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 3l6h_1_A DATA FIRST_RESID 320 DATA SEQUENCE DKKVDLVYMN WDSEVASINV LTQAMKEHGF DVKTTALDNA VAWQTVANGQ DATA SEQUENCE ADGMVSAWLP NTHKTQWQKY GKSVDLLGPN LKGAKVGFVV PSYMNVNSIE DATA SEQUENCE DLTNQANKTI TGIEPGAGVM AASEKTLNSY DNLKDWKLVP SSSGAMTVAL DATA SEQUENCE GEAIKQHKDI VITGWSPHWM FNKYDLKYLA DPKGTMGTSE NINTIVRKGL DATA SEQUENCE KKENPEAYKV LDKFNWTTKD MEAVMLDIQN GKTPEEAAKN WIKDHQKEVD DATA SEQUENCE KWFK 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 320 D HA 0.000 nan 4.640 nan 0.000 0.175 320 D C 0.000 176.252 176.300 -0.080 0.000 2.045 320 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 320 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 321 K N 2.218 122.522 120.400 -0.160 0.000 2.249 321 K HA 0.524 4.846 4.320 0.004 0.000 0.280 321 K C -0.173 176.379 176.600 -0.079 0.000 1.033 321 K CA -0.383 55.735 56.287 -0.281 0.000 0.946 321 K CB 1.729 33.758 32.500 -0.787 0.000 1.005 321 K HN 0.190 nan 8.250 nan 0.000 0.469 322 K N 1.615 122.081 120.400 0.110 0.000 2.542 322 K HA 0.444 4.767 4.320 0.004 0.000 0.259 322 K C -2.103 174.657 176.600 0.267 0.000 0.932 322 K CA -0.714 55.682 56.287 0.182 0.000 0.820 322 K CB 2.263 34.816 32.500 0.087 0.000 1.345 322 K HN 0.333 nan 8.250 nan 0.000 0.432 323 V N 2.313 122.343 119.914 0.194 0.000 3.000 323 V HA 0.371 4.494 4.120 0.004 0.000 0.300 323 V C -2.166 173.952 176.094 0.039 0.000 1.251 323 V CA -0.595 61.767 62.300 0.102 0.000 0.972 323 V CB 2.107 33.953 31.823 0.038 0.000 1.065 323 V HN 0.880 nan 8.190 nan 0.000 0.431 324 D N 5.695 126.100 120.400 0.009 0.000 2.462 324 D HA 0.516 5.158 4.640 0.004 0.000 0.245 324 D C -1.078 175.203 176.300 -0.031 0.000 1.122 324 D CA -0.056 53.941 54.000 -0.004 0.000 0.864 324 D CB 1.239 42.040 40.800 0.001 0.000 1.098 324 D HN 0.518 nan 8.370 nan 0.000 0.541 325 L N 2.630 123.832 121.223 -0.034 0.000 2.342 325 L HA 0.651 4.994 4.340 0.004 0.000 0.271 325 L C 0.163 177.035 176.870 0.003 0.000 1.008 325 L CA -1.279 53.532 54.840 -0.050 0.000 0.818 325 L CB 2.007 44.010 42.059 -0.094 0.000 1.296 325 L HN 0.208 nan 8.230 nan 0.000 0.427 326 V N -0.328 119.580 119.914 -0.010 0.000 2.960 326 V HA 0.754 4.877 4.120 0.004 0.000 0.315 326 V C -1.082 175.069 176.094 0.094 0.000 1.087 326 V CA -0.636 61.669 62.300 0.008 0.000 0.982 326 V CB 1.676 33.444 31.823 -0.092 0.000 1.039 326 V HN 0.790 nan 8.190 nan 0.000 0.437 327 Y N 0.958 121.178 120.300 -0.133 0.000 2.725 327 Y HA 0.904 5.457 4.550 0.004 0.000 0.333 327 Y C -1.170 174.602 175.900 -0.213 0.000 1.242 327 Y CA -1.616 56.403 58.100 -0.136 0.000 1.059 327 Y CB 1.598 40.002 38.460 -0.093 0.000 1.306 327 Y HN 0.644 nan 8.280 nan 0.000 0.454 328 M N 1.443 120.860 119.600 -0.305 0.000 2.705 328 M HA 0.384 4.867 4.480 0.004 0.000 0.311 328 M C -0.544 175.393 176.300 -0.605 0.000 1.214 328 M CA -0.714 54.147 55.300 -0.732 0.000 0.920 328 M CB 1.179 32.895 32.600 -1.472 0.000 1.687 328 M HN 0.562 nan 8.290 nan 0.000 0.481 329 N N 1.625 119.909 118.700 -0.693 0.000 3.303 329 N HA 0.117 4.860 4.740 0.004 0.000 0.304 329 N C -1.718 173.678 175.510 -0.190 0.000 1.302 329 N CA 0.175 53.044 53.050 -0.303 0.000 1.213 329 N CB 0.048 38.426 38.487 -0.181 0.000 1.481 329 N HN 0.404 nan 8.380 nan 0.000 0.546 330 W N -0.117 121.295 121.300 0.187 0.000 2.736 330 W HA 0.322 4.985 4.660 0.004 0.000 0.335 330 W C 0.935 177.645 176.519 0.319 0.000 1.059 330 W CA -0.935 56.556 57.345 0.242 0.000 1.226 330 W CB 0.802 30.313 29.460 0.086 0.000 1.416 330 W HN 0.095 nan 8.180 nan 0.000 0.505 331 D N 0.722 121.475 120.400 0.587 0.000 2.190 331 D HA -0.194 4.449 4.640 0.004 0.000 0.200 331 D C 2.076 178.622 176.300 0.409 0.000 0.992 331 D CA 2.213 56.469 54.000 0.426 0.000 0.854 331 D CB -0.226 40.809 40.800 0.391 0.000 0.936 331 D HN 0.289 nan 8.370 nan 0.000 0.462 332 S N 0.879 116.897 115.700 0.530 0.000 2.368 332 S HA -0.151 4.321 4.470 0.004 0.000 0.225 332 S C 1.653 176.541 174.600 0.480 0.000 1.030 332 S CA 0.825 59.337 58.200 0.520 0.000 0.999 332 S CB -0.158 63.474 63.200 0.719 0.000 0.844 332 S HN 0.144 nan 8.310 nan 0.000 0.459 333 E N 1.166 121.675 120.200 0.514 0.000 2.299 333 E HA 0.139 4.492 4.350 0.004 0.000 0.193 333 E C 2.275 179.010 176.600 0.225 0.000 0.998 333 E CA 0.404 57.049 56.400 0.408 0.000 0.851 333 E CB -0.729 29.253 29.700 0.469 0.000 0.795 333 E HN 0.468 nan 8.360 nan 0.000 0.492 334 V N 1.809 121.866 119.914 0.238 0.000 2.343 334 V HA -0.228 3.895 4.120 0.004 0.000 0.247 334 V C 2.416 178.534 176.094 0.041 0.000 1.051 334 V CA 1.820 64.172 62.300 0.087 0.000 1.036 334 V CB -0.857 31.070 31.823 0.173 0.000 0.654 334 V HN 0.254 nan 8.190 nan 0.000 0.451 335 A N 0.851 123.770 122.820 0.164 0.000 1.858 335 A HA -0.217 4.106 4.320 0.004 0.000 0.216 335 A C 2.585 180.280 177.584 0.185 0.000 1.190 335 A CA 2.458 54.619 52.037 0.207 0.000 0.617 335 A CB -0.861 18.316 19.000 0.295 0.000 0.827 335 A HN 0.672 nan 8.150 nan 0.000 0.443 336 S N -0.362 115.483 115.700 0.241 0.000 2.355 336 S HA -0.138 4.335 4.470 0.004 0.000 0.222 336 S C 1.869 176.299 174.600 -0.283 0.000 1.031 336 S CA 1.396 59.617 58.200 0.034 0.000 0.993 336 S CB -0.607 62.756 63.200 0.272 0.000 0.859 336 S HN 0.359 nan 8.310 nan 0.000 0.453 337 I N 3.163 123.577 120.570 -0.261 0.000 2.286 337 I HA -0.097 4.075 4.170 0.004 0.000 0.248 337 I C 2.100 178.002 176.117 -0.359 0.000 1.115 337 I CA 1.142 62.196 61.300 -0.410 0.000 1.392 337 I CB -0.639 36.980 38.000 -0.635 0.000 1.065 337 I HN 0.297 nan 8.210 nan 0.000 0.418 338 N N -0.194 118.348 118.700 -0.264 0.000 2.216 338 N HA -0.098 4.645 4.740 0.004 0.000 0.183 338 N C 1.957 177.413 175.510 -0.089 0.000 1.017 338 N CA 1.398 54.357 53.050 -0.151 0.000 0.861 338 N CB -0.007 38.435 38.487 -0.075 0.000 0.986 338 N HN 0.250 nan 8.380 nan 0.000 0.428 339 V N 1.621 121.463 119.914 -0.119 0.000 2.307 339 V HA -0.181 3.942 4.120 0.004 0.000 0.245 339 V C 2.378 178.450 176.094 -0.035 0.000 1.045 339 V CA 1.067 63.337 62.300 -0.051 0.000 1.024 339 V CB -0.397 31.263 31.823 -0.271 0.000 0.651 339 V HN 0.184 nan 8.190 nan 0.000 0.449 340 L N -0.217 120.817 121.223 -0.314 0.000 2.056 340 L HA -0.116 4.227 4.340 0.004 0.000 0.207 340 L C 2.480 179.249 176.870 -0.168 0.000 1.078 340 L CA 2.383 56.982 54.840 -0.401 0.000 0.749 340 L CB -1.017 40.490 42.059 -0.919 0.000 0.901 340 L HN 0.336 nan 8.230 nan 0.000 0.433 341 T N -0.666 113.783 114.554 -0.175 0.000 2.652 341 T HA -0.198 4.155 4.350 0.004 0.000 0.267 341 T C 1.834 176.544 174.700 0.017 0.000 1.039 341 T CA 1.570 63.617 62.100 -0.089 0.000 1.153 341 T CB -0.176 68.629 68.868 -0.105 0.000 0.863 341 T HN 0.349 nan 8.240 nan 0.000 0.428 342 Q N 0.663 120.488 119.800 0.042 0.000 2.084 342 Q HA 0.043 4.386 4.340 0.004 0.000 0.202 342 Q C 2.713 178.803 176.000 0.150 0.000 0.978 342 Q CA 1.520 57.377 55.803 0.090 0.000 0.844 342 Q CB -0.847 27.949 28.738 0.097 0.000 0.898 342 Q HN 0.576 nan 8.270 nan 0.000 0.426 343 A N 0.840 123.806 122.820 0.243 0.000 1.865 343 A HA -0.190 4.133 4.320 0.004 0.000 0.217 343 A C 2.213 180.040 177.584 0.405 0.000 1.191 343 A CA 1.818 54.094 52.037 0.398 0.000 0.623 343 A CB -0.579 18.839 19.000 0.697 0.000 0.826 343 A HN 0.333 nan 8.150 nan 0.000 0.444 344 M N -1.055 118.784 119.600 0.398 0.000 2.159 344 M HA -0.157 4.326 4.480 0.004 0.000 0.263 344 M C 2.149 178.647 176.300 0.331 0.000 1.063 344 M CA 1.689 57.203 55.300 0.356 0.000 1.110 344 M CB -0.336 32.255 32.600 -0.016 0.000 1.374 344 M HN 0.334 nan 8.290 nan 0.000 0.411 345 K N 0.393 120.913 120.400 0.200 0.000 2.057 345 K HA -0.160 4.162 4.320 0.004 0.000 0.207 345 K C 1.716 178.365 176.600 0.082 0.000 1.049 345 K CA 1.339 57.714 56.287 0.147 0.000 0.931 345 K CB -0.103 32.449 32.500 0.088 0.000 0.714 345 K HN 0.394 nan 8.250 nan 0.000 0.440 346 E N -0.319 119.899 120.200 0.030 0.000 2.268 346 E HA -0.132 4.221 4.350 0.004 0.000 0.195 346 E C 0.861 177.287 176.600 -0.289 0.000 0.995 346 E CA 0.670 56.999 56.400 -0.119 0.000 0.836 346 E CB 0.094 29.704 29.700 -0.150 0.000 0.763 346 E HN 0.394 nan 8.360 nan 0.000 0.491 347 H N -0.969 118.019 119.070 -0.137 0.000 2.507 347 H HA 0.187 4.745 4.556 0.004 0.000 0.294 347 H C 0.967 176.311 175.328 0.027 0.000 1.064 347 H CA 0.573 56.529 56.048 -0.154 0.000 1.138 347 H CB 0.977 30.429 29.762 -0.517 0.000 1.515 347 H HN 0.308 nan 8.280 nan 0.000 0.547 348 G N 0.867 109.722 108.800 0.092 0.000 2.157 348 G HA2 -0.264 3.698 3.960 0.004 0.000 0.248 348 G HA3 -0.264 3.698 3.960 0.004 0.000 0.248 348 G C -0.049 174.838 174.900 -0.021 0.000 0.979 348 G CA -0.358 44.744 45.100 0.004 0.000 0.650 348 G HN 0.240 nan 8.290 nan 0.000 0.529 349 F N 1.213 121.204 119.950 0.069 0.000 2.399 349 F HA 0.467 4.996 4.527 0.004 0.000 0.342 349 F C 0.738 176.564 175.800 0.043 0.000 1.106 349 F CA -0.399 57.643 58.000 0.070 0.000 1.196 349 F CB 1.002 40.063 39.000 0.103 0.000 1.163 349 F HN -0.018 nan 8.300 nan 0.000 0.547 350 D N 3.144 