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 2ajf_1_E DATA FIRST_RESID 323 DATA SEQUENCE cPFGEVFNAT KFPSVYAWER KKISNcVADY SVLYNSTFFS TFKcYGVSAT DATA SEQUENCE KLNXXXXXXV YADSFVVKGD DVRQIAPGQT GVIADYNYKL PDDFMGcVLA DATA SEQUENCE WNTRNIDATS TGNYNYKYRY LRHGKLRPFE RDISNVPFSP DGKPcTPPAL DATA SEQUENCE NcYWPLNDYG FYTTTGIGYQ PYRVVVLSFE 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 323 c HA 0.000 nan 4.570 nan 0.000 0.325 323 c C 0.000 173.892 174.090 -0.330 0.000 1.270 323 c CA 0.000 56.119 56.329 -0.349 0.000 1.963 323 c CB 0.000 42.387 42.510 -0.205 0.000 2.134 324 P HA 0.242 nan 4.420 nan 0.000 0.249 324 P C 0.634 177.915 177.300 -0.031 0.000 1.593 324 P CA 0.361 63.364 63.100 -0.163 0.000 0.896 324 P CB -0.823 30.798 31.700 -0.132 0.000 1.581 325 F N 0.466 120.508 119.950 0.153 0.000 2.186 325 F HA -0.036 4.491 4.527 0.000 0.000 0.299 325 F C 2.681 178.655 175.800 0.290 0.000 1.090 325 F CA 0.812 59.007 58.000 0.325 0.000 1.307 325 F CB -0.856 38.391 39.000 0.413 0.000 1.019 325 F HN 0.086 nan 8.300 nan 0.000 0.489 326 G N -0.154 108.817 108.800 0.284 0.000 2.475 326 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 326 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 326 G C 1.427 176.428 174.900 0.169 0.000 1.125 326 G CA 0.825 46.010 45.100 0.141 0.000 0.755 326 G HN 0.351 nan 8.290 nan 0.000 0.565 327 E N -0.402 119.900 120.200 0.169 0.000 2.208 327 E HA -0.021 4.329 4.350 0.000 0.000 0.193 327 E C 2.552 179.273 176.600 0.203 0.000 0.988 327 E CA 0.604 57.091 56.400 0.144 0.000 0.828 327 E CB 0.119 29.869 29.700 0.085 0.000 0.763 327 E HN 0.415 nan 8.360 nan 0.000 0.478 328 V N 0.909 121.016 119.914 0.322 0.000 2.339 328 V HA -0.093 4.027 4.120 0.000 0.000 0.234 328 V C 1.052 177.469 176.094 0.539 0.000 1.053 328 V CA 1.009 63.512 62.300 0.338 0.000 1.042 328 V CB -0.323 31.686 31.823 0.310 0.000 0.678 328 V HN 0.243 nan 8.190 nan 0.000 0.475 329 F N 0.744 120.896 119.950 0.337 0.000 2.578 329 F HA 0.632 5.159 4.527 0.000 0.000 0.314 329 F C 0.243 176.209 175.800 0.278 0.000 1.225 329 F CA -1.915 56.385 58.000 0.500 0.000 1.215 329 F CB -1.075 38.231 39.000 0.509 0.000 1.448 329 F HN 0.087 nan 8.300 nan 0.000 0.548 330 N N 0.437 119.371 118.700 0.390 0.000 1.899 330 N HA 0.193 4.933 4.740 0.000 0.000 0.223 330 N C -0.076 175.598 175.510 0.273 0.000 1.411 330 N CA 0.245 53.390 53.050 0.158 0.000 0.737 330 N CB 1.094 39.590 38.487 0.016 0.000 1.100 330 N HN 0.417 nan 8.380 nan 0.000 0.527 331 A N 0.368 123.441 122.820 0.422 0.000 2.477 331 A HA 0.314 4.634 