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 2buf_1_L DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQXXXXXKP DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRKR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.008 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 L N 2.557 123.785 121.223 0.009 0.000 2.751 3 L HA 0.564 4.904 4.340 -0.000 0.000 0.261 3 L C 0.050 176.926 176.870 0.010 0.000 0.927 3 L CA -0.177 54.670 54.840 0.011 0.000 0.968 3 L CB 1.836 43.903 42.059 0.013 0.000 1.432 3 L HN 0.867 nan 8.230 nan 0.000 0.439 4 S N 3.685 119.392 115.700 0.011 0.000 2.572 4 S HA 0.166 4.635 4.470 -0.000 0.000 0.262 4 S C 1.222 175.828 174.600 0.009 0.000 1.375 4 S CA 0.154 58.360 58.200 0.010 0.000 0.996 4 S CB 0.273 63.480 63.200 0.010 0.000 0.892 4 S HN 0.805 nan 8.310 nan 0.000 0.562 5 R N 0.368 120.872 120.500 0.008 0.000 2.276 5 R HA 0.021 4.361 4.340 -0.000 0.000 0.196 5 R C -0.135 176.170 176.300 0.008 0.000 0.961 5 R CA 1.225 57.330 56.100 0.007 0.000 1.024 5 R CB -0.857 29.447 30.300 0.006 0.000 0.940 5 R HN 0.700 nan 8.270 nan 0.000 0.480 6 D N 0.966 121.371 120.400 0.009 0.000 2.271 6 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 6 D C 0.207 176.514 176.300 0.012 0.000 0.967 6 D CA 0.680 54.686 54.000 0.010 0.000 0.867 6 D CB 0.153 40.959 40.800 0.010 0.000 0.960 6 D HN 0.200 nan 8.370 nan 0.000 0.509 7 D N -0.171 120.237 120.400 0.013 0.000 2.559 7 D HA 0.310 4.949 4.640 -0.000 0.000 0.234 7 D C 0.926 177.236 176.300 0.017 0.000 1.226 7 D CA -0.007 54.003 54.000 0.017 0.000 0.830 7 D CB 0.927 41.738 40.800 0.018 0.000 1.028 7 D HN 0.165 nan 8.370 nan 0.000 0.492 8 A N 0.781 123.609 122.820 0.014 0.000 2.051 8 A HA 0.420 4.740 4.320 -0.000 0.000 0.218 8 A C 2.197 179.788 177.584 0.012 0.000 1.575 8 A CA 0.964 53.009 52.037 0.013 0.000 0.700 8 A CB -0.798 18.207 19.000 0.009 0.000 1.245 8 A HN 0.127 nan 8.150 nan 0.000 0.536 9 A N 0.221 123.047 122.820 0.010 0.000 1.935 9 A HA -0.421 3.899 4.320 -0.000 0.000 0.224 9 A C 2.255 179.845 177.584 0.011 0.000 1.324 9 A CA 2.968 55.010 52.037 0.008 0.000 0.686 9 A CB -1.142 17.862 19.000 0.008 0.000 0.837 9 A HN 0.783 nan 8.150 nan 0.000 0.481 10 Q N -0.586 119.222 119.800 0.015 0.000 1.975 10 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 10 Q C 1.945 177.959 176.000 0.023 0.000 0.990 10 Q CA 2.620 58.434 55.803 0.019 0.000 0.845 10 Q CB -0.522 28.229 28.738 0.022 0.000 0.913 10 Q HN 0.364 nan 8.270 nan 0.000 0.420 11 V N 1.645 121.575 119.914 0.026 0.000 2.278 11 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 11 V C 2.571 178.675 176.094 0.018 0.000 1.062 11 V CA 2.114 64.433 62.300 0.032 0.000 1.038 11 V CB -1.345 30.498 31.823 0.032 0.000 0.646 11 V HN 0.623 nan 8.190 nan 0.000 0.447 12 A N -0.216 122.610 122.820 0.009 0.000 1.908 12 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 12 A C 2.299 179.879 177.584 -0.007 0.000 1.181 12 A CA 2.407 54.443 52.037 -0.001 0.000 0.627 12 A CB -0.485 18.514 19.000 -0.001 0.000 0.818 12 A HN 0.598 nan 8.150 nan 0.000 0.445 13 K N -0.562 119.839 120.400 0.000 0.000 2.167 13 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 13 K C 1.643 178.244 176.600 0.001 0.000 1.052 13 K CA 1.115 57.402 56.287 -0.001 0.000 0.956 13 K CB -0.203 32.300 32.500 0.006 0.000 0.735 13 K HN 0.184 nan 8.250 nan 0.000 0.451 14 V N 1.732 121.652 119.914 0.010 0.000 2.216 14 V HA -0.282 3.838 4.120 -0.000 0.000 0.242 14 V C 2.314 178.393 176.094 -0.024 0.000 1.042 14 V CA 1.955 64.267 62.300 0.020 0.000 0.991 14 V CB -0.488 31.367 31.823 0.052 0.000 0.633 14 V HN 0.331 nan 8.190 nan 0.000 0.449 15 L N 0.194 121.386 121.223 -0.052 0.000 2.043 15 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 15 L C 2.742 179.552 176.870 -0.101 0.000 1.075 15 L CA 1.966 56.736 54.840 -0.117 0.000 0.752 15 L CB -0.782 41.220 42.059 -0.095 0.000 0.891 15 L HN 0.455 nan 8.230 nan 0.000 0.432 16 S N -0.029 115.634 115.700 -0.062 0.000 2.387 16 S HA -0.230 4.240 4.470 -0.000 0.000 0.230 16 S C 1.635 176.192 174.600 -0.072 0.000 1.035 16 S CA 2.004 60.169 58.200 -0.059 0.000 1.014 16 S CB -0.102 63.075 63.200 -0.038 0.000 0.836 16 S HN 0.596 nan 8.310 nan 0.000 0.466 17 E N -0.080 120.083 120.200 -0.062 0.000 2.460 17 E HA 0.369 4.718 4.350 -0.000 0.000 0.200 17 E C 1.542 178.091 176.600 -0.085 0.000 1.011 17 E CA 0.463 56.821 56.400 -0.071 0.000 0.912 17 E CB 0.111 29.797 29.700 -0.025 0.000 0.953 17 E HN 0.481 nan 8.360 nan 0.000 0.494 18 A N 0.814 123.588 122.820 -0.076 0.000 2.307 18 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 18 A C 1.763 179.241 177.584 -0.176 0.000 1.228 18 A CA -0.034 51.961 52.037 -0.069 0.000 0.857 18 A CB -0.116 18.791 19.000 -0.156 0.000 0.897 18 A HN 0.198 nan 8.150 nan 0.000 0.495 19 L N 0.562 121.679 121.223 -0.177 0.000 2.022 19 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 19 L C -1.082 175.702 176.870 -0.143 0.000 1.076 19 L CA 1.894 56.638 54.840 -0.160 0.000 0.749 19 L CB -0.929 41.056 42.059 -0.125 0.000 0.903 19 L HN 0.090 nan 8.230 nan 0.000 0.439 20 P HA -0.223 nan 4.420 nan 0.000 0.220 20 P C 0.785 177.979 177.300 -0.177 0.000 1.142 20 P CA 1.784 64.736 63.100 -0.245 0.000 0.801 20 P CB -0.199 31.269 31.700 -0.387 0.000 0.764 21 Y N -2.420 117.883 120.300 0.006 0.000 2.397 21 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 21 Y C 2.186 178.152 175.900 0.110 0.000 1.115 21 Y CA 0.033 58.170 58.100 0.060 0.000 1.208 21 Y CB -0.165 38.303 38.460 0.013 0.000 1.046 21 Y HN -0.134 nan 8.280 nan 0.000 0.552 22 I N -0.320 120.336 120.570 0.144 0.000 2.716 22 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 22 I C 1.998 178.223 176.117 0.179 0.000 1.172 22 I CA 0.787 62.156 61.300 0.115 0.000 1.478 22 I CB -0.066 37.886 38.000 -0.081 0.000 1.104 22 I HN 0.065 nan 8.210 nan 0.000 0.439 23 R N 1.121 121.690 120.500 0.115 0.000 2.339 23 R HA -0.035 4.305 4.340 -0.000 0.000 0.199 23 R C 1.231 177.585 176.300 0.090 0.000 1.018 23 R CA 0.454 56.600 56.100 0.076 0.000 1.036 23 R CB 0.012 30.320 30.300 0.013 0.000 0.899 23 R HN 0.365 nan 8.270 nan 0.000 0.473 24 R N -1.305 119.305 120.500 0.182 0.000 2.652 24 R HA 0.108 4.448 4.340 -0.000 0.000 0.372 24 R C -0.297 175.830 176.300 -0.287 0.000 1.104 24 R CA 0.031 56.127 56.100 -0.007 0.000 1.072 24 R CB 0.318 30.611 30.300 -0.011 0.000 1.367 24 R HN 0.072 nan 8.270 nan 0.000 0.577 25 F N 0.135 120.111 119.950 0.043 0.000 2.974 25 F HA 0.153 4.680 4.527 -0.000 0.000 0.357 25 F C 0.397 176.218 175.800 0.036 0.000 1.114 25 F CA -0.676 57.351 58.000 0.045 0.000 1.099 25 F CB 0.803 39.843 39.000 0.067 0.000 1.205 25 F HN -0.203 nan 8.300 nan 0.000 0.535 26 V N -0.013 119.992 119.914 0.152 0.000 2.599 26 V HA 0.519 4.639 4.120 -0.000 0.000 0.300 26 V C 1.260 177.386 176.094 0.053 0.000 1.034 26 V CA 0.416 62.772 62.300 0.092 0.000 1.115 26 V CB 0.091 31.947 31.823 0.055 0.000 0.934 26 V HN 0.631 nan 8.190 nan 0.000 0.485 27 G N 3.473 112.303 108.800 0.049 0.000 2.550 27 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.233 27 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.233 27 G C 0.387 175.306 174.900 0.032 0.000 1.170 27 G CA 0.444 45.561 45.100 0.028 0.000 0.693 27 G HN 0.821 nan 8.290 nan 0.000 0.512 28 K N 1.608 122.029 120.400 0.035 0.000 2.336 28 K HA 0.544 4.864 4.320 -0.000 0.000 0.262 28 K C 0.367 177.015 176.600 0.080 0.000 0.992 28 K CA 0.860 57.167 56.287 0.034 0.000 0.927 28 K CB 0.495 32.987 32.500 -0.014 0.000 0.956 28 K HN 0.253 nan 8.250 nan 0.000 0.495 29 T N 2.295 116.892 114.554 0.071 0.000 2.829 29 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 29 T C -0.648 174.112 174.700 0.100 0.000 0.999 29 T CA -0.753 61.394 62.100 0.079 0.000 0.983 29 T CB 0.494 69.395 68.868 0.055 0.000 0.968 29 T HN 0.226 nan 8.240 nan 0.000 0.446 30 L N 3.026 124.312 121.223 0.106 0.000 2.319 30 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 30 L C -0.439 176.482 176.870 0.084 0.000 1.005 30 L CA -1.165 53.742 54.840 0.112 0.000 0.828 30 L CB 1.677 43.809 42.059 0.122 0.000 1.227 30 L HN 0.340 nan 8.230 nan 0.000 0.415 31 V N 5.163 125.127 119.914 0.082 0.000 2.389 31 V HA 0.285 4.405 4.120 -0.000 0.000 0.264 31 V C 0.285 176.434 176.094 0.091 0.000 1.049 31 V CA 0.046 62.391 62.300 0.076 0.000 0.932 31 V CB 1.133 32.993 31.823 0.061 0.000 1.011 31 V HN 0.501 nan 8.190 nan 0.000 0.475 32 I N 5.728 126.365 120.570 0.112 0.000 2.354 32 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 32 I C 0.249 176.481 176.117 0.191 0.000 0.989 32 I CA -0.490 60.906 61.300 0.160 0.000 1.188 32 I CB 1.470 39.589 38.000 0.199 0.000 1.342 32 I HN 0.356 nan 8.210 nan 0.000 0.457 33 K N 7.184 127.677 120.400 0.156 0.000 2.268 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.276 33 K C -1.226 175.459 176.600 0.142 0.000 1.080 33 K CA -0.577 55.784 56.287 0.123 0.000 0.910 33 K CB 0.517 33.051 32.500 0.057 0.000 1.163 33 K HN 0.439 nan 8.250 nan 0.000 0.465 34 Y N 3.236 123.536 120.300 -0.001 0.000 2.436 34 Y HA 0.434 4.984 4.550 -0.000 0.000 0.343 34 Y C 0.136 175.935 175.900 -0.168 0.000 1.008 34 Y CA 0.334 58.298 58.100 -0.227 0.000 1.241 34 Y CB 0.424 38.536 38.460 -0.580 0.000 1.153 34 Y HN 0.696 nan 8.280 nan 0.000 0.521 35 G N 1.937 110.368 108.800 -0.615 0.000 2.682 35 G HA2 0.445 4.405 3.960 -0.000 0.000 0.303 35 G HA3 0.445 4.405 3.960 -0.000 0.000 0.303 35 G C 0.226 174.849 174.900 -0.462 0.000 1.341 35 G CA -0.516 44.257 45.100 -0.544 0.000 0.784 35 G HN 1.293 nan 8.290 nan 0.000 0.497 36 G N 0.059 108.680 108.800 -0.300 0.000 2.168 36 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 36 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 36 G C 1.235 175.996 174.900 -0.233 0.000 0.977 36 G CA 1.355 46.331 45.100 -0.206 0.000 0.659 36 G HN 1.422 nan 8.290 nan 0.000 0.533 37 N N 1.092 119.558 118.700 -0.390 0.000 2.137 37 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 37 N C 2.297 177.710 175.510 -0.162 0.000 1.017 37 N CA 2.355 55.190 53.050 -0.358 0.000 0.859 37 N CB -0.842 37.343 38.487 -0.504 0.000 1.002 37 N HN 1.653 nan 8.380 nan 0.000 0.428 38 A N 1.866 124.595 122.820 -0.152 0.000 2.186 38 A HA -0.365 3.955 4.320 -0.000 0.000 0.328 38 A C 1.864 179.416 177.584 -0.053 0.000 4.918 38 A CA 3.345 55.330 52.037 -0.087 0.000 1.011 38 A CB -1.480 17.476 19.000 -0.073 0.000 0.565 38 A HN 0.366 nan 8.150 nan 0.000 0.439 39 M N 0.120 119.696 119.600 -0.040 0.000 2.700 39 M HA 0.139 4.619 