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 3geb_1_C DATA FIRST_RESID 265 DATA SEQUENCE SHMERVFVWD LDETIIIFHS LLTGTFASRY GKDTTTSVRI GLMMEEMIFN DATA SEQUENCE LADTHLFFND LEDCDQIHVD DVSSDDNGQD LSTYNFSADG FXXXXXXXXX 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 0.000 174.584 174.600 -0.027 0.000 1.055 265 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 265 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 266 H N 1.324 120.405 119.070 0.020 0.000 2.589 266 H HA 0.454 5.010 4.556 0.000 0.000 0.335 266 H C -0.175 175.160 175.328 0.012 0.000 1.019 266 H CA -0.596 55.464 56.048 0.020 0.000 1.213 266 H CB 1.089 30.866 29.762 0.024 0.000 1.472 266 H HN 0.314 nan 8.280 nan 0.000 0.508 267 M N 3.286 122.984 119.600 0.163 0.000 2.228 267 M HA 0.121 4.601 4.480 0.000 0.000 0.351 267 M C -0.609 175.690 176.300 -0.002 0.000 1.233 267 M CA 0.446 55.779 55.300 0.055 0.000 1.129 267 M CB 0.421 33.042 32.600 0.036 0.000 1.604 267 M HN 0.661 nan 8.290 nan 0.000 0.457 268 E N 3.897 124.070 120.200 -0.046 0.000 2.221 268 E HA 0.512 4.862 4.350 0.000 0.000 0.268 268 E C -1.200 175.278 176.600 -0.203 0.000 0.933 268 E CA -0.769 55.571 56.400 -0.099 0.000 0.809 268 E CB 1.760 31.413 29.700 -0.079 0.000 1.190 268 E HN 0.600 nan 8.360 nan 0.000 0.406 269 R N 1.307 121.663 120.500 -0.239 0.000 2.514 269 R HA 0.402 4.742 4.340 0.000 0.000 0.296 269 R C -1.310 174.694 176.300 -0.495 0.000 1.012 269 R CA -0.696 55.149 56.100 -0.424 0.000 0.897 269 R CB 1.785 31.871 30.300 -0.357 0.000 1.184 269 R HN 0.208 nan 8.270 nan 0.000 0.440 270 V N 4.338 123.810 119.914 -0.736 0.000 2.370 270 V HA 0.418 4.538 4.120 0.000 0.000 0.283 270 V C -0.638 175.123 176.094 -0.556 0.000 1.023 270 V CA -0.590 61.334 62.300 -0.627 0.000 0.857 270 V CB 1.027 32.352 31.823 -0.831 0.000 0.985 270 V HN 0.519 nan 8.190 nan 0.000 0.443 271 F N 3.808 123.644 119.950 -0.189 0.000 2.385 271 F HA 0.463 4.991 4.527 0.000 0.000 0.360 271 F C 0.267 176.018 175.800 -0.080 0.000 1.122 271 F CA -0.709 57.171 58.000 -0.199 0.000 1.090 271 F CB 1.602 40.481 39.000 -0.201 0.000 1.150 271 F HN 0.201 nan 8.300 nan 0.000 0.472 272 V N 3.682 123.576 119.914 -0.033 0.000 2.304 272 V HA 0.129 4.249 4.120 0.000 0.000 0.262 272 V C -0.488 175.664 176.094 0.095 0.000 1.061 272 V CA -1.043 61.305 62.300 0.081 0.000 0.872 272 V CB -0.632 31.157 31.823 -0.058 0.000 1.077 272 V HN 0.619 nan 8.190 nan 0.000 0.480 273 W N 2.416 123.848 121.300 0.220 0.000 2.303 273 W HA 0.498 5.158 4.660 0.000 0.000 0.334 273 W C 0.379 177.017 176.519 0.198 0.000 1.197 273 W CA -0.096 57.379 57.345 0.217 0.000 1.262 273 W CB 0.711 30.346 29.460 0.293 0.000 1.153 273 W HN 0.509 nan 8.180 nan 0.000 0.596 274 D N 0.909 121.612 120.400 0.506 0.000 2.268 274 D HA 0.236 4.876 4.640 0.000 0.000 0.249 274 D C 0.036 176.524 176.300 0.315 0.000 1.008 274 D CA -0.495 53.721 54.000 0.359 0.000 0.939 274 D CB 1.747 42.752 40.800 0.340 0.000 1.170 274 D HN 0.195 nan 8.370 nan 0.000 0.468 275 L N 1.130 122.465 121.223 0.186 0.000 2.296 275 L HA 0.340 4.680 4.340 0.000 0.000 0.193 275 L C 0.042 176.938 176.870 0.044 0.000 1.123 275 L CA 0.969 55.861 54.840 0.087 0.000 0.805 275 L CB -0.525 41.530 42.059 -0.007 0.000 1.004 275 L HN 0.474 nan 8.230 nan 0.000 0.478 276 D N 1.119 121.538 120.400 0.031 0.000 2.458 276 D HA 0.024 4.664 4.640 0.000 0.000 0.243 276 D C 0.201 176.533 176.300 0.053 0.000 1.146 276 D CA 0.481 54.483 54.000 0.003 0.000 0.877 276 D CB 1.013 41.859 40.800 0.078 0.000 1.176 276 D HN 0.252 nan 8.370 nan 0.000 0.461 277 E N 0.323 120.489 120.200 -0.057 0.000 3.547 277 E HA -0.211 4.139 4.350 0.000 0.000 0.300 277 E C 0.685 177.367 176.600 0.136 0.000 0.857 277 E CA 1.571 57.916 56.400 -0.093 0.000 1.039 277 E CB -1.203 28.504 29.700 0.011 0.000 1.524 277 E HN 0.479 nan 8.360 nan 0.000 0.457 278 T N -1.698 113.008 114.554 0.253 0.000 3.205 278 T HA 0.349 4.700 4.350 0.000 0.000 0.238 278 T C 1.758 176.799 174.700 0.570 0.000 0.974 278 T CA 0.713 63.087 62.100 0.456 0.000 1.246 278 T CB 0.139 69.259 68.868 0.419 0.000 1.007 278 T HN 0.088 nan 8.240 nan 0.000 0.414 279 I N 1.127 121.913 120.570 0.360 0.000 2.927 279 I HA 0.346 4.516 4.170 0.000 0.000 0.268 279 I C 0.655 176.913 176.117 0.235 0.000 1.153 279 I CA 0.382 61.828 61.300 0.244 0.000 1.459 279 I CB 0.364 38.379 38.000 0.025 0.000 1.149 279 I HN 0.274 nan 8.210 nan 0.000 0.443 280 I N -1.989 118.578 120.570 -0.004 0.000 3.002 280 I HA 0.483 4.653 4.170 0.000 0.000 0.310 280 I C -1.096 174.783 176.117 -0.398 0.000 1.087 280 I CA -0.876 60.283 61.300 -0.234 0.000 1.017 280 I CB 2.759 40.340 38.000 -0.697 0.000 1.226 280 I HN -0.287 nan 8.210 nan 0.000 0.443 281 I N 3.806 124.123 120.570 -0.422 0.000 2.355 281 I HA 0.355 4.525 4.170 0.000 0.000 0.288 281 I C -0.663 175.358 176.117 -0.159 0.000 0.999 281 I CA 0.011 61.031 61.300 -0.467 0.000 1.163 281 I CB 1.139 38.663 38.000 -0.794 0.000 1.316 281 I HN 0.839 nan 8.210 nan 0.000 0.454 282 F N 5.522 125.289 119.950 -0.305 0.000 1.881 282 F HA 0.183 4.710 4.527 0.000 0.000 0.233 282 F C 2.009 177.721 175.800 -0.145 0.000 1.186 282 F CA 0.716 58.576 58.000 -0.233 0.000 1.298 282 F CB 0.024 38.790 39.000 -0.391 0.000 1.756 282 F HN 0.514 nan 8.300 nan 0.000 0.431 283 H N -0.909 117.996 119.070 -0.275 0.000 2.422 283 H HA -0.116 4.440 4.556 0.000 0.000 0.298 283 H C 2.201 177.406 175.328 -0.206 0.000 1.098 283 H CA 1.406 57.274 56.048 -0.300 0.000 1.315 283 H CB -0.071 29.652 29.762 -0.065 0.000 1.382 283 H HN 0.234 nan 8.280 nan 0.000 0.523 284 S N -0.041 115.644 115.700 -0.024 0.000 2.474 284 S HA -0.048 4.422 4.470 0.000 0.000 0.235 284 S C 1.829 176.426 174.600 -0.006 0.000 0.997 284 S CA 0.414 58.621 58.200 0.011 0.000 0.949 284 S CB -0.084 63.140 63.200 0.040 0.000 0.766 284 S HN 0.311 nan 8.310 nan 0.000 0.517 285 L N 0.238 121.391 121.223 -0.116 0.000 2.270 285 L HA 0.114 4.454 4.340 0.000 0.000 0.210 285 L C 1.882 178.695 176.870 -0.095 0.000 1.104 285 L CA 0.694 55.469 54.840 -0.107 0.000 0.804 285 L CB -0.212 41.742 42.059 -0.174 0.000 0.937 285 L HN 0.321 nan 8.230 nan 0.000 0.450 286 L N -0.943 120.194 121.223 -0.142 0.000 2.375 286 L HA -0.023 4.317 4.340 0.000 0.000 0.215 286 L C 2.565 179.405 176.870 -0.050 0.000 1.108 286 L CA 1.064 55.839 54.840 -0.108 0.000 0.830 286 L CB -0.571 41.392 42.059 -0.160 0.000 0.959 286 L HN 0.334 nan 8.230 nan 0.000 0.457 287 T N -3.814 110.721 114.554 -0.030 0.000 3.043 287 T HA 0.135 4.485 4.350 0.000 0.000 0.263 287 T C 1.609 176.316 174.700 0.013 0.000 1.094 287 T CA 0.690 62.787 62.100 -0.005 0.000 1.127 287 T CB 0.327 69.199 68.868 0.006 0.000 0.905 287 T HN 0.417 nan 8.240 nan 0.000 0.490 288 G N 1.130 109.946 108.800 0.027 0.000 2.176 288 G HA2 -0.355 3.606 3.960 0.000 0.000 0.253 288 G HA3 -0.355 3.606 3.960 0.000 0.000 0.253 288 G C 1.114 176.056 174.900 0.070 0.000 0.979 288 G CA 1.118 46.246 45.100 0.048 0.000 0.641 288 G HN 0.953 nan 8.290 nan 0.000 0.530 289 T N -2.383 112.216 114.554 0.075 0.000 2.821 289 T HA 0.072 4.422 4.350 0.000 0.000 0.267 289 T C 1.958 176.728 174.700 0.116 0.000 1.046 289 T CA 1.679 63.822 62.100 0.072 0.000 1.139 289 T CB -0.214 68.692 68.868 0.063 0.000 0.871 289 T HN 0.602 nan 8.240 nan 0.000 0.454 290 F N 2.467 122.453 119.950 0.060 0.000 2.060 290 F HA 0.215 4.742 4.527 0.000 0.000 0.295 290 F C 2.797 178.720 175.800 0.204 0.000 1.120 290 F CA 1.180 59.270 58.000 0.150 0.000 1.205 290 F CB -0.816 38.203 39.000 0.032 0.000 0.986 290 F HN 0.245 nan 8.300 nan 0.000 0.470 291 A N -0.871 122.172 122.820 0.372 0.000 1.917 291 A HA -0.270 4.050 4.320 0.000 0.000 0.219 291 A C 2.321 179.976 177.584 0.118 0.000 1.182 291 A CA 2.190 54.378 52.037 0.251 0.000 0.633 291 A CB -1.492 17.612 19.000 0.172 0.000 0.819 291 A HN 0.482 nan 8.150 nan 0.000 0.448 292 S N -0.956 114.786 115.700 0.071 0.000 2.368 292 S HA -0.192 4.278 4.470 0.000 0.000 0.225 292 S C 2.225 176.789 174.600 -0.059 0.000 1.030 292 S CA 1.558 59.764 58.200 0.010 0.000 0.999 292 S CB -0.336 62.867 63.200 0.006 0.000 0.844 292 S HN 0.653 nan 8.310 nan 0.000 0.459 293 R N -1.172 119.250 120.500 -0.130 0.000 2.115 293 R HA -0.003 4.337 4.340 0.000 0.000 0.226 293 R C 0.700 176.684 176.300 -0.526 0.000 1.100 293 R CA 1.255 57.144 56.100 -0.352 0.000 0.980 293 R CB -0.150 29.842 30.300 -0.513 0.000 0.875 293 R HN 0.528 nan 8.270 nan 0.000 0.445 294 Y N -0.523 119.631 120.300 -0.243 0.000 2.607 294 Y HA 0.342 4.892 4.550 0.000 0.000 0.266 294 Y C 0.826 176.694 175.900 -0.055 0.000 1.178 294 Y CA 0.103 58.100 58.100 -0.173 0.000 1.226 294 Y CB 1.072 39.362 38.460 -0.284 0.000 1.144 294 Y HN 0.276 nan 8.280 nan 0.000 0.528 295 G N 0.964 109.795 108.800 0.052 0.000 2.272 295 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 295 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 295 G C -0.128 174.825 174.900 0.089 0.000 1.067 295 G CA -0.169 44.964 45.100 0.056 0.000 0.902 295 G HN 0.060 nan 8.290 nan 0.000 0.500 296 K N -0.145 120.325 120.400 0.116 0.000 2.238 296 K HA 0.478 4.799 4.320 0.000 0.000 0.239 296 K C -0.174 176.482 176.600 0.093 0.000 0.987 296 K CA -1.236 55.127 56.287 0.128 0.000 0.857 296 K CB 1.133 33.757 32.500 0.206 0.000 1.154 296 K HN 0.227 nan 8.250 nan 0.000 0.439 297 D N 0.626 121.072 120.400 0.076 0.000 2.358 297 D HA -0.008 4.632 4.640 0.000 0.000 0.258 297 D C 0.979 177.312 176.300 0.055 0.000 1.223 297 D CA 0.225 54.258 54.000 0.054 0.000 0.886 297 D CB 0.828 41.653 40.800 0.041 0.000 1.120 297 D HN 0.530 nan 8.370 nan 0.000 0.482 298 T N -0.075 114.507 114.554 0.047 0.000 2.821 298 T HA -0.169 4.181 4.350 0.000 0.000 0.267 298 T C 1.783 176.499 174.700 0.027 0.000 1.046 298 T CA 1.279 63.404 62.100 0.041 0.000 1.139 298 T CB -0.404 68.484 68.868 0.032 0.000 0.871 298 T HN 0.356 nan 8.240 nan 0.000 0.454 299 T N 1.927 116.494 114.554 0.022 0.000 2.821 299 T HA -0.070 4.280 4.350 0.000 0.000 0.267 299 T C 2.215 176.923 174.700 0.013 0.000 1.046 299 T CA 1.763 63.872 62.100 0.015 0.000 1.139 299 T CB -0.810 68.066 68.868 0.014 0.000 0.871 299 T HN 0.504 nan 8.240 nan 0.000 0.454 300 T N 1.443 116.008 114.554 0.017 0.000 2.701 300 T HA -0.102 4.248 4.350 0.000 0.000 0.263 300 T C 2.308 177.013 174.700 0.009 0.000 1.040 300 T CA 1.421 63.529 62.100 0.013 0.000 1.147 300 T CB -0.556 68.324 68.868 0.020 0.000 0.865 300 T HN 0.367 nan 8.240 nan 0.000 0.426 301 S N 0.513 116.225 115.700 0.020 0.000 2.368 301 S HA -0.165 4.306 4.470 0.000 0.000 0.226 301 S C 2.130 176.722 174.600 -0.014 0.000 1.044 301 S CA 1.703 59.911 58.200 0.013 0.000 1.062 301 S CB -0.602 62.627 63.200 0.048 0.000 0.931 301 S HN 0.298 nan 8.310 nan 0.000 0.440 302 V N 2.139 122.048 119.914 -0.009 0.000 2.358 302 V HA -0.079 4.041 4.120 0.000 0.000 0.246 302 V C 2.645 178.725 176.094 -0.022 0.000 1.047 302 V CA 2.079 64.365 62.300 -0.023 0.000 1.035 302 V CB -0.815 31.002 31.823 -0.011 0.000 0.658 302 V HN 0.504 nan 8.190 nan 0.000 0.452 303 R N 0.242 120.737 120.500 -0.010 0.000 2.091 303 R HA -0.149 4.191 4.340 0.000 0.000 0.238 303 R C 2.241 178.536 176.300 -0.008 0.000 1.136 303 R CA 1.921 58.018 56.100 -0.005 0.000 0.959 303 R CB -0.326 29.975 30.300 0.000 0.000 0.856 303 R HN 0.471 nan 8.270 nan 0.000 0.437 304 I N 0.209 120.770 120.570 -0.014 0.000 2.252 304 I HA -0.145 4.025 4.170 0.000 0.000 0.245 304 I C 2.494 178.602 176.117 -0.014 0.000 1.102 304 I CA 1.346 62.637 61.300 -0.016 0.000 1.385 304 I CB -0.626 37.358 38.000 -0.026 0.000 1.064 304 I HN 0.420 nan 8.210 nan 0.000 0.414 305 G N 1.159 109.928 108.800 -0.052 0.000 2.418 305 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 305 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 305 G C 1.715 176.571 174.900 -0.073 0.000 1.158 305 G CA 0.514 45.542 45.100 -0.120 0.000 0.771 305 G HN 0.269 nan 8.290 nan 0.000 0.545 306 L N -0.451 120.750 121.223 -0.036 0.000 2.156 306 L HA 0.092 4.432 4.340 0.000 0.000 0.208 306 L C 3.020 179.908 176.870 0.030 0.000 1.095 306 L CA 0.573 55.413 54.840 -0.000 0.000 0.770 306 L CB -0.255 41.807 42.059 0.005 0.000 0.914 306 L HN 0.213 nan 8.230 nan 0.000 0.439 307 M N -1.265 118.352 119.600 0.028 0.000 2.132 307 M HA -0.224 4.256 4.480 0.000 0.000 0.263 307 M C 2.322 178.652 176.300 0.050 0.000 1.065 307 M CA 1.705 57.026 55.300 0.034 0.000 1.122 307 M CB -0.203 32.411 32.600 0.022 0.000 1.365 307 M HN 0.245 nan 8.290 nan 0.000 0.411 308 M N 0.675 120.324 119.600 0.082 0.000 2.099 308 M HA -0.183 4.297 4.480 0.000 0.000 0.262 308 M C 1.982 178.353 176.300 0.118 0.000 1.067 308 M CA 1.893 57.264 55.300 0.120 0.000 1.124 308 M CB -0.527 32.218 32.600 0.242 0.000 1.353 308 M HN 0.273 nan 8.290 nan 0.000 0.410 309 E N -0.121 120.211 120.200 0.220 0.000 2.065 309 E HA -0.347 4.003 4.350 0.000 0.000 0.201 309 E C 1.970 178.481 176.600 -0.147 0.000 1.016 309 E CA 2.127 58.570 56.400 0.070 0.000 0.818 309 E CB -0.481 29.262 29.700 0.071 0.000 0.749 309 E HN 0.756 nan 8.360 nan 0.000 0.453 310 E N -0.176 120.020 120.200 -0.007 0.000 2.130 310 E HA -0.231 4.119 4.350 0.000 0.000 0.196 310 E C 2.242 178.863 176.600 0.034 0.000 0.998 310 E CA 1.759 58.192 56.400 0.055 0.000 0.806 310 E CB -0.102 29.641 29.700 0.070 0.000 0.738 310 E HN 0.401 nan 8.360 nan 0.000 0.459 311 M N 0.051 119.646 119.600 -0.008 0.000 2.132 311 M HA -0.132 4.348 4.480 0.000 0.000 0.263 311 M C 2.343 178.593 176.300 -0.083 0.000 1.065 311 M CA 1.204 56.480 55.300 -0.039 0.000 1.122 311 M CB -0.253 32.324 32.600 -0.038 0.000 1.365 311 M HN 0.219 nan 8.290 nan 0.000 0.411 312 I N -0.250 120.237 120.570 -0.139 0.000 2.127 312 I HA -0.314 3.856 4.170 0.000 0.000 0.241 312 I C 2.295 178.372 176.117 -0.067 0.000 1.075 312 I CA 1.744 62.930 61.300 -0.190 0.000 1.334 312 I CB -0.445 37.341 38.000 -0.357 0.000 1.040 312 I HN 0.197 nan 8.210 nan 0.000 0.405 313 F N 0.451 120.334 119.950 -0.111 0.000 2.134 313 F HA -0.279 4.248 4.527 0.000 0.000 0.299 313 F C 2.647 178.405 175.800 -0.070 0.000 1.097 313 F CA 0.936 58.867 58.000 -0.115 0.000 1.264 313 F CB -0.426 38.569 39.000 -0.009 0.000 1.001 313 F HN 0.243 nan 8.300 nan 0.000 0.479 314 N N 1.433 120.228 118.700 0.159 0.000 2.069 314 N HA -0.205 4.535 4.740 0.000 0.000 0.191 314 N C 2.013 177.549 175.510 0.043 0.000 1.031 314 N CA 1.129 54.227 53.050 0.080 0.000 0.852 314 N CB -0.344 38.171 38.487 0.048 0.000 1.018 314 N HN 0.339 nan 8.380 nan 0.000 0.423 315 L N 0.857 122.078 121.223 -0.004 0.000 1.994 315 L HA -0.156 4.184 4.340 0.000 0.000 0.208 315 L C 2.500 179.368 176.870 -0.003 0.000 1.071 315 L CA 1.614 56.438 54.840 -0.027 0.000 0.745 315 L CB -0.576 41.380 42.059 -0.172 0.000 0.892 315 L HN 0.170 nan 8.230 nan 0.000 0.431 316 A N -0.193 122.590 122.820 -0.062 0.000 1.892 316 A HA -0.284 4.036 4.320 0.000 0.000 0.218 316 A C 1.897 179.487 177.584 0.010 0.000 1.188 316 A CA 2.213 54.184 52.037 -0.110 0.000 0.631 316 A CB -0.761 18.015 19.000 -0.373 0.000 0.822 316 A HN 0.542 nan 8.150 nan 0.000 0.447 317 D N -0.723 119.718 120.400 0.068 0.000 2.077 317 D HA -0.086 4.554 4.640 0.000 0.000 0.196 317 D C 2.076 178.343 176.300 -0.055 0.000 0.986 317 D CA 1.996 56.053 54.000 0.095 0.000 0.829 317 D CB -0.892 39.969 40.800 0.102 0.000 0.983 317 D HN 0.398 nan 8.370 nan 0.000 0.453 318 T N -0.010 114.492 114.554 -0.087 0.000 2.803 318 T HA -0.150 4.200 4.350 0.000 0.000 0.269 318 T C 0.868 175.212 174.700 -0.592 0.000 1.052 318 T CA 1.335 63.254 62.100 -0.302 0.000 1.136 318 T CB -0.132 68.549 68.868 -0.311 0.000 0.864 318 T HN 0.309 nan 8.240 nan 0.000 0.467 319 H N -1.201 117.689 119.070 -0.300 0.000 3.230 319 H HA 0.461 5.017 4.556 0.000 0.000 0.259 319 H C 0.435 175.417 175.328 -0.577 0.000 1.195 319 H CA -0.180 55.616 56.048 -0.421 0.000 1.112 319 H CB 0.325 29.891 29.762 -0.326 0.000 1.638 319 H HN 0.169 nan 8.280 nan 0.000 0.624 320 L N 0.031 121.000 121.223 -0.423 0.000 3.366 320 L HA 0.241 4.581 4.340 0.000 0.000 0.304 320 L C -0.499 176.251 176.870 -0.201 0.000 1.292 320 L CA -0.379 54.249 54.840 -0.353 0.000 1.012 320 L CB -0.048 41.958 42.059 -0.087 0.000 1.414 320 L HN 0.063 nan 8.230 nan 0.000 0.603 321 F N -1.820 118.093 119.950 -0.061 0.000 3.019 321 F HA -0.320 4.207 4.527 0.000 0.000 0.259 321 F C 1.413 177.223 175.800 0.017 0.000 0.976 321 F CA 0.304 58.274 58.000 -0.049 0.000 0.876 321 F CB -2.419 36.507 39.000 -0.123 0.000 0.784 321 F HN 0.163 nan 8.300 nan 0.000 0.786 322 F N 1.403 121.343 119.950 -0.016 0.000 2.451 322 F HA -0.072 4.455 4.527 0.000 0.000 0.299 322 F C 1.949 177.746 175.800 -0.005 0.000 1.101 322 F CA 1.684 59.677 58.000 -0.011 0.000 1.436 322 F CB -0.236 38.743 39.000 -0.035 0.000 1.074 322 F HN 0.144 nan 8.300 nan 0.000 0.553 323 N N -0.038 118.614 118.700 -0.081 0.000 2.412 323 N HA -0.083 4.657 4.740 0.000 0.000 0.184 323 N C 0.887 176.324 175.510 -0.122 0.000 1.101 323 N CA 0.732 53.680 53.050 -0.169 0.000 0.881 323 N CB -0.034 38.417 38.487 -0.061 0.000 0.969 323 N HN 0.325 nan 8.380 nan 0.000 0.459 324 D N -0.351 120.034 120.400 -0.025 0.000 2.490 324 D HA 0.119 4.759 4.640 0.000 0.000 0.244 324 D C 1.509 177.823 176.300 0.024 0.000 0.979 324 D CA 0.312 54.342 54.000 0.049 0.000 0.924 324 D CB 0.228 41.123 40.800 0.158 0.000 1.075 324 D HN 0.197 nan 8.370 nan 0.000 0.488 325 L N 1.065 122.288 121.223 -0.001 0.000 2.612 325 L HA 0.188 4.528 4.340 0.000 0.000 0.230 325 L C 2.013 178.857 176.870 -0.044 0.000 1.140 325 L CA 0.136 54.998 54.840 0.036 0.000 0.896 325 L CB 0.062 42.126 42.059 0.008 0.000 1.065 325 L HN -0.018 nan 8.230 nan 0.000 0.447 326 E N 1.200 121.207 120.200 -0.321 0.000 2.016 326 E HA -0.259 4.091 4.350 0.000 0.000 0.190 326 E C 1.492 177.987 176.600 -0.175 0.000 0.985 326 E CA 1.508 57.597 56.400 -0.519 0.000 0.802 326 E CB 0.194 29.378 29.700 -0.860 0.000 0.762 326 E HN 0.337 nan 8.360 nan 0.000 0.448 327 D N -0.372 119.950 120.400 -0.131 0.000 2.218 327 D HA -0.120 4.521 4.640 0.000 0.000 0.204 327 D C 0.353 176.672 176.300 0.032 0.000 0.976 327 D CA 0.983 54.955 54.000 -0.046 0.000 0.853 327 D CB 0.012 40.781 40.800 -0.051 0.000 0.939 327 D HN 0.272 nan 8.370 nan 0.000 0.481 328 C N 1.840 121.189 119.300 0.080 0.000 2.787 328 C