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_A 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 0.000 174.668 174.600 0.114 0.000 1.055 265 S CA 0.000 58.200 58.200 0.000 0.000 1.107 265 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 266 H N 1.990 121.069 119.070 0.014 0.000 2.652 266 H HA 0.350 4.907 4.556 0.002 0.000 0.349 266 H C 0.483 175.814 175.328 0.004 0.000 1.099 266 H CA 0.029 56.086 56.048 0.014 0.000 1.417 266 H CB 0.836 30.608 29.762 0.018 0.000 1.457 266 H HN 0.354 nan 8.280 nan 0.000 0.568 267 M N 2.344 122.012 119.600 0.113 0.000 2.240 267 M HA 0.119 4.600 4.480 0.002 0.000 0.333 267 M C -0.846 175.464 176.300 0.018 0.000 1.110 267 M CA 0.397 55.719 55.300 0.038 0.000 1.173 267 M CB 0.508 33.111 32.600 0.006 0.000 1.458 267 M HN 0.680 nan 8.290 nan 0.000 0.458 268 E N 3.088 123.267 120.200 -0.036 0.000 2.278 268 E HA 0.379 4.730 4.350 0.002 0.000 0.272 268 E C -1.534 174.948 176.600 -0.196 0.000 0.890 268 E CA -0.671 55.686 56.400 -0.072 0.000 0.770 268 E CB 2.035 31.716 29.700 -0.033 0.000 1.212 268 E HN 0.621 nan 8.360 nan 0.000 0.415 269 R N 1.300 121.668 120.500 -0.220 0.000 2.532 269 R HA 0.643 4.984 4.340 0.002 0.000 0.295 269 R C -0.788 175.231 176.300 -0.469 0.000 0.968 269 R CA -0.964 54.880 56.100 -0.427 0.000 0.916 269 R CB 1.647 31.660 30.300 -0.478 0.000 1.124 269 R HN 0.128 nan 8.270 nan 0.000 0.463 270 V N 3.617 123.120 119.914 -0.685 0.000 2.444 270 V HA 0.358 4.479 4.120 0.002 0.000 0.294 270 V C -0.936 174.859 176.094 -0.498 0.000 1.022 270 V CA -0.692 61.280 62.300 -0.547 0.000 0.850 270 V CB 1.125 32.527 31.823 -0.702 0.000 0.992 270 V HN 0.559 nan 8.190 nan 0.000 0.426 271 F N 3.867 123.729 119.950 -0.148 0.000 2.361 271 F HA 0.471 4.999 4.527 0.002 0.000 0.364 271 F C 0.279 176.070 175.800 -0.016 0.000 1.120 271 F CA -0.665 57.245 58.000 -0.150 0.000 1.102 271 F CB 1.590 40.498 39.000 -0.154 0.000 1.183 271 F HN 0.202 nan 8.300 nan 0.000 0.476 272 V N 3.804 123.734 119.914 0.027 0.000 2.320 272 V HA 0.153 4.274 4.120 0.002 0.000 0.265 272 V C -0.513 175.681 176.094 0.168 0.000 1.048 272 V CA -1.004 61.367 62.300 0.118 0.000 0.865 272 V CB -0.520 31.234 31.823 -0.115 0.000 1.043 272 V HN 0.596 nan 8.190 nan 0.000 0.474 273 W N 2.317 123.765 121.300 0.247 0.000 2.283 273 W HA 0.527 5.188 4.660 0.002 0.000 0.341 273 W C 0.357 177.009 176.519 0.221 0.000 1.206 273 W CA -0.324 57.167 57.345 0.243 0.000 1.294 273 W CB 0.569 30.211 29.460 0.303 0.000 1.154 273 W HN 0.524 nan 8.180 nan 0.000 0.613 274 D N 0.446 121.148 120.400 0.504 0.000 2.326 274 D HA 0.268 4.909 4.640 0.002 0.000 0.251 274 D C 0.011 176.489 176.300 0.297 0.000 1.023 274 D CA -0.456 53.754 54.000 0.350 0.000 0.966 274 D CB 1.711 42.708 40.800 0.328 0.000 1.156 274 D HN 0.229 nan 8.370 nan 0.000 0.494 275 L N 0.898 122.210 121.223 0.149 0.000 2.416 275 L HA 0.341 4.682 4.340 0.002 0.000 0.188 275 L C 0.148 177.025 176.870 0.011 0.000 1.145 275 L CA 0.627 55.490 54.840 0.038 0.000 0.826 275 L CB -0.250 41.760 42.059 -0.081 0.000 1.064 275 L HN 0.457 nan 8.230 nan 0.000 0.490 276 D N 1.185 121.576 120.400 -0.015 0.000 2.417 276 D HA 0.023 4.665 4.640 0.002 0.000 0.250 276 D C 0.073 176.389 176.300 0.027 0.000 1.166 276 D CA 0.471 54.441 54.000 -0.051 0.000 0.881 276 D CB 1.004 41.764 40.800 -0.066 0.000 1.164 276 D HN 0.254 nan 8.370 nan 0.000 0.467 277 E N 0.566 120.735 120.200 -0.051 0.000 3.496 277 E HA -0.200 4.151 4.350 0.002 0.000 0.300 277 E C 0.441 177.117 176.600 0.127 0.000 0.877 277 E CA 1.354 57.710 56.400 -0.072 0.000 1.050 277 E CB -1.222 28.479 29.700 0.001 0.000 1.532 277 E HN 0.474 nan 8.360 nan 0.000 0.447 278 T N -1.925 112.778 114.554 0.249 0.000 3.330 278 T HA 0.360 4.711 4.350 0.002 0.000 0.240 278 T C 1.662 176.706 174.700 0.573 0.000 0.988 278 T CA 0.521 62.894 62.100 0.456 0.000 1.253 278 T CB 0.124 69.242 68.868 0.416 0.000 1.163 278 T HN 0.078 nan 8.240 nan 0.000 0.382 279 I N 1.540 122.324 120.570 0.356 0.000 2.585 279 I HA 0.301 4.472 4.170 0.002 0.000 0.254 279 I C 0.668 176.916 176.117 0.218 0.000 1.129 279 I CA 0.561 61.995 61.300 0.223 0.000 1.455 279 I CB 0.282 38.286 38.000 0.007 0.000 1.111 279 I HN 0.304 nan 8.210 nan 0.000 0.433 280 I N -2.213 118.370 120.570 0.020 0.000 2.892 280 I HA 0.472 4.643 4.170 0.002 0.000 0.306 280 I C -1.016 174.903 176.117 -0.329 0.000 1.078 280 I CA -0.900 60.278 61.300 -0.204 0.000 1.032 280 I CB 2.684 40.247 38.000 -0.729 0.000 1.229 280 I HN -0.296 nan 8.210 nan 0.000 0.435 281 I N 4.234 124.580 120.570 -0.372 0.000 2.330 281 I HA 0.354 4.525 4.170 0.002 0.000 0.289 281 I C -0.583 175.455 176.117 -0.132 0.000 1.001 281 I CA 0.051 61.097 61.300 -0.424 0.000 1.193 281 I CB 1.191 38.751 38.000 -0.734 0.000 1.345 281 I HN 0.873 nan 8.210 nan 0.000 0.461 282 F N 5.728 125.519 119.950 -0.266 0.000 1.806 282 F HA 0.160 4.688 4.527 0.002 0.000 0.245 282 F C 1.918 177.696 175.800 -0.036 0.000 1.158 282 F CA 0.647 58.558 58.000 -0.149 0.000 1.289 282 F CB 0.058 38.903 39.000 -0.259 0.000 1.718 282 F HN 0.514 nan 8.300 nan 0.000 0.480 283 H N 0.119 118.997 119.070 -0.321 0.000 2.387 283 H HA -0.079 4.478 4.556 0.002 0.000 0.299 283 H C 1.958 177.153 175.328 -0.223 0.000 1.090 283 H CA 1.433 57.264 56.048 -0.361 0.000 1.332 283 H CB -0.001 29.692 29.762 -0.115 0.000 1.386 283 H HN 0.315 nan 8.280 nan 0.000 0.516 284 S N 0.468 116.166 115.700 -0.002 0.000 2.603 284 S HA -0.015 4.456 4.470 0.002 0.000 0.229 284 S C 1.691 176.301 174.600 0.016 0.000 0.972 284 S CA 0.344 58.559 58.200 0.025 0.000 0.935 284 S CB -0.243 63.004 63.200 0.077 0.000 0.769 284 S HN 0.329 nan 8.310 nan 0.000 0.536 285 L N -0.090 121.088 121.223 -0.075 0.000 2.298 285 L HA 0.250 4.591 4.340 0.002 0.000 0.209 285 L C 2.101 178.940 176.870 -0.052 0.000 1.084 285 L CA 0.525 55.328 54.840 -0.061 0.000 0.816 285 L CB -0.256 41.744 42.059 -0.098 0.000 0.967 285 L HN 0.341 nan 8.230 nan 0.000 0.460 286 L N -0.722 120.440 121.223 -0.103 0.000 2.270 286 L HA -0.037 4.305 4.340 0.002 0.000 0.210 286 L C 2.414 179.260 176.870 -0.040 0.000 1.104 286 L CA 1.298 56.089 54.840 -0.082 0.000 0.804 286 L CB -0.636 41.342 42.059 -0.135 0.000 0.937 286 L HN 0.341 nan 8.230 nan 0.000 0.450 287 T N -4.231 110.307 114.554 -0.027 0.000 3.044 287 T HA 0.237 4.588 4.350 0.002 0.000 0.250 287 T C 1.510 176.219 174.700 0.014 0.000 1.081 287 T CA 0.506 62.601 62.100 -0.008 0.000 1.040 287 T CB 0.629 69.493 68.868 -0.008 0.000 0.962 287 T HN 0.399 nan 8.240 nan 0.000 0.506 288 G N 1.480 110.300 108.800 0.034 0.000 2.159 288 G HA2 -0.349 3.612 3.960 0.002 0.000 0.256 288 G HA3 -0.349 3.612 3.960 0.002 0.000 0.256 288 G C 1.029 175.970 174.900 0.068 0.000 0.977 288 G CA 1.082 46.215 45.100 0.055 0.000 0.652 288 G HN 0.897 nan 8.290 nan 0.000 0.531 289 T N -2.662 111.935 114.554 0.072 0.000 2.857 289 T HA 0.114 4.466 4.350 0.002 0.000 0.266 289 T C 1.957 176.709 174.700 0.088 0.000 1.048 289 T CA 1.558 63.692 62.100 0.057 0.000 1.139 289 T CB -0.188 68.709 68.868 0.048 0.000 0.874 289 T HN 0.578 nan 8.240 nan 0.000 0.455 290 F N 2.459 122.435 119.950 0.042 0.000 2.098 290 F HA 0.246 4.774 4.527 0.002 0.000 0.294 290 F C 2.731 178.640 175.800 0.182 0.000 1.107 290 F CA 1.004 59.089 58.000 0.140 0.000 1.234 290 F CB -0.687 38.355 39.000 0.071 0.000 1.002 290 F HN 0.237 nan 8.300 nan 0.000 0.472 291 A N -0.866 122.174 122.820 0.367 0.000 1.908 291 A HA -0.245 4.076 4.320 0.002 0.000 0.218 291 A C 2.318 179.958 177.584 0.093 0.000 1.181 291 A CA 2.122 54.307 52.037 0.247 0.000 0.627 291 A CB -1.430 17.678 19.000 0.180 0.000 0.818 291 A HN 0.479 nan 8.150 nan 0.000 0.445 292 S N -0.903 114.821 115.700 0.040 0.000 2.355 292 S HA -0.170 4.301 4.470 0.002 0.000 0.222 292 S C 2.229 176.762 174.600 -0.113 0.000 1.031 292 S CA 1.370 59.557 58.200 -0.022 0.000 0.993 292 S CB -0.370 62.819 63.200 -0.018 0.000 0.859 292 S HN 0.611 nan 8.310 nan 0.000 0.453 293 R N -1.090 119.279 120.500 -0.218 0.000 2.115 293 R HA -0.042 4.299 4.340 0.002 0.000 0.230 293 R C 0.879 176.767 176.300 -0.686 0.000 1.111 293 R CA 1.505 57.318 56.100 -0.478 0.000 0.976 293 R CB -0.180 29.719 30.300 -0.668 0.000 0.870 293 R HN 0.581 nan 8.270 nan 0.000 0.445 294 Y N -1.043 119.105 120.300 -0.254 0.000 2.507 294 Y HA 0.314 4.864 4.550 0.002 0.000 0.254 294 Y C 0.870 176.726 175.900 -0.072 0.000 1.171 294 Y CA 0.156 58.136 58.100 -0.200 0.000 1.238 294 Y CB 1.273 39.513 38.460 -0.366 0.000 1.148 294 Y HN 0.261 nan 8.280 nan 0.000 0.525 295 G N 1.222 110.043 108.800 0.034 0.000 2.289 295 G HA2 -0.269 3.692 3.960 0.002 0.000 0.280 295 G HA3 -0.269 3.692 3.960 0.002 0.000 0.280 295 G C -0.260 174.693 174.900 0.089 0.000 1.089 295 G CA -0.184 44.947 45.100 0.050 0.000 0.939 295 G HN 0.166 nan 8.290 nan 0.000 0.499 296 K N -0.345 120.127 120.400 0.120 0.000 2.211 296 K HA 0.582 4.903 4.320 0.002 0.000 0.237 296 K C 0.026 176.687 176.600 0.101 0.000 1.002 296 K CA -0.963 55.406 56.287 0.137 0.000 0.885 296 K CB 0.925 33.559 32.500 0.222 0.000 1.136 