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 2vk4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEITLGRYLF ERLKQVEVQT IFGLPGDFNL SLLDNIYEVP GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARLKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSVSSQAXXX LLHHTLGNGD FTVFHRMSSN ISETTAMITD INTAPAEIDR DATA SEQUENCE CIRTTYVSQR PVYLGLPANL VDLTVPASLL DTPIDLSLKP NDPEAEEEVI DATA SEQUENCE ENVLQLIKEA KNPVILADAC CSRHDAKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEKHPRFGG VYVGTLSSPA VKEAVESADL VLSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DYTKIRSATF PGVQMKFALQ KLLTKVADAA KGYKPVPVPS DATA SEQUENCE EPEHNEAVAD STPLKQEWVW TQVGEFLREG DVVITETGTS AFGINQTHFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIERLIH GETAQYNCIQ NWQHLELLPT DATA SEQUENCE FGAKDYEAVR VSTTGEWNKL TTDEKFQDNT RIRLIEVMLP TMDAPSNLVK DATA SEQUENCE QAQLTAATNA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 E N 3.356 123.566 120.200 0.017 0.000 2.256 3 E HA 0.677 4.932 4.350 -0.158 0.000 0.267 3 E C -0.489 176.127 176.600 0.027 0.000 0.892 3 E CA -0.778 55.633 56.400 0.018 0.000 0.775 3 E CB 2.253 31.957 29.700 0.007 0.000 1.207 3 E HN 0.737 nan 8.360 nan 0.000 0.420 4 I N -2.370 118.224 120.570 0.039 0.000 3.042 4 I HA 0.500 4.575 4.170 -0.158 0.000 0.310 4 I C 0.387 176.533 176.117 0.048 0.000 1.117 4 I CA -1.085 60.246 61.300 0.052 0.000 1.003 4 I CB 1.913 39.961 38.000 0.080 0.000 1.228 4 I HN 0.368 nan 8.210 nan 0.000 0.443 5 T N 0.390 114.974 114.554 0.050 0.000 2.860 5 T HA 0.184 4.440 4.350 -0.158 0.000 0.299 5 T C 0.860 175.590 174.700 0.050 0.000 1.045 5 T CA -0.497 61.625 62.100 0.036 0.000 1.071 5 T CB 1.229 70.117 68.868 0.035 0.000 0.985 5 T HN 0.673 nan 8.240 nan 0.000 0.537 6 L N 2.380 123.609 121.223 0.010 0.000 2.079 6 L HA 0.139 4.385 4.340 -0.158 0.000 0.210 6 L C 2.604 179.494 176.870 0.033 0.000 1.081 6 L CA 2.436 57.275 54.840 -0.002 0.000 0.752 6 L CB -1.407 40.617 42.059 -0.058 0.000 0.896 6 L HN 1.014 nan 8.230 nan 0.000 0.433 7 G N -0.969 107.843 108.800 0.019 0.000 2.446 7 G HA2 -0.388 3.477 3.960 -0.158 0.000 0.217 7 G HA3 -0.388 3.477 3.960 -0.158 0.000 0.217 7 G C 1.746 176.705 174.900 0.098 0.000 1.168 7 G CA 0.985 46.099 45.100 0.023 0.000 0.771 7 G HN 0.376 nan 8.290 nan 0.000 0.551 8 R N -0.373 120.210 120.500 0.140 0.000 2.081 8 R HA -0.095 4.151 4.340 -0.158 0.000 0.235 8 R C 2.205 178.580 176.300 0.126 0.000 1.131 8 R CA 1.524 57.722 56.100 0.164 0.000 0.960 8 R CB -1.137 29.230 30.300 0.112 0.000 0.856 8 R HN 0.450 nan 8.270 nan 0.000 0.436 9 Y N 0.401 120.692 120.300 -0.014 0.000 2.097 9 Y HA -0.272 4.183 4.550 -0.158 0.000 0.282 9 Y C 1.890 177.739 175.900 -0.085 0.000 1.152 9 Y CA 2.092 60.168 58.100 -0.039 0.000 1.136 9 Y CB -0.555 37.876 38.460 -0.048 0.000 0.975 9 Y HN 0.211 nan 8.280 nan 0.000 0.498 10 L N -0.207 121.010 121.223 -0.009 0.000 1.978 10 L HA -0.290 3.955 4.340 -0.158 0.000 0.218 10 L C 2.031 178.703 176.870 -0.330 0.000 1.075 10 L CA 2.214 56.898 54.840 -0.260 0.000 0.767 10 L CB -1.240 40.513 42.059 -0.510 0.000 0.890 10 L HN 0.255 nan 8.230 nan 0.000 0.434 11 F N 0.025 119.932 119.950 -0.072 0.000 2.186 11 F HA -0.093 4.339 4.527 -0.159 0.000 0.299 11 F C 2.520 178.251 175.800 -0.114 0.000 1.090 11 F CA 1.173 59.119 58.000 -0.091 0.000 1.307 11 F CB -0.802 38.144 39.000 -0.091 0.000 1.019 11 F HN 0.147 nan 8.300 nan 0.000 0.489 12 E N 0.291 120.500 120.200 0.015 0.000 2.058 12 E HA -0.192 4.063 4.350 -0.158 0.000 0.194 12 E C 2.374 178.876 176.600 -0.164 0.000 0.997 12 E CA 0.892 57.243 56.400 -0.082 0.000 0.801 12 E CB -0.349 29.279 29.700 -0.119 0.000 0.746 12 E HN 0.276 nan 8.360 nan 0.000 0.450 13 R N 0.570 120.892 120.500 -0.297 0.000 2.096 13 R HA -0.052 4.193 4.340 -0.158 0.000 0.235 13 R C 2.587 178.804 176.300 -0.139 0.000 1.127 13 R CA 0.629 56.561 56.100 -0.280 0.000 0.968 13 R CB -0.881 29.196 30.300 -0.372 0.000 0.861 13 R HN 0.262 nan 8.270 nan 0.000 0.440 14 L N 0.514 121.684 121.223 -0.089 0.000 2.056 14 L HA -0.145 4.100 4.340 -0.158 0.000 0.207 14 L C 2.609 179.477 176.870 -0.004 0.000 1.078 14 L CA 1.339 56.167 54.840 -0.021 0.000 0.749 14 L CB -0.428 41.650 42.059 0.031 0.000 0.901 14 L HN 0.138 nan 8.230 nan 0.000 0.433 15 K N 0.219 120.617 120.400 -0.004 0.000 2.103 15 K HA -0.246 3.979 4.320 -0.158 0.000 0.207 15 K C 2.054 178.638 176.600 -0.026 0.000 1.048 15 K CA 1.561 57.843 56.287 -0.009 0.000 0.930 15 K CB -0.016 32.478 32.500 -0.010 0.000 0.716 15 K HN 0.355 nan 8.250 nan 0.000 0.444 16 Q N -0.084 119.684 119.800 -0.053 0.000 2.364 16 Q HA -0.063 4.182 4.340 -0.158 0.000 0.207 16 Q C 1.413 177.369 176.000 -0.073 0.000 0.970 16 Q CA 1.230 56.993 55.803 -0.065 0.000 0.888 16 Q CB 0.377 29.061 28.738 -0.089 0.000 0.951 16 Q HN 0.360 nan 8.270 nan 0.000 0.469 17 V N -3.002 116.873 119.914 -0.066 0.000 3.271 17 V HA 0.213 4.238 4.120 -0.158 0.000 0.327 17 V C -0.069 176.016 176.094 -0.015 0.000 1.389 17 V CA -0.132 62.120 62.300 -0.082 0.000 1.156 17 V CB -0.367 31.393 31.823 -0.106 0.000 1.103 17 V HN 0.290 nan 8.190 nan 0.000 0.453 18 E N -1.401 118.801 120.200 0.003 0.000 3.413 18 E HA -0.162 4.093 4.350 -0.158 0.000 0.300 18 E C 0.069 176.734 176.600 0.107 0.000 0.891 18 E CA 0.658 57.079 56.400 0.035 0.000 1.050 18 E CB -1.647 28.063 29.700 0.017 0.000 1.534 18 E HN 0.583 nan 8.360 nan 0.000 0.436 19 V N 1.384 121.370 119.914 0.120 0.000 2.408 19 V HA 0.039 4.064 4.120 -0.158 0.000 0.267 19 V C 1.176 177.307 176.094 0.061 0.000 1.047 19 V CA 0.662 63.067 62.300 0.175 0.000 0.937 19 V CB 1.269 33.164 31.823 0.120 0.000 0.999 19 V HN 0.223 nan 8.190 nan 0.000 0.472 20 Q N 1.885 121.716 119.800 0.052 0.000 2.422 20 Q HA 0.157 4.402 4.340 -0.158 0.000 0.255 20 Q C 0.235 176.067 176.000 -0.281 0.000 0.864 20 Q CA 0.291 56.057 55.803 -0.062 0.000 0.968 20 Q CB 1.043 29.783 28.738 0.004 0.000 1.130 20 Q HN 0.742 nan 8.270 nan 0.000 0.556 21 T N 1.746 115.983 114.554 -0.528 0.000 2.771 21 T HA 0.424 4.679 4.350 -0.158 0.000 0.281 21 T C -0.495 173.513 174.700 -1.153 0.000 0.982 21 T CA -0.380 61.098 62.100 -1.038 0.000 0.978 21 T CB 1.244 69.203 68.868 -1.516 0.000 0.930 21 T HN -0.017 nan 8.240 nan 0.000 0.447 22 I N 3.742 123.748 120.570 -0.939 0.000 2.377 22 I HA 0.465 4.540 4.170 -0.158 0.000 0.293 22 I C -0.341 175.205 176.117 -0.951 0.000 0.987 22 I CA -0.956 59.969 61.300 -0.625 0.000 1.185 22 I CB 0.839 38.801 38.000 -0.063 0.000 1.341 22 I HN 0.527 nan 8.210 nan 0.000 0.455 23 F N 2.871 122.551 119.950 -0.449 0.000 2.411 23 F HA 0.834 5.267 4.527 -0.156 0.000 0.324 23 F C 1.056 176.553 175.800 -0.505 0.000 1.086 23 F CA -0.025 57.644 58.000 -0.551 0.000 1.028 23 F CB 1.522 40.310 39.000 -0.353 0.000 1.284 23 F HN 0.679 nan 8.300 nan 0.000 0.501 24 G N 0.133 108.744 108.800 -0.316 0.000 2.331 24 G HA2 0.282 4.147 3.960 -0.158 0.000 0.402 24 G HA3 0.282 4.147 3.960 -0.158 0.000 0.402 24 G C -2.424 172.473 174.900 -0.005 0.000 1.275 24 G CA -1.211 43.860 45.100 -0.048 0.000 1.003 24 G HN 0.541 nan 8.290 nan 0.000 0.500 25 L N 1.712 123.138 121.223 0.338 0.000 2.370 25 L HA 0.710 4.955 4.340 -0.158 0.000 0.266 25 L C -1.869 175.275 176.870 0.456 0.000 1.002 25 L CA -1.624 53.472 54.840 0.427 0.000 0.818 25 L CB 2.586 44.768 42.059 0.204 0.000 1.325 25 L HN 0.554 nan 8.230 nan 0.000 0.418 26 P HA 0.464 nan 4.420 nan 0.000 0.274 26 P C -0.616 176.733 177.300 0.082 0.000 1.237 26 P CA -0.133 63.034 63.100 0.112 0.000 0.793 26 P CB 1.607 33.319 31.700 0.020 0.000 0.977 27 G N 0.510 109.324 108.800 0.024 0.000 2.489 27 G HA2 0.194 4.059 3.960 -0.158 0.000 0.305 27 G HA3 0.194 4.059 3.960 -0.158 0.000 0.305 27 G C -0.198 174.660 174.900 -0.070 0.000 1.311 27 G CA -0.471 44.631 45.100 0.003 0.000 0.813 27 G HN 0.273 nan 8.290 nan 0.000 0.480 28 D N -0.344 119.965 120.400 -0.153 0.000 2.149 28 D HA -0.085 4.460 4.640 -0.158 0.000 0.194 28 D C 1.345 177.256 176.300 -0.648 0.000 1.001 28 D CA 1.846 55.570 54.000 -0.460 0.000 0.849 28 D CB -0.133 40.299 40.800 -0.614 0.000 0.939 28 D HN 0.238 nan 8.370 nan 0.000 0.449 29 F N -0.450 119.522 119.950 0.036 0.000 2.668 29 F HA 0.280 4.711 4.527 -0.159 0.000 0.301 29 F C 0.929 176.717 175.800 -0.020 0.000 1.106 29 F CA -0.499 57.500 58.000 -0.002 0.000 1.289 29 F CB -0.102 38.880 39.000 -0.029 0.000 1.006 29 F HN -0.079 nan 8.300 nan 0.000 0.535 30 N N -0.405 118.334 118.700 0.064 0.000 2.159 30 N HA 0.070 4.715 4.740 -0.158 0.000 0.217 30 N C 0.968 176.442 175.510 -0.059 0.000 1.223 30 N CA 0.092 53.153 53.050 0.018 0.000 0.896 30 N CB -0.591 37.914 38.487 0.031 0.000 1.064 30 N HN 0.267 nan 8.380 nan 0.000 0.518 31 L N -0.127 121.052 121.223 -0.073 0.000 2.046 31 L HA -0.024 4.221 4.340 -0.158 0.000 0.208 31 L C 1.862 178.681 176.870 -0.086 0.000 1.077 31 L CA 1.291 56.068 54.840 -0.105 0.000 0.747 31 L CB -0.613 41.395 42.059 -0.085 0.000 0.896 31 L HN 0.132 nan 8.230 nan 0.000 0.432 32 S N 0.243 115.915 115.700 -0.046 0.000 2.383 32 S HA -0.141 4.234 4.470 -0.158 0.000 0.227 32 S C 1.872 176.464 174.600 -0.013 0.000 1.026 32 S CA 1.032 59.217 58.200 -0.025 0.000 0.981 32 S CB -0.335 62.860 63.200 -0.009 0.000 0.818 32 S HN 0.235 nan 8.310 nan 0.000 0.472 33 L N 2.297 123.518 121.223 -0.003 0.000 1.990 33 L HA -0.072 4.173 4.340 -0.158 0.000 0.213 33 L C 1.926 178.829 176.870 0.055 0.000 1.072 33 L CA 1.753 56.628 54.840 0.059 0.000 0.755 33 L CB -0.771 41.318 42.059 0.051 0.000 0.889 33 L HN 0.297 nan 8.230 nan 0.000 0.432 34 L N -0.896 120.239 121.223 -0.147 0.000 2.131 34 L HA -0.199 4.047 4.340 -0.158 0.000 0.210 34 L C 2.210 178.798 176.870 -0.469 0.000 1.092 34 L CA 1.063 55.650 54.840 -0.421 0.000 0.759 34 L CB -1.043 40.601 42.059 -0.692 0.000 0.903 34 L HN 0.288 nan 8.230 nan 0.000 0.435 35 D N 0.712 120.987 120.400 -0.209 0.000 2.172 35 D HA -0.206 4.339 4.640 -0.158 0.000 0.196 35 D C 1.812 178.029 176.300 -0.139 0.000 0.999 35 D CA 1.429 55.386 54.000 -0.072 0.000 0.856 35 D CB -0.396 40.404 40.800 -0.000 0.000 0.934 35 D HN 0.437 nan 8.370 nan 0.000 0.453 36 N N 0.068 118.684 118.700 -0.140 0.000 2.289 36 N HA -0.056 4.589 4.740 -0.158 0.000 0.184 36 N C 1.914 177.230 175.510 -0.324 0.000 1.016 36 N CA 0.380 53.381 53.050 -0.081 0.000 0.872 36 N CB -0.054 38.548 38.487 0.193 0.000 0.973 36 N HN 0.225 nan 8.380 nan 0.000 0.433 37 I N 0.012 120.085 120.570 -0.828 0.000 2.145 37 I HA -0.336 3.739 4.170 -0.158 0.000 0.244 37 I C 1.259 177.060 176.117 -0.527 0.000 1.075 37 I CA 1.410 62.111 61.300 -0.999 0.000 1.332 37 I CB -0.422 36.848 38.000 -1.218 0.000 1.033 37 I HN 0.220 nan 8.210 nan 0.000 0.410 38 Y N 0.555 120.738 120.300 -0.196 0.000 2.509 38 Y HA -0.080 4.376 4.550 -0.158 0.000 0.293 38 Y C 2.351 178.208 175.900 -0.071 0.000 1.133 38 Y CA 0.410 58.448 58.100 -0.103 0.000 1.283 38 Y CB -0.578 37.834 38.460 -0.081 0.000 1.001 38 Y HN 0.156 nan 8.280 nan 0.000 0.555 39 E N -0.032 120.188 120.200 0.033 0.000 2.482 39 E HA 0.045 4.301 4.350 -0.158 0.000 0.196 39 E C -0.114 176.492 176.600 0.010 0.000 1.047 39 E CA 0.294 56.711 56.400 0.028 0.000 0.869 39 E CB 0.201 29.915 29.700 0.024 0.000 0.836 39 E HN 0.096 nan 8.360 nan 0.000 0.520 40 V N 3.269 123.169 119.914 -0.022 0.000 2.334 40 V HA 0.211 4.236 4.120 -0.158 0.000 0.281 40 V C -2.341 173.748 176.094 -0.009 0.000 1.016 40 V CA -2.100 60.191 62.300 -0.013 0.000 0.832 40 V CB 1.359 33.173 31.823 -0.016 0.000 0.999 40 V HN -0.099 nan 8.190 nan 0.000 0.439 41 P HA 0.195 nan 4.420 nan 0.000 0.262 41 P C 1.052 178.355 177.300 0.005 0.000 1.182 41 P CA 1.519 64.626 63.100 0.012 0.000 0.761 41 P CB 0.570 32.277 31.700 0.013 0.000 0.795 42 G N 1.883 110.692 108.800 0.014 0.000 2.213 42 G HA2 -0.205 3.660 3.960 -0.158 0.000 0.236 42 G HA3 -0.205 3.660 3.960 -0.158 0.000 0.236 42 G C 0.167 175.054 174.900 -0.021 0.000 0.991 42 G CA -0.402 44.703 45.100 0.008 0.000 0.629 42 G HN 0.397 nan 8.290 nan 0.000 0.517 43 M N 0.783 120.354 119.600 -0.049 0.000 2.288 43 M HA 0.631 5.016 4.480 -0.158 0.000 0.334 43 M C 0.806 177.031 176.300 -0.126 0.000 1.150 43 M CA -0.252 54.974 55.300 -0.122 0.000 1.118 43 M CB 1.095 33.586 32.600 -0.182 0.000 1.501 43 M HN 0.605 nan 8.290 nan 0.000 0.462 44 R N 0.601 120.965 120.500 -0.227 0.000 2.799 44 R HA 0.547 4.793 4.340 -0.158 0.000 0.270 44 R C -1.662 174.494 176.300 -0.240 0.000 1.010 44 R CA -0.956 55.053 56.100 -0.152 0.000 0.916 44 R CB 1.876 32.040 30.300 -0.226 0.000 1.228 44 R HN 0.823 nan 8.270 nan 0.000 0.469 45 W N 2.236 123.406 121.300 -0.217 0.000 2.329 45 W HA 0.409 4.974 4.660 -0.158 0.000 0.312 45 W C 0.040 176.501 176.519 -0.097 0.000 1.054 45 W CA -0.294 56.913 57.345 -0.230 0.000 1.245 45 W CB 1.806 31.203 29.460 -0.105 0.000 1.255 45 W HN 0.963 nan 8.180 nan 0.000 0.436 46 A N 4.642 126.947 122.820 -0.859 0.000 1.908 46 A HA 0.026 4.252 4.320 -0.158 0.000 0.218 46 A C 1.548 179.091 177.584 -0.067 0.000 1.181 46 A CA 1.826 53.495 52.037 -0.612 0.000 0.627 46 A CB -1.250 17.305 19.000 -0.743 0.000 0.818 46 A HN 1.597 nan 8.150 nan 0.000 0.445 47 G N -0.314 108.113 108.800 -0.622 0.000 2.417 47 G HA2 -0.224 3.641 3.960 -0.158 0.000 0.291 47 G HA3 -0.224 3.641 3.960 -0.158 0.000 0.291 47 G C -0.355 174.516 174.900 -0.048 0.000 1.094 47 G CA 0.226 45.224 45.100 -0.172 0.000 1.146 47 G HN 0.728 nan 8.290 nan 0.000 0.519 48 N N -0.379 118.234 118.700 -0.145 0.000 2.444 48 N HA 0.546 5.192 4.740 -0.158 0.000 0.255 48 N C 1.494 177.010 175.510 0.009 0.000 1.255 48 N CA 0.338 53.374 53.050 -0.022 0.000 0.933 48 N CB 0.797 39.268 38.487 -0.028 0.000 1.143 48 N HN 0.525 nan 8.380 nan 0.000 0.453 49 A N 0.745 123.567 122.820 0.002 0.000 2.081 49 A HA 0.050 4.275 4.320 -0.158 0.000 0.214 49 A C 0.195 177.781 177.584 0.004 0.000 1.158 49 A CA 0.859 52.888 52.037 -0.014 0.000 0.724 49 A CB -0.603 18.352 19.000 -0.074 0.000 0.826 49 A HN 0.859 nan 8.150 nan 0.000 0.463 50 N N -2.696 116.009 118.700 0.008 0.000 2.927 50 N HA 0.313 4.958 4.740 -0.158 0.000 0.248 50 N C -0.465 175.039 175.510 -0.010 0.000 1.443 50 N CA -0.442 52.614 53.050 0.011 0.000 0.870 50 N CB 0.355 38.852 38.487 0.017 0.000 1.444 50 N HN -0.161 nan 8.380 nan 0.000 0.519 51 E N -0.324 119.868 120.200 -0.013 0.000 2.208 51 E HA 0.038 4.293 4.350 -0.158 0.000 0.193 51 E C 1.344 177.874 176.600 -0.116 0.000 0.988 51 E CA 0.555 56.931 56.400 -0.039 0.000 0.828 51 E CB -0.113 29.580 29.700 -0.012 0.000 0.763 51 E HN 0.522 nan 8.360 nan 0.000 0.478 52 L N 1.099 122.241 121.223 -0.135 0.000 2.027 52 L HA -0.148 4.097 4.340 -0.158 0.000 0.206 52 L C 1.329 177.949 176.870 -0.418 0.000 1.074 52 L CA 1.724 56.388 54.840 -0.294 0.000 0.745 52 L CB -0.458 41.456 42.059 -0.242 0.000 0.898 52 L HN 0.037 nan 8.230 nan 0.000 0.433 53 N N 0.362 118.964 118.700 -0.162 0.000 2.166 53 N HA -0.140 4.505 4.740 -0.158 0.000 0.186 53 N C 1.835 177.312 175.510 -0.055 0.000 1.019 53 N CA 1.497 54.544 53.050 -0.005 0.000 0.856 53 N CB -0.626 37.899 38.487 0.063 0.000 0.993 53 N HN 0.537 nan 8.380 nan 0.000 0.426 54 A N 0.784 123.548 122.820 -0.094 0.000 1.933 54 A HA 0.068 4.293 4.320 -0.158 0.000 0.218 54 A C 2.337 179.802 177.584 -0.198 0.000 1.175 54 A CA 1.790 53.761 52.037 -0.109 0.000 0.628 54 A CB -0.726 18.242 19.000 -0.053 0.000 0.814 54 A HN 0.319 nan 8.150 nan 0.000 0.444 55 A N -1.310 121.392 122.820 -0.198 0.000 1.898 55 A HA -0.005 4.221 4.320 -0.158 0.000 0.216 55 A C 2.061 179.615 177.584 -0.049 0.000 1.181 55 A CA 1.415 53.341 52.037 -0.186 0.000 0.620 55 A CB -0.747 18.106 19.000 -0.245 0.000 0.819 55 A HN 0.510 nan 8.150 nan 0.000 0.442 56 Y N 0.068 120.341 120.300 -0.045 0.000 2.165 56 Y HA -0.130 4.323 4.550 -0.162 0.000 0.286 56 Y C 2.943 178.719 175.900 -0.206 0.000 1.155 56 Y CA 0.378 58.474 58.100 -0.006 0.000 1.164 56 Y CB -1.138 37.310 38.460 -0.020 0.000 0.978 56 Y HN 0.340 nan 8.280 nan 0.000 0.513 57 A N -0.057 122.654 122.820 -0.181 0.000 1.873 57 A HA -0.050 4.176 4.320 -0.158 0.000 0.215 57 A C 2.540 179.629 177.584 -0.825 0.000 1.186 57 A CA 1.786 53.518 52.037 -0.509 0.000 0.616 57 A CB -1.239 17.368 19.000 -0.656 0.000 0.823 57 A HN 0.359 nan 8.150 nan 0.000 0.442 58 A N 0.044 122.326 122.820 -0.897 0.000 1.948 58 A HA -0.280 3.945 4.320 -0.158 0.000 0.220 58 A C 1.944 179.478 177.584 -0.084 0.000 1.177 58 A CA 2.214 53.951 52.037 -0.500 0.000 0.636 58 A CB -0.627 18.268 19.000 -0.176 0.000 0.815 58 A HN 0.603 nan 8.150 nan 0.000 0.449 59 D N -0.478 119.914 120.400 -0.013 0.000 2.097 59 D HA -0.076 4.470 4.640 -0.158 0.000 0.197 59 D C 2.120 178.514 176.300 0.155 0.000 0.984 59 D CA 1.669 55.754 54.000 0.141 0.000 0.826 59 D CB -0.631 40.354 40.800 0.308 0.000 0.973 59 D HN 0.305 nan 8.370 nan 0.000 0.460 60 G N -0.702 108.144 108.800 0.076 0.000 2.440 60 G HA2 -0.322 3.544 3.960 -0.158 0.000 0.218 60 G HA3 -0.322 3.544 3.960 -0.158 0.000 0.218 60 G C 1.692 176.654 174.900 0.104 0.000 1.154 60 G CA 0.992 46.130 45.100 0.064 0.000 0.767 60 G HN 0.396 nan 8.290 nan 0.000 0.552 61 Y N 1.806 122.089 120.300 -0.029 0.000 2.145 61 Y HA 0.023 4.478 4.550 -0.159 0.000 0.286 61 Y C 2.948 178.880 175.900 0.054 0.000 1.145 61 Y CA 1.569 59.708 58.100 0.066 0.000 1.148 61 Y CB -0.224 38.352 38.460 0.194 0.000 0.981 61 Y HN 0.246 nan 8.280 nan 0.000 0.507 62 A N 0.345 123.319 122.820 0.257 0.000 1.969 62 A HA -0.168 4.058 4.320 -0.158 0.000 0.218 62 A C 2.230 179.831 177.584 0.029 0.000 1.169 62 A CA 1.576 53.704 52.037 0.153 0.000 0.635 62 A CB -0.576 18.514 19.000 0.151 0.000 0.810 62 A HN 0.527 nan 8.150 nan 0.000 0.445 63 R N -0.709 119.823 120.500 0.053 0.000 2.091 63 R HA -0.044 4.202 4.340 -0.158 0.000 0.238 63 R C 1.951 178.152 176.300 -0.166 0.000 1.136 63 R CA 1.538 57.675 56.100 0.062 0.000 0.959 63 R CB -0.371 30.079 30.300 0.250 0.000 0.856 63 R HN 0.500 nan 8.270 nan 0.000 0.437 64 L N -0.362 120.704 121.223 -0.262 0.000 2.127 64 L HA -0.052 4.193 4.340 -0.158 0.000 0.203 64 L C 2.071 178.736 176.870 -0.341 0.000 1.080 64 L CA 1.031 55.604 54.840 -0.446 0.000 0.768 64 L CB -0.003 41.830 42.059 -0.376 0.000 0.924 64 L HN 0.004 nan 8.230 nan 0.000 0.444 65 K N -0.838 119.380 120.400 -0.304 0.000 2.361 65 K HA 0.150 4.375 4.320 -0.158 0.000 0.194 65 K C 1.075 177.636 176.600 -0.066 0.000 1.032 65 K CA 0.762 56.902 56.287 -0.244 0.000 1.048 65 K CB 0.653 32.883 32.500 -0.449 0.000 0.842 65 K HN 0.246 nan 8.250 nan 0.000 0.526 66 G N 0.478 109.247 108.800 -0.051 0.000 2.279 66 G HA2 -0.278 3.587 3.960 -0.158 0.000 0.223 66 G HA3 -0.278 3.587 3.960 -0.158 0.000 0.223 66 G C 0.095 175.038 174.900 0.071 0.000 1.015 66 G CA 0.395 45.493 45.100 -0.002 0.000 0.621 66 G HN 0.395 nan 8.290 nan 0.000 0.506 67 M N -1.264 118.438 119.600 0.170 0.000 2.949 67 M HA 0.742 5.127 4.480 -0.158 0.000 0.270 67 M C -0.532 175.949 176.300 0.302 0.000 1.221 67 M CA -0.053 55.369 55.300 0.204 0.000 0.818 67 M CB 1.714 34.458 32.600 0.239 0.000 1.635 67 M HN 1.255 nan 8.290 nan 0.000 0.492 68 S N 0.019 115.872 115.700 0.255 0.000 2.688 68 S HA 0.860 5.235 4.470 -0.158 0.000 0.275 68 S C -1.599 173.086 174.600 0.141 0.000 1.175 68 S CA -0.679 57.676 58.200 0.258 0.000 0.818 68 S CB 1.736 65.127 63.200 0.319 0.000 1.157 68 S HN 1.407 nan 8.310 nan 0.000 0.482 69 C N 1.543 120.902 119.300 0.098 0.000 2.551 69 C HA 0.782 5.147 4.460 -0.158 0.000 0.332 69 C C -0.805 174.265 174.990 0.134 0.000 1.139 69 C CA -0.560 58.516 59.018 0.096 0.000 1.328 69 C CB -0.246 27.535 27.740 0.069 0.000 1.903 69 C HN 0.970 nan 8.230 nan 0.000 0.459 70 I N 6.847 127.499 120.570 0.137 