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 3dyu_1_B DATA FIRST_RESID 230 DATA SEQUENCE EKIPIIVGDY GPMWVYPTST FDCVVADPRK GSKMYGLKSY IEYQLTPTNT DATA SEQUENCE NRSVNHRYKH FDWLYERLLV KFGSAIPIPS LPDKQVTGRF EEEFIKMRME DATA SEQUENCE RLQAWMTRMC RHPVISESEV FQQFLNFRDE KEWKTGKRKA ERDELAGVMI DATA SEQUENCE FSTMEPEAPD LDLVEIEQKC EAVGKFTKAM DDGVKELLTV GQEHWKRCTG DATA SEQUENCE PLPKEYQKIG KALQSLATVF SSSGYQGETD LNDAITEAGK TYEEIASLVA DATA SEQUENCE EQPKKDLHFL MECNHEYKGF LGCFPDIIGT HKGAIEKVKE SDKLVATSKI DATA SEQUENCE TLQDKQNMVK RVSIMSYALQ AEMNHFHSNR IYDYNSVIRL YLEQQVQFYE DATA SEQUENCE TIAEKLRQAL SRFPVM 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 230 E HA 0.000 nan 4.350 nan 0.000 0.291 230 E C 0.000 176.613 176.600 0.021 0.000 1.382 230 E CA 0.000 56.410 56.400 0.017 0.000 0.976 230 E CB 0.000 29.708 29.700 0.013 0.000 0.812 231 K N 3.191 123.603 120.400 0.021 0.000 2.316 231 K HA 0.368 4.688 4.320 -0.001 0.000 0.289 231 K C -0.246 176.363 176.600 0.014 0.000 1.070 231 K CA -0.148 56.152 56.287 0.021 0.000 0.928 231 K CB 0.715 33.227 32.500 0.020 0.000 1.039 231 K HN 0.320 nan 8.250 nan 0.000 0.480 232 I N 6.066 126.655 120.570 0.031 0.000 2.649 232 I HA 0.187 4.356 4.170 -0.001 0.000 0.275 232 I C -2.520 173.666 176.117 0.115 0.000 1.153 232 I CA -2.239 59.082 61.300 0.034 0.000 1.069 232 I CB 1.092 39.103 38.000 0.018 0.000 1.227 232 I HN 0.406 nan 8.210 nan 0.000 0.505 233 P HA 0.591 nan 4.420 nan 0.000 0.290 233 P C -0.698 176.728 177.300 0.211 0.000 1.283 233 P CA -0.540 62.637 63.100 0.129 0.000 0.869 233 P CB 2.492 34.239 31.700 0.079 0.000 1.100 234 I N 3.222 123.861 120.570 0.116 0.000 2.447 234 I HA 0.416 4.586 4.170 -0.001 0.000 0.287 234 I C 0.560 176.667 176.117 -0.016 0.000 1.023 234 I CA -1.011 60.327 61.300 0.064 0.000 1.083 234 I CB 1.792 39.782 38.000 -0.018 0.000 1.245 234 I HN 0.303 nan 8.210 nan 0.000 0.434 235 I N 4.279 124.864 120.570 0.025 0.000 2.982 235 I HA 0.771 4.940 4.170 -0.001 0.000 0.312 235 I C -0.746 175.394 176.117 0.037 0.000 1.041 235 I CA -0.800 60.511 61.300 0.019 0.000 1.053 235 I CB 1.988 40.015 38.000 0.045 0.000 1.248 235 I HN 0.168 nan 8.210 nan 0.000 0.471 236 V N 1.223 121.164 119.914 0.044 0.000 3.093 236 V HA 0.947 5.066 4.120 -0.001 0.000 0.320 236 V C 0.595 176.720 176.094 0.051 0.000 1.093 236 V CA 0.053 62.394 62.300 0.069 0.000 1.016 236 V CB 1.211 33.083 31.823 0.082 0.000 1.096 236 V HN 1.143 nan 8.190 nan 0.000 0.452 237 G N -0.543 108.291 108.800 0.057 0.000 2.634 237 G HA2 0.348 4.307 3.960 -0.001 0.000 0.309 237 G HA3 0.348 4.307 3.960 -0.001 0.000 0.309 237 G C -0.386 174.557 174.900 0.071 0.000 1.299 237 G CA -0.117 45.006 45.100 0.039 0.000 0.798 237 G HN 0.483 nan 8.290 nan 0.000 0.490 238 D N -0.599 119.848 120.400 0.079 0.000 2.117 238 D HA -0.067 4.573 4.640 -0.001 0.000 0.198 238 D C 1.601 178.074 176.300 0.289 0.000 0.982 238 D CA 1.316 55.413 54.000 0.161 0.000 0.828 238 D CB 0.070 40.977 40.800 0.179 0.000 0.967 238 D HN 0.257 nan 8.370 nan 0.000 0.464 239 Y N 0.781 121.076 120.300 -0.009 0.000 2.578 239 Y HA 0.282 4.831 4.550 -0.001 0.000 0.297 239 Y C 1.838 177.733 175.900 -0.009 0.000 1.176 239 Y CA 0.178 58.268 58.100 -0.016 0.000 1.315 239 Y CB -0.275 38.175 38.460 -0.017 0.000 1.031 239 Y HN -0.003 nan 8.280 nan 0.000 0.524 240 G N -0.127 108.769 108.800 0.160 0.000 2.526 240 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.250 240 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.250 240 G C -2.771 172.181 174.900 0.086 0.000 1.289 240 G CA -1.025 44.132 45.100 0.095 0.000 0.947 240 G HN -0.065 nan 8.290 nan 0.000 0.517 241 P HA 0.363 nan 4.420 nan 0.000 0.266 241 P C 0.107 177.402 177.300 -0.007 0.000 1.193 241 P CA 0.948 64.095 63.100 0.079 0.000 0.770 241 P CB 0.434 32.238 31.700 0.172 0.000 0.836 242 M N -0.797 118.774 119.600 -0.047 0.000 2.732 242 M HA 0.468 4.948 4.480 -0.001 0.000 0.272 242 M C -1.282 174.988 176.300 -0.050 0.000 1.203 242 M CA -1.007 54.256 55.300 -0.063 0.000 0.841 242 M CB 1.459 34.130 32.600 0.117 0.000 1.685 242 M HN 0.118 nan 8.290 nan 0.000 0.492 243 W N 0.334 121.722 121.300 0.145 0.000 2.030 243 W HA 0.557 5.216 4.660 -0.001 0.000 0.360 243 W C -0.144 176.377 176.519 0.004 0.000 1.370 243 W CA -0.886 56.428 57.345 -0.051 0.000 1.433 243 W CB 0.488 29.734 29.460 -0.357 0.000 1.204 243 W HN 0.337 nan 8.180 nan 0.000 0.649 244 V N 2.371 122.416 119.914 0.220 0.000 2.334 244 V HA 0.080 4.200 4.120 -0.001 0.000 0.267 244 V C -0.720 175.419 176.094 0.075 0.000 1.040 244 V CA -0.860 61.544 62.300 0.172 0.000 0.866 244 V CB -0.932 30.960 31.823 0.115 0.000 1.019 244 V HN 0.236 nan 8.190 nan 0.000 0.468 245 Y N 6.998 127.344 120.300 0.078 0.000 2.377 245 Y HA 0.346 4.895 4.550 -0.001 0.000 0.330 245 Y C -1.002 174.920 175.900 0.037 0.000 1.108 245 Y CA -2.543 55.583 58.100 0.044 0.000 1.308 245 Y CB 0.114 38.595 38.460 0.035 0.000 1.216 245 Y HN 0.490 nan 8.280 nan 0.000 0.518 246 P HA 0.017 nan 4.420 nan 0.000 0.270 246 P C 0.419 177.791 177.300 0.120 0.000 1.223 246 P CA -0.061 63.105 63.100 0.111 0.000 0.785 246 P CB 1.195 32.960 31.700 0.108 0.000 0.923 247 T N -2.661 111.949 114.554 0.094 0.000 2.978 247 T HA -0.028 4.322 4.350 -0.001 0.000 0.262 247 T C 1.115 175.862 174.700 0.079 0.000 1.063 247 T CA 0.572 62.718 62.100 0.077 0.000 1.140 247 T CB -0.633 68.271 68.868 0.059 0.000 0.886 247 T HN 0.528 nan 8.240 nan 0.000 0.470 248 S N 2.550 118.305 115.700 0.091 0.000 3.170 248 S HA 0.376 4.845 4.470 -0.001 0.000 0.257 248 S C 0.064 174.760 174.600 0.160 0.000 1.284 248 S CA -0.809 57.452 58.200 0.103 0.000 0.973 248 S CB -0.485 62.765 63.200 0.083 0.000 1.330 248 S HN 0.304 nan 8.310 nan 0.000 0.493 249 T N 3.500 118.140 114.554 0.144 0.000 2.855 249 T HA 0.431 4.781 4.350 -0.001 0.000 0.314 249 T C -0.295 174.556 174.700 0.251 0.000 1.077 249 T CA -0.110 62.083 62.100 0.155 0.000 1.095 249 T CB -0.134 68.781 68.868 0.078 0.000 0.987 249 T HN 0.830 nan 8.240 nan 0.000 0.546 250 F N -0.250 119.733 119.950 0.054 0.000 2.635 250 F HA 0.700 5.227 4.527 -0.001 0.000 0.314 250 F C -1.308 174.539 175.800 0.078 0.000 1.119 250 F CA -1.240 56.798 58.000 0.063 0.000 1.000 250 F CB 1.353 40.394 39.000 0.068 0.000 1.278 250 F HN 0.444 nan 8.300 nan 0.000 0.446 251 D N 1.684 122.141 120.400 0.096 0.000 2.666 251 D HA 0.701 5.341 4.640 -0.001 0.000 0.252 251 D C -1.461 174.959 176.300 0.200 0.000 1.143 251 D CA -0.336 53.671 54.000 0.012 0.000 1.096 251 D CB 2.302 43.122 40.800 0.034 0.000 1.260 251 D HN 0.986 nan 8.370 nan 0.000 0.633 252 C N 0.772 120.173 119.300 0.169 0.000 3.181 252 C HA 0.635 5.095 4.460 -0.001 0.000 0.362 252 C C -1.371 173.728 174.990 0.182 0.000 1.125 252 C CA -0.455 58.696 59.018 0.223 0.000 1.265 252 C CB 0.307 28.227 27.740 0.301 0.000 1.632 252 C HN 0.309 nan 8.230 nan 0.000 0.525 253 V N 4.599 124.616 119.914 0.172 0.000 2.713 253 V HA 0.759 4.879 4.120 -0.001 0.000 0.307 253 V C -0.317 175.886 176.094 0.183 0.000 1.052 253 V CA -0.380 62.011 62.300 0.152 0.000 0.967 253 V CB 1.870 33.766 31.823 0.121 0.000 1.019 253 V HN 0.762 nan 8.190 nan 0.000 0.459 254 V N 2.889 122.907 119.914 0.173 0.000 2.532 254 V HA 0.886 5.005 4.120 -0.001 0.000 0.294 254 V C 0.016 176.219 176.094 0.181 0.000 1.036 254 V CA 0.274 62.697 62.300 0.205 0.000 0.876 254 V CB 0.992 32.926 31.823 0.185 0.000 1.012 254 V HN 1.205 nan 8.190 nan 0.000 0.432 255 A N 2.940 125.880 122.820 0.201 0.000 2.806 255 A HA 0.766 5.085 4.320 -0.001 0.000 0.310 255 A C -0.783 176.900 177.584 0.165 0.000 1.169 255 A CA -0.291 51.853 52.037 0.178 0.000 0.621 255 A CB 0.772 19.845 19.000 0.122 0.000 1.412 255 A HN 0.635 nan 8.150 nan 0.000 0.576 256 D N 0.396 120.865 120.400 0.114 0.000 2.956 256 D HA -0.092 4.548 4.640 -0.001 0.000 0.240 256 D C -2.251 174.077 176.300 0.046 0.000 1.141 256 D CA 1.142 55.185 54.000 0.071 0.000 0.820 256 D CB -0.994 39.839 40.800 0.055 0.000 0.988 256 D HN 0.368 nan 8.370 nan 0.000 0.417 257 P HA -0.088 nan 4.420 nan 0.000 0.252 257 P C 0.720 177.966 177.300 -0.089 0.000 1.183 257 P CA 0.287 63.333 63.100 -0.090 0.000 0.973 257 P CB 0.345 32.022 31.700 -0.039 0.000 0.990 258 R N 2.723 123.158 120.500 -0.108 0.000 2.697 258 R HA 0.413 4.752 4.340 -0.001 0.000 0.262 258 R C 0.500 176.736 176.300 -0.107 0.000 1.255 258 R CA -0.425 55.626 56.100 -0.082 0.000 1.136 258 R CB -0.037 30.227 30.300 -0.060 0.000 1.169 258 R HN 0.295 nan 8.270 nan 0.000 0.594 259 K N -0.511 119.824 120.400 -0.110 0.000 2.615 259 K HA 0.458 4.777 4.320 -0.001 0.000 0.249 259 K C -1.055 175.426 176.600 -0.199 0.000 0.977 259 K CA -0.243 55.955 56.287 -0.149 0.000 0.833 259 K CB 1.510 33.934 32.500 -0.127 0.000 1.208 259 K HN 0.738 nan 8.250 nan 0.000 0.443 260 G N 0.450 109.030 108.800 -0.367 0.000 2.730 260 G HA2 0.661 4.620 3.960 -0.001 0.000 0.289 260 G HA3 0.661 4.620 3.960 -0.001 0.000 0.289 260 G C -1.400 173.078 174.900 -0.703 0.000 1.341 260 G CA -0.690 44.183 45.100 -0.379 0.000 0.932 260 G HN 0.505 nan 8.290 nan 0.000 0.481 261 S N -1.192 114.378 115.700 -0.216 0.000 2.569 261 S HA 0.745 5.214 4.470 -0.001 0.000 0.280 261 S C -0.960 173.825 174.600 0.309 0.000 1.111 261 S CA -0.699 57.512 58.200 0.018 0.000 0.887 261 S CB 1.789 64.991 63.200 0.004 0.000 1.095 261 S HN 0.659 nan 8.310 nan 0.000 0.476 262 K N 3.944 124.543 120.400 0.332 0.000 3.152 262 K HA 0.197 4.516 4.320 -0.001 0.000 0.206 262 K C -0.892 175.764 176.600 0.093 0.000 1.284 262 K CA -0.161 56.294 56.287 0.279 0.000 0.813 262 K CB -0.260 32.498 32.500 0.430 0.000 1.185 262 K HN 0.901 nan 8.250 nan 0.000 0.550 263 M N 2.664 122.254 119.600 -0.016 0.000 3.941 263 M HA -0.285 4.195 4.480 -0.001 0.000 0.157 263 M C -0.906 175.151 176.300 -0.405 0.000 1.519 263 M CA 1.270 56.477 55.300 -0.156 0.000 1.065 263 M CB -1.278 31.198 32.600 -0.206 0.000 1.340 263 M HN 0.514 nan 8.290 nan 0.000 0.294 264 Y N -0.020 120.319 120.300 0.066 0.000 2.861 264 Y HA 0.397 4.947 4.550 -0.001 0.000 0.284 264 Y C 1.430 177.359 175.900 0.049 0.000 1.006 264 Y CA 0.323 58.460 58.100 0.062 0.000 1.245 264 Y CB 0.949 39.459 38.460 0.084 0.000 1.415 264 Y HN 1.038 nan 8.280 nan 0.000 0.586 265 G N 1.336 110.223 108.800 0.145 0.000 3.226 265 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.270 265 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.270 265 G C -0.496 174.455 174.900 0.084 0.000 1.592 265 G CA 0.036 45.191 45.100 0.091 0.000 1.055 265 G HN 0.095 nan 8.290 nan 0.000 0.582 266 L N 1.533 122.809 121.223 0.088 0.000 2.828 266 L HA 0.836 5.175 4.340 -0.001 0.000 0.233 266 L C 0.270 177.210 176.870 0.117 0.000 1.250 266 L CA 0.025 54.904 54.840 0.067 0.000 1.125 266 L CB 0.229 42.313 42.059 0.041 0.000 1.432 266 L HN 0.434 nan 8.230 nan 0.000 0.444 267 K N -0.132 120.364 120.400 0.160 0.000 3.365 267 K HA 0.346 4.665 4.320 -0.001 0.000 0.187 267 K C -0.397 176.358 176.600 0.258 0.000 1.062 267 K CA 0.011 56.418 56.287 0.200 0.000 0.882 267 K CB 0.728 33.313 32.500 0.142 0.000 0.750 267 K HN 0.202 nan 8.250 nan 0.000 0.479 268 S N 1.853 117.692 115.700 0.232 0.000 2.416 268 S HA 0.150 4.619 4.470 -0.001 0.000 0.287 268 S C -0.483 174.272 174.600 0.258 0.000 1.139 268 S CA -0.597 57.684 58.200 0.135 0.000 1.058 268 S CB -0.162 63.009 63.200 -0.048 0.000 0.967 268 S HN 0.325 nan 8.310 nan 0.000 0.495 269 Y N 2.652 123.083 120.300 0.218 0.000 2.480 269 Y HA 0.406 4.955 4.550 -0.001 0.000 0.338 269 Y C 0.356 176.358 175.900 0.172 0.000 1.220 269 Y CA -1.202 56.996 58.100 0.162 0.000 1.430 269 Y CB 0.064 38.581 38.460 0.094 0.000 1.311 269 Y HN 0.319 nan 8.280 nan 0.000 0.575 270 I N 2.995 123.690 120.570 0.209 0.000 2.638 270 I HA 0.141 4.310 4.170 -0.001 0.000 0.286 270 I C 0.007 176.134 176.117 0.016 0.000 1.088 270 I CA -0.439 60.895 61.300 0.056 0.000 1.397 270 I CB 0.789 38.802 38.000 0.021 0.000 1.414 270 I HN 0.811 nan 8.210 nan 0.000 0.566 271 E N 4.848 124.949 120.200 -0.164 0.000 2.248 271 E HA 0.434 4.784 4.350 -0.001 0.000 0.267 271 E C -1.542 174.920 176.600 -0.230 0.000 0.877 271 E CA -0.572 55.805 56.400 -0.040 0.000 0.759 271 E CB 2.190 31.919 29.700 0.048 0.000 1.182 271 E HN 0.297 nan 8.360 nan 0.000 0.418 272 Y N 0.624 121.084 120.300 0.267 0.000 2.568 272 Y HA 0.306 4.855 4.550 -0.001 0.000 0.327 272 Y C 0.222 176.254 175.900 0.220 0.000 1.163 272 Y CA -0.798 57.446 58.100 0.241 0.000 1.219 272 Y CB 1.225 39.858 38.460 0.288 0.000 1.308 272 Y HN 0.362 nan 8.280 nan 0.000 0.503 273 Q N 1.537 121.536 119.800 0.332 0.000 2.333 273 Q HA 0.473 4.812 4.340 -0.001 0.000 0.268 273 Q C -2.094 174.049 176.000 0.239 0.000 1.007 273 Q CA -0.908 55.020 55.803 0.209 0.000 0.810 273 Q CB 0.945 29.750 28.738 0.113 0.000 1.264 273 Q HN 0.590 nan 8.270 nan 0.000 0.452 274 L N 3.745 125.102 121.223 0.223 0.000 2.264 274 L HA 0.366 4.705 4.340 -0.001 0.000 0.287 274 L C -0.256 176.695 176.870 0.134 0.000 1.039 274 L CA -0.039 54.945 54.840 0.241 0.000 0.829 274 L CB 1.466 43.722 42.059 0.328 0.000 1.211 274 L HN 0.523 nan 8.230 nan 0.000 0.427 275 T N 3.736 118.370 114.554 0.133 0.000 2.910 275 T HA 0.416 4.765 4.350 -0.001 0.000 0.323 275 T C -2.339 172.430 174.700 0.115 