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 2fhy_1_L DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.319 176.300 0.031 0.000 2.045 9 D CA 0.000 54.013 54.000 0.022 0.000 0.868 9 D CB 0.000 40.814 40.800 0.024 0.000 0.688 10 V N 3.609 123.542 119.914 0.031 0.000 2.872 10 V HA 0.176 4.295 4.120 -0.001 0.000 0.302 10 V C -0.205 175.929 176.094 0.067 0.000 1.166 10 V CA 0.839 63.164 62.300 0.042 0.000 1.298 10 V CB 0.401 32.247 31.823 0.039 0.000 0.894 10 V HN 0.657 nan 8.190 nan 0.000 0.509 11 N N 2.379 121.133 118.700 0.090 0.000 2.396 11 N HA 0.589 5.328 4.740 -0.001 0.000 0.275 11 N C -0.876 174.754 175.510 0.199 0.000 1.218 11 N CA 0.129 53.267 53.050 0.147 0.000 0.812 11 N CB 2.648 41.245 38.487 0.184 0.000 1.592 11 N HN 0.887 nan 8.380 nan 0.000 0.480 12 T N -0.999 113.699 114.554 0.240 0.000 2.930 12 T HA 0.344 4.693 4.350 -0.001 0.000 0.290 12 T C 1.199 176.053 174.700 0.258 0.000 1.052 12 T CA -0.678 61.578 62.100 0.259 0.000 1.017 12 T CB 1.317 70.276 68.868 0.153 0.000 1.137 12 T HN 0.252 nan 8.240 nan 0.000 0.511 13 L N 1.253 122.467 121.223 -0.015 0.000 2.042 13 L HA -0.003 4.336 4.340 -0.001 0.000 0.210 13 L C 2.354 179.137 176.870 -0.145 0.000 1.076 13 L CA 2.281 56.760 54.840 -0.603 0.000 0.749 13 L CB -1.545 39.985 42.059 -0.882 0.000 0.893 13 L HN 0.953 nan 8.230 nan 0.000 0.432 14 T N -0.630 113.904 114.554 -0.034 0.000 2.698 14 T HA -0.182 4.167 4.350 -0.001 0.000 0.260 14 T C 1.938 176.666 174.700 0.046 0.000 1.044 14 T CA 1.525 63.623 62.100 -0.003 0.000 1.149 14 T CB -0.259 68.613 68.868 0.006 0.000 0.864 14 T HN 0.336 nan 8.240 nan 0.000 0.419 15 R N 0.432 120.982 120.500 0.084 0.000 2.096 15 R HA -0.131 4.208 4.340 -0.001 0.000 0.240 15 R C 2.141 178.509 176.300 0.112 0.000 1.139 15 R CA 1.706 57.859 56.100 0.089 0.000 0.952 15 R CB -0.717 29.649 30.300 0.110 0.000 0.854 15 R HN 0.419 nan 8.270 nan 0.000 0.436 16 F N 0.019 120.001 119.950 0.052 0.000 2.134 16 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 16 F C 1.805 177.625 175.800 0.033 0.000 1.097 16 F CA 1.506 59.556 58.000 0.084 0.000 1.264 16 F CB -0.349 38.787 39.000 0.228 0.000 1.001 16 F HN -0.120 nan 8.300 nan 0.000 0.479 17 V N 1.902 121.855 119.914 0.064 0.000 2.358 17 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 17 V C 2.394 178.407 176.094 -0.136 0.000 1.047 17 V CA 2.087 64.342 62.300 -0.074 0.000 1.035 17 V CB -0.657 31.164 31.823 -0.003 0.000 0.658 17 V HN 0.590 nan 8.190 nan 0.000 0.452 18 M N -1.451 118.100 119.600 -0.082 0.000 2.659 18 M HA 0.053 4.532 4.480 -0.001 0.000 0.243 18 M C 1.521 177.769 176.300 -0.088 0.000 1.111 18 M CA 1.506 56.763 55.300 -0.071 0.000 1.070 18 M CB -0.384 32.194 32.600 -0.037 0.000 1.525 18 M HN 0.232 nan 8.290 nan 0.000 0.517 19 E N 0.744 120.861 120.200 -0.138 0.000 2.216 19 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 19 E C 1.794 178.287 176.600 -0.178 0.000 0.973 19 E CA 0.366 56.684 56.400 -0.136 0.000 0.851 19 E CB 0.283 29.902 29.700 -0.135 0.000 0.804 19 E HN 0.499 nan 8.360 nan 0.000 0.477 20 E N 0.265 120.297 120.200 -0.280 0.000 2.046 20 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 20 E C 2.119 178.641 176.600 -0.130 0.000 0.982 20 E CA 0.980 57.232 56.400 -0.246 0.000 0.800 20 E CB -0.424 29.070 29.700 -0.345 0.000 0.756 20 E HN 0.287 nan 8.360 nan 0.000 0.449 21 G N 1.049 109.781 108.800 -0.114 0.000 2.421 21 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.216 21 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.216 21 G C 1.752 176.626 174.900 -0.044 0.000 1.171 21 G CA 0.784 45.847 45.100 -0.060 0.000 0.775 21 G HN 0.200 nan 8.290 nan 0.000 0.543 22 R N 0.473 120.942 120.500 -0.052 0.000 2.148 22 R HA 0.044 4.383 4.340 -0.001 0.000 0.227 22 R C 2.380 178.660 176.300 -0.034 0.000 1.103 22 R CA 1.405 57.484 56.100 -0.036 0.000 0.983 22 R CB -0.149 30.130 30.300 -0.036 0.000 0.874 22 R HN 0.372 nan 8.270 nan 0.000 0.451 23 K N -0.371 120.000 120.400 -0.048 0.000 2.137 23 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 23 K C 1.195 177.779 176.600 -0.026 0.000 1.052 23 K CA 1.105 57.368 56.287 -0.039 0.000 0.961 23 K CB 0.096 32.564 32.500 -0.053 0.000 0.741 23 K HN 0.180 nan 8.250 nan 0.000 0.452 24 A N 1.328 124.132 122.820 -0.027 0.000 2.291 24 A HA 0.075 4.394 4.320 -0.001 0.000 0.220 24 A C 0.458 178.040 177.584 -0.003 0.000 1.262 24 A CA -0.045 51.986 52.037 -0.010 0.000 0.867 24 A CB -0.501 18.496 19.000 -0.006 0.000 0.888 24 A HN 0.482 nan 8.150 nan 0.000 0.487 25 R N -0.870 119.626 120.500 -0.007 0.000 3.358 25 R HA -0.203 4.136 4.340 -0.001 0.000 0.248 25 R C 0.765 177.068 176.300 0.005 0.000 0.981 25 R CA 0.304 56.403 56.100 -0.003 0.000 0.662 25 R CB -1.706 28.593 30.300 -0.001 0.000 1.037 25 R HN 0.695 nan 8.270 nan 0.000 0.460 26 G N -1.119 107.686 108.800 0.007 0.000 2.553 26 G HA2 0.155 4.114 3.960 -0.001 0.000 0.278 26 G HA3 0.155 4.114 3.960 -0.001 0.000 0.278 26 G C 0.934 175.848 174.900 0.023 0.000 1.349 26 G CA 0.136 45.249 45.100 0.021 0.000 1.037 26 G HN 0.234 nan 8.290 nan 0.000 0.508 27 T N -0.422 114.155 114.554 0.039 0.000 2.698 27 T HA 0.226 4.575 4.350 -0.001 0.000 0.260 27 T C 1.848 176.570 174.700 0.036 0.000 1.044 27 T CA 2.115 64.238 62.100 0.038 0.000 1.149 27 T CB -0.333 68.568 68.868 0.054 0.000 0.864 27 T HN 1.712 nan 8.240 nan 0.000 0.419 28 G N 0.201 109.029 108.800 0.047 0.000 2.227 28 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.168 28 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.168 28 G C 0.666 175.597 174.900 0.052 0.000 1.006 28 G CA 0.530 45.649 45.100 0.031 0.000 0.684 28 G HN 0.463 nan 8.290 nan 0.000 0.489 29 E N -0.364 119.900 120.200 0.106 0.000 2.077 29 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 29 E C 2.439 179.112 176.600 0.122 0.000 0.989 29 E CA 1.451 57.953 56.400 0.170 0.000 0.800 29 E CB -0.061 29.805 29.700 0.275 0.000 0.746 29 E HN 0.459 nan 8.360 nan 0.000 0.452 30 L N 0.655 121.915 121.223 0.060 0.000 2.046 30 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 30 L C 2.188 178.951 176.870 -0.178 0.000 1.077 30 L CA 1.980 56.663 54.840 -0.261 0.000 0.747 30 L CB -0.804 41.112 42.059 -0.239 0.000 0.896 30 L HN 0.097 nan 8.230 nan 0.000 0.432 31 T N -0.759 113.743 114.554 -0.086 0.000 2.652 31 T HA -0.252 4.097 4.350 -0.001 0.000 0.267 31 T C 1.837 176.488 174.700 -0.082 0.000 1.039 31 T CA 1.867 63.919 62.100 -0.080 0.000 1.153 31 T CB -0.233 68.606 68.868 -0.048 0.000 0.863 31 T HN 0.453 nan 8.240 nan 0.000 0.428 32 Q N 0.026 119.798 119.800 -0.047 0.000 2.096 32 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 32 Q C 2.361 178.310 176.000 -0.086 0.000 0.982 32 Q CA 0.976 56.754 55.803 -0.041 0.000 0.850 32 Q CB -0.309 28.438 28.738 0.014 0.000 0.901 32 Q HN 0.314 nan 8.270 nan 0.000 0.422 33 L N 0.842 122.000 121.223 -0.109 0.000 1.970 33 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 33 L C 2.061 178.792 176.870 -0.231 0.000 1.071 33 L CA 1.784 56.523 54.840 -0.169 0.000 0.751 33 L CB -0.992 40.927 42.059 -0.232 0.000 0.889 33 L HN 0.356 nan 8.230 nan 0.000 0.432 34 L N 0.149 121.226 121.223 -0.245 0.000 2.012 34 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 34 L C 2.574 179.298 176.870 -0.243 0.000 1.073 34 L CA 1.853 56.528 54.840 -0.276 0.000 0.748 34 L CB -0.907 41.019 42.059 -0.221 0.000 0.891 34 L HN 0.515 nan 8.230 nan 0.000 0.431 35 N N 0.017 118.613 118.700 -0.172 0.000 2.104 35 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 35 N C 1.791 177.218 175.510 -0.138 0.000 1.024 35 N CA 2.005 54.975 53.050 -0.133 0.000 0.853 35 N CB 0.079 38.512 38.487 -0.089 0.000 1.008 35 N HN 0.243 nan 8.380 nan 0.000 0.424 36 S N 0.849 116.457 115.700 -0.155 0.000 2.382 36 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 36 S C 1.894 176.375 174.600 -0.198 0.000 1.027 36 S CA 0.473 58.577 58.200 -0.161 0.000 0.991 36 S CB -0.248 62.851 63.200 -0.168 0.000 0.823 36 S HN 0.258 nan 8.310 nan 0.000 0.469 37 L N 1.276 122.337 121.223 -0.270 0.000 2.093 37 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 37 L C 2.536 179.254 176.870 -0.253 0.000 1.085 37 L CA 1.358 55.989 54.840 -0.348 0.000 0.755 37 L CB -0.859 40.861 42.059 -0.563 0.000 0.904 37 L HN 0.503 nan 8.230 nan 0.000 0.435 38 C N -1.149 118.022 119.300 -0.215 0.000 2.413 38 C HA -0.192 4.267 4.460 -0.001 0.000 0.276 38 C C 2.738 177.750 174.990 0.037 0.000 1.236 38 C CA 1.688 60.649 59.018 -0.095 0.000 1.735 38 C CB -1.032 26.647 27.740 -0.101 0.000 2.031 38 C HN 0.638 nan 8.230 nan 0.000 0.474 39 T N 1.069 115.606 114.554 -0.028 0.000 2.708 39 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 39 T C 2.182 176.867 174.700 -0.026 0.000 1.037 39 T CA 1.941 64.028 62.100 -0.021 0.000 1.146 39 T CB -0.699 68.136 68.868 -0.055 0.000 0.865 39 T HN 0.736 nan 8.240 nan 0.000 0.435 40 A N 1.082 123.862 122.820 -0.067 0.000 1.917 40 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 40 A C 2.595 180.172 177.584 -0.011 0.000 1.182 40 A CA 1.757 53.751 52.037 -0.071 0.000 0.633 40 A CB -1.134 17.783 19.000 -0.139 0.000 0.819 40 A HN 0.373 nan 8.150 nan 0.000 0.448 41 V N 0.149 120.090 119.914 0.045 0.000 2.295 41 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 41 V C 2.418 178.619 176.094 0.178 0.000 1.049 41 V CA 2.350 64.761 62.300 0.185 0.000 1.024 41 V CB -0.762 31.218 31.823 0.261 0.000 0.648 41 V HN 0.542 nan 8.190 nan 0.000 0.447 42 K N 0.331 120.815 120.400 0.141 0.000 2.103 42 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 42 K C 2.295 178.874 176.600 -0.034 0.000 1.048 42 K CA 1.516 57.819 56.287 0.027 0.000 0.930 42 K CB -0.395 32.091 32.500 -0.022 0.000 0.716 42 K HN 0.497 nan 8.250 nan 0.000 0.444 43 A N 1.307 124.107 122.820 -0.034 0.000 1.897 43 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 43 A C 2.089 179.619 177.584 -0.091 0.000 1.181 43 A CA 1.062 53.064 52.037 -0.059 0.000 0.620 43 A CB -0.418 18.550 19.000 -0.053 0.000 0.821 43 A HN 0.143 nan 8.150 nan 0.000 0.443 44 I N -0.728 119.782 120.570 -0.101 0.000 2.202 44 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 44 I C 2.835 178.716 176.117 -0.393 0.000 1.091 44 I CA 1.418 62.600 61.300 -0.197 0.000 1.368 44 I CB -0.270 37.644 38.000 -0.144 0.000 1.058 44 I HN 0.417 nan 8.210 nan 0.000 0.410 45 S N 0.017 115.467 115.700 -0.416 0.000 2.374 45 S HA -0.270 4.199 4.470 -0.001 0.000 0.227 45 S C 2.285 176.744 174.600 -0.236 0.000 1.037 45 S CA 2.209 60.146 58.200 -0.439 0.000 1.024 45 S CB -0.386 62.774 63.200 -0.067 0.000 0.861 45 S HN 0.464 nan 8.310 nan 0.000 0.456 46 S N 0.454 116.061 115.700 -0.154 0.000 2.368 46 S HA 0.000 4.470 4.470 -0.001 0.000 0.225 46 S C 2.050 176.590 174.600 -0.101 0.000 1.030 46 S CA 1.446 59.584 58.200 -0.104 0.000 0.999 46 S CB -0.755 62.398 63.200 -0.079 0.000 0.844 46 S HN 0.729 nan 8.310 nan 0.000 0.459 47 A N 0.605 123.352 122.820 -0.122 0.000 1.929 47 A HA 0.070 4.389 4.320 -0.001 0.000 0.216 47 A C 2.290 179.812 177.584 -0.103 0.000 1.176 47 A CA 1.477 53.457 52.037 -0.095 0.000 0.628 47 A CB -0.861 18.084 19.000 -0.090 0.000 0.816 47 A HN 0.446 nan 8.150 nan 0.000 0.444 48 V N -0.129 119.679 