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 1qh1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQTIDKINSC YPLFEQDEYQ ELFRNKRQLE EAHDAQRVQE VFAWTTTAEY DATA SEQUENCE EALNFRREAL TVDPAKACQP LGAVLCSLGF ANTLPYVHGS QGCVAYFRTY DATA SEQUENCE FNRHFKEPIA CVSDSMTEDA AVFGGNNNMN LGLQNASALY KPEIIAVSTT DATA SEQUENCE CMAEVIGDDL QAFIANAKKD GFVDSSIAVP HAHTPSFIGS HVTGWDNMFE DATA SEQUENCE GFAKTFTADY QGQPGKLPKL NLVTGFETYL GNFRVLKRMM EQMAVPCSLL DATA SEQUENCE SDPSEVLDTP ADGHYRMYSG GTTQQEMKEA PDAIDTLLLQ PWQLLKSKKV DATA SEQUENCE VQEMWNQPAT EVAIPLGLAA TDELLMTVSQ LSGKPIADAL TLERGRLVDM DATA SEQUENCE MLDSHTWLHG KKFGLYGDPD FVMGLTRFLL ELGCEPTVIL SHNANKRWQK DATA SEQUENCE AMNKMLDASP YGRDSEVFIN CDLWHFRSLM FTRQPDFMIG NSYGKFIQRD DATA SEQUENCE TLAKGKAFEV PLIRLGFPLF DRHHLHRQTT WGYEGAMNIV TTLVNAVLEK DATA SEQUENCE LDSDTSQLGK TDYSFDLVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.206 58.200 0.011 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 Q N 0.917 120.718 119.800 0.002 0.000 2.389 2 Q HA 0.614 4.952 4.340 -0.004 0.000 0.277 2 Q C -0.924 175.067 176.000 -0.015 0.000 1.082 2 Q CA -0.601 55.195 55.803 -0.012 0.000 0.810 2 Q CB 2.396 31.125 28.738 -0.014 0.000 1.374 2 Q HN 1.003 nan 8.270 nan 0.000 0.422 3 T N -1.953 112.588 114.554 -0.021 0.000 2.902 3 T HA 0.386 4.734 4.350 -0.004 0.000 0.283 3 T C 0.989 175.678 174.700 -0.018 0.000 1.009 3 T CA -0.639 61.450 62.100 -0.018 0.000 1.051 3 T CB 0.986 69.843 68.868 -0.020 0.000 0.999 3 T HN 0.486 nan 8.240 nan 0.000 0.474 4 I N 2.015 122.577 120.570 -0.014 0.000 2.353 4 I HA 0.062 4.229 4.170 -0.004 0.000 0.248 4 I C 2.348 178.457 176.117 -0.013 0.000 1.119 4 I CA 2.229 63.522 61.300 -0.012 0.000 1.417 4 I CB -0.787 37.207 38.000 -0.009 0.000 1.078 4 I HN 0.954 nan 8.210 nan 0.000 0.421 5 D N 0.103 120.495 120.400 -0.014 0.000 2.317 5 D HA 0.247 4.885 4.640 -0.004 0.000 0.211 5 D C 1.296 177.586 176.300 -0.017 0.000 0.966 5 D CA 1.113 55.105 54.000 -0.013 0.000 0.876 5 D CB -0.478 40.315 40.800 -0.012 0.000 0.927 5 D HN 0.456 nan 8.370 nan 0.000 0.519 6 K N 0.436 120.823 120.400 -0.022 0.000 2.803 6 K HA 0.603 4.921 4.320 -0.004 0.000 0.229 6 K C -0.643 175.934 176.600 -0.039 0.000 1.084 6 K CA -0.546 55.724 56.287 -0.029 0.000 1.063 6 K CB -0.165 32.317 32.500 -0.030 0.000 1.254 6 K HN 0.403 nan 8.250 nan 0.000 0.551 7 I N 2.446 122.993 120.570 -0.038 0.000 2.416 7 I HA 0.197 4.365 4.170 -0.004 0.000 0.288 7 I C -0.152 175.924 176.117 -0.068 0.000 1.051 7 I CA -0.811 60.460 61.300 -0.048 0.000 1.375 7 I CB 1.207 39.185 38.000 -0.036 0.000 1.407 7 I HN 0.532 nan 8.210 nan 0.000 0.516 8 N N 4.871 123.513 118.700 -0.097 0.000 2.421 8 N HA 0.290 5.028 4.740 -0.004 0.000 0.285 8 N C -0.497 174.913 175.510 -0.167 0.000 1.027 8 N CA -0.323 52.643 53.050 -0.139 0.000 0.918 8 N CB 1.759 40.133 38.487 -0.187 0.000 1.152 8 N HN 0.478 nan 8.380 nan 0.000 0.485 9 S N 0.412 116.028 115.700 -0.140 0.000 2.608 9 S HA 0.031 4.499 4.470 -0.004 0.000 0.261 9 S C 1.866 176.324 174.600 -0.236 0.000 1.314 9 S CA -0.753 57.366 58.200 -0.135 0.000 0.992 9 S CB 0.467 63.637 63.200 -0.049 0.000 0.935 9 S HN 0.810 nan 8.310 nan 0.000 0.564 10 C N 0.240 119.404 119.300 -0.227 0.000 2.260 10 C HA -0.251 4.206 4.460 -0.004 0.000 0.258 10 C C 1.251 176.117 174.990 -0.208 0.000 1.091 10 C CA 0.858 59.700 59.018 -0.293 0.000 1.816 10 C CB -1.715 26.101 27.740 0.126 0.000 1.941 10 C HN 0.760 nan 8.230 nan 0.000 0.412 11 Y N 5.256 125.523 120.300 -0.054 0.000 2.341 11 Y HA 0.527 5.075 4.550 -0.004 0.000 0.340 11 Y C -1.896 173.969 175.900 -0.059 0.000 0.997 11 Y CA -2.457 55.629 58.100 -0.023 0.000 1.149 11 Y CB 1.126 39.611 38.460 0.042 0.000 1.171 11 Y HN 0.316 nan 8.280 nan 0.000 0.494 12 P HA 0.042 nan 4.420 nan 0.000 0.274 12 P C 0.811 177.833 177.300 -0.464 0.000 1.673 12 P CA 0.010 62.533 63.100 -0.961 0.000 1.193 12 P CB 0.489 31.591 31.700 -0.996 0.000 1.571 13 L N 0.438 121.382 121.223 -0.464 0.000 1.990 13 L HA -0.140 4.198 4.340 -0.004 0.000 0.213 13 L C 1.676 178.282 176.870 -0.441 0.000 1.072 13 L CA 2.243 56.779 54.840 -0.507 0.000 0.755 13 L CB -1.381 40.185 42.059 -0.822 0.000 0.889 13 L HN -0.147 nan 8.230 nan 0.000 0.432 14 F N -0.177 119.649 119.950 -0.206 0.000 2.771 14 F HA 0.004 4.529 4.527 -0.004 0.000 0.299 14 F C 2.185 177.992 175.800 0.012 0.000 1.177 14 F CA 0.279 58.169 58.000 -0.183 0.000 1.450 14 F CB -0.714 38.269 39.000 -0.029 0.000 1.114 14 F HN 0.187 nan 8.300 nan 0.000 0.587 15 E N 0.194 120.461 120.200 0.113 0.000 2.427 15 E HA -0.046 4.302 4.350 -0.004 0.000 0.196 15 E C 0.659 177.303 176.600 0.073 0.000 1.028 15 E CA 0.229 56.692 56.400 0.104 0.000 0.864 15 E CB -0.264 29.453 29.700 0.029 0.000 0.813 15 E HN 0.507 nan 8.360 nan 0.000 0.514 16 Q N 0.935 120.781 119.800 0.078 0.000 2.421 16 Q HA -0.021 4.317 4.340 -0.004 0.000 0.255 16 Q C 0.580 176.614 176.000 0.055 0.000 1.013 16 Q CA -0.230 55.613 55.803 0.067 0.000 0.895 16 Q CB 0.618 29.411 28.738 0.091 0.000 1.271 16 Q HN -0.051 nan 8.270 nan 0.000 0.460 17 D N 1.654 122.059 120.400 0.009 0.000 2.116 17 D HA -0.230 4.407 4.640 -0.004 0.000 0.193 17 D C 1.774 178.035 176.300 -0.066 0.000 0.998 17 D CA 1.604 55.593 54.000 -0.018 0.000 0.836 17 D CB -0.004 40.781 40.800 -0.024 0.000 0.951 17 D HN 0.663 nan 8.370 nan 0.000 0.449 18 E N 0.129 120.260 120.200 -0.115 0.000 2.153 18 E HA -0.222 4.126 4.350 -0.004 0.000 0.194 18 E C 1.762 178.150 176.600 -0.353 0.000 0.988 18 E CA 1.030 57.286 56.400 -0.239 0.000 0.811 18 E CB -0.761 28.752 29.700 -0.312 0.000 0.746 18 E HN 0.435 nan 8.360 nan 0.000 0.466 19 Y N 1.239 121.431 120.300 -0.180 0.000 2.448 19 Y HA 0.056 4.604 4.550 -0.004 0.000 0.289 19 Y C 2.602 178.105 175.900 -0.663 0.000 1.114 19 Y CA 0.770 58.628 58.100 -0.403 0.000 1.235 19 Y CB 0.092 38.402 38.460 -0.250 0.000 1.045 19 Y HN -0.039 nan 8.280 nan 0.000 0.554 20 Q N 0.041 119.726 119.800 -0.191 0.000 2.119 20 Q HA -0.172 4.166 4.340 -0.004 0.000 0.201 20 Q C 2.391 178.360 176.000 -0.052 0.000 0.972 20 Q CA 1.533 57.285 55.803 -0.085 0.000 0.847 20 Q CB -0.514 28.239 28.738 0.026 0.000 0.903 20 Q HN 0.506 nan 8.270 nan 0.000 0.433 21 E N 0.847 120.998 120.200 -0.081 0.000 2.072 21 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 21 E C 2.128 178.702 176.600 -0.043 0.000 0.985 21 E CA 0.854 57.225 56.400 -0.049 0.000 0.801 21 E CB -0.496 29.163 29.700 -0.069 0.000 0.750 21 E HN 0.391 nan 8.360 nan 0.000 0.452 22 L N -0.229 120.923 121.223 -0.117 0.000 2.013 22 L HA -0.086 4.251 4.340 -0.004 0.000 0.212 22 L C 2.349 179.287 176.870 0.114 0.000 1.073 22 L CA 2.214 57.022 54.840 -0.054 0.000 0.753 22 L CB -0.659 41.327 42.059 -0.121 0.000 0.890 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 F N -0.116 119.867 119.950 0.054 0.000 2.146 23 F HA -0.111 4.414 4.527 -0.004 0.000 0.298 23 F C 2.652 178.464 175.800 0.020 0.000 1.096 23 F CA 1.081 59.100 58.000 0.033 0.000 1.275 23 F CB -1.152 37.872 39.000 0.040 0.000 1.008 23 F HN 0.064 nan 8.300 nan 0.000 0.480 24 R N 0.282 120.903 120.500 0.202 0.000 2.083 24 R HA -0.182 4.156 4.340 -0.004 0.000 0.237 24 R C 1.948 178.296 176.300 0.080 0.000 1.137 24 R CA 1.548 57.715 56.100 0.111 0.000 0.951 24 R CB -0.556 29.788 30.300 0.073 0.000 0.851 24 R HN 0.282 nan 8.270 nan 0.000 0.434 25 N N 0.772 119.514 118.700 0.070 0.000 2.166 25 N HA -0.170 4.567 4.740 -0.004 0.000 0.186 25 N C 1.599 177.141 175.510 0.054 0.000 1.019 25 N CA 1.073 54.152 53.050 0.047 0.000 0.856 25 N CB -0.156 38.349 38.487 0.030 0.000 0.993 25 N HN 0.257 nan 8.380 nan 0.000 0.426 26 K N 1.274 121.725 120.400 0.084 0.000 2.148 26 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 26 K C 2.045 178.667 176.600 0.037 0.000 1.050 26 K CA 0.636 56.962 56.287 0.065 0.000 0.942 26 K CB 0.124 32.680 32.500 0.095 0.000 0.724 26 K HN 0.006 nan 8.250 nan 0.000 0.446 27 R N 0.785 121.312 120.500 0.045 0.000 2.152 27 R HA -0.131 4.207 4.340 -0.004 0.000 0.232 27 R C 1.853 178.158 176.300 0.008 0.000 1.117 27 R CA 1.556 57.668 56.100 0.019 0.000 0.981 27 R CB 0.027 30.345 30.300 0.029 0.000 0.870 27 R HN 0.358 nan 8.270 nan 0.000 0.451 28 Q N -0.224 119.585 119.800 0.015 0.000 2.437 28 Q HA -0.080 4.258 4.340 -0.004 0.000 0.210 28 Q C 1.234 177.232 176.000 -0.003 0.000 0.972 28 Q CA 0.743 56.549 55.803 0.005 0.000 0.903 28 Q CB 0.240 28.984 28.738 0.010 0.000 0.967 28 Q HN 0.384 nan 8.270 nan 0.000 0.486 29 L N -0.407 120.815 121.223 -0.003 0.000 2.728 29 L HA 0.101 4.439 4.340 -0.004 0.000 0.238 29 L C 1.083 177.941 176.870 -0.019 0.000 1.143 29 L CA 0.147 54.981 54.840 -0.009 0.000 0.937 29 L CB 0.427 42.485 42.059 -0.001 0.000 1.225 29 L HN 0.077 nan 8.230 nan 0.000 0.507 30 E N 0.133 120.317 120.200 -0.027 0.000 2.481 30 E HA 0.030 4.378 4.350 -0.004 0.000 0.198 30 E C -0.287 176.274 176.600 -0.065 0.000 1.027 30 E CA -0.149 56.226 56.400 -0.042 0.000 0.900 30 E CB 0.428 30.104 29.700 -0.041 0.000 0.993 30 E HN 0.280 nan 8.360 nan 0.000 0.482 31 E N 0.538 120.699 120.200 -0.064 0.000 2.228 31 E HA -0.228 4.120 4.350 -0.004 0.000 0.213 31 E C -0.448 176.064 176.600 -0.147 0.000 1.282 31 E CA 0.028 56.373 56.400 -0.092 0.000 0.707 31 E CB -1.157 28.482 29.700 -0.101 0.000 1.150 31 E HN 0.316 nan 8.360 nan 0.000 0.362 32 A N 1.509 124.269 122.820 -0.101 0.000 2.498 32 A HA 0.086 4.404 4.320 -0.004 0.000 0.239 32 A C 0.404 177.919 177.584 -0.115 0.000 1.068 32 A CA -0.079 51.900 52.037 -0.096 0.000 0.766 32 A CB 0.308 19.291 19.000 -0.028 0.000 1.003 32 A HN 0.337 nan 8.150 nan 0.000 0.497 33 H N 0.385 119.451 119.070 -0.006 0.000 2.929 33 H HA 0.206 4.760 4.556 -0.004 0.000 0.358 33 H C 1.064 176.390 175.328 -0.002 0.000 1.111 33 H CA 1.110 57.156 56.048 -0.004 0.000 1.409 33 H CB 0.194 29.955 29.762 -0.002 0.000 1.373 33 H HN 0.902 nan 8.280 nan 0.000 0.610 34 D N 0.658 121.131 120.400 0.122 0.000 2.400 34 D HA 0.278 4.916 4.640 -0.004 0.000 0.238 34 D C 1.272 177.611 176.300 0.064 0.000 1.157 34 D CA 0.198 54.238 54.000 0.067 0.000 0.889 34 D CB 0.455 41.284 40.800 0.048 0.000 1.199 34 D HN 0.617 nan 8.370 nan 0.000 0.436 35 A N 0.242 123.088 122.820 0.043 0.000 1.908 35 A HA -0.084 4.233 4.320 -0.004 0.000 0.218 35 A C 2.303 179.906 177.584 0.032 0.000 1.181 35 A CA 2.342 54.400 52.037 0.036 0.000 0.627 35 A CB -0.512 18.505 19.000 0.027 0.000 0.818 35 A HN 0.649 nan 8.150 nan 0.000 0.445 36 Q N -1.191 118.626 119.800 0.028 0.000 2.167 36 Q HA -0.129 4.209 4.340 -0.004 0.000 0.202 36 Q C 2.377 178.389 176.000 0.019 0.000 0.970 36 Q CA 1.586 57.403 55.803 0.023 0.000 0.855 36 Q CB -0.571 28.176 28.738 0.016 0.000 0.911 36 Q HN 0.796 nan 8.270 nan 0.000 0.438 37 R N 0.603 121.113 120.500 0.018 0.000 2.092 37 R HA -0.034 4.304 4.340 -0.004 0.000 0.231 37 R C 2.077 178.375 176.300 -0.005 0.000 1.119 37 R CA 1.522 57.619 56.100 -0.005 0.000 0.970 37 R CB -0.901 29.397 30.300 -0.004 0.000 0.864 37 R HN 0.326 nan 8.270 nan 0.000 0.440 38 V N 0.715 120.643 119.914 0.024 0.000 2.358 38 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 38 V C 2.318 178.458 176.094 0.078 0.000 1.047 38 V CA 2.019 64.343 62.300 0.040 0.000 1.035 38 V CB -0.602 31.250 31.823 0.049 0.000 0.658 38 V HN 0.372 nan 8.190 nan 0.000 0.452 39 Q N 0.747 120.588 119.800 0.069 0.000 2.096 39 Q HA -0.233 4.104 4.340 -0.004 0.000 0.204 39 Q C 2.054 178.128 176.000 0.124 0.000 0.982 39 Q CA 2.159 58.025 55.803 0.104 0.000 0.850 39 Q CB -0.371 28.405 28.738 0.064 0.000 0.901 39 Q HN 0.719 nan 8.270 nan 0.000 0.422 40 E N -1.008 119.228 120.200 0.060 0.000 2.058 40 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 40 E C 1.985 178.617 176.600 0.054 0.000 0.997 40 E CA 1.586 58.005 56.400 0.032 0.000 0.801 40 E CB -0.082 29.607 29.700 -0.018 0.000 0.746 40 E HN 0.203 nan 8.360 nan 0.000 0.450 41 V N 0.938 120.890 119.914 0.063 0.000 2.358 41 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 41 V C 1.985 178.161 176.094 0.137 0.000 1.047 41 V CA 1.664 64.040 62.300 0.128 0.000 1.035 41 V CB -0.486 31.389 31.823 0.086 0.000 0.658 41 V HN 0.249 nan 8.190 nan 0.000 0.452 42 F N 1.827 121.773 119.950 -0.007 0.000 2.134 42 F HA -0.161 4.364 4.527 -0.004 0.000 0.299 42 F C 2.273 177.976 175.800 -0.160 0.000 1.097 42 F CA 1.520 59.476 58.000 -0.074 0.000 1.264 42 F CB -0.570 38.402 39.000 -0.047 0.000 1.001 42 F HN 0.069 nan 8.300 nan 0.000 0.479 43 A N -0.213 122.495 122.820 -0.187 0.000 1.933 43 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 43 A C 2.087 179.459 177.584 -0.354 0.000 1.175 43 A CA 1.559 53.392 52.037 -0.340 0.000 0.628 43 A CB -1.923 17.027 19.000 -0.084 0.000 0.814 43 A HN 0.765 nan 8.150 nan 0.000 0.444 44 W N 1.829 122.905 121.300 -0.373 0.000 2.363 44 W HA -0.213 4.444 4.660 -0.004 0.000 0.296 44 W C 2.377 178.583 176.519 -0.523 0.000 1.212 44 W CA 2.743 59.894 57.345 -0.323 0.000 1.260 44 W CB -0.619 28.731 29.460 -0.183 0.000 1.131 44 W HN 0.404 nan 8.180 nan 0.000 0.530 45 T N -2.618 111.393 114.554 -0.905 0.000 3.051 45 T HA -0.146 4.202 4.350 -0.004 0.000 0.269 45 T C 1.503 175.478 174.700 -1.209 0.000 1.127 45 T CA 1.652 62.785 62.100 -1.611 0.000 1.107 45 T CB -1.001 67.155 68.868 -1.187 0.000 0.898 45 T HN 0.273 nan 8.240 nan 0.000 0.517 46 T N -0.118 113.733 114.554 -1.171 0.000 3.107 46 T HA 0.169 4.516 4.350 -0.004 0.000 0.249 46 T C 0.957 175.236 174.700 -0.701 0.000 1.096 46 T CA 0.175 61.441 62.100 -1.389 0.000 1.012 46 T CB -0.522 67.321 68.868 -1.708 0.000 0.977 46 T HN 0.625 nan 8.240 nan 0.000 0.527 47 T N -1.410 112.853 114.554 -0.484 0.000 2.847 47 T HA 0.733 5.081 4.350 -0.004 0.000 0.279 47 T C 1.713 176.324 174.700 -0.148 0.000 0.984 47 T CA -0.296 61.650 62.100 -0.255 0.000 0.988 47 T CB 1.262 70.032 68.868 -0.164 0.000 1.040 47 T HN 0.106 nan 8.240 nan 0.000 0.528 48 A N -0.087 122.679 122.820 -0.090 0.000 1.933 48 A HA -0.062 4.256 4.320 -0.004 0.000 0.218 48 A C 2.276 179.839 177.584 -0.034 0.000 1.175 48 A CA 1.742 53.746 52.037 -0.054 0.000 0.628 48 A CB -1.122 17.853 19.000 -0.041 0.000 0.814 48 A HN 1.037 nan 8.150 nan 0.000 0.444 49 E N -1.424 118.769 120.200 -0.012 0.000 2.058 49 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 49 E C 1.833 178.425 176.600 -0.014 0.000 0.997 49 E CA 1.675 58.095 56.400 0.033 0.000 0.801 49 E CB -0.334 29.443 29.700 0.128 0.000 0.746 49 E HN 0.714 nan 8.360 nan 0.000 0.450 50 Y N 1.543 121.653 120.300 -0.317 0.000 2.181 50 Y HA -0.198 4.350 4.550 -0.004 0.000 0.288 50 Y C 2.269 178.020 175.900 -0.249 0.000 1.146 50 Y CA 2.221 60.004 58.100 -0.528 0.000 1.164 50 Y CB -0.198 37.714 38.460 -0.913 0.000 0.982 50 Y HN 0.138 nan 8.280 nan 0.000 0.515 51 E N -0.101 120.066 120.200 -0.054 0.000 2.085 51 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 51 E C 2.244 178.901 176.600 0.096 0.000 0.994 51 E CA 1.200 57.625 56.400 0.041 0.000 0.801 51 E CB -0.325 29.394 29.700 0.032 0.000 0.743 51 E HN 0.544 nan 8.360 nan 0.000 0.453 52 A N 0.974 123.802 122.820 0.013 0.000 1.902 52 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 52 A C 2.205 179.814 177.584 0.042 0.000 1.181 52 A CA 1.277 53.339 52.037 0.043 0.000 0.623 52 A CB -0.638 18.373 19.000 0.017 0.000 0.818 52 A HN 0.322 nan 8.150 nan 0.000 0.443 53 L N -0.440 120.749 121.223 -0.056 0.000 2.056 53 L HA -0.186 4.152 4.340 -0.004 0.000 0.207 53 L C 2.529 179.319 176.870 -0.133 0.000 1.078 53 L CA 1.435 56.219 54.840 -0.093 0.000 0.749 53 L CB -0.691 41.274 42.059 -0.158 0.000 0.901 53 L HN 0.431 nan 8.230 nan 0.000 0.433 54 N N 0.670 119.224 118.700 -0.244 0.000 2.104 54 N HA -0.207 4.530 4.740 -0.004 0.000 0.190 54 N C 1.523 177.009 175.510 -0.040 0.000 1.024 54 N CA 1.615 54.537 53.050 -0.213 0.000 0.853 54 N CB -0.200 38.136 38.487 -0.252 0.000 1.008 54 N HN 0.186 nan 8.380 nan 0.000 0.424 55 F N 0.293 120.277 119.950 0.057 0.000 2.811 55 F HA 0.212 4.737 4.527 -0.004 0.000 0.301 55 F C 1.796 177.635 175.800 0.065 0.000 1.151 55 F CA 0.193 58.255 58.000 0.103 0.000 1.412 55 F CB 0.203 39.226 39.000 0.039 0.000 1.113 55 F HN -0.026 nan 8.300 nan 0.000 0.579 56 R N -0.329 120.253 120.500 0.138 0.000 2.300 56 R HA 0.119 4.457 4.340 -0.004 0.000 0.199 56 R C 0.564 176.898 176.300 0.057 0.000 0.920 56 R CA -0.127 56.024 56.100 0.086 0.000 1.046 56 R CB 0.082 30.415 30.300 0.054 0.000 0.984 56 R HN 0.098 nan 8.270 nan 0.000 0.493 57 R N 1.039 121.567 120.500 0.047 0.000 2.570 57 R HA -0.051 4.287 4.340 -0.004 0.000 0.277 57 R C 0.477 176.804 176.300 0.045 0.000 1.039 57 R CA 0.640 56.755 56.100 0.024 0.000 1.065 57 R CB 0.447 30.739 30.300 -0.013 0.000 0.964 57 R HN 0.283 nan 8.270 nan 0.000 0.428 58 E N 0.887 121.105 120.200 0.030 0.000 2.441 58 E HA 0.074 4.422 4.350 -0.004 0.000 0.212 58 E C 0.822 177.439 176.600 0.028 0.000 0.840 58 E CA 0.407 56.828 56.400 0.035 0.000 1.143 58 E CB 0.878 30.596 29.700 0.031 0.000 1.153 58 E HN 0.678 nan 8.360 nan 0.000 0.539 59 A N 0.569 123.397 122.820 0.013 0.000 2.009 59 A HA 0.224 4.541 4.320 -0.004 0.000 0.197 59 A C 0.565 178.146 177.584 -0.005 0.000 1.471 59 A CA -0.253 51.788 52.037 0.007 0.000 0.973 59 A CB 0.273 19.273 19.000 0.000 0.000 1.020 59 A HN 0.127 nan 8.150 nan 0.000 0.476 60 L N 1.613 122.820 121.223 -0.026 0.000 2.349 60 L HA 0.537 4.875 4.340 -0.004 0.000 0.275 60 L C -0.576 176.257 176.870 -0.061 0.000 1.115 60 L CA 0.716 55.523 54.840 -0.054 0.000 0.820 60 L CB 1.144 43.152 42.059 -0.086 0.000 1.135 60 L HN 0.123 nan 8.230 nan 0.000 0.445 61 T N 4.558 119.078 114.554 -0.056 0.000 2.823 61 T HA 0.685 5.033 4.350 -0.004 0.000 0.279 61 T C -0.954 173.681 174.700 -0.108 0.000 0.998 61 T CA -0.396 61.675 62.100 -0.049 0.000 0.994 61 T CB 1.429 70.321 68.868 0.041 0.000 0.960 61 T HN 0.395 nan 8.240 nan 0.000 0.448 62 V N 3.240 123.067 119.914 -0.145 0.000 2.577 62 V HA 0.338 4.456 4.120 -0.004 0.000 0.303 62 V C -0.898 175.141 176.094 -0.092 0.000 1.042 62 V CA -1.077 61.111 62.300 -0.186 0.000 0.872 62 V CB 1.728 33.338 31.823 -0.355 0.000 0.998 62 V HN 0.986 nan 8.190 nan 0.000 0.423 63 D N 3.486 123.824 120.400 -0.103 0.000 2.927 63 D HA -0.111 4.527 4.640 -0.004 0.000 0.236 63 D C -2.150 174.094 176.300 -0.094 0.000 1.163 63 D CA 0.405 54.345 54.000 -0.100 0.000 0.801 63 D CB -0.613 40.196 40.800 0.015 0.000 0.975 63 D HN 0.446 nan 8.370 nan 0.000 0.413 64 P HA 0.222 nan 4.420 nan 0.000 0.269 64 P C -0.324 177.011 177.300 0.057 0.000 1.215 64 P CA -0.248 62.931 