0.000 1.091 275 T CA -1.387 60.766 62.100 0.088 0.000 0.960 275 T CB 0.754 69.668 68.868 0.075 0.000 1.024 275 T HN 0.207 nan 8.240 nan 0.000 0.509 276 P HA 0.225 nan 4.420 nan 0.000 0.271 276 P C 0.784 178.159 177.300 0.126 0.000 1.244 276 P CA -0.264 62.926 63.100 0.151 0.000 0.793 276 P CB 0.567 32.318 31.700 0.086 0.000 0.984 277 T N -0.957 113.704 114.554 0.178 0.000 3.023 277 T HA -0.032 4.317 4.350 -0.001 0.000 0.249 277 T C 1.405 176.158 174.700 0.089 0.000 1.050 277 T CA 0.362 62.543 62.100 0.135 0.000 1.088 277 T CB -0.559 68.412 68.868 0.170 0.000 0.946 277 T HN 0.532 nan 8.240 nan 0.000 0.480 278 N N 1.812 120.548 118.700 0.060 0.000 2.364 278 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 278 N C 0.909 176.384 175.510 -0.059 0.000 1.022 278 N CA 1.430 54.447 53.050 -0.055 0.000 0.883 278 N CB -0.484 37.810 38.487 -0.322 0.000 0.965 278 N HN 0.334 nan 8.380 nan 0.000 0.438 279 T N -1.700 112.827 114.554 -0.044 0.000 3.252 279 T HA 0.200 4.549 4.350 -0.001 0.000 0.295 279 T C -0.085 174.599 174.700 -0.026 0.000 0.897 279 T CA -0.349 61.726 62.100 -0.042 0.000 0.905 279 T CB 0.241 69.069 68.868 -0.067 0.000 1.202 279 T HN 0.078 nan 8.240 nan 0.000 0.592 280 N N 1.240 119.936 118.700 -0.007 0.000 2.857 280 N HA -0.169 4.570 4.740 -0.001 0.000 0.242 280 N C -0.102 175.395 175.510 -0.021 0.000 0.983 280 N CA 0.987 54.035 53.050 -0.003 0.000 0.934 280 N CB -0.837 37.648 38.487 -0.003 0.000 1.115 280 N HN 0.536 nan 8.380 nan 0.000 0.593 281 R N 1.118 121.593 120.500 -0.041 0.000 2.210 281 R HA 0.359 4.698 4.340 -0.001 0.000 0.338 281 R C 0.390 176.639 176.300 -0.085 0.000 1.062 281 R CA -0.051 56.007 56.100 -0.069 0.000 0.902 281 R CB 1.244 31.493 30.300 -0.086 0.000 1.050 281 R HN 0.020 nan 8.270 nan 0.000 0.461 282 S N 1.787 117.434 115.700 -0.088 0.000 2.614 282 S HA 0.529 4.998 4.470 -0.001 0.000 0.265 282 S C -0.224 174.262 174.600 -0.191 0.000 1.303 282 S CA -0.501 57.642 58.200 -0.094 0.000 1.000 282 S CB 0.773 63.938 63.200 -0.059 0.000 0.935 282 S HN 0.298 nan 8.310 nan 0.000 0.551 283 V N 2.783 122.583 119.914 -0.190 0.000 3.216 283 V HA 0.479 4.598 4.120 -0.001 0.000 0.302 283 V C -1.143 174.809 176.094 -0.235 0.000 1.286 283 V CA -1.224 60.863 62.300 -0.355 0.000 1.048 283 V CB 2.386 33.921 31.823 -0.480 0.000 1.081 283 V HN 0.979 nan 8.190 nan 0.000 0.442 284 N N 0.333 118.833 118.700 -0.334 0.000 2.335 284 N HA 0.637 5.376 4.740 -0.001 0.000 0.304 284 N C -1.181 174.135 175.510 -0.323 0.000 1.135 284 N CA -0.621 52.330 53.050 -0.165 0.000 0.817 284 N CB 1.589 40.020 38.487 -0.094 0.000 1.294 284 N HN 0.723 nan 8.380 nan 0.000 0.497 285 H N -0.682 118.482 119.070 0.157 0.000 3.137 285 H HA 0.279 4.835 4.556 -0.001 0.000 0.336 285 H C -0.515 175.057 175.328 0.407 0.000 1.055 285 H CA -0.547 55.613 56.048 0.186 0.000 1.349 285 H CB 1.754 31.458 29.762 -0.097 0.000 1.939 285 H HN 0.778 nan 8.280 nan 0.000 0.487 286 R N 1.355 122.040 120.500 0.309 0.000 2.577 286 R HA 0.132 4.471 4.340 -0.001 0.000 0.269 286 R C 0.541 177.170 176.300 0.549 0.000 1.084 286 R CA -0.547 55.777 56.100 0.373 0.000 1.163 286 R CB 0.939 31.290 30.300 0.085 0.000 1.100 286 R HN 0.561 nan 8.270 nan 0.000 0.547 287 Y N 1.167 121.788 120.300 0.535 0.000 2.151 287 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 287 Y C 2.385 178.509 175.900 0.374 0.000 1.166 287 Y CA 2.422 60.794 58.100 0.453 0.000 1.163 287 Y CB -0.064 38.550 38.460 0.256 0.000 0.974 287 Y HN 0.796 nan 8.280 nan 0.000 0.511 288 K N -0.832 119.784 120.400 0.359 0.000 2.228 288 K HA -0.277 4.043 4.320 -0.001 0.000 0.205 288 K C 1.628 178.427 176.600 0.331 0.000 1.045 288 K CA 2.173 58.624 56.287 0.274 0.000 0.931 288 K CB -0.446 32.148 32.500 0.158 0.000 0.727 288 K HN 0.645 nan 8.250 nan 0.000 0.458 289 H N -1.762 117.463 119.070 0.259 0.000 2.436 289 H HA -0.029 4.526 4.556 -0.001 0.000 0.294 289 H C 1.614 177.057 175.328 0.191 0.000 1.048 289 H CA 0.954 57.172 56.048 0.284 0.000 1.353 289 H CB 0.104 29.984 29.762 0.196 0.000 1.414 289 H HN 0.162 nan 8.280 nan 0.000 0.536 290 F N 0.778 120.799 119.950 0.119 0.000 2.163 290 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 290 F C 2.343 177.967 175.800 -0.295 0.000 1.094 290 F CA 1.142 59.000 58.000 -0.236 0.000 1.290 290 F CB -0.140 38.529 39.000 -0.552 0.000 1.017 290 F HN 0.116 nan 8.300 nan 0.000 0.483 291 D N -0.711 119.635 120.400 -0.089 0.000 2.123 291 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 291 D C 2.035 178.430 176.300 0.158 0.000 0.992 291 D CA 1.274 55.288 54.000 0.024 0.000 0.833 291 D CB -0.424 40.448 40.800 0.119 0.000 0.954 291 D HN 0.365 nan 8.370 nan 0.000 0.455 292 W N 0.526 121.872 121.300 0.076 0.000 2.355 292 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 292 W C 2.108 178.645 176.519 0.030 0.000 1.206 292 W CA 1.269 58.661 57.345 0.080 0.000 1.284 292 W CB -0.685 28.869 29.460 0.157 0.000 1.145 292 W HN 0.093 nan 8.180 nan 0.000 0.502 293 L N 0.291 121.609 121.223 0.158 0.000 2.042 293 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 293 L C 2.464 179.292 176.870 -0.071 0.000 1.076 293 L CA 2.320 57.096 54.840 -0.106 0.000 0.749 293 L CB -1.702 40.082 42.059 -0.459 0.000 0.893 293 L HN 0.280 nan 8.230 nan 0.000 0.432 294 Y N 0.928 121.167 120.300 -0.102 0.000 2.070 294 Y HA -0.288 4.262 4.550 -0.001 0.000 0.280 294 Y C 2.389 178.237 175.900 -0.088 0.000 1.148 294 Y CA 2.291 60.388 58.100 -0.005 0.000 1.125 294 Y CB -0.620 37.772 38.460 -0.115 0.000 0.975 294 Y HN 0.407 nan 8.280 nan 0.000 0.492 295 E N -0.399 119.556 120.200 -0.409 0.000 2.097 295 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 295 E C 2.298 178.604 176.600 -0.489 0.000 1.000 295 E CA 1.171 57.257 56.400 -0.523 0.000 0.804 295 E CB -0.129 29.353 29.700 -0.363 0.000 0.740 295 E HN 0.311 nan 8.360 nan 0.000 0.454 296 R N 0.644 120.810 120.500 -0.557 0.000 2.070 296 R HA -0.093 4.247 4.340 -0.001 0.000 0.233 296 R C 2.506 178.608 176.300 -0.329 0.000 1.137 296 R CA 1.006 56.794 56.100 -0.520 0.000 0.945 296 R CB -0.976 28.902 30.300 -0.704 0.000 0.845 296 R HN 0.260 nan 8.270 nan 0.000 0.430 297 L N 0.614 121.720 121.223 -0.195 0.000 2.079 297 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 297 L C 2.476 179.307 176.870 -0.065 0.000 1.081 297 L CA 0.784 55.620 54.840 -0.006 0.000 0.752 297 L CB -0.465 41.633 42.059 0.066 0.000 0.896 297 L HN 0.114 nan 8.230 nan 0.000 0.433 298 L N -0.685 120.396 121.223 -0.238 0.000 2.005 298 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 298 L C 2.382 179.111 176.870 -0.234 0.000 1.072 298 L CA 1.599 56.277 54.840 -0.271 0.000 0.744 298 L CB -0.329 41.424 42.059 -0.511 0.000 0.895 298 L HN -0.081 nan 8.230 nan 0.000 0.433 299 V N -0.268 119.478 119.914 -0.280 0.000 2.343 299 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 299 V C 2.599 178.521 176.094 -0.288 0.000 1.051 299 V CA 2.126 64.273 62.300 -0.254 0.000 1.036 299 V CB -0.731 30.934 31.823 -0.262 0.000 0.654 299 V HN 0.486 nan 8.190 nan 0.000 0.451 300 K N -0.350 119.814 120.400 -0.393 0.000 2.007 300 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 300 K C 1.792 177.976 176.600 -0.695 0.000 1.047 300 K CA 1.861 57.758 56.287 -0.649 0.000 0.937 300 K CB -0.104 31.776 32.500 -1.033 0.000 0.718 300 K HN 0.484 nan 8.250 nan 0.000 0.438 301 F N -0.721 119.083 119.950 -0.242 0.000 2.704 301 F HA 0.287 4.813 4.527 -0.001 0.000 0.304 301 F C 1.892 177.547 175.800 -0.241 0.000 1.094 301 F CA -0.032 57.803 58.000 -0.276 0.000 1.275 301 F CB -0.067 38.738 39.000 -0.325 0.000 1.073 301 F HN 0.110 nan 8.300 nan 0.000 0.586 302 G N 0.060 108.830 108.800 -0.050 0.000 2.626 302 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.224 302 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.224 302 G C 1.629 176.500 174.900 -0.048 0.000 1.095 302 G CA 1.532 46.589 45.100 -0.072 0.000 0.738 302 G HN 0.361 nan 8.290 nan 0.000 0.600 303 S N -0.319 115.359 115.700 -0.037 0.000 2.593 303 S HA 0.484 4.953 4.470 -0.001 0.000 0.217 303 S C 1.748 176.447 174.600 0.166 0.000 0.966 303 S CA 0.617 58.856 58.200 0.067 0.000 0.914 303 S CB 0.305 63.563 63.200 0.096 0.000 0.776 303 S HN 0.702 nan 8.310 nan 0.000 0.523 304 A N 0.248 123.094 122.820 0.043 0.000 1.999 304 A HA 0.491 4.811 4.320 -0.001 0.000 0.190 304 A C 0.220 177.861 177.584 0.095 0.000 1.737 304 A CA -0.114 52.011 52.037 0.145 0.000 1.257 304 A CB 0.580 19.538 19.000 -0.069 0.000 1.401 304 A HN 0.350 nan 8.150 nan 0.000 0.430 305 I N 1.617 122.165 120.570 -0.038 0.000 2.436 305 I HA 0.370 4.540 4.170 -0.001 0.000 0.289 305 I C -2.834 173.165 176.117 -0.197 0.000 1.010 305 I CA -2.377 58.848 61.300 -0.126 0.000 1.098 305 I CB 2.293 40.079 38.000 -0.356 0.000 1.266 305 I HN -0.042 nan 8.210 nan 0.000 0.434 306 P HA 0.149 nan 4.420 nan 0.000 0.268 306 P C -0.904 176.289 177.300 -0.178 0.000 1.205 306 P CA 0.024 62.966 63.100 -0.263 0.000 0.771 306 P CB 0.473 31.960 31.700 -0.354 0.000 0.858 307 I N 4.726 125.271 120.570 -0.041 0.000 2.355 307 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 307 I C -2.069 174.202 176.117 0.257 0.000 0.999 307 I CA -2.930 58.402 61.300 0.053 0.000 1.163 307 I CB 1.091 39.175 38.000 0.141 0.000 1.316 307 I HN 0.140 nan 8.210 nan 0.000 0.454 308 P HA -0.009 nan 4.420 nan 0.000 0.263 308 P C -0.068 177.534 177.300 0.504 0.000 1.175 308 P CA 0.314 63.663 63.100 0.414 0.000 0.761 308 P CB 0.399 32.196 31.700 0.162 0.000 0.794 309 S N 2.088 117.945 115.700 0.262 0.000 2.565 309 S HA 0.224 4.693 4.470 -0.001 0.000 0.276 309 S C 0.296 174.809 174.600 -0.146 0.000 1.326 309 S CA -0.380 57.819 58.200 -0.002 0.000 1.045 309 S CB 0.203 63.395 63.200 -0.014 0.000 0.918 309 S HN 0.292 nan 8.310 nan 0.000 0.505 310 L N 4.914 125.811 121.223 -0.542 0.000 2.334 310 L HA 0.476 4.815 4.340 -0.001 0.000 0.277 310 L C -1.840 174.858 176.870 -0.286 0.000 1.075 310 L CA -1.896 52.575 54.840 -0.614 0.000 0.804 310 L CB 0.155 41.711 42.059 -0.839 0.000 1.174 310 L HN 0.424 nan 8.230 nan 0.000 0.438 311 P HA 0.022 nan 4.420 nan 0.000 0.268 311 P C -0.629 176.601 177.300 -0.116 0.000 1.208 311 P CA -0.304 62.714 63.100 -0.137 0.000 0.777 311 P CB 0.477 32.090 31.700 -0.145 0.000 0.875 312 D N 0.706 121.040 120.400 -0.109 0.000 2.319 312 D HA -0.013 4.627 4.640 -0.001 0.000 0.235 312 D C 0.385 176.619 176.300 -0.110 0.000 1.304 312 D CA 0.646 54.593 54.000 -0.087 0.000 0.894 312 D CB 0.258 41.012 40.800 -0.076 0.000 1.183 312 D HN 0.247 nan 8.370 nan 0.000 0.472 313 K N 1.735 122.085 120.400 -0.083 0.000 2.432 313 K HA 0.170 4.490 4.320 -0.001 0.000 0.226 313 K C 0.060 176.621 176.600 -0.065 0.000 1.057 313 K CA -0.331 55.898 56.287 -0.097 0.000 1.034 313 K CB 0.902 33.363 32.500 -0.065 0.000 1.561 313 K HN 0.365 nan 8.250 nan 0.000 0.492 314 Q N 0.184 119.961 119.800 -0.038 0.000 3.138 314 Q HA -0.065 4.275 4.340 -0.001 0.000 0.212 314 Q C 0.961 176.916 176.000 -0.075 0.000 1.175 314 Q CA 0.131 55.918 55.803 -0.026 0.000 1.180 314 Q CB 0.353 29.130 28.738 0.065 0.000 1.378 314 Q HN 0.285 nan 8.270 nan 0.000 0.667 315 V N 1.010 120.881 119.914 -0.070 0.000 3.253 315 V HA -0.153 3.966 4.120 -0.001 0.000 0.273 315 V C 0.471 176.482 176.094 -0.138 0.000 1.221 315 V CA 1.421 63.668 62.300 -0.089 0.000 1.249 315 V CB -2.410 29.375 31.823 -0.063 0.000 1.011 315 V HN 0.911 nan 8.190 nan 0.000 0.486 316 T N 0.550 114.995 114.554 -0.182 0.000 3.946 316 T HA -0.193 4.156 4.350 -0.001 0.000 0.356 316 T C 0.957 175.488 174.700 -0.282 0.000 0.758 316 T CA 0.895 62.865 62.100 -0.217 0.000 1.911 316 T CB -1.109 67.678 68.868 -0.135 0.000 1.835 316 T HN 0.916 nan 8.240 nan 0.000 0.807 317 G N 0.311 108.848 108.800 -0.438 0.000 4.637 317 G HA2 0.303 4.263 3.960 -0.001 0.000 0.308 317 G HA3 0.303 4.263 3.960 -0.001 0.000 0.308 317 G C 0.814 175.181 174.900 -0.889 0.000 1.377 317 G CA -0.466 44.353 45.100 -0.469 0.000 1.176 317 G HN 0.456 nan 8.290 nan 0.000 0.601 318 R N -0.032 119.966 120.500 -0.837 0.000 2.316 318 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 318 R C 0.120 175.896 176.300 -0.873 0.000 1.137 318 R CA 0.949 56.441 56.100 -1.014 0.000 1.012 318 R CB -0.077 29.705 30.300 -0.863 0.000 0.859 318 R HN 0.506 nan 8.270 nan 0.000 0.474 319 F N -0.708 119.129 119.950 -0.189 0.000 2.815 319 F HA 0.333 4.859 4.527 -0.001 0.000 0.335 319 F C 0.215 176.037 175.800 0.036 0.000 1.179 319 F CA -0.599 57.387 58.000 -0.023 0.000 1.204 319 F CB 0.890 39.870 39.000 -0.033 0.000 1.050 319 F HN -0.072 nan 8.300 nan 0.000 0.510 320 E N 0.019 120.365 120.200 0.244 0.000 2.404 320 E HA 0.222 4.571 4.350 -0.001 0.000 0.264 320 E C 0.578 177.296 176.600 0.197 0.000 0.946 320 E CA -0.531 55.986 56.400 0.194 0.000 0.806 320 E CB 1.580 31.354 29.700 0.123 0.000 1.334 320 E HN 0.141 nan 8.360 nan 0.000 0.429 321 E N 0.710 120.989 120.200 0.132 0.000 2.063 321 E HA -0.373 3.977 4.350 -0.001 0.000 0.221 321 E C 1.626 178.295 176.600 0.114 0.000 1.052 321 E CA 2.504 58.968 56.400 0.106 0.000 0.891 321 E CB -0.200 29.544 29.700 0.073 0.000 0.792 321 E HN 0.543 nan 8.360 nan 0.000 0.482 322 E N 0.626 120.890 120.200 0.107 0.000 2.055 322 E HA -0.292 