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_C 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 0.000 174.191 174.600 -0.682 0.000 1.055 280 S CA 0.000 57.926 58.200 -0.456 0.000 1.107 280 S CB 0.000 63.099 63.200 -0.168 0.000 0.593 281 F N 1.519 121.487 119.950 0.030 0.000 2.556 281 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 281 F C 1.410 177.257 175.800 0.078 0.000 1.106 281 F CA -1.085 56.934 58.000 0.033 0.000 0.911 281 F CB 2.271 41.267 39.000 -0.007 0.000 1.190 281 F HN 0.875 nan 8.300 nan 0.000 0.448 282 R N -0.203 120.466 120.500 0.282 0.000 2.173 282 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 282 R C -0.879 175.587 176.300 0.278 0.000 1.035 282 R CA 0.946 57.196 56.100 0.251 0.000 1.004 282 R CB -0.235 30.170 30.300 0.175 0.000 0.917 282 R HN 0.682 nan 8.270 nan 0.000 0.462 283 D N -1.965 118.572 120.400 0.229 0.000 2.692 283 D HA 0.119 4.759 4.640 -0.000 0.000 0.303 283 D C -0.086 176.258 176.300 0.074 0.000 1.278 283 D CA -0.859 53.248 54.000 0.179 0.000 0.852 283 D CB 0.553 41.462 40.800 0.183 0.000 1.375 283 D HN -0.104 nan 8.370 nan 0.000 0.453 284 c N -0.012 118.612 118.600 0.040 0.000 2.437 284 c HA 0.319 4.889 4.570 -0.000 0.000 0.283 284 c C 2.452 176.485 174.090 -0.095 0.000 1.424 284 c CA 1.064 57.354 56.329 -0.064 0.000 1.782 284 c CB -1.674 40.841 42.510 0.008 0.000 1.833 284 c HN 0.681 nan 8.230 nan 0.000 0.532 285 A N 0.287 123.072 122.820 -0.058 0.000 1.898 285 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 285 A C 2.167 179.733 177.584 -0.029 0.000 1.183 285 A CA 1.311 53.297 52.037 -0.085 0.000 0.622 285 A CB -0.516 18.417 19.000 -0.111 0.000 0.824 285 A HN 0.632 nan 8.150 nan 0.000 0.444 286 E N -0.106 120.084 120.200 -0.016 0.000 2.106 286 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 286 E C 1.873 178.346 176.600 -0.212 0.000 0.984 286 E CA 1.292 57.709 56.400 0.027 0.000 0.806 286 E CB -0.056 29.762 29.700 0.198 0.000 0.750 286 E HN 0.347 nan 8.360 nan 0.000 0.458 287 V N 0.790 120.400 119.914 -0.506 0.000 2.307 287 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 287 V C 2.043 177.847 176.094 -0.483 0.000 1.045 287 V CA 1.854 63.553 62.300 -1.002 0.000 1.024 287 V CB -0.619 30.599 31.823 -1.007 0.000 0.651 287 V HN 0.337 nan 8.190 nan 0.000 0.449 288 F N 1.273 120.989 119.950 -0.390 0.000 2.102 288 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 288 F C 2.371 178.071 175.800 -0.166 0.000 1.105 288 F CA 1.872 59.726 58.000 -0.244 0.000 1.239 288 F CB -0.233 38.648 39.000 -0.199 0.000 0.991 288 F HN -0.015 nan 8.300 nan 0.000 0.474 289 K N -0.135 120.320 120.400 0.092 0.000 2.362 289 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 289 K C 1.869 178.437 176.600 -0.052 0.000 1.046 289 K CA 1.188 57.492 56.287 0.029 0.000 0.952 289 K CB -0.345 32.202 32.500 0.079 0.000 0.753 289 K HN 0.378 nan 8.250 nan 0.000 0.466 290 S N -0.814 114.848 115.700 -0.064 0.000 2.631 290 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 290 S C 1.263 175.829 174.600 -0.056 0.000 0.958 290 S CA 0.344 58.566 58.200 0.035 0.000 0.920 290 S CB 0.317 63.639 63.200 0.203 0.000 0.776 290 S HN 0.426 nan 8.310 nan 0.000 0.517 291 G N 0.754 109.424 108.800 -0.218 0.000 2.194 291 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.236 291 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.236 291 G C -0.219 174.424 174.900 -0.428 0.000 0.987 291 G CA -0.051 44.847 45.100 -0.336 0.000 0.635 291 G HN 0.688 nan 8.290 nan 0.000 0.520 292 H N 1.110 119.997 119.070 -0.305 0.000 3.109 292 H HA 0.537 5.093 4.556 -0.000 0.000 0.266 292 H C 0.966 176.120 175.328 -0.290 0.000 1.334 292 H CA 0.974 56.880 56.048 -0.237 0.000 1.456 292 H CB 1.137 30.733 29.762 -0.276 0.000 1.587 292 H HN 0.109 nan 8.280 nan 0.000 0.500 293 T N 2.121 116.563 114.554 -0.186 0.000 3.258 293 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 293 T C 0.203 174.921 174.700 0.031 0.000 0.983 293 T CA -0.299 61.700 62.100 -0.168 0.000 0.907 293 T CB -0.294 68.368 68.868 -0.343 0.000 1.096 293 T HN 0.570 nan 8.240 nan 0.000 0.556 294 T N 1.593 116.210 114.554 0.105 0.000 2.841 294 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 294 T C -0.252 174.547 174.700 0.164 0.000 1.000 294 T CA -0.804 61.369 62.100 0.122 0.000 0.977 294 T CB 0.605 69.527 68.868 0.090 0.000 0.979 294 T HN 0.198 nan 8.240 nan 0.000 0.446 295 N N 2.344 121.114 118.700 0.115 0.000 2.353 295 N HA 0.483 5.223 4.740 -0.000 0.000 0.248 295 N C 0.479 175.910 175.510 -0.132 0.000 1.240 295 N CA 1.044 54.121 53.050 0.045 0.000 0.862 295 N CB 0.775 39.360 38.487 0.164 0.000 1.086 295 N HN 1.062 nan 8.380 nan 0.000 0.453 296 G N 0.031 108.513 108.800 -0.531 0.000 2.324 296 G HA2 0.197 4.157 3.960 -0.000 0.000 0.293 296 G HA3 0.197 4.157 3.960 -0.000 0.000 0.293 296 G C -1.296 173.184 174.900 -0.700 0.000 1.297 296 G CA -0.905 43.822 45.100 -0.620 0.000 0.853 296 G HN 0.397 nan 8.290 nan 0.000 0.535 297 I N 0.736 120.992 120.570 -0.524 0.000 2.365 297 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 297 I C -0.718 175.104 176.117 -0.493 0.000 1.004 297 I CA -0.418 60.685 61.300 -0.329 0.000 1.311 297 I CB 0.949 38.833 38.000 -0.194 0.000 1.401 297 I HN 0.408 nan 8.210 nan 0.000 0.491 298 Y N 2.890 123.120 120.300 -0.117 0.000 2.536 298 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 298 Y C 0.321 176.188 175.900 -0.056 0.000 1.000 298 Y CA -0.820 57.225 58.100 -0.091 0.000 1.051 298 Y CB 2.130 40.520 38.460 -0.117 0.000 1.259 298 Y HN 0.339 nan 8.280 nan 0.000 0.468 299 T N 4.440 119.074 114.554 0.133 0.000 2.743 299 T HA 0.520 4.870 4.350 -0.000 0.000 0.293 299 T C -0.331 174.442 174.700 0.123 0.000 0.945 299 T CA -0.402 61.742 62.100 0.073 0.000 1.030 299 T CB -0.128 68.766 68.868 0.043 0.000 0.912 299 T HN 0.296 nan 8.240 nan 0.000 0.483 300 L N 3.001 124.253 121.223 0.049 0.000 2.322 300 L HA 0.750 5.090 4.340 -0.000 0.000 0.269 300 L C 0.669 177.552 176.870 0.022 0.000 1.012 300 L CA -1.043 53.842 54.840 0.075 0.000 0.815 300 L CB 1.957 44.041 42.059 0.042 0.000 1.295 300 L HN 0.637 nan 8.230 nan 0.000 0.438 301 T N -1.989 112.634 114.554 0.115 0.000 2.861 301 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 301 T C -0.377 174.522 174.700 0.331 0.000 1.003 301 T CA -0.591 61.615 62.100 0.177 0.000 0.977 301 T CB 0.781 69.724 68.868 0.125 0.000 0.996 301 T HN 0.183 nan 8.240 nan 0.000 0.448 302 F N 3.363 123.414 119.950 0.169 0.000 2.642 302 F HA 0.154 4.681 4.527 -0.000 0.000 0.371 302 F C -0.810 175.107 175.800 0.196 0.000 1.120 302 F CA -1.110 57.072 58.000 0.304 0.000 1.331 302 F CB -0.068 39.059 39.000 0.213 0.000 1.044 302 F HN 0.533 nan 8.300 nan 0.000 0.594 303 P HA -0.328 nan 4.420 nan 0.000 0.235 303 P C 0.184 177.570 177.300 0.144 0.000 0.775 303 P CA 1.837 65.040 63.100 0.172 0.000 1.099 303 P CB 0.097 31.872 31.700 0.125 0.000 0.733 304 N N -1.261 117.516 118.700 0.129 0.000 2.558 304 N HA 0.178 4.918 4.740 -0.000 0.000 0.281 304 N C -0.077 175.489 175.510 0.094 0.000 1.219 304 N CA 0.211 53.315 53.050 0.090 0.000 0.942 304 N CB 0.195 38.721 38.487 0.065 0.000 1.241 304 N HN 0.080 nan 8.380 nan 0.000 0.511 305 S N -1.318 114.460 115.700 0.130 0.000 2.745 305 S HA 0.406 4.876 4.470 -0.000 0.000 0.306 305 S C 0.951 175.600 174.600 0.081 0.000 1.137 305 S CA -0.353 57.911 58.200 0.106 0.000 0.900 305 S CB 1.775 65.061 63.200 0.143 0.000 1.176 305 S HN 0.101 nan 8.310 nan 0.000 0.520 306 T N 0.382 114.956 114.554 0.033 0.000 3.014 306 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 306 T C 0.378 175.080 174.700 0.004 0.000 1.060 306 T CA 0.074 62.183 62.100 0.015 0.000 1.040 306 T CB -0.359 68.505 68.868 -0.006 0.000 0.971 306 T HN 0.630 nan 8.240 nan 0.000 0.497 307 E N 1.904 