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 2pcr_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENLKKYLEVA KIAALAGGQV LKENFGKVXX XXXXXXXXXX XXSYVDKTSE DATA SEQUENCE ERIKEVILKF FPDHEVVGEX XXXXXXXSEY RWFIDPLDGT KNYINGFPIF DATA SEQUENCE AVSVGLVKGE EPIVGAVYLP YFDKLYWGAK GLGAYVNGKR IKVKDNESLK DATA SEQUENCE HAGVVYGFPS RSRRDISIYL NIFKDVFYEV GSXRRPGAAA VDLCXVAEGI DATA SEQUENCE FDGXXEFEXK PWDITAGLVI LKEAGGVYTL VGEPFGVSDI IAGNKALHDF DATA SEQUENCE ILQVAKKYXE VA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.560 176.600 -0.067 0.000 1.382 2 E CA 0.000 56.409 56.400 0.014 0.000 0.976 2 E CB 0.000 29.722 29.700 0.036 0.000 0.812 3 N N 1.376 119.958 118.700 -0.197 0.000 2.480 3 N HA 0.118 4.857 4.740 -0.001 0.000 0.281 3 N C 0.853 175.852 175.510 -0.853 0.000 1.381 3 N CA 0.089 52.867 53.050 -0.452 0.000 0.903 3 N CB 1.278 39.479 38.487 -0.477 0.000 1.274 3 N HN 0.062 nan 8.380 nan 0.000 0.505 4 L N 1.300 122.312 121.223 -0.351 0.000 2.017 4 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 4 L C 1.850 178.691 176.870 -0.049 0.000 1.073 4 L CA 1.994 56.788 54.840 -0.077 0.000 0.745 4 L CB -0.167 41.946 42.059 0.089 0.000 0.894 4 L HN -0.026 nan 8.230 nan 0.000 0.432 5 K N -0.653 119.712 120.400 -0.058 0.000 2.209 5 K HA -0.206 4.114 4.320 -0.001 0.000 0.204 5 K C 2.131 178.705 176.600 -0.042 0.000 1.048 5 K CA 1.332 57.609 56.287 -0.017 0.000 0.940 5 K CB -0.085 32.407 32.500 -0.015 0.000 0.729 5 K HN 0.303 nan 8.250 nan 0.000 0.451 6 K N -0.154 120.176 120.400 -0.117 0.000 2.167 6 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 6 K C 1.497 178.177 176.600 0.133 0.000 1.052 6 K CA 0.883 57.143 56.287 -0.045 0.000 0.956 6 K CB 0.120 32.592 32.500 -0.048 0.000 0.735 6 K HN 0.036 nan 8.250 nan 0.000 0.451 7 Y N 0.766 121.174 120.300 0.181 0.000 2.200 7 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 7 Y C 2.045 178.089 175.900 0.239 0.000 1.137 7 Y CA 0.460 58.714 58.100 0.257 0.000 1.163 7 Y CB -0.811 37.666 38.460 0.030 0.000 0.988 7 Y HN 0.042 nan 8.280 nan 0.000 0.518 8 L N 0.541 121.925 121.223 0.269 0.000 1.970 8 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 8 L C 2.175 179.068 176.870 0.039 0.000 1.071 8 L CA 1.976 56.918 54.840 0.171 0.000 0.751 8 L CB -0.781 41.359 42.059 0.136 0.000 0.889 8 L HN 0.061 nan 8.230 nan 0.000 0.432 9 E N -0.543 119.622 120.200 -0.059 0.000 2.209 9 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 9 E C 2.313 178.803 176.600 -0.182 0.000 0.993 9 E CA 1.393 57.686 56.400 -0.179 0.000 0.819 9 E CB -0.598 28.990 29.700 -0.187 0.000 0.745 9 E HN 0.460 nan 8.360 nan 0.000 0.477 10 V N 1.025 120.878 119.914 -0.102 0.000 2.488 10 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 10 V C 2.332 178.416 176.094 -0.017 0.000 1.046 10 V CA 1.425 63.597 62.300 -0.213 0.000 1.053 10 V CB -0.629 31.116 31.823 -0.130 0.000 0.679 10 V HN 0.240 nan 8.190 nan 0.000 0.458 11 A N -0.047 122.915 122.820 0.236 0.000 1.933 11 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 11 A C 2.280 179.939 177.584 0.125 0.000 1.175 11 A CA 1.703 53.939 52.037 0.332 0.000 0.628 11 A CB -0.354 18.911 19.000 0.442 0.000 0.814 11 A HN 0.520 nan 8.150 nan 0.000 0.444 12 K N -0.438 119.963 120.400 0.002 0.000 2.057 12 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 12 K C 1.842 178.362 176.600 -0.133 0.000 1.050 12 K CA 1.460 57.682 56.287 -0.108 0.000 0.935 12 K CB -0.380 31.932 32.500 -0.313 0.000 0.715 12 K HN 0.525 nan 8.250 nan 0.000 0.439 13 I N 1.232 121.710 120.570 -0.152 0.000 2.315 13 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 13 I C 2.565 178.623 176.117 -0.098 0.000 1.117 13 I CA 0.900 62.111 61.300 -0.149 0.000 1.404 13 I CB -0.385 37.511 38.000 -0.173 0.000 1.071 13 I HN 0.132 nan 8.210 nan 0.000 0.419 14 A N 0.817 123.594 122.820 -0.072 0.000 1.902 14 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 14 A C 2.547 180.136 177.584 0.008 0.000 1.181 14 A CA 1.884 53.898 52.037 -0.037 0.000 0.623 14 A CB -0.811 18.166 19.000 -0.040 0.000 0.818 14 A HN 0.427 nan 8.150 nan 0.000 0.443 15 A N -0.402 122.441 122.820 0.038 0.000 1.933 15 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 15 A C 2.157 179.763 177.584 0.037 0.000 1.175 15 A CA 1.473 53.567 52.037 0.095 0.000 0.628 15 A CB -0.537 18.555 19.000 0.153 0.000 0.814 15 A HN 0.478 nan 8.150 nan 0.000 0.444 16 L N -1.025 120.118 121.223 -0.133 0.000 2.109 16 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 16 L C 3.074 179.898 176.870 -0.076 0.000 1.086 16 L CA 0.873 55.548 54.840 -0.275 0.000 0.760 16 L CB -0.550 41.305 42.059 -0.339 0.000 0.910 16 L HN 0.421 nan 8.230 nan 0.000 0.437 17 A N 0.385 123.178 122.820 -0.045 0.000 1.902 17 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 17 A C 2.349 179.946 177.584 0.021 0.000 1.181 17 A CA 1.838 53.867 52.037 -0.014 0.000 0.623 17 A CB -1.087 17.899 19.000 -0.023 0.000 0.818 17 A HN 0.437 nan 8.150 nan 0.000 0.443 18 G N -1.144 107.681 108.800 0.042 0.000 2.494 18 G HA2 0.192 4.152 3.960 -0.001 0.000 0.216 18 G HA3 0.192 4.152 3.960 -0.001 0.000 0.216 18 G C 1.391 176.363 174.900 0.121 0.000 1.140 18 G CA 1.008 46.141 45.100 0.056 0.000 0.801 18 G HN 0.675 nan 8.290 nan 0.000 0.536 19 G N 0.117 109.043 108.800 0.210 0.000 2.471 19 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.219 19 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.219 19 G C 1.698 176.789 174.900 0.318 0.000 1.125 19 G CA 1.107 46.437 45.100 0.384 0.000 0.775 19 G HN 0.459 nan 8.290 nan 0.000 0.548 20 Q N 0.237 120.159 119.800 0.202 0.000 2.172 20 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 20 Q C 2.566 178.650 176.000 0.140 0.000 0.964 20 Q CA 0.964 56.863 55.803 0.159 0.000 0.855 20 Q CB -0.303 28.489 28.738 0.090 0.000 0.918 20 Q HN 0.269 nan 8.270 nan 0.000 0.444 21 V N 0.121 120.099 119.914 0.106 0.000 2.358 21 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 21 V C 1.976 178.142 176.094 0.121 0.000 1.047 21 V CA 1.252 63.598 62.300 0.077 0.000 1.035 21 V CB -0.496 31.326 31.823 -0.002 0.000 0.658 21 V HN 0.286 nan 8.190 nan 0.000 0.452 22 L N -0.305 121.001 121.223 0.139 0.000 2.093 22 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 22 L C 2.323 179.425 176.870 0.385 0.000 1.085 22 L CA 1.737 56.703 54.840 0.210 0.000 0.755 22 L CB -0.933 41.259 42.059 0.221 0.000 0.904 22 L HN 0.255 nan 8.230 nan 0.000 0.435 23 K N -0.154 120.428 120.400 0.303 0.000 1.973 23 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 23 K C 1.936 178.685 176.600 0.249 0.000 1.047 23 K CA 1.821 58.267 56.287 0.265 0.000 0.937 23 K CB -0.092 32.530 32.500 0.204 0.000 0.721 23 K HN 0.370 nan 8.250 nan 0.000 0.440 24 E N 0.209 120.525 120.200 0.195 0.000 2.209 24 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 24 E C 1.418 178.127 176.600 0.182 0.000 0.993 24 E CA 0.828 57.324 56.400 0.161 0.000 0.819 24 E CB -0.060 29.716 29.700 0.127 0.000 0.745 24 E HN 0.331 nan 8.360 nan 0.000 0.477 25 N N 0.117 118.964 118.700 0.245 0.000 2.280 25 N HA -0.011 4.729 4.740 -0.001 0.000 0.192 25 N C -0.085 175.591 175.510 0.278 0.000 1.109 25 N CA -0.091 53.113 53.050 0.257 0.000 0.855 25 N CB 0.209 38.870 38.487 0.289 0.000 0.974 25 N HN 0.019 nan 8.380 nan 0.000 0.482 26 F N 1.996 122.012 119.950 0.110 0.000 2.602 26 F HA 0.204 4.731 4.527 -0.000 0.000 0.385 26 F C 1.575 177.296 175.800 -0.131 0.000 1.063 26 F CA 0.782 58.692 58.000 -0.150 0.000 1.233 26 F CB 0.119 39.097 39.000 -0.037 0.000 1.067 26 F HN 0.310 nan 8.300 nan 0.000 0.564 27 G N 4.629 112.896 108.800 -0.890 0.000 2.234 27 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.260 27 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.260 27 G C 1.285 176.009 174.900 -0.293 0.000 0.987 27 G CA 0.610 45.304 45.100 -0.677 0.000 0.625 27 G HN 0.666 nan 8.290 nan 0.000 0.532 