4.057 4.350 -0.001 0.000 0.209 322 E C 2.029 178.698 176.600 0.116 0.000 1.036 322 E CA 1.912 58.370 56.400 0.097 0.000 0.849 322 E CB -0.876 28.880 29.700 0.093 0.000 0.767 322 E HN 0.323 nan 8.360 nan 0.000 0.461 323 F N 1.673 121.634 119.950 0.019 0.000 2.027 323 F HA -0.212 4.315 4.527 -0.001 0.000 0.297 323 F C 2.232 178.051 175.800 0.032 0.000 1.129 323 F CA 1.983 59.986 58.000 0.006 0.000 1.195 323 F CB -0.354 38.639 39.000 -0.011 0.000 0.960 323 F HN -0.020 nan 8.300 nan 0.000 0.485 324 I N -0.028 120.542 120.570 0.001 0.000 2.361 324 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 324 I C 2.495 178.595 176.117 -0.028 0.000 1.133 324 I CA 1.501 62.778 61.300 -0.039 0.000 1.413 324 I CB -0.623 37.477 38.000 0.166 0.000 1.073 324 I HN 0.222 nan 8.210 nan 0.000 0.424 325 K N 0.840 121.240 120.400 0.000 0.000 1.973 325 K HA -0.237 4.082 4.320 -0.001 0.000 0.212 325 K C 2.229 178.807 176.600 -0.035 0.000 1.047 325 K CA 1.812 58.106 56.287 0.011 0.000 0.937 325 K CB -0.141 32.376 32.500 0.029 0.000 0.721 325 K HN -0.008 nan 8.250 nan 0.000 0.440 326 M N 1.217 120.777 119.600 -0.067 0.000 2.149 326 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 326 M C 2.059 178.271 176.300 -0.146 0.000 1.064 326 M CA 1.571 56.826 55.300 -0.075 0.000 1.102 326 M CB -0.257 32.305 32.600 -0.063 0.000 1.369 326 M HN 0.134 nan 8.290 nan 0.000 0.408 327 R N -0.526 119.804 120.500 -0.283 0.000 2.073 327 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 327 R C 2.296 178.432 176.300 -0.273 0.000 1.134 327 R CA 2.066 57.950 56.100 -0.359 0.000 0.952 327 R CB -0.526 29.398 30.300 -0.626 0.000 0.850 327 R HN 0.503 nan 8.270 nan 0.000 0.433 328 M N 0.624 120.116 119.600 -0.181 0.000 2.279 328 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 328 M C 2.012 178.263 176.300 -0.081 0.000 1.062 328 M CA 1.724 56.941 55.300 -0.138 0.000 1.099 328 M CB -0.047 32.600 32.600 0.078 0.000 1.394 328 M HN 0.321 nan 8.290 nan 0.000 0.426 329 E N 0.209 120.382 120.200 -0.044 0.000 2.047 329 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 329 E C 1.948 178.551 176.600 0.005 0.000 0.987 329 E CA 1.166 57.572 56.400 0.011 0.000 0.799 329 E CB 0.059 29.782 29.700 0.038 0.000 0.752 329 E HN 0.540 nan 8.360 nan 0.000 0.449 330 R N 0.033 120.508 120.500 -0.042 0.000 2.115 330 R HA -0.038 4.302 4.340 -0.001 0.000 0.230 330 R C 2.497 178.781 176.300 -0.028 0.000 1.111 330 R CA 0.735 56.816 56.100 -0.030 0.000 0.976 330 R CB -0.070 30.182 30.300 -0.079 0.000 0.870 330 R HN 0.245 nan 8.270 nan 0.000 0.445 331 L N 0.074 121.213 121.223 -0.140 0.000 2.109 331 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 331 L C 2.594 179.467 176.870 0.005 0.000 1.086 331 L CA 0.966 55.684 54.840 -0.203 0.000 0.760 331 L CB -0.345 41.374 42.059 -0.568 0.000 0.910 331 L HN 0.154 nan 8.230 nan 0.000 0.437 332 Q N 0.800 120.605 119.800 0.008 0.000 2.030 332 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 332 Q C 2.186 178.255 176.000 0.115 0.000 0.986 332 Q CA 2.467 58.319 55.803 0.081 0.000 0.843 332 Q CB -0.366 28.415 28.738 0.071 0.000 0.904 332 Q HN 0.392 nan 8.270 nan 0.000 0.420 333 A N -0.752 122.132 122.820 0.107 0.000 1.978 333 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 333 A C 1.938 179.599 177.584 0.128 0.000 1.170 333 A CA 1.439 53.541 52.037 0.108 0.000 0.636 333 A CB -1.296 17.768 19.000 0.106 0.000 0.810 333 A HN 0.735 nan 8.150 nan 0.000 0.448 334 W N -0.207 121.086 121.300 -0.011 0.000 2.379 334 W HA -0.155 4.504 4.660 -0.001 0.000 0.307 334 W C 2.172 178.710 176.519 0.031 0.000 1.200 334 W CA 1.998 59.338 57.345 -0.007 0.000 1.297 334 W CB -0.158 29.265 29.460 -0.062 0.000 1.140 334 W HN 0.198 nan 8.180 nan 0.000 0.507 335 M N -0.099 119.659 119.600 0.263 0.000 2.117 335 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 335 M C 1.863 178.187 176.300 0.040 0.000 1.065 335 M CA 2.047 57.481 55.300 0.222 0.000 1.114 335 M CB -1.711 31.111 32.600 0.371 0.000 1.361 335 M HN -0.070 nan 8.290 nan 0.000 0.408 336 T N -0.117 114.456 114.554 0.030 0.000 2.833 336 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 336 T C 1.972 176.605 174.700 -0.112 0.000 1.054 336 T CA 0.799 62.884 62.100 -0.025 0.000 1.135 336 T CB -0.070 68.803 68.868 0.009 0.000 0.869 336 T HN 0.219 nan 8.240 nan 0.000 0.466 337 R N 0.943 121.353 120.500 -0.150 0.000 2.073 337 R HA 0.051 4.390 4.340 -0.001 0.000 0.234 337 R C 2.462 178.582 176.300 -0.301 0.000 1.134 337 R CA 1.179 57.165 56.100 -0.190 0.000 0.952 337 R CB -0.596 29.575 30.300 -0.215 0.000 0.850 337 R HN 0.424 nan 8.270 nan 0.000 0.433 338 M N -0.421 118.878 119.600 -0.501 0.000 2.099 338 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 338 M C 2.642 178.573 176.300 -0.615 0.000 1.067 338 M CA 1.178 56.046 55.300 -0.720 0.000 1.124 338 M CB -1.245 30.716 32.600 -1.066 0.000 1.353 338 M HN 0.114 nan 8.290 nan 0.000 0.410 339 C N 0.481 119.549 119.300 -0.387 0.000 2.413 339 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 339 C C 2.762 177.499 174.990 -0.422 0.000 1.265 339 C CA 0.674 59.453 59.018 -0.399 0.000 1.752 339 C CB -0.943 26.594 27.740 -0.339 0.000 1.998 339 C HN 0.468 nan 8.230 nan 0.000 0.489 340 R N 0.135 120.474 120.500 -0.268 0.000 2.280 340 R HA 0.043 4.382 4.340 -0.001 0.000 0.207 340 R C 0.724 176.959 176.300 -0.107 0.000 1.043 340 R CA 0.395 56.398 56.100 -0.160 0.000 1.006 340 R CB -0.900 29.343 30.300 -0.094 0.000 0.885 340 R HN 0.645 nan 8.270 nan 0.000 0.467 341 H N 2.669 121.551 119.070 -0.313 0.000 2.723 341 H HA 0.091 4.647 4.556 -0.001 0.000 0.294 341 H C -1.459 173.543 175.328 -0.543 0.000 1.079 341 H CA -2.038 53.718 56.048 -0.487 0.000 1.411 341 H CB 1.654 31.032 29.762 -0.639 0.000 1.439 341 H HN -0.107 nan 8.280 nan 0.000 0.474 342 P HA -0.183 nan 4.420 nan 0.000 0.217 342 P C 1.277 178.308 177.300 -0.448 0.000 1.148 342 P CA 0.897 63.663 63.100 -0.558 0.000 0.828 342 P CB 0.662 31.797 31.700 -0.942 0.000 0.783 343 V N -0.468 119.162 119.914 -0.473 0.000 2.575 343 V HA -0.057 4.062 4.120 -0.001 0.000 0.242 343 V C 2.727 178.450 176.094 -0.617 0.000 1.045 343 V CA 0.821 62.753 62.300 -0.613 0.000 1.065 343 V CB -0.580 30.629 31.823 -1.023 0.000 0.717 343 V HN -0.052 nan 8.190 nan 0.000 0.467 344 I N 1.187 121.310 120.570 -0.745 0.000 2.193 344 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 344 I C 2.774 178.628 176.117 -0.438 0.000 1.084 344 I CA 1.730 62.537 61.300 -0.822 0.000 1.365 344 I CB -0.636 36.770 38.000 -0.991 0.000 1.064 344 I HN 0.470 nan 8.210 nan 0.000 0.410 345 S N 1.493 116.972 115.700 -0.367 0.000 2.407 345 S HA -0.260 4.210 4.470 -0.001 0.000 0.235 345 S C 1.351 176.169 174.600 0.364 0.000 1.036 345 S CA 1.667 59.876 58.200 0.015 0.000 1.013 345 S CB -0.805 62.361 63.200 -0.058 0.000 0.820 345 S HN 0.742 nan 8.310 nan 0.000 0.476 346 E N 1.720 122.002 120.200 0.136 0.000 2.511 346 E HA 0.344 4.694 4.350 -0.001 0.000 0.214 346 E C 0.091 176.760 176.600 0.114 0.000 1.062 346 E CA -0.308 56.185 56.400 0.154 0.000 1.213 346 E CB 0.216 29.968 29.700 0.086 0.000 1.214 346 E HN 0.532 nan 8.360 nan 0.000 0.441 347 S N -0.654 115.148 115.700 0.170 0.000 2.690 347 S HA 0.243 4.712 4.470 -0.001 0.000 0.291 347 S C 0.832 175.562 174.600 0.217 0.000 1.138 347 S CA -0.790 57.528 58.200 0.196 0.000 1.013 347 S CB 1.984 65.368 63.200 0.306 0.000 1.053 347 S HN 0.246 nan 8.310 nan 0.000 0.539 348 E N -0.101 120.202 120.200 0.172 0.000 2.028 348 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 348 E C 2.048 178.764 176.600 0.193 0.000 0.988 348 E CA 1.212 57.700 56.400 0.147 0.000 0.799 348 E CB -0.246 29.511 29.700 0.094 0.000 0.755 348 E HN 0.543 nan 8.360 nan 0.000 0.447 349 V N 0.873 120.912 119.914 0.208 0.000 2.255 349 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 349 V C 2.049 178.368 176.094 0.376 0.000 1.051 349 V CA 2.160 64.617 62.300 0.262 0.000 1.018 349 V CB -0.505 31.422 31.823 0.174 0.000 0.641 349 V HN 0.323 nan 8.190 nan 0.000 0.445 350 F N 0.851 120.934 119.950 0.223 0.000 2.102 350 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 350 F C 2.431 178.433 175.800 0.336 0.000 1.105 350 F CA 2.490 60.638 58.000 0.245 0.000 1.239 350 F CB -0.706 38.374 39.000 0.134 0.000 0.991 350 F HN 0.295 nan 8.300 nan 0.000 0.474 351 Q N 0.161 120.056 119.800 0.159 0.000 2.002 351 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 351 Q C 2.302 178.350 176.000 0.079 0.000 0.988 351 Q CA 2.494 58.324 55.803 0.044 0.000 0.843 351 Q CB -0.330 28.478 28.738 0.117 0.000 0.908 351 Q HN 0.557 nan 8.270 nan 0.000 0.420 352 Q N -0.830 119.072 119.800 0.170 0.000 2.234 352 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 352 Q C 1.805 177.991 176.000 0.311 0.000 0.980 352 Q CA 1.123 57.053 55.803 0.212 0.000 0.869 352 Q CB -0.219 28.637 28.738 0.198 0.000 0.912 352 Q HN 0.397 nan 8.270 nan 0.000 0.436 353 F N 0.913 120.986 119.950 0.205 0.000 2.161 353 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 353 F C 1.456 177.428 175.800 0.288 0.000 1.089 353 F CA 1.214 59.375 58.000 0.268 0.000 1.282 353 F CB 0.051 39.151 39.000 0.167 0.000 1.010 353 F HN -0.044 nan 8.300 nan 0.000 0.485 354 L N -0.112 121.177 121.223 0.109 0.000 2.046 354 L HA -0.073 4.266 4.340 -0.001 0.000 0.203 354 L C 0.424 177.318 176.870 0.039 0.000 1.111 354 L CA 0.744 55.600 54.840 0.027 0.000 0.769 354 L CB -1.014 41.025 42.059 -0.033 0.000 0.914 354 L HN 0.094 nan 8.230 nan 0.000 0.448 355 N N 1.316 120.031 118.700 0.025 0.000 2.406 355 N HA 0.214 4.953 4.740 -0.001 0.000 0.269 355 N C -0.906 174.666 175.510 0.105 0.000 1.210 355 N CA -0.058 52.987 53.050 -0.008 0.000 0.966 355 N CB -0.270 38.200 38.487 -0.029 0.000 1.293 355 N HN 0.236 nan 8.380 nan 0.000 0.491 356 F N -0.475 119.430 119.950 -0.075 0.000 2.596 356 F HA 0.613 5.139 4.527 -0.001 0.000 0.311 356 F C 0.328 176.080 175.800 -0.080 0.000 1.116 356 F CA -1.409 56.562 58.000 -0.048 0.000 0.957 356 F CB 1.582 40.578 39.000 -0.007 0.000 1.250 356 F HN 0.141 nan 8.300 nan 0.000 0.444 357 R N 1.090 121.598 120.500 0.014 0.000 2.084 357 R HA 0.258 4.598 4.340 -0.001 0.000 0.209 357 R C -0.373 175.952 176.300 0.042 0.000 1.173 357 R CA 0.925 56.971 56.100 -0.091 0.000 1.053 357 R CB -0.241 30.031 30.300 -0.046 0.000 0.948 357 R HN 0.747 nan 8.270 nan 0.000 0.460 358 D N 1.125 121.612 120.400 0.145 0.000 2.399 358 D HA -0.041 4.598 4.640 -0.001 0.000 0.241 358 D C 0.228 176.677 176.300 0.247 0.000 1.133 358 D CA 0.201 54.288 54.000 0.145 0.000 0.890 358 D CB 0.934 41.797 40.800 0.104 0.000 1.201 358 D HN 0.324 nan 8.370 nan 0.000 0.432 359 E N 0.334 120.636 120.200 0.170 0.000 2.478 359 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 359 E C 1.243 177.943 176.600 0.167 0.000 1.046 359 E CA 0.648 57.158 56.400 0.182 0.000 0.870 359 E CB 0.227 29.996 29.700 0.115 0.000 0.818 359 E HN 0.432 nan 8.360 nan 0.000 0.527 360 K N -0.683 119.791 120.400 0.123 0.000 2.399 360 K HA 0.061 4.381 4.320 -0.001 0.000 0.196 360 K C 1.781 178.407 176.600 0.044 0.000 1.103 360 K CA 0.165 56.487 56.287 0.059 0.000 0.986 360 K CB 0.050 32.569 32.500 0.032 0.000 0.952 360 K HN -0.052 nan 8.250 nan 0.000 0.541 361 E N 1.158 121.419 120.200 0.103 0.000 2.333 361 E HA -0.166 4.183 4.350 -0.001 0.000 0.198 361 E C 1.324 177.966 176.600 0.069 0.000 1.007 361 E CA 0.793 57.251 56.400 0.097 0.000 0.845 361 E CB -0.057 29.741 29.700 0.164 0.000 0.766 361 E HN 0.613 nan 8.360 nan 0.000 0.507 362 W N 1.248 122.409 121.300 -0.233 0.000 2.488 362 W HA -0.103 4.556 4.660 -0.001 0.000 0.304 362 W C 1.416 177.695 176.519 -0.401 0.000 1.175 362 W CA 0.470 57.488 57.345 -0.544 0.000 1.365 362 W CB -0.081 28.812 29.460 -0.946 0.000 1.131 362 W HN -0.117 nan 8.180 nan 0.000 0.520 363 K N 0.675 120.782 120.400 -0.489 0.000 2.113 363 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 363 K C 1.850 178.195 176.600 -0.425 0.000 1.047 363 K CA 2.174 58.119 56.287 -0.569 0.000 0.928 363 K CB -1.212 31.128 32.500 -0.267 0.000 0.716 363 K HN 0.195 nan 8.250 nan 0.000 0.446 364 T N 0.348 114.747 114.554 -0.258 0.000 2.708 364 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 364 T C 1.946 176.532 174.700 -0.189 0.000 1.037 364 T CA 1.728 63.727 62.100 -0.169 0.000 1.146 364 T CB -0.523 68.294 68.868 -0.085 0.000 0.865 364 T HN 0.483 nan 8.240 nan 0.000 0.435 365 G N 1.502 110.168 108.800 -0.224 0.000 2.433 365 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 365 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 365 G C 1.454 176.208 174.900 -0.243 0.000 1.186 365 G CA 1.183 46.181 45.100 -0.171 0.000 0.779 365 G HN 0.534 nan 8.290 nan 0.000 0.543 366 K N 0.348 120.361 120.400 -0.644 0.000 2.160 366 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 366 K C 2.431 178.911 176.600 -0.199 0.000 1.047 366 K CA 1.350 57.214 56.287 -0.705 0.000 0.930 366 K CB -0.186 31.404 32.500 -1.516 0.000 0.720 366 K HN 0.290 nan 8.250 nan 0.000 0.450 367 R N 0.826 121.187 120.500 -0.232 0.000 2.062 367 R HA -0.084 4.256 4.340 -0.001 0.000 0.226 367 R C 2.349 178.617 176.300 -0.053 0.000 1.125 367 R CA 1.542 57.572 56.100 -0.117 0.000 0.966 