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 3hb0_1_A DATA FIRST_RESID 265 DATA SEQUENCE SHMERVFVWD LDETIIIFHS LLTGTFASRY GKDTTTSVRI GLMMEEMIFN DATA SEQUENCE LADTHLFFND LEDCDQIHVD DVSSDDNGQD LSTYNFSADG FHXXXXXXXX DATA SEQUENCE XXXXXXXGGV DWMRKLAFRY RRVKEMYNTY KNNVGGLIGT PKRETWLQLR DATA SEQUENCE AELEALTDLW LTHSLKALNL INSRPNCVNV LVTTTQLIPA LAKVLLYGLG DATA SEQUENCE SVFPIENIYS ATKTGKESCF ERIMQRFGRK AVYVVIGDGV EEEQGAKKHN DATA SEQUENCE MPFWRISCHA DLEALRHALE LEYL 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 265 S HA 0.000 nan 4.470 nan 0.000 0.327 265 S C 0.000 174.503 174.600 -0.162 0.000 1.055 265 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 265 S CB 0.000 63.106 63.200 -0.156 0.000 0.593 266 H N 1.629 120.710 119.070 0.020 0.000 2.487 266 H HA 0.358 4.915 4.556 0.002 0.000 0.333 266 H C 0.269 175.604 175.328 0.012 0.000 1.114 266 H CA -0.006 56.054 56.048 0.019 0.000 1.310 266 H CB 1.302 31.077 29.762 0.022 0.000 1.462 266 H HN 0.458 nan 8.280 nan 0.000 0.516 267 M N 2.465 122.153 119.600 0.147 0.000 2.233 267 M HA 0.150 4.631 4.480 0.002 0.000 0.350 267 M C -0.642 175.681 176.300 0.038 0.000 1.176 267 M CA 0.274 55.612 55.300 0.064 0.000 1.150 267 M CB 0.432 33.057 32.600 0.042 0.000 1.530 267 M HN 0.577 nan 8.290 nan 0.000 0.459 268 E N 4.130 124.323 120.200 -0.012 0.000 2.266 268 E HA 0.492 4.843 4.350 0.002 0.000 0.268 268 E C -1.386 175.111 176.600 -0.171 0.000 0.879 268 E CA -0.850 55.514 56.400 -0.059 0.000 0.762 268 E CB 2.220 31.902 29.700 -0.031 0.000 1.199 268 E HN 0.647 nan 8.360 nan 0.000 0.422 269 R N 1.071 121.438 120.500 -0.221 0.000 2.637 269 R HA 0.576 4.917 4.340 0.002 0.000 0.291 269 R C -1.023 174.954 176.300 -0.538 0.000 0.963 269 R CA -0.927 54.911 56.100 -0.437 0.000 0.901 269 R CB 1.987 31.981 30.300 -0.510 0.000 1.160 269 R HN 0.194 nan 8.270 nan 0.000 0.457 270 V N 3.979 123.427 119.914 -0.777 0.000 2.376 270 V HA 0.341 4.462 4.120 0.002 0.000 0.287 270 V C -0.900 174.831 176.094 -0.606 0.000 1.015 270 V CA -0.665 61.214 62.300 -0.701 0.000 0.834 270 V CB 0.940 32.166 31.823 -0.996 0.000 1.001 270 V HN 0.551 nan 8.190 nan 0.000 0.428 271 F N 3.995 123.810 119.950 -0.224 0.000 2.404 271 F HA 0.405 4.933 4.527 0.002 0.000 0.358 271 F C 0.443 176.185 175.800 -0.096 0.000 1.120 271 F CA -0.559 57.309 58.000 -0.220 0.000 1.144 271 F CB 1.378 40.259 39.000 -0.198 0.000 1.133 271 F HN 0.204 nan 8.300 nan 0.000 0.495 272 V N 4.008 123.891 119.914 -0.052 0.000 2.270 272 V HA 0.114 4.235 4.120 0.002 0.000 0.263 272 V C -0.440 175.710 176.094 0.094 0.000 1.066 272 V CA -1.053 61.271 62.300 0.039 0.000 0.857 272 V CB -0.870 30.851 31.823 -0.170 0.000 1.099 272 V HN 0.609 nan 8.190 nan 0.000 0.476 273 W N 2.145 123.563 121.300 0.196 0.000 2.184 273 W HA 0.454 5.115 4.660 0.001 0.000 0.338 273 W C 0.520 177.145 176.519 0.177 0.000 1.257 273 W CA -0.042 57.420 57.345 0.195 0.000 1.243 273 W CB 0.498 30.123 29.460 0.275 0.000 1.122 273 W HN 0.503 nan 8.180 nan 0.000 0.585 274 D N 0.602 121.282 120.400 0.467 0.000 2.326 274 D HA 0.275 4.916 4.640 0.002 0.000 0.251 274 D C 0.080 176.557 176.300 0.295 0.000 1.023 274 D CA -0.494 53.709 54.000 0.338 0.000 0.966 274 D CB 1.602 42.594 40.800 0.321 0.000 1.156 274 D HN 0.220 nan 8.370 nan 0.000 0.494 275 L N 0.749 122.076 121.223 0.174 0.000 2.546 275 L HA 0.368 4.709 4.340 0.002 0.000 0.182 275 L C -0.294 176.617 176.870 0.068 0.000 1.167 275 L CA 0.669 55.554 54.840 0.074 0.000 0.845 275 L CB -0.306 41.738 42.059 -0.025 0.000 1.134 275 L HN 0.404 nan 8.230 nan 0.000 0.500 276 D N 1.871 122.320 120.400 0.083 0.000 2.401 276 D HA 0.073 4.714 4.640 0.002 0.000 0.254 276 D C 0.070 176.438 176.300 0.114 0.000 1.192 276 D CA 0.402 54.454 54.000 0.085 0.000 0.885 276 D CB 1.076 42.005 40.800 0.216 0.000 1.147 276 D HN 0.239 nan 8.370 nan 0.000 0.478 277 E N 0.273 120.490 120.200 0.027 0.000 3.170 277 E HA -0.193 4.158 4.350 0.002 0.000 0.284 277 E C 0.429 177.147 176.600 0.197 0.000 0.967 277 E CA 1.308 57.711 56.400 0.004 0.000 0.919 277 E CB -1.404 28.332 29.700 0.059 0.000 1.469 277 E HN 0.519 nan 8.360 nan 0.000 0.444 278 T N -1.984 112.746 114.554 0.293 0.000 3.361 278 T HA 0.366 4.717 4.350 0.002 0.000 0.241 278 T C 1.647 176.687 174.700 0.566 0.000 0.998 278 T CA 0.460 62.839 62.100 0.465 0.000 1.215 278 T CB 0.131 69.245 68.868 0.410 0.000 1.196 278 T HN 0.074 nan 8.240 nan 0.000 0.376 279 I N 1.470 122.258 120.570 0.363 0.000 2.731 279 I HA 0.306 4.477 4.170 0.002 0.000 0.260 279 I C 0.637 176.896 176.117 0.237 0.000 1.138 279 I CA 0.562 61.999 61.300 0.229 0.000 1.461 279 I CB 0.323 38.336 38.000 0.022 0.000 1.128 279 I HN 0.304 nan 8.210 nan 0.000 0.438 280 I N -2.124 118.477 120.570 0.053 0.000 3.002 280 I HA 0.473 4.644 4.170 0.002 0.000 0.310 280 I C -0.999 174.940 176.117 -0.295 0.000 1.087 280 I CA -0.867 60.335 61.300 -0.164 0.000 1.017 280 I CB 2.666 40.260 38.000 -0.677 0.000 1.226 280 I HN -0.292 nan 8.210 nan 0.000 0.443 281 I N 3.915 124.273 120.570 -0.352 0.000 2.382 281 I HA 0.363 4.534 4.170 0.002 0.000 0.286 281 I C -0.653 175.391 176.117 -0.121 0.000 1.002 281 I CA -0.014 61.026 61.300 -0.434 0.000 1.135 281 I CB 1.263 38.793 38.000 -0.784 0.000 1.288 281 I HN 0.894 nan 8.210 nan 0.000 0.448 282 F N 5.694 125.491 119.950 -0.255 0.000 1.806 282 F HA 0.164 4.692 4.527 0.002 0.000 0.245 282 F C 1.799 177.549 175.800 -0.083 0.000 1.158 282 F CA 0.676 58.582 58.000 -0.158 0.000 1.289 282 F CB 0.065 38.911 39.000 -0.257 0.000 1.718 282 F HN 0.489 nan 8.300 nan 0.000 0.480 283 H N 0.289 119.102 119.070 -0.427 0.000 2.387 283 H HA -0.072 4.485 4.556 0.002 0.000 0.299 283 H C 2.163 177.338 175.328 -0.254 0.000 1.090 283 H CA 1.718 57.487 56.048 -0.464 0.000 1.332 283 H CB 0.020 29.672 29.762 -0.184 0.000 1.386 283 H HN 0.345 nan 8.280 nan 0.000 0.516 284 S N 0.401 116.086 115.700 -0.024 0.000 2.555 284 S HA -0.044 4.427 4.470 0.002 0.000 0.230 284 S C 1.818 176.437 174.600 0.031 0.000 0.978 284 S CA 0.447 58.662 58.200 0.025 0.000 0.934 284 S CB -0.253 62.995 63.200 0.080 0.000 0.766 284 S HN 0.338 nan 8.310 nan 0.000 0.533 285 L N 0.128 121.317 121.223 -0.057 0.000 2.209 285 L HA 0.161 4.502 4.340 0.002 0.000 0.207 285 L C 2.296 179.154 176.870 -0.021 0.000 1.094 285 L CA 0.720 55.547 54.840 -0.023 0.000 0.790 285 L CB -0.414 41.616 42.059 -0.049 0.000 0.932 285 L HN 0.330 nan 8.230 nan 0.000 0.447 286 L N -0.558 120.615 121.223 -0.083 0.000 2.179 286 L HA -0.095 4.246 4.340 0.002 0.000 0.208 286 L C 2.614 179.471 176.870 -0.022 0.000 1.096 286 L CA 1.516 56.320 54.840 -0.060 0.000 0.779 286 L CB -0.761 41.234 42.059 -0.108 0.000 0.922 286 L HN 0.372 nan 8.230 nan 0.000 0.443 287 T N -3.762 110.784 114.554 -0.014 0.000 3.081 287 T HA 0.164 4.515 4.350 0.002 0.000 0.255 287 T C 1.569 176.284 174.700 0.024 0.000 1.113 287 T CA 0.543 62.644 62.100 0.002 0.000 1.082 287 T CB 0.344 69.213 68.868 0.001 0.000 0.939 287 T HN 0.454 nan 8.240 nan 0.000 0.506 288 G N 1.242 110.068 108.800 0.045 0.000 2.184 288 G HA2 -0.367 3.595 3.960 0.002 0.000 0.264 288 G HA3 -0.367 3.595 3.960 0.002 0.000 0.264 288 G C 1.102 176.046 174.900 0.073 0.000 0.975 288 G CA 1.217 46.356 45.100 0.064 0.000 0.642 288 G HN 0.975 nan 8.290 nan 0.000 0.536 289 T N -2.663 111.937 114.554 0.076 0.000 2.904 289 T HA 0.095 4.446 4.350 0.002 0.000 0.267 289 T C 1.962 176.714 174.700 0.086 0.000 1.059 289 T CA 1.609 63.744 62.100 0.059 0.000 1.137 289 T CB -0.200 68.699 68.868 0.052 0.000 0.879 289 T HN 0.609 nan 8.240 nan 0.000 0.467 290 F N 2.478 122.458 119.950 0.050 0.000 2.113 290 F HA 0.238 4.766 4.527 0.002 0.000 0.297 290 F C 2.719 178.631 175.800 0.187 0.000 1.103 290 F CA 1.022 59.109 58.000 0.145 0.000 1.248 290 F CB -0.750 38.311 39.000 0.101 0.000 0.999 290 F HN 0.252 nan 8.300 nan 0.000 0.475 291 A N -0.990 122.016 122.820 0.309 0.000 1.940 291 A HA -0.227 4.094 4.320 0.002 0.000 0.219 291 A C 2.324 179.945 177.584 0.062 0.000 1.176 291 A CA 2.026 54.188 52.037 0.209 0.000 0.631 291 A CB -1.390 17.716 19.000 0.176 0.000 0.814 291 A HN 0.467 nan 8.150 nan 0.000 0.446 292 S N -0.992 114.719 115.700 0.019 0.000 2.371 292 S HA -0.154 4.317 4.470 0.002 0.000 0.224 292 S C 2.214 176.737 174.600 -0.129 0.000 1.029 292 S CA 1.349 59.528 58.200 -0.035 0.000 0.978 292 S CB -0.343 62.842 63.200 -0.024 0.000 0.833 292 S HN 0.618 nan 8.310 nan 0.000 0.466 293 R N -0.958 119.391 120.500 -0.251 0.000 2.075 293 R HA -0.023 4.318 4.340 0.002 0.000 0.232 293 R C 0.809 176.715 176.300 -0.656 0.000 1.126 293 R CA 1.527 57.319 56.100 -0.513 0.000 0.963 293 R CB -0.188 29.644 30.300 -0.780 0.000 0.858 293 R HN 0.563 nan 8.270 nan 0.000 0.435 294 Y N -0.687 119.460 120.300 -0.255 0.000 2.607 294 Y HA 0.328 4.878 4.550 0.001 0.000 0.266 294 Y C 0.815 176.667 175.900 -0.080 0.000 1.178 294 Y CA 0.064 58.050 58.100 -0.190 0.000 1.226 294 Y CB 0.998 39.269 38.460 -0.316 0.000 1.144 294 Y HN 0.275 nan 8.280 nan 0.000 0.528 295 G N 1.108 109.922 108.800 0.023 0.000 2.314 295 G HA2 -0.249 3.712 3.960 0.002 0.000 0.292 295 G HA3 -0.249 3.712 3.960 0.002 0.000 0.292 295 G C -0.127 174.823 