296 K HN 0.214 nan 8.250 nan 0.000 0.448 297 D N -0.297 120.155 120.400 0.086 0.000 2.383 297 D HA 0.000 4.641 4.640 0.002 0.000 0.252 297 D C 0.640 176.981 176.300 0.068 0.000 1.166 297 D CA 0.201 54.240 54.000 0.064 0.000 0.879 297 D CB 0.907 41.738 40.800 0.052 0.000 1.164 297 D HN 0.577 nan 8.370 nan 0.000 0.462 298 T N -0.315 114.273 114.554 0.056 0.000 2.942 298 T HA -0.116 4.235 4.350 0.002 0.000 0.265 298 T C 1.768 176.493 174.700 0.041 0.000 1.062 298 T CA 1.010 63.142 62.100 0.053 0.000 1.139 298 T CB -0.370 68.522 68.868 0.041 0.000 0.883 298 T HN 0.365 nan 8.240 nan 0.000 0.468 299 T N 2.329 116.904 114.554 0.035 0.000 2.746 299 T HA -0.091 4.260 4.350 0.002 0.000 0.267 299 T C 2.188 176.906 174.700 0.031 0.000 1.039 299 T CA 1.904 64.022 62.100 0.029 0.000 1.142 299 T CB -0.863 68.020 68.868 0.025 0.000 0.866 299 T HN 0.510 nan 8.240 nan 0.000 0.444 300 T N 1.400 115.975 114.554 0.035 0.000 2.821 300 T HA -0.072 4.279 4.350 0.002 0.000 0.267 300 T C 2.307 177.029 174.700 0.036 0.000 1.046 300 T CA 1.264 63.385 62.100 0.035 0.000 1.139 300 T CB -0.426 68.465 68.868 0.039 0.000 0.871 300 T HN 0.365 nan 8.240 nan 0.000 0.454 301 S N 0.660 116.387 115.700 0.046 0.000 2.359 301 S HA -0.124 4.347 4.470 0.002 0.000 0.224 301 S C 2.139 176.753 174.600 0.023 0.000 1.035 301 S CA 1.312 59.538 58.200 0.044 0.000 1.018 301 S CB -0.516 62.728 63.200 0.073 0.000 0.876 301 S HN 0.300 nan 8.310 nan 0.000 0.448 302 V N 2.163 122.091 119.914 0.023 0.000 2.453 302 V HA -0.059 4.062 4.120 0.002 0.000 0.247 302 V C 2.675 178.782 176.094 0.021 0.000 1.048 302 V CA 1.941 64.249 62.300 0.013 0.000 1.049 302 V CB -0.776 31.055 31.823 0.014 0.000 0.672 302 V HN 0.461 nan 8.190 nan 0.000 0.457 303 R N 0.126 120.642 120.500 0.026 0.000 2.073 303 R HA -0.145 4.196 4.340 0.002 0.000 0.234 303 R C 2.292 178.615 176.300 0.038 0.000 1.134 303 R CA 1.950 58.069 56.100 0.031 0.000 0.952 303 R CB -0.304 30.013 30.300 0.028 0.000 0.850 303 R HN 0.449 nan 8.270 nan 0.000 0.433 304 I N 0.052 120.642 120.570 0.034 0.000 2.179 304 I HA -0.182 3.989 4.170 0.002 0.000 0.242 304 I C 2.518 178.676 176.117 0.069 0.000 1.088 304 I CA 1.407 62.731 61.300 0.040 0.000 1.357 304 I CB -0.764 37.250 38.000 0.024 0.000 1.051 304 I HN 0.418 nan 8.210 nan 0.000 0.409 305 G N 1.314 110.141 108.800 0.045 0.000 2.476 305 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 305 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 305 G C 1.711 176.669 174.900 0.098 0.000 1.164 305 G CA 0.690 45.808 45.100 0.030 0.000 0.768 305 G HN 0.278 nan 8.290 nan 0.000 0.560 306 L N -0.288 120.981 121.223 0.078 0.000 2.093 306 L HA -0.005 4.336 4.340 0.002 0.000 0.208 306 L C 3.102 180.057 176.870 0.142 0.000 1.085 306 L CA 0.838 55.746 54.840 0.113 0.000 0.755 306 L CB -0.305 41.800 42.059 0.077 0.000 0.904 306 L HN 0.255 nan 8.230 nan 0.000 0.435 307 M N -1.679 117.989 119.600 0.113 0.000 2.175 307 M HA -0.215 4.266 4.480 0.002 0.000 0.264 307 M C 2.333 178.703 176.300 0.118 0.000 1.063 307 M CA 1.468 56.827 55.300 0.099 0.000 1.119 307 M CB -0.263 32.378 32.600 0.068 0.000 1.377 307 M HN 0.240 nan 8.290 nan 0.000 0.415 308 M N 0.354 120.051 119.600 0.161 0.000 2.099 308 M HA -0.159 4.322 4.480 0.002 0.000 0.262 308 M C 1.958 178.353 176.300 0.158 0.000 1.067 308 M CA 1.741 57.133 55.300 0.154 0.000 1.124 308 M CB -0.962 31.801 32.600 0.271 0.000 1.353 308 M HN 0.286 nan 8.290 nan 0.000 0.410 309 E N -0.169 120.249 120.200 0.362 0.000 2.049 309 E HA -0.300 4.051 4.350 0.002 0.000 0.198 309 E C 1.768 178.499 176.600 0.219 0.000 1.007 309 E CA 2.026 58.639 56.400 0.355 0.000 0.809 309 E CB -0.074 29.914 29.700 0.480 0.000 0.749 309 E HN 0.434 nan 8.360 nan 0.000 0.450 310 E N 0.315 120.650 120.200 0.225 0.000 2.118 310 E HA -0.200 4.151 4.350 0.002 0.000 0.195 310 E C 1.991 178.657 176.600 0.109 0.000 0.992 310 E CA 1.687 58.205 56.400 0.197 0.000 0.804 310 E CB -0.178 29.605 29.700 0.138 0.000 0.741 310 E HN 0.342 nan 8.360 nan 0.000 0.458 311 M N -0.402 119.221 119.600 0.039 0.000 2.200 311 M HA -0.051 4.431 4.480 0.002 0.000 0.265 311 M C 2.305 178.532 176.300 -0.121 0.000 1.066 311 M CA 1.121 56.399 55.300 -0.036 0.000 1.127 311 M CB -0.286 32.291 32.600 -0.039 0.000 1.379 311 M HN 0.177 nan 8.290 nan 0.000 0.420 312 I N -0.363 120.080 120.570 -0.212 0.000 2.179 312 I HA -0.290 3.881 4.170 0.002 0.000 0.242 312 I C 2.043 177.941 176.117 -0.365 0.000 1.088 312 I CA 1.690 62.754 61.300 -0.393 0.000 1.357 312 I CB -0.310 37.289 38.000 -0.669 0.000 1.051 312 I HN 0.140 nan 8.210 nan 0.000 0.409 313 F N -0.076 119.848 119.950 -0.043 0.000 2.293 313 F HA -0.119 4.409 4.527 0.001 0.000 0.297 313 F C 2.431 178.236 175.800 0.008 0.000 1.089 313 F CA 0.656 58.649 58.000 -0.012 0.000 1.377 313 F CB -0.387 38.656 39.000 0.073 0.000 1.051 313 F HN 0.126 nan 8.300 nan 0.000 0.511 314 N N 1.279 120.070 118.700 0.151 0.000 2.106 314 N HA -0.171 4.570 4.740 0.002 0.000 0.188 314 N C 2.065 177.592 175.510 0.029 0.000 1.029 314 N CA 1.016 54.113 53.050 0.078 0.000 0.848 314 N CB -0.194 38.319 38.487 0.043 0.000 1.007 314 N HN 0.361 nan 8.380 nan 0.000 0.423 315 L N 0.817 122.031 121.223 -0.015 0.000 2.046 315 L HA -0.100 4.241 4.340 0.002 0.000 0.208 315 L C 2.340 179.205 176.870 -0.008 0.000 1.077 315 L CA 1.536 56.372 54.840 -0.006 0.000 0.747 315 L CB -0.404 41.563 42.059 -0.153 0.000 0.896 315 L HN 0.101 nan 8.230 nan 0.000 0.432 316 A N -0.344 122.450 122.820 -0.044 0.000 1.902 316 A HA -0.222 4.099 4.320 0.002 0.000 0.217 316 A C 1.910 179.537 177.584 0.072 0.000 1.181 316 A CA 1.937 53.944 52.037 -0.049 0.000 0.623 316 A CB -0.575 18.314 19.000 -0.186 0.000 0.818 316 A HN 0.540 nan 8.150 nan 0.000 0.443 317 D N -0.910 119.566 120.400 0.126 0.000 2.120 317 D HA -0.055 4.587 4.640 0.002 0.000 0.202 317 D C 2.017 178.264 176.300 -0.090 0.000 0.972 317 D CA 1.782 55.841 54.000 0.098 0.000 0.837 317 D CB -0.587 40.278 40.800 0.109 0.000 0.989 317 D HN 0.362 nan 8.370 nan 0.000 0.469 318 T N -0.099 114.360 114.554 -0.158 0.000 2.777 318 T HA -0.117 4.234 4.350 0.002 0.000 0.266 318 T C 1.193 175.488 174.700 -0.675 0.000 1.040 318 T CA 1.303 63.161 62.100 -0.403 0.000 1.141 318 T CB -0.099 68.494 68.868 -0.459 0.000 0.868 318 T HN 0.298 nan 8.240 nan 0.000 0.444 319 H N -0.971 117.923 119.070 -0.295 0.000 3.046 319 H HA 0.435 4.992 4.556 0.002 0.000 0.262 319 H C 0.861 175.860 175.328 -0.548 0.000 1.044 319 H CA 0.041 55.843 56.048 -0.409 0.000 1.209 319 H CB 0.412 29.983 29.762 -0.319 0.000 1.507 319 H HN 0.158 nan 8.280 nan 0.000 0.507 320 L N 0.202 121.228 121.223 -0.329 0.000 3.110 320 L HA 0.240 4.581 4.340 0.002 0.000 0.266 320 L C -0.450 176.321 176.870 -0.166 0.000 1.257 320 L CA -0.282 54.394 54.840 -0.274 0.000 1.038 320 L CB -0.227 41.773 42.059 -0.099 0.000 1.395 320 L HN 0.156 nan 8.230 nan 0.000 0.566 321 F N -1.908 117.992 119.950 -0.085 0.000 3.079 321 F HA -0.330 4.198 4.527 0.002 0.000 0.274 321 F C 1.522 177.338 175.800 0.027 0.000 0.940 321 F CA 0.161 58.110 58.000 -0.086 0.000 0.932 321 F CB -2.132 36.746 39.000 -0.203 0.000 0.891 321 F HN 0.169 nan 8.300 nan 0.000 0.722 322 F N 1.500 121.453 119.950 0.004 0.000 2.186 322 F HA -0.140 4.388 4.527 0.002 0.000 0.299 322 F C 2.234 178.066 175.800 0.054 0.000 1.090 322 F CA 2.161 60.182 58.000 0.036 0.000 1.307 322 F CB -0.452 38.581 39.000 0.055 0.000 1.019 322 F HN 0.188 nan 8.300 nan 0.000 0.489 323 N N 0.483 119.166 118.700 -0.028 0.000 2.205 323 N HA -0.180 4.561 4.740 0.002 0.000 0.186 323 N C 1.289 176.757 175.510 -0.070 0.000 1.015 323 N CA 1.637 54.613 53.050 -0.123 0.000 0.862 323 N CB -0.221 38.248 38.487 -0.030 0.000 0.986 323 N HN 0.309 nan 8.380 nan 0.000 0.429 324 D N 0.418 120.837 120.400 0.030 0.000 2.107 324 D HA 0.004 4.645 4.640 0.002 0.000 0.204 324 D C 2.146 178.478 176.300 0.053 0.000 0.978 324 D CA 0.566 54.615 54.000 0.083 0.000 0.852 324 D CB -0.429 40.443 40.800 0.119 0.000 1.008 324 D HN 0.220 nan 8.370 nan 0.000 0.458 325 L N 0.928 122.180 121.223 0.048 0.000 2.201 325 L HA -0.110 4.231 4.340 0.002 0.000 0.212 325 L C 2.326 179.259 176.870 0.105 0.000 1.105 325 L CA 0.720 55.602 54.840 0.071 0.000 0.775 325 L CB -0.468 41.593 42.059 0.002 0.000 0.913 325 L HN 0.059 nan 8.230 nan 0.000 0.440 326 E N 1.150 121.286 120.200 -0.107 0.000 2.149 326 E HA -0.293 4.058 4.350 0.002 0.000 0.215 326 E C 0.583 177.192 176.600 0.014 0.000 1.055 326 E CA 2.028 58.280 56.400 -0.246 0.000 0.870 326 E CB -0.125 29.114 29.700 -0.768 0.000 0.764 326 E HN 0.388 nan 8.360 nan 0.000 0.463 327 D N -0.047 120.362 120.400 0.016 0.000 3.032 327 D HA 0.068 4.709 4.640 0.002 0.000 0.241 327 D C -0.967 175.420 176.300 0.144 0.000 1.196 327 D CA 0.285 54.330 54.000 0.075 0.000 0.927 327 D CB -0.254 40.581 40.800 0.059 0.000 1.129 327 D HN 0.086 nan 8.370 nan 0.000 0.458 328 C N 1.757 121.164 119.300 0.179 0.000 3.226 328 C HA 0.048 4.509 4.460 0.002 0.000 0.365 328 C C -0.469 174.652 174.990 0.217 0.000 1.027 328 C CA -0.893 