122.081 120.200 -0.038 0.000 2.415 307 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 307 E C -0.328 176.317 176.600 0.074 0.000 0.995 307 E CA 0.250 56.583 56.400 -0.112 0.000 0.915 307 E CB 0.508 29.909 29.700 -0.497 0.000 0.951 307 E HN 0.518 nan 8.360 nan 0.000 0.449 308 E N 3.189 123.415 120.200 0.043 0.000 2.254 308 E HA 0.667 5.017 4.350 -0.000 0.000 0.258 308 E C -0.467 176.165 176.600 0.053 0.000 1.033 308 E CA -0.961 55.477 56.400 0.065 0.000 0.893 308 E CB 1.881 31.589 29.700 0.013 0.000 1.204 308 E HN 0.458 nan 8.360 nan 0.000 0.425 309 I N 0.077 120.608 120.570 -0.065 0.000 2.771 309 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 309 I C -1.767 174.243 176.117 -0.179 0.000 1.527 309 I CA -0.517 60.690 61.300 -0.156 0.000 1.024 309 I CB 1.587 39.366 38.000 -0.368 0.000 1.388 309 I HN 0.348 nan 8.210 nan 0.000 0.447 310 K N 5.219 125.534 120.400 -0.141 0.000 2.110 310 K HA 0.879 5.199 4.320 -0.000 0.000 0.263 310 K C -0.929 175.594 176.600 -0.127 0.000 0.975 310 K CA -0.619 55.596 56.287 -0.119 0.000 0.895 310 K CB 1.991 34.418 32.500 -0.122 0.000 1.060 310 K HN 0.601 nan 8.250 nan 0.000 0.448 311 A N 1.931 124.721 122.820 -0.049 0.000 2.574 311 A HA 0.312 4.632 4.320 -0.000 0.000 0.297 311 A C -2.066 175.607 177.584 0.147 0.000 1.062 311 A CA -0.706 51.367 52.037 0.059 0.000 0.686 311 A CB 0.753 19.846 19.000 0.154 0.000 1.285 311 A HN 0.689 nan 8.150 nan 0.000 0.403 312 Y N 0.785 121.172 120.300 0.144 0.000 2.335 312 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 312 Y C -0.124 175.908 175.900 0.221 0.000 1.094 312 Y CA -0.383 57.817 58.100 0.167 0.000 1.253 312 Y CB 0.872 39.447 38.460 0.192 0.000 1.203 312 Y HN 0.715 nan 8.280 nan 0.000 0.508 313 c N 6.361 124.979 118.600 0.030 0.000 2.281 313 c HA 0.214 4.784 4.570 -0.000 0.000 0.325 313 c C -0.385 173.806 174.090 0.169 0.000 1.282 313 c CA -0.987 55.432 56.329 0.150 0.000 1.640 313 c CB 0.061 42.622 42.510 0.085 0.000 2.288 313 c HN 0.722 nan 8.230 nan 0.000 0.507 314 D N 3.878 124.489 120.400 0.352 0.000 2.411 314 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 314 D C 0.577 177.050 176.300 0.287 0.000 1.156 314 D CA -0.174 54.044 54.000 0.364 0.000 0.874 314 D CB 0.729 41.718 40.800 0.316 0.000 1.034 314 D HN 0.391 nan 8.370 nan 0.000 0.502 315 M N 2.111 121.853 119.600 0.236 0.000 2.414 315 M HA 0.124 4.604 4.480 -0.000 0.000 0.251 315 M C 0.503 176.953 176.300 0.251 0.000 1.116 315 M CA 0.328 55.785 55.300 0.261 0.000 1.056 315 M CB -0.015 32.768 32.600 0.305 0.000 1.388 315 M HN 0.334 nan 8.290 nan 0.000 0.487 316 E N 0.781 121.097 120.200 0.193 0.000 2.496 316 E HA 0.500 4.850 4.350 -0.000 0.000 0.200 316 E C -0.226 176.434 176.600 0.101 0.000 1.016 316 E CA -0.275 56.213 56.400 0.146 0.000 0.962 316 E CB 0.653 30.426 29.700 0.122 0.000 1.071 316 E HN 0.259 nan 8.360 nan 0.000 0.457 317 A N -0.306 122.578 122.820 0.107 0.000 2.520 317 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 317 A C 0.561 178.198 177.584 0.088 0.000 1.051 317 A CA -0.254 51.806 52.037 0.038 0.000 0.690 317 A CB 1.059 20.031 19.000 -0.047 0.000 1.281 317 A HN 0.177 nan 8.150 nan 0.000 0.402 318 G N 0.278 109.094 108.800 0.028 0.000 2.390 318 G HA2 0.163 4.123 3.960 -0.000 0.000 0.299 318 G HA3 0.163 4.123 3.960 -0.000 0.000 0.299 318 G C 1.711 176.731 174.900 0.200 0.000 1.002 318 G CA 1.830 46.987 45.100 0.094 0.000 0.979 318 G HN 2.922 nan 8.290 nan 0.000 0.513 319 G N -1.951 106.877 108.800 0.047 0.000 2.299 319 G HA2 0.340 4.300 3.960 -0.000 0.000 0.237 319 G HA3 0.340 4.300 3.960 -0.000 0.000 0.237 319 G C 1.711 176.390 174.900 -0.369 0.000 1.027 319 G CA 0.740 45.768 45.100 -0.119 0.000 0.619 319 G HN 2.964 nan 8.290 nan 0.000 0.513 320 G N -0.922 107.764 108.800 -0.188 0.000 2.782 320 G HA2 0.445 4.405 3.960 -0.000 0.000 0.228 320 G HA3 0.445 4.405 3.960 -0.000 0.000 0.228 320 G C 1.526 175.964 174.900 -0.770 0.000 1.372 320 G CA 1.390 46.277 45.100 -0.355 0.000 0.862 320 G HN 2.544 nan 8.290 nan 0.000 0.547 321 G N -2.201 106.267 108.800 -0.554 0.000 2.153 321 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 321 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 321 G C 0.427 175.122 174.900 -0.342 0.000 0.994 321 G CA 1.089 45.921 45.100 -0.446 0.000 0.698 321 G HN 1.503 nan 8.290 nan 0.000 0.521 322 W N 0.482 121.734 121.300 -0.081 0.000 2.287 322 W HA 0.565 5.225 4.660 -0.000 0.000 0.313 322 W C 0.542 177.084 176.519 0.038 0.000 1.267 322 W CA -0.282 57.052 57.345 -0.019 0.000 1.201 322 W CB 1.147 30.592 29.460 -0.024 0.000 1.196 322 W HN 0.023 nan 8.180 nan 0.000 0.536 323 T N 5.507 120.233 114.554 0.286 0.000 2.781 323 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 323 T C 0.114 174.934 174.700 0.199 0.000 1.001 323 T CA -0.575 61.653 62.100 0.214 0.000 0.950 323 T CB 0.097 69.048 68.868 0.139 0.000 0.955 323 T HN 0.123 nan 8.240 nan 0.000 0.471 324 I N 4.783 125.489 120.570 0.227 0.000 2.517 324 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 324 I C 1.569 177.676 176.117 -0.016 0.000 1.106 324 I CA 0.076 61.445 61.300 0.115 0.000 1.402 324 I CB 0.717 38.824 38.000 0.179 0.000 1.399 324 I HN 0.724 nan 8.210 nan 0.000 0.535 325 I N 3.399 123.858 120.570 -0.185 0.000 3.968 325 I HA 0.212 4.382 4.170 -0.000 0.000 0.328 325 I C 0.070 175.823 176.117 -0.606 0.000 1.290 325 I CA -0.048 61.027 61.300 -0.373 0.000 1.163 325 I CB 0.334 38.111 38.000 -0.371 0.000 1.024 325 I HN 0.699 nan 8.210 nan 0.000 0.413 326 Q N 1.010 120.519 119.800 -0.486 0.000 2.545 326 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 326 Q C -1.337 174.513 176.000 -0.251 0.000 0.975 326 Q CA -0.751 54.857 55.803 -0.324 0.000 0.876 326 Q CB 1.402 30.265 28.738 0.208 0.000 1.472 326 Q HN 0.290 nan 8.270 nan 0.000 0.389 327 R N 1.322 121.733 120.500 -0.149 0.000 2.643 327 R HA 0.682 5.022 4.340 -0.000 0.000 0.269 327 R C -1.417 174.910 176.300 0.044 0.000 1.037 327 R CA -0.710 55.354 56.100 -0.059 0.000 0.894 327 R CB 1.556 31.818 30.300 -0.063 0.000 1.238 327 R HN 0.850 nan 8.270 nan 0.000 0.459 328 R N 1.864 122.365 120.500 0.003 0.000 2.584 328 R HA 0.218 4.558 4.340 -0.000 0.000 0.276 328 R C -0.197 176.123 176.300 0.034 0.000 1.046 328 R CA -0.471 55.645 56.100 0.027 0.000 0.906 328 R CB 1.938 32.232 30.300 -0.009 0.000 1.215 328 R HN 0.984 nan 8.270 nan 0.000 0.449 329 E N -0.341 119.893 120.200 0.057 0.000 2.058 329 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 329 E C -1.290 175.309 176.600 -0.000 0.000 0.942 329 E CA -0.242 56.175 56.400 0.028 0.000 1.323 329 E CB 0.383 30.067 29.700 -0.028 0.000 3.151 329 E HN 0.431 nan 8.360 nan 0.000 0.878 330 D N -1.259 119.068 120.400 -0.122 0.000 5.500 330 D HA 0.022 4.662 4.640 -0.000 0.000 0.227 330 D C -0.072 176.129 176.300 -0.165 0.000 1.663 330 D CA 1.174 54.964 54.000 -0.349 0.000 1.378 330 D CB -0.674 39.709 40.800 -0.695 0.000 0.536 330 D HN 0.483 nan 8.370 nan 0.000 0.273 331 G N 1.216 109.948 108.800 -0.114 0.000 3.873 331 G HA2 0.363 4.323 3.960 -0.000 0.000 0.232 331 G HA3 0.363 4.323 3.960 -0.000 0.000 0.232 331 G C -0.158 174.728 174.900 -0.024 0.000 1.097 331 G CA 0.556 45.634 45.100 -0.036 0.000 0.889 331 G HN 0.938 nan 8.290 nan 0.000 0.532 332 S N -0.564 115.093 115.700 -0.072 0.000 3.583 332 S HA -0.157 4.313 4.470 -0.000 0.000 0.398 332 S C 1.035 175.683 174.600 0.081 0.000 0.769 332 S CA 0.556 58.747 58.200 -0.015 0.000 1.331 332 S CB -0.492 62.677 63.200 -0.053 0.000 1.457 332 S HN 0.451 nan 8.310 nan 0.000 0.608 333 V N 2.209 122.242 119.914 0.198 0.000 3.605 333 V HA 0.175 4.295 4.120 -0.000 0.000 0.284 333 V C 0.372 176.552 176.094 0.143 0.000 1.386 333 V CA 0.582 62.989 62.300 0.179 0.000 1.053 333 V CB -0.073 31.883 31.823 0.221 0.000 0.857 333 V HN 