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 3iud_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 AHMIDQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA 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 0.000 176.670 176.600 0.117 0.000 1.382 3 E CA 0.000 56.519 56.400 0.199 0.000 0.976 3 E CB 0.000 29.771 29.700 0.119 0.000 0.812 4 F N 1.283 121.244 119.950 0.019 0.000 2.460 4 F HA 0.434 4.960 4.527 -0.001 0.000 0.341 4 F C 1.296 177.117 175.800 0.035 0.000 1.130 4 F CA -1.133 56.876 58.000 0.015 0.000 0.962 4 F CB 1.557 40.562 39.000 0.009 0.000 1.171 4 F HN 0.397 nan 8.300 nan 0.000 0.436 5 R N 1.730 122.313 120.500 0.137 0.000 2.120 5 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 5 R C 0.309 176.711 176.300 0.171 0.000 1.123 5 R CA 0.976 57.163 56.100 0.146 0.000 0.975 5 R CB -0.044 30.276 30.300 0.034 0.000 0.866 5 R HN 0.327 nan 8.270 nan 0.000 0.446 6 I N 0.820 121.477 120.570 0.144 0.000 2.378 6 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 6 I C 0.139 176.347 176.117 0.151 0.000 0.992 6 I CA -1.738 59.641 61.300 0.132 0.000 1.154 6 I CB 1.243 39.291 38.000 0.080 0.000 1.315 6 I HN -0.090 nan 8.210 nan 0.000 0.448 7 A N 6.132 129.011 122.820 0.098 0.000 2.567 7 A HA 0.026 4.345 4.320 -0.001 0.000 0.240 7 A C 1.229 178.816 177.584 0.005 0.000 1.053 7 A CA 0.172 52.233 52.037 0.039 0.000 0.755 7 A CB 0.054 19.067 19.000 0.021 0.000 0.978 7 A HN 0.821 nan 8.150 nan 0.000 0.507 8 Q N 1.155 120.902 119.800 -0.088 0.000 2.291 8 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 8 Q C 1.111 177.069 176.000 -0.069 0.000 0.976 8 Q CA 1.410 57.141 55.803 -0.120 0.000 0.875 8 Q CB -0.068 28.477 28.738 -0.320 0.000 0.927 8 Q HN 0.998 nan 8.270 nan 0.000 0.450 9 D N 0.038 120.402 120.400 -0.060 0.000 2.224 9 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 9 D C 1.740 178.029 176.300 -0.019 0.000 0.965 9 D CA 0.735 54.712 54.000 -0.040 0.000 0.852 9 D CB -0.267 40.511 40.800 -0.036 0.000 0.947 9 D HN 0.093 nan 8.370 nan 0.000 0.494 10 V N 0.615 120.525 119.914 -0.007 0.000 2.488 10 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 10 V C 2.855 178.955 176.094 0.010 0.000 1.046 10 V CA 0.929 63.232 62.300 0.005 0.000 1.053 10 V CB -0.099 31.733 31.823 0.016 0.000 0.679 10 V HN 0.097 nan 8.190 nan 0.000 0.458 11 V N 0.566 120.490 119.914 0.016 0.000 2.295 11 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 11 V C 2.734 178.833 176.094 0.009 0.000 1.049 11 V CA 2.036 64.350 62.300 0.024 0.000 1.024 11 V CB -1.152 30.698 31.823 0.043 0.000 0.648 11 V HN 0.541 nan 8.190 nan 0.000 0.447 12 A N -0.103 122.715 122.820 -0.003 0.000 1.877 12 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 12 A C 2.428 180.007 177.584 -0.008 0.000 1.186 12 A CA 2.088 54.119 52.037 -0.010 0.000 0.620 12 A CB -0.582 18.405 19.000 -0.022 0.000 0.822 12 A HN 0.456 nan 8.150 nan 0.000 0.443 13 R N -0.489 120.007 120.500 -0.008 0.000 2.082 13 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 13 R C 1.633 177.931 176.300 -0.003 0.000 1.136 13 R CA 1.667 57.763 56.100 -0.007 0.000 0.935 13 R CB -0.257 30.039 30.300 -0.006 0.000 0.842 13 R HN 0.393 nan 8.270 nan 0.000 0.430 14 E N 0.200 120.401 120.200 0.001 0.000 2.472 14 E HA -0.115 4.235 4.350 -0.001 0.000 0.200 14 E C 1.052 177.654 176.600 0.003 0.000 1.046 14 E CA 0.786 57.189 56.400 0.005 0.000 0.871 14 E CB -0.225 29.482 29.700 0.012 0.000 0.806 14 E HN 0.515 nan 8.360 nan 0.000 0.533 15 N N 0.093 118.793 118.700 -0.000 0.000 2.436 15 N HA -0.059 4.680 4.740 -0.001 0.000 0.178 15 N C 0.989 176.494 175.510 -0.008 0.000 1.026 15 N CA 0.211 53.258 53.050 -0.004 0.000 0.880 15 N CB 0.326 38.810 38.487 -0.005 0.000 1.061 15 N HN -0.009 nan 8.380 nan 0.000 0.434 16 D N 1.151 121.546 120.400 -0.009 0.000 2.178 16 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 16 D C 1.698 177.993 176.300 -0.008 0.000 0.980 16 D CA 0.791 54.784 54.000 -0.010 0.000 0.842 16 D CB -0.087 40.706 40.800 -0.011 0.000 0.948 16 D HN 0.202 nan 8.370 nan 0.000 0.472 17 R N 0.594 121.090 120.500 -0.006 0.000 2.237 17 R HA 0.007 4.346 4.340 -0.001 0.000 0.219 17 R C 1.414 177.712 176.300 -0.004 0.000 1.080 17 R CA 0.794 56.891 56.100 -0.004 0.000 0.995 17 R CB 0.237 30.535 30.300 -0.003 0.000 0.875 17 R HN 0.072 nan 8.270 nan 0.000 0.462 18 R N -1.546 118.951 120.500 -0.005 0.000 2.446 18 R HA 0.262 4.602 4.340 -0.001 0.000 0.254 18 R C 1.795 178.091 176.300 -0.007 0.000 0.918 18 R CA 0.436 56.534 56.100 -0.004 0.000 1.069 18 R CB 0.534 30.832 30.300 -0.003 0.000 1.194 18 R HN 0.073 nan 8.270 nan 0.000 0.534 19 A N 1.072 123.886 122.820 -0.011 0.000 1.917 19 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 19 A C 2.134 179.711 177.584 -0.012 0.000 1.182 19 A CA 2.273 54.300 52.037 -0.016 0.000 0.633 19 A CB -0.636 18.352 19.000 -0.019 0.000 0.819 19 A HN 0.272 nan 8.150 nan 0.000 0.448 20 S N -0.688 115.008 115.700 -0.007 0.000 2.348 20 S HA -0.063 4.406 4.470 -0.001 0.000 0.221 20 S C 2.245 176.846 174.600 0.002 0.000 1.033 20 S CA 1.770 59.968 58.200 -0.004 0.000 1.010 20 S CB -0.586 62.612 63.200 -0.003 0.000 0.891 20 S HN 0.910 nan 8.310 nan 0.000 0.442 21 A N 1.546 124.367 122.820 0.001 0.000 1.883 21 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 21 A C 2.185 179.777 177.584 0.014 0.000 1.186 21 A CA 1.843 53.883 52.037 0.005 0.000 0.624 21 A CB -1.073 17.927 19.000 0.001 0.000 0.822 21 A HN 0.590 nan 8.150 nan 0.000 0.444 22 L N -0.011 121.219 121.223 0.012 0.000 2.042 22 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 22 L C 2.246 179.146 176.870 0.050 0.000 1.076 22 L CA 2.727 57.582 54.840 0.025 0.000 0.749 22 L CB -0.652 41.407 42.059 -0.001 0.000 0.893 22 L HN 0.485 nan 8.230 nan 0.000 0.432 23 K N -0.856 119.560 120.400 0.026 0.000 2.026 23 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 23 K C 1.982 178.625 176.600 0.072 0.000 1.048 23 K CA 1.586 57.898 56.287 0.042 0.000 0.929 23 K CB -0.069 32.439 32.500 0.013 0.000 0.713 23 K HN 0.345 nan 8.250 nan 0.000 0.439 24 E N 1.206 121.431 120.200 0.042 0.000 2.038 24 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 24 E C 1.829 178.451 176.600 0.037 0.000 1.000 24 E CA 1.348 57.767 56.400 0.032 0.000 0.803 24 E CB -0.374 29.335 29.700 0.015 0.000 0.750 24 E HN 0.429 nan 8.360 nan 0.000 0.448 25 D N -0.184 120.241 120.400 0.043 0.000 2.117 25 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 25 D C 1.963 178.295 176.300 0.052 0.000 0.987 25 D CA 0.796 54.816 54.000 0.032 0.000 0.829 25 D CB -0.455 40.362 40.800 0.028 0.000 0.961 25 D HN 0.205 nan 8.370 nan 0.000 0.460 26 Y N 2.050 122.333 120.300 -0.028 0.000 2.145 26 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 26 Y C 2.182 178.066 175.900 -0.027 0.000 1.145 26 Y CA 1.644 59.727 58.100 -0.029 0.000 1.148 26 Y CB 0.047 38.493 38.460 -0.024 0.000 0.981 26 Y HN -0.030 nan 8.280 nan 0.000 0.507 27 E N -0.222 120.054 120.200 0.127 0.000 2.110 27 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 27 E C 2.344 178.920 176.600 -0.040 0.000 0.988 27 E CA 0.892 57.318 56.400 0.043 0.000 0.804 27 E CB -0.325 29.415 29.700 0.067 0.000 0.745 27 E HN 0.568 nan 8.360 nan 0.000 0.458 28 A N 1.710 124.509 122.820 -0.036 0.000 1.855 28 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 28 A C 2.206 179.734 177.584 -0.093 0.000 1.191 28 A CA 1.028 53.034 52.037 -0.053 0.000 0.613 28 A CB -0.587 18.390 19.000 -0.039 0.000 0.829 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 L N 0.416 121.561 121.223 -0.130 0.000 2.127 29 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 29 L C 2.287 179.026 176.870 -0.218 0.000 1.089 29 L CA 2.259 56.994 54.840 -0.175 0.000 0.757 29 L CB -1.188 40.744 42.059 -0.212 0.000 0.899 29 L HN 0.307 nan 8.230 nan 0.000 0.434 30 G N -1.180 107.456 108.800 -0.273 0.000 2.402 30 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 30 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 30 G C 1.590 176.410 174.900 -0.134 0.000 1.162 30 G CA 0.743 45.694 45.100 -0.248 0.000 0.777 30 G HN 0.625 nan 8.290 nan 0.000 0.539 31 A N 1.031 123.792 122.820 -0.099 0.000 1.930 31 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 31 A C 2.204 179.749 177.584 -0.066 0.000 1.175 31 A CA 1.831 53.830 52.037 -0.065 0.000 0.627 31 A CB -0.559 18.413 19.000 -0.048 0.000 0.815 31 A HN 0.434 nan 8.150 nan 0.000 0.443 32 N N 0.432 119.085 118.700 -0.078 0.000 2.084 32 N HA -0.113 4.626 4.740 -0.001 0.000 0.190 32 N C 1.727 177.193 175.510 -0.073 0.000 1.030 32 N CA 1.625 54.632 53.050 -0.072 0.000 0.849 32 N CB -0.248 38.191 38.487 -0.080 0.000 1.012 32 N HN 0.504 nan 8.380 nan 0.000 0.423 33 L N 0.678 121.846 121.223 -0.091 0.000 2.141 33 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 33 L C 2.702 179.533 176.870 -0.064 0.000 1.094 33 L CA 0.972 55.762 54.840 -0.084 0.000 0.763 33 L CB -0.502 41.492 42.059 -0.109 0.000 0.908 33 L HN 0.153 nan 8.230 nan 0.000 0.437 34 A N 0.251 123.032 122.820 -0.064 0.000 1.933 34 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 34 A C 2.346 179.908 177.584 -0.036 0.000 1.175 34 A CA 1.318 53.328 52.037 -0.046 0.000 0.628 34 A CB -0.443 18.531 19.000 -0.042 0.000 0.814 34 A HN 0.325 nan 8.150 nan 0.000 0.444 35 R N -0.993 119.485 120.500 -0.038 0.000 2.285 35 R HA 0.019 4.358 4.340 -0.001 0.000 0.213 35 R C 1.271 177.554 176.300 -0.027 0.000 1.068 35 R CA 0.918 57.000 56.100 -0.030 0.000 1.004 35 R CB -0.083 30.199 30.300 -0.031 0.000 0.873 35 R HN 0.428 nan 8.270 nan 0.000 0.467 36 R N -0.701 119.780 120.500 -0.032 0.000 2.468 36 R HA 0.137 4.477 4.340 -0.001 0.000 0.280 36 R C 0.585 176.870 176.300 -0.024 0.000 0.963 36 R CA 0.406 56.490 56.100 -0.027 0.000 1.083 36 R CB 1.115 31.396 30.300 -0.032 0.000 1.200 36 R HN 0.244 nan 8.270 nan 0.000 0.541 37 G N 0.834 109.618 108.800 -0.026 0.000 2.176 37 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.252 37 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.252 37 G C -0.127 174.757 174.900 -0.027 0.000 1.024 37 G CA 0.146 45.232 45.100 -0.023 0.000 0.755 37 G HN 0.161 nan 8.290 nan 0.000 0.507 38 V N 0.650 120.542 119.914 -0.036 0.000 2.487 38 V HA 0.457 4.576 4.120 -0.001 0.000 0.298 38 V C -0.245 175.821 176.094 -0.048 0.000 1.028 38 V CA -1.029 61.245 62.300 -0.042 0.000 0.860 38 V CB 1.958 33.750 31.823 -0.052 0.000 0.991 38 V HN 0.334 nan 8.190 nan 0.000 0.427 39 D N 3.970 124.347 120.400 -0.038 0.000 2.352 39 D HA 0.138 4.777 4.640 -0.001 0.000 0.245 39 D C 1.069 177.342 176.300 -0.045 0.000 1.224 39 D CA -0.060 53.920 54.000 -0.034 0.000 0.879 39 D CB 1.352 42.143 40.800 -0.015 0.000 1.057 39 D HN 0.591 nan 8.370 nan 0.000 0.491 40 I N 3.655 124.180 120.570 -0.074 0.000 2.423 40 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 40 I C 1.557 177.662 176.117 -0.021 0.000 1.151 40 I CA 1.102 62.336 61.300 -0.110 0.000 1.421 40 I CB 0.364 38.204 38.000 -0.267 0.000 1.079 40 I HN 0.342 nan 8.210 nan 0.000 0.431 41 E N 1.013 121.231 120.200 0.029 0.000 2.150 41 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 41 E C 2.228 178.855 176.600 0.045 0.000 0.985 41 E CA 1.233 57.679 56.400 0.077 0.000 0.814 41 E CB -0.291 29.452 29.700 0.071 0.000 0.752 41 E HN 0.646 nan 8.360 nan 0.000 0.466 42 A N 0.961 123.791 122.820 0.017 0.000 1.933 42 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 42 A C 2.586 180.170 177.584 0.001 0.000 1.175 42 A CA 1.336 53.380 52.037 0.010 0.000 0.628 42 A CB -0.539 18.460 19.000 -0.002 0.000 0.814 42 A HN 0.130 nan 8.150 nan 0.000 0.444 43 V N -0.347 119.555 119.914 -0.019 0.000 2.270 43 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 43 V C 2.719 178.807 176.094 -0.010 0.000 1.043 43 V CA 2.461 64.733 62.300 -0.048 0.000 1.014 43 V CB -1.516 30.259 31.823 -0.080 0.000 0.645 43 V HN 0.576 nan 8.190 nan 0.000 0.447 44 T N 0.776 115.352 114.554 0.035 0.000 2.665 44 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 44 T C 2.085 176.817 174.700 0.054 0.000 1.035 44 T CA 1.838 63.981 62.100 0.072 0.000 1.151 44 T CB -0.571 68.386 68.868 0.150 0.000 0.862 44 T HN 0.576 nan 8.240 nan 0.000 0.438 45 A N 1.651 124.500 122.820 0.049 0.000 1.908 45 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 45 A C 2.284 179.897 177.584 0.048 0.000 1.181 45 A CA 1.757 53.821 52.037 0.044 0.000 0.627 45 A CB -0.446 18.578 19.000 0.041 0.000 0.818 45 A HN 0.482 nan 8.150 nan 0.000 0.445 46 K N -0.664 119.773 120.400 0.061 0.000 2.116 46 K HA 0.020 4.339 4.320 -0.001 0.000 0.203 46 K C 1.896 178.610 176.600 0.191 0.000 1.052 46 K CA 1.082 57.442 56.287 0.121 0.000 0.952 46 K CB -0.242 32.334 32.500 0.127 0.000 0.729 46 K HN 0.319 nan 8.250 nan 0.000 0.446 47 V N 2.756 122.752 119.914 0.137 0.000 2.261 47 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 47 V C 2.135 178.259 176.094 0.050 0.000 1.047 47 V CA 2.171 64.558 62.300 0.145 0.000 1.015 47 V CB -0.655 31.199 31.823 0.051 0.000 0.642 47 V HN 0.478 nan 8.190 nan 0.000 0.446 48 E N 0.324 120.535 120.200 0.018 0.000 2.510 48 E HA -0.198 4.151 4.350 -0.001 0.000 0.202 48 E C 1.683 178.198 176.600 -0.142 0.000 1.072 48 E CA 0.904 57.300 56.400 -0.008 0.000 0.883 48 E CB -0.220 29.501 29.700 0.034 0.000 0.818 48 E HN 0.549 nan 8.360 nan 0.000 0.548 49 K N 0.022 120.284 120.400 -0.230 0.000 2.353 49 K HA 0.118 4.437 4.320 -0.001 0.000 0.195 49 K C -0.297 175.736 176.600 -0.945 0.000 1.031 49 K CA -0.336 55.661 56.287 -0.484 0.000 1.079 49 K CB 0.294 32.695 32.500 -0.164 0.000 0.857 49 K HN 0.063 nan 8.250 nan 0.000 0.535 50 F N 1.546 121.024 119.950 -0.787 0.000 2.445 50 F HA 0.245 4.771 4.527 -0.001 0.000 0.359 50 F C -0.573 174.805 175.800 -0.703 0.000 1.101 50 F CA -0.562 56.995 58.000 -0.738 0.000 1.177 50 F CB 0.299 38.894 39.000 -0.676 0.000 1.110 50 F HN -0.237 nan 8.300 nan 0.000 0.522 51 F N 5.078 124.587 119.950 -0.736 0.000 2.546 51 F HA 0.684 5.210 4.527 -0.001 0.000 0.320 51 F C -0.568 174.952 175.800 -0.467 0.000 1.076 51 F CA -1.421 56.327 58.000 -0.419 0.000 0.928 51 F CB 1.626 40.482 39.000 -0.240 0.000 1.189 51 F HN 0.221 nan 8.300 nan 0.000 0.465 52 V N 1.766 121.711 119.914 0.051 0.000 2.760 52 V HA 0.874 4.993 4.120 -0.001 0.000 0.309 52 V C -0.783 175.359 176.094 0.081 0.000 1.077 52 V CA -0.712 61.656 62.300 0.113 0.000 0.910 52 V CB 1.542 33.483 31.823 0.196 0.000 1.008 52 V HN 1.064 nan 8.190 nan 0.000 0.424 53 A N 5.454 128.320 122.820 0.077 0.000 2.351 53 A HA 0.748 5.068 4.320 -0.001 0.000 0.257 53 A C -0.387 177.181 177.584 -0.027 0.000 1.087 53 A CA -0.290 51.751 52.037 0.007 0.000 0.798 53 A CB 0.994 20.004 19.000 0.017 0.000 1.033 53 A HN 1.164 nan 8.150 nan 0.000 0.488 54 V N 3.283 123.148 119.914 -0.082 0.000 2.547 54 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 54 V C -2.171 173.784 176.094 -0.231 0.000 1.040 54 V CA -1.524 60.695 62.300 -0.136 0.000 0.913 54 V CB 1.744 33.493 31.823 -0.123 