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 3g4f_1_B DATA FIRST_RESID 25 DATA SEQUENCE ADFQPSIWGD LFLNCPDXXX DAETEKRHQQ LKEEVRKMIV APMANSTQKL DATA SEQUENCE AFIDSVQRLG VSYHFTKEIE DELENIYHNN NDAENDLYTT SIRFRLLREH DATA SEQUENCE GYNVSCDVFN KFKDEQGNFK SSVTSDVRGL LELYQASYLR VHGEDILDEA DATA SEQUENCE ISFTTHHLSL AVASLDHPLS EEVSHALKQS IRRGLPRVEA RHYLSVYQDX DATA SEQUENCE ESHNKALLEF AKIDFNMLQF LHRKELSEIC RWWKDLDFQR KLPYARDRVV DATA SEQUENCE EGYFWISGVY FEPQYSLGRK MLTKVIAMAS IVDDTYDSYA TYEELIPYTN DATA SEQUENCE AIERWDIKCI DEIPEYMKPS YKALLDVYEE MVQLVAEHGR QYRVEYAKNA DATA SEQUENCE MIRLAQSYLV EAKWTLQNYK PSFEEFKANA LPTcGYAMLA ITSFVGMGDI DATA SEQUENCE VTPETFKWAA SDPKIIQAST IIcRFMDDVA EHKFXXXXXX DCSAIECYME DATA SEQUENCE EYGVTAQEAY DVFNKHVESA WKDLNQEFLK PTEMPTEVLN RSLNLARVMD DATA SEQUENCE VLYREXXXXX YVGKAAKGGI TSLLIEPIAL 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.518 177.584 -0.111 0.000 1.274 25 A CA 0.000 52.059 52.037 0.037 0.000 0.836 25 A CB 0.000 19.067 19.000 0.111 0.000 0.831 26 D N 0.283 120.590 120.400 -0.154 0.000 3.602 26 D HA 0.341 4.979 4.640 -0.003 0.000 0.275 26 D C -0.137 176.012 176.300 -0.252 0.000 1.348 26 D CA -0.366 53.443 54.000 -0.318 0.000 0.768 26 D CB -1.613 39.097 40.800 -0.151 0.000 1.373 26 D HN 0.408 nan 8.370 nan 0.000 0.683 27 F N -0.102 119.879 119.950 0.052 0.000 2.628 27 F HA 0.402 4.927 4.527 -0.003 0.000 0.362 27 F C 1.293 177.127 175.800 0.056 0.000 1.148 27 F CA -0.756 57.270 58.000 0.044 0.000 1.352 27 F CB -0.034 38.988 39.000 0.036 0.000 1.081 27 F HN 0.150 nan 8.300 nan 0.000 0.605 28 Q N -0.239 119.757 119.800 0.327 0.000 0.703 28 Q HA -0.186 4.152 4.340 -0.003 0.000 0.382 28 Q C -2.511 173.581 176.000 0.153 0.000 1.067 28 Q CA 1.552 57.515 55.803 0.266 0.000 0.353 28 Q CB -1.905 27.042 28.738 0.348 0.000 5.443 28 Q HN 0.716 nan 8.270 nan 0.000 0.385 29 P HA 0.347 nan 4.420 nan 0.000 0.292 29 P C -1.429 175.921 177.300 0.083 0.000 1.304 29 P CA -0.763 62.420 63.100 0.138 0.000 0.848 29 P CB 1.475 33.249 31.700 0.124 0.000 1.260 30 S N 0.315 116.075 115.700 0.100 0.000 2.488 30 S HA 0.114 4.582 4.470 -0.003 0.000 0.278 30 S C 1.306 175.929 174.600 0.039 0.000 1.259 30 S CA -0.615 57.642 58.200 0.096 0.000 1.061 30 S CB -1.042 62.248 63.200 0.150 0.000 0.910 30 S HN 0.469 nan 8.310 nan 0.000 0.491 31 I N 2.888 123.395 120.570 -0.104 0.000 3.369 31 I HA 0.150 4.318 4.170 -0.003 0.000 0.288 31 I C 0.362 176.217 176.117 -0.436 0.000 1.321 31 I CA 0.526 61.642 61.300 -0.308 0.000 1.358 31 I CB -0.270 37.458 38.000 -0.452 0.000 1.038 31 I HN 0.661 nan 8.210 nan 0.000 0.516 32 W N 1.307 122.623 121.300 0.027 0.000 2.975 32 W HA 0.537 5.196 4.660 -0.003 0.000 0.316 32 W C 1.783 178.311 176.519 0.016 0.000 1.131 32 W CA 0.523 57.898 57.345 0.050 0.000 1.624 32 W CB 0.062 29.634 29.460 0.187 0.000 1.038 32 W HN 0.347 nan 8.180 nan 0.000 0.571 33 G N 2.018 110.931 108.800 0.188 0.000 2.591 33 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.298 33 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.298 33 G C 0.104 175.090 174.900 0.142 0.000 1.195 33 G CA 1.114 46.288 45.100 0.124 0.000 0.989 33 G HN 0.159 nan 8.290 nan 0.000 0.551 34 D N 0.969 121.421 120.400 0.088 0.000 2.670 34 D HA 0.306 4.944 4.640 -0.003 0.000 0.255 34 D C 1.961 178.268 176.300 0.012 0.000 1.286 34 D CA -0.477 53.569 54.000 0.078 0.000 0.830 34 D CB 0.517 41.354 40.800 0.061 0.000 1.065 34 D HN 0.278 nan 8.370 nan 0.000 0.486 35 L N -0.371 120.812 121.223 -0.066 0.000 2.042 35 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 35 L C 0.862 177.499 176.870 -0.389 0.000 1.076 35 L CA 1.795 56.446 54.840 -0.316 0.000 0.749 35 L CB -0.224 41.482 42.059 -0.588 0.000 0.893 35 L HN 0.048 nan 8.230 nan 0.000 0.432 36 F N -1.533 118.421 119.950 0.007 0.000 2.727 36 F HA 0.069 4.595 4.527 -0.003 0.000 0.302 36 F C 2.136 177.921 175.800 -0.026 0.000 1.097 36 F CA -0.187 57.791 58.000 -0.037 0.000 1.330 36 F CB -0.324 38.611 39.000 -0.108 0.000 1.084 36 F HN -0.069 nan 8.300 nan 0.000 0.578 37 L N 0.009 121.314 121.223 0.137 0.000 2.127 37 L HA -0.143 4.195 4.340 -0.003 0.000 0.211 37 L C 0.506 177.419 176.870 0.072 0.000 1.089 37 L CA 1.105 56.007 54.840 0.103 0.000 0.757 37 L CB -0.218 41.895 42.059 0.090 0.000 0.899 37 L HN 0.074 nan 8.230 nan 0.000 0.434 38 N N -0.489 118.245 118.700 0.056 0.000 2.472 38 N HA 0.078 4.816 4.740 -0.003 0.000 0.277 38 N C -0.330 175.212 175.510 0.053 0.000 1.081 38 N CA -0.280 52.798 53.050 0.046 0.000 0.973 38 N CB 0.873 39.380 38.487 0.033 0.000 1.105 38 N HN 0.098 nan 8.380 nan 0.000 0.470 39 C N 2.878 122.206 119.300 0.047 0.000 2.468 39 C HA -0.061 4.397 4.460 -0.003 0.000 0.389 39 C C -1.466 173.581 174.990 0.096 0.000 1.384 39 C CA -0.416 58.633 59.018 0.052 0.000 1.617 39 C CB -0.711 27.061 27.740 0.053 0.000 2.572 39 C HN 0.596 nan 8.230 nan 0.000 0.592 40 P HA 0.196 nan 4.420 nan 0.000 0.270 40 P C -0.111 177.321 177.300 0.220 0.000 1.227 40 P CA 0.518 63.763 63.100 0.241 0.000 0.788 40 P CB 0.285 32.282 31.700 0.494 0.000 0.926 46 A N 2.985 125.792 122.820 -0.022 0.000 2.220 46 A HA 0.067 4.385 4.320 -0.003 0.000 0.211 46 A C 1.568 179.156 177.584 0.007 0.000 1.176 46 A CA 0.704 52.736 52.037 -0.008 0.000 0.834 46 A CB 0.196 19.194 19.000 -0.004 0.000 0.868 46 A HN 0.431 nan 8.150 nan 0.000 0.488 47 E N 0.045 120.249 120.200 0.007 0.000 2.072 47 E HA -0.130 4.218 4.350 -0.003 0.000 0.190 47 E C 1.929 178.546 176.600 0.028 0.000 0.982 47 E CA 1.999 58.409 56.400 0.017 0.000 0.803 47 E CB -0.654 29.054 29.700 0.013 0.000 0.755 47 E HN 0.337 nan 8.360 nan 0.000 0.453 48 T N -0.620 113.948 114.554 0.024 0.000 2.951 48 T HA -0.075 4.274 4.350 -0.003 0.000 0.268 48 T C 1.497 176.232 174.700 0.059 0.000 1.073 48 T CA 1.315 63.439 62.100 0.040 0.000 1.134 48 T CB -0.247 68.638 68.868 0.028 0.000 0.884 48 T HN 0.243 nan 8.240 nan 0.000 0.479 49 E N 0.268 120.490 120.200 0.036 0.000 2.153 49 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 49 E C 2.234 178.883 176.600 0.083 0.000 0.988 49 E CA 0.959 57.384 56.400 0.042 0.000 0.811 49 E CB 0.044 29.748 29.700 0.007 0.000 0.746 49 E HN 0.525 nan 8.360 nan 0.000 0.466 50 K N 0.216 120.657 120.400 0.069 0.000 2.167 50 K HA -0.082 4.236 4.320 -0.003 0.000 0.203 50 K C 2.126 178.781 176.600 0.092 0.000 1.052 50 K CA 0.518 56.849 56.287 0.073 0.000 0.956 50 K CB 0.020 32.551 32.500 0.050 0.000 0.735 50 K HN -0.134 nan 8.250 nan 0.000 0.451 51 R N 0.771 121.327 120.500 0.094 0.000 2.096 51 R HA -0.154 4.185 4.340 -0.003 0.000 0.235 51 R C 2.250 178.636 176.300 0.144 0.000 1.127 51 R CA 1.564 57.725 56.100 0.101 0.000 0.968 51 R CB -0.412 29.940 30.300 0.088 0.000 0.861 51 R HN 0.334 nan 8.270 nan 0.000 0.440 52 H N 0.159 119.268 119.070 0.065 0.000 2.284 52 H HA -0.070 4.484 4.556 -0.003 0.000 0.304 52 H C 1.662 177.075 175.328 0.141 0.000 1.069 52 H CA 1.921 58.017 56.048 0.079 0.000 1.327 52 H CB -0.202 29.546 29.762 -0.023 0.000 1.387 52 H HN 0.403 nan 8.280 nan 0.000 0.498 53 Q N 0.366 120.344 119.800 0.297 0.000 2.268 53 Q HA -0.252 4.087 4.340 -0.003 0.000 0.210 53 Q C 2.402 178.460 176.000 0.097 0.000 0.988 53 Q CA 2.235 58.157 55.803 0.198 0.000 0.883 53 Q CB 0.001 28.827 28.738 0.146 0.000 0.911 53 Q HN 0.650 nan 8.270 nan 0.000 0.430 54 Q N -0.242 119.612 119.800 0.089 0.000 2.061 54 Q HA -0.092 4.246 4.340 -0.003 0.000 0.195 54 Q C 2.154 178.183 176.000 0.048 0.000 0.967 54 Q CA 0.816 56.655 55.803 0.061 0.000 0.829 54 Q CB -0.079 28.695 28.738 0.061 0.000 0.900 54 Q HN 0.476 nan 8.270 nan 0.000 0.450 55 L N 1.296 122.567 121.223 0.080 0.000 2.079 55 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 55 L C 2.653 179.501 176.870 -0.035 0.000 1.081 55 L CA 1.712 56.603 54.840 0.085 0.000 0.752 55 L CB -0.563 41.627 42.059 0.219 0.000 0.896 55 L HN 0.289 nan 8.230 nan 0.000 0.433 56 K N 0.439 120.837 120.400 -0.002 0.000 2.015 56 K HA -0.265 4.054 4.320 -0.003 0.000 0.220 56 K C 1.922 178.463 176.600 -0.099 0.000 1.055 56 K CA 2.044 58.218 56.287 -0.189 0.000 0.951 56 K CB -0.126 32.371 32.500 -0.004 0.000 0.725 56 K HN 0.197 nan 8.250 nan 0.000 0.449 57 E N 0.518 120.705 120.200 -0.022 0.000 2.338 57 E HA -0.150 4.198 4.350 -0.003 0.000 0.197 57 E C 1.802 178.370 176.600 -0.055 0.000 1.007 57 E CA 0.966 57.364 56.400 -0.003 0.000 0.849 57 E CB 0.057 29.764 29.700 0.013 0.000 0.774 57 E HN 0.566 nan 8.360 nan 0.000 0.506 58 E N 0.517 120.667 120.200 -0.083 0.000 2.016 58 E HA -0.093 4.256 4.350 -0.003 0.000 0.190 58 E C 2.292 178.801 176.600 -0.151 0.000 0.985 58 E CA 0.907 57.255 56.400 -0.088 0.000 0.802 58 E CB -0.097 29.572 29.700 -0.051 0.000 0.762 58 E HN 0.002 nan 8.360 nan 0.000 0.448 59 V N 1.901 121.663 119.914 -0.253 0.000 2.278 59 V HA -0.346 3.772 4.120 -0.003 0.000 0.251 59 V C 2.548 178.341 176.094 -0.501 0.000 1.062 59 V CA 2.314 64.388 62.300 -0.376 0.000 1.038 59 V CB -0.659 30.724 31.823 -0.734 0.000 0.646 59 V HN 0.267 nan 8.190 nan 0.000 0.447 60 R N 0.270 120.437 120.500 -0.555 0.000 2.097 60 R HA -0.245 4.093 4.340 -0.003 0.000 0.236 60 R C 2.433 178.635 176.300 -0.163 0.000 1.135 60 R CA 2.241 58.137 56.100 -0.341 0.000 0.934 60 R CB -0.321 29.983 30.300 0.007 0.000 0.846 60 R HN 0.468 nan 8.270 nan 0.000 0.431 61 K N -0.156 120.177 120.400 -0.111 0.000 2.160 61 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 61 K C 2.095 178.643 176.600 -0.087 0.000 1.047 61 K CA 1.895 58.138 56.287 -0.073 0.000 0.930 61 K CB -0.118 32.346 32.500 -0.060 0.000 0.720 61 K HN 0.320 nan 8.250 nan 0.000 0.450 62 M N 0.320 119.853 119.600 -0.113 0.000 2.287 62 M HA -0.020 4.458 4.480 -0.003 0.000 0.266 62 M C 1.779 178.021 176.300 -0.097 0.000 1.079 62 M CA 1.085 56.290 55.300 -0.159 0.000 1.146 62 M CB 0.220 32.678 32.600 -0.237 0.000 1.374 62 M HN 0.053 nan 8.290 nan 0.000 0.435 63 I N -0.503 120.099 120.570 0.054 0.000 2.179 63 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 63 I C 2.032 178.170 176.117 0.034 0.000 1.088 63 I CA 1.102 62.479 61.300 0.129 0.000 1.357 63 I CB -0.485 37.522 38.000 0.012 0.000 1.051 63 I HN 0.132 nan 8.210 nan 0.000 0.409 64 V N 0.994 120.903 119.914 -0.007 0.000 2.453 64 V HA -0.036 4.082 4.120 -0.003 0.000 0.247 64 V C 1.376 177.461 176.094 -0.015 0.000 1.048 64 V CA 0.931 63.229 62.300 -0.004 0.000 1.049 64 V CB -1.153 30.667 31.823 -0.005 0.000 0.672 64 V HN 0.384 nan 8.190 nan 0.000 0.457 65 A N 1.684 124.481 122.820 -0.038 0.000 2.409 65 A HA 0.515 4.833 4.320 -0.003 0.000 0.262 65 A C -2.248 175.303 177.584 -0.054 0.000 1.113 65 A CA -1.104 50.904 52.037 -0.048 0.000 0.790 65 A CB -0.315 18.645 19.000 -0.066 0.000 1.046 65 A HN 0.288 nan 8.150 nan 0.000 0.496 66 P HA 0.275 nan 4.420 nan 0.000 0.272 66 P C -0.174 177.096 177.300 -0.050 0.000 1.223 66 P CA 0.197 63.278 63.100 -0.031 0.000 0.784 66 P CB 0.526 32.214 31.700 -0.019 0.000 0.923 67 M N 0.931 120.505 119.600 -0.043 0.000 2.852 67 M HA 0.485 4.963 4.480 -0.003 0.000 0.301 67 M C 1.571 177.855 176.300 -0.026 0.000 1.229 67 M CA -0.914 54.353 55.300 -0.055 0.000 0.832 67 M CB 1.155 33.711 32.600 -0.072 0.000 1.726 67 M HN 0.341 nan 8.290 nan 0.000 0.497 68 A N 1.247 124.053 122.820 -0.024 0.000 1.901 68 A HA -0.256 4.062 4.320 -0.003 0.000 0.227 68 A C 0.589 178.175 177.584 0.004 0.000 1.551 68 A CA 2.816 54.847 52.037 -0.009 0.000 0.769 68 A CB -1.384 17.613 19.000 -0.004 0.000 0.845 68 A HN 1.000 nan 8.150 nan 0.000 0.481 69 N N -4.794 113.918 118.700 0.019 0.000 3.343 69 N HA 0.433 5.171 4.740 -0.003 0.000 0.330 69 N C 0.531 176.068 175.510 0.046 0.000 1.560 69 N CA 0.033 53.100 53.050 0.029 0.000 0.752 69 N CB 0.996 39.504 38.487 0.035 0.000 1.863 69 N HN 0.009 nan 8.380 nan 0.000 0.636 70 S N -0.862 114.869 115.700 0.051 0.000 2.423 70 S HA -0.087 4.382 4.470 -0.003 0.000 0.231 70 S C 1.366 176.022 174.600 0.094 0.000 1.014 70 S CA 1.425 59.662 58.200 0.061 0.000 0.965 70 S CB -0.482 62.749 63.200 0.051 0.000 0.785 70 S HN 0.600 nan 8.310 nan 0.000 0.495 71 T N 1.844 116.468 114.554 0.117 0.000 3.023 71 T HA 0.038 4.387 4.350 -0.003 0.000 0.266 71 T C 1.695 176.513 174.700 0.197 0.000 1.093 71 T CA 0.672 62.883 62.100 0.186 0.000 1.129 71 T CB -0.052 68.950 68.868 0.223 0.000 0.899 71 T HN 0.412 nan 8.240 nan 0.000 0.491 72 Q N 0.146 120.027 119.800 0.135 0.000 2.331 72 Q HA 0.058 4.397 4.340 -0.003 0.000 0.203 72 Q C 2.135 178.230 176.000 0.159 0.000 0.944 72 Q CA 0.672 56.554 55.803 0.133 0.000 0.892 72 Q CB 0.090 28.868 28.738 0.068 0.000 0.983 72 Q HN 0.207 nan 8.270 nan 0.000 0.482 73 K N 1.414 121.896 120.400 0.137 0.000 2.029 73 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 73 K C 1.809 178.523 176.600 0.190 0.000 1.042 73 K CA 0.923 57.306 56.287 0.160 0.000 0.949 73 K CB -0.442 32.116 32.500 0.097 0.000 0.740 73 K HN 0.056 nan 8.250 nan 0.000 0.442 74 L N 0.577 121.882 121.223 0.137 0.000 2.089 74 L HA -0.236 4.102 4.340 -0.003 0.000 0.213 74 L C 2.402 179.357 176.870 0.141 0.000 1.079 74 L CA 1.682 56.589 54.840 0.113 0.000 0.758 74 L CB -0.618 41.492 42.059 0.086 0.000 0.891 74 L HN 0.318 nan 8.230 nan 0.000 0.433 75 A N -1.257 121.690 122.820 0.212 0.000 2.021 75 A HA -0.126 4.193 4.320 -0.003 0.000 0.216 75 A C 2.039 179.782 177.584 0.266 0.000 1.163 75 A CA 0.553 52.741 52.037 0.252 0.000 0.676 75 A CB -0.468 18.736 19.000 0.340 0.000 0.818 75 A HN 0.371 nan 8.150 nan 0.000 0.453 76 F N 0.833 120.853 119.950 0.116 0.000 2.074 76 F HA -0.062 4.464 4.527 -0.003 0.000 0.293 76 F C 1.903 177.739 175.800 0.058 0.000 1.116 76 F CA 1.350 59.408 58.000 0.096 0.000 1.212 76 F CB -0.439 38.596 39.000 0.059 0.000 0.998 76 F HN 0.155 nan 8.300 nan 0.000 0.471 77 I N 0.636 121.161 120.570 -0.075 0.000 2.113 77 I HA -0.380 3.788 4.170 -0.003 0.000 0.242 77 I C 2.273 178.311 176.117 -0.132 0.000 1.064 77 I CA 2.168 63.374 61.300 -0.157 0.000 1.320 77 I CB -0.656 37.336 38.000 -0.013 0.000 1.028 77 I HN 0.221 nan 8.210 nan 0.000 0.406 78 D N 0.432 120.804 120.400 -0.047 0.000 2.149 78 D HA -0.175 4.463 4.640 -0.003 0.000 0.198 78 D C 2.122 178.339 176.300 -0.138 0.000 0.990 78 D CA 1.685 55.650 54.000 -0.058 0.000 0.839 78 D CB 0.063 40.857 40.800 -0.011 0.000 0.948 78 D HN 0.188 nan 8.370 nan 0.000 0.460 79 S N -1.102 114.530 115.700 -0.113 0.000 2.428 79 S HA -0.051 4.418 4.470 -0.003 0.000 0.230 79 S C 2.084 176.551 174.600 -0.223 0.000 1.014 79 S CA 0.441 58.557 58.200 -0.139 0.000 0.957 79 S CB 0.058 63.243 63.200 -0.025 0.000 0.784 79 S HN 0.171 nan 8.310 nan 0.000 0.499 80 V N 1.900 121.646 119.914 -0.279 0.000 2.379 80 V HA -0.154 3.965 4.120 -0.003 0.000 0.245 80 V C 2.416 178.497 176.094 -0.021 0.000 1.044 80 V CA 1.500 63.689 62.300 -0.185 0.000 1.036 80 V CB -0.540 31.113 31.823 -0.284 0.000 0.664 80 V HN 0.484 nan 8.190 nan 0.000 0.453 81 Q N -0.552 119.226 119.800 -0.036 0.000 2.119 81 Q HA -0.134 4.204 4.340 -0.003 0.000 0.201 81 Q C 2.406 178.391 176.000 -0.024 0.000 0.972 81 Q CA 1.162 56.981 55.803 0.026 0.000 0.847 81 Q CB -0.158 28.598 28.738 0.030 0.000 0.903 81 Q HN 0.499 nan 8.270 nan 0.000 0.433 82 R N 0.234 120.639 120.500 -0.158 0.000 2.236 82 R HA 0.027 4.365 4.340 -0.003 0.000 0.208 82 R C 1.986 178.242 176.300 -0.074 0.000 1.036 82 R CA 0.434 56.370 56.100 -0.274 0.000 1.001 82 R CB 0.080 29.905 30.300 -0.791 0.000 0.896 82 R HN 0.266 nan 8.270 nan 0.000 0.464 83 L N -1.024 120.221 121.223 0.037 0.000 2.313 83 L HA 0.078 4.416 4.340 -0.003 0.000 0.214 83 L C 1.087 178.064 176.870 0.179 0.000 1.119 83 L CA 0.829 55.764 54.840 0.159 0.000 0.809 83 L CB 0.168 42.299 42.059 0.120 0.000 0.933 83 L HN 0.411 nan 8.230 nan 0.000 0.449 84 G N 0.060 108.958 108.800 0.164 0.000 2.151 84 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.156 84 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.156 84 G C 0.326 175.466 174.900 0.400 0.000 1.017 84 G CA 0.026 45.221 45.100 0.157 0.000 0.686 84 G HN 0.289 nan 8.290 nan 0.000 0.503 85 V N -2.539 117.629 119.914 0.423 0.000 3.355 85 V HA 0.458 4.577 4.120 -0.003 0.000 0.330 85 V C 1.852 178.105 176.094 0.265 0.000 1.479 85 V CA 1.368 63.929 62.300 0.436 0.000 1.150 85 V CB -0.095 32.094 31.823 0.610 0.000 1.044 85 V HN 0.922 nan 8.190 nan 0.000 0.501 86 S N 1.138 117.032 115.700 0.324 0.000 2.419 86 S HA -0.279 4.189 4.470 -0.003 0.000 0.235 86 S C 1.818 176.514 174.600 0.160 0.000 1.019 86 S CA 1.826 60.189 58.200 0.272 0.000 0.982 86 S CB -1.143 62.207 63.200 0.250 0.000 0.789 86 S HN 1.106 nan 8.310 nan 0.000 0.490 87 Y N 1.545 121.859 120.300 0.024 0.000 2.256 87 Y HA -0.092 4.456 4.550 -0.003 0.000 0.288 87 Y C 2.294 178.046 175.900 -0.247 0.000 1.155 87 Y CA 1.279 59.310 58.100 -0.114 0.000 1.203 87 Y CB -1.310 37.039 38.460 -0.185 0.000 0.980 87 Y HN 0.262 nan 8.280 nan 0.000 0.530 88 H N -0.184 118.352 119.070 -0.889 0.000 2.421 88 H HA -0.074 4.481 4.556 -0.003 0.000 0.298 88 H C 0.510 175.359 175.328 -0.798 0.000 1.087 88 H CA 1.605 57.043 56.048 -1.017 0.000 1.330 88 H CB -0.298 28.523 29.762 -1.568 0.000 1.388 88 H HN 0.545 nan 8.280 nan 0.000 0.526 89 F N -0.589 119.384 119.950 0.039 0.000 2.735 89 F HA 0.223 4.748 4.527 -0.003 0.000 0.304 89 F C 1.861 177.679 175.800 0.031 0.000 1.119 89 F CA -0.314 57.699 58.000 0.022 0.000 1.280 89 F CB -0.218 38.775 39.000 -0.012 0.000 0.994 89 F HN -0.166 nan 8.300 nan 0.000 0.520 90 T N 0.286 114.913 114.554 0.123 0.000 2.653 90 T HA -0.346 4.003 4.350 -0.003 0.000 0.267 90 T C 2.157 176.917 174.700 0.099 0.000 1.037 90 T CA 2.346 64.517 62.100 0.118 0.000 1.159 90 T CB -0.073 68.852 68.868 0.095 0.000 0.859 90 T HN 0.148 nan 8.240 nan 0.000 0.449 91 K N 1.145 121.599 120.400 0.090 0.000 2.076 91 K HA -0.012 4.306 4.320 -0.003 0.000 0.204 91 K C 2.042 178.687 176.600 0.075 0.000 1.051 91 K CA 1.287 57.618 56.287 0.073 0.000 0.949 91 K CB -0.323 32.215 32.500 0.063 0.000 0.726 91 K HN 0.180 nan 8.250 nan 0.000 0.443 92 E N 0.157 120.420 120.200 0.105 0.000 2.204 92 E HA -0.068 4.281 4.350 -0.003 0.000 0.195 92 E C 1.754 178.392 176.600 0.064 0.000 0.990 92 E CA 1.221 57.675 56.400 0.090 0.000 0.821 92 E CB -0.073 29.700 29.700 0.121 0.000 