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 2vjy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEITLGRYLF ERLKQVEVQT IFGLPGDFNL SLLDNIYEVP GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARLKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSVSSQAKQL 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 KN 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 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 E N 2.434 122.648 120.200 0.023 0.000 2.343 3 E HA 0.773 5.105 4.350 -0.029 0.000 0.270 3 E C -0.803 175.818 176.600 0.034 0.000 0.895 3 E CA -0.874 55.541 56.400 0.025 0.000 0.767 3 E CB 2.193 31.901 29.700 0.013 0.000 1.248 3 E HN 0.637 nan 8.360 nan 0.000 0.440 4 I N -2.287 118.309 120.570 0.045 0.000 2.969 4 I HA 0.560 4.713 4.170 -0.029 0.000 0.307 4 I C 0.073 176.222 176.117 0.052 0.000 1.149 4 I CA -1.097 60.238 61.300 0.058 0.000 1.008 4 I CB 1.972 40.025 38.000 0.087 0.000 1.232 4 I HN 0.500 nan 8.210 nan 0.000 0.435 5 T N 0.738 115.324 114.554 0.054 0.000 2.855 5 T HA 0.108 4.440 4.350 -0.029 0.000 0.314 5 T C 0.884 175.618 174.700 0.056 0.000 1.077 5 T CA -0.376 61.750 62.100 0.043 0.000 1.095 5 T CB 1.203 70.097 68.868 0.043 0.000 0.987 5 T HN 0.711 nan 8.240 nan 0.000 0.546 6 L N 2.703 123.935 121.223 0.015 0.000 2.042 6 L HA 0.145 4.468 4.340 -0.029 0.000 0.210 6 L C 2.553 179.439 176.870 0.027 0.000 1.076 6 L CA 2.499 57.338 54.840 -0.001 0.000 0.749 6 L CB -1.373 40.651 42.059 -0.057 0.000 0.893 6 L HN 0.985 nan 8.230 nan 0.000 0.432 7 G N -0.930 107.878 108.800 0.013 0.000 2.446 7 G HA2 -0.373 3.570 3.960 -0.029 0.000 0.217 7 G HA3 -0.373 3.570 3.960 -0.029 0.000 0.217 7 G C 1.704 176.632 174.900 0.046 0.000 1.168 7 G CA 0.896 45.992 45.100 -0.005 0.000 0.771 7 G HN 0.351 nan 8.290 nan 0.000 0.551 8 R N 0.022 120.605 120.500 0.138 0.000 2.112 8 R HA -0.201 4.121 4.340 -0.029 0.000 0.242 8 R C 2.207 178.580 176.300 0.121 0.000 1.137 8 R CA 1.967 58.167 56.100 0.166 0.000 0.944 8 R CB -1.432 28.940 30.300 0.121 0.000 0.857 8 R HN 0.467 nan 8.270 nan 0.000 0.435 9 Y N 0.412 120.700 120.300 -0.020 0.000 2.114 9 Y HA -0.272 4.260 4.550 -0.029 0.000 0.282 9 Y C 2.103 177.946 175.900 -0.095 0.000 1.165 9 Y CA 2.214 60.288 58.100 -0.044 0.000 1.148 9 Y CB -0.441 37.989 38.460 -0.051 0.000 0.972 9 Y HN 0.171 nan 8.280 nan 0.000 0.504 10 L N -0.585 120.601 121.223 -0.062 0.000 1.990 10 L HA -0.301 4.021 4.340 -0.029 0.000 0.213 10 L C 2.249 178.886 176.870 -0.387 0.000 1.072 10 L CA 2.319 56.977 54.840 -0.303 0.000 0.755 10 L CB -0.820 40.931 42.059 -0.512 0.000 0.889 10 L HN 0.364 nan 8.230 nan 0.000 0.432 11 F N 0.271 120.190 119.950 -0.052 0.000 2.146 11 F HA -0.174 4.332 4.527 -0.035 0.000 0.298 11 F C 2.678 178.421 175.800 -0.095 0.000 1.096 11 F CA 0.788 58.745 58.000 -0.071 0.000 1.275 11 F CB -0.302 38.655 39.000 -0.072 0.000 1.008 11 F HN 0.120 nan 8.300 nan 0.000 0.480 12 E N 0.401 120.619 120.200 0.030 0.000 2.085 12 E HA -0.182 4.150 4.350 -0.029 0.000 0.194 12 E C 2.299 178.807 176.600 -0.154 0.000 0.994 12 E CA 0.881 57.240 56.400 -0.067 0.000 0.801 12 E CB -0.381 29.260 29.700 -0.099 0.000 0.743 12 E HN 0.264 nan 8.360 nan 0.000 0.453 13 R N 0.605 120.936 120.500 -0.280 0.000 2.096 13 R HA -0.019 4.303 4.340 -0.029 0.000 0.235 13 R C 2.567 178.791 176.300 -0.128 0.000 1.127 13 R CA 0.588 56.529 56.100 -0.264 0.000 0.968 13 R CB -0.903 29.192 30.300 -0.342 0.000 0.861 13 R HN 0.258 nan 8.270 nan 0.000 0.440 14 L N 0.492 121.671 121.223 -0.073 0.000 2.093 14 L HA -0.103 4.219 4.340 -0.029 0.000 0.208 14 L C 2.610 179.486 176.870 0.010 0.000 1.085 14 L CA 1.196 56.034 54.840 -0.004 0.000 0.755 14 L CB -0.396 41.699 42.059 0.061 0.000 0.904 14 L HN 0.146 nan 8.230 nan 0.000 0.435 15 K N 0.272 120.677 120.400 0.008 0.000 2.097 15 K HA -0.222 4.080 4.320 -0.029 0.000 0.206 15 K C 2.025 178.614 176.600 -0.019 0.000 1.049 15 K CA 1.473 57.763 56.287 0.005 0.000 0.933 15 K CB 0.017 32.520 32.500 0.003 0.000 0.717 15 K HN 0.404 nan 8.250 nan 0.000 0.442 16 Q N 0.087 119.857 119.800 -0.050 0.000 2.291 16 Q HA -0.083 4.239 4.340 -0.029 0.000 0.205 16 Q C 1.548 177.503 176.000 -0.075 0.000 0.970 16 Q CA 1.242 57.007 55.803 -0.065 0.000 0.876 16 Q CB 0.223 28.908 28.738 -0.089 0.000 0.935 16 Q HN 0.285 nan 8.270 nan 0.000 0.455 17 V N -2.876 116.994 119.914 -0.074 0.000 3.342 17 V HA 0.198 4.301 4.120 -0.029 0.000 0.322 17 V C -0.017 176.075 176.094 -0.003 0.000 1.370 17 V CA -0.021 62.221 62.300 -0.097 0.000 1.170 17 V CB -0.433 31.303 31.823 -0.145 0.000 1.101 17 V HN 0.296 nan 8.190 nan 0.000 0.442 18 E N -1.355 118.854 120.200 0.014 0.000 3.547 18 E HA -0.154 4.179 4.350 -0.029 0.000 0.309 18 E C 0.038 176.707 176.600 0.116 0.000 0.855 18 E CA 0.584 57.011 56.400 0.046 0.000 1.122 18 E CB -1.545 28.174 29.700 0.032 0.000 1.569 18 E HN 0.577 nan 8.360 nan 0.000 0.429 19 V N 1.560 121.553 119.914 0.132 0.000 2.405 19 V HA -0.002 4.101 4.120 -0.029 0.000 0.264 19 V C 1.238 177.382 176.094 0.084 0.000 1.048 19 V CA 0.751 63.164 62.300 0.187 0.000 0.966 19 V CB 1.147 33.054 31.823 0.139 0.000 1.015 19 V HN 0.233 nan 8.190 nan 0.000 0.477 20 Q N 2.011 121.866 119.800 0.092 0.000 2.402 20 Q HA 0.143 4.465 4.340 -0.029 0.000 0.231 20 Q C 0.379 176.232 176.000 -0.246 0.000 0.888 20 Q CA 0.358 56.137 55.803 -0.039 0.000 0.938 20 Q CB 0.757 29.499 28.738 0.008 0.000 1.086 20 Q HN 0.715 nan 8.270 nan 0.000 0.543 21 T N 1.591 115.875 114.554 -0.450 0.000 2.797 21 T HA 0.422 4.754 4.350 -0.029 0.000 0.279 21 T C -0.594 173.491 174.700 -1.025 0.000 0.991 21 T CA -0.429 61.108 62.100 -0.938 0.000 0.979 21 T CB 1.185 69.219 68.868 -1.390 0.000 0.943 21 T HN -0.020 nan 8.240 nan 0.000 0.444 22 I N 3.779 123.815 120.570 -0.889 0.000 2.377 22 I HA 0.472 4.625 4.170 -0.029 0.000 0.293 22 I C -0.377 175.136 176.117 -1.006 0.000 0.987 22 I CA -0.833 60.098 61.300 -0.614 0.000 1.185 22 I CB 0.963 38.911 38.000 -0.085 0.000 1.341 22 I HN 0.549 nan 8.210 nan 0.000 0.455 23 F N 2.718 122.397 119.950 -0.452 0.000 2.450 23 F HA 0.824 5.424 4.527 0.122 0.000 0.328 23 F C 1.015 176.526 175.800 -0.482 0.000 1.068 23 F CA 0.052 57.731 58.000 -0.534 0.000 1.007 23 F CB 1.803 40.605 39.000 -0.330 0.000 1.251 23 F HN 0.688 nan 8.300 nan 0.000 0.492 24 G N 0.379 109.012 108.800 -0.277 0.000 2.343 24 G HA2 0.229 4.171 3.960 -0.029 0.000 0.562 24 G HA3 0.229 4.171 3.960 -0.029 0.000 0.562 24 G C -2.361 172.521 174.900 -0.030 0.000 1.269 24 G CA -1.205 43.855 45.100 -0.066 0.000 1.011 24 G HN 0.544 nan 8.290 nan 0.000 0.498 25 L N 1.531 122.946 121.223 0.321 0.000 2.371 25 L HA 0.741 5.064 4.340 -0.029 0.000 0.262 25 L C -1.927 175.257 176.870 0.523 0.000 1.006 25 L CA -1.622 53.487 54.840 0.448 0.000 0.818 25 L CB 2.545 44.741 42.059 0.228 0.000 1.354 25 L HN 0.570 nan 8.230 nan 0.000 0.415 26 P HA 0.460 nan 4.420 nan 0.000 0.276 26 P C -0.779 176.619 177.300 0.163 0.000 1.244 26 P CA -0.254 62.953 63.100 0.179 0.000 0.801 26 P CB 1.448 33.186 31.700 0.064 0.000 1.006 27 G N 0.408 109.290 108.800 0.136 0.000 2.660 27 G HA2 0.305 4.247 3.960 -0.029 0.000 0.290 27 G HA3 0.305 4.247 3.960 -0.029 0.000 0.290 27 G C 0.389 175.335 174.900 0.078 0.000 1.432 27 G CA -0.513 44.674 45.100 0.144 0.000 0.807 27 G HN 0.454 nan 8.290 nan 0.000 0.485 28 D N -0.283 120.103 120.400 -0.023 0.000 2.158 28 D HA -0.168 4.454 4.640 -0.029 0.000 0.197 28 D C 1.419 177.704 176.300 -0.026 0.000 0.995 28 D CA 1.211 55.149 54.000 -0.103 0.000 0.846 28 D CB -0.174 40.490 40.800 -0.228 0.000 0.941 28 D HN 0.197 nan 8.370 nan 0.000 0.456 29 F N 1.271 121.310 119.950 0.148 0.000 2.699 29 F HA 0.045 4.552 4.527 -0.032 0.000 0.298 29 F C 1.391 177.238 175.800 0.078 0.000 1.154 29 F CA 0.806 58.870 58.000 0.107 0.000 1.457 29 F CB -0.591 38.498 39.000 0.150 0.000 1.106 29 F HN 0.194 nan 8.300 nan 0.000 0.585 30 N N -1.790 117.042 118.700 0.219 0.000 2.118 30 N HA 0.017 4.740 4.740 -0.029 0.000 0.226 30 N C 1.012 176.540 175.510 0.030 0.000 1.305 30 N CA 0.144 53.269 53.050 0.125 0.000 0.890 30 N CB -0.653 37.916 38.487 0.136 0.000 1.118 30 N HN -0.037 nan 8.380 nan 0.000 0.511 31 L N 0.943 122.176 121.223 0.016 0.000 2.079 31 L HA 0.043 4.366 4.340 -0.029 0.000 0.210 31 L C 1.980 178.830 176.870 -0.033 0.000 1.081 31 L CA 1.501 56.316 54.840 -0.041 0.000 0.752 31 L CB -1.208 40.835 42.059 -0.025 0.000 0.896 31 L HN 0.210 nan 8.230 nan 0.000 0.433 32 S N -0.676 115.028 115.700 0.007 0.000 2.428 32 S HA -0.113 4.339 4.470 -0.029 0.000 0.230 32 S C 1.842 176.454 174.600 0.020 0.000 1.014 32 S CA 0.773 58.981 58.200 0.012 0.000 0.957 32 S CB -0.315 62.900 63.200 0.025 0.000 0.784 32 S HN 0.340 nan 8.310 nan 0.000 0.499 33 L N 2.171 123.415 121.223 0.035 0.000 2.027 33 L HA 0.039 4.362 4.340 -0.029 0.000 0.206 33 L C 1.891 178.823 176.870 0.103 0.000 1.074 33 L CA 1.653 56.549 54.840 0.092 0.000 0.745 33 L CB -0.692 41.422 42.059 0.091 0.000 0.898 33 L HN 0.256 nan 8.230 nan 0.000 0.433 34 L N -0.588 120.590 121.223 -0.076 0.000 2.083 34 L HA -0.212 4.110 4.340 -0.029 0.000 0.209 34 L C 2.225 178.843 176.870 -0.420 0.000 1.083 34 L CA 1.149 55.780 54.840 -0.347 0.000 0.752 34 L CB -1.113 40.586 42.059 -0.599 0.000 0.899 34 L HN 0.287 nan 8.230 nan 0.000 0.433 35 D N 0.462 120.750 120.400 -0.187 0.000 2.191 35 D HA -0.226 4.396 4.640 -0.029 0.000 0.195 35 D C 1.843 178.060 176.300 -0.139 0.000 1.003 35 D CA 1.230 55.184 54.000 -0.077 0.000 0.867 35 D CB -0.365 40.443 40.800 0.013 0.000 0.926 35 D HN 0.398 nan 8.370 nan 0.000 0.450 36 N N 0.308 118.936 118.700 -0.120 0.000 2.381 36 N HA -0.053 4.669 4.740 -0.029 0.000 0.182 36 N C 2.027 177.363 175.510 -0.291 0.000 1.025 36 N CA 0.216 53.236 53.050 -0.050 0.000 0.888 36 N CB 0.142 38.770 38.487 0.235 0.000 0.965 36 N HN 0.333 nan 8.380 nan 0.000 0.438 37 I N 0.497 120.588 120.570 -0.798 0.000 2.264 37 I HA -0.284 3.868 4.170 -0.029 0.000 0.248 37 I C 1.452 177.250 176.117 -0.532 0.000 1.111 37 I CA 1.311 62.022 61.300 -0.981 0.000 1.382 37 I CB -0.397 36.881 38.000 -1.203 0.000 1.060 37 I HN 0.075 nan 8.210 nan 0.000 0.418 38 Y N 0.675 120.866 120.300 -0.181 0.000 2.509 38 Y HA -0.066 4.466 4.550 -0.031 0.000 0.293 38 Y C 2.288 178.153 175.900 -0.058 0.000 1.133 38 Y CA 0.340 58.384 58.100 -0.094 0.000 1.283 38 Y CB -0.531 37.885 38.460 -0.073 0.000 1.001 38 Y HN 0.144 nan 8.280 nan 0.000 0.555 39 E N -0.035 120.192 120.200 0.044 0.000 2.435 39 E HA 0.019 4.351 4.350 -0.029 0.000 0.195 39 E C 0.254 176.869 176.600 0.025 0.000 1.029 39 E CA 0.187 56.612 56.400 0.041 0.000 0.865 39 E CB 0.178 29.901 29.700 0.039 0.000 0.833 39 E HN 0.162 nan 8.360 nan 0.000 0.510 40 V N 2.711 122.623 119.914 -0.003 0.000 2.333 40 V HA 0.291 4.394 4.120 -0.029 0.000 0.274 40 V C -2.666 173.431 176.094 0.004 0.000 1.028 40 V CA -2.512 59.789 62.300 0.002 0.000 0.851 40 V CB 1.230 33.064 31.823 0.018 0.000 1.000 40 V HN -0.142 nan 8.190 nan 0.000 0.456 41 P HA 0.333 nan 4.420 nan 0.000 0.264 41 P C 0.950 178.259 177.300 0.015 0.000 1.193 41 P CA 1.461 64.573 63.100 0.021 0.000 0.763 41 P CB 0.938 32.650 31.700 0.020 0.000 0.810 42 G N 2.182 110.996 108.800 0.023 0.000 2.299 42 G HA2 -0.250 3.692 3.960 -0.029 0.000 0.237 42 G HA3 -0.250 3.692 3.960 -0.029 0.000 0.237 42 G C 0.255 175.149 174.900 -0.011 0.000 1.027 42 G CA -0.270 44.840 45.100 0.015 0.000 0.619 42 G HN 0.458 nan 8.290 nan 0.000 0.513 43 M N 1.452 121.031 119.600 -0.036 0.000 2.242 43 M HA 0.483 4.945 4.480 -0.029 0.000 0.344 43 M C 0.880 177.113 176.300 -0.111 0.000 1.140 43 M CA 0.051 55.289 55.300 -0.104 0.000 1.160 43 M CB 1.021 33.534 32.600 -0.144 0.000 1.491 43 M HN 0.606 nan 8.290 nan 0.000 0.459 44 R N 1.580 121.955 120.500 -0.209 0.000 2.855 44 R HA 0.539 4.861 4.340 -0.029 0.000 0.266 44 R C -1.781 174.372 176.300 -0.245 0.000 1.034 44 R CA -0.974 55.037 56.100 -0.149 0.000 0.944 44 R CB 1.879 32.054 30.300 -0.207 0.000 1.219 44 R HN 0.862 nan 8.270 nan 0.000 0.474 45 W N 1.763 122.921 121.300 -0.237 0.000 2.376 45 W HA 0.421 5.095 4.660 0.024 0.000 0.312 45 W C -0.151 176.272 176.519 -0.160 0.000 1.060 45 W CA -0.357 56.839 57.345 -0.249 0.000 1.221 45 W CB 1.972 31.389 29.460 -0.072 0.000 1.281 45 W HN 0.936 nan 8.180 nan 0.000 0.456 46 A N 4.336 126.611 122.820 -0.909 0.000 1.902 46 A HA 0.110 4.412 4.320 -0.029 0.000 0.217 46 A C 1.477 179.009 177.584 -0.088 0.000 1.181 46 A CA 1.696 53.356 52.037 -0.627 0.000 0.623 46 A CB -1.161 17.393 19.000 -0.742 0.000 0.818 46 A HN 1.583 nan 8.150 nan 0.000 0.443 47 G N -0.318 108.120 108.800 -0.603 0.000 2.452 47 G HA2 -0.207 3.736 3.960 -0.029 0.000 0.275 47 G HA3 -0.207 3.736 3.960 -0.029 0.000 0.275 47 G C -0.333 174.552 174.900 -0.025 0.000 1.131 47 G CA 0.166 45.206 45.100 -0.100 0.000 1.031 47 G HN 0.673 nan 8.290 nan 0.000 0.511 48 N N -0.484 118.132 118.700 -0.140 0.000 2.399 48 N HA 0.543 5.265 4.740 -0.029 0.000 0.250 48 N C 1.524 177.045 175.510 0.019 0.000 1.272 48 N CA 0.452 53.495 53.050 -0.013 0.000 0.928 48 N CB 0.656 39.132 38.487 -0.018 0.000 1.158 48 N HN 0.544 nan 8.380 nan 0.000 0.463 49 A N 0.392 123.220 122.820 0.012 0.000 2.147 49 A HA 0.086 4.388 4.320 -0.029 0.000 0.211 49 A C 0.082 177.669 177.584 0.004 0.000 1.160 49 A CA 0.722 52.754 52.037 -0.009 0.000 0.781 49 A CB -0.558 18.399 19.000 -0.072 0.000 0.842 49 A HN 0.844 nan 8.150 nan 0.000 0.475 50 N N -2.504 116.202 118.700 0.010 0.000 2.823 50 N HA 0.284 5.006 4.740 -0.029 0.000 0.251 50 N C -0.495 175.009 175.510 -0.010 0.000 1.392 50 N CA -0.421 52.635 53.050 0.010 0.000 0.864 50 N CB 0.418 38.913 38.487 0.012 0.000 1.481 50 N HN -0.159 nan 8.380 nan 0.000 0.508 51 E N -0.156 120.036 120.200 -0.014 0.000 2.150 51 E HA -0.000 4.332 4.350 -0.029 0.000 0.193 51 E C 1.374 177.905 176.600 -0.115 0.000 0.985 51 E CA 0.711 57.089 56.400 -0.037 0.000 0.814 51 E CB -0.114 29.580 29.700 -0.010 0.000 0.752 51 E HN 0.523 nan 8.360 nan 0.000 0.466 52 L N 1.187 122.327 121.223 -0.138 0.000 2.017 52 L HA -0.174 4.149 4.340 -0.029 0.000 0.208 52 L C 1.292 177.883 176.870 -0.465 0.000 1.073 52 L CA 1.800 56.456 54.840 -0.307 0.000 0.745 52 L CB -0.495 41.416 42.059 -0.246 0.000 0.894 52 L HN 0.053 nan 8.230 nan 0.000 0.432 53 N N 0.239 118.826 118.700 -0.189 0.000 2.188 53 N HA -0.086 4.636 4.740 -0.029 0.000 0.184 53 N C 1.872 177.358 175.510 -0.040 0.000 1.018 53 N CA 1.413 54.451 53.050 -0.020 0.000 0.858 53 N CB -0.638 37.891 38.487 0.071 0.000 0.989 53 N HN 0.507 nan 8.380 nan 0.000 0.426 54 A N 1.010 123.790 122.820 -0.068 0.000 1.908 54 A HA -0.052 4.251 4.320 -0.029 0.000 0.218 54 A C 2.324 179.813 177.584 -0.159 0.000 1.181 54 A CA 2.121 54.118 52.037 -0.066 0.000 0.627 54 A CB -0.869 18.113 19.000 -0.028 0.000 0.818 54 A HN 0.332 nan 8.150 nan 0.000 0.445 55 A N -1.828 120.886 122.820 -0.175 0.000 1.968 55 A HA 0.060 4.363 4.320 -0.029 0.000 0.217 55 A C 2.046 179.627 177.584 -0.004 0.000 1.169 55 A CA 1.284 53.227 52.037 -0.156 0.000 0.638 55 A CB -0.647 18.230 19.000 -0.206 0.000 0.812 55 A HN 0.523 nan 8.150 nan 0.000 0.446 56 Y N 0.018 120.315 120.300 -0.006 0.000 2.181 56 Y HA -0.092 4.354 4.550 -0.174 0.000 0.288 56 Y C 2.913 178.720 175.900 -0.155 0.000 1.146 56 Y CA 0.333 58.465 58.100 0.054 0.000 1.164 56 Y CB -1.103 37.376 38.460 0.031 0.000 0.982 56 Y HN 0.335 nan 8.280 nan 0.000 0.515 57 A N -0.128 122.609 122.820 -0.138 0.000 1.898 57 A HA -0.030 4.273 4.320 -0.029 0.000 0.216 57 A C 2.508 179.589 177.584 -0.839 0.000 1.181 57 A CA 1.633 53.385 52.037 -0.476 0.000 0.620 57 A CB -1.113 17.572 19.000 -0.525 0.000 0.819 57 A HN 0.351 nan 8.150 nan 0.000 0.442 58 A N -0.116 122.203 122.820 -0.834 0.000 1.933 58 A HA -0.219 4.084 4.320 -0.029 0.000 0.218 58 A C 1.943 179.471 177.584 -0.094 0.000 1.175 58 A CA 1.937 53.677 52.037 -0.496 0.000 0.628 58 A CB -0.541 18.344 19.000 -0.191 0.000 0.814 58 A HN 0.583 nan 8.150 nan 0.000 0.444 59 D N -0.267 120.136 120.400 0.004 0.000 2.077 59 D HA -0.106 4.517 4.640 -0.029 0.000 0.193 59 D C 2.179 178.574 176.300 0.160 0.000 0.989 59 D CA 1.795 55.892 54.000 0.162 0.000 0.831 59 D CB -0.640 40.386 40.800 0.375 0.000 0.979 59 D HN 0.288 nan 8.370 nan 0.000 0.449 60 G N -0.514 108.347 108.800 0.101 0.000 2.513 60 G HA2 -0.345 3.597 3.960 -0.029 0.000 0.219 60 G HA3 -0.345 3.597 3.960 -0.029 0.000 0.219 60 G C 1.731 176.685 174.900 0.091 0.000 1.160 60 G CA 1.217 46.359 45.100 0.069 0.000 0.767 60 G HN 0.434 nan 8.290 nan 0.000 0.571 61 Y N 1.824 122.094 120.300 -0.051 0.000 2.181 61 Y HA -0.022 4.503 4.550 -0.041 0.000 0.288 61 Y C 2.976 178.893 175.900 0.028 0.000 1.146 61 Y CA 1.686 59.802 58.100 0.027 0.000 1.164 61 Y CB -0.243 38.288 38.460 0.118 0.000 0.982 61 Y HN 0.258 nan 8.280 nan 0.000 0.515 62 A N 0.261 123.226 122.820 0.242 0.000 1.972 62 A HA -0.171 4.131 4.320 -0.029 0.000 0.219 62 A C 2.222 179.823 177.584 0.028 0.000 1.169 62 A CA 1.589 53.716 52.037 0.150 0.000 0.635 62 A CB -0.557 18.532 19.000 0.148 0.000 0.810 62 A HN 0.534 nan 8.150 nan 0.000 0.446 63 R N -1.313 119.207 120.500 0.034 0.000 2.092 63 R HA -0.031 4.291 4.340 -0.029 0.000 0.231 63 R C 1.689 177.874 176.300 -0.191 0.000 1.119 63 R CA 1.269 57.387 56.100 0.029 0.000 0.970 63 R CB -0.280 30.130 30.300 0.183 0.000 0.864 63 R HN 0.422 nan 8.270 nan 0.000 0.440 64 L N -0.158 120.881 121.223 -0.307 0.000 2.168 64 L HA 0.013 4.335 4.340 -0.029 0.000 0.203 64 L C 2.040 178.710 176.870 -0.333 0.000 1.078 64 L CA 1.494 56.051 54.840 -0.473 0.000 0.780 64 L CB -0.117 41.691 42.059 -0.419 0.000 0.939 64 L HN -0.147 nan 8.230 nan 0.000 0.451 65 K N -1.204 119.006 120.400 -0.317 0.000 2.314 65 K HA 0.218 4.520 4.320 -0.029 0.000 0.198 65 K C 1.303 177.859 176.600 -0.074 0.000 1.045 65 K CA 0.953 57.078 56.287 -0.269 0.000 0.988 65 K CB 0.287 32.476 32.500 -0.518 0.000 0.783 65 K HN 0.280 nan 8.250 nan 0.000 0.484 66 G N -0.166 108.613 108.800 -0.034 0.000 2.561 66 G HA2 -0.225 3.717 3.960 -0.029 0.000 0.203 66 G HA3 -0.225 3.717 3.960 -0.029 0.000 0.203 66 G C 0.105 175.057 174.900 0.087 0.000 1.101 66 G CA 0.149 45.268 45.100 0.032 0.000 0.711 66 G HN 0.369 nan 8.290 nan 0.000 0.511 67 M N -0.817 118.896 119.600 0.189 0.000 2.880 67 M HA 0.797 5.259 4.480 -0.029 0.000 0.269 67 M C -0.551 175.930 176.300 0.301 0.000 1.248 67 M CA 0.050 55.483 55.300 0.223 0.000 0.821 67 M CB 1.946 34.719 32.600 0.288 0.000 1.650 67 M HN 1.355 nan 8.290 nan 0.000 0.479 68 S N -0.077 115.780 115.700 0.262 0.000 2.643 68 S HA 0.815 5.267 4.470 -0.029 0.000 0.270 68 S C -1.682 173.022 174.600 0.173 0.000 1.166 68 S CA -0.707 57.654 58.200 0.268 0.000 0.815 68 S CB 1.610 64.995 63.200 0.308 0.000 1.139 68 S HN 1.436 nan 8.310 nan 0.000 0.472 69 C N 1.748 121.136 119.300 0.148 0.000 2.551 69 C HA 0.786 5.229 4.460 -0.029 0.000 0.332 69 C C -0.810 174.283 174.990 0.172 0.000 1.139 69 C CA -0.539 58.563 59.018 0.142 0.000 1.328 69 C CB -0.301 27.513 27.740 0.124 0.000 1.903 69 C HN 0.988 nan 8.230 nan 0.000 0.459 70 I N 7.198 127.868 120.570 0.167 0.000 2.433 70 I HA 0.642 4.794 4.170 -0.029 0.000 0.292 70 I C -0.954 175.311 176.117 0.247 0.000 1.001 70 I CA -0.777 60.623 61.300 0.166 0.000 1.119 70 I CB 1.109 39.133 38.000 0.040 0.000 1.289 70 I HN 0.661 nan 8.210 nan 0.000 0.438 71 I N 7.197 127.944 120.570 0.296 0.000 2.362 71 I HA 0.373 4.526 4.170 -0.029 0.000 0.289 71 I C 0.215 176.547 176.117 0.358 0.000 0.994 71 I CA -0.349 61.159 61.300 0.348 0.000 1.158 71 I CB 1.798 40.046 38.000 0.413 0.000 1.315 71 I HN 0.599 nan 8.210 nan 0.000 0.451 72 T N 0.768 115.512 114.554 0.317 0.000 2.883 72 T HA 0.466 4.798 4.350 -0.029 0.000 0.284 72 T C -0.254 174.587 174.700 0.234 0.000 1.041 72 T CA -0.705 61.564 62.100 0.281 0.000 