367 R CB -0.122 30.099 30.300 -0.131 0.000 0.861 367 R HN 0.133 nan 8.270 nan 0.000 0.433 368 K N 0.124 120.491 120.400 -0.056 0.000 2.063 368 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 368 K C 1.895 178.491 176.600 -0.005 0.000 1.048 368 K CA 1.492 57.763 56.287 -0.027 0.000 0.928 368 K CB -0.148 32.339 32.500 -0.022 0.000 0.713 368 K HN 0.222 nan 8.250 nan 0.000 0.442 369 A N 1.611 124.454 122.820 0.039 0.000 1.865 369 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 369 A C 1.744 179.325 177.584 -0.007 0.000 1.191 369 A CA 1.885 53.956 52.037 0.057 0.000 0.623 369 A CB -0.566 18.576 19.000 0.236 0.000 0.826 369 A HN 0.512 nan 8.150 nan 0.000 0.444 370 E N -1.048 119.175 120.200 0.038 0.000 2.409 370 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 370 E C 1.481 178.057 176.600 -0.039 0.000 1.024 370 E CA 0.733 57.129 56.400 -0.007 0.000 0.861 370 E CB -0.031 29.696 29.700 0.045 0.000 0.788 370 E HN 0.406 nan 8.360 nan 0.000 0.521 371 R N 0.493 120.969 120.500 -0.039 0.000 2.397 371 R HA 0.067 4.406 4.340 -0.001 0.000 0.241 371 R C -0.153 176.113 176.300 -0.057 0.000 0.914 371 R CA -0.049 56.024 56.100 -0.045 0.000 1.071 371 R CB 0.315 30.594 30.300 -0.036 0.000 1.116 371 R HN -0.057 nan 8.270 nan 0.000 0.524 372 D N 1.432 121.789 120.400 -0.072 0.000 2.349 372 D HA -0.031 4.609 4.640 -0.001 0.000 0.266 372 D C 0.177 176.414 176.300 -0.106 0.000 1.293 372 D CA 0.404 54.350 54.000 -0.090 0.000 0.926 372 D CB 0.685 41.417 40.800 -0.113 0.000 1.090 372 D HN 0.208 nan 8.370 nan 0.000 0.502 373 E N 2.577 122.725 120.200 -0.086 0.000 2.489 373 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 373 E C 0.584 177.126 176.600 -0.096 0.000 1.057 373 E CA -0.011 56.339 56.400 -0.084 0.000 0.866 373 E CB 0.364 30.029 29.700 -0.059 0.000 0.916 373 E HN 0.491 nan 8.360 nan 0.000 0.500 374 L N 1.902 123.058 121.223 -0.113 0.000 2.533 374 L HA 0.202 4.541 4.340 -0.001 0.000 0.239 374 L C 0.202 176.953 176.870 -0.199 0.000 1.376 374 L CA -0.497 54.268 54.840 -0.125 0.000 1.240 374 L CB -0.258 41.734 42.059 -0.111 0.000 1.487 374 L HN 0.054 nan 8.230 nan 0.000 0.419 375 A N -0.160 122.548 122.820 -0.186 0.000 2.539 375 A HA 0.914 5.233 4.320 -0.001 0.000 0.272 375 A C 0.657 178.139 177.584 -0.170 0.000 1.286 375 A CA 0.077 51.969 52.037 -0.242 0.000 0.792 375 A CB 0.322 19.176 19.000 -0.244 0.000 1.355 375 A HN 0.514 nan 8.150 nan 0.000 0.472 376 G N -1.295 107.405 108.800 -0.166 0.000 2.614 376 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.303 376 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.303 376 G C 1.058 175.925 174.900 -0.054 0.000 1.270 376 G CA 1.401 46.446 45.100 -0.092 0.000 0.988 376 G HN 1.558 nan 8.290 nan 0.000 0.551 377 V N 1.035 120.974 119.914 0.041 0.000 2.490 377 V HA -0.193 3.927 4.120 -0.001 0.000 0.250 377 V C 2.986 179.186 176.094 0.177 0.000 1.061 377 V CA 2.988 65.400 62.300 0.186 0.000 1.064 377 V CB -0.609 31.313 31.823 0.164 0.000 0.670 377 V HN 0.558 nan 8.190 nan 0.000 0.461 378 M N -0.722 118.907 119.600 0.048 0.000 2.337 378 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 378 M C 2.153 178.442 176.300 -0.018 0.000 1.067 378 M CA 1.619 56.934 55.300 0.025 0.000 1.074 378 M CB -0.599 31.988 32.600 -0.023 0.000 1.395 378 M HN 0.372 nan 8.290 nan 0.000 0.431 379 I N 0.329 120.820 120.570 -0.132 0.000 2.335 379 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 379 I C 1.650 177.681 176.117 -0.143 0.000 1.129 379 I CA 1.727 62.900 61.300 -0.212 0.000 1.402 379 I CB -0.370 37.422 38.000 -0.347 0.000 1.069 379 I HN 0.127 nan 8.210 nan 0.000 0.424 380 F N 0.476 120.449 119.950 0.038 0.000 2.269 380 F HA -0.204 4.323 4.527 -0.001 0.000 0.301 380 F C 2.755 178.583 175.800 0.047 0.000 1.082 380 F CA 1.200 59.237 58.000 0.063 0.000 1.360 380 F CB -0.917 38.110 39.000 0.045 0.000 1.041 380 F HN 0.230 nan 8.300 nan 0.000 0.512 381 S N -0.883 114.925 115.700 0.179 0.000 2.469 381 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 381 S C 1.806 176.452 174.600 0.076 0.000 0.998 381 S CA 1.360 59.624 58.200 0.107 0.000 0.957 381 S CB -1.149 62.088 63.200 0.062 0.000 0.764 381 S HN 0.470 nan 8.310 nan 0.000 0.514 382 T N -1.010 113.583 114.554 0.065 0.000 3.122 382 T HA 0.418 4.767 4.350 -0.001 0.000 0.250 382 T C 0.341 175.086 174.700 0.075 0.000 1.067 382 T CA -0.495 61.634 62.100 0.049 0.000 0.966 382 T CB -0.463 68.416 68.868 0.019 0.000 1.002 382 T HN 0.343 nan 8.240 nan 0.000 0.542 383 M N 1.880 121.554 119.600 0.123 0.000 2.264 383 M HA 0.453 4.932 4.480 -0.001 0.000 0.352 383 M C -0.198 176.169 176.300 0.113 0.000 1.173 383 M CA -0.432 54.963 55.300 0.158 0.000 1.075 383 M CB 1.655 34.417 32.600 0.271 0.000 1.621 383 M HN 0.038 nan 8.290 nan 0.000 0.457 384 E N 4.332 124.583 120.200 0.085 0.000 2.267 384 E HA 0.383 4.732 4.350 -0.001 0.000 0.248 384 E C -2.575 174.004 176.600 -0.034 0.000 0.899 384 E CA -1.752 54.663 56.400 0.025 0.000 0.764 384 E CB 1.850 31.564 29.700 0.023 0.000 1.227 384 E HN 0.260 nan 8.360 nan 0.000 0.421 385 P HA 0.137 nan 4.420 nan 0.000 0.281 385 P C -0.642 176.510 177.300 -0.246 0.000 1.286 385 P CA 0.001 62.890 63.100 -0.351 0.000 0.772 385 P CB 0.405 31.684 31.700 -0.702 0.000 0.862 386 E N 2.622 122.716 120.200 -0.177 0.000 2.261 386 E HA 0.418 4.767 4.350 -0.001 0.000 0.308 386 E C -0.038 176.503 176.600 -0.098 0.000 1.400 386 E CA -0.204 56.139 56.400 -0.096 0.000 1.542 386 E CB -0.092 29.583 29.700 -0.042 0.000 1.369 386 E HN 0.437 nan 8.360 nan 0.000 0.493 387 A N 1.657 124.397 122.820 -0.134 0.000 2.540 387 A HA 0.512 4.832 4.320 -0.001 0.000 0.291 387 A C -2.553 175.016 177.584 -0.027 0.000 1.083 387 A CA -1.191 50.811 52.037 -0.059 0.000 0.650 387 A CB 0.752 19.739 19.000 -0.022 0.000 1.292 387 A HN 0.172 nan 8.150 nan 0.000 0.435 388 P HA 0.422 nan 4.420 nan 0.000 0.302 388 P C -1.074 176.301 177.300 0.126 0.000 1.301 388 P CA 0.026 63.167 63.100 0.068 0.000 0.745 388 P CB 0.223 31.962 31.700 0.065 0.000 1.331 389 D N -0.828 119.631 120.400 0.098 0.000 2.253 389 D HA 0.469 5.108 4.640 -0.001 0.000 0.249 389 D C -0.312 176.044 176.300 0.092 0.000 1.049 389 D CA -0.099 53.967 54.000 0.110 0.000 0.929 389 D CB 0.442 41.279 40.800 0.062 0.000 1.176 389 D HN 0.191 nan 8.370 nan 0.000 0.437 390 L N 1.135 122.401 121.223 0.071 0.000 2.333 390 L HA 0.376 4.715 4.340 -0.001 0.000 0.280 390 L C 0.276 177.145 176.870 -0.002 0.000 1.004 390 L CA -1.266 53.580 54.840 0.010 0.000 0.820 390 L CB 1.277 43.307 42.059 -0.048 0.000 1.247 390 L HN 0.233 nan 8.230 nan 0.000 0.416 391 D N 1.809 122.206 120.400 -0.004 0.000 2.405 391 D HA -0.147 4.492 4.640 -0.001 0.000 0.232 391 D C 1.182 177.471 176.300 -0.019 0.000 1.240 391 D CA -0.291 53.704 54.000 -0.008 0.000 0.881 391 D CB 1.159 41.954 40.800 -0.008 0.000 1.222 391 D HN 0.447 nan 8.370 nan 0.000 0.482 392 L N 1.526 122.738 121.223 -0.018 0.000 2.064 392 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 392 L C 2.367 179.224 176.870 -0.023 0.000 1.077 392 L CA 1.594 56.420 54.840 -0.023 0.000 0.766 392 L CB -0.435 41.612 42.059 -0.019 0.000 0.890 392 L HN 0.455 nan 8.230 nan 0.000 0.435 393 V N -0.469 119.434 119.914 -0.018 0.000 2.219 393 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 393 V C 2.654 178.734 176.094 -0.023 0.000 1.053 393 V CA 2.192 64.482 62.300 -0.017 0.000 1.009 393 V CB -0.725 31.090 31.823 -0.013 0.000 0.636 393 V HN 0.534 nan 8.190 nan 0.000 0.445 394 E N -0.231 119.952 120.200 -0.029 0.000 2.171 394 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 394 E C 2.056 178.624 176.600 -0.054 0.000 0.997 394 E CA 1.674 58.049 56.400 -0.042 0.000 0.810 394 E CB -0.201 29.469 29.700 -0.049 0.000 0.738 394 E HN 0.662 nan 8.360 nan 0.000 0.467 395 I N 1.033 121.572 120.570 -0.051 0.000 2.133 395 I HA -0.289 3.880 4.170 -0.001 0.000 0.238 395 I C 2.592 178.695 176.117 -0.023 0.000 1.074 395 I CA 1.561 62.830 61.300 -0.052 0.000 1.342 395 I CB -0.693 37.275 38.000 -0.054 0.000 1.053 395 I HN 0.136 nan 8.210 nan 0.000 0.404 396 E N 1.530 121.721 120.200 -0.015 0.000 2.130 396 E HA -0.368 3.981 4.350 -0.001 0.000 0.196 396 E C 2.108 178.708 176.600 0.000 0.000 0.998 396 E CA 1.724 58.124 56.400 -0.000 0.000 0.806 396 E CB -0.526 29.172 29.700 -0.002 0.000 0.738 396 E HN 0.615 nan 8.360 nan 0.000 0.459 397 Q N 0.961 120.755 119.800 -0.010 0.000 2.046 397 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 397 Q C 2.034 178.027 176.000 -0.012 0.000 0.975 397 Q CA 1.265 57.062 55.803 -0.011 0.000 0.836 397 Q CB 0.157 28.884 28.738 -0.019 0.000 0.896 397 Q HN 0.044 nan 8.270 nan 0.000 0.428 398 K N 0.084 120.471 120.400 -0.021 0.000 2.211 398 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 398 K C 2.154 178.753 176.600 -0.001 0.000 1.050 398 K CA 0.811 57.084 56.287 -0.023 0.000 0.945 398 K CB -0.665 31.806 32.500 -0.049 0.000 0.732 398 K HN 0.343 nan 8.250 nan 0.000 0.451 399 C N 1.349 120.658 119.300 0.016 0.000 2.473 399 C HA -0.102 4.358 4.460 -0.001 0.000 0.279 399 C C 2.582 177.582 174.990 0.017 0.000 1.250 399 C CA 1.061 60.098 59.018 0.032 0.000 1.713 399 C CB -0.469 27.306 27.740 0.059 0.000 2.066 399 C HN 0.473 nan 8.230 nan 0.000 0.474 400 E N 0.728 120.937 120.200 0.015 0.000 2.065 400 E HA -0.159 4.190 4.350 -0.001 0.000 0.201 400 E C 2.216 178.825 176.600 0.014 0.000 1.016 400 E CA 2.051 58.459 56.400 0.014 0.000 0.818 400 E CB -0.562 29.144 29.700 0.010 0.000 0.749 400 E HN 0.665 nan 8.360 nan 0.000 0.453 401 A N -0.043 122.785 122.820 0.012 0.000 1.869 401 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 401 A C 2.533 180.140 177.584 0.040 0.000 1.203 401 A CA 2.355 54.406 52.037 0.023 0.000 0.638 401 A CB -1.109 17.896 19.000 0.008 0.000 0.831 401 A HN 0.184 nan 8.150 nan 0.000 0.450 402 V N -0.027 119.890 119.914 0.006 0.000 2.332 402 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 402 V C 2.816 178.882 176.094 -0.046 0.000 1.055 402 V CA 2.041 64.319 62.300 -0.037 0.000 1.038 402 V CB -1.748 30.019 31.823 -0.092 0.000 0.651 402 V HN 0.646 nan 8.190 nan 0.000 0.450 403 G N -0.518 108.269 108.800 -0.022 0.000 2.450 403 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 403 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 403 G C 1.657 176.554 174.900 -0.005 0.000 1.130 403 G CA 1.137 46.230 45.100 -0.012 0.000 0.760 403 G HN 0.529 nan 8.290 nan 0.000 0.557 404 K N -0.886 119.525 120.400 0.018 0.000 2.186 404 K HA 0.145 4.464 4.320 -0.001 0.000 0.202 404 K C 1.967 178.578 176.600 0.018 0.000 1.052 404 K CA 0.208 56.505 56.287 0.016 0.000 0.965 404 K CB -0.208 32.309 32.500 0.028 0.000 0.746 404 K HN 0.238 nan 8.250 nan 0.000 0.457 405 F N 1.641 121.556 119.950 -0.057 0.000 2.074 405 F HA -0.196 4.330 4.527 -0.001 0.000 0.293 405 F C 2.198 177.962 175.800 -0.060 0.000 1.116 405 F CA 2.253 60.231 58.000 -0.037 0.000 1.212 405 F CB -0.828 38.171 39.000 -0.002 0.000 0.998 405 F HN 0.102 nan 8.300 nan 0.000 0.471 406 T N -1.222 113.287 114.554 -0.074 0.000 2.699 406 T HA -0.287 4.063 4.350 -0.001 0.000 0.268 406 T C 1.939 176.542 174.700 -0.162 0.000 1.036 406 T CA 1.727 63.703 62.100 -0.207 0.000 1.147 406 T CB -0.573 68.066 68.868 -0.382 0.000 0.862 406 T HN 0.163 nan 8.240 nan 0.000 0.446 407 K N 2.386 122.719 120.400 -0.111 0.000 2.057 407 K HA 0.196 4.515 4.320 -0.001 0.000 0.207 407 K C 2.466 178.998 176.600 -0.113 0.000 1.049 407 K CA 1.506 57.753 56.287 -0.068 0.000 0.931 407 K CB -1.152 31.326 32.500 -0.037 0.000 0.714 407 K HN 0.415 nan 8.250 nan 0.000 0.440 408 A N 0.951 123.665 122.820 -0.178 0.000 1.851 408 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 408 A C 2.351 179.783 177.584 -0.254 0.000 1.195 408 A CA 2.110 54.023 52.037 -0.206 0.000 0.622 408 A CB -0.746 18.111 19.000 -0.238 0.000 0.831 408 A HN 0.538 nan 8.150 nan 0.000 0.444 409 M N -0.502 118.842 119.600 -0.427 0.000 2.213 409 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 409 M C 1.748 177.978 176.300 -0.116 0.000 1.062 409 M CA 2.504 57.607 55.300 -0.328 0.000 1.105 409 M CB -0.334 32.011 32.600 -0.426 0.000 1.385 409 M HN 0.590 nan 8.290 nan 0.000 0.417 410 D N 0.176 120.532 120.400 -0.073 0.000 2.084 410 D HA -0.226 4.413 4.640 -0.001 0.000 0.194 410 D C 1.440 177.734 176.300 -0.011 0.000 0.990 410 D CA 1.947 55.955 54.000 0.013 0.000 0.826 410 D CB -0.026 40.795 40.800 0.036 0.000 0.971 410 D HN 0.343 nan 8.370 nan 0.000 0.453 411 D N -0.487 119.889 120.400 -0.039 0.000 2.133 411 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 411 D C 2.086 178.359 176.300 -0.045 0.000 0.997 411 D CA 1.455 55.433 54.000 -0.036 0.000 0.840 411 D CB -0.802 39.970 40.800 -0.046 0.000 0.947 411 D HN 0.412 nan 8.370 nan 0.000 0.452 412 G N 0.299 109.056 108.800 -0.072 0.000 2.402 412 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 412 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 412 G C 1.813 176.672 174.900 -0.067 0.000 1.162 412 G CA 0.616 45.667 45.100 -0.081 0.000 0.777 412 G HN 0.264 nan 8.290 nan 0.000 0.539 413 V N 0.548 120.434 119.914 -0.048 0.000 2.667 413 V HA -0.062 4.057 4.120 -0.001 0.000 0.252 413 V C 2.624 178.707 176.094 -0.019 0.000 1.065 413 V CA 1.596 63.882 62.300 -0.022 0.000 1.083 413 V CB -0.242 31.608 31.823 0.046 0.000 0.692 413 V HN 0.332 nan 8.190 nan 0.000 0.468 414 K N -0.068 120.325 120.400 -0.011 0.000 2.211 414 K HA -0.191 4.129 4.320 -0.001 0.000 0.203 414 K C 2.141 178.730 176.600 -0.018 0.000 1.050 414 K CA 1.349 57.631 56.287 -0.008 0.000 0.945 414 K CB 0.024 32.527 32.500 0.004 0.000 0.732 414 K HN 0.576 nan 8.250 nan 0.000 0.451 415 E N 1.224 121.408 120.200 -0.025 0.000 2.042 415 E HA -0.085 4.264 4.350 -0.001 0.000 0.189 415 E C 2.063 178.646 176.600 -0.029 0.000 0.974 415 E CA 0.238 56.623 56.400 -0.024 0.000 0.806 415 E CB 0.049 29.733 29.700 -0.027 0.000 0.769 415 E HN 0.163 nan 8.360 nan 0.000 0.451 416 L N 1.100 122.297 121.223 -0.042 0.000 2.089 416 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 416 L C 2.413 179.254 176.870 -0.048 0.000 1.079 416 L CA 1.098 55.908 54.840 -0.050 0.000 0.758 416 L CB -0.161 41.862 42.059 -0.061 0.000 0.891 416 L HN 0.331 nan 8.230 nan 0.000 0.433 417 L N -1.407 119.781 121.223 -0.059 0.000 2.109 417 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 417 L C 2.452 179.303 176.870 -0.032 0.000 1.086 417 L CA 1.565 56.353 54.840 -0.086 0.000 0.760 417 L CB -0.669 41.309 42.059 -0.135 0.000 0.910 417 L HN 0.262 nan 8.230 nan 0.000 0.437 418 T N -0.233 114.314 114.554 -0.013 0.000 2.737 418 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 418 T C 1.945 176.665 174.700 0.034 0.000 1.038 418 T CA 1.632 63.738 62.100 0.011 0.000 1.144 418 T CB -0.392 68.482 68.868 0.009 0.000 0.866 418 T HN 0.298 nan 8.240 nan 0.000 0.434 419 V N 0.887 120.819 119.914 0.029 0.000 2.407 419 V HA 0.025 4.145 4.120 -0.001 0.000 0.248 419 V C 2.632 178.786 176.094 0.099 0.000 1.055 419 V CA 1.851 64.183 62.300 0.053 0.000 1.049 419 V CB -1.731 30.105 31.823 0.021 0.000 0.662 419 V HN 0.459 nan 8.190 nan 0.000 0.455 420 G N -0.382 108.462 108.800 0.074 0.000 2.433 420 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.216 420 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.216 420 G C 1.562 176.599 174.900 0.229 0.000 1.186 420 G CA 1.079 46.256 45.100 0.128 0.000 0.779 420 G HN 0.544 nan 8.290 nan 0.000 0.543 421 Q N 0.478 120.369 119.800 0.152 0.000 2.170 421 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 421 Q C 2.268 178.363 176.000 0.158 0.000 0.976 421 Q CA 1.985 57.870 55.803 0.137 0.000 0.858 421 Q CB -0.361 28.396 28.738 0.031 0.000 0.907 421 Q HN 0.695 nan 8.270 nan 0.000 0.433 422 E N -1.608 118.678 120.200 0.144 0.000 2.107 422 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 422 E C 1.636 178.351 176.600 0.192 0.000 0.982 422 E CA 0.954 57.435 56.400 0.135 0.000 0.809 422 E CB -0.132 29.633 29.700 0.108 0.000 0.756 422 E HN 0.563 nan 8.360 nan 0.000 0.459 423 H N -0.285 118.866 119.070 0.135 0.000 2.363 423 H HA -0.129 4.426 4.556 -0.001 0.000 0.301 423 H C 1.649 177.092 175.328 0.191 0.000 1.074 423 H CA 1.836 57.966 56.048 0.137 0.000 1.354 423 H CB -0.383 29.447 29.762 0.113 0.000 1.397 423 H HN 0.315 nan 8.280 nan 0.000 0.516 424 W N 2.482 123.791 121.300 0.014 0.000 2.311 424 W HA -0.246 4.414 4.660 -0.001 0.000 0.326 424 W C 2.246 178.726 176.519 -0.065 0.000 1.239 424 W CA 2.184 59.505 57.345 -0.041 0.000 1.258 424 W CB -0.858 28.607 29.460 0.007 0.000 1.165 424 W HN 0.290 nan 8.180 nan 0.000 0.466 425 K N 0.476 121.089 120.400 0.355 0.000 2.228 425 K HA -0.264 4.056 4.320 -0.001 0.000 0.205 425 K C 2.374 179.045 176.600 0.119 0.000 1.045 425 K CA 1.931 58.328 56.287 0.185 0.000 0.931 425 K CB -0.383 32.168 32.500 0.085 0.000 0.727 425 K HN 0.116 nan 8.250 nan 0.000 0.458 426 R N -0.529 120.013 120.500 0.069 0.000 2.173 426 R HA 0.017 4.357 4.340 -0.001 0.000 0.208 426 R C 1.664 177.952 176.300 -0.021 0.000 1.035 426 R CA 0.919 57.030 56.100 0.018 0.000 1.004 426 R CB 0.035 30.342 30.300 0.012 0.000 0.917 426 R HN 0.264 nan 8.270 nan 0.000 0.462 427 C N -0.153 119.095 119.300 -0.088 0.000 2.563 427 C HA 0.085 4.545 4.460 -0.001 0.000 0.268 427 C C 2.193 177.180 174.990 -0.005 0.000 1.365 427 C CA 0.836 59.799 59.018 -0.092 0.000 1.754 427 C CB -0.116 27.476 27.740 -0.246 0.000 1.932 427 C HN 0.614 nan 8.230 nan 0.000 0.536 428 T N -2.771 111.820 114.554 0.061 0.000 3.069 428 T HA 0.361 4.711 4.350 -0.001 0.000 0.252 428 T C 1.088 175.843 174.700 0.091 0.000 1.053 428 T CA 0.931 63.091 62.100 0.099 0.000 0.964 428 T CB 0.306 69.301 68.868 0.212 0.000 1.005 428 T HN 0.466 nan 8.240 nan 0.000 0.532 429 G N 2.333 111.179 108.800 0.076 0.000 2.474 429 G HA2 0.361 4.321 3.960 -0.001 0.000 0.205 429 G HA3 0.361 4.321 3.960 -0.001 0.000 0.205 429 G C -1.294 173.639 174.900 0.054 0.000 1.934 429 G CA -0.084 45.053 45.100 0.063 0.000 0.713 429 G HN 0.240 nan 8.290 nan 0.000 0.773 430 P HA -0.033 nan 4.420 nan 0.000 0.218 430 P C 2.044 179.359 177.300 0.024 0.000 1.149 430 P CA 0.719 63.836 63.100 0.028 0.000 0.817 430 P CB 0.167 31.879 31.700 0.020 0.000 0.785 431 L N 0.782 122.030 121.223 0.041 0.000 2.046 431 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 431 L C -0.677 176.268 176.870 0.125 0.000 1.077 431 L CA 2.393 57.262 54.840 0.049 0.000 0.747 431 L CB -2.198 39.923 42.059 0.103 0.000 0.896 431 L HN -0.014 nan 8.230 nan 0.000 0.432 432 P HA -0.144 nan 4.420 nan 0.000 0.216 432 P C 1.371 178.779 177.300 0.180 0.000 1.153 432 P CA 1.523 64.766 63.100 0.239 0.000 0.844 432 P CB -0.014 31.779 31.700 0.155 0.000 0.787 433 K N -0.258 120.201 120.400 0.099 0.000 2.160 433 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 433 K C 2.082 178.710 176.600 0.046 0.000 1.047 433 K CA 1.543 57.869 56.287 0.065 0.000 0.930 433 K CB -0.322 32.200 32.500 0.037 0.000 0.720 433 K HN 0.179 nan 8.250 nan 0.000 0.450 434 E N 0.328 120.528 120.200 0.000 0.000 2.007 434 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 434 E C 1.661 178.242 176.600 -0.032 0.000 0.999 434 E CA 1.418 57.767 56.400 -0.086 0.000 0.811 434 E CB -0.187 29.368 29.700 -0.242 0.000 0.762 434 E HN 0.333 nan 8.360 nan 0.000 0.450 435 Y N 0.377 120.722 120.300 0.076 0.000 2.446 435 Y HA -0.238 4.312 4.550 -0.001 0.000 0.287 435 Y C 2.481 178.449 175.900 0.114 0.000 1.159 435 Y CA 1.226 59.406 58.100 0.134 0.000 1.297 435 Y CB -0.049 38.548 38.460 0.227 0.000 0.974 435 Y HN 0.232 nan 8.280 nan 0.000 0.557 436 Q N 0.330 120.262 119.800 0.220 0.000 2.123 436 Q HA -0.132 4.207 4.340 -0.001 0.000 0.196 436 Q C 1.916 177.965 176.000 0.082 0.000 0.958 436 Q CA 0.944 56.833 55.803 0.144 0.000 0.841 436 Q CB 0.126 28.930 28.738 0.110 0.000 0.915 436 Q HN 0.396 nan 8.270 nan 0.000 0.455 437 K N 0.163 120.590 120.400 0.045 0.000 2.097 437 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 437 K C 1.992 178.583 176.600 -0.014 0.000 1.050 437 K CA 1.128 57.420 56.287 0.007 0.000 0.938 437 K CB -0.009 32.482 32.500 -0.015 0.000 0.718 437 K HN 0.224 nan 8.250 nan 0.000 0.442 438 I N 0.581 121.131 120.570 -0.033 0.000 2.090 438 I HA -0.216 3.953 4.170 -0.001 0.000 0.236 438 I C 2.537 178.613 176.117 -0.068 0.000 1.064 438 I CA 1.583 62.819 61.300 -0.107 0.000 1.324 438 I CB -0.935 36.922 38.000 -0.239 0.000 1.044 438 I HN 0.298 nan 8.210 nan 0.000 0.399 439 G N 1.037 109.850 108.800 0.022 0.000 2.507 439 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.221 439 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.221 439 G C 1.732 176.669 174.900 0.061 0.000 1.119 439 G CA 0.825 45.992 45.100 0.111 0.000 0.751 439 G HN 0.232 nan 8.290 nan 0.000 0.574 440 K N 0.585 121.006 120.400 0.035 0.000 2.098 440 K HA 0.230 4.550 4.320 -0.001 0.000 0.203 440 K C 2.923 179.516 176.600 -0.011 0.000 1.051 440 K CA 0.925 57.222 56.287 0.017 0.000 0.957 440 K CB -0.753 31.756 32.500 0.016 0.000 0.738 440 K HN 0.236 nan 8.250 nan 0.000 0.447 441 A N 2.012 124.817 122.820 -0.025 0.000 1.883 441 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 441 A C 2.357 179.906 177.584 -0.059 0.000 1.186 441 A CA 1.381 53.391 52.037 -0.045 0.000 0.624 441 A CB -0.779 18.189 19.000 -0.054 0.000 0.822 441 A HN 0.160 nan 8.150 nan 0.000 0.444 442 L N -0.966 120.230 121.223 -0.046 0.000 1.994 442 L HA -0.275 4.064 4.340 -0.001 0.000 0.208 442 L C 2.953 179.792 176.870 -0.051 0.000 1.071 442 L CA 1.847 56.663 54.840 -0.039 0.000 0.745 442 L CB -0.722 41.345 42.059 0.014 0.000 0.892 442 L HN 0.493 nan 8.230 nan 0.000 0.431 443 Q N -0.475 119.314 119.800 -0.019 0.000 2.181 443 Q HA -0.204 4.135 4.340 -0.001 0.000 0.205 443 Q C 2.412 178.377 176.000 -0.058 0.000 0.980 443 Q CA 1.845 57.634 55.803 -0.023 0.000 0.862 443 Q CB -0.180 28.560 28.738 0.005 0.000 0.905 443 Q HN 0.636 nan 8.270 nan 0.000 0.429 444 S N 0.566 116.225 115.700 -0.068 0.000 2.371 444 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 444 S C 1.925 176.436 174.600 -0.148 0.000 1.029 444 S CA 0.695 58.848 58.200 -0.079 0.000 0.978 444 S CB -0.347 62.817 63.200 -0.061 0.000 0.833 444 S HN 0.294 nan 8.310 nan 0.000 0.466 445 L N 2.317 123.410 121.223 -0.218 0.000 2.012 445 L HA 0.079 4.418 4.340 -0.001 0.000 0.210 445 L C 2.799 179.266 176.870 -0.671 0.000 1.073 445 L CA 1.924 56.500 54.840 -0.440 0.000 0.748 445 L CB -1.279 40.513 42.059 -0.445 0.000 0.891 445 L HN 0.403 nan 8.230 nan 0.000 0.431 446 A N -1.778 120.793 122.820 -0.416 0.000 1.908 446 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 446 A C 2.281 179.790 177.584 -0.125 0.000 1.181 446 A CA 2.384 54.274 52.037 -0.246 0.000 0.627 446 A CB -1.260 17.703 19.000 -0.062 0.000 0.818 446 A HN 0.523 nan 8.150 nan 0.000 0.445 447 T N -0.367 114.122 114.554 -0.108 0.000 2.759 447 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 447 T C 1.846 176.532 174.700 -0.023 0.000 1.042 447 T CA 1.613 63.688 62.100 -0.042 0.000 1.140 447 T CB -0.377 68.468 68.868 -0.038 0.000 0.864 447 T HN 0.190 nan 8.240 nan 0.000 0.455 448 V N 0.655 120.519 119.914 -0.083 0.000 2.358 448 V HA -0.080 4.039 4.120 -0.001 0.000 0.246 448 V C 2.052 178.244 176.094 0.162 0.000 1.047 448 V CA 1.500 63.799 62.300 -0.002 0.000 1.035 448 V CB -0.797 30.997 31.823 -0.048 0.000 0.658 448 V HN 0.546 nan 8.190 nan 0.000 0.452 449 F N 1.328 121.294 119.950 0.027 0.000 2.102 449 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 449 F C 2.837 178.662 175.800 0.042 0.000 1.105 449 F CA 1.210 59.229 58.000 0.032 0.000 1.239 449 F CB -0.541 38.482 39.000 0.038 0.000 0.991 449 F HN 0.346 nan 8.300 nan 0.000 0.474 450 S N -0.185 115.654 115.700 0.231 0.000 2.465 450 S HA -0.200 4.269 4.470 -0.001 0.000 0.241 450 S C 1.738 176.403 174.600 0.109 0.000 1.000 450 S CA 1.270 59.554 58.200 0.141 0.000 0.964 450 S CB -0.762 62.492 63.200 0.090 0.000 0.763 450 S HN 0.413 nan 8.310 nan 0.000 0.512 451 S N 1.342 117.108 115.700 0.109 0.000 2.548 451 S HA 0.044 4.514 4.470 -0.001 0.000 0.215 451 S C 1.889 176.544 174.600 0.091 0.000 0.976 451 S CA 0.564 58.813 58.200 0.082 0.000 0.908 451 S CB -0.520 62.719 63.200 0.065 0.000 0.781 451 S HN 0.764 nan 8.310 nan 0.000 0.519 452 S N 2.179 117.951 115.700 0.121 0.000 2.368 452 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 452 S C 1.891 176.556 174.600 0.107 0.000 1.044 452 S CA 1.454 59.721 58.200 0.112 0.000 1.062 452 S CB -1.756 61.514 63.200 0.117 0.000 0.931 452 S HN 1.856 nan 8.310 nan 0.000 0.440 453 G N 0.116 108.984 108.800 0.114 0.000 2.204 453 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 453 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 453 G C -0.321 174.654 174.900 0.126 0.000 1.062 453 G CA 0.205 45.360 45.100 0.092 0.000 0.798 453 G HN 0.949 nan 8.290 nan 0.000 0.496 454 Y N 1.835 122.138 120.300 0.006 0.000 2.326 454 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 454 Y C 0.643 176.541 175.900 -0.004 0.000 1.023 454 Y CA -1.255 56.843 58.100 -0.005 0.000 1.143 454 Y CB 0.886 39.334 38.460 -0.020 0.000 1.183 454 Y HN 0.350 nan 8.280 nan 0.000 0.485 455 Q N 3.889 123.371 119.800 -0.531 0.000 2.395 455 Q HA 0.272 4.611 4.340 -0.001 0.000 0.271 455 Q C 0.838 176.342 176.000 -0.827 0.000 1.026 455 Q CA 0.940 56.443 55.803 -0.500 0.000 0.900 455 Q CB 0.582 29.101 28.738 -0.366 0.000 1.266 455 Q HN 1.117 nan 8.270 nan 0.000 0.430 456 G N 1.440 110.002 108.800 -0.397 0.000 2.204 456 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 456 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 456 G C -0.363 174.495 174.900 -0.070 0.000 1.062 456 G CA 0.439 45.378 45.100 -0.268 0.000 0.798 456 G HN 0.717 nan 8.290 nan 0.000 0.496 457 E N -2.437 117.755 120.200 -0.013 0.000 2.388 457 E HA 0.778 5.128 4.350 -0.001 0.000 0.280 457 E C 0.243 176.870 176.600 0.046 0.000 1.019 457 E CA -0.338 56.107 56.400 0.074 0.000 0.806 457 E CB 1.196 31.003 29.700 0.178 0.000 1.246 457 E HN 0.572 nan 8.360 nan 0.000 0.443 458 T N -0.910 113.673 114.554 0.049 0.000 3.704 458 T HA -0.068 4.281 4.350 -0.001 0.000 0.314 458 T C 0.857 175.574 174.700 0.027 0.000 0.871 458 T CA 0.222 62.344 62.100 0.036 0.000 1.055 458 T CB -0.923 67.954 68.868 0.015 0.000 1.091 458 T HN 0.415 nan 8.240 nan 0.000 0.619 459 D N 1.184 121.595 120.400 0.018 0.000 2.178 459 D HA 0.060 4.700 4.640 -0.001 0.000 