0.000 2.474 70 I HA 0.674 4.749 4.170 -0.158 0.000 0.294 70 I C -1.052 175.197 176.117 0.220 0.000 1.005 70 I CA -0.832 60.554 61.300 0.143 0.000 1.113 70 I CB 1.262 39.271 38.000 0.015 0.000 1.289 70 I HN 0.679 nan 8.210 nan 0.000 0.436 71 I N 6.729 127.465 120.570 0.278 0.000 2.433 71 I HA 0.446 4.521 4.170 -0.158 0.000 0.292 71 I C -0.114 176.196 176.117 0.322 0.000 1.001 71 I CA -0.306 61.180 61.300 0.309 0.000 1.119 71 I CB 2.100 40.313 38.000 0.356 0.000 1.289 71 I HN 0.601 nan 8.210 nan 0.000 0.438 72 T N 0.391 115.101 114.554 0.259 0.000 2.864 72 T HA 0.623 4.878 4.350 -0.158 0.000 0.289 72 T C -0.210 174.580 174.700 0.149 0.000 1.082 72 T CA -0.783 61.456 62.100 0.230 0.000 1.009 72 T CB 1.879 70.930 68.868 0.306 0.000 1.234 72 T HN 0.585 nan 8.240 nan 0.000 0.526 73 T N -0.625 114.001 114.554 0.120 0.000 2.929 73 T HA 0.582 4.837 4.350 -0.158 0.000 0.284 73 T C -0.184 174.585 174.700 0.115 0.000 1.014 73 T CA -0.812 61.366 62.100 0.130 0.000 1.051 73 T CB 0.504 69.422 68.868 0.084 0.000 1.028 73 T HN 0.593 nan 8.240 nan 0.000 0.485 74 F N 2.731 122.704 119.950 0.039 0.000 2.579 74 F HA 0.291 4.724 4.527 -0.156 0.000 0.397 74 F C 1.547 177.233 175.800 -0.189 0.000 1.027 74 F CA 1.644 59.646 58.000 0.004 0.000 1.217 74 F CB -0.711 38.328 39.000 0.065 0.000 0.986 74 F HN 1.253 nan 8.300 nan 0.000 0.551 75 G N 4.011 112.227 108.800 -0.974 0.000 4.610 75 G HA2 -0.380 3.485 3.960 -0.158 0.000 0.323 75 G HA3 -0.380 3.485 3.960 -0.158 0.000 0.323 75 G C 1.074 175.519 174.900 -0.757 0.000 1.377 75 G CA 1.334 45.527 45.100 -1.511 0.000 1.023 75 G HN 1.564 nan 8.290 nan 0.000 0.755 76 V N -0.021 119.611 119.914 -0.470 0.000 2.427 76 V HA 0.294 4.319 4.120 -0.158 0.000 0.248 76 V C 2.765 178.765 176.094 -0.158 0.000 1.051 76 V CA 2.664 64.815 62.300 -0.248 0.000 1.048 76 V CB -1.448 30.292 31.823 -0.139 0.000 0.666 76 V HN 1.539 nan 8.190 nan 0.000 0.456 77 G N 1.576 110.299 108.800 -0.129 0.000 2.424 77 G HA2 -0.209 3.657 3.960 -0.158 0.000 0.214 77 G HA3 -0.209 3.657 3.960 -0.158 0.000 0.214 77 G C 1.486 176.399 174.900 0.023 0.000 1.202 77 G CA 0.911 46.001 45.100 -0.016 0.000 0.793 77 G HN 0.764 nan 8.290 nan 0.000 0.534 78 E N 0.481 120.702 120.200 0.034 0.000 2.085 78 E HA -0.103 4.152 4.350 -0.158 0.000 0.194 78 E C 2.379 179.045 176.600 0.110 0.000 0.994 78 E CA 0.918 57.422 56.400 0.173 0.000 0.801 78 E CB -0.512 29.258 29.700 0.116 0.000 0.743 78 E HN 0.432 nan 8.360 nan 0.000 0.453 79 L N 1.186 122.374 121.223 -0.057 0.000 2.217 79 L HA -0.061 4.184 4.340 -0.158 0.000 0.211 79 L C 2.434 179.294 176.870 -0.016 0.000 1.107 79 L CA 0.868 55.684 54.840 -0.040 0.000 0.783 79 L CB -0.251 41.734 42.059 -0.122 0.000 0.919 79 L HN 0.157 nan 8.230 nan 0.000 0.442 80 S N 0.233 115.915 115.700 -0.029 0.000 2.423 80 S HA -0.082 4.293 4.470 -0.158 0.000 0.231 80 S C 1.993 176.564 174.600 -0.047 0.000 1.014 80 S CA 1.099 59.283 58.200 -0.027 0.000 0.965 80 S CB -0.077 63.108 63.200 -0.025 0.000 0.785 80 S HN 0.495 nan 8.310 nan 0.000 0.495 81 A N 0.722 123.516 122.820 -0.042 0.000 2.218 81 A HA 0.324 4.549 4.320 -0.158 0.000 0.209 81 A C 1.817 179.341 177.584 -0.100 0.000 1.168 81 A CA 0.098 52.062 52.037 -0.121 0.000 0.804 81 A CB -0.416 18.468 19.000 -0.194 0.000 0.834 81 A HN 0.424 nan 8.150 nan 0.000 0.482 82 L N -0.295 120.919 121.223 -0.015 0.000 2.079 82 L HA -0.222 4.023 4.340 -0.158 0.000 0.210 82 L C 2.448 179.325 176.870 0.012 0.000 1.081 82 L CA 1.657 56.508 54.840 0.019 0.000 0.752 82 L CB -0.483 41.607 42.059 0.052 0.000 0.896 82 L HN 0.500 nan 8.230 nan 0.000 0.433 83 N N 0.310 119.037 118.700 0.044 0.000 2.244 83 N HA -0.124 4.521 4.740 -0.158 0.000 0.183 83 N C 1.793 177.377 175.510 0.124 0.000 1.016 83 N CA 1.341 54.489 53.050 0.163 0.000 0.866 83 N CB -0.149 38.487 38.487 0.248 0.000 0.980 83 N HN 0.225 nan 8.380 nan 0.000 0.430 84 G N 0.894 109.660 108.800 -0.056 0.000 2.433 84 G HA2 -0.156 3.709 3.960 -0.158 0.000 0.216 84 G HA3 -0.156 3.709 3.960 -0.158 0.000 0.216 84 G C 1.390 176.271 174.900 -0.032 0.000 1.186 84 G CA 0.745 45.824 45.100 -0.035 0.000 0.779 84 G HN 0.252 nan 8.290 nan 0.000 0.543 85 I N 2.064 122.581 120.570 -0.089 0.000 2.208 85 I HA -0.171 3.904 4.170 -0.158 0.000 0.245 85 I C 3.243 179.279 176.117 -0.135 0.000 1.097 85 I CA 1.297 62.553 61.300 -0.073 0.000 1.363 85 I CB -1.379 36.610 38.000 -0.018 0.000 1.051 85 I HN 0.267 nan 8.210 nan 0.000 0.413 86 A N 0.894 123.563 122.820 -0.251 0.000 1.930 86 A HA -0.055 4.170 4.320 -0.158 0.000 0.217 86 A C 2.523 179.543 177.584 -0.939 0.000 1.175 86 A CA 1.709 53.441 52.037 -0.509 0.000 0.627 86 A CB -1.264 17.418 19.000 -0.530 0.000 0.815 86 A HN 0.429 nan 8.150 nan 0.000 0.443 87 G N -0.591 107.592 108.800 -1.029 0.000 2.418 87 G HA2 -0.136 3.729 3.960 -0.158 0.000 0.217 87 G HA3 -0.136 3.729 3.960 -0.158 0.000 0.217 87 G C 1.787 176.428 174.900 -0.433 0.000 1.158 87 G CA 1.298 45.760 45.100 -1.063 0.000 0.771 87 G HN 0.501 nan 8.290 nan 0.000 0.545 88 S N -0.352 115.216 115.700 -0.221 0.000 2.383 88 S HA -0.109 4.266 4.470 -0.158 0.000 0.227 88 S C 1.920 176.457 174.600 -0.104 0.000 1.026 88 S CA 1.015 59.163 58.200 -0.087 0.000 0.981 88 S CB -0.419 62.775 63.200 -0.009 0.000 0.818 88 S HN 0.505 nan 8.310 nan 0.000 0.472 89 Y N 2.497 122.657 120.300 -0.234 0.000 2.089 89 Y HA -0.185 4.270 4.550 -0.159 0.000 0.282 89 Y C 2.558 178.330 175.900 -0.215 0.000 1.139 89 Y CA 1.272 59.234 58.100 -0.231 0.000 1.123 89 Y CB -0.839 37.481 38.460 -0.233 0.000 0.980 89 Y HN 0.218 nan 8.280 nan 0.000 0.493 90 A N 0.152 122.892 122.820 -0.134 0.000 1.917 90 A HA -0.224 4.001 4.320 -0.158 0.000 0.219 90 A C 1.798 179.391 177.584 0.014 0.000 1.182 90 A CA 2.161 54.161 52.037 -0.060 0.000 0.633 90 A CB -0.595 18.363 19.000 -0.070 0.000 0.819 90 A HN 0.667 nan 8.150 nan 0.000 0.448 91 E N -1.077 119.112 120.200 -0.020 0.000 2.499 91 E HA 0.114 4.369 4.350 -0.158 0.000 0.199 91 E C -0.982 175.701 176.600 0.138 0.000 1.016 91 E CA -0.277 56.144 56.400 0.034 0.000 0.933 91 E CB -0.156 29.513 29.700 -0.051 0.000 1.050 91 E HN 0.756 nan 8.360 nan 0.000 0.462 92 H N -0.289 118.689 119.070 -0.153 0.000 2.765 92 H HA -0.117 4.344 4.556 -0.159 0.000 0.332 92 H C -0.720 174.550 175.328 -0.097 0.000 1.180 92 H CA -0.112 55.858 56.048 -0.130 0.000 1.142 92 H CB -1.652 28.070 29.762 -0.067 0.000 1.576 92 H HN -0.033 nan 8.280 nan 0.000 0.420 93 V N 0.402 120.317 119.914 0.000 0.000 2.459 93 V HA 0.363 4.388 4.120 -0.158 0.000 0.295 93 V C 1.147 177.242 176.094 0.002 0.000 1.029 93 V CA -0.081 62.225 62.300 0.010 0.000 0.874 93 V CB 2.030 33.882 31.823 0.048 0.000 0.985 93 V HN 0.606 nan 8.190 nan 0.000 0.438 94 G N 3.942 112.742 108.800 0.000 0.000 2.716 94 G HA2 0.418 4.284 3.960 -0.158 0.000 0.296 94 G HA3 0.418 4.284 3.960 -0.158 0.000 0.296 94 G C -0.389 174.557 174.900 0.076 0.000 0.811 94 G CA -0.031 45.085 45.100 0.027 0.000 1.758 94 G HN 0.518 nan 8.290 nan 0.000 0.512 95 V N 3.915 123.875 119.914 0.076 0.000 2.357 95 V HA 0.254 4.280 4.120 -0.158 0.000 0.284 95 V C -0.010 176.147 176.094 0.104 0.000 1.018 95 V CA -0.949 61.404 62.300 0.089 0.000 0.841 95 V CB 1.553 33.413 31.823 0.062 0.000 0.991 95 V HN 0.550 nan 8.190 nan 0.000 0.437 96 L N 5.408 126.696 121.223 0.108 0.000 2.283 96 L HA 0.361 4.606 4.340 -0.158 0.000 0.287 96 L C 0.144 177.095 176.870 0.135 0.000 1.073 96 L CA 0.351 55.256 54.840 0.108 0.000 0.822 96 L CB 0.093 42.198 42.059 0.077 0.000 1.186 96 L HN 0.719 nan 8.230 nan 0.000 0.436 97 H N 4.868 123.942 119.070 0.006 0.000 2.820 97 H HA 0.395 4.856 4.556 -0.158 0.000 0.278 97 H C -1.030 174.196 175.328 -0.170 0.000 1.142 97 H CA -0.948 55.075 56.048 -0.042 0.000 1.346 97 H CB 0.716 30.477 29.762 -0.001 0.000 1.438 97 H HN 0.472 nan 8.280 nan 0.000 0.473 98 V N 6.637 126.559 119.914 0.014 0.000 2.432 98 V HA 0.127 4.152 4.120 -0.158 0.000 0.275 98 V C -0.024 175.941 176.094 -0.215 0.000 1.043 98 V CA -0.586 61.619 62.300 -0.159 0.000 0.925 98 V CB 1.292 33.072 31.823 -0.072 0.000 0.985 98 V HN 0.464 nan 8.190 nan 0.000 0.466 99 V N 3.820 123.503 119.914 -0.385 0.000 2.444 99 V HA 0.579 4.604 4.120 -0.158 0.000 0.294 99 V C 0.751 176.785 176.094 -0.099 0.000 1.022 99 V CA -0.539 61.605 62.300 -0.259 0.000 0.850 99 V CB 1.753 33.350 31.823 -0.376 0.000 0.992 99 V HN 0.966 nan 8.190 nan 0.000 0.426 100 G N 3.855 112.665 108.800 0.017 0.000 2.354 100 G HA2 0.492 4.357 3.960 -0.158 0.000 0.266 100 G HA3 0.492 4.357 3.960 -0.158 0.000 0.266 100 G C -0.187 174.771 174.900 0.097 0.000 1.242 100 G CA 0.068 45.208 45.100 0.066 0.000 0.923 100 G HN 0.960 nan 8.290 nan 0.000 0.476 101 V N 1.010 120.877 119.914 -0.077 0.000 3.103 101 V HA 0.807 4.833 4.120 -0.158 0.000 0.318 101 V C -2.609 173.032 176.094 -0.754 0.000 1.114 101 V CA -2.999 59.047 62.300 -0.423 0.000 1.020 101 V CB 2.188 33.826 31.823 -0.309 0.000 1.085 101 V HN 0.460 nan 8.190 nan 0.000 0.446 102 P HA 0.175 nan 4.420 nan 0.000 0.267 102 P C -0.083 176.887 177.300 -0.548 0.000 1.200 102 P CA 0.222 62.637 63.100 -1.142 0.000 0.772 102 P CB 0.285 31.225 31.700 -1.267 0.000 0.855 103 S N 1.007 116.531 115.700 -0.293 0.000 2.563 103 S HA -0.035 4.340 4.470 -0.158 0.000 0.284 103 S C 1.008 175.468 174.600 -0.234 0.000 1.331 103 S CA -0.641 57.440 58.200 -0.199 0.000 1.047 103 S CB 0.141 63.281 63.200 -0.101 0.000 0.859 103 S HN 0.366 nan 8.310 nan 0.000 0.514 104 V N 2.153 121.961 119.914 -0.176 0.000 3.513 104 V HA 0.084 4.110 4.120 -0.158 0.000 0.311 104 V C 0.631 176.652 176.094 -0.122 0.000 1.218 104 V CA 1.148 63.352 62.300 -0.159 0.000 1.266 104 V CB -1.547 30.200 31.823 -0.127 0.000 1.074 104 V HN 0.982 nan 8.190 nan 0.000 0.421 105 S N -1.648 113.976 115.700 -0.127 0.000 2.684 105 S HA 0.030 4.406 4.470 -0.158 0.000 0.268 105 S C 1.630 176.171 174.600 -0.099 0.000 1.075 105 S CA 0.576 58.719 58.200 -0.094 0.000 1.184 105 S CB 0.431 63.592 63.200 -0.064 0.000 1.129 105 S HN 0.581 nan 8.310 nan 0.000 0.630 106 S N 1.914 117.532 115.700 -0.138 0.000 2.428 106 S HA -0.048 4.327 4.470 -0.158 0.000 0.230 106 S C 1.734 176.214 174.600 -0.199 0.000 1.014 106 S CA 0.965 59.084 58.200 -0.135 0.000 0.957 106 S CB -0.150 62.977 63.200 -0.121 0.000 0.784 106 S HN 0.516 nan 8.310 nan 0.000 0.499 107 Q N 0.879 120.475 119.800 -0.341 0.000 1.984 107 Q HA 0.230 4.475 4.340 -0.158 0.000 0.196 107 Q C 1.473 177.426 176.000 -0.079 0.000 0.975 107 Q CA 0.559 56.059 55.803 -0.505 0.000 0.827 107 Q CB -0.611 27.704 28.738 -0.704 0.000 0.894 107 Q HN 0.673 nan 8.270 nan 0.000 0.438 113 L N 0.303 121.692 121.223 0.277 0.000 2.500 113 L HA 0.333 4.578 4.340 -0.158 0.000 0.219 113 L C 1.060 178.106 176.870 0.294 0.000 1.057 113 L CA 0.387 55.373 54.840 0.244 0.000 0.854 113 L CB -0.250 41.901 42.059 0.154 0.000 1.078 113 L HN 0.804 nan 8.230 nan 0.000 0.480 114 H N 1.236 120.394 119.070 0.147 0.000 3.187 114 H HA -0.051 4.410 4.556 -0.157 0.000 0.286 114 H C 0.190 175.574 175.328 0.093 0.000 0.944 114 H CA 0.360 56.388 56.048 -0.033 0.000 1.429 114 H CB 0.084 29.749 29.762 -0.161 0.000 1.483 114 H HN 0.473 nan 8.280 nan 0.000 0.555 115 H N 0.260 119.367 119.070 0.061 0.000 2.826 115 H HA -0.183 4.278 4.556 -0.159 0.000 0.306 115 H C -0.737 174.712 175.328 0.202 0.000 1.235 115 H CA 0.839 56.922 56.048 0.060 0.000 1.150 115 H CB -2.156 27.544 29.762 -0.103 0.000 1.409 115 H HN 0.490 nan 8.280 nan 0.000 0.420 116 T N -1.087 113.688 114.554 0.367 0.000 2.887 116 T HA 0.604 4.860 4.350 -0.158 0.000 0.292 116 T C 1.001 175.820 174.700 0.199 0.000 1.087 116 T CA -0.722 61.587 62.100 0.348 0.000 1.009 116 T CB 1.016 70.050 68.868 0.278 0.000 1.203 116 T HN 0.279 nan 8.240 nan 0.000 0.518 117 L N 1.717 122.998 121.223 0.097 0.000 2.591 117 L HA 0.306 4.551 4.340 -0.158 0.000 0.228 117 L C 1.915 178.790 176.870 0.008 0.000 1.133 117 L CA 0.568 55.438 54.840 0.049 0.000 0.880 117 L CB -0.399 41.654 42.059 -0.010 0.000 1.033 117 L HN 1.071 nan 8.230 nan 0.000 0.450 118 G N 1.047 109.844 108.800 -0.004 0.000 2.175 118 G HA2 -0.308 3.557 3.960 -0.158 0.000 0.244 118 G HA3 -0.308 3.557 3.960 -0.158 0.000 0.244 118 G C 0.586 175.455 174.900 -0.051 0.000 0.982 118 G CA 0.523 45.616 45.100 -0.011 0.000 0.641 118 G HN 0.571 nan 8.290 nan 0.000 0.527 119 N N 0.328 118.966 118.700 -0.104 0.000 2.325 119 N HA 0.384 5.030 4.740 -0.158 0.000 0.182 119 N C 1.804 177.207 175.510 -0.180 0.000 1.088 119 N CA 1.152 54.128 53.050 -0.124 0.000 0.879 119 N CB -0.269 38.142 38.487 -0.126 0.000 0.983 119 N HN 1.577 nan 8.380 nan 0.000 0.471 120 G N 0.055 108.679 108.800 -0.293 0.000 2.168 120 G HA2 -0.307 3.558 3.960 -0.158 0.000 0.263 120 G HA3 -0.307 3.558 3.960 -0.158 0.000 0.263 120 G C -0.518 174.033 174.900 -0.580 0.000 0.977 120 G CA 0.418 45.238 45.100 -0.465 0.000 0.659 120 G HN 0.595 nan 8.290 nan 0.000 0.533 121 D N -0.222 119.908 120.400 -0.449 0.000 2.422 121 D HA 0.467 5.013 4.640 -0.158 0.000 0.227 121 D C 0.957 177.059 176.300 -0.329 0.000 1.190 121 D CA -0.857 52.954 54.000 -0.315 0.000 0.905 121 D CB -0.421 40.247 40.800 -0.220 0.000 1.034 121 D HN 0.164 nan 8.370 nan 0.000 0.507 122 F N 1.067 121.030 119.950 0.022 0.000 2.797 122 F HA 0.027 4.459 4.527 -0.158 0.000 0.302 122 F C 2.331 178.216 175.800 0.143 0.000 1.130 122 F CA 0.291 58.384 58.000 0.156 0.000 1.387 122 F CB 0.291 39.348 39.000 0.095 0.000 1.107 122 F HN 0.343 nan 8.300 nan 0.000 0.577 123 T N -4.502 110.129 114.554 0.128 0.000 3.040 123 T HA 0.022 4.277 4.350 -0.158 0.000 0.250 123 T C 1.891 176.550 174.700 -0.068 0.000 1.058 123 T CA 0.617 62.777 62.100 0.099 0.000 0.988 123 T CB -0.321 68.581 68.868 0.056 0.000 0.993 123 T HN 0.136 nan 8.240 nan 0.000 0.519 124 V N 1.166 120.911 119.914 -0.282 0.000 2.332 124 V HA -0.091 3.934 4.120 -0.158 0.000 0.248 124 V C 2.006 177.918 176.094 -0.303 0.000 1.055 124 V CA 1.816 63.887 62.300 -0.381 0.000 1.038 124 V CB -0.887 30.613 31.823 -0.539 0.000 0.651 124 V HN 0.508 nan 8.190 nan 0.000 0.450 125 F N 0.404 120.341 119.950 -0.020 0.000 2.186 125 F HA -0.038 4.393 4.527 -0.159 0.000 0.299 125 F C 2.451 178.222 175.800 -0.048 0.000 1.090 125 F CA 1.765 59.744 58.000 -0.035 0.000 1.307 125 F CB -1.490 37.462 39.000 -0.081 0.000 1.019 125 F HN 0.402 nan 8.300 nan 0.000 0.489 126 H N 0.904 119.956 119.070 -0.030 0.000 2.353 126 H HA -0.090 4.371 4.556 -0.158 0.000 0.300 126 H C 2.336 177.441 175.328 -0.373 0.000 1.090 126 H CA 1.519 57.321 56.048 -0.411 0.000 1.327 126 H CB 0.032 29.695 29.762 -0.166 0.000 1.383 126 H HN 0.165 nan 8.280 nan 0.000 0.508 127 R N -0.216 120.078 120.500 -0.343 0.000 2.092 127 R HA -0.098 4.148 4.340 -0.158 0.000 0.231 127 R C 2.674 178.841 176.300 -0.222 0.000 1.119 127 R CA 1.484 57.376 56.100 -0.347 0.000 0.970 127 R CB -0.037 30.112 30.300 -0.252 0.000 0.864 127 R HN 0.405 nan 8.270 nan 0.000 0.440 128 M N -0.322 119.196 119.600 -0.135 0.000 2.086 128 M HA -0.164 4.222 4.480 -0.158 0.000 0.261 128 M C 2.190 178.436 176.300 -0.090 0.000 1.067 128 M CA 1.623 56.879 55.300 -0.072 0.000 1.116 128 M CB -0.058 32.556 32.600 0.023 0.000 1.348 128 M HN 0.030 nan 8.290 nan 0.000 0.407 129 S N 0.296 115.927 115.700 -0.115 0.000 2.423 129 S HA -0.101 4.274 4.470 -0.158 0.000 0.231 129 S C 1.948 176.460 174.600 -0.147 0.000 1.014 129 S CA 1.409 59.550 58.200 -0.099 0.000 0.965 129 S CB -0.407 62.737 63.200 -0.094 0.000 0.785 129 S HN 0.638 nan 8.310 nan 0.000 0.495 130 S N 2.597 118.163 115.700 -0.224 0.000 2.442 130 S HA -0.090 4.286 4.470 -0.158 0.000 0.236 130 S C 1.520 176.017 174.600 -0.172 0.000 1.007 130 S CA 0.859 58.949 58.200 -0.184 0.000 0.965 130 S CB -0.463 62.586 63.200 -0.251 0.000 0.773 130 S HN 0.456 nan 8.310 nan 0.000 0.504 131 N N 2.004 120.592 118.700 -0.187 0.000 2.381 131 N HA 0.042 4.687 4.740 -0.158 0.000 0.182 131 N C 1.390 176.671 175.510 -0.381 0.000 1.025 131 N CA 1.554 54.473 53.050 -0.219 0.000 0.888 131 N CB -0.189 38.200 38.487 -0.163 0.000 0.965 131 N HN 0.826 nan 8.380 nan 0.000 0.438 132 I N -3.033 117.318 120.570 -0.365 0.000 3.833 132 I HA 0.342 4.417 4.170 -0.158 0.000 0.328 132 I C -0.570 175.354 176.117 -0.321 0.000 1.554 132 I CA -0.363 60.600 61.300 -0.561 0.000 1.116 132 I CB 0.432 38.247 38.000 -0.308 0.000 1.182 132 I HN -0.285 nan 8.210 nan 0.000 0.459 133 S N 1.018 116.612 115.700 -0.175 0.000 2.503 133 S HA 0.277 4.652 4.470 -0.158 0.000 0.301 133 S C 0.696 175.403 174.600 0.179 0.000 1.087 133 S CA -0.439 57.815 58.200 0.090 0.000 1.042 133 S CB 2.669 65.936 63.200 0.111 0.000 1.043 133 S HN 0.345 nan 8.310 nan 0.000 0.489 134 E N 2.213 122.568 120.200 0.258 0.000 2.038 134 E HA -0.112 4.143 4.350 -0.158 0.000 0.195 134 E C 0.839 177.516 176.600 0.129 0.000 1.000 134 E CA 1.841 58.357 56.400 0.193 0.000 0.803 134 E CB 0.102 29.875 29.700 0.121 0.000 0.750 134 E HN 0.804 nan 8.360 nan 0.000 0.448 135 T N -3.475 111.155 114.554 0.126 0.000 2.816 135 T HA 0.585 4.840 4.350 -0.158 0.000 0.299 135 T C -0.462 174.330 174.700 0.154 0.000 1.230 135 T CA -0.383 61.786 62.100 0.114 0.000 1.007 135 T CB 1.567 70.494 68.868 0.098 0.000 1.289 135 T HN 0.163 nan 8.240 nan 0.000 0.508 136 T N -1.593 113.062 114.554 0.168 0.000 2.906 136 T HA 0.835 5.090 4.350 -0.158 0.000 0.295 136 T C -0.777 174.036 174.700 0.188 0.000 1.061 136 T CA -0.623 61.628 62.100 0.251 0.000 1.000 136 T CB 1.545 70.643 68.868 0.383 0.000 1.103 136 T HN 1.508 nan 8.240 nan 0.000 0.486 137 A N 2.523 125.430 122.820 0.145 0.000 2.393 137 A HA 0.802 5.027 4.320 -0.158 0.000 0.306 137 A C -0.738 176.823 177.584 -0.039 0.000 1.050 137 A CA -0.934 51.137 52.037 0.056 0.000 0.724 137 A CB 1.722 20.740 19.000 0.030 0.000 1.248 137 A HN 0.956 nan 8.150 nan 0.000 0.424 138 M N 4.135 123.687 119.600 -0.080 0.000 2.044 138 M HA 0.467 4.852 4.480 -0.158 0.000 0.333 138 M C -1.190 175.072 176.300 -0.063 0.000 1.004 138 M CA -0.709 54.517 55.300 -0.124 0.000 0.954 138 M CB 0.312 32.816 32.600 -0.159 0.000 1.468 138 M HN 0.530 nan 8.290 nan 0.000 0.414 139 I N 4.712 125.239 120.570 -0.071 0.000 2.496 139 I HA 0.232 4.307 4.170 -0.158 0.000 0.285 139 I C 0.944 177.022 176.117 -0.064 0.000 1.080 139 I CA 0.270 61.533 61.300 -0.062 0.000 1.404 139 I CB 0.625 38.582 38.000 -0.071 0.000 1.403 139 I HN 0.910 nan 8.210 nan 0.000 0.539 140 T N -0.631 113.892 114.554 -0.053 0.000 3.041 140 T HA 0.141 4.396 4.350 -0.158 0.000 0.276 140 T C 0.121 174.791 174.700 -0.051 0.000 0.948 140 T CA -0.259 61.809 62.100 -0.054 0.000 0.885 140 T CB 0.350 69.192 68.868 -0.043 0.000 1.175 140 T HN 0.442 nan 8.240 nan 0.000 0.529 141 D N 0.759 121.129 120.400 -0.050 0.000 2.471 141 D HA 0.381 4.926 4.640 -0.158 0.000 0.245 141 D C 0.780 177.043 176.300 -0.062 0.000 1.116 141 D CA -0.883 53.087 54.000 -0.049 0.000 0.853 141 D CB 1.576 42.352 40.800 -0.040 0.000 1.123 141 D HN 0.009 nan 8.370 nan 0.000 0.540 142 I N 4.141 124.673 120.570 -0.064 0.000 2.423 142 I HA -0.210 3.866 4.170 -0.158 0.000 0.254 142 I C 1.449 177.513 176.117 -0.088 0.000 1.151 142 I CA 1.333 62.586 61.300 -0.079 0.000 1.421 142 I CB -0.079 37.880 38.000 -0.069 0.000 1.079 142 I HN 0.402 nan 8.210 nan 0.000 0.431 143 N N -0.332 118.327 118.700 -0.069 0.000 2.331 143 N HA -0.089 4.556 4.740 -0.158 0.000 0.180 143 N C 1.579 177.046 175.510 -0.071 0.000 1.019 143 N CA 1.823 54.834 53.050 -0.066 0.000 0.881 143 N CB -0.237 38.222 38.487 -0.047 0.000 0.972 143 N HN 0.566 nan 8.380 nan 0.000 0.435 144 T N -2.885 111.628 114.554 -0.068 0.000 3.023 144 T HA 0.421 4.676 4.350 -0.158 0.000 0.253 144 T C 1.863 176.515 174.700 -0.080 0.000 1.038 144 T CA 0.243 62.306 62.100 -0.062 0.000 0.962 144 T CB 0.374 69.218 68.868 -0.039 0.000 1.018 144 T HN 0.061 nan 8.240 nan 0.000 0.521 145 A N 3.109 125.863 122.820 -0.109 0.000 1.883 145 A HA 0.109 4.335 4.320 -0.158 0.000 0.217 145 A C 0.165 177.639 177.584 -0.184 0.000 1.186 145 A CA 1.222 53.181 52.037 -0.130 0.000 0.624 145 A CB -1.623 17.292 19.000 -0.141 0.000 0.822 145 A HN 0.445 nan 8.150 nan 0.000 0.444 146 P HA -0.154 nan 4.420 nan 0.000 0.216 146 P C 1.728 178.964 177.300 -0.107 0.000 1.153 146 P CA 2.014 64.828 63.100 -0.477 0.000 0.858 146 P CB -0.114 31.178 31.700 -0.680 0.000 0.789 147 A N -0.190 122.587 122.820 -0.070 0.000 1.902 147 A HA -0.206 4.019 4.320 -0.158 0.000 0.217 147 A C 2.213 179.805 177.584 0.013 0.000 1.181 147 A CA 1.476 53.511 52.037 -0.004 0.000 0.623 147 A CB -1.053 17.941 19.000 -0.010 0.000 0.818 147 A HN 0.070 nan 8.150 nan 0.000 0.443 148 E N -0.055 120.141 120.200 -0.007 0.000 2.106 148 E HA -0.125 4.130 4.350 -0.158 0.000 0.192 148 E C 1.990 178.604 176.600 0.024 0.000 0.984 148 E CA 0.918 57.321 56.400 0.006 0.000 0.806 148 E CB -0.343 29.351 29.700 -0.010 0.000 0.750 148 E HN 0.728 nan 8.360 nan 0.000 0.458 149 I N 1.480 122.068 120.570 0.031 0.000 2.179 149 I HA -0.277 3.799 4.170 -0.158 0.000 0.242 149 I C 1.868 178.039 176.117 0.089 0.000 1.088 149 I CA 1.230 62.571 61.300 0.069 0.000 1.357 149 I CB -0.255 37.830 38.000 0.142 0.000 1.051 149 I HN -0.038 nan 8.210 nan 0.000 0.409 150 D N 0.416 120.890 120.400 0.123 0.000 2.123 150 D HA -0.222 4.323 4.640 -0.158 0.000 0.196 150 D C 2.157 178.496 176.300 0.065 0.000 0.992 150 D CA 1.114 55.170 54.000 0.093 0.000 0.833 150 D CB -0.336 40.527 40.800 0.105 0.000 0.954 150 D HN 0.244 nan 8.370 nan 0.000 0.455 151 R N 0.211 120.747 120.500 0.060 0.000 2.073 151 R HA -0.119 4.126 4.340 -0.158 0.000 0.234 151 R C 2.125 178.464 176.300 0.065 0.000 1.134 151 R CA 1.548 57.683 56.100 0.058 0.000 0.952 151 R CB -0.513 29.818 30.300 0.050 0.000 0.850 151 R HN 0.182 nan 8.270 nan 0.000 0.433 152 C N 0.392 119.728 119.300 0.061 0.000 2.429 152 C HA -0.037 4.328 4.460 -0.158 0.000 0.277 152 C C 2.591 177.625 174.990 0.073 0.000 1.262 152 C CA 0.496 59.554 59.018 0.066 0.000 1.733 152 C CB -0.791 26.979 27.740 0.050 0.000 2.010 152 C HN 0.537 nan 8.230 nan 0.000 0.483 153 I N 0.603 121.209 120.570 0.061 0.000 2.179 153 I HA -0.232 3.843 4.170 -0.158 0.000 0.242 153 I C 2.870 179.045 176.117 0.096 0.000 1.088 153 I CA 1.667 63.005 61.300 0.064 0.000 1.357 153 I CB -0.611 37.405 38.000 0.026 0.000 1.051 153 I HN 0.366 nan 8.210 nan 0.000 0.409 154 R N 0.666 121.216 120.500 0.085 0.000 2.073 154 R HA -0.165 4.080 4.340 -0.158 0.000 0.234 154 R C 2.212 178.601 176.300 0.148 0.000 1.134 154 R CA 2.198 58.362 56.100 0.108 0.000 0.952 154 R CB -0.366 29.983 30.300 0.082 0.000 0.850 154 R HN 0.221 nan 8.270 nan 0.000 0.433 155 T N 0.124 114.749 114.554 0.119 0.000 2.867 155 T HA -0.078 4.177 4.350 -0.158 0.000 0.268 155 T C 1.648 176.421 174.700 0.121 0.000 1.057 155 T CA 1.726 63.895 62.100 0.115 0.000 1.136 155 T CB -0.228 68.698 68.868 0.097 0.000 0.874 155 T HN 0.404 nan 8.240 nan 0.000 0.466 156 T N 0.766 115.397 114.554 0.128 0.000 2.708 156 T HA -0.098 4.158 4.350 -0.158 0.000 0.266 156 T C 1.603 176.384 174.700 0.135 0.000 1.037 156 T CA 1.197 63.370 62.100 0.123 0.000 1.146 156 T CB -0.413 68.529 68.868 0.124 0.000 0.865 156 T HN 0.502 nan 8.240 nan 0.000 0.435 157 Y N 1.252 121.580 120.300 0.047 0.000 2.243 157 Y HA -0.028 4.427 4.550 -0.158 0.000 0.293 157 Y C 2.265 178.195 175.900 0.050 0.000 1.124 157 Y CA 0.649 58.771 58.100 0.036 0.000 1.159 157 Y CB -0.303 38.177 38.460 0.033 0.000 1.008 157 Y HN -0.057 nan 8.280 nan 0.000 0.527 158 V N -0.100 119.952 119.914 0.229 0.000 2.307 158 V HA -0.245 3.780 4.120 -0.158 0.000 0.245 158 V C 2.496 178.682 176.094 0.153 0.000 1.045 158 V CA 2.113 64.515 62.300 0.170 0.000 1.024 158 V CB -0.969 30.971 31.823 0.194 0.000 0.651 158 V HN 0.606 nan 8.190 nan 0.000 0.449 159 S N -1.396 114.382 115.700 0.130 0.000 2.527 159 S HA -0.112 4.263 4.470 -0.158 0.000 0.222 159 S C 1.078 175.756 174.600 0.131 0.000 0.985 159 S CA 0.172 58.455 58.200 0.137 0.000 0.921 159 S CB -0.217 63.029 63.200 0.078 0.000 0.772 159 S HN 0.567 nan 8.310 nan 0.000 0.529 160 Q N 0.636 120.453 119.800 0.029 0.000 2.434 160 Q HA -0.148 4.097 4.340 -0.158 0.000 0.299 160 Q C -0.500 175.465 176.000 -0.060 0.000 1.286 160 Q CA 0.970 56.734 55.803 -0.064 0.000 0.872 160 Q CB -1.350 27.257 28.738 -0.218 0.000 1.193 160 Q HN 0.704 nan 8.270 nan 0.000 0.466 161 R N -0.748 119.716 120.500 -0.061 0.000 2.867 161 R HA 0.552 4.798 4.340 -0.158 0.000 0.268 161 R C -2.546 173.766 176.300 0.020 0.000 1.014 161 R CA -2.122 53.909 56.100 -0.116 0.000 0.946 161 R CB 1.509 31.632 30.300 -0.295 0.000 1.208 161 R HN -0.150 nan 8.270 nan 0.000 0.477 162 P HA 0.105 nan 4.420 nan 0.000 0.271 162 P C -0.817 176.581 177.300 0.163 0.000 1.218 162 P CA -0.186 62.992 63.100 0.129 0.000 0.780 162 P CB 0.646 32.434 31.700 0.148 0.000 0.901 163 V N 3.302 123.313 119.914 0.162 0.000 2.735 163 V HA 0.326 4.351 4.120 -0.158 0.000 0.310 163 V C -0.960 175.261 176.094 0.211 0.000 1.061 163 V CA -0.652 61.753 62.300 0.175 0.000 0.913 163 V CB 1.803 33.705 31.823 0.131 0.000 1.005 163 V HN 0.413 nan 8.190 nan 0.000 0.428 164 Y N 4.921 125.277 120.300 0.093 0.000 2.342 164 Y HA 0.661 5.116 4.550 -0.159 0.000 0.338 164 Y C -0.664 175.237 175.900 0.001 0.000 0.965 164 Y CA -0.527 57.609 58.100 0.060 0.000 1.159 164 Y CB 1.288 39.801 38.460 0.089 0.000 1.157 164 Y HN 0.556 nan 8.280 nan 0.000 0.486 165 L N 6.905 127.969 121.223 -0.265 0.000 2.318 165 L HA 0.598 4.844 4.340 -0.158 0.000 0.277 165 L C -0.033 176.607 176.870 -0.384 0.000 1.008 165 L CA -0.632 54.088 54.840 -0.200 0.000 0.846 165 L CB 0.677 42.659 42.059 -0.128 0.000 1.220 165 L HN 0.913 nan 8.230 nan 0.000 0.423 166 G N 4.918 113.569 108.800 -0.249 0.000 2.353 166 G HA2 0.491 4.356 3.960 -0.158 0.000 0.284 166 G HA3 0.491 4.356 3.960 -0.158 0.000 0.284 166 G C -1.004 173.811 174.900 -0.142 0.000 1.172 166 G CA -0.370 44.612 45.100 -0.197 0.000 0.854 166 G HN 0.334 nan 8.290 nan 0.000 0.485 167 L N 4.575 125.718 121.223 -0.132 0.000 2.353 167 L HA 0.391 4.637 4.340 -0.158 0.000 0.270 167 L C -2.146 174.665 176.870 -0.098 0.000 1.003 167 L CA -2.339 52.437 54.840 -0.106 0.000 0.862 167 L CB 1.886 43.886 42.059 -0.099 0.000 1.221 167 L HN 0.292 nan 8.230 nan 0.000 0.430 168 P HA 0.040 nan 4.420 nan 0.000 0.265 168 P C 0.360 177.614 177.300 -0.077 0.000 1.187 168 P CA 0.196 63.217 63.100 -0.132 0.000 0.766 168 P CB 0.894 32.514 31.700 -0.134 0.000 0.820 169 A N 4.243 127.034 122.820 -0.048 0.000 1.969 169 A HA -0.199 4.026 4.320 -0.158 0.000 0.218 169 A C 1.854 179.433 177.584 -0.009 0.000 1.169 169 A CA 1.682 53.728 52.037 0.016 0.000 0.635 169 A CB -1.124 17.941 19.000 0.108 0.000 0.810 169 A HN 0.698 nan 8.150 nan 0.000 0.445 170 N N 0.595 119.276 118.700 -0.032 0.000 2.188 170 N HA -0.125 4.521 4.740 -0.158 0.000 0.184 170 N C 1.532 177.020 175.510 -0.038 0.000 1.018 170 N CA 1.417 54.447 53.050 -0.033 0.000 0.858 170 N CB -0.645 37.816 38.487 -0.043 0.000 0.989 170 N HN 0.375 nan 8.380 nan 0.000 0.426 171 L N 1.496 122.689 121.223 -0.050 0.000 2.131 171 L HA -0.068 4.177 4.340 -0.158 0.000 0.210 171 L C 2.684 179.527 176.870 -0.046 0.000 1.092 171 L CA 1.258 56.065 54.840 -0.054 0.000 0.759 171 L CB -1.022 40.997 42.059 -0.067 0.000 0.903 171 L HN 0.227 nan 8.230 nan 0.000 0.435 172 V N -2.685 117.208 119.914 -0.036 0.000 2.626 172 V HA -0.158 3.867 4.120 -0.158 0.000 0.252 172 V C 1.687 177.774 176.094 -0.011 0.000 1.067 172 V CA 1.752 64.036 62.300 -0.026 0.000 1.081 172 V CB -0.435 31.377 31.823 -0.018 0.000 0.686 172 V HN 0.264 nan 8.190 nan 0.000 0.468 173 D N 0.028 120.421 120.400 -0.012 0.000 2.350 173 D HA 0.222 4.768 4.640 -0.158 0.000 0.213 173 D C 0.643 176.937 176.300 -0.010 0.000 1.031 173 D CA 0.023 54.020 54.000 -0.005 0.000 0.861 173 D CB 0.148 40.945 40.800 -0.004 0.000 0.926 173 D HN 0.354 nan 8.370 nan 0.000 0.520 174 L N 1.294 122.504 121.223 -0.021 0.000 2.467 174 L HA 0.157 4.402 4.340 -0.158 0.000 0.270 174 L C 1.103 177.957 176.870 -0.028 0.000 1.205 174 L CA 0.153 54.977 54.840 -0.027 0.000 0.828 174 L CB 0.581 42.617 42.059 -0.039 0.000 1.101 174 L HN -0.042 nan 8.230 nan 0.000 0.479 175 T N -0.175 114.362 114.554 -0.028 0.000 2.925 175 T HA 0.799 5.054 4.350 -0.158 0.000 0.285 175 T C -0.295 174.379 174.700 -0.043 0.000 1.021 175 T CA -0.723 61.363 62.100 -0.023 0.000 1.042 175 T CB 1.785 70.647 68.868 -0.010 0.000 1.037 175 T HN 0.579 nan 8.240 nan 0.000 0.481 176 V N -1.943 117.946 119.914 -0.042 0.000 3.078 176 V HA 0.816 4.841 4.120 -0.158 0.000 0.311 176 V C -3.302 172.780 176.094 -0.021 0.000 1.138 176 V CA -3.315 58.943 62.300 -0.070 0.000 1.007 176 V CB 1.751 33.467 31.823 -0.178 0.000 1.045 176 V HN 0.706 nan 8.190 nan 0.000 0.432 177 P HA 0.325 nan 4.420 nan 0.000 0.271 177 P C 0.681 178.014 177.300 0.056 0.000 1.226 177 P CA 0.402 63.511 63.100 0.014 0.000 0.765 177 P CB 1.242 32.945 31.700 0.006 0.000 0.835 178 A N 3.578 126.435 122.820 0.061 0.000 2.076 178 A HA -0.200 4.025 4.320 -0.158 0.000 0.220 178 A C 2.151 179.781 177.584 0.076 0.000 1.160 178 A CA 2.136 54.221 52.037 0.080 0.000 0.653 178 A CB -1.520 17.512 19.000 0.053 0.000 0.801 178 A HN 0.591 nan 8.150 nan 0.000 0.455 179 S N 0.165 115.899 115.700 0.056 0.000 2.419 179 S HA -0.138 4.237 4.470 -0.158 0.000 0.235 179 S C 1.772 176.410 174.600 0.063 0.000 1.019 179 S CA 1.422 59.650 58.200 0.046 0.000 0.982 179 S CB -0.799 62.419 63.200 0.030 0.000 0.789 179 S HN 0.502 nan 8.310 nan 0.000 0.490 180 L N 0.595 121.877 121.223 0.099 0.000 2.127 180 L HA -0.008 4.237 4.340 -0.158 0.000 0.211 180 L C 2.366 179.331 176.870 0.158 0.000 1.089 180 L CA 1.009 55.935 54.840 0.144 0.000 0.757 180 L CB -0.675 41.495 42.059 0.185 0.000 0.899 180 L HN 0.330 nan 8.230 nan 0.000 0.434 181 L N -0.489 120.810 121.223 0.126 0.000 2.456 181 L HA -0.146 4.099 4.340 -0.158 0.000 0.224 181 L C 1.530 178.399 176.870 -0.003 0.000 1.148 181 L CA 0.459 55.304 54.840 0.007 0.000 0.825 181 L CB -0.432 41.600 42.059 -0.046 0.000 0.937 181 L HN 0.268 nan 8.230 nan 0.000 0.450 182 D N -0.889 119.524 120.400 0.021 0.000 2.347 182 D HA -0.003 4.543 4.640 -0.158 0.000 0.213 182 D C 0.580 176.885 176.300 0.009 0.000 0.985 182 D CA 0.611 54.618 54.000 0.010 0.000 0.879 182 D CB 0.296 41.105 40.800 0.015 0.000 0.919 182 D HN 0.155 nan 8.370 nan 0.000 0.526 183 T N 2.702 117.266 114.554 0.017 0.000 2.758 183 T HA 0.374 4.629 4.350 -0.158 0.000 0.285 183 T C -2.414 172.289 174.700 0.005 0.000 0.981 183 T CA -1.493 60.615 62.100 0.013 0.000 0.965 183 T CB 2.199 71.081 68.868 0.023 0.000 0.927 183 T HN -0.144 nan 8.240 nan 0.000 0.448 184 P HA 0.196 nan 4.420 nan 0.000 0.270 184 P C -0.067 177.224 177.300 -0.016 0.000 1.223 184 P CA -0.471 62.614 63.100 -0.025 0.000 0.785 184 P CB 0.404 32.087 31.700 -0.028 0.000 0.923 185 I N 1.280 121.831 120.570 -0.033 0.000 2.648 185 I HA -0.019 4.056 4.170 -0.158 0.000 0.284 185 I C 0.922 177.027 176.117 -0.020 0.000 1.153 185 I CA 0.164 61.453 61.300 -0.018 0.000 1.426 185 I CB 0.033 38.014 38.000 -0.032 0.000 1.381 185 I HN 0.317 nan 8.210 nan 0.000 0.571 186 D N 6.909 127.312 120.400 0.006 0.000 2.325 186 D HA 0.185 4.730 4.640 -0.158 0.000 0.251 186 D C 0.296 176.609 176.300 0.021 0.000 1.196 186 D CA 0.135 54.144 54.000 0.015 0.000 0.866 186 D CB 0.784 41.604 40.800 0.033 0.000 1.101 186 D HN 0.377 nan 8.370 nan 0.000 0.476 187 L N 2.557 123.783 121.223 0.005 0.000 2.808 187 L HA 0.145 4.390 4.340 -0.158 0.000 0.246 187 L C 0.932 177.869 176.870 0.112 0.000 1.153 187 L CA -0.332 54.528 54.840 0.034 0.000 0.956 187 L CB -0.074 41.898 42.059 -0.145 0.000 1.270 187 L HN 0.308 nan 8.230 nan 0.000 0.528 188 S N 0.558 116.315 115.700 0.096 0.000 2.603 188 S HA 0.503 4.878 4.470 -0.158 0.000 0.268 188 S C -0.196 174.496 174.600 0.153 0.000 1.317 188 S CA -0.562 57.715 58.200 0.129 0.000 1.012 188 S CB 1.133 64.401 63.200 0.113 0.000 0.926 188 S HN 0.127 nan 8.310 nan 0.000 0.539 189 L N 1.744 123.086 121.223 0.197 0.000 2.307 189 L HA 0.449 4.694 4.340 -0.158 0.000 0.282 189 L C 0.172 177.238 176.870 0.327 0.000 1.051 189 L CA -1.123 53.857 54.840 0.234 0.000 0.804 189 L CB 1.260 43.409 42.059 0.150 0.000 1.197 189 L HN 0.783 nan 8.230 nan 0.000 0.431 190 K N 2.969 123.519 120.400 0.250 0.000 2.295 190 K HA 0.356 4.582 4.320 -0.158 0.000 0.270 190 K C -2.509 174.233 176.600 0.236 0.000 1.011 190 K CA -1.270 55.127 56.287 0.184 0.000 0.953 190 K CB -0.262 32.310 32.500 0.120 0.000 0.956 190 K HN 0.182 nan 8.250 nan 0.000 0.477 191 P HA -0.019 nan 4.420 nan 0.000 0.271 191 P C -0.784 176.531 177.300 0.026 0.000 1.244 191 P CA -0.348 62.600 63.100 -0.255 0.000 0.793 191 P CB 0.411 31.902 31.700 -0.347 0.000 0.984 192 N N 0.622 119.361 118.700 0.065 0.000 2.508 192 N HA 0.018 4.663 4.740 -0.158 0.000 0.264 192 N C 0.056 175.602 175.510 0.060 0.000 1.216 192 N CA 0.132 53.257 53.050 0.126 0.000 0.943 192 N CB -0.213 38.369 38.487 0.158 0.000 1.113 192 N HN 0.501 nan 8.380 nan 0.000 0.447 193 D N 1.366 121.812 120.400 0.076 0.000 2.581 193 D HA -0.013 4.532 4.640 -0.158 0.000 0.238 193 D C -1.616 174.714 176.300 0.049 0.000 1.145 193 D CA -0.772 53.264 54.000 0.059 0.000 0.866 193 D CB 0.777 41.622 40.800 0.074 0.000 1.151 193 D HN 0.276 nan 8.370 nan 0.000 0.500 194 P HA -0.079 nan 4.420 nan 0.000 0.222 194 P C 0.838 178.155 177.300 0.028 0.000 1.153 194 P CA 0.627 63.738 63.100 0.019 0.000 0.798 194 P CB 0.259 31.962 31.700 0.005 0.000 0.796 195 E N 0.264 120.487 120.200 0.039 0.000 2.015 195 E HA -0.111 4.144 4.350 -0.158 0.000 0.191 195 E C 2.151 178.787 176.600 0.061 0.000 0.991 195 E CA 1.518 57.946 56.400 0.046 0.000 0.802 195 E CB -1.234 28.497 29.700 0.050 0.000 0.759 195 E HN 0.141 nan 8.360 nan 0.000 0.447 196 A N 1.563 124.435 122.820 0.087 0.000 1.908 196 A HA -0.251 3.974 4.320 -0.158 0.000 0.218 196 A C 2.151 179.760 177.584 0.042 0.000 1.181 196 A CA 1.907 54.021 52.037 0.128 0.000 0.627 196 A CB -0.542 18.565 19.000 0.179 0.000 0.818 196 A HN 0.312 nan 8.150 nan 0.000 0.445 197 E N -0.553 119.669 120.200 0.036 0.000 2.047 197 E HA -0.239 4.016 4.350 -0.158 0.000 0.191 197 E C 2.053 178.639 176.600 -0.024 0.000 0.987 197 E CA 1.268 57.672 56.400 0.008 0.000 0.799 197 E CB -0.153 29.572 29.700 0.042 0.000 0.752 197 E HN 0.759 nan 8.360 nan 0.000 0.449 198 E N 0.608 120.805 120.200 -0.005 0.000 2.118 198 E HA -0.272 3.983 4.350 -0.158 0.000 0.195 198 E C 1.996 178.576 176.600 -0.033 0.000 0.992 198 E CA 1.530 57.925 56.400 -0.010 0.000 0.804 198 E CB -0.024 29.679 29.700 0.005 0.000 0.741 198 E HN 0.282 nan 8.360 nan 0.000 0.458 199 E N -0.376 119.800 120.200 -0.040 0.000 2.047 199 E HA -0.163 4.093 4.350 -0.158 0.000 0.191 199 E C 2.102 178.563 176.600 -0.232 0.000 0.987 199 E CA 1.302 57.665 56.400 -0.062 0.000 0.799 199 E CB 0.135 29.862 29.700 0.046 0.000 0.752 199 E HN 0.183 nan 8.360 nan 0.000 0.449 200 V N 1.727 121.382 119.914 -0.430 0.000 2.255 200 V HA -0.293 3.732 4.120 -0.158 0.000 0.247 200 V C 2.432 178.391 176.094 -0.225 0.000 1.051 200 V CA 1.406 63.365 62.300 -0.567 0.000 1.018 200 V CB -0.440 31.058 31.823 -0.540 0.000 0.641 200 V HN 0.373 nan 8.190 nan 0.000 0.445 201 I N -0.004 120.504 120.570 -0.103 0.000 2.127 201 I HA -0.247 3.829 4.170 -0.158 0.000 0.241 201 I C 2.580 178.685 176.117 -0.020 0.000 1.075 201 I CA 1.835 63.123 61.300 -0.020 0.000 1.334 201 I CB -1.348 36.652 38.000 0.001 0.000 1.040 201 I HN 0.359 nan 8.210 nan 0.000 0.405 202 E N 1.054 121.237 120.200 -0.029 0.000 2.118 202 E HA -0.198 4.057 4.350 -0.158 0.000 0.195 202 E C 1.913 178.507 176.600 -0.010 0.000 0.992 202 E CA 1.203 57.596 56.400 -0.011 0.000 0.804 202 E CB -0.170 29.528 29.700 -0.004 0.000 0.741 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 N N -0.560 118.118 118.700 -0.035 0.000 2.106 203 N HA -0.112 4.533 4.740 -0.158 0.000 0.188 203 N C 1.807 177.308 175.510 -0.014 0.000 1.029 203 N CA 1.122 54.160 53.050 -0.020 0.000 0.848 203 N CB -0.543 37.927 38.487 -0.030 0.000 1.007 203 N HN 0.029 nan 8.380 nan 0.000 0.423 204 V N 1.720 121.617 119.914 -0.029 0.000 2.287 204 V HA -0.189 3.836 4.120 -0.158 0.000 0.248 204 V C 2.358 178.477 176.094 0.041 0.000 1.053 204 V CA 1.285 63.592 62.300 0.010 0.000 1.027 204 V CB -0.665 31.190 31.823 0.054 0.000 0.646 204 V HN 0.245 nan 8.190 nan 0.000 0.447 205 L N -0.517 120.728 121.223 0.037 0.000 2.042 205 L HA -0.243 4.002 4.340 -0.158 0.000 0.210 205 L C 2.681 179.575 176.870 0.039 0.000 1.076 205 L CA 1.683 56.547 54.840 0.042 0.000 0.749 205 L CB -0.586 41.490 42.059 0.029 0.000 0.893 205 L HN 0.350 nan 8.230 nan 0.000 0.432 206 Q N 0.106 119.923 119.800 0.028 0.000 2.084 206 Q HA -0.207 4.039 4.340 -0.158 0.000 0.202 206 Q C 2.076 178.091 176.000 0.026 0.000 0.978 206 Q CA 1.762 57.580 55.803 0.026 0.000 0.844 206 Q CB -0.301 28.450 28.738 0.021 0.000 0.898 206 Q HN 0.239 nan 8.270 nan 0.000 0.426 207 L N -0.173 121.063 121.223 0.022 0.000 2.046 207 L HA -0.112 4.133 4.340 -0.158 0.000 0.208 207 L C 2.178 179.059 176.870 0.017 0.000 1.077 207 L CA 1.507 56.355 54.840 0.012 0.000 0.747 207 L CB -0.757 41.304 42.059 0.003 0.000 0.896 207 L HN 0.315 nan 8.230 nan 0.000 0.432 208 I N -0.894 119.707 120.570 0.051 0.000 2.179 208 I HA -0.358 3.717 4.170 -0.158 0.000 0.242 208 I C 2.393 178.563 176.117 0.087 0.000 1.088 208 I CA 1.240 62.597 61.300 0.095 0.000 1.357 208 I CB -0.331 37.775 38.000 0.176 0.000 1.051 208 I HN 0.235 nan 8.210 nan 0.000 0.409 209 K N 0.597 121.040 120.400 0.071 0.000 2.074 209 K HA -0.234 3.991 4.320 -0.158 0.000 0.209 209 K C 1.845 178.474 176.600 0.048 0.000 1.048 209 K CA 1.748 58.073 56.287 0.063 0.000 0.926 209 K CB -0.165 32.363 32.500 0.046 0.000 0.713 209 K HN 0.403 nan 8.250 nan 0.000 0.444 210 E N -0.077 120.140 120.200 0.029 0.000 2.442 210 E HA 0.073 4.328 4.350 -0.158 0.000 0.195 210 E C -0.138 176.461 176.600 -0.000 0.000 1.030 210 E CA -0.278 56.131 56.400 0.014 0.000 0.869 210 E CB 0.510 30.214 29.700 0.008 0.000 0.857 210 E HN 0.221 nan 8.360 nan 0.000 0.505 211 A N 1.251 124.062 122.820 -0.015 0.000 2.366 211 A HA 0.138 4.364 4.320 -0.158 0.000 0.272 211 A C 0.657 178.219 177.584 -0.036 0.000 1.135 211 A CA -0.168 51.834 52.037 -0.058 0.000 0.804 211 A CB 0.583 19.501 19.000 -0.137 0.000 1.064 211 A HN 0.028 nan 8.150 nan 0.000 0.499 212 K N 0.736 121.116 120.400 -0.033 0.000 2.242 212 K HA 0.012 4.237 4.320 -0.158 0.000 0.200 212 K C 0.175 176.784 176.600 0.015 0.000 1.050 212 K CA 0.787 57.075 56.287 0.002 0.000 0.981 212 K CB 0.235 32.730 32.500 -0.009 0.000 0.795 212 K HN 0.670 nan 8.250 nan 0.000 0.477 213 N N 1.005 119.674 118.700 -0.052 0.000 2.733 213 N HA 0.143 4.788 4.740 -0.158 0.000 0.271 213 N C -2.976 172.417 175.510 -0.195 0.000 1.720 213 N CA -2.077 50.941 53.050 -0.054 0.000 0.803 213 N CB 0.946 39.412 38.487 -0.036 0.000 1.208 213 N HN -0.125 nan 8.380 nan 0.000 0.498 214 P HA 0.262 nan 4.420 nan 0.000 0.282 214 P C -0.594 176.395 177.300 -0.518 0.000 1.249 214 P CA -0.407 62.340 63.100 -0.588 0.000 0.806 214 P CB 1.691 32.764 31.700 -1.046 0.000 0.984 215 V N 0.249 119.994 119.914 -0.282 0.000 2.962 215 V HA 0.623 4.648 4.120 -0.158 0.000 0.313 215 V C -0.448 175.638 176.094 -0.013 0.000 1.099 215 V CA -1.167 61.088 62.300 -0.075 0.000 0.971 215 V CB 1.952 33.811 31.823 0.060 0.000 1.028 215 V HN 0.316 nan 8.190 nan 0.000 0.430 216 I N 3.699 124.312 120.570 0.072 0.000 2.412 216 I HA 0.530 4.605 4.170 -0.158 0.000 0.296 216 I C -0.867 175.319 176.117 0.115 0.000 0.987 216 I CA -0.733 60.611 61.300 0.075 0.000 1.180 216 I CB 1.809 39.837 38.000 0.047 0.000 1.340 216 I HN 0.465 nan 8.210 nan 0.000 0.455 217 L N 6.225 127.511 121.223 0.105 0.000 2.441 217 L HA 0.660 4.905 4.340 -0.158 0.000 0.270 217 L C -0.849 176.107 176.870 0.143 0.000 0.973 217 L CA -0.383 54.557 54.840 0.166 0.000 0.842 217 L CB 1.471 43.624 42.059 0.157 0.000 1.239 217 L HN 0.699 nan 8.230 nan 0.000 0.406 218 A N 3.904 126.812 122.820 0.147 0.000 2.260 218 A HA 0.598 4.823 4.320 -0.158 0.000 0.314 218 A C -0.497 177.154 177.584 0.110 0.000 1.257 218 A CA -0.482 51.616 52.037 0.102 0.000 0.871 218 A CB 0.729 19.773 19.000 0.074 0.000 1.166 218 A HN 0.754 nan 8.150 nan 0.000 0.522 219 D N 1.740 122.183 120.400 0.072 0.000 2.616 219 D HA 0.626 5.171 4.640 -0.158 0.000 0.260 219 D C 1.487 177.789 176.300 0.004 0.000 1.158 219 D CA 0.220 54.248 54.000 0.047 0.000 1.085 219 D CB 1.648 42.470 40.800 0.037 0.000 1.222 219 D HN 0.399 nan 8.370 nan 0.000 0.626 220 A N -0.137 122.667 122.820 -0.027 0.000 1.927 220 A HA -0.211 4.014 4.320 -0.158 0.000 0.220 220 A C 2.316 179.884 177.584 -0.025 0.000 1.185 220 A CA 1.873 53.887 52.037 -0.038 0.000 0.639 220 A CB -1.076 17.884 19.000 -0.067 0.000 0.820 220 A HN 0.638 nan 8.150 nan 0.000 0.451 221 C N -1.646 117.631 119.300 -0.038 0.000 2.491 221 C HA -0.009 4.356 4.460 -0.158 0.000 0.277 221 C C 2.764 177.781 174.990 0.046 0.000 1.455 221 C CA 0.014 59.046 59.018 0.023 0.000 1.758 221 C CB -2.321 25.442 27.740 0.039 0.000 1.745 221 C HN 0.800 nan 8.230 nan 0.000 0.558 222 C N 0.088 119.395 119.300 0.012 0.000 2.413 222 C HA -0.121 4.244 4.460 -0.158 0.000 0.276 222 C C 3.143 178.144 174.990 0.020 0.000 1.236 222 C CA 2.136 61.160 59.018 0.010 0.000 1.735 222 C CB -1.282 26.463 27.740 0.008 0.000 2.031 222 C HN 0.627 nan 8.230 nan 0.000 0.474 223 S N -0.622 115.097 115.700 0.032 0.000 2.345 223 S HA -0.107 4.268 4.470 -0.158 0.000 0.219 223 S C 2.090 176.703 174.600 0.022 0.000 1.031 223 S CA 1.495 59.731 58.200 0.060 0.000 0.984 223 S CB -0.443 62.831 63.200 0.124 0.000 0.874 223 S HN 0.638 nan 8.310 nan 0.000 0.451 224 R N 0.300 120.791 120.500 -0.016 0.000 2.091 224 R HA -0.014 4.231 4.340 -0.158 0.000 0.238 224 R C 1.058 177.179 176.300 -0.298 0.000 1.136 224 R CA 1.833 57.840 56.100 -0.155 0.000 0.959 224 R CB -0.395 29.786 30.300 -0.198 0.000 0.856 224 R HN 0.537 nan 8.270 nan 0.000 0.437 225 H N -1.249 117.783 119.070 -0.064 0.000 2.487 225 H HA 0.158 4.619 4.556 -0.158 0.000 0.290 225 H C -0.635 174.639 175.328 -0.089 0.000 1.081 225 H CA 0.267 56.259 56.048 -0.092 0.000 1.116 225 H CB 0.439 30.153 29.762 -0.079 0.000 1.560 225 H HN 0.167 nan 8.280 nan 0.000 0.548 226 D N 0.284 120.684 120.400 -0.001 0.000 2.716 226 D HA -0.189 4.356 4.640 -0.158 0.000 0.239 226 D C 0.349 176.637 176.300 -0.019 0.000 1.125 226 D CA 0.742 54.734 54.000 -0.014 0.000 0.681 226 D CB -1.106 39.682 40.800 -0.019 0.000 1.070 226 D HN 0.499 nan 8.370 nan 0.000 0.432 227 A N 0.337 123.146 122.820 -0.018 0.000 2.535 227 A HA 0.210 4.436 4.320 -0.158 0.000 0.273 227 A C 1.786 179.346 177.584 -0.041 0.000 1.267 227 A CA 0.477 52.486 52.037 -0.046 0.000 0.940 227 A CB 0.158 19.119 19.000 -0.065 0.000 1.101 227 A HN 0.268 nan 8.150 nan 0.000 0.521 228 K N 0.352 120.741 120.400 -0.020 0.000 2.025 228 K HA -0.047 4.178 4.320 -0.158 0.000 0.207 228 K C 2.046 178.632 176.600 -0.023 0.000 1.049 228 K CA 1.312 57.591 56.287 -0.014 0.000 0.933 228 K CB -0.216 32.287 32.500 0.006 0.000 0.714 228 K HN 0.363 nan 8.250 nan 0.000 0.438 229 A N 1.189 123.996 122.820 -0.021 0.000 1.902 229 A HA -0.174 4.051 4.320 -0.158 0.000 0.217 229 A C 1.834 179.395 177.584 -0.039 0.000 1.181 229 A CA 1.805 53.829 52.037 -0.022 0.000 0.623 229 A CB -0.525 18.466 19.000 -0.014 0.000 0.818 229 A HN 0.425 nan 8.150 nan 0.000 0.443 230 E N -0.313 119.854 120.200 -0.056 0.000 2.085 230 E HA -0.122 4.133 4.350 -0.158 0.000 0.194 230 E C 2.075 178.610 176.600 -0.109 0.000 0.994 230 E CA 1.891 58.238 56.400 -0.088 0.000 0.801 230 E CB -0.671 28.960 29.700 -0.115 0.000 0.743 230 E HN 0.592 nan 8.360 nan 0.000 0.453 231 T N 0.822 115.317 114.554 -0.099 0.000 2.746 231 T HA -0.171 4.085 4.350 -0.158 0.000 0.267 231 T C 1.724 176.373 174.700 -0.085 0.000 1.039 231 T CA 1.284 63.326 62.100 -0.097 0.000 1.142 231 T CB -0.126 68.702 68.868 -0.067 0.000 0.866 231 T HN 0.082 nan 8.240 nan 0.000 0.444 232 K N 0.975 121.341 120.400 -0.055 0.000 2.032 232 K HA -0.184 4.042 4.320 -0.158 0.000 0.209 232 K C 2.363 178.945 176.600 -0.029 0.000 1.048 232 K CA 1.488 57.756 56.287 -0.030 0.000 0.927 232 K CB -0.141 32.369 32.500 0.016 0.000 0.712 232 K HN 0.050 nan 8.250 nan 0.000 0.441 233 K N 1.174 121.548 120.400 -0.042 0.000 2.057 233 K HA -0.138 4.087 4.320 -0.158 0.000 0.207 233 K C 2.063 178.609 176.600 -0.090 0.000 1.049 233 K CA 0.934 57.191 56.287 -0.050 0.000 0.931 233 K CB -0.518 31.949 32.500 -0.055 0.000 0.714 233 K HN 0.118 nan 8.250 nan 0.000 0.440 234 L N 0.796 121.947 121.223 -0.120 0.000 2.013 234 L HA -0.138 4.108 4.340 -0.158 0.000 0.212 234 L C 1.928 178.674 176.870 -0.207 0.000 1.073 234 L CA 1.754 56.495 54.840 -0.166 0.000 0.753 234 L CB -0.423 41.540 42.059 -0.161 0.000 0.890 234 L HN 0.270 nan 8.230 nan 0.000 0.432 235 I N -0.716 119.746 120.570 -0.181 0.000 2.179 235 I HA -0.295 3.781 4.170 -0.158 0.000 0.242 235 I C 2.140 178.182 176.117 -0.125 0.000 1.088 235 I CA 1.373 62.538 61.300 -0.224 0.000 1.357 235 I CB -0.714 37.051 38.000 -0.392 0.000 1.051 235 I HN 0.269 nan 8.210 nan 0.000 0.409 236 D N 1.162 121.564 120.400 0.003 0.000 2.103 236 D HA -0.169 4.377 4.640 -0.158 0.000 0.190 236 D C 2.296 178.568 176.300 -0.046 0.000 0.997 236 D CA 1.493 55.531 54.000 0.064 0.000 0.833 236 D CB -0.418 40.413 40.800 0.051 0.000 0.961 236 D HN 0.277 nan 8.370 nan 0.000 0.447 237 L N 0.283 121.441 121.223 -0.108 0.000 2.275 237 L HA -0.083 4.162 4.340 -0.158 0.000 0.215 237 L C 2.397 179.127 176.870 -0.234 0.000 1.119 237 L CA 1.425 56.183 54.840 -0.137 0.000 0.790 237 L CB -0.499 41.481 42.059 -0.132 0.000 0.919 237 L HN 0.199 nan 8.230 nan 0.000 0.443 238 T N -5.710 108.597 114.554 -0.411 0.000 3.034 238 T HA -0.007 4.248 4.350 -0.158 0.000 0.248 238 T C 1.071 175.423 174.700 -0.581 0.000 1.040 238 T CA -0.102 61.508 62.100 -0.818 0.000 1.107 238 T CB 0.272 68.057 68.868 -1.804 0.000 0.932 238 T HN 0.201 nan 8.240 nan 0.000 0.474 239 Q N 0.304 119.937 119.800 -0.278 0.000 2.460 239 Q HA -0.122 4.123 4.340 -0.158 0.000 0.248 239 Q C -0.909 175.159 176.000 0.113 0.000 0.847 239 Q CA 0.446 56.254 55.803 0.009 0.000 1.214 239 Q CB -2.478 26.351 28.738 0.153 0.000 1.523 239 Q HN 0.569 nan 8.270 nan 0.000 0.602 240 F N 1.025 120.830 119.950 -0.243 0.000 2.459 240 F HA 0.288 4.720 4.527 -0.158 0.000 0.346 240 F C -1.264 174.415 175.800 -0.203 0.000 1.128 240 F CA -2.604 55.186 58.000 -0.350 0.000 1.268 240 F CB -0.649 38.131 39.000 -0.366 0.000 1.161 240 F HN -0.175 nan 8.300 nan 0.000 0.583 241 P HA 0.227 nan 4.420 nan 0.000 0.265 241 P C -1.162 175.943 177.300 -0.325 0.000 1.187 241 P CA 0.174 63.156 63.100 -0.196 0.000 0.766 241 P CB 0.501 32.167 31.700 -0.056 0.000 0.820 242 A N 3.047 125.436 122.820 -0.719 0.000 2.402 242 A HA 0.717 4.942 4.320 -0.158 0.000 0.291 242 A C -1.277 175.833 177.584 -0.790 0.000 1.051 242 A CA -0.358 51.392 52.037 -0.478 0.000 0.716 242 A CB 0.512 19.357 19.000 -0.259 0.000 1.223 242 A HN 0.324 nan 8.150 nan 0.000 0.425 243 F N 1.009 120.915 119.950 -0.073 0.000 2.631 243 F HA 0.751 5.184 4.527 -0.158 0.000 0.328 243 F C 0.355 176.216 175.800 0.101 0.000 1.067 243 F CA -0.917 57.032 58.000 -0.086 0.000 0.969 243 F CB 2.217 41.159 39.000 -0.097 0.000 1.332 243 F HN 0.538 nan 8.300 nan 0.000 0.490 244 V N -1.990 118.141 119.914 0.360 0.000 2.864 244 V HA 0.804 4.829 4.120 -0.158 0.000 0.314 244 V C -0.179 176.070 176.094 0.259 0.000 1.073 244 V CA -0.884 61.585 62.300 0.281 0.000 0.956 244 V CB 1.118 33.086 31.823 0.242 0.000 1.023 244 V HN 0.909 nan 8.190 nan 0.000 0.435 245 T N 0.161 114.847 114.554 0.221 0.000 2.788 245 T HA 0.422 4.677 4.350 -0.158 0.000 0.287 245 T C -1.745 172.996 174.700 0.068 0.000 1.007 245 T CA -1.151 61.061 62.100 0.186 0.000 1.005 245 T CB 0.863 69.814 68.868 0.137 0.000 1.012 245 T HN 0.575 nan 8.240 nan 0.000 0.530 246 P HA -0.041 nan 4.420 nan 0.000 0.218 246 P C 1.309 178.579 177.300 -0.050 0.000 1.148 246 P CA 1.115 64.173 63.100 -0.071 0.000 0.822 246 P CB -0.163 31.453 31.700 -0.140 0.000 0.784 247 M N -1.758 117.825 119.600 -0.029 0.000 2.394 247 M HA 0.103 4.488 4.480 -0.158 0.000 0.264 247 M C 1.841 178.117 176.300 -0.039 0.000 1.073 247 M CA 1.360 56.633 55.300 -0.044 0.000 1.111 247 M CB -1.232 31.331 32.600 -0.061 0.000 1.401 247 M HN -0.104 nan 8.290 nan 0.000 0.448 248 G N -0.591 108.204 108.800 -0.009 0.000 3.277 248 G HA2 0.066 3.931 3.960 -0.158 0.000 0.243 248 G HA3 0.066 3.931 3.960 -0.158 0.000 0.243 248 G C 0.353 175.258 174.900 0.008 0.000 1.107 248 G CA -0.416 44.685 45.100 0.003 0.000 0.771 248 G HN 0.280 nan 8.290 nan 0.000 0.544 249 K N 0.609 121.008 120.400 -0.000 0.000 2.448 249 K HA 0.372 4.597 4.320 -0.158 0.000 0.278 249 K C 1.406 178.052 176.600 0.077 0.000 1.009 249 K CA 0.949 57.234 56.287 -0.003 0.000 0.995 249 K CB 0.238 32.681 32.500 -0.095 0.000 0.917 249 K HN 0.244 nan 8.250 nan 0.000 0.481 250 G N 1.939 110.791 108.800 0.087 0.000 2.258 250 G HA2 -0.283 3.582 3.960 -0.158 0.000 0.233 250 G HA3 -0.283 3.582 3.960 -0.158 0.000 0.233 250 G C 1.052 175.965 174.900 0.022 0.000 1.006 250 G CA 0.407 45.589 45.100 0.136 0.000 0.620 250 G HN 0.605 nan 8.290 nan 0.000 0.511 251 S N -0.006 115.696 115.700 0.003 0.000 2.402 251 S HA 0.209 4.584 4.470 -0.158 0.000 0.229 251 S C 1.069 175.663 174.600 -0.009 0.000 1.021 251 S CA 0.942 59.148 58.200 0.010 0.000 0.974 251 S CB -0.027 63.184 63.200 0.019 0.000 0.800 251 S HN 0.544 nan 8.310 nan 0.000 0.484 252 I N 2.074 122.617 120.570 -0.044 0.000 2.339 252 I HA 0.226 4.301 4.170 -0.158 0.000 0.290 252 I C -0.888 175.096 176.117 -0.222 0.000 0.994 252 I CA -0.779 60.467 61.300 -0.091 0.000 1.191 252 I CB 1.316 39.306 38.000 -0.017 0.000 1.343 252 I HN -0.096 nan 8.210 nan 0.000 0.458 253 D N 6.092 126.411 120.400 -0.134 0.000 2.417 253 D HA 0.021 4.566 4.640 -0.158 0.000 0.250 253 D C 0.871 177.024 176.300 -0.245 0.000 1.166 253 D CA 0.362 54.281 54.000 -0.136 0.000 0.881 253 D CB 1.063 41.840 40.800 -0.038 0.000 1.164 253 D HN 0.535 nan 8.370 nan 0.000 0.467 254 E N 1.344 121.342 120.200 -0.336 0.000 2.478 254 E HA -0.047 4.208 4.350 -0.158 0.000 0.194 254 E C 0.874 177.398 176.600 -0.126 0.000 1.045 254 E CA 0.186 56.241 56.400 -0.576 0.000 0.868 254 E CB 0.396 29.688 29.700 -0.680 0.000 0.885 254 E HN 0.126 nan 8.360 nan 0.000 0.505 255 K N 0.752 121.137 120.400 -0.024 0.000 2.505 255 K HA 0.011 4.237 4.320 -0.158 0.000 0.192 255 K C 0.360 177.003 176.600 0.073 0.000 1.025 255 K CA 0.193 56.508 56.287 0.046 0.000 1.086 255 K CB -0.276 32.237 32.500 0.022 0.000 0.840 255 K HN 0.186 nan 8.250 nan 0.000 0.514 256 H N 1.791 120.870 119.070 0.015 0.000 2.722 256 H HA 0.068 4.529 4.556 -0.158 0.000 0.328 256 H C -1.764 173.607 175.328 0.071 0.000 1.067 256 H CA -1.785 54.284 56.048 0.035 0.000 1.447 256 H CB 1.555 31.336 29.762 0.032 0.000 1.469 256 H HN -0.175 nan 8.280 nan 0.000 0.544 257 P HA -0.094 nan 4.420 nan 0.000 0.221 257 P C 1.039 178.466 177.300 0.212 0.000 1.145 257 P CA 0.922 64.114 63.100 0.153 0.000 0.795 257 P CB 0.442 32.176 31.700 0.057 0.000 0.775 258 R N -1.925 118.811 120.500 0.392 0.000 2.300 258 R HA 0.169 4.414 4.340 -0.158 0.000 0.199 258 R C 0.458 176.711 176.300 -0.078 0.000 0.920 258 R CA -0.372 55.797 56.100 0.116 0.000 1.046 258 R CB -1.108 29.231 30.300 0.065 0.000 0.984 258 R HN 0.267 nan 8.270 nan 0.000 0.493 259 F N 1.185 121.060 119.950 -0.125 0.000 2.502 259 F HA 0.282 4.714 4.527 -0.159 0.000 0.371 259 F C 1.225 176.877 175.800 -0.248 0.000 1.083 259 F CA -0.241 57.623 58.000 -0.227 0.000 1.174 259 F CB 0.926 39.856 39.000 -0.117 0.000 1.096 259 F HN 0.034 nan 8.300 nan 0.000 0.545 260 G N 3.320 111.392 108.800 -1.212 0.000 3.277 260 G HA2 0.466 4.331 3.960 -0.158 0.000 0.243 260 G HA3 0.466 4.331 3.960 -0.158 0.000 0.243 260 G C 0.488 175.000 174.900 -0.646 0.000 1.107 260 G CA 0.221 44.825 45.100 -0.826 0.000 0.771 260 G HN 1.368 nan 8.290 nan 0.000 0.544 261 G N -1.115 106.816 108.800 -1.448 0.000 2.447 261 G HA2 0.180 4.045 3.960 -0.158 0.000 0.220 261 G HA3 0.180 4.045 3.960 -0.158 0.000 0.220 261 G C -0.626 174.192 174.900 -0.137 0.000 1.261 261 G CA -0.120 44.594 45.100 -0.642 0.000 1.000 261 G HN 1.271 nan 8.290 nan 0.000 0.515 262 V N 0.087 120.007 119.914 0.011 0.000 2.370 262 V HA 0.693 4.718 4.120 -0.158 0.000 0.283 262 V C -0.251 175.884 176.094 0.067 0.000 1.023 262 V CA -0.904 61.441 62.300 0.075 0.000 0.857 262 V CB 1.001 32.832 31.823 0.013 0.000 0.985 262 V HN 1.518 nan 8.190 nan 0.000 0.443 263 Y N 5.996 126.276 120.300 -0.034 0.000 2.486 263 Y HA 0.506 4.963 4.550 -0.156 0.000 0.348 263 Y C 0.402 176.266 175.900 -0.061 0.000 1.000 263 Y CA -0.403 57.626 58.100 -0.118 0.000 1.253 263 Y CB 1.295 39.678 38.460 -0.129 0.000 1.140 263 Y HN 0.515 nan 8.280 nan 0.000 0.526 264 V N 7.204 126.758 119.914 -0.601 0.000 2.887 264 V HA 0.307 4.333 4.120 -0.158 0.000 0.370 264 V C 1.258 176.782 176.094 -0.949 0.000 1.322 264 V CA 0.068 61.934 62.300 -0.724 0.000 1.267 264 V CB -0.574 30.908 31.823 -0.569 0.000 1.344 264 V HN 1.190 nan 8.190 nan 0.000 0.573 265 G N 2.736 110.602 108.800 -1.557 0.000 2.672 265 G HA2 -0.462 3.403 3.960 -0.158 0.000 0.324 265 G HA3 -0.462 3.403 3.960 -0.158 0.000 0.324 265 G C 1.301 175.894 174.900 -0.511 0.000 1.286 265 G CA 1.608 46.027 45.100 -1.134 0.000 1.004 265 G HN 0.841 nan 8.290 nan 0.000 0.548 266 T N -0.675 113.731 114.554 -0.246 0.000 3.007 266 T HA 0.189 4.445 4.350 -0.158 0.000 0.270 266 T C 2.215 176.837 174.700 -0.130 0.000 1.107 266 T CA 1.695 63.717 62.100 -0.129 0.000 1.118 266 T CB -0.001 68.835 68.868 -0.053 0.000 0.889 266 T HN 0.450 nan 8.240 nan 0.000 0.506 267 L N 1.461 122.575 121.223 -0.182 0.000 2.653 267 L HA 0.271 4.516 4.340 -0.158 0.000 0.231 267 L C 0.562 177.314 176.870 -0.198 0.000 1.153 267 L CA -0.438 54.294 54.840 -0.180 0.000 0.933 267 L CB -0.072 41.881 42.059 -0.178 0.000 1.175 267 L HN 0.199 nan 8.230 nan 0.000 0.473 268 S N -0.014 115.547 115.700 -0.231 0.000 2.589 268 S HA 0.080 4.455 4.470 -0.158 0.000 0.265 268 S C 0.619 175.156 174.600 -0.105 0.000 1.342 268 S CA -0.486 57.610 58.200 -0.172 0.000 1.005 268 S CB 1.045 64.165 63.200 -0.134 0.000 0.909 268 S HN 0.415 nan 8.310 nan 0.000 0.555 269 S N 1.595 117.248 115.700 -0.077 0.000 2.568 269 S HA 0.131 4.506 4.470 -0.158 0.000 0.282 269 S C -1.877 172.695 174.600 -0.047 0.000 1.338 269 S CA -0.890 57.278 58.200 -0.053 0.000 1.045 269 S CB 0.072 63.248 63.200 -0.040 0.000 0.873 269 S HN 0.362 nan 8.310 nan 0.000 0.516 270 P HA -0.239 nan 4.420 nan 0.000 0.219 270 P C 1.616 178.895 177.300 -0.034 0.000 1.161 270 P CA 2.544 65.624 63.100 -0.034 0.000 0.909 270 P CB -0.308 31.377 31.700 -0.024 0.000 0.793 271 A N -1.185 121.619 122.820 -0.026 0.000 1.873 271 A HA -0.129 4.096 4.320 -0.158 0.000 0.215 271 A C 2.400 179.961 177.584 -0.039 0.000 1.186 271 A CA 1.811 53.835 52.037 -0.021 0.000 0.616 271 A CB -1.551 17.448 19.000 -0.001 0.000 0.823 271 A HN 0.045 nan 8.150 nan 0.000 0.442 272 V N 0.302 120.186 119.914 -0.049 0.000 2.295 272 V HA -0.280 3.746 4.120 -0.158 0.000 0.246 272 V C 2.532 178.513 176.094 -0.188 0.000 1.049 272 V CA 2.410 64.635 62.300 -0.125 0.000 1.024 272 V CB -0.686 31.088 31.823 -0.081 0.000 0.648 272 V HN 0.691 nan 8.190 nan 0.000 0.447 273 K N 0.012 120.366 120.400 -0.077 0.000 2.059 273 K HA -0.313 3.913 4.320 -0.158 0.000 0.212 273 K C 2.172 178.711 176.600 -0.101 0.000 1.050 273 K CA 2.308 58.575 56.287 -0.033 0.000 0.927 273 K CB -0.150 32.334 32.500 -0.026 0.000 0.714 273 K HN 0.427 nan 8.250 nan 0.000 0.447 274 E N 0.171 120.314 120.200 -0.096 0.000 2.072 274 E HA -0.072 4.183 4.350 -0.158 0.000 0.190 274 E C 1.629 178.155 176.600 -0.124 0.000 0.982 274 E CA 1.444 57.789 56.400 -0.091 0.000 0.803 274 E CB -0.247 29.419 29.700 -0.056 0.000 0.755 274 E HN 0.391 nan 8.360 nan 0.000 0.453 275 A N -0.039 122.693 122.820 -0.148 0.000 1.933 275 A HA -0.119 4.106 4.320 -0.158 0.000 0.218 275 A C 2.454 179.866 177.584 -0.286 0.000 1.175 275 A CA 1.670 53.624 52.037 -0.138 0.000 0.628 275 A CB -0.582 18.409 19.000 -0.015 0.000 0.814 275 A HN 0.206 nan 8.150 nan 0.000 0.444 276 V N -0.340 119.265 119.914 -0.514 0.000 2.446 276 V HA -0.146 3.880 4.120 -0.158 0.000 0.244 276 V C 2.250 178.104 176.094 -0.401 0.000 1.039 276 V CA 1.840 63.752 62.300 -0.647 0.000 1.045 276 V CB -0.610 30.487 31.823 -1.211 0.000 0.681 276 V HN 0.594 nan 8.190 nan 0.000 0.459 277 E N 0.518 120.550 120.200 -0.280 0.000 2.347 277 E HA -0.109 4.147 4.350 -0.158 0.000 0.196 277 E C 2.035 178.565 176.600 -0.117 0.000 1.008 277 E CA 1.224 57.531 56.400 -0.154 0.000 0.852 277 E CB -0.011 29.635 29.700 -0.090 0.000 0.783 277 E HN 0.704 nan 8.360 nan 0.000 0.505 278 S N -0.151 115.474 115.700 -0.125 0.000 2.556 278 S HA 0.296 4.671 4.470 -0.158 0.000 0.216 278 S C 0.757 175.299 174.600 -0.097 0.000 0.970 278 S CA -0.291 57.855 58.200 -0.090 0.000 0.912 278 S CB 0.448 63.606 63.200 -0.070 0.000 0.790 278 S HN 0.157 nan 8.310 nan 0.000 0.504 279 A N 2.547 125.286 122.820 -0.135 0.000 2.462 279 A HA 0.396 4.622 4.320 -0.158 0.000 0.243 279 A C 0.903 178.410 177.584 -0.128 0.000 1.076 279 A CA 0.135 52.084 52.037 -0.146 0.000 0.773 279 A CB 0.169 19.047 19.000 -0.205 0.000 1.010 279 A HN 0.543 nan 8.150 nan 0.000 0.493 280 D N 0.210 120.536 120.400 -0.124 0.000 2.398 280 D HA 0.292 4.837 4.640 -0.158 0.000 0.210 280 D C -0.250 175.981 176.300 -0.114 0.000 1.094 280 D CA 0.011 53.952 54.000 -0.099 0.000 0.839 280 D CB 0.113 40.869 40.800 -0.074 0.000 0.963 280 D HN 0.308 nan 8.370 nan 0.000 0.506 281 L N 0.092 121.220 121.223 -0.159 0.000 2.611 281 L HA 0.461 4.706 4.340 -0.158 0.000 0.260 281 L C -2.066 174.677 176.870 -0.212 0.000 0.924 281 L CA -0.759 53.983 54.840 -0.164 0.000 0.901 281 L CB 2.302 44.270 42.059 -0.153 0.000 1.369 281 L HN -0.188 nan 8.230 nan 0.000 0.415 282 V N 5.700 125.477 119.914 -0.228 0.000 2.409 282 V HA 0.482 4.507 4.120 -0.158 0.000 0.291 282 V C -0.683 175.308 176.094 -0.171 0.000 1.020 282 V CA -0.504 61.624 62.300 -0.288 0.000 0.848 282 V CB 1.606 33.076 31.823 -0.589 0.000 0.990 282 V HN 0.533 nan 8.190 nan 0.000 0.430 283 L N 4.481 125.662 121.223 -0.070 0.000 2.288 283 L HA 0.402 4.647 4.340 -0.158 0.000 0.283 283 L C 0.600 177.511 176.870 0.069 0.000 1.072 283 L CA 0.546 55.419 54.840 0.055 0.000 0.862 283 L CB 0.878 43.030 42.059 0.156 0.000 1.245 283 L HN 0.706 nan 8.230 nan 0.000 0.432 284 S N 3.245 118.968 115.700 0.039 0.000 2.452 284 S HA 0.593 4.968 4.470 -0.158 0.000 0.284 284 S C -0.320 174.353 174.600 0.122 0.000 1.171 284 S CA -0.544 57.693 58.200 0.060 0.000 1.064 284 S CB 