28 K N -0.134 120.170 120.400 -0.160 0.000 2.166 28 K HA 0.384 4.704 4.320 -0.001 0.000 0.201 28 K C 1.597 178.175 176.600 -0.037 0.000 1.052 28 K CA 0.787 57.038 56.287 -0.061 0.000 0.969 28 K CB 0.245 32.749 32.500 0.007 0.000 0.761 28 K HN 0.323 nan 8.250 nan 0.000 0.459 45 Y N 2.156 122.448 120.300 -0.013 0.000 2.457 45 Y HA 0.287 4.836 4.550 -0.000 0.000 0.292 45 Y C 1.631 177.517 175.900 -0.024 0.000 1.125 45 Y CA 1.457 59.549 58.100 -0.014 0.000 1.254 45 Y CB -0.087 38.372 38.460 -0.002 0.000 1.012 45 Y HN 0.134 nan 8.280 nan 0.000 0.555 46 V N 1.013 120.871 119.914 -0.094 0.000 2.358 46 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 46 V C 2.315 178.257 176.094 -0.254 0.000 1.047 46 V CA 2.230 64.408 62.300 -0.202 0.000 1.035 46 V CB -0.659 31.111 31.823 -0.088 0.000 0.658 46 V HN 0.513 nan 8.190 nan 0.000 0.452 47 D N 0.217 120.498 120.400 -0.198 0.000 2.123 47 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 47 D C 2.165 178.365 176.300 -0.167 0.000 0.992 47 D CA 1.515 55.411 54.000 -0.172 0.000 0.833 47 D CB 0.179 40.907 40.800 -0.119 0.000 0.954 47 D HN 0.270 nan 8.370 nan 0.000 0.455 48 K N 0.077 120.365 120.400 -0.186 0.000 2.167 48 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 48 K C 1.962 178.424 176.600 -0.230 0.000 1.052 48 K CA 1.153 57.333 56.287 -0.178 0.000 0.956 48 K CB -0.532 31.887 32.500 -0.136 0.000 0.735 48 K HN 0.014 nan 8.250 nan 0.000 0.451 49 T N -0.456 113.873 114.554 -0.374 0.000 2.857 49 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 49 T C 1.860 176.441 174.700 -0.199 0.000 1.048 49 T CA 1.446 63.332 62.100 -0.356 0.000 1.139 49 T CB -0.375 68.138 68.868 -0.592 0.000 0.874 49 T HN 0.301 nan 8.240 nan 0.000 0.455 50 S N 0.940 116.535 115.700 -0.175 0.000 2.368 50 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 50 S C 2.121 176.676 174.600 -0.074 0.000 1.029 50 S CA 1.595 59.738 58.200 -0.096 0.000 0.988 50 S CB -0.282 62.867 63.200 -0.085 0.000 0.838 50 S HN 0.626 nan 8.310 nan 0.000 0.462 51 E N 0.422 120.566 120.200 -0.094 0.000 2.051 51 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 51 E C 1.939 178.493 176.600 -0.076 0.000 0.991 51 E CA 1.495 57.848 56.400 -0.079 0.000 0.799 51 E CB -0.245 29.397 29.700 -0.098 0.000 0.748 51 E HN 0.701 nan 8.360 nan 0.000 0.449 52 E N 0.069 120.216 120.200 -0.089 0.000 2.038 52 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 52 E C 2.318 178.877 176.600 -0.068 0.000 1.000 52 E CA 0.978 57.331 56.400 -0.078 0.000 0.803 52 E CB -0.063 29.588 29.700 -0.082 0.000 0.750 52 E HN 0.132 nan 8.360 nan 0.000 0.448 53 R N 0.599 121.060 120.500 -0.064 0.000 2.096 53 R HA -0.143 4.196 4.340 -0.001 0.000 0.240 53 R C 2.383 178.654 176.300 -0.048 0.000 1.139 53 R CA 1.177 57.248 56.100 -0.050 0.000 0.952 53 R CB -0.858 29.419 30.300 -0.038 0.000 0.854 53 R HN 0.321 nan 8.270 nan 0.000 0.436 54 I N 0.664 121.208 120.570 -0.044 0.000 2.179 54 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 54 I C 2.590 178.658 176.117 -0.081 0.000 1.088 54 I CA 1.290 62.564 61.300 -0.043 0.000 1.357 54 I CB -0.299 37.695 38.000 -0.010 0.000 1.051 54 I HN 0.142 nan 8.210 nan 0.000 0.409 55 K N 0.621 120.974 120.400 -0.079 0.000 2.057 55 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 55 K C 2.172 178.707 176.600 -0.108 0.000 1.049 55 K CA 1.310 57.539 56.287 -0.097 0.000 0.931 55 K CB 0.050 32.503 32.500 -0.078 0.000 0.714 55 K HN 0.182 nan 8.250 nan 0.000 0.440 56 E N 0.265 120.413 120.200 -0.087 0.000 2.038 56 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 56 E C 2.091 178.637 176.600 -0.089 0.000 1.000 56 E CA 1.294 57.643 56.400 -0.086 0.000 0.803 56 E CB -0.347 29.311 29.700 -0.070 0.000 0.750 56 E HN 0.103 nan 8.360 nan 0.000 0.448 57 V N 1.690 121.564 119.914 -0.066 0.000 2.287 57 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 57 V C 2.498 178.580 176.094 -0.019 0.000 1.053 57 V CA 1.587 63.887 62.300 0.000 0.000 1.027 57 V CB -0.489 31.327 31.823 -0.012 0.000 0.646 57 V HN 0.205 nan 8.190 nan 0.000 0.447 58 I N -0.673 119.775 120.570 -0.204 0.000 2.142 58 I HA -0.233 3.937 4.170 -0.001 0.000 0.240 58 I C 2.359 178.315 176.117 -0.269 0.000 1.078 58 I CA 1.265 62.322 61.300 -0.404 0.000 1.343 58 I CB -0.380 37.192 38.000 -0.714 0.000 1.046 58 I HN 0.256 nan 8.210 nan 0.000 0.405 59 L N 0.561 121.664 121.223 -0.200 0.000 2.083 59 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 59 L C 2.453 179.217 176.870 -0.176 0.000 1.083 59 L CA 1.726 56.478 54.840 -0.146 0.000 0.752 59 L CB -1.323 40.672 42.059 -0.107 0.000 0.899 59 L HN 0.213 nan 8.230 nan 0.000 0.433 60 K N -0.973 119.302 120.400 -0.208 0.000 2.147 60 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 60 K C 2.152 178.465 176.600 -0.477 0.000 1.049 60 K CA 1.245 57.342 56.287 -0.318 0.000 0.936 60 K CB -0.383 31.894 32.500 -0.371 0.000 0.722 60 K HN 0.231 nan 8.250 nan 0.000 0.446 61 F N -0.588 119.064 119.950 -0.496 0.000 2.270 61 F HA 0.020 4.547 4.527 -0.001 0.000 0.295 61 F C 0.549 175.699 175.800 -1.084 0.000 1.087 61 F CA 0.553 58.043 58.000 -0.850 0.000 1.365 61 F CB 0.221 38.532 39.000 -1.150 0.000 1.056 61 F HN -0.174 nan 8.300 nan 0.000 0.506 62 F N -0.794 119.097 119.950 -0.099 0.000 2.710 62 F HA 0.374 4.900 4.527 -0.001 0.000 0.345 62 F C -2.064 173.590 175.800 -0.242 0.000 1.362 62 F CA -3.018 54.794 58.000 -0.313 0.000 1.175 62 F CB 0.078 38.593 39.000 -0.808 0.000 1.561 62 F HN -0.238 nan 8.300 nan 0.000 0.593 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.437 178.769 177.300 0.054 0.000 1.157 63 P CA 1.972 65.066 63.100 -0.010 0.000 0.880 63 P CB 0.227 31.913 31.700 -0.023 0.000 0.791 64 D N -1.989 118.465 120.400 0.090 0.000 2.218 64 D HA -0.170 4.470 4.640 -0.001 0.000 0.204 64 D C 0.631 177.103 176.300 0.286 0.000 0.976 64 D CA 0.823 54.922 54.000 0.166 0.000 0.853 64 D CB -1.407 39.508 40.800 0.192 0.000 0.939 64 D HN 0.334 nan 8.370 nan 0.000 0.481 65 H N 0.519 119.704 119.070 0.192 0.000 2.757 65 H HA 0.188 4.743 4.556 -0.001 0.000 0.370 65 H C 0.188 175.621 175.328 0.175 0.000 1.172 65 H CA -0.266 55.925 56.048 0.238 0.000 1.426 65 H CB 1.027 31.027 29.762 0.396 0.000 1.438 65 H HN 0.083 nan 8.280 nan 0.000 0.612 66 E N 1.381 121.751 120.200 0.283 0.000 2.214 66 E HA 0.359 4.708 4.350 -0.001 0.000 0.274 66 E C -1.376 175.304 176.600 0.133 0.000 0.977 66 E CA -0.784 55.696 56.400 0.133 0.000 0.827 66 E CB 1.263 30.983 29.700 0.033 0.000 1.130 66 E HN 0.222 nan 8.360 nan 0.000 0.394 67 V N 4.031 123.975 119.914 0.049 0.000 2.555 67 V HA 0.435 4.555 4.120 -0.001 0.000 0.302 67 V C -0.357 175.701 176.094 -0.061 0.000 1.038 67 V CA -0.746 61.569 62.300 0.025 0.000 0.887 67 V CB 1.614 33.443 31.823 0.010 0.000 0.991 67 V HN 0.507 nan 8.190 nan 0.000 0.434 68 V N 2.449 122.295 119.914 -0.114 0.000 2.960 68 V HA 1.086 5.206 4.120 -0.001 0.000 0.315 68 V C 0.523 176.608 176.094 -0.014 0.000 1.087 68 V CA 0.233 62.494 62.300 -0.065 0.000 0.982 68 V CB 1.611 33.371 31.823 -0.104 0.000 1.039 68 V HN 1.242 nan 8.190 nan 0.000 0.437 69 G N 1.195 109.824 108.800 -0.284 0.000 2.344 69 G HA2 0.566 4.525 3.960 -0.001 0.000 0.282 69 G HA3 0.566 4.525 3.960 -0.001 0.000 0.282 69 G C -0.743 173.352 174.900 -1.341 0.000 1.281 69 G CA 0.655 45.181 45.100 -0.957 0.000 0.877 69 G HN 1.674 nan 8.290 nan 0.000 0.494 80 E N -0.359 119.740 120.200 -0.169 0.000 3.680 80 E HA -0.236 4.114 4.350 -0.001 0.000 0.309 80 E C -1.445 174.753 176.600 -0.670 0.000 0.793 80 E CA 1.365 57.546 56.400 -0.365 0.000 1.083 80 E CB -0.698 28.766 29.700 -0.393 0.000 1.548 80 E HN 0.478 nan 8.360 nan 0.000 0.456 81 Y N -0.330 119.794 120.300 -0.293 0.000 2.298 81 Y HA 0.402 4.952 4.550 -0.001 0.000 0.322 81 Y C -0.139 175.537 175.900 -0.373 0.000 1.138 81 Y CA -0.591 57.189 58.100 -0.533 0.000 1.127 81 Y CB 1.384 39.182 38.460 -1.103 0.000 1.178 81 Y HN -0.160 nan 8.280 nan 0.000 0.428 82 R N 2.572 122.928 120.500 -0.239 0.000 2.451 82 R HA 0.348 4.688 4.340 -0.001 0.000 0.307 82 R C -1.788 174.321 176.300 -0.319 0.000 0.965 82 R CA -0.741 55.198 56.100 -0.267 0.000 0.865 82 R CB 1.403 31.467 30.300 -0.393 0.000 1.174 82 R HN 0.560 nan 8.270 nan 0.000 0.455 83 W N 4.009 125.163 121.300 -0.243 0.000 2.331 83 W HA 0.310 4.970 4.660 -0.000 0.000 0.306 83 W C -0.404 175.999 176.519 -0.195 0.000 1.162 83 W CA -0.245 57.047 57.345 -0.089 0.000 1.232 83 W CB 0.471 29.941 29.460 0.015 0.000 1.235 83 W HN 0.387 nan 8.180 nan 0.000 0.479 84 F N 5.706 125.846 119.950 0.316 0.000 2.385 84 F HA 0.473 5.000 4.527 -0.001 0.000 0.360 84 F C 0.605 176.614 175.800 0.348 0.000 1.122 84 F CA -1.114 57.095 58.000 0.348 0.000 1.090 84 F CB 0.546 39.743 39.000 0.329 0.000 1.150 84 F HN 0.112 nan 8.300 nan 0.000 0.472 85 I N -0.457 120.377 120.570 0.439 0.000 2.689 85 I HA 0.675 4.844 4.170 -0.001 0.000 0.299 85 I C -1.442 174.828 176.117 0.254 0.000 1.059 85 I CA -0.793 60.696 61.300 0.314 0.000 1.055 85 I CB 2.395 40.510 38.000 0.191 0.000 1.243 85 I HN 0.270 nan 8.210 nan 0.000 0.425 86 D N 6.549 127.086 120.400 0.228 0.000 2.389 86 D HA 0.363 5.003 4.640 -0.001 0.000 0.256 86 D C -1.808 174.559 176.300 0.112 0.000 1.239 86 D CA -2.232 51.875 54.000 0.179 0.000 0.925 86 D CB 2.013 42.976 40.800 0.272 0.000 1.145 86 D HN 0.348 nan 8.370 nan 0.000 0.542 87 P HA -0.072 nan 4.420 nan 0.000 0.221 87 P C 0.319 177.625 177.300 0.010 0.000 1.145 87 P CA 0.487 63.594 63.100 0.012 0.000 0.795 87 P CB 1.019 32.690 31.700 -0.049 0.000 0.775 88 L N -0.185 121.049 121.223 0.018 0.000 2.666 88 L HA 0.339 4.679 4.340 -0.001 0.000 0.258 88 L C -1.591 175.322 176.870 0.071 0.000 0.991 88 L CA -0.602 54.241 54.840 0.005 0.000 0.916 88 L CB 1.565 43.539 42.059 -0.142 0.000 1.199 88 L HN -0.306 nan 8.230 nan 0.000 0.439 89 D N 3.163 123.645 120.400 0.137 0.000 2.280 89 D HA 0.601 5.241 4.640 -0.001 0.000 0.243 89 D C 0.784 177.193 176.300 0.183 0.000 1.129 89 D CA 1.281 55.369 54.000 0.147 0.000 0.848 89 D CB 1.311 42.195 40.800 0.140 0.000 1.107 89 D HN 0.753 nan 8.370 nan 0.000 0.471 90 G N 2.674 111.568 108.800 0.157 0.000 2.288 90 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.205 90 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.205 90 G C 1.058 176.084 174.900 0.211 0.000 1.071 90 G CA 0.204 45.423 45.100 0.199 0.000 0.788 90 G HN 0.537 nan 8.290 nan 0.000 0.491 91 T N 0.471 115.103 114.554 0.131 0.000 2.622 91 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 91 T C 2.413 177.208 174.700 0.158 0.000 1.047 91 T CA 1.765 63.927 62.100 0.103 0.000 1.159 91 T CB -0.165 68.736 68.868 0.055 0.000 0.863 91 T HN 0.594 nan 8.240 nan 0.000 0.422 92 K N 1.013 121.488 120.400 0.125 0.000 2.074 92 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 92 K C 2.315 179.008 176.600 0.156 0.000 1.048 92 K CA 1.457 57.811 56.287 0.112 0.000 0.926 92 K CB -0.248 32.293 32.500 0.068 0.000 0.713 92 K HN 0.229 nan 8.250 nan 0.000 0.444 93 N N 0.389 119.223 118.700 0.223 0.000 2.142 93 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 93 N C 1.633 177.335 175.510 0.319 0.000 1.023 93 N CA 1.080 54.331 53.050 0.336 0.000 0.852 93 N CB -0.483 38.287 38.487 0.471 0.000 0.998 93 N HN 0.264 nan 8.380 nan 0.000 0.424 94 Y N 1.496 121.866 120.300 0.116 0.000 2.181 94 Y HA -0.066 4.483 4.550 -0.001 0.000 0.288 94 Y C 2.102 178.026 175.900 0.039 0.000 1.146 94 Y CA 1.405 59.471 58.100 -0.056 0.000 1.164 94 Y CB -0.216 38.043 38.460 -0.334 0.000 0.982 94 Y HN -0.029 nan 8.280 nan 0.000 0.515 95 I N 0.130 120.810 120.570 0.183 0.000 2.315 95 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 95 I C 1.656 177.768 176.117 -0.008 0.000 1.117 95 I CA 1.120 62.469 61.300 0.082 0.000 1.404 95 I CB -0.439 37.626 38.000 0.107 0.000 1.071 95 I HN 0.275 nan 8.210 nan 0.000 0.419 96 N N 0.740 119.464 118.700 0.040 0.000 2.354 96 N HA -0.031 4.708 4.740 -0.001 0.000 0.179 96 N C 1.510 177.025 175.510 0.008 0.000 1.021 96 N CA 1.340 54.405 53.050 0.024 0.000 0.887 96 N CB 0.348 38.868 38.487 0.055 0.000 0.974 96 N HN 0.493 nan 8.380 nan 0.000 0.437 97 G N -0.084 108.739 108.800 0.038 0.000 2.168 97 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.197 97 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.197 97 G C -0.278 174.820 174.900 0.329 0.000 0.997 97 G CA -0.446 44.673 45.100 0.032 0.000 0.658 97 G HN 0.276 nan 8.290 nan 0.000 0.513 98 F N 3.956 123.997 119.950 0.152 0.000 2.471 98 F HA 0.500 5.026 4.527 -0.001 0.000 0.365 98 F C -0.443 175.457 175.800 0.166 0.000 1.095 98 F CA -2.247 55.819 58.000 0.110 0.000 1.174 98 F CB 1.184 40.229 39.000 0.075 0.000 1.105 98 F HN -0.046 nan 8.300 nan 0.000 0.535 99 P HA -0.127 nan 4.420 nan 0.000 0.240 99 P C 0.134 177.047 177.300 -0.645 0.000 1.186 99 P CA 1.102 63.732 63.100 -0.783 0.000 0.755 99 P CB -0.282 30.400 31.700 -1.697 0.000 0.870 100 I N 1.516 121.772 120.570 -0.522 0.000 2.313 100 I HA 0.264 4.434 4.170 -0.001 0.000 0.286 100 I C -0.002 176.142 176.117 0.045 0.000 1.091 100 I CA -0.708 60.430 61.300 -0.270 0.000 1.216 100 I CB -0.292 37.556 38.000 -0.253 0.000 1.434 100 I HN -0.125 nan 8.210 nan 0.000 0.487 101 F N 4.224 124.169 119.950 -0.008 0.000 2.773 101 F HA 0.931 5.458 4.527 -0.000 0.000 0.314 101 F C -0.830 174.994 175.800 0.040 0.000 1.160 101 F CA -0.847 57.183 58.000 0.049 0.000 0.920 101 F CB 1.151 40.230 39.000 0.131 0.000 1.323 101 F HN 0.276 nan 8.300 nan 0.000 0.457 102 A N 0.368 123.360 122.820 0.287 0.000 2.467 102 A HA 0.779 5.098 4.320 -0.001 0.000 0.301 102 A C -2.320 175.398 177.584 0.224 0.000 1.126 102 A CA -0.702 51.439 52.037 0.173 0.000 0.632 102 A CB 1.217 20.265 19.000 0.080 0.000 1.331 102 A HN 1.194 nan 8.150 nan 0.000 0.482 103 V N 0.681 120.726 119.914 0.217 0.000 2.540 103 V HA 0.730 4.850 4.120 -0.001 0.000 0.302 103 V C 0.067 176.293 176.094 0.219 0.000 1.035 103 V CA -0.423 62.003 62.300 0.211 0.000 0.873 103 V CB 1.603 33.566 31.823 0.234 0.000 0.992 103 V HN 0.936 nan 8.190 nan 0.000 0.428 104 S N 3.398 119.220 115.700 0.204 0.000 2.473 104 S HA 0.764 5.234 4.470 -0.001 0.000 0.307 104 S C -0.934 173.815 174.600 0.249 0.000 1.094 104 S CA -0.438 57.894 58.200 0.219 0.000 1.070 104 S CB 1.498 64.818 63.200 0.201 0.000 1.019 104 S HN 0.499 nan 8.310 nan 0.000 0.480 105 V N 4.639 124.715 119.914 0.270 0.000 2.385 105 V HA 0.607 4.726 4.120 -0.001 0.000 0.277 105 V C 0.598 176.898 176.094 0.343 0.000 1.012 105 V CA -0.457 62.040 62.300 0.329 0.000 0.832 105 V CB 1.045 33.062 31.823 0.323 0.000 1.028 105 V HN 0.931 nan 8.190 nan 0.000 0.436 106 G N 3.324 112.330 108.800 0.344 0.000 2.417 106 G HA2 0.735 4.695 3.960 -0.001 0.000 0.334 106 G HA3 0.735 4.695 3.960 -0.001 0.000 0.334 106 G C -1.596 173.394 174.900 0.150 0.000 1.150 106 G CA -0.629 44.618 45.100 0.246 0.000 0.923 106 G HN 0.518 nan 8.290 nan 0.000 0.485 107 L N 1.882 123.042 121.223 -0.105 0.000 2.386 107 L HA 0.794 5.134 4.340 -0.001 0.000 0.271 107 L C -0.440 176.301 176.870 -0.215 0.000 0.993 107 L CA -1.073 53.476 54.840 -0.485 0.000 0.819 107 L CB 2.199 43.572 42.059 -1.143 0.000 1.294 107 L HN 0.722 nan 8.230 nan 0.000 0.414 108 V N 2.112 121.931 119.914 -0.160 0.000 2.638 108 V HA 0.615 4.735 4.120 -0.001 0.000 0.306 108 V C -0.862 175.128 176.094 -0.174 0.000 1.052 108 V CA -0.761 61.511 62.300 -0.046 0.000 0.885 108 V CB 1.641 33.569 31.823 0.175 0.000 0.999 108 V HN 0.915 nan 8.190 nan 0.000 0.424 109 K N 3.932 124.223 120.400 -0.182 0.000 2.234 109 K HA 0.620 4.939 4.320 -0.001 0.000 0.277 109 K C 1.025 177.479 176.600 -0.243 0.000 1.038 109 K CA 0.664 56.748 56.287 -0.338 0.000 0.888 109 K CB 0.871 33.192 32.500 -0.298 0.000 1.091 109 K HN 1.670 nan 8.250 nan 0.000 0.467 110 G N 4.094 