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 3hb1_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 0.000 174.721 174.600 0.201 0.000 1.055 265 S CA 0.000 58.276 58.200 0.127 0.000 1.107 265 S CB 0.000 63.286 63.200 0.144 0.000 0.593 266 H N 2.432 121.513 119.070 0.017 0.000 3.064 266 H HA 0.115 4.673 4.556 0.002 0.000 0.329 266 H C 0.645 175.978 175.328 0.008 0.000 1.020 266 H CA 0.754 56.812 56.048 0.016 0.000 1.402 266 H CB 0.370 30.145 29.762 0.020 0.000 1.379 266 H HN 0.400 nan 8.280 nan 0.000 0.594 267 M N 3.078 122.729 119.600 0.085 0.000 2.243 267 M HA 0.083 4.565 4.480 0.002 0.000 0.341 267 M C -0.738 175.574 176.300 0.021 0.000 1.130 267 M CA 0.431 55.749 55.300 0.030 0.000 1.162 267 M CB 0.446 33.043 32.600 -0.005 0.000 1.497 267 M HN 0.654 nan 8.290 nan 0.000 0.456 268 E N 3.820 124.005 120.200 -0.025 0.000 2.256 268 E HA 0.424 4.775 4.350 0.002 0.000 0.268 268 E C -1.421 175.068 176.600 -0.184 0.000 0.877 268 E CA -0.762 55.602 56.400 -0.060 0.000 0.757 268 E CB 2.267 31.951 29.700 -0.028 0.000 1.183 268 E HN 0.655 nan 8.360 nan 0.000 0.418 269 R N 1.208 121.580 120.500 -0.213 0.000 2.474 269 R HA 0.560 4.901 4.340 0.002 0.000 0.295 269 R C -0.859 175.118 176.300 -0.538 0.000 0.980 269 R CA -0.782 55.055 56.100 -0.438 0.000 0.934 269 R CB 1.710 31.737 30.300 -0.456 0.000 1.101 269 R HN 0.192 nan 8.270 nan 0.000 0.469 270 V N 4.295 123.726 119.914 -0.804 0.000 2.407 270 V HA 0.340 4.462 4.120 0.002 0.000 0.291 270 V C -0.973 174.734 176.094 -0.645 0.000 1.018 270 V CA -0.688 61.194 62.300 -0.696 0.000 0.842 270 V CB 1.107 32.364 31.823 -0.944 0.000 0.996 270 V HN 0.556 nan 8.190 nan 0.000 0.426 271 F N 4.019 123.848 119.950 -0.201 0.000 2.371 271 F HA 0.466 4.995 4.527 0.002 0.000 0.363 271 F C 0.317 176.070 175.800 -0.079 0.000 1.122 271 F CA -0.699 57.180 58.000 -0.202 0.000 1.129 271 F CB 1.452 40.342 39.000 -0.184 0.000 1.173 271 F HN 0.194 nan 8.300 nan 0.000 0.489 272 V N 3.758 123.639 119.914 -0.056 0.000 2.320 272 V HA 0.168 4.290 4.120 0.002 0.000 0.265 272 V C -0.545 175.597 176.094 0.080 0.000 1.048 272 V CA -0.995 61.330 62.300 0.041 0.000 0.865 272 V CB -0.389 31.318 31.823 -0.193 0.000 1.043 272 V HN 0.612 nan 8.190 nan 0.000 0.474 273 W N 2.428 123.850 121.300 0.203 0.000 2.359 273 W HA 0.552 5.213 4.660 0.002 0.000 0.344 273 W C 0.294 176.930 176.519 0.196 0.000 1.170 273 W CA -0.347 57.122 57.345 0.207 0.000 1.296 273 W CB 0.741 30.369 29.460 0.280 0.000 1.197 273 W HN 0.535 nan 8.180 nan 0.000 0.618 274 D N 0.446 121.139 120.400 0.489 0.000 2.326 274 D HA 0.287 4.929 4.640 0.002 0.000 0.251 274 D C -0.000 176.476 176.300 0.293 0.000 1.023 274 D CA -0.440 53.768 54.000 0.347 0.000 0.966 274 D CB 1.705 42.701 40.800 0.326 0.000 1.156 274 D HN 0.219 nan 8.370 nan 0.000 0.494 275 L N 0.684 122.004 121.223 0.162 0.000 2.546 275 L HA 0.342 4.683 4.340 0.002 0.000 0.182 275 L C -0.215 176.669 176.870 0.022 0.000 1.167 275 L CA 0.672 55.546 54.840 0.056 0.000 0.845 275 L CB -0.345 41.686 42.059 -0.047 0.000 1.134 275 L HN 0.454 nan 8.230 nan 0.000 0.500 276 D N 1.675 122.073 120.400 -0.003 0.000 2.450 276 D HA 0.034 4.675 4.640 0.002 0.000 0.247 276 D C 0.089 176.400 176.300 0.019 0.000 1.162 276 D CA 0.385 54.351 54.000 -0.055 0.000 0.879 276 D CB 0.986 41.748 40.800 -0.063 0.000 1.163 276 D HN 0.216 nan 8.370 nan 0.000 0.472 277 E N 0.256 120.414 120.200 -0.070 0.000 3.370 277 E HA -0.201 4.151 4.350 0.002 0.000 0.291 277 E C 0.537 177.214 176.600 0.128 0.000 0.916 277 E CA 1.414 57.762 56.400 -0.087 0.000 0.981 277 E CB -1.421 28.278 29.700 -0.002 0.000 1.498 277 E HN 0.524 nan 8.360 nan 0.000 0.452 278 T N -1.870 112.829 114.554 0.243 0.000 3.238 278 T HA 0.371 4.722 4.350 0.002 0.000 0.242 278 T C 1.719 176.751 174.700 0.554 0.000 0.980 278 T CA 0.563 62.929 62.100 0.443 0.000 1.235 278 T CB 0.125 69.233 68.868 0.401 0.000 1.069 278 T HN 0.078 nan 8.240 nan 0.000 0.407 279 I N 1.316 122.092 120.570 0.343 0.000 2.731 279 I HA 0.313 4.484 4.170 0.002 0.000 0.260 279 I C 0.665 176.912 176.117 0.216 0.000 1.138 279 I CA 0.466 61.901 61.300 0.224 0.000 1.461 279 I CB 0.342 38.343 38.000 0.003 0.000 1.128 279 I HN 0.291 nan 8.210 nan 0.000 0.438 280 I N -2.053 118.510 120.570 -0.012 0.000 2.957 280 I HA 0.471 4.642 4.170 0.002 0.000 0.310 280 I C -0.980 174.921 176.117 -0.360 0.000 1.063 280 I CA -0.883 60.268 61.300 -0.248 0.000 1.033 280 I CB 2.513 40.017 38.000 -0.827 0.000 1.230 280 I HN -0.289 nan 8.210 nan 0.000 0.447 281 I N 3.575 123.923 120.570 -0.370 0.000 2.355 281 I HA 0.366 4.538 4.170 0.002 0.000 0.288 281 I C -0.637 175.429 176.117 -0.085 0.000 0.999 281 I CA -0.003 61.057 61.300 -0.399 0.000 1.163 281 I CB 1.188 38.775 38.000 -0.688 0.000 1.316 281 I HN 0.867 nan 8.210 nan 0.000 0.454 282 F N 5.728 125.533 119.950 -0.241 0.000 1.793 282 F HA 0.169 4.697 4.527 0.002 0.000 0.236 282 F C 1.930 177.728 175.800 -0.003 0.000 1.208 282 F CA 0.693 58.629 58.000 -0.108 0.000 1.311 282 F CB 0.043 38.928 39.000 -0.191 0.000 1.820 282 F HN 0.510 nan 8.300 nan 0.000 0.373 283 H N 0.239 119.104 119.070 -0.342 0.000 2.319 283 H HA -0.111 4.446 4.556 0.002 0.000 0.299 283 H C 2.117 177.311 175.328 -0.224 0.000 1.092 283 H CA 1.640 57.458 56.048 -0.383 0.000 1.302 283 H CB -0.102 29.578 29.762 -0.138 0.000 1.373 283 H HN 0.338 nan 8.280 nan 0.000 0.497 284 S N 0.682 116.386 115.700 0.007 0.000 2.584 284 S HA -0.064 4.408 4.470 0.002 0.000 0.240 284 S C 1.824 176.448 174.600 0.039 0.000 0.975 284 S CA 0.557 58.781 58.200 0.040 0.000 0.949 284 S CB -0.338 62.918 63.200 0.093 0.000 0.761 284 S HN 0.329 nan 8.310 nan 0.000 0.536 285 L N -0.072 121.124 121.223 -0.045 0.000 2.209 285 L HA 0.195 4.536 4.340 0.002 0.000 0.207 285 L C 2.205 179.061 176.870 -0.023 0.000 1.094 285 L CA 0.624 55.452 54.840 -0.021 0.000 0.790 285 L CB -0.356 41.678 42.059 -0.043 0.000 0.932 285 L HN 0.334 nan 8.230 nan 0.000 0.447 286 L N -0.689 120.484 121.223 -0.084 0.000 2.270 286 L HA -0.060 4.281 4.340 0.002 0.000 0.210 286 L C 2.576 179.426 176.870 -0.035 0.000 1.104 286 L CA 1.328 56.125 54.840 -0.072 0.000 0.804 286 L CB -0.706 41.271 42.059 -0.137 0.000 0.937 286 L HN 0.340 nan 8.230 nan 0.000 0.450 287 T N -3.929 110.612 114.554 -0.022 0.000 3.067 287 T HA 0.190 4.541 4.350 0.002 0.000 0.257 287 T C 1.583 176.294 174.700 0.018 0.000 1.105 287 T CA 0.585 62.682 62.100 -0.005 0.000 1.104 287 T CB 0.426 69.294 68.868 -0.001 0.000 0.925 287 T HN 0.432 nan 8.240 nan 0.000 0.498 288 G N 0.442 109.266 108.800 0.041 0.000 2.176 288 G HA2 -0.322 3.639 3.960 0.002 0.000 0.253 288 G HA3 -0.322 3.639 3.960 0.002 0.000 0.253 288 G C 0.935 175.876 174.900 0.069 0.000 0.979 288 G CA 0.637 45.772 45.100 0.058 0.000 0.641 288 G HN 0.511 nan 8.290 nan 0.000 0.530 289 T N -0.108 114.489 114.554 0.073 0.000 2.746 289 T HA -0.005 4.346 4.350 0.002 0.000 0.267 289 T C 1.857 176.612 174.700 0.091 0.000 1.039 289 T CA 1.697 63.833 62.100 0.061 0.000 1.142 289 T CB -0.202 68.703 68.868 0.062 0.000 0.866 289 T HN 0.427 nan 8.240 nan 0.000 0.444 290 F N 1.883 121.862 119.950 0.049 0.000 2.060 290 F HA 0.072 4.601 4.527 0.002 0.000 0.295 290 F C 2.548 178.454 175.800 0.176 0.000 1.120 290 F CA 1.124 59.212 58.000 0.147 0.000 1.205 290 F CB -0.707 38.353 39.000 0.100 0.000 0.986 290 F HN 0.125 nan 8.300 nan 0.000 0.470 291 A N -0.880 122.152 122.820 0.352 0.000 1.958 291 A HA -0.289 4.032 4.320 0.002 0.000 0.221 291 A C 2.325 179.960 177.584 0.085 0.000 1.178 291 A CA 2.312 54.488 52.037 0.231 0.000 0.642 291 A CB -1.487 17.618 19.000 0.175 0.000 0.816 291 A HN 0.494 nan 8.150 nan 0.000 0.453 292 S N -0.895 114.826 115.700 0.035 0.000 2.355 292 S HA -0.178 4.293 4.470 0.002 0.000 0.222 292 S C 2.225 176.755 174.600 -0.116 0.000 1.031 292 S CA 1.403 59.588 58.200 -0.026 0.000 0.993 292 S CB -0.363 62.824 63.200 -0.023 0.000 0.859 292 S HN 0.642 nan 8.310 nan 0.000 0.453 293 R N -1.057 119.306 120.500 -0.227 0.000 2.115 293 R HA -0.045 4.296 4.340 0.002 0.000 0.230 293 R C 0.629 176.525 176.300 -0.674 0.000 1.111 293 R CA 1.479 57.289 56.100 -0.483 0.000 0.976 293 R CB -0.183 29.705 30.300 -0.688 0.000 0.870 293 R HN 0.579 nan 8.270 nan 0.000 0.445 294 Y N -0.676 119.469 120.300 -0.259 0.000 2.681 294 Y HA 0.332 4.883 4.550 0.002 0.000 0.267 294 Y C 0.706 176.557 175.900 -0.081 0.000 1.166 294 Y CA -0.028 57.948 58.100 -0.207 0.000 1.209 294 Y CB 1.197 39.435 38.460 -0.370 0.000 1.161 294 Y HN 0.236 nan 8.280 nan 0.000 0.534 295 G N 1.462 110.278 108.800 0.027 0.000 2.359 295 G HA2 -0.283 3.678 3.960 0.002 0.000 0.298 295 G HA3 -0.283 3.678 3.960 0.002 0.000 0.298 295 G C -0.259 174.693 174.900 0.085 0.000 1.030 295 G CA 0.031 45.158 45.100 0.046 0.000 1.149 295 G HN 0.155 nan 8.290 nan 0.000 0.512 296 K N -0.406 120.061 120.400 0.112 0.000 2.295 296 K HA 0.562 4.884 4.320 0.002 0.000 0.239 296 K C -0.081 176.581 176.600 0.102 0.000 0.991 296 K CA -1.191 55.176 56.287 0.134 0.000 0.845 296 K CB 1.025 33.658 32.500 0.222 0.000 1.197 