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 1kfa_1_I DATA FIRST_RESID 3 DATA SEQUENCE MLVESGGGLV KPGGSLKLSc AASGFTFSSY AMSWVRQTPE RRLEWVATIT DATA SEQUENCE TXRGYTFYPD SVKGRFTVSR DNARNTLNLQ MSSLRSEDTA MFYcTREGLL DATA SEQUENCE LDYFTMDYWG QGTSVTVSSX XXXXAKTTPP SVYPLAPXXX XXXXXMVTLG DATA SEQUENCE cLVKGYFPEP VTVTWNSGSL SSGVHTFPAV LQSDLYTLSS SVTVPSSSRP DATA SEQUENCE SETVTcNVAH PASSTKVDKK IVP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.329 176.300 0.049 0.000 1.140 3 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 3 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 4 L N 1.720 122.979 121.223 0.060 0.000 2.313 4 L HA 0.796 5.135 4.340 -0.002 0.000 0.283 4 L C -0.937 175.955 176.870 0.037 0.000 1.013 4 L CA -0.980 53.889 54.840 0.048 0.000 0.816 4 L CB 1.808 43.905 42.059 0.064 0.000 1.236 4 L HN 0.384 nan 8.230 nan 0.000 0.419 5 V N 2.621 122.537 119.914 0.002 0.000 2.376 5 V HA 0.303 4.422 4.120 -0.002 0.000 0.287 5 V C -0.218 175.888 176.094 0.020 0.000 1.015 5 V CA -0.654 61.653 62.300 0.012 0.000 0.834 5 V CB 1.691 33.511 31.823 -0.005 0.000 1.001 5 V HN 0.701 nan 8.190 nan 0.000 0.428 6 E N 2.744 122.974 120.200 0.051 0.000 2.318 6 E HA 0.786 5.135 4.350 -0.002 0.000 0.265 6 E C -0.012 176.633 176.600 0.074 0.000 1.069 6 E CA -0.241 56.225 56.400 0.110 0.000 0.893 6 E CB 1.556 31.358 29.700 0.170 0.000 1.076 6 E HN 0.850 nan 8.360 nan 0.000 0.414 7 S N -0.858 114.894 115.700 0.087 0.000 2.611 7 S HA 0.674 5.143 4.470 -0.002 0.000 0.268 7 S C 0.511 175.105 174.600 -0.010 0.000 1.156 7 S CA -0.463 57.748 58.200 0.019 0.000 0.817 7 S CB 1.292 64.491 63.200 -0.001 0.000 1.122 7 S HN 1.015 nan 8.310 nan 0.000 0.466 8 G N -0.280 108.488 108.800 -0.053 0.000 2.213 8 G HA2 0.060 4.019 3.960 -0.002 0.000 0.226 8 G HA3 0.060 4.019 3.960 -0.002 0.000 0.226 8 G C 0.834 175.657 174.900 -0.127 0.000 0.992 8 G CA 0.158 45.200 45.100 -0.097 0.000 0.632 8 G HN 1.819 nan 8.290 nan 0.000 0.511 9 G N 0.272 109.008 108.800 -0.106 0.000 2.464 9 G HA2 0.594 4.553 3.960 -0.002 0.000 0.231 9 G HA3 0.594 4.553 3.960 -0.002 0.000 0.231 9 G C 0.633 175.464 174.900 -0.116 0.000 1.267 9 G CA 1.218 46.249 45.100 -0.115 0.000 0.863 9 G HN 1.708 nan 8.290 nan 0.000 0.559 10 G N -0.350 108.379 108.800 -0.118 0.000 2.430 10 G HA2 0.523 4.482 3.960 -0.002 0.000 0.300 10 G HA3 0.523 4.482 3.960 -0.002 0.000 0.300 10 G C -1.776 173.074 174.900 -0.083 0.000 1.330 10 G CA -0.750 44.287 45.100 -0.104 0.000 0.813 10 G HN 1.192 nan 8.290 nan 0.000 0.487 11 L N 1.202 122.390 121.223 -0.059 0.000 2.265 11 L HA 0.766 5.105 4.340 -0.002 0.000 0.289 11 L C 0.000 176.872 176.870 0.003 0.000 1.033 11 L CA -0.847 53.986 54.840 -0.012 0.000 0.814 11 L CB 1.162 43.235 42.059 0.024 0.000 1.203 11 L HN 0.801 nan 8.230 nan 0.000 0.423 12 V N 2.127 122.046 119.914 0.008 0.000 2.769 12 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 12 V C -0.121 175.992 176.094 0.032 0.000 1.061 12 V CA -1.131 61.169 62.300 0.000 0.000 0.931 12 V CB 1.417 33.217 31.823 -0.038 0.000 1.010 12 V HN 0.701 nan 8.190 nan 0.000 0.433 13 K N 2.499 122.915 120.400 0.027 0.000 2.202 13 K HA 0.412 4.731 4.320 -0.002 0.000 0.264 13 K C -2.614 174.002 176.600 0.026 0.000 1.010 13 K CA -1.487 54.821 56.287 0.035 0.000 0.940 13 K CB 0.303 32.817 32.500 0.024 0.000 0.983 13 K HN 0.460 nan 8.250 nan 0.000 0.475 14 P HA -0.087 nan 4.420 nan 0.000 0.262 14 P C 0.562 177.873 177.300 0.017 0.000 1.182 14 P CA 1.054 64.171 63.100 0.030 0.000 0.761 14 P CB 0.470 32.188 31.700 0.030 0.000 0.795 15 G N 1.817 110.627 108.800 0.016 0.000 2.213 15 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.236 15 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.236 15 G C 0.662 175.560 174.900 -0.003 0.000 0.991 15 G CA -0.147 44.957 45.100 0.007 0.000 0.629 15 G HN 0.871 nan 8.290 nan 0.000 0.517 16 G N -0.115 108.681 108.800 -0.008 0.000 2.553 16 G HA2 0.692 4.651 3.960 -0.002 0.000 0.278 16 G HA3 0.692 4.651 3.960 -0.002 0.000 0.278 16 G C 0.308 175.181 174.900 -0.046 0.000 1.349 16 G CA 0.923 46.007 45.100 -0.026 0.000 1.037 16 G HN 1.742 nan 8.290 nan 0.000 0.508 17 S N -1.708 113.949 115.700 -0.071 0.000 2.549 17 S HA 0.727 5.196 4.470 -0.002 0.000 0.280 17 S C -1.278 173.233 174.600 -0.147 0.000 1.109 17 S CA -0.742 57.391 58.200 -0.112 0.000 0.905 17 S CB 2.094 65.235 63.200 -0.098 0.000 1.081 17 S HN 0.753 nan 8.310 nan 0.000 0.477 18 L N 0.972 122.061 121.223 -0.223 0.000 2.393 18 L HA 0.707 5.047 4.340 -0.002 0.000 0.260 18 L C -1.181 175.499 176.870 -0.317 0.000 1.002 18 L CA -0.478 54.211 54.840 -0.252 0.000 0.818 18 L CB 2.233 44.118 42.059 -0.290 0.000 1.369 18 L HN 0.975 nan 8.230 nan 0.000 0.412 19 K N 3.596 123.832 120.400 -0.273 0.000 2.450 19 K HA 0.594 4.913 4.320 -0.002 0.000 0.257 19 K C -1.684 174.744 176.600 -0.287 0.000 0.953 19 K CA -0.619 55.499 56.287 -0.281 0.000 0.844 19 K CB 1.053 33.444 32.500 -0.182 0.000 1.103 19 K HN 0.449 nan 8.250 nan 0.000 0.429 20 L N 1.854 122.832 121.223 -0.408 0.000 2.375 20 L HA 0.486 4.826 4.340 -0.002 0.000 0.268 20 L C 0.178 176.976 176.870 -0.121 0.000 1.058 20 L CA -0.170 54.463 54.840 -0.345 0.000 0.803 20 L CB 1.547 43.206 42.059 -0.666 0.000 1.212 20 L HN 0.656 nan 8.230 nan 0.000 0.451 21 S N 0.083 115.840 115.700 0.095 0.000 2.570 21 S HA 0.684 5.153 4.470 -0.002 0.000 0.286 21 S C -1.469 173.326 174.600 0.324 0.000 1.099 21 S CA -0.542 57.782 58.200 0.207 0.000 0.913 21 S CB 1.317 64.557 63.200 0.067 0.000 1.085 21 S HN 0.754 nan 8.310 nan 0.000 0.480 22 c N 4.016 122.756 118.600 0.234 0.000 2.571 22 c HA 0.814 5.383 4.570 -0.002 0.000 0.343 22 c C 0.016 174.074 174.090 -0.053 0.000 1.082 22 c CA -0.399 55.968 56.329 0.064 0.000 1.339 22 c CB -0.716 41.718 42.510 -0.127 0.000 1.893 22 c HN 0.997 nan 8.230 nan 0.000 0.445 23 A N 4.552 127.327 122.820 -0.076 0.000 2.362 23 A HA 0.788 5.107 4.320 -0.002 0.000 0.276 23 A C 0.323 177.795 177.584 -0.187 0.000 1.153 23 A CA 0.319 52.261 52.037 -0.159 0.000 0.813 23 A CB 0.499 19.432 19.000 -0.112 0.000 1.081 23 A HN 1.932 nan 8.150 nan 0.000 0.507 24 A N 2.347 124.963 122.820 -0.341 0.000 2.350 24 A HA 0.882 5.201 4.320 -0.002 0.000 0.324 24 A C 0.065 177.441 177.584 -0.345 0.000 1.118 24 A CA 0.118 51.981 52.037 -0.290 0.000 0.783 24 A CB 1.084 19.892 19.000 -0.321 0.000 1.236 24 A HN 2.181 nan 8.150 nan 0.000 0.457 25 S N -0.211 115.350 115.700 -0.233 0.000 2.565 25 S HA 0.721 5.190 4.470 -0.002 0.000 0.269 25 S C 0.221 174.763 174.600 -0.097 0.000 1.153 25 S CA 0.157 58.221 58.200 -0.228 0.000 0.835 25 S CB 1.032 64.150 63.200 -0.138 0.000 1.122 25 S HN 2.649 nan 8.310 nan 0.000 0.462 26 G N 0.259 109.010 108.800 -0.081 0.000 2.144 26 G HA2 0.126 4.085 3.960 -0.002 0.000 0.218 26 G HA3 0.126 4.085 3.960 -0.002 0.000 0.218 26 G C -0.214 174.809 174.900 0.206 0.000 0.988 26 G CA 0.455 45.585 45.100 0.051 0.000 0.659 26 G HN 2.166 nan 8.290 nan 0.000 0.522 27 F N -3.026 116.898 119.950 -0.044 0.000 2.878 27 F HA 0.597 5.123 4.527 -0.002 0.000 0.322 27 F C -0.317 175.535 175.800 0.087 0.000 