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 1fj9_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLWG DATA SEQUENCE IAGSXXXXXX XXKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.068 53.050 0.029 0.000 0.885 9 N CB 0.000 38.505 38.487 0.029 0.000 1.341 10 I N 2.356 122.951 120.570 0.041 0.000 2.474 10 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 10 I C -0.438 175.726 176.117 0.078 0.000 1.048 10 I CA -0.418 60.913 61.300 0.051 0.000 1.383 10 I CB 0.998 39.025 38.000 0.045 0.000 1.412 10 I HN 0.055 nan 8.210 nan 0.000 0.531 11 V N 6.480 126.457 119.914 0.104 0.000 2.370 11 V HA 0.297 4.416 4.120 -0.000 0.000 0.283 11 V C 0.380 176.606 176.094 0.221 0.000 1.023 11 V CA -0.570 61.830 62.300 0.166 0.000 0.857 11 V CB 1.351 33.303 31.823 0.215 0.000 0.985 11 V HN 0.860 nan 8.190 nan 0.000 0.443 12 T N 2.179 116.855 114.554 0.203 0.000 2.899 12 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 12 T C 1.183 176.023 174.700 0.233 0.000 1.004 12 T CA -0.535 61.688 62.100 0.205 0.000 1.043 12 T CB 1.417 70.360 68.868 0.124 0.000 1.013 12 T HN 0.406 nan 8.240 nan 0.000 0.518 13 L N 0.836 122.128 121.223 0.116 0.000 2.083 13 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 13 L C 2.686 179.531 176.870 -0.043 0.000 1.083 13 L CA 1.697 56.385 54.840 -0.253 0.000 0.752 13 L CB -0.876 40.842 42.059 -0.568 0.000 0.899 13 L HN 0.923 nan 8.230 nan 0.000 0.433 14 T N -0.699 113.865 114.554 0.016 0.000 2.684 14 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 14 T C 1.895 176.625 174.700 0.050 0.000 1.036 14 T CA 1.911 64.023 62.100 0.020 0.000 1.148 14 T CB -0.268 68.614 68.868 0.025 0.000 0.863 14 T HN 0.349 nan 8.240 nan 0.000 0.436 15 R N -0.236 120.318 120.500 0.089 0.000 2.092 15 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 15 R C 2.230 178.599 176.300 0.115 0.000 1.119 15 R CA 1.167 57.320 56.100 0.088 0.000 0.970 15 R CB -0.448 29.912 30.300 0.100 0.000 0.864 15 R HN 0.415 nan 8.270 nan 0.000 0.440 16 F N 0.527 120.504 119.950 0.046 0.000 2.102 16 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 16 F C 1.886 177.695 175.800 0.015 0.000 1.105 16 F CA 1.493 59.538 58.000 0.075 0.000 1.239 16 F CB -0.435 38.686 39.000 0.202 0.000 0.991 16 F HN -0.190 nan 8.300 nan 0.000 0.474 17 V N 0.525 120.546 119.914 0.177 0.000 2.287 17 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 17 V C 2.540 178.593 176.094 -0.069 0.000 1.053 17 V CA 2.039 64.361 62.300 0.037 0.000 1.027 17 V CB -0.603 31.222 31.823 0.004 0.000 0.646 17 V HN 0.385 nan 8.190 nan 0.000 0.447 18 M N -0.805 118.767 119.600 -0.045 0.000 2.108 18 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 18 M C 2.251 178.501 176.300 -0.084 0.000 1.066 18 M CA 1.722 56.990 55.300 -0.053 0.000 1.107 18 M CB -1.075 31.508 32.600 -0.028 0.000 1.356 18 M HN 0.346 nan 8.290 nan 0.000 0.406 19 E N -0.074 120.054 120.200 -0.120 0.000 2.106 19 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 19 E C 1.899 178.382 176.600 -0.195 0.000 0.984 19 E CA 0.842 57.155 56.400 -0.146 0.000 0.806 19 E CB -0.227 29.379 29.700 -0.157 0.000 0.750 19 E HN 0.436 nan 8.360 nan 0.000 0.458 20 E N -0.139 119.883 120.200 -0.296 0.000 2.208 20 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 20 E C 2.001 178.525 176.600 -0.128 0.000 0.988 20 E CA 0.833 57.078 56.400 -0.259 0.000 0.828 20 E CB -0.279 29.221 29.700 -0.334 0.000 0.763 20 E HN 0.322 nan 8.360 nan 0.000 0.478 21 G N 0.850 109.587 108.800 -0.104 0.000 2.394 21 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 21 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 21 G C 1.733 176.607 174.900 -0.044 0.000 1.165 21 G CA 0.089 45.154 45.100 -0.058 0.000 0.784 21 G HN 0.139 nan 8.290 nan 0.000 0.535 22 R N 0.088 120.557 120.500 -0.052 0.000 2.090 22 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 22 R C 2.460 178.739 176.300 -0.035 0.000 1.110 22 R CA 0.932 57.009 56.100 -0.037 0.000 0.973 22 R CB -0.226 30.051 30.300 -0.037 0.000 0.869 22 R HN 0.256 nan 8.270 nan 0.000 0.440 23 K N 0.510 120.880 120.400 -0.051 0.000 2.209 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 23 K C 1.289 177.874 176.600 -0.027 0.000 1.048 23 K CA 1.370 57.631 56.287 -0.043 0.000 0.940 23 K CB 0.103 32.565 32.500 -0.063 0.000 0.729 23 K HN 0.112 nan 8.250 nan 0.000 0.451 24 A N 0.522 123.327 122.820 -0.024 0.000 2.387 24 A HA 0.166 4.486 4.320 -0.000 0.000 0.234 24 A C -0.048 177.537 177.584 0.002 0.000 1.253 24 A CA -0.282 51.751 52.037 -0.006 0.000 0.894 24 A CB 0.005 19.006 19.000 0.000 0.000 0.963 24 A HN 0.356 nan 8.150 nan 0.000 0.508 25 R N -0.535 119.962 120.500 -0.004 0.000 3.387 25 R HA -0.188 4.152 4.340 -0.000 0.000 0.254 25 R C 0.698 177.005 176.300 0.011 0.000 1.006 25 R CA 0.373 56.474 56.100 0.002 0.000 0.677 25 R CB -2.136 28.166 30.300 0.004 0.000 1.063 25 R HN 0.635 nan 8.270 nan 0.000 0.453 26 G N -0.080 108.727 108.800 0.013 0.000 2.527 26 G HA2 0.154 4.114 3.960 -0.000 0.000 0.248 26 G HA3 0.154 4.114 3.960 -0.000 0.000 0.248 26 G C 1.256 176.173 174.900 0.027 0.000 1.231 26 G CA 0.097 45.215 45.100 0.030 0.000 0.838 26 G HN 0.313 nan 8.290 nan 0.000 0.570 27 T N -1.602 112.977 114.554 0.042 0.000 3.025 27 T HA 0.189 4.538 4.350 -0.000 0.000 0.270 27 T C 1.859 176.577 174.700 0.030 0.000 1.126 27 T CA 1.167 63.288 62.100 0.035 0.000 1.105 27 T CB -0.128 68.766 68.868 0.044 0.000 0.884 27 T HN 2.102 nan 8.240 nan 0.000 0.522 28 G N 0.728 109.546 108.800 0.031 0.000 2.179 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 28 G C 0.560 175.474 174.900 0.024 0.000 0.990 28 G CA 0.567 45.676 45.100 0.014 0.000 0.646 28 G HN 0.596 nan 8.290 nan 0.000 0.517 29 E N -0.272 119.969 120.200 0.068 0.000 2.046 29 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 29 E C 2.413 179.046 176.600 0.055 0.000 0.982 29 E CA 1.212 57.675 56.400 0.105 0.000 0.800 29 E CB -0.152 29.666 29.700 0.197 0.000 0.756 29 E HN 0.593 nan 8.360 nan 0.000 0.449 30 M N 0.230 119.839 119.600 0.015 0.000 2.175 30 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 30 M C 2.059 178.257 176.300 -0.171 0.000 1.063 30 M CA 1.595 56.746 55.300 -0.248 0.000 1.119 30 M CB -0.035 32.381 32.600 -0.308 0.000 1.377 30 M HN 0.072 nan 8.290 nan 0.000 0.415 31 T N 0.249 114.750 114.554 -0.088 0.000 2.684 31 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 31 T C 1.606 176.256 174.700 -0.083 0.000 1.036 31 T CA 1.960 64.013 62.100 -0.078 0.000 1.148 31 T CB -0.269 68.569 68.868 -0.050 0.000 0.863 31 T HN 0.456 nan 8.240 nan 0.000 0.436 32 Q N 0.356 120.118 119.800 -0.063 0.000 2.084 32 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 32 Q C 2.116 178.066 176.000 -0.083 0.000 0.978 32 Q CA 1.098 56.865 55.803 -0.059 0.000 0.844 32 Q CB -0.626 28.092 28.738 -0.033 0.000 0.898 32 Q HN 0.415 nan 8.270 nan 0.000 0.426 33 L N -0.228 120.933 121.223 -0.104 0.000 2.013 33 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 33 L C 1.889 178.641 176.870 -0.198 0.000 1.073 33 L CA 1.821 56.574 54.840 -0.145 0.000 0.753 33 L CB -0.581 41.349 42.059 -0.215 0.000 0.890 33 L HN 0.373 nan 8.230 nan 0.000 0.432 34 L N -0.568 120.530 121.223 -0.208 0.000 2.141 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 34 L C 2.201 178.947 176.870 -0.206 0.000 1.094 34 L CA 0.808 55.508 54.840 -0.234 0.000 0.763 34 L CB -0.691 41.255 42.059 -0.187 0.000 0.908 34 L HN 0.381 nan 8.230 nan 0.000 0.437 35 N N -0.542 118.072 118.700 -0.145 0.000 2.216 35 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 35 N C 2.042 177.488 175.510 -0.106 0.000 1.017 35 N CA 1.275 54.260 53.050 -0.108 0.000 0.861 35 N CB -0.142 38.300 38.487 -0.074 0.000 0.986 35 N HN 0.147 nan 8.380 nan 0.000 0.428 36 S N 1.416 117.046 115.700 -0.117 0.000 2.355 36 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 36 S C 1.882 176.391 174.600 -0.152 0.000 1.031 36 S CA 0.339 58.474 58.200 -0.108 0.000 0.993 36 S CB -0.262 62.881 63.200 -0.095 0.000 0.859 36 S HN 0.224 nan 8.310 nan 0.000 0.453 37 L N 1.639 122.721 121.223 -0.234 0.000 1.990 37 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 37 L C 2.702 179.415 176.870 -0.261 0.000 1.072 37 L CA 1.947 56.584 54.840 -0.340 0.000 0.755 37 L CB -1.386 40.339 42.059 -0.557 0.000 0.889 37 L HN 0.543 nan 8.230 nan 0.000 0.432 38 C N -0.561 118.602 119.300 -0.230 0.000 2.413 38 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 38 C C 2.793 177.827 174.990 0.074 0.000 1.265 38 C CA 1.658 60.603 59.018 -0.122 0.000 1.752 38 C CB -0.924 26.744 27.740 -0.120 0.000 1.998 38 C HN 0.599 nan 8.230 nan 0.000 0.489 39 T N 0.656 115.214 114.554 0.005 0.000 2.857 39 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 39 T C 2.168 176.875 174.700 0.012 0.000 1.048 39 T CA 1.552 63.664 62.100 0.020 0.000 1.139 39 T CB -0.463 68.395 68.868 -0.017 0.000 0.874 39 T HN 0.723 nan 8.240 nan 0.000 0.455 40 A N 0.959 123.760 122.820 -0.032 0.000 1.902 40 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 40 A C 2.530 180.128 177.584 0.023 0.000 1.181 40 A CA 1.253 53.268 52.037 -0.038 0.000 0.623 40 A CB -1.011 17.924 19.000 -0.107 0.000 0.818 40 A HN 0.347 nan 8.150 nan 0.000 0.443 41 V N 0.192 120.145 119.914 0.065 0.000 2.407 41 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 41 V C 2.401 178.659 176.094 0.273 0.000 1.055 41 V CA 2.342 64.766 62.300 0.206 0.000 1.049 41 V CB -0.621 31.314 31.823 0.186 0.000 0.662 41 V HN 0.553 nan 8.190 nan 0.000 0.455 42 K N 0.028 120.560 120.400 0.219 0.000 2.155 42 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 42 K C 2.213 178.829 176.600 0.026 0.000 1.052 42 K CA 1.211 57.564 56.287 0.110 0.000 0.948 42 K CB -0.257 32.254 32.500 0.018 0.000 0.728 42 K HN 0.477 nan 8.250 nan 0.000 0.448 43 A N 1.144 123.974 122.820 0.018 0.000 1.968 43 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 43 A C 1.998 179.553 177.584 -0.048 0.000 1.169 43 A CA 0.902 52.927 52.037 -0.020 0.000 0.638 43 A CB -0.334 18.655 19.000 -0.019 0.000 0.812 43 A HN 0.126 nan 8.150 nan 0.000 0.446 44 I N -1.275 119.266 120.570 -0.048 0.000 2.333 44 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 44 I C 2.765 178.676 176.117 -0.344 0.000 1.106 44 I CA 1.201 62.415 61.300 -0.145 0.000 1.411 44 I CB -0.276 37.683 38.000 -0.068 0.000 1.082 44 I HN 0.364 nan 8.210 nan 0.000 0.420 45 S N 0.366 115.882 115.700 -0.307 0.000 2.365 45 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 45 S C 2.093 176.576 174.600 -0.194 0.000 1.039 45 S CA 2.457 60.458 58.200 -0.333 0.000 1.033 45 S CB -0.320 62.914 63.200 0.057 0.000 0.887 45 S HN 0.415 nan 8.310 nan 0.000 0.447 46 T N 1.652 116.139 114.554 -0.112 0.000 2.788 46 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 46 T C 1.991 176.642 174.700 -0.081 0.000 1.044 46 T CA 1.254 63.308 62.100 -0.077 0.000 1.139 46 T CB -0.547 68.288 68.868 -0.054 0.000 0.867 46 T HN 0.516 nan 8.240 nan 0.000 0.454 47 A N 0.750 123.508 122.820 -0.103 0.000 1.930 47 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 47 A C 2.525 180.053 177.584 -0.095 0.000 1.175 47 A CA 1.029 53.017 52.037 -0.082 0.000 0.627 47 A CB -0.768 18.185 19.000 -0.079 0.000 0.815 47 A HN 0.365 nan 8.150 nan 0.000 0.443 48 V N -0.184 119.626 119.914 -0.173 0.000 2.358 48 