1.027 nan 8.190 nan 0.000 0.436 334 D N 0.073 120.617 120.400 0.240 0.000 4.844 334 D HA -0.228 4.412 4.640 -0.000 0.000 0.239 334 D C -0.224 176.153 176.300 0.129 0.000 1.115 334 D CA 0.459 54.560 54.000 0.169 0.000 1.241 334 D CB -1.279 39.532 40.800 0.020 0.000 0.748 334 D HN 0.363 nan 8.370 nan 0.000 0.368 335 F N 1.595 121.605 119.950 0.100 0.000 2.641 335 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 335 F C 1.728 177.591 175.800 0.103 0.000 1.098 335 F CA -0.246 57.856 58.000 0.170 0.000 1.318 335 F CB 0.440 39.649 39.000 0.349 0.000 1.035 335 F HN 0.239 nan 8.300 nan 0.000 0.551 336 Q N 1.954 121.837 119.800 0.140 0.000 3.181 336 Q HA 0.141 4.481 4.340 -0.000 0.000 0.293 336 Q C -0.014 175.980 176.000 -0.010 0.000 1.406 336 Q CA -0.121 55.743 55.803 0.101 0.000 1.026 336 Q CB 0.174 28.952 28.738 0.066 0.000 1.630 336 Q HN 0.146 nan 8.270 nan 0.000 0.553 337 R N 0.247 120.719 120.500 -0.047 0.000 2.691 337 R HA 0.393 4.733 4.340 -0.000 0.000 0.259 337 R C 0.641 176.989 176.300 0.079 0.000 1.048 337 R CA -0.429 55.540 56.100 -0.219 0.000 1.086 337 R CB 0.352 30.095 30.300 -0.928 0.000 1.166 337 R HN 0.277 nan 8.270 nan 0.000 0.526 338 T N -2.665 111.918 114.554 0.049 0.000 2.788 338 T HA 0.032 4.382 4.350 -0.000 0.000 0.287 338 T C 1.267 176.179 174.700 0.354 0.000 1.007 338 T CA -0.778 61.442 62.100 0.200 0.000 1.005 338 T CB 0.916 69.876 68.868 0.153 0.000 1.012 338 T HN 0.658 nan 8.240 nan 0.000 0.530 339 W N 1.680 123.120 121.300 0.234 0.000 2.317 339 W HA -0.219 4.441 4.660 -0.000 0.000 0.318 339 W C 1.809 178.509 176.519 0.301 0.000 1.227 339 W CA 1.802 59.330 57.345 0.305 0.000 1.269 339 W CB -0.355 29.245 29.460 0.234 0.000 1.155 339 W HN 0.786 nan 8.180 nan 0.000 0.484 340 K N 0.052 120.690 120.400 0.396 0.000 2.074 340 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 340 K C 1.861 178.553 176.600 0.153 0.000 1.048 340 K CA 2.169 58.615 56.287 0.266 0.000 0.926 340 K CB -0.462 32.184 32.500 0.243 0.000 0.713 340 K HN 0.287 nan 8.250 nan 0.000 0.444 341 E N -0.220 120.047 120.200 0.112 0.000 2.077 341 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 341 E C 1.873 178.568 176.600 0.158 0.000 0.989 341 E CA 1.159 57.593 56.400 0.058 0.000 0.800 341 E CB -0.139 29.455 29.700 -0.177 0.000 0.746 341 E HN 0.357 nan 8.360 nan 0.000 0.452 342 Y N 1.324 121.698 120.300 0.124 0.000 2.352 342 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 342 Y C 2.395 178.284 175.900 -0.018 0.000 1.136 342 Y CA 1.153 59.296 58.100 0.072 0.000 1.227 342 Y CB 0.021 38.375 38.460 -0.176 0.000 0.991 342 Y HN -0.081 nan 8.280 nan 0.000 0.545 343 K N -0.505 119.890 120.400 -0.008 0.000 2.007 343 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 343 K C 2.085 178.729 176.600 0.074 0.000 1.047 343 K CA 1.492 57.741 56.287 -0.063 0.000 0.937 343 K CB -0.430 32.116 32.500 0.076 0.000 0.718 343 K HN 0.189 nan 8.250 nan 0.000 0.438 344 V N -0.034 119.965 119.914 0.141 0.000 3.174 344 V HA 0.214 4.333 4.120 -0.000 0.000 0.254 344 V C 0.276 176.464 176.094 0.156 0.000 1.120 344 V CA 1.178 63.574 62.300 0.160 0.000 1.114 344 V CB -0.107 31.797 31.823 0.135 0.000 0.756 344 V HN 0.688 nan 8.190 nan 0.000 0.467 345 G N 0.274 109.199 108.800 0.208 0.000 2.629 345 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 345 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 345 G C -0.882 174.157 174.900 0.232 0.000 1.232 345 G CA -0.330 44.885 45.100 0.192 0.000 0.803 345 G HN 1.353 nan 8.290 nan 0.000 0.638 346 F N -1.023 118.942 119.950 0.025 0.000 2.711 346 F HA 0.945 5.472 4.527 -0.000 0.000 0.313 346 F C 0.711 176.496 175.800 -0.024 0.000 1.141 346 F CA -0.202 57.758 58.000 -0.066 0.000 0.941 346 F CB 1.182 40.055 39.000 -0.211 0.000 1.349 346 F HN 2.517 nan 8.300 nan 0.000 0.464 347 G N 1.220 110.117 108.800 0.162 0.000 2.610 347 G HA2 0.035 3.995 3.960 -0.000 0.000 0.304 347 G HA3 0.035 3.995 3.960 -0.000 0.000 0.304 347 G C -2.008 172.912 174.900 0.032 0.000 1.309 347 G CA -0.535 44.624 45.100 0.098 0.000 0.906 347 G HN 1.139 nan 8.290 nan 0.000 0.521 348 N N 0.640 119.356 118.700 0.026 0.000 2.407 348 N HA 0.539 5.279 4.740 -0.000 0.000 0.277 348 N C -1.615 173.770 175.510 -0.208 0.000 0.995 348 N CA -1.872 51.135 53.050 -0.072 0.000 0.903 348 N CB 2.359 40.837 38.487 -0.015 0.000 1.218 348 N HN 0.061 nan 8.380 nan 0.000 0.487 349 P HA -0.119 nan 4.420 nan 0.000 0.220 349 P C 0.966 178.190 177.300 -0.127 0.000 1.144 349 P CA 1.265 63.975 63.100 -0.650 0.000 0.800 349 P CB 0.280 31.720 31.700 -0.434 0.000 0.772 350 S N -2.980 112.703 115.700 -0.028 0.000 2.548 350 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 350 S C 1.173 175.801 174.600 0.047 0.000 0.976 350 S CA 0.437 58.681 58.200 0.073 0.000 0.908 350 S CB -0.254 62.975 63.200 0.048 0.000 0.781 350 S HN 0.191 nan 8.310 nan 0.000 0.519 351 G N 0.659 109.498 108.800 0.066 0.000 3.310 351 G HA2 0.457 4.417 3.960 -0.000 0.000 0.174 351 G HA3 0.457 4.417 3.960 -0.000 0.000 0.174 351 G C -1.395 173.626 174.900 0.202 0.000 1.097 351 G CA -0.753 44.401 45.100 0.089 0.000 0.795 351 G HN 0.346 nan 8.290 nan 0.000 0.670 352 E N 0.376 120.701 120.200 0.209 0.000 2.313 352 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 352 E C -1.119 175.731 176.600 0.415 0.000 1.031 352 E CA 0.008 56.597 56.400 0.315 0.000 0.857 352 E CB 1.212 31.120 29.700 0.346 0.000 1.040 352 E HN 0.526 nan 8.360 nan 0.000 0.408 353 Y N -0.032 120.382 120.300 0.190 0.000 2.779 353 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 353 Y C -2.129 173.753 175.900 -0.031 0.000 1.252 353 Y CA -1.463 56.605 58.100 -0.052 0.000 1.072 353 Y CB 1.099 39.510 38.460 -0.082 0.000 1.343 353 Y HN 0.619 nan 8.280 nan 0.000 0.450 354 W N 4.612 125.576 121.300 -0.561 0.000 2.647 354 W HA 0.390 5.050 4.660 -0.000 0.000 0.328 354 W C -0.493 175.889 176.519 -0.228 0.000 1.018 354 W CA -0.979 56.033 57.345 -0.556 0.000 1.245 354 W CB 2.276 31.114 29.460 -1.036 0.000 1.356 354 W HN 0.888 nan 8.180 nan 0.000 0.443 355 L N 5.224 126.153 121.223 -0.490 0.000 1.989 355 L HA 0.177 4.517 4.340 -0.000 0.000 0.211 355 L C 0.864 177.615 176.870 -0.199 0.000 1.071 355 L CA 2.870 57.614 54.840 -0.160 0.000 0.749 355 L CB -0.695 41.278 42.059 -0.143 0.000 0.890 355 L HN 0.649 nan 8.230 nan 0.000 0.431 356 G N -1.839 106.681 108.800 -0.466 0.000 2.542 356 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.391 356 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.391 356 G C -0.097 174.674 174.900 -0.215 0.000 1.551 356 G CA -0.108 44.908 45.100 -0.140 0.000 0.946 356 G HN 0.063 nan 8.290 nan 0.000 0.662 357 N N 0.473 119.037 118.700 -0.226 0.000 2.120 357 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 357 N C 2.014 177.196 175.510 -0.547 0.000 1.024 357 N CA 1.577 54.280 53.050 -0.579 0.000 0.852 357 N CB -0.010 37.672 38.487 -1.343 0.000 1.003 357 N HN 0.741 nan 8.380 nan 0.000 0.424 358 E N 0.741 120.747 120.200 -0.324 0.000 2.058 358 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 358 E C 1.787 178.458 176.600 0.118 0.000 0.997 358 E CA 0.928 57.385 56.400 0.095 0.000 0.801 358 E CB -0.539 29.358 29.700 0.327 0.000 0.746 358 E HN 0.295 nan 8.360 nan 0.000 0.450 359 F N 0.120 119.993 119.950 -0.129 0.000 2.102 359 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 359 F C 2.084 177.678 175.800 -0.344 0.000 1.105 359 F CA 1.319 59.025 58.000 -0.490 0.000 1.239 359 F CB -0.569 38.018 39.000 -0.687 0.000 0.991 359 F HN -0.042 nan 8.300 nan 0.000 0.474 360 V N -0.720 118.972 119.914 -0.371 0.000 2.490 360 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 360 V C 2.666 178.551 176.094 -0.348 0.000 1.061 360 V CA 1.923 63.965 62.300 -0.430 0.000 1.064 360 V CB -0.905 30.765 31.823 -0.256 