58.256 59.018 0.218 0.000 1.319 328 C CB -0.028 27.887 27.740 0.291 0.000 1.718 328 C HN 0.224 nan 8.230 nan 0.000 0.554 329 D N 3.523 124.020 120.400 0.161 0.000 2.848 329 D HA -0.014 4.627 4.640 0.002 0.000 0.232 329 D C 0.474 176.840 176.300 0.110 0.000 1.107 329 D CA 0.657 54.741 54.000 0.140 0.000 1.020 329 D CB 0.467 41.333 40.800 0.110 0.000 1.148 329 D HN 0.699 nan 8.370 nan 0.000 0.453 330 Q N 0.657 120.523 119.800 0.110 0.000 2.304 330 Q HA 0.074 4.415 4.340 0.002 0.000 0.260 330 Q C 0.960 176.978 176.000 0.029 0.000 0.965 330 Q CA -0.538 55.275 55.803 0.016 0.000 0.898 330 Q CB 0.927 29.575 28.738 -0.150 0.000 1.196 330 Q HN 0.128 nan 8.270 nan 0.000 0.402 331 I N 2.050 122.644 120.570 0.040 0.000 2.162 331 I HA -0.159 4.012 4.170 0.002 0.000 0.238 331 I C 1.150 177.296 176.117 0.048 0.000 1.076 331 I CA 1.250 62.604 61.300 0.091 0.000 1.353 331 I CB -0.372 37.720 38.000 0.153 0.000 1.063 331 I HN 0.637 nan 8.210 nan 0.000 0.408 332 H N -0.352 118.644 119.070 -0.123 0.000 2.567 332 H HA 0.263 4.820 4.556 0.002 0.000 0.345 332 H C 0.918 176.099 175.328 -0.245 0.000 1.169 332 H CA -0.471 55.425 56.048 -0.253 0.000 1.227 332 H CB 2.166 31.767 29.762 -0.267 0.000 1.607 332 H HN -0.129 nan 8.280 nan 0.000 0.534 333 V N 1.536 121.122 119.914 -0.547 0.000 2.515 333 V HA -0.157 3.964 4.120 0.002 0.000 0.250 333 V C 0.944 176.935 176.094 -0.172 0.000 1.058 333 V CA 1.673 63.779 62.300 -0.322 0.000 1.064 333 V CB -0.213 31.400 31.823 -0.350 0.000 0.675 333 V HN 0.679 nan 8.190 nan 0.000 0.461 334 D N -0.337 120.084 120.400 0.035 0.000 2.388 334 D HA 0.059 4.700 4.640 0.002 0.000 0.221 334 D C 1.023 177.333 176.300 0.017 0.000 1.133 334 D CA 0.092 54.132 54.000 0.068 0.000 0.831 334 D CB 0.354 41.240 40.800 0.143 0.000 0.962 334 D HN 0.352 nan 8.370 nan 0.000 0.502 335 D N 0.001 120.373 120.400 -0.046 0.000 2.264 335 D HA -0.092 4.549 4.640 0.002 0.000 0.208 335 D C 1.769 178.023 176.300 -0.076 0.000 0.966 335 D CA 0.678 54.639 54.000 -0.064 0.000 0.864 335 D CB 0.469 41.222 40.800 -0.078 0.000 0.933 335 D HN 0.213 nan 8.370 nan 0.000 0.499 336 V N -1.529 118.321 119.914 -0.107 0.000 3.006 336 V HA 0.211 4.332 4.120 0.002 0.000 0.357 336 V C 1.382 177.453 176.094 -0.039 0.000 1.377 336 V CA 0.094 62.354 62.300 -0.066 0.000 1.198 336 V CB -0.043 31.735 31.823 -0.076 0.000 1.216 336 V HN -0.010 nan 8.190 nan 0.000 0.520 337 S N -0.781 114.905 115.700 -0.023 0.000 2.595 337 S HA -0.061 4.410 4.470 0.002 0.000 0.235 337 S C 1.694 176.293 174.600 -0.001 0.000 0.974 337 S CA 1.074 59.275 58.200 0.002 0.000 0.942 337 S CB -0.328 62.882 63.200 0.016 0.000 0.766 337 S HN 0.559 nan 8.310 nan 0.000 0.536 338 S N 2.340 118.033 115.700 -0.012 0.000 2.383 338 S HA -0.041 4.430 4.470 0.002 0.000 0.227 338 S C 0.959 175.548 174.600 -0.019 0.000 1.026 338 S CA 1.000 59.194 58.200 -0.010 0.000 0.981 338 S CB -0.255 62.940 63.200 -0.009 0.000 0.818 338 S HN 0.654 nan 8.310 nan 0.000 0.472 339 D N 1.441 121.817 120.400 -0.039 0.000 2.434 339 D HA 0.136 4.777 4.640 0.002 0.000 0.232 339 D C -0.490 175.734 176.300 -0.127 0.000 1.166 339 D CA 0.154 54.107 54.000 -0.079 0.000 0.830 339 D CB 0.071 40.815 40.800 -0.094 0.000 0.960 339 D HN 0.206 nan 8.370 nan 0.000 0.497 340 D N 1.219 121.592 120.400 -0.045 0.000 2.303 340 D HA 0.033 4.674 4.640 0.002 0.000 0.236 340 D C 1.016 177.367 176.300 0.085 0.000 1.068 340 D CA -0.584 53.432 54.000 0.028 0.000 0.830 340 D CB 0.850 41.708 40.800 0.095 0.000 1.109 340 D HN -0.134 nan 8.370 nan 0.000 0.496 341 N N 2.943 121.741 118.700 0.164 0.000 2.461 341 N HA 0.074 4.815 4.740 0.002 0.000 0.188 341 N C 1.352 176.940 175.510 0.130 0.000 1.134 341 N CA 0.481 53.614 53.050 0.138 0.000 0.878 341 N CB 0.035 38.615 38.487 0.154 0.000 0.972 341 N HN 0.551 nan 8.380 nan 0.000 0.456 342 G N 0.173 109.062 108.800 0.149 0.000 2.166 342 G HA2 -0.401 3.560 3.960 0.002 0.000 0.260 342 G HA3 -0.401 3.560 3.960 0.002 0.000 0.260 342 G C 0.067 174.983 174.900 0.027 0.000 0.986 342 G CA 0.722 45.868 45.100 0.076 0.000 0.683 342 G HN 0.877 nan 8.290 nan 0.000 0.527 343 Q N -0.013 119.795 119.800 0.014 0.000 2.651 343 Q HA 0.396 4.737 4.340 0.002 0.000 0.224 343 Q C -0.011 175.915 176.000 -0.124 0.000 1.094 343 Q CA 0.206 55.977 55.803 -0.052 0.000 1.018 343 Q CB 0.508 29.209 28.738 -0.062 0.000 1.292 343 Q HN 0.294 nan 8.270 nan 0.000 0.588 344 D N -0.215 120.124 120.400 -0.100 0.000 2.312 344 D HA 0.145 4.786 4.640 0.002 0.000 0.252 344 D C -0.107 176.112 176.300 -0.136 0.000 1.150 344 D CA -0.247 53.701 54.000 -0.087 0.000 0.870 344 D CB 0.637 41.416 40.800 -0.036 0.000 1.153 344 D HN 0.593 nan 8.370 nan 0.000 0.457 345 L N 2.836 123.986 121.223 -0.122 0.000 2.667 345 L HA 0.117 4.458 4.340 0.002 0.000 0.232 345 L C 1.955 178.878 176.870 0.089 0.000 1.138 345 L CA -0.210 54.576 54.840 -0.090 0.000 0.921 345 L CB -0.032 41.972 42.059 -0.092 0.000 1.180 345 L HN 0.370 nan 8.230 nan 0.000 0.487 346 S N 0.481 116.215 115.700 0.058 0.000 2.359 346 S HA -0.196 4.275 4.470 0.002 0.000 0.223 346 S C 1.932 176.588 174.600 0.095 0.000 1.039 346 S CA 2.383 60.630 58.200 0.078 0.000 1.042 346 S CB -0.220 63.005 63.200 0.042 0.000 0.915 346 S HN 0.638 nan 8.310 nan 0.000 0.439 347 T N -2.118 112.476 114.554 0.066 0.000 3.069 347 T HA 0.225 4.576 4.350 0.002 0.000 0.252 347 T C 0.243 174.961 174.700 0.031 0.000 1.053 347 T CA -0.433 61.694 62.100 0.046 0.000 0.964 347 T CB -0.424 68.453 68.868 0.015 0.000 1.005 347 T HN 0.322 nan 8.240 nan 0.000 0.532 348 Y N 3.009 123.249 120.300 -0.100 0.000 2.511 348 Y HA 0.340 4.891 4.550 0.002 0.000 0.332 348 Y C 0.231 176.008 175.900 -0.206 0.000 1.177 348 Y CA -0.755 57.203 58.100 -0.236 0.000 1.422 348 Y CB 0.417 38.600 38.460 -0.462 0.000 1.271 348 Y HN 0.121 nan 8.280 nan 0.000 0.550 349 N N 5.456 123.705 118.700 -0.753 0.000 2.527 349 N HA 0.161 4.902 4.740 0.002 0.000 0.236 349 N C -0.447 174.805 175.510 -0.431 0.000 0.999 349 N CA -0.243 52.572 53.050 -0.392 0.000 0.935 349 N CB -0.020 38.297 38.487 -0.283 0.000 1.132 349 N HN 0.599 nan 8.380 nan 0.000 0.511 350 F N 1.053 121.040 119.950 0.063 0.000 2.259 350 F HA -0.092 4.436 4.527 0.002 0.000 0.298 350 F C 2.561 178.388 175.800 0.045 0.000 1.088 350 F CA 0.832 58.927 58.000 0.158 0.000 1.358 350 F CB -0.327 38.806 39.000 0.222 0.000 1.040 350 F HN 0.540 nan 8.300 nan 0.000 0.505 351 S N 1.057 116.870 115.700 0.188 0.000 2.365 351 S HA -0.150 4.321 4.470 0.002 0.000 0.221 351 S C 1.447 176.010 174.600 -0.062 0.000 1.037 351 S CA 0.728 58.944 58.200 0.025 0.000 1.060 351 S CB -1.097 62.103 63.200 -0.001 0.000 0.974 351 S HN 0.174 nan 8.310 nan 0.000 0.427 352 A N 2.047 124.839 122.820 -0.046 0.000 2.478 352 A HA 0.558 4.879 4.320 0.002 0.000 0.327 352 A C 0.378 177.945 177.584 -0.027 0.000 1.431 352 A CA -0.016 52.004 52.037 -0.029 0.000 1.014 352 A CB 0.061 19.041 19.000 -0.032 0.000 1.143 352 A HN 0.664 nan 8.150 nan 0.000 0.532 353 D N 1.245 121.681 120.400 0.060 0.000 2.559 353 D HA 0.238 4.879 4.640 0.002 0.000 0.431 353 D C 0.216 176.623 176.300 0.179 0.000 1.221 353 D CA 0.726 54.763 54.000 0.062 0.000 1.007 353 D CB -0.534 40.254 40.800 -0.020 0.000 1.539 353 D HN 1.700 nan 8.370 nan 0.000 0.407 354 G N 0.412 109.414 108.800 0.336 0.000 2.770 354 G HA2 0.390 4.351 3.960 0.002 0.000 0.686 354 G HA3 0.390 4.351 3.960 0.002 0.000 0.686 354 G C -0.632 174.604 174.900 0.561 0.000 1.180 354 G CA -0.514 44.820 45.100 0.390 0.000 0.767 354 G HN 0.692 nan 8.290 nan 0.000 0.646 373 G N -1.126 107.595 108.800 -0.131 0.000 5.362 373 G HA2 0.534 4.495 3.960 0.002 0.000 0.208 373 G HA3 0.534 4.495 3.960 0.002 0.000 0.208 373 G C -0.076 174.898 174.900 0.122 0.000 1.166 373 G CA 0.952 46.014 45.100 -0.063 0.000 0.659 373 G HN 1.469 nan 8.290 nan 0.000 0.249 374 V N -0.927 119.094 119.914 0.178 0.000 3.602 374 V HA 0.182 4.303 4.120 0.002 0.000 0.186 374 V C 1.488 177.642 176.094 0.100 0.000 1.444 374 V CA 1.191 63.559 62.300 0.113 0.000 1.221 374 V CB 0.692 32.547 31.823 0.054 0.000 1.180 374 V HN 0.237 nan 8.190 nan 0.000 0.554 375 D N -1.138 119.328 120.400 0.109 0.000 2.346 375 D HA -0.095 4.546 4.640 0.002 0.000 0.206 375 D C 1.624 177.979 176.300 0.091 0.000 1.001 375 D CA 0.595 54.631 54.000 0.060 0.000 0.871 375 D CB 0.154 40.989 40.800 0.059 0.000 0.943 375 D HN 0.525 nan 8.370 nan 0.000 0.518 376 W N 0.190 121.468 121.300 -0.037 0.000 2.453 376 W HA -0.003 4.658 4.660 0.002 0.000 0.289 376 W C 1.635 178.133 176.519 -0.035 0.000 1.215 376 W CA 0.546 57.879 57.345 -0.020 0.000 1.297 376 W CB -0.014 29.440 29.460 -0.009 0.000 1.113 376 W HN -0.150 nan 8.180 nan 0.000 0.551 377 M N 1.200 120.939 119.600 0.231 0.000 2.213 377 M HA -0.161 4.320 4.480 0.002 0.000 0.263 377 M C 1.866 178.050 176.300 -0.194 0.000 1.062 377 M CA 1.618 56.941 55.300 0.037 0.000 1.105 377 M CB -1.181 31.504 32.600 0.141 0.000 1.385 377 M HN 0.162 nan 8.290 nan 0.000 0.417 378 R N -0.154 120.202 120.500 -0.240 0.000 2.148 378 R HA -0.071 4.270 4.340 0.002 0.000 