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 1z3u_1_D DATA FIRST_RESID 280 DATA SEQUENCE SFRDcAEVFK SGHTTNGIYT LTFPNSTEEI KAYcDMEAGG GGWTIIQRRE DATA SEQUENCE DGSVDFQRTW KEYKVGFGNP SGEYWLGNEF VSQLTNQQRY VLKIHLKDWE DATA SEQUENCE GNEAYSLYEH FYLSSEELNY RIHLKGLTGT AGKISSISQP GNDFSTKDGD DATA SEQUENCE NDKCICKcSQ MLTGGWWFDA cGPSNLNGMY YPQRQNTNKA NGIKWAAWKG DATA SEQUENCE SGYSLKATTM MIRPAD 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 280 S HA 0.000 nan 4.470 nan 0.000 0.327 280 S C 0.000 174.158 174.600 -0.736 0.000 1.055 280 S CA 0.000 57.823 58.200 -0.629 0.000 1.107 280 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 281 F N 1.368 121.340 119.950 0.036 0.000 2.551 281 F HA 0.677 5.204 4.527 -0.000 0.000 0.316 281 F C 1.473 177.321 175.800 0.081 0.000 1.089 281 F CA -1.206 56.817 58.000 0.039 0.000 0.915 281 F CB 1.986 40.987 39.000 0.001 0.000 1.186 281 F HN 0.846 nan 8.300 nan 0.000 0.456 282 R N -0.251 120.407 120.500 0.262 0.000 2.276 282 R HA 0.199 4.539 4.340 -0.000 0.000 0.196 282 R C -0.984 175.474 176.300 0.263 0.000 0.961 282 R CA 0.571 56.815 56.100 0.240 0.000 1.024 282 R CB -0.327 30.067 30.300 0.155 0.000 0.940 282 R HN 0.730 nan 8.270 nan 0.000 0.480 283 D N -1.898 118.641 120.400 0.230 0.000 2.639 283 D HA 0.093 4.733 4.640 -0.000 0.000 0.271 283 D C 0.126 176.474 176.300 0.080 0.000 1.254 283 D CA -0.960 53.149 54.000 0.182 0.000 0.810 283 D CB 0.696 41.610 40.800 0.190 0.000 1.351 283 D HN -0.111 nan 8.370 nan 0.000 0.427 284 c N 0.311 118.930 118.600 0.031 0.000 2.419 284 c HA 0.154 4.724 4.570 -0.000 0.000 0.281 284 c C 2.688 176.716 174.090 -0.104 0.000 1.336 284 c CA 1.328 57.599 56.329 -0.097 0.000 1.770 284 c CB -1.578 40.907 42.510 -0.042 0.000 1.929 284 c HN 0.736 nan 8.230 nan 0.000 0.509 285 A N 0.313 123.105 122.820 -0.048 0.000 1.933 285 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 285 A C 2.095 179.667 177.584 -0.021 0.000 1.175 285 A CA 1.825 53.819 52.037 -0.071 0.000 0.628 285 A CB -0.549 18.397 19.000 -0.090 0.000 0.814 285 A HN 0.677 nan 8.150 nan 0.000 0.444 286 E N -0.380 119.819 120.200 -0.002 0.000 2.072 286 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 286 E C 1.874 178.403 176.600 -0.119 0.000 0.985 286 E CA 1.310 57.738 56.400 0.047 0.000 0.801 286 E CB -0.089 29.721 29.700 0.183 0.000 0.750 286 E HN 0.346 nan 8.360 nan 0.000 0.452 287 V N 0.578 120.255 119.914 -0.396 0.000 2.343 287 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 287 V C 1.982 177.825 176.094 -0.419 0.000 1.051 287 V CA 1.746 63.525 62.300 -0.867 0.000 1.036 287 V CB -0.530 30.689 31.823 -1.006 0.000 0.654 287 V HN 0.326 nan 8.190 nan 0.000 0.451 288 F N 0.911 120.656 119.950 -0.343 0.000 2.163 288 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 288 F C 2.378 178.099 175.800 -0.130 0.000 1.094 288 F CA 1.637 59.511 58.000 -0.209 0.000 1.290 288 F CB -0.144 38.742 39.000 -0.188 0.000 1.017 288 F HN -0.029 nan 8.300 nan 0.000 0.483 289 K N 0.012 120.465 120.400 0.089 0.000 2.097 289 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 289 K C 2.215 178.795 176.600 -0.034 0.000 1.049 289 K CA 1.605 57.915 56.287 0.039 0.000 0.933 289 K CB -0.480 32.054 32.500 0.056 0.000 0.717 289 K HN 0.377 nan 8.250 nan 0.000 0.442 290 S N -0.747 114.948 115.700 -0.010 0.000 2.469 290 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 290 S C 1.489 176.081 174.600 -0.014 0.000 0.998 290 S CA 1.122 59.359 58.200 0.061 0.000 0.957 290 S CB 0.059 63.393 63.200 0.224 0.000 0.764 290 S HN 0.496 nan 8.310 nan 0.000 0.514 291 G N -0.172 108.540 108.800 -0.146 0.000 2.480 291 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.193 291 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.193 291 G C -0.283 174.389 174.900 -0.381 0.000 1.004 291 G CA -0.283 44.654 45.100 -0.271 0.000 0.696 291 G HN 0.623 nan 8.290 nan 0.000 0.478 292 H N 1.210 120.106 119.070 -0.289 0.000 2.955 292 H HA 0.544 5.100 4.556 -0.000 0.000 0.290 292 H C 0.920 176.043 175.328 -0.340 0.000 1.047 292 H CA 1.382 57.297 56.048 -0.222 0.000 1.484 292 H CB 1.519 31.189 29.762 -0.152 0.000 1.501 292 H HN 0.098 nan 8.280 nan 0.000 0.521 293 T N 2.140 116.575 114.554 -0.200 0.000 3.252 293 T HA 0.087 4.436 4.350 -0.000 0.000 0.286 293 T C 0.221 174.973 174.700 0.087 0.000 1.013 293 T CA -0.275 61.706 62.100 -0.199 0.000 0.914 293 T CB -0.079 68.558 68.868 -0.385 0.000 1.131 293 T HN 0.649 nan 8.240 nan 0.000 0.529 294 T N 1.484 116.118 114.554 0.134 0.000 2.855 294 T HA 0.495 4.844 4.350 -0.000 0.000 0.281 294 T C 0.045 174.862 174.700 0.194 0.000 1.007 294 T CA -0.753 61.435 62.100 0.147 0.000 1.009 294 T CB 0.612 69.542 68.868 0.103 0.000 0.983 294 T HN 0.187 nan 8.240 nan 0.000 0.455 295 N N 1.950 120.735 118.700 0.143 0.000 2.381 295 N HA 0.551 5.291 4.740 -0.000 0.000 0.241 295 N C 0.496 175.973 175.510 -0.054 0.000 1.279 295 N CA 0.712 53.814 53.050 0.087 0.000 0.896 295 N CB 0.766 39.359 38.487 0.176 0.000 1.118 295 N HN 1.120 nan 8.380 nan 0.000 0.438 296 G N -0.606 107.934 108.800 -0.433 0.000 2.361 296 G HA2 0.072 4.032 3.960 -0.000 0.000 0.305 296 G HA3 0.072 4.032 3.960 -0.000 0.000 0.305 296 G C -1.099 173.450 174.900 -0.585 0.000 1.367 296 G CA -0.964 43.831 45.100 -0.509 0.000 0.951 296 G HN 0.412 nan 8.290 nan 0.000 0.615 297 I N 0.664 120.975 120.570 -0.431 0.000 2.496 297 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 297 I C -0.302 175.607 176.117 -0.347 0.000 1.080 297 I CA -0.020 61.120 61.300 -0.267 0.000 1.404 297 I CB 0.512 38.412 38.000 -0.168 0.000 1.403 297 I HN 0.438 nan 8.210 nan 0.000 0.539 298 Y N 2.827 123.042 120.300 -0.143 0.000 2.545 298 Y HA 0.341 4.891 4.550 -0.000 0.000 0.348 298 Y C 0.183 176.045 175.900 -0.063 0.000 1.002 298 Y CA -0.841 57.196 58.100 -0.104 0.000 1.039 298 Y CB 2.164 40.547 38.460 -0.127 0.000 1.271 298 Y HN 0.327 nan 8.280 nan 0.000 0.467 299 T N 4.480 119.127 114.554 0.156 0.000 2.733 299 T HA 0.538 4.888 4.350 -0.000 0.000 0.294 299 T C -0.404 174.385 174.700 0.150 0.000 0.956 299 T CA -0.470 61.686 62.100 0.094 0.000 0.987 299 T CB -0.232 68.673 68.868 0.061 0.000 0.920 299 T HN 0.285 nan 8.240 nan 0.000 0.470 300 L N 2.911 124.181 121.223 0.080 0.000 2.334 300 L HA 0.779 5.119 4.340 -0.000 0.000 0.270 300 L C 0.750 177.680 176.870 0.102 0.000 1.018 300 L CA -1.063 53.856 54.840 0.132 0.000 0.811 300 L CB 1.771 43.910 42.059 0.132 0.000 1.271 300 L HN 0.594 nan 8.230 nan 0.000 0.443 301 T N -1.876 112.799 114.554 0.201 0.000 2.876 301 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 301 T C -0.373 174.583 174.700 0.426 0.000 1.014 301 T CA -0.580 61.678 62.100 0.263 0.000 0.986 301 T CB 0.760 69.725 68.868 0.161 0.000 1.021 301 T HN 0.206 nan 8.240 nan 0.000 0.458 302 F N 3.365 123.462 119.950 0.245 0.000 2.629 302 F HA 0.163 4.690 4.527 -0.000 0.000 0.377 302 F C -0.758 175.140 175.800 0.163 0.000 1.101 302 F CA -1.279 56.897 58.000 0.293 0.000 1.301 302 F CB 0.059 39.191 39.000 0.219 0.000 1.062 302 F HN 0.540 nan 8.300 nan 0.000 0.583 303 P HA -0.333 nan 4.420 nan 0.000 0.223 303 P C 0.181 177.556 177.300 0.126 0.000 1.073 303 P CA 2.028 65.212 63.100 0.140 0.000 1.008 303 P CB 0.084 31.841 31.700 0.094 0.000 0.760 304 N N -2.432 116.347 118.700 0.132 0.000 2.517 304 N HA 0.145 4.884 4.740 -0.000 0.000 0.285 304 N C -0.179 175.382 175.510 0.085 0.000 1.528 304 N CA 0.105 53.209 53.050 0.089 0.000 0.892 304 N CB 0.577 39.102 38.487 0.064 0.000 1.356 304 N HN 0.239 nan 8.380 nan 0.000 0.495 305 S N -1.818 113.950 115.700 0.113 0.000 2.851 305 S HA 0.395 4.865 4.470 -0.000 0.000 0.317 305 S C 0.862 175.499 174.600 0.061 0.000 1.144 305 S CA -0.321 57.922 58.200 0.073 0.000 0.862 305 S CB 1.946 65.178 63.200 0.055 0.000 1.259 305 S HN -0.091 nan 8.310 nan 0.000 