1.007 72 T CB 2.130 71.190 68.868 0.320 0.000 1.220 72 T HN 0.441 nan 8.240 nan 0.000 0.552 73 T N 0.479 115.170 114.554 0.229 0.000 2.895 73 T HA 0.506 4.838 4.350 -0.029 0.000 0.283 73 T C -0.594 174.285 174.700 0.298 0.000 1.014 73 T CA -0.753 61.538 62.100 0.318 0.000 1.037 73 T CB 0.123 69.210 68.868 0.364 0.000 1.006 73 T HN 0.532 nan 8.240 nan 0.000 0.468 74 F N 3.967 124.069 119.950 0.254 0.000 2.604 74 F HA 0.278 4.788 4.527 -0.028 0.000 0.390 74 F C 1.460 177.265 175.800 0.009 0.000 1.053 74 F CA 2.002 60.085 58.000 0.139 0.000 1.256 74 F CB -0.262 38.760 39.000 0.036 0.000 0.996 74 F HN 0.941 nan 8.300 nan 0.000 0.564 75 G N 3.781 111.948 108.800 -1.056 0.000 5.306 75 G HA2 -0.385 3.558 3.960 -0.029 0.000 0.318 75 G HA3 -0.385 3.558 3.960 -0.029 0.000 0.318 75 G C 0.998 175.416 174.900 -0.804 0.000 1.413 75 G CA 1.225 45.402 45.100 -1.538 0.000 0.981 75 G HN 1.638 nan 8.290 nan 0.000 0.788 76 V N -0.046 119.553 119.914 -0.525 0.000 2.453 76 V HA 0.383 4.485 4.120 -0.029 0.000 0.247 76 V C 2.700 178.668 176.094 -0.210 0.000 1.048 76 V CA 2.465 64.540 62.300 -0.375 0.000 1.049 76 V CB -1.166 30.377 31.823 -0.466 0.000 0.672 76 V HN 1.523 nan 8.190 nan 0.000 0.457 77 G N 1.578 110.297 108.800 -0.136 0.000 2.404 77 G HA2 -0.207 3.735 3.960 -0.029 0.000 0.214 77 G HA3 -0.207 3.735 3.960 -0.029 0.000 0.214 77 G C 1.484 176.401 174.900 0.029 0.000 1.189 77 G CA 0.916 46.011 45.100 -0.008 0.000 0.789 77 G HN 0.773 nan 8.290 nan 0.000 0.533 78 E N 0.392 120.609 120.200 0.029 0.000 2.085 78 E HA -0.111 4.221 4.350 -0.029 0.000 0.194 78 E C 2.387 179.042 176.600 0.092 0.000 0.994 78 E CA 0.906 57.404 56.400 0.164 0.000 0.801 78 E CB -0.520 29.266 29.700 0.143 0.000 0.743 78 E HN 0.418 nan 8.360 nan 0.000 0.453 79 L N 1.102 122.280 121.223 -0.075 0.000 2.156 79 L HA -0.065 4.257 4.340 -0.029 0.000 0.208 79 L C 2.565 179.416 176.870 -0.031 0.000 1.095 79 L CA 0.906 55.709 54.840 -0.063 0.000 0.770 79 L CB -0.245 41.718 42.059 -0.161 0.000 0.914 79 L HN 0.175 nan 8.230 nan 0.000 0.439 80 S N 0.279 115.951 115.700 -0.047 0.000 2.382 80 S HA -0.150 4.303 4.470 -0.029 0.000 0.228 80 S C 2.065 176.635 174.600 -0.050 0.000 1.027 80 S CA 1.242 59.419 58.200 -0.038 0.000 0.991 80 S CB -0.163 63.012 63.200 -0.041 0.000 0.823 80 S HN 0.504 nan 8.310 nan 0.000 0.469 81 A N 0.792 123.584 122.820 -0.047 0.000 2.119 81 A HA 0.137 4.440 4.320 -0.029 0.000 0.216 81 A C 1.828 179.363 177.584 -0.081 0.000 1.152 81 A CA 0.518 52.486 52.037 -0.115 0.000 0.708 81 A CB -0.392 18.484 19.000 -0.207 0.000 0.805 81 A HN 0.342 nan 8.150 nan 0.000 0.460 82 L N 0.476 121.698 121.223 -0.001 0.000 2.079 82 L HA -0.195 4.128 4.340 -0.029 0.000 0.210 82 L C 2.149 179.050 176.870 0.051 0.000 1.081 82 L CA 2.127 56.991 54.840 0.039 0.000 0.752 82 L CB -1.163 40.935 42.059 0.066 0.000 0.896 82 L HN 0.588 nan 8.230 nan 0.000 0.433 83 N N -0.587 118.165 118.700 0.087 0.000 2.244 83 N HA -0.116 4.606 4.740 -0.029 0.000 0.183 83 N C 1.893 177.550 175.510 0.245 0.000 1.016 83 N CA 1.250 54.446 53.050 0.244 0.000 0.866 83 N CB -0.260 38.407 38.487 0.300 0.000 0.980 83 N HN 0.287 nan 8.380 nan 0.000 0.430 84 G N 1.186 110.015 108.800 0.050 0.000 2.453 84 G HA2 -0.177 3.766 3.960 -0.029 0.000 0.215 84 G HA3 -0.177 3.766 3.960 -0.029 0.000 0.215 84 G C 1.387 176.302 174.900 0.024 0.000 1.201 84 G CA 0.984 46.121 45.100 0.062 0.000 0.784 84 G HN 0.251 nan 8.290 nan 0.000 0.545 85 I N 2.245 122.790 120.570 -0.041 0.000 2.118 85 I HA -0.251 3.902 4.170 -0.029 0.000 0.241 85 I C 3.340 179.396 176.117 -0.102 0.000 1.070 85 I CA 1.463 62.743 61.300 -0.032 0.000 1.327 85 I CB -1.641 36.375 38.000 0.026 0.000 1.034 85 I HN 0.277 nan 8.210 nan 0.000 0.405 86 A N 1.282 123.984 122.820 -0.198 0.000 1.884 86 A HA -0.205 4.097 4.320 -0.029 0.000 0.219 86 A C 2.556 179.572 177.584 -0.945 0.000 1.197 86 A CA 2.472 54.210 52.037 -0.498 0.000 0.637 86 A CB -1.557 17.120 19.000 -0.538 0.000 0.827 86 A HN 0.473 nan 8.150 nan 0.000 0.450 87 G N -1.191 106.879 108.800 -1.216 0.000 2.475 87 G HA2 -0.168 3.774 3.960 -0.029 0.000 0.220 87 G HA3 -0.168 3.774 3.960 -0.029 0.000 0.220 87 G C 1.788 176.439 174.900 -0.415 0.000 1.125 87 G CA 1.417 45.830 45.100 -1.146 0.000 0.755 87 G HN 0.513 nan 8.290 nan 0.000 0.565 88 S N -0.775 114.800 115.700 -0.209 0.000 2.387 88 S HA -0.037 4.416 4.470 -0.029 0.000 0.226 88 S C 1.887 176.434 174.600 -0.089 0.000 1.026 88 S CA 0.758 58.914 58.200 -0.074 0.000 0.972 88 S CB -0.338 62.866 63.200 0.006 0.000 0.814 88 S HN 0.520 nan 8.310 nan 0.000 0.477 89 Y N 2.501 122.674 120.300 -0.211 0.000 2.114 89 Y HA -0.175 4.355 4.550 -0.034 0.000 0.284 89 Y C 2.500 178.286 175.900 -0.190 0.000 1.143 89 Y CA 1.284 59.265 58.100 -0.198 0.000 1.135 89 Y CB -0.795 37.538 38.460 -0.211 0.000 0.980 89 Y HN 0.222 nan 8.280 nan 0.000 0.499 90 A N 0.242 123.023 122.820 -0.065 0.000 1.927 90 A HA -0.253 4.050 4.320 -0.029 0.000 0.220 90 A C 1.862 179.499 177.584 0.088 0.000 1.185 90 A CA 2.293 54.333 52.037 0.005 0.000 0.639 90 A CB -0.638 18.333 19.000 -0.049 0.000 0.820 90 A HN 0.676 nan 8.150 nan 0.000 0.451 91 E N -1.809 118.414 120.200 0.038 0.000 2.476 91 E HA 0.157 4.489 4.350 -0.029 0.000 0.196 91 E C -0.805 175.908 176.600 0.188 0.000 1.029 91 E CA -0.079 56.391 56.400 0.116 0.000 0.896 91 E CB 0.162 29.869 29.700 0.011 0.000 1.012 91 E HN 0.723 nan 8.360 nan 0.000 0.475 92 H N -0.995 117.984 119.070 -0.152 0.000 2.904 92 H HA -0.113 4.424 4.556 -0.032 0.000 0.333 92 H C -1.053 174.176 175.328 -0.166 0.000 1.271 92 H CA 0.197 56.144 56.048 -0.168 0.000 1.183 92 H CB -2.252 27.423 29.762 -0.145 0.000 1.519 92 H HN -0.077 nan 8.280 nan 0.000 0.441 93 V N -0.277 119.622 119.914 -0.025 0.000 2.448 93 V HA 0.565 4.667 4.120 -0.029 0.000 0.295 93 V C 1.282 177.379 176.094 0.006 0.000 1.025 93 V CA -0.262 62.037 62.300 -0.001 0.000 0.859 93 V CB 2.203 34.053 31.823 0.046 0.000 0.988 93 V HN 0.676 nan 8.190 nan 0.000 0.431 94 G N 4.001 112.808 108.800 0.010 0.000 2.605 94 G HA2 0.434 4.377 3.960 -0.029 0.000 0.301 94 G HA3 0.434 4.377 3.960 -0.029 0.000 0.301 94 G C -0.448 174.507 174.900 0.091 0.000 0.881 94 G CA -0.046 45.081 45.100 0.044 0.000 1.553 94 G HN 0.528 nan 8.290 nan 0.000 0.483 95 V N 4.359 124.330 119.914 0.095 0.000 2.384 95 V HA 0.244 4.347 4.120 -0.029 0.000 0.287 95 V C -0.087 176.085 176.094 0.131 0.000 1.020 95 V CA -0.933 61.433 62.300 0.109 0.000 0.850 95 V CB 1.544 33.416 31.823 0.081 0.000 0.987 95 V HN 0.595 nan 8.190 nan 0.000 0.436 96 L N 5.646 126.952 121.223 0.137 0.000 2.283 96 L HA 0.378 4.700 4.340 -0.029 0.000 0.287 96 L C 0.014 176.989 176.870 0.174 0.000 1.073 96 L CA 0.352 55.275 54.840 0.139 0.000 0.822 96 L CB 0.142 42.265 42.059 0.107 0.000 1.186 96 L HN 0.727 nan 8.230 nan 0.000 0.436 97 H N 4.815 123.911 119.070 0.043 0.000 2.641 97 H HA 0.471 5.020 4.556 -0.011 0.000 0.295 97 H C -1.225 174.035 175.328 -0.113 0.000 1.070 97 H CA -0.929 55.124 56.048 0.009 0.000 1.257 97 H CB 0.976 30.775 29.762 0.062 0.000 1.393 97 H HN 0.476 nan 8.280 nan 0.000 0.464 98 V N 6.693 126.641 119.914 0.057 0.000 2.427 98 V HA 0.174 4.276 4.120 -0.029 0.000 0.286 98 V C -0.210 175.760 176.094 -0.206 0.000 1.034 98 V CA -0.664 61.548 62.300 -0.146 0.000 0.893 98 V CB 1.536 33.340 31.823 -0.032 0.000 0.982 98 V HN 0.499 nan 8.190 nan 0.000 0.452 99 V N 3.586 123.274 119.914 -0.376 0.000 2.448 99 V HA 0.590 4.693 4.120 -0.029 0.000 0.295 99 V C 0.754 176.821 176.094 -0.045 0.000 1.025 99 V CA -0.592 61.579 62.300 -0.215 0.000 0.859 99 V CB 1.736 33.349 31.823 -0.351 0.000 0.988 99 V HN 0.953 nan 8.190 nan 0.000 0.431 100 G N 3.637 112.488 108.800 0.085 0.000 2.354 100 G HA2 0.490 4.433 3.960 -0.029 0.000 0.266 100 G HA3 0.490 4.433 3.960 -0.029 0.000 0.266 100 G C -0.196 174.787 174.900 0.138 0.000 1.242 100 G CA 0.040 45.215 45.100 0.124 0.000 0.923 100 G HN 0.968 nan 8.290 nan 0.000 0.476 101 V N 1.014 120.918 119.914 -0.017 0.000 3.019 101 V HA 0.798 4.901 4.120 -0.029 0.000 0.317 101 V C -2.556 173.202 176.094 -0.560 0.000 1.094 101 V CA -2.985 59.163 62.300 -0.254 0.000 1.000 101 V CB 2.152 33.913 31.823 -0.103 0.000 1.060 101 V HN 0.463 nan 8.190 nan 0.000 0.443 102 P HA 0.148 nan 4.420 nan 0.000 0.267 102 P C 0.064 177.120 177.300 -0.406 0.000 1.200 102 P CA 0.319 62.927 63.100 -0.820 0.000 0.772 102 P CB 0.303 31.511 31.700 -0.820 0.000 0.855 103 S N 1.257 116.832 115.700 -0.209 0.000 2.569 103 S HA -0.010 4.443 4.470 -0.029 0.000 0.274 103 S C 1.408 175.868 174.600 -0.234 0.000 1.353 103 S CA -0.405 57.702 58.200 -0.155 0.000 1.023 103 S CB -0.165 62.993 63.200 -0.070 0.000 0.876 103 S HN 0.209 nan 8.310 nan 0.000 0.540 104 V N 2.360 122.163 119.914 -0.184 0.000 2.380 104 V HA -0.207 3.896 4.120 -0.029 0.000 0.251 104 V C 2.960 178.931 176.094 -0.205 0.000 1.063 104 V CA 2.387 64.570 62.300 -0.195 0.000 1.055 104 V CB -1.759 29.986 31.823 -0.129 0.000 0.657 104 V HN 1.080 nan 8.190 nan 0.000 0.455 105 S N -0.706 114.900 115.700 -0.157 0.000 2.387 105 S HA -0.146 4.307 4.470 -0.029 0.000 0.226 105 S C 2.050 176.547 174.600 -0.171 0.000 1.026 105 S CA 1.358 59.477 58.200 -0.135 0.000 0.972 105 S CB -0.381 62.769 63.200 -0.085 0.000 0.814 105 S HN 0.488 nan 8.310 nan 0.000 0.477 106 S N 2.188 117.769 115.700 -0.199 0.000 2.370 106 S HA -0.162 4.290 4.470 -0.029 0.000 0.226 106 S C 2.141 176.427 174.600 -0.522 0.000 1.033 106 S CA 1.623 59.674 58.200 -0.249 0.000 1.011 106 S CB -0.467 62.613 63.200 -0.200 0.000 0.852 106 S HN 0.672 nan 8.310 nan 0.000 0.457 107 Q N 0.732 120.088 119.800 -0.739 0.000 2.046 107 Q HA -0.004 4.318 4.340 -0.029 0.000 0.200 107 Q C 2.604 178.301 176.000 -0.505 0.000 0.975 107 Q CA 1.309 56.457 55.803 -1.092 0.000 0.836 107 Q CB -0.411 27.807 28.738 -0.867 0.000 0.896 107 Q HN 0.581 nan 8.270 nan 0.000 0.428 108 A N 2.498 125.141 122.820 -0.294 0.000 1.892 108 A HA -0.227 4.075 4.320 -0.029 0.000 0.218 108 A C 1.952 179.472 177.584 -0.107 0.000 1.188 108 A CA 1.908 53.853 52.037 -0.153 0.000 0.631 108 A CB -0.539 18.392 19.000 -0.115 0.000 0.822 108 A HN 0.354 nan 8.150 nan 0.000 0.447 109 K N -0.283 120.048 120.400 -0.115 0.000 2.469 109 K HA 0.115 4.417 4.320 -0.029 0.000 0.201 109 K C -0.142 176.456 176.600 -0.004 0.000 1.028 109 K CA 0.458 56.714 56.287 -0.051 0.000 1.170 109 K CB -0.182 32.294 32.500 -0.040 0.000 0.874 109 K HN 0.513 nan 8.250 nan 0.000 0.507 110 Q N 0.945 120.746 119.800 0.002 0.000 2.435 110 Q HA -0.171 4.152 4.340 -0.029 0.000 0.286 110 Q C -0.723 175.422 176.000 0.242 0.000 1.229 110 Q CA 0.144 56.077 55.803 0.217 0.000 0.884 110 Q CB -1.213 27.632 28.738 0.179 0.000 1.245 110 Q HN 0.314 nan 8.270 nan 0.000 0.488 111 L N 0.754 122.084 121.223 0.178 0.000 2.593 111 L HA -0.104 4.219 4.340 -0.029 0.000 0.287 111 L C 0.523 177.543 176.870 0.250 0.000 1.243 111 L CA 0.781 55.728 54.840 0.178 0.000 0.890 111 L CB 0.113 42.246 42.059 0.123 0.000 1.134 111 L HN 0.328 nan 8.230 nan 0.000 0.502 112 L N 5.672 126.991 121.223 0.161 0.000 2.376 112 L HA 0.204 4.526 4.340 -0.029 0.000 0.250 112 L C -0.369 176.592 176.870 0.152 0.000 1.335 112 L CA 0.125 55.046 54.840 0.135 0.000 1.214 112 L CB -0.879 41.238 42.059 0.096 0.000 1.395 112 L HN 0.323 nan 8.230 nan 0.000 0.424 113 L N 3.445 124.778 121.223 0.183 0.000 2.379 113 L HA 0.319 4.642 4.340 -0.029 0.000 0.269 113 L C 0.650 177.620 176.870 0.167 0.000 1.084 113 L CA -0.363 54.592 54.840 0.193 0.000 0.802 113 L CB 0.784 42.983 42.059 0.233 0.000 1.175 113 L HN 0.586 nan 8.230 nan 0.000 0.448 114 H N 2.004 121.144 119.070 0.116 0.000 2.998 114 H HA -0.060 4.478 4.556 -0.031 0.000 0.353 114 H C -0.185 175.263 175.328 0.199 0.000 1.099 114 H CA 0.503 56.582 56.048 0.052 0.000 1.393 114 H CB -0.029 29.624 29.762 -0.181 0.000 1.343 114 H HN 0.700 nan 8.280 nan 0.000 0.609 115 H N -1.674 117.574 119.070 0.296 0.000 3.047 115 H HA -0.191 4.349 4.556 -0.026 0.000 0.263 115 H C 0.470 175.996 175.328 0.329 0.000 1.168 115 H CA 1.146 57.353 56.048 0.265 0.000 1.152 115 H CB -2.483 27.508 29.762 0.382 0.000 1.278 115 H HN 0.969 nan 8.280 nan 0.000 0.339 116 T N -2.965 111.828 114.554 0.399 0.000 2.948 116 T HA 0.635 4.967 4.350 -0.029 0.000 0.285 116 T C 1.529 176.367 174.700 0.230 0.000 1.019 116 T CA -0.854 61.449 62.100 0.339 0.000 1.013 116 T CB 1.554 70.450 68.868 0.045 0.000 1.117 116 T HN 0.114 nan 8.240 nan 0.000 0.533 117 L N 0.754 122.067 121.223 0.149 0.000 2.599 117 L HA 0.275 4.597 4.340 -0.029 0.000 0.230 117 L C 2.068 178.964 176.870 0.044 0.000 1.141 117 L CA 0.595 55.489 54.840 0.090 0.000 0.877 117 L CB -0.910 41.166 42.059 0.029 0.000 1.009 117 L HN 1.208 nan 8.230 nan 0.000 0.447 118 G N 1.341 110.157 108.800 0.027 0.000 2.143 118 G HA2 -0.305 3.637 3.960 -0.029 0.000 0.249 118 G HA3 -0.305 3.637 3.960 -0.029 0.000 0.249 118 G C 0.434 175.339 174.900 0.009 0.000 0.981 118 G CA 0.541 45.659 45.100 0.030 0.000 0.665 118 G HN 0.592 nan 8.290 nan 0.000 0.528 119 N N -0.131 118.554 118.700 -0.023 0.000 2.187 119 N HA 0.409 5.131 4.740 -0.029 0.000 0.212 119 N C 1.562 177.054 175.510 -0.029 0.000 1.152 119 N CA 0.623 53.659 53.050 -0.022 0.000 0.872 119 N CB -0.007 38.461 38.487 -0.032 0.000 1.025 119 N HN 1.512 nan 8.380 nan 0.000 0.514 120 G N 0.312 109.077 108.800 -0.059 0.000 2.155 120 G HA2 -0.306 3.636 3.960 -0.029 0.000 0.257 120 G HA3 -0.306 3.636 3.960 -0.029 0.000 0.257 120 G C -0.564 174.333 174.900 -0.004 0.000 0.983 120 G CA 0.441 45.542 45.100 0.002 0.000 0.676 120 G HN 0.605 nan 8.290 nan 0.000 0.528 121 D N -0.471 119.849 120.400 -0.134 0.000 2.380 121 D HA 0.504 5.126 4.640 -0.029 0.000 0.230 121 D C 0.821 176.994 176.300 -0.212 0.000 1.154 121 D CA -0.839 53.100 54.000 -0.103 0.000 0.859 121 D CB -0.167 40.554 40.800 -0.131 0.000 1.045 121 D HN 0.086 nan 8.370 nan 0.000 0.495 122 F N 1.177 121.139 119.950 0.021 0.000 2.765 122 F HA 0.053 4.561 4.527 -0.030 0.000 0.302 122 F C 2.297 178.183 175.800 0.143 0.000 1.111 122 F CA 0.265 58.333 58.000 0.113 0.000 1.359 122 F CB 0.414 39.399 39.000 -0.026 0.000 1.097 122 F HN 0.380 nan 8.300 nan 0.000 0.577 123 T N -4.661 109.974 114.554 0.135 0.000 3.022 123 T HA 0.021 4.353 4.350 -0.029 0.000 0.250 123 T C 1.948 176.610 174.700 -0.063 0.000 1.060 123 T CA 0.709 62.871 62.100 0.103 0.000 1.013 123 T CB -0.420 68.476 68.868 0.046 0.000 0.982 123 T HN 0.095 nan 8.240 nan 0.000 0.508 124 V N 1.183 120.926 119.914 -0.285 0.000 2.287 124 V HA -0.115 3.987 4.120 -0.029 0.000 0.248 124 V C 2.027 177.892 176.094 -0.382 0.000 1.053 124 V CA 1.916 63.953 62.300 -0.439 0.000 1.027 124 V CB -0.861 30.582 31.823 -0.634 0.000 0.646 124 V HN 0.500 nan 8.190 nan 0.000 0.447 125 F N 0.234 120.157 119.950 -0.046 0.000 2.259 125 F HA 0.007 4.519 4.527 -0.025 0.000 0.298 125 F C 2.386 178.138 175.800 -0.079 0.000 1.088 125 F CA 1.608 59.557 58.000 -0.085 0.000 1.358 125 F CB -1.354 37.532 39.000 -0.191 0.000 1.040 125 F HN 0.412 nan 8.300 nan 0.000 0.505 126 H N 0.722 119.760 119.070 -0.053 0.000 2.321 126 H HA -0.092 4.446 4.556 -0.030 0.000 0.300 126 H C 2.370 177.483 175.328 -0.359 0.000 1.087 126 H CA 1.450 57.291 56.048 -0.344 0.000 1.319 126 H CB 0.088 29.814 29.762 -0.059 0.000 1.379 126 H HN 0.134 nan 8.280 nan 0.000 0.501 127 R N -0.116 120.224 120.500 -0.268 0.000 2.081 127 R HA -0.123 4.199 4.340 -0.029 0.000 0.235 127 R C 2.677 178.857 176.300 -0.199 0.000 1.131 127 R CA 1.798 57.722 56.100 -0.293 0.000 0.960 127 R CB -0.083 30.084 30.300 -0.221 0.000 0.856 127 R HN 0.426 nan 8.270 nan 0.000 0.436 128 M N -0.392 119.130 119.600 -0.130 0.000 2.086 128 M HA -0.142 4.321 4.480 -0.029 0.000 0.261 128 M C 2.252 178.490 176.300 -0.103 0.000 1.067 128 M CA 1.519 56.772 55.300 -0.077 0.000 1.116 128 M CB -0.151 32.453 32.600 0.007 0.000 1.348 128 M HN 0.021 nan 8.290 nan 0.000 0.407 129 S N 0.342 115.949 115.700 -0.154 0.000 2.453 129 S HA -0.078 4.374 4.470 -0.029 0.000 0.231 129 S C 1.987 176.480 174.600 -0.178 0.000 1.005 129 S CA 1.353 59.456 58.200 -0.162 0.000 0.949 129 S CB -0.316 62.705 63.200 -0.298 0.000 0.774 129 S HN 0.618 nan 8.310 nan 0.000 0.510 130 S N 2.434 118.003 115.700 -0.219 0.000 2.442 130 S HA -0.061 4.391 4.470 -0.029 0.000 0.236 130 S C 1.482 175.993 174.600 -0.148 0.000 1.007 130 S CA 0.783 58.887 58.200 -0.159 0.000 0.965 130 S CB -0.454 62.633 63.200 -0.189 0.000 0.773 130 S HN 0.476 nan 8.310 nan 0.000 0.504 131 N N 2.033 120.635 118.700 -0.164 0.000 2.381 131 N HA 0.040 4.763 4.740 -0.029 0.000 0.182 131 N C 1.327 176.651 175.510 -0.310 0.000 1.025 131 N CA 1.543 54.480 53.050 -0.187 0.000 0.888 131 N CB -0.185 38.218 38.487 -0.141 0.000 0.965 131 N HN 0.816 nan 8.380 nan 0.000 0.438 132 I N -3.044 117.345 120.570 -0.301 0.000 3.658 132 I HA 0.365 4.518 4.170 -0.029 0.000 0.328 132 I C -0.569 175.378 176.117 -0.283 0.000 1.567 132 I CA -0.390 60.628 61.300 -0.470 0.000 1.078 132 I CB 0.500 38.333 38.000 -0.278 0.000 1.267 132 I HN -0.296 nan 8.210 nan 0.000 0.495 133 S N 0.757 116.367 115.700 -0.150 0.000 2.548 133 S HA 0.287 4.739 4.470 -0.029 0.000 0.286 133 S C 0.582 175.288 174.600 0.177 0.000 1.098 133 S CA -0.428 57.835 58.200 0.105 0.000 0.930 133 S CB 2.683 65.958 63.200 0.125 0.000 1.070 133 S HN 0.349 nan 8.310 nan 0.000 0.480 134 E N 1.653 122.013 120.200 0.266 0.000 2.072 134 E HA -0.034 4.298 4.350 -0.029 0.000 0.191 134 E C 0.683 177.363 176.600 0.133 0.000 0.985 134 E CA 1.428 57.950 56.400 0.203 0.000 0.801 134 E CB 0.229 30.016 29.700 0.145 0.000 0.750 134 E HN 0.567 nan 8.360 nan 0.000 0.452 135 T N -1.991 112.644 114.554 0.135 0.000 2.739 135 T HA 0.536 4.868 4.350 -0.029 0.000 0.303 135 T C -1.460 173.335 174.700 0.157 0.000 1.389 135 T CA -0.148 62.024 62.100 0.120 0.000 1.001 135 T CB 1.196 70.127 68.868 0.105 0.000 1.436 135 T HN 0.189 nan 8.240 nan 0.000 0.500 136 T N -0.673 113.983 114.554 0.170 0.000 2.864 136 T HA 0.867 5.199 4.350 -0.029 0.000 0.299 136 T C -1.378 173.448 174.700 0.209 0.000 1.166 136 T CA -0.455 61.799 62.100 0.256 0.000 1.007 136 T CB 1.551 70.640 68.868 0.369 0.000 1.219 136 T HN 1.223 nan 8.240 nan 0.000 0.506 137 A N 1.787 124.717 122.820 0.184 0.000 2.459 137 A HA 0.741 5.043 4.320 -0.029 0.000 0.296 137 A C -0.930 176.654 177.584 -0.000 0.000 1.039 137 A CA -0.793 51.298 52.037 0.090 0.000 0.698 137 A CB 1.738 20.767 19.000 0.048 0.000 1.261 137 A HN 1.011 nan 8.150 nan 0.000 0.405 138 M N 4.489 124.074 119.600 -0.024 0.000 2.036 138 M HA 0.468 4.931 4.480 -0.029 0.000 0.337 138 M C -1.238 175.042 176.300 -0.033 0.000 1.012 138 M CA -0.975 54.271 55.300 -0.091 0.000 0.962 138 M CB 0.098 32.640 32.600 -0.095 0.000 1.423 138 M HN 0.506 nan 8.290 nan 0.000 0.405 139 I N 5.193 125.732 120.570 -0.052 0.000 2.505 139 I HA 0.138 4.291 4.170 -0.029 0.000 0.287 139 I C 1.106 177.194 176.117 -0.048 0.000 1.104 139 I CA 0.429 61.702 61.300 -0.046 0.000 1.387 139 I CB -0.076 37.889 38.000 -0.058 0.000 1.404 139 I HN 0.869 nan 8.210 nan 0.000 0.528 140 T N 0.200 114.731 114.554 -0.038 0.000 2.955 140 T HA 0.114 4.446 4.350 -0.029 0.000 0.251 140 T C 0.448 175.121 174.700 -0.045 0.000 1.002 140 T CA -0.197 61.877 62.100 -0.045 0.000 0.970 140 T CB 0.429 69.275 68.868 -0.037 0.000 1.091 140 T HN 0.405 nan 8.240 nan 0.000 0.495 141 D N 0.933 121.309 120.400 -0.041 0.000 2.392 141 D HA 0.315 4.937 4.640 -0.029 0.000 0.228 141 D C 0.817 177.084 176.300 -0.054 0.000 1.074 141 D CA -0.869 53.106 54.000 -0.043 0.000 0.838 141 D CB 1.344 42.124 40.800 -0.034 0.000 1.067 141 D HN 0.016 nan 8.370 nan 0.000 0.511 142 I N 4.334 124.869 120.570 -0.058 0.000 2.335 142 I HA -0.217 3.935 4.170 -0.029 0.000 0.251 142 I C 1.418 177.486 176.117 -0.081 