HA 0.494 4.954 4.460 0.000 0.000 0.265 328 C C -0.232 174.864 174.990 0.178 0.000 1.190 328 C CA -1.560 57.545 59.018 0.145 0.000 1.616 328 C CB -0.967 26.910 27.740 0.227 0.000 1.732 328 C HN 0.165 nan 8.230 nan 0.000 0.433 329 D N 1.104 121.593 120.400 0.149 0.000 2.357 329 D HA 0.336 4.976 4.640 0.000 0.000 0.242 329 D C -0.340 176.037 176.300 0.128 0.000 1.153 329 D CA 0.154 54.270 54.000 0.193 0.000 0.918 329 D CB 1.151 42.050 40.800 0.166 0.000 1.181 329 D HN 0.609 nan 8.370 nan 0.000 0.435 330 Q N -0.281 119.589 119.800 0.117 0.000 2.378 330 Q HA 0.466 4.806 4.340 0.000 0.000 0.276 330 Q C 0.611 176.620 176.000 0.014 0.000 1.083 330 Q CA -0.666 55.109 55.803 -0.046 0.000 0.856 330 Q CB 2.243 30.767 28.738 -0.357 0.000 1.383 330 Q HN 0.524 nan 8.270 nan 0.000 0.458 331 I N -0.436 120.136 120.570 0.003 0.000 2.731 331 I HA 0.079 4.249 4.170 0.000 0.000 0.260 331 I C 0.360 176.530 176.117 0.089 0.000 1.138 331 I CA 0.338 61.682 61.300 0.073 0.000 1.461 331 I CB 0.418 38.479 38.000 0.101 0.000 1.128 331 I HN 0.476 nan 8.210 nan 0.000 0.438 332 H N -0.436 118.577 119.070 -0.096 0.000 2.930 332 H HA 0.138 4.694 4.556 0.000 0.000 0.371 332 H C 0.297 175.522 175.328 -0.173 0.000 1.169 332 H CA -0.365 55.571 56.048 -0.186 0.000 1.157 332 H CB 2.636 32.262 29.762 -0.227 0.000 1.789 332 H HN -0.179 nan 8.280 nan 0.000 0.547 333 V N 3.018 122.684 119.914 -0.414 0.000 2.231 333 V HA -0.255 3.865 4.120 0.000 0.000 0.250 333 V C 0.929 177.015 176.094 -0.012 0.000 1.058 333 V CA 2.688 64.903 62.300 -0.142 0.000 1.022 333 V CB -0.191 31.505 31.823 -0.212 0.000 0.640 333 V HN 0.764 nan 8.190 nan 0.000 0.445 334 D N -0.144 120.346 120.400 0.150 0.000 2.346 334 D HA -0.012 4.628 4.640 0.000 0.000 0.248 334 D C 0.887 177.197 176.300 0.017 0.000 1.173 334 D CA 0.366 54.422 54.000 0.094 0.000 0.878 334 D CB -0.063 40.804 40.800 0.112 0.000 0.919 334 D HN 0.544 nan 8.370 nan 0.000 0.513 335 D N -0.282 120.094 120.400 -0.039 0.000 2.378 335 D HA -0.069 4.571 4.640 0.000 0.000 0.227 335 D C 1.658 177.881 176.300 -0.128 0.000 1.012 335 D CA 0.400 54.346 54.000 -0.089 0.000 0.905 335 D CB 0.471 41.209 40.800 -0.104 0.000 0.895 335 D HN 0.204 nan 8.370 nan 0.000 0.532 336 V N -3.477 116.350 119.914 -0.145 0.000 3.372 336 V HA 0.141 4.261 4.120 0.000 0.000 0.304 336 V C 1.695 177.726 176.094 -0.105 0.000 1.530 336 V CA 0.288 62.503 62.300 -0.140 0.000 1.080 336 V CB 0.005 31.708 31.823 -0.201 0.000 0.929 336 V HN 0.033 nan 8.190 nan 0.000 0.455 337 S N 0.933 116.592 115.700 -0.068 0.000 2.462 337 S HA -0.211 4.259 4.470 0.000 0.000 0.243 337 S C 1.782 176.351 174.600 -0.051 0.000 1.003 337 S CA 1.859 60.034 58.200 -0.042 0.000 0.970 337 S CB -0.766 62.425 63.200 -0.015 0.000 0.762 337 S HN 0.649 nan 8.310 nan 0.000 0.510 338 S N 2.212 117.876 115.700 -0.060 0.000 2.402 338 S HA -0.034 4.436 4.470 0.000 0.000 0.229 338 S C 0.279 174.837 174.600 -0.070 0.000 1.021 338 S CA 1.077 59.245 58.200 -0.054 0.000 0.974 338 S CB -0.348 62.823 63.200 -0.048 0.000 0.800 338 S HN 0.663 nan 8.310 nan 0.000 0.484 339 D N 1.548 121.885 120.400 -0.105 0.000 3.168 339 D HA 0.415 5.055 4.640 0.000 0.000 0.255 339 D C -0.098 176.074 176.300 -0.213 0.000 1.314 339 D CA -0.067 53.846 54.000 -0.144 0.000 0.900 339 D CB 0.083 40.781 40.800 -0.170 0.000 1.072 339 D HN 0.157 nan 8.370 nan 0.000 0.487 340 D N 0.419 120.727 120.400 -0.153 0.000 3.035 340 D HA 0.302 4.942 4.640 0.000 0.000 0.248 340 D C -0.294 175.974 176.300 -0.053 0.000 1.260 340 D CA -0.409 53.495 54.000 -0.159 0.000 1.058 340 D CB 0.752 41.516 40.800 -0.061 0.000 1.262 340 D HN 0.108 nan 8.370 nan 0.000 0.633 341 N N -1.643 117.086 118.700 0.048 0.000 2.092 341 N HA 0.177 4.917 4.740 0.000 0.000 0.218 341 N C -0.002 175.566 175.510 0.097 0.000 1.428 341 N CA 0.273 53.369 53.050 0.076 0.000 0.961 341 N CB -0.156 38.391 38.487 0.100 0.000 1.148 341 N HN 0.520 nan 8.380 nan 0.000 0.586 342 G N 0.642 109.502 108.800 0.100 0.000 2.247 342 G HA2 -0.319 3.642 3.960 0.000 0.000 0.265 342 G HA3 -0.319 3.642 3.960 0.000 0.000 0.265 342 G C -0.372 174.574 174.900 0.077 0.000 0.861 342 G CA 1.037 46.187 45.100 0.082 0.000 1.289 342 G HN 0.808 nan 8.290 nan 0.000 0.403 343 Q N -0.059 119.794 119.800 0.089 0.000 2.572 343 Q HA 0.504 4.845 4.340 0.000 0.000 0.284 343 Q C -0.438 175.560 176.000 -0.003 0.000 1.091 343 Q CA -0.613 55.214 55.803 0.040 0.000 0.840 343 Q CB 1.153 29.916 28.738 0.042 0.000 1.433 343 Q HN 0.448 nan 8.270 nan 0.000 0.471 344 D N 0.761 121.149 120.400 -0.021 0.000 2.312 344 D HA 0.193 4.834 4.640 0.000 0.000 0.252 344 D C 0.304 176.569 176.300 -0.058 0.000 1.150 344 D CA -0.036 53.953 54.000 -0.018 0.000 0.870 344 D CB 0.654 41.453 40.800 -0.003 0.000 1.153 344 D HN 0.486 nan 8.370 nan 0.000 0.457 345 L N 1.488 122.693 121.223 -0.030 0.000 2.766 345 L HA 0.098 4.438 4.340 0.000 0.000 0.242 345 L C 1.453 178.393 176.870 0.118 0.000 1.136 345 L CA -0.212 54.614 54.840 -0.024 0.000 0.933 345 L CB 0.126 42.176 42.059 -0.014 0.000 1.241 345 L HN 0.331 nan 8.230 nan 0.000 0.522 346 S N -0.084 115.670 115.700 0.091 0.000 2.507 346 S HA -0.101 4.369 4.470 0.000 0.000 0.235 346 S C 1.874 176.536 174.600 0.104 0.000 0.988 346 S CA 1.711 59.977 58.200 0.109 0.000 0.944 346 S CB -0.185 63.059 63.200 0.072 0.000 0.762 346 S HN 0.637 nan 8.310 nan 0.000 0.526 347 T N -2.714 111.886 114.554 0.077 0.000 2.978 347 T HA 0.224 4.574 4.350 0.000 0.000 0.248 347 T C 0.572 175.292 174.700 0.033 0.000 1.018 347 T CA -0.471 61.656 62.100 0.046 0.000 1.026 347 T CB -0.472 68.401 68.868 0.009 0.000 1.032 347 T HN 0.310 nan 8.240 nan 0.000 0.485 348 Y N 3.016 123.222 120.300 -0.158 0.000 2.709 348 Y HA 0.211 4.761 4.550 0.000 0.000 0.348 348 Y C 0.370 176.109 175.900 -0.268 0.000 1.267 348 Y CA 0.031 57.926 58.100 -0.342 0.000 1.486 348 Y CB 0.396 38.438 38.460 -0.698 0.000 1.356 348 Y HN 0.137 nan 8.280 nan 0.000 0.639 349 N N 5.102 123.465 118.700 -0.562 0.000 2.569 349 N HA 0.092 4.832 4.740 0.000 0.000 0.254 349 N C -0.424 174.963 175.510 -0.204 0.000 1.004 349 N CA -0.248 52.673 53.050 -0.215 0.000 0.904 349 N CB 0.183 38.542 38.487 -0.214 0.000 1.165 349 N HN 0.680 nan 8.380 nan 0.000 0.513 350 F N 0.999 121.154 119.950 0.342 0.000 2.259 350 F HA -0.090 4.438 4.527 0.000 0.000 0.298 350 F C 2.516 178.458 175.800 0.235 0.000 1.088 350 F CA 0.747 58.994 58.000 0.412 0.000 1.358 350 F CB -0.108 39.109 39.000 0.362 0.000 1.040 350 F HN 0.489 nan 8.300 nan 0.000 0.505 351 S N -0.431 115.468 115.700 0.332 0.000 2.561 351 S HA 0.194 4.664 4.470 0.000 0.000 0.225 351 S C 1.873 176.541 174.600 0.113 0.000 0.977 351 S CA 0.350 58.678 58.200 0.213 0.000 0.926 351 S CB -0.444 62.855 63.200 0.165 0.000 0.769 351 S HN 0.226 nan 8.310 nan 0.000 0.533 352 A N 3.278 126.126 122.820 0.046 0.000 1.844 352 A HA 0.086 4.406 4.320 0.000 0.000 0.212 352 A C 1.349 178.903 177.584 -0.049 0.000 1.221 352 A CA 0.803 52.814 52.037 -0.044 0.000 0.607 352 A CB -0.869 18.040 19.000 -0.151 0.000 0.878 352 A HN 0.714 nan 8.150 nan 0.000 0.451 353 D N 0.333 120.690 120.400 -0.072 0.000 2.232 353 D HA 0.278 4.918 4.640 0.000 0.000 0.242 353 D C 0.763 177.072 176.300 0.015 0.000 1.330 353 D CA 0.393 54.380 54.000 -0.022 0.000 0.954 353 D CB -0.318 40.519 40.800 0.061 0.000 1.202 353 D HN 0.234 nan 8.370 nan 0.000 0.530 354 G N -1.531 107.270 108.800 0.001 0.000 2.562 354 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 354 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 354 G C -0.043 174.876 174.900 0.033 0.000 1.196 354 G CA -0.772 44.254 45.100 -0.125 0.000 0.908 354 G HN 0.453 nan 8.290 nan 0.000 0.524 373 G N -1.243 107.625 108.800 0.114 0.000 4.504 373 G HA2 0.545 4.505 3.960 0.000 0.000 0.229 373 G HA3 0.545 4.505 3.960 0.000 0.000 0.229 373 G C -0.247 174.826 174.900 0.289 0.000 3.132 373 G CA 1.023 46.370 45.100 0.411 0.000 0.731 373 G HN 1.360 nan 8.290 nan 0.000 0.253 374 V N -0.894 119.162 119.914 0.237 0.000 3.889 374 V HA 0.216 4.336 4.120 0.000 0.000 0.184 374 V C 1.775 177.917 176.094 0.081 0.000 1.311 374 V CA 1.137 63.506 62.300 0.115 0.000 1.277 374 V CB 0.437 32.303 31.823 0.071 0.000 1.364 374 V HN 0.260 nan 8.190 nan 0.000 0.567 375 D N -0.984 119.477 120.400 0.100 0.000 2.224 375 D HA -0.173 4.467 4.640 0.000 0.000 0.205 375 D C 1.824 178.182 176.300 0.095 0.000 0.965 375 D CA 1.110 55.150 54.000 0.067 0.000 0.852 375 D CB 0.215 41.058 40.800 0.072 0.000 0.947 375 D HN 0.546 nan 8.370 nan 0.000 0.494 376 W N 0.792 122.075 121.300 -0.029 0.000 2.436 376 W HA -0.051 4.609 4.660 0.000 0.000 0.284 376 W C 1.990 178.487 176.519 -0.036 0.000 1.225 376 W CA 0.682 58.020 57.345 -0.012 0.000 1.271 376 W CB -0.169 29.299 29.460 0.013 0.000 1.114 376 W HN -0.171 nan 8.180 nan 0.000 0.559 377 M N 0.743 120.232 119.600 -0.184 0.000 2.213 377 M HA -0.128 4.353 4.480 0.000 0.000 0.263 377 M C 1.834 177.855 176.300 -0.464 0.000 1.062 377 M CA 1.568 56.615 55.300 -0.423 0.000 1.105 377 M CB -1.381 31.117 32.600 -0.170 0.000 1.385 377 M HN -0.034 nan 8.290 nan 0.000 0.417 378 R N 0.752 121.001 