0.202 459 D C 1.847 178.136 176.300 -0.019 0.000 0.974 459 D CA 0.954 54.951 54.000 -0.005 0.000 0.841 459 D CB -0.124 40.675 40.800 -0.002 0.000 0.953 459 D HN 0.274 nan 8.370 nan 0.000 0.478 460 L N 0.724 121.965 121.223 0.030 0.000 2.023 460 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 460 L C 1.601 178.512 176.870 0.068 0.000 1.073 460 L CA 1.558 56.433 54.840 0.058 0.000 0.745 460 L CB -0.802 41.340 42.059 0.138 0.000 0.900 460 L HN 0.011 nan 8.230 nan 0.000 0.435 461 N N 0.139 118.910 118.700 0.118 0.000 2.334 461 N HA -0.207 4.532 4.740 -0.001 0.000 0.187 461 N C 1.209 176.741 175.510 0.036 0.000 1.016 461 N CA 1.558 54.682 53.050 0.123 0.000 0.879 461 N CB -0.431 38.136 38.487 0.133 0.000 0.965 461 N HN 0.530 nan 8.380 nan 0.000 0.438 462 D N 0.963 121.353 120.400 -0.017 0.000 2.120 462 D HA 0.043 4.682 4.640 -0.001 0.000 0.202 462 D C 1.976 178.199 176.300 -0.130 0.000 0.972 462 D CA 0.763 54.729 54.000 -0.056 0.000 0.837 462 D CB -0.232 40.530 40.800 -0.062 0.000 0.989 462 D HN 0.169 nan 8.370 nan 0.000 0.469 463 A N 1.176 123.832 122.820 -0.274 0.000 1.908 463 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 463 A C 2.361 179.736 177.584 -0.348 0.000 1.181 463 A CA 1.026 52.677 52.037 -0.642 0.000 0.627 463 A CB -0.775 17.345 19.000 -1.467 0.000 0.818 463 A HN 0.166 nan 8.150 nan 0.000 0.445 464 I N -0.823 119.726 120.570 -0.036 0.000 2.058 464 I HA -0.257 3.912 4.170 -0.001 0.000 0.235 464 I C 2.641 178.828 176.117 0.116 0.000 1.053 464 I CA 1.931 63.355 61.300 0.206 0.000 1.313 464 I CB -0.987 37.126 38.000 0.189 0.000 1.039 464 I HN 0.248 nan 8.210 nan 0.000 0.396 465 T N 0.387 114.970 114.554 0.048 0.000 2.714 465 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 465 T C 1.760 176.486 174.700 0.043 0.000 1.036 465 T CA 1.493 63.613 62.100 0.033 0.000 1.148 465 T CB -0.254 68.621 68.868 0.011 0.000 0.856 465 T HN 0.305 nan 8.240 nan 0.000 0.462 466 E N 0.766 120.981 120.200 0.025 0.000 2.107 466 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 466 E C 2.566 179.218 176.600 0.087 0.000 0.982 466 E CA 0.951 57.368 56.400 0.029 0.000 0.809 466 E CB -0.555 29.133 29.700 -0.019 0.000 0.756 466 E HN 0.537 nan 8.360 nan 0.000 0.459 467 A N 1.229 124.144 122.820 0.159 0.000 1.908 467 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 467 A C 2.476 180.229 177.584 0.281 0.000 1.181 467 A CA 2.021 54.216 52.037 0.264 0.000 0.627 467 A CB -1.133 18.105 19.000 0.397 0.000 0.818 467 A HN 0.335 nan 8.150 nan 0.000 0.445 468 G N -0.233 108.692 108.800 0.207 0.000 2.433 468 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 468 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 468 G C 1.660 176.663 174.900 0.172 0.000 1.186 468 G CA 1.117 46.330 45.100 0.187 0.000 0.779 468 G HN 0.589 nan 8.290 nan 0.000 0.543 469 K N -0.116 120.350 120.400 0.108 0.000 2.147 469 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 469 K C 2.688 179.325 176.600 0.062 0.000 1.049 469 K CA 1.507 57.838 56.287 0.074 0.000 0.936 469 K CB -0.298 32.228 32.500 0.044 0.000 0.722 469 K HN 0.207 nan 8.250 nan 0.000 0.446 470 T N 0.288 114.877 114.554 0.058 0.000 2.821 470 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 470 T C 1.487 176.134 174.700 -0.088 0.000 1.046 470 T CA 1.149 63.233 62.100 -0.027 0.000 1.139 470 T CB -0.255 68.580 68.868 -0.054 0.000 0.871 470 T HN 0.227 nan 8.240 nan 0.000 0.454 471 Y N 1.368 121.685 120.300 0.027 0.000 2.263 471 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 471 Y C 2.535 178.455 175.900 0.032 0.000 1.130 471 Y CA 0.951 59.069 58.100 0.031 0.000 1.179 471 Y CB -0.044 38.471 38.460 0.091 0.000 0.998 471 Y HN 0.269 nan 8.280 nan 0.000 0.532 472 E N 0.028 120.335 120.200 0.178 0.000 2.118 472 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 472 E C 1.813 178.451 176.600 0.064 0.000 0.992 472 E CA 1.504 57.977 56.400 0.123 0.000 0.804 472 E CB -0.065 29.691 29.700 0.093 0.000 0.741 472 E HN 0.609 nan 8.360 nan 0.000 0.458 473 E N 0.227 120.439 120.200 0.020 0.000 2.152 473 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 473 E C 2.020 178.595 176.600 -0.042 0.000 0.983 473 E CA 0.616 57.009 56.400 -0.011 0.000 0.818 473 E CB 0.018 29.700 29.700 -0.030 0.000 0.758 473 E HN 0.332 nan 8.360 nan 0.000 0.467 474 I N 1.121 121.627 120.570 -0.106 0.000 2.546 474 I HA -0.175 3.995 4.170 -0.001 0.000 0.255 474 I C 2.484 178.523 176.117 -0.129 0.000 1.163 474 I CA 0.491 61.669 61.300 -0.203 0.000 1.457 474 I CB -0.271 37.460 38.000 -0.448 0.000 1.092 474 I HN 0.063 nan 8.210 nan 0.000 0.434 475 A N 0.517 123.336 122.820 -0.001 0.000 1.898 475 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 475 A C 2.522 180.159 177.584 0.088 0.000 1.181 475 A CA 2.077 54.188 52.037 0.124 0.000 0.620 475 A CB -0.613 18.495 19.000 0.180 0.000 0.819 475 A HN 0.356 nan 8.150 nan 0.000 0.442 476 S N -0.449 115.283 115.700 0.054 0.000 2.345 476 S HA -0.122 4.347 4.470 -0.001 0.000 0.220 476 S C 1.869 176.490 174.600 0.035 0.000 1.031 476 S CA 1.386 59.611 58.200 0.042 0.000 0.996 476 S CB -0.520 62.698 63.200 0.029 0.000 0.882 476 S HN 0.410 nan 8.310 nan 0.000 0.445 477 L N 1.677 122.922 121.223 0.037 0.000 2.043 477 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 477 L C 2.247 179.180 176.870 0.105 0.000 1.075 477 L CA 1.457 56.343 54.840 0.076 0.000 0.752 477 L CB -0.572 41.548 42.059 0.102 0.000 0.891 477 L HN 0.131 nan 8.230 nan 0.000 0.432 478 V N -0.619 119.374 119.914 0.132 0.000 2.244 478 V HA -0.283 3.837 4.120 -0.001 0.000 0.244 478 V C 2.554 178.641 176.094 -0.012 0.000 1.042 478 V CA 1.707 64.088 62.300 0.136 0.000 1.006 478 V CB -1.124 30.829 31.823 0.217 0.000 0.641 478 V HN 0.560 nan 8.190 nan 0.000 0.446 479 A N -1.082 121.756 122.820 0.030 0.000 2.225 479 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 479 A C 2.039 179.602 177.584 -0.035 0.000 1.164 479 A CA 1.623 53.665 52.037 0.009 0.000 0.710 479 A CB -0.383 18.648 19.000 0.051 0.000 0.780 479 A HN 0.636 nan 8.150 nan 0.000 0.473 480 E N -1.270 118.890 120.200 -0.068 0.000 2.624 480 E HA 0.073 4.423 4.350 -0.001 0.000 0.210 480 E C 1.120 177.613 176.600 -0.177 0.000 0.997 480 E CA -0.182 56.166 56.400 -0.086 0.000 0.999 480 E CB 0.044 29.720 29.700 -0.040 0.000 1.040 480 E HN 0.495 nan 8.360 nan 0.000 0.469 481 Q N -0.068 119.553 119.800 -0.298 0.000 2.165 481 Q HA 0.055 4.395 4.340 -0.001 0.000 0.197 481 Q C -1.054 174.680 176.000 -0.442 0.000 0.952 481 Q CA 0.558 56.095 55.803 -0.442 0.000 0.848 481 Q CB -0.618 27.615 28.738 -0.842 0.000 0.931 481 Q HN 0.291 nan 8.270 nan 0.000 0.470 482 P HA -0.176 nan 4.420 nan 0.000 0.218 482 P C 0.575 177.468 177.300 -0.678 0.000 1.146 482 P CA 1.512 64.126 63.100 -0.811 0.000 0.820 482 P CB -0.070 30.716 31.700 -1.523 0.000 0.778 483 K N -0.666 119.481 120.400 -0.421 0.000 2.515 483 K HA -0.052 4.267 4.320 -0.001 0.000 0.196 483 K C 1.408 177.854 176.600 -0.256 0.000 1.038 483 K CA 0.853 56.985 56.287 -0.258 0.000 0.967 483 K CB -0.076 32.341 32.500 -0.138 0.000 0.780 483 K HN 0.259 nan 8.250 nan 0.000 0.483 484 K N -0.091 120.195 120.400 -0.189 0.000 2.380 484 K HA -0.007 4.312 4.320 -0.001 0.000 0.198 484 K C 0.231 176.934 176.600 0.173 0.000 1.070 484 K CA 0.731 57.012 56.287 -0.009 0.000 1.040 484 K CB 0.677 33.156 32.500 -0.036 0.000 0.903 484 K HN 0.157 nan 8.250 nan 0.000 0.549 485 D N -0.900 119.549 120.400 0.083 0.000 2.548 485 D HA -0.095 4.545 4.640 -0.001 0.000 0.223 485 D C 1.455 177.943 176.300 0.313 0.000 1.346 485 D CA -0.440 53.754 54.000 0.323 0.000 1.318 485 D CB -0.595 40.317 40.800 0.187 0.000 1.669 485 D HN -0.101 nan 8.370 nan 0.000 0.416 486 L N 1.272 122.575 121.223 0.132 0.000 2.051 486 L HA -0.193 4.146 4.340 -0.001 0.000 0.214 486 L C 2.299 179.149 176.870 -0.033 0.000 1.076 486 L CA 2.089 56.914 54.840 -0.025 0.000 0.758 486 L CB -0.969 40.930 42.059 -0.266 0.000 0.890 486 L HN 0.371 nan 8.230 nan 0.000 0.433 487 H N -1.018 117.916 119.070 -0.226 0.000 2.319 487 H HA -0.252 4.303 4.556 -0.001 0.000 0.297 487 H C 2.135 177.402 175.328 -0.101 0.000 1.097 487 H CA 2.666 58.666 56.048 -0.081 0.000 1.285 487 H CB -0.317 29.255 29.762 -0.317 0.000 1.368 487 H HN 0.409 nan 8.280 nan 0.000 0.495 488 F N 0.348 120.402 119.950 0.175 0.000 2.146 488 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 488 F C 2.739 178.538 175.800 -0.002 0.000 1.096 488 F CA 0.723 58.784 58.000 0.101 0.000 1.275 488 F CB -0.855 38.238 39.000 0.155 0.000 1.008 488 F HN 0.157 nan 8.300 nan 0.000 0.480 489 L N -0.430 120.883 121.223 0.149 0.000 2.046 489 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 489 L C 2.174 179.028 176.870 -0.026 0.000 1.077 489 L CA 1.756 56.601 54.840 0.008 0.000 0.747 489 L CB -0.655 41.282 42.059 -0.203 0.000 0.896 489 L HN 0.038 nan 8.230 nan 0.000 0.432 490 M N -0.917 118.663 119.600 -0.035 0.000 2.077 490 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 490 M C 2.185 178.447 176.300 -0.064 0.000 1.070 490 M CA 1.433 56.697 55.300 -0.060 0.000 1.125 490 M CB -1.247 31.385 32.600 0.053 0.000 1.339 490 M HN 0.240 nan 8.290 nan 0.000 0.409 491 E N -0.102 120.065 120.200 -0.056 0.000 2.070 491 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 491 E C 2.252 178.888 176.600 0.060 0.000 1.004 491 E CA 1.454 57.861 56.400 0.012 0.000 0.805 491 E CB -1.035 28.617 29.700 -0.080 0.000 0.744 491 E HN 0.615 nan 8.360 nan 0.000 0.451 492 C N 1.852 121.179 119.300 0.046 0.000 2.413 492 C HA -0.113 4.347 4.460 -0.001 0.000 0.276 492 C C 2.274 177.327 174.990 0.105 0.000 1.248 492 C CA 0.956 60.000 59.018 0.044 0.000 1.742 492 C CB -1.063 26.631 27.740 -0.076 0.000 2.017 492 C HN 0.336 nan 8.230 nan 0.000 0.481 493 N N -0.148 118.588 118.700 0.061 0.000 2.188 493 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 493 N C 1.602 177.149 175.510 0.061 0.000 1.018 493 N CA 1.244 54.352 53.050 0.098 0.000 0.858 493 N CB -0.730 37.752 38.487 -0.009 0.000 0.989 493 N HN 0.686 nan 8.380 nan 0.000 0.426 494 H N 1.235 120.328 119.070 0.038 0.000 2.293 494 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 494 H C 1.898 177.187 175.328 -0.066 0.000 1.082 494 H CA 1.203 57.245 56.048 -0.010 0.000 1.308 494 H CB -0.243 29.493 29.762 -0.044 0.000 1.375 494 H HN 0.418 nan 8.280 nan 0.000 0.495 495 E N 0.132 120.343 120.200 0.018 0.000 2.114 495 E HA -0.241 4.109 4.350 -0.001 0.000 0.199 495 E C 1.803 178.028 176.600 -0.624 0.000 1.008 495 E CA 1.418 57.640 56.400 -0.297 0.000 0.810 495 E CB -0.131 29.397 29.700 -0.287 0.000 0.739 495 E HN 0.429 nan 8.360 nan 0.000 0.456 496 Y N 0.354 120.495 120.300 -0.265 0.000 2.314 496 Y HA -0.052 4.497 4.550 -0.001 0.000 0.293 496 Y C 2.319 178.267 175.900 0.079 0.000 1.129 496 Y CA 1.093 59.151 58.100 -0.071 0.000 1.201 496 Y CB 0.021 38.618 38.460 0.228 0.000 0.999 496 Y HN -0.061 nan 8.280 nan 0.000 0.541 497 K N 0.349 120.857 120.400 0.180 0.000 2.147 497 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 497 K C 2.170 178.845 176.600 0.126 0.000 1.049 497 K CA 1.220 57.605 56.287 0.163 0.000 0.936 497 K CB -0.546 32.034 32.500 0.134 0.000 0.722 497 K HN 0.456 nan 8.250 nan 0.000 0.446 498 G N 0.456 109.267 108.800 0.019 0.000 2.414 498 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 498 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 498 G C 1.507 176.488 174.900 0.135 0.000 1.188 498 G CA 0.506 45.611 45.100 0.008 0.000 0.783 498 G HN 0.301 nan 8.290 nan 0.000 0.537 499 F N 0.596 120.630 119.950 0.139 0.000 2.126 499 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 499 F C 2.666 178.586 175.800 0.199 0.000 1.096 499 F CA 0.285 58.373 58.000 0.146 0.000 1.255 499 F CB -0.245 38.933 39.000 0.297 0.000 0.997 499 F HN 0.041 nan 8.300 nan 0.000 0.479 500 L N -0.090 121.435 121.223 0.504 0.000 2.046 500 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 500 L C 2.817 179.890 176.870 0.339 0.000 1.077 500 L CA 1.325 56.453 54.840 0.480 0.000 0.747 500 L CB -1.450 40.813 42.059 0.340 0.000 0.896 500 L HN 0.207 nan 8.230 nan 0.000 0.432 501 G N -0.880 108.049 108.800 0.214 0.000 2.516 501 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.221 501 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.221 501 G C 1.453 176.414 174.900 0.101 0.000 1.107 501 G CA 0.950 46.135 45.100 0.141 0.000 0.747 501 G HN 0.453 nan 8.290 nan 0.000 0.567 502 C N -0.367 118.964 119.300 0.052 0.000 2.495 502 C HA 0.229 4.689 4.460 -0.001 0.000 0.275 502 C C 2.319 177.196 174.990 -0.188 0.000 1.392 502 C CA -0.256 58.704 59.018 -0.096 0.000 1.766 502 C CB -1.187 26.427 27.740 -0.211 0.000 1.933 502 C HN 0.444 nan 8.230 nan 0.000 0.519 503 F N 1.528 121.489 119.950 0.018 0.000 2.293 503 F HA -0.020 4.506 4.527 -0.001 0.000 0.300 503 F C -0.149 175.650 175.800 -0.003 0.000 1.086 503 F CA 1.167 59.159 58.000 -0.014 0.000 1.375 503 F CB -1.934 37.044 39.000 -0.036 0.000 1.045 503 F HN 0.177 nan 8.300 nan 0.000 0.516 504 P HA -0.172 nan 4.420 nan 0.000 0.216 504 P C 1.024 178.366 177.300 0.070 0.000 1.153 504 P CA 1.800 64.960 63.100 0.100 0.000 0.858 504 P CB 0.036 31.783 31.700 0.079 0.000 0.789 