0.000 1.129 142 I CA 1.247 62.504 61.300 -0.071 0.000 1.402 142 I CB -0.112 37.850 38.000 -0.064 0.000 1.069 142 I HN 0.370 nan 8.210 nan 0.000 0.424 143 N N -0.326 118.335 118.700 -0.064 0.000 2.331 143 N HA -0.076 4.646 4.740 -0.029 0.000 0.180 143 N C 1.669 177.139 175.510 -0.068 0.000 1.019 143 N CA 1.688 54.701 53.050 -0.063 0.000 0.881 143 N CB -0.425 38.035 38.487 -0.044 0.000 0.972 143 N HN 0.577 nan 8.380 nan 0.000 0.435 144 T N -3.121 111.396 114.554 -0.062 0.000 3.023 144 T HA 0.430 4.762 4.350 -0.029 0.000 0.253 144 T C 1.851 176.506 174.700 -0.074 0.000 1.038 144 T CA 0.287 62.353 62.100 -0.057 0.000 0.962 144 T CB 0.274 69.122 68.868 -0.033 0.000 1.018 144 T HN 0.063 nan 8.240 nan 0.000 0.521 145 A N 3.161 125.923 122.820 -0.098 0.000 1.892 145 A HA 0.061 4.363 4.320 -0.029 0.000 0.218 145 A C 0.183 177.670 177.584 -0.162 0.000 1.188 145 A CA 1.430 53.400 52.037 -0.113 0.000 0.631 145 A CB -1.671 17.256 19.000 -0.121 0.000 0.822 145 A HN 0.468 nan 8.150 nan 0.000 0.447 146 P HA -0.148 nan 4.420 nan 0.000 0.215 146 P C 1.721 178.968 177.300 -0.088 0.000 1.153 146 P CA 2.000 64.822 63.100 -0.464 0.000 0.853 146 P CB -0.136 31.149 31.700 -0.692 0.000 0.788 147 A N -0.195 122.586 122.820 -0.065 0.000 1.933 147 A HA -0.206 4.096 4.320 -0.029 0.000 0.218 147 A C 2.216 179.812 177.584 0.020 0.000 1.175 147 A CA 1.488 53.525 52.037 0.001 0.000 0.628 147 A CB -1.017 17.978 19.000 -0.008 0.000 0.814 147 A HN 0.074 nan 8.150 nan 0.000 0.444 148 E N -0.129 120.071 120.200 0.001 0.000 2.107 148 E HA -0.094 4.239 4.350 -0.029 0.000 0.191 148 E C 1.987 178.607 176.600 0.033 0.000 0.982 148 E CA 0.851 57.260 56.400 0.015 0.000 0.809 148 E CB -0.301 29.399 29.700 -0.001 0.000 0.756 148 E HN 0.727 nan 8.360 nan 0.000 0.459 149 I N 1.468 122.063 120.570 0.042 0.000 2.202 149 I HA -0.261 3.891 4.170 -0.029 0.000 0.242 149 I C 1.810 177.979 176.117 0.087 0.000 1.091 149 I CA 1.123 62.465 61.300 0.069 0.000 1.368 149 I CB -0.213 37.868 38.000 0.134 0.000 1.058 149 I HN -0.053 nan 8.210 nan 0.000 0.410 150 D N 0.457 120.928 120.400 0.119 0.000 2.149 150 D HA -0.211 4.411 4.640 -0.029 0.000 0.198 150 D C 2.181 178.521 176.300 0.067 0.000 0.990 150 D CA 1.061 55.117 54.000 0.092 0.000 0.839 150 D CB -0.306 40.557 40.800 0.106 0.000 0.948 150 D HN 0.223 nan 8.370 nan 0.000 0.460 151 R N 0.114 120.652 120.500 0.064 0.000 2.075 151 R HA -0.097 4.226 4.340 -0.029 0.000 0.232 151 R C 2.120 178.463 176.300 0.072 0.000 1.126 151 R CA 1.282 57.419 56.100 0.063 0.000 0.963 151 R CB -0.419 29.914 30.300 0.055 0.000 0.858 151 R HN 0.187 nan 8.270 nan 0.000 0.435 152 C N 0.443 119.784 119.300 0.068 0.000 2.432 152 C HA -0.063 4.380 4.460 -0.029 0.000 0.277 152 C C 2.574 177.615 174.990 0.085 0.000 1.249 152 C CA 0.544 59.608 59.018 0.076 0.000 1.725 152 C CB -0.822 26.954 27.740 0.059 0.000 2.028 152 C HN 0.518 nan 8.230 nan 0.000 0.477 153 I N 0.888 121.501 120.570 0.072 0.000 2.127 153 I HA -0.265 3.888 4.170 -0.029 0.000 0.241 153 I C 2.847 179.032 176.117 0.113 0.000 1.075 153 I CA 1.966 63.312 61.300 0.078 0.000 1.334 153 I CB -0.724 37.295 38.000 0.031 0.000 1.040 153 I HN 0.377 nan 8.210 nan 0.000 0.405 154 R N 0.801 121.358 120.500 0.094 0.000 2.091 154 R HA -0.179 4.143 4.340 -0.029 0.000 0.238 154 R C 2.175 178.575 176.300 0.166 0.000 1.136 154 R CA 2.276 58.451 56.100 0.126 0.000 0.959 154 R CB -0.457 29.898 30.300 0.092 0.000 0.856 154 R HN 0.258 nan 8.270 nan 0.000 0.437 155 T N 0.147 114.778 114.554 0.129 0.000 2.777 155 T HA -0.070 4.262 4.350 -0.029 0.000 0.266 155 T C 1.681 176.457 174.700 0.127 0.000 1.040 155 T CA 1.768 63.939 62.100 0.118 0.000 1.141 155 T CB -0.256 68.673 68.868 0.102 0.000 0.868 155 T HN 0.414 nan 8.240 nan 0.000 0.444 156 T N 0.951 115.590 114.554 0.142 0.000 2.708 156 T HA -0.114 4.218 4.350 -0.029 0.000 0.266 156 T C 1.614 176.404 174.700 0.150 0.000 1.037 156 T CA 1.286 63.469 62.100 0.139 0.000 1.146 156 T CB -0.472 68.485 68.868 0.148 0.000 0.865 156 T HN 0.444 nan 8.240 nan 0.000 0.435 157 Y N 1.667 122.004 120.300 0.062 0.000 2.133 157 Y HA -0.089 4.442 4.550 -0.032 0.000 0.287 157 Y C 2.547 178.486 175.900 0.065 0.000 1.134 157 Y CA 1.309 59.444 58.100 0.059 0.000 1.133 157 Y CB -0.606 37.885 38.460 0.052 0.000 0.987 157 Y HN 0.044 nan 8.280 nan 0.000 0.502 158 V N -0.328 119.683 119.914 0.161 0.000 2.379 158 V HA -0.149 3.954 4.120 -0.029 0.000 0.245 158 V C 2.173 178.302 176.094 0.057 0.000 1.044 158 V CA 2.624 64.973 62.300 0.082 0.000 1.036 158 V CB -1.048 30.870 31.823 0.160 0.000 0.664 158 V HN 0.577 nan 8.190 nan 0.000 0.453 159 S N -1.333 114.413 115.700 0.076 0.000 2.461 159 S HA -0.078 4.374 4.470 -0.029 0.000 0.228 159 S C 1.178 175.857 174.600 0.131 0.000 1.005 159 S CA 0.693 58.943 58.200 0.083 0.000 0.942 159 S CB -0.417 62.814 63.200 0.052 0.000 0.776 159 S HN 0.757 nan 8.310 nan 0.000 0.514 160 Q N 0.839 120.670 119.800 0.052 0.000 2.460 160 Q HA -0.102 4.220 4.340 -0.029 0.000 0.311 160 Q C -0.861 175.115 176.000 -0.040 0.000 1.396 160 Q CA 0.828 56.627 55.803 -0.006 0.000 0.838 160 Q CB -1.210 27.466 28.738 -0.102 0.000 1.140 160 Q HN 0.637 nan 8.270 nan 0.000 0.415 161 R N -0.910 119.567 120.500 -0.039 0.000 2.740 161 R HA 0.566 4.889 4.340 -0.029 0.000 0.273 161 R C -2.581 173.750 176.300 0.051 0.000 0.998 161 R CA -2.246 53.799 56.100 -0.091 0.000 0.900 161 R CB 0.966 31.166 30.300 -0.166 0.000 1.223 161 R HN -0.142 nan 8.270 nan 0.000 0.466 162 P HA 0.086 nan 4.420 nan 0.000 0.267 162 P C -0.599 176.815 177.300 0.190 0.000 1.200 162 P CA -0.084 63.112 63.100 0.159 0.000 0.772 162 P CB 0.586 32.395 31.700 0.182 0.000 0.855 163 V N 3.274 123.302 119.914 0.190 0.000 2.876 163 V HA 0.373 4.476 4.120 -0.029 0.000 0.312 163 V C -1.046 175.191 176.094 0.239 0.000 1.085 163 V CA -0.637 61.782 62.300 0.198 0.000 0.945 163 V CB 1.978 33.890 31.823 0.149 0.000 1.017 163 V HN 0.402 nan 8.190 nan 0.000 0.428 164 Y N 4.802 125.156 120.300 0.090 0.000 2.341 164 Y HA 0.763 5.294 4.550 -0.032 0.000 0.338 164 Y C -1.034 174.858 175.900 -0.012 0.000 0.965 164 Y CA -0.845 57.281 58.100 0.043 0.000 1.108 164 Y CB 1.681 40.175 38.460 0.058 0.000 1.180 164 Y HN 0.569 nan 8.280 nan 0.000 0.458 165 L N 6.860 127.856 121.223 -0.379 0.000 2.342 165 L HA 0.740 5.062 4.340 -0.029 0.000 0.276 165 L C -0.481 176.115 176.870 -0.458 0.000 0.997 165 L CA -0.313 54.367 54.840 -0.267 0.000 0.838 165 L CB 1.256 43.227 42.059 -0.145 0.000 1.224 165 L HN 0.772 nan 8.230 nan 0.000 0.416 166 G N 5.806 114.399 108.800 -0.345 0.000 2.332 166 G HA2 0.582 4.524 3.960 -0.029 0.000 0.310 166 G HA3 0.582 4.524 3.960 -0.029 0.000 0.310 166 G C -1.137 173.672 174.900 -0.152 0.000 1.123 166 G CA -0.490 44.443 45.100 -0.277 0.000 0.873 166 G HN 0.569 nan 8.290 nan 0.000 0.460 167 L N 3.997 125.148 121.223 -0.120 0.000 2.345 167 L HA 0.293 4.615 4.340 -0.029 0.000 0.274 167 L C -2.327 174.503 176.870 -0.068 0.000 0.999 167 L CA -1.971 52.818 54.840 -0.085 0.000 0.849 167 L CB 2.713 44.726 42.059 -0.077 0.000 1.220 167 L HN 0.313 nan 8.230 nan 0.000 0.422 168 P HA -0.006 nan 4.420 nan 0.000 0.265 168 P C 0.568 177.839 177.300 -0.047 0.000 1.193 168 P CA 0.097 63.142 63.100 -0.092 0.000 0.765 168 P CB 1.093 32.725 31.700 -0.113 0.000 0.823 169 A N 4.600 127.410 122.820 -0.018 0.000 1.948 169 A HA -0.261 4.042 4.320 -0.029 0.000 0.220 169 A C 1.886 179.477 177.584 0.012 0.000 1.177 169 A CA 2.126 54.186 52.037 0.038 0.000 0.636 169 A CB -1.201 17.870 19.000 0.119 0.000 0.815 169 A HN 0.720 nan 8.150 nan 0.000 0.449 170 N N -0.196 118.496 118.700 -0.014 0.000 2.331 170 N HA -0.083 4.639 4.740 -0.029 0.000 0.180 170 N C 1.258 176.751 175.510 -0.027 0.000 1.019 170 N CA 1.319 54.357 53.050 -0.020 0.000 0.881 170 N CB -0.482 37.985 38.487 -0.034 0.000 0.972 170 N HN 0.299 nan 8.380 nan 0.000 0.435 171 L N 1.636 122.837 121.223 -0.038 0.000 2.217 171 L HA -0.015 4.307 4.340 -0.029 0.000 0.211 171 L C 2.677 179.527 176.870 -0.033 0.000 1.107 171 L CA 0.739 55.554 54.840 -0.041 0.000 0.783 171 L CB -1.427 40.599 42.059 -0.054 0.000 0.919 171 L HN 0.232 nan 8.230 nan 0.000 0.442 172 V N -3.382 116.519 119.914 -0.022 0.000 2.759 172 V HA -0.129 3.974 4.120 -0.029 0.000 0.256 172 V C 1.701 177.795 176.094 0.001 0.000 1.080 172 V CA 1.612 63.904 62.300 -0.012 0.000 1.101 172 V CB -0.559 31.266 31.823 0.002 0.000 0.698 172 V HN 0.270 nan 8.190 nan 0.000 0.477 173 D N 0.378 120.778 120.400 0.000 0.000 2.349 173 D HA 0.248 4.870 4.640 -0.029 0.000 0.215 173 D C 0.884 177.182 176.300 -0.002 0.000 1.016 173 D CA 0.201 54.203 54.000 0.005 0.000 0.870 173 D CB 0.053 40.857 40.800 0.006 0.000 0.917 173 D HN 0.442 nan 8.370 nan 0.000 0.524 174 L N 1.409 122.624 121.223 -0.014 0.000 2.426 174 L HA 0.114 4.437 4.340 -0.029 0.000 0.271 174 L C 1.100 177.957 176.870 -0.022 0.000 1.169 174 L CA -0.091 54.736 54.840 -0.021 0.000 0.836 174 L CB 0.596 42.635 42.059 -0.034 0.000 1.112 174 L HN -0.043 nan 8.230 nan 0.000 0.465 175 T N 0.194 114.736 114.554 -0.020 0.000 2.909 175 T HA 0.587 4.919 4.350 -0.029 0.000 0.289 175 T C -0.217 174.461 174.700 -0.036 0.000 1.005 175 T CA -0.760 61.331 62.100 -0.016 0.000 1.084 175 T CB 1.698 70.563 68.868 -0.005 0.000 0.975 175 T HN 0.469 nan 8.240 nan 0.000 0.509 176 V N -1.324 118.569 119.914 -0.035 0.000 2.962 176 V HA 0.796 4.899 4.120 -0.029 0.000 0.313 176 V C -3.165 172.917 176.094 -0.021 0.000 1.099 176 V CA -3.293 58.966 62.300 -0.068 0.000 0.971 176 V CB 1.644 33.357 31.823 -0.183 0.000 1.028 176 V HN 0.732 nan 8.190 nan 0.000 0.430 177 P HA 0.321 nan 4.420 nan 0.000 0.271 177 P C 0.716 178.049 177.300 0.056 0.000 1.226 177 P CA 0.308 63.416 63.100 0.013 0.000 0.765 177 P CB 1.293 32.996 31.700 0.006 0.000 0.835 178 A N 3.627 126.485 122.820 0.063 0.000 2.024 178 A HA -0.205 4.098 4.320 -0.029 0.000 0.220 178 A C 2.127 179.757 177.584 0.077 0.000 1.164 178 A CA 2.203 54.290 52.037 0.083 0.000 0.643 178 A CB -1.534 17.499 19.000 0.055 0.000 0.806 178 A HN 0.596 nan 8.150 nan 0.000 0.451 179 S N -0.701 115.032 115.700 0.056 0.000 2.469 179 S HA -0.085 4.367 4.470 -0.029 0.000 0.238 179 S C 1.609 176.247 174.600 0.063 0.000 0.998 179 S CA 1.213 59.441 58.200 0.046 0.000 0.957 179 S CB -0.457 62.761 63.200 0.031 0.000 0.764 179 S HN 0.222 nan 8.310 nan 0.000 0.514 180 L N 1.393 122.675 121.223 0.098 0.000 2.187 180 L HA 0.088 4.410 4.340 -0.029 0.000 0.213 180 L C 2.264 179.232 176.870 0.163 0.000 1.100 180 L CA 1.276 56.204 54.840 0.148 0.000 0.765 180 L CB -1.114 41.071 42.059 0.209 0.000 0.904 180 L HN 0.424 nan 8.230 nan 0.000 0.437 181 L N -1.168 120.128 121.223 0.121 0.000 2.291 181 L HA -0.157 4.166 4.340 -0.029 0.000 0.214 181 L C 1.900 178.767 176.870 -0.005 0.000 1.120 181 L CA 0.462 55.305 54.840 0.004 0.000 0.799 181 L CB -0.564 41.469 42.059 -0.043 0.000 0.925 181 L HN 0.212 nan 8.230 nan 0.000 0.446 182 D N -0.517 119.893 120.400 0.017 0.000 2.218 182 D HA -0.085 4.538 4.640 -0.029 0.000 0.204 182 D C 0.817 177.120 176.300 0.005 0.000 0.976 182 D CA 0.973 54.978 54.000 0.008 0.000 0.853 182 D CB -0.078 40.731 40.800 0.015 0.000 0.939 182 D HN 0.165 nan 8.370 nan 0.000 0.481 183 T N 2.440 117.002 114.554 0.013 0.000 2.744 183 T HA 0.370 4.702 4.350 -0.029 0.000 0.291 183 T C -2.399 172.302 174.700 0.002 0.000 0.957 183 T CA -1.433 60.674 62.100 0.012 0.000 1.002 183 T CB 2.031 70.913 68.868 0.023 0.000 0.919 183 T HN -0.134 nan 8.240 nan 0.000 0.468 184 P HA 0.276 nan 4.420 nan 0.000 0.274 184 P C -0.015 177.274 177.300 -0.018 0.000 1.231 184 P CA -0.602 62.483 63.100 -0.026 0.000 0.790 184 P CB 0.461 32.143 31.700 -0.029 0.000 0.951 185 I N 1.387 121.937 120.570 -0.035 0.000 2.752 185 I HA -0.032 4.120 4.170 -0.029 0.000 0.287 185 I C 0.968 177.074 176.117 -0.019 0.000 1.188 185 I CA 0.249 61.536 61.300 -0.021 0.000 1.427 185 I CB 0.058 38.032 38.000 -0.044 0.000 1.365 185 I HN 0.323 nan 8.210 nan 0.000 0.585 186 D N 6.826 127.232 120.400 0.010 0.000 2.339 186 D HA 0.151 4.773 4.640 -0.029 0.000 0.256 186 D C 0.217 176.539 176.300 0.036 0.000 1.214 186 D CA 0.235 54.250 54.000 0.026 0.000 0.877 186 D CB 0.812 41.637 40.800 0.042 0.000 1.111 186 D HN 0.377 nan 8.370 nan 0.000 0.478 187 L N 2.642 123.885 121.223 0.034 0.000 2.857 187 L HA 0.127 4.449 4.340 -0.029 0.000 0.249 187 L C 0.735 177.712 176.870 0.180 0.000 1.172 187 L CA -0.282 54.607 54.840 0.081 0.000 0.980 187 L CB 0.109 42.106 42.059 -0.103 0.000 1.299 187 L HN 0.275 nan 8.230 nan 0.000 0.535 188 S N -0.103 115.683 115.700 0.143 0.000 2.646 188 S HA 0.607 5.060 4.470 -0.029 0.000 0.276 188 S C -0.192 174.513 174.600 0.176 0.000 1.222 188 S CA -0.716 57.589 58.200 0.176 0.000 1.014 188 S CB 1.617 64.914 63.200 0.161 0.000 0.991 188 S HN 0.075 nan 8.310 nan 0.000 0.533 189 L N 1.478 122.829 121.223 0.213 0.000 2.418 189 L HA 0.379 4.702 4.340 -0.029 0.000 0.265 189 L C 0.710 177.757 176.870 0.295 0.000 1.143 189 L CA -0.709 54.256 54.840 0.209 0.000 0.809 189 L CB 0.580 42.709 42.059 0.117 0.000 1.124 189 L HN 0.674 nan 8.230 nan 0.000 0.456 190 K N 1.947 122.486 120.400 0.231 0.000 2.202 190 K HA 0.312 4.615 4.320 -0.029 0.000 0.264 190 K C -2.315 174.463 176.600 0.297 0.000 1.010 190 K CA -1.637 54.770 56.287 0.200 0.000 0.940 190 K CB 0.160 32.734 32.500 0.124 0.000 0.983 190 K HN 0.248 nan 8.250 nan 0.000 0.475 191 P HA 0.026 nan 4.420 nan 0.000 0.272 191 P C -0.605 176.793 177.300 0.164 0.000 1.240 191 P CA -0.364 62.754 63.100 0.030 0.000 0.791 191 P CB 0.417 32.041 31.700 -0.127 0.000 0.978 192 N N 0.643 119.468 118.700 0.207 0.000 2.415 192 N HA -0.011 4.711 4.740 -0.029 0.000 0.248 192 N C -0.105 175.465 175.510 0.099 0.000 1.271 192 N CA 0.100 53.252 53.050 0.171 0.000 0.913 192 N CB -0.260 38.337 38.487 0.185 0.000 1.129 192 N HN 0.508 nan 8.380 nan 0.000 0.444 193 D N 0.863 121.321 120.400 0.097 0.000 2.502 193 D HA 0.005 4.627 4.640 -0.029 0.000 0.249 193 D C -1.497 174.843 176.300 0.067 0.000 1.188 193 D CA -0.913 53.133 54.000 0.077 0.000 0.890 193 D CB 0.736 41.587 40.800 0.085 0.000 1.140 193 D HN 0.250 nan 8.370 nan 0.000 0.505 194 P HA -0.182 nan 4.420 nan 0.000 0.216 194 P C 0.805 178.130 177.300 0.043 0.000 1.154 194 P CA 1.177 64.298 63.100 0.036 0.000 0.865 194 P CB 0.216 31.930 31.700 0.024 0.000 0.789 195 E N -1.140 119.091 120.200 0.052 0.000 2.076 195 E HA -0.051 4.281 4.350 -0.029 0.000 0.190 195 E C 2.101 178.750 176.600 0.082 0.000 0.979 195 E CA 0.999 57.435 56.400 0.059 0.000 0.807 195 E CB -0.624 29.111 29.700 0.060 0.000 0.761 195 E HN 0.041 nan 8.360 nan 0.000 0.454 196 A N 0.940 123.822 122.820 0.104 0.000 1.877 196 A HA -0.259 4.043 4.320 -0.029 0.000 0.216 196 A C 2.120 179.755 177.584 0.084 0.000 1.186 196 A CA 1.792 53.921 52.037 0.155 0.000 0.620 196 A CB -0.578 18.529 19.000 0.179 0.000 0.822 196 A HN 0.317 nan 8.150 nan 0.000 0.443 197 E N -0.286 119.951 120.200 0.062 0.000 2.051 197 E HA -0.258 4.075 4.350 -0.029 0.000 0.192 197 E C 2.065 178.663 176.600 -0.003 0.000 0.991 197 E CA 1.347 57.764 56.400 0.028 0.000 0.799 197 E CB -0.220 29.519 29.700 0.065 0.000 0.748 197 E HN 0.754 nan 8.360 nan 0.000 0.449 198 E N 0.543 120.753 120.200 0.017 0.000 2.118 198 E HA -0.271 4.062 4.350 -0.029 0.000 0.195 198 E C 2.011 178.608 176.600 -0.004 0.000 0.992 198 E CA 1.369 57.776 56.400 0.010 0.000 0.804 198 E CB -0.054 29.659 29.700 0.022 0.000 0.741 198 E HN 0.319 nan 8.360 nan 0.000 0.458 199 E N -0.146 120.054 120.200 0.001 0.000 2.047 199 E HA -0.145 4.188 4.350 -0.029 0.000 0.191 199 E C 2.186 178.690 176.600 -0.160 0.000 0.987 199 E CA 1.139 57.539 56.400 0.001 0.000 0.799 199 E CB 0.167 29.945 29.700 0.130 0.000 0.752 199 E HN 0.183 nan 8.360 nan 0.000 0.449 200 V N 1.920 121.614 119.914 -0.367 0.000 2.252 200 V HA -0.323 3.779 4.120 -0.029 0.000 0.249 200 V C 2.425 178.397 176.094 -0.204 0.000 1.056 200 V CA 1.507 63.502 62.300 -0.509 0.000 1.022 200 V CB -0.478 31.059 31.823 -0.476 0.000 0.641 200 V HN 0.358 nan 8.190 nan 0.000 0.445 201 I N -0.202 120.315 120.570 -0.089 0.000 2.099 201 I HA -0.172 3.980 4.170 -0.029 0.000 0.239 201 I C 2.643 178.753 176.117 -0.012 0.000 1.066 201 I CA 1.532 62.822 61.300 -0.016 0.000 1.324 201 I CB -1.547 36.457 38.000 0.008 0.000 1.037 201 I HN 0.361 nan 8.210 nan 0.000 0.401 202 E N 0.780 120.972 120.200 -0.013 0.000 2.097 202 E HA -0.247 4.085 4.350 -0.029 0.000 0.196 202 E C 1.996 178.597 176.600 0.002 0.000 1.000 202 E CA 1.402 57.803 56.400 0.002 0.000 0.804 202 E CB -0.689 29.017 29.700 0.010 0.000 0.740 202 E HN 0.542 nan 8.360 nan 0.000 0.454 203 N N -0.125 118.564 118.700 -0.020 0.000 2.039 203 N HA -0.140 4.583 4.740 -0.029 0.000 0.193 203 N C 1.912 177.415 175.510 -0.012 0.000 1.044 203 N CA 1.671 54.713 53.050 -0.013 0.000 0.847 203 N CB -0.025 38.434 38.487 -0.046 0.000 1.030 203 N HN -0.072 nan 8.380 nan 0.000 0.422 204 V N 0.678 120.574 119.914 -0.030 0.000 2.332 204 V HA -0.200 3.902 4.120 -0.029 0.000 0.248 204 V C 2.127 178.245 176.094 0.040 0.000 1.055 204 V CA 1.171 63.476 62.300 0.008 0.000 1.038 204 V CB -0.579 31.270 31.823 0.043 0.000 0.651 204 V HN 0.297 nan 8.190 nan 0.000 0.450 205 L N -0.183 121.061 121.223 0.036 0.000 2.013 205 L HA -0.223 4.100 4.340 -0.029 0.000 0.212 205 L C 2.526 179.422 176.870 0.042 0.000 1.073 205 L CA 2.089 56.954 54.840 0.042 0.000 0.753 205 L CB -1.202 40.875 42.059 0.031 0.000 0.890 205 L HN 0.413 nan 8.230 nan 0.000 0.432 206 Q N -0.568 119.251 119.800 0.032 0.000 2.050 206 Q HA -0.164 4.158 4.340 -0.029 0.000 0.202 206 Q C 2.263 178.281 176.000 0.029 0.000 0.980 206 Q CA 1.667 57.488 55.803 0.030 0.000 0.840 206 Q CB -0.409 28.344 28.738 0.026 0.000 0.898 206 Q HN 0.488 nan 8.270 nan 0.000 0.424 207 L N -0.284 120.953 121.223 0.024 0.000 2.013 207 L HA -0.230 4.092 4.340 -0.029 0.000 0.212 207 L C 2.406 179.287 176.870 0.017 0.000 1.073 207 L CA 1.406 56.255 54.840 0.015 0.000 0.753 207 L CB -0.561 41.503 42.059 0.007 0.000 0.890 207 L HN 0.309 nan 8.230 nan 0.000 0.432 208 I N -0.396 120.204 120.570 0.050 0.000 2.226 208 I HA -0.306 3.846 4.170 -0.029 0.000 0.245 208 I C 2.540 178.711 176.117 0.089 0.000 1.100 208 I CA 1.368 62.723 61.300 0.092 0.000 1.374 208 I CB -0.292 37.815 38.000 0.178 0.000 1.057 208 I HN 0.215 nan 8.210 nan 0.000 0.413 209 K N 0.381 120.826 120.400 0.075 0.000 2.209 209 K HA -0.175 4.127 4.320 -0.029 0.000 0.204 209 K C 1.810 178.444 176.600 0.056 0.000 1.048 209 K CA 1.257 57.587 56.287 0.072 0.000 0.940 209 K CB -0.000 32.532 32.500 0.053 0.000 0.729 209 K HN 0.389 nan 8.250 nan 0.000 0.451 210 E N -0.144 120.077 120.200 0.035 0.000 2.364 210 E HA 0.078 4.410 4.350 -0.029 0.000 0.196 210 E C -0.123 176.480 176.600 0.005 0.000 0.990 210 E CA -0.240 56.172 56.400 0.020 0.000 0.886 210 E CB 0.536 30.242 29.700 0.010 0.000 0.866 210 E HN 0.165 nan 8.360 nan 0.000 0.493 211 A N 1.444 124.255 122.820 -0.015 0.000 2.409 211 A HA 0.085 4.388 4.320 -0.029 0.000 0.262 211 A C 0.838 178.405 177.584 -0.028 0.000 1.113 211 A CA -0.177 51.823 52.037 -0.062 0.000 0.790 211 A CB 0.433 19.340 19.000 -0.154 0.000 1.046 211 A HN -0.054 nan 8.150 nan 0.000 0.496 212 K N 1.282 121.672 120.400 -0.016 0.000 2.166 212 K HA 0.007 4.309 4.320 -0.029 0.000 0.201 212 K C 0.229 176.868 176.600 0.064 0.000 1.052 212 K CA 0.833 57.138 56.287 0.030 0.000 0.969 212 K CB 0.074 32.574 32.500 0.001 0.000 0.761 212 K HN 0.685 nan 8.250 nan 0.000 0.459 213 N N 1.353 120.039 118.700 -0.024 0.000 2.757 213 N HA 0.143 4.866 4.740 -0.029 0.000 0.296 213 N C -2.866 172.528 175.510 -0.194 0.000 1.874 213 N CA -2.057 50.969 53.050 -0.039 0.000 0.885 213 N CB 0.799 39.260 38.487 -0.045 0.000 1.242 213 N HN -0.085 nan 8.380 nan 0.000 0.488 214 P HA 0.178 nan 4.420 nan 0.000 0.279 214 P C -0.610 176.402 177.300 -0.480 0.000 1.239 214 P CA -0.263 62.477 63.100 -0.600 0.000 0.789 214 P CB 1.998 32.972 31.700 -1.210 0.000 0.933 215 V N 4.526 124.281 119.914 -0.265 0.000 2.823 215 V HA 0.417 4.519 4.120 -0.029 0.000 0.312 215 V C 0.309 176.408 176.094 0.009 0.000 1.072 215 V CA -0.869 61.390 62.300 -0.069 0.000 0.937 215 V CB 2.212 33.951 31.823 -0.140 0.000 1.013 215 V HN 0.390 nan 8.190 nan 0.000 0.430 216 I N 4.403 125.048 120.570 0.123 0.000 2.412 216 I HA 0.482 4.634 4.170 -0.029 0.000 0.296 216 I C -0.645 175.552 176.117 0.133 0.000 0.987 216 I CA -0.437 60.926 61.300 0.104 0.000 1.180 216 I CB 1.599 39.648 38.000 0.080 0.000 1.340 216 I HN 0.282 nan 8.210 nan 0.000 0.455 217 L N 5.967 127.243 121.223 0.088 0.000 2.372 217 L HA 0.687 5.009 4.340 -0.029 0.000 0.273 217 L C -0.622 176.312 176.870 0.106 0.000 0.989 217 L CA -0.483 54.423 54.840 0.109 0.000 0.841 217 L CB 1.458 43.544 42.059 0.046 0.000 1.225 217 L HN 0.736 nan 8.230 nan 0.000 0.414 218 A N 3.627 126.515 122.820 0.113 0.000 2.276 218 A HA 0.576 4.878 4.320 -0.029 0.000 0.316 218 A C -0.856 176.778 177.584 0.083 0.000 1.229 218 A CA -0.474 51.607 52.037 0.073 0.000 0.851 218 A CB 1.080 20.113 19.000 0.056 0.000 1.165 218 A HN 0.736 nan 8.150 nan 0.000 0.513 219 D N 1.401 121.836 120.400 0.058 0.000 2.689 219 D HA 0.646 5.269 4.640 -0.029 0.000 0.255 219 D C 1.450 177.756 176.300 0.009 0.000 1.113 219 D CA 0.232 54.267 54.000 0.059 0.000 1.115 219 D CB 1.696 42.550 40.800 0.091 0.000 1.334 219 D HN 0.406 nan 8.370 nan 0.000 0.621 220 A N -0.202 122.614 122.820 -0.006 0.000 1.903 220 A HA -0.221 4.081 4.320 -0.029 0.000 0.219 220 A C 2.314 179.855 177.584 -0.071 0.000 1.191 220 A CA 2.134 54.143 52.037 -0.047 0.000 0.638 220 A CB -1.122 17.840 19.000 -0.064 0.000 0.823 220 A HN 0.639 nan 8.150 nan 0.000 0.451 221 C N -1.865 117.400 119.300 -0.058 0.000 2.500 221 C HA -0.014 4.428 4.460 -0.029 0.000 0.273 221 C C 2.816 177.809 174.990 0.006 0.000 1.428 221 C CA 0.019 59.029 59.018 -0.015 0.000 1.766 221 C CB -2.107 25.660 27.740 0.044 0.000 1.817 221 C HN 0.804 nan 8.230 nan 0.000 0.543 222 C N 0.260 119.546 119.300 -0.023 0.000 2.413 222 C HA -0.119 4.324 4.460 -0.029 0.000 0.276 222 C C 3.147 178.119 174.990 -0.030 0.000 1.236 222 C CA 2.138 61.138 59.018 -0.030 0.000 1.735 222 C CB -1.301 26.422 27.740 -0.029 0.000 2.031 222 C HN 0.638 nan 8.230 nan 0.000 0.474 223 S N -0.274 115.403 115.700 -0.039 0.000 2.335 223 S HA -0.055 4.397 4.470 -0.029 0.000 0.217 223 S C 2.159 176.727 174.600 -0.054 0.000 1.032 223 S CA 0.901 59.081 58.200 -0.034 0.000 0.985 223 S CB -0.331 62.832 63.200 -0.061 0.000 0.896 223 S HN 0.620 nan 8.310 nan 0.000 0.445 224 R N 0.476 120.902 120.500 -0.124 0.000 2.120 224 R HA 0.007 4.329 4.340 -0.029 0.000 0.234 224 R C 0.795 176.813 176.300 -0.470 0.000 1.123 224 R CA 1.366 57.299 56.100 -0.278 0.000 0.975 224 R CB -1.185 28.893 30.300 -0.371 0.000 0.866 224 R HN 0.614 nan 8.270 nan 0.000 0.446 225 H N -0.535 118.507 119.070 -0.046 0.000 2.469 225 H HA 0.121 4.661 4.556 -0.026 0.000 0.286 225 H C -0.619 174.662 175.328 -0.079 0.000 1.106 225 H CA -0.261 55.751 56.048 -0.060 0.000 1.055 225 H CB 0.310 30.044 29.762 -0.046 0.000 1.618 225 H HN 0.020 nan 8.280 nan 0.000 0.559 226 D N 0.401 120.786 120.400 -0.025 0.000 2.800 226 D HA -0.189 4.434 4.640 -0.029 0.000 0.232 226 D C 0.423 176.700 176.300 -0.039 0.000 1.137 226 D CA 0.777 54.758 54.000 -0.032 0.000 0.718 226 D CB -1.066 39.705 40.800 -0.047 0.000 1.084 226 D HN 0.538 nan 8.370 nan 0.000 0.432 227 A N -0.132 122.662 122.820 -0.044 0.000 2.545 227 A HA 0.224 4.526 4.320 -0.029 0.000 0.277 227 A C 1.769 179.311 177.584 -0.070 0.000 1.301 227 A CA 0.017 52.010 52.037 -0.074 0.000 0.935 227 A CB 0.244 19.180 19.000 -0.107 0.000 1.093 227 A HN 0.277 nan 8.150 nan 0.000 0.519 228 K N 0.074 120.449 120.400 -0.042 0.000 2.057 228 K HA -0.057 4.245 4.320 -0.029 0.000 0.206 228 K C 2.228 178.804 176.600 -0.040 0.000 1.050 228 K CA 1.287 57.554 56.287 -0.034 0.000 0.935 228 K CB -0.174 32.323 32.500 -0.005 0.000 0.715 228 K HN 0.437 nan 8.250 nan 0.000 0.439 229 A N 1.486 124.287 122.820 -0.033 0.000 1.933 229 A HA -0.204 4.098 4.320 -0.029 0.000 0.218 229 A C 1.833 179.385 177.584 -0.053 0.000 1.175 229 A CA 1.683 53.701 52.037 -0.032 0.000 0.628 229 A CB -0.330 18.659 19.000 -0.018 0.000 0.814 229 A HN 0.198 nan 8.150 nan 0.000 0.444 230 E N -0.663 119.494 120.200 -0.073 0.000 2.072 230 E HA -0.050 4.282 4.350 -0.029 0.000 0.190 230 E C 2.117 178.638 176.600 -0.131 0.000 0.982 230 E CA 1.624 57.961 56.400 -0.104 0.000 0.803 230 E CB -0.591 29.028 29.700 -0.134 0.000 0.755 230 E HN 0.546 nan 8.360 nan 0.000 0.453 231 T N 0.807 115.283 114.554 -0.129 0.000 2.777 231 T HA -0.157 4.176 4.350 -0.029 0.000 0.266 231 T C 1.778 176.410 174.700 -0.113 0.000 1.040 231 T CA 1.441 63.463 62.100 -0.130 0.000 1.141 231 T CB -0.168 68.639 68.868 -0.101 0.000 0.868 231 T HN 0.105 nan 8.240 nan 0.000 0.444 232 K N 1.194 121.541 120.400 -0.089 0.000 2.059 232 K HA -0.211 4.091 4.320 -0.029 0.000 0.212 232 K C 2.195 178.740 176.600 -0.092 0.000 1.050 232 K CA 1.620 57.857 56.287 -0.083 0.000 0.927 232 K CB -0.068 32.404 32.500 -0.047 0.000 0.714 232 K HN 0.204 nan 8.250 nan 0.000 0.447 233 K N 0.320 120.670 120.400 -0.083 0.000 2.097 233 K HA -0.146 4.156 4.320 -0.029 0.000 0.206 233 K C 2.074 178.605 176.600 -0.116 0.000 1.049 233 K CA 1.214 57.453 56.287 -0.081 0.000 0.933 233 K CB -0.174 32.284 32.500 -0.069 0.000 0.717 233 K HN 0.110 nan 8.250 nan 0.000 0.442 234 L N 1.262 122.399 121.223 -0.143 0.000 2.083 234 L HA -0.136 4.187 4.340 -0.029 0.000 0.209 234 L C 1.807 178.542 176.870 -0.225 0.000 1.083 234 L CA 1.545 56.277 54.840 -0.180 0.000 0.752 234 L CB -0.115 41.836 42.059 -0.180 0.000 0.899 234 L HN 0.140 nan 8.230 nan 0.000 0.433 235 I N -0.681 119.766 120.570 -0.206 0.000 2.233 235 I HA -0.247 3.905 4.170 -0.029 0.000 0.243 235 I C 2.168 178.147 176.117 -0.230 0.000 1.093 235 I CA 1.530 62.677 61.300 -0.254 0.000 1.380 235 I CB -0.455 37.354 38.000 -0.320 0.000 1.067 235 I HN 0.315 nan 8.210 nan 0.000 0.413 236 D N 1.164 121.475 120.400 -0.148 0.000 2.084 236 D HA -0.171 4.452 4.640 -0.029 0.000 0.194 236 D C 2.226 178.486 176.300 -0.066 0.000 0.990 236 D CA 1.483 55.469 54.000 -0.024 0.000 0.826 236 D CB -0.042 40.769 40.800 0.019 0.000 0.971 236 D HN 0.204 nan 8.370 nan 0.000 0.453 237 L N -0.276 120.875 121.223 -0.119 0.000 2.141 237 L HA -0.051 4.271 4.340 -0.029 0.000 0.209 237 L C 2.560 179.292 176.870 -0.231 0.000 1.094 237 L CA 1.531 56.289 54.840 -0.137 0.000 0.763 237 L CB -0.722 41.263 42.059 -0.123 0.000 0.908 237 L HN 0.285 nan 8.230 nan 0.000 0.437 238 T N -5.295 109.014 114.554 -0.409 0.000 3.044 238 T HA -0.040 4.293 4.350 -0.029 0.000 0.255 238 T C 1.088 175.428 174.700 -0.600 0.000 1.073 238 T CA -0.047 61.570 62.100 -0.804 0.000 1.125 238 T CB 0.178 68.030 68.868 -1.694 0.000 0.908 238 T HN 0.240 nan 8.240 nan 0.000 0.480 239 Q N 0.256 119.887 119.800 -0.282 0.000 2.481 239 Q HA -0.133 4.189 4.340 -0.029 0.000 0.258 239 Q C -0.809 175.266 176.000 0.124 0.000 0.961 239 Q CA 0.501 56.305 55.803 0.002 0.000 1.121 239 Q CB -2.501 26.334 28.738 0.163 0.000 1.503 239 Q HN 0.577 nan 8.270 nan 0.000 0.544 240 F N 0.922 120.755 119.950 -0.195 0.000 2.459 240 F HA 0.261 4.770 4.527 -0.030 0.000 0.346 240 F C -1.284 174.444 175.800 -0.120 0.000 1.128 240 F CA -2.670 55.172 58.000 -0.263 0.000 1.268 240 F CB -0.678 38.139 39.000 -0.304 0.000 1.161 240 F HN -0.170 nan 8.300 nan 0.000 0.583 241 P HA 0.190 nan 4.420 nan 0.000 0.264 241 P C -1.086 176.129 177.300 -0.142 0.000 1.183 241 P CA 0.111 63.182 63.100 -0.049 0.000 0.763 241 P CB 0.458 32.218 31.700 0.101 0.000 0.807 242 A N 3.652 126.224 122.820 -0.414 0.000 2.318 242 A HA 0.737 5.040 4.320 -0.029 0.000 0.317 242 A C -1.042 176.182 177.584 -0.601 0.000 1.159 242 A CA -0.379 51.496 52.037 -0.270 0.000 0.799 242 A CB 0.309 19.240 19.000 -0.116 0.000 1.194 242 A HN 0.362 nan 8.150 nan 0.000 0.479 243 F N 0.919 120.799 119.950 -0.116 0.000 2.598 243 F HA 0.746 5.255 4.527 -0.030 0.000 0.327 243 F C 0.177 175.998 175.800 0.036 0.000 1.057 243 F CA -0.885 57.020 58.000 -0.159 0.000 0.957 243 F CB 2.246 41.142 39.000 -0.172 0.000 1.278 243 F HN 0.417 nan 8.300 nan 0.000 0.484 244 V N 0.621 120.708 119.914 0.289 0.000 2.876 244 V HA 0.627 4.730 4.120 -0.029 0.000 0.312 244 V C -0.546 175.666 176.094 0.197 0.000 1.085 244 V CA -0.482 61.964 62.300 0.243 0.000 0.945 244 V CB 2.413 34.398 31.823 0.270 0.000 1.017 244 V HN 0.933 nan 8.190 nan 0.000 0.428 245 T N 3.146 117.791 114.554 0.151 0.000 2.881 245 T HA 0.479 4.811 4.350 -0.029 0.000 0.278 245 T C -2.041 172.679 174.700 0.033 0.000 0.982 245 T CA -1.542 60.632 62.100 0.124 0.000 0.989 245 T CB 1.351 70.306 68.868 0.146 0.000 1.058 245 T HN 0.479 nan 8.240 nan 0.000 0.529 246 P HA -0.028 nan 4.420 nan 0.000 0.216 246 P C 1.587 178.838 177.300 -0.081 0.000 1.150 246 P CA 1.063 64.105 63.100 -0.097 0.000 0.837 246 P CB -0.005 31.596 31.700 -0.167 0.000 0.786 247 M N -1.571 118.001 119.600 -0.047 0.000 2.619 247 M HA 0.079 4.542 4.480 -0.029 0.000 0.251 247 M C 1.279 177.556 176.300 -0.038 0.000 1.106 247 M CA 1.091 56.367 55.300 -0.040 0.000 1.086 247 M CB -0.210 32.376 32.600 -0.023 0.000 1.465 247 M HN -0.075 nan 8.290 nan 0.000 0.506 248 G N -0.263 108.523 108.800 -0.023 0.000 3.324 248 G HA2 0.063 4.006 3.960 -0.029 0.000 0.251 248 G HA3 0.063 4.006 3.960 -0.029 0.000 0.251 248 G C 0.168 175.044 174.900 -0.039 0.000 1.072 248 G CA -0.415 44.668 45.100 -0.028 0.000 0.787 248 G HN 0.253 nan 8.290 nan 0.000 0.537 249 K N 0.747 121.115 120.400 -0.054 0.000 2.504 249 K HA 0.284 4.586 4.320 -0.029 0.000 0.278 249 K C 1.472 178.053 176.600 -0.032 0.000 1.025 249 K CA 1.294 57.527 56.287 -0.089 0.000 1.093 249 K CB -0.021 32.366 32.500 -0.188 0.000 0.873 249 K HN 0.330 nan 8.250 nan 0.000 0.483 250 G N 1.702 110.504 108.800 0.004 0.000 2.213 250 G HA2 -0.321 3.621 3.960 -0.029 0.000 0.226 250 G HA3 -0.321 3.621 3.960 -0.029 0.000 0.226 250 G C 0.752 175.621 174.900 -0.052 0.000 0.992 250 G CA 0.509 45.650 45.100 0.069 0.000 0.632 250 G HN 0.736 nan 8.290 nan 0.000 0.511 251 S N -0.113 115.549 115.700 -0.064 0.000 2.496 251 S HA 0.490 4.943 4.470 -0.029 0.000 0.224 251 S C 1.062 175.644 174.600 -0.030 0.000 0.996 251 S CA 0.856 59.026 58.200 -0.050 0.000 0.927 251 S CB -0.217 62.956 63.200 -0.045 0.000 0.774 251 S HN 1.620 nan 8.310 nan 0.000 0.524 252 I N -1.680 118.869 120.570 -0.034 0.000 2.785 252 I HA 0.629 4.781 4.170 -0.029 0.000 0.302 252 I C -1.700 174.338 176.117 -0.131 0.000 1.069 252 I CA -1.126 60.147 61.300 -0.045 0.000 1.045 252 I CB 1.522 39.532 38.000 0.017 0.000 1.236 252 I HN -0.313 nan 8.210 nan 0.000 0.429 253 D N 3.946 124.271 120.400 -0.124 0.000 2.343 253 D HA 0.137 4.759 4.640 -0.029 0.000 0.255 253 D C 0.490 176.571 176.300 -0.365 0.000 1.187 253 D CA 0.192 54.092 54.000 -0.165 0.000 0.875 253 D CB 1.617 42.390 40.800 -0.045 0.000 1.136 253 D HN 0.631 nan 8.370 nan 0.000 0.469 254 E N 1.180 121.040 120.200 -0.567 0.000 2.442 254 E HA -0.039 4.293 4.350 -0.029 0.000 0.195 254 E C 0.779 177.125 176.600 -0.423 0.000 1.030 254 E CA 0.387 56.158 56.400 -1.049 0.000 0.869 254 E CB 0.459 29.541 29.700 -1.030 0.000 0.857 254 E HN 0.152 nan 8.360 nan 0.000 0.505 255 K N 0.530 120.795 120.400 -0.226 0.000 2.387 255 K HA 0.063 4.365 4.320 -0.029 0.000 0.198 255 K C 0.353 176.985 176.600 0.054 0.000 1.022 255 K CA -0.042 56.226 56.287 -0.031 0.000 1.128 255 K CB -0.031 32.432 32.500 -0.063 0.000 0.853 255 K HN 0.173 nan 8.250 nan 0.000 0.523 256 H N 2.876 121.946 119.070 0.000 0.000 2.928 256 H HA 0.014 4.552 4.556 -0.030 0.000 0.338 256 H C -1.602 173.776 175.328 0.083 0.000 1.047 256 H CA -0.980 55.091 56.048 0.038 0.000 1.435 256 H CB 1.411 31.196 29.762 0.038 0.000 1.428 256 H HN -0.163 nan 8.280 nan 0.000 0.590 257 P HA -0.101 nan 4.420 nan 0.000 0.221 257 P C 0.981 178.395 177.300 0.190 0.000 1.145 257 P CA 1.023 64.156 63.100 0.056 0.000 0.795 257 P CB 0.358 32.032 31.700 -0.044 0.000 0.775 258 R N -1.777 118.979 120.500 0.428 0.000 2.317 258 R HA 0.169 4.492 4.340 -0.029 0.000 0.208 258 R C 0.478 176.793 176.300 0.026 0.000 0.914 258 R CA -0.474 55.748 56.100 0.204 0.000 1.060 258 R CB -1.115 29.284 30.300 0.166 0.000 1.015 258 R HN 0.260 nan 8.270 nan 0.000 0.498 259 F N 1.258 121.191 119.950 -0.027 0.000 2.541 259 F HA 0.228 4.737 4.527 -0.029 0.000 0.378 259 F C 1.294 176.938 175.800 -0.259 0.000 1.068 259 F CA -0.122 57.782 58.000 -0.159 0.000 1.199 259 F CB 0.894 39.873 39.000 -0.036 0.000 1.091 259 F HN 0.043 nan 8.300 nan 0.000 0.555 260 G N 3.194 111.163 108.800 -1.384 0.000 3.020 260 G HA2 0.470 4.412 3.960 -0.029 0.000 0.217 260 G HA3 0.470 4.412 3.960 -0.029 0.000 0.217 260 G C 0.405 174.810 174.900 -0.825 0.000 1.144 260 G CA 0.266 44.701 45.100 -1.109 0.000 0.760 260 G HN 1.332 nan 8.290 nan 0.000 0.548 261 G N -1.306 106.670 108.800 -1.374 0.000 2.353 261 G HA2 0.195 4.137 3.960 -0.029 0.000 0.424 261 G HA3 0.195 4.137 3.960 -0.029 0.000 0.424 261 G C -1.244 173.570 174.900 -0.144 0.000 1.320 261 G CA -0.432 44.365 45.100 -0.504 0.000 0.995 261 G HN 0.589 nan 8.290 nan 0.000 0.580 262 V N 1.013 120.988 119.914 0.101 0.000 2.408 262 V HA 0.459 4.562 4.120 -0.029 0.000 0.267 262 V C -0.125 176.060 176.094 0.151 0.000 1.047 262 V CA -0.323 62.060 62.300 0.137 0.000 0.937 262 V CB 0.890 32.746 31.823 0.055 0.000 0.999 262 V HN 0.800 nan 8.190 nan 0.000 0.472 263 Y N 5.456 125.780 120.300 0.040 0.000 2.341 263 Y HA 0.539 5.071 4.550 -0.029 0.000 0.340 263 Y C 0.221 176.122 175.900 0.003 0.000 0.997 263 Y CA -0.711 57.366 58.100 -0.039 0.000 1.149 263 Y CB 1.540 39.902 38.460 -0.163 0.000 1.171 263 Y HN 0.365 nan 8.280 nan 0.000 0.494 264 V N 6.995 126.581 119.914 -0.546 0.000 2.711 264 V HA 0.354 4.457 4.120 -0.029 0.000 0.335 264 V C 1.048 176.845 176.094 -0.495 0.000 1.235 264 V CA -0.055 62.015 62.300 -0.383 0.000 1.250 264 V CB -0.356 31.363 31.823 -0.174 0.000 1.469 264 V HN 1.242 nan 8.190 nan 0.000 0.646 265 G N 2.025 110.139 108.800 -1.144 0.000 2.665 265 G HA2 -0.443 3.499 3.960 -0.029 0.000 0.326 265 G HA3 -0.443 3.499 3.960 -0.029 0.000 0.326 265 G C 1.120 175.854 174.900 -0.277 0.000 1.231 265 G CA 1.253 45.978 45.100 -0.624 0.000 0.992 265 G HN 0.488 nan 8.290 nan 0.000 0.549 266 T N 1.090 115.589 114.554 -0.092 0.000 3.085 266 T HA 0.282 4.614 4.350 -0.029 0.000 0.263 266 T C 2.142 176.815 174.700 -0.045 0.000 1.127 266 T CA 1.355 63.434 62.100 -0.035 0.000 1.103 266 T CB -0.265 68.605 68.868 0.002 0.000 0.921 266 T HN 0.370 nan 8.240 nan 0.000 0.510 267 L N 1.132 122.310 121.223 -0.076 0.000 2.592 267 L HA 0.249 4.572 4.340 -0.029 0.000 0.227 267 L C 0.903 177.732 176.870 -0.069 0.000 1.127 267 L CA -0.294 54.512 54.840 -0.057 0.000 0.884 267 L CB -0.134 41.900 42.059 -0.041 0.000 1.065 267 L HN 0.095 nan 8.230 nan 0.000 0.457 268 S N 0.350 115.990 115.700 -0.100 0.000 2.600 268 S HA 0.138 4.590 4.470 -0.029 0.000 0.265 268 S C 0.689 175.283 174.600 -0.010 0.000 1.325 268 S CA -0.598 57.567 58.200 -0.057 0.000 1.002 268 S CB 1.075 64.260 63.200 -0.024 0.000 0.921 268 S HN 0.403 nan 8.310 nan 0.000 0.554 269 S N 1.287 116.993 115.700 0.009 0.000 2.566 269 S HA 0.091 4.544 4.470 -0.029 0.000 0.280 269 S C -2.000 172.613 174.600 0.021 0.000 1.343 269 S CA -0.782 57.427 58.200 0.014 0.000 1.036 269 S CB -0.077 63.134 63.200 0.019 0.000 0.866 269 S HN 0.384 nan 8.310 nan 0.000 0.526 270 P HA -0.124 nan 4.420 nan 0.000 0.216 270 P C 1.606 178.917 177.300 0.018 0.000 1.153 270 P CA 2.122 65.231 63.100 0.015 0.000 0.858 270 P CB -0.219 31.487 31.700 0.010 0.000 0.789 271 A N -0.990 121.843 122.820 0.022 0.000 1.930 271 A HA -0.129 4.173 4.320 -0.029 0.000 0.217 271 A C 2.304 179.915 177.584 0.045 0.000 1.175 271 A CA 1.621 53.675 52.037 0.029 0.000 0.627 271 A CB -1.564 17.453 19.000 0.028 0.000 0.815 271 A HN 0.031 nan 8.150 nan 0.000 0.443 272 V N 0.221 120.175 119.914 0.065 0.000 2.307 272 V HA -0.242 3.860 4.120 -0.029 0.000 0.245 272 V C 2.499 178.590 176.094 -0.005 0.000 1.045 272 V CA 2.272 64.629 62.300 0.095 0.000 1.024 272 V CB -0.656 31.255 31.823 0.147 0.000 0.651 272 V HN 0.684 nan 8.190 nan 0.000 0.449 273 K N 0.190 120.624 120.400 0.056 0.000 2.020 273 K HA -0.304 3.998 4.320 -0.029 0.000 0.212 273 K C 2.208 178.794 176.600 -0.024 0.000 1.050 273 K CA 2.269 58.609 56.287 0.089 0.000 0.929 273 K CB -0.161 32.382 32.500 0.071 0.000 0.714 273 K HN 0.377 nan 8.250 nan 0.000 0.443 274 E N 0.267 120.449 120.200 -0.031 0.000 2.077 274 E HA -0.111 4.221 4.350 -0.029 0.000 0.193 274 E C 1.632 178.167 176.600 -0.109 0.000 0.989 274 E CA 1.578 57.947 56.400 -0.052 0.000 0.800 274 E CB -0.266 29.422 29.700 -0.020 0.000 0.746 274 E HN 0.420 nan 8.360 nan 0.000 0.452 275 A N -0.275 122.474 122.820 -0.118 0.000 1.969 275 A HA -0.084 4.218 4.320 -0.029 0.000 0.218 275 A C 2.401 179.764 177.584 -0.368 0.000 1.169 275 A CA 1.497 53.463 52.037 -0.118 0.000 0.635 275 A CB -0.383 18.676 19.000 0.098 0.000 0.810 275 A HN 0.191 nan 8.150 nan 0.000 0.445 276 V N -0.266 119.254 119.914 -0.657 0.000 2.331 276 V HA -0.158 3.945 4.120 -0.029 0.000 0.242 276 V C 2.213 177.936 176.094 -0.618 0.000 1.034 276 V CA 1.868 63.607 62.300 -0.936 0.000 1.027 276 V CB -0.784 30.176 31.823 -1.439 0.000 0.667 276 V HN 0.593 nan 8.190 nan 0.000 0.457 277 E N 0.918 120.890 120.200 -0.380 0.000 2.338 277 E HA -0.128 4.204 4.350 -0.029 0.000 0.197 277 E C 2.129 178.650 176.600 -0.132 0.000 1.007 277 E CA 1.277 57.579 56.400 -0.164 0.000 0.849 277 E CB -0.107 29.587 29.700 -0.010 0.000 0.774 277 E HN 0.721 nan 8.360 nan 0.000 0.506 278 S N 0.321 115.926 115.700 -0.158 0.000 2.558 278 S HA 0.208 4.660 4.470 -0.029 0.000 0.217 278 S C 0.990 175.507 174.600 -0.138 0.000 0.975 278 S CA -0.112 58.021 58.200 -0.111 0.000 0.912 278 S CB 0.176 63.326 63.200 -0.083 0.000 0.776 278 S HN 0.184 nan 8.310 nan 0.000 0.526 279 A N 2.877 125.564 122.820 -0.222 0.000 2.540 279 A HA 0.284 4.586 4.320 -0.029 0.000 0.239 279 A C 0.978 178.450 177.584 -0.186 0.000 1.061 279 A CA 0.217 52.116 52.037 -0.231 0.000 0.758 279 A CB 0.081 18.877 19.000 -0.340 0.000 0.991 279 A HN 0.551 nan 8.150 nan 0.000 0.502 280 D N 0.583 120.894 120.400 -0.148 0.000 2.328 280 D HA 0.255 4.878 4.640 -0.029 0.000 0.221 280 D C -0.177 176.048 176.300 -0.125 0.000 1.072 280 D CA 0.064 53.997 54.000 -0.112 0.000 0.850 280 D CB -0.043 40.711 40.800 -0.076 0.000 0.922 280 D HN 0.308 nan 8.370 nan 0.000 0.516 281 L N -0.154 120.961 121.223 -0.179 0.000 2.641 281 L HA 0.381 4.703 4.340 -0.029 0.000 0.261 281 L C -1.986 174.753 176.870 -0.219 0.000 0.926 281 L CA -0.737 54.003 54.840 -0.167 0.000 0.917 281 L CB 2.207 44.178 42.059 -0.148 0.000 1.361 281 L HN -0.204 nan 8.230 nan 0.000 0.417 282 V N 6.025 125.814 119.914 -0.210 0.000 2.384 282 V HA 0.443 4.546 4.120 -0.029 0.000 0.287 282 V C -0.013 176.028 176.094 -0.090 0.000 1.020 282 V CA -0.425 61.730 62.300 -0.241 0.000 0.850 282 V CB 1.550 33.109 31.823 -0.440 0.000 0.987 282 V HN 0.622 nan 8.190 nan 0.000 0.436 283 L N 4.381 125.593 121.223 -0.018 0.000 2.315 283 L HA 0.368 4.691 4.340 -0.029 0.000 0.278 283 L C 0.640 177.579 176.870 0.116 0.000 1.088 283 L CA 0.221 55.123 54.840 0.102 0.000 0.899 283 L CB 1.060 43.230 42.059 0.185 0.000 1.277 283 L HN 0.668 nan 8.230 nan 0.000 0.431 284 S N 2.910 118.672 115.700 0.103 0.000 2.465 284 S HA 0.428 4.880 4.470 -0.029 0.000 