4.320 0.000 0.000 0.246 331 A C 1.410 179.222 177.584 0.380 0.000 1.078 331 A CA 0.423 52.670 52.037 0.350 0.000 0.770 331 A CB 0.268 19.447 19.000 0.299 0.000 1.011 331 A HN 0.164 nan 8.150 nan 0.000 0.494 332 T N 1.634 116.337 114.554 0.249 0.000 2.746 332 T HA -0.063 4.287 4.350 0.000 0.000 0.267 332 T C 0.714 175.569 174.700 0.258 0.000 1.039 332 T CA 1.591 63.820 62.100 0.215 0.000 1.142 332 T CB -0.163 68.788 68.868 0.139 0.000 0.866 332 T HN 0.639 nan 8.240 nan 0.000 0.444 333 K N 0.759 121.313 120.400 0.256 0.000 2.307 333 K HA 0.446 4.766 4.320 0.000 0.000 0.263 333 K C -1.476 175.316 176.600 0.320 0.000 0.973 333 K CA -0.445 55.989 56.287 0.246 0.000 0.846 333 K CB 1.289 33.868 32.500 0.131 0.000 1.100 333 K HN 0.041 nan 8.250 nan 0.000 0.438 334 F N 3.975 124.038 119.950 0.189 0.000 2.480 334 F HA 0.381 4.908 4.527 0.000 0.000 0.329 334 F C -1.741 174.239 175.800 0.300 0.000 1.091 334 F CA -2.103 56.036 58.000 0.233 0.000 0.972 334 F CB 1.248 40.373 39.000 0.208 0.000 1.150 334 F HN 0.425 nan 8.300 nan 0.000 0.467 335 P HA 0.230 nan 4.420 nan 0.000 0.277 335 P C -0.711 176.874 177.300 0.475 0.000 1.271 335 P CA -0.428 62.834 63.100 0.271 0.000 0.795 335 P CB 0.807 32.598 31.700 0.153 0.000 1.101 336 S N -0.746 115.158 115.700 0.339 0.000 2.593 336 S HA 0.083 4.553 4.470 0.000 0.000 0.269 336 S C 1.837 176.664 174.600 0.379 0.000 1.334 336 S CA -0.722 57.762 58.200 0.474 0.000 1.015 336 S CB 0.302 63.743 63.200 0.401 0.000 0.912 336 S HN 0.263 nan 8.310 nan 0.000 0.541 337 V N 1.615 121.792 119.914 0.440 0.000 2.261 337 V HA -0.237 3.883 4.120 0.000 0.000 0.246 337 V C 1.951 178.202 176.094 0.262 0.000 1.047 337 V CA 2.181 64.588 62.300 0.179 0.000 1.015 337 V CB -1.550 30.310 31.823 0.062 0.000 0.642 337 V HN 1.011 nan 8.190 nan 0.000 0.446 338 Y N 2.135 122.605 120.300 0.283 0.000 2.207 338 Y HA 0.089 4.639 4.550 0.000 0.000 0.287 338 Y C 1.800 177.834 175.900 0.223 0.000 1.156 338 Y CA 1.089 59.352 58.100 0.272 0.000 1.182 338 Y CB -0.671 37.906 38.460 0.194 0.000 0.979 338 Y HN 0.128 nan 8.280 nan 0.000 0.521 339 A N 2.370 124.663 122.820 -0.877 0.000 3.181 339 A HA 0.214 4.534 4.320 0.000 0.000 0.293 339 A C 0.096 177.525 177.584 -0.259 0.000 1.346 339 A CA -0.723 50.908 52.037 -0.676 0.000 1.018 339 A CB -1.480 16.988 19.000 -0.888 0.000 1.093 339 A HN 0.548 nan 8.150 nan 0.000 0.629 340 W N 0.227 121.493 121.300 -0.057 0.000 2.123 340 W HA 0.399 5.059 4.660 0.000 0.000 0.351 340 W C -0.671 175.883 176.519 0.058 0.000 1.292 340 W CA -0.248 57.144 57.345 0.079 0.000 