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 48 V C 2.401 178.447 176.094 -0.079 0.000 1.047 48 V CA 2.017 64.221 62.300 -0.161 0.000 1.035 48 V CB -0.758 30.868 31.823 -0.328 0.000 0.658 48 V HN 0.423 nan 8.190 nan 0.000 0.452 49 R N 0.150 120.606 120.500 -0.074 0.000 2.339 49 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 49 R C 0.774 177.065 176.300 -0.015 0.000 1.018 49 R CA 0.105 56.186 56.100 -0.031 0.000 1.036 49 R CB -0.367 29.918 30.300 -0.025 0.000 0.899 49 R HN 0.250 nan 8.270 nan 0.000 0.473 50 K N -1.824 118.568 120.400 -0.013 0.000 3.291 50 K HA -0.165 4.155 4.320 -0.000 0.000 0.290 50 K C -0.521 176.089 176.600 0.017 0.000 1.235 50 K CA 0.936 57.230 56.287 0.013 0.000 0.848 50 K CB -2.518 29.996 32.500 0.024 0.000 1.295 50 K HN 0.347 nan 8.250 nan 0.000 0.497 51 A N 0.222 123.044 122.820 0.002 0.000 2.520 51 A HA 0.462 4.782 4.320 -0.000 0.000 0.245 51 A C 1.555 179.155 177.584 0.026 0.000 1.072 51 A CA 1.170 53.211 52.037 0.007 0.000 0.761 51 A CB 0.052 19.047 19.000 -0.008 0.000 1.004 51 A HN 1.226 nan 8.150 nan 0.000 0.499 52 G N 1.704 110.530 108.800 0.045 0.000 2.143 52 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.248 52 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.248 52 G C 0.676 175.647 174.900 0.120 0.000 0.991 52 G CA 0.559 45.706 45.100 0.078 0.000 0.689 52 G HN 1.196 nan 8.290 nan 0.000 0.522 53 I N 0.878 121.516 120.570 0.113 0.000 2.546 53 I HA 0.265 4.435 4.170 -0.000 0.000 0.255 53 I C 2.720 178.993 176.117 0.261 0.000 1.163 53 I CA 2.127 63.536 61.300 0.182 0.000 1.457 53 I CB -0.336 37.752 38.000 0.148 0.000 1.092 53 I HN 0.441 nan 8.210 nan 0.000 0.434 54 A N -0.673 122.241 122.820 0.157 0.000 1.933 54 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 54 A C 2.351 180.039 177.584 0.172 0.000 1.175 54 A CA 1.751 53.865 52.037 0.129 0.000 0.628 54 A CB -1.027 17.999 19.000 0.043 0.000 0.814 54 A HN 0.577 nan 8.150 nan 0.000 0.444 55 H N -0.936 118.201 119.070 0.111 0.000 2.462 55 H HA -0.052 4.504 4.556 -0.000 0.000 0.292 55 H C 1.972 177.355 175.328 0.091 0.000 1.049 55 H CA 1.635 57.733 56.048 0.084 0.000 1.334 55 H CB -0.061 29.730 29.762 0.048 0.000 1.404 55 H HN 0.417 nan 8.280 nan 0.000 0.544 56 L N 0.051 121.428 121.223 0.258 0.000 2.046 56 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 56 L C 0.879 177.765 176.870 0.027 0.000 1.077 56 L CA 1.440 56.355 54.840 0.124 0.000 0.747 56 L CB -0.588 41.540 42.059 0.115 0.000 0.896 56 L HN 0.124 nan 8.230 nan 0.000 0.432 57 W N 1.343 122.657 121.300 0.022 0.000 3.043 57 W HA 0.462 5.122 4.660 -0.000 0.000 0.435 57 W C 1.366 177.875 176.519 -0.017 0.000 0.851 57 W CA -0.035 57.311 57.345 0.002 0.000 2.031 57 W CB -1.134 28.324 29.460 -0.004 0.000 0.919 57 W HN 0.339 nan 8.180 nan 0.000 0.796 58 G N 1.787 110.647 108.800 0.099 0.000 2.369 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.286 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.286 58 G C 0.785 175.672 174.900 -0.021 0.000 0.938 58 G CA 0.278 45.398 45.100 0.032 0.000 1.271 58 G HN 0.418 nan 8.290 nan 0.000 0.488 59 I N 0.207 120.700 120.570 -0.129 0.000 2.676 59 I HA 0.305 4.475 4.170 -0.000 0.000 0.259 59 I C 2.203 178.192 176.117 -0.214 0.000 1.194 59 I CA 1.815 63.013 61.300 -0.171 0.000 1.473 59 I CB 0.161 38.026 38.000 -0.225 0.000 1.096 59 I HN 0.587 nan 8.210 nan 0.000 0.443 60 A N -0.645 122.004 122.820 -0.286 0.000 2.594 60 A HA 0.720 5.040 4.320 -0.000 0.000 0.287 60 A C 1.017 178.572 177.584 -0.048 0.000 1.227 60 A CA 0.256 52.202 52.037 -0.153 0.000 0.952 60 A CB -0.778 18.139 19.000 -0.138 0.000 1.161 60 A HN 0.609 nan 8.150 nan 0.000 0.524 61 G N -0.454 108.324 108.800 -0.038 0.000 2.594 61 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 61 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 61 G C 0.181 175.084 174.900 0.006 0.000 1.163 61 G CA -0.106 44.991 45.100 -0.006 0.000 1.074 61 G HN 0.834 nan 8.290 nan 0.000 0.589 72 K N 1.978 122.376 120.400 -0.003 0.000 2.326 72 K HA 0.289 4.609 4.320 -0.000 0.000 0.275 72 K C 1.132 177.736 176.600 0.008 0.000 1.018 72 K CA 0.187 56.476 56.287 0.004 0.000 0.962 72 K CB 0.367 32.871 32.500 0.006 0.000 0.953 72 K HN 0.210 nan 8.250 nan 0.000 0.475 73 L N 2.343 123.573 121.223 0.011 0.000 2.081 73 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 73 L C 1.388 178.269 176.870 0.019 0.000 1.080 73 L CA 2.083 56.927 54.840 0.008 0.000 0.754 73 L CB -0.690 41.373 42.059 0.007 0.000 0.893 73 L HN 0.844 nan 8.230 nan 0.000 0.433 74 D N -0.653 119.763 120.400 0.026 0.000 2.097 74 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 74 D C 1.939 178.259 176.300 0.033 0.000 0.989 74 D CA 1.232 55.252 54.000 0.033 0.000 0.827 74 D CB -0.566 40.250 40.800 0.026 0.000 0.966 74 D HN 0.111 nan 8.370 nan 0.000 0.456 75 V N 0.200 120.127 119.914 0.022 0.000 2.379 75 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 75 V C 2.349 178.458 176.094 0.025 0.000 1.044 75 V CA 1.158 63.471 62.300 0.021 0.000 1.036 75 V CB -0.602 31.227 31.823 0.011 0.000 0.664 75 V HN 0.183 nan 8.190 nan 0.000 0.453 76 L N 0.363 121.596 121.223 0.016 0.000 2.017 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 76 L C 2.504 179.384 176.870 0.017 0.000 1.073 76 L CA 2.238 57.083 54.840 0.009 0.000 0.745 76 L CB -0.736 41.321 42.059 -0.003 0.000 0.894 76 L HN 0.264 nan 8.230 nan 0.000 0.432 77 S N -0.027 115.689 115.700 0.026 0.000 2.359 77 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 77 S C 1.831 176.474 174.600 0.073 0.000 1.035 77 S CA 1.601 59.827 58.200 0.043 0.000 1.018 77 S CB -0.732 62.509 63.200 0.069 0.000 0.876 77 S HN 0.635 nan 8.310 nan 0.000 0.448 78 N N 1.508 120.267 118.700 0.100 0.000 2.084 78 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 78 N C 1.203 176.781 175.510 0.114 0.000 1.030 78 N CA 1.625 54.771 53.050 0.159 0.000 0.849 78 N CB -0.308 38.252 38.487 0.121 0.000 1.012 78 N HN 0.204 nan 8.380 nan 0.000 0.423 79 D N 0.218 120.655 120.400 0.062 0.000 2.104 79 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 79 D C 2.082 178.392 176.300 0.017 0.000 0.994 79 D CA 0.730 54.753 54.000 0.039 0.000 0.830 79 D CB -0.462 40.350 40.800 0.021 0.000 0.959 79 D HN 0.305 nan 8.370 nan 0.000 0.452 80 L N 0.528 121.753 121.223 0.003 0.000 2.013 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 80 L C 2.604 179.437 176.870 -0.061 0.000 1.073 80 L CA 0.881 55.708 54.840 -0.022 0.000 0.753 80 L CB -0.333 41.713 42.059 -0.022 0.000 0.890 80 L HN -0.037 nan 8.230 nan 0.000 0.432 81 V N -0.242 119.617 119.914 -0.093 0.000 2.343 81 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 81 V C 2.387 178.344 176.094 -0.228 0.000 1.051 81 V CA 1.397 63.537 62.300 -0.267 0.000 1.036 81 V CB -0.411 31.094 31.823 -0.530 0.000 0.654 81 V HN 0.270 nan 8.190 nan 0.000 0.451 82 I N 0.659 121.199 120.570 -0.050 0.000 2.099 82 I HA -0.214 3.956 4.170 -0.000 0.000 0.239 82 I C 2.394 178.509 176.117 -0.003 0.000 1.066 82 I CA 1.716 63.038 61.300 0.035 0.000 1.324 82 I CB -1.637 36.423 38.000 0.100 0.000 1.037 82 I HN 0.407 nan 8.210 nan 0.000 0.401 83 N N 0.895 119.593 118.700 -0.004 0.000 2.069 83 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 83 N C 2.040 177.545 175.510 -0.008 0.000 1.031 83 N CA 1.278 54.328 53.050 -0.001 0.000 0.852 83 N CB -0.338 38.150 38.487 0.002 0.000 1.018 83 N HN 0.181 nan 8.380 nan 0.000 0.423 84 V N 2.185 122.078 119.914 -0.036 0.000 2.332 84 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 84 V C 2.475 178.544 176.094 -0.043 0.000 1.055 84 V CA 1.281 63.556 62.300 -0.043 0.000 1.038 84 V CB -0.512 31.265 31.823 -0.077 0.000 0.651 84 V HN 0.239 nan 8.190 nan 0.000 0.450 85 L N -0.760 120.417 121.223 -0.077 0.000 2.093 85 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 85 L C 2.589 179.462 176.870 0.005 0.000 1.085 85 L CA 1.540 56.343 54.840 -0.062 0.000 0.755 85 L CB -0.529 41.466 42.059 -0.107 0.000 0.904 85 L HN 0.282 nan 8.230 nan 0.000 0.435 86 K N -0.408 119.997 120.400 0.009 0.000 2.057 86 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 86 K C 2.071 178.706 176.600 0.058 0.000 1.050 86 K CA 1.410 57.700 56.287 0.005 0.000 0.935 86 K CB -0.093 32.401 32.500 -0.011 0.000 0.715 86 K HN 0.136 nan 8.250 nan 0.000 0.439 87 S N 0.867 116.642 115.700 0.127 0.000 2.555 87 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 87 S C 1.769 176.599 174.600 0.383 0.000 0.978 87 S CA 1.054 59.429 58.200 0.291 0.000 0.934 87 S CB -0.078 63.214 63.200 0.153 0.000 0.766 87 S HN 0.381 nan 8.310 nan 0.000 0.533 88 S N 0.559 116.413 115.700 0.257 0.000 2.496 88 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 88 S C 0.604 175.418 174.600 0.357 0.000 0.996 88 S CA -0.131 58.184 58.200 0.191 0.000 0.927 88 S CB -0.742 62.500 63.200 0.069 0.000 0.774 88 S HN 0.311 nan 8.310 nan 0.000 0.524 89 F N 0.294 120.247 119.950 0.006 0.000 3.084 89 F HA -0.260 4.267 4.527 -0.000 0.000 0.286 89 F C 1.249 177.074 175.800 0.041 0.000 0.855 89 F CA 0.099 58.110 58.000 0.019 0.000 1.091 89 F CB -1.824 37.184 39.000 0.012 0.000 1.177 89 F HN 0.452 nan 8.300 nan 0.000 0.542 90 A N -1.530 121.411 122.820 0.203 0.000 2.456 90 A HA 0.457 4.777 4.320 -0.000 0.000 0.237 90 A C 1.010 178.729 177.584 0.225 0.000 1.217 90 A CA 0.794 52.956 52.037 0.208 0.000 0.962 90 A CB 0.257 19.353 19.000 0.159 0.000 1.079 90 A HN 0.416 nan 8.150 nan 0.000 0.536 91 T N -3.793 110.844 114.554 0.138 0.000 2.924 91 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 91 T C 0.627 175.365 174.700 0.063 0.000 1.045 91 T CA -0.055 62.121 62.100 0.127 0.000 1.015 91 T CB 1.417 70.350 68.868 0.109 0.000 1.103 91 T HN 0.684 nan 8.240 nan 0.000 0.496 92 C N 0.362 119.697 119.300 0.060 0.000 3.294 92 C HA 0.658 5.118 4.460 -0.000 0.000 0.441 92 C C -0.019 174.990 174.990 0.032 0.000 1.364 92 C CA -0.363 58.669 59.018 0.023 0.000 2.059 92 C CB -0.598 27.145 27.740 0.005 0.000 2.925 92 C HN 0.659 nan 8.230 nan 0.000 0.633 93 V N 2.440 122.390 119.914 0.061 0.000 2.623 93 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 93 V C -0.863 175.296 176.094 0.109 0.000 1.054 93 V CA -0.160 62.178 62.300 0.065 0.000 0.882 93 V CB 1.740 33.590 31.823 0.046 0.000 1.002 93 V HN 0.402 nan 8.190 nan 0.000 0.424 94 L N 4.845 126.136 121.223 0.114 0.000 2.346 94 L HA 0.764 5.104 4.340 -0.000 0.000 0.276 94 L C -0.845 176.092 176.870 0.111 0.000 1.006 94 L CA -0.933 54.017 54.840 0.184 0.000 0.817 94 L CB 2.267 44.472 42.059 0.243 0.000 1.272 94 L HN 0.344 nan 8.230 nan 0.000 0.421 95 V N 1.733 121.694 119.914 0.080 0.000 2.409 95 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 95 V C -0.222 175.623 176.094 -0.414 0.000 1.017 95 V CA -0.284 61.972 62.300 -0.073 0.000 0.841 95 V CB 1.772 33.601 31.823 0.009 0.000 1.003 95 V HN 0.815 nan 8.190 nan 0.000 0.426 96 S N 2.694 118.070 115.700 -0.540 0.000 2.537 96 S HA 0.380 4.850 4.470 -0.000 0.000 0.301 96 S C 0.834 175.066 174.600 -0.612 0.000 1.092 96 S CA -0.490 57.116 58.200 -0.990 0.000 1.048 96 S CB 1.969 64.707 63.200 -0.770 0.000 1.053 96 S HN 0.875 nan 8.310 nan 0.000 0.501 97 E N 1.303 120.964 120.200 -0.899 0.000 2.338 97 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 97 E C 0.474 176.914 176.600 -0.267 0.000 