0.564 306 T N -0.524 114.041 114.554 0.018 0.000 3.040 306 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 306 T C 0.531 175.231 174.700 -0.000 0.000 1.064 306 T CA 0.356 62.461 62.100 0.007 0.000 1.110 306 T CB -0.719 68.142 68.868 -0.012 0.000 0.921 306 T HN 0.680 nan 8.240 nan 0.000 0.480 307 E N 1.563 121.729 120.200 -0.057 0.000 2.502 307 E HA 0.007 4.356 4.350 -0.000 0.000 0.261 307 E C -0.456 176.179 176.600 0.057 0.000 0.974 307 E CA 0.455 56.781 56.400 -0.124 0.000 0.936 307 E CB 0.414 29.817 29.700 -0.494 0.000 0.926 307 E HN 0.536 nan 8.360 nan 0.000 0.459 308 E N 3.014 123.244 120.200 0.049 0.000 2.249 308 E HA 0.655 5.004 4.350 -0.000 0.000 0.263 308 E C -0.672 175.970 176.600 0.070 0.000 0.950 308 E CA -0.998 55.455 56.400 0.088 0.000 0.827 308 E CB 2.092 31.811 29.700 0.031 0.000 1.220 308 E HN 0.462 nan 8.360 nan 0.000 0.411 309 I N 0.332 120.876 120.570 -0.043 0.000 2.787 309 I HA 0.253 4.423 4.170 -0.000 0.000 0.294 309 I C -1.751 174.253 176.117 -0.188 0.000 1.365 309 I CA -0.569 60.628 61.300 -0.171 0.000 1.029 309 I CB 1.696 39.405 38.000 -0.485 0.000 1.313 309 I HN 0.310 nan 8.210 nan 0.000 0.431 310 K N 5.792 126.102 120.400 -0.149 0.000 2.213 310 K HA 0.801 5.121 4.320 -0.000 0.000 0.270 310 K C -0.973 175.547 176.600 -0.132 0.000 1.002 310 K CA -0.547 55.669 56.287 -0.118 0.000 0.868 310 K CB 1.882 34.316 32.500 -0.110 0.000 1.093 310 K HN 0.585 nan 8.250 nan 0.000 0.454 311 A N 2.705 125.495 122.820 -0.050 0.000 2.413 311 A HA 0.384 4.704 4.320 -0.000 0.000 0.307 311 A C -1.796 175.862 177.584 0.124 0.000 1.087 311 A CA -0.672 51.399 52.037 0.057 0.000 0.750 311 A CB 0.753 19.830 19.000 0.127 0.000 1.296 311 A HN 0.712 nan 8.150 nan 0.000 0.423 312 Y N 0.730 121.101 120.300 0.118 0.000 2.304 312 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 312 Y C -0.186 175.833 175.900 0.197 0.000 1.123 312 Y CA -0.511 57.677 58.100 0.147 0.000 1.218 312 Y CB 0.799 39.361 38.460 0.170 0.000 1.207 312 Y HN 0.690 nan 8.280 nan 0.000 0.495 313 c N 5.885 124.475 118.600 -0.018 0.000 2.329 313 c HA 0.269 4.839 4.570 -0.000 0.000 0.329 313 c C -0.486 173.711 174.090 0.177 0.000 1.275 313 c CA -0.884 55.509 56.329 0.107 0.000 1.726 313 c CB 0.605 43.077 42.510 -0.063 0.000 2.291 313 c HN 0.753 nan 8.230 nan 0.000 0.514 314 D N 3.346 123.944 120.400 0.329 0.000 2.443 314 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 314 D C 0.516 176.968 176.300 0.254 0.000 1.097 314 D CA -0.283 53.926 54.000 0.348 0.000 0.865 314 D CB 0.743 41.723 40.800 0.300 0.000 1.034 314 D HN 0.358 nan 8.370 nan 0.000 0.511 315 M N 2.037 121.760 119.600 0.204 0.000 2.514 315 M HA 0.132 4.612 4.480 -0.000 0.000 0.258 315 M C 0.946 177.351 176.300 0.175 0.000 1.159 315 M CA 0.399 55.811 55.300 0.186 0.000 1.116 315 M CB -0.141 32.675 32.600 0.361 0.000 1.333 315 M HN 0.358 nan 8.290 nan 0.000 0.487 316 E N 0.885 121.187 120.200 0.170 0.000 2.465 316 E HA 0.357 4.707 4.350 -0.000 0.000 0.191 316 E C 0.049 176.700 176.600 0.085 0.000 1.053 316 E CA -0.235 56.244 56.400 0.131 0.000 0.869 316 E CB 0.487 30.261 29.700 0.122 0.000 0.977 316 E HN 0.285 nan 8.360 nan 0.000 0.483 317 A N -0.092 122.782 122.820 0.090 0.000 2.386 317 A HA 0.590 4.910 4.320 -0.000 0.000 0.311 317 A C 0.715 178.358 177.584 0.098 0.000 1.068 317 A CA -0.191 51.869 52.037 0.038 0.000 0.743 317 A CB 1.008 19.983 19.000 -0.041 0.000 1.258 317 A HN 0.127 nan 8.150 nan 0.000 0.429 318 G N 0.476 109.294 108.800 0.029 0.000 2.422 318 G HA2 0.150 4.110 3.960 -0.000 0.000 0.301 318 G HA3 0.150 4.110 3.960 -0.000 0.000 0.301 318 G C 1.572 176.532 174.900 0.100 0.000 0.981 318 G CA 1.705 46.849 45.100 0.072 0.000 0.994 318 G HN 2.833 nan 8.290 nan 0.000 0.514 319 G N -2.198 106.582 108.800 -0.032 0.000 2.234 319 G HA2 0.335 4.295 3.960 -0.000 0.000 0.235 319 G HA3 0.335 4.295 3.960 -0.000 0.000 0.235 319 G C 1.772 176.371 174.900 -0.503 0.000 0.997 319 G CA 0.628 45.605 45.100 -0.205 0.000 0.623 319 G HN 2.892 nan 8.290 nan 0.000 0.514 320 G N -0.582 108.013 108.800 -0.341 0.000 2.698 320 G HA2 0.408 4.368 3.960 -0.000 0.000 0.233 320 G HA3 0.408 4.368 3.960 -0.000 0.000 0.233 320 G C 1.630 176.017 174.900 -0.856 0.000 1.352 320 G CA 1.616 46.401 45.100 -0.525 0.000 0.879 320 G HN 2.499 nan 8.290 nan 0.000 0.567 321 G N -2.296 106.080 108.800 -0.707 0.000 2.153 321 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.252 321 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.252 321 G C 0.407 175.093 174.900 -0.356 0.000 0.994 321 G CA 1.132 45.936 45.100 -0.492 0.000 0.698 321 G HN 1.455 nan 8.290 nan 0.000 0.521 322 W N 0.615 121.847 121.300 -0.115 0.000 2.322 322 W HA 0.560 5.220 4.660 -0.000 0.000 0.307 322 W C 0.499 177.026 176.519 0.012 0.000 1.220 322 W CA -0.515 56.804 57.345 -0.044 0.000 1.210 322 W CB 1.147 30.577 29.460 -0.051 0.000 1.223 322 W HN 0.022 nan 8.180 nan 0.000 0.511 323 T N 5.537 120.266 114.554 0.291 0.000 2.738 323 T HA 0.372 4.721 4.350 -0.000 0.000 0.298 323 T C 0.143 174.952 174.700 0.181 0.000 0.962 323 T CA -0.543 61.680 62.100 0.205 0.000 0.972 323 T CB 0.217 69.170 68.868 0.142 0.000 0.928 323 T HN 0.130 nan 8.240 nan 0.000 0.474 324 I N 4.776 125.469 120.570 0.205 0.000 2.471 324 I HA 0.176 4.345 4.170 -0.000 0.000 0.286 324 I C 1.562 177.662 176.117 -0.028 0.000 1.079 324 I CA -0.033 61.325 61.300 0.097 0.000 1.398 324 I CB 0.804 38.913 38.000 0.182 0.000 1.403 324 I HN 0.727 nan 8.210 nan 0.000 0.530 325 I N 3.272 123.715 120.570 -0.210 0.000 3.968 325 I HA 0.211 4.380 4.170 -0.000 0.000 0.328 325 I C 0.051 175.766 176.117 -0.669 0.000 1.290 325 I CA -0.023 61.033 61.300 -0.407 0.000 1.163 325 I CB 0.350 38.107 38.000 -0.405 0.000 1.024 325 I HN 0.696 nan 8.210 nan 0.000 0.413 326 Q N 1.278 120.765 119.800 -0.522 0.000 2.666 326 Q HA 0.548 4.888 4.340 -0.000 0.000 0.276 326 Q C -1.078 174.770 176.000 -0.255 0.000 0.952 326 Q CA -0.763 54.812 55.803 -0.380 0.000 0.850 326 Q CB 1.310 30.117 28.738 0.116 0.000 1.512 326 Q HN 0.347 nan 8.270 nan 0.000 0.395 327 R N 1.032 121.438 120.500 -0.157 0.000 2.629 327 R HA 0.743 5.082 4.340 -0.000 0.000 0.266 327 R C -1.397 174.915 176.300 0.019 0.000 1.051 327 R CA -0.676 55.383 56.100 -0.069 0.000 0.895 327 R CB 1.373 31.633 30.300 -0.068 0.000 1.246 327 R HN 0.810 nan 8.270 nan 0.000 0.459 328 R N 2.662 123.150 120.500 -0.020 0.000 2.621 328 R HA 0.265 4.605 4.340 -0.000 0.000 0.284 328 R C -0.449 175.858 176.300 0.012 0.000 0.998 328 R CA -0.635 55.465 56.100 -0.000 0.000 0.895 328 R CB 1.827 32.114 30.300 -0.022 0.000 1.195 328 R HN 1.011 nan 8.270 nan 0.000 0.450 329 E N -0.382 119.812 120.200 -0.009 0.000 2.439 329 E HA 0.077 4.426 4.350 -0.000 0.000 0.185 329 E C -1.167 175.359 176.600 -0.124 0.000 0.959 329 E CA -0.369 56.016 56.400 -0.025 0.000 1.481 329 E CB 0.465 30.133 29.700 -0.055 0.000 2.277 329 E HN 0.440 nan 8.360 nan 0.000 0.950 330 D N -0.999 119.230 120.400 -0.286 0.000 7.133 330 D HA 0.015 4.655 4.640 -0.000 0.000 0.241 330 D C -0.199 175.973 176.300 -0.214 0.000 2.017 330 D CA 1.229 54.922 54.000 -0.512 0.000 1.860 330 D CB -0.596 39.597 40.800 -1.011 0.000 0.718 330 D HN 0.475 nan 8.370 nan 0.000 0.425 331 G N 1.512 110.228 108.800 -0.139 0.000 4.802 331 G HA2 0.355 4.315 3.960 -0.000 0.000 0.238 331 G HA3 0.355 4.315 3.960 -0.000 0.000 0.238 331 G C -0.228 174.661 174.900 -0.019 0.000 0.974 331 G CA 0.477 45.550 45.100 -0.046 0.000 0.798 331 G HN 0.920 nan 8.290 nan 0.000 0.301 332 S N -0.426 115.236 115.700 -0.064 0.000 4.401 332 S HA -0.159 4.310 4.470 -0.000 0.000 0.266 332 S C 1.169 175.816 174.600 0.077 0.000 0.728 332 S CA 0.697 58.900 58.200 0.005 0.000 1.273 332 S CB -0.113 63.079 63.200 -0.012 0.000 2.142 332 S HN 0.512 nan 8.310 nan 0.000 0.362 333 V N 2.252 122.270 119.914 