1.154 27 F CA -0.811 57.191 58.000 0.002 0.000 0.896 27 F CB 0.205 39.145 39.000 -0.100 0.000 1.313 27 F HN 0.096 nan 8.300 nan 0.000 0.451 28 T N 3.212 117.924 114.554 0.263 0.000 2.848 28 T HA 0.112 4.461 4.350 -0.002 0.000 0.283 28 T C 0.642 175.506 174.700 0.273 0.000 0.919 28 T CA 0.015 62.227 62.100 0.187 0.000 1.071 28 T CB -0.278 68.737 68.868 0.246 0.000 0.912 28 T HN 0.574 nan 8.240 nan 0.000 0.570 29 F N 3.745 123.527 119.950 -0.279 0.000 2.126 29 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 29 F C 2.478 178.364 175.800 0.144 0.000 1.096 29 F CA 1.932 59.830 58.000 -0.170 0.000 1.255 29 F CB -0.423 38.400 39.000 -0.295 0.000 0.997 29 F HN 0.568 nan 8.300 nan 0.000 0.479 30 S N -0.841 114.872 115.700 0.023 0.000 2.447 30 S HA -0.103 4.366 4.470 -0.002 0.000 0.233 30 S C 1.509 176.084 174.600 -0.041 0.000 1.006 30 S CA 0.741 58.894 58.200 -0.078 0.000 0.957 30 S CB -1.086 62.127 63.200 0.021 0.000 0.773 30 S HN 0.418 nan 8.310 nan 0.000 0.507 31 S N -0.162 115.569 115.700 0.053 0.000 2.552 31 S HA 0.470 4.939 4.470 -0.002 0.000 0.246 31 S C -0.720 173.760 174.600 -0.199 0.000 1.019 31 S CA -0.837 57.325 58.200 -0.064 0.000 1.045 31 S CB -0.749 62.392 63.200 -0.098 0.000 0.784 31 S HN 0.508 nan 8.310 nan 0.000 0.453 32 Y N 0.480 120.755 120.300 -0.043 0.000 2.470 32 Y HA 0.628 5.178 4.550 -0.002 0.000 0.341 32 Y C 0.131 175.977 175.900 -0.089 0.000 1.021 32 Y CA -1.114 56.966 58.100 -0.033 0.000 1.025 32 Y CB 1.606 40.109 38.460 0.072 0.000 1.266 32 Y HN 0.288 nan 8.280 nan 0.000 0.448 33 A N 4.479 127.361 122.820 0.104 0.000 2.340 33 A HA 0.770 5.089 4.320 -0.002 0.000 0.268 33 A C -0.521 177.118 177.584 0.092 0.000 1.100 33 A CA -0.312 51.778 52.037 0.089 0.000 0.803 33 A CB 0.309 19.398 19.000 0.148 0.000 1.043 33 A HN 0.622 nan 8.150 nan 0.000 0.488 34 M N 0.998 120.627 119.600 0.049 0.000 2.591 34 M HA 0.571 5.050 4.480 -0.002 0.000 0.306 34 M C -0.417 175.878 176.300 -0.008 0.000 1.190 34 M CA -0.309 54.998 55.300 0.013 0.000 0.889 34 M CB 1.646 34.258 32.600 0.021 0.000 1.728 34 M HN 0.653 nan 8.290 nan 0.000 0.458 35 S N 0.001 115.651 115.700 -0.082 0.000 2.627 35 S HA 0.725 5.194 4.470 -0.002 0.000 0.283 35 S C -1.918 172.597 174.600 -0.142 0.000 1.127 35 S CA -0.742 57.448 58.200 -0.016 0.000 0.863 35 S CB 1.805 65.056 63.200 0.085 0.000 1.121 35 S HN 0.642 nan 8.310 nan 0.000 0.479 36 W N 1.078 122.393 121.300 0.025 0.000 2.600 36 W HA 0.699 5.358 4.660 -0.002 0.000 0.325 36 W C -1.002 175.531 176.519 0.023 0.000 1.034 36 W CA -0.453 56.926 57.345 0.056 0.000 1.226 36 W CB 1.470 30.992 29.460 0.104 0.000 1.379 36 W HN 0.362 nan 8.180 nan 0.000 0.466 37 V N 4.247 124.321 119.914 0.267 0.000 2.823 37 V HA 0.613 4.732 4.120 -0.002 0.000 0.312 37 V C -0.204 176.011 176.094 0.201 0.000 1.072 37 V CA -1.344 61.062 62.300 0.176 0.000 0.937 37 V CB 1.971 33.825 31.823 0.053 0.000 1.013 37 V HN 0.563 nan 8.190 nan 0.000 0.430 38 R N 2.788 123.300 120.500 0.020 0.000 2.778 38 R HA 0.754 5.093 4.340 -0.002 0.000 0.277 38 R C -0.916 175.397 176.300 0.021 0.000 0.977 38 R CA -0.872 55.106 56.100 -0.204 0.000 0.950 38 R CB 2.146 31.941 30.300 -0.842 0.000 1.165 38 R HN 0.667 nan 8.270 nan 0.000 0.474 39 Q N 2.261 122.108 119.800 0.078 0.000 2.381 39 Q HA 0.173 4.512 4.340 -0.002 0.000 0.263 39 Q C -0.730 175.308 176.000 0.064 0.000 1.030 39 Q CA -0.623 55.260 55.803 0.133 0.000 0.772 39 Q CB 1.636 30.536 28.738 0.270 0.000 1.232 39 Q HN 0.830 nan 8.270 nan 0.000 0.476 40 T N 1.090 115.669 114.554 0.042 0.000 2.855 40 T HA 0.137 4.486 4.350 -0.002 0.000 0.322 40 T C -1.808 172.930 174.700 0.063 0.000 1.088 40 T CA -1.030 61.096 62.100 0.044 0.000 1.104 40 T CB 0.569 69.463 68.868 0.044 0.000 0.996 40 T HN 0.441 nan 8.240 nan 0.000 0.549 41 P HA 0.005 nan 4.420 nan 0.000 0.228 41 P C 0.712 178.054 177.300 0.070 0.000 1.151 41 P CA 0.713 63.859 63.100 0.078 0.000 0.770 41 P CB 0.002 31.758 31.700 0.093 0.000 0.786 42 E N -1.154 119.083 120.200 0.061 0.000 2.489 42 E HA 0.078 4.427 4.350 -0.002 0.000 0.193 42 E C 0.541 177.171 176.600 0.049 0.000 1.057 42 E CA 0.032 56.464 56.400 0.053 0.000 0.866 42 E CB -0.264 29.464 29.700 0.048 0.000 0.916 42 E HN -0.094 nan 8.360 nan 0.000 0.500 43 R N -0.162 120.371 120.500 0.055 0.000 3.908 43 R HA -0.165 4.174 4.340 -0.002 0.000 0.381 43 R C -0.629 175.699 176.300 0.047 0.000 1.135 43 R CA 0.426 56.556 56.100 0.051 0.000 0.990 43 R CB -2.139 28.184 30.300 0.038 0.000 1.557 43 R HN 0.229 nan 8.270 nan 0.000 0.535 44 R N 0.592 121.124 120.500 0.053 0.000 2.308 44 R HA 0.420 4.759 4.340 -0.002 0.000 0.305 44 R C 0.395 176.738 176.300 0.073 0.000 1.053 44 R CA -0.530 55.603 56.100 0.056 0.000 0.957 44 R CB 0.719 31.050 30.300 0.052 0.000 1.022 44 R HN -0.030 nan 8.270 nan 0.000 0.461 45 L N 3.378 124.655 121.223 0.089 0.000 2.276 45 L HA 0.290 4.629 4.340 -0.002 0.000 0.286 45 L C 0.023 176.975 176.870 0.136 0.000 1.061 45 L CA 0.093 55.014 54.840 0.135 0.000 0.807 45 L CB 0.906 43.069 42.059 0.174 0.000 1.177 45 L HN 0.493 nan 8.230 nan 0.000 0.429 46 E N 2.888 123.166 120.200 0.131 0.000 2.265 46 E HA 0.099 4.448 4.350 -0.002 0.000 0.262 46 E C -1.433 175.263 176.600 0.160 0.000 0.889 46 E CA -0.780 55.699 56.400 0.132 0.000 0.789 46 E CB 1.878 31.619 29.700 0.070 0.000 1.221 46 E HN 0.425 nan 8.360 nan 0.000 0.414 47 W N 4.069 125.391 121.300 0.036 0.000 2.231 47 W HA 0.077 4.736 4.660 -0.002 0.000 0.341 47 W C -0.170 176.382 176.519 0.055 0.000 1.298 47 W CA 0.369 57.726 57.345 0.020 0.000 1.266 47 W CB 0.646 30.099 29.460 -0.012 0.000 1.172 47 W HN 0.348 nan 8.180 nan 0.000 0.568 48 V N 4.558 124.027 119.914 -0.741 0.000 3.426 48 V HA 0.502 4.621 4.120 -0.002 0.000 0.271 48 V C 0.305 175.957 176.094 -0.738 0.000 1.530 48 V CA 0.532 62.484 62.300 -0.580 0.000 1.021 48 V CB -0.356 31.466 31.823 -0.003 0.000 0.824 48 V HN 0.876 nan 8.190 nan 0.000 0.432 49 A N -1.034 121.158 122.820 -1.046 0.000 2.571 49 A HA 0.658 4.977 4.320 -0.002 0.000 0.296 49 A C -0.730 176.703 177.584 -0.251 0.000 1.005 49 A CA -0.148 51.513 52.037 -0.626 0.000 0.682 49 A CB 1.161 20.127 19.000 -0.057 0.000 1.292 49 A HN -0.033 nan 8.150 nan 0.000 0.420 50 T N 1.170 115.450 114.554 -0.458 0.000 2.993 50 T HA 0.627 4.976 4.350 -0.002 0.000 0.312 50 T C -1.115 173.327 174.700 -0.429 0.000 1.115 50 T CA -0.191 61.684 62.100 -0.376 0.000 1.027 50 T CB 1.353 69.822 68.868 -0.666 0.000 1.116 50 T HN 1.026 nan 8.240 nan 0.000 0.464 51 I N 1.725 122.220 120.570 -0.125 0.000 2.509 51 I HA 0.557 4.726 4.170 -0.002 0.000 0.293 51 I C -0.069 176.101 176.117 0.088 0.000 1.020 51 I CA -0.276 61.005 61.300 -0.031 0.000 1.088 51 I CB 1.899 39.913 38.000 0.022 0.000 1.267 51 I HN 0.500 nan 8.210 nan 0.000 0.430 52 T N 4.607 119.261 114.554 0.167 0.000 2.899 52 T HA 0.191 4.540 4.350 -0.002 0.000 0.284 52 T C 0.358 175.119 174.700 0.100 0.000 1.004 52 T CA -0.062 62.166 62.100 0.214 0.000 1.043 52 T CB 1.160 70.247 68.868 0.365 0.000 1.013 52 T HN 0.699 nan 8.240 nan 0.000 0.518 56 G N 0.831 109.700 108.800 0.115 0.000 2.176 56 