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 3m0v_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQLHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGIIG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.392 176.600 -0.347 0.000 1.382 3 E CA 0.000 56.329 56.400 -0.119 0.000 0.976 3 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 4 F N 1.750 121.710 119.950 0.018 0.000 2.445 4 F HA 0.426 4.963 4.527 0.017 0.000 0.348 4 F C 1.382 177.202 175.800 0.035 0.000 1.125 4 F CA -1.029 56.980 58.000 0.014 0.000 0.983 4 F CB 1.442 40.447 39.000 0.008 0.000 1.198 4 F HN 0.375 nan 8.300 nan 0.000 0.436 5 R N 1.621 122.209 120.500 0.145 0.000 2.105 5 R HA -0.022 4.329 4.340 0.018 0.000 0.239 5 R C 0.439 176.849 176.300 0.183 0.000 1.135 5 R CA 1.044 57.240 56.100 0.159 0.000 0.967 5 R CB -0.094 30.236 30.300 0.051 0.000 0.861 5 R HN 0.348 nan 8.270 nan 0.000 0.442 6 I N 1.198 121.854 120.570 0.143 0.000 2.339 6 I HA 0.230 4.411 4.170 0.018 0.000 0.290 6 I C 0.264 176.451 176.117 0.117 0.000 0.994 6 I CA -1.653 59.719 61.300 0.119 0.000 1.191 6 I CB 0.985 39.028 38.000 0.072 0.000 1.343 6 I HN -0.065 nan 8.210 nan 0.000 0.458 7 A N 6.303 129.169 122.820 0.078 0.000 2.567 7 A HA -0.006 4.325 4.320 0.018 0.000 0.240 7 A C 1.283 178.845 177.584 -0.035 0.000 1.053 7 A CA 0.194 52.244 52.037 0.021 0.000 0.755 7 A CB 0.040 19.046 19.000 0.011 0.000 0.978 7 A HN 0.821 nan 8.150 nan 0.000 0.507 8 Q N 1.099 120.816 119.800 -0.138 0.000 2.226 8 Q HA -0.203 4.148 4.340 0.018 0.000 0.204 8 Q C 1.149 177.080 176.000 -0.114 0.000 0.975 8 Q CA 1.533 57.219 55.803 -0.196 0.000 0.866 8 Q CB -0.093 28.406 28.738 -0.397 0.000 0.915 8 Q HN 1.005 nan 8.270 nan 0.000 0.440 9 D N -0.012 120.336 120.400 -0.087 0.000 2.183 9 D HA -0.110 4.541 4.640 0.018 0.000 0.203 9 D C 1.783 178.060 176.300 -0.038 0.000 0.969 9 D CA 0.719 54.683 54.000 -0.059 0.000 0.842 9 D CB -0.419 40.353 40.800 -0.047 0.000 0.957 9 D HN 0.071 nan 8.370 nan 0.000 0.484 10 V N 0.678 120.576 119.914 -0.027 0.000 2.307 10 V HA -0.194 3.936 4.120 0.018 0.000 0.245 10 V C 2.870 178.957 176.094 -0.011 0.000 1.045 10 V CA 1.201 63.493 62.300 -0.013 0.000 1.024 10 V CB -0.362 31.461 31.823 -0.000 0.000 0.651 10 V HN 0.114 nan 8.190 nan 0.000 0.449 11 V N 0.506 120.413 119.914 -0.013 0.000 2.287 11 V HA -0.303 3.828 4.120 0.018 0.000 0.248 11 V C 2.734 178.817 176.094 -0.017 0.000 1.053 11 V CA 2.213 64.508 62.300 -0.008 0.000 1.027 11 V CB -1.225 30.594 31.823 -0.007 0.000 0.646 11 V HN 0.563 nan 8.190 nan 0.000 0.447 12 A N -0.179 122.622 122.820 -0.032 0.000 1.877 12 A HA -0.267 4.063 4.320 0.018 0.000 0.216 12 A C 2.439 180.008 177.584 -0.024 0.000 1.186 12 A CA 2.132 54.150 52.037 -0.032 0.000 0.620 12 A CB -0.611 18.362 19.000 -0.044 0.000 0.822 12 A HN 0.468 nan 8.150 nan 0.000 0.443 13 R N -0.540 119.947 120.500 -0.022 0.000 2.080 13 R HA -0.153 4.198 4.340 0.018 0.000 0.236 13 R C 1.750 178.043 176.300 -0.012 0.000 1.137 13 R CA 1.696 57.786 56.100 -0.017 0.000 0.943 13 R CB -0.250 30.041 30.300 -0.015 0.000 0.846 13 R HN 0.431 nan 8.270 nan 0.000 0.431 14 E N 0.262 120.458 120.200 -0.008 0.000 2.268 14 E HA -0.119 4.242 4.350 0.018 0.000 0.195 14 E C 1.419 178.016 176.600 -0.005 0.000 0.995 14 E CA 0.873 57.271 56.400 -0.003 0.000 0.836 14 E CB -0.258 29.444 29.700 0.004 0.000 0.763 14 E HN 0.527 nan 8.360 nan 0.000 0.491 15 N N 0.481 119.175 118.700 -0.009 0.000 2.251 15 N HA -0.091 4.660 4.740 0.018 0.000 0.181 15 N C 1.181 176.682 175.510 -0.015 0.000 1.019 15 N CA 0.589 53.632 53.050 -0.012 0.000 0.862 15 N CB 0.175 38.652 38.487 -0.016 0.000 0.992 15 N HN 0.036 nan 8.380 nan 0.000 0.429 16 D N 0.993 121.384 120.400 -0.016 0.000 2.178 16 D HA -0.156 4.495 4.640 0.018 0.000 0.201 16 D C 1.763 178.055 176.300 -0.013 0.000 0.980 16 D CA 0.755 54.745 54.000 -0.016 0.000 0.842 16 D CB -0.153 40.637 40.800 -0.017 0.000 0.948 16 D HN 0.212 nan 8.370 nan 0.000 0.472 17 R N 0.668 121.162 120.500 -0.010 0.000 2.152 17 R HA -0.044 4.307 4.340 0.018 0.000 0.232 17 R C 1.387 177.683 176.300 -0.007 0.000 1.117 17 R CA 0.983 57.078 56.100 -0.008 0.000 0.981 17 R CB 0.208 30.505 30.300 -0.006 0.000 0.870 17 R HN 0.114 nan 8.270 nan 0.000 0.451 18 R N -1.499 118.996 120.500 -0.007 0.000 2.476 18 R HA 0.251 4.602 4.340 0.018 0.000 0.276 18 R C 1.732 178.027 176.300 -0.008 0.000 0.941 18 R CA 0.381 56.478 56.100 -0.006 0.000 1.088 18 R CB 0.603 30.900 30.300 -0.004 0.000 1.216 18 R HN 0.074 nan 8.270 nan 0.000 0.533 19 A N 1.159 123.972 122.820 -0.013 0.000 1.917 19 A HA -0.247 4.083 4.320 0.018 0.000 0.219 19 A C 2.157 179.734 177.584 -0.012 0.000 1.182 19 A CA 2.200 54.227 52.037 -0.017 0.000 0.633 19 A CB -0.614 18.373 19.000 -0.021 0.000 0.819 19 A HN 0.281 nan 8.150 nan 0.000 0.448 20 S N -0.422 115.273 115.700 -0.008 0.000 2.351 20 S HA -0.111 4.370 4.470 0.018 0.000 0.220 20 S C 2.234 176.835 174.600 0.001 0.000 1.035 20 S CA 1.962 60.159 58.200 -0.004 0.000 1.031 20 S CB -0.623 62.575 63.200 -0.005 0.000 0.928 20 S HN 0.953 nan 8.310 nan 0.000 0.433 21 A N 1.313 124.133 122.820 0.001 0.000 1.908 21 A HA -0.046 4.285 4.320 0.018 0.000 0.218 21 A C 2.208 179.800 177.584 0.014 0.000 1.181 21 A CA 1.802 53.842 52.037 0.004 0.000 0.627 21 A CB -0.966 18.034 19.000 0.001 0.000 0.818 21 A HN 0.606 nan 8.150 nan 0.000 0.445 22 L N -0.036 121.195 121.223 0.013 0.000 2.046 22 L HA -0.126 4.225 4.340 0.018 0.000 0.208 22 L C 2.256 179.158 176.870 0.054 0.000 1.077 22 L CA 2.664 57.521 54.840 0.028 0.000 0.747 22 L CB -0.597 41.465 42.059 0.005 0.000 0.896 22 L HN 0.463 nan 8.230 nan 0.000 0.432 23 K N -0.842 119.575 120.400 0.029 0.000 2.063 23 K HA -0.194 4.137 4.320 0.018 0.000 0.208 23 K C 1.949 178.592 176.600 0.071 0.000 1.048 23 K CA 1.553 57.866 56.287 0.044 0.000 0.928 23 K CB -0.036 32.472 32.500 0.014 0.000 0.713 23 K HN 0.355 nan 8.250 nan 0.000 0.442 24 E N 1.099 121.325 120.200 0.043 0.000 2.051 24 E HA -0.177 4.183 4.350 0.018 0.000 0.192 24 E C 1.775 178.396 176.600 0.035 0.000 0.991 24 E CA 1.168 57.587 56.400 0.031 0.000 0.799 24 E CB -0.241 29.467 29.700 0.014 0.000 0.748 24 E HN 0.416 nan 8.360 nan 0.000 0.449 25 D N -0.228 120.197 120.400 0.042 0.000 2.144 25 D HA -0.138 4.512 4.640 0.018 0.000 0.200 25 D C 1.909 178.235 176.300 0.045 0.000 0.978 25 D CA 0.710 54.727 54.000 0.029 0.000 0.833 25 D CB -0.346 40.469 40.800 0.025 0.000 0.961 25 D HN 0.207 nan 8.370 nan 0.000 0.470 26 Y N 1.946 122.230 120.300 -0.027 0.000 2.163 26 Y HA -0.128 4.432 4.550 0.017 0.000 0.288 26 Y C 2.166 178.050 175.900 -0.026 0.000 1.136 26 Y CA 1.517 59.601 58.100 -0.027 0.000 1.147 26 Y CB 0.112 38.559 38.460 -0.023 0.000 0.987 26 Y HN -0.064 nan 8.280 nan 0.000 0.509 27 E N -0.172 120.106 120.200 0.130 0.000 2.110 27 E HA -0.218 4.142 4.350 0.018 0.000 0.193 27 E C 2.331 178.909 176.600 -0.037 0.000 0.988 27 E CA 0.922 57.351 56.400 0.048 0.000 0.804 27 E CB -0.303 29.436 29.700 0.065 0.000 0.745 27 E HN 0.567 nan 8.360 nan 0.000 0.458 28 A N 1.449 124.247 122.820 -0.036 0.000 1.873 28 A HA -0.159 4.171 4.320 0.018 0.000 0.215 28 A C 2.181 179.709 177.584 -0.094 0.000 1.186 28 A CA 1.013 53.018 52.037 -0.053 0.000 0.616 28 A CB -0.520 18.456 19.000 -0.040 0.000 0.823 28 A HN 0.216 nan 8.150 nan 0.000 0.442 29 L N 0.294 121.436 121.223 -0.135 0.000 2.083 29 L HA -0.010 4.341 4.340 0.018 0.000 0.209 29 L C 2.347 179.089 176.870 -0.214 0.000 1.083 29 L CA 2.261 56.994 54.840 -0.178 0.000 0.752 29 L CB -1.189 40.737 42.059 -0.221 0.000 0.899 29 L HN 0.301 nan 8.230 nan 0.000 0.433 30 G N -1.005 107.628 108.800 -0.278 0.000 2.440 30 G HA2 -0.263 3.708 3.960 0.018 0.000 0.218 30 G HA3 -0.263 3.708 3.960 0.018 0.000 0.218 30 G C 1.594 176.416 174.900 -0.130 0.000 1.154 30 G CA 0.864 45.818 45.100 -0.244 0.000 0.767 30 G HN 0.636 nan 8.290 nan 0.000 0.552 31 A N 1.087 123.849 122.820 -0.096 0.000 1.898 31 A HA -0.107 4.224 4.320 0.018 0.000 0.216 31 A C 2.218 179.764 177.584 -0.064 0.000 1.181 31 A CA 1.874 53.873 52.037 -0.063 0.000 0.620 31 A CB -0.593 18.379 19.000 -0.047 0.000 0.819 31 A HN 0.457 nan 8.150 nan 0.000 0.442 32 N N 0.413 119.068 118.700 -0.076 0.000 2.084 32 N HA -0.126 4.625 4.740 0.018 0.000 0.190 32 N C 1.761 177.229 175.510 -0.070 0.000 1.030 32 N CA 1.655 54.663 53.050 -0.070 0.000 0.849 32 N CB -0.272 38.168 38.487 -0.078 0.000 1.012 32 N HN 0.499 nan 8.380 nan 0.000 0.423 33 L N 0.746 121.915 121.223 -0.089 0.000 2.093 33 L HA -0.078 4.273 4.340 0.018 0.000 0.208 33 L C 2.732 179.565 176.870 -0.061 0.000 1.085 33 L CA 1.080 55.872 54.840 -0.082 0.000 0.755 33 L CB -0.492 41.502 42.059 -0.108 0.000 0.904 33 L HN 0.193 nan 8.230 nan 0.000 0.435 34 A N 0.083 122.866 122.820 -0.060 0.000 1.902 34 A HA -0.202 4.128 4.320 0.018 0.000 0.217 34 A C 2.351 179.915 177.584 -0.033 0.000 1.181 34 A CA 1.349 53.361 52.037 -0.043 0.000 0.623 34 A CB -0.460 18.516 19.000 -0.039 0.000 0.818 34 A HN 0.310 nan 8.150 nan 0.000 0.443 35 R N -0.878 119.601 120.500 -0.035 0.000 2.193 35 R HA -0.029 4.322 4.340 0.018 0.000 0.229 35 R C 1.476 177.762 176.300 -0.024 0.000 1.110 35 R CA 1.169 57.252 56.100 -0.028 0.000 0.988 35 R CB -0.140 30.143 30.300 -0.029 0.000 0.871 35 R HN 0.430 nan 8.270 nan 0.000 0.458 36 R N -0.566 119.917 120.500 -0.029 0.000 2.388 36 R HA 0.112 4.463 4.340 0.018 0.000 0.247 36 R C 0.614 176.902 176.300 -0.019 0.000 0.931 36 R CA 0.426 56.513 56.100 -0.022 0.000 1.082 36 R CB 0.846 31.129 30.300 -0.028 0.000 1.135 36 R HN 0.276 nan 8.270 nan 0.000 0.525 37 G N 0.732 109.520 108.800 -0.021 0.000 2.176 37 G HA2 -0.245 3.725 3.960 0.018 0.000 0.252 37 G HA3 -0.245 3.725 3.960 0.018 0.000 0.252 37 G C -0.105 174.782 174.900 -0.021 0.000 1.024 37 G CA 0.190 45.279 45.100 -0.017 0.000 0.755 37 G HN 0.166 nan 8.290 nan 0.000 0.507 38 V N 0.114 120.010 119.914 -0.030 0.000 2.604 38 V HA 0.544 4.675 4.120 0.018 0.000 0.305 38 V C -0.391 175.678 176.094 -0.041 0.000 1.043 38 V CA -0.937 61.342 62.300 -0.035 0.000 0.888 38 V CB 2.055 33.852 31.823 -0.044 0.000 0.995 38 V HN 0.294 nan 8.190 nan 0.000 0.429 39 D N 3.369 123.750 120.400 -0.033 0.000 2.411 39 D HA 0.204 4.855 4.640 0.018 0.000 0.225 39 D C 1.001 177.279 176.300 -0.037 0.000 1.156 39 D CA -0.147 53.836 54.000 -0.028 0.000 0.874 39 D CB 1.189 41.983 40.800 -0.010 0.000 1.034 39 D HN 0.561 nan 8.370 nan 0.000 0.502 40 I N 3.325 123.855 120.570 -0.066 0.000 2.315 40 I HA -0.254 3.927 4.170 0.018 0.000 0.251 40 I C 1.544 177.659 176.117 -0.004 0.000 1.125 40 I CA 1.191 62.431 61.300 -0.099 0.000 1.392 40 I CB 0.376 38.222 38.000 -0.258 0.000 1.065 40 I HN 0.348 nan 8.210 nan 0.000 0.424 41 E N 0.957 121.183 120.200 0.044 0.000 2.110 41 E HA -0.209 4.152 4.350 0.018 0.000 0.193 41 E C 2.206 178.839 176.600 0.055 0.000 0.988 41 E CA 1.370 57.823 56.400 0.090 0.000 0.804 41 E CB -0.337 29.409 29.700 0.076 0.000 0.745 41 E HN 0.662 nan 8.360 nan 0.000 0.458 42 A N 0.729 123.564 122.820 0.025 0.000 1.930 42 A HA -0.106 4.225 4.320 0.018 0.000 0.217 42 A C 2.585 180.173 177.584 0.006 0.000 1.175 42 A CA 1.247 53.294 52.037 0.016 0.000 0.627 42 A CB -0.471 18.532 19.000 0.005 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.355 119.551 119.914 -0.013 0.000 2.307 43 V HA -0.210 3.921 4.120 0.018 0.000 0.245 43 V C 2.711 178.800 176.094 -0.009 0.000 1.045 43 V CA 2.431 64.705 62.300 -0.044 0.000 1.024 43 V CB -1.395 30.383 31.823 -0.076 0.000 0.651 43 V HN 0.571 nan 8.190 nan 0.000 0.449 44 T N 0.647 115.225 114.554 0.040 0.000 2.720 44 T HA -0.202 4.159 4.350 0.018 0.000 0.268 44 T C 2.072 176.808 174.700 0.059 0.000 1.037 44 T CA 1.690 63.837 62.100 0.078 0.000 1.144 44 T CB -0.478 68.484 68.868 0.157 0.000 0.864 44 T HN 0.573 nan 8.240 nan 0.000 0.444 45 A N 1.653 124.504 122.820 0.053 0.000 1.908 45 A HA -0.147 4.183 4.320 0.018 0.000 0.218 45 A C 2.283 179.899 177.584 0.053 0.000 1.181 45 A CA 1.599 53.665 52.037 0.048 0.000 0.627 45 A CB -0.393 18.633 19.000 0.043 0.000 0.818 45 A HN 0.458 nan 8.150 nan 0.000 0.445 46 K N -0.622 119.816 120.400 0.064 0.000 2.103 46 K HA 0.016 4.346 4.320 0.018 0.000 0.204 46 K C 1.859 178.577 176.600 0.195 0.000 1.052 46 K CA 1.097 57.459 56.287 0.124 0.000 0.945 46 K CB -0.250 32.324 32.500 0.125 0.000 0.722 46 K HN 0.296 nan 8.250 nan 0.000 0.443 47 V N 2.821 122.820 119.914 0.142 0.000 2.343 47 V HA -0.251 3.880 4.120 0.018 0.000 0.247 47 V C 2.075 178.218 176.094 0.082 0.000 1.051 47 V CA 2.100 64.494 62.300 0.157 0.000 1.036 47 V CB -0.630 31.228 31.823 0.059 0.000 0.654 47 V HN 0.467 nan 8.190 nan 0.000 0.451 48 E N 0.254 120.481 120.200 0.044 0.000 2.472 48 E HA -0.178 4.182 4.350 0.018 0.000 0.200 48 E C 1.670 178.216 176.600 -0.091 0.000 1.046 48 E CA 0.799 57.215 56.400 0.027 0.000 0.871 48 E CB -0.196 29.536 29.700 0.053 0.000 0.806 48 E HN 0.549 nan 8.360 nan 0.000 0.533 49 K N 0.090 120.369 120.400 -0.202 0.000 2.353 49 K HA 0.129 4.460 4.320 0.018 0.000 0.195 49 K C -0.308 175.694 176.600 -0.997 0.000 1.031 49 K CA -0.339 55.633 56.287 -0.526 0.000 1.079 49 K CB 0.298 32.681 32.500 -0.195 0.000 0.857 49 K HN 0.041 nan 8.250 nan 0.000 0.535 50 F N 1.709 121.216 119.950 -0.738 0.000 2.444 50 F HA 0.252 4.786 4.527 0.013 0.000 0.360 50 F C -0.643 174.782 175.800 -0.626 0.000 1.106 50 F CA -0.697 56.886 58.000 -0.696 0.000 1.170 50 F CB 0.275 38.900 39.000 -0.625 0.000 1.113 50 F HN -0.233 nan 8.300 nan 0.000 0.521 51 F N 5.250 124.776 119.950 -0.707 0.000 2.546 51 F HA 0.666 5.210 4.527 0.027 0.000 0.320 51 F C -0.525 174.996 175.800 -0.466 0.000 1.076 51 F CA -1.436 56.325 58.000 -0.398 0.000 0.928 51 F CB 1.565 40.429 39.000 -0.226 0.000 1.189 51 F HN 0.202 nan 8.300 nan 0.000 0.465 52 V N 1.965 121.910 119.914 0.051 0.000 2.709 52 V HA 0.863 4.993 4.120 0.018 0.000 0.308 52 V C -0.773 175.385 176.094 0.108 0.000 1.062 52 V CA -0.779 61.599 62.300 0.129 0.000 0.901 52 V CB 1.565 33.536 31.823 0.248 0.000 1.003 52 V HN 1.032 nan 8.190 nan 0.000 0.425 53 A N 5.757 128.642 122.820 0.110 0.000 2.401 53 A HA 0.667 4.998 4.320 0.018 0.000 0.259 53 A C -0.060 177.527 177.584 0.006 0.000 1.103 53 A CA 0.091 52.153 52.037 0.042 0.000 0.789 53 A CB 0.793 19.825 19.000 0.053 0.000 1.035 53 A HN 1.815 nan 8.150 nan 0.000 0.491 54 V N 0.816 120.699 119.914 -0.052 0.000 2.481 54 V HA 0.642 4.773 4.120 0.018 0.000 0.286 54 V C -2.472 173.486 176.094 -0.227 0.000 1.042 54 V CA -2.309 59.923 62.300 -0.113 0.000 0.928 54 V CB 1.237 33.000 31.823 -0.100 0.000 0.986 54 V HN 0.774 nan 8.190 nan 0.000 0.462 55 P HA 0.204 nan 4.420 nan 0.000 0.281 55 P C 0.849 177.763 177.300 -0.644 0.000 1.252 55 P CA -0.020 62.484 63.100 -0.993 0.000 0.778 55 P CB 1.765 32.415 31.700 -1.750 0.000 0.895 56 S N 3.011 118.525 115.700 -0.309 0.000 2.383 56 S HA -0.186 4.294 4.470 0.018 0.000 0.229 56 S C 1.534 176.206 174.600 0.119 0.000 1.030 56 S CA 0.815 59.045 58.200 0.049 0.000 1.002 56 S CB -1.490 61.884 63.200 0.290 0.000 0.829 56 S