0.000 0.992 54 V HN 0.861 nan 8.190 nan 0.000 0.449 55 P HA 0.167 nan 4.420 nan 0.000 0.287 55 P C 0.762 177.695 177.300 -0.613 0.000 1.281 55 P CA -0.170 62.367 63.100 -0.940 0.000 0.781 55 P CB 1.547 32.236 31.700 -1.686 0.000 0.903 56 S N 3.438 119.014 115.700 -0.206 0.000 2.374 56 S HA -0.211 4.258 4.470 -0.001 0.000 0.227 56 S C 1.627 176.331 174.600 0.173 0.000 1.037 56 S CA 1.099 59.362 58.200 0.105 0.000 1.024 56 S CB -1.604 61.796 63.200 0.334 0.000 0.861 56 S HN 0.694 nan 8.310 nan 0.000 0.456 57 W N 1.780 123.210 121.300 0.217 0.000 2.595 57 W HA 0.453 5.112 4.660 -0.001 0.000 0.257 57 W C 1.929 178.510 176.519 0.103 0.000 1.267 57 W CA -0.035 57.405 57.345 0.158 0.000 1.300 57 W CB -0.821 28.803 29.460 0.274 0.000 1.120 57 W HN 0.240 nan 8.180 nan 0.000 0.618 58 G N 0.991 109.642 108.800 -0.248 0.000 2.712 58 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.212 58 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.212 58 G C 1.221 176.188 174.900 0.112 0.000 1.142 58 G CA 0.791 45.845 45.100 -0.077 0.000 0.789 58 G HN 0.249 nan 8.290 nan 0.000 0.535 59 V N 0.803 120.744 119.914 0.044 0.000 2.809 59 V HA 0.122 4.241 4.120 -0.001 0.000 0.256 59 V C 1.863 178.011 176.094 0.091 0.000 1.080 59 V CA 1.099 63.430 62.300 0.053 0.000 1.102 59 V CB -0.513 31.337 31.823 0.045 0.000 0.705 59 V HN 0.348 nan 8.190 nan 0.000 0.475 60 G N -0.747 108.117 108.800 0.107 0.000 2.491 60 G HA2 0.443 4.402 3.960 -0.001 0.000 0.327 60 G HA3 0.443 4.402 3.960 -0.001 0.000 0.327 60 G C -0.385 174.586 174.900 0.119 0.000 1.189 60 G CA -0.290 44.868 45.100 0.097 0.000 0.956 60 G HN 0.142 nan 8.290 nan 0.000 0.491 61 T N 0.326 114.941 114.554 0.102 0.000 2.870 61 T HA 0.471 4.820 4.350 -0.001 0.000 0.300 61 T C 0.902 175.653 174.700 0.085 0.000 0.989 61 T CA 0.432 62.602 62.100 0.116 0.000 1.139 61 T CB 1.110 70.046 68.868 0.113 0.000 0.920 61 T HN 0.711 nan 8.240 nan 0.000 0.537 62 G N 1.025 109.878 108.800 0.089 0.000 2.522 62 G HA2 0.706 4.665 3.960 -0.001 0.000 0.304 62 G HA3 0.706 4.665 3.960 -0.001 0.000 0.304 62 G C -0.099 174.838 174.900 0.062 0.000 1.210 62 G CA -0.490 44.642 45.100 0.054 0.000 0.960 62 G HN 0.961 nan 8.290 nan 0.000 0.497 63 G N -1.724 107.100 108.800 0.040 0.000 2.727 63 G HA2 0.726 4.685 3.960 -0.001 0.000 0.289 63 G HA3 0.726 4.685 3.960 -0.001 0.000 0.289 63 G C -0.418 174.506 174.900 0.040 0.000 1.418 63 G CA 0.301 45.424 45.100 0.038 0.000 0.818 63 G HN 1.095 nan 8.290 nan 0.000 0.486 64 T N -3.035 111.546 114.554 0.044 0.000 2.905 64 T HA 0.433 4.783 4.350 -0.001 0.000 0.283 64 T C 1.464 176.135 174.700 -0.048 0.000 1.031 64 T CA -0.205 61.915 62.100 0.033 0.000 1.002 64 T CB 1.719 70.663 68.868 0.126 0.000 1.200 64 T HN 0.783 nan 8.240 nan 0.000 0.560 65 R N -0.548 119.847 120.500 -0.176 0.000 2.237 65 R HA 0.056 4.395 4.340 -0.001 0.000 0.219 65 R C 1.217 177.341 176.300 -0.293 0.000 1.080 65 R CA 1.185 57.127 56.100 -0.263 0.000 0.995 65 R CB -0.732 29.346 30.300 -0.371 0.000 0.875 65 R HN 0.499 nan 8.270 nan 0.000 0.462 66 F N 1.069 121.027 119.950 0.012 0.000 2.270 66 F HA 0.338 4.865 4.527 -0.001 0.000 0.295 66 F C 1.220 176.987 175.800 -0.054 0.000 1.087 66 F CA 0.595 58.596 58.000 0.002 0.000 1.365 66 F CB 0.093 39.111 39.000 0.031 0.000 1.056 66 F HN 0.237 nan 8.300 nan 0.000 0.506 67 A N -0.601 122.251 122.820 0.053 0.000 2.544 67 A HA 0.670 4.989 4.320 -0.001 0.000 0.291 67 A C -1.184 176.205 177.584 -0.324 0.000 1.055 67 A CA -0.856 51.050 52.037 -0.219 0.000 0.651 67 A CB 1.046 19.784 19.000 -0.436 0.000 1.296 67 A HN 0.066 nan 8.150 nan 0.000 0.431 68 R N 0.226 120.423 120.500 -0.504 0.000 2.514 68 R HA 0.662 5.002 4.340 -0.001 0.000 0.296 68 R C -2.175 173.853 176.300 -0.452 0.000 1.012 68 R CA -0.411 55.493 56.100 -0.328 0.000 0.897 68 R CB 0.779 30.990 30.300 -0.148 0.000 1.184 68 R HN 0.549 nan 8.270 nan 0.000 0.440 69 F N 5.918 125.899 119.950 0.052 0.000 2.366 69 F HA 0.348 4.874 4.527 -0.001 0.000 0.357 69 F C -1.599 174.229 175.800 0.046 0.000 1.107 69 F CA -2.095 55.934 58.000 0.047 0.000 1.208 69 F CB 0.950 39.980 39.000 0.050 0.000 1.464 69 F HN 0.303 nan 8.300 nan 0.000 0.501 70 P HA 0.188 nan 4.420 nan 0.000 0.269 70 P C 0.331 177.703 177.300 0.121 0.000 1.209 70 P CA 0.075 63.244 63.100 0.115 0.000 0.776 70 P CB 1.425 33.166 31.700 0.068 0.000 0.876 71 G N 1.080 109.942 108.800 0.103 0.000 2.583 71 G HA2 0.534 4.494 3.960 -0.001 0.000 0.280 71 G HA3 0.534 4.494 3.960 -0.001 0.000 0.280 71 G C -0.245 174.698 174.900 0.071 0.000 1.376 71 G CA -0.431 44.723 45.100 0.090 0.000 1.043 71 G HN 0.663 nan 8.290 nan 0.000 0.538 72 T N -3.355 111.236 114.554 0.061 0.000 2.868 72 T HA 0.437 4.787 4.350 -0.001 0.000 0.292 72 T C 1.284 176.010 174.700 0.043 0.000 1.028 72 T CA 0.771 62.898 62.100 0.044 0.000 1.059 72 T CB 1.032 69.918 68.868 0.030 0.000 0.991 72 T HN 2.190 nan 8.240 nan 0.000 0.531 73 G N 1.075 109.890 108.800 0.026 0.000 2.249 73 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.273 73 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.273 73 G C -0.068 174.858 174.900 0.043 0.000 1.036 73 G CA -0.108 45.002 45.100 0.018 0.000 0.824 73 G HN 0.888 nan 8.290 nan 0.000 0.504 74 E N 0.935 121.165 120.200 0.049 0.000 2.414 74 E HA 0.185 4.535 4.350 -0.001 0.000 0.263 74 E C -1.675 174.959 176.600 0.057 0.000 1.000 74 E CA -1.337 55.097 56.400 0.057 0.000 0.914 74 E CB 0.710 30.439 29.700 0.048 0.000 0.948 74 E HN 0.362 nan 8.360 nan 0.000 0.444 75 P HA 0.109 nan 4.420 nan 0.000 0.271 75 P C 0.123 177.464 177.300 0.068 0.000 1.216 75 P CA 0.019 63.166 63.100 0.079 0.000 0.771 75 P CB 0.783 32.540 31.700 0.095 0.000 0.864 76 R N 1.732 122.277 120.500 0.075 0.000 2.153 76 R HA 0.184 4.524 4.340 -0.001 0.000 0.218 76 R C 1.402 177.752 176.300 0.083 0.000 1.072 76 R CA 1.179 57.321 56.100 0.070 0.000 0.990 76 R CB -0.008 30.335 30.300 0.073 0.000 0.889 76 R HN 0.658 nan 8.270 nan 0.000 0.452 77 G N -0.797 108.068 108.800 0.109 0.000 2.731 77 G HA2 0.171 4.131 3.960 -0.001 0.000 0.309 77 G HA3 0.171 4.131 3.960 -0.001 0.000 0.309 77 G C -0.183 174.776 174.900 0.099 0.000 1.273 77 G CA -0.653 44.516 45.100 0.114 0.000 0.798 77 G HN -0.010 nan 8.290 nan 0.000 0.509 78 I N -0.424 120.168 120.570 0.036 0.000 2.226 78 I HA 0.060 4.229 4.170 -0.001 0.000 0.245 78 I C 2.285 178.331 176.117 -0.119 0.000 1.100 78 I CA 1.544 62.801 61.300 -0.070 0.000 1.374 78 I CB -0.443 37.424 38.000 -0.221 0.000 1.057 78 I HN 0.374 nan 8.210 nan 0.000 0.413 79 F N 0.811 120.833 119.950 0.119 0.000 2.171 79 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 79 F C 2.411 178.271 175.800 0.101 0.000 1.090 79 F CA 1.662 59.727 58.000 0.108 0.000 1.293 79 F CB -0.950 38.104 39.000 0.089 0.000 1.013 79 F HN 0.126 nan 8.300 nan 0.000 0.486 80 D N 0.292 120.840 120.400 0.247 0.000 2.117 80 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 80 D C 2.112 178.503 176.300 0.152 0.000 0.982 80 D CA 1.065 55.174 54.000 0.180 0.000 0.828 80 D CB -0.199 40.686 40.800 0.142 0.000 0.967 80 D HN 0.266 nan 8.370 nan 0.000 0.464 81 K N 0.250 120.725 120.400 0.126 0.000 2.147 81 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 81 K C 2.280 178.933 176.600 0.089 0.000 1.049 81 K CA 0.532 56.882 56.287 0.105 0.000 0.936 81 K CB -0.015 32.548 32.500 0.105 0.000 0.722 81 K HN 0.162 nan 8.250 nan 0.000 0.446 82 L N 0.886 122.166 121.223 0.095 0.000 2.109 82 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 82 L C 1.740 178.653 176.870 0.072 0.000 1.086 82 L CA 0.947 55.831 54.840 0.074 0.000 0.760 82 L CB -0.382 41.741 42.059 0.106 0.000 0.910 82 L HN 0.156 nan 8.230 nan 0.000 0.437 83 D N 0.129 120.604 120.400 0.125 0.000 2.178 83 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 83 D C 1.663 178.044 176.300 0.136 0.000 0.980 83 D CA 1.154 55.238 54.000 0.140 0.000 0.842 83 D CB -0.105 40.810 40.800 0.192 0.000 0.948 83 D HN 0.329 nan 8.370 nan 0.000 0.472 84 D N -0.464 120.020 120.400 0.140 0.000 2.194 84 D HA -0.041 4.599 4.640 -0.001 0.000 0.204 84 D C 2.075 178.358 176.300 -0.028 0.000 0.964 84 D CA 0.280 54.344 54.000 0.107 0.000 0.846 84 D CB -0.427 40.467 40.800 0.157 0.000 0.962 84 D HN 0.203 nan 8.370 nan 0.000 0.490 85 C N 1.166 120.451 119.300 -0.026 0.000 2.435 85 C HA 0.045 4.505 4.460 -0.001 0.000 0.279 85 C C 2.845 177.770 174.990 -0.109 0.000 1.321 85 C CA 0.599 59.570 59.018 -0.078 0.000 1.752 85 C CB -0.899 26.797 27.740 -0.073 0.000 1.959 85 C HN 0.347 nan 8.230 nan 0.000 0.500 86 A N 0.325 123.091 122.820 -0.091 0.000 1.972 86 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 86 A C 2.241 179.736 177.584 -0.147 0.000 1.169 86 A CA 1.989 53.955 52.037 -0.119 0.000 0.635 86 A CB -0.539 18.413 19.000 -0.081 0.000 0.810 86 A HN 0.382 nan 8.150 nan 0.000 0.446 87 V N 0.284 120.093 119.914 -0.175 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.409 178.391 176.094 -0.186 0.000 1.043 87 V CA 1.939 64.101 62.300 -0.230 0.000 1.014 87 V CB -0.755 30.818 31.823 -0.418 0.000 0.645 87 V HN 0.583 nan 8.190 nan 0.000 0.447 88 I N 0.219 120.674 120.570 -0.191 0.000 2.113 88 I HA -0.364 3.806 4.170 -0.001 0.000 0.242 88 I C 2.693 178.733 176.117 -0.129 0.000 1.064 88 I CA 2.252 63.450 61.300 -0.170 0.000 1.320 88 I CB -0.496 37.408 38.000 -0.160 0.000 1.028 88 I HN 0.384 nan 8.210 nan 0.000 0.406 89 Q N 1.175 120.896 119.800 -0.133 0.000 2.050 89 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 89 Q C 2.170 178.102 176.000 -0.113 0.000 0.980 89 Q CA 1.902 57.628 55.803 -0.128 0.000 0.840 89 Q CB -0.506 28.132 28.738 -0.166 0.000 0.898 89 Q HN 0.468 nan 8.270 nan 0.000 0.424 90 Q N -0.601 119.123 119.800 -0.128 0.000 2.112 90 Q HA -0.172 4.167 4.340 -0.001 0.000 0.206 90 Q C 1.947 177.921 176.000 -0.044 0.000 0.987 90 Q CA 1.822 57.562 55.803 -0.104 0.000 0.858 90 Q CB -0.073 28.601 28.738 -0.106 0.000 0.905 90 Q HN 0.542 nan 8.270 nan 0.000 0.420 91 L N -0.767 120.427 121.223 -0.048 0.000 2.202 91 L HA -0.037 4.302 4.340 -0.001 0.000 0.205 91 L C 2.537 179.396 176.870 -0.018 0.000 1.083 91 L CA 1.438 56.265 54.840 -0.021 0.000 0.790 91 L CB -0.331 41.712 42.059 -0.027 0.000 0.942 91 L HN 0.335 nan 8.230 nan 0.000 0.452 92 T N -4.857 109.679 114.554 -0.030 0.000 3.037 92 T HA 0.058 4.408 4.350 -0.001 0.000 0.252 92 T C 1.158 175.872 174.700 0.023 0.000 1.073 92 T CA -0.324 61.771 62.100 -0.009 0.000 1.091 92 T CB 0.216 69.073 68.868 -0.019 0.000 0.935 92 T HN 0.108 nan 8.240 nan 0.000 0.488 93 R N 0.287 120.793 120.500 0.010 0.000 3.953 93 R HA -0.156 4.183 4.340 -0.001 0.000 0.340 93 R C 0.846 177.237 176.300 0.152 0.000 1.195 93 R CA 0.897 57.023 56.100 0.042 0.000 0.929 93 R CB -2.406 27.936 30.300 0.070 0.000 1.402 93 R HN 0.710 nan 8.270 nan 0.000 0.540 94 A N -0.107 122.790 122.820 0.129 0.000 2.470 94 A HA 0.196 4.515 4.320 -0.001 0.000 0.251 94 A C 0.845 178.531 177.584 0.170 0.000 1.245 94 A CA 0.823 53.019 52.037 0.265 0.000 0.932 94 A CB 0.422 19.525 19.000 0.171 0.000 1.037 94 A HN 0.299 nan 8.150 nan 0.000 0.522 95 T N -2.775 111.774 114.554 -0.007 0.000 3.732 95 T HA 0.324 4.673 4.350 -0.001 0.000 0.234 95 T C -1.940 172.643 174.700 -0.195 0.000 1.146 95 T CA -0.895 61.156 62.100 -0.081 0.000 1.454 95 T CB 0.905 69.730 68.868 -0.071 0.000 0.910 95 T HN 0.089 nan 8.240 nan 0.000 0.640 96 P HA 0.015 nan 4.420 nan 0.000 0.230 96 P C -0.223 176.884 177.300 -0.321 0.000 1.158 96 P CA 0.501 63.367 63.100 -0.390 0.000 0.769 96 P CB 0.226 31.545 31.700 -0.636 0.000 0.807 97 N N -0.493 118.051 118.700 -0.259 0.000 2.292 97 N HA 0.360 5.099 4.740 -0.001 0.000 0.303 97 N C -0.994 174.407 175.510 -0.182 0.000 1.140 97 N CA -0.619 52.291 53.050 -0.235 0.000 0.788 97 N CB 2.844 41.234 38.487 -0.163 0.000 1.361 97 N HN -0.265 nan 8.380 nan 0.000 0.489 98 V N 0.576 120.370 119.914 -0.199 0.000 2.604 98 V HA 0.364 4.484 4.120 -0.001 0.000 0.305 98 V C 0.086 176.233 176.094 0.087 0.000 1.043 98 V CA -0.651 61.600 62.300 -0.083 0.000 0.888 98 V CB 1.953 33.718 31.823 -0.098 0.000 0.995 98 V HN 0.584 nan 8.190 nan 0.000 0.429 99 S N 3.958 119.718 115.700 0.100 0.000 2.457 99 S HA 0.641 5.110 4.470 -0.001 0.000 0.289 99 S C -0.484 174.340 174.600 0.374 0.000 1.163 99 S CA -0.361 57.972 58.200 0.222 0.000 1.078 99 S CB 0.693 64.010 63.200 0.195 0.000 0.987 99 S HN 0.429 nan 8.310 nan 0.000 0.482 100 L N 4.064 125.514 121.223 0.378 0.000 2.357 100 L HA 0.465 4.805 4.340 -0.001 0.000 0.273 100 L C 0.203 177.308 176.870 0.391 0.000 1.080 100 L CA -0.082 54.988 54.840 0.384 0.000 0.803 100 L CB 0.913 43.092 42.059 0.200 0.000 1.174 100 L HN 0.607 nan 8.230 nan 0.000 0.443 101 H N 3.015 122.281 119.070 0.327 0.000 2.547 101 H HA 0.507 5.062 4.556 -0.001 0.000 0.342 101 H C -1.184 174.143 175.328 -0.002 0.000 1.048 101 H CA -0.572 55.515 56.048 0.065 0.000 1.204 101 H CB 1.573 31.277 29.762 -0.097 0.000 1.493 101 H HN 0.295 nan 8.280 nan 0.000 0.511 102 I N 7.225 127.848 120.570 0.089 0.000 2.493 102 I HA 0.234 4.403 4.170 -0.001 0.000 0.298 102 I C -1.522 174.621 176.117 0.044 0.000 0.998 102 I CA -2.652 58.691 61.300 0.072 0.000 1.137 102 I CB 2.130 40.136 38.000 0.011 0.000 1.310 102 I HN 0.453 nan 8.210 nan 0.000 0.445 103 P HA -0.053 nan 4.420 nan 0.000 0.249 103 P C 1.044 178.450 177.300 0.176 0.000 1.229 103 P CA 0.507 63.656 63.100 0.080 0.000 0.788 103 P CB 0.138 31.886 31.700 0.080 0.000 1.072 104 W N 2.180 123.522 121.300 0.069 0.000 2.304 104 W HA -0.145 4.515 4.660 -0.001 0.000 0.315 104 W C 1.134 177.695 176.519 0.071 0.000 1.233 104 W CA 1.328 58.703 57.345 0.050 0.000 1.261 104 W CB -1.769 27.706 29.460 0.025 0.000 1.150 104 W HN 0.135 nan 8.180 nan 0.000 0.494 105 D N -0.482 120.116 120.400 0.330 0.000 2.342 105 D HA 0.018 4.657 4.640 -0.001 0.000 0.221 105 D C 0.451 176.801 176.300 0.083 0.000 1.101 105 D CA 0.062 54.172 54.000 0.184 0.000 0.837 105 D CB -0.253 40.666 40.800 0.198 0.000 0.938 105 D HN 0.081 nan 8.370 nan 0.000 0.508 106 K N 1.244 121.705 120.400 0.102 0.000 2.511 106 K HA 0.254 4.573 4.320 -0.001 0.000 0.280 106 K C -0.371 176.260 176.600 0.050 0.000 1.008 106 K CA 0.162 56.484 56.287 0.059 0.000 1.050 106 K CB 0.329 32.870 32.500 0.069 0.000 0.889 106 K HN 0.089 nan 8.250 nan 0.000 0.484 107 A N 3.557 126.396 122.820 0.032 0.000 2.490 107 A HA 0.137 4.456 4.320 -0.001 0.000 0.292 107 A C -1.627 176.001 177.584 0.073 0.000 1.047 107 A CA -0.888 51.195 52.037 0.076 0.000 0.632 107 A CB 0.530 19.573 19.000 0.072 0.000 1.323 107 A HN 0.788 nan 8.150 nan 0.000 0.448 108 D N 1.026 121.506 120.400 0.133 0.000 2.455 108 D HA 0.264 4.904 4.640 -0.001 0.000 0.265 108 D C -1.435 174.915 176.300 0.084 0.000 1.284 108 D CA -0.539 53.523 54.000 0.104 0.000 0.944 108 D CB 0.677 41.550 40.800 0.122 0.000 1.121 108 D HN 0.130 nan 8.370 nan 0.000 0.525 109 P HA -0.216 nan 4.420 nan 0.000 0.216 109 P C 0.889 178.193 177.300 0.007 0.000 1.153 109 P CA 1.543 64.622 63.100 -0.035 0.000 0.858 