1.007 97 E CA 0.782 56.761 56.400 -0.702 0.000 0.849 97 E CB 0.150 29.366 29.700 -0.807 0.000 0.774 97 E HN 0.604 nan 8.360 nan 0.000 0.506 98 E N 0.741 120.804 120.200 -0.229 0.000 2.479 98 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 98 E C -0.643 175.914 176.600 -0.073 0.000 1.049 98 E CA 0.344 56.675 56.400 -0.116 0.000 0.870 98 E CB 0.299 29.959 29.700 -0.066 0.000 0.944 98 E HN 0.212 nan 8.360 nan 0.000 0.492 99 D N 0.186 120.557 120.400 -0.047 0.000 2.502 99 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 99 D C 0.769 177.132 176.300 0.104 0.000 1.092 99 D CA -0.386 53.620 54.000 0.010 0.000 0.839 99 D CB 2.066 42.871 40.800 0.009 0.000 1.264 99 D HN -0.257 nan 8.370 nan 0.000 0.511 100 K N 1.585 122.021 120.400 0.061 0.000 2.103 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 100 K C -0.316 176.444 176.600 0.267 0.000 1.048 100 K CA 1.140 57.502 56.287 0.125 0.000 0.930 100 K CB 0.101 32.622 32.500 0.034 0.000 0.716 100 K HN 0.390 nan 8.250 nan 0.000 0.444 101 N N -1.033 117.749 118.700 0.136 0.000 2.328 101 N HA 0.336 5.076 4.740 -0.000 0.000 0.299 101 N C -1.525 174.008 175.510 0.038 0.000 1.179 101 N CA -0.542 52.555 53.050 0.078 0.000 0.793 101 N CB 1.810 40.324 38.487 0.045 0.000 1.366 101 N HN 0.135 nan 8.380 nan 0.000 0.493 102 A N 1.070 123.892 122.820 0.004 0.000 2.531 102 A HA 0.191 4.511 4.320 -0.000 0.000 0.236 102 A C -0.097 177.496 177.584 0.016 0.000 1.062 102 A CA 0.039 52.075 52.037 -0.002 0.000 0.760 102 A CB -0.191 18.802 19.000 -0.011 0.000 0.995 102 A HN 0.537 nan 8.150 nan 0.000 0.501 103 I N 2.786 123.374 120.570 0.029 0.000 2.371 103 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 103 I C -0.370 175.766 176.117 0.032 0.000 1.028 103 I CA -0.374 60.948 61.300 0.037 0.000 1.345 103 I CB 0.629 38.667 38.000 0.063 0.000 1.407 103 I HN 0.328 nan 8.210 nan 0.000 0.501 104 I N 7.411 127.991 120.570 0.017 0.000 2.306 104 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 104 I C 0.363 176.479 176.117 -0.001 0.000 1.036 104 I CA -0.405 60.899 61.300 0.008 0.000 1.221 104 I CB 1.022 39.022 38.000 -0.000 0.000 1.385 104 I HN 0.162 nan 8.210 nan 0.000 0.472 105 V N 6.349 126.261 119.914 -0.004 0.000 2.788 105 V HA -0.053 4.067 4.120 -0.000 0.000 0.307 105 V C 0.638 176.702 176.094 -0.050 0.000 1.069 105 V CA -0.489 61.794 62.300 -0.028 0.000 1.173 105 V CB -0.099 31.703 31.823 -0.034 0.000 0.925 105 V HN 0.632 nan 8.190 nan 0.000 0.492 106 E N 6.449 126.607 120.200 -0.070 0.000 2.465 106 E HA 0.039 4.389 4.350 -0.000 0.000 0.260 106 E C -1.663 174.879 176.600 -0.097 0.000 0.980 106 E CA -0.879 55.475 56.400 -0.077 0.000 0.927 106 E CB -0.035 29.613 29.700 -0.087 0.000 0.934 106 E HN 0.428 nan 8.360 nan 0.000 0.459 107 P HA -0.315 nan 4.420 nan 0.000 0.219 107 P C 1.062 178.311 177.300 -0.085 0.000 1.158 107 P CA 1.619 64.681 63.100 -0.062 0.000 0.895 107 P CB 0.107 31.783 31.700 -0.040 0.000 0.792 108 E N 0.297 120.437 120.200 -0.101 0.000 2.409 108 E HA -0.170 4.179 4.350 -0.000 0.000 0.198 108 E C 0.775 177.210 176.600 -0.275 0.000 1.024 108 E CA 1.204 57.535 56.400 -0.116 0.000 0.861 108 E CB -0.469 29.184 29.700 -0.079 0.000 0.788 108 E HN 0.316 nan 8.360 nan 0.000 0.521 109 K N 0.746 120.913 120.400 -0.388 0.000 2.506 109 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 109 K C -0.008 176.364 176.600 -0.380 0.000 1.045 109 K CA -0.322 55.511 56.287 -0.756 0.000 1.074 109 K CB 0.940 32.950 32.500 -0.817 0.000 0.842 109 K HN -0.074 nan 8.250 nan 0.000 0.514 110 R N 0.718 121.110 120.500 -0.180 0.000 2.441 110 R HA 0.280 4.620 4.340 -0.000 0.000 0.284 110 R C 0.442 176.741 176.300 -0.003 0.000 1.070 110 R CA -0.177 55.880 56.100 -0.072 0.000 1.047 110 R CB 1.158 31.429 30.300 -0.048 0.000 1.016 110 R HN 0.130 nan 8.270 nan 0.000 0.477 111 G N 0.327 109.147 108.800 0.032 0.000 3.013 111 G HA2 0.214 4.174 3.960 -0.000 0.000 0.278 111 G HA3 0.214 4.174 3.960 -0.000 0.000 0.278 111 G C -0.040 174.867 174.900 0.013 0.000 1.353 111 G CA -0.710 44.434 45.100 0.074 0.000 1.043 111 G HN 0.638 nan 8.290 nan 0.000 0.523 112 K N -1.402 118.957 120.400 -0.069 0.000 2.444 112 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 112 K C -0.625 175.757 176.600 -0.364 0.000 1.024 112 K CA 0.159 56.297 56.287 -0.248 0.000 1.077 112 K CB -0.021 32.252 32.500 -0.379 0.000 0.833 112 K HN 0.343 nan 8.250 nan 0.000 0.517 113 Y N 0.950 121.275 120.300 0.043 0.000 2.320 113 Y HA 0.337 4.887 4.550 -0.000 0.000 0.324 113 Y C 0.020 175.965 175.900 0.076 0.000 1.190 113 Y CA -1.163 56.972 58.100 0.059 0.000 1.215 113 Y CB 1.650 40.138 38.460 0.047 0.000 1.221 113 Y HN -0.301 nan 8.280 nan 0.000 0.486 114 V N 3.846 123.932 119.914 0.288 0.000 2.448 114 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 114 V C -0.695 175.579 176.094 0.300 0.000 1.025 114 V CA -0.863 61.584 62.300 0.246 0.000 0.859 114 V CB 1.446 33.397 31.823 0.214 0.000 0.988 114 V HN 0.509 nan 8.190 nan 0.000 0.431 115 V N 3.509 123.583 119.914 0.267 0.000 2.540 115 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 115 V C -0.323 175.992 176.094 0.369 0.000 1.035 115 V CA -0.465 62.011 62.300 0.295 0.000 0.873 115 V CB 1.857 33.822 31.823 0.237 0.000 0.992 115 V HN 0.968 nan 8.190 nan 0.000 0.428 116 C N 5.894 125.422 119.300 0.380 0.000 2.379 116 C HA 0.909 5.369 4.460 -0.000 0.000 0.323 116 C C -0.374 174.877 174.990 0.435 0.000 1.262 116 C CA -0.830 58.392 59.018 0.340 0.000 1.581 116 C CB 0.036 27.977 27.740 0.336 0.000 2.221 116 C HN 0.860 nan 8.230 nan 0.000 0.497 117 F N 0.235 120.295 119.950 0.183 0.000 2.645 117 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 117 F C -1.084 174.697 175.800 -0.032 0.000 1.102 117 F CA -1.057 57.032 58.000 0.148 0.000 0.952 117 F CB 1.092 40.176 39.000 0.140 0.000 1.326 117 F HN 0.337 nan 8.300 nan 0.000 0.456 118 D N 3.501 124.038 120.400 0.228 0.000 2.464 118 D HA 0.343 4.983 4.640 -0.000 0.000 0.243 118 D C -1.814 174.636 176.300 0.251 0.000 1.104 118 D CA -2.514 51.523 54.000 0.062 0.000 0.883 118 D CB 1.904 42.804 40.800 0.167 0.000 1.050 118 D HN 0.319 nan 8.370 nan 0.000 0.524 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 0.326 177.759 177.300 0.222 0.000 1.150 119 P CA 0.423 63.718 63.100 0.326 0.000 0.837 119 P CB 0.863 32.753 31.700 0.316 0.000 0.786 120 L N 0.063 121.382 121.223 0.160 0.000 2.617 120 L HA 0.395 4.735 4.340 -0.000 0.000 0.259 120 L C -1.229 175.708 176.870 0.112 0.000 0.995 120 L CA -0.848 54.085 54.840 0.155 0.000 0.899 120 L CB 1.203 43.334 42.059 0.120 0.000 1.181 120 L HN -0.299 nan 8.230 nan 0.000 0.437 121 D N 3.188 123.653 120.400 0.109 0.000 2.302 121 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 121 D C 0.977 177.311 176.300 0.055 0.000 1.094 121 D CA 1.235 55.277 54.000 0.069 0.000 0.897 121 D CB 1.244 42.065 40.800 0.035 0.000 1.200 121 D HN 0.857 nan 8.370 nan 0.000 0.429 122 G N 2.458 111.287 108.800 0.048 0.000 2.207 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G C 1.035 175.968 174.900 0.056 0.000 1.053 122 G CA 0.662 45.788 45.100 0.043 0.000 0.764 122 G HN 0.751 nan 8.290 nan 0.000 0.495 123 S N -0.071 115.666 115.700 0.061 0.000 2.380 123 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 123 S C 2.705 177.340 174.600 0.058 0.000 1.043 123 S CA 2.368 60.602 58.200 0.057 0.000 1.038 123 S CB -0.765 62.467 63.200 0.052 0.000 0.872 123 S HN 1.971 nan 8.310 nan 0.000 0.456 124 S N 2.080 117.821 115.700 0.067 0.000 2.469 124 S HA 0.004 4.474 4.470 -0.000 0.000 0.238 124 S C 1.513 176.149 174.600 0.061 0.000 0.998 124 S CA 0.903 59.145 58.200 0.070 0.000 0.957 124 S CB -0.585 62.669 63.200 0.091 0.000 0.764 124 S HN 0.533 nan 8.310 nan 0.000 0.514 125 N N 0.936 119.669 118.700 0.054 0.000 2.353 125 N HA 0.333 5.073 4.740 -0.000 0.000 0.185 125 N C 1.327 176.865 175.510 0.046 0.000 1.098 125 N CA 0.182 53.260 53.050 0.046 0.000 0.872 125 N CB -0.182 38.324 38.487 0.033 0.000 0.970 125 N HN 0.470 nan 8.380 nan 0.000 0.467 126 I N 1.145 121.745 120.570 0.050 0.000 2.091 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 126 I C 1.308 177.452 176.117 0.046 0.000 1.061 126 I CA 1.375 62.704 61.300 0.049 0.000 1.317 126 I CB -0.160 37.868 38.000 0.048 0.000 1.031 126 I HN -0.019 nan 8.210 nan 0.000 0.401 127 D N 0.357 120.785 120.400 0.046 0.000 2.310 127 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 127 D C 1.813 178.139 176.300 0.043 0.000 0.965 127 D CA 1.149 55.176 54.000 0.046 0.000 0.879 127 D CB -0.191 40.637 40.800 0.047 0.000 0.921 127 D HN 0.539 nan 8.370 nan 0.000 0.510 128 C N -0.726 118.598 119.300 0.041 0.000 2.855 128 C HA 0.432 4.892 4.460 -0.000 0.000 0.279 128 C C 1.476 176.485 174.990 0.033 0.000 1.270 128 C CA -0.578 58.462 59.018 0.036 0.000 1.702 128 C CB -1.293 26.469 27.740 0.037 0.000 1.949 128 C HN 0.327 nan 8.230 nan 0.000 0.618 129 L N -0.862 120.382 121.223 0.035 0.000 4.429 129 L HA -0.167 4.173 4.340 -0.000 0.000 0.422 129 L C 0.450 177.340 176.870 0.034 0.000 1.149 129 L CA -0.017 54.843 54.840 0.034 0.000 0.972 129 L CB -2.317 39.758 42.059 0.027 0.000 2.059 129 L HN 0.413 nan 8.230 nan 0.000 0.870 130 V N -0.105 119.829 119.914 0.034 0.000 3.003 130 V HA 0.182 4.301 4.120 -0.000 0.000 0.305 130 V C 1.347 177.462 176.094 0.034 0.000 1.078 130 V CA 0.081 62.398 62.300 0.028 0.000 1.083 130 V CB 1.715 33.550 31.823 0.020 0.000 1.039 130 V HN 0.307 nan 8.190 nan 0.000 0.481 131 S N 3.716 119.430 115.700 0.024 0.000 2.573 131 S HA 0.247 4.717 4.470 -0.000 0.000 0.297 131 S C -0.138 174.484 174.600 0.038 0.000 1.280 131 S CA 0.195 58.414 58.200 0.032 0.000 1.061 131 S CB -0.341 62.856 63.200 -0.006 0.000 0.812 131 S HN 0.557 nan 8.310 nan 0.000 0.500 132 I N -1.143 119.484 120.570 0.095 0.000 3.191 132 I HA 1.019 5.189 4.170 -0.000 0.000 0.313 132 I C 0.163 176.371 176.117 0.151 0.000 1.193 132 I CA -1.201 60.170 61.300 0.119 0.000 0.968 132 I CB 2.120 40.217 38.000 0.162 0.000 1.262 132 I HN 0.681 nan 8.210 nan 0.000 0.456 133 G N 0.627 109.488 108.800 0.101 0.000 2.634 133 G HA2 0.657 4.617 3.960 -0.000 0.000 0.309 133 G HA3 0.657 4.617 3.960 -0.000 0.000 0.309 133 G C -1.707 173.239 174.900 0.076 0.000 1.299 133 G CA -0.516 44.510 45.100 -0.123 0.000 0.798 133 G HN 0.655 nan 8.290 nan 0.000 0.490 134 T N 0.570 115.133 114.554 0.015 0.000 2.848 134 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 134 T C -0.530 174.297 174.700 0.212 0.000 0.995 134 T CA -0.111 62.102 62.100 0.189 0.000 0.970 134 T CB 1.253 70.279 68.868 0.264 0.000 0.976 134 T HN 0.452 nan 8.240 nan 0.000 0.441 135 I N 3.784 124.495 120.570 0.235 0.000 2.569 135 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 135 I C -0.947 175.345 176.117 0.292 0.000 1.028 135 I CA -1.222 60.176 61.300 0.162 0.000 1.082 135 I CB 1.728 39.785 38.000 0.095 0.000 1.264 135 I HN 0.657 nan 8.210 nan 0.000 0.429 136 F N 1.971 122.010 119.950 0.147 0.000 2.631 136 F HA 0.919 5.446 4.527 -0.000 0.000 0.308 136 F C -0.492 175.334 175.800 0.044 0.000 1.097 136 F CA -1.002 57.078 58.000 0.134 0.000 0.952 136 F CB 1.594 40.631 39.000 0.062 0.000 1.307 136 F HN 0.428 nan 8.300 nan 0.000 0.450 137 G N 2.262 111.191 108.800 0.215 0.000 2.707 137 G HA2 0.661 4.620 3.960 -0.000 0.000 0.299 137 G HA3 0.661 4.620 