0.750 92 E HN 0.392 nan 8.360 nan 0.000 0.477 93 I N -0.318 120.291 120.570 0.064 0.000 2.385 93 I HA -0.127 4.041 4.170 -0.003 0.000 0.244 93 I C 2.165 178.250 176.117 -0.053 0.000 1.089 93 I CA 0.606 61.910 61.300 0.007 0.000 1.410 93 I CB 0.030 38.038 38.000 0.013 0.000 1.117 93 I HN -0.010 nan 8.210 nan 0.000 0.429 94 E N 1.328 121.498 120.200 -0.050 0.000 2.267 94 E HA -0.247 4.102 4.350 -0.003 0.000 0.197 94 E C 1.482 178.106 176.600 0.040 0.000 0.998 94 E CA 1.381 57.761 56.400 -0.034 0.000 0.830 94 E CB -0.057 29.659 29.700 0.027 0.000 0.751 94 E HN 0.339 nan 8.360 nan 0.000 0.491 95 D N 0.035 120.457 120.400 0.037 0.000 2.081 95 D HA -0.159 4.480 4.640 -0.003 0.000 0.194 95 D C 1.763 178.079 176.300 0.026 0.000 0.986 95 D CA 1.342 55.370 54.000 0.046 0.000 0.837 95 D CB -0.448 40.377 40.800 0.042 0.000 0.985 95 D HN 0.132 nan 8.370 nan 0.000 0.448 96 E N 0.076 120.284 120.200 0.013 0.000 2.160 96 E HA -0.099 4.250 4.350 -0.003 0.000 0.195 96 E C 2.139 178.729 176.600 -0.017 0.000 0.991 96 E CA 0.553 56.958 56.400 0.009 0.000 0.810 96 E CB -0.207 29.506 29.700 0.023 0.000 0.742 96 E HN 0.271 nan 8.360 nan 0.000 0.466 97 L N -0.284 120.907 121.223 -0.053 0.000 2.240 97 L HA -0.011 4.328 4.340 -0.003 0.000 0.211 97 L C 2.405 179.134 176.870 -0.235 0.000 1.106 97 L CA 0.844 55.612 54.840 -0.119 0.000 0.793 97 L CB -0.213 41.766 42.059 -0.134 0.000 0.927 97 L HN 0.171 nan 8.230 nan 0.000 0.446 98 E N 0.410 120.526 120.200 -0.140 0.000 2.107 98 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 98 E C 1.807 178.408 176.600 0.003 0.000 0.982 98 E CA 0.848 57.170 56.400 -0.129 0.000 0.809 98 E CB 0.226 30.005 29.700 0.132 0.000 0.756 98 E HN 0.402 nan 8.360 nan 0.000 0.459 99 N N 1.008 119.727 118.700 0.031 0.000 2.021 99 N HA -0.212 4.527 4.740 -0.003 0.000 0.198 99 N C 1.872 177.393 175.510 0.018 0.000 1.041 99 N CA 1.539 54.619 53.050 0.050 0.000 0.862 99 N CB -0.434 38.070 38.487 0.028 0.000 1.048 99 N HN 0.268 nan 8.380 nan 0.000 0.427 100 I N -0.438 120.118 120.570 -0.024 0.000 2.530 100 I HA -0.264 3.904 4.170 -0.003 0.000 0.257 100 I C 1.909 177.994 176.117 -0.052 0.000 1.179 100 I CA 0.904 62.186 61.300 -0.031 0.000 1.440 100 I CB -0.240 37.744 38.000 -0.028 0.000 1.087 100 I HN 0.175 nan 8.210 nan 0.000 0.440 101 Y N 0.389 120.521 120.300 -0.279 0.000 2.448 101 Y HA -0.064 4.484 4.550 -0.003 0.000 0.289 101 Y C 2.261 177.983 175.900 -0.297 0.000 1.114 101 Y CA 1.288 59.167 58.100 -0.368 0.000 1.235 101 Y CB -0.207 37.826 38.460 -0.711 0.000 1.045 101 Y HN 0.154 nan 8.280 nan 0.000 0.554 102 H N -0.785 118.138 119.070 -0.245 0.000 2.399 102 H HA 0.133 4.687 4.556 -0.003 0.000 0.300 102 H C 0.096 175.322 175.328 -0.170 0.000 1.048 102 H CA 0.768 56.664 56.048 -0.253 0.000 1.370 102 H CB 0.072 29.771 29.762 -0.106 0.000 1.428 102 H HN 0.062 nan 8.280 nan 0.000 0.534 103 N N 1.927 120.638 118.700 0.018 0.000 3.034 103 N HA 0.072 4.811 4.740 -0.003 0.000 0.265 103 N C -1.044 174.452 175.510 -0.025 0.000 1.166 103 N CA -0.011 53.039 53.050 -0.001 0.000 1.081 103 N CB 0.292 38.787 38.487 0.013 0.000 1.378 103 N HN 0.312 nan 8.380 nan 0.000 0.520 104 N N 0.725 119.399 118.700 -0.044 0.000 2.310 104 N HA 0.177 4.915 4.740 -0.003 0.000 0.292 104 N C -1.424 174.069 175.510 -0.028 0.000 1.049 104 N CA -0.604 52.426 53.050 -0.035 0.000 0.849 104 N CB 1.036 39.495 38.487 -0.046 0.000 1.532 104 N HN 0.030 nan 8.380 nan 0.000 0.479 105 N N 1.728 120.420 118.700 -0.014 0.000 2.602 105 N HA 0.078 4.816 4.740 -0.003 0.000 0.238 105 N C 0.003 175.507 175.510 -0.010 0.000 1.084 105 N CA -0.410 52.632 53.050 -0.013 0.000 0.952 105 N CB 0.437 38.920 38.487 -0.007 0.000 1.244 105 N HN 0.592 nan 8.380 nan 0.000 0.512 106 D N 1.250 121.640 120.400 -0.017 0.000 2.311 106 D HA -0.125 4.513 4.640 -0.003 0.000 0.212 106 D C -0.061 176.226 176.300 -0.023 0.000 0.972 106 D CA 0.601 54.592 54.000 -0.016 0.000 0.887 106 D CB 0.014 40.803 40.800 -0.018 0.000 0.915 106 D HN 0.298 nan 8.370 nan 0.000 0.497 107 A N 0.380 123.185 122.820 -0.025 0.000 2.431 107 A HA 0.536 4.854 4.320 -0.003 0.000 0.318 107 A C -0.281 177.288 177.584 -0.025 0.000 1.330 107 A CA -0.712 51.303 52.037 -0.037 0.000 0.804 107 A CB 0.429 19.404 19.000 -0.042 0.000 1.135 107 A HN 0.294 nan 8.150 nan 0.000 0.483 108 E N 1.817 122.006 120.200 -0.019 0.000 2.456 108 E HA 0.691 5.039 4.350 -0.003 0.000 0.276 108 E C -1.441 175.169 176.600 0.018 0.000 0.981 108 E CA -1.092 55.296 56.400 -0.020 0.000 0.814 108 E CB 1.386 31.051 29.700 -0.059 0.000 1.382 108 E HN 0.330 nan 8.360 nan 0.000 0.459 109 N N 0.504 119.234 118.700 0.051 0.000 2.284 109 N HA 0.258 4.997 4.740 -0.003 0.000 0.289 109 N C -1.515 174.104 175.510 0.181 0.000 1.179 109 N CA -0.639 52.472 53.050 0.101 0.000 0.774 109 N CB 1.430 39.975 38.487 0.097 0.000 1.548 109 N HN 0.505 nan 8.380 nan 0.000 0.473 110 D N 0.577 121.097 120.400 0.200 0.000 2.383 110 D HA -0.094 4.544 4.640 -0.003 0.000 0.233 110 D C 1.559 178.073 176.300 0.358 0.000 1.233 110 D CA -0.252 53.907 54.000 0.265 0.000 0.881 110 D CB 0.738 41.694 40.800 0.259 0.000 1.212 110 D HN 0.397 nan 8.370 nan 0.000 0.467 111 L N 1.047 122.493 121.223 0.372 0.000 2.127 111 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 111 L C 1.744 178.648 176.870 0.057 0.000 1.089 111 L CA 1.671 56.520 54.840 0.015 0.000 0.757 111 L CB -0.638 41.381 42.059 -0.067 0.000 0.899 111 L HN 0.570 nan 8.230 nan 0.000 0.434 112 Y N -0.008 120.328 120.300 0.060 0.000 2.084 112 Y HA -0.234 4.314 4.550 -0.003 0.000 0.279 112 Y C 2.509 178.455 175.900 0.076 0.000 1.119 112 Y CA 2.468 60.608 58.100 0.067 0.000 1.101 112 Y CB -0.832 37.676 38.460 0.080 0.000 0.989 112 Y HN 0.159 nan 8.280 nan 0.000 0.484 113 T N -0.156 114.572 114.554 0.291 0.000 2.653 113 T HA -0.257 4.091 4.350 -0.003 0.000 0.268 113 T C 1.716 176.443 174.700 0.045 0.000 1.035 113 T CA 2.292 64.490 62.100 0.163 0.000 1.154 113 T CB -0.803 68.186 68.868 0.202 0.000 0.862 113 T HN 0.471 nan 8.240 nan 0.000 0.441 114 T N 1.660 116.248 114.554 0.056 0.000 2.674 114 T HA -0.105 4.243 4.350 -0.003 0.000 0.265 114 T C 2.459 177.115 174.700 -0.075 0.000 1.039 114 T CA 1.548 63.631 62.100 -0.028 0.000 1.150 114 T CB -0.505 68.350 68.868 -0.023 0.000 0.864 114 T HN 0.308 nan 8.240 nan 0.000 0.427 115 S N 0.751 116.419 115.700 -0.053 0.000 2.368 115 S HA 0.041 4.509 4.470 -0.003 0.000 0.225 115 S C 2.007 176.659 174.600 0.087 0.000 1.030 115 S CA 0.775 59.027 58.200 0.087 0.000 0.999 115 S CB -0.374 62.863 63.200 0.062 0.000 0.844 115 S HN 0.419 nan 8.310 nan 0.000 0.459 116 I N 1.085 121.599 120.570 -0.094 0.000 2.546 116 I HA -0.053 4.116 4.170 -0.003 0.000 0.255 116 I C 2.395 178.514 176.117 0.004 0.000 1.163 116 I CA 0.808 62.044 61.300 -0.105 0.000 1.457 116 I CB -0.041 37.768 38.000 -0.319 0.000 1.092 116 I HN 0.151 nan 8.210 nan 0.000 0.434 117 R N -0.012 120.509 120.500 0.035 0.000 2.240 117 R HA -0.162 4.176 4.340 -0.003 0.000 0.203 117 R C 2.119 178.492 176.300 0.122 0.000 1.011 117 R CA 0.940 57.079 56.100 0.064 0.000 1.007 117 R CB -0.256 30.076 30.300 0.054 0.000 0.911 117 R HN 0.387 nan 8.270 nan 0.000 0.468 118 F N 1.122 121.088 119.950 0.028 0.000 2.234 118 F HA 0.047 4.572 4.527 -0.003 0.000 0.296 118 F C 2.420 178.280 175.800 0.099 0.000 1.089 118 F CA 1.038 59.091 58.000 0.089 0.000 1.343 118 F CB -0.038 39.067 39.000 0.176 0.000 1.040 118 F HN -0.116 nan 8.300 nan 0.000 0.498 119 R N 0.613 121.234 120.500 0.202 0.000 2.061 119 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 119 R C 2.248 178.538 176.300 -0.018 0.000 1.140 119 R CA 2.097 58.244 56.100 0.078 0.000 0.940 119 R CB -0.644 29.718 30.300 0.102 0.000 0.839 119 R HN 0.386 nan 8.270 nan 0.000 0.429 120 L N 0.741 121.983 121.223 0.033 0.000 2.012 120 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 120 L C 2.473 179.428 176.870 0.141 0.000 1.073 120 L CA 1.353 56.251 54.840 0.097 0.000 0.748 120 L CB -0.498 41.622 42.059 0.101 0.000 0.891 120 L HN 0.315 nan 8.230 nan 0.000 0.431 121 L N -1.059 120.197 121.223 0.055 0.000 2.217 121 L HA -0.103 4.236 4.340 -0.003 0.000 0.211 121 L C 2.818 179.707 176.870 0.032 0.000 1.107 121 L CA 0.581 55.481 54.840 0.099 0.000 0.783 121 L CB -0.472 41.580 42.059 -0.012 0.000 0.919 121 L HN 0.215 nan 8.230 nan 0.000 0.442 122 R N 0.165 120.555 120.500 -0.184 0.000 2.119 122 R HA -0.114 4.224 4.340 -0.003 0.000 0.222 122 R C 2.012 178.199 176.300 -0.188 0.000 1.088 122 R CA 0.898 56.834 56.100 -0.274 0.000 0.984 122 R CB -0.279 29.684 30.300 -0.563 0.000 0.884 122 R HN 0.467 nan 8.270 nan 0.000 0.447 123 E N 0.283 120.374 120.200 -0.182 0.000 2.077 123 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 123 E C 0.595 176.982 176.600 -0.355 0.000 0.989 123 E CA 0.993 57.210 56.400 -0.304 0.000 0.800 123 E CB 0.062 29.578 29.700 -0.307 0.000 0.746 123 E HN 0.414 nan 8.360 nan 0.000 0.452 124 H N -1.119 117.911 119.070 -0.068 0.000 2.610 124 H HA 0.160 4.715 4.556 -0.003 0.000 0.302 124 H C 0.937 176.117 175.328 -0.247 0.000 1.063 124 H CA 0.642 56.654 56.048 -0.061 0.000 1.159 124 H CB 0.702 30.510 29.762 0.077 0.000 1.427 124 H HN 0.473 nan 8.280 nan 0.000 0.553 125 G N 0.657 109.376 108.800 -0.136 0.000 2.179 125 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 125 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 125 G C -0.152 174.546 174.900 -0.336 0.000 0.977 125 G CA -0.209 44.766 45.100 -0.209 0.000 0.641 125 G HN 0.416 nan 8.290 nan 0.000 0.533 126 Y N 1.229 121.381 120.300 -0.247 0.000 2.436 126 Y HA 0.368 4.916 4.550 -0.003 0.000 0.336 126 Y C 0.964 176.647 175.900 -0.360 0.000 1.049 126 Y CA -0.347 57.449 58.100 -0.506 0.000 1.294 126 Y CB 0.432 38.360 38.460 -0.886 0.000 1.179 126 Y HN 0.155 nan 8.280 nan 0.000 0.520 127 N N 2.210 120.850 118.700 -0.101 0.000 3.059 127 N HA 0.063 4.801 4.740 -0.003 0.000 0.321 127 N C -0.901 174.711 175.510 0.170 0.000 1.224 127 N CA -0.055 53.021 53.050 0.044 0.000 1.197 127 N CB -0.283 38.257 38.487 0.089 0.000 1.453 127 N HN 0.269 nan 8.380 nan 0.000 0.544 128 V N 0.210 120.208 119.914 0.140 0.000 2.655 128 V HA 0.037 4.155 4.120 -0.003 0.000 0.300 128 V C 0.897 177.174 176.094 0.305 0.000 1.044 128 V CA -0.290 62.158 62.300 0.247 0.000 1.095 128 V CB 1.256 33.194 31.823 0.192 0.000 0.952 128 V HN 0.419 nan 8.190 nan 0.000 0.485 129 S N 2.966 118.850 115.700 0.306 0.000 2.562 129 S HA 0.092 4.561 4.470 -0.003 0.000 0.275 129 S C 1.324 176.136 174.600 0.354 0.000 1.281 129 S CA -0.371 57.999 58.200 0.284 0.000 1.045 129 S CB 0.632 63.942 63.200 0.183 0.000 0.962 129 S HN 1.087 nan 8.310 nan 0.000 0.503 130 C N 2.680 122.175 119.300 0.326 0.000 2.421 130 C HA 0.008 4.466 4.460 -0.003 0.000 0.296 130 C C 1.609 176.749 174.990 0.250 0.000 1.470 130 C CA 0.731 59.923 59.018 0.290 0.000 1.779 130 C CB -1.823 26.029 27.740 0.187 0.000 1.715 130 C HN 0.939 nan 8.230 nan 0.000 0.564 131 D N 1.788 122.297 120.400 0.182 0.000 2.349 131 D HA -0.070 4.568 4.640 -0.003 0.000 0.215 131 D C 1.756 178.108 176.300 0.087 0.000 1.016 131 D CA 1.065 55.140 54.000 0.125 0.000 0.870 131 D CB -0.772 40.080 40.800 0.087 0.000 0.917 131 D HN 0.513 nan 8.370 nan 0.000 0.524 132 V N -2.314 117.621 119.914 0.035 0.000 2.913 132 V HA -0.013 4.105 4.120 -0.003 0.000 0.260 132 V C 1.534 177.545 176.094 -0.138 0.000 1.098 132 V CA 0.855 63.093 62.300 -0.103 0.000 1.121 132 V CB -1.379 30.311 31.823 -0.221 0.000 0.714 132 V HN -0.001 nan 8.190 nan 0.000 0.487 133 F N 1.108 121.114 119.950 0.093 0.000 2.765 133 F HA 0.316 4.841 4.527 -0.003 0.000 0.302 133 F C 1.929 177.847 175.800 0.197 0.000 1.111 133 F CA 0.188 58.287 58.000 0.166 0.000 1.359 133 F CB -0.962 38.015 39.000 -0.037 0.000 1.097 133 F HN 0.172 nan 8.300 nan 0.000 0.577 134 N N 1.069 119.897 118.700 0.215 0.000 2.216 134 N HA -0.145 4.594 4.740 -0.003 0.000 0.183 134 N C 1.361 176.891 175.510 0.034 0.000 1.017 134 N CA 0.668 53.774 53.050 0.094 0.000 0.861 134 N CB -0.125 38.386 38.487 0.040 0.000 0.986 134 N HN 0.320 nan 8.380 nan 0.000 0.428 135 K N 0.194 120.570 120.400 -0.040 0.000 2.699 135 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 135 K C -0.329 175.978 176.600 -0.489 0.000 1.008 135 K CA 0.751 56.873 56.287 -0.276 0.000 1.100 135 K CB -0.292 31.966 32.500 -0.403 0.000 0.878 135 K HN 0.207 nan 8.250 nan 0.000 0.496 136 F N 0.732 120.687 119.950 0.009 0.000 2.817 136 F HA 0.320 4.845 4.527 -0.003 0.000 0.319 136 F C -0.225 175.551 175.800 -0.041 0.000 1.136 136 F CA -0.692 57.335 58.000 0.045 0.000 1.177 136 F CB 0.914 40.007 39.000 0.156 0.000 1.088 136 F HN -0.176 nan 8.300 nan 0.000 0.520 137 K N 1.846 122.241 120.400 -0.008 0.000 2.413 137 K HA 0.250 4.568 4.320 -0.003 0.000 0.257 137 K C -0.798 175.756 176.600 -0.076 0.000 0.946 137 K CA -0.818 55.387 56.287 -0.136 0.000 0.823 137 K CB 1.596 33.953 32.500 -0.237 0.000 1.109 137 K HN 0.029 nan 8.250 nan 0.000 0.427 138 D N 1.320 121.690 120.400 -0.050 0.000 2.362 138 D HA -0.126 4.512 4.640 -0.003 0.000 0.238 138 D C 0.899 177.175 176.300 -0.039 0.000 1.212 138 D CA -0.022 53.962 54.000 -0.028 0.000 0.902 138 D CB 0.648 41.449 40.800 0.001 0.000 1.180 138 D HN 0.603 nan 8.370 nan 0.000 0.445 139 E N -0.625 119.559 120.200 -0.027 0.000 2.273 139 E HA -0.320 4.028 4.350 -0.003 0.000 0.198 139 E C 1.300 177.885 176.600 -0.026 0.000 1.002 139 E CA 1.122 57.506 56.400 -0.026 0.000 0.828 139 E CB 0.118 29.808 29.700 -0.017 0.000 0.747 139 E HN 0.398 nan 8.360 nan 0.000 0.491 140 Q N -1.111 118.677 119.800 -0.022 0.000 2.245 140 Q HA 0.068 4.406 4.340 -0.003 0.000 0.201 140 Q C 1.441 177.423 176.000 -0.029 0.000 0.955 140 Q CA 1.182 56.976 55.803 -0.016 0.000 0.870 140 Q CB 0.419 29.157 28.738 -0.000 0.000 0.945 140 Q HN 0.446 nan 8.270 nan 0.000 0.461 141 G N -0.687 108.079 108.800 -0.057 0.000 2.192 141 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.193 141 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.193 141 G C -0.196 174.622 174.900 -0.138 0.000 0.999 141 G CA -0.182 44.864 45.100 -0.091 0.000 0.659 141 G HN 0.245 nan 8.290 nan 0.000 0.503 142 N N -0.017 118.622 118.700 -0.101 0.000 2.404 142 N HA 0.648 5.387 4.740 -0.003 0.000 0.297 142 N C -0.448 174.989 175.510 -0.121 0.000 1.163 142 N CA -0.670 52.338 53.050 -0.069 0.000 0.864 142 N CB 0.698 39.224 38.487 0.065 0.000 1.247 142 N HN -0.011 nan 8.380 nan 0.000 0.510 143 F N 1.282 121.228 119.950 -0.006 0.000 2.543 143 F HA 0.076 4.601 4.527 -0.003 0.000 0.375 143 F C 1.567 177.389 175.800 0.037 0.000 1.075 143 F CA 0.048 57.993 58.000 -0.092 0.000 1.225 143 F CB 0.345 39.025 39.000 -0.534 0.000 1.099 143 F HN 0.040 nan 8.300 nan 0.000 0.561 144 K N 1.857 122.377 120.400 0.201 0.000 2.542 144 K HA -0.051 4.267 4.320 -0.003 0.000 0.276 144 K C 1.075 177.789 176.600 0.191 0.000 0.963 144 K CA 0.170 56.554 56.287 0.162 0.000 0.975 144 K CB 0.275 32.858 32.500 0.138 0.000 0.901 144 K HN 0.636 nan 8.250 nan 0.000 0.506 145 S N 0.588 116.372 115.700 0.140 0.000 2.446 145 S HA -0.106 4.362 4.470 -0.003 0.000 0.225 145 S C 1.905 176.562 174.600 0.094 0.000 1.016 145 S CA 1.085 59.356 58.200 0.119 0.000 0.943 145 S CB -0.043 63.210 63.200 0.088 0.000 0.786 145 S HN 0.780 nan 8.310 nan 0.000 0.508 146 S N 1.285 117.045 115.700 0.100 0.000 2.469 146 S HA -0.038 4.431 4.470 -0.003 0.000 0.238 146 S C 1.667 176.338 174.600 0.118 0.000 0.998 146 S CA 0.716 58.972 58.200 0.094 0.000 0.957 146 S CB -0.475 62.780 63.200 0.092 0.000 0.764 146 S HN 0.267 nan 8.310 nan 0.000 0.514 147 V N 2.673 122.677 119.914 0.150 0.000 2.346 147 V HA -0.104 4.014 4.120 -0.003 0.000 0.244 147 V C 3.130 179.288 176.094 0.106 0.000 1.037 147 V CA 1.976 64.368 62.300 0.154 0.000 1.029 147 V CB -1.353 30.572 31.823 0.169 0.000 0.663 147 V HN 0.858 nan 8.190 nan 0.000 0.454 148 T N -2.432 112.160 114.554 0.063 0.000 2.946 148 T HA -0.179 4.170 4.350 -0.003 0.000 0.271 148 T C 1.796 176.431 174.700 -0.108 0.000 1.104 148 T CA 1.952 63.934 62.100 -0.195 0.000 1.114 148 T CB -0.293 68.287 68.868 -0.479 0.000 0.867 148 T HN 0.398 nan 8.240 nan 0.000 0.513 149 S N 0.952 116.646 115.700 -0.010 0.000 2.412 149 S HA 0.080 4.548 4.470 -0.003 0.000 0.223 149 S C 0.810 175.431 174.600 0.036 0.000 1.048 149 S CA 0.087 58.295 58.200 0.013 0.000 0.954 149 S CB -0.375 62.841 63.200 0.027 0.000 0.840 149 S HN 0.570 nan 8.310 nan 0.000 0.503 150 D N 2.511 122.946 120.400 0.058 0.000 2.389 150 D HA 0.031 4.669 4.640 -0.003 0.000 0.278 150 D C 0.920 177.266 176.300 0.077 0.000 1.398 150 D CA 0.078 54.122 54.000 0.073 0.000 1.090 150 D CB 0.307 41.167 40.800 0.101 0.000 1.108 150 D HN -0.035 nan 8.370 nan 0.000 0.532 151 V N 4.858 124.811 119.914 0.065 0.000 2.548 151 V HA -0.158 3.961 4.120 -0.003 0.000 0.249 151 V C 2.576 178.729 176.094 0.097 0.000 1.055 151 V CA 1.205 63.547 62.300 0.070 0.000 1.065 151 V CB -0.338 31.517 31.823 0.053 0.000 0.681 151 V HN 0.474 nan 8.190 nan 0.000 0.462 152 R N 0.446 121.010 120.500 0.107 0.000 2.064 152 R HA -0.073 4.265 4.340 -0.003 0.000 0.228 152 R C 2.539 178.992 176.300 0.256 0.000 1.144 152 R CA 1.544 57.743 56.100 0.166 0.000 0.932 152 R CB -1.061 29.296 30.300 0.094 0.000 0.833 152 R HN 0.542 nan 8.270 nan 0.000 0.429 153 G N 1.060 110.008 108.800 0.248 0.000 2.499 153 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.221 153 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.221 153 G C 1.387 176.364 174.900 0.128 0.000 1.109 153 G CA 0.553 45.792 45.100 0.232 0.000 0.749 153 G HN 0.171 nan 8.290 nan 0.000 0.568 154 L N -0.760 120.538 121.223 0.124 0.000 2.240 154 L HA 0.103 4.441 4.340 -0.003 0.000 0.211 154 L C 2.558 179.509 176.870 0.136 0.000 1.106 154 L CA 0.121 55.028 54.840 0.111 0.000 0.793 154 L CB -0.113 42.018 42.059 0.119 0.000 0.927 154 L HN 0.232 nan 8.230 nan 0.000 0.446 155 L N -0.447 120.869 121.223 0.155 0.000 2.095 155 L HA -0.073 4.266 4.340 -0.003 0.000 0.204 155 L C 2.452 179.444 176.870 0.204 0.000 1.080 155 L CA 1.637 56.593 54.840 0.193 0.000 0.759 155 L CB -0.587 41.579 42.059 0.178 0.000 0.914 155 L HN 0.073 