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_C 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 0.000 174.539 174.600 -0.101 0.000 1.055 265 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 265 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 266 H N 1.519 120.603 119.070 0.023 0.000 2.689 266 H HA 0.456 5.014 4.556 0.003 0.000 0.346 266 H C -0.163 175.177 175.328 0.019 0.000 1.037 266 H CA -0.712 55.351 56.048 0.024 0.000 1.234 266 H CB 1.390 31.169 29.762 0.028 0.000 1.572 266 H HN 0.482 nan 8.280 nan 0.000 0.524 267 M N 3.054 122.753 119.600 0.165 0.000 2.239 267 M HA 0.125 4.606 4.480 0.003 0.000 0.348 267 M C -0.776 175.543 176.300 0.031 0.000 1.239 267 M CA 0.588 55.931 55.300 0.071 0.000 1.114 267 M CB 0.370 32.999 32.600 0.049 0.000 1.641 267 M HN 0.644 nan 8.290 nan 0.000 0.453 268 E N 4.566 124.762 120.200 -0.007 0.000 2.199 268 E HA 0.470 4.822 4.350 0.003 0.000 0.269 268 E C -1.280 175.233 176.600 -0.145 0.000 0.899 268 E CA -0.759 55.611 56.400 -0.050 0.000 0.772 268 E CB 1.903 31.589 29.700 -0.023 0.000 1.155 268 E HN 0.649 nan 8.360 nan 0.000 0.408 269 R N 1.321 121.716 120.500 -0.175 0.000 2.599 269 R HA 0.561 4.903 4.340 0.003 0.000 0.295 269 R C -1.044 175.006 176.300 -0.417 0.000 0.963 269 R CA -0.892 54.998 56.100 -0.349 0.000 0.883 269 R CB 1.970 32.064 30.300 -0.343 0.000 1.171 269 R HN 0.188 nan 8.270 nan 0.000 0.450 270 V N 3.907 123.413 119.914 -0.679 0.000 2.444 270 V HA 0.389 4.510 4.120 0.003 0.000 0.294 270 V C -0.988 174.781 176.094 -0.541 0.000 1.022 270 V CA -0.684 61.254 62.300 -0.604 0.000 0.850 270 V CB 1.253 32.518 31.823 -0.930 0.000 0.992 270 V HN 0.546 nan 8.190 nan 0.000 0.426 271 F N 3.966 123.795 119.950 -0.203 0.000 2.361 271 F HA 0.434 4.962 4.527 0.003 0.000 0.364 271 F C 0.350 176.110 175.800 -0.066 0.000 1.120 271 F CA -0.719 57.168 58.000 -0.188 0.000 1.102 271 F CB 1.498 40.402 39.000 -0.160 0.000 1.183 271 F HN 0.184 nan 8.300 nan 0.000 0.476 272 V N 3.997 123.895 119.914 -0.027 0.000 2.299 272 V HA 0.076 4.197 4.120 0.003 0.000 0.255 272 V C -0.312 175.836 176.094 0.090 0.000 1.100 272 V CA -0.955 61.375 62.300 0.050 0.000 0.938 272 V CB -0.903 30.823 31.823 -0.162 0.000 1.139 272 V HN 0.607 nan 8.190 nan 0.000 0.490 273 W N 2.393 123.804 121.300 0.185 0.000 2.161 273 W HA 0.436 5.097 4.660 0.002 0.000 0.344 273 W C 0.506 177.122 176.519 0.162 0.000 1.262 273 W CA -0.055 57.399 57.345 0.182 0.000 1.270 273 W CB 0.488 30.100 29.460 0.253 0.000 1.126 273 W HN 0.496 nan 8.180 nan 0.000 0.598 274 D N 0.390 121.061 120.400 0.452 0.000 2.326 274 D HA 0.270 4.911 4.640 0.003 0.000 0.251 274 D C 0.063 176.519 176.300 0.260 0.000 1.023 274 D CA -0.510 53.678 54.000 0.313 0.000 0.966 274 D CB 1.648 42.623 40.800 0.292 0.000 1.156 274 D HN 0.199 nan 8.370 nan 0.000 0.494 275 L N 0.875 122.174 121.223 0.127 0.000 2.416 275 L HA 0.348 4.690 4.340 0.003 0.000 0.188 275 L C -0.212 176.646 176.870 -0.020 0.000 1.145 275 L CA 0.812 55.664 54.840 0.020 0.000 0.826 275 L CB -0.342 41.678 42.059 -0.065 0.000 1.064 275 L HN 0.451 nan 8.230 nan 0.000 0.490 276 D N 1.631 122.003 120.400 -0.046 0.000 2.417 276 D HA 0.050 4.692 4.640 0.003 0.000 0.250 276 D C 0.047 176.324 176.300 -0.038 0.000 1.166 276 D CA 0.339 54.270 54.000 -0.114 0.000 0.881 276 D CB 1.038 41.746 40.800 -0.153 0.000 1.164 276 D HN 0.219 nan 8.370 nan 0.000 0.467 277 E N 0.255 120.377 120.200 -0.131 0.000 3.170 277 E HA -0.197 4.155 4.350 0.003 0.000 0.284 277 E C 0.399 177.028 176.600 0.048 0.000 0.967 277 E CA 1.270 57.584 56.400 -0.144 0.000 0.919 277 E CB -1.367 28.302 29.700 -0.052 0.000 1.469 277 E HN 0.515 nan 8.360 nan 0.000 0.444 278 T N -2.026 112.628 114.554 0.167 0.000 3.272 278 T HA 0.364 4.715 4.350 0.003 0.000 0.247 278 T C 1.665 176.681 174.700 0.526 0.000 0.990 278 T CA 0.487 62.825 62.100 0.396 0.000 1.213 278 T CB 0.145 69.241 68.868 0.380 0.000 1.124 278 T HN 0.074 nan 8.240 nan 0.000 0.401 279 I N 1.488 122.247 120.570 0.314 0.000 2.628 279 I HA 0.290 4.462 4.170 0.003 0.000 0.255 279 I C 0.772 176.985 176.117 0.160 0.000 1.119 279 I CA 0.581 62.007 61.300 0.210 0.000 1.448 279 I CB 0.269 38.278 38.000 0.015 0.000 1.133 279 I HN 0.292 nan 8.210 nan 0.000 0.438 280 I N -1.878 118.633 120.570 -0.098 0.000 3.023 280 I HA 0.459 4.630 4.170 0.003 0.000 0.312 280 I C -0.917 174.916 176.117 -0.474 0.000 1.056 280 I CA -0.818 60.274 61.300 -0.346 0.000 1.033 280 I CB 2.595 40.074 38.000 -0.869 0.000 1.233 280 I HN -0.258 nan 8.210 nan 0.000 0.462 281 I N 3.512 123.784 120.570 -0.496 0.000 2.411 281 I HA 0.342 4.513 4.170 0.003 0.000 0.284 281 I C -0.725 175.262 176.117 -0.216 0.000 1.012 281 I CA -0.002 60.978 61.300 -0.533 0.000 1.119 281 I CB 1.285 38.787 38.000 -0.831 0.000 1.261 281 I HN 0.847 nan 8.210 nan 0.000 0.448 282 F N 5.917 125.662 119.950 -0.342 0.000 1.832 282 F HA 0.190 4.718 4.527 0.002 0.000 0.236 282 F C 1.946 177.698 175.800 -0.081 0.000 1.180 282 F CA 0.755 58.635 58.000 -0.199 0.000 1.297 282 F CB 0.026 38.861 39.000 -0.275 0.000 1.748 282 F HN 0.503 nan 8.300 nan 0.000 0.453 283 H N -0.257 118.536 119.070 -0.461 0.000 2.390 283 H HA -0.130 4.428 4.556 0.002 0.000 0.298 283 H C 2.045 177.199 175.328 -0.289 0.000 1.106 283 H CA 1.332 57.093 56.048 -0.479 0.000 1.297 283 H CB -0.069 29.564 29.762 -0.215 0.000 1.375 283 H HN 0.218 nan 8.280 nan 0.000 0.509 284 S N 0.378 116.033 115.700 -0.074 0.000 2.419 284 S HA -0.100 4.372 4.470 0.003 0.000 0.233 284 S C 2.073 176.664 174.600 -0.015 0.000 1.016 284 S CA 0.672 58.860 58.200 -0.019 0.000 0.974 284 S CB -0.072 63.134 63.200 0.010 0.000 0.786 284 S HN 0.298 nan 8.310 nan 0.000 0.492 285 L N 0.571 121.734 121.223 -0.100 0.000 2.156 285 L HA 0.000 4.342 4.340 0.003 0.000 0.208 285 L C 1.988 178.821 176.870 -0.061 0.000 1.095 285 L CA 0.854 55.658 54.840 -0.061 0.000 0.770 285 L CB -0.480 41.533 42.059 -0.077 0.000 0.914 285 L HN 0.302 nan 8.230 nan 0.000 0.439 286 L N -0.518 120.625 121.223 -0.132 0.000 2.179 286 L HA -0.088 4.254 4.340 0.003 0.000 0.208 286 L C 2.599 179.431 176.870 -0.062 0.000 1.096 286 L CA 1.532 56.304 54.840 -0.113 0.000 0.779 286 L CB -0.720 41.224 42.059 -0.191 0.000 0.922 286 L HN 0.395 nan 8.230 nan 0.000 0.443 287 T N -3.947 110.579 114.554 -0.048 0.000 3.100 287 T HA 0.183 4.535 4.350 0.003 0.000 0.253 287 T C 1.531 176.234 174.700 0.005 0.000 1.118 287 T CA 0.518 62.604 62.100 -0.022 0.000 1.058 287 T CB 0.467 69.324 68.868 -0.018 0.000 0.953 287 T HN 0.445 nan 8.240 nan 0.000 0.515 288 G N 1.340 110.154 108.800 0.023 0.000 2.184 288 G HA2 -0.377 3.584 3.960 0.003 0.000 0.264 288 G HA3 -0.377 3.584 3.960 0.003 0.000 0.264 288 G C 1.126 176.063 174.900 0.063 0.000 0.975 288 G CA 1.269 46.398 45.100 0.048 0.000 0.642 288 G HN 0.966 nan 8.290 nan 0.000 0.536 289 T N -2.443 112.149 114.554 0.064 0.000 2.777 289 T HA 0.018 4.370 4.350 0.003 0.000 0.266 289 T C 1.976 176.728 174.700 0.086 0.000 1.040 289 T CA 1.689 63.821 62.100 0.053 0.000 1.141 289 T CB -0.271 68.624 68.868 0.044 0.000 0.868 289 T HN 0.640 nan 8.240 nan 0.000 0.444 290 F N 2.622 122.594 119.950 0.037 0.000 2.075 290 F HA 0.100 4.629 4.527 0.003 0.000 0.297 290 F C 2.781 178.692 175.800 0.185 0.000 1.113 290 F CA 1.384 59.465 58.000 0.136 0.000 1.218 290 F CB -0.823 38.227 39.000 0.083 0.000 0.984 290 F HN 0.274 nan 8.300 nan 0.000 0.472 291 A N -1.049 121.972 122.820 0.334 0.000 1.940 291 A HA -0.227 4.095 4.320 0.003 0.000 0.219 291 A C 2.315 179.944 177.584 0.075 0.000 1.176 291 A CA 2.005 54.178 52.037 0.226 0.000 0.631 291 A CB -1.415 17.693 19.000 0.180 0.000 0.814 291 A HN 0.480 nan 8.150 nan 0.000 0.446 292 S N -0.698 115.019 115.700 0.029 0.000 2.356 292 S HA -0.210 4.261 4.470 0.003 0.000 0.223 292 S C 2.237 176.767 174.600 -0.116 0.000 1.032 292 S CA 1.585 59.768 58.200 -0.028 0.000 1.005 292 S CB -0.366 62.820 63.200 -0.024 0.000 0.867 292 S HN 0.636 nan 8.310 nan 0.000 0.449 293 R N -1.020 119.344 120.500 -0.226 0.000 2.081 293 R HA -0.057 4.284 4.340 0.003 0.000 0.235 293 R C 0.990 176.908 176.300 -0.636 0.000 1.131 293 R CA 1.716 57.530 56.100 -0.476 0.000 0.960 293 R CB -0.256 29.627 30.300 -0.695 0.000 0.856 293 R HN 0.583 nan 8.270 nan 0.000 0.436 294 Y N -0.705 119.446 120.300 -0.249 0.000 2.524 294 Y HA 0.329 4.879 4.550 0.001 0.000 0.266 294 Y C 0.866 176.721 175.900 -0.076 0.000 1.180 294 Y CA 0.071 58.056 58.100 -0.192 0.000 1.244 294 Y CB 1.099 39.363 38.460 -0.328 0.000 1.125 294 Y HN 0.300 nan 8.280 nan 0.000 0.524 295 G N 1.218 110.034 108.800 0.028 0.000 2.314 295 G HA2 -0.244 3.717 3.960 0.003 0.000 0.292 295 G HA3 -0.244 3.717 3.960 0.003 0.000 0.292 295 G C -0.090 174.859 174.900 0.081 0.000 1.059 295 G CA -0.139 44.988 45.100 0.045 0.000 0.982 295 G HN 0.093 nan 8.290 nan 0.000 0.505 296 K N -0.259 120.207 120.400 0.110 0.000 2.211 296 K HA 0.453 4.774 4.320 0.003 0.000 0.237 296 K C -0.090 176.567 176.600 0.094 0.000 1.002 296 K CA -1.084 55.279 56.287 0.127 0.000 0.885 296 K CB 0.999 33.622 32.500 0.204 0.000 1.136 296 K HN 0.253 