3.960 -0.000 0.000 0.299 137 G C -1.819 173.038 174.900 -0.071 0.000 1.442 137 G CA -0.847 44.215 45.100 -0.063 0.000 1.009 137 G HN 0.785 nan 8.290 nan 0.000 0.515 138 I N 1.979 122.421 120.570 -0.214 0.000 2.362 138 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 138 I C -0.957 175.023 176.117 -0.228 0.000 0.994 138 I CA -0.774 60.456 61.300 -0.116 0.000 1.158 138 I CB 1.497 39.457 38.000 -0.067 0.000 1.315 138 I HN 0.354 nan 8.210 nan 0.000 0.451 139 Y N 4.659 125.047 120.300 0.146 0.000 2.509 139 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 139 Y C 0.209 176.232 175.900 0.205 0.000 1.038 139 Y CA -0.831 57.348 58.100 0.132 0.000 1.089 139 Y CB 1.559 40.063 38.460 0.072 0.000 1.241 139 Y HN 0.430 nan 8.280 nan 0.000 0.468 140 R N 2.419 123.096 120.500 0.296 0.000 2.312 140 R HA 0.247 4.587 4.340 -0.000 0.000 0.311 140 R C -0.410 175.889 176.300 -0.002 0.000 1.004 140 R CA -0.810 55.312 56.100 0.037 0.000 0.902 140 R CB 0.705 31.016 30.300 0.018 0.000 1.073 140 R HN 0.681 nan 8.270 nan 0.000 0.457 141 K N 3.627 123.970 120.400 -0.095 0.000 2.402 141 K HA -0.063 4.257 4.320 -0.000 0.000 0.279 141 K C 0.572 177.140 176.600 -0.053 0.000 1.082 141 K CA 0.077 56.328 56.287 -0.059 0.000 1.080 141 K CB 0.382 32.836 32.500 -0.077 0.000 0.899 141 K HN 0.630 nan 8.250 nan 0.000 0.469 142 N N 1.846 120.525 118.700 -0.035 0.000 2.370 142 N HA -0.069 4.671 4.740 -0.000 0.000 0.198 142 N C -0.255 175.237 175.510 -0.030 0.000 1.156 142 N CA -0.114 52.919 53.050 -0.028 0.000 0.839 142 N CB 0.195 38.668 38.487 -0.024 0.000 0.989 142 N HN 0.435 nan 8.380 nan 0.000 0.468 143 S N -1.955 113.724 115.700 -0.034 0.000 2.911 143 S HA 0.524 4.994 4.470 -0.000 0.000 0.319 143 S C 0.281 174.864 174.600 -0.030 0.000 1.154 143 S CA -0.489 57.694 58.200 -0.029 0.000 0.857 143 S CB 1.503 64.685 63.200 -0.029 0.000 1.279 143 S HN -0.073 nan 8.310 nan 0.000 0.593 144 T N 0.877 115.417 114.554 -0.025 0.000 2.987 144 T HA 0.227 4.577 4.350 -0.000 0.000 0.248 144 T C -0.267 174.420 174.700 -0.021 0.000 0.997 144 T CA 0.604 62.690 62.100 -0.023 0.000 1.013 144 T CB -0.511 68.346 68.868 -0.019 0.000 1.077 144 T HN 0.860 nan 8.240 nan 0.000 0.483 145 D N 1.794 122.182 120.400 -0.020 0.000 2.335 145 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 145 D C 0.322 176.611 176.300 -0.019 0.000 1.297 145 D CA -0.197 53.792 54.000 -0.018 0.000 0.906 145 D CB 0.270 41.059 40.800 -0.018 0.000 1.164 145 D HN -0.042 nan 8.370 nan 0.000 0.469 146 E N 0.079 120.269 120.200 -0.017 0.000 2.481 146 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 146 E C -1.972 174.617 176.600 -0.018 0.000 0.992 146 E CA -0.945 55.445 56.400 -0.017 0.000 0.938 146 E CB -0.278 29.413 29.700 -0.014 0.000 0.933 146 E HN 0.335 nan 8.360 nan 0.000 0.453 147 P HA -0.024 nan 4.420 nan 0.000 0.267 147 P C -0.624 176.669 177.300 -0.013 0.000 1.209 147 P CA 0.405 63.497 63.100 -0.015 0.000 0.763 147 P CB 0.626 32.319 31.700 -0.011 0.000 0.816 148 S N 0.709 116.400 115.700 -0.015 0.000 2.685 148 S HA 0.313 4.783 4.470 -0.000 0.000 0.282 148 S C 0.970 175.559 174.600 -0.019 0.000 1.159 148 S CA -0.752 57.439 58.200 -0.015 0.000 0.833 148 S CB 1.402 64.591 63.200 -0.018 0.000 1.151 148 S HN 0.374 nan 8.310 nan 0.000 0.485 149 E N 0.520 120.708 120.200 -0.020 0.000 2.267 149 E HA -0.197 4.152 4.350 -0.000 0.000 0.197 149 E C 1.441 178.015 176.600 -0.044 0.000 0.998 149 E CA 1.549 57.932 56.400 -0.029 0.000 0.830 149 E CB -0.169 29.515 29.700 -0.028 0.000 0.751 149 E HN 0.630 nan 8.360 nan 0.000 0.491 150 K N 0.371 120.745 120.400 -0.043 0.000 2.288 150 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 150 K C 1.265 177.821 176.600 -0.073 0.000 1.048 150 K CA 1.397 57.650 56.287 -0.057 0.000 0.956 150 K CB -0.011 32.461 32.500 -0.047 0.000 0.746 150 K HN 0.029 nan 8.250 nan 0.000 0.461 151 D N 0.973 121.338 120.400 -0.060 0.000 2.309 151 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 151 D C 1.145 177.383 176.300 -0.104 0.000 0.968 151 D CA 1.418 55.378 54.000 -0.067 0.000 0.882 151 D CB 0.169 40.949 40.800 -0.034 0.000 0.918 151 D HN 0.499 nan 8.370 nan 0.000 0.503 152 A N 0.023 122.782 122.820 -0.101 0.000 2.348 152 A HA 0.172 4.492 4.320 -0.000 0.000 0.224 152 A C 1.524 178.980 177.584 -0.213 0.000 1.227 152 A CA -0.216 51.741 52.037 -0.132 0.000 0.885 152 A CB 0.010 18.990 19.000 -0.033 0.000 0.933 152 A HN 0.119 nan 8.150 nan 0.000 0.506 153 L N 0.821 121.931 121.223 -0.190 0.000 2.805 153 L HA 0.134 4.474 4.340 -0.000 0.000 0.237 153 L C 0.048 176.789 176.870 -0.215 0.000 1.252 153 L CA -0.063 54.673 54.840 -0.174 0.000 1.064 153 L CB -0.353 41.638 42.059 -0.113 0.000 1.361 153 L HN 0.460 nan 8.230 nan 0.000 0.474 154 Q N 1.661 121.235 119.800 -0.377 0.000 2.230 154 Q HA 0.341 4.681 4.340 -0.000 0.000 0.248 154 Q C -2.187 173.648 176.000 -0.274 0.000 0.915 154 Q CA -1.989 53.601 55.803 -0.354 0.000 0.900 154 Q CB 1.132 29.567 28.738 -0.505 0.000 1.229 154 Q HN 0.004 nan 8.270 nan 0.000 0.439 155 P HA -0.022 nan 4.420 nan 0.000 0.275 155 P C 0.415 177.804 177.300 0.148 0.000 1.227 155 P CA 0.062 63.170 63.100 0.012 0.000 0.781 155 P CB 0.924 32.635 31.700 0.017 0.000 0.906 156 G N 3.379 112.300 108.800 0.201 0.000 2.606 156 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.223 156 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.223 156 G C 1.655 176.699 174.900 0.240 0.000 1.106 156 G CA 0.771 46.028 45.100 0.262 0.000 0.745 156 G HN 0.491 nan 8.290 nan 0.000 0.597 157 R N 0.449 121.064 120.500 0.192 0.000 2.170 157 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 157 R C 1.758 178.174 176.300 0.194 0.000 1.145 157 R CA 1.535 57.743 56.100 0.180 0.000 0.984 157 R CB -0.240 30.130 30.300 0.117 0.000 0.869 157 R HN 0.348 nan 8.270 nan 0.000 0.455 158 N N -0.415 118.422 118.700 0.228 0.000 2.398 158 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 158 N C -0.458 175.208 175.510 0.260 0.000 1.122 158 N CA 0.178 53.373 53.050 0.243 0.000 0.866 158 N CB 0.117 38.738 38.487 0.224 0.000 0.970 158 N HN 0.155 nan 8.380 nan 0.000 0.462 159 L N 0.542 121.820 121.223 0.091 0.000 2.540 159 L HA -0.028 4.312 4.340 -0.000 0.000 0.276 159 L C 1.303 178.032 176.870 -0.235 0.000 1.212 159 L CA -0.204 54.413 54.840 -0.370 0.000 0.893 159 L CB 0.809 42.362 42.059 -0.844 0.000 1.138 159 L HN -0.035 nan 8.230 nan 0.000 0.491 160 V N 2.631 122.431 119.914 -0.190 0.000 2.992 160 V HA 0.220 4.340 4.120 -0.000 0.000 0.250 160 V C 0.693 176.738 176.094 -0.082 0.000 1.090 160 V CA 1.119 63.401 62.300 -0.030 0.000 1.101 160 V CB 0.013 31.887 31.823 0.086 0.000 0.743 160 V HN 0.872 nan 8.190 nan 0.000 0.468 161 A N -0.814 121.856 122.820 -0.251 0.000 2.594 161 A HA 0.880 5.200 4.320 -0.000 0.000 0.296 161 A C -1.106 176.314 177.584 -0.274 0.000 1.056 161 A CA 0.166 52.106 52.037 -0.161 0.000 0.693 161 A CB 1.340 20.333 19.000 -0.011 0.000 1.278 161 A HN 0.827 nan 8.150 nan 0.000 0.408 162 A N 0.024 122.738 122.820 -0.177 0.000 2.604 162 A HA 1.027 5.347 4.320 -0.000 0.000 0.295 162 A C -0.074 177.304 177.584 -0.344 0.000 1.067 162 A CA 0.210 52.078 52.037 -0.282 0.000 0.683 162 A CB 1.192 19.983 19.000 -0.348 0.000 1.281 162 A HN 2.741 nan 8.150 nan 0.000 0.407 163 G N -0.663 107.524 108.800 -1.023 0.000 2.428 163 G HA2 0.749 4.709 3.960 -0.000 0.000 0.305 163 G HA3 0.749 4.709 3.960 -0.000 0.000 0.305 163 G C -1.454 172.837 174.900 -1.015 0.000 1.260 163 G CA 0.433 45.002 45.100 -0.885 0.000 0.853 163 G HN 2.267 nan 8.290 nan 0.000 0.480 164 Y N -2.690 117.322 120.300 -0.480 0.000 2.677 164 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 164 Y C -0.544 175.306 175.900 -0.085 0.000 1.196 164 Y CA -1.357 56.613 58.100 -0.217 0.000 1.059 164 Y CB 1.074 39.407 38.460 -0.211 0.000 1.315 164 Y HN 1.412 nan 8.280 nan 0.000 0.455 165 A N 2.301 125.171 122.820 0.083 0.000 2.318 165 A HA 0.711 5.031 4.320 -0.000 0.000 0.317 165 A C -1.974 175.387 177.584 -0.372 0.000 1.159 165 A CA -0.678 51.261 52.037 -0.163 0.000 0.799 165 A CB 1.186 20.080 19.000 -0.176 0.000 1.194 165 A HN 0.913 nan 8.150 nan 0.000 0.479 166 L N 2.977 124.012 121.223 -0.314 0.000 2.287 166 L HA 0.545 4.885 4.340 -0.000 0.000 0.287 166 L C -1.303 175.362 176.870 -0.341 0.000 1.022 166 L CA -0.232 54.406 54.840 -0.337 0.000 0.814 166 L CB 0.448 42.370 42.059 -0.229 0.000 1.217 166 L HN 0.601 nan 8.230 nan 0.000 0.420 167 Y N 5.487 125.801 120.300 0.024 0.000 2.817 167 Y HA 0.512 5.062 4.550 -0.000 0.000 0.339 167 Y C 1.143 177.044 175.900 0.003 0.000 1.281 167 Y CA -0.303 57.812 58.100 0.024 0.000 1.564 167 Y CB 0.281 38.761 38.460 0.034 0.000 1.628 167 Y HN 0.779 nan 8.280 nan 0.000 0.489 168 G N 0.340 109.183 108.800 0.073 0.000 3.022 168 G HA2 0.057 4.017 3.960 -0.000 0.000 0.157 168 G HA3 0.057 4.017 3.960 -0.000 0.000 0.157 168 G C 1.141 176.070 174.900 0.049 0.000 1.468 168 G CA 0.045 45.169 45.100 0.039 0.000 1.058 168 G HN 0.410 nan 8.290 nan 0.000 0.581 169 S N -0.692 115.026 115.700 0.031 0.000 2.419 169 S HA 0.275 4.745 4.470 -0.000 0.000 0.235 169 S C 0.943 175.566 174.600 0.037 0.000 1.019 169 S CA 1.228 59.448 58.200 0.032 0.000 0.982 169 S CB -0.322 62.895 63.200 0.028 0.000 0.789 169 S HN 1.395 nan 8.310 nan 0.000 0.490 170 A N 0.131 122.975 122.820 0.039 0.000 2.539 170 A HA 0.673 4.993 4.320 -0.000 0.000 0.296 170 A C -0.473 177.150 177.584 0.065 0.000 1.073 170 A CA -0.705 51.361 52.037 0.048 0.000 0.700 170 A CB 1.232 20.254 19.000 0.038 0.000 1.296 170 A HN 0.124 nan 8.150 nan 0.000 0.405 171 T N 2.135 116.751 114.554 0.103 0.000 2.771 171 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 171 T C -0.194 174.599 174.700 0.156 0.000 0.954 171 T CA 0.246 62.443 62.100 0.161 0.000 1.045 171 T CB 0.232 69.269 68.868 0.282 0.000 0.917 171 T HN 0.621 nan 8.240 nan 0.000 0.484 172 M N 4.490 124.128 119.600 0.065 0.000 2.464 172 M HA 0.653 5.133 4.480 -0.000 0.000 0.308 172 M C -1.925 174.346 176.300 -0.048 0.000 1.127 172 M CA -1.050 54.279 55.300 0.048 0.000 0.913 172 M CB 1.919 34.470 32.600 -0.082 0.000 1.689 172 M HN 0.554 nan 8.290 nan 0.000 0.445 173 L N 5.301 126.476 121.223 -0.081 0.000 2.325 173 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 173 L C -1.714 175.022 176.870 -0.224 0.000 1.004 173 L CA -0.678 53.995 54.840 -0.278 0.000 0.823 173 L CB 1.662 43.319 42.059 -0.670 0.000 1.236 173 L HN 0.570 nan 8.230 nan 0.000 0.415 174 V N 5.955 125.592 119.914 -0.462 0.000 2.398 174 V HA 0.435 4.554 4.120 -0.000 0.000 0.286 174 V C -0.355 175.529 176.094 -0.349 0.000 1.026 174 V CA -0.512 61.510 62.300 -0.464 0.000 0.868 174 V CB 1.573 32.861 31.823 -0.892 0.000 0.982 174 V HN 0.581 nan 8.190 nan 0.000 0.443 175 L N 4.991 126.152 121.223 -0.104 0.000 2.362 175 L HA 0.939 5.279 4.340 -0.000 0.000 0.275 175 L C -0.096 176.800 176.870 0.043 0.000 0.998 175 L CA -0.202 54.636 54.840 -0.004 0.000 0.820 175 L CB 1.649 43.734 42.059 0.044 0.000 1.270 175 L HN 0.737 nan 8.230 nan 0.000 0.415 176 A N 6.236 129.112 122.820 0.093 0.000 2.371 176 A HA 0.936 5.256 4.320 -0.000 0.000 0.311 176 A C -0.871 176.911 177.584 0.329 0.000 1.068 176 A CA -0.572 51.567 52.037 0.170 0.000 0.744 176 A CB 1.250 20.345 19.000 0.157 0.000 1.239 176 A HN 0.760 nan 8.150 nan 0.000 0.435 