174.900 0.083 0.000 1.059 295 G CA -0.133 44.994 45.100 0.045 0.000 0.982 295 G HN 0.062 nan 8.290 nan 0.000 0.505 296 K N -0.198 120.269 120.400 0.111 0.000 2.211 296 K HA 0.496 4.817 4.320 0.002 0.000 0.237 296 K C 0.034 176.696 176.600 0.103 0.000 1.002 296 K CA -1.382 54.986 56.287 0.134 0.000 0.885 296 K CB 0.850 33.482 32.500 0.219 0.000 1.136 296 K HN 0.257 nan 8.250 nan 0.000 0.448 297 D N 0.329 120.784 120.400 0.092 0.000 2.417 297 D HA -0.022 4.619 4.640 0.002 0.000 0.250 297 D C 1.002 177.347 176.300 0.076 0.000 1.166 297 D CA 0.316 54.358 54.000 0.070 0.000 0.881 297 D CB 0.851 41.686 40.800 0.058 0.000 1.164 297 D HN 0.539 nan 8.370 nan 0.000 0.467 298 T N -0.136 114.455 114.554 0.063 0.000 2.821 298 T HA -0.163 4.188 4.350 0.002 0.000 0.267 298 T C 1.781 176.513 174.700 0.052 0.000 1.046 298 T CA 1.297 63.434 62.100 0.061 0.000 1.139 298 T CB -0.418 68.477 68.868 0.046 0.000 0.871 298 T HN 0.362 nan 8.240 nan 0.000 0.454 299 T N 1.801 116.382 114.554 0.044 0.000 2.867 299 T HA -0.047 4.304 4.350 0.002 0.000 0.268 299 T C 2.137 176.862 174.700 0.041 0.000 1.057 299 T CA 1.709 63.832 62.100 0.038 0.000 1.136 299 T CB -0.710 68.177 68.868 0.031 0.000 0.874 299 T HN 0.513 nan 8.240 nan 0.000 0.466 300 T N 1.172 115.754 114.554 0.048 0.000 2.857 300 T HA -0.045 4.306 4.350 0.002 0.000 0.266 300 T C 2.300 177.033 174.700 0.055 0.000 1.048 300 T CA 1.167 63.296 62.100 0.048 0.000 1.139 300 T CB -0.366 68.533 68.868 0.051 0.000 0.874 300 T HN 0.343 nan 8.240 nan 0.000 0.455 301 S N 0.737 116.478 115.700 0.069 0.000 2.359 301 S HA -0.134 4.337 4.470 0.002 0.000 0.223 301 S C 2.143 176.775 174.600 0.053 0.000 1.039 301 S CA 1.420 59.666 58.200 0.076 0.000 1.042 301 S CB -0.527 62.736 63.200 0.105 0.000 0.915 301 S HN 0.294 nan 8.310 nan 0.000 0.439 302 V N 2.005 121.947 119.914 0.046 0.000 2.427 302 V HA -0.077 4.044 4.120 0.002 0.000 0.248 302 V C 2.669 178.789 176.094 0.043 0.000 1.051 302 V CA 1.973 64.295 62.300 0.036 0.000 1.048 302 V CB -0.763 31.078 31.823 0.031 0.000 0.666 302 V HN 0.437 nan 8.190 nan 0.000 0.456 303 R N -0.007 120.519 120.500 0.044 0.000 2.070 303 R HA -0.126 4.215 4.340 0.002 0.000 0.233 303 R C 2.328 178.662 176.300 0.057 0.000 1.137 303 R CA 1.913 58.041 56.100 0.045 0.000 0.945 303 R CB -0.317 30.006 30.300 0.038 0.000 0.845 303 R HN 0.433 nan 8.270 nan 0.000 0.430 304 I N -0.029 120.574 120.570 0.055 0.000 2.226 304 I HA -0.206 3.966 4.170 0.002 0.000 0.245 304 I C 2.472 178.653 176.117 0.107 0.000 1.100 304 I CA 1.488 62.825 61.300 0.062 0.000 1.374 304 I CB -0.656 37.371 38.000 0.045 0.000 1.057 304 I HN 0.424 nan 8.210 nan 0.000 0.413 305 G N 0.985 109.845 108.800 0.100 0.000 2.440 305 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 305 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 305 G C 1.708 176.731 174.900 0.206 0.000 1.154 305 G CA 0.554 45.735 45.100 0.134 0.000 0.767 305 G HN 0.279 nan 8.290 nan 0.000 0.552 306 L N -0.441 120.863 121.223 0.135 0.000 2.156 306 L HA 0.046 4.388 4.340 0.002 0.000 0.208 306 L C 3.050 180.016 176.870 0.160 0.000 1.095 306 L CA 0.667 55.593 54.840 0.144 0.000 0.770 306 L CB -0.258 41.854 42.059 0.088 0.000 0.914 306 L HN 0.238 nan 8.230 nan 0.000 0.439 307 M N -1.331 118.348 119.600 0.131 0.000 2.132 307 M HA -0.239 4.242 4.480 0.002 0.000 0.263 307 M C 2.330 178.706 176.300 0.126 0.000 1.065 307 M CA 1.723 57.087 55.300 0.107 0.000 1.122 307 M CB -0.231 32.413 32.600 0.074 0.000 1.365 307 M HN 0.240 nan 8.290 nan 0.000 0.411 308 M N 0.574 120.272 119.600 0.163 0.000 2.175 308 M HA -0.174 4.307 4.480 0.002 0.000 0.264 308 M C 1.870 178.251 176.300 0.135 0.000 1.063 308 M CA 1.824 57.197 55.300 0.121 0.000 1.119 308 M CB -0.470 32.221 32.600 0.150 0.000 1.377 308 M HN 0.245 nan 8.290 nan 0.000 0.415 309 E N -0.523 119.901 120.200 0.373 0.000 2.085 309 E HA -0.297 4.054 4.350 0.002 0.000 0.194 309 E C 1.873 178.677 176.600 0.341 0.000 0.994 309 E CA 1.700 58.380 56.400 0.468 0.000 0.801 309 E CB -0.172 29.858 29.700 0.551 0.000 0.743 309 E HN 0.620 nan 8.360 nan 0.000 0.453 310 E N 0.510 120.845 120.200 0.226 0.000 2.051 310 E HA -0.192 4.159 4.350 0.002 0.000 0.192 310 E C 2.038 178.710 176.600 0.120 0.000 0.991 310 E CA 1.812 58.314 56.400 0.170 0.000 0.799 310 E CB -0.197 29.570 29.700 0.112 0.000 0.748 310 E HN 0.334 nan 8.360 nan 0.000 0.449 311 M N -0.330 119.308 119.600 0.063 0.000 2.229 311 M HA -0.088 4.393 4.480 0.002 0.000 0.264 311 M C 2.289 178.537 176.300 -0.087 0.000 1.063 311 M CA 1.131 56.423 55.300 -0.013 0.000 1.114 311 M CB -0.321 32.267 32.600 -0.020 0.000 1.387 311 M HN 0.176 nan 8.290 nan 0.000 0.420 312 I N -0.433 120.063 120.570 -0.123 0.000 2.163 312 I HA -0.272 3.899 4.170 0.002 0.000 0.240 312 I C 2.026 177.905 176.117 -0.397 0.000 1.081 312 I CA 1.601 62.708 61.300 -0.322 0.000 1.353 312 I CB -0.328 37.377 38.000 -0.492 0.000 1.054 312 I HN 0.105 nan 8.210 nan 0.000 0.407 313 F N 0.360 120.259 119.950 -0.085 0.000 2.407 313 F HA -0.127 4.401 4.527 0.002 0.000 0.299 313 F C 2.342 178.126 175.800 -0.027 0.000 1.097 313 F CA 0.928 58.890 58.000 -0.064 0.000 1.422 313 F CB -0.539 38.474 39.000 0.023 0.000 1.067 313 F HN 0.164 nan 8.300 nan 0.000 0.539 314 N N 0.907 119.662 118.700 0.092 0.000 2.216 314 N HA -0.138 4.603 4.740 0.002 0.000 0.183 314 N C 2.070 177.564 175.510 -0.028 0.000 1.017 314 N CA 0.738 53.811 53.050 0.039 0.000 0.861 314 N CB -0.103 38.398 38.487 0.023 0.000 0.986 314 N HN 0.374 nan 8.380 nan 0.000 0.428 315 L N 0.814 121.996 121.223 -0.068 0.000 2.093 315 L HA -0.076 4.266 4.340 0.002 0.000 0.208 315 L C 2.386 179.208 176.870 -0.081 0.000 1.085 315 L CA 1.273 56.079 54.840 -0.056 0.000 0.755 315 L CB -0.402 41.560 42.059 -0.162 0.000 0.904 315 L HN 0.108 nan 8.230 nan 0.000 0.435 316 A N -0.068 122.662 122.820 -0.151 0.000 1.858 316 A HA -0.251 4.070 4.320 0.002 0.000 0.216 316 A C 1.903 179.495 177.584 0.013 0.000 1.190 316 A CA 2.029 53.971 52.037 -0.158 0.000 0.617 316 A CB -0.722 18.021 19.000 -0.428 0.000 0.827 316 A HN 0.495 nan 8.150 nan 0.000 0.443 317 D N -0.707 119.748 120.400 0.090 0.000 2.097 317 D HA -0.081 4.560 4.640 0.002 0.000 0.197 317 D C 1.994 178.232 176.300 -0.103 0.000 0.984 317 D CA 1.918 55.976 54.000 0.096 0.000 0.826 317 D CB -0.661 40.215 40.800 0.127 0.000 0.973 317 D HN 0.406 nan 8.370 nan 0.000 0.460 318 T N -0.592 113.841 114.554 -0.202 0.000 2.951 318 T HA -0.070 4.281 4.350 0.002 0.000 0.268 318 T C 1.125 175.373 174.700 -0.753 0.000 1.073 318 T CA 1.104 62.930 62.100 -0.457 0.000 1.134 318 T CB 0.001 68.551 68.868 -0.530 0.000 0.884 318 T HN 0.324 nan 8.240 nan 0.000 0.479 319 H N -1.113 117.770 119.070 -0.311 0.000 3.457 319 H HA 0.420 4.977 4.556 0.002 0.000 0.255 319 H C 0.865 175.891 175.328 -0.503 0.000 1.082 319 H CA 0.005 55.808 56.048 -0.408 0.000 1.189 319 H CB 0.550 30.127 29.762 -0.309 0.000 1.511 319 H HN 0.119 nan 8.280 nan 0.000 0.527 320 L N 0.425 121.488 121.223 -0.267 0.000 3.017 320 L HA 0.246 4.587 4.340 0.002 0.000 0.255 320 L C -0.494 176.355 176.870 -0.034 0.000 1.247 320 L CA -0.316 54.434 54.840 -0.151 0.000 1.038 320 L CB -0.247 41.781 42.059 -0.052 0.000 1.380 320 L HN 0.155 nan 8.230 nan 0.000 0.548 321 F N -1.732 118.163 119.950 -0.092 0.000 3.048 321 F HA -0.322 4.206 4.527 0.002 0.000 0.269 321 F C 1.520 177.341 175.800 0.035 0.000 0.960 321 F CA 0.213 58.161 58.000 -0.087 0.000 0.909 321 F CB -2.190 36.669 39.000 -0.234 0.000 0.837 321 F HN 0.165 nan 8.300 nan 0.000 0.768 322 F N 1.462 121.427 119.950 0.024 0.000 2.134 322 F HA -0.173 4.355 4.527 0.002 0.000 0.299 322 F C 2.224 178.091 175.800 0.112 0.000 1.097 322 F CA 2.312 60.352 58.000 0.066 0.000 1.264 322 F CB -0.410 38.633 39.000 0.071 0.000 1.001 322 F HN 0.214 nan 8.300 nan 0.000 0.479 323 N N 0.236 118.945 118.700 0.015 0.000 2.309 323 N HA -0.159 4.582 4.740 0.002 0.000 0.182 323 N C 1.197 176.722 175.510 0.025 0.000 1.018 323 N CA 1.372 54.380 53.050 -0.070 0.000 0.876 323 N CB -0.175 38.327 38.487 0.024 0.000 0.972 323 N HN 0.330 nan 8.380 nan 0.000 0.434 324 D N 0.119 120.607 120.400 0.147 0.000 2.162 324 D HA 0.040 4.681 4.640 0.002 0.000 0.205 324 D C 1.907 178.375 176.300 0.280 0.000 0.964 324 D CA 0.482 54.662 54.000 0.300 0.000 0.847 324 D CB 0.077 41.075 40.800 0.329 0.000 0.988 324 D HN 0.274 nan 8.370 nan 0.000 0.480 325 L N 0.600 121.898 121.223 0.125 0.000 2.477 325 L HA 0.109 4.450 4.340 0.002 0.000 0.220 325 L C 2.249 179.212 176.870 0.155 0.000 1.106 325 L CA 0.162 55.066 54.840 0.107 0.000 0.851 325 L CB -0.101 41.899 42.059 -0.098 0.000 0.994 325 L HN -0.031 nan 8.230 nan 0.000 0.462 326 E N 1.268 121.457 120.200 -0.020 0.000 2.048 326 E HA -0.295 4.056 4.350 0.002 0.000 0.202 326 E C 1.082 177.727 176.600 0.075 0.000 1.021 326 E CA 2.016 58.369 56.400 -0.078 0.000 0.825 326 E CB 0.033 29.330 29.700 -0.671 0.000 0.756 326 E HN 0.365 nan 8.360 nan 0.000 0.454 327 D N -0.390 120.043 120.400 0.056 0.000 2.407 327 D HA -0.097 4.544 4.640 0.002 0.000 0.234 327 D C 1.215 177.615 176.300 0.168 0.000 1.029 327 D CA 0.420 54.481 54.000 0.102 0.000 0.937 