119.914 -0.176 0.000 2.490 48 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 48 V C 2.356 178.399 176.094 -0.084 0.000 1.061 48 V CA 2.075 64.283 62.300 -0.153 0.000 1.064 48 V CB -0.783 30.870 31.823 -0.283 0.000 0.670 48 V HN 0.432 nan 8.190 nan 0.000 0.461 49 R N -0.311 120.139 120.500 -0.084 0.000 2.319 49 R HA 0.129 4.469 4.340 -0.001 0.000 0.204 49 R C 0.425 176.704 176.300 -0.035 0.000 0.954 49 R CA -0.049 56.024 56.100 -0.046 0.000 1.066 49 R CB -0.324 29.951 30.300 -0.041 0.000 0.991 49 R HN 0.254 nan 8.270 nan 0.000 0.486 50 K N -1.206 119.174 120.400 -0.034 0.000 3.203 50 K HA -0.190 4.129 4.320 -0.001 0.000 0.270 50 K C 0.651 177.245 176.600 -0.010 0.000 1.132 50 K CA 0.663 56.941 56.287 -0.016 0.000 0.794 50 K CB -2.132 30.357 32.500 -0.018 0.000 1.270 50 K HN 0.235 nan 8.250 nan 0.000 0.491 51 A N 0.074 122.885 122.820 -0.015 0.000 1.941 51 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 51 A C 1.707 179.305 177.584 0.023 0.000 1.407 51 A CA 2.127 54.160 52.037 -0.006 0.000 0.766 51 A CB -0.763 18.229 19.000 -0.013 0.000 0.838 51 A HN 0.873 nan 8.150 nan 0.000 0.482 52 G N -1.416 107.416 108.800 0.053 0.000 4.125 52 G HA2 0.410 4.369 3.960 -0.001 0.000 0.301 52 G HA3 0.410 4.369 3.960 -0.001 0.000 0.301 52 G C 0.769 175.749 174.900 0.134 0.000 1.273 52 G CA 0.315 45.487 45.100 0.121 0.000 1.095 52 G HN 0.601 nan 8.290 nan 0.000 0.582 53 I N 0.281 120.900 120.570 0.082 0.000 2.502 53 I HA -0.219 3.950 4.170 -0.001 0.000 0.258 53 I C 2.577 178.785 176.117 0.151 0.000 1.172 53 I CA 1.252 62.622 61.300 0.117 0.000 1.430 53 I CB 0.258 38.285 38.000 0.044 0.000 1.086 53 I HN 0.311 nan 8.210 nan 0.000 0.440 54 A N -0.102 122.742 122.820 0.041 0.000 1.972 54 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 54 A C 2.081 179.657 177.584 -0.013 0.000 1.169 54 A CA 1.427 53.447 52.037 -0.027 0.000 0.635 54 A CB -0.837 18.076 19.000 -0.146 0.000 0.810 54 A HN 0.568 nan 8.150 nan 0.000 0.446 55 H N -0.895 118.226 119.070 0.086 0.000 2.395 55 H HA -0.010 4.545 4.556 -0.002 0.000 0.299 55 H C 1.825 177.193 175.328 0.066 0.000 1.070 55 H CA 1.523 57.607 56.048 0.061 0.000 1.356 55 H CB -0.074 29.706 29.762 0.031 0.000 1.401 55 H HN 0.379 nan 8.280 nan 0.000 0.524 56 L N -0.099 121.249 121.223 0.207 0.000 2.191 56 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 56 L C 1.107 177.934 176.870 -0.072 0.000 1.103 56 L CA 1.229 56.113 54.840 0.073 0.000 0.769 56 L CB -0.509 41.599 42.059 0.081 0.000 0.908 56 L HN 0.210 nan 8.230 nan 0.000 0.438 57 Y N -0.155 120.150 120.300 0.008 0.000 2.645 57 Y HA 0.434 4.983 4.550 -0.002 0.000 0.307 57 Y C 1.552 177.444 175.900 -0.013 0.000 1.151 57 Y CA -0.406 57.690 58.100 -0.007 0.000 1.291 57 Y CB -0.418 38.031 38.460 -0.018 0.000 1.135 57 Y HN 0.142 nan 8.280 nan 0.000 0.523 58 G N 1.094 109.931 108.800 0.062 0.000 2.314 58 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.292 58 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.292 58 G C 1.102 176.019 174.900 0.029 0.000 1.059 58 G CA 0.639 45.764 45.100 0.041 0.000 0.982 58 G HN 0.640 nan 8.290 nan 0.000 0.505 59 I N -1.109 119.458 120.570 -0.005 0.000 2.676 59 I HA 0.156 4.325 4.170 -0.001 0.000 0.259 59 I C 2.222 178.320 176.117 -0.031 0.000 1.194 59 I CA 1.815 63.075 61.300 -0.066 0.000 1.473 59 I CB 0.046 37.909 38.000 -0.228 0.000 1.096 59 I HN 0.444 nan 8.210 nan 0.000 0.443 60 A N -0.883 121.955 122.820 0.029 0.000 2.469 60 A HA 0.534 4.853 4.320 -0.001 0.000 0.245 60 A C 1.217 178.831 177.584 0.050 0.000 1.221 60 A CA 0.531 52.607 52.037 0.064 0.000 0.946 60 A CB 0.426 19.515 19.000 0.149 0.000 1.049 60 A HN 0.502 nan 8.150 nan 0.000 0.529 61 G N -0.519 108.306 108.800 0.041 0.000 3.826 61 G HA2 0.025 3.985 3.960 -0.001 0.000 0.194 61 G HA3 0.025 3.985 3.960 -0.001 0.000 0.194 61 G C 0.560 175.472 174.900 0.019 0.000 2.087 61 G CA 0.491 45.607 45.100 0.027 0.000 1.230 61 G HN 1.320 nan 8.290 nan 0.000 0.393 73 L N 1.837 123.063 121.223 0.005 0.000 2.375 73 L HA 0.155 4.495 4.340 -0.001 0.000 0.215 73 L C 1.561 178.435 176.870 0.006 0.000 1.108 73 L CA 1.680 56.520 54.840 -0.000 0.000 0.830 73 L CB -0.017 42.042 42.059 -0.001 0.000 0.959 73 L HN 0.217 nan 8.230 nan 0.000 0.457 74 D N -0.896 119.511 120.400 0.011 0.000 2.117 74 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 74 D C 2.090 178.401 176.300 0.018 0.000 0.982 74 D CA 1.456 55.466 54.000 0.017 0.000 0.828 74 D CB 0.420 41.226 40.800 0.010 0.000 0.967 74 D HN 0.239 nan 8.370 nan 0.000 0.464 75 V N 1.330 121.251 119.914 0.012 0.000 2.270 75 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 75 V C 2.628 178.731 176.094 0.016 0.000 1.043 75 V CA 1.136 63.443 62.300 0.013 0.000 1.014 75 V CB -0.596 31.231 31.823 0.007 0.000 0.645 75 V HN 0.183 nan 8.190 nan 0.000 0.447 76 L N 0.654 121.880 121.223 0.006 0.000 2.013 76 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 76 L C 2.476 179.347 176.870 0.002 0.000 1.073 76 L CA 2.416 57.255 54.840 -0.002 0.000 0.753 76 L CB -0.947 41.104 42.059 -0.013 0.000 0.890 76 L HN 0.329 nan 8.230 nan 0.000 0.432 77 S N -0.198 115.508 115.700 0.011 0.000 2.359 77 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 77 S C 1.824 176.459 174.600 0.059 0.000 1.035 77 S CA 1.587 59.803 58.200 0.026 0.000 1.018 77 S CB -0.743 62.487 63.200 0.050 0.000 0.876 77 S HN 0.638 nan 8.310 nan 0.000 0.448 78 N N 1.460 120.214 118.700 0.091 0.000 2.069 78 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 78 N C 1.218 176.796 175.510 0.112 0.000 1.031 78 N CA 1.600 54.748 53.050 0.164 0.000 0.852 78 N CB -0.268 38.287 38.487 0.114 0.000 1.018 78 N HN 0.235 nan 8.380 nan 0.000 0.423 79 D N 0.047 120.478 120.400 0.052 0.000 2.117 79 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 79 D C 2.050 178.342 176.300 -0.013 0.000 0.987 79 D CA 0.649 54.662 54.000 0.022 0.000 0.829 79 D CB -0.293 40.511 40.800 0.007 0.000 0.961 79 D HN 0.325 nan 8.370 nan 0.000 0.460 80 L N 0.522 121.730 121.223 -0.026 0.000 1.970 80 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 80 L C 2.676 179.480 176.870 -0.111 0.000 1.071 80 L CA 0.947 55.751 54.840 -0.061 0.000 0.751 80 L CB -0.604 41.422 42.059 -0.055 0.000 0.889 80 L HN -0.061 nan 8.230 nan 0.000 0.432 81 V N -0.791 119.032 119.914 -0.152 0.000 2.287 81 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 81 V C 2.431 178.324 176.094 -0.335 0.000 1.053 81 V CA 2.016 64.104 62.300 -0.354 0.000 1.027 81 V CB -0.461 30.971 31.823 -0.651 0.000 0.646 81 V HN 0.370 nan 8.190 nan 0.000 0.447 82 M N 0.915 120.440 119.600 -0.125 0.000 2.065 82 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 82 M C 2.004 178.275 176.300 -0.048 0.000 1.071 82 M CA 2.541 57.849 55.300 0.014 0.000 1.109 82 M CB -0.868 31.803 32.600 0.119 0.000 1.313 82 M HN 0.451 nan 8.290 nan 0.000 0.408 83 N N -0.810 117.857 118.700 -0.055 0.000 2.058 83 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 83 N C 1.541 176.981 175.510 -0.116 0.000 1.037 83 N CA 1.854 54.861 53.050 -0.072 0.000 0.848 83 N CB -0.104 38.346 38.487 -0.061 0.000 1.021 83 N HN 0.237 nan 8.380 nan 0.000 0.422 84 M N 0.083 119.602 119.600 -0.135 0.000 2.202 84 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 84 M C 1.886 178.074 176.300 -0.186 0.000 1.063 84 M CA 1.075 56.279 55.300 -0.160 0.000 1.097 84 M CB -0.960 31.542 32.600 -0.164 0.000 1.382 84 M HN 0.306 nan 8.290 nan 0.000 0.413 85 L N -0.905 120.203 121.223 -0.190 0.000 2.162 85 L HA -0.170 4.169 4.340 -0.001 0.000 0.205 85 L C 2.361 179.153 176.870 -0.130 0.000 1.086 85 L CA 0.846 55.583 54.840 -0.171 0.000 0.778 85 L CB -0.368 41.582 42.059 -0.182 0.000 0.928 85 L HN 0.254 nan 8.230 nan 0.000 0.446 86 K N -0.213 120.119 120.400 -0.113 0.000 2.057 86 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 86 K C 2.113 178.567 176.600 -0.244 0.000 1.049 86 K CA 1.565 57.790 56.287 -0.103 0.000 0.931 86 K CB -0.141 32.321 32.500 -0.063 0.000 0.714 86 K HN 0.139 nan 8.250 nan 0.000 0.440 87 S N 0.921 116.444 115.700 -0.295 0.000 2.469 87 S HA -0.106 4.363 4.470 -0.001 0.000 0.238 87 S C 1.970 176.186 174.600 -0.640 0.000 0.998 87 S CA 1.360 59.274 58.200 -0.477 0.000 0.957 87 S CB -0.197 62.826 63.200 -0.295 0.000 0.764 87 S HN 0.422 nan 8.310 nan 0.000 0.514 88 S N 0.875 116.345 115.700 -0.383 0.000 2.461 88 S HA 0.069 4.538 4.470 -0.001 0.000 0.228 88 S C 0.792 175.344 174.600 -0.080 0.000 1.005 88 S CA 0.100 58.161 58.200 -0.232 0.000 0.942 88 S CB -0.894 62.232 63.200 -0.123 0.000 0.776 88 S HN 0.527 nan 8.310 nan 0.000 0.514 89 F N -0.281 119.674 119.950 0.007 0.000 3.043 89 F HA -0.254 4.272 4.527 -0.001 0.000 0.290 89 F C 1.103 176.928 175.800 0.041 0.000 0.844 89 F CA 0.178 58.190 58.000 0.019 0.000 1.184 89 F CB -1.562 37.444 39.000 0.011 0.000 1.246 89 F HN 0.460 nan 8.300 nan 0.000 0.536 90 A N -0.930 122.005 122.820 0.191 0.000 2.600 90 A HA 0.413 4.732 4.320 -0.001 0.000 0.252 90 A C 0.699 178.424 177.584 0.236 0.000 1.200 90 A CA 0.694 52.865 52.037 0.223 0.000 0.981 90 A CB 0.281 19.402 19.000 0.201 0.000 1.207 90 A HN 0.282 nan 8.150 nan 0.000 0.577 91 T N -3.340 111.307 114.554 0.154 0.000 2.912 91 T HA 0.492 4.842 4.350 -0.001 0.000 0.288 91 T C 0.629 175.398 174.700 0.115 0.000 1.030 91 T CA -0.063 62.122 62.100 0.141 0.000 1.020 91 T CB 1.467 70.392 68.868 0.096 0.000 1.056 91 T HN 0.761 nan 8.240 nan 0.000 0.480 92 C N 0.248 119.613 119.300 0.108 0.000 3.060 92 C HA 0.625 5.084 4.460 -0.001 0.000 0.548 92 C C -0.059 174.981 174.990 0.083 0.000 1.317 92 C CA -0.297 58.771 59.018 0.083 0.000 2.592 92 C CB -0.412 27.365 27.740 0.060 0.000 3.519 92 C HN 0.668 nan 8.230 nan 0.000 0.524 93 V N 2.483 122.457 119.914 0.100 0.000 2.531 93 V HA 0.612 4.731 4.120 -0.001 0.000 0.301 93 V C -0.923 175.254 176.094 0.138 0.000 1.034 93 V CA -0.150 62.211 62.300 0.101 0.000 0.865 93 V CB 1.664 33.538 31.823 0.085 0.000 0.995 93 V HN 0.429 nan 8.190 nan 0.000 0.424 94 L N 4.938 126.246 121.223 0.142 0.000 2.381 94 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 94 L C -0.752 176.195 176.870 0.128 0.000 0.988 94 L CA -0.716 54.243 54.840 0.198 0.000 0.824 94 L CB 2.217 44.434 42.059 0.262 0.000 1.263 94 L HN 0.357 nan 8.230 nan 0.000 0.410 95 V N 1.842 121.811 119.914 0.092 0.000 2.513 95 V HA 0.655 4.775 4.120 -0.001 0.000 0.299 95 V C -0.285 175.595 176.094 -0.357 0.000 1.035 95 V CA -0.273 62.010 62.300 -0.027 0.000 0.889 95 V CB 2.075 33.946 31.823 0.079 0.000 0.988 95 V HN 0.794 nan 8.190 nan 0.000 0.440 96 S N 2.276 117.688 115.700 -0.480 0.000 2.540 96 S HA 0.326 4.795 4.470 -0.001 0.000 0.275 96 S C 0.680 174.866 174.600 -0.690 0.000 1.123 96 S CA -0.358 57.258 58.200 -0.974 0.000 0.907 96 S CB 1.899 64.443 63.200 -1.093 0.000 1.081 96 S HN 0.924 nan 8.310 nan 0.000 0.476 97 E N 1.921 121.446 120.200 -1.125 0.000 2.273 97 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 97 E C 0.635 177.013 176.600 -0.371 0.000 1.002 97 E CA 1.373 57.293 56.400 -0.799 0.000 0.828 97 E CB 0.080 29.385 29.700 -0.659 0.000 0.747 97 E HN 0.639 nan 8.360 nan 0.000 0.491 98 E N 0.677 120.689 120.200 -0.313 0.000 2.478 98 E HA 0.027 4.376 