123.660 120.400 0.193 0.000 2.339 350 D HA 0.273 4.916 4.640 0.004 0.000 0.241 350 D C -1.007 175.380 176.300 0.145 0.000 1.183 350 D CA -0.000 54.076 54.000 0.127 0.000 0.859 350 D CB 0.846 41.688 40.800 0.072 0.000 1.067 350 D HN 0.126 nan 8.370 nan 0.000 0.484 351 V N 4.963 124.943 119.914 0.110 0.000 2.417 351 V HA 0.351 4.474 4.120 0.004 0.000 0.291 351 V C 0.323 176.441 176.094 0.040 0.000 1.024 351 V CA -0.841 61.501 62.300 0.070 0.000 0.861 351 V CB 1.727 33.575 31.823 0.041 0.000 0.985 351 V HN 0.384 nan 8.190 nan 0.000 0.436 352 K N 3.272 123.689 120.400 0.029 0.000 2.292 352 K HA 0.684 5.007 4.320 0.004 0.000 0.257 352 K C -0.492 176.122 176.600 0.023 0.000 0.940 352 K CA -0.296 56.006 56.287 0.025 0.000 0.811 352 K CB 1.879 34.394 32.500 0.024 0.000 1.120 352 K HN 0.904 nan 8.250 nan 0.000 0.428 353 T N -0.248 114.334 114.554 0.046 0.000 2.887 353 T HA 0.543 4.895 4.350 0.004 0.000 0.288 353 T C -0.642 174.142 174.700 0.140 0.000 1.021 353 T CA -0.617 61.547 62.100 0.107 0.000 1.000 353 T CB 1.755 70.691 68.868 0.113 0.000 1.034 353 T HN 0.379 nan 8.240 nan 0.000 0.467 354 T N 1.800 116.431 114.554 0.129 0.000 2.928 354 T HA 0.697 5.050 4.350 0.004 0.000 0.296 354 T C -0.222 174.275 174.700 -0.339 0.000 1.000 354 T CA -0.709 61.367 62.100 -0.039 0.000 0.989 354 T CB 1.356 70.185 68.868 -0.066 0.000 1.005 354 T HN 1.081 nan 8.240 nan 0.000 0.442 355 A N 4.120 126.607 122.820 -0.555 0.000 2.362 355 A HA 0.823 5.146 4.320 0.004 0.000 0.276 355 A C -0.457 176.836 177.584 -0.485 0.000 1.153 355 A CA -0.326 51.151 52.037 -0.932 0.000 0.813 355 A CB -0.025 18.515 19.000 -0.766 0.000 1.081 355 A HN 0.828 nan 8.150 nan 0.000 0.507 356 L N 1.310 122.254 121.223 -0.465 0.000 2.409 356 L HA 0.383 4.726 4.340 0.004 0.000 0.255 356 L C -0.865 175.834 176.870 -0.285 0.000 1.027 356 L CA -1.290 53.377 54.840 -0.288 0.000 0.834 356 L CB 1.845 43.776 42.059 -0.214 0.000 1.426 356 L HN 0.523 nan 8.230 nan 0.000 0.411 357 D N 0.776 121.068 120.400 -0.180 0.000 2.419 357 D HA -0.030 4.612 4.640 0.004 0.000 0.236 357 D C 0.778 177.019 176.300 -0.098 0.000 1.165 357 D CA 0.270 54.191 54.000 -0.131 0.000 0.882 357 D CB 0.611 41.381 40.800 -0.050 0.000 1.201 357 D HN 0.503 nan 8.370 nan 0.000 0.443 358 N N 1.730 120.406 118.700 -0.039 0.000 2.027 358 N HA -0.283 4.460 4.740 0.004 0.000 0.200 358 N C 1.488 177.100 175.510 0.171 0.000 1.042 358 N CA 2.532 55.634 53.050 0.087 0.000 0.871 358 N CB -0.350 38.259 38.487 0.204 0.000 1.063 358 N HN 0.434 nan 8.380 nan 0.000 0.438 359 A N -0.259 122.631 122.820 0.117 0.000 1.972 359 A HA -0.061 4.262 4.320 0.004 0.000 0.219 359 A C 2.516 180.178 177.584 0.129 0.000 1.169 359 A CA 1.791 53.920 52.037 0.153 0.000 0.635 359 A CB -0.715 18.355 19.000 0.117 0.000 0.810 359 A HN 0.235 nan 8.150 nan 0.000 0.446 360 V N -0.409 119.535 119.914 0.049 0.000 2.453 360 V HA -0.157 3.966 4.120 0.004 0.000 0.247 360 V C 2.992 179.054 176.094 -0.053 0.000 1.048 360 V CA 1.590 63.882 62.300 -0.013 0.000 1.049 360 V CB -1.217 30.584 31.823 -0.037 0.000 0.672 360 V HN 0.595 nan 8.190 nan 0.000 0.457 361 A N -0.585 122.206 122.820 -0.048 0.000 1.877 361 A HA -0.245 4.077 4.320 0.004 0.000 0.216 361 A C 1.924 179.432 177.584 -0.127 0.000 1.186 361 A CA 1.995 53.969 52.037 -0.106 0.000 0.620 361 A CB -0.897 18.022 19.000 -0.136 0.000 0.822 361 A HN 0.621 nan 8.150 nan 0.000 0.443 362 W N -0.269 120.926 121.300 -0.175 0.000 2.335 362 W HA -0.186 4.477 4.660 0.005 0.000 0.311 362 W C 2.695 178.861 176.519 -0.588 0.000 1.213 362 W CA 1.819 59.013 57.345 -0.251 0.000 1.274 362 W CB -0.417 28.971 29.460 -0.119 0.000 1.148 362 W HN 0.504 nan 8.180 nan 0.000 0.498 363 Q N -0.441 119.050 119.800 -0.514 0.000 2.124 363 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 363 Q C 1.902 177.726 176.000 -0.294 0.000 0.977 363 Q CA 2.263 57.660 55.803 -0.676 0.000 0.850 363 Q CB -0.301 28.245 28.738 -0.321 0.000 0.901 363 Q HN 0.174 nan 8.270 nan 0.000 0.429 364 T N 0.165 114.607 114.554 -0.186 0.000 2.746 364 T HA -0.113 4.240 4.350 0.004 0.000 0.267 364 T C 1.854 176.487 174.700 -0.112 0.000 1.039 364 T CA 1.429 63.457 62.100 -0.121 0.000 1.142 364 T CB -0.202 68.604 68.868 -0.103 0.000 0.866 364 T HN 0.112 nan 8.240 nan 0.000 0.444 365 V N 1.697 121.528 119.914 -0.138 0.000 2.358 365 V HA -0.121 4.002 4.120 0.004 0.000 0.246 365 V C 2.885 178.936 176.094 -0.072 0.000 1.047 365 V CA 1.563 63.797 62.300 -0.110 0.000 1.035 365 V CB -1.176 30.555 31.823 -0.154 0.000 0.658 365 V HN 0.522 nan 8.190 nan 0.000 0.452 366 A N 0.413 123.175 122.820 -0.097 0.000 1.972 366 A HA -0.191 4.132 4.320 0.004 0.000 0.219 366 A C 1.936 179.516 177.584 -0.007 0.000 1.169 366 A CA 1.975 53.994 52.037 -0.029 0.000 0.635 366 A CB -0.567 18.403 19.000 -0.051 0.000 0.810 366 A HN 0.591 nan 8.150 nan 0.000 0.446 367 N N -1.053 117.625 118.700 -0.036 0.000 2.463 367 N HA 0.178 4.921 4.740 0.004 0.000 0.181 367 N C 1.124 176.629 175.510 -0.009 0.000 1.078 367 N CA 1.121 54.164 53.050 -0.011 0.000 0.902 367 N CB 0.160 38.636 38.487 -0.018 0.000 0.970 367 N HN 0.642 nan 8.380 nan 0.000 0.451 368 G N 0.269 109.058 108.800 -0.018 0.000 2.136 368 G HA2 -0.248 3.714 3.960 0.004 0.000 0.242 368 G HA3 -0.248 3.714 3.960 0.004 0.000 0.242 368 G C 0.787 175.679 174.900 -0.014 0.000 0.989 368 G CA 0.149 45.243 45.100 -0.011 0.000 0.682 368 G HN 0.233 nan 8.290 nan 0.000 0.522 369 Q N -0.701 119.084 119.800 -0.025 0.000 2.354 369 Q HA 0.484 4.826 4.340 0.004 0.000 0.203 369 Q C 1.359 177.342 176.000 -0.028 0.000 0.933 369 Q CA 1.307 57.095 55.803 -0.024 0.000 0.901 369 Q CB 0.435 29.155 28.738 -0.029 0.000 1.007 369 Q HN 1.234 nan 8.270 nan 0.000 0.495 370 A N 0.389 123.186 122.820 -0.039 0.000 2.380 370 A HA 0.429 4.752 4.320 0.004 0.000 0.315 370 A C -0.052 177.509 177.584 -0.039 0.000 1.101 370 A CA -0.609 51.403 52.037 -0.042 0.000 0.771 370 A CB 1.136 20.099 19.000 -0.063 0.000 1.287 370 A HN -0.126 nan 8.150 nan 0.000 0.436 371 D N 0.334 120.714 120.400 -0.034 0.000 2.194 371 D HA 0.284 4.927 4.640 0.004 0.000 0.204 371 D C 0.962 177.233 176.300 -0.048 0.000 0.964 371 D CA 2.054 56.040 54.000 -0.024 0.000 0.846 371 D CB 0.449 41.243 40.800 -0.011 0.000 0.962 371 D HN 0.895 nan 8.370 nan 0.000 0.490 372 G N -0.297 108.453 108.800 -0.084 0.000 2.321 372 G HA2 0.481 4.443 3.960 0.004 0.000 0.296 372 G HA3 0.481 4.443 3.960 0.004 0.000 0.296 372 G C -1.595 173.215 174.900 -0.149 0.000 1.287 372 G CA -0.287 44.741 45.100 -0.120 0.000 0.846 372 G HN 0.080 nan 8.290 nan 0.000 0.508 373 M N -1.321 118.172 119.600 -0.178 0.000 2.682 373 M HA 0.655 5.137 4.480 0.004 0.000 0.272 373 M C -0.546 175.658 176.300 -0.160 0.000 1.232 373 M CA -0.923 54.277 55.300 -0.167 0.000 0.849 373 M CB 2.160 34.653 32.600 -0.180 0.000 1.695 373 M HN 1.277 nan 8.290 nan 0.000 0.481 374 V N -0.984 118.859 119.914 -0.119 0.000 2.915 374 V HA 0.438 4.561 4.120 0.004 0.000 0.364 374 V C 0.180 176.313 176.094 0.066 0.000 1.354 374 V CA 0.461 62.721 62.300 -0.066 0.000 1.213 374 V CB -0.512 31.210 31.823 -0.169 0.000 1.268 374 V HN 0.934 nan 8.190 nan 0.000 0.557 375 S N -0.306 115.462 115.700 0.112 0.000 2.835 375 S HA 0.715 5.188 4.470 0.004 0.000 0.248 375 S C 0.398 175.303 174.600 0.507 0.000 1.070 375 S CA 0.307 58.713 58.200 0.344 0.000 1.090 375 S CB 0.702 64.145 63.200 0.405 0.000 0.978 375 S HN 1.128 nan 8.310 nan 0.000 0.510 376 A N 1.430 124.432 122.820 0.304 0.000 2.316 376 A HA 0.587 4.910 4.320 0.004 0.000 0.311 376 A C -0.744 177.062 177.584 0.370 0.000 1.339 376 A CA -0.499 51.837 52.037 0.497 0.000 0.960 376 A CB -0.233 18.911 19.000 0.239 0.000 1.152 376 A HN 0.624 nan 8.150 nan 0.000 0.547 377 W N 3.422 124.763 121.300 0.067 0.000 2.416 377 W HA 0.554 5.217 4.660 0.005 0.000 0.318 377 W C -0.272 176.154 176.519 -0.155 0.000 1.150 377 W CA 0.067 57.281 57.345 -0.218 0.000 1.392 377 W CB 0.360 29.486 29.460 -0.557 0.000 1.311 377 W HN 0.421 nan 8.180 nan 0.000 0.436 378 L N 5.862 127.101 121.223 0.027 0.000 2.350 378 L HA 0.460 4.803 4.340 0.004 0.000 0.260 378 L C -1.273 175.543 176.870 -0.090 0.000 1.015 378 L CA -2.085 52.733 54.840 -0.038 0.000 0.821 378 L CB 3.067 45.053 42.059 -0.122 0.000 1.370 378 L HN 0.033 nan 8.230 nan 0.000 0.416 379 P HA -0.048 nan 4.420 nan 0.000 0.220 379 P C 0.627 177.900 177.300 -0.046 0.000 1.154 379 P CA 0.975 64.004 63.100 -0.119 0.000 0.830 379 P CB 0.395 32.024 31.700 -0.118 0.000 0.803 380 N N -0.429 118.256 118.700 -0.025 0.000 2.207 380 N HA -0.058 4.685 4.740 0.004 0.000 0.182 380 N C 1.489 177.004 175.510 0.007 0.000 1.020 380 N CA 1.325 54.370 53.050 -0.008 0.000 0.858 380 N CB -0.030 38.446 38.487 -0.019 0.000 0.991 380 N HN -0.042 nan 8.380 nan 0.000 0.427 381 T N -0.433 114.120 114.554 -0.001 0.000 2.708 381 T HA -0.105 4.248 4.350 0.004 0.000 0.266 381 T C 0.639 175.367 174.700 0.047 0.000 1.037 381 T CA 1.252 63.322 62.100 -0.050 0.000 1.146 381 T CB -0.310 68.470 68.868 -0.148 