109 P CB 0.154 31.825 31.700 -0.048 0.000 0.789 110 K N -0.254 120.169 120.400 0.038 0.000 2.103 110 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 110 K C 2.046 178.703 176.600 0.095 0.000 1.048 110 K CA 1.475 57.795 56.287 0.055 0.000 0.930 110 K CB -0.382 32.145 32.500 0.045 0.000 0.716 110 K HN 0.330 nan 8.250 nan 0.000 0.444 111 E N 0.885 121.169 120.200 0.141 0.000 2.051 111 E HA -0.086 4.263 4.350 -0.001 0.000 0.189 111 E C 2.174 178.969 176.600 0.325 0.000 0.979 111 E CA 0.576 57.103 56.400 0.213 0.000 0.803 111 E CB -0.086 29.766 29.700 0.252 0.000 0.761 111 E HN 0.180 nan 8.360 nan 0.000 0.451 112 L N 1.177 122.579 121.223 0.297 0.000 1.997 112 L HA -0.294 4.045 4.340 -0.001 0.000 0.216 112 L C 2.609 179.662 176.870 0.307 0.000 1.074 112 L CA 1.379 56.350 54.840 0.219 0.000 0.763 112 L CB -0.548 41.444 42.059 -0.111 0.000 0.890 112 L HN 0.061 nan 8.230 nan 0.000 0.434 113 K N 0.303 120.820 120.400 0.195 0.000 2.009 113 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 113 K C 2.036 178.775 176.600 0.232 0.000 1.049 113 K CA 1.826 58.274 56.287 0.268 0.000 0.929 113 K CB -0.635 31.950 32.500 0.142 0.000 0.714 113 K HN 0.274 nan 8.250 nan 0.000 0.440 114 A N 0.686 123.612 122.820 0.176 0.000 1.873 114 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 114 A C 2.246 179.920 177.584 0.149 0.000 1.193 114 A CA 2.339 54.457 52.037 0.135 0.000 0.629 114 A CB -0.727 18.338 19.000 0.108 0.000 0.826 114 A HN 0.340 nan 8.150 nan 0.000 0.447 115 R N -0.107 120.525 120.500 0.218 0.000 2.096 115 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 115 R C 2.178 178.576 176.300 0.163 0.000 1.127 115 R CA 1.809 58.042 56.100 0.222 0.000 0.968 115 R CB -1.381 29.156 30.300 0.394 0.000 0.861 115 R HN 0.444 nan 8.270 nan 0.000 0.440 116 G N 0.253 109.174 108.800 0.201 0.000 2.433 116 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 116 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 116 G C 1.003 175.892 174.900 -0.018 0.000 1.186 116 G CA 1.011 46.137 45.100 0.044 0.000 0.779 116 G HN 0.353 nan 8.290 nan 0.000 0.543 117 D N 1.090 121.515 120.400 0.041 0.000 2.178 117 D HA -0.038 4.602 4.640 -0.001 0.000 0.201 117 D C 2.765 179.060 176.300 -0.008 0.000 0.980 117 D CA 1.113 55.116 54.000 0.006 0.000 0.842 117 D CB -0.264 40.557 40.800 0.035 0.000 0.948 117 D HN 0.339 nan 8.370 nan 0.000 0.472 118 A N 0.671 123.502 122.820 0.018 0.000 1.930 118 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 118 A C 2.219 179.789 177.584 -0.025 0.000 1.175 118 A CA 0.676 52.720 52.037 0.012 0.000 0.627 118 A CB -0.503 18.522 19.000 0.041 0.000 0.815 118 A HN 0.192 nan 8.150 nan 0.000 0.443 119 L N -1.103 120.098 121.223 -0.036 0.000 2.592 119 L HA 0.220 4.559 4.340 -0.001 0.000 0.227 119 L C 1.479 178.258 176.870 -0.152 0.000 1.127 119 L CA 0.445 55.235 54.840 -0.083 0.000 0.884 119 L CB -0.125 41.902 42.059 -0.053 0.000 1.065 119 L HN 0.553 nan 8.230 nan 0.000 0.457 120 G N 0.941 109.655 108.800 -0.144 0.000 2.198 120 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.257 120 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.257 120 G C -0.100 174.675 174.900 -0.209 0.000 1.042 120 G CA 0.036 45.029 45.100 -0.177 0.000 0.791 120 G HN 0.243 nan 8.290 nan 0.000 0.502 121 L N -0.694 120.395 121.223 -0.225 0.000 2.319 121 L HA 0.867 5.207 4.340 -0.001 0.000 0.267 121 L C 0.956 177.585 176.870 -0.402 0.000 1.011 121 L CA -0.591 54.058 54.840 -0.318 0.000 0.818 121 L CB 2.039 43.889 42.059 -0.349 0.000 1.316 121 L HN 0.237 nan 8.230 nan 0.000 0.432 122 G N -0.050 108.474 108.800 -0.460 0.000 3.013 122 G HA2 0.729 4.688 3.960 -0.001 0.000 0.278 122 G HA3 0.729 4.688 3.960 -0.001 0.000 0.278 122 G C -1.725 172.776 174.900 -0.664 0.000 1.353 122 G CA -0.389 44.453 45.100 -0.429 0.000 1.043 122 G HN 0.236 nan 8.290 nan 0.000 0.523 123 F N -0.348 119.572 119.950 -0.049 0.000 2.493 123 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 123 F C 0.231 175.998 175.800 -0.055 0.000 1.126 123 F CA -0.618 57.361 58.000 -0.035 0.000 0.937 123 F CB 2.412 41.404 39.000 -0.013 0.000 1.146 123 F HN 0.499 nan 8.300 nan 0.000 0.442 124 D N 1.071 121.544 120.400 0.121 0.000 2.496 124 D HA 0.658 5.297 4.640 -0.001 0.000 0.283 124 D C -0.271 176.060 176.300 0.052 0.000 1.214 124 D CA -0.286 53.746 54.000 0.054 0.000 1.089 124 D CB 0.817 41.648 40.800 0.053 0.000 1.141 124 D HN 0.662 nan 8.370 nan 0.000 0.580 125 A N 0.398 123.247 122.820 0.049 0.000 2.587 125 A HA 0.154 4.473 4.320 -0.001 0.000 0.233 125 A C -0.042 177.597 177.584 0.091 0.000 1.049 125 A CA 0.274 52.333 52.037 0.036 0.000 0.754 125 A CB -0.118 19.000 19.000 0.196 0.000 0.977 125 A HN 0.445 nan 8.150 nan 0.000 0.509 126 M N 2.278 121.907 119.600 0.047 0.000 2.250 126 M HA 0.223 4.702 4.480 -0.001 0.000 0.344 126 M C 0.054 176.394 176.300 0.067 0.000 1.150 126 M CA -0.047 55.304 55.300 0.085 0.000 1.147 126 M CB 0.434 33.109 32.600 0.125 0.000 1.498 126 M HN 0.662 nan 8.290 nan 0.000 0.461 127 N N 1.151 119.830 118.700 -0.035 0.000 2.407 127 N HA 0.329 5.069 4.740 -0.001 0.000 0.277 127 N C -0.772 174.531 175.510 -0.345 0.000 0.995 127 N CA -0.189 52.724 53.050 -0.228 0.000 0.903 127 N CB 1.788 39.950 38.487 -0.542 0.000 1.218 127 N HN 0.638 nan 8.380 nan 0.000 0.487 128 S N 1.601 117.207 115.700 -0.157 0.000 2.646 128 S HA 0.351 4.821 4.470 -0.001 0.000 0.276 128 S C -0.076 174.517 174.600 -0.012 0.000 1.222 128 S CA -0.748 57.452 58.200 0.001 0.000 1.014 128 S CB 1.642 64.881 63.200 0.066 0.000 0.991 128 S HN 0.547 nan 8.310 nan 0.000 0.533 129 N N 0.789 119.503 118.700 0.022 0.000 2.617 129 N HA 0.257 4.996 4.740 -0.001 0.000 0.263 129 N C -0.546 174.510 175.510 -0.758 0.000 1.074 129 N CA -0.383 52.360 53.050 -0.512 0.000 0.841 129 N CB 1.359 39.405 38.487 -0.735 0.000 1.221 129 N HN 0.855 nan 8.380 nan 0.000 0.529 130 T N 0.002 114.151 114.554 -0.676 0.000 3.339 130 T HA 0.203 4.552 4.350 -0.001 0.000 0.292 130 T C 0.538 174.880 174.700 -0.596 0.000 1.012 130 T CA -0.461 61.116 62.100 -0.872 0.000 0.937 130 T CB -1.152 67.083 68.868 -1.055 0.000 1.164 130 T HN 0.268 nan 8.240 nan 0.000 0.509 131 F N 0.718 120.498 119.950 -0.284 0.000 2.653 131 F HA 0.645 5.171 4.527 -0.001 0.000 0.304 131 F C 0.184 175.969 175.800 -0.026 0.000 1.092 131 F CA -1.069 56.808 58.000 -0.206 0.000 1.279 131 F CB -0.198 38.623 39.000 -0.300 0.000 1.044 131 F HN 0.289 nan 8.300 nan 0.000 0.564 132 S N -1.079 114.535 115.700 -0.143 0.000 2.537 132 S HA 0.437 4.906 4.470 -0.001 0.000 0.270 132 S C -1.560 173.039 174.600 -0.002 0.000 1.142 132 S CA -0.977 57.220 58.200 -0.005 0.000 0.870 132 S CB 1.937 65.143 63.200 0.010 0.000 1.112 132 S HN 0.021 nan 8.310 nan 0.000 0.466 133 D N 1.416 121.813 120.400 -0.005 0.000 2.302 133 D HA 0.662 5.302 4.640 -0.001 0.000 0.248 133 D C 0.161 176.423 176.300 -0.064 0.000 1.094 133 D CA 0.083 54.034 54.000 -0.083 0.000 0.897 133 D CB 1.630 42.363 40.800 -0.112 0.000 1.200 133 D HN 0.866 nan 8.370 nan 0.000 0.429 134 A N 2.314 125.078 122.820 -0.093 0.000 2.311 134 A HA 0.644 4.963 4.320 -0.001 0.000 0.334 134 A C -2.446 175.107 177.584 -0.051 0.000 1.139 134 A CA -1.539 50.468 52.037 -0.049 0.000 0.830 134 A CB 0.541 19.512 19.000 -0.049 0.000 1.234 134 A HN 0.310 nan 8.150 nan 0.000 0.483 135 P HA 0.260 nan 4.420 nan 0.000 0.261 135 P C 1.012 178.288 177.300 -0.039 0.000 1.183 135 P CA 2.092 65.178 63.100 -0.023 0.000 0.761 135 P CB 0.536 32.236 31.700 -0.001 0.000 0.785 136 G N 2.006 110.773 108.800 -0.054 0.000 2.234 136 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 136 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 136 G C 0.412 175.253 174.900 -0.099 0.000 0.987 136 G CA 0.080 45.141 45.100 -0.065 0.000 0.625 136 G HN 0.671 nan 8.290 nan 0.000 0.532 137 Q N 0.508 120.237 119.800 -0.118 0.000 2.310 137 Q HA 0.401 4.740 4.340 -0.001 0.000 0.315 137 Q C 1.717 177.583 176.000 -0.223 0.000 1.081 137 Q CA 0.846 56.545 55.803 -0.173 0.000 0.981 137 Q CB 0.598 29.200 28.738 -0.226 0.000 1.184 137 Q HN 0.835 nan 8.270 nan 0.000 0.389 138 A N 5.147 127.802 122.820 -0.276 0.000 1.975 138 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 138 A C 0.079 177.263 177.584 -0.666 0.000 1.170 138 A CA 0.740 52.511 52.037 -0.443 0.000 0.656 138 A CB 0.168 18.874 19.000 -0.491 0.000 0.821 138 A HN 0.799 nan 8.150 nan 0.000 0.449 139 H N -0.352 118.568 119.070 -0.251 0.000 2.547 139 H HA 0.382 4.937 4.556 -0.001 0.000 0.342 139 H C -0.676 174.378 175.328 -0.456 0.000 1.048 139 H CA -0.548 55.326 56.048 -0.291 0.000 1.204 139 H CB 1.523 31.121 29.762 -0.273 0.000 1.493 139 H HN 0.215 nan 8.280 nan 0.000 0.511 140 S N 2.001 117.570 115.700 -0.218 0.000 2.576 140 S HA 0.038 4.507 4.470 -0.001 0.000 0.276 140 S C 0.169 174.657 174.600 -0.187 0.000 1.339 140 S CA -0.312 57.738 58.200 -0.250 0.000 1.039 140 S CB 0.223 63.352 63.200 -0.118 0.000 0.902 140 S HN 0.436 nan 8.310 nan 0.000 0.516 141 Y N 2.929 123.206 120.300 -0.038 0.000 2.532 141 Y HA 0.289 4.839 4.550 -0.001 0.000 0.283 141 Y C 1.741 177.640 175.900 -0.003 0.000 1.181 141 Y CA -0.495 57.605 58.100 -0.000 0.000 1.256 141 Y CB -0.473 37.951 38.460 -0.061 0.000 1.112 141 Y HN 0.723 nan 8.280 nan 0.000 0.521 142 K N -0.050 120.364 120.400 0.024 0.000 2.032 142 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 142 K C 0.196 176.653 176.600 -0.238 0.000 1.048 142 K CA 1.762 57.925 56.287 -0.207 0.000 0.927 142 K CB -0.140 32.064 32.500 -0.493 0.000 0.712 142 K HN 0.281 nan 8.250 nan 0.000 0.441 143 Y N 0.128 120.537 120.300 0.182 0.000 2.683 143 Y HA 0.340 4.889 4.550 -0.001 0.000 0.297 143 Y C 0.636 176.533 175.900 -0.004 0.000 1.147 143 Y CA 0.111 58.229 58.100 0.031 0.000 1.274 143 Y CB 0.716 39.109 38.460 -0.110 0.000 1.143 143 Y HN 0.341 nan 8.280 nan 0.000 0.527 144 G N -0.511 108.446 108.800 0.261 0.000 2.384 144 G HA2 0.160 4.119 3.960 -0.001 0.000 0.668 144 G HA3 0.160 4.119 3.960 -0.001 0.000 0.668 144 G C 0.108 175.209 174.900 0.335 0.000 1.280 144 G CA -0.206 45.025 45.100 0.219 0.000 0.992 144 G HN 0.400 nan 8.290 nan 0.000 0.512 145 S N -1.511 114.276 115.700 0.146 0.000 4.585 145 S HA 0.342 4.812 4.470 -0.001 0.000 0.155 145 S C 2.040 176.660 174.600 0.034 0.000 0.954 145 S CA 0.680 58.877 58.200 -0.006 0.000 1.213 145 S CB -0.213 62.633 63.200 -0.590 0.000 1.901 145 S HN 0.978 nan 8.310 nan 0.000 0.805 146 L N 2.818 124.011 121.223 -0.049 0.000 2.191 146 L HA 0.073 4.412 4.340 -0.001 0.000 0.212 146 L C 2.274 179.176 176.870 0.053 0.000 1.103 146 L CA 1.530 56.348 54.840 -0.037 0.000 0.769 146 L CB -0.476 41.502 42.059 -0.136 0.000 0.908 146 L HN 0.716 nan 8.230 nan 0.000 0.438 147 S N -3.049 112.733 115.700 0.138 0.000 2.593 147 S HA 0.041 4.510 4.470 -0.001 0.000 0.236 147 S C 0.720 175.412 174.600 0.152 0.000 0.991 147 S CA -0.598 57.702 58.200 0.165 0.000 0.963 147 S CB -0.340 62.992 63.200 0.220 0.000 0.865 147 S HN 0.305 nan 8.310 nan 0.000 0.488 148 H N 2.810 121.926 119.070 0.078 0.000 2.948 148 H HA 0.041 4.596 4.556 -0.001 0.000 0.351 148 H C 1.648 177.011 175.328 0.058 0.000 1.079 148 H CA 1.705 57.808 56.048 0.091 0.000 1.407 148 H CB 1.422 31.252 29.762 0.112 0.000 1.373 148 H HN 0.456 nan 8.280 nan 0.000 0.605 149 T N 0.968 115.563 114.554 0.068 0.000 2.962 149 T HA -0.153 4.196 4.350 -0.001 0.000 0.270 149 T C 0.902 175.714 174.700 0.187 0.000 1.088 149 T CA 0.627 62.786 62.100 0.098 0.000 1.127 149 T CB -0.085 68.778 68.868 -0.010 0.000 0.883 149 T HN 0.463 nan 8.240 nan 0.000 0.493 150 N N 0.926 119.870 118.700 0.406 0.000 2.422 150 N HA 0.537 5.276 4.740 -0.001 0.000 0.264 150 N C 1.135 176.642 175.510 -0.005 0.000 1.063 150 N CA 0.317 53.441 53.050 0.124 0.000 0.959 150 N CB 1.086 39.578 38.487 0.008 0.000 1.087 150 N HN 0.201 nan 8.380 nan 0.000 0.483 151 A N 4.193 126.993 122.820 -0.033 0.000 1.892 151 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 151 A C 2.141 179.654 177.584 -0.118 0.000 1.188 151 A CA 2.043 54.048 52.037 -0.054 0.000 0.631 151 A CB -1.376 17.598 19.000 -0.043 0.000 0.822 151 A HN 0.804 nan 8.150 nan 0.000 0.447 152 A N -1.185 121.513 122.820 -0.203 0.000 1.948 152 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 152 A C 2.285 179.618 177.584 -0.417 0.000 1.177 152 A CA 2.449 54.299 52.037 -0.312 0.000 0.636 152 A CB -1.252 17.477 19.000 -0.452 0.000 0.815 152 A HN 0.480 nan 8.150 nan 0.000 0.449 153 T N -0.559 113.705 114.554 -0.483 0.000 2.812 153 T HA -0.088 4.262 4.350 -0.001 0.000 0.264 153 T C 2.051 176.715 174.700 -0.059 0.000 1.042 153 T CA 1.303 63.200 62.100 -0.338 0.000 1.140 153 T CB -0.197 68.326 68.868 -0.575 0.000 0.870 153 T HN 0.527 nan 8.240 nan 0.000 0.445 154 R N 1.145 121.618 120.500 -0.046 0.000 2.081 154 R HA 0.056 4.395 4.340 -0.001 0.000 0.235 154 R C 2.865 179.163 176.300 -0.003 0.000 1.131 154 R CA 1.260 57.365 56.100 0.008 0.000 0.960 154 R CB -0.545 29.760 30.300 0.007 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N 1.307 124.112 122.820 -0.025 0.000 1.908 155 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 155 A C 2.152 179.748 177.584 0.020 0.000 1.181 155 A CA 1.540 53.568 52.037 -0.015 0.000 0.627 155 A CB -0.594 18.389 19.000 -0.028 0.000 0.818 155 A HN 0.404 nan 8.150 nan 0.000 0.445 156 Q N -0.519 119.310 119.800 0.048 0.000 2.096 156 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 156 Q C 2.197 178.294 176.000 0.163 0.000 0.982 156 Q CA 1.723 57.591 55.803 0.108 0.000 0.850 156 Q CB -0.353 28.466 28.738 0.136 0.000 0.901 156 Q HN 0.603 nan 8.270 nan 0.000 0.422 157 A N 0.072 122.997 122.820 0.175 0.000 1.877 157 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 157 A C 2.235 179.851 177.584 0.053 0.000 1.186 157 A CA 1.578 53.669 52.037 0.090 0.000 0.620 157 A CB -0.822 18.136 19.000 -0.071 0.000 0.822 157 A HN 0.306 nan 8.150 nan 0.000 0.443 158 V N 0.098 120.020 119.914 0.013 0.000 2.255 158 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 158 V C 2.640 178.729 176.094 -0.009 0.000 1.051 158 V CA 2.500 64.788 62.300 -0.020 0.000 1.018 158 V CB -0.809 30.992 31.823 -0.037 0.000 0.641 158 V HN 0.683 nan 8.190 nan 0.000 0.445 159 E N -0.141 120.067 120.200 0.013 0.000 2.097 159 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 159 E C 2.218 178.821 176.600 0.005 0.000 1.000 159 E CA 1.791 58.192 56.400 0.002 0.000 0.804 159 E CB -0.542 29.170 29.700 0.019 0.000 0.740 159 E HN 0.765 nan 8.360 nan 0.000 0.454 160 H N 0.063 119.119 119.070 -0.023 0.000 2.352 160 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 160 H C 1.659 176.953 175.328 -0.057 0.000 1.097 160 H CA 1.659 57.689 56.048 -0.030 0.000 1.311 160 H CB 0.033 29.790 29.762 -0.009 0.000 1.377 160 H HN 0.199 nan 8.280 nan 0.000 0.504 161 N N 0.637 119.240 118.700 -0.162 0.000 2.188 161 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 161 N C 2.337 177.728 175.510 -0.200 0.000 1.018 161 N CA 0.846 