4.480 -0.000 0.000 0.249 39 M C 0.725 177.015 176.300 -0.017 0.000 1.082 39 M CA 1.155 56.441 55.300 -0.023 0.000 1.077 39 M CB -1.205 31.385 32.600 -0.016 0.000 1.477 39 M HN 0.750 nan 8.290 nan 0.000 0.529 40 E N 0.268 120.454 120.200 -0.024 0.000 2.252 40 E HA -0.170 4.180 4.350 -0.000 0.000 0.218 40 E C 0.298 176.902 176.600 0.005 0.000 1.253 40 E CA 0.655 57.050 56.400 -0.008 0.000 0.705 40 E CB -1.325 28.371 29.700 -0.007 0.000 1.172 40 E HN 0.551 nan 8.360 nan 0.000 0.369 41 S N -0.094 115.610 115.700 0.007 0.000 2.587 41 S HA 0.235 4.705 4.470 -0.000 0.000 0.252 41 S C 0.977 175.594 174.600 0.028 0.000 1.282 41 S CA 0.568 58.777 58.200 0.015 0.000 0.977 41 S CB 0.561 63.769 63.200 0.013 0.000 1.015 41 S HN 0.288 nan 8.310 nan 0.000 0.557 42 E N -0.871 119.348 120.200 0.031 0.000 2.505 42 E HA 0.153 4.503 4.350 -0.000 0.000 0.212 42 E C 1.691 178.315 176.600 0.041 0.000 0.825 42 E CA 0.144 56.567 56.400 0.038 0.000 1.333 42 E CB -0.510 29.210 29.700 0.034 0.000 1.319 42 E HN 0.794 nan 8.360 nan 0.000 0.658 43 E N 1.339 121.559 120.200 0.033 0.000 2.072 43 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 43 E C 1.976 178.593 176.600 0.028 0.000 0.982 43 E CA 0.575 56.991 56.400 0.027 0.000 0.803 43 E CB 0.196 29.908 29.700 0.020 0.000 0.755 43 E HN 0.083 nan 8.360 nan 0.000 0.453 44 L N 0.446 121.694 121.223 0.042 0.000 2.291 44 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 44 L C 2.336 179.277 176.870 0.118 0.000 1.120 44 L CA 0.830 55.710 54.840 0.067 0.000 0.799 44 L CB -0.308 41.783 42.059 0.054 0.000 0.925 44 L HN 0.092 nan 8.230 nan 0.000 0.446 45 K N 0.535 120.994 120.400 0.098 0.000 1.984 45 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 45 K C 2.333 178.962 176.600 0.049 0.000 1.046 45 K CA 1.318 57.660 56.287 0.093 0.000 0.934 45 K CB -0.227 32.312 32.500 0.066 0.000 0.717 45 K HN 0.208 nan 8.250 nan 0.000 0.438 46 A N 1.404 124.222 122.820 -0.003 0.000 1.859 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 46 A C 2.450 179.918 177.584 -0.193 0.000 1.198 46 A CA 2.286 54.235 52.037 -0.146 0.000 0.629 46 A CB -1.669 17.278 19.000 -0.088 0.000 0.830 46 A HN 0.467 nan 8.150 nan 0.000 0.446 47 G N -1.167 107.585 108.800 -0.080 0.000 2.547 47 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.221 47 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.221 47 G C 1.482 176.353 174.900 -0.049 0.000 1.140 47 G CA 1.478 46.538 45.100 -0.067 0.000 0.760 47 G HN 0.575 nan 8.290 nan 0.000 0.583 48 F N 2.209 122.089 119.950 -0.116 0.000 2.022 48 F HA 0.138 4.665 4.527 -0.000 0.000 0.293 48 F C 2.902 178.599 175.800 -0.172 0.000 1.142 48 F CA 1.785 59.719 58.000 -0.110 0.000 1.177 48 F CB -0.616 38.345 39.000 -0.065 0.000 0.982 48 F HN 0.243 nan 8.300 nan 0.000 0.473 49 A N 0.893 123.736 122.820 0.038 0.000 1.940 49 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 49 A C 2.251 179.692 177.584 -0.238 0.000 1.190 49 A CA 2.475 54.451 52.037 -0.102 0.000 0.647 49 A CB -0.967 18.014 19.000 -0.031 0.000 0.821 49 A HN 0.603 nan 8.150 nan 0.000 0.457 50 R N -1.030 119.291 120.500 -0.298 0.000 2.153 50 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 50 R C 1.463 177.617 176.300 -0.242 0.000 1.072 50 R CA 1.114 57.056 56.100 -0.265 0.000 0.990 50 R CB -0.294 29.810 30.300 -0.327 0.000 0.889 50 R HN 0.456 nan 8.270 nan 0.000 0.452 51 D N 0.234 120.448 120.400 -0.310 0.000 2.123 51 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 51 D C 1.946 178.037 176.300 -0.348 0.000 0.976 51 D CA 0.814 54.603 54.000 -0.351 0.000 0.831 51 D CB -0.125 40.459 40.800 -0.360 0.000 0.974 51 D HN -0.082 nan 8.370 nan 0.000 0.469 52 V N 0.563 120.218 119.914 -0.432 0.000 2.233 52 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 52 V C 2.641 178.623 176.094 -0.186 0.000 1.050 52 V CA 1.266 63.354 62.300 -0.355 0.000 1.010 52 V CB -0.590 30.960 31.823 -0.454 0.000 0.637 52 V HN 0.068 nan 8.190 nan 0.000 0.444 53 V N -0.249 119.577 119.914 -0.147 0.000 2.317 53 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 53 V C 2.398 178.465 176.094 -0.044 0.000 1.065 53 V CA 2.393 64.656 62.300 -0.062 0.000 1.049 53 V CB -0.661 31.148 31.823 -0.022 0.000 0.651 53 V HN 0.566 nan 8.190 nan 0.000 0.450 54 L N -0.768 120.410 121.223 -0.075 0.000 2.083 54 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 54 L C 2.232 179.117 176.870 0.026 0.000 1.083 54 L CA 2.007 56.833 54.840 -0.025 0.000 0.752 54 L CB -0.474 41.514 42.059 -0.118 0.000 0.899 54 L HN 0.223 nan 8.230 nan 0.000 0.433 55 M N -1.093 118.485 119.600 -0.037 0.000 2.296 55 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 55 M C 2.137 178.455 176.300 0.031 0.000 1.064 55 M CA 1.197 56.504 55.300 0.012 0.000 1.109 55 M CB -0.351 32.221 32.600 -0.048 0.000 1.396 55 M HN 0.188 nan 8.290 nan 0.000 0.430 56 K N 0.991 121.395 120.400 0.006 0.000 2.044 56 K HA 0.069 4.388 4.320 -0.000 0.000 0.204 56 K C 1.864 178.478 176.600 0.022 0.000 1.049 56 K CA 1.545 57.840 56.287 0.013 0.000 0.945 56 K CB -0.402 32.099 32.500 0.002 0.000 0.724 56 K HN 0.174 nan 8.250 nan 0.000 0.440 57 A N 0.108 122.945 122.820 0.029 0.000 1.877 57 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 57 A C 2.139 179.750 177.584 0.045 0.000 1.186 57 A CA 1.836 53.894 52.037 0.034 0.000 0.620 57 A CB -0.785 18.240 19.000 0.043 0.000 0.822 57 A HN 0.102 nan 8.150 nan 0.000 0.443 58 V N -0.749 119.210 119.914 0.075 0.000 3.241 58 V HA 0.152 4.272 4.120 -0.000 0.000 0.269 58 V C 1.854 177.989 176.094 0.068 0.000 1.151 58 V CA 1.330 63.678 62.300 0.081 0.000 1.158 58 V CB -0.995 30.918 31.823 0.149 0.000 0.764 58 V HN 1.184 nan 8.190 nan 0.000 0.508 59 G N -0.130 108.706 108.800 0.060 0.000 2.179 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 59 G C 0.054 175.000 174.900 0.076 0.000 0.990 59 G CA -0.077 45.056 45.100 0.056 0.000 0.646 59 G HN 0.446 nan 8.290 nan 0.000 0.517 60 I N 1.213 121.840 120.570 0.094 0.000 2.612 60 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 60 I C -0.331 175.829 176.117 0.073 0.000 1.011 60 I CA -0.894 60.475 61.300 0.115 0.000 1.326 60 I CB 1.014 39.090 38.000 0.127 0.000 1.427 60 I HN -0.011 nan 8.210 nan 0.000 0.537 61 N N 6.451 125.197 118.700 0.077 0.000 2.621 61 N HA 0.331 5.071 4.740 -0.000 0.000 0.237 61 N C -2.624 172.919 175.510 0.055 0.000 0.997 61 N CA -1.354 51.729 53.050 0.056 0.000 0.918 61 N CB 1.177 39.696 38.487 0.053 0.000 1.122 61 N HN 0.191 nan 8.380 nan 0.000 0.510 62 P HA 0.242 nan 4.420 nan 0.000 0.293 62 P C -0.317 177.007 177.300 0.039 0.000 1.300 62 P CA -0.366 62.747 63.100 0.022 0.000 0.792 62 P CB 1.518 33.197 31.700 -0.035 0.000 0.925 63 V N 4.952 124.898 119.914 0.054 0.000 2.417 63 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 63 V C 0.189 176.329 176.094 0.077 0.000 1.024 63 V CA -0.711 61.626 62.300 0.062 0.000 0.861 63 V CB 2.253 34.109 31.823 0.056 0.000 0.985 63 V HN 0.243 nan 8.190 nan 0.000 0.436 64 V N 5.802 125.769 119.914 0.089 0.000 2.483 64 V HA 0.603 4.722 4.120 -0.000 0.000 0.295 64 V C -0.407 175.732 176.094 0.075 0.000 1.035 64 V CA -0.414 61.968 62.300 0.136 0.000 0.896 64 V CB 2.118 34.064 31.823 0.204 0.000 0.986 64 V HN 0.605 nan 8.190 nan 0.000 0.447 65 V N 4.855 124.815 119.914 0.076 0.000 2.577 65 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 65 V C -0.727 175.382 176.094 0.024 0.000 1.042 65 V CA -0.713 61.558 62.300 -0.048 0.000 0.872 65 V CB 1.835 33.638 31.823 -0.033 0.000 0.998 65 V HN 1.143 nan 8.190 nan 0.000 0.423 66 H N 1.975 121.102 119.070 0.094 0.000 2.754 66 H HA 0.947 5.502 4.556 -0.000 0.000 0.352 66 H C -0.004 175.350 175.328 0.043 0.000 1.213 66 H CA -0.716 55.384 56.048 0.087 0.000 1.244 66 H CB 1.728 31.563 29.762 0.122 0.000 1.843 66 H HN 0.766 nan 8.280 nan 0.000 0.587 67 G N -1.748 107.225 108.800 0.289 0.000 2.511 67 G HA2 0.494 4.454 3.960 -0.000 0.000 0.318 67 G HA3 0.494 4.454 3.960 -0.000 0.000 0.318 67 G C 0.176 175.139 174.900 0.104 0.000 1.210 67 G CA -0.642 44.561 45.100 0.171 0.000 0.969 67 G HN 0.862 nan 8.290 nan 0.000 0.484 68 G N -0.809 108.034 108.800 0.071 0.000 2.600 68 G HA2 0.473 4.433 3.960 -0.000 0.000 0.225 68 G HA3 0.473 4.433 3.960 -0.000 0.000 0.225 68 G C 1.339 176.237 174.900 -0.004 0.000 1.623 68 G CA 1.178 46.285 45.100 0.012 0.000 0.903 68 G HN 2.074 nan 8.290 nan 0.000 0.574 69 G N 1.067 109.874 108.800 0.011 0.000 2.889 69 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.308 69 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.308 69 G C -0.231 174.666 174.900 -0.006 0.000 1.248 69 G CA 1.288 46.399 45.100 0.017 0.000 0.982 69 G HN 0.611 nan 8.290 nan 0.000 0.571 70 P HA -0.090 nan 4.420 nan 0.000 0.208 70 P C 1.815 179.103 177.300 -0.020 0.000 1.180 70 P CA 2.295 65.387 63.100 -0.014 0.000 0.935 70 P CB -0.491 31.198 31.700 -0.019 0.000 0.785 71 Q N -0.531 119.254 119.800 -0.025 0.000 2.118 71 Q HA -0.189 4.151 4.340 -0.000 0.000 0.211 71 Q C 2.333 178.316 176.000 -0.028 0.000 0.998 71 Q CA 1.569 57.356 55.803 -0.026 0.000 0.872 71 Q CB -1.303 27.416 28.738 -0.032 0.000 0.925 71 Q HN 0.283 nan 8.270 nan 0.000 0.414 72 I N -0.380 120.171 120.570 -0.032 0.000 2.264 72 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 72 I C 2.042 178.134 176.117 -0.041 0.000 1.111 72 I CA 1.330 62.608 61.300 -0.036 0.000 1.382 72 I CB -0.430 37.545 38.000 -0.041 0.000 1.060 72 I HN 0.378 nan 8.210 nan 0.000 0.418 73 G N -0.502 108.273 108.800 -0.041 0.000 2.430 73 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 73 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 73 G C 1.422 176.306 174.900 -0.026 0.000 1.146 73 G CA 0.574 45.650 45.100 -0.040 0.000 0.793 73 G HN 0.344 nan 8.290 nan 0.000 0.537 74 D N 0.358 120.745 120.400 -0.021 0.000 2.097 74 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 74 D C 2.385 178.676 176.300 -0.016 0.000 0.989 74 D CA 0.739 54.730 54.000 -0.016 0.000 0.827 74 D CB -0.030 40.762 40.800 -0.014 0.000 0.966 74 D HN 0.164 nan 8.370 nan 0.000 0.456 75 L N 0.987 122.199 121.223 -0.019 0.000 2.027 75 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 75 L C 2.664 179.524 176.870 -0.017 0.000 1.074 75 L CA 1.074 55.904 54.840 -0.017 0.000 0.745 75 L CB -0.939 41.109 42.059 -0.019 0.000 0.898 75 L HN 0.102 nan 8.230 nan 0.000 0.433 76 L N -0.533 120.677 121.223 -0.022 0.000 1.997 76 L HA -0.354 3.986 4.340 -0.000 0.000 0.216 76 L C 2.652 179.512 176.870 -0.016 0.000 1.074 76 L CA 2.007 