327 D CB -0.187 40.663 40.800 0.083 0.000 0.882 327 D HN 0.275 nan 8.370 nan 0.000 0.531 328 C N 0.213 119.647 119.300 0.223 0.000 2.551 328 C HA -0.024 4.437 4.460 0.002 0.000 0.277 328 C C 0.680 175.796 174.990 0.211 0.000 1.349 328 C CA -0.400 58.776 59.018 0.262 0.000 1.750 328 C CB -0.105 27.851 27.740 0.360 0.000 2.058 328 C HN 0.367 nan 8.230 nan 0.000 0.518 329 D N 0.874 121.398 120.400 0.207 0.000 2.772 329 D HA -0.196 4.445 4.640 0.002 0.000 0.233 329 D C 0.223 176.612 176.300 0.149 0.000 1.143 329 D CA 0.879 54.983 54.000 0.173 0.000 0.700 329 D CB -1.249 39.631 40.800 0.133 0.000 1.076 329 D HN 0.664 nan 8.370 nan 0.000 0.430 330 Q N -0.411 119.488 119.800 0.165 0.000 2.392 330 Q HA 0.234 4.575 4.340 0.002 0.000 0.262 330 Q C 1.654 177.691 176.000 0.062 0.000 1.003 330 Q CA -0.067 55.772 55.803 0.060 0.000 0.888 330 Q CB 0.659 29.333 28.738 -0.107 0.000 1.260 330 Q HN 0.309 nan 8.270 nan 0.000 0.435 331 I N 1.018 121.612 120.570 0.040 0.000 2.494 331 I HA -0.009 4.162 4.170 0.002 0.000 0.250 331 I C 0.805 176.958 176.117 0.059 0.000 1.112 331 I CA 0.305 61.656 61.300 0.085 0.000 1.438 331 I CB 0.157 38.234 38.000 0.129 0.000 1.111 331 I HN 0.597 nan 8.210 nan 0.000 0.431 332 H N 0.197 119.183 119.070 -0.140 0.000 2.806 332 H HA 0.177 4.735 4.556 0.002 0.000 0.367 332 H C 0.698 175.877 175.328 -0.249 0.000 1.136 332 H CA -0.378 55.519 56.048 -0.251 0.000 1.178 332 H CB 2.459 32.034 29.762 -0.311 0.000 1.718 332 H HN -0.094 nan 8.280 nan 0.000 0.540 333 V N 1.018 120.723 119.914 -0.348 0.000 2.453 333 V HA -0.187 3.934 4.120 0.002 0.000 0.252 333 V C 0.985 177.040 176.094 -0.066 0.000 1.068 333 V CA 2.135 64.334 62.300 -0.168 0.000 1.070 333 V CB -0.222 31.491 31.823 -0.183 0.000 0.664 333 V HN 0.594 nan 8.190 nan 0.000 0.461 334 D N -0.178 120.334 120.400 0.187 0.000 2.328 334 D HA 0.039 4.680 4.640 0.002 0.000 0.221 334 D C 1.357 177.636 176.300 -0.035 0.000 1.072 334 D CA 0.439 54.486 54.000 0.079 0.000 0.850 334 D CB 0.133 40.999 40.800 0.110 0.000 0.922 334 D HN 0.443 nan 8.370 nan 0.000 0.516 335 D N 0.079 120.431 120.400 -0.081 0.000 2.265 335 D HA -0.114 4.527 4.640 0.002 0.000 0.208 335 D C 1.723 177.955 176.300 -0.114 0.000 0.977 335 D CA 0.745 54.676 54.000 -0.116 0.000 0.871 335 D CB 0.336 41.063 40.800 -0.120 0.000 0.925 335 D HN 0.232 nan 8.370 nan 0.000 0.485 336 V N -1.724 118.103 119.914 -0.146 0.000 3.006 336 V HA 0.228 4.350 4.120 0.002 0.000 0.357 336 V C 1.496 177.547 176.094 -0.072 0.000 1.377 336 V CA 0.265 62.507 62.300 -0.097 0.000 1.198 336 V CB 0.053 31.816 31.823 -0.100 0.000 1.216 336 V HN -0.005 nan 8.190 nan 0.000 0.520 337 S N -0.290 115.375 115.700 -0.058 0.000 2.500 337 S HA -0.140 4.331 4.470 0.002 0.000 0.239 337 S C 1.810 176.390 174.600 -0.033 0.000 0.989 337 S CA 1.415 59.595 58.200 -0.034 0.000 0.951 337 S CB -0.489 62.700 63.200 -0.019 0.000 0.759 337 S HN 0.598 nan 8.310 nan 0.000 0.523 338 S N 2.305 117.982 115.700 -0.038 0.000 2.399 338 S HA -0.078 4.393 4.470 0.002 0.000 0.231 338 S C 1.124 175.700 174.600 -0.041 0.000 1.022 338 S CA 1.272 59.454 58.200 -0.031 0.000 0.983 338 S CB -0.348 62.837 63.200 -0.025 0.000 0.803 338 S HN 0.645 nan 8.310 nan 0.000 0.480 339 D N 1.001 121.364 120.400 -0.063 0.000 2.328 339 D HA 0.090 4.731 4.640 0.002 0.000 0.221 339 D C -0.168 176.032 176.300 -0.167 0.000 1.072 339 D CA 0.198 54.137 54.000 -0.101 0.000 0.850 339 D CB 0.013 40.749 40.800 -0.107 0.000 0.922 339 D HN 0.253 nan 8.370 nan 0.000 0.516 340 D N 1.252 121.590 120.400 -0.103 0.000 2.225 340 D HA 0.012 4.653 4.640 0.002 0.000 0.248 340 D C 1.098 177.408 176.300 0.016 0.000 1.096 340 D CA -0.434 53.530 54.000 -0.060 0.000 0.863 340 D CB 0.823 41.641 40.800 0.030 0.000 1.156 340 D HN -0.114 nan 8.370 nan 0.000 0.450 341 N N 2.811 121.570 118.700 0.099 0.000 2.336 341 N HA 0.082 4.823 4.740 0.002 0.000 0.189 341 N C 1.306 176.876 175.510 0.100 0.000 1.113 341 N CA 0.517 53.626 53.050 0.097 0.000 0.858 341 N CB 0.201 38.762 38.487 0.123 0.000 0.970 341 N HN 0.558 nan 8.380 nan 0.000 0.471 342 G N 0.187 109.062 108.800 0.125 0.000 2.162 342 G HA2 -0.373 3.588 3.960 0.002 0.000 0.260 342 G HA3 -0.373 3.588 3.960 0.002 0.000 0.260 342 G C -0.017 174.891 174.900 0.014 0.000 0.976 342 G CA 0.519 45.655 45.100 0.061 0.000 0.655 342 G HN 0.866 nan 8.290 nan 0.000 0.533 343 Q N 0.249 120.045 119.800 -0.007 0.000 2.535 343 Q HA 0.394 4.735 4.340 0.002 0.000 0.228 343 Q C -0.190 175.717 176.000 -0.154 0.000 1.062 343 Q CA 0.050 55.800 55.803 -0.089 0.000 0.967 343 Q CB 0.632 29.291 28.738 -0.130 0.000 1.273 343 Q HN 0.196 nan 8.270 nan 0.000 0.554 344 D N 0.767 121.092 120.400 -0.124 0.000 2.348 344 D HA 0.084 4.725 4.640 0.002 0.000 0.253 344 D C -0.087 176.115 176.300 -0.163 0.000 1.161 344 D CA -0.026 53.912 54.000 -0.104 0.000 0.876 344 D CB 0.681 41.448 40.800 -0.055 0.000 1.160 344 D HN 0.614 nan 8.370 nan 0.000 0.459 345 L N 2.840 123.981 121.223 -0.136 0.000 2.769 345 L HA 0.097 4.438 4.340 0.002 0.000 0.240 345 L C 2.032 178.939 176.870 0.061 0.000 1.163 345 L CA -0.245 54.521 54.840 -0.124 0.000 0.962 345 L CB 0.109 42.093 42.059 -0.124 0.000 1.258 345 L HN 0.264 nan 8.230 nan 0.000 0.513 346 S N 0.259 115.982 115.700 0.039 0.000 2.370 346 S HA -0.165 4.306 4.470 0.002 0.000 0.226 346 S C 1.875 176.525 174.600 0.084 0.000 1.033 346 S CA 2.230 60.470 58.200 0.067 0.000 1.011 346 S CB -0.136 63.084 63.200 0.032 0.000 0.852 346 S HN 0.653 nan 8.310 nan 0.000 0.457 347 T N -2.537 112.051 114.554 0.056 0.000 3.040 347 T HA 0.254 4.606 4.350 0.002 0.000 0.266 347 T C 0.141 174.850 174.700 0.015 0.000 1.005 347 T CA -0.549 61.575 62.100 0.039 0.000 0.906 347 T CB -0.411 68.463 68.868 0.011 0.000 1.082 347 T HN 0.266 nan 8.240 nan 0.000 0.531 348 Y N 3.289 123.502 120.300 -0.144 0.000 2.620 348 Y HA 0.338 4.889 4.550 0.002 0.000 0.330 348 Y C 0.213 175.950 175.900 -0.273 0.000 1.186 348 Y CA -0.738 57.178 58.100 -0.305 0.000 1.467 348 Y CB 0.305 38.421 38.460 -0.573 0.000 1.262 348 Y HN 0.151 nan 8.280 nan 0.000 0.550 349 N N 5.864 124.110 118.700 -0.755 0.000 2.558 349 N HA 0.130 4.871 4.740 0.002 0.000 0.233 349 N C -0.195 174.999 175.510 -0.526 0.000 1.038 349 N CA -0.168 52.627 53.050 -0.424 0.000 0.934 349 N CB -0.135 38.200 38.487 -0.253 0.000 1.175 349 N HN 0.618 nan 8.380 nan 0.000 0.512 350 F N 0.926 120.834 119.950 -0.071 0.000 2.234 350 F HA -0.151 4.378 4.527 0.002 0.000 0.299 350 F C 2.550 178.402 175.800 0.087 0.000 1.087 350 F CA 1.041 59.096 58.000 0.092 0.000 1.340 350 F CB -0.201 38.980 39.000 0.302 0.000 1.031 350 F HN 0.552 nan 8.300 nan 0.000 0.500 351 S N 0.449 116.296 115.700 0.244 0.000 2.355 351 S HA -0.005 4.466 4.470 0.002 0.000 0.222 351 S C 1.582 176.254 174.600 0.122 0.000 1.031 351 S CA 0.555 58.867 58.200 0.186 0.000 0.993 351 S CB -0.773 62.508 63.200 0.135 0.000 0.859 351 S HN 0.149 nan 8.310 nan 0.000 0.453 352 A N 2.085 124.925 122.820 0.034 0.000 3.215 352 A HA 0.443 4.764 4.320 0.002 0.000 0.269 352 A C 0.639 178.195 177.584 -0.046 0.000 1.517 352 A CA 0.022 52.064 52.037 0.008 0.000 1.221 352 A CB -0.337 18.652 19.000 -0.018 0.000 1.160 352 A HN 0.630 nan 8.150 nan 0.000 0.620 353 D N 0.052 120.452 120.400 -0.000 0.000 2.497 353 D HA 0.100 4.741 4.640 0.002 0.000 0.256 353 D C 0.676 177.000 176.300 0.039 0.000 1.273 353 D CA 0.598 54.587 54.000 -0.018 0.000 0.812 353 D CB -0.501 40.255 40.800 -0.074 0.000 1.190 353 D HN 0.962 nan 8.370 nan 0.000 0.524 354 G N 1.768 110.591 108.800 0.039 0.000 2.354 354 G HA2 -0.320 3.641 3.960 0.002 0.000 0.278 354 G HA3 -0.320 3.641 3.960 0.002 0.000 0.278 354 G C -0.027 174.672 174.900 -0.336 0.000 0.953 354 G CA 0.534 45.542 45.100 -0.154 0.000 1.346 354 G HN 0.385 nan 8.290 nan 0.000 0.467 355 F N 1.723 121.382 119.950 -0.485 0.000 2.304 355 F HA 0.372 4.900 4.527 0.002 0.000 0.267 355 F C 1.544 177.270 175.800 -0.123 0.000 1.062 355 F CA 1.738 59.598 58.000 -0.233 0.000 1.112 355 F CB -0.177 38.773 39.000 -0.084 0.000 1.118 355 F HN 0.764 nan 8.300 nan 0.000 0.575 373 G N -1.581 107.191 108.800 -0.046 0.000 3.934 373 G HA2 0.451 4.412 3.960 0.002 0.000 0.212 373 G HA3 0.451 4.412 3.960 0.002 0.000 0.212 373 G C 0.327 175.314 174.900 0.145 0.000 1.126 373 G CA 1.210 46.322 45.100 0.021 0.000 0.877 373 G HN 1.244 nan 8.290 nan 0.000 0.556 374 V N -0.304 119.707 119.914 0.161 0.000 3.261 374 V HA 0.165 4.286 4.120 0.002 0.000 0.212 374 V C 1.601 177.760 176.094 0.109 0.000 1.381 374 V CA 1.180 63.550 62.300 0.116 0.000 1.322 374 V CB 0.899 32.758 31.823 0.060 0.000 1.188 374 V HN 0.161 nan 8.190 nan 0.000 0.520 375 D N -1.080 119.392 120.400 0.120 0.000 2.317 375 D HA -0.146 4.495 4.640 0.002 0.000 0.211 375 D C 1.651 178.037 176.300 0.143 0.000 0.966 375 D CA 0.893 54.946 54.000 0.090 0.000 0.876 375 D CB 0.104 40.956 40.800 0.088 0.000 0.927 375 D HN 0.546 nan 8.370 nan 0.000 0.519 376 W N -0.015 121.298 121.300 0.021 0.000 2.481 376 W HA 0.015 4.676 4.660 0.002 0.000 0.293 376 W C 1.691 178.275 176.519 0.107 0.000 1.201 376 W CA 0.410 57.809 57.345 0.090 0.000 1.328 376 W CB -0.002 29.490 29.460 0.053 0.000 