0.173 0.000 3.605 333 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 333 V C 0.336 176.468 176.094 0.063 0.000 1.386 333 V CA 0.606 62.983 62.300 0.129 0.000 1.053 333 V CB -0.198 31.725 31.823 0.167 0.000 0.857 333 V HN 1.047 nan 8.190 nan 0.000 0.436 334 D N -0.079 120.418 120.400 0.162 0.000 5.148 334 D HA -0.226 4.414 4.640 -0.000 0.000 0.234 334 D C -0.302 175.991 176.300 -0.011 0.000 1.348 334 D CA 0.433 54.491 54.000 0.097 0.000 1.228 334 D CB -1.260 39.524 40.800 -0.027 0.000 0.664 334 D HN 0.335 nan 8.370 nan 0.000 0.328 335 F N 1.810 121.805 119.950 0.076 0.000 2.639 335 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 335 F C 1.679 177.525 175.800 0.077 0.000 1.109 335 F CA -0.199 57.880 58.000 0.132 0.000 1.335 335 F CB 0.465 39.649 39.000 0.308 0.000 1.014 335 F HN 0.262 nan 8.300 nan 0.000 0.537 336 Q N 1.710 121.563 119.800 0.087 0.000 3.150 336 Q HA 0.176 4.516 4.340 -0.000 0.000 0.297 336 Q C 0.006 175.982 176.000 -0.040 0.000 1.382 336 Q CA -0.255 55.592 55.803 0.074 0.000 1.059 336 Q CB 0.294 29.063 28.738 0.053 0.000 1.559 336 Q HN 0.132 nan 8.270 nan 0.000 0.548 337 R N 0.062 120.512 120.500 -0.083 0.000 2.797 337 R HA 0.408 4.747 4.340 -0.000 0.000 0.251 337 R C 0.662 177.005 176.300 0.073 0.000 1.107 337 R CA -0.477 55.484 56.100 -0.231 0.000 1.084 337 R CB 0.155 29.907 30.300 -0.914 0.000 1.205 337 R HN 0.291 nan 8.270 nan 0.000 0.515 338 T N -2.813 111.771 114.554 0.051 0.000 2.816 338 T HA 0.061 4.411 4.350 -0.000 0.000 0.282 338 T C 1.122 176.038 174.700 0.361 0.000 0.993 338 T CA -0.751 61.468 62.100 0.199 0.000 0.994 338 T CB 0.868 69.823 68.868 0.146 0.000 1.025 338 T HN 0.660 nan 8.240 nan 0.000 0.529 339 W N 1.492 122.927 121.300 0.226 0.000 2.350 339 W HA -0.116 4.544 4.660 -0.000 0.000 0.289 339 W C 1.590 178.286 176.519 0.294 0.000 1.215 339 W CA 1.315 58.835 57.345 0.293 0.000 1.236 339 W CB -0.162 29.434 29.460 0.227 0.000 1.130 339 W HN 0.787 nan 8.180 nan 0.000 0.541 340 K N 0.214 120.833 120.400 0.366 0.000 2.062 340 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 340 K C 1.845 178.542 176.600 0.162 0.000 1.051 340 K CA 1.602 58.041 56.287 0.253 0.000 0.941 340 K CB -0.353 32.288 32.500 0.234 0.000 0.719 340 K HN 0.142 nan 8.250 nan 0.000 0.440 341 E N -0.098 120.178 120.200 0.126 0.000 2.110 341 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 341 E C 1.648 178.367 176.600 0.198 0.000 0.988 341 E CA 1.234 57.678 56.400 0.073 0.000 0.804 341 E CB -0.069 29.528 29.700 -0.173 0.000 0.745 341 E HN 0.331 nan 8.360 nan 0.000 0.458 342 Y N 0.915 121.296 120.300 0.136 0.000 2.395 342 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 342 Y C 2.324 178.215 175.900 -0.014 0.000 1.123 342 Y CA 0.971 59.122 58.100 0.084 0.000 1.227 342 Y CB 0.141 38.507 38.460 -0.156 0.000 1.012 342 Y HN -0.113 nan 8.280 nan 0.000 0.552 343 K N -0.493 119.910 120.400 0.006 0.000 2.031 343 K HA -0.119 4.200 4.320 -0.000 0.000 0.205 343 K C 2.079 178.728 176.600 0.083 0.000 1.049 343 K CA 1.403 57.651 56.287 -0.066 0.000 0.939 343 K CB -0.376 32.156 32.500 0.052 0.000 0.717 343 K HN 0.192 nan 8.250 nan 0.000 0.438 344 V N -0.140 119.865 119.914 0.152 0.000 2.725 344 V HA 0.200 4.320 4.120 -0.000 0.000 0.247 344 V C 0.447 176.642 176.094 0.168 0.000 1.058 344 V CA 1.361 63.763 62.300 0.170 0.000 1.080 344 V CB 0.090 32.002 31.823 0.148 0.000 0.713 344 V HN 0.703 nan 8.190 nan 0.000 0.465 345 G N -0.124 108.812 108.800 0.227 0.000 2.484 345 G HA2 0.162 4.122 3.960 -0.000 0.000 0.685 345 G HA3 0.162 4.122 3.960 -0.000 0.000 0.685 345 G C -0.940 174.105 174.900 0.242 0.000 1.294 345 G CA -0.354 44.860 45.100 0.191 0.000 0.879 345 G HN 1.270 nan 8.290 nan 0.000 0.646 346 F N -1.468 118.517 119.950 0.059 0.000 2.817 346 F HA 0.907 5.433 4.527 -0.000 0.000 0.317 346 F C 0.682 176.487 175.800 0.008 0.000 1.168 346 F CA -0.162 57.814 58.000 -0.040 0.000 0.911 346 F CB 0.987 39.872 39.000 -0.192 0.000 1.337 346 F HN 2.546 nan 8.300 nan 0.000 0.464 347 G N 1.227 110.152 108.800 0.208 0.000 2.728 347 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.294 347 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.294 347 G C -1.785 173.154 174.900 0.066 0.000 1.342 347 G CA -0.460 44.721 45.100 0.135 0.000 0.866 347 G HN 1.174 nan 8.290 nan 0.000 0.534 348 N N 0.714 119.445 118.700 0.050 0.000 2.408 348 N HA 0.506 5.246 4.740 -0.000 0.000 0.280 348 N C -1.326 174.064 175.510 -0.201 0.000 1.002 348 N CA -1.935 51.082 53.050 -0.055 0.000 0.907 348 N CB 2.051 40.529 38.487 -0.015 0.000 1.161 348 N HN 0.074 nan 8.380 nan 0.000 0.488 349 P HA -0.122 nan 4.420 nan 0.000 0.220 349 P C 0.874 178.023 177.300 -0.250 0.000 1.144 349 P CA 1.275 63.876 63.100 -0.833 0.000 0.800 349 P CB 0.258 31.640 31.700 -0.530 0.000 0.772 350 S N -3.110 112.550 115.700 -0.067 0.000 2.556 350 S HA 0.330 4.800 4.470 -0.000 0.000 0.216 350 S C 1.187 175.813 174.600 0.043 0.000 0.970 350 S CA 0.328 58.569 58.200 0.068 0.000 0.912 350 S CB -0.205 63.028 63.200 0.054 0.000 0.790 350 S HN 0.184 nan 8.310 nan 0.000 0.504 351 G N 0.731 109.564 108.800 0.055 0.000 3.377 351 G HA2 0.478 4.437 3.960 -0.000 0.000 0.182 351 G HA3 0.478 4.437 3.960 -0.000 0.000 0.182 351 G C -1.237 173.770 174.900 0.178 0.000 1.166 351 G CA -0.671 44.475 45.100 0.077 0.000 0.771 351 G HN 0.352 nan 8.290 nan 0.000 0.701 352 E N 0.293 120.613 120.200 0.200 0.000 2.249 352 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 352 E C -1.289 175.566 176.600 0.424 0.000 1.016 352 E CA -0.226 56.360 56.400 0.310 0.000 0.830 352 E CB 1.562 31.455 29.700 0.322 0.000 1.081 352 E HN 0.511 nan 8.360 nan 0.000 0.395 353 Y N 0.070 120.501 120.300 0.218 0.000 2.779 353 Y HA 0.445 4.995 4.550 -0.000 0.000 0.340 353 Y C -2.164 173.769 175.900 0.054 0.000 1.252 353 Y CA -1.490 56.617 58.100 0.011 0.000 1.072 353 Y CB 1.075 39.502 38.460 -0.054 0.000 1.343 353 Y HN 0.616 nan 8.280 nan 0.000 0.450 354 W N 5.104 126.040 121.300 -0.606 0.000 2.499 354 W HA 0.375 5.035 4.660 -0.000 0.000 0.320 354 W C -0.384 175.936 176.519 -0.332 0.000 1.010 354 W CA -0.978 56.004 57.345 -0.606 0.000 1.267 354 W CB 2.156 30.977 29.460 -1.064 0.000 1.316 354 W HN 0.906 nan 8.180 nan 0.000 0.431 355 L N 5.334 126.211 121.223 -0.576 0.000 1.990 355 L HA 0.119 4.459 4.340 -0.000 0.000 0.213 355 L C 0.872 177.613 176.870 -0.215 0.000 1.072 355 L CA 2.957 57.670 54.840 -0.212 0.000 0.755 355 L CB -0.730 41.225 42.059 -0.173 0.000 0.889 355 L HN 0.656 nan 8.230 nan 0.000 0.432 356 G N -1.817 106.719 108.800 -0.440 0.000 2.621 356 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.355 356 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.355 356 G C -0.043 174.762 174.900 -0.159 0.000 1.509 356 G CA -0.094 44.947 45.100 -0.098 0.000 1.000 356 G HN 0.108 nan 8.290 nan 0.000 0.646 357 N N 0.715 119.305 118.700 -0.184 0.000 2.069 357 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 357 N C 2.000 177.166 175.510 -0.574 0.000 1.031 357 N CA 1.674 54.377 53.050 -0.578 0.000 0.852 357 N CB -0.037 37.672 38.487 -1.297 0.000 1.018 357 N HN 0.751 nan 8.380 nan 0.000 0.423 358 E N 0.544 120.547 120.200 -0.328 0.000 2.085 358 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 358 E C 1.784 178.416 176.600 0.053 0.000 0.994 358 E CA 0.847 57.278 56.400 0.051 0.000 0.801 358 E CB -0.509 29.379 29.700 0.312 0.000 0.743 358 E HN 0.337 nan 8.360 nan 0.000 0.453 359 F N -0.038 119.786 119.950 -0.209 0.000 2.113 359 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 359 F C 2.041 177.610 175.800 -0.385 0.000 1.103 359 F CA 1.312 58.970 58.000 -0.570 0.000 1.248 359 F CB -0.487 38.106 39.000 -0.679 0.000 0.999 359 F HN -0.051 nan 8.300 nan 0.000 0.475 360 V N -0.679 119.011 119.914 -0.374 0.000 2.407 360 