1.263 340 W CB 0.297 29.863 29.460 0.178 0.000 1.165 340 W HN 0.230 nan 8.180 nan 0.000 0.590 341 E N 1.646 122.046 120.200 0.333 0.000 2.202 341 E HA 0.399 4.749 4.350 0.000 0.000 0.272 341 E C -0.818 175.956 176.600 0.291 0.000 0.951 341 E CA -1.171 55.321 56.400 0.153 0.000 0.813 341 E CB 2.353 32.075 29.700 0.035 0.000 1.151 341 E HN 0.401 nan 8.360 nan 0.000 0.398 342 R N 1.745 122.357 120.500 0.185 0.000 2.439 342 R HA 0.291 4.631 4.340 0.000 0.000 0.310 342 R C -0.898 175.485 176.300 0.139 0.000 0.955 342 R CA -0.766 55.471 56.100 0.228 0.000 0.853 342 R CB 0.941 31.392 30.300 0.252 0.000 1.171 342 R HN 0.130 nan 8.270 nan 0.000 0.449 343 K N 3.795 124.272 120.400 0.128 0.000 2.235 343 K HA 0.216 4.536 4.320 0.000 0.000 0.266 343 K C -1.054 175.599 176.600 0.088 0.000 0.980 343 K CA -0.722 55.615 56.287 0.084 0.000 0.849 343 K CB 0.992 33.520 32.500 0.047 0.000 1.098 343 K HN 0.469 nan 8.250 nan 0.000 0.445 344 K N 5.085 125.520 120.400 0.060 0.000 2.310 344 K HA 0.306 4.626 4.320 0.000 0.000 0.290 344 K C -0.615 175.927 176.600 -0.096 0.000 1.077 344 K CA -0.178 56.096 56.287 -0.022 0.000 0.922 344 K CB 0.272 32.794 32.500 0.037 0.000 1.057 344 K HN 0.446 nan 8.250 nan 0.000 0.479 345 I N 3.013 123.473 120.570 -0.182 0.000 2.382 345 I HA 0.140 4.310 4.170 0.000 0.000 0.286 345 I C -0.538 175.484 176.117 -0.158 0.000 1.002 345 I CA -0.476 60.738 61.300 -0.143 0.000 1.135 345 I CB 1.817 39.753 38.000 -0.108 0.000 1.288 345 I HN 0.774 nan 8.210 nan 0.000 0.448 346 S N 4.058 119.691 115.700 -0.111 0.000 2.548 346 S HA 0.594 5.064 4.470 0.000 0.000 0.286 346 S C 0.127 174.693 174.600 -0.057 0.000 1.098 346 S CA -0.710 57.441 58.200 -0.081 0.000 0.930 346 S CB 2.112 65.270 63.200 -0.070 0.000 1.070 346 S HN 0.753 nan 8.310 nan 0.000 0.480 347 N N -1.410 117.268 118.700 -0.037 0.000 1.771 347 N HA -0.230 4.510 4.740 0.000 0.000 0.215 347 N C 0.728 176.213 175.510 -0.041 0.000 0.901 347 N CA 1.705 54.737 53.050 -0.030 0.000 4.070 347 N CB -2.287 36.183 38.487 -0.029 0.000 0.698 347 N HN 1.266 nan 8.380 nan 0.000 0.274 348 c N 4.620 123.182 118.600 -0.065 0.000 2.155 348 c HA 0.175 4.745 4.570 0.000 0.000 0.392 348 c C 1.102 175.141 174.090 -0.085 0.000 1.524 348 c CA -0.427 55.848 56.329 -0.091 0.000 1.479 348 c CB -0.844 41.580 42.510 -0.144 0.000 2.559 348 c HN 0.223 nan 8.230 nan 0.000 0.581 349 V N 7.710 127.575 119.914 -0.082 0.000 2.408 349 V HA 0.584 4.704 4.120 0.000 0.000 0.267 349 V C 0.973 177.007 176.094 -0.100 0.000 1.047 349 V CA 0.631 62.886 62.300 -0.075 0.000 