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.232 56 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.232 56 G C -0.174 174.826 174.900 0.167 0.000 0.986 56 G CA 0.289 45.460 45.100 0.119 0.000 0.643 56 G HN 0.266 nan 8.290 nan 0.000 0.522 57 Y N 2.020 122.385 120.300 0.108 0.000 2.480 57 Y HA 0.537 5.086 4.550 -0.002 0.000 0.338 57 Y C 0.354 176.370 175.900 0.194 0.000 1.220 57 Y CA 0.998 59.186 58.100 0.147 0.000 1.430 57 Y CB 1.016 39.568 38.460 0.152 0.000 1.311 57 Y HN 0.089 nan 8.280 nan 0.000 0.575 58 T N 7.727 121.859 114.554 -0.702 0.000 2.912 58 T HA 0.616 4.965 4.350 -0.002 0.000 0.299 58 T C -1.723 172.633 174.700 -0.573 0.000 1.052 58 T CA -0.444 61.349 62.100 -0.511 0.000 0.996 58 T CB 0.595 69.349 68.868 -0.190 0.000 1.070 58 T HN 0.514 nan 8.240 nan 0.000 0.465 59 F N 1.214 120.745 119.950 -0.698 0.000 2.641 59 F HA 0.833 5.359 4.527 -0.002 0.000 0.308 59 F C -2.134 173.437 175.800 -0.381 0.000 1.105 59 F CA -1.358 56.428 58.000 -0.358 0.000 0.964 59 F CB 1.102 40.050 39.000 -0.087 0.000 1.294 59 F HN 0.465 nan 8.300 nan 0.000 0.442 60 Y N 0.289 120.703 120.300 0.191 0.000 2.677 60 Y HA 0.772 5.321 4.550 -0.002 0.000 0.334 60 Y C -2.727 173.195 175.900 0.036 0.000 1.154 60 Y CA -2.750 55.266 58.100 -0.140 0.000 1.070 60 Y CB 1.283 39.606 38.460 -0.228 0.000 1.294 60 Y HN 0.442 nan 8.280 nan 0.000 0.475 61 P HA 0.203 nan 4.420 nan 0.000 0.285 61 P C -0.419 176.902 177.300 0.036 0.000 1.269 61 P CA -0.287 62.908 63.100 0.159 0.000 0.844 61 P CB 1.804 33.574 31.700 0.116 0.000 1.094 62 D N 0.586 121.021 120.400 0.058 0.000 2.133 62 D HA -0.192 4.447 4.640 -0.002 0.000 0.192 62 D C 1.922 178.175 176.300 -0.078 0.000 1.001 62 D CA 2.277 56.276 54.000 -0.001 0.000 0.844 62 D CB -0.885 39.928 40.800 0.020 0.000 0.944 62 D HN 0.494 nan 8.370 nan 0.000 0.447 63 S N -0.485 115.164 115.700 -0.085 0.000 2.488 63 S HA -0.130 4.339 4.470 -0.002 0.000 0.246 63 S C 1.757 176.194 174.600 -0.272 0.000 0.992 63 S CA 0.916 59.035 58.200 -0.136 0.000 0.963 63 S CB -0.114 63.024 63.200 -0.103 0.000 0.754 63 S HN 0.149 nan 8.310 nan 0.000 0.519 64 V N 0.305 120.008 119.914 -0.352 0.000 3.604 64 V HA 0.230 4.349 4.120 -0.002 0.000 0.277 64 V C 0.612 176.385 176.094 -0.534 0.000 1.399 64 V CA -0.255 61.657 62.300 -0.647 0.000 1.034 64 V CB 0.085 31.439 31.823 -0.782 0.000 0.824 64 V HN 0.333 nan 8.190 nan 0.000 0.439 65 K N 0.912 121.113 120.400 -0.332 0.000 2.485 65 K HA 0.268 4.587 4.320 -0.002 0.000 0.277 65 K C 1.286 177.740 176.600 -0.242 0.000 0.990 65 K CA 0.978 57.089 56.287 -0.294 0.000 0.994 65 K CB 0.218 32.635 32.500 -0.138 0.000 0.906 65 K HN 0.420 nan 8.250 nan 0.000 0.488 66 G N 2.316 110.974 108.800 -0.238 0.000 2.162 66 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.260 66 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.260 66 G C 0.726 175.555 174.900 -0.119 0.000 0.976 66 G CA 0.690 45.703 45.100 -0.146 0.000 0.655 66 G HN 0.728 nan 8.290 nan 0.000 0.533 67 R N -1.941 118.473 120.500 -0.144 0.000 2.561 67 R HA 0.362 4.701 4.340 -0.002 0.000 0.213 67 R C -0.074 176.415 176.300 0.315 0.000 0.885 67 R CA 0.078 56.193 56.100 0.025 0.000 1.002 67 R CB 0.580 30.859 30.300 -0.034 0.000 1.432 67 R HN 0.227 nan 8.270 nan 0.000 0.651 68 F N 0.696 120.465 119.950 -0.302 0.000 2.522 68 F HA 0.501 5.027 4.527 -0.002 0.000 0.324 68 F C -0.070 175.533 175.800 -0.329 0.000 1.077 68 F CA -1.275 56.554 58.000 -0.283 0.000 0.944 68 F CB 2.151 41.015 39.000 -0.227 0.000 1.175 68 F HN -0.304 nan 8.300 nan 0.000 0.468 69 T N 2.253 116.829 114.554 0.036 0.000 2.949 69 T HA 0.472 4.821 4.350 -0.002 0.000 0.300 69 T C -0.735 174.054 174.700 0.149 0.000 0.988 69 T CA -0.531 61.641 62.100 0.120 0.000 0.993 69 T CB 1.465 70.354 68.868 0.035 0.000 0.984 69 T HN 0.218 nan 8.240 nan 0.000 0.442 70 V N 3.607 123.691 119.914 0.283 0.000 2.607 70 V HA 0.808 4.927 4.120 -0.002 0.000 0.289 70 V C 0.391 176.572 176.094 0.145 0.000 1.053 70 V CA -0.459 61.947 62.300 0.177 0.000 0.996 70 V CB 1.343 33.242 31.823 0.126 0.000 0.995 70 V HN 1.089 nan 8.190 nan 0.000 0.476 71 S N 4.413 120.209 115.700 0.159 0.000 2.570 71 S HA 0.827 5.296 4.470 -0.002 0.000 0.270 71 S C -1.000 173.711 174.600 0.184 0.000 1.149 71 S CA -1.185 57.097 58.200 0.137 0.000 0.837 71 S CB 2.397 65.657 63.200 0.100 0.000 1.124 71 S HN 0.954 nan 8.310 nan 0.000 0.465 72 R N 0.488 121.089 120.500 0.169 0.000 2.628 72 R HA 0.607 4.946 4.340 -0.002 0.000 0.288 72 R C -1.901 174.528 176.300 0.214 0.000 0.980 72 R CA -0.651 55.594 56.100 0.241 0.000 0.891 72 R CB 1.734 32.141 30.300 0.180 0.000 1.188 72 R HN 0.635 nan 8.270 nan 0.000 0.450 73 D N 2.706 123.261 120.400 0.259 0.000 2.477 73 D HA 0.158 4.797 4.640 -0.002 0.000 0.239 73 D C -0.286 176.156 176.300 0.237 0.000 1.102 73 D CA -0.331 53.773 54.000 0.174 0.000 0.901 73 D CB 0.709 41.566 40.800 0.095 0.000 1.026 73 D HN 0.733 nan 8.370 nan 0.000 0.515 74 N N 1.449 120.296 118.700 0.246 0.000 2.348 74 N HA -0.178 4.561 4.740 -0.002 0.000 0.185 74 N C 1.715 177.319 175.510 0.157 0.000 1.019 74 N CA 0.783 53.999 53.050 0.278 0.000 0.880 74 N CB 0.376 38.960 38.487 0.162 0.000 0.965 74 N HN 0.408 nan 8.380 nan 0.000 0.437 75 A N 1.929 124.803 122.820 0.091 0.000 1.835 75 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 75 A C 1.909 179.497 177.584 0.005 0.000 1.199 75 A CA 1.161 53.223 52.037 0.041 0.000 0.615 75 A CB -0.372 18.646 19.000 0.029 0.000 0.838 75 A HN 0.223 nan 8.150 nan 0.000 0.444 76 R N -0.507 119.986 120.500 -0.012 0.000 2.328 76 R HA 0.063 4.402 4.340 -0.002 0.000 0.200 76 R C -0.389 175.817 176.300 -0.158 0.000 0.983 76 R CA 0.364 56.424 56.100 -0.066 0.000 1.062 76 R CB -0.334 29.934 30.300 -0.054 0.000 0.956 76 R HN 0.578 nan 8.270 nan 0.000 0.479 77 N N 0.635 119.235 118.700 -0.166 0.000 2.725 77 N HA -0.140 4.599 4.740 -0.002 0.000 0.251 77 N C -1.333 173.586 175.510 -0.985 0.000 1.031 77 N CA 1.402 54.131 53.050 -0.536 0.000 0.720 77 N CB -0.906 37.298 38.487 -0.471 0.000 0.930 77 N HN 0.171 nan 8.380 nan 0.000 0.543 78 T N 0.056 114.301 114.554 -0.516 0.000 2.887 78 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 78 T C -0.140 174.623 174.700 0.105 0.000 1.021 78 T CA -0.668 61.255 62.100 -0.296 0.000 1.000 78 T CB 2.349 71.165 68.868 -0.087 0.000 1.034 78 T HN 0.160 nan 8.240 nan 0.000 0.467 79 L N 3.339 124.676 121.223 0.191 0.000 2.333 79 L HA 0.568 4.907 4.340 -0.002 0.000 0.280 79 L C -0.949 176.176 176.870 0.424 0.000 1.004 79 L CA -0.701 54.375 54.840 0.394 0.000 0.820 79 L CB 1.109 43.377 42.059 0.350 0.000 1.247 79 L HN 0.637 nan 8.230 nan 0.000 0.416 80 N N 4.559 123.493 118.700 0.390 0.000 2.457 80 N HA 0.567 5.306 4.740 -0.002 0.000 0.290 80 N C -1.498 174.080 175.510 0.113 0.000 1.232 80 N CA -0.599 52.609 53.050 0.263 0.000 0.852 80 N CB 2.796 41.341 38.487 0.097 0.000 1.313 80 N HN 0.367 nan 8.380 nan 0.000 0.522 81 L N 1.661 122.713 121.223 -0.286 0.000 2.518 81 L HA 0.233 4.572 4.340 -0.002 0.000 0.262 81 L C -1.018 175.542 176.870 -0.516 0.000 0.982 81 L CA -0.462 54.017 