53.778 53.050 -0.198 0.000 0.858 161 N CB 0.017 38.460 38.487 -0.075 0.000 0.989 161 N HN 0.386 nan 8.380 nan 0.000 0.426 162 L N 1.199 122.325 121.223 -0.160 0.000 2.093 162 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 162 L C 2.476 179.234 176.870 -0.188 0.000 1.085 162 L CA 1.019 55.758 54.840 -0.169 0.000 0.755 162 L CB -0.378 41.602 42.059 -0.131 0.000 0.904 162 L HN 0.236 nan 8.230 nan 0.000 0.435 163 E N -0.208 119.881 120.200 -0.186 0.000 2.077 163 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 163 E C 2.368 178.853 176.600 -0.192 0.000 0.989 163 E CA 1.523 57.821 56.400 -0.171 0.000 0.800 163 E CB 0.010 29.619 29.700 -0.152 0.000 0.746 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 C N 0.468 119.608 119.300 -0.267 0.000 2.413 164 C HA -0.135 4.324 4.460 -0.001 0.000 0.276 164 C C 2.546 177.486 174.990 -0.083 0.000 1.248 164 C CA 0.564 59.464 59.018 -0.198 0.000 1.742 164 C CB -0.847 26.747 27.740 -0.243 0.000 2.017 164 C HN 0.502 nan 8.230 nan 0.000 0.481 165 I N 0.220 120.695 120.570 -0.158 0.000 2.315 165 I HA -0.143 4.026 4.170 -0.001 0.000 0.248 165 I C 2.625 178.564 176.117 -0.297 0.000 1.117 165 I CA 1.201 62.308 61.300 -0.323 0.000 1.404 165 I CB -0.561 37.106 38.000 -0.554 0.000 1.071 165 I HN 0.320 nan 8.210 nan 0.000 0.419 166 E N 1.019 121.089 120.200 -0.217 0.000 2.051 166 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 166 E C 2.273 178.822 176.600 -0.085 0.000 0.991 166 E CA 1.377 57.682 56.400 -0.158 0.000 0.799 166 E CB -0.245 29.377 29.700 -0.130 0.000 0.748 166 E HN 0.499 nan 8.360 nan 0.000 0.449 167 I N 0.460 120.990 120.570 -0.066 0.000 2.127 167 I HA -0.221 3.949 4.170 -0.001 0.000 0.241 167 I C 2.497 178.609 176.117 -0.009 0.000 1.075 167 I CA 1.440 62.713 61.300 -0.046 0.000 1.334 167 I CB -0.618 37.349 38.000 -0.055 0.000 1.040 167 I HN 0.131 nan 8.210 nan 0.000 0.405 168 G N 0.743 109.595 108.800 0.087 0.000 2.450 168 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 168 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 168 G C 1.721 176.810 174.900 0.316 0.000 1.130 168 G CA 0.550 45.790 45.100 0.233 0.000 0.760 168 G HN 0.334 nan 8.290 nan 0.000 0.557 169 K N 0.492 121.047 120.400 0.259 0.000 2.148 169 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 169 K C 2.816 179.478 176.600 0.103 0.000 1.050 169 K CA 0.863 57.276 56.287 0.210 0.000 0.942 169 K CB -0.118 32.376 32.500 -0.009 0.000 0.724 169 K HN 0.286 nan 8.250 nan 0.000 0.446 170 A N 1.662 124.506 122.820 0.039 0.000 2.066 170 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 170 A C 1.937 179.522 177.584 0.002 0.000 1.157 170 A CA 0.855 52.897 52.037 0.009 0.000 0.670 170 A CB -0.500 18.489 19.000 -0.018 0.000 0.804 170 A HN 0.444 nan 8.150 nan 0.000 0.453 171 I N -5.907 114.650 120.570 -0.022 0.000 4.018 171 I HA 0.504 4.673 4.170 -0.001 0.000 0.337 171 I C 1.107 177.283 176.117 0.098 0.000 1.327 171 I CA 0.562 61.824 61.300 -0.062 0.000 1.100 171 I CB 0.293 38.016 38.000 -0.462 0.000 1.025 171 I HN 0.292 nan 8.210 nan 0.000 0.396 172 G N 1.705 110.569 108.800 0.108 0.000 2.134 172 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.209 172 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.209 172 G C 0.227 175.169 174.900 0.071 0.000 0.993 172 G CA 0.245 45.414 45.100 0.115 0.000 0.669 172 G HN 0.519 nan 8.290 nan 0.000 0.519 173 S N -0.410 115.324 115.700 0.056 0.000 2.592 173 S HA 0.626 5.096 4.470 -0.001 0.000 0.271 173 S C 0.954 175.213 174.600 -0.569 0.000 1.326 173 S CA 0.075 58.185 58.200 -0.150 0.000 1.024 173 S CB 0.751 63.893 63.200 -0.098 0.000 0.921 173 S HN 0.196 nan 8.310 nan 0.000 0.527 174 K N 1.583 121.419 120.400 -0.940 0.000 2.564 174 K HA 0.473 4.792 4.320 -0.001 0.000 0.201 174 K C -0.613 175.051 176.600 -1.560 0.000 1.086 174 K CA -0.022 55.402 56.287 -1.437 0.000 1.062 174 K CB 0.760 32.907 32.500 -0.588 0.000 0.849 174 K HN 0.593 nan 8.250 nan 0.000 0.529 175 A N 0.786 122.674 122.820 -1.552 0.000 2.594 175 A HA 0.580 4.899 4.320 -0.001 0.000 0.296 175 A C -2.085 175.273 177.584 -0.376 0.000 1.056 175 A CA -0.773 50.793 52.037 -0.785 0.000 0.693 175 A CB 1.196 19.860 19.000 -0.559 0.000 1.278 175 A HN 0.093 nan 8.150 nan 0.000 0.408 176 L N 1.033 122.232 121.223 -0.039 0.000 2.322 176 L HA 0.851 5.190 4.340 -0.001 0.000 0.281 176 L C -0.402 176.531 176.870 0.105 0.000 1.014 176 L CA 0.284 55.200 54.840 0.128 0.000 0.815 176 L CB 1.941 44.129 42.059 0.216 0.000 1.247 176 L HN 0.638 nan 8.230 nan 0.000 0.421 177 T N 4.607 119.265 114.554 0.174 0.000 2.779 177 T HA 0.593 4.942 4.350 -0.001 0.000 0.280 177 T C -0.768 174.046 174.700 0.191 0.000 0.987 177 T CA -0.334 61.919 62.100 0.254 0.000 0.966 177 T CB 1.292 70.349 68.868 0.315 0.000 0.933 177 T HN 0.381 nan 8.240 nan 0.000 0.442 178 V N 4.448 124.487 119.914 0.208 0.000 2.334 178 V HA 0.500 4.620 4.120 -0.001 0.000 0.281 178 V C -1.000 175.248 176.094 0.256 0.000 1.016 178 V CA -0.907 61.501 62.300 0.181 0.000 0.832 178 V CB 0.988 32.888 31.823 0.128 0.000 0.999 178 V HN 0.918 nan 8.190 nan 0.000 0.439 179 W N 8.597 129.962 121.300 0.108 0.000 2.715 179 W HA 0.793 5.452 4.660 -0.001 0.000 0.331 179 W C -0.899 175.690 176.519 0.117 0.000 1.031 179 W CA -0.923 56.477 57.345 0.092 0.000 1.237 179 W CB 1.265 30.766 29.460 0.068 0.000 1.378 179 W HN 0.598 nan 8.180 nan 0.000 0.454 180 I N 2.825 122.809 120.570 -0.977 0.000 2.957 180 I HA 0.826 4.995 4.170 -0.001 0.000 0.310 180 I C 0.793 176.206 176.117 -1.174 0.000 1.063 180 I CA -1.122 59.628 61.300 -0.916 0.000 1.033 180 I CB 2.179 39.972 38.000 -0.346 0.000 1.230 180 I HN 0.644 nan 8.210 nan 0.000 0.447 181 G N 1.463 109.788 108.800 -0.792 0.000 3.042 181 G HA2 0.036 3.996 3.960 -0.001 0.000 0.212 181 G HA3 0.036 3.996 3.960 -0.001 0.000 0.212 181 G C 0.036 174.790 174.900 -0.242 0.000 1.166 181 G CA -0.132 44.678 45.100 -0.484 0.000 0.767 181 G HN 0.749 nan 8.290 nan 0.000 0.546 182 D N 0.857 121.139 120.400 -0.197 0.000 2.752 182 D HA 0.386 5.025 4.640 -0.001 0.000 0.225 182 D C 0.943 177.211 176.300 -0.053 0.000 1.104 182 D CA 1.901 55.858 54.000 -0.071 0.000 0.832 182 D CB 0.660 41.453 40.800 -0.012 0.000 1.161 182 D HN 0.384 nan 8.370 nan 0.000 0.505 183 G N 0.168 108.969 108.800 0.001 0.000 2.392 183 G HA2 0.527 4.486 3.960 -0.001 0.000 0.260 183 G HA3 0.527 4.486 3.960 -0.001 0.000 0.260 183 G C -1.358 173.600 174.900 0.096 0.000 1.226 183 G CA -0.151 44.969 45.100 0.033 0.000 0.913 183 G HN 0.765 nan 8.290 nan 0.000 0.483 184 S N -1.289 114.497 115.700 0.143 0.000 2.618 184 S HA 0.666 5.135 4.470 -0.001 0.000 0.277 184 S C -0.445 174.287 174.600 0.219 0.000 1.138 184 S CA -0.744 57.587 58.200 0.217 0.000 0.844 184 S CB 2.216 65.597 63.200 0.302 0.000 1.127 184 S HN 0.426 nan 8.310 nan 0.000 0.474 185 N N -0.589 118.221 118.700 0.183 0.000 2.197 185 N HA 0.422 5.161 4.740 -0.001 0.000 0.201 185 N C -1.455 173.786 175.510 -0.449 0.000 1.148 185 N CA 0.184 53.197 53.050 -0.062 0.000 0.883 185 N CB 0.141 38.531 38.487 -0.162 0.000 1.012 185 N HN 0.587 nan 8.380 nan 0.000 0.507 186 F N 0.111 120.105 119.950 0.074 0.000 2.578 186 F HA 0.457 4.983 4.527 -0.001 0.000 0.311 186 F C -2.300 173.254 175.800 -0.411 0.000 1.094 186 F CA -2.371 55.533 58.000 -0.161 0.000 0.923 186 F CB 2.081 41.030 39.000 -0.086 0.000 1.230 186 F HN -0.299 nan 8.300 nan 0.000 0.450 187 P HA 0.229 nan 4.420 nan 0.000 0.268 187 P C 0.667 177.836 177.300 -0.219 0.000 1.204 187 P CA 1.100 63.804 63.100 -0.661 0.000 0.768 187 P CB 0.815 32.178 31.700 -0.563 0.000 0.842 188 G N 2.212 110.902 108.800 -0.183 0.000 2.284 188 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.247 188 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.247 188 G C 1.266 176.102 174.900 -0.107 0.000 1.012 188 G CA 0.533 45.544 45.100 -0.149 0.000 0.618 188 G HN 0.572 nan 8.290 nan 0.000 0.521 189 Q N 0.492 120.267 119.800 -0.042 0.000 2.096 189 Q HA 0.083 4.423 4.340 -0.001 0.000 0.204 189 Q C 0.937 176.919 176.000 -0.029 0.000 0.982 189 Q CA 1.780 57.581 55.803 -0.003 0.000 0.850 189 Q CB -0.077 28.738 28.738 0.129 0.000 0.901 189 Q HN 0.550 nan 8.270 nan 0.000 0.422 190 S N 0.670 116.352 115.700 -0.030 0.000 2.566 190 S HA 0.288 4.758 4.470 -0.001 0.000 0.298 190 S C -0.872 173.632 174.600 -0.159 0.000 1.083 190 S CA -0.903 57.274 58.200 -0.039 0.000 0.978 190 S CB 1.546 64.790 63.200 0.073 0.000 1.073 190 S HN 0.336 nan 8.310 nan 0.000 0.491 191 N N 2.041 120.685 118.700 -0.093 0.000 2.437 191 N HA 0.146 4.885 4.740 -0.001 0.000 0.243 191 N C 0.408 175.927 175.510 0.014 0.000 1.041 191 N CA -0.301 52.681 53.050 -0.114 0.000 0.940 191 N CB 0.051 38.512 38.487 -0.043 0.000 1.133 191 N HN 0.368 nan 8.380 nan 0.000 0.506 192 F N 2.296 122.276 119.950 0.050 0.000 2.032 192 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 192 F C 2.492 178.333 175.800 0.068 0.000 1.125 192 F CA 1.487 59.508 58.000 0.036 0.000 1.202 192 F CB -1.349 37.655 39.000 0.006 0.000 0.958 192 F HN 0.424 nan 8.300 nan 0.000 0.491 193 T N 0.076 114.799 114.554 0.280 0.000 2.684 193 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 193 T C 2.117 176.931 174.700 0.190 0.000 1.036 193 T CA 1.682 63.916 62.100 0.224 0.000 1.148 193 T CB -0.308 68.651 68.868 0.152 0.000 0.863 193 T HN 0.194 nan 8.240 nan 0.000 0.436 194 R N 0.846 121.422 120.500 0.128 0.000 2.075 194 R HA 0.069 4.408 4.340 -0.001 0.000 0.232 194 R C 2.870 179.239 176.300 0.114 0.000 1.126 194 R CA 1.203 57.357 56.100 0.089 0.000 0.963 194 R CB -0.492 29.837 30.300 0.048 0.000 0.858 194 R HN 0.374 nan 8.270 nan 0.000 0.435 195 A N 0.790 123.698 122.820 0.147 0.000 1.933 195 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 195 A C 1.907 179.639 177.584 0.246 0.000 1.175 195 A CA 1.109 53.245 52.037 0.165 0.000 0.628 195 A CB -0.565 18.534 19.000 0.164 0.000 0.814 195 A HN 0.335 nan 8.150 nan 0.000 0.444 196 F N 1.073 121.066 119.950 0.073 0.000 2.186 196 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 196 F C 2.086 177.951 175.800 0.107 0.000 1.090 196 F CA 1.679 59.713 58.000 0.057 0.000 1.307 196 F CB -0.521 38.480 39.000 0.002 0.000 1.019 196 F HN 0.394 nan 8.300 nan 0.000 0.489 197 E N -0.256 119.948 120.200 0.006 0.000 2.110 197 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 197 E C 2.343 178.909 176.600 -0.057 0.000 0.988 197 E CA 0.987 57.321 56.400 -0.109 0.000 0.804 197 E CB -0.166 29.513 29.700 -0.035 0.000 0.745 197 E HN 0.408 nan 8.360 nan 0.000 0.458 198 R N -0.128 120.390 120.500 0.030 0.000 2.075 198 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 198 R C 2.309 178.631 176.300 0.037 0.000 1.126 198 R CA 1.304 57.424 56.100 0.034 0.000 0.963 198 R CB -0.371 29.971 30.300 0.070 0.000 0.858 198 R HN 0.263 nan 8.270 nan 0.000 0.435 199 Y N 1.710 121.991 120.300 -0.033 0.000 2.114 199 Y HA -0.210 4.340 4.550 -0.001 0.000 0.284 199 Y C 1.994 177.832 175.900 -0.105 0.000 1.143 199 Y CA 1.520 59.605 58.100 -0.026 0.000 1.135 199 Y CB -0.408 38.102 38.460 0.082 0.000 0.980 199 Y HN -0.067 nan 8.280 nan 0.000 0.499 200 L N -0.723 120.479 121.223 -0.035 0.000 2.042 200 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 200 L C 2.850 179.604 176.870 -0.194 0.000 1.076 200 L CA 1.775 56.506 54.840 -0.182 0.000 0.749 200 L CB -0.917 40.931 42.059 -0.351 0.000 0.893 200 L HN 0.280 nan 8.230 nan 0.000 0.432 201 S N -0.549 115.058 115.700 -0.155 0.000 2.368 201 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 201 S C 2.086 176.608 174.600 -0.129 0.000 1.030 201 S CA 1.266 59.393 58.200 -0.123 0.000 0.999 201 S CB -0.068 63.080 63.200 -0.086 0.000 0.844 201 S HN 0.450 nan 8.310 nan 0.000 0.459 202 A N 1.711 124.435 122.820 -0.160 0.000 1.898 202 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 202 A C 2.260 179.725 177.584 -0.199 0.000 1.181 202 A CA 1.459 53.397 52.037 -0.165 0.000 0.620 202 A CB -0.577 18.317 19.000 -0.178 0.000 0.819 202 A HN 0.535 nan 8.150 nan 0.000 0.442 203 M N -0.256 119.157 119.600 -0.312 0.000 2.213 203 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 203 M C 2.456 178.692 176.300 -0.106 0.000 1.062 203 M CA 1.480 56.627 55.300 -0.256 0.000 1.105 203 M CB -1.355 31.031 32.600 -0.357 0.000 1.385 203 M HN 0.512 nan 8.290 nan 0.000 0.417 204 A N 0.133 122.881 122.820 -0.120 0.000 1.933 204 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 204 A C 2.057 179.637 177.584 -0.006 0.000 1.175 204 A CA 1.645 53.637 52.037 -0.075 0.000 0.628 204 A CB -0.607 18.329 19.000 -0.106 0.000 0.814 204 A HN 0.569 nan 8.150 nan 0.000 0.444 205 E N -0.317 119.859 120.200 -0.041 0.000 2.072 205 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 205 E C 1.898 178.484 176.600 -0.024 0.000 0.985 205 E CA 1.147 57.528 56.400 -0.032 0.000 0.801 205 E CB -0.280 29.389 29.700 -0.052 0.000 0.750 205 E HN 0.691 nan 8.360 nan 0.000 0.452 206 I N 0.352 120.902 120.570 -0.033 0.000 2.226 206 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 206 I C 2.398 178.507 176.117 -0.013 0.000 1.100 206 I CA 1.134 62.409 61.300 -0.042 0.000 1.374 206 I CB -0.290 37.680 38.000 -0.051 0.000 1.057 206 I HN 0.143 nan 8.210 nan 0.000 0.413 207 Y N 1.875 122.122 120.300 -0.089 0.000 2.165 207 Y HA -0.331 4.219 4.550 -0.001 0.000 0.286 207 Y C 2.632 178.486 175.900 -0.076 0.000 1.155 207 Y CA 1.932 59.989 58.100 -0.072 0.000 1.164 207 Y CB -0.176 38.248 38.460 -0.061 0.000 0.978 207 Y HN -0.009 nan 8.280 nan 0.000 0.513 208 K N -0.552 119.915 120.400 0.111 0.000 2.113 208 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 208 K C 1.758 178.310 176.600 -0.080 0.000 1.047 208 K CA 1.447 57.752 56.287 0.030 0.000 0.928 208 K CB -0.608 31.903 32.500 0.018 0.000 0.716 208 K HN 0.430 nan 8.250 nan 0.000 0.446 209 G N 0.528 109.260 108.800 -0.113 0.000 3.284 209 G HA2 0.101 4.061 3.960 -0.001 0.000 0.236 209 G HA3 0.101 4.061 3.960 -0.001 0.000 0.236 209 G C -0.296 174.453 174.900 -0.252 0.000 1.158 209 G CA -0.424 44.577 45.100 -0.165 0.000 0.774 209 G HN 0.138 nan 8.290 nan 0.000 0.545 210 L N 1.300 122.350 121.223 -0.288 0.000 2.305 210 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 210 L C -2.177 174.481 176.870 -0.353 0.000 1.085 210 L CA -1.949 52.675 54.840 -0.361 0.000 0.813 210 L CB 1.334 43.163 42.059 -0.383 0.000 1.157 210 L HN -0.166 nan 8.230 nan 0.000 0.436 211 P HA 0.086 nan 4.420 nan 0.000 0.270 211 P C -0.517 176.705 177.300 -0.130 0.000 1.223 211 P CA -0.066 62.856 63.100 -0.297 0.000 0.785 211 P CB 0.534 31.958 31.700 -0.460 0.000 0.923 212 D N 0.167 120.522 120.400 -0.076 0.000 2.349 212 D HA -0.070 4.569 4.640 -0.001 0.000 0.224 212 D C 0.518 176.835 176.300 0.027 0.000 1.029 212 D CA 0.806 54.785 54.000 -0.036 0.000 0.879 212 D CB -0.145 40.636 40.800 -0.031 0.000 0.906 212 D HN 0.437 nan 8.370 nan 0.000 0.528 213 D N -1.547 118.912 120.400 0.099 0.000 2.538 213 D HA -0.015 4.624 4.640 -0.001 0.000 0.231 213 D C -0.111 