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 360 V C 2.663 178.545 176.094 -0.354 0.000 1.055 360 V CA 1.921 63.971 62.300 -0.416 0.000 1.049 360 V CB -0.952 30.733 31.823 -0.230 0.000 0.662 360 V HN 0.506 nan 8.190 nan 0.000 0.455 361 S N -0.707 114.861 115.700 -0.221 0.000 2.356 361 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 361 S C 2.043 176.590 174.600 -0.087 0.000 1.032 361 S CA 1.831 59.988 58.200 -0.071 0.000 1.005 361 S CB -0.187 63.109 63.200 0.161 0.000 0.867 361 S HN 0.704 nan 8.310 nan 0.000 0.449 362 Q N 0.317 120.041 119.800 -0.127 0.000 2.084 362 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 362 Q C 2.342 178.233 176.000 -0.181 0.000 0.978 362 Q CA 1.364 57.107 55.803 -0.100 0.000 0.844 362 Q CB -0.332 28.379 28.738 -0.046 0.000 0.898 362 Q HN 0.511 nan 8.270 nan 0.000 0.426 363 L N 0.584 121.574 121.223 -0.388 0.000 1.976 363 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 363 L C 2.717 179.526 176.870 -0.101 0.000 1.071 363 L CA 1.817 56.456 54.840 -0.336 0.000 0.746 363 L CB -1.033 40.613 42.059 -0.689 0.000 0.890 363 L HN 0.405 nan 8.230 nan 0.000 0.432 364 T N -4.210 110.211 114.554 -0.221 0.000 3.098 364 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 364 T C 1.192 175.886 174.700 -0.010 0.000 1.145 364 T CA 1.312 63.392 62.100 -0.033 0.000 1.092 364 T CB -0.485 68.238 68.868 -0.242 0.000 0.908 364 T HN 0.292 nan 8.240 nan 0.000 0.526 365 N N 0.073 118.745 118.700 -0.046 0.000 2.236 365 N HA 0.212 4.952 4.740 -0.000 0.000 0.196 365 N C 1.616 177.093 175.510 -0.055 0.000 1.114 365 N CA -0.113 52.886 53.050 -0.085 0.000 0.859 365 N CB 0.216 38.680 38.487 -0.040 0.000 0.982 365 N HN 0.483 nan 8.380 nan 0.000 0.493 366 Q N 0.286 120.084 119.800 -0.004 0.000 2.394 366 Q HA 0.115 4.454 4.340 -0.000 0.000 0.218 366 Q C -0.296 175.698 176.000 -0.009 0.000 0.907 366 Q CA 0.378 56.183 55.803 0.002 0.000 0.919 366 Q CB 0.522 29.275 28.738 0.024 0.000 1.051 366 Q HN 0.348 nan 8.270 nan 0.000 0.538 367 Q N -1.134 118.675 119.800 0.014 0.000 2.575 367 Q HA 0.396 4.735 4.340 -0.000 0.000 0.290 367 Q C -1.289 174.661 176.000 -0.085 0.000 0.963 367 Q CA -1.101 54.653 55.803 -0.082 0.000 0.783 367 Q CB 0.775 29.412 28.738 -0.169 0.000 1.467 367 Q HN -0.129 nan 8.270 nan 0.000 0.402 368 R N 1.479 121.910 120.500 -0.116 0.000 2.458 368 R HA 0.173 4.513 4.340 -0.000 0.000 0.303 368 R C -1.165 175.072 176.300 -0.105 0.000 1.013 368 R CA 0.489 56.588 56.100 -0.002 0.000 1.026 368 R CB -0.273 29.998 30.300 -0.047 0.000 0.948 368 R HN 0.527 nan 8.270 nan 0.000 0.417 369 Y N 0.462 120.864 120.300 0.170 0.000 2.485 369 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 369 Y C 0.317 176.366 175.900 0.248 0.000 0.998 369 Y CA -0.655 57.541 58.100 0.159 0.000 1.059 369 Y CB 2.001 40.550 38.460 0.149 0.000 1.234 369 Y HN 0.235 nan 8.280 nan 0.000 0.461 370 V N 4.369 124.525 119.914 0.404 0.000 2.834 370 V HA 0.593 4.712 4.120 -0.000 0.000 0.313 370 V C -1.310 175.004 176.094 0.366 0.000 1.060 370 V CA -0.730 61.788 62.300 0.362 0.000 0.989 370 V CB 1.768 33.766 31.823 0.292 0.000 1.041 370 V HN 0.616 nan 8.190 nan 0.000 0.459 371 L N 5.325 126.708 121.223 0.266 0.000 2.362 371 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 371 L C -0.649 176.277 176.870 0.093 0.000 0.998 371 L CA -0.132 54.715 54.840 0.011 0.000 0.820 371 L CB 1.507 43.304 42.059 -0.437 0.000 1.270 371 L HN 0.710 nan 8.230 nan 0.000 0.415 372 K N 5.774 126.148 120.400 -0.043 0.000 2.376 372 K HA 0.590 4.910 4.320 -0.000 0.000 0.257 372 K C -1.483 174.995 176.600 -0.203 0.000 0.939 372 K CA -0.639 55.557 56.287 -0.151 0.000 0.809 372 K CB 1.122 33.315 32.500 -0.512 0.000 1.121 372 K HN 0.598 nan 8.250 nan 0.000 0.425 373 I N 4.464 124.939 120.570 -0.158 0.000 2.330 373 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 373 I C -0.258 175.722 176.117 -0.228 0.000 1.001 373 I CA -0.452 60.697 61.300 -0.252 0.000 1.193 373 I CB 1.079 38.810 38.000 -0.448 0.000 1.345 373 I HN 0.704 nan 8.210 nan 0.000 0.461 374 H N 7.291 126.160 119.070 -0.336 0.000 2.476 374 H HA 0.655 5.211 4.556 -0.000 0.000 0.328 374 H C -1.308 173.831 175.328 -0.316 0.000 1.073 374 H CA -0.693 55.166 56.048 -0.315 0.000 1.229 374 H CB 1.643 31.226 29.762 -0.299 0.000 1.432 374 H HN 0.465 nan 8.280 nan 0.000 0.477 375 L N 4.343 125.265 121.223 -0.502 0.000 2.354 375 L HA 0.472 4.811 4.340 -0.000 0.000 0.269 375 L C -0.646 175.995 176.870 -0.382 0.000 1.005 375 L CA -0.836 53.752 54.840 -0.420 0.000 0.819 375 L CB 2.330 44.179 42.059 -0.351 0.000 1.311 375 L HN 0.465 nan 8.230 nan 0.000 0.423 376 K N 1.484 121.800 120.400 -0.140 0.000 2.471 376 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 376 K C -1.461 175.162 176.600 0.038 0.000 0.938 376 K CA -0.610 55.638 56.287 -0.064 0.000 0.796 376 K CB 1.824 34.198 32.500 -0.211 0.000 1.161 376 K HN 0.700 nan 8.250 nan 0.000 0.425 377 D N 1.593 122.069 120.400 0.128 0.000 2.539 377 D HA 0.160 4.800 4.640 -0.000 0.000 0.276 377 D C 0.295 176.551 176.300 -0.073 0.000 1.206 377 D CA -0.401 53.634 54.000 0.058 0.000 1.081 377 D CB 0.200 40.948 40.800 -0.086 0.000 1.142 377 D HN 0.586 nan 8.370 nan 0.000 0.595 378 W N -1.202 120.216 121.300 0.197 0.000 3.139 378 W HA 0.210 4.870 4.660 -0.000 0.000 0.260 378 W C 1.330 177.901 176.519 0.087 0.000 1.312 378 W CA -0.102 57.313 57.345 0.118 0.000 1.606 378 W CB 0.146 29.654 29.460 0.081 0.000 1.118 378 W HN 0.348 nan 8.180 nan 0.000 0.675 379 E N -0.521 119.826 120.200 0.245 0.000 2.447 379 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 379 E C 1.813 178.474 176.600 0.102 0.000 1.028 379 E CA 0.901 57.392 56.400 0.151 0.000 0.876 379 E CB 0.049 29.807 29.700 0.095 0.000 0.885 379 E HN 0.079 nan 8.360 nan 0.000 0.500 380 G N 0.495 109.349 108.800 0.088 0.000 2.143 380 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.175 380 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.175 380 G C -0.204 174.741 174.900 0.075 0.000 1.004 380 G CA -0.433 44.705 45.100 0.064 0.000 0.671 380 G HN 0.113 nan 8.290 nan 0.000 0.512 381 N N 0.396 119.166 118.700 0.117 0.000 2.477 381 N HA 0.644 5.384 4.740 -0.000 0.000 0.284 381 N C -0.513 175.143 175.510 0.244 0.000 1.182 381 N CA -0.222 52.949 53.050 0.203 0.000 0.949 381 N CB 1.860 40.526 38.487 0.297 0.000 1.204 381 N HN 0.436 nan 8.380 nan 0.000 0.526 382 E N -0.434 119.855 120.200 0.149 0.000 2.321 382 E HA 0.667 5.017 4.350 -0.000 0.000 0.278 382 E C -1.710 174.726 176.600 -0.273 0.000 0.902 382 E CA -0.647 55.691 56.400 -0.104 0.000 0.758 382 E CB 1.977 31.625 29.700 -0.086 0.000 1.213 382 E HN 0.697 nan 8.360 nan 0.000 0.426 383 A N 2.249 124.653 122.820 -0.693 0.000 2.583 383 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 383 A C -1.992 175.353 177.584 -0.399 0.000 1.151 383 A CA -0.648 50.992 52.037 -0.661 0.000 0.695 383 A CB 1.057 19.214 19.000 -1.405 0.000 1.290 383 A HN 0.612 nan 8.150 nan 0.000 0.419 384 Y N -1.721 118.320 120.300 -0.433 0.000 2.597 384 Y HA 0.833 5.383 4.550 -0.000 0.000 0.340 384 Y C -0.706 175.019 175.900 -0.292 0.000 1.097 384 Y CA -1.070 56.827 58.100 -0.337 0.000 1.037 384 Y CB 1.127 39.433 38.460 -0.256 0.000 1.305 384 Y HN 0.516 nan 8.280 nan 0.000 0.463 385 S N 2.360 117.862 115.700 -0.330 0.000 2.500 385 S HA 0.708 5.178 4.470 -0.000 0.000 0.301 385 S C -1.823 172.691 174.600 -0.144 0.000 1.092 385 S CA -0.613 57.398 58.200 -0.316 0.000 1.030 385 S CB 1.568 64.713 63.200 -0.091 0.000 1.031 385 S HN 0.765 nan 8.310 nan 0.000 0.483 386 L N 3.616 124.727 121.223 -0.187 0.000 2.406 386 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 386 L C -2.066 174.732 176.870 -0.119 0.000 0.980 386 L CA -0.351 54.486 54.840 -0.006 0.000 0.831 386 L CB 0.846 43.015 42.059 0.184 0.000 1.253 386 L HN 0.648 