112.722 108.800 -0.288 0.000 2.675 110 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.312 110 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.312 110 G C 0.442 175.267 174.900 -0.124 0.000 1.186 110 G CA 0.407 45.398 45.100 -0.182 0.000 0.965 110 G HN 0.685 nan 8.290 nan 0.000 0.548 111 E N 1.290 121.474 120.200 -0.026 0.000 2.539 111 E HA 0.214 4.564 4.350 -0.001 0.000 0.215 111 E C 0.754 177.472 176.600 0.197 0.000 0.965 111 E CA 0.453 56.925 56.400 0.120 0.000 1.019 111 E CB 0.953 30.747 29.700 0.156 0.000 1.059 111 E HN 0.594 nan 8.360 nan 0.000 0.496 112 E N 2.771 123.018 120.200 0.078 0.000 2.194 112 E HA 0.172 4.521 4.350 -0.001 0.000 0.284 112 E C -2.613 174.031 176.600 0.073 0.000 1.035 112 E CA -2.480 53.964 56.400 0.073 0.000 0.836 112 E CB 1.099 30.814 29.700 0.025 0.000 1.070 112 E HN -0.228 nan 8.360 nan 0.000 0.401 113 P HA 0.122 nan 4.420 nan 0.000 0.276 113 P C -0.112 177.218 177.300 0.049 0.000 1.243 113 P CA 0.072 63.220 63.100 0.080 0.000 0.768 113 P CB 0.551 32.294 31.700 0.072 0.000 0.856 114 I N 0.409 120.989 120.570 0.017 0.000 4.456 114 I HA 0.316 4.485 4.170 -0.001 0.000 0.329 114 I C -0.320 175.830 176.117 0.056 0.000 1.313 114 I CA -0.035 61.286 61.300 0.035 0.000 1.205 114 I CB 0.635 38.652 38.000 0.029 0.000 1.179 114 I HN -0.078 nan 8.210 nan 0.000 0.419 115 V N 1.470 121.397 119.914 0.023 0.000 2.888 115 V HA 0.849 4.968 4.120 -0.001 0.000 0.309 115 V C -0.199 175.960 176.094 0.108 0.000 1.114 115 V CA -0.445 61.901 62.300 0.077 0.000 0.940 115 V CB 1.782 33.627 31.823 0.037 0.000 1.021 115 V HN 0.328 nan 8.190 nan 0.000 0.426 116 G N 1.840 110.752 108.800 0.186 0.000 2.701 116 G HA2 0.825 4.785 3.960 -0.001 0.000 0.300 116 G HA3 0.825 4.785 3.960 -0.001 0.000 0.300 116 G C -1.195 173.882 174.900 0.295 0.000 1.410 116 G CA -0.212 45.013 45.100 0.209 0.000 1.014 116 G HN 1.250 nan 8.290 nan 0.000 0.509 117 A N 1.232 124.228 122.820 0.292 0.000 2.442 117 A HA 0.708 5.027 4.320 -0.001 0.000 0.284 117 A C -1.299 176.468 177.584 0.305 0.000 1.058 117 A CA -0.475 51.760 52.037 0.330 0.000 0.738 117 A CB 1.798 20.965 19.000 0.278 0.000 1.242 117 A HN 1.221 nan 8.150 nan 0.000 0.421 118 V N 3.308 123.431 119.914 0.349 0.000 2.483 118 V HA 0.431 4.551 4.120 -0.001 0.000 0.297 118 V C -1.298 175.057 176.094 0.436 0.000 1.027 118 V CA -0.504 61.987 62.300 0.318 0.000 0.855 118 V CB 1.536 33.485 31.823 0.210 0.000 0.995 118 V HN 0.826 nan 8.190 nan 0.000 0.424 119 Y N 5.736 126.169 120.300 0.220 0.000 2.377 119 Y HA 0.673 5.223 4.550 -0.001 0.000 0.339 119 Y C -0.583 175.418 175.900 0.168 0.000 1.011 119 Y CA -1.465 56.758 58.100 0.204 0.000 1.093 119 Y CB 1.705 40.258 38.460 0.154 0.000 1.201 119 Y HN 0.506 nan 8.280 nan 0.000 0.455 120 L N 9.696 130.723 121.223 -0.326 0.000 2.297 120 L HA 0.313 4.653 4.340 -0.001 0.000 0.277 120 L C -1.958 174.441 176.870 -0.785 0.000 1.040 120 L CA -1.782 52.828 54.840 -0.384 0.000 0.867 120 L CB 1.227 43.272 42.059 -0.025 0.000 1.244 120 L HN 0.534 nan 8.230 nan 0.000 0.433 121 P HA -0.270 nan 4.420 nan 0.000 0.215 121 P C 1.467 178.544 177.300 -0.371 0.000 1.163 121 P CA 1.458 64.229 63.100 -0.549 0.000 0.894 121 P CB 0.100 31.812 31.700 0.020 0.000 0.791 122 Y N -1.143 118.776 120.300 -0.634 0.000 2.256 122 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 122 Y C 1.665 177.149 175.900 -0.694 0.000 1.155 122 Y CA 1.644 59.312 58.100 -0.721 0.000 1.203 122 Y CB -0.668 37.123 38.460 -1.113 0.000 0.980 122 Y HN -0.123 nan 8.280 nan 0.000 0.530 123 F N -0.603 119.251 119.950 -0.161 0.000 2.731 123 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 123 F C 0.674 176.417 175.800 -0.095 0.000 1.106 123 F CA 0.485 58.429 58.000 -0.093 0.000 1.329 123 F CB -0.088 38.886 39.000 -0.045 0.000 1.100 123 F HN -0.150 nan 8.300 nan 0.000 0.592 124 D N 1.567 121.962 120.400 -0.008 0.000 2.705 124 D HA -0.190 4.450 4.640 -0.001 0.000 0.240 124 D C -0.731 175.714 176.300 0.241 0.000 1.137 124 D CA 0.413 54.501 54.000 0.147 0.000 0.677 124 D CB -0.620 40.270 40.800 0.151 0.000 1.049 124 D HN -0.064 nan 8.370 nan 0.000 0.427 125 K N 1.082 121.587 120.400 0.174 0.000 2.358 125 K HA 0.451 4.770 4.320 -0.001 0.000 0.260 125 K C -0.244 176.541 176.600 0.307 0.000 0.956 125 K CA -0.719 55.656 56.287 0.146 0.000 0.834 125 K CB 1.773 34.307 32.500 0.058 0.000 1.102 125 K HN 0.311 nan 8.250 nan 0.000 0.431 126 L N 4.845 126.239 121.223 0.285 0.000 2.295 126 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 126 L C -1.126 175.948 176.870 0.340 0.000 1.018 126 L CA -0.879 54.217 54.840 0.427 0.000 0.841 126 L CB 0.410 42.654 42.059 0.308 0.000 1.218 126 L HN 0.519 nan 8.230 nan 0.000 0.424 127 Y N 4.710 125.234 120.300 0.374 0.000 2.310 127 Y HA 0.464 5.014 4.550 -0.001 0.000 0.326 127 Y C 0.084 176.242 175.900 0.431 0.000 1.151 127 Y CA -0.010 58.250 58.100 0.267 0.000 1.195 127 Y CB 1.074 39.617 38.460 0.139 0.000 1.210 127 Y HN 0.483 nan 8.280 nan 0.000 0.483 128 W N 0.216 121.685 121.300 0.281 0.000 3.059 128 W HA 0.731 5.391 4.660 -0.001 0.000 0.329 128 W C -1.059 175.614 176.519 0.257 0.000 1.246 128 W CA -1.661 55.823 57.345 0.232 0.000 1.190 128 W CB 1.122 30.685 29.460 0.172 0.000 1.423 128 W HN 0.847 nan 8.180 nan 0.000 0.571 129 G N -0.110 108.979 108.800 0.482 0.000 2.519 129 G HA2 0.726 4.686 3.960 -0.001 0.000 0.292 129 G HA3 0.726 4.686 3.960 -0.001 0.000 0.292 129 G C -2.349 172.734 174.900 0.305 0.000 1.507 129 G CA -0.043 45.261 45.100 0.339 0.000 0.806 129 G HN 1.177 nan 8.290 nan 0.000 0.523 130 A N 0.414 123.392 122.820 0.263 0.000 2.454 130 A HA 0.854 5.173 4.320 -0.001 0.000 0.302 130 A C -0.103 177.571 177.584 0.150 0.000 1.079 130 A CA -0.855 51.303 52.037 0.203 0.000 0.731 130 A CB 1.746 20.877 19.000 0.218 0.000 1.299 130 A HN 1.156 nan 8.150 nan 0.000 0.413 131 K N 0.750 121.222 120.400 0.120 0.000 2.440 131 K HA 0.291 4.610 4.320 -0.001 0.000 0.275 131 K C 1.274 177.927 176.600 0.088 0.000 1.082 131 K CA 1.942 58.284 56.287 0.092 0.000 1.135 131 K CB -0.717 31.831 32.500 0.080 0.000 0.864 131 K HN 2.077 nan 8.250 nan 0.000 0.479 132 G N 3.464 112.308 108.800 0.073 0.000 2.189 132 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.267 132 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.267 132 G C 0.605 175.555 174.900 0.082 0.000 0.975 132 G CA 0.618 45.757 45.100 0.064 0.000 0.644 132 G HN 0.564 nan 8.290 nan 0.000 0.537 133 L N 0.322 121.616 121.223 0.119 0.000 2.529 133 L HA 0.487 4.826 4.340 -0.001 0.000 0.223 133 L C 1.521 178.525 176.870 0.223 0.000 1.113 133 L CA 0.665 55.604 54.840 0.166 0.000 0.861 133 L CB -0.146 42.033 42.059 0.200 0.000 1.012 133 L HN 1.088 nan 8.230 nan 0.000 0.461 134 G N 0.114 108.996 108.800 0.137 0.000 2.497 134 G HA2 0.166 4.126 3.960 -0.001 0.000 0.686 134 G HA3 0.166 4.126 3.960 -0.001 0.000 0.686 134 G C -1.155 173.674 174.900 -0.119 0.000 1.288 134 G CA -0.488 44.601 45.100 -0.018 0.000 0.899 134 G HN 0.249 nan 8.290 nan 0.000 0.608 135 A N 0.134 122.641 122.820 -0.522 0.000 2.342 135 A HA 0.970 5.290 4.320 -0.001 0.000 0.323 135 A C -0.951 176.088 177.584 -0.908 0.000 1.125 135 A CA -0.531 51.245 52.037 -0.435 0.000 0.785 135 A CB 1.125 19.994 19.000 -0.218 0.000 1.221 135 A HN 1.515 nan 8.150 nan 0.000 0.463 136 Y N -0.197 119.731 120.300 -0.620 0.000 2.609 136 Y HA 0.668 5.218 4.550 -0.001 0.000 0.342 136 Y C -0.293 175.226 175.900 -0.635 0.000 1.058 136 Y CA -1.105 56.545 58.100 -0.750 0.000 1.055 136 Y CB 2.266 39.948 38.460 -1.297 0.000 1.292 136 Y HN 0.579 nan 8.280 nan 0.000 0.476 137 V N 2.540 122.281 119.914 -0.289 0.000 2.488 137 V HA 0.399 4.519 4.120 -0.001 0.000 0.293 137 V C -0.887 175.141 176.094 -0.110 0.000 1.027 137 V CA -0.843 61.225 62.300 -0.386 0.000 0.862 137 V CB 0.801 32.219 31.823 -0.674 0.000 1.008 137 V HN 0.881 nan 8.190 nan 0.000 