0.000 0.865 381 T HN 0.441 nan 8.240 nan 0.000 0.435 382 H N 0.862 119.981 119.070 0.081 0.000 2.524 382 H HA 0.238 4.796 4.556 0.004 0.000 0.297 382 H C 1.739 177.036 175.328 -0.051 0.000 1.115 382 H CA -0.487 55.578 56.048 0.029 0.000 1.027 382 H CB 0.306 30.184 29.762 0.194 0.000 1.591 382 H HN 0.384 nan 8.280 nan 0.000 0.543 383 K N -0.215 120.241 120.400 0.093 0.000 2.097 383 K HA -0.100 4.222 4.320 0.004 0.000 0.206 383 K C 1.179 177.797 176.600 0.030 0.000 1.049 383 K CA 1.640 57.976 56.287 0.082 0.000 0.933 383 K CB -0.221 32.313 32.500 0.057 0.000 0.717 383 K HN 0.023 nan 8.250 nan 0.000 0.442 384 T N 1.688 116.226 114.554 -0.027 0.000 2.720 384 T HA -0.113 4.239 4.350 0.004 0.000 0.268 384 T C 1.869 176.460 174.700 -0.182 0.000 1.037 384 T CA 1.462 63.513 62.100 -0.083 0.000 1.144 384 T CB -0.109 68.718 68.868 -0.069 0.000 0.864 384 T HN 0.318 nan 8.240 nan 0.000 0.444 385 Q N -0.223 119.393 119.800 -0.307 0.000 2.123 385 Q HA -0.011 4.332 4.340 0.004 0.000 0.199 385 Q C 2.052 177.751 176.000 -0.503 0.000 0.966 385 Q CA 0.789 56.258 55.803 -0.555 0.000 0.845 385 Q CB -0.561 27.370 28.738 -1.345 0.000 0.907 385 Q HN 0.695 nan 8.270 nan 0.000 0.439 386 W N 2.015 122.974 121.300 -0.568 0.000 2.388 386 W HA -0.181 4.482 4.660 0.004 0.000 0.294 386 W C 1.482 177.930 176.519 -0.118 0.000 1.212 386 W CA 1.280 58.473 57.345 -0.252 0.000 1.271 386 W CB 0.217 29.624 29.460 -0.089 0.000 1.126 386 W HN 0.296 nan 8.180 nan 0.000 0.535 387 Q N 0.212 119.943 119.800 -0.115 0.000 2.124 387 Q HA -0.234 4.109 4.340 0.004 0.000 0.202 387 Q C 2.251 178.085 176.000 -0.276 0.000 0.977 387 Q CA 1.705 57.399 55.803 -0.181 0.000 0.850 387 Q CB -0.240 28.443 28.738 -0.091 0.000 0.901 387 Q HN 0.227 nan 8.270 nan 0.000 0.429 388 K N -0.487 119.707 120.400 -0.343 0.000 2.067 388 K HA -0.085 4.238 4.320 0.004 0.000 0.203 388 K C 0.830 177.114 176.600 -0.526 0.000 1.048 388 K CA 0.979 56.959 56.287 -0.512 0.000 0.954 388 K CB 0.273 32.310 32.500 -0.771 0.000 0.737 388 K HN 0.145 nan 8.250 nan 0.000 0.444 389 Y N -0.917 119.294 120.300 -0.149 0.000 2.481 389 Y HA 0.276 4.829 4.550 0.004 0.000 0.247 389 Y C 1.757 177.578 175.900 -0.132 0.000 1.151 389 Y CA -0.070 58.002 58.100 -0.046 0.000 1.238 389 Y CB 0.327 38.887 38.460 0.166 0.000 1.179 389 Y HN 0.137 nan 8.280 nan 0.000 0.524 390 G N 0.693 109.272 108.800 -0.369 0.000 2.442 390 G HA2 -0.214 3.749 3.960 0.004 0.000 0.219 390 G HA3 -0.214 3.749 3.960 0.004 0.000 0.219 390 G C 1.790 176.336 174.900 -0.590 0.000 1.141 390 G CA 0.799 45.277 45.100 -1.037 0.000 0.763 390 G HN 0.122 nan 8.290 nan 0.000 0.554 391 K N 0.845 121.040 120.400 -0.340 0.000 2.366 391 K HA 0.085 4.408 4.320 0.004 0.000 0.198 391 K C 1.939 178.505 176.600 -0.056 0.000 1.044 391 K CA 0.463 56.651 56.287 -0.165 0.000 0.973 391 K CB 0.179 32.603 32.500 -0.127 0.000 0.767 391 K HN 0.261 nan 8.250 nan 0.000 0.475 392 S N 0.699 116.394 115.700 -0.009 0.000 2.557 392 S HA 0.073 4.546 4.470 0.004 0.000 0.223 392 S C 0.597 175.239 174.600 0.069 0.000 0.969 392 S CA -0.448 57.783 58.200 0.051 0.000 0.927 392 S CB 0.162 63.425 63.200 0.106 0.000 0.806 392 S HN 0.145 nan 8.310 nan 0.000 0.489 393 V N -2.074 117.887 119.914 0.077 0.000 3.160 393 V HA 0.674 4.797 4.120 0.004 0.000 0.310 393 V C -1.945 174.232 176.094 0.138 0.000 1.181 393 V CA -1.247 61.119 62.300 0.110 0.000 1.047 393 V CB 1.851 33.766 31.823 0.153 0.000 1.068 393 V HN -0.175 nan 8.190 nan 0.000 0.441 394 D N 2.309 122.797 120.400 0.146 0.000 2.392 394 D HA 0.487 5.130 4.640 0.004 0.000 0.228 394 D C -0.562 175.851 176.300 0.187 0.000 1.074 394 D CA 0.014 54.118 54.000 0.174 0.000 0.838 394 D CB 1.595 42.502 40.800 0.177 0.000 1.067 394 D HN 0.665 nan 8.370 nan 0.000 0.511 395 L N 3.643 125.022 121.223 0.259 0.000 2.369 395 L HA 0.153 4.495 4.340 0.004 0.000 0.279 395 L C 0.504 177.429 176.870 0.093 0.000 1.108 395 L CA 0.303 55.264 54.840 0.203 0.000 0.852 395 L CB 0.289 42.504 42.059 0.260 0.000 1.169 395 L HN 0.454 nan 8.230 nan 0.000 0.452 396 L N 5.067 126.299 121.223 0.014 0.000 2.529 396 L HA 0.410 4.752 4.340 0.004 0.000 0.223 396 L C 1.135 177.971 176.870 -0.057 0.000 1.113 396 L CA 0.422 55.235 54.840 -0.045 0.000 0.861 396 L CB -0.777 41.190 42.059 -0.154 0.000 1.012 396 L HN 0.945 nan 8.230 nan 0.000 0.461 397 G N -0.129 108.638 108.800 -0.056 0.000 2.525 397 G HA2 -0.111 3.852 3.960 0.004 0.000 0.685 397 G HA3 -0.111 3.852 3.960 0.004 0.000 0.685 397 G C -3.009 171.835 174.900 -0.094 0.000 1.290 397 G CA -1.249 43.807 45.100 -0.072 0.000 0.915 397 G HN -0.166 nan 8.290 nan 0.000 0.548 398 P HA 0.184 nan 4.420 nan 0.000 0.267 398 P C 0.484 177.705 177.300 -0.131 0.000 1.205 398 P CA 0.206 63.232 63.100 -0.122 0.000 0.765 398 P CB 0.453 32.081 31.700 -0.121 0.000 0.828 399 N N 2.899 121.515 118.700 -0.141 0.000 2.294 399 N HA 0.100 4.843 4.740 0.004 0.000 0.186 399 N C -0.285 175.135 175.510 -0.150 0.000 1.107 399 N CA 0.183 53.114 53.050 -0.198 0.000 0.884 399 N CB 0.156 38.526 38.487 -0.195 0.000 1.030 399 N HN 0.281 nan 8.380 nan 0.000 0.482 400 L N 0.368 121.517 121.223 -0.123 0.000 2.482 400 L HA 0.482 4.825 4.340 0.004 0.000 0.269 400 L C -1.439 175.321 176.870 -0.183 0.000 0.967 400 L CA -0.673 54.089 54.840 -0.130 0.000 0.851 400 L CB 1.670 43.651 42.059 -0.129 0.000 1.242 400 L HN -0.066 nan 8.230 nan 0.000 0.404 401 K N 3.313 123.623 120.400 -0.151 0.000 2.118 401 K HA 0.653 4.975 4.320 0.004 0.000 0.267 401 K C 0.586 177.096 176.600 -0.151 0.000 0.991 401 K CA -0.015 56.185 56.287 -0.145 0.000 0.916 401 K CB 1.430 33.866 32.500 -0.107 0.000 1.041 401 K HN 0.843 nan 8.250 nan 0.000 0.455 402 G N 0.742 109.453 108.800 -0.148 0.000 2.212 402 G HA2 -0.232 3.731 3.960 0.004 0.000 0.255 402 G HA3 -0.232 3.731 3.960 0.004 0.000 0.255 402 G C 0.100 174.915 174.900 -0.142 0.000 1.062 402 G CA 0.106 45.126 45.100 -0.133 0.000 0.815 402 G HN 0.775 nan 8.290 nan 0.000 0.497 403 A N -0.353 122.360 122.820 -0.179 0.000 2.296 403 A HA 0.884 5.207 4.320 0.004 0.000 0.264 403 A C 0.590 178.155 177.584 -0.032 0.000 1.097 403 A CA 0.785 52.736 52.037 -0.144 0.000 0.811 403 A CB 0.637 19.379 19.000 -0.430 0.000 1.072 403 A HN 1.437 nan 8.150 nan 0.000 0.495 404 K N -1.163 119.317 120.400 0.133 0.000 2.575 404 K HA 0.712 5.034 4.320 0.004 0.000 0.279 404 K C -1.838 174.927 176.600 0.274 0.000 0.969 404 K CA -0.824 55.512 56.287 0.082 0.000 0.868 404 K CB 1.766 34.141 32.500 -0.207 0.000 1.457 404 K HN 0.362 nan 8.250 nan 0.000 0.426 405 V N -0.114 119.895 119.914 0.158 0.000 2.962 405 V HA 0.897 5.019 4.120 0.004 0.000 0.313 405 V C -0.201 176.000 176.094 0.180 0.000 1.099 405 V CA 0.128 62.564 62.300 0.226 0.000 0.971 405 V CB 1.893 33.768 31.823 0.087 0.000 1.028 405 V HN 1.125 nan 8.190 nan 0.000 0.430 406 G N 1.523 110.515 108.800 0.320 0.000 2.322 406 G HA2 0.380 4.343 3.960 0.004 0.000 0.295 406 G HA3 0.380 4.343 3.960 0.004 0.000 0.295 406 G C -1.428 173.671 174.900 0.332 0.000 1.369 406 G CA -0.854 44.386 45.100 0.233 0.000 0.821 406 G HN 0.440 nan 8.290 nan 0.000 0.536 407 F N 0.519 120.527 119.950 0.095 0.000 2.472 407 F HA 0.478 5.008 4.527 0.005 0.000 0.364 407 F C 0.587 176.349 175.800 -0.064 0.000 1.090 407 F CA -0.710 57.280 58.000 -0.016 0.000 1.188 407 F CB 1.490 40.439 39.000 -0.086 0.000 1.105 407 F HN 0.073 nan 8.300 nan 0.000 0.536 408 V N 5.007 124.923 119.914 0.004 0.000 2.555 408 V HA 0.515 4.638 4.120 0.004 0.000 0.302 408 V C -0.284 175.683 176.094 -0.212 0.000 1.038 408 V CA -0.713 61.459 62.300 -0.215 0.000 0.887 408 V CB 1.989 33.558 31.823 -0.423 0.000 0.991 408 V HN 0.562 nan 8.190 nan 0.000 0.434 409 V N 2.960 122.745 119.914 -0.215 0.000 3.001 409 V HA 0.782 4.905 4.120 0.004 0.000 0.314 409 V C -2.900 172.996 176.094 -0.331 0.000 1.099 409 V CA -3.008 59.142 62.300 -0.250 0.000 0.989 409 V CB 2.076 33.787 31.823 -0.187 0.000 1.040 409 V HN 0.652 nan 8.190 nan 0.000 0.434 410 P HA 0.244 nan 4.420 nan 0.000 0.269 410 P C 0.693 177.651 177.300 -0.570 0.000 1.209 410 P CA 0.223 62.928 63.100 -0.659 0.000 0.776 410 P CB 0.776 31.695 31.700 -1.301 0.000 0.876 411 S N 1.137 116.620 115.700 -0.363 0.000 2.474 411 S HA -0.147 4.326 4.470 0.004 0.000 0.235 411 S C 1.400 175.932 174.600 -0.114 0.000 0.997 411 S CA 0.905 59.003 58.200 -0.171 0.000 0.949 411 S CB -0.970 62.199 63.200 -0.051 0.000 0.766 411 S HN 0.623 nan 8.310 nan 0.000 0.517 412 Y N 0.289 120.552 120.300 -0.062 0.000 2.571 412 Y HA 0.346 4.899 4.550 0.005 0.000 0.294 412 Y C 0.665 176.534 175.900 -0.053 0.000 1.141 412 Y CA -0.513 57.555 58.100 -0.053 0.000 1.308 412 Y CB -0.906 37.479 38.460 -0.125 0.000 1.002 412 Y HN 0.105 nan 8.280 nan 0.000 0.551 413 M N 2.158 121.701 119.600 -0.094 0.000 2.228 413 M HA 0.039 4.521 4.480 0.004 0.000 0.351 413 M C 0.549 176.859 176.300 0.017 0.000 1.233 413 M CA 0.137 55.436 55.300 -0.002 0.000 1.129 413 M CB 0.571 33.105 32.600 -0.110 0.000 1.604 413 M HN 0.212 nan 8.290 nan 0.000 0.457 