4.350 -0.001 0.000 0.194 98 E C -0.451 176.082 176.600 -0.112 0.000 1.045 98 E CA 0.354 56.654 56.400 -0.168 0.000 0.868 98 E CB 0.285 29.925 29.700 -0.101 0.000 0.885 98 E HN 0.279 nan 8.360 nan 0.000 0.505 99 D N 0.650 120.994 120.400 -0.093 0.000 2.492 99 D HA 0.079 4.718 4.640 -0.001 0.000 0.248 99 D C 0.811 177.174 176.300 0.105 0.000 1.101 99 D CA -0.290 53.710 54.000 -0.000 0.000 0.840 99 D CB 2.139 42.947 40.800 0.012 0.000 1.209 99 D HN -0.145 nan 8.370 nan 0.000 0.524 100 K N 1.319 121.751 120.400 0.052 0.000 2.160 100 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 100 K C 0.214 176.744 176.600 -0.117 0.000 1.047 100 K CA 1.300 57.599 56.287 0.021 0.000 0.930 100 K CB 0.261 32.674 32.500 -0.146 0.000 0.720 100 K HN 0.471 nan 8.250 nan 0.000 0.450 101 H N -1.569 117.571 119.070 0.117 0.000 2.731 101 H HA 0.378 4.934 4.556 -0.001 0.000 0.368 101 H C -0.703 174.635 175.328 0.017 0.000 1.168 101 H CA -0.535 55.538 56.048 0.041 0.000 1.181 101 H CB 1.747 31.527 29.762 0.031 0.000 1.743 101 H HN 0.195 nan 8.280 nan 0.000 0.547 102 A N 1.809 124.711 122.820 0.136 0.000 2.406 102 A HA 0.273 4.592 4.320 -0.001 0.000 0.243 102 A C -0.042 177.598 177.584 0.092 0.000 1.082 102 A CA -0.121 51.962 52.037 0.077 0.000 0.786 102 A CB -0.025 19.009 19.000 0.057 0.000 1.029 102 A HN 0.389 nan 8.150 nan 0.000 0.495 103 I N 2.118 122.738 120.570 0.082 0.000 2.354 103 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 103 I C -0.278 175.883 176.117 0.073 0.000 0.989 103 I CA -0.890 60.458 61.300 0.080 0.000 1.188 103 I CB 1.193 39.248 38.000 0.091 0.000 1.342 103 I HN 0.317 nan 8.210 nan 0.000 0.457 104 I N 6.934 127.538 120.570 0.057 0.000 2.297 104 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 104 I C 0.431 176.579 176.117 0.052 0.000 1.033 104 I CA -0.665 60.666 61.300 0.051 0.000 1.253 104 I CB 1.022 39.042 38.000 0.034 0.000 1.396 104 I HN 0.101 nan 8.210 nan 0.000 0.476 105 V N 6.834 126.785 119.914 0.062 0.000 2.788 105 V HA -0.092 4.028 4.120 -0.001 0.000 0.307 105 V C 1.074 177.204 176.094 0.060 0.000 1.069 105 V CA -0.235 62.103 62.300 0.063 0.000 1.173 105 V CB -0.150 31.718 31.823 0.074 0.000 0.925 105 V HN 0.682 nan 8.190 nan 0.000 0.492 106 E N 6.058 126.295 120.200 0.061 0.000 2.437 106 E HA -0.013 4.337 4.350 -0.001 0.000 0.263 106 E C -1.593 175.049 176.600 0.071 0.000 1.030 106 E CA -0.980 55.456 56.400 0.060 0.000 0.934 106 E CB 0.203 29.941 29.700 0.064 0.000 0.943 106 E HN 0.481 nan 8.360 nan 0.000 0.444 107 P HA -0.232 nan 4.420 nan 0.000 0.216 107 P C 0.440 177.768 177.300 0.048 0.000 1.157 107 P CA 1.479 64.604 63.100 0.042 0.000 0.880 107 P CB 0.215 31.930 31.700 0.025 0.000 0.791 108 E N -0.697 119.537 120.200 0.057 0.000 2.268 108 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 108 E C 1.282 177.949 176.600 0.112 0.000 0.995 108 E CA 0.973 57.399 56.400 0.043 0.000 0.836 108 E CB -0.489 29.240 29.700 0.049 0.000 0.763 108 E HN 0.316 nan 8.360 nan 0.000 0.491 109 K N 0.387 120.935 120.400 0.246 0.000 2.397 109 K HA 0.195 4.514 4.320 -0.001 0.000 0.202 109 K C -0.036 176.764 176.600 0.334 0.000 1.022 109 K CA -0.217 56.368 56.287 0.497 0.000 1.141 109 K CB 0.523 33.201 32.500 0.297 0.000 0.857 109 K HN -0.054 nan 8.250 nan 0.000 0.514 110 R N 0.672 121.281 120.500 0.181 0.000 2.438 110 R HA 0.215 4.554 4.340 -0.001 0.000 0.287 110 R C 0.396 176.767 176.300 0.118 0.000 1.077 110 R CA -0.112 56.062 56.100 0.123 0.000 1.034 110 R CB 1.073 31.414 30.300 0.068 0.000 0.993 110 R HN 0.119 nan 8.270 nan 0.000 0.459 111 G N 0.336 109.201 108.800 0.108 0.000 2.714 111 G HA2 0.216 4.175 3.960 -0.001 0.000 0.292 111 G HA3 0.216 4.175 3.960 -0.001 0.000 0.292 111 G C -0.116 174.794 174.900 0.018 0.000 1.308 111 G CA -0.776 44.380 45.100 0.093 0.000 0.964 111 G HN 0.641 nan 8.290 nan 0.000 0.484 112 K N -1.157 119.185 120.400 -0.097 0.000 2.487 112 K HA 0.148 4.467 4.320 -0.001 0.000 0.192 112 K C -0.701 175.687 176.600 -0.352 0.000 1.027 112 K CA 0.277 56.411 56.287 -0.254 0.000 1.054 112 K CB -0.049 32.224 32.500 -0.378 0.000 0.824 112 K HN 0.339 nan 8.250 nan 0.000 0.510 113 Y N 0.671 121.003 120.300 0.054 0.000 2.420 113 Y HA 0.359 4.909 4.550 -0.001 0.000 0.334 113 Y C -0.078 175.873 175.900 0.084 0.000 1.094 113 Y CA -1.312 56.827 58.100 0.064 0.000 1.126 113 Y CB 1.874 40.358 38.460 0.041 0.000 1.217 113 Y HN -0.310 nan 8.280 nan 0.000 0.462 114 V N 4.118 124.203 119.914 0.285 0.000 2.417 114 V HA 0.507 4.626 4.120 -0.001 0.000 0.291 114 V C -0.644 175.620 176.094 0.284 0.000 1.024 114 V CA -0.813 61.637 62.300 0.250 0.000 0.861 114 V CB 1.460 33.425 31.823 0.238 0.000 0.985 114 V HN 0.525 nan 8.190 nan 0.000 0.436 115 V N 3.846 123.913 119.914 0.254 0.000 2.540 115 V HA 0.468 4.587 4.120 -0.001 0.000 0.302 115 V C -0.314 175.995 176.094 0.357 0.000 1.035 115 V CA -0.482 61.977 62.300 0.265 0.000 0.873 115 V CB 1.912 33.852 31.823 0.195 0.000 0.992 115 V HN 0.955 nan 8.190 nan 0.000 0.428 116 C N 5.806 125.321 119.300 0.358 0.000 2.379 116 C HA 0.912 5.372 4.460 -0.001 0.000 0.323 116 C C -0.397 174.856 174.990 0.438 0.000 1.262 116 C CA -0.797 58.432 59.018 0.353 0.000 1.581 116 C CB 0.090 28.058 27.740 0.378 0.000 2.221 116 C HN 0.858 nan 8.230 nan 0.000 0.497 117 F N 0.419 120.464 119.950 0.157 0.000 2.668 117 F HA 0.630 5.156 4.527 -0.001 0.000 0.309 117 F C -1.152 174.608 175.800 -0.067 0.000 1.117 117 F CA -0.983 57.088 58.000 0.118 0.000 0.951 117 F CB 1.088 40.151 39.000 0.106 0.000 1.323 117 F HN 0.325 nan 8.300 nan 0.000 0.451 118 D N 3.773 124.291 120.400 0.197 0.000 2.464 118 D HA 0.336 4.975 4.640 -0.001 0.000 0.243 118 D C -1.747 174.691 176.300 0.231 0.000 1.104 118 D CA -2.468 51.548 54.000 0.027 0.000 0.883 118 D CB 1.876 42.743 40.800 0.111 0.000 1.050 118 D HN 0.308 nan 8.370 nan 0.000 0.524 119 P HA -0.146 nan 4.420 nan 0.000 0.216 119 P C 0.294 177.716 177.300 0.203 0.000 1.157 119 P CA 0.666 63.947 63.100 0.302 0.000 0.880 119 P CB 0.790 32.647 31.700 0.263 0.000 0.791 120 L N -0.905 120.404 121.223 0.143 0.000 2.562 120 L HA 0.483 4.822 4.340 -0.001 0.000 0.266 120 L C -1.605 175.320 176.870 0.091 0.000 0.949 120 L CA -0.781 54.144 54.840 0.140 0.000 0.879 120 L CB 2.160 44.284 42.059 0.109 0.000 1.278 120 L HN -0.288 nan 8.230 nan 0.000 0.404 121 D N 2.924 123.377 120.400 0.089 0.000 2.256 121 D HA 0.655 5.295 4.640 -0.001 0.000 0.246 121 D C 0.847 177.166 176.300 0.032 0.000 1.042 121 D CA 0.699 54.727 54.000 0.047 0.000 0.841 121 D CB 1.703 42.520 40.800 0.027 0.000 1.223 121 D HN 0.933 nan 8.370 nan 0.000 0.470 122 G N 1.987 110.797 108.800 0.017 0.000 2.143 122 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.249 122 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.249 122 G C 1.240 176.155 174.900 0.025 0.000 0.981 122 G CA 0.594 45.700 45.100 0.009 0.000 0.665 122 G HN 0.484 nan 8.290 nan 0.000 0.528 123 S N 0.917 116.637 115.700 0.034 0.000 2.359 123 S HA -0.209 4.260 4.470 -0.001 0.000 0.223 123 S C 2.715 177.332 174.600 0.028 0.000 1.039 123 S CA 2.528 60.749 58.200 0.035 0.000 1.042 123 S CB -0.556 62.663 63.200 0.033 0.000 0.915 123 S HN 1.628 nan 8.310 nan 0.000 0.439 124 S N 2.438 118.154 115.700 0.027 0.000 2.402 124 S HA -0.152 4.317 4.470 -0.001 0.000 0.233 124 S C 1.112 175.729 174.600 0.029 0.000 1.030 124 S CA 1.527 59.743 58.200 0.028 0.000 1.003 124 S CB -0.614 62.605 63.200 0.032 0.000 0.813 124 S HN 0.493 nan 8.310 nan 0.000 0.477 125 N N 0.695 119.411 118.700 0.027 0.000 2.313 125 N HA 0.379 5.118 4.740 -0.001 0.000 0.207 125 N C 0.786 176.309 175.510 0.021 0.000 1.141 125 N CA 0.030 53.095 53.050 0.023 0.000 0.830 125 N CB -0.072 38.424 38.487 0.016 0.000 1.008 125 N HN 0.507 nan 8.380 nan 0.000 0.481 126 I N -0.266 120.319 120.570 0.025 0.000 3.564 126 I HA -0.077 4.092 4.170 -0.001 0.000 0.294 126 I C 0.288 176.419 176.117 0.023 0.000 1.289 126 I CA 0.652 61.967 61.300 0.025 0.000 1.325 126 I CB 0.235 38.252 38.000 0.028 0.000 1.039 126 I HN 0.041 nan 8.210 nan 0.000 0.474 127 D N 0.123 120.537 120.400 0.023 0.000 2.224 127 D HA -0.147 4.493 4.640 -0.001 0.000 0.205 127 D C 1.855 178.167 176.300 0.019 0.000 0.965 127 D CA 1.125 55.139 54.000 0.024 0.000 0.852 127 D CB -0.058 40.757 40.800 0.026 0.000 0.947 127 D HN 0.551 nan 8.370 nan 0.000 0.494 128 C N -0.199 119.112 119.300 0.018 0.000 2.525 128 C HA 0.466 4.925 4.460 -0.001 0.000 0.313 128 C C 0.849 175.846 174.990 0.012 0.000 1.311 128 C CA -0.874 58.152 59.018 0.015 0.000 1.725 128 C CB -1.653 26.096 27.740 0.015 0.000 1.926 128 C HN 0.320 nan 8.230 nan 0.000 0.595 129 L N -0.435 120.796 121.223 0.014 0.000 3.742 129 L HA -0.158 4.181 4.340 -0.001 0.000 0.431 129 L C 0.451 177.331 176.870 0.017 0.000 1.220 129 L CA 0.241 55.090 54.840 0.015 0.000 0.863 129 L CB -1.943 40.121 42.059 0.010 0.000 1.751 129 L HN 0.544 nan 8.230 nan 0.000 0.922 130 V N 0.344 120.268 119.914 0.016 0.000 2.732 130 V HA 0.354 4.473 4.120 -0.001 0.000 0.297 130 V C 1.201 177.307 176.094 0.020 0.000 1.060 130 V CA 0.201 62.507 62.300 0.009 0.000 1.038 130 V CB 1.907 33.728 31.823 -0.004 0.000 1.003 130 V HN 0.395 nan 8.190 nan 0.000 0.481 131 S N 5.186 120.894 115.700 0.014 0.000 2.563 131 S HA 0.270 4.740 4.470 -0.001 0.000 0.294 131 S C -0.125 174.492 174.600 0.027 0.000 1.279 131 S CA 0.166 58.381 58.200 0.026 0.000 1.069 131 S CB 0.473 63.672 63.200 -0.001 0.000 0.828 131 S HN 1.138 nan 8.310 nan 0.000 0.497 132 V N 0.223 120.190 119.914 0.088 0.000 3.181 132 V HA 1.112 5.232 4.120 -0.001 0.000 0.314 132 V C 0.307 176.458 176.094 0.096 0.000 1.173 132 V CA -0.428 61.935 62.300 0.107 0.000 1.052 132 V CB 1.618 33.543 31.823 0.170 0.000 1.123 132 V HN 1.039 nan 8.190 nan 0.000 0.454 133 G N -0.814 108.038 108.800 0.088 0.000 2.576 133 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 133 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 133 G C -1.256 173.679 174.900 0.059 0.000 1.442 133 G CA -0.294 44.747 45.100 -0.100 0.000 0.792 133 G HN 0.890 nan 8.290 nan 0.000 0.491 134 T N 0.863 115.432 114.554 0.024 0.000 2.807 134 T HA 0.642 4.992 4.350 -0.001 0.000 0.279 134 T C -0.044 174.774 174.700 0.198 0.000 0.993 134 T CA -0.121 62.088 62.100 0.182 0.000 0.970 134 T CB 1.018 70.041 68.868 0.259 0.000 0.950 134 T HN 0.422 nan 8.240 nan 0.000 0.441 135 I N 3.879 124.581 120.570 0.219 0.000 2.648 135 I HA 0.760 4.929 4.170 -0.001 0.000 0.304 135 I C -0.848 175.451 176.117 0.303 0.000 1.009 135 I CA -1.189 60.215 61.300 0.173 0.000 1.114 135 I CB 1.698 39.765 38.000 0.112 0.000 1.293 135 I HN 0.666 nan 8.210 nan 0.000 0.449 136 F N 1.900 121.928 119.950 0.129 0.000 2.665 136 F HA 0.854 5.380 4.527 -0.001 0.000 0.308 136 F C -0.766 175.041 175.800 0.013 0.000 1.112 136 F CA -0.859 57.207 58.000 0.110 0.000 0.972 136 F CB 1.266 40.294 39.000 0.045 0.000 1.295 136 F HN 0.440 nan 8.300 nan 0.000 0.440 137 G N 2.462 111.387 108.800 0.209 0.000 2.662 137 G HA2 0.693 4.652 3.960 -0.001 0.000 0.302 137 G HA3 0.693 4.652 3.960 -0.001 0.000 0.302 137 G C -1.960 172.862 174.900 -0.129 0.000 1.389 137 G CA -0.983 44.057 45.100 -0.100 0.000 0.998 137 G HN 0.810 nan 8.290 nan 0.000 0.502 