nan 8.250 nan 0.000 0.448 297 D N 0.620 121.069 120.400 0.082 0.000 2.371 297 D HA -0.013 4.628 4.640 0.003 0.000 0.256 297 D C 1.104 177.443 176.300 0.066 0.000 1.193 297 D CA 0.165 54.201 54.000 0.061 0.000 0.881 297 D CB 0.872 41.702 40.800 0.049 0.000 1.143 297 D HN 0.527 nan 8.370 nan 0.000 0.473 298 T N 0.081 114.667 114.554 0.054 0.000 2.746 298 T HA -0.194 4.157 4.350 0.003 0.000 0.267 298 T C 1.806 176.530 174.700 0.041 0.000 1.039 298 T CA 1.459 63.590 62.100 0.051 0.000 1.142 298 T CB -0.545 68.345 68.868 0.038 0.000 0.866 298 T HN 0.378 nan 8.240 nan 0.000 0.444 299 T N 1.974 116.548 114.554 0.034 0.000 2.746 299 T HA -0.099 4.253 4.350 0.003 0.000 0.267 299 T C 2.228 176.946 174.700 0.030 0.000 1.039 299 T CA 1.929 64.046 62.100 0.028 0.000 1.142 299 T CB -0.953 67.930 68.868 0.024 0.000 0.866 299 T HN 0.538 nan 8.240 nan 0.000 0.444 300 T N 1.432 116.007 114.554 0.036 0.000 2.777 300 T HA -0.100 4.251 4.350 0.003 0.000 0.266 300 T C 2.304 177.028 174.700 0.039 0.000 1.040 300 T CA 1.364 63.485 62.100 0.036 0.000 1.141 300 T CB -0.501 68.392 68.868 0.041 0.000 0.868 300 T HN 0.375 nan 8.240 nan 0.000 0.444 301 S N 0.646 116.377 115.700 0.051 0.000 2.359 301 S HA -0.153 4.319 4.470 0.003 0.000 0.222 301 S C 2.165 176.783 174.600 0.029 0.000 1.038 301 S CA 1.663 59.895 58.200 0.053 0.000 1.051 301 S CB -0.616 62.633 63.200 0.082 0.000 0.944 301 S HN 0.302 nan 8.310 nan 0.000 0.433 302 V N 2.441 122.369 119.914 0.024 0.000 2.343 302 V HA -0.121 4.000 4.120 0.003 0.000 0.247 302 V C 2.664 178.769 176.094 0.017 0.000 1.051 302 V CA 2.188 64.494 62.300 0.010 0.000 1.036 302 V CB -0.888 30.941 31.823 0.010 0.000 0.654 302 V HN 0.508 nan 8.190 nan 0.000 0.451 303 R N 0.290 120.804 120.500 0.024 0.000 2.080 303 R HA -0.166 4.175 4.340 0.003 0.000 0.236 303 R C 2.284 178.604 176.300 0.033 0.000 1.137 303 R CA 2.105 58.221 56.100 0.027 0.000 0.943 303 R CB -0.374 29.941 30.300 0.025 0.000 0.846 303 R HN 0.464 nan 8.270 nan 0.000 0.431 304 I N 0.336 120.926 120.570 0.033 0.000 2.226 304 I HA -0.179 3.993 4.170 0.003 0.000 0.245 304 I C 2.520 178.680 176.117 0.072 0.000 1.100 304 I CA 1.455 62.779 61.300 0.040 0.000 1.374 304 I CB -0.701 37.317 38.000 0.029 0.000 1.057 304 I HN 0.465 nan 8.210 nan 0.000 0.413 305 G N 1.101 109.937 108.800 0.059 0.000 2.440 305 G HA2 -0.197 3.764 3.960 0.003 0.000 0.218 305 G HA3 -0.197 3.764 3.960 0.003 0.000 0.218 305 G C 1.721 176.695 174.900 0.122 0.000 1.154 305 G CA 0.539 45.684 45.100 0.075 0.000 0.767 305 G HN 0.275 nan 8.290 nan 0.000 0.552 306 L N -0.432 120.832 121.223 0.067 0.000 2.156 306 L HA 0.056 4.398 4.340 0.003 0.000 0.208 306 L C 3.039 179.962 176.870 0.090 0.000 1.095 306 L CA 0.653 55.537 54.840 0.074 0.000 0.770 306 L CB -0.248 41.840 42.059 0.048 0.000 0.914 306 L HN 0.227 nan 8.230 nan 0.000 0.439 307 M N -1.300 118.346 119.600 0.077 0.000 2.132 307 M HA -0.237 4.245 4.480 0.003 0.000 0.263 307 M C 2.315 178.652 176.300 0.061 0.000 1.065 307 M CA 1.742 57.078 55.300 0.060 0.000 1.122 307 M CB -0.174 32.452 32.600 0.044 0.000 1.365 307 M HN 0.255 nan 8.290 nan 0.000 0.411 308 M N 0.405 120.064 119.600 0.098 0.000 2.200 308 M HA -0.152 4.330 4.480 0.003 0.000 0.265 308 M C 1.868 178.163 176.300 -0.009 0.000 1.066 308 M CA 1.779 57.108 55.300 0.048 0.000 1.127 308 M CB -0.352 32.312 32.600 0.107 0.000 1.379 308 M HN 0.228 nan 8.290 nan 0.000 0.420 309 E N -0.220 120.096 120.200 0.193 0.000 2.038 309 E HA -0.317 4.035 4.350 0.003 0.000 0.195 309 E C 1.884 178.429 176.600 -0.092 0.000 1.000 309 E CA 1.876 58.318 56.400 0.071 0.000 0.803 309 E CB -0.270 29.540 29.700 0.183 0.000 0.750 309 E HN 0.615 nan 8.360 nan 0.000 0.448 310 E N 0.548 120.763 120.200 0.026 0.000 2.068 310 E HA -0.250 4.101 4.350 0.003 0.000 0.207 310 E C 2.091 178.704 176.600 0.021 0.000 1.032 310 E CA 2.378 58.813 56.400 0.058 0.000 0.839 310 E CB -0.289 29.447 29.700 0.060 0.000 0.758 310 E HN 0.372 nan 8.360 nan 0.000 0.457 311 M N -0.385 119.200 119.600 -0.024 0.000 2.213 311 M HA -0.137 4.345 4.480 0.003 0.000 0.263 311 M C 2.301 178.535 176.300 -0.110 0.000 1.062 311 M CA 1.240 56.501 55.300 -0.065 0.000 1.105 311 M CB -0.372 32.184 32.600 -0.073 0.000 1.385 311 M HN 0.208 nan 8.290 nan 0.000 0.417 312 I N -0.361 120.106 120.570 -0.170 0.000 2.094 312 I HA -0.275 3.896 4.170 0.003 0.000 0.234 312 I C 2.239 178.324 176.117 -0.052 0.000 1.063 312 I CA 1.609 62.782 61.300 -0.212 0.000 1.328 312 I CB -0.528 37.222 38.000 -0.416 0.000 1.058 312 I HN 0.165 nan 8.210 nan 0.000 0.400 313 F N 0.673 120.567 119.950 -0.094 0.000 2.250 313 F HA -0.276 4.253 4.527 0.003 0.000 0.301 313 F C 2.548 178.328 175.800 -0.033 0.000 1.077 313 F CA 0.729 58.682 58.000 -0.080 0.000 1.348 313 F CB -0.375 38.641 39.000 0.027 0.000 1.040 313 F HN 0.296 nan 8.300 nan 0.000 0.509 314 N N 1.279 120.073 118.700 0.156 0.000 2.171 314 N HA -0.149 4.593 4.740 0.003 0.000 0.184 314 N C 1.974 177.508 175.510 0.039 0.000 1.021 314 N CA 0.728 53.829 53.050 0.084 0.000 0.854 314 N CB -0.135 38.381 38.487 0.049 0.000 0.994 314 N HN 0.365 nan 8.380 nan 0.000 0.426 315 L N 0.698 121.919 121.223 -0.003 0.000 2.141 315 L HA -0.047 4.294 4.340 0.003 0.000 0.209 315 L C 2.298 179.175 176.870 0.012 0.000 1.094 315 L CA 1.267 56.102 54.840 -0.008 0.000 0.763 315 L CB -0.339 41.629 42.059 -0.151 0.000 0.908 315 L HN 0.096 nan 8.230 nan 0.000 0.437 316 A N -0.102 122.705 122.820 -0.021 0.000 1.873 316 A HA -0.226 4.096 4.320 0.003 0.000 0.215 316 A C 1.894 179.506 177.584 0.047 0.000 1.186 316 A CA 1.880 53.892 52.037 -0.041 0.000 0.616 316 A CB -0.665 18.208 19.000 -0.213 0.000 0.823 316 A HN 0.500 nan 8.150 nan 0.000 0.442 317 D N -0.600 119.861 120.400 0.101 0.000 2.144 317 D HA -0.080 4.562 4.640 0.003 0.000 0.200 317 D C 1.906 178.170 176.300 -0.061 0.000 0.978 317 D CA 1.848 55.906 54.000 0.096 0.000 0.833 317 D CB -0.550 40.316 40.800 0.110 0.000 0.961 317 D HN 0.411 nan 8.370 nan 0.000 0.470 318 T N -0.618 113.865 114.554 -0.119 0.000 2.942 318 T HA -0.060 4.291 4.350 0.003 0.000 0.265 318 T C 0.899 175.208 174.700 -0.651 0.000 1.062 318 T CA 0.979 62.867 62.100 -0.352 0.000 1.139 318 T CB 0.025 68.669 68.868 -0.374 0.000 0.883 318 T HN 0.301 nan 8.240 nan 0.000 0.468 319 H N -1.089 117.791 119.070 -0.316 0.000 3.398 319 H HA 0.447 5.005 4.556 0.003 0.000 0.260 319 H C 0.588 175.580 175.328 -0.561 0.000 1.189 319 H CA -0.090 55.696 56.048 -0.435 0.000 1.145 319 H CB 0.482 30.038 29.762 -0.344 0.000 1.599 319 H HN 0.131 nan 8.280 nan 0.000 0.615 320 L N 0.117 121.126 121.223 -0.357 0.000 3.289 320 L HA 0.255 4.596 4.340 0.003 0.000 0.291 320 L C -0.440 176.323 176.870 -0.178 0.000 1.279 320 L CA -0.286 54.376 54.840 -0.296 0.000 1.025 320 L CB -0.098 41.906 42.059 -0.092 0.000 1.413 320 L HN 0.122 nan 8.230 nan 0.000 0.593 321 F N -1.603 118.287 119.950 -0.100 0.000 3.056 321 F HA -0.339 4.190 4.527 0.003 0.000 0.266 321 F C 1.597 177.405 175.800 0.012 0.000 0.957 321 F CA 0.177 58.118 58.000 -0.098 0.000 0.894 321 F CB -2.010 36.849 39.000 -0.236 0.000 0.832 321 F HN 0.185 nan 8.300 nan 0.000 0.745 322 F N 1.590 121.548 119.950 0.012 0.000 2.171 322 F HA -0.180 4.348 4.527 0.003 0.000 0.300 322 F C 2.183 178.011 175.800 0.046 0.000 1.090 322 F CA 2.223 60.236 58.000 0.022 0.000 1.293 322 F CB -0.375 38.623 39.000 -0.003 0.000 1.013 322 F HN 0.155 nan 8.300 nan 0.000 0.486 323 N N 0.166 118.866 118.700 0.000 0.000 2.520 323 N HA -0.140 4.602 4.740 0.003 0.000 0.185 323 N C 0.982 176.484 175.510 -0.014 0.000 1.068 323 N CA 1.131 54.128 53.050 -0.087 0.000 0.911 323 N CB -0.162 38.332 38.487 0.012 0.000 0.961 323 N HN 0.363 nan 8.380 nan 0.000 0.446 324 D N -0.329 120.124 120.400 0.088 0.000 2.369 324 D HA 0.110 4.752 4.640 0.003 0.000 0.231 324 D C 1.698 178.132 176.300 0.223 0.000 0.967 324 D CA 0.319 54.463 54.000 0.240 0.000 0.905 324 D CB 0.072 41.048 40.800 0.294 0.000 1.044 324 D HN 0.195 nan 8.370 nan 0.000 0.487 325 L N 1.047 122.329 121.223 0.098 0.000 2.591 325 L HA 0.134 4.476 4.340 0.003 0.000 0.228 325 L C 2.091 178.993 176.870 0.054 0.000 1.133 325 L CA 0.192 55.094 54.840 0.104 0.000 0.880 325 L CB -0.019 42.055 42.059 0.025 0.000 1.033 325 L HN 0.014 nan 8.230 nan 0.000 0.450 326 E N 1.482 121.548 120.200 -0.223 0.000 2.038 326 E HA -0.247 4.104 4.350 0.003 0.000 0.195 326 E C 0.308 176.855 176.600 -0.088 0.000 1.000 326 E CA 1.685 57.841 56.400 -0.407 0.000 0.803 326 E CB 0.134 29.286 29.700 -0.913 0.000 0.750 326 E HN 0.498 nan 8.360 nan 0.000 0.448 327 D N -1.341 119.036 120.400 -0.038 0.000 2.538 327 D HA 0.052 4.694 4.640 0.003 0.000 0.234 327 D C -0.208 176.154 176.300 0.104 0.000 1.191 327 D CA 0.068 54.086 54.000 0.030 0.000 0.828 327 D CB 0.161 40.967 40.800 0.010 0.000 0.981 327 D HN 0.230 nan 8.370 nan 0.000 0.490 328 C N -2.990 116.400 119.300 0.150 0.000 3.903 328 C HA 0.151 4.613 4.460 0.003 0.000 0.320 328 C C 0.104 175.225 174.990 0.218 0.000 2.651 328 C CA -0.991 58.148 59.018 0.202 0.000 1.535 328 C CB -0.746 27.172 27.740 0.297 0.000 