nan 8.230 nan 0.000 0.439 156 E N -0.297 119.989 120.200 0.144 0.000 2.085 156 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 156 E C 2.146 178.786 176.600 0.068 0.000 0.994 156 E CA 1.270 57.703 56.400 0.054 0.000 0.801 156 E CB -0.609 29.032 29.700 -0.098 0.000 0.743 156 E HN 0.386 nan 8.360 nan 0.000 0.453 157 L N 0.036 121.296 121.223 0.061 0.000 2.275 157 L HA -0.130 4.209 4.340 -0.003 0.000 0.215 157 L C 2.157 179.036 176.870 0.014 0.000 1.119 157 L CA 1.369 56.207 54.840 -0.003 0.000 0.790 157 L CB -0.517 41.489 42.059 -0.088 0.000 0.919 157 L HN 0.138 nan 8.230 nan 0.000 0.443 158 Y N -0.813 119.483 120.300 -0.007 0.000 2.153 158 Y HA -0.216 4.332 4.550 -0.003 0.000 0.289 158 Y C 2.504 178.469 175.900 0.107 0.000 1.127 158 Y CA 1.521 59.637 58.100 0.026 0.000 1.131 158 Y CB 0.026 38.527 38.460 0.069 0.000 0.995 158 Y HN 0.195 nan 8.280 nan 0.000 0.505 159 Q N 0.747 120.561 119.800 0.023 0.000 2.002 159 Q HA -0.231 4.108 4.340 -0.003 0.000 0.204 159 Q C 2.573 178.591 176.000 0.030 0.000 0.988 159 Q CA 1.625 57.417 55.803 -0.017 0.000 0.843 159 Q CB -1.252 27.506 28.738 0.033 0.000 0.908 159 Q HN 0.642 nan 8.270 nan 0.000 0.420 160 A N 1.428 124.286 122.820 0.064 0.000 1.997 160 A HA -0.240 4.079 4.320 -0.003 0.000 0.221 160 A C 2.321 179.953 177.584 0.081 0.000 1.172 160 A CA 2.379 54.519 52.037 0.171 0.000 0.645 160 A CB -0.732 18.402 19.000 0.222 0.000 0.813 160 A HN 0.512 nan 8.150 nan 0.000 0.454 161 S N -2.229 113.390 115.700 -0.135 0.000 2.522 161 S HA -0.062 4.406 4.470 -0.003 0.000 0.227 161 S C 1.547 175.985 174.600 -0.271 0.000 0.986 161 S CA 0.827 58.860 58.200 -0.277 0.000 0.929 161 S CB -0.687 62.283 63.200 -0.383 0.000 0.769 161 S HN 0.583 nan 8.310 nan 0.000 0.529 162 Y N 0.649 120.835 120.300 -0.190 0.000 2.546 162 Y HA 0.376 4.925 4.550 -0.003 0.000 0.287 162 Y C 1.374 177.223 175.900 -0.084 0.000 1.158 162 Y CA 0.144 58.125 58.100 -0.197 0.000 1.307 162 Y CB -0.003 38.273 38.460 -0.307 0.000 1.036 162 Y HN 0.275 nan 8.280 nan 0.000 0.532 163 L N 0.275 121.573 121.223 0.125 0.000 2.611 163 L HA 0.082 4.420 4.340 -0.003 0.000 0.229 163 L C 1.181 178.138 176.870 0.145 0.000 1.137 163 L CA 0.099 55.008 54.840 0.116 0.000 0.901 163 L CB -0.301 41.799 42.059 0.069 0.000 1.098 163 L HN 0.046 nan 8.230 nan 0.000 0.456 164 R N 0.530 121.096 120.500 0.110 0.000 2.643 164 R HA 0.336 4.675 4.340 -0.003 0.000 0.270 164 R C -0.032 176.293 176.300 0.041 0.000 1.061 164 R CA -0.106 56.048 56.100 0.089 0.000 1.107 164 R CB 0.697 30.985 30.300 -0.019 0.000 0.999 164 R HN -0.012 nan 8.270 nan 0.000 0.460 165 V N -0.198 119.741 119.914 0.041 0.000 3.485 165 V HA 0.433 4.551 4.120 -0.003 0.000 0.293 165 V C 0.178 176.221 176.094 -0.085 0.000 1.253 165 V CA -0.983 61.299 62.300 -0.031 0.000 0.991 165 V CB 0.455 32.308 31.823 0.050 0.000 1.252 165 V HN 0.915 nan 8.190 nan 0.000 0.473 166 H N -0.326 118.788 119.070 0.074 0.000 2.730 166 H HA 0.489 5.044 4.556 -0.003 0.000 0.376 166 H C 1.402 176.766 175.328 0.060 0.000 1.299 166 H CA 1.160 57.245 56.048 0.061 0.000 1.447 166 H CB 0.135 29.929 29.762 0.054 0.000 1.493 166 H HN 1.378 nan 8.280 nan 0.000 0.619 167 G N 0.949 109.874 108.800 0.208 0.000 2.390 167 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.299 167 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.299 167 G C -0.217 174.741 174.900 0.097 0.000 1.002 167 G CA 0.721 45.896 45.100 0.124 0.000 0.979 167 G HN 0.723 nan 8.290 nan 0.000 0.513 168 E N 0.170 120.418 120.200 0.080 0.000 3.898 168 E HA 0.108 4.456 4.350 -0.003 0.000 0.219 168 E C 0.710 177.322 176.600 0.020 0.000 1.207 168 E CA -0.106 56.327 56.400 0.055 0.000 1.240 168 E CB 0.334 30.072 29.700 0.063 0.000 1.239 168 E HN 0.564 nan 8.360 nan 0.000 0.422 169 D N 1.237 121.652 120.400 0.025 0.000 2.221 169 D HA -0.215 4.423 4.640 -0.003 0.000 0.204 169 D C 1.821 178.116 176.300 -0.009 0.000 0.982 169 D CA 0.697 54.704 54.000 0.012 0.000 0.857 169 D CB 0.192 41.003 40.800 0.018 0.000 0.934 169 D HN 0.398 nan 8.370 nan 0.000 0.475 170 I N 0.314 120.872 120.570 -0.019 0.000 2.423 170 I HA -0.239 3.929 4.170 -0.003 0.000 0.254 170 I C 2.021 178.096 176.117 -0.070 0.000 1.151 170 I CA 0.893 62.169 61.300 -0.039 0.000 1.421 170 I CB 0.093 38.075 38.000 -0.030 0.000 1.079 170 I HN -0.041 nan 8.210 nan 0.000 0.431 171 L N -0.141 121.001 121.223 -0.135 0.000 2.253 171 L HA -0.053 4.285 4.340 -0.003 0.000 0.205 171 L C 1.978 178.767 176.870 -0.136 0.000 1.078 171 L CA 0.507 55.212 54.840 -0.225 0.000 0.805 171 L CB -0.698 41.186 42.059 -0.292 0.000 0.963 171 L HN 0.152 nan 8.230 nan 0.000 0.459 172 D N 0.546 120.899 120.400 -0.079 0.000 2.280 172 D HA -0.218 4.420 4.640 -0.003 0.000 0.206 172 D C 1.721 178.011 176.300 -0.016 0.000 0.988 172 D CA 1.401 55.372 54.000 -0.048 0.000 0.886 172 D CB 0.228 41.022 40.800 -0.010 0.000 0.914 172 D HN 0.511 nan 8.370 nan 0.000 0.473 173 E N 0.136 120.347 120.200 0.017 0.000 2.079 173 E HA 0.089 4.438 4.350 -0.003 0.000 0.191 173 E C 2.152 178.828 176.600 0.127 0.000 0.961 173 E CA 0.394 56.859 56.400 0.109 0.000 0.823 173 E CB 0.003 29.811 29.700 0.180 0.000 0.789 173 E HN 0.085 nan 8.360 nan 0.000 0.459 174 A N 1.304 124.159 122.820 0.058 0.000 2.084 174 A HA -0.208 4.111 4.320 -0.003 0.000 0.221 174 A C 2.131 179.663 177.584 -0.086 0.000 1.161 174 A CA 1.064 53.011 52.037 -0.150 0.000 0.653 174 A CB -0.478 18.348 19.000 -0.291 0.000 0.802 174 A HN 0.270 nan 8.150 nan 0.000 0.457 175 I N -0.322 120.202 120.570 -0.077 0.000 2.162 175 I HA -0.129 4.039 4.170 -0.003 0.000 0.238 175 I C 2.441 178.592 176.117 0.056 0.000 1.076 175 I CA 2.168 63.432 61.300 -0.059 0.000 1.353 175 I CB -0.710 37.162 38.000 -0.212 0.000 1.063 175 I HN 0.209 nan 8.210 nan 0.000 0.408 176 S N 0.727 116.457 115.700 0.050 0.000 2.359 176 S HA -0.224 4.244 4.470 -0.003 0.000 0.224 176 S C 1.849 176.499 174.600 0.084 0.000 1.035 176 S CA 1.872 60.111 58.200 0.066 0.000 1.018 176 S CB -0.908 62.331 63.200 0.065 0.000 0.876 176 S HN 0.569 nan 8.310 nan 0.000 0.448 177 F N 2.799 122.717 119.950 -0.054 0.000 1.990 177 F HA -0.287 4.238 4.527 -0.003 0.000 0.297 177 F C 2.819 178.580 175.800 -0.065 0.000 1.199 177 F CA 2.383 60.318 58.000 -0.109 0.000 1.184 177 F CB -1.214 37.624 39.000 -0.270 0.000 0.956 177 F HN 0.298 nan 8.300 nan 0.000 0.503 178 T N -2.443 112.317 114.554 0.345 0.000 2.802 178 T HA -0.252 4.096 4.350 -0.003 0.000 0.269 178 T C 1.710 176.424 174.700 0.024 0.000 1.062 178 T CA 1.938 64.176 62.100 0.230 0.000 1.133 178 T CB -1.409 67.604 68.868 0.242 0.000 0.852 178 T HN 0.432 nan 8.240 nan 0.000 0.485 179 T N 0.865 115.428 114.554 0.014 0.000 2.857 179 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 179 T C 1.680 176.323 174.700 -0.096 0.000 1.048 179 T CA 1.160 63.213 62.100 -0.078 0.000 1.139 179 T CB -0.471 68.406 68.868 0.015 0.000 0.874 179 T HN 0.626 nan 8.240 nan 0.000 0.455 180 H N 1.620 120.552 119.070 -0.229 0.000 2.253 180 H HA -0.118 4.436 4.556 -0.003 0.000 0.296 180 H C 1.944 177.072 175.328 -0.332 0.000 1.067 180 H CA 2.084 57.933 56.048 -0.331 0.000 1.245 180 H CB -0.761 28.691 29.762 -0.518 0.000 1.364 180 H HN 0.498 nan 8.280 nan 0.000 0.494 181 H N -0.161 118.920 119.070 0.018 0.000 2.560 181 H HA -0.008 4.547 4.556 -0.003 0.000 0.283 181 H C 2.383 177.661 175.328 -0.083 0.000 1.028 181 H CA 0.714 56.747 56.048 -0.025 0.000 1.221 181 H CB 0.301 29.971 29.762 -0.153 0.000 1.363 181 H HN 0.259 nan 8.280 nan 0.000 0.594 182 L N -1.562 119.643 121.223 -0.029 0.000 2.269 182 L HA -0.032 4.306 4.340 -0.003 0.000 0.200 182 L C 2.395 179.207 176.870 -0.095 0.000 1.069 182 L CA 0.262 55.060 54.840 -0.069 0.000 0.804 182 L CB -0.201 41.769 42.059 -0.148 0.000 0.987 182 L HN 0.114 nan 8.230 nan 0.000 0.468 183 S N 0.868 116.488 115.700 -0.133 0.000 2.369 183 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 183 S C 1.899 176.430 174.600 -0.115 0.000 1.043 183 S CA 1.860 59.984 58.200 -0.126 0.000 1.074 183 S CB -0.471 62.637 63.200 -0.152 0.000 0.962 183 S HN 0.294 nan 8.310 nan 0.000 0.433 184 L N 0.478 121.606 121.223 -0.159 0.000 2.201 184 L HA 0.059 4.397 4.340 -0.003 0.000 0.212 184 L C 2.228 179.065 176.870 -0.055 0.000 1.105 184 L CA 1.072 55.833 54.840 -0.132 0.000 0.775 184 L CB -0.521 41.414 42.059 -0.207 0.000 0.913 184 L HN 0.275 nan 8.230 nan 0.000 0.440 185 A N -0.632 122.171 122.820 -0.028 0.000 2.307 185 A HA 0.215 4.533 4.320 -0.003 0.000 0.218 185 A C 2.137 179.721 177.584 0.001 0.000 1.228 185 A CA 0.010 52.049 52.037 0.003 0.000 0.857 185 A CB -0.228 18.790 19.000 0.029 0.000 0.897 185 A HN 0.121 nan 8.150 nan 0.000 0.495 186 V N 0.046 119.952 119.914 -0.013 0.000 2.237 186 V HA -0.279 3.840 4.120 -0.003 0.000 0.245 186 V C 3.081 179.181 176.094 0.010 0.000 1.046 186 V CA 2.142 64.441 62.300 -0.002 0.000 1.007 186 V CB -1.082 30.735 31.823 -0.010 0.000 0.638 186 V HN 0.604 nan 8.190 nan 0.000 0.445 187 A N 0.757 123.579 122.820 0.003 0.000 1.884 187 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 187 A C 2.127 179.720 177.584 0.015 0.000 1.197 187 A CA 2.465 54.507 52.037 0.008 0.000 0.637 187 A CB -0.933 18.067 19.000 0.000 0.000 0.827 187 A HN 0.756 nan 8.150 nan 0.000 0.450 188 S N -0.884 114.824 115.700 0.014 0.000 2.871 188 S HA 0.528 4.996 4.470 -0.003 0.000 0.254 188 S C -0.031 174.583 174.600 0.023 0.000 1.088 188 S CA -0.300 57.910 58.200 0.018 0.000 1.166 188 S CB -0.751 62.459 63.200 0.016 0.000 0.826 188 S HN 0.324 nan 8.310 nan 0.000 0.471 189 L N 1.111 122.351 121.223 0.028 0.000 2.346 189 L HA 0.554 4.892 4.340 -0.003 0.000 0.274 189 L C -0.977 175.921 176.870 0.046 0.000 1.007 189 L CA -0.831 54.029 54.840 0.034 0.000 0.818 189 L CB 1.758 43.837 42.059 0.033 0.000 1.284 189 L HN 0.088 nan 8.230 nan 0.000 0.424 190 D N 0.601 121.029 120.400 0.047 0.000 2.280 190 D HA 0.206 4.844 4.640 -0.003 0.000 0.236 190 D C -0.194 176.157 176.300 0.086 0.000 1.082 190 D CA -0.276 53.764 54.000 0.066 0.000 0.834 190 D CB 0.914 41.744 40.800 0.051 0.000 1.100 190 D HN 0.341 nan 8.370 nan 0.000 0.486 191 H N 2.579 121.658 119.070 0.016 0.000 3.163 191 H HA -0.051 4.503 4.556 -0.003 0.000 0.321 191 H C -1.290 174.045 175.328 0.011 0.000 1.006 191 H CA -0.328 55.729 56.048 0.014 0.000 1.344 191 H CB 0.783 30.547 29.762 0.003 0.000 1.272 191 H HN 0.279 nan 8.280 nan 0.000 0.594 192 P HA -0.042 nan 4.420 nan 0.000 0.240 192 P C 1.486 178.574 177.300 -0.352 0.000 1.190 192 P CA 0.035 62.684 63.100 -0.752 0.000 0.781 192 P CB 0.263 31.706 31.700 -0.428 0.000 0.931 193 L N 1.332 122.481 121.223 -0.124 0.000 2.051 193 L HA -0.232 4.107 4.340 -0.003 0.000 0.214 193 L C 2.113 178.979 176.870 -0.006 0.000 1.076 193 L CA 2.526 57.352 54.840 -0.023 0.000 0.758 193 L CB -1.516 40.553 42.059 0.016 0.000 0.890 193 L HN 0.034 nan 8.230 nan 0.000 0.433 194 S N -1.559 114.135 115.700 -0.010 0.000 2.399 194 S HA -0.215 4.254 4.470 -0.003 0.000 0.231 194 S C 1.890 176.520 174.600 0.049 0.000 1.022 194 S CA 1.059 59.279 58.200 0.033 0.000 0.983 194 S CB -0.552 62.687 63.200 0.065 0.000 0.803 194 S HN 0.605 nan 8.310 nan 0.000 0.480 195 E N 1.738 121.942 120.200 0.006 0.000 2.072 195 E HA -0.044 4.305 4.350 -0.003 0.000 0.190 195 E C 2.027 178.724 176.600 0.162 0.000 0.982 195 E CA 1.309 57.755 56.400 0.076 0.000 0.803 195 E CB -0.443 29.250 29.700 -0.011 0.000 0.755 195 E HN 0.705 nan 8.360 nan 0.000 0.453 196 E N -0.471 119.799 120.200 0.116 0.000 2.038 196 E HA -0.179 4.169 4.350 -0.003 0.000 0.195 196 E C 2.006 178.713 176.600 0.179 0.000 1.000 196 E CA 1.773 58.294 56.400 0.203 0.000 0.803 196 E CB 0.032 29.840 29.700 0.180 0.000 0.750 196 E HN 0.183 nan 8.360 nan 0.000 0.448 197 V N 0.974 120.952 119.914 0.107 0.000 2.261 197 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 197 V C 2.604 178.717 176.094 0.032 0.000 1.047 197 V CA 2.045 64.375 62.300 0.050 0.000 1.015 197 V CB -0.870 30.963 31.823 0.018 0.000 0.642 197 V HN 0.420 nan 8.190 nan 0.000 0.446 198 S N -0.246 115.493 115.700 0.064 0.000 2.382 198 S HA -0.311 4.157 4.470 -0.003 0.000 0.228 198 S C 2.018 176.663 174.600 0.075 0.000 1.027 198 S CA 1.997 60.229 58.200 0.053 0.000 0.991 198 S CB -0.651 62.592 63.200 0.071 0.000 0.823 198 S HN 0.785 nan 8.310 nan 0.000 0.469 199 H N 1.614 120.713 119.070 0.049 0.000 2.326 199 H HA 0.271 4.825 4.556 -0.003 0.000 0.301 199 H C 2.242 177.559 175.328 -0.018 0.000 1.081 199 H CA 1.576 57.627 56.048 0.005 0.000 1.334 199 H CB -0.790 28.956 29.762 -0.027 0.000 1.385 199 H HN 0.483 nan 8.280 nan 0.000 0.504 200 A N 0.255 123.113 122.820 0.062 0.000 2.032 200 A HA -0.142 4.176 4.320 -0.003 0.000 0.221 200 A C 2.326 179.961 177.584 0.084 0.000 1.165 200 A CA 1.655 53.748 52.037 0.092 0.000 0.645 200 A CB -0.758 18.353 19.000 0.185 0.000 0.807 200 A HN 0.505 nan 8.150 nan 0.000 0.453 201 L N -1.259 119.926 121.223 -0.063 0.000 2.202 201 L HA -0.052 4.286 4.340 -0.003 0.000 0.205 201 L C 2.423 179.275 176.870 -0.031 0.000 1.083 201 L CA 1.052 55.842 54.840 -0.084 0.000 0.790 201 L CB -0.207 41.773 42.059 -0.131 0.000 0.942 201 L HN 0.273 nan 8.230 nan 0.000 0.452 202 K N -0.351 119.987 120.400 -0.102 0.000 2.148 202 K HA -0.105 4.214 4.320 -0.003 0.000 0.204 202 K C 0.522 177.018 176.600 -0.173 0.000 1.050 202 K CA 0.701 56.913 56.287 -0.124 0.000 0.942 202 K CB 0.096 32.506 32.500 -0.150 0.000 0.724 202 K HN 0.048 nan 8.250 nan 0.000 0.446 203 Q N 0.754 120.392 119.800 -0.271 0.000 2.444 203 Q HA 0.075 4.413 4.340 -0.003 0.000 0.239 203 Q C -1.161 174.662 176.000 -0.295 0.000 0.853 203 Q CA -0.321 55.297 55.803 -0.310 0.000 0.856 203 Q CB 1.451 29.927 28.738 -0.437 0.000 1.413 203 Q HN 0.144 nan 8.270 nan 0.000 0.437 204 S N 3.062 118.517 115.700 -0.409 0.000 2.589 204 S HA 0.314 4.782 4.470 -0.003 0.000 0.265 204 S C 1.169 175.520 174.600 -0.416 0.000 1.342 204 S CA -0.442 57.400 58.200 -0.596 0.000 1.005 204 S CB 0.522 62.758 63.200 -1.607 0.000 0.909 204 S HN 0.717 nan 8.310 nan 0.000 0.555 205 I N 0.591 120.964 120.570 -0.329 0.000 2.235 205 I HA -0.076 4.093 4.170 -0.003 0.000 0.241 205 I C 2.860 178.836 176.117 -0.236 0.000 1.085 205 I CA 1.378 62.553 61.300 -0.209 0.000 1.378 205 I CB -0.438 37.477 38.000 -0.141 0.000 1.076 205 I HN 0.769 nan 8.210 nan 0.000 0.415 206 R N 1.675 121.999 120.500 -0.293 0.000 2.139 206 R HA -0.142 4.196 4.340 -0.003 0.000 0.243 206 R C 1.931 178.088 176.300 -0.239 0.000 1.145 206 R CA 1.653 57.616 56.100 -0.229 0.000 0.976 206 R CB -0.194 29.994 30.300 -0.186 0.000 0.866 206 R HN 0.276 nan 8.270 nan 0.000 0.449 207 R N -0.397 119.858 120.500 -0.408 0.000 2.362 207 R HA 0.227 4.565 4.340 -0.003 0.000 0.227 207 R C 0.275 176.481 176.300 -0.157 0.000 0.905 207 R CA 0.291 56.151 56.100 -0.399 0.000 1.067 207 R CB 1.160 30.994 30.300 -0.777 0.000 1.078 207 R HN 0.233 nan 8.270 nan 0.000 0.516 208 G N 0.803 109.519 108.800 -0.139 0.000 2.420 208 G HA2 0.324 4.283 3.960 -0.003 0.000 0.284 208 G HA3 0.324 4.283 3.960 -0.003 0.000 0.284 208 G C -0.258 174.643 174.900 0.002 0.000 1.177 208 G CA -0.648 44.422 45.100 -0.049 0.000 0.841 208 G HN 0.045 nan 8.290 nan 0.000 0.527 209 L N 2.750 123.994 121.223 0.036 0.000 2.477 209 L HA 0.088 4.426 4.340 -0.003 0.000 0.272 209 L C -1.084 175.784 176.870 -0.003 0.000 1.157 209 L CA -1.272 53.579 54.840 0.018 0.000 0.889 209 L CB 1.722 43.788 42.059 0.011 0.000 1.158 209 L HN 0.438 nan 8.230 nan 0.000 0.473 210 P HA -0.149 nan 4.420 nan 0.000 0.218 210 P C 1.301 178.525 177.300 -0.125 0.000 1.146 210 P CA 1.187 64.257 63.100 -0.051 0.000 0.813 210 P CB 0.088 31.784 31.700 -0.006 0.000 0.778 211 R N -0.687 119.707 120.500 -0.177 0.000 2.100 211 R HA 0.024 4.362 4.340 -0.003 0.000 0.220 211 R C 1.980 178.323 176.300 0.070 0.000 1.091 211 R CA 0.807 56.813 56.100 -0.157 0.000 0.986 211 R CB -0.723 29.421 30.300 -0.261 0.000 0.888 211 R HN 0.095 nan 8.270 nan 0.000 0.444 212 V N 1.439 121.409 119.914 0.094 0.000 2.490 212 V HA -0.190 3.929 4.120 -0.003 0.000 0.250 212 V C 2.070 178.261 176.094 0.160 0.000 1.061 212 V CA 1.620 64.028 62.300 0.181 0.000 1.064 212 V CB -0.293 31.661 31.823 0.219 0.000 0.670 212 V HN 0.248 nan 8.190 nan 0.000 0.461 213 E N 0.141 120.408 120.200 0.113 0.000 2.170 213 E HA 0.004 4.352 4.350 -0.003 0.000 0.191 213 E C 2.375 179.060 176.600 0.142 0.000 0.981 213 E CA 1.183 57.651 56.400 0.112 0.000 0.830 213 E CB -0.373 29.363 29.700 0.059 0.000 0.775 213 E HN 0.545 nan 8.360 nan 0.000 0.470 214 A N 1.865 124.752 122.820 0.113 0.000 1.883 214 A HA -0.241 4.078 4.320 -0.003 0.000 0.217 214 A C 2.241 179.904 177.584 0.132 0.000 1.186 214 A CA 2.033 54.156 52.037 0.144 0.000 0.624 214 A CB -0.452 18.623 19.000 0.125 0.000 0.822 214 A HN 0.102 nan 8.150 nan 0.000 0.444 215 R N -0.435 120.132 120.500 0.111 0.000 2.097 215 R HA -0.223 4.115 4.340 -0.003 0.000 0.236 215 R C 2.266 178.557 176.300 -0.015 0.000 1.135 215 R CA 2.408 58.468 56.100 -0.068 0.000 0.934 215 R CB -1.031 29.278 30.300 0.016 0.000 0.846 215 R HN 0.752 nan 8.270 nan 0.000 0.431 216 H N -0.888 118.163 119.070 -0.032 0.000 2.352 216 H HA -0.212 4.343 4.556 -0.003 0.000 0.299 216 H C 1.449 176.750 175.328 -0.045 0.000 1.097 216 H CA 2.048 58.045 56.048 -0.085 0.000 1.311 216 H CB -0.501 29.134 29.762 -0.212 0.000 1.377 216 H HN 0.414 nan 8.280 nan 0.000 0.504 217 Y N 0.809 121.183 120.300 0.124 0.000 2.616 217 Y HA -0.021 4.527 4.550 -0.003 0.000 0.296 217 Y C 2.334 178.240 175.900 0.011 0.000 1.154 217 Y CA 0.440 58.589 58.100 0.082 0.000 1.325 217 Y CB -0.284 38.227 38.460 0.085 0.000 1.007 217 Y HN 0.144 nan 8.280 nan 0.000 0.542 218 L N -1.678 119.510 121.223 -0.059 0.000 2.095 218 L HA -0.180 4.159 4.340 -0.003 0.000 0.204 218 L C 2.534 179.298 176.870 -0.177 0.000 1.080 218 L CA 1.207 55.973 54.840 -0.123 0.000 0.759 218 L CB -0.584 41.392 42.059 -0.138 0.000 0.914 218 L HN 0.026 nan 8.230 nan 0.000 0.439 219 S N -0.365 115.211 115.700 -0.206 0.000 2.368 219 S HA -0.248 4.220 4.470 -0.003 0.000 0.226 219 S C 1.904 176.376 174.600 -0.213 0.000 1.044 219 S CA 1.850 59.925 58.200 -0.208 0.000 1.062 