177 M N 1.481 121.245 119.600 0.273 0.000 2.716 177 M HA 0.266 4.746 4.480 -0.000 0.000 0.278 177 M C 1.077 177.504 176.300 0.211 0.000 1.281 177 M CA -0.694 54.787 55.300 0.302 0.000 0.814 177 M CB 1.703 34.428 32.600 0.209 0.000 1.719 177 M HN 0.503 nan 8.290 nan 0.000 0.457 178 V N 1.810 121.851 119.914 0.211 0.000 2.313 178 V HA -0.348 3.772 4.120 -0.000 0.000 0.253 178 V C 1.688 177.821 176.094 0.065 0.000 1.070 178 V CA 3.282 65.656 62.300 0.123 0.000 1.057 178 V CB -0.762 31.130 31.823 0.114 0.000 0.653 178 V HN 0.996 nan 8.190 nan 0.000 0.450 179 N N -0.139 118.611 118.700 0.083 0.000 2.244 179 N HA 0.308 5.048 4.740 -0.000 0.000 0.183 179 N C 0.732 176.279 175.510 0.062 0.000 1.016 179 N CA 1.298 54.390 53.050 0.071 0.000 0.866 179 N CB -0.098 38.443 38.487 0.091 0.000 0.980 179 N HN 0.813 nan 8.380 nan 0.000 0.430 180 G N -1.712 107.127 108.800 0.065 0.000 2.352 180 G HA2 0.254 4.214 3.960 -0.000 0.000 0.283 180 G HA3 0.254 4.214 3.960 -0.000 0.000 0.283 180 G C -2.026 172.900 174.900 0.042 0.000 1.308 180 G CA -0.438 44.681 45.100 0.031 0.000 0.892 180 G HN 0.100 nan 8.290 nan 0.000 0.504 181 V N 0.761 120.678 119.914 0.005 0.000 2.459 181 V HA 0.660 4.779 4.120 -0.000 0.000 0.295 181 V C -0.133 175.929 176.094 -0.053 0.000 1.029 181 V CA -0.751 61.541 62.300 -0.014 0.000 0.874 181 V CB 1.438 33.240 31.823 -0.036 0.000 0.985 181 V HN 0.695 nan 8.190 nan 0.000 0.438 182 N N 2.090 120.738 118.700 -0.086 0.000 2.249 182 N HA 0.616 5.356 4.740 -0.000 0.000 0.296 182 N C -1.363 173.976 175.510 -0.284 0.000 1.051 182 N CA -0.497 52.396 53.050 -0.262 0.000 0.815 182 N CB 1.927 40.142 38.487 -0.452 0.000 1.487 182 N HN 0.621 nan 8.380 nan 0.000 0.475 183 C N 1.984 121.036 119.300 -0.413 0.000 2.303 183 C HA 0.564 5.024 4.460 -0.000 0.000 0.326 183 C C -0.934 173.785 174.990 -0.452 0.000 1.285 183 C CA -0.789 58.072 59.018 -0.262 0.000 1.675 183 C CB -1.242 26.432 27.740 -0.109 0.000 2.289 183 C HN 0.579 nan 8.230 nan 0.000 0.512 184 F N 2.977 122.851 119.950 -0.125 0.000 2.493 184 F HA 0.566 5.092 4.527 -0.000 0.000 0.329 184 F C 0.197 176.053 175.800 0.095 0.000 1.126 184 F CA -0.878 57.100 58.000 -0.037 0.000 0.937 184 F CB 1.218 40.178 39.000 -0.068 0.000 1.146 184 F HN 0.403 nan 8.300 nan 0.000 0.442 185 M N 4.152 123.905 119.600 0.255 0.000 2.216 185 M HA 0.475 4.955 4.480 -0.000 0.000 0.356 185 M C -1.263 175.183 176.300 0.244 0.000 1.205 185 M CA -0.790 54.637 55.300 0.212 0.000 1.122 185 M CB 1.010 33.670 32.600 0.100 0.000 1.571 185 M HN 0.537 nan 8.290 nan 0.000 0.464 186 L N 4.999 126.322 121.223 0.167 0.000 2.281 186 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 186 L C -0.857 175.940 176.870 -0.122 0.000 1.074 186 L CA 0.278 55.017 54.840 -0.169 0.000 0.817 186 L CB 0.492 42.345 42.059 -0.343 0.000 1.168 186 L HN 0.661 nan 8.230 nan 0.000 0.434 187 D N 7.472 127.784 120.400 -0.147 0.000 2.456 187 D HA 0.255 4.895 4.640 -0.000 0.000 0.219 187 D C -1.756 174.472 176.300 -0.120 0.000 1.126 187 D CA -2.037 51.911 54.000 -0.087 0.000 0.890 187 D CB 1.497 42.266 40.800 -0.053 0.000 1.025 187 D HN 0.434 nan 8.370 nan 0.000 0.511 188 P HA -0.151 nan 4.420 nan 0.000 0.221 188 P C 1.073 178.330 177.300 -0.072 0.000 1.145 188 P CA 0.616 63.660 63.100 -0.094 0.000 0.795 188 P CB 0.307 31.971 31.700 -0.061 0.000 0.775 189 A N 0.703 123.490 122.820 -0.055 0.000 1.969 189 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 189 A C 2.061 179.618 177.584 -0.045 0.000 1.169 189 A CA 1.587 53.600 52.037 -0.041 0.000 0.635 189 A CB -1.142 17.840 19.000 -0.029 0.000 0.810 189 A HN 0.422 nan 8.150 nan 0.000 0.445 190 I N -5.579 114.956 120.570 -0.058 0.000 4.050 190 I HA 0.501 4.671 4.170 -0.000 0.000 0.327 190 I C 0.899 176.969 176.117 -0.078 0.000 1.473 190 I CA 0.142 61.409 61.300 -0.054 0.000 1.124 190 I CB -0.091 37.886 38.000 -0.038 0.000 1.129 190 I HN 0.251 nan 8.210 nan 0.000 0.428 191 G N 2.233 110.963 108.800 -0.116 0.000 2.372 191 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.297 191 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.297 191 G C -0.384 174.403 174.900 -0.189 0.000 1.005 191 G CA 0.717 45.717 45.100 -0.167 0.000 1.173 191 G HN 0.665 nan 8.290 nan 0.000 0.511 192 E N -0.908 119.156 120.200 -0.226 0.000 2.275 192 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 192 E C -0.549 175.938 176.600 -0.189 0.000 0.882 192 E CA -0.900 55.409 56.400 -0.152 0.000 0.758 192 E CB 0.717 30.390 29.700 -0.045 0.000 1.195 192 E HN 0.100 nan 8.360 nan 0.000 0.419 193 F N 4.260 124.222 119.950 0.020 0.000 2.424 193 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 193 F C 0.099 175.988 175.800 0.147 0.000 1.110 193 F CA -0.546 57.490 58.000 0.060 0.000 1.161 193 F CB 0.606 39.600 39.000 -0.009 0.000 1.115 193 F HN 0.298 nan 8.300 nan 0.000 0.507 194 I N 5.195 125.959 120.570 0.324 0.000 2.354 194 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 194 I C -0.244 175.987 176.117 0.190 0.000 0.989 194 I CA -1.049 60.395 61.300 0.240 0.000 1.188 194 I CB 1.224 39.293 38.000 0.114 0.000 1.342 194 I HN 0.355 nan 8.210 nan 0.000 0.457 195 L N 8.708 130.001 121.223 0.117 0.000 2.562 195 L HA 0.054 4.394 4.340 -0.000 0.000 0.271 195 L C 0.832 177.564 176.870 -0.229 0.000 1.167 195 L CA 0.661 55.274 54.840 -0.378 0.000 0.917 195 L CB 0.492 42.341 42.059 -0.350 0.000 1.187 195 L HN 0.533 nan 8.230 nan 0.000 0.482 196 V N -0.108 119.647 119.914 -0.263 0.000 3.432 196 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 196 V C -0.123 175.886 176.094 -0.141 0.000 1.464 196 V CA 0.051 62.270 62.300 -0.135 0.000 1.046 196 V CB 0.471 32.258 31.823 -0.060 0.000 0.887 196 V HN 0.755 nan 8.190 nan 0.000 0.441 197 D N 1.282 121.546 120.400 -0.227 0.000 2.354 197 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 197 D C -0.654 175.507 176.300 -0.230 0.000 1.361 197 D CA -0.131 53.767 54.000 -0.171 0.000 0.992 197 D CB 2.070 42.799 40.800 -0.119 0.000 1.409 197 D HN 0.361 nan 8.370 nan 0.000 0.573 198 R N 2.331 122.728 120.500 -0.172 0.000 2.404 198 R HA 0.421 4.761 4.340 -0.000 0.000 0.291 198 R C -0.176 176.077 176.300 -0.078 0.000 1.025 198 R CA -0.058 55.955 56.100 -0.145 0.000 0.991 198 R CB 0.526 30.779 30.300 -0.078 0.000 1.053 198 R HN 0.289 nan 8.270 nan 0.000 0.479 199 D N 2.375 122.744 120.400 -0.052 0.000 2.802 199 D HA -0.146 4.494 4.640 -0.000 0.000 0.229 199 D C -1.077 175.203 176.300 -0.034 0.000 1.203 199 D CA 0.694 54.682 54.000 -0.019 0.000 0.712 199 D CB -0.503 40.300 40.800 0.006 0.000 0.973 199 D HN 0.284 nan 8.370 nan 0.000 0.407 200 V N 2.463 122.346 119.914 -0.051 0.000 2.715 200 V HA 0.171 4.291 4.120 -0.000 0.000 0.299 200 V C 0.950 177.025 176.094 -0.033 0.000 1.054 200 V CA 0.295 62.567 62.300 -0.046 0.000 1.077 200 V CB 1.449 33.236 31.823 -0.058 0.000 0.972 200 V HN 0.134 nan 8.190 nan 0.000 0.484 201 K N 4.424 124.809 120.400 -0.025 0.000 2.471 201 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 201 K C -0.558 176.035 176.600 -0.011 0.000 0.938 201 K CA -0.679 55.597 56.287 -0.018 0.000 0.796 201 K CB 2.767 35.259 32.500 -0.013 0.000 1.161 201 K HN 0.636 nan 8.250 nan 0.000 0.425 202 I N 2.773 123.339 120.570 -0.007 0.000 2.696 202 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 202 I C 0.653 176.776 176.117 0.011 0.000 1.129 202 I CA -0.095 61.208 61.300 0.004 0.000 1.410 202 I CB 0.609 38.615 38.000 0.011 0.000 1.399 202 I HN 0.494 nan 8.210 nan 0.000 0.579 203 K N 6.178 126.589 120.400 0.018 0.000 2.258 203 K HA 0.185 4.505 4.320 -0.000 0.000 0.264 203 K C 0.399 177.016 176.600 0.027 0.000 1.007 203 K CA -0.611 55.686 56.287 0.017 0.000 0.941 203 K CB 0.911 33.419 32.500 0.013 0.000 0.966 203 K HN 0.535 nan 8.250 nan 0.000 0.480 204 K N 0.513 120.928 120.400 0.025 0.000 2.044 204 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 204 K C 0.501 177.132 176.600 0.052 0.000 1.049 204 K CA 1.643 57.950 56.287 0.034 0.000 0.927 204 K CB -0.061 32.456 32.500 0.028 0.000 0.713 204 K HN 0.542 nan 8.250 nan 0.000 0.443 205 K N -0.057 120.374 120.400 0.051 0.000 2.482 205 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 205 K C -0.849 175.778 176.600 0.045 0.000 0.936 205 K CA -0.580 55.753 56.287 0.075 0.000 0.791 205 K CB 2.089 34.637 32.500 0.080 0.000 1.213 205 K HN 0.123 nan 8.250 nan 0.000 0.428 206 G N 0.057 108.895 108.800 0.063 0.000 2.753 206 G HA2 0.358 4.318 3.960 -0.000 0.000 0.285 206 G HA3 0.358 4.318 3.960 -0.000 0.000 0.285 206 G C -0.260 174.476 174.900 -0.274 0.000 1.344 206 G CA -0.584 44.501 45.100 -0.024 0.000 1.050 206 G HN 0.577 nan 8.290 nan 0.000 0.532 207 S N -1.314 114.147 115.700 -0.397 0.000 2.977 207 S HA 0.485 4.955 4.470 -0.000 0.000 0.250 207 S C -0.207 174.110 174.600 -0.473 0.000 1.005 207 S CA -0.391 57.292 58.200 -0.861 0.000 1.081 207 S CB -0.419 62.492 63.200 -0.481 0.000 1.018 207 S HN 0.388 nan 8.310 nan 0.000 0.539 208 I N 2.421 122.932 120.570 -0.099 0.000 2.607 208 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 208 I C -1.387 174.973 176.117 0.405 0.000 1.129 208 I CA -1.215 60.188 61.300 0.171 0.000 1.042 208 I CB 2.212 40.283 38.000 0.119 0.000 1.242 208 I HN 0.406 nan 8.210 nan 0.000 0.421 209 Y N 3.595 124.075 120.300 0.301 0.000 2.364 209 Y HA 0.770 5.320 4.550 -0.000 0.000 0.340 209 Y C -0.520 175.509 175.900 0.215 0.000 0.975 209 Y CA -1.292 56.972 58.100 0.273 0.000 1.089 209 Y CB 1.755 40.338 38.460 0.205 0.000 1.192 209 Y HN 0.422 nan 8.280 nan 0.000 0.454 210 S N 6.620 122.435 115.700 0.191 0.000 2.596 210 S HA 0.793 5.263 4.470 -0.000 0.000 0.318 210 S C -1.240 173.471 174.600 0.184 0.000 1.097 210 S CA -0.537 57.786 58.200 0.206 0.000 1.080 210 S CB 0.102 63.549 63.200 0.411 0.000 0.991 210 S HN 0.899 nan 8.310 nan 0.000 0.471 211 I N 3.791 124.389 120.570 0.047 0.000 2.842 211 I HA 0.360 4.530 4.170 -0.000 0.000 0.296 211 I C -1.594 174.063 176.117 -0.767 0.000 1.538 211 I CA -0.681 60.462 61.300 -0.261 0.000 0.994 211 I CB 1.765 39.667 38.000 -0.163 0.000 1.372 211 I HN 0.596 nan 8.210 nan 0.000 0.478 212 N N 5.019 123.128 118.700 -0.987 0.000 2.448 212 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 212 N C 0.327 175.755 175.510 -0.137 0.000 1.136 212 N CA 0.279 52.844 53.050 -0.809 0.000 0.953 212 N CB 0.533 38.757 38.487 -0.438 0.000 1.251 212 N HN 0.584 nan 8.380 nan 0.000 0.502 213 E N 1.486 121.629 120.200 -0.095 0.000 2.515 213 E HA -0.059 4.291 4.350 -0.000 0.000 0.201 213 E C 1.405 177.982 176.600 -0.038 0.000 1.071 213 E CA 0.138 56.608 56.400 0.116 0.000 0.880 213 E CB 0.156 29.921 29.700 0.107 0.000 0.828 213 E HN 0.707 nan 8.360 nan 0.000 0.540 214 G N 0.491 109.162 108.800 -0.215 0.000 2.432 214 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 214 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 214 G C 0.786 175.385 174.900 -0.501 0.000 1.135 214 G CA 0.357 45.230 45.100 -0.379 0.000 0.767 214 G HN 0.296 nan 8.290 nan 0.000 0.550 215 Y N 0.858 120.934 120.300 -0.374 0.000 2.676 215 Y HA 0.518 5.068 4.550 -0.000 0.000 0.331 215 Y C 2.262 177.443 175.900 -1.199 0.000 1.128 215 Y CA -0.456 57.268 58.100 -0.626 0.000 1.360 215 Y CB -0.114 37.999 38.460 -0.578 0.000 1.176 215 Y HN 0.198 nan 8.280 nan 0.000 0.518 216 A N 0.929 123.349 122.820 -0.667 