63.100 0.131 0.000 0.780 64 P CB 0.917 32.690 31.700 0.122 0.000 0.898 65 A N 2.620 125.625 122.820 0.310 0.000 3.201 65 A HA 0.445 4.763 4.320 -0.004 0.000 0.312 65 A C 0.234 177.937 177.584 0.198 0.000 1.011 65 A CA -0.287 51.855 52.037 0.175 0.000 0.987 65 A CB -0.413 18.625 19.000 0.063 0.000 1.060 65 A HN 0.616 nan 8.150 nan 0.000 0.505 66 K N -1.463 118.999 120.400 0.102 0.000 2.642 66 K HA 0.815 5.133 4.320 -0.004 0.000 0.290 66 K C -0.711 175.913 176.600 0.040 0.000 1.006 66 K CA -0.480 55.868 56.287 0.100 0.000 0.869 66 K CB 0.987 33.459 32.500 -0.046 0.000 1.499 66 K HN 0.596 nan 8.250 nan 0.000 0.403 67 A N 0.135 123.021 122.820 0.110 0.000 2.470 67 A HA 0.797 5.115 4.320 -0.004 0.000 0.271 67 A C -0.553 177.100 177.584 0.115 0.000 1.269 67 A CA -0.412 51.629 52.037 0.006 0.000 0.828 67 A CB 0.654 19.565 19.000 -0.149 0.000 1.374 67 A HN 1.170 nan 8.150 nan 0.000 0.454 68 C N -1.303 118.036 119.300 0.066 0.000 2.335 68 C HA 0.542 5.000 4.460 -0.004 0.000 0.363 68 C C 1.448 176.479 174.990 0.068 0.000 1.198 68 C CA -0.308 58.751 59.018 0.070 0.000 2.279 68 C CB 0.483 28.277 27.740 0.090 0.000 2.334 68 C HN 0.921 nan 8.230 nan 0.000 0.559 69 Q N 1.736 121.554 119.800 0.030 0.000 2.029 69 Q HA -0.137 4.201 4.340 -0.004 0.000 0.209 69 Q C -0.303 175.705 176.000 0.012 0.000 0.999 69 Q CA 2.520 58.340 55.803 0.029 0.000 0.857 69 Q CB -1.385 27.350 28.738 -0.005 0.000 0.926 69 Q HN 0.744 nan 8.270 nan 0.000 0.415 70 P HA -0.192 nan 4.420 nan 0.000 0.218 70 P C 1.513 178.531 177.300 -0.470 0.000 1.146 70 P CA 1.047 64.019 63.100 -0.213 0.000 0.813 70 P CB -0.133 31.488 31.700 -0.131 0.000 0.778 71 L N 0.213 121.122 121.223 -0.524 0.000 2.079 71 L HA -0.059 4.279 4.340 -0.004 0.000 0.210 71 L C 2.506 179.580 176.870 0.341 0.000 1.081 71 L CA 2.415 57.108 54.840 -0.245 0.000 0.752 71 L CB -1.440 40.602 42.059 -0.029 0.000 0.896 71 L HN -0.037 nan 8.230 nan 0.000 0.433 72 G N -1.431 107.614 108.800 0.409 0.000 2.394 72 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.215 72 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.215 72 G C 1.602 176.756 174.900 0.423 0.000 1.165 72 G CA 0.603 46.121 45.100 0.697 0.000 0.784 72 G HN 0.593 nan 8.290 nan 0.000 0.535 73 A N 0.246 123.185 122.820 0.197 0.000 1.933 73 A HA 0.079 4.397 4.320 -0.004 0.000 0.218 73 A C 2.587 180.221 177.584 0.082 0.000 1.175 73 A CA 1.750 53.840 52.037 0.088 0.000 0.628 73 A CB -0.600 18.442 19.000 0.070 0.000 0.814 73 A HN 0.240 nan 8.150 nan 0.000 0.444 74 V N -0.337 119.645 119.914 0.114 0.000 2.343 74 V HA -0.239 3.878 4.120 -0.004 0.000 0.247 74 V C 2.489 178.643 176.094 0.101 0.000 1.051 74 V CA 1.991 64.382 62.300 0.151 0.000 1.036 74 V CB -0.760 31.194 31.823 0.219 0.000 0.654 74 V HN 0.590 nan 8.190 nan 0.000 0.451 75 L N -0.138 121.163 121.223 0.130 0.000 2.046 75 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 75 L C 2.460 179.292 176.870 -0.065 0.000 1.077 75 L CA 2.237 57.025 54.840 -0.087 0.000 0.747 75 L CB -0.893 41.079 42.059 -0.145 0.000 0.896 75 L HN 0.483 nan 8.230 nan 0.000 0.432 76 C N -1.222 117.959 119.300 -0.198 0.000 2.432 76 C HA -0.158 4.300 4.460 -0.004 0.000 0.277 76 C C 2.998 177.855 174.990 -0.222 0.000 1.249 76 C CA 1.397 60.049 59.018 -0.610 0.000 1.725 76 C CB -1.035 25.992 27.740 -1.187 0.000 2.028 76 C HN 0.682 nan 8.230 nan 0.000 0.477 77 S N 0.757 116.446 115.700 -0.018 0.000 2.382 77 S HA -0.086 4.382 4.470 -0.004 0.000 0.228 77 S C 1.599 176.292 174.600 0.155 0.000 1.027 77 S CA 1.509 59.827 58.200 0.197 0.000 0.991 77 S CB -0.411 62.946 63.200 0.261 0.000 0.823 77 S HN 0.678 nan 8.310 nan 0.000 0.469 78 L N 0.980 122.211 121.223 0.014 0.000 2.265 78 L HA -0.060 4.278 4.340 -0.004 0.000 0.215 78 L C 2.383 179.168 176.870 -0.142 0.000 1.117 78 L CA 0.896 55.703 54.840 -0.054 0.000 0.782 78 L CB -0.671 41.290 42.059 -0.164 0.000 0.914 78 L HN 0.399 nan 8.230 nan 0.000 0.441 79 G N -1.011 107.649 108.800 -0.234 0.000 2.848 79 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.208 79 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.208 79 G C 0.201 174.738 174.900 -0.604 0.000 1.152 79 G CA -0.188 44.651 45.100 -0.434 0.000 0.789 79 G HN 0.082 nan 8.290 nan 0.000 0.531 80 F N 0.151 119.969 119.950 -0.220 0.000 2.470 80 F HA 0.649 5.175 4.527 -0.003 0.000 0.329 80 F C 0.679 176.414 175.800 -0.108 0.000 1.072 80 F CA -1.327 56.556 58.000 -0.195 0.000 0.989 80 F CB 1.671 40.540 39.000 -0.219 0.000 1.193 80 F HN 0.026 nan 8.300 nan 0.000 0.481 81 A N 2.167 125.016 122.820 0.048 0.000 2.511 81 A HA 0.182 4.500 4.320 -0.004 0.000 0.242 81 A C 0.583 178.135 177.584 -0.053 0.000 1.069 81 A CA -0.329 51.697 52.037 -0.017 0.000 0.763 81 A CB -0.342 18.630 19.000 -0.047 0.000 1.001 81 A HN 0.894 nan 8.150 nan 0.000 0.498 82 N N 0.507 119.110 118.700 -0.161 0.000 2.716 82 N HA -0.133 4.605 4.740 -0.004 0.000 0.250 82 N C -0.483 174.725 175.510 -0.503 0.000 1.033 82 N CA 1.705 54.398 53.050 -0.595 0.000 0.727 82 N CB -1.327 36.895 38.487 -0.441 0.000 0.950 82 N HN 0.709 nan 8.380 nan 0.000 0.541 83 T N 0.950 115.431 114.554 -0.122 0.000 2.771 83 T HA 0.482 4.830 4.350 -0.004 0.000 0.281 83 T C 0.275 175.134 174.700 0.265 0.000 0.982 83 T CA -0.599 61.562 62.100 0.101 0.000 0.978 83 T CB 2.059 71.077 68.868 0.250 0.000 0.930 83 T HN 0.171 nan 8.240 nan 0.000 0.447 84 L N 6.740 128.121 121.223 0.263 0.000 2.262 84 L HA 0.503 4.841 4.340 -0.004 0.000 0.288 84 L C -2.616 174.403 176.870 0.248 0.000 1.035 84 L CA -2.234 52.786 54.840 0.299 0.000 0.820 84 L CB 0.750 43.000 42.059 0.318 0.000 1.204 84 L HN 0.300 nan 8.230 nan 0.000 0.424 85 P HA 0.103 nan 4.420 nan 0.000 0.268 85 P C -1.929 175.539 177.300 0.280 0.000 1.204 85 P CA 0.352 63.592 63.100 0.233 0.000 0.768 85 P CB 0.220 32.042 31.700 0.203 0.000 0.842 86 Y N 3.349 123.729 120.300 0.134 0.000 2.386 86 Y HA 0.470 5.018 4.550 -0.004 0.000 0.334 86 Y C -1.522 174.469 175.900 0.153 0.000 1.002 86 Y CA -1.132 57.050 58.100 0.137 0.000 1.068 86 Y CB 1.505 40.034 38.460 0.115 0.000 1.203 86 Y HN 0.073 nan 8.280 nan 0.000 0.443 87 V N 6.329 126.377 119.914 0.223 0.000 2.334 87 V HA 0.191 4.309 4.120 -0.004 0.000 0.281 87 V C -0.548 175.678 176.094 0.221 0.000 1.016 87 V CA -0.779 61.688 62.300 0.278 0.000 0.832 87 V CB 0.644 32.656 31.823 0.316 0.000 0.999 87 V HN 0.826 nan 8.190 nan 0.000 0.439 88 H N 3.934 123.169 119.070 0.274 0.000 2.878 88 H HA 0.616 5.170 4.556 -0.004 0.000 0.290 88 H C 0.463 175.886 175.328 0.158 0.000 1.065 88 H CA 1.372 57.571 56.048 0.252 0.000 1.477 88 H CB 0.424 30.354 29.762 0.280 0.000 1.484 88 H HN 0.964 nan 8.280 nan 0.000 0.504 89 G N 2.470 111.118 108.800 -0.252 0.000 2.439 89 G HA2 0.061 4.018 3.960 -0.004 0.000 0.186 89 G HA3 0.061 4.018 3.960 -0.004 0.000 0.186 89 G C -1.059 173.774 174.900 -0.112 0.000 1.260 89 G CA -0.377 44.616 45.100 -0.178 0.000 1.020 89 G HN 0.855 nan 8.290 nan 0.000 0.470 90 S N 0.214 115.880 115.700 -0.057 0.000 2.554 90 S HA 0.437 4.905 4.470 -0.004 0.000 0.278 90 S C 1.286 175.832 174.600 -0.090 0.000 1.242 90 S CA 0.557 58.718 58.200 -0.065 0.000 1.051 90 S CB 1.741 64.915 63.200 -0.044 0.000 0.986 90 S HN 1.102 nan 8.310 nan 0.000 0.502 91 Q N 2.652 122.387 119.800 -0.107 0.000 2.167 91 Q HA -0.033 4.305 4.340 -0.004 0.000 0.202 91 Q C 1.804 177.680 176.000 -0.207 0.000 0.970 91 Q CA 1.523 57.245 55.803 -0.136 0.000 0.855 91 Q CB -1.094 27.576 28.738 -0.113 0.000 0.911 91 Q HN 0.867 nan 8.270 nan 0.000 0.438 92 G N 1.462 110.125 108.800 -0.228 0.000 2.505 92 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.220 92 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.220 92 G C 1.477 176.093 174.900 -0.474 0.000 1.145 92 G CA 1.183 46.062 45.100 -0.369 0.000 0.761 92 G HN 0.537 nan 8.290 nan 0.000 0.571 93 C N -0.123 118.951 119.300 -0.376 0.000 2.413 93 C HA -0.028 4.430 4.460 -0.004 0.000 0.276 93 C C 3.012 177.324 174.990 -1.130 0.000 1.236 93 C CA 0.702 59.331 59.018 -0.649 0.000 1.735 93 C CB -1.151 26.357 27.740 -0.388 0.000 2.031 93 C HN 0.283 nan 8.230 nan 0.000 0.474 94 V N 1.402 120.955 119.914 -0.603 0.000 2.515 94 V HA -0.146 3.972 4.120 -0.004 0.000 0.250 94 V C 2.746 178.720 176.094 -0.200 0.000 1.058 94 V CA 1.977 64.098 62.300 -0.299 0.000 1.064 94 V CB -1.228 30.558 31.823 -0.061 0.000 0.675 94 V HN 0.602 nan 8.190 nan 0.000 0.461 95 A N -0.773 121.895 122.820 -0.254 0.000 1.902 95 A HA -0.217 4.100 4.320 -0.004 0.000 0.217 95 A C 2.096 179.643 177.584 -0.061 0.000 1.181 95 A CA 1.824 53.756 52.037 -0.174 0.000 0.623 95 A CB -0.691 18.140 19.000 -0.281 0.000 0.818 95 A HN 0.530 nan 8.150 nan 0.000 0.443 96 Y N -0.991 119.182 120.300 -0.213 0.000 2.242 96 Y HA -0.083 4.464 4.550 -0.004 0.000 0.291 96 Y C 2.131 178.019 175.900 -0.020 0.000 1.137 96 Y CA 0.384 58.396 58.100 -0.148 0.000 1.181 96 Y CB -0.962 37.364 38.460 -0.224 0.000 0.989 96 Y HN 0.346 nan 8.280 nan 0.000 0.527 97 F N -0.185 119.886 119.950 0.202 0.000 2.146 97 F HA -0.127 4.398 4.527 -0.004 0.000 0.298 97 F C 2.333 178.275 175.800 0.237 0.000 1.096 97 F CA 0.858 58.954 58.000 0.160 0.000 1.275 97 F CB -1.188 37.931 39.000 0.199 0.000 1.008 97 F HN -0.080 nan 8.300 nan 0.000 0.480 98 R N -0.291 120.447 120.500 0.397 0.000 2.073 98 R HA -0.123 4.215 4.340 -0.004 0.000 0.234 98 R C 2.165 178.651 176.300 0.310 0.000 1.134 98 R CA 2.001 58.307 56.100 0.343 0.000 0.952 98 R CB -1.083 29.339 30.300 0.203 0.000 0.850 98 R HN 0.192 nan 8.270 nan 0.000 0.433 99 T N 0.173 114.874 114.554 0.244 0.000 2.788 99 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 99 T C 1.377 176.215 174.700 0.230 0.000 1.044 99 T CA 1.216 63.433 62.100 0.195 0.000 1.139 99 T CB -0.328 68.653 68.868 0.189 0.000 0.867 99 T HN 0.239 nan 8.240 nan 0.000 0.454 100 Y N 0.658 121.037 120.300 0.132 0.000 2.163 100 Y HA -0.033 4.515 4.550 -0.004 0.000 0.288 100 Y C 1.798 177.866 175.900 0.280 0.000 1.136 100 Y CA 0.779 58.962 58.100 0.139 0.000 1.147 100 Y CB -0.450 38.043 38.460 0.054 0.000 0.987 100 Y HN 0.177 nan 8.280 nan 0.000 0.509 101 F N -0.065 120.201 119.950 0.526 0.000 2.325 101 F HA -0.121 4.403 4.527 -0.004 0.000 0.299 101 F C 1.988 178.022 175.800 0.391 0.000 1.090 101 F CA 1.267 59.573 58.000 0.510 0.000 1.392 101 F CB -1.154 38.167 39.000 0.535 0.000 1.053 101 F HN 0.110 nan 8.300 nan 0.000 0.521 102 N N 0.087 119.033 118.700 0.411 0.000 2.104 102 N HA -0.165 4.573 4.740 -0.004 0.000 0.190 102 N C 1.754 177.337 175.510 0.122 0.000 1.024 102 N CA 1.132 54.319 53.050 0.228 0.000 0.853 102 N CB -0.159 38.403 38.487 0.126 0.000 1.008 102 N HN 0.222 nan 8.380 nan 0.000 0.424 103 R N -0.796 119.740 120.500 0.060 0.000 2.193 103 R HA -0.055 4.283 4.340 -0.004 0.000 0.213 103 R C 1.770 178.143 176.300 0.120 0.000 1.055 103 R CA 0.755 56.792 56.100 -0.105 0.000 0.995 103 R CB -0.111 29.818 30.300 -0.618 0.000 0.893 103 R HN 0.417 nan 8.270 nan 0.000 0.459 104 H N -0.407 118.746 119.070 0.138 0.000 2.355 104 H HA 0.014 4.568 4.556 -0.004 0.000 0.303 104 H C 1.187 176.291 175.328 -0.373 0.000 1.061 104 H CA 1.437 57.410 56.048 -0.126 0.000 1.368 104 H CB 0.076 29.688 29.762 -0.250 0.000 1.412 104 H HN 0.017 nan 8.280 nan 0.000 0.523 105 F N 0.379 120.222 119.950 -0.178 0.000 2.512 105 F HA 0.168 4.693 4.527 -0.004 0.000 0.296 105 F C 0.763 176.205 175.800 -0.597 0.000 1.110 105 F CA 0.486 58.102 58.000 -0.639 0.000 1.446 105 F CB 0.125 38.970 39.000 -0.258 0.000 1.092 105 F HN -0.037 nan 8.300 nan 0.000 0.554 106 K N 1.226 121.543 120.400 -0.139 0.000 3.125 106 K HA -0.177 4.141 4.320 -0.004 0.000 0.268 106 K C -0.887 175.721 176.600 0.014 0.000 1.078 106 K CA 0.391 56.623 56.287 -0.092 0.000 0.775 106 K CB -1.425 30.979 32.500 -0.160 0.000 1.253 106 K HN 0.252 nan 8.250 nan 0.000 0.486 107 E N -0.877 119.362 120.200 0.065 0.000 2.433 107 E HA 0.413 4.761 4.350 -0.004 0.000 0.278 107 E C -2.618 174.032 176.600 0.084 0.000 0.976 107 E CA -1.922 54.520 56.400 0.070 0.000 0.793 107 E CB 1.760 31.485 29.700 0.042 0.000 1.311 107 E HN -0.110 nan 8.360 nan 0.000 0.460 108 P HA 0.329 nan 4.420 nan 0.000 0.274 108 P C -0.378 176.979 177.300 0.095 0.000 1.237 108 P CA -0.271 62.875 63.100 0.077 0.000 0.793 108 P CB 0.841 32.594 31.700 0.088 0.000 0.977 109 I N 0.467 121.098 120.570 0.103 0.000 2.500 109 I HA 0.316 4.484 4.170 -0.004 0.000 0.286 109 I C -0.025 176.147 176.117 0.092 0.000 1.063 109 I CA -1.011 60.359 61.300 0.117 0.000 1.062 109 I CB 1.266 39.403 38.000 0.229 0.000 1.223 109 I HN 0.352 nan 8.210 nan 0.000 0.435 110 A N 5.246 128.101 122.820 0.059 0.000 2.328 110 A HA 0.642 4.959 4.320 -0.004 0.000 0.284 110 A C -0.339 177.274 177.584 0.049 0.000 1.160 110 A CA -0.268 51.771 52.037 0.004 0.000 0.818 110 A CB 0.857 19.824 19.000 -0.055 0.000 1.087 110 A HN 0.845 nan 8.150 nan 0.000 0.504 111 C N 2.755 122.073 119.300 0.031 0.000 3.113 111 C HA 0.606 5.064 4.460 -0.004 0.000 0.376 111 C C -0.731 174.279 174.990 0.032 0.000 1.077 111 C CA 0.083 59.159 59.018 0.097 0.000 1.253 111 C CB 0.550 28.412 27.740 0.204 0.000 1.637 111 C HN 1.526 nan 8.230 nan 0.000 0.535 112 V N 2.724 122.654 119.914 0.026 0.000 3.046 112 V HA 0.971 5.089 4.120 -0.004 0.000 0.316 112 V C -0.177 175.818 176.094 -0.165 0.000 1.104 112 V CA -0.242 62.021 62.300 -0.062 0.000 1.006 112 V CB 1.717 33.511 31.823 -0.049 0.000 1.058 112 V HN 1.038 nan 8.190 nan 0.000 0.440 113 S N -0.021 115.554 115.700 -0.208 0.000 2.648 113 S HA 0.598 5.066 4.470 -0.004 0.000 0.305 113 S C -0.202 174.201 174.600 -0.328 0.000 1.094 113 S CA 0.044 58.097 58.200 -0.245 0.000 0.983 113 S CB 1.762 64.883 63.200 -0.131 0.000 1.101 113 S HN 1.086 nan 8.310 nan 0.000 0.514 114 D N 0.253 120.498 120.400 -0.259 0.000 2.424 114 D HA 0.241 4.879 4.640 -0.004 0.000 0.220 114 D C -0.085 176.179 176.300 -0.059 0.000 1.150 114 D CA -0.232 53.701 54.000 -0.111 0.000 0.831 114 D CB -0.266 40.578 40.800 0.075 0.000 0.981 114 D HN 0.336 nan 8.370 nan 0.000 0.500 115 S N -0.071 115.580 115.700 -0.082 0.000 3.608 115 S HA -0.231 4.237 4.470 -0.004 0.000 0.382 115 S C 0.146 174.717 174.600 -0.048 0.000 0.945 115 S CA 0.129 58.291 58.200 -0.062 0.000 1.256 115 S CB -1.714 61.459 63.200 -0.046 0.000 0.913 115 S HN 0.499 nan 8.310 nan 0.000 0.518 116 M N 1.860 121.421 119.600 -0.065 0.000 2.200 116 M HA 0.264 4.742 4.480 -0.004 0.000 0.355 116 M C 1.118 177.402 176.300 -0.027 0.000 1.283 116 M CA 0.302 55.574 55.300 -0.046 0.000 1.124 116 M CB 0.736 33.283 32.600 -0.088 0.000 1.625 116 M HN 0.624 nan 8.290 nan 0.000 0.463 117 T N -1.575 112.978 114.554 -0.003 0.000 2.678 117 T HA 0.264 4.611 4.350 -0.004 0.000 0.260 117 T C 0.969 175.680 174.700 0.019 0.000 0.932 117 T CA -0.610 61.491 62.100 0.002 0.000 1.043 117 T CB 0.952 69.821 68.868 0.001 0.000 1.413 117 T HN 0.454 nan 8.240 nan 0.000 0.568 118 E N 0.729 120.940 120.200 0.018 0.000 2.097 118 E HA -0.160 4.188 4.350 -0.004 0.000 0.196 118 E C 1.837 178.465 176.600 0.045 0.000 1.000 118 E CA 1.826 58.239 56.400 0.021 0.000 0.804 118 E CB -1.071 28.638 29.700 0.015 0.000 0.740 118 E HN 0.737 nan 8.360 nan 0.000 0.454 119 D N 0.218 120.666 120.400 0.080 0.000 2.116 119 D HA -0.122 4.516 4.640 -0.004 0.000 0.193 119 D C 1.957 178.383 176.300 0.210 0.000 0.998 119 D CA 1.669 55.772 54.000 0.171 0.000 0.836 119 D CB -0.634 40.262 40.800 0.159 0.000 0.951 119 D HN 0.402 nan 8.370 nan 0.000 0.449 120 A N 0.456 123.353 122.820 0.128 0.000 2.067 120 A HA 0.104 4.421 4.320 -0.004 0.000 0.219 120 A C 2.202 179.845 177.584 0.098 0.000 1.158 120 A CA 1.603 53.714 52.037 0.123 0.000 0.661 120 A CB -0.427 18.615 19.000 0.069 0.000 0.801 120 A HN 0.222 nan 8.150 nan 0.000 0.452 121 A N -0.663 122.189 122.820 0.054 0.000 2.014 121 A HA 0.132 4.450 4.320 -0.004 0.000 0.218 121 A C 2.092 179.664 177.584 -0.021 0.000 1.163 121 A CA 1.578 53.629 52.037 0.023 0.000 0.652 121 A CB -0.432 18.572 19.000 0.006 0.000 0.808 121 A HN 0.316 nan 8.150 nan 0.000 0.449 122 V N -2.057 117.812 119.914 -0.076 0.000 2.331 122 V HA -0.046 4.072 4.120 -0.004 0.000 0.242 122 V C 1.833 177.717 176.094 -0.349 0.000 1.034 122 V CA 1.465 63.587 62.300 -0.297 0.000 1.027 122 V CB -0.718 30.784 31.823 -0.536 0.000 0.667 122 V HN 0.540 nan 8.190 nan 0.000 0.457 123 F N 0.431 120.397 119.950 0.027 0.000 2.727 123 F HA 0.573 5.098 4.527 -0.003 0.000 0.302 123 F C 1.260 177.087 175.800 0.045 0.000 1.097 123 F CA 0.496 58.511 58.000 0.025 0.000 1.330 123 F CB -0.056 38.946 39.000 0.002 0.000 1.084 123 F HN 0.285 nan 8.300 nan 0.000 0.578 124 G N -0.074 108.854 108.800 0.213 0.000 2.699 124 G HA2 0.034 3.992 3.960 -0.004 0.000 0.686 124 G HA3 0.034 3.992 3.960 -0.004 0.000 0.686 124 G C 0.571 175.606 174.900 0.225 0.000 1.301 124 G CA -0.654 44.596 45.100 0.249 0.000 0.816 124 G HN 0.474 nan 8.290 nan 0.000 0.595 125 G N -0.186 108.828 108.800 0.357 0.000 3.383 125 G HA2 0.218 4.175 3.960 -0.004 0.000 0.251 125 G HA3 0.218 4.175 3.960 -0.004 0.000 0.251 125 G C 1.208 176.185 174.900 0.129 0.000 1.203 125 G CA 0.939 46.234 45.100 0.326 0.000 0.852 125 G HN 0.747 nan 8.290 nan 0.000 0.531 126 N N 1.492 119.916 118.700 -0.460 0.000 2.120 126 N HA -0.128 4.610 4.740 -0.004 0.000 0.188 126 N C 1.789 177.031 175.510 -0.446 0.000 1.024 126 N CA 0.934 53.403 53.050 -0.968 0.000 0.852 126 N CB 0.031 37.924 38.487 -0.989 0.000 1.003 126 N HN 0.196 nan 8.380 nan 0.000 0.424 127 N N 1.261 119.800 118.700 -0.269 0.000 2.142 127 N HA -0.087 4.650 4.740 -0.004 0.000 0.186 127 N C 1.259 176.670 175.510 -0.166 0.000 1.023 127 N CA 0.917 53.824 53.050 -0.239 0.000 0.852 127 N CB -0.684 37.705 38.487 -0.162 0.000 0.998 127 N HN 0.363 nan 8.380 nan 0.000 0.424 128 N N 0.908 119.579 118.700 -0.048 0.000 2.104 128 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 128 N C 1.704 177.279 175.510 0.108 0.000 1.024 128 N CA 1.079 54.153 53.050 0.041 0.000 0.853 128 N CB -0.236 38.304 38.487 0.089 0.000 1.008 128 N HN 0.169 nan 8.380 nan 0.000 0.424 129 M N 0.784 120.468 119.600 0.140 0.000 2.117 129 M HA -0.076 4.402 4.480 -0.004 0.000 0.262 129 M C 1.210 177.481 176.300 -0.049 0.000 1.065 129 M CA 1.502 56.881 55.300 0.131 0.000 1.114 129 M CB -0.229 32.393 32.600 0.036 0.000 1.361 129 M HN 0.055 nan 8.290 nan 0.000 0.408 130 N N 0.114 118.635 118.700 -0.298 0.000 2.058 130 N HA -0.089 4.649 4.740 -0.004 0.000 0.191 130 N C 1.738 177.011 175.510 -0.394 