120.500 -0.418 0.000 2.073 378 R HA -0.072 4.268 4.340 0.000 0.000 0.234 378 R C 2.088 177.815 176.300 -0.955 0.000 1.134 378 R CA 1.272 56.944 56.100 -0.712 0.000 0.952 378 R CB -0.572 29.384 30.300 -0.573 0.000 0.850 378 R HN 0.398 nan 8.270 nan 0.000 0.433 379 K N 0.083 120.203 120.400 -0.466 0.000 2.211 379 K HA -0.147 4.173 4.320 0.000 0.000 0.204 379 K C 1.800 178.265 176.600 -0.224 0.000 1.047 379 K CA 1.123 57.318 56.287 -0.152 0.000 0.935 379 K CB -0.241 32.255 32.500 -0.006 0.000 0.728 379 K HN 0.052 nan 8.250 nan 0.000 0.452 380 L N 0.925 121.877 121.223 -0.451 0.000 2.013 380 L HA 0.029 4.369 4.340 0.000 0.000 0.204 380 L C 2.234 179.008 176.870 -0.160 0.000 1.081 380 L CA 1.713 56.335 54.840 -0.364 0.000 0.751 380 L CB -0.864 40.824 42.059 -0.619 0.000 0.901 380 L HN 0.090 nan 8.230 nan 0.000 0.440 381 A N -0.923 121.757 122.820 -0.233 0.000 2.084 381 A HA -0.247 4.073 4.320 0.000 0.000 0.221 381 A C 2.245 179.836 177.584 0.012 0.000 1.161 381 A CA 1.950 53.921 52.037 -0.109 0.000 0.653 381 A CB -1.272 17.607 19.000 -0.202 0.000 0.802 381 A HN 0.599 nan 8.150 nan 0.000 0.457 382 F N -0.547 119.325 119.950 -0.130 0.000 2.113 382 F HA -0.185 4.342 4.527 0.000 0.000 0.297 382 F C 2.786 178.518 175.800 -0.114 0.000 1.103 382 F CA 1.087 58.992 58.000 -0.159 0.000 1.248 382 F CB -0.113 38.664 39.000 -0.371 0.000 0.999 382 F HN 0.195 nan 8.300 nan 0.000 0.475 383 R N -0.595 119.883 120.500 -0.037 0.000 2.075 383 R HA -0.164 4.176 4.340 0.000 0.000 0.232 383 R C 1.844 177.985 176.300 -0.266 0.000 1.126 383 R CA 1.408 57.188 56.100 -0.533 0.000 0.963 383 R CB -0.825 29.003 30.300 -0.786 0.000 0.858 383 R HN 0.313 nan 8.270 nan 0.000 0.435 384 Y N 0.405 120.652 120.300 -0.087 0.000 2.616 384 Y HA -0.063 4.487 4.550 0.000 0.000 0.296 384 Y C 2.459 178.357 175.900 -0.003 0.000 1.154 384 Y CA 0.861 58.945 58.100 -0.027 0.000 1.325 384 Y CB -0.040 38.394 38.460 -0.044 0.000 1.007 384 Y HN -0.014 nan 8.280 nan 0.000 0.542 385 R N -0.533 120.046 120.500 0.132 0.000 2.206 385 R HA 0.014 4.354 4.340 0.000 0.000 0.198 385 R C 2.180 178.540 176.300 0.100 0.000 0.986 385 R CA 0.303 56.472 56.100 0.116 0.000 1.029 385 R CB 0.148 30.529 30.300 0.135 0.000 0.966 385 R HN -0.010 nan 8.270 nan 0.000 0.487 386 R N 0.089 120.637 120.500 0.081 0.000 2.073 386 R HA 0.019 4.359 4.340 0.000 0.000 0.229 386 R C 1.816 178.194 176.300 0.131 0.000 1.120 386 R CA 1.483 57.645 56.100 0.102 0.000 0.967 386 R CB -0.577 29.742 30.300 0.031 0.000 0.862 386 R HN 0.070 nan 8.270 nan 0.000 0.436 387 V N 1.339 121.333 119.914 0.134 0.000 2.282 387 V HA -0.301 3.819 4.120 0.000 0.000 0.249 387 V C 2.358 178.516 176.094 0.107 0.000 1.057 387 V CA 2.305 64.674 62.300 0.114 0.000 1.032 387 V CB -0.570 31.281 31.823 0.046 0.000 0.645 387 V HN 0.401 nan 8.190 nan 0.000 0.447 388 K N 0.113 120.562 120.400 0.082 0.000 2.063 388 K HA -0.232 4.088 4.320 0.000 0.000 0.208 388 K C 2.120 178.792 176.600 0.119 0.000 1.048 388 K CA 1.958 58.281 56.287 0.061 0.000 0.928 388 K CB -0.175 32.349 32.500 0.039 0.000 0.713 388 K HN 0.615 nan 8.250 nan 0.000 0.442 389 E N 0.139 120.406 120.200 0.111 0.000 2.077 389 E HA -0.204 4.146 4.350 0.000 0.000 0.193 389 E C 2.091 178.762 176.600 0.119 0.000 0.989 389 E CA 1.543 58.005 56.400 0.104 0.000 0.800 389 E CB -0.121 29.635 29.700 0.093 0.000 0.746 389 E HN 0.410 nan 8.360 nan 0.000 0.452 390 M N -0.246 119.450 119.600 0.160 0.000 2.319 390 M HA -0.116 4.365 4.480 0.000 0.000 0.265 390 M C 2.127 178.569 176.300 0.238 0.000 1.068 390 M CA 0.994 56.429 55.300 0.227 0.000 1.118 390 M CB -0.149 32.582 32.600 0.218 0.000 1.395 390 M HN 0.152 nan 8.290 nan 0.000 0.435 391 Y N 1.617 121.956 120.300 0.066 0.000 2.224 391 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 391 Y C 1.980 177.894 175.900 0.024 0.000 1.146 391 Y CA 1.585 59.709 58.100 0.041 0.000 1.182 391 Y CB -0.060 38.413 38.460 0.021 0.000 0.983 391 Y HN 0.267 nan 8.280 nan 0.000 0.524 392 N N -0.858 117.964 118.700 0.204 0.000 2.416 392 N HA -0.089 4.651 4.740 0.000 0.000 0.177 392 N C 1.774 177.243 175.510 -0.068 0.000 1.036 392 N CA 1.537 54.637 53.050 0.083 0.000 0.901 392 N CB -0.361 38.196 38.487 0.116 0.000 0.976 392 N HN 0.549 nan 8.380 nan 0.000 0.444 393 T N -2.938 111.529 114.554 -0.146 0.000 3.051 393 T HA 0.043 4.394 4.350 0.000 0.000 0.255 393 T C 1.038 175.376 174.700 -0.604 0.000 1.085 393 T CA 0.417 62.286 62.100 -0.385 0.000 1.109 393 T CB -0.287 68.276 68.868 -0.508 0.000 0.921 393 T HN 0.164 nan 8.240 nan 0.000 0.488 394 Y N 1.454 121.688 120.300 -0.110 0.000 2.696 394 Y HA 0.398 4.948 4.550 0.000 0.000 0.260 394 Y C 1.913 177.674 175.900 -0.232 0.000 1.165 394 Y CA -1.032 56.971 58.100 -0.161 0.000 1.189 394 Y CB 0.435 38.785 38.460 -0.184 0.000 1.180 394 Y HN 0.276 nan 8.280 nan 0.000 0.538 395 K N -0.642 119.644 120.400 -0.190 0.000 2.217 395 K HA -0.016 4.304 4.320 0.000 0.000 0.202 395 K C 0.626 177.128 176.600 -0.164 0.000 1.051 395 K CA 1.436 57.532 56.287 -0.318 0.000 0.952 395 K CB 0.071 32.320 32.500 -0.419 0.000 0.736 395 K HN 0.106 nan 8.250 nan 0.000 0.453 396 N N 0.468 119.106 118.700 -0.103 0.000 2.200 396 N HA 0.020 4.760 4.740 0.000 0.000 0.224 396 N C -0.671 174.830 175.510 -0.015 0.000 1.179 396 N CA 0.117 53.135 53.050 -0.053 0.000 0.877 396 N CB 0.766 39.220 38.487 -0.055 0.000 1.072 396 N HN 0.223 nan 8.380 nan 0.000 0.519 397 N N 0.250 118.951 118.700 0.002 0.000 2.636 397 N HA 0.119 4.859 4.740 0.000 0.000 0.287 397 N C 0.725 176.274 175.510 0.066 0.000 1.817 397 N CA -0.065 53.022 53.050 0.062 0.000 0.842 397 N CB 0.173 38.708 38.487 0.080 0.000 1.353 397 N HN -0.304 nan 8.380 nan 0.000 0.500 398 V N -0.417 119.458 119.914 -0.066 0.000 2.343 398 V HA -0.072 4.048 4.120 0.000 0.000 0.247 398 V C 2.273 178.093 176.094 -0.456 0.000 1.051 398 V CA 2.348 64.458 62.300 -0.316 0.000 1.036 398 V CB -0.645 30.898 31.823 -0.466 0.000 0.654 398 V HN 0.592 nan 8.190 nan 0.000 0.451 399 G N -0.421 108.222 108.800 -0.262 0.000 2.598 399 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 399 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 399 G C 1.473 176.307 174.900 -0.109 0.000 1.131 399 G CA 0.782 45.791 45.100 -0.151 0.000 0.785 399 G HN 0.587 nan 8.290 nan 0.000 0.539 400 G N 0.599 109.358 108.800 -0.068 0.000 2.426 400 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 400 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 400 G C 1.626 176.407 174.900 -0.199 0.000 1.156 400 G CA 0.629 45.725 45.100 -0.006 0.000 0.802 400 G HN 0.424 nan 8.290 nan 0.000 0.534 401 L N -0.457 120.475 121.223 -0.485 0.000 2.270 401 L HA 0.285 4.625 4.340 0.000 0.000 0.210 401 L C 2.377 178.846 176.870 -0.668 0.000 1.104 401 L CA 0.603 54.877 54.840 -0.943 0.000 0.804 401 L CB -0.033 41.251 42.059 -1.292 0.000 0.937 401 L HN 0.095 nan 8.230 nan 0.000 0.450 402 I N 0.334 120.590 120.570 -0.523 0.000 2.617 402 I HA 0.172 4.342 4.170 0.000 0.000 0.256 402 I C 1.438 177.428 176.117 -0.212 0.000 1.167 402 I CA 0.988 62.041 61.300 -0.413 0.000 1.469 402 I CB -0.716 36.982 38.000 -0.503 0.000 1.098 402 I HN 0.444 nan 8.210 nan 0.000 0.436 403 G N -0.176 108.523 108.800 -0.170 0.000 2.752 403 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 403 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 403 G C 0.010 174.883 174.900 -0.044 0.000 1.367 403 G CA -0.133 44.919 45.100 -0.080 0.000 0.879 403 G HN 0.267 nan 8.290 nan 0.000 0.563 404 T N 1.897 116.440 114.554 -0.019 0.000 2.888 404 T HA 0.674 5.024 4.350 0.000 0.000 0.284 404 T C -0.697 174.001 174.700 -0.003 0.000 1.017 404 T CA -0.125 61.974 62.100 -0.002 0.000 1.022 404 T CB 1.978 70.850 68.868 0.006 0.000 1.013 404 T HN 0.703 nan 8.240 nan 0.000 0.465 405 P HA 0.204 nan 4.420 nan 0.000 0.253 405 P C 0.762 178.075 177.300 0.022 0.000 1.260 405 P CA 0.120 63.228 63.100 0.013 0.000 0.800 405 P CB 0.411 32.118 31.700 0.012 0.000 1.162 406 K N 0.687 121.091 120.400 0.008 0.000 2.097 406 K HA -0.131 4.189 4.320 0.000 0.000 0.206 406 K C 2.325 178.964 176.600 0.064 0.000 1.049 406 K CA 1.068 57.361 56.287 0.009 0.000 0.933 406 K CB -0.109 32.363 32.500 -0.047 0.000 0.717 406 K HN 0.111 nan 8.250 nan 0.000 0.442 407 R N 1.553 122.091 120.500 0.064 0.000 2.096 407 R HA -0.166 4.174 4.340 0.000 0.000 0.235 407 R C 1.505 177.954 176.300 0.249 0.000 1.127 407 R CA 1.599 57.825 56.100 0.210 0.000 0.968 407 R CB 0.079 30.467 30.300 0.147 0.000 0.861 407 R HN 0.052 nan 8.270 nan 0.000 0.440 408 E N -0.306 119.966 120.200 0.121 0.000 2.107 408 E HA -0.110 4.240 4.350 0.000 0.000 0.191 408 E C 1.921 178.555 176.600 0.057 0.000 0.982 408 E CA 1.930 58.372 56.400 0.069 0.000 0.809 408 E CB -0.097 29.626 29.700 0.037 0.000 0.756 408 E HN 0.578 nan 8.360 nan 0.000 0.459 409 T N -2.484 112.117 114.554 0.079 0.000 3.043 409 T HA -0.105 4.246 4.350 0.000 0.000 0.263 409 T C 1.644 176.399 174.700 0.091 0.000 1.094 409 T CA 0.448 62.584 62.100 0.060 0.000 1.127 409 T CB -0.359 68.541 68.868 0.052 0.000 0.905 409 T HN 0.341 nan 8.240 nan 0.000 0.490 410 W N 1.820 123.078 