505 D N -1.043 119.383 120.400 0.044 0.000 2.091 505 D HA -0.056 4.584 4.640 -0.001 0.000 0.199 505 D C 1.946 178.271 176.300 0.042 0.000 0.980 505 D CA 0.943 54.962 54.000 0.032 0.000 0.831 505 D CB -0.804 40.001 40.800 0.009 0.000 0.987 505 D HN 0.165 nan 8.370 nan 0.000 0.460 506 I N 0.541 121.115 120.570 0.007 0.000 2.423 506 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 506 I C 2.025 178.153 176.117 0.018 0.000 1.151 506 I CA 0.793 62.098 61.300 0.009 0.000 1.421 506 I CB -0.137 37.802 38.000 -0.102 0.000 1.079 506 I HN -0.027 nan 8.210 nan 0.000 0.431 507 I N 0.293 120.894 120.570 0.052 0.000 2.852 507 I HA -0.015 4.155 4.170 -0.001 0.000 0.264 507 I C 2.523 178.694 176.117 0.090 0.000 1.179 507 I CA 0.749 62.077 61.300 0.048 0.000 1.480 507 I CB -0.310 37.738 38.000 0.079 0.000 1.111 507 I HN 0.160 nan 8.210 nan 0.000 0.441 508 G N 0.160 109.013 108.800 0.089 0.000 2.448 508 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.218 508 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.218 508 G C 1.614 176.575 174.900 0.102 0.000 1.135 508 G CA 1.104 46.254 45.100 0.082 0.000 0.784 508 G HN 0.254 nan 8.290 nan 0.000 0.543 509 T N -0.206 114.436 114.554 0.147 0.000 2.896 509 T HA 0.015 4.365 4.350 -0.001 0.000 0.263 509 T C 1.960 176.768 174.700 0.180 0.000 1.050 509 T CA 0.719 62.917 62.100 0.164 0.000 1.140 509 T CB -0.296 68.702 68.868 0.216 0.000 0.877 509 T HN 0.435 nan 8.240 nan 0.000 0.457 510 H N 0.944 120.040 119.070 0.043 0.000 2.395 510 H HA 0.077 4.632 4.556 -0.001 0.000 0.299 510 H C 2.381 177.707 175.328 -0.003 0.000 1.070 510 H CA 0.722 56.773 56.048 0.004 0.000 1.356 510 H CB 0.200 29.977 29.762 0.024 0.000 1.401 510 H HN 0.152 nan 8.280 nan 0.000 0.524 511 K N 0.485 120.974 120.400 0.148 0.000 2.063 511 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 511 K C 2.399 179.026 176.600 0.045 0.000 1.048 511 K CA 1.078 57.411 56.287 0.077 0.000 0.928 511 K CB -0.519 32.020 32.500 0.066 0.000 0.713 511 K HN 0.314 nan 8.250 nan 0.000 0.442 512 G N 0.952 109.779 108.800 0.046 0.000 2.408 512 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 512 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 512 G C 1.671 176.572 174.900 0.003 0.000 1.150 512 G CA 1.028 46.143 45.100 0.024 0.000 0.776 512 G HN 0.366 nan 8.290 nan 0.000 0.542 513 A N 0.868 123.680 122.820 -0.013 0.000 1.877 513 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 513 A C 2.381 179.934 177.584 -0.052 0.000 1.186 513 A CA 1.263 53.265 52.037 -0.059 0.000 0.620 513 A CB -0.351 18.564 19.000 -0.142 0.000 0.822 513 A HN 0.369 nan 8.150 nan 0.000 0.443 514 I N -0.781 119.768 120.570 -0.035 0.000 2.394 514 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 514 I C 2.527 178.636 176.117 -0.014 0.000 1.136 514 I CA 1.655 62.940 61.300 -0.025 0.000 1.425 514 I CB -0.291 37.706 38.000 -0.007 0.000 1.079 514 I HN 0.538 nan 8.210 nan 0.000 0.425 515 E N 1.317 121.514 120.200 -0.005 0.000 2.107 515 E HA -0.263 4.087 4.350 -0.001 0.000 0.191 515 E C 2.035 178.631 176.600 -0.006 0.000 0.982 515 E CA 1.011 57.410 56.400 -0.002 0.000 0.809 515 E CB 0.170 29.873 29.700 0.005 0.000 0.756 515 E HN 0.090 nan 8.360 nan 0.000 0.459 516 K N -0.071 120.323 120.400 -0.011 0.000 2.365 516 K HA -0.016 4.304 4.320 -0.001 0.000 0.199 516 K C 1.506 178.097 176.600 -0.016 0.000 1.045 516 K CA 0.538 56.818 56.287 -0.012 0.000 0.962 516 K CB 0.158 32.649 32.500 -0.015 0.000 0.759 516 K HN 0.023 nan 8.250 nan 0.000 0.469 517 V N 0.500 120.402 119.914 -0.020 0.000 3.406 517 V HA -0.026 4.094 4.120 -0.001 0.000 0.263 517 V C 1.598 177.683 176.094 -0.014 0.000 1.172 517 V CA 0.995 63.283 62.300 -0.021 0.000 1.140 517 V CB -0.213 31.592 31.823 -0.029 0.000 0.784 517 V HN 0.249 nan 8.190 nan 0.000 0.467 518 K N 0.247 120.640 120.400 -0.011 0.000 2.228 518 K HA -0.066 4.254 4.320 -0.001 0.000 0.202 518 K C 1.724 178.320 176.600 -0.006 0.000 1.051 518 K CA 0.960 57.242 56.287 -0.008 0.000 0.960 518 K CB 0.005 32.502 32.500 -0.006 0.000 0.743 518 K HN 0.540 nan 8.250 nan 0.000 0.458 519 E N 0.904 121.101 120.200 -0.006 0.000 2.511 519 E HA -0.090 4.260 4.350 -0.001 0.000 0.196 519 E C 1.756 178.352 176.600 -0.005 0.000 1.066 519 E CA 0.564 56.961 56.400 -0.005 0.000 0.871 519 E CB 0.072 29.769 29.700 -0.004 0.000 0.863 519 E HN 0.280 nan 8.360 nan 0.000 0.520 520 S N 2.073 117.769 115.700 -0.007 0.000 2.392 520 S HA -0.294 4.176 4.470 -0.001 0.000 0.225 520 S C 1.620 176.217 174.600 -0.005 0.000 1.041 520 S CA 1.503 59.699 58.200 -0.006 0.000 1.100 520 S CB -0.534 62.662 63.200 -0.008 0.000 1.029 520 S HN 0.151 nan 8.310 nan 0.000 0.424 521 D N 1.625 122.023 120.400 -0.004 0.000 2.126 521 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 521 D C 2.011 178.310 176.300 -0.002 0.000 1.001 521 D CA 1.478 55.476 54.000 -0.003 0.000 0.841 521 D CB -0.411 40.388 40.800 -0.003 0.000 0.949 521 D HN 0.332 nan 8.370 nan 0.000 0.446 522 K N 0.945 121.344 120.400 -0.003 0.000 2.113 522 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 522 K C 2.382 178.980 176.600 -0.002 0.000 1.047 522 K CA 0.723 57.009 56.287 -0.002 0.000 0.928 522 K CB -0.520 31.979 32.500 -0.002 0.000 0.716 522 K HN 0.229 nan 8.250 nan 0.000 0.446 523 L N -0.058 121.164 121.223 -0.002 0.000 1.993 523 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 523 L C 2.489 179.358 176.870 -0.002 0.000 1.074 523 L CA 0.819 55.657 54.840 -0.002 0.000 0.746 523 L CB -0.624 41.433 42.059 -0.003 0.000 0.896 523 L HN -0.134 nan 8.230 nan 0.000 0.435 524 V N 0.418 120.331 119.914 -0.002 0.000 2.439 524 V HA -0.373 3.746 4.120 -0.001 0.000 0.253 524 V C 2.652 178.745 176.094 -0.001 0.000 1.074 524 V CA 1.995 64.294 62.300 -0.002 0.000 1.076 524 V CB -1.070 30.752 31.823 -0.002 0.000 0.664 524 V HN 0.534 nan 8.190 nan 0.000 0.461 525 A N 0.387 123.206 122.820 -0.001 0.000 1.930 525 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 525 A C 2.273 179.857 177.584 -0.001 0.000 1.176 525 A CA 1.724 53.761 52.037 -0.001 0.000 0.632 525 A CB -0.722 18.277 19.000 -0.001 0.000 0.819 525 A HN 0.625 nan 8.150 nan 0.000 0.445 526 T N -3.319 111.235 114.554 -0.001 0.000 3.284 526 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 526 T C 0.602 175.301 174.700 -0.001 0.000 1.144 526 T CA 0.775 62.874 62.100 -0.001 0.000 1.021 526 T CB -0.598 68.269 68.868 -0.001 0.000 0.984 526 T HN 0.473 nan 8.240 nan 0.000 0.545 527 S N 0.858 116.557 115.700 -0.001 0.000 3.473 527 S HA -0.173 4.296 4.470 -0.001 0.000 0.339 527 S C 1.368 175.968 174.600 -0.001 0.000 1.148 527 S CA 0.892 59.091 58.200 -0.001 0.000 0.969 527 S CB -0.977 62.223 63.200 -0.001 0.000 0.936 527 S HN 0.593 nan 8.310 nan 0.000 0.530 528 K N 0.128 120.527 120.400 -0.001 0.000 2.098 528 K HA 0.234 4.553 4.320 -0.001 0.000 0.203 528 K C 1.311 177.911 176.600 -0.001 0.000 1.051 528 K CA 1.338 57.624 56.287 -0.001 0.000 0.957 528 K CB -0.087 32.412 32.500 -0.002 0.000 0.738 528 K HN 0.805 nan 8.250 nan 0.000 0.447 529 I N -2.486 118.083 120.570 -0.002 0.000 3.457 529 I HA 0.387 4.556 4.170 -0.001 0.000 0.307 529 I C -0.110 176.006 176.117 -0.001 0.000 1.138 529 I CA -1.111 60.188 61.300 -0.002 0.000 0.974 529 I CB 2.018 40.017 38.000 -0.002 0.000 1.324 529 I HN -0.128 nan 8.210 nan 0.000 0.485 530 T N -0.679 113.875 114.554 -0.001 0.000 2.950 530 T HA 0.376 4.726 4.350 -0.001 0.000 0.288 530 T C 0.653 175.352 174.700 -0.001 0.000 1.035 530 T CA -0.667 61.432 62.100 -0.001 0.000 1.028 530 T CB 1.772 70.640 68.868 -0.000 0.000 1.109 530 T HN 0.704 nan 8.240 nan 0.000 0.514 531 L N 1.025 122.248 121.223 -0.000 0.000 2.081 531 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 531 L C 2.721 179.591 176.870 0.000 0.000 1.080 531 L CA 1.816 56.656 54.840 0.000 0.000 0.754 531 L CB -0.718 41.341 42.059 0.001 0.000 0.893 531 L HN 0.681 nan 8.230 nan 0.000 0.433 532 Q N -0.663 119.137 119.800 0.001 0.000 2.079 532 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 532 Q C 1.977 177.978 176.000 0.001 0.000 0.974 532 Q CA 1.626 57.430 55.803 0.001 0.000 0.840 532 Q CB -0.477 28.262 28.738 0.002 0.000 0.898 532 Q HN 0.576 nan 8.270 nan 0.000 0.430 533 D N 0.598 120.997 120.400 -0.000 0.000 2.117 533 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 533 D C 1.794 178.093 176.300 -0.003 0.000 0.987 533 D CA 0.867 54.866 54.000 -0.001 0.000 0.829 533 D CB 0.053 40.852 40.800 -0.002 0.000 0.961 533 D HN 0.069 nan 8.370 nan 0.000 0.460 534 K N 1.168 121.566 120.400 -0.002 0.000 2.002 534 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 534 K C 1.929 178.527 176.600 -0.003 0.000 1.048 534 K CA 1.224 57.509 56.287 -0.004 0.000 0.930 534 K CB -0.277 32.221 32.500 -0.003 0.000 0.714 534 K HN 0.213 nan 8.250 nan 0.000 0.438 535 Q N 0.192 119.991 119.800 -0.001 0.000 2.291 535 Q HA -0.108 4.231 4.340 -0.001 0.000 0.206 535 Q C 1.823 177.824 176.000 0.002 0.000 0.976 535 Q CA 0.977 56.781 55.803 0.001 0.000 0.875 535 Q CB -0.065 28.675 28.738 0.003 0.000 0.927 535 Q HN 0.327 nan 8.270 nan 0.000 0.450 536 N N 0.513 119.213 118.700 0.000 0.000 2.109 536 N HA -0.052 4.687 4.740 -0.001 0.000 0.188 536 N C 1.717 177.224 175.510 -0.005 0.000 1.034 536 N CA 1.065 54.115 53.050 0.000 0.000 0.846 536 N CB -0.140 38.347 38.487 0.000 0.000 1.010 536 N HN 0.260 nan 8.380 nan 0.000 0.425 537 M N 0.494 120.088 119.600 -0.010 0.000 2.143 537 M HA -0.180 4.300 4.480 -0.001 0.000 0.258 537 M C 2.016 178.302 176.300 -0.024 0.000 1.071 537 M CA 1.263 56.551 55.300 -0.020 0.000 1.088 537 M CB -0.226 32.363 32.600 -0.018 0.000 1.360 537 M HN -0.055 nan 8.290 nan 0.000 0.404 538 V N 0.986 120.892 119.914 -0.014 0.000 2.239 538 V HA -0.258 3.861 4.120 -0.001 0.000 0.242 538 V C 2.224 178.317 176.094 -0.001 0.000 1.038 538 V CA 2.194 64.487 62.300 -0.011 0.000 1.002 538 V CB -0.894 30.927 31.823 -0.003 0.000 0.641 538 V HN 0.525 nan 8.190 nan 0.000 0.449 539 K N 0.896 121.302 120.400 0.010 0.000 2.211 539 K HA -0.248 4.071 4.320 -0.001 0.000 0.204 539 K C 2.202 178.816 176.600 0.024 0.000 1.047 539 K CA 1.891 58.194 56.287 0.026 0.000 0.935 539 K CB -0.306 32.207 32.500 0.023 0.000 0.728 539 K HN 0.349 nan 8.250 nan 0.000 0.452 540 R N 1.121 121.621 120.500 -0.001 0.000 2.075 540 R HA -0.015 4.324 4.340 -0.001 0.000 0.226 540 R C 2.138 178.392 176.300 -0.076 0.000 1.114 540 R CA 0.789 56.877 56.100 -0.020 0.000 0.972 540 R CB -0.053 30.233 30.300 -0.024 0.000 0.869 540 R HN 0.154 nan 8.270 nan 0.000 0.437 541 V N 0.614 120.473 119.914 -0.092 0.000 3.217 541 V HA -0.111 4.008 4.120 -0.001 0.000 0.264 541 V C 1.971 177.985 176.094 -0.133 0.000 1.135 541 V CA 1.848 64.050 62.300 -0.164 0.000 1.142 541 V CB 0.163 31.907 31.823 -0.132 0.000 0.754 541 V HN 0.470 nan 8.190 nan 0.000 0.484 542 S N -0.019 115.661 115.700 -0.034 0.000 2.357 542 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 542 S C 1.874 176.573 174.600 0.165 0.000 1.031 542 S CA 1.708 59.934 58.200 0.043 0.000 0.982 542 S CB -0.380 62.906 63.200 0.143 0.000 0.853 542 S HN 0.615 nan 8.310 nan 0.000 0.458 543 I N 1.473 122.142 120.570 0.165 0.000 2.236 543 I HA -0.290 3.879 4.170 -0.001 0.000 0.249 543 I C 2.595 178.800 176.117 0.146 0.000 1.102 543 I CA 1.638 63.070 61.300 0.220 0.000 1.365 543 I CB -0.437 37.647 38.000 0.140 0.000 1.051 543 I HN 0.405 nan 8.210 nan 0.000 0.420 544 M N -0.332 119.136 119.600 -0.219 0.000 2.065 544 M HA -0.232 4.248 4.480 -0.001 0.000 0.259 544 M C 2.626 178.882 176.300 -0.072 0.000 1.069 544 M CA 1.945 56.876 55.300 -0.615 0.000 1.110 544 M CB -0.501 31.465 32.600 -1.058 0.000 1.328 544 M HN 0.213 nan 8.290 nan 0.000 0.405 545 S N -0.365 115.299 115.700 -0.060 0.000 2.353 545 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 545 S C 1.783 176.386 174.600 0.006 0.000 1.035 545 S CA 1.499 59.693 58.200 -0.010 0.000 1.025 545 S CB -0.433 62.673 63.200 -0.157 0.000 0.902 545 S HN 0.444 nan 8.310 nan 0.000 0.440 546 Y N 1.461 121.782 120.300 0.034 0.000 2.207 546 Y HA -0.138 4.411 4.550 -0.001 0.000 0.287 546 Y C 2.685 178.554 175.900 -0.052 0.000 1.156 546 Y CA 1.093 59.184 58.100 -0.015 0.000 1.182 546 Y CB -0.545 37.914 38.460 -0.002 0.000 0.979 546 Y HN 0.393 nan 8.280 nan 0.000 0.521 547 A N -0.542 122.476 122.820 0.330 0.000 1.897 547 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 547 A C 2.079 179.898 177.584 0.391 0.000 1.181 547 A CA 1.471 53.785 52.037 0.463 0.000 0.620 547 A CB -0.834 18.674 19.000 0.847 0.000 0.821 547 A HN 0.449 nan 8.150 nan 0.000 0.443 548 L N -0.534 120.930 121.223 0.401 0.000 2.341 548 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 548 L C 2.256 179.198 176.870 0.121 0.000 1.115 548 L CA 1.504 56.520 54.840 0.294 0.000 0.820 548 L CB -0.351 41.892 42.059 0.307 0.000 0.944 548 L HN 0.449 nan 8.230 nan 0.000 0.452 549 Q N -0.512 119.313 119.800 0.041 0.000 2.123 549 Q HA -0.080 4.259 4.340 -0.001 0.000 0.199 549 Q C 2.279 178.191 176.000 -0.147 0.000 0.966 549 Q CA 1.366 57.141 55.803 -0.047 0.000 0.845 549 Q CB -0.276 28.405 28.738 -0.095 0.000 0.907 549 Q HN 0.672 nan 8.270 nan 0.000 0.439 550 A N 0.985 123.579 122.820 -0.377 0.000 1.898 550 