0.702 63.930 63.200 0.047 0.000 0.967 284 S HN 0.234 nan 8.310 nan 0.000 0.484 285 V N 5.048 125.025 119.914 0.104 0.000 2.347 285 V HA 0.634 4.659 4.120 -0.158 0.000 0.280 285 V C 1.237 177.322 176.094 -0.015 0.000 1.021 285 V CA 0.114 62.456 62.300 0.071 0.000 0.847 285 V CB 0.392 32.229 31.823 0.024 0.000 0.990 285 V HN 1.301 nan 8.190 nan 0.000 0.444 286 G N 4.124 112.863 108.800 -0.101 0.000 2.176 286 G HA2 -0.093 3.772 3.960 -0.158 0.000 0.252 286 G HA3 -0.093 3.772 3.960 -0.158 0.000 0.252 286 G C 0.469 175.274 174.900 -0.157 0.000 1.024 286 G CA 0.123 45.144 45.100 -0.132 0.000 0.755 286 G HN 1.607 nan 8.290 nan 0.000 0.507 287 A N -0.948 121.741 122.820 -0.219 0.000 2.587 287 A HA 0.450 4.675 4.320 -0.158 0.000 0.235 287 A C 1.434 178.980 177.584 -0.064 0.000 1.044 287 A CA 0.980 52.953 52.037 -0.105 0.000 0.754 287 A CB 0.266 19.247 19.000 -0.032 0.000 0.968 287 A HN 0.855 nan 8.150 nan 0.000 0.509 288 L N 1.772 122.961 121.223 -0.057 0.000 2.121 288 L HA 0.314 4.559 4.340 -0.158 0.000 0.200 288 L C 0.624 177.514 176.870 0.033 0.000 1.077 288 L CA 1.620 56.384 54.840 -0.127 0.000 0.766 288 L CB -0.736 41.207 42.059 -0.192 0.000 0.931 288 L HN 0.676 nan 8.230 nan 0.000 0.452 289 L N -1.954 119.302 121.223 0.056 0.000 2.436 289 L HA 0.325 4.570 4.340 -0.158 0.000 0.268 289 L C 0.780 177.806 176.870 0.260 0.000 0.974 289 L CA -0.165 54.783 54.840 0.179 0.000 0.826 289 L CB 1.863 44.022 42.059 0.168 0.000 1.291 289 L HN -0.275 nan 8.230 nan 0.000 0.406 290 S N -0.104 115.773 115.700 0.296 0.000 2.562 290 S HA 0.072 4.447 4.470 -0.158 0.000 0.221 290 S C -0.118 174.652 174.600 0.283 0.000 0.975 290 S CA 0.437 58.840 58.200 0.340 0.000 0.918 290 S CB -0.173 63.258 63.200 0.385 0.000 0.772 290 S HN 0.550 nan 8.310 nan 0.000 0.531 291 D N 0.338 120.907 120.400 0.282 0.000 2.736 291 D HA 0.485 5.030 4.640 -0.158 0.000 0.243 291 D C -1.137 175.330 176.300 0.280 0.000 1.304 291 D CA -0.329 53.788 54.000 0.197 0.000 0.934 291 D CB 1.445 42.317 40.800 0.120 0.000 1.382 291 D HN 0.198 nan 8.370 nan 0.000 0.571 292 F N 0.322 120.314 119.950 0.070 0.000 2.719 292 F HA 0.543 4.974 4.527 -0.161 0.000 0.309 292 F C -1.482 174.295 175.800 -0.038 0.000 1.138 292 F CA -1.050 56.949 58.000 -0.001 0.000 0.943 292 F CB 1.060 40.035 39.000 -0.043 0.000 1.304 292 F HN -0.127 nan 8.300 nan 0.000 0.445 293 N N 0.730 119.464 118.700 0.057 0.000 2.361 293 N HA 0.656 5.301 4.740 -0.158 0.000 0.302 293 N C -0.908 174.552 175.510 -0.082 0.000 1.074 293 N CA -0.423 52.567 53.050 -0.100 0.000 0.850 293 N CB 2.294 40.736 38.487 -0.074 0.000 1.228 293 N HN 0.797 nan 8.380 nan 0.000 0.491 294 T N -0.541 113.831 114.554 -0.304 0.000 2.937 294 T HA 0.438 4.694 4.350 -0.158 0.000 0.283 294 T C 1.422 176.009 174.700 -0.188 0.000 1.012 294 T CA -0.500 61.422 62.100 -0.297 0.000 0.997 294 T CB 1.129 69.612 68.868 -0.642 0.000 1.136 294 T HN 0.535 nan 8.240 nan 0.000 0.551 295 G N 0.203 108.929 108.800 -0.123 0.000 2.559 295 G HA2 -0.065 3.800 3.960 -0.158 0.000 0.216 295 G HA3 -0.065 3.800 3.960 -0.158 0.000 0.216 295 G C 1.255 176.128 174.900 -0.046 0.000 1.126 295 G CA 0.558 45.613 45.100 -0.075 0.000 0.778 295 G HN 0.574 nan 8.290 nan 0.000 0.543 296 S N -1.188 114.492 115.700 -0.032 0.000 2.613 296 S HA 0.393 4.768 4.470 -0.158 0.000 0.235 296 S C -0.007 174.661 174.600 0.113 0.000 1.073 296 S CA -0.254 57.968 58.200 0.038 0.000 0.899 296 S CB 0.367 63.669 63.200 0.171 0.000 0.818 296 S HN 0.498 nan 8.310 nan 0.000 0.484 297 F N -0.060 119.899 119.950 0.015 0.000 2.686 297 F HA 0.802 5.236 4.527 -0.155 0.000 0.311 297 F C -0.783 174.972 175.800 -0.075 0.000 1.128 297 F CA -1.199 56.779 58.000 -0.036 0.000 0.946 297 F CB 1.259 40.256 39.000 -0.005 0.000 1.336 297 F HN -0.180 nan 8.300 nan 0.000 0.457 298 S N 1.516 117.275 115.700 0.097 0.000 2.449 298 S HA 0.550 4.925 4.470 -0.158 0.000 0.310 298 S C -1.881 172.690 174.600 -0.047 0.000 1.096 298 S CA -0.342 57.822 58.200 -0.060 0.000 1.095 298 S CB 0.596 63.750 63.200 -0.077 0.000 1.007 298 S HN 0.729 nan 8.310 nan 0.000 0.474 299 Y N 4.418 124.481 120.300 -0.396 0.000 2.328 299 Y HA 0.615 5.069 4.550 -0.159 0.000 0.337 299 Y C -0.110 175.524 175.900 -0.443 0.000 0.966 299 Y CA 0.135 57.926 58.100 -0.515 0.000 1.136 299 Y CB 1.177 39.019 38.460 -1.029 0.000 1.170 299 Y HN 0.944 nan 8.280 nan 0.000 0.470 300 S N 3.390 118.710 115.700 -0.632 0.000 2.636 300 S HA 0.574 4.950 4.470 -0.158 0.000 0.266 300 S C -2.015 172.208 174.600 -0.628 0.000 1.147 300 S CA -1.026 56.883 58.200 -0.484 0.000 0.815 300 S CB 1.082 64.160 63.200 -0.203 0.000 1.119 300 S HN 0.507 nan 8.310 nan 0.000 0.470 301 Y N 0.551 120.824 120.300 -0.045 0.000 2.549 301 Y HA 0.611 5.067 4.550 -0.156 0.000 0.339 301 Y C 1.615 177.474 175.900 -0.068 0.000 1.053 301 Y CA -1.134 56.914 58.100 -0.085 0.000 1.105 301 Y CB 1.506 39.911 38.460 -0.093 0.000 1.258 301 Y HN 0.762 nan 8.280 nan 0.000 0.478 302 K N 0.193 120.647 120.400 0.091 0.000 2.007 302 K HA -0.045 4.181 4.320 -0.158 0.000 0.206 302 K C 0.457 177.071 176.600 0.024 0.000 1.047 302 K CA 1.216 57.517 56.287 0.024 0.000 0.937 302 K CB -0.187 32.303 32.500 -0.016 0.000 0.718 302 K HN 0.896 nan 8.250 nan 0.000 0.438 303 T N 0.408 114.967 114.554 0.009 0.000 2.932 303 T HA 0.073 4.328 4.350 -0.158 0.000 0.312 303 T C 0.743 175.459 174.700 0.027 0.000 1.071 303 T CA -0.397 61.700 62.100 -0.005 0.000 1.128 303 T CB 0.955 69.794 68.868 -0.048 0.000 0.984 303 T HN 0.030 nan 8.240 nan 0.000 0.549 304 K N 1.220 121.630 120.400 0.018 0.000 2.418 304 K HA 0.049 4.274 4.320 -0.158 0.000 0.195 304 K C 0.493 177.105 176.600 0.020 0.000 1.035 304 K CA 0.124 56.430 56.287 0.031 0.000 1.003 304 K CB -0.409 32.106 32.500 0.024 0.000 0.793 304 K HN 0.507 nan 8.250 nan 0.000 0.494 305 N N 1.940 120.636 118.700 -0.007 0.000 2.971 305 N HA 0.040 4.685 4.740 -0.158 0.000 0.294 305 N C -1.088 174.391 175.510 -0.051 0.000 1.210 305 N CA 0.207 53.241 53.050 -0.025 0.000 1.157 305 N CB -0.085 38.377 38.487 -0.042 0.000 1.450 305 N HN -0.007 nan 8.380 nan 0.000 0.527 306 I N 1.815 122.371 120.570 -0.024 0.000 2.362 306 I HA 0.287 4.362 4.170 -0.158 0.000 0.289 306 I C -0.050 176.039 176.117 -0.047 0.000 0.994 306 I CA -0.949 60.324 61.300 -0.044 0.000 1.158 306 I CB 1.260 39.290 38.000 0.050 0.000 1.315 306 I HN -0.144 nan 8.210 nan 0.000 0.451 307 V N 6.591 126.443 119.914 -0.103 0.000 2.394 307 V HA 0.318 4.343 4.120 -0.158 0.000 0.282 307 V C 0.242 176.193 176.094 -0.238 0.000 1.031 307 V CA -0.641 61.541 62.300 -0.197 0.000 0.881 307 V CB 1.374 33.037 31.823 -0.267 0.000 0.982 307 V HN 0.646 nan 8.190 nan 0.000 0.451 308 E N 4.592 124.641 120.200 -0.251 0.000 2.145 308 E HA 0.410 4.666 4.350 -0.158 0.000 0.262 308 E C -1.360 175.013 176.600 -0.378 0.000 0.883 308 E CA -0.382 55.882 56.400 -0.226 0.000 0.748 308 E CB 1.491 31.203 29.700 0.020 0.000 1.140 308 E HN 0.538 nan 8.360 nan 0.000 0.417 309 F N 3.252 123.091 119.950 -0.185 0.000 2.421 309 F HA 0.202 4.634 4.527 -0.158 0.000 0.358 309 F C 1.059 176.624 175.800 -0.391 0.000 1.115 309 F CA -0.164 57.719 58.000 -0.193 0.000 1.160 309 F CB 0.493 39.412 39.000 -0.135 0.000 1.123 309 F HN 0.357 nan 8.300 nan 0.000 0.508 310 H N 0.416 119.363 119.070 -0.205 0.000 2.737 310 H HA 0.172 4.633 4.556 -0.159 0.000 0.358 310 H C 0.977 176.156 175.328 -0.249 0.000 1.187 310 H CA -0.038 55.822 56.048 -0.315 0.000 1.221 310 H CB 1.924 31.251 29.762 -0.726 0.000 1.799 310 H HN 0.577 nan 8.280 nan 0.000 0.568 311 S N -0.016 115.583 115.700 -0.169 0.000 2.382 311 S HA -0.203 4.172 4.470 -0.158 0.000 0.228 311 S C 1.246 175.754 174.600 -0.154 0.000 1.027 311 S CA 2.048 60.039 58.200 -0.348 0.000 0.991 311 S CB -0.026 62.532 63.200 -1.070 0.000 0.823 311 S HN 0.631 nan 8.310 nan 0.000 0.469 312 D N -0.018 120.368 120.400 -0.022 0.000 2.338 312 D HA 0.214 4.759 4.640 -0.158 0.000 0.208 312 D C 0.223 176.691 176.300 0.280 0.000 0.997 312 D CA 0.341 54.425 54.000 0.140 0.000 0.880 312 D CB 0.449 41.404 40.800 0.257 0.000 0.980 312 D HN 0.709 nan 8.370 nan 0.000 0.509 313 Y N -2.848 117.499 120.300 0.078 0.000 2.788 313 Y HA 0.532 4.987 4.550 -0.159 0.000 0.335 313 Y C -0.959 175.043 175.900 0.170 0.000 1.287 313 Y CA -1.359 56.805 58.100 0.106 0.000 1.068 313 Y CB 0.741 39.230 38.460 0.049 0.000 1.340 313 Y HN -0.255 nan 8.280 nan 0.000 0.449 314 T N 0.821 115.515 114.554 0.234 0.000 2.876 314 T HA 0.533 4.789 4.350 -0.158 0.000 0.289 314 T C -1.700 173.198 174.700 0.331 0.000 1.014 314 T CA -0.756 61.415 62.100 0.118 0.000 0.986 314 T CB 1.457 70.316 68.868 -0.015 0.000 1.021 314 T HN 0.837 nan 8.240 nan 0.000 0.458 315 K N 4.181 124.704 120.400 0.204 0.000 2.270 315 K HA 0.692 4.917 4.320 -0.158 0.000 0.255 315 K C -1.135 175.544 176.600 0.131 0.000 0.936 315 K CA -0.888 55.552 56.287 0.255 0.000 0.809 315 K CB 1.097 33.756 32.500 0.265 0.000 1.131 315 K HN 0.638 nan 8.250 nan 0.000 0.427 316 I N 5.672 126.365 120.570 0.204 0.000 2.468 316 I HA 0.307 4.382 4.170 -0.158 0.000 0.284 316 I C 0.360 176.545 176.117 0.113 0.000 1.038 316 I CA -0.709 60.661 61.300 0.117 0.000 1.083 316 I CB 1.535 39.625 38.000 0.151 0.000 1.223 316 I HN 0.847 nan 8.210 nan 0.000 0.443 317 R N 2.696 123.236 120.500 0.067 0.000 3.853 317 R HA -0.253 3.992 4.340 -0.158 0.000 0.440 317 R C 1.027 177.368 176.300 0.067 0.000 0.241 317 R CA 1.475 57.610 56.100 0.059 0.000 1.395 317 R CB -1.401 28.927 30.300 0.047 0.000 0.984 317 R HN 0.567 nan 8.270 nan 0.000 0.570 318 S N 0.864 116.593 115.700 0.048 0.000 2.562 318 S HA 0.225 4.600 4.470 -0.158 0.000 0.221 318 S C 0.440 175.043 174.600 0.007 0.000 0.975 318 S CA 0.314 58.533 58.200 0.031 0.000 0.918 318 S CB 0.389 63.598 63.200 0.015 0.000 0.772 318 S HN 0.585 nan 8.310 nan 0.000 0.531 319 A N 1.712 124.536 122.820 0.007 0.000 2.328 319 A HA 0.564 4.789 4.320 -0.158 0.000 0.284 319 A C 0.219 177.746 177.584 -0.095 0.000 1.160 319 A CA -0.184 51.790 52.037 -0.104 0.000 0.818 319 A CB 0.319 19.239 19.000 -0.133 0.000 1.087 319 A HN 0.178 nan 8.150 nan 0.000 0.504 320 T N 2.244 116.673 114.554 -0.208 0.000 2.829 320 T HA 0.546 4.801 4.350 -0.158 0.000 0.282 320 T C -0.928 173.575 174.700 -0.328 0.000 0.990 320 T CA 0.252 62.302 62.100 -0.084 0.000 1.028 320 T CB 0.203 69.022 68.868 -0.082 0.000 0.951 320 T HN 0.332 nan 8.240 nan 0.000 0.460 321 F N 3.970 123.994 119.950 0.123 0.000 2.359 321 F HA 0.360 4.792 4.527 -0.158 0.000 0.370 321 F C -2.237 173.649 175.800 0.143 0.000 1.077 321 F CA -2.714 55.348 58.000 0.103 0.000 1.136 321 F CB 0.777 39.830 39.000 0.088 0.000 1.387 321 F HN 0.270 nan 8.300 nan 0.000 0.468 322 P HA 0.200 nan 4.420 nan 0.000 0.268 322 P C 0.901 178.312 177.300 0.184 0.000 1.205 322 P CA 0.648 63.838 63.100 0.149 0.000 0.771 322 P CB 0.956 32.674 31.700 0.030 0.000 0.858 323 G N 1.216 110.133 108.800 0.196 0.000 2.179 323 G HA2 -0.222 3.643 3.960 -0.158 0.000 0.260 323 G HA3 -0.222 3.643 3.960 -0.158 0.000 0.260 323 G C 0.026 175.034 174.900 0.181 0.000 0.977 323 G CA -0.107 45.093 45.100 0.167 0.000 0.641 323 G HN 0.521 nan 8.290 nan 0.000 0.533 324 V N 2.288 122.330 119.914 0.214 0.000 2.339 324 V HA 0.324 4.349 4.120 -0.158 0.000 0.261 324 V C 0.686 176.879 176.094 0.164 0.000 1.058 324 V CA -0.109 62.303 62.300 0.187 0.000 0.897 324 V CB 0.995 32.924 31.823 0.176 0.000 1.052 324 V HN 0.476 nan 8.190 nan 0.000 0.480 325 Q N 4.011 123.900 119.800 0.149 0.000 2.286 325 Q HA 0.280 4.525 4.340 -0.158 0.000 0.257 325 Q C 1.245 177.269 176.000 0.041 0.000 0.941 325 Q CA -0.300 55.541 55.803 0.063 0.000 0.912 325 Q CB 1.458 30.202 28.738 0.010 0.000 1.192 325 Q HN 0.779 nan 8.270 nan 0.000 0.410 326 M N 3.196 122.798 119.600 0.003 0.000 2.204 326 M HA -0.386 3.999 4.480 -0.158 0.000 0.255 326 M C 1.938 178.176 176.300 -0.104 0.000 1.073 326 M CA 2.206 57.503 55.300 -0.006 0.000 1.084 326 M CB -0.070 32.496 32.600 -0.056 0.000 1.289 326 M HN 0.655 nan 8.290 nan 0.000 0.419 327 K N -0.658 119.628 120.400 -0.190 0.000 2.002 327 K HA -0.159 4.066 4.320 -0.158 0.000 0.209 327 K C 1.640 178.190 176.600 -0.083 0.000 1.048 327 K CA 2.100 58.259 56.287 -0.213 0.000 0.930 327 K CB -0.279 32.013 32.500 -0.347 0.000 0.714 327 K HN 0.327 nan 8.250 nan 0.000 0.438 328 F N 0.904 120.846 119.950 -0.013 0.000 2.134 328 F HA -0.092 4.341 4.527 -0.157 0.000 0.299 328 F C 2.481 178.270 175.800 -0.018 0.000 1.097 328 F CA 0.998 58.993 58.000 -0.008 0.000 1.264 328 F CB -1.257 37.751 39.000 0.013 0.000 1.001 328 F HN 0.156 nan 8.300 nan 0.000 0.479 329 A N 0.209 123.133 122.820 0.174 0.000 1.902 329 A HA -0.114 4.111 4.320 -0.158 0.000 0.217 329 A C 2.349 179.922 177.584 -0.017 0.000 1.181 329 A CA 1.336 53.441 52.037 0.113 0.000 0.623 329 A CB -1.114 18.003 19.000 0.195 0.000 0.818 329 A HN 0.373 nan 8.150 nan 0.000 0.443 330 L N -0.959 120.157 121.223 -0.177 0.000 2.046 330 L HA -0.263 3.982 4.340 -0.158 0.000 0.208 330 L C 2.911 179.691 176.870 -0.149 0.000 1.077 330 L CA 1.623 56.266 54.840 -0.329 0.000 0.747 330 L CB -0.591 41.212 42.059 -0.426 0.000 0.896 330 L HN 0.493 nan 8.230 nan 0.000 0.432 331 Q N -0.160 119.609 119.800 -0.052 0.000 2.096 331 Q HA -0.275 3.970 4.340 -0.158 0.000 0.204 331 Q C 2.242 178.237 176.000 -0.009 0.000 0.982 331 Q CA 1.729 57.527 55.803 -0.009 0.000 0.850 331 Q CB -0.081 28.693 28.738 0.061 0.000 0.901 331 Q HN 0.331 nan 8.270 nan 0.000 0.422 332 K N 0.363 120.769 120.400 0.010 0.000 2.057 332 K HA -0.180 4.045 4.320 -0.158 0.000 0.207 332 K C 1.998 178.593 176.600 -0.010 0.000 1.049 332 K CA 0.847 57.137 56.287 0.005 0.000 0.931 332 K CB -0.116 32.396 32.500 0.021 0.000 0.714 332 K HN 0.076 nan 8.250 nan 0.000 0.440 333 L N 1.340 122.549 121.223 -0.023 0.000 2.046 333 L HA -0.149 4.096 4.340 -0.158 0.000 0.208 333 L C 1.812 178.656 176.870 -0.044 0.000 1.077 333 L CA 1.569 56.394 54.840 -0.025 0.000 0.747 333 L CB -0.310 41.726 42.059 -0.039 0.000 0.896 333 L HN 0.202 nan 8.230 nan 0.000 0.432 334 L N -0.795 120.388 121.223 -0.067 0.000 2.191 334 L HA -0.198 4.048 4.340 -0.158 0.000 0.212 334 L C 2.478 179.320 176.870 -0.047 0.000 1.103 334 L CA 1.569 56.368 54.840 -0.069 0.000 0.769 334 L CB -1.203 40.810 42.059 -0.076 0.000 0.908 334 L HN 0.526 nan 8.230 nan 0.000 0.438 335 T N -3.245 111.290 114.554 -0.032 0.000 2.915 335 T HA -0.161 4.095 4.350 -0.158 0.000 0.269 335 T C 1.675 176.363 174.700 -0.021 0.000 1.071 335 T CA 0.982 63.068 62.100 -0.023 0.000 1.132 335 T CB -0.050 68.809 68.868 -0.016 0.000 0.878 335 T HN 0.329 nan 8.240 nan 0.000 0.479 336 K N -0.234 120.154 120.400 -0.020 0.000 2.412 336 K HA 0.358 4.584 4.320 -0.158 0.000 0.202 336 K C 1.918 178.508 176.600 -0.017 0.000 1.102 336 K CA 0.049 56.328 56.287 -0.013 0.000 1.027 336 K CB 0.609 33.107 32.500 -0.004 0.000 0.931 336 K HN 0.172 nan 8.250 nan 0.000 0.557 337 V N 1.471 121.365 119.914 -0.033 0.000 2.719 337 V HA -0.107 3.918 4.120 -0.158 0.000 0.252 337 V C 2.096 178.150 176.094 -0.065 0.000 1.065 337 V CA 1.772 64.044 62.300 -0.046 0.000 1.086 337 V CB -0.066 31.711 31.823 -0.076 0.000 0.700 337 V HN 0.292 nan 8.190 nan 0.000 0.467 338 A N -0.295 122.486 122.820 -0.065 0.000 1.972 338 A HA -0.280 3.945 4.320 -0.158 0.000 0.219 338 A C 1.954 179.524 177.584 -0.023 0.000 1.169 338 A CA 2.222 54.223 52.037 -0.061 0.000 0.635 338 A CB -0.685 18.287 19.000 -0.047 0.000 0.810 338 A HN 0.677 nan 8.150 nan 0.000 0.446 339 D N -0.408 119.986 120.400 -0.010 0.000 2.097 339 D HA 0.023 4.568 4.640 -0.158 0.000 0.197 339 D C 2.067 178.381 176.300 0.024 0.000 0.984 339 D CA 1.534 55.538 54.000 0.008 0.000 0.826 339 D CB -0.225 40.578 40.800 0.005 0.000 0.973 339 D HN 0.309 nan 8.370 nan 0.000 0.460 340 A N 0.305 123.140 122.820 0.025 0.000 1.902 340 A HA 0.072 4.297 4.320 -0.158 0.000 0.217 340 A C 2.180 179.816 177.584 0.087 0.000 1.181 340 A CA 1.933 54.000 52.037 0.051 0.000 0.623 340 A CB -0.776 18.255 19.000 0.051 0.000 0.818 340 A HN 0.311 nan 8.150 nan 0.000 0.443 341 A N -1.359 121.505 122.820 0.073 0.000 2.307 341 A HA 0.281 4.507 4.320 -0.158 0.000 0.218 341 A C 1.641 179.308 177.584 0.139 0.000 1.228 341 A CA 1.033 53.154 52.037 0.139 0.000 0.857 341 A CB -0.263 18.707 19.000 -0.050 0.000 0.897 341 A HN 0.319 nan 8.150 nan 0.000 0.495 342 K N 0.574 121.026 120.400 0.087 0.000 2.127 342 K HA -0.157 4.069 4.320 -0.158 0.000 0.208 342 K C 1.762 178.422 176.600 0.100 0.000 1.047 342 K CA 1.966 58.297 56.287 0.074 0.000 0.927 342 K CB -0.702 31.826 32.500 0.048 0.000 0.716 342 K HN 0.393 nan 8.250 nan 0.000 0.450 343 G N -1.509 107.365 108.800 0.122 0.000 2.511 343 G HA2 -0.191 3.675 3.960 -0.158 0.000 0.217 343 G HA3 -0.191 3.675 3.960 -0.158 0.000 0.217 343 G C 0.113 175.094 174.900 0.135 0.000 1.133 343 G CA -0.004 45.160 45.100 0.108 0.000 0.792 343 G HN 0.372 nan 8.290 nan 0.000 0.539 344 Y N 1.845 122.205 120.300 0.099 0.000 2.810 344 Y HA 0.230 4.685 4.550 -0.158 0.000 0.332 344 Y C 0.092 176.043 175.900 0.086 0.000 1.243 344 Y CA -0.009 58.166 58.100 0.125 0.000 1.537 344 Y CB 0.651 39.283 38.460 0.287 0.000 1.265 344 Y HN -0.207 nan 8.280 nan 0.000 0.572 345 K N 9.001 129.032 120.400 -0.614 0.000 2.334 345 K HA 0.276 4.501 4.320 -0.158 0.000 0.265 345 K C -1.766 174.416 176.600 -0.697 0.000 1.039 345 K CA -1.874 54.130 56.287 -0.472 0.000 0.920 345 K CB 1.111 33.459 32.500 -0.252 0.000 1.160 345 K HN 0.600 nan 8.250 nan 0.000 0.451 346 P HA -0.228 nan 4.420 nan 0.000 0.221 346 P C -0.410 176.846 177.300 -0.074 0.000 1.082 346 P CA 0.168 63.231 63.100 -0.061 0.000 0.951 346 P CB 0.307 32.039 31.700 0.053 0.000 0.583 347 V N -4.239 115.670 119.914 -0.009 0.000 2.983 347 V HA -0.028 3.997 4.120 -0.158 0.000 0.435 347 V C -2.695 173.419 176.094 0.034 0.000 0.728 347 V CA -1.054 61.248 62.300 0.003 0.000 1.938 347 V CB -0.928 30.894 31.823 -0.001 0.000 2.420 347 V HN 0.301 nan 8.190 nan 0.000 0.483 348 P HA 0.364 nan 4.420 nan 0.000 0.265 348 P C -0.558 176.761 177.300 0.032 0.000 1.193 348 P CA 0.388 63.505 63.100 0.028 0.000 0.765 348 P CB 0.515 32.228 31.700 0.022 0.000 0.823 349 V N 1.338 121.264 119.914 0.020 0.000 2.837 349 V HA 0.588 4.613 4.120 -0.158 0.000 0.310 349 V C -2.215 173.885 176.094 0.010 0.000 1.059 349 V CA -2.395 59.907 62.300 0.003 0.000 1.004 349 V CB 0.083 31.848 31.823 -0.096 0.000 1.045 349 V HN 0.377 nan 8.190 nan 0.000 0.465 350 P HA 0.338 nan 4.420 nan 0.000 0.270 350 P C -0.402 176.896 177.300 -0.003 0.000 1.221 350 P CA 0.216 63.335 63.100 0.033 0.000 0.788 350 P CB 0.367 32.112 31.700 0.076 0.000 0.904 351 S N -1.238 114.470 115.700 0.013 0.000 2.567 351 S HA 0.489 4.864 4.470 -0.158 0.000 0.270 351 S C -1.311 173.317 174.600 0.047 0.000 1.152 351 S CA -1.004 57.213 58.200 0.028 0.000 0.835 351 S CB 1.695 64.940 63.200 0.076 0.000 1.115 351 S HN 0.264 nan 8.310 nan 0.000 0.459 352 E N 1.369 121.619 120.200 0.084 0.000 2.221 352 E HA 0.546 4.802 4.350 -0.158 0.000 0.268 352 E C -2.698 174.039 176.600 0.229 0.000 0.933 352 E CA -2.273 54.196 56.400 0.116 0.000 0.809 352 E CB 1.300 31.040 29.700 0.066 0.000 1.190 352 E HN 0.507 nan 8.360 nan 0.000 0.406 353 P HA 0.007 nan 4.420 nan 0.000 0.264 353 P C 0.055 177.285 177.300 -0.115 0.000 1.183 353 P CA 0.419 63.526 63.100 0.011 0.000 0.763 353 P CB 0.793 32.492 31.700 -0.001 0.000 0.807 354 E N 0.661 120.618 120.200 -0.405 0.000 2.371 354 E HA -0.047 4.208 4.350 -0.158 0.000 0.194 354 E C 0.319 176.426 176.600 -0.823 0.000 1.012 354 E CA 0.602 56.465 56.400 -0.894 0.000 0.860 