nan 8.230 nan 0.000 0.406 387 Y N 3.506 123.870 120.300 0.106 0.000 2.331 387 Y HA 0.322 4.871 4.550 -0.000 0.000 0.338 387 Y C 1.216 177.218 175.900 0.169 0.000 0.976 387 Y CA -0.385 57.792 58.100 0.128 0.000 1.137 387 Y CB 1.512 40.045 38.460 0.121 0.000 1.172 387 Y HN 0.690 nan 8.280 nan 0.000 0.478 388 E N 0.899 121.272 120.200 0.287 0.000 2.171 388 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 388 E C -0.117 176.687 176.600 0.341 0.000 0.997 388 E CA 1.344 57.894 56.400 0.250 0.000 0.810 388 E CB 0.032 29.839 29.700 0.179 0.000 0.738 388 E HN 0.452 nan 8.360 nan 0.000 0.467 389 H N -1.518 117.706 119.070 0.257 0.000 2.759 389 H HA 0.425 4.981 4.556 -0.000 0.000 0.354 389 H C -1.877 173.656 175.328 0.342 0.000 1.074 389 H CA -1.264 54.941 56.048 0.262 0.000 1.226 389 H CB 0.747 30.629 29.762 0.200 0.000 1.648 389 H HN -0.036 nan 8.280 nan 0.000 0.529 390 F N 7.055 126.876 119.950 -0.214 0.000 2.596 390 F HA 0.541 5.068 4.527 -0.000 0.000 0.311 390 F C -2.320 173.389 175.800 -0.150 0.000 1.116 390 F CA -0.579 57.285 58.000 -0.228 0.000 0.957 390 F CB 1.143 40.062 39.000 -0.136 0.000 1.250 390 F HN 0.571 nan 8.300 nan 0.000 0.444 391 Y N 4.392 123.932 120.300 -1.268 0.000 2.620 391 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 391 Y C -2.721 172.738 175.900 -0.736 0.000 1.173 391 Y CA -1.638 55.828 58.100 -1.058 0.000 1.076 391 Y CB 0.673 38.817 38.460 -0.526 0.000 1.336 391 Y HN 0.602 nan 8.280 nan 0.000 0.459 392 L N 2.672 123.643 121.223 -0.420 0.000 2.334 392 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 392 L C 0.376 177.345 176.870 0.166 0.000 1.014 392 L CA -0.304 54.456 54.840 -0.132 0.000 0.815 392 L CB 1.936 43.985 42.059 -0.018 0.000 1.268 392 L HN 0.920 nan 8.230 nan 0.000 0.428 393 S N 0.085 115.940 115.700 0.258 0.000 2.640 393 S HA 0.408 4.878 4.470 -0.000 0.000 0.262 393 S C 0.342 175.093 174.600 0.251 0.000 1.232 393 S CA -0.461 57.904 58.200 0.276 0.000 0.988 393 S CB 0.791 64.167 63.200 0.293 0.000 1.034 393 S HN 0.775 nan 8.310 nan 0.000 0.569 394 S N -0.024 115.770 115.700 0.157 0.000 2.626 394 S HA 0.153 4.622 4.470 -0.000 0.000 0.257 394 S C 0.954 175.448 174.600 -0.177 0.000 1.288 394 S CA -0.361 57.900 58.200 0.101 0.000 0.980 394 S CB 0.158 63.408 63.200 0.083 0.000 0.975 394 S HN 0.809 nan 8.310 nan 0.000 0.577 395 E N -0.092 119.920 120.200 -0.313 0.000 2.274 395 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 395 E C 1.248 177.745 176.600 -0.171 0.000 0.996 395 E CA 0.808 56.862 56.400 -0.577 0.000 0.840 395 E CB -0.114 29.498 29.700 -0.147 0.000 0.772 395 E HN 0.702 nan 8.360 nan 0.000 0.491 396 E N -0.108 120.053 120.200 -0.065 0.000 2.347 396 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 396 E C 0.987 177.582 176.600 -0.008 0.000 1.008 396 E CA 0.635 57.024 56.400 -0.018 0.000 0.852 396 E CB 0.170 29.876 29.700 0.011 0.000 0.783 396 E HN 0.298 nan 8.360 nan 0.000 0.505 397 L N 0.410 121.632 121.223 -0.002 0.000 2.910 397 L HA 0.232 4.571 4.340 -0.000 0.000 0.252 397 L C -0.218 176.704 176.870 0.087 0.000 1.195 397 L CA -0.305 54.565 54.840 0.051 0.000 1.003 397 L CB -0.042 42.073 42.059 0.094 0.000 1.328 397 L HN -0.000 nan 8.230 nan 0.000 0.540 398 N N -0.065 118.672 118.700 0.061 0.000 2.725 398 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 398 N C -0.525 175.260 175.510 0.458 0.000 1.103 398 N CA 0.835 54.058 53.050 0.289 0.000 0.707 398 N CB -1.527 37.122 38.487 0.269 0.000 1.043 398 N HN 0.375 nan 8.380 nan 0.000 0.553 399 Y N -2.208 118.323 120.300 0.384 0.000 3.305 399 Y HA -0.287 4.262 4.550 -0.000 0.000 0.212 399 Y C 1.116 177.230 175.900 0.357 0.000 1.248 399 Y CA 0.974 59.253 58.100 0.298 0.000 1.359 399 Y CB -2.178 36.390 38.460 0.181 0.000 1.407 399 Y HN 0.325 nan 8.280 nan 0.000 0.572 400 R N 1.239 121.924 120.500 0.308 0.000 2.538 400 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 400 R C 0.475 176.582 176.300 -0.321 0.000 1.009 400 R CA -0.122 56.029 56.100 0.084 0.000 1.063 400 R CB 0.270 30.551 30.300 -0.031 0.000 0.945 400 R HN 0.513 nan 8.270 nan 0.000 0.414 401 I N 4.226 124.460 120.570 -0.560 0.000 2.581 401 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 401 I C -0.501 174.954 176.117 -1.102 0.000 1.047 401 I CA -0.299 60.419 61.300 -0.970 0.000 1.374 401 I CB 0.459 37.553 38.000 -1.509 0.000 1.423 401 I HN 0.708 nan 8.210 nan 0.000 0.549 402 H N 7.984 126.600 119.070 -0.757 0.000 2.823 402 H HA 0.454 5.010 4.556 -0.000 0.000 0.332 402 H C -1.192 173.859 175.328 -0.461 0.000 0.980 402 H CA -0.513 55.118 56.048 -0.695 0.000 1.286 402 H CB 1.403 30.342 29.762 -1.371 0.000 1.541 402 H HN 0.433 nan 8.280 nan 0.000 0.521 403 L N 2.893 124.014 121.223 -0.170 0.000 2.381 403 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 403 L C -0.375 176.577 176.870 0.137 0.000 0.997 403 L CA -0.655 54.143 54.840 -0.070 0.000 0.818 403 L CB 2.271 44.132 42.059 -0.329 0.000 1.310 403 L HN 0.372 nan 8.230 nan 0.000 0.416 404 K N 0.990 121.556 120.400 0.277 0.000 2.542 404 K HA 0.560 4.880 4.320 -0.000 0.000 0.259 404 K C -0.478 176.304 176.600 0.303 0.000 0.932 404 K CA -0.715 55.741 56.287 0.283 0.000 0.820 404 K CB 2.222 34.887 32.500 0.275 0.000 1.345 404 K HN 0.776 nan 8.250 nan 0.000 0.432 405 G N 2.051 110.980 108.800 0.214 0.000 2.473 405 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.289 405 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.289 405 G C -0.730 174.227 174.900 0.096 0.000 1.084 405 G CA -0.212 44.977 45.100 0.148 0.000 1.215 405 G HN 0.401 nan 8.290 nan 0.000 0.527 406 L N 2.062 123.296 121.223 0.018 0.000 2.349 406 L HA 0.862 5.201 4.340 -0.000 0.000 0.275 406 L C 0.849 177.639 176.870 -0.134 0.000 1.115 406 L CA 0.863 55.589 54.840 -0.190 0.000 0.820 406 L CB 1.273 43.178 42.059 -0.256 0.000 1.135 406 L HN 0.741 nan 8.230 nan 0.000 0.445 407 T N 1.295 115.744 114.554 -0.176 0.000 2.804 407 T HA 0.985 5.335 4.350 -0.000 0.000 0.290 407 T C -0.072 174.466 174.700 -0.270 0.000 1.099 407 T CA -0.440 61.582 62.100 -0.130 0.000 1.011 407 T CB 1.249 70.102 68.868 -0.025 0.000 1.291 407 T HN 1.420 nan 8.240 nan 0.000 0.523 408 G N -0.076 108.522 108.800 -0.338 0.000 2.408 408 G HA2 0.242 4.202 3.960 -0.000 0.000 0.682 408 G HA3 0.242 4.202 3.960 -0.000 0.000 0.682 408 G C 0.237 174.789 174.900 -0.580 0.000 1.303 408 G CA 0.401 44.995 45.100 -0.843 0.000 0.966 408 G HN 1.709 nan 8.290 nan 0.000 0.560 409 T N -2.552 111.560 114.554 -0.736 0.000 3.069 409 T HA 0.577 4.926 4.350 -0.000 0.000 0.252 409 T C 1.374 175.866 174.700 -0.346 0.000 1.053 409 T CA 1.373 63.251 62.100 -0.370 0.000 0.964 409 T CB 0.823 69.536 68.868 -0.259 0.000 1.005 409 T HN 1.983 nan 8.240 nan 0.000 0.532 410 A N 0.977 123.557 122.820 -0.401 0.000 2.833 410 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 410 A C 0.943 178.631 177.584 0.174 0.000 1.338 410 A CA -0.155 51.758 52.037 -0.206 0.000 0.959 410 A CB -0.858 17.951 19.000 -0.319 0.000 1.094 410 A HN 1.196 nan 8.150 nan 0.000 0.569 411 G N -0.329 108.515 108.800 0.074 0.000 2.627 411 G HA2 0.027 3.987 3.960 -0.000 0.000 0.680 411 G HA3 0.027 3.987 3.960 -0.000 0.000 0.680 411 G C 0.040 174.942 174.900 0.002 0.000 1.341 411 G CA -0.641 44.509 45.100 0.084 0.000 0.835 411 G HN -0.018 nan 8.290 nan 0.000 0.643 412 K N -0.066 120.336 120.400 0.003 0.000 2.418 412 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 412 K C 0.892 177.485 176.600 -0.012 0.000 1.035 412 K CA 0.426 56.704 56.287 -0.014 0.000 1.003 412 K CB 0.292 32.790 32.500 -0.003 0.000 0.793 412 K HN 0.478 nan 8.250 nan 0.000 0.494 413 I N 0.138 120.706 120.570 -0.002 0.000 2.722 413 I HA 0.074 4.244 4.170 -0.000 0.000 0.295 413 I C -0.533 175.591 176.117 0.012 0.000 1.161 413 I CA -0.779 60.525 61.300 0.007 0.000 