HN 0.700 nan 8.310 nan 0.000 0.467 57 W N 1.689 123.112 121.300 0.206 0.000 2.961 57 W HA 0.536 5.207 4.660 0.018 0.000 0.240 57 W C 1.604 178.167 176.519 0.074 0.000 1.305 57 W CA -0.151 57.275 57.345 0.134 0.000 1.465 57 W CB -0.618 28.993 29.460 0.251 0.000 1.135 57 W HN 0.244 nan 8.180 nan 0.000 0.688 58 G N 0.454 109.133 108.800 -0.202 0.000 3.126 58 G HA2 0.055 4.026 3.960 0.018 0.000 0.224 58 G HA3 0.055 4.026 3.960 0.018 0.000 0.224 58 G C 1.017 176.000 174.900 0.138 0.000 1.142 58 G CA 0.426 45.507 45.100 -0.031 0.000 0.759 58 G HN 0.219 nan 8.290 nan 0.000 0.550 59 V N 0.776 120.717 119.914 0.045 0.000 2.788 59 V HA 0.191 4.321 4.120 0.018 0.000 0.251 59 V C 1.847 177.988 176.094 0.078 0.000 1.068 59 V CA 1.188 63.514 62.300 0.044 0.000 1.090 59 V CB -0.283 31.558 31.823 0.031 0.000 0.710 59 V HN 0.315 nan 8.190 nan 0.000 0.467 60 G N -0.553 108.301 108.800 0.089 0.000 2.521 60 G HA2 0.438 4.409 3.960 0.018 0.000 0.323 60 G HA3 0.438 4.409 3.960 0.018 0.000 0.323 60 G C -0.383 174.578 174.900 0.101 0.000 1.211 60 G CA -0.266 44.883 45.100 0.081 0.000 0.979 60 G HN 0.137 nan 8.290 nan 0.000 0.490 61 T N 0.268 114.876 114.554 0.090 0.000 2.901 61 T HA 0.462 4.823 4.350 0.018 0.000 0.301 61 T C 0.946 175.690 174.700 0.074 0.000 1.012 61 T CA 0.477 62.641 62.100 0.106 0.000 1.135 61 T CB 1.092 70.025 68.868 0.107 0.000 0.936 61 T HN 0.713 nan 8.240 nan 0.000 0.539 62 G N 0.977 109.827 108.800 0.082 0.000 2.535 62 G HA2 0.715 4.686 3.960 0.018 0.000 0.303 62 G HA3 0.715 4.686 3.960 0.018 0.000 0.303 62 G C -0.090 174.837 174.900 0.045 0.000 1.237 62 G CA -0.438 44.687 45.100 0.042 0.000 0.986 62 G HN 0.975 nan 8.290 nan 0.000 0.494 63 G N -1.959 106.855 108.800 0.023 0.000 2.682 63 G HA2 0.692 4.663 3.960 0.018 0.000 0.290 63 G HA3 0.692 4.663 3.960 0.018 0.000 0.290 63 G C -0.401 174.520 174.900 0.034 0.000 1.425 63 G CA 0.344 45.456 45.100 0.021 0.000 0.807 63 G HN 1.077 nan 8.290 nan 0.000 0.482 64 T N -2.854 111.730 114.554 0.050 0.000 2.870 64 T HA 0.439 4.800 4.350 0.018 0.000 0.277 64 T C 1.441 176.140 174.700 -0.003 0.000 1.000 64 T CA -0.256 61.884 62.100 0.067 0.000 0.982 64 T CB 1.585 70.559 68.868 0.177 0.000 1.249 64 T HN 0.770 nan 8.240 nan 0.000 0.589 65 R N -0.675 119.770 120.500 -0.091 0.000 2.280 65 R HA 0.137 4.487 4.340 0.018 0.000 0.207 65 R C 1.084 177.195 176.300 -0.316 0.000 1.043 65 R CA 0.948 56.911 56.100 -0.228 0.000 1.006 65 R CB -0.637 29.464 30.300 -0.333 0.000 0.885 65 R HN 0.494 nan 8.270 nan 0.000 0.467 66 F N 0.887 120.840 119.950 0.005 0.000 2.374 66 F HA 0.410 4.947 4.527 0.017 0.000 0.291 66 F C 1.107 176.870 175.800 -0.061 0.000 1.084 66 F CA 0.526 58.523 58.000 -0.004 0.000 1.413 66 F CB 0.387 39.404 39.000 0.027 0.000 1.099 66 F HN 0.207 nan 8.300 nan 0.000 0.534 67 A N -0.435 122.412 122.820 0.045 0.000 2.544 67 A HA 0.661 4.992 4.320 0.018 0.000 0.291 67 A C -1.262 176.104 177.584 -0.363 0.000 1.055 67 A CA -0.837 51.058 52.037 -0.236 0.000 0.651 67 A CB 1.036 19.772 19.000 -0.441 0.000 1.296 67 A HN 0.049 nan 8.150 nan 0.000 0.431 68 R N 0.088 120.262 120.500 -0.543 0.000 2.532 68 R HA 0.691 5.042 4.340 0.018 0.000 0.297 68 R C -2.147 173.841 176.300 -0.519 0.000 0.984 68 R CA -0.461 55.415 56.100 -0.372 0.000 0.884 68 R CB 0.885 31.085 30.300 -0.167 0.000 1.182 68 R HN 0.573 nan 8.270 nan 0.000 0.442 69 F N 5.722 125.700 119.950 0.046 0.000 2.449 69 F HA 0.347 4.884 4.527 0.017 0.000 0.344 69 F C -1.719 174.107 175.800 0.042 0.000 1.180 69 F CA -2.101 55.925 58.000 0.043 0.000 1.209 69 F CB 0.998 40.025 39.000 0.045 0.000 1.440 69 F HN 0.297 nan 8.300 nan 0.000 0.526 70 P HA 0.181 nan 4.420 nan 0.000 0.269 70 P C 0.364 177.735 177.300 0.118 0.000 1.215 70 P CA 0.128 63.295 63.100 0.111 0.000 0.780 70 P CB 1.426 33.166 31.700 0.066 0.000 0.898 71 G N 0.779 109.639 108.800 0.100 0.000 2.702 71 G HA2 0.542 4.513 3.960 0.018 0.000 0.254 71 G HA3 0.542 4.513 3.960 0.018 0.000 0.254 71 G C -0.291 174.651 174.900 0.070 0.000 1.380 71 G CA -0.384 44.769 45.100 0.088 0.000 1.042 71 G HN 0.662 nan 8.290 nan 0.000 0.557 72 T N -3.506 111.084 114.554 0.061 0.000 2.899 72 T HA 0.449 4.809 4.350 0.018 0.000 0.284 72 T C 1.259 175.985 174.700 0.043 0.000 1.004 72 T CA 0.757 62.883 62.100 0.044 0.000 1.043 72 T CB 1.037 69.923 68.868 0.029 0.000 1.013 72 T HN 2.174 nan 8.240 nan 0.000 0.518 73 G N 1.142 109.957 108.800 0.026 0.000 2.305 73 G HA2 -0.204 3.766 3.960 0.018 0.000 0.287 73 G HA3 -0.204 3.766 3.960 0.018 0.000 0.287 73 G C -0.021 174.907 174.900 0.046 0.000 1.036 73 G CA -0.045 45.067 45.100 0.019 0.000 0.887 73 G HN 0.891 nan 8.290 nan 0.000 0.505 74 E N 0.874 121.105 120.200 0.051 0.000 2.414 74 E HA 0.154 4.514 4.350 0.018 0.000 0.263 74 E C -1.645 174.991 176.600 0.061 0.000 1.000 74 E CA -1.237 55.199 56.400 0.060 0.000 0.914 74 E CB 0.662 30.393 29.700 0.051 0.000 0.948 74 E HN 0.353 nan 8.360 nan 0.000 0.444 75 P HA 0.086 nan 4.420 nan 0.000 0.271 75 P C 0.135 177.479 177.300 0.072 0.000 1.216 75 P CA 0.061 63.211 63.100 0.083 0.000 0.771 75 P CB 0.725 32.482 31.700 0.096 0.000 0.864 76 R N 1.687 122.235 120.500 0.081 0.000 2.153 76 R HA 0.189 4.539 4.340 0.018 0.000 0.218 76 R C 1.380 177.733 176.300 0.088 0.000 1.072 76 R CA 1.169 57.315 56.100 0.077 0.000 0.990 76 R CB -0.039 30.310 30.300 0.081 0.000 0.889 76 R HN 0.683 nan 8.270 nan 0.000 0.452 77 G N -0.805 108.061 108.800 0.109 0.000 2.570 77 G HA2 0.127 4.097 3.960 0.018 0.000 0.310 77 G HA3 0.127 4.097 3.960 0.018 0.000 0.310 77 G C -0.253 174.703 174.900 0.093 0.000 1.266 77 G CA -0.694 44.471 45.100 0.108 0.000 0.825 77 G HN -0.019 nan 8.290 nan 0.000 0.483 78 I N -0.345 120.240 120.570 0.024 0.000 2.264 78 I HA 0.040 4.221 4.170 0.018 0.000 0.248 78 I C 2.252 178.311 176.117 -0.095 0.000 1.111 78 I CA 1.553 62.813 61.300 -0.066 0.000 1.382 78 I CB -0.415 37.461 38.000 -0.207 0.000 1.060 78 I HN 0.378 nan 8.210 nan 0.000 0.418 79 F N 0.741 120.756 119.950 0.109 0.000 2.186 79 F HA -0.167 4.371 4.527 0.018 0.000 0.299 79 F C 2.318 178.175 175.800 0.095 0.000 1.090 79 F CA 1.532 59.592 58.000 0.099 0.000 1.307 79 F CB -0.901 38.148 39.000 0.081 0.000 1.019 79 F HN 0.115 nan 8.300 nan 0.000 0.489 80 D N 0.132 120.680 120.400 0.246 0.000 2.117 80 D HA -0.110 4.541 4.640 0.018 0.000 0.198 80 D C 2.130 178.523 176.300 0.156 0.000 0.982 80 D CA 1.040 55.149 54.000 0.182 0.000 0.828 80 D CB -0.246 40.640 40.800 0.144 0.000 0.967 80 D HN 0.215 nan 8.370 nan 0.000 0.464 81 K N 0.208 120.684 120.400 0.128 0.000 2.097 81 K HA -0.062 4.268 4.320 0.018 0.000 0.206 81 K C 2.261 178.917 176.600 0.093 0.000 1.049 81 K CA 0.593 56.942 56.287 0.103 0.000 0.933 81 K CB -0.099 32.458 32.500 0.094 0.000 0.717 81 K HN 0.170 nan 8.250 nan 0.000 0.442 82 L N 1.067 122.352 121.223 0.105 0.000 2.046 82 L HA -0.212 4.139 4.340 0.018 0.000 0.208 82 L C 1.893 178.813 176.870 0.083 0.000 1.077 82 L CA 1.086 55.982 54.840 0.093 0.000 0.747 82 L CB -0.506 41.633 42.059 0.133 0.000 0.896 82 L HN 0.166 nan 8.230 nan 0.000 0.432 83 D N 0.187 120.666 120.400 0.130 0.000 2.123 83 D HA -0.191 4.459 4.640 0.018 0.000 0.196 83 D C 1.756 178.132 176.300 0.127 0.000 0.992 83 D CA 1.325 55.408 54.000 0.138 0.000 0.833 83 D CB -0.238 40.675 40.800 0.189 0.000 0.954 83 D HN 0.301 nan 8.370 nan 0.000 0.455 84 D N -0.436 120.051 120.400 0.145 0.000 2.178 84 D HA -0.070 4.581 4.640 0.018 0.000 0.202 84 D C 2.092 178.379 176.300 -0.021 0.000 0.974 84 D CA 0.361 54.425 54.000 0.106 0.000 0.841 84 D CB -0.456 40.436 40.800 0.153 0.000 0.953 84 D HN 0.217 nan 8.370 nan 0.000 0.478 85 C N 0.888 120.180 119.300 -0.013 0.000 2.435 85 C HA 0.032 4.502 4.460 0.018 0.000 0.279 85 C C 2.842 177.780 174.990 -0.088 0.000 1.321 85 C CA 0.590 59.572 59.018 -0.059 0.000 1.752 85 C CB -0.928 26.782 27.740 -0.049 0.000 1.959 85 C HN 0.358 nan 8.230 nan 0.000 0.500 86 A N 0.301 123.077 122.820 -0.072 0.000 1.940 86 A HA -0.109 4.221 4.320 0.018 0.000 0.219 86 A C 2.250 179.766 177.584 -0.114 0.000 1.176 86 A CA 2.109 54.090 52.037 -0.094 0.000 0.631 86 A CB -0.626 18.334 19.000 -0.067 0.000 0.814 86 A HN 0.378 nan 8.150 nan 0.000 0.446 87 V N 0.305 120.127 119.914 -0.153 0.000 2.261 87 V HA -0.284 3.846 4.120 0.018 0.000 0.246 87 V C 2.424 178.426 176.094 -0.153 0.000 1.047 87 V CA 2.085 64.261 62.300 -0.205 0.000 1.015 87 V CB -0.736 30.841 31.823 -0.410 0.000 0.642 87 V HN 0.596 nan 8.190 nan 0.000 0.446 88 I N 0.092 120.565 120.570 -0.162 0.000 2.151 88 I HA -0.333 3.848 4.170 0.018 0.000 0.243 88 I C 2.657 178.715 176.117 -0.099 0.000 1.080 88 I CA 2.082 63.296 61.300 -0.143 0.000 1.339 88 I CB -0.443 37.474 38.000 -0.139 0.000 1.039 88 I HN 0.376 nan 8.210 nan 0.000 0.409 89 Q N 1.115 120.856 119.800 -0.099 0.000 2.079 89 Q HA -0.247 4.104 4.340 0.018 0.000 0.200 89 Q C 2.133 178.094 176.000 -0.064 0.000 0.974 89 Q CA 1.711 57.459 55.803 -0.090 0.000 0.840 89 Q CB -0.375 28.287 28.738 -0.128 0.000 0.898 89 Q HN 0.489 nan 8.270 nan 0.000 0.430 90 Q N -0.583 119.181 119.800 -0.060 0.000 2.084 90 Q HA -0.132 4.218 4.340 0.018 0.000 0.202 90 Q C 1.876 177.881 176.000 0.009 0.000 0.978 90 Q CA 1.617 57.413 55.803 -0.013 0.000 0.844 90 Q CB -0.029 28.716 28.738 0.012 0.000 0.898 90 Q HN 0.524 nan 8.270 nan 0.000 0.426 91 L N -0.544 120.672 121.223 -0.012 0.000 2.209 91 L HA -0.031 4.320 4.340 0.018 0.000 0.207 91 L C 2.515 179.383 176.870 -0.003 0.000 1.094 91 L CA 1.433 56.272 54.840 -0.002 0.000 0.790 91 L CB -0.299 41.755 42.059 -0.009 0.000 0.932 91 L HN 0.366 nan 8.230 nan 0.000 0.447 92 T N -4.956 109.591 114.554 -0.013 0.000 3.040 92 T HA 0.057 4.417 4.350 0.018 0.000 0.252 92 T C 1.178 175.900 174.700 0.037 0.000 1.064 92 T CA -0.327 61.776 62.100 0.004 0.000 1.110 92 T CB 0.223 69.087 68.868 -0.006 0.000 0.921 92 T HN 0.096 nan 8.240 nan 0.000 0.480 93 R N 0.388 120.905 120.500 0.028 0.000 3.946 93 R HA -0.161 4.190 4.340 0.018 0.000 0.329 93 R C 0.889 177.279 176.300 0.149 0.000 1.209 93 R CA 0.905 57.038 56.100 0.055 0.000 0.909 93 R CB -2.403 27.944 30.300 0.079 0.000 1.355 93 R HN 0.714 nan 8.270 nan 0.000 0.539 94 A N -0.248 122.651 122.820 0.132 0.000 2.469 94 A HA 0.174 4.504 4.320 0.018 0.000 0.245 94 A C 0.878 178.566 177.584 0.173 0.000 1.221 94 A CA 0.812 53.001 52.037 0.254 0.000 0.946 94 A CB 0.457 19.562 19.000 0.175 0.000 1.049 94 A HN 0.285 nan 8.150 nan 0.000 0.529 95 T N -2.460 112.105 114.554 0.018 0.000 3.532 95 T HA 0.333 4.693 4.350 0.018 0.000 0.241 95 T C -1.822 172.786 174.700 -0.153 0.000 1.238 95 T CA -0.981 61.090 62.100 -0.047 0.000 1.405 95 T CB 0.880 69.721 68.868 -0.044 0.000 0.971 95 T HN 0.112 nan 8.240 nan 0.000 0.640 96 P HA 0.018 nan 4.420 nan 0.000 0.226 96 P C -0.220 176.908 177.300 -0.288 0.000 1.153 96 P CA 0.496 63.389 63.100 -0.345 0.000 0.777 96 P CB 0.249 31.601 31.700 -0.579 0.000 0.794 97 N N -0.337 118.231 118.700 -0.220 0.000 2.319 97 N HA 0.340 5.090 4.740 0.018 0.000 0.305 97 N C -0.852 174.585 175.510 -0.121 0.000 1.103 97 N CA -0.619 52.316 53.050 -0.191 0.000 0.815 97 N CB 2.711 41.123 38.487 -0.126 0.000 1.288 97 N HN -0.245 nan 8.380 nan 0.000 0.493 98 V N 0.717 120.569 119.914 -0.104 0.000 2.628 98 V HA 0.401 4.532 4.120 0.018 0.000 0.306 98 V C 0.041 176.226 176.094 0.151 0.000 1.045 98 V CA -0.688 61.618 62.300 0.009 0.000 0.905 98 V CB 1.886 33.731 31.823 0.037 0.000 0.997 98 V HN 0.598 nan 8.190 nan 0.000 0.436 99 S N 4.814 120.579 115.700 0.109 0.000 2.438 99 S HA 0.634 5.115 4.470 0.018 0.000 0.293 99 S C -0.477 174.320 174.600 0.328 0.000 1.141 99 S CA -0.441 57.884 58.200 0.208 0.000 1.080 99 S CB 0.849 64.162 63.200 0.188 0.000 0.978 99 S HN 0.391 nan 8.310 nan 0.000 0.479 100 L N 3.312 124.730 121.223 0.324 0.000 2.379 100 L HA 0.482 4.833 4.340 0.018 0.000 0.269 100 L C 0.312 177.407 176.870 0.374 0.000 1.084 100 L CA -0.070 54.964 54.840 0.324 0.000 0.802 100 L CB 0.543 42.673 42.059 0.118 0.000 1.175 100 L HN 0.624 nan 8.230 nan 0.000 0.448 101 H N 3.273 122.541 119.070 0.330 0.000 2.609 101 H HA 0.485 5.052 4.556 0.018 0.000 0.344 101 H C -1.200 174.163 175.328 0.058 0.000 1.040 101 H CA -0.547 55.593 56.048 0.154 0.000 1.216 101 H CB 1.579 31.438 29.762 0.161 0.000 1.529 101 H HN 0.220 nan 8.280 nan 0.000 0.519 102 I N 6.825 127.447 120.570 0.087 0.000 2.441 102 I HA 0.200 4.381 4.170 0.018 0.000 0.295 102 I C -1.687 174.475 176.117 0.075 0.000 0.994 102 I CA -2.655 58.696 61.300 0.086 0.000 1.144 102 I CB 1.816 39.825 38.000 0.016 0.000 1.314 102 I HN 0.459 nan 8.210 nan 0.000 0.445 103 P HA -0.015 nan 4.420 nan 0.000 0.253 103 P C 1.018 178.452 177.300 0.225 0.000 1.260 103 P CA 0.327 63.497 63.100 0.117 0.000 0.800 103 P CB 0.199 31.963 31.700 0.106 0.000 1.162 104 W N 1.730 123.101 121.300 0.119 0.000 2.338 104 W HA -0.094 4.576 4.660 0.017 0.000 0.304 104 W C 0.917 177.495 176.519 0.099 0.000 1.212 104 W CA 1.051 58.456 57.345 0.099 0.000 1.264 104 W CB -1.532 27.993 29.460 0.108 0.000 1.142 104 W HN 0.111 nan 8.180 nan 0.000 0.512 105 D N -0.266 120.337 120.400 0.339 0.000 2.427 105 D HA 0.025 4.675 4.640 0.018 0.000 0.224 105 D C 0.288 176.630 176.300 0.070 0.000 1.157 105 D CA 0.050 54.157 54.000 0.178 0.000 0.828 105 D CB -0.245 40.662 40.800 0.178 0.000 0.974 105 D HN 0.041 nan 8.370 nan 0.000 0.498 106 K N 1.255 121.714 120.400 0.097 0.000 2.484 106 K HA 0.299 4.629 4.320 0.018 0.000 0.280 106 K C -0.440 176.183 176.600 0.038 0.000 1.013 106 K CA 0.079 56.399 56.287 0.056 0.000 1.029 106 K CB 0.358 32.904 32.500 0.077 0.000 0.902 106 K HN 0.078 nan 8.250 nan 0.000 0.481 107 A N 3.613 126.444 122.820 0.018 0.000 2.544 107 A HA 0.178 4.508 4.320 0.018 0.000 0.291 107 A C -1.673 175.951 177.584 0.067 0.000 1.055 107 A CA -0.907 51.166 52.037 0.061 0.000 0.651 107 A CB 0.612 19.602 19.000 -0.017 0.000 1.296 107 A HN 0.804 nan 8.150 nan 0.000 0.431 108 D N 0.973 121.455 120.400 0.137 0.000 2.389 108 D HA 0.340 4.990 4.640 0.018 0.000 0.263 108 D C -1.473 174.878 176.300 0.086 0.000 1.255 108 D CA -0.736 53.327 54.000 0.105 0.000 0.914 108 D CB 0.855 41.729 40.800 0.123 0.000 1.116 108 D HN 0.125 nan 8.370 nan 0.000 0.502 109 P HA -0.218 nan 4.420 nan 0.000 0.216 109 P C 0.805 178.121 177.300 0.027 0.000 1.153 109 P CA 1.631 64.722 63.100 -0.016 0.000 0.858 109 P CB 0.160 31.845 31.700 -0.026 0.000 0.789 110 K N -0.245 120.186 120.400 0.053 0.000 2.063 110 K HA -0.180 4.150 4.320 0.018 0.000 0.208 110 K C 2.070 178.737 176.600 0.111 0.000 1.048 110 K CA 1.453 57.782 56.287 0.069 0.000 0.928 110 K CB -0.413 32.120 32.500 0.055 0.000 0.713 110 K HN 0.305 nan 8.250 nan 0.000 0.442 111 E N 0.912 121.203 120.200 0.152 0.000 2.107 111 E HA -0.116 4.245 4.350 0.018 0.000 0.191 111 E C 2.125 178.941 176.600 0.361 0.000 0.982 111 E CA 0.697 57.236 56.400 0.232 0.000 0.809 111 E CB -0.069 29.796 29.700 0.275 0.000 0.756 111 E HN 0.213 nan 8.360 nan 0.000 0.459 112 L N 0.995 122.389 121.223 0.285 0.000 2.012 112 L HA -0.230 4.120 4.340 0.018 