176.317 176.300 0.214 0.000 1.229 213 D CA -0.470 53.609 54.000 0.132 0.000 0.828 213 D CB -0.472 40.406 40.800 0.131 0.000 1.035 213 D HN -0.029 nan 8.370 nan 0.000 0.495 214 W N 1.030 122.256 121.300 -0.124 0.000 2.799 214 W HA 0.513 5.172 4.660 -0.001 0.000 0.349 214 W C 0.114 176.502 176.519 -0.217 0.000 1.100 214 W CA -0.733 56.514 57.345 -0.163 0.000 1.174 214 W CB 1.619 30.973 29.460 -0.176 0.000 1.427 214 W HN -0.409 nan 8.180 nan 0.000 0.547 215 K N 1.695 122.003 120.400 -0.153 0.000 2.267 215 K HA 0.643 4.963 4.320 -0.001 0.000 0.246 215 K C -1.636 174.694 176.600 -0.450 0.000 0.954 215 K CA -1.310 54.771 56.287 -0.344 0.000 0.824 215 K CB 2.351 34.499 32.500 -0.586 0.000 1.167 215 K HN 0.244 nan 8.250 nan 0.000 0.431 216 L N 3.125 124.165 121.223 -0.304 0.000 2.294 216 L HA 0.456 4.796 4.340 -0.001 0.000 0.283 216 L C -1.665 175.177 176.870 -0.047 0.000 1.015 216 L CA -0.272 54.485 54.840 -0.139 0.000 0.831 216 L CB 0.388 42.487 42.059 0.066 0.000 1.217 216 L HN 0.363 nan 8.230 nan 0.000 0.420 217 F N 3.074 123.081 119.950 0.095 0.000 2.404 217 F HA 0.574 5.101 4.527 -0.001 0.000 0.354 217 F C 0.651 176.506 175.800 0.093 0.000 1.122 217 F CA -0.824 57.218 58.000 0.071 0.000 1.080 217 F CB 1.481 40.495 39.000 0.023 0.000 1.131 217 F HN 0.540 nan 8.300 nan 0.000 0.471 218 S N 1.640 117.527 115.700 0.313 0.000 2.565 218 S HA 0.623 5.093 4.470 -0.001 0.000 0.290 218 S C -0.684 174.033 174.600 0.196 0.000 1.150 218 S CA -0.876 57.484 58.200 0.266 0.000 1.058 218 S CB 2.149 65.526 63.200 0.295 0.000 1.032 218 S HN 0.687 nan 8.310 nan 0.000 0.510 219 E N 2.079 122.398 120.200 0.198 0.000 2.216 219 E HA 0.238 4.587 4.350 -0.001 0.000 0.260 219 E C -0.386 176.313 176.600 0.164 0.000 0.880 219 E CA -0.798 55.663 56.400 0.102 0.000 0.765 219 E CB 0.718 30.468 29.700 0.084 0.000 1.174 219 E HN 0.921 nan 8.360 nan 0.000 0.417 220 H N 3.190 122.330 119.070 0.118 0.000 2.547 220 H HA 0.534 5.089 4.556 -0.001 0.000 0.362 220 H C -0.884 174.487 175.328 0.071 0.000 1.181 220 H CA -0.682 55.409 56.048 0.072 0.000 1.376 220 H CB 1.440 31.218 29.762 0.026 0.000 1.488 220 H HN 0.465 nan 8.280 nan 0.000 0.583 221 K N 2.386 122.853 120.400 0.112 0.000 2.570 221 K HA 0.105 4.425 4.320 -0.001 0.000 0.256 221 K C 0.514 177.102 176.600 -0.019 0.000 0.939 221 K CA -0.607 55.639 56.287 -0.068 0.000 0.833 221 K CB 2.494 34.834 32.500 -0.267 0.000 1.318 221 K HN 0.705 nan 8.250 nan 0.000 0.433 222 M N 3.145 122.739 119.600 -0.009 0.000 2.132 222 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 222 M C -0.521 175.886 176.300 0.179 0.000 1.065 222 M CA 1.532 56.892 55.300 0.099 0.000 1.122 222 M CB 0.152 32.888 32.600 0.227 0.000 1.365 222 M HN 0.614 nan 8.290 nan 0.000 0.411 223 Y N -2.189 118.092 120.300 -0.032 0.000 2.741 223 Y HA 0.497 5.047 4.550 -0.001 0.000 0.339 223 Y C -1.202 174.677 175.900 -0.036 0.000 1.226 223 Y CA -1.597 56.485 58.100 -0.029 0.000 1.072 223 Y CB 0.227 38.731 38.460 0.074 0.000 1.331 223 Y HN 0.349 nan 8.280 nan 0.000 0.453 224 E N 1.694 121.836 120.200 -0.095 0.000 7.510 224 E HA -0.108 4.241 4.350 -0.001 0.000 0.317 224 E C -2.428 174.094 176.600 -0.131 0.000 0.733 224 E CA 0.432 56.702 56.400 -0.216 0.000 1.377 224 E CB 0.110 29.808 29.700 -0.003 0.000 0.921 224 E HN 0.650 nan 8.360 nan 0.000 0.263 225 P HA 0.005 nan 4.420 nan 0.000 0.237 225 P C 0.213 176.980 177.300 -0.888 0.000 1.178 225 P CA 1.082 63.924 63.100 -0.429 0.000 0.766 225 P CB 0.217 31.831 31.700 -0.144 0.000 0.876 226 A N -0.002 122.475 122.820 -0.572 0.000 2.362 226 A HA 0.400 4.719 4.320 -0.001 0.000 0.276 226 A C -0.142 177.155 177.584 -0.478 0.000 1.153 226 A CA -0.340 51.437 52.037 -0.433 0.000 0.813 226 A CB -0.379 18.528 19.000 -0.155 0.000 1.081 226 A HN -0.030 nan 8.150 nan 0.000 0.507 227 F N 1.523 121.528 119.950 0.091 0.000 2.647 227 F HA 0.233 4.759 4.527 -0.001 0.000 0.300 227 F C 0.725 176.558 175.800 0.056 0.000 1.106 227 F CA -0.028 58.010 58.000 0.064 0.000 1.313 227 F CB -0.168 38.843 39.000 0.019 0.000 1.007 227 F HN 0.803 nan 8.300 nan 0.000 0.536 228 Y N -0.321 120.023 120.300 0.074 0.000 2.820 228 Y HA 0.355 4.905 4.550 -0.001 0.000 0.261 228 Y C 0.335 176.281 175.900 0.077 0.000 1.123 228 Y CA 0.347 58.481 58.100 0.055 0.000 1.217 228 Y CB 0.410 38.891 38.460 0.035 0.000 1.432 228 Y HN -0.129 nan 8.280 nan 0.000 0.461 229 S N -0.240 115.353 115.700 -0.178 0.000 2.550 229 S HA 0.744 5.213 4.470 -0.001 0.000 0.270 229 S C -1.135 173.423 174.600 -0.070 0.000 1.145 229 S CA -0.390 57.674 58.200 -0.226 0.000 0.852 229 S CB 2.100 65.252 63.200 -0.081 0.000 1.119 229 S HN 0.082 nan 8.310 nan 0.000 0.465 230 T N 2.151 116.630 114.554 -0.125 0.000 2.921 230 T HA 0.425 4.774 4.350 -0.001 0.000 0.297 230 T C 1.216 175.823 174.700 -0.154 0.000 1.013 230 T CA -0.585 61.453 62.100 -0.102 0.000 0.990 230 T CB 1.609 70.425 68.868 -0.086 0.000 1.023 230 T HN 0.553 nan 8.240 nan 0.000 0.447 231 V N 2.980 122.816 119.914 -0.129 0.000 2.219 231 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 231 V C 1.386 177.273 176.094 -0.344 0.000 1.053 231 V CA 1.590 63.774 62.300 -0.193 0.000 1.009 231 V CB -0.298 31.446 31.823 -0.131 0.000 0.636 231 V HN 0.731 nan 8.190 nan 0.000 0.445 232 V N 3.206 122.935 119.914 -0.308 0.000 2.125 232 V HA 0.100 4.219 4.120 -0.001 0.000 0.263 232 V C 1.385 177.405 176.094 -0.124 0.000 1.365 232 V CA 0.088 62.228 62.300 -0.268 0.000 1.276 232 V CB 0.383 32.090 31.823 -0.194 0.000 1.350 232 V HN 0.660 nan 8.190 nan 0.000 0.487 233 Q N 2.137 121.826 119.800 -0.185 0.000 2.245 233 Q HA -0.038 4.302 4.340 -0.001 0.000 0.201 233 Q C 0.188 176.158 176.000 -0.051 0.000 0.955 233 Q CA 1.592 57.325 55.803 -0.116 0.000 0.870 233 Q CB 0.356 28.979 28.738 -0.192 0.000 0.945 233 Q HN 0.794 nan 8.270 nan 0.000 0.461 234 D N -2.178 118.143 120.400 -0.132 0.000 2.677 234 D HA 0.052 4.691 4.640 -0.001 0.000 0.298 234 D C 0.859 176.884 176.300 -0.458 0.000 1.250 234 D CA -0.502 53.361 54.000 -0.229 0.000 0.888 234 D CB -0.834 39.862 40.800 -0.174 0.000 1.397 234 D HN 0.119 nan 8.370 nan 0.000 0.461 235 W N 0.650 121.432 121.300 -0.862 0.000 2.392 235 W HA 0.072 4.732 4.660 -0.001 0.000 0.279 235 W C 1.046 177.445 176.519 -0.200 0.000 1.225 235 W CA 1.162 58.162 57.345 -0.574 0.000 1.233 235 W CB -1.375 27.851 29.460 -0.390 0.000 1.122 235 W HN 0.458 nan 8.180 nan 0.000 0.561 236 G N 1.491 109.670 108.800 -1.035 0.000 2.404 236 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 236 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 236 G C 1.514 176.152 174.900 -0.436 0.000 1.174 236 G CA 2.085 46.602 45.100 -0.971 0.000 0.780 236 G HN 0.295 nan 8.290 nan 0.000 0.537 237 T N 0.940 115.260 114.554 -0.391 0.000 2.821 237 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 237 T C 2.326 176.946 174.700 -0.133 0.000 1.046 237 T CA 1.123 63.017 62.100 -0.344 0.000 1.139 237 T CB -0.264 68.294 68.868 -0.517 0.000 0.871 237 T HN 0.215 nan 8.240 nan 0.000 0.454 238 N N 0.476 119.137 118.700 -0.065 0.000 2.149 238 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 238 N C 1.632 177.222 175.510 0.133 0.000 1.019 238 N CA 1.173 54.283 53.050 0.100 0.000 0.857 238 N CB -0.361 38.261 38.487 0.226 0.000 0.997 238 N HN 0.495 nan 8.380 nan 0.000 0.426 239 Y N 1.347 121.652 120.300 0.008 0.000 2.200 239 Y HA -0.034 4.515 4.550 -0.001 0.000 0.290 239 Y C 2.259 178.173 175.900 0.022 0.000 1.137 239 Y CA 1.254 59.371 58.100 0.028 0.000 1.163 239 Y CB -0.471 37.954 38.460 -0.059 0.000 0.988 239 Y HN 0.009 nan 8.280 nan 0.000 0.518 240 L N -0.316 120.864 121.223 -0.072 0.000 2.042 240 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 240 L C 2.422 179.274 176.870 -0.031 0.000 1.076 240 L CA 1.658 56.462 54.840 -0.061 0.000 0.749 240 L CB -0.632 41.501 42.059 0.124 0.000 0.893 240 L HN 0.296 nan 8.230 nan 0.000 0.432 241 I N -0.206 120.424 120.570 0.100 0.000 2.179 241 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 241 I C 2.818 178.938 176.117 0.006 0.000 1.088 241 I CA 1.257 62.637 61.300 0.133 0.000 1.357 241 I CB -0.470 37.699 38.000 0.282 0.000 1.051 241 I HN 0.194 nan 8.210 nan 0.000 0.409 242 A N 0.032 122.836 122.820 -0.026 0.000 1.902 242 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 242 A C 2.237 179.733 177.584 -0.146 0.000 1.181 242 A CA 1.881 53.896 52.037 -0.038 0.000 0.623 242 A CB -0.628 18.387 19.000 0.026 0.000 0.818 242 A HN 0.407 nan 8.150 nan 0.000 0.443 243 Q N -0.359 119.244 119.800 -0.329 0.000 2.084 243 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 243 Q C 2.054 177.937 176.000 -0.194 0.000 0.978 243 Q CA 2.531 58.145 55.803 -0.315 0.000 0.844 243 Q CB -0.781 27.630 28.738 -0.546 0.000 0.898 243 Q HN 0.591 nan 8.270 nan 0.000 0.426 244 T N 0.891 115.333 114.554 -0.185 0.000 2.674 244 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 244 T C 1.734 176.301 174.700 -0.222 0.000 1.039 244 T CA 1.439 63.440 62.100 -0.165 0.000 1.150 244 T CB -0.347 68.433 68.868 -0.146 0.000 0.864 244 T HN 0.217 nan 8.240 nan 0.000 0.427 245 L N 0.303 121.371 121.223 -0.258 0.000 2.012 245 L HA 0.122 4.461 4.340 -0.001 0.000 0.210 245 L C 1.557 177.958 176.870 -0.782 0.000 1.073 245 L CA 1.212 55.761 54.840 -0.484 0.000 0.748 245 L CB -0.801 41.041 42.059 -0.360 0.000 0.891 245 L HN 0.570 nan 8.230 nan 0.000 0.431 246 G N -2.935 105.614 108.800 -0.418 0.000 2.369 246 G HA2 0.005 3.964 3.960 -0.001 0.000 0.295 246 G HA3 0.005 3.964 3.960 -0.001 0.000 0.295 246 G C -2.612 172.331 174.900 0.072 0.000 1.298 246 G CA -0.460 44.509 45.100 -0.218 0.000 0.940 246 G HN -0.235 nan 8.290 nan 0.000 0.536 247 P HA -0.023 nan 4.420 nan 0.000 0.216 247 P C 1.474 178.894 177.300 0.200 0.000 1.150 247 P CA 1.520 64.720 63.100 0.166 0.000 0.843 247 P CB 0.071 31.857 31.700 0.143 0.000 0.787 248 K N -1.076 119.492 120.400 0.281 0.000 2.487 248 K HA 0.224 4.544 4.320 -0.001 0.000 0.192 248 K C 0.648 177.371 176.600 0.204 0.000 1.027 248 K CA -0.065 56.322 56.287 0.167 0.000 1.054 248 K CB 0.063 32.544 32.500 -0.031 0.000 0.824 248 K HN 0.080 nan 8.250 nan 0.000 0.510 249 A N 1.666 124.679 122.820 0.322 0.000 2.276 249 A HA 0.361 4.680 4.320 -0.001 0.000 0.316 249 A C -0.562 177.153 177.584 0.219 0.000 1.229 249 A CA -0.469 51.721 52.037 0.256 0.000 0.851 249 A CB 0.631 19.769 19.000 0.230 0.000 1.165 249 A HN 0.107 nan 8.150 nan 0.000 0.513 250 Q N 0.421 120.397 119.800 0.294 0.000 2.544 250 Q HA 0.462 4.801 4.340 -0.001 0.000 0.291 250 Q C -1.320 174.874 176.000 0.323 0.000 1.068 250 Q CA -0.836 55.161 55.803 0.324 0.000 0.785 250 Q CB 2.181 31.153 28.738 0.390 0.000 1.481 250 Q HN 0.777 nan 8.270 nan 0.000 0.430 251 C N 1.238 120.661 119.300 0.205 0.000 2.401 251 C HA 0.589 5.048 4.460 -0.001 0.000 0.365 251 C C -0.135 174.806 174.990 -0.081 0.000 1.250 251 C CA -0.602 58.497 59.018 0.134 0.000 2.131 251 C CB -0.291 27.570 27.740 0.200 0.000 2.445 251 C HN 0.615 nan 8.230 nan 0.000 0.550 252 L N 2.964 124.103 121.223 -0.141 0.000 2.313 252 L HA 0.614 4.953 4.340 -0.001 0.000 0.283 252 L C -0.866 175.767 176.870 -0.394 0.000 1.013 252 L CA -0.204 54.390 54.840 -0.411 0.000 0.816 252 L CB 1.167 42.953 42.059 -0.454 0.000 1.236 252 L HN 0.526 nan 8.230 nan 0.000 0.419 253 V N 4.004 123.609 119.914 -0.514 0.000 2.333 253 V HA 0.258 4.378 4.120 -0.001 0.000 0.274 253 V C -0.273 175.612 176.094 -0.349 0.000 1.028 253 V CA -0.574 61.502 62.300 -0.372 0.000 0.851 253 V CB 1.302 32.919 31.823 -0.343 0.000 1.000 253 V HN 0.621 nan 8.190 nan 0.000 0.456 254 D N 4.628 124.797 120.400 -0.386 0.000 2.373 254 D HA 0.281 4.920 4.640 -0.001 0.000 0.227 254 D C 1.199 177.373 176.300 -0.211 0.000 1.091 254 D CA -0.361 53.388 54.000 -0.420 0.000 0.840 254 D CB 1.615 41.837 40.800 -0.963 0.000 1.060 254 D HN 0.396 nan 8.370 nan 0.000 0.502 255 L N 3.002 124.205 121.223 -0.034 0.000 2.064 255 L HA -0.205 4.134 4.340 -0.001 0.000 0.216 255 L C 2.148 179.117 176.870 0.164 0.000 1.077 255 L CA 1.829 56.733 54.840 0.106 0.000 0.766 255 L CB -0.435 41.678 42.059 0.090 0.000 0.890 255 L HN 0.481 nan 8.230 nan 0.000 0.435 256 G N -2.447 106.359 108.800 0.011 0.000 2.985 256 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.209 256 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.209 256 G C 0.719 175.707 174.900 0.146 0.000 1.165 256 G CA -0.231 44.918 45.100 0.081 0.000 0.776 256 G HN 0.548 nan 8.290 nan 0.000 0.541 257 H N 0.241 119.238 119.070 -0.121 0.000 2.640 257 H HA 0.223 4.779 4.556 -0.001 0.000 0.312 257 H C -0.125 174.974 175.328 -0.382 0.000 1.110 257 H CA -0.515 55.353 56.048 -0.299 0.000 1.098 257 H CB 0.143 29.653 29.762 -0.421 0.000 1.485 257 H HN 0.307 nan 8.280 nan 0.000 0.526 258 H N -0.126 119.059 119.070 0.191 0.000 2.797 258 H HA 0.423 4.978 4.556 -0.001 0.000 0.372 258 H C -0.023 175.409 175.328 0.173 0.000 1.168 258 H CA -0.916 55.245 56.048 0.189 0.000 1.163 258 H CB 1.699 31.555 29.762 0.157 0.000 1.778 258 H HN 0.316 nan 8.280 nan 0.000 0.551 259 A N 2.442 125.432 122.820 0.284 0.000 2.429 259 A HA 0.218 4.537 4.320 -0.001 0.000 0.242 259 A C -2.140 175.551 177.584 0.177 0.000 1.088 259 A CA -0.882 51.281 52.037 0.211 0.000 0.784 259 A CB -0.672 18.417 19.000 0.149 0.000 1.038 259 A HN 0.393 nan 8.150 nan 0.000 0.501 260 P HA 0.090 nan 4.420 nan 0.000 0.266 260 P C -0.076 177.271 177.300 0.078 0.000 1.195 260 P CA 0.384 63.549 63.100 0.108 0.000 0.768 260 P CB 0.230 31.986 31.700 0.094 0.000 0.838 261 N N -1.397 117.338 118.700 0.058 0.000 2.778 261 N HA -0.138 4.601 4.740 -0.001 0.000 0.249 261 N C -0.463 175.063 175.510 0.026 0.000 1.069 261 N CA 1.156 54.227 53.050 0.035 0.000 0.831 261 N CB -2.262 36.243 38.487 0.031 0.000 1.142 261 N HN 0.392 nan 8.380 nan 0.000 0.573 262 T N 1.460 116.038 114.554 0.040 0.000 2.930 262 T HA 0.017 4.366 4.350 -0.001 0.000 0.306 262 T C 0.837 175.509 174.700 -0.048 0.000 1.045 262 T CA -0.213 61.897 62.100 0.017 0.000 1.134 262 T CB 0.831 69.732 68.868 0.054 0.000 0.961 262 T HN 0.140 nan 8.240 nan 0.000 0.545 263 N N 3.038 121.696 118.700 -0.071 0.000 2.521 263 N HA 0.124 4.863 4.740 -0.001 0.000 0.236 263 N C 0.975 176.372 175.510 -0.189 0.000 1.067 263 N CA -0.206 52.780 53.050 -0.108 0.000 0.939 263 N CB 0.029 38.462 38.487 -0.089 0.000 1.201 263 N HN 0.559 nan 8.380 nan 0.000 0.511 264 I N 2.008 122.443 120.570 -0.225 0.000 2.315 264 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 264 I C 2.281 178.256 176.117 -0.237 0.000 1.117 264 I CA 0.756 61.863 61.300 -0.322 0.000 1.404 264 I CB -0.031 37.777 38.000 -0.320 0.000 1.071 264 I HN 0.553 nan 8.210 nan 0.000 0.419 265 E N 1.652 121.746 120.200 -0.177 0.000 2.118 265 E HA -0.322 4.027 4.350 -0.001 0.000 0.195 265 E C 2.145 178.641 176.600 -0.173 0.000 0.992 265 E CA 1.622 57.932 56.400 -0.151 0.000 0.804 265 E CB -0.727 28.877 29.700 -0.161 0.000 0.741 265 E HN 0.569 nan 8.360 nan 0.000 0.458 266 M N 1.002 120.483 119.600 -0.198 0.000 2.086 266 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 266 M C 2.413 178.502 176.300 -0.351 0.000 1.067 266 M CA 1.553 56.722 55.300 -0.218 0.000 1.116 266 M CB -0.128 32.362 32.600 -0.183 0.000 1.348 266 M HN 0.038 nan 8.290 nan 0.000 0.407 267 I N -0.312 119.959 120.570 -0.497 0.000 2.194 267 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 267 I C 2.248 178.032 176.117 -0.555 0.000 1.093 267 I CA 1.265 62.046 61.300 -0.865 0.000 1.355 267 I CB -0.545 36.926 38.000 -0.882 0.000 1.046 267 I HN 0.193 nan 8.210 nan 0.000 0.413 268 V N 0.995 120.739 119.914 -0.283 0.000 2.332 268 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 268 V C 2.681 178.719 176.094 -0.093 0.000 1.055 268 V CA 2.107 64.350 62.300 -0.096 0.000 1.038 268 V CB -0.999 30.896 31.823 0.121 0.000 0.651 268 V HN 0.528 nan 8.190 nan 0.000 0.450 269 A N -0.372 122.366 122.820 -0.136 0.000 1.898 269 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 269 A C 2.361 179.883 177.584 -0.103 0.000 1.181 269 A CA 1.292 53.259 52.037 -0.117 0.000 0.620 269 A CB -0.436 18.495 19.000 -0.115 0.000 0.819 269 A HN 0.387 nan 8.150 nan 0.000 0.442 270 R N -0.211 120.190 120.500 -0.165 0.000 2.083 270 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 270 R C 2.102 178.456 176.300 0.090 0.000 1.137 270 R CA 1.472 57.532 56.100 -0.067 0.000 0.951 270 R CB -1.181 28.913 30.300 -0.343 0.000 0.851 270 R HN 0.597 nan 8.270 nan 0.000 0.434 271 L N 0.308 121.522 121.223 -0.015 0.000 2.083 271 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 271 L C 2.492 179.448 176.870 0.143 0.000 1.083 271 L CA 1.105 56.026 54.840 0.135 0.000 0.752 271 L CB -0.413 41.693 42.059 0.078 0.000 0.899 271 L HN 0.129 nan 8.230 nan 0.000 0.433 272 I N -0.655 119.930 120.570 0.025 0.000 2.226 272 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 272 I C 2.703 178.766 176.117 -0.090 0.000 1.100 272 I CA 1.274 62.519 61.300 -0.092 0.000 1.374 272 I CB -0.324 37.488 38.000 -0.313 0.000 1.057 272 I HN 0.384 nan 8.210 nan 0.000 0.413 273 Q N 0.765 120.529 119.800 -0.060 0.000 2.181 273 Q HA -0.187 4.153 4.340 -0.001 0.000 0.205 273 Q C 1.095 176.913 176.000 -0.303 0.000 0.980 273 Q CA 1.692 57.391 55.803 -0.173 0.000 0.862 273 Q CB 0.075 28.734 28.738 -0.133 0.000 0.905 273 Q HN 0.463 nan 8.270 nan 0.000 0.429 274 F N -0.529 119.433 119.950 0.019 0.000 2.837 274 F HA 0.322 4.849 4.527 -0.001 0.000 0.298 274 F C 1.044 176.940 175.800 0.160 0.000 1.161 274 F CA 0.128 58.185 58.000 0.095 0.000 1.353 274 F CB 0.717 39.773 39.000 0.092 0.000 0.951 274 F HN 0.099 nan 8.300 nan 0.000 0.508 275 G N 1.215 110.125 108.800 0.183 0.000 2.422 275 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.301 275 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.301 275 G C 1.006 176.053 174.900 0.245 0.000 0.981 275 G CA 0.392 45.602 45.100 0.183 0.000 0.994 275 G HN 0.270 nan 8.290 nan 0.000 0.514 276 K N -1.073 119.497 120.400 0.283 0.000 2.536 276 K HA 0.230 4.549 4.320 -0.001 0.000 0.203 276 K C 0.481 177.212 176.600 0.219 0.000 1.063 276 K CA -0.563 55.894 56.287 0.283 0.000 1.063 276 K CB 0.667 33.402 32.500 0.391 0.000 0.843 276 K HN 0.370 nan 8.250 nan 0.000 0.521 277 L N 1.343 122.679 121.223 0.189 0.000 2.334 277 L HA 0.305 4.644 4.340 -0.001 0.000 0.286 277 L C 1.139 178.031 176.870 0.035 0.000 1.108 277 L CA 0.225 55.117 54.840 0.087 0.000 0.875 277 L CB 0.652 42.810 42.059 0.165 0.000 1.246 277 L HN 0.215 nan 8.230 nan 0.000 0.439 278 G N 2.878 111.630 108.800 -0.081 0.000 2.408 278 G HA2 0.406 4.365 3.960 -0.001 0.000 0.215 278 G HA3 0.406 4.365 3.960 -0.001 0.000 0.215 278 G C 0.576 175.112 174.900 -0.607 0.000 1.156 278 G CA 0.676 45.664 45.100 -0.187 0.000 0.793 278 G HN 0.976 nan 8.290 nan 0.000 0.535 279 G N -1.905 106.481 108.800 -0.691 0.000 2.321 279 G HA2 0.447 4.407 3.960 -0.001 0.000 0.296 279 G HA3 0.447 4.407 3.960 -0.001 0.000 0.296 279 G C -1.921 172.512 174.900 -0.777 0.000 1.287 279 G CA -1.034 43.678 45.100 -0.647 0.000 0.846 279 G HN 0.051 nan 8.290 nan 0.000 0.508 280 F N -0.271 119.466 119.950 -0.355 0.000 2.577 280 F HA 0.628 5.154 4.527 -0.001 0.000 0.318 280 F C 0.133 175.767 175.800 -0.277 0.000 1.065 280 F CA -0.531 57.187 58.000 -0.471 0.000 0.929 280 F CB 2.639 41.095 39.000 -0.908 0.000 1.237 280 F HN 0.373 nan 8.300 nan 0.000 0.468 281 H N 2.468 121.354 119.070 -0.306 0.000 2.887 281 H HA 0.314 4.870 4.556 -0.001 0.000 0.300 281 H C -1.152 174.053 175.328 -0.205 0.000 1.038 281 H CA -0.748 55.188 56.048 -0.186 0.000 1.352 281 H CB 0.972 30.628 29.762 -0.177 0.000 1.473 281 H HN 0.341 nan 8.280 nan 0.000 0.503 282 F N 3.163 123.213 119.950 0.167 0.000 2.399 282 F HA 0.154 4.680 4.527 -0.001 0.000 0.342 282 F C 0.650 176.481 175.800 0.053 0.000 1.106 282 F CA -0.106 57.953 58.000 0.098 0.000 1.196 282 F CB 0.880 39.936 39.000 0.093 0.000 1.163 282 F HN 0.708 nan 8.300 nan 0.000 0.547 283 N N -0.678 118.173 118.700 0.252 0.000 4.016 283 N HA 0.246 4.986 4.740 -0.001 0.000 0.227 283 N C -2.252 173.338 175.510 0.133 0.000 1.337 283 N CA -0.970 52.169 53.050 0.148 0.000 0.817 283 N CB 0.835 39.368 38.487 0.076 0.000 1.469 283 N HN 0.313 nan 8.380 nan 0.000 0.448 284 D N -1.359 119.103 120.400 0.105 0.000 2.450 284 D HA 0.828 5.467 4.640 -0.001 0.000 0.238 284 D C -1.080 175.267 176.300 0.079 0.000 1.020 284 D CA -0.002 54.054 54.000 0.093 0.000 1.010 284 D CB 1.989 42.843 40.800 0.089 0.000 1.342 284 D HN 0.831 nan 8.370 nan 0.000 0.530 285 S N -0.377 115.361 115.700 0.064 0.000 2.595 285 S HA 0.378 4.847 4.470 -0.001 0.000 0.270 285 S C -0.131 174.465 174.600 -0.006 0.000 1.145 285 S CA -0.770 57.464 58.200 0.058 0.000 0.825 285 S CB 2.324 65.573 63.200 0.082 0.000 1.107 285 S HN 0.478 nan 8.310 nan 0.000 0.461 286 K N -0.768 119.584 120.400 -0.081 0.000 2.550 286 K HA 0.329 4.648 4.320 -0.001 0.000 0.205 286 K C 0.185 176.505 176.600 -0.466 0.000 1.429 286 K CA -0.003 56.078 56.287 -0.344 0.000 0.997 286 K CB 0.140 32.279 32.500 -0.602 0.000 1.328 286 K HN 0.668 nan 8.250 nan 0.000 0.546 287 Y N -0.493 119.868 120.300 0.103 0.000 2.583 287 Y HA 0.401 4.950 4.550 -0.001 0.000 0.270 287 Y C 1.524 177.522 175.900 0.163 0.000 1.113 287 Y CA 0.350 58.522 58.100 0.119 0.000 1.307 287 Y CB 0.092 38.619 38.460 0.112 0.000 1.369 287 Y HN 0.103 nan 8.280 nan 0.000 0.506 288 G N -0.930 108.072 108.800 0.336 0.000 3.291 288 G HA2 0.180 4.139 3.960 -0.001 0.000 0.173 288 G HA3 0.180 4.139 3.960 -0.001 0.000 0.173 288 G C -1.248 173.740 174.900 0.147 0.000 1.099 288 G CA -0.264 45.001 45.100 0.275 0.000 0.794 288 G HN -0.003 nan 8.290 nan 0.000 0.651 289 D N 0.619 121.046 120.400 0.045 0.000 2.713 289 D HA 0.221 4.861 4.640 -0.001 0.000 0.229 289 D C 0.502 176.844 176.300 0.069 0.000 1.136 289 D CA -0.345 53.686 54.000 0.052 0.000 1.010 289 D CB -0.051 40.739 40.800 -0.017 0.000 1.084 289 D HN 0.137 nan 8.370 nan 0.000 0.495 290 D N 1.126 121.590 120.400 0.108 0.000 2.309 290 D HA -0.139 4.501 4.640 -0.001 0.000 0.212 290 D C 0.209 176.557 176.300 0.080 0.000 0.968 290 D CA 0.477 54.547 54.000 0.118 0.000 0.882 290 D CB -0.030 40.865 40.800 0.159 0.000 0.918 290 D HN 0.450 nan 8.370 nan 0.000 0.503 291 D N 0.144 120.579 120.400 0.058 0.000 2.701 291 D HA -0.195 4.445 4.640 -0.001 0.000 0.235 291 D C 0.177 176.493 176.300 0.027 0.000 1.155 291 D CA 0.424 54.441 54.000 0.028 0.000 0.649 291 D CB -1.249 39.553 40.800 0.004 0.000 1.050 291 D HN 0.344 nan 8.370 nan 0.000 0.425 292 L N 0.056 121.318 121.223 0.066 0.000 2.468 292 L HA 0.195 4.535 4.340 -0.001 0.000 0.254 292 L C 0.992 177.925 176.870 0.106 0.000 1.171 292 L CA -0.637 54.256 54.840 0.088 0.000 0.809 292 L CB 0.410 42.527 42.059 0.097 0.000 1.155 292 L HN -0.193 nan 8.230 nan 0.000 0.473 293 D N 1.084 121.563 120.400 0.132 0.000 2.488 293 D HA 0.219 4.859 4.640 -0.001 0.000 0.238 293 D C 0.148 176.510 176.300 0.104 0.000 1.138 293 D CA 0.208 54.288 54.000 0.132 0.000 0.873 293 D CB 0.669 41.532 40.800 0.106 0.000 1.183 293 D HN 0.578 nan 8.370 nan 0.000 0.458 294 A N 1.865 124.749 122.820 0.107 0.000 2.531 294 A HA 0.446 4.765 4.320 -0.001 0.000 0.236 294 A C 1.684 179.316 177.584 0.080 0.000 1.062 294 A CA 0.359 52.460 52.037 0.107 0.000 0.760 294 A CB -0.254 18.812 19.000 0.109 0.000 0.995 294 A HN 0.982 nan 8.150 nan 0.000 0.501 295 G N 0.621 109.476 108.800 0.092 0.000 2.189 295 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.267 295 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.267 295 G C 1.192 176.139 174.900 0.078 0.000 0.975 295 G CA 1.341 46.495 45.100 0.090 0.000 0.644 295 G HN 2.031 nan 8.290 nan 0.000 0.537 296 A N -0.487 122.376 122.820 0.071 0.000 2.015 296 A HA 0.370 4.689 4.320 -0.001 0.000 0.219 296 A C 2.231 179.851 177.584 0.060 0.000 1.163 296 A CA 1.964 54.039 52.037 0.063 0.000 0.646 296 A CB -0.163 18.878 19.000 0.067 0.000 0.806 296 A HN 0.531 nan 8.150 nan 0.000 0.448 297 I N -1.516 119.091 120.570 0.062 0.000 3.136 297 I HA 0.135 4.304 4.170 -0.001 0.000 0.262 297 I C 0.326 176.475 176.117 0.053 0.000 1.132 297 I CA 0.709 62.036 61.300 0.046 0.000 1.450 297 I CB -0.942 37.075 38.000 0.028 0.000 1.315 297 I HN 0.237 nan 8.210 nan 0.000 0.460 298 E N 2.328 122.570 120.200 0.069 0.000 3.108 298 E HA 0.186 4.536 4.350 -0.001 0.000 0.228 298 E C -1.787 174.888 176.600 0.126 0.000 1.176 298 E CA -1.432 55.019 56.400 0.086 0.000 0.881 298 E CB 1.597 31.334 29.700 0.060 0.000 1.354 298 E HN 0.135 nan 8.360 nan 0.000 0.400 299 P HA -0.224 nan 4.420 nan 0.000 0.218 299 P C 1.172 178.670 177.300 0.331 0.000 1.149 299 P CA 1.037 64.285 63.100 0.246 0.000 0.817 299 P CB 0.241 32.101 31.700 0.267 0.000 0.785 300 Y N 1.852 122.162 120.300 0.018 0.000 2.242 300 Y HA -0.111 4.438 4.550 -0.001 0.000 0.291 300 Y C 2.884 178.768 175.900 -0.027 0.000 1.137 300 Y CA 1.149 59.087 58.100 -0.271 0.000 1.181 300 Y CB -0.941 37.257 38.460 -0.438 0.000 0.989 300 Y HN -0.210 nan 8.280 nan 0.000 0.527 301 R N -0.362 120.137 120.500 -0.002 0.000 2.091 301 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 301 R C 2.179 178.463 176.300 -0.028 0.000 1.136 301 R CA 1.703 57.758 56.100 -0.076 0.000 0.959 301 R CB -0.651 29.642 30.300 -0.012 0.000 0.856 301 R HN 0.403 nan 8.270 nan 0.000 0.437 302 L N 0.384 121.659 121.223 0.087 0.000 2.046 302 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 302 L C 2.005 178.992 176.870 0.195 0.000 1.077 302 L CA 1.699 56.626 54.840 0.144 0.000 0.747 302 L CB -0.776 41.392 42.059 0.182 0.000 0.896 302 L HN 0.270 nan 8.230 nan 0.000 0.432 303 F N -0.488 119.511 119.950 0.081 0.000 2.134 303 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 303 F C 2.000 177.788 175.800 -0.020 0.000 1.097 303 F CA 1.700 59.760 58.000 0.100 0.000 1.264 303 F CB -0.358 38.766 39.000 0.207 0.000 1.001 303 F HN 0.055 nan 8.300 nan 0.000 0.479 304 L N -0.595 120.432 121.223 -0.327 0.000 2.093 304 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 304 L C 2.415 179.094 176.870 -0.317 0.000 1.085 304 L CA 0.831 55.398 54.840 -0.455 0.000 0.755 304 L CB -0.852 40.952 42.059 -0.424 0.000 0.904 304 L HN 0.045 nan 8.230 nan 0.000 0.435 305 V N -0.663 119.117 119.914 -0.224 0.000 2.343 305 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 305 V C 2.234 178.151 176.094 -0.296 0.000 1.051 305 V CA 1.864 64.020 62.300 -0.240 0.000 1.036 305 V CB -0.517 31.142 31.823 -0.273 0.000 0.654 305 V HN 0.232 nan 8.190 nan 0.000 0.451 306 F N 0.750 120.555 119.950 -0.242 0.000 2.325 306 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 306 F C 2.255 177.913 175.800 -0.237 0.000 1.090 306 F CA 1.585 59.462 58.000 -0.204 0.000 1.392 306 F CB -0.622 38.252 39.000 -0.210 0.000 1.053 306 F HN 0.241 nan 8.300 nan 0.000 0.521 307 N N 0.395 118.931 118.700 -0.273 0.000 2.104 307 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 307 N C 1.736 177.164 175.510 -0.137 0.000 1.024 307 N CA 1.548 54.399 53.050 -0.331 0.000 0.853 307 N CB -0.117 38.040 38.487 -0.550 0.000 1.008 307 N HN 0.068 nan 8.380 nan 0.000 0.424 308 E N 0.215 120.344 120.200 -0.119 0.000 2.106 308 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 308 E C 2.104 178.720 176.600 0.027 0.000 0.984 308 E CA 0.577 56.942 56.400 -0.059 0.000 0.806 308 E CB -0.265 29.398 29.700 -0.062 0.000 0.750 308 E HN 0.496 nan 8.360 nan 0.000 0.458 309 L N 0.100 121.390 121.223 0.113 0.000 2.027 309 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 309 L C 2.536 179.589 176.870 0.305 0.000 1.074 309 L CA 0.741 55.776 54.840 0.324 0.000 0.745 309 L CB -0.587 41.695 42.059 0.371 0.000 0.898 309 L HN -0.034 nan 8.230 nan 0.000 0.433 310 V N 0.099 120.147 119.914 0.224 0.000 2.407 310 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 310 V C 2.135 178.281 176.094 0.087 0.000 1.055 310 V CA 2.116 64.517 62.300 0.168 0.000 1.049 310 V CB -0.468 31.402 31.823 0.078 0.000 0.662 310 V HN 0.473 nan 8.190 nan 0.000 0.455 311 D N 0.136 120.556 120.400 0.033 0.000 2.144 311 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 311 D C 2.133 178.419 176.300 -0.022 0.000 0.978 311 D CA 1.240 55.236 54.000 -0.006 0.000 0.833 311 D CB -0.106 40.672 40.800 -0.036 0.000 0.961 311 D HN 0.360 nan 8.370 nan 0.000 0.470 312 A N 0.441 123.235 122.820 -0.043 0.000 1.940 312 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 312 A C 2.143 179.687 177.584 -0.067 0.000 1.176 312 A CA 1.928 53.875 52.037 -0.150 0.000 0.631 312 A CB -0.764 17.994 19.000 -0.403 0.000 0.814 312 A HN 0.453 nan 8.150 nan 0.000 0.446 313 E N -0.217 120.015 120.200 0.054 0.000 2.046 313 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 313 E C 2.098 178.724 176.600 0.043 0.000 0.982 313 E CA 0.928 57.382 56.400 0.090 0.000 0.800 313 E CB -0.294 29.503 29.700 0.160 0.000 0.756 313 E HN 0.501 nan 8.360 nan 0.000 0.449 314 A N 1.294 124.133 122.820 0.032 0.000 2.024 314 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 314 A C 2.070 179.652 177.584 -0.004 0.000 1.164 314 A CA 1.226 53.271 52.037 0.014 0.000 0.643 314 A CB -0.427 18.577 19.000 0.007 0.000 0.806 314 A HN 0.188 nan 8.150 nan 0.000 0.451 315 R N -1.457 119.031 120.500 -0.021 0.000 2.313 315 R HA 0.161 4.500 4.340 -0.001 0.000 0.199 315 R C 1.190 177.471 176.300 -0.032 0.000 0.958 315 R CA 0.538 56.617 56.100 -0.035 0.000 1.047 315 R CB -0.122 30.142 30.300 -0.059 0.000 0.955 315 R HN 0.704 nan 8.270 nan 0.000 0.481 316 G N 1.083 109.872 108.800 -0.017 0.000 2.136 316 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 316 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.242 316 G C 0.213 175.101 174.900 -0.019 0.000 0.989 316 G CA -0.033 45.063 45.100 -0.008 0.000 0.682 316 G HN 0.135 nan 8.290 nan 0.000 0.522 317 V N 0.099 119.984 119.914 -0.047 0.000 2.673 317 V HA 0.373 4.493 4.120 -0.001 0.000 0.303 317 V C 0.811 176.899 176.094 -0.011 0.000 1.046 317 V CA 0.597 62.853 62.300 -0.074 0.000 1.126 317 