1.032 413 I CB 2.287 40.291 38.000 0.007 0.000 1.244 413 I HN -0.187 nan 8.210 nan 0.000 0.421 414 S N 3.618 119.356 115.700 0.063 0.000 2.673 414 S HA 0.006 4.476 4.470 -0.000 0.000 0.308 414 S C 1.140 175.714 174.600 -0.043 0.000 1.246 414 S CA 0.354 58.642 58.200 0.145 0.000 1.077 414 S CB 0.252 63.647 63.200 0.325 0.000 0.814 414 S HN 0.624 nan 8.310 nan 0.000 0.503 415 S N 4.265 119.766 115.700 -0.332 0.000 2.607 415 S HA 0.213 4.683 4.470 -0.000 0.000 0.224 415 S C 0.485 174.871 174.600 -0.356 0.000 0.969 415 S CA 0.095 57.885 58.200 -0.684 0.000 0.927 415 S CB -0.235 61.836 63.200 -1.882 0.000 0.772 415 S HN 0.710 nan 8.310 nan 0.000 0.533 416 I N 2.211 122.725 120.570 -0.094 0.000 2.307 416 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 416 I C -0.049 176.091 176.117 0.038 0.000 1.021 416 I CA -0.426 60.919 61.300 0.076 0.000 1.224 416 I CB 1.321 39.362 38.000 0.067 0.000 1.376 416 I HN -0.055 nan 8.210 nan 0.000 0.470 417 S N 5.335 121.072 115.700 0.060 0.000 2.784 417 S HA -0.087 4.383 4.470 -0.000 0.000 0.322 417 S C 0.351 174.961 174.600 0.017 0.000 1.234 417 S CA -0.210 58.017 58.200 0.045 0.000 1.064 417 S CB -0.065 63.178 63.200 0.072 0.000 0.787 417 S HN 0.450 nan 8.310 nan 0.000 0.506 418 Q N 3.030 122.844 119.800 0.024 0.000 2.793 418 Q HA 0.137 4.477 4.340 -0.000 0.000 0.220 418 Q C -2.012 173.990 176.000 0.003 0.000 1.123 418 Q CA -0.595 55.220 55.803 0.019 0.000 1.073 418 Q CB -0.402 28.360 28.738 0.040 0.000 1.315 418 Q HN 0.404 nan 8.270 nan 0.000 0.619 419 P HA -0.137 nan 4.420 nan 0.000 0.014 419 P C -0.869 176.410 177.300 -0.034 0.000 0.541 419 P CA 1.117 64.216 63.100 -0.002 0.000 1.035 419 P CB -1.183 30.528 31.700 0.019 0.000 1.909 420 G N 1.257 109.994 108.800 -0.106 0.000 2.224 420 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.239 420 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.239 420 G C 0.513 175.341 174.900 -0.120 0.000 1.240 420 G CA -0.176 44.815 45.100 -0.182 0.000 0.896 420 G HN 0.339 nan 8.290 nan 0.000 0.496 421 N N 0.892 119.585 118.700 -0.011 0.000 2.379 421 N HA 0.254 4.994 4.740 -0.000 0.000 0.260 421 N C 0.127 175.746 175.510 0.182 0.000 1.254 421 N CA -0.416 52.687 53.050 0.090 0.000 0.958 421 N CB 0.613 39.192 38.487 0.153 0.000 1.208 421 N HN 0.447 nan 8.380 nan 0.000 0.532 422 D N -0.416 120.112 120.400 0.214 0.000 2.377 422 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 422 D C -0.606 175.947 176.300 0.421 0.000 1.196 422 D CA -0.148 54.042 54.000 0.317 0.000 0.962 422 D CB 0.363 41.306 40.800 0.239 0.000 1.127 422 D HN 0.255 nan 8.370 nan 0.000 0.471 423 F N 0.291 120.436 119.950 0.324 0.000 2.384 423 F HA 0.290 4.817 4.527 -0.000 0.000 0.338 423 F C 0.109 176.074 175.800 0.275 0.000 1.103 423 F CA 0.208 58.213 58.000 0.008 0.000 1.157 423 F CB 0.764 39.712 39.000 -0.087 0.000 1.167 423 F HN -0.041 nan 8.300 nan 0.000 0.529 424 S N 2.426 117.951 115.700 -0.292 0.000 2.536 424 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 424 S C -0.645 173.891 174.600 -0.106 0.000 1.101 424 S CA -0.695 57.532 58.200 0.045 0.000 0.950 424 S CB 1.821 65.115 63.200 0.157 0.000 1.056 424 S HN 0.785 nan 8.310 nan 0.000 0.481 425 T N -1.136 113.514 114.554 0.161 0.000 2.864 425 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 425 T C 0.968 175.744 174.700 0.127 0.000 1.082 425 T CA -1.108 61.072 62.100 0.135 0.000 1.009 425 T CB 1.186 70.266 68.868 0.352 0.000 1.234 425 T HN 0.564 nan 8.240 nan 0.000 0.526 426 K N 0.397 120.863 120.400 0.111 0.000 2.211 426 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 426 K C 0.616 177.258 176.600 0.069 0.000 1.047 426 K CA 1.881 58.208 56.287 0.067 0.000 0.935 426 K CB -0.419 32.119 32.500 0.064 0.000 0.728 426 K HN 0.710 nan 8.250 nan 0.000 0.452 427 D N -0.163 120.308 120.400 0.117 0.000 2.538 427 D HA 0.144 4.784 4.640 -0.000 0.000 0.231 427 D C -0.097 176.240 176.300 0.062 0.000 1.229 427 D CA -0.392 53.660 54.000 0.087 0.000 0.828 427 D CB 0.678 41.541 40.800 0.106 0.000 1.035 427 D HN 0.261 nan 8.370 nan 0.000 0.495 428 G N 0.511 109.357 108.800 0.075 0.000 3.025 428 G HA2 0.149 4.109 3.960 -0.000 0.000 0.305 428 G HA3 0.149 4.109 3.960 -0.000 0.000 0.305 428 G C -1.587 173.322 174.900 0.014 0.000 1.568 428 G CA -0.629 44.456 45.100 -0.026 0.000 0.916 428 G HN -0.014 nan 8.290 nan 0.000 0.502 429 D N 1.623 122.009 120.400 -0.024 0.000 2.365 429 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 429 D C 0.203 176.499 176.300 -0.008 0.000 1.190 429 D CA -0.249 53.746 54.000 -0.008 0.000 0.867 429 D CB 0.756 41.541 40.800 -0.024 0.000 1.050 429 D HN 0.298 nan 8.370 nan 0.000 0.491 430 N N 3.082 121.804 118.700 0.038 0.000 2.240 430 N HA 0.043 4.783 4.740 -0.000 0.000 0.240 430 N C -0.300 175.260 175.510 0.084 0.000 1.277 430 N CA -0.310 52.771 53.050 0.051 0.000 0.873 430 N CB 0.764 39.298 38.487 0.079 0.000 1.222 430 N HN 0.513 nan 8.380 nan 0.000 0.507 431 D N 0.183 120.631 120.400 0.080 0.000 2.440 431 D HA 0.152 4.792 4.640 -0.000 0.000 0.269 431 D C 0.419 176.757 176.300 0.064 0.000 1.249 431 D CA -0.108 53.953 54.000 0.101 0.000 1.055 431 D CB 0.870 41.733 40.800 0.107 0.000 1.104 431 D HN -0.210 nan 8.370 nan 0.000 0.561 432 K N -1.241 119.197 120.400 0.065 0.000 2.593 432 K HA 0.263 4.582 4.320 -0.000 0.000 0.208 432 K C -0.811 175.806 176.600 0.027 0.000 1.051 432 K CA -0.503 55.810 56.287 0.044 0.000 1.111 432 K CB 0.249 32.779 32.500 0.050 0.000 0.849 432 K HN 0.324 nan 8.250 nan 0.000 0.479 433 C N 0.521 119.830 119.300 0.015 0.000 2.335 433 C HA 0.316 4.776 4.460 -0.000 0.000 0.363 433 C C 1.893 176.876 174.990 -0.011 0.000 1.198 433 C CA -0.823 58.192 59.018 -0.004 0.000 2.279 433 C CB 0.166 27.889 27.740 -0.029 0.000 2.334 433 C HN 0.413 nan 8.230 nan 0.000 0.559 434 I N 2.418 122.980 120.570 -0.015 0.000 2.876 434 I HA 0.028 4.198 4.170 -0.000 0.000 0.264 434 I C 1.466 177.568 176.117 -0.026 0.000 1.204 434 I CA 0.812 62.102 61.300 -0.016 0.000 1.485 434 I CB -1.521 36.471 38.000 -0.014 0.000 1.103 434 I HN 0.838 nan 8.210 nan 0.000 0.446 435 C N 0.933 120.212 119.300 -0.036 0.000 2.517 435 C HA 0.395 4.855 4.460 -0.000 0.000 0.357 435 C C 0.720 175.668 174.990 -0.070 0.000 1.485 435 C CA -0.913 58.074 59.018 -0.052 0.000 2.148 435 C CB 0.497 28.200 27.740 -0.062 0.000 2.019 435 C HN 0.249 nan 8.230 nan 0.000 0.576 436 K N 0.576 120.921 120.400 -0.091 0.000 2.360 436 K HA 0.305 4.625 4.320 -0.000 0.000 0.235 436 K C 0.607 177.081 176.600 -0.210 0.000 1.077 436 K CA -0.382 55.835 56.287 -0.116 0.000 1.035 436 K CB 0.424 32.872 32.500 -0.086 0.000 1.623 436 K HN 0.715 nan 8.250 nan 0.000 0.462 437 c N 0.284 118.703 118.600 -0.303 0.000 2.396 437 c HA -0.189 4.381 4.570 -0.000 0.000 0.277 437 c C 2.850 176.407 174.090 -0.888 0.000 1.231 437 c CA 1.483 57.455 56.329 -0.596 0.000 1.775 437 c CB -0.463 41.607 42.510 -0.733 0.000 2.036 437 c HN 0.863 nan 8.230 nan 0.000 0.484 438 S N -0.457 114.824 115.700 -0.697 0.000 2.382 438 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 438 S C 1.902 176.385 174.600 -0.195 0.000 1.027 438 S CA 1.594 59.557 58.200 -0.396 0.000 0.991 438 S CB -0.260 62.898 63.200 -0.071 0.000 0.823 438 S HN 0.741 nan 8.310 nan 0.000 0.469 439 Q N -0.377 119.327 119.800 -0.160 0.000 2.245 439 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 439 Q C 2.243 178.187 176.000 -0.093 0.000 0.955 439 Q CA 1.155 56.905 55.803 -0.087 0.000 0.870 439 Q CB -0.078 28.622 28.738 -0.063 0.000 0.945 439 Q HN 0.604 nan 8.270 nan 0.000 0.461 440 M N -0.156 119.354 119.600 -0.149 0.000 2.098 440 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 440 M C 1.906 178.149 176.300 -0.095 0.000 1.072 440 M CA 1.383 56.611 55.300 -0.119 0.000 1.133 440 M CB -0.117 32.396 32.600 -0.144 0.000 1.344 440 