0.000 0.210 112 L C 2.566 179.619 176.870 0.304 0.000 1.073 112 L CA 1.172 56.129 54.840 0.194 0.000 0.748 112 L CB -0.380 41.605 42.059 -0.123 0.000 0.891 112 L HN 0.034 nan 8.230 nan 0.000 0.431 113 K N 0.563 121.095 120.400 0.220 0.000 2.057 113 K HA -0.148 4.183 4.320 0.018 0.000 0.207 113 K C 2.007 178.746 176.600 0.231 0.000 1.049 113 K CA 1.679 58.146 56.287 0.300 0.000 0.931 113 K CB -0.455 32.150 32.500 0.175 0.000 0.714 113 K HN 0.236 nan 8.250 nan 0.000 0.440 114 A N 0.731 123.658 122.820 0.179 0.000 1.865 114 A HA -0.190 4.141 4.320 0.018 0.000 0.217 114 A C 2.238 179.905 177.584 0.138 0.000 1.191 114 A CA 2.079 54.194 52.037 0.130 0.000 0.623 114 A CB -0.677 18.386 19.000 0.104 0.000 0.826 114 A HN 0.333 nan 8.150 nan 0.000 0.444 115 R N -0.034 120.593 120.500 0.212 0.000 2.081 115 R HA -0.056 4.295 4.340 0.018 0.000 0.235 115 R C 2.176 178.563 176.300 0.144 0.000 1.131 115 R CA 1.893 58.119 56.100 0.210 0.000 0.960 115 R CB -1.397 29.135 30.300 0.386 0.000 0.856 115 R HN 0.423 nan 8.270 nan 0.000 0.436 116 G N 0.302 109.208 108.800 0.176 0.000 2.433 116 G HA2 -0.256 3.714 3.960 0.018 0.000 0.216 116 G HA3 -0.256 3.714 3.960 0.018 0.000 0.216 116 G C 1.019 175.880 174.900 -0.065 0.000 1.186 116 G CA 1.016 46.109 45.100 -0.011 0.000 0.779 116 G HN 0.349 nan 8.290 nan 0.000 0.543 117 D N 1.188 121.587 120.400 -0.001 0.000 2.123 117 D HA -0.090 4.561 4.640 0.018 0.000 0.196 117 D C 2.806 179.080 176.300 -0.042 0.000 0.992 117 D CA 1.329 55.313 54.000 -0.027 0.000 0.833 117 D CB -0.485 40.322 40.800 0.011 0.000 0.954 117 D HN 0.326 nan 8.370 nan 0.000 0.455 118 A N 0.491 123.302 122.820 -0.015 0.000 1.972 118 A HA -0.075 4.256 4.320 0.018 0.000 0.219 118 A C 2.263 179.803 177.584 -0.073 0.000 1.169 118 A CA 0.794 52.812 52.037 -0.031 0.000 0.635 118 A CB -0.522 18.478 19.000 0.000 0.000 0.810 118 A HN 0.220 nan 8.150 nan 0.000 0.446 119 L N -1.455 119.725 121.223 -0.073 0.000 2.567 119 L HA 0.229 4.580 4.340 0.018 0.000 0.225 119 L C 1.485 178.257 176.870 -0.163 0.000 1.119 119 L CA 0.455 55.228 54.840 -0.111 0.000 0.871 119 L CB -0.098 41.919 42.059 -0.069 0.000 1.036 119 L HN 0.544 nan 8.230 nan 0.000 0.459 120 G N 1.161 109.864 108.800 -0.161 0.000 2.182 120 G HA2 -0.255 3.716 3.960 0.018 0.000 0.248 120 G HA3 -0.255 3.716 3.960 0.018 0.000 0.248 120 G C -0.185 174.587 174.900 -0.214 0.000 1.042 120 G CA -0.073 44.918 45.100 -0.181 0.000 0.775 120 G HN 0.223 nan 8.290 nan 0.000 0.501 121 L N -0.416 120.661 121.223 -0.243 0.000 2.362 121 L HA 0.823 5.174 4.340 0.018 0.000 0.271 121 L C 0.963 177.544 176.870 -0.483 0.000 1.002 121 L CA -0.550 54.088 54.840 -0.337 0.000 0.818 121 L CB 2.042 43.902 42.059 -0.332 0.000 1.298 121 L HN 0.242 nan 8.230 nan 0.000 0.420 122 G N 0.573 109.070 108.800 -0.505 0.000 2.887 122 G HA2 0.743 4.713 3.960 0.018 0.000 0.277 122 G HA3 0.743 4.713 3.960 0.018 0.000 0.277 122 G C -1.568 172.890 174.900 -0.737 0.000 1.346 122 G CA -0.375 44.408 45.100 -0.528 0.000 1.058 122 G HN 0.253 nan 8.290 nan 0.000 0.535 123 F N -0.104 119.814 119.950 -0.053 0.000 2.518 123 F HA 0.380 4.917 4.527 0.018 0.000 0.323 123 F C 0.342 176.107 175.800 -0.058 0.000 1.129 123 F CA -0.946 57.029 58.000 -0.041 0.000 0.920 123 F CB 2.217 41.202 39.000 -0.025 0.000 1.160 123 F HN 0.379 nan 8.300 nan 0.000 0.440 124 D N 1.123 121.608 120.400 0.141 0.000 2.446 124 D HA 0.517 5.168 4.640 0.018 0.000 0.288 124 D C -0.068 176.259 176.300 0.046 0.000 1.195 124 D CA -0.227 53.813 54.000 0.066 0.000 1.095 124 D CB 1.241 42.089 40.800 0.080 0.000 1.153 124 D HN 0.610 nan 8.370 nan 0.000 0.568 125 A N 0.641 123.500 122.820 0.064 0.000 2.531 125 A HA 0.173 4.503 4.320 0.018 0.000 0.236 125 A C 0.567 178.199 177.584 0.081 0.000 1.062 125 A CA 0.083 52.143 52.037 0.039 0.000 0.760 125 A CB 0.076 19.195 19.000 0.199 0.000 0.995 125 A HN 0.405 nan 8.150 nan 0.000 0.501 126 M N 2.186 121.797 119.600 0.018 0.000 2.241 126 M HA 0.203 4.694 4.480 0.018 0.000 0.335 126 M C 0.024 176.349 176.300 0.041 0.000 1.122 126 M CA 0.188 55.519 55.300 0.052 0.000 1.164 126 M CB 0.230 32.878 32.600 0.081 0.000 1.459 126 M HN 0.664 nan 8.290 nan 0.000 0.461 127 N N 0.972 119.631 118.700 -0.069 0.000 2.399 127 N HA 0.315 5.066 4.740 0.018 0.000 0.284 127 N C -0.866 174.404 175.510 -0.400 0.000 1.025 127 N CA -0.223 52.662 53.050 -0.275 0.000 0.885 127 N CB 1.852 39.972 38.487 -0.611 0.000 1.339 127 N HN 0.626 nan 8.380 nan 0.000 0.487 128 S N 1.519 117.114 115.700 -0.175 0.000 2.652 128 S HA 0.339 4.819 4.470 0.018 0.000 0.270 128 S C -0.005 174.591 174.600 -0.007 0.000 1.243 128 S CA -0.712 57.488 58.200 0.000 0.000 0.999 128 S CB 1.537 64.782 63.200 0.074 0.000 0.973 128 S HN 0.556 nan 8.310 nan 0.000 0.544 129 N N 0.749 119.437 118.700 -0.021 0.000 2.617 129 N HA 0.251 5.002 4.740 0.018 0.000 0.263 129 N C -0.588 174.437 175.510 -0.808 0.000 1.074 129 N CA -0.392 52.298 53.050 -0.600 0.000 0.841 129 N CB 1.229 39.225 38.487 -0.819 0.000 1.221 129 N HN 0.847 nan 8.380 nan 0.000 0.529 130 T N -0.029 114.113 114.554 -0.687 0.000 3.331 130 T HA 0.218 4.579 4.350 0.018 0.000 0.282 130 T C 0.446 174.771 174.700 -0.624 0.000 1.010 130 T CA -0.488 61.074 62.100 -0.897 0.000 0.928 130 T CB -1.195 67.054 68.868 -1.031 0.000 1.154 130 T HN 0.261 nan 8.240 nan 0.000 0.516 131 F N 0.468 120.255 119.950 -0.272 0.000 2.661 131 F HA 0.655 5.193 4.527 0.018 0.000 0.306 131 F C 0.141 175.942 175.800 0.001 0.000 1.094 131 F CA -1.077 56.815 58.000 -0.179 0.000 1.254 131 F CB -0.195 38.658 39.000 -0.245 0.000 1.040 131 F HN 0.301 nan 8.300 nan 0.000 0.562 132 S N -1.240 114.402 115.700 -0.097 0.000 2.547 132 S HA 0.492 4.973 4.470 0.018 0.000 0.270 132 S C -1.743 172.878 174.600 0.036 0.000 1.150 132 S CA -0.953 57.268 58.200 0.035 0.000 0.850 132 S CB 2.111 65.343 63.200 0.054 0.000 1.118 132 S HN 0.009 nan 8.310 nan 0.000 0.461 133 D N 1.126 121.539 120.400 0.022 0.000 2.175 133 D HA 0.710 5.361 4.640 0.018 0.000 0.248 133 D C -0.017 176.262 176.300 -0.035 0.000 1.047 133 D CA -0.053 53.914 54.000 -0.054 0.000 0.883 133 D CB 1.756 42.501 40.800 -0.092 0.000 1.180 133 D HN 0.866 nan 8.370 nan 0.000 0.438 134 A N 2.443 125.227 122.820 -0.060 0.000 2.306 134 A HA 0.650 4.981 4.320 0.018 0.000 0.330 134 A C -2.385 175.179 177.584 -0.033 0.000 1.146 134 A CA -1.410 50.614 52.037 -0.023 0.000 0.827 134 A CB 0.380 19.368 19.000 -0.019 0.000 1.178 134 A HN 0.323 nan 8.150 nan 0.000 0.490 135 P HA 0.308 nan 4.420 nan 0.000 0.265 135 P C 0.969 178.250 177.300 -0.032 0.000 1.193 135 P CA 1.857 64.946 63.100 -0.018 0.000 0.765 135 P CB 0.700 32.400 31.700 -0.000 0.000 0.823 136 G N 1.527 110.300 108.800 -0.046 0.000 2.179 136 G HA2 -0.303 3.667 3.960 0.018 0.000 0.260 136 G HA3 -0.303 3.667 3.960 0.018 0.000 0.260 136 G C 0.333 175.182 174.900 -0.086 0.000 0.977 136 G CA -0.085 44.981 45.100 -0.056 0.000 0.641 136 G HN 0.653 nan 8.290 nan 0.000 0.533 137 Q N 0.371 120.108 119.800 -0.106 0.000 2.263 137 Q HA 0.519 4.870 4.340 0.018 0.000 0.289 137 Q C 1.781 177.657 176.000 -0.207 0.000 1.061 137 Q CA 0.681 56.391 55.803 -0.156 0.000 0.927 137 Q CB 0.698 29.316 28.738 -0.199 0.000 1.154 137 Q HN 0.739 nan 8.270 nan 0.000 0.378 138 A N 5.272 127.938 122.820 -0.257 0.000 1.873 138 A HA -0.091 4.239 4.320 0.018 0.000 0.215 138 A C 0.211 177.432 177.584 -0.605 0.000 1.186 138 A CA 1.096 52.876 52.037 -0.429 0.000 0.616 138 A CB -0.042 18.654 19.000 -0.506 0.000 0.823 138 A HN 0.806 nan 8.150 nan 0.000 0.442 139 H N -0.751 118.190 119.070 -0.214 0.000 2.529 139 H HA 0.446 5.012 4.556 0.018 0.000 0.348 139 H C -0.716 174.357 175.328 -0.425 0.000 1.079 139 H CA -0.516 55.377 56.048 -0.258 0.000 1.198 139 H CB 1.509 31.124 29.762 -0.245 0.000 1.521 139 H HN 0.244 nan 8.280 nan 0.000 0.514 140 S N 1.751 117.333 115.700 -0.197 0.000 2.584 140 S HA 0.114 4.595 4.470 0.018 0.000 0.273 140 S C 0.052 174.536 174.600 -0.193 0.000 1.311 140 S CA -0.432 57.616 58.200 -0.254 0.000 1.034 140 S CB 0.265 63.405 63.200 -0.101 0.000 0.939 140 S HN 0.445 nan 8.310 nan 0.000 0.513 141 Y N 2.770 123.071 120.300 0.001 0.000 2.532 141 Y HA 0.302 4.863 4.550 0.018 0.000 0.283 141 Y C 1.797 177.711 175.900 0.023 0.000 1.181 141 Y CA -0.480 57.642 58.100 0.036 0.000 1.256 141 Y CB -0.483 37.960 38.460 -0.028 0.000 1.112 141 Y HN 0.723 nan 8.280 nan 0.000 0.521 142 K N -0.005 120.424 120.400 0.047 0.000 2.074 142 K HA -0.222 4.109 4.320 0.018 0.000 0.209 142 K C 0.315 176.773 176.600 -0.238 0.000 1.048 142 K CA 1.910 58.087 56.287 -0.183 0.000 0.926 142 K CB -0.163 32.072 32.500 -0.441 0.000 0.713 142 K HN 0.320 nan 8.250 nan 0.000 0.444 143 Y N -0.320 120.082 120.300 0.169 0.000 2.524 143 Y HA 0.339 4.900 4.550 0.017 0.000 0.266 143 Y C 0.642 176.536 175.900 -0.010 0.000 1.180 143 Y CA 0.170 58.288 58.100 0.029 0.000 1.244 143 Y CB 1.112 39.509 38.460 -0.104 0.000 1.125 143 Y HN 0.300 nan 8.280 nan 0.000 0.524 144 G N -0.684 108.279 108.800 0.272 0.000 2.354 144 G HA2 0.219 4.190 3.960 0.018 0.000 0.582 144 G HA3 0.219 4.190 3.960 0.018 0.000 0.582 144 G C -0.016 175.102 174.900 0.364 0.000 1.316 144 G CA -0.228 45.008 45.100 0.226 0.000 0.995 144 G HN 0.270 nan 8.290 nan 0.000 0.573 145 S N -1.269 114.528 115.700 0.161 0.000 4.163 145 S HA 0.350 4.831 4.470 0.018 0.000 0.164 145 S C 2.015 176.650 174.600 0.058 0.000 0.896 145 S CA 0.591 58.806 58.200 0.025 0.000 1.125 145 S CB -0.249 62.632 63.200 -0.531 0.000 1.698 145 S HN 0.880 nan 8.310 nan 0.000 0.817 146 L N 2.782 123.998 121.223 -0.012 0.000 2.265 146 L HA 0.069 4.419 4.340 0.018 0.000 0.215 146 L C 2.069 178.994 176.870 0.090 0.000 1.117 146 L CA 1.464 56.311 54.840 0.011 0.000 0.782 146 L CB -0.458 41.576 42.059 -0.042 0.000 0.914 146 L HN 0.711 nan 8.230 nan 0.000 0.441 147 S N -3.214 112.582 115.700 0.160 0.000 2.650 147 S HA 0.059 4.540 4.470 0.018 0.000 0.240 147 S C 0.637 175.332 174.600 0.158 0.000 1.007 147 S CA -0.628 57.677 58.200 0.174 0.000 0.984 147 S CB -0.295 63.032 63.200 0.212 0.000 0.910 147 S HN 0.292 nan 8.310 nan 0.000 0.509 148 H N 2.754 121.874 119.070 0.082 0.000 2.852 148 H HA 0.074 4.640 4.556 0.017 0.000 0.362 148 H C 1.572 176.935 175.328 0.058 0.000 1.122 148 H CA 1.678 57.781 56.048 0.092 0.000 1.419 148 H CB 1.476 31.306 29.762 0.114 0.000 1.401 148 H HN 0.442 nan 8.280 nan 0.000 0.609 149 T N 0.895 115.508 114.554 0.097 0.000 2.995 149 T HA -0.144 4.216 4.350 0.018 0.000 0.269 149 T C 0.923 175.743 174.700 0.201 0.000 1.091 149 T CA 0.525 62.692 62.100 0.112 0.000 1.128 149 T CB -0.066 68.799 68.868 -0.004 0.000 0.891 149 T HN 0.418 nan 8.240 nan 0.000 0.492 150 N N 1.082 120.043 118.700 0.435 0.000 2.408 150 N HA 0.538 5.289 4.740 0.018 0.000 0.257 150 N C 1.133 176.634 175.510 -0.015 0.000 1.064 150 N CA 0.298 53.422 53.050 0.123 0.000 0.952 150 N CB 1.087 39.570 38.487 -0.008 0.000 1.093 150 N HN 0.199 nan 8.380 nan 0.000 0.490 151 A N 4.069 126.867 122.820 -0.036 0.000 1.917 151 A HA -0.174 4.157 4.320 0.018 0.000 0.219 151 A C 2.092 179.601 177.584 -0.125 0.000 1.182 151 A CA 2.060 54.063 52.037 -0.058 0.000 0.633 151 A CB -1.220 17.754 19.000 -0.043 0.000 0.819 151 A HN 0.779 nan 8.150 nan 0.000 0.448 152 A N -1.271 121.416 122.820 -0.221 0.000 1.972 152 A HA -0.078 4.252 4.320 0.018 0.000 0.219 152 A C 2.276 179.587 177.584 -0.455 0.000 1.169 152 A CA 2.279 54.108 52.037 -0.346 0.000 0.635 152 A CB -1.133 17.560 19.000 -0.511 0.000 0.810 152 A HN 0.458 nan 8.150 nan 0.000 0.446 153 T N -0.459 113.794 114.554 -0.503 0.000 2.812 153 T HA -0.088 4.273 4.350 0.018 0.000 0.264 153 T C 2.046 176.709 174.700 -0.062 0.000 1.042 153 T CA 1.302 63.198 62.100 -0.340 0.000 1.140 153 T CB -0.196 68.320 68.868 -0.588 0.000 0.870 153 T HN 0.514 nan 8.240 nan 0.000 0.445 154 R N 1.103 121.572 120.500 -0.051 0.000 2.081 154 R HA 0.060 4.411 4.340 0.018 0.000 0.235 154 R C 2.824 179.121 176.300 -0.004 0.000 1.131 154 R CA 1.246 57.351 56.100 0.008 0.000 0.960 154 R CB -0.479 29.826 30.300 0.008 0.000 0.856 154 R HN 0.351 nan 8.270 nan 0.000 0.436 155 A N 1.180 123.983 122.820 -0.029 0.000 1.933 155 A HA -0.243 4.088 4.320 0.018 0.000 0.218 155 A C 2.129 179.725 177.584 0.020 0.000 1.175 155 A CA 1.398 53.425 52.037 -0.017 0.000 0.628 155 A CB -0.488 18.494 19.000 -0.030 0.000 0.814 155 A HN 0.392 nan 8.150 nan 0.000 0.444 156 Q N -0.505 119.325 119.800 0.050 0.000 2.079 156 Q HA -0.106 4.245 4.340 0.018 0.000 0.200 156 Q C 2.147 178.244 176.000 0.161 0.000 0.974 156 Q CA 1.545 57.418 55.803 0.116 0.000 0.840 156 Q CB -0.338 28.497 28.738 0.163 0.000 0.898 156 Q HN 0.582 nan 8.270 nan 0.000 0.430 157 A N 0.012 122.931 122.820 0.165 0.000 1.930 157 A HA -0.105 4.225 4.320 0.018 0.000 0.217 157 A C 2.195 179.807 177.584 0.047 0.000 1.175 157 A CA 1.383 53.470 52.037 0.084 0.000 0.627 157 A CB -0.631 18.333 19.000 -0.060 0.000 0.815 157 A HN 0.305 nan 8.150 nan 0.000 0.443 158 V N 0.031 119.955 119.914 0.015 0.000 2.358 158 V HA -0.226 3.904 4.120 0.018 0.000 0.246 158 V C 2.619 178.706 176.094 -0.011 0.000 1.047 158 V CA 2.403 64.692 62.300 -0.019 0.000 1.035 158 V CB -0.617 31.184 31.823 -0.038 0.000 0.658 158 V HN 0.723 nan 8.190 nan 0.000 0.452 159 E N -0.037 120.171 120.200 0.014 0.000 2.077 159 E HA -0.268 4.093 4.350 0.018 0.000 0.193 159 E C 2.226 178.832 176.600 0.009 0.000 0.989 159 E CA 1.709 58.111 56.400 0.004 0.000 0.800 159 E CB -0.502 29.211 29.700 0.023 0.000 0.746 159 E HN 0.746 nan 8.360 nan 0.000 0.452 160 H N 0.177 119.235 119.070 -0.022 0.000 2.353 160 H HA -0.069 4.497 4.556 0.017 0.000 0.300 160 H C 1.612 176.905 175.328 -0.058 0.000 1.090 160 H CA 1.642 57.672 56.048 -0.030 0.000 1.327 160 H CB 0.018 29.773 29.762 -0.012 0.000 1.383 160 H HN 0.209 nan 8.280 nan 0.000 0.508 161 N N 0.674 119.301 118.700 -0.122 0.000 2.166 161 N HA -0.108 4.642 4.740 0.018 0.000 0.186 161 N C 2.298 177.691 175.510 -0.196 0.000 1.019 161 N CA 0.876 53.824 53.050 -0.171 0.000 0.856 161 N CB 0.011 38.458 38.487 -0.067 0.000 0.993 161 N HN 0.398 nan 8.380 nan 0.000 0.426 162 L N 1.341 122.467 121.223 -0.163 0.000 2.141 162 L HA -0.100 4.251 4.340 0.018 0.000 0.209 162 L C 2.099 178.853 176.870 -0.193 0.000 1.094 162 L CA 0.987 55.721 54.840 -0.176 0.000 0.763 162 L CB -0.321 41.656 42.059 -0.137 0.000 0.908 162 L HN 0.140 nan 8.230 nan 0.000 0.437 163 E N -0.503 119.580 120.200 -0.195 0.000 2.106 163 E HA -0.202 4.158 4.350 0.018 0.000 0.192 163 E C 2.332 178.813 176.600 -0.199 0.000 0.984 163 E CA 1.416 57.707 56.400 -0.181 0.000 0.806 163 E CB -0.149 29.449 29.700 -0.169 0.000 0.750 163 E HN 0.538 nan 8.360 nan 0.000 0.458 164 C N 0.677 119.814 119.300 -0.271 0.000 2.425 164 C HA -0.095 4.375 4.460 0.018 0.000 0.277 164 C C 2.570 177.520 174.990 -0.065 0.000 1.280 164 C CA 0.314 59.220 59.018 -0.187 0.000 1.744 164 C CB -0.743 26.866 27.740 -0.218 0.000 1.989 164 C HN 0.396 nan 8.230 nan 0.000 0.491 165 I N 0.605 121.087 120.570 -0.147 0.000 2.315 165 I