0.000 1.037 130 N CA 1.683 54.354 53.050 -0.631 0.000 0.848 130 N CB -0.582 37.048 38.487 -1.427 0.000 1.021 130 N HN 0.404 nan 8.380 nan 0.000 0.422 131 L N -0.060 121.011 121.223 -0.253 0.000 2.141 131 L HA -0.002 4.336 4.340 -0.004 0.000 0.209 131 L C 2.367 179.284 176.870 0.079 0.000 1.094 131 L CA 1.107 55.930 54.840 -0.028 0.000 0.763 131 L CB -0.742 41.304 42.059 -0.022 0.000 0.908 131 L HN 0.208 nan 8.230 nan 0.000 0.437 132 G N 0.237 109.107 108.800 0.117 0.000 2.404 132 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.215 132 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.215 132 G C 1.623 176.738 174.900 0.360 0.000 1.174 132 G CA 0.385 45.635 45.100 0.249 0.000 0.780 132 G HN 0.201 nan 8.290 nan 0.000 0.537 133 L N -0.015 121.372 121.223 0.273 0.000 2.083 133 L HA -0.116 4.222 4.340 -0.004 0.000 0.209 133 L C 2.959 179.930 176.870 0.168 0.000 1.083 133 L CA 1.535 56.478 54.840 0.172 0.000 0.752 133 L CB -0.443 41.627 42.059 0.019 0.000 0.899 133 L HN 0.322 nan 8.230 nan 0.000 0.433 134 Q N 0.192 120.098 119.800 0.176 0.000 2.079 134 Q HA -0.200 4.138 4.340 -0.004 0.000 0.200 134 Q C 1.988 178.066 176.000 0.131 0.000 0.974 134 Q CA 1.589 57.495 55.803 0.172 0.000 0.840 134 Q CB 0.125 29.013 28.738 0.250 0.000 0.898 134 Q HN 0.465 nan 8.270 nan 0.000 0.430 135 N N 0.173 118.953 118.700 0.133 0.000 2.216 135 N HA -0.076 4.662 4.740 -0.004 0.000 0.183 135 N C 1.520 177.092 175.510 0.104 0.000 1.017 135 N CA 1.244 54.350 53.050 0.094 0.000 0.861 135 N CB -0.326 38.215 38.487 0.090 0.000 0.986 135 N HN 0.341 nan 8.380 nan 0.000 0.428 136 A N 0.179 123.119 122.820 0.199 0.000 1.930 136 A HA -0.097 4.220 4.320 -0.004 0.000 0.217 136 A C 2.452 180.179 177.584 0.238 0.000 1.175 136 A CA 1.813 54.029 52.037 0.298 0.000 0.627 136 A CB -0.828 18.414 19.000 0.403 0.000 0.815 136 A HN 0.308 nan 8.150 nan 0.000 0.443 137 S N -0.329 115.474 115.700 0.173 0.000 2.356 137 S HA -0.055 4.413 4.470 -0.004 0.000 0.223 137 S C 2.198 176.845 174.600 0.078 0.000 1.032 137 S CA 1.631 59.908 58.200 0.129 0.000 1.005 137 S CB -0.486 62.772 63.200 0.097 0.000 0.867 137 S HN 0.806 nan 8.310 nan 0.000 0.449 138 A N 0.850 123.695 122.820 0.041 0.000 1.877 138 A HA 0.040 4.358 4.320 -0.004 0.000 0.216 138 A C 2.088 179.628 177.584 -0.074 0.000 1.186 138 A CA 1.534 53.568 52.037 -0.005 0.000 0.620 138 A CB -0.709 18.287 19.000 -0.008 0.000 0.822 138 A HN 0.522 nan 8.150 nan 0.000 0.443 139 L N -2.518 118.587 121.223 -0.197 0.000 2.162 139 L HA 0.028 4.365 4.340 -0.004 0.000 0.205 139 L C 1.756 178.309 176.870 -0.528 0.000 1.086 139 L CA 1.444 55.998 54.840 -0.476 0.000 0.778 139 L CB -0.574 40.955 42.059 -0.883 0.000 0.928 139 L HN 0.504 nan 8.230 nan 0.000 0.446 140 Y N -0.945 119.432 120.300 0.129 0.000 2.467 140 Y HA 0.214 4.761 4.550 -0.004 0.000 0.250 140 Y C 0.622 176.666 175.900 0.240 0.000 1.155 140 Y CA -1.180 57.023 58.100 0.173 0.000 1.249 140 Y CB -0.392 38.181 38.460 0.190 0.000 1.146 140 Y HN -0.045 nan 8.280 nan 0.000 0.524 141 K N 0.909 121.458 120.400 0.248 0.000 3.540 141 K HA -0.195 4.123 4.320 -0.004 0.000 0.274 141 K C -2.734 173.976 176.600 0.183 0.000 0.890 141 K CA 0.096 56.496 56.287 0.189 0.000 0.701 141 K CB -1.213 31.375 32.500 0.147 0.000 1.523 141 K HN 0.293 nan 8.250 nan 0.000 0.450 142 P HA 0.040 nan 4.420 nan 0.000 0.276 142 P C 0.015 177.280 177.300 -0.060 0.000 1.244 142 P CA -0.155 62.929 63.100 -0.026 0.000 0.801 142 P CB 0.919 32.684 31.700 0.108 0.000 1.006 143 E N 0.221 120.337 120.200 -0.140 0.000 2.190 143 E HA 0.116 4.463 4.350 -0.004 0.000 0.191 143 E C 0.304 176.896 176.600 -0.013 0.000 0.978 143 E CA 0.633 56.996 56.400 -0.062 0.000 0.839 143 E CB 0.120 29.773 29.700 -0.079 0.000 0.787 143 E HN 0.441 nan 8.360 nan 0.000 0.473 144 I N 1.727 122.291 120.570 -0.010 0.000 2.478 144 I HA 0.318 4.486 4.170 -0.004 0.000 0.287 144 I C -0.733 175.402 176.117 0.029 0.000 1.042 144 I CA -0.594 60.723 61.300 0.029 0.000 1.067 144 I CB 2.099 40.170 38.000 0.118 0.000 1.233 144 I HN -0.118 nan 8.210 nan 0.000 0.431 145 I N 5.705 126.264 120.570 -0.019 0.000 2.359 145 I HA 0.444 4.612 4.170 -0.004 0.000 0.284 145 I C 0.304 176.372 176.117 -0.081 0.000 1.018 145 I CA -0.417 60.883 61.300 0.001 0.000 1.173 145 I CB 1.557 39.540 38.000 -0.028 0.000 1.326 145 I HN 0.617 nan 8.210 nan 0.000 0.462 146 A N 7.228 130.049 122.820 0.002 0.000 2.366 146 A HA 0.594 4.912 4.320 -0.004 0.000 0.322 146 A C -0.274 177.322 177.584 0.020 0.000 1.397 146 A CA -0.406 51.585 52.037 -0.077 0.000 0.984 146 A CB 0.339 19.401 19.000 0.103 0.000 1.149 146 A HN 0.465 nan 8.150 nan 0.000 0.540 147 V N 3.533 123.409 119.914 -0.063 0.000 2.432 147 V HA 0.503 4.621 4.120 -0.004 0.000 0.275 147 V C 0.635 176.764 176.094 0.058 0.000 1.043 147 V CA 0.233 62.549 62.300 0.026 0.000 0.925 147 V CB 0.863 32.610 31.823 -0.126 0.000 0.985 147 V HN 1.057 nan 8.190 nan 0.000 0.466 148 S N 3.160 118.949 115.700 0.149 0.000 2.810 148 S HA 0.903 5.371 4.470 -0.004 0.000 0.315 148 S C -0.250 174.448 174.600 0.164 0.000 1.138 148 S CA -0.453 57.813 58.200 0.110 0.000 0.889 148 S CB 2.242 65.503 63.200 0.101 0.000 1.236 148 S HN 0.851 nan 8.310 nan 0.000 0.548 149 T N -1.322 113.313 114.554 0.135 0.000 2.906 149 T HA 0.720 5.067 4.350 -0.004 0.000 0.295 149 T C -0.042 174.761 174.700 0.171 0.000 1.061 149 T CA -0.450 61.756 62.100 0.175 0.000 1.000 149 T CB 1.165 70.125 68.868 0.154 0.000 1.103 149 T HN 1.035 nan 8.240 nan 0.000 0.486 150 T N -1.441 113.218 114.554 0.175 0.000 2.881 150 T HA 0.313 4.661 4.350 -0.004 0.000 0.278 150 T C 1.929 176.720 174.700 0.151 0.000 0.982 150 T CA -0.234 61.969 62.100 0.173 0.000 0.989 150 T CB 0.354 69.308 68.868 0.144 0.000 1.058 150 T HN 1.103 nan 8.240 nan 0.000 0.529 151 C N 1.535 120.935 119.300 0.166 0.000 2.422 151 C HA -0.003 4.455 4.460 -0.004 0.000 0.279 151 C C 2.718 177.849 174.990 0.236 0.000 1.305 151 C CA 0.758 59.922 59.018 0.243 0.000 1.757 151 C CB -1.935 26.002 27.740 0.329 0.000 1.962 151 C HN 0.962 nan 8.230 nan 0.000 0.499 152 M N 2.920 122.608 119.600 0.147 0.000 2.082 152 M HA -0.129 4.349 4.480 -0.004 0.000 0.258 152 M C 2.558 178.930 176.300 0.119 0.000 1.071 152 M CA 2.692 58.056 55.300 0.106 0.000 1.103 152 M CB -0.580 32.052 32.600 0.053 0.000 1.307 152 M HN 0.383 nan 8.290 nan 0.000 0.409 153 A N 0.531 123.417 122.820 0.110 0.000 1.892 153 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 153 A C 1.955 179.657 177.584 0.197 0.000 1.188 153 A CA 2.155 54.279 52.037 0.144 0.000 0.631 153 A CB -0.993 18.104 19.000 0.161 0.000 0.822 153 A HN 0.713 nan 8.150 nan 0.000 0.447 154 E N -0.293 120.042 120.200 0.226 0.000 2.077 154 E HA -0.120 4.228 4.350 -0.004 0.000 0.193 154 E C 2.244 179.000 176.600 0.261 0.000 0.989 154 E CA 1.356 57.916 56.400 0.267 0.000 0.800 154 E CB -0.692 29.179 29.700 0.284 0.000 0.746 154 E HN 0.407 nan 8.360 nan 0.000 0.452 155 V N 1.588 121.649 119.914 0.245 0.000 2.343 155 V HA -0.224 3.894 4.120 -0.004 0.000 0.247 155 V C 2.408 178.555 176.094 0.088 0.000 1.051 155 V CA 1.381 63.757 62.300 0.126 0.000 1.036 155 V CB -0.403 31.460 31.823 0.067 0.000 0.654 155 V HN 0.199 nan 8.190 nan 0.000 0.451 156 I N 0.287 120.918 120.570 0.101 0.000 2.546 156 I HA 0.012 4.180 4.170 -0.004 0.000 0.255 156 I C 1.702 177.876 176.117 0.096 0.000 1.163 156 I CA 1.124 62.478 61.300 0.091 0.000 1.457 156 I CB -0.443 37.621 38.000 0.106 0.000 1.092 156 I HN 0.540 nan 8.210 nan 0.000 0.434 157 G N 1.630 110.494 108.800 0.105 0.000 2.212 157 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.255 157 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.255 157 G C -0.271 174.654 174.900 0.043 0.000 1.062 157 G CA -0.237 44.904 45.100 0.069 0.000 0.815 157 G HN 0.270 nan 8.290 nan 0.000 0.497 158 D N 0.555 120.999 120.400 0.073 0.000 2.487 158 D HA 0.292 4.930 4.640 -0.004 0.000 0.243 158 D C 0.481 176.564 176.300 -0.361 0.000 1.154 158 D CA 0.229 54.172 54.000 -0.095 0.000 0.876 158 D CB 0.833 41.707 40.800 0.124 0.000 1.161 158 D HN 0.224 nan 8.370 nan 0.000 0.478 159 D N 3.526 123.505 120.400 -0.702 0.000 2.470 159 D HA 0.030 4.668 4.640 -0.004 0.000 0.226 159 D C 1.316 177.153 176.300 -0.771 0.000 1.196 159 D CA -0.186 53.500 54.000 -0.524 0.000 0.979 159 D CB 0.074 40.696 40.800 -0.297 0.000 1.059 159 D HN 0.344 nan 8.370 nan 0.000 0.515 160 L N 2.255 123.153 121.223 -0.542 0.000 1.990 160 L HA -0.251 4.086 4.340 -0.004 0.000 0.213 160 L C 2.470 178.965 176.870 -0.625 0.000 1.072 160 L CA 1.410 55.863 54.840 -0.646 0.000 0.755 160 L CB -0.352 41.291 42.059 -0.693 0.000 0.889 160 L HN 0.494 nan 8.230 nan 0.000 0.432 161 Q N -0.239 119.186 119.800 -0.625 0.000 2.112 161 Q HA -0.263 4.074 4.340 -0.004 0.000 0.206 161 Q C 2.194 178.066 176.000 -0.213 0.000 0.987 161 Q CA 2.088 57.612 55.803 -0.465 0.000 0.858 161 Q CB -0.089 28.530 28.738 -0.197 0.000 0.905 161 Q HN 0.544 nan 8.270 nan 0.000 0.420 162 A N -0.041 122.695 122.820 -0.140 0.000 1.930 162 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 162 A C 1.691 179.354 177.584 0.132 0.000 1.175 162 A CA 0.975 53.013 52.037 0.003 0.000 0.627 162 A CB -0.654 18.374 19.000 0.046 0.000 0.815 162 A HN 0.459 nan 8.150 nan 0.000 0.443 163 F N 0.102 119.962 119.950 -0.151 0.000 2.134 163 F HA -0.077 4.448 4.527 -0.003 0.000 0.299 163 F C 2.150 177.848 175.800 -0.170 0.000 1.097 163 F CA 0.407 58.310 58.000 -0.161 0.000 1.264 163 F CB -1.030 37.839 39.000 -0.218 0.000 1.001 163 F HN 0.125 nan 8.300 nan 0.000 0.479 164 I N -0.323 120.228 120.570 -0.031 0.000 2.394 164 I HA -0.228 3.940 4.170 -0.004 0.000 0.251 164 I C 2.523 178.606 176.117 -0.056 0.000 1.136 164 I CA 1.017 62.260 61.300 -0.095 0.000 1.425 164 I CB -0.597 37.291 38.000 -0.186 0.000 1.079 164 I HN 0.036 nan 8.210 nan 0.000 0.425 165 A N 0.988 123.783 122.820 -0.041 0.000 1.898 165 A HA -0.174 4.144 4.320 -0.004 0.000 0.216 165 A C 2.059 179.649 177.584 0.010 0.000 1.181 165 A CA 1.611 53.636 52.037 -0.019 0.000 0.620 165 A CB -0.563 18.427 19.000 -0.017 0.000 0.819 165 A HN 0.366 nan 8.150 nan 0.000 0.442 166 N N 0.736 119.453 118.700 0.028 0.000 2.166 166 N HA -0.121 4.617 4.740 -0.004 0.000 0.186 166 N C 1.855 177.413 175.510 0.080 0.000 1.019 166 N CA 1.559 54.635 53.050 0.043 0.000 0.856 166 N CB -0.616 37.889 38.487 0.030 0.000 0.993 166 N HN 0.468 nan 8.380 nan 0.000 0.426 167 A N 1.430 124.288 122.820 0.063 0.000 1.940 167 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 167 A C 2.157 179.841 177.584 0.167 0.000 1.176 167 A CA 1.381 53.507 52.037 0.149 0.000 0.631 167 A CB -0.298 18.723 19.000 0.035 0.000 0.814 167 A HN 0.241 nan 8.150 nan 0.000 0.446 168 K N -0.625 119.814 120.400 0.065 0.000 2.062 168 K HA -0.065 4.253 4.320 -0.004 0.000 0.205 168 K C 2.537 179.151 176.600 0.023 0.000 1.051 168 K CA 1.415 57.720 56.287 0.030 0.000 0.941 168 K CB -0.194 32.303 32.500 -0.006 0.000 0.719 168 K HN 0.456 nan 8.250 nan 0.000 0.440 169 K N 1.456 121.874 120.400 0.030 0.000 2.148 169 K HA -0.120 4.197 4.320 -0.004 0.000 0.204 169 K C 1.426 178.034 176.600 0.014 0.000 1.050 169 K CA 1.850 58.147 56.287 0.017 0.000 0.942 169 K CB -0.439 32.072 32.500 0.018 0.000 0.724 169 K HN 0.093 nan 8.250 nan 0.000 0.446 170 D N -1.206 119.227 120.400 0.053 0.000 2.340 170 D HA 0.155 4.792 4.640 -0.004 0.000 0.220 170 D C 1.069 177.263 176.300 -0.176 0.000 1.039 170 D CA 0.952 54.953 54.000 0.002 0.000 0.866 170 D CB 0.425 41.321 40.800 0.160 0.000 0.913 170 D HN 0.602 nan 8.370 nan 0.000 0.523 171 G N 0.355 109.088 108.800 -0.113 0.000 2.132 171 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.234 171 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.234 171 G C 0.735 175.506 174.900 -0.216 0.000 0.989 171 G CA -0.013 44.983 45.100 -0.173 0.000 0.676 171 G HN 0.297 nan 8.290 nan 0.000 0.522 172 F N -0.504 119.434 119.950 -0.019 0.000 2.293 172 F HA 0.436 4.961 4.527 -0.003 0.000 0.297 172 F C 1.564 177.360 175.800 -0.008 0.000 1.089 172 F CA 1.276 59.268 58.000 -0.012 0.000 1.377 172 F CB 0.493 39.485 39.000 -0.013 0.000 1.051 172 F HN 0.230 nan 8.300 nan 0.000 0.511 173 V N -0.086 119.917 119.914 0.149 0.000 2.709 173 V HA 0.278 4.395 4.120 -0.004 0.000 0.308 173 V C -1.093 175.018 176.094 0.029 0.000 1.062 173 V CA -1.059 61.286 62.300 0.074 0.000 0.901 173 V CB 1.653 33.507 31.823 0.051 0.000 1.003 173 V HN 0.001 nan 8.190 nan 0.000 0.425 174 D N 3.336 123.745 120.400 0.015 0.000 2.443 174 D HA 0.102 4.740 4.640 -0.004 0.000 0.239 174 D C 1.452 177.746 176.300 -0.010 0.000 1.136 174 D CA 1.026 55.026 54.000 -0.001 0.000 0.879 174 D CB 1.527 42.326 40.800 -0.001 0.000 1.195 174 D HN 0.759 nan 8.370 nan 0.000 0.443 175 S N 1.202 116.893 115.700 -0.016 0.000 2.399 175 S HA -0.218 4.250 4.470 -0.004 0.000 0.231 175 S C 1.880 176.463 174.600 -0.028 0.000 1.022 175 S CA 1.186 59.371 58.200 -0.024 0.000 0.983 175 S CB -0.559 62.627 63.200 -0.022 0.000 0.803 175 S HN 0.501 nan 8.310 nan 0.000 0.480 176 S N 1.178 116.867 115.700 -0.019 0.000 2.474 176 S HA 0.163 4.631 4.470 -0.004 0.000 0.235 176 S C 0.753 175.343 174.600 -0.016 0.000 0.997 176 S CA -0.075 58.116 58.200 -0.015 0.000 0.949 176 S CB -0.705 62.491 63.200 -0.007 0.000 0.766 176 S HN 0.429 nan 8.310 nan 0.000 0.517 177 I N 2.751 123.308 120.570 -0.022 0.000 2.441 177 I HA 0.425 4.592 4.170 -0.004 0.000 0.287 177 I C 0.757 176.838 176.117 -0.060 0.000 1.049 177 I CA -1.042 60.243 61.300 -0.025 0.000 1.381 177 I CB 0.166 38.156 38.000 -0.016 0.000 1.409 177 I HN 0.226 nan 8.210 nan 0.000 0.523 178 A N 6.790 129.575 122.820 -0.059 0.000 2.366 178 A HA 0.514 4.831 4.320 -0.004 0.000 0.272 178 A C 0.001 177.470 177.584 -0.191 0.000 1.135 178 A CA -0.323 51.621 52.037 -0.155 0.000 0.804 178 A CB 0.413 19.354 19.000 -0.098 0.000 1.064 178 A HN 0.499 nan 8.150 nan 0.000 0.499 179 V N 5.657 125.418 119.914 -0.255 0.000 2.320 179 V HA 0.226 4.344 4.120 -0.004 0.000 0.257 179 V C -2.274 173.641 176.094 -0.299 0.000 0.996 179 V CA -1.171 60.980 62.300 -0.249 0.000 0.928 179 V CB 0.586 32.290 31.823 -0.199 0.000 1.169 179 V HN 0.849 nan 8.190 nan 0.000 0.475 180 P HA 0.203 nan 4.420 nan 0.000 0.269 180 P C -0.642 176.441 177.300 -0.361 0.000 1.209 180 P CA 0.507 63.285 63.100 -0.537 0.000 0.776 180 P CB 0.757 31.855 31.700 -1.002 0.000 0.876 181 H N 0.240 119.106 119.070 -0.340 0.000 2.946 181 H HA 0.835 5.389 4.556 -0.003 0.000 0.365 181 H C -1.859 173.347 175.328 -0.203 0.000 1.197 181 H CA -1.350 54.539 56.048 -0.265 0.000 1.131 181 H CB 1.883 31.483 29.762 -0.270 0.000 1.849 181 H HN 0.589 nan 8.280 nan 0.000 0.555 182 A N 1.710 124.436 122.820 -0.156 0.000 2.574 182 A HA 0.344 4.661 4.320 -0.004 0.000 0.297 182 A C -1.434 176.093 177.584 -0.096 0.000 1.062 182 A CA -0.799 51.164 52.037 -0.123 0.000 0.686 182 A CB 1.360 20.323 19.000 -0.061 0.000 1.285 182 A HN 0.823 nan 8.150 nan 0.000 0.403 183 H N 1.937 121.045 119.070 0.063 0.000 2.668 183 H HA 0.370 4.923 4.556 -0.004 0.000 0.303 183 H C -0.033 175.305 175.328 0.016 0.000 1.074 183 H CA 1.146 57.224 56.048 0.050 0.000 1.406 183 H CB 0.978 30.763 29.762 0.038 0.000 1.442 183 H HN 0.657 nan 8.280 nan 0.000 0.482 184 T N 1.619 116.224 114.554 0.086 0.000 3.401 184 T HA 0.221 4.569 4.350 -0.004 0.000 0.341 184 T C -2.902 171.766 174.700 -0.053 0.000 1.674 184 T CA -1.975 60.141 62.100 0.025 0.000 1.600 184 T CB 0.882 69.773 68.868 0.039 0.000 0.974 184 T HN 0.292 nan 8.240 nan 0.000 0.672 185 P HA 0.173 nan 4.420 nan 0.000 0.276 185 P C 1.035 178.041 177.300 -0.489 0.000 1.243 185 P CA -0.215 62.569 63.100 -0.527 0.000 0.768 185 P CB 1.314 32.437 31.700 -0.962 0.000 0.856 186 S N 2.346 117.837 115.700 -0.348 0.000 2.561 186 S HA -0.087 4.381 4.470 -0.004 0.000 0.225 186 S C 1.170 175.719 174.600 -0.085 0.000 0.977 186 S CA 0.146 58.270 58.200 -0.127 0.000 0.926 186 S CB -1.142 62.080 63.200 0.037 0.000 0.769 186 S HN 0.478 nan 8.310 nan 0.000 0.533 187 F N 0.670 120.649 119.950 0.048 0.000 2.731 187 F HA 0.590 5.115 4.527 -0.004 0.000 0.304 187 F C 0.144 175.960 175.800 0.028 0.000 1.133 187 F CA -1.376 56.644 58.000 0.032 0.000 1.380 187 F CB -0.586 38.434 39.000 0.032 0.000 1.079 187 F HN 0.049 nan 8.300 nan 0.000 0.550 188 I N 0.811 121.319 120.570 -0.104 0.000 2.466 188 I HA 0.584 4.752 4.170 -0.004 0.000 0.289 188 I C 0.895 176.989 176.117 -0.038 0.000 1.026 188 I CA -0.565 60.722 61.300 -0.023 0.000 1.078 188 I CB 1.331 39.303 38.000 -0.046 0.000 1.249 188 I HN 0.356 nan 8.210 nan 0.000 0.429 189 G N 5.350 114.142 108.800 -0.014 0.000 2.583 189 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.292 189 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.292 189 G C -0.056 174.801 174.900 -0.072 0.000 1.203 189 G CA 0.371 45.446 45.100 -0.042 0.000 0.987 189 G HN 1.081 nan 8.290 nan 0.000 0.554 190 S N -2.518 113.120 115.700 -0.103 0.000 2.843 190 S HA 0.593 5.061 4.470 -0.004 0.000 0.301 190 S C 1.100 175.619 174.600 -0.134 0.000 1.206 190 S CA 0.705 58.834 58.200 -0.119 0.000 0.875 190 S CB 0.704 63.782 63.200 -0.203 0.000 1.248 190 S HN 1.848 nan 8.310 nan 0.000 0.555 191 H N 0.785 119.787 119.070 -0.112 0.000 2.489 191 H HA -0.032 4.522 4.556 -0.004 0.000 0.293 191 H C 2.026 177.311 175.328 -0.072 0.000 1.066 191 H CA 1.968 57.952 56.048 -0.106 0.000 1.305 191 H CB -0.997 28.626 29.762 -0.232 0.000 1.386 191 H HN 0.577 nan 8.280 nan 0.000 0.551 192 V N -0.306 119.185 119.914 -0.705 0.000 2.719 192 V HA -0.103 4.015 4.120 -0.004 0.000 0.252 192 V C 2.131 178.235 176.094 0.017 0.000 1.065 192 V CA 1.544 63.683 62.300 -0.269 0.000 1.086 192 V CB -0.878 30.744 31.823 -0.334 0.000 0.700 192 V HN 0.330 nan 8.190 nan 0.000 0.467 193 T N 1.328 115.858 114.554 -0.039 0.000 2.821 193 T HA 0.030 4.378 4.350 -0.004 0.000 0.267 193 T C 1.985 176.754 174.700 0.114 0.000 1.046 193 T CA 1.587 63.713 62.100 0.043 0.000 1.139 193 T CB -0.842 68.024 68.868 -0.004 0.000 0.871 193 T HN 0.680 nan 8.240 nan 0.000 0.454 194 G N 0.104 108.974 108.800 0.117 0.000 2.476 194 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.218 194 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.218 194 G C 1.344 176.391 174.900 0.246 0.000 1.164 194 G CA 0.734 45.926 45.100 0.154 0.000 0.768 194 G HN 0.580 nan 8.290 nan 0.000 0.560 195 W N 1.111 122.519 121.300 0.180 0.000 2.335 195 W HA -0.119 4.539 4.660 -0.003 0.000 0.311 195 W C 2.269 178.922 176.519 0.224 0.000 1.213 195 W CA 1.690 59.179 57.345 0.240 0.000 1.274 195 W CB -0.018 29.627 29.460 0.308 0.000 1.148 195 W HN 0.311 nan 8.180 nan 0.000 0.498 196 D N -0.475 120.269 120.400 0.573 0.000 2.144 196 D HA -0.206 4.431 4.640 -0.004 0.000 0.200 196 D C 1.787 178.262 176.300 0.292 0.000 0.978 196 D CA 1.537 55.803 54.000 0.443 0.000 0.833 196 D CB -0.431 40.536 40.800 0.279 0.000 0.961 196 D HN 0.015 nan 8.370 nan 0.000 0.470 197 N N -0.129 118.696 118.700 0.207 0.000 2.142 197 N HA -0.148 4.589 4.740 -0.004 0.000 0.186 197 N C 1.668 177.244 175.510 0.110 0.000 1.023 197 N CA 0.821 53.951 53.050 0.134 0.000 0.852 197 N CB -0.412 38.133 38.487 0.097 0.000 0.998 197 N HN 0.265 nan 8.380 nan 0.000 0.424 198 M N -0.044 119.620 119.600 0.107 0.000 2.117 198 M HA -0.063 4.415 4.480 -0.004 0.000 0.262 198 M C 1.809 178.200 176.300 0.152 0.000 1.065 198 M CA 1.193 56.543 55.300 0.084 0.000 1.114 198 M CB -0.554 32.075 32.600 0.049 0.000 1.361 198 M HN 0.114 nan 8.290 nan 0.000 0.408 199 F N 0.570 120.504 119.950 -0.026 0.000 2.134 199 F HA -0.211 4.314 4.527 -0.003 0.000 0.299 199 F C 2.337 178.196 175.800 0.099 0.000 1.097 199 F CA 2.330 60.343 58.000 0.022 0.000 1.264 199 F CB -0.491 38.534 39.000 0.041 0.000 1.001 199 F HN 0.347 nan 8.300 nan 0.000 0.479 200 E N -0.144 120.191 120.200 0.226 0.000 2.118 200 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 200 E C 2.442 179.006 176.600 -0.060 0.000 0.992 200 E CA 1.214 57.659 56.400 0.074 0.000 0.804 200 E CB -0.706 29.045 29.700 0.084 0.000 0.741 200 E HN 0.527 nan 8.360 nan 0.000 0.458 201 G N 0.101 108.841 108.800 -0.100 0.000 2.418 201 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 201 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 201 G C 1.294 176.026 174.900 -0.281 0.000 1.158 201 G CA 0.665 45.611 45.100 -0.256 0.000 0.771 201 G HN 0.253 nan 8.290 nan 0.000 0.545 202 F N 1.689 121.444 119.950 -0.324 0.000 2.134 202 F HA 0.028 4.554 4.527 -0.003 0.000 0.299 202 F C 3.041 178.748 175.800 -0.155 0.000 1.097 202 F CA 1.161 58.971 58.000 -0.315 0.000 1.264 202 F CB -0.187 38.433 39.000 -0.633 0.000 1.001 202 F HN 0.240 nan 8.300 nan 0.000 0.479 203 A N -0.174 122.615 122.820 -0.051 0.000 1.902 203 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 203 A C 2.176 179.820 177.584 0.100 0.000 1.181 203 A CA 1.643 53.730 52.037 0.083 0.000 0.623 203 A CB -0.566 18.418 19.000 -0.027 0.000 0.818 203 A HN 0.326 nan 8.150 nan 0.000 0.443 204 K N -0.841 119.542 120.400 -0.028 0.000 2.026 204 K HA -0.105 4.213 4.320 -0.004 0.000 0.208 204 K C 2.132 178.672 176.600 -0.100 0.000 1.048 204 K CA 1.853 58.110 56.287 -0.049 0.000 0.929 204 K CB -0.487 31.947 32.500 -0.110 0.000 0.713 204 K HN 0.447 nan 8.250 nan 0.000 0.439 205 T N 0.583 114.993 114.554 -0.240 0.000 2.684 205 T HA -0.115 4.233 4.350 -0.004 0.000 0.267 205 T C 1.416 175.827 174.700 -0.481 0.000 1.036 205 T CA 1.399 63.227 62.100 -0.454 0.000 1.148 205 T CB -0.201 68.206 68.868 -0.769 0.000 0.863 205 T HN 0.088 nan 8.240 nan 0.000 0.436 206 F N 0.947 120.852 119.950 -0.075 0.000 2.754 206 F HA 0.180 4.705 4.527 -0.003 0.000 0.297 206 F C 2.329 178.107 175.800 -0.037 0.000 1.122 206 F CA 0.599 58.562 58.000 -0.061 0.000 1.400 206 F CB 0.078 39.039 39.000 -0.065 0.000 1.117 206 F HN 0.232 nan 8.300 nan 0.000 0.587 207 T N -4.717 109.944 114.554 0.178 0.000 3.130 207 T HA 0.411 4.759 4.350 -0.004 0.000 0.288 207 T C 1.848 176.693 174.700 0.242 0.000 0.936 207 T CA 0.464 62.687 62.100 0.204 0.000 0.897 207 T CB -0.292 68.780 68.868 0.340 0.000 1.178 207 T HN -0.014 nan 8.240 nan 0.000 0.543 208 A N 2.850 125.762 122.820 0.154 0.000 1.903 208 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 208 A C 1.795 179.461 177.584 0.136 0.000 1.191 208 A CA 2.083 54.196 52.037 0.127 0.000 0.638 208 A CB -0.698 18.334 19.000 0.052 0.000 0.823 208 A HN 0.577 nan 8.150 nan 0.000 0.451 209 D N -2.664 117.811 120.400 0.126 0.000 2.342 209 D HA 0.149 4.786 4.640 -0.004 0.000 0.221 209 D C -0.385 176.000 176.300 0.141 0.000 1.101 209 D CA -0.156 53.907 54.000 0.105 0.000 0.837 209 D CB -0.124 40.715 40.800 0.065 0.000 0.938 209 D HN 0.492 nan 8.370 nan 0.000 0.508 210 Y N 2.345 122.674 120.300 0.048 0.000 2.335 210 Y HA 0.069 4.617 4.550 -0.004 0.000 0.331 210 Y C 0.575 176.493 175.900 0.029 0.000 1.094 210 Y CA -0.255 57.861 58.100 0.027 0.000 1.253 210 Y CB 0.666 39.132 38.460 0.009 0.000 1.203 210 Y HN -0.207 nan 8.280 nan 0.000 0.508 211 Q N 5.931 125.379 119.800 -0.588 0.000 2.678 211 Q HA 0.236 4.574 4.340 -0.004 0.000 0.222 211 Q C 0.159 175.785 176.000 -0.624 0.000 1.281 211 Q CA -0.126 55.412 55.803 -0.442 0.000 0.994 211 Q CB 0.484 29.040 28.738 -0.304 0.000 1.452 211 Q HN 0.946 nan 8.270 nan 0.000 0.570 212 G N 0.730 109.350 108.800 -0.299 0.000 2.504 212 G HA2 0.491 4.449 3.960 -0.004 0.000 0.288 212 G HA3 0.491 4.449 3.960 -0.004 0.000 0.288 212 G C -0.600 174.285 174.900 -0.025 0.000 1.182 212 G CA -0.109 44.950 45.100 -0.069 0.000 0.894 212 G HN 0.513 nan 8.290 nan 0.000 0.521 213 Q N 0.608 120.420 119.800 0.019 0.000 2.374 213 Q HA 0.605 4.943 4.340 -0.004 0.000 0.250 213 Q C -2.964 173.057 176.000 0.036 0.000 0.918 213 Q CA -1.596 54.218 55.803 0.018 0.000 0.778 213 Q CB 1.544 30.280 28.738 -0.004 0.000 1.328 213 Q HN 0.540 nan 8.270 nan 0.000 0.445 214 P HA 0.368 nan 4.420 nan 0.000 0.264 214 P C 1.197 178.518 177.300 0.036 0.000 1.193 214 P CA 2.127 65.259 63.100 0.052 0.000 0.763 214 P CB 1.130 32.874 31.700 0.073 0.000 0.810 215 G N 2.717 111.535 108.800 0.029 0.000 2.175 215 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.244 215 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.244 215 G C 1.139 176.048 174.900 0.016 0.000 0.982 215 G CA 0.469 45.582 45.100 0.021 0.000 0.641 215 G HN 0.610 nan 8.290 nan 0.000 0.527 216 K N -0.073 120.337 120.400 0.017 0.000 2.097 216 K HA 0.144 4.461 4.320 -0.004 0.000 0.206 216 K C 0.931 177.538 176.600 0.011 0.000 1.049 216 K CA 0.798 57.094 56.287 0.014 0.000 0.933 216 K CB -0.138 32.374 32.500 0.020 0.000 0.717 216 K HN 0.452 nan 8.250 nan 0.000 0.442 217 L N 2.333 123.561 121.223 0.008 0.000 2.309 217 L HA 0.322 4.659 4.340 -0.004 0.000 0.282 217 L C -2.136 174.736 176.870 0.004 0.000 1.036 217 L CA -2.249 52.592 54.840 0.002 0.000 0.806 217 L CB 1.737 43.790 42.059 -0.009 0.000 1.220 217 L HN 0.034 nan 8.230 nan 0.000 0.429 218 P HA 0.109 nan 4.420 nan 0.000 0.214 218 P C -1.073 176.231 177.300 0.006 0.000 1.807 218 P CA -0.176 62.928 63.100 0.006 0.000 0.921 218 P CB -0.233 31.470 31.700 0.005 0.000 1.835 219 K N 0.460 120.864 120.400 0.007 0.000 2.352 219 K HA 0.673 4.991 4.320 -0.004 0.000 0.240 219 K C -1.227 175.384 176.600 0.018 0.000 1.017 219 K CA -1.189 55.103 56.287 0.008 0.000 0.851 219 K CB 1.615 34.116 32.500 0.001 0.000 1.261 219 K HN -0.039 nan 8.250 nan 0.000 0.451 220 L N 1.452 122.688 121.223 0.023 0.000 2.362 220 L HA 0.417 4.755 4.340 -0.004 0.000 0.271 220 L C -0.707 176.193 176.870 0.049 0.000 1.002 220 L CA -1.227 53.635 54.840 0.037 0.000 0.818 220 L CB 1.963 44.039 42.059 0.029 0.000 1.298 220 L HN 0.652 nan 8.230 nan 0.000 0.420 221 N N 3.141 121.890 118.700 0.081 0.000 2.487 221 N HA 0.637 5.375 4.740 -0.004 0.000 0.292 221 N C -1.002 174.574 175.510 0.110 0.000 1.108 221 N CA -0.389 52.729 53.050 0.113 0.000 0.956 221 N CB 2.172 40.774 38.487 0.191 0.000 1.176 221 N HN 0.372 nan 8.380 nan 0.000 0.484 222 L N 0.862 122.151 121.223 0.110 0.000 2.362 222 L HA 0.617 4.955 4.340 -0.004 0.000 0.271 222 L C -0.569 176.374 176.870 0.122 0.000 1.002 222 L CA -1.072 53.823 54.840 0.091 0.000 0.818 222 L CB 2.073 44.176 42.059 0.073 0.000 1.298 222 L HN 0.044 nan 8.230 nan 0.000 0.420 223 V N 0.437 120.393 119.914 0.070 0.000 2.443 223 V HA 0.191 4.309 4.120 -0.004 0.000 0.293 223 V C 0.794 176.879 176.094 -0.016 0.000 1.021 223 V CA -0.263 62.065 62.300 0.046 0.000 0.848 223 V CB 1.506 33.251 31.823 -0.130 0.000 0.998 223 V HN 0.976 nan 8.190 nan 0.000 0.424 224 T N 0.834 115.403 114.554 0.024 0.000 3.035 224 T HA 0.363 4.711 4.350 -0.004 0.000 0.259 224 T C 1.084 175.618 174.700 -0.276 0.000 1.078 224 T CA 0.764 62.859 62.100 -0.009 0.000 1.132 224 T CB 0.123 68.980 68.868 -0.018 0.000 0.900 224 T HN 1.725 nan 8.240 nan 0.000 0.480 225 G N 1.480 109.737 108.800 -0.904 0.000 2.750 225 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.228 225 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.228 225 G C -0.531 173.482 174.900 -1.479 0.000 1.367 225 G CA -0.412 43.763 45.100 -1.543 0.000 0.871 225 G HN 0.626 nan 8.290 nan 0.000 0.560 226 F N 1.882 121.087 119.950 -1.242 0.000 2.519 226 F HA 0.542 5.066 4.527 -0.004 0.000 0.375 226 F C 0.444 176.081 175.800 -0.272 0.000 1.084 226 F CA 0.731 58.365 58.000 -0.609 0.000 1.147 226 F CB 0.668 39.564 39.000 -0.172 0.000 1.088 226 F HN 0.734 nan 8.300 nan 0.000 0.555 227 E N 3.088 123.094 120.200 -0.324 0.000 2.321 227 E HA 0.323 4.670 4.350 -0.004 0.000 0.278 227 E C -0.468 176.025 176.600 -0.179 0.000 0.902 227 E CA -0.452 55.803 56.400 -0.242 0.000 0.758 227 E CB 1.576 30.993 29.700 -0.472 0.000 1.213 227 E HN 0.425 nan 8.360 nan 0.000 0.426 228 T N 0.356 114.793 114.554 -0.195 0.000 3.288 228 T HA 0.328 4.676 4.350 -0.004 0.000 0.293 228 T C -0.548 174.163 174.700 0.019 0.000 1.008 228 T CA -0.216 61.842 62.100 -0.071 0.000 0.929 228 T CB -0.460 68.067 68.868 -0.570 0.000 1.152 228 T HN 0.259 nan 8.240 nan 0.000 0.517 229 Y N 1.403 121.741 120.300 0.063 0.000 2.342 229 Y HA 0.528 5.076 4.550 -0.004 0.000 0.338 229 Y C 1.339 177.311 175.900 0.121 0.000 0.965 229 Y CA -1.690 56.446 58.100 0.059 0.000 1.159 229 Y CB 1.263 39.628 38.460 -0.158 0.000 1.157 229 Y HN -0.001 nan 8.280 nan 0.000 0.486 230 L N 2.092 123.540 121.223 0.375 0.000 2.079 230 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 230 L C 2.263 179.266 176.870 0.222 0.000 1.081 230 L CA 1.565 56.603 54.840 0.329 0.000 0.752 230 L CB -0.537 41.655 42.059 0.221 0.000 0.896 230 L HN 0.936 nan 8.230 nan 0.000 0.433 231 G N -0.224 108.644 108.800 0.113 0.000 2.470 231 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.220 231 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.220 231 G C 1.382 176.244 174.900 -0.063 0.000 1.121 231 G CA 0.479 45.591 45.100 0.020 0.000 0.766 231 G HN 0.328 nan 8.290 nan 0.000 0.553 232 N N 0.491 119.060 118.700 -0.217 0.000 2.216 232 N HA -0.025 4.713 4.740 -0.004 0.000 0.183 232 N C 1.788 177.089 175.510 -0.349 0.000 1.017 232 N CA 0.613 53.389 53.050 -0.457 0.000 0.861 232 N CB -0.443 37.353 38.487 -1.151 0.000 0.986 232 N HN 0.369 nan 8.380 nan 0.000 0.428 233 F N 1.369 121.242 119.950 -0.129 0.000 2.134 233 F HA -0.027 4.498 4.527 -0.004 0.000 0.299 233 F C 2.385 178.168 175.800 -0.029 0.000 1.097 233 F CA 0.967 58.930 58.000 -0.061 0.000 1.264 233 F CB -0.222 38.732 39.000 -0.076 0.000 1.001 233 F HN -0.057 nan 8.300 nan 0.000 0.479 234 R N -0.393 120.192 120.500 0.142 0.000 2.115 234 R HA -0.061 4.277 4.340 -0.004 0.000 0.226 234 R C 2.264 178.591 176.300 0.045 0.000 1.100 234 R CA 0.945 57.093 56.100 0.080 0.000 0.980 234 R CB -0.739 29.597 30.300 0.059 0.000 0.875 234 R HN 0.203 nan 8.270 nan 0.000 0.445 235 V N 1.131 121.061 119.914 0.026 0.000 2.548 235 V HA -0.140 3.978 4.120 -0.004 0.000 0.249 235 V C 1.893 178.004 176.094 0.027 0.000 1.055 235 V CA 1.446 63.758 62.300 0.020 0.000 1.065 235 V CB -0.115 31.714 31.823 0.010 0.000 0.681 235 V HN 0.267 nan 8.190 nan 0.000 0.462 236 L N -0.416 120.836 121.223 0.047 0.000 2.017 236 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 236 L C 2.668 179.560 176.870 0.037 0.000 1.073 236 L CA 1.935 56.804 54.840 0.049 0.000 0.745 236 L CB -0.630 41.479 42.059 0.084 0.000 0.894 236 L HN 0.250 nan 8.230 nan 0.000 0.432 237 K N -0.495 119.933 120.400 0.046 0.000 2.032 237 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 237 K C 2.316 178.929 176.600 0.022 0.000 1.048 237 K CA 1.004 57.311 56.287 0.034 0.000 0.927 237 K CB -0.250 32.272 32.500 0.036 0.000 0.712 237 K HN 0.141 nan 8.250 nan 0.000 0.441 238 R N 1.493 122.007 120.500 0.022 0.000 2.073 238 R HA -0.071 4.267 4.340 -0.004 0.000 0.234 238 R C 2.068 178.377 176.300 0.014 0.000 1.134 238 R CA 1.602 57.712 56.100 0.017 0.000 0.952 238 R CB -0.309 30.002 30.300 0.018 0.000 0.850 238 R HN 0.248 nan 8.270 nan 0.000 0.433 239 M N -0.119 119.486 119.600 0.009 0.000 2.132 239 M HA -0.151 4.327 4.480 -0.004 0.000 0.263 239 M C 2.268 178.569 176.300 0.002 0.000 1.065 239 M CA 1.410 56.710 55.300 0.001 0.000 1.122 239 M CB -0.223 32.361 32.600 -0.027 0.000 1.365 239 M HN 0.041 nan 8.290 nan 0.000 0.411 240 M N -0.462 119.140 119.600 0.003 0.000 2.213 240 M HA -0.147 4.331 4.480 -0.004 0.000 0.263 240 M C 2.095 178.399 176.300 0.007 0.000 1.062 240 M CA 1.494 56.797 55.300 0.005 0.000 1.105 240 M CB -1.351 31.254 32.600 0.009 0.000 1.385 240 M HN 0.300 nan 8.290 nan 0.000 0.417 241 E N 0.407 120.612 120.200 0.009 0.000 2.106 241 E HA -0.168 4.180 4.350 -0.004 0.000 0.192 241 E C 1.866 178.471 176.600 0.009 0.000 0.984 241 E CA 1.258 57.663 56.400 0.008 0.000 0.806 241 E CB -0.218 29.487 29.700 0.008 0.000 0.750 241 E HN 0.711 nan 8.360 nan 0.000 0.458 242 Q N -0.997 118.811 119.800 0.012 0.000 2.119 242 Q HA -0.009 4.329 4.340 -0.004 0.000 0.201 242 Q C 2.284 178.293 176.000 0.014 0.000 0.972 242 Q CA 1.580 57.393 55.803 0.016 0.000 0.847 242 Q CB -0.135 28.616 28.738 0.023 0.000 0.903 242 Q HN 0.381 nan 8.270 nan 0.000 0.433 243 M N -0.821 118.786 119.600 0.012 0.000 2.562 243 M HA 0.087 4.565 4.480 -0.004 0.000 0.257 243 M C 0.825 177.129 176.300 0.008 0.000 1.099 243 M CA 0.681 55.987 55.300 0.010 0.000 1.099 243 M CB -0.587 32.016 32.600 0.005 0.000 1.427 243 M HN 0.232 nan 8.290 nan 0.000 0.489 244 A N 0.551 123.376 122.820 0.007 0.000 2.791 244 A HA -0.114 4.204 4.320 -0.004 0.000 0.292 244 A C 0.039 177.626 177.584 0.005 0.000 1.487 244 A CA 0.388 52.428 52.037 0.006 0.000 0.760 244 A CB -2.200 16.803 19.000 0.006 0.000 1.031 244 A HN 0.231 nan 8.150 nan 0.000 0.503 245 V N 0.944 120.861 119.914 0.005 0.000 2.350 245 V HA 0.427 4.544 4.120 -0.004 0.000 0.285 245 V C -1.982 174.115 176.094 0.005 0.000 1.014 245 V CA -1.573 60.730 62.300 0.005 0.000 0.831 245 V CB 1.605 33.431 31.823 0.005 0.000 1.000 245 V HN 0.381 nan 8.190 nan 0.000 0.433 246 P HA 0.128 nan 4.420 nan 0.000 0.266 246 P C -0.486 176.818 177.300 0.006 0.000 1.186 246 P CA 0.189 63.291 63.100 0.003 0.000 0.767 246 P CB 0.271 31.971 31.700 0.000 0.000 0.820 247 C N 0.271 119.575 119.300 0.007 0.000 3.239 247 C HA 0.749 5.206 4.460 -0.004 0.000 0.329 247 C C -1.013 173.984 174.990 0.013 0.000 1.252 247 C CA -0.384 58.643 59.018 0.014 0.000 1.323 247 C CB 1.216 28.968 27.740 0.020 0.000 1.663 247 C HN 0.473 nan 8.230 nan 0.000 0.487 248 S N 1.831 117.544 115.700 0.023 0.000 2.521 248 S HA 0.704 5.171 4.470 -0.004 0.000 0.295 248 S C -0.791 173.839 174.600 0.049 0.000 1.098 248 S CA -0.459 57.752 58.200 0.019 0.000 0.999 248 S CB 1.314 64.518 63.200 0.007 0.000 1.034 248 S HN 0.780 nan 8.310 nan 0.000 0.483 249 L N 3.133 124.382 121.223 0.043 0.000 2.326 249 L HA 0.451 4.789 4.340 -0.004 0.000 0.278 249 L C -0.758 176.143 176.870 0.052 0.000 1.092 249 L CA -0.473 54.416 54.840 0.081 0.000 0.810 249 L CB 0.590 42.712 42.059 0.104 0.000 1.153 249 L HN 0.441 nan 8.230 nan 0.000 0.439 250 L N 3.741 125.053 121.223 0.148 0.000 2.272 250 L HA 0.326 4.664 4.340 -0.004 0.000 0.284 250 L C 0.070 177.000 176.870 0.099 0.000 1.045 250 L CA -0.222 54.724 54.840 0.176 0.000 0.842 250 L CB 1.045 43.418 42.059 0.524 0.000 1.224 250 L HN 0.776 nan 8.230 nan 0.000 0.430 251 S N 2.600 117.983 115.700 -0.529 0.000 3.581 251 S HA -0.137 4.331 4.470 -0.004 0.000 0.763 251 S C -0.944 173.508 174.600 -0.246 0.000 0.502 251 S CA -0.316 57.481 58.200 -0.671 0.000 1.470 251 S CB -0.342 62.735 63.200 -0.204 0.000 0.924 251 S HN 0.855 nan 8.310 nan 0.000 1.062 252 D N 5.724 125.867 120.400 -0.428 0.000 2.358 252 D HA 0.462 5.100 4.640 -0.004 0.000 0.253 252 D C -1.728 174.236 176.300 -0.560 0.000 1.288 252 D CA -1.648 52.089 54.000 -0.438 0.000 0.950 252 D CB 1.564 42.219 40.800 -0.241 0.000 1.197 252 D HN 0.291 nan 8.370 nan 0.000 0.550 253 P HA 0.054 nan 4.420 nan 0.000 0.261 253 P C 0.842 177.785 177.300 -0.596 0.000 1.352 253 P CA 0.023 62.765 63.100 -0.598 0.000 0.891 253 P CB 0.212 31.551 31.700 -0.601 0.000 1.383 254 S N -0.726 114.580 115.700 -0.656 0.000 2.474 254 S HA -0.064 4.403 4.470 -0.004 0.000 0.235 254 S C 1.671 176.134 174.600 -0.229 0.000 0.997 254 S CA 0.676 58.636 58.200 -0.399 0.000 0.949 254 S CB -0.584 62.470 63.200 -0.243 0.000 0.766 254 S HN 0.042 nan 8.310 nan 0.000 0.517 255 E N 0.779 120.851 120.200 -0.212 0.000 2.140 255 E HA 0.104 4.452 4.350 -0.004 0.000 0.191 255 E C 2.109 178.623 176.600 -0.143 0.000 0.973 255 E CA 0.671 56.986 56.400 -0.141 0.000 0.829 255 E CB -0.492 29.140 29.700 -0.113 0.000 0.781 255 E HN 0.435 nan 8.360 nan 0.000 0.466 256 V N 1.072 120.877 119.914 -0.181 0.000 3.217 256 V HA -0.052 4.066 4.120 -0.004 0.000 0.264 256 V C 1.642 177.618 176.094 -0.197 0.000 1.135 256 V CA 0.710 62.913 62.300 -0.161 0.000 1.142 256 V CB -0.162 31.578 31.823 -0.138 0.000 0.754 256 V HN 0.139 nan 8.190 nan 0.000 0.484 257 L N -0.053 121.005 121.223 -0.276 0.000 2.685 257 L HA 0.359 4.697 4.340 -0.004 0.000 0.233 257 L C 0.367 177.152 176.870 -0.143 0.000 1.173 257 L CA 0.315 54.957 54.840 -0.330 0.000 0.961 257 L CB 0.168 41.821 42.059 -0.676 0.000 1.217 257 L HN 0.230 nan 8.230 nan 0.000 0.478 258 D N -0.148 120.206 120.400 -0.077 0.000 3.404 258 D HA 0.021 4.659 4.640 -0.004 0.000 0.329 258 D C 0.352 176.647 176.300 -0.007 0.000 1.421 258 D CA -0.099 53.902 54.000 0.001 0.000 0.742 258 D CB 0.453 41.263 40.800 0.017 0.000 1.290 258 D HN 0.053 nan 8.370 nan 0.000 0.600 259 T N -0.580 113.966 114.554 -0.014 0.000 2.898 259 T HA 0.535 4.883 4.350 -0.004 0.000 0.301 259 T C -1.895 172.816 174.700 0.019 0.000 1.049 259 T CA -1.099 60.996 62.100 -0.010 0.000 1.095 259 T CB 1.108 69.962 68.868 -0.022 0.000 0.976 259 T HN 0.015 nan 8.240 nan 0.000 0.539 260 P HA 0.339 nan 4.420 nan 0.000 0.275 260 P C -0.848 176.481 177.300 0.049 0.000 1.228 260 P CA -0.596 62.522 63.100 0.031 0.000 