3.119 328 C HN 0.037 nan 8.230 nan 0.000 0.398 329 D N 2.545 123.073 120.400 0.213 0.000 2.583 329 D HA 0.097 4.739 4.640 0.003 0.000 0.232 329 D C 0.408 176.806 176.300 0.163 0.000 1.128 329 D CA 1.512 55.663 54.000 0.251 0.000 0.859 329 D CB 0.933 41.877 40.800 0.242 0.000 1.169 329 D HN 0.495 nan 8.370 nan 0.000 0.481 330 Q N 1.416 121.278 119.800 0.103 0.000 2.308 330 Q HA 0.332 4.673 4.340 0.003 0.000 0.207 330 Q C 1.268 177.277 176.000 0.014 0.000 1.035 330 Q CA -0.287 55.491 55.803 -0.042 0.000 1.008 330 Q CB 0.831 29.369 28.738 -0.334 0.000 1.168 330 Q HN 0.451 nan 8.270 nan 0.000 0.565 331 I N -0.781 119.797 120.570 0.014 0.000 2.867 331 I HA 0.043 4.215 4.170 0.003 0.000 0.265 331 I C 0.493 176.644 176.117 0.057 0.000 1.162 331 I CA 0.337 61.683 61.300 0.076 0.000 1.471 331 I CB 0.348 38.421 38.000 0.122 0.000 1.123 331 I HN 0.422 nan 8.210 nan 0.000 0.440 332 H N -0.393 118.596 119.070 -0.136 0.000 2.961 332 H HA 0.178 4.736 4.556 0.003 0.000 0.371 332 H C 0.133 175.315 175.328 -0.244 0.000 1.190 332 H CA -0.387 55.517 56.048 -0.240 0.000 1.138 332 H CB 2.712 32.302 29.762 -0.285 0.000 1.816 332 H HN -0.215 nan 8.280 nan 0.000 0.551 333 V N 2.270 122.030 119.914 -0.256 0.000 2.490 333 V HA -0.151 3.971 4.120 0.003 0.000 0.250 333 V C 0.702 176.815 176.094 0.031 0.000 1.061 333 V CA 2.390 64.638 62.300 -0.087 0.000 1.064 333 V CB -0.118 31.630 31.823 -0.124 0.000 0.670 333 V HN 0.644 nan 8.190 nan 0.000 0.461 334 D N -0.431 120.131 120.400 0.270 0.000 2.325 334 D HA 0.032 4.674 4.640 0.003 0.000 0.225 334 D C 1.092 177.358 176.300 -0.056 0.000 1.096 334 D CA 0.197 54.233 54.000 0.060 0.000 0.844 334 D CB 0.249 41.064 40.800 0.024 0.000 0.925 334 D HN 0.467 nan 8.370 nan 0.000 0.513 335 D N -0.172 120.173 120.400 -0.092 0.000 2.312 335 D HA -0.080 4.561 4.640 0.003 0.000 0.211 335 D C 1.418 177.646 176.300 -0.121 0.000 0.964 335 D CA 0.619 54.547 54.000 -0.120 0.000 0.877 335 D CB 0.511 41.242 40.800 -0.116 0.000 0.924 335 D HN 0.174 nan 8.370 nan 0.000 0.515 336 V N -1.699 118.126 119.914 -0.149 0.000 2.771 336 V HA 0.296 4.418 4.120 0.003 0.000 0.355 336 V C 1.036 177.077 176.094 -0.087 0.000 1.289 336 V CA 0.024 62.259 62.300 -0.109 0.000 1.231 336 V CB 0.207 31.956 31.823 -0.123 0.000 1.396 336 V HN 0.007 nan 8.190 nan 0.000 0.628 337 S N -1.149 114.509 115.700 -0.069 0.000 2.548 337 S HA 0.030 4.502 4.470 0.003 0.000 0.215 337 S C 1.607 176.172 174.600 -0.060 0.000 0.976 337 S CA 0.839 59.006 58.200 -0.054 0.000 0.908 337 S CB 0.102 63.286 63.200 -0.025 0.000 0.781 337 S HN 0.526 nan 8.310 nan 0.000 0.519 338 S N 2.230 117.897 115.700 -0.056 0.000 2.447 338 S HA -0.011 4.461 4.470 0.003 0.000 0.233 338 S C 0.066 174.629 174.600 -0.060 0.000 1.006 338 S CA 1.001 59.173 58.200 -0.046 0.000 0.957 338 S CB -0.367 62.813 63.200 -0.034 0.000 0.773 338 S HN 0.668 nan 8.310 nan 0.000 0.507 339 D N 1.572 121.922 120.400 -0.083 0.000 3.060 339 D HA 0.351 4.993 4.640 0.003 0.000 0.245 339 D C -0.096 176.077 176.300 -0.212 0.000 1.274 339 D CA -0.030 53.903 54.000 -0.111 0.000 0.864 339 D CB 0.111 40.858 40.800 -0.089 0.000 1.073 339 D HN 0.142 nan 8.370 nan 0.000 0.473 340 D N 0.032 120.317 120.400 -0.193 0.000 2.958 340 D HA 0.299 4.940 4.640 0.003 0.000 0.306 340 D C -0.529 175.688 176.300 -0.140 0.000 1.226 340 D CA -0.592 53.239 54.000 -0.281 0.000 1.032 340 D CB 0.839 41.519 40.800 -0.200 0.000 1.400 340 D HN 0.063 nan 8.370 nan 0.000 0.587 341 N N -1.520 117.149 118.700 -0.052 0.000 2.093 341 N HA 0.251 4.993 4.740 0.003 0.000 0.226 341 N C 0.516 176.078 175.510 0.087 0.000 1.388 341 N CA 0.228 53.295 53.050 0.029 0.000 0.752 341 N CB 0.579 39.094 38.487 0.048 0.000 1.240 341 N HN 0.551 nan 8.380 nan 0.000 0.529 342 G N 0.614 109.477 108.800 0.106 0.000 2.283 342 G HA2 -0.403 3.559 3.960 0.003 0.000 0.280 342 G HA3 -0.403 3.559 3.960 0.003 0.000 0.280 342 G C -0.292 174.684 174.900 0.128 0.000 1.029 342 G CA 0.727 45.893 45.100 0.110 0.000 0.840 342 G HN 0.769 nan 8.290 nan 0.000 0.505 343 Q N 0.469 120.392 119.800 0.205 0.000 2.259 343 Q HA 0.419 4.761 4.340 0.003 0.000 0.249 343 Q C 0.555 176.589 176.000 0.056 0.000 0.914 343 Q CA -0.196 55.694 55.803 0.145 0.000 0.904 343 Q CB 0.530 29.397 28.738 0.215 0.000 1.213 343 Q HN 0.515 nan 8.270 nan 0.000 0.428 344 D N 2.533 122.945 120.400 0.021 0.000 2.515 344 D HA -0.078 4.563 4.640 0.003 0.000 0.232 344 D C 0.198 176.462 176.300 -0.060 0.000 1.157 344 D CA 0.465 54.464 54.000 -0.002 0.000 0.871 344 D CB 0.503 41.306 40.800 0.004 0.000 1.200 344 D HN 0.587 nan 8.370 nan 0.000 0.466 345 L N 0.676 121.885 121.223 -0.024 0.000 3.217 345 L HA 0.092 4.434 4.340 0.003 0.000 0.288 345 L C 1.480 178.410 176.870 0.100 0.000 1.202 345 L CA -0.226 54.601 54.840 -0.022 0.000 1.027 345 L CB 0.258 42.330 42.059 0.021 0.000 1.427 345 L HN 0.338 nan 8.230 nan 0.000 0.600 346 S N -0.071 115.671 115.700 0.071 0.000 2.447 346 S HA -0.116 4.355 4.470 0.003 0.000 0.233 346 S C 1.960 176.609 174.600 0.080 0.000 1.006 346 S CA 1.859 60.109 58.200 0.084 0.000 0.957 346 S CB -0.110 63.121 63.200 0.051 0.000 0.773 346 S HN 0.635 nan 8.310 nan 0.000 0.507 347 T N -2.064 112.520 114.554 0.050 0.000 3.046 347 T HA 0.156 4.507 4.350 0.003 0.000 0.242 347 T C 0.720 175.423 174.700 0.005 0.000 1.018 347 T CA -0.382 61.730 62.100 0.021 0.000 1.131 347 T CB -0.732 68.128 68.868 -0.012 0.000 0.904 347 T HN 0.332 nan 8.240 nan 0.000 0.459 348 Y N 3.780 123.951 120.300 -0.215 0.000 2.895 348 Y HA 0.038 4.590 4.550 0.003 0.000 0.334 348 Y C 0.427 176.086 175.900 -0.402 0.000 1.261 348 Y CA -0.309 57.540 58.100 -0.418 0.000 1.560 348 Y CB 0.285 38.288 38.460 -0.762 0.000 1.253 348 Y HN 0.233 nan 8.280 nan 0.000 0.582 349 N N 6.298 124.836 118.700 -0.270 0.000 2.457 349 N HA 0.051 4.793 4.740 0.003 0.000 0.250 349 N C -0.275 175.248 175.510 0.022 0.000 0.982 349 N CA -0.200 52.826 53.050 -0.040 0.000 0.941 349 N CB 0.332 38.767 38.487 -0.087 0.000 1.120 349 N HN 0.688 nan 8.380 nan 0.000 0.505 350 F N 1.543 121.671 119.950 0.297 0.000 2.234 350 F HA -0.085 4.444 4.527 0.003 0.000 0.296 350 F C 2.643 178.528 175.800 0.140 0.000 1.089 350 F CA 0.618 58.760 58.000 0.237 0.000 1.343 350 F CB -0.465 38.576 39.000 0.068 0.000 1.040 350 F HN 0.530 nan 8.300 nan 0.000 0.498 351 S N 0.956 116.845 115.700 0.316 0.000 2.359 351 S HA -0.145 4.327 4.470 0.003 0.000 0.223 351 S C 1.497 176.184 174.600 0.145 0.000 1.039 351 S CA 0.822 59.144 58.200 0.204 0.000 1.042 351 S CB -1.037 62.255 63.200 0.154 0.000 0.915 351 S HN 0.197 nan 8.310 nan 0.000 0.439 352 A N 1.941 124.819 122.820 0.097 0.000 2.880 352 A HA 0.516 4.838 4.320 0.003 0.000 0.328 352 A C 0.514 178.103 177.584 0.008 0.000 1.440 352 A CA -0.062 52.007 52.037 0.053 0.000 1.068 352 A CB 0.000 19.013 19.000 0.020 0.000 1.163 352 A HN 0.599 nan 8.150 nan 0.000 0.510 353 D N 1.399 121.831 120.400 0.053 0.000 2.480 353 D HA 0.071 4.713 4.640 0.003 0.000 0.276 353 D C 0.625 176.980 176.300 0.091 0.000 1.294 353 D CA 0.635 54.662 54.000 0.045 0.000 0.829 353 D CB -0.552 40.318 40.800 0.115 0.000 1.242 353 D HN 1.183 nan 8.370 nan 0.000 0.513 354 G N 1.851 110.694 108.800 0.073 0.000 2.274 354 G HA2 -0.301 3.660 3.960 0.003 0.000 0.251 354 G HA3 -0.301 3.660 3.960 0.003 0.000 0.251 354 G C -0.042 174.787 174.900 -0.118 0.000 0.836 354 G CA 0.608 45.729 45.100 0.036 0.000 1.246 354 G HN 0.420 nan 8.290 nan 0.000 0.355 355 F N 2.642 122.192 119.950 -0.667 0.000 2.539 355 F HA 0.314 4.842 4.527 0.002 0.000 0.277 355 F C 1.504 177.204 175.800 -0.166 0.000 0.925 355 F CA 1.351 59.182 58.000 -0.282 0.000 1.193 355 F CB -0.200 38.684 39.000 -0.195 0.000 1.128 355 F HN 0.768 nan 8.300 nan 0.000 0.740 373 G N -1.587 107.221 108.800 0.013 0.000 5.371 373 G HA2 0.514 4.475 3.960 0.003 0.000 0.208 373 G HA3 0.514 4.475 3.960 0.003 0.000 0.208 373 G C 0.023 175.045 174.900 0.204 0.000 0.815 373 G CA 1.141 46.310 45.100 0.115 0.000 0.735 373 G HN 1.280 nan 8.290 nan 0.000 0.284 374 V N -1.033 119.002 119.914 0.202 0.000 3.261 374 V HA 0.208 4.330 4.120 0.003 0.000 0.212 374 V C 1.482 177.657 176.094 0.135 0.000 1.381 374 V CA 0.876 63.258 62.300 0.138 0.000 1.322 374 V CB 0.741 32.613 31.823 0.081 0.000 1.188 374 V HN 0.169 nan 8.190 nan 0.000 0.520 375 D N -1.278 119.215 120.400 0.155 0.000 2.349 375 D HA -0.079 4.563 4.640 0.003 0.000 0.215 375 D C 1.530 177.957 176.300 0.211 0.000 1.016 375 D CA 0.423 54.505 54.000 0.137 0.000 0.870 375 D CB 0.404 41.279 40.800 0.124 0.000 0.917 375 D HN 0.572 nan 8.370 nan 0.000 0.524 376 W N 0.675 122.017 121.300 0.070 0.000 2.526 376 W HA -0.036 4.626 4.660 0.002 0.000 0.294 376 W C 1.985 178.586 176.519 0.137 0.000 1.181 376 W CA 0.518 57.944 57.345 0.135 0.000 1.373 376 W CB -0.199 29.324 29.460 0.106 0.000 1.112 376 W HN -0.221 nan 8.180 nan 0.000 0.545 377 M N 0.786 120.522 119.600 0.227 0.000 2.195 377 M HA -0.211 4.271 4.480 0.003 0.000 0.260 377 M C 2.085 178.267 176.300 -0.196 0.000 1.066 377 M CA 1.757 57.046 55.300 -0.019 0.000 1.089 377 M CB -1.620 31.039 32.600 