HA -0.147 4.034 4.170 0.018 0.000 0.248 165 I C 2.574 178.528 176.117 -0.272 0.000 1.117 165 I CA 1.244 62.354 61.300 -0.317 0.000 1.404 165 I CB -0.525 37.123 38.000 -0.587 0.000 1.071 165 I HN 0.314 nan 8.210 nan 0.000 0.419 166 E N 0.726 120.806 120.200 -0.201 0.000 2.106 166 E HA -0.155 4.205 4.350 0.018 0.000 0.192 166 E C 2.275 178.838 176.600 -0.061 0.000 0.984 166 E CA 1.099 57.414 56.400 -0.140 0.000 0.806 166 E CB -0.084 29.543 29.700 -0.122 0.000 0.750 166 E HN 0.391 nan 8.360 nan 0.000 0.458 167 I N 0.403 120.945 120.570 -0.047 0.000 2.252 167 I HA -0.128 4.053 4.170 0.018 0.000 0.245 167 I C 2.395 178.520 176.117 0.014 0.000 1.102 167 I CA 1.302 62.583 61.300 -0.032 0.000 1.385 167 I CB -1.627 36.340 38.000 -0.055 0.000 1.064 167 I HN 0.067 nan 8.210 nan 0.000 0.414 168 G N 0.991 109.868 108.800 0.128 0.000 2.422 168 G HA2 -0.233 3.738 3.960 0.018 0.000 0.218 168 G HA3 -0.233 3.738 3.960 0.018 0.000 0.218 168 G C 1.762 176.869 174.900 0.346 0.000 1.146 168 G CA 0.345 45.611 45.100 0.276 0.000 0.769 168 G HN 0.353 nan 8.290 nan 0.000 0.547 169 K N 0.517 121.114 120.400 0.328 0.000 2.211 169 K HA 0.091 4.422 4.320 0.018 0.000 0.203 169 K C 2.731 179.405 176.600 0.123 0.000 1.050 169 K CA 0.800 57.235 56.287 0.247 0.000 0.945 169 K CB -0.062 32.468 32.500 0.049 0.000 0.732 169 K HN 0.301 nan 8.250 nan 0.000 0.451 170 A N 1.486 124.346 122.820 0.067 0.000 2.072 170 A HA -0.016 4.314 4.320 0.018 0.000 0.216 170 A C 1.923 179.530 177.584 0.038 0.000 1.156 170 A CA 0.659 52.717 52.037 0.035 0.000 0.701 170 A CB -0.367 18.636 19.000 0.006 0.000 0.816 170 A HN 0.421 nan 8.150 nan 0.000 0.458 171 I N -6.091 114.493 120.570 0.023 0.000 4.057 171 I HA 0.511 4.691 4.170 0.018 0.000 0.334 171 I C 1.107 177.326 176.117 0.169 0.000 1.308 171 I CA 0.650 61.969 61.300 0.032 0.000 1.125 171 I CB 0.491 38.317 38.000 -0.289 0.000 1.034 171 I HN 0.297 nan 8.210 nan 0.000 0.401 172 G N 1.638 110.515 108.800 0.129 0.000 2.168 172 G HA2 -0.245 3.725 3.960 0.018 0.000 0.197 172 G HA3 -0.245 3.725 3.960 0.018 0.000 0.197 172 G C 0.263 175.190 174.900 0.045 0.000 0.997 172 G CA 0.191 45.359 45.100 0.114 0.000 0.658 172 G HN 0.536 nan 8.290 nan 0.000 0.513 173 S N -0.177 115.525 115.700 0.004 0.000 2.592 173 S HA 0.623 5.104 4.470 0.018 0.000 0.271 173 S C 0.870 175.077 174.600 -0.655 0.000 1.326 173 S CA 0.155 58.222 58.200 -0.222 0.000 1.024 173 S CB 0.776 63.851 63.200 -0.209 0.000 0.921 173 S HN 0.184 nan 8.310 nan 0.000 0.527 174 K N 1.726 121.566 120.400 -0.933 0.000 2.706 174 K HA 0.487 4.818 4.320 0.018 0.000 0.203 174 K C -0.553 175.195 176.600 -1.420 0.000 1.102 174 K CA -0.072 55.378 56.287 -1.396 0.000 1.058 174 K CB 0.641 32.798 32.500 -0.572 0.000 0.779 174 K HN 0.606 nan 8.250 nan 0.000 0.483 175 A N 0.667 122.612 122.820 -1.458 0.000 2.608 175 A HA 0.667 4.998 4.320 0.018 0.000 0.292 175 A C -2.129 175.237 177.584 -0.363 0.000 1.066 175 A CA -0.732 50.873 52.037 -0.720 0.000 0.676 175 A CB 1.292 19.985 19.000 -0.513 0.000 1.277 175 A HN 0.107 nan 8.150 nan 0.000 0.413 176 L N 0.761 121.940 121.223 -0.073 0.000 2.381 176 L HA 0.780 5.130 4.340 0.018 0.000 0.274 176 L C -0.530 176.379 176.870 0.066 0.000 0.988 176 L CA 0.275 55.171 54.840 0.094 0.000 0.824 176 L CB 2.121 44.299 42.059 0.199 0.000 1.263 176 L HN 0.666 nan 8.230 nan 0.000 0.410 177 T N 4.456 119.097 114.554 0.146 0.000 2.767 177 T HA 0.600 4.960 4.350 0.018 0.000 0.284 177 T C -0.689 174.110 174.700 0.166 0.000 0.973 177 T CA -0.315 61.918 62.100 0.223 0.000 0.996 177 T CB 1.297 70.332 68.868 0.278 0.000 0.927 177 T HN 0.357 nan 8.240 nan 0.000 0.456 178 V N 4.404 124.431 119.914 0.188 0.000 2.326 178 V HA 0.443 4.573 4.120 0.018 0.000 0.281 178 V C -0.937 175.304 176.094 0.246 0.000 1.015 178 V CA -0.976 61.429 62.300 0.174 0.000 0.823 178 V CB 0.869 32.769 31.823 0.129 0.000 1.009 178 V HN 0.905 nan 8.190 nan 0.000 0.436 179 W N 8.396 129.757 121.300 0.102 0.000 2.600 179 W HA 0.812 5.483 4.660 0.018 0.000 0.325 179 W C -0.764 175.826 176.519 0.119 0.000 1.034 179 W CA -0.965 56.432 57.345 0.087 0.000 1.226 179 W CB 1.311 30.804 29.460 0.055 0.000 1.379 179 W HN 0.598 nan 8.180 nan 0.000 0.466 180 I N 2.834 122.835 120.570 -0.948 0.000 2.892 180 I HA 0.804 4.985 4.170 0.018 0.000 0.306 180 I C 0.801 176.166 176.117 -1.252 0.000 1.078 180 I CA -1.167 59.609 61.300 -0.874 0.000 1.032 180 I CB 2.142 39.940 38.000 -0.338 0.000 1.229 180 I HN 0.637 nan 8.210 nan 0.000 0.435 181 G N 1.289 109.582 108.800 -0.847 0.000 2.939 181 G HA2 0.035 4.006 3.960 0.018 0.000 0.210 181 G HA3 0.035 4.006 3.960 0.018 0.000 0.210 181 G C 0.026 174.745 174.900 -0.302 0.000 1.160 181 G CA -0.123 44.632 45.100 -0.575 0.000 0.770 181 G HN 0.741 nan 8.290 nan 0.000 0.543 182 D N 0.932 121.185 120.400 -0.245 0.000 2.923 182 D HA 0.382 5.033 4.640 0.018 0.000 0.220 182 D C 0.936 177.175 176.300 -0.101 0.000 1.099 182 D CA 1.835 55.766 54.000 -0.115 0.000 0.807 182 D CB 0.638 41.400 40.800 -0.064 0.000 1.155 182 D HN 0.385 nan 8.370 nan 0.000 0.524 183 G N 0.139 108.916 108.800 -0.038 0.000 2.392 183 G HA2 0.530 4.500 3.960 0.018 0.000 0.260 183 G HA3 0.530 4.500 3.960 0.018 0.000 0.260 183 G C -1.354 173.584 174.900 0.063 0.000 1.226 183 G CA -0.141 44.953 45.100 -0.010 0.000 0.913 183 G HN 0.783 nan 8.290 nan 0.000 0.483 184 S N -1.265 114.499 115.700 0.106 0.000 2.588 184 S HA 0.650 5.131 4.470 0.018 0.000 0.275 184 S C -0.448 174.256 174.600 0.174 0.000 1.130 184 S CA -0.710 57.602 58.200 0.187 0.000 0.855 184 S CB 2.211 65.591 63.200 0.299 0.000 1.116 184 S HN 0.410 nan 8.310 nan 0.000 0.472 185 N N -0.436 118.320 118.700 0.094 0.000 2.205 185 N HA 0.425 5.175 4.740 0.018 0.000 0.201 185 N C -1.481 173.702 175.510 -0.544 0.000 1.128 185 N CA 0.187 53.130 53.050 -0.178 0.000 0.867 185 N CB 0.061 38.337 38.487 -0.352 0.000 0.996 185 N HN 0.578 nan 8.380 nan 0.000 0.503 186 F N -0.061 119.962 119.950 0.122 0.000 2.591 186 F HA 0.452 4.990 4.527 0.018 0.000 0.309 186 F C -2.291 173.290 175.800 -0.363 0.000 1.098 186 F CA -2.479 55.450 58.000 -0.118 0.000 0.937 186 F CB 1.809 40.775 39.000 -0.057 0.000 1.250 186 F HN -0.297 nan 8.300 nan 0.000 0.447 187 P HA 0.235 nan 4.420 nan 0.000 0.268 187 P C 0.664 177.852 177.300 -0.187 0.000 1.204 187 P CA 1.139 63.868 63.100 -0.619 0.000 0.768 187 P CB 0.737 32.126 31.700 -0.518 0.000 0.842 188 G N 2.248 110.963 108.800 -0.142 0.000 2.253 188 G HA2 -0.362 3.608 3.960 0.018 0.000 0.251 188 G HA3 -0.362 3.608 3.960 0.018 0.000 0.251 188 G C 1.227 176.089 174.900 -0.064 0.000 0.998 188 G CA 0.534 45.563 45.100 -0.118 0.000 0.621 188 G HN 0.573 nan 8.290 nan 0.000 0.524 189 Q N 0.453 120.260 119.800 0.012 0.000 2.096 189 Q HA 0.094 4.444 4.340 0.018 0.000 0.204 189 Q C 0.933 176.943 176.000 0.017 0.000 0.982 189 Q CA 1.774 57.607 55.803 0.051 0.000 0.850 189 Q CB -0.061 28.784 28.738 0.178 0.000 0.901 189 Q HN 0.571 nan 8.270 nan 0.000 0.422 190 S N 0.705 116.422 115.700 0.028 0.000 2.566 190 S HA 0.291 4.771 4.470 0.018 0.000 0.298 190 S C -0.891 173.653 174.600 -0.093 0.000 1.083 190 S CA -0.936 57.272 58.200 0.014 0.000 0.978 190 S CB 1.551 64.819 63.200 0.113 0.000 1.073 190 S HN 0.328 nan 8.310 nan 0.000 0.491 191 N N 1.740 120.403 118.700 -0.062 0.000 2.420 191 N HA 0.139 4.890 4.740 0.018 0.000 0.249 191 N C 0.318 175.845 175.510 0.028 0.000 1.033 191 N CA -0.330 52.655 53.050 -0.109 0.000 0.944 191 N CB 0.091 38.551 38.487 -0.045 0.000 1.113 191 N HN 0.389 nan 8.380 nan 0.000 0.502 192 F N 2.254 122.231 119.950 0.045 0.000 2.063 192 F HA -0.225 4.313 4.527 0.018 0.000 0.298 192 F C 2.451 178.283 175.800 0.055 0.000 1.105 192 F CA 1.343 59.358 58.000 0.024 0.000 1.215 192 F CB -1.292 37.703 39.000 -0.009 0.000 0.972 192 F HN 0.427 nan 8.300 nan 0.000 0.483 193 T N -0.045 114.667 114.554 0.263 0.000 2.737 193 T HA -0.133 4.227 4.350 0.018 0.000 0.265 193 T C 2.100 176.910 174.700 0.183 0.000 1.038 193 T CA 1.345 63.575 62.100 0.215 0.000 1.144 193 T CB -0.225 68.732 68.868 0.149 0.000 0.866 193 T HN 0.186 nan 8.240 nan 0.000 0.434 194 R N 1.063 121.636 120.500 0.121 0.000 2.081 194 R HA 0.019 4.370 4.340 0.018 0.000 0.235 194 R C 2.822 179.191 176.300 0.114 0.000 1.131 194 R CA 1.265 57.418 56.100 0.088 0.000 0.960 194 R CB -0.510 29.819 30.300 0.048 0.000 0.856 194 R HN 0.356 nan 8.270 nan 0.000 0.436 195 A N 1.038 123.945 122.820 0.145 0.000 1.877 195 A HA -0.204 4.127 4.320 0.018 0.000 0.216 195 A C 1.947 179.675 177.584 0.239 0.000 1.186 195 A CA 1.180 53.314 52.037 0.162 0.000 0.620 195 A CB -0.633 18.462 19.000 0.158 0.000 0.822 195 A HN 0.327 nan 8.150 nan 0.000 0.443 196 F N 1.144 121.135 119.950 0.067 0.000 2.171 196 F HA -0.104 4.433 4.527 0.017 0.000 0.300 196 F C 2.140 178.007 175.800 0.111 0.000 1.090 196 F CA 1.760 59.797 58.000 0.062 0.000 1.293 196 F CB -0.518 38.489 39.000 0.011 0.000 1.013 196 F HN 0.409 nan 8.300 nan 0.000 0.486 197 E N -0.202 120.029 120.200 0.053 0.000 2.077 197 E HA -0.223 4.138 4.350 0.018 0.000 0.193 197 E C 2.336 178.909 176.600 -0.044 0.000 0.989 197 E CA 1.268 57.624 56.400 -0.073 0.000 0.800 197 E CB -0.205 29.486 29.700 -0.014 0.000 0.746 197 E HN 0.429 nan 8.360 nan 0.000 0.452 198 R N -0.056 120.466 120.500 0.036 0.000 2.081 198 R HA -0.167 4.183 4.340 0.018 0.000 0.235 198 R C 2.371 178.696 176.300 0.043 0.000 1.131 198 R CA 1.432 57.554 56.100 0.038 0.000 0.960 198 R CB -0.468 29.875 30.300 0.073 0.000 0.856 198 R HN 0.289 nan 8.270 nan 0.000 0.436 199 Y N 1.696 121.979 120.300 -0.028 0.000 2.145 199 Y HA -0.178 4.382 4.550 0.017 0.000 0.286 199 Y C 1.963 177.802 175.900 -0.101 0.000 1.145 199 Y CA 1.442 59.526 58.100 -0.025 0.000 1.148 199 Y CB -0.266 38.234 38.460 0.068 0.000 0.981 199 Y HN -0.067 nan 8.280 nan 0.000 0.507 200 L N -0.743 120.411 121.223 -0.115 0.000 2.083 200 L HA -0.218 4.132 4.340 0.018 0.000 0.209 200 L C 2.839 179.566 176.870 -0.238 0.000 1.083 200 L CA 1.611 56.292 54.840 -0.264 0.000 0.752 200 L CB -0.789 41.043 42.059 -0.380 0.000 0.899 200 L HN 0.274 nan 8.230 nan 0.000 0.433 201 S N -0.373 115.222 115.700 -0.174 0.000 2.368 201 S HA -0.135 4.346 4.470 0.018 0.000 0.224 201 S C 2.103 176.620 174.600 -0.138 0.000 1.029 201 S CA 1.164 59.283 58.200 -0.134 0.000 0.988 201 S CB -0.019 63.127 63.200 -0.090 0.000 0.838 201 S HN 0.425 nan 8.310 nan 0.000 0.462 202 A N 1.789 124.512 122.820 -0.162 0.000 1.897 202 A HA 0.082 4.413 4.320 0.018 0.000 0.215 202 A C 2.249 179.712 177.584 -0.203 0.000 1.181 202 A CA 1.401 53.343 52.037 -0.159 0.000 0.620 202 A CB -0.577 18.335 19.000 -0.147 0.000 0.821 202 A HN 0.536 nan 8.150 nan 0.000 0.443 203 M N -0.236 119.164 119.600 -0.333 0.000 2.279 203 M HA -0.110 4.380 4.480 0.018 0.000 0.264 203 M C 2.388 178.606 176.300 -0.137 0.000 1.062 203 M CA 1.367 56.488 55.300 -0.298 0.000 1.099 203 M CB -1.309 31.005 32.600 -0.476 0.000 1.394 203 M HN 0.516 nan 8.290 nan 0.000 0.426 204 A N -0.002 122.732 122.820 -0.142 0.000 1.930 204 A HA -0.150 4.180 4.320 0.018 0.000 0.217 204 A C 2.058 179.629 177.584 -0.023 0.000 1.175 204 A CA 1.422 53.408 52.037 -0.085 0.000 0.627 204 A CB -0.536 18.393 19.000 -0.118 0.000 0.815 204 A HN 0.545 nan 8.150 nan 0.000 0.443 205 E N -0.348 119.818 120.200 -0.056 0.000 2.106 205 E HA -0.128 4.233 4.350 0.018 0.000 0.192 205 E C 1.795 178.370 176.600 -0.041 0.000 0.984 205 E CA 0.885 57.258 56.400 -0.045 0.000 0.806 205 E CB -0.161 29.503 29.700 -0.060 0.000 0.750 205 E HN 0.522 nan 8.360 nan 0.000 0.458 206 I N 0.398 120.939 120.570 -0.049 0.000 2.202 206 I HA -0.253 3.928 4.170 0.018 0.000 0.242 206 I C 2.292 178.383 176.117 -0.043 0.000 1.091 206 I CA 1.317 62.580 61.300 -0.062 0.000 1.368 206 I CB -1.129 36.830 38.000 -0.068 0.000 1.058 206 I HN 0.162 nan 8.210 nan 0.000 0.410 207 Y N 2.033 122.269 120.300 -0.106 0.000 2.207 207 Y HA -0.291 4.269 4.550 0.017 0.000 0.287 207 Y C 2.733 178.579 175.900 -0.090 0.000 1.156 207 Y CA 2.179 60.226 58.100 -0.089 0.000 1.182 207 Y CB -0.203 38.208 38.460 -0.081 0.000 0.979 207 Y HN 0.086 nan 8.280 nan 0.000 0.521 208 K N -0.648 119.812 120.400 0.100 0.000 2.147 208 K HA -0.101 4.229 4.320 0.018 0.000 0.205 208 K C 1.860 178.411 176.600 -0.081 0.000 1.049 208 K CA 1.345 57.649 56.287 0.028 0.000 0.936 208 K CB -0.538 31.970 32.500 0.012 0.000 0.722 208 K HN 0.417 nan 8.250 nan 0.000 0.446 209 G N 0.661 109.388 108.800 -0.122 0.000 3.088 209 G HA2 0.061 4.032 3.960 0.018 0.000 0.217 209 G HA3 0.061 4.032 3.960 0.018 0.000 0.217 209 G C -0.090 174.649 174.900 -0.269 0.000 1.159 209 G CA -0.418 44.577 45.100 -0.176 0.000 0.760 209 G HN 0.165 nan 8.290 nan 0.000 0.550 210 L N 1.802 122.842 121.223 -0.305 0.000 2.360 210 L HA 0.434 4.785 4.340 0.018 0.000 0.276 210 L C -2.090 174.554 176.870 -0.376 0.000 1.121 210 L CA -1.730 52.877 54.840 -0.387 0.000 0.845 210 L CB 0.974 42.776 42.059 -0.429 0.000 1.143 210 L HN -0.156 nan 8.230 nan 0.000 0.452 211 P HA 0.036 nan 4.420 nan 0.000 0.269 211 P C -0.464 176.745 177.300 -0.151 0.000 1.217 211 P CA -0.020 62.876 63.100 -0.340 0.000 0.783 211 P CB 0.518 31.891 31.700 -0.546 0.000 0.898 212 D N 0.329 120.678 120.400 -0.085 0.000 2.363 212 D HA -0.069 4.582 4.640 0.018 0.000 0.226 212 D C 0.499 176.816 176.300 0.029 0.000 1.020 212 D CA 0.795 54.772 54.000 -0.037 0.000 0.892 212 D CB -0.158 40.624 40.800 -0.030 0.000 0.900 212 D HN 0.440 nan 8.370 nan 0.000 0.531 213 D N -1.612 118.851 120.400 0.105 0.000 2.501 213 D HA -0.013 4.637 4.640 0.018 0.000 0.224 213 D C 0.004 176.443 176.300 0.231 0.000 1.202 213 D CA -0.449 53.638 54.000 0.144 0.000 0.829 213 D CB -0.434 40.448 40.800 0.137 0.000 1.023 213 D HN -0.016 nan 8.370 nan 0.000 0.499 214 W N 1.096 122.322 121.300 -0.124 0.000 2.736 214 W HA 0.526 5.198 4.660 0.020 0.000 0.355 214 W C 0.208 176.596 176.519 -0.219 0.000 1.102 214 W CA -0.726 56.520 57.345 -0.165 0.000 1.164 214 W CB 1.520 30.870 29.460 -0.183 0.000 1.422 214 W HN -0.418 nan 8.180 nan 0.000 0.572 215 K N 1.405 121.733 120.400 -0.119 0.000 2.328 215 K HA 0.655 4.986 4.320 0.018 0.000 0.246 215 K C -1.715 174.615 176.600 -0.450 0.000 0.955 215 K CA -1.297 54.798 56.287 -0.319 0.000 0.817 215 K CB 2.418 34.608 32.500 -0.517 0.000 1.208 215 K HN 0.254 nan 8.250 nan 0.000 0.432 216 L N 2.909 123.920 121.223 -0.353 0.000 2.319 216 L HA 0.490 4.840 4.340 0.018 0.000 0.281 216 L C -1.710 175.081 176.870 -0.131 0.000 1.005 216 L CA -0.265 54.448 54.840 -0.211 0.000 0.828 216 L CB 0.517 42.568 42.059 -0.013 0.000 1.227 216 L HN 0.367 nan 8.230 nan 0.000 0.415 217 F N 2.731 122.726 119.950 0.075 0.000 2.436 217 F HA 0.626 5.164 4.527 0.018 0.000 0.340 217 F C 0.500 176.348 175.800 0.081 0.000 1.113 217 F CA -0.855 57.178 58.000 0.056 0.000 1.022 217 F CB 1.794 40.795 39.000 0.001 0.000 1.128 217 F HN 0.521 nan 8.300 nan 0.000 0.466 218 S N 1.372 117.255 115.700 0.304 0.000 2.475 218 S HA 0.544 5.024 4.470 0.018 0.000 0.298 218 S C -0.726 174.003 174.600 