296 K HN 0.207 nan 8.250 nan 0.000 0.441 297 D N -0.051 120.403 120.400 0.090 0.000 2.371 297 D HA -0.015 4.627 4.640 0.002 0.000 0.256 297 D C 0.834 177.179 176.300 0.074 0.000 1.193 297 D CA 0.321 54.363 54.000 0.068 0.000 0.881 297 D CB 0.912 41.745 40.800 0.056 0.000 1.143 297 D HN 0.568 nan 8.370 nan 0.000 0.473 298 T N 0.168 114.759 114.554 0.062 0.000 2.821 298 T HA -0.171 4.180 4.350 0.002 0.000 0.267 298 T C 1.766 176.496 174.700 0.050 0.000 1.046 298 T CA 1.453 63.589 62.100 0.060 0.000 1.139 298 T CB -0.510 68.384 68.868 0.044 0.000 0.871 298 T HN 0.369 nan 8.240 nan 0.000 0.454 299 T N 1.873 116.452 114.554 0.042 0.000 2.746 299 T HA -0.075 4.276 4.350 0.002 0.000 0.267 299 T C 2.193 176.916 174.700 0.039 0.000 1.039 299 T CA 1.873 63.995 62.100 0.036 0.000 1.142 299 T CB -0.859 68.027 68.868 0.030 0.000 0.866 299 T HN 0.523 nan 8.240 nan 0.000 0.444 300 T N 1.325 115.906 114.554 0.045 0.000 2.777 300 T HA -0.083 4.268 4.350 0.002 0.000 0.266 300 T C 2.306 177.036 174.700 0.050 0.000 1.040 300 T CA 1.325 63.452 62.100 0.045 0.000 1.141 300 T CB -0.457 68.440 68.868 0.048 0.000 0.868 300 T HN 0.364 nan 8.240 nan 0.000 0.444 301 S N 0.644 116.381 115.700 0.063 0.000 2.359 301 S HA -0.144 4.328 4.470 0.002 0.000 0.223 301 S C 2.152 176.781 174.600 0.047 0.000 1.039 301 S CA 1.506 59.746 58.200 0.066 0.000 1.042 301 S CB -0.582 62.675 63.200 0.096 0.000 0.915 301 S HN 0.293 nan 8.310 nan 0.000 0.439 302 V N 2.038 121.977 119.914 0.041 0.000 2.427 302 V HA -0.093 4.028 4.120 0.002 0.000 0.248 302 V C 2.701 178.819 176.094 0.039 0.000 1.051 302 V CA 2.044 64.362 62.300 0.030 0.000 1.048 302 V CB -0.767 31.071 31.823 0.025 0.000 0.666 302 V HN 0.448 nan 8.190 nan 0.000 0.456 303 R N -0.320 120.205 120.500 0.042 0.000 2.070 303 R HA -0.161 4.180 4.340 0.002 0.000 0.233 303 R C 2.236 178.570 176.300 0.057 0.000 1.137 303 R CA 1.852 57.979 56.100 0.045 0.000 0.945 303 R CB -0.302 30.021 30.300 0.038 0.000 0.845 303 R HN 0.371 nan 8.270 nan 0.000 0.430 304 I N 0.326 120.929 120.570 0.055 0.000 2.179 304 I HA -0.159 4.012 4.170 0.002 0.000 0.242 304 I C 2.448 178.630 176.117 0.108 0.000 1.088 304 I CA 1.805 63.143 61.300 0.064 0.000 1.357 304 I CB -0.992 37.035 38.000 0.045 0.000 1.051 304 I HN 0.334 nan 8.210 nan 0.000 0.409 305 G N 0.107 108.964 108.800 0.095 0.000 2.440 305 G HA2 -0.206 3.756 3.960 0.002 0.000 0.218 305 G HA3 -0.206 3.756 3.960 0.002 0.000 0.218 305 G C 1.732 176.747 174.900 0.191 0.000 1.154 305 G CA 0.693 45.864 45.100 0.118 0.000 0.767 305 G HN 0.361 nan 8.290 nan 0.000 0.552 306 L N -0.224 121.078 121.223 0.131 0.000 2.217 306 L HA 0.073 4.414 4.340 0.002 0.000 0.211 306 L C 3.035 180.010 176.870 0.174 0.000 1.107 306 L CA 0.482 55.410 54.840 0.147 0.000 0.783 306 L CB -0.248 41.864 42.059 0.088 0.000 0.919 306 L HN 0.252 nan 8.230 nan 0.000 0.442 307 M N -1.580 118.108 119.600 0.147 0.000 2.156 307 M HA -0.188 4.293 4.480 0.002 0.000 0.264 307 M C 2.353 178.743 176.300 0.150 0.000 1.067 307 M CA 1.463 56.837 55.300 0.124 0.000 1.131 307 M CB -0.292 32.360 32.600 0.087 0.000 1.368 307 M HN 0.222 nan 8.290 nan 0.000 0.416 308 M N 0.421 120.138 119.600 0.196 0.000 2.086 308 M HA -0.196 4.285 4.480 0.002 0.000 0.261 308 M C 2.019 178.428 176.300 0.181 0.000 1.067 308 M CA 1.775 57.170 55.300 0.158 0.000 1.116 308 M CB -1.058 31.672 32.600 0.217 0.000 1.348 308 M HN 0.330 nan 8.290 nan 0.000 0.407 309 E N -0.076 120.400 120.200 0.461 0.000 2.070 309 E HA -0.290 4.061 4.350 0.002 0.000 0.197 309 E C 1.775 178.625 176.600 0.417 0.000 1.004 309 E CA 1.923 58.663 56.400 0.566 0.000 0.805 309 E CB -0.012 30.068 29.700 0.633 0.000 0.744 309 E HN 0.421 nan 8.360 nan 0.000 0.451 310 E N 0.528 120.892 120.200 0.274 0.000 2.058 310 E HA -0.198 4.153 4.350 0.002 0.000 0.194 310 E C 2.041 178.728 176.600 0.144 0.000 0.997 310 E CA 1.842 58.365 56.400 0.204 0.000 0.801 310 E CB -0.255 29.524 29.700 0.132 0.000 0.746 310 E HN 0.350 nan 8.360 nan 0.000 0.450 311 M N -0.297 119.350 119.600 0.078 0.000 2.175 311 M HA -0.072 4.410 4.480 0.002 0.000 0.264 311 M C 2.312 178.555 176.300 -0.095 0.000 1.063 311 M CA 1.148 56.442 55.300 -0.011 0.000 1.119 311 M CB -0.299 32.287 32.600 -0.023 0.000 1.377 311 M HN 0.173 nan 8.290 nan 0.000 0.415 312 I N -0.319 120.166 120.570 -0.141 0.000 2.113 312 I HA -0.294 3.877 4.170 0.002 0.000 0.238 312 I C 2.058 177.912 176.117 -0.439 0.000 1.070 312 I CA 1.709 62.786 61.300 -0.372 0.000 1.332 312 I CB -0.354 37.294 38.000 -0.585 0.000 1.044 312 I HN 0.127 nan 8.210 nan 0.000 0.402 313 F N 0.310 120.214 119.950 -0.078 0.000 2.325 313 F HA -0.142 4.386 4.527 0.002 0.000 0.299 313 F C 2.379 178.168 175.800 -0.018 0.000 1.090 313 F CA 0.924 58.889 58.000 -0.058 0.000 1.392 313 F CB -0.639 38.378 39.000 0.029 0.000 1.053 313 F HN 0.166 nan 8.300 nan 0.000 0.521 314 N N 1.142 119.912 118.700 0.117 0.000 2.142 314 N HA -0.163 4.578 4.740 0.002 0.000 0.186 314 N C 2.064 177.577 175.510 0.006 0.000 1.023 314 N CA 0.953 54.041 53.050 0.063 0.000 0.852 314 N CB -0.241 38.270 38.487 0.040 0.000 0.998 314 N HN 0.368 nan 8.380 nan 0.000 0.424 315 L N 0.794 121.988 121.223 -0.050 0.000 2.017 315 L HA -0.125 4.216 4.340 0.002 0.000 0.208 315 L C 2.407 179.240 176.870 -0.062 0.000 1.073 315 L CA 1.513 56.322 54.840 -0.051 0.000 0.745 315 L CB -0.547 41.398 42.059 -0.190 0.000 0.894 315 L HN 0.142 nan 8.230 nan 0.000 0.432 316 A N -0.148 122.588 122.820 -0.141 0.000 1.865 316 A HA -0.272 4.049 4.320 0.002 0.000 0.217 316 A C 1.913 179.520 177.584 0.037 0.000 1.191 316 A CA 2.144 54.090 52.037 -0.153 0.000 0.623 316 A CB -0.745 17.996 19.000 -0.431 0.000 0.826 316 A HN 0.520 nan 8.150 nan 0.000 0.444 317 D N -0.890 119.587 120.400 0.129 0.000 2.097 317 D HA -0.076 4.565 4.640 0.002 0.000 0.197 317 D C 2.073 178.345 176.300 -0.047 0.000 0.984 317 D CA 1.888 55.976 54.000 0.147 0.000 0.826 317 D CB -0.639 40.264 40.800 0.170 0.000 0.973 317 D HN 0.406 nan 8.370 nan 0.000 0.460 318 T N -0.258 114.222 114.554 -0.123 0.000 2.777 318 T HA -0.111 4.240 4.350 0.002 0.000 0.266 318 T C 1.327 175.651 174.700 -0.625 0.000 1.040 318 T CA 1.291 63.184 62.100 -0.345 0.000 1.141 318 T CB -0.085 68.554 68.868 -0.382 0.000 0.868 318 T HN 0.298 nan 8.240 nan 0.000 0.444 319 H N -0.819 118.068 119.070 -0.304 0.000 3.017 319 H HA 0.417 4.974 4.556 0.002 0.000 0.255 319 H C 0.969 175.945 175.328 -0.587 0.000 0.990 319 H CA 0.128 55.919 56.048 -0.428 0.000 1.205 319 H CB 0.366 29.920 29.762 -0.347 0.000 1.460 319 H HN 0.148 nan 8.280 nan 0.000 0.478 320 L N 0.428 121.455 121.223 -0.326 0.000 2.928 320 L HA 0.232 4.573 4.340 0.002 0.000 0.246 320 L C -0.425 176.347 176.870 -0.164 0.000 1.239 320 L CA -0.290 54.384 54.840 -0.276 0.000 1.035 320 L CB -0.462 41.535 42.059 -0.104 0.000 1.360 320 L HN 0.175 nan 8.230 nan 0.000 0.529 321 F N -1.838 118.059 119.950 -0.089 0.000 3.056 321 F HA -0.331 4.198 4.527 0.003 0.000 0.266 321 F C 1.579 177.395 175.800 0.027 0.000 0.957 321 F CA 0.149 58.096 58.000 -0.087 0.000 0.894 321 F CB -2.089 36.776 39.000 -0.225 0.000 0.832 321 F HN 0.187 nan 8.300 nan 0.000 0.745 322 F N 1.556 121.520 119.950 0.023 0.000 2.171 322 F HA -0.174 4.355 4.527 0.002 0.000 0.300 322 F C 2.216 178.078 175.800 0.104 0.000 1.090 322 F CA 2.252 60.289 58.000 0.062 0.000 1.293 322 F CB -0.428 38.613 39.000 0.068 0.000 1.013 322 F HN 0.220 nan 8.300 nan 0.000 0.486 323 N N 0.176 118.870 118.700 -0.010 0.000 2.364 323 N HA -0.164 4.578 4.740 0.002 0.000 0.183 323 N C 1.129 176.620 175.510 -0.031 0.000 1.022 323 N CA 1.446 54.438 53.050 -0.097 0.000 0.883 323 N CB -0.140 38.356 38.487 0.016 0.000 0.965 323 N HN 0.343 nan 8.380 nan 0.000 0.438 324 D N 0.282 120.732 120.400 0.083 0.000 2.202 324 D HA 0.037 4.679 4.640 0.002 0.000 0.214 324 D C 1.989 178.398 176.300 0.183 0.000 0.967 324 D CA 0.423 54.546 54.000 0.205 0.000 0.871 324 D CB -0.242 40.721 40.800 0.272 0.000 1.020 324 D HN 0.229 nan 8.370 nan 0.000 0.474 325 L N 1.070 122.349 121.223 0.093 0.000 2.376 325 L HA -0.003 4.338 4.340 0.002 0.000 0.219 325 L C 2.294 179.241 176.870 0.127 0.000 1.133 325 L CA 0.432 55.323 54.840 0.085 0.000 0.816 325 L CB -0.305 41.699 42.059 -0.092 0.000 0.933 325 L HN 0.040 nan 8.230 nan 0.000 0.449 326 E N 1.141 121.304 120.200 -0.062 0.000 2.049 326 E HA -0.279 4.073 4.350 0.002 0.000 0.198 326 E C 1.231 177.865 176.600 0.056 0.000 1.007 326 E CA 1.909 58.236 56.400 -0.122 0.000 0.809 326 E CB 0.051 29.354 29.700 -0.661 0.000 0.749 326 E HN 0.403 nan 8.360 nan 0.000 0.450 327 D N -0.493 119.937 120.400 0.050 0.000 2.378 327 D HA -0.053 4.589 4.640 0.002 0.000 0.227 327 D C 1.104 177.499 176.300 0.158 0.000 1.012 327 D CA 0.405 54.461 54.000 0.092 0.000 0.905 327 D CB -0.032 40.808 40.800 0.068 0.000 0.895 327 D HN 0.302 nan 8.370 nan 0.000 0.532 328 C N 0.629 120.062 119.300 0.221 0.000 2.673 328 C HA -0.016 4.446 4.460 0.002 0.000 0.264 328 C C 0.506 175.632 174.990 0.226 0.000 1.304 328 C CA -0.659 58.522 59.018 0.272 