0.099 0.000 1.377 377 M HN 0.197 nan 8.290 nan 0.000 0.411 378 R N 0.650 121.039 120.500 -0.185 0.000 2.115 378 R HA -0.104 4.237 4.340 0.003 0.000 0.226 378 R C 1.955 177.953 176.300 -0.503 0.000 1.100 378 R CA 1.141 56.992 56.100 -0.415 0.000 0.980 378 R CB 0.139 30.232 30.300 -0.346 0.000 0.875 378 R HN 0.334 nan 8.270 nan 0.000 0.445 379 K N 0.049 120.303 120.400 -0.243 0.000 2.228 379 K HA -0.088 4.234 4.320 0.003 0.000 0.202 379 K C 1.909 178.191 176.600 -0.531 0.000 1.051 379 K CA 0.609 56.783 56.287 -0.189 0.000 0.960 379 K CB -0.028 32.457 32.500 -0.026 0.000 0.743 379 K HN 0.081 nan 8.250 nan 0.000 0.458 380 L N 1.169 122.012 121.223 -0.633 0.000 2.007 380 L HA -0.034 4.307 4.340 0.003 0.000 0.205 380 L C 2.240 178.926 176.870 -0.307 0.000 1.073 380 L CA 1.717 56.155 54.840 -0.670 0.000 0.744 380 L CB -0.703 40.995 42.059 -0.602 0.000 0.898 380 L HN 0.091 nan 8.230 nan 0.000 0.435 381 A N -0.973 121.712 122.820 -0.225 0.000 1.978 381 A HA -0.251 4.070 4.320 0.003 0.000 0.220 381 A C 2.313 179.873 177.584 -0.039 0.000 1.170 381 A CA 1.955 53.931 52.037 -0.102 0.000 0.636 381 A CB -1.276 17.606 19.000 -0.196 0.000 0.810 381 A HN 0.553 nan 8.150 nan 0.000 0.448 382 F N -0.409 119.416 119.950 -0.208 0.000 2.269 382 F HA -0.192 4.337 4.527 0.002 0.000 0.301 382 F C 2.738 178.428 175.800 -0.183 0.000 1.082 382 F CA 0.801 58.668 58.000 -0.222 0.000 1.360 382 F CB 0.002 38.742 39.000 -0.435 0.000 1.041 382 F HN 0.226 nan 8.300 nan 0.000 0.512 383 R N -0.676 119.711 120.500 -0.189 0.000 2.055 383 R HA -0.130 4.212 4.340 0.003 0.000 0.226 383 R C 1.945 178.108 176.300 -0.229 0.000 1.135 383 R CA 1.351 57.148 56.100 -0.505 0.000 0.959 383 R CB -0.984 28.762 30.300 -0.924 0.000 0.854 383 R HN 0.293 nan 8.270 nan 0.000 0.431 384 Y N 0.889 121.132 120.300 -0.094 0.000 2.315 384 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 384 Y C 2.669 178.571 175.900 0.004 0.000 1.154 384 Y CA 1.350 59.432 58.100 -0.029 0.000 1.229 384 Y CB -0.165 38.267 38.460 -0.047 0.000 0.980 384 Y HN 0.029 nan 8.280 nan 0.000 0.540 385 R N 0.163 120.751 120.500 0.146 0.000 2.093 385 R HA -0.101 4.240 4.340 0.003 0.000 0.224 385 R C 2.294 178.659 176.300 0.108 0.000 1.101 385 R CA 0.890 57.068 56.100 0.130 0.000 0.979 385 R CB -0.045 30.349 30.300 0.158 0.000 0.877 385 R HN 0.029 nan 8.270 nan 0.000 0.441 386 R N 0.008 120.565 120.500 0.094 0.000 2.075 386 R HA -0.019 4.322 4.340 0.003 0.000 0.232 386 R C 1.870 178.214 176.300 0.072 0.000 1.126 386 R CA 1.595 57.743 56.100 0.080 0.000 0.963 386 R CB -0.627 29.676 30.300 0.005 0.000 0.858 386 R HN 0.122 nan 8.270 nan 0.000 0.435 387 V N 1.128 121.086 119.914 0.073 0.000 2.343 387 V HA -0.251 3.870 4.120 0.003 0.000 0.247 387 V C 2.360 178.503 176.094 0.083 0.000 1.051 387 V CA 2.192 64.522 62.300 0.050 0.000 1.036 387 V CB -0.532 31.303 31.823 0.019 0.000 0.654 387 V HN 0.408 nan 8.190 nan 0.000 0.451 388 K N -0.129 120.318 120.400 0.078 0.000 2.152 388 K HA -0.234 4.088 4.320 0.003 0.000 0.206 388 K C 2.060 178.727 176.600 0.111 0.000 1.048 388 K CA 1.857 58.184 56.287 0.066 0.000 0.933 388 K CB -0.062 32.471 32.500 0.056 0.000 0.721 388 K HN 0.630 nan 8.250 nan 0.000 0.447 389 E N -0.107 120.152 120.200 0.097 0.000 2.046 389 E HA -0.146 4.206 4.350 0.003 0.000 0.190 389 E C 2.151 178.808 176.600 0.095 0.000 0.982 389 E CA 0.963 57.413 56.400 0.083 0.000 0.800 389 E CB -0.034 29.707 29.700 0.067 0.000 0.756 389 E HN 0.252 nan 8.360 nan 0.000 0.449 390 M N 0.300 119.976 119.600 0.126 0.000 2.073 390 M HA -0.226 4.256 4.480 0.003 0.000 0.258 390 M C 2.359 178.800 176.300 0.235 0.000 1.070 390 M CA 1.641 57.064 55.300 0.204 0.000 1.103 390 M CB -1.214 31.457 32.600 0.119 0.000 1.321 390 M HN 0.195 nan 8.290 nan 0.000 0.405 391 Y N 1.654 121.985 120.300 0.052 0.000 2.114 391 Y HA -0.276 4.276 4.550 0.003 0.000 0.282 391 Y C 2.311 178.224 175.900 0.020 0.000 1.165 391 Y CA 1.917 60.035 58.100 0.031 0.000 1.148 391 Y CB -0.367 38.100 38.460 0.011 0.000 0.972 391 Y HN 0.329 nan 8.280 nan 0.000 0.504 392 N N -0.760 118.082 118.700 0.237 0.000 2.244 392 N HA -0.145 4.597 4.740 0.003 0.000 0.183 392 N C 1.866 177.346 175.510 -0.049 0.000 1.016 392 N CA 1.891 55.007 53.050 0.109 0.000 0.866 392 N CB -0.428 38.125 38.487 0.110 0.000 0.980 392 N HN 0.597 nan 8.380 nan 0.000 0.430 393 T N -3.142 111.329 114.554 -0.138 0.000 3.057 393 T HA 0.044 4.395 4.350 0.003 0.000 0.254 393 T C 1.211 175.601 174.700 -0.517 0.000 1.094 393 T CA 0.417 62.306 62.100 -0.352 0.000 1.088 393 T CB -0.233 68.336 68.868 -0.498 0.000 0.934 393 T HN 0.189 nan 8.240 nan 0.000 0.497 394 Y N 1.262 121.487 120.300 -0.125 0.000 2.531 394 Y HA 0.358 4.910 4.550 0.002 0.000 0.249 394 Y C 2.085 177.842 175.900 -0.238 0.000 1.168 394 Y CA -0.834 57.161 58.100 -0.176 0.000 1.226 394 Y CB 0.414 38.749 38.460 -0.208 0.000 1.177 394 Y HN 0.258 nan 8.280 nan 0.000 0.527 395 K N -0.053 120.238 120.400 -0.183 0.000 2.152 395 K HA -0.137 4.185 4.320 0.003 0.000 0.206 395 K C 0.449 176.957 176.600 -0.154 0.000 1.048 395 K CA 1.834 57.939 56.287 -0.303 0.000 0.933 395 K CB -0.091 32.190 32.500 -0.365 0.000 0.721 395 K HN 0.147 nan 8.250 nan 0.000 0.447 396 N N 0.477 119.122 118.700 -0.092 0.000 2.338 396 N HA 0.031 4.772 4.740 0.003 0.000 0.251 396 N C -0.752 174.752 175.510 -0.010 0.000 1.199 396 N CA 0.047 53.070 53.050 -0.045 0.000 0.879 396 N CB 0.843 39.302 38.487 -0.046 0.000 1.159 396 N HN 0.260 nan 8.380 nan 0.000 0.514 397 N N 0.012 118.716 118.700 0.007 0.000 2.581 397 N HA 0.066 4.807 4.740 0.003 0.000 0.274 397 N C 0.686 176.207 175.510 0.017 0.000 1.629 397 N CA -0.037 53.043 53.050 0.049 0.000 0.884 397 N CB -0.039 38.496 38.487 0.080 0.000 1.423 397 N HN -0.283 nan 8.380 nan 0.000 0.507 398 V N -0.556 119.296 119.914 -0.103 0.000 2.469 398 V HA -0.100 4.021 4.120 0.003 0.000 0.251 398 V C 2.360 178.157 176.094 -0.495 0.000 1.064 398 V CA 2.343 64.419 62.300 -0.373 0.000 1.066 398 V CB -0.775 30.719 31.823 -0.547 0.000 0.667 398 V HN 0.558 nan 8.190 nan 0.000 0.461 399 G N 0.066 108.717 108.800 -0.248 0.000 2.422 399 G HA2 -0.105 3.856 3.960 0.003 0.000 0.218 399 G HA3 -0.105 3.856 3.960 0.003 0.000 0.218 399 G C 1.579 176.398 174.900 -0.135 0.000 1.140 399 G CA 0.835 45.856 45.100 -0.131 0.000 0.775 399 G HN 0.581 nan 8.290 nan 0.000 0.545 400 G N 0.719 109.468 108.800 -0.086 0.000 2.408 400 G HA2 -0.069 3.893 3.960 0.003 0.000 0.217 400 G HA3 -0.069 3.893 3.960 0.003 0.000 0.217 400 G C 1.702 176.462 174.900 -0.234 0.000 1.150 400 G CA 0.968 46.039 45.100 -0.049 0.000 0.776 400 G HN 0.402 nan 8.290 nan 0.000 0.542 401 L N 0.195 121.107 121.223 -0.518 0.000 2.005 401 L HA 0.139 4.481 4.340 0.003 0.000 0.207 401 L C 2.519 178.970 176.870 -0.698 0.000 1.072 401 L CA 1.358 55.620 54.840 -0.964 0.000 0.744 401 L CB -0.464 40.863 42.059 -1.221 0.000 0.895 401 L HN 0.115 nan 8.230 nan 0.000 0.433 402 I N 0.619 120.841 120.570 -0.579 0.000 2.226 402 I HA 0.066 4.237 4.170 0.003 0.000 0.245 402 I C 1.249 177.231 176.117 -0.225 0.000 1.100 402 I CA 1.086 62.130 61.300 -0.428 0.000 1.374 402 I CB -1.170 36.532 38.000 -0.496 0.000 1.057 402 I HN 0.487 nan 8.210 nan 0.000 0.413 403 G N 0.411 109.096 108.800 -0.190 0.000 2.892 403 G HA2 -0.223 3.738 3.960 0.003 0.000 0.686 403 G HA3 -0.223 3.738 3.960 0.003 0.000 0.686 403 G C 0.163 175.030 174.900 -0.054 0.000 1.244 403 G CA -0.171 44.872 45.100 -0.095 0.000 0.947 403 G HN 0.280 nan 8.290 nan 0.000 0.584 404 T N 4.329 118.868 114.554 -0.026 0.000 2.946 404 T HA 0.357 4.708 4.350 0.003 0.000 0.312 404 T C -0.101 174.594 174.700 -0.009 0.000 1.066 404 T CA 0.606 62.702 62.100 -0.007 0.000 1.138 404 T CB 1.046 69.914 68.868 0.000 0.000 1.014 404 T HN 0.677 nan 8.240 nan 0.000 0.544 405 P HA 0.218 nan 4.420 nan 0.000 0.261 405 P C 0.603 177.913 177.300 0.017 0.000 1.352 405 P CA 0.051 63.156 63.100 0.008 0.000 0.891 405 P CB 0.339 32.044 31.700 0.008 0.000 1.383 406 K N 0.488 120.890 120.400 0.004 0.000 2.217 406 K HA -0.067 4.254 4.320 0.003 0.000 0.202 406 K C 2.331 178.970 176.600 0.064 0.000 1.051 406 K CA 0.661 56.953 56.287 0.009 0.000 0.952 406 K CB -0.061 32.413 32.500 -0.043 0.000 0.736 406 K HN 0.050 nan 8.250 nan 0.000 0.453 407 R N 1.643 122.181 120.500 0.063 0.000 2.091 407 R HA -0.192 4.150 4.340 0.003 0.000 0.238 407 R C 1.503 177.938 176.300 0.225 0.000 1.136 407 R CA 1.766 57.980 56.100 0.190 0.000 0.959 407 R CB 0.046 30.421 30.300 0.126 0.000 0.856 407 R HN 0.022 nan 8.270 nan 0.000 0.437 408 E N 0.013 120.277 120.200 0.107 0.000 2.031 408 E HA -0.145 4.206 4.350 0.003 0.000 0.193 408 E C 2.050 178.680 176.600 0.050 0.000 0.994 408 E CA 2.326 58.761 56.400 0.057 0.000 0.800 408 E CB -0.510 29.207 29.700 0.029 0.000 0.752 408 E HN 0.596 nan 8.360 nan 0.000 0.447 409 T N -1.690 112.902 114.554 0.063 0.000 2.881 409 T HA -0.188 4.164 4.350 0.003 0.000 0.270 409 T C 1.662 176.412 174.700 0.082 0.000 1.068 409 T CA 1.053 63.183 62.100 0.051 0.000 1.131 409 T CB -0.507 68.388 68.868 0.046 0.000 0.871 409 T HN 0.346 nan 