0.214 0.000 1.119 218 S CA -0.910 57.449 58.200 0.266 0.000 1.085 218 S CB 1.994 65.375 63.200 0.302 0.000 1.028 218 S HN 0.692 nan 8.310 nan 0.000 0.489 219 E N 2.880 123.204 120.200 0.207 0.000 2.129 219 E HA 0.196 4.557 4.350 0.018 0.000 0.268 219 E C -0.262 176.474 176.600 0.226 0.000 0.900 219 E CA -0.753 55.720 56.400 0.121 0.000 0.755 219 E CB 0.564 30.308 29.700 0.073 0.000 1.117 219 E HN 0.914 nan 8.360 nan 0.000 0.410 220 H N 3.269 122.439 119.070 0.167 0.000 2.547 220 H HA 0.489 5.056 4.556 0.017 0.000 0.362 220 H C -0.853 174.594 175.328 0.198 0.000 1.181 220 H CA -0.646 55.484 56.048 0.137 0.000 1.376 220 H CB 1.341 31.148 29.762 0.075 0.000 1.488 220 H HN 0.387 nan 8.280 nan 0.000 0.583 221 K N 2.829 123.337 120.400 0.180 0.000 2.571 221 K HA 0.099 4.429 4.320 0.018 0.000 0.252 221 K C 0.663 177.229 176.600 -0.056 0.000 0.956 221 K CA -0.592 55.656 56.287 -0.065 0.000 0.822 221 K CB 2.501 34.855 32.500 -0.243 0.000 1.286 221 K HN 0.717 nan 8.250 nan 0.000 0.439 222 M N 3.469 123.034 119.600 -0.059 0.000 2.159 222 M HA -0.100 4.390 4.480 0.018 0.000 0.263 222 M C -0.523 175.852 176.300 0.126 0.000 1.063 222 M CA 1.655 56.990 55.300 0.058 0.000 1.110 222 M CB 0.117 32.833 32.600 0.193 0.000 1.374 222 M HN 0.610 nan 8.290 nan 0.000 0.411 223 Y N -2.508 117.739 120.300 -0.089 0.000 2.741 223 Y HA 0.495 5.056 4.550 0.018 0.000 0.339 223 Y C -1.175 174.651 175.900 -0.124 0.000 1.226 223 Y CA -1.674 56.366 58.100 -0.099 0.000 1.072 223 Y CB 0.240 38.699 38.460 -0.000 0.000 1.331 223 Y HN 0.312 nan 8.280 nan 0.000 0.453 224 E N 1.797 121.881 120.200 -0.194 0.000 7.504 224 E HA -0.110 4.250 4.350 0.018 0.000 0.337 224 E C -2.388 174.111 176.600 -0.167 0.000 0.701 224 E CA 0.472 56.682 56.400 -0.316 0.000 1.302 224 E CB 0.185 29.815 29.700 -0.116 0.000 0.927 224 E HN 0.657 nan 8.360 nan 0.000 0.263 225 P HA -0.034 nan 4.420 nan 0.000 0.230 225 P C 0.244 177.043 177.300 -0.835 0.000 1.158 225 P CA 1.189 64.038 63.100 -0.418 0.000 0.769 225 P CB 0.185 31.800 31.700 -0.140 0.000 0.807 226 A N -0.259 122.215 122.820 -0.576 0.000 2.320 226 A HA 0.413 4.744 4.320 0.018 0.000 0.287 226 A C -0.027 177.250 177.584 -0.512 0.000 1.181 226 A CA -0.396 51.372 52.037 -0.450 0.000 0.831 226 A CB -0.281 18.604 19.000 -0.191 0.000 1.102 226 A HN -0.043 nan 8.150 nan 0.000 0.513 227 F N 1.105 121.082 119.950 0.045 0.000 2.653 227 F HA 0.189 4.727 4.527 0.017 0.000 0.304 227 F C 0.978 176.800 175.800 0.036 0.000 1.092 227 F CA 0.125 58.145 58.000 0.033 0.000 1.279 227 F CB -0.090 38.902 39.000 -0.013 0.000 1.044 227 F HN 0.808 nan 8.300 nan 0.000 0.564 228 Y N -0.005 120.324 120.300 0.048 0.000 2.817 228 Y HA 0.357 4.917 4.550 0.018 0.000 0.257 228 Y C 0.599 176.530 175.900 0.050 0.000 1.055 228 Y CA 0.314 58.440 58.100 0.042 0.000 1.319 228 Y CB 0.200 38.681 38.460 0.035 0.000 1.481 228 Y HN -0.142 nan 8.280 nan 0.000 0.471 229 S N -0.220 115.323 115.700 -0.263 0.000 2.564 229 S HA 0.736 5.216 4.470 0.018 0.000 0.274 229 S C -1.076 173.432 174.600 -0.153 0.000 1.124 229 S CA -0.435 57.560 58.200 -0.342 0.000 0.869 229 S CB 2.122 65.159 63.200 -0.271 0.000 1.105 229 S HN 0.106 nan 8.310 nan 0.000 0.472 230 T N 2.286 116.718 114.554 -0.202 0.000 2.881 230 T HA 0.412 4.773 4.350 0.018 0.000 0.290 230 T C 1.243 175.812 174.700 -0.218 0.000 1.000 230 T CA -0.619 61.381 62.100 -0.167 0.000 0.978 230 T CB 1.601 70.385 68.868 -0.140 0.000 0.997 230 T HN 0.530 nan 8.240 nan 0.000 0.443 231 V N 2.970 122.766 119.914 -0.196 0.000 2.231 231 V HA -0.088 4.042 4.120 0.018 0.000 0.248 231 V C 1.296 177.157 176.094 -0.389 0.000 1.054 231 V CA 1.494 63.642 62.300 -0.255 0.000 1.015 231 V CB -0.257 31.443 31.823 -0.206 0.000 0.638 231 V HN 0.719 nan 8.190 nan 0.000 0.444 232 V N 3.067 122.772 119.914 -0.349 0.000 2.184 232 V HA 0.133 4.264 4.120 0.018 0.000 0.262 232 V C 1.287 177.301 176.094 -0.133 0.000 1.209 232 V CA -0.011 62.122 62.300 -0.278 0.000 1.070 232 V CB 0.554 32.249 31.823 -0.214 0.000 1.244 232 V HN 0.630 nan 8.190 nan 0.000 0.477 233 Q N 2.096 121.781 119.800 -0.192 0.000 2.212 233 Q HA -0.013 4.338 4.340 0.018 0.000 0.199 233 Q C 0.175 176.155 176.000 -0.034 0.000 0.950 233 Q CA 1.524 57.255 55.803 -0.120 0.000 0.863 233 Q CB 0.466 29.082 28.738 -0.203 0.000 0.944 233 Q HN 0.778 nan 8.270 nan 0.000 0.465 234 D N -2.038 118.297 120.400 -0.107 0.000 2.752 234 D HA 0.037 4.687 4.640 0.018 0.000 0.313 234 D C 0.836 176.867 176.300 -0.449 0.000 1.225 234 D CA -0.499 53.404 54.000 -0.162 0.000 0.976 234 D CB -0.895 39.846 40.800 -0.099 0.000 1.443 234 D HN 0.132 nan 8.370 nan 0.000 0.515 235 W N 0.595 121.432 121.300 -0.772 0.000 2.465 235 W HA 0.112 4.785 4.660 0.021 0.000 0.268 235 W C 0.976 177.365 176.519 -0.216 0.000 1.242 235 W CA 1.070 58.051 57.345 -0.606 0.000 1.248 235 W CB -1.243 27.991 29.460 -0.376 0.000 1.118 235 W HN 0.445 nan 8.180 nan 0.000 0.587 236 G N 1.511 109.723 108.800 -0.980 0.000 2.404 236 G HA2 -0.232 3.738 3.960 0.018 0.000 0.215 236 G HA3 -0.232 3.738 3.960 0.018 0.000 0.215 236 G C 1.505 176.154 174.900 -0.418 0.000 1.174 236 G CA 1.940 46.484 45.100 -0.926 0.000 0.780 236 G HN 0.282 nan 8.290 nan 0.000 0.537 237 T N 1.016 115.350 114.554 -0.366 0.000 2.821 237 T HA -0.124 4.236 4.350 0.018 0.000 0.267 237 T C 2.346 176.993 174.700 -0.089 0.000 1.046 237 T CA 1.207 63.123 62.100 -0.306 0.000 1.139 237 T CB -0.261 68.316 68.868 -0.485 0.000 0.871 237 T HN 0.208 nan 8.240 nan 0.000 0.454 238 N N 0.521 119.187 118.700 -0.057 0.000 2.104 238 N HA -0.119 4.631 4.740 0.018 0.000 0.190 238 N C 1.587 177.182 175.510 0.141 0.000 1.024 238 N CA 1.188 54.302 53.050 0.107 0.000 0.853 238 N CB -0.463 38.142 38.487 0.197 0.000 1.008 238 N HN 0.478 nan 8.380 nan 0.000 0.424 239 Y N 1.234 121.531 120.300 -0.005 0.000 2.181 239 Y HA -0.067 4.494 4.550 0.017 0.000 0.288 239 Y C 2.175 178.086 175.900 0.017 0.000 1.146 239 Y CA 1.359 59.468 58.100 0.016 0.000 1.164 239 Y CB -0.509 37.899 38.460 -0.086 0.000 0.982 239 Y HN 0.045 nan 8.280 nan 0.000 0.515 240 L N -0.424 120.744 121.223 -0.091 0.000 2.079 240 L HA -0.266 4.085 4.340 0.018 0.000 0.210 240 L C 2.423 179.265 176.870 -0.046 0.000 1.081 240 L CA 1.586 56.373 54.840 -0.088 0.000 0.752 240 L CB -0.599 41.529 42.059 0.116 0.000 0.896 240 L HN 0.286 nan 8.230 nan 0.000 0.433 241 I N -0.266 120.362 120.570 0.096 0.000 2.113 241 I HA -0.283 3.897 4.170 0.018 0.000 0.238 241 I C 2.840 178.956 176.117 -0.001 0.000 1.070 241 I CA 1.259 62.632 61.300 0.122 0.000 1.332 241 I CB -0.533 37.645 38.000 0.297 0.000 1.044 241 I HN 0.188 nan 8.210 nan 0.000 0.402 242 A N 0.086 122.902 122.820 -0.006 0.000 1.908 242 A HA -0.310 4.020 4.320 0.018 0.000 0.218 242 A C 2.236 179.745 177.584 -0.125 0.000 1.181 242 A CA 2.135 54.164 52.037 -0.013 0.000 0.627 242 A CB -0.699 18.336 19.000 0.059 0.000 0.818 242 A HN 0.431 nan 8.150 nan 0.000 0.445 243 Q N -0.498 119.116 119.800 -0.309 0.000 2.084 243 Q HA -0.107 4.244 4.340 0.018 0.000 0.202 243 Q C 2.077 177.952 176.000 -0.208 0.000 0.978 243 Q CA 2.527 58.136 55.803 -0.322 0.000 0.844 243 Q CB -0.910 27.469 28.738 -0.599 0.000 0.898 243 Q HN 0.578 nan 8.270 nan 0.000 0.426 244 T N 0.709 115.143 114.554 -0.200 0.000 2.746 244 T HA -0.081 4.279 4.350 0.018 0.000 0.267 244 T C 1.690 176.251 174.700 -0.232 0.000 1.039 244 T CA 1.355 63.347 62.100 -0.181 0.000 1.142 244 T CB -0.215 68.554 68.868 -0.166 0.000 0.866 244 T HN 0.213 nan 8.240 nan 0.000 0.444 245 L N -0.046 121.021 121.223 -0.260 0.000 2.072 245 L HA 0.235 4.585 4.340 0.018 0.000 0.205 245 L C 1.477 177.869 176.870 -0.798 0.000 1.079 245 L CA 0.772 55.331 54.840 -0.468 0.000 0.752 245 L CB -0.503 41.368 42.059 -0.313 0.000 0.906 245 L HN 0.499 nan 8.230 nan 0.000 0.436 246 G N -2.491 106.054 108.800 -0.425 0.000 2.368 246 G HA2 0.014 3.985 3.960 0.018 0.000 0.302 246 G HA3 0.014 3.985 3.960 0.018 0.000 0.302 246 G C -2.641 172.296 174.900 0.060 0.000 1.329 246 G CA -0.605 44.341 45.100 -0.256 0.000 0.935 246 G HN -0.273 nan 8.290 nan 0.000 0.590 247 P HA 0.009 nan 4.420 nan 0.000 0.219 247 P C 1.418 178.832 177.300 0.191 0.000 1.146 247 P CA 1.235 64.427 63.100 0.153 0.000 0.808 247 P CB 0.114 31.892 31.700 0.129 0.000 0.779 248 K N -1.118 119.450 120.400 0.279 0.000 2.426 248 K HA 0.246 4.576 4.320 0.018 0.000 0.193 248 K C 0.692 177.399 176.600 0.177 0.000 1.028 248 K CA -0.079 56.304 56.287 0.159 0.000 1.047 248 K CB 0.198 32.680 32.500 -0.031 0.000 0.821 248 K HN 0.057 nan 8.250 nan 0.000 0.513 249 A N 1.774 124.779 122.820 0.309 0.000 2.274 249 A HA 0.348 4.678 4.320 0.018 0.000 0.309 249 A C -0.528 177.186 177.584 0.216 0.000 1.226 249 A CA -0.421 51.764 52.037 0.247 0.000 0.853 249 A CB 0.597 19.747 19.000 0.250 0.000 1.146 249 A HN 0.105 nan 8.150 nan 0.000 0.518 250 Q N 0.384 120.355 119.800 0.285 0.000 2.605 250 Q HA 0.481 4.831 4.340 0.018 0.000 0.296 250 Q C -1.352 174.839 176.000 0.318 0.000 1.056 250 Q CA -0.833 55.159 55.803 0.314 0.000 0.778 250 Q CB 2.202 31.164 28.738 0.373 0.000 1.497 250 Q HN 0.771 nan 8.270 nan 0.000 0.443 251 C N 1.368 120.795 119.300 0.212 0.000 2.350 251 C HA 0.626 5.097 4.460 0.018 0.000 0.348 251 C C -0.213 174.750 174.990 -0.045 0.000 1.260 251 C CA -0.659 58.455 59.018 0.160 0.000 1.966 251 C CB -0.280 27.597 27.740 0.228 0.000 2.380 251 C HN 0.638 nan 8.230 nan 0.000 0.535 252 L N 3.362 124.527 121.223 -0.096 0.000 2.313 252 L HA 0.692 5.043 4.340 0.018 0.000 0.283 252 L C -0.784 175.884 176.870 -0.337 0.000 1.013 252 L CA -0.141 54.480 54.840 -0.365 0.000 0.816 252 L CB 1.088 42.889 42.059 -0.430 0.000 1.236 252 L HN 0.543 nan 8.230 nan 0.000 0.419 253 V N 4.294 123.960 119.914 -0.413 0.000 2.350 253 V HA 0.292 4.422 4.120 0.018 0.000 0.276 253 V C -0.366 175.578 176.094 -0.250 0.000 1.028 253 V CA -0.552 61.596 62.300 -0.254 0.000 0.860 253 V CB 1.249 33.001 31.823 -0.118 0.000 0.990 253 V HN 0.666 nan 8.190 nan 0.000 0.453 254 D N 4.419 124.595 120.400 -0.374 0.000 2.329 254 D HA 0.291 4.941 4.640 0.018 0.000 0.232 254 D C 1.125 177.334 176.300 -0.152 0.000 1.088 254 D CA -0.391 53.374 54.000 -0.393 0.000 0.835 254 D CB 1.768 41.955 40.800 -1.022 0.000 1.078 254 D HN 0.391 nan 8.370 nan 0.000 0.495 255 L N 2.943 124.192 121.223 0.043 0.000 2.137 255 L HA -0.149 4.202 4.340 0.018 0.000 0.213 255 L C 2.107 179.117 176.870 0.234 0.000 1.085 255 L CA 1.600 56.552 54.840 0.186 0.000 0.760 255 L CB -0.314 41.848 42.059 0.172 0.000 0.893 255 L HN 0.479 nan 8.230 nan 0.000 0.434 256 G N -2.493 106.372 108.800 0.109 0.000 3.088 256 G HA2 -0.055 3.916 3.960 0.018 0.000 0.212 256 G HA3 -0.055 3.916 3.960 0.018 0.000 0.212 256 G C 0.853 175.865 174.900 0.187 0.000 1.173 256 G CA -0.253 44.941 45.100 0.156 0.000 0.779 256 G HN 0.528 nan 8.290 nan 0.000 0.540 257 H N 0.016 118.979 119.070 -0.178 0.000 2.537 257 H HA 0.176 4.743 4.556 0.019 0.000 0.295 257 H C -0.041 175.029 175.328 -0.430 0.000 1.054 257 H CA -0.432 55.403 56.048 -0.355 0.000 1.156 257 H CB 0.307 29.794 29.762 -0.459 0.000 1.468 257 H HN 0.343 nan 8.280 nan 0.000 0.551 258 H N -0.076 119.111 119.070 0.195 0.000 2.670 258 H HA 0.427 4.994 4.556 0.018 0.000 0.361 258 H C 0.099 175.531 175.328 0.173 0.000 1.169 258 H CA -0.821 55.342 56.048 0.191 0.000 1.198 258 H CB 1.575 31.436 29.762 0.165 0.000 1.700 258 H HN 0.236 nan 8.280 nan 0.000 0.542 259 A N 2.419 125.405 122.820 0.277 0.000 2.448 259 A HA 0.210 4.540 4.320 0.018 0.000 0.239 259 A C -2.123 175.570 177.584 0.181 0.000 1.080 259 A CA -0.988 51.175 52.037 0.210 0.000 0.779 259 A CB -0.701 18.391 19.000 0.152 0.000 1.026 259 A HN 0.418 nan 8.150 nan 0.000 0.499 260 P HA 0.063 nan 4.420 nan 0.000 0.264 260 P C -0.014 177.338 177.300 0.088 0.000 1.183 260 P CA 0.602 63.771 63.100 0.115 0.000 0.763 260 P CB 0.207 31.967 31.700 0.100 0.000 0.807 261 N N -1.162 117.580 118.700 0.070 0.000 2.909 261 N HA -0.138 4.613 4.740 0.018 0.000 0.242 261 N C -0.365 175.168 175.510 0.038 0.000 0.975 261 N CA 1.154 54.232 53.050 0.046 0.000 0.921 261 N CB -2.294 36.217 38.487 0.040 0.000 1.112 261 N HN 0.384 nan 8.380 nan 0.000 0.581 262 T N 1.728 116.316 114.554 0.058 0.000 2.946 262 T HA -0.035 4.326 4.350 0.018 0.000 0.311 262 T C 0.789 175.470 174.700 -0.032 0.000 1.063 262 T CA -0.014 62.107 62.100 0.035 0.000 1.139 262 T CB 0.543 69.461 68.868 0.083 0.000 0.994 262 T HN 0.153 nan 8.240 nan 0.000 0.547 263 N N 3.119 121.783 118.700 -0.059 0.000 2.521 263 N HA 0.126 4.877 4.740 0.018 0.000 0.236 263 N C 0.966 176.368 175.510 -0.181 0.000 1.067 263 N CA -0.187 52.803 53.050 -0.100 0.000 0.939 263 N CB 0.089 38.525 38.487 -0.085 0.000 1.201 263 N HN 0.549 nan 8.380 nan 0.000 0.511 264 I N 2.005 122.445 120.570 -0.217 0.000 2.353 264 I HA -0.212 3.969 4.170 0.018 0.000 0.248 264 I C 2.203 178.171 176.117 -0.248 0.000 1.119 264 I CA 0.684 61.788 61.300 -0.327 0.000 1.417 264 I CB 0.003 37.804 38.000 -0.331 0.000 1.078 264 I HN 0.535 nan 8.210 nan 0.000 0.421 265 E N 1.508 121.596 120.200 -0.186 0.000 2.204 265 E HA -0.299 4.061 4.350 0.018 0.000 0.195 265 E C 2.094 178.581 176.600 -0.187 0.000 0.990 265 E CA 1.372 57.673 56.400 -0.165 0.000 0.821 265 E CB -0.642 28.956 29.700 -0.170 0.000 0.750 265 E HN 0.575 nan 8.360 nan 0.000 0.477 266 M N 0.782 120.254 119.600 -0.213 0.000 2.200 266 M HA -0.047 4.443 4.480 0.018 0.000 0.265 266 M C 2.265 178.338 176.300 -0.378 0.000 1.066 266 M CA 1.193 56.353 55.300 -0.234 0.000 1.127 266 M CB -0.034 32.451 32.600 -0.192 0.000 1.379 266 M HN 0.008 nan 8.290 nan 0.000 0.420 267 I N -0.309 119.956 120.570 -0.509 0.000 2.208 267 I HA -0.281 3.899 4.170 0.018 0.000 0.245 267 I C 2.222 178.004 176.117 -0.558 0.000 1.097 267 I CA 1.089 61.868 61.300 -0.868 0.000 1.363 267 I CB -0.457 37.050 38.000 -0.822 0.000 1.051 267 I HN 0.158 nan 8.210 nan 0.000 0.413 268 V N 1.091 120.830 119.914 -0.292 0.000 2.287 268 V HA -0.339 3.791 4.120 0.018 0.000 0.248 268 V C 2.731 178.737 176.094 -0.147 0.000 1.053 268 V CA 2.141 64.366 62.300 -0.125 0.000 1.027 268 V CB -1.055 30.798 31.823 0.051 0.000 0.646 268 V HN 0.519 nan 8.190 nan 0.000 0.447 269 A N -0.242 122.474 122.820 -0.173 0.000 1.902 269 A HA -0.208 4.123 4.320 0.018 0.000 0.217 269 A C 2.359 179.855 177.584 -0.146 0.000 1.181 269 A CA 1.578 53.522 52.037 -0.155 0.000 0.623 269 A CB -0.467 18.449 19.000 -0.141 0.000 0.818 269 A HN 0.421 nan 8.150 nan 0.000 0.443 270 R N -0.432 119.943 120.500 -0.207 0.000 2.081 270 R HA -0.038 4.313 4.340 0.018 0.000 0.235 270 R C 2.090 178.405 176.300 0.026 0.000 1.131 270 R CA 1.253 57.286 56.100 -0.111 0.000 0.960 270 R CB -0.945 29.137 30.300 -0.363 0.000 0.856 270 R HN 0.585 nan 8.270 nan 0.000 0.436 271 L N 0.332 121.507 121.223 -0.080 0.000 2.093 271 L HA -0.128 4.223 4.340 0.018 0.000 0.208 271 L C 2.433 179.347 176.870 0.072 0.000 1.085 271 L CA 1.012 55.898 54.840 0.076 0.000 0.755 271 L CB -0.352 41.729 42.059 0.037 0.000 0.904 271 L HN 0.114 nan 8.230 nan 0.000 0.435 