V CB 1.238 32.943 31.823 -0.197 0.000 0.934 317 V HN 0.396 nan 8.190 nan 0.000 0.487 318 K N 2.223 122.627 120.400 0.006 0.000 2.221 318 K HA 0.691 5.011 4.320 -0.001 0.000 0.243 318 K C 0.824 177.465 176.600 0.069 0.000 0.968 318 K CA 0.260 56.573 56.287 0.045 0.000 0.846 318 K CB 1.582 34.111 32.500 0.048 0.000 1.141 318 K HN 0.861 nan 8.250 nan 0.000 0.434 319 G N 1.083 109.930 108.800 0.078 0.000 2.168 319 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.263 319 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.263 319 G C -0.407 174.521 174.900 0.047 0.000 0.977 319 G CA 0.049 45.221 45.100 0.119 0.000 0.659 319 G HN 0.422 nan 8.290 nan 0.000 0.533 320 F N 3.286 123.052 119.950 -0.306 0.000 2.439 320 F HA 0.548 5.074 4.527 -0.001 0.000 0.356 320 F C 0.396 175.841 175.800 -0.591 0.000 1.161 320 F CA -1.153 56.672 58.000 -0.293 0.000 1.151 320 F CB 0.174 39.083 39.000 -0.150 0.000 1.222 320 F HN 0.223 nan 8.300 nan 0.000 0.558 321 H N 5.775 124.702 119.070 -0.239 0.000 2.490 321 H HA 0.241 4.797 4.556 -0.001 0.000 0.230 321 H C -2.300 172.815 175.328 -0.356 0.000 1.417 321 H CA -1.626 54.255 56.048 -0.279 0.000 1.449 321 H CB 0.213 29.920 29.762 -0.090 0.000 1.649 321 H HN 0.421 nan 8.280 nan 0.000 0.519 322 P HA 0.083 nan 4.420 nan 0.000 0.266 322 P C -0.167 176.829 177.300 -0.507 0.000 1.193 322 P CA -0.079 62.713 63.100 -0.513 0.000 0.770 322 P CB 0.875 32.233 31.700 -0.569 0.000 0.836 323 A N 2.657 125.247 122.820 -0.383 0.000 2.260 323 A HA 0.315 4.634 4.320 -0.001 0.000 0.312 323 A C -0.607 176.840 177.584 -0.227 0.000 1.321 323 A CA -0.392 51.500 52.037 -0.241 0.000 0.928 323 A CB -0.456 18.509 19.000 -0.057 0.000 1.158 323 A HN 0.640 nan 8.150 nan 0.000 0.542 324 H N 1.689 120.815 119.070 0.094 0.000 2.517 324 H HA 0.602 5.157 4.556 -0.001 0.000 0.317 324 H C -0.230 175.224 175.328 0.211 0.000 1.080 324 H CA 0.066 56.262 56.048 0.246 0.000 1.301 324 H CB 1.238 31.215 29.762 0.358 0.000 1.425 324 H HN 0.680 nan 8.280 nan 0.000 0.471 325 M N 2.941 122.760 119.600 0.365 0.000 2.484 325 M HA 0.398 4.878 4.480 -0.001 0.000 0.289 325 M C -1.033 175.358 176.300 0.151 0.000 1.206 325 M CA -0.436 54.974 55.300 0.184 0.000 0.892 325 M CB 2.773 35.412 32.600 0.066 0.000 1.712 325 M HN 0.400 nan 8.290 nan 0.000 0.462 326 I N 1.495 122.090 120.570 0.043 0.000 2.331 326 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 326 I C -0.650 175.378 176.117 -0.149 0.000 0.998 326 I CA -0.197 61.126 61.300 0.038 0.000 1.267 326 I CB 0.992 39.019 38.000 0.045 0.000 1.386 326 I HN 0.571 nan 8.210 nan 0.000 0.476 327 D N 7.349 127.684 120.400 -0.108 0.000 2.408 327 D HA 0.335 4.974 4.640 -0.001 0.000 0.261 327 D C -0.866 175.422 176.300 -0.021 0.000 1.190 327 D CA -0.202 53.740 54.000 -0.096 0.000 0.910 327 D CB 0.917 41.664 40.800 -0.088 0.000 1.097 327 D HN 0.525 nan 8.370 nan 0.000 0.522 328 Q N 0.469 120.224 119.800 -0.075 0.000 2.451 328 Q HA 0.505 4.844 4.340 -0.001 0.000 0.281 328 Q C -1.101 174.678 176.000 -0.370 0.000 1.099 328 Q CA -1.027 54.689 55.803 -0.145 0.000 0.806 328 Q CB 2.558 31.265 28.738 -0.053 0.000 1.419 328 Q HN 0.209 nan 8.270 nan 0.000 0.427 329 S N 0.342 115.812 115.700 -0.383 0.000 2.552 329 S HA 0.428 4.897 4.470 -0.001 0.000 0.314 329 S C -1.648 172.689 174.600 -0.437 0.000 1.099 329 S CA -0.553 57.436 58.200 -0.351 0.000 1.070 329 S CB 0.270 63.424 63.200 -0.077 0.000 0.998 329 S HN 0.582 nan 8.310 nan 0.000 0.474 330 H N 4.140 123.249 119.070 0.065 0.000 2.661 330 H HA 0.418 4.973 4.556 -0.001 0.000 0.290 330 H C 0.467 175.844 175.328 0.081 0.000 1.082 330 H CA -0.850 55.235 56.048 0.062 0.000 1.234 330 H CB 0.654 30.439 29.762 0.038 0.000 1.387 330 H HN 0.506 nan 8.280 nan 0.000 0.476 331 N N 2.026 120.820 118.700 0.156 0.000 2.356 331 N HA -0.039 4.701 4.740 -0.001 0.000 0.178 331 N C 0.873 176.489 175.510 0.176 0.000 1.075 331 N CA 0.557 53.705 53.050 0.164 0.000 0.889 331 N CB 1.068 39.653 38.487 0.162 0.000 0.999 331 N HN 0.489 nan 8.380 nan 0.000 0.464 332 V N -2.221 117.782 119.914 0.148 0.000 3.070 332 V HA 0.457 4.576 4.120 -0.001 0.000 0.355 332 V C -0.125 176.025 176.094 0.092 0.000 1.400 332 V CA -0.308 62.058 62.300 0.109 0.000 1.170 332 V CB -0.152 31.719 31.823 0.080 0.000 1.169 332 V HN 0.143 nan 8.190 nan 0.000 0.554 333 T N -3.845 110.775 114.554 0.108 0.000 2.787 333 T HA 0.450 4.799 4.350 -0.001 0.000 0.297 333 T C -1.267 173.478 174.700 0.075 0.000 1.221 333 T CA -0.332 61.816 62.100 0.079 0.000 1.006 333 T CB 2.006 70.911 68.868 0.061 0.000 1.328 333 T HN 0.148 nan 8.240 nan 0.000 0.509 334 D N 1.488 121.920 120.400 0.053 0.000 2.346 334 D HA 0.231 4.871 4.640 -0.001 0.000 0.260 334 D C -1.472 174.799 176.300 -0.049 0.000 1.252 334 D CA -1.818 52.214 54.000 0.053 0.000 0.895 334 D CB 1.313 42.179 40.800 0.110 0.000 1.097 334 D HN 0.108 nan 8.370 nan 0.000 0.489 335 P HA -0.182 nan 4.420 nan 0.000 0.217 335 P C 1.683 178.788 177.300 -0.325 0.000 1.158 335 P CA 1.150 64.142 63.100 -0.179 0.000 0.887 335 P CB 0.217 31.940 31.700 0.037 0.000 0.792 336 I N -0.577 119.862 120.570 -0.218 0.000 2.208 336 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 336 I C 2.221 178.070 176.117 -0.447 0.000 1.097 336 I CA 1.606 62.704 61.300 -0.336 0.000 1.363 336 I CB -0.688 37.076 38.000 -0.394 0.000 1.051 336 I HN 0.058 nan 8.210 nan 0.000 0.413 337 E N 0.245 120.197 120.200 -0.413 0.000 2.106 337 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 337 E C 2.339 178.798 176.600 -0.234 0.000 0.984 337 E CA 1.226 57.437 56.400 -0.316 0.000 0.806 337 E CB -0.065 29.548 29.700 -0.146 0.000 0.750 337 E HN 0.363 nan 8.360 nan 0.000 0.458 338 S N 1.098 116.628 115.700 -0.283 0.000 2.355 338 S HA -0.070 4.399 4.470 -0.001 0.000 0.222 338 S C 2.049 176.494 174.600 -0.258 0.000 1.031 338 S CA 0.716 58.752 58.200 -0.274 0.000 0.993 338 S CB -0.141 62.797 63.200 -0.438 0.000 0.859 338 S HN 0.169 nan 8.310 nan 0.000 0.453 339 L N 0.997 122.005 121.223 -0.358 0.000 2.083 339 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 339 L C 2.164 178.946 176.870 -0.147 0.000 1.083 339 L CA 0.983 55.701 54.840 -0.202 0.000 0.752 339 L CB -0.575 41.364 42.059 -0.201 0.000 0.899 339 L HN 0.312 nan 8.230 nan 0.000 0.433 340 I N 0.043 120.502 120.570 -0.185 0.000 2.142 340 I HA -0.310 3.859 4.170 -0.001 0.000 0.240 340 I C 2.141 178.200 176.117 -0.096 0.000 1.078 340 I CA 1.363 62.574 61.300 -0.148 0.000 1.343 340 I CB -0.327 37.560 38.000 -0.188 0.000 1.046 340 I HN 0.359 nan 8.210 nan 0.000 0.405 341 N N 0.209 118.854 118.700 -0.092 0.000 2.331 341 N HA -0.079 4.660 4.740 -0.001 0.000 0.180 341 N C 1.963 177.449 175.510 -0.041 0.000 1.019 341 N CA 0.949 53.965 53.050 -0.057 0.000 0.881 341 N CB -0.140 38.320 38.487 -0.045 0.000 0.972 341 N HN 0.198 nan 8.380 nan 0.000 0.435 342 S N 0.897 116.575 115.700 -0.036 0.000 2.355 342 S HA -0.017 4.453 4.470 -0.001 0.000 0.222 342 S C 2.125 176.712 174.600 -0.022 0.000 1.031 342 S CA 1.014 59.211 58.200 -0.006 0.000 0.993 342 S CB -0.304 62.915 63.200 0.031 0.000 0.859 342 S HN 0.467 nan 8.310 nan 0.000 0.453 343 A N 2.190 124.995 122.820 -0.026 0.000 1.917 343 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 343 A C 1.858 179.422 177.584 -0.033 0.000 1.182 343 A CA 1.928 53.956 52.037 -0.015 0.000 0.633 343 A CB -0.951 18.041 19.000 -0.015 0.000 0.819 343 A HN 0.641 nan 8.150 nan 0.000 0.448 344 N N -0.820 117.854 118.700 -0.043 0.000 2.106 344 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 344 N C 1.669 177.131 175.510 -0.080 0.000 1.029 344 N CA 1.031 54.049 53.050 -0.053 0.000 0.848 344 N CB -0.147 38.313 38.487 -0.046 0.000 1.007 344 N HN 0.341 nan 8.380 nan 0.000 0.423 345 E N 1.075 121.233 120.200 -0.069 0.000 2.160 345 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 345 E C 1.929 178.450 176.600 -0.131 0.000 0.991 345 E CA 0.691 57.048 56.400 -0.072 0.000 0.810 345 E CB -0.089 29.596 29.700 -0.026 0.000 0.742 345 E HN 0.493 nan 8.360 nan 0.000 0.466 346 I N -0.012 120.451 120.570 -0.178 0.000 2.353 346 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 346 I C 2.544 178.340 176.117 -0.536 0.000 1.119 346 I CA 0.717 61.821 61.300 -0.327 0.000 1.417 346 I CB -0.165 37.638 38.000 -0.328 0.000 1.078 346 I HN -0.037 nan 8.210 nan 0.000 0.421 347 R N 0.376 120.667 120.500 -0.349 0.000 2.115 347 R HA -0.102 4.237 4.340 -0.001 0.000 0.226 347 R C 2.439 178.540 176.300 -0.332 0.000 1.100 347 R CA 0.825 56.703 56.100 -0.369 0.000 0.980 347 R CB -0.174 30.045 30.300 -0.135 0.000 0.875 347 R HN 0.284 nan 8.270 nan 0.000 0.445 348 R N 0.445 120.797 120.500 -0.246 0.000 2.073 348 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 348 R C 2.056 178.231 176.300 -0.207 0.000 1.134 348 R CA 1.611 57.597 56.100 -0.190 0.000 0.952 348 R CB -0.206 30.016 30.300 -0.130 0.000 0.850 348 R HN 0.177 nan 8.270 nan 0.000 0.433 349 A N -0.026 122.652 122.820 -0.235 0.000 1.933 349 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 349 A C 1.983 179.329 177.584 -0.396 0.000 1.175 349 A CA 1.246 53.209 52.037 -0.123 0.000 0.628 349 A CB -0.795 18.211 19.000 0.009 0.000 0.814 349 A HN 0.622 nan 8.150 nan 0.000 0.444 350 Y N 0.710 120.325 120.300 -1.142 0.000 2.200 350 Y HA -0.052 4.497 4.550 -0.001 0.000 0.290 350 Y C 2.589 178.166 175.900 -0.538 0.000 1.137 350 Y CA 1.079 58.430 58.100 -1.249 0.000 1.163 350 Y CB -0.656 36.754 38.460 -1.750 0.000 0.988 350 Y HN 0.290 nan 8.280 nan 0.000 0.518 351 A N 0.217 122.729 122.820 -0.513 0.000 1.902 351 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 351 A C 2.097 179.529 177.584 -0.253 0.000 1.181 351 A CA 1.849 53.643 52.037 -0.405 0.000 0.623 351 A CB -0.708 18.149 19.000 -0.238 0.000 0.818 351 A HN 0.670 nan 8.150 nan 0.000 0.443 352 Q N -0.604 119.123 119.800 -0.122 0.000 2.167 352 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 352 Q C 2.315 178.465 176.000 0.251 0.000 0.970 352 Q CA 1.223 57.043 55.803 0.027 0.000 0.855 352 Q CB -0.363 28.391 28.738 0.026 0.000 0.911 352 Q HN 0.678 nan 8.270 nan 0.000 0.438 353 A N 0.840 123.787 122.820 0.211 0.000 1.969 353 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 353 A C 1.980 179.530 177.584 -0.058 0.000 1.169 353 A CA 0.814 52.901 52.037 0.082 0.000 0.635 353 A CB -0.457 18.455 19.000 -0.146 0.000 0.810 353 A HN 0.282 nan 8.150 nan 0.000 0.445 354 L N -0.474 120.614 121.223 -0.225 0.000 2.362 354 L HA -0.060 4.279 4.340 -0.001 0.000 0.219 354 L C 1.971 178.773 176.870 -0.115 0.000 1.134 354 L CA 0.471 55.167 54.840 -0.241 0.000 0.807 354 L CB -0.330 41.479 42.059 -0.417 0.000 0.927 354 L HN 0.384 nan 8.230 nan 0.000 0.447 355 L N -0.866 120.319 121.223 -0.063 0.000 2.418 355 L HA 0.031 4.370 4.340 -0.001 0.000 0.218 355 L C 0.863 177.745 176.870 0.019 0.000 1.125 355 L CA -0.212 54.611 54.840 -0.030 0.000 0.835 355 L CB -0.111 41.927 42.059 -0.035 0.000 0.953 355 L HN -0.037 nan 8.230 nan 0.000 0.454 356 V N 1.204 121.158 119.914 0.066 0.000 2.694 356 V HA -0.131 3.989 4.120 -0.001 0.000 0.306 356 V C 0.433 176.555 176.094 0.046 0.000 1.054 356 V CA 0.218 62.573 62.300 0.092 0.000 1.161 356 V CB 0.615 32.508 31.823 0.117 0.000 0.916 356 V HN 0.151 nan 8.190 nan 0.000 0.490 357 D N 5.098 125.529 120.400 0.051 0.000 2.453 357 D HA 0.129 4.768 4.640 -0.001 0.000 0.223 357 D C 1.321 177.635 176.300 0.023 0.000 1.183 357 D CA -0.348 53.669 54.000 0.028 0.000 0.933 357 D CB 0.525 41.344 40.800 0.032 0.000 1.038 357 D HN 0.364 nan 8.370 nan 0.000 0.513 358 R N 2.785 123.291 120.500 0.010 0.000 2.081 358 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 358 R C 1.809 178.097 176.300 -0.020 0.000 1.131 358 R CA 1.176 57.277 56.100 0.001 0.000 0.960 358 R CB -0.818 29.481 30.300 -0.003 0.000 0.856 358 R HN 0.470 nan 8.270 nan 0.000 0.436 359 A N 1.614 124.414 122.820 -0.032 0.000 1.865 359 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 359 A C 2.480 180.000 177.584 -0.107 0.000 1.191 359 A CA 2.101 54.103 52.037 -0.058 0.000 0.623 359 A CB -0.764 18.204 19.000 -0.053 0.000 0.826 359 A HN 0.361 nan 8.150 nan 0.000 0.444 360 A N -0.575 122.177 122.820 -0.114 0.000 1.877 360 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 360 A C 2.170 179.604 177.584 -0.250 0.000 1.186 360 A CA 1.855 53.750 52.037 -0.236 0.000 0.620 360 A CB -0.770 18.171 19.000 -0.098 0.000 0.822 360 A HN 0.835 nan 8.150 nan 0.000 0.443 361 L N 0.097 121.310 121.223 -0.017 0.000 2.042 361 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 361 L C 2.580 179.464 176.870 0.023 0.000 1.076 361 L CA 2.759 57.653 54.840 0.089 0.000 0.749 361 L CB -0.877 41.234 42.059 0.087 0.000 0.893 361 L HN 0.377 nan 8.230 nan 0.000 0.432 362 S N -0.593 115.088 115.700 -0.033 0.000 2.370 362 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 362 S C 2.087 176.648 174.600 -0.065 0.000 1.033 362 S CA 1.332 59.510 58.200 -0.037 0.000 1.011 362 S CB -0.980 62.194 63.200 -0.045 0.000 0.852 362 S HN 0.674 nan 8.310 nan 0.000 0.457 363 G N -0.465 108.238 108.800 -0.162 0.000 2.418 363 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 363 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 363 G C 1.129 175.945 174.900 -0.140 0.000 1.158 363 G CA 0.995 45.970 45.100 -0.208 0.000 0.771 363 G HN 0.616 nan 8.290 nan 0.000 0.545 364 Y N 0.957 121.259 120.300 0.003 0.000 2.373 364 Y HA 0.008 4.558 4.550 -0.001 0.000 0.293 364 Y C 3.050 178.952 175.900 0.003 0.000 1.129 364 Y CA 0.870 58.973 58.100 0.004 0.000 1.226 364 Y CB -0.405 38.060 38.460 0.008 0.000 1.000 364 Y HN 0.305 nan 8.280 nan 0.000 0.549 365 Q N -0.140 119.740 119.800 0.132 0.000 2.083 365 Q HA -0.152 4.188 4.340 -0.001 0.000 0.198 365 Q C 1.920 177.950 176.000 0.049 0.000 0.969 365 Q CA 1.206 57.055 55.803 0.077 0.000 0.838 365 Q CB -0.079 28.686 28.738 0.046 0.000 0.900 365 Q HN 0.375 nan 8.270 nan 0.000 0.436 366 E N 1.072 121.291 120.200 0.030 0.000 2.110 366 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 366 E C 1.131 177.748 176.600 0.028 0.000 0.988 366 E CA 0.967 57.377 56.400 0.017 0.000 0.804 366 E CB -0.091 29.608 29.700 -0.003 0.000 0.745 366 E HN 0.354 nan 8.360 nan 0.000 0.458 367 D N 0.260 120.690 120.400 0.049 0.000 2.328 367 D HA -0.005 4.635 4.640 -0.001 0.000 0.226 367 D C -0.296 176.041 176.300 0.061 0.000 1.066 367 D CA -0.006 54.029 54.000 0.057 0.000 0.861 367 D CB -0.341 40.508 40.800 0.082 0.000 0.912 367 D HN 0.150 nan 8.370 nan 0.000 0.521 368 N N 1.398 120.134 118.700 0.060 0.000 2.727 368 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 368 N C -0.669 174.869 175.510 0.047 0.000 1.048 368 N CA 0.440 53.518 53.050 0.046 0.000 0.714 368 N CB -0.652 37.852 38.487 0.029 0.000 0.959 368 N HN 0.097 nan 8.380 nan 0.000 0.544 369 D N -0.063 120.382 120.400 0.075 0.000 2.564 369 D HA 0.453 5.093 4.640 -0.001 0.000 0.226 369 D C 1.107 177.401 176.300 -0.010 0.000 1.149 369 D CA 0.247 54.267 54.000 0.034 