M HN 0.184 nan 8.290 nan 0.000 0.414 441 L N -0.193 120.936 121.223 -0.155 0.000 2.375 441 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 441 L C 0.503 177.395 176.870 0.036 0.000 1.108 441 L CA 0.497 55.310 54.840 -0.044 0.000 0.830 441 L CB -0.967 41.087 42.059 -0.010 0.000 0.959 441 L HN 0.561 nan 8.230 nan 0.000 0.457 442 T N -2.235 112.330 114.554 0.018 0.000 0.541 442 T HA 0.102 4.452 4.350 -0.000 0.000 0.774 442 T C 0.008 174.811 174.700 0.172 0.000 0.992 442 T CA -0.112 62.036 62.100 0.080 0.000 4.077 442 T CB -1.455 67.455 68.868 0.071 0.000 2.303 442 T HN 1.301 nan 8.240 nan 0.000 0.398 443 G N 1.368 110.282 108.800 0.190 0.000 2.661 443 G HA2 0.495 4.454 3.960 -0.000 0.000 0.685 443 G HA3 0.495 4.454 3.960 -0.000 0.000 0.685 443 G C 0.120 175.074 174.900 0.089 0.000 1.298 443 G CA 0.148 45.398 45.100 0.250 0.000 0.855 443 G HN 2.602 nan 8.290 nan 0.000 0.560 444 G N -1.055 107.568 108.800 -0.295 0.000 2.343 444 G HA2 0.649 4.609 3.960 -0.000 0.000 0.319 444 G HA3 0.649 4.609 3.960 -0.000 0.000 0.319 444 G C -0.427 173.750 174.900 -1.205 0.000 1.126 444 G CA 0.081 44.534 45.100 -1.078 0.000 0.889 444 G HN 1.151 nan 8.290 nan 0.000 0.457 445 W N 2.575 122.693 121.300 -1.969 0.000 2.959 445 W HA 0.331 4.991 4.660 -0.000 0.000 0.358 445 W C -1.214 174.363 176.519 -1.571 0.000 1.228 445 W CA -1.195 55.045 57.345 -1.843 0.000 1.183 445 W CB 1.421 29.791 29.460 -1.816 0.000 1.467 445 W HN 0.451 nan 8.180 nan 0.000 0.578 446 W N 3.838 124.521 121.300 -1.029 0.000 1.603 446 W HA 0.193 4.853 4.660 -0.000 0.000 0.392 446 W C -0.615 175.783 176.519 -0.201 0.000 0.661 446 W CA -0.461 56.602 57.345 -0.469 0.000 2.021 446 W CB -1.053 28.154 29.460 -0.422 0.000 1.759 446 W HN -0.057 nan 8.180 nan 0.000 0.334 447 F N 1.161 121.183 119.950 0.119 0.000 2.563 447 F HA -0.072 4.455 4.527 -0.000 0.000 0.363 447 F C 1.451 177.319 175.800 0.113 0.000 1.123 447 F CA 0.781 58.879 58.000 0.163 0.000 1.307 447 F CB 0.490 39.531 39.000 0.069 0.000 1.115 447 F HN 0.051 nan 8.300 nan 0.000 0.592 448 D N 1.841 122.433 120.400 0.320 0.000 2.736 448 D HA 0.272 4.912 4.640 -0.000 0.000 0.251 448 D C 0.569 176.953 176.300 0.140 0.000 1.348 448 D CA 0.427 54.537 54.000 0.183 0.000 1.160 448 D CB 0.074 40.958 40.800 0.141 0.000 0.928 448 D HN 0.381 nan 8.370 nan 0.000 0.228 449 A N -0.918 121.965 122.820 0.104 0.000 3.181 449 A HA 0.544 4.864 4.320 -0.000 0.000 0.293 449 A C 0.675 178.297 177.584 0.062 0.000 1.346 449 A CA 0.183 52.255 52.037 0.058 0.000 1.018 449 A CB -0.938 18.085 19.000 0.039 0.000 1.093 449 A HN 0.578 nan 8.150 nan 0.000 0.629 450 c N -2.787 115.885 118.600 0.120 0.000 5.896 450 c HA -0.039 4.531 4.570 -0.000 0.000 0.324 450 c C 1.642 175.929 174.090 0.329 0.000 2.399 450 c CA 0.177 56.611 56.329 0.175 0.000 2.164 450 c CB -1.422 41.100 42.510 0.020 0.000 3.206 450 c HN 2.533 nan 8.230 nan 0.000 0.287 451 G N 0.570 109.483 108.800 0.188 0.000 2.828 451 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.463 451 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.463 451 G C -1.465 173.504 174.900 0.116 0.000 1.394 451 G CA 0.128 45.326 45.100 0.162 0.000 0.862 451 G HN 0.512 nan 8.290 nan 0.000 0.540 452 P HA 0.183 nan 4.420 nan 0.000 0.242 452 P C 0.652 177.916 177.300 -0.059 0.000 1.197 452 P CA 1.487 64.572 63.100 -0.024 0.000 0.765 452 P CB 0.127 31.771 31.700 -0.093 0.000 0.936 453 S N -1.576 114.143 115.700 0.031 0.000 2.607 453 S HA 0.681 5.151 4.470 -0.000 0.000 0.273 453 S C -0.976 173.427 174.600 -0.329 0.000 1.148 453 S CA -0.726 57.467 58.200 -0.012 0.000 0.833 453 S CB 1.560 64.834 63.200 0.125 0.000 1.130 453 S HN -0.107 nan 8.310 nan 0.000 0.470 454 N N 0.490 118.777 118.700 -0.688 0.000 3.560 454 N HA 0.178 4.918 4.740 -0.000 0.000 0.183 454 N C -0.797 174.168 175.510 -0.908 0.000 1.495 454 N CA -0.264 52.002 53.050 -1.307 0.000 0.793 454 N CB 0.124 38.309 38.487 -0.504 0.000 1.681 454 N HN 0.449 nan 8.380 nan 0.000 0.667 455 L N 0.768 121.243 121.223 -1.246 0.000 2.551 455 L HA 0.246 4.585 4.340 -0.000 0.000 0.228 455 L C 0.917 177.585 176.870 -0.337 0.000 1.153 455 L CA 0.815 55.376 54.840 -0.465 0.000 0.851 455 L CB -0.458 41.535 42.059 -0.108 0.000 0.959 455 L HN 0.441 nan 8.230 nan 0.000 0.451 456 N N -0.456 118.008 118.700 -0.393 0.000 2.321 456 N HA 0.170 4.910 4.740 -0.000 0.000 0.242 456 N C 0.794 176.262 175.510 -0.070 0.000 1.141 456 N CA 0.211 53.161 53.050 -0.167 0.000 0.864 456 N CB 0.477 39.059 38.487 0.158 0.000 1.100 456 N HN 0.190 nan 8.380 nan 0.000 0.510 457 G N -0.186 108.543 108.800 -0.118 0.000 2.535 457 G HA2 0.360 4.320 3.960 -0.000 0.000 0.282 457 G HA3 0.360 4.320 3.960 -0.000 0.000 0.282 457 G C 0.218 175.130 174.900 0.020 0.000 1.350 457 G CA -0.541 44.555 45.100 -0.007 0.000 1.039 457 G HN 0.079 nan 8.290 nan 0.000 0.509 458 M N -0.144 119.467 119.600 0.018 0.000 2.228 458 M HA 0.116 4.596 4.480 -0.000 0.000 0.351 458 M C -0.854 175.365 176.300 -0.135 0.000 1.233 458 M CA -0.069 55.176 55.300 -0.091 0.000 1.129 458 M CB 1.044 33.480 32.600 -0.273 0.000 1.604 458 M HN 0.494 nan 8.290 nan 0.000 0.457 459 Y N 3.541 123.730 120.300 -0.185 0.000 2.504 459 Y HA 0.223 4.773 4.550 -0.000 0.000 0.351 459 Y C -1.309 174.504 175.900 -0.144 0.000 0.988 459 Y CA -0.109 57.951 58.100 -0.066 0.000 1.239 459 Y CB -0.030 38.443 38.460 0.022 0.000 1.128 459 Y HN 0.368 nan 8.280 nan 0.000 0.525 460 Y N 7.783 127.969 120.300 -0.190 0.000 2.334 460 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 460 Y C -1.839 173.869 175.900 -0.320 0.000 1.130 460 Y CA -2.384 55.608 58.100 -0.180 0.000 1.163 460 Y CB 0.857 39.186 38.460 -0.218 0.000 1.207 460 Y HN 0.511 nan 8.280 nan 0.000 0.471 461 P HA 0.055 nan 4.420 nan 0.000 0.282 461 P C -1.120 175.532 177.300 -1.080 0.000 1.287 461 P CA -0.735 62.060 63.100 -0.508 0.000 0.792 461 P CB 0.864 32.457 31.700 -0.177 0.000 1.163 462 Q N 0.123 119.078 119.800 -1.408 0.000 2.311 462 Q HA 0.044 4.383 4.340 -0.000 0.000 0.272 462 Q C 0.157 175.833 176.000 -0.540 0.000 1.012 462 Q CA 0.358 55.501 55.803 -1.100 0.000 0.891 462 Q CB 0.008 28.391 28.738 -0.593 0.000 1.201 462 Q HN 0.344 nan 8.270 nan 0.000 0.391 463 R N 2.197 122.431 120.500 -0.443 0.000 3.643 463 R HA -0.160 4.180 4.340 -0.000 0.000 0.466 463 R C -0.081 176.059 176.300 -0.267 0.000 0.985 463 R CA 1.081 57.016 56.100 -0.275 0.000 1.148 463 R CB -1.323 28.862 30.300 -0.191 0.000 1.841 463 R HN 0.822 nan 8.270 nan 0.000 0.510 464 Q N -0.684 118.904 119.800 -0.354 0.000 1.988 464 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 464 Q C 0.626 176.353 176.000 -0.456 0.000 0.760 464 Q CA 0.302 55.911 55.803 -0.323 0.000 0.940 464 Q CB 0.568 29.196 28.738 -0.184 0.000 1.214 464 Q HN 0.527 nan 8.270 nan 0.000 0.432 465 N N 0.499 118.882 118.700 -0.528 0.000 2.571 465 N HA -0.056 4.683 4.740 -0.000 0.000 0.189 465 N C 0.365 175.508 175.510 -0.613 0.000 1.154 465 N CA 0.536 53.203 53.050 -0.638 0.000 0.907 465 N CB 0.156 38.110 38.487 -0.887 0.000 0.977 465 N HN -0.012 nan 8.380 nan 0.000 0.449 466 T N -2.680 111.621 114.554 -0.422 0.000 2.912 466 T HA 0.331 4.680 4.350 -0.000 0.000 0.288 466 T C 0.070 174.624 174.700 -0.244 0.000 1.030 466 T CA -0.753 61.184 62.100 -0.271 0.000 1.020 466 T CB 1.344 70.114 68.868 -0.162 0.000 1.056 466 T HN 0.212 nan 8.240 nan 0.000 0.480 467 N N -0.426 118.178 118.700 -0.160 0.000 2.713 467 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 467 N C -0.873 174.532 175.510 -0.175 0.000 1.117 467 N CA 0.818 53.785 53.050 -0.137 0.000 0.770 467 N CB -0.864 37.551 38.487 -0.121 0.000 1.137 467 N HN 0.527 nan 8.380 nan 0.000 0.566 468 K N 0.415 120.667 120.400 -0.245 0.000 2.266 468 K HA 0.490 4.810 4.320 -0.000 0.000 0.274 468 K C 0.797 177.330 176.600 -0.112 0.000 1.090 468 K