1.112 376 W HN -0.145 nan 8.180 nan 0.000 0.546 377 M N 0.567 120.350 119.600 0.305 0.000 2.202 377 M HA -0.158 4.323 4.480 0.002 0.000 0.262 377 M C 2.093 178.296 176.300 -0.162 0.000 1.063 377 M CA 1.643 57.002 55.300 0.099 0.000 1.097 377 M CB -1.451 31.237 32.600 0.146 0.000 1.382 377 M HN 0.142 nan 8.290 nan 0.000 0.413 378 R N 0.466 120.835 120.500 -0.218 0.000 2.090 378 R HA -0.105 4.236 4.340 0.002 0.000 0.228 378 R C 2.018 177.852 176.300 -0.777 0.000 1.110 378 R CA 1.278 57.075 56.100 -0.505 0.000 0.973 378 R CB 0.116 30.133 30.300 -0.473 0.000 0.869 378 R HN 0.290 nan 8.270 nan 0.000 0.440 379 K N 0.285 120.395 120.400 -0.484 0.000 2.217 379 K HA -0.069 4.252 4.320 0.002 0.000 0.202 379 K C 1.960 178.207 176.600 -0.589 0.000 1.051 379 K CA 0.638 56.688 56.287 -0.395 0.000 0.952 379 K CB -0.026 32.388 32.500 -0.142 0.000 0.736 379 K HN 0.208 nan 8.250 nan 0.000 0.453 380 L N 0.796 121.635 121.223 -0.641 0.000 2.005 380 L HA -0.144 4.197 4.340 0.002 0.000 0.207 380 L C 2.379 179.090 176.870 -0.265 0.000 1.072 380 L CA 1.545 56.017 54.840 -0.613 0.000 0.744 380 L CB -0.647 41.140 42.059 -0.453 0.000 0.895 380 L HN 0.183 nan 8.230 nan 0.000 0.433 381 A N -0.291 122.401 122.820 -0.214 0.000 1.908 381 A HA -0.267 4.054 4.320 0.002 0.000 0.218 381 A C 2.112 179.695 177.584 -0.002 0.000 1.181 381 A CA 1.626 53.611 52.037 -0.086 0.000 0.627 381 A CB -1.042 17.855 19.000 -0.173 0.000 0.818 381 A HN 0.483 nan 8.150 nan 0.000 0.445 382 F N -0.738 119.094 119.950 -0.197 0.000 2.126 382 F HA -0.233 4.295 4.527 0.002 0.000 0.299 382 F C 2.806 178.512 175.800 -0.156 0.000 1.096 382 F CA 1.279 59.156 58.000 -0.206 0.000 1.255 382 F CB -0.144 38.618 39.000 -0.396 0.000 0.997 382 F HN 0.174 nan 8.300 nan 0.000 0.479 383 R N -0.633 119.768 120.500 -0.165 0.000 2.073 383 R HA -0.178 4.163 4.340 0.002 0.000 0.234 383 R C 2.037 178.073 176.300 -0.440 0.000 1.134 383 R CA 1.717 57.406 56.100 -0.685 0.000 0.952 383 R CB -0.603 29.072 30.300 -1.041 0.000 0.850 383 R HN 0.282 nan 8.270 nan 0.000 0.433 384 Y N -0.035 120.151 120.300 -0.190 0.000 2.224 384 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 384 Y C 2.574 178.447 175.900 -0.045 0.000 1.146 384 Y CA 1.516 59.563 58.100 -0.089 0.000 1.182 384 Y CB -0.088 38.327 38.460 -0.075 0.000 0.983 384 Y HN 0.024 nan 8.280 nan 0.000 0.524 385 R N 0.714 121.285 120.500 0.118 0.000 2.115 385 R HA -0.155 4.186 4.340 0.002 0.000 0.226 385 R C 2.308 178.653 176.300 0.075 0.000 1.100 385 R CA 1.301 57.456 56.100 0.092 0.000 0.980 385 R CB -0.131 30.227 30.300 0.097 0.000 0.875 385 R HN 0.179 nan 8.270 nan 0.000 0.445 386 R N 0.043 120.578 120.500 0.058 0.000 2.115 386 R HA -0.037 4.304 4.340 0.002 0.000 0.230 386 R C 1.778 178.149 176.300 0.119 0.000 1.111 386 R CA 1.413 57.568 56.100 0.092 0.000 0.976 386 R CB -0.393 29.930 30.300 0.038 0.000 0.870 386 R HN 0.122 nan 8.270 nan 0.000 0.445 387 V N 1.375 121.349 119.914 0.100 0.000 2.295 387 V HA -0.250 3.871 4.120 0.002 0.000 0.246 387 V C 2.444 178.601 176.094 0.105 0.000 1.049 387 V CA 2.232 64.596 62.300 0.107 0.000 1.024 387 V CB -0.575 31.287 31.823 0.064 0.000 0.648 387 V HN 0.477 nan 8.190 nan 0.000 0.447 388 K N 0.086 120.530 120.400 0.074 0.000 2.063 388 K HA -0.256 4.065 4.320 0.002 0.000 0.208 388 K C 2.020 178.688 176.600 0.113 0.000 1.048 388 K CA 2.128 58.449 56.287 0.057 0.000 0.928 388 K CB -0.163 32.355 32.500 0.029 0.000 0.713 388 K HN 0.612 nan 8.250 nan 0.000 0.442 389 E N -0.010 120.248 120.200 0.097 0.000 2.072 389 E HA -0.164 4.187 4.350 0.002 0.000 0.191 389 E C 2.168 178.826 176.600 0.096 0.000 0.985 389 E CA 1.095 57.544 56.400 0.081 0.000 0.801 389 E CB -0.048 29.692 29.700 0.067 0.000 0.750 389 E HN 0.307 nan 8.360 nan 0.000 0.452 390 M N 0.056 119.745 119.600 0.148 0.000 2.080 390 M HA -0.182 4.299 4.480 0.002 0.000 0.260 390 M C 2.279 178.718 176.300 0.231 0.000 1.068 390 M CA 1.511 56.944 55.300 0.222 0.000 1.109 390 M CB -1.086 31.616 32.600 0.170 0.000 1.342 390 M HN 0.187 nan 8.290 nan 0.000 0.405 391 Y N 1.732 122.062 120.300 0.051 0.000 2.165 391 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 391 Y C 2.186 178.090 175.900 0.008 0.000 1.155 391 Y CA 1.784 59.897 58.100 0.022 0.000 1.164 391 Y CB -0.210 38.251 38.460 0.002 0.000 0.978 391 Y HN 0.314 nan 8.280 nan 0.000 0.513 392 N N -0.818 117.998 118.700 0.192 0.000 2.216 392 N HA -0.131 4.610 4.740 0.002 0.000 0.183 392 N C 1.980 177.439 175.510 -0.085 0.000 1.017 392 N CA 1.816 54.905 53.050 0.065 0.000 0.861 392 N CB -0.644 37.896 38.487 0.087 0.000 0.986 392 N HN 0.554 nan 8.380 nan 0.000 0.428 393 T N -2.375 112.076 114.554 -0.171 0.000 3.043 393 T HA -0.005 4.346 4.350 0.002 0.000 0.263 393 T C 1.268 175.644 174.700 -0.541 0.000 1.094 393 T CA 0.668 62.533 62.100 -0.392 0.000 1.127 393 T CB -0.256 68.272 68.868 -0.566 0.000 0.905 393 T HN 0.231 nan 8.240 nan 0.000 0.490 394 Y N 1.174 121.396 120.300 -0.131 0.000 2.481 394 Y HA 0.360 4.911 4.550 0.002 0.000 0.247 394 Y C 2.151 177.911 175.900 -0.233 0.000 1.151 394 Y CA -0.712 57.280 58.100 -0.179 0.000 1.238 394 Y CB 0.361 38.693 38.460 -0.213 0.000 1.179 394 Y HN 0.262 nan 8.280 nan 0.000 0.524 395 K N -0.070 120.223 120.400 -0.179 0.000 2.211 395 K HA -0.148 4.173 4.320 0.002 0.000 0.204 395 K C 0.435 176.944 176.600 -0.152 0.000 1.047 395 K CA 1.735 57.849 56.287 -0.289 0.000 0.935 395 K CB -0.124 32.125 32.500 -0.418 0.000 0.728 395 K HN 0.182 nan 8.250 nan 0.000 0.452 396 N N 0.605 119.249 118.700 -0.094 0.000 2.275 396 N HA 0.020 4.761 4.740 0.002 0.000 0.236 396 N C -0.675 174.828 175.510 -0.012 0.000 1.154 396 N CA 0.077 53.098 53.050 -0.048 0.000 0.866 396 N CB 0.762 39.219 38.487 -0.050 0.000 1.093 396 N HN 0.255 nan 8.380 nan 0.000 0.515 397 N N 0.052 118.751 118.700 -0.001 0.000 2.581 397 N HA 0.063 4.804 4.740 0.002 0.000 0.274 397 N C 0.582 176.089 175.510 -0.005 0.000 1.629 397 N CA -0.050 53.023 53.050 0.038 0.000 0.884 397 N CB -0.119 38.413 38.487 0.074 0.000 1.423 397 N HN -0.298 nan 8.380 nan 0.000 0.507 398 V N -0.462 119.374 119.914 -0.129 0.000 2.568 398 V HA -0.079 4.042 4.120 0.002 0.000 0.253 398 V C 2.312 178.107 176.094 -0.498 0.000 1.072 398 V CA 2.328 64.385 62.300 -0.405 0.000 1.084 398 V CB -0.694 30.737 31.823 -0.654 0.000 0.676 398 V HN 0.576 nan 8.190 nan 0.000 0.469 399 G N 0.013 108.664 108.800 -0.249 0.000 2.422 399 G HA2 -0.100 3.861 3.960 0.002 0.000 0.218 399 G HA3 -0.100 3.861 3.960 0.002 0.000 0.218 399 G C 1.574 176.384 174.900 -0.151 0.000 1.140 399 G CA 0.818 45.840 45.100 -0.130 0.000 0.775 399 G HN 0.573 nan 8.290 nan 0.000 0.545 400 G N 0.823 109.554 108.800 -0.116 0.000 2.402 400 G HA2 -0.080 3.881 3.960 0.002 0.000 0.216 400 G HA3 -0.080 3.881 3.960 0.002 0.000 0.216 400 G C 1.709 176.400 174.900 -0.348 0.000 1.162 400 G CA 0.983 46.025 45.100 -0.096 0.000 0.777 400 G HN 0.405 nan 8.290 nan 0.000 0.539 401 L N 0.228 121.038 121.223 -0.687 0.000 2.005 401 L HA 0.117 4.458 4.340 0.002 0.000 0.207 401 L C 2.502 178.885 176.870 -0.810 0.000 1.072 401 L CA 1.448 55.593 54.840 -1.159 0.000 0.744 401 L CB -0.490 40.805 42.059 -1.273 0.000 0.895 401 L HN 0.125 nan 8.230 nan 0.000 0.433 402 I N 0.438 120.644 120.570 -0.606 0.000 2.361 402 I HA 0.100 4.271 4.170 0.002 0.000 0.251 402 I C 1.285 177.267 176.117 -0.224 0.000 1.133 402 I CA 1.001 62.057 61.300 -0.407 0.000 1.413 402 I CB -1.121 36.611 38.000 -0.447 0.000 1.073 402 I HN 0.548 nan 8.210 nan 0.000 0.424 403 G N -0.270 108.403 108.800 -0.211 0.000 2.819 403 G HA2 -0.221 3.740 3.960 0.002 0.000 0.682 403 G HA3 -0.221 3.740 3.960 0.002 0.000 0.682 403 G C 0.038 174.900 174.900 -0.062 0.000 1.481 403 G CA -0.238 44.795 45.100 -0.112 0.000 0.904 403 G HN 0.261 nan 8.290 nan 0.000 0.563 404 T N 2.673 117.207 114.554 -0.033 0.000 2.909 404 T HA 0.579 4.930 4.350 0.002 0.000 0.289 404 T C -0.113 174.580 174.700 -0.011 0.000 1.005 404 T CA -0.037 62.056 62.100 -0.012 0.000 1.084 404 T CB 1.636 70.501 68.868 -0.005 0.000 0.975 404 T HN 0.685 nan 8.240 nan 0.000 0.509 405 P HA 0.168 nan 4.420 nan 0.000 0.249 405 P C 0.825 178.135 177.300 0.018 0.000 1.229 405 P CA 0.241 63.346 63.100 0.007 0.000 0.788 405 P CB 0.382 32.086 31.700 0.007 0.000 1.072 406 K N 0.658 121.062 120.400 0.007 0.000 2.152 406 K HA -0.154 4.168 4.320 0.002 0.000 0.206 406 K C 2.410 179.051 176.600 0.069 0.000 1.048 406 K CA 1.159 57.456 56.287 0.016 0.000 0.933 406 K CB -0.171 32.311 32.500 -0.029 0.000 0.721 406 K HN 0.089 nan 8.250 nan 0.000 0.447 407 R N 1.610 122.146 120.500 0.061 0.000 2.083 407 R HA -0.212 4.129 4.340 0.002 0.000 0.237 407 R C 1.645 178.080 176.300 0.224 0.000 1.137 407 R CA 1.974 58.180 56.100 0.175 0.000 0.951 407 R CB -0.034 30.330 30.300 0.108 0.000 0.851 407 R HN 0.049 nan 8.270 nan 0.000 0.434 408 E N -0.118 120.145 120.200 0.105 0.000 2.077 408 E HA -0.119 4.232 4.350 0.002 0.000 0.193 408 E C 2.010 178.637 176.600 0.044 0.000 0.989 408 E CA 2.101 58.533 56.400 0.054 0.000 0.800 408 E CB -0.400 29.315 29.700 0.025 0.000 0.746 408 E HN 0.369 nan 8.360 nan 0.000 0.452 409 T N -0.021 114.572 114.554 0.065 