0.937 349 V CB 0.287 32.076 31.823 -0.057 0.000 0.999 349 V HN 1.243 nan 8.190 nan 0.000 0.472 350 A N 3.731 126.481 122.820 -0.118 0.000 2.350 350 A HA 0.796 5.116 4.320 0.000 0.000 0.318 350 A C 0.449 177.833 177.584 -0.332 0.000 1.132 350 A CA -0.256 51.703 52.037 -0.129 0.000 0.811 350 A CB 1.382 20.412 19.000 0.051 0.000 1.313 350 A HN 0.798 nan 8.150 nan 0.000 0.454 351 D N -2.078 118.135 120.400 -0.311 0.000 2.502 351 D HA 0.030 4.670 4.640 0.000 0.000 0.232 351 D C 0.292 176.442 176.300 -0.249 0.000 1.137 351 D CA 0.711 54.523 54.000 -0.313 0.000 0.827 351 D CB -0.354 40.403 40.800 -0.071 0.000 1.141 351 D HN 0.687 nan 8.370 nan 0.000 0.517 352 Y N 0.423 120.831 120.300 0.180 0.000 3.694 352 Y HA -0.361 4.189 4.550 0.000 0.000 0.400 352 Y C 1.999 177.956 175.900 0.094 0.000 1.200 352 Y CA 1.034 59.185 58.100 0.086 0.000 2.245 352 Y CB -2.085 36.394 38.460 0.031 0.000 0.883 352 Y HN 0.002 nan 8.280 nan 0.000 0.478 353 S N 0.590 116.457 115.700 0.278 0.000 2.462 353 S HA -0.169 4.301 4.470 0.000 0.000 0.243 353 S C 1.823 176.484 174.600 0.103 0.000 1.003 353 S CA 1.244 59.575 58.200 0.218 0.000 0.970 353 S CB -0.426 62.854 63.200 0.134 0.000 0.762 353 S HN 0.454 nan 8.310 nan 0.000 0.510 354 V N 1.183 121.139 119.914 0.070 0.000 2.688 354 V HA -0.168 3.952 4.120 0.000 0.000 0.256 354 V C 1.638 177.684 176.094 -0.080 0.000 1.084 354 V CA 1.634 63.932 62.300 -0.002 0.000 1.103 354 V CB -0.979 30.874 31.823 0.049 0.000 0.688 354 V HN 0.621 nan 8.190 nan 0.000 0.480 355 L N -5.509 115.667 121.223 -0.078 0.000 2.953 355 L HA 0.362 4.702 4.340 0.000 0.000 0.258 355 L C 2.015 178.745 176.870 -0.232 0.000 1.100 355 L CA 0.396 55.130 54.840 -0.176 0.000 0.971 355 L CB -0.903 40.942 42.059 -0.355 0.000 1.474 355 L HN 0.018 nan 8.230 nan 0.000 0.540 356 Y N 2.194 122.367 120.300 -0.213 0.000 2.069 356 Y HA -0.120 4.430 4.550 0.000 0.000 0.278 356 Y C 0.637 176.441 175.900 -0.161 0.000 1.175 356 Y CA 1.385 59.371 58.100 -0.190 0.000 1.134 356 Y CB 0.256 38.718 38.460 0.004 0.000 0.965 356 Y HN 0.287 nan 8.280 nan 0.000 0.498 357 N N 0.909 119.674 118.700 0.109 0.000 2.918 357 N HA 0.102 4.842 4.740 0.000 0.000 0.247 357 N C -1.315 174.212 175.510 0.027 0.000 1.117 357 N CA 0.176 53.253 53.050 0.045 0.000 1.005 357 N CB 1.341 39.839 38.487 0.019 0.000 1.297 357 N HN -0.048 nan 8.380 nan 0.000 0.513 358 S N 0.048 115.776 115.700 0.046 0.000 2.605 358 S HA 0.165 4.635 4.470 0.000 0.000 0.279 358 S C -0.398 174.289 174.600 0.145 0.000 1.166 358 S CA -0.568 57.685 58.200 0.088 0.000 0.975 358 