138 I N 1.721 122.106 120.570 -0.308 0.000 2.410 138 I HA 0.370 4.539 4.170 -0.001 0.000 0.286 138 I C -1.051 174.884 176.117 -0.305 0.000 1.009 138 I CA -0.718 60.461 61.300 -0.203 0.000 1.111 138 I CB 1.600 39.526 38.000 -0.123 0.000 1.262 138 I HN 0.373 nan 8.210 nan 0.000 0.443 139 Y N 4.033 124.406 120.300 0.122 0.000 2.549 139 Y HA 0.609 5.159 4.550 -0.001 0.000 0.339 139 Y C 0.191 176.212 175.900 0.202 0.000 1.053 139 Y CA -0.998 57.174 58.100 0.120 0.000 1.105 139 Y CB 1.343 39.851 38.460 0.081 0.000 1.258 139 Y HN 0.442 nan 8.280 nan 0.000 0.478 140 R N 1.887 122.578 120.500 0.319 0.000 2.312 140 R HA 0.282 4.621 4.340 -0.001 0.000 0.311 140 R C -0.483 175.868 176.300 0.086 0.000 1.004 140 R CA -0.779 55.408 56.100 0.145 0.000 0.902 140 R CB 0.708 31.052 30.300 0.074 0.000 1.073 140 R HN 0.688 nan 8.270 nan 0.000 0.457 141 K N 3.274 123.684 120.400 0.017 0.000 2.489 141 K HA -0.088 4.231 4.320 -0.001 0.000 0.278 141 K C -0.114 176.483 176.600 -0.004 0.000 1.000 141 K CA 0.262 56.557 56.287 0.013 0.000 1.012 141 K CB 0.778 33.273 32.500 -0.008 0.000 0.903 141 K HN 0.472 nan 8.250 nan 0.000 0.485 142 K N 1.469 121.869 120.400 -0.001 0.000 2.167 142 K HA 0.040 4.359 4.320 -0.001 0.000 0.214 142 K C -0.054 176.540 176.600 -0.010 0.000 1.024 142 K CA 0.856 57.139 56.287 -0.006 0.000 0.951 142 K CB -0.244 32.251 32.500 -0.008 0.000 0.907 142 K HN 0.787 nan 8.250 nan 0.000 0.459 143 S N 0.556 116.249 115.700 -0.010 0.000 2.560 143 S HA -0.008 4.461 4.470 -0.001 0.000 0.284 143 S C 0.628 175.222 174.600 -0.010 0.000 1.327 143 S CA 0.119 58.313 58.200 -0.010 0.000 1.055 143 S CB 0.839 64.034 63.200 -0.009 0.000 0.868 143 S HN 0.391 nan 8.310 nan 0.000 0.506 144 T N -0.312 114.237 114.554 -0.009 0.000 3.272 144 T HA 0.131 4.480 4.350 -0.001 0.000 0.250 144 T C 0.161 174.856 174.700 -0.007 0.000 1.082 144 T CA -0.409 61.685 62.100 -0.010 0.000 0.968 144 T CB -0.557 68.305 68.868 -0.010 0.000 1.015 144 T HN 0.614 nan 8.240 nan 0.000 0.563 145 D N 1.934 122.330 120.400 -0.006 0.000 2.325 145 D HA 0.157 4.796 4.640 -0.001 0.000 0.262 145 D C 0.383 176.682 176.300 -0.002 0.000 1.263 145 D CA -0.287 53.710 54.000 -0.004 0.000 1.020 145 D CB 0.438 41.235 40.800 -0.004 0.000 1.117 145 D HN 0.251 nan 8.370 nan 0.000 0.545 146 E N 1.061 121.260 120.200 -0.001 0.000 2.338 146 E HA 0.149 4.498 4.350 -0.001 0.000 0.272 146 E C -2.268 174.335 176.600 0.005 0.000 1.029 146 E CA -1.571 54.831 56.400 0.002 0.000 0.872 146 E CB 0.598 30.299 29.700 0.001 0.000 1.015 146 E HN 0.031 nan 8.360 nan 0.000 0.417 147 P HA -0.036 nan 4.420 nan 0.000 0.261 147 P C -1.062 176.248 177.300 0.017 0.000 1.183 147 P CA 0.220 63.330 63.100 0.017 0.000 0.761 147 P CB 0.569 32.285 31.700 0.027 0.000 0.785 148 S N 0.707 116.417 115.700 0.016 0.000 2.671 148 S HA 0.223 4.692 4.470 -0.001 0.000 0.277 148 S C 1.050 175.660 174.600 0.017 0.000 1.165 148 S CA -0.775 57.432 58.200 0.013 0.000 0.822 148 S CB 1.565 64.767 63.200 0.004 0.000 1.150 148 S HN 0.409 nan 8.310 nan 0.000 0.479 149 E N 0.861 121.072 120.200 0.017 0.000 2.219 149 E HA -0.246 4.103 4.350 -0.001 0.000 0.198 149 E C 1.827 178.428 176.600 0.001 0.000 0.998 149 E CA 1.553 57.964 56.400 0.018 0.000 0.818 149 E CB -0.146 29.571 29.700 0.029 0.000 0.741 149 E HN 0.627 nan 8.360 nan 0.000 0.477 150 K N 0.638 121.035 120.400 -0.004 0.000 2.063 150 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 150 K C 1.377 177.961 176.600 -0.026 0.000 1.048 150 K CA 1.881 58.158 56.287 -0.016 0.000 0.928 150 K CB -0.124 32.369 32.500 -0.012 0.000 0.713 150 K HN 0.156 nan 8.250 nan 0.000 0.442 151 D N 0.211 120.603 120.400 -0.013 0.000 2.311 151 D HA -0.144 4.495 4.640 -0.001 0.000 0.212 151 D C 1.384 177.667 176.300 -0.030 0.000 0.972 151 D CA 1.138 55.130 54.000 -0.014 0.000 0.887 151 D CB 0.145 40.953 40.800 0.013 0.000 0.915 151 D HN 0.431 nan 8.370 nan 0.000 0.497 152 A N 0.156 122.961 122.820 -0.025 0.000 2.238 152 A HA 0.102 4.422 4.320 -0.001 0.000 0.210 152 A C 1.715 179.220 177.584 -0.131 0.000 1.179 152 A CA -0.125 51.892 52.037 -0.034 0.000 0.827 152 A CB -0.102 18.915 19.000 0.028 0.000 0.856 152 A HN 0.144 nan 8.150 nan 0.000 0.488 153 L N 0.866 122.013 121.223 -0.126 0.000 2.862 153 L HA 0.100 4.439 4.340 -0.001 0.000 0.240 153 L C 0.198 176.951 176.870 -0.195 0.000 1.283 153 L CA -0.141 54.617 54.840 -0.137 0.000 1.117 153 L CB -0.532 41.478 42.059 -0.082 0.000 1.444 153 L HN 0.448 nan 8.230 nan 0.000 0.456 154 Q N 1.716 121.299 119.800 -0.362 0.000 2.260 154 Q HA 0.314 4.654 4.340 -0.001 0.000 0.242 154 Q C -2.143 173.638 176.000 -0.366 0.000 0.932 154 Q CA -1.885 53.683 55.803 -0.391 0.000 0.891 154 Q CB 0.999 29.399 28.738 -0.564 0.000 1.222 154 Q HN 0.017 nan 8.270 nan 0.000 0.453 155 P HA 0.009 nan 4.420 nan 0.000 0.278 155 P C 0.252 177.611 177.300 0.099 0.000 1.238 155 P CA -0.068 63.013 63.100 -0.031 0.000 0.794 155 P CB 0.923 32.625 31.700 0.003 0.000 0.955 156 G N 2.613 111.521 108.800 0.181 0.000 2.549 156 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.222 156 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.222 156 G C 1.580 176.658 174.900 0.296 0.000 1.100 156 G CA 0.481 45.760 45.100 0.300 0.000 0.739 156 G HN 0.426 nan 8.290 nan 0.000 0.577 157 R N 0.622 121.249 120.500 0.212 0.000 2.235 157 R HA 0.051 4.390 4.340 -0.001 0.000 0.213 157 R C 1.460 177.892 176.300 0.219 0.000 1.059 157 R CA 0.699 56.916 56.100 0.196 0.000 0.997 157 R CB -0.223 30.149 30.300 0.120 0.000 0.884 157 R HN 0.242 nan 8.270 nan 0.000 0.462 158 N N -0.193 118.657 118.700 0.249 0.000 2.322 158 N HA 0.046 4.785 4.740 -0.001 0.000 0.194 158 N C -0.328 175.392 175.510 0.350 0.000 1.126 158 N CA 0.065 53.273 53.050 0.263 0.000 0.845 158 N CB 0.171 38.769 38.487 0.185 0.000 0.976 158 N HN 0.185 nan 8.380 nan 0.000 0.475 159 L N 0.521 121.887 121.223 0.239 0.000 2.485 159 L HA -0.002 4.337 4.340 -0.001 0.000 0.275 159 L C 1.446 178.239 176.870 -0.128 0.000 1.207 159 L CA -0.135 54.593 54.840 -0.186 0.000 0.855 159 L CB 0.933 42.574 42.059 -0.698 0.000 1.114 159 L HN -0.099 nan 8.230 nan 0.000 0.485 160 V N 1.840 121.655 119.914 -0.166 0.000 3.263 160 V HA 0.341 4.460 4.120 -0.001 0.000 0.248 160 V C 0.506 176.544 176.094 -0.093 0.000 1.145 160 V CA 0.880 63.165 62.300 -0.025 0.000 1.107 160 V CB 0.238 32.104 31.823 0.071 0.000 0.797 160 V HN 0.855 nan 8.190 nan 0.000 0.467 161 A N -0.745 121.907 122.820 -0.281 0.000 2.590 161 A HA 0.879 5.198 4.320 -0.001 0.000 0.296 161 A C -1.034 176.358 177.584 -0.319 0.000 1.050 161 A CA 0.204 52.117 52.037 -0.207 0.000 0.697 161 A CB 1.018 19.994 19.000 -0.039 0.000 1.277 161 A HN 0.895 nan 8.150 nan 0.000 0.411 162 A N -0.234 122.429 122.820 -0.261 0.000 2.599 162 A HA 1.113 5.433 4.320 -0.001 0.000 0.290 162 A C 0.042 177.322 177.584 -0.508 0.000 1.101 162 A CA 0.087 51.890 52.037 -0.390 0.000 0.674 162 A CB 0.989 19.727 19.000 -0.437 0.000 1.277 162 A HN 2.887 nan 8.150 nan 0.000 0.419 163 G N -1.584 106.570 108.800 -1.077 0.000 2.327 163 G HA2 0.657 4.616 3.960 -0.001 0.000 0.291 163 G HA3 0.657 4.616 3.960 -0.001 0.000 0.291 163 G C -1.461 172.860 174.900 -0.965 0.000 1.290 163 G CA 0.378 44.957 45.100 -0.868 0.000 0.857 163 G HN 2.314 nan 8.290 nan 0.000 0.520 164 Y N -2.629 117.398 120.300 -0.455 0.000 2.656 164 Y HA 0.867 5.416 4.550 -0.001 0.000 0.334 164 Y C -0.366 175.462 175.900 -0.120 0.000 1.179 164 Y CA -1.325 56.638 58.100 -0.228 0.000 1.050 164 Y CB 1.252 39.586 38.460 -0.211 0.000 1.308 164 Y HN 1.542 nan 8.280 nan 0.000 0.456 165 A N 2.199 125.022 122.820 0.006 0.000 2.318 165 A HA 0.692 5.011 4.320 -0.001 0.000 0.317 165 A C -2.029 175.315 177.584 -0.400 0.000 1.159 165 A CA -0.667 51.248 52.037 -0.203 0.000 0.799 165 A CB 1.197 20.105 19.000 -0.154 0.000 1.194 165 A HN 0.867 nan 8.150 nan 0.000 0.479 166 L N 3.023 124.029 121.223 -0.361 0.000 2.287 166 L HA 0.614 4.953 4.340 -0.001 0.000 0.287 166 L C -1.533 175.099 176.870 -0.397 0.000 1.022 166 L CA -0.377 54.242 54.840 -0.368 0.000 0.814 166 L CB 0.488 42.391 42.059 -0.260 0.000 1.217 166 L HN 0.561 nan 8.230 nan 0.000 0.420 167 Y N 5.478 125.791 120.300 0.021 0.000 2.888 167 Y HA 0.607 5.157 4.550 -0.001 0.000 0.341 167 Y C 0.956 176.858 175.900 0.003 0.000 1.241 167 Y CA -0.324 57.786 58.100 0.017 0.000 1.440 167 Y CB 0.229 38.703 38.460 0.022 0.000 1.517 167 Y HN 0.718 nan 8.280 nan 0.000 0.518 168 G N 0.327 109.172 108.800 0.074 0.000 3.271 168 G HA2 0.124 4.083 3.960 -0.001 0.000 0.174 168 G HA3 0.124 4.083 3.960 -0.001 0.000 0.174 168 G C 1.176 176.108 174.900 0.053 0.000 1.385 168 G CA 0.061 45.191 45.100 0.050 0.000 0.979 168 G HN 0.371 nan 8.290 nan 0.000 0.610 169 S N -0.657 115.067 115.700 0.039 0.000 2.419 169 S HA 0.312 4.781 4.470 -0.001 0.000 0.235 169 S C 0.919 175.539 174.600 0.034 0.000 1.019 169 S CA 1.368 59.589 58.200 0.034 0.000 0.982 169 S CB -0.348 62.871 63.200 0.033 0.000 0.789 169 S HN 1.510 nan 8.310 nan 0.000 0.490 170 A N -0.306 122.538 122.820 0.040 0.000 2.593 170 A HA 0.674 4.993 4.320 -0.001 0.000 0.290 170 A C -0.695 176.925 177.584 0.061 0.000 1.126 170 A CA -0.724 51.337 52.037 0.041 0.000 0.695 170 A CB 0.960 19.978 19.000 0.030 0.000 1.290 170 A HN 0.126 nan 8.150 nan 0.000 0.414 171 T N 1.859 116.462 114.554 0.081 0.000 2.743 171 T HA 0.537 4.887 4.350 -0.001 0.000 0.292 171 T C -0.228 174.561 174.700 0.149 0.000 0.972 171 T CA 0.149 62.333 62.100 0.139 0.000 0.967 171 T CB 0.143 69.149 68.868 0.230 0.000 0.926 171 T HN 0.606 nan 8.240 nan 0.000 0.459 172 M N 4.515 124.157 119.600 0.070 0.000 2.598 172 M HA 0.699 5.178 4.480 -0.001 0.000 0.317 172 M C -1.811 174.479 176.300 -0.016 0.000 1.179 172 M CA -1.105 54.238 55.300 0.072 0.000 0.936 172 M CB 1.866 34.428 32.600 -0.062 0.000 1.713 172 M HN 0.534 nan 8.290 nan 0.000 0.460 173 L N 4.569 125.766 121.223 -0.043 0.000 2.372 173 L HA 0.605 4.944 4.340 -0.001 0.000 0.274 173 L C -1.708 175.021 176.870 -0.236 0.000 0.988 173 L CA -0.742 53.938 54.840 -0.267 0.000 0.833 173 L CB 1.771 43.437 42.059 -0.654 0.000 1.236 173 L HN 0.543 nan 8.230 nan 0.000 0.410 174 V N 5.851 125.474 119.914 -0.485 0.000 2.383 174 V HA 0.359 4.478 4.120 -0.001 0.000 0.275 174 V C -0.274 175.608 176.094 -0.352 0.000 1.036 174 V CA -0.464 61.553 62.300 -0.471 0.000 0.889 174 V CB 1.467 32.774 31.823 -0.859 0.000 0.985 174 V HN 0.551 nan 8.190 nan 0.000 0.459 175 L N 5.535 126.697 121.223 -0.103 0.000 2.325 175 L HA 0.894 5.234 4.340 -0.001 0.000 0.281 175 L C 0.025 176.920 176.870 0.042 0.000 1.004 175 L CA -0.222 54.619 54.840 0.001 0.000 0.823 175 L CB 1.379 43.492 42.059 0.089 0.000 1.236 175 L HN 0.687 nan 8.230 nan 0.000 0.415 176 A N 6.672 129.533 122.820 0.068 0.000 2.304 176 A HA 0.877 5.197 4.320 -0.001 0.000 0.314 176 A C -0.642 177.128 177.584 0.310 0.000 1.187 176 A CA -0.535 51.601 52.037 0.165 0.000 0.810 176 A CB 0.777 19.890 19.000 0.189 0.000 1.183 176 A HN 0.803 nan 8.150 nan 0.000 0.487 177 M N 0.530 120.292 119.600 0.271 0.000 2.745 177 M HA 0.283 4.762 4.480 -0.001 0.000 0.290 177 M C 0.535 176.978 176.300 0.237 0.000 1.262 177 M CA -0.763 54.706 55.300 0.281 0.000 0.795 177 M