0.428 138 N N 4.987 123.744 118.700 0.095 0.000 2.710 138 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 138 N C 1.122 176.744 175.510 0.185 0.000 1.059 138 N CA 2.188 55.343 53.050 0.175 0.000 0.720 138 N CB -1.098 37.430 38.487 0.068 0.000 0.983 138 N HN 1.728 nan 8.380 nan 0.000 0.544 139 G N -1.508 107.465 108.800 0.287 0.000 2.234 139 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.235 139 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.235 139 G C 0.082 175.085 174.900 0.171 0.000 0.997 139 G CA 0.485 45.721 45.100 0.226 0.000 0.623 139 G HN 0.636 nan 8.290 nan 0.000 0.514 140 K N 1.066 121.529 120.400 0.105 0.000 2.227 140 K HA 0.546 4.865 4.320 -0.001 0.000 0.280 140 K C 0.656 177.266 176.600 0.016 0.000 1.041 140 K CA -0.822 55.504 56.287 0.065 0.000 0.905 140 K CB 0.546 33.047 32.500 0.002 0.000 1.068 140 K HN 0.274 nan 8.250 nan 0.000 0.470 141 R N 4.413 124.903 120.500 -0.017 0.000 2.570 141 R HA 0.145 4.484 4.340 -0.001 0.000 0.277 141 R C 0.004 176.142 176.300 -0.271 0.000 1.039 141 R CA 0.107 55.993 56.100 -0.356 0.000 1.065 141 R CB 0.234 30.365 30.300 -0.283 0.000 0.964 141 R HN 0.657 nan 8.270 nan 0.000 0.428 142 I N -0.009 120.357 120.570 -0.341 0.000 3.108 142 I HA 0.656 4.826 4.170 -0.001 0.000 0.312 142 I C -1.365 174.652 176.117 -0.167 0.000 1.095 142 I CA -1.226 59.963 61.300 -0.184 0.000 1.000 142 I CB 2.439 40.376 38.000 -0.105 0.000 1.229 142 I HN 0.660 nan 8.210 nan 0.000 0.454 143 K N 2.147 122.490 120.400 -0.096 0.000 2.578 143 K HA 0.540 4.860 4.320 -0.001 0.000 0.269 143 K C -0.896 175.680 176.600 -0.040 0.000 0.941 143 K CA -1.027 55.215 56.287 -0.075 0.000 0.847 143 K CB 1.889 34.342 32.500 -0.077 0.000 1.397 143 K HN 0.681 nan 8.250 nan 0.000 0.422 144 V N -0.563 119.337 119.914 -0.024 0.000 2.999 144 V HA 0.128 4.247 4.120 -0.001 0.000 0.307 144 V C 0.317 176.408 176.094 -0.005 0.000 1.084 144 V CA -0.313 61.985 62.300 -0.003 0.000 1.155 144 V CB 0.173 32.004 31.823 0.013 0.000 0.975 144 V HN 0.922 nan 8.190 nan 0.000 0.490 145 K N 1.875 122.278 120.400 0.004 0.000 2.138 145 K HA 0.289 4.608 4.320 -0.001 0.000 0.251 145 K C -0.553 176.052 176.600 0.008 0.000 1.015 145 K CA -0.573 55.715 56.287 0.001 0.000 0.917 145 K CB 0.847 33.348 32.500 0.002 0.000 1.021 145 K HN 0.749 nan 8.250 nan 0.000 0.485 146 D N 1.257 121.659 120.400 0.003 0.000 2.359 146 D HA 0.208 4.848 4.640 -0.001 0.000 0.230 146 D C -1.147 175.158 176.300 0.007 0.000 1.118 146 D CA 0.014 54.016 54.000 0.003 0.000 0.844 146 D CB 0.631 41.428 40.800 -0.005 0.000 1.059 146 D HN 0.604 nan 8.370 nan 0.000 0.493 147 N N 1.998 120.705 118.700 0.011 0.000 2.929 147 N HA 0.004 4.744 4.740 -0.001 0.000 0.245 147 N C -0.002 175.510 175.510 0.004 0.000 1.081 147 N CA -0.244 52.811 53.050 0.008 0.000 1.048 147 N CB 1.214 39.719 38.487 0.030 0.000 1.629 147 N HN 0.098 nan 8.380 nan 0.000 0.598 148 E N 0.783 120.968 120.200 -0.025 0.000 2.030 148 E HA 0.028 4.378 4.350 -0.001 0.000 0.189 148 E C -0.102 176.466 176.600 -0.054 0.000 0.974 148 E CA 0.301 56.681 56.400 -0.032 0.000 0.807 148 E CB -0.071 29.599 29.700 -0.050 0.000 0.771 148 E HN 0.510 nan 8.360 nan 0.000 0.451 149 S N 1.136 116.774 115.700 -0.103 0.000 3.225 149 S HA -0.112 4.358 4.470 -0.001 0.000 0.378 149 S C 1.011 175.578 174.600 -0.055 0.000 1.190 149 S CA -0.381 57.731 58.200 -0.146 0.000 1.104 149 S CB 0.022 63.008 63.200 -0.357 0.000 0.795 149 S HN 0.121 nan 8.310 nan 0.000 0.517 150 L N 5.764 126.940 121.223 -0.079 0.000 2.093 150 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 150 L C 2.407 179.287 176.870 0.017 0.000 1.085 150 L CA 1.978 56.785 54.840 -0.056 0.000 0.755 150 L CB -0.662 41.268 42.059 -0.216 0.000 0.904 150 L HN 0.827 nan 8.230 nan 0.000 0.435 151 K N -1.710 118.712 120.400 0.037 0.000 2.504 151 K HA -0.077 4.242 4.320 -0.001 0.000 0.195 151 K C 1.118 177.835 176.600 0.194 0.000 1.036 151 K CA 1.270 57.612 56.287 0.091 0.000 0.984 151 K CB -0.335 32.220 32.500 0.092 0.000 0.788 151 K HN 0.474 nan 8.250 nan 0.000 0.488 152 H N -0.082 118.976 119.070 -0.020 0.000 2.594 152 H HA 0.328 4.883 4.556 -0.001 0.000 0.279 152 H C -0.139 175.199 175.328 0.017 0.000 1.042 152 H CA -0.563 55.481 56.048 -0.006 0.000 1.177 152 H CB 0.853 30.608 29.762 -0.011 0.000 1.524 152 H HN 0.267 nan 8.280 nan 0.000 0.537 153 A N 1.027 123.935 122.820 0.146 0.000 2.306 153 A HA 0.625 4.945 4.320 -0.001 0.000 0.330 153 A C 0.466 178.146 177.584 0.159 0.000 1.146 153 A CA -0.324 51.795 52.037 0.136 0.000 0.827 153 A CB 1.007 20.085 19.000 0.131 0.000 1.178 153 A HN 0.300 nan 8.150 nan 0.000 0.490 154 G N -0.348 108.577 108.800 0.208 0.000 2.461 154 G HA2 0.571 4.530 3.960 -0.001 0.000 0.323 154 G HA3 0.571 4.530 3.960 -0.001 0.000 0.323 154 G C -1.323 173.797 174.900 0.366 0.000 1.229 154 G CA -0.372 44.924 45.100 0.326 0.000 0.941 154 G HN 0.867 nan 8.290 nan 0.000 0.477 155 V N 1.995 122.081 119.914 0.288 0.000 2.760 155 V HA 0.562 4.682 4.120 -0.001 0.000 0.309 155 V C 0.081 176.187 176.094 0.021 0.000 1.077 155 V CA -0.735 61.665 62.300 0.166 0.000 0.910 155 V CB 1.938 33.876 31.823 0.192 0.000 1.008 155 V HN 0.885 nan 8.190 nan 0.000 0.424 156 V N 2.919 122.722 119.914 -0.185 0.000 2.713 156 V HA 0.863 4.982 4.120 -0.001 0.000 0.307 156 V C -0.750 175.348 176.094 0.007 0.000 1.052 156 V CA -0.565 61.563 62.300 -0.285 0.000 0.967 156 V CB 1.271 32.722 31.823 -0.620 0.000 1.019 156 V HN 0.957 nan 8.190 nan 0.000 0.459 157 Y N 0.289 120.526 120.300 -0.105 0.000 2.715 157 Y HA 1.037 5.587 4.550 -0.001 0.000 0.331 157 Y C -0.176 175.666 175.900 -0.096 0.000 1.197 157 Y CA -0.964 57.116 58.100 -0.033 0.000 1.079 157 Y CB 1.551 40.101 38.460 0.149 0.000 1.298 157 Y HN 1.235 nan 8.280 nan 0.000 0.477 158 G N 0.559 109.401 108.800 0.071 0.000 2.498 158 G HA2 0.538 4.498 3.960 -0.001 0.000 0.301 158 G HA3 0.538 4.498 3.960 -0.001 0.000 0.301 158 G C -2.112 172.828 174.900 0.067 0.000 1.577 158 G CA -0.740 44.263 45.100 -0.162 0.000 0.868 158 G HN 1.166 nan 8.290 nan 0.000 0.599 159 F N 0.058 119.982 119.950 -0.042 0.000 2.668 159 F HA 0.859 5.386 4.527 -0.001 0.000 0.309 159 F C -2.399 173.359 175.800 -0.071 0.000 1.117 159 F CA -2.365 55.563 58.000 -0.119 0.000 0.951 159 F CB 0.777 39.570 39.000 -0.344 0.000 1.323 159 F HN 0.495 nan 8.300 nan 0.000 0.451 160 P HA 0.255 nan 4.420 nan 0.000 0.272 160 P C -0.149 177.256 177.300 0.174 0.000 1.240 160 P CA -0.318 62.856 63.100 0.123 0.000 0.791 160 P CB 1.519 33.294 31.700 0.126 0.000 0.978 161 S N 0.183 115.945 115.700 0.103 0.000 2.439 161 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 161 S C 1.079 175.741 174.600 0.102 0.000 1.029 161 S CA 0.667 58.924 58.200 0.096 0.000 0.946 161 S CB -0.115 63.112 63.200 0.045 0.000 0.797 161 S HN 0.375 nan 8.310 nan 0.000 0.504 162 R N 2.081 122.638 120.500 0.095 0.000 3.194 162 R HA 0.417 4.757 4.340 -0.001 0.000 0.306 162 R C -0.523 175.837 176.300 0.099 0.000 1.347 162 R CA -0.146 56.003 56.100 0.082 0.000 1.540 162 R CB 0.195 30.532 30.300 0.061 0.000 1.352 162 R HN 0.072 nan 8.270 nan 0.000 0.621 163 S N 0.418 116.201 115.700 0.139 0.000 2.563 163 S HA -0.020 4.450 4.470 -0.001 0.000 0.269 163 S C 1.252 175.916 174.600 0.106 0.000 1.364 163 S CA -0.244 58.059 58.200 0.171 0.000 1.010 163 S CB 0.771 64.147 63.200 0.294 0.000 0.877 163 S HN 0.430 nan 8.310 nan 0.000 0.549 164 R N 0.860 121.427 120.500 0.110 0.000 2.223 164 R HA 0.177 4.516 4.340 -0.001 0.000 0.198 164 R C 0.484 176.800 176.300 0.026 0.000 0.984 164 R CA 0.514 56.653 56.100 0.065 0.000 1.018 164 R CB 0.053 30.397 30.300 0.073 0.000 0.945 164 R HN 0.590 nan 8.270 nan 0.000 0.479 165 R N 0.843 121.356 120.500 0.021 0.000 2.668 165 R HA 0.133 4.473 4.340 -0.001 0.000 0.279 165 R C -0.880 175.287 176.300 -0.220 0.000 0.976 165 R CA -0.614 55.411 56.100 -0.125 0.000 