0.000 2.833 409 T HA -0.170 4.181 4.350 0.002 0.000 0.269 409 T C 1.308 176.056 174.700 0.080 0.000 1.054 409 T CA 1.251 63.383 62.100 0.054 0.000 1.135 409 T CB -0.399 68.502 68.868 0.054 0.000 0.869 409 T HN 0.390 nan 8.240 nan 0.000 0.466 410 W N 1.739 122.994 121.300 -0.075 0.000 2.381 410 W HA 0.068 4.730 4.660 0.002 0.000 0.301 410 W C 1.588 178.042 176.519 -0.110 0.000 1.205 410 W CA 0.532 57.815 57.345 -0.103 0.000 1.285 410 W CB -0.626 28.765 29.460 -0.115 0.000 1.133 410 W HN 0.155 nan 8.180 nan 0.000 0.521 411 L N 0.451 121.490 121.223 -0.307 0.000 2.141 411 L HA -0.216 4.126 4.340 0.002 0.000 0.209 411 L C 2.603 179.273 176.870 -0.334 0.000 1.094 411 L CA 1.493 56.026 54.840 -0.512 0.000 0.763 411 L CB -0.860 41.023 42.059 -0.295 0.000 0.908 411 L HN 0.089 nan 8.230 nan 0.000 0.437 412 Q N -0.595 119.093 119.800 -0.187 0.000 2.123 412 Q HA -0.201 4.140 4.340 0.002 0.000 0.199 412 Q C 2.186 178.103 176.000 -0.138 0.000 0.966 412 Q CA 1.051 56.776 55.803 -0.131 0.000 0.845 412 Q CB -0.101 28.595 28.738 -0.069 0.000 0.907 412 Q HN 0.302 nan 8.270 nan 0.000 0.439 413 L N 0.883 122.020 121.223 -0.144 0.000 1.994 413 L HA -0.156 4.185 4.340 0.002 0.000 0.208 413 L C 2.109 178.861 176.870 -0.196 0.000 1.071 413 L CA 1.745 56.510 54.840 -0.124 0.000 0.745 413 L CB -0.342 41.674 42.059 -0.072 0.000 0.892 413 L HN 0.039 nan 8.230 nan 0.000 0.431 414 R N -0.123 120.171 120.500 -0.344 0.000 2.127 414 R HA -0.101 4.240 4.340 0.002 0.000 0.238 414 R C 2.116 178.264 176.300 -0.253 0.000 1.134 414 R CA 1.309 57.179 56.100 -0.383 0.000 0.975 414 R CB -1.187 28.744 30.300 -0.615 0.000 0.865 414 R HN 0.551 nan 8.270 nan 0.000 0.447 415 A N 1.040 123.725 122.820 -0.225 0.000 1.897 415 A HA -0.125 4.197 4.320 0.002 0.000 0.215 415 A C 2.002 179.527 177.584 -0.098 0.000 1.181 415 A CA 1.081 53.026 52.037 -0.152 0.000 0.620 415 A CB -0.220 18.697 19.000 -0.139 0.000 0.821 415 A HN 0.327 nan 8.150 nan 0.000 0.443 416 E N -0.582 119.566 120.200 -0.087 0.000 2.106 416 E HA -0.131 4.220 4.350 0.002 0.000 0.192 416 E C 1.981 178.559 176.600 -0.036 0.000 0.984 416 E CA 1.013 57.386 56.400 -0.046 0.000 0.806 416 E CB -0.224 29.456 29.700 -0.033 0.000 0.750 416 E HN 0.579 nan 8.360 nan 0.000 0.458 417 L N 1.419 122.605 121.223 -0.062 0.000 2.017 417 L HA -0.186 4.155 4.340 0.002 0.000 0.208 417 L C 2.314 179.163 176.870 -0.035 0.000 1.073 417 L CA 1.464 56.273 54.840 -0.051 0.000 0.745 417 L CB -0.003 42.010 42.059 -0.077 0.000 0.894 417 L HN -0.016 nan 8.230 nan 0.000 0.432 418 E N -0.053 120.119 120.200 -0.046 0.000 2.110 418 E HA -0.217 4.134 4.350 0.002 0.000 0.193 418 E C 2.137 178.747 176.600 0.016 0.000 0.988 418 E CA 1.276 57.666 56.400 -0.017 0.000 0.804 418 E CB -0.255 29.412 29.700 -0.054 0.000 0.745 418 E HN 0.664 nan 8.360 nan 0.000 0.458 419 A N 1.198 124.022 122.820 0.006 0.000 1.855 419 A HA -0.113 4.208 4.320 0.002 0.000 0.215 419 A C 2.307 179.936 177.584 0.076 0.000 1.191 419 A CA 1.150 53.205 52.037 0.030 0.000 0.613 419 A CB -0.771 18.237 19.000 0.013 0.000 0.829 419 A HN 0.287 nan 8.150 nan 0.000 0.442 420 L N 0.299 121.567 121.223 0.075 0.000 2.265 420 L HA -0.098 4.243 4.340 0.002 0.000 0.215 420 L C 2.185 179.202 176.870 0.245 0.000 1.117 420 L CA 1.982 56.904 54.840 0.137 0.000 0.782 420 L CB -0.159 41.961 42.059 0.101 0.000 0.914 420 L HN 0.573 nan 8.230 nan 0.000 0.441 421 T N -5.129 109.509 114.554 0.141 0.000 3.122 421 T HA 0.107 4.458 4.350 0.002 0.000 0.250 421 T C 0.330 175.297 174.700 0.445 0.000 1.067 421 T CA 0.047 62.251 62.100 0.174 0.000 0.966 421 T CB -0.220 68.525 68.868 -0.204 0.000 1.002 421 T HN 0.352 nan 8.240 nan 0.000 0.542 422 D N 2.118 122.691 120.400 0.287 0.000 2.689 422 D HA -0.181 4.460 4.640 0.002 0.000 0.237 422 D C 0.569 177.022 176.300 0.255 0.000 1.148 422 D CA 0.837 54.965 54.000 0.214 0.000 0.656 422 D CB -2.013 38.845 40.800 0.096 0.000 1.050 422 D HN 0.728 nan 8.370 nan 0.000 0.426 423 L N -3.401 117.918 121.223 0.160 0.000 3.717 423 L HA -0.272 4.069 4.340 0.002 0.000 0.411 423 L C 1.939 178.841 176.870 0.054 0.000 1.233 423 L CA 0.475 55.325 54.840 0.016 0.000 0.917 423 L CB -2.014 39.941 42.059 -0.173 0.000 1.902 423 L HN 0.424 nan 8.230 nan 0.000 0.894 424 W N 1.355 122.709 121.300 0.091 0.000 2.315 424 W HA -0.262 4.399 4.660 0.001 0.000 0.323 424 W C 2.051 178.564 176.519 -0.011 0.000 1.233 424 W CA 2.286 59.654 57.345 0.039 0.000 1.267 424 W CB -0.214 29.195 29.460 -0.084 0.000 1.160 424 W HN 0.441 nan 8.180 nan 0.000 0.474 425 L N 1.516 122.903 121.223 0.273 0.000 2.127 425 L HA -0.201 4.140 4.340 0.002 0.000 0.211 425 L C 2.394 179.254 176.870 -0.017 0.000 1.089 425 L CA 2.745 57.675 54.840 0.150 0.000 0.757 425 L CB -1.216 40.940 42.059 0.163 0.000 0.899 425 L HN -0.151 nan 8.230 nan 0.000 0.434 426 T N -1.335 113.155 114.554 -0.107 0.000 2.746 426 T HA -0.171 4.180 4.350 0.002 0.000 0.267 426 T C 1.723 176.298 174.700 -0.208 0.000 1.039 426 T CA 1.595 63.578 62.100 -0.195 0.000 1.142 426 T CB -0.372 68.319 68.868 -0.294 0.000 0.866 426 T HN 0.476 nan 8.240 nan 0.000 0.444 427 H N 1.316 120.330 119.070 -0.093 0.000 2.326 427 H HA -0.001 4.556 4.556 0.002 0.000 0.301 427 H C 2.857 178.074 175.328 -0.185 0.000 1.081 427 H CA 1.773 57.728 56.048 -0.156 0.000 1.334 427 H CB -0.825 28.797 29.762 -0.233 0.000 1.385 427 H HN 0.467 nan 8.280 nan 0.000 0.504 428 S N 0.948 116.588 115.700 -0.099 0.000 2.368 428 S HA -0.103 4.368 4.470 0.002 0.000 0.225 428 S C 2.365 176.856 174.600 -0.181 0.000 1.030 428 S CA 0.869 58.995 58.200 -0.124 0.000 0.999 428 S CB -0.868 62.279 63.200 -0.088 0.000 0.844 428 S HN 0.245 nan 8.310 nan 0.000 0.459 429 L N 1.021 122.154 121.223 -0.149 0.000 2.079 429 L HA -0.090 4.251 4.340 0.002 0.000 0.210 429 L C 2.825 179.598 176.870 -0.162 0.000 1.081 429 L CA 1.470 56.206 54.840 -0.172 0.000 0.752 429 L CB -0.435 41.550 42.059 -0.123 0.000 0.896 429 L HN 0.333 nan 8.230 nan 0.000 0.433 430 K N -0.415 119.917 120.400 -0.115 0.000 2.152 430 K HA -0.174 4.147 4.320 0.002 0.000 0.206 430 K C 2.089 178.618 176.600 -0.118 0.000 1.048 430 K CA 1.346 57.575 56.287 -0.097 0.000 0.933 430 K CB -0.114 32.357 32.500 -0.049 0.000 0.721 430 K HN 0.336 nan 8.250 nan 0.000 0.447 431 A N 0.709 123.458 122.820 -0.119 0.000 1.903 431 A HA -0.008 4.313 4.320 0.002 0.000 0.213 431 A C 2.004 179.487 177.584 -0.168 0.000 1.185 431 A CA 0.636 52.605 52.037 -0.114 0.000 0.628 431 A CB -0.380 18.630 19.000 0.017 0.000 0.830 431 A HN 0.117 nan 8.150 nan 0.000 0.446 432 L N 0.231 121.296 121.223 -0.263 0.000 2.079 432 L HA -0.213 4.128 4.340 0.002 0.000 0.210 432 L C 2.130 178.813 176.870 -0.312 0.000 1.081 432 L CA 1.225 55.824 54.840 -0.401 0.000 0.752 432 L CB -0.518 41.184 42.059 -0.596 0.000 0.896 432 L HN 0.377 nan 8.230 nan 0.000 0.433 433 N N -0.437 118.118 118.700 -0.241 0.000 2.354 433 N HA -0.103 4.638 4.740 0.002 0.000 0.179 433 N C 1.768 177.178 175.510 -0.166 0.000 1.021 433 N CA 0.833 53.769 53.050 -0.189 0.000 0.887 433 N CB -0.009 38.388 38.487 -0.150 0.000 0.974 433 N HN 0.167 nan 8.380 nan 0.000 0.437 434 L N 1.227 122.345 121.223 -0.174 0.000 2.131 434 L HA 0.126 4.467 4.340 0.002 0.000 0.206 434 L C 1.998 178.754 176.870 -0.190 0.000 1.087 434 L CA 0.876 55.617 54.840 -0.165 0.000 0.767 434 L CB -0.379 41.579 42.059 -0.168 0.000 0.917 434 L HN 0.041 nan 8.230 nan 0.000 0.441 435 I N -0.652 119.766 120.570 -0.252 0.000 2.179 435 I HA -0.342 3.829 4.170 0.002 0.000 0.242 435 I C 2.332 178.354 176.117 -0.157 0.000 1.088 435 I CA 1.695 62.828 61.300 -0.278 0.000 1.357 435 I CB -0.376 37.383 38.000 -0.402 0.000 1.051 435 I HN 0.454 nan 8.210 nan 0.000 0.409 436 N N 0.452 119.052 118.700 -0.166 0.000 2.084 436 N HA -0.214 4.527 4.740 0.002 0.000 0.190 436 N C 2.036 177.492 175.510 -0.090 0.000 1.030 436 N CA 1.748 54.722 53.050 -0.126 0.000 0.849 436 N CB 0.086 38.480 38.487 -0.154 0.000 1.012 436 N HN 0.332 nan 8.380 nan 0.000 0.423 437 S N 0.221 115.862 115.700 -0.097 0.000 2.423 437 S HA -0.028 4.443 4.470 0.002 0.000 0.231 437 S C 0.918 175.478 174.600 -0.066 0.000 1.014 437 S CA 0.282 58.438 58.200 -0.074 0.000 0.965 437 S CB -0.206 62.949 63.200 -0.075 0.000 0.785 437 S HN 0.225 nan 8.310 nan 0.000 0.495 438 R N 2.644 123.097 120.500 -0.078 0.000 2.401 438 R HA 0.183 4.524 4.340 0.002 0.000 0.299 438 R C -1.331 174.940 176.300 -0.049 0.000 1.064 438 R CA -1.334 54.725 56.100 -0.068 0.000 1.000 438 R CB 0.401 30.654 30.300 -0.079 0.000 0.973 438 R HN 0.300 nan 8.270 nan 0.000 0.438 439 P HA -0.155 nan 4.420 nan 0.000 0.217 439 P C -0.122 177.149 177.300 -0.049 0.000 1.150 439 P CA 1.377 64.445 63.100 -0.053 0.000 0.832 439 P CB 0.315 31.967 31.700 -0.080 0.000 0.787 440 N N -1.008 117.657 118.700 -0.058 0.000 2.273 440 N HA 0.108 4.849 4.740 0.002 0.000 0.231 440 N C -0.269 175.236 175.510 -0.009 0.000 1.134 440 N CA 0.031 53.059 53.050 -0.038 0.000 0.856 440 N CB 0.018 38.470 38.487 -0.058 0.000 1.068 440 N HN 0.173 nan 8.380 nan 0.000 0.510 441 C N 0.316 119.628 119.300 0.021 0.000 2.561 441 C HA 0.681 5.142 4.460 0.002 0.000 0.319 441 C C 0.343 175.379 