0.000 1.727 328 C CB -0.407 27.564 27.740 0.384 0.000 1.932 328 C HN 0.335 nan 8.230 nan 0.000 0.563 329 D N 1.674 122.201 120.400 0.212 0.000 2.720 329 D HA -0.214 4.427 4.640 0.002 0.000 0.229 329 D C 0.209 176.602 176.300 0.154 0.000 1.198 329 D CA 0.947 55.055 54.000 0.179 0.000 0.639 329 D CB -0.753 40.128 40.800 0.135 0.000 1.003 329 D HN 0.675 nan 8.370 nan 0.000 0.411 330 Q N -0.543 119.362 119.800 0.175 0.000 2.354 330 Q HA 0.354 4.695 4.340 0.002 0.000 0.244 330 Q C 1.527 177.562 176.000 0.058 0.000 0.969 330 Q CA -0.487 55.356 55.803 0.066 0.000 0.885 330 Q CB 0.921 29.599 28.738 -0.099 0.000 1.241 330 Q HN 0.274 nan 8.270 nan 0.000 0.461 331 I N 0.358 120.947 120.570 0.032 0.000 2.556 331 I HA 0.012 4.184 4.170 0.002 0.000 0.251 331 I C 0.799 176.941 176.117 0.042 0.000 1.105 331 I CA 0.239 61.586 61.300 0.078 0.000 1.436 331 I CB 0.198 38.274 38.000 0.127 0.000 1.139 331 I HN 0.579 nan 8.210 nan 0.000 0.438 332 H N 0.356 119.333 119.070 -0.155 0.000 2.690 332 H HA 0.191 4.748 4.556 0.002 0.000 0.368 332 H C 0.737 175.900 175.328 -0.276 0.000 1.150 332 H CA -0.374 55.514 56.048 -0.265 0.000 1.174 332 H CB 2.500 32.071 29.762 -0.317 0.000 1.684 332 H HN -0.067 nan 8.280 nan 0.000 0.538 333 V N 1.043 120.700 119.914 -0.429 0.000 2.380 333 V HA -0.194 3.927 4.120 0.002 0.000 0.251 333 V C 1.128 177.150 176.094 -0.120 0.000 1.063 333 V CA 2.090 64.244 62.300 -0.242 0.000 1.055 333 V CB -0.244 31.464 31.823 -0.192 0.000 0.657 333 V HN 0.624 nan 8.190 nan 0.000 0.455 334 D N 0.076 120.559 120.400 0.139 0.000 2.336 334 D HA -0.004 4.637 4.640 0.002 0.000 0.229 334 D C 1.380 177.680 176.300 0.001 0.000 1.061 334 D CA 0.604 54.663 54.000 0.097 0.000 0.875 334 D CB 0.032 40.920 40.800 0.147 0.000 0.904 334 D HN 0.479 nan 8.370 nan 0.000 0.525 335 D N -0.021 120.347 120.400 -0.054 0.000 2.265 335 D HA -0.113 4.529 4.640 0.002 0.000 0.208 335 D C 1.715 177.966 176.300 -0.082 0.000 0.977 335 D CA 0.692 54.640 54.000 -0.086 0.000 0.871 335 D CB 0.327 41.062 40.800 -0.108 0.000 0.925 335 D HN 0.230 nan 8.370 nan 0.000 0.485 336 V N -1.684 118.169 119.914 -0.103 0.000 3.006 336 V HA 0.234 4.356 4.120 0.002 0.000 0.357 336 V C 1.283 177.356 176.094 -0.036 0.000 1.377 336 V CA 0.122 62.390 62.300 -0.054 0.000 1.198 336 V CB 0.024 31.823 31.823 -0.041 0.000 1.216 336 V HN -0.015 nan 8.190 nan 0.000 0.520 337 S N -0.487 115.196 115.700 -0.028 0.000 2.595 337 S HA -0.077 4.394 4.470 0.002 0.000 0.235 337 S C 1.703 176.294 174.600 -0.014 0.000 0.974 337 S CA 1.027 59.220 58.200 -0.010 0.000 0.942 337 S CB -0.401 62.801 63.200 0.003 0.000 0.766 337 S HN 0.636 nan 8.310 nan 0.000 0.536 338 S N 2.712 118.400 115.700 -0.019 0.000 2.368 338 S HA -0.067 4.405 4.470 0.002 0.000 0.224 338 S C 1.090 175.674 174.600 -0.027 0.000 1.029 338 S CA 1.088 59.279 58.200 -0.016 0.000 0.988 338 S CB -0.339 62.855 63.200 -0.010 0.000 0.838 338 S HN 0.644 nan 8.310 nan 0.000 0.462 339 D N 1.389 121.761 120.400 -0.047 0.000 2.325 339 D HA 0.106 4.748 4.640 0.002 0.000 0.234 339 D C -0.352 175.848 176.300 -0.167 0.000 1.122 339 D CA 0.240 54.185 54.000 -0.092 0.000 0.850 339 D CB -0.061 40.683 40.800 -0.093 0.000 0.921 339 D HN 0.227 nan 8.370 nan 0.000 0.513 340 D N 1.383 121.729 120.400 -0.090 0.000 2.280 340 D HA 0.014 4.655 4.640 0.002 0.000 0.236 340 D C 1.181 177.500 176.300 0.032 0.000 1.082 340 D CA -0.495 53.478 54.000 -0.046 0.000 0.834 340 D CB 0.818 41.645 40.800 0.043 0.000 1.100 340 D HN -0.115 nan 8.370 nan 0.000 0.486 341 N N 3.148 121.912 118.700 0.107 0.000 2.412 341 N HA 0.035 4.776 4.740 0.002 0.000 0.184 341 N C 1.283 176.872 175.510 0.130 0.000 1.101 341 N CA 0.678 53.799 53.050 0.120 0.000 0.881 341 N CB 0.058 38.633 38.487 0.148 0.000 0.969 341 N HN 0.568 nan 8.380 nan 0.000 0.459 342 G N 0.419 109.318 108.800 0.165 0.000 2.148 342 G HA2 -0.346 3.616 3.960 0.002 0.000 0.254 342 G HA3 -0.346 3.616 3.960 0.002 0.000 0.254 342 G C -0.050 174.873 174.900 0.039 0.000 0.981 342 G CA 0.487 45.640 45.100 0.088 0.000 0.670 342 G HN 0.830 nan 8.290 nan 0.000 0.528 343 Q N -0.014 119.800 119.800 0.023 0.000 2.500 343 Q HA 0.473 4.814 4.340 0.002 0.000 0.215 343 Q C -0.081 175.846 176.000 -0.123 0.000 1.062 343 Q CA 0.021 55.792 55.803 -0.053 0.000 0.996 343 Q CB 0.641 29.337 28.738 -0.070 0.000 1.239 343 Q HN 0.277 nan 8.270 nan 0.000 0.578 344 D N 0.026 120.368 120.400 -0.097 0.000 2.317 344 D HA 0.116 4.757 4.640 0.002 0.000 0.252 344 D C -0.063 176.161 176.300 -0.127 0.000 1.174 344 D CA -0.209 53.741 54.000 -0.083 0.000 0.866 344 D CB 0.548 41.327 40.800 -0.036 0.000 1.127 344 D HN 0.594 nan 8.370 nan 0.000 0.467 345 L N 2.918 124.066 121.223 -0.126 0.000 2.611 345 L HA 0.092 4.433 4.340 0.002 0.000 0.229 345 L C 1.976 178.895 176.870 0.082 0.000 1.137 345 L CA -0.196 54.581 54.840 -0.105 0.000 0.901 345 L CB -0.114 41.890 42.059 -0.092 0.000 1.098 345 L HN 0.371 nan 8.230 nan 0.000 0.456 346 S N 0.341 116.072 115.700 0.052 0.000 2.359 346 S HA -0.177 4.294 4.470 0.002 0.000 0.224 346 S C 1.972 176.626 174.600 0.089 0.000 1.035 346 S CA 2.275 60.520 58.200 0.075 0.000 1.018 346 S CB -0.210 63.014 63.200 0.039 0.000 0.876 346 S HN 0.639 nan 8.310 nan 0.000 0.448 347 T N -2.180 112.409 114.554 0.059 0.000 3.069 347 T HA 0.212 4.564 4.350 0.002 0.000 0.252 347 T C 0.322 175.039 174.700 0.028 0.000 1.053 347 T CA -0.404 61.721 62.100 0.040 0.000 0.964 347 T CB -0.421 68.452 68.868 0.008 0.000 1.005 347 T HN 0.334 nan 8.240 nan 0.000 0.532 348 Y N 3.166 123.392 120.300 -0.124 0.000 2.620 348 Y HA 0.282 4.833 4.550 0.002 0.000 0.330 348 Y C 0.338 176.107 175.900 -0.218 0.000 1.186 348 Y CA -0.723 57.211 58.100 -0.276 0.000 1.467 348 Y CB 0.333 38.460 38.460 -0.555 0.000 1.262 348 Y HN 0.109 nan 8.280 nan 0.000 0.550 349 N N 5.758 124.107 118.700 -0.585 0.000 2.678 349 N HA 0.138 4.880 4.740 0.002 0.000 0.231 349 N C -0.206 175.130 175.510 -0.290 0.000 1.038 349 N CA -0.229 52.660 53.050 -0.269 0.000 0.932 349 N CB -0.105 38.256 38.487 -0.210 0.000 1.176 349 N HN 0.602 nan 8.380 nan 0.000 0.511 350 F N 0.977 120.997 119.950 0.117 0.000 2.134 350 F HA -0.200 4.328 4.527 0.002 0.000 0.299 350 F C 2.640 178.498 175.800 0.097 0.000 1.097 350 F CA 1.250 59.363 58.000 0.188 0.000 1.264 350 F CB -0.476 38.641 39.000 0.194 0.000 1.001 350 F HN 0.532 nan 8.300 nan 0.000 0.479 351 S N 0.561 116.435 115.700 0.289 0.000 2.353 351 S HA -0.146 4.325 4.470 0.002 0.000 0.222 351 S C 1.644 176.314 174.600 0.115 0.000 1.035 351 S CA 0.850 59.162 58.200 0.187 0.000 1.025 351 S CB -1.004 62.278 63.200 0.136 0.000 0.902 351 S HN 0.218 nan 8.310 nan 0.000 0.440 352 A N 2.043 124.893 122.820 0.049 0.000 3.293 352 A HA 0.436 4.758 4.320 0.002 0.000 0.282 352 A C 0.556 178.124 177.584 -0.027 0.000 1.394 352 A CA 0.010 52.055 52.037 0.014 0.000 1.118 352 A CB -0.304 18.689 19.000 -0.010 0.000 1.133 352 A HN 0.584 nan 8.150 nan 0.000 0.627 353 D N -0.489 119.921 120.400 0.017 0.000 2.540 353 D HA 0.199 4.840 4.640 0.002 0.000 0.229 353 D C 0.673 177.038 176.300 0.107 0.000 1.250 353 D CA 0.274 54.276 54.000 0.003 0.000 0.817 353 D CB -0.531 40.239 40.800 -0.048 0.000 1.060 353 D HN 0.826 nan 8.370 nan 0.000 0.508 354 G N 1.091 109.967 108.800 0.127 0.000 2.331 354 G HA2 -0.199 3.763 3.960 0.002 0.000 0.254 354 G HA3 -0.199 3.763 3.960 0.002 0.000 0.254 354 G C -0.651 174.401 174.900 0.255 0.000 0.879 354 G CA 0.392 45.586 45.100 0.155 0.000 1.287 354 G HN 0.413 nan 8.290 nan 0.000 0.383 373 G N -1.605 107.187 108.800 -0.012 0.000 4.260 373 G HA2 0.440 4.401 3.960 0.002 0.000 0.204 373 G HA3 0.440 4.401 3.960 0.002 0.000 0.204 373 G C 0.200 175.194 174.900 0.157 0.000 0.952 373 G CA 1.149 46.265 45.100 0.026 0.000 0.815 373 G HN 1.405 nan 8.290 nan 0.000 0.465 374 V N -0.553 119.466 119.914 0.175 0.000 3.180 374 V HA 0.192 4.313 4.120 0.002 0.000 0.246 374 V C 1.415 177.578 176.094 0.114 0.000 1.545 374 V CA 1.145 63.519 62.300 0.122 0.000 1.138 374 V CB 1.277 33.140 31.823 0.066 0.000 0.978 374 V HN 0.147 nan 8.190 nan 0.000 0.437 375 D N -1.270 119.216 120.400 0.145 0.000 2.366 375 D HA -0.051 4.590 4.640 0.002 0.000 0.205 375 D C 1.541 177.948 176.300 0.178 0.000 1.022 375 D CA 0.439 54.508 54.000 0.115 0.000 0.868 375 D CB 0.226 41.093 40.800 0.111 0.000 0.953 375 D HN 0.518 nan 8.370 nan 0.000 0.514 376 W N 0.120 121.451 121.300 0.053 0.000 2.539 376 W HA 0.035 4.697 4.660 0.002 0.000 0.281 376 W C 1.578 178.183 176.519 0.144 0.000 1.220 376 W CA 0.419 57.844 57.345 0.133 0.000 1.332 376 W CB 0.076 29.584 29.460 0.080 0.000 1.095 376 W HN -0.163 nan 8.180 nan 0.000 0.571 377 M N 1.173 120.968 119.600 0.325 0.000 2.213 377 M HA -0.132 4.349 4.480 0.002 0.000 0.263 377 M C 1.884 178.106 176.300 -0.131 0.000 1.062 377 M CA 1.542 56.923 55.300 0.134 0.000 1.105 377 M CB -1.289 31.411 32.600 0.167 0.000 1.385 377 M HN 0.151 nan 8.290 nan 0.000 0.417 378 R N 0.186 120.565 120.500 -0.203 0.000 2.090 378 R HA -0.066 4.275 4.340 0.002 0.000 0.228 378 R C 1.936 177.778 