121.300 -0.070 0.000 2.453 410 W HA 0.299 4.959 4.660 0.000 0.000 0.289 410 W C 1.554 178.013 176.519 -0.100 0.000 1.215 410 W CA 0.180 57.468 57.345 -0.094 0.000 1.297 410 W CB -0.351 29.047 29.460 -0.104 0.000 1.113 410 W HN 0.181 nan 8.180 nan 0.000 0.551 411 L N 0.471 121.526 121.223 -0.280 0.000 2.156 411 L HA -0.158 4.182 4.340 0.000 0.000 0.208 411 L C 2.480 179.159 176.870 -0.319 0.000 1.095 411 L CA 1.284 55.825 54.840 -0.499 0.000 0.770 411 L CB -0.870 41.017 42.059 -0.288 0.000 0.914 411 L HN 0.076 nan 8.230 nan 0.000 0.439 412 Q N -0.374 119.321 119.800 -0.176 0.000 2.172 412 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 412 Q C 2.155 178.077 176.000 -0.129 0.000 0.964 412 Q CA 0.921 56.650 55.803 -0.123 0.000 0.855 412 Q CB -0.045 28.654 28.738 -0.066 0.000 0.918 412 Q HN 0.333 nan 8.270 nan 0.000 0.444 413 L N 0.883 122.023 121.223 -0.139 0.000 2.007 413 L HA -0.109 4.231 4.340 0.000 0.000 0.205 413 L C 2.185 178.944 176.870 -0.184 0.000 1.073 413 L CA 1.620 56.387 54.840 -0.120 0.000 0.744 413 L CB -0.231 41.786 42.059 -0.071 0.000 0.898 413 L HN -0.009 nan 8.230 nan 0.000 0.435 414 R N -0.051 120.260 120.500 -0.314 0.000 2.170 414 R HA -0.136 4.204 4.340 0.000 0.000 0.242 414 R C 2.070 178.225 176.300 -0.242 0.000 1.145 414 R CA 1.274 57.162 56.100 -0.355 0.000 0.984 414 R CB -1.064 28.885 30.300 -0.585 0.000 0.869 414 R HN 0.570 nan 8.270 nan 0.000 0.455 415 A N 1.057 123.748 122.820 -0.215 0.000 1.897 415 A HA -0.116 4.204 4.320 0.000 0.000 0.215 415 A C 1.991 179.517 177.584 -0.098 0.000 1.181 415 A CA 0.934 52.884 52.037 -0.146 0.000 0.620 415 A CB -0.183 18.737 19.000 -0.134 0.000 0.821 415 A HN 0.308 nan 8.150 nan 0.000 0.443 416 E N -0.557 119.587 120.200 -0.093 0.000 2.072 416 E HA -0.174 4.176 4.350 0.000 0.000 0.191 416 E C 1.966 178.531 176.600 -0.059 0.000 0.985 416 E CA 1.180 57.543 56.400 -0.061 0.000 0.801 416 E CB -0.278 29.390 29.700 -0.053 0.000 0.750 416 E HN 0.501 nan 8.360 nan 0.000 0.452 417 L N 1.766 122.940 121.223 -0.082 0.000 1.994 417 L HA -0.187 4.153 4.340 0.000 0.000 0.208 417 L C 2.092 178.923 176.870 -0.065 0.000 1.071 417 L CA 1.839 56.630 54.840 -0.082 0.000 0.745 417 L CB -0.278 41.724 42.059 -0.095 0.000 0.892 417 L HN -0.059 nan 8.230 nan 0.000 0.431 418 E N -0.013 120.154 120.200 -0.055 0.000 2.160 418 E HA -0.199 4.151 4.350 0.000 0.000 0.195 418 E C 2.138 178.743 176.600 0.010 0.000 0.991 418 E CA 1.298 57.691 56.400 -0.013 0.000 0.810 418 E CB -0.389 29.297 29.700 -0.024 0.000 0.742 418 E HN 0.676 nan 8.360 nan 0.000 0.466 419 A N 0.810 123.627 122.820 -0.006 0.000 1.872 419 A HA -0.076 4.244 4.320 0.000 0.000 0.214 419 A C 2.283 179.891 177.584 0.039 0.000 1.187 419 A CA 0.927 52.973 52.037 0.015 0.000 0.614 419 A CB -0.606 18.395 19.000 0.002 0.000 0.826 419 A HN 0.257 nan 8.150 nan 0.000 0.442 420 L N 0.374 121.610 121.223 0.021 0.000 2.131 420 L HA -0.108 4.232 4.340 0.000 0.000 0.210 420 L C 2.375 179.300 176.870 0.093 0.000 1.092 420 L CA 2.255 57.127 54.840 0.054 0.000 0.759 420 L CB -0.246 41.819 42.059 0.009 0.000 0.903 420 L HN 0.531 nan 8.230 nan 0.000 0.435 421 T N -4.785 109.747 114.554 -0.036 0.000 3.144 421 T HA 0.082 4.432 4.350 0.000 0.000 0.249 421 T C 0.270 175.122 174.700 0.254 0.000 1.089 421 T CA 0.148 62.172 62.100 -0.127 0.000 0.989 421 T CB -0.420 68.228 68.868 -0.367 0.000 0.992 421 T HN 0.419 nan 8.240 nan 0.000 0.540 422 D N 1.996 122.508 120.400 0.185 0.000 2.697 422 D HA -0.188 4.452 4.640 0.000 0.000 0.238 422 D C 0.534 176.936 176.300 0.170 0.000 1.152 422 D CA 0.797 54.876 54.000 0.132 0.000 0.666 422 D CB -2.038 38.785 40.800 0.037 0.000 1.037 422 D HN 0.689 nan 8.370 nan 0.000 0.423 423 L N -3.077 118.255 121.223 0.183 0.000 3.865 423 L HA -0.268 4.072 4.340 0.000 0.000 0.408 423 L C 1.923 178.987 176.870 0.323 0.000 1.209 423 L CA 0.476 55.450 54.840 0.224 0.000 0.940 423 L CB -1.764 40.435 42.059 0.234 0.000 1.971 423 L HN 0.461 nan 8.230 nan 0.000 0.899 424 W N 1.097 122.461 121.300 0.107 0.000 2.332 424 W HA -0.248 4.412 4.660 0.000 0.000 0.321 424 W C 2.015 178.554 176.519 0.033 0.000 1.219 424 W CA 2.186 59.503 57.345 -0.046 0.000 1.277 424 W CB -0.246 29.094 29.460 -0.200 0.000 1.161 424 W HN 0.392 nan 8.180 nan 0.000 0.476 425 L N 1.585 123.024 121.223 0.360 0.000 2.043 425 L HA -0.253 4.087 4.340 0.000 0.000 0.212 425 L C 2.492 179.430 176.870 0.113 0.000 1.075 425 L CA 2.969 57.948 54.840 0.231 0.000 0.752 425 L CB -1.279 40.895 42.059 0.192 0.000 0.891 425 L HN -0.107 nan 8.230 nan 0.000 0.432 426 T N -1.563 113.069 114.554 0.130 0.000 2.665 426 T HA -0.253 4.097 4.350 0.000 0.000 0.268 426 T C 1.709 176.425 174.700 0.027 0.000 1.035 426 T CA 1.971 64.114 62.100 0.072 0.000 1.151 426 T CB -0.484 68.448 68.868 0.107 0.000 0.862 426 T HN 0.495 nan 8.240 nan 0.000 0.438 427 H N 1.086 120.110 119.070 -0.078 0.000 2.326 427 H HA -0.009 4.547 4.556 0.000 0.000 0.301 427 H C 2.716 177.941 175.328 -0.172 0.000 1.081 427 H CA 1.708 57.675 56.048 -0.136 0.000 1.334 427 H CB -0.518 29.127 29.762 -0.195 0.000 1.385 427 H HN 0.441 nan 8.280 nan 0.000 0.504 428 S N 0.276 115.935 115.700 -0.068 0.000 2.383 428 S HA -0.111 4.359 4.470 0.000 0.000 0.227 428 S C 2.189 176.692 174.600 -0.162 0.000 1.026 428 S CA 0.916 59.057 58.200 -0.098 0.000 0.981 428 S CB -0.648 62.525 63.200 -0.044 0.000 0.818 428 S HN 0.307 nan 8.310 nan 0.000 0.472 429 L N 1.201 122.344 121.223 -0.133 0.000 2.042 429 L HA -0.102 4.238 4.340 0.000 0.000 0.210 429 L C 2.826 179.592 176.870 -0.173 0.000 1.076 429 L CA 1.507 56.243 54.840 -0.174 0.000 0.749 429 L CB -0.469 41.519 42.059 -0.117 0.000 0.893 429 L HN 0.350 nan 8.230 nan 0.000 0.432 430 K N -0.307 120.007 120.400 -0.142 0.000 2.160 430 K HA -0.216 4.104 4.320 0.000 0.000 0.206 430 K C 2.077 178.589 176.600 -0.146 0.000 1.047 430 K CA 1.496 57.697 56.287 -0.144 0.000 0.930 430 K CB -0.184 32.222 32.500 -0.156 0.000 0.720 430 K HN 0.351 nan 8.250 nan 0.000 0.450 431 A N 1.125 123.864 122.820 -0.134 0.000 1.878 431 A HA -0.032 4.288 4.320 0.000 0.000 0.213 431 A C 2.121 179.614 177.584 -0.153 0.000 1.192 431 A CA 0.675 52.644 52.037 -0.113 0.000 0.619 431 A CB -0.477 18.535 19.000 0.019 0.000 0.837 431 A HN 0.107 nan 8.150 nan 0.000 0.446 432 L N 0.274 121.349 121.223 -0.246 0.000 2.012 432 L HA -0.242 4.098 4.340 0.000 0.000 0.210 432 L C 2.187 178.880 176.870 -0.296 0.000 1.073 432 L CA 1.391 56.002 54.840 -0.382 0.000 0.748 432 L CB -0.605 41.088 42.059 -0.610 0.000 0.891 432 L HN 0.378 nan 8.230 nan 0.000 0.431 433 N N -0.330 118.224 118.700 -0.242 0.000 2.309 433 N HA -0.142 4.599 4.740 0.000 0.000 0.182 433 N C 1.730 177.143 175.510 -0.162 0.000 1.018 433 N CA 0.946 53.882 53.050 -0.189 0.000 0.876 433 N CB -0.102 38.291 38.487 -0.156 0.000 0.972 433 N HN 0.184 nan 8.380 nan 0.000 0.434 434 L N 1.141 122.260 121.223 -0.173 0.000 2.095 434 L HA 0.151 4.491 4.340 0.000 0.000 0.204 434 L C 1.937 178.695 176.870 -0.185 0.000 1.080 434 L CA 0.990 55.732 54.840 -0.163 0.000 0.759 434 L CB -0.522 41.435 42.059 -0.169 0.000 0.914 434 L HN 0.003 nan 8.230 nan 0.000 0.439 435 I N -0.359 120.060 120.570 -0.251 0.000 2.286 435 I HA -0.297 3.873 4.170 0.000 0.000 0.248 435 I C 2.385 178.416 176.117 -0.142 0.000 1.115 435 I CA 1.217 62.345 61.300 -0.286 0.000 1.392 435 I CB -0.440 37.304 38.000 -0.426 0.000 1.065 435 I HN 0.428 nan 8.210 nan 0.000 0.418 436 N N 0.573 119.190 118.700 -0.138 0.000 2.062 436 N HA -0.173 4.567 4.740 0.000 0.000 0.191 436 N C 2.125 177.596 175.510 -0.065 0.000 1.042 436 N CA 2.016 55.011 53.050 -0.092 0.000 0.845 436 N CB 0.022 38.434 38.487 -0.126 0.000 1.024 436 N HN 0.351 nan 8.380 nan 0.000 0.424 437 S N 0.722 116.375 115.700 -0.077 0.000 2.383 437 S HA -0.071 4.399 4.470 0.000 0.000 0.229 437 S C 1.064 175.636 174.600 -0.045 0.000 1.030 437 S CA 0.461 58.628 58.200 -0.056 0.000 1.002 437 S CB -0.281 62.882 63.200 -0.061 0.000 0.829 437 S HN 0.212 nan 8.310 nan 0.000 0.467 438 R N 2.756 123.220 120.500 -0.060 0.000 2.522 438 R HA 0.141 4.481 4.340 0.000 0.000 0.284 438 R C -1.153 175.125 176.300 -0.036 0.000 1.032 438 R CA -0.990 55.081 56.100 -0.050 0.000 1.049 438 R CB 0.279 30.538 30.300 -0.067 0.000 0.956 438 R HN 0.337 nan 8.270 nan 0.000 0.422 439 P HA -0.213 nan 4.420 nan 0.000 0.213 439 P C -0.095 177.167 177.300 -0.064 0.000 1.170 439 P CA 1.563 64.632 63.100 -0.051 0.000 0.902 439 P CB 0.130 31.785 31.700 -0.075 0.000 0.789 440 N N -0.857 117.785 118.700 -0.098 0.000 2.346 440 N HA 0.097 4.837 4.740 0.000 0.000 0.225 440 N C -0.303 175.191 175.510 -0.028 0.000 1.144 440 N CA 0.140 53.135 53.050 -0.091 0.000 0.837 440 N CB -0.206 38.182 38.487 -0.164 0.000 1.069 440 N HN 0.180 nan 8.380 nan 0.000 0.487 441 C N 0.621 119.931 119.300 0.017 0.000 2.455 441 C HA 0.595 5.055 4.460 0.000 0.000 0.320 441 C C 0.279 175.328 174.990 0.099 0.000 1.226 441 C CA -0.723 58.365 59.018 0.116 0.000 1.569 441 C CB 1.856 29.686 27.740 0.150 0.000 2.200 441 C HN -0.019 nan 8.230 nan 0.000 0.491 442 V N 3.799 123.799 119.914 0.143 0.000 2.656 