56.833 54.840 -0.023 0.000 0.763 76 L CB -0.655 41.384 42.059 -0.034 0.000 0.890 76 L HN 0.329 nan 8.230 nan 0.000 0.434 77 K N 0.172 120.563 120.400 -0.015 0.000 1.985 77 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 77 K C 2.290 178.885 176.600 -0.008 0.000 1.047 77 K CA 1.581 57.862 56.287 -0.010 0.000 0.932 77 K CB -0.093 32.401 32.500 -0.009 0.000 0.716 77 K HN 0.042 nan 8.250 nan 0.000 0.439 78 R N 0.340 120.835 120.500 -0.009 0.000 2.133 78 R HA -0.112 4.228 4.340 -0.000 0.000 0.247 78 R C 2.084 178.379 176.300 -0.007 0.000 1.151 78 R CA 1.595 57.691 56.100 -0.008 0.000 0.971 78 R CB -0.140 30.155 30.300 -0.008 0.000 0.866 78 R HN 0.300 nan 8.270 nan 0.000 0.447 79 L N -0.719 120.499 121.223 -0.008 0.000 2.509 79 L HA 0.131 4.471 4.340 -0.000 0.000 0.222 79 L C 0.191 177.058 176.870 -0.006 0.000 1.123 79 L CA 0.118 54.953 54.840 -0.007 0.000 0.856 79 L CB 0.192 42.246 42.059 -0.009 0.000 0.985 79 L HN 0.102 nan 8.230 nan 0.000 0.456 80 S N 1.083 116.779 115.700 -0.006 0.000 3.968 80 S HA -0.073 4.397 4.470 -0.000 0.000 0.373 80 S C -0.076 174.522 174.600 -0.003 0.000 0.974 80 S CA 0.129 58.326 58.200 -0.004 0.000 1.124 80 S CB -1.354 61.845 63.200 -0.003 0.000 0.862 80 S HN 0.236 nan 8.310 nan 0.000 0.492 81 I N 1.700 122.267 120.570 -0.005 0.000 2.378 81 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 81 I C 1.707 177.823 176.117 -0.003 0.000 0.992 81 I CA -0.669 60.628 61.300 -0.005 0.000 1.154 81 I CB 1.240 39.233 38.000 -0.012 0.000 1.315 81 I HN 0.549 nan 8.210 nan 0.000 0.448 82 E N 5.005 125.211 120.200 0.010 0.000 2.063 82 E HA -0.276 4.074 4.350 -0.000 0.000 0.221 82 E C 0.483 177.097 176.600 0.024 0.000 1.052 82 E CA 1.633 58.050 56.400 0.028 0.000 0.891 82 E CB -0.166 29.574 29.700 0.067 0.000 0.792 82 E HN 0.632 nan 8.360 nan 0.000 0.482 83 S N 1.282 116.984 115.700 0.003 0.000 3.179 83 S HA -0.177 4.293 4.470 -0.000 0.000 0.739 83 S C -0.803 173.805 174.600 0.013 0.000 0.754 83 S CA 0.708 58.873 58.200 -0.059 0.000 1.436 83 S CB -1.532 61.623 63.200 -0.076 0.000 1.035 83 S HN 0.818 nan 8.310 nan 0.000 0.743 84 H N 3.494 122.496 119.070 -0.114 0.000 3.086 84 H HA 0.560 5.116 4.556 -0.000 0.000 0.353 84 H C -1.335 173.967 175.328 -0.042 0.000 1.134 84 H CA -0.827 55.193 56.048 -0.047 0.000 1.248 84 H CB 0.455 30.215 29.762 -0.003 0.000 1.878 84 H HN 0.444 nan 8.280 nan 0.000 0.527 85 F N 2.104 122.081 119.950 0.045 0.000 2.440 85 F HA 0.644 5.171 4.527 -0.000 0.000 0.328 85 F C 0.136 175.975 175.800 0.064 0.000 1.070 85 F CA -0.890 57.112 58.000 0.004 0.000 1.011 85 F CB 1.624 40.640 39.000 0.026 0.000 1.226 85 F HN 0.396 nan 8.300 nan 0.000 0.491 86 I N 1.849 122.631 120.570 0.354 0.000 2.627 86 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 86 I C -0.923 175.260 176.117 0.110 0.000 1.202 86 I CA -0.630 60.782 61.300 0.186 0.000 1.050 86 I CB 1.866 39.958 38.000 0.153 0.000 1.264 86 I HN 0.609 nan 8.210 nan 0.000 0.429 87 D N 4.672 125.098 120.400 0.044 0.000 2.792 87 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 87 D C 1.109 177.385 176.300 -0.040 0.000 1.160 87 D CA 2.175 56.179 54.000 0.007 0.000 0.697 87 D CB -0.445 40.371 40.800 0.027 0.000 1.070 87 D HN 1.152 nan 8.370 nan 0.000 0.426 88 G N -2.716 105.989 108.800 -0.159 0.000 2.284 88 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.230 88 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.230 88 G C 0.391 175.249 174.900 -0.069 0.000 1.021 88 G CA 0.424 45.370 45.100 -0.256 0.000 0.619 88 G HN 0.353 nan 8.290 nan 0.000 0.510 89 M N 0.028 119.729 119.600 0.168 0.000 2.613 89 M HA 0.597 5.077 4.480 -0.000 0.000 0.301 89 M C 0.517 177.130 176.300 0.522 0.000 1.205 89 M CA -0.918 54.577 55.300 0.325 0.000 0.950 89 M CB 1.141 33.830 32.600 0.147 0.000 1.585 89 M HN 0.217 nan 8.290 nan 0.000 0.490 90 R N 0.438 121.056 120.500 0.196 0.000 2.265 90 R HA 0.518 4.858 4.340 -0.000 0.000 0.319 90 R C -1.147 175.062 176.300 -0.152 0.000 1.006 90 R CA -0.491 55.502 56.100 -0.180 0.000 0.880 90 R CB 0.916 31.029 30.300 -0.312 0.000 1.077 90 R HN 0.528 nan 8.270 nan 0.000 0.454 91 V N 4.062 123.797 119.914 -0.299 0.000 2.540 91 V HA 0.040 4.160 4.120 -0.000 0.000 0.297 91 V C 0.163 176.123 176.094 -0.224 0.000 1.024 91 V CA 0.608 62.718 62.300 -0.316 0.000 1.105 91 V CB 1.169 32.528 31.823 -0.774 0.000 0.938 91 V HN 0.784 nan 8.190 nan 0.000 0.482 92 T N 4.542 119.026 114.554 -0.117 0.000 2.892 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.311 92 T C -0.638 174.032 174.700 -0.049 0.000 1.033 92 T CA -0.563 61.503 62.100 -0.057 0.000 0.991 92 T CB 0.763 69.645 68.868 0.023 0.000 0.981 92 T HN 0.681 nan 8.240 nan 0.000 0.457 93 D N 1.197 121.583 120.400 -0.024 0.000 2.326 93 D HA 0.613 5.253 4.640 -0.000 0.000 0.251 93 D C 1.463 177.812 176.300 0.082 0.000 1.023 93 D CA -0.665 53.332 54.000 -0.006 0.000 0.966 93 D CB 1.011 41.812 40.800 0.001 0.000 1.156 93 D HN 0.441 nan 8.370 nan 0.000 0.494 94 A N 1.194 124.092 122.820 0.128 0.000 1.893 94 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 94 A C 2.004 179.627 177.584 0.065 0.000 1.309 94 A CA 3.452 55.576 52.037 0.144 0.000 0.681 94 A CB -1.305 17.757 19.000 0.103 0.000 0.842 94 A HN 0.629 nan 8.150 nan 0.000 0.468 95 A N -1.879 120.964 122.820 0.038 0.000 1.972 95 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 95 A C 2.256 179.846 177.584 0.009 0.000 1.169 95 A CA 2.383 54.429 52.037 0.016 0.000 0.635 95 A CB -1.237 17.769 19.000 0.011 0.000 0.810 95 A HN 0.575 nan 8.150 nan 0.000 0.446 96 T N -0.456 114.106 114.554 0.013 0.000 2.777 96 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 96 T C 1.878 176.578 174.700 -0.000 0.000 1.040 96 T CA 1.705 63.803 62.100 -0.003 0.000 1.141 96 T CB -0.304 68.553 68.868 -0.019 0.000 0.868 96 T HN 0.459 nan 8.240 nan 0.000 0.444 97 M N 2.248 121.862 119.600 0.024 0.000 2.110 97 M HA -0.177 4.302 4.480 -0.000 0.000 0.257 97 M C 1.534 177.831 176.300 -0.006 0.000 1.071 97 M CA 1.716 57.026 55.300 0.017 0.000 1.096 97 M CB -0.843 31.766 32.600 0.015 0.000 1.300 97 M HN 0.000 nan 8.290 nan 0.000 0.411 98 D N -0.252 120.140 120.400 -0.012 0.000 2.472 98 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 98 D C 2.020 178.312 176.300 -0.014 0.000 1.023 98 D CA 2.703 56.692 54.000 -0.018 0.000 0.869 98 D CB -1.092 39.699 40.800 -0.016 0.000 0.997 98 D HN 0.380 nan 8.370 nan 0.000 0.463 99 V N 0.826 120.731 119.914 -0.014 0.000 2.231 99 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 99 V C 2.718 178.803 176.094 -0.014 0.000 1.058 99 V CA 2.102 64.393 62.300 -0.016 0.000 1.022 99 V CB -1.193 30.618 31.823 -0.020 0.000 0.640 99 V HN 0.060 nan 8.190 nan 0.000 0.445 100 V N 0.079 119.985 119.914 -0.013 0.000 2.218 100 V HA -0.419 3.701 4.120 -0.000 0.000 0.251 100 V C 2.517 178.615 176.094 0.007 0.000 1.057 100 V CA 2.662 64.960 62.300 -0.004 0.000 1.022 100 V CB -0.935 30.889 31.823 0.002 0.000 0.645 100 V HN 0.651 nan 8.190 nan 0.000 0.451 101 E N -0.844 119.360 120.200 0.006 0.000 2.147 101 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 101 E C 2.161 178.765 176.600 0.006 0.000 1.005 101 E CA 2.162 58.567 56.400 0.009 0.000 0.810 101 E CB -0.123 29.573 29.700 -0.007 0.000 0.736 101 E HN 0.609 nan 8.360 nan 0.000 0.460 102 M N -0.391 119.207 119.600 -0.003 0.000 2.134 102 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 102 M C 2.195 178.491 176.300 -0.007 0.000 1.076 102 M CA 1.051 56.348 55.300 -0.006 0.000 1.143 102 M CB 0.154 32.748 32.600 -0.011 0.000 1.346 102 M HN 0.035 nan 8.290 nan 0.000 0.421 103 V N 1.122 121.029 119.914 -0.012 0.000 2.307 103 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 103 V C 2.345 178.421 176.094 -0.029 0.000 1.045 103 V CA 1.610 63.897 62.300 -0.022 0.000 1.024 103 V CB -0.746 31.062 31.823 -0.026 0.000 0.651 103 V HN 0.511 nan 8.190 nan 0.000 0.449 104 L N 0.151 121.369 121.223 -0.009 0.000 2.127 104 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 104 L C 2.397 179.287 176.870 0.032 0.000 1.089 104 L CA 1.696 56.540 54.840 0.007 0.000 0.757 104 L CB -0.868 41.246 42.059 0.091 0.000 0.899 104 L HN 0.500 nan 8.230 nan 0.000 0.434 105 G N -1.038 107.783 108.800 0.035 0.000 2.524 105 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.210 105 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.210 105 G C 1.544 176.453 174.900 0.014 0.000 1.187 105 G CA 0.534 45.660 45.100 0.043 0.000 0.825 105 G HN 0.393 nan 8.290 nan 0.000 0.558 106 G N -0.068 108.732 108.800 0.000 0.000 2.422 106 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 106 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 106 G C 1.568 176.458 174.900 -0.016 0.000 1.140 106 G CA 1.433 46.529 45.100 -0.007 0.000 0.775 106 G HN 0.533 nan 8.290 nan 0.000 0.545 107 Q N -0.374 119.409 119.800 -0.028 0.000 2.363 107 Q HA 0.040 4.380 4.340 -0.000 0.000 0.192 107 Q C 2.703 178.668 176.000 -0.058 0.000 0.994 107 Q CA 0.986 56.767 55.803 -0.037 0.000 0.848 107 Q CB -0.118 28.599 28.738 -0.036 0.000 0.987 107 Q HN 0.192 nan 8.270 nan 0.000 0.559 108 V N 1.349 121.203 119.914 -0.100 0.000 2.392 108 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 108 V C 2.326 178.295 176.094 -0.209 0.000 1.059 108 V CA 2.144 64.346 62.300 -0.163 0.000 1.051 108 V CB -1.459 30.219 31.823 -0.242 0.000 0.658 108 V HN 0.533 nan 8.190 nan 0.000 0.455 109 N N 1.184 119.765 118.700 -0.197 0.000 2.039 109 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 109 N C 1.833 177.355 175.510 0.019 0.000 1.044 109 N CA 1.905 54.944 53.050 -0.018 0.000 0.847 109 N CB -0.164 38.413 38.487 0.151 0.000 1.030 109 N HN 0.397 nan 8.380 nan 0.000 0.422 110 K N 0.840 121.242 120.400 0.003 0.000 2.280 110 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 110 K C 1.446 178.044 176.600 -0.004 0.000 1.047 110 K CA 0.746 57.035 56.287 0.003 0.000 0.942 110 K CB -0.504 31.994 32.500 -0.003 0.000 0.739 110 K HN 0.383 nan 8.250 nan 0.000 0.457 111 D N 1.083 121.470 120.400 -0.021 0.000 2.077 111 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 111 D C 1.937 178.229 176.300 -0.014 0.000 0.986 111 D CA 0.880 54.868 54.000 -0.020 0.000 0.829 111 D CB -0.052 40.728 40.800 -0.033 0.000 0.983 111 D HN 0.060 nan 8.370 nan 0.000 0.453 112 I N -0.303 120.253 120.570 -0.023 0.000 2.163 112 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 112 I C 2.517 178.644 176.117 0.017 0.000 1.085 112 I CA 0.594 61.879 61.300 -0.026 0.000 1.347 