CB 1.403 34.118 32.600 0.192 0.000 1.758 177 M HN 0.770 nan 8.290 nan 0.000 0.461 178 D N 0.780 121.310 120.400 0.217 0.000 2.190 178 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 178 D C 1.615 177.963 176.300 0.080 0.000 0.992 178 D CA 1.624 55.706 54.000 0.137 0.000 0.854 178 D CB 0.080 40.954 40.800 0.123 0.000 0.936 178 D HN 0.725 nan 8.370 nan 0.000 0.462 179 C N -1.173 118.185 119.300 0.096 0.000 2.546 179 C HA 0.642 5.101 4.460 -0.001 0.000 0.275 179 C C 1.295 176.334 174.990 0.081 0.000 1.393 179 C CA -0.013 59.055 59.018 0.084 0.000 1.703 179 C CB -1.302 26.499 27.740 0.100 0.000 1.710 179 C HN 0.456 nan 8.230 nan 0.000 0.581 180 G N -0.431 108.407 108.800 0.062 0.000 2.422 180 G HA2 0.216 4.175 3.960 -0.001 0.000 0.607 180 G HA3 0.216 4.175 3.960 -0.001 0.000 0.607 180 G C -1.167 173.756 174.900 0.039 0.000 1.270 180 G CA -0.275 44.842 45.100 0.029 0.000 0.992 180 G HN 0.770 nan 8.290 nan 0.000 0.499 181 V N 1.853 121.765 119.914 -0.004 0.000 2.459 181 V HA 0.642 4.761 4.120 -0.001 0.000 0.295 181 V C -0.303 175.742 176.094 -0.081 0.000 1.029 181 V CA -1.053 61.234 62.300 -0.022 0.000 0.874 181 V CB 1.661 33.462 31.823 -0.037 0.000 0.985 181 V HN 0.700 nan 8.190 nan 0.000 0.438 182 N N 2.298 120.923 118.700 -0.124 0.000 2.238 182 N HA 0.518 5.257 4.740 -0.001 0.000 0.302 182 N C -1.267 174.017 175.510 -0.376 0.000 1.072 182 N CA -0.356 52.496 53.050 -0.330 0.000 0.792 182 N CB 2.232 40.379 38.487 -0.566 0.000 1.425 182 N HN 0.554 nan 8.380 nan 0.000 0.478 183 C N 1.870 120.873 119.300 -0.495 0.000 2.329 183 C HA 0.610 5.070 4.460 -0.001 0.000 0.329 183 C C -0.490 174.165 174.990 -0.558 0.000 1.275 183 C CA -0.723 58.082 59.018 -0.354 0.000 1.726 183 C CB -1.149 26.486 27.740 -0.175 0.000 2.291 183 C HN 0.542 nan 8.230 nan 0.000 0.514 184 F N 2.821 122.685 119.950 -0.144 0.000 2.493 184 F HA 0.564 5.090 4.527 -0.002 0.000 0.329 184 F C 0.193 176.064 175.800 0.119 0.000 1.126 184 F CA -0.821 57.156 58.000 -0.038 0.000 0.937 184 F CB 1.213 40.165 39.000 -0.081 0.000 1.146 184 F HN 0.397 nan 8.300 nan 0.000 0.442 185 M N 3.954 123.711 119.600 0.262 0.000 2.277 185 M HA 0.462 4.942 4.480 -0.001 0.000 0.350 185 M C -1.241 175.188 176.300 0.215 0.000 1.180 185 M CA -0.795 54.625 55.300 0.201 0.000 1.103 185 M CB 1.058 33.707 32.600 0.082 0.000 1.577 185 M HN 0.544 nan 8.290 nan 0.000 0.459 186 L N 5.193 126.462 121.223 0.077 0.000 2.283 186 L HA 0.342 4.681 4.340 -0.001 0.000 0.287 186 L C -0.748 176.017 176.870 -0.175 0.000 1.073 186 L CA 0.218 54.881 54.840 -0.295 0.000 0.822 186 L CB 0.225 41.981 42.059 -0.506 0.000 1.186 186 L HN 0.628 nan 8.230 nan 0.000 0.436 187 D N 7.535 127.840 120.400 -0.159 0.000 2.365 187 D HA 0.181 4.820 4.640 -0.001 0.000 0.237 187 D C -1.791 174.433 176.300 -0.126 0.000 1.190 187 D CA -1.783 52.160 54.000 -0.095 0.000 0.867 187 D CB 1.679 42.447 40.800 -0.055 0.000 1.050 187 D HN 0.430 nan 8.370 nan 0.000 0.491 188 P HA -0.062 nan 4.420 nan 0.000 0.223 188 P C 0.981 178.238 177.300 -0.072 0.000 1.151 188 P CA 0.411 63.453 63.100 -0.097 0.000 0.787 188 P CB 0.327 31.984 31.700 -0.071 0.000 0.788 189 A N 0.690 123.476 122.820 -0.056 0.000 2.014 189 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 189 A C 2.004 179.562 177.584 -0.042 0.000 1.163 189 A CA 1.314 53.325 52.037 -0.042 0.000 0.652 189 A CB -1.071 17.911 19.000 -0.031 0.000 0.808 189 A HN 0.415 nan 8.150 nan 0.000 0.449 190 I N -6.106 114.433 120.570 -0.052 0.000 4.310 190 I HA 0.491 4.661 4.170 -0.001 0.000 0.328 190 I C 0.866 176.945 176.117 -0.064 0.000 1.406 190 I CA 0.218 61.491 61.300 -0.046 0.000 1.174 190 I CB 0.057 38.038 38.000 -0.032 0.000 1.279 190 I HN 0.234 nan 8.210 nan 0.000 0.471 191 G N 2.245 110.988 108.800 -0.096 0.000 2.393 191 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.299 191 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.299 191 G C -0.310 174.502 174.900 -0.147 0.000 0.990 191 G CA 1.002 46.020 45.100 -0.136 0.000 1.118 191 G HN 0.696 nan 8.290 nan 0.000 0.513 192 E N -1.157 118.949 120.200 -0.158 0.000 2.293 192 E HA 0.708 5.057 4.350 -0.001 0.000 0.270 192 E C -0.775 175.747 176.600 -0.129 0.000 0.879 192 E CA -1.116 55.227 56.400 -0.094 0.000 0.756 192 E CB 0.725 30.414 29.700 -0.018 0.000 1.208 192 E HN 0.042 nan 8.360 nan 0.000 0.428 193 F N 3.570 123.524 119.950 0.006 0.000 2.390 193 F HA 0.374 4.901 4.527 -0.001 0.000 0.361 193 F C -0.166 175.716 175.800 0.136 0.000 1.124 193 F CA -0.490 57.536 58.000 0.043 0.000 1.149 193 F CB 0.416 39.389 39.000 -0.046 0.000 1.160 193 F HN 0.348 nan 8.300 nan 0.000 0.501 194 I N 4.819 125.571 120.570 0.304 0.000 2.342 194 I HA 0.148 4.317 4.170 -0.001 0.000 0.291 194 I C -0.376 175.864 176.117 0.204 0.000 1.010 194 I CA -0.711 60.727 61.300 0.230 0.000 1.308 194 I CB 1.096 39.159 38.000 0.104 0.000 1.400 194 I HN 0.271 nan 8.210 nan 0.000 0.488 195 L N 8.805 130.109 121.223 0.135 0.000 2.565 195 L HA 0.122 4.462 4.340 -0.001 0.000 0.275 195 L C 0.830 177.565 176.870 -0.226 0.000 1.137 195 L CA 0.575 55.228 54.840 -0.312 0.000 0.915 195 L CB 0.350 42.202 42.059 -0.344 0.000 1.232 195 L HN 0.569 nan 8.230 nan 0.000 0.473 196 V N 0.017 119.780 119.914 -0.252 0.000 3.528 196 V HA 0.486 4.605 4.120 -0.001 0.000 0.294 196 V C -0.155 175.839 176.094 -0.167 0.000 1.404 196 V CA 0.047 62.257 62.300 -0.150 0.000 1.065 196 V CB 0.057 31.833 31.823 -0.079 0.000 0.904 196 V HN 0.755 nan 8.190 nan 0.000 0.435 197 D N 1.063 121.313 120.400 -0.251 0.000 2.328 197 D HA 0.327 4.967 4.640 -0.001 0.000 0.243 197 D C -0.613 175.530 176.300 -0.261 0.000 1.324 197 D CA -0.139 53.737 54.000 -0.207 0.000 0.966 197 D CB 1.501 42.197 40.800 -0.172 0.000 1.324 197 D HN 0.266 nan 8.370 nan 0.000 0.549 198 K N 1.310 121.584 120.400 -0.209 0.000 2.326 198 K HA 0.146 4.465 4.320 -0.001 0.000 0.275 198 K C -0.111 176.413 176.600 -0.127 0.000 1.018 198 K CA -0.323 55.850 56.287 -0.189 0.000 0.962 198 K CB 0.589 33.021 32.500 -0.112 0.000 0.953 198 K HN 0.365 nan 8.250 nan 0.000 0.475 199 D N 2.158 122.496 120.400 -0.103 0.000 2.982 199 D HA -0.177 4.462 4.640 -0.001 0.000 0.207 199 D C -0.836 175.425 176.300 -0.065 0.000 1.258 199 D CA 0.313 54.279 54.000 -0.057 0.000 0.758 199 D CB -0.366 40.425 40.800 -0.015 0.000 0.886 199 D HN 0.178 nan 8.370 nan 0.000 0.389 200 V N 3.005 122.868 119.914 -0.085 0.000 2.843 200 V HA 0.209 4.328 4.120 -0.001 0.000 0.305 200 V C 0.895 176.954 176.094 -0.059 0.000 1.065 200 V CA 0.357 62.609 62.300 -0.080 0.000 1.116 200 V CB 1.439 33.206 31.823 -0.093 0.000 0.968 200 V HN 0.299 nan 8.190 nan 0.000 0.487 201 K N 3.784 124.150 120.400 -0.056 0.000 2.513 201 K HA 0.509 4.828 4.320 -0.001 0.000 0.251 201 K C -0.714 175.859 176.600 -0.044 0.000 0.939 201 K CA -0.572 55.688 56.287 -0.044 0.000 0.793 201 K CB 2.780 35.260 32.500 -0.034 0.000 1.241 201 K HN 0.624 nan 8.250 nan 0.000 0.431 202 I N 1.790 122.338 120.570 -0.038 0.000 2.662 202 I HA 0.125 4.294 4.170 -0.001 0.000 0.291 202 I C 0.192 176.299 176.117 -0.018 0.000 1.046 202 I CA -0.346 60.934 61.300 -0.033 0.000 1.361 202 I CB 0.712 38.697 38.000 -0.025 0.000 1.429 202 I HN 0.375 nan 8.210 nan 0.000 0.558 203 K N 5.722 126.115 120.400 -0.012 0.000 2.469 203 K HA -0.056 4.263 4.320 -0.001 0.000 0.274 203 K C 0.839 177.446 176.600 0.013 0.000 0.983 203 K CA 0.108 56.396 56.287 0.001 0.000 0.974 203 K CB 0.632 33.136 32.500 0.006 0.000 0.913 203 K HN 0.524 nan 8.250 nan 0.000 0.493 204 K N 2.324 122.735 120.400 0.018 0.000 2.026 204 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 204 K C 0.228 176.856 176.600 0.048 0.000 1.048 204 K CA 1.565 57.869 56.287 0.029 0.000 0.929 204 K CB 0.207 32.724 32.500 0.028 0.000 0.713 204 K HN 0.387 nan 8.250 nan 0.000 0.439 205 K N -0.505 119.925 120.400 0.050 0.000 2.422 205 K HA 0.349 4.669 4.320 -0.001 0.000 0.251 205 K C -0.920 175.702 176.600 0.037 0.000 0.933 205 K CA -0.727 55.605 56.287 0.076 0.000 0.798 205 K CB 2.074 34.633 32.500 0.098 0.000 1.238 205 K HN 0.223 nan 8.250 nan 0.000 0.428 206 G N 1.463 110.277 108.800 0.022 0.000 2.820 206 G HA2 0.381 4.340 3.960 -0.001 0.000 0.291 206 G HA3 0.381 4.340 3.960 -0.001 0.000 0.291 206 G C -0.722 173.947 174.900 -0.384 0.000 1.323 206 G CA -0.570 44.474 45.100 -0.093 0.000 1.055 206 G HN 0.589 nan 8.290 nan 0.000 0.520 207 K N -0.320 119.779 120.400 -0.500 0.000 2.792 207 K HA 0.393 4.713 4.320 -0.001 0.000 0.207 207 K C -0.688 175.498 176.600 -0.690 0.000 1.103 207 K CA 0.085 55.838 56.287 -0.889 0.000 1.048 207 K CB 0.585 32.842 32.500 -0.406 0.000 0.777 207 K HN 0.251 nan 8.250 nan 0.000 0.468 208 I N 1.410 121.706 120.570 -0.458 0.000 2.644 208 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 208 I C -1.324 174.895 176.117 0.171 0.000 1.180 208 I CA -1.311 59.935 61.300 -0.090 0.000 1.040 208 I CB 1.875 39.827 38.000 -0.079 0.000 1.255 208 I HN 0.054 nan 8.210 nan 0.000 0.422 209 Y N 3.681 124.089 120.300 0.180 0.000 2.364 209 Y HA 0.750 5.300 4.550 -0.001 0.000 0.340 209 Y C -0.545 175.442 175.900 0.145 0.000 0.975 209 Y CA -1.168 57.051 58.100 0.199 0.000 1.089 209 Y CB 1.732 40.306 38.460 0.189 0.000 1.192 209 Y HN 0.398 nan 8.280 nan 0.000 0.454 210 S N 6.729 122.522 115.700 0.155 0.000 2.552 210 S HA 0.857 5.326 4.470 -0.001 0.000 0.314 210 S C -1.130 173.550 174.600 0.134 0.000 1.099 210 S CA -0.530 57.780 58.200 0.184 0.000 1.070 210 S CB 0.004 63.455 63.200 0.419 0.000 0.998 210 S HN 1.086 nan 8.310 nan 0.000 0.474 211 L N 2.497 123.666 121.223 -0.090 0.000 3.020 211 L HA 0.659 4.998 4.340 -0.001 0.000 0.273 211 L C -1.496 174.698 176.870 -1.127 0.000 1.018 211 L CA -1.138 53.371 54.840 -0.551 0.000 0.950 211 L CB 1.465 43.327 42.059 -0.328 0.000 1.510 211 L HN 0.481 nan 8.230 nan 0.000 0.404 212 N N 1.116 119.026 118.700 -1.317 0.000 2.439 212 N HA 0.199 4.938 4.740 -0.001 0.000 0.243 212 N C -0.029 175.222 175.510 -0.433 0.000 1.088 212 N CA 0.017 52.452 53.050 -1.026 0.000 0.940 212 N CB 0.725 38.647 38.487 -0.941 0.000 1.180 212 N HN 0.798 nan 8.380 nan 0.000 0.505 213 E N 1.375 121.449 120.200 -0.210 0.000 2.485 213 E HA 0.026 4.375 4.350 -0.001 0.000 0.194 213 E C 1.252 177.789 176.600 -0.106 0.000 1.098 213 E CA -0.070 56.333 56.400 0.004 0.000 0.878 213 E CB 0.232 29.989 29.700 0.095 0.000 0.939 213 E HN 0.696 nan 8.360 nan 0.000 0.503 214 G N 0.159 108.830 108.800 -0.215 0.000 2.511 214 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 214 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 214 G C 0.839 175.765 174.900 0.043 0.000 1.133 214 G CA -0.042 45.005 45.100 -0.088 0.000 0.792 214 G HN 0.354 nan 8.290 nan 0.000 0.539 215 Y N 0.768 120.855 120.300 -0.355 0.000 2.718 215 Y HA 0.384 4.933 4.550 -0.001 0.000 0.322 215 Y C 2.294 177.512 175.900 -1.137 0.000 1.122 215 Y CA -0.556 57.223 58.100 -0.534 0.000 1.348 215 Y CB 0.395 38.596 38.460 -0.432 0.000 1.174 215 Y HN 0.241 nan 8.280 nan 0.000 0.523 216 A N 0.756 123.160 122.820 -0.694 0.000 1.969 216 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 216 A C 2.223 179.570 177.584 -0.396 0.000 1.169 216 A CA 1.275 52.902 52.037 -0.682 0.000 0.635 216 A CB -0.235 18.696 