414 N N 1.289 120.019 118.700 0.050 0.000 2.381 414 N HA -0.033 4.710 4.740 0.004 0.000 0.182 414 N C 0.336 175.859 175.510 0.022 0.000 1.025 414 N CA 0.448 53.524 53.050 0.042 0.000 0.888 414 N CB -0.475 38.043 38.487 0.051 0.000 0.965 414 N HN 0.578 nan 8.380 nan 0.000 0.438 415 V N -0.503 119.418 119.914 0.012 0.000 2.686 415 V HA 0.303 4.425 4.120 0.004 0.000 0.295 415 V C 0.750 176.837 176.094 -0.010 0.000 1.055 415 V CA -0.291 62.010 62.300 0.001 0.000 1.050 415 V CB 1.282 33.103 31.823 -0.003 0.000 0.984 415 V HN 0.036 nan 8.190 nan 0.000 0.482 416 N N 1.956 120.652 118.700 -0.008 0.000 2.193 416 N HA 0.147 4.889 4.740 0.004 0.000 0.210 416 N C 0.269 175.774 175.510 -0.008 0.000 1.215 416 N CA 0.427 53.474 53.050 -0.004 0.000 0.901 416 N CB 1.318 39.807 38.487 0.003 0.000 1.060 416 N HN 0.775 nan 8.380 nan 0.000 0.508 417 S N -0.306 115.379 115.700 -0.024 0.000 2.569 417 S HA 0.490 4.962 4.470 0.004 0.000 0.280 417 S C 0.960 175.498 174.600 -0.104 0.000 1.111 417 S CA -0.602 57.571 58.200 -0.044 0.000 0.887 417 S CB 1.084 64.271 63.200 -0.022 0.000 1.095 417 S HN -0.002 nan 8.310 nan 0.000 0.476 418 I N 2.391 122.846 120.570 -0.191 0.000 2.454 418 I HA -0.109 4.063 4.170 0.004 0.000 0.254 418 I C 2.081 177.949 176.117 -0.415 0.000 1.156 418 I CA 1.169 62.236 61.300 -0.389 0.000 1.433 418 I CB -0.167 37.382 38.000 -0.753 0.000 1.082 418 I HN 0.748 nan 8.210 nan 0.000 0.432 419 E N 0.607 120.685 120.200 -0.203 0.000 2.268 419 E HA -0.195 4.158 4.350 0.004 0.000 0.195 419 E C 1.167 177.743 176.600 -0.040 0.000 0.995 419 E CA 0.855 57.239 56.400 -0.027 0.000 0.836 419 E CB -0.032 29.721 29.700 0.088 0.000 0.763 419 E HN 0.486 nan 8.360 nan 0.000 0.491 420 D N 0.340 120.704 120.400 -0.059 0.000 2.323 420 D HA 0.021 4.664 4.640 0.004 0.000 0.209 420 D C 0.488 176.772 176.300 -0.028 0.000 0.973 420 D CA 0.304 54.287 54.000 -0.027 0.000 0.874 420 D CB 0.138 40.928 40.800 -0.016 0.000 0.930 420 D HN 0.107 nan 8.370 nan 0.000 0.521 421 L N 1.087 122.249 121.223 -0.102 0.000 2.499 421 L HA 0.074 4.416 4.340 0.004 0.000 0.273 421 L C 1.699 178.604 176.870 0.058 0.000 1.195 421 L CA 0.171 54.958 54.840 -0.089 0.000 0.882 421 L CB 0.813 42.593 42.059 -0.465 0.000 1.133 421 L HN 0.070 nan 8.230 nan 0.000 0.483 422 T N -1.919 112.798 114.554 0.271 0.000 3.413 422 T HA 0.077 4.430 4.350 0.004 0.000 0.187 422 T C 0.832 175.785 174.700 0.421 0.000 0.961 422 T CA 0.191 62.479 62.100 0.314 0.000 1.085 422 T CB 0.069 69.033 68.868 0.161 0.000 1.345 422 T HN 0.552 nan 8.240 nan 0.000 0.326 423 N N 1.092 119.924 118.700 0.219 0.000 2.291 423 N HA 0.256 4.999 4.740 0.004 0.000 0.244 423 N C -0.454 175.045 175.510 -0.020 0.000 1.216 423 N CA -0.415 52.657 53.050 0.038 0.000 0.879 423 N CB -0.018 38.472 38.487 0.005 0.000 1.167 423 N HN 0.414 nan 8.380 nan 0.000 0.515 424 Q N 0.468 120.329 119.800 0.102 0.000 2.368 424 Q HA 0.588 4.931 4.340 0.004 0.000 0.237 424 Q C 0.507 176.464 176.000 -0.072 0.000 0.987 424 Q CA 0.619 56.458 55.803 0.061 0.000 0.896 424 Q CB 0.665 29.496 28.738 0.155 0.000 1.241 424 Q HN 0.350 nan 8.270 nan 0.000 0.485 425 A N 2.299 125.078 122.820 -0.068 0.000 2.783 425 A HA -0.289 4.034 4.320 0.004 0.000 0.292 425 A C 0.580 178.024 177.584 -0.235 0.000 1.495 425 A CA 0.834 52.806 52.037 -0.109 0.000 0.787 425 A CB -2.288 16.687 19.000 -0.043 0.000 1.017 425 A HN 0.892 nan 8.150 nan 0.000 0.516 426 N N -1.082 117.464 118.700 -0.257 0.000 2.714 426 N HA -0.224 4.518 4.740 0.004 0.000 0.250 426 N C 0.164 175.364 175.510 -0.517 0.000 1.117 426 N CA 2.038 54.909 53.050 -0.298 0.000 0.719 426 N CB -1.592 36.776 38.487 -0.198 0.000 1.081 426 N HN 1.142 nan 8.380 nan 0.000 0.557 427 K N -2.070 117.770 120.400 -0.934 0.000 3.071 427 K HA -0.217 4.106 4.320 0.004 0.000 0.262 427 K C -0.775 175.134 176.600 -1.151 0.000 0.977 427 K CA 1.417 56.540 56.287 -1.940 0.000 0.721 427 K CB -2.127 29.487 32.500 -1.476 0.000 1.293 427 K HN 0.444 nan 8.250 nan 0.000 0.475 428 T N 1.034 115.221 114.554 -0.612 0.000 2.824 428 T HA 0.487 4.839 4.350 0.004 0.000 0.282 428 T C -0.030 174.684 174.700 0.023 0.000 0.993 428 T CA -0.811 61.190 62.100 -0.166 0.000 0.967 428 T CB 1.382 70.157 68.868 -0.155 0.000 0.960 428 T HN 0.048 nan 8.240 nan 0.000 0.441 429 I N 3.435 124.029 120.570 0.041 0.000 2.304 429 I HA 0.227 4.400 4.170 0.004 0.000 0.291 429 I C 0.732 176.805 176.117 -0.074 0.000 1.018 429 I CA -0.464 60.776 61.300 -0.100 0.000 1.260 429 I CB 0.729 38.592 38.000 -0.228 0.000 1.390 429 I HN 0.560 nan 8.210 nan 0.000 0.475 430 T N 6.300 120.800 114.554 -0.089 0.000 2.738 430 T HA 0.445 4.798 4.350 0.004 0.000 0.294 430 T C 0.706 175.388 174.700 -0.030 0.000 0.914 430 T CA -0.339 61.727 62.100 -0.057 0.000 1.052 430 T CB 0.792 69.617 68.868 -0.073 0.000 0.897 430 T HN 0.842 nan 8.240 nan 0.000 0.522 431 G N 2.299 111.103 108.800 0.007 0.000 2.613 431 G HA2 0.784 4.747 3.960 0.004 0.000 0.303 431 G HA3 0.784 4.747 3.960 0.004 0.000 0.303 431 G C 0.093 175.037 174.900 0.072 0.000 1.312 431 G CA -1.021 44.107 45.100 0.046 0.000 1.036 431 G HN 0.752 nan 8.290 nan 0.000 0.513 432 I N -2.934 117.697 120.570 0.101 0.000 4.317 432 I HA 0.563 4.735 4.170 0.004 0.000 0.230 432 I C 0.297 176.485 176.117 0.118 0.000 1.377 432 I CA -0.935 60.447 61.300 0.137 0.000 1.268 432 I CB 0.811 38.927 38.000 0.194 0.000 1.507 432 I HN 0.451 nan 8.210 nan 0.000 0.552 433 E N 1.537 121.827 120.200 0.149 0.000 2.392 433 E HA 0.113 4.466 4.350 0.004 0.000 0.264 433 E C -2.265 174.397 176.600 0.104 0.000 1.024 433 E CA -1.486 54.988 56.400 0.123 0.000 0.903 433 E CB 0.526 30.307 29.700 0.136 0.000 0.963 433 E HN 0.352 nan 8.360 nan 0.000 0.432 434 P HA -0.077 nan 4.420 nan 0.000 0.219 434 P C 1.139 178.480 177.300 0.068 0.000 1.146 434 P CA 1.884 65.022 63.100 0.064 0.000 0.808 434 P CB 0.030 31.759 31.700 0.050 0.000 0.779 435 G N -0.923 107.926 108.800 0.083 0.000 2.813 435 G HA2 0.182 4.145 3.960 0.004 0.000 0.209 435 G HA3 0.182 4.145 3.960 0.004 0.000 0.209 435 G C 0.598 175.572 174.900 0.123 0.000 1.150 435 G CA 0.269 45.421 45.100 0.087 0.000 0.785 435 G HN 0.424 nan 8.290 nan 0.000 0.535 436 A N -0.042 122.867 122.820 0.147 0.000 2.445 436 A HA 0.534 4.856 4.320 0.004 0.000 0.242 436 A C 1.835 179.441 177.584 0.036 0.000 1.075 436 A CA 0.391 52.510 52.037 0.138 0.000 0.777 436 A CB 0.549 19.556 19.000 0.013 0.000 1.013 436 A HN 0.365 nan 8.150 nan 0.000 0.493 437 G N 0.267 109.091 108.800 0.040 0.000 2.432 437 G HA2 -0.105 3.857 3.960 0.004 0.000 0.219 437 G HA3 -0.105 3.857 3.960 0.004 0.000 0.219 437 G C 1.303 176.162 174.900 -0.069 0.000 1.135 437 G CA 1.140 46.276 45.100 0.059 0.000 0.767 437 G HN 0.944 nan 8.290 nan 0.000 0.550 438 V N 0.854 120.649 119.914 -0.198 0.000 2.626 438 V HA -0.101 4.021 4.120 0.004 0.000 0.252 438 V C 2.670 178.752 176.094 -0.021 0.000 1.067 438 V CA 1.718 63.933 62.300 -0.141 0.000 1.081 438 V CB -0.220 31.476 31.823 -0.211 0.000 0.686 438 V HN 0.288 nan 8.190 nan 0.000 0.468 439 M N -0.166 119.428 119.600 -0.010 0.000 2.156 439 M HA -0.007 4.475 4.480 0.004 0.000 0.264 439 M C 2.457 178.786 176.300 0.049 0.000 1.067 439 M CA 1.969 57.295 55.300 0.043 0.000 1.131 439 M CB -1.597 31.029 32.600 0.044 0.000 1.368 439 M HN 0.464 nan 8.290 nan 0.000 0.416 440 A N 0.527 123.366 122.820 0.031 0.000 1.902 440 A HA -0.027 4.296 4.320 0.004 0.000 0.217 440 A C 2.436 180.037 177.584 0.028 0.000 1.181 440 A CA 2.221 54.276 52.037 0.030 0.000 0.623 440 A CB -0.926 18.087 19.000 0.022 0.000 0.818 440 A HN 0.476 nan 8.150 nan 0.000 0.443 441 A N -0.684 122.145 122.820 0.015 0.000 1.930 441 A HA -0.038 4.285 4.320 0.004 0.000 0.217 441 A C 2.415 180.010 177.584 0.018 0.000 1.175 441 A CA 1.965 54.003 52.037 0.001 0.000 0.627 441 A CB -0.782 18.202 19.000 -0.028 0.000 0.815 441 A HN 0.452 nan 8.150 nan 0.000 0.443 442 S N -0.161 115.584 115.700 0.074 0.000 2.382 442 S HA -0.165 4.308 4.470 0.004 0.000 0.228 442 S C 1.801 176.507 174.600 0.177 0.000 1.027 442 S CA 1.580 59.895 58.200 0.192 0.000 0.991 442 S CB -0.270 63.108 63.200 0.297 0.000 0.823 442 S HN 0.731 nan 8.310 nan 0.000 0.469 443 E N 0.909 121.178 120.200 0.115 0.000 2.106 443 E HA -0.143 4.210 4.350 0.004 0.000 0.192 443 E C 2.041 178.689 176.600 0.081 0.000 0.984 443 E CA 0.930 57.388 56.400 0.097 0.000 0.806 443 E CB -0.088 29.654 29.700 0.069 0.000 0.750 443 E HN 0.195 nan 8.360 nan 0.000 0.458 444 K N 0.821 121.256 120.400 0.058 0.000 2.057 444 K HA -0.115 4.208 4.320 0.004 0.000 0.207 444 K C 1.978 178.614 176.600 0.060 0.000 1.049 444 K CA 1.772 58.083 56.287 0.041 0.000 0.931 444 K CB -0.553 31.957 32.500 0.016 0.000 0.714 444 K HN -0.025 nan 8.250 nan 0.000 0.440 445 T N 1.304 115.904 114.554 0.077 0.000 2.777 445 T HA -0.045 4.308 4.350 0.004 0.000 0.266 445 T C 1.616 176.440 174.700 0.207 0.000 1.040 445 T CA 1.394 63.573 62.100 0.131 0.000 1.141 445 T CB -0.162 68.692 68.868 -0.023 0.000 0.868 445 T HN 0.135 nan 8.240 