S CB 0.717 63.984 63.200 0.113 0.000 1.111 358 S HN 0.284 nan 8.310 nan 0.000 0.465 359 T N 4.825 119.444 114.554 0.108 0.000 3.419 359 T HA 0.197 4.547 4.350 0.000 0.000 0.228 359 T C 0.446 175.195 174.700 0.082 0.000 0.939 359 T CA -0.069 62.093 62.100 0.103 0.000 0.992 359 T CB -0.699 68.208 68.868 0.064 0.000 1.186 359 T HN 0.576 nan 8.240 nan 0.000 0.612 360 F N 0.477 120.358 119.950 -0.114 0.000 2.678 360 F HA 0.467 4.994 4.527 0.000 0.000 0.291 360 F C -0.017 175.522 175.800 -0.436 0.000 1.123 360 F CA -0.900 56.889 58.000 -0.351 0.000 1.395 360 F CB 0.373 39.009 39.000 -0.608 0.000 1.121 360 F HN 0.149 nan 8.300 nan 0.000 0.592 361 F N -0.140 119.838 119.950 0.047 0.000 2.440 361 F HA 0.290 4.817 4.527 0.000 0.000 0.328 361 F C 1.510 177.367 175.800 0.095 0.000 1.070 361 F CA -0.002 58.044 58.000 0.077 0.000 1.011 361 F CB 1.467 40.514 39.000 0.078 0.000 1.226 361 F HN -0.147 nan 8.300 nan 0.000 0.491 362 S N -2.283 113.635 115.700 0.363 0.000 2.549 362 S HA 0.121 4.591 4.470 0.000 0.000 0.225 362 S C 0.779 175.525 174.600 0.243 0.000 1.039 362 S CA 0.296 58.653 58.200 0.262 0.000 0.942 362 S CB 0.254 63.626 63.200 0.286 0.000 0.881 362 S HN 0.622 nan 8.310 nan 0.000 0.503 363 T N 0.736 115.468 114.554 0.297 0.000 3.499 363 T HA 0.355 4.705 4.350 0.000 0.000 0.227 363 T C 0.140 174.995 174.700 0.258 0.000 0.946 363 T CA -0.048 62.184 62.100 0.219 0.000 1.368 363 T CB -0.663 68.307 68.868 0.171 0.000 1.227 363 T HN 0.374 nan 8.240 nan 0.000 0.398 364 F N 2.616 122.605 119.950 0.065 0.000 2.773 364 F HA -0.232 4.295 4.527 0.000 0.000 0.251 364 F C -0.473 175.300 175.800 -0.045 0.000 1.020 364 F CA 0.190 58.170 58.000 -0.034 0.000 0.924 364 F CB -0.805 38.151 39.000 -0.074 0.000 0.919 364 F HN 0.049 nan 8.300 nan 0.000 0.846 365 K N 3.177 123.460 120.400 -0.196 0.000 2.358 365 K HA 0.487 4.807 4.320 0.000 0.000 0.260 365 K C -0.478 175.863 176.600 -0.432 0.000 0.956 365 K CA -0.684 55.394 56.287 -0.349 0.000 0.834 365 K CB 1.483 33.833 32.500 -0.251 0.000 1.102 365 K HN 0.188 nan 8.250 nan 0.000 0.431 366 c N 1.859 120.140 118.600 -0.532 0.000 2.382 366 c HA 0.389 4.959 4.570 0.000 0.000 0.363 366 c C -0.011 173.809 174.090 -0.450 0.000 1.213 366 c CA -0.503 55.614 56.329 -0.354 0.000 2.363 366 c CB -0.386 41.939 42.510 -0.307 0.000 2.397 366 c HN 0.779 nan 8.230 nan 0.000 0.573 367 Y N 0.712 120.988 120.300 -0.041 0.000 2.516 367 Y HA 0.476 5.026 4.550 0.000 0.000 0.341 367 Y C 1.020 176.934 175.900 0.023 0.000 0.912 367 Y CA 0.289 58.379 58.100 -0.016 0.000 1.167 367 Y CB 