112 I CB -0.183 37.811 38.000 -0.009 0.000 1.044 112 I HN -0.013 nan 8.210 nan 0.000 0.408 113 V N 1.001 120.934 119.914 0.032 0.000 2.215 113 V HA -0.456 3.663 4.120 -0.000 0.000 0.249 113 V C 2.265 178.376 176.094 0.028 0.000 1.054 113 V CA 2.752 65.072 62.300 0.034 0.000 1.012 113 V CB -0.844 30.993 31.823 0.023 0.000 0.639 113 V HN 0.605 nan 8.190 nan 0.000 0.448 114 N N -0.523 118.188 118.700 0.018 0.000 2.132 114 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 114 N C 1.914 177.443 175.510 0.032 0.000 1.015 114 N CA 1.732 54.793 53.050 0.019 0.000 0.864 114 N CB -0.101 38.392 38.487 0.011 0.000 1.006 114 N HN 0.384 nan 8.380 nan 0.000 0.430 115 L N 1.523 122.766 121.223 0.034 0.000 1.976 115 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 115 L C 2.122 179.044 176.870 0.087 0.000 1.071 115 L CA 1.450 56.325 54.840 0.059 0.000 0.746 115 L CB -0.899 41.178 42.059 0.029 0.000 0.890 115 L HN 0.219 nan 8.230 nan 0.000 0.432 116 I N 0.121 120.730 120.570 0.065 0.000 2.118 116 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 116 I C 2.344 178.503 176.117 0.071 0.000 1.070 116 I CA 1.651 62.989 61.300 0.063 0.000 1.327 116 I CB -0.585 37.445 38.000 0.049 0.000 1.034 116 I HN 0.447 nan 8.210 nan 0.000 0.405 117 N N 0.575 119.310 118.700 0.057 0.000 2.036 117 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 117 N C 1.975 177.509 175.510 0.040 0.000 1.037 117 N CA 1.433 54.512 53.050 0.049 0.000 0.855 117 N CB -0.493 38.016 38.487 0.036 0.000 1.033 117 N HN 0.346 nan 8.380 nan 0.000 0.423 118 R N 0.391 120.912 120.500 0.035 0.000 2.117 118 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 118 R C 1.327 177.591 176.300 -0.060 0.000 1.143 118 R CA 1.327 57.423 56.100 -0.006 0.000 0.968 118 R CB -0.149 30.154 30.300 0.006 0.000 0.863 118 R HN 0.419 nan 8.270 nan 0.000 0.444 119 H N -1.920 117.150 119.070 0.001 0.000 2.526 119 H HA 0.125 4.681 4.556 -0.000 0.000 0.274 119 H C 0.615 175.940 175.328 -0.005 0.000 0.999 119 H CA 0.949 56.995 56.048 -0.004 0.000 1.157 119 H CB 1.036 30.791 29.762 -0.012 0.000 1.407 119 H HN 0.583 nan 8.280 nan 0.000 0.568 120 G N -0.056 108.784 108.800 0.066 0.000 2.164 120 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.154 120 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.154 120 G C 0.467 175.395 174.900 0.046 0.000 1.014 120 G CA -0.152 44.976 45.100 0.046 0.000 0.683 120 G HN 0.651 nan 8.290 nan 0.000 0.500 121 G N -0.778 108.055 108.800 0.056 0.000 2.685 121 G HA2 0.677 4.637 3.960 -0.000 0.000 0.298 121 G HA3 0.677 4.637 3.960 -0.000 0.000 0.298 121 G C -0.625 174.327 174.900 0.086 0.000 1.277 121 G CA 0.260 45.396 45.100 0.060 0.000 0.986 121 G HN 0.944 nan 8.290 nan 0.000 0.487 122 S N -0.793 114.985 115.700 0.131 0.000 2.566 122 S HA 0.705 5.174 4.470 -0.000 0.000 0.324 122 S C -0.015 174.713 174.600 0.214 0.000 1.081 122 S CA -0.281 58.046 58.200 0.210 0.000 1.105 122 S CB 0.358 63.785 63.200 0.378 0.000 0.981 122 S HN 1.181 nan 8.310 nan 0.000 0.464 123 A N 4.394 127.271 122.820 0.096 0.000 2.380 123 A HA 0.894 5.214 4.320 -0.000 0.000 0.315 123 A C -1.200 176.355 177.584 -0.049 0.000 1.101 123 A CA -0.637 51.428 52.037 0.046 0.000 0.771 123 A CB 0.914 19.946 19.000 0.053 0.000 1.287 123 A HN 0.710 nan 8.150 nan 0.000 0.436 124 I N 0.788 121.317 120.570 -0.068 0.000 2.436 124 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 124 I C 0.702 176.799 176.117 -0.033 0.000 1.010 124 I CA 0.045 61.280 61.300 -0.108 0.000 1.098 124 I CB 2.198 40.080 38.000 -0.197 0.000 1.266 124 I HN 0.724 nan 8.210 nan 0.000 0.434 125 G N 7.518 116.307 108.800 -0.019 0.000 2.356 125 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 125 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 125 G C -0.647 174.264 174.900 0.018 0.000 1.107 125 G CA -0.255 44.858 45.100 0.022 0.000 0.960 125 G HN 0.437 nan 8.290 nan 0.000 0.418 126 L N 2.311 123.551 121.223 0.029 0.000 2.365 126 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 126 L C 0.621 177.509 176.870 0.029 0.000 1.000 126 L CA -0.973 53.878 54.840 0.018 0.000 0.819 126 L CB 2.554 44.615 42.059 0.004 0.000 1.284 126 L HN 0.607 nan 8.230 nan 0.000 0.418 127 T N -1.924 112.646 114.554 0.027 0.000 2.952 127 T HA 0.363 4.712 4.350 -0.000 0.000 0.286 127 T C 1.141 175.853 174.700 0.020 0.000 1.024 127 T CA -0.122 61.997 62.100 0.032 0.000 1.029 127 T CB 1.785 70.674 68.868 0.036 0.000 1.094 127 T HN 0.679 nan 8.240 nan 0.000 0.515 128 G N 0.342 109.156 108.800 0.023 0.000 2.653 128 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 128 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 128 G C 1.239 176.154 174.900 0.024 0.000 1.138 128 G CA 0.131 45.245 45.100 0.025 0.000 0.782 128 G HN 0.761 nan 8.290 nan 0.000 0.535 129 K N 0.441 120.851 120.400 0.018 0.000 2.186 129 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 129 K C -0.134 176.471 176.600 0.008 0.000 1.052 129 K CA 0.137 56.431 56.287 0.011 0.000 0.965 129 K CB 0.034 32.535 32.500 0.002 0.000 0.746 129 K HN 0.158 nan 8.250 nan 0.000 0.457 130 D N 1.485 121.889 120.400 0.007 0.000 2.451 130 D HA 0.090 4.730 4.640 -0.000 0.000 0.254 130 D C 0.457 176.761 176.300 0.006 0.000 1.204 130 D CA 0.718 54.720 54.000 0.004 0.000 0.896 130 D CB 0.411 41.212 40.800 0.001 0.000 1.136 130 D HN 0.257 nan 8.370 nan 0.000 0.499 131 A N 3.907 126.730 122.820 0.005 0.000 2.798 131 A HA -0.360 3.960 4.320 -0.000 0.000 0.282 131 A C 0.791 178.382 177.584 0.011 0.000 1.464 131 A CA 1.310 53.352 52.037 0.007 0.000 0.844 131 A CB -2.100 16.905 19.000 0.008 0.000 1.006 131 A HN 0.780 nan 8.150 nan 0.000 0.577 132 E N -3.479 116.728 120.200 0.012 0.000 2.269 132 E HA -0.306 4.044 4.350 -0.000 0.000 0.223 132 E C 0.656 177.267 176.600 0.019 0.000 1.244 132 E CA 0.504 56.914 56.400 0.017 0.000 0.713 132 E CB -1.532 28.179 29.700 0.018 0.000 1.178 132 E HN 1.177 nan 8.360 nan 0.000 0.370 133 L N -0.032 121.201 121.223 0.017 0.000 2.043 133 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 133 L C 0.799 177.680 176.870 0.018 0.000 1.075 133 L CA 2.080 56.930 54.840 0.016 0.000 0.752 133 L CB 0.220 42.286 42.059 0.013 0.000 0.891 133 L HN 0.345 nan 8.230 nan 0.000 0.432 134 I N 0.182 120.767 120.570 0.024 0.000 2.448 134 I HA 0.294 4.464 4.170 -0.000 0.000 0.281 134 I C -0.167 175.976 176.117 0.043 0.000 1.027 134 I CA -0.246 61.071 61.300 0.029 0.000 1.111 134 I CB 1.202 39.219 38.000 0.029 0.000 1.236 134 I HN -0.027 nan 8.210 nan 0.000 0.452 135 R N 4.449 124.972 120.500 0.039 0.000 2.536 135 R HA 0.929 5.269 4.340 -0.000 0.000 0.279 135 R C -0.653 175.677 176.300 0.049 0.000 1.001 135 R CA -0.785 55.346 56.100 0.051 0.000 1.027 135 R CB 1.938 32.260 30.300 0.036 0.000 1.096 135 R HN 0.663 nan 8.270 nan 0.000 0.502 136 A N 1.660 124.527 122.820 0.078 0.000 2.605 136 A HA 0.427 4.747 4.320 -0.000 0.000 0.294 136 A C -1.596 175.947 177.584 -0.068 0.000 1.062 136 A CA -0.808 51.226 52.037 -0.005 0.000 0.682 136 A CB 1.697 20.674 19.000 -0.039 0.000 1.278 136 A HN 0.642 nan 8.150 nan 0.000 0.410 137 K N 0.754 121.016 120.400 -0.230 0.000 2.221 137 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 137 K C -0.279 176.004 176.600 -0.528 0.000 0.968 137 K CA -0.666 55.474 56.287 -0.246 0.000 0.846 137 K CB 1.408 33.847 32.500 -0.102 0.000 1.141 137 K HN 0.691 nan 8.250 nan 0.000 0.434 138 K N 4.570 124.757 120.400 -0.354 0.000 2.336 138 K HA 0.023 4.343 4.320 -0.000 0.000 0.290 138 K C -0.026 176.491 176.600 -0.139 0.000 1.067 138 K CA -0.504 55.629 56.287 -0.257 0.000 0.962 138 K CB 0.109 32.654 32.500 0.076 0.000 1.008 138 K HN 0.458 nan 8.250 nan 0.000 0.467 139 L N 4.525 125.653 121.223 -0.158 0.000 2.554 139 L HA -0.035 4.305 4.340 -0.000 0.000 0.293 139 L C -0.359 176.489 176.870 -0.037 0.000 1.252 139 L CA 1.406 56.196 54.840 -0.083 0.000 0.862 139 L CB 0.560 42.579 42.059 -0.068 0.000 1.113 139 L HN 0.712 nan 8.230 nan 0.000 0.510 140 T N 4.254 118.794 114.554 -0.024 0.000 3.368 140 T HA 0.304 4.654 4.350 -0.000 0.000 0.321 140 T C 0.066 174.763 174.700 -0.005 0.000 1.830 140 T CA -0.545 61.550 62.100 -0.009 0.000 1.494 140 T CB -0.606 68.258 68.868 -0.006 0.000 1.045 140 T HN 0.478 nan 8.240 nan 0.000 0.729 141 V N 2.956 122.868 119.914 -0.002 0.000 3.126 141 V HA -0.179 3.941 4.120 -0.000 0.000 0.257 141 V C 1.241 177.339 176.094 0.006 0.000 1.747 141 V CA 0.818 63.120 62.300 0.005 0.000 1.631 141 V CB -0.570 31.261 31.823 0.013 0.000 0.852 141 V HN 0.777 nan 8.190 nan 0.000 0.469 142 T N 7.208 121.766 114.554 0.006 0.000 2.940 142 T HA 0.271 4.621 4.350 -0.000 0.000 0.309 142 T C 0.583 175.289 174.700 0.010 0.000 1.056 142 T CA -0.370 61.733 62.100 0.006 0.000 1.137 142 T CB 0.685 69.555 68.868 0.004 0.000 0.976 142 T HN 0.678 nan 8.240 nan 0.000 0.547 143 R N 1.478 121.983 120.500 0.008 0.000 2.502 143 R HA 0.608 4.948 4.340 -0.000 0.000 0.188 143 R C 0.580 176.886 176.300 0.010 0.000 1.063 143 R CA -0.670 55.436 56.100 0.010 0.000 1.174 143 R CB 0.200 30.504 30.300 0.008 0.000 1.531 143 R HN 0.824 nan 8.270 nan 0.000 0.525 151 P HA 0.539 nan 4.420 nan 0.000 0.319 151 P C -1.841 175.462 177.300 0.005 0.000 1.486 151 P CA -0.626 62.477 63.100 0.004 0.000 1.201 151 P CB 2.037 33.740 31.700 0.004 0.000 1.579 152 E N 2.071 122.275 120.200 0.006 0.000 2.551 152 E HA 0.251 4.601 4.350 -0.000 0.000 0.321 152 E C -0.512 176.093 176.600 0.008 0.000 0.975 152 E CA -0.276 56.127 56.400 0.006 0.000 0.784 152 E CB 1.600 31.304 29.700 0.006 0.000 1.493 152 E HN 0.472 nan 8.360 nan 0.000 0.385 153 I N 3.153 123.728 120.570 0.008 0.000 2.588 153 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 153 I C 0.810 176.934 176.117 0.011 0.000 1.119 153 I CA -0.081 61.225 61.300 0.010 0.000 1.419 153 I CB 0.599 38.604 38.000 0.008 0.000 1.394 153 I HN 0.397 nan 8.210 nan 0.000 0.562 154 I N 6.774 127.353 120.570 0.015 0.000 2.330 154 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 154 I C 0.237 176.364 176.117 0.018 0.000 1.001 154 I CA -0.684 60.626 61.300 0.017 0.000 1.193 154 I CB 0.560 38.574 38.000 0.023 0.000 1.345 154 I HN 0.715 nan 8.210 nan 0.000 0.461 155 D N 6.866 127.272 120.400 0.011 0.000 2.406 155 D HA -0.109 4.531 4.640 -0.000 0.000 0.234 155 D C 0.401 176.705 176.300 0.007 0.000 1.196 155 D CA 0.167 54.170 54.000 0.005 0.000 0.881 155 D CB 1.693 42.488 40.800 -0.007 0.000 1.205 155 D HN 0.628 nan 8.370 nan 0.000 0.453 156 I N 0.005 120.575 120.570 0.000 0.000 