0.279 284 S C -0.191 174.488 174.600 0.131 0.000 1.201 284 S CA -0.570 57.690 58.200 0.100 0.000 1.053 284 S CB 0.834 64.090 63.200 0.093 0.000 0.953 284 S HN 0.286 nan 8.310 nan 0.000 0.488 285 V N 5.014 124.979 119.914 0.085 0.000 2.275 285 V HA 0.644 4.746 4.120 -0.029 0.000 0.272 285 V C 0.991 177.056 176.094 -0.048 0.000 1.028 285 V CA 0.026 62.344 62.300 0.032 0.000 0.810 285 V CB 0.012 31.826 31.823 -0.016 0.000 1.043 285 V HN 1.264 nan 8.190 nan 0.000 0.453 286 G N 3.828 112.519 108.800 -0.181 0.000 2.255 286 G HA2 0.033 3.975 3.960 -0.029 0.000 0.239 286 G HA3 0.033 3.975 3.960 -0.029 0.000 0.239 286 G C 0.277 175.136 174.900 -0.069 0.000 1.083 286 G CA -0.142 44.865 45.100 -0.156 0.000 0.826 286 G HN 1.435 nan 8.290 nan 0.000 0.493 287 A N -0.302 122.466 122.820 -0.088 0.000 2.540 287 A HA 0.571 4.873 4.320 -0.029 0.000 0.239 287 A C 0.475 178.150 177.584 0.152 0.000 1.061 287 A CA 0.985 53.082 52.037 0.101 0.000 0.758 287 A CB 0.581 19.688 19.000 0.179 0.000 0.991 287 A HN 1.674 nan 8.150 nan 0.000 0.502 288 L N 3.542 124.826 121.223 0.102 0.000 2.573 288 L HA 0.352 4.674 4.340 -0.029 0.000 0.260 288 L C -0.963 175.943 176.870 0.061 0.000 0.997 288 L CA -0.425 54.464 54.840 0.080 0.000 0.890 288 L CB 0.892 42.967 42.059 0.026 0.000 1.179 288 L HN 0.704 nan 8.230 nan 0.000 0.439 289 L N 4.039 125.298 121.223 0.060 0.000 2.648 289 L HA 0.250 4.572 4.340 -0.029 0.000 0.238 289 L C 0.886 177.827 176.870 0.119 0.000 1.316 289 L CA -0.171 54.680 54.840 0.017 0.000 1.241 289 L CB 0.033 42.069 42.059 -0.038 0.000 1.499 289 L HN 0.649 nan 8.230 nan 0.000 0.411 290 S N -1.839 113.894 115.700 0.056 0.000 2.624 290 S HA 0.074 4.526 4.470 -0.029 0.000 0.263 290 S C 1.161 175.637 174.600 -0.206 0.000 1.287 290 S CA -0.392 57.830 58.200 0.037 0.000 0.990 290 S CB 1.292 64.482 63.200 -0.017 0.000 0.950 290 S HN 0.546 nan 8.310 nan 0.000 0.561 291 D N 1.461 121.586 120.400 -0.458 0.000 2.103 291 D HA -0.223 4.400 4.640 -0.029 0.000 0.190 291 D C 1.449 177.524 176.300 -0.375 0.000 0.997 291 D CA 1.537 54.984 54.000 -0.923 0.000 0.833 291 D CB -0.729 39.616 40.800 -0.759 0.000 0.961 291 D HN 0.515 nan 8.370 nan 0.000 0.447 292 F N 0.609 120.413 119.950 -0.243 0.000 2.407 292 F HA 0.068 4.575 4.527 -0.033 0.000 0.299 292 F C 2.162 177.847 175.800 -0.191 0.000 1.097 292 F CA 0.309 58.214 58.000 -0.158 0.000 1.422 292 F CB -1.407 37.530 39.000 -0.105 0.000 1.067 292 F HN 0.019 nan 8.300 nan 0.000 0.539 293 N N -0.015 118.690 118.700 0.009 0.000 2.459 293 N HA -0.112 4.610 4.740 -0.029 0.000 0.181 293 N C 1.118 176.613 175.510 -0.024 0.000 1.046 293 N CA 1.474 54.509 53.050 -0.025 0.000 0.904 293 N CB -0.067 38.413 38.487 -0.012 0.000 0.964 293 N HN 0.230 nan 8.380 nan 0.000 0.444 294 T N -4.441 110.064 114.554 -0.082 0.000 3.288 294 T HA 0.358 4.690 4.350 -0.029 0.000 0.293 294 T C 0.734 175.392 174.700 -0.070 0.000 1.008 294 T CA -0.096 61.964 62.100 -0.066 0.000 0.929 294 T CB -0.133 68.578 68.868 -0.262 0.000 1.152 294 T HN 0.140 nan 8.240 nan 0.000 0.517 295 G N 1.444 110.201 108.800 -0.070 0.000 2.350 295 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.298 295 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.298 295 G C 0.369 175.216 174.900 -0.089 0.000 1.037 295 G CA 0.127 45.200 45.100 -0.046 0.000 1.074 295 G HN 1.181 nan 8.290 nan 0.000 0.511 296 S N -1.230 114.340 115.700 -0.216 0.000 3.608 296 S HA -0.203 4.250 4.470 -0.029 0.000 0.382 296 S C 0.989 175.405 174.600 -0.306 0.000 0.945 296 S CA 1.174 59.127 58.200 -0.411 0.000 1.256 296 S CB -1.538 61.586 63.200 -0.127 0.000 0.913 296 S HN 2.027 nan 8.310 nan 0.000 0.518 297 F N -1.430 118.495 119.950 -0.042 0.000 2.985 297 F HA -0.237 4.272 4.527 -0.030 0.000 0.303 297 F C 1.038 176.815 175.800 -0.037 0.000 0.976 297 F CA 0.729 58.674 58.000 -0.091 0.000 1.013 297 F CB -2.592 36.359 39.000 -0.082 0.000 1.060 297 F HN 0.524 nan 8.300 nan 0.000 0.780 298 S N -2.695 113.074 115.700 0.116 0.000 2.664 298 S HA 0.313 4.766 4.470 -0.029 0.000 0.245 298 S C 0.124 174.854 174.600 0.216 0.000 1.019 298 S CA -0.575 57.701 58.200 0.127 0.000 0.996 298 S CB -0.007 63.230 63.200 0.061 0.000 0.878 298 S HN 0.226 nan 8.310 nan 0.000 0.493 299 Y N 2.237 122.531 120.300 -0.009 0.000 2.702 299 Y HA 0.388 4.920 4.550 -0.030 0.000 0.336 299 Y C 0.974 176.830 175.900 -0.074 0.000 1.235 299 Y CA -0.889 57.202 58.100 -0.017 0.000 1.492 299 Y CB 0.444 38.816 38.460 -0.147 0.000 1.308 299 Y HN 0.283 nan 8.280 nan 0.000 0.589 300 S N 3.146 118.885 115.700 0.064 0.000 2.317 300 S HA 0.254 4.706 4.470 -0.029 0.000 0.144 300 S C -0.038 174.594 174.600 0.053 0.000 1.660 300 S CA -0.627 57.590 58.200 0.028 0.000 1.273 300 S CB -0.646 62.594 63.200 0.068 0.000 1.330 300 S HN 0.558 nan 8.310 nan 0.000 0.395 301 Y N 1.160 121.487 120.300 0.046 0.000 2.353 301 Y HA 0.425 4.957 4.550 -0.030 0.000 0.294 301 Y C 1.499 177.391 175.900 -0.013 0.000 1.135 301 Y CA 0.255 58.344 58.100 -0.018 0.000 1.176 301 Y CB -0.197 38.208 38.460 -0.092 0.000 1.124 301 Y HN 0.278 nan 8.280 nan 0.000 0.537 302 K N -1.183 119.294 120.400 0.127 0.000 3.483 302 K HA -0.315 3.987 4.320 -0.029 0.000 0.288 302 K C 1.369 178.009 176.600 0.068 0.000 0.894 302 K CA 1.746 58.076 56.287 0.070 0.000 1.245 302 K CB -2.541 29.986 32.500 0.044 0.000 1.368 302 K HN 0.535 nan 8.250 nan 0.000 0.477 303 T N 0.268 114.871 114.554 0.082 0.000 2.567 303 T HA -0.299 4.033 4.350 -0.029 0.000 0.261 303 T C 1.053 175.786 174.700 0.056 0.000 1.123 303 T CA 3.317 65.451 62.100 0.056 0.000 1.166 303 T CB -0.126 68.763 68.868 0.035 0.000 0.860 303 T HN 0.494 nan 8.240 nan 0.000 0.436 304 K N -0.569 119.887 120.400 0.094 0.000 1.929 304 K HA -0.279 4.023 4.320 -0.029 0.000 0.545 304 K C -0.246 176.371 176.600 0.030 0.000 1.695 304 K CA 1.033 57.364 56.287 0.074 0.000 1.020 304 K CB -0.693 31.843 32.500 0.059 0.000 1.614 304 K HN 0.750 nan 8.250 nan 0.000 0.730 305 N N -1.102 117.612 118.700 0.023 0.000 2.681 305 N HA -0.182 4.541 4.740 -0.029 0.000 0.259 305 N C -1.146 174.361 175.510 -0.005 0.000 1.066 305 N CA 1.323 54.373 53.050 -0.001 0.000 0.717 305 N CB -1.135 37.337 38.487 -0.024 0.000 0.885 305 N HN 0.372 nan 8.380 nan 0.000 0.547 306 I N 0.376 120.967 120.570 0.035 0.000 2.339 306 I HA 0.318 4.470 4.170 -0.029 0.000 0.290 306 I C 0.609 176.732 176.117 0.010 0.000 0.994 306 I CA -1.022 60.308 61.300 0.049 0.000 1.191 306 I CB 1.452 39.550 38.000 0.164 0.000 1.343 306 I HN -0.099 nan 8.210 nan 0.000 0.458 307 V N 6.852 126.740 119.914 -0.043 0.000 2.350 307 V HA 0.266 4.369 4.120 -0.029 0.000 0.276 307 V C 0.411 176.407 176.094 -0.164 0.000 1.028 307 V CA -0.695 61.513 62.300 -0.154 0.000 0.860 307 V CB 1.126 32.802 31.823 -0.244 0.000 0.990 307 V HN 0.616 nan 8.190 nan 0.000 0.453 308 E N 4.988 125.097 120.200 -0.151 0.000 2.046 308 E HA 0.341 4.673 4.350 -0.029 0.000 0.279 308 E C -1.061 175.347 176.600 -0.321 0.000 0.989 308 E CA -0.275 56.044 56.400 -0.136 0.000 0.798 308 E CB 0.943 30.720 29.700 0.128 0.000 1.086 308 E HN 0.523 nan 8.360 nan 0.000 0.399 309 F N 3.151 122.978 119.950 -0.205 0.000 2.438 309 F HA 0.181 4.690 4.527 -0.030 0.000 0.356 309 F C 1.048 176.532 175.800 -0.527 0.000 1.099 309 F CA 0.113 57.960 58.000 -0.255 0.000 1.185 309 F CB 0.557 39.450 39.000 -0.178 0.000 1.115 309 F HN 0.361 nan 8.300 nan 0.000 0.526 310 H N 0.720 119.702 119.070 -0.147 0.000 2.928 310 H HA 0.133 4.671 4.556 -0.030 0.000 0.371 310 H C 0.665 175.853 175.328 -0.233 0.000 1.186 310 H CA -0.593 55.264 56.048 -0.319 0.000 1.134 310 H CB 2.102 31.356 29.762 -0.847 0.000 1.824 310 H HN 0.531 nan 8.280 nan 0.000 0.554 311 S N 0.377 116.035 115.700 -0.070 0.000 2.381 311 S HA -0.242 4.210 4.470 -0.029 0.000 0.230 311 S C 1.133 175.680 174.600 -0.089 0.000 1.052 311 S CA 2.473 60.589 58.200 -0.139 0.000 1.068 311 S CB -0.128 62.855 63.200 -0.362 0.000 0.918 311 S HN 0.686 nan 8.310 nan 0.000 0.448 312 D N -1.251 119.133 120.400 -0.027 0.000 2.503 312 D HA 0.269 4.891 4.640 -0.029 0.000 0.218 312 D C -0.430 176.014 176.300 0.240 0.000 1.183 312 D CA -0.395 53.659 54.000 0.090 0.000 0.827 312 D CB 0.524 41.391 40.800 0.113 0.000 1.034 312 D HN 0.597 nan 8.370 nan 0.000 0.510 313 Y N -3.723 116.638 120.300 0.102 0.000 2.779 313 Y HA 0.603 5.135 4.550 -0.030 0.000 0.340 313 Y C -1.441 174.560 175.900 0.170 0.000 1.252 313 Y CA -1.199 56.973 58.100 0.120 0.000 1.072 313 Y CB 0.661 39.163 38.460 0.071 0.000 1.343 313 Y HN -0.277 nan 8.280 nan 0.000 0.450 314 T N 1.579 116.295 114.554 0.270 0.000 2.912 314 T HA 0.514 4.847 4.350 -0.029 0.000 0.299 314 T C -1.410 173.483 174.700 0.322 0.000 1.052 314 T CA -1.081 61.079 62.100 0.100 0.000 0.996 314 T CB 1.883 70.712 68.868 -0.066 0.000 1.070 314 T HN 0.565 nan 8.240 nan 0.000 0.465 315 K N 1.990 122.512 120.400 0.203 0.000 2.259 315 K HA 0.718 5.020 4.320 -0.029 0.000 0.252 315 K C -1.065 175.610 176.600 0.125 0.000 0.936 315 K CA -0.789 55.651 56.287 0.256 0.000 0.810 315 K CB 2.037 34.689 32.500 0.254 0.000 1.143 315 K HN 0.475 nan 8.250 nan 0.000 0.427 316 I N 3.861 124.556 120.570 0.209 0.000 2.500 316 I HA 0.293 4.445 4.170 -0.029 0.000 0.286 316 I C 0.419 176.611 176.117 0.124 0.000 1.063 316 I CA -0.664 60.710 61.300 0.125 0.000 1.062 316 I CB 1.474 39.563 38.000 0.149 0.000 1.223 316 I HN 0.695 nan 8.210 nan 0.000 0.435 317 R N 2.670 123.216 120.500 0.076 0.000 3.750 317 R HA -0.248 4.074 4.340 -0.029 0.000 0.495 317 R C 1.007 177.345 176.300 0.064 0.000 0.241 317 R CA 1.562 57.702 56.100 0.066 0.000 1.551 317 R CB -1.372 28.961 30.300 0.055 0.000 0.956 317 R HN 0.610 nan 8.270 nan 0.000 0.584 318 S N 1.048 116.773 115.700 0.042 0.000 2.603 318 S HA 0.214 4.667 4.470 -0.029 0.000 0.220 318 S C 0.518 175.116 174.600 -0.003 0.000 0.967 318 S CA 0.326 58.537 58.200 0.020 0.000 0.920 318 S CB 0.293 63.495 63.200 0.003 0.000 0.773 318 S HN 0.605 nan 8.310 nan 0.000 0.529 319 A N 1.465 124.288 122.820 0.006 0.000 2.306 319 A HA 0.640 4.943 4.320 -0.029 0.000 0.314 319 A C 0.164 177.713 177.584 -0.059 0.000 1.164 319 A CA -0.320 51.657 52.037 -0.099 0.000 0.822 319 A CB 0.574 19.479 19.000 -0.159 0.000 1.130 319 A HN 0.173 nan 8.150 nan 0.000 0.496 320 T N 1.571 116.024 114.554 -0.169 0.000 2.856 320 T HA 0.580 4.913 4.350 -0.029 0.000 0.283 320 T C -1.135 173.475 174.700 -0.151 0.000 1.008 320 T CA 0.148 62.239 62.100 -0.015 0.000 0.997 320 T CB 0.399 69.235 68.868 -0.054 0.000 0.992 320 T HN 0.331 nan 8.240 nan 0.000 0.454 321 F N 3.567 123.575 119.950 0.096 0.000 2.451 321 F HA 0.351 4.860 4.527 -0.030 0.000 0.367 321 F C -2.213 173.660 175.800 0.121 0.000 1.100 321 F CA -2.617 55.433 58.000 0.083 0.000 1.171 321 F CB 0.710 39.754 39.000 0.074 0.000 1.405 321 F HN 0.248 nan 8.300 nan 0.000 0.482 322 P HA 0.098 nan 4.420 nan 0.000 0.264 322 P C 1.033 178.438 177.300 0.175 0.000 1.183 322 P CA 1.115 64.298 63.100 0.138 0.000 0.763 322 P CB 0.786 32.510 31.700 0.040 0.000 0.807 323 G N 1.883 110.792 108.800 0.182 0.000 2.245 323 G HA2 -0.288 3.655 3.960 -0.029 0.000 0.264 323 G HA3 -0.288 3.655 3.960 -0.029 0.000 0.264 323 G C 0.291 175.291 174.900 0.168 0.000 0.985 323 G CA 0.185 45.379 45.100 0.156 0.000 0.625 323 G HN 0.737 nan 8.290 nan 0.000 0.536 324 V N 2.153 122.187 119.914 0.200 0.000 2.359 324 V HA 0.498 4.600 4.120 -0.029 0.000 0.248 324 V C 0.603 176.778 176.094 0.136 0.000 1.091 324 V CA 0.044 62.444 62.300 0.167 0.000 1.103 324 V CB -0.199 31.706 31.823 0.137 0.000 1.176 324 V HN 0.462 nan 8.190 nan 0.000 0.488 325 Q N 5.978 125.844 119.800 0.111 0.000 2.314 325 Q HA 0.268 4.591 4.340 -0.029 0.000 0.258 325 Q C 1.274 177.288 176.000 0.023 0.000 0.954 325 Q CA 0.251 56.075 55.803 0.035 0.000 0.890 325 Q CB 1.606 30.323 28.738 -0.034 0.000 1.210 325 Q HN 0.939 nan 8.270 nan 0.000 0.410 326 M N 1.162 120.763 119.600 0.001 0.000 2.229 326 M HA -0.118 4.344 4.480 -0.029 0.000 0.264 326 M C 1.598 177.840 176.300 -0.098 0.000 1.063 326 M CA 1.630 56.948 55.300 0.030 0.000 1.114 326 M CB -0.154 32.466 32.600 0.033 0.000 1.387 326 M HN 0.485 nan 8.290 nan 0.000 0.420 327 K N 0.322 120.607 120.400 -0.191 0.000 2.057 327 K HA -0.062 4.241 4.320 -0.029 0.000 0.206 327 K C 1.532 178.073 176.600 -0.098 0.000 1.050 327 K CA 1.535 57.687 56.287 -0.224 0.000 0.935 327 K CB -0.088 32.201 32.500 -0.353 0.000 0.715 327 K HN 0.315 nan 8.250 nan 0.000 0.439 328 F N 0.570 120.517 119.950 -0.006 0.000 2.259 328 F HA 0.070 4.580 4.527 -0.028 0.000 0.298 328 F C 2.310 178.105 175.800 -0.007 0.000 1.088 328 F CA 0.618 58.617 58.000 -0.002 0.000 1.358 328 F CB -0.985 38.024 39.000 0.016 0.000 1.040 328 F HN 0.086 nan 8.300 nan 0.000 0.505 329 A N 0.339 123.258 122.820 0.164 0.000 1.872 329 A HA -0.068 4.234 4.320 -0.029 0.000 0.214 329 A C 2.299 179.908 177.584 0.042 0.000 1.187 329 A CA 1.101 53.215 52.037 0.128 0.000 0.614 329 A CB -1.054 18.059 19.000 0.189 0.000 0.826 329 A HN 0.322 nan 8.150 nan 0.000 0.442 330 L N -0.705 120.459 121.223 -0.099 0.000 1.989 330 L HA -0.322 4.001 4.340 -0.029 0.000 0.211 330 L C 2.926 179.740 176.870 -0.094 0.000 1.071 330 L CA 1.977 56.683 54.840 -0.223 0.000 0.749 330 L CB -0.773 41.058 42.059 -0.381 0.000 0.890 330 L HN 0.477 nan 8.230 nan 0.000 0.431 331 Q N -0.221 119.566 119.800 -0.021 0.000 2.082 331 Q HA -0.328 3.995 4.340 -0.029 0.000 0.211 331 Q C 2.241 178.248 176.000 0.011 0.000 1.002 331 Q CA 2.276 58.090 55.803 0.019 0.000 0.868 331 Q CB -0.197 28.601 28.738 0.099 0.000 0.931 331 Q HN 0.182 nan 8.270 nan 0.000 0.414 332 K N 0.687 121.105 120.400 0.030 0.000 2.097 332 K HA -0.153 4.149 4.320 -0.029 0.000 0.206 332 K C 1.765 178.369 176.600 0.007 0.000 1.049 332 K CA 0.865 57.163 56.287 0.019 0.000 0.933 332 K CB -0.471 32.050 32.500 0.034 0.000 0.717 332 K HN 0.160 nan 8.250 nan 0.000 0.442 333 L N 0.141 121.365 121.223 0.002 0.000 2.046 333 L HA -0.083 4.240 4.340 -0.029 0.000 0.208 333 L C 1.691 178.545 176.870 -0.026 0.000 1.077 333 L CA 1.529 56.367 54.840 -0.003 0.000 0.747 333 L CB -0.548 41.508 42.059 -0.005 0.000 0.896 333 L HN 0.177 nan 8.230 nan 0.000 0.432 334 L N -0.248 120.949 121.223 -0.045 0.000 2.201 334 L HA -0.113 4.210 4.340 -0.029 0.000 0.212 334 L C 2.672 179.519 176.870 -0.038 0.000 1.105 334 L CA 2.009 56.816 54.840 -0.055 0.000 0.775 334 L CB -1.748 40.274 42.059 -0.063 0.000 0.913 334 L HN 0.620 nan 8.230 nan 0.000 0.440 335 T N -3.782 110.758 114.554 -0.024 0.000 3.007 335 T HA -0.128 4.204 4.350 -0.029 0.000 0.270 335 T C 1.420 176.112 174.700 -0.014 0.000 1.107 335 T CA 0.946 63.036 62.100 -0.016 0.000 1.118 335 T CB -0.027 68.835 68.868 -0.010 0.000 0.889 335 T HN 0.306 nan 8.240 nan 0.000 0.506 336 K N -0.105 120.287 120.400 -0.014 0.000 2.481 336 K HA 0.357 4.659 4.320 -0.029 0.000 0.210 336 K C 1.840 178.433 176.600 -0.011 0.000 1.161 336 K CA 0.047 56.330 56.287 -0.007 0.000 1.023 336 K CB 0.266 32.767 32.500 0.002 0.000 0.971 336 K HN 0.223 nan 8.250 nan 0.000 0.577 337 V N 2.018 121.916 119.914 -0.027 0.000 2.515 337 V HA -0.185 3.917 4.120 -0.029 0.000 0.250 337 V C 2.225 178.286 176.094 -0.055 0.000 1.058 337 V CA 2.121 64.396 62.300 -0.042 0.000 1.064 337 V CB -0.226 31.553 31.823 -0.073 0.000 0.675 337 V HN 0.334 nan 8.190 nan 0.000 0.461 338 A N -0.405 122.383 122.820 -0.053 0.000 1.902 338 A HA -0.232 4.070 4.320 -0.029 0.000 0.217 338 A C 1.968 179.545 177.584 -0.013 0.000 1.181 338 A CA 1.981 53.990 52.037 -0.047 0.000 0.623 338 A CB -0.684 18.294 19.000 -0.037 0.000 0.818 338 A HN 0.603 nan 8.150 nan 0.000 0.443 339 D N 0.231 120.630 120.400 -0.002 0.000 2.097 339 D HA -0.093 4.529 4.640 -0.029 0.000 0.195 339 D C 2.251 178.568 176.300 0.028 0.000 0.989 339 D CA 1.599 55.608 54.000 0.014 0.000 0.827 339 D CB -0.598 40.209 40.800 0.012 0.000 0.966 339 D HN 0.416 nan 8.370 nan 0.000 0.456 340 A N 0.883 123.719 122.820 0.027 0.000 1.986 340 A HA -0.116 4.186 4.320 -0.029 0.000 0.220 340 A C 2.139 179.774 177.584 0.084 0.000 1.171 340 A CA 2.321 54.388 52.037 0.049 0.000 0.640 340 A CB -0.434 18.594 19.000 0.047 0.000 0.811 340 A HN 0.268 nan 8.150 nan 0.000 0.451 341 A N -0.267 122.598 122.820 0.075 0.000 2.348 341 A HA 0.225 4.528 4.320 -0.029 0.000 0.224 341 A C 1.677 179.359 177.584 0.163 0.000 1.227 341 A CA 0.765 52.889 52.037 0.144 0.000 0.885 341 A CB -0.297 18.705 19.000 0.003 0.000 0.933 341 A HN 0.673 nan 8.150 nan 0.000 0.506 342 K N -0.650 119.811 120.400 0.101 0.000 2.280 342 K HA -0.018 4.284 4.320 -0.029 0.000 0.202 342 K C 1.424 178.088 176.600 0.107 0.000 1.047 342 K CA 1.460 57.801 56.287 0.090 0.000 0.942 342 K CB -0.506 32.026 32.500 0.052 0.000 0.739 342 K HN 0.183 nan 8.250 nan 0.000 0.457 343 G N 0.316 109.189 108.800 0.122 0.000 2.920 343 G HA2 -0.160 3.782 3.960 -0.029 0.000 0.208 343 G HA3 -0.160 3.782 3.960 -0.029 0.000 0.208 343 G C -0.416 174.566 174.900 0.137 0.000 1.159 343 G CA -0.372 44.791 45.100 0.106 0.000 0.784 343 G HN 0.432 nan 8.290 nan 0.000 0.535 344 Y N 1.648 122.005 120.300 0.095 0.000 2.537 344 Y HA 0.418 4.951 4.550 -0.029 0.000 0.339 344 Y C 0.049 176.002 175.900 0.087 0.000 1.066 344 Y CA -0.709 57.462 58.100 0.119 0.000 1.357 344 Y CB 0.499 39.125 38.460 0.276 0.000 1.175 344 Y HN -0.164 nan 8.280 nan 0.000 0.525 345 K N 9.090 129.169 120.400 -0.534 0.000 2.284 345 K HA 0.261 4.564 4.320 -0.029 0.000 0.287 345 K C -2.598 173.427 176.600 -0.959 0.000 1.081 345 K CA -1.862 54.116 56.287 -0.516 0.000 0.910 345 K CB 0.570 32.898 32.500 -0.287 0.000 1.088 345 K HN 0.443 nan 8.250 nan 0.000 0.478 346 P HA -0.121 nan 4.420 nan 0.000 0.257 346 P C -0.356 176.859 177.300 -0.142 0.000 1.189 346 P CA -0.240 62.713 63.100 -0.245 0.000 0.780 346 P CB 0.250 31.976 31.700 0.042 0.000 0.772 347 V N 4.768 124.667 119.914 -0.025 0.000 2.715 347 V HA 0.331 4.433 4.120 -0.029 0.000 0.299 347 V C -2.082 174.054 176.094 0.070 0.000 1.054 347 V CA -1.782 60.538 62.300 0.032 0.000 1.077 347 V CB -0.111 31.747 31.823 0.059 0.000 0.972 347 V HN 0.362 nan 8.190 nan 0.000 0.484 348 P HA 0.212 nan 4.420 nan 0.000 0.266 348 P C -0.298 177.029 177.300 0.045 0.000 1.195 348 P CA 0.169 63.290 63.100 0.035 0.000 0.768 348 P CB 0.794 32.505 31.700 0.018 0.000 0.838 349 V N 0.741 120.670 119.914 0.025 0.000 2.716 349 V HA 0.558 4.661 4.120 -0.029 0.000 0.304 349 V C -2.413 173.677 176.094 -0.005 0.000 1.053 349 V CA -2.642 59.653 62.300 -0.008 0.000 0.984 349 V CB 0.236 31.995 31.823 -0.106 0.000 1.021 349 V HN 0.326 nan 8.190 nan 0.000 0.467 350 P HA 0.157 nan 4.420 nan 0.000 0.264 350 P C -0.004 177.285 177.300 -0.020 0.000 1.183 350 P CA 0.356 63.461 63.100 0.009 0.000 0.763 350 P CB 0.235 31.958 31.700 0.039 0.000 0.807 351 S N 1.471 117.166 115.700 -0.009 0.000 2.580 351 S HA 0.170 4.623 4.470 -0.029 0.000 0.274 351 S C 0.253 174.834 174.600 -0.030 0.000 1.329 351 S CA -0.860 57.332 58.200 -0.013 0.000 1.036 351 S CB 0.389 63.583 63.200 -0.009 0.000 0.919 351 S HN 0.581 nan 8.310 nan 0.000 0.515 352 E N 1.972 122.140 120.200 -0.053 0.000 2.442 352 E HA 0.119 4.451 4.350 -0.029 0.000 0.260 352 E C -1.629 174.902 176.600 -0.115 0.000 1.148 352 E CA -1.155 55.160 56.400 -0.142 0.000 0.976 352 E CB -0.407 29.091 29.700 -0.336 0.000 0.967 352 E HN 0.396 nan 8.360 nan 0.000 0.454 353 P HA -0.191 nan 4.420 nan 0.000 0.212 353 P C -0.362 176.916 177.300 -0.038 0.000 1.178 353 P CA 2.130 65.192 63.100 -0.064 0.000 0.915 353 P CB -0.025 31.643 31.700 -0.052 0.000 0.788 354 E N -4.937 115.247 120.200 -0.027 0.000 0.819 354 E HA 0.245 4.578 4.350 -0.029 0.000 0.157 354 E C -1.066 175.695 176.600 0.267 0.000 2.389 354 E CA -0.764 55.674 56.400 0.064 0.000 1.401 354 E CB 0.086 29.807 29.700 0.035 0.000 0.853 354 E