0.223 378 R C 1.901 177.762 176.300 -0.733 0.000 1.088 378 R CA 0.833 56.647 56.100 -0.477 0.000 0.985 378 R CB -0.401 29.625 30.300 -0.457 0.000 0.880 378 R HN 0.424 nan 8.270 nan 0.000 0.451 379 K N 0.821 120.930 120.400 -0.484 0.000 2.228 379 K HA 0.051 4.372 4.320 0.002 0.000 0.202 379 K C 2.129 178.561 176.600 -0.280 0.000 1.051 379 K CA 0.429 56.515 56.287 -0.335 0.000 0.960 379 K CB 0.037 32.414 32.500 -0.205 0.000 0.743 379 K HN 0.093 nan 8.250 nan 0.000 0.458 380 L N 0.613 121.585 121.223 -0.418 0.000 1.973 380 L HA -0.173 4.169 4.340 0.002 0.000 0.208 380 L C 2.455 179.312 176.870 -0.022 0.000 1.073 380 L CA 1.365 56.029 54.840 -0.293 0.000 0.746 380 L CB -0.545 41.293 42.059 -0.367 0.000 0.891 380 L HN 0.202 nan 8.230 nan 0.000 0.433 381 A N -0.329 122.459 122.820 -0.053 0.000 1.958 381 A HA -0.290 4.031 4.320 0.002 0.000 0.221 381 A C 2.137 179.825 177.584 0.172 0.000 1.178 381 A CA 1.791 53.857 52.037 0.048 0.000 0.642 381 A CB -1.092 17.873 19.000 -0.057 0.000 0.816 381 A HN 0.489 nan 8.150 nan 0.000 0.453 382 F N -0.929 118.980 119.950 -0.068 0.000 2.134 382 F HA -0.206 4.322 4.527 0.002 0.000 0.299 382 F C 2.814 178.607 175.800 -0.012 0.000 1.097 382 F CA 1.200 59.154 58.000 -0.077 0.000 1.264 382 F CB -0.115 38.729 39.000 -0.261 0.000 1.001 382 F HN 0.195 nan 8.300 nan 0.000 0.479 383 R N -0.759 119.766 120.500 0.041 0.000 2.075 383 R HA -0.160 4.181 4.340 0.002 0.000 0.232 383 R C 1.957 178.131 176.300 -0.211 0.000 1.126 383 R CA 1.506 57.325 56.100 -0.468 0.000 0.963 383 R CB -0.509 29.367 30.300 -0.707 0.000 0.858 383 R HN 0.295 nan 8.270 nan 0.000 0.435 384 Y N -0.028 120.249 120.300 -0.039 0.000 2.314 384 Y HA -0.126 4.425 4.550 0.002 0.000 0.293 384 Y C 2.564 178.473 175.900 0.015 0.000 1.129 384 Y CA 1.267 59.367 58.100 -0.000 0.000 1.201 384 Y CB 0.001 38.452 38.460 -0.015 0.000 0.999 384 Y HN -0.010 nan 8.280 nan 0.000 0.541 385 R N 0.719 121.332 120.500 0.189 0.000 2.115 385 R HA -0.158 4.183 4.340 0.002 0.000 0.226 385 R C 2.264 178.628 176.300 0.106 0.000 1.100 385 R CA 1.292 57.470 56.100 0.131 0.000 0.980 385 R CB -0.119 30.259 30.300 0.129 0.000 0.875 385 R HN 0.142 nan 8.270 nan 0.000 0.445 386 R N 0.049 120.610 120.500 0.102 0.000 2.115 386 R HA -0.024 4.317 4.340 0.002 0.000 0.230 386 R C 1.768 178.148 176.300 0.133 0.000 1.111 386 R CA 1.338 57.507 56.100 0.115 0.000 0.976 386 R CB -0.328 30.013 30.300 0.068 0.000 0.870 386 R HN 0.129 nan 8.270 nan 0.000 0.445 387 V N 1.212 121.200 119.914 0.123 0.000 2.307 387 V HA -0.215 3.906 4.120 0.002 0.000 0.245 387 V C 2.400 178.554 176.094 0.100 0.000 1.045 387 V CA 2.132 64.492 62.300 0.100 0.000 1.024 387 V CB -0.543 31.317 31.823 0.063 0.000 0.651 387 V HN 0.455 nan 8.190 nan 0.000 0.449 388 K N 0.255 120.702 120.400 0.078 0.000 2.063 388 K HA -0.257 4.064 4.320 0.002 0.000 0.208 388 K C 2.002 178.669 176.600 0.113 0.000 1.048 388 K CA 2.118 58.437 56.287 0.052 0.000 0.928 388 K CB -0.162 32.355 32.500 0.028 0.000 0.713 388 K HN 0.610 nan 8.250 nan 0.000 0.442 389 E N -0.011 120.250 120.200 0.101 0.000 2.106 389 E HA -0.163 4.188 4.350 0.002 0.000 0.192 389 E C 2.134 178.795 176.600 0.101 0.000 0.984 389 E CA 1.063 57.515 56.400 0.086 0.000 0.806 389 E CB -0.040 29.703 29.700 0.073 0.000 0.750 389 E HN 0.338 nan 8.360 nan 0.000 0.458 390 M N -0.055 119.638 119.600 0.154 0.000 2.132 390 M HA -0.150 4.332 4.480 0.002 0.000 0.263 390 M C 2.226 178.682 176.300 0.260 0.000 1.065 390 M CA 1.428 56.871 55.300 0.239 0.000 1.122 390 M CB -1.025 31.676 32.600 0.168 0.000 1.365 390 M HN 0.166 nan 8.290 nan 0.000 0.411 391 Y N 2.089 122.425 120.300 0.060 0.000 2.089 391 Y HA -0.249 4.302 4.550 0.002 0.000 0.282 391 Y C 2.263 178.174 175.900 0.018 0.000 1.139 391 Y CA 1.918 60.038 58.100 0.033 0.000 1.123 391 Y CB -0.336 38.131 38.460 0.012 0.000 0.980 391 Y HN 0.295 nan 8.280 nan 0.000 0.493 392 N N -0.599 118.243 118.700 0.237 0.000 2.166 392 N HA -0.154 4.588 4.740 0.002 0.000 0.186 392 N C 1.881 177.354 175.510 -0.062 0.000 1.019 392 N CA 2.031 55.137 53.050 0.093 0.000 0.856 392 N CB -0.831 37.718 38.487 0.103 0.000 0.993 392 N HN 0.611 nan 8.380 nan 0.000 0.426 393 T N -2.939 111.529 114.554 -0.144 0.000 3.023 393 T HA -0.006 4.345 4.350 0.002 0.000 0.266 393 T C 1.384 175.746 174.700 -0.563 0.000 1.093 393 T CA 0.696 62.565 62.100 -0.385 0.000 1.129 393 T CB -0.315 68.222 68.868 -0.551 0.000 0.899 393 T HN 0.268 nan 8.240 nan 0.000 0.491 394 Y N 1.256 121.492 120.300 -0.108 0.000 2.500 394 Y HA 0.358 4.910 4.550 0.002 0.000 0.246 394 Y C 2.131 177.905 175.900 -0.210 0.000 1.146 394 Y CA -0.870 57.136 58.100 -0.157 0.000 1.230 394 Y CB 0.411 38.757 38.460 -0.189 0.000 1.214 394 Y HN 0.217 nan 8.280 nan 0.000 0.526 395 K N -0.137 120.170 120.400 -0.156 0.000 2.211 395 K HA -0.143 4.178 4.320 0.002 0.000 0.204 395 K C 0.523 177.044 176.600 -0.132 0.000 1.047 395 K CA 1.745 57.868 56.287 -0.274 0.000 0.935 395 K CB -0.103 32.142 32.500 -0.424 0.000 0.728 395 K HN 0.195 nan 8.250 nan 0.000 0.452 396 N N 0.389 119.044 118.700 -0.074 0.000 2.187 396 N HA 0.004 4.746 4.740 0.002 0.000 0.212 396 N C -0.613 174.903 175.510 0.011 0.000 1.152 396 N CA 0.131 53.163 53.050 -0.029 0.000 0.872 396 N CB 0.722 39.186 38.487 -0.038 0.000 1.025 396 N HN 0.242 nan 8.380 nan 0.000 0.514 397 N N 0.225 118.943 118.700 0.031 0.000 2.673 397 N HA 0.111 4.852 4.740 0.002 0.000 0.265 397 N C 0.422 175.969 175.510 0.063 0.000 1.709 397 N CA -0.059 53.037 53.050 0.077 0.000 0.792 397 N CB 0.240 38.788 38.487 0.102 0.000 1.286 397 N HN -0.311 nan 8.380 nan 0.000 0.506 398 V N -0.412 119.464 119.914 -0.064 0.000 2.970 398 V HA 0.037 4.158 4.120 0.002 0.000 0.260 398 V C 2.190 177.985 176.094 -0.498 0.000 1.100 398 V CA 2.004 64.100 62.300 -0.340 0.000 1.122 398 V CB -0.486 31.039 31.823 -0.496 0.000 0.721 398 V HN 0.592 nan 8.190 nan 0.000 0.483 399 G N 0.207 108.868 108.800 -0.232 0.000 2.511 399 G HA2 -0.016 3.945 3.960 0.002 0.000 0.217 399 G HA3 -0.016 3.945 3.960 0.002 0.000 0.217 399 G C 1.489 176.298 174.900 -0.153 0.000 1.133 399 G CA 0.714 45.727 45.100 -0.145 0.000 0.792 399 G HN 0.573 nan 8.290 nan 0.000 0.539 400 G N 0.417 109.144 108.800 -0.122 0.000 2.551 400 G HA2 0.064 4.025 3.960 0.002 0.000 0.216 400 G HA3 0.064 4.025 3.960 0.002 0.000 0.216 400 G C 1.572 176.250 174.900 -0.370 0.000 1.137 400 G CA 0.713 45.757 45.100 -0.093 0.000 0.798 400 G HN 0.357 nan 8.290 nan 0.000 0.536 401 L N 0.106 120.888 121.223 -0.734 0.000 2.068 401 L HA 0.308 4.649 4.340 0.002 0.000 0.204 401 L C 2.313 178.671 176.870 -0.854 0.000 1.076 401 L CA 1.216 55.336 54.840 -1.200 0.000 0.753 401 L CB -0.331 40.942 42.059 -1.310 0.000 0.910 401 L HN 0.082 nan 8.230 nan 0.000 0.439 402 I N 0.160 120.346 120.570 -0.640 0.000 2.617 402 I HA 0.209 4.380 4.170 0.002 0.000 0.256 402 I C 1.438 177.414 176.117 -0.234 0.000 1.167 402 I CA 0.828 61.861 61.300 -0.445 0.000 1.469 402 I CB -0.980 36.726 38.000 -0.491 0.000 1.098 402 I HN 0.486 nan 8.210 nan 0.000 0.436 403 G N -0.222 108.453 108.800 -0.208 0.000 2.698 403 G HA2 -0.230 3.731 3.960 0.002 0.000 0.233 403 G HA3 -0.230 3.731 3.960 0.002 0.000 0.233 403 G C -0.018 174.846 174.900 -0.061 0.000 1.352 403 G CA -0.193 44.844 45.100 -0.105 0.000 0.879 403 G HN 0.230 nan 8.290 nan 0.000 0.567 404 T N 2.070 116.605 114.554 -0.031 0.000 2.888 404 T HA 0.672 5.023 4.350 0.002 0.000 0.284 404 T C -0.753 173.941 174.700 -0.010 0.000 1.017 404 T CA -0.167 61.927 62.100 -0.011 0.000 1.022 404 T CB 2.076 70.942 68.868 -0.003 0.000 1.013 404 T HN 0.693 nan 8.240 nan 0.000 0.465 405 P HA 0.192 nan 4.420 nan 0.000 0.257 405 P C 0.889 178.199 177.300 0.017 0.000 1.281 405 P CA 0.001 63.106 63.100 0.009 0.000 0.826 405 P CB 0.434 32.139 31.700 0.009 0.000 1.237 406 K N 0.961 121.361 120.400 0.001 0.000 2.063 406 K HA -0.159 4.162 4.320 0.002 0.000 0.208 406 K C 2.205 178.832 176.600 0.046 0.000 1.048 406 K CA 1.122 57.409 56.287 0.001 0.000 0.928 406 K CB -0.309 32.159 32.500 -0.053 0.000 0.713 406 K HN 0.218 nan 8.250 nan 0.000 0.442 407 R N 1.718 122.239 120.500 0.035 0.000 2.091 407 R HA -0.197 4.144 4.340 0.002 0.000 0.238 407 R C 1.723 178.162 176.300 0.231 0.000 1.136 407 R CA 1.884 58.074 56.100 0.149 0.000 0.959 407 R CB -0.023 30.331 30.300 0.090 0.000 0.856 407 R HN 0.103 nan 8.270 nan 0.000 0.437 408 E N -0.342 119.925 120.200 0.113 0.000 2.072 408 E HA -0.135 4.216 4.350 0.002 0.000 0.191 408 E C 1.961 178.600 176.600 0.065 0.000 0.985 408 E CA 1.873 58.316 56.400 0.072 0.000 0.801 408 E CB -0.305 29.416 29.700 0.036 0.000 0.750 408 E HN 0.459 nan 8.360 nan 0.000 0.452 409 T N -1.189 113.412 114.554 0.077 0.000 2.962 409 T HA -0.161 4.190 4.350 0.002 0.000 0.270 409 T C 1.543 176.302 174.700 0.099 0.000 1.088 409 T CA 1.066 63.204 62.100 0.063 0.000 1.127 409 T CB -0.266 68.634 68.868 0.054 0.000 0.883 409 T HN 0.411 nan 8.240 nan 0.000 0.493 410 W N 1.336 122.593 121.300 -0.072 0.000 2.407 410 W HA 0.215 4.876 4.660 0.001 0.000 0.305 410 