442 V HA 0.464 4.584 4.120 0.000 0.000 0.307 442 V C -0.636 175.603 176.094 0.241 0.000 1.051 442 V CA -0.552 61.814 62.300 0.109 0.000 0.893 442 V CB 2.051 33.832 31.823 -0.069 0.000 0.999 442 V HN 0.794 nan 8.190 nan 0.000 0.426 443 N N 2.659 121.524 118.700 0.275 0.000 2.426 443 N HA 0.559 5.299 4.740 0.000 0.000 0.257 443 N C -0.827 175.059 175.510 0.626 0.000 1.002 443 N CA -0.037 53.306 53.050 0.488 0.000 0.942 443 N CB 1.952 40.583 38.487 0.240 0.000 1.112 443 N HN 0.406 nan 8.380 nan 0.000 0.499 444 V N 2.669 122.967 119.914 0.640 0.000 2.769 444 V HA 0.503 4.623 4.120 0.000 0.000 0.312 444 V C -0.389 175.968 176.094 0.438 0.000 1.061 444 V CA -0.890 61.712 62.300 0.504 0.000 0.931 444 V CB 2.271 34.334 31.823 0.399 0.000 1.010 444 V HN 0.417 nan 8.190 nan 0.000 0.433 445 L N 4.574 125.891 121.223 0.157 0.000 2.386 445 L HA 0.827 5.167 4.340 0.000 0.000 0.271 445 L C -1.024 175.954 176.870 0.179 0.000 0.993 445 L CA -0.175 54.650 54.840 -0.025 0.000 0.819 445 L CB 2.135 43.761 42.059 -0.722 0.000 1.294 445 L HN 0.413 nan 8.230 nan 0.000 0.414 446 V N 4.001 124.049 119.914 0.225 0.000 2.419 446 V HA 0.483 4.603 4.120 0.000 0.000 0.287 446 V C -0.128 176.064 176.094 0.162 0.000 1.017 446 V CA -0.336 62.104 62.300 0.232 0.000 0.844 446 V CB 1.474 33.480 31.823 0.305 0.000 1.011 446 V HN 0.892 nan 8.190 nan 0.000 0.429 447 T N 1.812 116.430 114.554 0.107 0.000 2.940 447 T HA 0.369 4.720 4.350 0.000 0.000 0.288 447 T C 1.283 176.030 174.700 0.079 0.000 1.033 447 T CA 0.414 62.566 62.100 0.087 0.000 1.033 447 T CB 1.862 70.759 68.868 0.048 0.000 1.079 447 T HN 0.848 nan 8.240 nan 0.000 0.496 448 T N 0.473 115.081 114.554 0.090 0.000 3.054 448 T HA 0.146 4.496 4.350 0.000 0.000 0.259 448 T C 0.899 175.659 174.700 0.101 0.000 1.092 448 T CA 0.387 62.538 62.100 0.084 0.000 1.121 448 T CB -0.445 68.478 68.868 0.092 0.000 0.912 448 T HN 0.585 nan 8.240 nan 0.000 0.489 449 T N 2.883 117.505 114.554 0.114 0.000 2.856 449 T HA 0.193 4.543 4.350 0.000 0.000 0.306 449 T C 0.142 174.910 174.700 0.113 0.000 1.062 449 T CA -0.405 61.771 62.100 0.126 0.000 1.083 449 T CB 0.784 69.711 68.868 0.099 0.000 0.984 449 T HN 0.400 nan 8.240 nan 0.000 0.542 450 Q N 0.610 120.497 119.800 0.145 0.000 2.421 450 Q HA 0.113 4.453 4.340 0.000 0.000 0.255 450 Q C 1.154 177.232 176.000 0.130 0.000 1.013 450 Q CA -0.610 55.291 55.803 0.163 0.000 0.895 450 Q CB 0.591 29.482 28.738 0.255 0.000 1.271 450 Q HN 0.455 nan 8.270 nan 0.000 0.460 451 L N 2.974 124.280 121.223 0.137 0.000 1.971 451 L HA -0.286 4.054 4.340 0.000 0.000 0.215 451 L C 1.813 178.736 176.870 0.089 0.000 1.072 451 L CA 1.865 56.766 54.840 0.102 0.000 0.758 451 L CB -0.440 41.704 42.059 0.142 0.000 0.889 451 L HN 0.755 nan 8.230 nan 0.000 0.433 452 I N -0.310 120.351 120.570 0.151 0.000 2.163 452 I HA -0.204 3.966 4.170 0.000 0.000 0.243 452 I C -0.015 176.062 176.117 -0.067 0.000 1.085 452 I CA 1.684 63.033 61.300 0.082 0.000 1.347 452 I CB -2.772 35.372 38.000 0.239 0.000 1.044 452 I HN 0.239 nan 8.210 nan 0.000 0.408 453 P HA -0.074 nan 4.420 nan 0.000 0.215 453 P C 1.797 179.032 177.300 -0.108 0.000 1.157 453 P CA 1.995 64.972 63.100 -0.203 0.000 0.863 453 P CB -0.024 31.612 31.700 -0.107 0.000 0.787 454 A N -0.205 122.587 122.820 -0.047 0.000 1.903 454 A HA -0.232 4.088 4.320 0.000 0.000 0.219 454 A C 2.197 179.760 177.584 -0.036 0.000 1.191 454 A CA 1.888 53.896 52.037 -0.049 0.000 0.638 454 A CB -1.845 17.143 19.000 -0.021 0.000 0.823 454 A HN 0.117 nan 8.150 nan 0.000 0.451 455 L N -1.017 120.200 121.223 -0.011 0.000 2.083 455 L HA -0.210 4.130 4.340 0.000 0.000 0.209 455 L C 3.076 179.971 176.870 0.042 0.000 1.083 455 L CA 1.022 55.898 54.840 0.060 0.000 0.752 455 L CB -0.686 41.407 42.059 0.057 0.000 0.899 455 L HN 0.467 nan 8.230 nan 0.000 0.433 456 A N 0.269 123.062 122.820 -0.046 0.000 1.858 456 A HA -0.249 4.071 4.320 0.000 0.000 0.216 456 A C 2.425 179.954 177.584 -0.091 0.000 1.190 456 A CA 1.960 53.938 52.037 -0.098 0.000 0.617 456 A CB -0.466 18.445 19.000 -0.148 0.000 0.827 456 A HN 0.308 nan 8.150 nan 0.000 0.443 457 K N -0.357 119.979 120.400 -0.106 0.000 2.009 457 K HA -0.136 4.185 4.320 0.000 0.000 0.210 457 K C 1.843 178.473 176.600 0.050 0.000 1.049 457 K CA 1.832 58.065 56.287 -0.090 0.000 0.929 457 K CB -0.389 31.973 32.500 -0.230 0.000 0.714 457 K HN 0.197 nan 8.250 nan 0.000 0.440 458 V N 1.714 121.650 119.914 0.037 0.000 2.380 458 V HA -0.275 3.845 4.120 0.000 0.000 0.251 458 V C 2.267 178.431 176.094 0.116 0.000 1.063 458 V CA 1.697 64.066 62.300 0.115 0.000 1.055 458 V CB -0.339 31.591 31.823 0.179 0.000 0.657 458 V HN 0.331 nan 8.190 nan 0.000 0.455 459 L N -1.128 120.121 121.223 0.043 0.000 2.044 459 L HA -0.091 4.249 4.340 0.000 0.000 0.205 459 L C 2.276 179.133 176.870 -0.022 0.000 1.075 459 L CA 1.311 56.120 54.840 -0.051 0.000 0.747 459 L CB -0.435 41.538 42.059 -0.142 0.000 0.903 459 L HN 0.262 nan 8.230 nan 0.000 0.435 460 L N -1.588 119.614 121.223 -0.036 0.000 2.362 460 L HA -0.198 4.142 4.340 0.000 0.000 0.219 460 L C 1.580 178.552 176.870 0.169 0.000 1.134 460 L CA 0.996 55.845 54.840 0.016 0.000 0.807 460 L CB -0.292 41.708 42.059 -0.098 0.000 0.927 460 L HN 0.247 nan 8.230 nan 0.000 0.447 461 Y N -0.263 120.089 120.300 0.087 0.000 2.468 461 Y HA 0.233 4.783 4.550 0.000 0.000 0.268 461 Y C 1.645 177.579 175.900 0.058 0.000 1.177 461 Y CA 0.220 58.356 58.100 0.060 0.000 1.265 461 Y CB 0.376 38.829 38.460 -0.012 0.000 1.103 461 Y HN 0.194 nan 8.280 nan 0.000 0.522 462 G N 0.779 109.694 108.800 0.191 0.000 2.221 462 G HA2 -0.294 3.667 3.960 0.000 0.000 0.265 462 G HA3 -0.294 3.667 3.960 0.000 0.000 0.265 462 G C 0.592 175.523 174.900 0.052 0.000 1.041 462 G CA 0.662 45.830 45.100 0.113 0.000 0.807 462 G HN 0.486 nan 8.290 nan 0.000 0.502 463 L N -0.322 120.948 121.223 0.077 0.000 2.640 463 L HA 0.265 4.605 4.340 0.000 0.000 0.230 463 L C 2.711 179.627 176.870 0.076 0.000 1.123 463 L CA 0.631 55.505 54.840 0.056 0.000 0.900 463 L CB -0.021 42.141 42.059 0.170 0.000 1.146 463 L HN 0.295 nan 8.230 nan 0.000 0.484 464 G N -0.357 108.449 108.800 0.009 0.000 2.462 464 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 464 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 464 G C 1.746 176.604 174.900 -0.070 0.000 1.121 464 G CA 1.169 46.198 45.100 -0.119 0.000 0.758 464 G HN 0.331 nan 8.290 nan 0.000 0.559 465 S N -0.110 115.545 115.700 -0.076 0.000 2.383 465 S HA -0.092 4.378 4.470 0.000 0.000 0.227 465 S C 2.403 176.951 174.600 -0.086 0.000 1.026 465 S CA 1.797 59.953 58.200 -0.073 0.000 0.981 465 S CB -0.210 62.943 63.200 -0.078 0.000 0.818 465 S HN 0.517 nan 8.310 nan 0.000 0.472 466 V N -2.191 117.620 119.914 -0.170 0.000 3.506 466 V HA 0.456 4.576 4.120 0.000 0.000 0.263 466 V C 0.229 176.094 176.094 -0.381 0.000 1.203 466 V CA 0.045 62.145 62.300 -0.333 0.000 1.133 466 V CB -0.785 30.693 31.823 -0.576 0.000 0.802 466 V HN 0.387 nan 8.190 nan 0.000 0.459 467 F N 3.878 123.863 119.950 0.058 0.000 2.366 467 F HA 0.570 5.097 4.527 0.000 0.000 0.366 467 F C -2.235 173.681 175.800 0.193 0.000 1.096 467 F CA -2.707 55.363 58.000 0.117 0.000 1.060 467 F CB 1.836 40.905 39.000 0.115 0.000 1.282 467 F HN 0.001 nan 8.300 nan 0.000 0.450 468 P HA -0.023 nan 4.420 nan 0.000 0.265 468 P C 1.063 178.453 177.300 0.150 0.000 1.193 468 P CA 0.219 63.475 63.100 0.259 0.000 0.765 468 P CB 1.556 33.381 31.700 0.208 0.000 0.823 469 I N 2.470 123.025 120.570 -0.026 0.000 2.423 469 I HA -0.233 3.937 4.170 0.000 0.000 0.254 469 I C 1.809 177.730 176.117 -0.327 0.000 1.151 469 I CA 1.404 62.427 61.300 -0.461 0.000 1.421 469 I CB -0.039 37.492 38.000 -0.782 0.000 1.079 469 I HN 0.398 nan 8.210 nan 0.000 0.431 470 E N -0.321 119.807 120.200 -0.119 0.000 2.494 470 E HA -0.106 4.244 4.350 0.000 0.000 0.193 470 E C 0.566 177.227 176.600 0.101 0.000 1.074 470 E CA 0.344 56.724 56.400 -0.034 0.000 0.867 470 E CB -0.403 29.378 29.700 0.134 0.000 0.924 470 E HN 0.503 nan 8.360 nan 0.000 0.502 471 N N 0.433 119.163 118.700 0.050 0.000 2.236 471 N HA 0.230 4.971 4.740 0.000 0.000 0.196 471 N C -0.157 175.395 175.510 0.069 0.000 1.114 471 N CA -0.017 53.165 53.050 0.219 0.000 0.859 471 N CB 0.582 39.288 38.487 0.365 0.000 0.982 471 N HN 0.180 nan 8.380 nan 0.000 0.493 472 I N 0.954 121.390 120.570 -0.223 0.000 2.342 472 I HA 0.184 4.355 4.170 0.000 0.000 0.291 472 I C -0.883 175.027 176.117 -0.345 0.000 1.010 472 I CA -0.539 60.617 61.300 -0.240 0.000 1.308 472 I CB 0.459 38.289 38.000 -0.283 0.000 1.400 472 I HN -0.066 nan 8.210 nan 0.000 0.488 473 Y N 3.913 124.221 120.300 0.013 0.000 2.350 473 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 473 Y C 0.372 176.287 175.900 0.026 0.000 0.961 473 Y CA -0.631 57.508 58.100 0.065 0.000 1.100 473 Y CB 2.104 40.637 38.460 0.123 0.000 1.179 473 Y HN 0.469 nan 8.280 nan 0.000 0.454 474 S N 1.827 117.615 115.700 0.147 0.000 2.480 474 S HA 0.651 5.122 4.470 0.000 0.000 0.286 474 S C 0.474 175.131 174.600 0.096 0.000 1.180 474 S CA -0.208 58.052 58.200 0.100 0.000 1.075 474 S CB 0.735 