54.840 -0.602 0.000 0.873 81 L CB 1.339 42.519 42.059 -1.466 0.000 1.198 81 L HN 0.444 nan 8.230 nan 0.000 0.427 82 Q N 4.596 124.197 119.800 -0.332 0.000 2.294 82 Q HA 0.601 4.940 4.340 -0.002 0.000 0.257 82 Q C -1.269 174.481 176.000 -0.416 0.000 0.955 82 Q CA 0.519 56.139 55.803 -0.304 0.000 0.936 82 Q CB 0.953 29.594 28.738 -0.161 0.000 1.188 82 Q HN 0.689 nan 8.270 nan 0.000 0.420 83 M N 2.276 121.566 119.600 -0.516 0.000 2.294 83 M HA 0.531 5.010 4.480 -0.002 0.000 0.335 83 M C -0.695 175.445 176.300 -0.266 0.000 1.079 83 M CA -0.470 54.440 55.300 -0.650 0.000 0.982 83 M CB 2.269 34.269 32.600 -1.000 0.000 1.651 83 M HN 0.528 nan 8.290 nan 0.000 0.437 84 S N 0.262 115.927 115.700 -0.059 0.000 2.599 84 S HA 0.499 4.968 4.470 -0.002 0.000 0.287 84 S C -0.169 174.464 174.600 0.054 0.000 1.105 84 S CA -0.816 57.375 58.200 -0.015 0.000 0.899 84 S CB 1.919 65.110 63.200 -0.016 0.000 1.100 84 S HN 0.787 nan 8.310 nan 0.000 0.482 85 S N 0.529 116.241 115.700 0.020 0.000 3.631 85 S HA -0.151 4.318 4.470 -0.002 0.000 0.366 85 S C 0.146 174.782 174.600 0.060 0.000 0.993 85 S CA 0.145 58.362 58.200 0.028 0.000 1.167 85 S CB -1.737 61.475 63.200 0.019 0.000 0.909 85 S HN 0.553 nan 8.310 nan 0.000 0.478 86 L N 0.801 122.057 121.223 0.055 0.000 2.506 86 L HA 0.223 4.562 4.340 -0.002 0.000 0.281 86 L C 1.150 178.062 176.870 0.070 0.000 1.228 86 L CA 0.645 55.535 54.840 0.083 0.000 0.850 86 L CB 0.289 42.365 42.059 0.027 0.000 1.110 86 L HN 0.332 nan 8.230 nan 0.000 0.496 87 R N 0.096 120.650 120.500 0.090 0.000 2.807 87 R HA 0.235 4.574 4.340 -0.002 0.000 0.276 87 R C 0.974 177.323 176.300 0.082 0.000 0.979 87 R CA -0.179 55.963 56.100 0.068 0.000 0.928 87 R CB 1.819 32.151 30.300 0.053 0.000 1.191 87 R HN 0.764 nan 8.270 nan 0.000 0.471 88 S N 0.954 116.696 115.700 0.071 0.000 2.374 88 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 88 S C 1.360 176.015 174.600 0.093 0.000 1.037 88 S CA 1.761 60.011 58.200 0.083 0.000 1.024 88 S CB -0.223 63.019 63.200 0.070 0.000 0.861 88 S HN 0.786 nan 8.310 nan 0.000 0.456 89 E N 1.272 121.519 120.200 0.079 0.000 2.515 89 E HA -0.114 4.235 4.350 -0.002 0.000 0.201 89 E C 0.588 177.251 176.600 0.105 0.000 1.071 89 E CA 0.828 57.275 56.400 0.079 0.000 0.880 89 E CB -0.469 29.264 29.700 0.055 0.000 0.828 89 E HN 0.534 nan 8.360 nan 0.000 0.540 90 D N 1.821 122.306 120.400 0.141 0.000 2.234 90 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 90 D C 0.745 177.204 176.300 0.265 0.000 0.962 90 D CA 0.984 55.120 54.000 0.227 0.000 0.855 90 D CB -0.140 40.827 40.800 0.279 0.000 0.951 90 D HN 0.316 nan 8.370 nan 0.000 0.500 91 T N -0.122 114.550 114.554 0.198 0.000 2.866 91 T HA 0.336 4.685 4.350 -0.002 0.000 0.293 91 T C -0.085 174.719 174.700 0.174 0.000 1.005 91 T CA 0.124 62.343 62.100 0.199 0.000 1.162 91 T CB 0.536 69.493 68.868 0.149 0.000 0.968 91 T HN 0.150 nan 8.240 nan 0.000 0.530 92 A N 4.032 126.979 122.820 0.211 0.000 2.452 92 A HA 0.575 4.894 4.320 -0.002 0.000 0.294 92 A C -0.774 176.890 177.584 0.133 0.000 1.010 92 A CA -0.889 51.197 52.037 0.082 0.000 0.613 92 A CB 0.752 19.689 19.000 -0.104 0.000 1.363 92 A HN 1.053 nan 8.150 nan 0.000 0.463 93 M N 1.270 120.900 119.600 0.050 0.000 2.108 93 M HA 0.647 5.126 4.480 -0.002 0.000 0.347 93 M C -1.784 174.526 176.300 0.017 0.000 1.326 93 M CA -0.309 55.014 55.300 0.040 0.000 1.126 93 M CB -0.914 31.677 32.600 -0.017 0.000 1.606 93 M HN 0.375 nan 8.290 nan 0.000 0.462 94 F N 5.632 125.591 119.950 0.015 0.000 2.411 94 F HA 0.413 4.939 4.527 -0.002 0.000 0.350 94 F C -0.761 175.161 175.800 0.204 0.000 1.114 94 F CA 0.096 58.210 58.000 0.190 0.000 1.135 94 F CB 0.353 39.458 39.000 0.174 0.000 1.120 94 F HN 0.457 nan 8.300 nan 0.000 0.495 95 Y N 1.525 122.088 120.300 0.439 0.000 2.487 95 Y HA 0.559 5.108 4.550 -0.002 0.000 0.337 95 Y C 0.155 176.072 175.900 0.029 0.000 1.076 95 Y CA -1.317 56.953 58.100 0.283 0.000 1.115 95 Y CB 1.489 40.156 38.460 0.345 0.000 1.235 95 Y HN 0.661 nan 8.280 nan 0.000 0.468 96 c N 0.071 118.595 118.600 -0.126 0.000 2.391 96 c HA 0.981 5.550 4.570 -0.002 0.000 0.339 96 c C 0.059 173.958 174.090 -0.318 0.000 1.205 96 c CA -0.629 55.326 56.329 -0.623 0.000 1.937 96 c CB 0.459 42.365 42.510 -1.005 0.000 2.341 96 c HN 0.943 nan 8.230 nan 0.000 0.516 97 T N -0.531 113.790 114.554 -0.387 0.000 2.864 97 T HA 0.654 5.003 4.350 -0.002 0.000 0.299 97 T C -1.031 173.530 174.700 -0.232 0.000 1.166 97 T CA -0.665 61.205 62.100 -0.384 0.000 1.007 97 T CB 1.621 70.037 68.868 -0.753 0.000 1.219 97 T HN 1.102 nan 8.240 nan 0.000 0.506 98 R N 0.558 120.949 120.500 -0.181 0.000 2.514 98 R HA 0.378 4.717 4.340 -0.002 0.000 0.301 98 R C -0.775 175.481 176.300 -0.073 0.000 0.962 98 R CA -0.584 55.443 56.100 -0.123 0.000 0.882 98 R CB 1.024 31.164 30.300 -0.268 0.000 1.143 98 R HN 0.617 nan 8.270 nan 0.000 0.452 99 E N 3.537 123.753 120.200 0.028 0.000 1.865 99 E HA 0.070 4.419 4.350 -0.002 0.000 0.269 99 E C 0.792 177.466 176.600 0.124 0.000 1.177 99 E CA 0.019 56.461 56.400 0.071 0.000 0.932 99 E CB 1.247 31.018 29.700 0.118 0.000 1.066 99 E HN 0.949 nan 8.360 nan 0.000 0.405 100 G N 3.323 112.166 108.800 0.072 0.000 2.459 100 G HA2 -0.213 3.747 3.960 -0.002 0.000 0.217 100 G HA3 -0.213 3.747 3.960 -0.002 0.000 0.217 100 G C 0.899 175.901 174.900 0.171 0.000 1.183 100 G CA -0.094 45.087 45.100 0.134 0.000 0.776 100 G HN 0.499 nan 8.290 nan 0.000 0.552 101 L N 2.160 123.423 121.223 0.067 0.000 2.843 101 L HA 0.046 4.385 4.340 -0.002 0.000 0.296 101 L C 1.707 178.561 176.870 -0.026 0.000 1.228 101 L CA -0.569 54.287 54.840 0.027 0.000 1.188 101 L CB -0.401 41.668 42.059 0.016 0.000 1.475 101 L HN 0.177 nan 8.230 nan 0.000 0.433 102 L N 2.430 123.630 121.223 -0.039 0.000 2.012 102 L HA -0.265 4.074 4.340 -0.002 0.000 0.236 102 L C 1.466 178.233 176.870 -0.172 0.000 1.099 102 L CA 1.890 56.618 54.840 -0.186 0.000 0.821 102 L CB -0.178 41.755 42.059 -0.210 0.000 0.918 102 L HN 0.598 nan 8.230 nan 0.000 0.445 103 L N -0.303 120.852 121.223 -0.113 0.000 3.084 103 L HA 0.246 4.585 4.340 -0.002 0.000 0.238 103 L C -0.835 175.993 176.870 -0.070 0.000 1.327 103 L CA -0.182 54.597 54.840 -0.101 0.000 1.094 103 L CB -0.143 41.868 42.059 -0.080 0.000 1.477 103 L HN 0.266 nan 8.230 nan 0.000 0.514 104 D N -0.664 119.695 120.400 -0.069 0.000 2.333 104 D HA 0.162 4.801 4.640 -0.002 0.000 0.225 104 D C -0.311 175.998 176.300 0.015 0.000 1.345 104 D CA -0.332 53.658 54.000 -0.016 0.000 0.971 104 D CB 0.633 41.433 40.800 -0.000 0.000 1.451 104 D HN 0.070 nan 8.370 nan 0.000 0.561 105 Y N 1.257 121.453 120.300 -0.173 0.000 3.387 105 Y HA -0.313 4.236 4.550 -0.002 0.000 0.389 105 Y C -0.106 175.664 175.900 -0.217 0.000 1.031 105 Y CA 0.813 58.785 58.100 -0.213 0.000 1.342 105 Y CB 0.175 38.599 38.460 -0.060 0.000 0.938 105 Y HN 0.374 nan 8.280 nan 0.000 0.555 106 F N 0.929 120.593 119.950 -0.477 0.000 2.506 106 F HA 0.403 4.929 4.527 -0.002 0.000 0.351 106 F C 0.634 176.408 175.800 -0.043 0.000 1.136 106 F CA 0.860 58.704 58.000 -0.260 0.000 1.298 106 F CB 0.965 