272 I N -0.646 119.889 120.570 -0.059 0.000 2.202 272 I HA -0.312 3.869 4.170 0.018 0.000 0.242 272 I C 2.681 178.708 176.117 -0.151 0.000 1.091 272 I CA 1.204 62.386 61.300 -0.197 0.000 1.368 272 I CB -0.292 37.451 38.000 -0.428 0.000 1.058 272 I HN 0.358 nan 8.210 nan 0.000 0.410 273 Q N 0.798 120.533 119.800 -0.108 0.000 2.135 273 Q HA -0.204 4.146 4.340 0.018 0.000 0.204 273 Q C 1.416 177.216 176.000 -0.334 0.000 0.981 273 Q CA 1.843 57.522 55.803 -0.205 0.000 0.856 273 Q CB 0.034 28.670 28.738 -0.170 0.000 0.902 273 Q HN 0.470 nan 8.270 nan 0.000 0.425 274 F N -0.907 119.031 119.950 -0.021 0.000 2.639 274 F HA 0.313 4.852 4.527 0.020 0.000 0.300 274 F C 1.177 177.053 175.800 0.128 0.000 1.109 274 F CA 0.306 58.339 58.000 0.054 0.000 1.335 274 F CB 0.843 39.854 39.000 0.019 0.000 1.014 274 F HN 0.164 nan 8.300 nan 0.000 0.537 275 G N 0.851 109.745 108.800 0.157 0.000 2.283 275 G HA2 -0.320 3.650 3.960 0.018 0.000 0.280 275 G HA3 -0.320 3.650 3.960 0.018 0.000 0.280 275 G C 1.005 176.039 174.900 0.223 0.000 1.029 275 G CA 0.224 45.418 45.100 0.157 0.000 0.840 275 G HN 0.233 nan 8.290 nan 0.000 0.505 276 K N -0.931 119.627 120.400 0.262 0.000 2.478 276 K HA 0.280 4.611 4.320 0.018 0.000 0.205 276 K C 0.553 177.270 176.600 0.195 0.000 1.033 276 K CA -0.522 55.927 56.287 0.270 0.000 1.091 276 K CB 0.631 33.368 32.500 0.396 0.000 0.844 276 K HN 0.411 nan 8.250 nan 0.000 0.507 277 L N 1.088 122.396 121.223 0.143 0.000 2.334 277 L HA 0.296 4.647 4.340 0.018 0.000 0.286 277 L C 1.117 177.976 176.870 -0.019 0.000 1.108 277 L CA 0.198 55.052 54.840 0.024 0.000 0.875 277 L CB 0.774 42.864 42.059 0.052 0.000 1.246 277 L HN 0.201 nan 8.230 nan 0.000 0.439 278 G N 2.931 111.649 108.800 -0.137 0.000 2.396 278 G HA2 0.423 4.394 3.960 0.018 0.000 0.214 278 G HA3 0.423 4.394 3.960 0.018 0.000 0.214 278 G C 0.541 175.007 174.900 -0.723 0.000 1.166 278 G CA 0.665 45.611 45.100 -0.257 0.000 0.793 278 G HN 0.962 nan 8.290 nan 0.000 0.533 279 G N -1.864 106.422 108.800 -0.858 0.000 2.340 279 G HA2 0.471 4.441 3.960 0.018 0.000 0.299 279 G HA3 0.471 4.441 3.960 0.018 0.000 0.299 279 G C -1.893 172.437 174.900 -0.950 0.000 1.291 279 G CA -1.014 43.580 45.100 -0.843 0.000 0.841 279 G HN 0.050 nan 8.290 nan 0.000 0.500 280 F N -0.526 119.131 119.950 -0.488 0.000 2.593 280 F HA 0.627 5.163 4.527 0.015 0.000 0.320 280 F C 0.125 175.686 175.800 -0.398 0.000 1.060 280 F CA -0.595 57.054 58.000 -0.586 0.000 0.940 280 F CB 2.574 40.908 39.000 -1.110 0.000 1.268 280 F HN 0.368 nan 8.300 nan 0.000 0.475 281 H N 1.757 120.644 119.070 -0.306 0.000 2.792 281 H HA 0.336 4.903 4.556 0.017 0.000 0.298 281 H C -1.240 173.985 175.328 -0.171 0.000 1.042 281 H CA -0.747 55.195 56.048 -0.176 0.000 1.300 281 H CB 0.973 30.640 29.762 -0.159 0.000 1.431 281 H HN 0.319 nan 8.280 nan 0.000 0.496 282 F N 3.186 123.256 119.950 0.199 0.000 2.384 282 F HA 0.183 4.720 4.527 0.016 0.000 0.338 282 F C 0.549 176.400 175.800 0.086 0.000 1.103 282 F CA -0.280 57.799 58.000 0.132 0.000 1.157 282 F CB 0.967 40.052 39.000 0.141 0.000 1.167 282 F HN 0.700 nan 8.300 nan 0.000 0.529 283 N N -0.564 118.314 118.700 0.295 0.000 3.501 283 N HA 0.301 5.051 4.740 0.018 0.000 0.235 283 N C -2.233 173.371 175.510 0.157 0.000 1.442 283 N CA -0.985 52.172 53.050 0.177 0.000 0.872 283 N CB 0.962 39.517 38.487 0.113 0.000 1.414 283 N HN 0.301 nan 8.380 nan 0.000 0.485 284 D N -1.437 119.035 120.400 0.119 0.000 2.493 284 D HA 0.815 5.466 4.640 0.018 0.000 0.239 284 D C -1.167 175.187 176.300 0.090 0.000 1.049 284 D CA -0.074 53.988 54.000 0.104 0.000 1.008 284 D CB 2.058 42.913 40.800 0.091 0.000 1.398 284 D HN 0.800 nan 8.370 nan 0.000 0.513 285 S N -0.166 115.578 115.700 0.074 0.000 2.587 285 S HA 0.412 4.893 4.470 0.018 0.000 0.269 285 S C -0.074 174.526 174.600 -0.001 0.000 1.154 285 S CA -0.768 57.471 58.200 0.065 0.000 0.824 285 S CB 2.450 65.706 63.200 0.093 0.000 1.118 285 S HN 0.474 nan 8.310 nan 0.000 0.462 286 K N -0.902 119.453 120.400 -0.076 0.000 2.550 286 K HA 0.334 4.664 4.320 0.018 0.000 0.205 286 K C 0.147 176.462 176.600 -0.475 0.000 1.429 286 K CA -0.000 56.084 56.287 -0.338 0.000 0.997 286 K CB 0.170 32.323 32.500 -0.578 0.000 1.328 286 K HN 0.667 nan 8.250 nan 0.000 0.546 287 Y N -0.647 119.714 120.300 0.102 0.000 2.569 287 Y HA 0.403 4.964 4.550 0.019 0.000 0.278 287 Y C 1.484 177.477 175.900 0.155 0.000 1.130 287 Y CA 0.355 58.525 58.100 0.116 0.000 1.280 287 Y CB 0.243 38.768 38.460 0.108 0.000 1.379 287 Y HN 0.101 nan 8.280 nan 0.000 0.508 288 G N -1.037 107.959 108.800 0.325 0.000 3.291 288 G HA2 0.169 4.140 3.960 0.018 0.000 0.173 288 G HA3 0.169 4.140 3.960 0.018 0.000 0.173 288 G C -1.245 173.740 174.900 0.141 0.000 1.099 288 G CA -0.250 45.011 45.100 0.268 0.000 0.794 288 G HN -0.040 nan 8.290 nan 0.000 0.651 289 D N 0.730 121.152 120.400 0.036 0.000 2.713 289 D HA 0.236 4.886 4.640 0.018 0.000 0.229 289 D C 0.468 176.801 176.300 0.055 0.000 1.136 289 D CA -0.359 53.651 54.000 0.017 0.000 1.010 289 D CB 0.025 40.749 40.800 -0.126 0.000 1.084 289 D HN 0.135 nan 8.370 nan 0.000 0.495 290 D N 0.918 121.380 120.400 0.103 0.000 2.264 290 D HA -0.126 4.524 4.640 0.018 0.000 0.208 290 D C 0.298 176.645 176.300 0.078 0.000 0.966 290 D CA 0.425 54.494 54.000 0.115 0.000 0.864 290 D CB 0.009 40.902 40.800 0.154 0.000 0.933 290 D HN 0.413 nan 8.370 nan 0.000 0.499 291 D N -0.017 120.421 120.400 0.063 0.000 2.751 291 D HA -0.181 4.470 4.640 0.018 0.000 0.233 291 D C 0.023 176.336 176.300 0.023 0.000 1.149 291 D CA 0.394 54.416 54.000 0.037 0.000 0.682 291 D CB -1.199 39.608 40.800 0.013 0.000 1.068 291 D HN 0.326 nan 8.370 nan 0.000 0.429 292 L N 0.050 121.310 121.223 0.062 0.000 2.468 292 L HA 0.215 4.566 4.340 0.018 0.000 0.254 292 L C 0.954 177.881 176.870 0.095 0.000 1.171 292 L CA -0.682 54.204 54.840 0.076 0.000 0.809 292 L CB 0.411 42.525 42.059 0.092 0.000 1.155 292 L HN -0.193 nan 8.230 nan 0.000 0.473 293 D N 1.301 121.776 120.400 0.124 0.000 2.531 293 D HA 0.184 4.835 4.640 0.018 0.000 0.239 293 D C 0.160 176.523 176.300 0.104 0.000 1.144 293 D CA 0.270 54.351 54.000 0.135 0.000 0.869 293 D CB 0.609 41.478 40.800 0.117 0.000 1.160 293 D HN 0.583 nan 8.370 nan 0.000 0.484 294 A N 2.277 125.161 122.820 0.107 0.000 2.567 294 A HA 0.424 4.754 4.320 0.018 0.000 0.240 294 A C 1.668 179.291 177.584 0.066 0.000 1.053 294 A CA 0.440 52.535 52.037 0.096 0.000 0.755 294 A CB -0.346 18.704 19.000 0.084 0.000 0.978 294 A HN 1.000 nan 8.150 nan 0.000 0.507 295 G N 0.966 109.812 108.800 0.077 0.000 2.189 295 G HA2 -0.071 3.900 3.960 0.018 0.000 0.267 295 G HA3 -0.071 3.900 3.960 0.018 0.000 0.267 295 G C 1.081 176.022 174.900 0.069 0.000 0.975 295 G CA 1.123 46.268 45.100 0.075 0.000 0.644 295 G HN 2.063 nan 8.290 nan 0.000 0.537 296 A N -0.660 122.199 122.820 0.065 0.000 2.119 296 A HA 0.470 4.801 4.320 0.018 0.000 0.216 296 A C 2.162 179.779 177.584 0.056 0.000 1.152 296 A CA 1.794 53.866 52.037 0.058 0.000 0.708 296 A CB -0.128 18.909 19.000 0.062 0.000 0.805 296 A HN 0.505 nan 8.150 nan 0.000 0.460 297 I N -1.413 119.192 120.570 0.058 0.000 3.366 297 I HA 0.144 4.324 4.170 0.018 0.000 0.267 297 I C 0.220 176.366 176.117 0.049 0.000 1.149 297 I CA 0.740 62.066 61.300 0.043 0.000 1.436 297 I CB -0.762 37.254 38.000 0.027 0.000 1.379 297 I HN 0.221 nan 8.210 nan 0.000 0.460 298 E N 2.555 122.794 120.200 0.064 0.000 2.873 298 E HA 0.197 4.557 4.350 0.018 0.000 0.232 298 E C -1.841 174.826 176.600 0.112 0.000 1.123 298 E CA -1.400 55.048 56.400 0.080 0.000 0.809 298 E CB 1.735 31.470 29.700 0.059 0.000 1.366 298 E HN 0.138 nan 8.360 nan 0.000 0.400 299 P HA -0.198 nan 4.420 nan 0.000 0.221 299 P C 1.136 178.589 177.300 0.256 0.000 1.150 299 P CA 0.884 64.110 63.100 0.209 0.000 0.800 299 P CB 0.252 32.095 31.700 0.239 0.000 0.787 300 Y N 1.968 122.242 120.300 -0.045 0.000 2.263 300 Y HA -0.077 4.482 4.550 0.016 0.000 0.292 300 Y C 2.831 178.677 175.900 -0.090 0.000 1.130 300 Y CA 1.018 58.895 58.100 -0.371 0.000 1.179 300 Y CB -0.816 37.359 38.460 -0.474 0.000 0.998 300 Y HN -0.210 nan 8.280 nan 0.000 0.532 301 R N -0.289 120.197 120.500 -0.024 0.000 2.091 301 R HA -0.187 4.163 4.340 0.018 0.000 0.238 301 R C 2.151 178.423 176.300 -0.047 0.000 1.136 301 R CA 1.740 57.789 56.100 -0.086 0.000 0.959 301 R CB -0.668 29.623 30.300 -0.014 0.000 0.856 301 R HN 0.409 nan 8.270 nan 0.000 0.437 302 L N 0.467 121.723 121.223 0.055 0.000 2.046 302 L HA -0.109 4.241 4.340 0.018 0.000 0.208 302 L C 2.014 178.986 176.870 0.169 0.000 1.077 302 L CA 1.652 56.559 54.840 0.111 0.000 0.747 302 L CB -0.706 41.432 42.059 0.133 0.000 0.896 302 L HN 0.281 nan 8.230 nan 0.000 0.432 303 F N -0.423 119.532 119.950 0.009 0.000 2.134 303 F HA -0.182 4.353 4.527 0.014 0.000 0.299 303 F C 1.967 177.721 175.800 -0.077 0.000 1.097 303 F CA 1.660 59.672 58.000 0.020 0.000 1.264 303 F CB -0.347 38.669 39.000 0.027 0.000 1.001 303 F HN 0.038 nan 8.300 nan 0.000 0.479 304 L N -0.552 120.444 121.223 -0.377 0.000 2.201 304 L HA -0.176 4.174 4.340 0.018 0.000 0.212 304 L C 2.334 179.001 176.870 -0.338 0.000 1.105 304 L CA 0.602 55.145 54.840 -0.495 0.000 0.775 304 L CB -0.737 41.054 42.059 -0.447 0.000 0.913 304 L HN 0.080 nan 8.230 nan 0.000 0.440 305 V N -0.707 119.065 119.914 -0.235 0.000 2.323 305 V HA -0.249 3.882 4.120 0.018 0.000 0.244 305 V C 2.180 178.102 176.094 -0.286 0.000 1.041 305 V CA 1.766 63.924 62.300 -0.237 0.000 1.025 305 V CB -0.486 31.183 31.823 -0.257 0.000 0.656 305 V HN 0.220 nan 8.190 nan 0.000 0.451 306 F N 0.905 120.719 119.950 -0.227 0.000 2.269 306 F HA -0.132 4.401 4.527 0.010 0.000 0.301 306 F C 2.255 177.927 175.800 -0.214 0.000 1.082 306 F CA 1.694 59.590 58.000 -0.173 0.000 1.360 306 F CB -0.605 38.287 39.000 -0.181 0.000 1.041 306 F HN 0.251 nan 8.300 nan 0.000 0.512 307 N N 0.248 118.781 118.700 -0.277 0.000 2.244 307 N HA -0.172 4.578 4.740 0.018 0.000 0.183 307 N C 1.698 177.119 175.510 -0.148 0.000 1.016 307 N CA 1.303 54.156 53.050 -0.329 0.000 0.866 307 N CB -0.080 38.065 38.487 -0.570 0.000 0.980 307 N HN 0.071 nan 8.380 nan 0.000 0.430 308 E N 0.178 120.301 120.200 -0.129 0.000 2.107 308 E HA -0.038 4.323 4.350 0.018 0.000 0.191 308 E C 2.044 178.650 176.600 0.010 0.000 0.982 308 E CA 0.432 56.788 56.400 -0.073 0.000 0.809 308 E CB -0.186 29.465 29.700 -0.083 0.000 0.756 308 E HN 0.479 nan 8.360 nan 0.000 0.459 309 L N 0.238 121.517 121.223 0.093 0.000 2.056 309 L HA -0.127 4.224 4.340 0.018 0.000 0.207 309 L C 2.491 179.531 176.870 0.283 0.000 1.078 309 L CA 0.770 55.786 54.840 0.294 0.000 0.749 309 L CB -0.539 41.727 42.059 0.346 0.000 0.901 309 L HN -0.023 nan 8.230 nan 0.000 0.433 310 V N 0.038 120.073 119.914 0.202 0.000 2.427 310 V HA -0.286 3.845 4.120 0.018 0.000 0.248 310 V C 2.172 178.320 176.094 0.089 0.000 1.051 310 V CA 2.040 64.437 62.300 0.162 0.000 1.048 310 V CB -0.481 31.396 31.823 0.090 0.000 0.666 310 V HN 0.469 nan 8.190 nan 0.000 0.456 311 D N 0.431 120.852 120.400 0.035 0.000 2.144 311 D HA -0.157 4.493 4.640 0.018 0.000 0.199 311 D C 2.127 178.423 176.300 -0.006 0.000 0.984 311 D CA 1.476 55.475 54.000 -0.000 0.000 0.834 311 D CB -0.122 40.657 40.800 -0.034 0.000 0.955 311 D HN 0.363 nan 8.370 nan 0.000 0.465 312 A N 0.480 123.291 122.820 -0.014 0.000 1.883 312 A HA -0.262 4.068 4.320 0.018 0.000 0.217 312 A C 2.198 179.785 177.584 0.006 0.000 1.186 312 A CA 2.013 54.001 52.037 -0.082 0.000 0.624 312 A CB -0.916 17.932 19.000 -0.253 0.000 0.822 312 A HN 0.461 nan 8.150 nan 0.000 0.444 313 E N -0.253 120.010 120.200 0.106 0.000 2.077 313 E HA -0.124 4.237 4.350 0.018 0.000 0.193 313 E C 2.136 178.773 176.600 0.061 0.000 0.989 313 E CA 1.062 57.532 56.400 0.116 0.000 0.800 313 E CB -0.282 29.514 29.700 0.160 0.000 0.746 313 E HN 0.530 nan 8.360 nan 0.000 0.452 314 A N 1.348 124.196 122.820 0.046 0.000 1.933 314 A HA -0.160 4.170 4.320 0.018 0.000 0.218 314 A C 2.123 179.711 177.584 0.007 0.000 1.175 314 A CA 1.339 53.391 52.037 0.024 0.000 0.628 314 A CB -0.443 18.567 19.000 0.017 0.000 0.814 314 A HN 0.193 nan 8.150 nan 0.000 0.444 315 R N -1.531 118.964 120.500 -0.008 0.000 2.280 315 R HA 0.097 4.447 4.340 0.018 0.000 0.207 315 R C 1.242 177.530 176.300 -0.019 0.000 1.043 315 R CA 0.628 56.713 56.100 -0.024 0.000 1.006 315 R CB -0.184 30.086 30.300 -0.049 0.000 0.885 315 R HN 0.764 nan 8.270 nan 0.000 0.467 316 G N 0.778 109.575 108.800 -0.004 0.000 2.131 316 G HA2 -0.222 3.749 3.960 0.018 0.000 0.223 316 G HA3 -0.222 3.749 3.960 0.018 0.000 0.223 316 G C 0.139 175.037 174.900 -0.003 0.000 0.990 316 G CA -0.147 44.955 45.100 0.004 0.000 0.671 316 G HN 0.110 nan 8.290 nan 0.000 0.521 317 V N 0.787 120.689 119.914 -0.020 0.000 2.673 317 V HA 0.332 4.462 4.120 0.018 0.000 0.303 317 V C 0.839 176.946 176.094 0.022 0.000 1.046 317 V CA 0.594 62.871 62.300 -0.038 0.000 1.126 317 V CB 1.111 32.854 31.823 -0.133 0.000 0.934 317 V HN 0.395 nan 8.190 nan 0.000 0.487 318 K N 2.470 122.887 120.400 0.027 0.000 2.281 318 K HA 0.648 4.979 4.320 0.018 0.000 0.242 318 K C 0.857 177.503 176.600 0.077 0.000 0.971 318 K CA -0.227 56.092 56.287 0.053 0.000 0.834 318 K CB 1.822 34.352 32.500 0.049 0.000 1.181 318 K HN 0.907 nan 8.250 nan 0.000 0.435 319 G N 1.318 110.165 108.800 0.077 0.000 2.153 319 G HA2 -0.277 3.694 3.960 0.018 0.000 0.252 319 G HA3 -0.277 3.694 3.960 0.018 0.000 0.252 319 G C -0.493 174.470 174.900 0.106 0.000 0.994 319 G CA 0.106 45.281 45.100 0.124 0.000 0.698 319 G HN 0.475 nan 8.290 nan 0.000 0.521 320 F N 2.958 122.763 119.950 -0.242 0.000 2.335 320 F HA 0.616 5.146 4.527 0.006 0.000 0.365 320 F C 0.147 175.668 175.800 -0.466 0.000 1.122 320 F CA -1.615 56.248 58.000 -0.228 0.000 1.151 320 F CB 0.429 39.350 39.000 -0.131 0.000 1.282 320 F HN 0.197 nan 8.300 nan 0.000 0.513 321 H N 6.727 125.597 119.070 -0.334 0.000 2.429 321 H HA 0.227 4.794 4.556 0.017 0.000 0.231 321 H C -2.431 172.661 175.328 -0.394 0.000 1.416 321 H CA -1.336 54.502 56.048 -0.350 0.000 1.443 321 H CB 0.474 30.163 29.762 -0.121 0.000 1.591 321 H HN 0.456 nan 8.280 nan 0.000 0.507 322 P HA 0.186 nan 4.420 nan 0.000 0.271 322 P C -0.013 177.006 177.300 -0.469 0.000 1.218 322 P CA -0.377 62.438 63.100 -0.475 0.000 0.780 322 P CB 1.295 32.698 31.700 -0.495 0.000 0.901 323 A N 3.033 125.628 122.820 -0.377 0.000 2.366 323 A HA 0.276 4.606 4.320 0.018 0.000 0.272 323 A C -0.351 177.066 177.584 -0.277 0.000 1.135 323 A CA -0.321 51.565 52.037 -0.252 0.000 0.804 323 A CB -0.488 18.438 19.000 -0.122 0.000 1.064 323 A HN 0.661 nan 8.150 nan 0.000 0.499 324 H N 1.436 120.561 119.070 0.091 0.000 2.504 324 H HA 0.606 5.171 4.556 0.015 0.000 0.322 324 H C -0.283 175.175 175.328 0.216 0.000 1.055 324 H CA -0.012 56.186 56.048 0.249 0.000 1.231 324 H CB 1.257 31.216 29.762 0.328 0.000 1.417 324 H HN 0.685 nan 8.280 nan 0.000 0.472 325 M N 2.988 122.794 119.600 0.344 0.000 2.484 325 M HA 0.412 4.902 4.480 0.018 0.000 0.289 325 M C -0.985 175.472 176.300 0.261 0.000 1.206 325 M CA -0.552 54.896 55.300 0.247 0.000 0.892 325 M CB 2.811 35.527 32.600 0.193 0.000 1.712 325 M HN 0.375 nan 8.290 nan 0.000 0.462 326 I N 1.357 122.018 120.570 0.152 0.000 2.385 326 I HA 0.288 4.468 4.170 0.018 0.000 0.294 326 I C -0.707 175.363 176.117 -0.079 0.000 0.988 326 I CA -0.127 61.249 61.300 0.127 0.000 1.265 326 I CB 1.189 39.246 38.000 0.096 0.000 1.388 326 I HN 0.585 nan 8.210 nan 0.000 0.480 327 D N 6.798 127.169 120.400 -0.047 0.000 2.389 327 D HA 0.362 5.013 4.640 0.018 0.000 0.256 327 D C -0.999 175.320 176.300 0.032 0.000 1.239 327 D CA -0.221 53.747 54.000 -0.054 0.000 0.925 327 D CB 0.766 41.468 40.800 -0.163 0.000 1.145 327 D HN 0.468 nan 8.370 nan 0.000 0.542 328 Q N 1.552 121.333 119.800 -0.032 0.000 2.495 328 Q HA 0.581 4.931 4.340 0.018 0.000 0.287 328 Q C -1.065 174.761 176.000 -0.289 0.000 1.078 328 Q CA -1.113 54.616 55.803 -0.122 0.000 0.793 328 Q CB 2.669 31.337 28.738 -0.116 0.000 1.459 328 Q HN 0.281 nan 8.270 nan 0.000 0.422 329 L N 1.728 122.725 121.223 -0.376 0.000 2.385 329 L HA 0.460 4.811 4.340 0.018 0.000 0.273 329 L C -1.128 175.442 176.870 -0.500 0.000 0.990 329 L CA -0.469 54.172 54.840 -0.332 0.000 0.821 329 L CB 1.478 43.501 42.059 -0.059 0.000 1.279 329 L HN 0.743 nan 8.230 nan 0.000 0.412 330 H N 2.824 121.931 119.070 0.062 0.000 2.673 330 H HA 0.344 4.910 4.556 0.017 0.000 0.293 330 H C 0.449 175.824 175.328 0.077 0.000 1.065 330 H CA -0.452 55.631 56.048 0.059 0.000 1.236 330 H CB 0.753 30.537 29.762 0.036 0.000 1.389 330 H HN 0.381 nan 8.280 nan 0.000 0.481 331 N N 1.879 120.670 118.700 0.151 0.000 2.405 331 N HA -0.049 4.701 4.740 0.018 0.000 0.175 331 N C 0.971 176.587 175.510 0.178 0.000 1.051 331 N CA 0.697 53.845 53.050 0.164 0.000 0.899 331 N CB 0.908 39.492 38.487 0.162 0.000 1.000 331 N HN 0.483 nan 8.380 nan 0.000 0.451 332 V N -2.186 117.815 119.914 0.146 0.000 3.017 332 V HA 0.437 4.567 4.120 0.018 0.000 0.354 332 V C 0.032 176.180 176.094 0.090 0.000 1.389 332 V CA -0.311 62.053 62.300 0.105 0.000 1.163 332 V CB -0.160 31.707 31.823 0.073 0.000 1.178 332 V HN 0.149 nan 8.190 nan 0.000 0.547 333 T N -3.831 110.788 114.554 0.108 0.000 2.812 333 T HA 0.466 4.827 4.350 0.018 0.000 0.294 333 T C -1.248 173.494 174.700 0.070 0.000 1.159 333 T CA -0.328 61.818 62.100 0.077 0.000 1.008 333 T CB 2.111 71.016 68.868 0.063 0.000 1.289 333 T HN 0.158 nan 8.240 nan 0.000 0.514 334 D N 1.346 121.772 120.400 0.042 0.000 2.338 334 D HA 0.257 4.908 4.640 0.018 0.000 0.255 334 D C -1.524 174.736 176.300 -0.068 0.000 1.237 334 D CA -1.949 52.076 54.000 0.041 0.000 0.883 334 D CB 1.375 42.232 40.800 0.095 0.000 1.087 334 D HN 0.107 nan 8.370 nan 0.000 0.485 335 P HA -0.176 nan 4.420 nan 0.000 0.218 335 P C 1.651 178.737 177.300 -0.356 0.000 1.154 335 P CA 1.153 64.117 63.100 -0.226 0.000 0.872 335 P CB 0.241 31.937 31.700 -0.006 0.000 0.790 336 I N -0.658 119.764 120.570 -0.247 0.000 2.226 336 I HA -0.241 3.940 4.170 0.018 0.000 0.245 336 I C 2.271 178.109 176.117 -0.466 0.000 1.100 336 I CA 1.569 62.652 61.300 -0.362 0.000 1.374 336 I CB -0.703 37.034 38.000 -0.438 0.000 1.057 336 I HN 0.041 nan 8.210 nan 0.000 0.413 337 E N 0.472 120.402 120.200 -0.450 0.000 2.077 337 E HA -0.167 4.194 4.350 0.018 0.000 0.193 337 E C 2.360 178.815 176.600 -0.242 0.000 0.989 337 E CA 1.455 57.654 56.400 -0.335 0.000 0.800 337 E CB -0.122 29.474 29.700 -0.172 0.000 0.746 337 E HN 0.336 nan 8.360 nan 0.000 0.452 338 S N 1.020 116.554 115.700 -0.277 0.000 2.368 338 S HA -0.099 4.381 4.470 0.018 0.000 0.225 338 S C 2.030 176.482 174.600 -0.247 0.000 1.030 338 S CA 0.780 58.828 58.200 -0.254 0.000 0.999 338 S CB -0.154 62.830 63.200 -0.361 0.000 0.844 338 S HN 0.177 nan 8.310 nan 0.000 0.459 339 L N 0.751 121.758 121.223 -0.361 0.000 2.093 339 L HA -0.079 4.272 4.340 0.018 0.000 0.208 339 L C 2.165 178.953 176.870 -0.137 0.000 1.085 339 L CA 0.947 55.666 54.840 -0.201 0.000 0.755 339 L CB -0.478 41.457 42.059 -0.207 0.000 0.904 339 L HN 0.316 nan 8.230 nan 0.000 0.435 340 I N 0.034 120.498 120.570 -0.178 0.000 2.142 340 I HA -0.313 3.868 4.170 0.018 0.000 0.240 340 I C 2.127 178.192 176.117 -0.086 0.000 1.078 340 I CA 1.347 62.566 61.300 -0.137 0.000 1.343 340 I CB -0.281 37.612 38.000 -0.178 0.000 1.046 340 I HN 0.340 nan 8.210 nan 0.000 0.405 341 N N 0.294 118.944 118.700 -0.084 0.000 2.309 341 N HA -0.099 4.652 4.740 0.018 0.000 0.182 341 N C 1.945 177.435 175.510 -0.033 0.000 1.018 341 N CA 1.026 54.046 53.050 -0.050 0.000 0.876 341 N CB -0.171 38.292 38.487 -0.041 0.000 0.972 341 N HN 0.194 nan 8.380 nan 0.000 0.434 342 S N 0.554 116.239 115.700 -0.024 0.000 2.371 342 S HA 0.005 4.486 4.470 0.018 0.000 0.224 342 S C 2.077 176.671 174.600 -0.010 0.000 1.029 342 S CA 0.945 59.149 58.200 0.005 0.000 0.978 342 S CB -0.256 62.975 63.200 0.051 0.000 0.833 342 S HN 0.475 nan 8.310 nan 0.000 0.466 343 A N 2.321 125.136 122.820 -0.010 0.000 1.908 343 A HA -0.181 4.149 4.320 0.018 0.000 0.218 343 A C 1.845 179.416 177.584 -0.022 0.000 1.181 343 A CA 1.748 53.788 52.037 0.004 0.000 0.627 343 A CB -0.904 18.103 19.000 0.011 0.000 0.818 343 A HN 0.631 nan 8.150 nan 0.000 0.445 344 N N -0.897 117.783 118.700 -0.034 0.000 2.120 344 N HA -0.190 4.561 4.740 0.018 0.000 0.188 344 N C 1.836 177.297 175.510 -0.082 0.000 1.024 344 N CA 1.296 54.318 53.050 -0.047 0.000 0.852 344 N CB -0.141 38.322 38.487 -0.040 0.000 1.003 344 N HN 0.566 nan 8.380 nan 0.000 0.424 345 E N 1.356 121.510 120.200 -0.076 0.000 2.110 345 E HA -0.066 4.295 4.350 0.018 0.000 0.193 345 E C 1.711 178.206 176.600 -0.174 0.000 0.988 345 E CA 0.876 57.222 56.400 -0.089 0.000 0.804 345 E CB -0.072 29.602 29.700 -0.043 0.000 0.745 345 E HN 0.357 nan 8.360 nan 0.000 0.458 346 I N -0.147 120.291 120.570 -0.219 0.000 2.315 346 I HA -0.202 3.979 4.170 0.018 0.000 0.248 346 I C 2.486 178.212 176.117 -0.651 0.000 1.117 346 I CA 0.895 61.941 61.300 -0.423 0.000 1.404 346 I CB -0.207 37.591 38.000 -0.337 0.000 1.071 346 I HN 0.044 nan 8.210 nan 0.000 0.419 347 R N 0.241 120.506 120.500 -0.391 0.000 2.115 347 R HA -0.113 4.238 4.340 0.018 0.000 0.230 347 R C 2.426 178.523 176.300 -0.337 0.000 1.111 347 R CA 0.830 56.698 56.100 -0.387 0.000 0.976 347 R CB -0.222 30.003 30.300 -0.126 0.000 0.870 347 R HN 0.301 nan 8.270 nan 0.000 0.445 348 R N 0.550 120.897 120.500 -0.256 0.000 2.073 348 R HA -0.119 4.231 4.340 0.018 0.000 0.234 348 R C 2.093 178.273 176.300 -0.200 0.000 1.134 348 R CA 1.625 57.613 56.100 -0.186 0.000 0.952 348 R CB -0.212 30.014 30.300 -0.123 0.000 0.850 348 R HN 0.184 nan 8.270 nan 0.000 0.433 349 A N 0.048 122.711 122.820 -0.262 0.000 1.902 349 A HA -0.219 4.111 4.320 0.018 0.000 0.217 349 A C 2.002 179.372 177.584 -0.356 0.000 1.181 349 A CA 1.334 53.275 52.037 -0.159 0.000 0.623 349 A CB -0.857 18.058 19.000 -0.143 0.000 0.818 349 A HN 0.617 nan 8.150 nan 0.000 0.443 350 Y N 0.786 120.446 120.300 -1.066 0.000 2.145 350 Y HA -0.094 4.469 4.550 0.022 0.000 0.286 350 Y C 2.640 178.277 175.900 -0.439 0.000 1.145 350 Y CA 1.202 58.682 58.100 -1.033 0.000 1.148 350 Y CB -0.812 36.724 38.460 -1.539 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.303 122.836 122.820 -0.480 0.000 1.908 351 A HA -0.280 4.051 4.320 0.018 0.000 0.218 351 A C 2.126 179.571 177.584 -0.231 0.000 1.181 351 A CA 2.130 53.936 52.037 -0.385 0.000 0.627 351 A CB -0.835 18.032 19.000 -0.222 0.000 0.818 351 A HN 0.694 nan 8.150 nan 0.000 0.445 352 Q N -0.782 118.964 119.800 -0.091 0.000 2.119 352 Q HA -0.035 4.316 4.340 0.018 0.000 0.201 352 Q C 2.373 178.525 176.000 0.253 0.000 0.972 352 Q CA 1.223 57.070 55.803 0.074 0.000 0.847 352 Q CB -0.383 28.427 28.738 0.120 0.000 0.903 352 Q HN 0.691 nan 8.270 nan 0.000 0.433 353 A N 0.891 123.822 122.820 0.186 0.000 1.972 353 A HA -0.140 4.191 4.320 0.018 0.000 0.219 353 A C 1.997 179.557 177.584 -0.040 0.000 1.169 353 A CA 1.003 53.073 52.037 0.055 0.000 0.635 353 A CB -0.572 18.377 19.000 -0.084 0.000 0.810 353 A HN 0.301 nan 8.150 nan 0.000 0.446 354 L N -0.637 120.473 121.223 -0.188 0.000 2.275 354 L HA -0.084 4.266 4.340 0.018 0.000 0.215 354 L C 2.043 178.861 176.870 -0.087 0.000 1.119 354 L CA 0.547 55.270 54.840 -0.196 0.000 0.790 354 L CB -0.381 41.466 42.059 -0.353 0.000 0.919 354 L HN 0.380 nan 8.230 nan 0.000 0.443 355 L N -0.811 120.386 121.223 -0.042 0.000 2.492 355 L HA 0.018 4.369 4.340 0.018 0.000 0.223 355 L C 0.833 177.724 176.870 0.034 0.000 1.132 355 L CA -0.235 54.597 54.840 -0.012 0.000 0.850 355 L CB -0.137 41.911 42.059 -0.018 0.000 0.966 355 L HN -0.039 nan 8.230 nan 0.000 0.454 356 V N 1.479 121.439 119.914 0.077 0.000 2.557 356 V HA -0.135 3.996 4.120 0.018 0.000 0.301 356 V C 0.524 176.652 176.094 0.058 0.000 1.026 356 V CA 0.194 62.555 62.300 0.101 0.000 1.137 356 V CB 0.477 32.371 31.823 0.118 0.000 0.917 356 V HN 0.166 nan 8.190 nan 0.000 0.484 357 D N 5.806 126.244 120.400 0.063 0.000 2.416 357 D HA 0.060 4.711 4.640 0.018 0.000 0.240 357 D C 1.381 177.705 176.300 0.041 0.000 1.250 357 D CA -0.259 53.767 54.000 0.042 0.000 0.967 357 D CB 0.489 41.318 40.800 0.049 0.000 1.059 357 D HN 0.350 nan 8.370 nan 0.000 0.512 358 R N 2.945 123.460 120.500 0.025 0.000 2.105 358 R HA -0.134 4.216 4.340 0.018 0.000 0.239 358 R C 1.786 178.087 176.300 0.001 0.000 1.135 358 R CA 1.251 57.361 56.100 0.017 0.000 0.967 358 R CB -0.863 29.443 30.300 0.009 0.000 0.861 358 R HN 0.495 nan 8.270 nan 0.000 0.442 359 A N 1.211 124.023 122.820 -0.013 0.000 1.873 359 A HA -0.036 4.294 4.320 0.018 0.000 0.215 359 A C 2.425 179.963 177.584 -0.077 0.000 1.186 359 A CA 1.795 53.809 52.037 -0.039 0.000 0.616 359 A CB -0.602 18.376 19.000 -0.038 0.000 0.823 359 A HN 0.339 nan 8.150 nan 0.000 0.442 360 A N -0.500 122.279 122.820 -0.068 0.000 1.877 360 A HA -0.028 4.302 4.320 0.018 0.000 0.216 360 A C 2.134 179.644 177.584 -0.123 0.000 1.186 360 A CA 1.734 53.680 52.037 -0.151 0.000 0.620 360 A CB -0.681 18.317 19.000 -0.003 0.000 0.822 360 A HN 0.702 nan 8.150 nan 0.000 0.443 361 L N 0.034 121.291 121.223 0.057 0.000 2.042 361 L HA -0.138 4.213 4.340 0.018 0.000 0.210 361 L C 2.589 179.495 176.870 0.059 0.000 1.076 361 L CA 2.647 57.568 54.840 0.135 0.000 0.749 361 L CB -0.866 41.256 42.059 0.105 0.000 0.893 361 L HN 0.367 nan 8.230 nan 0.000 0.432 362 S N -0.676 115.021 115.700 -0.006 0.000 2.370 362 S HA -0.148 4.332 4.470 0.018 0.000 0.226 362 S C 2.050 176.620 174.600 -0.050 0.000 1.033 362 S CA 1.358 59.545 58.200 -0.022 0.000 1.011 362 S CB -0.883 62.297 63.200 -0.033 0.000 0.852 362 S HN 0.671 nan 8.310 nan 0.000 0.457 363 G N -0.661 108.056 108.800 -0.139 0.000 2.402 363 G HA2 -0.135 3.835 3.960 0.018 0.000 0.216 363 G HA3 -0.135 3.835 3.960 0.018 0.000 0.216 363 G C 1.136 175.954 174.900 -0.137 0.000 1.162 363 G CA 0.842 45.826 45.100 -0.194 0.000 0.777 363 G HN 0.589 nan 8.290 nan 0.000 0.539 364 Y N 0.934 121.238 120.300 0.005 0.000 2.293 364 Y HA -0.022 4.539 4.550 0.018 0.000 0.291 364 Y C 3.072 178.975 175.900 0.005 0.000 1.137 364 Y CA 1.021 59.125 58.100 0.007 0.000 1.202 364 Y CB -0.402 38.065 38.460 0.011 0.000 0.990 364 Y HN 0.292 nan 8.280 nan 0.000 0.537 365 Q N -0.398 119.485 119.800 0.138 0.000 2.083 365 Q HA -0.201 4.149 4.340 0.018 0.000 0.198 365 Q C 2.090 178.119 176.000 0.049 0.000 0.969 365 Q CA 1.474 57.325 55.803 0.079 0.000 0.838 365 Q CB -0.135 28.633 28.738 0.050 0.000 0.900 365 Q HN 0.321 nan 8.270 nan 0.000 0.436 366 E N 1.342 121.559 120.200 0.028 0.000 2.110 366 E HA -0.177 4.183 4.350 0.018 0.000 0.193 366 E C 0.787 177.401 176.600 0.023 0.000 0.988 366 E CA 1.294 57.702 56.400 0.013 0.000 0.804 366 E CB 0.033 29.729 29.700 -0.007 0.000 0.745 366 E HN 0.241 nan 8.360 nan 0.000 0.458 367 D N -0.224 120.200 120.400 0.040 0.000 2.339 367 D HA 0.029 4.680 4.640 0.018 0.000 0.217 367 D C -0.350 175.986 176.300 0.060 0.000 1.050 367 D CA 0.242 54.272 54.000 0.050 0.000 0.856 367 D CB -0.302 40.536 40.800 0.064 0.000 0.922 367 D HN 0.255 nan 8.370 nan 0.000 0.518 368 N N 1.375 120.111 118.700 0.061 0.000 2.735 368 N HA -0.180 4.571 4.740 0.018 0.000 0.248 368 N C -0.665 174.878 175.510 0.055 0.000 1.083 368 N CA 0.430 53.511 53.050 0.050 0.000 0.703 368 N CB -0.691 37.816 38.487 0.032 0.000 1.005 368 N HN 0.094 nan 8.380 nan 0.000 0.550 369 D N 0.003 120.456 120.400 0.089 0.000 2.564 369 D HA 0.453 5.104 4.640 0.018 0.000 0.226 369 D C 1.110 177.416 176.300 0.010 0.000 1.149 369 D CA 0.300 54.337 54.000 0.061 0.000 0.994 369 D CB 0.155 41.041 40.800 0.143 0.000 1.029 369 D HN 0.375 nan 8.370 nan 0.000 0.517 370 A N 3.483 126.304 122.820 0.003 0.000 1.908 370 A HA -0.193 4.138 4.320 0.018 0.000 0.218 370 A C 2.096 179.655 177.584 -0.042 0.000 1.181 370 A CA 1.064 53.097 52.037 -0.007 0.000 0.627 370 A CB -0.523 18.477 19.000 0.000 0.000 0.818 370 A HN 0.604 nan 8.150 nan 0.000 0.445 371 L N -1.454 119.729 121.223 -0.066 0.000 2.017 371 L HA -0.170 4.181 4.340 0.018 0.000 0.208 371 L C 2.448 179.217 176.870 -0.168 0.000 1.073 371 L CA 1.729 56.515 54.840 -0.091 0.000 0.745 371 L CB -0.202 41.809 42.059 -0.080 0.000 0.894 371 L HN 0.280 nan 8.230 nan 0.000 0.432 372 M N -0.657 118.756 119.600 -0.310 0.000 2.254 372 M HA -0.049 4.441 4.480 0.018 0.000 0.265 372 M C 2.412 178.400 176.300 -0.521 0.000 1.066 372 M CA 1.456 56.383 55.300 -0.621 0.000 1.123 372 M CB -1.440 30.360 32.600 -1.333 0.000 1.388 372 M HN 0.455 nan 8.290 nan 0.000 0.425 373 A N -0.612 122.057 122.820 -0.252 0.000 1.877 373 A HA -0.163 4.167 4.320 0.018 0.000 0.216 373 A C 2.389 179.987 177.584 0.023 0.000 1.186 373 A CA 2.410 54.450 52.037 0.005 0.000 0.620 373 A CB -1.198 17.846 19.000 0.073 0.000 0.822 373 A HN 0.426 nan 8.150 nan 0.000 0.443 374 T N -1.060 113.495 114.554 0.001 0.000 2.821 374 T HA -0.125 4.236 4.350 0.018 0.000 0.267 374 T C 1.905 176.631 174.700 0.044 0.000 1.046 374 T CA 1.825 63.954 62.100 0.049 0.000 1.139 374 T CB -0.228 68.664 68.868 0.040 0.000 0.871 374 T HN 0.584 nan 8.240 nan 0.000 0.454 375 E N 0.373 120.557 120.200 -0.027 0.000 2.204 375 E HA -0.060 4.301 4.350 0.018 0.000 0.194 375 E C 2.128 178.732 176.600 0.006 0.000 0.989 375 E CA 1.443 57.823 56.400 -0.033 0.000 0.824 375 E CB -0.595 29.051 29.700 -0.089 0.000 0.756 375 E HN 0.404 nan 8.360 nan 0.000 0.477 376 T N 0.722 115.291 114.554 0.025 0.000 2.777 376 T HA -0.056 4.305 4.350 0.018 0.000 0.266 376 T C 1.737 176.520 174.700 0.138 0.000 1.040 376 T CA 1.195 63.355 62.100 0.099 0.000 1.141 376 T CB -0.171 68.805 68.868 0.180 0.000 0.868 376 T HN 0.141 nan 8.240 nan 0.000 0.444 377 L N 0.394 121.724 121.223 0.178 0.000 2.056 377 L HA -0.052 4.299 4.340 0.018 0.000 0.207 377 L C 2.744 179.766 176.870 0.254 0.000 1.078 377 L CA 0.978 56.003 54.840 0.309 0.000 0.749 377 L CB -0.398 41.892 42.059 0.384 0.000 0.901 377 L HN 0.068 nan 8.230 nan 0.000 0.433 378 K N 0.453 120.943 120.400 0.150 0.000 2.147 378 K HA -0.133 4.197 4.320 0.018 