176.300 -0.763 0.000 1.110 378 R CA 0.892 56.691 56.100 -0.502 0.000 0.973 378 R CB -0.603 29.409 30.300 -0.480 0.000 0.869 378 R HN 0.413 nan 8.270 nan 0.000 0.440 379 K N 0.794 120.914 120.400 -0.466 0.000 2.211 379 K HA -0.072 4.249 4.320 0.002 0.000 0.203 379 K C 2.066 178.304 176.600 -0.603 0.000 1.050 379 K CA 0.673 56.712 56.287 -0.412 0.000 0.945 379 K CB -0.135 32.240 32.500 -0.207 0.000 0.732 379 K HN 0.004 nan 8.250 nan 0.000 0.451 380 L N 1.040 121.900 121.223 -0.605 0.000 2.023 380 L HA -0.034 4.307 4.340 0.002 0.000 0.205 380 L C 2.228 178.973 176.870 -0.208 0.000 1.073 380 L CA 1.684 56.206 54.840 -0.531 0.000 0.745 380 L CB -0.707 41.102 42.059 -0.416 0.000 0.900 380 L HN 0.092 nan 8.230 nan 0.000 0.435 381 A N -0.849 121.872 122.820 -0.165 0.000 1.986 381 A HA -0.248 4.073 4.320 0.002 0.000 0.220 381 A C 2.303 179.913 177.584 0.043 0.000 1.171 381 A CA 2.016 54.026 52.037 -0.045 0.000 0.640 381 A CB -1.220 17.698 19.000 -0.137 0.000 0.811 381 A HN 0.565 nan 8.150 nan 0.000 0.451 382 F N -0.838 119.001 119.950 -0.185 0.000 2.186 382 F HA -0.180 4.348 4.527 0.002 0.000 0.299 382 F C 2.800 178.527 175.800 -0.122 0.000 1.090 382 F CA 1.069 58.945 58.000 -0.207 0.000 1.307 382 F CB -0.092 38.638 39.000 -0.450 0.000 1.019 382 F HN 0.181 nan 8.300 nan 0.000 0.489 383 R N -0.674 119.747 120.500 -0.131 0.000 2.066 383 R HA -0.152 4.189 4.340 0.002 0.000 0.232 383 R C 2.012 178.151 176.300 -0.268 0.000 1.131 383 R CA 1.511 57.263 56.100 -0.581 0.000 0.955 383 R CB -0.633 29.077 30.300 -0.984 0.000 0.851 383 R HN 0.277 nan 8.270 nan 0.000 0.432 384 Y N 0.279 120.517 120.300 -0.103 0.000 2.224 384 Y HA -0.219 4.332 4.550 0.002 0.000 0.289 384 Y C 2.637 178.535 175.900 -0.003 0.000 1.146 384 Y CA 1.512 59.594 58.100 -0.030 0.000 1.182 384 Y CB -0.052 38.386 38.460 -0.036 0.000 0.983 384 Y HN 0.020 nan 8.280 nan 0.000 0.524 385 R N 0.618 121.213 120.500 0.159 0.000 2.090 385 R HA -0.159 4.183 4.340 0.002 0.000 0.228 385 R C 2.338 178.697 176.300 0.098 0.000 1.110 385 R CA 1.376 57.548 56.100 0.119 0.000 0.973 385 R CB -0.147 30.227 30.300 0.123 0.000 0.869 385 R HN 0.173 nan 8.270 nan 0.000 0.440 386 R N 0.070 120.626 120.500 0.093 0.000 2.092 386 R HA -0.051 4.290 4.340 0.002 0.000 0.231 386 R C 1.841 178.211 176.300 0.116 0.000 1.119 386 R CA 1.525 57.689 56.100 0.106 0.000 0.970 386 R CB -0.466 29.869 30.300 0.058 0.000 0.864 386 R HN 0.124 nan 8.270 nan 0.000 0.440 387 V N 1.489 121.475 119.914 0.121 0.000 2.261 387 V HA -0.275 3.847 4.120 0.002 0.000 0.246 387 V C 2.464 178.617 176.094 0.099 0.000 1.047 387 V CA 2.283 64.639 62.300 0.094 0.000 1.015 387 V CB -0.603 31.263 31.823 0.072 0.000 0.642 387 V HN 0.487 nan 8.190 nan 0.000 0.446 388 K N -0.003 120.445 120.400 0.080 0.000 2.063 388 K HA -0.258 4.064 4.320 0.002 0.000 0.208 388 K C 2.026 178.694 176.600 0.114 0.000 1.048 388 K CA 2.110 58.431 56.287 0.057 0.000 0.928 388 K CB -0.166 32.351 32.500 0.028 0.000 0.713 388 K HN 0.622 nan 8.250 nan 0.000 0.442 389 E N 0.089 120.348 120.200 0.098 0.000 2.072 389 E HA -0.178 4.173 4.350 0.002 0.000 0.191 389 E C 2.184 178.844 176.600 0.100 0.000 0.985 389 E CA 1.202 57.652 56.400 0.084 0.000 0.801 389 E CB -0.081 29.660 29.700 0.070 0.000 0.750 389 E HN 0.325 nan 8.360 nan 0.000 0.452 390 M N 0.117 119.801 119.600 0.141 0.000 2.080 390 M HA -0.197 4.284 4.480 0.002 0.000 0.260 390 M C 2.310 178.749 176.300 0.231 0.000 1.068 390 M CA 1.536 56.968 55.300 0.219 0.000 1.109 390 M CB -1.114 31.566 32.600 0.133 0.000 1.342 390 M HN 0.193 nan 8.290 nan 0.000 0.405 391 Y N 1.786 122.112 120.300 0.044 0.000 2.114 391 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 391 Y C 2.233 178.136 175.900 0.003 0.000 1.143 391 Y CA 1.828 59.937 58.100 0.016 0.000 1.135 391 Y CB -0.271 38.186 38.460 -0.005 0.000 0.980 391 Y HN 0.303 nan 8.280 nan 0.000 0.499 392 N N -0.711 118.121 118.700 0.221 0.000 2.244 392 N HA -0.137 4.604 4.740 0.002 0.000 0.183 392 N C 1.927 177.391 175.510 -0.076 0.000 1.016 392 N CA 1.822 54.924 53.050 0.086 0.000 0.866 392 N CB -0.603 37.948 38.487 0.107 0.000 0.980 392 N HN 0.580 nan 8.380 nan 0.000 0.430 393 T N -2.750 111.712 114.554 -0.153 0.000 3.067 393 T HA 0.019 4.371 4.350 0.002 0.000 0.261 393 T C 1.307 175.655 174.700 -0.586 0.000 1.110 393 T CA 0.560 62.434 62.100 -0.376 0.000 1.113 393 T CB -0.228 68.345 68.868 -0.491 0.000 0.917 393 T HN 0.205 nan 8.240 nan 0.000 0.499 394 Y N 1.224 121.441 120.300 -0.138 0.000 2.481 394 Y HA 0.350 4.901 4.550 0.003 0.000 0.247 394 Y C 2.163 177.916 175.900 -0.244 0.000 1.151 394 Y CA -0.673 57.315 58.100 -0.187 0.000 1.238 394 Y CB 0.398 38.725 38.460 -0.221 0.000 1.179 394 Y HN 0.249 nan 8.280 nan 0.000 0.524 395 K N -0.067 120.208 120.400 -0.209 0.000 2.218 395 K HA -0.177 4.145 4.320 0.002 0.000 0.205 395 K C 0.549 177.050 176.600 -0.164 0.000 1.046 395 K CA 1.853 57.949 56.287 -0.319 0.000 0.933 395 K CB -0.147 32.082 32.500 -0.451 0.000 0.728 395 K HN 0.172 nan 8.250 nan 0.000 0.454 396 N N 0.540 119.176 118.700 -0.105 0.000 2.282 396 N HA 0.027 4.769 4.740 0.002 0.000 0.240 396 N C -0.788 174.712 175.510 -0.018 0.000 1.182 396 N CA 0.066 53.084 53.050 -0.053 0.000 0.874 396 N CB 0.726 39.181 38.487 -0.053 0.000 1.126 396 N HN 0.279 nan 8.380 nan 0.000 0.516 397 N N -0.031 118.665 118.700 -0.007 0.000 2.635 397 N HA 0.077 4.818 4.740 0.002 0.000 0.252 397 N C 0.562 176.084 175.510 0.021 0.000 1.589 397 N CA -0.069 53.004 53.050 0.038 0.000 0.828 397 N CB 0.025 38.546 38.487 0.058 0.000 1.403 397 N HN -0.305 nan 8.380 nan 0.000 0.518 398 V N -0.294 119.554 119.914 -0.109 0.000 2.490 398 V HA -0.050 4.071 4.120 0.002 0.000 0.250 398 V C 2.332 178.142 176.094 -0.473 0.000 1.061 398 V CA 2.327 64.401 62.300 -0.375 0.000 1.064 398 V CB -0.658 30.787 31.823 -0.630 0.000 0.670 398 V HN 0.615 nan 8.190 nan 0.000 0.461 399 G N -0.024 108.620 108.800 -0.260 0.000 2.443 399 G HA2 -0.108 3.854 3.960 0.002 0.000 0.219 399 G HA3 -0.108 3.854 3.960 0.002 0.000 0.219 399 G C 1.552 176.365 174.900 -0.145 0.000 1.131 399 G CA 0.833 45.843 45.100 -0.150 0.000 0.775 399 G HN 0.582 nan 8.290 nan 0.000 0.547 400 G N 0.592 109.333 108.800 -0.099 0.000 2.403 400 G HA2 -0.028 3.933 3.960 0.002 0.000 0.216 400 G HA3 -0.028 3.933 3.960 0.002 0.000 0.216 400 G C 1.649 176.379 174.900 -0.284 0.000 1.154 400 G CA 0.896 45.962 45.100 -0.056 0.000 0.784 400 G HN 0.381 nan 8.290 nan 0.000 0.538 401 L N 1.598 122.471 121.223 -0.583 0.000 1.988 401 L HA 0.101 4.443 4.340 0.002 0.000 0.207 401 L C 2.647 179.032 176.870 -0.807 0.000 1.071 401 L CA 1.713 55.897 54.840 -1.094 0.000 0.744 401 L CB -0.489 40.865 42.059 -1.175 0.000 0.893 401 L HN 0.416 nan 8.230 nan 0.000 0.433 402 I N -2.391 117.807 120.570 -0.620 0.000 3.111 402 I HA 0.281 4.453 4.170 0.002 0.000 0.272 402 I C 1.234 177.223 176.117 -0.214 0.000 1.268 402 I CA 0.338 61.391 61.300 -0.412 0.000 1.467 402 I CB -1.466 36.298 38.000 -0.393 0.000 1.087 402 I HN 0.357 nan 8.210 nan 0.000 0.467 403 G N 1.449 110.125 108.800 -0.207 0.000 2.915 403 G HA2 -0.226 3.736 3.960 0.002 0.000 0.337 403 G HA3 -0.226 3.736 3.960 0.002 0.000 0.337 403 G C -0.215 174.648 174.900 -0.062 0.000 1.477 403 G CA -0.067 44.969 45.100 -0.106 0.000 0.916 403 G HN 0.420 nan 8.290 nan 0.000 0.550 404 T N 2.151 116.686 114.554 -0.031 0.000 2.913 404 T HA 0.592 4.943 4.350 0.002 0.000 0.287 404 T C -0.175 174.520 174.700 -0.009 0.000 1.008 404 T CA -0.062 62.031 62.100 -0.010 0.000 1.067 404 T CB 1.716 70.583 68.868 -0.002 0.000 0.996 404 T HN 0.708 nan 8.240 nan 0.000 0.513 405 P HA 0.166 nan 4.420 nan 0.000 0.249 405 P C 0.822 178.132 177.300 0.018 0.000 1.229 405 P CA 0.261 63.367 63.100 0.009 0.000 0.788 405 P CB 0.385 32.090 31.700 0.009 0.000 1.072 406 K N 0.699 121.102 120.400 0.005 0.000 2.103 406 K HA -0.152 4.170 4.320 0.002 0.000 0.207 406 K C 2.413 179.045 176.600 0.055 0.000 1.048 406 K CA 1.203 57.496 56.287 0.011 0.000 0.930 406 K CB -0.198 32.281 32.500 -0.035 0.000 0.716 406 K HN 0.077 nan 8.250 nan 0.000 0.444 407 R N 1.562 122.089 120.500 0.045 0.000 2.103 407 R HA -0.216 4.125 4.340 0.002 0.000 0.242 407 R C 1.530 177.959 176.300 0.217 0.000 1.142 407 R CA 1.954 58.142 56.100 0.147 0.000 0.960 407 R CB 0.008 30.363 30.300 0.091 0.000 0.858 407 R HN 0.083 nan 8.270 nan 0.000 0.439 408 E N -0.390 119.875 120.200 0.107 0.000 2.107 408 E HA -0.069 4.283 4.350 0.002 0.000 0.191 408 E C 1.953 178.588 176.600 0.057 0.000 0.982 408 E CA 1.809 58.248 56.400 0.065 0.000 0.809 408 E CB -0.207 29.513 29.700 0.032 0.000 0.756 408 E HN 0.331 nan 8.360 nan 0.000 0.459 409 T N 0.125 114.725 114.554 0.075 0.000 2.788 409 T HA -0.182 4.169 4.350 0.002 0.000 0.268 409 T C 1.306 176.063 174.700 0.095 0.000 1.044 409 T CA 1.334 63.473 62.100 0.065 0.000 1.139 409 T CB -0.411 68.496 68.868 0.065 0.000 0.867 409 T HN 0.382 nan 8.240 nan 0.000 0.454 410 W N 1.822 123.079 121.300 -0.071 0.000 2.379 410 W HA 0.029 4.691 4.660 0.002 0.000 0.307 410 W C 1.681 178.138 