0.000 1.917 216 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 216 A C 2.274 179.674 177.584 -0.306 0.000 1.182 216 A CA 1.814 53.590 52.037 -0.435 0.000 0.633 216 A CB -0.349 18.624 19.000 -0.045 0.000 0.819 216 A HN 0.495 nan 8.150 nan 0.000 0.448 217 K N -0.266 119.995 120.400 -0.231 0.000 2.442 217 K HA -0.116 4.203 4.320 -0.000 0.000 0.198 217 K C 0.909 177.437 176.600 -0.119 0.000 1.044 217 K CA 1.452 57.665 56.287 -0.124 0.000 0.948 217 K CB -0.079 32.368 32.500 -0.088 0.000 0.762 217 K HN 0.672 nan 8.250 nan 0.000 0.472 218 E N -0.591 119.475 120.200 -0.222 0.000 2.526 218 E HA 0.081 4.431 4.350 -0.000 0.000 0.208 218 E C -0.654 175.920 176.600 -0.044 0.000 0.997 218 E CA -0.473 55.851 56.400 -0.127 0.000 0.961 218 E CB 0.336 29.971 29.700 -0.108 0.000 1.030 218 E HN 0.024 nan 8.360 nan 0.000 0.483 219 F N 3.068 123.026 119.950 0.012 0.000 2.471 219 F HA 0.055 4.582 4.527 -0.000 0.000 0.353 219 F C 1.101 176.883 175.800 -0.029 0.000 1.113 219 F CA -1.611 56.381 58.000 -0.013 0.000 1.262 219 F CB 0.153 39.138 39.000 -0.024 0.000 1.146 219 F HN -0.033 nan 8.300 nan 0.000 0.578 220 D N 2.942 123.450 120.400 0.180 0.000 2.360 220 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 220 D C -2.133 174.132 176.300 -0.059 0.000 1.184 220 D CA -1.821 52.210 54.000 0.051 0.000 0.930 220 D CB -0.106 40.729 40.800 0.058 0.000 1.161 220 D HN 0.152 nan 8.370 nan 0.000 0.447 221 P HA -0.192 nan 4.420 nan 0.000 0.217 221 P C 1.180 178.147 177.300 -0.554 0.000 1.151 221 P CA 2.642 65.581 63.100 -0.269 0.000 0.849 221 P CB -0.044 31.529 31.700 -0.212 0.000 0.787 222 A N -0.789 121.579 122.820 -0.753 0.000 1.845 222 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 222 A C 2.091 179.366 177.584 -0.514 0.000 1.195 222 A CA 1.795 53.306 52.037 -0.876 0.000 0.616 222 A CB -1.652 16.406 19.000 -1.570 0.000 0.832 222 A HN 0.053 nan 8.150 nan 0.000 0.443 223 I N 0.272 120.587 120.570 -0.426 0.000 2.151 223 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 223 I C 2.617 178.611 176.117 -0.205 0.000 1.080 223 I CA 2.209 63.322 61.300 -0.312 0.000 1.339 223 I CB -0.895 36.828 38.000 -0.461 0.000 1.039 223 I HN 0.301 nan 8.210 nan 0.000 0.409 224 T N -0.454 114.019 114.554 -0.136 0.000 2.737 224 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 224 T C 1.894 176.555 174.700 -0.064 0.000 1.040 224 T CA 1.770 63.848 62.100 -0.036 0.000 1.142 224 T CB -0.266 68.610 68.868 0.014 0.000 0.861 224 T HN 0.472 nan 8.240 nan 0.000 0.456 225 E N -0.577 119.565 120.200 -0.096 0.000 2.076 225 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 225 E C 1.997 178.551 176.600 -0.077 0.000 0.979 225 E CA 0.477 56.842 56.400 -0.059 0.000 0.807 225 E CB -0.133 29.562 29.700 -0.010 0.000 0.761 225 E HN 0.585 nan 8.360 nan 0.000 0.454 226 Y N 1.619 121.790 120.300 -0.216 0.000 2.128 226 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 226 Y C 1.989 177.713 175.900 -0.293 0.000 1.154 226 Y CA 1.582 59.538 58.100 -0.240 0.000 1.149 226 Y CB -0.156 38.151 38.460 -0.256 0.000 0.976 226 Y HN 0.059 nan 8.280 nan 0.000 0.505 227 I N 0.216 120.608 120.570 -0.297 0.000 2.127 227 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 227 I C 2.372 178.239 176.117 -0.417 0.000 1.075 227 I CA 1.823 62.856 61.300 -0.444 0.000 1.334 227 I CB -1.628 36.246 38.000 -0.210 0.000 1.040 227 I HN 0.293 nan 8.210 nan 0.000 0.405 228 Q N 1.514 121.189 119.800 -0.208 0.000 2.112 228 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 228 Q C 2.338 178.276 176.000 -0.104 0.000 0.987 228 Q CA 1.837 57.598 55.803 -0.071 0.000 0.858 228 Q CB -0.231 28.490 28.738 -0.029 0.000 0.905 228 Q HN 0.392 nan 8.270 nan 0.000 0.420 229 R N -0.391 119.962 120.500 -0.244 0.000 2.096 229 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 229 R C 2.110 178.181 176.300 -0.383 0.000 1.127 229 R CA 1.287 57.228 56.100 -0.265 0.000 0.968 229 R CB -0.165 29.943 30.300 -0.321 0.000 0.861 229 R HN 0.123 nan 8.270 nan 0.000 0.440 230 K N 1.170 121.188 120.400 -0.637 0.000 2.097 230 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 230 K C 1.865 178.229 176.600 -0.393 0.000 1.049 230 K CA 1.473 57.335 56.287 -0.708 0.000 0.933 230 K CB -0.066 31.773 32.500 -1.102 0.000 0.717 230 K HN 0.280 nan 8.250 nan 0.000 0.442 231 K N -0.684 119.495 120.400 -0.369 0.000 2.098 231 K HA 0.054 4.373 4.320 -0.000 0.000 0.203 231 K C 0.341 176.589 176.600 -0.587 0.000 1.051 231 K CA 0.609 56.646 56.287 -0.418 0.000 0.957 231 K CB 0.162 32.413 32.500 -0.415 0.000 0.738 231 K HN -0.018 nan 8.250 nan 0.000 0.447 232 F N 1.807 121.684 119.950 -0.122 0.000 2.449 232 F HA 0.303 4.830 4.527 -0.000 0.000 0.344 232 F C -2.547 173.193 175.800 -0.100 0.000 1.180 232 F CA -2.794 55.155 58.000 -0.085 0.000 1.209 232 F CB 0.952 39.908 39.000 -0.072 0.000 1.440 232 F HN -0.267 nan 8.300 nan 0.000 0.526 233 P HA 0.074 nan 4.420 nan 0.000 0.262 233 P C -1.987 175.322 177.300 0.016 0.000 1.199 233 P CA -0.843 62.246 63.100 -0.019 0.000 0.763 233 P CB 0.662 32.351 31.700 -0.019 0.000 0.790 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 0.872 178.177 177.300 0.008 0.000 1.150 234 P CA 1.478 64.581 63.100 0.004 0.000 0.837 234 P CB -0.135 31.559 31.700 -0.010 0.000 0.786 235 D N -2.151 118.253 120.400 0.006 0.000 2.352 235 D HA -0.084 4.556 4.640 -0.000 0.000 0.232 235 D C 0.224 176.534 176.300 0.016 0.000 1.055 235 D CA 0.089 54.096 54.000 0.011 0.000 0.891 235 D CB -1.181 39.627 40.800 0.012 0.000 0.897 235 D HN 0.004 nan 8.370 nan 0.000 0.529 236 N N -0.158 118.555 118.700 0.020 0.000 2.753 236 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 236 N C -0.189 175.334 175.510 0.022 0.000 1.097 236 N CA 1.038 54.103 53.050 0.024 0.000 0.786 236 N CB -1.754 36.747 38.487 0.023 0.000 1.137 236 N HN 0.583 nan 8.380 nan 0.000 0.566 237 S N -0.625 115.089 115.700 0.024 0.000 2.633 237 S HA 0.602 5.072 4.470 -0.000 0.000 0.257 237 S C 0.786 175.405 174.600 0.031 0.000 1.265 237 S CA -0.161 58.057 58.200 0.031 0.000 0.980 237 S CB 1.155 64.385 63.200 0.050 0.000 1.017 237 S HN 0.445 nan 8.310 nan 0.000 0.577 238 A N 1.373 124.215 122.820 0.036 0.000 2.440 238 A HA 0.555 4.875 4.320 -0.000 0.000 0.251 238 A C -2.323 175.302 177.584 0.069 0.000 1.089 238 A CA -1.375 50.680 52.037 0.030 0.000 0.779 238 A CB -1.030 17.978 19.000 0.013 0.000 1.022 238 A HN 0.651 nan 8.150 nan 0.000 0.492 239 P HA 0.128 nan 4.420 nan 0.000 0.269 239 P C -0.529 176.886 177.300 0.192 0.000 1.209 239 P CA 0.238 63.371 63.100 0.055 0.000 0.776 239 P CB 0.204 31.866 31.700 -0.064 0.000 0.876 240 Y N 0.324 120.617 120.300 -0.013 0.000 2.426 240 Y HA 0.264 4.814 4.550 -0.000 0.000 0.344 240 Y C 1.776 177.769 175.900 0.155 0.000 1.256 240 Y CA -0.584 57.570 58.100 0.090 0.000 1.451 240 Y CB 0.408 38.967 38.460 0.166 0.000 1.342 240 Y HN 0.389 nan 8.280 nan 0.000 0.600 241 G N 0.144 109.078 108.800 0.224 0.000 2.425 241 G HA2 0.543 4.503 3.960 -0.000 0.000 0.302 241 G HA3 0.543 4.503 3.960 -0.000 0.000 0.302 241 G C -1.309 173.627 174.900 0.059 0.000 1.159 241 G CA -0.574 44.599 45.100 0.122 0.000 0.865 241 G HN 0.758 nan 8.290 nan 0.000 0.515 242 A N 1.911 124.683 122.820 -0.079 0.000 2.317 242 A HA 0.883 5.202 4.320 -0.000 0.000 0.327 242 A C -0.023 177.465 177.584 -0.159 0.000 1.178 242 A CA -0.722 51.090 52.037 -0.376 0.000 0.817 242 A CB 1.083 19.854 19.000 -0.382 0.000 1.189 242 A HN 0.530 nan 8.150 nan 0.000 0.489 243 R N 1.002 121.421 120.500 -0.135 0.000 2.522 243 R HA 0.311 4.651 4.340 -0.000 0.000 0.283 243 R C -2.389 173.997 176.300 0.142 0.000 1.074 243 R CA -0.365 55.746 56.100 0.019 0.000 0.925 243 R CB 1.566 31.892 30.300 0.043 0.000 1.205 243 R HN 0.773 nan 8.270 nan 0.000 0.436 244 Y N 2.729 123.029 120.300 0.001 0.000 2.422 244 Y HA 0.153 4.703 4.550 -0.000 0.000 0.344 244 Y C 0.703 176.641 175.900 0.063 0.000 1.097 244 Y CA -0.427 57.707 58.100 0.057 0.000 1.307 244 Y CB 0.962 39.451 38.460 0.048 0.000 1.102 244 Y HN 0.348 nan 8.280 nan 0.000 0.520 245 V N 3.177 122.999 119.914 -0.154 0.000 2.343 245 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 245 V C 1.787 177.764 176.094 -0.195 0.000 1.051 245 V CA 2.494 64.715 62.300 -0.132 0.000 1.036 245 V CB -0.852 30.895 31.823 -0.127 0.000 0.654 245 V HN 1.160 nan 8.190 nan 0.000 0.451 246 G N -0.953 107.563 108.800 -0.474 0.000 2.184 246 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 246 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 246 G C 0.226 175.032 174.900 -0.158 0.000 0.995 246 G CA 0.116 45.015 45.100 -0.336 0.000 0.651 246 G HN 0.515 nan 8.290 nan 0.000 0.511 247 S N 0.165 115.759 115.700 -0.177 0.000 2.519 247 S HA 0.590 5.060 4.470 -0.000 0.000 0.309 247 S C 1.057 175.550 174.600 -0.177 0.000 1.100 247 S CA 0.042 58.178 58.200 -0.106 0.000 1.059 247 S CB 1.657 64.809 63.200 -0.080 0.000 1.008 247 S HN 0.368 nan 8.310 nan 0.000 0.478 248 M N 3.649 123.165 119.600 -0.140 0.000 2.080 248 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 248 M C 1.810 177.856 176.300 -0.424 0.000 1.068 248 M CA 2.208 57.336 55.300 -0.287 0.000 1.109 248 M CB -0.347 32.165 32.600 -0.147 0.000 1.342 248 M HN 0.688 nan 8.290 nan 0.000 0.405 249 V N -0.681 119.035 119.914 -0.331 0.000 2.332 249 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 249 V C 2.471 178.328 176.094 -0.396 0.000 1.055 249 V CA 1.885 63.914 62.300 -0.451 0.000 1.038 249 V CB -2.423 29.200 31.823 -0.333 0.000 0.651 249 V HN 0.565 nan 8.190 nan 0.000 0.450 250 A N 0.413 123.074 122.820 -0.265 0.000 1.873 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 250 A C 2.062 179.521 177.584 -0.208 0.000 1.186 250 A CA 1.806 53.731 52.037 -0.187 0.000 0.616 250 A CB -0.765 18.154 19.000 -0.134 0.000 0.823 250 A HN 0.565 nan 8.150 nan 0.000 0.442 251 D N -0.184 120.039 120.400 -0.294 0.000 2.117 251 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 251 D C 2.120 178.209 176.300 -0.351 0.000 0.987 251 D CA 1.516 55.347 54.000 -0.282 0.000 0.829 251 D CB -0.310 40.316 40.800 -0.291 0.000 0.961 251 D HN 0.206 nan 8.370 nan 0.000 0.460 252 V N 1.142 120.721 119.914 -0.557 0.000 2.295 252 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 252 V C 2.444 178.393 176.094 -0.243 0.000 1.049 252 V CA 1.530 63.562 62.300 -0.446 0.000 1.024 252 V CB -0.621 30.878 31.823 -0.538 0.000 0.648 252 V HN 0.371 nan 8.190 nan 0.000 0.447 253 H N 0.402 119.278 119.070 -0.323 0.000 2.387 253 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 253 H C 2.536 177.775 175.328 -0.148 0.000 1.090 253 H CA 1.825 57.789 56.048 -0.139 0.000 1.332 253 H CB 0.084 29.802 29.762 -0.073 0.000 1.386 253 H HN 0.246 nan 8.280 nan 0.000 0.516 254 R N 0.149 120.523 120.500 -0.210 0.000 2.115 254 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 254 R C 1.930 178.092 176.300 -0.229 0.000 1.111 254 R CA 1.478 57.375 56.100 -0.340 0.000 0.976 254 R CB -0.060 30.091 30.300 -0.248 0.000 0.870 254 R HN 0.291 nan 8.270 nan 0.000 0.445 255 T N 1.777 116.258 114.554 -0.122 0.000 2.737 255 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 255 T C 1.704 176.382 174.700 -0.036 0.000 1.038 255 T CA 1.177 63.267 62.100 -0.017 0.000 1.144 255 T CB -0.239 68.647 68.868 0.029 0.000 0.866 255 T HN 0.156 nan 8.240 nan 