39.744 39.000 -0.368 0.000 1.145 106 F HN 0.246 nan 8.300 nan 0.000 0.593 107 T N 3.047 117.688 114.554 0.145 0.000 3.987 107 T HA 0.138 4.487 4.350 -0.002 0.000 0.439 107 T C -0.677 174.044 174.700 0.034 0.000 1.283 107 T CA -0.847 61.304 62.100 0.085 0.000 1.095 107 T CB 0.521 69.434 68.868 0.075 0.000 1.338 107 T HN 0.409 nan 8.240 nan 0.000 0.448 108 M N 3.072 122.669 119.600 -0.005 0.000 2.184 108 M HA 0.235 4.714 4.480 -0.002 0.000 0.351 108 M C 0.875 177.149 176.300 -0.043 0.000 1.395 108 M CA -0.248 55.000 55.300 -0.087 0.000 1.117 108 M CB 0.624 33.073 32.600 -0.251 0.000 1.708 108 M HN 0.602 nan 8.290 nan 0.000 0.468 109 D N 2.503 122.852 120.400 -0.086 0.000 2.089 109 D HA 0.033 4.672 4.640 -0.002 0.000 0.246 109 D C -0.464 175.724 176.300 -0.187 0.000 1.015 109 D CA 1.451 55.364 54.000 -0.145 0.000 0.917 109 D CB 0.207 40.965 40.800 -0.070 0.000 1.015 109 D HN 0.418 nan 8.370 nan 0.000 0.425 110 Y N -1.513 118.776 120.300 -0.018 0.000 2.453 110 Y HA 0.395 4.944 4.550 -0.002 0.000 0.326 110 Y C -0.284 175.700 175.900 0.139 0.000 1.186 110 Y CA -0.851 57.317 58.100 0.113 0.000 1.200 110 Y CB 1.094 39.541 38.460 -0.021 0.000 1.247 110 Y HN 0.055 nan 8.280 nan 0.000 0.482 111 W N -0.142 121.221 121.300 0.105 0.000 2.799 111 W HA 0.680 5.339 4.660 -0.001 0.000 0.349 111 W C 0.266 176.871 176.519 0.143 0.000 1.100 111 W CA -1.421 55.965 57.345 0.070 0.000 1.174 111 W CB 0.880 30.309 29.460 -0.052 0.000 1.427 111 W HN 0.655 nan 8.180 nan 0.000 0.547 112 G N 0.108 109.164 108.800 0.427 0.000 2.510 112 G HA2 0.305 4.264 3.960 -0.002 0.000 0.280 112 G HA3 0.305 4.264 3.960 -0.002 0.000 0.280 112 G C 0.452 175.582 174.900 0.383 0.000 1.386 112 G CA -0.347 44.935 45.100 0.304 0.000 1.047 112 G HN 0.600 nan 8.290 nan 0.000 0.527 113 Q N -1.462 118.463 119.800 0.208 0.000 2.378 113 Q HA 0.358 4.697 4.340 -0.002 0.000 0.205 113 Q C 1.033 177.036 176.000 0.004 0.000 0.954 113 Q CA 0.528 56.420 55.803 0.149 0.000 0.901 113 Q CB -0.043 28.735 28.738 0.068 0.000 0.981 113 Q HN 1.418 nan 8.270 nan 0.000 0.483 114 G N 0.158 108.886 108.800 -0.119 0.000 2.705 114 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 114 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 114 G C -0.807 173.983 174.900 -0.182 0.000 1.285 114 G CA -0.190 44.608 45.100 -0.505 0.000 0.800 114 G HN 0.308 nan 8.290 nan 0.000 0.611 115 T N -0.288 114.222 114.554 -0.074 0.000 2.881 115 T HA 0.674 5.023 4.350 -0.002 0.000 0.290 115 T C 0.221 174.937 174.700 0.027 0.000 1.000 115 T CA 0.601 62.697 62.100 -0.006 0.000 0.978 115 T CB 1.543 70.435 68.868 0.041 0.000 0.997 115 T HN 1.649 nan 8.240 nan 0.000 0.443 116 S N 3.052 118.746 115.700 -0.010 0.000 2.513 116 S HA 0.607 5.076 4.470 -0.002 0.000 0.276 116 S C -0.214 174.390 174.600 0.008 0.000 1.254 116 S CA -0.537 57.672 58.200 0.015 0.000 1.053 116 S CB 0.173 63.353 63.200 -0.034 0.000 0.958 116 S HN 0.941 nan 8.310 nan 0.000 0.491 117 V N 3.747 123.708 119.914 0.078 0.000 2.588 117 V HA 0.801 4.920 4.120 -0.002 0.000 0.304 117 V C -0.529 175.602 176.094 0.062 0.000 1.042 117 V CA -0.257 62.054 62.300 0.019 0.000 0.877 117 V CB 1.769 33.547 31.823 -0.076 0.000 0.996 117 V HN 0.756 nan 8.190 nan 0.000 0.425 118 T N 5.268 119.832 114.554 0.017 0.000 2.812 118 T HA 0.584 4.933 4.350 -0.002 0.000 0.282 118 T C -0.589 174.157 174.700 0.078 0.000 0.990 118 T CA -0.316 61.816 62.100 0.053 0.000 0.960 118 T CB 1.536 70.397 68.868 -0.011 0.000 0.948 118 T HN 0.742 nan 8.240 nan 0.000 0.438 119 V N 3.543 123.524 119.914 0.111 0.000 2.311 119 V HA 0.722 4.841 4.120 -0.002 0.000 0.275 119 V C 0.028 176.203 176.094 0.134 0.000 1.022 119 V CA -0.245 62.116 62.300 0.102 0.000 0.830 119 V CB 0.913 32.791 31.823 0.092 0.000 1.012 119 V HN 0.908 nan 8.190 nan 0.000 0.452 120 S N 3.451 119.242 115.700 0.151 0.000 2.565 120 S HA 0.631 5.100 4.470 -0.002 0.000 0.269 120 S C -0.356 174.311 174.600 0.111 0.000 1.153 120 S CA -0.405 57.890 58.200 0.158 0.000 0.835 120 S CB 2.240 65.614 63.200 0.290 0.000 1.122 120 S HN 0.547 nan 8.310 nan 0.000 0.462 128 K N 0.956 121.289 120.400 -0.111 0.000 2.110 128 K HA 0.587 4.906 4.320 -0.002 0.000 0.263 128 K C 0.315 177.056 176.600 0.234 0.000 0.975 128 K CA 0.039 56.366 56.287 0.066 0.000 0.895 128 K CB 1.564 34.083 32.500 0.031 0.000 1.060 128 K HN 1.002 nan 8.250 nan 0.000 0.448 129 T N 1.108 115.850 114.554 0.315 0.000 2.867 129 T HA 0.148 4.497 4.350 -0.002 0.000 0.297 129 T C -0.431 174.446 174.700 0.296 0.000 0.989 129 T CA 0.294 62.626 62.100 0.387 0.000 1.159 129 T CB -0.035 68.972 68.868 0.232 0.000 0.928 129 T HN 0.421 nan 8.240 nan 0.000 0.538 130 T N 8.234 123.006 114.554 0.363 0.000 2.812 130 T HA 0.515 4.864 4.350 -0.002 0.000 0.282 130 T C -2.703 172.134 174.700 0.229 0.000 0.990 130 T CA -1.105 61.139 62.100 0.241 0.000 0.960 130 T CB 1.776 70.755 68.868 0.184 0.000 0.948 130 T HN 0.457 nan 8.240 nan 0.000 0.438 131 P HA 0.260 nan 4.420 nan 0.000 0.272 131 P C -2.443 174.868 177.300 0.019 0.000 1.223 131 P CA -1.284 61.884 63.100 0.113 0.000 0.784 131 P CB -0.044 31.711 31.700 0.091 0.000 0.923 132 P HA 0.206 nan 4.420 nan 0.000 0.281 132 P C -0.925 176.310 177.300 -0.108 0.000 1.264 132 P CA -0.354 62.706 63.100 -0.067 0.000 0.824 132 P CB 0.970 32.533 31.700 -0.227 0.000 1.092 133 S N -0.065 115.529 115.700 -0.177 0.000 2.454 133 S HA 0.393 4.862 4.470 -0.002 0.000 0.306 133 S C -0.286 173.968 174.600 -0.576 0.000 1.100 133 S CA -0.593 57.385 58.200 -0.369 0.000 1.087 133 S CB 0.901 63.838 63.200 -0.439 0.000 1.019 133 S HN 0.173 nan 8.310 nan 0.000 0.480 134 V N 4.850 124.474 119.914 -0.484 0.000 2.328 134 V HA 0.385 4.504 4.120 -0.002 0.000 0.278 134 V C -1.273 174.642 176.094 -0.298 0.000 1.021 134 V CA -0.656 61.426 62.300 -0.363 0.000 0.838 134 V CB -0.086 31.620 31.823 -0.196 0.000 0.999 134 V HN 0.736 nan 8.190 nan 0.000 0.447 135 Y N 5.575 125.886 120.300 0.018 0.000 2.342 135 Y HA 0.564 5.114 4.550 -0.001 0.000 0.334 135 Y C -2.283 173.642 175.900 0.042 0.000 1.067 135 Y CA -3.562 54.555 58.100 0.029 0.000 1.128 135 Y CB 1.176 39.657 38.460 0.036 0.000 1.200 135 Y HN 0.436 nan 8.280 nan 0.000 0.464 136 P HA 0.284 nan 4.420 nan 0.000 0.280 136 P C -0.856 176.540 177.300 0.159 0.000 1.244 136 P CA -0.182 63.014 63.100 0.161 0.000 0.784 136 P CB 0.732 32.508 31.700 0.127 0.000 0.913 137 L N 2.520 123.848 121.223 0.174 0.000 2.356 137 L HA 0.635 4.974 4.340 -0.002 0.000 0.264 137 L C 0.161 177.107 176.870 0.127 0.000 1.029 137 L CA -0.525 54.403 54.840 0.146 0.000 0.897 137 L CB 0.838 42.997 42.059 0.167 0.000 1.256 137 L HN 0.356 nan 8.230 nan 0.000 0.444 138 A N 4.038 126.914 122.820 0.093 0.000 2.340 138 A HA 0.960 5.279 4.320 -0.002 0.000 0.331 138 A C -2.076 175.538 177.584 0.050 0.000 1.140 138 A CA -0.979 51.101 52.037 0.072 0.000 0.801 138 A CB 0.747 19.786 19.000 0.066 0.000 1.234 138 A HN 0.490 nan 8.150 nan 0.000 0.469 149 V N 2.990 122.887 119.914 -0.028 0.000 2.713 149 V HA 0.869 4.988 4.120 -0.002 0.000 0.307 149 V C -0.371 175.697 176.094 -0.044 0.000 1.052 149 