63.983 63.200 0.080 0.000 0.996 474 S HN 0.822 nan 8.310 nan 0.000 0.487 475 A N 3.756 126.611 122.820 0.060 0.000 2.460 475 A HA 0.201 4.521 4.320 0.000 0.000 0.258 475 A C 1.828 179.423 177.584 0.018 0.000 1.300 475 A CA 0.465 52.509 52.037 0.011 0.000 0.913 475 A CB -0.964 18.005 19.000 -0.052 0.000 1.031 475 A HN 1.017 nan 8.150 nan 0.000 0.512 476 T N -1.260 113.323 114.554 0.047 0.000 2.680 476 T HA -0.257 4.093 4.350 0.000 0.000 0.268 476 T C 1.732 176.454 174.700 0.037 0.000 1.033 476 T CA 2.005 64.137 62.100 0.053 0.000 1.152 476 T CB -0.176 68.739 68.868 0.077 0.000 0.859 476 T HN 0.492 nan 8.240 nan 0.000 0.452 477 K N 0.380 120.798 120.400 0.031 0.000 2.218 477 K HA 0.087 4.407 4.320 0.000 0.000 0.214 477 K C 2.883 179.485 176.600 0.004 0.000 1.033 477 K CA 1.068 57.367 56.287 0.020 0.000 0.949 477 K CB -0.437 32.078 32.500 0.026 0.000 0.993 477 K HN 0.501 nan 8.250 nan 0.000 0.464 478 T N -0.220 114.335 114.554 0.000 0.000 2.918 478 T HA -0.024 4.326 4.350 0.000 0.000 0.271 478 T C 1.127 175.798 174.700 -0.047 0.000 1.104 478 T CA 0.789 62.879 62.100 -0.018 0.000 1.114 478 T CB -0.650 68.208 68.868 -0.016 0.000 0.855 478 T HN 0.511 nan 8.240 nan 0.000 0.518 479 G N 1.034 109.802 108.800 -0.052 0.000 2.760 479 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 479 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 479 G C 0.266 175.061 174.900 -0.175 0.000 1.359 479 G CA 0.008 45.057 45.100 -0.086 0.000 0.861 479 G HN 0.317 nan 8.290 nan 0.000 0.541 480 K N -0.087 120.149 120.400 -0.273 0.000 2.166 480 K HA 0.066 4.386 4.320 0.000 0.000 0.201 480 K C 2.362 178.433 176.600 -0.882 0.000 1.052 480 K CA 1.044 56.977 56.287 -0.591 0.000 0.969 480 K CB -0.020 32.105 32.500 -0.625 0.000 0.761 480 K HN 0.635 nan 8.250 nan 0.000 0.459 481 E N 1.356 121.254 120.200 -0.503 0.000 2.070 481 E HA -0.248 4.102 4.350 0.000 0.000 0.197 481 E C 1.833 178.279 176.600 -0.257 0.000 1.004 481 E CA 2.100 58.303 56.400 -0.328 0.000 0.805 481 E CB -0.034 29.633 29.700 -0.055 0.000 0.744 481 E HN 0.232 nan 8.360 nan 0.000 0.451 482 S N -0.561 115.046 115.700 -0.155 0.000 2.428 482 S HA -0.107 4.363 4.470 0.000 0.000 0.230 482 S C 2.214 176.743 174.600 -0.117 0.000 1.014 482 S CA 0.935 59.093 58.200 -0.070 0.000 0.957 482 S CB -0.524 62.654 63.200 -0.037 0.000 0.784 482 S HN 0.463 nan 8.310 nan 0.000 0.499 483 C N 0.563 119.727 119.300 -0.228 0.000 2.446 483 C HA 0.268 4.728 4.460 0.000 0.000 0.279 483 C C 2.204 177.084 174.990 -0.182 0.000 1.366 483 C CA 0.231 59.116 59.018 -0.220 0.000 1.763 483 C CB -1.681 25.916 27.740 -0.239 0.000 1.929 483 C HN 0.694 nan 8.230 nan 0.000 0.509 484 F N 0.478 120.289 119.950 -0.231 0.000 2.149 484 F HA -0.094 4.433 4.527 0.000 0.000 0.294 484 F C 2.603 178.237 175.800 -0.276 0.000 1.095 484 F CA 1.051 58.879 58.000 -0.286 0.000 1.276 484 F CB -0.510 38.248 39.000 -0.402 0.000 1.023 484 F HN 0.217 nan 8.300 nan 0.000 0.480 485 E N 1.302 121.480 120.200 -0.037 0.000 2.086 485 E HA -0.326 4.024 4.350 0.000 0.000 0.200 485 E C 2.315 178.916 176.600 0.001 0.000 1.012 485 E CA 1.566 58.009 56.400 0.072 0.000 0.812 485 E CB -0.250 29.567 29.700 0.194 0.000 0.743 485 E HN 0.258 nan 8.360 nan 0.000 0.453 486 R N 0.278 120.756 120.500 -0.036 0.000 2.152 486 R HA -0.124 4.216 4.340 0.000 0.000 0.232 486 R C 2.299 178.555 176.300 -0.074 0.000 1.117 486 R CA 1.278 57.345 56.100 -0.055 0.000 0.981 486 R CB -0.167 30.093 30.300 -0.066 0.000 0.870 486 R HN 0.290 nan 8.270 nan 0.000 0.451 487 I N -0.023 120.488 120.570 -0.097 0.000 2.333 487 I HA -0.208 3.962 4.170 0.000 0.000 0.246 487 I C 2.356 178.594 176.117 0.202 0.000 1.106 487 I CA 0.956 62.287 61.300 0.050 0.000 1.411 487 I CB -0.086 37.952 38.000 0.065 0.000 1.082 487 I HN 0.217 nan 8.210 nan 0.000 0.420 488 M N -0.192 119.373 119.600 -0.057 0.000 2.175 488 M HA -0.242 4.238 4.480 0.000 0.000 0.264 488 M C 2.294 178.612 176.300 0.031 0.000 1.063 488 M CA 1.843 57.000 55.300 -0.237 0.000 1.119 488 M CB -0.222 32.098 32.600 -0.466 0.000 1.377 488 M HN 0.200 nan 8.290 nan 0.000 0.415 489 Q N -0.585 119.225 119.800 0.017 0.000 2.172 489 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 489 Q C 2.129 178.148 176.000 0.031 0.000 0.964 489 Q CA 1.129 56.948 55.803 0.026 0.000 0.855 489 Q CB 0.014 28.755 28.738 0.005 0.000 0.918 489 Q HN 0.314 nan 8.270 nan 0.000 0.444 490 R N -0.137 120.369 120.500 0.011 0.000 2.070 490 R HA -0.110 4.230 4.340 0.000 0.000 0.227 490 R C 1.751 177.980 176.300 -0.119 0.000 1.147 490 R CA 1.580 57.611 56.100 -0.117 0.000 0.924 490 R CB -0.393 29.746 30.300 -0.269 0.000 0.827 490 R HN 0.276 nan 8.270 nan 0.000 0.431 491 F N 0.084 120.135 119.950 0.168 0.000 2.502 491 F HA 0.118 4.645 4.527 0.000 0.000 0.298 491 F C 1.472 177.373 175.800 0.168 0.000 1.111 491 F CA 0.900 59.002 58.000 0.169 0.000 1.445 491 F CB -0.026 39.085 39.000 0.185 0.000 1.081 491 F HN 0.482 nan 8.300 nan 0.000 0.558 492 G N 0.526 109.530 108.800 0.341 0.000 2.422 492 G HA2 -0.123 3.837 3.960 0.000 0.000 0.607 492 G HA3 -0.123 3.837 3.960 0.000 0.000 0.607 492 G C 0.345 175.422 174.900 0.295 0.000 1.270 492 G CA -0.369 44.879 45.100 0.247 0.000 0.992 492 G HN 0.261 nan 8.290 nan 0.000 0.499 493 R N -0.309 120.310 120.500 0.197 0.000 2.373 493 R HA 0.373 4.713 4.340 0.000 0.000 0.221 493 R C 1.803 178.200 176.300 0.162 0.000 0.893 493 R CA 0.581 56.790 56.100 0.182 0.000 1.049 493 R CB 0.284 30.644 30.300 0.100 0.000 1.119 493 R HN 0.411 nan 8.270 nan 0.000 0.535 494 K N 1.501 121.977 120.400 0.127 0.000 2.243 494 K HA 0.190 4.511 4.320 0.000 0.000 0.201 494 K C 0.447 177.069 176.600 0.035 0.000 1.051 494 K CA 0.536 56.868 56.287 0.075 0.000 0.970 494 K CB 0.261 32.799 32.500 0.063 0.000 0.755 494 K HN 0.209 nan 8.250 nan 0.000 0.465 495 A N 1.424 124.252 122.820 0.013 0.000 2.425 495 A HA 0.248 4.568 4.320 0.000 0.000 0.249 495 A C -0.059 177.323 177.584 -0.336 0.000 1.084 495 A CA -0.427 51.489 52.037 -0.203 0.000 0.781 495 A CB 0.352 19.150 19.000 -0.337 0.000 1.019 495 A HN 0.156 nan 8.150 nan 0.000 0.490 496 V N 0.943 120.630 119.914 -0.379 0.000 2.406 496 V HA 0.583 4.703 4.120 0.000 0.000 0.272 496 V C -0.854 174.900 176.094 -0.566 0.000 1.043 496 V CA -0.660 61.456 62.300 -0.307 0.000 0.915 496 V CB -0.270 31.427 31.823 -0.208 0.000 0.988 496 V HN 0.582 nan 8.190 nan 0.000 0.466 497 Y N 3.320 123.492 120.300 -0.214 0.000 2.334 497 Y HA 0.726 5.276 4.550 0.000 0.000 0.328 497 Y C 0.314 176.024 175.900 -0.316 0.000 1.130 497 Y CA -0.885 57.045 58.100 -0.283 0.000 1.163 497 Y CB 2.052 40.391 38.460 -0.201 0.000 1.207 497 Y HN 0.585 nan 8.280 nan 0.000 0.471 498 V N 3.380 123.104 119.914 -0.315 0.000 2.462 498 V HA 0.285 4.405 4.120 0.000 0.000 0.288 498 V C -0.680 175.268 176.094 -0.244 0.000 1.020 498 V CA -0.962 61.164 62.300 -0.290 0.000 0.857 498 V CB 1.088 32.630 31.823 -0.469 0.000 1.013 498 V HN 0.522 nan 8.190 nan 0.000 0.431 499 V N 6.416 126.236 119.914 -0.156 0.000 2.432 499 V HA 0.435 4.555 4.120 0.000 0.000 0.271 499 V C -0.008 176.014 176.094 -0.121 0.000 1.046 499 V CA 0.031 62.250 62.300 -0.135 0.000 0.945 499 V CB 1.180 32.940 31.823 -0.105 0.000 0.992 499 V HN 0.712 nan 8.190 nan 0.000 0.471 500 I N 4.510 124.970 120.570 -0.183 0.000 2.406 500 I HA 0.872 5.043 4.170 0.000 0.000 0.290 500 I C 0.570 176.721 176.117 0.057 0.000 0.999 500 I CA 0.060 61.201 61.300 -0.265 0.000 1.124 500 I CB 1.852 39.458 38.000 -0.658 0.000 1.289 500 I HN 0.775 nan 8.210 nan 0.000 0.441 501 G N 3.779 112.649 108.800 0.116 0.000 2.441 501 G HA2 0.236 4.196 3.960 0.000 0.000 0.294 501 G HA3 0.236 4.196 3.960 0.000 0.000 0.294 501 G C -0.725 174.421 174.900 0.411 0.000 1.393 501 G CA -0.266 45.052 45.100 0.363 0.000 0.796 501 G HN 0.570 nan 8.290 nan 0.000 0.494 502 D N -0.942 119.687 120.400 0.383 0.000 2.455 502 D HA 0.186 4.827 4.640 0.000 0.000 0.228 502 D C 1.232 177.709 176.300 0.295 0.000 1.070 502 D CA 0.753 54.956 54.000 0.339 0.000 0.881 502 D CB 0.318 41.286 40.800 0.281 0.000 1.087 502 D HN 0.725 nan 8.370 nan 0.000 0.498 503 G N 0.812 109.769 108.800 0.261 0.000 2.588 503 G HA2 0.345 4.305 3.960 0.000 0.000 0.281 503 G HA3 0.345 4.305 3.960 0.000 0.000 0.281 503 G C 1.076 176.042 174.900 0.109 0.000 1.236 503 G CA -0.216 44.986 45.100 0.171 0.000 0.969 503 G HN -0.009 nan 8.290 nan 0.000 0.504 504 V N -0.503 119.441 119.914 0.050 0.000 2.535 504 V HA -0.043 4.077 4.120 0.000 0.000 0.246 504 V C 2.490 178.559 176.094 -0.040 0.000 1.045 504 V CA 1.755 64.044 62.300 -0.018 0.000 1.058 504 V CB -0.517 31.303 31.823 -0.004 0.000 0.689 504 V HN 0.877 nan 8.190 nan 0.000 0.461 505 E N 0.665 120.870 120.200 0.008 0.000 2.070 505 E HA -0.300 4.050 4.350 0.000 0.000 0.197 505 E C 2.148 178.769 176.600 0.035 0.000 1.004 505 E CA 1.981 58.386 56.400 0.007 0.000 0.805 505 E CB 0.064 29.772 29.700 0.013 0.000 0.744 505 E HN 0.730 nan 8.360 nan 0.000 0.451 506 E N 0.441 120.703 120.200 0.103 0.000 2.072 506 E HA -0.195 4.155 4.350 0.000 0.000 0.191 506 E C 1.924 178.507 176.600 -0.029 0.000 0.985 506 E CA 1.285 57.849 