176.519 -0.102 0.000 1.200 410 W CA 0.640 57.925 57.345 -0.100 0.000 1.297 410 W CB -0.716 28.675 29.460 -0.115 0.000 1.140 410 W HN 0.150 nan 8.180 nan 0.000 0.507 411 L N 0.469 121.554 121.223 -0.231 0.000 2.131 411 L HA -0.253 4.089 4.340 0.002 0.000 0.210 411 L C 2.595 179.285 176.870 -0.299 0.000 1.092 411 L CA 1.620 56.190 54.840 -0.450 0.000 0.759 411 L CB -0.908 41.008 42.059 -0.240 0.000 0.903 411 L HN 0.135 nan 8.230 nan 0.000 0.435 412 Q N -0.678 119.026 119.800 -0.159 0.000 2.123 412 Q HA -0.183 4.159 4.340 0.002 0.000 0.199 412 Q C 2.196 178.125 176.000 -0.118 0.000 0.966 412 Q CA 0.937 56.674 55.803 -0.111 0.000 0.845 412 Q CB -0.087 28.619 28.738 -0.054 0.000 0.907 412 Q HN 0.312 nan 8.270 nan 0.000 0.439 413 L N 0.946 122.098 121.223 -0.119 0.000 2.027 413 L HA -0.142 4.199 4.340 0.002 0.000 0.206 413 L C 2.131 178.898 176.870 -0.173 0.000 1.074 413 L CA 1.712 56.492 54.840 -0.100 0.000 0.745 413 L CB -0.317 41.715 42.059 -0.045 0.000 0.898 413 L HN 0.027 nan 8.230 nan 0.000 0.433 414 R N -0.111 120.197 120.500 -0.320 0.000 2.127 414 R HA -0.098 4.244 4.340 0.002 0.000 0.238 414 R C 2.113 178.267 176.300 -0.242 0.000 1.134 414 R CA 1.342 57.215 56.100 -0.377 0.000 0.975 414 R CB -1.164 28.742 30.300 -0.656 0.000 0.865 414 R HN 0.549 nan 8.270 nan 0.000 0.447 415 A N 0.993 123.687 122.820 -0.210 0.000 1.897 415 A HA -0.106 4.216 4.320 0.002 0.000 0.215 415 A C 2.029 179.564 177.584 -0.082 0.000 1.181 415 A CA 0.927 52.883 52.037 -0.135 0.000 0.620 415 A CB -0.206 18.720 19.000 -0.123 0.000 0.821 415 A HN 0.297 nan 8.150 nan 0.000 0.443 416 E N -0.457 119.699 120.200 -0.074 0.000 2.051 416 E HA -0.185 4.166 4.350 0.002 0.000 0.192 416 E C 2.029 178.613 176.600 -0.027 0.000 0.991 416 E CA 1.255 57.632 56.400 -0.037 0.000 0.799 416 E CB -0.278 29.406 29.700 -0.027 0.000 0.748 416 E HN 0.594 nan 8.360 nan 0.000 0.449 417 L N 1.347 122.541 121.223 -0.049 0.000 2.017 417 L HA -0.221 4.120 4.340 0.002 0.000 0.208 417 L C 2.449 179.305 176.870 -0.024 0.000 1.073 417 L CA 1.596 56.412 54.840 -0.040 0.000 0.745 417 L CB -0.063 41.964 42.059 -0.055 0.000 0.894 417 L HN 0.003 nan 8.230 nan 0.000 0.432 418 E N -0.039 120.145 120.200 -0.027 0.000 2.160 418 E HA -0.220 4.132 4.350 0.002 0.000 0.195 418 E C 1.969 178.597 176.600 0.046 0.000 0.991 418 E CA 1.496 57.906 56.400 0.015 0.000 0.810 418 E CB -0.192 29.500 29.700 -0.014 0.000 0.742 418 E HN 0.604 nan 8.360 nan 0.000 0.466 419 A N 0.276 123.112 122.820 0.027 0.000 1.872 419 A HA -0.059 4.263 4.320 0.002 0.000 0.214 419 A C 2.269 179.900 177.584 0.079 0.000 1.187 419 A CA 1.201 53.266 52.037 0.046 0.000 0.614 419 A CB -0.727 18.288 19.000 0.025 0.000 0.826 419 A HN 0.386 nan 8.150 nan 0.000 0.442 420 L N 0.301 121.567 121.223 0.071 0.000 2.201 420 L HA -0.088 4.253 4.340 0.002 0.000 0.212 420 L C 2.264 179.258 176.870 0.206 0.000 1.105 420 L CA 1.959 56.871 54.840 0.121 0.000 0.775 420 L CB -0.159 41.949 42.059 0.082 0.000 0.913 420 L HN 0.556 nan 8.230 nan 0.000 0.440 421 T N -4.908 109.703 114.554 0.095 0.000 3.144 421 T HA 0.079 4.430 4.350 0.002 0.000 0.249 421 T C 0.338 175.279 174.700 0.401 0.000 1.089 421 T CA 0.061 62.216 62.100 0.093 0.000 0.989 421 T CB -0.302 68.436 68.868 -0.216 0.000 0.992 421 T HN 0.347 nan 8.240 nan 0.000 0.540 422 D N 1.962 122.524 120.400 0.270 0.000 2.689 422 D HA -0.183 4.458 4.640 0.002 0.000 0.237 422 D C 0.582 177.054 176.300 0.286 0.000 1.148 422 D CA 0.763 54.884 54.000 0.202 0.000 0.656 422 D CB -1.935 38.893 40.800 0.046 0.000 1.050 422 D HN 0.698 nan 8.370 nan 0.000 0.426 423 L N -3.208 118.176 121.223 0.269 0.000 3.865 423 L HA -0.277 4.065 4.340 0.002 0.000 0.408 423 L C 1.961 179.097 176.870 0.444 0.000 1.209 423 L CA 0.502 55.524 54.840 0.303 0.000 0.940 423 L CB -1.824 40.407 42.059 0.286 0.000 1.971 423 L HN 0.451 nan 8.230 nan 0.000 0.899 424 W N 1.293 122.692 121.300 0.165 0.000 2.315 424 W HA -0.264 4.397 4.660 0.002 0.000 0.323 424 W C 2.038 178.596 176.519 0.065 0.000 1.233 424 W CA 2.270 59.594 57.345 -0.035 0.000 1.267 424 W CB -0.257 29.089 29.460 -0.190 0.000 1.160 424 W HN 0.402 nan 8.180 nan 0.000 0.474 425 L N 1.515 122.959 121.223 0.368 0.000 2.081 425 L HA -0.211 4.130 4.340 0.002 0.000 0.212 425 L C 2.422 179.354 176.870 0.103 0.000 1.080 425 L CA 2.746 57.727 54.840 0.235 0.000 0.754 425 L CB -1.278 40.913 42.059 0.220 0.000 0.893 425 L HN -0.139 nan 8.230 nan 0.000 0.433 426 T N -1.512 113.109 114.554 0.112 0.000 2.788 426 T HA -0.201 4.150 4.350 0.002 0.000 0.268 426 T C 1.620 176.279 174.700 -0.067 0.000 1.044 426 T CA 1.815 63.922 62.100 0.012 0.000 1.139 426 T CB -0.332 68.541 68.868 0.008 0.000 0.867 426 T HN 0.529 nan 8.240 nan 0.000 0.454 427 H N 0.956 119.962 119.070 -0.108 0.000 2.333 427 H HA 0.010 4.567 4.556 0.002 0.000 0.302 427 H C 2.701 177.910 175.328 -0.199 0.000 1.075 427 H CA 1.722 57.664 56.048 -0.178 0.000 1.348 427 H CB -0.417 29.171 29.762 -0.290 0.000 1.393 427 H HN 0.383 nan 8.280 nan 0.000 0.509 428 S N 0.536 116.178 115.700 -0.095 0.000 2.382 428 S HA -0.142 4.329 4.470 0.002 0.000 0.228 428 S C 2.154 176.660 174.600 -0.157 0.000 1.027 428 S CA 1.099 59.236 58.200 -0.106 0.000 0.991 428 S CB -0.682 62.483 63.200 -0.058 0.000 0.823 428 S HN 0.297 nan 8.310 nan 0.000 0.469 429 L N 1.122 122.267 121.223 -0.130 0.000 2.083 429 L HA -0.076 4.266 4.340 0.002 0.000 0.209 429 L C 2.813 179.585 176.870 -0.164 0.000 1.083 429 L CA 1.380 56.124 54.840 -0.159 0.000 0.752 429 L CB -0.445 41.549 42.059 -0.107 0.000 0.899 429 L HN 0.338 nan 8.230 nan 0.000 0.433 430 K N -0.156 120.157 120.400 -0.146 0.000 2.103 430 K HA -0.185 4.137 4.320 0.002 0.000 0.207 430 K C 2.160 178.670 176.600 -0.150 0.000 1.048 430 K CA 1.462 57.661 56.287 -0.147 0.000 0.930 430 K CB -0.194 32.212 32.500 -0.156 0.000 0.716 430 K HN 0.319 nan 8.250 nan 0.000 0.444 431 A N 1.263 124.001 122.820 -0.138 0.000 1.874 431 A HA -0.061 4.261 4.320 0.002 0.000 0.214 431 A C 2.129 179.615 177.584 -0.164 0.000 1.189 431 A CA 0.878 52.836 52.037 -0.132 0.000 0.615 431 A CB -0.519 18.466 19.000 -0.026 0.000 0.830 431 A HN 0.122 nan 8.150 nan 0.000 0.443 432 L N 0.091 121.180 121.223 -0.222 0.000 2.079 432 L HA -0.214 4.127 4.340 0.002 0.000 0.210 432 L C 2.203 178.898 176.870 -0.292 0.000 1.081 432 L CA 1.235 55.864 54.840 -0.352 0.000 0.752 432 L CB -0.529 41.202 42.059 -0.546 0.000 0.896 432 L HN 0.388 nan 8.230 nan 0.000 0.433 433 N N -0.367 118.195 118.700 -0.230 0.000 2.331 433 N HA -0.121 4.621 4.740 0.002 0.000 0.180 433 N C 1.772 177.184 175.510 -0.164 0.000 1.019 433 N CA 0.856 53.796 53.050 -0.183 0.000 0.881 433 N CB -0.058 38.340 38.487 -0.148 0.000 0.972 433 N HN 0.163 nan 8.380 nan 0.000 0.435 434 L N 1.390 122.507 121.223 -0.176 0.000 2.072 434 L HA 0.079 4.420 4.340 0.002 0.000 0.205 434 L C 1.985 178.742 176.870 -0.188 0.000 1.079 434 L CA 1.045 55.784 54.840 -0.169 0.000 0.752 434 L CB -0.505 41.447 42.059 -0.179 0.000 0.906 434 L HN 0.039 nan 8.230 nan 0.000 0.436 435 I N -0.686 119.732 120.570 -0.253 0.000 2.226 435 I HA -0.323 3.848 4.170 0.002 0.000 0.245 435 I C 2.407 178.438 176.117 -0.143 0.000 1.100 435 I CA 1.448 62.587 61.300 -0.269 0.000 1.374 435 I CB -0.494 37.272 38.000 -0.390 0.000 1.057 435 I HN 0.427 nan 8.210 nan 0.000 0.413 436 N N 0.629 119.237 118.700 -0.154 0.000 2.025 436 N HA -0.216 4.525 4.740 0.002 0.000 0.194 436 N C 2.097 177.564 175.510 -0.072 0.000 1.044 436 N CA 2.222 55.205 53.050 -0.112 0.000 0.851 436 N CB 0.022 38.424 38.487 -0.142 0.000 1.036 436 N HN 0.372 nan 8.380 nan 0.000 0.422 437 S N 0.610 116.262 115.700 -0.081 0.000 2.399 437 S HA -0.072 4.399 4.470 0.002 0.000 0.231 437 S C 1.012 175.589 174.600 -0.038 0.000 1.022 437 S CA 0.464 58.631 58.200 -0.055 0.000 0.983 437 S CB -0.251 62.913 63.200 -0.061 0.000 0.803 437 S HN 0.219 nan 8.310 nan 0.000 0.480 438 R N 2.741 123.210 120.500 -0.051 0.000 2.449 438 R HA 0.153 4.495 4.340 0.002 0.000 0.296 438 R C -1.271 175.033 176.300 0.008 0.000 1.047 438 R CA -1.108 54.975 56.100 -0.028 0.000 1.018 438 R CB 0.382 30.653 30.300 -0.049 0.000 0.962 438 R HN 0.344 nan 8.270 nan 0.000 0.428 439 P HA -0.168 nan 4.420 nan 0.000 0.215 439 P C -0.097 177.244 177.300 0.068 0.000 1.153 439 P CA 1.432 64.564 63.100 0.054 0.000 0.853 439 P CB 0.288 32.035 31.700 0.078 0.000 0.788 440 N N -1.015 117.732 118.700 0.077 0.000 2.279 440 N HA 0.109 4.851 4.740 0.002 0.000 0.226 440 N C -0.303 175.240 175.510 0.055 0.000 1.126 440 N CA 0.039 53.134 53.050 0.076 0.000 0.846 440 N CB 0.006 38.556 38.487 0.105 0.000 1.050 440 N HN 0.173 nan 8.380 nan 0.000 0.502 441 C N 0.432 119.777 119.300 0.074 0.000 2.507 441 C HA 0.663 5.124 4.460 0.002 0.000 0.319 441 C C 0.327 175.383 174.990 0.110 0.000 1.208 441 C CA -0.729 58.377 59.018 0.146 0.000 1.619 441 C CB 2.080 29.953 27.740 0.222 0.000 2.230 441 C HN -0.039 nan 8.230 nan 0.000 0.492 442 V N 3.099 123.094 119.914 0.134 0.000 2.876 442 V HA 0.507 4.629 4.120 0.002 0.000 0.312 442 V C -0.778 175.428 176.094 0.186 0.000 1.085 442 V CA -0.552 61.796 62.300 0.080 0.000 0.945 442 V CB 2.251 34.029 31.823 -0.075 0.000 1.017 442 V HN 0.812 nan 8.190 nan 0.000 0.428 443 N N 2.007 120.806 118.700 0.165 0.000 2.424 443 N HA 0.637 5.379 4.740 0.002 0.000 0.271 443 N C -1.032 174.758 175.510 0.467 0.000 0.985 443 N CA -0.068 53.144 53.050 0.270 0.000 0.921 443 N CB 2.021 40.425 38.487 -0.139 0.000 1.149 443 N HN 0.394 nan 8.380 nan 0.000 0.492 444 V N 2.556 122.845 119.914 0.625 0.000 2.823 444 V HA 0.495 4.617 4.120 0.002 0.000 0.312 444 V C -0.485 175.985 176.094 0.628 0.000 1.072 444 V CA -0.895 61.757 62.300 0.587 0.000 0.937 444 V CB 2.368 34.416 31.823 0.376 0.000 1.013 444 V HN 0.417 nan 8.190 nan 0.000 0.430 445 L N 4.473 125.909 121.223 0.355 0.000 2.356 445 L HA 0.787 5.128 4.340 0.002 0.000 0.277 445 L C -0.926 176.089 176.870 0.241 0.000 0.996 445 L CA -0.101 54.799 54.840 0.100 0.000 0.822 445 L CB 1.897 43.608 42.059 -0.580 0.000 1.256 445 L HN 0.452 nan 8.230 nan 0.000 0.413 446 V N 4.122 124.199 119.914 0.273 0.000 2.380 446 V HA 0.558 4.679 4.120 0.002 0.000 0.286 446 V C -0.174 176.045 176.094 0.208 0.000 1.015 446 V CA -0.358 62.114 62.300 0.287 0.000 0.834 446 V CB 1.497 33.567 31.823 0.411 0.000 1.009 446 V HN 0.842 nan 8.190 nan 0.000 0.428 447 T N 1.898 116.537 114.554 0.143 0.000 2.893 447 T HA 0.365 4.716 4.350 0.002 0.000 0.291 447 T C 1.121 175.882 174.700 0.102 0.000 1.028 447 T CA 0.321 62.487 62.100 0.110 0.000 0.995 447 T CB 1.819 70.721 68.868 0.056 0.000 1.051 447 T HN 0.813 nan 8.240 nan 0.000 0.470 448 T N 0.775 115.393 114.554 0.106 0.000 3.118 448 T HA 0.116 4.468 4.350 0.002 0.000 0.260 448 T C 0.947 175.719 174.700 0.120 0.000 1.139 448 T CA 0.202 62.362 62.100 0.101 0.000 1.085 448 T CB -0.473 68.454 68.868 0.099 0.000 0.934 448 T HN 0.575 nan 8.240 nan 0.000 0.518 449 T N 3.305 117.933 114.554 0.123 0.000 2.926 449 T HA 0.146 4.497 4.350 0.002 0.000 0.307 449 T C 0.400 175.166 174.700 0.109 0.000 1.059 449 T CA -0.351 61.827 62.100 0.129 0.000 1.122 449 T CB 0.683 69.600 68.868 0.081 0.000 0.972 449 T HN 0.437 nan 8.240 nan 0.000 0.545 450 Q N 1.141 121.023 119.800 0.137 0.000 2.474 450 Q HA 0.085 4.426 4.340 0.002 0.000 0.256 450 Q C 1.254 177.313 176.000 0.098 0.000 1.048 450 Q CA -0.632 55.265 55.803 0.156 0.000 0.922 450 Q CB 0.423 29.314 28.738 0.254 0.000 1.288 450 Q HN 0.467 nan 8.270 nan 0.000 0.484 451 L N 1.954 123.251 121.223 0.123 0.000 1.955 451 L HA -0.249 4.092 4.340 0.002 0.000 0.213 451 L C 1.797 178.688 176.870 0.036 0.000 1.072 451 L CA 1.859 56.747 54.840 0.079 0.000 0.755 451 L CB -0.526 41.611 42.059 0.129 0.000 0.888 451 L HN 0.735 nan 8.230 nan 0.000 0.432 452 I N -0.228 120.397 120.570 0.092 0.000 2.163 452 I HA -0.197 3.974 4.170 0.002 0.000 0.243 452 I C -0.417 175.565 176.117 -0.225 0.000 1.085 452 I CA 1.750 63.042 61.300 -0.014 0.000 1.347 452 I CB -1.928 36.141 38.000 0.114 0.000 1.044 452 I HN 0.230 nan 8.210 nan 0.000 0.408 453 P HA -0.135 nan 4.420 nan 0.000 0.216 453 P C 1.589 178.688 177.300 -0.335 0.000 1.150 453 P CA 1.937 64.715 63.100 -0.536 0.000 0.837 453 P CB -0.079 31.325 31.700 -0.494 0.000 0.786 454 A N -0.653 122.057 122.820 -0.184 0.000 1.933 454 A HA -0.165 4.156 4.320 0.002 0.000 0.218 454 A C 2.148 179.652 177.584 -0.132 0.000 1.175 454 A CA 1.417 53.370 52.037 -0.140 0.000 0.628 454 A CB -1.625 17.327 19.000 -0.081 0.000 0.814 454 A HN 0.129 nan 8.150 nan 0.000 0.444 455 L N -1.052 120.104 121.223 -0.111 0.000 2.109 455 L HA -0.132 4.210 4.340 0.002 0.000 0.207 455 L C 3.059 179.906 176.870 -0.039 0.000 1.086 455 L CA 0.864 55.687 54.840 -0.029 0.000 0.760 455 L CB -0.584 41.465 42.059 -0.017 0.000 0.910 455 L HN 0.430 nan 8.230 nan 0.000 0.437 456 A N 0.363 123.086 122.820 -0.161 0.000 1.902 456 A HA -0.203 4.119 4.320 0.002 0.000 0.217 456 A C 2.351 179.816 177.584 -0.198 0.000 1.181 456 A CA 1.548 53.452 52.037 -0.222 0.000 0.623 456 A CB -0.294 18.494 19.000 -0.352 0.000 0.818 456 A HN 0.291 nan 8.150 nan 0.000 0.443 457 K N -0.447 119.828 120.400 -0.208 0.000 2.002 457 K HA -0.099 4.223 4.320 0.002 0.000 0.209 457 K C 1.910 178.525 176.600 0.026 0.000 1.048 457 K CA 1.518 57.729 56.287 -0.127 0.000 0.930 457 K CB -0.562 31.798 32.500 -0.232 0.000 0.714 457 K HN 0.273 nan 8.250 nan 0.000 0.438 458 V N 2.155 122.061 119.914 -0.014 0.000 2.324 458 V HA -0.279 3.843 4.120 0.002 0.000 0.250 458 V C 2.295 178.433 176.094 0.074 0.000 1.060 458 V CA 1.734 64.070 62.300 0.059 0.000 1.042 458 V CB -0.455 31.426 31.823 0.097 0.000 0.650 458 V HN 0.284 nan 8.190 nan 0.000 0.450 459 L N -1.080 120.142 121.223 -0.002 0.000 2.027 459 L HA -0.141 4.201 4.340 0.002 0.000 0.206 459 L C 2.344 179.174 176.870 -0.066 0.000 1.074 459 L CA 1.458 56.239 54.840 -0.099 0.000 0.745 459 L CB -0.448 41.496 42.059 -0.192 0.000 0.898 459 L HN 0.279 nan 8.230 nan 0.000 0.433 460 L N -1.674 119.502 121.223 -0.077 0.000 2.275 460 L HA -0.210 4.131 4.340 0.002 0.000 0.215 460 L C 1.539 178.533 176.870 0.206 0.000 1.119 460 L CA 1.050 55.879 54.840 -0.017 0.000 0.790 460 L CB -0.299 41.678 42.059 -0.136 0.000 0.919 460 L HN 0.247 nan 8.230 nan 0.000 0.443 461 Y N -0.153 120.206 120.300 0.098 0.000 2.532 461 Y HA 0.235 4.786 4.550 0.003 0.000 0.283 461 Y C 1.614 177.559 175.900 0.076 0.000 1.181 461 Y CA 0.181 58.326 58.100 0.076 0.000 1.256 461 Y CB 0.128 38.588 38.460 -0.001 0.000 1.112 461 Y HN 0.203 nan 8.280 nan 0.000 0.521 462 G N 0.752 109.682 108.800 0.216 0.000 2.249 462 G HA2 -0.302 3.659 3.960 0.002 0.000 0.273 462 G HA3 -0.302 3.659 3.960 0.002 0.000 0.273 462 G C 0.591 175.539 174.900 0.081 0.000 1.036 462 G CA 0.703 45.886 45.100 0.138 0.000 0.824 462 G HN 0.512 nan 8.290 nan 0.000 0.504 463 L N -0.265 121.021 121.223 0.105 0.000 2.640 463 L HA 0.278 4.620 4.340 0.002 0.000 0.230 463 L C 2.728 179.678 176.870 0.134 0.000 1.123 463 L CA 0.537 55.450 54.840 0.123 0.000 0.900 463 L CB -0.079 42.117 42.059 0.229 0.000 1.146 463 L HN 0.279 nan 8.230 nan 0.000 0.484 464 G N 0.865 109.672 108.800 0.011 0.000 2.469 464 G HA2 -0.317 3.644 3.960 0.002 0.000 0.219 464 G HA3 -0.317 3.644 3.960 0.002 0.000 0.219 464 G C 1.773 176.643 174.900 -0.050 0.000 1.150 464 G CA 1.258 46.270 45.100 -0.146 0.000 0.763 464 G HN 0.500 nan 8.290 nan 0.000 0.561 465 S N -0.326 115.341 115.700 -0.054 0.000 2.402 465 S HA 0.006 4.478 4.470 0.002 0.000 0.229 465 S C 2.155 176.730 174.600 -0.042 0.000 1.021 465 S CA 1.166 59.341 58.200 -0.043 0.000 0.974 465 S CB -0.090 63.076 63.200 -0.055 0.000 0.800 465 S HN 0.152 nan 8.310 nan 0.000 0.484 466 V N -0.306 119.559 119.914 -0.082 0.000 3.052 466 V HA 0.377 4.498 4.120 0.002 0.000 0.254 466 V C -0.295 175.613 176.094 -0.310 0.000 1.100 466 V CA 0.430 62.590 62.300 -0.233 0.000 1.112 466 V CB -0.276 31.318 31.823 -0.381 0.000 0.738 466 V HN 0.516 nan 8.190 nan 0.000 0.469 467 F N 3.107 123.079 119.950 0.037 0.000 2.375 467 F HA 0.481 5.009 4.527 0.002 0.000 0.361 467 F C -2.068 173.828 175.800 0.160 0.000 1.117 467 F CA -2.549 55.504 58.000 0.088 0.000 1.037 467 F CB 1.452 40.504 39.000 0.086 0.000 1.192 467 F HN 0.053 nan 8.300 nan 0.000 0.452 468 P HA 0.056 nan 4.420 nan 0.000 0.271 468 P C 1.094 178.486 177.300 0.153 0.000 1.220 468 P CA 0.117 63.359 63.100 0.236 0.000 0.768 468 P CB 1.510 33.323 31.700 0.189 0.000 0.848 469 I N 2.484 123.050 120.570 -0.008 0.000 2.399 469 I HA -0.292 3.880 4.170 0.002 0.000 0.254 469 I C 1.092 177.026 176.117 -0.305 0.000 1.146 469 I CA 1.649 62.715 61.300 -0.391 0.000 1.412 469 I CB 0.061 37.610 38.000 -0.752 0.000 1.076 469 I HN 0.296 nan 8.210 nan 0.000 0.432 470 E N 0.498 120.635 120.200 -0.106 0.000 2.511 470 E HA -0.079 4.272 4.350 0.002 0.000 0.196 470 E C 0.819 177.510 176.600 0.153 0.000 1.066 470 E CA 0.298 56.695 56.400 -0.005 0.000 0.871 470 E CB -0.241 29.557 29.700 0.164 0.000 0.863 470 E HN 0.463 nan 8.360 nan 0.000 0.520 471 N N -0.125 118.643 118.700 0.114 0.000 2.205 471 N HA 0.095 4.836 4.740 0.002 0.000 0.201 471 N C -0.613 175.049 175.510 0.253 0.000 1.128 471 N CA 0.010 53.262 53.050 0.336 0.000 0.867 471 N CB 0.661 39.412 38.487 0.440 0.000 0.996 471 N HN 0.055 nan 8.380 nan 0.000 0.503 472 I N 1.054 121.562 120.570 -0.103 0.000 2.353 472 I HA 0.254 4.425 4.170 0.002 0.000 0.293 472 I C -0.597 175.388 176.117 -0.220 0.000 0.992 472 I CA -0.760 60.465 61.300 -0.124 0.000 1.268 472 I CB -0.086 37.762 38.000 -0.253 0.000 1.387 472 I HN -0.030 nan 8.210 nan 0.000 0.478 473 Y N 2.745 123.071 120.300 0.042 0.000 2.391 473 Y HA 0.325 4.876 4.550 0.002 0.000 0.341 473 Y C 0.464 176.398 175.900 0.057 0.000 0.965 473 Y CA -0.793 57.362 58.100 0.091 0.000 1.067 473 Y CB 2.075 40.630 38.460 0.159 0.000 1.199 473 Y HN 0.511 nan 8.280 nan 0.000 0.450 474 S N 1.980 117.787 115.700 0.179 0.000 2.420 474 S HA 0.614 5.085 4.470 0.002 0.000 0.313 474 S C 0.459 175.136 174.600 0.129 0.000 1.079 474 S CA -0.273 58.004 58.200 0.127 0.000 1.104 474 S CB 0.306 63.565 63.200 0.098 0.000 