V CA 0.242 62.527 62.300 -0.026 0.000 0.967 149 V CB 2.063 33.873 31.823 -0.021 0.000 1.019 149 V HN 0.900 nan 8.190 nan 0.000 0.459 150 T N 7.755 122.290 114.554 -0.032 0.000 2.833 150 T HA 0.536 4.885 4.350 -0.002 0.000 0.297 150 T C -0.877 173.802 174.700 -0.035 0.000 1.015 150 T CA -0.323 61.750 62.100 -0.045 0.000 0.963 150 T CB 0.814 69.679 68.868 -0.006 0.000 0.955 150 T HN 0.398 nan 8.240 nan 0.000 0.449 151 L N 2.646 123.812 121.223 -0.094 0.000 2.360 151 L HA 0.900 5.239 4.340 -0.002 0.000 0.271 151 L C 0.851 177.733 176.870 0.019 0.000 1.057 151 L CA -0.296 54.523 54.840 -0.034 0.000 0.803 151 L CB 1.152 43.180 42.059 -0.052 0.000 1.207 151 L HN 0.793 nan 8.230 nan 0.000 0.445 152 G N -0.294 108.639 108.800 0.221 0.000 2.694 152 G HA2 0.582 4.541 3.960 -0.002 0.000 0.290 152 G HA3 0.582 4.541 3.960 -0.002 0.000 0.290 152 G C -1.951 173.219 174.900 0.450 0.000 1.386 152 G CA -0.314 45.012 45.100 0.376 0.000 0.872 152 G HN 0.623 nan 8.290 nan 0.000 0.475 153 c N 0.621 119.466 118.600 0.408 0.000 2.547 153 c HA 0.709 5.278 4.570 -0.002 0.000 0.313 153 c C -0.399 173.789 174.090 0.164 0.000 1.191 153 c CA -0.612 55.834 56.329 0.196 0.000 1.474 153 c CB 0.670 43.160 42.510 -0.034 0.000 2.081 153 c HN 0.679 nan 8.230 nan 0.000 0.476 154 L N 5.874 127.177 121.223 0.134 0.000 2.295 154 L HA 0.531 4.870 4.340 -0.002 0.000 0.281 154 L C -0.741 176.149 176.870 0.034 0.000 1.018 154 L CA -0.239 54.682 54.840 0.136 0.000 0.841 154 L CB 1.145 43.337 42.059 0.221 0.000 1.218 154 L HN 0.501 nan 8.230 nan 0.000 0.424 155 V N 5.302 125.243 119.914 0.045 0.000 2.353 155 V HA 0.302 4.421 4.120 -0.002 0.000 0.264 155 V C 0.204 176.379 176.094 0.136 0.000 1.049 155 V CA -0.374 61.931 62.300 0.008 0.000 0.896 155 V CB 0.981 32.794 31.823 -0.016 0.000 1.025 155 V HN 0.631 nan 8.190 nan 0.000 0.475 156 K N 3.179 123.606 120.400 0.044 0.000 2.328 156 K HA 0.638 4.957 4.320 -0.002 0.000 0.246 156 K C 0.803 177.460 176.600 0.095 0.000 0.955 156 K CA -0.037 56.307 56.287 0.096 0.000 0.817 156 K CB 1.778 34.339 32.500 0.101 0.000 1.208 156 K HN 0.844 nan 8.250 nan 0.000 0.432 157 G N 2.720 111.550 108.800 0.051 0.000 2.323 157 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.292 157 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.292 157 G C -0.657 174.272 174.900 0.049 0.000 1.040 157 G CA 1.204 46.314 45.100 0.017 0.000 0.942 157 G HN 0.617 nan 8.290 nan 0.000 0.506 158 Y N -2.293 118.026 120.300 0.032 0.000 2.567 158 Y HA 0.880 5.429 4.550 -0.002 0.000 0.333 158 Y C -0.451 175.602 175.900 0.255 0.000 1.106 158 Y CA -3.099 54.994 58.100 -0.012 0.000 1.157 158 Y CB 1.500 39.753 38.460 -0.344 0.000 1.277 158 Y HN 0.409 nan 8.280 nan 0.000 0.490 159 F N 3.291 123.395 119.950 0.257 0.000 2.654 159 F HA 0.585 5.111 4.527 -0.002 0.000 0.314 159 F C -2.947 173.113 175.800 0.434 0.000 1.116 159 F CA -1.964 56.242 58.000 0.344 0.000 1.017 159 F CB 2.278 41.385 39.000 0.177 0.000 1.285 159 F HN 0.462 nan 8.300 nan 0.000 0.448 160 P HA 0.267 nan 4.420 nan 0.000 0.341 160 P C -0.993 176.205 177.300 -0.170 0.000 1.297 160 P CA -0.092 62.420 63.100 -0.980 0.000 0.761 160 P CB 1.263 32.309 31.700 -1.091 0.000 1.574 161 E N -0.190 119.784 120.200 -0.378 0.000 2.280 161 E HA 0.386 4.735 4.350 -0.002 0.000 0.264 161 E C -1.810 174.698 176.600 -0.154 0.000 1.064 161 E CA -1.436 54.798 56.400 -0.277 0.000 0.900 161 E CB 0.416 29.809 29.700 -0.510 0.000 1.123 161 E HN 0.415 nan 8.360 nan 0.000 0.418 162 P HA 0.410 nan 4.420 nan 0.000 0.307 162 P C -1.111 176.153 177.300 -0.060 0.000 1.307 162 P CA -0.590 62.457 63.100 -0.088 0.000 0.814 162 P CB 1.580 33.229 31.700 -0.085 0.000 1.311 163 V N -0.477 119.365 119.914 -0.120 0.000 2.808 163 V HA 0.518 4.637 4.120 -0.002 0.000 0.308 163 V C -0.754 175.256 176.094 -0.140 0.000 1.099 163 V CA -0.377 61.809 62.300 -0.189 0.000 0.920 163 V CB 2.068 33.580 31.823 -0.518 0.000 1.014 163 V HN 0.885 nan 8.190 nan 0.000 0.425 164 T N 3.235 117.715 114.554 -0.123 0.000 2.895 164 T HA 0.841 5.190 4.350 -0.002 0.000 0.283 164 T C -0.816 173.812 174.700 -0.120 0.000 1.014 164 T CA -0.730 61.312 62.100 -0.097 0.000 1.037 164 T CB 1.697 70.519 68.868 -0.075 0.000 1.006 164 T HN 0.667 nan 8.240 nan 0.000 0.468 165 V N 2.691 122.544 119.914 -0.102 0.000 2.577 165 V HA 0.744 4.863 4.120 -0.002 0.000 0.303 165 V C 0.166 176.181 176.094 -0.131 0.000 1.042 165 V CA -0.736 61.472 62.300 -0.153 0.000 0.872 165 V CB 1.684 33.430 31.823 -0.129 0.000 0.998 165 V HN 1.336 nan 8.190 nan 0.000 0.423 166 T N 0.105 114.536 114.554 -0.205 0.000 2.906 166 T HA 0.748 5.097 4.350 -0.002 0.000 0.295 166 T C -1.499 173.063 174.700 -0.230 0.000 1.075 166 T CA -0.700 61.337 62.100 -0.105 0.000 1.005 166 T CB 1.964 70.804 68.868 -0.047 0.000 1.136 166 T HN 0.429 nan 8.240 nan 0.000 0.498 167 W N 0.896 122.184 121.300 -0.019 0.000 2.587 167 W HA 0.550 5.208 4.660 -0.002 0.000 0.324 167 W C -0.046 176.465 176.519 -0.014 0.000 1.040 167 W CA -0.289 57.048 57.345 -0.014 0.000 1.222 167 W CB 0.933 30.384 29.460 -0.015 0.000 1.381 167 W HN 0.859 nan 8.180 nan 0.000 0.483 168 N N 1.913 120.728 118.700 0.192 0.000 2.714 168 N HA -0.245 4.494 4.740 -0.002 0.000 0.253 168 N C 0.221 175.771 175.510 0.067 0.000 1.024 168 N CA 1.545 54.664 53.050 0.115 0.000 0.726 168 N CB -1.600 36.964 38.487 0.127 0.000 0.908 168 N HN 0.505 nan 8.380 nan 0.000 0.542 169 S N -2.977 112.740 115.700 0.029 0.000 3.473 169 S HA -0.161 4.308 4.470 -0.002 0.000 0.339 169 S C 1.492 176.106 174.600 0.023 0.000 1.148 169 S CA 1.793 59.998 58.200 0.008 0.000 0.969 169 S CB -1.549 61.654 63.200 0.004 0.000 0.936 169 S HN 1.680 nan 8.310 nan 0.000 0.530 170 G N -0.793 108.039 108.800 0.053 0.000 2.232 170 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.226 170 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.226 170 G C 0.917 175.853 174.900 0.060 0.000 0.996 170 G CA 0.623 45.758 45.100 0.057 0.000 0.626 170 G HN 0.844 nan 8.290 nan 0.000 0.509 171 S N 0.018 115.753 115.700 0.059 0.000 2.380 171 S HA -0.041 4.428 4.470 -0.002 0.000 0.229 171 S C 1.233 175.859 174.600 0.044 0.000 1.043 171 S CA 1.176 59.403 58.200 0.045 0.000 1.038 171 S CB -0.144 63.083 63.200 0.046 0.000 0.872 171 S HN 0.537 nan 8.310 nan 0.000 0.456 172 L N 1.137 122.406 121.223 0.076 0.000 2.305 172 L HA 0.251 4.590 4.340 -0.002 0.000 0.281 172 L C 0.654 177.548 176.870 0.039 0.000 1.085 172 L CA -0.242 54.623 54.840 0.043 0.000 0.813 172 L CB 1.487 43.578 42.059 0.054 0.000 1.157 172 L HN 0.091 nan 8.230 nan 0.000 0.436 173 S N -0.968 114.721 115.700 -0.018 0.000 3.330 173 S HA 0.029 4.498 4.470 -0.002 0.000 0.259 173 S C 0.349 174.900 174.600 -0.082 0.000 1.095 173 S CA -0.168 58.017 58.200 -0.025 0.000 0.841 173 S CB 0.468 63.661 63.200 -0.012 0.000 0.890 173 S HN 0.696 nan 8.310 nan 0.000 0.446 174 S N 1.642 117.290 115.700 -0.086 0.000 2.560 174 S HA 0.466 4.935 4.470 -0.002 0.000 0.284 174 S C 1.176 175.670 174.600 -0.177 0.000 1.327 174 S CA 0.373 58.507 58.200 -0.111 0.000 1.055 174 S CB 0.319 63.470 63.200 -0.081 0.000 0.868 174 S HN 1.352 nan 8.310 nan 0.000 0.506 175 G N 1.053 109.717 108.800 -0.226 0.000 2.273 175 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.280 175 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.280 175 G C -0.136 174.502 174.900 -0.437 0.000 1.047 175 G CA 0.126 45.037 45.100 -0.316 0.000 0.869 175 G HN 1.160 nan 8.290 nan 0.000 0.502 176 V N 1.376 121.011 119.914 -0.465 0.000 2.459 176 V HA 0.588 4.707 4.120 -0.002 0.000 0.295 176 V C -0.234 175.594 176.094 -0.444 0.000 1.029 176 V CA -0.972 61.105 62.300 -0.373 0.000 0.874 176 V CB 1.827 33.556 31.823 -0.157 0.000 0.985 176 V HN 0.391 nan 8.190 nan 0.000 0.438 177 H N 2.160 121.158 119.070 -0.121 0.000 2.854 177 H HA 0.338 4.893 4.556 -0.002 0.000 0.275 177 H C -0.312 174.747 175.328 -0.448 0.000 1.198 177 H CA -0.432 55.416 56.048 -0.333 0.000 1.489 177 H CB 1.515 31.039 29.762 -0.397 0.000 1.519 177 H HN 0.526 nan 8.280 nan 0.000 0.503 178 T N 4.257 118.712 114.554 -0.166 0.000 2.743 178 T HA 0.288 4.637 4.350 -0.002 0.000 0.293 178 T C 0.496 175.074 174.700 -0.204 0.000 0.945 178 T CA -0.287 61.784 62.100 -0.047 0.000 1.030 178 T CB 0.093 68.995 68.868 0.056 0.000 0.912 178 T HN 0.139 nan 8.240 nan 0.000 0.483 179 F N 3.501 123.528 119.950 0.129 0.000 2.370 179 F HA 0.418 4.945 4.527 -0.000 0.000 0.324 179 F C -1.794 174.063 175.800 0.096 0.000 1.116 179 F CA -2.710 55.349 58.000 0.099 0.000 1.123 179 F CB 0.053 39.107 39.000 0.090 0.000 1.238 179 F HN 0.320 nan 8.300 nan 0.000 0.536 180 P HA 0.177 nan 4.420 nan 0.000 0.271 180 P C -0.797 176.630 177.300 0.212 0.000 1.220 180 P CA -0.219 62.992 63.100 0.184 0.000 0.768 180 P CB 0.548 32.338 31.700 0.150 0.000 0.848 181 A N 3.243 126.191 122.820 0.212 0.000 2.448 181 A HA 0.326 4.645 4.320 -0.002 0.000 0.239 181 A C 0.025 177.768 177.584 0.265 0.000 1.080 181 A CA 0.091 52.289 52.037 0.267 0.000 0.779 181 A CB 0.063 19.264 19.000 0.335 0.000 1.026 181 A HN 0.394 nan 8.150 nan 0.000 0.499 182 V N 1.177 121.227 119.914 0.226 0.000 2.815 182 V HA 0.489 4.608 4.120 -0.002 0.000 0.314 182 V C -0.653 175.463 176.094 0.037 0.000 1.064 182 V CA -0.609 61.773 62.300 0.137 0.000 0.952 182 V CB 1.701 33.566 31.823 0.070 0.000 1.020 182 V HN 0.792 nan 8.190 nan 0.000 0.439 183 L N 2.496 123.679 121.223 -0.067 0.000 2.305 183 L HA 0.472 4.811 4.340 -0.002 0.000 0.284 183 L C 0.580 177.352 176.870 -0.163 0.000 1.013 183 L CA 0.666 55.336 54.840 -0.284 0.000 0.819 183 L CB 1.456 43.310 42.059 -0.340 0.000 1.227 183 L HN 0.825 nan 8.230 nan 0.000 0.417 184 Q N 1.502 121.199 119.800 -0.171 0.000 2.442 184 Q HA 0.176 4.515 4.340 -0.002 0.000 0.228 184 Q C 0.126 176.058 176.000 -0.114 0.000 0.902 184 Q CA 0.676 56.414 55.803 -0.108 0.000 0.933 184 Q CB 0.695 29.384 28.738 -0.081 0.000 1.071 184 Q HN 0.875 nan 8.270 nan 0.000 0.562 185 S N -0.551 115.056 115.700 -0.154 0.000 4.406 185 S HA 0.180 4.649 4.470 -0.002 0.000 0.160 185 S C -0.398 174.080 174.600 -0.205 0.000 0.981 185 S CA -0.107 58.005 58.200 -0.147 0.000 1.170 185 S CB 0.428 63.554 63.200 -0.123 0.000 1.909 185 S HN 0.222 nan 8.310 nan 0.000 0.836 186 D N 0.957 121.207 120.400 -0.250 0.000 2.620 186 D HA 0.419 5.058 4.640 -0.002 0.000 0.260 186 D C -1.002 175.086 176.300 -0.352 0.000 1.367 186 D CA 0.233 53.998 54.000 -0.391 0.000 0.805 186 D CB 0.870 41.401 40.800 -0.447 0.000 1.096 186 D HN 0.183 nan 8.370 nan 0.000 0.488 187 L N 0.293 121.363 121.223 -0.255 0.000 2.422 187 L HA 0.443 4.782 4.340 -0.002 0.000 0.264 187 L C -0.857 175.793 176.870 -0.367 0.000 0.984 187 L CA -1.010 53.724 54.840 -0.177 0.000 0.819 187 L CB 1.876 43.865 42.059 -0.116 0.000 1.330 187 L HN -0.172 nan 8.230 nan 0.000 0.410 188 Y N 0.015 120.052 120.300 -0.439 0.000 2.458 188 Y HA 0.640 5.189 4.550 -0.001 0.000 0.322 188 Y C 0.283 175.828 175.900 -0.592 0.000 1.259 188 Y CA -0.384 57.356 58.100 -0.600 0.000 1.302 188 Y CB 2.144 40.039 38.460 -0.942 0.000 1.314 188 Y HN 0.369 nan 8.280 nan 0.000 0.509 189 T N 3.210 117.737 114.554 -0.044 0.000 3.395 189 T HA 0.470 4.819 4.350 -0.002 0.000 0.330 189 T C -1.793 173.041 174.700 0.223 0.000 1.076 189 T CA -0.671 61.501 62.100 0.119 0.000 1.070 189 T CB 0.669 69.577 68.868 0.067 0.000 1.119 189 T HN 0.474 nan 8.240 nan 0.000 0.462 190 L N 1.463 122.869 121.223 0.305 0.000 2.350 190 L HA 1.056 5.395 4.340 -0.002 0.000 0.260 190 L C -0.309 176.693 176.870 0.220 0.000 1.015 190 L CA -0.887 54.109 54.840 0.260 0.000 0.821 190 L CB 1.878 44.102 42.059 0.274 0.000 1.370 190 L HN 0.601 nan 8.230 nan 0.000 0.416 191 S N 0.556 116.412 115.700 0.260 0.000 2.634 191 S HA 0.924 5.393 4.470 -0.002 0.000 0.296 191 S C -0.532 174.335 174.600 0.445 0.000 1.104 191 S CA -0.420 57.946 58.200 0.276 0.000 0.920 191 S CB 1.526 64.838 63.200 0.186 0.000 1.111 191 S HN 1.170 nan 8.310 nan 0.000 0.493 192 S N 0.475 116.435 115.700 0.435 0.000 2.536 192 S HA 0.765 5.234 4.470 -0.002 0.000 0.271 192 S C -0.986 173.964 174.600 0.583 0.000 1.134 192 S CA -0.398 58.108 58.200 0.509 0.000 0.897 192 S CB 1.302 64.757 63.200 0.426 0.000 1.094 192 S HN 1.472 nan 8.310 nan 0.000 0.473 193 S N 2.354 118.327 115.700 0.455 0.000 2.599 193 S HA 0.893 5.362 4.470 -0.002 0.000 0.294 193 S C -0.971 173.528 174.600 -0.168 0.000 1.094 193 S CA -0.720 57.611 58.200 0.219 0.000 0.931 193 S CB 1.575 64.939 63.200 0.274 0.000 1.093 193 S HN 1.154 nan 8.310 nan 0.000 0.488 194 V N 0.914 120.541 119.914 -0.478 0.000 2.925 194 V HA 0.793 4.912 4.120 -0.002 0.000 0.311 194 V C -1.186 174.676 176.094 -0.385 0.000 1.104 194 V CA -0.130 61.762 62.300 -0.679 0.000 0.954 194 V CB 2.322 33.313 31.823 -1.386 0.000 1.022 194 V HN 1.152 nan 8.190 nan 0.000 0.427 195 T N 5.176 119.553 114.554 -0.294 0.000 2.824 195 T HA 0.744 5.093 4.350 -0.002 0.000 0.282 195 T C -0.703 173.900 174.700 -0.162 0.000 0.993 195 T CA -0.245 61.749 62.100 -0.176 0.000 0.967 195 T CB 1.400 70.201 68.868 -0.111 0.000 0.960 195 T HN 1.219 nan 8.240 nan 0.000 0.441 196 V N 1.173 121.016 119.914 -0.120 0.000 3.130 196 V HA 0.790 4.909 4.120 -0.002 0.000 0.310 196 V C -3.161 172.899 176.094 -0.058 0.000 1.158 196 V CA -3.378 58.867 62.300 -0.091 0.000 1.029 196 V CB 1.647 33.416 31.823 -0.091 0.000 1.057 196 V HN 0.483 nan 8.190 nan 0.000 0.436 197 P HA 0.193 nan 4.420 nan 0.000 0.264 197 P C 0.953 178.238 177.300 -0.024 0.000 1.193 197 P CA 0.543 63.626 63.100 -0.029 0.000 0.763 197 P CB 0.804 32.489 31.700 -0.024 0.000 0.810 198 S N 2.073 117.761 115.700 -0.019 0.000 2.400 198 S HA -0.217 4.252 4.470 -0.002 0.000 0.234 198 S C 1.696 176.290 174.600 -0.010 0.000 1.049 198 S CA 2.147 60.339 58.200 -0.014 0.000 1.039 198 S CB -0.823 62.372 63.200 -0.009 0.000 0.856 198 S HN 0.693 nan 8.310 nan 0.000 0.465 199 S N 0.354 116.048 115.700 -0.009 0.000 2.603 199 S HA 0.160 4.629 4.470 -0.002 0.000 0.220 199 S C 1.584 176.181 174.600 -0.006 0.000 0.967 199 S CA 0.637 58.833 58.200 -0.006 0.000 0.920 199 S CB -0.055 63.142 63.200 -0.005 0.000 0.773 199 S HN 0.357 nan 8.310 nan 0.000 0.529 200 S N 1.134 116.827 115.700 -0.011 