219 S CB -0.494 62.553 63.200 -0.254 0.000 0.931 219 S HN 0.438 nan 8.310 nan 0.000 0.440 220 V N -0.050 119.689 119.914 -0.291 0.000 2.719 220 V HA -0.023 4.096 4.120 -0.003 0.000 0.252 220 V C 1.739 177.665 176.094 -0.279 0.000 1.065 220 V CA 1.259 63.405 62.300 -0.258 0.000 1.086 220 V CB -0.686 31.003 31.823 -0.223 0.000 0.700 220 V HN 0.545 nan 8.190 nan 0.000 0.467 221 Y N 1.367 121.324 120.300 -0.571 0.000 2.200 221 Y HA -0.124 4.424 4.550 -0.003 0.000 0.290 221 Y C 2.695 178.325 175.900 -0.449 0.000 1.137 221 Y CA 2.363 60.114 58.100 -0.582 0.000 1.163 221 Y CB -0.362 37.674 38.460 -0.707 0.000 0.988 221 Y HN 0.454 nan 8.280 nan 0.000 0.518 222 Q N 0.461 120.002 119.800 -0.432 0.000 2.181 222 Q HA -0.140 4.198 4.340 -0.003 0.000 0.205 222 Q C 0.169 175.959 176.000 -0.350 0.000 0.980 222 Q CA 1.370 56.828 55.803 -0.575 0.000 0.862 222 Q CB -0.132 28.442 28.738 -0.273 0.000 0.905 222 Q HN 0.386 nan 8.270 nan 0.000 0.429 226 S N 2.190 117.769 115.700 -0.203 0.000 2.319 226 S HA -0.243 4.225 4.470 -0.003 0.000 0.253 226 S C -0.103 174.398 174.600 -0.166 0.000 1.235 226 S CA 1.745 59.855 58.200 -0.150 0.000 1.388 226 S CB -2.186 60.979 63.200 -0.058 0.000 1.723 226 S HN 0.918 nan 8.310 nan 0.000 0.611 227 H N 2.920 121.874 119.070 -0.194 0.000 3.034 227 H HA 0.543 5.097 4.556 -0.003 0.000 0.324 227 H C 0.183 175.438 175.328 -0.121 0.000 1.015 227 H CA 0.509 56.340 56.048 -0.360 0.000 1.429 227 H CB 0.129 29.290 29.762 -1.002 0.000 1.429 227 H HN 0.345 nan 8.280 nan 0.000 0.585 228 N N 2.931 121.746 118.700 0.192 0.000 2.411 228 N HA -0.097 4.641 4.740 -0.003 0.000 0.261 228 N C 0.415 176.112 175.510 0.312 0.000 1.248 228 N CA -0.015 53.164 53.050 0.215 0.000 0.885 228 N CB 0.655 39.340 38.487 0.330 0.000 1.062 228 N HN 0.689 nan 8.380 nan 0.000 0.471 229 K N 3.757 124.259 120.400 0.170 0.000 2.062 229 K HA 0.078 4.396 4.320 -0.003 0.000 0.205 229 K C 1.705 178.436 176.600 0.219 0.000 1.051 229 K CA 1.377 57.791 56.287 0.212 0.000 0.941 229 K CB -0.502 32.059 32.500 0.102 0.000 0.719 229 K HN 0.672 nan 8.250 nan 0.000 0.440 230 A N 1.088 124.015 122.820 0.179 0.000 1.849 230 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 230 A C 2.142 179.875 177.584 0.249 0.000 1.202 230 A CA 1.743 53.884 52.037 0.174 0.000 0.629 230 A CB -1.043 18.027 19.000 0.116 0.000 0.834 230 A HN 0.295 nan 8.150 nan 0.000 0.447 231 L N -1.055 120.338 121.223 0.283 0.000 2.051 231 L HA -0.218 4.120 4.340 -0.003 0.000 0.214 231 L C 2.580 179.670 176.870 0.366 0.000 1.076 231 L CA 2.128 57.159 54.840 0.318 0.000 0.758 231 L CB -0.335 41.936 42.059 0.353 0.000 0.890 231 L HN 0.561 nan 8.230 nan 0.000 0.433 232 L N -0.543 120.914 121.223 0.391 0.000 2.156 232 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 232 L C 2.274 179.279 176.870 0.224 0.000 1.095 232 L CA 1.682 56.716 54.840 0.323 0.000 0.770 232 L CB -0.557 41.651 42.059 0.248 0.000 0.914 232 L HN 0.248 nan 8.230 nan 0.000 0.439 233 E N -1.262 119.075 120.200 0.227 0.000 2.086 233 E HA -0.204 4.144 4.350 -0.003 0.000 0.190 233 E C 2.108 178.831 176.600 0.204 0.000 0.975 233 E CA 0.763 57.270 56.400 0.179 0.000 0.813 233 E CB -0.263 29.530 29.700 0.155 0.000 0.768 233 E HN 0.511 nan 8.360 nan 0.000 0.457 234 F N 1.606 121.630 119.950 0.122 0.000 2.091 234 F HA -0.265 4.260 4.527 -0.003 0.000 0.299 234 F C 2.081 177.993 175.800 0.188 0.000 1.103 234 F CA 2.004 60.066 58.000 0.105 0.000 1.228 234 F CB -0.367 38.671 39.000 0.064 0.000 0.984 234 F HN 0.057 nan 8.300 nan 0.000 0.477 235 A N -0.052 122.950 122.820 0.303 0.000 1.898 235 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 235 A C 2.263 179.944 177.584 0.163 0.000 1.181 235 A CA 1.653 53.833 52.037 0.238 0.000 0.620 235 A CB -0.714 18.442 19.000 0.261 0.000 0.819 235 A HN 0.446 nan 8.150 nan 0.000 0.442 236 K N -0.578 119.901 120.400 0.132 0.000 2.103 236 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 236 K C 1.769 178.449 176.600 0.134 0.000 1.048 236 K CA 1.491 57.841 56.287 0.105 0.000 0.930 236 K CB -0.308 32.235 32.500 0.070 0.000 0.716 236 K HN 0.568 nan 8.250 nan 0.000 0.444 237 I N 0.697 121.324 120.570 0.095 0.000 2.193 237 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 237 I C 2.319 178.475 176.117 0.066 0.000 1.084 237 I CA 1.028 62.377 61.300 0.083 0.000 1.365 237 I CB -0.290 37.775 38.000 0.108 0.000 1.064 237 I HN 0.186 nan 8.210 nan 0.000 0.410 238 D N 0.774 121.192 120.400 0.029 0.000 2.190 238 D HA -0.264 4.374 4.640 -0.003 0.000 0.200 238 D C 2.096 178.470 176.300 0.124 0.000 0.992 238 D CA 1.426 55.452 54.000 0.043 0.000 0.854 238 D CB -0.043 40.799 40.800 0.070 0.000 0.936 238 D HN 0.232 nan 8.370 nan 0.000 0.462 239 F N 1.623 121.606 119.950 0.055 0.000 2.095 239 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 239 F C 2.204 178.036 175.800 0.054 0.000 1.104 239 F CA 1.434 59.475 58.000 0.069 0.000 1.232 239 F CB -0.192 38.848 39.000 0.067 0.000 0.987 239 F HN -0.045 nan 8.300 nan 0.000 0.475 240 N N 0.155 118.985 118.700 0.218 0.000 2.142 240 N HA -0.170 4.568 4.740 -0.003 0.000 0.186 240 N C 2.005 177.536 175.510 0.034 0.000 1.023 240 N CA 1.687 54.810 53.050 0.122 0.000 0.852 240 N CB -0.464 38.093 38.487 0.116 0.000 0.998 240 N HN 0.374 nan 8.380 nan 0.000 0.424 241 M N 0.632 120.230 119.600 -0.004 0.000 2.144 241 M HA -0.155 4.324 4.480 -0.003 0.000 0.260 241 M C 1.988 178.266 176.300 -0.037 0.000 1.067 241 M CA 1.420 56.708 55.300 -0.021 0.000 1.095 241 M CB -0.239 32.283 32.600 -0.130 0.000 1.365 241 M HN 0.117 nan 8.290 nan 0.000 0.406 242 L N -0.890 120.253 121.223 -0.134 0.000 2.202 242 L HA -0.134 4.204 4.340 -0.003 0.000 0.205 242 L C 2.561 179.100 176.870 -0.552 0.000 1.083 242 L CA 0.849 55.483 54.840 -0.343 0.000 0.790 242 L CB -0.537 41.368 42.059 -0.258 0.000 0.942 242 L HN 0.410 nan 8.230 nan 0.000 0.452 243 Q N -0.046 119.559 119.800 -0.326 0.000 2.119 243 Q HA -0.247 4.091 4.340 -0.003 0.000 0.201 243 Q C 2.228 178.226 176.000 -0.003 0.000 0.972 243 Q CA 1.574 57.278 55.803 -0.164 0.000 0.847 243 Q CB -0.110 28.570 28.738 -0.098 0.000 0.903 243 Q HN 0.358 nan 8.270 nan 0.000 0.433 244 F N 1.302 121.178 119.950 -0.124 0.000 2.046 244 F HA -0.260 4.265 4.527 -0.003 0.000 0.297 244 F C 1.886 177.630 175.800 -0.094 0.000 1.123 244 F CA 1.339 59.294 58.000 -0.075 0.000 1.199 244 F CB -0.904 38.056 39.000 -0.066 0.000 0.972 244 F HN 0.237 nan 8.300 nan 0.000 0.474 245 L N 0.932 121.968 121.223 -0.312 0.000 2.010 245 L HA -0.320 4.018 4.340 -0.003 0.000 0.219 245 L C 2.438 179.165 176.870 -0.239 0.000 1.077 245 L CA 2.570 57.184 54.840 -0.377 0.000 0.773 245 L CB -1.640 40.226 42.059 -0.321 0.000 0.892 245 L HN 0.426 nan 8.230 nan 0.000 0.436 246 H N -1.678 117.341 119.070 -0.086 0.000 2.421 246 H HA -0.070 4.485 4.556 -0.003 0.000 0.298 246 H C 2.209 177.442 175.328 -0.158 0.000 1.087 246 H CA 0.722 56.760 56.048 -0.016 0.000 1.330 246 H CB 0.041 29.871 29.762 0.112 0.000 1.388 246 H HN 0.221 nan 8.280 nan 0.000 0.526 247 R N 1.383 121.860 120.500 -0.038 0.000 2.073 247 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 247 R C 2.044 178.258 176.300 -0.143 0.000 1.134 247 R CA 0.954 57.018 56.100 -0.059 0.000 0.952 247 R CB -0.287 30.054 30.300 0.068 0.000 0.850 247 R HN 0.418 nan 8.270 nan 0.000 0.433 248 K N 0.919 121.170 120.400 -0.249 0.000 1.988 248 K HA -0.216 4.103 4.320 -0.003 0.000 0.221 248 K C 2.051 178.549 176.600 -0.170 0.000 1.053 248 K CA 2.029 58.175 56.287 -0.236 0.000 0.959 248 K CB -0.270 32.020 32.500 -0.351 0.000 0.728 248 K HN 0.287 nan 8.250 nan 0.000 0.447 249 E N 0.643 120.745 120.200 -0.164 0.000 2.108 249 E HA -0.262 4.087 4.350 -0.003 0.000 0.203 249 E C 1.982 178.440 176.600 -0.236 0.000 1.022 249 E CA 1.567 57.886 56.400 -0.136 0.000 0.823 249 E CB -0.227 29.457 29.700 -0.027 0.000 0.744 249 E HN 0.144 nan 8.360 nan 0.000 0.456 250 L N 0.625 121.583 121.223 -0.442 0.000 2.156 250 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 250 L C 2.289 179.037 176.870 -0.204 0.000 1.095 250 L CA 1.771 56.283 54.840 -0.547 0.000 0.770 250 L CB -0.607 40.933 42.059 -0.864 0.000 0.914 250 L HN 0.012 nan 8.230 nan 0.000 0.439 251 S N -0.104 115.528 115.700 -0.114 0.000 2.351 251 S HA -0.254 4.214 4.470 -0.003 0.000 0.220 251 S C 1.819 176.428 174.600 0.014 0.000 1.035 251 S CA 1.704 59.898 58.200 -0.011 0.000 1.031 251 S CB -0.433 62.763 63.200 -0.007 0.000 0.928 251 S HN 0.662 nan 8.310 nan 0.000 0.433 252 E N 0.209 120.402 120.200 -0.010 0.000 2.273 252 E HA -0.134 4.214 4.350 -0.003 0.000 0.198 252 E C 1.910 178.567 176.600 0.095 0.000 1.002 252 E CA 1.348 57.765 56.400 0.029 0.000 0.828 252 E CB -0.240 29.454 29.700 -0.011 0.000 0.747 252 E HN 0.601 nan 8.360 nan 0.000 0.491 253 I N -0.265 120.349 120.570 0.073 0.000 2.628 253 I HA -0.160 4.008 4.170 -0.003 0.000 0.255 253 I C 2.174 178.493 176.117 0.336 0.000 1.119 253 I CA 0.125 61.538 61.300 0.188 0.000 1.448 253 I CB 0.026 38.063 38.000 0.061 0.000 1.133 253 I HN 0.185 nan 8.210 nan 0.000 0.438 254 C N 0.767 120.175 119.300 0.180 0.000 2.425 254 C HA -0.154 4.304 4.460 -0.003 0.000 0.277 254 C C 2.940 178.076 174.990 0.243 0.000 1.280 254 C CA 1.043 60.181 59.018 0.201 0.000 1.744 254 C CB -0.989 26.828 27.740 0.128 0.000 1.989 254 C HN 0.451 nan 8.230 nan 0.000 0.491 255 R N 0.337 120.956 120.500 0.199 0.000 2.073 255 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 255 R C 1.972 178.388 176.300 0.194 0.000 1.134 255 R CA 2.122 58.320 56.100 0.163 0.000 0.952 255 R CB -1.165 29.209 30.300 0.123 0.000 0.850 255 R HN 0.696 nan 8.270 nan 0.000 0.433 256 W N -0.068 121.285 121.300 0.087 0.000 2.342 256 W HA -0.196 4.462 4.660 -0.003 0.000 0.297 256 W C 1.773 178.363 176.519 0.118 0.000 1.213 256 W CA 1.578 58.972 57.345 0.082 0.000 1.251 256 W CB -0.502 29.009 29.460 0.085 0.000 1.136 256 W HN 0.317 nan 8.180 nan 0.000 0.526 257 W N 2.111 123.283 121.300 -0.213 0.000 2.584 257 W HA -0.031 4.627 4.660 -0.003 0.000 0.264 257 W C 1.941 178.263 176.519 -0.328 0.000 1.264 257 W CA 1.164 58.203 57.345 -0.509 0.000 1.306 257 W CB -0.360 29.046 29.460 -0.091 0.000 1.110 257 W HN -0.176 nan 8.180 nan 0.000 0.606 258 K N 1.164 121.577 120.400 0.023 0.000 2.025 258 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 258 K C 1.312 177.774 176.600 -0.231 0.000 1.049 258 K CA 1.980 58.250 56.287 -0.029 0.000 0.933 258 K CB -0.568 31.960 32.500 0.046 0.000 0.714 258 K HN 0.021 nan 8.250 nan 0.000 0.438 259 D N 1.173 121.418 120.400 -0.258 0.000 2.149 259 D HA -0.174 4.464 4.640 -0.003 0.000 0.198 259 D C 1.886 177.914 176.300 -0.452 0.000 0.990 259 D CA 0.443 54.270 54.000 -0.288 0.000 0.839 259 D CB -0.136 40.531 40.800 -0.223 0.000 0.948 259 D HN 0.066 nan 8.370 nan 0.000 0.460 260 L N 0.561 121.358 121.223 -0.710 0.000 2.013 260 L HA -0.184 4.155 4.340 -0.003 0.000 0.212 260 L C 0.362 176.685 176.870 -0.912 0.000 1.073 260 L CA 1.666 55.905 54.840 -1.002 0.000 0.753 260 L CB -1.171 39.960 42.059 -1.547 0.000 0.890 260 L HN 0.217 nan 8.230 nan 0.000 0.432 261 D N -2.310 117.648 120.400 -0.738 0.000 2.737 261 D HA -0.255 4.383 4.640 -0.003 0.000 0.243 261 D C 0.528 176.538 176.300 -0.484 0.000 1.109 261 D CA 0.182 53.897 54.000 -0.476 0.000 0.702 261 D CB -1.369 39.219 40.800 -0.352 0.000 1.068 261 D HN 0.124 nan 8.370 nan 0.000 0.432 262 F N 0.200 119.863 119.950 -0.478 0.000 2.804 262 F HA 0.157 4.682 4.527 -0.003 0.000 0.303 262 F C 2.330 177.970 175.800 -0.265 0.000 1.154 262 F CA 0.667 58.432 58.000 -0.392 0.000 1.401 262 F CB -0.073 38.626 39.000 -0.502 0.000 1.106 262 F HN 0.315 nan 8.300 nan 0.000 0.568 263 Q N 0.678 120.409 119.800 -0.116 0.000 2.020 263 Q HA -0.152 4.187 4.340 -0.003 0.000 0.198 263 Q C 1.960 177.508 176.000 -0.753 0.000 0.974 263 Q CA 1.585 57.230 55.803 -0.262 0.000 0.829 263 Q CB 0.121 28.772 28.738 -0.145 0.000 0.894 263 Q HN 0.441 nan 8.270 nan 0.000 0.433 264 R N -1.232 118.961 120.500 -0.511 0.000 2.362 264 R HA 0.177 4.515 4.340 -0.003 0.000 0.227 264 R C 1.304 177.448 176.300 -0.261 0.000 0.905 264 R CA 0.237 56.042 56.100 -0.490 0.000 1.067 264 R CB 0.334 30.450 30.300 -0.306 0.000 1.078 264 R HN -0.013 nan 8.270 nan 0.000 0.516 265 K N 0.341 120.634 120.400 -0.178 0.000 2.329 265 K HA 0.273 4.591 4.320 -0.003 0.000 0.198 265 K C 0.120 176.746 176.600 0.043 0.000 1.085 265 K CA 0.241 56.501 56.287 -0.046 0.000 0.961 265 K CB 0.699 33.166 32.500 -0.054 0.000 0.971 265 K HN 0.054 nan 8.250 nan 0.000 0.502 266 L N 3.537 124.775 121.223 0.025 0.000 2.384 266 L HA 0.235 4.573 4.340 -0.003 0.000 0.261 266 L C -1.970 174.838 176.870 -0.104 0.000 1.024 266 L CA -1.609 53.158 54.840 -0.122 0.000 0.899 266 L CB 1.542 43.379 42.059 -0.369 0.000 1.243 266 L HN -0.084 nan 8.230 nan 0.000 0.449 267 P HA -0.196 nan 4.420 nan 0.000 0.220 267 P C 0.916 178.377 177.300 0.267 0.000 1.148 267 P CA 1.400 64.735 63.100 0.392 0.000 0.803 267 P CB 0.023 31.953 31.700 0.382 0.000 0.782 268 Y N -0.966 119.430 120.300 0.160 0.000 2.503 268 Y HA 0.560 5.109 4.550 -0.003 0.000 0.278 268 Y C 1.303 177.259 175.900 0.094 0.000 1.111 268 Y CA -0.935 57.223 58.100 0.097 0.000 1.270 268 Y CB -1.467 37.025 38.460 0.053 0.000 1.063 268 Y HN -0.168 nan 8.280 nan 0.000 0.548 269 A N 2.324 124.982 122.820 -0.270 0.000 2.466 269 A HA 0.362 4.680 4.320 -0.003 0.000 0.238 269 A C 0.459 178.083 177.584 0.067 0.000 1.074 269 A CA -0.479 51.479 52.037 -0.132 0.000 0.774 269 A CB 0.246 19.084 19.000 -0.270 0.000 1.015 269 A HN 0.570 nan 8.150 nan 0.000 0.498 270 R N -0.109 120.453 120.500 0.104 0.000 2.523 270 R HA 0.483 4.821 4.340 -0.003 0.000 0.229 270 R C -0.861 175.535 176.300 0.159 0.000 1.265 270 R CA -0.680 55.484 56.100 0.108 0.000 1.081 270 R CB 0.432 30.771 30.300 0.065 0.000 1.540 270 R HN 0.745 nan 8.270 nan 0.000 0.560 271 D N -0.101 120.352 120.400 0.089 0.000 2.476 271 D HA 0.192 4.831 4.640 -0.003 0.000 0.251 271 D C -0.520 175.738 176.300 -0.071 0.000 1.291 271 D CA -0.257 53.760 54.000 0.029 0.000 0.939 271 D CB 0.957 41.806 40.800 0.082 0.000 1.221 271 D HN 0.315 nan 8.370 nan 0.000 0.567 272 R N 3.057 123.472 120.500 -0.141 0.000 2.616 272 R HA 0.138 4.476 4.340 -0.003 0.000 0.427 272 R C 1.324 177.509 176.300 -0.193 0.000 1.030 272 R CA -0.142 55.887 56.100 -0.119 0.000 1.133 272 R CB 0.550 30.856 30.300 0.011 0.000 1.444 272 R HN 0.250 nan 8.270 nan 0.000 0.578 273 V N 0.107 119.793 119.914 -0.379 0.000 2.392 273 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 273 V C 2.287 178.263 176.094 -0.197 0.000 1.059 273 V CA 1.710 63.803 62.300 -0.344 0.000 1.051 273 V CB -0.310 31.147 31.823 -0.610 0.000 0.658 273 V HN 0.024 nan 8.190 nan 0.000 0.455 274 V N -0.303 119.469 119.914 -0.237 0.000 2.379 274 V HA -0.184 3.935 4.120 -0.003 0.000 0.245 274 V C 2.483 178.387 176.094 -0.316 0.000 1.044 274 V CA 1.780 63.889 62.300 -0.319 0.000 1.036 274 V CB -0.518 31.008 31.823 -0.495 0.000 0.664 274 V HN 0.510 nan 8.190 nan 0.000 0.453 275 E N 0.778 120.763 120.200 -0.360 0.000 2.085 275 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 275 E C 2.271 178.462 176.600 -0.681 0.000 0.994 275 E CA 1.460 57.469 56.400 -0.652 0.000 0.801 275 E CB -0.919 28.252 29.700 -0.881 0.000 0.743 275 E HN 0.568 nan 8.360 nan 0.000 0.453 276 G N 0.089 108.711 108.800 -0.297 0.000 2.553 276 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.218 276 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.218 276 G C 1.523 176.495 174.900 0.121 0.000 1.195 276 G CA 1.238 46.427 45.100 0.149 0.000 0.779 276 G HN 0.353 nan 8.290 nan 0.000 0.577 277 Y N 0.612 120.867 120.300 -0.075 0.000 2.151 277 Y HA -0.165 4.384 4.550 -0.003 0.000 0.284 277 Y C 2.343 178.191 175.900 -0.087 0.000 1.166 277 Y CA 1.957 60.001 58.100 -0.094 0.000 1.163 277 Y CB -0.492 37.861 38.460 -0.179 0.000 0.974 277 Y HN 0.202 nan 8.280 nan 0.000 0.511 278 F N -0.593 119.200 119.950 -0.262 0.000 2.134 278 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 278 F C 1.809 177.501 175.800 -0.181 0.000 1.097 278 F CA 1.644 59.464 58.000 -0.300 0.000 1.264 278 F CB -0.582 38.230 39.000 -0.312 0.000 1.001 278 F HN 0.085 nan 8.300 nan 0.000 0.479 279 W N 0.613 121.875 121.300 -0.064 0.000 2.329 279 W HA -0.242 4.417 4.660 -0.003 0.000 0.324 279 W C 2.343 178.693 176.519 -0.283 0.000 1.222 279 W CA 1.009 58.290 57.345 -0.106 0.000 1.270 279 W CB -1.539 27.965 29.460 0.074 0.000 1.167 279 W HN 0.017 nan 8.180 nan 0.000 0.467 280 I N 1.074 121.622 120.570 -0.037 0.000 2.194 280 I HA -0.312 3.856 4.170 -0.003 0.000 0.246 280 I C 2.644 178.576 176.117 -0.308 0.000 1.093 280 I CA 2.136 63.326 61.300 -0.184 0.000 1.355 280 I CB -2.019 35.894 38.000 -0.146 0.000 1.046 280 I HN 0.013 nan 8.210 nan 0.000 0.413 281 S N 0.279 115.651 115.700 -0.547 0.000 2.474 281 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 281 S C 2.100 176.483 174.600 -0.361 0.000 0.997 281 S CA 0.929 58.784 58.200 -0.575 0.000 0.949 281 S CB -0.798 61.879 63.200 -0.872 0.000 0.766 281 S HN 0.452 nan 8.310 nan 0.000 0.517 282 G N 1.109 109.678 108.800 -0.385 0.000 2.426 282 G HA2 0.004 3.962 3.960 -0.003 0.000 0.214 282 G HA3 0.004 3.962 3.960 -0.003 0.000 0.214 282 G C 1.372 176.158 174.900 -0.190 0.000 1.156 282 G CA 0.635 45.564 45.100 -0.284 0.000 0.802 282 G HN 0.437 nan 8.290 nan 0.000 0.534 283 V N 0.417 120.170 119.914 -0.268 0.000 2.231 283 V HA -0.073 4.045 4.120 -0.003 0.000 0.250 283 V C 0.820 176.658 176.094 -0.426 0.000 1.058 283 V CA 1.812 63.857 62.300 -0.424 0.000 1.022 283 V CB -0.836 30.617 31.823 -0.615 0.000 0.640 283 V HN 0.564 nan 8.190 nan 0.000 0.445 284 Y N -2.335 117.810 120.300 -0.259 0.000 2.482 284 Y HA 0.533 5.081 4.550 -0.003 0.000 0.334 284 Y C -0.081 175.719 175.900 -0.167 0.000 1.091 284 Y CA -2.905 55.041 58.100 -0.257 0.000 1.027 284 Y CB 0.039 38.179 38.460 -0.535 0.000 1.306 284 Y HN 0.078 nan 8.280 nan 0.000 0.446 285 F N -0.417 119.543 119.950 0.016 0.000 2.514 285 F HA 0.491 5.016 4.527 -0.003 0.000 0.281 285 F C 0.279 176.084 175.800 0.009 0.000 1.060 285 F CA -0.399 57.553 58.000 -0.081 