0.000 0.670 360 V HN 0.503 nan 8.190 nan 0.000 0.461 361 S N -0.715 114.867 115.700 -0.195 0.000 2.345 361 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 361 S C 2.043 176.598 174.600 -0.076 0.000 1.031 361 S CA 1.815 59.986 58.200 -0.048 0.000 0.996 361 S CB -0.199 63.111 63.200 0.184 0.000 0.882 361 S HN 0.690 nan 8.310 nan 0.000 0.445 362 Q N 0.260 120.004 119.800 -0.093 0.000 2.135 362 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 362 Q C 2.250 178.148 176.000 -0.170 0.000 0.981 362 Q CA 1.437 57.194 55.803 -0.076 0.000 0.856 362 Q CB -0.266 28.469 28.738 -0.004 0.000 0.902 362 Q HN 0.522 nan 8.270 nan 0.000 0.425 363 L N 0.123 121.112 121.223 -0.390 0.000 1.973 363 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 363 L C 2.643 179.454 176.870 -0.097 0.000 1.073 363 L CA 1.653 56.278 54.840 -0.357 0.000 0.746 363 L CB -0.955 40.644 42.059 -0.767 0.000 0.891 363 L HN 0.358 nan 8.230 nan 0.000 0.433 364 T N -3.701 110.707 114.554 -0.243 0.000 3.118 364 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 364 T C 1.126 175.856 174.700 0.049 0.000 1.166 364 T CA 1.492 63.586 62.100 -0.010 0.000 1.073 364 T CB -0.539 68.179 68.868 -0.250 0.000 0.884 364 T HN 0.294 nan 8.240 nan 0.000 0.550 365 N N -0.264 118.432 118.700 -0.007 0.000 2.205 365 N HA 0.212 4.952 4.740 -0.000 0.000 0.201 365 N C 1.653 177.144 175.510 -0.031 0.000 1.128 365 N CA -0.120 52.899 53.050 -0.051 0.000 0.867 365 N CB 0.194 38.661 38.487 -0.034 0.000 0.996 365 N HN 0.257 nan 8.380 nan 0.000 0.503 366 Q N 0.388 120.200 119.800 0.020 0.000 2.204 366 Q HA 0.138 4.478 4.340 -0.000 0.000 0.198 366 Q C -0.072 175.917 176.000 -0.018 0.000 0.946 366 Q CA 0.788 56.598 55.803 0.011 0.000 0.859 366 Q CB 0.445 29.206 28.738 0.039 0.000 0.946 366 Q HN 0.449 nan 8.270 nan 0.000 0.474 367 Q N -2.033 117.760 119.800 -0.010 0.000 2.648 367 Q HA 0.451 4.791 4.340 -0.000 0.000 0.300 367 Q C -1.194 174.732 176.000 -0.124 0.000 0.954 367 Q CA -1.046 54.681 55.803 -0.126 0.000 0.757 367 Q CB 0.905 29.506 28.738 -0.229 0.000 1.482 367 Q HN -0.152 nan 8.270 nan 0.000 0.437 368 R N 0.791 121.178 120.500 -0.189 0.000 2.316 368 R HA 0.352 4.692 4.340 -0.000 0.000 0.314 368 R C -1.212 175.013 176.300 -0.126 0.000 1.069 368 R CA 0.199 56.248 56.100 -0.086 0.000 0.959 368 R CB 0.328 30.510 30.300 -0.196 0.000 0.987 368 R HN 0.444 nan 8.270 nan 0.000 0.446 369 Y N 0.867 121.283 120.300 0.192 0.000 2.549 369 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 369 Y C 0.078 176.149 175.900 0.286 0.000 1.053 369 Y CA -0.761 57.444 58.100 0.176 0.000 1.105 369 Y CB 1.831 40.387 38.460 0.160 0.000 1.258 369 Y HN 0.227 nan 8.280 nan 0.000 0.478 370 V N 3.891 124.058 119.914 0.423 0.000 2.732 370 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 370 V C -1.481 174.854 176.094 0.402 0.000 1.053 370 V CA -0.791 61.742 62.300 0.388 0.000 0.957 370 V CB 1.707 33.714 31.823 0.307 0.000 1.018 370 V HN 0.610 nan 8.190 nan 0.000 0.452 371 L N 5.736 127.143 121.223 0.308 0.000 2.349 371 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 371 L C -0.591 176.372 176.870 0.156 0.000 0.996 371 L CA -0.117 54.761 54.840 0.064 0.000 0.825 371 L CB 1.317 43.113 42.059 -0.437 0.000 1.243 371 L HN 0.749 nan 8.230 nan 0.000 0.412 372 K N 5.860 126.294 120.400 0.056 0.000 2.274 372 K HA 0.598 4.918 4.320 -0.000 0.000 0.262 372 K C -1.386 175.137 176.600 -0.130 0.000 0.961 372 K CA -0.523 55.730 56.287 -0.056 0.000 0.833 372 K CB 1.079 33.349 32.500 -0.383 0.000 1.102 372 K HN 0.736 nan 8.250 nan 0.000 0.436 373 I N 4.394 124.909 120.570 -0.091 0.000 2.382 373 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 373 I C -0.319 175.680 176.117 -0.197 0.000 1.007 373 I CA -0.712 60.469 61.300 -0.198 0.000 1.142 373 I CB 1.229 39.024 38.000 -0.341 0.000 1.289 373 I HN 0.608 nan 8.210 nan 0.000 0.453 374 H N 7.576 126.460 119.070 -0.311 0.000 2.517 374 H HA 0.608 5.164 4.556 -0.000 0.000 0.317 374 H C -1.285 173.854 175.328 -0.315 0.000 1.080 374 H CA -0.649 55.219 56.048 -0.300 0.000 1.301 374 H CB 1.290 30.880 29.762 -0.286 0.000 1.425 374 H HN 0.458 nan 8.280 nan 0.000 0.471 375 L N 4.312 125.197 121.223 -0.563 0.000 2.354 375 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 375 L C -0.507 176.119 176.870 -0.407 0.000 1.008 375 L CA -0.862 53.704 54.840 -0.456 0.000 0.819 375 L CB 2.246 44.063 42.059 -0.402 0.000 1.339 375 L HN 0.459 nan 8.230 nan 0.000 0.420 376 K N 1.618 121.950 120.400 -0.113 0.000 2.513 376 K HA 0.330 4.649 4.320 -0.000 0.000 0.251 376 K C -1.819 174.818 176.600 0.062 0.000 0.939 376 K CA -0.482 55.793 56.287 -0.021 0.000 0.793 376 K CB 2.374 34.755 32.500 -0.199 0.000 1.241 376 K HN 0.749 nan 8.250 nan 0.000 0.431 377 D N 0.887 121.364 120.400 0.128 0.000 2.564 377 D HA 0.201 4.841 4.640 -0.000 0.000 0.273 377 D C 0.535 176.791 176.300 -0.073 0.000 1.192 377 D CA -0.347 53.690 54.000 0.061 0.000 1.080 377 D CB 0.170 40.925 40.800 -0.076 0.000 1.160 377 D HN 0.550 nan 8.370 nan 0.000 0.607 378 W N -1.204 120.215 121.300 0.198 0.000 3.256 378 W HA 0.221 4.881 4.660 -0.000 0.000 0.269 378 W C 1.001 177.570 176.519 0.083 0.000 1.310 378 W CA -0.091 57.319 57.345 0.108 0.000 1.673 378 W CB 0.202 29.694 29.460 0.054 0.000 1.115 378 W HN 0.370 nan 8.180 nan 0.000 0.686 379 E N -0.642 119.694 120.200 0.226 0.000 2.481 379 E HA 0.239 4.589 4.350 -0.000 0.000 0.198 379 E C 1.734 178.387 176.600 0.089 0.000 1.027 379 E CA 0.664 57.148 56.400 0.140 0.000 0.900 379 E CB 0.453 30.207 29.700 0.090 0.000 0.993 379 E HN 0.078 nan 8.360 nan 0.000 0.482 380 G N 0.489 109.335 108.800 0.076 0.000 2.184 380 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 380 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 380 G C -0.051 174.893 174.900 0.072 0.000 0.995 380 G CA -0.427 44.707 45.100 0.057 0.000 0.651 380 G HN 0.146 nan 8.290 nan 0.000 0.511 381 N N 0.765 119.529 118.700 0.108 0.000 2.493 381 N HA 0.583 5.323 4.740 -0.000 0.000 0.275 381 N C -0.354 175.330 175.510 0.290 0.000 1.186 381 N CA 0.114 53.289 53.050 0.207 0.000 0.978 381 N CB 1.420 40.064 38.487 0.262 0.000 1.184 381 N HN 0.495 nan 8.380 nan 0.000 0.487 382 E N -0.362 119.968 120.200 0.216 0.000 2.321 382 E HA 0.633 4.983 4.350 -0.000 0.000 0.281 382 E C -1.512 174.940 176.600 -0.247 0.000 0.910 382 E CA -0.600 55.770 56.400 -0.050 0.000 0.770 382 E CB 1.934 31.585 29.700 -0.081 0.000 1.225 382 E HN 0.680 nan 8.360 nan 0.000 0.417 383 A N 2.356 124.726 122.820 -0.750 0.000 2.524 383 A HA 0.879 5.199 4.320 -0.000 0.000 0.286 383 A C -1.895 175.433 177.584 -0.427 0.000 1.203 383 A CA -0.627 51.001 52.037 -0.683 0.000 0.736 383 A CB 1.082 19.256 19.000 -1.376 0.000 1.322 383 A HN 0.591 nan 8.150 nan 0.000 0.424 384 Y N -1.956 118.077 120.300 -0.446 0.000 2.597 384 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 384 Y C -0.748 174.995 175.900 -0.260 0.000 1.097 384 Y CA -1.031 56.874 58.100 -0.325 0.000 1.037 384 Y CB 1.027 39.364 38.460 -0.206 0.000 1.305 384 Y HN 0.520 nan 8.280 nan 0.000 0.463 385 S N 2.164 117.704 115.700 -0.265 0.000 2.526 385 S HA 0.730 5.200 4.470 -0.000 0.000 0.293 385 S C -1.910 172.632 174.600 -0.096 0.000 1.092 385 S CA -0.596 57.445 58.200 -0.266 0.000 0.980 385 S CB 1.622 64.819 63.200 -0.005 0.000 1.048 385 S HN 0.739 nan 8.310 nan 0.000 0.483 386 L N 3.370 124.482 121.223 -0.185 0.000 2.410 386 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 386 L C -2.081 174.707 176.870 -0.137 0.000 0.983 386 L CA -0.372 54.473 54.840 0.009 0.000 0.822 386 L CB 1.086 43.255 42.059 0.184 0.000 1.285 386 L HN 0.677 nan 8.230 nan 0.000 0.409 387 Y N 3.359 123.728 120.300 0.114 0.000 2.328 387 Y HA 0.340 4.890 4.550 -0.000 0.000 0.336 387 Y C 1.140 177.144 175.900 0.174 0.000 