0.000 0.994 369 D CB 0.100 40.944 40.800 0.074 0.000 1.029 369 D HN 0.371 nan 8.370 nan 0.000 0.517 370 A N 3.244 126.059 122.820 -0.008 0.000 1.948 370 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 370 A C 1.990 179.546 177.584 -0.045 0.000 1.177 370 A CA 1.020 53.050 52.037 -0.012 0.000 0.636 370 A CB -0.397 18.600 19.000 -0.005 0.000 0.815 370 A HN 0.567 nan 8.150 nan 0.000 0.449 371 L N -1.241 119.936 121.223 -0.077 0.000 1.976 371 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 371 L C 2.453 179.221 176.870 -0.170 0.000 1.071 371 L CA 1.963 56.742 54.840 -0.101 0.000 0.746 371 L CB -0.311 41.690 42.059 -0.098 0.000 0.890 371 L HN 0.285 nan 8.230 nan 0.000 0.432 372 M N -0.781 118.623 119.600 -0.326 0.000 2.296 372 M HA -0.082 4.397 4.480 -0.001 0.000 0.265 372 M C 2.310 178.342 176.300 -0.448 0.000 1.064 372 M CA 1.456 56.391 55.300 -0.609 0.000 1.109 372 M CB -1.617 30.144 32.600 -1.399 0.000 1.396 372 M HN 0.462 nan 8.290 nan 0.000 0.430 373 A N -0.651 122.050 122.820 -0.198 0.000 1.855 373 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 373 A C 2.389 180.004 177.584 0.052 0.000 1.191 373 A CA 2.334 54.401 52.037 0.050 0.000 0.613 373 A CB -1.188 17.861 19.000 0.082 0.000 0.829 373 A HN 0.409 nan 8.150 nan 0.000 0.442 374 T N -1.024 113.541 114.554 0.019 0.000 2.821 374 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 374 T C 1.940 176.667 174.700 0.046 0.000 1.046 374 T CA 1.836 63.969 62.100 0.055 0.000 1.139 374 T CB -0.242 68.648 68.868 0.037 0.000 0.871 374 T HN 0.556 nan 8.240 nan 0.000 0.454 375 E N 0.562 120.752 120.200 -0.018 0.000 2.110 375 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 375 E C 2.194 178.807 176.600 0.020 0.000 0.988 375 E CA 1.678 58.062 56.400 -0.027 0.000 0.804 375 E CB -0.690 28.959 29.700 -0.085 0.000 0.745 375 E HN 0.436 nan 8.360 nan 0.000 0.458 376 T N 0.732 115.318 114.554 0.054 0.000 2.788 376 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 376 T C 1.587 176.373 174.700 0.143 0.000 1.044 376 T CA 1.096 63.270 62.100 0.123 0.000 1.139 376 T CB -0.241 68.754 68.868 0.212 0.000 0.867 376 T HN 0.063 nan 8.240 nan 0.000 0.454 377 L N 0.879 122.208 121.223 0.177 0.000 2.056 377 L HA 0.018 4.358 4.340 -0.001 0.000 0.207 377 L C 2.370 179.374 176.870 0.222 0.000 1.078 377 L CA 1.630 56.648 54.840 0.296 0.000 0.749 377 L CB -0.478 41.794 42.059 0.355 0.000 0.901 377 L HN -0.007 nan 8.230 nan 0.000 0.433 378 K N -0.336 120.135 120.400 0.118 0.000 2.097 378 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 378 K C 2.144 178.735 176.600 -0.014 0.000 1.049 378 K CA 1.081 57.379 56.287 0.018 0.000 0.933 378 K CB -0.322 32.157 32.500 -0.034 0.000 0.717 378 K HN 0.324 nan 8.250 nan 0.000 0.442 379 R N 0.245 120.747 120.500 0.003 0.000 2.193 379 R HA -0.074 4.265 4.340 -0.001 0.000 0.229 379 R C 2.162 178.439 176.300 -0.039 0.000 1.110 379 R CA 1.130 57.219 56.100 -0.019 0.000 0.988 379 R CB -0.199 30.104 30.300 0.004 0.000 0.871 379 R HN 0.162 nan 8.270 nan 0.000 0.458 380 A N 0.111 122.922 122.820 -0.015 0.000 1.861 380 A HA -0.139 4.181 4.320 -0.001 0.000 0.212 380 A C 1.885 179.357 177.584 -0.186 0.000 1.199 380 A CA 0.584 52.602 52.037 -0.033 0.000 0.613 380 A CB -0.706 18.370 19.000 0.127 0.000 0.846 380 A HN 0.365 nan 8.150 nan 0.000 0.446 381 Y N 1.040 121.023 120.300 -0.528 0.000 2.207 381 Y HA -0.197 4.352 4.550 -0.001 0.000 0.287 381 Y C 2.375 178.052 175.900 -0.370 0.000 1.156 381 Y CA 2.025 59.696 58.100 -0.715 0.000 1.182 381 Y CB -0.166 37.736 38.460 -0.930 0.000 0.979 381 Y HN 0.232 nan 8.280 nan 0.000 0.521 382 R N -0.489 119.825 120.500 -0.310 0.000 2.189 382 R HA -0.012 4.327 4.340 -0.001 0.000 0.218 382 R C 0.429 176.558 176.300 -0.285 0.000 1.074 382 R CA 0.929 56.847 56.100 -0.304 0.000 0.991 382 R CB -0.541 29.666 30.300 -0.154 0.000 0.883 382 R HN 0.152 nan 8.270 nan 0.000 0.457 383 T N 1.923 116.328 114.554 -0.249 0.000 2.829 383 T HA -0.045 4.305 4.350 -0.001 0.000 0.293 383 T C -0.163 174.402 174.700 -0.225 0.000 0.970 383 T CA 0.024 62.005 62.100 -0.198 0.000 1.168 383 T CB 0.696 69.470 68.868 -0.157 0.000 0.911 383 T HN 0.018 nan 8.240 nan 0.000 0.535 384 D N 3.358 123.648 120.400 -0.184 0.000 2.344 384 D HA 0.094 4.733 4.640 -0.001 0.000 0.253 384 D C 1.058 177.273 176.300 -0.141 0.000 1.255 384 D CA -0.664 53.235 54.000 -0.169 0.000 0.894 384 D CB 0.445 41.166 40.800 -0.133 0.000 1.067 384 D HN 0.345 nan 8.370 nan 0.000 0.492 385 V N 1.660 121.486 119.914 -0.146 0.000 3.514 385 V HA 0.167 4.286 4.120 -0.001 0.000 0.301 385 V C 1.621 177.667 176.094 -0.080 0.000 1.346 385 V CA 0.016 62.245 62.300 -0.118 0.000 1.156 385 V CB 0.057 31.801 31.823 -0.132 0.000 1.029 385 V HN 0.310 nan 8.190 nan 0.000 0.428 386 E N 2.583 122.739 120.200 -0.074 0.000 2.097 386 E HA -0.105 4.244 4.350 -0.001 0.000 0.196 386 E C -0.195 176.402 176.600 -0.006 0.000 1.000 386 E CA 2.294 58.667 56.400 -0.045 0.000 0.804 386 E CB -1.404 28.267 29.700 -0.047 0.000 0.740 386 E HN 0.514 nan 8.360 nan 0.000 0.454 387 P HA -0.106 nan 4.420 nan 0.000 0.216 387 P C 1.190 178.602 177.300 0.187 0.000 1.150 387 P CA 1.267 64.422 63.100 0.093 0.000 0.837 387 P CB -0.020 31.729 31.700 0.082 0.000 0.786 388 I N -1.837 118.807 120.570 0.124 0.000 2.252 388 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 388 I C 1.868 178.039 176.117 0.090 0.000 1.102 388 I CA 1.111 62.511 61.300 0.168 0.000 1.385 388 I CB -0.622 37.404 38.000 0.044 0.000 1.064 388 I HN -0.099 nan 8.210 nan 0.000 0.414 389 L N 0.889 122.129 121.223 0.028 0.000 2.017 389 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 389 L C 2.720 179.597 176.870 0.011 0.000 1.073 389 L CA 2.179 57.022 54.840 0.005 0.000 0.745 389 L CB -1.319 40.725 42.059 -0.024 0.000 0.894 389 L HN 0.192 nan 8.230 nan 0.000 0.432 390 A N -0.815 122.014 122.820 0.015 0.000 1.898 390 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 390 A C 2.323 179.900 177.584 -0.012 0.000 1.181 390 A CA 1.659 53.698 52.037 0.004 0.000 0.620 390 A CB -0.512 18.492 19.000 0.007 0.000 0.819 390 A HN 0.404 nan 8.150 nan 0.000 0.442 391 E N 0.441 120.631 120.200 -0.018 0.000 2.072 391 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 391 E C 1.995 178.553 176.600 -0.069 0.000 0.985 391 E CA 1.637 57.970 56.400 -0.111 0.000 0.801 391 E CB -0.524 29.001 29.700 -0.292 0.000 0.750 391 E HN 0.439 nan 8.360 nan 0.000 0.452 392 A N 1.056 123.869 122.820 -0.012 0.000 1.873 392 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 392 A C 2.285 179.875 177.584 0.010 0.000 1.193 392 A CA 1.976 54.018 52.037 0.008 0.000 0.629 392 A CB -0.624 18.393 19.000 0.029 0.000 0.826 392 A HN 0.257 nan 8.150 nan 0.000 0.447 393 R N -1.200 119.306 120.500 0.010 0.000 2.083 393 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 393 R C 2.581 178.885 176.300 0.006 0.000 1.137 393 R CA 1.635 57.743 56.100 0.015 0.000 0.951 393 R CB -0.357 29.949 30.300 0.009 0.000 0.851 393 R HN 0.585 nan 8.270 nan 0.000 0.434 394 R N 1.108 121.600 120.500 -0.014 0.000 2.073 394 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 394 R C 2.100 178.389 176.300 -0.019 0.000 1.134 394 R CA 1.537 57.624 56.100 -0.022 0.000 0.952 394 R CB -0.032 30.239 30.300 -0.048 0.000 0.850 394 R HN 0.155 nan 8.270 nan 0.000 0.433 395 R N -0.528 119.954 120.500 -0.030 0.000 2.285 395 R HA -0.050 4.289 4.340 -0.001 0.000 0.213 395 R C 1.240 177.544 176.300 0.007 0.000 1.068 395 R CA 1.526 57.613 56.100 -0.021 0.000 1.004 395 R CB 0.059 30.339 30.300 -0.033 0.000 0.873 395 R HN 0.363 nan 8.270 nan 0.000 0.467 396 T N -4.137 110.429 114.554 0.020 0.000 3.228 396 T HA 0.331 4.680 4.350 -0.001 0.000 0.278 396 T C 1.029 175.754 174.700 0.042 0.000 1.014 396 T CA 0.167 62.290 62.100 0.038 0.000 0.904 396 T CB 1.194 70.098 68.868 0.059 0.000 1.110 396 T HN 0.290 nan 8.240 nan 0.000 0.541 397 G N 0.048 108.873 108.800 0.042 0.000 2.175 397 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.244 397 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.244 397 G C 0.518 175.454 174.900 0.060 0.000 0.982 397 G CA -0.205 44.934 45.100 0.065 0.000 0.641 397 G HN 1.034 nan 8.290 nan 0.000 0.527 398 G N -0.379 108.443 108.800 0.037 0.000 2.531 398 G HA2 0.809 4.769 3.960 -0.001 0.000 0.281 398 G HA3 0.809 4.769 3.960 -0.001 0.000 0.281 398 G C 0.162 175.076 174.900 0.024 0.000 1.382 398 G CA 0.215 45.331 45.100 0.028 0.000 1.045 398 G HN 1.528 nan 8.290 nan 0.000 0.533 399 A N -1.306 121.524 122.820 0.017 0.000 2.317 399 A HA 0.570 4.890 4.320 -0.001 0.000 0.327 399 A C 1.113 178.701 177.584 0.006 0.000 1.178 399 A CA -0.513 51.532 52.037 0.015 0.000 0.817 399 A CB 1.694 20.707 19.000 0.022 0.000 1.189 399 A HN 0.658 nan 8.150 nan 0.000 0.489 400 V N 1.336 121.252 119.914 0.003 0.000 2.287 400 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 400 V C 0.850 176.945 176.094 0.001 0.000 1.053 400 V CA 2.451 64.750 62.300 -0.002 0.000 1.027 400 V CB -0.271 31.549 31.823 -0.005 0.000 0.646 400 V HN 0.887 nan 8.190 nan 0.000 0.447 401 D N -1.567 118.837 120.400 0.006 0.000 2.438 401 D HA 0.241 4.881 4.640 -0.001 0.000 0.257 401 D C -1.926 174.384 176.300 0.018 0.000 1.148 401 D CA -2.069 51.936 54.000 0.008 0.000 0.902 401 D CB 1.933 42.739 40.800 0.011 0.000 1.062 401 D HN 0.052 nan 8.370 nan 0.000 0.518 402 P HA -0.197 nan 4.420 nan 0.000 0.213 402 P C 1.703 179.030 177.300 0.045 0.000 1.176 402 P CA 0.784 63.891 63.100 0.012 0.000 0.919 402 P CB 0.424 32.111 31.700 -0.021 0.000 0.791 403 V N -0.216 119.717 119.914 0.031 0.000 2.332 403 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 403 V C 2.447 178.619 176.094 0.130 0.000 1.055 403 V CA 2.345 64.693 62.300 0.081 0.000 1.038 403 V CB -1.787 30.060 31.823 0.039 0.000 0.651 403 V HN 0.126 nan 8.190 nan 0.000 0.450 404 A N -0.336 122.528 122.820 0.074 0.000 1.877 404 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 404 A C 2.394 180.017 177.584 0.064 0.000 1.186 404 A CA 2.563 54.635 52.037 0.059 0.000 0.620 404 A CB -1.005 18.015 19.000 0.033 0.000 0.822 404 A HN 0.513 nan 8.150 nan 0.000 0.443 405 T N -1.590 113.006 114.554 0.069 0.000 2.867 405 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 405 T C 1.762 176.517 174.700 0.091 0.000 1.057 405 T CA 1.539 63.677 62.100 0.063 0.000 1.136 405 T CB -0.399 68.502 68.868 0.056 0.000 0.874 405 T HN 0.587 nan 8.240 nan 0.000 0.466 406 Y N 2.358 122.655 120.300 -0.004 0.000 2.145 406 Y HA -0.100 4.450 4.550 -0.001 0.000 0.286 406 Y C 2.424 178.346 175.900 0.038 0.000 1.145 406 Y CA 1.186 59.285 58.100 -0.000 0.000 1.148 406 Y CB -0.186 38.261 38.460 -0.021 0.000 0.981 406 Y HN -0.006 nan 8.280 nan 0.000 0.507 407 R N -0.000 120.476 120.500 -0.040 0.000 2.075 407 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 407 R C 2.490 178.729 176.300 -0.102 0.000 1.126 407 R CA 1.092 57.116 56.100 -0.127 0.000 0.963 407 R CB -0.722 29.583 30.300 0.008 0.000 0.858 407 R HN 0.428 nan 8.270 nan 0.000 0.435 408 A N 1.287 124.083 122.820 -0.040 0.000 2.019 408 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 408 A C 2.171 179.734 177.584 -0.035 0.000 1.164 408 A CA 1.821 53.842 52.037 -0.027 0.000 0.644 408 A CB -0.419 18.578 19.000 -0.004 0.000 0.805 408 A HN 0.441 nan 8.150 nan 0.000 0.449 409 S N -1.669 114.001 115.700 -0.049 0.000 2.489 409 S HA 0.308 4.777 4.470 -0.001 0.000 0.228 409 S C 1.551 176.128 174.600 -0.037 0.000 0.995 409 S CA 1.136 59.323 58.200 -0.022 0.000 0.934 409 S CB -0.590 62.617 63.200 0.012 0.000 0.771 409 S HN 1.911 nan 8.310 nan 0.000 0.522 410 G N 0.514 109.252 108.800 -0.103 0.000 2.168 410 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.257 410 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.257 410 G C 0.262 175.104 174.900 -0.097 0.000 0.997 410 G CA 0.548 45.586 45.100 -0.102 0.000 0.708 410 G HN 0.622 nan 8.290 nan 0.000 0.520 411 Y N 0.994 121.138 120.300 -0.261 0.000 2.069 411 Y HA -0.265 4.284 4.550 -0.001 0.000 0.278 411 Y C 2.818 178.650 175.900 -0.114 0.000 1.175 411 Y CA 3.004 61.002 58.100 -0.170 0.000 1.134 411 Y CB -0.269 38.095 38.460 -0.159 0.000 0.965 411 Y HN 0.348 nan 8.280 nan 0.000 0.498 412 R N 0.929 121.365 120.500 -0.107 0.000 2.096 412 R HA -0.198 4.141 4.340 -0.001 0.000 0.240 412 R C 2.286 178.524 176.300 -0.103 0.000 1.139 412 R CA 2.017 58.094 56.100 -0.038 0.000 0.952 412 R CB -1.349 28.979 30.300 0.046 0.000 0.854 412 R HN 0.450 nan 8.270 nan 0.000 0.436 413 A N 0.908 123.669 122.820 -0.099 0.000 1.933 413 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 413 A C 2.288 179.809 177.584 -0.104 0.000 1.175 413 A CA 1.646 53.637 52.037 -0.078 0.000 0.628 413 A CB -0.699 18.265 19.000 -0.061 0.000 0.814 413 A HN 0.474 nan 8.150 nan 0.000 0.444 414 R N 0.331 120.740 120.500 -0.152 0.000 2.082 414 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 414 R C 2.025 178.211 176.300 -0.191 0.000 1.136 414 R CA 2.674 58.674 56.100 -0.166 0.000 0.935 414 R CB -0.797 29.383 30.300 -0.200 0.000 0.842 414 R HN 0.522 nan 8.270 nan 0.000 0.430 415 V N -1.310 118.417 119.914 -0.313 0.000 2.867 415 V HA 0.014 4.133 4.120 -0.001 0.000 0.260 415 V C 2.269 178.296 176.094 -0.111 0.000 1.099 415 V CA 1.571 63.731 62.300 -0.234 0.000 1.122 415 V CB -0.925 30.712 31.823 -0.310 0.000 0.708 415 V HN 0.432 nan 8.190 nan 0.000 0.490 416 A N 0.415 123.179 122.820 -0.093 0.000 2.014 416 A HA 0.364 4.684 4.320 -0.001 0.000 0.218 416 A C 2.349 179.913 177.584 -0.035 0.000 1.163 416 A CA 1.508 53.520 52.037 -0.042 0.000 0.652 416 A CB -0.573 18.410 19.000 -0.029 0.000 0.808 416 A HN 0.868 nan 8.150 nan 0.000 0.449 417 A N -0.220 122.571 122.820 -0.048 0.000 2.072 417 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 417 A C 1.744 179.311 177.584 -0.029 0.000 1.156 417 A CA 1.084 53.101 52.037 -0.034 0.000 0.701 417 A CB -0.185 18.793 19.000 -0.038 0.000 0.816 417 A HN 0.584 nan 8.150 nan 0.000 0.458 418 E N -0.428 119.748 120.200 -0.039 0.000 2.340 418 E HA 0.052 4.401 4.350 -0.001 0.000 0.194 418 E C 0.285 176.879 176.600 -0.011 0.000 0.996 418 E CA 0.116 56.501 56.400 -0.026 0.000 0.869 418 E CB 0.224 29.903 29.700 -0.036 0.000 0.835 418 E HN 0.459 nan 8.360 nan 0.000 0.493 419 R N 1.259 121.752 120.500 -0.012 0.000 2.732 419 R HA 0.351 4.691 4.340 -0.001 0.000 0.278 419 R C -2.450 173.855 176.300 0.008 0.000 0.976 419 R CA -2.033 54.070 56.100 0.005 0.000 0.963 419 R CB 0.618 30.925 30.300 0.011 0.000 1.150 419 R HN -0.123 nan 8.270 nan 0.000 0.478 420 P HA -0.008 nan 4.420 nan 0.000 0.272 420 P C -0.941 176.370 177.300 0.017 0.000 1.248 420 P CA 0.009 63.118 63.100 0.016 0.000 0.799 420 P CB 0.490 32.201 31.700 0.019 0.000 0.997 421 A N 0.000 122.831 122.820 0.018 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 421 A CA 0.000 52.050 52.037 0.021 0.000 0.836 421 A CB 0.000 19.012 19.000 0.019 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486