56.400 0.273 0.000 0.801 506 E CB -0.130 29.823 29.700 0.420 0.000 0.750 506 E HN 0.317 nan 8.360 nan 0.000 0.452 507 E N 0.435 120.328 120.200 -0.512 0.000 2.072 507 E HA -0.271 4.079 4.350 0.000 0.000 0.191 507 E C 2.101 178.488 176.600 -0.354 0.000 0.985 507 E CA 1.072 56.876 56.400 -0.994 0.000 0.801 507 E CB 0.066 29.086 29.700 -1.132 0.000 0.750 507 E HN 0.058 nan 8.360 nan 0.000 0.452 508 Q N 0.107 119.802 119.800 -0.176 0.000 2.084 508 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 508 Q C 1.975 177.988 176.000 0.021 0.000 0.978 508 Q CA 2.085 57.852 55.803 -0.062 0.000 0.844 508 Q CB -0.798 27.918 28.738 -0.037 0.000 0.898 508 Q HN 0.346 nan 8.270 nan 0.000 0.426 509 G N -0.304 108.548 108.800 0.086 0.000 2.408 509 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 509 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 509 G C 1.456 176.492 174.900 0.226 0.000 1.150 509 G CA 0.820 46.042 45.100 0.203 0.000 0.776 509 G HN 0.511 nan 8.290 nan 0.000 0.542 510 A N 0.666 123.556 122.820 0.116 0.000 1.930 510 A HA 0.042 4.362 4.320 0.000 0.000 0.217 510 A C 2.324 179.944 177.584 0.062 0.000 1.175 510 A CA 2.095 54.139 52.037 0.011 0.000 0.627 510 A CB -0.252 18.748 19.000 -0.001 0.000 0.815 510 A HN 0.263 nan 8.150 nan 0.000 0.443 511 K N 0.028 120.454 120.400 0.043 0.000 2.057 511 K HA -0.035 4.286 4.320 0.000 0.000 0.206 511 K C 1.856 178.505 176.600 0.081 0.000 1.050 511 K CA 1.540 57.853 56.287 0.045 0.000 0.935 511 K CB -0.236 32.270 32.500 0.009 0.000 0.715 511 K HN 0.311 nan 8.250 nan 0.000 0.439 512 K N -0.420 120.066 120.400 0.143 0.000 2.209 512 K HA -0.095 4.225 4.320 0.000 0.000 0.204 512 K C 0.858 177.521 176.600 0.106 0.000 1.048 512 K CA 1.306 57.684 56.287 0.151 0.000 0.940 512 K CB -0.091 32.552 32.500 0.238 0.000 0.729 512 K HN 0.281 nan 8.250 nan 0.000 0.451 513 H N -0.454 118.622 119.070 0.010 0.000 2.672 513 H HA 0.288 4.844 4.556 0.000 0.000 0.277 513 H C -0.555 174.757 175.328 -0.027 0.000 1.074 513 H CA -0.391 55.649 56.048 -0.014 0.000 1.173 513 H CB 0.157 29.907 29.762 -0.020 0.000 1.558 513 H HN 0.109 nan 8.280 nan 0.000 0.539 514 N N 1.049 119.802 118.700 0.088 0.000 2.725 514 N HA -0.189 4.551 4.740 0.000 0.000 0.251 514 N C -0.803 174.735 175.510 0.048 0.000 1.031 514 N CA 0.715 53.795 53.050 0.050 0.000 0.720 514 N CB -1.196 37.306 38.487 0.026 0.000 0.930 514 N HN 0.463 nan 8.380 nan 0.000 0.543 515 M N 0.925 120.551 119.600 0.044 0.000 2.205 515 M HA 0.323 4.803 4.480 0.000 0.000 0.344 515 M C -1.985 174.339 176.300 0.040 0.000 1.085 515 M CA -1.647 53.666 55.300 0.022 0.000 1.001 515 M CB 1.757 34.322 32.600 -0.058 0.000 1.626 515 M HN -0.144 nan 8.290 nan 0.000 0.442 516 P HA -0.031 nan 4.420 nan 0.000 0.265 516 P C -1.322 176.045 177.300 0.113 0.000 1.187 516 P CA 0.261 63.398 63.100 0.062 0.000 0.766 516 P CB 0.408 32.125 31.700 0.028 0.000 0.820 517 F N 3.970 123.917 119.950 -0.006 0.000 2.482 517 F HA 0.503 5.030 4.527 0.000 0.000 0.331 517 F C -1.098 174.751 175.800 0.082 0.000 1.115 517 F CA -0.800 57.212 58.000 0.020 0.000 0.955 517 F CB 1.123 40.129 39.000 0.011 0.000 1.136 517 F HN 0.324 nan 8.300 nan 0.000 0.452 518 W N 9.464 130.210 121.300 -0.923 0.000 2.338 518 W HA 0.401 5.061 4.660 0.000 0.000 0.315 518 W C -0.777 175.139 176.519 -1.005 0.000 1.005 518 W CA -0.983 55.943 57.345 -0.698 0.000 1.380 518 W CB 0.940 30.156 29.460 -0.406 0.000 1.235 518 W HN 0.633 nan 8.180 nan 0.000 0.409 519 R N 4.970 125.104 120.500 -0.610 0.000 2.543 519 R HA 0.259 4.599 4.340 0.000 0.000 0.277 519 R C -0.545 175.829 176.300 0.123 0.000 1.074 519 R CA 0.054 56.032 56.100 -0.203 0.000 1.076 519 R CB 0.618 31.021 30.300 0.172 0.000 0.993 519 R HN 0.299 nan 8.270 nan 0.000 0.459 520 I N 3.473 124.169 120.570 0.209 0.000 2.382 520 I HA 0.149 4.319 4.170 0.000 0.000 0.285 520 I C 0.174 176.485 176.117 0.325 0.000 1.007 520 I CA 0.011 61.481 61.300 0.283 0.000 1.142 520 I CB 1.680 39.873 38.000 0.322 0.000 1.289 520 I HN 0.711 nan 8.210 nan 0.000 0.453 521 S N 3.620 119.500 115.700 0.300 0.000 2.589 521 S HA 0.212 4.682 4.470 0.000 0.000 0.235 521 S C 0.214 175.058 174.600 0.407 0.000 1.051 521 S CA -0.188 58.201 58.200 0.315 0.000 0.978 521 S CB 0.610 63.937 63.200 0.212 0.000 0.929 521 S HN 0.832 nan 8.310 nan 0.000 0.523 522 C N -0.946 118.561 119.300 0.345 0.000 3.295 522 C HA 0.575 5.035 4.460 0.000 0.000 0.341 522 C C 0.929 175.858 174.990 -0.102 0.000 1.418 522 C CA -0.936 58.264 59.018 0.303 0.000 1.240 522 C CB -0.044 27.884 27.740 0.314 0.000 1.562 522 C HN 0.353 nan 8.230 nan 0.000 0.457 523 H N 0.689 119.612 119.070 -0.245 0.000 2.390 523 H HA 0.014 4.571 4.556 0.000 0.000 0.298 523 H C 2.238 177.489 175.328 -0.128 0.000 1.106 523 H CA 2.689 58.469 56.048 -0.446 0.000 1.297 523 H CB -0.161 29.314 29.762 -0.477 0.000 1.375 523 H HN 0.848 nan 8.280 nan 0.000 0.509 524 A N 0.674 123.568 122.820 0.122 0.000 1.972 524 A HA -0.174 4.146 4.320 0.000 0.000 0.219 524 A C 1.631 179.300 177.584 0.141 0.000 1.169 524 A CA 1.825 53.940 52.037 0.131 0.000 0.635 524 A CB -0.144 18.930 19.000 0.124 0.000 0.810 524 A HN 0.328 nan 8.150 nan 0.000 0.446 525 D N -0.190 120.292 120.400 0.137 0.000 2.224 525 D HA -0.031 4.609 4.640 0.000 0.000 0.205 525 D C 1.767 178.207 176.300 0.234 0.000 0.965 525 D CA 0.725 54.866 54.000 0.234 0.000 0.852 525 D CB -0.161 40.782 40.800 0.238 0.000 0.947 525 D HN 0.466 nan 8.370 nan 0.000 0.494 526 L N 0.325 121.588 121.223 0.067 0.000 2.270 526 L HA -0.052 4.288 4.340 0.000 0.000 0.210 526 L C 2.259 179.149 176.870 0.033 0.000 1.104 526 L CA 0.584 55.425 54.840 0.000 0.000 0.804 526 L CB 0.023 42.003 42.059 -0.130 0.000 0.937 526 L HN -0.113 nan 8.230 nan 0.000 0.450 527 E N 0.826 121.083 120.200 0.095 0.000 2.107 527 E HA -0.134 4.217 4.350 0.000 0.000 0.191 527 E C 2.125 178.805 176.600 0.132 0.000 0.982 527 E CA 1.352 57.806 56.400 0.090 0.000 0.809 527 E CB -0.016 29.751 29.700 0.111 0.000 0.756 527 E HN 0.306 nan 8.360 nan 0.000 0.459 528 A N 0.691 123.637 122.820 0.211 0.000 1.902 528 A HA -0.120 4.200 4.320 0.000 0.000 0.217 528 A C 2.175 179.958 177.584 0.332 0.000 1.181 528 A CA 1.563 53.797 52.037 0.329 0.000 0.623 528 A CB -0.788 18.462 19.000 0.416 0.000 0.818 528 A HN 0.394 nan 8.150 nan 0.000 0.443 529 L N -0.174 121.102 121.223 0.089 0.000 2.056 529 L HA -0.071 4.269 4.340 0.000 0.000 0.207 529 L C 2.391 179.097 176.870 -0.274 0.000 1.078 529 L CA 2.291 56.809 54.840 -0.536 0.000 0.749 529 L CB -0.693 40.819 42.059 -0.912 0.000 0.901 529 L HN 0.453 nan 8.230 nan 0.000 0.433 530 R N -1.351 119.075 120.500 -0.124 0.000 2.073 530 R HA -0.243 4.098 4.340 0.000 0.000 0.234 530 R C 2.464 178.765 176.300 0.002 0.000 1.134 530 R CA 1.894 57.940 56.100 -0.089 0.000 0.952 530 R CB -0.641 29.616 30.300 -0.071 0.000 0.850 530 R HN 0.668 nan 8.270 nan 0.000 0.433 531 H N -0.587 118.454 119.070 -0.047 0.000 2.319 531 H HA -0.138 4.418 4.556 0.000 0.000 0.299 531 H C 1.844 177.163 175.328 -0.015 0.000 1.092 531 H CA 1.373 57.411 56.048 -0.016 0.000 1.302 531 H CB 0.045 29.824 29.762 0.029 0.000 1.373 531 H HN 0.413 nan 8.280 nan 0.000 0.497 532 A N 0.807 123.663 122.820 0.059 0.000 1.933 532 A HA -0.131 4.189 4.320 0.000 0.000 0.218 532 A C 2.472 180.030 177.584 -0.044 0.000 1.175 532 A CA 1.266 53.300 52.037 -0.006 0.000 0.628 532 A CB -0.691 18.370 19.000 0.102 0.000 0.814 532 A HN 0.454 nan 8.150 nan 0.000 0.444 533 L N -0.773 120.401 121.223 -0.083 0.000 2.201 533 L HA -0.145 4.196 4.340 0.000 0.000 0.212 533 L C 2.552 179.340 176.870 -0.138 0.000 1.105 533 L CA 1.540 56.303 54.840 -0.129 0.000 0.775 533 L CB -0.343 41.600 42.059 -0.193 0.000 0.913 533 L HN 0.619 nan 8.230 nan 0.000 0.440 534 E N 0.650 120.805 120.200 -0.075 0.000 2.358 534 E HA -0.138 4.212 4.350 0.000 0.000 0.195 534 E C 1.986 178.521 176.600 -0.109 0.000 1.010 534 E CA 0.584 56.944 56.400 -0.065 0.000 0.856 534 E CB 0.201 29.920 29.700 0.030 0.000 0.795 534 E HN 0.552 nan 8.360 nan 0.000 0.504 535 L N 0.250 121.411 121.223 -0.103 0.000 2.513 535 L HA 0.244 4.584 4.340 0.000 0.000 0.222 535 L C 1.231 177.953 176.870 -0.247 0.000 1.096 535 L CA 0.015 54.795 54.840 -0.099 0.000 0.857 535 L CB 0.178 42.223 42.059 -0.023 0.000 1.026 535 L HN 0.047 nan 8.230 nan 0.000 0.469 536 E N 0.308 120.306 120.200 -0.337 0.000 2.191 536 E HA 0.255 4.606 4.350 0.000 0.000 0.278 536 E C -1.552 174.728 176.600 -0.533 0.000 0.972 536 E CA -0.656 55.571 56.400 -0.288 0.000 0.804 536 E CB 1.005 30.638 29.700 -0.110 0.000 1.110 536 E HN 0.032 nan 8.360 nan 0.000 0.394 537 Y N 4.077 124.393 120.300 0.028 0.000 2.376 537 Y HA 0.318 4.868 4.550 0.000 0.000 0.326 537 Y C 0.006 175.932 175.900 0.043 0.000 0.970 537 Y CA -0.606 57.511 58.100 0.029 0.000 1.248 537 Y CB 0.908 39.387 38.460 0.032 0.000 1.117 537 Y HN 0.363 nan 8.280 nan 0.000 0.476 538 L N 0.000 121.292 121.223 0.115 0.000 2.949 538 L HA 0.000 4.340 4.340 0.000 0.000 0.249 538 L CA 0.000 54.903 54.840 0.105 0.000 0.813 538 L CB 0.000 42.067 42.059 0.013 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502