19.000 -0.114 0.000 0.810 216 A HN 0.453 nan 8.150 nan 0.000 0.445 217 K N -0.374 119.868 120.400 -0.262 0.000 2.147 217 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 217 K C 0.335 176.857 176.600 -0.130 0.000 1.049 217 K CA 1.632 57.837 56.287 -0.137 0.000 0.936 217 K CB -0.033 32.408 32.500 -0.098 0.000 0.722 217 K HN 0.409 nan 8.250 nan 0.000 0.446 218 D N -0.349 119.925 120.400 -0.211 0.000 2.369 218 D HA 0.010 4.649 4.640 -0.001 0.000 0.211 218 D C -0.328 175.983 176.300 0.020 0.000 1.077 218 D CA -0.009 53.928 54.000 -0.105 0.000 0.842 218 D CB 0.108 40.834 40.800 -0.125 0.000 0.947 218 D HN -0.006 nan 8.370 nan 0.000 0.509 219 F N 2.892 122.859 119.950 0.028 0.000 2.578 219 F HA 0.050 4.576 4.527 -0.001 0.000 0.376 219 F C 1.289 177.102 175.800 0.022 0.000 1.085 219 F CA -1.408 56.607 58.000 0.026 0.000 1.260 219 F CB -0.089 38.925 39.000 0.022 0.000 1.095 219 F HN -0.086 nan 8.300 nan 0.000 0.573 220 D N 5.033 125.574 120.400 0.234 0.000 2.368 220 D HA 0.075 4.714 4.640 -0.001 0.000 0.240 220 D C -1.703 174.639 176.300 0.071 0.000 1.169 220 D CA -1.194 52.878 54.000 0.120 0.000 0.906 220 D CB 0.261 41.117 40.800 0.093 0.000 1.187 220 D HN 0.234 nan 8.370 nan 0.000 0.435 221 P HA -0.353 nan 4.420 nan 0.000 0.217 221 P C 1.288 178.417 177.300 -0.285 0.000 1.158 221 P CA 2.364 65.469 63.100 0.008 0.000 0.887 221 P CB -0.197 31.628 31.700 0.208 0.000 0.792 222 A N -0.157 122.333 122.820 -0.550 0.000 1.873 222 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 222 A C 2.599 179.988 177.584 -0.325 0.000 1.193 222 A CA 2.653 54.247 52.037 -0.738 0.000 0.629 222 A CB -1.722 16.962 19.000 -0.527 0.000 0.826 222 A HN 0.119 nan 8.150 nan 0.000 0.447 223 V N -0.118 119.726 119.914 -0.117 0.000 2.295 223 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 223 V C 2.776 178.788 176.094 -0.137 0.000 1.049 223 V CA 2.500 64.762 62.300 -0.063 0.000 1.024 223 V CB -1.450 30.231 31.823 -0.236 0.000 0.648 223 V HN 0.671 nan 8.190 nan 0.000 0.447 224 T N -0.642 113.863 114.554 -0.082 0.000 2.720 224 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 224 T C 1.838 176.526 174.700 -0.020 0.000 1.037 224 T CA 1.780 63.885 62.100 0.008 0.000 1.144 224 T CB -0.277 68.661 68.868 0.117 0.000 0.864 224 T HN 0.573 nan 8.240 nan 0.000 0.444 225 E N -0.227 119.948 120.200 -0.041 0.000 2.072 225 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 225 E C 2.030 178.609 176.600 -0.035 0.000 0.985 225 E CA 0.874 57.261 56.400 -0.021 0.000 0.801 225 E CB -0.175 29.523 29.700 -0.003 0.000 0.750 225 E HN 0.596 nan 8.360 nan 0.000 0.452 226 Y N 1.491 121.697 120.300 -0.156 0.000 2.114 226 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 226 Y C 2.097 177.879 175.900 -0.197 0.000 1.143 226 Y CA 1.515 59.532 58.100 -0.138 0.000 1.135 226 Y CB -0.297 38.145 38.460 -0.031 0.000 0.980 226 Y HN 0.049 nan 8.280 nan 0.000 0.499 227 I N 0.468 120.854 120.570 -0.307 0.000 2.264 227 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 227 I C 2.307 178.142 176.117 -0.471 0.000 1.111 227 I CA 1.377 62.366 61.300 -0.518 0.000 1.382 227 I CB -1.540 36.263 38.000 -0.328 0.000 1.060 227 I HN 0.376 nan 8.210 nan 0.000 0.418 228 Q N 0.876 120.538 119.800 -0.230 0.000 2.096 228 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 228 Q C 2.324 178.259 176.000 -0.109 0.000 0.982 228 Q CA 1.377 57.143 55.803 -0.061 0.000 0.850 228 Q CB -0.280 28.479 28.738 0.036 0.000 0.901 228 Q HN 0.566 nan 8.270 nan 0.000 0.422 229 R N 0.230 120.585 120.500 -0.242 0.000 2.280 229 R HA -0.048 4.291 4.340 -0.001 0.000 0.207 229 R C 1.809 177.853 176.300 -0.426 0.000 1.043 229 R CA 0.563 56.506 56.100 -0.261 0.000 1.006 229 R CB 0.128 30.275 30.300 -0.255 0.000 0.885 229 R HN 0.021 nan 8.270 nan 0.000 0.467 230 K N 0.988 121.014 120.400 -0.622 0.000 2.168 230 K HA 0.051 4.371 4.320 -0.001 0.000 0.201 230 K C 1.732 178.052 176.600 -0.467 0.000 1.049 230 K CA 1.009 56.862 56.287 -0.722 0.000 0.974 230 K CB 0.008 31.909 32.500 -0.999 0.000 0.792 230 K HN 0.057 nan 8.250 nan 0.000 0.463 231 K N -0.020 120.064 120.400 -0.527 0.000 2.097 231 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 231 K C 0.031 176.173 176.600 -0.763 0.000 1.050 231 K CA 0.947 56.849 56.287 -0.643 0.000 0.938 231 K CB 0.014 31.967 32.500 -0.913 0.000 0.718 231 K HN -0.002 nan 8.250 nan 0.000 0.442 232 F N 1.645 121.520 119.950 -0.125 0.000 2.550 232 F HA 0.247 4.773 4.527 -0.001 0.000 0.348 232 F C -2.367 173.367 175.800 -0.110 0.000 1.219 232 F CA -3.172 54.775 58.000 -0.089 0.000 1.203 232 F CB 0.641 39.597 39.000 -0.073 0.000 1.436 232 F HN -0.173 nan 8.300 nan 0.000 0.541 233 P HA -0.022 nan 4.420 nan 0.000 0.261 233 P C -1.966 175.337 177.300 0.005 0.000 1.183 233 P CA -0.752 62.321 63.100 -0.045 0.000 0.761 233 P CB 1.221 32.894 31.700 -0.044 0.000 0.785 234 P HA -0.163 nan 4.420 nan 0.000 0.217 234 P C 0.784 178.085 177.300 0.000 0.000 1.150 234 P CA 1.496 64.594 63.100 -0.004 0.000 0.832 234 P CB -0.080 31.611 31.700 -0.015 0.000 0.787 235 D N -0.726 119.673 120.400 -0.001 0.000 2.395 235 D HA -0.082 4.558 4.640 -0.001 0.000 0.250 235 D C 0.152 176.460 176.300 0.013 0.000 1.203 235 D CA -0.320 53.684 54.000 0.006 0.000 0.872 235 D CB -1.472 39.333 40.800 0.009 0.000 0.941 235 D HN -0.018 nan 8.370 nan 0.000 0.504 236 N N 0.739 119.449 118.700 0.016 0.000 2.702 236 N HA -0.192 4.547 4.740 -0.001 0.000 0.255 236 N C -0.075 175.450 175.510 0.027 0.000 0.983 236 N CA 0.985 54.050 53.050 0.025 0.000 0.768 236 N CB -0.780 37.719 38.487 0.021 0.000 0.918 236 N HN 0.624 nan 8.380 nan 0.000 0.540 237 S N -1.078 114.638 115.700 0.027 0.000 2.590 237 S HA 0.764 5.234 4.470 -0.001 0.000 0.282 237 S C 0.430 175.055 174.600 0.042 0.000 1.136 237 S CA -0.260 57.961 58.200 0.035 0.000 1.030 237 S CB 1.296 64.522 63.200 0.043 0.000 1.195 237 S HN 0.380 nan 8.310 nan 0.000 0.506 238 A N 1.403 124.257 122.820 0.057 0.000 2.354 238 A HA 0.694 5.013 4.320 -0.001 0.000 0.269 238 A C -2.506 175.134 177.584 0.092 0.000 1.109 238 A CA -1.572 50.502 52.037 0.061 0.000 0.800 238 A CB -0.818 18.215 19.000 0.056 0.000 1.045 238 A HN 0.633 nan 8.150 nan 0.000 0.489 239 P HA 0.269 nan 4.420 nan 0.000 0.274 239 P C -0.753 176.692 177.300 0.241 0.000 1.256 239 P CA -0.077 63.069 63.100 0.077 0.000 0.795 239 P CB 0.236 31.929 31.700 -0.012 0.000 1.038 240 Y N -0.386 119.920 120.300 0.010 0.000 2.326 240 Y HA 0.509 5.058 4.550 -0.001 0.000 0.324 240 Y C 1.367 177.333 175.900 0.111 0.000 1.291 240 Y CA -0.611 57.542 58.100 0.089 0.000 1.348 240 Y CB 0.079 38.656 38.460 0.194 0.000 1.294 240 Y HN 0.335 nan 8.280 nan 0.000 0.525 241 G N 0.140 109.019 108.800 0.132 0.000 2.389 241 G HA2 0.574 4.533 3.960 -0.001 0.000 0.317 241 G HA3 0.574 4.533 3.960 -0.001 0.000 0.317 241 G C -1.179 173.625 174.900 -0.159 0.000 1.137 241 G CA -0.526 44.576 45.100 0.002 0.000 0.870 241 G HN 0.767 nan 8.290 nan 0.000 0.496 242 A N 2.016 124.682 122.820 -0.258 0.000 2.306 242 A HA 0.897 5.216 4.320 -0.001 0.000 0.314 242 A C 0.120 177.541 177.584 -0.270 0.000 1.164 242 A CA -0.619 51.083 52.037 -0.558 0.000 0.822 242 A CB 0.873 19.626 19.000 -0.412 0.000 1.130 242 A HN 0.568 nan 8.150 nan 0.000 0.496 243 R N 0.578 120.940 120.500 -0.229 0.000 2.522 243 R HA 0.316 4.655 4.340 -0.001 0.000 0.273 243 R C -2.434 173.934 176.300 0.112 0.000 1.133 243 R CA -0.414 55.661 56.100 -0.042 0.000 0.969 243 R CB 1.556 31.838 30.300 -0.030 0.000 1.235 243 R HN 0.805 nan 8.270 nan 0.000 0.433 244 Y N 2.030 122.316 120.300 -0.023 0.000 2.274 244 Y HA 0.180 4.730 4.550 -0.001 0.000 0.323 244 Y C 0.009 175.932 175.900 0.039 0.000 1.171 244 Y CA -0.436 57.687 58.100 0.039 0.000 1.163 244 Y CB 1.230 39.708 38.460 0.029 0.000 1.183 244 Y HN 0.315 nan 8.280 nan 0.000 0.424 245 V N 4.246 124.006 119.914 -0.256 0.000 2.788 245 V HA 0.119 4.239 4.120 -0.001 0.000 0.251 245 V C 1.713 177.592 176.094 -0.359 0.000 1.068 245 V CA 1.987 64.153 62.300 -0.224 0.000 1.090 245 V CB -0.277 31.459 31.823 -0.147 0.000 0.710 245 V HN 1.248 nan 8.190 nan 0.000 0.467 246 G N -0.091 108.251 108.800 -0.764 0.000 2.284 246 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.230 246 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.230 246 G C 0.681 175.422 174.900 -0.265 0.000 1.021 246 G CA 0.359 45.112 45.100 -0.579 0.000 0.619 246 G HN 0.589 nan 8.290 nan 0.000 0.510 247 S N 1.034 116.602 115.700 -0.219 0.000 2.399 247 S HA 0.577 5.046 4.470 -0.001 0.000 0.301 247 S C 1.587 176.069 174.600 -0.197 0.000 1.093 247 S CA 0.615 58.730 58.200 -0.142 0.000 1.077 247 S CB 0.461 63.602 63.200 -0.098 0.000 0.980 247 S HN 0.523 nan 8.310 nan 0.000 0.494 248 M N 5.955 125.446 119.600 -0.182 0.000 2.226 248 M HA -0.163 4.316 4.480 -0.001 0.000 0.257 248 M C 1.476 177.532 176.300 -0.407 0.000 1.070 248 M CA 2.508 57.621 55.300 -0.313 0.000 1.087 248 M CB -0.707 31.764 32.600 -0.214 0.000 1.278 248 M HN 0.599 nan 8.290 nan 0.000 0.426 249 V N 1.097 120.816 119.914 -0.325 0.000 2.277 249 V HA -0.377 3.742 4.120 -0.001 0.000 0.253 249 V C 2.732 178.621 176.094 -0.342 0.000 1.067 249 V CA 2.372 64.425 62.300 -0.412 0.000 1.047 249 V CB -1.802 29.853 31.823 -0.280 0.000 0.649 249 V HN 0.749 nan 8.190 nan 0.000 0.447 250 A N -0.357 122.329 122.820 -0.222 0.000 1.858 250 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 250 A C 2.056 179.555 177.584 -0.141 0.000 1.190 250 A CA 2.029 53.988 52.037 -0.131 0.000 0.617 250 A CB -0.670 18.270 19.000 -0.099 0.000 0.827 250 A HN 0.586 nan 8.150 nan 0.000 0.443 251 D N -0.152 120.101 120.400 -0.244 0.000 2.084 251 D HA -0.119 4.520 4.640 -0.001 0.000 0.194 251 D C 2.139 178.243 176.300 -0.326 0.000 0.990 251 D CA 1.690 55.536 54.000 -0.255 0.000 0.826 251 D CB -0.594 40.002 40.800 -0.340 0.000 0.971 251 D HN 0.199 nan 8.370 nan 0.000 0.453 252 V N 0.906 120.491 119.914 -0.549 0.000 2.392 252 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 252 V C 2.359 178.316 176.094 -0.228 0.000 1.059 252 V CA 1.806 63.842 62.300 -0.442 0.000 1.051 252 V CB -0.644 30.864 31.823 -0.526 0.000 0.658 252 V HN 0.233 nan 8.190 nan 0.000 0.455 253 H N 0.423 119.314 119.070 -0.300 0.000 2.353 253 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 253 H C 2.477 177.750 175.328 -0.092 0.000 1.090 253 H CA 2.113 58.084 56.048 -0.128 0.000 1.327 253 H CB -0.134 29.591 29.762 -0.061 0.000 1.383 253 H HN 0.185 nan 8.280 nan 0.000 0.508 254 R N -0.270 120.169 120.500 -0.103 0.000 2.096 254 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 254 R C 1.725 177.983 176.300 -0.070 0.000 1.127 254 R CA 1.855 57.907 56.100 -0.081 0.000 0.968 254 R CB -0.451 29.887 30.300 0.062 0.000 0.861 254 R HN 0.389 nan 8.270 nan 0.000 0.440 255 T N 1.896 116.419 114.554 -0.052 0.000 2.746 255 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 255 T C 1.698 176.364 174.700 -0.058 0.000 1.039 255 T CA 1.328 63.424 62.100 -0.008 0.000 1.142 255 T CB -0.218 68.663 68.868 0.023 0.000 0.866 255 T HN 0.183 nan 8.240 nan 0.000 0.444 256 L N 1.022 122.167 121.223 -0.129 0.000 2.141 256 L HA 0.032 4.371 4.340 -0.001 0.000 0.209 256 L C 2.241 178.981 176.870 -0.216 