0.000 0.434 256 L N 1.164 122.328 121.223 -0.098 0.000 2.079 256 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 256 L C 2.249 179.057 176.870 -0.104 0.000 1.081 256 L CA 1.597 56.385 54.840 -0.087 0.000 0.752 256 L CB -0.457 41.552 42.059 -0.084 0.000 0.896 256 L HN 0.085 nan 8.230 nan 0.000 0.433 257 V N -1.920 117.875 119.914 -0.199 0.000 2.825 257 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 257 V C 1.798 177.998 176.094 0.177 0.000 1.068 257 V CA 0.844 63.084 62.300 -0.100 0.000 1.088 257 V CB -0.448 31.212 31.823 -0.273 0.000 0.733 257 V HN 0.378 nan 8.190 nan 0.000 0.468 258 Y N 0.474 120.726 120.300 -0.081 0.000 2.481 258 Y HA 0.544 5.094 4.550 -0.000 0.000 0.258 258 Y C 1.453 177.333 175.900 -0.035 0.000 1.103 258 Y CA 0.031 58.101 58.100 -0.049 0.000 1.287 258 Y CB -0.135 38.303 38.460 -0.037 0.000 1.108 258 Y HN 0.306 nan 8.280 nan 0.000 0.529 259 G N -0.511 108.370 108.800 0.135 0.000 2.756 259 G HA2 0.352 4.312 3.960 -0.000 0.000 0.678 259 G HA3 0.352 4.312 3.960 -0.000 0.000 0.678 259 G C 0.153 175.120 174.900 0.111 0.000 1.349 259 G CA -0.280 44.873 45.100 0.089 0.000 0.847 259 G HN 1.091 nan 8.290 nan 0.000 0.548 260 G N -1.209 107.665 108.800 0.123 0.000 2.378 260 G HA2 0.432 4.392 3.960 -0.000 0.000 0.198 260 G HA3 0.432 4.392 3.960 -0.000 0.000 0.198 260 G C -0.847 174.192 174.900 0.231 0.000 1.223 260 G CA 0.311 45.525 45.100 0.190 0.000 1.088 260 G HN 2.198 nan 8.290 nan 0.000 0.530 261 I N -0.120 120.625 120.570 0.291 0.000 2.722 261 I HA 0.766 4.935 4.170 -0.000 0.000 0.295 261 I C -1.660 174.644 176.117 0.311 0.000 1.161 261 I CA -1.039 60.424 61.300 0.271 0.000 1.032 261 I CB 1.781 39.941 38.000 0.267 0.000 1.244 261 I HN 0.767 nan 8.210 nan 0.000 0.421 262 F N 7.956 127.980 119.950 0.125 0.000 2.495 262 F HA 0.745 5.272 4.527 -0.000 0.000 0.327 262 F C -1.256 174.617 175.800 0.120 0.000 1.103 262 F CA -0.696 57.382 58.000 0.130 0.000 0.949 262 F CB 1.526 40.583 39.000 0.095 0.000 1.142 262 F HN 0.335 nan 8.300 nan 0.000 0.457 263 M N 6.676 125.768 119.600 -0.847 0.000 2.326 263 M HA 0.298 4.778 4.480 -0.000 0.000 0.292 263 M C -1.996 173.922 176.300 -0.636 0.000 1.081 263 M CA -0.682 54.257 55.300 -0.602 0.000 0.919 263 M CB 2.551 34.971 32.600 -0.300 0.000 1.634 263 M HN 0.636 nan 8.290 nan 0.000 0.451 264 Y N 4.176 124.244 120.300 -0.386 0.000 2.513 264 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 264 Y C -2.689 173.165 175.900 -0.076 0.000 1.075 264 Y CA -1.967 56.037 58.100 -0.160 0.000 1.190 264 Y CB 0.922 39.359 38.460 -0.037 0.000 1.111 264 Y HN 0.333 nan 8.280 nan 0.000 0.644 265 P HA 0.392 nan 4.420 nan 0.000 0.278 265 P C -0.088 177.309 177.300 0.162 0.000 1.266 265 P CA -0.170 62.982 63.100 0.086 0.000 0.807 265 P CB 1.564 33.263 31.700 -0.002 0.000 1.094 266 A N 1.506 124.399 122.820 0.121 0.000 2.261 266 A HA 0.453 4.773 4.320 -0.000 0.000 0.275 266 A C 0.228 177.880 177.584 0.113 0.000 1.246 266 A CA 0.328 52.426 52.037 0.101 0.000 0.810 266 A CB -0.755 18.283 19.000 0.063 0.000 1.168 266 A HN 0.903 nan 8.150 nan 0.000 0.506 267 N N -3.490 115.249 118.700 0.065 0.000 4.059 267 N HA 0.092 4.832 4.740 -0.000 0.000 0.212 267 N C -0.314 175.204 175.510 0.014 0.000 1.159 267 N CA -0.176 52.903 53.050 0.049 0.000 0.967 267 N CB 0.445 38.933 38.487 0.002 0.000 1.589 267 N HN 0.506 nan 8.380 nan 0.000 0.549 268 K N 0.161 120.571 120.400 0.017 0.000 2.127 268 K HA -0.298 4.022 4.320 -0.000 0.000 0.222 268 K C 0.158 176.763 176.600 0.007 0.000 1.034 268 K CA 2.266 58.560 56.287 0.012 0.000 0.955 268 K CB -0.327 32.178 32.500 0.007 0.000 0.786 268 K HN 0.485 nan 8.250 nan 0.000 0.465 269 K N 0.252 120.653 120.400 0.002 0.000 2.596 269 K HA 0.142 4.462 4.320 -0.000 0.000 0.211 269 K C -0.386 176.212 176.600 -0.004 0.000 1.046 269 K CA 0.003 56.294 56.287 0.007 0.000 1.202 269 K CB 1.049 33.564 32.500 0.025 0.000 0.925 269 K HN 0.060 nan 8.250 nan 0.000 0.486 270 S N 0.022 115.717 115.700 -0.008 0.000 2.927 270 S HA 0.087 4.557 4.470 -0.000 0.000 0.136 270 S C -2.276 172.328 174.600 0.007 0.000 0.831 270 S CA -0.762 57.434 58.200 -0.008 0.000 0.882 270 S CB 0.110 63.292 63.200 -0.030 0.000 1.612 270 S HN 0.011 nan 8.310 nan 0.000 0.579 271 P HA -0.136 nan 4.420 nan 0.000 0.216 271 P C 0.695 178.004 177.300 0.014 0.000 1.150 271 P CA 1.190 64.299 63.100 0.015 0.000 0.843 271 P CB 0.138 31.844 31.700 0.011 0.000 0.787 272 K N -0.292 120.112 120.400 0.006 0.000 2.498 272 K HA 0.343 4.663 4.320 -0.000 0.000 0.207 272 K C 0.478 177.077 176.600 -0.002 0.000 1.033 272 K CA 0.215 56.501 56.287 -0.002 0.000 1.138 272 K CB -0.020 32.473 32.500 -0.011 0.000 0.860 272 K HN 0.166 nan 8.250 nan 0.000 0.490 273 G N 1.239 110.051 108.800 0.020 0.000 2.829 273 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.628 273 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.628 273 G C -0.009 174.862 174.900 -0.048 0.000 1.412 273 G CA 0.014 45.138 45.100 0.040 0.000 0.864 273 G HN 0.283 nan 8.290 nan 0.000 0.544 274 K N -0.791 119.489 120.400 -0.199 0.000 2.161 274 K HA 0.271 4.591 4.320 -0.000 0.000 0.205 274 K C 1.469 177.889 176.600 -0.301 0.000 1.035 274 K CA 0.010 56.100 56.287 -0.327 0.000 0.970 274 K CB -0.174 31.952 32.500 -0.624 0.000 0.866 274 K HN 0.522 nan 8.250 nan 0.000 0.461 275 L N 4.100 125.080 121.223 -0.406 0.000 2.559 275 L HA -0.019 4.321 4.340 -0.000 0.000 0.282 275 L C 0.192 176.979 176.870 -0.138 0.000 1.232 275 L CA -0.201 54.513 54.840 -0.210 0.000 0.885 275 L CB 0.058 42.038 42.059 -0.132 0.000 1.131 275 L HN 0.264 nan 8.230 nan 0.000 0.498 276 R N 3.473 123.888 120.500 -0.141 0.000 2.441 276 R HA 0.148 4.488 4.340 -0.000 0.000 0.284 276 R C 0.927 177.043 176.300 -0.308 0.000 1.070 276 R CA -0.489 55.456 56.100 -0.259 0.000 1.047 276 R CB 0.843 30.862 30.300 -0.468 0.000 1.016 276 R HN 0.703 nan 8.270 nan 0.000 0.477 277 L N 2.159 123.223 121.223 -0.265 0.000 1.976 277 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 277 L C 2.037 178.785 176.870 -0.203 0.000 1.071 277 L CA 1.602 56.331 54.840 -0.185 0.000 0.746 277 L CB -0.177 41.806 42.059 -0.126 0.000 0.890 277 L HN 0.545 nan 8.230 nan 0.000 0.432 278 L N -0.708 120.340 121.223 -0.292 0.000 2.017 278 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 278 L C 2.234 179.070 176.870 -0.058 0.000 1.073 278 L CA 1.666 56.416 54.840 -0.149 0.000 0.745 278 L CB -0.944 41.056 42.059 -0.099 0.000 0.894 278 L HN 0.467 nan 8.230 nan 0.000 0.432 279 Y N -2.277 118.047 120.300 0.039 0.000 2.507 279 Y HA 0.374 4.923 4.550 -0.000 0.000 0.254 279 Y C 1.446 177.367 175.900 0.035 0.000 1.171 279 Y CA -0.594 57.535 58.100 0.047 0.000 1.238 279 Y CB -0.353 38.122 38.460 0.026 0.000 1.148 279 Y HN 0.121 nan 8.280 nan 0.000 0.525 280 E N -0.665 119.547 120.200 0.020 0.000 3.203 280 E HA 0.068 4.418 4.350 -0.000 0.000 0.200 280 E C 1.442 178.045 176.600 0.004 0.000 1.089 280 E CA 0.666 57.092 56.400 0.043 0.000 1.430 280 E CB -0.305 29.419 29.700 0.041 0.000 1.328 280 E HN 0.305 nan 8.360 nan 0.000 0.580 281 C N 1.822 121.109 119.300 -0.023 0.000 2.496 281 C HA -0.037 4.423 4.460 -0.000 0.000 0.281 281 C C 2.430 177.437 174.990 0.028 0.000 1.250 281 C CA 0.691 59.715 59.018 0.009 0.000 1.717 281 C CB -1.088 26.646 27.740 -0.009 0.000 2.082 281 C HN 0.438 nan 8.230 nan 0.000 0.472 282 N N 1.326 120.040 118.700 0.023 0.000 2.037 282 N HA -0.115 4.625 4.740 -0.000 0.000 0.196 282 N C -0.567 174.981 175.510 0.063 0.000 1.034 282 N CA 1.916 55.002 53.050 0.060 0.000 0.861 282 N CB -1.883 36.656 38.487 0.087 0.000 1.039 282 N HN 0.361 nan 8.380 nan 0.000 0.427 283 P HA -0.114 nan 4.420 nan 0.000 0.215 283 P C 1.511 178.844 177.300 0.055 0.000 1.157 283 P CA 1.398 64.492 63.100 -0.009 0.000 0.874 283 P CB 0.027 31.699 31.700 -0.046 0.000 0.790 284 M N -1.570 118.055 119.600 0.041 0.000 2.254 284 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 284 M C 2.081 178.427 176.300 0.075 0.000 1.066 284 M CA 1.397 56.722 55.300 0.043 0.000 1.123 284 M CB -1.879 30.709 32.600 -0.021 0.000 1.388 284 M HN -0.112 nan 8.290 nan 0.000 0.425 285 A N -0.875 121.998 122.820 0.088 0.000 1.930 285 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 285 A C 2.164 179.811 177.584 0.106 0.000 1.175 285 A CA 1.176 53.266 52.037 0.088 0.000 0.627 285 A CB -1.010 18.041 19.000 0.085 0.000 0.815 285 A HN 0.481 nan 8.150 nan 0.000 0.443 286 Y N 0.349 120.652 120.300 0.005 0.000 2.163 286 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 286 Y C 2.368 178.268 175.900 0.001 0.000 1.136 286 Y CA 1.979 60.079 58.100 -0.001 0.000 1.147 286 Y CB -0.226 38.221 38.460 -0.023 0.000 0.987 286 Y HN 0.063 nan 8.280 nan 0.000 0.509 287 V N 0.308 120.310 119.914 0.146 0.000 2.332 287 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 287 V C 2.400 178.490 176.094 -0.007 0.000 1.055 287 V CA 1.975 64.313 62.300 0.062 0.000 1.038 287 V CB -0.591 31.317 31.823 0.143 0.000 0.651 287 V HN 0.470 nan 8.190 nan 0.000 0.450 288 M N -0.730 118.878 119.600 0.014 0.000 2.077 288 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 288 M C 2.242 178.520 176.300 -0.037 0.000 1.070 288 M CA 1.702 57.004 55.300 0.002 0.000 1.125 288 M CB -1.115 31.502 32.600 0.029 0.000 1.339 288 M HN 0.426 nan 8.290 nan 0.000 0.409 289 E N -0.158 120.003 120.200 -0.065 0.000 2.085 289 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 289 E C 1.831 178.350 176.600 -0.134 0.000 0.994 289 E CA 0.854 57.201 56.400 -0.089 0.000 0.801 289 E CB -0.050 29.593 29.700 -0.097 0.000 0.743 289 E HN 0.312 nan 8.360 nan 0.000 0.453 290 K N -0.061 120.204 120.400 -0.224 0.000 2.439 290 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 290 K C 1.308 177.843 176.600 -0.108 0.000 1.041 290 K CA 0.468 56.628 56.287 -0.213 0.000 0.970 290 K CB 0.286 32.588 32.500 -0.330 0.000 0.773 290 K HN 0.033 nan 8.250 nan 0.000 0.479 291 A N -0.174 122.599 122.820 -0.077 0.000 2.387 291 A HA 0.382 4.702 4.320 -0.000 0.000 0.234 291 A C 1.041 178.608 177.584 -0.029 0.000 1.253 291 A CA 0.515 52.526 52.037 -0.043 0.000 0.894 291 A CB 0.095 19.078 19.000 -0.029 0.000 0.963 291 A HN 0.261 nan 8.150 nan 0.000 0.508 292 G N -1.437 107.342 108.800 -0.035 0.000 2.149 292 G HA2 0.036 3.996 3.960 -0.000 0.000 0.235 292 G HA3 0.036 3.996 3.960 -0.000 0.000 0.235 292 G C 0.576 175.472 174.900 -0.007 0.000 1.018 292 G CA 0.336 45.424 45.100 -0.019 0.000 0.728 292 G HN 1.365 nan 8.290 nan 0.000 0.508 293 G N -1.335 107.460 108.800 -0.008 0.000 2.820 293 G HA2 0.829 4.789 3.960 -0.000 0.000 0.291 293 G HA3 0.829 4.789 3.960 -0.000 0.000 0.291 293 G C -0.419 174.486 174.900 0.009 0.000 1.323 293 G CA -1.132 43.973 45.100 0.010 0.000 1.055 293 G HN 0.641 nan 8.290 nan 0.000 0.520 294 L N -0.619 120.617 121.223 0.022 0.000 2.354 294 L HA 0.771 5.111 4.340 -0.000 0.000 0.264 294 L C -0.229 176.660 176.870 0.031 0.000 1.008 294 L CA -1.134 53.718 54.840 0.019 0.000 0.819 294 L CB 2.490 44.559 42.059 0.017 0.000 1.339 294 L HN 0.661 nan 8.230 nan 0.000 0.420 295 A N 0.919 123.755 122.820 0.026 0.000 2.476 295 A HA 0.663 4.983 4.320 -0.000 0.000 0.280 295 A C -0.748 176.846 177.584 0.016 0.000 1.081 295 A CA -0.358 51.701 52.037 0.037 0.000 0.753 295 A CB 1.729 20.760 19.000 0.051 0.000 1.248 295 A HN 0.570 nan 8.150 