0.786 260 P CB 0.509 32.225 31.700 0.026 0.000 0.927 261 A N 2.631 125.478 122.820 0.046 0.000 2.798 261 A HA 0.269 4.587 4.320 -0.004 0.000 0.316 261 A C 0.454 178.065 177.584 0.045 0.000 1.506 261 A CA -0.355 51.712 52.037 0.050 0.000 1.162 261 A CB -0.755 18.271 19.000 0.043 0.000 1.138 261 A HN 0.583 nan 8.150 nan 0.000 0.532 262 D N 0.864 121.303 120.400 0.064 0.000 2.563 262 D HA 0.289 4.926 4.640 -0.004 0.000 0.237 262 D C 0.887 177.220 176.300 0.054 0.000 1.282 262 D CA 0.465 54.511 54.000 0.076 0.000 0.816 262 D CB -0.191 40.679 40.800 0.116 0.000 1.066 262 D HN 0.983 nan 8.370 nan 0.000 0.501 263 G N 0.016 108.800 108.800 -0.027 0.000 2.176 263 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.232 263 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.232 263 G C -0.261 174.372 174.900 -0.444 0.000 0.986 263 G CA -0.151 44.824 45.100 -0.209 0.000 0.643 263 G HN 0.581 nan 8.290 nan 0.000 0.522 264 H N -1.286 117.813 119.070 0.048 0.000 2.572 264 H HA 0.603 5.157 4.556 -0.004 0.000 0.359 264 H C -0.861 174.523 175.328 0.093 0.000 1.134 264 H CA -0.807 55.275 56.048 0.057 0.000 1.187 264 H CB 1.568 31.344 29.762 0.023 0.000 1.597 264 H HN 0.251 nan 8.280 nan 0.000 0.524 265 Y N 2.522 122.878 120.300 0.093 0.000 2.326 265 Y HA 0.419 4.967 4.550 -0.004 0.000 0.337 265 Y C -0.588 175.331 175.900 0.032 0.000 1.023 265 Y CA -1.054 57.070 58.100 0.040 0.000 1.143 265 Y CB 0.696 39.163 38.460 0.012 0.000 1.183 265 Y HN 0.552 nan 8.280 nan 0.000 0.485 266 R N 7.474 127.622 120.500 -0.586 0.000 2.272 266 R HA 0.254 4.592 4.340 -0.004 0.000 0.323 266 R C 0.935 176.706 176.300 -0.881 0.000 1.002 266 R CA -0.423 55.347 56.100 -0.549 0.000 0.900 266 R CB 1.139 31.300 30.300 -0.233 0.000 1.151 266 R HN 0.933 nan 8.270 nan 0.000 0.507 267 M N 1.807 120.775 119.600 -1.053 0.000 2.175 267 M HA -0.031 4.447 4.480 -0.004 0.000 0.264 267 M C -0.457 175.450 176.300 -0.655 0.000 1.063 267 M CA 1.763 56.514 55.300 -0.915 0.000 1.119 267 M CB 0.407 32.466 32.600 -0.902 0.000 1.377 267 M HN 0.402 nan 8.290 nan 0.000 0.415 268 Y N -1.026 119.171 120.300 -0.172 0.000 2.409 268 Y HA 0.560 5.108 4.550 -0.004 0.000 0.339 268 Y C -0.314 175.516 175.900 -0.117 0.000 1.033 268 Y CA -1.329 56.706 58.100 -0.107 0.000 1.094 268 Y CB 1.812 40.238 38.460 -0.056 0.000 1.210 268 Y HN -0.118 nan 8.280 nan 0.000 0.456 269 S N 1.215 116.944 115.700 0.048 0.000 2.584 269 S HA 0.584 5.052 4.470 -0.004 0.000 0.280 269 S C -0.011 174.563 174.600 -0.044 0.000 1.162 269 S CA 0.013 58.202 58.200 -0.019 0.000 0.951 269 S CB 0.498 63.661 63.200 -0.061 0.000 1.108 269 S HN 1.477 nan 8.310 nan 0.000 0.464 270 G N 3.250 112.021 108.800 -0.049 0.000 2.582 270 G HA2 0.285 4.243 3.960 -0.004 0.000 0.288 270 G HA3 0.285 4.243 3.960 -0.004 0.000 0.288 270 G C 0.941 175.786 174.900 -0.093 0.000 1.247 270 G CA 0.505 45.560 45.100 -0.075 0.000 0.972 270 G HN 2.523 nan 8.290 nan 0.000 0.557 271 G N -3.564 105.151 108.800 -0.141 0.000 2.699 271 G HA2 0.368 4.326 3.960 -0.004 0.000 0.686 271 G HA3 0.368 4.326 3.960 -0.004 0.000 0.686 271 G C -0.048 174.737 174.900 -0.191 0.000 1.301 271 G CA 0.350 45.333 45.100 -0.195 0.000 0.816 271 G HN 2.047 nan 8.290 nan 0.000 0.595 272 T N 1.911 116.284 114.554 -0.303 0.000 2.908 272 T HA 0.451 4.799 4.350 -0.004 0.000 0.301 272 T C 1.459 176.099 174.700 -0.100 0.000 1.019 272 T CA 0.978 62.937 62.100 -0.235 0.000 1.152 272 T CB 0.392 68.996 68.868 -0.439 0.000 0.966 272 T HN 1.455 nan 8.240 nan 0.000 0.540 273 T N 1.834 116.336 114.554 -0.087 0.000 2.816 273 T HA 0.186 4.534 4.350 -0.004 0.000 0.282 273 T C 1.379 175.994 174.700 -0.142 0.000 0.993 273 T CA -0.757 61.291 62.100 -0.087 0.000 0.994 273 T CB 0.840 69.658 68.868 -0.083 0.000 1.025 273 T HN 0.588 nan 8.240 nan 0.000 0.529 274 Q N -0.192 119.490 119.800 -0.196 0.000 2.084 274 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 274 Q C 2.365 178.216 176.000 -0.249 0.000 0.978 274 Q CA 1.709 57.296 55.803 -0.360 0.000 0.844 274 Q CB -0.258 28.361 28.738 -0.198 0.000 0.898 274 Q HN 0.795 nan 8.270 nan 0.000 0.426 275 Q N 1.295 121.006 119.800 -0.147 0.000 2.135 275 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 275 Q C 1.432 177.347 176.000 -0.141 0.000 0.981 275 Q CA 1.708 57.437 55.803 -0.124 0.000 0.856 275 Q CB 0.040 28.727 28.738 -0.084 0.000 0.902 275 Q HN 0.384 nan 8.270 nan 0.000 0.425 276 E N -0.822 119.303 120.200 -0.126 0.000 2.077 276 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 276 E C 1.795 178.317 176.600 -0.130 0.000 0.989 276 E CA 1.336 57.670 56.400 -0.109 0.000 0.800 276 E CB -0.123 29.532 29.700 -0.075 0.000 0.746 276 E HN 0.350 nan 8.360 nan 0.000 0.452 277 M N 1.015 120.521 119.600 -0.157 0.000 2.200 277 M HA -0.086 4.392 4.480 -0.004 0.000 0.265 277 M C 1.651 177.825 176.300 -0.209 0.000 1.066 277 M CA 1.620 56.834 55.300 -0.143 0.000 1.127 277 M CB 0.214 32.678 32.600 -0.228 0.000 1.379 277 M HN -0.192 nan 8.290 nan 0.000 0.420 278 K N 0.005 120.261 120.400 -0.240 0.000 2.148 278 K HA -0.158 4.159 4.320 -0.004 0.000 0.204 278 K C 1.522 177.801 176.600 -0.535 0.000 1.050 278 K CA 1.585 57.693 56.287 -0.299 0.000 0.942 278 K CB -0.199 32.177 32.500 -0.207 0.000 0.724 278 K HN 0.622 nan 8.250 nan 0.000 0.446 279 E N 0.128 120.092 120.200 -0.394 0.000 2.474 279 E HA 0.108 4.456 4.350 -0.004 0.000 0.195 279 E C 1.520 177.911 176.600 -0.348 0.000 1.039 279 E CA 0.273 56.456 56.400 -0.361 0.000 0.881 279 E CB 0.290 29.875 29.700 -0.191 0.000 0.970 279 E HN 0.146 nan 8.360 nan 0.000 0.486 280 A N 2.510 125.063 122.820 -0.445 0.000 1.986 280 A HA -0.092 4.225 4.320 -0.004 0.000 0.220 280 A C -0.243 176.885 177.584 -0.760 0.000 1.171 280 A CA 1.046 52.760 52.037 -0.539 0.000 0.640 280 A CB -1.151 17.520 19.000 -0.549 0.000 0.811 280 A HN 0.298 nan 8.150 nan 0.000 0.451 281 P HA -0.029 nan 4.420 nan 0.000 0.226 281 P C 0.204 177.413 177.300 -0.150 0.000 1.153 281 P CA 0.973 63.683 63.100 -0.651 0.000 0.777 281 P CB 0.051 31.461 31.700 -0.483 0.000 0.794 282 D N -1.029 119.311 120.400 -0.100 0.000 2.340 282 D HA 0.107 4.744 4.640 -0.004 0.000 0.220 282 D C 1.023 177.313 176.300 -0.016 0.000 1.039 282 D CA 0.198 54.198 54.000 -0.001 0.000 0.866 282 D CB -0.227 40.596 40.800 0.037 0.000 0.913 282 D HN 0.079 nan 8.370 nan 0.000 0.523 283 A N 0.273 123.068 122.820 -0.041 0.000 2.327 283 A HA 0.218 4.536 4.320 -0.004 0.000 0.255 283 A C 1.606 179.210 177.584 0.033 0.000 1.099 283 A CA -0.387 51.651 52.037 0.000 0.000 0.801 283 A CB 0.326 19.333 19.000 0.011 0.000 1.062 283 A HN 0.020 nan 8.150 nan 0.000 0.496 284 I N -0.741 119.850 120.570 0.035 0.000 2.208 284 I HA -0.114 4.054 4.170 -0.004 0.000 0.245 284 I C 0.692 176.847 176.117 0.063 0.000 1.097 284 I CA 1.745 63.070 61.300 0.042 0.000 1.363 284 I CB -0.103 37.915 38.000 0.031 0.000 1.051 284 I HN 0.717 nan 8.210 nan 0.000 0.413 285 D N -1.868 118.577 120.400 0.076 0.000 2.725 285 D HA 0.262 4.900 4.640 -0.004 0.000 0.292 285 D C -1.296 175.082 176.300 0.130 0.000 1.288 285 D CA -0.335 53.727 54.000 0.104 0.000 0.784 285 D CB 1.642 42.484 40.800 0.070 0.000 1.308 285 D HN -0.285 nan 8.370 nan 0.000 0.429 286 T N 1.281 115.931 114.554 0.161 0.000 2.840 286 T HA 0.524 4.871 4.350 -0.004 0.000 0.287 286 T C -0.531 174.225 174.700 0.094 0.000 0.991 286 T CA -0.516 61.693 62.100 0.181 0.000 0.964 286 T CB 0.556 69.618 68.868 0.325 0.000 0.954 286 T HN 0.163 nan 8.240 nan 0.000 0.438 287 L N 4.411 125.668 121.223 0.056 0.000 2.257 287 L HA 0.478 4.816 4.340 -0.004 0.000 0.290 287 L C -0.257 176.594 176.870 -0.031 0.000 1.044 287 L CA -0.763 54.076 54.840 -0.001 0.000 0.810 287 L CB 0.739 42.786 42.059 -0.021 0.000 1.193 287 L HN 0.434 nan 8.230 nan 0.000 0.425 288 L N 5.389 126.574 121.223 -0.063 0.000 2.282 288 L HA 0.234 4.572 4.340 -0.004 0.000 0.287 288 L C 1.055 177.846 176.870 -0.132 0.000 1.075 288 L CA -0.215 54.565 54.840 -0.100 0.000 0.839 288 L CB 0.817 42.812 42.059 -0.106 0.000 1.219 288 L HN 0.694 nan 8.230 nan 0.000 0.434 289 L N 2.165 123.296 121.223 -0.154 0.000 2.492 289 L HA 0.037 4.374 4.340 -0.004 0.000 0.223 289 L C 0.715 177.428 176.870 -0.262 0.000 1.132 289 L CA 0.708 55.395 54.840 -0.255 0.000 0.850 289 L CB -0.133 41.727 42.059 -0.331 0.000 0.966 289 L HN 0.671 nan 8.230 nan 0.000 0.454 290 Q N 0.698 120.411 119.800 -0.144 0.000 2.607 290 Q HA 0.193 4.531 4.340 -0.004 0.000 0.247 290 Q C -1.730 174.254 176.000 -0.027 0.000 1.033 290 Q CA -1.593 54.183 55.803 -0.045 0.000 0.769 290 Q CB 1.709 30.456 28.738 0.015 0.000 1.169 290 Q HN 0.004 nan 8.270 nan 0.000 0.508 291 P HA -0.148 nan 4.420 nan 0.000 0.219 291 P C 0.502 177.707 177.300 -0.158 0.000 1.150 291 P CA 0.958 63.970 63.100 -0.147 0.000 0.814 291 P CB 0.192 31.742 31.700 -0.249 0.000 0.787 292 W N 1.573 122.896 121.300 0.038 0.000 2.402 292 W HA -0.078 4.579 4.660 -0.004 0.000 0.286 292 W C 2.646 179.174 176.519 0.015 0.000 1.221 292 W CA 1.248 58.632 57.345 0.065 0.000 1.257 292 W CB -0.725 28.826 29.460 0.152 0.000 1.120 292 W HN 0.163 nan 8.180 nan 0.000 0.551 293 Q N -0.302 119.598 119.800 0.166 0.000 2.396 293 Q HA 0.105 4.443 4.340 -0.004 0.000 0.209 293 Q C 0.976 177.009 176.000 0.056 0.000 0.906 293 Q CA 0.447 56.301 55.803 0.085 0.000 0.927 293 Q CB -0.440 28.318 28.738 0.033 0.000 1.069 293 Q HN 0.258 nan 8.270 nan 0.000 0.523 294 L N 2.157 123.388 121.223 0.012 0.000 2.873 294 L HA 0.201 4.539 4.340 -0.004 0.000 0.236 294 L C 0.962 177.823 176.870 -0.014 0.000 1.375 294 L CA -0.226 54.608 54.840 -0.009 0.000 1.239 294 L CB -0.014 41.997 42.059 -0.081 0.000 1.603 294 L HN 0.296 nan 8.230 nan 0.000 0.430 295 L N -0.417 120.817 121.223 0.018 0.000 2.023 295 L HA -0.115 4.223 4.340 -0.004 0.000 0.205 295 L C 2.337 179.214 176.870 0.011 0.000 1.073 295 L CA 1.324 56.168 54.840 0.006 0.000 0.745 295 L CB -0.260 41.818 42.059 0.031 0.000 0.900 295 L HN 0.391 nan 8.230 nan 0.000 0.435 296 K N -0.359 120.068 120.400 0.044 0.000 2.217 296 K HA -0.043 4.275 4.320 -0.004 0.000 0.202 296 K C 2.230 178.859 176.600 0.048 0.000 1.051 296 K CA 1.051 57.366 56.287 0.046 0.000 0.952 296 K CB 0.004 32.548 32.500 0.075 0.000 0.736 296 K HN 0.133 nan 8.250 nan 0.000 0.453 297 S N 1.340 117.081 115.700 0.068 0.000 2.402 297 S HA -0.132 4.336 4.470 -0.004 0.000 0.229 297 S C 1.804 176.371 174.600 -0.055 0.000 1.021 297 S CA 1.110 59.334 58.200 0.039 0.000 0.974 297 S CB -0.021 63.102 63.200 -0.129 0.000 0.800 297 S HN 0.293 nan 8.310 nan 0.000 0.484 298 K N 1.348 121.714 120.400 -0.057 0.000 2.148 298 K HA -0.035 4.283 4.320 -0.004 0.000 0.204 298 K C 1.859 178.415 176.600 -0.073 0.000 1.050 298 K CA 1.015 57.261 56.287 -0.070 0.000 0.942 298 K CB -0.008 32.450 32.500 -0.071 0.000 0.724 298 K HN 0.201 nan 8.250 nan 0.000 0.446 299 K N 0.181 120.544 120.400 -0.061 0.000 2.097 299 K HA -0.077 4.241 4.320 -0.004 0.000 0.205 299 K C 1.986 178.514 176.600 -0.119 0.000 1.050 299 K CA 1.085 57.333 56.287 -0.064 0.000 0.938 299 K CB 0.016 32.494 32.500 -0.036 0.000 0.718 299 K HN -0.039 nan 8.250 nan 0.000 0.442 300 V N 1.145 120.955 119.914 -0.173 0.000 2.255 300 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 300 V C 2.288 178.040 176.094 -0.570 0.000 1.051 300 V CA 1.702 63.768 62.300 -0.391 0.000 1.018 300 V CB -0.389 31.160 31.823 -0.455 0.000 0.641 300 V HN 0.085 nan 8.190 nan 0.000 0.445 301 V N -0.611 119.055 119.914 -0.414 0.000 2.287 301 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 301 V C 2.391 178.475 176.094 -0.016 0.000 1.053 301 V CA 2.307 64.485 62.300 -0.204 0.000 1.027 301 V CB -0.669 31.138 31.823 -0.026 0.000 0.646 301 V HN 0.596 nan 8.190 nan 0.000 0.447 302 Q N -0.950 118.827 119.800 -0.037 0.000 2.123 302 Q HA -0.104 4.234 4.340 -0.004 0.000 0.196 302 Q C 2.278 178.289 176.000 0.018 0.000 0.958 302 Q CA 1.235 57.045 55.803 0.012 0.000 0.841 302 Q CB 0.046 28.779 28.738 -0.007 0.000 0.915 302 Q HN 0.702 nan 8.270 nan 0.000 0.455 303 E N -0.006 120.183 120.200 -0.019 0.000 2.102 303 E HA -0.009 4.339 4.350 -0.004 0.000 0.190 303 E C 1.958 178.575 176.600 0.028 0.000 0.971 303 E CA 0.589 56.990 56.400 0.003 0.000 0.821 303 E CB 0.175 29.867 29.700 -0.013 0.000 0.777 303 E HN 0.269 nan 8.360 nan 0.000 0.460 304 M N -0.477 119.115 119.600 -0.012 0.000 2.191 304 M HA -0.050 4.428 4.480 -0.004 0.000 0.262 304 M C 1.404 177.893 176.300 0.314 0.000 1.083 304 M CA 1.142 56.489 55.300 0.078 0.000 1.154 304 M CB 0.037 32.603 32.600 -0.056 0.000 1.344 304 M HN 0.172 nan 8.290 nan 0.000 0.431 305 W N 0.623 121.975 121.300 0.088 0.000 3.197 305 W HA 0.220 4.878 4.660 -0.004 0.000 0.274 305 W C 0.312 176.875 176.519 0.073 0.000 1.297 305 W CA -0.393 57.010 57.345 0.096 0.000 1.662 305 W CB -1.053 28.474 29.460 0.110 0.000 1.106 305 W HN 0.369 nan 8.180 nan 0.000 0.663 306 N N 1.008 119.852 118.700 0.241 0.000 2.721 306 N HA -0.217 4.520 4.740 -0.004 0.000 0.249 306 N C -0.123 175.474 175.510 0.145 0.000 1.072 306 N CA 1.083 54.224 53.050 0.151 0.000 0.710 306 N CB -1.649 36.911 38.487 0.122 0.000 0.993 306 N HN 0.384 nan 8.380 nan 0.000 0.547 307 Q N -0.666 119.241 119.800 0.178 0.000 2.204 307 Q HA 0.323 4.661 4.340 -0.004 0.000 0.254 307 Q C -1.484 174.574 176.000 0.098 0.000 0.981 307 Q CA -1.768 54.125 55.803 0.151 0.000 0.897 307 Q CB 1.083 29.954 28.738 0.221 0.000 1.273 307 Q HN -0.073 nan 8.270 nan 0.000 0.464 308 P HA -0.150 nan 4.420 nan 0.000 0.217 308 P C -0.350 176.968 177.300 0.029 0.000 1.150 308 P CA 1.452 64.577 63.100 0.042 0.000 0.832 308 P CB 0.102 31.821 31.700 0.032 0.000 0.787 309 A N -1.463 121.381 122.820 0.040 0.000 2.667 309 A HA -0.168 4.149 4.320 -0.004 0.000 0.298 309 A C 0.401 177.977 177.584 -0.013 0.000 1.483 309 A CA 0.685 52.730 52.037 0.013 0.000 0.738 309 A CB -2.803 16.193 19.000 -0.007 0.000 1.067 309 A HN 0.235 nan 8.150 nan 0.000 0.451 310 T N 1.739 116.290 114.554 -0.005 0.000 2.800 310 T HA 0.170 4.517 4.350 -0.004 0.000 0.283 310 T C 0.477 175.151 174.700 -0.044 0.000 0.999 310 T CA 0.767 62.855 62.100 -0.020 0.000 1.176 310 T CB 0.089 68.948 68.868 -0.014 0.000 0.973 310 T HN 0.604 nan 8.240 nan 0.000 0.519 311 E N 1.884 122.051 120.200 -0.055 0.000 2.376 311 E HA 0.306 4.654 4.350 -0.004 0.000 0.266 311 E C 0.148 176.700 176.600 -0.080 0.000 1.009 311 E CA -0.364 55.989 56.400 -0.079 0.000 0.902 311 E CB 0.572 30.221 29.700 -0.084 0.000 0.972 311 E HN 0.511 nan 8.360 nan 0.000 0.439 312 V N -0.492 119.362 119.914 -0.100 0.000 2.789 312 V HA 0.778 4.896 4.120 -0.004 0.000 0.311 312 V C -0.185 175.834 176.094 -0.125 0.000 1.073 312 V CA -1.154 61.081 62.300 -0.109 0.000 0.921 312 V CB 1.657 33.407 31.823 -0.122 0.000 1.009 312 V HN 0.698 nan 8.190 nan 0.000 0.426 313 A N 4.046 126.795 122.820 -0.118 0.000 2.304 313 A HA 0.686 5.004 4.320 -0.004 0.000 0.271 313 A C 0.194 177.660 177.584 -0.198 0.000 1.091 313 A CA -0.602 51.368 52.037 -0.112 0.000 0.812 313 A CB 0.421 19.373 19.000 -0.080 0.000 1.056 313 A HN 1.350 nan 8.150 nan 0.000 0.489 314 I N 2.353 122.805 120.570 -0.197 0.000 2.826 314 I HA 0.064 4.232 4.170 -0.004 0.000 0.295 314 I C -1.492 174.334 176.117 -0.485 0.000 1.213 314 I CA -1.423 59.638 61.300 -0.399 0.000 1.436 314 I CB 1.117 38.961 38.000 -0.259 0.000 1.348 314 I HN 0.383 nan 8.210 nan 0.000 0.570 315 P HA 0.110 nan 4.420 nan 0.000 0.225 315 P C -0.682 176.335 177.300 -0.472 0.000 1.768 315 P CA 0.214 62.989 63.100 -0.542 0.000 0.943 315 P CB -0.211 31.188 31.700 -0.501 0.000 1.936 316 L N 0.952 121.952 121.223 -0.370 0.000 2.298 316 L HA 0.693 5.030 4.340 -0.004 0.000 0.284 316 L C 0.310 176.963 176.870 -0.363 0.000 1.013 316 L CA 0.358 55.056 54.840 -0.237 0.000 0.824 316 L CB 0.851 42.869 42.059 -0.068 0.000 1.221 316 L HN 0.449 nan 8.230 nan 0.000 0.418 317 G N 2.808 111.224 108.800 -0.639 0.000 2.525 317 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.685 317 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.685 317 G C -0.367 174.197 174.900 -0.559 0.000 1.290 317 G CA -0.164 44.187 45.100 -1.248 0.000 0.915 317 G HN 0.708 nan 8.290 nan 0.000 0.548 318 L N 0.421 121.441 121.223 -0.338 0.000 2.007 318 L HA 0.455 4.793 4.340 -0.004 0.000 0.205 318 L C 3.167 180.071 176.870 0.057 0.000 1.073 318 L CA 3.267 58.128 54.840 0.035 0.000 0.744 318 L CB -1.026 41.121 42.059 0.147 0.000 0.898 318 L HN 1.630 nan 8.230 nan 0.000 0.435 319 A N -0.437 122.407 122.820 0.041 0.000 1.972 319 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 319 A C 2.364 179.934 177.584 -0.023 0.000 1.169 319 A CA 1.702 53.756 52.037 0.029 0.000 0.635 319 A CB -1.119 17.904 19.000 0.038 0.000 0.810 319 A HN 0.601 nan 8.150 nan 0.000 0.446 320 A N -1.373 121.401 122.820 -0.078 0.000 2.016 320 A HA 0.032 4.350 4.320 -0.004 0.000 0.217 320 A C 2.225 179.705 177.584 -0.173 0.000 1.162 320 A CA 1.941 53.903 52.037 -0.126 0.000 0.662 320 A CB -0.850 18.055 19.000 -0.158 0.000 0.812 320 A HN 0.401 nan 8.150 nan 0.000 0.450 321 T N 0.216 114.647 114.554 -0.205 0.000 2.812 321 T HA -0.096 4.252 4.350 -0.004 0.000 0.264 321 T C 1.492 176.061 174.700 -0.217 0.000 1.042 321 T CA 1.365 63.269 62.100 -0.325 0.000 1.140 321 T CB -0.358 68.132 68.868 -0.629 0.000 0.870 321 T HN 0.420 nan 8.240 nan 0.000 0.445 322 D N 1.426 121.801 120.400 -0.042 0.000 2.116 322 D HA -0.113 4.525 4.640 -0.004 0.000 0.193 322 D C 2.194 178.484 176.300 -0.018 0.000 0.998 322 D CA 1.216 55.244 54.000 0.047 0.000 0.836 322 D CB -0.248 40.603 40.800 0.085 0.000 0.951 322 D HN 0.540 nan 8.370 nan 0.000 0.449 323 E N -0.081 120.092 120.200 -0.044 0.000 2.110 323 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 323 E C 2.113 178.670 176.600 -0.072 0.000 0.988 323 E CA 0.248 56.617 56.400 -0.051 0.000 0.804 323 E CB -0.099 29.566 29.700 -0.058 0.000 0.745 323 E HN 0.131 nan 8.360 nan 0.000 0.458 324 L N 1.029 122.186 121.223 -0.111 0.000 1.989 324 L HA -0.191 4.147 4.340 -0.004 0.000 0.211 324 L C 2.044 178.861 176.870 -0.088 0.000 1.071 324 L CA 1.699 56.467 54.840 -0.121 0.000 0.749 324 L CB -0.327 41.627 42.059 -0.175 0.000 0.890 324 L HN 0.106 nan 8.230 nan 0.000 0.431 325 L N -1.477 119.693 121.223 -0.087 0.000 2.141 325 L HA -0.177 4.161 4.340 -0.004 0.000 0.209 325 L C 2.535 179.392 176.870 -0.023 0.000 1.094 325 L CA 1.228 56.039 54.840 -0.050 0.000 0.763 325 L CB -0.454 41.586 42.059 -0.031 0.000 0.908 325 L HN 0.356 