0.960 387 Y CA -0.504 57.673 58.100 0.128 0.000 1.134 387 Y CB 1.681 40.209 38.460 0.114 0.000 1.166 387 Y HN 0.683 nan 8.280 nan 0.000 0.464 388 E N 0.941 121.311 120.200 0.284 0.000 2.160 388 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 388 E C -0.102 176.700 176.600 0.337 0.000 0.991 388 E CA 1.282 57.831 56.400 0.249 0.000 0.810 388 E CB 0.074 29.879 29.700 0.175 0.000 0.742 388 E HN 0.432 nan 8.360 nan 0.000 0.466 389 H N -1.270 117.951 119.070 0.252 0.000 2.840 389 H HA 0.377 4.933 4.556 -0.000 0.000 0.340 389 H C -1.914 173.614 175.328 0.334 0.000 1.004 389 H CA -1.308 54.894 56.048 0.257 0.000 1.288 389 H CB 0.595 30.472 29.762 0.191 0.000 1.607 389 H HN -0.033 nan 8.280 nan 0.000 0.522 390 F N 7.502 127.379 119.950 -0.121 0.000 2.569 390 F HA 0.570 5.097 4.527 -0.000 0.000 0.312 390 F C -2.222 173.494 175.800 -0.140 0.000 1.109 390 F CA -0.610 57.253 58.000 -0.228 0.000 0.919 390 F CB 1.111 40.022 39.000 -0.149 0.000 1.211 390 F HN 0.547 nan 8.300 nan 0.000 0.446 391 Y N 4.171 123.709 120.300 -1.270 0.000 2.677 391 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 391 Y C -2.707 172.721 175.900 -0.786 0.000 1.196 391 Y CA -1.626 55.830 58.100 -1.073 0.000 1.059 391 Y CB 0.868 39.026 38.460 -0.504 0.000 1.315 391 Y HN 0.633 nan 8.280 nan 0.000 0.455 392 L N 2.057 123.052 121.223 -0.380 0.000 2.346 392 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 392 L C 0.192 177.175 176.870 0.190 0.000 1.007 392 L CA -0.437 54.336 54.840 -0.113 0.000 0.818 392 L CB 2.128 44.184 42.059 -0.004 0.000 1.284 392 L HN 0.919 nan 8.230 nan 0.000 0.424 393 S N 0.093 115.950 115.700 0.263 0.000 2.626 393 S HA 0.420 4.890 4.470 -0.000 0.000 0.257 393 S C 0.328 175.076 174.600 0.246 0.000 1.288 393 S CA -0.412 57.953 58.200 0.274 0.000 0.980 393 S CB 0.829 64.196 63.200 0.278 0.000 0.975 393 S HN 0.776 nan 8.310 nan 0.000 0.577 394 S N 0.086 115.877 115.700 0.152 0.000 2.633 394 S HA 0.168 4.638 4.470 -0.000 0.000 0.257 394 S C 0.987 175.473 174.600 -0.190 0.000 1.265 394 S CA -0.389 57.865 58.200 0.090 0.000 0.980 394 S CB 0.118 63.363 63.200 0.075 0.000 1.017 394 S HN 0.814 nan 8.310 nan 0.000 0.577 395 E N -0.034 119.947 120.200 -0.366 0.000 2.274 395 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 395 E C 1.364 177.857 176.600 -0.177 0.000 0.996 395 E CA 0.796 56.829 56.400 -0.612 0.000 0.840 395 E CB -0.134 29.429 29.700 -0.228 0.000 0.772 395 E HN 0.689 nan 8.360 nan 0.000 0.491 396 E N 0.073 120.230 120.200 -0.072 0.000 2.204 396 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 396 E C 1.112 177.709 176.600 -0.005 0.000 0.990 396 E CA 0.722 57.110 56.400 -0.020 0.000 0.821 396 E CB 0.112 29.817 29.700 0.008 0.000 0.750 396 E HN 0.281 nan 8.360 nan 0.000 0.477 397 L N 0.502 121.731 121.223 0.010 0.000 2.872 397 L HA 0.192 4.532 4.340 -0.000 0.000 0.245 397 L C -0.369 176.567 176.870 0.110 0.000 1.211 397 L CA -0.262 54.617 54.840 0.065 0.000 1.013 397 L CB -0.015 42.108 42.059 0.106 0.000 1.326 397 L HN 0.050 nan 8.230 nan 0.000 0.525 398 N N -0.351 118.403 118.700 0.090 0.000 2.747 398 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 398 N C -0.419 175.385 175.510 0.490 0.000 1.107 398 N CA 0.777 54.030 53.050 0.338 0.000 0.707 398 N CB -1.865 36.820 38.487 0.329 0.000 1.054 398 N HN 0.346 nan 8.380 nan 0.000 0.555 399 Y N -2.318 118.211 120.300 0.382 0.000 3.305 399 Y HA -0.304 4.246 4.550 -0.000 0.000 0.212 399 Y C 1.104 177.224 175.900 0.367 0.000 1.248 399 Y CA 0.932 59.210 58.100 0.296 0.000 1.359 399 Y CB -2.065 36.492 38.460 0.162 0.000 1.407 399 Y HN 0.328 nan 8.280 nan 0.000 0.572 400 R N 1.338 122.045 120.500 0.345 0.000 2.480 400 R HA 0.246 4.586 4.340 -0.000 0.000 0.303 400 R C 0.539 176.705 176.300 -0.224 0.000 0.985 400 R CA -0.127 56.057 56.100 0.140 0.000 1.051 400 R CB 0.220 30.541 30.300 0.035 0.000 0.935 400 R HN 0.518 nan 8.270 nan 0.000 0.410 401 I N 4.216 124.498 120.570 -0.480 0.000 2.638 401 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 401 I C -0.501 174.981 176.117 -1.060 0.000 1.088 401 I CA -0.103 60.652 61.300 -0.908 0.000 1.397 401 I CB 0.402 37.437 38.000 -1.608 0.000 1.414 401 I HN 0.698 nan 8.210 nan 0.000 0.566 402 H N 7.769 126.408 119.070 -0.718 0.000 2.840 402 H HA 0.497 5.053 4.556 -0.000 0.000 0.340 402 H C -1.250 173.794 175.328 -0.473 0.000 1.004 402 H CA -0.524 55.120 56.048 -0.673 0.000 1.288 402 H CB 1.553 30.544 29.762 -1.285 0.000 1.607 402 H HN 0.444 nan 8.280 nan 0.000 0.522 403 L N 2.698 123.813 121.223 -0.180 0.000 2.422 403 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 403 L C -0.522 176.425 176.870 0.128 0.000 0.984 403 L CA -0.681 54.114 54.840 -0.075 0.000 0.819 403 L CB 2.599 44.459 42.059 -0.332 0.000 1.330 403 L HN 0.355 nan 8.230 nan 0.000 0.410 404 K N 1.016 121.573 120.400 0.261 0.000 2.523 404 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 404 K C -0.378 176.393 176.600 0.285 0.000 0.932 404 K CA -0.696 55.749 56.287 0.263 0.000 0.812 404 K CB 2.294 34.940 32.500 0.243 0.000 1.326 404 K HN 0.800 nan 8.250 nan 0.000 0.433 405 G N 2.060 110.976 108.800 0.193 0.000 2.470 405 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 405 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 405 G C -0.692 174.232 174.900 0.041 0.000 1.115 405 G CA -0.323 44.850 45.100 0.122 0.000 1.122 405 G HN 0.409 nan 8.290 nan 0.000 0.522 406 L N 2.018 123.211 121.223 -0.050 0.000 2.380 406 L HA 0.817 5.157 4.340 -0.000 0.000 0.273 406 L C 0.915 177.678 176.870 -0.180 0.000 1.138 406 L CA 1.092 55.766 54.840 -0.276 0.000 0.832 406 L CB 1.072 42.958 42.059 -0.288 0.000 1.124 406 L HN 0.844 nan 8.230 nan 0.000 0.454 407 T N 1.400 115.821 114.554 -0.221 0.000 2.696 407 T HA 0.958 5.308 4.350 -0.000 0.000 0.291 407 T C -0.010 174.506 174.700 -0.307 0.000 1.095 407 T CA -0.379 61.623 62.100 -0.162 0.000 1.026 407 T CB 1.039 69.876 68.868 -0.053 0.000 1.390 407 T HN 1.569 nan 8.240 nan 0.000 0.513 408 G N -0.055 108.518 108.800 -0.378 0.000 2.592 408 G HA2 0.163 4.123 3.960 -0.000 0.000 0.684 408 G HA3 0.163 4.123 3.960 -0.000 0.000 0.684 408 G C 0.309 174.844 174.900 -0.608 0.000 1.291 408 G CA 0.504 45.053 45.100 -0.917 0.000 0.891 408 G HN 1.895 nan 8.290 nan 0.000 0.544 409 T N -2.707 111.407 114.554 -0.733 0.000 3.092 409 T HA 0.597 4.947 4.350 -0.000 0.000 0.258 409 T C 1.373 175.872 174.700 -0.335 0.000 1.031 409 T CA 1.253 63.137 62.100 -0.359 0.000 0.925 409 T CB 0.827 69.559 68.868 -0.227 0.000 1.036 409 T HN 2.010 nan 8.240 nan 0.000 0.544 410 A N 0.870 123.468 122.820 -0.369 0.000 2.708 410 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 410 A C 0.949 178.637 177.584 0.173 0.000 1.303 410 A CA -0.152 51.762 52.037 -0.205 0.000 0.949 410 A CB -0.680 18.149 19.000 -0.284 0.000 1.121 410 A HN 1.164 nan 8.150 nan 0.000 0.542 411 G N -0.425 108.409 108.800 0.056 0.000 2.521 411 G HA2 0.094 4.054 3.960 -0.000 0.000 0.589 411 G HA3 0.094 4.054 3.960 -0.000 0.000 0.589 411 G C -0.039 174.852 174.900 -0.014 0.000 1.501 411 G CA -0.653 44.484 45.100 0.062 0.000 0.887 411 G HN -0.041 nan 8.290 nan 0.000 0.654 412 K N 0.328 120.720 120.400 -0.014 0.000 2.400 412 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 412 K C 0.988 177.573 176.600 -0.025 0.000 1.033 412 K CA 0.208 56.477 56.287 -0.030 0.000 1.021 412 K CB 0.499 32.988 32.500 -0.017 0.000 0.808 412 K HN 0.493 nan 8.250 nan 0.000 0.505 413 I N 0.869 121.427 120.570 -0.019 0.000 2.509 413 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 413 I C -0.589 175.510 176.117 -0.030 0.000 1.020 413 I CA -0.543 60.746 61.300 -0.018 0.000 1.088 413 I CB 2.085 40.073 38.000 -0.020 0.000 1.267 413 I HN -0.173 nan 8.210 nan 0.000 0.430 414 S N 4.252 119.954 115.700 0.004 