174.990 0.077 0.000 1.198 441 C CA -0.719 58.360 59.018 0.103 0.000 1.665 441 C CB 2.168 30.037 27.740 0.216 0.000 2.258 441 C HN -0.037 nan 8.230 nan 0.000 0.493 442 V N 2.781 122.756 119.914 0.102 0.000 2.962 442 V HA 0.513 4.634 4.120 0.002 0.000 0.313 442 V C -0.894 175.294 176.094 0.157 0.000 1.099 442 V CA -0.568 61.764 62.300 0.053 0.000 0.971 442 V CB 2.367 34.139 31.823 -0.085 0.000 1.028 442 V HN 0.820 nan 8.190 nan 0.000 0.430 443 N N 1.813 120.596 118.700 0.139 0.000 2.425 443 N HA 0.640 5.381 4.740 0.002 0.000 0.268 443 N C -0.998 174.773 175.510 0.436 0.000 0.991 443 N CA -0.070 53.135 53.050 0.258 0.000 0.931 443 N CB 1.997 40.405 38.487 -0.132 0.000 1.130 443 N HN 0.374 nan 8.380 nan 0.000 0.493 444 V N 2.423 122.684 119.914 0.578 0.000 2.823 444 V HA 0.509 4.630 4.120 0.002 0.000 0.312 444 V C -0.551 175.891 176.094 0.580 0.000 1.072 444 V CA -0.881 61.744 62.300 0.541 0.000 0.937 444 V CB 2.439 34.472 31.823 0.351 0.000 1.013 444 V HN 0.420 nan 8.190 nan 0.000 0.430 445 L N 4.186 125.617 121.223 0.347 0.000 2.381 445 L HA 0.798 5.139 4.340 0.002 0.000 0.274 445 L C -1.029 175.976 176.870 0.226 0.000 0.988 445 L CA -0.106 54.792 54.840 0.096 0.000 0.824 445 L CB 1.927 43.651 42.059 -0.559 0.000 1.263 445 L HN 0.441 nan 8.230 nan 0.000 0.410 446 V N 3.941 124.007 119.914 0.253 0.000 2.443 446 V HA 0.667 4.788 4.120 0.002 0.000 0.293 446 V C -0.242 175.972 176.094 0.200 0.000 1.021 446 V CA -0.357 62.107 62.300 0.272 0.000 0.848 446 V CB 1.702 33.757 31.823 0.387 0.000 0.998 446 V HN 0.839 nan 8.190 nan 0.000 0.424 447 T N 1.768 116.408 114.554 0.143 0.000 2.909 447 T HA 0.357 4.708 4.350 0.002 0.000 0.299 447 T C 1.071 175.835 174.700 0.106 0.000 1.073 447 T CA 0.331 62.501 62.100 0.117 0.000 0.999 447 T CB 1.887 70.798 68.868 0.072 0.000 1.098 447 T HN 0.824 nan 8.240 nan 0.000 0.477 448 T N 0.736 115.356 114.554 0.111 0.000 3.072 448 T HA 0.090 4.441 4.350 0.002 0.000 0.266 448 T C 1.004 175.775 174.700 0.119 0.000 1.127 448 T CA 0.398 62.558 62.100 0.100 0.000 1.107 448 T CB -0.526 68.396 68.868 0.089 0.000 0.910 448 T HN 0.605 nan 8.240 nan 0.000 0.513 449 T N 3.298 117.932 114.554 0.133 0.000 2.940 449 T HA 0.135 4.486 4.350 0.002 0.000 0.309 449 T C 0.355 175.120 174.700 0.110 0.000 1.056 449 T CA -0.287 61.898 62.100 0.142 0.000 1.137 449 T CB 0.597 69.527 68.868 0.104 0.000 0.976 449 T HN 0.447 nan 8.240 nan 0.000 0.547 450 Q N 1.281 121.161 119.800 0.134 0.000 2.432 450 Q HA 0.100 4.441 4.340 0.002 0.000 0.264 450 Q C 1.315 177.364 176.000 0.082 0.000 1.035 450 Q CA -0.649 55.242 55.803 0.147 0.000 0.908 450 Q CB 0.409 29.294 28.738 0.246 0.000 1.280 450 Q HN 0.477 nan 8.270 nan 0.000 0.455 451 L N 2.371 123.656 121.223 0.104 0.000 1.971 451 L HA -0.279 4.062 4.340 0.002 0.000 0.215 451 L C 1.754 178.629 176.870 0.007 0.000 1.072 451 L CA 1.908 56.782 54.840 0.057 0.000 0.758 451 L CB -0.410 41.710 42.059 0.102 0.000 0.889 451 L HN 0.756 nan 8.230 nan 0.000 0.433 452 I N -0.246 120.352 120.570 0.047 0.000 2.142 452 I HA -0.187 3.984 4.170 0.002 0.000 0.240 452 I C 0.011 175.963 176.117 -0.275 0.000 1.078 452 I CA 1.620 62.882 61.300 -0.063 0.000 1.343 452 I CB -2.830 35.198 38.000 0.047 0.000 1.046 452 I HN 0.236 nan 8.210 nan 0.000 0.405 453 P HA -0.102 nan 4.420 nan 0.000 0.218 453 P C 1.711 178.795 177.300 -0.360 0.000 1.148 453 P CA 1.885 64.622 63.100 -0.605 0.000 0.822 453 P CB 0.012 31.325 31.700 -0.645 0.000 0.784 454 A N -0.427 122.271 122.820 -0.204 0.000 1.883 454 A HA -0.186 4.135 4.320 0.002 0.000 0.217 454 A C 2.156 179.662 177.584 -0.130 0.000 1.186 454 A CA 1.528 53.479 52.037 -0.144 0.000 0.624 454 A CB -1.676 17.272 19.000 -0.086 0.000 0.822 454 A HN 0.121 nan 8.150 nan 0.000 0.444 455 L N -0.897 120.261 121.223 -0.109 0.000 2.083 455 L HA -0.191 4.150 4.340 0.002 0.000 0.209 455 L C 3.061 179.921 176.870 -0.018 0.000 1.083 455 L CA 1.017 55.849 54.840 -0.015 0.000 0.752 455 L CB -0.659 41.389 42.059 -0.019 0.000 0.899 455 L HN 0.448 nan 8.230 nan 0.000 0.433 456 A N 0.244 122.974 122.820 -0.149 0.000 1.898 456 A HA -0.193 4.128 4.320 0.002 0.000 0.216 456 A C 2.368 179.843 177.584 -0.182 0.000 1.181 456 A CA 1.525 53.438 52.037 -0.206 0.000 0.620 456 A CB -0.303 18.494 19.000 -0.339 0.000 0.819 456 A HN 0.285 nan 8.150 nan 0.000 0.442 457 K N -0.422 119.856 120.400 -0.203 0.000 2.002 457 K HA -0.094 4.227 4.320 0.002 0.000 0.209 457 K C 1.897 178.509 176.600 0.021 0.000 1.048 457 K CA 1.520 57.728 56.287 -0.131 0.000 0.930 457 K CB -0.454 31.896 32.500 -0.250 0.000 0.714 457 K HN 0.283 nan 8.250 nan 0.000 0.438 458 V N 1.982 121.889 119.914 -0.013 0.000 2.332 458 V HA -0.261 3.860 4.120 0.002 0.000 0.248 458 V C 2.243 178.383 176.094 0.078 0.000 1.055 458 V CA 1.652 63.989 62.300 0.063 0.000 1.038 458 V CB -0.430 31.457 31.823 0.107 0.000 0.651 458 V HN 0.278 nan 8.190 nan 0.000 0.450 459 L N -0.953 120.274 121.223 0.008 0.000 2.027 459 L HA -0.136 4.205 4.340 0.002 0.000 0.206 459 L C 2.330 179.162 176.870 -0.063 0.000 1.074 459 L CA 1.469 56.254 54.840 -0.091 0.000 0.745 459 L CB -0.442 41.513 42.059 -0.174 0.000 0.898 459 L HN 0.275 nan 8.230 nan 0.000 0.433 460 L N -1.770 119.416 121.223 -0.061 0.000 2.275 460 L HA -0.197 4.145 4.340 0.002 0.000 0.215 460 L C 1.541 178.535 176.870 0.208 0.000 1.119 460 L CA 0.935 55.777 54.840 0.002 0.000 0.790 460 L CB -0.289 41.707 42.059 -0.105 0.000 0.919 460 L HN 0.235 nan 8.230 nan 0.000 0.443 461 Y N -0.110 120.241 120.300 0.086 0.000 2.493 461 Y HA 0.243 4.794 4.550 0.002 0.000 0.275 461 Y C 1.635 177.573 175.900 0.064 0.000 1.183 461 Y CA 0.177 58.316 58.100 0.065 0.000 1.258 461 Y CB 0.146 38.602 38.460 -0.007 0.000 1.108 461 Y HN 0.198 nan 8.280 nan 0.000 0.521 462 G N 0.661 109.581 108.800 0.200 0.000 2.198 462 G HA2 -0.300 3.662 3.960 0.002 0.000 0.260 462 G HA3 -0.300 3.662 3.960 0.002 0.000 0.260 462 G C 0.626 175.567 174.900 0.068 0.000 1.025 462 G CA 0.653 45.826 45.100 0.122 0.000 0.769 462 G HN 0.497 nan 8.290 nan 0.000 0.507 463 L N -0.143 121.138 121.223 0.096 0.000 2.607 463 L HA 0.265 4.606 4.340 0.002 0.000 0.228 463 L C 2.783 179.722 176.870 0.114 0.000 1.123 463 L CA 0.568 55.477 54.840 0.116 0.000 0.890 463 L CB -0.165 42.033 42.059 0.233 0.000 1.103 463 L HN 0.292 nan 8.230 nan 0.000 0.468 464 G N 0.934 109.731 108.800 -0.006 0.000 2.513 464 G HA2 -0.348 3.613 3.960 0.002 0.000 0.219 464 G HA3 -0.348 3.613 3.960 0.002 0.000 0.219 464 G C 1.741 176.593 174.900 -0.080 0.000 1.160 464 G CA 1.331 46.326 45.100 -0.175 0.000 0.767 464 G HN 0.509 nan 8.290 nan 0.000 0.571 465 S N -0.599 115.058 115.700 -0.072 0.000 2.489 465 S HA 0.103 4.574 4.470 0.002 0.000 0.228 465 S C 2.016 176.578 174.600 -0.064 0.000 0.995 465 S CA 1.027 59.193 58.200 -0.058 0.000 0.934 465 S CB 0.382 63.541 63.200 -0.067 0.000 0.771 465 S HN 0.189 nan 8.310 nan 0.000 0.522 466 V N -0.350 119.502 119.914 -0.103 0.000 3.307 466 V HA 0.429 4.550 4.120 0.002 0.000 0.253 466 V C -0.477 175.393 176.094 -0.372 0.000 1.149 466 V CA 0.214 62.352 62.300 -0.270 0.000 1.112 466 V CB -0.148 31.422 31.823 -0.420 0.000 0.777 466 V HN 0.520 nan 8.190 nan 0.000 0.464 467 F N 3.509 123.480 119.950 0.036 0.000 2.347 467 F HA 0.491 5.019 4.527 0.002 0.000 0.366 467 F C -2.088 173.808 175.800 0.160 0.000 1.107 467 F CA -2.555 55.498 58.000 0.088 0.000 1.058 467 F CB 1.357 40.410 39.000 0.089 0.000 1.236 467 F HN 0.068 nan 8.300 nan 0.000 0.456 468 P HA 0.027 nan 4.420 nan 0.000 0.267 468 P C 1.182 178.576 177.300 0.156 0.000 1.205 468 P CA 0.168 63.407 63.100 0.231 0.000 0.765 468 P CB 1.452 33.257 31.700 0.176 0.000 0.828 469 I N 2.361 122.941 120.570 0.015 0.000 2.381 469 I HA -0.309 3.862 4.170 0.002 0.000 0.255 469 I C 1.316 177.257 176.117 -0.294 0.000 1.140 469 I CA 1.708 62.783 61.300 -0.374 0.000 1.404 469 I CB 0.054 37.642 38.000 -0.687 0.000 1.075 469 I HN 0.322 nan 8.210 nan 0.000 0.433 470 E N 0.561 120.697 120.200 -0.108 0.000 2.478 470 E HA -0.111 4.240 4.350 0.002 0.000 0.198 470 E C 0.862 177.513 176.600 0.086 0.000 1.046 470 E CA 0.447 56.823 56.400 -0.039 0.000 0.870 470 E CB -0.169 29.611 29.700 0.133 0.000 0.818 470 E HN 0.482 nan 8.360 nan 0.000 0.527 471 N N -0.241 118.524 118.700 0.108 0.000 2.214 471 N HA 0.180 4.921 4.740 0.002 0.000 0.214 471 N C -0.569 175.096 175.510 0.258 0.000 1.132 471 N CA 0.032 53.282 53.050 0.334 0.000 0.856 471 N CB 0.666 39.413 38.487 0.434 0.000 1.020 471 N HN 0.116 nan 8.380 nan 0.000 0.509 472 I N 1.026 121.532 120.570 -0.107 0.000 2.336 472 I HA 0.253 4.424 4.170 0.002 0.000 0.292 472 I C -0.930 175.047 176.117 -0.233 0.000 0.991 472 I CA -0.685 60.544 61.300 -0.119 0.000 1.227 472 I CB 0.668 38.525 38.000 -0.238 0.000 1.366 472 I HN -0.074 nan 8.210 nan 0.000 0.466 473 Y N 3.587 123.907 120.300 0.033 0.000 2.425 473 Y HA 0.342 4.893 4.550 0.002 0.000 0.344 473 Y C 0.300 176.232 175.900 0.053 0.000 0.969 473 Y CA -0.828 57.321 58.100 0.082 0.000 1.052 473 Y CB 2.150 40.704 38.460 0.157 0.000 1.215 473 Y HN 0.404 nan 8.280 nan 0.000 0.451 474 S N 1.634 117.444 115.700 0.184 0.000 2.429 474 S HA 0.677 5.148 4.470 