nan 8.230 nan 0.000 0.437 326 M N -1.060 118.529 119.600 -0.020 0.000 2.254 326 M HA -0.141 4.337 4.480 -0.004 0.000 0.265 326 M C 2.230 178.520 176.300 -0.016 0.000 1.066 326 M CA 1.558 56.852 55.300 -0.010 0.000 1.123 326 M CB -0.441 32.155 32.600 -0.006 0.000 1.388 326 M HN 0.180 nan 8.290 nan 0.000 0.425 327 T N 0.457 114.994 114.554 -0.028 0.000 2.777 327 T HA -0.088 4.260 4.350 -0.004 0.000 0.266 327 T C 1.879 176.566 174.700 -0.020 0.000 1.040 327 T CA 1.182 63.266 62.100 -0.027 0.000 1.141 327 T CB -0.207 68.637 68.868 -0.039 0.000 0.868 327 T HN 0.117 nan 8.240 nan 0.000 0.444 328 V N 1.306 121.206 119.914 -0.024 0.000 2.287 328 V HA -0.191 3.926 4.120 -0.004 0.000 0.248 328 V C 2.704 178.794 176.094 -0.007 0.000 1.053 328 V CA 2.065 64.356 62.300 -0.015 0.000 1.027 328 V CB -0.872 30.939 31.823 -0.020 0.000 0.646 328 V HN 0.495 nan 8.190 nan 0.000 0.447 329 S N -0.883 114.813 115.700 -0.006 0.000 2.359 329 S HA -0.301 4.166 4.470 -0.004 0.000 0.224 329 S C 2.231 176.831 174.600 -0.000 0.000 1.035 329 S CA 2.395 60.595 58.200 -0.001 0.000 1.018 329 S CB -0.264 62.937 63.200 0.002 0.000 0.876 329 S HN 0.588 nan 8.310 nan 0.000 0.448 330 Q N 0.357 120.156 119.800 -0.002 0.000 2.084 330 Q HA 0.045 4.383 4.340 -0.004 0.000 0.202 330 Q C 2.317 178.318 176.000 0.001 0.000 0.978 330 Q CA 1.652 57.455 55.803 -0.001 0.000 0.844 330 Q CB -0.768 27.968 28.738 -0.003 0.000 0.898 330 Q HN 0.819 nan 8.270 nan 0.000 0.426 331 L N 0.792 122.016 121.223 0.001 0.000 2.093 331 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 331 L C 2.816 179.691 176.870 0.008 0.000 1.085 331 L CA 1.690 56.534 54.840 0.006 0.000 0.755 331 L CB -0.494 41.570 42.059 0.008 0.000 0.904 331 L HN 0.505 nan 8.230 nan 0.000 0.435 332 S N -0.992 114.711 115.700 0.006 0.000 2.439 332 S HA 0.110 4.577 4.470 -0.004 0.000 0.224 332 S C 1.679 176.282 174.600 0.006 0.000 1.029 332 S CA 0.485 58.689 58.200 0.007 0.000 0.946 332 S CB 0.311 63.514 63.200 0.005 0.000 0.797 332 S HN 0.485 nan 8.310 nan 0.000 0.504 333 G N 1.264 110.067 108.800 0.005 0.000 2.143 333 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.249 333 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.249 333 G C -0.094 174.809 174.900 0.004 0.000 0.981 333 G CA 0.309 45.411 45.100 0.004 0.000 0.665 333 G HN 0.572 nan 8.290 nan 0.000 0.528 334 K N 1.056 121.459 120.400 0.005 0.000 2.123 334 K HA 0.485 4.803 4.320 -0.004 0.000 0.259 334 K C -2.269 174.334 176.600 0.006 0.000 0.960 334 K CA -1.747 54.543 56.287 0.005 0.000 0.872 334 K CB 2.191 34.694 32.500 0.005 0.000 1.079 334 K HN 0.090 nan 8.250 nan 0.000 0.440 335 P HA 0.180 nan 4.420 nan 0.000 0.274 335 P C -0.203 177.104 177.300 0.012 0.000 1.237 335 P CA -0.268 62.837 63.100 0.009 0.000 0.793 335 P CB 0.588 32.293 31.700 0.008 0.000 0.977 336 I N 0.888 121.468 120.570 0.016 0.000 2.556 336 I HA 0.105 4.272 4.170 -0.004 0.000 0.284 336 I C 1.214 177.347 176.117 0.026 0.000 1.114 336 I CA -0.380 60.935 61.300 0.025 0.000 1.418 336 I CB 0.408 38.429 38.000 0.034 0.000 1.394 336 I HN 0.374 nan 8.210 nan 0.000 0.552 337 A N 5.081 127.919 122.820 0.029 0.000 2.540 337 A HA -0.005 4.313 4.320 -0.004 0.000 0.239 337 A C 0.986 178.587 177.584 0.028 0.000 1.061 337 A CA -0.250 51.803 52.037 0.026 0.000 0.758 337 A CB 0.065 19.081 19.000 0.028 0.000 0.991 337 A HN 0.795 nan 8.150 nan 0.000 0.502 338 D N 2.073 122.484 120.400 0.019 0.000 2.218 338 D HA -0.098 4.540 4.640 -0.004 0.000 0.204 338 D C 2.108 178.416 176.300 0.014 0.000 0.976 338 D CA 1.781 55.789 54.000 0.013 0.000 0.853 338 D CB -0.152 40.653 40.800 0.007 0.000 0.939 338 D HN 0.666 nan 8.370 nan 0.000 0.481 339 A N 0.156 122.988 122.820 0.021 0.000 1.969 339 A HA -0.064 4.253 4.320 -0.004 0.000 0.218 339 A C 2.309 179.918 177.584 0.041 0.000 1.169 339 A CA 0.654 52.705 52.037 0.024 0.000 0.635 339 A CB -0.515 18.500 19.000 0.025 0.000 0.810 339 A HN 0.202 nan 8.150 nan 0.000 0.445 340 L N -0.901 120.361 121.223 0.065 0.000 2.072 340 L HA -0.119 4.219 4.340 -0.004 0.000 0.205 340 L C 2.726 179.646 176.870 0.083 0.000 1.079 340 L CA 1.670 56.590 54.840 0.134 0.000 0.752 340 L CB -0.708 41.449 42.059 0.163 0.000 0.906 340 L HN 0.313 nan 8.230 nan 0.000 0.436 341 T N 0.270 114.844 114.554 0.035 0.000 2.833 341 T HA -0.188 4.159 4.350 -0.004 0.000 0.269 341 T C 1.777 176.430 174.700 -0.079 0.000 1.054 341 T CA 1.210 63.293 62.100 -0.030 0.000 1.135 341 T CB -0.207 68.654 68.868 -0.011 0.000 0.869 341 T HN 0.117 nan 8.240 nan 0.000 0.466 342 L N 1.417 122.613 121.223 -0.045 0.000 2.056 342 L HA 0.038 4.376 4.340 -0.004 0.000 0.207 342 L C 2.392 179.214 176.870 -0.080 0.000 1.078 342 L CA 1.846 56.655 54.840 -0.052 0.000 0.749 342 L CB -0.700 41.346 42.059 -0.022 0.000 0.901 342 L HN 0.236 nan 8.230 nan 0.000 0.433 343 E N -0.475 119.685 120.200 -0.066 0.000 2.051 343 E HA -0.303 4.045 4.350 -0.004 0.000 0.192 343 E C 2.430 178.863 176.600 -0.278 0.000 0.991 343 E CA 1.216 57.570 56.400 -0.076 0.000 0.799 343 E CB -0.200 29.540 29.700 0.067 0.000 0.748 343 E HN 0.473 nan 8.360 nan 0.000 0.449 344 R N -0.217 119.916 120.500 -0.612 0.000 2.096 344 R HA -0.154 4.184 4.340 -0.004 0.000 0.240 344 R C 2.375 178.429 176.300 -0.411 0.000 1.139 344 R CA 1.820 57.334 56.100 -0.977 0.000 0.952 344 R CB -0.671 29.113 30.300 -0.861 0.000 0.854 344 R HN 0.279 nan 8.270 nan 0.000 0.436 345 G N 0.196 108.850 108.800 -0.244 0.000 2.432 345 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.219 345 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.219 345 G C 1.424 176.267 174.900 -0.094 0.000 1.135 345 G CA 0.521 45.540 45.100 -0.134 0.000 0.767 345 G HN 0.346 nan 8.290 nan 0.000 0.550 346 R N -0.736 119.708 120.500 -0.094 0.000 2.090 346 R HA 0.072 4.409 4.340 -0.004 0.000 0.228 346 R C 2.406 178.684 176.300 -0.037 0.000 1.110 346 R CA 0.854 56.924 56.100 -0.050 0.000 0.973 346 R CB -0.435 29.843 30.300 -0.037 0.000 0.869 346 R HN 0.365 nan 8.270 nan 0.000 0.440 347 L N 0.740 121.924 121.223 -0.065 0.000 2.046 347 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 347 L C 1.965 178.840 176.870 0.007 0.000 1.077 347 L CA 1.615 56.448 54.840 -0.012 0.000 0.747 347 L CB -0.303 41.741 42.059 -0.025 0.000 0.896 347 L HN -0.096 nan 8.230 nan 0.000 0.432 348 V N -0.124 119.770 119.914 -0.033 0.000 2.343 348 V HA -0.304 3.814 4.120 -0.004 0.000 0.247 348 V C 2.322 178.420 176.094 0.006 0.000 1.051 348 V CA 1.944 64.239 62.300 -0.007 0.000 1.036 348 V CB -0.793 31.009 31.823 -0.035 0.000 0.654 348 V HN 0.558 nan 8.190 nan 0.000 0.451 349 D N -0.398 120.000 120.400 -0.004 0.000 2.123 349 D HA -0.232 4.406 4.640 -0.004 0.000 0.196 349 D C 2.200 178.519 176.300 0.032 0.000 0.992 349 D CA 1.739 55.745 54.000 0.010 0.000 0.833 349 D CB -0.121 40.679 40.800 0.001 0.000 0.954 349 D HN 0.359 nan 8.370 nan 0.000 0.455 350 M N -0.759 118.862 119.600 0.034 0.000 2.108 350 M HA -0.173 4.304 4.480 -0.004 0.000 0.261 350 M C 2.308 178.650 176.300 0.069 0.000 1.066 350 M CA 1.321 56.651 55.300 0.051 0.000 1.107 350 M CB -0.229 32.403 32.600 0.052 0.000 1.356 350 M HN 0.168 nan 8.290 nan 0.000 0.406 351 M N -0.042 119.601 119.600 0.071 0.000 2.086 351 M HA -0.214 4.264 4.480 -0.004 0.000 0.261 351 M C 2.080 178.443 176.300 0.105 0.000 1.067 351 M CA 1.671 57.017 55.300 0.076 0.000 1.116 351 M CB -0.497 32.143 32.600 0.067 0.000 1.348 351 M HN 0.257 nan 8.290 nan 0.000 0.407 352 L N -0.384 120.890 121.223 0.086 0.000 2.093 352 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 352 L C 1.810 178.809 176.870 0.215 0.000 1.085 352 L CA 0.797 55.715 54.840 0.130 0.000 0.755 352 L CB -0.781 41.307 42.059 0.050 0.000 0.904 352 L HN 0.267 nan 8.230 nan 0.000 0.435 353 D N -0.646 119.827 120.400 0.121 0.000 2.224 353 D HA -0.094 4.543 4.640 -0.004 0.000 0.205 353 D C 2.071 178.423 176.300 0.087 0.000 0.965 353 D CA 1.039 55.094 54.000 0.092 0.000 0.852 353 D CB 0.135 40.975 40.800 0.066 0.000 0.947 353 D HN 0.146 nan 8.370 nan 0.000 0.494 354 S N -0.352 115.415 115.700 0.110 0.000 2.540 354 S HA -0.041 4.427 4.470 -0.004 0.000 0.218 354 S C 1.608 176.263 174.600 0.093 0.000 0.977 354 S CA -0.421 57.855 58.200 0.126 0.000 0.918 354 S CB -0.025 63.249 63.200 0.124 0.000 0.806 354 S HN 0.479 nan 8.310 nan 0.000 0.496 355 H N 1.793 120.884 119.070 0.035 0.000 2.421 355 H HA -0.083 4.471 4.556 -0.004 0.000 0.298 355 H C 1.948 177.282 175.328 0.011 0.000 1.087 355 H CA 1.821 57.883 56.048 0.024 0.000 1.330 355 H CB -1.003 28.762 29.762 0.006 0.000 1.388 355 H HN 0.465 nan 8.280 nan 0.000 0.526 356 T N -2.748 111.382 114.554 -0.706 0.000 3.007 356 T HA -0.130 4.218 4.350 -0.004 0.000 0.270 356 T C 1.651 176.126 174.700 -0.374 0.000 1.107 356 T CA 0.799 62.542 62.100 -0.595 0.000 1.118 356 T CB -0.746 67.669 68.868 -0.755 0.000 0.889 356 T HN 0.550 nan 8.240 nan 0.000 0.506 357 W N 0.377 121.637 121.300 -0.066 0.000 2.737 357 W HA 0.460 5.118 4.660 -0.004 0.000 0.262 357 W C 1.937 178.480 176.519 0.040 0.000 1.282 357 W CA -0.565 56.776 57.345 -0.006 0.000 1.386 357 W CB 0.101 29.551 29.460 -0.018 0.000 1.099 357 W HN 0.196 nan 8.180 nan 0.000 0.621 358 L N -1.318 120.048 121.223 0.238 0.000 2.408 358 L HA 0.124 4.462 4.340 -0.004 0.000 0.215 358 L C 0.608 177.577 176.870 0.165 0.000 1.081 358 L CA -0.028 54.929 54.840 0.195 0.000 0.840 358 L CB -0.646 41.478 42.059 0.108 0.000 1.002 358 L HN -0.147 nan 8.230 nan 0.000 0.468 359 H N 0.410 119.525 119.070 0.076 0.000 3.070 359 H HA 0.219 4.773 4.556 -0.004 0.000 0.313 359 H C 1.153 176.539 175.328 0.096 0.000 0.997 359 H CA 0.977 57.063 56.048 0.064 0.000 1.438 359 H CB 0.506 30.323 29.762 0.092 0.000 1.455 359 H HN 0.293 nan 8.280 nan 0.000 0.575 360 G N 3.835 112.542 108.800 -0.155 0.000 2.179 360 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.260 360 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.260 360 G C 0.177 175.115 174.900 0.064 0.000 0.977 360 G CA 0.090 45.201 45.100 0.018 0.000 0.641 360 G HN 0.572 nan 8.290 nan 0.000 0.533 361 K N 0.879 121.331 120.400 0.087 0.000 2.382 361 K HA 0.343 4.661 4.320 -0.004 0.000 0.275 361 K C 0.493 177.083 176.600 -0.017 0.000 1.009 361 K CA 0.166 56.473 56.287 0.034 0.000 0.970 361 K CB 0.808 33.349 32.500 0.068 0.000 0.934 361 K HN 0.362 nan 8.250 nan 0.000 0.479 362 K N 2.399 122.695 120.400 -0.173 0.000 2.185 362 K HA 0.383 4.700 4.320 -0.004 0.000 0.269 362 K C -0.729 175.713 176.600 -0.262 0.000 0.987 362 K CA -0.416 55.818 56.287 -0.090 0.000 0.865 362 K CB 0.754 33.223 32.500 -0.052 0.000 1.090 362 K HN 0.263 nan 8.250 nan 0.000 0.450 363 F N 0.170 120.192 119.950 0.119 0.000 2.551 363 F HA 0.423 4.947 4.527 -0.004 0.000 0.316 363 F C 0.842 176.739 175.800 0.162 0.000 1.089 363 F CA -0.787 57.308 58.000 0.157 0.000 0.915 363 F CB 2.022 41.105 39.000 0.137 0.000 1.186 363 F HN 0.532 nan 8.300 nan 0.000 0.456 364 G N 1.924 110.950 108.800 0.378 0.000 2.425 364 G HA2 0.714 4.672 3.960 -0.004 0.000 0.302 364 G HA3 0.714 4.672 3.960 -0.004 0.000 0.302 364 G C -1.445 173.802 174.900 0.578 0.000 1.159 364 G CA -0.712 44.655 45.100 0.446 0.000 0.865 364 G HN 0.796 nan 8.290 nan 0.000 0.515 365 L N -0.623 120.965 121.223 0.609 0.000 2.556 365 L HA 0.816 5.154 4.340 -0.004 0.000 0.257 365 L C -1.326 175.724 176.870 0.301 0.000 0.955 365 L CA -1.454 53.583 54.840 0.327 0.000 0.850 365 L CB 1.855 44.010 42.059 0.159 0.000 1.398 365 L HN 0.748 nan 8.230 nan 0.000 0.412 366 Y N 0.089 120.415 120.300 0.043 0.000 2.644 366 Y HA 1.053 5.601 4.550 -0.004 0.000 0.338 366 Y C 0.015 176.027 175.900 0.187 0.000 1.119 366 Y CA -0.291 57.818 58.100 0.014 0.000 1.060 366 Y CB 1.652 39.938 38.460 -0.289 0.000 1.294 366 Y HN 1.135 nan 8.280 nan 0.000 0.472 367 G N 0.386 109.428 108.800 0.403 0.000 2.356 367 G HA2 0.186 4.144 3.960 -0.004 0.000 0.266 367 G HA3 0.186 4.144 3.960 -0.004 0.000 0.266 367 G C -1.952 173.128 174.900 0.301 0.000 1.312 367 G CA -0.852 44.490 45.100 0.404 0.000 0.922 367 G HN 0.645 nan 8.290 nan 0.000 0.480 368 D N 0.852 121.434 120.400 0.303 0.000 2.358 368 D HA 0.419 5.057 4.640 -0.004 0.000 0.244 368 D C -1.184 175.144 176.300 0.046 0.000 1.163 368 D CA -1.310 52.769 54.000 0.132 0.000 0.945 368 D CB 1.386 42.273 40.800 0.144 0.000 1.152 368 D HN -0.030 nan 8.370 nan 0.000 0.451 369 P HA -0.114 nan 4.420 nan 0.000 0.215 369 P C 0.783 178.111 177.300 0.047 0.000 1.157 369 P CA 1.147 63.931 63.100 -0.528 0.000 0.868 369 P CB 0.359 31.518 31.700 -0.901 0.000 0.788 370 D N -1.523 118.983 120.400 0.178 0.000 2.097 370 D HA -0.153 4.485 4.640 -0.004 0.000 0.195 370 D C 1.802 178.294 176.300 0.320 0.000 0.989 370 D CA 1.023 55.213 54.000 0.318 0.000 0.827 370 D CB -0.658 40.307 40.800 0.276 0.000 0.966 370 D HN 0.087 nan 8.370 nan 0.000 0.456 371 F N 2.044 122.111 119.950 0.195 0.000 2.069 371 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 371 F C 2.195 178.115 175.800 0.201 0.000 1.113 371 F CA 1.067 59.193 58.000 0.209 0.000 1.214 371 F CB -0.586 38.535 39.000 0.200 0.000 0.978 371 F HN -0.246 nan 8.300 nan 0.000 0.474 372 V N 1.177 121.103 119.914 0.019 0.000 2.343 372 V HA -0.351 3.767 4.120 -0.004 0.000 0.247 372 V C 2.584 178.720 176.094 0.069 0.000 1.051 372 V CA 2.174 64.444 62.300 -0.051 0.000 1.036 372 V CB -0.710 31.259 31.823 0.243 0.000 0.654 372 V HN 0.588 nan 8.190 nan 0.000 0.451 373 M N 0.425 120.179 119.600 0.256 0.000 2.117 373 M HA -0.103 4.375 4.480 -0.004 0.000 0.262 373 M C 2.055 178.370 176.300 0.025 0.000 1.065 373 M CA 2.382 57.749 55.300 0.111 0.000 1.114 373 M CB -0.616 32.071 32.600 0.144 0.000 1.361 373 M HN 0.364 nan 8.290 nan 0.000 0.408 374 G N 0.716 109.535 108.800 0.031 0.000 2.421 374 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 374 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 374 G C 1.292 176.172 174.900 -0.033 0.000 1.171 374 G CA 1.027 46.124 45.100 -0.005 0.000 0.775 374 G HN 0.460 nan 8.290 nan 0.000 0.543 375 L N 0.864 121.990 121.223 -0.162 0.000 2.156 375 L HA 0.081 4.418 4.340 -0.004 0.000 0.208 375 L C 2.885 179.702 176.870 -0.088 0.000 1.095 375 L CA 2.247 56.995 54.840 -0.153 0.000 0.770 375 L CB -0.862 40.925 42.059 -0.454 0.000 0.914 375 L HN 0.175 nan 8.230 nan 0.000 0.439 376 T N -0.406 114.096 114.554 -0.088 0.000 2.684 376 T HA -0.245 4.103 4.350 -0.004 0.000 0.267 376 T C 1.974 176.664 174.700 -0.018 0.000 1.036 376 T CA 1.702 63.776 62.100 -0.043 0.000 1.148 376 T CB -0.259 68.591 68.868 -0.031 0.000 0.863 376 T HN 0.349 nan 8.240 nan 0.000 0.436 377 R N -0.195 120.306 120.500 0.001 0.000 2.096 377 R HA -0.145 4.193 4.340 -0.004 0.000 0.240 377 R C 2.218 178.577 176.300 0.098 0.000 1.139 377 R CA 1.662 57.783 56.100 0.035 0.000 0.952 377 R CB -0.499 29.819 30.300 0.030 0.000 0.854 377 R HN 0.339 nan 8.270 nan 0.000 0.436 378 F N 1.274 121.178 119.950 -0.077 0.000 2.186 378 F HA -0.076 4.449 4.527 -0.004 0.000 0.299 378 F C 1.821 177.559 175.800 -0.104 0.000 1.090 378 F CA 1.174 59.128 58.000 -0.078 0.000 1.307 378 F CB -0.450 38.506 39.000 -0.073 0.000 1.019 378 F HN 0.011 nan 8.300 nan 0.000 0.489 379 L N -0.494 120.623 121.223 -0.176 0.000 2.079 379 L HA -0.264 4.074 4.340 -0.004 0.000 0.210 379 L C 2.494 179.225 176.870 -0.232 0.000 1.081 379 L CA 1.151 55.811 54.840 -0.301 0.000 0.752 379 L CB -0.801 41.115 42.059 -0.238 0.000 0.896 379 L HN 0.160 nan 8.230 nan 0.000 0.433 380 L N -0.576 120.579 121.223 -0.114 0.000 2.083 380 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 380 L C 2.398 179.177 176.870 -0.153 0.000 1.083 380 L CA 1.298 56.091 54.840 -0.077 0.000 0.752 380 L CB -0.511 41.569 42.059 0.035 0.000 0.899 380 L HN 0.282 nan 8.230 nan 0.000 0.433 381 E N 0.064 120.207 120.200 -0.095 0.000 2.268 381 E HA -0.144 4.204 4.350 -0.004 0.000 0.195 381 E C 2.122 178.609 176.600 -0.189 0.000 0.995 381 E CA 0.702 57.065 56.400 -0.062 0.000 0.836 381 E CB -0.002 29.764 29.700 0.110 0.000 0.763 381 E HN 0.488 nan 8.360 nan 0.000 0.491 382 L N -0.574 120.436 121.223 -0.354 0.000 2.554 382 L HA 0.121 4.459 4.340 -0.004 0.000 0.226 382 L C 1.305 177.959 176.870 -0.361 0.000 1.137 382 L CA 0.379 55.004 54.840 -0.358 0.000 0.863 382 L CB 0.064 41.833 42.059 -0.484 0.000 0.985 382 L HN 0.277 nan 8.230 nan 0.000 0.451 383 G N -0.619 107.789 108.800 -0.653 0.000 2.137 383 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.237 383 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.237 383 G C 0.100 174.484 174.900 -0.859 0.000 1.002 383 G CA -0.050 44.310 45.100 -1.232 0.000 0.702 383 G HN 0.313 nan 8.290 nan 0.000 0.515 384 C N 0.173 119.193 119.300 -0.466 0.000 2.335 384 C HA 0.702 5.159 4.460 -0.004 0.000 0.363 384 C C 0.508 175.508 174.990 0.018 0.000 1.198 384 C CA -0.764 58.191 59.018 -0.105 0.000 2.279 384 C CB 1.434 29.196 27.740 0.036 0.000 2.334 384 C HN 0.518 nan 8.230 nan 0.000 0.559 385 E N 2.461 122.761 120.200 0.166 0.000 2.114 385 E HA 0.224 4.571 4.350 -0.004 0.000 0.266 385 E C -2.498 174.233 176.600 0.218 0.000 0.896 385 E CA -1.364 55.142 56.400 0.176 0.000 0.750 385 E CB 1.235 31.021 29.700 0.144 0.000 1.121 385 E HN 0.425 nan 8.360 nan 0.000 0.413 386 P HA 0.023 nan 4.420 nan 0.000 0.251 386 P C 0.722 178.121 177.300 0.164 0.000 1.718 386 P CA -0.151 63.064 63.100 0.192 0.000 1.119 386 P CB 0.445 32.215 31.700 0.116 0.000 1.762 387 T N -0.170 114.486 114.554 0.169 0.000 2.942 387 T HA 0.053 4.401 4.350 -0.004 0.000 0.265 387 T C 0.761 175.556 174.700 0.157 0.000 1.062 387 T CA 0.597 62.772 62.100 0.125 0.000 1.139 387 T CB -0.095 68.826 68.868 0.087 0.000 0.883 387 T HN 0.101 nan 8.240 nan 0.000 0.468 388 V N 1.879 121.916 119.914 0.205 0.000 2.409 388 V HA 0.524 4.642 4.120 -0.004 0.000 0.290 388 V C -0.791 175.548 176.094 0.408 0.000 1.017 388 V CA -0.965 61.504 62.300 0.282 0.000 0.841 388 V CB 1.419 33.302 31.823 0.100 0.000 1.003 388 V HN 0.388 nan 8.190 nan 0.000 0.426 389 I N 6.230 127.081 120.570 0.467 0.000 2.439 389 I HA 0.546 4.714 4.170 -0.004 0.000 0.285 389 I C -0.759 175.695 176.117 0.562 0.000 1.021 389 I CA -0.378 61.188 61.300 0.442 0.000 1.091 389 I CB 1.904 40.072 38.000 0.278 0.000 1.242 389 I HN 0.449 nan 8.210 nan 0.000 0.439 390 L N 5.422 126.975 121.223 0.551 0.000 2.386 390 L HA 0.689 5.026 4.340 -0.004 0.000 0.271 390 L C -0.728 176.338 176.870 0.325 0.000 0.993 390 L CA -0.079 55.053 54.840 0.486 0.000 0.819 390 