W C 1.717 178.175 176.519 -0.102 0.000 1.196 410 W CA 0.596 57.882 57.345 -0.100 0.000 1.311 410 W CB -0.550 28.841 29.460 -0.115 0.000 1.135 410 W HN 0.226 nan 8.180 nan 0.000 0.514 411 L N 0.675 121.750 121.223 -0.245 0.000 2.131 411 L HA -0.238 4.103 4.340 0.002 0.000 0.210 411 L C 2.545 179.234 176.870 -0.301 0.000 1.092 411 L CA 1.548 56.104 54.840 -0.473 0.000 0.759 411 L CB -0.862 41.037 42.059 -0.265 0.000 0.903 411 L HN 0.138 nan 8.230 nan 0.000 0.435 412 Q N -0.673 119.031 119.800 -0.159 0.000 2.123 412 Q HA -0.187 4.154 4.340 0.002 0.000 0.199 412 Q C 2.185 178.116 176.000 -0.115 0.000 0.966 412 Q CA 0.951 56.689 55.803 -0.109 0.000 0.845 412 Q CB -0.094 28.613 28.738 -0.052 0.000 0.907 412 Q HN 0.300 nan 8.270 nan 0.000 0.439 413 L N 0.980 122.133 121.223 -0.117 0.000 2.027 413 L HA -0.132 4.209 4.340 0.002 0.000 0.206 413 L C 2.078 178.847 176.870 -0.167 0.000 1.074 413 L CA 1.725 56.505 54.840 -0.100 0.000 0.745 413 L CB -0.341 41.690 42.059 -0.046 0.000 0.898 413 L HN 0.045 nan 8.230 nan 0.000 0.433 414 R N -0.278 120.040 120.500 -0.304 0.000 2.159 414 R HA -0.080 4.261 4.340 0.002 0.000 0.237 414 R C 2.045 178.214 176.300 -0.218 0.000 1.131 414 R CA 1.171 57.069 56.100 -0.337 0.000 0.982 414 R CB -0.897 29.063 30.300 -0.567 0.000 0.868 414 R HN 0.526 nan 8.270 nan 0.000 0.453 415 A N 1.168 123.872 122.820 -0.193 0.000 1.930 415 A HA -0.110 4.212 4.320 0.002 0.000 0.215 415 A C 1.918 179.456 177.584 -0.077 0.000 1.176 415 A CA 0.896 52.857 52.037 -0.127 0.000 0.632 415 A CB -0.114 18.814 19.000 -0.119 0.000 0.819 415 A HN 0.302 nan 8.150 nan 0.000 0.445 416 E N -0.640 119.518 120.200 -0.070 0.000 2.112 416 E HA -0.106 4.245 4.350 0.002 0.000 0.190 416 E C 1.873 178.454 176.600 -0.031 0.000 0.979 416 E CA 0.846 57.223 56.400 -0.037 0.000 0.814 416 E CB -0.199 29.485 29.700 -0.027 0.000 0.762 416 E HN 0.454 nan 8.360 nan 0.000 0.460 417 L N 1.767 122.960 121.223 -0.051 0.000 2.056 417 L HA -0.149 4.192 4.340 0.002 0.000 0.207 417 L C 2.067 178.918 176.870 -0.031 0.000 1.078 417 L CA 1.787 56.601 54.840 -0.044 0.000 0.749 417 L CB -0.261 41.766 42.059 -0.052 0.000 0.901 417 L HN -0.056 nan 8.230 nan 0.000 0.433 418 E N -0.132 120.053 120.200 -0.026 0.000 2.110 418 E HA -0.168 4.183 4.350 0.002 0.000 0.193 418 E C 2.173 178.793 176.600 0.033 0.000 0.988 418 E CA 1.273 57.681 56.400 0.013 0.000 0.804 418 E CB -0.347 29.349 29.700 -0.007 0.000 0.745 418 E HN 0.607 nan 8.360 nan 0.000 0.458 419 A N 1.174 124.003 122.820 0.015 0.000 1.877 419 A HA -0.143 4.178 4.320 0.002 0.000 0.216 419 A C 2.334 179.954 177.584 0.061 0.000 1.186 419 A CA 1.286 53.342 52.037 0.031 0.000 0.620 419 A CB -0.760 18.250 19.000 0.015 0.000 0.822 419 A HN 0.272 nan 8.150 nan 0.000 0.443 420 L N 0.153 121.407 121.223 0.051 0.000 2.083 420 L HA -0.119 4.222 4.340 0.002 0.000 0.209 420 L C 2.499 179.466 176.870 0.162 0.000 1.083 420 L CA 2.166 57.062 54.840 0.092 0.000 0.752 420 L CB -0.291 41.793 42.059 0.042 0.000 0.899 420 L HN 0.562 nan 8.230 nan 0.000 0.433 421 T N -4.546 110.025 114.554 0.029 0.000 3.169 421 T HA 0.026 4.377 4.350 0.002 0.000 0.250 421 T C 0.422 175.340 174.700 0.364 0.000 1.111 421 T CA 0.224 62.331 62.100 0.011 0.000 1.010 421 T CB -0.455 68.279 68.868 -0.223 0.000 0.984 421 T HN 0.426 nan 8.240 nan 0.000 0.537 422 D N 1.728 122.263 120.400 0.226 0.000 2.708 422 D HA -0.189 4.452 4.640 0.002 0.000 0.236 422 D C 0.463 176.850 176.300 0.144 0.000 1.146 422 D CA 0.884 54.955 54.000 0.118 0.000 0.662 422 D CB -2.004 38.769 40.800 -0.044 0.000 1.059 422 D HN 0.746 nan 8.370 nan 0.000 0.428 423 L N -3.213 118.126 121.223 0.193 0.000 3.608 423 L HA -0.258 4.084 4.340 0.002 0.000 0.422 423 L C 1.799 178.874 176.870 0.341 0.000 1.260 423 L CA 0.345 55.324 54.840 0.232 0.000 0.889 423 L CB -1.904 40.289 42.059 0.223 0.000 1.821 423 L HN 0.407 nan 8.230 nan 0.000 0.884 424 W N 1.128 122.509 121.300 0.136 0.000 2.354 424 W HA -0.194 4.467 4.660 0.002 0.000 0.315 424 W C 1.921 178.483 176.519 0.070 0.000 1.206 424 W CA 2.011 59.368 57.345 0.020 0.000 1.290 424 W CB -0.091 29.298 29.460 -0.118 0.000 1.152 424 W HN 0.467 nan 8.180 nan 0.000 0.489 425 L N 1.447 122.882 121.223 0.353 0.000 2.191 425 L HA -0.163 4.178 4.340 0.002 0.000 0.212 425 L C 2.337 179.281 176.870 0.123 0.000 1.103 425 L CA 2.472 57.449 54.840 0.229 0.000 0.769 425 L CB -1.080 41.106 42.059 0.212 0.000 0.908 425 L HN -0.192 nan 8.230 nan 0.000 0.438 426 T N -1.541 113.103 114.554 0.151 0.000 2.746 426 T HA -0.183 4.169 4.350 0.002 0.000 0.267 426 T C 1.655 176.377 174.700 0.038 0.000 1.039 426 T CA 1.787 63.935 62.100 0.081 0.000 1.142 426 T CB -0.362 68.564 68.868 0.096 0.000 0.866 426 T HN 0.476 nan 8.240 nan 0.000 0.444 427 H N 1.160 120.185 119.070 -0.075 0.000 2.357 427 H HA 0.003 4.560 4.556 0.002 0.000 0.301 427 H C 2.678 177.905 175.328 -0.169 0.000 1.082 427 H CA 1.644 57.609 56.048 -0.139 0.000 1.342 427 H CB -0.393 29.243 29.762 -0.211 0.000 1.389 427 H HN 0.410 nan 8.280 nan 0.000 0.511 428 S N 0.255 115.925 115.700 -0.051 0.000 2.387 428 S HA -0.083 4.388 4.470 0.002 0.000 0.226 428 S C 2.128 176.649 174.600 -0.132 0.000 1.026 428 S CA 0.740 58.893 58.200 -0.079 0.000 0.972 428 S CB -0.570 62.603 63.200 -0.045 0.000 0.814 428 S HN 0.303 nan 8.310 nan 0.000 0.477 429 L N 1.084 122.244 121.223 -0.106 0.000 2.131 429 L HA -0.071 4.271 4.340 0.002 0.000 0.210 429 L C 2.717 179.499 176.870 -0.145 0.000 1.092 429 L CA 1.335 56.093 54.840 -0.137 0.000 0.759 429 L CB -0.448 41.559 42.059 -0.086 0.000 0.903 429 L HN 0.359 nan 8.230 nan 0.000 0.435 430 K N -0.202 120.123 120.400 -0.126 0.000 2.147 430 K HA -0.131 4.190 4.320 0.002 0.000 0.205 430 K C 2.144 178.661 176.600 -0.140 0.000 1.049 430 K CA 1.293 57.500 56.287 -0.133 0.000 0.936 430 K CB -0.107 32.307 32.500 -0.143 0.000 0.722 430 K HN 0.301 nan 8.250 nan 0.000 0.446 431 A N 1.233 123.977 122.820 -0.126 0.000 1.878 431 A HA -0.017 4.304 4.320 0.002 0.000 0.213 431 A C 2.095 179.588 177.584 -0.152 0.000 1.192 431 A CA 0.659 52.622 52.037 -0.123 0.000 0.619 431 A CB -0.468 18.525 19.000 -0.011 0.000 0.837 431 A HN 0.100 nan 8.150 nan 0.000 0.446 432 L N 0.197 121.296 121.223 -0.207 0.000 2.042 432 L HA -0.220 4.121 4.340 0.002 0.000 0.210 432 L C 2.043 178.740 176.870 -0.287 0.000 1.076 432 L CA 1.286 55.918 54.840 -0.347 0.000 0.749 432 L CB -0.503 41.233 42.059 -0.537 0.000 0.893 432 L HN 0.398 nan 8.230 nan 0.000 0.432 433 N N -0.532 118.033 118.700 -0.224 0.000 2.409 433 N HA -0.082 4.659 4.740 0.002 0.000 0.179 433 N C 1.706 177.122 175.510 -0.157 0.000 1.032 433 N CA 0.665 53.608 53.050 -0.179 0.000 0.898 433 N CB 0.126 38.526 38.487 -0.145 0.000 0.971 433 N HN 0.179 nan 8.380 nan 0.000 0.441 434 L N 1.113 122.233 121.223 -0.171 0.000 2.179 434 L HA 0.181 4.523 4.340 0.002 0.000 0.208 434 L C 1.829 178.590 176.870 -0.181 0.000 1.096 434 L CA 0.938 55.679 54.840 -0.165 0.000 0.779 434 L CB -0.297 41.657 42.059 -0.175 0.000 0.922 434 L HN 0.005 nan 8.230 nan 0.000 0.443 435 I N -0.729 119.703 120.570 -0.229 0.000 2.546 435 I HA -0.215 3.957 4.170 0.002 0.000 0.255 435 I C 2.238 178.279 176.117 -0.127 0.000 1.163 435 I CA 0.748 61.908 61.300 -0.233 0.000 1.457 435 I CB -0.382 37.416 38.000 -0.338 0.000 1.092 435 I HN 0.389 nan 8.210 nan 0.000 0.434 436 N N 0.709 119.324 118.700 -0.140 0.000 2.173 436 N HA -0.144 4.597 4.740 0.002 0.000 0.184 436 N C 2.065 177.534 175.510 -0.070 0.000 1.025 436 N CA 1.764 54.751 53.050 -0.106 0.000 0.852 436 N CB 0.153 38.556 38.487 -0.140 0.000 0.998 436 N HN 0.317 nan 8.380 nan 0.000 0.427 437 S N 0.210 115.863 115.700 -0.079 0.000 2.453 437 S HA 0.054 4.525 4.470 0.002 0.000 0.231 437 S C 0.993 175.566 174.600 -0.045 0.000 1.005 437 S CA 0.104 58.270 58.200 -0.057 0.000 0.949 437 S CB -0.035 63.127 63.200 -0.064 0.000 0.774 437 S HN 0.167 nan 8.310 nan 0.000 0.510 438 R N 2.570 123.035 120.500 -0.058 0.000 2.442 438 R HA 0.206 4.547 4.340 0.002 0.000 0.291 438 R C -1.307 174.986 176.300 -0.012 0.000 1.069 438 R CA -1.427 54.645 56.100 -0.047 0.000 1.022 438 R CB 0.459 30.719 30.300 -0.068 0.000 0.976 438 R HN 0.291 nan 8.270 nan 0.000 0.443 439 P HA -0.149 nan 4.420 nan 0.000 0.217 439 P C -0.164 177.168 177.300 0.052 0.000 1.150 439 P CA 1.380 64.501 63.100 0.035 0.000 0.832 439 P CB 0.318 32.046 31.700 0.048 0.000 0.787 440 N N -0.936 117.788 118.700 0.041 0.000 2.321 440 N HA 0.126 4.867 4.740 0.002 0.000 0.242 440 N C -0.362 175.168 175.510 0.033 0.000 1.141 440 N CA -0.003 53.077 53.050 0.050 0.000 0.864 440 N CB -0.014 38.504 38.487 0.052 0.000 1.100 440 N HN 0.154 nan 8.380 nan 0.000 0.510 441 C N 0.363 119.693 119.300 0.051 0.000 2.563 441 C HA 0.654 5.115 4.460 0.002 0.000 0.314 441 C C 0.184 175.228 174.990 0.090 0.000 1.199 441 C CA -0.666 58.418 59.018 0.109 0.000 1.564 441 C CB 2.183 30.030 27.740 0.179 0.000 2.173 441 C HN -0.005 nan 8.230 nan 0.000 0.485 442 V N 3.358 123.339 119.914 0.111 0.000 2.789 442 V HA 0.474 4.595 4.120 0.002 0.000 