0.002 0.000 0.302 474 S C 0.285 174.963 174.600 0.130 0.000 1.115 474 S CA -0.229 58.048 58.200 0.129 0.000 1.095 474 S CB 0.566 63.824 63.200 0.097 0.000 0.987 474 S HN 0.818 nan 8.310 nan 0.000 0.474 475 A N 4.283 127.163 122.820 0.099 0.000 2.460 475 A HA 0.255 4.576 4.320 0.002 0.000 0.258 475 A C 1.598 179.210 177.584 0.048 0.000 1.300 475 A CA 0.041 52.110 52.037 0.053 0.000 0.913 475 A CB -0.690 18.306 19.000 -0.008 0.000 1.031 475 A HN 0.821 nan 8.150 nan 0.000 0.512 476 T N 0.516 115.115 114.554 0.075 0.000 2.653 476 T HA -0.209 4.142 4.350 0.002 0.000 0.268 476 T C 1.812 176.548 174.700 0.061 0.000 1.035 476 T CA 2.171 64.318 62.100 0.077 0.000 1.154 476 T CB -0.062 68.869 68.868 0.105 0.000 0.862 476 T HN 0.598 nan 8.240 nan 0.000 0.441 477 K N -0.226 120.210 120.400 0.060 0.000 2.367 477 K HA 0.092 4.413 4.320 0.002 0.000 0.198 477 K C 2.692 179.311 176.600 0.032 0.000 1.132 477 K CA 0.938 57.253 56.287 0.048 0.000 0.941 477 K CB 0.134 32.670 32.500 0.059 0.000 1.052 477 K HN 0.399 nan 8.250 nan 0.000 0.507 478 T N -1.034 113.539 114.554 0.032 0.000 3.023 478 T HA 0.148 4.499 4.350 0.002 0.000 0.266 478 T C 0.993 175.686 174.700 -0.012 0.000 1.093 478 T CA 0.519 62.629 62.100 0.017 0.000 1.129 478 T CB -0.055 68.830 68.868 0.028 0.000 0.899 478 T HN 0.330 nan 8.240 nan 0.000 0.491 479 G N 0.998 109.783 108.800 -0.026 0.000 2.663 479 G HA2 -0.133 3.828 3.960 0.002 0.000 0.686 479 G HA3 -0.133 3.828 3.960 0.002 0.000 0.686 479 G C 0.131 174.930 174.900 -0.167 0.000 1.246 479 G CA -0.233 44.822 45.100 -0.075 0.000 0.795 479 G HN 0.224 nan 8.290 nan 0.000 0.627 480 K N 0.085 120.319 120.400 -0.277 0.000 2.148 480 K HA -0.074 4.247 4.320 0.002 0.000 0.204 480 K C 2.278 178.330 176.600 -0.913 0.000 1.050 480 K CA 1.556 57.471 56.287 -0.619 0.000 0.942 480 K CB 0.039 32.125 32.500 -0.690 0.000 0.724 480 K HN 0.678 nan 8.250 nan 0.000 0.446 481 E N 0.956 120.845 120.200 -0.518 0.000 2.058 481 E HA -0.181 4.170 4.350 0.002 0.000 0.194 481 E C 1.818 178.281 176.600 -0.230 0.000 0.997 481 E CA 1.513 57.711 56.400 -0.336 0.000 0.801 481 E CB 0.096 29.764 29.700 -0.053 0.000 0.746 481 E HN 0.070 nan 8.360 nan 0.000 0.450 482 S N -0.125 115.491 115.700 -0.140 0.000 2.359 482 S HA -0.198 4.273 4.470 0.002 0.000 0.224 482 S C 2.135 176.691 174.600 -0.073 0.000 1.035 482 S CA 1.226 59.393 58.200 -0.055 0.000 1.018 482 S CB -0.471 62.715 63.200 -0.023 0.000 0.876 482 S HN 0.490 nan 8.310 nan 0.000 0.448 483 C N 0.991 120.215 119.300 -0.127 0.000 2.413 483 C HA -0.085 4.376 4.460 0.002 0.000 0.276 483 C C 2.255 177.223 174.990 -0.036 0.000 1.248 483 C CA 0.532 59.494 59.018 -0.092 0.000 1.742 483 C CB -1.747 25.944 27.740 -0.082 0.000 2.017 483 C HN 0.595 nan 8.230 nan 0.000 0.481 484 F N 0.755 120.570 119.950 -0.225 0.000 2.102 484 F HA -0.186 4.342 4.527 0.002 0.000 0.298 484 F C 2.659 178.269 175.800 -0.317 0.000 1.105 484 F CA 1.464 59.283 58.000 -0.301 0.000 1.239 484 F CB -0.519 38.228 39.000 -0.422 0.000 0.991 484 F HN 0.340 nan 8.300 nan 0.000 0.474 485 E N 1.111 121.252 120.200 -0.098 0.000 2.058 485 E HA -0.282 4.069 4.350 0.002 0.000 0.194 485 E C 2.308 178.916 176.600 0.013 0.000 0.997 485 E CA 1.290 57.700 56.400 0.016 0.000 0.801 485 E CB -0.165 29.628 29.700 0.155 0.000 0.746 485 E HN 0.235 nan 8.360 nan 0.000 0.450 486 R N 0.313 120.814 120.500 0.001 0.000 2.096 486 R HA -0.108 4.233 4.340 0.002 0.000 0.235 486 R C 2.339 178.643 176.300 0.008 0.000 1.127 486 R CA 1.514 57.620 56.100 0.009 0.000 0.968 486 R CB -0.224 30.091 30.300 0.024 0.000 0.861 486 R HN 0.291 nan 8.270 nan 0.000 0.440 487 I N 0.245 120.796 120.570 -0.032 0.000 2.394 487 I HA -0.260 3.912 4.170 0.002 0.000 0.251 487 I C 2.261 178.543 176.117 0.274 0.000 1.136 487 I CA 1.154 62.519 61.300 0.108 0.000 1.425 487 I CB -0.081 37.954 38.000 0.059 0.000 1.079 487 I HN 0.295 nan 8.210 nan 0.000 0.425 488 M N -0.360 119.263 119.600 0.038 0.000 2.254 488 M HA -0.161 4.320 4.480 0.002 0.000 0.265 488 M C 2.308 178.667 176.300 0.098 0.000 1.066 488 M CA 1.330 56.599 55.300 -0.051 0.000 1.123 488 M CB -0.225 32.175 32.600 -0.333 0.000 1.388 488 M HN 0.200 nan 8.290 nan 0.000 0.425 489 Q N -0.046 119.788 119.800 0.056 0.000 2.124 489 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 489 Q C 2.089 178.107 176.000 0.030 0.000 0.977 489 Q CA 1.219 57.048 55.803 0.043 0.000 0.850 489 Q CB -0.486 28.267 28.738 0.024 0.000 0.901 489 Q HN 0.481 nan 8.270 nan 0.000 0.429 490 R N -0.144 120.362 120.500 0.010 0.000 2.090 490 R HA -0.038 4.303 4.340 0.002 0.000 0.228 490 R C 1.566 177.699 176.300 -0.278 0.000 1.110 490 R CA 0.936 56.935 56.100 -0.169 0.000 0.973 490 R CB 0.015 30.144 30.300 -0.285 0.000 0.869 490 R HN 0.220 nan 8.270 nan 0.000 0.440 491 F N -0.457 119.598 119.950 0.174 0.000 2.749 491 F HA 0.295 4.823 4.527 0.002 0.000 0.300 491 F C 1.093 176.990 175.800 0.161 0.000 1.103 491 F CA 0.541 58.639 58.000 0.164 0.000 1.342 491 F CB 0.654 39.745 39.000 0.152 0.000 1.098 491 F HN 0.204 nan 8.300 nan 0.000 0.586 492 G N 0.979 109.959 108.800 0.299 0.000 2.662 492 G HA2 -0.197 3.764 3.960 0.002 0.000 0.686 492 G HA3 -0.197 3.764 3.960 0.002 0.000 0.686 492 G C 0.333 175.392 174.900 0.266 0.000 1.271 492 G CA -0.591 44.639 45.100 0.216 0.000 0.816 492 G HN 0.313 nan 8.290 nan 0.000 0.608 493 R N 0.009 120.611 120.500 0.171 0.000 2.276 493 R HA 0.214 4.555 4.340 0.002 0.000 0.196 493 R C 1.959 178.350 176.300 0.153 0.000 0.961 493 R CA 0.915 57.109 56.100 0.158 0.000 1.024 493 R CB 0.245 30.598 30.300 0.087 0.000 0.940 493 R HN 0.419 nan 8.270 nan 0.000 0.480 494 K N 1.445 121.923 120.400 0.129 0.000 2.426 494 K HA 0.163 4.484 4.320 0.002 0.000 0.193 494 K C 0.083 176.724 176.600 0.068 0.000 1.028 494 K CA 0.060 56.399 56.287 0.087 0.000 1.047 494 K CB 0.364 32.904 32.500 0.066 0.000 0.821 494 K HN 0.165 nan 8.250 nan 0.000 0.513 495 A N 0.932 123.803 122.820 0.085 0.000 2.293 495 A HA 0.384 4.705 4.320 0.002 0.000 0.302 495 A C -0.377 177.140 177.584 -0.111 0.000 1.119 495 A CA -0.678 51.312 52.037 -0.079 0.000 0.823 495 A CB 0.904 19.766 19.000 -0.231 0.000 1.097 495 A HN 0.112 nan 8.150 nan 0.000 0.491 496 V N 0.276 120.049 119.914 -0.236 0.000 2.370 496 V HA 0.654 4.775 4.120 0.002 0.000 0.279 496 V C -1.120 174.740 176.094 -0.391 0.000 1.029 496 V CA -0.650 61.548 62.300 -0.170 0.000 0.870 496 V CB -0.079 31.664 31.823 -0.133 0.000 0.984 496 V HN 0.601 nan 8.190 nan 0.000 0.451 497 Y N 3.476 123.656 120.300 -0.199 0.000 2.334 497 Y HA 0.746 5.297 4.550 0.002 0.000 0.328 497 Y C 0.323 176.058 175.900 -0.274 0.000 1.130 497 Y CA -0.858 57.082 58.100 -0.265 0.000 1.163 497 Y CB 2.045 40.384 38.460 -0.203 0.000 1.207 497 Y HN 0.590 nan 8.280 nan 0.000 0.471 498 V N 3.499 123.268 119.914 -0.242 0.000 2.482 498 V HA 0.332 4.453 4.120 0.002 0.000 0.295 498 V C -0.782 175.195 176.094 -0.195 0.000 1.026 498 V CA -0.981 61.198 62.300 -0.201 0.000 0.856 498 V CB 1.520 33.169 31.823 -0.291 0.000 1.001 498 V HN 0.503 nan 8.190 nan 0.000 0.424 499 V N 6.450 126.295 119.914 -0.115 0.000 2.364 499 V HA 0.449 4.570 4.120 0.002 0.000 0.272 499 V C 0.001 176.000 176.094 -0.159 0.000 1.036 499 V CA -0.142 62.090 62.300 -0.113 0.000 0.880 499 V CB 1.218 33.033 31.823 -0.013 0.000 0.991 499 V HN 0.687 nan 8.190 nan 0.000 0.460 500 I N 4.717 125.148 120.570 -0.232 0.000 2.354 500 I HA 0.821 4.992 4.170 0.002 0.000 0.292 500 I C 0.673 176.764 176.117 -0.045 0.000 0.989 500 I CA 0.058 61.160 61.300 -0.330 0.000 1.188 500 I CB 1.628 39.208 38.000 -0.700 0.000 1.342 500 I HN 0.757 nan 8.210 nan 0.000 0.457 501 G N 4.226 113.013 108.800 -0.022 0.000 2.523 501 G HA2 0.177 4.138 3.960 0.002 0.000 0.291 501 G HA3 0.177 4.138 3.960 0.002 0.000 0.291 501 G C -0.527 174.573 174.900 0.332 0.000 1.450 501 G CA -0.388 44.872 45.100 0.267 0.000 0.790 501 G HN 0.604 nan 8.290 nan 0.000 0.496 502 D N -0.769 119.836 120.400 0.342 0.000 2.388 502 D HA 0.176 4.818 4.640 0.002 0.000 0.208 502 D C 1.081 177.553 176.300 0.287 0.000 1.035 502 D CA 0.619 54.808 54.000 0.316 0.000 0.875 502 D CB 0.725 41.692 40.800 0.279 0.000 0.984 502 D HN 0.670 nan 8.370 nan 0.000 0.508 503 G N 1.078 110.044 108.800 0.277 0.000 2.462 503 G HA2 0.393 4.354 3.960 0.002 0.000 0.319 503 G HA3 0.393 4.354 3.960 0.002 0.000 0.319 503 G C 1.312 176.306 174.900 0.157 0.000 1.171 503 G CA -0.066 45.151 45.100 0.195 0.000 0.920 503 G HN 0.038 nan 8.290 nan 0.000 0.499 504 V N -1.099 118.864 119.914 0.081 0.000 2.358 504 V HA -0.091 4.030 4.120 0.002 0.000 0.246 504 V C 2.140 178.225 176.094 -0.016 0.000 1.047 504 V CA 2.372 64.678 62.300 0.011 0.000 1.035 504 V CB -0.973 30.854 31.823 0.007 0.000 0.658 504 V HN 0.844 nan 8.190 nan 0.000 0.452 505 E N 1.229 121.439 120.200 0.017 0.000 2.048 505 E HA -0.337 4.015 4.350 0.002 0.000 0.202 505 E C 2.235 178.838 176.600 0.005 0.000 1.021 505 E CA 2.597 58.995 56.400 -0.003 0.000 0.825 505 E CB -0.257 29.444 29.700 0.001 0.000 0.756 505 E HN 0.905 nan 8.360 nan 0.000 0.454 506 E N 0.293 120.551 120.200 0.097 0.000 2.097 506 E HA -0.267 4.084 4.350 0.002 0.000 0.196 506 E C 2.176 