nan 0.000 0.444 446 L N 1.191 122.523 121.223 0.181 0.000 2.191 446 L HA -0.063 4.280 4.340 0.004 0.000 0.212 446 L C 2.031 178.980 176.870 0.133 0.000 1.103 446 L CA 0.903 55.843 54.840 0.165 0.000 0.769 446 L CB -0.501 41.659 42.059 0.168 0.000 0.908 446 L HN 0.249 nan 8.230 nan 0.000 0.438 447 N N -1.220 117.542 118.700 0.103 0.000 2.353 447 N HA -0.010 4.733 4.740 0.004 0.000 0.185 447 N C 1.664 177.199 175.510 0.042 0.000 1.098 447 N CA 0.438 53.529 53.050 0.068 0.000 0.872 447 N CB 0.642 39.158 38.487 0.047 0.000 0.970 447 N HN 0.136 nan 8.380 nan 0.000 0.467 448 S N -0.659 115.070 115.700 0.048 0.000 2.499 448 S HA 0.170 4.642 4.470 0.004 0.000 0.225 448 S C 0.037 174.554 174.600 -0.139 0.000 1.050 448 S CA -0.092 58.072 58.200 -0.059 0.000 0.928 448 S CB 0.249 63.383 63.200 -0.109 0.000 0.803 448 S HN 0.226 nan 8.310 nan 0.000 0.506 449 Y N 2.581 122.863 120.300 -0.030 0.000 2.341 449 Y HA 0.240 4.793 4.550 0.004 0.000 0.340 449 Y C 0.825 176.710 175.900 -0.025 0.000 0.997 449 Y CA -0.896 57.180 58.100 -0.040 0.000 1.149 449 Y CB 0.629 39.048 38.460 -0.068 0.000 1.171 449 Y HN 0.019 nan 8.280 nan 0.000 0.494 450 D N 1.018 121.477 120.400 0.098 0.000 2.178 450 D HA -0.208 4.435 4.640 0.004 0.000 0.201 450 D C 1.658 178.011 176.300 0.088 0.000 0.980 450 D CA 1.360 55.404 54.000 0.073 0.000 0.842 450 D CB -0.066 40.760 40.800 0.043 0.000 0.948 450 D HN 0.658 nan 8.370 nan 0.000 0.472 451 N N 0.784 119.538 118.700 0.090 0.000 2.453 451 N HA -0.142 4.601 4.740 0.004 0.000 0.183 451 N C 1.271 176.803 175.510 0.036 0.000 1.041 451 N CA 0.414 53.503 53.050 0.065 0.000 0.900 451 N CB -0.299 38.208 38.487 0.033 0.000 0.961 451 N HN 0.279 nan 8.380 nan 0.000 0.443 452 L N -0.075 121.145 121.223 -0.005 0.000 2.685 452 L HA 0.208 4.550 4.340 0.004 0.000 0.233 452 L C 2.004 178.990 176.870 0.192 0.000 1.173 452 L CA -0.212 54.589 54.840 -0.066 0.000 0.961 452 L CB 0.044 42.002 42.059 -0.169 0.000 1.217 452 L HN -0.015 nan 8.230 nan 0.000 0.478 453 K N 1.014 121.525 120.400 0.186 0.000 2.063 453 K HA -0.175 4.148 4.320 0.004 0.000 0.208 453 K C 1.264 177.974 176.600 0.183 0.000 1.048 453 K CA 1.634 58.016 56.287 0.157 0.000 0.928 453 K CB 0.068 32.637 32.500 0.114 0.000 0.713 453 K HN 0.193 nan 8.250 nan 0.000 0.442 454 D N -0.830 119.712 120.400 0.236 0.000 2.328 454 D HA -0.008 4.635 4.640 0.004 0.000 0.221 454 D C -0.356 176.026 176.300 0.137 0.000 1.072 454 D CA 0.140 54.230 54.000 0.150 0.000 0.850 454 D CB 0.033 40.881 40.800 0.081 0.000 0.922 454 D HN 0.143 nan 8.370 nan 0.000 0.516 455 W N 2.271 123.575 121.300 0.007 0.000 2.283 455 W HA 0.250 4.913 4.660 0.005 0.000 0.341 455 W C 0.898 177.413 176.519 -0.006 0.000 1.206 455 W CA -0.669 56.670 57.345 -0.010 0.000 1.294 455 W CB 0.832 30.282 29.460 -0.016 0.000 1.154 455 W HN -0.278 nan 8.180 nan 0.000 0.613 456 K N 1.291 121.796 120.400 0.174 0.000 2.502 456 K HA 0.683 5.006 4.320 0.004 0.000 0.257 456 K C -1.853 174.800 176.600 0.089 0.000 0.938 456 K CA -1.163 55.186 56.287 0.104 0.000 0.819 456 K CB 1.838 34.357 32.500 0.033 0.000 1.333 456 K HN 0.380 nan 8.250 nan 0.000 0.434 457 L N 2.624 123.894 121.223 0.079 0.000 2.260 457 L HA 0.302 4.645 4.340 0.004 0.000 0.289 457 L C -1.278 175.612 176.870 0.035 0.000 1.057 457 L CA -0.285 54.589 54.840 0.058 0.000 0.811 457 L CB 1.404 43.510 42.059 0.079 0.000 1.184 457 L HN 0.531 nan 8.230 nan 0.000 0.429 458 V N 8.336 128.259 119.914 0.016 0.000 2.350 458 V HA 0.446 4.569 4.120 0.004 0.000 0.276 458 V C -1.911 174.194 176.094 0.019 0.000 1.028 458 V CA -1.340 60.966 62.300 0.010 0.000 0.860 458 V CB 1.033 32.851 31.823 -0.009 0.000 0.990 458 V HN 0.733 nan 8.190 nan 0.000 0.453 459 P HA 0.357 nan 4.420 nan 0.000 0.277 459 P C -0.068 177.255 177.300 0.039 0.000 1.240 459 P CA 0.001 63.125 63.100 0.040 0.000 0.798 459 P CB 1.929 33.656 31.700 0.044 0.000 0.979 460 S N 1.052 116.784 115.700 0.054 0.000 4.055 460 S HA 0.586 5.059 4.470 0.004 0.000 0.180 460 S C 0.019 174.668 174.600 0.082 0.000 1.191 460 S CA 0.137 58.371 58.200 0.057 0.000 1.195 460 S CB 0.104 63.333 63.200 0.048 0.000 1.932 460 S HN 0.725 nan 8.310 nan 0.000 0.781 461 S N -0.276 115.487 115.700 0.104 0.000 2.643 461 S HA 0.633 5.106 4.470 0.004 0.000 0.270 461 S C 0.506 175.224 174.600 0.197 0.000 1.166 461 S CA 0.055 58.342 58.200 0.146 0.000 0.815 461 S CB 0.859 64.134 63.200 0.126 0.000 1.139 461 S HN 0.476 nan 8.310 nan 0.000 0.472 462 S N 0.666 116.533 115.700 0.278 0.000 2.359 462 S HA -0.030 4.443 4.470 0.004 0.000 0.223 462 S C 2.000 176.782 174.600 0.304 0.000 1.039 462 S CA 1.955 60.386 58.200 0.385 0.000 1.042 462 S CB -1.221 62.284 63.200 0.508 0.000 0.915 462 S HN 1.026 nan 8.310 nan 0.000 0.439 463 G N 0.973 109.926 108.800 0.255 0.000 2.402 463 G HA2 0.012 3.975 3.960 0.004 0.000 0.216 463 G HA3 0.012 3.975 3.960 0.004 0.000 0.216 463 G C 1.548 176.549 174.900 0.167 0.000 1.162 463 G CA 0.827 46.062 45.100 0.224 0.000 0.777 463 G HN 0.587 nan 8.290 nan 0.000 0.539 464 A N 0.457 123.355 122.820 0.131 0.000 1.972 464 A HA 0.041 4.364 4.320 0.004 0.000 0.219 464 A C 2.249 179.872 177.584 0.065 0.000 1.169 464 A CA 1.905 53.995 52.037 0.089 0.000 0.635 464 A CB -0.344 18.700 19.000 0.073 0.000 0.810 464 A HN 0.376 nan 8.150 nan 0.000 0.446 465 M N 0.875 120.517 119.600 0.072 0.000 2.132 465 M HA -0.119 4.364 4.480 0.004 0.000 0.263 465 M C 2.160 178.436 176.300 -0.040 0.000 1.065 465 M CA 2.591 57.898 55.300 0.012 0.000 1.122 465 M CB -1.221 31.396 32.600 0.027 0.000 1.365 465 M HN 0.579 nan 8.290 nan 0.000 0.411 466 T N -1.703 112.855 114.554 0.008 0.000 2.904 466 T HA -0.026 4.327 4.350 0.004 0.000 0.267 466 T C 1.897 176.638 174.700 0.068 0.000 1.059 466 T CA 1.297 63.399 62.100 0.004 0.000 1.137 466 T CB -1.089 67.876 68.868 0.161 0.000 0.879 466 T HN 0.206 nan 8.240 nan 0.000 0.467 467 V N 2.219 122.192 119.914 0.098 0.000 2.343 467 V HA -0.072 4.051 4.120 0.004 0.000 0.247 467 V C 3.252 179.355 176.094 0.015 0.000 1.051 467 V CA 1.661 64.010 62.300 0.082 0.000 1.036 467 V CB -1.397 30.475 31.823 0.082 0.000 0.654 467 V HN 0.680 nan 8.190 nan 0.000 0.451 468 A N -0.267 122.544 122.820 -0.014 0.000 1.930 468 A HA -0.174 4.149 4.320 0.004 0.000 0.217 468 A C 2.148 179.666 177.584 -0.110 0.000 1.175 468 A CA 1.915 53.923 52.037 -0.049 0.000 0.627 468 A CB -0.534 18.438 19.000 -0.046 0.000 0.815 468 A HN 0.454 nan 8.150 nan 0.000 0.443 469 L N 0.189 121.309 121.223 -0.173 0.000 2.046 469 L HA -0.043 4.300 4.340 0.004 0.000 0.208 469 L C 2.369 178.999 176.870 -0.401 0.000 1.077 469 L CA 2.369 57.018 54.840 -0.318 0.000 0.747 469 L CB -1.053 40.748 42.059 -0.431 0.000 0.896 469 L HN 0.291 nan 8.230 nan 0.000 0.432 470 G N -1.266 107.351 108.800 -0.304 0.000 2.418 470 G HA2 -0.213 3.750 3.960 0.004 0.000 0.217 470 G HA3 -0.213 3.750 3.960 0.004 0.000 0.217 470 G C 1.435 176.293 174.900 -0.071 0.000 1.158 470 G CA 0.607 45.594 45.100 -0.189 0.000 0.771 470 G HN 0.416 nan 8.290 nan 0.000 0.545 471 E N 0.903 121.076 120.200 -0.045 0.000 2.106 471 E HA -0.019 4.333 4.350 0.004 0.000 0.192 471 E C 2.943 179.528 176.600 -0.025 0.000 0.984 471 E CA 0.929 57.320 56.400 -0.015 0.000 0.806 471 E CB -0.556 29.140 29.700 -0.008 0.000 0.750 471 E HN 0.345 nan 8.360 nan 0.000 0.458 472 A N 1.452 124.238 122.820 -0.056 0.000 1.883 472 A HA -0.173 4.150 4.320 0.004 0.000 0.217 472 A C 2.348 179.934 177.584 0.005 0.000 1.186 472 A CA 1.296 53.311 52.037 -0.037 0.000 0.624 472 A CB -0.739 18.217 19.000 -0.072 0.000 0.822 472 A HN 0.180 nan 8.150 nan 0.000 0.444 473 I N -0.792 119.760 120.570 -0.030 0.000 2.286 473 I HA -0.259 3.913 4.170 0.004 0.000 0.248 473 I C 2.485 178.650 176.117 0.080 0.000 1.115 473 I CA 1.513 62.849 61.300 0.060 0.000 1.392 473 I CB -0.245 37.724 38.000 -0.052 0.000 1.065 473 I HN 0.312 nan 8.210 nan 0.000 0.418 474 K N 0.197 120.629 120.400 0.055 0.000 2.103 474 K HA -0.186 4.137 4.320 0.004 0.000 0.207 474 K C 1.893 178.520 176.600 0.045 0.000 1.048 474 K CA 1.100 57.424 56.287 0.061 0.000 0.930 474 K CB 0.021 32.552 32.500 0.052 0.000 0.716 474 K HN 0.302 nan 8.250 nan 0.000 0.444 475 Q N -0.606 119.214 119.800 0.033 0.000 2.360 475 Q HA -0.034 4.309 4.340 0.004 0.000 0.202 475 Q C -0.357 175.674 176.000 0.051 0.000 0.915 475 Q CA 0.330 56.148 55.803 0.026 0.000 0.943 475 Q CB 0.363 29.109 28.738 0.013 0.000 1.064 475 Q HN 0.384 nan 8.270 nan 0.000 0.511 476 H N -0.384 118.610 119.070 -0.127 0.000 2.903 476 H HA -0.130 4.429 4.556 0.005 0.000 0.285 476 H C -0.631 174.602 175.328 -0.159 0.000 1.231 476 H CA 0.677 56.519 56.048 -0.343 0.000 1.135 476 H CB -0.930 28.585 29.762 -0.412 0.000 1.328 476 H HN 0.054 nan 8.280 nan 0.000 0.388 477 K N 0.719 121.139 120.400 0.033 0.000 2.168 477 K HA 0.126 4.448 4.320 0.004 0.000 0.258 477 K C 0.113 176.785 176.600 0.121 0.000 1.010 477 K CA -0.581 55.739 56.287 0.056 0.000 0.929 477 K CB 0.534 33.045 32.500 0.019 0.000 0.998 477 K HN 0.208 nan 8.250 