8.240 nan 0.000 0.479 410 W N 1.931 123.184 121.300 -0.079 0.000 2.409 410 W HA 0.209 4.871 4.660 0.004 0.000 0.299 410 W C 1.685 178.138 176.519 -0.110 0.000 1.203 410 W CA 0.263 57.543 57.345 -0.108 0.000 1.298 410 W CB -0.543 28.843 29.460 -0.122 0.000 1.127 410 W HN 0.180 nan 8.180 nan 0.000 0.528 411 L N 0.481 121.539 121.223 -0.274 0.000 2.201 411 L HA -0.198 4.144 4.340 0.003 0.000 0.212 411 L C 2.545 179.233 176.870 -0.303 0.000 1.105 411 L CA 1.359 55.913 54.840 -0.477 0.000 0.775 411 L CB -0.783 41.104 42.059 -0.286 0.000 0.913 411 L HN 0.113 nan 8.230 nan 0.000 0.440 412 Q N -0.597 119.103 119.800 -0.168 0.000 2.137 412 Q HA -0.185 4.157 4.340 0.003 0.000 0.198 412 Q C 2.184 178.111 176.000 -0.121 0.000 0.960 412 Q CA 0.923 56.656 55.803 -0.116 0.000 0.847 412 Q CB -0.093 28.610 28.738 -0.060 0.000 0.915 412 Q HN 0.299 nan 8.270 nan 0.000 0.448 413 L N 1.074 122.223 121.223 -0.124 0.000 2.017 413 L HA -0.169 4.172 4.340 0.003 0.000 0.208 413 L C 2.149 178.921 176.870 -0.164 0.000 1.073 413 L CA 1.772 56.549 54.840 -0.105 0.000 0.745 413 L CB -0.396 41.627 42.059 -0.061 0.000 0.894 413 L HN 0.043 nan 8.230 nan 0.000 0.432 414 R N -0.065 120.259 120.500 -0.293 0.000 2.105 414 R HA -0.115 4.226 4.340 0.003 0.000 0.239 414 R C 2.168 178.345 176.300 -0.205 0.000 1.135 414 R CA 1.414 57.320 56.100 -0.323 0.000 0.967 414 R CB -1.254 28.726 30.300 -0.533 0.000 0.861 414 R HN 0.559 nan 8.270 nan 0.000 0.442 415 A N 1.226 123.933 122.820 -0.188 0.000 1.877 415 A HA -0.169 4.153 4.320 0.003 0.000 0.216 415 A C 2.035 179.575 177.584 -0.074 0.000 1.186 415 A CA 1.414 53.378 52.037 -0.122 0.000 0.620 415 A CB -0.349 18.583 19.000 -0.113 0.000 0.822 415 A HN 0.372 nan 8.150 nan 0.000 0.443 416 E N -0.773 119.388 120.200 -0.066 0.000 2.106 416 E HA -0.156 4.195 4.350 0.003 0.000 0.192 416 E C 1.941 178.528 176.600 -0.022 0.000 0.984 416 E CA 1.029 57.409 56.400 -0.033 0.000 0.806 416 E CB -0.225 29.460 29.700 -0.025 0.000 0.750 416 E HN 0.515 nan 8.360 nan 0.000 0.458 417 L N 1.413 122.611 121.223 -0.041 0.000 1.994 417 L HA -0.182 4.159 4.340 0.003 0.000 0.208 417 L C 2.277 179.141 176.870 -0.011 0.000 1.071 417 L CA 1.561 56.384 54.840 -0.029 0.000 0.745 417 L CB -0.082 41.956 42.059 -0.036 0.000 0.892 417 L HN -0.018 nan 8.230 nan 0.000 0.431 418 E N -0.414 119.780 120.200 -0.011 0.000 2.160 418 E HA -0.218 4.134 4.350 0.003 0.000 0.195 418 E C 2.083 178.710 176.600 0.044 0.000 0.991 418 E CA 1.218 57.633 56.400 0.026 0.000 0.810 418 E CB -0.173 29.528 29.700 0.002 0.000 0.742 418 E HN 0.621 nan 8.360 nan 0.000 0.466 419 A N 0.915 123.750 122.820 0.025 0.000 1.874 419 A HA -0.071 4.250 4.320 0.003 0.000 0.214 419 A C 2.268 179.894 177.584 0.071 0.000 1.189 419 A CA 0.822 52.883 52.037 0.039 0.000 0.615 419 A CB -0.629 18.383 19.000 0.021 0.000 0.830 419 A HN 0.261 nan 8.150 nan 0.000 0.443 420 L N 0.303 121.566 121.223 0.066 0.000 2.141 420 L HA -0.091 4.251 4.340 0.003 0.000 0.209 420 L C 2.236 179.229 176.870 0.205 0.000 1.094 420 L CA 2.004 56.913 54.840 0.115 0.000 0.763 420 L CB -0.137 41.970 42.059 0.079 0.000 0.908 420 L HN 0.548 nan 8.230 nan 0.000 0.437 421 T N -4.897 109.717 114.554 0.100 0.000 3.163 421 T HA 0.105 4.456 4.350 0.003 0.000 0.252 421 T C 0.300 175.214 174.700 0.358 0.000 1.056 421 T CA 0.013 62.173 62.100 0.099 0.000 0.947 421 T CB -0.319 68.390 68.868 -0.264 0.000 1.016 421 T HN 0.343 nan 8.240 nan 0.000 0.554 422 D N 2.011 122.549 120.400 0.231 0.000 2.686 422 D HA -0.188 4.453 4.640 0.003 0.000 0.235 422 D C 0.544 176.945 176.300 0.169 0.000 1.160 422 D CA 0.806 54.888 54.000 0.136 0.000 0.645 422 D CB -1.961 38.827 40.800 -0.021 0.000 1.039 422 D HN 0.735 nan 8.370 nan 0.000 0.423 423 L N -3.287 118.051 121.223 0.192 0.000 3.717 423 L HA -0.267 4.075 4.340 0.003 0.000 0.411 423 L C 1.863 178.917 176.870 0.306 0.000 1.233 423 L CA 0.379 55.353 54.840 0.223 0.000 0.917 423 L CB -1.825 40.369 42.059 0.225 0.000 1.902 423 L HN 0.420 nan 8.230 nan 0.000 0.894 424 W N 1.076 122.435 121.300 0.099 0.000 2.333 424 W HA -0.218 4.442 4.660 0.001 0.000 0.316 424 W C 1.982 178.521 176.519 0.034 0.000 1.215 424 W CA 2.129 59.452 57.345 -0.037 0.000 1.278 424 W CB -0.160 29.197 29.460 -0.172 0.000 1.154 424 W HN 0.426 nan 8.180 nan 0.000 0.486 425 L N 1.396 122.821 121.223 0.337 0.000 2.042 425 L HA -0.208 4.134 4.340 0.003 0.000 0.210 425 L C 2.443 179.383 176.870 0.116 0.000 1.076 425 L CA 2.748 57.722 54.840 0.223 0.000 0.749 425 L CB -1.236 40.941 42.059 0.196 0.000 0.893 425 L HN -0.167 nan 8.230 nan 0.000 0.432 426 T N -1.601 113.029 114.554 0.126 0.000 2.759 426 T HA -0.217 4.134 4.350 0.003 0.000 0.269 426 T C 1.673 176.386 174.700 0.021 0.000 1.042 426 T CA 1.838 63.975 62.100 0.061 0.000 1.140 426 T CB -0.401 68.511 68.868 0.074 0.000 0.864 426 T HN 0.486 nan 8.240 nan 0.000 0.455 427 H N 1.131 120.149 119.070 -0.087 0.000 2.326 427 H HA -0.004 4.553 4.556 0.002 0.000 0.301 427 H C 2.712 177.944 175.328 -0.161 0.000 1.081 427 H CA 1.738 57.699 56.048 -0.145 0.000 1.334 427 H CB -0.442 29.176 29.762 -0.240 0.000 1.385 427 H HN 0.407 nan 8.280 nan 0.000 0.504 428 S N 0.442 116.117 115.700 -0.041 0.000 2.368 428 S HA -0.140 4.332 4.470 0.003 0.000 0.225 428 S C 2.204 176.714 174.600 -0.151 0.000 1.030 428 S CA 1.089 59.247 58.200 -0.070 0.000 0.999 428 S CB -0.735 62.453 63.200 -0.019 0.000 0.844 428 S HN 0.292 nan 8.310 nan 0.000 0.459 429 L N 1.326 122.477 121.223 -0.121 0.000 2.079 429 L HA -0.122 4.220 4.340 0.003 0.000 0.210 429 L C 2.801 179.572 176.870 -0.165 0.000 1.081 429 L CA 1.471 56.216 54.840 -0.159 0.000 0.752 429 L CB -0.494 41.504 42.059 -0.102 0.000 0.896 429 L HN 0.342 nan 8.230 nan 0.000 0.433 430 K N -0.282 120.036 120.400 -0.137 0.000 2.152 430 K HA -0.180 4.141 4.320 0.003 0.000 0.206 430 K C 2.084 178.597 176.600 -0.145 0.000 1.048 430 K CA 1.406 57.608 56.287 -0.142 0.000 0.933 430 K CB -0.164 32.243 32.500 -0.155 0.000 0.721 430 K HN 0.346 nan 8.250 nan 0.000 0.447 431 A N 1.361 124.104 122.820 -0.127 0.000 1.861 431 A HA -0.031 4.290 4.320 0.003 0.000 0.212 431 A C 2.182 179.666 177.584 -0.167 0.000 1.199 431 A CA 0.629 52.605 52.037 -0.102 0.000 0.613 431 A CB -0.528 18.517 19.000 0.074 0.000 0.846 431 A HN 0.099 nan 8.150 nan 0.000 0.446 432 L N 0.252 121.312 121.223 -0.272 0.000 2.013 432 L HA -0.262 4.080 4.340 0.003 0.000 0.212 432 L C 2.309 178.983 176.870 -0.326 0.000 1.073 432 L CA 1.494 56.085 54.840 -0.415 0.000 0.753 432 L CB -0.707 40.985 42.059 -0.613 0.000 0.890 432 L HN 0.379 nan 8.230 nan 0.000 0.432 433 N N -0.198 118.346 118.700 -0.260 0.000 2.166 433 N HA -0.168 4.573 4.740 0.003 0.000 0.186 433 N C 1.785 177.184 175.510 -0.185 0.000 1.019 433 N CA 1.095 54.021 53.050 -0.206 0.000 0.856 433 N CB -0.273 38.116 38.487 -0.164 0.000 0.993 433 N HN 0.157 nan 8.380 nan 0.000 0.426 434 L N 1.240 122.348 121.223 -0.192 0.000 2.093 434 L HA 0.075 4.417 4.340 0.003 0.000 0.208 434 L C 2.016 178.758 176.870 -0.212 0.000 1.085 434 L CA 0.984 55.714 54.840 -0.182 0.000 0.755 434 L CB -0.486 41.464 42.059 -0.181 0.000 0.904 434 L HN 0.069 nan 8.230 nan 0.000 0.435 435 I N -0.679 119.719 120.570 -0.287 0.000 2.286 435 I HA -0.295 3.876 4.170 0.003 0.000 0.248 435 I C 2.375 178.372 176.117 -0.200 0.000 1.115 435 I CA 1.148 62.243 61.300 -0.342 0.000 1.392 435 I CB -0.371 37.308 38.000 -0.535 0.000 1.065 435 I HN 0.409 nan 8.210 nan 0.000 0.418 436 N N 0.520 119.104 118.700 -0.195 0.000 2.106 436 N HA -0.172 4.570 4.740 0.003 0.000 0.188 436 N C 2.068 177.516 175.510 -0.103 0.000 1.029 436 N CA 1.967 54.931 53.050 -0.145 0.000 0.848 436 N CB 0.051 38.434 38.487 -0.173 0.000 1.007 436 N HN 0.365 nan 8.380 nan 0.000 0.423 437 S N 0.429 116.064 115.700 -0.109 0.000 2.382 437 S HA -0.024 4.447 4.470 0.003 0.000 0.228 437 S C 1.075 175.633 174.600 -0.070 0.000 1.027 437 S CA 0.332 58.483 58.200 -0.081 0.000 0.991 437 S CB -0.225 62.926 63.200 -0.082 0.000 0.823 437 S HN 0.206 nan 8.310 nan 0.000 0.469 438 R N 2.780 123.228 120.500 -0.086 0.000 2.489 438 R HA 0.154 4.495 4.340 0.003 0.000 0.287 438 R C -1.230 175.036 176.300 -0.057 0.000 1.053 438 R CA -1.090 54.965 56.100 -0.074 0.000 1.036 438 R CB 0.288 30.534 30.300 -0.091 0.000 0.966 438 R HN 0.316 nan 8.270 nan 0.000 0.432 439 P HA -0.179 nan 4.420 nan 0.000 0.215 439 P C -0.211 177.055 177.300 -0.056 0.000 1.153 439 P CA 1.472 64.539 63.100 -0.055 0.000 0.853 439 P CB 0.244 31.898 31.700 -0.077 0.000 0.788 440 N N -0.673 117.980 118.700 -0.079 0.000 2.451 440 N HA 0.141 4.882 4.740 0.003 0.000 0.264 440 N C -0.464 175.039 175.510 -0.010 0.000 1.167 440 N CA 0.028 53.043 53.050 -0.059 0.000 0.898 440 N CB -0.089 38.330 38.487 -0.113 0.000 1.176 440 N HN 0.165 nan 8.380 nan 0.000 0.507 441 C N 0.346 119.658 119.300 0.020 0.000 2.609 441 C HA 0.608 5.070 4.460 0.003 0.000 0.313 441 C C 0.181 175.217 174.990 0.077 0.000 1.175 441 C CA -0.751 58.331 59.018 0.106 0.000 1.434 441 C CB 1.958 29.791 27.740 0.156 0.000 2.005 441 C HN 0.012 nan 8.230 nan 0.000 0.471 