0.000 1.397 285 F CB -0.279 38.664 39.000 -0.096 0.000 1.129 285 F HN 0.391 nan 8.300 nan 0.000 0.620 286 E N 2.770 122.260 120.200 -1.184 0.000 2.636 286 E HA -0.110 4.239 4.350 -0.003 0.000 0.278 286 E C -1.841 174.498 176.600 -0.435 0.000 1.064 286 E CA 0.123 55.908 56.400 -1.025 0.000 1.011 286 E CB -0.323 28.781 29.700 -0.994 0.000 1.029 286 E HN 0.174 nan 8.360 nan 0.000 0.463 287 P HA -0.179 nan 4.420 nan 0.000 0.218 287 P C 1.063 178.197 177.300 -0.276 0.000 1.152 287 P CA 1.067 64.035 63.100 -0.220 0.000 0.826 287 P CB 0.050 31.673 31.700 -0.127 0.000 0.790 288 Q N -0.708 118.840 119.800 -0.420 0.000 2.439 288 Q HA -0.172 4.166 4.340 -0.003 0.000 0.211 288 Q C 0.371 176.000 176.000 -0.618 0.000 0.978 288 Q CA 1.376 56.875 55.803 -0.507 0.000 0.897 288 Q CB -0.606 27.773 28.738 -0.599 0.000 0.956 288 Q HN 0.273 nan 8.270 nan 0.000 0.483 289 Y N 0.317 120.390 120.300 -0.378 0.000 2.571 289 Y HA 0.258 4.807 4.550 -0.003 0.000 0.275 289 Y C 2.145 177.781 175.900 -0.440 0.000 1.179 289 Y CA -0.176 57.579 58.100 -0.575 0.000 1.242 289 Y CB 0.160 37.933 38.460 -1.145 0.000 1.126 289 Y HN 0.100 nan 8.280 nan 0.000 0.524 290 S N 0.605 116.198 115.700 -0.178 0.000 2.369 290 S HA -0.244 4.224 4.470 -0.003 0.000 0.225 290 S C 2.171 176.716 174.600 -0.092 0.000 1.043 290 S CA 1.683 59.821 58.200 -0.103 0.000 1.074 290 S CB -0.402 62.741 63.200 -0.095 0.000 0.962 290 S HN 0.649 nan 8.310 nan 0.000 0.433 291 L N 0.521 121.686 121.223 -0.096 0.000 2.131 291 L HA -0.066 4.272 4.340 -0.003 0.000 0.210 291 L C 2.361 179.190 176.870 -0.068 0.000 1.092 291 L CA 1.493 56.292 54.840 -0.069 0.000 0.759 291 L CB -1.044 40.986 42.059 -0.049 0.000 0.903 291 L HN 0.524 nan 8.230 nan 0.000 0.435 292 G N -0.364 108.370 108.800 -0.110 0.000 2.414 292 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.215 292 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.215 292 G C 1.591 176.489 174.900 -0.002 0.000 1.188 292 G CA 0.456 45.505 45.100 -0.085 0.000 0.783 292 G HN 0.328 nan 8.290 nan 0.000 0.537 293 R N 0.196 120.662 120.500 -0.056 0.000 2.120 293 R HA -0.013 4.325 4.340 -0.003 0.000 0.234 293 R C 2.465 178.786 176.300 0.035 0.000 1.123 293 R CA 1.326 57.446 56.100 0.032 0.000 0.975 293 R CB -0.203 30.091 30.300 -0.009 0.000 0.866 293 R HN 0.277 nan 8.270 nan 0.000 0.446 294 K N 0.941 121.341 120.400 0.001 0.000 2.032 294 K HA -0.086 4.232 4.320 -0.003 0.000 0.209 294 K C 1.954 178.485 176.600 -0.114 0.000 1.048 294 K CA 1.595 57.857 56.287 -0.041 0.000 0.927 294 K CB 0.051 32.513 32.500 -0.063 0.000 0.712 294 K HN 0.069 nan 8.250 nan 0.000 0.441 295 M N -0.532 119.007 119.600 -0.102 0.000 2.334 295 M HA -0.027 4.451 4.480 -0.003 0.000 0.266 295 M C 1.802 178.026 176.300 -0.127 0.000 1.082 295 M CA 0.554 55.765 55.300 -0.148 0.000 1.141 295 M CB -0.056 32.475 32.600 -0.114 0.000 1.380 295 M HN 0.146 nan 8.290 nan 0.000 0.440 296 L N 0.279 121.470 121.223 -0.052 0.000 2.109 296 L HA -0.060 4.279 4.340 -0.003 0.000 0.207 296 L C 2.172 179.031 176.870 -0.019 0.000 1.086 296 L CA 1.932 56.750 54.840 -0.035 0.000 0.760 296 L CB -0.964 41.097 42.059 0.003 0.000 0.910 296 L HN 0.184 nan 8.230 nan 0.000 0.437 297 T N -0.193 114.358 114.554 -0.004 0.000 2.652 297 T HA -0.216 4.132 4.350 -0.003 0.000 0.267 297 T C 1.857 176.573 174.700 0.027 0.000 1.039 297 T CA 1.773 63.904 62.100 0.052 0.000 1.153 297 T CB -0.154 68.782 68.868 0.113 0.000 0.863 297 T HN 0.326 nan 8.240 nan 0.000 0.428 298 K N 0.453 120.757 120.400 -0.161 0.000 2.034 298 K HA -0.140 4.178 4.320 -0.003 0.000 0.214 298 K C 2.324 178.930 176.600 0.009 0.000 1.051 298 K CA 1.508 57.602 56.287 -0.320 0.000 0.931 298 K CB -0.722 31.398 32.500 -0.632 0.000 0.715 298 K HN 0.155 nan 8.250 nan 0.000 0.446 299 V N 1.683 121.576 119.914 -0.035 0.000 2.343 299 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 299 V C 2.205 178.397 176.094 0.163 0.000 1.051 299 V CA 1.551 63.879 62.300 0.047 0.000 1.036 299 V CB -0.344 31.462 31.823 -0.028 0.000 0.654 299 V HN 0.343 nan 8.190 nan 0.000 0.451 300 I N -0.068 120.591 120.570 0.148 0.000 2.286 300 I HA -0.261 3.908 4.170 -0.003 0.000 0.248 300 I C 2.469 178.763 176.117 0.295 0.000 1.115 300 I CA 1.403 62.828 61.300 0.208 0.000 1.392 300 I CB -0.248 37.885 38.000 0.222 0.000 1.065 300 I HN 0.324 nan 8.210 nan 0.000 0.418 301 A N 0.610 123.638 122.820 0.347 0.000 1.845 301 A HA -0.243 4.075 4.320 -0.003 0.000 0.215 301 A C 2.176 180.056 177.584 0.493 0.000 1.195 301 A CA 1.647 53.970 52.037 0.477 0.000 0.616 301 A CB -0.567 18.866 19.000 0.721 0.000 0.832 301 A HN 0.372 nan 8.150 nan 0.000 0.443 302 M N -0.013 119.876 119.600 0.482 0.000 2.144 302 M HA -0.165 4.313 4.480 -0.003 0.000 0.260 302 M C 2.414 178.912 176.300 0.331 0.000 1.067 302 M CA 1.419 56.954 55.300 0.390 0.000 1.095 302 M CB -1.848 30.981 32.600 0.381 0.000 1.365 302 M HN 0.507 nan 8.290 nan 0.000 0.406 303 A N -0.064 122.946 122.820 0.316 0.000 1.851 303 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 303 A C 2.503 180.271 177.584 0.308 0.000 1.195 303 A CA 2.531 54.751 52.037 0.305 0.000 0.622 303 A CB -1.107 18.044 19.000 0.252 0.000 0.831 303 A HN 0.496 nan 8.150 nan 0.000 0.444 304 S N -0.006 115.868 115.700 0.291 0.000 2.368 304 S HA -0.200 4.268 4.470 -0.003 0.000 0.226 304 S C 1.810 176.551 174.600 0.235 0.000 1.044 304 S CA 1.675 60.035 58.200 0.266 0.000 1.062 304 S CB -0.520 62.858 63.200 0.295 0.000 0.931 304 S HN 0.435 nan 8.310 nan 0.000 0.440 305 I N 1.422 122.132 120.570 0.234 0.000 2.194 305 I HA -0.127 4.042 4.170 -0.003 0.000 0.246 305 I C 2.253 178.492 176.117 0.204 0.000 1.093 305 I CA 1.048 62.424 61.300 0.127 0.000 1.355 305 I CB -1.527 36.454 38.000 -0.032 0.000 1.046 305 I HN 0.156 nan 8.210 nan 0.000 0.413 306 V N 0.618 120.704 119.914 0.286 0.000 2.453 306 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 306 V C 2.217 178.523 176.094 0.352 0.000 1.048 306 V CA 1.779 64.325 62.300 0.409 0.000 1.049 306 V CB -0.685 31.428 31.823 0.483 0.000 0.672 306 V HN 0.322 nan 8.190 nan 0.000 0.457 307 D N 0.234 120.719 120.400 0.141 0.000 2.219 307 D HA -0.173 4.465 4.640 -0.003 0.000 0.205 307 D C 1.656 177.926 176.300 -0.050 0.000 0.970 307 D CA 1.122 54.948 54.000 -0.291 0.000 0.851 307 D CB -0.022 40.646 40.800 -0.220 0.000 0.943 307 D HN 0.394 nan 8.370 nan 0.000 0.488 308 D N -0.807 119.667 120.400 0.124 0.000 2.091 308 D HA -0.096 4.542 4.640 -0.003 0.000 0.199 308 D C 2.020 178.438 176.300 0.198 0.000 0.980 308 D CA 1.486 55.596 54.000 0.184 0.000 0.831 308 D CB -0.820 40.129 40.800 0.248 0.000 0.987 308 D HN 0.182 nan 8.370 nan 0.000 0.460 309 T N 0.469 115.185 114.554 0.270 0.000 2.620 309 T HA -0.255 4.093 4.350 -0.003 0.000 0.267 309 T C 1.736 176.357 174.700 -0.132 0.000 1.044 309 T CA 1.343 63.438 62.100 -0.009 0.000 1.161 309 T CB -0.785 68.037 68.868 -0.077 0.000 0.862 309 T HN 0.238 nan 8.240 nan 0.000 0.438 310 Y N 1.423 121.684 120.300 -0.064 0.000 2.680 310 Y HA -0.019 4.529 4.550 -0.003 0.000 0.303 310 Y C 1.620 177.474 175.900 -0.076 0.000 1.166 310 Y CA 0.429 58.489 58.100 -0.067 0.000 1.344 310 Y CB -0.159 38.241 38.460 -0.099 0.000 1.002 310 Y HN 0.266 nan 8.280 nan 0.000 0.537 311 D N -2.214 118.207 120.400 0.035 0.000 2.479 311 D HA 0.043 4.681 4.640 -0.003 0.000 0.216 311 D C 1.169 177.415 176.300 -0.089 0.000 1.110 311 D CA 0.369 54.370 54.000 0.001 0.000 0.841 311 D CB -0.056 40.757 40.800 0.022 0.000 1.040 311 D HN 0.178 nan 8.370 nan 0.000 0.505 312 S N -0.402 115.202 115.700 -0.161 0.000 2.632 312 S HA 0.093 4.561 4.470 -0.003 0.000 0.267 312 S C 0.687 175.106 174.600 -0.302 0.000 1.193 312 S CA -0.471 57.544 58.200 -0.309 0.000 1.003 312 S CB 0.067 63.041 63.200 -0.377 0.000 1.073 312 S HN 0.043 nan 8.310 nan 0.000 0.553 313 Y N 0.808 121.033 120.300 -0.126 0.000 2.618 313 Y HA 0.303 4.851 4.550 -0.003 0.000 0.351 313 Y C 1.241 177.068 175.900 -0.121 0.000 1.221 313 Y CA 0.191 58.229 58.100 -0.103 0.000 1.248 313 Y CB -1.683 36.712 38.460 -0.108 0.000 1.119 313 Y HN 0.674 nan 8.280 nan 0.000 0.483 314 A N 0.973 123.762 122.820 -0.052 0.000 2.444 314 A HA 0.283 4.601 4.320 -0.003 0.000 0.273 314 A C 0.882 178.475 177.584 0.014 0.000 1.136 314 A CA -0.182 51.839 52.037 -0.026 0.000 0.799 314 A CB -0.374 18.538 19.000 -0.146 0.000 1.081 314 A HN 0.427 nan 8.150 nan 0.000 0.509 315 T N 0.396 114.976 114.554 0.045 0.000 2.813 315 T HA 0.147 4.496 4.350 -0.003 0.000 0.297 315 T C 0.767 175.520 174.700 0.088 0.000 1.036 315 T CA 0.220 62.368 62.100 0.081 0.000 1.044 315 T CB 0.256 69.169 68.868 0.075 0.000 0.993 315 T HN 0.604 nan 8.240 nan 0.000 0.535 316 Y N 0.774 121.083 120.300 0.015 0.000 2.509 316 Y HA 0.071 4.620 4.550 -0.002 0.000 0.293 316 Y C 2.053 177.958 175.900 0.008 0.000 1.133 316 Y CA 1.184 59.294 58.100 0.017 0.000 1.283 316 Y CB -0.070 38.412 38.460 0.037 0.000 1.001 316 Y HN 0.751 nan 8.280 nan 0.000 0.555 317 E N -0.138 120.080 120.200 0.029 0.000 2.400 317 E HA -0.034 4.315 4.350 -0.003 0.000 0.195 317 E C 1.738 178.287 176.600 -0.085 0.000 1.012 317 E CA 0.707 57.080 56.400 -0.045 0.000 0.875 317 E CB 0.052 29.774 29.700 0.036 0.000 0.859 317 E HN 0.575 nan 8.360 nan 0.000 0.498 318 E N 0.320 120.476 120.200 -0.074 0.000 2.072 318 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 318 E C 1.809 178.302 176.600 -0.179 0.000 0.982 318 E CA 0.608 56.941 56.400 -0.111 0.000 0.803 318 E CB -0.045 29.611 29.700 -0.074 0.000 0.755 318 E HN 0.202 nan 8.360 nan 0.000 0.453 319 L N 0.925 122.017 121.223 -0.218 0.000 2.083 319 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 319 L C 2.669 179.428 176.870 -0.184 0.000 1.083 319 L CA 0.811 55.499 54.840 -0.253 0.000 0.752 319 L CB -0.666 41.233 42.059 -0.268 0.000 0.899 319 L HN 0.269 nan 8.230 nan 0.000 0.433 320 I N -1.590 118.811 120.570 -0.282 0.000 2.286 320 I HA -0.087 4.081 4.170 -0.003 0.000 0.248 320 I C -0.762 175.293 176.117 -0.104 0.000 1.115 320 I CA 1.379 62.550 61.300 -0.216 0.000 1.392 320 I CB -1.787 36.058 38.000 -0.258 0.000 1.065 320 I HN 0.075 nan 8.210 nan 0.000 0.418 321 P HA -0.085 nan 4.420 nan 0.000 0.231 321 P C 1.365 178.637 177.300 -0.046 0.000 1.168 321 P CA 1.042 64.100 63.100 -0.070 0.000 0.779 321 P CB -0.223 31.431 31.700 -0.078 0.000 0.844 322 Y N 0.921 121.109 120.300 -0.187 0.000 2.130 322 Y HA -0.153 4.396 4.550 -0.003 0.000 0.287 322 Y C 2.253 178.115 175.900 -0.063 0.000 1.124 322 Y CA 1.834 59.824 58.100 -0.183 0.000 1.118 322 Y CB -1.145 37.152 38.460 -0.271 0.000 0.994 322 Y HN -0.151 nan 8.280 nan 0.000 0.497 323 T N 0.952 115.506 114.554 -0.001 0.000 2.653 323 T HA -0.309 4.040 4.350 -0.003 0.000 0.268 323 T C 1.888 176.569 174.700 -0.032 0.000 1.035 323 T CA 1.900 64.015 62.100 0.024 0.000 1.154 323 T CB -0.685 68.246 68.868 0.105 0.000 0.862 323 T HN 0.524 nan 8.240 nan 0.000 0.441 324 N N 0.600 119.276 118.700 -0.041 0.000 2.104 324 N HA -0.151 4.588 4.740 -0.003 0.000 0.190 324 N C 2.129 177.613 175.510 -0.043 0.000 1.024 324 N CA 1.164 54.191 53.050 -0.038 0.000 0.853 324 N CB -0.192 38.267 38.487 -0.046 0.000 1.008 324 N HN 0.405 nan 8.380 nan 0.000 0.424 325 A N 1.105 123.863 122.820 -0.104 0.000 1.972 325 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 325 A C 2.103 179.715 177.584 0.047 0.000 1.169 325 A CA 0.896 52.845 52.037 -0.147 0.000 0.635 325 A CB -0.490 18.244 19.000 -0.445 0.000 0.810 325 A HN 0.369 nan 8.150 nan 0.000 0.446 326 I N -0.888 119.691 120.570 0.014 0.000 2.439 326 I HA -0.195 3.973 4.170 -0.003 0.000 0.251 326 I C 2.404 178.639 176.117 0.197 0.000 1.139 326 I CA 1.208 62.566 61.300 0.097 0.000 1.438 326 I CB -0.325 37.657 38.000 -0.031 0.000 1.085 326 I HN 0.391 nan 8.210 nan 0.000 0.427 327 E N 0.789 121.050 120.200 0.101 0.000 2.047 327 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 327 E C 2.327 178.995 176.600 0.113 0.000 0.987 327 E CA 1.126 57.576 56.400 0.083 0.000 0.799 327 E CB 0.011 29.725 29.700 0.024 0.000 0.752 327 E HN 0.354 nan 8.360 nan 0.000 0.449 328 R N -0.413 120.154 120.500 0.112 0.000 2.092 328 R HA -0.098 4.241 4.340 -0.003 0.000 0.231 328 R C 0.149 176.593 176.300 0.240 0.000 1.119 328 R CA 0.490 56.662 56.100 0.119 0.000 0.970 328 R CB -0.064 30.277 30.300 0.069 0.000 0.864 328 R HN 0.294 nan 8.270 nan 0.000 0.440 329 W N 2.459 123.791 121.300 0.053 0.000 5.456 329 W HA -0.250 4.408 4.660 -0.003 0.000 0.433 329 W C -1.237 175.307 176.519 0.040 0.000 1.783 329 W CA 0.998 58.368 57.345 0.042 0.000 0.881 329 W CB -1.070 28.342 29.460 -0.079 0.000 2.913 329 W HN 0.247 nan 8.180 nan 0.000 1.117 330 D N 2.356 122.914 120.400 0.263 0.000 2.609 330 D HA 0.174 4.812 4.640 -0.003 0.000 0.239 330 D C 0.512 176.927 176.300 0.192 0.000 1.229 330 D CA -0.331 53.788 54.000 0.198 0.000 0.808 330 D CB 1.253 42.142 40.800 0.149 0.000 1.448 330 D HN 0.107 nan 8.370 nan 0.000 0.433 331 I N 2.081 122.730 120.570 0.132 0.000 2.614 331 I HA -0.109 4.059 4.170 -0.003 0.000 0.258 331 I C 2.031 178.211 176.117 0.106 0.000 1.189 331 I CA 0.774 62.153 61.300 0.133 0.000 1.462 331 I CB 0.107 38.153 38.000 0.075 0.000 1.092 331 I HN 0.266 nan 8.210 nan 0.000 0.442 332 K N -0.386 120.061 120.400 0.078 0.000 2.209 332 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 332 K C 1.807 178.409 176.600 0.003 0.000 1.048 332 K CA 1.289 57.599 56.287 0.037 0.000 0.940 332 K CB -0.208 32.312 32.500 0.033 0.000 0.729 332 K HN 0.432 nan 8.250 nan 0.000 0.451 333 C N 0.479 119.778 119.300 -0.001 0.000 2.576 333 C HA 0.128 4.586 4.460 -0.003 0.000 0.267 333 C C 2.117 176.934 174.990 -0.288 0.000 1.364 333 C CA -0.384 58.554 59.018 -0.134 0.000 1.723 333 C CB -0.905 26.741 27.740 -0.156 0.000 1.778 333 C HN 0.438 nan 8.230 nan 0.000 0.572 334 I N 0.956 121.426 120.570 -0.168 0.000 3.001 334 I HA -0.108 4.060 4.170 -0.003 0.000 0.268 334 I C 1.051 177.093 176.117 -0.125 0.000 1.267 334 I CA 1.415 62.614 61.300 -0.168 0.000 1.472 334 I CB -0.100 37.925 38.000 0.042 0.000 1.089 334 I HN 0.286 nan 8.210 nan 0.000 0.468 335 D N 0.657 120.998 120.400 -0.098 0.000 2.368 335 D HA 0.034 4.673 4.640 -0.003 0.000 0.218 335 D C 0.982 177.232 176.300 -0.083 0.000 1.112 335 D CA 0.233 54.191 54.000 -0.071 0.000 0.834 335 D CB 0.362 41.138 40.800 -0.041 0.000 0.953 335 D HN 0.381 nan 8.370 nan 0.000 0.505 336 E N 0.399 120.525 120.200 -0.124 0.000 2.498 336 E HA 0.166 4.514 4.350 -0.003 0.000 0.203 336 E C 1.019 177.545 176.600 -0.123 0.000 1.013 336 E CA -0.019 56.313 56.400 -0.113 0.000 0.927 336 E CB 1.403 31.032 29.700 -0.119 0.000 1.012 336 E HN 0.455 nan 8.360 nan 0.000 0.482 337 I N -2.160 118.323 120.570 -0.146 0.000 2.689 337 I HA 0.556 4.724 4.170 -0.003 0.000 0.299 337 I C -2.638 173.394 176.117 -0.142 0.000 1.059 337 I CA -2.883 58.329 61.300 -0.146 0.000 1.055 337 I CB 1.821 39.721 38.000 -0.167 0.000 1.243 337 I HN -0.375 nan 8.210 nan 0.000 0.425 338 P HA -0.117 nan 4.420 nan 0.000 0.264 338 P C 0.428 177.624 177.300 -0.174 0.000 1.156 338 P CA 0.594 63.599 63.100 -0.160 0.000 0.756 338 P CB 0.576 32.112 31.700 -0.275 0.000 0.764 339 E N 3.542 123.718 120.200 -0.041 0.000 2.085 339 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 339 E C 1.489 178.099 176.600 0.016 0.000 0.994 339 E CA 1.608 58.008 56.400 0.001 0.000 0.801 339 E CB -0.794 28.939 29.700 0.054 0.000 0.743 339 E HN 0.662 nan 8.360 nan 0.000 0.453 340 Y N -1.213 119.089 120.300 0.003 0.000 2.680 340 Y HA 0.146 4.694 4.550 -0.003 0.000 0.303 340 Y C 1.586 177.520 175.900 0.057 0.000 1.166 340 Y CA 0.479 58.607 58.100 0.046 0.000 1.344 340 Y CB -0.275 38.222 38.460 0.062 0.000 1.002 340 Y HN 0.009 nan 8.280 nan 0.000 0.537 341 M N 0.189 119.510 119.600 -0.465 0.000 2.545 341 M HA 0.044 4.523 4.480 -0.003 0.000 0.264 341 M C 1.905 178.199 176.300 -0.010 0.000 1.155 341 M CA 0.664 55.746 55.300 -0.364 0.000 1.162 341 M CB 0.141 32.368 32.600 -0.622 0.000 1.330 341 M HN 0.053 nan 8.290 nan 0.000 0.479 342 K N 0.543 120.942 120.400 -0.003 0.000 2.144 342 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 342 K C -1.034 175.649 176.600 0.137 0.000 1.047 342 K CA 1.436 57.771 56.287 0.079 0.000 0.927 342 K CB -1.495 31.024 32.500 0.032 0.000 0.716 342 K HN 0.279 nan 8.250 nan 0.000 0.454 343 P HA -0.075 nan 4.420 nan 0.000 0.229 343 P C 1.161 178.623 177.300 0.271 0.000 1.160 343 P CA 1.196 64.389 63.100 0.156 0.000 0.777 343 P CB 0.184 31.984 31.700 0.167 0.000 0.814 344 S N -2.215 113.648 115.700 0.272 0.000 2.421 344 S HA -0.103 4.365 4.470 -0.003 0.000 0.224 344 S C 2.051 176.793 174.600 0.236 0.000 1.035 344 S CA 0.139 58.503 58.200 0.273 0.000 0.953 344 S CB -1.564 61.751 63.200 0.192 0.000 0.810 344 S HN 0.009 nan 8.310 nan 0.000 0.497 345 Y N 2.809 123.178 120.300 0.115 0.000 2.224 345 Y HA -0.006 4.542 4.550 -0.003 0.000 0.289 345 Y C 2.409 178.276 175.900 -0.056 0.000 1.146 345 Y CA 1.885 59.982 58.100 -0.004 0.000 1.182 345 Y CB -0.292 38.163 38.460 -0.009 0.000 0.983 345 Y HN 0.284 nan 8.280 nan 0.000 0.524 346 K N 0.713 121.170 120.400 0.094 0.000 2.001 346 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 346 K C 2.192 178.781 176.600 -0.019 0.000 1.048 346 K CA 1.775 58.071 56.287 0.014 0.000 0.932 346 K CB -0.983 31.546 32.500 0.049 0.000 0.715 346 K HN 0.247 nan 8.250 nan 0.000 0.437 347 A N 0.694 123.546 122.820 0.054 0.000 1.978 347 A HA -0.130 4.188 4.320 -0.003 0.000 0.220 347 A C 2.111 179.771 177.584 0.127 0.000 1.170 347 A CA 1.653 53.757 52.037 0.112 0.000 0.636 347 A CB -0.718 18.417 19.000 0.224 0.000 0.810 347 A HN 0.371 nan 8.150 nan 0.000 0.448 348 L N 0.022 121.252 121.223 0.012 0.000 1.976 348 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 348 L C 2.399 179.228 176.870 -0.069 0.000 1.071 348 L CA 1.841 56.650 54.840 -0.052 0.000 0.746 348 L CB -0.680 41.175 42.059 -0.340 0.000 0.890 348 L HN 0.443 nan 8.230 nan 0.000 0.432 349 L N -0.874 120.134 121.223 -0.359 0.000 2.127 349 L HA -0.214 4.125 4.340 -0.003 0.000 0.211 349 L C 2.157 179.091 176.870 0.107 0.000 1.089 349 L CA 1.248 55.978 54.840 -0.183 0.000 0.757 349 L CB -1.051 40.813 