HN -0.038 nan 8.360 nan 0.000 0.839 355 H N -0.551 118.491 119.070 -0.046 0.000 3.016 355 H HA 0.457 4.996 4.556 -0.028 0.000 0.362 355 H C -0.955 174.332 175.328 -0.067 0.000 1.233 355 H CA -0.820 55.195 56.048 -0.054 0.000 1.124 355 H CB 1.268 31.019 29.762 -0.019 0.000 1.850 355 H HN 0.332 nan 8.280 nan 0.000 0.549 356 N N 1.335 120.022 118.700 -0.021 0.000 2.441 356 N HA 0.004 4.726 4.740 -0.029 0.000 0.251 356 N C -0.118 175.461 175.510 0.114 0.000 1.242 356 N CA 0.147 53.196 53.050 -0.001 0.000 0.898 356 N CB 0.701 39.101 38.487 -0.145 0.000 1.100 356 N HN 0.553 nan 8.380 nan 0.000 0.443 357 E N 0.306 120.581 120.200 0.125 0.000 2.383 357 E HA 0.209 4.542 4.350 -0.029 0.000 0.264 357 E C -0.136 176.563 176.600 0.164 0.000 1.050 357 E CA -0.432 56.038 56.400 0.118 0.000 0.896 357 E CB 0.725 30.477 29.700 0.087 0.000 0.982 357 E HN 0.562 nan 8.360 nan 0.000 0.424 358 A N 2.104 125.005 122.820 0.135 0.000 2.540 358 A HA 0.245 4.548 4.320 -0.029 0.000 0.239 358 A C 0.119 177.765 177.584 0.104 0.000 1.061 358 A CA -0.239 51.880 52.037 0.135 0.000 0.758 358 A CB -0.060 18.999 19.000 0.098 0.000 0.991 358 A HN 0.385 nan 8.150 nan 0.000 0.502 359 V N -0.947 119.021 119.914 0.090 0.000 3.141 359 V HA 0.895 4.997 4.120 -0.029 0.000 0.312 359 V C 0.418 176.507 176.094 -0.008 0.000 1.157 359 V CA -0.774 61.537 62.300 0.019 0.000 1.041 359 V CB 0.979 32.777 31.823 -0.041 0.000 1.071 359 V HN 1.884 nan 8.190 nan 0.000 0.441 360 A N 0.614 123.416 122.820 -0.031 0.000 2.561 360 A HA 0.194 4.496 4.320 -0.029 0.000 0.234 360 A C 0.861 178.409 177.584 -0.060 0.000 1.055 360 A CA 0.496 52.512 52.037 -0.035 0.000 0.756 360 A CB -0.389 18.587 19.000 -0.040 0.000 0.986 360 A HN 0.983 nan 8.150 nan 0.000 0.505 361 D N 1.089 121.467 120.400 -0.037 0.000 2.309 361 D HA -0.107 4.515 4.640 -0.029 0.000 0.212 361 D C 2.048 178.306 176.300 -0.070 0.000 0.968 361 D CA 1.819 55.794 54.000 -0.042 0.000 0.882 361 D CB 0.001 40.795 40.800 -0.010 0.000 0.918 361 D HN 0.660 nan 8.370 nan 0.000 0.503 362 S N -1.167 114.491 115.700 -0.069 0.000 2.593 362 S HA 0.012 4.464 4.470 -0.029 0.000 0.217 362 S C 0.893 175.430 174.600 -0.105 0.000 0.966 362 S CA -0.249 57.909 58.200 -0.071 0.000 0.914 362 S CB -0.175 62.995 63.200 -0.050 0.000 0.776 362 S HN -0.095 nan 8.310 nan 0.000 0.523 363 T N 5.457 119.921 114.554 -0.150 0.000 2.867 363 T HA 0.270 4.603 4.350 -0.029 0.000 0.297 363 T C -2.538 172.019 174.700 -0.238 0.000 0.989 363 T CA -0.716 61.267 62.100 -0.196 0.000 1.159 363 T CB 0.555 69.265 68.868 -0.263 0.000 0.928 363 T HN 0.266 nan 8.240 nan 0.000 0.538 364 P HA 0.179 nan 4.420 nan 0.000 0.272 364 P C -0.137 177.019 177.300 -0.241 0.000 1.230 364 P CA -0.522 62.478 63.100 -0.166 0.000 0.788 364 P CB 0.471 32.109 31.700 -0.104 0.000 0.949 365 L N 2.330 123.430 121.223 -0.204 0.000 2.416 365 L HA 0.200 4.522 4.340 -0.029 0.000 0.272 365 L C 1.018 177.796 176.870 -0.153 0.000 1.161 365 L CA 0.319 55.018 54.840 -0.235 0.000 0.845 365 L CB 0.057 42.042 42.059 -0.123 0.000 1.119 365 L HN 0.235 nan 8.230 nan 0.000 0.464 366 K N 2.545 122.865 120.400 -0.133 0.000 2.328 366 K HA 0.248 4.550 4.320 -0.029 0.000 0.246 366 K C 0.302 176.869 176.600 -0.055 0.000 0.955 366 K CA -0.879 55.374 56.287 -0.056 0.000 0.817 366 K CB 2.235 34.719 32.500 -0.027 0.000 1.208 366 K HN 0.501 nan 8.250 nan 0.000 0.432 367 Q N 1.230 121.008 119.800 -0.036 0.000 2.045 367 Q HA -0.253 4.069 4.340 -0.029 0.000 0.206 367 Q C 1.671 177.662 176.000 -0.015 0.000 0.991 367 Q CA 1.985 57.766 55.803 -0.037 0.000 0.851 367 Q CB 0.090 28.938 28.738 0.184 0.000 0.911 367 Q HN 0.690 nan 8.270 nan 0.000 0.418 368 E N -0.328 119.931 120.200 0.099 0.000 2.085 368 E HA -0.215 4.117 4.350 -0.029 0.000 0.194 368 E C 1.714 178.338 176.600 0.041 0.000 0.994 368 E CA 1.413 57.885 56.400 0.121 0.000 0.801 368 E CB -0.275 29.483 29.700 0.097 0.000 0.743 368 E HN 0.422 nan 8.360 nan 0.000 0.453 369 W N -0.125 121.066 121.300 -0.182 0.000 2.409 369 W HA -0.121 4.521 4.660 -0.031 0.000 0.299 369 W C 1.896 178.168 176.519 -0.412 0.000 1.203 369 W CA 1.199 58.402 57.345 -0.236 0.000 1.298 369 W CB -0.216 29.105 29.460 -0.232 0.000 1.127 369 W HN -0.090 nan 8.180 nan 0.000 0.528 370 V N 0.279 119.980 119.914 -0.355 0.000 2.287 370 V HA -0.341 3.761 4.120 -0.029 0.000 0.248 370 V C 1.797 177.347 176.094 -0.907 0.000 1.053 370 V CA 2.344 64.100 62.300 -0.907 0.000 1.027 370 V CB -1.217 29.935 31.823 -1.119 0.000 0.646 370 V HN 0.345 nan 8.190 nan 0.000 0.447 371 W N -0.025 121.075 121.300 -0.334 0.000 2.388 371 W HA -0.137 4.503 4.660 -0.033 0.000 0.294 371 W C 2.616 178.980 176.519 -0.258 0.000 1.212 371 W CA 1.206 58.380 57.345 -0.284 0.000 1.271 371 W CB -0.892 28.447 29.460 -0.201 0.000 1.126 371 W HN 0.101 nan 8.180 nan 0.000 0.535 372 T N -0.130 114.342 114.554 -0.136 0.000 2.777 372 T HA -0.259 4.073 4.350 -0.029 0.000 0.266 372 T C 1.624 176.125 174.700 -0.331 0.000 1.040 372 T CA 1.616 63.594 62.100 -0.203 0.000 1.141 372 T CB -0.347 68.373 68.868 -0.247 0.000 0.868 372 T HN -0.006 nan 8.240 nan 0.000 0.444 373 Q N 0.750 120.170 119.800 -0.634 0.000 2.167 373 Q HA -0.006 4.317 4.340 -0.029 0.000 0.202 373 Q C 2.173 178.066 176.000 -0.180 0.000 0.970 373 Q CA 0.870 56.290 55.803 -0.637 0.000 0.855 373 Q CB -0.669 27.263 28.738 -1.343 0.000 0.911 373 Q HN 0.319 nan 8.270 nan 0.000 0.438 374 V N -0.052 119.799 119.914 -0.105 0.000 2.568 374 V HA -0.248 3.854 4.120 -0.029 0.000 0.253 374 V C 2.038 178.262 176.094 0.217 0.000 1.072 374 V CA 1.811 64.227 62.300 0.192 0.000 1.084 374 V CB -1.119 30.779 31.823 0.125 0.000 0.676 374 V HN 0.594 nan 8.190 nan 0.000 0.469 375 G N -0.391 108.472 108.800 0.104 0.000 2.448 375 G HA2 -0.198 3.745 3.960 -0.029 0.000 0.219 375 G HA3 -0.198 3.745 3.960 -0.029 0.000 0.219 375 G C 1.389 176.322 174.900 0.055 0.000 1.127 375 G CA 0.578 45.738 45.100 0.101 0.000 0.766 375 G HN 0.554 nan 8.290 nan 0.000 0.552 376 E N -0.235 119.988 120.200 0.038 0.000 2.285 376 E HA -0.005 4.327 4.350 -0.029 0.000 0.194 376 E C 1.873 178.564 176.600 0.153 0.000 0.997 376 E CA 0.148 56.574 56.400 0.044 0.000 0.845 376 E CB -0.148 29.569 29.700 0.029 0.000 0.782 376 E HN 0.539 nan 8.360 nan 0.000 0.491 377 F N 1.509 121.503 119.950 0.074 0.000 2.270 377 F HA 0.107 4.614 4.527 -0.033 0.000 0.295 377 F C 0.950 176.761 175.800 0.018 0.000 1.087 377 F CA 0.137 58.185 58.000 0.079 0.000 1.365 377 F CB 0.082 39.165 39.000 0.138 0.000 1.056 377 F HN -0.207 nan 8.300 nan 0.000 0.506 378 L N 2.195 123.350 121.223 -0.114 0.000 2.483 378 L HA 0.166 4.488 4.340 -0.029 0.000 0.275 378 L C -0.053 176.666 176.870 -0.252 0.000 1.220 378 L CA 0.010 54.704 54.840 -0.243 0.000 0.833 378 L CB 0.327 42.329 42.059 -0.095 0.000 1.102 378 L HN 0.186 nan 8.230 nan 0.000 0.490 379 R N 0.278 120.612 120.500 -0.276 0.000 2.836 379 R HA 0.458 4.780 4.340 -0.029 0.000 0.269 379 R C -1.116 175.081 176.300 -0.172 0.000 1.010 379 R CA -1.011 54.969 56.100 -0.200 0.000 0.930 379 R CB 0.990 31.169 30.300 -0.202 0.000 1.218 379 R HN 0.381 nan 8.270 nan 0.000 0.473 380 E N 0.364 120.487 120.200 -0.127 0.000 2.529 380 E HA 0.115 4.448 4.350 -0.029 0.000 0.259 380 E C 0.496 177.034 176.600 -0.103 0.000 0.966 380 E CA 1.562 57.897 56.400 -0.107 0.000 0.937 380 E CB 0.433 30.087 29.700 -0.078 0.000 0.923 380 E HN 0.896 nan 8.360 nan 0.000 0.468 381 G N 3.313 112.057 108.800 -0.095 0.000 2.195 381 G HA2 -0.217 3.726 3.960 -0.029 0.000 0.246 381 G HA3 -0.217 3.726 3.960 -0.029 0.000 0.246 381 G C -0.034 174.815 174.900 -0.084 0.000 0.984 381 G CA -0.039 45.017 45.100 -0.074 0.000 0.633 381 G HN 0.571 nan 8.290 nan 0.000 0.525 382 D N 0.229 120.551 120.400 -0.129 0.000 2.423 382 D HA 0.413 5.035 4.640 -0.029 0.000 0.238 382 D C 0.592 176.837 176.300 -0.091 0.000 1.142 382 D CA 0.247 54.168 54.000 -0.132 0.000 0.884 382 D CB 1.617 42.296 40.800 -0.201 0.000 1.199 382 D HN 0.179 nan 8.370 nan 0.000 0.438 383 V N 2.356 122.249 119.914 -0.034 0.000 2.370 383 V HA 0.250 4.353 4.120 -0.029 0.000 0.283 383 V C 0.138 176.246 176.094 0.024 0.000 1.023 383 V CA -0.698 61.624 62.300 0.037 0.000 0.857 383 V CB 1.718 33.581 31.823 0.067 0.000 0.985 383 V HN 0.209 nan 8.190 nan 0.000 0.443 384 V N 6.951 126.869 119.914 0.007 0.000 2.350 384 V HA 0.500 4.603 4.120 -0.029 0.000 0.285 384 V C -0.171 176.028 176.094 0.175 0.000 1.014 384 V CA -0.317 62.024 62.300 0.068 0.000 0.831 384 V CB 1.484 33.266 31.823 -0.068 0.000 1.000 384 V HN 0.672 nan 8.190 nan 0.000 0.433 385 I N 4.895 125.590 120.570 0.209 0.000 2.378 385 I HA 0.559 4.711 4.170 -0.029 0.000 0.291 385 I C 0.110 176.399 176.117 0.287 0.000 0.992 385 I CA -0.279 61.144 61.300 0.205 0.000 1.154 385 I CB 2.149 40.222 38.000 0.122 0.000 1.315 385 I HN 0.654 nan 8.210 nan 0.000 0.448 386 T N 0.990 115.701 114.554 0.262 0.000 2.841 386 T HA 0.438 4.771 4.350 -0.029 0.000 0.285 386 T C -0.539 174.285 174.700 0.206 0.000 0.991 386 T CA -0.867 61.392 62.100 0.266 0.000 0.966 386 T CB 2.166 71.135 68.868 0.168 0.000 0.962 386 T HN 0.430 nan 8.240 nan 0.000 0.438 387 E N 2.207 122.539 120.200 0.219 0.000 2.366 387 E HA 0.324 4.656 4.350 -0.029 0.000 0.266 387 E C -0.051 176.636 176.600 0.145 0.000 1.051 387 E CA -0.096 56.416 56.400 0.187 0.000 0.884 387 E CB 0.545 30.352 29.700 0.179 0.000 1.006 387 E HN 0.690 nan 8.360 nan 0.000 0.417 388 T N 2.929 117.561 114.554 0.130 0.000 2.891 388 T HA 0.431 4.763 4.350 -0.029 0.000 0.296 388 T C 0.328 175.100 174.700 0.119 0.000 1.025 388 T CA 0.986 63.157 62.100 0.117 0.000 1.149 388 T CB -0.220 68.707 68.868 0.098 0.000 1.007 388 T HN 0.738 nan 8.240 nan 0.000 0.528 389 G N 2.566 111.460 108.800 0.155 0.000 2.316 389 G HA2 0.014 3.956 3.960 -0.029 0.000 0.349 389 G HA3 0.014 3.956 3.960 -0.029 0.000 0.349 389 G C 0.897 175.892 174.900 0.158 0.000 1.274 389 G CA 0.340 45.508 45.100 0.114 0.000 1.018 389 G HN 0.850 nan 8.290 nan 0.000 0.486 390 T N -1.643 112.973 114.554 0.104 0.000 2.737 390 T HA -0.108 4.224 4.350 -0.029 0.000 0.269 390 T C 2.396 177.158 174.700 0.102 0.000 1.040 390 T CA 2.905 65.070 62.100 0.109 0.000 1.142 390 T CB -0.537 68.427 68.868 0.161 0.000 0.861 390 T HN 0.884 nan 8.240 nan 0.000 0.456 391 S N 2.059 117.854 115.700 0.159 0.000 2.351 391 S HA -0.005 4.448 4.470 -0.029 0.000 0.220 391 S C 2.682 177.101 174.600 -0.303 0.000 1.035 391 S CA 1.275 59.493 58.200 0.031 0.000 1.031 391 S CB -1.072 62.307 63.200 0.298 0.000 0.928 391 S HN 0.820 nan 8.310 nan 0.000 0.433 392 A N 0.514 123.278 122.820 -0.093 0.000 1.940 392 A HA -0.085 4.217 4.320 -0.029 0.000 0.219 392 A C 1.870 179.207 177.584 -0.411 0.000 1.176 392 A CA 1.523 53.440 52.037 -0.200 0.000 0.631 392 A CB -0.832 18.091 19.000 -0.129 0.000 0.814 392 A HN 0.480 nan 8.150 nan 0.000 0.446 393 F N -0.094 119.641 119.950 -0.358 0.000 2.234 393 F HA 0.085 4.593 4.527 -0.031 0.000 0.296 393 F C 2.619 178.096 175.800 -0.538 0.000 1.089 393 F CA 0.979 58.753 58.000 -0.375 0.000 1.343 393 F CB -0.778 38.041 39.000 -0.302 0.000 1.040 393 F HN 0.272 nan 8.300 nan 0.000 0.498 394 G N -0.233 108.113 108.800 -0.756 0.000 2.408 394 G HA2 -0.229 3.714 3.960 -0.029 0.000 0.217 394 G HA3 -0.229 3.714 3.960 -0.029 0.000 0.217 394 G C 1.667 175.810 174.900 -1.262 0.000 1.150 394 G CA 0.614 44.799 45.100 -1.525 0.000 0.776 394 G HN 0.256 nan 8.290 nan 0.000 0.542 395 I N 1.781 121.675 120.570 -1.128 0.000 2.335 395 I HA -0.166 3.987 4.170 -0.029 0.000 0.251 395 I C 2.114 178.014 176.117 -0.362 0.000 1.129 395 I CA 0.764 61.729 61.300 -0.558 0.000 1.402 395 I CB -0.286 37.528 38.000 -0.310 0.000 1.069 395 I HN 0.026 nan 8.210 nan 0.000 0.424 396 N N 0.422 118.903 118.700 -0.365 0.000 2.184 396 N HA -0.282 4.441 4.740 -0.029 0.000 0.190 396 N C 1.720 177.122 175.510 -0.181 0.000 1.011 396 N CA 1.596 54.488 53.050 -0.264 0.000 0.867 396 N CB -0.421 37.931 38.487 -0.226 0.000 0.993 396 N HN 0.669 nan 8.380 nan 0.000 0.433 397 Q N -0.004 119.702 119.800 -0.156 0.000 2.356 397 Q HA 0.054 4.376 4.340 -0.029 0.000 0.205 397 Q C -0.434 175.563 176.000 -0.006 0.000 0.901 397 Q CA 0.204 55.974 55.803 -0.054 0.000 0.938 397 Q CB 0.294 29.017 28.738 -0.026 0.000 1.081 397 Q HN 0.039 nan 8.270 nan 0.000 0.517 398 T N 1.446 115.987 114.554 -0.023 0.000 2.884 398 T HA 0.066 4.399 4.350 -0.029 0.000 0.298 398 T C -0.881 173.849 174.700 0.050 0.000 0.998 398 T CA -0.155 61.986 62.100 0.070 0.000 1.124 398 T CB 0.589 69.562 68.868 0.174 0.000 0.931 398 T HN 0.220 nan 8.240 nan 0.000 0.531 399 H N 3.450 122.538 119.070 0.030 0.000 2.705 399 H HA 0.338 4.877 4.556 -0.029 0.000 0.291 399 H C -0.707 174.723 175.328 0.169 0.000 1.085 399 H CA -1.096 54.970 56.048 0.030 0.000 1.357 399 H CB -0.276 29.507 29.762 0.036 0.000 1.419 399 H HN 0.280 nan 8.280 nan 0.000 0.462 400 F N 6.320 126.106 119.950 -0.272 0.000 2.429 400 F HA 0.245 4.754 4.527 -0.030 0.000 0.348 400 F C -1.656 173.923 175.800 -0.368 0.000 1.109 400 F CA -3.023 54.823 58.000 -0.257 0.000 1.232 400 F CB 0.454 39.319 39.000 -0.225 0.000 1.157 400 F HN 0.539 nan 8.300 nan 0.000 0.564 401 P HA -0.015 nan 4.420 nan 0.000 0.270 401 P C -0.251 176.972 177.300 -0.129 0.000 1.227 401 P CA -0.187 62.831 63.100 -0.137 0.000 0.788 401 P CB 0.454 32.080 31.700 -0.123 0.000 0.926 402 N N 1.699 120.329 118.700 -0.117 0.000 2.344 402 N HA -0.067 4.655 4.740 -0.029 0.000 0.236 402 N C 0.693 176.158 175.510 -0.075 0.000 1.279 402 N CA 0.472 53.467 53.050 -0.091 0.000 0.882 402 N CB -0.838 37.612 38.487 -0.063 0.000 1.110 402 N HN 0.500 nan 8.380 nan 0.000 0.436 403 N N -0.971 117.697 118.700 -0.054 0.000 2.740 403 N HA -0.191 4.532 4.740 -0.029 0.000 0.248 403 N C -1.375 174.102 175.510 -0.055 0.000 1.062 403 N CA 0.748 53.776 53.050 -0.037 0.000 0.704 403 N CB -1.156 37.311 38.487 -0.033 0.000 0.968 403 N HN 0.480 nan 8.380 nan 0.000 0.547 404 T N 1.480 115.983 114.554 -0.085 0.000 2.767 404 T HA 0.239 4.571 4.350 -0.029 0.000 0.284 404 T C -0.514 174.123 174.700 -0.104 0.000 0.973 404 T CA -0.316 61.668 62.100 -0.192 0.000 0.996 404 T CB 0.750 69.311 68.868 -0.511 0.000 0.927 404 T HN 0.223 nan 8.240 nan 0.000 0.456 405 Y N 2.603 122.808 120.300 -0.159 0.000 2.367 405 Y HA 0.547 5.076 4.550 -0.035 0.000 0.342 405 Y C 0.528 176.401 175.900 -0.046 0.000 0.979 405 Y CA -0.525 57.535 58.100 -0.067 0.000 1.161 405 Y CB 0.521 38.949 38.460 -0.052 0.000 1.155 405 Y HN 0.760 nan 8.280 nan 0.000 0.503 406 G N 6.193 114.751 108.800 -0.404 0.000 2.412 406 G HA2 0.589 4.532 3.960 -0.029 0.000 0.318 406 G HA3 0.589 4.532 3.960 -0.029 0.000 0.318 406 G C -1.340 173.463 174.900 -0.162 0.000 1.146 406 G CA -0.717 44.321 45.100 -0.104 0.000 0.882 406 G HN 0.690 nan 8.290 nan 0.000 0.501 407 I N 0.850 121.467 120.570 0.078 0.000 2.500 407 I HA 0.392 4.544 4.170 -0.029 0.000 0.286 407 I C -0.414 175.812 176.117 0.182 0.000 1.063 407 I CA -0.422 60.975 61.300 0.161 0.000 1.062 407 I CB 2.269 40.431 38.000 0.269 0.000 1.223 407 I HN 0.439 nan 8.210 nan 0.000 0.435 408 S N 4.931 120.716 115.700 0.142 0.000 2.689 408 S HA 0.226 4.678 4.470 -0.029 0.000 0.274 408 S C -0.737 173.899 174.600 0.060 0.000 1.176 408 S CA -0.467 57.797 58.200 0.107 0.000 1.014 408 S CB 1.499 64.707 63.200 0.013 0.000 1.071 408 S HN 0.655 nan 8.310 nan 0.000 0.478 409 Q N 4.405 124.235 119.800 0.050 0.000 3.181 409 Q HA 0.231 4.554 4.340 -0.029 0.000 0.293 409 Q C 0.822 176.819 176.000 -0.005 0.000 1.406 409 Q CA -0.190 55.571 55.803 -0.070 0.000 1.026 409 Q CB -0.023 28.515 28.738 -0.334 0.000 1.630 409 Q HN 0.701 nan 8.270 nan 0.000 0.553 410 V N 1.921 121.838 119.914 0.005 0.000 2.515 410 V HA -0.238 3.865 4.120 -0.029 0.000 0.250 410 V C 1.704 177.834 176.094 0.060 0.000 1.058 410 V CA 1.286 63.603 62.300 0.027 0.000 1.064 410 V CB -0.275 31.535 31.823 -0.022 0.000 0.675 410 V HN 0.575 nan 8.190 nan 0.000 0.461 411 L N -0.908 120.347 121.223 0.053 0.000 2.121 411 L HA 0.032 4.355 4.340 -0.029 0.000 0.200 411 L C 2.091 179.041 176.870 0.132 0.000 1.077 411 L CA 1.810 56.692 54.840 0.070 0.000 0.766 411 L CB -0.761 41.362 42.059 0.105 0.000 0.931 411 L HN 0.429 nan 8.230 nan 0.000 0.452 412 W N 0.922 122.177 121.300 -0.075 0.000 2.378 412 W HA 0.010 4.644 4.660 -0.044 0.000 0.313 412 W C 1.233 177.719 176.519 -0.055 0.000 1.197 412 W CA 1.328 58.630 57.345 -0.071 0.000 1.304 412 W CB -0.020 29.375 29.460 -0.109 0.000 1.148 412 W HN 0.430 nan 8.180 nan 0.000 0.494 413 G N 1.384 110.151 108.800 -0.054 0.000 2.225 413 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.264 413 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.264 413 G C -0.114 174.689 174.900 -0.163 0.000 1.060 413 G CA 0.435 45.492 45.100 -0.071 0.000 0.833 413 G HN 0.272 nan 8.290 nan 0.000 0.498 414 S N 0.306 115.907 115.700 -0.165 0.000 2.411 414 S HA 0.519 4.971 4.470 -0.029 0.000 0.304 414 S C 1.180 175.789 174.600 0.015 0.000 1.098 414 S CA -0.300 57.846 58.200 -0.090 0.000 1.068 414 S CB -0.419 62.850 63.200 0.116 0.000 1.032 414 S HN 1.201 nan 8.310 nan 0.000 0.511 415 I N 2.792 123.363 120.570 0.003 0.000 2.752 415 I HA 0.481 4.633 4.170 -0.029 0.000 0.289 415 I C 1.256 177.415 176.117 0.071 0.000 1.197 415 I CA 0.783 62.101 61.300 0.030 0.000 1.432 415 I CB -0.041 37.943 38.000 -0.028 0.000 1.359 415 I HN 0.749 nan 8.210 nan 0.000 0.571 416 G N 4.765 113.607 108.800 0.069 0.000 2.279 416 G HA2 -0.364 3.578 3.960 -0.029 0.000 0.223 416 G HA3 -0.364 3.578 3.960 -0.029 0.000 0.223 416 G C 0.530 175.373 174.900 -0.095 0.000 1.015 416 G CA 0.427 45.579 45.100 0.087 0.000 0.621 416 G HN 0.915 nan 8.290 nan 0.000 0.506 417 F N 3.134 122.720 119.950 -0.606 0.000 2.079 417 F HA -0.254 4.300 4.527 0.045 0.000 0.296 417 F C 2.767 178.285 175.800 -0.470 0.000 1.084 417 F CA 3.776 61.076 58.000 -1.167 0.000 1.236 417 F CB -0.684 37.938 39.000 -0.630 0.000 0.984 417 F HN 0.523 nan 8.300 nan 0.000 0.488 418 T N -3.603 110.743 114.554 -0.347 0.000 2.985 418 T HA -0.087 4.246 4.350 -0.029 0.000 0.266 418 T C 1.848 176.413 174.700 -0.225 0.000 1.076 418 T CA 1.327 63.200 62.100 -0.379 0.000 1.135 418 T CB -1.098 67.742 68.868 -0.046 0.000 0.890 418 T HN 0.352 nan 8.240 nan 0.000 0.480 419 T N 1.838 116.341 114.554 -0.085 0.000 2.635 419 T HA -0.042 4.291 4.350 -0.029 0.000 0.267 419 T C 2.270 176.945 174.700 -0.042 0.000 1.040 419 T CA 1.637 63.732 62.100 -0.007 0.000 1.156 419 T CB -1.162 67.756 68.868 0.084 0.000 0.863 419 T HN 0.604 nan 8.240 nan 0.000 0.430 420 G N 0.888 109.666 108.800 -0.037 0.000 2.408 420 G HA2 0.057 4.000 3.960 -0.029 0.000 0.217 420 G HA3 0.057 4.000 3.960 -0.029 0.000 0.217 420 G C 1.848 176.649 174.900 -0.166 0.000 1.150 420 G CA 0.766 45.861 45.100 -0.008 0.000 0.776 420 G HN 0.602 nan 8.290 nan 0.000 0.542 421 A N 0.309 122.863 122.820 -0.444 0.000 1.972 421 A HA -0.011 4.292 4.320 -0.029 0.000 0.219 421 A C 2.487 179.940 177.584 -0.219 0.000 1.169 421 A CA 2.376 54.119 52.037 -0.491 0.000 0.635 421 A CB -0.756 17.596 19.000 -1.079 0.000 0.810 421 A HN 0.292 nan 8.150 nan 0.000 0.446 422 T N -0.086 114.367 114.554 -0.170 0.000 2.812 422 T HA -0.091 4.242 4.350 -0.029 0.000 0.264 422 T C 1.832 176.512 174.700 -0.033 0.000 1.042 422 T CA 1.372 63.434 62.100 -0.063 0.000 1.140 422 T CB -0.328 68.520 68.868 -0.034 0.000 0.870 422 T HN 0.385 nan 8.240 nan 0.000 0.445 423 L N 1.385 122.592 121.223 -0.027 0.000 2.046 423 L HA 0.084 4.406 4.340 -0.029 0.000 0.208 423 L C 2.393 179.336 176.870 0.121 0.000 1.077 423 L CA 2.055 56.895 54.840 -0.001 0.000 0.747 423 L CB -0.982 41.118 42.059 0.068 0.000 0.896 423 L HN 0.268 nan 8.230 nan 0.000 0.432 424 G N -1.486 107.392 108.800 0.130 0.000 2.426 424 G HA2 -0.059 3.883 3.960 -0.029 0.000 0.214 424 G HA3 -0.059 3.883 3.960 -0.029 0.000 0.214 424 G C 1.564 176.671 174.900 0.346 0.000 1.156 424 G CA 0.505 45.779 45.100 0.289 0.000 0.802 424 G HN 0.610 nan 8.290 nan 0.000 0.534 425 A N 1.196 124.093 122.820 0.128 0.000 1.930 425 A HA 0.342 4.644 4.320 -0.029 0.000 0.217 425 A C 2.744 180.364 177.584 0.061 0.000 1.175 425 A CA 2.016 54.091 52.037 0.063 0.000 0.627 425 A CB -0.606 18.409 19.000 0.024 0.000 0.815 425 A HN 0.640 nan 8.150 nan 0.000 0.443 426 A N -1.090 121.753 122.820 0.039 0.000 1.898 426 A HA 0.019 4.321 4.320 -0.029 0.000 0.216 426 A C 1.997 179.591 177.584 0.016 0.000 1.181 426 A CA 1.267 53.288 52.037 -0.026 0.000 0.620 426 A CB -0.749 18.178 19.000 -0.122 0.000 0.819 426 A HN 0.491 nan 8.150 nan 0.000 0.442 427 F N 0.209 120.227 119.950 0.112 0.000 2.095 427 F HA -0.204 4.273 4.527 -0.084 0.000 0.298 427 F C 2.855 178.729 175.800 0.124 0.000 1.104 427 F CA 1.052 59.130 58.000 0.130 0.000 1.232 427 F CB -0.190 38.947 39.000 0.229 0.000 0.987 427 F HN 0.293 nan 8.300 nan 0.000 0.475 428 A N 0.006 122.988 122.820 0.269 0.000 1.877 428 A HA -0.130 4.172 4.320 -0.029 0.000 0.216 428 A C 2.339 179.872 177.584 -0.085 0.000 1.186 428 A CA 1.725 53.667 52.037 -0.159 0.000 0.620 428 A CB -1.331 17.404 19.000 -0.441 0.000 0.822 428 A HN 0.335 nan 8.150 nan 0.000 0.443 429 A N -0.488 122.308 122.820 -0.039 0.000 1.908 429 A HA -0.216 4.086 4.320 -0.029 0.000 0.218 429 A C 2.038 179.616 177.584 -0.010 0.000 1.181 429 A CA 1.860 53.871 52.037 -0.042 0.000 0.627 429 A CB -0.584 18.401 19.000 -0.025 0.000 0.818 429 A HN 0.671 nan 8.150 nan 0.000 0.445 430 E N -0.221 119.997 120.200 0.029 0.000 2.110 430 E HA -0.228 4.104 4.350 -0.029 0.000 0.193 430 E C 1.779 178.404 176.600 0.041 0.000 0.988 430 E CA 1.467 57.894 56.400 0.044 0.000 0.804 430 E CB -0.089 29.661 29.700 0.083 0.000 0.745 430 E HN 0.783 nan 8.360 nan 0.000 0.458 431 E N -0.237 119.988 120.200 0.041 0.000 2.285 431 E HA -0.054 4.279 4.350 -0.029 0.000 0.194 431 E C 1.946 178.540 176.600 -0.009 0.000 0.997 431 E CA 0.429 56.844 56.400 0.025 0.000 0.845 431 E CB 0.218 29.939 29.700 0.034 0.000 0.782 431 E HN 0.345 nan 8.360 nan 0.000 0.491 432 I N 0.341 120.891 120.570 -0.033 0.000 2.385 432 I HA -0.034 4.119 4.170 -0.029 0.000 0.244 432 I C 0.428 176.527 176.117 -0.030 0.000 1.089 432 I CA 0.569 61.840 61.300 -0.048 0.000 1.410 432 I CB 0.633 38.583 38.000 -0.082 0.000 1.117 432 I HN -0.041 nan 8.210 nan 0.000 0.429 433 D N -0.763 119.622 120.400 -0.024 0.000 2.369 433 D HA 0.134 4.757 4.640 -0.029 0.000 0.212 433 D C -2.282 174.012 176.300 -0.009 0.000 1.326 433 D CA -1.372 52.617 54.000 -0.017 0.000 0.933 433 D CB 1.536 42.320 40.800 -0.026 0.000 1.516 433 D HN -0.208 nan 8.370 nan 0.000 0.557 434 P HA -0.054 nan 4.420 nan 0.000 0.225 434 P C 0.875 178.177 177.300 0.003 0.000 1.148 434 P CA 0.728 63.833 63.100 0.008 0.000 0.779 434 P CB 0.377 32.085 31.700 0.014 0.000 0.780 435 K N -0.073 120.325 120.400 -0.004 0.000 2.374 435 K HA 0.062 4.365 4.320 -0.029 0.000 0.196 435 K C 0.743 177.335 176.600 -0.014 0.000 1.023 435 K CA 0.149 56.432 56.287 -0.007 0.000 1.103 435 K CB 0.083 32.576 32.500 -0.012 0.000 0.848 435 K HN 0.389 nan 8.250 nan 0.000 0.528 436 K N 1.462 121.852 120.400 -0.017 0.000 2.368 436 K HA 0.163 4.466 4.320 -0.029 0.000 0.282 436 K C -0.364 176.235 176.600 -0.001 0.000 1.035 436 K CA -0.254 56.019 56.287 -0.024 0.000 0.973 436 K CB 0.891 33.370 32.500 -0.036 0.000 0.957 436 K HN -0.188 nan 8.250 nan 0.000 0.474 437 R N 2.065 122.560 120.500 -0.007 0.000 2.410 437 R HA 0.268 4.590 4.340 -0.029 0.000 0.288 437 R C -0.733 175.598 176.300 0.051 0.000 1.051 437 R CA -0.857 55.275 56.100 0.053 0.000 1.021 437 R CB 1.523 31.814 30.300 -0.016 0.000 1.032 437 R HN 0.415 nan 8.270 nan 0.000 0.481 438 V N 5.397 125.384 119.914 0.122 0.000 2.334 438 V HA 0.389 4.491 4.120 -0.029 0.000 0.281 438 V C -0.131 176.071 176.094 0.181 0.000 1.016 438 V CA -0.534 61.828 62.300 0.103 0.000 0.832 438 V CB 1.235 33.095 31.823 0.061 0.000 0.999 438 V HN 0.607 nan 8.190 nan 0.000 0.439 439 I N 6.064 126.709 120.570 0.125 0.000 2.418 439 I HA 0.462 4.615 4.170 -0.029 0.000 0.287 439 I C -0.855 175.275 176.117 0.023 0.000 1.008 439 I CA -0.629 60.745 61.300 0.123 0.000 1.104 439 I CB 1.915 39.961 38.000 0.075 0.000 1.264 439 I HN 0.412 nan 8.210 nan 0.000 0.438 440 L N 7.496 128.724 121.223 0.008 0.000 2.322 440 L HA 0.611 4.934 4.340 -0.029 0.000 0.281 440 L C -1.535 175.259 176.870 -0.127 0.000 1.014 440 L CA -0.024 54.824 54.840 0.013 0.000 0.815 440 L CB 1.042 43.147 42.059 0.076 0.000 1.247 440 L HN 0.278 nan 8.230 nan 0.000 0.421 441 F N 6.542 126.685 119.950 0.322 0.000 2.402 441 F HA 0.579 5.090 4.527 -0.027 0.000 0.355 441 F C 0.011 175.980 175.800 0.283 0.000 1.123 441 F CA -0.376 57.839 58.000 0.359 0.000 1.021 441 F CB 1.439 40.697 39.000 0.430 0.000 1.160 441 F HN 0.380 nan 8.300 nan 0.000 0.451 442 I N 1.937 122.738 120.570 0.384 0.000 2.730 442 I HA 0.747 4.899 4.170 -0.029 0.000 0.298 442 I C 0.101 176.358 176.117 0.234 0.000 1.089 442 I CA -0.529 60.929 61.300 0.263 0.000 1.041 442 I CB 1.707 39.813 38.000 0.176 0.000 1.235 442 I HN 0.603 nan 8.210 nan 0.000 0.423 443 G N 3.439 112.357 108.800 0.197 0.000 2.572 443 G HA2 0.116 4.058 3.960 -0.029 0.000 0.261 443 G HA3 0.116 4.058 3.960 -0.029 0.000 0.261 443 G C 0.488 175.454 174.900 0.109 0.000 1.197 443 G CA 0.194 45.392 45.100 0.164 0.000 0.870 443 G HN 0.807 nan 8.290 nan 0.000 0.548 444 D N 0.135 120.583 120.400 0.081 0.000 2.144 444 D HA -0.093 4.530 4.640 -0.029 0.000 0.199 444 D C 2.184 178.514 176.300 0.049 0.000 0.984 444 D CA 1.410 55.439 54.000 0.047 0.000 0.834 444 D CB -0.919 39.927 40.800 0.078 0.000 0.955 444 D HN 0.468 nan 8.370 nan 0.000 0.465 445 G N 0.288 109.172 108.800 0.140 0.000 2.404 445 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.215 445 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.215 445 G C 1.844 176.847 174.900 0.172 0.000 1.174 445 G CA 1.160 46.427 45.100 0.278 0.000 0.780 445 G HN 0.359 nan 8.290 nan 0.000 0.537 446 S N 0.494 116.265 115.700 0.119 0.000 2.383 446 S HA -0.128 4.324 4.470 -0.029 0.000 0.229 446 S C 2.175 176.839 174.600 0.107 0.000 1.030 446 S CA 1.135 59.388 58.200 0.088 0.000 1.002 446 S CB -0.332 62.922 63.200 0.089 0.000 0.829 446 S HN 0.245 nan 8.310 nan 0.000 0.467 447 L N 2.139 123.426 121.223 0.107 0.000 2.043 447 L HA -0.200 4.123 4.340 -0.029 0.000 0.212 447 L C 2.280 179.258 176.870 0.179 0.000 1.075 447 L CA 1.775 56.704 54.840 0.149 0.000 0.752 447 L CB -0.698 41.460 42.059 0.166 0.000 0.891 447 L HN 0.315 nan 8.230 nan 0.000 0.432 448 Q N -1.148 118.659 119.800 0.013 0.000 2.181 448 Q HA -0.222 4.101 4.340 -0.029 0.000 0.205 448 Q C 2.121 178.277 176.000 0.260 0.000 0.980 448 Q CA 1.499 57.295 55.803 -0.012 0.000 0.862 448 Q CB -0.287 28.219 28.738 -0.388 0.000 0.905 448 Q HN 0.429 nan 8.270 nan 0.000 0.429 449 L N -0.119 121.222 121.223 0.196 0.000 2.141 449 L HA -0.098 4.225 4.340 -0.029 0.000 0.209 449 L C 2.023 179.039 176.870 0.243 0.000 1.094 449 L CA 1.836 56.804 54.840 0.214 0.000 0.763 449 L CB -0.316 41.856 42.059 0.188 0.000 0.908 449 L HN 0.323 nan 8.230 nan 0.000 0.437 450 T N -6.751 107.954 114.554 0.252 0.000 3.209 450 T HA 0.113 4.445 4.350 -0.029 0.000 0.295 450 T C 1.410 176.248 174.700 0.231 0.000 0.977 450 T CA 0.310 62.555 62.100 0.242 0.000 0.922 450 T CB -0.311 68.721 68.868 0.273 0.000 1.152 450 T HN -0.106 nan 8.240 nan 0.000 0.527 451 V N 2.852 122.954 119.914 0.312 0.000 2.370 451 V HA -0.291 3.811 4.120 -0.029 0.000 0.252 451 V C 2.772 179.044 176.094 0.297 0.000 1.068 451 V CA 2.753 65.283 62.300 0.384 0.000 1.061 451 V CB -0.464 31.727 31.823 0.613 0.000 0.656 451 V HN 0.757 nan 8.190 nan 0.000 0.455 452 Q N -0.776 119.094 119.800 0.116 0.000 2.364 452 Q HA -0.243 4.080 4.340 -0.029 0.000 0.209 452 Q C 1.763 177.636 176.000 -0.212 0.000 0.977 452 Q CA 1.821 57.472 55.803 -0.254 0.000 0.885 452 Q CB -0.524 28.077 28.738 -0.229 0.000 0.941 452 Q HN 0.618 nan 8.270 nan 0.000 0.464 453 E N 1.180 121.373 120.200 -0.012 0.000 2.418 453 E HA 0.049 4.381 4.350 -0.029 0.000 0.197 453 E C 1.799 178.413 176.600 0.023 0.000 1.026 453 E CA 0.282 56.690 56.400 0.014 0.000 0.862 453 E CB -0.332 29.407 29.700 0.065 0.000 0.799 453 E HN 0.483 nan 8.360 nan 0.000 0.518 454 I N -0.145 120.462 120.570 0.062 0.000 2.248 454 I HA -0.333 3.819 4.170 -0.029 0.000 0.248 454 I C 2.355 178.514 176.117 0.069 0.000 1.107 454 I CA 1.395 62.764 61.300 0.117 0.000 1.373 454 I CB -0.408 37.761 38.000 0.281 0.000 1.055 454 I HN 0.142 nan 8.210 nan 0.000 0.418 455 S N 0.320 115.969 115.700 -0.085 0.000 2.383 455 S HA -0.202 4.250 4.470 -0.029 0.000 0.229 455 S C 2.010 176.604 174.600 -0.010 0.000 1.030 455 S CA 2.287 60.419 58.200 -0.114 0.000 1.002 455 S CB -0.407 62.529 63.200 -0.439 0.000 0.829 455 S HN 0.458 nan 8.310 nan 0.000 0.467 456 T N 2.249 116.815 114.554 0.020 0.000 2.904 456 T HA 0.075 4.407 4.350 -0.029 0.000 0.267 456 T C 1.821 176.619 174.700 0.164 0.000 1.059 456 T CA 1.474 63.657 62.100 0.138 0.000 1.137 456 T CB -0.289 68.681 68.868 0.170 0.000 0.879 456 T HN 0.440 nan 8.240 nan 0.000 0.467 457 M N 0.491 120.124 119.600 0.056 0.000 2.086 457 M HA 0.028 4.491 4.480 -0.029 0.000 0.261 457 M C 2.189 178.505 176.300 0.026 0.000 1.067 457 M CA 1.631 56.922 55.300 -0.015 0.000 1.116 457 M CB -0.689 31.892 32.600 -0.033 0.000 1.348 457 M HN 0.162 nan 8.290 nan 0.000 0.407 458 I N 0.540 121.132 120.570 0.036 0.000 2.151 458 I HA -0.340 3.813 4.170 -0.029 0.000 0.243 458 I C 2.726 178.854 176.117 0.018 0.000 1.080 458 I CA 1.664 62.982 61.300 0.029 0.000 1.339 458 I CB -0.539 37.483 38.000 0.035 0.000 1.039 458 I HN 0.351 nan 8.210 nan 0.000 0.409 459 R N 0.058 120.568 120.500 0.016 0.000 2.189 459 R HA -0.162 4.161 4.340 -0.029 0.000 0.223 459 R C 1.405 177.569 176.300 -0.227 0.000 1.092 459 R CA 1.231 57.270 56.100 -0.101 0.000 0.989 459 R CB -0.606 29.620 30.300 -0.124 0.000 0.876 459 R HN 0.381 nan 8.270 nan 0.000 0.457 460 W N 1.024 122.327 121.300 0.006 0.000 3.316 460 W HA 0.362 5.007 4.660 -0.026 0.000 0.327 460 W C 0.721 177.226 176.519 -0.024 0.000 1.232 460 W CA 0.358 57.714 57.345 0.019 0.000 1.805 460 W CB 0.552 30.032 29.460 0.033 0.000 1.090 460 W HN 0.360 nan 8.180 nan 0.000 0.654 461 G N 1.821 110.680 108.800 0.099 0.000 2.341 461 G HA2 -0.325 3.617 3.960 -0.029 0.000 0.292 461 G HA3 -0.325 3.617 3.960 -0.029 0.000 0.292 461 G C 0.062 174.983 174.900 0.035 0.000 1.021 461 G CA -0.053 45.078 45.100 0.052 0.000 0.905 461 G HN 0.214 nan 8.290 nan 0.000 0.508 462 L N -1.525 119.696 121.223 -0.003 0.000 2.453 462 L HA 0.503 4.825 4.340 -0.029 0.000 0.261 462 L C 1.097 177.922 176.870 -0.076 0.000 1.179 462 L CA -0.143 54.651 54.840 -0.077 0.000 0.813 462 L CB 1.004 42.937 42.059 -0.211 0.000 1.110 462 L HN 0.105 nan 8.230 nan 0.000 0.466 463 K N 1.408 121.753 120.400 -0.090 0.000 3.123 463 K HA 0.250 4.552 4.320 -0.029 0.000 0.209 463 K C -2.427 174.063 176.600 -0.183 0.000 1.132 463 K CA -1.076 55.129 56.287 -0.137 0.000 0.992 463 K CB 0.407 32.831 32.500 -0.126 0.000 0.773 463 K HN 0.317 nan 8.250 nan 0.000 0.458 464 P HA -0.010 nan 4.420 nan 0.000 0.274 464 P C -0.833 176.366 177.300 -0.168 0.000 1.246 464 P CA -0.157 62.915 63.100 -0.047 0.000 0.795 464 P CB 0.592 32.287 31.700 -0.009 0.000 1.006 465 Y N 0.347 120.608 120.300 -0.065 0.000 2.353 465 Y HA 0.342 4.872 4.550 -0.034 0.000 0.340 465 Y C 0.494 176.317 175.900 -0.128 0.000 0.972 465 Y CA -0.374 57.640 58.100 -0.143 0.000 1.157 465 Y CB 0.745 39.182 38.460 -0.037 0.000 1.157 465 Y HN 0.029 nan 8.280 nan 0.000 0.495 466 L N 5.473 126.644 121.223 -0.087 0.000 2.321 466 L HA 0.392 4.714 4.340 -0.029 0.000 0.272 466 L C -1.041 175.763 176.870 -0.110 0.000 1.050 466 L CA -0.444 54.378 54.840 -0.030 0.000 0.893 466 L CB -0.029 42.025 42.059 -0.009 0.000 1.272 466 L HN 0.484 nan 8.230 nan 0.000 0.435 467 F N 2.312 122.238 119.950 -0.040 0.000 2.471 467 F HA 0.213 4.719 4.527 -0.035 0.000 0.365 467 F C 0.489 176.352 175.800 0.105 0.000 1.095 467 F CA -0.303 57.719 58.000 0.038 0.000 1.174 467 F CB 0.934 39.959 39.000 0.043 0.000 1.105 467 F HN 0.067 nan 8.300 nan 0.000 0.535 468 V N 5.961 125.989 119.914 0.191 0.000 2.350 468 V HA 0.213 4.315 4.120 -0.029 0.000 0.276 468 V C -0.146 176.011 176.094 0.106 0.000 1.028 468 V CA -0.739 61.609 62.300 0.080 0.000 0.860 468 V CB 1.132 32.862 31.823 -0.155 0.000 0.990 468 V HN 0.386 nan 8.190 nan 0.000 0.453 469 L N 5.104 126.427 121.223 0.166 0.000 2.334 469 L HA 0.332 4.655 4.340 -0.029 0.000 0.286 469 L C 0.735 177.664 176.870 0.097 0.000 1.108 469 L CA 0.296 55.241 54.840 0.174 0.000 0.875 469 L CB -0.022 42.183 42.059 0.244 0.000 1.246 469 L HN 0.505 nan 8.230 nan 0.000 0.439 470 N N 3.050 121.793 118.700 0.072 0.000 2.508 470 N HA 0.022 4.744 4.740 -0.029 0.000 0.253 470 N C 0.152 175.714 175.510 0.087 0.000 1.145 470 N CA -0.065 53.033 53.050 0.081 0.000 0.973 470 N CB 0.265 38.822 38.487 0.116 0.000 1.305 470 N HN 0.526 nan 8.380 nan 0.000 0.506 471 N N 1.492 120.241 118.700 0.081 0.000 2.282 471 N HA 0.105 4.827 4.740 -0.029 0.000 0.240 471 N C -0.413 175.122 175.510 0.042 0.000 1.182 471 N CA -0.408 52.679 53.050 0.062 0.000 0.874 471 N CB 0.240 38.769 38.487 0.069 0.000 1.126 471 N HN 0.264 nan 8.380 nan 0.000 0.516 472 D N -1.396 119.028 120.400 0.039 0.000 2.873 472 D HA -0.055 4.568 4.640 -0.029 0.000 0.228 472 D C 0.390 176.665 176.300 -0.043 0.000 1.122 472 D CA 1.627 55.629 54.000 0.003 0.000 0.758 472 D CB -1.217 39.581 40.800 -0.002 0.000 1.094 472 D HN 0.828 nan 8.370 nan 0.000 0.434 473 G N -1.057 107.719 108.800 -0.040 0.000 2.270 473 G HA2 0.075 4.017 3.960 -0.029 0.000 0.268 473 G HA3 0.075 4.017 3.960 -0.029 0.000 0.268 473 G C -1.267 173.672 174.900 0.064 0.000 1.312 473 G CA -0.430 44.591 45.100 -0.132 0.000 1.050 473 G HN 0.188 nan 8.290 nan 0.000 0.474 474 Y N 2.254 122.564 120.300 0.018 0.000 2.724 474 Y HA 0.434 4.967 4.550 -0.029 0.000 0.332 474 Y C 2.230 178.142 175.900 0.019 0.000 1.276 474 Y CA -0.084 58.033 58.100 0.029 0.000 1.597 474 Y CB -0.298 38.193 38.460 0.051 0.000 1.584 474 Y HN 0.479 nan 8.280 nan 0.000 0.478 475 T N 1.268 115.918 114.554 0.159 0.000 2.720 475 T HA -0.237 4.096 4.350 -0.029 0.000 0.268 475 T C 2.178 176.901 174.700 0.038 0.000 1.037 475 T CA 1.551 63.697 62.100 0.076 0.000 1.144 475 T CB -0.137 68.767 68.868 0.060 0.000 0.864 475 T HN 0.672 nan 8.240 nan 0.000 0.444 476 I N 0.943 121.525 120.570 0.020 0.000 2.163 476 I HA -0.213 3.939 4.170 -0.029 0.000 0.243 476 I C 2.447 178.546 176.117 -0.031 0.000 1.085 476 I CA 1.656 62.914 61.300 -0.071 0.000 1.347 476 I CB -0.055 37.879 38.000 -0.110 0.000 1.044 476 I HN 0.174 nan 8.210 nan 0.000 0.408 477 E N 0.714 120.945 120.200 0.053 0.000 2.106 477 E HA -0.202 4.131 4.350 -0.029 0.000 0.192 477 E C 2.256 178.931 176.600 0.125 0.000 0.984 477 E CA 0.957 57.423 56.400 0.110 0.000 0.806 477 E CB -0.293 29.530 29.700 0.205 0.000 0.750 477 E HN 0.574 nan 8.360 nan 0.000 0.458 478 R N 0.504 121.067 120.500 0.104 0.000 2.105 478 R HA -0.070 4.252 4.340 -0.029 0.000 0.239 478 R C 2.570 178.880 176.300 0.017 0.000 1.135 478 R CA 0.911 57.041 56.100 0.051 0.000 0.967 478 R CB -0.409 29.904 30.300 0.023 0.000 0.861 478 R HN 0.158 nan 8.270 nan 0.000 0.442 479 L N 0.122 121.343 121.223 -0.003 0.000 2.275 479 L HA -0.145 4.178 4.340 -0.029 0.000 0.215 479 L C 2.112 178.974 176.870 -0.014 0.000 1.119 479 L CA 1.021 55.842 54.840 -0.033 0.000 0.790 479 L CB -0.205 41.803 42.059 -0.084 0.000 0.919 479 L HN 0.201 nan 8.230 nan 0.000 0.443 480 I N -2.283 118.301 120.570 0.024 0.000 2.512 480 I HA -0.047 4.106 4.170 -0.029 0.000 0.247 480 I C 0.619 176.834 176.117 0.162 0.000 1.094 480 I CA 0.428 61.768 61.300 0.067 0.000 1.427 480 I CB 0.308 38.349 38.000 0.068 0.000 1.149 480 I HN 0.175 nan 8.210 nan 0.000 0.438 481 H N -0.654 118.457 119.070 0.069 0.000 3.086 481 H HA 0.459 4.997 4.556 -0.030 0.000 0.353 481 H C -0.221 175.196 175.328 0.148 0.000 1.134 481 H CA -0.227 55.879 56.048 0.098 0.000 1.248 481 H CB 1.501 31.327 29.762 0.107 0.000 1.878 481 H HN 0.220 nan 8.280 nan 0.000 0.527 482 G N 3.742 112.362 108.800 -0.301 0.000 2.401 482 G HA2 -0.267 3.675 3.960 -0.029 0.000 0.283 482 G HA3 -0.267 3.675 3.960 -0.029 0.000 0.283 482 G C 0.819 175.634 174.900 -0.142 0.000 1.117 482 G CA 0.516 45.494 45.100 -0.203 0.000 1.051 482 G HN 0.809 nan 8.290 nan 0.000 0.510 483 E N -0.319 119.807 120.200 -0.124 0.000 2.160 483 E HA -0.162 4.170 4.350 -0.029 0.000 0.195 483 E C 2.184 178.723 176.600 -0.103 0.000 0.991 483 E CA 1.893 58.242 56.400 -0.084 0.000 0.810 483 E CB 0.005 29.660 29.700 -0.075 0.000 0.742 483 E HN 0.826 nan 8.360 nan 0.000 0.466 484 T N -2.365 112.105 114.554 -0.139 0.000 3.182 484 T HA 0.548 4.881 4.350 -0.029 0.000 0.277 484 T C 0.130 174.703 174.700 -0.212 0.000 1.013 484 T CA -0.070 61.945 62.100 -0.142 0.000 0.900 484 T CB 0.784 69.589 68.868 -0.106 0.000 1.098 484 T HN 0.243 nan 8.240 nan 0.000 0.543 485 A N 1.799 124.416 122.820 -0.338 0.000 2.440 485 A HA 0.336 4.639 4.320 -0.029 0.000 0.251 485 A C 1.669 178.959 177.584 -0.489 0.000 1.089 485 A CA -0.461 51.234 52.037 -0.570 0.000 0.779 485 A CB 0.416 18.651 19.000 -1.275 0.000 1.022 485 A HN 0.383 nan 8.150 nan 0.000 0.492 486 Q N 1.855 121.456 119.800 -0.331 0.000 2.217 486 Q HA -0.252 4.070 4.340 -0.029 0.000 0.209 486 Q C 1.281 177.208 176.000 -0.122 0.000 0.988 486 Q CA 2.693 58.389 55.803 -0.178 0.000 0.878 486 Q CB -0.326 28.363 28.738 -0.082 0.000 0.909 486 Q HN 1.033 nan 8.270 nan 0.000 0.424 487 Y N -1.231 119.075 120.300 0.010 0.000 2.571 487 Y HA 0.142 4.674 4.550 -0.030 0.000 0.294 487 Y C 1.180 177.105 175.900 0.041 0.000 1.141 487 Y CA 0.675 58.800 58.100 0.040 0.000 1.308 487 Y CB -0.543 37.968 38.460 0.083 0.000 1.002 487 Y HN 0.045 nan 8.280 nan 0.000 0.551 488 N N -0.397 118.318 118.700 0.026 0.000 2.299 488 N HA 0.088 4.811 4.740 -0.029 0.000 0.187 488 N C -0.349 174.978 175.510 -0.306 0.000 1.099 488 N CA 0.144 53.198 53.050 0.006 0.000 0.867 488 N CB -0.036 38.489 38.487 0.062 0.000 0.974 488 N HN 0.256 nan 8.380 nan 0.000 0.477 489 C N 1.344 120.480 119.300 -0.275 0.000 2.382 489 C HA 0.625 5.068 4.460 -0.029 0.000 0.363 489 C C 0.803 175.576 174.990 -0.362 0.000 1.213 489 C CA -1.092 57.756 59.018 -0.284 0.000 2.363 489 C CB 0.192 27.834 27.740 -0.164 0.000 2.397 489 C HN 0.296 nan 8.230 nan 0.000 0.573 490 I N -0.440 119.947 120.570 -0.305 0.000 2.828 490 I HA 0.510 4.662 4.170 -0.029 0.000 0.302 490 I C -0.700 175.329 176.117 -0.145 0.000 1.101 490 I CA -0.618 60.523 61.300 -0.265 0.000 1.031 490 I CB 1.468 39.263 38.000 -0.341 0.000 1.231 490 I HN 0.469 nan 8.210 nan 0.000 0.427 491 Q N 3.801 123.552 119.800 -0.081 0.000 2.247 491 Q HA 0.132 4.455 4.340 -0.029 0.000 0.288 491 Q C -0.978 175.006 176.000 -0.028 0.000 1.079 491 Q CA 0.818 56.634 55.803 0.021 0.000 0.932 491 Q CB 0.034 28.876 28.738 0.173 0.000 1.133 491 Q HN 0.742 nan 8.270 nan 0.000 0.377 492 N N 3.862 122.584 118.700 0.036 0.000 2.520 492 N HA 0.241 4.963 4.740 -0.029 0.000 0.273 492 N C -1.152 174.493 175.510 0.225 0.000 1.155 492 N CA -0.361 52.709 53.050 0.033 0.000 0.967 492 N CB 0.559 39.059 38.487 0.023 0.000 1.092 492 N HN 0.452 nan 8.380 nan 0.000 0.457 493 W N 0.507 121.661 121.300 -0.243 0.000 2.578 493 W HA 0.290 4.926 4.660 -0.040 0.000 0.346 493 W C -0.007 176.250 176.519 -0.437 0.000 1.075 493 W CA -0.757 56.391 57.345 -0.330 0.000 1.233 493 W CB 0.562 29.810 29.460 -0.354 0.000 1.358 493 W HN 0.291 