442 V N 3.433 123.413 119.914 0.110 0.000 2.735 442 V HA 0.511 4.633 4.120 0.003 0.000 0.310 442 V C -0.723 175.460 176.094 0.148 0.000 1.061 442 V CA -0.554 61.781 62.300 0.059 0.000 0.913 442 V CB 2.197 33.983 31.823 -0.063 0.000 1.005 442 V HN 0.816 nan 8.190 nan 0.000 0.428 443 N N 2.127 120.909 118.700 0.136 0.000 2.426 443 N HA 0.646 5.388 4.740 0.003 0.000 0.275 443 N C -0.962 174.813 175.510 0.442 0.000 1.019 443 N CA -0.121 53.094 53.050 0.274 0.000 0.941 443 N CB 2.110 40.538 38.487 -0.098 0.000 1.123 443 N HN 0.398 nan 8.380 nan 0.000 0.486 444 V N 2.410 122.669 119.914 0.575 0.000 2.789 444 V HA 0.459 4.581 4.120 0.003 0.000 0.311 444 V C -0.575 175.830 176.094 0.518 0.000 1.073 444 V CA -0.873 61.734 62.300 0.511 0.000 0.921 444 V CB 2.367 34.382 31.823 0.320 0.000 1.009 444 V HN 0.417 nan 8.190 nan 0.000 0.426 445 L N 4.705 126.097 121.223 0.281 0.000 2.341 445 L HA 0.827 5.168 4.340 0.003 0.000 0.278 445 L C -0.894 176.100 176.870 0.208 0.000 1.005 445 L CA -0.146 54.718 54.840 0.039 0.000 0.818 445 L CB 1.958 43.651 42.059 -0.611 0.000 1.259 445 L HN 0.449 nan 8.230 nan 0.000 0.418 446 V N 3.979 124.033 119.914 0.233 0.000 2.447 446 V HA 0.607 4.728 4.120 0.003 0.000 0.292 446 V C -0.302 175.903 176.094 0.184 0.000 1.021 446 V CA -0.356 62.101 62.300 0.262 0.000 0.850 446 V CB 1.681 33.733 31.823 0.382 0.000 1.005 446 V HN 0.863 nan 8.190 nan 0.000 0.426 447 T N 1.701 116.331 114.554 0.127 0.000 2.900 447 T HA 0.377 4.729 4.350 0.003 0.000 0.295 447 T C 1.049 175.807 174.700 0.095 0.000 1.044 447 T CA 0.342 62.501 62.100 0.099 0.000 0.995 447 T CB 1.913 70.812 68.868 0.052 0.000 1.072 447 T HN 0.816 nan 8.240 nan 0.000 0.473 448 T N 0.579 115.194 114.554 0.101 0.000 3.118 448 T HA 0.139 4.491 4.350 0.003 0.000 0.260 448 T C 0.921 175.695 174.700 0.123 0.000 1.139 448 T CA 0.183 62.343 62.100 0.099 0.000 1.085 448 T CB -0.466 68.461 68.868 0.098 0.000 0.934 448 T HN 0.573 nan 8.240 nan 0.000 0.518 449 T N 3.292 117.925 114.554 0.131 0.000 2.926 449 T HA 0.145 4.496 4.350 0.003 0.000 0.307 449 T C 0.231 175.009 174.700 0.131 0.000 1.059 449 T CA -0.315 61.875 62.100 0.150 0.000 1.122 449 T CB 0.697 69.633 68.868 0.113 0.000 0.972 449 T HN 0.422 nan 8.240 nan 0.000 0.545 450 Q N 1.778 121.675 119.800 0.162 0.000 2.337 450 Q HA 0.091 4.433 4.340 0.003 0.000 0.270 450 Q C 1.273 177.352 176.000 0.132 0.000 1.002 450 Q CA -0.551 55.356 55.803 0.173 0.000 0.888 450 Q CB 0.632 29.526 28.738 0.260 0.000 1.222 450 Q HN 0.517 nan 8.270 nan 0.000 0.400 451 L N 3.959 125.259 121.223 0.128 0.000 2.011 451 L HA -0.335 4.007 4.340 0.003 0.000 0.225 451 L C 1.695 178.612 176.870 0.078 0.000 1.084 451 L CA 2.013 56.906 54.840 0.089 0.000 0.791 451 L CB -0.394 41.729 42.059 0.107 0.000 0.898 451 L HN 0.770 nan 8.230 nan 0.000 0.440 452 I N -0.354 120.300 120.570 0.139 0.000 2.099 452 I HA -0.207 3.965 4.170 0.003 0.000 0.239 452 I C 0.056 176.129 176.117 -0.073 0.000 1.066 452 I CA 1.828 63.170 61.300 0.071 0.000 1.324 452 I CB -2.878 35.244 38.000 0.204 0.000 1.037 452 I HN 0.258 nan 8.210 nan 0.000 0.401 453 P HA -0.093 nan 4.420 nan 0.000 0.218 453 P C 1.671 178.924 177.300 -0.078 0.000 1.148 453 P CA 1.844 64.834 63.100 -0.183 0.000 0.822 453 P CB 0.001 31.636 31.700 -0.109 0.000 0.784 454 A N -0.375 122.427 122.820 -0.030 0.000 1.877 454 A HA -0.176 4.145 4.320 0.003 0.000 0.216 454 A C 2.164 179.732 177.584 -0.026 0.000 1.186 454 A CA 1.480 53.498 52.037 -0.032 0.000 0.620 454 A CB -1.661 17.328 19.000 -0.018 0.000 0.822 454 A HN 0.110 nan 8.150 nan 0.000 0.443 455 L N -0.808 120.412 121.223 -0.005 0.000 2.083 455 L HA -0.212 4.130 4.340 0.003 0.000 0.209 455 L C 3.089 180.000 176.870 0.068 0.000 1.083 455 L CA 1.101 55.987 54.840 0.076 0.000 0.752 455 L CB -0.719 41.379 42.059 0.065 0.000 0.899 455 L HN 0.451 nan 8.230 nan 0.000 0.433 456 A N 0.229 123.036 122.820 -0.022 0.000 1.877 456 A HA -0.251 4.070 4.320 0.003 0.000 0.216 456 A C 2.430 179.966 177.584 -0.080 0.000 1.186 456 A CA 1.963 53.951 52.037 -0.080 0.000 0.620 456 A CB -0.454 18.473 19.000 -0.121 0.000 0.822 456 A HN 0.314 nan 8.150 nan 0.000 0.443 457 K N -0.390 119.964 120.400 -0.077 0.000 2.057 457 K HA -0.103 4.219 4.320 0.003 0.000 0.207 457 K C 1.803 178.447 176.600 0.072 0.000 1.049 457 K CA 1.630 57.887 56.287 -0.050 0.000 0.931 457 K CB -0.265 32.151 32.500 -0.141 0.000 0.714 457 K HN 0.228 nan 8.250 nan 0.000 0.440 458 V N 1.563 121.504 119.914 0.045 0.000 2.490 458 V HA -0.234 3.888 4.120 0.003 0.000 0.250 458 V C 2.209 178.363 176.094 0.101 0.000 1.061 458 V CA 1.449 63.809 62.300 0.100 0.000 1.064 458 V CB -0.278 31.628 31.823 0.137 0.000 0.670 458 V HN 0.310 nan 8.190 nan 0.000 0.461 459 L N -0.944 120.296 121.223 0.028 0.000 2.023 459 L HA -0.110 4.232 4.340 0.003 0.000 0.205 459 L C 2.295 179.136 176.870 -0.048 0.000 1.073 459 L CA 1.423 56.217 54.840 -0.077 0.000 0.745 459 L CB -0.470 41.487 42.059 -0.170 0.000 0.900 459 L HN 0.251 nan 8.230 nan 0.000 0.435 460 L N -1.534 119.648 121.223 -0.070 0.000 2.353 460 L HA -0.215 4.127 4.340 0.003 0.000 0.220 460 L C 1.484 178.399 176.870 0.075 0.000 1.133 460 L CA 1.057 55.876 54.840 -0.036 0.000 0.798 460 L CB -0.306 41.659 42.059 -0.157 0.000 0.922 460 L HN 0.261 nan 8.230 nan 0.000 0.445 461 Y N -0.509 119.836 120.300 0.076 0.000 2.524 461 Y HA 0.249 4.800 4.550 0.002 0.000 0.266 461 Y C 1.669 177.603 175.900 0.057 0.000 1.180 461 Y CA 0.250 58.383 58.100 0.055 0.000 1.244 461 Y CB 0.439 38.890 38.460 -0.015 0.000 1.125 461 Y HN 0.185 nan 8.280 nan 0.000 0.524 462 G N 0.533 109.443 108.800 0.182 0.000 2.153 462 G HA2 -0.305 3.657 3.960 0.003 0.000 0.252 462 G HA3 -0.305 3.657 3.960 0.003 0.000 0.252 462 G C 0.724 175.668 174.900 0.073 0.000 0.994 462 G CA 0.667 45.835 45.100 0.114 0.000 0.698 462 G HN 0.470 nan 8.290 nan 0.000 0.521 463 L N 0.147 121.437 121.223 0.113 0.000 2.592 463 L HA 0.252 4.593 4.340 0.003 0.000 0.227 463 L C 2.737 179.699 176.870 0.154 0.000 1.127 463 L CA 0.642 55.566 54.840 0.140 0.000 0.884 463 L CB -0.211 42.002 42.059 0.257 0.000 1.065 463 L HN 0.281 nan 8.230 nan 0.000 0.457 464 G N -0.467 108.354 108.800 0.036 0.000 2.432 464 G HA2 -0.280 3.682 3.960 0.003 0.000 0.219 464 G HA3 -0.280 3.682 3.960 0.003 0.000 0.219 464 G C 1.743 176.615 174.900 -0.047 0.000 1.135 464 G CA 1.067 46.106 45.100 -0.102 0.000 0.767 464 G HN 0.323 nan 8.290 nan 0.000 0.550 465 S N -0.439 115.231 115.700 -0.049 0.000 2.453 465 S HA -0.048 4.424 4.470 0.003 0.000 0.231 465 S C 2.328 176.882 174.600 -0.075 0.000 1.005 465 S CA 1.529 59.695 58.200 -0.056 0.000 0.949 465 S CB -0.123 63.040 63.200 -0.063 0.000 0.774 465 S HN 0.527 nan 8.310 nan 0.000 0.510 466 V N -1.972 117.864 119.914 -0.130 0.000 3.431 466 V HA 0.487 4.609 4.120 0.003 0.000 0.253 466 V C -0.020 175.829 176.094 -0.407 0.000 1.184 466 V CA 0.044 62.153 62.300 -0.318 0.000 1.104 466 V CB -0.418 31.090 31.823 -0.525 0.000 0.799 466 V HN 0.315 nan 8.190 nan 0.000 0.462 467 F N 3.998 123.972 119.950 0.040 0.000 2.347 467 F HA 0.631 5.160 4.527 0.002 0.000 0.366 467 F C -2.292 173.613 175.800 0.174 0.000 1.107 467 F CA -2.638 55.419 58.000 0.096 0.000 1.058 467 F CB 1.683 40.741 39.000 0.096 0.000 1.236 467 F HN 0.030 nan 8.300 nan 0.000 0.456 468 P HA 0.016 nan 4.420 nan 0.000 0.271 468 P C 1.085 178.475 177.300 0.150 0.000 1.220 468 P CA -0.056 63.191 63.100 0.246 0.000 0.768 468 P CB 1.480 33.289 31.700 0.183 0.000 0.848 469 I N 3.530 124.108 120.570 0.013 0.000 2.231 469 I HA -0.304 3.868 4.170 0.003 0.000 0.251 469 I C 1.708 177.643 176.117 -0.305 0.000 1.076 469 I CA 1.891 62.931 61.300 -0.433 0.000 1.347 469 I CB -0.479 37.221 38.000 -0.499 0.000 1.038 469 I HN 0.418 nan 8.210 nan 0.000 0.429 470 E N -0.604 119.538 120.200 -0.097 0.000 2.463 470 E HA -0.052 4.300 4.350 0.003 0.000 0.191 470 E C 0.505 177.164 176.600 0.099 0.000 1.083 470 E CA 0.348 56.736 56.400 -0.019 0.000 0.872 470 E CB -0.789 29.016 29.700 0.176 0.000 0.966 470 E HN 0.589 nan 8.360 nan 0.000 0.491 471 N N 0.399 119.141 118.700 0.069 0.000 2.200 471 N HA 0.263 5.004 4.740 0.003 0.000 0.224 471 N C -0.493 175.141 175.510 0.207 0.000 1.179 471 N CA -0.123 53.108 53.050 0.302 0.000 0.877 471 N CB 0.853 39.592 38.487 0.421 0.000 1.072 471 N HN 0.137 nan 8.380 nan 0.000 0.519 472 I N 1.089 121.559 120.570 -0.167 0.000 2.336 472 I HA 0.259 4.431 4.170 0.003 0.000 0.292 472 I C -0.974 174.957 176.117 -0.310 0.000 0.991 472 I CA -0.683 60.513 61.300 -0.173 0.000 1.227 472 I CB 0.618 38.463 38.000 -0.258 0.000 1.366 472 I HN -0.048 nan 8.210 nan 0.000 0.466 473 Y N 3.868 124.173 120.300 0.009 0.000 2.350 473 Y HA 0.325 4.877 4.550 0.002 0.000 0.338 473 Y C 0.369 176.294 175.900 0.042 0.000 0.961 473 Y CA -0.716 57.422 58.100 0.063 0.000 1.100 473 Y CB 2.102 40.650 38.460 0.146 0.000 1.179 473 Y HN 0.424 nan 8.280 nan 0.000 0.454 474 S N 2.045 117.836 115.700 0.152 0.000 2.438 474 S HA 0.671 5.143 4.470 0.003 0.000 0.293 474 S C 0.328 174.999 174.600 0.119 0.000 1.141 474 S CA -0.260 58.008 