42.059 -0.325 0.000 0.899 349 L HN 0.294 nan 8.230 nan 0.000 0.434 350 D N 0.119 120.566 120.400 0.078 0.000 2.117 350 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 350 D C 2.411 178.807 176.300 0.160 0.000 0.982 350 D CA 0.922 54.993 54.000 0.118 0.000 0.828 350 D CB -0.207 40.656 40.800 0.105 0.000 0.967 350 D HN 0.038 nan 8.370 nan 0.000 0.464 351 V N 0.409 120.440 119.914 0.194 0.000 2.252 351 V HA -0.298 3.820 4.120 -0.003 0.000 0.249 351 V C 2.068 178.171 176.094 0.016 0.000 1.056 351 V CA 1.631 63.995 62.300 0.107 0.000 1.022 351 V CB -0.750 31.130 31.823 0.095 0.000 0.641 351 V HN 0.246 nan 8.190 nan 0.000 0.445 352 Y N -0.109 120.291 120.300 0.167 0.000 2.263 352 Y HA -0.150 4.398 4.550 -0.003 0.000 0.292 352 Y C 2.594 178.553 175.900 0.098 0.000 1.130 352 Y CA 1.540 59.733 58.100 0.154 0.000 1.179 352 Y CB -0.218 38.411 38.460 0.281 0.000 0.998 352 Y HN 0.227 nan 8.280 nan 0.000 0.532 353 E N 0.953 121.303 120.200 0.251 0.000 2.110 353 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 353 E C 1.958 178.606 176.600 0.080 0.000 0.988 353 E CA 1.464 57.953 56.400 0.148 0.000 0.804 353 E CB -0.187 29.592 29.700 0.131 0.000 0.745 353 E HN 0.537 nan 8.360 nan 0.000 0.458 354 E N -0.838 119.399 120.200 0.061 0.000 2.204 354 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 354 E C 1.923 178.516 176.600 -0.012 0.000 0.990 354 E CA 0.900 57.311 56.400 0.018 0.000 0.821 354 E CB -0.046 29.655 29.700 0.001 0.000 0.750 354 E HN 0.331 nan 8.360 nan 0.000 0.477 355 M N -0.366 119.223 119.600 -0.018 0.000 2.098 355 M HA -0.144 4.335 4.480 -0.003 0.000 0.262 355 M C 2.244 178.533 176.300 -0.019 0.000 1.072 355 M CA 0.923 56.199 55.300 -0.041 0.000 1.133 355 M CB 0.060 32.616 32.600 -0.074 0.000 1.344 355 M HN 0.024 nan 8.290 nan 0.000 0.414 356 V N 0.311 120.228 119.914 0.006 0.000 2.231 356 V HA -0.365 3.754 4.120 -0.003 0.000 0.250 356 V C 2.263 178.351 176.094 -0.009 0.000 1.058 356 V CA 2.126 64.423 62.300 -0.005 0.000 1.022 356 V CB -0.924 30.906 31.823 0.013 0.000 0.640 356 V HN 0.461 nan 8.190 nan 0.000 0.445 357 Q N -0.408 119.392 119.800 0.000 0.000 2.045 357 Q HA -0.181 4.158 4.340 -0.003 0.000 0.206 357 Q C 2.102 178.092 176.000 -0.015 0.000 0.991 357 Q CA 1.848 57.648 55.803 -0.006 0.000 0.851 357 Q CB -0.626 28.113 28.738 0.002 0.000 0.911 357 Q HN 0.595 nan 8.270 nan 0.000 0.418 358 L N -0.696 120.515 121.223 -0.020 0.000 2.447 358 L HA -0.166 4.173 4.340 -0.003 0.000 0.225 358 L C 1.259 178.122 176.870 -0.013 0.000 1.148 358 L CA 0.492 55.318 54.840 -0.023 0.000 0.808 358 L CB 0.051 42.087 42.059 -0.037 0.000 0.928 358 L HN 0.126 nan 8.230 nan 0.000 0.448 359 V N -2.383 117.523 119.914 -0.014 0.000 3.251 359 V HA 0.142 4.260 4.120 -0.003 0.000 0.239 359 V C 2.195 178.289 176.094 0.001 0.000 1.332 359 V CA 0.773 63.073 62.300 -0.001 0.000 1.224 359 V CB 0.443 32.249 31.823 -0.028 0.000 1.004 359 V HN 0.259 nan 8.190 nan 0.000 0.464 360 A N 1.549 124.358 122.820 -0.018 0.000 2.131 360 A HA -0.349 3.969 4.320 -0.003 0.000 0.224 360 A C 1.939 179.499 177.584 -0.040 0.000 1.172 360 A CA 2.518 54.543 52.037 -0.019 0.000 0.672 360 A CB -0.587 18.401 19.000 -0.020 0.000 0.815 360 A HN 0.882 nan 8.150 nan 0.000 0.477 361 E N -1.710 118.445 120.200 -0.076 0.000 2.401 361 E HA -0.192 4.156 4.350 -0.003 0.000 0.199 361 E C 1.006 177.387 176.600 -0.365 0.000 1.023 361 E CA 1.668 57.943 56.400 -0.208 0.000 0.859 361 E CB -0.384 29.172 29.700 -0.239 0.000 0.780 361 E HN 0.841 nan 8.360 nan 0.000 0.523 362 H N -1.536 117.534 119.070 -0.000 0.000 3.230 362 H HA 0.310 4.865 4.556 -0.003 0.000 0.259 362 H C 0.457 175.802 175.328 0.028 0.000 1.195 362 H CA -0.047 56.009 56.048 0.013 0.000 1.112 362 H CB 1.831 31.600 29.762 0.012 0.000 1.638 362 H HN 0.273 nan 8.280 nan 0.000 0.624 363 G N 1.894 110.754 108.800 0.099 0.000 2.198 363 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.257 363 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.257 363 G C 0.590 175.554 174.900 0.106 0.000 1.042 363 G CA -0.021 45.134 45.100 0.091 0.000 0.791 363 G HN 0.426 nan 8.290 nan 0.000 0.502 364 R N -0.666 119.842 120.500 0.015 0.000 2.702 364 R HA 0.217 4.556 4.340 -0.003 0.000 0.314 364 R C 1.572 177.640 176.300 -0.387 0.000 1.152 364 R CA 0.019 55.999 56.100 -0.201 0.000 1.097 364 R CB 0.166 30.393 30.300 -0.121 0.000 1.343 364 R HN 0.432 nan 8.270 nan 0.000 0.575 365 Q N 0.106 119.790 119.800 -0.193 0.000 2.230 365 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 365 Q C 1.422 177.302 176.000 -0.200 0.000 0.963 365 Q CA 1.390 57.101 55.803 -0.154 0.000 0.866 365 Q CB -0.345 28.367 28.738 -0.044 0.000 0.931 365 Q HN 0.593 nan 8.270 nan 0.000 0.452 366 Y N 0.052 120.330 120.300 -0.037 0.000 2.193 366 Y HA -0.195 4.353 4.550 -0.003 0.000 0.285 366 Y C 1.642 177.473 175.900 -0.115 0.000 1.166 366 Y CA 1.080 59.149 58.100 -0.053 0.000 1.181 366 Y CB -0.655 37.820 38.460 0.026 0.000 0.976 366 Y HN -0.085 nan 8.280 nan 0.000 0.520 367 R N 0.585 120.587 120.500 -0.830 0.000 2.117 367 R HA -0.123 4.215 4.340 -0.003 0.000 0.243 367 R C 2.130 178.202 176.300 -0.381 0.000 1.143 367 R CA 1.700 57.322 56.100 -0.797 0.000 0.968 367 R CB -0.711 29.222 30.300 -0.611 0.000 0.863 367 R HN 0.380 nan 8.270 nan 0.000 0.444 368 V N 0.749 120.529 119.914 -0.222 0.000 2.719 368 V HA -0.159 3.959 4.120 -0.003 0.000 0.252 368 V C 2.137 178.151 176.094 -0.134 0.000 1.065 368 V CA 1.599 63.846 62.300 -0.088 0.000 1.086 368 V CB -0.299 31.504 31.823 -0.033 0.000 0.700 368 V HN 0.242 nan 8.190 nan 0.000 0.467 369 E N 0.121 120.189 120.200 -0.221 0.000 2.058 369 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 369 E C 1.987 178.380 176.600 -0.346 0.000 0.997 369 E CA 1.889 58.084 56.400 -0.342 0.000 0.801 369 E CB -0.385 29.077 29.700 -0.397 0.000 0.746 369 E HN 0.700 nan 8.360 nan 0.000 0.450 370 Y N -0.134 120.030 120.300 -0.227 0.000 2.181 370 Y HA -0.101 4.447 4.550 -0.003 0.000 0.288 370 Y C 2.315 178.171 175.900 -0.074 0.000 1.146 370 Y CA 1.079 59.104 58.100 -0.125 0.000 1.164 370 Y CB -0.636 37.785 38.460 -0.064 0.000 0.982 370 Y HN 0.155 nan 8.280 nan 0.000 0.515 371 A N 0.297 123.182 122.820 0.108 0.000 1.933 371 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 371 A C 2.268 179.842 177.584 -0.017 0.000 1.175 371 A CA 1.865 53.980 52.037 0.131 0.000 0.628 371 A CB -0.618 18.518 19.000 0.226 0.000 0.814 371 A HN 0.409 nan 8.150 nan 0.000 0.444 372 K N -0.337 119.891 120.400 -0.288 0.000 2.002 372 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 372 K C 1.664 177.918 176.600 -0.578 0.000 1.048 372 K CA 1.657 57.443 56.287 -0.836 0.000 0.930 372 K CB -0.321 31.478 32.500 -1.168 0.000 0.714 372 K HN 0.406 nan 8.250 nan 0.000 0.438 373 N N 1.022 119.493 118.700 -0.382 0.000 2.149 373 N HA -0.168 4.571 4.740 -0.003 0.000 0.188 373 N C 1.716 177.143 175.510 -0.139 0.000 1.019 373 N CA 1.427 54.333 53.050 -0.240 0.000 0.857 373 N CB -0.496 37.878 38.487 -0.188 0.000 0.997 373 N HN 0.333 nan 8.380 nan 0.000 0.426 374 A N 0.969 123.741 122.820 -0.081 0.000 1.883 374 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 374 A C 2.285 179.829 177.584 -0.066 0.000 1.186 374 A CA 1.872 53.880 52.037 -0.049 0.000 0.624 374 A CB -0.548 18.451 19.000 -0.001 0.000 0.822 374 A HN 0.284 nan 8.150 nan 0.000 0.444 375 M N 0.143 119.712 119.600 -0.052 0.000 2.132 375 M HA -0.022 4.456 4.480 -0.003 0.000 0.263 375 M C 1.743 178.033 176.300 -0.016 0.000 1.065 375 M CA 1.612 56.913 55.300 0.002 0.000 1.122 375 M CB -0.631 32.029 32.600 0.100 0.000 1.365 375 M HN 0.377 nan 8.290 nan 0.000 0.411 376 I N -0.419 120.129 120.570 -0.036 0.000 2.264 376 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 376 I C 2.472 178.543 176.117 -0.076 0.000 1.111 376 I CA 1.311 62.605 61.300 -0.009 0.000 1.382 376 I CB -0.559 37.421 38.000 -0.033 0.000 1.060 376 I HN 0.327 nan 8.210 nan 0.000 0.418 377 R N 1.467 121.901 120.500 -0.109 0.000 2.115 377 R HA -0.084 4.254 4.340 -0.003 0.000 0.230 377 R C 2.123 178.295 176.300 -0.215 0.000 1.111 377 R CA 1.343 57.360 56.100 -0.138 0.000 0.976 377 R CB -0.631 29.596 30.300 -0.122 0.000 0.870 377 R HN 0.317 nan 8.270 nan 0.000 0.445 378 L N -0.259 120.808 121.223 -0.260 0.000 1.994 378 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 378 L C 2.188 178.655 176.870 -0.673 0.000 1.071 378 L CA 1.651 56.200 54.840 -0.484 0.000 0.745 378 L CB -0.688 41.110 42.059 -0.435 0.000 0.892 378 L HN 0.411 nan 8.230 nan 0.000 0.431 379 A N -0.502 122.089 122.820 -0.382 0.000 1.884 379 A HA -0.346 3.972 4.320 -0.003 0.000 0.219 379 A C 2.047 179.491 177.584 -0.235 0.000 1.197 379 A CA 2.214 54.109 52.037 -0.236 0.000 0.637 379 A CB -0.802 18.202 19.000 0.006 0.000 0.827 379 A HN 0.599 nan 8.150 nan 0.000 0.450 380 Q N -0.138 119.563 119.800 -0.165 0.000 2.152 380 Q HA -0.201 4.137 4.340 -0.003 0.000 0.206 380 Q C 2.489 178.380 176.000 -0.182 0.000 0.985 380 Q CA 2.192 57.918 55.803 -0.128 0.000 0.863 380 Q CB -0.317 28.355 28.738 -0.110 0.000 0.904 380 Q HN 0.914 nan 8.270 nan 0.000 0.422 381 S N -0.594 114.947 115.700 -0.266 0.000 2.368 381 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 381 S C 1.757 176.210 174.600 -0.245 0.000 1.029 381 S CA 0.732 58.766 58.200 -0.276 0.000 0.988 381 S CB -0.543 62.478 63.200 -0.298 0.000 0.838 381 S HN 0.298 nan 8.310 nan 0.000 0.462 382 Y N 2.002 122.074 120.300 -0.381 0.000 2.128 382 Y HA -0.015 4.533 4.550 -0.003 0.000 0.284 382 Y C 2.476 178.144 175.900 -0.388 0.000 1.154 382 Y CA 0.223 57.994 58.100 -0.548 0.000 1.149 382 Y CB -1.185 36.576 38.460 -1.164 0.000 0.976 382 Y HN 0.245 nan 8.280 nan 0.000 0.505 383 L N -0.734 120.448 121.223 -0.068 0.000 2.021 383 L HA -0.297 4.041 4.340 -0.003 0.000 0.215 383 L C 2.194 179.087 176.870 0.039 0.000 1.074 383 L CA 1.739 56.683 54.840 0.174 0.000 0.760 383 L CB -0.510 41.615 42.059 0.111 0.000 0.889 383 L HN 0.105 nan 8.230 nan 0.000 0.433 384 V N -0.372 119.434 119.914 -0.181 0.000 2.270 384 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 384 V C 2.415 178.040 176.094 -0.782 0.000 1.043 384 V CA 2.062 64.076 62.300 -0.476 0.000 1.014 384 V CB -0.616 30.855 31.823 -0.585 0.000 0.645 384 V HN 0.533 nan 8.190 nan 0.000 0.447 385 E N 0.303 120.154 120.200 -0.581 0.000 2.118 385 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 385 E C 2.197 178.756 176.600 -0.069 0.000 0.992 385 E CA 1.438 57.608 56.400 -0.384 0.000 0.804 385 E CB -0.198 29.426 29.700 -0.127 0.000 0.741 385 E HN 0.570 nan 8.360 nan 0.000 0.458 386 A N 1.727 124.562 122.820 0.025 0.000 1.845 386 A HA -0.253 4.066 4.320 -0.003 0.000 0.215 386 A C 2.121 179.802 177.584 0.160 0.000 1.195 386 A CA 1.921 54.062 52.037 0.173 0.000 0.616 386 A CB -0.678 18.512 19.000 0.317 0.000 0.832 386 A HN 0.269 nan 8.150 nan 0.000 0.443 387 K N -1.536 118.934 120.400 0.117 0.000 2.144 387 K HA -0.254 4.064 4.320 -0.003 0.000 0.209 387 K C 1.762 178.385 176.600 0.038 0.000 1.047 387 K CA 2.077 58.260 56.287 -0.174 0.000 0.927 387 K CB -0.268 32.086 32.500 -0.244 0.000 0.716 387 K HN 0.669 nan 8.250 nan 0.000 0.454 388 W N 0.595 121.906 121.300 0.018 0.000 2.418 388 W HA -0.094 4.565 4.660 -0.002 0.000 0.319 388 W C 2.746 179.346 176.519 0.134 0.000 1.183 388 W CA 1.756 59.171 57.345 0.117 0.000 1.327 388 W CB -1.582 27.983 29.460 0.176 0.000 1.163 388 W HN 0.305 nan 8.180 nan 0.000 0.479 389 T N -0.994 113.778 114.554 0.363 0.000 2.788 389 T HA -0.153 4.196 4.350 -0.003 0.000 0.268 389 T C 2.085 176.889 174.700 0.173 0.000 1.044 389 T CA 1.375 63.621 62.100 0.243 0.000 1.139 389 T CB -0.782 68.209 68.868 0.204 0.000 0.867 389 T HN 0.047 nan 8.240 nan 0.000 0.454 390 L N 0.452 121.766 121.223 0.150 0.000 2.056 390 L HA 0.014 4.352 4.340 -0.003 0.000 0.207 390 L C 2.675 179.591 176.870 0.077 0.000 1.078 390 L CA 1.367 56.272 54.840 0.109 0.000 0.749 390 L CB -0.486 41.645 42.059 0.120 0.000 0.901 390 L HN 0.373 nan 8.230 nan 0.000 0.433 391 Q N -0.236 119.598 119.800 0.056 0.000 2.222 391 Q HA 0.022 4.360 4.340 -0.003 0.000 0.206 391 Q C -0.023 176.057 176.000 0.133 0.000 0.877 391 Q CA -0.154 55.682 55.803 0.054 0.000 0.958 391 Q CB -0.051 28.672 28.738 -0.025 0.000 1.075 391 Q HN 0.411 nan 8.270 nan 0.000 0.483 392 N N 0.792 119.579 118.700 0.146 0.000 2.693 392 N HA -0.277 4.461 4.740 -0.003 0.000 0.250 392 N C -0.878 174.722 175.510 0.150 0.000 1.033 392 N CA 0.011 53.144 53.050 0.139 0.000 0.747 392 N CB -0.651 37.889 38.487 0.089 0.000 0.964 392 N HN 0.425 nan 8.380 nan 0.000 0.540 393 Y N 0.969 121.311 120.300 0.070 0.000 2.531 393 Y HA 0.249 4.797 4.550 -0.002 0.000 0.347 393 Y C 0.258 176.130 175.900 -0.047 0.000 1.024 393 Y CA -0.761 57.357 58.100 0.030 0.000 1.306 393 Y CB 0.451 38.962 38.460 0.085 0.000 1.149 393 Y HN -0.034 nan 8.280 nan 0.000 0.527 394 K N 8.848 129.009 120.400 -0.399 0.000 2.368 394 K HA 0.297 4.615 4.320 -0.003 0.000 0.282 394 K C -2.878 173.265 176.600 -0.762 0.000 1.035 394 K CA -2.246 53.803 56.287 -0.396 0.000 0.973 394 K CB 0.595 32.933 32.500 -0.270 0.000 0.957 394 K HN 0.407 nan 8.250 nan 0.000 0.474 395 P HA 0.215 nan 4.420 nan 0.000 0.305 395 P C -1.136 176.050 177.300 -0.189 0.000 1.387 395 P CA -0.821 62.060 63.100 -0.365 0.000 0.903 395 P CB 1.270 32.445 31.700 -0.875 0.000 0.979 396 S N 2.902 118.548 115.700 -0.091 0.000 2.593 396 S HA -0.165 4.303 4.470 -0.003 0.000 0.303 396 S C 1.019 175.658 174.600 0.065 0.000 1.267 396 S CA -0.306 57.892 58.200 -0.002 0.000 1.047 396 S CB -0.311 62.911 63.200 0.036 0.000 0.777 396 S HN 0.513 nan 8.310 nan 0.000 0.498 397 F N 2.450 122.392 119.950 -0.013 0.000 2.192 397 F HA -0.183 4.342 4.527 -0.003 0.000 0.301 397 F C 2.217 178.109 175.800 0.153 0.000 1.079 397 F CA 1.883 59.909 58.000 0.043 0.000 1.303 397 F CB -0.221 38.798 39.000 0.032 0.000 1.024 397 F HN 0.903 nan 8.300 nan 0.000 0.494 398 E N -0.479 119.669 120.200 -0.086 0.000 2.190 398 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 398 E C 1.978 178.546 176.600 -0.053 0.000 0.978 398 E CA 0.777 57.076 56.400 -0.170 0.000 0.839 398 E CB -0.673 29.033 29.700 0.011 0.000 0.787 398 E HN 0.580 nan 8.360 nan 0.000 0.473 399 E N 0.519 120.741 120.200 0.036 0.000 2.033 399 E HA -0.227 4.122 4.350 -0.003 0.000 0.199 399 E C 1.716 178.422 176.600 0.176 0.000 1.011 399 E CA 1.644 58.121 56.400 0.127 0.000 0.815 399 E CB -0.258 29.536 29.700 0.157 0.000 0.755 399 E HN 0.376 nan 8.360 nan 0.000 0.451 400 F N 1.496 121.375 119.950 -0.117 0.000 2.154 400 F HA -0.239 4.287 4.527 -0.003 0.000 0.301 400 F C 2.270 178.050 175.800 -0.035 0.000 1.087 400 F CA 1.596 59.557 58.000 -0.065 0.000 1.274 400 F CB 0.048 38.951 39.000 -0.162 0.000 1.009 400 F HN -0.128 nan 8.300 nan 0.000 0.485 401 K N -0.065 120.348 120.400 0.022 0.000 2.280 401 K HA -0.121 4.197 4.320 -0.003 0.000 0.202 401 K C 1.817 178.394 176.600 -0.038 0.000 1.047 401 K CA 1.008 57.212 56.287 -0.139 0.000 0.942 401 K CB -0.176 31.992 32.500 -0.553 0.000 0.739 401 K HN 0.396 nan 8.250 nan 0.000 0.457 402 A N 0.081 122.898 122.820 -0.005 0.000 2.085 402 A HA 0.059 4.377 4.320 -0.003 0.000 0.208 402 A C 1.231 178.797 177.584 -0.029 0.000 1.191 402 A CA 0.465 52.495 52.037 -0.012 0.000 0.799 402 A CB 0.053 19.056 19.000 0.005 0.000 0.877 402 A HN 0.296 nan 8.150 nan 0.000 0.473 403 N N -0.274 118.420 118.700 -0.010 0.000 2.299 403 N HA 0.269 5.007 4.740 -0.003 0.000 0.187 403 N C 1.442 176.850 175.510 -0.171 0.000 1.099 403 N CA 0.681 53.674 53.050 -0.096 0.000 0.867 403 N CB 0.263 38.669 38.487 -0.136 0.000 0.974 403 N HN 0.402 nan 8.380 nan 0.000 0.477 404 A N 0.365 123.075 122.820 -0.183 0.000 1.930 404 A HA 0.084 4.402 4.320 -0.003 0.000 0.215 404 A C 1.927 179.451 177.584 -0.100 0.000 1.176 404 A CA 0.673 52.568 52.037 -0.235 0.000 0.632 404 A CB -0.398 18.360 19.000 -0.403 0.000 0.819 404 A HN 0.151 nan 8.150 nan 0.000 0.445 405 L N -0.343 120.833 121.223 -0.078 0.000 2.027 405 L HA -0.091 4.247 4.340 -0.003 0.000 0.206 405 L C -0.444 176.349 176.870 -0.129 0.000 1.074 405 L CA 1.289 56.073 54.840 -0.093 0.000 0.745 405 L CB -1.407 40.588 42.059 -0.107 0.000 0.898 405 L HN 0.199 nan 8.230 nan 0.000 0.433 406 P HA -0.231 nan 4.420 nan 0.000 0.216 406 P C 1.557 178.748 177.300 -0.182 0.000 1.157 406 P CA 2.159 65.162 63.100 -0.162 0.000 0.880 406 P CB -0.393 31.203 31.700 -0.174 0.000 0.791 407 T N -4.368 110.083 114.554 -0.172 0.000 3.139 407 T HA -0.165 4.184 4.350 -0.003 0.000 0.267 407 T C 1.856 176.506 174.700 -0.083 0.000 1.164 407 T CA 0.805 62.815 62.100 -0.151 0.000 1.075 407 T CB -1.711 67.138 68.868 -0.031 0.000 0.904 407 T HN 0.113 nan 8.240 nan 0.000 0.540 408 c N 0.894 119.419 118.600 -0.126 0.000 2.432 408 c HA 0.292 4.860 4.570 -0.003 0.000 0.277 408 c C 2.669 176.696 174.090 -0.105 0.000 1.249 408 c CA 1.176 57.400 56.329 -0.174 0.000 1.725 408 c CB -1.551 40.790 42.510 -0.283 0.000 2.028 408 c HN 0.981 nan 8.230 nan 0.000 0.477 409 G N -2.145 106.611 108.800 -0.074 0.000 2.157 409 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.248 409 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.248 409 G C 0.457 175.420 174.900 0.105 0.000 0.979 409 G CA 0.552 45.645 45.100 -0.012 0.000 0.650 409 G HN 0.506 nan 8.290 nan 0.000 0.529 410 Y N 0.242 120.440 120.300 -0.171 0.000 2.420 410 Y HA 0.372 4.920 4.550 -0.003 0.000 0.292 410 Y C 2.909 178.691 175.900 -0.197 0.000 1.119 410 Y CA 1.139 59.126 58.100 -0.189 0.000 1.229 410 Y CB -0.499 37.841 38.460 -0.200 0.000 1.026 410 Y HN 0.428 nan 8.280 nan 0.000 0.554 411 A N -0.396 122.400 122.820 -0.041 0.000 1.930 411 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 411 A C 2.327 179.832 177.584 -0.131 0.000 1.175 411 A CA 1.461 53.427 52.037 -0.118 0.000 0.627 411 A CB -0.588 18.339 19.000 -0.121 0.000 0.815 411 A HN 0.335 nan 8.150 nan 0.000 0.443 412 M N -0.312 119.232 119.600 -0.094 0.000 2.229 412 M HA -0.019 4.460 4.480 -0.003 0.000 0.264 412 M C 1.694 177.925 176.300 -0.114 0.000 1.063 412 M CA 1.543 56.798 55.300 -0.075 0.000 1.114 412 M CB -0.701 31.875 32.600 -0.040 0.000 