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 550 A C 1.996 179.218 177.584 -0.603 0.000 1.181 550 A CA 1.379 52.755 52.037 -1.102 0.000 0.620 550 A CB -0.288 17.020 19.000 -2.821 0.000 0.819 550 A HN 0.151 nan 8.150 nan 0.000 0.442 551 E N -0.390 119.869 120.200 0.098 0.000 2.047 551 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 551 E C 2.060 178.861 176.600 0.335 0.000 0.987 551 E CA 1.149 57.840 56.400 0.484 0.000 0.799 551 E CB -0.348 29.614 29.700 0.437 0.000 0.752 551 E HN 0.417 nan 8.360 nan 0.000 0.449 552 M N 0.292 119.992 119.600 0.166 0.000 2.065 552 M HA -0.153 4.327 4.480 -0.001 0.000 0.259 552 M C 2.069 178.428 176.300 0.099 0.000 1.069 552 M CA 1.456 56.782 55.300 0.044 0.000 1.110 552 M CB -1.532 31.035 32.600 -0.055 0.000 1.328 552 M HN 0.101 nan 8.290 nan 0.000 0.405 553 N N -0.636 118.144 118.700 0.134 0.000 2.258 553 N HA -0.226 4.514 4.740 -0.001 0.000 0.187 553 N C 1.626 177.292 175.510 0.260 0.000 1.012 553 N CA 1.338 54.502 53.050 0.190 0.000 0.870 553 N CB -0.120 38.428 38.487 0.101 0.000 0.977 553 N HN 0.439 nan 8.380 nan 0.000 0.434 554 H N -1.506 117.695 119.070 0.218 0.000 2.448 554 H HA 0.044 4.599 4.556 -0.001 0.000 0.292 554 H C 1.658 177.119 175.328 0.223 0.000 1.035 554 H CA 0.991 57.201 56.048 0.271 0.000 1.349 554 H CB -0.263 29.671 29.762 0.287 0.000 1.425 554 H HN 0.228 nan 8.280 nan 0.000 0.539 555 F N 0.812 120.798 119.950 0.060 0.000 2.014 555 F HA -0.197 4.330 4.527 -0.001 0.000 0.295 555 F C 2.380 178.203 175.800 0.038 0.000 1.145 555 F CA 1.977 59.973 58.000 -0.008 0.000 1.178 555 F CB -0.701 38.272 39.000 -0.045 0.000 0.972 555 F HN 0.241 nan 8.300 nan 0.000 0.476 556 H N -0.523 118.640 119.070 0.155 0.000 2.357 556 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 556 H C 2.628 177.941 175.328 -0.025 0.000 1.108 556 H CA 1.601 57.647 56.048 -0.003 0.000 1.273 556 H CB -1.144 28.622 29.762 0.006 0.000 1.367 556 H HN 0.356 nan 8.280 nan 0.000 0.498 557 S N 0.438 116.218 115.700 0.133 0.000 2.359 557 S HA -0.177 4.293 4.470 -0.001 0.000 0.222 557 S C 1.999 176.607 174.600 0.013 0.000 1.038 557 S CA 1.570 59.805 58.200 0.058 0.000 1.051 557 S CB -0.080 63.121 63.200 0.002 0.000 0.944 557 S HN 0.484 nan 8.310 nan 0.000 0.433 558 N N 0.777 119.427 118.700 -0.084 0.000 2.270 558 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 558 N C 2.024 177.581 175.510 0.078 0.000 1.016 558 N CA 0.834 53.854 53.050 -0.049 0.000 0.870 558 N CB -0.379 37.997 38.487 -0.185 0.000 0.979 558 N HN 0.528 nan 8.380 nan 0.000 0.431 559 R N 1.584 122.076 120.500 -0.014 0.000 2.080 559 R HA -0.049 4.290 4.340 -0.001 0.000 0.236 559 R C 2.200 178.552 176.300 0.085 0.000 1.137 559 R CA 1.161 57.245 56.100 -0.027 0.000 0.943 559 R CB -0.352 29.839 30.300 -0.181 0.000 0.846 559 R HN 0.094 nan 8.270 nan 0.000 0.431 560 I N 0.078 120.703 120.570 0.091 0.000 2.335 560 I HA -0.306 3.863 4.170 -0.001 0.000 0.251 560 I C 2.220 178.396 176.117 0.098 0.000 1.129 560 I CA 1.451 62.807 61.300 0.094 0.000 1.402 560 I CB -0.345 37.701 38.000 0.076 0.000 1.069 560 I HN 0.339 nan 8.210 nan 0.000 0.424 561 Y N 1.553 121.858 120.300 0.008 0.000 2.206 561 Y HA -0.229 4.320 4.550 -0.001 0.000 0.292 561 Y C 2.309 178.202 175.900 -0.011 0.000 1.123 561 Y CA 1.524 59.623 58.100 -0.001 0.000 1.142 561 Y CB -0.097 38.355 38.460 -0.013 0.000 1.006 561 Y HN 0.126 nan 8.280 nan 0.000 0.518 562 D N -0.328 120.227 120.400 0.257 0.000 2.092 562 D HA -0.252 4.388 4.640 -0.001 0.000 0.193 562 D C 1.970 178.169 176.300 -0.168 0.000 0.994 562 D CA 2.045 56.094 54.000 0.082 0.000 0.828 562 D CB -0.682 40.154 40.800 0.060 0.000 0.963 562 D HN 0.451 nan 8.370 nan 0.000 0.450 563 Y N 1.193 121.452 120.300 -0.068 0.000 2.293 563 Y HA -0.102 4.448 4.550 -0.001 0.000 0.291 563 Y C 2.208 178.060 175.900 -0.080 0.000 1.137 563 Y CA 0.703 58.746 58.100 -0.094 0.000 1.202 563 Y CB -0.104 38.275 38.460 -0.135 0.000 0.990 563 Y HN -0.047 nan 8.280 nan 0.000 0.537 564 N N -0.760 117.947 118.700 0.011 0.000 2.453 564 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 564 N C 1.552 176.988 175.510 -0.124 0.000 1.041 564 N CA 1.358 54.372 53.050 -0.061 0.000 0.900 564 N CB -0.158 38.261 38.487 -0.115 0.000 0.961 564 N HN 0.278 nan 8.380 nan 0.000 0.443 565 S N -0.494 115.104 115.700 -0.170 0.000 2.460 565 S HA 0.044 4.513 4.470 -0.001 0.000 0.226 565 S C 2.014 176.575 174.600 -0.066 0.000 1.057 565 S CA -0.015 58.086 58.200 -0.165 0.000 0.948 565 S CB -0.216 62.855 63.200 -0.215 0.000 0.822 565 S HN 0.124 nan 8.310 nan 0.000 0.512 566 V N 2.952 122.844 119.914 -0.038 0.000 2.323 566 V HA -0.053 4.067 4.120 -0.001 0.000 0.244 566 V C 1.884 178.031 176.094 0.088 0.000 1.041 566 V CA 1.415 63.728 62.300 0.021 0.000 1.025 566 V CB -0.540 31.287 31.823 0.006 0.000 0.656 566 V HN 0.481 nan 8.190 nan 0.000 0.451 567 I N -0.088 120.536 120.570 0.091 0.000 2.163 567 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 567 I C 2.778 178.966 176.117 0.120 0.000 1.085 567 I CA 2.014 63.397 61.300 0.140 0.000 1.347 567 I CB -0.563 37.505 38.000 0.115 0.000 1.044 567 I HN 0.261 nan 8.210 nan 0.000 0.408 568 R N 0.259 120.788 120.500 0.047 0.000 2.139 568 R HA -0.213 4.126 4.340 -0.001 0.000 0.243 568 R C 2.236 178.548 176.300 0.020 0.000 1.145 568 R CA 1.366 57.476 56.100 0.015 0.000 0.976 568 R CB -0.428 29.854 30.300 -0.031 0.000 0.866 568 R HN 0.307 nan 8.270 nan 0.000 0.449 569 L N -0.625 120.618 121.223 0.033 0.000 2.095 569 L HA -0.107 4.233 4.340 -0.001 0.000 0.204 569 L C 2.124 179.047 176.870 0.088 0.000 1.080 569 L CA 1.466 56.319 54.840 0.022 0.000 0.759 569 L CB -0.616 41.426 42.059 -0.029 0.000 0.914 569 L HN 0.043 nan 8.230 nan 0.000 0.439 570 Y N 0.143 120.464 120.300 0.035 0.000 2.128 570 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 570 Y C 2.146 178.063 175.900 0.028 0.000 1.154 570 Y CA 2.172 60.303 58.100 0.051 0.000 1.149 570 Y CB -0.498 37.997 38.460 0.058 0.000 0.976 570 Y HN 0.197 nan 8.280 nan 0.000 0.505 571 L N 0.112 121.307 121.223 -0.047 0.000 1.970 571 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 571 L C 2.587 179.389 176.870 -0.113 0.000 1.071 571 L CA 2.079 56.847 54.840 -0.120 0.000 0.751 571 L CB -0.904 41.156 42.059 0.001 0.000 0.889 571 L HN 0.267 nan 8.230 nan 0.000 0.432 572 E N -0.347 119.820 120.200 -0.053 0.000 2.108 572 E HA -0.309 4.041 4.350 -0.001 0.000 0.203 572 E C 2.287 178.852 176.600 -0.059 0.000 1.022 572 E CA 1.593 57.967 56.400 -0.042 0.000 0.823 572 E CB 0.053 29.736 29.700 -0.028 0.000 0.744 572 E HN 0.405 nan 8.360 nan 0.000 0.456 573 Q N -0.210 119.541 119.800 -0.081 0.000 2.079 573 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 573 Q C 2.223 178.135 176.000 -0.145 0.000 0.974 573 Q CA 1.053 56.803 55.803 -0.088 0.000 0.840 573 Q CB -0.173 28.530 28.738 -0.058 0.000 0.898 573 Q HN 0.393 nan 8.270 nan 0.000 0.430 574 Q N 0.021 119.664 119.800 -0.262 0.000 2.002 574 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 574 Q C 2.359 178.275 176.000 -0.140 0.000 0.988 574 Q CA 1.221 56.848 55.803 -0.294 0.000 0.843 574 Q CB -0.756 27.752 28.738 -0.382 0.000 0.908 574 Q HN 0.210 nan 8.270 nan 0.000 0.420 575 V N 1.682 121.564 119.914 -0.055 0.000 2.222 575 V HA -0.362 3.757 4.120 -0.001 0.000 0.252 575 V C 2.463 178.566 176.094 0.016 0.000 1.060 575 V CA 2.469 64.782 62.300 0.023 0.000 1.027 575 V CB -0.876 30.953 31.823 0.010 0.000 0.644 575 V HN 0.472 nan 8.190 nan 0.000 0.448 576 Q N -1.461 118.338 119.800 -0.002 0.000 2.197 576 Q HA -0.261 4.078 4.340 -0.001 0.000 0.207 576 Q C 2.080 178.097 176.000 0.027 0.000 0.984 576 Q CA 2.156 57.964 55.803 0.009 0.000 0.869 576 Q CB -0.337 28.404 28.738 0.006 0.000 0.906 576 Q HN 0.700 nan 8.270 nan 0.000 0.426 577 F N 0.212 120.044 119.950 -0.195 0.000 2.051 577 F HA -0.256 4.271 4.527 -0.001 0.000 0.296 577 F C 1.747 177.433 175.800 -0.190 0.000 1.122 577 F CA 1.566 59.406 58.000 -0.266 0.000 1.201 577 F CB -0.843 37.875 39.000 -0.470 0.000 0.978 577 F HN 0.049 nan 8.300 nan 0.000 0.472 578 Y N 0.017 120.164 120.300 -0.255 0.000 2.224 578 Y HA -0.251 4.298 4.550 -0.001 0.000 0.289 578 Y C 2.564 178.322 175.900 -0.237 0.000 1.146 578 Y CA 1.047 58.936 58.100 -0.352 0.000 1.182 578 Y CB -0.479 37.881 38.460 -0.167 0.000 0.983 578 Y HN 0.148 nan 8.280 nan 0.000 0.524 579 E N 0.120 120.329 120.200 0.014 0.000 2.085 579 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 579 E C 2.077 178.644 176.600 -0.056 0.000 0.994 579 E CA 2.103 58.494 56.400 -0.014 0.000 0.801 579 E CB -0.288 29.411 29.700 -0.001 0.000 0.743 579 E HN 0.274 nan 8.360 nan 0.000 0.453 580 T N 0.485 114.991 114.554 -0.079 0.000 2.737 580 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 580 T C 1.923 176.542 174.700 -0.136 0.000 1.038 580 T CA 1.343 63.392 62.100 -0.085 0.000 1.144 580 T CB -0.263 68.575 68.868 -0.049 0.000 0.866 580 T HN 0.141 nan 8.240 nan 0.000 0.434 581 I N 1.442 121.871 120.570 -0.235 0.000 2.163 581 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 581 I C 2.985 178.989 176.117 -0.187 0.000 1.085 581 I CA 1.254 62.393 61.300 -0.268 0.000 1.347 581 I CB -0.611 37.154 38.000 -0.393 0.000 1.044 581 I HN 0.208 nan 8.210 nan 0.000 0.408 582 A N 0.563 123.299 122.820 -0.140 0.000 1.892 582 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 582 A C 2.201 179.736 177.584 -0.082 0.000 1.188 582 A CA 2.363 54.342 52.037 -0.097 0.000 0.631 582 A CB -0.706 18.254 19.000 -0.066 0.000 0.822 582 A HN 0.447 nan 8.150 nan 0.000 0.447 583 E N 0.208 120.364 120.200 -0.073 0.000 2.153 583 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 583 E C 1.923 178.485 176.600 -0.064 0.000 0.988 583 E CA 1.775 58.142 56.400 -0.055 0.000 0.811 583 E CB -0.206 29.467 29.700 -0.045 0.000 0.746 583 E HN 0.648 nan 8.360 nan 0.000 0.466 584 K N -0.253 120.090 120.400 -0.094 0.000 2.057 584 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 584 K C 2.255 178.789 176.600 -0.109 0.000 1.050 584 K CA 1.184 57.408 56.287 -0.105 0.000 0.935 584 K CB -0.166 32.248 32.500 -0.144 0.000 0.715 584 K HN 0.204 nan 8.250 nan 0.000 0.439 585 L N 0.646 121.790 121.223 -0.131 0.000 1.988 585 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 585 L C 2.692 179.544 176.870 -0.030 0.000 1.071 585 L CA 1.148 55.924 54.840 -0.107 0.000 0.744 585 L CB -0.454 41.538 42.059 -0.113 0.000 0.893 585 L HN 0.168 nan 8.230 nan 0.000 0.433 586 R N -0.062 120.421 120.500 -0.029 0.000 2.244 586 R HA -0.285 4.054 4.340 -0.001 0.000 0.252 586 R C 2.149 178.457 176.300 0.015 0.000 1.177 586 R CA 1.815 57.913 56.100 -0.003 0.000 1.004 586 R CB -0.061 30.230 30.300 -0.014 0.000 0.873 586 R HN 0.369 nan 8.270 nan 0.000 0.469 587 Q N -0.564 119.238 119.800 0.003 0.000 2.061 587 Q HA 0.074 4.414 4.340 -0.001 0.000 0.195 587 Q C 2.010 178.034 176.000 0.040 0.000 0.967 587 Q CA 1.658 57.467 55.803 0.011 0.000 0.829 587 Q CB -0.036 28.696 28.738 -0.009 0.000 0.900 587 Q HN 0.452 nan 8.270 nan 0.000 0.450 588 A N 0.206 123.060 122.820 0.056 0.000 2.019 588 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 588 A C 1.903 179.647 177.584 0.266 0.000 1.164 588 A CA 1.123 53.234 52.037 0.124 0.000 0.644 588 A CB -0.647 18.440 19.000 0.146 0.000 0.805 588 A HN 0.429 nan 8.150 nan 0.000 0.449 589 L N 0.278 121.630 121.223 0.216 0.000 1.976 589 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 589 L C 1.868 178.900 176.870 0.270 0.000 1.071 589 L CA 2.513 57.510 54.840 0.261 0.000 0.746 589 L CB -0.893 41.232 42.059 0.110 0.000 0.890 589 L HN 0.219 nan 8.230 nan 0.000 0.432 590 S N -0.305 115.476 115.700 0.136 0.000 3.077 590 S HA -0.056 4.414 4.470 -0.001 0.000 0.244 590 S C 1.481 176.116 174.600 0.057 0.000 1.013 590 S CA 0.530 58.783 58.200 0.088 0.000 1.121 590 S CB -0.684 62.543 63.200 0.046 0.000 0.847 590 S HN 0.398 nan 8.310 nan 0.000 0.514 591 R N -0.085 120.451 120.500 0.060 0.000 2.469 591 R HA 0.320 4.660 4.340 -0.001 0.000 0.250 591 R C -0.827 175.344 176.300 -0.215 0.000 0.909 591 R CA 0.083 56.114 56.100 -0.114 0.000 1.050 591 R CB 0.310 30.470 30.300 -0.233 0.000 1.256 591 R HN 0.217 nan 8.270 nan 0.000 0.550 592 F N 3.474 123.440 119.950 0.028 0.000 2.385 592 F HA 0.446 4.973 4.527 0.000 0.000 0.360 592 F C -1.634 174.180 175.800 0.025 0.000 1.122 592 F CA -2.685 55.335 58.000 0.032 0.000 1.090 592 F CB 0.983 40.005 39.000 0.037 0.000 1.150 592 F HN -0.042 nan 8.300 nan 0.000 0.472 593 P HA -0.004 nan 4.420 nan 0.000 0.268 593 P C 0.379 177.745 177.300 0.110 0.000 1.205 593 P CA -0.208 62.954 63.100 0.104 0.000 0.771 593 P CB 1.091 32.832 31.700 0.069 0.000 0.858 594 V N 3.441 123.401 119.914 0.076 0.000 3.039 594 V HA -0.192 3.928 4.120 -0.001 0.000 0.271 594 V C 1.016 177.139 176.094 0.049 0.000 1.235 594 V CA 1.274 63.606 62.300 0.053 0.000 1.290 594 V CB -2.590 29.255 31.823 0.038 0.000 1.068 594 V HN 0.668 nan 8.190 nan 0.000 0.492 595 M N 0.000 119.638 119.600 0.063 0.000 2.572 595 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 595 M CA 0.000 55.334 55.300 0.057 0.000 0.988 595 M CB 0.000 32.623 32.600 0.038 0.000 1.302 595 M HN 0.000 nan 8.290 nan 0.000 0.411