58.200 0.114 0.000 1.080 474 S CB 0.475 63.728 63.200 0.088 0.000 0.978 474 S HN 0.805 nan 8.310 nan 0.000 0.479 475 A N 4.266 127.141 122.820 0.091 0.000 2.610 475 A HA 0.284 4.606 4.320 0.003 0.000 0.286 475 A C 1.463 179.073 177.584 0.043 0.000 1.306 475 A CA -0.179 51.886 52.037 0.048 0.000 0.942 475 A CB -0.568 18.425 19.000 -0.012 0.000 1.112 475 A HN 0.805 nan 8.150 nan 0.000 0.527 476 T N 0.205 114.801 114.554 0.070 0.000 2.759 476 T HA -0.160 4.191 4.350 0.003 0.000 0.269 476 T C 1.839 176.572 174.700 0.056 0.000 1.042 476 T CA 2.052 64.196 62.100 0.073 0.000 1.140 476 T CB 0.007 68.935 68.868 0.100 0.000 0.864 476 T HN 0.596 nan 8.240 nan 0.000 0.455 477 K N 0.346 120.779 120.400 0.054 0.000 2.214 477 K HA 0.062 4.384 4.320 0.003 0.000 0.210 477 K C 2.719 179.334 176.600 0.026 0.000 1.036 477 K CA 1.069 57.381 56.287 0.043 0.000 0.958 477 K CB -0.185 32.346 32.500 0.052 0.000 0.973 477 K HN 0.317 nan 8.250 nan 0.000 0.466 478 T N -0.810 113.759 114.554 0.025 0.000 3.072 478 T HA 0.149 4.500 4.350 0.003 0.000 0.266 478 T C 0.948 175.634 174.700 -0.023 0.000 1.127 478 T CA 0.336 62.441 62.100 0.009 0.000 1.107 478 T CB -0.343 68.537 68.868 0.020 0.000 0.910 478 T HN 0.411 nan 8.240 nan 0.000 0.513 479 G N 1.238 110.018 108.800 -0.032 0.000 2.758 479 G HA2 -0.182 3.780 3.960 0.003 0.000 0.686 479 G HA3 -0.182 3.780 3.960 0.003 0.000 0.686 479 G C 0.207 175.005 174.900 -0.169 0.000 1.389 479 G CA -0.212 44.840 45.100 -0.081 0.000 0.845 479 G HN 0.257 nan 8.290 nan 0.000 0.572 480 K N 0.006 120.242 120.400 -0.273 0.000 2.217 480 K HA -0.043 4.278 4.320 0.003 0.000 0.202 480 K C 2.214 178.272 176.600 -0.903 0.000 1.051 480 K CA 1.366 57.304 56.287 -0.583 0.000 0.952 480 K CB 0.078 32.217 32.500 -0.603 0.000 0.736 480 K HN 0.649 nan 8.250 nan 0.000 0.453 481 E N 1.137 121.011 120.200 -0.543 0.000 2.031 481 E HA -0.184 4.168 4.350 0.003 0.000 0.193 481 E C 1.944 178.346 176.600 -0.330 0.000 0.994 481 E CA 1.765 57.883 56.400 -0.470 0.000 0.800 481 E CB 0.091 29.671 29.700 -0.200 0.000 0.752 481 E HN 0.279 nan 8.360 nan 0.000 0.447 482 S N -0.403 115.195 115.700 -0.169 0.000 2.447 482 S HA -0.129 4.342 4.470 0.003 0.000 0.233 482 S C 2.211 176.779 174.600 -0.053 0.000 1.006 482 S CA 0.987 59.158 58.200 -0.049 0.000 0.957 482 S CB -0.545 62.647 63.200 -0.013 0.000 0.773 482 S HN 0.376 nan 8.310 nan 0.000 0.507 483 C N 0.824 120.038 119.300 -0.143 0.000 2.457 483 C HA 0.213 4.675 4.460 0.003 0.000 0.278 483 C C 2.330 177.320 174.990 -0.001 0.000 1.309 483 C CA 0.219 59.185 59.018 -0.086 0.000 1.735 483 C CB -1.667 26.012 27.740 -0.100 0.000 1.992 483 C HN 0.661 nan 8.230 nan 0.000 0.493 484 F N 0.841 120.689 119.950 -0.171 0.000 2.234 484 F HA -0.144 4.384 4.527 0.002 0.000 0.299 484 F C 2.642 178.363 175.800 -0.131 0.000 1.087 484 F CA 1.152 59.033 58.000 -0.198 0.000 1.340 484 F CB -0.350 38.461 39.000 -0.315 0.000 1.031 484 F HN 0.361 nan 8.300 nan 0.000 0.500 485 E N 1.153 121.434 120.200 0.135 0.000 2.072 485 E HA -0.242 4.110 4.350 0.003 0.000 0.191 485 E C 2.327 178.981 176.600 0.090 0.000 0.985 485 E CA 0.811 57.322 56.400 0.185 0.000 0.801 485 E CB -0.085 29.760 29.700 0.241 0.000 0.750 485 E HN 0.260 nan 8.360 nan 0.000 0.452 486 R N 0.449 120.986 120.500 0.063 0.000 2.115 486 R HA -0.097 4.244 4.340 0.003 0.000 0.230 486 R C 2.237 178.571 176.300 0.056 0.000 1.111 486 R CA 1.236 57.369 56.100 0.054 0.000 0.976 486 R CB -0.162 30.177 30.300 0.066 0.000 0.870 486 R HN 0.250 nan 8.270 nan 0.000 0.445 487 I N 0.270 120.853 120.570 0.022 0.000 2.286 487 I HA -0.241 3.931 4.170 0.003 0.000 0.245 487 I C 2.288 178.603 176.117 0.330 0.000 1.104 487 I CA 1.170 62.561 61.300 0.152 0.000 1.397 487 I CB -0.110 37.936 38.000 0.077 0.000 1.072 487 I HN 0.256 nan 8.210 nan 0.000 0.417 488 M N -0.363 119.301 119.600 0.107 0.000 2.229 488 M HA -0.206 4.275 4.480 0.003 0.000 0.264 488 M C 2.282 178.666 176.300 0.140 0.000 1.063 488 M CA 1.508 56.813 55.300 0.009 0.000 1.114 488 M CB -0.306 32.113 32.600 -0.302 0.000 1.387 488 M HN 0.125 nan 8.290 nan 0.000 0.420 489 Q N 0.320 120.176 119.800 0.093 0.000 2.167 489 Q HA -0.085 4.256 4.340 0.003 0.000 0.202 489 Q C 2.068 178.106 176.000 0.063 0.000 0.970 489 Q CA 1.441 57.285 55.803 0.069 0.000 0.855 489 Q CB -0.084 28.683 28.738 0.048 0.000 0.911 489 Q HN 0.260 nan 8.270 nan 0.000 0.438 490 R N -1.096 119.445 120.500 0.068 0.000 2.066 490 R HA -0.016 4.325 4.340 0.003 0.000 0.224 490 R C 1.460 177.659 176.300 -0.167 0.000 1.122 490 R CA 1.104 57.156 56.100 -0.080 0.000 0.974 490 R CB -0.190 30.013 30.300 -0.163 0.000 0.871 490 R HN 0.324 nan 8.270 nan 0.000 0.435 491 F N -0.013 120.044 119.950 0.178 0.000 2.615 491 F HA 0.231 4.759 4.527 0.003 0.000 0.297 491 F C 1.283 177.174 175.800 0.152 0.000 1.124 491 F CA 0.833 58.929 58.000 0.159 0.000 1.451 491 F CB 0.329 39.414 39.000 0.142 0.000 1.103 491 F HN 0.322 nan 8.300 nan 0.000 0.569 492 G N 0.681 109.668 108.800 0.311 0.000 2.479 492 G HA2 -0.118 3.844 3.960 0.003 0.000 0.686 492 G HA3 -0.118 3.844 3.960 0.003 0.000 0.686 492 G C 0.257 175.320 174.900 0.271 0.000 1.295 492 G CA -0.441 44.793 45.100 0.223 0.000 0.922 492 G HN 0.298 nan 8.290 nan 0.000 0.582 493 R N -0.428 120.178 120.500 0.177 0.000 2.397 493 R HA 0.369 4.710 4.340 0.003 0.000 0.241 493 R C 1.622 178.011 176.300 0.148 0.000 0.914 493 R CA 0.549 56.745 56.100 0.161 0.000 1.071 493 R CB 0.284 30.636 30.300 0.087 0.000 1.116 493 R HN 0.369 nan 8.270 nan 0.000 0.524 494 K N 1.101 121.579 120.400 0.129 0.000 2.400 494 K HA 0.240 4.562 4.320 0.003 0.000 0.194 494 K C 0.226 176.870 176.600 0.073 0.000 1.033 494 K CA 0.254 56.594 56.287 0.088 0.000 1.021 494 K CB 0.517 33.059 32.500 0.071 0.000 0.808 494 K HN 0.244 nan 8.250 nan 0.000 0.505 495 A N 1.041 123.914 122.820 0.089 0.000 2.340 495 A HA 0.331 4.652 4.320 0.003 0.000 0.268 495 A C -0.219 177.310 177.584 -0.091 0.000 1.100 495 A CA -0.595 51.400 52.037 -0.069 0.000 0.803 495 A CB 0.586 19.452 19.000 -0.224 0.000 1.043 495 A HN 0.100 nan 8.150 nan 0.000 0.488 496 V N 0.427 120.213 119.914 -0.213 0.000 2.350 496 V HA 0.605 4.727 4.120 0.003 0.000 0.276 496 V C -0.956 174.935 176.094 -0.338 0.000 1.028 496 V CA -0.725 61.488 62.300 -0.145 0.000 0.860 496 V CB -0.406 31.341 31.823 -0.127 0.000 0.990 496 V HN 0.599 nan 8.190 nan 0.000 0.453 497 Y N 3.279 123.462 120.300 -0.195 0.000 2.376 497 Y HA 0.770 5.322 4.550 0.002 0.000 0.325 497 Y C 0.337 176.060 175.900 -0.293 0.000 1.199 497 Y CA -0.962 56.977 58.100 -0.268 0.000 1.206 497 Y CB 2.033 40.372 38.460 -0.201 0.000 1.229 497 Y HN 0.567 nan 8.280 nan 0.000 0.480 498 V N 2.783 122.553 119.914 -0.240 0.000 2.567 498 V HA 0.300 4.422 4.120 0.003 0.000 0.298 498 V C -0.868 175.093 176.094 -0.222 0.000 1.047 498 V CA -0.961 61.199 62.300 -0.234 0.000 0.880 498 V CB 1.385 32.976 31.823 -0.388 0.000 1.009 498 V HN 0.509 nan 8.190 nan 0.000 0.429 499 V N 6.216 126.049 119.914 -0.134 0.000 2.432 499 V HA 0.490 4.611 4.120 0.003 0.000 0.275 499 V C -0.047 175.975 176.094 -0.120 0.000 1.043 499 V CA -0.175 62.048 62.300 -0.128 0.000 0.925 499 V CB 1.472 33.254 31.823 -0.068 0.000 0.985 499 V HN 0.704 nan 8.190 nan 0.000 0.466 500 I N 4.383 124.835 120.570 -0.195 0.000 2.389 500 I HA 0.830 5.001 4.170 0.003 0.000 0.288 500 I C 0.532 176.638 176.117 -0.019 0.000 0.999 500 I CA -0.044 61.069 61.300 -0.312 0.000 1.129 500 I CB 1.787 39.356 38.000 -0.718 0.000 1.288 500 I HN 0.782 nan 8.210 nan 0.000 0.444 501 G N 4.027 112.836 108.800 0.015 0.000 2.523 501 G HA2 0.214 4.176 3.960 0.003 0.000 0.291 501 G HA3 0.214 4.176 3.960 0.003 0.000 0.291 501 G C -0.562 174.538 174.900 0.332 0.000 1.450 501 G CA -0.394 44.877 45.100 0.284 0.000 0.790 501 G HN 0.605 nan 8.290 nan 0.000 0.496 502 D N -0.836 119.757 120.400 0.321 0.000 2.392 502 D HA 0.178 4.819 4.640 0.003 0.000 0.206 502 D C 1.042 177.501 176.300 0.266 0.000 1.046 502 D CA 0.544 54.716 54.000 0.287 0.000 0.865 502 D CB 0.850 41.789 40.800 0.232 0.000 0.969 502 D HN 0.651 nan 8.370 nan 0.000 0.509 503 G N 0.629 109.585 108.800 0.260 0.000 2.461 503 G HA2 0.396 4.358 3.960 0.003 0.000 0.329 503 G HA3 0.396 4.358 3.960 0.003 0.000 0.329 503 G C 1.122 176.096 174.900 0.124 0.000 1.170 503 G CA -0.477 44.729 45.100 0.176 0.000 0.935 503 G HN -0.054 nan 8.290 nan 0.000 0.492 504 V N 0.301 120.248 119.914 0.054 0.000 2.358 504 V HA -0.146 3.976 4.120 0.003 0.000 0.246 504 V C 2.540 178.602 176.094 -0.053 0.000 1.047 504 V CA 2.140 64.427 62.300 -0.022 0.000 1.035 504 V CB -0.692 31.125 31.823 -0.010 0.000 0.658 504 V HN 0.895 nan 8.190 nan 0.000 0.452 505 E N 0.605 120.798 120.200 -0.012 0.000 2.070 505 E HA -0.312 4.040 4.350 0.003 0.000 0.197 505 E C 2.181 178.760 176.600 -0.036 0.000 1.004 505 E CA 2.146 58.527 56.400 -0.031 0.000 0.805 505 E CB -0.046 29.644 29.700 -0.018 0.000 0.744 505 E HN 0.811 nan 8.360 nan 0.000 0.451 506 E N 0.338 120.563 120.200 0.042 0.000 2.077 506 E HA -0.214 4.137 4.350 0.003 0.000 0.193 506 E C 2.134 178.742 176.600 0.015 0.000 0.989 