4.082 156 I HA 0.252 4.422 4.170 -0.000 0.000 0.337 156 I C 1.180 177.274 176.117 -0.037 0.000 1.352 156 I CA 0.583 61.883 61.300 -0.000 0.000 1.097 156 I CB 0.100 38.111 38.000 0.019 0.000 1.048 156 I HN 0.860 nan 8.210 nan 0.000 0.393 157 G N 0.487 109.245 108.800 -0.069 0.000 2.384 157 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.204 157 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.204 157 G C -0.639 174.183 174.900 -0.129 0.000 1.237 157 G CA -0.845 44.153 45.100 -0.170 0.000 1.060 157 G HN 0.159 nan 8.290 nan 0.000 0.514 158 H N 0.397 119.526 119.070 0.098 0.000 3.205 158 H HA 0.463 5.018 4.556 -0.000 0.000 0.262 158 H C -0.122 175.356 175.328 0.250 0.000 1.333 158 H CA 0.504 56.676 56.048 0.207 0.000 1.499 158 H CB 0.002 29.815 29.762 0.085 0.000 1.609 158 H HN 0.480 nan 8.280 nan 0.000 0.498 159 V N 2.595 122.691 119.914 0.304 0.000 2.524 159 V HA 0.474 4.594 4.120 -0.000 0.000 0.297 159 V C 0.659 176.727 176.094 -0.044 0.000 1.035 159 V CA -0.947 61.439 62.300 0.143 0.000 0.867 159 V CB 2.069 33.931 31.823 0.066 0.000 1.004 159 V HN 0.813 nan 8.190 nan 0.000 0.426 160 G N 3.239 111.952 108.800 -0.146 0.000 2.537 160 G HA2 0.806 4.766 3.960 -0.000 0.000 0.323 160 G HA3 0.806 4.766 3.960 -0.000 0.000 0.323 160 G C -0.922 173.865 174.900 -0.188 0.000 1.207 160 G CA -0.624 44.223 45.100 -0.421 0.000 0.976 160 G HN 0.743 nan 8.290 nan 0.000 0.487 161 E N -0.058 120.022 120.200 -0.200 0.000 2.187 161 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 161 E C -0.685 175.861 176.600 -0.090 0.000 0.896 161 E CA -0.897 55.440 56.400 -0.104 0.000 0.766 161 E CB 2.378 32.027 29.700 -0.085 0.000 1.142 161 E HN 0.166 nan 8.360 nan 0.000 0.408 162 V N 3.152 123.038 119.914 -0.047 0.000 2.644 162 V HA -0.096 4.023 4.120 -0.000 0.000 0.305 162 V C 1.244 177.323 176.094 -0.026 0.000 1.053 162 V CA 1.511 63.795 62.300 -0.026 0.000 1.186 162 V CB 0.531 32.348 31.823 -0.010 0.000 0.895 162 V HN 1.057 nan 8.190 nan 0.000 0.490 163 T N 0.502 115.046 114.554 -0.017 0.000 2.955 163 T HA 0.474 4.824 4.350 -0.000 0.000 0.251 163 T C 0.561 175.260 174.700 -0.000 0.000 1.002 163 T CA 0.414 62.506 62.100 -0.012 0.000 0.970 163 T CB 0.803 69.664 68.868 -0.011 0.000 1.091 163 T HN 1.174 nan 8.240 nan 0.000 0.495 164 G N 0.332 109.135 108.800 0.005 0.000 2.596 164 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 164 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 164 G C -2.058 172.849 174.900 0.012 0.000 1.513 164 G CA -0.567 44.538 45.100 0.009 0.000 0.851 164 G HN 0.309 nan 8.290 nan 0.000 0.548 165 V N 1.336 121.257 119.914 0.012 0.000 2.656 165 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 165 V C -0.479 175.624 176.094 0.014 0.000 1.051 165 V CA -1.321 60.988 62.300 0.013 0.000 0.893 165 V CB 2.043 33.873 31.823 0.013 0.000 0.999 165 V HN 0.735 nan 8.190 nan 0.000 0.426 166 N N 2.995 121.704 118.700 0.016 0.000 2.439 166 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 166 N C 0.660 176.181 175.510 0.018 0.000 1.088 166 N CA -0.074 52.986 53.050 0.016 0.000 0.940 166 N CB 1.734 40.230 38.487 0.016 0.000 1.180 166 N HN 0.636 nan 8.380 nan 0.000 0.505 167 V N 2.158 122.083 119.914 0.018 0.000 3.052 167 V HA 0.265 4.385 4.120 -0.000 0.000 0.254 167 V C 2.045 178.153 176.094 0.023 0.000 1.100 167 V CA 1.150 63.462 62.300 0.021 0.000 1.112 167 V CB -0.655 31.179 31.823 0.019 0.000 0.738 167 V HN 0.450 nan 8.190 nan 0.000 0.469 168 G N 1.269 110.082 108.800 0.021 0.000 2.480 168 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 168 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 168 G C 1.432 176.349 174.900 0.027 0.000 1.200 168 G CA 1.492 46.605 45.100 0.022 0.000 0.782 168 G HN 0.459 nan 8.290 nan 0.000 0.554 169 L N 0.692 121.930 121.223 0.026 0.000 1.989 169 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 169 L C 2.807 179.699 176.870 0.037 0.000 1.071 169 L CA 1.461 56.318 54.840 0.028 0.000 0.749 169 L CB -0.778 41.293 42.059 0.021 0.000 0.890 169 L HN 0.254 nan 8.230 nan 0.000 0.431 170 L N -0.617 120.627 121.223 0.035 0.000 1.970 170 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 170 L C 2.473 179.374 176.870 0.053 0.000 1.071 170 L CA 1.633 56.499 54.840 0.042 0.000 0.751 170 L CB -0.854 41.226 42.059 0.035 0.000 0.889 170 L HN 0.384 nan 8.230 nan 0.000 0.432 171 N N 0.196 118.922 118.700 0.044 0.000 2.061 171 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 171 N C 1.875 177.416 175.510 0.052 0.000 1.030 171 N CA 2.001 55.077 53.050 0.043 0.000 0.856 171 N CB -0.354 38.152 38.487 0.031 0.000 1.023 171 N HN 0.419 nan 8.380 nan 0.000 0.424 172 M N 0.384 120.017 119.600 0.055 0.000 2.080 172 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 172 M C 1.860 178.225 176.300 0.108 0.000 1.068 172 M CA 1.535 56.875 55.300 0.067 0.000 1.109 172 M CB -0.401 32.236 32.600 0.061 0.000 1.342 172 M HN 0.015 nan 8.290 nan 0.000 0.405 173 L N 0.301 121.602 121.223 0.130 0.000 2.012 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 173 L C 2.562 179.570 176.870 0.230 0.000 1.073 173 L CA 1.321 56.296 54.840 0.225 0.000 0.748 173 L CB -0.921 41.226 42.059 0.146 0.000 0.891 173 L HN 0.264 nan 8.230 nan 0.000 0.431 174 V N -0.183 119.808 119.914 0.128 0.000 2.343 174 V HA -0.319 3.800 4.120 -0.000 0.000 0.247 174 V C 2.543 178.658 176.094 0.036 0.000 1.051 174 V CA 1.983 64.334 62.300 0.084 0.000 1.036 174 V CB -0.602 31.257 31.823 0.060 0.000 0.654 174 V HN 0.435 nan 8.190 nan 0.000 0.451 175 K N 0.603 121.022 120.400 0.033 0.000 2.063 175 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 175 K C 1.899 178.470 176.600 -0.048 0.000 1.048 175 K CA 1.589 57.876 56.287 0.000 0.000 0.928 175 K CB -0.569 31.939 32.500 0.014 0.000 0.713 175 K HN 0.528 nan 8.250 nan 0.000 0.442 176 G N 0.336 109.108 108.800 -0.047 0.000 2.882 176 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.206 176 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.206 176 G C -0.501 174.052 174.900 -0.578 0.000 1.155 176 G CA 0.505 45.475 45.100 -0.217 0.000 0.800 176 G HN 0.529 nan 8.290 nan 0.000 0.524 177 D N -1.737 118.460 120.400 -0.338 0.000 2.775 177 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 177 D C -0.156 175.919 176.300 -0.376 0.000 1.120 177 D CA 0.715 54.522 54.000 -0.321 0.000 0.708 177 D CB -1.660 38.951 40.800 -0.316 0.000 1.084 177 D HN 0.424 nan 8.370 nan 0.000 0.434 178 F N -0.604 119.354 119.950 0.013 0.000 2.575 178 F HA 0.619 5.146 4.527 -0.000 0.000 0.330 178 F C 0.980 176.789 175.800 0.014 0.000 1.056 178 F CA -1.237 56.772 58.000 0.014 0.000 0.964 178 F CB 1.430 40.439 39.000 0.015 0.000 1.258 178 F HN -0.252 nan 8.300 nan 0.000 0.484 179 I N 3.925 124.643 120.570 0.246 0.000 2.464 179 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 179 I C -2.467 173.711 176.117 0.103 0.000 1.040 179 I CA -2.035 59.343 61.300 0.130 0.000 1.153 179 I CB 1.155 39.206 38.000 0.085 0.000 1.274 179 I HN 0.133 nan 8.210 nan 0.000 0.469 180 P HA 0.148 nan 4.420 nan 0.000 0.274 180 P C -0.599 176.735 177.300 0.057 0.000 1.231 180 P CA -0.177 62.956 63.100 0.055 0.000 0.790 180 P CB 2.109 33.838 31.700 0.048 0.000 0.951 181 V N 4.705 124.650 119.914 0.052 0.000 2.376 181 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 181 V C 0.326 176.433 176.094 0.021 0.000 1.015 181 V CA -0.459 61.886 62.300 0.074 0.000 0.834 181 V CB 1.087 32.988 31.823 0.131 0.000 1.001 181 V HN 0.386 nan 8.190 nan 0.000 0.428 182 I N 4.674 125.192 120.570 -0.086 0.000 2.312 182 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 182 I C 0.776 176.610 176.117 -0.470 0.000 1.008 182 I CA -0.171 61.033 61.300 -0.161 0.000 1.226 182 I CB 1.624 39.566 38.000 -0.096 0.000 1.371 182 I HN 0.644 nan 8.210 nan 0.000 0.468 183 A N 8.303 130.977 122.820 -0.244 0.000 2.351 183 A HA 0.526 4.846 4.320 -0.000 0.000 0.257 183 A C -2.097 175.444 177.584 -0.072 0.000 1.087 183 A CA -1.220 50.752 52.037 -0.109 0.000 0.798 183 A CB -0.149 19.025 19.000 0.290 0.000 1.033 183 A HN 0.552 nan 8.150 nan 0.000 0.488 184 P HA 0.251 nan 4.420 nan 0.000 0.236 184 P C -0.589 176.743 177.300 0.054 0.000 1.709 184 P CA 0.149 63.260 63.100 0.018 0.000 0.942 184 P CB -0.418 31.302 31.700 0.034 0.000 1.615 185 I N -0.112 120.493 120.570 0.057 0.000 2.499 185 I HA 0.555 4.725 4.170 -0.000 0.000 0.296 185 I C 1.106 177.264 176.117 0.069 0.000 0.992 185 I CA -0.134 61.205 61.300 0.066 0.000 1.297 185 I CB 1.379 39.410 38.000 0.052 0.000 1.410 185 I HN 0.022 nan 8.210 nan 0.000 0.507 186 G N 3.707 112.569 108.800 0.103 0.000 2.642 186 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 186 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 186 G C -1.665 173.320 174.900 0.140 0.000 1.341 186 G CA -0.450 44.724 45.100 0.123 0.000 0.916 186 G HN 0.332 nan 8.290 nan 0.000 0.474 187 V N 0.887 120.875 119.914 0.124 0.000 2.407 187 V HA 0.660 4.780 4.120 -0.000 0.000 0.291 187 V C 1.066 177.249 176.094 0.148 0.000 1.018 187 V CA -0.320 62.031 62.300 0.086 0.000 0.842 187 V CB 0.921 32.762 31.823 0.029 0.000 0.996 187 V HN 1.049 nan 8.190 nan 0.000 0.426 188 G N 2.842 111.759 108.800 0.195 0.000 2.684 188 G HA2 0.292 4.252 3.960 -0.000 0.000 0.255 188 G HA3 0.292 4.252 3.960 -0.000 0.000 0.255 188 G C 1.291 176.258 174.900 0.111 0.000 1.219 188 G CA 0.355 45.619 45.100 0.272 0.000 0.901 188 G HN 0.951 nan 8.290 nan 0.000 0.548 189 S N 0.095 115.855 115.700 0.099 0.000 2.369 189 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 189 S C 1.553 176.172 174.600 0.031 0.000 1.043 189 S CA 1.557 59.789 58.200 0.054 0.000 1.074 189 S CB -0.372 62.857 63.200 0.049 0.000 0.962 189 S HN 0.470 nan 8.310 nan 0.000 0.433 190 N N 1.852 120.567 118.700 0.025 0.000 2.878 190 N HA 0.264 5.003 4.740 -0.000 0.000 0.282 190 N C 1.197 176.690 175.510 -0.029 0.000 1.284 190 N CA 0.650 53.699 53.050 -0.002 0.000 1.053 190 N CB -0.506 37.980 38.487 -0.002 0.000 1.382 190 N HN 0.725 nan 8.380 nan 0.000 0.529 191 G N 0.290 109.075 108.800 -0.026 0.000 2.322 191 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.264 191 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.264 191 G C 0.385 175.231 174.900 -0.091 0.000 0.992 191 G CA 1.243 46.315 45.100 -0.046 0.000 0.624 191 G HN 0.573 nan 8.290 nan 0.000 0.543 192 E N 0.877 120.990 120.200 -0.145 0.000 2.570 192 E HA 0.505 4.855 4.350 -0.000 0.000 0.263 192 E C 0.613 177.023 176.600 -0.317 0.000 1.390 192 E CA 0.567 