178.875 176.600 0.165 0.000 1.000 506 E CA 1.422 57.993 56.400 0.286 0.000 0.804 506 E CB -0.312 29.649 29.700 0.436 0.000 0.740 506 E HN 0.398 nan 8.360 nan 0.000 0.454 507 E N 0.961 121.000 120.200 -0.268 0.000 2.072 507 E HA -0.265 4.086 4.350 0.002 0.000 0.191 507 E C 2.283 178.651 176.600 -0.387 0.000 0.985 507 E CA 1.178 56.997 56.400 -0.969 0.000 0.801 507 E CB 0.065 29.043 29.700 -1.202 0.000 0.750 507 E HN 0.111 nan 8.360 nan 0.000 0.452 508 Q N 0.176 119.868 119.800 -0.179 0.000 2.124 508 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 508 Q C 1.972 177.981 176.000 0.015 0.000 0.977 508 Q CA 2.088 57.847 55.803 -0.074 0.000 0.850 508 Q CB -0.755 27.954 28.738 -0.048 0.000 0.901 508 Q HN 0.331 nan 8.270 nan 0.000 0.429 509 G N -0.258 108.579 108.800 0.063 0.000 2.422 509 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 509 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 509 G C 1.450 176.548 174.900 0.329 0.000 1.140 509 G CA 0.756 45.953 45.100 0.161 0.000 0.775 509 G HN 0.517 nan 8.290 nan 0.000 0.545 510 A N 0.739 123.724 122.820 0.275 0.000 1.969 510 A HA 0.060 4.381 4.320 0.002 0.000 0.218 510 A C 2.293 179.957 177.584 0.133 0.000 1.169 510 A CA 1.776 53.921 52.037 0.180 0.000 0.635 510 A CB -0.244 18.851 19.000 0.158 0.000 0.810 510 A HN 0.381 nan 8.150 nan 0.000 0.445 511 K N -0.171 120.275 120.400 0.076 0.000 2.025 511 K HA -0.087 4.234 4.320 0.002 0.000 0.207 511 K C 1.940 178.588 176.600 0.079 0.000 1.049 511 K CA 1.505 57.823 56.287 0.051 0.000 0.933 511 K CB -0.176 32.325 32.500 0.002 0.000 0.714 511 K HN 0.326 nan 8.250 nan 0.000 0.438 512 K N 0.096 120.570 120.400 0.124 0.000 2.281 512 K HA -0.152 4.169 4.320 0.002 0.000 0.203 512 K C 0.914 177.515 176.600 0.001 0.000 1.046 512 K CA 1.250 57.589 56.287 0.088 0.000 0.938 512 K CB -0.047 32.540 32.500 0.145 0.000 0.737 512 K HN 0.257 nan 8.250 nan 0.000 0.458 513 H N -0.566 118.521 119.070 0.028 0.000 2.674 513 H HA 0.223 4.780 4.556 0.002 0.000 0.274 513 H C -0.572 174.749 175.328 -0.013 0.000 1.121 513 H CA -0.453 55.598 56.048 0.004 0.000 1.132 513 H CB 0.372 30.138 29.762 0.006 0.000 1.606 513 H HN 0.105 nan 8.280 nan 0.000 0.558 514 N N 1.041 119.794 118.700 0.088 0.000 2.725 514 N HA -0.189 4.552 4.740 0.002 0.000 0.251 514 N C -0.790 174.754 175.510 0.058 0.000 1.031 514 N CA 0.711 53.793 53.050 0.054 0.000 0.720 514 N CB -1.223 37.279 38.487 0.026 0.000 0.930 514 N HN 0.481 nan 8.380 nan 0.000 0.543 515 M N 0.949 120.591 119.600 0.070 0.000 2.149 515 M HA 0.293 4.774 4.480 0.002 0.000 0.342 515 M C -1.988 174.359 176.300 0.078 0.000 1.068 515 M CA -1.544 53.785 55.300 0.048 0.000 0.991 515 M CB 1.507 34.094 32.600 -0.021 0.000 1.596 515 M HN -0.181 nan 8.290 nan 0.000 0.439 516 P HA -0.036 nan 4.420 nan 0.000 0.265 516 P C -1.243 176.149 177.300 0.154 0.000 1.187 516 P CA 0.301 63.454 63.100 0.088 0.000 0.766 516 P CB 0.381 32.108 31.700 0.045 0.000 0.820 517 F N 3.380 123.336 119.950 0.009 0.000 2.482 517 F HA 0.491 5.019 4.527 0.002 0.000 0.331 517 F C -1.055 174.785 175.800 0.067 0.000 1.115 517 F CA -0.712 57.311 58.000 0.038 0.000 0.955 517 F CB 1.162 40.183 39.000 0.036 0.000 1.136 517 F HN 0.300 nan 8.300 nan 0.000 0.452 518 W N 9.295 130.098 121.300 -0.827 0.000 2.338 518 W HA 0.406 5.067 4.660 0.001 0.000 0.315 518 W C -0.746 175.255 176.519 -0.863 0.000 1.005 518 W CA -0.918 56.059 57.345 -0.613 0.000 1.380 518 W CB 0.954 30.177 29.460 -0.396 0.000 1.235 518 W HN 0.592 nan 8.180 nan 0.000 0.409 519 R N 4.777 125.023 120.500 -0.424 0.000 2.490 519 R HA 0.417 4.758 4.340 0.002 0.000 0.280 519 R C -0.594 175.801 176.300 0.157 0.000 1.077 519 R CA 0.020 56.054 56.100 -0.110 0.000 1.065 519 R CB 0.661 31.085 30.300 0.206 0.000 1.003 519 R HN 0.506 nan 8.270 nan 0.000 0.470 520 I N 3.073 123.767 120.570 0.206 0.000 2.410 520 I HA 0.142 4.313 4.170 0.002 0.000 0.286 520 I C 0.114 176.429 176.117 0.329 0.000 1.009 520 I CA -0.157 61.306 61.300 0.272 0.000 1.111 520 I CB 2.198 40.364 38.000 0.277 0.000 1.262 520 I HN 0.704 nan 8.210 nan 0.000 0.443 521 S N 3.488 119.382 115.700 0.324 0.000 2.589 521 S HA 0.205 4.676 4.470 0.002 0.000 0.235 521 S C -0.034 174.864 174.600 0.496 0.000 1.051 521 S CA -0.316 58.098 58.200 0.357 0.000 0.978 521 S CB 0.425 63.773 63.200 0.247 0.000 0.929 521 S HN 0.828 nan 8.310 nan 0.000 0.523 522 C N -0.776 118.798 119.300 0.457 0.000 3.284 522 C HA 0.599 5.060 4.460 0.002 0.000 0.348 522 C C 1.006 175.991 174.990 -0.009 0.000 1.448 522 C CA -0.914 58.398 59.018 0.490 0.000 1.223 522 C CB -0.053 27.955 27.740 0.447 0.000 1.588 522 C HN 0.332 nan 8.230 nan 0.000 0.451 523 H N 0.879 119.862 119.070 -0.145 0.000 2.353 523 H HA -0.006 4.552 4.556 0.003 0.000 0.298 523 H C 2.312 177.451 175.328 -0.316 0.000 1.103 523 H CA 2.853 58.642 56.048 -0.432 0.000 1.293 523 H CB -0.497 29.091 29.762 -0.290 0.000 1.372 523 H HN 0.865 nan 8.280 nan 0.000 0.501 524 A N 1.003 123.826 122.820 0.006 0.000 1.948 524 A HA -0.248 4.073 4.320 0.002 0.000 0.220 524 A C 1.837 179.438 177.584 0.028 0.000 1.177 524 A CA 2.125 54.163 52.037 0.002 0.000 0.636 524 A CB -0.406 18.630 19.000 0.059 0.000 0.815 524 A HN 0.396 nan 8.150 nan 0.000 0.449 525 D N -0.120 120.316 120.400 0.060 0.000 2.144 525 D HA -0.082 4.559 4.640 0.002 0.000 0.200 525 D C 1.899 178.259 176.300 0.100 0.000 0.978 525 D CA 0.998 55.095 54.000 0.162 0.000 0.833 525 D CB -0.297 40.629 40.800 0.209 0.000 0.961 525 D HN 0.494 nan 8.370 nan 0.000 0.470 526 L N 0.573 121.747 121.223 -0.082 0.000 2.156 526 L HA -0.125 4.216 4.340 0.002 0.000 0.208 526 L C 2.382 179.181 176.870 -0.118 0.000 1.095 526 L CA 0.765 55.522 54.840 -0.138 0.000 0.770 526 L CB -0.191 41.713 42.059 -0.258 0.000 0.914 526 L HN -0.068 nan 8.230 nan 0.000 0.439 527 E N 0.914 121.043 120.200 -0.120 0.000 2.106 527 E HA -0.169 4.182 4.350 0.002 0.000 0.192 527 E C 2.100 178.716 176.600 0.025 0.000 0.984 527 E CA 1.460 57.810 56.400 -0.084 0.000 0.806 527 E CB -0.060 29.567 29.700 -0.122 0.000 0.750 527 E HN 0.324 nan 8.360 nan 0.000 0.458 528 A N 0.591 123.476 122.820 0.109 0.000 1.930 528 A HA -0.085 4.236 4.320 0.002 0.000 0.217 528 A C 2.192 179.917 177.584 0.234 0.000 1.175 528 A CA 1.445 53.635 52.037 0.256 0.000 0.627 528 A CB -0.786 18.438 19.000 0.373 0.000 0.815 528 A HN 0.392 nan 8.150 nan 0.000 0.443 529 L N -0.186 121.003 121.223 -0.056 0.000 2.046 529 L HA -0.100 4.241 4.340 0.002 0.000 0.208 529 L C 2.417 179.105 176.870 -0.304 0.000 1.077 529 L CA 2.206 56.663 54.840 -0.637 0.000 0.747 529 L CB -0.614 40.872 42.059 -0.956 0.000 0.896 529 L HN 0.422 nan 8.230 nan 0.000 0.432 530 R N -1.400 119.005 120.500 -0.158 0.000 2.091 530 R HA -0.244 4.097 4.340 0.002 0.000 0.238 530 R C 2.427 178.725 176.300 -0.004 0.000 1.136 530 R CA 1.962 58.002 56.100 -0.099 0.000 0.959 530 R CB -0.553 29.705 30.300 -0.070 0.000 0.856 530 R HN 0.653 nan 8.270 nan 0.000 0.437 531 H N -0.771 118.264 119.070 -0.057 0.000 2.353 531 H HA -0.102 4.455 4.556 0.002 0.000 0.300 531 H C 1.864 177.186 175.328 -0.010 0.000 1.090 531 H CA 1.260 57.297 56.048 -0.018 0.000 1.327 531 H CB 0.094 29.869 29.762 0.021 0.000 1.383 531 H HN 0.378 nan 8.280 nan 0.000 0.508 532 A N 0.780 123.658 122.820 0.097 0.000 1.933 532 A HA -0.119 4.202 4.320 0.002 0.000 0.218 532 A C 2.447 180.028 177.584 -0.005 0.000 1.175 532 A CA 1.110 53.171 52.037 0.040 0.000 0.628 532 A CB -0.726 18.357 19.000 0.139 0.000 0.814 532 A HN 0.442 nan 8.150 nan 0.000 0.444 533 L N -0.184 121.002 121.223 -0.061 0.000 2.191 533 L HA -0.202 4.139 4.340 0.002 0.000 0.212 533 L C 2.501 179.297 176.870 -0.123 0.000 1.103 533 L CA 1.741 56.514 54.840 -0.111 0.000 0.769 533 L CB -0.428 41.511 42.059 -0.199 0.000 0.908 533 L HN 0.748 nan 8.230 nan 0.000 0.438 534 E N -0.288 119.868 120.200 -0.074 0.000 2.474 534 E HA -0.049 4.302 4.350 0.002 0.000 0.194 534 E C 1.777 178.305 176.600 -0.120 0.000 1.041 534 E CA 0.220 56.558 56.400 -0.104 0.000 0.874 534 E CB 0.062 29.741 29.700 -0.035 0.000 0.914 534 E HN 0.496 nan 8.360 nan 0.000 0.498 535 L N 0.631 121.819 121.223 -0.059 0.000 2.554 535 L HA 0.235 4.576 4.340 0.002 0.000 0.225 535 L C 1.020 177.867 176.870 -0.039 0.000 1.104 535 L CA 0.051 54.895 54.840 0.007 0.000 0.866 535 L CB 0.182 42.272 42.059 0.051 0.000 1.047 535 L HN 0.162 nan 8.230 nan 0.000 0.468 536 E N 0.254 120.335 120.200 -0.199 0.000 2.166 536 E HA 0.282 4.633 4.350 0.002 0.000 0.275 536 E C -1.557 174.832 176.600 -0.352 0.000 0.941 536 E CA -0.692 55.629 56.400 -0.131 0.000 0.784 536 E CB 1.060 30.736 29.700 -0.041 0.000 1.115 536 E HN 0.005 nan 8.360 nan 0.000 0.399 537 Y N 4.111 124.424 120.300 0.021 0.000 2.328 537 Y HA 0.352 4.903 4.550 0.002 0.000 0.333 537 Y C 0.005 175.918 175.900 0.021 0.000 0.958 537 Y CA -0.631 57.477 58.100 0.013 0.000 1.167 537 Y CB 0.992 39.460 38.460 0.014 0.000 1.151 537 Y HN 0.362 nan 8.280 nan 0.000 0.470 538 L N 0.000 121.281 121.223 0.097 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.891 54.840 0.085 0.000 0.813 538 L CB 0.000 42.078 42.059 0.031 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502