0.978 165 R CB 1.014 31.196 30.300 -0.197 0.000 1.133 165 R HN -0.038 nan 8.270 nan 0.000 0.484 166 D N 2.961 123.193 120.400 -0.281 0.000 2.417 166 D HA -0.020 4.620 4.640 -0.001 0.000 0.250 166 D C 1.186 177.241 176.300 -0.408 0.000 1.166 166 D CA 0.057 53.901 54.000 -0.260 0.000 0.881 166 D CB 0.828 41.504 40.800 -0.207 0.000 1.164 166 D HN 0.405 nan 8.370 nan 0.000 0.467 167 I N 3.293 123.722 120.570 -0.235 0.000 2.145 167 I HA -0.370 3.800 4.170 -0.001 0.000 0.244 167 I C 2.684 178.620 176.117 -0.302 0.000 1.075 167 I CA 1.492 62.675 61.300 -0.195 0.000 1.332 167 I CB -1.121 36.857 38.000 -0.038 0.000 1.033 167 I HN 0.509 nan 8.210 nan 0.000 0.410 168 S N 1.025 116.577 115.700 -0.245 0.000 2.392 168 S HA -0.251 4.218 4.470 -0.001 0.000 0.232 168 S C 2.084 176.473 174.600 -0.351 0.000 1.041 168 S CA 1.664 59.720 58.200 -0.240 0.000 1.026 168 S CB -1.236 61.855 63.200 -0.182 0.000 0.845 168 S HN 0.517 nan 8.310 nan 0.000 0.465 169 I N 0.066 120.361 120.570 -0.458 0.000 2.179 169 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 169 I C 2.434 178.211 176.117 -0.566 0.000 1.088 169 I CA 1.741 62.724 61.300 -0.527 0.000 1.357 169 I CB -0.581 37.053 38.000 -0.611 0.000 1.051 169 I HN 0.267 nan 8.210 nan 0.000 0.409 170 Y N 0.774 120.732 120.300 -0.570 0.000 2.242 170 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 170 Y C 2.397 177.949 175.900 -0.581 0.000 1.137 170 Y CA 0.849 58.476 58.100 -0.789 0.000 1.181 170 Y CB -0.950 36.727 38.460 -1.305 0.000 0.989 170 Y HN 0.107 nan 8.280 nan 0.000 0.527 171 L N -0.323 120.711 121.223 -0.316 0.000 2.093 171 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 171 L C 2.009 178.805 176.870 -0.124 0.000 1.085 171 L CA 1.108 55.861 54.840 -0.145 0.000 0.755 171 L CB -0.458 41.529 42.059 -0.120 0.000 0.904 171 L HN 0.242 nan 8.230 nan 0.000 0.435 172 N N 0.327 118.819 118.700 -0.347 0.000 2.216 172 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 172 N C 1.930 177.136 175.510 -0.506 0.000 1.017 172 N CA 1.215 53.925 53.050 -0.567 0.000 0.861 172 N CB -0.007 37.792 38.487 -1.146 0.000 0.986 172 N HN 0.343 nan 8.380 nan 0.000 0.428 173 I N 0.315 120.664 120.570 -0.369 0.000 2.252 173 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 173 I C 2.187 178.318 176.117 0.023 0.000 1.102 173 I CA 0.798 62.070 61.300 -0.047 0.000 1.385 173 I CB -0.340 37.689 38.000 0.047 0.000 1.064 173 I HN -0.037 nan 8.210 nan 0.000 0.414 174 F N 2.465 122.351 119.950 -0.107 0.000 2.069 174 F HA -0.304 4.223 4.527 -0.001 0.000 0.298 174 F C 2.617 178.416 175.800 -0.002 0.000 1.113 174 F CA 2.170 60.109 58.000 -0.102 0.000 1.214 174 F CB -0.438 38.456 39.000 -0.177 0.000 0.978 174 F HN -0.135 nan 8.300 nan 0.000 0.474 175 K N 0.088 120.420 120.400 -0.114 0.000 2.074 175 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 175 K C 1.780 178.388 176.600 0.014 0.000 1.048 175 K CA 2.248 58.498 56.287 -0.062 0.000 0.926 175 K CB -0.439 32.089 32.500 0.046 0.000 0.713 175 K HN 0.281 nan 8.250 nan 0.000 0.444 176 D N 0.069 120.482 120.400 0.022 0.000 2.117 176 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 176 D C 1.996 178.387 176.300 0.151 0.000 0.982 176 D CA 1.284 55.343 54.000 0.098 0.000 0.828 176 D CB -0.152 40.725 40.800 0.128 0.000 0.967 176 D HN 0.101 nan 8.370 nan 0.000 0.464 177 V N 0.877 120.821 119.914 0.049 0.000 2.323 177 V HA -0.185 3.934 4.120 -0.001 0.000 0.244 177 V C 2.170 178.354 176.094 0.149 0.000 1.041 177 V CA 0.955 63.331 62.300 0.127 0.000 1.025 177 V CB -0.630 31.198 31.823 0.007 0.000 0.656 177 V HN 0.047 nan 8.190 nan 0.000 0.451 178 F N 0.414 120.207 119.950 -0.263 0.000 2.147 178 F HA -0.295 4.232 4.527 -0.001 0.000 0.301 178 F C 2.268 178.003 175.800 -0.108 0.000 1.084 178 F CA 1.898 59.685 58.000 -0.355 0.000 1.268 178 F CB -0.575 37.887 39.000 -0.897 0.000 1.009 178 F HN 0.261 nan 8.300 nan 0.000 0.486 179 Y N 0.766 120.981 120.300 -0.142 0.000 2.314 179 Y HA -0.098 4.452 4.550 -0.001 0.000 0.293 179 Y C 2.150 177.983 175.900 -0.111 0.000 1.129 179 Y CA 1.744 59.746 58.100 -0.163 0.000 1.201 179 Y CB -0.135 38.300 38.460 -0.041 0.000 0.999 179 Y HN 0.062 nan 8.280 nan 0.000 0.541 180 E N -0.686 119.623 120.200 0.181 0.000 2.216 180 E HA 0.083 4.433 4.350 -0.001 0.000 0.192 180 E C 0.502 177.095 176.600 -0.012 0.000 0.973 180 E CA 0.271 56.719 56.400 0.081 0.000 0.851 180 E CB -0.214 29.505 29.700 0.031 0.000 0.804 180 E HN 0.088 nan 8.360 nan 0.000 0.477 181 V N 1.181 121.126 119.914 0.051 0.000 2.881 181 V HA 0.156 4.275 4.120 -0.001 0.000 0.303 181 V C 1.757 177.839 176.094 -0.019 0.000 1.070 181 V CA 0.673 63.007 62.300 0.056 0.000 1.074 181 V CB 1.450 33.364 31.823 0.152 0.000 1.012 181 V HN 0.268 nan 8.190 nan 0.000 0.482 182 G N 2.182 110.997 108.800 0.026 0.000 2.422 182 G HA2 0.088 4.048 3.960 -0.001 0.000 0.218 182 G HA3 0.088 4.048 3.960 -0.001 0.000 0.218 182 G C 0.512 175.421 174.900 0.016 0.000 1.140 182 G CA 1.034 46.135 45.100 0.001 0.000 0.775 182 G HN 1.009 nan 8.290 nan 0.000 0.545 186 R N 2.737 122.957 120.500 -0.466 0.000 2.443 186 R HA 0.337 4.677 4.340 -0.001 0.000 0.287 186 R C -1.818 174.289 176.300 -0.321 0.000 1.425 186 R CA -1.367 54.315 56.100 -0.696 0.000 1.300 186 R CB 0.775 30.499 30.300 -0.960 0.000 1.129 186 R HN 0.278 nan 8.270 nan 0.000 0.577 187 P HA 0.085 nan 4.420 nan 0.000 0.219 187 P C 0.487 177.842 177.300 0.091 0.000 1.150 187 P CA 1.309 64.425 63.100 0.027 0.000 0.814 187 P CB 0.452 32.145 31.700 -0.012 0.000 0.787 188 G N -1.815 106.954 108.800 -0.052 0.000 2.144 188 G HA2 0.050 4.010 3.960 -0.001 0.000 0.218 188 G HA3 0.050 4.010 3.960 -0.001 0.000 0.218 188 G C 0.171 175.085 174.900 0.023 0.000 0.988 188 G CA -0.328 44.763 45.100 -0.014 0.000 0.659 188 G HN 0.706 nan 8.290 nan 0.000 0.522 189 A N -0.846 121.971 122.820 -0.005 0.000 2.604 189 A HA 0.955 5.275 4.320 -0.001 0.000 0.285 189 A C 0.996 178.562 177.584 -0.031 0.000 1.095 189 A CA 1.007 53.054 52.037 0.016 0.000 0.842 189 A CB 0.470 19.511 19.000 0.069 0.000 1.385 189 A HN 1.834 nan 8.150 nan 0.000 0.404 190 A N 2.011 124.806 122.820 -0.042 0.000 1.896 190 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 190 A C 2.436 179.978 177.584 -0.070 0.000 1.206 190 A CA 3.045 55.038 52.037 -0.072 0.000 0.647 190 A CB -0.895 18.063 19.000 -0.070 0.000 0.828 190 A HN 2.103 nan 8.150 nan 0.000 0.455 191 A N -1.049 121.752 122.820 -0.031 0.000 1.940 191 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 191 A C 2.253 179.786 177.584 -0.086 0.000 1.176 191 A CA 2.018 54.036 52.037 -0.032 0.000 0.631 191 A CB -0.894 18.126 19.000 0.034 0.000 0.814 191 A HN 0.504 nan 8.150 nan 0.000 0.446 192 V N 0.522 120.387 119.914 -0.082 0.000 2.379 192 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 192 V C 2.117 178.123 176.094 -0.146 0.000 1.044 192 V CA 2.020 64.238 62.300 -0.136 0.000 1.036 192 V CB -0.822 30.945 31.823 -0.093 0.000 0.664 192 V HN 0.500 nan 8.190 nan 0.000 0.453 193 D N 0.236 120.568 120.400 -0.114 0.000 2.133 193 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 193 D C 2.011 178.252 176.300 -0.098 0.000 0.997 193 D CA 1.143 55.074 54.000 -0.116 0.000 0.840 193 D CB -0.274 40.434 40.800 -0.153 0.000 0.947 193 D HN 0.251 nan 8.370 nan 0.000 0.452 194 L N 0.783 121.932 121.223 -0.123 0.000 2.083 194 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 194 L C 1.149 177.926 176.870 -0.154 0.000 1.083 194 L CA 0.695 55.461 54.840 -0.124 0.000 0.752 194 L CB -0.369 41.611 42.059 -0.132 0.000 0.899 194 L HN 0.064 nan 8.230 nan 0.000 0.433 198 A N 0.210 123.023 122.820 -0.011 0.000 2.066 198 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 198 A C 1.800 179.385 177.584 0.002 0.000 1.157 198 A CA 2.032 54.062 52.037 -0.012 0.000 0.670 198 A CB -0.222 18.762 19.000 -0.027 0.000 0.804 198 A HN 0.719 nan 8.150 