56.807 56.400 -0.266 0.000 1.115 192 E CB 0.127 29.590 29.700 -0.394 0.000 0.970 192 E HN 0.449 nan 8.360 nan 0.000 0.545 193 S N -1.042 114.387 115.700 -0.451 0.000 2.600 193 S HA 0.629 5.099 4.470 -0.000 0.000 0.300 193 S C -1.168 173.101 174.600 -0.552 0.000 1.087 193 S CA -0.827 57.155 58.200 -0.363 0.000 0.965 193 S CB 0.596 63.685 63.200 -0.185 0.000 1.089 193 S HN 0.429 nan 8.310 nan 0.000 0.496 194 Y N 0.572 120.869 120.300 -0.005 0.000 2.457 194 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 194 Y C 0.194 176.114 175.900 0.034 0.000 0.994 194 Y CA -0.784 57.334 58.100 0.031 0.000 1.031 194 Y CB 1.640 40.121 38.460 0.035 0.000 1.246 194 Y HN 0.691 nan 8.280 nan 0.000 0.449 195 N N 3.948 122.783 118.700 0.225 0.000 2.472 195 N HA 0.533 5.273 4.740 -0.000 0.000 0.277 195 N C -1.377 174.209 175.510 0.126 0.000 1.081 195 N CA -0.075 53.054 53.050 0.133 0.000 0.973 195 N CB 0.633 39.175 38.487 0.091 0.000 1.105 195 N HN 0.552 nan 8.380 nan 0.000 0.470 196 I N 1.947 122.575 120.570 0.096 0.000 2.582 196 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 196 I C -0.043 176.113 176.117 0.065 0.000 1.066 196 I CA -0.900 60.442 61.300 0.070 0.000 1.053 196 I CB 1.976 40.009 38.000 0.055 0.000 1.241 196 I HN 0.581 nan 8.210 nan 0.000 0.421 197 N N 3.243 121.979 118.700 0.061 0.000 2.440 197 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 197 N C 1.205 176.741 175.510 0.044 0.000 1.239 197 N CA 0.149 53.238 53.050 0.065 0.000 0.909 197 N CB 1.191 39.711 38.487 0.055 0.000 1.066 197 N HN 0.826 nan 8.380 nan 0.000 0.474 198 A N 3.740 126.590 122.820 0.049 0.000 2.042 198 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 198 A C 1.525 179.119 177.584 0.017 0.000 1.167 198 A CA 1.572 53.627 52.037 0.030 0.000 0.649 198 A CB -0.191 18.836 19.000 0.046 0.000 0.809 198 A HN 0.809 nan 8.150 nan 0.000 0.457 199 D N -0.267 120.143 120.400 0.017 0.000 2.149 199 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 199 D C 1.812 178.117 176.300 0.008 0.000 0.972 199 D CA 0.942 54.948 54.000 0.009 0.000 0.835 199 D CB -0.260 40.539 40.800 -0.001 0.000 0.966 199 D HN 0.469 nan 8.370 nan 0.000 0.476 200 L N 0.357 121.586 121.223 0.009 0.000 2.217 200 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 200 L C 2.450 179.323 176.870 0.006 0.000 1.107 200 L CA 0.360 55.203 54.840 0.006 0.000 0.783 200 L CB 0.037 42.099 42.059 0.004 0.000 0.919 200 L HN -0.106 nan 8.230 nan 0.000 0.442 201 V N -0.546 119.372 119.914 0.007 0.000 2.346 201 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 201 V C 2.591 178.687 176.094 0.003 0.000 1.037 201 V CA 1.520 63.822 62.300 0.003 0.000 1.029 201 V CB -0.358 31.464 31.823 -0.002 0.000 0.663 201 V HN 0.434 nan 8.190 nan 0.000 0.454 202 A N 0.197 123.019 122.820 0.004 0.000 2.070 202 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 202 A C 2.267 179.863 177.584 0.020 0.000 1.159 202 A CA 1.854 53.899 52.037 0.013 0.000 0.656 202 A CB -0.855 18.157 19.000 0.021 0.000 0.800 202 A HN 0.549 nan 8.150 nan 0.000 0.453 203 G N -0.681 108.128 108.800 0.016 0.000 2.426 203 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 203 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 203 G C 1.600 176.509 174.900 0.014 0.000 1.156 203 G CA 0.582 45.692 45.100 0.017 0.000 0.802 203 G HN 0.372 nan 8.290 nan 0.000 0.534 204 K N 0.526 120.932 120.400 0.010 0.000 2.103 204 K HA 0.084 4.403 4.320 -0.000 0.000 0.204 204 K C 2.514 179.121 176.600 0.011 0.000 1.052 204 K CA 0.382 56.673 56.287 0.008 0.000 0.945 204 K CB -0.682 31.820 32.500 0.004 0.000 0.722 204 K HN 0.227 nan 8.250 nan 0.000 0.443 205 V N 1.682 121.604 119.914 0.013 0.000 2.490 205 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 205 V C 2.375 178.482 176.094 0.021 0.000 1.061 205 V CA 1.904 64.213 62.300 0.016 0.000 1.064 205 V CB -0.544 31.287 31.823 0.014 0.000 0.670 205 V HN 0.281 nan 8.190 nan 0.000 0.461 206 A N -0.871 121.964 122.820 0.024 0.000 1.897 206 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 206 A C 2.167 179.764 177.584 0.022 0.000 1.181 206 A CA 1.493 53.547 52.037 0.028 0.000 0.620 206 A CB -0.389 18.631 19.000 0.034 0.000 0.821 206 A HN 0.577 nan 8.150 nan 0.000 0.443 207 E N -0.232 119.978 120.200 0.017 0.000 2.051 207 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 207 E C 2.221 178.829 176.600 0.012 0.000 0.991 207 E CA 1.025 57.432 56.400 0.013 0.000 0.799 207 E CB -0.251 29.455 29.700 0.010 0.000 0.748 207 E HN 0.596 nan 8.360 nan 0.000 0.449 208 A N 0.552 123.380 122.820 0.013 0.000 2.067 208 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 208 A C 1.908 179.501 177.584 0.015 0.000 1.158 208 A CA 0.828 52.873 52.037 0.013 0.000 0.661 208 A CB -0.131 18.877 19.000 0.013 0.000 0.801 208 A HN 0.148 nan 8.150 nan 0.000 0.452 209 L N -1.781 119.452 121.223 0.018 0.000 2.693 209 L HA 0.107 4.447 4.340 -0.000 0.000 0.235 209 L C -0.021 176.859 176.870 0.018 0.000 1.127 209 L CA -0.270 54.582 54.840 0.020 0.000 0.914 209 L CB 0.198 42.273 42.059 0.027 0.000 1.193 209 L HN 0.084 nan 8.230 nan 0.000 0.502 210 K N 0.589 120.998 120.400 0.015 0.000 3.278 210 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 210 K C 0.183 176.791 176.600 0.013 0.000 0.955 210 K CA 0.826 57.119 56.287 0.011 0.000 0.723 210 K CB -2.028 30.475 32.500 0.006 0.000 1.382 210 K HN 0.330 nan 8.250 nan 0.000 0.461 211 A N 0.517 123.351 122.820 0.023 0.000 2.425 211 A HA 0.244 4.564 4.320 -0.000 0.000 0.249 211 A C 1.591 179.193 177.584 0.030 0.000 1.084 211 A CA 0.346 52.403 52.037 0.033 0.000 0.781 211 A CB 0.416 19.445 19.000 0.048 0.000 1.019 211 A HN 0.387 nan 8.150 nan 0.000 0.490 212 E N 1.386 121.601 120.200 0.026 0.000 2.204 212 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 212 E C 0.419 177.051 176.600 0.053 0.000 0.989 212 E CA 1.616 58.015 56.400 -0.002 0.000 0.824 212 E CB 0.035 29.684 29.700 -0.085 0.000 0.756 212 E HN 0.544 nan 8.360 nan 0.000 0.477 213 K N -0.138 120.332 120.400 0.116 0.000 2.553 213 K HA 0.271 4.591 4.320 -0.000 0.000 0.250 213 K C -2.041 174.634 176.600 0.125 0.000 0.953 213 K CA -0.883 55.494 56.287 0.149 0.000 0.800 213 K CB 1.243 33.903 32.500 0.267 0.000 1.243 213 K HN 0.073 nan 8.250 nan 0.000 0.435 214 L N 5.088 126.375 121.223 0.106 0.000 2.265 214 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 214 L C -1.171 175.765 176.870 0.109 0.000 1.033 214 L CA 0.041 54.935 54.840 0.091 0.000 0.814 214 L CB 0.954 43.054 42.059 0.068 0.000 1.203 214 L HN 0.692 nan 8.230 nan 0.000 0.423 215 M N 6.319 125.981 119.600 0.104 0.000 2.149 215 M HA 0.446 4.926 4.480 -0.000 0.000 0.342 215 M C -1.160 175.183 176.300 0.070 0.000 1.068 215 M CA -0.241 55.118 55.300 0.098 0.000 0.991 215 M CB 1.350 34.010 32.600 0.100 0.000 1.596 215 M HN 0.498 nan 8.290 nan 0.000 0.439 216 L N 5.740 126.983 121.223 0.033 0.000 2.295 216 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 216 L C -0.984 175.869 176.870 -0.028 0.000 1.018 216 L CA -0.522 54.323 54.840 0.008 0.000 0.841 216 L CB 0.929 42.987 42.059 -0.001 0.000 1.218 216 L HN 0.618 nan 8.230 nan 0.000 0.424 217 L N 3.138 124.352 121.223 -0.014 0.000 2.290 217 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 217 L C 0.376 177.195 176.870 -0.086 0.000 1.078 217 L CA 0.196 55.009 54.840 -0.045 0.000 0.815 217 L CB 1.530 43.578 42.059 -0.018 0.000 1.162 217 L HN 0.547 nan 8.230 nan 0.000 0.435 218 T N -0.037 114.462 114.554 -0.092 0.000 2.812 218 T HA 0.247 4.597 4.350 -0.000 0.000 0.294 218 T C 0.539 175.183 174.700 -0.093 0.000 1.159 218 T CA -0.630 61.411 62.100 -0.097 0.000 1.008 218 T CB 1.317 70.133 68.868 -0.087 0.000 1.289 218 T HN 0.679 nan 8.240 nan 0.000 0.514 219 N N 1.044 119.692 118.700 -0.087 0.000 2.446 219 N HA 0.157 4.896 4.740 -0.000 0.000 0.179 219 N C 0.634 176.109 175.510 -0.059 0.000 1.054 219 N CA 0.238 53.245 53.050 -0.072 0.000 0.905 219 N CB -0.275 38.174 38.487 -0.064 0.000 0.973 219 N HN 0.567 nan 8.380 nan 0.000 0.448 220 I N -0.546 119.985 120.570 -0.065 0.000 2.918 220 I HA 0.392 4.562 4.170 -0.000 0.000 0.316 220 I C 1.061 177.142 176.117 -0.060 0.000 1.001 220 I CA -0.694 60.572 61.300 -0.058 0.000 1.142 220 I CB 1.424 39.384 38.000 -0.067 0.000 1.356 220 I HN 0.075 nan 8.210 nan 0.000 0.524 221 A N 3.241 126.031 122.820 -0.050 0.000 2.168 221 A HA 0.426 4.746 4.320 -0.000 0.000 0.215 221 A C 0.835 178.385 177.584 -0.057 0.000 1.152 221 A CA 1.154 53.161 52.037 -0.049 0.000 0.716 221 A CB -0.868 18.111 19.000 -0.035 0.000 0.794 221 A HN 1.074 nan 8.150 nan 0.000 0.465 222 G N -2.243 106.520 108.800 -0.061 0.000 2.359 222 G HA2 0.332 4.292 3.960 -0.000 0.000 0.293 222 G HA3 0.332 4.292 3.960 -0.000 0.000 0.293 222 G C -1.064 173.801 174.900 -0.059 0.000 1.300 222 G CA -0.482 44.582 45.100 -0.060 0.000 0.888 222 G HN 0.635 nan 8.290 nan 0.000 0.541 223 L N 0.481 121.673 121.223 -0.051 0.000 2.418 223 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 223 L C 0.318 177.160 176.870 -0.047 0.000 1.135 223 L CA -0.063 54.741 54.840 -0.060 0.000 0.870 223 L CB 0.174 42.203 42.059 -0.050 0.000 1.154 223 L HN 0.545 nan 8.230 nan 0.000 0.462 224 M N 3.970 123.537 119.600 -0.056 0.000 2.456 224 M HA 0.330 4.810 4.480 -0.000 0.000 0.324 224 M C -0.478 175.804 176.300 -0.030 0.000 1.124 224 M CA -0.976 54.303 55.300 -0.036 0.000 0.959 224 M CB 1.666 34.247 32.600 -0.032 0.000 1.692 224 M HN 0.575 nan 8.290 nan 0.000 0.444 225 D N 1.808 122.200 120.400 -0.014 0.000 2.372 225 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 225 D C 0.292 176.596 176.300 0.006 0.000 1.297 225 D CA -0.208 53.790 54.000 -0.004 0.000 0.958 225 D CB 0.517 41.317 40.800 0.000 0.000 1.114 225 D HN 0.518 nan 8.370 nan 0.000 0.496 226 K N -0.967 119.443 120.400 0.017 0.000 2.360 226 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 226 K C 1.478 178.092 176.600 0.023 0.000 1.046 226 K CA 1.179 57.484 56.287 0.030 0.000 0.940 226 K CB -0.180 32.339 32.500 0.031 0.000 0.748 226 K HN 0.311 nan 8.250 nan 0.000 0.465 227 Q N -0.870 118.938 119.800 0.014 0.000 2.360 227 Q HA 0.150 4.490 4.340 -0.000 0.000 0.202 227 Q C 1.006 177.011 176.000 0.008 0.000 0.915 227 Q CA 0.615 56.424 55.803 0.010 0.000 0.943 227 Q CB 1.107 29.849 28.738 0.007 0.000 1.064 227 Q HN 0.448 nan 8.270 nan 0.000 0.511 228 G N -1.042 107.762 108.800 0.006 0.000 2.213 228 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 228 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 