354 E CB 0.118 29.169 29.700 -1.081 0.000 0.811 354 E HN 0.579 nan 8.360 nan 0.000 0.502 355 H N -0.906 118.078 119.070 -0.143 0.000 2.928 355 H HA 0.315 4.777 4.556 -0.158 0.000 0.371 355 H C -0.511 174.755 175.328 -0.103 0.000 1.186 355 H CA -0.836 55.142 56.048 -0.117 0.000 1.134 355 H CB 1.147 30.865 29.762 -0.072 0.000 1.824 355 H HN -0.083 nan 8.280 nan 0.000 0.554 356 N N 1.050 119.758 118.700 0.012 0.000 2.509 356 N HA 0.101 4.747 4.740 -0.158 0.000 0.287 356 N C -0.281 175.291 175.510 0.103 0.000 1.121 356 N CA -0.410 52.646 53.050 0.009 0.000 0.977 356 N CB 1.448 39.865 38.487 -0.117 0.000 1.167 356 N HN 0.512 nan 8.380 nan 0.000 0.476 357 E N 0.613 120.883 120.200 0.117 0.000 2.376 357 E HA 0.206 4.461 4.350 -0.158 0.000 0.266 357 E C -0.047 176.637 176.600 0.140 0.000 1.009 357 E CA -0.331 56.133 56.400 0.106 0.000 0.902 357 E CB 0.618 30.369 29.700 0.085 0.000 0.972 357 E HN 0.526 nan 8.360 nan 0.000 0.439 358 A N 2.920 125.804 122.820 0.106 0.000 2.565 358 A HA 0.239 4.464 4.320 -0.158 0.000 0.237 358 A C 0.212 177.848 177.584 0.086 0.000 1.053 358 A CA -0.146 51.955 52.037 0.107 0.000 0.755 358 A CB -0.115 18.926 19.000 0.068 0.000 0.980 358 A HN 0.440 nan 8.150 nan 0.000 0.506 359 V N -1.373 118.585 119.914 0.075 0.000 3.165 359 V HA 0.900 4.926 4.120 -0.158 0.000 0.309 359 V C 0.332 176.418 176.094 -0.013 0.000 1.267 359 V CA -0.785 61.524 62.300 0.014 0.000 1.067 359 V CB 1.006 32.809 31.823 -0.034 0.000 1.082 359 V HN 1.801 nan 8.190 nan 0.000 0.451 360 A N 0.128 122.923 122.820 -0.042 0.000 2.450 360 A HA 0.379 4.604 4.320 -0.158 0.000 0.255 360 A C 0.779 178.320 177.584 -0.072 0.000 1.096 360 A CA 0.079 52.090 52.037 -0.044 0.000 0.778 360 A CB -0.285 18.689 19.000 -0.044 0.000 1.031 360 A HN 0.923 nan 8.150 nan 0.000 0.494 361 D N 1.634 122.006 120.400 -0.047 0.000 2.271 361 D HA -0.158 4.387 4.640 -0.158 0.000 0.207 361 D C 2.096 178.350 176.300 -0.076 0.000 0.983 361 D CA 2.063 56.031 54.000 -0.052 0.000 0.878 361 D CB -0.045 40.744 40.800 -0.018 0.000 0.920 361 D HN 0.679 nan 8.370 nan 0.000 0.479 362 S N -0.906 114.751 115.700 -0.071 0.000 2.603 362 S HA -0.017 4.358 4.470 -0.158 0.000 0.220 362 S C 0.889 175.426 174.600 -0.105 0.000 0.967 362 S CA -0.133 58.024 58.200 -0.072 0.000 0.920 362 S CB -0.297 62.873 63.200 -0.050 0.000 0.773 362 S HN -0.075 nan 8.310 nan 0.000 0.529 363 T N 5.377 119.841 114.554 -0.151 0.000 2.792 363 T HA 0.209 4.464 4.350 -0.158 0.000 0.286 363 T C -2.581 171.979 174.700 -0.233 0.000 0.970 363 T CA -0.563 61.417 62.100 -0.199 0.000 1.187 363 T CB 0.425 69.131 68.868 -0.271 0.000 0.915 363 T HN 0.271 nan 8.240 nan 0.000 0.529 364 P HA 0.113 nan 4.420 nan 0.000 0.268 364 P C 0.016 177.190 177.300 -0.211 0.000 1.204 364 P CA -0.362 62.648 63.100 -0.149 0.000 0.768 364 P CB 0.363 32.009 31.700 -0.090 0.000 0.842 365 L N 3.661 124.770 121.223 -0.190 0.000 2.540 365 L HA 0.028 4.274 4.340 -0.158 0.000 0.276 365 L C 1.088 177.890 176.870 -0.114 0.000 1.212 365 L CA 0.714 55.434 54.840 -0.200 0.000 0.893 365 L CB -0.183 41.821 42.059 -0.093 0.000 1.138 365 L HN 0.257 nan 8.230 nan 0.000 0.491 366 K N 3.334 123.679 120.400 -0.092 0.000 2.328 366 K HA 0.266 4.491 4.320 -0.158 0.000 0.246 366 K C 0.333 176.925 176.600 -0.013 0.000 0.955 366 K CA -0.859 55.416 56.287 -0.020 0.000 0.817 366 K CB 2.099 34.604 32.500 0.008 0.000 1.208 366 K HN 0.506 nan 8.250 nan 0.000 0.432 367 Q N 1.054 120.855 119.800 0.002 0.000 2.014 367 Q HA -0.261 3.984 4.340 -0.158 0.000 0.207 367 Q C 1.557 177.567 176.000 0.017 0.000 0.993 367 Q CA 2.036 57.828 55.803 -0.018 0.000 0.850 367 Q CB 0.015 28.888 28.738 0.226 0.000 0.916 367 Q HN 0.585 nan 8.270 nan 0.000 0.417 368 E N 0.174 120.455 120.200 0.135 0.000 2.097 368 E HA -0.226 4.030 4.350 -0.158 0.000 0.196 368 E C 1.481 178.119 176.600 0.063 0.000 1.000 368 E CA 1.622 58.108 56.400 0.143 0.000 0.804 368 E CB -0.374 29.394 29.700 0.114 0.000 0.740 368 E HN 0.423 nan 8.360 nan 0.000 0.454 369 W N 0.094 121.317 121.300 -0.129 0.000 2.333 369 W HA -0.236 4.328 4.660 -0.159 0.000 0.316 369 W C 2.320 178.626 176.519 -0.355 0.000 1.215 369 W CA 2.475 59.702 57.345 -0.196 0.000 1.278 369 W CB -0.682 28.657 29.460 -0.202 0.000 1.154 369 W HN 0.108 nan 8.180 nan 0.000 0.486 370 V N -0.093 119.643 119.914 -0.297 0.000 2.343 370 V HA -0.279 3.747 4.120 -0.158 0.000 0.247 370 V C 1.702 177.289 176.094 -0.845 0.000 1.051 370 V CA 2.380 64.180 62.300 -0.834 0.000 1.036 370 V CB -1.038 30.159 31.823 -1.043 0.000 0.654 370 V HN 0.387 nan 8.190 nan 0.000 0.451 371 W N 0.923 122.041 121.300 -0.304 0.000 2.388 371 W HA -0.088 4.477 4.660 -0.159 0.000 0.294 371 W C 3.032 179.413 176.519 -0.231 0.000 1.212 371 W CA 1.740 58.930 57.345 -0.259 0.000 1.271 371 W CB -0.836 28.518 29.460 -0.177 0.000 1.126 371 W HN 0.362 nan 8.180 nan 0.000 0.535 372 T N -0.656 113.848 114.554 -0.083 0.000 2.821 372 T HA -0.267 3.988 4.350 -0.158 0.000 0.267 372 T C 1.819 176.362 174.700 -0.262 0.000 1.046 372 T CA 1.787 63.802 62.100 -0.141 0.000 1.139 372 T CB -0.217 68.578 68.868 -0.122 0.000 0.871 372 T HN 0.042 nan 8.240 nan 0.000 0.454 373 Q N 0.432 119.894 119.800 -0.564 0.000 2.170 373 Q HA 0.011 4.256 4.340 -0.158 0.000 0.203 373 Q C 2.257 178.195 176.000 -0.103 0.000 0.976 373 Q CA 1.388 56.857 55.803 -0.557 0.000 0.858 373 Q CB -0.760 27.200 28.738 -1.296 0.000 0.907 373 Q HN 0.495 nan 8.270 nan 0.000 0.433 374 V N -0.015 119.868 119.914 -0.051 0.000 2.370 374 V HA -0.311 3.714 4.120 -0.158 0.000 0.252 374 V C 2.125 178.377 176.094 0.263 0.000 1.068 374 V CA 1.932 64.370 62.300 0.230 0.000 1.061 374 V CB -1.342 30.571 31.823 0.151 0.000 0.656 374 V HN 0.627 nan 8.190 nan 0.000 0.455 375 G N -0.252 108.646 108.800 0.163 0.000 2.475 375 G HA2 -0.240 3.625 3.960 -0.158 0.000 0.220 375 G HA3 -0.240 3.625 3.960 -0.158 0.000 0.220 375 G C 1.394 176.379 174.900 0.142 0.000 1.125 375 G CA 0.820 46.017 45.100 0.161 0.000 0.755 375 G HN 0.577 nan 8.290 nan 0.000 0.565 376 E N -0.222 120.071 120.200 0.154 0.000 2.204 376 E HA -0.078 4.178 4.350 -0.158 0.000 0.194 376 E C 2.027 178.775 176.600 0.246 0.000 0.989 376 E CA 0.498 57.010 56.400 0.187 0.000 0.824 376 E CB -0.218 29.601 29.700 0.197 0.000 0.756 376 E HN 0.555 nan 8.360 nan 0.000 0.477 377 F N 1.631 121.668 119.950 0.145 0.000 2.262 377 F HA 0.098 4.530 4.527 -0.158 0.000 0.292 377 F C 1.014 176.860 175.800 0.077 0.000 1.081 377 F CA 0.117 58.198 58.000 0.135 0.000 1.355 377 F CB -0.022 39.089 39.000 0.185 0.000 1.069 377 F HN -0.210 nan 8.300 nan 0.000 0.506 378 L N 2.765 123.960 121.223 -0.047 0.000 2.529 378 L HA 0.065 4.310 4.340 -0.158 0.000 0.287 378 L C 0.323 177.077 176.870 -0.192 0.000 1.241 378 L CA 0.304 55.036 54.840 -0.179 0.000 0.857 378 L CB -0.021 42.032 42.059 -0.009 0.000 1.113 378 L HN 0.247 nan 8.230 nan 0.000 0.504 379 R N 0.816 121.182 120.500 -0.224 0.000 2.836 379 R HA 0.464 4.709 4.340 -0.158 0.000 0.269 379 R C -1.004 175.230 176.300 -0.110 0.000 1.010 379 R CA -1.034 54.980 56.100 -0.144 0.000 0.930 379 R CB 1.231 31.435 30.300 -0.159 0.000 1.218 379 R HN 0.458 nan 8.270 nan 0.000 0.473 380 E N 0.066 120.225 120.200 -0.069 0.000 2.529 380 E HA 0.091 4.347 4.350 -0.158 0.000 0.259 380 E C 0.536 177.100 176.600 -0.060 0.000 0.966 380 E CA 1.657 58.024 56.400 -0.054 0.000 0.937 380 E CB 0.416 30.096 29.700 -0.033 0.000 0.923 380 E HN 0.895 nan 8.360 nan 0.000 0.468 381 G N 3.356 112.123 108.800 -0.055 0.000 2.234 381 G HA2 -0.221 3.644 3.960 -0.158 0.000 0.235 381 G HA3 -0.221 3.644 3.960 -0.158 0.000 0.235 381 G C 0.013 174.880 174.900 -0.055 0.000 0.997 381 G CA -0.066 45.006 45.100 -0.047 0.000 0.623 381 G HN 0.575 nan 8.290 nan 0.000 0.514 382 D N 0.304 120.649 120.400 -0.092 0.000 2.419 382 D HA 0.410 4.955 4.640 -0.158 0.000 0.236 382 D C 0.595 176.852 176.300 -0.071 0.000 1.165 382 D CA 0.330 54.269 54.000 -0.101 0.000 0.882 382 D CB 1.525 42.225 40.800 -0.166 0.000 1.201 382 D HN 0.226 nan 8.370 nan 0.000 0.443 383 V N 2.114 122.013 119.914 -0.024 0.000 2.370 383 V HA 0.288 4.313 4.120 -0.158 0.000 0.283 383 V C 0.103 176.199 176.094 0.004 0.000 1.023 383 V CA -0.704 61.619 62.300 0.039 0.000 0.857 383 V CB 1.797 33.675 31.823 0.092 0.000 0.985 383 V HN 0.208 nan 8.190 nan 0.000 0.443 384 V N 6.878 126.766 119.914 -0.044 0.000 2.376 384 V HA 0.495 4.520 4.120 -0.158 0.000 0.287 384 V C -0.235 175.924 176.094 0.109 0.000 1.015 384 V CA -0.287 62.019 62.300 0.009 0.000 0.834 384 V CB 1.494 33.211 31.823 -0.177 0.000 1.001 384 V HN 0.685 nan 8.190 nan 0.000 0.428 385 I N 4.896 125.571 120.570 0.175 0.000 2.362 385 I HA 0.551 4.626 4.170 -0.158 0.000 0.289 385 I C 0.174 176.450 176.117 0.264 0.000 0.994 385 I CA -0.253 61.150 61.300 0.172 0.000 1.158 385 I CB 2.105 40.167 38.000 0.104 0.000 1.315 385 I HN 0.645 nan 8.210 nan 0.000 0.451 386 T N 1.058 115.750 114.554 0.230 0.000 2.841 386 T HA 0.450 4.705 4.350 -0.158 0.000 0.285 386 T C -0.525 174.274 174.700 0.165 0.000 0.991 386 T CA -0.876 61.365 62.100 0.235 0.000 0.966 386 T CB 2.177 71.126 68.868 0.135 0.000 0.962 386 T HN 0.419 nan 8.240 nan 0.000 0.438 387 E N 2.133 122.441 120.200 0.180 0.000 2.366 387 E HA 0.326 4.581 4.350 -0.158 0.000 0.266 387 E C -0.070 176.579 176.600 0.081 0.000 1.051 387 E CA -0.123 56.362 56.400 0.142 0.000 0.884 387 E CB 0.537 30.326 29.700 0.149 0.000 1.006 387 E HN 0.692 nan 8.360 nan 0.000 0.417 388 T N 2.932 117.516 114.554 0.050 0.000 2.819 388 T HA 0.402 4.657 4.350 -0.158 0.000 0.282 388 T C 0.341 175.082 174.700 0.068 0.000 1.013 388 T CA 1.047 63.158 62.100 0.019 0.000 1.159 388 T CB -0.378 68.483 68.868 -0.012 0.000 1.007 388 T HN 0.719 nan 8.240 nan 0.000 0.514 389 G N 2.777 111.648 108.800 0.119 0.000 2.278 389 G HA2 0.050 3.915 3.960 -0.158 0.000 0.265 389 G HA3 0.050 3.915 3.960 -0.158 0.000 0.265 389 G C 0.885 175.938 174.900 0.255 0.000 1.329 389 G CA 0.278 45.483 45.100 0.175 0.000 1.017 389 G HN 0.769 nan 8.290 nan 0.000 0.472 390 T N -1.527 113.174 114.554 0.245 0.000 2.788 390 T HA -0.029 4.226 4.350 -0.158 0.000 0.268 390 T C 2.387 177.184 174.700 0.162 0.000 1.044 390 T CA 2.685 64.941 62.100 0.259 0.000 1.139 390 T CB -0.474 68.552 68.868 0.262 0.000 0.867 390 T HN 0.759 nan 8.240 nan 0.000 0.454 391 S N 1.918 117.716 115.700 0.164 0.000 2.370 391 S HA 0.003 4.378 4.470 -0.158 0.000 0.226 391 S C 2.590 176.985 174.600 -0.342 0.000 1.033 391 S CA 1.139 59.332 58.200 -0.011 0.000 1.011 391 S CB -0.852 62.508 63.200 0.267 0.000 0.852 391 S HN 0.804 nan 8.310 nan 0.000 0.457 392 A N 0.465 123.166 122.820 -0.200 0.000 1.930 392 A HA 0.026 4.251 4.320 -0.158 0.000 0.217 392 A C 1.802 179.064 177.584 -0.535 0.000 1.175 392 A CA 1.168 52.993 52.037 -0.353 0.000 0.627 392 A CB -0.700 18.065 19.000 -0.391 0.000 0.815 392 A HN 0.476 nan 8.150 nan 0.000 0.443 393 F N 0.099 119.902 119.950 -0.244 0.000 2.187 393 F HA 0.086 4.516 4.527 -0.162 0.000 0.295 393 F C 2.640 178.160 175.800 -0.468 0.000 1.091 393 F CA 0.933 58.768 58.000 -0.276 0.000 1.308 393 F CB -0.887 38.018 39.000 -0.158 0.000 1.030 393 F HN 0.265 nan 8.300 nan 0.000 0.487 394 G N -0.080 108.320 108.800 -0.665 0.000 2.408 394 G HA2 -0.247 3.618 3.960 -0.158 0.000 0.217 394 G HA3 -0.247 3.618 3.960 -0.158 0.000 0.217 394 G C 1.653 175.787 174.900 -1.277 0.000 1.150 394 G CA 0.718 44.968 45.100 -1.416 0.000 0.776 394 G HN 0.295 nan 8.290 nan 0.000 0.542 395 I N 1.499 121.350 120.570 -1.199 0.000 2.567 395 I HA -0.108 3.968 4.170 -0.158 0.000 0.257 395 I C 1.898 177.791 176.117 -0.374 0.000 1.184 395 I CA 0.682 61.623 61.300 -0.598 0.000 1.451 395 I CB -0.183 37.604 38.000 -0.355 0.000 1.089 395 I HN 0.014 nan 8.210 nan 0.000 0.441 396 N N 0.322 118.803 118.700 -0.365 0.000 2.443 396 N HA -0.192 4.453 4.740 -0.158 0.000 0.184 396 N C 1.463 176.838 175.510 -0.224 0.000 1.037 396 N CA 0.888 53.774 53.050 -0.274 0.000 0.896 396 N CB -0.121 38.239 38.487 -0.212 0.000 0.959 396 N HN 0.491 nan 8.380 nan 0.000 0.442 397 Q N -0.755 118.935 119.800 -0.183 0.000 2.356 397 Q HA 0.191 4.436 4.340 -0.158 0.000 0.205 397 Q C -0.164 175.810 176.000 -0.044 0.000 0.901 397 Q CA 0.202 55.951 55.803 -0.091 0.000 0.938 397 Q CB 0.510 29.237 28.738 -0.017 0.000 1.081 397 Q HN 0.070 nan 8.270 nan 0.000 0.517 398 T N 1.306 115.816 114.554 -0.074 0.000 2.832 398 T HA 0.147 4.402 4.350 -0.158 0.000 0.296 398 T C -0.332 174.337 174.700 -0.051 0.000 0.968 398 T CA -0.329 61.795 62.100 0.040 0.000 1.107 398 T CB 0.372 69.334 68.868 0.157 0.000 0.916 398 T HN 0.180 nan 8.240 nan 0.000 0.517 399 H N 2.868 121.939 119.070 0.002 0.000 2.819 399 H HA 0.139 4.600 4.556 -0.158 0.000 0.303 399 H C -0.369 175.079 175.328 0.200 0.000 1.058 399 H CA -0.125 55.935 56.048 0.020 0.000 1.471 399 H CB 0.337 30.101 29.762 0.003 0.000 1.480 399 H HN 0.339 nan 8.280 nan 0.000 0.517 400 F N 4.178 124.136 119.950 0.012 0.000 2.404 400 F HA 0.247 4.679 4.527 -0.159 0.000 0.345 400 F C -1.607 174.177 175.800 -0.027 0.000 1.110 400 F CA -3.290 54.699 58.000 -0.019 0.000 1.130 400 F CB 0.667 39.622 39.000 -0.076 0.000 1.129 400 F HN 0.378 nan 8.300 nan 0.000 0.500 401 P HA -0.001 nan 4.420 nan 0.000 0.272 401 P C -0.313 177.010 177.300 0.038 0.000 1.248 401 P CA -0.193 62.944 63.100 0.062 0.000 0.799 401 P CB 0.497 32.202 31.700 0.009 0.000 0.997 402 N N 1.355 120.062 118.700 0.011 0.000 2.416 402 N HA -0.016 4.629 4.740 -0.158 0.000 0.246 402 N C 0.501 176.007 175.510 -0.006 0.000 1.260 402 N CA 0.438 53.487 53.050 -0.002 0.000 0.897 402 N CB -0.835 37.649 38.487 -0.005 0.000 1.110 402 N HN 0.467 nan 8.380 nan 0.000 0.439 403 N N -0.820 117.879 118.700 -0.002 0.000 2.738 403 N HA -0.196 4.449 4.740 -0.158 0.000 0.249 403 N C -1.401 174.104 175.510 -0.008 0.000 1.047 403 N CA 0.702 53.755 53.050 0.004 0.000 0.707 403 N CB -1.209 37.276 38.487 -0.004 0.000 0.937 403 N HN 0.482 nan 8.380 nan 0.000 0.545 404 T N 1.743 116.284 114.554 -0.022 0.000 2.767 404 T HA 0.206 4.461 4.350 -0.158 0.000 0.288 404 T C -0.450 174.220 174.700 -0.050 0.000 0.963 404 T CA -0.282 61.744 62.100 -0.123 0.000 1.019 404 T CB 0.667 69.319 68.868 -0.360 0.000 0.923 404 T HN 0.231 nan 8.240 nan 0.000 0.468 405 Y N 2.906 123.120 120.300 -0.143 0.000 2.454 405 Y HA 0.522 4.978 4.550 -0.158 0.000 0.345 405 Y C 0.586 176.443 175.900 -0.072 0.000 0.970 405 Y CA -0.749 57.306 58.100 -0.075 0.000 1.204 405 Y CB 0.317 38.744 38.460 -0.055 0.000 1.122 405 Y HN 0.757 nan 8.280 nan 0.000 0.514 406 G N 6.668 115.147 108.800 -0.535 0.000 2.377 406 G HA2 0.513 4.379 3.960 -0.158 0.000 0.299 406 G HA3 0.513 4.379 3.960 -0.158 0.000 0.299 406 G C -1.017 173.647 174.900 -0.394 0.000 1.150 406 G CA -0.668 44.272 45.100 -0.266 0.000 0.847 406 G HN 0.695 nan 8.290 nan 0.000 0.501 407 I N 1.359 121.875 120.570 -0.090 0.000 2.410 407 I HA 0.393 4.468 4.170 -0.158 0.000 0.286 407 I C -0.164 176.015 176.117 0.104 0.000 1.009 407 I CA -0.450 60.869 61.300 0.032 0.000 1.111 407 I CB 2.047 40.147 38.000 0.167 0.000 1.262 407 I HN 0.418 nan 8.210 nan 0.000 0.443 408 S N 5.326 121.068 115.700 0.071 0.000 2.706 408 S HA 0.162 4.537 4.470 -0.158 0.000 0.270 408 S C -0.525 174.073 174.600 -0.005 0.000 1.163 408 S CA -0.512 57.721 58.200 0.054 0.000 1.042 408 S CB 1.272 64.465 63.200 -0.013 0.000 1.079 408 S HN 0.688 nan 8.310 nan 0.000 0.474 409 Q N 4.868 124.653 119.800 -0.024 0.000 3.247 409 Q HA 0.229 4.475 4.340 -0.158 0.000 0.326 409 Q C 0.575 176.499 176.000 -0.127 0.000 1.402 409 Q CA -0.165 55.533 55.803 -0.175 0.000 0.994 409 Q CB -0.144 28.279 28.738 -0.525 0.000 1.647 409 Q HN 0.702 nan 8.270 nan 0.000 0.523 410 V N 1.618 121.474 119.914 -0.097 0.000 2.626 410 V HA -0.244 3.781 4.120 -0.158 0.000 0.252 410 V C 1.838 177.880 176.094 -0.086 0.000 1.067 410 V CA 1.361 63.621 62.300 -0.067 0.000 1.081 410 V CB -0.324 31.493 31.823 -0.011 0.000 0.686 410 V HN 0.652 nan 8.190 nan 0.000 0.468 411 L N -1.257 119.871 121.223 -0.158 0.000 2.084 411 L HA -0.060 4.185 4.340 -0.158 0.000 0.202 411 L C 2.275 179.078 176.870 -0.111 0.000 1.074 411 L CA 1.554 56.221 54.840 -0.288 0.000 0.757 411 L CB -0.192 41.645 42.059 -0.370 0.000 0.918 411 L HN 0.501 nan 8.230 nan 0.000 0.444 412 W N 0.999 122.161 121.300 -0.230 0.000 2.443 412 W HA 0.001 4.574 4.660 -0.145 0.000 0.296 412 W C 1.081 177.509 176.519 -0.151 0.000 1.202 412 W CA 1.036 58.276 57.345 -0.175 0.000 1.312 412 W CB -0.003 29.354 29.460 -0.171 0.000 1.120 412 W HN 0.405 nan 8.180 nan 0.000 0.536 413 G N 2.123 110.830 108.800 -0.156 0.000 2.350 413 G HA2 -0.286 3.580 3.960 -0.158 0.000 0.298 413 G HA3 -0.286 3.580 3.960 -0.158 0.000 0.298 413 G C -0.199 174.543 174.900 -0.263 0.000 1.037 413 G CA 0.626 45.605 45.100 -0.203 0.000 1.074 413 G HN 0.298 nan 8.290 nan 0.000 0.511 414 S N -0.018 115.565 115.700 -0.196 0.000 2.410 414 S HA 0.604 4.979 4.470 -0.158 0.000 0.304 414 S C 0.993 175.585 174.600 -0.014 0.000 1.095 414 S CA -0.543 57.598 58.200 -0.097 0.000 1.089 414 S CB -0.007 63.284 63.200 0.152 0.000 0.968 414 S HN 1.150 nan 8.310 nan 0.000 0.480 415 I N 2.853 123.409 120.570 -0.023 0.000 2.692 415 I HA 0.612 4.687 4.170 -0.158 0.000 0.284 415 I C 1.294 177.440 176.117 0.050 0.000 1.159 415 I CA 0.517 61.821 61.300 0.006 0.000 1.423 415 I CB 0.169 38.151 38.000 -0.031 0.000 1.380 415 I HN 0.809 nan 8.210 nan 0.000 0.580 416 G N 4.491 113.315 108.800 0.041 0.000 2.284 416 G HA2 -0.347 3.518 3.960 -0.158 0.000 0.216 416 G HA3 -0.347 3.518 3.960 -0.158 0.000 0.216 416 G C 0.531 175.339 174.900 -0.152 0.000 1.009 416 G CA 0.410 45.545 45.100 0.058 0.000 0.625 416 G HN 0.860 nan 8.290 nan 0.000 0.501 417 F N 3.198 122.752 119.950 -0.660 0.000 2.085 417 F HA -0.183 4.248 4.527 -0.159 0.000 0.299 417 F C 2.836 178.367 175.800 -0.448 0.000 1.096 417 F CA 3.556 60.871 58.000 -1.142 0.000 1.227 417 F CB -0.568 38.001 39.000 -0.718 0.000 0.983 417 F HN 0.453 nan 8.300 nan 0.000 0.482 418 T N -3.107 111.252 114.554 -0.325 0.000 2.915 418 T HA -0.144 4.112 4.350 -0.158 0.000 0.269 418 T C 1.791 176.352 174.700 -0.231 0.000 1.071 418 T CA 1.603 63.504 62.100 -0.331 0.000 1.132 418 T CB -1.154 67.690 68.868 -0.040 0.000 0.878 418 T HN 0.382 nan 8.240 nan 0.000 0.479 419 T N 1.559 116.042 114.554 -0.117 0.000 2.674 419 T HA 0.063 4.318 4.350 -0.158 0.000 0.265 419 T C 2.317 176.986 174.700 -0.051 0.000 1.039 419 T CA 1.307 63.393 62.100 -0.023 0.000 1.150 419 T CB -1.165 67.746 68.868 0.071 0.000 0.864 419 T HN 0.581 nan 8.240 nan 0.000 0.427 420 G N 1.339 110.111 108.800 -0.047 0.000 2.446 420 G HA2 -0.076 3.789 3.960 -0.158 0.000 0.217 420 G HA3 -0.076 3.789 3.960 -0.158 0.000 0.217 420 G C 1.888 176.672 174.900 -0.193 0.000 1.168 420 G CA 0.961 46.034 45.100 -0.046 0.000 0.771 420 G HN 0.593 nan 8.290 nan 0.000 0.551 421 A N 0.214 122.758 122.820 -0.461 0.000 1.940 421 A HA -0.063 4.162 4.320 -0.158 0.000 0.219 421 A C 2.524 179.985 177.584 -0.205 0.000 1.176 421 A CA 2.546 54.292 52.037 -0.485 0.000 0.631 421 A CB -0.989 17.421 19.000 -0.984 0.000 0.814 421 A HN 0.320 nan 8.150 nan 0.000 0.446 422 T N -0.017 114.441 114.554 -0.160 0.000 2.746 422 T HA -0.140 4.115 4.350 -0.158 0.000 0.267 422 T C 1.832 176.516 174.700 -0.027 0.000 1.039 422 T CA 1.484 63.550 62.100 -0.057 0.000 1.142 422 T CB -0.384 68.466 68.868 -0.030 0.000 0.866 422 T HN 0.371 nan 8.240 nan 0.000 0.444 423 L N 1.436 122.645 121.223 -0.023 0.000 1.989 423 L HA 0.049 4.295 4.340 -0.158 0.000 0.211 423 L C 2.591 179.558 176.870 0.161 0.000 