0.969 474 S HN 0.813 nan 8.310 nan 0.000 0.471 475 A N 4.242 127.124 122.820 0.103 0.000 2.370 475 A HA 0.207 4.528 4.320 0.002 0.000 0.238 475 A C 1.629 179.244 177.584 0.052 0.000 1.289 475 A CA 0.213 52.284 52.037 0.056 0.000 0.885 475 A CB -0.732 18.265 19.000 -0.003 0.000 0.961 475 A HN 0.831 nan 8.150 nan 0.000 0.499 476 T N -0.073 114.528 114.554 0.078 0.000 2.720 476 T HA -0.169 4.182 4.350 0.002 0.000 0.268 476 T C 1.902 176.642 174.700 0.067 0.000 1.037 476 T CA 1.848 63.997 62.100 0.082 0.000 1.144 476 T CB -0.019 68.914 68.868 0.109 0.000 0.864 476 T HN 0.502 nan 8.240 nan 0.000 0.444 477 K N 1.374 121.815 120.400 0.069 0.000 2.065 477 K HA 0.004 4.326 4.320 0.002 0.000 0.211 477 K C 2.599 179.223 176.600 0.039 0.000 1.025 477 K CA 1.745 58.067 56.287 0.058 0.000 0.948 477 K CB -1.047 31.494 32.500 0.068 0.000 0.798 477 K HN 0.358 nan 8.250 nan 0.000 0.450 478 T N -1.984 112.592 114.554 0.038 0.000 2.881 478 T HA 0.164 4.516 4.350 0.002 0.000 0.270 478 T C 0.978 175.673 174.700 -0.007 0.000 1.068 478 T CA 0.673 62.785 62.100 0.020 0.000 1.131 478 T CB -0.847 68.039 68.868 0.029 0.000 0.871 478 T HN 0.546 nan 8.240 nan 0.000 0.479 479 G N 0.564 109.351 108.800 -0.022 0.000 2.619 479 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 479 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 479 G C 0.091 174.901 174.900 -0.151 0.000 1.256 479 G CA -0.190 44.871 45.100 -0.066 0.000 0.826 479 G HN 0.191 nan 8.290 nan 0.000 0.619 480 K N 0.229 120.473 120.400 -0.261 0.000 2.103 480 K HA -0.043 4.278 4.320 0.002 0.000 0.204 480 K C 2.466 178.545 176.600 -0.868 0.000 1.052 480 K CA 1.780 57.715 56.287 -0.586 0.000 0.945 480 K CB -0.052 32.040 32.500 -0.680 0.000 0.722 480 K HN 0.774 nan 8.250 nan 0.000 0.443 481 E N 0.446 120.344 120.200 -0.505 0.000 2.268 481 E HA -0.104 4.247 4.350 0.002 0.000 0.195 481 E C 1.653 178.163 176.600 -0.150 0.000 0.995 481 E CA 1.092 57.305 56.400 -0.312 0.000 0.836 481 E CB -0.004 29.722 29.700 0.043 0.000 0.763 481 E HN -0.032 nan 8.360 nan 0.000 0.491 482 S N 0.594 116.223 115.700 -0.117 0.000 2.345 482 S HA -0.125 4.347 4.470 0.002 0.000 0.220 482 S C 2.111 176.687 174.600 -0.042 0.000 1.031 482 S CA 1.104 59.288 58.200 -0.028 0.000 0.996 482 S CB -0.396 62.795 63.200 -0.015 0.000 0.882 482 S HN 0.492 nan 8.310 nan 0.000 0.445 483 C N 1.132 120.373 119.300 -0.099 0.000 2.413 483 C HA -0.037 4.425 4.460 0.002 0.000 0.277 483 C C 2.258 177.240 174.990 -0.013 0.000 1.265 483 C CA 0.413 59.390 59.018 -0.068 0.000 1.752 483 C CB -1.715 25.991 27.740 -0.057 0.000 1.998 483 C HN 0.576 nan 8.230 nan 0.000 0.489 484 F N 0.880 120.694 119.950 -0.227 0.000 2.102 484 F HA -0.188 4.340 4.527 0.002 0.000 0.298 484 F C 2.714 178.311 175.800 -0.338 0.000 1.105 484 F CA 1.504 59.308 58.000 -0.326 0.000 1.239 484 F CB -0.496 38.219 39.000 -0.475 0.000 0.991 484 F HN 0.352 nan 8.300 nan 0.000 0.474 485 E N 1.202 121.358 120.200 -0.072 0.000 2.058 485 E HA -0.287 4.064 4.350 0.002 0.000 0.194 485 E C 2.316 178.930 176.600 0.024 0.000 0.997 485 E CA 1.283 57.724 56.400 0.068 0.000 0.801 485 E CB -0.203 29.643 29.700 0.244 0.000 0.746 485 E HN 0.258 nan 8.360 nan 0.000 0.450 486 R N 0.451 120.959 120.500 0.013 0.000 2.105 486 R HA -0.142 4.199 4.340 0.002 0.000 0.239 486 R C 2.348 178.648 176.300 0.001 0.000 1.135 486 R CA 1.670 57.776 56.100 0.010 0.000 0.967 486 R CB -0.297 30.017 30.300 0.023 0.000 0.861 486 R HN 0.287 nan 8.270 nan 0.000 0.442 487 I N 0.295 120.843 120.570 -0.036 0.000 2.315 487 I HA -0.266 3.905 4.170 0.002 0.000 0.248 487 I C 2.404 178.656 176.117 0.226 0.000 1.117 487 I CA 1.248 62.600 61.300 0.088 0.000 1.404 487 I CB -0.110 37.907 38.000 0.028 0.000 1.071 487 I HN 0.291 nan 8.210 nan 0.000 0.419 488 M N -0.385 119.191 119.600 -0.041 0.000 2.175 488 M HA -0.233 4.248 4.480 0.002 0.000 0.264 488 M C 2.353 178.688 176.300 0.058 0.000 1.063 488 M CA 1.629 56.824 55.300 -0.176 0.000 1.119 488 M CB -0.258 32.097 32.600 -0.409 0.000 1.377 488 M HN 0.116 nan 8.290 nan 0.000 0.415 489 Q N 0.285 120.104 119.800 0.030 0.000 2.077 489 Q HA -0.178 4.163 4.340 0.002 0.000 0.206 489 Q C 2.076 178.089 176.000 0.022 0.000 0.989 489 Q CA 1.796 57.617 55.803 0.029 0.000 0.853 489 Q CB -0.228 28.520 28.738 0.017 0.000 0.907 489 Q HN 0.268 nan 8.270 nan 0.000 0.418 490 R N -1.074 119.424 120.500 -0.003 0.000 2.073 490 R HA -0.065 4.277 4.340 0.002 0.000 0.229 490 R C 1.395 177.544 176.300 -0.252 0.000 1.120 490 R CA 1.270 57.267 56.100 -0.172 0.000 0.967 490 R CB -0.109 29.999 30.300 -0.319 0.000 0.862 490 R HN 0.331 nan 8.270 nan 0.000 0.436 491 F N -0.272 119.782 119.950 0.172 0.000 2.749 491 F HA 0.286 4.814 4.527 0.002 0.000 0.300 491 F C 1.169 177.077 175.800 0.180 0.000 1.103 491 F CA 0.564 58.673 58.000 0.181 0.000 1.342 491 F CB 0.533 39.656 39.000 0.205 0.000 1.098 491 F HN 0.244 nan 8.300 nan 0.000 0.586 492 G N 1.147 110.135 108.800 0.312 0.000 2.707 492 G HA2 -0.231 3.730 3.960 0.002 0.000 0.686 492 G HA3 -0.231 3.730 3.960 0.002 0.000 0.686 492 G C 0.498 175.566 174.900 0.279 0.000 1.315 492 G CA -0.342 44.893 45.100 0.224 0.000 0.832 492 G HN 0.403 nan 8.290 nan 0.000 0.573 493 R N -0.227 120.380 120.500 0.178 0.000 2.210 493 R HA 0.256 4.598 4.340 0.002 0.000 0.203 493 R C 1.898 178.294 176.300 0.160 0.000 1.010 493 R CA 1.171 57.372 56.100 0.169 0.000 1.008 493 R CB -0.017 30.340 30.300 0.096 0.000 0.923 493 R HN 0.409 nan 8.270 nan 0.000 0.469 494 K N 1.006 121.480 120.400 0.122 0.000 2.504 494 K HA 0.140 4.462 4.320 0.002 0.000 0.195 494 K C 0.313 176.939 176.600 0.044 0.000 1.036 494 K CA 0.443 56.776 56.287 0.077 0.000 0.984 494 K CB 0.328 32.864 32.500 0.060 0.000 0.788 494 K HN 0.257 nan 8.250 nan 0.000 0.488 495 A N 1.361 124.210 122.820 0.049 0.000 2.316 495 A HA 0.295 4.617 4.320 0.002 0.000 0.284 495 A C -0.119 177.320 177.584 -0.241 0.000 1.115 495 A CA -0.592 51.343 52.037 -0.171 0.000 0.812 495 A CB 0.757 19.534 19.000 -0.372 0.000 1.064 495 A HN 0.069 nan 8.150 nan 0.000 0.489 496 V N 1.187 120.894 119.914 -0.344 0.000 2.333 496 V HA 0.612 4.734 4.120 0.002 0.000 0.274 496 V C -1.185 174.623 176.094 -0.478 0.000 1.028 496 V CA -0.633 61.514 62.300 -0.255 0.000 0.851 496 V CB -0.302 31.413 31.823 -0.180 0.000 1.000 496 V HN 0.588 nan 8.190 nan 0.000 0.456 497 Y N 3.833 124.001 120.300 -0.219 0.000 2.308 497 Y HA 0.666 5.217 4.550 0.002 0.000 0.329 497 Y C 0.419 176.140 175.900 -0.298 0.000 1.111 497 Y CA -0.642 57.285 58.100 -0.289 0.000 1.179 497 Y CB 1.831 40.157 38.460 -0.222 0.000 1.201 497 Y HN 0.565 nan 8.280 nan 0.000 0.483 498 V N 4.375 124.113 119.914 -0.293 0.000 2.376 498 V HA 0.304 4.425 4.120 0.002 0.000 0.287 498 V C -0.550 175.417 176.094 -0.213 0.000 1.015 498 V CA -1.014 61.143 62.300 -0.239 0.000 0.834 498 V CB 1.333 32.952 31.823 -0.341 0.000 1.001 498 V HN 0.508 nan 8.190 nan 0.000 0.428 499 V N 6.707 126.550 119.914 -0.118 0.000 2.385 499 V HA 0.422 4.544 4.120 0.002 0.000 0.269 499 V C 0.040 176.031 176.094 -0.171 0.000 1.043 499 V CA -0.066 62.177 62.300 -0.094 0.000 0.906 499 V CB 1.093 32.970 31.823 0.091 0.000 0.995 499 V HN 0.675 nan 8.190 nan 0.000 0.467 500 I N 4.597 125.016 120.570 -0.251 0.000 2.378 500 I HA 0.849 5.020 4.170 0.002 0.000 0.291 500 I C 0.609 176.684 176.117 -0.069 0.000 0.992 500 I CA -0.025 61.049 61.300 -0.375 0.000 1.154 500 I CB 1.765 39.294 38.000 -0.785 0.000 1.315 500 I HN 0.774 nan 8.210 nan 0.000 0.448 501 G N 4.152 112.919 108.800 -0.055 0.000 2.368 501 G HA2 0.153 4.115 3.960 0.002 0.000 0.293 501 G HA3 0.153 4.115 3.960 0.002 0.000 0.293 501 G C -0.562 174.545 174.900 0.346 0.000 1.467 501 G CA -0.385 44.877 45.100 0.270 0.000 0.804 501 G HN 0.599 nan 8.290 nan 0.000 0.535 502 D N -0.707 119.905 120.400 0.353 0.000 2.388 502 D HA 0.186 4.828 4.640 0.002 0.000 0.208 502 D C 1.122 177.602 176.300 0.301 0.000 1.035 502 D CA 0.722 54.916 54.000 0.324 0.000 0.875 502 D CB 0.585 41.550 40.800 0.274 0.000 0.984 502 D HN 0.693 nan 8.370 nan 0.000 0.508 503 G N 0.886 109.861 108.800 0.291 0.000 2.488 503 G HA2 0.401 4.363 3.960 0.002 0.000 0.318 503 G HA3 0.401 4.363 3.960 0.002 0.000 0.318 503 G C 1.305 176.292 174.900 0.145 0.000 1.188 503 G CA -0.058 45.163 45.100 0.201 0.000 0.944 503 G HN 0.021 nan 8.290 nan 0.000 0.495 504 V N -1.478 118.478 119.914 0.070 0.000 2.358 504 V HA -0.076 4.045 4.120 0.002 0.000 0.246 504 V C 2.194 178.269 176.094 -0.032 0.000 1.047 504 V CA 2.296 64.592 62.300 -0.007 0.000 1.035 504 V CB -0.973 30.850 31.823 0.000 0.000 0.658 504 V HN 0.824 nan 8.190 nan 0.000 0.452 505 E N 1.040 121.245 120.200 0.009 0.000 2.070 505 E HA -0.312 4.039 4.350 0.002 0.000 0.197 505 E C 2.199 178.794 176.600 -0.008 0.000 1.004 505 E CA 2.326 58.720 56.400 -0.010 0.000 0.805 505 E CB -0.160 29.539 29.700 -0.000 0.000 0.744 505 E HN 0.870 nan 8.360 nan 0.000 0.451 506 E N 0.369 120.618 120.200 0.081 0.000 2.058 506 E HA -0.239 4.112 4.350 0.002 0.000 0.194 506 E C 2.149 178.817 176.600 0.113 0.000 