L CB 2.044 44.402 42.059 0.497 0.000 1.294 390 L HN 0.555 nan 8.230 nan 0.000 0.414 391 S N 1.925 117.743 115.700 0.196 0.000 2.721 391 S HA 0.236 4.704 4.470 -0.004 0.000 0.264 391 S C 0.421 175.039 174.600 0.030 0.000 1.161 391 S CA -0.518 57.682 58.200 -0.001 0.000 1.113 391 S CB 0.532 63.454 63.200 -0.463 0.000 1.079 391 S HN 0.955 nan 8.310 nan 0.000 0.479 392 H N 3.950 123.016 119.070 -0.007 0.000 2.422 392 H HA -0.067 4.487 4.556 -0.004 0.000 0.298 392 H C 1.475 176.777 175.328 -0.044 0.000 1.098 392 H CA 1.891 57.939 56.048 -0.000 0.000 1.315 392 H CB 0.338 30.110 29.762 0.015 0.000 1.382 392 H HN 0.665 nan 8.280 nan 0.000 0.523 393 N N 0.396 119.090 118.700 -0.009 0.000 2.235 393 N HA 0.121 4.859 4.740 -0.004 0.000 0.209 393 N C -0.134 175.259 175.510 -0.194 0.000 1.122 393 N CA 0.321 53.297 53.050 -0.123 0.000 0.845 393 N CB 0.254 38.646 38.487 -0.158 0.000 1.004 393 N HN 0.200 nan 8.380 nan 0.000 0.499 394 A N 0.942 123.588 122.820 -0.290 0.000 2.257 394 A HA 0.532 4.850 4.320 -0.004 0.000 0.289 394 A C 0.309 177.807 177.584 -0.144 0.000 1.095 394 A CA -0.537 51.221 52.037 -0.465 0.000 0.836 394 A CB 0.324 18.677 19.000 -1.079 0.000 1.111 394 A HN 0.548 nan 8.150 nan 0.000 0.497 395 N N -0.761 117.914 118.700 -0.042 0.000 2.619 395 N HA 0.308 5.046 4.740 -0.004 0.000 0.294 395 N C 0.081 175.679 175.510 0.148 0.000 1.279 395 N CA -0.691 52.407 53.050 0.080 0.000 0.867 395 N CB 0.689 39.239 38.487 0.105 0.000 1.329 395 N HN 0.481 nan 8.380 nan 0.000 0.557 396 K N -0.585 119.892 120.400 0.128 0.000 2.147 396 K HA -0.058 4.259 4.320 -0.004 0.000 0.205 396 K C 1.963 178.636 176.600 0.121 0.000 1.049 396 K CA 1.011 57.367 56.287 0.114 0.000 0.936 396 K CB 0.002 32.555 32.500 0.088 0.000 0.722 396 K HN 0.314 nan 8.250 nan 0.000 0.446 397 R N -0.227 120.377 120.500 0.173 0.000 2.075 397 R HA -0.141 4.197 4.340 -0.004 0.000 0.232 397 R C 1.616 178.003 176.300 0.144 0.000 1.126 397 R CA 1.581 57.824 56.100 0.238 0.000 0.963 397 R CB -1.136 29.397 30.300 0.389 0.000 0.858 397 R HN 0.611 nan 8.270 nan 0.000 0.435 398 W N 1.727 122.816 121.300 -0.352 0.000 2.358 398 W HA -0.210 4.448 4.660 -0.004 0.000 0.303 398 W C 2.461 178.704 176.519 -0.460 0.000 1.208 398 W CA 1.706 58.461 57.345 -0.984 0.000 1.274 398 W CB -0.361 28.508 29.460 -0.985 0.000 1.138 398 W HN 0.318 nan 8.180 nan 0.000 0.515 399 Q N 0.736 120.537 119.800 0.002 0.000 2.170 399 Q HA -0.274 4.064 4.340 -0.004 0.000 0.203 399 Q C 2.282 178.159 176.000 -0.206 0.000 0.976 399 Q CA 2.042 57.778 55.803 -0.111 0.000 0.858 399 Q CB -0.309 28.485 28.738 0.092 0.000 0.907 399 Q HN 0.359 nan 8.270 nan 0.000 0.433 400 K N -0.370 119.961 120.400 -0.114 0.000 2.025 400 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 400 K C 1.969 178.494 176.600 -0.125 0.000 1.049 400 K CA 1.135 57.374 56.287 -0.080 0.000 0.933 400 K CB -0.243 32.257 32.500 -0.000 0.000 0.714 400 K HN 0.249 nan 8.250 nan 0.000 0.438 401 A N 1.162 123.897 122.820 -0.141 0.000 1.933 401 A HA -0.169 4.148 4.320 -0.004 0.000 0.218 401 A C 2.129 179.545 177.584 -0.280 0.000 1.175 401 A CA 1.520 53.480 52.037 -0.128 0.000 0.628 401 A CB -0.426 18.605 19.000 0.052 0.000 0.814 401 A HN 0.303 nan 8.150 nan 0.000 0.444 402 M N 0.013 119.287 119.600 -0.543 0.000 2.086 402 M HA -0.110 4.368 4.480 -0.004 0.000 0.261 402 M C 1.671 177.788 176.300 -0.306 0.000 1.067 402 M CA 1.254 56.224 55.300 -0.550 0.000 1.116 402 M CB -1.530 30.527 32.600 -0.905 0.000 1.348 402 M HN 0.411 nan 8.290 nan 0.000 0.407 403 N N 0.520 119.069 118.700 -0.251 0.000 2.223 403 N HA -0.152 4.586 4.740 -0.004 0.000 0.185 403 N C 1.671 177.112 175.510 -0.115 0.000 1.016 403 N CA 0.986 53.941 53.050 -0.158 0.000 0.863 403 N CB -0.275 38.133 38.487 -0.132 0.000 0.983 403 N HN 0.442 nan 8.380 nan 0.000 0.429 404 K N 0.986 121.320 120.400 -0.109 0.000 2.002 404 K HA -0.082 4.235 4.320 -0.004 0.000 0.209 404 K C 2.151 178.713 176.600 -0.064 0.000 1.048 404 K CA 0.985 57.230 56.287 -0.069 0.000 0.930 404 K CB -0.115 32.355 32.500 -0.050 0.000 0.714 404 K HN 0.053 nan 8.250 nan 0.000 0.438 405 M N 0.926 120.477 119.600 -0.082 0.000 2.080 405 M HA -0.206 4.272 4.480 -0.004 0.000 0.260 405 M C 1.838 178.108 176.300 -0.051 0.000 1.068 405 M CA 1.591 56.853 55.300 -0.063 0.000 1.109 405 M CB -0.083 32.465 32.600 -0.086 0.000 1.342 405 M HN 0.198 nan 8.290 nan 0.000 0.405 406 L N -0.053 121.129 121.223 -0.069 0.000 2.017 406 L HA -0.241 4.096 4.340 -0.004 0.000 0.208 406 L C 2.077 178.925 176.870 -0.037 0.000 1.073 406 L CA 1.236 56.048 54.840 -0.047 0.000 0.745 406 L CB -0.998 41.023 42.059 -0.063 0.000 0.894 406 L HN 0.292 nan 8.230 nan 0.000 0.432 407 D N 0.190 120.561 120.400 -0.048 0.000 2.178 407 D HA -0.146 4.492 4.640 -0.004 0.000 0.201 407 D C 2.135 178.415 176.300 -0.034 0.000 0.980 407 D CA 1.441 55.415 54.000 -0.042 0.000 0.842 407 D CB 0.051 40.824 40.800 -0.045 0.000 0.948 407 D HN 0.331 nan 8.370 nan 0.000 0.472 408 A N -0.059 122.745 122.820 -0.028 0.000 2.119 408 A HA 0.018 4.336 4.320 -0.004 0.000 0.216 408 A C 1.415 178.991 177.584 -0.013 0.000 1.152 408 A CA 0.331 52.357 52.037 -0.019 0.000 0.708 408 A CB 0.076 19.068 19.000 -0.013 0.000 0.805 408 A HN 0.153 nan 8.150 nan 0.000 0.460 409 S N -0.754 114.941 115.700 -0.007 0.000 2.525 409 S HA 0.478 4.946 4.470 -0.004 0.000 0.290 409 S C -1.801 172.772 174.600 -0.045 0.000 1.152 409 S CA -1.528 56.680 58.200 0.014 0.000 1.072 409 S CB 1.176 64.416 63.200 0.066 0.000 1.027 409 S HN 0.064 nan 8.310 nan 0.000 0.500 410 P HA -0.033 nan 4.420 nan 0.000 0.219 410 P C -0.063 176.935 177.300 -0.503 0.000 1.146 410 P CA 1.197 64.093 63.100 -0.340 0.000 0.808 410 P CB -0.043 31.373 31.700 -0.473 0.000 0.779 411 Y N -1.818 118.470 120.300 -0.021 0.000 2.468 411 Y HA 0.383 4.931 4.550 -0.004 0.000 0.268 411 Y C 2.138 178.026 175.900 -0.020 0.000 1.177 411 Y CA 0.170 58.251 58.100 -0.031 0.000 1.265 411 Y CB -0.361 38.069 38.460 -0.049 0.000 1.103 411 Y HN -0.075 nan 8.280 nan 0.000 0.522 412 G N -0.596 108.235 108.800 0.051 0.000 3.393 412 G HA2 0.064 4.022 3.960 -0.004 0.000 0.255 412 G HA3 0.064 4.022 3.960 -0.004 0.000 0.255 412 G C 1.365 176.263 174.900 -0.004 0.000 1.097 412 G CA -0.261 44.857 45.100 0.030 0.000 0.780 412 G HN 0.244 nan 8.290 nan 0.000 0.540 413 R N 0.295 120.783 120.500 -0.020 0.000 2.189 413 R HA 0.038 4.376 4.340 -0.004 0.000 0.218 413 R C 0.403 176.692 176.300 -0.018 0.000 1.074 413 R CA 0.938 57.019 56.100 -0.031 0.000 0.991 413 R CB 0.246 30.517 30.300 -0.048 0.000 0.883 413 R HN 0.106 nan 8.270 nan 0.000 0.457 414 D N -0.001 120.399 120.400 -0.000 0.000 2.559 414 D HA 0.140 4.778 4.640 -0.004 0.000 0.234 414 D C -0.650 175.661 176.300 0.019 0.000 1.226 414 D CA 0.180 54.183 54.000 0.006 0.000 0.830 414 D CB 0.904 41.713 40.800 0.016 0.000 1.028 414 D HN -0.059 nan 8.370 nan 0.000 0.492 415 S N 0.601 116.307 115.700 0.011 0.000 2.508 415 S HA 0.356 4.823 4.470 -0.004 0.000 0.284 415 S C 0.152 174.744 174.600 -0.013 0.000 1.192 415 S CA -0.575 57.640 58.200 0.025 0.000 1.070 415 S CB 2.120 65.333 63.200 0.022 0.000 1.004 415 S HN 0.070 nan 8.310 nan 0.000 0.493 416 E N 1.393 121.598 120.200 0.009 0.000 2.210 416 E HA 0.521 4.869 4.350 -0.004 0.000 0.266 416 E C -1.341 175.158 176.600 -0.167 0.000 0.883 416 E CA -0.720 55.604 56.400 -0.127 0.000 0.761 416 E CB 1.964 31.625 29.700 -0.065 0.000 1.156 416 E HN 0.262 nan 8.360 nan 0.000 0.412 417 V N 3.733 123.429 119.914 -0.363 0.000 2.495 417 V HA 0.443 4.561 4.120 -0.004 0.000 0.298 417 V C -0.969 174.899 176.094 -0.378 0.000 1.031 417 V CA -0.681 61.520 62.300 -0.166 0.000 0.871 417 V CB 0.659 32.421 31.823 -0.101 0.000 0.988 417 V HN 0.536 nan 8.190 nan 0.000 0.432 418 F N 5.375 125.448 119.950 0.204 0.000 2.507 418 F HA 0.733 5.257 4.527 -0.004 0.000 0.325 418 F C 0.138 176.051 175.800 0.189 0.000 1.116 418 F CA -0.714 57.395 58.000 0.183 0.000 0.930 418 F CB 1.741 40.863 39.000 0.203 0.000 1.146 418 F HN 0.428 nan 8.300 nan 0.000 0.447 419 I N -0.198 120.541 120.570 0.280 0.000 2.740 419 I HA 0.564 4.732 4.170 -0.004 0.000 0.303 419 I C -0.131 176.076 176.117 0.151 0.000 1.044 419 I CA -1.010 60.406 61.300 0.192 0.000 1.064 419 I CB 1.970 40.067 38.000 0.162 0.000 1.249 419 I HN 0.628 nan 8.210 nan 0.000 0.433 420 N N 1.846 120.637 118.700 0.152 0.000 2.735 420 N HA -0.150 4.588 4.740 -0.004 0.000 0.248 420 N C -0.960 174.586 175.510 0.061 0.000 1.083 420 N CA 0.707 53.868 53.050 0.186 0.000 0.703 420 N CB -1.327 37.240 38.487 0.134 0.000 1.005 420 N HN 0.711 nan 8.380 nan 0.000 0.550 421 C N -0.018 119.251 119.300 -0.052 0.000 2.707 421 C HA 0.614 5.072 4.460 -0.004 0.000 0.313 421 C C 0.530 175.322 174.990 -0.330 0.000 1.209 421 C CA -0.745 58.158 59.018 -0.192 0.000 1.635 421 C CB 1.890 29.482 27.740 -0.247 0.000 2.206 421 C HN 0.532 nan 8.230 nan 0.000 0.485 422 D N 0.137 120.481 120.400 -0.093 0.000 2.666 422 D HA 0.402 5.040 4.640 -0.004 0.000 0.252 422 D C 0.505 176.733 176.300 -0.120 0.000 1.143 422 D CA -0.762 53.024 54.000 -0.358 0.000 1.096 422 D CB 0.219 40.803 40.800 -0.359 0.000 1.260 422 D HN 0.332 nan 8.370 nan 0.000 0.633 423 L N -0.898 120.249 121.223 -0.128 0.000 2.478 423 L HA 0.087 4.425 4.340 -0.004 0.000 0.223 423 L C 1.730 178.651 176.870 0.084 0.000 1.140 423 L CA 0.134 54.928 54.840 -0.076 0.000 0.842 423 L CB -0.199 41.756 42.059 -0.174 0.000 0.953 423 L HN 0.450 nan 8.230 nan 0.000 0.452 424 W N 0.827 122.038 121.300 -0.148 0.000 2.436 424 W HA -0.128 4.530 4.660 -0.004 0.000 0.284 424 W C 2.153 178.574 176.519 -0.163 0.000 1.225 424 W CA 1.233 58.490 57.345 -0.145 0.000 1.271 424 W CB -0.037 29.289 29.460 -0.223 0.000 1.114 424 W HN 0.317 nan 8.180 nan 0.000 0.559 425 H N -1.319 117.677 119.070 -0.123 0.000 2.326 425 H HA -0.199 4.354 4.556 -0.004 0.000 0.301 425 H C 1.992 177.257 175.328 -0.104 0.000 1.081 425 H CA 2.295 58.162 56.048 -0.301 0.000 1.334 425 H CB -0.806 28.636 29.762 -0.534 0.000 1.385 425 H HN 0.002 nan 8.280 nan 0.000 0.504 426 F N 1.609 121.515 119.950 -0.074 0.000 2.161 426 F HA -0.194 4.331 4.527 -0.004 0.000 0.300 426 F C 2.694 178.426 175.800 -0.112 0.000 1.089 426 F CA 1.349 59.292 58.000 -0.094 0.000 1.282 426 F CB -0.086 38.845 39.000 -0.114 0.000 1.010 426 F HN -0.068 nan 8.300 nan 0.000 0.485 427 R N -0.299 120.180 120.500 -0.036 0.000 2.083 427 R HA -0.170 4.168 4.340 -0.004 0.000 0.237 427 R C 2.354 178.545 176.300 -0.181 0.000 1.137 427 R CA 1.908 57.895 56.100 -0.189 0.000 0.951 427 R CB -0.656 29.426 30.300 -0.363 0.000 0.851 427 R HN 0.239 nan 8.270 nan 0.000 0.434 428 S N 0.917 116.528 115.700 -0.148 0.000 2.370 428 S HA -0.105 4.363 4.470 -0.004 0.000 0.226 428 S C 1.880 176.460 174.600 -0.034 0.000 1.033 428 S CA 1.352 59.551 58.200 -0.001 0.000 1.011 428 S CB -0.183 63.055 63.200 0.063 0.000 0.852 428 S HN 0.303 nan 8.310 nan 0.000 0.457 429 L N 0.753 121.889 121.223 -0.145 0.000 2.131 429 L HA -0.114 4.224 4.340 -0.004 0.000 0.210 429 L C 2.444 179.138 176.870 -0.293 0.000 1.092 429 L CA 0.772 55.460 54.840 -0.253 0.000 0.759 429 L CB -0.513 41.300 42.059 -0.409 0.000 0.903 429 L HN 0.329 nan 8.230 nan 0.000 0.435 430 M N -1.224 118.136 119.600 -0.400 0.000 2.229 430 M HA -0.143 4.334 4.480 -0.004 0.000 0.264 430 M C 2.235 178.345 176.300 -0.317 0.000 1.063 430 M CA 1.692 56.755 55.300 -0.396 0.000 1.114 430 M CB -0.996 31.337 32.600 -0.444 0.000 1.387 430 M HN 0.123 nan 8.290 nan 0.000 0.420 431 F N 0.688 120.537 119.950 -0.168 0.000 2.163 431 F HA -0.124 4.400 4.527 -0.004 0.000 0.297 431 F C 2.795 178.518 175.800 -0.129 0.000 1.094 431 F CA 1.846 59.755 58.000 -0.152 0.000 1.290 431 F CB -1.229 37.639 39.000 -0.219 0.000 1.017 431 F HN 0.278 nan 8.300 nan 0.000 0.483 432 T N -2.481 112.101 114.554 0.047 0.000 2.937 432 T HA 0.008 4.356 4.350 -0.004 0.000 0.260 432 T C 1.959 176.647 174.700 -0.021 0.000 1.051 432 T CA 0.519 62.617 62.100 -0.004 0.000 1.141 432 T CB -0.033 68.813 68.868 -0.037 0.000 0.879 432 T HN -0.016 nan 8.240 nan 0.000 0.459 433 R N 0.772 121.240 120.500 -0.053 0.000 2.223 433 R HA 0.240 4.578 4.340 -0.004 0.000 0.198 433 R C 0.487 176.761 176.300 -0.043 0.000 0.984 433 R CA 0.041 56.114 56.100 -0.045 0.000 1.018 433 R CB -0.589 29.677 30.300 -0.057 0.000 0.945 433 R HN 0.480 nan 8.270 nan 0.000 0.479 434 Q N 1.424 121.187 119.800 -0.061 0.000 2.423 434 Q HA -0.138 4.199 4.340 -0.004 0.000 0.368 434 Q C -1.995 173.957 176.000 -0.080 0.000 1.371 434 Q CA 0.514 56.280 55.803 -0.062 0.000 1.106 434 Q CB -1.137 27.604 28.738 0.005 0.000 1.263 434 Q HN 0.309 nan 8.270 nan 0.000 0.325 435 P HA 0.063 nan 4.420 nan 0.000 0.273 435 P C 0.563 177.748 177.300 -0.193 0.000 1.250 435 P CA -0.299 62.739 63.100 -0.104 0.000 0.793 435 P CB 0.675 32.348 31.700 -0.045 0.000 1.011 436 D N -0.679 119.559 120.400 -0.270 0.000 2.117 436 D HA -0.001 4.636 4.640 -0.004 0.000 0.198 436 D C 0.370 176.176 176.300 -0.824 0.000 0.982 436 D CA 1.669 55.382 54.000 -0.479 0.000 0.828 436 D CB -0.079 40.514 40.800 -0.346 0.000 0.967 436 D HN 0.319 nan 8.370 nan 0.000 0.464 437 F N -0.867 118.932 119.950 -0.252 0.000 2.643 437 F HA 0.391 4.915 4.527 -0.004 0.000 0.314 437 F C -0.229 175.635 175.800 0.106 0.000 1.096 437 F CA -1.241 56.716 58.000 -0.071 0.000 0.953 437 F CB 1.465 40.454 39.000 -0.019 0.000 1.345 437 F HN -0.345 nan 8.300 nan 0.000 0.468 438 M N 2.029 121.866 119.600 0.395 0.000 2.393 438 M HA 0.709 5.187 4.480 -0.004 0.000 0.316 438 M C -1.716 174.808 176.300 0.373 0.000 1.087 438 M CA -0.583 54.977 55.300 0.434 0.000 0.937 438 M CB 2.410 35.306 32.600 0.494 0.000 1.668 438 M HN 0.448 nan 8.290 nan 0.000 0.438 439 I N 2.589 123.346 120.570 0.311 0.000 2.321 439 I HA 0.814 4.982 4.170 -0.004 0.000 0.291 439 I C 0.379 176.433 176.117 -0.105 0.000 0.998 439 I CA -0.126 61.257 61.300 0.137 0.000 1.227 439 I CB 1.541 39.614 38.000 0.122 0.000 1.368 439 I HN 1.024 nan 8.210 nan 0.000 0.466 440 G N 4.566 113.251 108.800 -0.192 0.000 2.650 440 G HA2 0.351 4.309 3.960 -0.004 0.000 0.310 440 G HA3 0.351 4.309 3.960 -0.004 0.000 0.310 440 G C -1.533 173.198 174.900 -0.282 0.000 1.270 440 G CA -0.624 44.083 45.100 -0.655 0.000 0.810 440 G HN 0.578 nan 8.290 nan 0.000 0.493 441 N N -1.444 117.132 118.700 -0.208 0.000 2.776 441 N HA 0.394 5.131 4.740 -0.004 0.000 0.319 441 N C 1.141 176.570 175.510 -0.136 0.000 1.316 441 N CA 0.153 53.109 53.050 -0.157 0.000 0.890 441 N CB 0.583 38.952 38.487 -0.197 0.000 1.165 441 N HN 0.229 nan 8.380 nan 0.000 0.596 442 S N -1.365 114.132 115.700 -0.338 0.000 2.419 442 S HA -0.096 4.372 4.470 -0.004 0.000 0.233 442 S C 1.224 175.670 174.600 -0.258 0.000 1.016 442 S CA 0.835 58.844 58.200 -0.319 0.000 0.974 442 S CB -0.755 62.208 63.200 -0.396 0.000 0.786 442 S HN 0.486 nan 8.310 nan 0.000 0.492 443 Y N 1.611 121.905 120.300 -0.010 0.000 2.403 443 Y HA -0.014 4.534 4.550 -0.004 0.000 0.291 443 Y C 2.544 178.512 175.900 0.113 0.000 1.143 443 Y CA 0.287 58.453 58.100 0.109 0.000 1.257 443 Y CB -1.180 37.378 38.460 0.163 0.000 0.984 443 Y HN 0.327 nan 8.280 nan 0.000 0.550 444 G N 0.675 109.633 108.800 0.264 0.000 2.509 444 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 444 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 444 G C 1.715 176.678 174.900 0.105 0.000 1.124 444 G CA 0.848 46.102 45.100 0.256 0.000 0.776 444 G HN 0.540 nan 8.290 nan 0.000 0.547 445 K N -0.333 120.010 120.400 -0.094 0.000 2.152 445 K HA -0.076 4.242 4.320 -0.004 0.000 0.206 445 K C 1.853 178.375 176.600 -0.129 0.000 1.048 445 K CA 1.185 57.355 56.287 -0.194 0.000 0.933 445 K CB -0.507 31.769 32.500 -0.373 0.000 0.721 445 K HN 0.245 nan 8.250 nan 0.000 0.447 446 F N 1.783 121.819 119.950 0.142 0.000 2.234 446 F HA 0.060 4.585 4.527 -0.004 0.000 0.299 446 F C 2.150 178.029 175.800 0.132 0.000 1.087 446 F CA 0.451 58.537 58.000 0.142 0.000 1.340 446 F CB -0.339 38.767 39.000 0.177 0.000 1.031 446 F HN -0.080 nan 8.300 nan 0.000 0.500 447 I N -0.526 120.207 120.570 0.271 0.000 2.353 447 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 447 I C 2.535 178.693 176.117 0.069 0.000 1.119 447 I CA 1.016 62.407 61.300 0.151 0.000 1.417 447 I CB -0.533 37.569 38.000 0.170 0.000 1.078 447 I HN 0.168 nan 8.210 nan 0.000 0.421 448 Q N 1.363 121.214 119.800 0.084 0.000 2.030 448 Q HA -0.273 4.064 4.340 -0.004 0.000 0.204 448 Q C 2.514 178.549 176.000 0.059 0.000 0.986 448 Q CA 1.674 57.504 55.803 0.046 0.000 0.843 448 Q CB -0.152 28.616 28.738 0.048 0.000 0.904 448 Q HN 0.252 nan 8.270 nan 0.000 0.420 449 R N 0.452 121.010 120.500 0.096 0.000 2.096 449 R HA -0.189 4.149 4.340 -0.004 0.000 0.240 449 R C 1.426 177.820 176.300 0.157 0.000 1.139 449 R CA 2.181 58.351 56.100 0.118 0.000 0.952 449 R CB -0.578 29.818 30.300 0.159 0.000 0.854 449 R HN 0.418 nan 8.270 nan 0.000 0.436 450 D N -0.341 120.183 120.400 0.207 0.000 2.123 450 D HA -0.132 4.506 4.640 -0.004 0.000 0.196 450 D C 1.884 178.416 176.300 0.387 0.000 0.992 450 D CA 2.235 56.441 54.000 0.344 0.000 0.833 450 D CB -0.461 40.557 40.800 0.363 0.000 0.954 450 D HN 0.504 nan 8.370 nan 0.000 0.455 451 T N -0.669 113.919 114.554 0.056 0.000 2.867 451 T HA -0.122 4.226 4.350 -0.004 0.000 0.268 451 T C 1.978 176.801 174.700 0.204 0.000 1.057 451 T CA 0.568 62.647 62.100 -0.035 0.000 1.136 451 T CB -0.438 68.249 68.868 -0.300 0.000 0.874 451 T HN 0.069 nan 8.240 nan 0.000 0.466 452 L N 1.584 122.896 121.223 0.148 0.000 2.201 452 L HA 0.369 4.707 4.340 -0.004 0.000 0.212 452 L C 2.663 179.640 176.870 0.178 0.000 1.105 452 L CA 1.421 56.346 54.840 0.141 0.000 0.775 452 L CB -1.080 41.026 42.059 0.079 0.000 0.913 452 L HN 0.347 nan 8.230 nan 0.000 0.440 453 A N -0.749 122.192 122.820 0.201 0.000 2.066 453 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 453 A C 2.406 180.145 177.584 0.257 0.000 1.157 453 A CA 1.435 53.542 52.037 0.117 0.000 0.670 453 A CB -0.530 18.417 19.000 -0.089 0.000 0.804 453 A HN 0.503 nan 8.150 nan 0.000 0.453 454 K N -0.868 119.812 120.400 0.467 0.000 2.097 454 K HA 0.130 4.447 4.320 -0.004 0.000 0.205 454 K C 0.700 177.520 176.600 0.367 0.000 1.050 454 K CA 1.110 57.629 56.287 0.388 0.000 0.938 454 K CB -0.131 32.510 32.500 0.235 0.000 0.718 454 K HN 0.542 nan 8.250 nan 0.000 0.442 455 G N -0.628 108.438 108.800 0.442 0.000 2.340 455 G HA2 0.035 3.993 3.960 -0.004 0.000 0.300 455 G HA3 0.035 3.993 