0.000 1.094 256 L CA 1.341 56.094 54.840 -0.145 0.000 0.763 256 L CB -0.364 41.618 42.059 -0.129 0.000 0.908 256 L HN 0.072 nan 8.230 nan 0.000 0.437 257 V N -1.552 118.148 119.914 -0.356 0.000 2.331 257 V HA -0.186 3.933 4.120 -0.001 0.000 0.242 257 V C 1.993 177.877 176.094 -0.351 0.000 1.034 257 V CA 1.394 63.428 62.300 -0.444 0.000 1.027 257 V CB -0.751 30.647 31.823 -0.708 0.000 0.667 257 V HN 0.340 nan 8.190 nan 0.000 0.457 258 Y N 0.867 121.101 120.300 -0.110 0.000 2.517 258 Y HA 0.493 5.042 4.550 -0.001 0.000 0.281 258 Y C 1.454 177.309 175.900 -0.075 0.000 1.125 258 Y CA 0.241 58.292 58.100 -0.083 0.000 1.283 258 Y CB -0.462 37.951 38.460 -0.078 0.000 1.042 258 Y HN 0.379 nan 8.280 nan 0.000 0.547 259 G N -0.673 108.160 108.800 0.055 0.000 2.758 259 G HA2 0.355 4.314 3.960 -0.001 0.000 0.686 259 G HA3 0.355 4.314 3.960 -0.001 0.000 0.686 259 G C 0.054 174.977 174.900 0.039 0.000 1.389 259 G CA -0.384 44.734 45.100 0.030 0.000 0.845 259 G HN 1.052 nan 8.290 nan 0.000 0.572 260 G N -0.753 108.077 108.800 0.050 0.000 2.260 260 G HA2 0.508 4.467 3.960 -0.001 0.000 0.250 260 G HA3 0.508 4.467 3.960 -0.001 0.000 0.250 260 G C -0.895 174.097 174.900 0.153 0.000 1.340 260 G CA 0.066 45.216 45.100 0.083 0.000 1.056 260 G HN 2.195 nan 8.290 nan 0.000 0.471 261 I N -0.374 120.326 120.570 0.217 0.000 2.722 261 I HA 0.753 4.922 4.170 -0.001 0.000 0.295 261 I C -1.696 174.572 176.117 0.251 0.000 1.161 261 I CA -1.220 60.209 61.300 0.214 0.000 1.032 261 I CB 1.897 40.046 38.000 0.247 0.000 1.244 261 I HN 0.725 nan 8.210 nan 0.000 0.421 262 F N 8.113 128.093 119.950 0.051 0.000 2.495 262 F HA 0.771 5.297 4.527 -0.001 0.000 0.327 262 F C -1.941 173.865 175.800 0.011 0.000 1.103 262 F CA -0.655 57.384 58.000 0.064 0.000 0.949 262 F CB 1.463 40.496 39.000 0.056 0.000 1.142 262 F HN 0.209 nan 8.300 nan 0.000 0.457 263 L N 6.791 127.515 121.223 -0.832 0.000 2.408 263 L HA 0.420 4.760 4.340 -0.001 0.000 0.268 263 L C -1.574 174.855 176.870 -0.735 0.000 0.986 263 L CA -0.712 53.712 54.840 -0.693 0.000 0.820 263 L CB 1.901 43.693 42.059 -0.445 0.000 1.303 263 L HN 0.626 nan 8.230 nan 0.000 0.411 264 Y N 3.933 123.930 120.300 -0.505 0.000 2.529 264 Y HA 0.386 4.935 4.550 -0.001 0.000 0.319 264 Y C -2.612 173.232 175.900 -0.094 0.000 1.063 264 Y CA -1.765 56.196 58.100 -0.232 0.000 1.178 264 Y CB 0.952 39.346 38.460 -0.111 0.000 1.123 264 Y HN 0.398 nan 8.280 nan 0.000 0.625 265 P HA 0.350 nan 4.420 nan 0.000 0.276 265 P C -0.260 177.107 177.300 0.112 0.000 1.261 265 P CA -0.192 62.918 63.100 0.017 0.000 0.800 265 P CB 1.378 33.062 31.700 -0.026 0.000 1.066 266 A N 1.518 124.414 122.820 0.126 0.000 2.313 266 A HA 0.448 4.767 4.320 -0.001 0.000 0.261 266 A C 0.547 178.216 177.584 0.143 0.000 1.090 266 A CA 0.110 52.228 52.037 0.135 0.000 0.807 266 A CB -0.535 18.536 19.000 0.119 0.000 1.055 266 A HN 0.840 nan 8.150 nan 0.000 0.492 267 N N -0.434 118.334 118.700 0.114 0.000 3.634 267 N HA 0.155 4.894 4.740 -0.001 0.000 0.303 267 N C 0.567 176.105 175.510 0.045 0.000 1.336 267 N CA 0.026 53.133 53.050 0.094 0.000 0.652 267 N CB 0.148 38.683 38.487 0.080 0.000 3.532 267 N HN 0.444 nan 8.380 nan 0.000 0.466 268 K N 0.334 120.734 120.400 -0.000 0.000 2.137 268 K HA 0.166 4.485 4.320 -0.001 0.000 0.202 268 K C 0.758 177.346 176.600 -0.019 0.000 1.052 268 K CA 0.711 56.986 56.287 -0.019 0.000 0.961 268 K CB 0.013 32.479 32.500 -0.057 0.000 0.741 268 K HN 0.325 nan 8.250 nan 0.000 0.452 269 K N 0.472 120.854 120.400 -0.030 0.000 2.592 269 K HA -0.001 4.318 4.320 -0.001 0.000 0.241 269 K C 0.520 177.134 176.600 0.023 0.000 1.108 269 K CA 0.243 56.521 56.287 -0.014 0.000 1.213 269 K CB -0.398 32.090 32.500 -0.021 0.000 1.607 269 K HN -0.095 nan 8.250 nan 0.000 0.509 270 S N 1.752 117.480 115.700 0.047 0.000 2.481 270 S HA 0.137 4.607 4.470 -0.001 0.000 0.276 270 S C -2.176 172.468 174.600 0.072 0.000 1.247 270 S CA -1.473 56.761 58.200 0.057 0.000 1.053 270 S CB 0.596 63.835 63.200 0.066 0.000 0.925 270 S HN 0.100 nan 8.310 nan 0.000 0.491 271 P HA 0.113 nan 4.420 nan 0.000 0.247 271 P C -0.505 176.841 177.300 0.075 0.000 1.225 271 P CA 0.485 63.627 63.100 0.071 0.000 0.768 271 P CB -0.127 31.609 31.700 0.059 0.000 1.020 272 N N -0.914 117.829 118.700 0.072 0.000 2.235 272 N HA 0.342 5.082 4.740 -0.001 0.000 0.231 272 N C 0.649 176.207 175.510 0.080 0.000 1.177 272 N CA 0.199 53.288 53.050 0.065 0.000 0.874 272 N CB 0.519 39.033 38.487 0.046 0.000 1.097 272 N HN -0.019 nan 8.380 nan 0.000 0.518 273 G N 1.322 110.192 108.800 0.117 0.000 2.782 273 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.228 273 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.228 273 G C 0.121 175.127 174.900 0.176 0.000 1.372 273 G CA 0.061 45.270 45.100 0.180 0.000 0.862 273 G HN 0.290 nan 8.290 nan 0.000 0.547 274 K N -1.112 119.419 120.400 0.219 0.000 2.387 274 K HA 0.326 4.645 4.320 -0.001 0.000 0.197 274 K C 1.264 177.831 176.600 -0.055 0.000 1.127 274 K CA -0.191 56.158 56.287 0.105 0.000 0.950 274 K CB -0.007 32.623 32.500 0.217 0.000 1.017 274 K HN 0.500 nan 8.250 nan 0.000 0.519 275 L N 3.409 124.548 121.223 -0.140 0.000 2.461 275 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 275 L C 0.289 177.108 176.870 -0.085 0.000 1.197 275 L CA -0.542 54.216 54.840 -0.137 0.000 0.836 275 L CB 0.306 42.295 42.059 -0.116 0.000 1.105 275 L HN 0.106 nan 8.230 nan 0.000 0.477 276 R N 1.976 122.402 120.500 -0.123 0.000 2.390 276 R HA 0.107 4.446 4.340 -0.001 0.000 0.291 276 R C 0.726 176.860 176.300 -0.278 0.000 1.070 276 R CA -0.501 55.447 56.100 -0.254 0.000 1.014 276 R CB 0.835 30.806 30.300 -0.549 0.000 1.007 276 R HN 0.520 nan 8.270 nan 0.000 0.466 277 L N 3.778 124.869 121.223 -0.221 0.000 2.005 277 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 277 L C 1.961 178.741 176.870 -0.150 0.000 1.072 277 L CA 1.641 56.398 54.840 -0.138 0.000 0.744 277 L CB -0.470 41.542 42.059 -0.077 0.000 0.895 277 L HN 0.642 nan 8.230 nan 0.000 0.433 278 L N -0.875 120.214 121.223 -0.223 0.000 2.013 278 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 278 L C 1.618 178.496 176.870 0.013 0.000 1.073 278 L CA 1.880 56.669 54.840 -0.084 0.000 0.753 278 L CB -0.533 41.494 42.059 -0.053 0.000 0.890 278 L HN 0.593 nan 8.230 nan 0.000 0.432 279 Y N -3.345 117.004 120.300 0.082 0.000 2.696 279 Y HA 0.427 4.977 4.550 -0.001 0.000 0.260 279 Y C 1.075 177.002 175.900 0.045 0.000 1.165 279 Y CA -0.703 57.440 58.100 0.072 0.000 1.189 279 Y CB -0.388 38.105 38.460 0.055 0.000 1.180 279 Y HN 0.081 nan 8.280 nan 0.000 0.538 280 E N -0.858 119.363 120.200 0.036 0.000 3.590 280 E HA 0.075 4.425 4.350 -0.001 0.000 0.223 280 E C 1.210 177.811 176.600 0.002 0.000 1.195 280 E CA 0.730 57.155 56.400 0.042 0.000 1.670 280 E CB -0.186 29.527 29.700 0.021 0.000 1.578 280 E HN 0.341 nan 8.360 nan 0.000 0.763 281 C N 1.464 120.754 119.300 -0.017 0.000 2.489 281 C HA 0.005 4.464 4.460 -0.001 0.000 0.279 281 C C 2.427 177.438 174.990 0.034 0.000 1.266 281 C CA 0.899 59.925 59.018 0.012 0.000 1.707 281 C CB -1.259 26.483 27.740 0.003 0.000 2.059 281 C HN 0.455 nan 8.230 nan 0.000 0.481 282 N N 1.153 119.878 118.700 0.042 0.000 2.043 282 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 282 N C -1.031 174.526 175.510 0.078 0.000 1.037 282 N CA 1.478 54.579 53.050 0.085 0.000 0.851 282 N CB -0.710 37.858 38.487 0.135 0.000 1.027 282 N HN 0.411 nan 8.380 nan 0.000 0.422 283 P HA -0.133 nan 4.420 nan 0.000 0.215 283 P C 1.199 178.529 177.300 0.050 0.000 1.157 283 P CA 1.213 64.301 63.100 -0.019 0.000 0.868 283 P CB 0.099 31.753 31.700 -0.077 0.000 0.788 284 M N -1.080 118.538 119.600 0.030 0.000 2.159 284 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 284 M C 2.119 178.455 176.300 0.059 0.000 1.063 284 M CA 1.805 57.119 55.300 0.024 0.000 1.110 284 M CB -1.971 30.602 32.600 -0.046 0.000 1.374 284 M HN -0.107 nan 8.290 nan 0.000 0.411 285 A N -0.562 122.302 122.820 0.073 0.000 1.877 285 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 285 A C 2.182 179.818 177.584 0.087 0.000 1.186 285 A CA 1.576 53.656 52.037 0.071 0.000 0.620 285 A CB -1.279 17.767 19.000 0.075 0.000 0.822 285 A HN 0.497 nan 8.150 nan 0.000 0.443 286 Y N 0.735 121.037 120.300 0.004 0.000 2.128 286 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 286 Y C 2.364 178.262 175.900 -0.004 0.000 1.154 286 Y CA 2.082 60.183 58.100 0.001 0.000 1.149 286 Y CB -0.325 38.127 38.460 -0.014 0.000 0.976 286 Y HN 0.076 nan 8.280 nan 0.000 0.505 287 V N 0.003 120.018 119.914 0.169 0.000 2.295 287 V HA -0.371 3.748 4.120 -0.001 0.000 0.246 287 V C 2.451 178.543 176.094 -0.003 0.000 1.049 287 V CA 1.994 64.347 62.300 0.087 0.000 1.024 287 V CB -0.719 31.194 31.823 0.150 0.000 0.648 287 V HN 0.416 nan 8.190 nan 0.000 0.447 288 M N -0.182 119.426 119.600 0.012 0.000 2.115 288 M HA -0.222 4.258 4.480 -0.001 0.000 0.258 288 M C 2.259 178.529 176.300 -0.050 0.000 1.071 288 M CA 1.871 57.165 55.300 -0.010 0.000 1.100 288 M CB -1.343 31.260 32.600 0.005 0.000 1.292 288 M HN 0.435 nan 8.290 nan 0.000 0.415 289 E N -0.447 119.709 120.200 -0.075 0.000 2.130 289 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 289 E C 1.916 178.426 176.600 -0.151 0.000 0.998 289 E CA 0.921 57.259 56.400 -0.104 0.000 0.806 289 E CB -0.070 29.562 29.700 -0.112 0.000 0.738 289 E HN 0.324 nan 8.360 nan 0.000 0.459 290 K N -0.098 120.164 120.400 -0.230 0.000 2.365 290 K HA -0.015 4.304 4.320 -0.001 0.000 0.199 290 K C 1.518 178.051 176.600 -0.111 0.000 1.045 290 K CA 0.692 56.848 56.287 -0.218 0.000 0.962 290 K CB 0.180 32.502 32.500 -0.297 0.000 0.759 290 K HN 0.054 nan 8.250 nan 0.000 0.469 291 A N -0.182 122.589 122.820 -0.082 0.000 2.308 291 A HA 0.359 4.678 4.320 -0.001 0.000 0.217 291 A C 1.155 178.713 177.584 -0.044 0.000 1.216 291 A CA 0.715 52.720 52.037 -0.054 0.000 0.864 291 A CB 0.059 19.034 19.000 -0.042 0.000 0.902 291 A HN 0.300 nan 8.150 nan 0.000 0.499 292 G N -1.923 106.849 108.800 -0.047 0.000 2.141 292 G HA2 0.001 3.960 3.960 -0.001 0.000 0.231 292 G HA3 0.001 3.960 3.960 -0.001 0.000 0.231 292 G C 0.668 175.555 174.900 -0.021 0.000 0.984 292 G CA 0.244 45.325 45.100 -0.032 0.000 0.660 292 G HN 1.281 nan 8.290 nan 0.000 0.525 293 G N -1.015 107.771 108.800 -0.023 0.000 2.702 293 G HA2 0.825 4.784 3.960 -0.001 0.000 0.254 293 G HA3 0.825 4.784 3.960 -0.001 0.000 0.254 293 G C -0.167 174.726 174.900 -0.012 0.000 1.380 293 G CA -0.760 44.335 45.100 -0.010 0.000 1.042 293 G HN 0.454 nan 8.290 nan 0.000 0.557 294 M N -0.740 118.857 119.600 -0.004 0.000 2.550 294 M HA 0.613 5.092 4.480 -0.001 0.000 0.292 294 M C -1.018 175.276 176.300 -0.010 0.000 1.221 294 M CA -0.817 54.478 55.300 -0.009 0.000 0.873 294 M CB 2.920 35.517 32.600 -0.006 0.000 1.727 294 M HN 0.610 nan 8.290 nan 0.000 0.459 295 A N 1.480 124.293 122.820 -0.012 0.000 2.569 295 A HA 0.662 4.981 4.320 -0.001 0.000 0.282 295 A C -0.827 176.741 177.584 -0.026 0.000 1.165 295 A CA -0.532 51.498 52.037 -0.013 0.000 0.747 295 A CB 1.337 20.345 19.000 0.013 0.000 1.215 295 A HN 0.730 nan 8.150 nan 0.000 0.431 296 T N 0.225 114.741 114.554 -0.062 0.000 2.950 296 T HA 