1.387 412 M HN 0.431 nan 8.290 nan 0.000 0.420 413 L N -0.365 120.755 121.223 -0.172 0.000 2.127 413 L HA -0.021 4.317 4.340 -0.003 0.000 0.203 413 L C 2.709 179.333 176.870 -0.410 0.000 1.080 413 L CA 0.739 55.423 54.840 -0.261 0.000 0.768 413 L CB -0.974 40.895 42.059 -0.318 0.000 0.924 413 L HN 0.277 nan 8.230 nan 0.000 0.444 414 A N 0.903 123.448 122.820 -0.459 0.000 1.851 414 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 414 A C 2.206 179.106 177.584 -1.140 0.000 1.195 414 A CA 1.802 53.440 52.037 -0.665 0.000 0.622 414 A CB -0.801 17.939 19.000 -0.433 0.000 0.831 414 A HN 0.322 nan 8.150 nan 0.000 0.444 415 I N -0.507 119.630 120.570 -0.722 0.000 2.208 415 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 415 I C 2.467 178.394 176.117 -0.318 0.000 1.097 415 I CA 1.832 62.805 61.300 -0.545 0.000 1.363 415 I CB -0.676 37.297 38.000 -0.045 0.000 1.051 415 I HN 0.273 nan 8.210 nan 0.000 0.413 416 T N -0.020 114.403 114.554 -0.217 0.000 2.915 416 T HA -0.117 4.231 4.350 -0.003 0.000 0.269 416 T C 2.009 176.641 174.700 -0.114 0.000 1.071 416 T CA 1.532 63.590 62.100 -0.071 0.000 1.132 416 T CB -0.220 68.623 68.868 -0.042 0.000 0.878 416 T HN 0.532 nan 8.240 nan 0.000 0.479 417 S N 0.937 116.447 115.700 -0.316 0.000 2.453 417 S HA 0.031 4.499 4.470 -0.003 0.000 0.231 417 S C 1.743 176.338 174.600 -0.008 0.000 1.005 417 S CA 0.387 58.442 58.200 -0.241 0.000 0.949 417 S CB -0.920 61.954 63.200 -0.543 0.000 0.774 417 S HN 0.613 nan 8.310 nan 0.000 0.510 418 F N 1.404 121.357 119.950 0.005 0.000 2.325 418 F HA 0.029 4.554 4.527 -0.003 0.000 0.299 418 F C 2.475 178.368 175.800 0.154 0.000 1.090 418 F CA 0.156 58.166 58.000 0.015 0.000 1.392 418 F CB -0.461 38.418 39.000 -0.202 0.000 1.053 418 F HN 0.078 nan 8.300 nan 0.000 0.521 419 V N 0.585 120.704 119.914 0.342 0.000 2.250 419 V HA -0.326 3.792 4.120 -0.003 0.000 0.250 419 V C 2.495 178.679 176.094 0.151 0.000 1.060 419 V CA 2.204 64.647 62.300 0.239 0.000 1.030 419 V CB -1.426 30.471 31.823 0.123 0.000 0.643 419 V HN 0.497 nan 8.190 nan 0.000 0.445 420 G N -1.544 107.338 108.800 0.137 0.000 2.920 420 G HA2 0.146 4.104 3.960 -0.003 0.000 0.208 420 G HA3 0.146 4.104 3.960 -0.003 0.000 0.208 420 G C 0.593 175.571 174.900 0.129 0.000 1.159 420 G CA -0.197 44.960 45.100 0.095 0.000 0.784 420 G HN 0.369 nan 8.290 nan 0.000 0.535 421 M N 0.135 119.858 119.600 0.205 0.000 2.159 421 M HA 0.409 4.887 4.480 -0.003 0.000 0.293 421 M C 1.465 177.836 176.300 0.117 0.000 1.186 421 M CA -0.258 55.186 55.300 0.240 0.000 1.073 421 M CB 0.749 33.521 32.600 0.286 0.000 1.419 421 M HN 0.091 nan 8.290 nan 0.000 0.490 422 G N -0.426 108.420 108.800 0.077 0.000 2.489 422 G HA2 0.016 3.974 3.960 -0.003 0.000 0.271 422 G HA3 0.016 3.974 3.960 -0.003 0.000 0.271 422 G C 0.161 175.057 174.900 -0.006 0.000 1.427 422 G CA -0.362 44.731 45.100 -0.011 0.000 1.057 422 G HN 0.766 nan 8.290 nan 0.000 0.532 423 D N -0.761 119.616 120.400 -0.038 0.000 2.378 423 D HA -0.080 4.558 4.640 -0.003 0.000 0.227 423 D C 2.112 178.395 176.300 -0.027 0.000 1.012 423 D CA 0.084 54.071 54.000 -0.022 0.000 0.905 423 D CB 0.219 40.996 40.800 -0.038 0.000 0.895 423 D HN 0.164 nan 8.370 nan 0.000 0.532 424 I N 0.363 120.910 120.570 -0.039 0.000 2.493 424 I HA -0.134 4.034 4.170 -0.003 0.000 0.254 424 I C 0.637 176.681 176.117 -0.122 0.000 1.160 424 I CA 0.583 61.837 61.300 -0.077 0.000 1.445 424 I CB 0.310 38.267 38.000 -0.071 0.000 1.086 424 I HN -0.309 nan 8.210 nan 0.000 0.433 425 V N 0.427 120.290 119.914 -0.085 0.000 2.686 425 V HA 0.390 4.509 4.120 -0.003 0.000 0.295 425 V C 0.261 176.363 176.094 0.014 0.000 1.057 425 V CA 0.018 62.244 62.300 -0.123 0.000 1.012 425 V CB 1.345 33.144 31.823 -0.041 0.000 1.006 425 V HN 0.289 nan 8.190 nan 0.000 0.477 426 T N 4.756 119.324 114.554 0.023 0.000 2.885 426 T HA 0.349 4.697 4.350 -0.003 0.000 0.322 426 T C -2.276 172.493 174.700 0.116 0.000 1.387 426 T CA -0.741 61.402 62.100 0.072 0.000 1.041 426 T CB 2.110 70.942 68.868 -0.059 0.000 1.287 426 T HN 0.382 nan 8.240 nan 0.000 0.491 427 P HA -0.114 nan 4.420 nan 0.000 0.217 427 P C 0.955 178.250 177.300 -0.007 0.000 1.151 427 P CA 1.288 64.322 63.100 -0.110 0.000 0.849 427 P CB 0.270 31.742 31.700 -0.380 0.000 0.787 428 E N -1.345 118.823 120.200 -0.055 0.000 2.204 428 E HA -0.117 4.232 4.350 -0.003 0.000 0.195 428 E C 1.912 178.468 176.600 -0.073 0.000 0.990 428 E CA 1.364 57.731 56.400 -0.054 0.000 0.821 428 E CB -1.452 28.199 29.700 -0.083 0.000 0.750 428 E HN 0.286 nan 8.360 nan 0.000 0.477 429 T N 0.391 114.846 114.554 -0.166 0.000 2.684 429 T HA -0.171 4.177 4.350 -0.003 0.000 0.267 429 T C 1.473 176.044 174.700 -0.214 0.000 1.036 429 T CA 1.381 63.292 62.100 -0.314 0.000 1.148 429 T CB -0.465 68.028 68.868 -0.626 0.000 0.863 429 T HN 0.122 nan 8.240 nan 0.000 0.436 430 F N 1.143 120.996 119.950 -0.162 0.000 2.206 430 F HA 0.116 4.642 4.527 -0.003 0.000 0.298 430 F C 2.449 178.068 175.800 -0.301 0.000 1.090 430 F CA 0.732 58.502 58.000 -0.384 0.000 1.323 430 F CB -0.321 37.952 39.000 -1.211 0.000 1.028 430 F HN -0.021 nan 8.300 nan 0.000 0.492 431 K N -0.501 119.879 120.400 -0.032 0.000 2.063 431 K HA -0.243 4.075 4.320 -0.003 0.000 0.208 431 K C 1.876 178.538 176.600 0.104 0.000 1.048 431 K CA 1.804 58.137 56.287 0.077 0.000 0.928 431 K CB -0.570 31.979 32.500 0.081 0.000 0.713 431 K HN 0.394 nan 8.250 nan 0.000 0.442 432 W N 0.559 121.802 121.300 -0.095 0.000 2.355 432 W HA -0.170 4.488 4.660 -0.003 0.000 0.309 432 W C 1.824 178.300 176.519 -0.073 0.000 1.206 432 W CA 2.073 59.359 57.345 -0.097 0.000 1.284 432 W CB -0.487 28.884 29.460 -0.150 0.000 1.145 432 W HN 0.059 nan 8.180 nan 0.000 0.502 433 A N 0.302 123.086 122.820 -0.061 0.000 2.066 433 A HA 0.171 4.490 4.320 -0.003 0.000 0.218 433 A C 1.915 179.379 177.584 -0.201 0.000 1.157 433 A CA 1.524 53.386 52.037 -0.292 0.000 0.670 433 A CB -1.186 17.858 19.000 0.073 0.000 0.804 433 A HN 0.423 nan 8.150 nan 0.000 0.453 434 A N -0.094 122.688 122.820 -0.064 0.000 2.251 434 A HA 0.243 4.561 4.320 -0.003 0.000 0.209 434 A C 1.958 179.504 177.584 -0.064 0.000 1.187 434 A CA 1.203 53.240 52.037 -0.000 0.000 0.823 434 A CB -0.425 18.666 19.000 0.151 0.000 0.846 434 A HN 0.836 nan 8.150 nan 0.000 0.486 435 S N -1.783 113.829 115.700 -0.147 0.000 2.523 435 S HA 0.226 4.695 4.470 -0.003 0.000 0.217 435 S C 0.139 174.616 174.600 -0.205 0.000 0.996 435 S CA 0.726 58.839 58.200 -0.144 0.000 0.921 435 S CB -0.012 63.112 63.200 -0.126 0.000 0.829 435 S HN 0.381 nan 8.310 nan 0.000 0.495 436 D N 1.430 121.657 120.400 -0.289 0.000 2.922 436 D HA -0.059 4.579 4.640 -0.003 0.000 0.252 436 D C -2.837 173.259 176.300 -0.341 0.000 1.070 436 D CA 0.123 53.950 54.000 -0.288 0.000 0.813 436 D CB -1.098 39.589 40.800 -0.190 0.000 1.046 436 D HN 0.316 nan 8.370 nan 0.000 0.429 437 P HA 0.092 nan 4.420 nan 0.000 0.270 437 P C 0.743 177.868 177.300 -0.291 0.000 1.223 437 P CA -0.291 62.486 63.100 -0.537 0.000 0.785 437 P CB 0.694 31.680 31.700 -1.189 0.000 0.923 438 K N 1.271 121.585 120.400 -0.144 0.000 2.063 438 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 438 K C 1.803 178.343 176.600 -0.101 0.000 1.048 438 K CA 1.253 57.483 56.287 -0.096 0.000 0.928 438 K CB -0.720 31.758 32.500 -0.037 0.000 0.713 438 K HN 0.392 nan 8.250 nan 0.000 0.442 439 I N 0.370 120.899 120.570 -0.069 0.000 2.493 439 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 439 I C 1.574 177.622 176.117 -0.116 0.000 1.160 439 I CA 1.089 62.350 61.300 -0.066 0.000 1.445 439 I CB 0.168 38.158 38.000 -0.017 0.000 1.086 439 I HN 0.147 nan 8.210 nan 0.000 0.433 440 I N 0.090 120.552 120.570 -0.180 0.000 2.500 440 I HA -0.222 3.946 4.170 -0.003 0.000 0.252 440 I C 2.310 178.320 176.117 -0.177 0.000 1.142 440 I CA 0.819 62.004 61.300 -0.192 0.000 1.451 440 I CB -0.191 37.648 38.000 -0.268 0.000 1.093 440 I HN 0.288 nan 8.210 nan 0.000 0.430 441 Q N 0.744 120.432 119.800 -0.187 0.000 2.083 441 Q HA -0.123 4.215 4.340 -0.003 0.000 0.198 441 Q C 2.497 178.379 176.000 -0.198 0.000 0.969 441 Q CA 1.497 57.191 55.803 -0.183 0.000 0.838 441 Q CB -0.229 28.408 28.738 -0.169 0.000 0.900 441 Q HN 0.529 nan 8.270 nan 0.000 0.436 442 A N 1.691 124.401 122.820 -0.183 0.000 1.852 442 A HA -0.304 4.014 4.320 -0.003 0.000 0.217 442 A C 2.315 179.740 177.584 -0.265 0.000 1.215 442 A CA 2.508 54.417 52.037 -0.214 0.000 0.641 442 A CB -1.243 17.647 19.000 -0.183 0.000 0.838 442 A HN 0.501 nan 8.150 nan 0.000 0.450 443 S N -1.437 114.128 115.700 -0.226 0.000 2.419 443 S HA -0.159 4.310 4.470 -0.003 0.000 0.235 443 S C 1.774 176.289 174.600 -0.140 0.000 1.019 443 S CA 2.063 60.149 58.200 -0.190 0.000 0.982 443 S CB -1.193 61.960 63.200 -0.079 0.000 0.789 443 S HN 0.535 nan 8.310 nan 0.000 0.490 444 T N 2.782 117.238 114.554 -0.164 0.000 2.777 444 T HA 0.076 4.424 4.350 -0.003 0.000 0.266 444 T C 1.709 176.217 174.700 -0.320 0.000 1.040 444 T CA 1.310 63.275 62.100 -0.224 0.000 1.141 444 T CB -0.298 68.459 68.868 -0.185 0.000 0.868 444 T HN 0.330 nan 8.240 nan 0.000 0.444 445 I N 1.217 121.569 120.570 -0.365 0.000 2.142 445 I HA -0.096 4.072 4.170 -0.003 0.000 0.240 445 I C 2.393 178.223 176.117 -0.477 0.000 1.078 445 I CA 1.287 62.253 61.300 -0.557 0.000 1.343 445 I CB -1.283 36.347 38.000 -0.615 0.000 1.046 445 I HN 0.284 nan 8.210 nan 0.000 0.405 446 I N 0.846 121.207 120.570 -0.349 0.000 2.151 446 I HA -0.418 3.751 4.170 -0.003 0.000 0.243 446 I C 3.086 179.105 176.117 -0.163 0.000 1.080 446 I CA 1.754 62.931 61.300 -0.206 0.000 1.339 446 I CB -0.515 37.324 38.000 -0.269 0.000 1.039 446 I HN 0.431 nan 8.210 nan 0.000 0.409 447 c N 1.332 119.737 118.600 -0.324 0.000 2.442 447 c HA -0.205 4.363 4.570 -0.003 0.000 0.279 447 c C 3.055 176.964 174.090 -0.302 0.000 1.237 447 c CA 1.406 57.440 56.329 -0.492 0.000 1.722 447 c CB -0.793 41.015 42.510 -1.171 0.000 2.056 447 c HN 0.447 nan 8.230 nan 0.000 0.469 448 R N 0.087 120.457 120.500 -0.217 0.000 2.083 448 R HA -0.067 4.272 4.340 -0.003 0.000 0.237 448 R C 1.989 178.467 176.300 0.297 0.000 1.137 448 R CA 2.205 58.321 56.100 0.026 0.000 0.951 448 R CB -1.293 29.061 30.300 0.090 0.000 0.851 448 R HN 0.584 nan 8.270 nan 0.000 0.434 449 F N -0.066 119.873 119.950 -0.018 0.000 2.128 449 F HA -0.011 4.514 4.527 -0.003 0.000 0.295 449 F C 2.291 178.204 175.800 0.189 0.000 1.100 449 F CA 0.981 59.047 58.000 0.110 0.000 1.260 449 F CB -0.906 38.110 39.000 0.026 0.000 1.009 449 F HN 0.000 nan 8.300 nan 0.000 0.476 450 M N -0.174 119.608 119.600 0.303 0.000 2.082 450 M HA -0.269 4.209 4.480 -0.003 0.000 0.258 450 M C 1.952 178.380 176.300 0.214 0.000 1.069 450 M CA 2.179 57.619 55.300 0.234 0.000 1.102 450 M CB -0.706 32.005 32.600 0.184 0.000 1.336 450 M HN 0.071 nan 8.290 nan 0.000 0.404 451 D N 0.657 121.130 120.400 0.122 0.000 2.108 451 D HA -0.210 4.428 4.640 -0.003 0.000 0.190 451 D C 1.505 177.941 176.300 0.228 0.000 0.995 451 D CA 1.731 55.820 54.000 0.149 0.000 0.834 451 D CB -0.102 40.698 40.800 -0.000 0.000 0.967 451 D HN 0.221 nan 8.370 nan 0.000 0.446 452 D N -0.536 120.013 120.400 0.249 0.000 2.182 452 D HA -0.118 4.520 4.640 -0.003 0.000 0.201 452 D C 2.184 178.617 176.300 0.222 0.000 0.986 452 D CA 0.534 54.698 54.000 0.274 0.000 0.847 452 D CB -0.175 40.847 40.800 0.370 0.000 0.942 452 D HN 0.166 nan 8.370 nan 0.000 0.467 453 V N 0.861 120.895 119.914 0.200 0.000 2.667 453 V HA -0.126 3.992 4.120 -0.003 0.000 0.252 453 V C 2.335 178.425 176.094 -0.007 0.000 1.065 453 V CA 1.511 63.833 62.300 0.037 0.000 1.083 453 V CB -0.276 31.564 31.823 0.027 0.000 0.692 453 V HN 0.173 nan 8.190 nan 0.000 0.468 454 A N -0.679 122.234 122.820 0.156 0.000 1.903 454 A HA -0.098 4.221 4.320 -0.003 0.000 0.213 454 A C 2.127 179.857 177.584 0.242 0.000 1.185 454 A CA 0.996 53.190 52.037 0.263 0.000 0.628 454 A CB -0.333 18.855 19.000 0.314 0.000 0.830 454 A HN 0.520 nan 8.150 nan 0.000 0.446 455 E N -1.016 119.305 120.200 0.203 0.000 2.130 455 E HA -0.249 4.099 4.350 -0.003 0.000 0.196 455 E C 1.943 178.628 176.600 0.140 0.000 0.998 455 E CA 1.375 57.872 56.400 0.162 0.000 0.806 455 E CB -0.240 29.566 29.700 0.177 0.000 0.738 455 E HN 0.750 nan 8.360 nan 0.000 0.459 456 H N 0.688 119.794 119.070 0.060 0.000 2.344 456 H HA 0.057 4.612 4.556 -0.003 0.000 0.307 456 H C 1.968 177.278 175.328 -0.031 0.000 1.057 456 H CA 1.106 57.185 56.048 0.051 0.000 1.373 456 H CB 0.256 30.088 29.762 0.116 0.000 1.421 456 H HN -0.056 nan 8.280 nan 0.000 0.532 457 K N -0.610 119.739 120.400 -0.085 0.000 2.360 457 K HA -0.071 4.248 4.320 -0.003 0.000 0.201 457 K C -0.448 175.689 176.600 -0.772 0.000 1.046 457 K CA 0.775 56.733 56.287 -0.547 0.000 0.940 457 K CB 0.204 32.040 32.500 -1.106 0.000 0.748 457 K HN 0.000 nan 8.250 nan 0.000 0.465 466 C N 1.512 120.941 119.300 0.215 0.000 2.092 466 C HA -0.088 4.370 4.460 -0.003 0.000 0.187 466 C C 0.719 175.892 174.990 0.306 0.000 1.195 466 C CA 0.901 60.095 59.018 0.293 0.000 2.928 466 C CB -2.083 25.896 27.740 0.399 0.000 1.741 466 C HN 0.408 nan 8.230 nan 0.000 0.252 467 S N 2.175 118.028 115.700 0.256 0.000 2.451 467 S HA 0.643 5.112 4.470 -0.003 0.000 0.301 467 S C 0.898 175.622 174.600 0.208 0.000 1.116 467 S CA 0.025 58.383 58.200 0.262 0.000 1.093 467 S CB 1.453 64.811 63.200 0.264 0.000 1.017 467 S HN 1.133 nan 8.310 nan 0.000 0.482 468 A N 5.790 128.785 122.820 0.293 0.000 2.019 468 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 468 A C 1.857 179.482 177.584 0.067 0.000 1.164 468 A CA 0.993 53.124 52.037 0.156 0.000 0.644 468 A CB -0.512 18.810 19.000 0.536 0.000 0.805 468 A HN 0.820 nan 8.150 nan 0.000 0.449 469 I N 0.294 120.797 120.570 -0.113 0.000 2.394 469 I HA -0.175 3.994 4.170 -0.003 0.000 0.251 469 I C 2.309 178.241 176.117 -0.308 0.000 1.136 469 I CA 1.202 62.198 61.300 -0.506 0.000 1.425 469 I CB -1.309 36.339 38.000 -0.586 0.000 1.079 469 I HN 0.471 nan 8.210 nan 0.000 0.425 470 E N 0.010 120.136 120.200 -0.122 0.000 2.015 470 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 470 E C 2.360 178.913 176.600 -0.078 0.000 0.991 470 E CA 1.478 57.839 56.400 -0.065 0.000 0.802 470 E CB -0.329 29.393 29.700 0.038 0.000 0.759 470 E HN 0.396 nan 8.360 nan 0.000 0.447 471 C N 0.580 119.823 119.300 -0.095 0.000 2.366 471 C HA -0.237 4.221 4.460 -0.003 0.000 0.271 471 C C 2.464 177.423 174.990 -0.051 0.000 1.152 471 C CA 1.185 60.128 59.018 -0.125 0.000 1.809 471 C CB -1.107 26.401 27.740 -0.386 0.000 2.107 471 C HN 0.467 nan 8.230 nan 0.000 0.455 472 Y N -0.721 119.499 120.300 -0.133 0.000 2.502 472 Y HA 0.200 4.749 4.550 -0.002 0.000 0.295 472 Y C 2.042 177.844 175.900 -0.163 0.000 1.193 472 Y CA 0.605 58.635 58.100 -0.117 0.000 1.295 472 Y CB -0.168 38.278 38.460 -0.024 0.000 1.059 472 Y HN 0.356 nan 8.280 nan 0.000 0.514 473 M N -1.378 118.143 119.600 -0.132 0.000 2.615 473 M HA -0.000 4.478 4.480 -0.003 0.000 0.262 473 M C 1.549 177.751 176.300 -0.165 0.000 1.198 473 M CA 0.914 56.118 55.300 -0.161 0.000 1.165 473 M CB 0.394 32.903 32.600 -0.152 0.000 1.310 473 M HN 0.177 nan 8.290 nan 0.000 0.494 474 E N -0.075 120.034 120.200 -0.152 0.000 2.102 474 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 474 E C 1.540 178.025 176.600 -0.192 0.000 0.971 474 E CA 0.619 56.932 56.400 -0.146 0.000 0.821 474 E CB 0.062 29.694 29.700 -0.113 0.000 0.777 474 E HN 0.282 nan 8.360 nan 0.000 0.460 475 E N 1.293 121.351 120.200 -0.238 0.000 2.002 475 E HA -0.227 4.121 4.350 -0.003 0.000 0.213 475 E C 1.053 177.410 176.600 -0.406 0.000 1.024 475 E CA 1.656 57.852 56.400 -0.340 0.000 0.876 475 E CB -0.480 28.949 29.700 -0.451 0.000 0.799 475 E HN 0.363 nan 8.360 nan 0.000 0.497 476 Y N -0.068 119.850 120.300 -0.638 0.000 2.465 476 Y HA 0.254 4.803 4.550 -0.002 0.000 0.311 476 Y C 1.154 176.849 175.900 -0.342 0.000 1.204 476 Y CA -0.058 57.744 58.100 -0.496 0.000 1.272 476 Y CB -0.051 38.037 38.460 -0.619 0.000 1.083 476 Y HN 0.393 nan 8.280 nan 0.000 0.508 477 G N 1.512 110.199 108.800 -0.189 0.000 2.412 477 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.297 477 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.297 477 G C 0.017 174.846 174.900 -0.119 0.000 0.965 477 G CA 0.554 45.568 45.100 -0.143 0.000 1.134 477 G HN 0.409 nan 8.290 nan 0.000 0.511 478 V N -3.037 116.796 119.914 -0.136 0.000 3.182 478 V HA 0.989 5.107 4.120 -0.003 0.000 0.311 478 V C 0.687 176.703 176.094 -0.130 0.000 1.221 478 V CA -0.178 62.055 62.300 -0.112 0.000 1.060 478 V CB 1.522 33.292 31.823 -0.090 0.000 1.164 478 V HN 1.059 nan 8.190 nan 0.000 0.466 479 T N -2.038 112.434 114.554 -0.138 0.000 2.922 479 T HA 0.659 5.008 4.350 -0.003 0.000 0.285 479 T C 1.323 175.849 174.700 -0.290 0.000 1.005 479 T CA 0.151 62.145 62.100 -0.176 0.000 1.061 479 T CB 1.251 70.030 68.868 -0.148 0.000 1.007 479 T HN 1.695 nan 8.240 nan 0.000 0.502 480 A N 1.543 124.151 122.820 -0.353 0.000 1.916 480 A HA -0.334 3.984 4.320 -0.003 0.000 0.224 480 A C 2.337 179.326 177.584 -0.992 0.000 1.366 480 A CA 2.879 54.522 52.037 -0.657 0.000 0.692 480 A CB -1.627 17.085 19.000 -0.480 0.000 0.841 480 A HN 0.972 nan 8.150 nan 0.000 0.480 481 Q N -0.481 118.917 119.800 -0.670 0.000 2.084 481 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 481 Q C 1.882 177.687 176.000 -0.324 0.000 0.978 481 Q CA 2.322 57.818 55.803 -0.512 0.000 0.844 481 Q CB -0.430 28.192 28.738 -0.192 0.000 0.898 481 Q HN 0.776 nan 8.270 nan 0.000 0.426 482 E N -0.468 119.586 120.200 -0.243 0.000 2.130 482 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 482 E C 1.815 178.324 176.600 -0.152 0.000 0.998 482 E CA 1.104 57.419 56.400 -0.142 0.000 0.806 482 E CB -0.243 29.400 29.700 -0.094 0.000 0.738 482 E HN 0.532 nan 8.360 nan 0.000 0.459 483 A N 0.420 123.078 122.820 -0.269 0.000 1.929 483 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 483 A C 1.834 179.184 177.584 -0.390 0.000 1.176 483 A CA 0.912 52.737 52.037 -0.354 0.000 0.628 483 A CB -0.802 17.926 19.000 -0.454 0.000 0.816 483 A HN 0.342 nan 8.150 nan 0.000 0.444 484 Y N 0.266 120.364 120.300 -0.337 0.000 2.207 484 Y