0.311 442 V C -0.783 175.415 176.094 0.172 0.000 1.073 442 V CA -0.558 61.784 62.300 0.069 0.000 0.921 442 V CB 2.190 33.962 31.823 -0.085 0.000 1.009 442 V HN 0.808 nan 8.190 nan 0.000 0.426 443 N N 2.475 121.266 118.700 0.152 0.000 2.422 443 N HA 0.595 5.336 4.740 0.002 0.000 0.266 443 N C -0.910 174.856 175.510 0.427 0.000 1.007 443 N CA -0.027 53.166 53.050 0.239 0.000 0.941 443 N CB 1.967 40.338 38.487 -0.193 0.000 1.115 443 N HN 0.391 nan 8.380 nan 0.000 0.492 444 V N 2.656 122.932 119.914 0.604 0.000 2.823 444 V HA 0.484 4.606 4.120 0.002 0.000 0.312 444 V C -0.546 175.943 176.094 0.659 0.000 1.072 444 V CA -0.875 61.781 62.300 0.594 0.000 0.937 444 V CB 2.415 34.474 31.823 0.394 0.000 1.013 444 V HN 0.406 nan 8.190 nan 0.000 0.430 445 L N 4.725 126.201 121.223 0.421 0.000 2.356 445 L HA 0.764 5.105 4.340 0.002 0.000 0.277 445 L C -0.931 176.089 176.870 0.250 0.000 0.996 445 L CA -0.088 54.836 54.840 0.139 0.000 0.822 445 L CB 1.884 43.612 42.059 -0.552 0.000 1.256 445 L HN 0.432 nan 8.230 nan 0.000 0.413 446 V N 4.019 124.096 119.914 0.272 0.000 2.407 446 V HA 0.639 4.760 4.120 0.002 0.000 0.291 446 V C -0.157 176.044 176.094 0.178 0.000 1.018 446 V CA -0.367 62.096 62.300 0.271 0.000 0.842 446 V CB 1.655 33.694 31.823 0.361 0.000 0.996 446 V HN 0.836 nan 8.190 nan 0.000 0.426 447 T N 2.015 116.641 114.554 0.119 0.000 2.893 447 T HA 0.337 4.688 4.350 0.002 0.000 0.293 447 T C 1.090 175.836 174.700 0.077 0.000 1.027 447 T CA 0.285 62.433 62.100 0.080 0.000 0.988 447 T CB 1.732 70.613 68.868 0.022 0.000 1.043 447 T HN 0.849 nan 8.240 nan 0.000 0.461 448 T N 1.140 115.743 114.554 0.082 0.000 3.035 448 T HA 0.074 4.426 4.350 0.002 0.000 0.268 448 T C 1.061 175.822 174.700 0.102 0.000 1.109 448 T CA 0.490 62.639 62.100 0.083 0.000 1.119 448 T CB -0.475 68.446 68.868 0.088 0.000 0.900 448 T HN 0.595 nan 8.240 nan 0.000 0.503 449 T N 3.015 117.630 114.554 0.103 0.000 2.900 449 T HA 0.160 4.511 4.350 0.002 0.000 0.307 449 T C 0.417 175.173 174.700 0.093 0.000 1.065 449 T CA -0.413 61.753 62.100 0.110 0.000 1.105 449 T CB 0.649 69.555 68.868 0.064 0.000 0.979 449 T HN 0.421 nan 8.240 nan 0.000 0.544 450 Q N 0.709 120.580 119.800 0.120 0.000 2.492 450 Q HA 0.119 4.460 4.340 0.002 0.000 0.238 450 Q C 1.259 177.303 176.000 0.074 0.000 1.045 450 Q CA -0.660 55.224 55.803 0.134 0.000 0.934 450 Q CB 0.379 29.252 28.738 0.226 0.000 1.276 450 Q HN 0.441 nan 8.270 nan 0.000 0.521 451 L N 1.628 122.911 121.223 0.100 0.000 1.989 451 L HA -0.241 4.100 4.340 0.002 0.000 0.211 451 L C 1.849 178.726 176.870 0.012 0.000 1.071 451 L CA 1.781 56.657 54.840 0.060 0.000 0.749 451 L CB -0.404 41.726 42.059 0.119 0.000 0.890 451 L HN 0.721 nan 8.230 nan 0.000 0.431 452 I N -0.026 120.564 120.570 0.034 0.000 2.127 452 I HA -0.194 3.977 4.170 0.002 0.000 0.241 452 I C 0.002 175.967 176.117 -0.252 0.000 1.075 452 I CA 1.660 62.909 61.300 -0.084 0.000 1.334 452 I CB -2.894 35.089 38.000 -0.028 0.000 1.040 452 I HN 0.226 nan 8.210 nan 0.000 0.405 453 P HA -0.102 nan 4.420 nan 0.000 0.216 453 P C 1.659 178.795 177.300 -0.272 0.000 1.150 453 P CA 1.903 64.757 63.100 -0.411 0.000 0.837 453 P CB -0.010 31.509 31.700 -0.301 0.000 0.786 454 A N -0.918 121.802 122.820 -0.167 0.000 1.972 454 A HA -0.137 4.184 4.320 0.002 0.000 0.219 454 A C 2.112 179.623 177.584 -0.122 0.000 1.169 454 A CA 1.342 53.297 52.037 -0.137 0.000 0.635 454 A CB -1.508 17.442 19.000 -0.083 0.000 0.810 454 A HN 0.141 nan 8.150 nan 0.000 0.446 455 L N -1.203 119.962 121.223 -0.096 0.000 2.131 455 L HA -0.038 4.303 4.340 0.002 0.000 0.206 455 L C 3.028 179.890 176.870 -0.013 0.000 1.087 455 L CA 0.788 55.625 54.840 -0.005 0.000 0.767 455 L CB -0.530 41.529 42.059 -0.000 0.000 0.917 455 L HN 0.379 nan 8.230 nan 0.000 0.441 456 A N 0.298 123.046 122.820 -0.120 0.000 1.902 456 A HA -0.248 4.073 4.320 0.002 0.000 0.217 456 A C 2.400 179.878 177.584 -0.176 0.000 1.181 456 A CA 1.908 53.841 52.037 -0.172 0.000 0.623 456 A CB -0.402 18.448 19.000 -0.249 0.000 0.818 456 A HN 0.298 nan 8.150 nan 0.000 0.443 457 K N -0.453 119.827 120.400 -0.199 0.000 2.026 457 K HA -0.077 4.244 4.320 0.002 0.000 0.208 457 K C 1.849 178.448 176.600 -0.002 0.000 1.048 457 K CA 1.509 57.698 56.287 -0.164 0.000 0.929 457 K CB -0.274 32.048 32.500 -0.298 0.000 0.713 457 K HN 0.213 nan 8.250 nan 0.000 0.439 458 V N 1.683 121.581 119.914 -0.027 0.000 2.407 458 V HA -0.256 3.865 4.120 0.002 0.000 0.248 458 V C 2.253 178.386 176.094 0.064 0.000 1.055 458 V CA 1.562 63.887 62.300 0.041 0.000 1.049 458 V CB -0.273 31.599 31.823 0.081 0.000 0.662 458 V HN 0.329 nan 8.190 nan 0.000 0.455 459 L N -1.064 120.159 121.223 -0.001 0.000 2.044 459 L HA -0.132 4.209 4.340 0.002 0.000 0.205 459 L C 2.300 179.140 176.870 -0.049 0.000 1.075 459 L CA 1.424 56.210 54.840 -0.090 0.000 0.747 459 L CB -0.409 41.550 42.059 -0.166 0.000 0.903 459 L HN 0.275 nan 8.230 nan 0.000 0.435 460 L N -1.650 119.531 121.223 -0.070 0.000 2.275 460 L HA -0.213 4.128 4.340 0.002 0.000 0.215 460 L C 1.559 178.511 176.870 0.137 0.000 1.119 460 L CA 1.037 55.864 54.840 -0.021 0.000 0.790 460 L CB -0.249 41.718 42.059 -0.155 0.000 0.919 460 L HN 0.256 nan 8.230 nan 0.000 0.443 461 Y N -0.442 119.901 120.300 0.072 0.000 2.485 461 Y HA 0.238 4.790 4.550 0.002 0.000 0.260 461 Y C 1.609 177.543 175.900 0.057 0.000 1.173 461 Y CA 0.223 58.354 58.100 0.052 0.000 1.252 461 Y CB 0.421 38.867 38.460 -0.024 0.000 1.123 461 Y HN 0.180 nan 8.280 nan 0.000 0.524 462 G N 0.835 109.748 108.800 0.190 0.000 2.221 462 G HA2 -0.288 3.673 3.960 0.002 0.000 0.265 462 G HA3 -0.288 3.673 3.960 0.002 0.000 0.265 462 G C 0.548 175.493 174.900 0.075 0.000 1.041 462 G CA 0.671 45.842 45.100 0.120 0.000 0.807 462 G HN 0.487 nan 8.290 nan 0.000 0.502 463 L N -0.419 120.863 121.223 0.098 0.000 2.616 463 L HA 0.267 4.609 4.340 0.002 0.000 0.229 463 L C 2.792 179.745 176.870 0.137 0.000 1.110 463 L CA 0.617 55.537 54.840 0.133 0.000 0.884 463 L CB -0.147 42.057 42.059 0.242 0.000 1.115 463 L HN 0.290 nan 8.230 nan 0.000 0.481 464 G N 0.890 109.685 108.800 -0.008 0.000 2.503 464 G HA2 -0.334 3.628 3.960 0.002 0.000 0.221 464 G HA3 -0.334 3.628 3.960 0.002 0.000 0.221 464 G C 1.744 176.571 174.900 -0.122 0.000 1.131 464 G CA 1.378 46.336 45.100 -0.237 0.000 0.756 464 G HN 0.508 nan 8.290 nan 0.000 0.572 465 S N -0.808 114.847 115.700 -0.075 0.000 2.470 465 S HA 0.133 4.604 4.470 0.002 0.000 0.225 465 S C 2.050 176.625 174.600 -0.040 0.000 1.006 465 S CA 0.914 59.085 58.200 -0.049 0.000 0.934 465 S CB 0.368 63.532 63.200 -0.059 0.000 0.778 465 S HN 0.106 nan 8.310 nan 0.000 0.517 466 V N -0.016 119.853 119.914 -0.075 0.000 3.052 466 V HA 0.390 4.511 4.120 0.002 0.000 0.254 466 V C -0.394 175.501 176.094 -0.332 0.000 1.100 466 V CA 0.467 62.626 62.300 -0.235 0.000 1.112 466 V CB -0.244 31.356 31.823 -0.372 0.000 0.738 466 V HN 0.521 nan 8.190 nan 0.000 0.469 467 F N 2.919 122.894 119.950 0.041 0.000 2.375 467 F HA 0.481 5.010 4.527 0.002 0.000 0.361 467 F C -2.051 173.857 175.800 0.181 0.000 1.117 467 F CA -2.634 55.427 58.000 0.102 0.000 1.037 467 F CB 1.363 40.427 39.000 0.106 0.000 1.192 467 F HN 0.026 nan 8.300 nan 0.000 0.452 468 P HA 0.067 nan 4.420 nan 0.000 0.271 468 P C 1.087 178.502 177.300 0.192 0.000 1.216 468 P CA 0.061 63.313 63.100 0.254 0.000 0.771 468 P CB 1.561 33.381 31.700 0.200 0.000 0.864 469 I N 2.205 122.799 120.570 0.040 0.000 2.423 469 I HA -0.288 3.884 4.170 0.002 0.000 0.254 469 I C 1.255 177.211 176.117 -0.268 0.000 1.151 469 I CA 1.635 62.729 61.300 -0.343 0.000 1.421 469 I CB 0.032 37.592 38.000 -0.733 0.000 1.079 469 I HN 0.307 nan 8.210 nan 0.000 0.431 470 E N 0.454 120.603 120.200 -0.085 0.000 2.516 470 E HA -0.108 4.243 4.350 0.002 0.000 0.199 470 E C 0.923 177.634 176.600 0.185 0.000 1.069 470 E CA 0.410 56.813 56.400 0.005 0.000 0.876 470 E CB -0.261 29.546 29.700 0.178 0.000 0.843 470 E HN 0.440 nan 8.360 nan 0.000 0.530 471 N N -0.109 118.687 118.700 0.160 0.000 2.230 471 N HA 0.193 4.934 4.740 0.002 0.000 0.202 471 N C -0.587 175.115 175.510 0.320 0.000 1.119 471 N CA 0.038 53.315 53.050 0.377 0.000 0.851 471 N CB 0.578 39.338 38.487 0.456 0.000 0.990 471 N HN 0.142 nan 8.380 nan 0.000 0.497 472 I N 0.709 121.256 120.570 -0.039 0.000 2.377 472 I HA 0.262 4.433 4.170 0.002 0.000 0.293 472 I C -1.013 174.983 176.117 -0.203 0.000 0.987 472 I CA -0.768 60.495 61.300 -0.063 0.000 1.185 472 I CB 0.899 38.782 38.000 -0.195 0.000 1.341 472 I HN -0.082 nan 8.210 nan 0.000 0.455 473 Y N 3.585 123.920 120.300 0.058 0.000 2.338 473 Y HA 0.270 4.821 4.550 0.002 0.000 0.333 473 Y C 0.317 176.248 175.900 0.053 0.000 0.968 473 Y CA -0.862 57.293 58.100 0.092 0.000 1.123 473 Y CB 2.106 40.660 38.460 0.158 0.000 1.165 473 Y HN 0.421 nan 8.280 nan 0.000 0.452 474 S N 2.456 118.248 115.700 0.153 0.000 2.409 474 S HA 0.510 4.981 4.470 0.002 0.000 0.308 474 S C 0.769 175.438 174.600 0.115 0.000 1.080 474 S CA -0.251 58.014 58.200 0.110 0.000 1.081 474 S CB 0.088 63.338 