228 G C 0.214 175.112 174.900 -0.004 0.000 0.992 228 G CA -0.387 44.714 45.100 0.002 0.000 0.632 228 G HN 0.183 nan 8.290 nan 0.000 0.511 229 Q N 0.729 120.527 119.800 -0.003 0.000 2.327 229 Q HA 0.560 4.900 4.340 -0.000 0.000 0.254 229 Q C 0.566 176.562 176.000 -0.008 0.000 0.952 229 Q CA -0.185 55.616 55.803 -0.003 0.000 0.884 229 Q CB 1.553 30.290 28.738 -0.001 0.000 1.224 229 Q HN 0.271 nan 8.270 nan 0.000 0.422 230 V N 4.011 123.921 119.914 -0.008 0.000 2.686 230 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 230 V C 0.230 176.323 176.094 -0.003 0.000 1.057 230 V CA -0.362 61.932 62.300 -0.010 0.000 1.012 230 V CB 1.172 32.989 31.823 -0.009 0.000 1.006 230 V HN 0.586 nan 8.190 nan 0.000 0.477 231 L N 3.804 125.024 121.223 -0.004 0.000 2.317 231 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 231 L C 0.146 177.023 176.870 0.011 0.000 1.024 231 L CA 0.071 54.911 54.840 0.001 0.000 0.810 231 L CB 1.996 44.052 42.059 -0.004 0.000 1.240 231 L HN 0.663 nan 8.230 nan 0.000 0.427 232 T N 0.393 114.957 114.554 0.017 0.000 2.908 232 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 232 T C 0.286 174.997 174.700 0.018 0.000 1.034 232 T CA -0.333 61.784 62.100 0.028 0.000 1.010 232 T CB 1.689 70.577 68.868 0.033 0.000 1.068 232 T HN 0.938 nan 8.240 nan 0.000 0.481 233 G N 2.099 110.912 108.800 0.021 0.000 2.290 233 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.270 233 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.270 233 G C -0.305 174.599 174.900 0.008 0.000 0.891 233 G CA -0.088 45.018 45.100 0.010 0.000 1.321 233 G HN 0.650 nan 8.290 nan 0.000 0.425 234 L N 1.087 122.315 121.223 0.008 0.000 2.343 234 L HA 0.622 4.961 4.340 -0.000 0.000 0.275 234 L C 1.250 178.122 176.870 0.003 0.000 1.056 234 L CA -0.397 54.445 54.840 0.004 0.000 0.804 234 L CB 1.646 43.706 42.059 0.001 0.000 1.203 234 L HN 0.594 nan 8.230 nan 0.000 0.440 235 S N -0.184 115.517 115.700 0.001 0.000 2.681 235 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 235 S C 0.954 175.553 174.600 -0.000 0.000 1.209 235 S CA -0.359 57.842 58.200 0.001 0.000 0.988 235 S CB 1.353 64.553 63.200 0.000 0.000 1.006 235 S HN 0.643 nan 8.310 nan 0.000 0.558 236 T N 1.342 115.895 114.554 -0.000 0.000 2.746 236 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 236 T C 1.472 176.171 174.700 -0.001 0.000 1.039 236 T CA 1.837 63.936 62.100 -0.001 0.000 1.142 236 T CB -0.585 68.283 68.868 -0.001 0.000 0.866 236 T HN 0.705 nan 8.240 nan 0.000 0.444 237 E N 1.789 121.988 120.200 -0.001 0.000 2.031 237 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 237 E C 2.356 178.956 176.600 -0.001 0.000 0.994 237 E CA 1.023 57.422 56.400 -0.001 0.000 0.800 237 E CB -0.434 29.266 29.700 -0.000 0.000 0.752 237 E HN 0.532 nan 8.360 nan 0.000 0.447 238 Q N -0.007 119.792 119.800 -0.001 0.000 2.368 238 Q HA -0.105 4.235 4.340 -0.000 0.000 0.210 238 Q C 1.852 177.850 176.000 -0.003 0.000 0.982 238 Q CA 0.823 56.625 55.803 -0.001 0.000 0.884 238 Q CB 0.061 28.799 28.738 -0.001 0.000 0.933 238 Q HN 0.152 nan 8.270 nan 0.000 0.460 239 V N 1.373 121.285 119.914 -0.004 0.000 2.725 239 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 239 V C 1.664 177.754 176.094 -0.006 0.000 1.058 239 V CA 1.094 63.390 62.300 -0.007 0.000 1.080 239 V CB -0.203 31.615 31.823 -0.008 0.000 0.713 239 V HN 0.448 nan 8.190 nan 0.000 0.465 240 N N 0.341 119.039 118.700 -0.003 0.000 2.244 240 N HA -0.195 4.544 4.740 -0.000 0.000 0.183 240 N C 1.732 177.243 175.510 0.001 0.000 1.016 240 N CA 1.115 54.164 53.050 -0.001 0.000 0.866 240 N CB -0.079 38.408 38.487 -0.000 0.000 0.980 240 N HN 0.515 nan 8.380 nan 0.000 0.430 241 E N 1.053 121.254 120.200 0.001 0.000 2.085 241 E HA -0.046 4.303 4.350 -0.000 0.000 0.194 241 E C 1.957 178.560 176.600 0.005 0.000 0.994 241 E CA 0.842 57.243 56.400 0.003 0.000 0.801 241 E CB -0.083 29.619 29.700 0.002 0.000 0.743 241 E HN 0.285 nan 8.360 nan 0.000 0.453 242 L N 0.209 121.433 121.223 0.002 0.000 2.376 242 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 242 L C 2.192 179.066 176.870 0.006 0.000 1.133 242 L CA 0.423 55.264 54.840 0.002 0.000 0.816 242 L CB -0.142 41.912 42.059 -0.009 0.000 0.933 242 L HN 0.205 nan 8.230 nan 0.000 0.449 243 I N -0.331 120.242 120.570 0.005 0.000 2.406 243 I HA -0.203 3.967 4.170 -0.000 0.000 0.249 243 I C 2.676 178.805 176.117 0.019 0.000 1.122 243 I CA 0.981 62.287 61.300 0.009 0.000 1.431 243 I CB -0.090 37.912 38.000 0.004 0.000 1.087 243 I HN 0.213 nan 8.210 nan 0.000 0.424 244 A N -0.013 122.816 122.820 0.014 0.000 1.855 244 A HA -0.221 4.099 4.320 -0.000 0.000 0.213 244 A C 2.008 179.603 177.584 0.019 0.000 1.195 244 A CA 1.539 53.585 52.037 0.015 0.000 0.610 244 A CB -0.668 18.338 19.000 0.010 0.000 0.837 244 A HN 0.300 nan 8.150 nan 0.000 0.444 245 D N -0.781 119.630 120.400 0.019 0.000 2.248 245 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 245 D C 1.520 177.840 176.300 0.034 0.000 1.013 245 D CA 2.441 56.455 54.000 0.022 0.000 0.883 245 D CB -0.366 40.447 40.800 0.022 0.000 0.915 245 D HN 0.784 nan 8.370 nan 0.000 0.448 246 G N -2.165 106.664 108.800 0.050 0.000 2.144 246 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 246 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 246 G C 1.124 176.106 174.900 0.137 0.000 0.988 246 G CA 0.969 46.117 45.100 0.080 0.000 0.659 246 G HN 0.378 nan 8.290 nan 0.000 0.522 247 T N 0.188 114.795 114.554 0.088 0.000 2.857 247 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 247 T C 1.222 175.939 174.700 0.028 0.000 1.048 247 T CA 1.082 63.225 62.100 0.072 0.000 1.139 247 T CB 0.206 69.088 68.868 0.025 0.000 0.874 247 T HN 0.407 nan 8.240 nan 0.000 0.455 248 I N 2.295 122.863 120.570 -0.004 0.000 2.359 248 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 248 I C -0.869 175.211 176.117 -0.062 0.000 1.018 248 I CA -1.134 60.097 61.300 -0.115 0.000 1.173 248 I CB 0.795 38.747 38.000 -0.081 0.000 1.326 248 I HN 0.245 nan 8.210 nan 0.000 0.462 249 Y N 4.273 124.547 120.300 -0.043 0.000 2.665 249 Y HA 0.900 5.450 4.550 -0.000 0.000 0.336 249 Y C 0.697 176.547 175.900 -0.082 0.000 1.085 249 Y CA -0.794 57.274 58.100 -0.054 0.000 1.096 249 Y CB 0.160 38.592 38.460 -0.047 0.000 1.301 249 Y HN 0.681 nan 8.280 nan 0.000 0.493 250 G N 0.665 109.565 108.800 0.166 0.000 2.614 250 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.303 250 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.303 250 G C 1.098 175.909 174.900 -0.148 0.000 1.270 250 G CA 0.699 45.799 45.100 0.001 0.000 0.988 250 G HN 1.872 nan 8.290 nan 0.000 0.551 251 G N -0.516 108.140 108.800 -0.241 0.000 2.601 251 G HA2 0.073 4.033 3.960 -0.000 0.000 0.214 251 G HA3 0.073 4.033 3.960 -0.000 0.000 0.214 251 G C 1.502 176.306 174.900 -0.161 0.000 1.132 251 G CA 1.896 46.853 45.100 -0.238 0.000 0.761 251 G HN 0.937 nan 8.290 nan 0.000 0.550 252 M N -0.698 118.798 119.600 -0.174 0.000 2.414 252 M HA 0.428 4.908 4.480 -0.000 0.000 0.251 252 M C 1.844 178.073 176.300 -0.119 0.000 1.116 252 M CA 0.426 55.630 55.300 -0.160 0.000 1.056 252 M CB 0.145 32.606 32.600 -0.232 0.000 1.388 252 M HN 0.079 nan 8.290 nan 0.000 0.487 253 L N 0.398 121.561 121.223 -0.101 0.000 2.056 253 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 253 L C -0.699 176.142 176.870 -0.048 0.000 1.078 253 L CA 1.145 55.948 54.840 -0.062 0.000 0.749 253 L CB -1.794 40.241 42.059 -0.041 0.000 0.901 253 L HN 0.226 nan 8.230 nan 0.000 0.433 254 P HA -0.160 nan 4.420 nan 0.000 0.215 254 P C 1.442 178.723 177.300 -0.031 0.000 1.157 254 P CA 1.199 64.281 63.100 -0.032 0.000 0.863 254 P CB 0.078 31.761 31.700 -0.028 0.000 0.787 255 K N -0.405 119.968 120.400 -0.044 0.000 2.000 255 K HA -0.201 4.119 4.320 -0.000 0.000 0.218 255 K C 2.033 178.615 176.600 -0.029 0.000 1.053 255 K CA 1.708 57.971 56.287 -0.039 0.000 0.946 255 K CB -0.874 31.591 32.500 -0.058 0.000 0.723 255 K HN -0.001 nan 8.250 nan 0.000 0.446 256 I N 0.670 121.217 120.570 -0.037 0.000 2.614 256 I HA -0.212 3.958 4.170 -0.000 0.000 0.258 256 I C 2.455 178.563 176.117 -0.015 0.000 1.189 256 I CA 0.785 62.070 61.300 -0.025 0.000 1.462 256 I CB -0.023 37.958 38.000 -0.032 0.000 1.092 256 I HN 0.176 nan 8.210 nan 0.000 0.442 257 R N 0.297 120.786 120.500 -0.018 0.000 2.057 257 R HA -0.218 4.122 4.340 -0.000 0.000 0.229 257 R C 2.704 179.000 176.300 -0.006 0.000 1.136 257 R CA 1.910 58.004 56.100 -0.011 0.000 0.952 257 R CB -0.815 29.478 30.300 -0.012 0.000 0.848 257 R HN 0.652 nan 8.270 nan 0.000 0.430 258 C N 0.328 119.625 119.300 -0.006 0.000 2.403 258 C HA -0.002 4.457 4.460 -0.000 0.000 0.277 258 C C 2.678 177.672 174.990 0.006 0.000 1.248 258 C CA 0.913 59.931 59.018 0.000 0.000 1.762 258 C CB -1.189 26.552 27.740 0.001 0.000 2.014 258 C HN 0.552 nan 8.230 nan 0.000 0.486 259 A N 0.090 122.913 122.820 0.007 0.000 2.169 259 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 259 A C 2.277 179.869 177.584 0.014 0.000 1.153 259 A CA 1.003 53.049 52.037 0.015 0.000 0.756 259 A CB -0.415 18.597 19.000 0.020 0.000 0.813 259 A HN 0.715 nan 8.150 nan 0.000 0.471 260 L N -1.200 120.027 121.223 0.007 0.000 2.168 260 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 260 L C 2.366 179.239 176.870 0.005 0.000 1.078 260 L CA 0.834 55.678 54.840 0.005 0.000 0.780 260 L CB -0.637 41.423 42.059 0.001 0.000 0.939 260 L HN 0.416 nan 8.230 nan 0.000 0.451 261 E N 0.788 120.990 120.200 0.003 0.000 2.118 261 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 261 E C 2.241 178.845 176.600 0.006 0.000 0.992 261 E CA 1.261 57.662 56.400 0.003 0.000 0.804 261 E CB -0.106 29.595 29.700 0.001 0.000 0.741 261 E HN 0.466 nan 8.360 nan 0.000 0.458 262 A N 0.894 123.720 122.820 0.010 0.000 1.933 262 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 262 A C 2.438 180.030 177.584 0.013 0.000 1.175 262 A CA 1.195 53.241 52.037 0.014 0.000 0.628 262 A CB -0.407 18.605 19.000 0.021 0.000 0.814 262 A HN 0.129 nan 8.150 nan 0.000 0.444 263 V N -0.378 119.543 119.914 0.012 0.000 2.788 263 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 263 V C 2.528 178.625 176.094 0.005 0.000 1.068 263 V CA 1.969 64.274 62.300 0.009 0.000 1.090 263 V CB -0.130 31.698 31.823 0.009 0.000 0.710 263 V HN 0.736 nan 8.190 nan 0.000 0.467 264 Q N 1.218 121.021 119.800 0.004 0.000 2.331 264 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 264 Q C 1.883 177.885 176.000 0.002 0.000 