0.997 506 E CA 1.372 57.930 56.400 0.263 0.000 0.801 506 E CB -0.200 29.753 29.700 0.422 0.000 0.746 506 E HN 0.338 nan 8.360 nan 0.000 0.450 507 E N 0.777 120.766 120.200 -0.351 0.000 2.072 507 E HA -0.265 4.086 4.350 0.002 0.000 0.191 507 E C 2.240 178.603 176.600 -0.396 0.000 0.985 507 E CA 1.080 56.868 56.400 -1.020 0.000 0.801 507 E CB 0.094 29.066 29.700 -1.213 0.000 0.750 507 E HN 0.065 nan 8.360 nan 0.000 0.452 508 Q N 0.157 119.844 119.800 -0.188 0.000 2.084 508 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 508 Q C 1.981 177.987 176.000 0.010 0.000 0.978 508 Q CA 2.092 57.849 55.803 -0.077 0.000 0.844 508 Q CB -0.778 27.929 28.738 -0.052 0.000 0.898 508 Q HN 0.329 nan 8.270 nan 0.000 0.426 509 G N -0.300 108.534 108.800 0.055 0.000 2.422 509 G HA2 -0.143 3.819 3.960 0.002 0.000 0.218 509 G HA3 -0.143 3.819 3.960 0.002 0.000 0.218 509 G C 1.436 176.528 174.900 0.319 0.000 1.140 509 G CA 0.756 45.951 45.100 0.159 0.000 0.775 509 G HN 0.513 nan 8.290 nan 0.000 0.545 510 A N 0.723 123.695 122.820 0.252 0.000 1.969 510 A HA 0.065 4.387 4.320 0.002 0.000 0.218 510 A C 2.295 179.959 177.584 0.133 0.000 1.169 510 A CA 1.740 53.878 52.037 0.168 0.000 0.635 510 A CB -0.229 18.860 19.000 0.149 0.000 0.810 510 A HN 0.378 nan 8.150 nan 0.000 0.445 511 K N -0.328 120.122 120.400 0.084 0.000 2.001 511 K HA -0.115 4.206 4.320 0.002 0.000 0.208 511 K C 2.077 178.731 176.600 0.091 0.000 1.048 511 K CA 1.487 57.810 56.287 0.060 0.000 0.932 511 K CB -0.188 32.320 32.500 0.013 0.000 0.715 511 K HN 0.211 nan 8.250 nan 0.000 0.437 512 K N 0.675 121.154 120.400 0.133 0.000 2.032 512 K HA -0.188 4.134 4.320 0.002 0.000 0.218 512 K C 1.652 178.276 176.600 0.040 0.000 1.054 512 K CA 1.805 58.150 56.287 0.098 0.000 0.941 512 K CB -0.301 32.308 32.500 0.181 0.000 0.720 512 K HN 0.272 nan 8.250 nan 0.000 0.449 513 H N 0.446 119.536 119.070 0.034 0.000 2.536 513 H HA 0.229 4.786 4.556 0.002 0.000 0.276 513 H C -0.489 174.837 175.328 -0.002 0.000 1.019 513 H CA -0.005 56.048 56.048 0.009 0.000 1.159 513 H CB -0.417 29.347 29.762 0.004 0.000 1.373 513 H HN 0.210 nan 8.280 nan 0.000 0.584 514 N N 0.899 119.664 118.700 0.108 0.000 2.705 514 N HA -0.206 4.536 4.740 0.002 0.000 0.255 514 N C -0.804 174.748 175.510 0.070 0.000 1.008 514 N CA 0.726 53.817 53.050 0.068 0.000 0.742 514 N CB -1.212 37.298 38.487 0.039 0.000 0.906 514 N HN 0.501 nan 8.380 nan 0.000 0.541 515 M N 0.950 120.597 119.600 0.078 0.000 2.205 515 M HA 0.302 4.783 4.480 0.002 0.000 0.344 515 M C -2.000 174.348 176.300 0.079 0.000 1.085 515 M CA -1.652 53.681 55.300 0.056 0.000 1.001 515 M CB 1.729 34.323 32.600 -0.010 0.000 1.626 515 M HN -0.154 nan 8.290 nan 0.000 0.442 516 P HA -0.033 nan 4.420 nan 0.000 0.264 516 P C -1.270 176.120 177.300 0.149 0.000 1.183 516 P CA 0.314 63.465 63.100 0.086 0.000 0.763 516 P CB 0.326 32.051 31.700 0.042 0.000 0.807 517 F N 4.050 124.010 119.950 0.015 0.000 2.469 517 F HA 0.515 5.043 4.527 0.002 0.000 0.332 517 F C -0.931 174.918 175.800 0.082 0.000 1.103 517 F CA -0.658 57.370 58.000 0.046 0.000 0.979 517 F CB 1.114 40.141 39.000 0.045 0.000 1.137 517 F HN 0.315 nan 8.300 nan 0.000 0.463 518 W N 9.226 130.044 121.300 -0.805 0.000 2.336 518 W HA 0.413 5.074 4.660 0.002 0.000 0.315 518 W C -0.987 175.016 176.519 -0.861 0.000 1.016 518 W CA -0.980 56.010 57.345 -0.591 0.000 1.318 518 W CB 1.065 30.292 29.460 -0.387 0.000 1.247 518 W HN 0.591 nan 8.180 nan 0.000 0.414 519 R N 4.597 124.890 120.500 -0.345 0.000 2.390 519 R HA 0.385 4.726 4.340 0.002 0.000 0.291 519 R C -1.035 175.378 176.300 0.189 0.000 1.070 519 R CA -0.346 55.712 56.100 -0.070 0.000 1.014 519 R CB 0.822 31.249 30.300 0.212 0.000 1.007 519 R HN 0.344 nan 8.270 nan 0.000 0.466 520 I N 2.822 123.526 120.570 0.223 0.000 2.355 520 I HA 0.172 4.343 4.170 0.002 0.000 0.288 520 I C 0.162 176.479 176.117 0.333 0.000 0.999 520 I CA 0.430 61.900 61.300 0.284 0.000 1.163 520 I CB 2.062 40.239 38.000 0.295 0.000 1.316 520 I HN 0.646 nan 8.210 nan 0.000 0.454 521 S N 3.014 118.905 115.700 0.319 0.000 2.559 521 S HA 0.248 4.719 4.470 0.002 0.000 0.226 521 S C 0.102 174.977 174.600 0.458 0.000 1.030 521 S CA -0.153 58.249 58.200 0.336 0.000 0.956 521 S CB 0.240 63.578 63.200 0.229 0.000 0.900 521 S HN 0.772 nan 8.310 nan 0.000 0.510 522 C N -0.740 118.818 119.300 0.430 0.000 3.284 522 C HA 0.564 5.025 4.460 0.002 0.000 0.348 522 C C 0.915 175.874 174.990 -0.053 0.000 1.448 522 C CA -0.946 58.347 59.018 0.458 0.000 1.223 522 C CB -0.052 27.944 27.740 0.425 0.000 1.588 522 C HN 0.306 nan 8.230 nan 0.000 0.451 523 H N 0.792 119.702 119.070 -0.267 0.000 2.390 523 H HA 0.022 4.579 4.556 0.002 0.000 0.298 523 H C 2.284 177.452 175.328 -0.266 0.000 1.106 523 H CA 2.729 58.417 56.048 -0.599 0.000 1.297 523 H CB -0.486 28.882 29.762 -0.657 0.000 1.375 523 H HN 0.856 nan 8.280 nan 0.000 0.509 524 A N 1.002 123.858 122.820 0.060 0.000 1.917 524 A HA -0.241 4.081 4.320 0.002 0.000 0.219 524 A C 1.843 179.493 177.584 0.110 0.000 1.182 524 A CA 2.123 54.215 52.037 0.091 0.000 0.633 524 A CB -0.408 18.657 19.000 0.109 0.000 0.819 524 A HN 0.377 nan 8.150 nan 0.000 0.448 525 D N -0.173 120.297 120.400 0.115 0.000 2.178 525 D HA -0.068 4.574 4.640 0.002 0.000 0.202 525 D C 1.861 178.259 176.300 0.163 0.000 0.974 525 D CA 0.879 55.010 54.000 0.218 0.000 0.841 525 D CB -0.270 40.680 40.800 0.251 0.000 0.953 525 D HN 0.489 nan 8.370 nan 0.000 0.478 526 L N 0.508 121.723 121.223 -0.014 0.000 2.217 526 L HA -0.113 4.229 4.340 0.002 0.000 0.211 526 L C 2.348 179.204 176.870 -0.024 0.000 1.107 526 L CA 0.714 55.505 54.840 -0.083 0.000 0.783 526 L CB -0.118 41.810 42.059 -0.218 0.000 0.919 526 L HN -0.075 nan 8.230 nan 0.000 0.442 527 E N 0.880 121.112 120.200 0.054 0.000 2.076 527 E HA -0.138 4.214 4.350 0.002 0.000 0.190 527 E C 2.147 178.816 176.600 0.114 0.000 0.979 527 E CA 1.401 57.848 56.400 0.078 0.000 0.807 527 E CB -0.097 29.668 29.700 0.110 0.000 0.761 527 E HN 0.282 nan 8.360 nan 0.000 0.454 528 A N 0.878 123.814 122.820 0.194 0.000 1.908 528 A HA -0.155 4.167 4.320 0.002 0.000 0.218 528 A C 2.228 179.988 177.584 0.295 0.000 1.181 528 A CA 1.709 53.941 52.037 0.325 0.000 0.627 528 A CB -0.904 18.365 19.000 0.448 0.000 0.818 528 A HN 0.402 nan 8.150 nan 0.000 0.445 529 L N -0.210 121.018 121.223 0.008 0.000 1.994 529 L HA -0.112 4.230 4.340 0.002 0.000 0.208 529 L C 2.466 179.161 176.870 -0.291 0.000 1.071 529 L CA 2.428 56.909 54.840 -0.598 0.000 0.745 529 L CB -0.691 40.796 42.059 -0.954 0.000 0.892 529 L HN 0.462 nan 8.230 nan 0.000 0.431 530 R N -1.399 119.007 120.500 -0.155 0.000 2.091 530 R HA -0.258 4.083 4.340 0.002 0.000 0.238 530 R C 2.452 178.749 176.300 -0.006 0.000 1.136 530 R CA 1.991 58.027 56.100 -0.106 0.000 0.959 530 R CB -0.634 29.617 30.300 -0.082 0.000 0.856 530 R HN 0.680 nan 8.270 nan 0.000 0.437 531 H N -0.693 118.344 119.070 -0.055 0.000 2.319 531 H HA -0.136 4.422 4.556 0.002 0.000 0.299 531 H C 1.866 177.186 175.328 -0.014 0.000 1.092 531 H CA 1.372 57.410 56.048 -0.016 0.000 1.302 531 H CB 0.046 29.827 29.762 0.032 0.000 1.373 531 H HN 0.407 nan 8.280 nan 0.000 0.497 532 A N 0.861 123.709 122.820 0.047 0.000 1.933 532 A HA -0.130 4.191 4.320 0.002 0.000 0.218 532 A C 2.501 180.058 177.584 -0.044 0.000 1.175 532 A CA 1.224 53.254 52.037 -0.012 0.000 0.628 532 A CB -0.741 18.327 19.000 0.113 0.000 0.814 532 A HN 0.449 nan 8.150 nan 0.000 0.444 533 L N -0.749 120.420 121.223 -0.090 0.000 2.131 533 L HA -0.174 4.168 4.340 0.002 0.000 0.210 533 L C 2.611 179.393 176.870 -0.147 0.000 1.092 533 L CA 1.653 56.410 54.840 -0.139 0.000 0.759 533 L CB -0.343 41.585 42.059 -0.219 0.000 0.903 533 L HN 0.609 nan 8.230 nan 0.000 0.435 534 E N 0.564 120.708 120.200 -0.092 0.000 2.285 534 E HA -0.146 4.205 4.350 0.002 0.000 0.194 534 E C 2.069 178.589 176.600 -0.133 0.000 0.997 534 E CA 0.595 56.940 56.400 -0.092 0.000 0.845 534 E CB 0.178 29.886 29.700 0.012 0.000 0.782 534 E HN 0.545 nan 8.360 nan 0.000 0.491 535 L N 0.389 121.556 121.223 -0.093 0.000 2.477 535 L HA 0.202 4.543 4.340 0.002 0.000 0.220 535 L C 1.267 178.065 176.870 -0.119 0.000 1.106 535 L CA 0.125 54.935 54.840 -0.050 0.000 0.851 535 L CB 0.063 42.117 42.059 -0.008 0.000 0.994 535 L HN 0.043 nan 8.230 nan 0.000 0.462 536 E N 0.257 120.306 120.200 -0.251 0.000 2.191 536 E HA 0.247 4.598 4.350 0.002 0.000 0.278 536 E C -1.529 174.809 176.600 -0.437 0.000 0.972 536 E CA -0.657 55.628 56.400 -0.191 0.000 0.804 536 E CB 0.937 30.588 29.700 -0.081 0.000 1.110 536 E HN 0.019 nan 8.360 nan 0.000 0.394 537 Y N 4.211 124.498 120.300 -0.021 0.000 2.376 537 Y HA 0.311 4.863 4.550 0.002 0.000 0.326 537 Y C -0.007 175.851 175.900 -0.069 0.000 0.970 537 Y CA -0.635 57.444 58.100 -0.035 0.000 1.248 537 Y CB 0.844 39.283 38.460 -0.035 0.000 1.117 537 Y HN 0.356 nan 8.280 nan 0.000 0.476 538 L N 0.000 121.229 121.223 0.010 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 538 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502