nan 0.000 0.479 478 D N 1.705 122.149 120.400 0.074 0.000 2.424 478 D HA 0.226 4.868 4.640 0.004 0.000 0.244 478 D C -0.260 176.030 176.300 -0.016 0.000 1.134 478 D CA 0.399 54.425 54.000 0.043 0.000 0.881 478 D CB 0.632 41.450 40.800 0.029 0.000 1.191 478 D HN 0.341 nan 8.370 nan 0.000 0.445 479 I N 0.741 121.274 120.570 -0.062 0.000 2.787 479 I HA 0.212 4.385 4.170 0.004 0.000 0.294 479 I C -1.771 174.273 176.117 -0.122 0.000 1.365 479 I CA -0.651 60.592 61.300 -0.095 0.000 1.029 479 I CB 1.916 39.841 38.000 -0.125 0.000 1.313 479 I HN 0.005 nan 8.210 nan 0.000 0.431 480 V N 7.459 127.305 119.914 -0.113 0.000 2.443 480 V HA 0.504 4.626 4.120 0.004 0.000 0.293 480 V C -0.169 175.803 176.094 -0.202 0.000 1.021 480 V CA -0.478 61.725 62.300 -0.163 0.000 0.848 480 V CB 1.394 33.119 31.823 -0.164 0.000 0.998 480 V HN 0.571 nan 8.190 nan 0.000 0.424 481 I N 1.409 121.861 120.570 -0.196 0.000 2.750 481 I HA 0.751 4.924 4.170 0.004 0.000 0.308 481 I C 0.573 176.654 176.117 -0.061 0.000 1.016 481 I CA -0.578 60.627 61.300 -0.158 0.000 1.098 481 I CB 2.429 40.303 38.000 -0.210 0.000 1.279 481 I HN 0.617 nan 8.210 nan 0.000 0.454 482 T N 1.653 116.220 114.554 0.021 0.000 2.987 482 T HA 0.552 4.904 4.350 0.004 0.000 0.288 482 T C 0.345 175.148 174.700 0.172 0.000 0.981 482 T CA -0.476 61.726 62.100 0.171 0.000 1.031 482 T CB -0.539 68.433 68.868 0.174 0.000 0.976 482 T HN 0.946 nan 8.240 nan 0.000 0.612 483 G N 2.507 111.377 108.800 0.116 0.000 2.521 483 G HA2 0.727 4.689 3.960 0.004 0.000 0.323 483 G HA3 0.727 4.689 3.960 0.004 0.000 0.323 483 G C -1.118 173.989 174.900 0.344 0.000 1.211 483 G CA -1.446 43.632 45.100 -0.036 0.000 0.979 483 G HN 0.933 nan 8.290 nan 0.000 0.490 484 W N -1.380 120.000 121.300 0.133 0.000 3.066 484 W HA 0.722 5.385 4.660 0.004 0.000 0.330 484 W C -1.030 175.772 176.519 0.472 0.000 1.253 484 W CA -1.111 56.407 57.345 0.288 0.000 1.187 484 W CB 0.847 30.315 29.460 0.012 0.000 1.434 484 W HN 0.561 nan 8.180 nan 0.000 0.572 485 S N 2.127 118.220 115.700 0.654 0.000 2.513 485 S HA 0.669 5.142 4.470 0.004 0.000 0.299 485 S C -2.713 172.195 174.600 0.513 0.000 1.087 485 S CA -1.240 57.224 58.200 0.439 0.000 1.012 485 S CB 1.973 65.261 63.200 0.147 0.000 1.044 485 S HN 0.248 nan 8.310 nan 0.000 0.485 486 P HA 0.403 nan 4.420 nan 0.000 0.279 486 P C -0.892 176.618 177.300 0.350 0.000 1.239 486 P CA -0.108 63.151 63.100 0.265 0.000 0.789 486 P CB 0.458 32.218 31.700 0.099 0.000 0.933 487 H N 2.228 121.386 119.070 0.147 0.000 3.085 487 H HA 0.076 4.635 4.556 0.005 0.000 0.356 487 H C 0.362 175.690 175.328 -0.000 0.000 1.178 487 H CA -0.625 55.390 56.048 -0.056 0.000 1.214 487 H CB 1.054 30.522 29.762 -0.491 0.000 1.881 487 H HN 0.608 nan 8.280 nan 0.000 0.538 488 W N 5.074 126.451 121.300 0.128 0.000 2.465 488 W HA -0.093 4.570 4.660 0.004 0.000 0.268 488 W C 1.395 178.002 176.519 0.147 0.000 1.242 488 W CA 1.035 58.455 57.345 0.124 0.000 1.248 488 W CB -0.700 28.772 29.460 0.020 0.000 1.118 488 W HN 0.547 nan 8.180 nan 0.000 0.587 489 M N -0.784 118.654 119.600 -0.271 0.000 2.374 489 M HA -0.017 4.466 4.480 0.004 0.000 0.264 489 M C 1.459 177.571 176.300 -0.314 0.000 1.067 489 M CA 1.640 56.632 55.300 -0.514 0.000 1.103 489 M CB -1.361 30.589 32.600 -1.083 0.000 1.402 489 M HN -0.215 nan 8.290 nan 0.000 0.444 490 F N 1.567 121.460 119.950 -0.094 0.000 2.407 490 F HA -0.004 4.526 4.527 0.005 0.000 0.299 490 F C 2.000 177.800 175.800 0.001 0.000 1.097 490 F CA 1.133 59.100 58.000 -0.055 0.000 1.422 490 F CB -0.681 38.286 39.000 -0.054 0.000 1.067 490 F HN 0.361 nan 8.300 nan 0.000 0.539 491 N N -0.223 118.589 118.700 0.187 0.000 2.270 491 N HA -0.022 4.720 4.740 0.004 0.000 0.198 491 N C 1.420 176.965 175.510 0.058 0.000 1.117 491 N CA 0.336 53.463 53.050 0.127 0.000 0.845 491 N CB 0.116 38.689 38.487 0.142 0.000 0.980 491 N HN 0.020 nan 8.380 nan 0.000 0.486 492 K N -1.234 119.160 120.400 -0.009 0.000 2.312 492 K HA 0.212 4.535 4.320 0.004 0.000 0.206 492 K C -0.659 175.718 176.600 -0.372 0.000 1.121 492 K CA 0.778 56.935 56.287 -0.217 0.000 0.923 492 K CB 0.011 32.351 32.500 -0.268 0.000 1.162 492 K HN 0.014 nan 8.250 nan 0.000 0.478 493 Y N 0.729 121.026 120.300 -0.005 0.000 2.534 493 Y HA 0.340 4.893 4.550 0.004 0.000 0.329 493 Y C -0.495 175.376 175.900 -0.048 0.000 1.154 493 Y CA -1.629 56.443 58.100 -0.047 0.000 1.192 493 Y CB 0.985 39.366 38.460 -0.132 0.000 1.275 493 Y HN -0.033 nan 8.280 nan 0.000 0.491 494 D N 2.171 122.655 120.400 0.139 0.000 2.441 494 D HA 0.355 4.998 4.640 0.004 0.000 0.221 494 D C -1.128 175.165 176.300 -0.013 0.000 1.156 494 D CA 0.227 54.268 54.000 0.069 0.000 0.896 494 D CB -0.344 40.502 40.800 0.077 0.000 1.028 494 D HN 0.464 nan 8.370 nan 0.000 0.509 495 L N 2.700 123.921 121.223 -0.003 0.000 2.279 495 L HA 0.642 4.985 4.340 0.004 0.000 0.262 495 L C 0.086 176.968 176.870 0.019 0.000 1.019 495 L CA -1.137 53.654 54.840 -0.083 0.000 0.823 495 L CB 1.864 43.782 42.059 -0.235 0.000 1.358 495 L HN 0.213 nan 8.230 nan 0.000 0.432 496 K N -0.342 120.032 120.400 -0.044 0.000 2.527 496 K HA 0.483 4.805 4.320 0.004 0.000 0.260 496 K C -1.847 174.728 176.600 -0.041 0.000 0.937 496 K CA -0.941 55.351 56.287 0.009 0.000 0.826 496 K CB 1.514 34.017 32.500 0.005 0.000 1.359 496 K HN 0.215 nan 8.250 nan 0.000 0.434 497 Y N 1.624 121.952 120.300 0.046 0.000 2.319 497 Y HA 0.225 4.778 4.550 0.005 0.000 0.328 497 Y C 0.388 176.288 175.900 -0.001 0.000 1.133 497 Y CA -0.444 57.673 58.100 0.030 0.000 1.265 497 Y CB 0.895 39.355 38.460 0.001 0.000 1.218 497 Y HN 0.297 nan 8.280 nan 0.000 0.508 498 L N 3.758 125.075 121.223 0.156 0.000 2.380 498 L HA 0.382 4.725 4.340 0.004 0.000 0.273 498 L C 0.578 177.476 176.870 0.045 0.000 1.138 498 L CA -0.820 54.062 54.840 0.069 0.000 0.832 498 L CB 0.525 42.610 42.059 0.044 0.000 1.124 498 L HN 0.725 nan 8.230 nan 0.000 0.454 499 A N 2.020 124.846 122.820 0.010 0.000 2.520 499 A HA 0.091 4.414 4.320 0.004 0.000 0.235 499 A C 0.006 177.570 177.584 -0.034 0.000 1.065 499 A CA 0.073 52.105 52.037 -0.008 0.000 0.764 499 A CB 0.022 19.021 19.000 -0.003 0.000 1.002 499 A HN 0.774 nan 8.150 nan 0.000 0.502 500 D N 1.848 122.236 120.400 -0.020 0.000 2.513 500 D HA 0.315 4.958 4.640 0.004 0.000 0.295 500 D C -1.581 174.760 176.300 0.069 0.000 1.202 500 D CA -1.323 52.685 54.000 0.014 0.000 0.849 500 D CB 0.700 41.463 40.800 -0.061 0.000 1.116 500 D HN 0.210 nan 8.370 nan 0.000 0.502 501 P HA -0.122 nan 4.420 nan 0.000 0.222 501 P C 0.830 178.134 177.300 0.007 0.000 1.147 501 P CA 0.738 63.868 63.100 0.049 0.000 0.790 501 P CB 0.428 32.163 31.700 0.058 0.000 0.780 502 K N -1.189 119.214 120.400 0.005 0.000 2.418 502 K HA 0.162 4.485 4.320 0.004 0.000 0.195 502 K C 1.332 177.894 176.600 -0.063 0.000 1.035 502 K CA 0.654 56.870 56.287 -0.118 0.000 1.003 502 K CB -0.353 31.918 32.500 -0.381 0.000 0.793 502 K HN 0.146 nan 8.250 nan 0.000 0.494 503 G N 2.117 110.909 108.800 -0.013 0.000 2.160 503 G HA2 -0.309 3.654 3.960 0.004 0.000 0.251 503 G HA3 -0.309 3.654 3.960 0.004 0.000 0.251 503 G C 0.842 175.718 174.900 -0.040 0.000 1.008 503 G CA 0.935 46.014 45.100 -0.034 0.000 0.724 503 G HN 0.426 nan 8.290 nan 0.000 0.514 504 T N -2.592 111.949 114.554 -0.023 0.000 3.072 504 T HA 0.203 4.556 4.350 0.004 0.000 0.266 504 T C 2.029 176.691 174.700 -0.063 0.000 1.127 504 T CA 1.302 63.382 62.100 -0.032 0.000 1.107 504 T CB -0.049 68.820 68.868 0.002 0.000 0.910 504 T HN 0.205 nan 8.240 nan 0.000 0.513 505 M N 1.446 120.986 119.600 -0.102 0.000 2.494 505 M HA 0.343 4.825 4.480 0.004 0.000 0.232 505 M C 1.226 177.482 176.300 -0.073 0.000 1.137 505 M CA 0.175 55.401 55.300 -0.123 0.000 1.012 505 M CB -1.015 31.461 32.600 -0.207 0.000 1.567 505 M HN 0.593 nan 8.290 nan 0.000 0.486 506 G N 0.632 109.396 108.800 -0.060 0.000 2.692 506 G HA2 -0.143 3.819 3.960 0.004 0.000 0.686 506 G HA3 -0.143 3.819 3.960 0.004 0.000 0.686 506 G C 0.219 175.082 174.900 -0.062 0.000 1.243 506 G CA 0.007 45.078 45.100 -0.049 0.000 0.782 506 G HN 0.332 nan 8.290 nan 0.000 0.625 507 T N -3.047 111.470 114.554 -0.061 0.000 3.048 507 T HA 0.589 4.942 4.350 0.004 0.000 0.254 507 T C 1.150 175.804 174.700 -0.076 0.000 0.942 507 T CA 1.183 63.240 62.100 -0.072 0.000 0.931 507 T CB 0.889 69.720 68.868 -0.062 0.000 1.220 507 T HN 1.774 nan 8.240 nan 0.000 0.503 508 S N 1.771 117.429 115.700 -0.070 0.000 2.235 508 S HA 0.344 4.817 4.470 0.004 0.000 0.152 508 S C -1.030 173.521 174.600 -0.082 0.000 1.649 508 S CA -0.543 57.610 58.200 -0.078 0.000 1.277 508 S CB 0.052 63.208 63.200 -0.073 0.000 1.299 508 S HN 0.267 nan 8.310 nan 0.000 0.388 509 E N 2.416 122.569 120.200 -0.078 0.000 2.331 509 E HA 0.383 4.736 4.350 0.004 0.000 0.272 509 E C -0.320 176.186 176.600 -0.156 0.000 1.036 509 E CA -0.241 56.109 56.400 -0.083 0.000 0.864 509 E CB 0.719 30.419 29.700 -0.001 0.000 1.035 509 E HN 0.552 nan 8.360 nan 0.000 0.408 510 N N 1.753 120.334 118.700 -0.199 0.000 