0.944 264 Q CA 1.639 57.444 55.803 0.002 0.000 0.892 264 Q CB -0.368 28.370 28.738 0.001 0.000 0.983 264 Q HN 0.472 nan 8.270 nan 0.000 0.482 265 G N -0.960 107.843 108.800 0.004 0.000 2.985 265 G HA2 0.328 4.288 3.960 -0.000 0.000 0.209 265 G HA3 0.328 4.288 3.960 -0.000 0.000 0.209 265 G C 0.745 175.648 174.900 0.004 0.000 1.165 265 G CA 0.064 45.166 45.100 0.004 0.000 0.776 265 G HN 0.736 nan 8.290 nan 0.000 0.541 266 G N -1.274 107.529 108.800 0.004 0.000 2.134 266 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 266 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 266 G C 0.053 174.956 174.900 0.004 0.000 0.993 266 G CA -0.050 45.051 45.100 0.002 0.000 0.669 266 G HN 0.622 nan 8.290 nan 0.000 0.519 267 V N 1.105 121.024 119.914 0.008 0.000 2.509 267 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 267 V C 1.826 177.925 176.094 0.008 0.000 1.047 267 V CA 0.608 62.916 62.300 0.013 0.000 0.952 267 V CB 1.379 33.216 31.823 0.024 0.000 0.988 267 V HN 0.324 nan 8.190 nan 0.000 0.469 268 T N 2.392 116.947 114.554 0.003 0.000 2.915 268 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 268 T C 0.631 175.331 174.700 -0.000 0.000 1.071 268 T CA 1.459 63.555 62.100 -0.007 0.000 1.132 268 T CB -0.073 68.778 68.868 -0.028 0.000 0.878 268 T HN 0.874 nan 8.240 nan 0.000 0.479 269 S N -0.391 115.319 115.700 0.017 0.000 2.560 269 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 269 S C -1.198 173.432 174.600 0.049 0.000 1.141 269 S CA -0.897 57.315 58.200 0.019 0.000 0.902 269 S CB 1.441 64.640 63.200 -0.001 0.000 1.104 269 S HN 0.343 nan 8.310 nan 0.000 0.454 270 A N 2.121 124.973 122.820 0.054 0.000 2.312 270 A HA 0.841 5.160 4.320 -0.000 0.000 0.328 270 A C -0.779 176.899 177.584 0.158 0.000 1.158 270 A CA -0.460 51.630 52.037 0.089 0.000 0.821 270 A CB 0.807 19.844 19.000 0.062 0.000 1.170 270 A HN 1.099 nan 8.150 nan 0.000 0.490 271 H N 2.117 121.204 119.070 0.027 0.000 3.240 271 H HA 0.386 4.942 4.556 -0.000 0.000 0.326 271 H C -1.215 174.120 175.328 0.012 0.000 1.015 271 H CA -1.152 54.909 56.048 0.020 0.000 1.504 271 H CB 0.533 30.313 29.762 0.030 0.000 1.754 271 H HN 0.419 nan 8.280 nan 0.000 0.505 272 I N 6.716 127.270 120.570 -0.026 0.000 2.396 272 I HA 0.196 4.365 4.170 -0.000 0.000 0.289 272 I C 0.479 176.443 176.117 -0.255 0.000 1.056 272 I CA -0.019 61.216 61.300 -0.107 0.000 1.365 272 I CB -0.238 37.728 38.000 -0.056 0.000 1.407 272 I HN 0.534 nan 8.210 nan 0.000 0.509 273 I N 4.634 125.070 120.570 -0.224 0.000 2.608 273 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 273 I C 0.100 176.138 176.117 -0.133 0.000 1.049 273 I CA -0.888 60.268 61.300 -0.240 0.000 1.063 273 I CB 2.619 40.459 38.000 -0.267 0.000 1.248 273 I HN 0.437 nan 8.210 nan 0.000 0.424 274 D N 4.682 125.015 120.400 -0.111 0.000 2.356 274 D HA 0.024 4.664 4.640 -0.000 0.000 0.272 274 D C 1.060 177.323 176.300 -0.063 0.000 1.337 274 D CA 0.225 54.179 54.000 -0.076 0.000 0.970 274 D CB 1.198 41.963 40.800 -0.059 0.000 1.092 274 D HN 0.764 nan 8.370 nan 0.000 0.516 275 G N 3.744 112.505 108.800 -0.064 0.000 3.061 275 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 275 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 275 G C 1.371 176.248 174.900 -0.038 0.000 1.175 275 G CA -0.018 45.053 45.100 -0.050 0.000 0.812 275 G HN 0.451 nan 8.290 nan 0.000 0.523 276 R N -0.513 119.965 120.500 -0.036 0.000 2.146 276 R HA 0.152 4.492 4.340 -0.000 0.000 0.206 276 R C 0.733 177.026 176.300 -0.012 0.000 1.049 276 R CA -0.165 55.920 56.100 -0.025 0.000 1.029 276 R CB -0.130 30.153 30.300 -0.028 0.000 0.949 276 R HN 0.170 nan 8.270 nan 0.000 0.471 277 V N 4.079 123.983 119.914 -0.016 0.000 2.583 277 V HA -0.079 4.041 4.120 -0.000 0.000 0.302 277 V C -1.419 174.673 176.094 -0.003 0.000 1.033 277 V CA -0.570 61.723 62.300 -0.012 0.000 1.194 277 V CB 0.160 31.971 31.823 -0.019 0.000 0.879 277 V HN 0.081 nan 8.190 nan 0.000 0.482 278 P HA -0.237 nan 4.420 nan 0.000 0.221 278 P C 0.328 177.633 177.300 0.009 0.000 1.107 278 P CA 2.373 65.476 63.100 0.004 0.000 0.986 278 P CB -0.091 31.606 31.700 -0.004 0.000 0.774 279 N N -2.695 115.995 118.700 -0.015 0.000 2.886 279 N HA 0.498 5.238 4.740 -0.000 0.000 0.285 279 N C 0.429 175.911 175.510 -0.047 0.000 1.706 279 N CA -0.094 52.932 53.050 -0.040 0.000 0.904 279 N CB 0.258 38.693 38.487 -0.086 0.000 1.224 279 N HN 0.004 nan 8.380 nan 0.000 0.488 280 A N 0.166 122.981 122.820 -0.008 0.000 2.019 280 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 280 A C 1.822 179.384 177.584 -0.036 0.000 1.164 280 A CA 1.347 53.373 52.037 -0.017 0.000 0.644 280 A CB -0.502 18.499 19.000 0.002 0.000 0.805 280 A HN 0.325 nan 8.150 nan 0.000 0.449 281 V N -0.033 119.857 119.914 -0.039 0.000 2.223 281 V HA -0.287 3.832 4.120 -0.000 0.000 0.244 281 V C 2.462 178.454 176.094 -0.170 0.000 1.045 281 V CA 1.962 64.205 62.300 -0.094 0.000 1.000 281 V CB -1.107 30.619 31.823 -0.161 0.000 0.635 281 V HN 0.564 nan 8.190 nan 0.000 0.445 282 L N -0.440 120.634 121.223 -0.249 0.000 2.051 282 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 282 L C 2.458 179.212 176.870 -0.195 0.000 1.076 282 L CA 1.755 56.374 54.840 -0.368 0.000 0.758 282 L CB -0.476 41.336 42.059 -0.412 0.000 0.890 282 L HN 0.351 nan 8.230 nan 0.000 0.433 283 L N -1.069 120.084 121.223 -0.117 0.000 2.191 283 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 283 L C 2.231 179.062 176.870 -0.065 0.000 1.103 283 L CA 0.839 55.640 54.840 -0.066 0.000 0.769 283 L CB -0.445 41.587 42.059 -0.046 0.000 0.908 283 L HN 0.216 nan 8.230 nan 0.000 0.438 284 E N -0.440 119.721 120.200 -0.065 0.000 2.478 284 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 284 E C 1.703 178.216 176.600 -0.144 0.000 1.045 284 E CA 0.386 56.764 56.400 -0.037 0.000 0.868 284 E CB 0.390 30.129 29.700 0.064 0.000 0.885 284 E HN 0.248 nan 8.360 nan 0.000 0.505 285 I N -0.800 119.662 120.570 -0.181 0.000 3.904 285 I HA -0.024 4.146 4.170 -0.000 0.000 0.235 285 I C 1.302 177.418 176.117 -0.001 0.000 1.062 285 I CA 0.363 61.500 61.300 -0.271 0.000 1.574 285 I CB -1.180 36.681 38.000 -0.233 0.000 1.503 285 I HN 0.014 nan 8.210 nan 0.000 0.463 286 F N 1.487 121.339 119.950 -0.164 0.000 2.449 286 F HA -0.084 4.442 4.527 -0.000 0.000 0.299 286 F C 1.091 176.839 175.800 -0.087 0.000 1.092 286 F CA 0.738 58.707 58.000 -0.053 0.000 1.446 286 F CB -0.850 38.129 39.000 -0.035 0.000 1.084 286 F HN 0.067 nan 8.300 nan 0.000 0.567 287 T N -1.394 113.109 114.554 -0.085 0.000 2.894 287 T HA 0.222 4.572 4.350 -0.000 0.000 0.309 287 T C -1.481 172.936 174.700 -0.472 0.000 1.208 287 T CA -0.735 61.143 62.100 -0.370 0.000 1.016 287 T CB 2.418 71.208 68.868 -0.131 0.000 1.192 287 T HN -0.254 nan 8.240 nan 0.000 0.491 288 D N 1.551 121.573 120.400 -0.630 0.000 2.462 288 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 288 D C -0.910 175.288 176.300 -0.171 0.000 1.117 288 D CA -0.121 53.671 54.000 -0.346 0.000 0.900 288 D CB 0.744 41.349 40.800 -0.325 0.000 1.039 288 D HN 0.339 nan 8.370 nan 0.000 0.516 289 S N 1.878 117.522 115.700 -0.094 0.000 2.498 289 S HA 0.584 5.054 4.470 -0.000 0.000 0.317 289 S C 0.736 175.339 174.600 0.005 0.000 1.090 289 S CA -0.664 57.515 58.200 -0.036 0.000 1.089 289 S CB 1.095 64.279 63.200 -0.026 0.000 0.997 289 S HN 0.375 nan 8.310 nan 0.000 0.470 290 G N 3.925 112.733 108.800 0.012 0.000 3.471 290 G HA2 0.374 4.334 3.960 -0.000 0.000 0.254 290 G HA3 0.374 4.334 3.960 -0.000 0.000 0.254 290 G C 0.106 175.042 174.900 0.061 0.000 1.199 290 G CA -0.275 44.847 45.100 0.036 0.000 1.683 290 G HN 0.803 nan 8.290 nan 0.000 0.625 291 V N -0.951 119.005 119.914 0.071 0.000 2.539 291 V HA 0.945 5.065 4.120 -0.000 0.000 0.292 291 V C 0.831 176.964 176.094 0.065 0.000 1.045 291 V CA -0.274 62.055 62.300 0.049 0.000 0.945 291 V CB 0.549 32.380 31.823 0.014 0.000 0.993 291 V HN 1.092 nan 8.190 nan 0.000 0.464 292 G N 2.649 111.470 108.800 0.034 0.000 2.707 292 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 292 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 292 G C -0.380 174.573 174.900 0.088 0.000 1.315 292 G CA -0.445 44.656 45.100 0.002 0.000 0.832 292 G HN 1.049 nan 8.290 nan 0.000 0.573 293 T N 0.916 115.500 114.554 0.051 0.000 2.737 293 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 293 T C 0.250 175.086 174.700 0.226 0.000 0.922 293 T CA 0.254 62.408 62.100 0.090 0.000 1.079 293 T CB 1.008 69.896 68.868 0.032 0.000 0.892 293 T HN 1.160 nan 8.240 nan 0.000 0.514 294 L N 6.599 127.940 121.223 0.195 0.000 2.301 294 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 294 L C -0.678 176.221 176.870 0.049 0.000 1.022 294 L CA -0.501 54.425 54.840 0.143 0.000 0.854 294 L CB 0.145 42.120 42.059 -0.139 0.000 1.226 294 L HN 0.558 nan 8.230 nan 0.000 0.429 295 I N 4.219 124.827 120.570 0.065 0.000 2.441 295 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 295 I C 0.406 176.531 176.117 0.013 0.000 1.049 295 I CA 0.428 61.747 61.300 0.032 0.000 1.381 295 I CB 1.101 39.121 38.000 0.034 0.000 1.409 295 I HN 0.798 nan 8.210 nan 0.000 0.523 296 S N 4.893 120.595 115.700 0.003 0.000 2.550 296 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 296 S C -1.065 173.533 174.600 -0.003 0.000 1.145 296 S CA -0.971 57.227 58.200 -0.004 0.000 0.852 296 S CB 1.412 64.603 63.200 -0.016 0.000 1.119 296 S HN 0.618 nan 8.310 nan 0.000 0.465 297 N N 1.598 120.296 118.700 -0.004 0.000 2.589 297 N HA 0.356 5.096 4.740 -0.000 0.000 0.232 297 N C -0.512 174.994 175.510 -0.006 0.000 1.015 297 N CA -0.379 52.669 53.050 -0.004 0.000 0.931 297 N CB 0.500 38.985 38.487 -0.003 0.000 1.150 297 N HN 0.411 nan 8.380 nan 0.000 0.512 298 R N 2.003 122.500 120.500 -0.006 0.000 2.357 298 R HA 0.284 4.624 4.340 -0.000 0.000 0.296 298 R C -0.184 176.113 176.300 -0.005 0.000 1.052 298 R CA -0.069 56.027 56.100 -0.007 0.000 0.988 298 R CB 0.785 31.082 30.300 -0.005 0.000 1.025 298 R HN 0.447 nan 8.270 nan 0.000 0.469 299 K N 1.279 121.675 120.400 -0.006 0.000 2.331 299 K HA 0.877 5.197 4.320 -0.000 0.000 0.238 299 K C -0.266 176.332 176.600 -0.005 0.000 1.058 299 K CA -1.062 55.222 56.287 -0.005 0.000 0.871 299 K CB 1.416 33.912 32.500 -0.006 0.000 1.292 299 K HN 0.571 nan 8.250 nan 0.000 0.470 300 R N 0.000 120.497 120.500 -0.004 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 nan 56.100 nan 0.000 0.921 300 R CB 0.000 nan 30.300 nan 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535