0.439 38.892 38.460 -0.011 0.000 1.195 367 Y HN 0.933 nan 8.280 nan 0.000 0.610 368 G N -1.097 107.764 108.800 0.102 0.000 4.286 368 G HA2 0.355 4.315 3.960 0.000 0.000 0.204 368 G HA3 0.355 4.315 3.960 0.000 0.000 0.204 368 G C -0.319 174.593 174.900 0.020 0.000 1.218 368 G CA 0.450 45.611 45.100 0.102 0.000 1.010 368 G HN 0.168 nan 8.290 nan 0.000 0.384 369 V N -1.719 118.186 119.914 -0.014 0.000 3.153 369 V HA 0.836 4.957 4.120 0.000 0.000 0.306 369 V C -0.669 175.368 176.094 -0.095 0.000 1.550 369 V CA -0.031 62.229 62.300 -0.066 0.000 1.027 369 V CB 1.235 32.997 31.823 -0.102 0.000 1.071 369 V HN 1.336 nan 8.190 nan 0.000 0.475 370 S N -1.414 114.242 115.700 -0.074 0.000 2.753 370 S HA 0.805 5.275 4.470 0.000 0.000 0.147 370 S C -0.522 174.134 174.600 0.093 0.000 0.980 370 S CA 0.216 58.398 58.200 -0.030 0.000 1.044 370 S CB 0.143 63.329 63.200 -0.024 0.000 1.715 370 S HN 2.173 nan 8.310 nan 0.000 0.515 371 A N 1.238 124.080 122.820 0.036 0.000 2.858 371 A HA 1.006 5.327 4.320 0.000 0.000 0.232 371 A C -0.217 177.454 177.584 0.145 0.000 1.258 371 A CA -0.953 51.142 52.037 0.097 0.000 0.909 371 A CB 1.027 20.048 19.000 0.036 0.000 1.491 371 A HN 0.572 nan 8.150 nan 0.000 0.472 372 T N 1.569 116.235 114.554 0.187 0.000 3.066 372 T HA 0.441 4.791 4.350 0.000 0.000 0.318 372 T C -1.275 173.570 174.700 0.242 0.000 0.979 372 T CA -0.559 61.741 62.100 0.334 0.000 1.025 372 T CB 0.537 69.657 68.868 0.420 0.000 1.002 372 T HN 0.619 nan 8.240 nan 0.000 0.453 373 K N 3.057 123.621 120.400 0.272 0.000 2.521 373 K HA 0.540 4.860 4.320 0.000 0.000 0.248 373 K C -0.645 176.048 176.600 0.154 0.000 0.978 373 K CA -1.015 55.367 56.287 0.158 0.000 0.947 373 K CB 0.980 33.533 32.500 0.088 0.000 1.165 373 K HN 0.195 nan 8.250 nan 0.000 0.445 374 L N 3.025 124.295 121.223 0.078 0.000 2.706 374 L HA -0.047 4.293 4.340 0.000 0.000 0.282 374 L C 0.420 177.296 176.870 0.010 0.000 1.219 374 L CA 1.102 55.943 54.840 0.001 0.000 0.935 374 L CB -0.547 41.506 42.059 -0.009 0.000 1.204 374 L HN 0.845 nan 8.230 nan 0.000 0.491 383 Y N 2.099 122.390 120.300 -0.015 0.000 2.393 383 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 383 Y C 0.388 176.238 175.900 -0.084 0.000 0.988 383 Y CA -0.584 57.486 58.100 -0.051 0.000 1.078 383 Y CB 2.356 40.755 38.460 -0.102 0.000 1.203 383 Y HN 0.842 nan 8.280 nan 0.000 0.453 384 A N 3.152 126.029 122.820 0.095 0.000 2.311 384 A HA 0.539 4.859 4.320 0.000 0.000 0.306 384 A C -1.341 176.257 177.584 0.023 0.000 1.189 384 A CA -0.796 51.242 52.037 0.003 0.000 0.791 384 A