0.000 2.481 414 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 414 S C 1.209 175.736 174.600 -0.121 0.000 1.243 414 S CA -0.021 58.206 58.200 0.044 0.000 1.078 414 S CB 0.338 63.658 63.200 0.199 0.000 0.916 414 S HN 0.682 nan 8.310 nan 0.000 0.495 415 S N 4.404 119.837 115.700 -0.445 0.000 2.507 415 S HA 0.118 4.588 4.470 -0.000 0.000 0.235 415 S C 0.551 174.933 174.600 -0.364 0.000 0.988 415 S CA 0.466 58.211 58.200 -0.758 0.000 0.944 415 S CB -0.266 61.701 63.200 -2.055 0.000 0.762 415 S HN 0.719 nan 8.310 nan 0.000 0.526 416 I N 2.072 122.573 120.570 -0.116 0.000 2.307 416 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 416 I C -0.028 176.110 176.117 0.035 0.000 1.021 416 I CA -0.440 60.908 61.300 0.081 0.000 1.224 416 I CB 1.288 39.338 38.000 0.084 0.000 1.376 416 I HN -0.076 nan 8.210 nan 0.000 0.470 417 S N 6.038 121.774 115.700 0.059 0.000 2.931 417 S HA -0.084 4.386 4.470 -0.000 0.000 0.342 417 S C 0.480 175.086 174.600 0.010 0.000 1.220 417 S CA -0.219 58.005 58.200 0.040 0.000 1.045 417 S CB -0.219 63.022 63.200 0.067 0.000 0.758 417 S HN 0.438 nan 8.310 nan 0.000 0.508 418 Q N 2.684 122.494 119.800 0.017 0.000 2.700 418 Q HA 0.131 4.471 4.340 -0.000 0.000 0.232 418 Q C -1.871 174.126 176.000 -0.005 0.000 1.110 418 Q CA -0.987 54.824 55.803 0.013 0.000 1.026 418 Q CB -0.625 28.134 28.738 0.035 0.000 1.311 418 Q HN 0.431 nan 8.270 nan 0.000 0.583 419 P HA -0.133 nan 4.420 nan 0.000 0.014 419 P C -0.533 176.733 177.300 -0.057 0.000 0.521 419 P CA 1.076 64.168 63.100 -0.012 0.000 1.035 419 P CB -1.095 30.614 31.700 0.015 0.000 1.909 420 G N 1.528 110.239 108.800 -0.148 0.000 2.187 420 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.239 420 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.239 420 G C 0.435 175.239 174.900 -0.160 0.000 1.200 420 G CA -0.136 44.817 45.100 -0.245 0.000 0.888 420 G HN 0.395 nan 8.290 nan 0.000 0.482 421 N N 0.771 119.441 118.700 -0.050 0.000 2.458 421 N HA 0.313 5.053 4.740 -0.000 0.000 0.271 421 N C -0.212 175.396 175.510 0.164 0.000 1.210 421 N CA -0.648 52.439 53.050 0.062 0.000 0.978 421 N CB 0.756 39.315 38.487 0.119 0.000 1.206 421 N HN 0.428 nan 8.380 nan 0.000 0.536 422 D N -0.104 120.413 120.400 0.195 0.000 2.357 422 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 422 D C -0.537 175.993 176.300 0.383 0.000 1.153 422 D CA -0.080 54.100 54.000 0.299 0.000 0.918 422 D CB 0.364 41.302 40.800 0.229 0.000 1.181 422 D HN 0.237 nan 8.370 nan 0.000 0.435 423 F N 0.525 120.656 119.950 0.302 0.000 2.406 423 F HA 0.298 4.825 4.527 -0.000 0.000 0.327 423 F C 0.157 176.084 175.800 0.213 0.000 1.153 423 F CA 0.421 58.407 58.000 -0.023 0.000 1.218 423 F CB 0.665 39.576 39.000 -0.148 0.000 1.215 423 F HN 0.049 nan 8.300 nan 0.000 0.570 424 S N 1.498 116.890 115.700 -0.514 0.000 2.546 424 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 424 S C -0.757 173.717 174.600 -0.209 0.000 1.140 424 S CA -0.754 57.419 58.200 -0.044 0.000 0.920 424 S CB 1.807 65.066 63.200 0.098 0.000 1.083 424 S HN 0.832 nan 8.310 nan 0.000 0.476 425 T N -1.243 113.395 114.554 0.140 0.000 2.888 425 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 425 T C 0.998 175.776 174.700 0.130 0.000 1.063 425 T CA -1.091 61.080 62.100 0.117 0.000 1.010 425 T CB 1.098 70.166 68.868 0.333 0.000 1.214 425 T HN 0.594 nan 8.240 nan 0.000 0.533 426 K N 0.250 120.720 120.400 0.116 0.000 2.281 426 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 426 K C 0.700 177.347 176.600 0.079 0.000 1.046 426 K CA 1.820 58.153 56.287 0.077 0.000 0.938 426 K CB -0.401 32.139 32.500 0.068 0.000 0.737 426 K HN 0.685 nan 8.250 nan 0.000 0.458 427 D N -0.119 120.356 120.400 0.125 0.000 2.440 427 D HA 0.125 4.765 4.640 -0.000 0.000 0.216 427 D C 0.021 176.371 176.300 0.083 0.000 1.150 427 D CA -0.339 53.721 54.000 0.099 0.000 0.832 427 D CB 0.647 41.516 40.800 0.115 0.000 0.992 427 D HN 0.246 nan 8.370 nan 0.000 0.502 428 G N 0.659 109.524 108.800 0.109 0.000 3.025 428 G HA2 0.140 4.100 3.960 -0.000 0.000 0.305 428 G HA3 0.140 4.100 3.960 -0.000 0.000 0.305 428 G C -1.470 173.464 174.900 0.057 0.000 1.568 428 G CA -0.676 44.443 45.100 0.031 0.000 0.916 428 G HN 0.052 nan 8.290 nan 0.000 0.502 429 D N 1.992 122.400 120.400 0.012 0.000 2.374 429 D HA 0.115 4.755 4.640 -0.000 0.000 0.240 429 D C -0.122 176.190 176.300 0.020 0.000 1.229 429 D CA -0.214 53.798 54.000 0.021 0.000 0.895 429 D CB 0.636 41.436 40.800 0.000 0.000 1.046 429 D HN 0.286 nan 8.370 nan 0.000 0.498 430 N N 3.282 122.019 118.700 0.061 0.000 2.299 430 N HA 0.054 4.794 4.740 -0.000 0.000 0.246 430 N C -0.517 175.050 175.510 0.095 0.000 1.254 430 N CA -0.368 52.723 53.050 0.068 0.000 0.879 430 N CB 0.724 39.268 38.487 0.096 0.000 1.214 430 N HN 0.527 nan 8.380 nan 0.000 0.510 431 D N -0.310 120.146 120.400 0.094 0.000 2.387 431 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 431 D C 0.751 177.095 176.300 0.074 0.000 1.141 431 D CA -0.330 53.739 54.000 0.114 0.000 0.987 431 D CB 1.126 42.010 40.800 0.140 0.000 1.116 431 D HN -0.320 nan 8.370 nan 0.000 0.491 432 K N -0.122 120.324 120.400 0.077 0.000 2.504 432 K HA 0.130 4.449 4.320 -0.000 0.000 0.199 432 K C -0.317 176.304 176.600 0.036 0.000 1.028 432 K CA -0.351 55.968 56.287 0.052 0.000 1.164 432 K CB -0.692 31.841 32.500 0.055 0.000 0.877 432 K HN 0.391 nan 8.250 nan 0.000 0.508 433 C N 0.874 120.189 119.300 0.026 0.000 2.364 433 C HA 0.313 4.773 4.460 -0.000 0.000 0.356 433 C C 1.974 176.962 174.990 -0.003 0.000 1.201 433 C CA -0.857 58.163 59.018 0.005 0.000 2.227 433 C CB -0.024 27.705 27.740 -0.018 0.000 2.387 433 C HN 0.346 nan 8.230 nan 0.000 0.546 434 I N 3.087 123.653 120.570 -0.008 0.000 3.111 434 I HA 0.032 4.202 4.170 -0.000 0.000 0.272 434 I C 1.355 177.461 176.117 -0.019 0.000 1.268 434 I CA 0.724 62.018 61.300 -0.010 0.000 1.467 434 I CB -1.688 36.307 38.000 -0.008 0.000 1.087 434 I HN 0.826 nan 8.210 nan 0.000 0.467 435 C N 0.476 119.759 119.300 -0.029 0.000 2.352 435 C HA 0.508 4.968 4.460 -0.000 0.000 0.387 435 C C 0.532 175.488 174.990 -0.058 0.000 1.294 435 C CA -1.034 57.958 59.018 -0.044 0.000 2.137 435 C CB 0.903 28.610 27.740 -0.056 0.000 2.146 435 C HN 0.227 nan 8.230 nan 0.000 0.559 436 K N 0.818 121.173 120.400 -0.076 0.000 2.354 436 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 436 K C 0.512 177.004 176.600 -0.181 0.000 1.062 436 K CA -0.420 55.811 56.287 -0.093 0.000 0.971 436 K CB 0.594 33.055 32.500 -0.065 0.000 1.305 436 K HN 0.725 nan 8.250 nan 0.000 0.449 437 c N 0.618 119.057 118.600 -0.268 0.000 2.413 437 c HA -0.172 4.398 4.570 -0.000 0.000 0.276 437 c C 2.836 176.435 174.090 -0.817 0.000 1.248 437 c CA 1.328 57.306 56.329 -0.585 0.000 1.742 437 c CB -0.409 41.643 42.510 -0.764 0.000 2.017 437 c HN 0.919 nan 8.230 nan 0.000 0.481 438 S N -0.234 115.141 115.700 -0.541 0.000 2.368 438 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 438 S C 1.909 176.416 174.600 -0.156 0.000 1.030 438 S CA 1.634 59.685 58.200 -0.249 0.000 0.999 438 S CB -0.304 62.900 63.200 0.006 0.000 0.844 438 S HN 0.725 nan 8.310 nan 0.000 0.459 439 Q N -0.415 119.308 119.800 -0.128 0.000 2.224 439 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 439 Q C 2.175 178.119 176.000 -0.095 0.000 0.970 439 Q CA 1.311 57.068 55.803 -0.077 0.000 0.865 439 Q CB -0.082 28.624 28.738 -0.054 0.000 0.922 439 Q HN 0.580 nan 8.270 nan 0.000 0.445 440 M N -0.453 119.052 119.600 -0.158 0.000 2.115 440 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 440 M C 1.652 177.878 176.300 -0.124 0.000 1.079 440 M CA 1.292 56.508 55.300 -0.139 0.000 1.143 440 M CB 0.185 32.684 32.600 -0.168 0.000 1.332 440 M HN 0.171 nan 8.290 nan 0.000 0.421 441 L N -0.306 120.797 121.223 -0.201 0.000 2.446 