3.960 -0.004 0.000 0.300 455 G C -0.777 174.259 174.900 0.228 0.000 1.488 455 G CA -0.679 44.651 45.100 0.384 0.000 0.878 455 G HN -0.026 nan 8.290 nan 0.000 0.618 456 K N -0.008 120.438 120.400 0.078 0.000 2.147 456 K HA -0.012 4.306 4.320 -0.004 0.000 0.205 456 K C 2.629 179.161 176.600 -0.114 0.000 1.049 456 K CA 1.594 57.876 56.287 -0.007 0.000 0.936 456 K CB -0.036 32.450 32.500 -0.024 0.000 0.722 456 K HN 0.548 nan 8.250 nan 0.000 0.446 457 A N 0.166 122.815 122.820 -0.285 0.000 2.119 457 A HA -0.061 4.257 4.320 -0.004 0.000 0.217 457 A C 1.317 178.503 177.584 -0.663 0.000 1.153 457 A CA 0.997 52.708 52.037 -0.544 0.000 0.692 457 A CB -0.304 18.197 19.000 -0.832 0.000 0.799 457 A HN 0.208 nan 8.150 nan 0.000 0.458 458 F N -0.219 119.730 119.950 -0.001 0.000 2.721 458 F HA 0.238 4.763 4.527 -0.004 0.000 0.301 458 F C 0.861 176.626 175.800 -0.059 0.000 1.096 458 F CA -0.497 57.500 58.000 -0.005 0.000 1.308 458 F CB 0.042 39.091 39.000 0.081 0.000 1.086 458 F HN 0.206 nan 8.300 nan 0.000 0.587 459 E N 1.765 121.986 120.200 0.036 0.000 2.415 459 E HA 0.154 4.502 4.350 -0.004 0.000 0.263 459 E C -0.792 175.744 176.600 -0.106 0.000 0.995 459 E CA -0.052 56.337 56.400 -0.018 0.000 0.915 459 E CB 0.786 30.473 29.700 -0.023 0.000 0.951 459 E HN -0.083 nan 8.360 nan 0.000 0.449 460 V N 7.862 127.709 119.914 -0.112 0.000 2.293 460 V HA 0.254 4.372 4.120 -0.004 0.000 0.275 460 V C -2.207 173.846 176.094 -0.068 0.000 1.021 460 V CA -1.887 60.324 62.300 -0.147 0.000 0.815 460 V CB 0.963 32.709 31.823 -0.128 0.000 1.025 460 V HN 0.723 nan 8.190 nan 0.000 0.448 461 P HA 0.147 nan 4.420 nan 0.000 0.271 461 P C -0.478 176.950 177.300 0.212 0.000 1.216 461 P CA -0.335 62.817 63.100 0.086 0.000 0.776 461 P CB 0.700 32.499 31.700 0.165 0.000 0.881 462 L N 4.626 125.952 121.223 0.173 0.000 2.305 462 L HA 0.359 4.697 4.340 -0.004 0.000 0.281 462 L C -0.645 176.329 176.870 0.173 0.000 1.085 462 L CA 0.050 54.997 54.840 0.179 0.000 0.813 462 L CB -0.037 42.087 42.059 0.109 0.000 1.157 462 L HN 0.250 nan 8.230 nan 0.000 0.436 463 I N 5.579 126.256 120.570 0.179 0.000 2.330 463 I HA 0.373 4.540 4.170 -0.004 0.000 0.289 463 I C 0.001 176.163 176.117 0.075 0.000 1.001 463 I CA -0.616 60.753 61.300 0.116 0.000 1.193 463 I CB 0.989 39.063 38.000 0.124 0.000 1.345 463 I HN 0.538 nan 8.210 nan 0.000 0.461 464 R N 7.266 127.794 120.500 0.047 0.000 2.248 464 R HA 0.575 4.913 4.340 -0.004 0.000 0.337 464 R C -1.174 175.168 176.300 0.069 0.000 1.085 464 R CA -0.124 55.991 56.100 0.026 0.000 0.934 464 R CB 0.368 30.669 30.300 0.001 0.000 1.034 464 R HN 0.516 nan 8.270 nan 0.000 0.465 465 L N 2.620 123.891 121.223 0.080 0.000 2.541 465 L HA 0.620 4.958 4.340 -0.004 0.000 0.266 465 L C 0.297 177.186 176.870 0.032 0.000 0.966 465 L CA -0.510 54.430 54.840 0.167 0.000 0.871 465 L CB 2.129 44.340 42.059 0.253 0.000 1.232 465 L HN 0.893 nan 8.230 nan 0.000 0.408 466 G N 2.310 111.082 108.800 -0.047 0.000 2.291 466 G HA2 0.190 4.148 3.960 -0.004 0.000 0.249 466 G HA3 0.190 4.148 3.960 -0.004 0.000 0.249 466 G C -2.216 172.563 174.900 -0.202 0.000 1.340 466 G CA -0.461 44.443 45.100 -0.327 0.000 1.017 466 G HN 0.396 nan 8.290 nan 0.000 0.470 467 F N 1.811 121.544 119.950 -0.361 0.000 2.615 467 F HA 0.723 5.248 4.527 -0.004 0.000 0.312 467 F C -2.487 173.080 175.800 -0.388 0.000 1.119 467 F CA -1.598 56.123 58.000 -0.464 0.000 0.979 467 F CB 2.569 41.307 39.000 -0.437 0.000 1.266 467 F HN 0.495 nan 8.300 nan 0.000 0.444 468 P HA 0.428 nan 4.420 nan 0.000 0.284 468 P C -1.419 175.235 177.300 -1.077 0.000 1.258 468 P CA -0.425 61.524 63.100 -1.919 0.000 0.824 468 P CB 2.153 32.102 31.700 -2.919 0.000 1.038 469 L N 2.688 123.622 121.223 -0.482 0.000 2.324 469 L HA 0.338 4.675 4.340 -0.004 0.000 0.274 469 L C 0.269 177.010 176.870 -0.216 0.000 1.012 469 L CA -0.421 54.223 54.840 -0.326 0.000 0.859 469 L CB 0.521 42.485 42.059 -0.159 0.000 1.224 469 L HN 0.261 nan 8.230 nan 0.000 0.429 470 F N 0.560 120.356 119.950 -0.257 0.000 2.720 470 F HA 0.080 4.605 4.527 -0.004 0.000 0.301 470 F C 1.517 177.233 175.800 -0.140 0.000 1.103 470 F CA -0.350 57.510 58.000 -0.232 0.000 1.291 470 F CB 0.215 39.044 39.000 -0.284 0.000 1.086 470 F HN 0.532 nan 8.300 nan 0.000 0.592 471 D N -1.257 119.174 120.400 0.051 0.000 2.479 471 D HA 0.145 4.782 4.640 -0.004 0.000 0.218 471 D C 0.520 176.829 176.300 0.014 0.000 1.177 471 D CA 0.164 54.178 54.000 0.023 0.000 0.830 471 D CB 0.437 41.217 40.800 -0.034 0.000 1.014 471 D HN -0.096 nan 8.370 nan 0.000 0.503 472 R N -0.215 120.307 120.500 0.037 0.000 2.836 472 R HA 0.440 4.778 4.340 -0.004 0.000 0.269 472 R C -0.728 175.654 176.300 0.138 0.000 1.010 472 R CA -0.559 55.564 56.100 0.039 0.000 0.930 472 R CB 1.149 31.451 30.300 0.004 0.000 1.218 472 R HN 0.209 nan 8.270 nan 0.000 0.473 473 H N 1.154 120.146 119.070 -0.130 0.000 2.472 473 H HA 0.265 4.819 4.556 -0.004 0.000 0.338 473 H C -0.133 175.050 175.328 -0.241 0.000 1.133 473 H CA -0.579 55.284 56.048 -0.308 0.000 1.216 473 H CB 1.169 30.690 29.762 -0.402 0.000 1.497 473 H HN 0.621 nan 8.280 nan 0.000 0.500 474 H N 1.132 120.293 119.070 0.152 0.000 3.080 474 H HA -0.172 4.382 4.556 -0.004 0.000 0.254 474 H C 1.217 176.459 175.328 -0.144 0.000 1.179 474 H CA 0.685 56.714 56.048 -0.033 0.000 1.144 474 H CB -1.451 28.307 29.762 -0.007 0.000 1.261 474 H HN 0.648 nan 8.280 nan 0.000 0.333 475 L N 0.811 122.040 121.223 0.010 0.000 2.201 475 L HA -0.124 4.214 4.340 -0.004 0.000 0.212 475 L C 2.826 179.732 176.870 0.059 0.000 1.105 475 L CA 1.539 56.407 54.840 0.047 0.000 0.775 475 L CB -0.543 41.560 42.059 0.073 0.000 0.913 475 L HN 0.496 nan 8.230 nan 0.000 0.440 476 H N 0.570 119.598 119.070 -0.070 0.000 2.518 476 H HA -0.117 4.437 4.556 -0.004 0.000 0.292 476 H C 1.655 177.099 175.328 0.193 0.000 1.068 476 H CA 0.794 56.812 56.048 -0.051 0.000 1.275 476 H CB -0.301 29.303 29.762 -0.264 0.000 1.375 476 H HN 0.390 nan 8.280 nan 0.000 0.563 477 R N 0.674 120.952 120.500 -0.370 0.000 2.275 477 R HA 0.079 4.417 4.340 -0.004 0.000 0.199 477 R C 0.711 177.025 176.300 0.022 0.000 0.989 477 R CA -0.045 55.969 56.100 -0.144 0.000 1.016 477 R CB 0.265 30.448 30.300 -0.194 0.000 0.918 477 R HN 0.501 nan 8.270 nan 0.000 0.473 478 Q N 0.451 120.307 119.800 0.093 0.000 2.584 478 Q HA 0.086 4.424 4.340 -0.004 0.000 0.218 478 Q C -0.352 175.608 176.000 -0.066 0.000 1.079 478 Q CA 0.511 56.322 55.803 0.013 0.000 1.008 478 Q CB 0.777 29.493 28.738 -0.036 0.000 1.267 478 Q HN -0.072 nan 8.270 nan 0.000 0.586 479 T N 0.141 114.595 114.554 -0.167 0.000 2.829 479 T HA 0.304 4.652 4.350 -0.004 0.000 0.280 479 T C 0.465 174.980 174.700 -0.309 0.000 0.999 479 T CA -0.541 61.430 62.100 -0.216 0.000 0.983 479 T CB 1.393 70.201 68.868 -0.101 0.000 0.968 479 T HN 0.792 nan 8.240 nan 0.000 0.446 480 T N -2.058 112.270 114.554 -0.378 0.000 3.004 480 T HA 0.233 4.581 4.350 -0.004 0.000 0.266 480 T C -0.019 174.734 174.700 0.089 0.000 0.986 480 T CA -0.364 61.604 62.100 -0.221 0.000 0.902 480 T CB 0.205 68.898 68.868 -0.292 0.000 1.118 480 T HN 0.408 nan 8.240 nan 0.000 0.522 481 W N 1.674 122.875 121.300 -0.165 0.000 2.497 481 W HA 0.715 5.373 4.660 -0.004 0.000 0.359 481 W C 1.102 177.509 176.519 -0.186 0.000 1.131 481 W CA -0.207 57.036 57.345 -0.170 0.000 1.280 481 W CB 0.387 29.749 29.460 -0.163 0.000 1.319 481 W HN 0.620 nan 8.180 nan 0.000 0.626 482 G N 0.249 109.037 108.800 -0.020 0.000 2.782 482 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.228 482 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.228 482 G C -0.061 174.738 174.900 -0.168 0.000 1.372 482 G CA 0.033 45.017 45.100 -0.193 0.000 0.862 482 G HN 0.464 nan 8.290 nan 0.000 0.547 483 Y N 0.098 120.365 120.300 -0.055 0.000 2.242 483 Y HA 0.018 4.566 4.550 -0.004 0.000 0.291 483 Y C 2.804 178.680 175.900 -0.039 0.000 1.137 483 Y CA 1.914 59.979 58.100 -0.058 0.000 1.181 483 Y CB -0.477 37.962 38.460 -0.035 0.000 0.989 483 Y HN 0.809 nan 8.280 nan 0.000 0.527 484 E N -0.056 120.208 120.200 0.107 0.000 2.058 484 E HA -0.164 4.184 4.350 -0.004 0.000 0.194 484 E C 2.556 179.169 176.600 0.021 0.000 0.997 484 E CA 1.305 57.739 56.400 0.056 0.000 0.801 484 E CB -0.552 29.167 29.700 0.032 0.000 0.746 484 E HN 0.467 nan 8.360 nan 0.000 0.450 485 G N 0.241 109.040 108.800 -0.003 0.000 2.422 485 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.218 485 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.218 485 G C 1.601 176.491 174.900 -0.016 0.000 1.140 485 G CA 0.716 45.797 45.100 -0.031 0.000 0.775 485 G HN 0.407 nan 8.290 nan 0.000 0.545 486 A N 0.592 123.391 122.820 -0.035 0.000 1.969 486 A HA 0.123 4.441 4.320 -0.004 0.000 0.218 486 A C 2.407 180.064 177.584 0.122 0.000 1.169 486 A CA 1.438 53.451 52.037 -0.040 0.000 0.635 486 A CB -0.308 18.549 19.000 -0.237 0.000 0.810 486 A HN 0.378 nan 8.150 nan 0.000 0.445 487 M N -0.455 119.196 119.600 0.085 0.000 2.117 487 M HA -0.183 4.295 4.480 -0.004 0.000 0.262 487 M C 2.170 178.507 176.300 0.061 0.000 1.065 487 M CA 1.905 57.254 55.300 0.081 0.000 1.114 487 M CB -0.506 32.128 32.600 0.056 0.000 1.361 487 M HN 0.595 nan 8.290 nan 0.000 0.408 488 N N 1.243 119.963 118.700 0.033 0.000 2.084 488 N HA -0.117 4.621 4.740 -0.004 0.000 0.190 488 N C 1.348 176.873 175.510 0.026 0.000 1.030 488 N CA 1.620 54.676 53.050 0.009 0.000 0.849 488 N CB -0.261 38.205 38.487 -0.035 0.000 1.012 488 N HN 0.318 nan 8.380 nan 0.000 0.423 489 I N -0.324 120.285 120.570 0.066 0.000 2.179 489 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 489 I C 2.104 178.265 176.117 0.073 0.000 1.088 489 I CA 0.756 62.113 61.300 0.095 0.000 1.357 489 I CB -0.306 37.826 38.000 0.221 0.000 1.051 489 I HN 0.021 nan 8.210 nan 0.000 0.409 490 V N 0.570 120.561 119.914 0.128 0.000 2.255 490 V HA -0.319 3.798 4.120 -0.004 0.000 0.247 490 V C 2.526 178.630 176.094 0.017 0.000 1.051 490 V CA 2.628 64.960 62.300 0.054 0.000 1.018 490 V CB -1.041 30.841 31.823 0.099 0.000 0.641 490 V HN 0.479 nan 8.190 nan 0.000 0.445 491 T N -0.514 114.055 114.554 0.025 0.000 2.684 491 T HA -0.222 4.126 4.350 -0.004 0.000 0.267 491 T C 1.941 176.627 174.700 -0.022 0.000 1.036 491 T CA 2.159 64.260 62.100 0.002 0.000 1.148 491 T CB -0.460 68.411 68.868 0.006 0.000 0.863 491 T HN 0.566 nan 8.240 nan 0.000 0.436 492 T N 2.442 116.984 114.554 -0.021 0.000 2.684 492 T HA 0.009 4.357 4.350 -0.004 0.000 0.267 492 T C 2.003 176.660 174.700 -0.071 0.000 1.036 492 T CA 0.988 63.066 62.100 -0.037 0.000 1.148 492 T CB -0.492 68.364 68.868 -0.021 0.000 0.863 492 T HN 0.252 nan 8.240 nan 0.000 0.436 493 L N 0.477 121.652 121.223 -0.079 0.000 1.994 493 L HA -0.053 4.284 4.340 -0.004 0.000 0.208 493 L C 2.739 179.542 176.870 -0.113 0.000 1.071 493 L CA 0.960 55.732 54.840 -0.114 0.000 0.745 493 L CB -0.791 41.184 42.059 -0.141 0.000 0.892 493 L HN 0.135 nan 8.230 nan 0.000 0.431 494 V N 0.465 120.341 119.914 -0.064 0.000 2.343 494 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 494 V C 2.186 178.200 176.094 -0.133 0.000 1.051 494 V CA 2.003 64.272 62.300 -0.052 0.000 1.036 494 V CB -0.425 31.405 31.823 0.012 0.000 0.654 494 V HN 0.507 nan 8.190 nan 0.000 0.451 495 N N 0.545 119.174 118.700 -0.118 0.000 2.331 495 N HA 0.002 4.740 4.740 -0.004 0.000 0.180 495 N C 1.771 177.195 175.510 -0.143 0.000 1.019 495 N CA 1.400 54.371 53.050 -0.131 0.000 0.881 495 N CB -0.400 38.034 38.487 -0.088 0.000 0.972 495 N HN 0.598 nan 8.380 nan 0.000 0.435 496 A N 0.698 123.413 122.820 -0.174 0.000 1.898 496 A HA -0.058 4.260 4.320 -0.004 0.000 0.216 496 A C 2.447 179.884 177.584 -0.245 0.000 1.181 496 A CA 1.088 52.996 52.037 -0.215 0.000 0.620 496 A CB -0.761 18.023 19.000 -0.360 0.000 0.819 496 A HN 0.069 nan 8.150 nan 0.000 0.442 497 V N 0.323 120.034 119.914 -0.339 0.000 2.282 497 V HA -0.299 3.818 4.120 -0.004 0.000 0.249 497 V C 2.568 178.589 176.094 -0.122 0.000 1.057 497 V CA 2.180 64.406 62.300 -0.123 0.000 1.032 497 V CB -0.785 30.996 31.823 -0.070 0.000 0.645 497 V HN 0.578 nan 8.190 nan 0.000 0.447 498 L N -0.410 120.642 121.223 -0.284 0.000 2.156 498 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 498 L C 2.574 179.328 176.870 -0.193 0.000 1.095 498 L CA 1.687 56.298 54.840 -0.382 0.000 0.770 498 L CB -0.579 41.204 42.059 -0.460 0.000 0.914 498 L HN 0.446 nan 8.230 nan 0.000 0.439 499 E N 0.915 121.051 120.200 -0.107 0.000 2.077 499 E HA -0.293 4.055 4.350 -0.004 0.000 0.193 499 E C 2.139 178.748 176.600 0.014 0.000 0.989 499 E CA 1.371 57.748 56.400 -0.037 0.000 0.800 499 E CB 0.179 29.871 29.700 -0.014 0.000 0.746 499 E HN 0.145 nan 8.360 nan 0.000 0.452 500 K N 0.664 121.106 120.400 0.069 0.000 2.097 500 K HA -0.135 4.183 4.320 -0.004 0.000 0.205 500 K C 2.078 178.703 176.600 0.042 0.000 1.050 500 K CA 0.946 57.291 56.287 0.097 0.000 0.938 500 K CB -0.536 32.106 32.500 0.236 0.000 0.718 500 K HN 0.207 nan 8.250 nan 0.000 0.442 501 L N 1.004 122.233 121.223 0.009 0.000 2.056 501 L HA -0.105 4.233 4.340 -0.004 0.000 0.207 501 L C 1.336 178.213 176.870 0.011 0.000 1.078 501 L CA 1.969 56.800 54.840 -0.015 0.000 0.749 501 L CB -0.729 41.272 42.059 -0.096 0.000 0.901 501 L HN 0.188 nan 8.230 nan 0.000 0.433 502 D N -1.071 119.335 120.400 0.009 0.000 2.123 502 D HA -0.200 4.438 4.640 -0.004 0.000 0.196 502 D C 2.403 178.812 176.300 0.183 0.000 0.992 502 D CA 1.516 55.605 54.000 0.147 0.000 0.833 502 D CB -0.174 40.678 40.800 0.087 0.000 0.954 502 D HN 0.419 nan 8.370 nan 0.000 0.455 503 S N 0.068 115.816 115.700 0.081 0.000 2.382 503 S HA -0.154 4.314 4.470 -0.004 0.000 0.228 503 S C 1.363 175.958 174.600 -0.009 0.000 1.027 503 S CA 1.256 59.477 58.200 0.036 0.000 0.991 503 S CB -0.125 63.089 63.200 0.022 0.000 0.823 503 S HN 0.073 nan 8.310 nan 0.000 0.469 504 D N 0.693 121.089 120.400 -0.007 0.000 2.219 504 D HA -0.029 4.609 4.640 -0.004 0.000 0.205 504 D C 1.684 177.944 176.300 -0.066 0.000 0.970 504 D CA 1.593 55.571 54.000 -0.038 0.000 0.851 504 D CB -0.417 40.363 40.800 -0.033 0.000 0.943 504 D HN 0.671 nan 8.370 nan 0.000 0.488 505 T N -2.135 112.396 114.554 -0.037 0.000 3.214 505 T HA 0.135 4.482 4.350 -0.004 0.000 0.264 505 T C 1.048 175.610 174.700 -0.231 0.000 1.012 505 T CA -0.175 61.870 62.100 -0.092 0.000 0.901 505 T CB -0.134 68.737 68.868 0.004 0.000 1.070 505 T HN -0.034 nan 8.240 nan 0.000 0.561 506 S N 0.054 115.558 115.700 -0.327 0.000 2.575 506 S HA 0.243 4.711 4.470 -0.004 0.000 0.237 506 S C 0.299 174.630 174.600 -0.450 0.000 0.975 506 S CA -0.744 57.044 58.200 -0.687 0.000 0.960 506 S CB -0.287 62.638 63.200 -0.459 0.000 0.822 506 S HN 0.571 nan 8.310 nan 0.000 0.472 507 Q N 1.909 121.534 119.800 -0.292 0.000 2.406 507 Q HA 0.352 4.689 4.340 -0.004 0.000 0.242 507 Q C -0.795 175.107 176.000 -0.165 0.000 1.036 507 Q CA -0.615 55.078 55.803 -0.184 0.000 0.904 507 Q CB 0.956 29.624 28.738 -0.116 0.000 1.244 507 Q HN 0.422 nan 8.270 nan 0.000 0.478 508 L N 2.565 123.694 121.223 -0.157 0.000 2.667 508 L HA -0.024 4.314 4.340 -0.004 0.000 0.278 508 L C 1.184 178.021 176.870 -0.054 0.000 1.217 508 L CA 2.098 56.873 54.840 -0.108 0.000 0.935 508 L CB -0.140 41.869 42.059 -0.084 0.000 1.193 508 L HN 0.911 nan 8.230 nan 0.000 0.493 509 G N 1.868 110.652 108.800 -0.025 0.000 2.184 509 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.264 509 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.264 509 G C 0.847 175.769 174.900 0.037 0.000 0.975 509 G CA 0.664 45.772 45.100 0.013 0.000 0.642 509 G HN 0.628 nan 8.290 nan 0.000 0.536 510 K N -1.322 119.090 120.400 0.020 0.000 2.378 510 K HA 0.334 4.652 4.320 -0.004 0.000 0.222 510 K C 2.382 179.029 176.600 0.079 0.000 1.178 510 K CA 1.563 57.881 56.287 0.051 0.000 0.827 510 K CB -0.505 32.001 32.500 0.011 0.000 1.412 510 K HN 0.906 nan 8.250 nan 0.000 0.443 511 T N 0.165 114.678 114.554 -0.069 0.000 3.044 511 T HA 0.017 4.365 4.350 -0.004 0.000 0.260 511 T C 0.888 175.309 174.700 -0.464 0.000 1.019 511 T CA 0.466 62.406 62.100 -0.267 0.000 0.921 511 T CB -0.151 68.591 68.868 -0.210 0.000 1.053 511 T HN 0.335 nan 8.240 nan 0.000 0.533 512 D N 1.347 121.600 120.400 -0.245 0.000 2.336 512 D HA -0.082 4.555 4.640 -0.004 0.000 0.229 512 D C 1.522 177.800 176.300 -0.038 0.000 1.061 512 D CA -0.257 53.647 54.000 -0.161 0.000 0.875 512 D CB -0.755 39.933 40.800 -0.186 0.000 0.904 512 D HN 0.655 nan 8.370 nan 0.000 0.525 513 Y N -0.511 119.826 120.300 0.061 0.000 2.256 513 Y HA 0.002 4.550 4.550 -0.004 0.000 0.288 513 Y C 1.847 177.803 175.900 0.092 0.000 1.155 513 Y CA 0.877 59.017 58.100 0.066 0.000 1.203 513 Y CB -0.792 37.694 38.460 0.044 0.000 0.980 513 Y HN 0.010 nan 8.280 nan 0.000 0.530 514 S N -0.598 114.947 115.700 -0.258 0.000 2.601 514 S HA 0.183 4.651 4.470 -0.004 0.000 0.244 514 S C -0.227 174.401 174.600 0.047 0.000 1.001 514 S CA -0.725 57.449 58.200 -0.044 0.000 0.984 514 S CB -0.971 62.172 63.200 -0.095 0.000 0.842 514 S HN 0.380 nan 8.310 nan 0.000 0.474 515 F N 3.289 123.178 119.950 -0.102 0.000 2.733 515 F HA 0.341 4.866 4.527 -0.004 0.000 0.344 515 F C -0.330 175.454 175.800 -0.027 0.000 1.179 515 F CA -1.699 56.258 58.000 -0.071 0.000 1.316 515 F CB -0.810 38.147 39.000 -0.071 0.000 1.577 515 F HN 0.042 nan 8.300 nan 0.000 0.591 516 D N 2.207 122.572 120.400 -0.058 0.000 2.458 516 D HA -0.053 4.585 4.640 -0.004 0.000 0.243 516 D C 1.522 177.713 176.300 -0.181 0.000 1.146 516 D CA 0.120 54.080 54.000 -0.066 0.000 0.877 516 D CB 1.026 41.836 40.800 0.016 0.000 1.176 516 D HN 0.355 nan 8.370 nan 0.000 0.461 517 L N 3.585 124.731 121.223 -0.129 0.000 2.012 517 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 517 L C 0.256 177.065 176.870 -0.102 0.000 1.073 517 L CA 1.627 56.384 54.840 -0.139 0.000 0.748 517 L CB 0.204 42.220 42.059 -0.072 0.000 0.891 517 L HN 0.234 nan 8.230 nan 0.000 0.431 518 V N 1.803 121.692 119.914 -0.042 0.000 2.398 518 V HA 0.477 4.595 4.120 -0.004 0.000 0.286 518 V C 0.149 176.271 176.094 0.047 0.000 1.026 518 V CA -0.669 61.628 62.300 -0.005 0.000 0.868 518 V CB 1.200 33.032 31.823 0.015 0.000 0.982 518 V HN 0.279 nan 8.190 nan 0.000 0.443 519 R N 0.000 120.538 120.500 0.063 0.000 2.786 519 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 519 R CA 0.000 56.224 56.100 0.207 0.000 0.921 519 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 519 R HN 0.000 nan 8.270 nan 0.000 0.535