0.578 4.928 4.350 -0.001 0.000 0.288 296 T C 1.244 175.884 174.700 -0.100 0.000 1.035 296 T CA 0.487 62.541 62.100 -0.075 0.000 1.028 296 T CB 1.316 70.132 68.868 -0.088 0.000 1.109 296 T HN 1.066 nan 8.240 nan 0.000 0.514 297 T N -0.572 113.927 114.554 -0.091 0.000 3.069 297 T HA 0.465 4.815 4.350 -0.001 0.000 0.252 297 T C 1.458 176.075 174.700 -0.139 0.000 1.053 297 T CA 0.853 62.904 62.100 -0.082 0.000 0.964 297 T CB -0.039 68.808 68.868 -0.035 0.000 1.005 297 T HN 1.250 nan 8.240 nan 0.000 0.532 298 G N 1.919 110.571 108.800 -0.246 0.000 2.604 298 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.205 298 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.205 298 G C 0.981 175.465 174.900 -0.692 0.000 1.186 298 G CA 0.211 44.945 45.100 -0.611 0.000 0.753 298 G HN 0.481 nan 8.290 nan 0.000 0.526 299 K N 1.089 121.339 120.400 -0.250 0.000 2.099 299 K HA 0.264 4.583 4.320 -0.001 0.000 0.203 299 K C 1.127 177.708 176.600 -0.033 0.000 1.047 299 K CA 1.317 57.577 56.287 -0.046 0.000 0.963 299 K CB 0.101 32.633 32.500 0.054 0.000 0.759 299 K HN 0.729 nan 8.250 nan 0.000 0.451 300 E N -0.065 120.113 120.200 -0.037 0.000 2.445 300 E HA 0.554 4.903 4.350 -0.001 0.000 0.273 300 E C -1.431 175.155 176.600 -0.023 0.000 0.961 300 E CA -1.141 55.249 56.400 -0.017 0.000 0.807 300 E CB 1.380 31.082 29.700 0.003 0.000 1.362 300 E HN -0.023 nan 8.360 nan 0.000 0.453 301 A N 1.007 123.822 122.820 -0.007 0.000 2.477 301 A HA 0.235 4.554 4.320 -0.001 0.000 0.246 301 A C 1.136 178.725 177.584 0.009 0.000 1.078 301 A CA -0.402 51.634 52.037 -0.002 0.000 0.770 301 A CB 0.432 19.438 19.000 0.009 0.000 1.011 301 A HN 0.486 nan 8.150 nan 0.000 0.494 302 V N 3.243 123.163 119.914 0.010 0.000 2.392 302 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 302 V C 2.189 178.310 176.094 0.046 0.000 1.059 302 V CA 2.140 64.453 62.300 0.023 0.000 1.051 302 V CB -0.874 30.965 31.823 0.027 0.000 0.658 302 V HN 0.818 nan 8.190 nan 0.000 0.455 303 L N -0.365 120.895 121.223 0.062 0.000 2.465 303 L HA -0.068 4.271 4.340 -0.001 0.000 0.224 303 L C 1.878 178.793 176.870 0.076 0.000 1.145 303 L CA 0.883 55.780 54.840 0.095 0.000 0.834 303 L CB -0.516 41.615 42.059 0.121 0.000 0.944 303 L HN 0.379 nan 8.230 nan 0.000 0.451 304 D N -0.486 119.943 120.400 0.048 0.000 2.301 304 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 304 D C 0.968 177.283 176.300 0.025 0.000 0.979 304 D CA 0.298 54.320 54.000 0.036 0.000 0.874 304 D CB 0.425 41.241 40.800 0.028 0.000 0.968 304 D HN -0.007 nan 8.370 nan 0.000 0.510 305 V N 2.206 122.133 119.914 0.022 0.000 2.814 305 V HA -0.104 4.015 4.120 -0.001 0.000 0.307 305 V C 0.811 176.907 176.094 0.004 0.000 1.089 305 V CA 0.508 62.816 62.300 0.012 0.000 1.212 305 V CB 0.787 32.615 31.823 0.010 0.000 0.912 305 V HN 0.046 nan 8.190 nan 0.000 0.497 306 I N 6.079 126.647 120.570 -0.004 0.000 2.354 306 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 306 I C -2.170 173.932 176.117 -0.026 0.000 1.007 306 I CA -1.914 59.374 61.300 -0.018 0.000 1.167 306 I CB 1.916 39.907 38.000 -0.016 0.000 1.320 306 I HN 0.499 nan 8.210 nan 0.000 0.458 307 P HA -0.001 nan 4.420 nan 0.000 0.261 307 P C 0.152 177.428 177.300 -0.040 0.000 1.173 307 P CA 0.489 63.560 63.100 -0.049 0.000 0.760 307 P CB 0.745 32.400 31.700 -0.076 0.000 0.783 308 T N -0.507 114.028 114.554 -0.032 0.000 3.138 308 T HA 0.077 4.426 4.350 -0.001 0.000 0.245 308 T C 0.169 174.853 174.700 -0.026 0.000 0.982 308 T CA 0.521 62.608 62.100 -0.022 0.000 1.134 308 T CB 0.008 68.869 68.868 -0.011 0.000 1.032 308 T HN 0.427 nan 8.240 nan 0.000 0.442 309 D N 0.501 120.882 120.400 -0.031 0.000 2.299 309 D HA 0.346 4.986 4.640 -0.001 0.000 0.243 309 D C 1.207 177.461 176.300 -0.078 0.000 0.982 309 D CA -0.870 53.105 54.000 -0.042 0.000 0.924 309 D CB 1.230 42.020 40.800 -0.016 0.000 1.238 309 D HN 0.250 nan 8.370 nan 0.000 0.484 310 I N -0.085 120.396 120.570 -0.147 0.000 2.500 310 I HA -0.008 4.161 4.170 -0.001 0.000 0.252 310 I C 0.715 176.725 176.117 -0.178 0.000 1.142 310 I CA 0.743 61.928 61.300 -0.191 0.000 1.451 310 I CB -0.187 37.647 38.000 -0.276 0.000 1.093 310 I HN 0.254 nan 8.210 nan 0.000 0.430 311 H N 2.139 121.216 119.070 0.012 0.000 2.538 311 H HA 0.232 4.787 4.556 -0.001 0.000 0.286 311 H C 0.456 175.750 175.328 -0.056 0.000 1.035 311 H CA -0.226 55.824 56.048 0.004 0.000 1.169 311 H CB -0.506 29.284 29.762 0.047 0.000 1.417 311 H HN 0.570 nan 8.280 nan 0.000 0.567 312 Q N 1.742 121.547 119.800 0.007 0.000 2.333 312 Q HA 0.007 4.346 4.340 -0.001 0.000 0.299 312 Q C -0.180 175.796 176.000 -0.039 0.000 1.067 312 Q CA 0.186 55.982 55.803 -0.012 0.000 0.943 312 Q CB 0.761 29.481 28.738 -0.030 0.000 1.233 312 Q HN 0.355 nan 8.270 nan 0.000 0.401 313 R N 1.304 121.797 120.500 -0.013 0.000 2.608 313 R HA 0.832 5.171 4.340 -0.001 0.000 0.255 313 R C -1.049 175.248 176.300 -0.004 0.000 1.086 313 R CA -0.369 55.722 56.100 -0.015 0.000 1.125 313 R CB 1.574 31.883 30.300 0.016 0.000 1.193 313 R HN 0.722 nan 8.270 nan 0.000 0.553 314 A N 1.060 123.884 122.820 0.007 0.000 2.594 314 A HA 0.535 4.855 4.320 -0.001 0.000 0.296 314 A C -2.829 174.784 177.584 0.049 0.000 1.061 314 A CA -1.502 50.547 52.037 0.021 0.000 0.689 314 A CB 1.971 20.972 19.000 0.002 0.000 1.280 314 A HN 0.374 nan 8.150 nan 0.000 0.406 315 P HA 0.573 nan 4.420 nan 0.000 0.284 315 P C -0.990 176.322 177.300 0.020 0.000 1.253 315 P CA -0.336 62.802 63.100 0.062 0.000 0.800 315 P CB 1.470 33.198 31.700 0.047 0.000 0.961 316 V N 4.051 123.974 119.914 0.015 0.000 2.760 316 V HA 0.484 4.603 4.120 -0.001 0.000 0.309 316 V C -0.524 175.486 176.094 -0.139 0.000 1.077 316 V CA -0.409 61.878 62.300 -0.021 0.000 0.910 316 V CB 2.053 33.925 31.823 0.082 0.000 1.008 316 V HN 0.301 nan 8.190 nan 0.000 0.424 317 I N 5.943 126.393 120.570 -0.200 0.000 2.500 317 I HA 0.716 4.885 4.170 -0.001 0.000 0.286 317 I C -0.775 175.239 176.117 -0.171 0.000 1.063 317 I CA -0.104 60.989 61.300 -0.346 0.000 1.062 317 I CB 1.764 39.306 38.000 -0.765 0.000 1.223 317 I HN 0.628 nan 8.210 nan 0.000 0.435 318 L N 3.974 125.171 121.223 -0.044 0.000 2.491 318 L HA 1.176 5.516 4.340 -0.001 0.000 0.254 318 L C 0.111 177.018 176.870 0.061 0.000 1.048 318 L CA -0.386 54.466 54.840 0.021 0.000 0.855 318 L CB 1.486 43.589 42.059 0.072 0.000 1.466 318 L HN 0.789 nan 8.230 nan 0.000 0.409 319 G N -0.813 108.014 108.800 0.045 0.000 2.236 319 G HA2 0.122 4.082 3.960 -0.001 0.000 0.231 319 G HA3 0.122 4.082 3.960 -0.001 0.000 0.231 319 G C -1.036 173.888 174.900 0.040 0.000 1.334 319 G CA -0.359 44.774 45.100 0.055 0.000 1.137 319 G HN 0.840 nan 8.290 nan 0.000 0.482 320 S N 2.821 118.554 115.700 0.054 0.000 2.549 320 S HA 0.353 4.822 4.470 -0.001 0.000 0.286 320 S C -1.065 173.567 174.600 0.053 0.000 1.314 320 S CA 0.183 58.413 58.200 0.050 0.000 1.062 320 S CB 1.514 64.753 63.200 0.065 0.000 0.865 320 S HN 0.420 nan 8.310 nan 0.000 0.498 321 P HA -0.172 nan 4.420 nan 0.000 0.208 321 P C 0.927 178.261 177.300 0.056 0.000 1.180 321 P CA 1.165 64.287 63.100 0.037 0.000 0.935 321 P CB 0.020 31.737 31.700 0.028 0.000 0.785 322 D N -0.759 119.682 120.400 0.068 0.000 2.157 322 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 322 D C 1.653 178.027 176.300 0.123 0.000 1.004 322 D CA 1.378 55.432 54.000 0.089 0.000 0.854 322 D CB -0.998 39.860 40.800 0.097 0.000 0.936 322 D HN 0.256 nan 8.370 nan 0.000 0.446 323 D N -0.291 120.202 120.400 0.155 0.000 2.117 323 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 323 D C 2.276 178.649 176.300 0.121 0.000 0.987 323 D CA 0.542 54.674 54.000 0.219 0.000 0.829 323 D CB -0.128 40.838 40.800 0.277 0.000 0.961 323 D HN 0.110 nan 8.370 nan 0.000 0.460 324 V N 1.371 121.320 119.914 0.060 0.000 2.358 324 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 324 V C 2.664 178.789 176.094 0.052 0.000 1.047 324 V CA 0.994 63.294 62.300 -0.000 0.000 1.035 324 V CB -0.374 31.439 31.823 -0.016 0.000 0.658 324 V HN 0.166 nan 8.190 nan 0.000 0.452 325 L N -0.185 121.072 121.223 0.057 0.000 2.017 325 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 325 L C 2.607 179.513 176.870 0.060 0.000 1.073 325 L CA 2.054 56.928 54.840 0.056 0.000 0.745 325 L CB -0.644 41.444 42.059 0.050 0.000 0.894 325 L HN 0.392 nan 8.230 nan 0.000 0.432 326 E N -0.195 120.057 120.200 0.086 0.000 2.267 326 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 326 E C 2.011 178.647 176.600 0.060 0.000 0.998 326 E CA 1.126 57.594 56.400 0.114 0.000 0.830 326 E CB 0.003 29.828 29.700 0.207 0.000 0.751 326 E HN 0.413 nan 8.360 nan 0.000 0.491 327 F N 0.791 120.587 119.950 -0.256 0.000 2.074 327 F HA -0.064 4.462 4.527 -0.001 0.000 0.290 327 F C 1.911 177.591 175.800 -0.201 0.000 1.118 327 F CA 1.147 58.823 58.000 -0.539 0.000 1.199 327 F CB -0.439 38.137 39.000 -0.707 0.000 1.012 327 F HN -0.072 nan 8.300 nan 0.000 0.472 328 L N 0.569 121.777 121.223 -0.025 0.000 2.089 328 L HA -0.307 4.032 4.340 -0.001 0.000 0.213 328 L C 2.469 179.301 176.870 -0.063 0.000 1.079 328 L CA 1.826 56.642 54.840 -0.041 0.000 0.758 328 L CB -0.925 41.165 42.059 0.052 0.000 0.891 328 L HN 0.203 nan 8.230 nan 0.000 0.433 329 K N 0.511 120.880 120.400 -0.051 0.000 2.001 329 K HA -0.182 4.138 4.320 -0.001 0.000 0.214 329 K C 1.824 178.392 176.600 -0.054 0.000 1.050 329 K CA 2.005 58.278 56.287 -0.023 0.000 0.934 329 K CB -0.684 31.819 32.500 0.005 0.000 0.718 329 K HN 0.065 nan 8.250 nan 0.000 0.443 330 V N 0.392 120.232 119.914 -0.123 0.000 2.490 330 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 330 V C 2.064 178.033 176.094 -0.209 0.000 1.061 330 V CA 1.910 64.129 62.300 -0.136 0.000 1.064 330 V CB -0.665 31.054 31.823 -0.173 0.000 0.670 330 V HN 0.391 nan 8.190 nan 0.000 0.461 331 Y N 1.276 121.272 120.300 -0.507 0.000 2.181 331 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 331 Y C 2.549 178.360 175.900 -0.150 0.000 1.146 331 Y CA 2.197 60.033 58.100 -0.440 0.000 1.164 331 Y CB 0.002 38.172 38.460 -0.483 0.000 0.982 331 Y HN 0.358 nan 8.280 nan 0.000 0.515 332 E N 0.163 120.356 120.200 -0.012 0.000 2.051 332 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 332 E C 2.068 178.638 176.600 -0.049 0.000 0.991 332 E CA 1.241 57.627 56.400 -0.023 0.000 0.799 332 E CB -0.274 29.442 29.700 0.026 0.000 0.748 332 E HN 0.354 nan 8.360 nan 0.000 0.449 333 K N 0.748 121.151 120.400 0.004 0.000 2.366 333 K HA -0.191 4.128 4.320 -0.001 0.000 0.202 333 K C 0.498 177.061 176.600 -0.063 0.000 1.045 333 K CA 1.235 57.528 56.287 0.010 0.000 0.934 333 K CB -0.064 32.484 32.500 0.081 0.000 0.746 333 K HN 0.352 nan 8.250 nan 0.000 0.470 334 H N -1.412 117.529 119.070 -0.214 0.000 2.528 334 H HA 0.300 4.855 4.556 -0.001 0.000 0.256 334 H C 0.016 175.177 175.328 -0.278 0.000 1.204 334 H CA 0.088 56.001 56.048 -0.224 0.000 0.955 334 H CB 0.698 30.315 29.762 -0.241 0.000 1.817 334 H HN 0.257 nan 8.280 nan 0.000 0.579 335 S N 0.000 115.618 115.700 -0.137 0.000 2.498 335 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 335 S CA 0.000 nan 58.200 nan 0.000 1.107 335 S CB 0.000 nan 63.200 nan 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517