0.000 0.205 378 K C 2.110 178.707 176.600 -0.005 0.000 1.049 378 K CA 1.189 57.504 56.287 0.047 0.000 0.936 378 K CB -0.288 32.204 32.500 -0.013 0.000 0.722 378 K HN 0.318 nan 8.250 nan 0.000 0.446 379 R N 0.121 120.628 120.500 0.013 0.000 2.120 379 R HA -0.073 4.278 4.340 0.018 0.000 0.234 379 R C 2.228 178.510 176.300 -0.030 0.000 1.123 379 R CA 1.223 57.314 56.100 -0.015 0.000 0.975 379 R CB -0.212 30.093 30.300 0.008 0.000 0.866 379 R HN 0.159 nan 8.270 nan 0.000 0.446 380 A N 0.139 122.968 122.820 0.014 0.000 1.861 380 A HA -0.158 4.173 4.320 0.018 0.000 0.212 380 A C 1.913 179.419 177.584 -0.130 0.000 1.199 380 A CA 0.740 52.784 52.037 0.011 0.000 0.613 380 A CB -0.697 18.411 19.000 0.180 0.000 0.846 380 A HN 0.387 nan 8.150 nan 0.000 0.446 381 Y N 0.955 120.972 120.300 -0.471 0.000 2.274 381 Y HA -0.153 4.405 4.550 0.014 0.000 0.290 381 Y C 2.301 177.969 175.900 -0.387 0.000 1.145 381 Y CA 1.828 59.485 58.100 -0.738 0.000 1.203 381 Y CB -0.203 37.621 38.460 -1.060 0.000 0.984 381 Y HN 0.231 nan 8.280 nan 0.000 0.533 382 R N -0.379 119.883 120.500 -0.396 0.000 2.235 382 R HA 0.003 4.353 4.340 0.018 0.000 0.213 382 R C 0.368 176.478 176.300 -0.317 0.000 1.059 382 R CA 0.841 56.708 56.100 -0.390 0.000 0.997 382 R CB -0.463 29.707 30.300 -0.217 0.000 0.884 382 R HN 0.151 nan 8.270 nan 0.000 0.462 383 T N 1.690 116.086 114.554 -0.264 0.000 2.853 383 T HA -0.034 4.327 4.350 0.018 0.000 0.298 383 T C -0.153 174.416 174.700 -0.218 0.000 0.978 383 T CA -0.062 61.919 62.100 -0.199 0.000 1.152 383 T CB 0.883 69.662 68.868 -0.149 0.000 0.914 383 T HN -0.008 nan 8.240 nan 0.000 0.539 384 D N 3.403 123.695 120.400 -0.181 0.000 2.374 384 D HA 0.088 4.738 4.640 0.018 0.000 0.240 384 D C 1.106 177.326 176.300 -0.133 0.000 1.229 384 D CA -0.681 53.221 54.000 -0.163 0.000 0.895 384 D CB 0.398 41.119 40.800 -0.132 0.000 1.046 384 D HN 0.351 nan 8.370 nan 0.000 0.498 385 V N 1.670 121.504 119.914 -0.134 0.000 3.577 385 V HA 0.127 4.257 4.120 0.018 0.000 0.294 385 V C 1.670 177.722 176.094 -0.071 0.000 1.317 385 V CA 0.047 62.283 62.300 -0.107 0.000 1.169 385 V CB -0.007 31.747 31.823 -0.116 0.000 1.011 385 V HN 0.283 nan 8.190 nan 0.000 0.426 386 E N 2.575 122.735 120.200 -0.067 0.000 2.097 386 E HA -0.112 4.248 4.350 0.018 0.000 0.196 386 E C -0.162 176.439 176.600 0.001 0.000 1.000 386 E CA 2.300 58.677 56.400 -0.038 0.000 0.804 386 E CB -1.435 28.240 29.700 -0.042 0.000 0.740 386 E HN 0.506 nan 8.360 nan 0.000 0.454 387 P HA -0.121 nan 4.420 nan 0.000 0.216 387 P C 1.217 178.638 177.300 0.201 0.000 1.150 387 P CA 1.344 64.505 63.100 0.102 0.000 0.837 387 P CB -0.038 31.709 31.700 0.079 0.000 0.786 388 I N -1.867 118.778 120.570 0.126 0.000 2.252 388 I HA -0.207 3.974 4.170 0.018 0.000 0.245 388 I C 1.918 178.093 176.117 0.097 0.000 1.102 388 I CA 1.125 62.524 61.300 0.166 0.000 1.385 388 I CB -0.635 37.387 38.000 0.037 0.000 1.064 388 I HN -0.090 nan 8.210 nan 0.000 0.414 389 L N 0.890 122.134 121.223 0.035 0.000 2.046 389 L HA -0.151 4.200 4.340 0.018 0.000 0.208 389 L C 2.724 179.606 176.870 0.021 0.000 1.077 389 L CA 2.140 56.988 54.840 0.013 0.000 0.747 389 L CB -1.364 40.685 42.059 -0.017 0.000 0.896 389 L HN 0.190 nan 8.230 nan 0.000 0.432 390 A N -0.868 121.966 122.820 0.024 0.000 1.902 390 A HA -0.224 4.106 4.320 0.018 0.000 0.217 390 A C 2.320 179.901 177.584 -0.004 0.000 1.181 390 A CA 1.677 53.722 52.037 0.012 0.000 0.623 390 A CB -0.505 18.503 19.000 0.014 0.000 0.818 390 A HN 0.396 nan 8.150 nan 0.000 0.443 391 E N 0.371 120.567 120.200 -0.006 0.000 2.106 391 E HA -0.038 4.322 4.350 0.018 0.000 0.192 391 E C 1.972 178.533 176.600 -0.064 0.000 0.984 391 E CA 1.524 57.862 56.400 -0.104 0.000 0.806 391 E CB -0.483 29.040 29.700 -0.296 0.000 0.750 391 E HN 0.451 nan 8.360 nan 0.000 0.458 392 A N 0.876 123.695 122.820 -0.003 0.000 1.908 392 A HA -0.204 4.127 4.320 0.018 0.000 0.218 392 A C 2.247 179.841 177.584 0.018 0.000 1.181 392 A CA 1.741 53.788 52.037 0.016 0.000 0.627 392 A CB -0.497 18.528 19.000 0.041 0.000 0.818 392 A HN 0.218 nan 8.150 nan 0.000 0.445 393 R N -1.132 119.378 120.500 0.016 0.000 2.070 393 R HA -0.116 4.234 4.340 0.018 0.000 0.233 393 R C 2.569 178.873 176.300 0.007 0.000 1.137 393 R CA 1.513 57.625 56.100 0.020 0.000 0.945 393 R CB -0.376 29.933 30.300 0.015 0.000 0.845 393 R HN 0.551 nan 8.270 nan 0.000 0.430 394 R N 1.111 121.603 120.500 -0.013 0.000 2.091 394 R HA -0.139 4.211 4.340 0.018 0.000 0.238 394 R C 2.097 178.382 176.300 -0.024 0.000 1.136 394 R CA 1.596 57.681 56.100 -0.025 0.000 0.959 394 R CB -0.031 30.240 30.300 -0.049 0.000 0.856 394 R HN 0.174 nan 8.270 nan 0.000 0.437 395 R N -0.732 119.749 120.500 -0.031 0.000 2.189 395 R HA -0.033 4.317 4.340 0.018 0.000 0.218 395 R C 1.461 177.764 176.300 0.005 0.000 1.074 395 R CA 1.570 57.656 56.100 -0.024 0.000 0.991 395 R CB 0.135 30.414 30.300 -0.035 0.000 0.883 395 R HN 0.355 nan 8.270 nan 0.000 0.457 396 T N -3.806 110.760 114.554 0.021 0.000 3.134 396 T HA 0.311 4.672 4.350 0.018 0.000 0.260 396 T C 1.101 175.827 174.700 0.044 0.000 1.027 396 T CA 0.256 62.381 62.100 0.041 0.000 0.913 396 T CB 1.189 70.097 68.868 0.067 0.000 1.046 396 T HN 0.316 nan 8.240 nan 0.000 0.553 397 G N 0.072 108.893 108.800 0.035 0.000 2.176 397 G HA2 -0.038 3.933 3.960 0.018 0.000 0.232 397 G HA3 -0.038 3.933 3.960 0.018 0.000 0.232 397 G C 0.460 175.388 174.900 0.047 0.000 0.986 397 G CA -0.281 44.847 45.100 0.048 0.000 0.643 397 G HN 0.980 nan 8.290 nan 0.000 0.522 398 G N -0.294 108.526 108.800 0.034 0.000 2.531 398 G HA2 0.811 4.782 3.960 0.018 0.000 0.281 398 G HA3 0.811 4.782 3.960 0.018 0.000 0.281 398 G C 0.216 175.126 174.900 0.017 0.000 1.382 398 G CA 0.260 45.377 45.100 0.028 0.000 1.045 398 G HN 1.506 nan 8.290 nan 0.000 0.533 399 A N -1.328 121.501 122.820 0.015 0.000 2.305 399 A HA 0.563 4.894 4.320 0.018 0.000 0.322 399 A C 1.161 178.748 177.584 0.005 0.000 1.187 399 A CA -0.506 51.538 52.037 0.011 0.000 0.825 399 A CB 1.632 20.643 19.000 0.019 0.000 1.164 399 A HN 0.658 nan 8.150 nan 0.000 0.498 400 V N 1.225 121.139 119.914 0.000 0.000 2.332 400 V HA -0.115 4.015 4.120 0.018 0.000 0.248 400 V C 0.822 176.917 176.094 0.001 0.000 1.055 400 V CA 2.475 64.774 62.300 -0.003 0.000 1.038 400 V CB -0.302 31.517 31.823 -0.006 0.000 0.651 400 V HN 0.896 nan 8.190 nan 0.000 0.450 401 D N -1.560 118.843 120.400 0.005 0.000 2.408 401 D HA 0.243 4.893 4.640 0.018 0.000 0.261 401 D C -1.961 174.349 176.300 0.017 0.000 1.190 401 D CA -2.080 51.925 54.000 0.008 0.000 0.910 401 D CB 1.902 42.707 40.800 0.009 0.000 1.097 401 D HN 0.056 nan 8.370 nan 0.000 0.522 402 P HA -0.182 nan 4.420 nan 0.000 0.214 402 P C 1.674 179.002 177.300 0.047 0.000 1.169 402 P CA 0.737 63.847 63.100 0.017 0.000 0.908 402 P CB 0.461 32.153 31.700 -0.014 0.000 0.791 403 V N -0.174 119.759 119.914 0.031 0.000 2.407 403 V HA -0.264 3.867 4.120 0.018 0.000 0.248 403 V C 2.460 178.628 176.094 0.124 0.000 1.055 403 V CA 2.206 64.550 62.300 0.073 0.000 1.049 403 V CB -1.771 30.070 31.823 0.031 0.000 0.662 403 V HN 0.113 nan 8.190 nan 0.000 0.455 404 A N -0.254 122.609 122.820 0.072 0.000 1.902 404 A HA -0.223 4.108 4.320 0.018 0.000 0.217 404 A C 2.408 180.030 177.584 0.064 0.000 1.181 404 A CA 2.520 54.592 52.037 0.058 0.000 0.623 404 A CB -0.951 18.068 19.000 0.032 0.000 0.818 404 A HN 0.498 nan 8.150 nan 0.000 0.443 405 T N -1.592 113.003 114.554 0.068 0.000 2.777 405 T HA -0.140 4.220 4.350 0.018 0.000 0.266 405 T C 1.782 176.535 174.700 0.089 0.000 1.040 405 T CA 1.544 63.680 62.100 0.060 0.000 1.141 405 T CB -0.428 68.471 68.868 0.051 0.000 0.868 405 T HN 0.568 nan 8.240 nan 0.000 0.444 406 Y N 2.400 122.698 120.300 -0.003 0.000 2.128 406 Y HA -0.176 4.385 4.550 0.018 0.000 0.284 406 Y C 2.447 178.370 175.900 0.038 0.000 1.154 406 Y CA 1.362 59.464 58.100 0.004 0.000 1.149 406 Y CB -0.205 38.245 38.460 -0.015 0.000 0.976 406 Y HN 0.014 nan 8.280 nan 0.000 0.505 407 R N -0.124 120.388 120.500 0.019 0.000 2.075 407 R HA -0.092 4.258 4.340 0.018 0.000 0.232 407 R C 2.495 178.749 176.300 -0.075 0.000 1.126 407 R CA 1.079 57.137 56.100 -0.071 0.000 0.963 407 R CB -0.676 29.647 30.300 0.038 0.000 0.858 407 R HN 0.438 nan 8.270 nan 0.000 0.435 408 A N 1.153 123.957 122.820 -0.028 0.000 2.019 408 A HA -0.163 4.167 4.320 0.018 0.000 0.219 408 A C 2.182 179.745 177.584 -0.035 0.000 1.164 408 A CA 1.789 53.812 52.037 -0.023 0.000 0.644 408 A CB -0.413 18.584 19.000 -0.004 0.000 0.805 408 A HN 0.434 nan 8.150 nan 0.000 0.449 409 S N -1.491 114.179 115.700 -0.050 0.000 2.461 409 S HA 0.293 4.773 4.470 0.018 0.000 0.228 409 S C 1.555 176.126 174.600 -0.049 0.000 1.005 409 S CA 1.210 59.391 58.200 -0.032 0.000 0.942 409 S CB -0.633 62.565 63.200 -0.004 0.000 0.776 409 S HN 1.943 nan 8.310 nan 0.000 0.514 410 G N 0.459 109.192 108.800 -0.112 0.000 2.179 410 G HA2 -0.385 3.585 3.960 0.018 0.000 0.257 410 G HA3 -0.385 3.585 3.960 0.018 0.000 0.257 410 G C 0.213 175.045 174.900 -0.113 0.000 1.010 410 G CA 0.506 45.539 45.100 -0.111 0.000 0.736 410 G HN 0.637 nan 8.290 nan 0.000 0.513 411 Y N 0.823 120.950 120.300 -0.288 0.000 2.114 411 Y HA -0.209 4.352 4.550 0.019 0.000 0.282 411 Y C 2.798 178.616 175.900 -0.136 0.000 1.165 411 Y CA 2.817 60.796 58.100 -0.200 0.000 1.148 411 Y CB -0.199 38.138 38.460 -0.206 0.000 0.972 411 Y HN 0.337 nan 8.280 nan 0.000 0.504 412 R N 0.958 121.380 120.500 -0.130 0.000 2.083 412 R HA -0.168 4.183 4.340 0.018 0.000 0.237 412 R C 2.286 178.519 176.300 -0.111 0.000 1.137 412 R CA 1.913 57.985 56.100 -0.047 0.000 0.951 412 R CB -1.291 29.041 30.300 0.054 0.000 0.851 412 R HN 0.426 nan 8.270 nan 0.000 0.434 413 A N 0.685 123.441 122.820 -0.106 0.000 1.972 413 A HA -0.159 4.171 4.320 0.018 0.000 0.219 413 A C 2.267 179.783 177.584 -0.113 0.000 1.169 413 A CA 1.579 53.566 52.037 -0.084 0.000 0.635 413 A CB -0.639 18.322 19.000 -0.065 0.000 0.810 413 A HN 0.448 nan 8.150 nan 0.000 0.446 414 R N 0.259 120.656 120.500 -0.172 0.000 2.070 414 R HA -0.125 4.226 4.340 0.018 0.000 0.233 414 R C 2.035 178.206 176.300 -0.214 0.000 1.137 414 R CA 2.292 58.279 56.100 -0.189 0.000 0.945 414 R CB -0.592 29.568 30.300 -0.232 0.000 0.845 414 R HN 0.487 nan 8.270 nan 0.000 0.430 415 V N -1.416 118.297 119.914 -0.335 0.000 2.759 415 V HA 0.047 4.178 4.120 0.018 0.000 0.256 415 V C 2.327 178.352 176.094 -0.115 0.000 1.080 415 V CA 1.458 63.610 62.300 -0.247 0.000 1.101 415 V CB -0.905 30.731 31.823 -0.312 0.000 0.698 415 V HN 0.385 nan 8.190 nan 0.000 0.477 416 A N 0.754 123.517 122.820 -0.096 0.000 1.969 416 A HA 0.160 4.491 4.320 0.018 0.000 0.218 416 A C 2.399 179.961 177.584 -0.036 0.000 1.169 416 A CA 1.986 53.998 52.037 -0.043 0.000 0.635 416 A CB -0.778 18.204 19.000 -0.031 0.000 0.810 416 A HN 0.902 nan 8.150 nan 0.000 0.445 417 A N -0.356 122.434 122.820 -0.051 0.000 2.021 417 A HA 0.013 4.343 4.320 0.018 0.000 0.216 417 A C 1.799 179.364 177.584 -0.031 0.000 1.163 417 A CA 1.176 53.192 52.037 -0.036 0.000 0.676 417 A CB -0.252 18.724 19.000 -0.040 0.000 0.818 417 A HN 0.612 nan 8.150 nan 0.000 0.453 418 E N -0.373 119.801 120.200 -0.043 0.000 2.250 418 E HA 0.019 4.379 4.350 0.018 0.000 0.192 418 E C 0.302 176.895 176.600 -0.012 0.000 0.986 418 E CA 0.199 56.582 56.400 -0.029 0.000 0.849 418 E CB 0.158 29.835 29.700 -0.039 0.000 0.797 418 E HN 0.480 nan 8.360 nan 0.000 0.482 419 R N 1.260 121.753 120.500 -0.012 0.000 2.668 419 R HA 0.355 4.705 4.340 0.018 0.000 0.279 419 R C -2.562 173.743 176.300 0.009 0.000 0.976 419 R CA -2.135 53.969 56.100 0.006 0.000 0.978 419 R CB 0.728 31.036 30.300 0.013 0.000 1.133 419 R HN -0.135 nan 8.270 nan 0.000 0.484 420 P HA 0.005 nan 4.420 nan 0.000 0.269 420 P C -0.793 176.518 177.300 0.019 0.000 1.215 420 P CA -0.013 63.097 63.100 0.017 0.000 0.780 420 P CB 0.595 32.307 31.700 0.021 0.000 0.898 421 A N 1.993 124.824 122.820 0.018 0.000 2.366 421 A HA 0.441 4.772 4.320 0.018 0.000 0.249 421 A C 0.331 177.931 177.584 0.026 0.000 1.084 421 A CA 0.239 52.289 52.037 0.022 0.000 0.794 421 A CB -0.129 18.883 19.000 0.021 0.000 1.034 421 A HN 0.493 nan 8.150 nan 0.000 0.491 422 S N -1.392 114.327 115.700 0.032 0.000 2.704 422 S HA 0.675 5.156 4.470 0.018 0.000 0.305 422 S C -0.389 174.231 174.600 0.035 0.000 1.107 422 S CA -0.132 58.087 58.200 0.032 0.000 0.993 422 S CB 1.629 64.852 63.200 0.038 0.000 1.110 422 S HN 1.510 nan 8.310 nan 0.000 0.534 423 V N -0.708 119.224 119.914 0.029 0.000 2.577 423 V HA 0.930 5.060 4.120 0.018 0.000 0.303 423 V C -0.087 176.020 176.094 0.021 0.000 1.042 423 V CA -1.216 61.102 62.300 0.030 0.000 0.872 423 V CB 0.767 32.603 31.823 0.021 0.000 0.998 423 V HN 0.986 nan 8.190 nan 0.000 0.423 424 A N 3.378 126.221 122.820 0.038 0.000 2.407 424 A HA 0.901 5.232 4.320 0.018 0.000 0.248 424 A C 0.692 178.251 177.584 -0.042 0.000 1.082 424 A CA 0.545 52.585 52.037 0.004 0.000 0.785 424 A CB 0.429 19.491 19.000 0.103 0.000 1.020 424 A HN 2.133 nan 8.150 nan 0.000 0.489 425 G N -0.419 108.308 108.800 -0.122 0.000 2.749 425 G HA2 0.635 4.606 3.960 0.018 0.000 0.300 425 G HA3 0.635 4.606 3.960 0.018 0.000 0.300 425 G C -0.012 174.797 174.900 -0.151 0.000 1.352 425 G CA -0.044 44.998 45.100 -0.097 0.000 0.789 425 G HN 1.219 nan 8.290 nan 0.000 0.509 426 G N -1.506 107.243 108.800 -0.085 0.000 2.525 426 G HA2 0.617 4.588 3.960 0.018 0.000 0.287 426 G HA3 0.617 4.588 3.960 0.018 0.000 0.287 426 G C 0.444 175.301 174.900 -0.072 0.000 1.350 426 G CA 0.323 45.382 45.100 -0.069 0.000 1.039 426 G HN 1.073 nan 8.290 nan 0.000 0.513 427 G N -1.939 106.832 108.800 -0.049 0.000 2.828 427 G HA2 0.450 4.421 3.960 0.018 0.000 0.244 427 G HA3 0.450 4.421 3.960 0.018 0.000 0.244 427 G C 0.894 175.763 174.900 -0.051 0.000 1.365 427 G CA 0.198 45.261 45.100 -0.060 0.000 1.041 427 G HN 1.041 nan 8.290 nan 0.000 0.560 428 G N -0.543 108.226 108.800 -0.052 0.000 3.026 428 G HA2 0.111 4.082 3.960 0.018 0.000 0.208 428 G HA3 0.111 4.082 3.960 0.018 0.000 0.208 428 G C 1.526 176.401 174.900 -0.041 0.000 1.169 428 G CA 0.676 45.760 45.100 -0.027 0.000 0.788 428 G HN 0.659 nan 8.290 nan 0.000 0.533 429 I N -0.906 119.609 120.570 -0.092 0.000 2.264 429 I HA 0.112 4.292 4.170 0.018 0.000 0.248 429 I C 1.149 177.248 176.117 -0.030 0.000 1.111 429 I CA 0.825 62.067 61.300 -0.097 0.000 1.382 429 I CB -0.341 37.551 38.000 -0.180 0.000 1.060 429 I HN 0.190 nan 8.210 nan 0.000 0.418 430 I N -1.638 118.924 120.570 -0.013 0.000 3.145 430 I HA 0.797 4.978 4.170 0.018 0.000 0.313 430 I C 0.778 176.900 176.117 0.009 0.000 1.122 430 I CA -0.974 60.330 61.300 0.008 0.000 0.987 430 I CB 1.214 39.226 38.000 0.020 0.000 1.236 430 I HN -0.023 nan 8.210 nan 0.000 0.453 431 G N 0.000 108.808 108.800 0.013 0.000 5.446 431 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 431 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 431 G CA 0.000 45.107 45.100 0.012 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925