CB 0.369 19.362 19.000 -0.012 0.000 1.172 384 A HN 0.679 nan 8.150 nan 0.000 0.481 385 D N 1.872 122.256 120.400 -0.027 0.000 2.256 385 D HA 0.508 5.148 4.640 0.000 0.000 0.240 385 D C -0.468 175.753 176.300 -0.131 0.000 1.062 385 D CA 0.241 54.252 54.000 0.018 0.000 0.832 385 D CB 1.890 42.671 40.800 -0.032 0.000 1.135 385 D HN 0.312 nan 8.370 nan 0.000 0.484 386 S N 1.533 117.204 115.700 -0.048 0.000 2.503 386 S HA 0.826 5.296 4.470 0.000 0.000 0.301 386 S C -0.574 174.053 174.600 0.046 0.000 1.087 386 S CA -0.717 57.375 58.200 -0.180 0.000 1.042 386 S CB 0.948 63.848 63.200 -0.500 0.000 1.043 386 S HN 0.452 nan 8.310 nan 0.000 0.489 387 F N -0.805 119.303 119.950 0.262 0.000 2.878 387 F HA 0.655 5.182 4.527 0.000 0.000 0.322 387 F C -1.993 173.982 175.800 0.293 0.000 1.154 387 F CA -1.262 56.926 58.000 0.313 0.000 0.896 387 F CB 0.372 39.480 39.000 0.178 0.000 1.313 387 F HN 0.277 nan 8.300 nan 0.000 0.451 388 V N 2.366 122.609 119.914 0.549 0.000 2.495 388 V HA 0.834 4.954 4.120 0.000 0.000 0.298 388 V C -0.629 175.592 176.094 0.211 0.000 1.031 388 V CA -0.235 62.123 62.300 0.096 0.000 0.871 388 V CB 1.644 33.197 31.823 -0.451 0.000 0.988 388 V HN 1.184 nan 8.190 nan 0.000 0.432 389 V N 2.212 122.154 119.914 0.046 0.000 3.130 389 V HA 0.645 4.765 4.120 0.000 0.000 0.310 389 V C -0.268 175.695 176.094 -0.220 0.000 1.158 389 V CA -1.224 61.058 62.300 -0.030 0.000 1.029 389 V CB 1.946 33.865 31.823 0.159 0.000 1.057 389 V HN 0.782 nan 8.190 nan 0.000 0.436 390 K N 0.964 121.133 120.400 -0.385 0.000 2.485 390 K HA 0.162 4.482 4.320 0.000 0.000 0.277 390 K C 1.485 177.975 176.600 -0.182 0.000 0.990 390 K CA 0.953 57.128 56.287 -0.185 0.000 0.994 390 K CB 0.800 33.158 32.500 -0.238 0.000 0.906 390 K HN 1.128 nan 8.250 nan 0.000 0.488 391 G N 3.667 112.375 108.800 -0.153 0.000 2.681 391 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 391 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 391 G C 0.753 175.426 174.900 -0.378 0.000 1.210 391 G CA 1.291 46.124 45.100 -0.445 0.000 0.783 391 G HN 0.815 nan 8.290 nan 0.000 0.609 392 D N 0.729 120.951 120.400 -0.297 0.000 2.403 392 D HA 0.021 4.661 4.640 0.000 0.000 0.227 392 D C 1.380 177.567 176.300 -0.189 0.000 0.995 392 D CA 0.684 54.536 54.000 -0.246 0.000 0.928 392 D CB -0.029 40.600 40.800 -0.284 0.000 0.887 392 D HN 0.258 nan 8.370 nan 0.000 0.529 393 D N -1.114 119.179 120.400 -0.178 0.000 2.367 393 D HA 0.011 4.651 4.640 0.000 0.000 0.207 393 D C 2.133 178.395 176.300 -0.064 0.000 1.034 393 D CA 0.029 53.969 54.000 -0.100 