441 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 441 L C 0.458 177.322 176.870 -0.010 0.000 1.116 441 L CA 0.363 55.142 54.840 -0.101 0.000 0.844 441 L CB -1.253 40.735 42.059 -0.118 0.000 0.970 441 L HN 0.530 nan 8.230 nan 0.000 0.457 442 T N -2.299 112.243 114.554 -0.019 0.000 0.541 442 T HA 0.069 4.418 4.350 -0.000 0.000 0.774 442 T C 0.152 174.939 174.700 0.144 0.000 0.992 442 T CA -0.112 62.020 62.100 0.053 0.000 4.077 442 T CB -1.415 67.483 68.868 0.051 0.000 2.303 442 T HN 1.319 nan 8.240 nan 0.000 0.398 443 G N 1.210 110.114 108.800 0.173 0.000 2.756 443 G HA2 0.472 4.432 3.960 -0.000 0.000 0.678 443 G HA3 0.472 4.432 3.960 -0.000 0.000 0.678 443 G C 0.200 175.140 174.900 0.068 0.000 1.349 443 G CA 0.193 45.437 45.100 0.241 0.000 0.847 443 G HN 2.609 nan 8.290 nan 0.000 0.548 444 G N -1.173 107.436 108.800 -0.319 0.000 2.367 444 G HA2 0.658 4.618 3.960 -0.000 0.000 0.314 444 G HA3 0.658 4.618 3.960 -0.000 0.000 0.314 444 G C -0.423 173.818 174.900 -1.098 0.000 1.130 444 G CA 0.186 44.603 45.100 -1.140 0.000 0.864 444 G HN 1.282 nan 8.290 nan 0.000 0.486 445 W N 2.199 122.300 121.300 -1.999 0.000 2.982 445 W HA 0.262 4.922 4.660 -0.000 0.000 0.344 445 W C -1.271 174.299 176.519 -1.581 0.000 1.215 445 W CA -1.154 55.115 57.345 -1.793 0.000 1.182 445 W CB 1.182 29.580 29.460 -1.769 0.000 1.437 445 W HN 0.484 nan 8.180 nan 0.000 0.570 446 W N 4.084 124.682 121.300 -1.171 0.000 1.496 446 W HA 0.189 4.849 4.660 0.000 0.000 0.422 446 W C -0.414 175.921 176.519 -0.307 0.000 0.638 446 W CA -0.373 56.628 57.345 -0.574 0.000 2.105 446 W CB -1.090 28.079 29.460 -0.486 0.000 1.639 446 W HN -0.052 nan 8.180 nan 0.000 0.304 447 F N 0.987 121.010 119.950 0.121 0.000 2.539 447 F HA -0.061 4.466 4.527 -0.000 0.000 0.340 447 F C 1.437 177.308 175.800 0.119 0.000 1.185 447 F CA 0.751 58.859 58.000 0.181 0.000 1.333 447 F CB 0.469 39.520 39.000 0.086 0.000 1.152 447 F HN 0.043 nan 8.300 nan 0.000 0.602 448 D N 0.568 121.165 120.400 0.328 0.000 3.059 448 D HA 0.345 4.985 4.640 -0.000 0.000 0.231 448 D C 0.179 176.567 176.300 0.147 0.000 1.331 448 D CA 0.270 54.381 54.000 0.186 0.000 1.288 448 D CB 0.101 40.986 40.800 0.142 0.000 0.922 448 D HN 0.385 nan 8.370 nan 0.000 0.197 449 A N -0.745 122.141 122.820 0.109 0.000 3.159 449 A HA 0.553 4.873 4.320 -0.000 0.000 0.301 449 A C 0.660 178.283 177.584 0.064 0.000 1.271 449 A CA 0.151 52.224 52.037 0.060 0.000 0.998 449 A CB -1.019 18.006 19.000 0.040 0.000 1.101 449 A HN 0.617 nan 8.150 nan 0.000 0.610 450 c N -2.621 116.054 118.600 0.125 0.000 5.890 450 c HA -0.100 4.470 4.570 -0.000 0.000 0.325 450 c C 1.716 176.006 174.090 0.333 0.000 2.410 450 c CA 0.180 56.613 56.329 0.173 0.000 2.174 450 c CB -1.524 40.975 42.510 -0.019 0.000 3.214 450 c HN 2.532 nan 8.230 nan 0.000 0.279 451 G N 1.132 110.048 108.800 0.193 0.000 2.877 451 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.279 451 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.279 451 G C -1.117 173.860 174.900 0.127 0.000 1.431 451 G CA 0.242 45.441 45.100 0.166 0.000 0.883 451 G HN 0.763 nan 8.290 nan 0.000 0.547 452 P HA 0.197 nan 4.420 nan 0.000 0.253 452 P C 0.359 177.632 177.300 -0.046 0.000 1.281 452 P CA 1.298 64.390 63.100 -0.013 0.000 0.792 452 P CB -0.270 31.382 31.700 -0.080 0.000 1.193 453 S N -0.979 114.753 115.700 0.052 0.000 2.588 453 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 453 S C -1.235 173.173 174.600 -0.319 0.000 1.157 453 S CA -0.759 57.444 58.200 0.006 0.000 0.824 453 S CB 1.474 64.766 63.200 0.153 0.000 1.126 453 S HN 0.006 nan 8.310 nan 0.000 0.464 454 N N 0.406 118.675 118.700 -0.719 0.000 4.036 454 N HA 0.172 4.912 4.740 -0.000 0.000 0.178 454 N C -1.005 173.979 175.510 -0.877 0.000 1.378 454 N CA -0.313 51.918 53.050 -1.364 0.000 0.851 454 N CB 0.083 38.275 38.487 -0.492 0.000 1.714 454 N HN 0.454 nan 8.380 nan 0.000 0.771 455 L N 1.209 121.735 121.223 -1.161 0.000 2.552 455 L HA 0.307 4.647 4.340 -0.000 0.000 0.227 455 L C 1.004 177.681 176.870 -0.322 0.000 1.146 455 L CA 0.657 55.239 54.840 -0.431 0.000 0.858 455 L CB -0.360 41.620 42.059 -0.132 0.000 0.969 455 L HN 0.502 nan 8.230 nan 0.000 0.451 456 N N -0.271 118.222 118.700 -0.345 0.000 2.279 456 N HA 0.172 4.912 4.740 -0.000 0.000 0.226 456 N C 0.767 176.237 175.510 -0.068 0.000 1.126 456 N CA 0.195 53.160 53.050 -0.141 0.000 0.846 456 N CB 0.524 39.131 38.487 0.200 0.000 1.050 456 N HN 0.200 nan 8.380 nan 0.000 0.502 457 G N -0.251 108.471 108.800 -0.130 0.000 2.557 457 G HA2 0.383 4.343 3.960 -0.000 0.000 0.292 457 G HA3 0.383 4.343 3.960 -0.000 0.000 0.292 457 G C 0.321 175.198 174.900 -0.040 0.000 1.237 457 G CA -0.563 44.516 45.100 -0.036 0.000 0.978 457 G HN 0.057 nan 8.290 nan 0.000 0.498 458 M N -0.262 119.309 119.600 -0.047 0.000 2.252 458 M HA 0.050 4.530 4.480 -0.000 0.000 0.329 458 M C -0.702 175.464 176.300 -0.224 0.000 1.101 458 M CA 0.320 55.526 55.300 -0.157 0.000 1.117 458 M CB 0.572 32.975 32.600 -0.328 0.000 1.563 458 M HN 0.511 nan 8.290 nan 0.000 0.445 459 Y N 2.558 122.677 120.300 -0.301 0.000 2.326 459 Y HA 0.302 4.852 4.550 -0.000 0.000 0.337 459 Y C -1.425 174.292 175.900 -0.304 0.000 1.023 459 Y CA -0.288 57.707 58.100 -0.175 0.000 1.143 459 Y CB 0.494 38.931 38.460 -0.038 0.000 1.183 459 Y HN 0.363 nan 8.280 nan 0.000 0.485 460 Y N 7.489 127.685 120.300 -0.174 0.000 2.350 460 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 460 Y C -2.117 173.609 175.900 -0.291 0.000 0.961 460 Y CA -2.764 55.245 58.100 -0.152 0.000 1.100 460 Y CB 1.247 39.571 38.460 -0.227 0.000 1.179 460 Y HN 0.527 nan 8.280 nan 0.000 0.454 461 P HA -0.000 nan 4.420 nan 0.000 0.274 461 P C -0.560 176.159 177.300 -0.968 0.000 1.260 461 P CA -0.476 62.421 63.100 -0.338 0.000 0.793 461 P CB 1.012 32.682 31.700 -0.049 0.000 1.048 462 Q N 0.205 119.193 119.800 -1.352 0.000 2.474 462 Q HA -0.020 4.320 4.340 -0.000 0.000 0.256 462 Q C 0.357 176.034 176.000 -0.539 0.000 1.048 462 Q CA 0.244 55.379 55.803 -1.114 0.000 0.922 462 Q CB 0.086 28.486 28.738 -0.563 0.000 1.288 462 Q HN 0.327 nan 8.270 nan 0.000 0.484 463 R N 0.859 121.104 120.500 -0.425 0.000 3.878 463 R HA -0.240 4.099 4.340 -0.000 0.000 0.330 463 R C -0.056 176.083 176.300 -0.268 0.000 1.186 463 R CA 1.325 57.265 56.100 -0.266 0.000 0.885 463 R CB -1.214 28.980 30.300 -0.176 0.000 1.377 463 R HN 0.803 nan 8.270 nan 0.000 0.523 464 Q N -1.244 118.340 119.800 -0.361 0.000 1.842 464 Q HA 0.012 4.351 4.340 -0.000 0.000 0.180 464 Q C 0.250 175.973 176.000 -0.462 0.000 0.751 464 Q CA 0.461 56.065 55.803 -0.332 0.000 0.861 464 Q CB 0.522 29.137 28.738 -0.204 0.000 1.223 464 Q HN 0.477 nan 8.270 nan 0.000 0.401 465 N N -0.152 118.230 118.700 -0.531 0.000 2.322 465 N HA -0.035 4.705 4.740 -0.000 0.000 0.194 465 N C 0.228 175.403 175.510 -0.559 0.000 1.126 465 N CA 0.395 53.095 53.050 -0.584 0.000 0.845 465 N CB 0.434 38.408 38.487 -0.856 0.000 0.976 465 N HN 0.001 nan 8.380 nan 0.000 0.475 466 T N -3.267 111.031 114.554 -0.425 0.000 2.940 466 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 466 T C -0.132 174.417 174.700 -0.251 0.000 1.033 466 T CA -0.908 61.018 62.100 -0.290 0.000 1.033 466 T CB 0.826 69.587 68.868 -0.178 0.000 1.079 466 T HN 0.200 nan 8.240 nan 0.000 0.496 467 N N 0.649 119.252 118.700 -0.162 0.000 2.725 467 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 467 N C -1.238 174.159 175.510 -0.188 0.000 1.031 467 N CA 0.430 53.396 53.050 -0.141 0.000 0.720 467 N CB -0.661 37.748 38.487 -0.129 0.000 0.930 467 N HN 0.455 nan 8.380 nan 0.000 0.543 468 K N -0.115 120.169 120.400 -0.193 0.000 2.621 468 K HA 0.469 4.789 4.320 -0.000 0.000 0.233 468 K C 0.521 177.091 176.600 -0.051 0.000 0.972 468 K CA -0.216 55.950 56.287 -0.202 0.000 0.988 468 