63.200 0.082 0.000 1.009 474 S HN 0.811 nan 8.310 nan 0.000 0.502 475 A N 4.505 127.380 122.820 0.092 0.000 2.291 475 A HA 0.160 4.482 4.320 0.002 0.000 0.220 475 A C 1.736 179.346 177.584 0.044 0.000 1.262 475 A CA 0.416 52.481 52.037 0.047 0.000 0.867 475 A CB -0.849 18.140 19.000 -0.017 0.000 0.888 475 A HN 0.840 nan 8.150 nan 0.000 0.487 476 T N -0.014 114.582 114.554 0.069 0.000 2.720 476 T HA -0.185 4.166 4.350 0.002 0.000 0.268 476 T C 1.912 176.648 174.700 0.061 0.000 1.037 476 T CA 1.943 64.087 62.100 0.074 0.000 1.144 476 T CB -0.025 68.903 68.868 0.100 0.000 0.864 476 T HN 0.525 nan 8.240 nan 0.000 0.444 477 K N 1.063 121.499 120.400 0.061 0.000 2.079 477 K HA 0.021 4.343 4.320 0.002 0.000 0.214 477 K C 2.644 179.263 176.600 0.033 0.000 1.024 477 K CA 1.681 57.999 56.287 0.050 0.000 0.948 477 K CB -1.101 31.434 32.500 0.058 0.000 0.830 477 K HN 0.337 nan 8.250 nan 0.000 0.452 478 T N -1.898 112.675 114.554 0.032 0.000 2.778 478 T HA 0.090 4.441 4.350 0.002 0.000 0.269 478 T C 1.000 175.694 174.700 -0.010 0.000 1.050 478 T CA 0.934 63.044 62.100 0.016 0.000 1.137 478 T CB -0.918 67.964 68.868 0.025 0.000 0.860 478 T HN 0.570 nan 8.240 nan 0.000 0.468 479 G N 0.514 109.299 108.800 -0.025 0.000 2.619 479 G HA2 -0.065 3.896 3.960 0.002 0.000 0.686 479 G HA3 -0.065 3.896 3.960 0.002 0.000 0.686 479 G C 0.151 174.955 174.900 -0.160 0.000 1.256 479 G CA -0.159 44.899 45.100 -0.070 0.000 0.826 479 G HN 0.116 nan 8.290 nan 0.000 0.619 480 K N 0.500 120.742 120.400 -0.264 0.000 2.002 480 K HA -0.123 4.198 4.320 0.002 0.000 0.209 480 K C 2.570 178.657 176.600 -0.854 0.000 1.048 480 K CA 2.297 58.231 56.287 -0.589 0.000 0.930 480 K CB -0.306 31.807 32.500 -0.644 0.000 0.714 480 K HN 0.848 nan 8.250 nan 0.000 0.438 481 E N 0.622 120.506 120.200 -0.527 0.000 2.153 481 E HA -0.122 4.229 4.350 0.002 0.000 0.194 481 E C 1.934 178.419 176.600 -0.193 0.000 0.988 481 E CA 1.369 57.563 56.400 -0.344 0.000 0.811 481 E CB -0.207 29.502 29.700 0.015 0.000 0.746 481 E HN -0.008 nan 8.360 nan 0.000 0.466 482 S N 0.673 116.304 115.700 -0.114 0.000 2.356 482 S HA -0.164 4.308 4.470 0.002 0.000 0.223 482 S C 2.166 176.738 174.600 -0.048 0.000 1.032 482 S CA 1.265 59.446 58.200 -0.032 0.000 1.005 482 S CB -0.479 62.712 63.200 -0.014 0.000 0.867 482 S HN 0.478 nan 8.310 nan 0.000 0.449 483 C N 0.948 120.191 119.300 -0.096 0.000 2.425 483 C HA 0.003 4.464 4.460 0.002 0.000 0.277 483 C C 2.255 177.222 174.990 -0.039 0.000 1.280 483 C CA 0.277 59.254 59.018 -0.068 0.000 1.744 483 C CB -1.671 26.040 27.740 -0.049 0.000 1.989 483 C HN 0.581 nan 8.230 nan 0.000 0.491 484 F N 0.872 120.673 119.950 -0.248 0.000 2.134 484 F HA -0.199 4.330 4.527 0.002 0.000 0.299 484 F C 2.727 178.304 175.800 -0.372 0.000 1.097 484 F CA 1.547 59.340 58.000 -0.345 0.000 1.264 484 F CB -0.373 38.342 39.000 -0.475 0.000 1.001 484 F HN 0.387 nan 8.300 nan 0.000 0.479 485 E N 1.010 121.141 120.200 -0.114 0.000 2.107 485 E HA -0.229 4.122 4.350 0.002 0.000 0.191 485 E C 2.309 178.900 176.600 -0.015 0.000 0.982 485 E CA 0.607 57.005 56.400 -0.003 0.000 0.809 485 E CB -0.126 29.693 29.700 0.197 0.000 0.756 485 E HN 0.259 nan 8.360 nan 0.000 0.459 486 R N 0.536 121.024 120.500 -0.021 0.000 2.120 486 R HA -0.119 4.222 4.340 0.002 0.000 0.234 486 R C 2.203 178.479 176.300 -0.039 0.000 1.123 486 R CA 1.376 57.466 56.100 -0.018 0.000 0.975 486 R CB -0.206 30.095 30.300 0.002 0.000 0.866 486 R HN 0.264 nan 8.270 nan 0.000 0.446 487 I N 0.230 120.747 120.570 -0.088 0.000 2.439 487 I HA -0.223 3.948 4.170 0.002 0.000 0.251 487 I C 2.241 178.450 176.117 0.153 0.000 1.139 487 I CA 1.005 62.316 61.300 0.018 0.000 1.438 487 I CB -0.024 37.956 38.000 -0.034 0.000 1.085 487 I HN 0.270 nan 8.210 nan 0.000 0.427 488 M N -0.414 119.138 119.600 -0.080 0.000 2.200 488 M HA -0.165 4.316 4.480 0.002 0.000 0.265 488 M C 2.266 178.596 176.300 0.049 0.000 1.066 488 M CA 1.283 56.486 55.300 -0.162 0.000 1.127 488 M CB -0.259 32.114 32.600 -0.379 0.000 1.379 488 M HN 0.156 nan 8.290 nan 0.000 0.420 489 Q N 0.116 119.925 119.800 0.015 0.000 2.124 489 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 489 Q C 2.004 178.004 176.000 0.001 0.000 0.977 489 Q CA 1.380 57.193 55.803 0.017 0.000 0.850 489 Q CB -0.595 28.144 28.738 0.002 0.000 0.901 489 Q HN 0.469 nan 8.270 nan 0.000 0.429 490 R N -0.415 120.062 120.500 -0.037 0.000 2.073 490 R HA -0.023 4.318 4.340 0.002 0.000 0.229 490 R C 1.801 177.933 176.300 -0.280 0.000 1.120 490 R CA 0.945 56.919 56.100 -0.210 0.000 0.967 490 R CB -0.065 30.012 30.300 -0.371 0.000 0.862 490 R HN 0.247 nan 8.270 nan 0.000 0.436 491 F N -0.274 119.769 119.950 0.155 0.000 2.698 491 F HA 0.255 4.783 4.527 0.002 0.000 0.295 491 F C 1.223 177.127 175.800 0.173 0.000 1.124 491 F CA 0.607 58.715 58.000 0.180 0.000 1.426 491 F CB 0.397 39.542 39.000 0.242 0.000 1.120 491 F HN 0.260 nan 8.300 nan 0.000 0.583 492 G N 0.915 109.904 108.800 0.314 0.000 2.662 492 G HA2 -0.223 3.738 3.960 0.002 0.000 0.686 492 G HA3 -0.223 3.738 3.960 0.002 0.000 0.686 492 G C 0.445 175.509 174.900 0.274 0.000 1.271 492 G CA -0.380 44.854 45.100 0.223 0.000 0.816 492 G HN 0.388 nan 8.290 nan 0.000 0.608 493 R N -0.102 120.503 120.500 0.175 0.000 2.193 493 R HA 0.221 4.562 4.340 0.002 0.000 0.213 493 R C 1.869 178.254 176.300 0.142 0.000 1.055 493 R CA 1.291 57.492 56.100 0.167 0.000 0.995 493 R CB 0.007 30.367 30.300 0.099 0.000 0.893 493 R HN 0.386 nan 8.270 nan 0.000 0.459 494 K N 0.886 121.348 120.400 0.103 0.000 2.525 494 K HA 0.167 4.489 4.320 0.002 0.000 0.192 494 K C 0.049 176.654 176.600 0.009 0.000 1.029 494 K CA 0.315 56.635 56.287 0.055 0.000 1.029 494 K CB 0.413 32.940 32.500 0.045 0.000 0.814 494 K HN 0.274 nan 8.250 nan 0.000 0.503 495 A N 1.085 123.896 122.820 -0.015 0.000 2.295 495 A HA 0.372 4.693 4.320 0.002 0.000 0.318 495 A C -0.175 177.191 177.584 -0.364 0.000 1.134 495 A CA -0.691 51.203 52.037 -0.239 0.000 0.827 495 A CB 0.905 19.660 19.000 -0.408 0.000 1.136 495 A HN 0.047 nan 8.150 nan 0.000 0.493 496 V N 0.196 119.861 119.914 -0.415 0.000 2.348 496 V HA 0.560 4.681 4.120 0.002 0.000 0.270 496 V C -1.040 174.724 176.094 -0.550 0.000 1.037 496 V CA -0.641 61.459 62.300 -0.332 0.000 0.872 496 V CB -0.636 31.055 31.823 -0.220 0.000 1.002 496 V HN 0.584 nan 8.190 nan 0.000 0.464 497 Y N 3.358 123.534 120.300 -0.206 0.000 2.304 497 Y HA 0.674 5.225 4.550 0.002 0.000 0.328 497 Y C 0.404 176.129 175.900 -0.291 0.000 1.123 497 Y CA -0.626 57.310 58.100 -0.274 0.000 1.218 497 Y CB 1.857 40.191 38.460 -0.210 0.000 1.207 497 Y HN 0.558 nan 8.280 nan 0.000 0.495 498 V N 4.110 123.858 119.914 -0.276 0.000 2.443 498 V HA 0.311 4.432 4.120 0.002 0.000 0.293 498 V C -0.652 175.343 176.094 -0.164 0.000 1.021 498 V CA -1.006 61.158 62.300 -0.226 0.000 0.848 498 V CB 1.393 32.989 31.823 -0.379 0.000 0.998 498 V HN 0.503 nan 8.190 nan 0.000 0.424 499 V N 6.488 126.373 119.914 -0.049 0.000 2.406 499 V HA 0.451 4.572 4.120 0.002 0.000 0.272 499 V C 0.018 176.121 176.094 0.015 0.000 1.043 499 V CA -0.131 62.178 62.300 0.014 0.000 0.915 499 V CB 1.204 33.127 31.823 0.166 0.000 0.988 499 V HN 0.678 nan 8.190 nan 0.000 0.466 500 I N 4.536 125.049 120.570 -0.095 0.000 2.378 500 I HA 0.858 5.029 4.170 0.002 0.000 0.291 500 I C 0.592 176.746 176.117 0.062 0.000 0.992 500 I CA -0.099 61.063 61.300 -0.229 0.000 1.154 500 I CB 1.756 39.351 38.000 -0.675 0.000 1.315 500 I HN 0.777 nan 8.210 nan 0.000 0.448 501 G N 4.246 113.094 108.800 0.079 0.000 2.451 501 G HA2 0.178 4.140 3.960 0.002 0.000 0.292 501 G HA3 0.178 4.140 3.960 0.002 0.000 0.292 501 G C -0.639 174.468 174.900 0.345 0.000 1.427 501 G CA -0.355 44.939 45.100 0.324 0.000 0.792 501 G HN 0.603 nan 8.290 nan 0.000 0.498 502 D N -0.893 119.714 120.400 0.345 0.000 2.423 502 D HA 0.201 4.842 4.640 0.002 0.000 0.208 502 D C 1.113 177.583 176.300 0.284 0.000 1.068 502 D CA 0.691 54.874 54.000 0.305 0.000 0.860 502 D CB 0.681 41.635 40.800 0.255 0.000 0.992 502 D HN 0.700 nan 8.370 nan 0.000 0.504 503 G N 0.998 109.962 108.800 0.275 0.000 2.511 503 G HA2 0.390 4.351 3.960 0.002 0.000 0.316 503 G HA3 0.390 4.351 3.960 0.002 0.000 0.316 503 G C 1.213 176.197 174.900 0.139 0.000 1.210 503 G CA -0.018 45.195 45.100 0.188 0.000 0.969 503 G HN 0.071 nan 8.290 nan 0.000 0.492 504 V N -2.091 117.865 119.914 0.070 0.000 2.591 504 V HA 0.005 4.127 4.120 0.002 0.000 0.249 504 V C 2.003 178.075 176.094 -0.036 0.000 1.053 504 V CA 2.250 64.552 62.300 0.002 0.000 1.068 504 V CB -0.640 31.189 31.823 0.009 0.000 0.689 504 V HN 0.799 nan 8.190 nan 0.000 0.462 505 E N 1.009 121.208 120.200 -0.002 0.000 2.058 505 E HA -0.254 4.097 4.350 0.002 0.000 0.194 505 E C 2.376 178.950 176.600 -0.042 0.000 0.997 505 E CA 1.918 58.302 56.400 -0.027 0.000 0.801 505 E CB -0.092 29.598 29.700 -0.017 0.000 0.746 505 E HN 0.923 nan 8.360 nan 0.000 0.450 506 E N 0.507 120.727 120.200 0.033 0.000 2.072 506 E HA -0.238 4.113 4.350 0.002 0.000 0.190 506 E C 1.952 178.511 176.600 -0.068 