2.312 510 N HA 0.433 5.176 4.740 0.004 0.000 0.296 510 N C -0.202 175.072 175.510 -0.394 0.000 1.193 510 N CA -0.621 52.266 53.050 -0.272 0.000 0.773 510 N CB 1.706 40.076 38.487 -0.194 0.000 1.435 510 N HN 0.278 nan 8.380 nan 0.000 0.484 511 I N 1.464 121.736 120.570 -0.497 0.000 2.371 511 I HA 0.213 4.385 4.170 0.004 0.000 0.290 511 I C 0.280 176.255 176.117 -0.236 0.000 1.028 511 I CA -0.243 60.741 61.300 -0.527 0.000 1.345 511 I CB 0.428 38.095 38.000 -0.554 0.000 1.407 511 I HN 0.191 nan 8.210 nan 0.000 0.501 512 N N 3.763 122.380 118.700 -0.139 0.000 2.362 512 N HA 0.456 5.199 4.740 0.004 0.000 0.299 512 N C -0.917 174.564 175.510 -0.049 0.000 1.170 512 N CA -0.603 52.397 53.050 -0.083 0.000 0.825 512 N CB 2.443 40.889 38.487 -0.068 0.000 1.299 512 N HN 0.448 nan 8.380 nan 0.000 0.502 513 T N 1.555 116.069 114.554 -0.066 0.000 2.794 513 T HA 0.535 4.888 4.350 0.004 0.000 0.280 513 T C 0.177 174.824 174.700 -0.088 0.000 0.987 513 T CA -0.491 61.556 62.100 -0.088 0.000 0.993 513 T CB 0.443 69.246 68.868 -0.109 0.000 0.939 513 T HN 0.407 nan 8.240 nan 0.000 0.449 514 I N 0.845 121.345 120.570 -0.117 0.000 2.689 514 I HA 0.916 5.089 4.170 0.004 0.000 0.299 514 I C -0.528 175.531 176.117 -0.098 0.000 1.059 514 I CA -1.417 59.835 61.300 -0.081 0.000 1.055 514 I CB 2.051 39.987 38.000 -0.106 0.000 1.243 514 I HN 0.440 nan 8.210 nan 0.000 0.425 515 V N 1.885 121.781 119.914 -0.031 0.000 3.102 515 V HA 0.656 4.778 4.120 0.004 0.000 0.312 515 V C -0.070 176.042 176.094 0.029 0.000 1.135 515 V CA -1.077 61.215 62.300 -0.013 0.000 1.022 515 V CB 1.729 33.567 31.823 0.025 0.000 1.056 515 V HN 1.099 nan 8.190 nan 0.000 0.436 516 R N 1.437 121.950 120.500 0.021 0.000 2.694 516 R HA 0.362 4.705 4.340 0.004 0.000 0.268 516 R C -0.358 175.975 176.300 0.055 0.000 1.061 516 R CA -0.489 55.628 56.100 0.028 0.000 1.133 516 R CB 0.394 30.701 30.300 0.011 0.000 1.020 516 R HN 0.751 nan 8.270 nan 0.000 0.475 517 K N 1.056 121.484 120.400 0.047 0.000 2.368 517 K HA 0.156 4.479 4.320 0.004 0.000 0.282 517 K C 0.711 177.326 176.600 0.026 0.000 1.035 517 K CA 0.675 56.988 56.287 0.043 0.000 0.973 517 K CB 1.021 33.542 32.500 0.036 0.000 0.957 517 K HN 0.970 nan 8.250 nan 0.000 0.474 518 G N 1.870 110.677 108.800 0.011 0.000 2.238 518 G HA2 -0.255 3.708 3.960 0.004 0.000 0.217 518 G HA3 -0.255 3.708 3.960 0.004 0.000 0.217 518 G C 0.614 175.510 174.900 -0.008 0.000 0.996 518 G CA 0.093 45.190 45.100 -0.005 0.000 0.632 518 G HN 0.543 nan 8.290 nan 0.000 0.503 519 L N 1.419 122.657 121.223 0.025 0.000 2.046 519 L HA 0.218 4.561 4.340 0.004 0.000 0.208 519 L C 2.669 179.535 176.870 -0.006 0.000 1.077 519 L CA 3.168 58.044 54.840 0.059 0.000 0.747 519 L CB -0.443 41.706 42.059 0.150 0.000 0.896 519 L HN 0.400 nan 8.230 nan 0.000 0.432 520 K N -0.516 119.766 120.400 -0.197 0.000 2.044 520 K HA -0.298 4.025 4.320 0.004 0.000 0.210 520 K C 2.321 178.760 176.600 -0.267 0.000 1.049 520 K CA 2.168 58.099 56.287 -0.594 0.000 0.927 520 K CB -0.136 31.850 32.500 -0.857 0.000 0.713 520 K HN 0.312 nan 8.250 nan 0.000 0.443 521 K N 0.263 120.570 120.400 -0.156 0.000 2.044 521 K HA -0.102 4.221 4.320 0.004 0.000 0.204 521 K C 1.747 178.322 176.600 -0.042 0.000 1.049 521 K CA 1.452 57.687 56.287 -0.086 0.000 0.945 521 K CB 0.161 32.623 32.500 -0.063 0.000 0.724 521 K HN 0.189 nan 8.250 nan 0.000 0.440 522 E N -0.146 120.040 120.200 -0.023 0.000 2.122 522 E HA -0.064 4.289 4.350 0.004 0.000 0.190 522 E C 0.379 176.992 176.600 0.023 0.000 0.977 522 E CA 0.498 56.899 56.400 0.002 0.000 0.820 522 E CB 0.220 29.925 29.700 0.008 0.000 0.770 522 E HN 0.079 nan 8.360 nan 0.000 0.462 523 N N 0.197 118.921 118.700 0.041 0.000 2.765 523 N HA 0.100 4.842 4.740 0.004 0.000 0.277 523 N C -2.206 173.374 175.510 0.116 0.000 1.750 523 N CA -1.929 51.170 53.050 0.083 0.000 0.827 523 N CB 0.840 39.388 38.487 0.102 0.000 1.200 523 N HN -0.124 nan 8.380 nan 0.000 0.494 524 P HA -0.106 nan 4.420 nan 0.000 0.218 524 P C 0.807 178.216 177.300 0.181 0.000 1.149 524 P CA 1.089 64.249 63.100 0.100 0.000 0.817 524 P CB 0.689 32.418 31.700 0.048 0.000 0.785 525 E N 0.199 120.515 120.200 0.192 0.000 2.072 525 E HA -0.094 4.259 4.350 0.004 0.000 0.191 525 E C 2.188 179.007 176.600 0.366 0.000 0.985 525 E CA 1.374 57.940 56.400 0.276 0.000 0.801 525 E CB -0.892 28.959 29.700 0.252 0.000 0.750 525 E HN 0.220 nan 8.360 nan 0.000 0.452 526 A N 0.622 123.649 122.820 0.345 0.000 1.898 526 A HA -0.183 4.140 4.320 0.004 0.000 0.216 526 A C 2.148 179.759 177.584 0.044 0.000 1.181 526 A CA 1.271 53.401 52.037 0.156 0.000 0.620 526 A CB -0.865 18.230 19.000 0.160 0.000 0.819 526 A HN 0.326 nan 8.150 nan 0.000 0.442 527 Y N 0.913 121.216 120.300 0.004 0.000 2.128 527 Y HA -0.265 4.288 4.550 0.004 0.000 0.284 527 Y C 2.281 178.154 175.900 -0.045 0.000 1.154 527 Y CA 2.434 60.519 58.100 -0.026 0.000 1.149 527 Y CB -0.178 38.282 38.460 0.000 0.000 0.976 527 Y HN 0.257 nan 8.280 nan 0.000 0.505 528 K N -0.691 119.788 120.400 0.132 0.000 2.057 528 K HA -0.154 4.169 4.320 0.004 0.000 0.207 528 K C 1.948 178.471 176.600 -0.128 0.000 1.049 528 K CA 1.685 57.993 56.287 0.034 0.000 0.931 528 K CB -0.393 32.176 32.500 0.115 0.000 0.714 528 K HN 0.218 nan 8.250 nan 0.000 0.440 529 V N 1.829 121.636 119.914 -0.177 0.000 2.307 529 V HA -0.230 3.893 4.120 0.004 0.000 0.245 529 V C 2.231 178.086 176.094 -0.398 0.000 1.045 529 V CA 1.571 63.651 62.300 -0.366 0.000 1.024 529 V CB -0.437 31.071 31.823 -0.525 0.000 0.651 529 V HN 0.262 nan 8.190 nan 0.000 0.449 530 L N 0.132 121.128 121.223 -0.378 0.000 2.131 530 L HA -0.204 4.139 4.340 0.004 0.000 0.210 530 L C 2.330 178.988 176.870 -0.354 0.000 1.092 530 L CA 1.909 56.519 54.840 -0.383 0.000 0.759 530 L CB -0.562 41.288 42.059 -0.348 0.000 0.903 530 L HN 0.409 nan 8.230 nan 0.000 0.435 531 D N 0.055 120.209 120.400 -0.410 0.000 2.144 531 D HA -0.165 4.478 4.640 0.004 0.000 0.200 531 D C 2.102 178.265 176.300 -0.228 0.000 0.978 531 D CA 1.274 55.056 54.000 -0.362 0.000 0.833 531 D CB 0.212 40.755 40.800 -0.429 0.000 0.961 531 D HN 0.120 nan 8.370 nan 0.000 0.470 532 K N -0.888 119.386 120.400 -0.210 0.000 2.314 532 K HA 0.019 4.342 4.320 0.004 0.000 0.198 532 K C 0.345 176.784 176.600 -0.268 0.000 1.045 532 K CA -0.358 55.847 56.287 -0.137 0.000 0.988 532 K CB -0.013 32.468 32.500 -0.031 0.000 0.783 532 K HN 0.116 nan 8.250 nan 0.000 0.484 533 F N 3.597 123.130 119.950 -0.695 0.000 2.580 533 F HA -0.113 4.416 4.527 0.004 0.000 0.398 533 F C -0.023 175.359 175.800 -0.698 0.000 1.023 533 F CA 0.098 57.370 58.000 -1.215 0.000 1.188 533 F CB -0.209 38.132 39.000 -1.098 0.000 1.005 533 F HN 0.204 nan 8.300 nan 0.000 0.546 534 N N 5.603 123.562 118.700 -1.234 0.000 2.598 534 N HA 0.647 5.389 4.740 0.004 0.000 0.263 534 N C -1.816 173.551 175.510 -0.239 0.000 1.254 534 N CA -0.968 51.660 53.050 -0.704 0.000 0.863 534 N CB 1.407 39.761 38.487 -0.221 0.000 1.586 534 N HN 0.625 nan 8.380 nan 0.000 0.491 535 W N -0.589 120.471 121.300 -0.401 0.000 2.826 535 W HA 0.691 5.354 4.660 0.005 0.000 0.410 535 W C -1.479 174.956 176.519 -0.140 0.000 1.128 535 W CA -0.373 56.889 57.345 -0.137 0.000 1.176 535 W CB -0.356 29.027 29.460 -0.129 0.000 1.475 535 W HN 0.790 nan 8.180 nan 0.000 0.588 536 T N -2.570 111.901 114.554 -0.139 0.000 2.948 536 T HA 0.402 4.755 4.350 0.004 0.000 0.285 536 T C 0.711 175.135 174.700 -0.461 0.000 1.019 536 T CA 0.385 62.341 62.100 -0.239 0.000 1.013 536 T CB 1.647 70.458 68.868 -0.095 0.000 1.117 536 T HN 0.459 nan 8.240 nan 0.000 0.533 537 T N 0.729 115.103 114.554 -0.298 0.000 2.665 537 T HA -0.115 4.238 4.350 0.004 0.000 0.268 537 T C 1.835 176.379 174.700 -0.259 0.000 1.035 537 T CA 1.651 63.592 62.100 -0.265 0.000 1.151 537 T CB -0.368 68.410 68.868 -0.150 0.000 0.862 537 T HN 0.619 nan 8.240 nan 0.000 0.438 538 K N 0.569 120.862 120.400 -0.179 0.000 2.097 538 K HA -0.100 4.222 4.320 0.004 0.000 0.206 538 K C 2.113 178.626 176.600 -0.146 0.000 1.049 538 K CA 1.290 57.515 56.287 -0.103 0.000 0.933 538 K CB -0.109 32.378 32.500 -0.022 0.000 0.717 538 K HN 0.353 nan 8.250 nan 0.000 0.442 539 D N 0.854 121.092 120.400 -0.271 0.000 2.097 539 D HA -0.197 4.446 4.640 0.004 0.000 0.195 539 D C 1.830 177.626 176.300 -0.838 0.000 0.989 539 D CA 1.154 54.922 54.000 -0.387 0.000 0.827 539 D CB -0.100 40.478 40.800 -0.370 0.000 0.966 539 D HN 0.178 nan 8.370 nan 0.000 0.456 540 M N 0.794 119.658 119.600 -1.227 0.000 2.159 540 M HA -0.164 4.318 4.480 0.004 0.000 0.263 540 M C 1.838 177.951 176.300 -0.312 0.000 1.063 540 M CA 1.468 56.188 55.300 -0.967 0.000 1.110 540 M CB 0.084 32.201 32.600 -0.805 0.000 1.374 540 M HN -0.091 nan 8.290 nan 0.000 0.411 541 E N 0.161 120.237 120.200 -0.206 0.000 2.077 541 E HA -0.195 4.158 4.350 0.004 0.000 0.193 541 E C 1.976 178.591 176.600 0.025 0.000 0.989 541 E CA 1.319 57.708 56.400 -0.018 0.000 0.800 541 E CB -0.203 29.504 29.700 0.012 0.000 0.746 541 E HN 0.662 nan 8.360 nan 0.000 