1.071 423 L CA 2.230 57.084 54.840 0.023 0.000 0.749 423 L CB -1.206 40.904 42.059 0.086 0.000 0.890 423 L HN 0.276 nan 8.230 nan 0.000 0.431 424 G N -1.126 107.747 108.800 0.121 0.000 2.446 424 G HA2 -0.283 3.582 3.960 -0.158 0.000 0.217 424 G HA3 -0.283 3.582 3.960 -0.158 0.000 0.217 424 G C 1.589 176.684 174.900 0.324 0.000 1.168 424 G CA 0.930 46.179 45.100 0.249 0.000 0.771 424 G HN 0.670 nan 8.290 nan 0.000 0.551 425 A N 1.052 123.944 122.820 0.121 0.000 1.930 425 A HA 0.309 4.534 4.320 -0.158 0.000 0.217 425 A C 2.804 180.426 177.584 0.063 0.000 1.175 425 A CA 2.180 54.257 52.037 0.067 0.000 0.627 425 A CB -0.728 18.300 19.000 0.047 0.000 0.815 425 A HN 0.801 nan 8.150 nan 0.000 0.443 426 A N -1.187 121.660 122.820 0.046 0.000 1.933 426 A HA 0.027 4.252 4.320 -0.158 0.000 0.218 426 A C 1.917 179.503 177.584 0.003 0.000 1.175 426 A CA 1.444 53.471 52.037 -0.016 0.000 0.628 426 A CB -0.694 18.252 19.000 -0.091 0.000 0.814 426 A HN 0.432 nan 8.150 nan 0.000 0.444 427 F N 0.218 120.235 119.950 0.112 0.000 2.102 427 F HA -0.101 4.331 4.527 -0.159 0.000 0.298 427 F C 2.829 178.679 175.800 0.083 0.000 1.105 427 F CA 1.102 59.171 58.000 0.115 0.000 1.239 427 F CB -0.732 38.399 39.000 0.219 0.000 0.991 427 F HN 0.255 nan 8.300 nan 0.000 0.474 428 A N -0.103 122.847 122.820 0.217 0.000 1.902 428 A HA -0.089 4.136 4.320 -0.158 0.000 0.217 428 A C 2.408 179.931 177.584 -0.101 0.000 1.181 428 A CA 1.843 53.761 52.037 -0.198 0.000 0.623 428 A CB -1.389 17.302 19.000 -0.515 0.000 0.818 428 A HN 0.319 nan 8.150 nan 0.000 0.443 429 A N -0.357 122.436 122.820 -0.046 0.000 1.940 429 A HA -0.221 4.004 4.320 -0.158 0.000 0.219 429 A C 2.064 179.640 177.584 -0.013 0.000 1.176 429 A CA 1.877 53.890 52.037 -0.040 0.000 0.631 429 A CB -0.536 18.453 19.000 -0.018 0.000 0.814 429 A HN 0.698 nan 8.150 nan 0.000 0.446 430 E N -0.107 120.105 120.200 0.019 0.000 2.106 430 E HA -0.205 4.050 4.350 -0.158 0.000 0.192 430 E C 1.771 178.392 176.600 0.035 0.000 0.984 430 E CA 1.241 57.660 56.400 0.032 0.000 0.806 430 E CB -0.123 29.611 29.700 0.056 0.000 0.750 430 E HN 0.765 nan 8.360 nan 0.000 0.458 431 E N 0.164 120.386 120.200 0.038 0.000 2.150 431 E HA -0.125 4.130 4.350 -0.158 0.000 0.193 431 E C 2.078 178.671 176.600 -0.011 0.000 0.985 431 E CA 0.893 57.306 56.400 0.021 0.000 0.814 431 E CB 0.059 29.776 29.700 0.028 0.000 0.752 431 E HN 0.380 nan 8.360 nan 0.000 0.466 432 I N 0.372 120.921 120.570 -0.035 0.000 2.277 432 I HA -0.075 4.000 4.170 -0.158 0.000 0.243 432 I C 0.513 176.615 176.117 -0.025 0.000 1.094 432 I CA 0.610 61.884 61.300 -0.044 0.000 1.393 432 I CB 0.441 38.397 38.000 -0.074 0.000 1.078 432 I HN -0.016 nan 8.210 nan 0.000 0.417 433 D N -1.053 119.336 120.400 -0.018 0.000 2.400 433 D HA 0.111 4.656 4.640 -0.158 0.000 0.197 433 D C -2.308 173.990 176.300 -0.003 0.000 1.295 433 D CA -1.198 52.795 54.000 -0.010 0.000 0.878 433 D CB 1.352 42.142 40.800 -0.017 0.000 1.659 433 D HN -0.246 nan 8.370 nan 0.000 0.546 434 P HA -0.102 nan 4.420 nan 0.000 0.222 434 P C 0.848 178.152 177.300 0.006 0.000 1.142 434 P CA 0.876 63.982 63.100 0.010 0.000 0.788 434 P CB 0.348 32.057 31.700 0.015 0.000 0.767 435 K N -0.756 119.645 120.400 0.003 0.000 2.404 435 K HA 0.042 4.267 4.320 -0.158 0.000 0.194 435 K C 0.771 177.371 176.600 0.000 0.000 1.023 435 K CA 0.064 56.352 56.287 0.003 0.000 1.094 435 K CB -0.035 32.465 32.500 -0.001 0.000 0.841 435 K HN 0.231 nan 8.250 nan 0.000 0.523 436 K N 2.193 122.590 120.400 -0.004 0.000 2.349 436 K HA 0.078 4.303 4.320 -0.158 0.000 0.288 436 K C -0.400 176.207 176.600 0.012 0.000 1.058 436 K CA -0.154 56.127 56.287 -0.010 0.000 0.953 436 K CB 0.532 33.020 32.500 -0.019 0.000 0.997 436 K HN -0.056 nan 8.250 nan 0.000 0.477 437 R N 2.107 122.616 120.500 0.015 0.000 2.539 437 R HA 0.233 4.479 4.340 -0.158 0.000 0.275 437 R C -0.587 175.756 176.300 0.072 0.000 1.077 437 R CA -0.669 55.478 56.100 0.079 0.000 1.097 437 R CB 1.130 31.463 30.300 0.056 0.000 1.018 437 R HN 0.275 nan 8.270 nan 0.000 0.483 438 V N 4.884 124.882 119.914 0.140 0.000 2.407 438 V HA 0.379 4.404 4.120 -0.158 0.000 0.291 438 V C -0.200 176.007 176.094 0.189 0.000 1.018 438 V CA -0.530 61.839 62.300 0.115 0.000 0.842 438 V CB 1.361 33.226 31.823 0.070 0.000 0.996 438 V HN 0.595 nan 8.190 nan 0.000 0.426 439 I N 6.090 126.743 120.570 0.138 0.000 2.418 439 I HA 0.470 4.545 4.170 -0.158 0.000 0.287 439 I C -0.858 175.286 176.117 0.045 0.000 1.008 439 I CA -0.649 60.741 61.300 0.149 0.000 1.104 439 I CB 1.892 39.960 38.000 0.114 0.000 1.264 439 I HN 0.420 nan 8.210 nan 0.000 0.438 440 L N 7.413 128.643 121.223 0.012 0.000 2.322 440 L HA 0.622 4.867 4.340 -0.158 0.000 0.281 440 L C -1.584 175.175 176.870 -0.186 0.000 1.014 440 L CA 0.045 54.881 54.840 -0.007 0.000 0.815 440 L CB 1.152 43.249 42.059 0.064 0.000 1.247 440 L HN 0.265 nan 8.230 nan 0.000 0.421 441 F N 6.646 126.785 119.950 0.314 0.000 2.382 441 F HA 0.567 4.998 4.527 -0.160 0.000 0.361 441 F C -0.103 175.861 175.800 0.275 0.000 1.109 441 F CA -0.398 57.816 58.000 0.357 0.000 1.031 441 F CB 1.308 40.581 39.000 0.455 0.000 1.234 441 F HN 0.342 nan 8.300 nan 0.000 0.445 442 I N 1.976 122.760 120.570 0.356 0.000 2.582 442 I HA 0.700 4.776 4.170 -0.158 0.000 0.292 442 I C 0.189 176.441 176.117 0.224 0.000 1.066 442 I CA -0.545 60.901 61.300 0.244 0.000 1.053 442 I CB 1.578 39.675 38.000 0.162 0.000 1.241 442 I HN 0.614 nan 8.210 nan 0.000 0.421 443 G N 3.994 112.915 108.800 0.202 0.000 2.527 443 G HA2 0.065 3.930 3.960 -0.158 0.000 0.248 443 G HA3 0.065 3.930 3.960 -0.158 0.000 0.248 443 G C 0.701 175.666 174.900 0.108 0.000 1.231 443 G CA 0.141 45.345 45.100 0.174 0.000 0.838 443 G HN 0.829 nan 8.290 nan 0.000 0.570 444 D N 0.754 121.193 120.400 0.066 0.000 2.190 444 D HA -0.132 4.413 4.640 -0.158 0.000 0.200 444 D C 2.096 178.414 176.300 0.030 0.000 0.992 444 D CA 1.604 55.614 54.000 0.018 0.000 0.854 444 D CB -0.814 40.019 40.800 0.056 0.000 0.936 444 D HN 0.461 nan 8.370 nan 0.000 0.462 445 G N 0.091 108.971 108.800 0.134 0.000 2.404 445 G HA2 -0.200 3.665 3.960 -0.158 0.000 0.214 445 G HA3 -0.200 3.665 3.960 -0.158 0.000 0.214 445 G C 1.841 176.866 174.900 0.208 0.000 1.189 445 G CA 0.969 46.238 45.100 0.282 0.000 0.789 445 G HN 0.363 nan 8.290 nan 0.000 0.533 446 S N 0.477 116.268 115.700 0.151 0.000 2.399 446 S HA -0.111 4.265 4.470 -0.158 0.000 0.231 446 S C 2.149 176.817 174.600 0.114 0.000 1.022 446 S CA 1.039 59.303 58.200 0.107 0.000 0.983 446 S CB -0.258 62.998 63.200 0.093 0.000 0.803 446 S HN 0.239 nan 8.310 nan 0.000 0.480 447 L N 2.178 123.466 121.223 0.108 0.000 2.079 447 L HA -0.139 4.106 4.340 -0.158 0.000 0.210 447 L C 2.221 179.204 176.870 0.188 0.000 1.081 447 L CA 1.704 56.634 54.840 0.149 0.000 0.752 447 L CB -0.698 41.453 42.059 0.154 0.000 0.896 447 L HN 0.290 nan 8.230 nan 0.000 0.433 448 Q N -1.029 118.788 119.800 0.029 0.000 2.181 448 Q HA -0.216 4.029 4.340 -0.158 0.000 0.205 448 Q C 2.105 178.267 176.000 0.270 0.000 0.980 448 Q CA 1.460 57.264 55.803 0.002 0.000 0.862 448 Q CB -0.288 28.251 28.738 -0.332 0.000 0.905 448 Q HN 0.430 nan 8.270 nan 0.000 0.429 449 L N -0.080 121.267 121.223 0.208 0.000 2.217 449 L HA -0.080 4.165 4.340 -0.158 0.000 0.211 449 L C 1.816 178.835 176.870 0.248 0.000 1.107 449 L CA 1.707 56.680 54.840 0.222 0.000 0.783 449 L CB -0.129 42.047 42.059 0.195 0.000 0.919 449 L HN 0.300 nan 8.230 nan 0.000 0.442 450 T N -6.742 107.966 114.554 0.255 0.000 3.475 450 T HA 0.120 4.375 4.350 -0.158 0.000 0.310 450 T C 1.163 175.999 174.700 0.227 0.000 0.963 450 T CA 0.252 62.496 62.100 0.239 0.000 0.985 450 T CB -0.388 68.638 68.868 0.264 0.000 1.198 450 T HN -0.129 nan 8.240 nan 0.000 0.508 451 V N 2.532 122.633 119.914 0.311 0.000 2.469 451 V HA -0.223 3.802 4.120 -0.158 0.000 0.251 451 V C 2.689 178.947 176.094 0.274 0.000 1.064 451 V CA 2.568 65.097 62.300 0.383 0.000 1.066 451 V CB -0.357 31.838 31.823 0.621 0.000 0.667 451 V HN 0.749 nan 8.190 nan 0.000 0.461 452 Q N -0.634 119.233 119.800 0.112 0.000 2.437 452 Q HA -0.227 4.018 4.340 -0.158 0.000 0.210 452 Q C 1.709 177.558 176.000 -0.252 0.000 0.972 452 Q CA 1.690 57.343 55.803 -0.249 0.000 0.903 452 Q CB -0.466 28.149 28.738 -0.206 0.000 0.967 452 Q HN 0.625 nan 8.270 nan 0.000 0.486 453 E N 1.150 121.328 120.200 -0.037 0.000 2.418 453 E HA 0.048 4.303 4.350 -0.158 0.000 0.197 453 E C 1.711 178.310 176.600 -0.002 0.000 1.026 453 E CA 0.257 56.650 56.400 -0.012 0.000 0.862 453 E CB -0.316 29.411 29.700 0.045 0.000 0.799 453 E HN 0.472 nan 8.360 nan 0.000 0.518 454 I N -0.246 120.343 120.570 0.032 0.000 2.248 454 I HA -0.337 3.738 4.170 -0.158 0.000 0.248 454 I C 2.371 178.496 176.117 0.014 0.000 1.107 454 I CA 1.309 62.662 61.300 0.088 0.000 1.373 454 I CB -0.400 37.767 38.000 0.278 0.000 1.055 454 I HN 0.140 nan 8.210 nan 0.000 0.418 455 S N 0.375 115.946 115.700 -0.215 0.000 2.365 455 S HA -0.232 4.143 4.470 -0.158 0.000 0.225 455 S C 2.044 176.614 174.600 -0.049 0.000 1.039 455 S CA 2.435 60.504 58.200 -0.219 0.000 1.033 455 S CB -0.431 62.483 63.200 -0.476 0.000 0.887 455 S HN 0.481 nan 8.310 nan 0.000 0.447 456 T N 2.320 116.871 114.554 -0.006 0.000 2.915 456 T HA 0.032 4.287 4.350 -0.158 0.000 0.269 456 T C 1.811 176.605 174.700 0.157 0.000 1.071 456 T CA 1.499 63.675 62.100 0.126 0.000 1.132 456 T CB -0.295 68.673 68.868 0.167 0.000 0.878 456 T HN 0.449 nan 8.240 nan 0.000 0.479 457 M N 0.606 120.238 119.600 0.054 0.000 2.067 457 M HA 0.021 4.406 4.480 -0.158 0.000 0.260 457 M C 2.244 178.558 176.300 0.024 0.000 1.069 457 M CA 1.727 57.024 55.300 -0.006 0.000 1.117 457 M CB -0.720 31.867 32.600 -0.021 0.000 1.334 457 M HN 0.162 nan 8.290 nan 0.000 0.407 458 I N -0.347 120.239 120.570 0.028 0.000 2.151 458 I HA -0.331 3.745 4.170 -0.158 0.000 0.243 458 I C 2.790 178.912 176.117 0.008 0.000 1.080 458 I CA 1.376 62.688 61.300 0.020 0.000 1.339 458 I CB -0.653 37.363 38.000 0.027 0.000 1.039 458 I HN 0.330 nan 8.210 nan 0.000 0.409 459 R N 0.208 120.712 120.500 0.007 0.000 2.117 459 R HA -0.210 4.035 4.340 -0.158 0.000 0.243 459 R C 1.552 177.724 176.300 -0.213 0.000 1.143 459 R CA 1.918 57.961 56.100 -0.094 0.000 0.968 459 R CB -0.220 30.037 30.300 -0.072 0.000 0.863 459 R HN 0.420 nan 8.270 nan 0.000 0.444 460 W N -0.351 120.947 121.300 -0.004 0.000 3.316 460 W HA 0.263 4.828 4.660 -0.159 0.000 0.327 460 W C 0.881 177.376 176.519 -0.040 0.000 1.232 460 W CA 0.436 57.784 57.345 0.006 0.000 1.805 460 W CB 0.479 29.946 29.460 0.012 0.000 1.090 460 W HN 0.307 nan 8.180 nan 0.000 0.654 461 G N 1.647 110.495 108.800 0.080 0.000 2.305 461 G HA2 -0.324 3.541 3.960 -0.158 0.000 0.287 461 G HA3 -0.324 3.541 3.960 -0.158 0.000 0.287 461 G C 0.019 174.933 174.900 0.023 0.000 1.036 461 G CA -0.065 45.059 45.100 0.041 0.000 0.887 461 G HN 0.211 nan 8.290 nan 0.000 0.505 462 L N -1.256 119.960 121.223 -0.012 0.000 2.418 462 L HA 0.491 4.737 4.340 -0.158 0.000 0.265 462 L C 1.132 177.958 176.870 -0.073 0.000 1.143 462 L CA -0.321 54.473 54.840 -0.077 0.000 0.809 462 L CB 0.997 42.939 42.059 -0.196 0.000 1.124 462 L HN 0.115 nan 8.230 nan 0.000 0.456 463 K N 1.682 122.030 120.400 -0.087 0.000 3.084 463 K HA 0.271 4.496 4.320 -0.158 0.000 0.210 463 K C -2.470 174.025 176.600 -0.176 0.000 1.137 463 K CA -1.276 54.933 56.287 -0.131 0.000 1.010 463 K CB 0.374 32.801 32.500 -0.122 0.000 0.806 463 K HN 0.333 nan 8.250 nan 0.000 0.460 464 P HA -0.035 nan 4.420 nan 0.000 0.272 464 P C -0.813 176.402 177.300 -0.142 0.000 1.230 464 P CA -0.045 63.027 63.100 -0.046 0.000 0.788 464 P CB 0.476 32.171 31.700 -0.009 0.000 0.949 465 Y N 0.908 121.180 120.300 -0.046 0.000 2.350 465 Y HA 0.291 4.745 4.550 -0.159 0.000 0.340 465 Y C 0.668 176.512 175.900 -0.093 0.000 1.006 465 Y CA -0.204 57.832 58.100 -0.108 0.000 1.166 465 Y CB 0.362 38.836 38.460 0.024 0.000 1.168 465 Y HN 0.051 nan 8.280 nan 0.000 0.502 466 L N 5.565 126.744 121.223 -0.073 0.000 2.297 466 L HA 0.390 4.635 4.340 -0.158 0.000 0.277 466 L C -1.085 175.728 176.870 -0.096 0.000 1.040 466 L CA -0.452 54.375 54.840 -0.023 0.000 0.867 466 L CB -0.044 42.015 42.059 -0.001 0.000 1.244 466 L HN 0.455 nan 8.230 nan 0.000 0.433 467 F N 2.392 122.301 119.950 -0.067 0.000 2.444 467 F HA 0.250 4.681 4.527 -0.159 0.000 0.360 467 F C 0.463 176.313 175.800 0.084 0.000 1.106 467 F CA -0.457 57.547 58.000 0.006 0.000 1.170 467 F CB 0.982 39.962 39.000 -0.033 0.000 1.113 467 F HN 0.054 nan 8.300 nan 0.000 0.521 468 V N 5.713 125.736 119.914 0.182 0.000 2.333 468 V HA 0.211 4.236 4.120 -0.158 0.000 0.274 468 V C 0.171 176.338 176.094 0.122 0.000 1.028 468 V CA -0.772 61.575 62.300 0.078 0.000 0.851 468 V CB 1.067 32.793 31.823 -0.163 0.000 1.000 468 V HN 0.485 nan 8.190 nan 0.000 0.456 469 L N 4.808 126.146 121.223 0.191 0.000 2.363 469 L HA 0.337 4.582 4.340 -0.158 0.000 0.286 469 L C 0.511 177.453 176.870 0.120 0.000 1.106 469 L CA -0.041 54.917 54.840 0.198 0.000 0.859 469 L CB -0.010 42.211 42.059 0.271 0.000 1.223 469 L HN 0.565 nan 8.230 nan 0.000 0.446 470 N N 3.925 122.685 118.700 0.099 0.000 2.415 470 N HA 0.049 4.695 4.740 -0.158 0.000 0.246 470 N C 0.078 175.651 175.510 0.105 0.000 1.078 470 N CA -0.252 52.859 53.050 0.102 0.000 0.942 470 N CB 0.606 39.178 38.487 0.141 0.000 1.140 470 N HN 0.554 nan 8.380 nan 0.000 0.501 471 N N 1.823 120.582 118.700 0.098 0.000 2.291 471 N HA 0.112 4.757 4.740 -0.158 0.000 0.244 471 N C -0.574 174.970 175.510 0.057 0.000 1.216 471 N CA -0.463 52.637 53.050 0.082 0.000 0.879 471 N CB 0.149 38.695 38.487 0.099 0.000 1.167 471 N HN 0.351 nan 8.380 nan 0.000 0.515 472 D N -0.789 119.640 120.400 0.048 0.000 2.716 472 D HA -0.062 4.483 4.640 -0.158 0.000 0.239 472 D C 0.456 176.733 176.300 -0.038 0.000 1.125 472 D CA 1.808 55.812 54.000 0.007 0.000 0.681 472 D CB -1.209 39.594 40.800 0.005 0.000 1.070 472 D HN 0.867 nan 8.370 nan 0.000 0.432 473 G N -0.786 107.988 108.800 -0.044 0.000 2.270 473 G HA2 0.074 3.939 3.960 -0.158 0.000 0.268 473 G HA3 0.074 3.939 3.960 -0.158 0.000 0.268 473 G C -1.330 173.599 174.900 0.049 0.000 1.312 473 G CA -0.458 44.556 45.100 -0.143 0.000 1.050 473 G HN 0.164 nan 8.290 nan 0.000 0.474 474 Y N 2.174 122.500 120.300 0.043 0.000 2.821 474 Y HA 0.468 4.914 4.550 -0.174 0.000 0.331 474 Y C 2.139 178.081 175.900 0.069 0.000 1.251 474 Y CA -0.092 58.046 58.100 0.064 0.000 1.494 474 Y CB 0.053 38.560 38.460 0.080 0.000 1.493 474 Y HN 0.489 nan 8.280 nan 0.000 0.496 475 T N 1.674 116.357 114.554 0.215 0.000 2.708 475 T HA -0.201 4.054 4.350 -0.158 0.000 0.266 475 T C 2.210 176.989 174.700 0.132 0.000 1.037 475 T CA 1.324 63.511 62.100 0.145 0.000 1.146 475 T CB -0.147 68.800 68.868 0.131 0.000 0.865 475 T HN 0.657 nan 8.240 nan 0.000 0.435 476 I N 0.659 121.314 120.570 0.142 0.000 2.194 476 I HA -0.263 3.812 4.170 -0.158 0.000 0.246 476 I C 2.514 178.689 176.117 0.098 0.000 1.093 476 I CA 1.704 63.069 61.300 0.109 0.000 1.355 476 I CB -0.042 38.040 38.000 0.138 0.000 1.046 476 I HN 0.209 nan 8.210 nan 0.000 0.413 477 E N 0.823 121.103 120.200 0.133 0.000 2.046 477 E HA -0.189 4.066 4.350 -0.158 0.000 0.190 477 E C 2.241 178.939 176.600 0.164 0.000 0.982 477 E CA 1.209 57.700 56.400 0.152 0.000 0.800 477 E CB -0.088 29.737 29.700 0.208 0.000 0.756 477 E HN 0.316 nan 8.360 nan 0.000 0.449 478 R N -0.060 120.531 120.500 0.151 0.000 2.134 478 R HA -0.195 4.050 4.340 -0.158 0.000 0.248 478 R C 2.442 178.779 176.300 0.061 0.000 1.143 478 R CA 1.687 57.841 56.100 0.091 0.000 0.957 478 R CB -0.670 29.669 30.300 0.064 0.000 0.867 478 R HN 0.248 nan 8.270 nan 0.000 0.441 479 L N 0.048 121.306 121.223 0.058 0.000 2.191 479 L HA -0.160 4.085 4.340 -0.158 0.000 0.212 479 L C 2.212 179.105 176.870 0.038 0.000 1.103 479 L CA 1.009 55.869 54.840 0.033 0.000 0.769 479 L CB -0.200 41.870 42.059 0.017 0.000 0.908 479 L HN 0.211 nan 8.230 nan 0.000 0.438 480 I N -2.290 118.321 120.570 0.068 0.000 2.385 480 I HA -0.073 4.003 4.170 -0.158 0.000 0.244 480 I C 0.629 176.845 176.117 0.164 0.000 1.089 480 I CA 0.532 61.883 61.300 0.086 0.000 1.410 480 I CB 0.289 38.335 38.000 0.077 0.000 1.117 480 I HN 0.188 nan 8.210 nan 0.000 0.429 481 H N -0.938 118.174 119.070 0.069 0.000 3.123 481 H HA 0.445 4.903 4.556 -0.162 0.000 0.346 481 H C -0.144 175.272 175.328 0.147 0.000 1.138 481 H CA -0.243 55.861 56.048 0.093 0.000 1.273 481 H CB 1.437 31.253 29.762 0.091 0.000 1.926 481 H HN 0.190 nan 8.280 nan 0.000 0.524 482 G N 3.568 112.205 108.800 -0.271 0.000 2.341 482 G HA2 -0.287 3.578 3.960 -0.158 0.000 0.278 482 G HA3 -0.287 3.578 3.960 -0.158 0.000 0.278 482 G C 0.889 175.720 174.900 -0.116 0.000 1.111 482 G CA 0.640 45.646 45.100 -0.158 0.000 0.982 482 G HN 0.829 nan 8.290 nan 0.000 0.502 483 E N -0.312 119.828 120.200 -0.100 0.000 2.136 483 E HA -0.243 4.012 4.350 -0.158 0.000 0.202 483 E C 2.199 178.750 176.600 -0.082 0.000 1.019 483 E CA 2.201 58.564 56.400 -0.061 0.000 0.819 483 E CB -0.030 29.638 29.700 -0.054 0.000 0.739 483 E HN 0.915 nan 8.360 nan 0.000 0.458 484 T N -2.531 111.952 114.554 -0.117 0.000 3.228 484 T HA 0.576 4.831 4.350 -0.158 0.000 0.278 484 T C 0.058 174.646 174.700 -0.188 0.000 1.014 484 T CA -0.045 61.982 62.100 -0.123 0.000 0.904 484 T CB 0.748 69.563 68.868 -0.089 0.000 1.110 484 T HN 0.293 nan 8.240 nan 0.000 0.541 485 A N 1.797 124.433 122.820 -0.306 0.000 2.511 485 A HA 0.293 4.518 4.320 -0.158 0.000 0.242 485 A C 1.691 178.974 177.584 -0.502 0.000 1.069 485 A CA -0.368 51.346 52.037 -0.539 0.000 0.763 485 A CB 0.336 18.611 19.000 -1.208 0.000 1.001 485 A HN 0.405 nan 8.150 nan 0.000 0.498 486 Q N 1.876 121.464 119.800 -0.353 0.000 2.234 486 Q HA -0.235 4.010 4.340 -0.158 0.000 0.206 486 Q C 1.340 177.256 176.000 -0.140 0.000 0.980 486 Q CA 2.646 58.334 55.803 -0.191 0.000 0.869 486 Q CB -0.317 28.373 28.738 -0.081 0.000 0.912 486 Q HN 1.028 nan 8.270 nan 0.000 0.436 487 Y N -1.166 119.156 120.300 0.037 0.000 2.509 487 Y HA 0.146 4.710 4.550 0.025 0.000 0.293 487 Y C 1.260 177.219 175.900 0.098 0.000 1.133 487 Y CA 0.693 58.836 58.100 0.071 0.000 1.283 487 Y CB -0.674 37.846 38.460 0.100 0.000 1.001 487 Y HN 0.030 nan 8.280 nan 0.000 0.555 488 N N -0.280 118.424 118.700 0.007 0.000 2.398 488 N HA 0.059 4.705 4.740 -0.158 0.000 0.188 488 N C -0.390 174.990 175.510 -0.217 0.000 1.122 488 N CA 0.163 53.267 53.050 0.089 0.000 0.866 488 N CB -0.152 38.386 38.487 0.084 0.000 0.970 488 N HN 0.260 nan 8.380 nan 0.000 0.462 489 C N 1.081 120.242 119.300 -0.232 0.000 2.382 489 C HA 0.640 5.005 4.460 -0.158 0.000 0.363 489 C C 0.721 175.513 174.990 -0.330 0.000 1.213 489 C CA -0.942 57.929 59.018 -0.246 0.000 2.363 489 C CB 0.269 27.920 27.740 -0.149 0.000 2.397 489 C HN 0.317 nan 8.230 nan 0.000 0.573 490 I N -0.115 120.282 120.570 -0.288 0.000 2.969 490 I HA 0.508 4.583 4.170 -0.158 0.000 0.307 490 I C -0.799 175.223 176.117 -0.159 0.000 1.149 490 I CA -0.653 60.479 61.300 -0.279 0.000 1.008 490 I CB 1.467 39.232 38.000 -0.391 0.000 1.232 490 I HN 0.411 nan 8.210 nan 0.000 0.435 491 Q N 3.559 123.296 119.800 -0.105 0.000 2.263 491 Q HA 0.152 4.397 4.340 -0.158 0.000 0.289 491 Q C -0.922 175.043 176.000 -0.060 0.000 1.061 491 Q CA 0.838 56.640 55.803 -0.001 0.000 0.927 491 Q CB 0.078 28.909 28.738 0.156 0.000 1.154 491 Q HN 0.736 nan 8.270 nan 0.000 0.378 492 N N 4.195 122.909 118.700 0.022 0.000 2.470 492 N HA 0.158 4.803 4.740 -0.158 0.000 0.268 492 N C -1.043 174.578 175.510 0.185 0.000 1.136 492 N CA -0.370 