0.000 0.982 506 E CA 1.128 57.636 56.400 0.179 0.000 0.803 506 E CB -0.415 29.537 29.700 0.419 0.000 0.755 506 E HN 0.349 nan 8.360 nan 0.000 0.453 507 E N 0.952 120.840 120.200 -0.521 0.000 2.077 507 E HA -0.271 4.080 4.350 0.002 0.000 0.193 507 E C 2.286 178.615 176.600 -0.451 0.000 0.989 507 E CA 1.469 57.167 56.400 -1.170 0.000 0.800 507 E CB 0.018 29.070 29.700 -1.080 0.000 0.746 507 E HN 0.141 nan 8.360 nan 0.000 0.452 508 Q N -0.041 119.630 119.800 -0.214 0.000 2.119 508 Q HA -0.045 4.296 4.340 0.002 0.000 0.201 508 Q C 1.977 177.976 176.000 -0.002 0.000 0.972 508 Q CA 1.976 57.727 55.803 -0.088 0.000 0.847 508 Q CB -0.637 28.067 28.738 -0.055 0.000 0.903 508 Q HN 0.352 nan 8.270 nan 0.000 0.433 509 G N -0.550 108.273 108.800 0.039 0.000 2.448 509 G HA2 -0.080 3.881 3.960 0.002 0.000 0.218 509 G HA3 -0.080 3.881 3.960 0.002 0.000 0.218 509 G C 1.380 176.467 174.900 0.312 0.000 1.135 509 G CA 0.647 45.843 45.100 0.160 0.000 0.784 509 G HN 0.478 nan 8.290 nan 0.000 0.543 510 A N 0.877 123.823 122.820 0.210 0.000 1.929 510 A HA 0.106 4.427 4.320 0.002 0.000 0.216 510 A C 2.287 179.933 177.584 0.102 0.000 1.176 510 A CA 1.631 53.741 52.037 0.121 0.000 0.628 510 A CB -0.211 18.823 19.000 0.058 0.000 0.816 510 A HN 0.342 nan 8.150 nan 0.000 0.444 511 K N 0.006 120.437 120.400 0.052 0.000 2.025 511 K HA -0.098 4.223 4.320 0.002 0.000 0.207 511 K C 1.998 178.639 176.600 0.067 0.000 1.049 511 K CA 1.555 57.867 56.287 0.042 0.000 0.933 511 K CB -0.200 32.300 32.500 -0.001 0.000 0.714 511 K HN 0.356 nan 8.250 nan 0.000 0.438 512 K N 0.166 120.624 120.400 0.096 0.000 2.152 512 K HA -0.155 4.166 4.320 0.002 0.000 0.206 512 K C 1.461 178.058 176.600 -0.005 0.000 1.048 512 K CA 1.371 57.690 56.287 0.054 0.000 0.933 512 K CB -0.127 32.417 32.500 0.072 0.000 0.721 512 K HN 0.256 nan 8.250 nan 0.000 0.447 513 H N 0.112 119.197 119.070 0.025 0.000 2.529 513 H HA 0.189 4.746 4.556 0.002 0.000 0.277 513 H C -0.465 174.860 175.328 -0.004 0.000 1.004 513 H CA -0.224 55.828 56.048 0.007 0.000 1.167 513 H CB 0.107 29.873 29.762 0.007 0.000 1.445 513 H HN 0.129 nan 8.280 nan 0.000 0.554 514 N N 1.055 119.813 118.700 0.096 0.000 2.696 514 N HA -0.184 4.557 4.740 0.002 0.000 0.256 514 N C -0.914 174.637 175.510 0.069 0.000 1.031 514 N CA 0.763 53.851 53.050 0.063 0.000 0.730 514 N CB -1.217 37.292 38.487 0.036 0.000 0.894 514 N HN 0.462 nan 8.380 nan 0.000 0.544 515 M N 0.517 120.161 119.600 0.074 0.000 2.311 515 M HA 0.392 4.874 4.480 0.002 0.000 0.325 515 M C -2.151 174.197 176.300 0.080 0.000 1.061 515 M CA -1.763 53.575 55.300 0.063 0.000 0.957 515 M CB 1.984 34.587 32.600 0.006 0.000 1.646 515 M HN -0.173 nan 8.290 nan 0.000 0.434 516 P HA -0.017 nan 4.420 nan 0.000 0.264 516 P C -1.319 176.079 177.300 0.164 0.000 1.183 516 P CA 0.306 63.459 63.100 0.089 0.000 0.763 516 P CB 0.312 32.039 31.700 0.044 0.000 0.807 517 F N 3.921 123.883 119.950 0.020 0.000 2.458 517 F HA 0.492 5.020 4.527 0.002 0.000 0.336 517 F C -1.033 174.821 175.800 0.089 0.000 1.114 517 F CA -0.887 57.144 58.000 0.051 0.000 0.987 517 F CB 1.095 40.123 39.000 0.048 0.000 1.130 517 F HN 0.313 nan 8.300 nan 0.000 0.458 518 W N 9.312 130.155 121.300 -0.762 0.000 2.336 518 W HA 0.405 5.066 4.660 0.002 0.000 0.315 518 W C -0.795 175.183 176.519 -0.902 0.000 1.016 518 W CA -0.926 56.057 57.345 -0.604 0.000 1.318 518 W CB 1.009 30.250 29.460 -0.364 0.000 1.247 518 W HN 0.604 nan 8.180 nan 0.000 0.414 519 R N 5.025 125.201 120.500 -0.539 0.000 2.490 519 R HA 0.442 4.783 4.340 0.002 0.000 0.280 519 R C -0.707 175.649 176.300 0.093 0.000 1.077 519 R CA -0.029 55.917 56.100 -0.256 0.000 1.065 519 R CB 0.673 30.993 30.300 0.033 0.000 1.003 519 R HN 0.532 nan 8.270 nan 0.000 0.470 520 I N 3.395 124.063 120.570 0.163 0.000 2.418 520 I HA 0.120 4.291 4.170 0.002 0.000 0.287 520 I C 0.307 176.603 176.117 0.299 0.000 1.008 520 I CA -0.150 61.299 61.300 0.248 0.000 1.104 520 I CB 2.116 40.274 38.000 0.264 0.000 1.264 520 I HN 0.802 nan 8.210 nan 0.000 0.438 521 S N 3.225 119.105 115.700 0.300 0.000 2.911 521 S HA 0.285 4.756 4.470 0.002 0.000 0.261 521 S C -0.089 174.760 174.600 0.415 0.000 1.021 521 S CA -0.395 58.001 58.200 0.327 0.000 1.222 521 S CB -0.098 63.232 63.200 0.217 0.000 1.171 521 S HN 0.744 nan 8.310 nan 0.000 0.669 522 C N -0.627 118.918 119.300 0.409 0.000 3.275 522 C HA 0.645 5.107 4.460 0.002 0.000 0.340 522 C C 0.962 175.923 174.990 -0.049 0.000 1.366 522 C CA -0.842 58.409 59.018 0.388 0.000 1.227 522 C CB -0.188 27.751 27.740 0.332 0.000 1.512 522 C HN 0.291 nan 8.230 nan 0.000 0.461 523 H N 0.687 119.657 119.070 -0.167 0.000 2.422 523 H HA 0.076 4.633 4.556 0.002 0.000 0.298 523 H C 2.210 177.430 175.328 -0.179 0.000 1.098 523 H CA 2.446 58.208 56.048 -0.477 0.000 1.315 523 H CB -0.101 29.372 29.762 -0.481 0.000 1.382 523 H HN 0.852 nan 8.280 nan 0.000 0.523 524 A N 0.739 123.619 122.820 0.099 0.000 1.972 524 A HA -0.184 4.137 4.320 0.002 0.000 0.219 524 A C 1.714 179.369 177.584 0.117 0.000 1.169 524 A CA 1.842 53.947 52.037 0.113 0.000 0.635 524 A CB -0.184 18.889 19.000 0.121 0.000 0.810 524 A HN 0.317 nan 8.150 nan 0.000 0.446 525 D N 0.088 120.556 120.400 0.114 0.000 2.144 525 D HA -0.083 4.558 4.640 0.002 0.000 0.200 525 D C 1.930 178.323 176.300 0.154 0.000 0.978 525 D CA 0.910 55.031 54.000 0.203 0.000 0.833 525 D CB -0.293 40.638 40.800 0.219 0.000 0.961 525 D HN 0.471 nan 8.370 nan 0.000 0.470 526 L N 0.848 122.067 121.223 -0.008 0.000 2.056 526 L HA -0.128 4.213 4.340 0.002 0.000 0.207 526 L C 2.309 179.168 176.870 -0.019 0.000 1.078 526 L CA 1.066 55.863 54.840 -0.071 0.000 0.749 526 L CB -0.385 41.558 42.059 -0.193 0.000 0.901 526 L HN 0.003 nan 8.230 nan 0.000 0.433 527 E N 0.457 120.687 120.200 0.050 0.000 2.077 527 E HA -0.230 4.121 4.350 0.002 0.000 0.193 527 E C 2.318 178.975 176.600 0.094 0.000 0.989 527 E CA 1.224 57.659 56.400 0.059 0.000 0.800 527 E CB -0.226 29.527 29.700 0.088 0.000 0.746 527 E HN 0.511 nan 8.360 nan 0.000 0.452 528 A N 1.433 124.355 122.820 0.171 0.000 1.902 528 A HA -0.162 4.160 4.320 0.002 0.000 0.217 528 A C 2.196 179.935 177.584 0.259 0.000 1.181 528 A CA 1.063 53.276 52.037 0.293 0.000 0.623 528 A CB -0.516 18.720 19.000 0.394 0.000 0.818 528 A HN 0.217 nan 8.150 nan 0.000 0.443 529 L N -0.012 121.207 121.223 -0.006 0.000 2.017 529 L HA -0.116 4.225 4.340 0.002 0.000 0.208 529 L C 2.432 179.105 176.870 -0.329 0.000 1.073 529 L CA 2.376 56.839 54.840 -0.629 0.000 0.745 529 L CB -0.700 40.759 42.059 -1.000 0.000 0.894 529 L HN 0.458 nan 8.230 nan 0.000 0.432 530 R N -1.318 119.078 120.500 -0.173 0.000 2.091 530 R HA -0.253 4.088 4.340 0.002 0.000 0.238 530 R C 2.437 178.724 176.300 -0.021 0.000 1.136 530 R CA 1.986 58.014 56.100 -0.119 0.000 0.959 530 R CB -0.642 29.603 30.300 -0.092 0.000 0.856 530 R HN 0.686 nan 8.270 nan 0.000 0.437 531 H N -0.731 118.297 119.070 -0.070 0.000 2.353 531 H HA -0.079 4.478 4.556 0.002 0.000 0.300 531 H C 1.822 177.137 175.328 -0.021 0.000 1.090 531 H CA 1.160 57.191 56.048 -0.029 0.000 1.327 531 H CB 0.130 29.904 29.762 0.020 0.000 1.383 531 H HN 0.395 nan 8.280 nan 0.000 0.508 532 A N 0.829 123.664 122.820 0.025 0.000 1.930 532 A HA -0.096 4.225 4.320 0.002 0.000 0.217 532 A C 2.447 179.997 177.584 -0.056 0.000 1.175 532 A CA 0.905 52.928 52.037 -0.022 0.000 0.627 532 A CB -0.668 18.389 19.000 0.095 0.000 0.815 532 A HN 0.428 nan 8.150 nan 0.000 0.443 533 L N -0.107 121.052 121.223 -0.106 0.000 2.191 533 L HA -0.202 4.139 4.340 0.002 0.000 0.212 533 L C 2.489 179.266 176.870 -0.155 0.000 1.103 533 L CA 1.733 56.482 54.840 -0.153 0.000 0.769 533 L CB -0.425 41.495 42.059 -0.231 0.000 0.908 533 L HN 0.732 nan 8.230 nan 0.000 0.438 534 E N -0.404 119.735 120.200 -0.103 0.000 2.474 534 E HA -0.036 4.315 4.350 0.002 0.000 0.194 534 E C 1.857 178.377 176.600 -0.133 0.000 1.041 534 E CA 0.191 56.519 56.400 -0.120 0.000 0.874 534 E CB 0.078 29.759 29.700 -0.031 0.000 0.914 534 E HN 0.495 nan 8.360 nan 0.000 0.498 535 L N 0.597 121.767 121.223 -0.088 0.000 2.477 535 L HA 0.218 4.559 4.340 0.002 0.000 0.220 535 L C 1.204 178.051 176.870 -0.039 0.000 1.106 535 L CA 0.152 54.983 54.840 -0.016 0.000 0.851 535 L CB 0.105 42.156 42.059 -0.012 0.000 0.994 535 L HN 0.167 nan 8.230 nan 0.000 0.462 536 E N 0.121 120.208 120.200 -0.188 0.000 2.191 536 E HA 0.280 4.631 4.350 0.002 0.000 0.278 536 E C -1.585 174.792 176.600 -0.372 0.000 0.972 536 E CA -0.629 55.691 56.400 -0.133 0.000 0.804 536 E CB 1.050 30.715 29.700 -0.058 0.000 1.110 536 E HN -0.017 nan 8.360 nan 0.000 0.394 537 Y N 3.753 124.035 120.300 -0.031 0.000 2.326 537 Y HA 0.347 4.898 4.550 0.002 0.000 0.329 537 Y C -0.113 175.739 175.900 -0.079 0.000 0.973 537 Y CA -0.651 57.417 58.100 -0.052 0.000 1.162 537 Y CB 1.021 39.451 38.460 -0.050 0.000 1.147 537 Y HN 0.362 nan 8.280 nan 0.000 0.456 538 L N 0.000 121.216 121.223 -0.012 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 538 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502