HA -0.263 4.285 4.550 -0.002 0.000 0.287 484 Y C 2.221 178.065 175.900 -0.094 0.000 1.156 484 Y CA 0.646 58.612 58.100 -0.224 0.000 1.182 484 Y CB -0.198 38.173 38.460 -0.147 0.000 0.979 484 Y HN 0.296 nan 8.280 nan 0.000 0.521 485 D N -0.334 120.097 120.400 0.052 0.000 2.149 485 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 485 D C 2.234 178.538 176.300 0.006 0.000 0.972 485 D CA 0.856 54.877 54.000 0.035 0.000 0.835 485 D CB -0.385 40.413 40.800 -0.002 0.000 0.966 485 D HN 0.118 nan 8.370 nan 0.000 0.476 486 V N 0.967 120.845 119.914 -0.059 0.000 2.216 486 V HA -0.244 3.875 4.120 -0.003 0.000 0.243 486 V C 2.215 178.313 176.094 0.007 0.000 1.044 486 V CA 1.336 63.548 62.300 -0.146 0.000 0.995 486 V CB -0.655 30.913 31.823 -0.424 0.000 0.633 486 V HN 0.027 nan 8.190 nan 0.000 0.446 487 F N 1.148 120.952 119.950 -0.242 0.000 2.111 487 F HA -0.227 4.298 4.527 -0.003 0.000 0.300 487 F C 2.176 178.104 175.800 0.213 0.000 1.088 487 F CA 1.818 59.790 58.000 -0.046 0.000 1.243 487 F CB -1.076 37.825 39.000 -0.166 0.000 0.996 487 F HN 0.264 nan 8.300 nan 0.000 0.483 488 N N -0.241 118.639 118.700 0.300 0.000 2.521 488 N HA -0.046 4.692 4.740 -0.003 0.000 0.188 488 N C 1.553 177.168 175.510 0.176 0.000 1.146 488 N CA 0.453 53.645 53.050 0.237 0.000 0.893 488 N CB -0.133 38.459 38.487 0.174 0.000 0.975 488 N HN 0.349 nan 8.380 nan 0.000 0.451 489 K N -0.437 120.035 120.400 0.120 0.000 2.078 489 K HA 0.083 4.401 4.320 -0.003 0.000 0.203 489 K C 1.480 178.159 176.600 0.131 0.000 1.043 489 K CA 0.592 56.915 56.287 0.060 0.000 0.960 489 K CB -0.101 32.356 32.500 -0.071 0.000 0.761 489 K HN 0.291 nan 8.250 nan 0.000 0.448 490 H N 0.011 119.175 119.070 0.158 0.000 2.390 490 H HA -0.142 4.412 4.556 -0.003 0.000 0.298 490 H C 2.034 177.381 175.328 0.032 0.000 1.106 490 H CA 1.172 57.285 56.048 0.108 0.000 1.297 490 H CB 0.173 30.066 29.762 0.220 0.000 1.375 490 H HN -0.062 nan 8.280 nan 0.000 0.509 491 V N 0.872 120.938 119.914 0.254 0.000 2.295 491 V HA -0.209 3.910 4.120 -0.003 0.000 0.246 491 V C 2.120 178.383 176.094 0.281 0.000 1.049 491 V CA 1.739 64.163 62.300 0.206 0.000 1.024 491 V CB -0.219 31.778 31.823 0.290 0.000 0.648 491 V HN 0.473 nan 8.190 nan 0.000 0.447 492 E N -0.435 119.921 120.200 0.260 0.000 2.268 492 E HA -0.147 4.202 4.350 -0.003 0.000 0.195 492 E C 2.397 179.114 176.600 0.195 0.000 0.995 492 E CA 1.246 57.792 56.400 0.244 0.000 0.836 492 E CB -0.214 29.570 29.700 0.139 0.000 0.763 492 E HN 0.509 nan 8.360 nan 0.000 0.491 493 S N 0.075 115.882 115.700 0.177 0.000 2.414 493 S HA 0.013 4.481 4.470 -0.003 0.000 0.227 493 S C 1.981 176.652 174.600 0.119 0.000 1.022 493 S CA 0.802 59.111 58.200 0.183 0.000 0.958 493 S CB 0.090 63.458 63.200 0.280 0.000 0.797 493 S HN 0.317 nan 8.310 nan 0.000 0.493 494 A N 0.034 122.895 122.820 0.068 0.000 1.933 494 A HA -0.066 4.253 4.320 -0.003 0.000 0.218 494 A C 1.774 179.290 177.584 -0.113 0.000 1.175 494 A CA 1.233 53.227 52.037 -0.072 0.000 0.628 494 A CB -1.040 17.843 19.000 -0.194 0.000 0.814 494 A HN 0.757 nan 8.150 nan 0.000 0.444 495 W N 0.184 121.481 121.300 -0.006 0.000 2.402 495 W HA -0.046 4.612 4.660 -0.003 0.000 0.286 495 W C 2.297 178.797 176.519 -0.032 0.000 1.221 495 W CA 1.467 58.812 57.345 0.000 0.000 1.257 495 W CB 0.060 29.535 29.460 0.026 0.000 1.120 495 W HN 0.250 nan 8.180 nan 0.000 0.551 496 K N 0.028 120.485 120.400 0.096 0.000 2.001 496 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 496 K C 1.518 178.089 176.600 -0.048 0.000 1.048 496 K CA 1.683 57.910 56.287 -0.100 0.000 0.932 496 K CB -0.465 31.713 32.500 -0.535 0.000 0.715 496 K HN -0.055 nan 8.250 nan 0.000 0.437 497 D N 1.198 121.598 120.400 -0.000 0.000 2.133 497 D HA -0.207 4.431 4.640 -0.003 0.000 0.195 497 D C 1.855 178.176 176.300 0.034 0.000 0.997 497 D CA 0.956 54.990 54.000 0.057 0.000 0.840 497 D CB -0.210 40.613 40.800 0.039 0.000 0.947 497 D HN 0.108 nan 8.370 nan 0.000 0.452 498 L N 0.582 121.808 121.223 0.004 0.000 1.988 498 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 498 L C 1.936 178.918 176.870 0.187 0.000 1.071 498 L CA 1.133 55.990 54.840 0.028 0.000 0.744 498 L CB -0.218 41.758 42.059 -0.137 0.000 0.893 498 L HN -0.060 nan 8.230 nan 0.000 0.433 499 N N -0.268 118.541 118.700 0.183 0.000 2.132 499 N HA -0.294 4.444 4.740 -0.003 0.000 0.191 499 N C 1.739 177.354 175.510 0.174 0.000 1.015 499 N CA 1.408 54.562 53.050 0.174 0.000 0.864 499 N CB -0.356 38.201 38.487 0.115 0.000 1.006 499 N HN 0.350 nan 8.380 nan 0.000 0.430 500 Q N 1.092 120.966 119.800 0.123 0.000 2.050 500 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 500 Q C 1.264 177.315 176.000 0.085 0.000 0.980 500 Q CA 1.265 57.125 55.803 0.095 0.000 0.840 500 Q CB -0.200 28.592 28.738 0.090 0.000 0.898 500 Q HN 0.181 nan 8.270 nan 0.000 0.424 501 E N -0.727 119.517 120.200 0.074 0.000 2.455 501 E HA -0.147 4.202 4.350 -0.003 0.000 0.202 501 E C 0.932 177.468 176.600 -0.107 0.000 1.045 501 E CA 0.617 57.008 56.400 -0.015 0.000 0.872 501 E CB -0.145 29.527 29.700 -0.048 0.000 0.792 501 E HN 0.417 nan 8.360 nan 0.000 0.542 502 F N -0.375 119.544 119.950 -0.052 0.000 2.749 502 F HA 0.158 4.684 4.527 -0.003 0.000 0.300 502 F C 0.906 176.638 175.800 -0.113 0.000 1.103 502 F CA -0.104 57.844 58.000 -0.087 0.000 1.342 502 F CB 0.507 39.453 39.000 -0.090 0.000 1.098 502 F HN -0.172 nan 8.300 nan 0.000 0.586 503 L N 1.460 122.719 121.223 0.060 0.000 2.313 503 L HA 0.175 4.513 4.340 -0.003 0.000 0.282 503 L C 0.288 177.126 176.870 -0.055 0.000 1.092 503 L CA -0.481 54.352 54.840 -0.011 0.000 0.831 503 L CB 0.632 42.696 42.059 0.009 0.000 1.159 503 L HN -0.104 nan 8.230 nan 0.000 0.442 504 K N 4.464 124.798 120.400 -0.110 0.000 2.511 504 K HA 0.068 4.386 4.320 -0.003 0.000 0.280 504 K C -2.202 174.360 176.600 -0.063 0.000 1.008 504 K CA -0.909 55.308 56.287 -0.117 0.000 1.050 504 K CB 0.152 32.546 32.500 -0.176 0.000 0.889 504 K HN 0.301 nan 8.250 nan 0.000 0.484 505 P HA 0.121 nan 4.420 nan 0.000 0.300 505 P C -0.933 176.311 177.300 -0.094 0.000 1.326 505 P CA -0.766 62.286 63.100 -0.080 0.000 0.844 505 P CB 1.490 33.153 31.700 -0.061 0.000 0.992 506 T N -1.492 112.982 114.554 -0.134 0.000 2.934 506 T HA 0.289 4.637 4.350 -0.003 0.000 0.283 506 T C 0.996 175.573 174.700 -0.206 0.000 1.005 506 T CA -0.557 61.440 62.100 -0.172 0.000 1.041 506 T CB 1.168 69.896 68.868 -0.233 0.000 1.042 506 T HN 0.319 nan 8.240 nan 0.000 0.505 507 E N 0.405 120.473 120.200 -0.219 0.000 2.204 507 E HA 0.040 4.388 4.350 -0.003 0.000 0.194 507 E C 0.441 176.713 176.600 -0.547 0.000 0.989 507 E CA 0.752 56.983 56.400 -0.282 0.000 0.824 507 E CB 0.046 29.680 29.700 -0.109 0.000 0.756 507 E HN 0.469 nan 8.360 nan 0.000 0.477 508 M N -0.587 118.637 119.600 -0.626 0.000 2.618 508 M HA 0.359 4.837 4.480 -0.003 0.000 0.281 508 M C -2.638 173.359 176.300 -0.506 0.000 1.267 508 M CA -2.620 52.238 55.300 -0.736 0.000 0.845 508 M CB 1.749 33.609 32.600 -1.234 0.000 1.732 508 M HN -0.325 nan 8.290 nan 0.000 0.461 509 P HA 0.158 nan 4.420 nan 0.000 0.268 509 P C 0.572 177.713 177.300 -0.265 0.000 1.208 509 P CA 0.189 63.114 63.100 -0.291 0.000 0.777 509 P CB 0.317 31.870 31.700 -0.245 0.000 0.875 510 T N 0.491 114.949 114.554 -0.160 0.000 2.620 510 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 510 T C 1.424 176.091 174.700 -0.056 0.000 1.044 510 T CA 1.498 63.557 62.100 -0.069 0.000 1.161 510 T CB -0.578 68.310 68.868 0.033 0.000 0.862 510 T HN 0.507 nan 8.240 nan 0.000 0.438 511 E N 0.407 120.575 120.200 -0.053 0.000 2.265 511 E HA -0.054 4.294 4.350 -0.003 0.000 0.196 511 E C 2.326 178.875 176.600 -0.086 0.000 0.996 511 E CA 0.425 56.811 56.400 -0.023 0.000 0.832 511 E CB -0.410 29.309 29.700 0.032 0.000 0.756 511 E HN 0.361 nan 8.360 nan 0.000 0.491 512 V N 0.850 120.642 119.914 -0.203 0.000 2.273 512 V HA -0.189 3.930 4.120 -0.003 0.000 0.242 512 V C 2.472 178.479 176.094 -0.145 0.000 1.035 512 V CA 1.054 63.175 62.300 -0.298 0.000 1.013 512 V CB -0.493 30.970 31.823 -0.601 0.000 0.652 512 V HN 0.176 nan 8.190 nan 0.000 0.452 513 L N 0.462 121.536 121.223 -0.248 0.000 2.043 513 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 513 L C 2.401 179.245 176.870 -0.043 0.000 1.075 513 L CA 1.655 56.333 54.840 -0.271 0.000 0.752 513 L CB -0.927 40.664 42.059 -0.779 0.000 0.891 513 L HN 0.375 nan 8.230 nan 0.000 0.432 514 N N 0.009 118.751 118.700 0.070 0.000 2.348 514 N HA -0.189 4.549 4.740 -0.003 0.000 0.185 514 N C 1.951 177.470 175.510 0.016 0.000 1.019 514 N CA 1.012 54.158 53.050 0.160 0.000 0.880 514 N CB -0.217 38.331 38.487 0.101 0.000 0.965 514 N HN 0.214 nan 8.380 nan 0.000 0.437 515 R N 0.408 120.881 120.500 -0.046 0.000 2.073 515 R HA 0.111 4.449 4.340 -0.003 0.000 0.234 515 R C 2.333 178.532 176.300 -0.170 0.000 1.134 515 R CA 0.993 56.992 56.100 -0.168 0.000 0.952 515 R CB -0.703 29.544 30.300 -0.089 0.000 0.850 515 R HN 0.068 nan 8.270 nan 0.000 0.433 516 S N 0.230 115.884 115.700 -0.076 0.000 2.395 516 S HA -0.028 4.441 4.470 -0.003 0.000 0.225 516 S C 1.618 176.170 174.600 -0.080 0.000 1.027 516 S CA 0.598 58.736 58.200 -0.105 0.000 0.965 516 S CB -0.232 62.938 63.200 -0.050 0.000 0.812 516 S HN 0.166 nan 8.310 nan 0.000 0.482 517 L N 2.996 124.239 121.223 0.033 0.000 1.989 517 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 517 L C 1.590 178.465 176.870 0.007 0.000 1.071 517 L CA 1.850 56.730 54.840 0.067 0.000 0.749 517 L CB -0.859 41.323 42.059 0.204 0.000 0.890 517 L HN 0.167 nan 8.230 nan 0.000 0.431 518 N N -0.512 118.169 118.700 -0.031 0.000 2.244 518 N HA -0.142 4.596 4.740 -0.003 0.000 0.183 518 N C 1.917 177.361 175.510 -0.110 0.000 1.016 518 N CA 1.458 54.473 53.050 -0.058 0.000 0.866 518 N CB -0.408 38.013 38.487 -0.110 0.000 0.980 518 N HN 0.390 nan 8.380 nan 0.000 0.430 519 L N 0.462 121.550 121.223 -0.225 0.000 2.046 519 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 519 L C 2.337 179.178 176.870 -0.049 0.000 1.077 519 L CA 1.174 55.783 54.840 -0.384 0.000 0.747 519 L CB -0.445 41.112 42.059 -0.837 0.000 0.896 519 L HN 0.128 nan 8.230 nan 0.000 0.432 520 A N 0.085 122.903 122.820 -0.003 0.000 1.933 520 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 520 A C 2.319 180.048 177.584 0.243 0.000 1.175 520 A CA 1.396 53.455 52.037 0.036 0.000 0.628 520 A CB -0.451 18.324 19.000 -0.376 0.000 0.814 520 A HN 0.328 nan 8.150 nan 0.000 0.444 521 R N -0.715 119.941 120.500 0.260 0.000 2.189 521 R HA -0.035 4.304 4.340 -0.003 0.000 0.223 521 R C 1.820 178.259 176.300 0.231 0.000 1.092 521 R CA 1.099 57.386 56.100 0.311 0.000 0.989 521 R CB -0.420 30.003 30.300 0.206 0.000 0.876 521 R HN 0.381 nan 8.270 nan 0.000 0.457 522 V N 0.807 120.837 119.914 0.194 0.000 2.427 522 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 522 V C 2.247 178.555 176.094 0.356 0.000 1.051 522 V CA 1.433 63.886 62.300 0.255 0.000 1.048 522 V CB -0.274 31.682 31.823 0.221 0.000 0.666 522 V HN 0.275 nan 8.190 nan 0.000 0.456 523 M N -0.431 119.351 119.600 0.305 0.000 2.067 523 M HA -0.164 4.315 4.480 -0.003 0.000 0.260 523 M C 2.055 178.564 176.300 0.349 0.000 1.069 523 M CA 1.873 57.345 55.300 0.286 0.000 1.117 523 M CB -1.459 31.214 32.600 0.121 0.000 1.334 523 M HN 0.341 nan 8.290 nan 0.000 0.407 524 D N 0.195 120.782 120.400 0.313 0.000 2.123 524 D HA -0.123 4.516 4.640 -0.003 0.000 0.196 524 D C 1.973 178.386 176.300 0.189 0.000 0.992 524 D CA 1.028 55.165 54.000 0.230 0.000 0.833 524 D CB 0.238 41.129 40.800 0.153 0.000 0.954 524 D HN 0.085 nan 8.370 nan 0.000 0.455 525 V N -0.126 119.918 119.914 0.217 0.000 2.667 525 V HA -0.134 3.984 4.120 -0.003 0.000 0.252 525 V C 1.745 177.974 176.094 0.224 0.000 1.065 525 V CA 0.982 63.402 62.300 0.200 0.000 1.083 525 V CB -0.011 31.952 31.823 0.234 0.000 0.692 525 V HN 0.248 nan 8.190 nan 0.000 0.468 526 L N -2.380 119.033 121.223 0.316 0.000 2.547 526 L HA 0.278 4.616 4.340 -0.003 0.000 0.218 526 L C 0.613 177.526 176.870 0.071 0.000 1.048 526 L CA 0.717 55.699 54.840 0.236 0.000 0.859 526 L CB -0.348 41.948 42.059 0.396 0.000 1.128 526 L HN 0.280 nan 8.230 nan 0.000 0.483 527 Y N 1.121 121.511 120.300 0.151 0.000 2.849 527 Y HA 0.351 4.899 4.550 -0.003 0.000 0.356 527 Y C 0.904 176.864 175.900 0.101 0.000 1.236 527 Y CA -0.414 57.755 58.100 0.115 0.000 1.508 527 Y CB -0.171 38.364 38.460 0.124 0.000 1.619 527 Y HN 0.165 nan 8.280 nan 0.000 0.513 528 R N -1.598 118.980 120.500 0.129 0.000 2.471 528 R HA 0.283 4.621 4.340 -0.003 0.000 0.326 528 R C -0.137 176.150 176.300 -0.022 0.000 0.875 528 R CA -0.248 55.924 56.100 0.120 0.000 1.102 528 R CB 0.681 31.054 30.300 0.122 0.000 1.749 528 R HN 0.314 nan 8.270 nan 0.000 0.487 536 V N -0.286 119.677 119.914 0.081 0.000 3.214 536 V HA 0.839 4.957 4.120 -0.003 0.000 0.330 536 V C 0.574 176.767 176.094 0.166 0.000 1.403 536 V CA 0.133 62.524 62.300 0.153 0.000 1.143 536 V CB 0.016 31.865 31.823 0.042 0.000 1.098 536 V HN 1.120 nan 8.190 nan 0.000 0.463 537 G N 1.877 110.740 108.800 0.105 0.000 2.731 537 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.686 537 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.686 537 G C -0.081 174.815 174.900 -0.007 0.000 1.395 537 G CA 0.015 45.121 45.100 0.010 0.000 0.870 537 G HN 0.521 nan 8.290 nan 0.000 0.591 538 K N 1.147 121.529 120.400 -0.029 0.000 2.217 538 K HA 0.358 4.676 4.320 -0.003 0.000 0.202 538 K C 2.921 179.514 176.600 -0.013 0.000 1.051 538 K CA 2.070 58.347 56.287 -0.016 0.000 0.952 538 K CB -0.424 32.063 32.500 -0.021 0.000 0.736 538 K HN 1.008 nan 8.250 nan 0.000 0.453 539 A N 1.626 124.429 122.820 -0.028 0.000 1.851 539 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 539 A C 2.463 180.007 177.584 -0.066 0.000 1.195 539 A CA 2.185 54.211 52.037 -0.017 0.000 0.622 539 A CB -1.191 17.804 19.000 -0.009 0.000 0.831 539 A HN 0.302 nan 8.150 nan 0.000 0.444 540 A N -0.584 122.173 122.820 -0.104 0.000 1.855 540 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 540 A C 2.149 179.582 177.584 -0.251 0.000 1.191 540 A CA 1.936 53.800 52.037 -0.289 0.000 0.613 540 A CB -0.520 18.361 19.000 -0.199 0.000 0.829 540 A HN 0.511 nan 8.150 nan 0.000 0.442 541 K N -0.563 119.834 120.400 -0.005 0.000 2.360 541 K HA -0.118 4.201 4.320 -0.003 0.000 0.201 541 K C 1.729 178.406 176.600 0.128 0.000 1.046 541 K CA 1.171 57.575 56.287 0.195 0.000 0.940 541 K CB -0.322 32.265 32.500 0.145 0.000 0.748 541 K HN 0.460 nan 8.250 nan 0.000 0.465 542 G N -0.508 108.303 108.800 0.019 0.000 2.510 542 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.212 542 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.212 542 G C 1.428 176.339 174.900 0.020 0.000 1.151 542 G CA 0.455 45.579 45.100 0.041 0.000 0.817 542 G HN 0.399 nan 8.290 nan 0.000 0.534 543 G N 1.003 109.753 108.800 -0.083 0.000 2.421 543 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.217 543 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.217 543 G C 1.701 176.554 174.900 -0.079 0.000 1.143 543 G CA 0.461 45.542 45.100 -0.031 0.000 0.784 543 G HN 0.400 nan 8.290 nan 0.000 0.541 544 I N 0.941 121.305 120.570 -0.343 0.000 2.315 544 I HA -0.140 4.028 4.170 -0.003 0.000 0.248 544 I C 2.889 178.952 176.117 -0.091 0.000 1.117 544 I CA 1.190 62.305 61.300 -0.308 0.000 1.404 544 I CB -0.268 37.392 38.000 -0.566 0.000 1.071 544 I HN 0.094 nan 8.210 nan 0.000 0.419 545 T N -0.131 114.439 114.554 0.026 0.000 2.737 545 T HA -0.140 4.208 4.350 -0.003 0.000 0.265 545 T C 1.922 176.710 174.700 0.147 0.000 1.038 545 T CA 1.887 64.065 62.100 0.130 0.000 1.144 545 T CB -0.186 68.779 68.868 0.161 0.000 0.866 545 T HN 0.479 nan 8.240 nan 0.000 0.434 546 S N 0.110 115.902 115.700 0.152 0.000 2.548 546 S HA 0.263 4.731 4.470 -0.003 0.000 0.215 546 S C 1.773 176.565 174.600 0.321 0.000 0.976 546 S CA -0.137 58.181 58.200 0.196 0.000 0.908 546 S CB -0.216 63.077 63.200 0.155 0.000 0.781 546 S HN 0.355 nan 8.310 nan 0.000 0.519 547 L N -0.136 121.261 121.223 0.291 0.000 2.388 547 L HA 0.354 4.693 4.340 -0.003 0.000 0.209 547 L C 2.005 179.007 176.870 0.220 0.000 1.061 547 L CA 0.529 55.556 54.840 0.310 0.000 0.834 547 L CB -0.180 42.052 42.059 0.289 0.000 1.029 547 L HN 0.333 nan 8.230 nan 0.000 0.473 548 L N -1.185 120.151 121.223 0.188 0.000 2.435 548 L HA 0.079 4.418 4.340 -0.003 0.000 0.195 548 L C 2.254 179.277 176.870 0.255 0.000 1.072 548 L CA 0.382 55.331 54.840 0.181 0.000 0.833 548 L CB -0.009 42.075 42.059 0.043 0.000 1.081 548 L HN 0.046 nan 8.230 nan 0.000 0.485 549 I N 0.227 120.955 120.570 0.263 0.000 2.141 549 I HA -0.147 4.021 4.170 -0.003 0.000 0.236 549 I C 0.481 176.692 176.117 0.157 0.000 1.071 549 I CA 1.080 62.508 61.300 0.212 0.000 1.345 549 I CB 0.082 38.188 38.000 0.176 0.000 1.066 549 I HN 0.187 nan 8.210 nan 0.000 0.406 550 E N 2.780 123.075 120.200 0.157 0.000 2.089 550 E HA 0.193 4.542 4.350 -0.003 0.000 0.284 550 E C -2.135 174.566 176.600 0.168 0.000 1.023 550 E CA -1.928 54.552 56.400 0.133 0.000 0.819 550 E CB 0.607 30.371 29.700 0.107 0.000 1.076 550 E HN 0.166 nan 8.360 nan 0.000 0.396 551 P HA 0.028 nan 4.420 nan 0.000 0.274 551 P C -0.133 177.252 177.300 0.141 0.000 1.264 551 P CA -0.070 63.137 63.100 0.179 0.000 0.795 551 P CB 0.972 32.743 31.700 0.120 0.000 1.064 552 I N -0.219 120.441 120.570 0.149 0.000 2.440 552 I HA 0.307 4.475 4.170 -0.003 0.000 0.294 552 I C 0.577 176.723 176.117 0.048 0.000 0.995 552 I CA -0.776 60.557 61.300 0.055 0.000 1.306 552 I CB 1.291 39.304 38.000 0.023 0.000 1.407 552 I HN 0.313 nan 8.210 nan 0.000 0.501 553 A N 7.580 130.413 122.820 0.021 0.000 2.252 553 A HA 0.653 4.972 4.320 -0.003 0.000 0.309 553 A C -0.302 177.292 177.584 0.016 0.000 1.285 553 A CA -0.499 51.549 52.037 0.019 0.000 0.900 553 A CB 0.277 19.283 19.000 0.011 0.000 1.157 553 A HN 0.642 nan 8.150 nan 0.000 0.536 554 L N 0.000 121.237 121.223 0.024 0.000 2.949 554 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 554 L CA 0.000 54.857 54.840 0.028 0.000 0.813 554 L CB 0.000 42.081 42.059 0.037 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502