506 E CA 1.245 57.763 56.400 0.197 0.000 0.800 506 E CB -0.174 29.742 29.700 0.360 0.000 0.746 506 E HN 0.332 nan 8.360 nan 0.000 0.452 507 E N 0.942 120.891 120.200 -0.418 0.000 2.047 507 E HA -0.282 4.070 4.350 0.003 0.000 0.191 507 E C 2.248 178.602 176.600 -0.411 0.000 0.987 507 E CA 1.198 56.984 56.400 -1.022 0.000 0.799 507 E CB 0.071 29.075 29.700 -1.160 0.000 0.752 507 E HN 0.058 nan 8.360 nan 0.000 0.449 508 Q N 0.274 119.944 119.800 -0.217 0.000 2.084 508 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 508 Q C 1.997 177.972 176.000 -0.043 0.000 0.978 508 Q CA 2.218 57.957 55.803 -0.106 0.000 0.844 508 Q CB -0.896 27.798 28.738 -0.074 0.000 0.898 508 Q HN 0.343 nan 8.270 nan 0.000 0.426 509 G N -0.208 108.579 108.800 -0.021 0.000 2.422 509 G HA2 -0.187 3.774 3.960 0.003 0.000 0.218 509 G HA3 -0.187 3.774 3.960 0.003 0.000 0.218 509 G C 1.470 176.461 174.900 0.152 0.000 1.146 509 G CA 0.935 46.048 45.100 0.021 0.000 0.769 509 G HN 0.540 nan 8.290 nan 0.000 0.547 510 A N 0.563 123.479 122.820 0.160 0.000 1.930 510 A HA 0.066 4.388 4.320 0.003 0.000 0.217 510 A C 2.327 179.960 177.584 0.081 0.000 1.175 510 A CA 2.102 54.200 52.037 0.102 0.000 0.627 510 A CB -0.263 18.790 19.000 0.088 0.000 0.815 510 A HN 0.271 nan 8.150 nan 0.000 0.443 511 K N 0.126 120.547 120.400 0.035 0.000 2.026 511 K HA -0.100 4.222 4.320 0.003 0.000 0.208 511 K C 2.016 178.665 176.600 0.081 0.000 1.048 511 K CA 1.738 58.047 56.287 0.036 0.000 0.929 511 K CB -0.271 32.225 32.500 -0.006 0.000 0.713 511 K HN 0.367 nan 8.250 nan 0.000 0.439 512 K N 0.020 120.494 120.400 0.123 0.000 2.113 512 K HA -0.160 4.162 4.320 0.003 0.000 0.208 512 K C 0.992 177.743 176.600 0.252 0.000 1.047 512 K CA 1.698 58.099 56.287 0.189 0.000 0.928 512 K CB -0.195 32.459 32.500 0.256 0.000 0.716 512 K HN 0.279 nan 8.250 nan 0.000 0.446 513 H N -0.268 118.817 119.070 0.026 0.000 2.520 513 H HA 0.294 4.852 4.556 0.003 0.000 0.284 513 H C -0.266 175.052 175.328 -0.017 0.000 1.037 513 H CA -0.073 55.977 56.048 0.004 0.000 1.168 513 H CB 0.082 29.854 29.762 0.017 0.000 1.497 513 H HN 0.219 nan 8.280 nan 0.000 0.547 514 N N 0.928 119.689 118.700 0.101 0.000 2.727 514 N HA -0.189 4.553 4.740 0.003 0.000 0.249 514 N C -0.865 174.672 175.510 0.045 0.000 1.048 514 N CA 0.549 53.630 53.050 0.053 0.000 0.714 514 N CB -0.922 37.580 38.487 0.025 0.000 0.959 514 N HN 0.442 nan 8.380 nan 0.000 0.544 515 M N 1.175 120.805 119.600 0.050 0.000 2.149 515 M HA 0.313 4.795 4.480 0.003 0.000 0.342 515 M C -1.947 174.388 176.300 0.058 0.000 1.068 515 M CA -1.519 53.795 55.300 0.024 0.000 0.991 515 M CB 1.515 34.084 32.600 -0.051 0.000 1.596 515 M HN -0.101 nan 8.290 nan 0.000 0.439 516 P HA -0.052 nan 4.420 nan 0.000 0.265 516 P C -1.267 176.122 177.300 0.149 0.000 1.187 516 P CA 0.319 63.469 63.100 0.083 0.000 0.766 516 P CB 0.391 32.118 31.700 0.046 0.000 0.820 517 F N 3.454 123.409 119.950 0.008 0.000 2.482 517 F HA 0.510 5.038 4.527 0.003 0.000 0.331 517 F C -1.147 174.704 175.800 0.085 0.000 1.115 517 F CA -0.783 57.238 58.000 0.035 0.000 0.955 517 F CB 1.203 40.220 39.000 0.029 0.000 1.136 517 F HN 0.308 nan 8.300 nan 0.000 0.452 518 W N 9.279 130.063 121.300 -0.860 0.000 2.336 518 W HA 0.410 5.071 4.660 0.002 0.000 0.315 518 W C -0.743 175.185 176.519 -0.985 0.000 1.016 518 W CA -0.916 56.029 57.345 -0.667 0.000 1.318 518 W CB 1.088 30.301 29.460 -0.412 0.000 1.247 518 W HN 0.620 nan 8.180 nan 0.000 0.414 519 R N 4.918 125.091 120.500 -0.544 0.000 2.490 519 R HA 0.321 4.663 4.340 0.003 0.000 0.280 519 R C -0.512 175.844 176.300 0.094 0.000 1.077 519 R CA -0.032 55.937 56.100 -0.218 0.000 1.065 519 R CB 0.680 31.060 30.300 0.134 0.000 1.003 519 R HN 0.319 nan 8.270 nan 0.000 0.470 520 I N 3.284 123.954 120.570 0.167 0.000 2.410 520 I HA 0.154 4.326 4.170 0.003 0.000 0.286 520 I C 0.082 176.380 176.117 0.301 0.000 1.009 520 I CA -0.038 61.413 61.300 0.253 0.000 1.111 520 I CB 1.757 39.933 38.000 0.293 0.000 1.262 520 I HN 0.714 nan 8.210 nan 0.000 0.443 521 S N 3.625 119.500 115.700 0.293 0.000 2.604 521 S HA 0.214 4.686 4.470 0.003 0.000 0.235 521 S C 0.204 175.060 174.600 0.427 0.000 1.043 521 S CA -0.204 58.183 58.200 0.312 0.000 0.997 521 S CB 0.623 63.950 63.200 0.211 0.000 0.956 521 S HN 0.840 nan 8.310 nan 0.000 0.535 522 C N -0.854 118.679 119.300 0.388 0.000 3.284 522 C HA 0.580 5.041 4.460 0.003 0.000 0.348 522 C C 0.975 175.883 174.990 -0.137 0.000 1.448 522 C CA -0.922 58.311 59.018 0.358 0.000 1.223 522 C CB -0.079 27.876 27.740 0.358 0.000 1.588 522 C HN 0.343 nan 8.230 nan 0.000 0.451 523 H N 0.881 119.757 119.070 -0.324 0.000 2.353 523 H HA 0.022 4.580 4.556 0.004 0.000 0.298 523 H C 2.303 177.517 175.328 -0.190 0.000 1.103 523 H CA 2.749 58.460 56.048 -0.563 0.000 1.293 523 H CB -0.477 28.918 29.762 -0.613 0.000 1.372 523 H HN 0.864 nan 8.280 nan 0.000 0.501 524 A N 0.996 123.875 122.820 0.097 0.000 1.948 524 A HA -0.242 4.080 4.320 0.003 0.000 0.220 524 A C 1.804 179.465 177.584 0.128 0.000 1.177 524 A CA 2.098 54.206 52.037 0.118 0.000 0.636 524 A CB -0.383 18.688 19.000 0.118 0.000 0.815 524 A HN 0.378 nan 8.150 nan 0.000 0.449 525 D N -0.124 120.348 120.400 0.121 0.000 2.144 525 D HA -0.076 4.565 4.640 0.003 0.000 0.200 525 D C 1.914 178.333 176.300 0.199 0.000 0.978 525 D CA 0.934 55.059 54.000 0.208 0.000 0.833 525 D CB -0.288 40.643 40.800 0.218 0.000 0.961 525 D HN 0.485 nan 8.370 nan 0.000 0.470 526 L N 0.576 121.827 121.223 0.047 0.000 2.141 526 L HA -0.143 4.199 4.340 0.003 0.000 0.209 526 L C 2.399 179.294 176.870 0.041 0.000 1.094 526 L CA 0.847 55.691 54.840 0.006 0.000 0.763 526 L CB -0.208 41.786 42.059 -0.109 0.000 0.908 526 L HN -0.054 nan 8.230 nan 0.000 0.437 527 E N 0.863 121.120 120.200 0.096 0.000 2.106 527 E HA -0.180 4.172 4.350 0.003 0.000 0.192 527 E C 2.105 178.789 176.600 0.140 0.000 0.984 527 E CA 1.473 57.932 56.400 0.098 0.000 0.806 527 E CB -0.085 29.689 29.700 0.123 0.000 0.750 527 E HN 0.326 nan 8.360 nan 0.000 0.458 528 A N 0.514 123.461 122.820 0.211 0.000 1.972 528 A HA -0.096 4.226 4.320 0.003 0.000 0.219 528 A C 2.172 179.957 177.584 0.335 0.000 1.169 528 A CA 1.452 53.677 52.037 0.313 0.000 0.635 528 A CB -0.727 18.495 19.000 0.370 0.000 0.810 528 A HN 0.396 nan 8.150 nan 0.000 0.446 529 L N -0.132 121.155 121.223 0.106 0.000 2.027 529 L HA -0.075 4.266 4.340 0.003 0.000 0.206 529 L C 2.430 179.167 176.870 -0.221 0.000 1.074 529 L CA 2.303 56.877 54.840 -0.443 0.000 0.745 529 L CB -0.640 40.969 42.059 -0.751 0.000 0.898 529 L HN 0.458 nan 8.230 nan 0.000 0.433 530 R N -1.418 119.025 120.500 -0.095 0.000 2.091 530 R HA -0.254 4.087 4.340 0.003 0.000 0.238 530 R C 2.437 178.742 176.300 0.007 0.000 1.136 530 R CA 1.963 58.019 56.100 -0.073 0.000 0.959 530 R CB -0.616 29.644 30.300 -0.068 0.000 0.856 530 R HN 0.660 nan 8.270 nan 0.000 0.437 531 H N -0.621 118.427 119.070 -0.036 0.000 2.352 531 H HA -0.118 4.440 4.556 0.002 0.000 0.299 531 H C 1.888 177.215 175.328 -0.002 0.000 1.097 531 H CA 1.396 57.440 56.048 -0.006 0.000 1.311 531 H CB 0.053 29.838 29.762 0.037 0.000 1.377 531 H HN 0.415 nan 8.280 nan 0.000 0.504 532 A N 0.721 123.624 122.820 0.138 0.000 1.902 532 A HA -0.125 4.197 4.320 0.003 0.000 0.217 532 A C 2.420 180.012 177.584 0.013 0.000 1.181 532 A CA 1.249 53.330 52.037 0.073 0.000 0.623 532 A CB -0.726 18.361 19.000 0.146 0.000 0.818 532 A HN 0.452 nan 8.150 nan 0.000 0.443 533 L N -0.568 120.627 121.223 -0.048 0.000 2.275 533 L HA -0.155 4.186 4.340 0.003 0.000 0.215 533 L C 2.520 179.317 176.870 -0.122 0.000 1.119 533 L CA 1.579 56.358 54.840 -0.103 0.000 0.790 533 L CB -0.300 41.649 42.059 -0.183 0.000 0.919 533 L HN 0.661 nan 8.230 nan 0.000 0.443 534 E N 0.464 120.622 120.200 -0.071 0.000 2.442 534 E HA -0.088 4.264 4.350 0.003 0.000 0.195 534 E C 1.967 178.496 176.600 -0.118 0.000 1.030 534 E CA 0.314 56.657 56.400 -0.094 0.000 0.869 534 E CB 0.255 29.933 29.700 -0.038 0.000 0.857 534 E HN 0.545 nan 8.360 nan 0.000 0.505 535 L N 0.524 121.710 121.223 -0.061 0.000 2.513 535 L HA 0.241 4.583 4.340 0.003 0.000 0.222 535 L C 1.169 177.972 176.870 -0.112 0.000 1.096 535 L CA 0.054 54.883 54.840 -0.020 0.000 0.857 535 L CB 0.225 42.325 42.059 0.069 0.000 1.026 535 L HN 0.073 nan 8.230 nan 0.000 0.469 536 E N 0.206 120.267 120.200 -0.231 0.000 2.197 536 E HA 0.242 4.594 4.350 0.003 0.000 0.281 536 E C -1.533 174.814 176.600 -0.422 0.000 0.995 536 E CA -0.614 55.675 56.400 -0.184 0.000 0.808 536 E CB 0.915 30.576 29.700 -0.066 0.000 1.093 536 E HN 0.018 nan 8.360 nan 0.000 0.394 537 Y N 4.111 124.425 120.300 0.022 0.000 2.338 537 Y HA 0.327 4.879 4.550 0.003 0.000 0.328 537 Y C -0.045 175.867 175.900 0.021 0.000 0.965 537 Y CA -0.607 57.502 58.100 0.015 0.000 1.208 537 Y CB 0.996 39.467 38.460 0.019 0.000 1.132 537 Y HN 0.367 nan 8.280 nan 0.000 0.469 538 L N 0.000 121.277 121.223 0.091 0.000 2.949 538 L HA 0.000 4.342 4.340 0.003 0.000 0.249 538 L CA 0.000 54.879 54.840 0.064 0.000 0.813 538 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502