K CB 1.294 33.523 32.500 -0.452 0.000 1.187 468 K HN 0.195 nan 8.250 nan 0.000 0.471 469 A N 2.241 125.044 122.820 -0.028 0.000 2.125 469 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 469 A C 1.715 179.320 177.584 0.035 0.000 1.156 469 A CA 1.415 53.452 52.037 0.001 0.000 0.671 469 A CB -0.379 18.613 19.000 -0.014 0.000 0.794 469 A HN 0.766 nan 8.150 nan 0.000 0.459 470 N N -0.663 118.085 118.700 0.080 0.000 2.409 470 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 470 N C 1.208 176.836 175.510 0.197 0.000 1.032 470 N CA 0.283 53.423 53.050 0.151 0.000 0.898 470 N CB -0.042 38.599 38.487 0.256 0.000 0.971 470 N HN 0.495 nan 8.380 nan 0.000 0.441 471 G N 0.492 109.444 108.800 0.253 0.000 2.489 471 G HA2 0.314 4.274 3.960 -0.000 0.000 0.271 471 G HA3 0.314 4.274 3.960 -0.000 0.000 0.271 471 G C -0.096 174.837 174.900 0.055 0.000 1.427 471 G CA -0.550 44.673 45.100 0.204 0.000 1.057 471 G HN 0.111 nan 8.290 nan 0.000 0.532 472 I N 1.111 121.697 120.570 0.027 0.000 2.260 472 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 472 I C 0.530 176.682 176.117 0.058 0.000 1.143 472 I CA -0.134 61.154 61.300 -0.019 0.000 1.271 472 I CB 0.097 38.070 38.000 -0.046 0.000 1.461 472 I HN 0.400 nan 8.210 nan 0.000 0.530 473 K N 6.340 126.767 120.400 0.046 0.000 2.156 473 K HA 0.354 4.674 4.320 -0.000 0.000 0.254 473 K C -0.907 175.835 176.600 0.238 0.000 0.950 473 K CA -0.741 55.628 56.287 0.136 0.000 0.849 473 K CB 2.236 34.788 32.500 0.086 0.000 1.100 473 K HN 0.617 nan 8.250 nan 0.000 0.434 474 W N 3.990 125.342 121.300 0.087 0.000 1.608 474 W HA 0.262 4.922 4.660 -0.000 0.000 0.308 474 W C 0.053 176.661 176.519 0.148 0.000 0.925 474 W CA -0.317 57.105 57.345 0.129 0.000 1.614 474 W CB 0.716 30.286 29.460 0.182 0.000 1.796 474 W HN 0.985 nan 8.180 nan 0.000 0.407 475 A N 2.280 125.092 122.820 -0.013 0.000 1.906 475 A HA -0.327 3.993 4.320 -0.000 0.000 0.222 475 A C 2.121 179.683 177.584 -0.036 0.000 1.282 475 A CA 3.507 55.526 52.037 -0.030 0.000 0.675 475 A CB -1.108 17.854 19.000 -0.064 0.000 0.838 475 A HN 0.878 nan 8.150 nan 0.000 0.469 476 A N -3.048 119.673 122.820 -0.166 0.000 2.042 476 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 476 A C 1.873 179.554 177.584 0.162 0.000 1.167 476 A CA 2.064 54.064 52.037 -0.062 0.000 0.649 476 A CB -0.642 18.255 19.000 -0.172 0.000 0.809 476 A HN 1.001 nan 8.150 nan 0.000 0.457 477 W N -0.551 120.795 121.300 0.077 0.000 2.728 477 W HA 0.231 4.891 4.660 -0.000 0.000 0.270 477 W C 1.359 177.884 176.519 0.009 0.000 1.150 477 W CA 1.148 58.561 57.345 0.113 0.000 1.518 477 W CB 0.377 29.995 29.460 0.264 0.000 1.069 477 W HN 0.063 nan 8.180 nan 0.000 0.590 478 K N 0.358 120.713 120.400 -0.075 0.000 2.374 478 K HA 0.381 4.701 4.320 -0.000 0.000 0.202 478 K C 0.523 177.034 176.600 -0.148 0.000 1.040 478 K CA 0.700 56.761 56.287 -0.376 0.000 1.085 478 K CB 0.697 32.866 32.500 -0.551 0.000 0.873 478 K HN 0.137 nan 8.250 nan 0.000 0.539 479 G N 1.873 110.648 108.800 -0.041 0.000 2.787 479 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.685 479 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.685 479 G C -0.239 174.679 174.900 0.030 0.000 1.437 479 G CA -0.172 44.919 45.100 -0.013 0.000 0.872 479 G HN 0.154 nan 8.290 nan 0.000 0.566 480 S N -0.082 115.630 115.700 0.020 0.000 2.589 480 S HA 0.562 5.032 4.470 -0.000 0.000 0.265 480 S C 1.996 176.620 174.600 0.041 0.000 1.342 480 S CA 1.853 60.071 58.200 0.029 0.000 1.005 480 S CB 0.556 63.762 63.200 0.010 0.000 0.909 480 S HN 2.776 nan 8.310 nan 0.000 0.555 481 G N 1.470 110.290 108.800 0.032 0.000 2.498 481 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.229 481 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.229 481 G C 0.149 175.057 174.900 0.014 0.000 1.156 481 G CA 0.478 45.581 45.100 0.006 0.000 0.680 481 G HN 0.929 nan 8.290 nan 0.000 0.512 482 Y N 2.597 122.875 120.300 -0.037 0.000 2.465 482 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 482 Y C 0.695 176.610 175.900 0.025 0.000 1.102 482 Y CA 0.560 58.644 58.100 -0.026 0.000 1.358 482 Y CB 1.028 39.460 38.460 -0.047 0.000 1.213 482 Y HN 0.229 nan 8.280 nan 0.000 0.525 483 S N 7.283 122.828 115.700 -0.257 0.000 2.420 483 S HA 0.429 4.899 4.470 -0.000 0.000 0.313 483 S C -0.460 174.169 174.600 0.048 0.000 1.079 483 S CA -0.850 57.330 58.200 -0.034 0.000 1.104 483 S CB -0.168 63.054 63.200 0.036 0.000 0.969 483 S HN 0.712 nan 8.310 nan 0.000 0.471 484 L N 4.653 125.984 121.223 0.181 0.000 2.479 484 L HA 0.218 4.558 4.340 -0.000 0.000 0.270 484 L C 1.833 178.669 176.870 -0.058 0.000 1.236 484 L CA -0.050 54.897 54.840 0.177 0.000 0.823 484 L CB 0.354 42.502 42.059 0.149 0.000 1.098 484 L HN 0.693 nan 8.230 nan 0.000 0.500 485 K N 0.614 120.744 120.400 -0.449 0.000 2.284 485 K HA 0.246 4.566 4.320 -0.000 0.000 0.198 485 K C 0.044 176.441 176.600 -0.338 0.000 1.048 485 K CA 0.694 56.420 56.287 -0.935 0.000 0.987 485 K CB 0.512 31.939 32.500 -1.790 0.000 0.800 485 K HN 0.721 nan 8.250 nan 0.000 0.486 486 A N 0.329 123.019 122.820 -0.216 0.000 2.605 486 A HA 0.492 4.812 4.320 -0.000 0.000 0.294 486 A C -1.050 176.457 177.584 -0.128 0.000 1.062 486 A CA -0.575 51.392 52.037 -0.117 0.000 0.682 486 A CB 1.465 20.376 19.000 -0.149 0.000 1.278 486 A HN 0.201 nan 8.150 nan 0.000 0.410 487 T N -1.545 112.944 114.554 -0.108 0.000 2.889 487 T HA 0.862 5.212 4.350 -0.000 0.000 0.315 487 T C -0.727 173.911 174.700 -0.104 0.000 1.291 487 T CA 0.006 62.027 62.100 -0.132 0.000 1.028 487 T CB 1.607 70.415 68.868 -0.101 0.000 1.235 487 T HN 2.190 nan 8.240 nan 0.000 0.491 488 T N -0.022 114.466 114.554 -0.109 0.000 3.172 488 T HA 0.628 4.978 4.350 -0.000 0.000 0.320 488 T C -0.792 173.844 174.700 -0.106 0.000 1.085 488 T CA -0.865 61.179 62.100 -0.094 0.000 1.052 488 T CB 1.118 69.938 68.868 -0.081 0.000 1.107 488 T HN 0.789 nan 8.240 nan 0.000 0.458 489 M N 4.793 124.335 119.600 -0.097 0.000 2.227 489 M HA 0.628 5.108 4.480 -0.000 0.000 0.335 489 M C -0.344 175.881 176.300 -0.125 0.000 1.053 489 M CA -0.696 54.540 55.300 -0.108 0.000 0.973 489 M CB 1.864 34.441 32.600 -0.040 0.000 1.623 489 M HN 0.790 nan 8.290 nan 0.000 0.434 490 M N 4.071 123.603 119.600 -0.114 0.000 2.550 490 M HA 0.826 5.306 4.480 -0.000 0.000 0.292 490 M C -1.155 175.245 176.300 0.166 0.000 1.221 490 M CA -1.003 54.304 55.300 0.013 0.000 0.873 490 M CB 2.460 35.065 32.600 0.008 0.000 1.727 490 M HN 0.750 nan 8.290 nan 0.000 0.459 491 I N -0.741 119.988 120.570 0.267 0.000 2.892 491 I HA 0.897 5.067 4.170 -0.000 0.000 0.306 491 I C -1.130 175.190 176.117 0.338 0.000 1.078 491 I CA -0.784 60.705 61.300 0.315 0.000 1.032 491 I CB 2.472 40.540 38.000 0.112 0.000 1.229 491 I HN 1.027 nan 8.210 nan 0.000 0.435 492 R N 3.977 124.667 120.500 0.317 0.000 2.664 492 R HA 0.476 4.816 4.340 -0.000 0.000 0.260 492 R C -3.280 173.061 176.300 0.068 0.000 1.062 492 R CA -1.046 55.075 56.100 0.035 0.000 0.902 492 R CB 2.764 32.631 30.300 -0.723 0.000 1.258 492 R HN 0.513 nan 8.270 nan 0.000 0.465 493 P HA 0.149 nan 4.420 nan 0.000 0.293 493 P C -0.567 176.582 177.300 -0.251 0.000 1.298 493 P CA -0.333 62.507 63.100 -0.433 0.000 0.757 493 P CB 0.517 31.852 31.700 -0.608 0.000 1.262 494 A N 0.721 123.410 122.820 -0.218 0.000 2.981 494 A HA 0.213 4.533 4.320 -0.000 0.000 0.280 494 A C 0.384 177.873 177.584 -0.159 0.000 1.743 494 A CA -0.156 51.792 52.037 -0.148 0.000 1.430 494 A CB -1.695 17.235 19.000 -0.116 0.000 1.085 494 A HN 0.532 nan 8.150 nan 0.000 0.597 495 D N 0.000 120.287 120.400 -0.189 0.000 6.856 495 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 495 D CA 0.000 53.895 54.000 -0.176 0.000 0.868 495 D CB 0.000 40.671 40.800 -0.214 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683