52.694 53.050 0.023 0.000 0.961 492 N CB 0.538 39.040 38.487 0.025 0.000 1.067 492 N HN 0.442 nan 8.380 nan 0.000 0.468 493 W N 0.593 121.771 121.300 -0.202 0.000 2.578 493 W HA 0.294 4.862 4.660 -0.154 0.000 0.353 493 W C 0.154 176.397 176.519 -0.459 0.000 1.088 493 W CA -0.760 56.402 57.345 -0.306 0.000 1.235 493 W CB 0.466 29.738 29.460 -0.314 0.000 1.362 493 W HN 0.269 nan 8.180 nan 0.000 0.592 494 Q N 2.101 121.848 119.800 -0.088 0.000 2.681 494 Q HA 0.070 4.315 4.340 -0.158 0.000 0.222 494 Q C 0.739 176.681 176.000 -0.095 0.000 1.258 494 Q CA -0.024 55.715 55.803 -0.106 0.000 1.014 494 Q CB -0.146 28.550 28.738 -0.070 0.000 1.384 494 Q HN 0.625 nan 8.270 nan 0.000 0.570 495 H N 0.691 119.835 119.070 0.123 0.000 2.422 495 H HA -0.128 4.332 4.556 -0.160 0.000 0.298 495 H C 1.638 176.989 175.328 0.038 0.000 1.098 495 H CA 1.182 57.294 56.048 0.107 0.000 1.315 495 H CB 0.257 30.096 29.762 0.127 0.000 1.382 495 H HN 0.360 nan 8.280 nan 0.000 0.523 496 L N 0.570 121.870 121.223 0.129 0.000 2.275 496 L HA -0.124 4.121 4.340 -0.158 0.000 0.215 496 L C 1.574 178.457 176.870 0.020 0.000 1.119 496 L CA 0.856 55.746 54.840 0.085 0.000 0.790 496 L CB -0.130 41.978 42.059 0.082 0.000 0.919 496 L HN 0.361 nan 8.230 nan 0.000 0.443 497 E N -0.006 120.173 120.200 -0.035 0.000 2.474 497 E HA 0.029 4.284 4.350 -0.158 0.000 0.194 497 E C 2.247 178.703 176.600 -0.240 0.000 1.041 497 E CA 0.197 56.526 56.400 -0.118 0.000 0.874 497 E CB 0.201 29.831 29.700 -0.117 0.000 0.914 497 E HN 0.505 nan 8.360 nan 0.000 0.498 498 L N 0.338 121.425 121.223 -0.227 0.000 1.989 498 L HA -0.204 4.042 4.340 -0.158 0.000 0.211 498 L C 2.457 179.057 176.870 -0.450 0.000 1.071 498 L CA 1.191 55.794 54.840 -0.395 0.000 0.749 498 L CB -0.588 41.377 42.059 -0.157 0.000 0.890 498 L HN 0.142 nan 8.230 nan 0.000 0.431 499 L N -0.246 120.782 121.223 -0.325 0.000 1.971 499 L HA -0.186 4.059 4.340 -0.158 0.000 0.215 499 L C -0.124 176.433 176.870 -0.521 0.000 1.072 499 L CA 1.692 56.280 54.840 -0.420 0.000 0.758 499 L CB -2.086 39.614 42.059 -0.598 0.000 0.889 499 L HN 0.255 nan 8.230 nan 0.000 0.433 500 P HA -0.123 nan 4.420 nan 0.000 0.217 500 P C 1.530 178.701 177.300 -0.215 0.000 1.150 500 P CA 1.508 64.390 63.100 -0.363 0.000 0.832 500 P CB -0.204 31.379 31.700 -0.196 0.000 0.787 501 T N -0.306 114.080 114.554 -0.281 0.000 2.759 501 T HA -0.107 4.148 4.350 -0.158 0.000 0.269 501 T C 1.005 175.623 174.700 -0.137 0.000 1.042 501 T CA 1.172 63.110 62.100 -0.269 0.000 1.140 501 T CB -0.677 67.930 68.868 -0.436 0.000 0.864 501 T HN -0.002 nan 8.240 nan 0.000 0.455 502 F N 0.744 120.626 119.950 -0.113 0.000 2.731 502 F HA 0.429 4.860 4.527 -0.160 0.000 0.304 502 F C 1.850 177.602 175.800 -0.079 0.000 1.133 502 F CA -0.775 57.175 58.000 -0.083 0.000 1.380 502 F CB -0.734 38.224 39.000 -0.070 0.000 1.079 502 F HN 0.289 nan 8.300 nan 0.000 0.550 503 G N -0.054 108.781 108.800 0.059 0.000 2.144 503 G HA2 -0.072 3.793 3.960 -0.158 0.000 0.218 503 G HA3 -0.072 3.793 3.960 -0.158 0.000 0.218 503 G C 0.384 175.284 174.900 0.000 0.000 0.988 503 G CA -0.202 44.912 45.100 0.022 0.000 0.659 503 G HN 0.626 nan 8.290 nan 0.000 0.522 504 A N -0.155 122.632 122.820 -0.055 0.000 2.492 504 A HA 0.651 4.876 4.320 -0.158 0.000 0.254 504 A C 1.352 178.991 177.584 0.092 0.000 1.091 504 A CA 0.824 52.837 52.037 -0.041 0.000 0.768 504 A CB 0.488 19.354 19.000 -0.224 0.000 1.028 504 A HN 0.161 nan 8.150 nan 0.000 0.498 505 K N 0.916 121.404 120.400 0.148 0.000 2.287 505 K HA 0.083 4.308 4.320 -0.158 0.000 0.199 505 K C -0.262 176.453 176.600 0.191 0.000 1.061 505 K CA 0.758 57.142 56.287 0.162 0.000 0.976 505 K CB 0.170 32.711 32.500 0.069 0.000 0.898 505 K HN 0.778 nan 8.250 nan 0.000 0.492 506 D N 0.484 120.988 120.400 0.173 0.000 2.454 506 D HA 0.238 4.783 4.640 -0.158 0.000 0.247 506 D C -1.195 175.190 176.300 0.141 0.000 1.129 506 D CA -0.646 53.403 54.000 0.081 0.000 0.877 506 D CB 0.155 40.971 40.800 0.028 0.000 1.082 506 D HN 0.053 nan 8.370 nan 0.000 0.537 507 Y N -0.329 119.946 120.300 -0.041 0.000 2.677 507 Y HA 0.633 5.089 4.550 -0.157 0.000 0.334 507 Y C -1.471 174.401 175.900 -0.047 0.000 1.196 507 Y CA -1.133 56.935 58.100 -0.054 0.000 1.059 507 Y CB 0.919 39.354 38.460 -0.042 0.000 1.315 507 Y HN 0.065 nan 8.280 nan 0.000 0.455 508 E N 1.194 121.382 120.200 -0.020 0.000 2.256 508 E HA 0.826 5.081 4.350 -0.158 0.000 0.267 508 E C -1.507 175.189 176.600 0.161 0.000 0.892 508 E CA -1.410 54.952 56.400 -0.063 0.000 0.775 508 E CB 2.372 32.049 29.700 -0.038 0.000 1.207 508 E HN 0.864 nan 8.360 nan 0.000 0.420 509 A N 1.831 124.737 122.820 0.144 0.000 2.385 509 A HA 0.618 4.843 4.320 -0.158 0.000 0.290 509 A C -0.908 176.714 177.584 0.064 0.000 1.094 509 A CA -0.666 51.457 52.037 0.143 0.000 0.729 509 A CB 0.703 19.838 19.000 0.226 0.000 1.194 509 A HN 0.394 nan 8.150 nan 0.000 0.442 510 V N -0.072 119.856 119.914 0.022 0.000 2.962 510 V HA 0.834 4.859 4.120 -0.158 0.000 0.313 510 V C -0.397 175.696 176.094 -0.002 0.000 1.099 510 V CA -1.062 61.234 62.300 -0.007 0.000 0.971 510 V CB 1.796 33.586 31.823 -0.054 0.000 1.028 510 V HN 1.015 nan 8.190 nan 0.000 0.430 511 R N 2.183 122.688 120.500 0.009 0.000 2.445 511 R HA 0.827 5.073 4.340 -0.158 0.000 0.308 511 R C -1.163 175.153 176.300 0.028 0.000 0.961 511 R CA -0.474 55.648 56.100 0.036 0.000 0.862 511 R CB 2.015 32.347 30.300 0.054 0.000 1.144 511 R HN 1.180 nan 8.270 nan 0.000 0.447 512 V N 1.253 121.206 119.914 0.064 0.000 2.540 512 V HA 0.526 4.552 4.120 -0.158 0.000 0.302 512 V C -0.284 175.880 176.094 0.117 0.000 1.035 512 V CA -0.433 61.920 62.300 0.089 0.000 0.873 512 V CB 1.984 33.885 31.823 0.130 0.000 0.992 512 V HN 0.839 nan 8.190 nan 0.000 0.428 513 S N 2.214 117.958 115.700 0.074 0.000 2.589 513 S HA 0.242 4.617 4.470 -0.158 0.000 0.235 513 S C 0.791 175.390 174.600 -0.002 0.000 1.051 513 S CA 0.516 58.742 58.200 0.043 0.000 0.978 513 S CB 0.573 63.786 63.200 0.022 0.000 0.929 513 S HN 1.142 nan 8.310 nan 0.000 0.523 514 T N -1.653 112.896 114.554 -0.009 0.000 2.907 514 T HA 0.439 4.694 4.350 -0.158 0.000 0.290 514 T C 0.926 175.551 174.700 -0.125 0.000 1.066 514 T CA -0.333 61.709 62.100 -0.095 0.000 1.012 514 T CB 1.188 70.005 68.868 -0.084 0.000 1.184 514 T HN -0.213 nan 8.240 nan 0.000 0.522 515 T N 0.839 115.188 114.554 -0.341 0.000 2.684 515 T HA 0.013 4.268 4.350 -0.158 0.000 0.267 515 T C 2.166 176.805 174.700 -0.100 0.000 1.036 515 T CA 2.269 64.029 62.100 -0.565 0.000 1.148 515 T CB -1.097 67.296 68.868 -0.792 0.000 0.863 515 T HN 0.845 nan 8.240 nan 0.000 0.436 516 G N 0.826 109.589 108.800 -0.063 0.000 2.421 516 G HA2 -0.179 3.686 3.960 -0.158 0.000 0.216 516 G HA3 -0.179 3.686 3.960 -0.158 0.000 0.216 516 G C 1.467 176.399 174.900 0.054 0.000 1.171 516 G CA 0.784 45.896 45.100 0.020 0.000 0.775 516 G HN 0.529 nan 8.290 nan 0.000 0.543 517 E N -0.670 119.553 120.200 0.039 0.000 2.051 517 E HA -0.143 4.112 4.350 -0.158 0.000 0.192 517 E C 2.035 178.672 176.600 0.063 0.000 0.991 517 E CA 0.694 57.115 56.400 0.034 0.000 0.799 517 E CB -0.287 29.427 29.700 0.024 0.000 0.748 517 E HN 0.576 nan 8.360 nan 0.000 0.449 518 W N 2.369 123.661 121.300 -0.014 0.000 2.304 518 W HA -0.253 4.312 4.660 -0.159 0.000 0.315 518 W C 1.493 178.040 176.519 0.045 0.000 1.233 518 W CA 1.667 59.044 57.345 0.052 0.000 1.261 518 W CB -0.374 29.210 29.460 0.207 0.000 1.150 518 W HN 0.084 nan 8.180 nan 0.000 0.494 519 N N 0.389 119.305 118.700 0.360 0.000 2.216 519 N HA -0.134 4.511 4.740 -0.158 0.000 0.183 519 N C 1.710 177.256 175.510 0.060 0.000 1.017 519 N CA 1.622 54.833 53.050 0.269 0.000 0.861 519 N CB -0.565 38.101 38.487 0.299 0.000 0.986 519 N HN 0.296 nan 8.380 nan 0.000 0.428 520 K N 0.692 121.095 120.400 0.006 0.000 2.057 520 K HA -0.033 4.192 4.320 -0.158 0.000 0.207 520 K C 2.021 178.530 176.600 -0.151 0.000 1.049 520 K CA 0.531 56.791 56.287 -0.046 0.000 0.931 520 K CB -0.101 32.374 32.500 -0.042 0.000 0.714 520 K HN 0.139 nan 8.250 nan 0.000 0.440 521 L N 1.192 122.238 121.223 -0.295 0.000 1.988 521 L HA -0.167 4.079 4.340 -0.158 0.000 0.207 521 L C 2.564 178.965 176.870 -0.780 0.000 1.071 521 L CA 2.145 56.615 54.840 -0.617 0.000 0.744 521 L CB -0.724 40.853 42.059 -0.804 0.000 0.893 521 L HN 0.386 nan 8.230 nan 0.000 0.433 522 T N -5.031 109.135 114.554 -0.646 0.000 3.055 522 T HA -0.090 4.165 4.350 -0.158 0.000 0.265 522 T C 1.468 176.239 174.700 0.119 0.000 1.111 522 T CA 1.055 62.921 62.100 -0.390 0.000 1.118 522 T CB -0.572 68.024 68.868 -0.453 0.000 0.909 522 T HN 0.480 nan 8.240 nan 0.000 0.501 523 T N -1.008 113.587 114.554 0.068 0.000 3.107 523 T HA 0.108 4.363 4.350 -0.158 0.000 0.249 523 T C 0.504 175.284 174.700 0.132 0.000 1.096 523 T CA -0.383 61.804 62.100 0.145 0.000 1.012 523 T CB -0.287 68.652 68.868 0.118 0.000 0.977 523 T HN 0.413 nan 8.240 nan 0.000 0.527 524 D N 2.070 122.533 120.400 0.104 0.000 2.417 524 D HA -0.021 4.524 4.640 -0.158 0.000 0.250 524 D C 1.021 177.446 176.300 0.207 0.000 1.166 524 D CA 0.066 54.138 54.000 0.120 0.000 0.881 524 D CB 1.171 42.012 40.800 0.069 0.000 1.164 524 D HN 0.491 nan 8.370 nan 0.000 0.467 525 E N 3.945 124.235 120.200 0.149 0.000 2.085 525 E HA -0.223 4.032 4.350 -0.158 0.000 0.194 525 E C 1.279 177.975 176.600 0.160 0.000 0.994 525 E CA 1.058 57.543 56.400 0.142 0.000 0.801 525 E CB 0.254 30.010 29.700 0.093 0.000 0.743 525 E HN 0.455 nan 8.360 nan 0.000 0.453 526 K N -0.317 120.174 120.400 0.151 0.000 2.097 526 K HA -0.132 4.093 4.320 -0.158 0.000 0.205 526 K C 2.021 178.738 176.600 0.196 0.000 1.050 526 K CA 1.180 57.549 56.287 0.137 0.000 0.938 526 K CB -0.283 32.276 32.500 0.097 0.000 0.718 526 K HN 0.172 nan 8.250 nan 0.000 0.442 527 F N 2.529 122.544 119.950 0.107 0.000 2.171 527 F HA -0.195 4.237 4.527 -0.159 0.000 0.300 527 F C 1.859 177.865 175.800 0.343 0.000 1.090 527 F CA 1.496 59.597 58.000 0.168 0.000 1.293 527 F CB -0.010 39.061 39.000 0.117 0.000 1.013 527 F HN 0.004 nan 8.300 nan 0.000 0.486 528 Q N -0.356 119.675 119.800 0.386 0.000 2.541 528 Q HA -0.105 4.141 4.340 -0.158 0.000 0.215 528 Q C -0.266 175.826 176.000 0.154 0.000 0.977 528 Q CA 0.504 56.487 55.803 0.301 0.000 0.934 528 Q CB -0.280 28.622 28.738 0.274 0.000 0.988 528 Q HN 0.294 nan 8.270 nan 0.000 0.521 529 D N 0.875 121.357 120.400 0.137 0.000 2.278 529 D HA 0.017 4.562 4.640 -0.158 0.000 0.245 529 D C -0.455 175.883 176.300 0.063 0.000 1.052 529 D CA -0.776 53.275 54.000 0.084 0.000 0.834 529 D CB 0.763 41.595 40.800 0.054 0.000 1.194 529 D HN 0.031 nan 8.370 nan 0.000 0.481 530 N N 2.377 121.112 118.700 0.059 0.000 3.243 530 N HA -0.049 4.597 4.740 -0.158 0.000 0.310 530 N C 0.573 176.036 175.510 -0.078 0.000 1.313 530 N CA -0.126 52.906 53.050 -0.030 0.000 1.204 530 N CB -0.254 38.260 38.487 0.045 0.000 1.483 530 N HN 0.347 nan 8.380 nan 0.000 0.553 531 T N -2.188 112.313 114.554 -0.088 0.000 3.043 531 T HA -0.002 4.253 4.350 -0.158 0.000 0.263 531 T C 0.822 175.474 174.700 -0.080 0.000 1.094 531 T CA 0.205 62.268 62.100 -0.062 0.000 1.127 531 T CB 0.081 68.926 68.868 -0.039 0.000 0.905 531 T HN 0.640 nan 8.240 nan 0.000 0.490 532 R N -0.516 119.903 120.500 -0.135 0.000 2.712 532 R HA 0.584 4.829 4.340 -0.158 0.000 0.272 532 R C -1.350 174.838 176.300 -0.187 0.000 1.032 532 R CA -1.123 54.909 56.100 -0.114 0.000 0.874 532 R CB 0.730 30.983 30.300 -0.077 0.000 1.256 532 R HN 0.156 nan 8.270 nan 0.000 0.468 533 I N 1.366 121.865 120.570 -0.118 0.000 2.752 533 I HA 0.113 4.189 4.170 -0.158 0.000 0.287 533 I C -0.466 175.568 176.117 -0.138 0.000 1.188 533 I CA 0.176 61.393 61.300 -0.138 0.000 1.427 533 I CB 0.348 38.318 38.000 -0.050 0.000 1.365 533 I HN 0.552 nan 8.210 nan 0.000 0.585 534 R N 6.865 127.227 120.500 -0.230 0.000 2.628 534 R HA 0.562 4.807 4.340 -0.158 0.000 0.288 534 R C -1.513 174.708 176.300 -0.132 0.000 0.980 534 R CA -0.889 55.106 56.100 -0.174 0.000 0.891 534 R CB 2.115 32.236 30.300 -0.299 0.000 1.188 534 R HN 0.550 nan 8.270 nan 0.000 0.450 535 L N 3.509 124.701 121.223 -0.052 0.000 2.322 535 L HA 0.566 4.811 4.340 -0.158 0.000 0.281 535 L C -1.339 175.469 176.870 -0.102 0.000 1.014 535 L CA -0.745 54.054 54.840 -0.067 0.000 0.815 535 L CB 1.241 43.307 42.059 0.011 0.000 1.247 535 L HN 0.550 nan 8.230 nan 0.000 0.421 536 I N 4.414 124.856 120.570 -0.214 0.000 2.420 536 I HA 0.291 4.367 4.170 -0.158 0.000 0.282 536 I C -0.207 175.883 176.117 -0.044 0.000 1.019 536 I CA -0.159 61.014 61.300 -0.212 0.000 1.130 536 I CB 1.624 39.287 38.000 -0.561 0.000 1.262 536 I HN 0.525 nan 8.210 nan 0.000 0.454 537 E N 6.046 126.263 120.200 0.029 0.000 2.152 537 E HA 0.384 4.639 4.350 -0.158 0.000 0.285 537 E C -1.171 175.509 176.600 0.133 0.000 1.043 537 E CA -0.425 56.024 56.400 0.083 0.000 0.839 537 E CB 0.914 30.690 29.700 0.125 0.000 1.069 537 E HN 0.395 nan 8.360 nan 0.000 0.399 538 V N 6.472 126.498 119.914 0.187 0.000 2.333 538 V HA 0.205 4.230 4.120 -0.158 0.000 0.274 538 V C 0.175 176.372 176.094 0.173 0.000 1.028 538 V CA -0.705 61.744 62.300 0.249 0.000 0.851 538 V CB 1.052 33.111 31.823 0.393 0.000 1.000 538 V HN 0.759 nan 8.190 nan 0.000 0.456 539 M N 6.741 126.425 119.600 0.140 0.000 2.146 539 M HA 0.538 4.923 4.480 -0.158 0.000 0.352 539 M C -0.662 175.684 176.300 0.076 0.000 1.343 539 M CA 0.133 55.493 55.300 0.101 0.000 1.115 539 M CB 0.488 33.136 32.600 0.080 0.000 1.657 539 M HN 0.424 nan 8.290 nan 0.000 0.471 540 L N 4.455 125.721 121.223 0.072 0.000 2.393 540 L HA 0.590 4.835 4.340 -0.158 0.000 0.260 540 L C -2.249 174.650 176.870 0.049 0.000 1.002 540 L CA -1.994 52.879 54.840 0.055 0.000 0.818 540 L CB 2.499 44.602 42.059 0.073 0.000 1.369 540 L HN 0.415 nan 8.230 nan 0.000 0.412 541 P HA 0.022 nan 4.420 nan 0.000 0.269 541 P C 0.521 177.845 177.300 0.041 0.000 1.215 541 P CA -0.146 62.972 63.100 0.030 0.000 0.780 541 P CB 0.746 32.458 31.700 0.021 0.000 0.898 542 T N 0.586 115.160 114.554 0.033 0.000 2.746 542 T HA -0.095 4.160 4.350 -0.158 0.000 0.267 542 T C 1.373 176.098 174.700 0.042 0.000 1.039 542 T CA 1.412 63.533 62.100 0.035 0.000 1.142 542 T CB -0.384 68.495 68.868 0.018 0.000 0.866 542 T HN 0.171 nan 8.240 nan 0.000 0.444 543 M N 1.320 120.940 119.600 0.033 0.000 2.431 543 M HA 0.310 4.695 4.480 -0.158 0.000 0.237 543 M C 0.124 176.449 176.300 0.042 0.000 1.130 543 M CA -0.146 55.174 55.300 0.034 0.000 1.002 543 M CB -0.582 32.029 32.600 0.018 0.000 1.524 543 M HN 0.183 nan 8.290 nan 0.000 0.482 544 D N 1.735 122.166 120.400 0.051 0.000 2.382 544 D HA 0.551 5.096 4.640 -0.158 0.000 0.245 544 D C -0.673 175.683 176.300 0.093 0.000 1.120 544 D CA 0.297 54.335 54.000 0.062 0.000 0.890 544 D CB 1.058 41.893 40.800 0.058 0.000 1.201 544 D HN 0.322 nan 8.370 nan 0.000 0.433 545 A N 3.085 125.966 122.820 0.101 0.000 2.586 545 A HA 0.612 4.837 4.320 -0.158 0.000 0.290 545 A C -2.810 174.856 177.584 0.138 0.000 1.086 545 A CA -1.227 50.889 52.037 0.131 0.000 0.665 545 A CB 0.784 19.831 19.000 0.079 0.000 1.279 545 A HN 0.449 nan 8.150 nan 0.000 0.423 546 P HA 0.128 nan 4.420 nan 0.000 0.269 546 P C 1.054 178.380 177.300 0.043 0.000 1.215 546 P CA 0.611 63.782 63.100 0.118 0.000 0.780 546 P CB 0.752 32.487 31.700 0.058 0.000 0.898 547 S N 1.649 117.372 115.700 0.038 0.000 2.469 547 S HA -0.169 4.207 4.470 -0.158 0.000 0.238 547 S C 1.406 175.992 174.600 -0.023 0.000 0.998 547 S CA 1.137 59.344 58.200 0.011 0.000 0.957 547 S CB -1.120 62.091 63.200 0.018 0.000 0.764 547 S HN 0.516 nan 8.310 nan 0.000 0.514 548 N N 2.805 121.477 118.700 -0.046 0.000 2.142 548 N HA -0.064 4.581 4.740 -0.158 0.000 0.186 548 N C 1.728 177.165 175.510 -0.122 0.000 1.023 548 N CA 1.448 54.447 53.050 -0.086 0.000 0.852 548 N CB -1.013 37.410 38.487 -0.106 0.000 0.998 548 N HN 0.483 nan 8.380 nan 0.000 0.424 549 L N 0.187 121.323 121.223 -0.146 0.000 2.072 549 L HA -0.022 4.223 4.340 -0.158 0.000 0.205 549 L C 2.384 179.205 176.870 -0.082 0.000 1.079 549 L CA 0.629 55.370 54.840 -0.165 0.000 0.752 549 L CB -0.385 41.566 42.059 -0.179 0.000 0.906 549 L HN 0.008 nan 8.230 nan 0.000 0.436 550 V N -0.080 119.807 119.914 -0.044 0.000 2.261 550 V HA -0.289 3.736 4.120 -0.158 0.000 0.246 550 V C 2.568 178.645 176.094 -0.028 0.000 1.047 550 V CA 1.699 63.987 62.300 -0.021 0.000 1.015 550 V CB -0.492 31.330 31.823 -0.001 0.000 0.642 550 V HN 0.306 nan 8.190 nan 0.000 0.446 551 K N 0.454 120.834 120.400 -0.033 0.000 2.059 551 K HA -0.252 3.973 4.320 -0.158 0.000 0.212 551 K C 2.289 178.865 176.600 -0.040 0.000 1.050 551 K CA 2.012 58.278 56.287 -0.034 0.000 0.927 551 K CB -0.717 31.761 32.500 -0.038 0.000 0.714 551 K HN 0.680 nan 8.250 nan 0.000 0.447 552 Q N -0.126 119.640 119.800 -0.057 0.000 2.135 552 Q HA -0.167 4.078 4.340 -0.158 0.000 0.204 552 Q C 1.812 177.790 176.000 -0.038 0.000 0.981 552 Q CA 1.991 57.761 55.803 -0.055 0.000 0.856 552 Q CB -0.190 28.498 28.738 -0.083 0.000 0.902 552 Q HN 0.267 nan 8.270 nan 0.000 0.425 553 A N 0.771 123.570 122.820 -0.034 0.000 1.929 553 A HA -0.153 4.072 4.320 -0.158 0.000 0.216 553 A C 1.961 179.537 177.584 -0.013 0.000 1.176 553 A CA 1.254 53.279 52.037 -0.019 0.000 0.628 553 A CB -0.284 18.706 19.000 -0.015 0.000 0.816 553 A HN 0.571 nan 8.150 nan 0.000 0.444 554 Q N -0.832 118.959 119.800 -0.015 0.000 2.245 554 Q HA 0.022 4.267 4.340 -0.158 0.000 0.201 554 Q C 1.830 177.823 176.000 -0.012 0.000 0.955 554 Q CA 0.573 56.369 55.803 -0.012 0.000 0.870 554 Q CB -0.158 28.573 28.738 -0.012 0.000 0.945 554 Q HN 0.439 nan 8.270 nan 0.000 0.461 555 L N 0.862 122.075 121.223 -0.016 0.000 2.046 555 L HA -0.113 4.132 4.340 -0.158 0.000 0.208 555 L C 2.266 179.129 176.870 -0.012 0.000 1.077 555 L CA 2.324 57.154 54.840 -0.016 0.000 0.747 555 L CB -1.122 40.924 42.059 -0.023 0.000 0.896 555 L HN 0.367 nan 8.230 nan 0.000 0.432 556 T N -4.498 110.050 114.554 -0.009 0.000 3.129 556 T HA 0.204 4.459 4.350 -0.158 0.000 0.251 556 T C 1.623 176.325 174.700 0.002 0.000 1.117 556 T CA 0.545 62.644 62.100 -0.002 0.000 1.034 556 T CB 0.046 68.916 68.868 0.003 0.000 0.968 556 T HN 0.214 nan 8.240 nan 0.000 0.526 557 A N 1.740 124.559 122.820 -0.002 0.000 1.871 557 A HA 0.725 4.950 4.320 -0.158 0.000 0.211 557 A C 1.944 179.526 177.584 -0.003 0.000 1.207 557 A CA 0.453 52.488 52.037 -0.002 0.000 0.620 557 A CB -0.762 18.234 19.000 -0.005 0.000 0.860 557 A HN 0.679 nan 8.150 nan 0.000 0.450 558 A N 0.701 123.518 122.820 -0.005 0.000 2.990 558 A HA 0.547 4.772 4.320 -0.158 0.000 0.282 558 A C -0.215 177.366 177.584 -0.005 0.000 1.688 558 A CA 0.527 52.560 52.037 -0.005 0.000 1.391 558 A CB -1.077 17.919 19.000 -0.007 0.000 1.112 558 A HN 0.507 nan 8.150 nan 0.000 0.588 559 T N 0.568 115.120 114.554 -0.003 0.000 3.199 559 T HA 0.095 4.351 4.350 -0.158 0.000 0.417 559 T C -0.936 173.764 174.700 0.001 0.000 1.608 559 T CA -0.667 61.432 62.100 -0.003 0.000 1.018 559 T CB -0.288 68.577 68.868 -0.005 0.000 1.671 559 T HN 1.008 nan 8.240 nan 0.000 0.464 560 N N -0.214 118.487 118.700 0.003 0.000 2.610 560 N HA 0.114 4.760 4.740 -0.158 0.000 0.271 560 N C -0.404 175.109 175.510 0.005 0.000 1.146 560 N CA 1.225 54.279 53.050 0.007 0.000 0.711 560 N CB -1.151 37.344 38.487 0.013 0.000 0.883 560 N HN 1.309 nan 8.380 nan 0.000 0.548 561 A N 0.000 122.822 122.820 0.003 0.000 2.254 561 A HA 0.000 4.225 4.320 -0.158 0.000 0.244 561 A CA 0.000 52.038 52.037 0.001 0.000 0.836 561 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 561 A HN 0.000 nan 8.150 nan 0.000 0.486