nan 8.180 nan 0.000 0.574 494 Q N 2.422 122.177 119.800 -0.075 0.000 2.815 494 Q HA 0.016 4.339 4.340 -0.029 0.000 0.235 494 Q C 0.984 176.946 176.000 -0.063 0.000 1.354 494 Q CA 0.244 55.999 55.803 -0.079 0.000 0.953 494 Q CB -0.723 27.975 28.738 -0.066 0.000 1.613 494 Q HN 0.603 nan 8.270 nan 0.000 0.572 495 H N 0.377 119.519 119.070 0.119 0.000 2.431 495 H HA -0.167 4.370 4.556 -0.031 0.000 0.297 495 H C 1.402 176.749 175.328 0.033 0.000 1.115 495 H CA 1.234 57.344 56.048 0.104 0.000 1.277 495 H CB 0.244 30.077 29.762 0.118 0.000 1.372 495 H HN 0.354 nan 8.280 nan 0.000 0.516 496 L N 0.399 121.698 121.223 0.127 0.000 2.376 496 L HA -0.088 4.234 4.340 -0.029 0.000 0.219 496 L C 1.540 178.414 176.870 0.007 0.000 1.133 496 L CA 0.623 55.509 54.840 0.076 0.000 0.816 496 L CB -0.010 42.095 42.059 0.077 0.000 0.933 496 L HN 0.317 nan 8.230 nan 0.000 0.449 497 E N -0.076 120.096 120.200 -0.047 0.000 2.474 497 E HA 0.051 4.383 4.350 -0.029 0.000 0.194 497 E C 2.234 178.684 176.600 -0.250 0.000 1.041 497 E CA 0.189 56.512 56.400 -0.128 0.000 0.874 497 E CB 0.278 29.904 29.700 -0.124 0.000 0.914 497 E HN 0.477 nan 8.360 nan 0.000 0.498 498 L N 0.223 121.308 121.223 -0.231 0.000 2.012 498 L HA -0.189 4.133 4.340 -0.029 0.000 0.210 498 L C 2.384 178.961 176.870 -0.489 0.000 1.073 498 L CA 1.080 55.675 54.840 -0.408 0.000 0.748 498 L CB -0.489 41.464 42.059 -0.177 0.000 0.891 498 L HN 0.139 nan 8.230 nan 0.000 0.431 499 L N -0.213 120.792 121.223 -0.363 0.000 1.955 499 L HA -0.156 4.166 4.340 -0.029 0.000 0.213 499 L C -0.096 176.460 176.870 -0.522 0.000 1.072 499 L CA 1.619 56.188 54.840 -0.452 0.000 0.755 499 L CB -1.916 39.769 42.059 -0.624 0.000 0.888 499 L HN 0.222 nan 8.230 nan 0.000 0.432 500 P HA -0.140 nan 4.420 nan 0.000 0.217 500 P C 1.486 178.662 177.300 -0.208 0.000 1.150 500 P CA 1.605 64.492 63.100 -0.354 0.000 0.832 500 P CB -0.229 31.354 31.700 -0.196 0.000 0.787 501 T N -0.139 114.251 114.554 -0.272 0.000 2.737 501 T HA -0.132 4.200 4.350 -0.029 0.000 0.269 501 T C 1.145 175.763 174.700 -0.136 0.000 1.040 501 T CA 1.240 63.183 62.100 -0.262 0.000 1.142 501 T CB -0.755 67.863 68.868 -0.416 0.000 0.861 501 T HN -0.002 nan 8.240 nan 0.000 0.456 502 F N 0.905 120.788 119.950 -0.111 0.000 2.804 502 F HA 0.399 4.915 4.527 -0.019 0.000 0.303 502 F C 1.942 177.697 175.800 -0.075 0.000 1.154 502 F CA -0.564 57.388 58.000 -0.081 0.000 1.401 502 F CB -0.904 38.057 39.000 -0.066 0.000 1.106 502 F HN 0.332 nan 8.300 nan 0.000 0.568 503 G N -0.227 108.608 108.800 0.059 0.000 2.144 503 G HA2 -0.072 3.871 3.960 -0.029 0.000 0.218 503 G HA3 -0.072 3.871 3.960 -0.029 0.000 0.218 503 G C 0.435 175.335 174.900 -0.000 0.000 0.988 503 G CA -0.189 44.925 45.100 0.023 0.000 0.659 503 G HN 0.625 nan 8.290 nan 0.000 0.522 504 A N -0.514 122.271 122.820 -0.058 0.000 2.462 504 A HA 0.704 5.007 4.320 -0.029 0.000 0.243 504 A C 1.103 178.754 177.584 0.111 0.000 1.076 504 A CA 1.350 53.370 52.037 -0.028 0.000 0.773 504 A CB 0.453 19.335 19.000 -0.196 0.000 1.010 504 A HN 0.383 nan 8.150 nan 0.000 0.493 505 K N 0.119 120.622 120.400 0.171 0.000 2.387 505 K HA 0.115 4.418 4.320 -0.029 0.000 0.197 505 K C -0.339 176.366 176.600 0.174 0.000 1.127 505 K CA 0.512 56.909 56.287 0.185 0.000 0.950 505 K CB 0.551 33.098 32.500 0.078 0.000 1.017 505 K HN 0.682 nan 8.250 nan 0.000 0.519 506 D N 0.662 121.152 120.400 0.149 0.000 2.460 506 D HA 0.187 4.810 4.640 -0.029 0.000 0.232 506 D C -1.333 175.033 176.300 0.110 0.000 1.079 506 D CA -0.550 53.478 54.000 0.047 0.000 0.864 506 D CB 0.279 41.087 40.800 0.014 0.000 1.048 506 D HN 0.091 nan 8.370 nan 0.000 0.523 507 Y N -0.363 119.907 120.300 -0.049 0.000 2.713 507 Y HA 0.641 5.175 4.550 -0.027 0.000 0.335 507 Y C -1.415 174.450 175.900 -0.058 0.000 1.222 507 Y CA -1.152 56.909 58.100 -0.064 0.000 1.061 507 Y CB 0.982 39.410 38.460 -0.053 0.000 1.314 507 Y HN 0.024 nan 8.280 nan 0.000 0.453 508 E N 0.986 121.185 120.200 -0.001 0.000 2.248 508 E HA 0.791 5.123 4.350 -0.029 0.000 0.267 508 E C -1.557 175.144 176.600 0.169 0.000 0.877 508 E CA -1.354 55.021 56.400 -0.042 0.000 0.759 508 E CB 2.313 31.994 29.700 -0.032 0.000 1.182 508 E HN 0.859 nan 8.360 nan 0.000 0.418 509 A N 2.224 125.141 122.820 0.162 0.000 2.375 509 A HA 0.609 4.912 4.320 -0.029 0.000 0.291 509 A C -0.863 176.757 177.584 0.060 0.000 1.160 509 A CA -0.664 51.457 52.037 0.140 0.000 0.747 509 A CB 0.653 19.780 19.000 0.212 0.000 1.170 509 A HN 0.380 nan 8.150 nan 0.000 0.458 510 V N 0.142 120.064 119.914 0.013 0.000 2.876 510 V HA 0.814 4.916 4.120 -0.029 0.000 0.312 510 V C -0.361 175.726 176.094 -0.012 0.000 1.085 510 V CA -1.042 61.249 62.300 -0.015 0.000 0.945 510 V CB 1.685 33.471 31.823 -0.062 0.000 1.017 510 V HN 0.993 nan 8.190 nan 0.000 0.428 511 R N 2.670 123.173 120.500 0.005 0.000 2.346 511 R HA 0.816 5.139 4.340 -0.029 0.000 0.311 511 R C -0.932 175.380 176.300 0.020 0.000 0.983 511 R CA -0.416 55.701 56.100 0.029 0.000 0.880 511 R CB 1.889 32.217 30.300 0.046 0.000 1.100 511 R HN 1.200 nan 8.270 nan 0.000 0.453 512 V N 1.299 121.246 119.914 0.054 0.000 2.540 512 V HA 0.520 4.623 4.120 -0.029 0.000 0.302 512 V C -0.336 175.821 176.094 0.106 0.000 1.035 512 V CA -0.391 61.959 62.300 0.082 0.000 0.873 512 V CB 2.025 33.919 31.823 0.119 0.000 0.992 512 V HN 0.849 nan 8.190 nan 0.000 0.428 513 S N 2.298 118.036 115.700 0.063 0.000 2.593 513 S HA 0.239 4.691 4.470 -0.029 0.000 0.235 513 S C 0.792 175.385 174.600 -0.012 0.000 1.059 513 S CA 0.545 58.764 58.200 0.032 0.000 0.953 513 S CB 0.553 63.761 63.200 0.013 0.000 0.897 513 S HN 1.152 nan 8.310 nan 0.000 0.507 514 T N -0.319 114.225 114.554 -0.016 0.000 2.924 514 T HA 0.417 4.749 4.350 -0.029 0.000 0.291 514 T C 1.365 175.983 174.700 -0.137 0.000 1.045 514 T CA 0.106 62.145 62.100 -0.101 0.000 1.015 514 T CB 1.377 70.194 68.868 -0.086 0.000 1.103 514 T HN 0.056 nan 8.240 nan 0.000 0.496 515 T N -0.606 113.720 114.554 -0.379 0.000 2.720 515 T HA -0.042 4.290 4.350 -0.029 0.000 0.268 515 T C 2.318 176.996 174.700 -0.037 0.000 1.037 515 T CA 1.770 63.557 62.100 -0.522 0.000 1.144 515 T CB -1.485 66.811 68.868 -0.954 0.000 0.864 515 T HN 0.936 nan 8.240 nan 0.000 0.444 516 G N 1.452 110.227 108.800 -0.042 0.000 2.476 516 G HA2 -0.243 3.700 3.960 -0.029 0.000 0.218 516 G HA3 -0.243 3.700 3.960 -0.029 0.000 0.218 516 G C 1.529 176.466 174.900 0.062 0.000 1.164 516 G CA 1.035 46.153 45.100 0.030 0.000 0.768 516 G HN 0.682 nan 8.290 nan 0.000 0.560 517 E N -0.872 119.357 120.200 0.050 0.000 2.072 517 E HA -0.096 4.236 4.350 -0.029 0.000 0.191 517 E C 2.036 178.671 176.600 0.058 0.000 0.985 517 E CA 0.561 56.981 56.400 0.034 0.000 0.801 517 E CB -0.249 29.464 29.700 0.022 0.000 0.750 517 E HN 0.589 nan 8.360 nan 0.000 0.452 518 W N 2.540 123.832 121.300 -0.013 0.000 2.311 518 W HA -0.237 4.404 4.660 -0.032 0.000 0.326 518 W C 1.555 178.099 176.519 0.042 0.000 1.239 518 W CA 1.655 59.029 57.345 0.048 0.000 1.258 518 W CB -0.559 29.017 29.460 0.194 0.000 1.165 518 W HN 0.060 nan 8.180 nan 0.000 0.466 519 N N 0.818 119.775 118.700 0.430 0.000 2.104 519 N HA -0.223 4.499 4.740 -0.029 0.000 0.190 519 N C 1.786 177.340 175.510 0.073 0.000 1.024 519 N CA 2.071 55.302 53.050 0.302 0.000 0.853 519 N CB -0.902 37.777 38.487 0.320 0.000 1.008 519 N HN 0.321 nan 8.380 nan 0.000 0.424 520 K N 0.453 120.869 120.400 0.026 0.000 2.063 520 K HA -0.136 4.166 4.320 -0.029 0.000 0.208 520 K C 1.951 178.474 176.600 -0.130 0.000 1.048 520 K CA 0.916 57.185 56.287 -0.030 0.000 0.928 520 K CB -0.184 32.300 32.500 -0.027 0.000 0.713 520 K HN 0.017 nan 8.250 nan 0.000 0.442 521 L N 1.166 122.220 121.223 -0.281 0.000 2.005 521 L HA -0.127 4.195 4.340 -0.029 0.000 0.207 521 L C 2.361 178.792 176.870 -0.733 0.000 1.072 521 L CA 2.537 57.021 54.840 -0.594 0.000 0.744 521 L CB -0.964 40.635 42.059 -0.767 0.000 0.895 521 L HN 0.450 nan 8.230 nan 0.000 0.433 522 T N -4.903 109.303 114.554 -0.581 0.000 3.055 522 T HA -0.079 4.254 4.350 -0.029 0.000 0.265 522 T C 1.497 176.289 174.700 0.155 0.000 1.111 522 T CA 1.021 62.929 62.100 -0.320 0.000 1.118 522 T CB -0.958 67.660 68.868 -0.416 0.000 0.909 522 T HN 0.514 nan 8.240 nan 0.000 0.501 523 T N -1.005 113.600 114.554 0.085 0.000 3.107 523 T HA 0.150 4.482 4.350 -0.029 0.000 0.249 523 T C 0.283 175.065 174.700 0.136 0.000 1.096 523 T CA -0.279 61.909 62.100 0.147 0.000 1.012 523 T CB -0.516 68.425 68.868 0.123 0.000 0.977 523 T HN 0.459 nan 8.240 nan 0.000 0.527 524 D N 1.425 121.899 120.400 0.123 0.000 2.348 524 D HA 0.116 4.739 4.640 -0.029 0.000 0.253 524 D C 1.257 177.682 176.300 0.208 0.000 1.161 524 D CA -0.262 53.818 54.000 0.134 0.000 0.876 524 D CB 1.115 41.972 40.800 0.096 0.000 1.160 524 D HN 0.358 nan 8.370 nan 0.000 0.459 525 E N 3.249 123.537 120.200 0.146 0.000 2.077 525 E HA -0.243 4.090 4.350 -0.029 0.000 0.193 525 E C 1.289 177.974 176.600 0.141 0.000 0.989 525 E CA 1.214 57.693 56.400 0.131 0.000 0.800 525 E CB 0.219 29.970 29.700 0.085 0.000 0.746 525 E HN 0.456 nan 8.360 nan 0.000 0.452 526 K N -0.378 120.103 120.400 0.135 0.000 2.057 526 K HA -0.127 4.175 4.320 -0.029 0.000 0.206 526 K C 1.923 178.623 176.600 0.166 0.000 1.050 526 K CA 1.297 57.655 56.287 0.118 0.000 0.935 526 K CB -0.304 32.249 32.500 0.087 0.000 0.715 526 K HN 0.162 nan 8.250 nan 0.000 0.439 527 F N 2.359 122.368 119.950 0.099 0.000 2.161 527 F HA -0.223 4.287 4.527 -0.028 0.000 0.300 527 F C 1.924 177.930 175.800 0.344 0.000 1.089 527 F CA 1.548 59.645 58.000 0.161 0.000 1.282 527 F CB 0.016 39.083 39.000 0.112 0.000 1.010 527 F HN 0.037 nan 8.300 nan 0.000 0.485 528 Q N -0.528 119.472 119.800 0.334 0.000 2.436 528 Q HA -0.115 4.207 4.340 -0.029 0.000 0.209 528 Q C -0.010 176.061 176.000 0.118 0.000 0.965 528 Q CA 0.519 56.473 55.803 0.251 0.000 0.910 528 Q CB -0.204 28.658 28.738 0.207 0.000 0.980 528 Q HN 0.266 nan 8.270 nan 0.000 0.491 529 D N 1.287 121.752 120.400 0.108 0.000 2.198 529 D HA 0.006 4.628 4.640 -0.029 0.000 0.245 529 D C -0.464 175.873 176.300 0.062 0.000 1.079 529 D CA -0.521 53.520 54.000 0.067 0.000 0.854 529 D CB 0.686 41.509 40.800 0.039 0.000 1.148 529 D HN 0.091 nan 8.370 nan 0.000 0.456 530 N N 2.117 120.856 118.700 0.064 0.000 3.178 530 N HA -0.034 4.688 4.740 -0.029 0.000 0.300 530 N C 0.506 175.973 175.510 -0.071 0.000 1.242 530 N CA -0.232 52.818 53.050 -0.001 0.000 1.192 530 N CB -0.124 38.407 38.487 0.074 0.000 1.463 530 N HN 0.281 nan 8.380 nan 0.000 0.539 531 T N -2.252 112.246 114.554 -0.092 0.000 3.065 531 T HA 0.076 4.409 4.350 -0.029 0.000 0.252 531 T C 0.739 175.387 174.700 -0.087 0.000 1.099 531 T CA -0.144 61.916 62.100 -0.068 0.000 1.063 531 T CB 0.209 69.050 68.868 -0.045 0.000 0.948 531 T HN 0.636 nan 8.240 nan 0.000 0.506 532 R N -0.437 119.976 120.500 -0.145 0.000 2.690 532 R HA 0.580 4.902 4.340 -0.029 0.000 0.269 532 R C -1.409 174.770 176.300 -0.202 0.000 1.037 532 R CA -1.113 54.912 56.100 -0.126 0.000 0.877 532 R CB 0.641 30.887 30.300 -0.091 0.000 1.255 532 R HN 0.139 nan 8.270 nan 0.000 0.467 533 I N 1.390 121.883 120.570 -0.129 0.000 2.752 533 I HA 0.121 4.274 4.170 -0.029 0.000 0.287 533 I C -0.468 175.562 176.117 -0.146 0.000 1.188 533 I CA 0.316 61.528 61.300 -0.146 0.000 1.427 533 I CB 0.326 38.293 38.000 -0.055 0.000 1.365 533 I HN 0.572 nan 8.210 nan 0.000 0.585 534 R N 6.869 127.229 120.500 -0.234 0.000 2.604 534 R HA 0.591 4.913 4.340 -0.029 0.000 0.281 534 R C -1.645 174.563 176.300 -0.154 0.000 1.020 534 R CA -0.854 55.129 56.100 -0.194 0.000 0.899 534 R CB 2.066 32.161 30.300 -0.341 0.000 1.205 534 R HN 0.564 nan 8.270 nan 0.000 0.450 535 L N 3.792 124.969 121.223 -0.077 0.000 2.362 535 L HA 0.612 4.934 4.340 -0.029 0.000 0.275 535 L C -1.505 175.299 176.870 -0.109 0.000 0.998 535 L CA -0.821 53.969 54.840 -0.084 0.000 0.820 535 L CB 1.494 43.547 42.059 -0.010 0.000 1.270 535 L HN 0.564 nan 8.230 nan 0.000 0.415 536 I N 4.248 124.695 120.570 -0.205 0.000 2.411 536 I HA 0.307 4.459 4.170 -0.029 0.000 0.284 536 I C -0.280 175.809 176.117 -0.047 0.000 1.012 536 I CA -0.157 61.022 61.300 -0.202 0.000 1.119 536 I CB 1.796 39.483 38.000 -0.520 0.000 1.261 536 I HN 0.519 nan 8.210 nan 0.000 0.448 537 E N 5.950 126.160 120.200 0.017 0.000 2.152 537 E HA 0.411 4.743 4.350 -0.029 0.000 0.285 537 E C -1.226 175.443 176.600 0.115 0.000 1.043 537 E CA -0.431 56.005 56.400 0.061 0.000 0.839 537 E CB 0.982 30.740 29.700 0.097 0.000 1.069 537 E HN 0.394 nan 8.360 nan 0.000 0.399 538 V N 6.524 126.536 119.914 0.164 0.000 2.311 538 V HA 0.209 4.311 4.120 -0.029 0.000 0.275 538 V C 0.051 176.233 176.094 0.148 0.000 1.022 538 V CA -0.699 61.739 62.300 0.229 0.000 0.830 538 V CB 0.992 33.030 31.823 0.358 0.000 1.012 538 V HN 0.749 nan 8.190 nan 0.000 0.452 539 M N 6.648 126.318 119.600 0.116 0.000 2.120 539 M HA 0.544 5.006 4.480 -0.029 0.000 0.354 539 M C -0.634 175.698 176.300 0.054 0.000 1.287 539 M CA 0.061 55.409 55.300 0.079 0.000 1.103 539 M CB 0.586 33.224 32.600 0.062 0.000 1.623 539 M HN 0.410 nan 8.290 nan 0.000 0.471 540 L N 4.547 125.799 121.223 0.048 0.000 2.350 540 L HA 0.621 4.943 4.340 -0.029 0.000 0.260 540 L C -2.161 174.723 176.870 0.022 0.000 1.015 540 L CA -1.979 52.877 54.840 0.026 0.000 0.821 540 L CB 2.452 44.532 42.059 0.035 0.000 1.370 540 L HN 0.433 nan 8.230 nan 0.000 0.416 541 P HA 0.104 nan 4.420 nan 0.000 0.268 541 P C 0.329 177.638 177.300 0.015 0.000 1.205 541 P CA -0.179 62.924 63.100 0.006 0.000 0.771 541 P CB 0.598 32.295 31.700 -0.005 0.000 0.858 542 T N 0.989 115.549 114.554 0.009 0.000 2.720 542 T HA -0.100 4.233 4.350 -0.029 0.000 0.268 542 T C 1.373 176.079 174.700 0.010 0.000 1.037 542 T CA 1.465 63.571 62.100 0.010 0.000 1.144 542 T CB -0.273 68.592 68.868 -0.004 0.000 0.864 542 T HN 0.348 nan 8.240 nan 0.000 0.444 543 M N 0.905 120.506 119.600 0.001 0.000 2.371 543 M HA 0.289 4.751 4.480 -0.029 0.000 0.246 543 M C 0.038 176.338 176.300 0.000 0.000 1.103 543 M CA -0.455 54.842 55.300 -0.004 0.000 1.010 543 M CB -0.506 32.085 32.600 -0.014 0.000 1.457 543 M HN 0.073 nan 8.290 nan 0.000 0.486 544 D N 2.135 122.541 120.400 0.010 0.000 2.383 544 D HA 0.452 5.075 4.640 -0.029 0.000 0.252 544 D C -0.759 175.563 176.300 0.037 0.000 1.166 544 D CA 0.318 54.330 54.000 0.019 0.000 0.879 544 D CB 0.841 41.653 40.800 0.019 0.000 1.164 544 D HN 0.297 nan 8.370 nan 0.000 0.462 545 A N 4.009 126.848 122.820 0.032 0.000 2.572 545 A HA 0.664 4.966 4.320 -0.029 0.000 0.295 545 A C -2.706 174.907 177.584 0.048 0.000 1.072 545 A CA -1.366 50.690 52.037 0.032 0.000 0.691 545 A CB 1.416 20.390 19.000 -0.042 0.000 1.291 545 A HN 0.501 nan 8.150 nan 0.000 0.404 546 P HA 0.110 nan 4.420 nan 0.000 0.268 546 P C 0.998 178.292 177.300 -0.009 0.000 1.205 546 P CA 0.377 63.509 63.100 0.054 0.000 0.771 546 P CB 0.845 32.552 31.700 0.012 0.000 0.858 547 S N 2.576 118.277 115.700 0.002 0.000 2.383 547 S HA -0.231 4.221 4.470 -0.029 0.000 0.229 547 S C 1.530 176.109 174.600 -0.035 0.000 1.030 547 S CA 1.372 59.561 58.200 -0.017 0.000 1.002 547 S CB -1.220 61.978 63.200 -0.004 0.000 0.829 547 S HN 0.595 nan 8.310 nan 0.000 0.467 548 N N 2.382 121.073 118.700 -0.016 0.000 2.205 548 N HA -0.114 4.608 4.740 -0.029 0.000 0.186 548 N C 1.637 177.113 175.510 -0.057 0.000 1.015 548 N CA 1.282 54.334 53.050 0.003 0.000 0.862 548 N CB -0.810 37.709 38.487 0.053 0.000 0.986 548 N HN 0.464 nan 8.380 nan 0.000 0.429 549 L N 1.384 122.500 121.223 -0.178 0.000 2.109 549 L HA -0.012 4.310 4.340 -0.029 0.000 0.207 549 L C 2.513 179.157 176.870 -0.376 0.000 1.086 549 L CA 1.014 55.508 54.840 -0.577 0.000 0.760 549 L CB -0.791 40.821 42.059 -0.745 0.000 0.910 549 L HN 0.169 nan 8.230 nan 0.000 0.437 550 V N -1.696 118.093 119.914 -0.208 0.000 2.287 550 V HA -0.304 3.798 4.120 -0.029 0.000 0.248 550 V C 2.582 178.606 176.094 -0.116 0.000 1.053 550 V CA 2.091 64.305 62.300 -0.142 0.000 1.027 550 V CB -0.837 30.934 31.823 -0.086 0.000 0.646 550 V HN 0.421 nan 8.190 nan 0.000 0.447 551 K N 0.357 120.702 120.400 -0.092 0.000 2.001 551 K HA -0.261 4.042 4.320 -0.029 0.000 0.214 551 K C 2.410 178.968 176.600 -0.071 0.000 1.050 551 K CA 2.456 58.706 56.287 -0.062 0.000 0.934 551 K CB -0.749 31.727 32.500 -0.040 0.000 0.718 551 K HN 0.638 nan 8.250 nan 0.000 0.443 552 Q N 0.408 120.146 119.800 -0.104 0.000 2.112 552 Q HA -0.151 4.172 4.340 -0.029 0.000 0.206 552 Q C 1.908 177.842 176.000 -0.109 0.000 0.987 552 Q CA 2.141 57.887 55.803 -0.095 0.000 0.858 552 Q CB -0.511 28.155 28.738 -0.119 0.000 0.905 552 Q HN 0.349 nan 8.270 nan 0.000 0.420 553 A N 0.190 122.894 122.820 -0.192 0.000 1.917 553 A HA -0.314 3.989 4.320 -0.029 0.000 0.219 553 A C 1.994 179.554 177.584 -0.039 0.000 1.182 553 A CA 1.988 53.945 52.037 -0.132 0.000 0.633 553 A CB -0.666 18.241 19.000 -0.156 0.000 0.819 553 A HN 0.653 nan 8.150 nan 0.000 0.448 554 Q N -0.423 119.356 119.800 -0.035 0.000 2.049 554 Q HA -0.011 4.311 4.340 -0.029 0.000 0.198 554 Q C 2.137 178.146 176.000 0.014 0.000 0.971 554 Q CA 1.219 57.020 55.803 -0.004 0.000 0.833 554 Q CB -0.382 28.350 28.738 -0.010 0.000 0.896 554 Q HN 0.664 nan 8.270 nan 0.000 0.434 555 L N 0.598 121.829 121.223 0.013 0.000 2.043 555 L HA -0.205 4.117 4.340 -0.029 0.000 0.212 555 L C 2.416 179.315 176.870 0.049 0.000 1.075 555 L CA 1.457 56.315 54.840 0.030 0.000 0.752 555 L CB -0.939 41.137 42.059 0.028 0.000 0.891 555 L HN 0.295 nan 8.230 nan 0.000 0.432 556 T N -0.120 114.476 114.554 0.070 0.000 2.737 556 T HA -0.108 4.225 4.350 -0.029 0.000 0.265 556 T C 2.080 176.815 174.700 0.059 0.000 1.038 556 T CA 1.189 63.347 62.100 0.097 0.000 1.144 556 T CB -0.261 68.721 68.868 0.190 0.000 0.866 556 T HN 0.436 nan 8.240 nan 0.000 0.434 557 A N 1.799 124.649 122.820 0.049 0.000 1.892 557 A HA 0.000 4.303 4.320 -0.029 0.000 0.218 557 A C 2.670 180.272 177.584 0.030 0.000 1.188 557 A CA 2.178 54.241 52.037 0.043 0.000 0.631 557 A CB -1.303 17.734 19.000 0.062 0.000 0.822 557 A HN 0.522 nan 8.150 nan 0.000 0.447 558 A N -1.148 121.692 122.820 0.033 0.000 1.883 558 A HA -0.121 4.181 4.320 -0.029 0.000 0.217 558 A C 2.318 179.918 177.584 0.025 0.000 1.186 558 A CA 2.462 54.516 52.037 0.028 0.000 0.624 558 A CB -1.479 17.538 19.000 0.029 0.000 0.822 558 A HN 0.465 nan 8.150 nan 0.000 0.444 559 T N 0.941 115.515 114.554 0.033 0.000 2.699 559 T HA -0.168 4.164 4.350 -0.029 0.000 0.268 559 T C 1.759 176.469 174.700 0.017 0.000 1.036 559 T CA 1.667 63.788 62.100 0.035 0.000 1.147 559 T CB -0.449 68.449 68.868 0.051 0.000 0.862 559 T HN 0.545 nan 8.240 nan 0.000 0.446 560 N N 1.401 120.105 118.700 0.006 0.000 2.216 560 N HA 0.081 4.803 4.740 -0.029 0.000 0.183 560 N C 1.911 177.408 175.510 -0.022 0.000 1.017 560 N CA 1.106 54.148 53.050 -0.014 0.000 0.861 560 N CB -0.436 38.035 38.487 -0.026 0.000 0.986 560 N HN 0.440 nan 8.380 nan 0.000 0.428 561 A N 0.690 123.499 122.820 -0.019 0.000 2.208 561 A HA 0.054 4.357 4.320 -0.029 0.000 0.209 561 A C 1.186 178.765 177.584 -0.008 0.000 1.161 561 A CA 0.874 52.898 52.037 -0.021 0.000 0.782 561 A CB -0.127 18.863 19.000 -0.017 0.000 0.816 561 A HN 0.356 nan 8.150 nan 0.000 0.477 562 K N -1.400 118.999 120.400 -0.002 0.000 1.979 562 K HA -0.299 4.004 4.320 -0.029 0.000 0.143 562 K C -0.436 176.165 176.600 0.001 0.000 1.185 562 K CA 1.973 58.260 56.287 0.000 0.000 0.336 562 K CB -1.446 31.051 32.500 -0.006 0.000 0.680 562 K HN 0.604 nan 8.250 nan 0.000 0.783 563 N N 0.000 118.699 118.700 -0.002 0.000 1.763 563 N HA 0.000 4.722 4.740 -0.029 0.000 0.220 563 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 563 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 563 N HN 0.000 nan 8.380 nan 0.000 0.667