nan 0.000 0.424 296 T N 0.091 114.645 114.554 -0.001 0.000 2.901 296 T HA 0.585 4.935 4.350 -0.000 0.000 0.293 296 T C 1.296 175.962 174.700 -0.056 0.000 1.084 296 T CA 0.481 62.560 62.100 -0.035 0.000 1.008 296 T CB 1.495 70.328 68.868 -0.058 0.000 1.170 296 T HN 1.093 nan 8.240 nan 0.000 0.509 297 T N -0.626 113.873 114.554 -0.091 0.000 3.054 297 T HA 0.405 4.755 4.350 -0.000 0.000 0.259 297 T C 1.511 176.071 174.700 -0.232 0.000 1.092 297 T CA 1.120 63.153 62.100 -0.111 0.000 1.121 297 T CB 0.052 68.861 68.868 -0.098 0.000 0.912 297 T HN 1.330 nan 8.240 nan 0.000 0.489 298 G N 0.628 109.227 108.800 -0.335 0.000 2.705 298 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.193 298 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.193 298 G C 0.965 175.486 174.900 -0.631 0.000 1.015 298 G CA 0.182 44.820 45.100 -0.770 0.000 0.743 298 G HN 0.339 nan 8.290 nan 0.000 0.476 299 K N 0.212 120.402 120.400 -0.349 0.000 2.431 299 K HA 0.237 4.557 4.320 -0.000 0.000 0.213 299 K C 0.897 177.426 176.600 -0.118 0.000 1.258 299 K CA 0.957 57.121 56.287 -0.206 0.000 0.845 299 K CB 0.005 32.406 32.500 -0.165 0.000 1.498 299 K HN 0.583 nan 8.250 nan 0.000 0.451 300 E N 1.094 121.234 120.200 -0.100 0.000 2.232 300 E HA 0.541 4.891 4.350 -0.000 0.000 0.265 300 E C -0.856 175.714 176.600 -0.050 0.000 1.001 300 E CA -0.819 55.546 56.400 -0.060 0.000 0.870 300 E CB 1.464 31.137 29.700 -0.045 0.000 1.175 300 E HN 0.014 nan 8.360 nan 0.000 0.407 301 A N 1.891 124.695 122.820 -0.026 0.000 2.362 301 A HA 0.311 4.631 4.320 -0.000 0.000 0.276 301 A C 1.294 178.879 177.584 0.001 0.000 1.153 301 A CA -0.600 51.431 52.037 -0.011 0.000 0.813 301 A CB 0.419 19.420 19.000 0.002 0.000 1.081 301 A HN 0.494 nan 8.150 nan 0.000 0.507 302 V N 3.638 123.556 119.914 0.006 0.000 2.252 302 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 302 V C 2.415 178.530 176.094 0.035 0.000 1.071 302 V CA 2.591 64.901 62.300 0.017 0.000 1.050 302 V CB -1.029 30.812 31.823 0.030 0.000 0.654 302 V HN 0.874 nan 8.190 nan 0.000 0.448 303 L N -0.231 121.025 121.223 0.056 0.000 2.349 303 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 303 L C 1.857 178.768 176.870 0.068 0.000 1.130 303 L CA 1.229 56.119 54.840 0.085 0.000 0.791 303 L CB -0.569 41.558 42.059 0.112 0.000 0.918 303 L HN 0.428 nan 8.230 nan 0.000 0.444 304 D N -0.390 120.034 120.400 0.040 0.000 2.360 304 D HA 0.185 4.825 4.640 -0.000 0.000 0.210 304 D C 0.935 177.242 176.300 0.012 0.000 1.047 304 D CA 0.137 54.153 54.000 0.027 0.000 0.854 304 D CB 0.425 41.236 40.800 0.018 0.000 0.936 304 D HN 0.206 nan 8.370 nan 0.000 0.514 305 I N 1.446 122.020 120.570 0.006 0.000 2.710 305 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 305 I C 0.310 176.419 176.117 -0.012 0.000 1.181 305 I CA 0.003 61.298 61.300 -0.008 0.000 1.430 305 I CB 0.998 38.989 38.000 -0.014 0.000 1.367 305 I HN -0.333 nan 8.210 nan 0.000 0.577 306 V N 8.269 128.171 119.914 -0.021 0.000 2.320 306 V HA 0.185 4.305 4.120 -0.000 0.000 0.265 306 V C -2.028 174.042 176.094 -0.040 0.000 1.048 306 V CA -1.638 60.644 62.300 -0.030 0.000 0.865 306 V CB 0.337 32.143 31.823 -0.027 0.000 1.043 306 V HN 0.614 nan 8.190 nan 0.000 0.474 307 P HA 0.086 nan 4.420 nan 0.000 0.264 307 P C 0.942 178.207 177.300 -0.059 0.000 1.193 307 P CA 0.321 63.383 63.100 -0.063 0.000 0.763 307 P CB 0.623 32.272 31.700 -0.084 0.000 0.810 308 T N -1.652 112.872 114.554 -0.050 0.000 2.978 308 T HA 0.188 4.538 4.350 -0.000 0.000 0.248 308 T C 0.098 174.774 174.700 -0.041 0.000 1.018 308 T CA 0.137 62.213 62.100 -0.041 0.000 1.026 308 T CB 0.020 68.870 68.868 -0.030 0.000 1.032 308 T HN 0.342 nan 8.240 nan 0.000 0.485 309 D N -0.511 119.861 120.400 -0.046 0.000 2.879 309 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 309 D C 0.736 176.988 176.300 -0.080 0.000 1.171 309 D CA -0.764 53.211 54.000 -0.042 0.000 0.868 309 D CB 1.689 42.483 40.800 -0.010 0.000 1.598 309 D HN 0.007 nan 8.370 nan 0.000 0.497 310 I N 2.114 122.612 120.570 -0.120 0.000 2.315 310 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 310 I C 0.339 176.252 176.117 -0.340 0.000 1.125 310 I CA 1.482 62.636 61.300 -0.245 0.000 1.392 310 I CB 0.024 37.824 38.000 -0.334 0.000 1.065 310 I HN 0.526 nan 8.210 nan 0.000 0.424 311 H N -0.605 118.470 119.070 0.008 0.000 2.469 311 H HA 0.210 4.766 4.556 -0.000 0.000 0.286 311 H C 0.280 175.576 175.328 -0.053 0.000 1.106 311 H CA -0.415 55.638 56.048 0.008 0.000 1.055 311 H CB 0.095 29.898 29.762 0.068 0.000 1.618 311 H HN 0.355 nan 8.280 nan 0.000 0.559 312 Q N 1.816 121.608 119.800 -0.014 0.000 2.361 312 Q HA 0.087 4.427 4.340 -0.000 0.000 0.276 312 Q C -0.273 175.686 176.000 -0.069 0.000 1.022 312 Q CA -0.074 55.709 55.803 -0.035 0.000 0.898 312 Q CB 0.817 29.523 28.738 -0.053 0.000 1.246 312 Q HN 0.454 nan 8.270 nan 0.000 0.410 313 R N 1.204 121.673 120.500 -0.051 0.000 2.674 313 R HA 0.824 5.164 4.340 -0.000 0.000 0.266 313 R C -1.164 175.100 176.300 -0.060 0.000 1.016 313 R CA -0.421 55.638 56.100 -0.068 0.000 1.062 313 R CB 1.740 32.007 30.300 -0.055 0.000 1.142 313 R HN 0.706 nan 8.270 nan 0.000 0.517 314 A N 1.651 124.434 122.820 -0.061 0.000 2.566 314 A HA 0.512 4.832 4.320 -0.000 0.000 0.297 314 A C -2.793 174.780 177.584 -0.019 0.000 1.059 314 A CA -1.568 50.446 52.037 -0.039 0.000 0.691 314 A CB 1.722 20.697 19.000 -0.041 0.000 1.282 314 A HN 0.382 nan 8.150 nan 0.000 0.401 315 P HA 0.576 nan 4.420 nan 0.000 0.275 315 P C -0.721 176.594 177.300 0.025 0.000 1.228 315 P CA -0.047 63.071 63.100 0.029 0.000 0.786 315 P CB 0.800 32.505 31.700 0.008 0.000 0.927 316 I N 2.315 122.921 120.570 0.060 0.000 2.656 316 I HA 0.447 4.616 4.170 -0.000 0.000 0.292 316 I C -1.698 174.444 176.117 0.042 0.000 1.144 316 I CA -0.853 60.484 61.300 0.063 0.000 1.038 316 I CB 1.359 39.432 38.000 0.121 0.000 1.244 316 I HN 0.071 nan 8.210 nan 0.000 0.420 317 I N 8.161 128.748 120.570 0.028 0.000 2.478 317 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 317 I C -0.890 175.262 176.117 0.058 0.000 1.042 317 I CA -0.524 60.778 61.300 0.003 0.000 1.067 317 I CB 1.466 39.441 38.000 -0.042 0.000 1.233 317 I HN 0.464 nan 8.210 nan 0.000 0.431 318 L N 3.603 124.898 121.223 0.119 0.000 2.491 318 L HA 1.131 5.471 4.340 -0.000 0.000 0.254 318 L C -0.117 176.841 176.870 0.146 0.000 1.048 318 L CA -0.323 54.597 54.840 0.132 0.000 0.855 318 L CB 1.880 44.038 42.059 0.167 0.000 1.466 318 L HN 0.832 nan 8.230 nan 0.000 0.409 319 G N -0.639 108.225 108.800 0.108 0.000 2.270 319 G HA2 0.160 4.120 3.960 -0.000 0.000 0.268 319 G HA3 0.160 4.120 3.960 -0.000 0.000 0.268 319 G C -1.017 173.932 174.900 0.082 0.000 1.312 319 G CA -0.436 44.728 45.100 0.107 0.000 1.050 319 G HN 0.893 nan 8.290 nan 0.000 0.474 320 S N 2.952 118.708 115.700 0.094 0.000 2.558 320 S HA 0.280 4.750 4.470 -0.000 0.000 0.291 320 S C -0.584 174.059 174.600 0.073 0.000 1.306 320 S CA 0.294 58.542 58.200 0.080 0.000 1.056 320 S CB 1.419 64.679 63.200 0.099 0.000 0.836 320 S HN 0.588 nan 8.310 nan 0.000 0.504 321 P HA -0.161 nan 4.420 nan 0.000 0.215 321 P C 0.977 178.309 177.300 0.054 0.000 1.153 321 P CA 1.253 64.379 63.100 0.044 0.000 0.853 321 P CB 0.217 31.936 31.700 0.032 0.000 0.788 322 E N -0.190 120.051 120.200 0.068 0.000 2.047 322 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 322 E C 1.861 178.525 176.600 0.107 0.000 0.987 322 E CA 1.019 57.467 56.400 0.080 0.000 0.799 322 E CB -0.339 29.413 29.700 0.087 0.000 0.752 322 E HN 0.280 nan 8.360 nan 0.000 0.449 323 D N 0.344 120.830 120.400 0.144 0.000 2.144 323 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 323 D C 2.096 178.446 176.300 0.082 0.000 0.984 323 D CA 0.806 54.923 54.000 0.196 0.000 0.834 323 D CB -0.066 40.906 40.800 0.286 0.000 0.955 323 D HN 0.038 nan 8.370 nan 0.000 0.465 324 V N 0.983 120.923 119.914 0.044 0.000 2.379 324 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 324 V C 2.522 178.605 176.094 -0.019 0.000 1.044 324 V CA 1.600 63.887 62.300 -0.021 0.000 1.036 324 V CB -0.663 31.164 31.823 0.007 0.000 0.664 324 V HN 0.185 nan 8.190 nan 0.000 0.453 325 T N -0.514 114.052 114.554 0.019 0.000 2.788 325 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 325 T C 1.876 176.595 174.700 0.031 0.000 1.044 325 T CA 1.789 63.905 62.100 0.026 0.000 1.139 325 T CB -0.188 68.701 68.868 0.035 0.000 0.867 325 T HN 0.620 nan 8.240 nan 0.000 0.454 326 E N 0.269 120.498 120.200 0.048 0.000 2.085 326 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 326 E C 2.120 178.742 176.600 0.038 0.000 0.994 326 E CA 0.935 57.379 56.400 0.074 0.000 0.801 326 E CB -0.145 29.646 29.700 0.152 0.000 0.743 326 E HN 0.273 nan 8.360 nan 0.000 0.453 327 L N 0.761 121.931 121.223 -0.089 0.000 2.109 327 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 327 L C 2.105 178.985 176.870 0.016 0.000 1.086 327 L CA 1.329 56.046 54.840 -0.204 0.000 0.760 327 L CB -0.354 41.381 42.059 -0.540 0.000 0.910 327 L HN 0.207 nan 8.230 nan 0.000 0.437 328 L N -0.688 120.570 121.223 0.058 0.000 2.131 328 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 328 L C 2.411 179.361 176.870 0.133 0.000 1.092 328 L CA 1.375 56.292 54.840 0.127 0.000 0.759 328 L CB -0.473 41.615 42.059 0.048 0.000 0.903 328 L HN 0.357 nan 8.230 nan 0.000 0.435 329 E N 0.001 120.249 120.200 0.081 0.000 2.152 329 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 329 E C 2.252 178.903 176.600 0.085 0.000 0.983 329 E CA 0.854 57.298 56.400 0.073 0.000 0.818 329 E CB 0.036 29.767 29.700 0.052 0.000 0.758 329 E HN 0.514 nan 8.360 nan 0.000 0.467 330 I N 0.065 120.675 120.570 0.066 0.000 2.353 330 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 330 I C 1.824 177.999 176.117 0.097 0.000 1.119 330 I CA 0.897 62.234 61.300 0.063 0.000 1.417 330 I CB -0.182 37.799 38.000 -0.032 0.000 1.078 330 I HN 0.105 nan 8.210 nan 0.000 0.421 331 Y N 1.539 121.869 120.300 0.050 0.000 2.181 331 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 331 Y C 2.738 178.689 175.900 0.085 0.000 1.146 331 Y CA 1.592 59.715 58.100 0.037 0.000 1.164 331 Y CB -0.491 37.958 38.460 -0.018 0.000 0.982 331 Y HN 0.205 nan 8.280 nan 0.000 0.515 332 Q N -0.146 119.786 119.800 0.220 0.000 2.170 332 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 332 Q C 2.202 178.266 176.000 0.105 0.000 0.976 332 Q CA 1.516 57.400 55.803 0.134 0.000 0.858 332 Q CB -0.179 28.613 28.738 0.088 0.000 0.907 332 Q HN 0.403 nan 8.270 nan 0.000 0.433 333 K N 0.434 120.902 120.400 0.114 0.000 2.097 333 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 333 K C 0.701 177.263 176.600 -0.064 0.000 1.049 333 K CA 1.380 57.677 56.287 0.016 0.000 0.933 333 K CB 0.081 32.584 32.500 0.006 0.000 0.717 333 K HN 0.316 nan 8.250 nan 0.000 0.442 334 H N -0.136 118.939 119.070 0.007 0.000 2.505 334 H HA 0.340 4.896 4.556 -0.000 0.000 0.289 334 H C 0.295 175.648 175.328 0.042 0.000 1.052 334 H CA 0.027 56.081 56.048 0.011 0.000 1.156 334 H CB 0.252 30.006 29.762 -0.012 0.000 1.507 334 H HN 0.296 nan 8.280 nan 0.000 0.548 335 A N 0.000 122.908 122.820 0.147 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.103 52.037 0.111 0.000 0.836 335 A CB 0.000 19.044 19.000 0.073 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486