nan 0.000 0.453 199 E N -1.155 119.056 120.200 0.019 0.000 2.447 199 E HA 0.250 4.599 4.350 -0.001 0.000 0.195 199 E C 1.051 177.647 176.600 -0.006 0.000 1.028 199 E CA 0.608 57.033 56.400 0.042 0.000 0.876 199 E CB -0.150 29.624 29.700 0.123 0.000 0.885 199 E HN 0.649 nan 8.360 nan 0.000 0.500 200 G N 0.895 109.688 108.800 -0.010 0.000 2.132 200 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.234 200 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.234 200 G C 0.663 175.523 174.900 -0.067 0.000 0.989 200 G CA 0.395 45.481 45.100 -0.023 0.000 0.676 200 G HN 0.344 nan 8.290 nan 0.000 0.522 201 I N -0.995 119.505 120.570 -0.116 0.000 2.296 201 I HA 0.254 4.424 4.170 -0.001 0.000 0.242 201 I C 1.019 176.884 176.117 -0.420 0.000 1.087 201 I CA 0.836 61.948 61.300 -0.312 0.000 1.393 201 I CB -0.011 37.734 38.000 -0.425 0.000 1.093 201 I HN 0.147 nan 8.210 nan 0.000 0.421 202 F N 0.447 120.398 119.950 0.002 0.000 2.450 202 F HA 0.176 4.702 4.527 -0.001 0.000 0.332 202 F C 0.922 176.741 175.800 0.031 0.000 1.093 202 F CA -0.709 57.305 58.000 0.023 0.000 1.003 202 F CB 1.212 40.225 39.000 0.021 0.000 1.151 202 F HN -0.153 nan 8.300 nan 0.000 0.474 203 D N 0.963 121.510 120.400 0.245 0.000 2.144 203 D HA 0.130 4.770 4.640 -0.001 0.000 0.200 203 D C 0.888 177.284 176.300 0.160 0.000 0.978 203 D CA 1.491 55.590 54.000 0.165 0.000 0.833 203 D CB 0.153 41.046 40.800 0.155 0.000 0.961 203 D HN 0.661 nan 8.370 nan 0.000 0.470 208 F N 0.797 120.692 119.950 -0.092 0.000 2.563 208 F HA 0.404 4.930 4.527 -0.001 0.000 0.316 208 F C 0.794 176.540 175.800 -0.090 0.000 1.076 208 F CA -0.384 57.539 58.000 -0.128 0.000 0.921 208 F CB 1.302 40.072 39.000 -0.382 0.000 1.209 208 F HN 0.462 nan 8.300 nan 0.000 0.462 212 P HA -0.190 nan 4.420 nan 0.000 0.216 212 P C 0.698 177.777 177.300 -0.367 0.000 1.153 212 P CA 1.778 64.511 63.100 -0.613 0.000 0.858 212 P CB -0.038 31.334 31.700 -0.546 0.000 0.789 213 W N 0.371 121.763 121.300 0.153 0.000 2.525 213 W HA 0.036 4.696 4.660 -0.000 0.000 0.259 213 W C 1.266 177.851 176.519 0.111 0.000 1.253 213 W CA 0.564 58.043 57.345 0.222 0.000 1.262 213 W CB -1.765 27.853 29.460 0.264 0.000 1.122 213 W HN -0.123 nan 8.180 nan 0.000 0.607 214 D N 1.468 121.839 120.400 -0.049 0.000 2.194 214 D HA -0.083 4.557 4.640 -0.001 0.000 0.204 214 D C 2.143 178.426 176.300 -0.029 0.000 0.964 214 D CA 2.035 56.049 54.000 0.023 0.000 0.846 214 D CB -0.074 40.680 40.800 -0.077 0.000 0.962 214 D HN 0.525 nan 8.370 nan 0.000 0.490 215 I N -2.965 117.533 120.570 -0.120 0.000 4.124 215 I HA 0.076 4.245 4.170 -0.001 0.000 0.311 215 I C 1.843 177.874 176.117 -0.142 0.000 1.259 215 I CA 0.066 61.275 61.300 -0.152 0.000 1.315 215 I CB -0.271 37.584 38.000 -0.241 0.000 1.223 215 I HN -0.312 nan 8.210 nan 0.000 0.441 216 T N 2.496 116.967 114.554 -0.137 0.000 2.594 216 T HA -0.329 4.021 4.350 -0.001 0.000 0.266 216 T C 2.114 176.812 174.700 -0.004 0.000 1.070 216 T CA 2.748 64.793 62.100 -0.093 0.000 1.166 216 T CB -0.629 68.228 68.868 -0.019 0.000 0.862 216 T HN 0.596 nan 8.240 nan 0.000 0.436 217 A N 1.362 124.229 122.820 0.079 0.000 1.902 217 A HA 0.137 4.456 4.320 -0.001 0.000 0.217 217 A C 2.708 180.326 177.584 0.056 0.000 1.181 217 A CA 1.955 54.057 52.037 0.109 0.000 0.623 217 A CB -1.423 17.682 19.000 0.175 0.000 0.818 217 A HN 0.561 nan 8.150 nan 0.000 0.443 218 G N -0.285 108.518 108.800 0.004 0.000 2.422 218 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 218 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 218 G C 1.558 176.400 174.900 -0.097 0.000 1.146 218 G CA 0.986 46.059 45.100 -0.046 0.000 0.769 218 G HN 0.424 nan 8.290 nan 0.000 0.547 219 L N 0.208 121.327 121.223 -0.172 0.000 2.046 219 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 219 L C 3.028 179.826 176.870 -0.121 0.000 1.077 219 L CA 0.571 55.234 54.840 -0.294 0.000 0.747 219 L CB -0.553 41.197 42.059 -0.514 0.000 0.896 219 L HN 0.095 nan 8.230 nan 0.000 0.432 220 V N 0.431 120.322 119.914 -0.038 0.000 2.252 220 V HA -0.341 3.779 4.120 -0.001 0.000 0.249 220 V C 2.340 178.464 176.094 0.049 0.000 1.056 220 V CA 2.115 64.438 62.300 0.038 0.000 1.022 220 V CB -0.401 31.462 31.823 0.068 0.000 0.641 220 V HN 0.325 nan 8.190 nan 0.000 0.445 221 I N -0.584 120.014 120.570 0.047 0.000 2.163 221 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 221 I C 2.437 178.561 176.117 0.012 0.000 1.085 221 I CA 1.504 62.833 61.300 0.048 0.000 1.347 221 I CB -0.454 37.590 38.000 0.073 0.000 1.044 221 I HN 0.327 nan 8.210 nan 0.000 0.408 222 L N 1.211 122.429 121.223 -0.009 0.000 2.017 222 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 222 L C 2.448 179.342 176.870 0.040 0.000 1.073 222 L CA 1.948 56.787 54.840 -0.002 0.000 0.745 222 L CB -0.752 41.289 42.059 -0.030 0.000 0.894 222 L HN 0.099 nan 8.230 nan 0.000 0.432 223 K N -0.916 119.532 120.400 0.080 0.000 2.057 223 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 223 K C 1.936 178.560 176.600 0.040 0.000 1.049 223 K CA 1.426 57.776 56.287 0.105 0.000 0.931 223 K CB -0.031 32.568 32.500 0.166 0.000 0.714 223 K HN 0.331 nan 8.250 nan 0.000 0.440 224 E N -0.085 120.131 120.200 0.025 0.000 2.204 224 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 224 E C 1.469 178.036 176.600 -0.055 0.000 0.989 224 E CA 0.862 57.258 56.400 -0.007 0.000 0.824 224 E CB 0.072 29.773 29.700 0.002 0.000 0.756 224 E HN 0.377 nan 8.360 nan 0.000 0.477 225 A N -0.021 122.768 122.820 -0.052 0.000 2.238 225 A HA 0.302 4.622 4.320 -0.001 0.000 0.208 225 A C 1.447 179.002 177.584 -0.048 0.000 1.177 225 A CA 0.865 52.856 52.037 -0.076 0.000 0.804 225 A CB -0.168 18.796 19.000 -0.060 0.000 0.823 225 A HN 0.219 nan 8.150 nan 0.000 0.482 226 G N -1.691 107.092 108.800 -0.028 0.000 2.142 226 G HA2 0.045 4.005 3.960 -0.001 0.000 0.225 226 G HA3 0.045 4.005 3.960 -0.001 0.000 0.225 226 G C 0.498 175.394 174.900 -0.007 0.000 1.015 226 G CA 0.137 45.225 45.100 -0.021 0.000 0.716 226 G HN 1.311 nan 8.290 nan 0.000 0.508 227 G N -1.465 107.345 108.800 0.016 0.000 2.462 227 G HA2 0.766 4.726 3.960 -0.001 0.000 0.319 227 G HA3 0.766 4.726 3.960 -0.001 0.000 0.319 227 G C -0.254 174.669 174.900 0.040 0.000 1.171 227 G CA -0.189 44.934 45.100 0.038 0.000 0.920 227 G HN 0.906 nan 8.290 nan 0.000 0.499 228 V N 0.526 120.450 119.914 0.017 0.000 2.769 228 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 228 V C -0.754 175.370 176.094 0.049 0.000 1.058 228 V CA -0.486 61.746 62.300 -0.113 0.000 0.952 228 V CB 1.291 32.925 31.823 -0.314 0.000 1.019 228 V HN 0.875 nan 8.190 nan 0.000 0.445 229 Y N -0.065 120.163 120.300 -0.121 0.000 2.565 229 Y HA 0.708 5.258 4.550 -0.001 0.000 0.330 229 Y C -0.903 175.065 175.900 0.113 0.000 1.150 229 Y CA -0.935 57.218 58.100 0.088 0.000 1.055 229 Y CB 1.422 39.892 38.460 0.016 0.000 1.337 229 Y HN 0.402 nan 8.280 nan 0.000 0.457 230 T N 4.897 119.708 114.554 0.428 0.000 2.786 230 T HA 0.508 4.857 4.350 -0.001 0.000 0.283 230 T C -1.351 173.470 174.700 0.202 0.000 0.992 230 T CA -0.421 61.834 62.100 0.258 0.000 0.954 230 T CB 1.007 70.013 68.868 0.230 0.000 0.934 230 T HN 0.626 nan 8.240 nan 0.000 0.440 231 L N 4.917 126.236 121.223 0.160 0.000 2.272 231 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 231 L C -0.621 176.261 176.870 0.020 0.000 1.032 231 L CA -0.333 54.550 54.840 0.072 0.000 0.810 231 L CB 1.316 43.407 42.059 0.053 0.000 1.205 231 L HN 0.411 nan 8.230 nan 0.000 0.422 232 V N 5.283 125.203 119.914 0.011 0.000 2.347 232 V HA 0.906 5.026 4.120 -0.001 0.000 0.280 232 V C 0.593 176.690 176.094 0.006 0.000 1.021 232 V CA 0.345 62.658 62.300 0.022 0.000 0.847 232 V CB 0.351 32.211 31.823 0.063 0.000 0.990 232 V HN 1.027 nan 8.190 nan 0.000 0.444 233 G N 4.963 113.760 108.800 -0.005 0.000 2.396 233 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.254 