0.000 2.395 200 S HA 0.190 4.659 4.470 -0.002 0.000 0.225 200 S C 0.837 175.435 174.600 -0.004 0.000 1.027 200 S CA 0.082 58.276 58.200 -0.010 0.000 0.965 200 S CB -0.098 63.090 63.200 -0.021 0.000 0.812 200 S HN 0.609 nan 8.310 nan 0.000 0.482 201 R N 0.358 120.855 120.500 -0.004 0.000 2.750 201 R HA 0.372 4.711 4.340 -0.002 0.000 0.281 201 R C -2.346 173.958 176.300 0.006 0.000 0.972 201 R CA -1.892 54.211 56.100 0.005 0.000 0.912 201 R CB 1.608 31.911 30.300 0.005 0.000 1.187 201 R HN 0.068 nan 8.270 nan 0.000 0.464 202 P HA 0.026 nan 4.420 nan 0.000 0.247 202 P C 0.328 177.638 177.300 0.016 0.000 1.225 202 P CA 0.399 63.509 63.100 0.017 0.000 0.768 202 P CB 0.482 32.193 31.700 0.019 0.000 1.020 203 S N 0.324 116.031 115.700 0.011 0.000 2.427 203 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 203 S C 1.032 175.639 174.600 0.012 0.000 1.045 203 S CA 1.364 59.569 58.200 0.009 0.000 1.154 203 S CB -0.545 62.658 63.200 0.005 0.000 1.093 203 S HN 0.331 nan 8.310 nan 0.000 0.422 204 E N 1.433 121.641 120.200 0.013 0.000 2.283 204 E HA 0.362 4.711 4.350 -0.002 0.000 0.267 204 E C 0.045 176.661 176.600 0.027 0.000 1.045 204 E CA -0.290 56.121 56.400 0.017 0.000 0.884 204 E CB 0.593 30.301 29.700 0.014 0.000 1.106 204 E HN 0.489 nan 8.360 nan 0.000 0.408 205 T N -2.152 112.423 114.554 0.034 0.000 2.889 205 T HA 0.457 4.806 4.350 -0.002 0.000 0.291 205 T C 0.099 174.842 174.700 0.072 0.000 0.995 205 T CA -0.777 61.352 62.100 0.050 0.000 1.092 205 T CB 0.612 69.508 68.868 0.046 0.000 0.954 205 T HN 0.096 nan 8.240 nan 0.000 0.506 206 V N 3.502 123.477 119.914 0.102 0.000 2.357 206 V HA 0.430 4.549 4.120 -0.002 0.000 0.281 206 V C -0.055 176.188 176.094 0.248 0.000 1.015 206 V CA -0.645 61.759 62.300 0.174 0.000 0.827 206 V CB 1.433 33.337 31.823 0.135 0.000 1.018 206 V HN 1.149 nan 8.190 nan 0.000 0.432 207 T N 4.121 118.815 114.554 0.233 0.000 2.812 207 T HA 0.363 4.713 4.350 -0.002 0.000 0.282 207 T C -0.063 174.637 174.700 0.001 0.000 0.990 207 T CA -0.368 61.806 62.100 0.122 0.000 0.960 207 T CB 0.903 69.798 68.868 0.045 0.000 0.948 207 T HN 0.804 nan 8.240 nan 0.000 0.438 208 c N 3.639 122.048 118.600 -0.318 0.000 2.369 208 c HA 0.680 5.249 4.570 -0.002 0.000 0.358 208 c C 0.161 173.964 174.090 -0.479 0.000 1.274 208 c CA -1.537 54.269 56.329 -0.872 0.000 1.935 208 c CB -1.103 40.422 42.510 -1.642 0.000 2.431 208 c HN 0.857 nan 8.230 nan 0.000 0.545 209 N N 1.216 119.664 118.700 -0.420 0.000 2.446 209 N HA 0.528 5.267 4.740 -0.002 0.000 0.265 209 N C -0.851 174.507 175.510 -0.253 0.000 0.975 209 N CA -0.504 52.394 53.050 -0.254 0.000 0.928 209 N CB 1.745 40.136 38.487 -0.161 0.000 1.160 209 N HN 0.758 nan 8.380 nan 0.000 0.495 210 V N 1.000 120.785 119.914 -0.215 0.000 2.513 210 V HA 0.893 5.012 4.120 -0.002 0.000 0.299 210 V C -0.820 175.186 176.094 -0.147 0.000 1.035 210 V CA -0.674 61.508 62.300 -0.196 0.000 0.889 210 V CB 1.073 32.766 31.823 -0.218 0.000 0.988 210 V HN 0.807 nan 8.190 nan 0.000 0.440 211 A N 4.525 127.266 122.820 -0.131 0.000 2.330 211 A HA 0.723 5.042 4.320 -0.002 0.000 0.313 211 A C -1.097 176.449 177.584 -0.062 0.000 1.124 211 A CA -0.480 51.503 52.037 -0.090 0.000 0.774 211 A CB 0.919 19.869 19.000 -0.084 0.000 1.198 211 A HN 1.240 nan 8.150 nan 0.000 0.465 212 H N 3.912 122.884 119.070 -0.163 0.000 2.541 212 H HA 0.429 4.984 4.556 -0.001 0.000 0.246 212 H C -2.410 172.854 175.328 -0.107 0.000 1.341 212 H CA -2.070 53.877 56.048 -0.169 0.000 1.469 212 H CB 1.108 30.765 29.762 -0.175 0.000 1.472 212 H HN 0.343 nan 8.280 nan 0.000 0.503 213 P HA -0.281 nan 4.420 nan 0.000 0.217 213 P C 1.410 178.510 177.300 -0.332 0.000 1.162 213 P CA 2.569 65.521 63.100 -0.246 0.000 0.901 213 P CB 0.185 31.772 31.700 -0.189 0.000 0.793 214 A N 0.021 122.523 122.820 -0.530 0.000 1.869 214 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 214 A C 2.270 179.678 177.584 -0.294 0.000 1.203 214 A CA 3.140 54.924 52.037 -0.422 0.000 0.638 214 A CB -1.792 16.924 19.000 -0.474 0.000 0.831 214 A HN 0.386 nan 8.150 nan 0.000 0.450 215 S N -1.405 114.080 115.700 -0.358 0.000 2.631 215 S HA 0.264 4.733 4.470 -0.002 0.000 0.217 215 S C 0.482 175.061 174.600 -0.034 0.000 0.958 215 S CA 0.738 58.919 58.200 -0.033 0.000 0.920 215 S CB -0.622 62.716 63.200 0.230 0.000 0.776 215 S HN 0.962 nan 8.310 nan 0.000 0.517 216 S N 0.910 116.551 115.700 -0.099 0.000 3.572 216 S HA -0.115 4.354 4.470 -0.002 0.000 0.394 216 S C -0.212 174.373 174.600 -0.025 0.000 0.923 216 S CA 0.842 59.004 58.200 -0.062 0.000 1.291 216 S CB -2.050 61.124 63.200 -0.044 0.000 0.914 216 S HN 0.780 nan 8.310 nan 0.000 0.545 217 T N 2.427 116.974 114.554 -0.012 0.000 2.928 217 T HA 0.445 4.794 4.350 -0.002 0.000 0.296 217 T C -0.383 174.308 174.700 -0.014 0.000 1.000 217 T CA -0.764 61.341 62.100 0.008 0.000 0.989 217 T CB 1.621 70.523 68.868 0.057 0.000 1.005 217 T HN 0.230 nan 8.240 nan 0.000 0.442 218 K N 2.315 122.697 120.400 -0.030 0.000 2.323 218 K HA 0.735 5.054 4.320 -0.002 0.000 0.259 218 K C -1.265 175.303 176.600 -0.054 0.000 0.947 218 K CA -0.781 55.477 56.287 -0.049 0.000 0.819 218 K CB 2.213 34.685 32.500 -0.047 0.000 1.109 218 K HN 0.290 nan 8.250 nan 0.000 0.429 219 V N 3.236 123.104 119.914 -0.077 0.000 2.577 219 V HA 0.258 4.377 4.120 -0.002 0.000 0.303 219 V C -0.915 175.119 176.094 -0.100 0.000 1.042 219 V CA -0.952 61.299 62.300 -0.081 0.000 0.872 219 V CB 2.013 33.780 31.823 -0.093 0.000 0.998 219 V HN 0.734 nan 8.190 nan 0.000 0.423 220 D N 4.207 124.559 120.400 -0.079 0.000 2.248 220 D HA 0.544 5.183 4.640 -0.002 0.000 0.246 220 D C -0.608 175.651 176.300 -0.069 0.000 1.027 220 D CA -0.600 53.348 54.000 -0.086 0.000 0.853 220 D CB 2.302 43.067 40.800 -0.058 0.000 1.243 220 D HN 0.228 nan 8.370 nan 0.000 0.462 221 K N 1.706 122.057 120.400 -0.082 0.000 2.613 221 K HA 0.231 4.550 4.320 -0.002 0.000 0.248 221 K C -0.422 176.178 176.600 -0.001 0.000 0.959 221 K CA -0.603 55.662 56.287 -0.037 0.000 0.855 221 K CB 2.645 35.120 32.500 -0.043 0.000 1.143 221 K HN 0.288 nan 8.250 nan 0.000 0.437 222 K N 3.876 124.293 120.400 0.029 0.000 2.276 222 K HA 0.261 4.580 4.320 -0.002 0.000 0.283 222 K C -0.097 176.552 176.600 0.082 0.000 1.044 222 K CA -0.534 55.788 56.287 0.058 0.000 0.944 222 K CB 0.575 33.101 32.500 0.044 0.000 1.012 222 K HN 0.374 nan 8.250 nan 0.000 0.472 223 I N 6.250 126.892 120.570 0.120 0.000 2.325 223 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 223 I C 0.287 176.457 176.117 0.088 0.000 1.019 223 I CA -0.526 60.851 61.300 0.127 0.000 1.302 223 I CB 0.501 38.612 38.000 0.186 0.000 1.401 223 I HN 0.387 nan 8.210 nan 0.000 0.485 224 V N 5.334 125.290 119.914 0.071 0.000 3.046 224 V HA 0.764 4.883 4.120 -0.002 0.000 0.316 224 V C -2.518 173.604 176.094 0.046 0.000 1.104 224 V CA -1.844 60.488 62.300 0.052 0.000 1.006 224 V CB 1.327 33.176 31.823 0.043 0.000 1.058 224 V HN 0.518 nan 8.190 nan 0.000 0.440 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.117 63.100 0.029 0.000 0.800 225 P CB 0.000 31.714 31.700 0.023 0.000 0.726