CA 0.105 56.223 56.287 -0.281 0.000 0.925 468 K CB 0.956 33.066 32.500 -0.650 0.000 1.225 468 K HN 0.276 nan 8.250 nan 0.000 0.458 469 A N 2.690 125.475 122.820 -0.059 0.000 2.216 469 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 469 A C 1.569 179.168 177.584 0.025 0.000 1.160 469 A CA 1.030 53.059 52.037 -0.014 0.000 0.725 469 A CB -0.407 18.582 19.000 -0.018 0.000 0.784 469 A HN 0.778 nan 8.150 nan 0.000 0.472 470 N N -0.935 117.802 118.700 0.061 0.000 2.280 470 N HA 0.101 4.841 4.740 -0.000 0.000 0.192 470 N C 1.029 176.690 175.510 0.252 0.000 1.109 470 N CA 0.240 53.380 53.050 0.150 0.000 0.855 470 N CB 0.104 38.720 38.487 0.215 0.000 0.974 470 N HN 0.455 nan 8.380 nan 0.000 0.482 471 G N 0.370 109.313 108.800 0.238 0.000 2.543 471 G HA2 0.391 4.351 3.960 -0.000 0.000 0.267 471 G HA3 0.391 4.351 3.960 -0.000 0.000 0.267 471 G C -0.171 174.787 174.900 0.096 0.000 1.406 471 G CA -0.569 44.690 45.100 0.265 0.000 1.048 471 G HN 0.105 nan 8.290 nan 0.000 0.548 472 I N 1.234 121.849 120.570 0.075 0.000 2.269 472 I HA 0.217 4.386 4.170 -0.000 0.000 0.293 472 I C 0.133 176.297 176.117 0.078 0.000 1.106 472 I CA -0.246 61.063 61.300 0.015 0.000 1.248 472 I CB 0.268 38.274 38.000 0.010 0.000 1.444 472 I HN 0.419 nan 8.210 nan 0.000 0.497 473 K N 5.747 126.179 120.400 0.053 0.000 2.208 473 K HA 0.492 4.812 4.320 -0.000 0.000 0.247 473 K C -1.082 175.668 176.600 0.249 0.000 0.953 473 K CA -0.850 55.523 56.287 0.143 0.000 0.837 473 K CB 2.494 35.045 32.500 0.084 0.000 1.131 473 K HN 0.531 nan 8.250 nan 0.000 0.431 474 W N 2.699 124.054 121.300 0.092 0.000 2.183 474 W HA 0.301 4.961 4.660 -0.000 0.000 0.289 474 W C -0.164 176.442 176.519 0.145 0.000 1.029 474 W CA -0.536 56.892 57.345 0.138 0.000 1.264 474 W CB 1.258 30.836 29.460 0.196 0.000 1.232 474 W HN 0.966 nan 8.180 nan 0.000 0.311 475 A N 3.086 125.850 122.820 -0.094 0.000 1.903 475 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 475 A C 2.077 179.633 177.584 -0.047 0.000 1.191 475 A CA 2.911 54.909 52.037 -0.064 0.000 0.638 475 A CB -0.873 18.074 19.000 -0.089 0.000 0.823 475 A HN 0.871 nan 8.150 nan 0.000 0.451 476 A N -2.731 119.995 122.820 -0.157 0.000 2.084 476 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 476 A C 1.843 179.551 177.584 0.207 0.000 1.161 476 A CA 1.884 53.913 52.037 -0.012 0.000 0.653 476 A CB -0.575 18.388 19.000 -0.061 0.000 0.802 476 A HN 0.919 nan 8.150 nan 0.000 0.457 477 W N -0.451 120.918 121.300 0.114 0.000 3.008 477 W HA 0.235 4.895 4.660 -0.000 0.000 0.259 477 W C 1.437 177.966 176.519 0.017 0.000 1.045 477 W CA 1.166 58.583 57.345 0.121 0.000 1.814 477 W CB 0.272 29.876 29.460 0.240 0.000 1.089 477 W HN 0.025 nan 8.180 nan 0.000 0.606 478 K N 0.580 120.904 120.400 -0.127 0.000 2.358 478 K HA 0.357 4.677 4.320 -0.000 0.000 0.197 478 K C 0.641 177.153 176.600 -0.146 0.000 1.025 478 K CA 0.771 56.811 56.287 -0.412 0.000 1.104 478 K CB 0.469 32.612 32.500 -0.594 0.000 0.855 478 K HN 0.217 nan 8.250 nan 0.000 0.531 479 G N 1.582 110.359 108.800 -0.038 0.000 2.829 479 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.628 479 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.628 479 G C -0.349 174.565 174.900 0.022 0.000 1.412 479 G CA -0.568 44.524 45.100 -0.014 0.000 0.864 479 G HN 0.150 nan 8.290 nan 0.000 0.544 480 S N 0.079 115.786 115.700 0.012 0.000 2.593 480 S HA 0.542 5.012 4.470 -0.000 0.000 0.269 480 S C 1.709 176.324 174.600 0.025 0.000 1.334 480 S CA 1.507 59.719 58.200 0.019 0.000 1.015 480 S CB 0.998 64.199 63.200 0.002 0.000 0.912 480 S HN 2.637 nan 8.310 nan 0.000 0.541 481 G N 0.546 109.354 108.800 0.013 0.000 2.454 481 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 481 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 481 G C 0.064 174.950 174.900 -0.023 0.000 1.138 481 G CA 0.144 45.230 45.100 -0.023 0.000 0.667 481 G HN 0.699 nan 8.290 nan 0.000 0.512 482 Y N 2.415 122.678 120.300 -0.062 0.000 2.425 482 Y HA 0.511 5.060 4.550 -0.000 0.000 0.331 482 Y C 0.649 176.547 175.900 -0.003 0.000 1.157 482 Y CA 0.709 58.778 58.100 -0.051 0.000 1.372 482 Y CB 1.186 39.607 38.460 -0.066 0.000 1.253 482 Y HN 0.251 nan 8.280 nan 0.000 0.536 483 S N 7.122 122.646 115.700 -0.294 0.000 2.498 483 S HA 0.437 4.907 4.470 -0.000 0.000 0.324 483 S C -0.628 174.028 174.600 0.095 0.000 1.071 483 S CA -0.841 57.336 58.200 -0.039 0.000 1.113 483 S CB -0.205 62.979 63.200 -0.027 0.000 0.976 483 S HN 0.708 nan 8.310 nan 0.000 0.462 484 L N 4.383 125.757 121.223 0.251 0.000 2.483 484 L HA 0.184 4.524 4.340 -0.000 0.000 0.277 484 L C 1.797 178.661 176.870 -0.011 0.000 1.248 484 L CA 0.058 55.041 54.840 0.239 0.000 0.825 484 L CB 0.367 42.535 42.059 0.181 0.000 1.096 484 L HN 0.689 nan 8.230 nan 0.000 0.512 485 K N 0.634 120.797 120.400 -0.394 0.000 2.276 485 K HA 0.278 4.597 4.320 -0.000 0.000 0.198 485 K C 0.049 176.493 176.600 -0.260 0.000 1.052 485 K CA 0.663 56.423 56.287 -0.877 0.000 0.984 485 K CB 0.514 31.890 32.500 -1.874 0.000 0.836 485 K HN 0.699 nan 8.250 nan 0.000 0.490 486 A N 0.606 123.318 122.820 -0.179 0.000 2.547 486 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 486 A C -0.952 176.566 177.584 -0.110 0.000 1.056 486 A CA -0.630 51.350 52.037 -0.096 0.000 0.688 486 A CB 1.549 20.458 19.000 -0.151 0.000 1.282 486 A HN 0.235 nan 8.150 nan 0.000 0.400 487 T N -1.662 112.838 114.554 -0.090 0.000 2.883 487 T HA 0.842 5.192 4.350 -0.000 0.000 0.301 487 T C -0.681 173.954 174.700 -0.109 0.000 1.158 487 T CA -0.309 61.722 62.100 -0.116 0.000 1.007 487 T CB 1.940 70.763 68.868 -0.074 0.000 1.186 487 T HN 1.791 nan 8.240 nan 0.000 0.499 488 T N 1.691 116.173 114.554 -0.121 0.000 3.295 488 T HA 0.564 4.914 4.350 -0.000 0.000 0.331 488 T C -1.451 173.172 174.700 -0.128 0.000 1.142 488 T CA -0.674 61.358 62.100 -0.113 0.000 1.078 488 T CB 0.918 69.721 68.868 -0.109 0.000 1.150 488 T HN 0.773 nan 8.240 nan 0.000 0.465 489 M N 5.888 125.413 119.600 -0.125 0.000 2.294 489 M HA 0.682 5.162 4.480 -0.000 0.000 0.335 489 M C -0.345 175.852 176.300 -0.172 0.000 1.079 489 M CA -0.683 54.529 55.300 -0.147 0.000 0.982 489 M CB 1.946 34.496 32.600 -0.085 0.000 1.651 489 M HN 0.648 nan 8.290 nan 0.000 0.437 490 M N 3.797 123.289 119.600 -0.181 0.000 2.520 490 M HA 0.804 5.284 4.480 -0.000 0.000 0.283 490 M C -1.284 175.054 176.300 0.063 0.000 1.237 490 M CA -1.018 54.244 55.300 -0.065 0.000 0.885 490 M CB 2.487 35.041 32.600 -0.077 0.000 1.727 490 M HN 0.770 nan 8.290 nan 0.000 0.468 491 I N -0.840 119.861 120.570 0.219 0.000 2.892 491 I HA 0.904 5.074 4.170 -0.000 0.000 0.306 491 I C -1.165 175.198 176.117 0.409 0.000 1.078 491 I CA -0.752 60.730 61.300 0.305 0.000 1.032 491 I CB 2.541 40.596 38.000 0.091 0.000 1.229 491 I HN 0.994 nan 8.210 nan 0.000 0.435 492 R N 4.191 124.931 120.500 0.401 0.000 2.644 492 R HA 0.480 4.820 4.340 -0.000 0.000 0.257 492 R C -3.267 173.077 176.300 0.074 0.000 1.082 492 R CA -1.143 55.018 56.100 0.101 0.000 0.927 492 R CB 2.897 32.824 30.300 -0.622 0.000 1.258 492 R HN 0.518 nan 8.270 nan 0.000 0.459 493 P HA 0.141 nan 4.420 nan 0.000 0.277 493 P C -0.635 176.529 177.300 -0.227 0.000 1.276 493 P CA -0.346 62.506 63.100 -0.413 0.000 0.788 493 P CB 0.588 31.915 31.700 -0.622 0.000 1.114 494 A N 1.075 123.789 122.820 -0.177 0.000 2.899 494 A HA 0.214 4.534 4.320 -0.000 0.000 0.287 494 A C 0.409 177.909 177.584 -0.141 0.000 1.715 494 A CA -0.099 51.865 52.037 -0.122 0.000 1.393 494 A CB -1.575 17.377 19.000 -0.080 0.000 1.070 494 A HN 0.554 nan 8.150 nan 0.000 0.587 495 D N 0.000 120.297 120.400 -0.171 0.000 6.856 495 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 495 D CA 0.000 53.907 54.000 -0.156 0.000 0.868 495 D CB 0.000 40.689 40.800 -0.185 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683