0.452 542 A N 0.773 123.595 122.820 0.005 0.000 1.902 542 A HA -0.157 4.166 4.320 0.004 0.000 0.217 542 A C 2.480 180.135 177.584 0.118 0.000 1.181 542 A CA 1.280 53.382 52.037 0.108 0.000 0.623 542 A CB -0.627 18.513 19.000 0.234 0.000 0.818 542 A HN 0.124 nan 8.150 nan 0.000 0.443 543 V N -0.176 119.776 119.914 0.064 0.000 2.307 543 V HA -0.288 3.835 4.120 0.004 0.000 0.245 543 V C 2.642 178.795 176.094 0.098 0.000 1.045 543 V CA 2.138 64.507 62.300 0.115 0.000 1.024 543 V CB -0.683 31.224 31.823 0.140 0.000 0.651 543 V HN 0.562 nan 8.190 nan 0.000 0.449 544 M N -0.710 118.945 119.600 0.091 0.000 2.108 544 M HA -0.183 4.300 4.480 0.004 0.000 0.261 544 M C 2.260 178.577 176.300 0.028 0.000 1.066 544 M CA 1.628 56.992 55.300 0.106 0.000 1.107 544 M CB -0.495 32.230 32.600 0.207 0.000 1.356 544 M HN 0.306 nan 8.290 nan 0.000 0.406 545 L N 0.699 121.958 121.223 0.060 0.000 2.013 545 L HA -0.273 4.070 4.340 0.004 0.000 0.212 545 L C 1.651 178.508 176.870 -0.022 0.000 1.073 545 L CA 2.260 57.113 54.840 0.022 0.000 0.753 545 L CB -1.221 40.880 42.059 0.069 0.000 0.890 545 L HN 0.250 nan 8.230 nan 0.000 0.432 546 D N -0.159 120.256 120.400 0.025 0.000 2.117 546 D HA -0.173 4.469 4.640 0.004 0.000 0.197 546 D C 2.335 178.627 176.300 -0.014 0.000 0.987 546 D CA 1.358 55.372 54.000 0.024 0.000 0.829 546 D CB -0.068 40.777 40.800 0.075 0.000 0.961 546 D HN 0.435 nan 8.370 nan 0.000 0.460 547 I N 0.621 121.178 120.570 -0.022 0.000 2.286 547 I HA -0.245 3.927 4.170 0.004 0.000 0.248 547 I C 2.233 178.271 176.117 -0.131 0.000 1.115 547 I CA 0.819 62.092 61.300 -0.046 0.000 1.392 547 I CB -0.132 37.860 38.000 -0.015 0.000 1.065 547 I HN -0.017 nan 8.210 nan 0.000 0.418 548 Q N 0.492 120.144 119.800 -0.246 0.000 2.226 548 Q HA -0.154 4.189 4.340 0.004 0.000 0.204 548 Q C 1.197 177.055 176.000 -0.237 0.000 0.975 548 Q CA 1.327 56.896 55.803 -0.390 0.000 0.866 548 Q CB -0.587 27.742 28.738 -0.682 0.000 0.915 548 Q HN 0.579 nan 8.270 nan 0.000 0.440 549 N N -0.891 117.722 118.700 -0.144 0.000 2.313 549 N HA 0.180 4.923 4.740 0.004 0.000 0.207 549 N C 0.545 176.022 175.510 -0.055 0.000 1.141 549 N CA 0.557 53.554 53.050 -0.088 0.000 0.830 549 N CB 0.907 39.361 38.487 -0.055 0.000 1.008 549 N HN 0.336 nan 8.380 nan 0.000 0.481 550 G N -0.199 108.567 108.800 -0.057 0.000 2.201 550 G HA2 -0.234 3.728 3.960 0.004 0.000 0.212 550 G HA3 -0.234 3.728 3.960 0.004 0.000 0.212 550 G C -0.081 174.811 174.900 -0.013 0.000 0.994 550 G CA -0.477 44.604 45.100 -0.032 0.000 0.644 550 G HN 0.106 nan 8.290 nan 0.000 0.508 551 K N 2.376 122.772 120.400 -0.007 0.000 2.350 551 K HA 0.411 4.734 4.320 0.004 0.000 0.279 551 K C 1.128 177.738 176.600 0.016 0.000 1.027 551 K CA 0.463 56.758 56.287 0.013 0.000 0.969 551 K CB 0.928 33.445 32.500 0.028 0.000 0.954 551 K HN 0.561 nan 8.250 nan 0.000 0.474 552 T N -0.293 114.275 114.554 0.024 0.000 2.856 552 T HA 0.086 4.438 4.350 0.004 0.000 0.306 552 T C -1.739 172.984 174.700 0.037 0.000 1.062 552 T CA -1.325 60.791 62.100 0.027 0.000 1.083 552 T CB 0.605 69.490 68.868 0.028 0.000 0.984 552 T HN 0.211 nan 8.240 nan 0.000 0.542 553 P HA -0.084 nan 4.420 nan 0.000 0.216 553 P C 1.496 178.824 177.300 0.047 0.000 1.150 553 P CA 1.052 64.177 63.100 0.043 0.000 0.837 553 P CB 0.076 31.793 31.700 0.029 0.000 0.786 554 E N 0.521 120.744 120.200 0.038 0.000 2.038 554 E HA -0.250 4.103 4.350 0.004 0.000 0.195 554 E C 2.035 178.673 176.600 0.064 0.000 1.000 554 E CA 1.527 57.952 56.400 0.043 0.000 0.803 554 E CB -0.255 29.465 29.700 0.033 0.000 0.750 554 E HN 0.362 nan 8.360 nan 0.000 0.448 555 E N 0.031 120.267 120.200 0.059 0.000 2.208 555 E HA -0.118 4.235 4.350 0.004 0.000 0.193 555 E C 1.946 178.603 176.600 0.094 0.000 0.988 555 E CA 0.849 57.289 56.400 0.068 0.000 0.828 555 E CB -0.141 29.589 29.700 0.050 0.000 0.763 555 E HN 0.274 nan 8.360 nan 0.000 0.478 556 A N 1.847 124.726 122.820 0.098 0.000 1.898 556 A HA 0.033 4.355 4.320 0.004 0.000 0.216 556 A C 2.508 180.210 177.584 0.198 0.000 1.181 556 A CA 1.649 53.766 52.037 0.133 0.000 0.620 556 A CB -0.705 18.360 19.000 0.108 0.000 0.819 556 A HN 0.420 nan 8.150 nan 0.000 0.442 557 A N -0.095 122.829 122.820 0.173 0.000 1.902 557 A HA -0.150 4.173 4.320 0.004 0.000 0.217 557 A C 2.111 179.857 177.584 0.269 0.000 1.181 557 A CA 1.787 53.957 52.037 0.221 0.000 0.623 557 A CB -0.434 18.648 19.000 0.136 0.000 0.818 557 A HN 0.527 nan 8.150 nan 0.000 0.443 558 K N -0.278 120.232 120.400 0.184 0.000 2.057 558 K HA -0.141 4.182 4.320 0.004 0.000 0.207 558 K C 1.779 178.478 176.600 0.165 0.000 1.049 558 K CA 1.410 57.790 56.287 0.154 0.000 0.931 558 K CB -0.237 32.321 32.500 0.096 0.000 0.714 558 K HN 0.394 nan 8.250 nan 0.000 0.440 559 N N 0.214 119.021 118.700 0.177 0.000 2.120 559 N HA -0.193 4.549 4.740 0.004 0.000 0.188 559 N C 1.381 177.029 175.510 0.230 0.000 1.024 559 N CA 1.088 54.237 53.050 0.166 0.000 0.852 559 N CB -0.382 38.200 38.487 0.159 0.000 1.003 559 N HN 0.333 nan 8.380 nan 0.000 0.424 560 W N 1.701 123.107 121.300 0.177 0.000 2.381 560 W HA 0.081 4.744 4.660 0.004 0.000 0.301 560 W C 1.962 178.656 176.519 0.291 0.000 1.205 560 W CA 0.760 58.272 57.345 0.278 0.000 1.285 560 W CB -0.307 29.338 29.460 0.309 0.000 1.133 560 W HN -0.063 nan 8.180 nan 0.000 0.521 561 I N 0.851 121.641 120.570 0.367 0.000 2.179 561 I HA -0.359 3.813 4.170 0.004 0.000 0.242 561 I C 2.459 178.542 176.117 -0.058 0.000 1.088 561 I CA 1.709 63.098 61.300 0.148 0.000 1.357 561 I CB -0.649 37.493 38.000 0.237 0.000 1.051 561 I HN -0.099 nan 8.210 nan 0.000 0.409 562 K N 0.540 120.931 120.400 -0.015 0.000 2.044 562 K HA -0.232 4.090 4.320 0.004 0.000 0.210 562 K C 1.736 178.239 176.600 -0.162 0.000 1.049 562 K CA 1.932 58.178 56.287 -0.069 0.000 0.927 562 K CB -0.297 32.184 32.500 -0.031 0.000 0.713 562 K HN 0.270 nan 8.250 nan 0.000 0.443 563 D N -0.151 120.123 120.400 -0.210 0.000 2.218 563 D HA -0.095 4.548 4.640 0.004 0.000 0.204 563 D C 0.398 176.254 176.300 -0.739 0.000 0.976 563 D CA 1.327 55.084 54.000 -0.406 0.000 0.853 563 D CB -0.034 40.544 40.800 -0.370 0.000 0.939 563 D HN 0.367 nan 8.370 nan 0.000 0.481 564 H N -0.911 117.835 119.070 -0.540 0.000 2.591 564 H HA 0.207 4.765 4.556 0.004 0.000 0.241 564 H C 0.955 176.012 175.328 -0.451 0.000 1.292 564 H CA -0.221 55.475 56.048 -0.587 0.000 1.022 564 H CB 0.769 29.894 29.762 -1.062 0.000 1.875 564 H HN -0.188 nan 8.280 nan 0.000 0.570 565 Q N 1.403 121.062 119.800 -0.235 0.000 2.084 565 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 565 Q C 2.034 177.947 176.000 -0.145 0.000 0.978 565 Q CA 1.658 57.363 55.803 -0.163 0.000 0.844 565 Q CB 0.258 28.926 28.738 -0.117 0.000 0.898 565 Q HN 0.409 nan 8.270 nan 0.000 0.426 566 K N -0.496 119.826 120.400 -0.130 0.000 2.155 566 K HA -0.138 4.185 4.320 0.004 0.000 0.203 566 K C 1.653 178.176 176.600 -0.129 0.000 1.052 566 K CA 1.224 57.452 56.287 -0.098 0.000 0.948 566 K CB 0.128 32.586 32.500 -0.070 0.000 0.728 566 K HN 0.159 nan 8.250 nan 0.000 0.448 567 E N -0.130 119.975 120.200 -0.160 0.000 2.072 567 E HA -0.144 4.209 4.350 0.004 0.000 0.191 567 E C 1.795 178.098 176.600 -0.496 0.000 0.985 567 E CA 1.138 57.422 56.400 -0.193 0.000 0.801 567 E CB 0.040 29.690 29.700 -0.083 0.000 0.750 567 E HN 0.027 nan 8.360 nan 0.000 0.452 568 V N 1.574 121.141 119.914 -0.578 0.000 2.427 568 V HA -0.212 3.911 4.120 0.004 0.000 0.248 568 V C 1.326 177.138 176.094 -0.471 0.000 1.051 568 V CA 1.757 63.493 62.300 -0.939 0.000 1.048 568 V CB -0.413 31.160 31.823 -0.417 0.000 0.666 568 V HN 0.227 nan 8.190 nan 0.000 0.456 569 D N 0.231 120.537 120.400 -0.158 0.000 2.218 569 D HA -0.155 4.488 4.640 0.004 0.000 0.204 569 D C 2.161 178.490 176.300 0.050 0.000 0.976 569 D CA 1.005 55.040 54.000 0.057 0.000 0.853 569 D CB -0.190 40.636 40.800 0.045 0.000 0.939 569 D HN 0.429 nan 8.370 nan 0.000 0.481 570 K N -0.148 120.198 120.400 -0.090 0.000 2.209 570 K HA -0.116 4.206 4.320 0.004 0.000 0.204 570 K C 1.837 178.494 176.600 0.095 0.000 1.048 570 K CA 0.590 56.873 56.287 -0.007 0.000 0.940 570 K CB -0.030 32.460 32.500 -0.016 0.000 0.729 570 K HN 0.233 nan 8.250 nan 0.000 0.451 571 W N -0.256 121.013 121.300 -0.052 0.000 2.425 571 W HA -0.027 4.635 4.660 0.003 0.000 0.277 571 W C 1.070 177.294 176.519 -0.491 0.000 1.231 571 W CA 0.516 57.675 57.345 -0.309 0.000 1.248 571 W CB -0.679 28.489 29.460 -0.487 0.000 1.117 571 W HN -0.013 nan 8.180 nan 0.000 0.568 572 F N 0.594 120.580 119.950 0.060 0.000 2.664 572 F HA 0.145 4.674 4.527 0.004 0.000 0.303 572 F C 1.162 176.967 175.800 0.010 0.000 1.092 572 F CA -0.075 57.896 58.000 -0.049 0.000 1.305 572 F CB -0.354 38.403 39.000 -0.405 0.000 1.054 572 F HN -0.265 nan 8.300 nan 0.000 0.565 573 K N 0.000 120.490 120.400 0.150 0.000 2.780 573 K HA 0.000 4.323 4.320 0.004 0.000 0.191 573 K CA 0.000 56.357 56.287 0.117 0.000 0.838 573 K CB 0.000 32.559 32.500 0.098 0.000 1.064 573 K HN 0.000 nan 8.250 nan 0.000 0.543