233 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.254 233 G C -0.627 174.248 174.900 -0.041 0.000 1.248 233 G CA -0.589 44.504 45.100 -0.013 0.000 1.033 233 G HN 0.747 nan 8.290 nan 0.000 0.502 234 E N 1.169 121.344 120.200 -0.043 0.000 2.217 234 E HA 0.539 4.888 4.350 -0.001 0.000 0.279 234 E C -1.276 175.230 176.600 -0.157 0.000 1.068 234 E CA -1.573 54.795 56.400 -0.054 0.000 0.882 234 E CB 1.277 30.977 29.700 -0.001 0.000 1.039 234 E HN 0.141 nan 8.360 nan 0.000 0.418 235 P HA -0.140 nan 4.420 nan 0.000 0.220 235 P C -0.247 176.509 177.300 -0.907 0.000 1.144 235 P CA 1.289 64.028 63.100 -0.601 0.000 0.800 235 P CB 0.152 31.413 31.700 -0.731 0.000 0.772 236 F N -3.028 116.831 119.950 -0.152 0.000 2.724 236 F HA 0.398 4.925 4.527 -0.001 0.000 0.310 236 F C 1.586 177.322 175.800 -0.108 0.000 1.107 236 F CA -0.476 57.416 58.000 -0.181 0.000 1.218 236 F CB 0.438 39.403 39.000 -0.059 0.000 1.042 236 F HN -0.147 nan 8.300 nan 0.000 0.540 237 G N 0.079 108.867 108.800 -0.019 0.000 3.341 237 G HA2 0.481 4.441 3.960 -0.001 0.000 0.177 237 G HA3 0.481 4.441 3.960 -0.001 0.000 0.177 237 G C -0.769 174.072 174.900 -0.099 0.000 1.236 237 G CA -0.295 44.798 45.100 -0.011 0.000 0.888 237 G HN -0.209 nan 8.290 nan 0.000 0.644 238 V N 1.499 121.380 119.914 -0.055 0.000 2.432 238 V HA 0.541 4.661 4.120 -0.001 0.000 0.275 238 V C 0.362 176.419 176.094 -0.062 0.000 1.043 238 V CA -0.065 62.199 62.300 -0.060 0.000 0.925 238 V CB 0.449 32.272 31.823 -0.001 0.000 0.985 238 V HN 0.915 nan 8.190 nan 0.000 0.466 239 S N 3.358 119.004 115.700 -0.090 0.000 2.704 239 S HA 0.706 5.176 4.470 -0.001 0.000 0.296 239 S C -1.444 173.134 174.600 -0.036 0.000 1.138 239 S CA -0.978 57.176 58.200 -0.076 0.000 0.875 239 S CB 2.683 65.792 63.200 -0.152 0.000 1.151 239 S HN 0.578 nan 8.310 nan 0.000 0.500 240 D N 0.333 120.725 120.400 -0.015 0.000 2.619 240 D HA 0.644 5.284 4.640 -0.001 0.000 0.241 240 D C -1.320 174.920 176.300 -0.101 0.000 1.087 240 D CA -0.214 53.782 54.000 -0.006 0.000 0.851 240 D CB 2.152 43.070 40.800 0.196 0.000 1.474 240 D HN 0.529 nan 8.370 nan 0.000 0.478 241 I N 1.413 121.850 120.570 -0.221 0.000 2.533 241 I HA 0.448 4.617 4.170 -0.001 0.000 0.290 241 I C -1.584 174.414 176.117 -0.198 0.000 1.056 241 I CA -0.617 60.578 61.300 -0.174 0.000 1.057 241 I CB 1.448 39.328 38.000 -0.200 0.000 1.240 241 I HN 0.319 nan 8.210 nan 0.000 0.423 242 I N 7.772 128.299 120.570 -0.071 0.000 2.448 242 I HA 0.738 4.907 4.170 -0.001 0.000 0.281 242 I C -0.364 175.811 176.117 0.097 0.000 1.027 242 I CA -0.347 60.916 61.300 -0.062 0.000 1.111 242 I CB 1.382 39.312 38.000 -0.117 0.000 1.236 242 I HN 0.758 nan 8.210 nan 0.000 0.452 243 A N 4.464 127.335 122.820 0.085 0.000 2.485 243 A HA 1.055 5.375 4.320 -0.001 0.000 0.292 243 A C -0.152 177.522 177.584 0.150 0.000 1.147 243 A CA -0.261 51.883 52.037 0.179 0.000 0.750 243 A CB 1.973 21.022 19.000 0.082 0.000 1.331 243 A HN 0.914 nan 8.150 nan 0.000 0.419 244 G N -0.031 108.867 108.800 0.163 0.000 2.357 244 G HA2 0.424 4.384 3.960 -0.001 0.000 0.289 244 G HA3 0.424 4.384 3.960 -0.001 0.000 0.289 244 G C -0.798 174.176 174.900 0.123 0.000 1.302 244 G CA -0.249 44.931 45.100 0.133 0.000 0.936 244 G HN 1.740 nan 8.290 nan 0.000 0.513 245 N N 0.041 118.804 118.700 0.103 0.000 2.288 245 N HA 0.330 5.070 4.740 -0.001 0.000 0.237 245 N C 1.285 176.851 175.510 0.093 0.000 1.311 245 N CA 0.400 53.494 53.050 0.074 0.000 0.909 245 N CB 0.543 39.066 38.487 0.061 0.000 1.167 245 N HN 0.783 nan 8.380 nan 0.000 0.476 246 K N 0.138 120.570 120.400 0.053 0.000 2.015 246 K HA -0.228 4.092 4.320 -0.001 0.000 0.216 246 K C 1.818 178.488 176.600 0.118 0.000 1.052 246 K CA 2.231 58.551 56.287 0.055 0.000 0.937 246 K CB -1.086 31.427 32.500 0.022 0.000 0.719 246 K HN 0.650 nan 8.250 nan 0.000 0.446 247 A N 0.807 123.684 122.820 0.095 0.000 1.852 247 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 247 A C 2.160 179.847 177.584 0.172 0.000 1.215 247 A CA 2.100 54.201 52.037 0.106 0.000 0.641 247 A CB -1.086 17.953 19.000 0.066 0.000 0.838 247 A HN 0.357 nan 8.150 nan 0.000 0.450 248 L N -0.612 120.719 121.223 0.180 0.000 2.083 248 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 248 L C 2.537 179.524 176.870 0.195 0.000 1.083 248 L CA 2.348 57.323 54.840 0.225 0.000 0.752 248 L CB -1.632 40.542 42.059 0.191 0.000 0.899 248 L HN 0.742 nan 8.230 nan 0.000 0.433 249 H N 0.607 119.738 119.070 0.102 0.000 2.290 249 H HA -0.189 4.366 4.556 -0.001 0.000 0.298 249 H C 1.585 176.954 175.328 0.068 0.000 1.087 249 H CA 2.060 58.151 56.048 0.070 0.000 1.291 249 H CB 0.146 29.940 29.762 0.052 0.000 1.369 249 H HN 0.303 nan 8.280 nan 0.000 0.492 250 D N 0.053 120.587 120.400 0.222 0.000 2.123 250 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 250 D C 2.142 178.496 176.300 0.091 0.000 0.992 250 D CA 0.901 54.992 54.000 0.151 0.000 0.833 250 D CB -0.727 40.191 40.800 0.197 0.000 0.954 250 D HN 0.335 nan 8.370 nan 0.000 0.455 251 F N 1.487 121.439 119.950 0.005 0.000 2.128 251 F HA -0.029 4.497 4.527 -0.001 0.000 0.295 251 F C 2.186 177.984 175.800 -0.004 0.000 1.100 251 F CA 0.771 58.774 58.000 0.005 0.000 1.260 251 F CB -0.461 38.554 39.000 0.025 0.000 1.009 251 F HN -0.158 nan 8.300 nan 0.000 0.476 252 I N -0.253 120.139 120.570 -0.297 0.000 2.286 252 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 252 I C 2.307 178.267 176.117 -0.263 0.000 1.115 252 I CA 0.956 62.048 61.300 -0.346 0.000 1.392 252 I CB -0.485 37.430 38.000 -0.142 0.000 1.065 252 I HN 0.232 nan 8.210 nan 0.000 0.418 253 L N 0.595 121.664 121.223 -0.257 0.000 2.093 253 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 253 L C 2.478 179.266 176.870 -0.137 0.000 1.085 253 L CA 1.764 56.477 54.840 -0.212 0.000 0.755 253 L CB -0.740 41.126 42.059 -0.321 0.000 0.904 253 L HN 0.218 nan 8.230 nan 0.000 0.435 254 Q N -1.114 118.609 119.800 -0.129 0.000 2.030 254 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 254 Q C 2.118 178.044 176.000 -0.122 0.000 0.986 254 Q CA 2.710 58.464 55.803 -0.081 0.000 0.843 254 Q CB -0.139 28.600 28.738 0.001 0.000 0.904 254 Q HN 0.436 nan 8.270 nan 0.000 0.420 255 V N 0.788 120.577 119.914 -0.208 0.000 2.343 255 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 255 V C 2.261 178.321 176.094 -0.058 0.000 1.051 255 V CA 1.703 63.905 62.300 -0.164 0.000 1.036 255 V CB -1.018 30.632 31.823 -0.288 0.000 0.654 255 V HN 0.517 nan 8.190 nan 0.000 0.451 256 A N 0.791 123.587 122.820 -0.039 0.000 2.131 256 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 256 A C 1.923 179.526 177.584 0.031 0.000 1.158 256 A CA 1.703 53.782 52.037 0.070 0.000 0.665 256 A CB -0.380 18.686 19.000 0.109 0.000 0.795 256 A HN 0.757 nan 8.150 nan 0.000 0.460 257 K N -0.955 119.415 120.400 -0.050 0.000 2.498 257 K HA 0.281 4.601 4.320 -0.001 0.000 0.207 257 K C 0.564 177.067 176.600 -0.163 0.000 1.033 257 K CA -0.071 56.171 56.287 -0.073 0.000 1.138 257 K CB 0.314 32.780 32.500 -0.056 0.000 0.860 257 K HN 0.266 nan 8.250 nan 0.000 0.490 258 K N 0.058 120.271 120.400 -0.312 0.000 2.308 258 K HA 0.109 4.428 4.320 -0.001 0.000 0.197 258 K C -0.180 176.016 176.600 -0.674 0.000 1.049 258 K CA 0.520 56.464 56.287 -0.572 0.000 0.991 258 K CB 0.169 32.118 32.500 -0.919 0.000 0.836 258 K HN 0.053 nan 8.250 nan 0.000 0.500 262 V N -1.357 118.558 119.914 0.002 0.000 2.789 262 V HA 1.059 5.178 4.120 -0.001 0.000 0.311 262 V C -0.409 175.686 176.094 0.002 0.000 1.073 262 V CA -0.304 62.002 62.300 0.009 0.000 0.921 262 V CB 1.459 33.288 31.823 0.010 0.000 1.009 262 V HN 1.143 nan 8.190 nan 0.000 0.426 263 A N 0.000 122.822 122.820 0.003 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 263 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 263 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486