0.000 0.861 393 D CB 0.362 41.134 40.800 -0.047 0.000 0.943 393 D HN 0.040 nan 8.370 nan 0.000 0.515 394 V N 1.243 121.087 119.914 -0.117 0.000 2.287 394 V HA -0.296 3.824 4.120 0.000 0.000 0.248 394 V C 2.221 178.304 176.094 -0.020 0.000 1.053 394 V CA 1.551 63.811 62.300 -0.068 0.000 1.027 394 V CB -0.472 31.256 31.823 -0.160 0.000 0.646 394 V HN 0.118 nan 8.190 nan 0.000 0.447 395 R N 0.324 120.796 120.500 -0.047 0.000 2.228 395 R HA -0.273 4.067 4.340 0.000 0.000 0.264 395 R C 2.156 178.458 176.300 0.003 0.000 1.179 395 R CA 2.002 58.091 56.100 -0.018 0.000 0.998 395 R CB -0.469 29.807 30.300 -0.039 0.000 0.885 395 R HN 0.656 nan 8.270 nan 0.000 0.466 396 Q N 0.008 119.808 119.800 0.000 0.000 2.451 396 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 396 Q C -0.163 175.855 176.000 0.030 0.000 0.947 396 Q CA 0.384 56.187 55.803 0.000 0.000 0.937 396 Q CB 0.368 29.100 28.738 -0.010 0.000 1.025 396 Q HN 0.296 nan 8.270 nan 0.000 0.511 397 I N 1.338 121.952 120.570 0.073 0.000 2.257 397 I HA 0.271 4.441 4.170 0.000 0.000 0.290 397 I C -0.247 175.864 176.117 -0.011 0.000 1.137 397 I CA -0.116 61.252 61.300 0.113 0.000 1.255 397 I CB 0.639 38.780 38.000 0.236 0.000 1.485 397 I HN -0.060 nan 8.210 nan 0.000 0.534 398 A N 6.078 128.816 122.820 -0.137 0.000 2.599 398 A HA 0.760 5.080 4.320 0.000 0.000 0.294 398 A C -2.958 174.438 177.584 -0.314 0.000 1.055 398 A CA -1.229 50.573 52.037 -0.392 0.000 0.683 398 A CB 1.018 19.935 19.000 -0.139 0.000 1.278 398 A HN 0.144 nan 8.150 nan 0.000 0.412 399 P HA 0.348 nan 4.420 nan 0.000 0.266 399 P C 1.150 178.368 177.300 -0.137 0.000 1.193 399 P CA 2.013 64.975 63.100 -0.230 0.000 0.770 399 P CB 0.515 32.095 31.700 -0.199 0.000 0.836 400 G N 1.379 110.108 108.800 -0.117 0.000 2.536 400 G HA2 -0.214 3.746 3.960 0.000 0.000 0.277 400 G HA3 -0.214 3.746 3.960 0.000 0.000 0.277 400 G C -0.977 173.871 174.900 -0.086 0.000 1.155 400 G CA 0.270 45.319 45.100 -0.086 0.000 0.960 400 G HN 0.699 nan 8.290 nan 0.000 0.544 401 Q N -1.134 118.626 119.800 -0.067 0.000 3.224 401 Q HA -0.116 4.224 4.340 0.000 0.000 0.027 401 Q C 1.228 177.186 176.000 -0.071 0.000 1.704 401 Q CA 1.489 57.254 55.803 -0.063 0.000 0.244 401 Q CB -1.715 26.984 28.738 -0.064 0.000 0.584 401 Q HN 1.351 nan 8.270 nan 0.000 0.322 402 T N 0.678 115.194 114.554 -0.063 0.000 2.456 402 T HA 0.221 4.571 4.350 0.000 0.000 0.235 402 T C 0.922 175.564 174.700 -0.097 0.000 1.299 402 T CA 1.170 63.229 62.100 -0.068 0.000 1.429 402 T CB -0.225 68.611 68.868 -0.053 0.000 0.916 402 T HN 0.761 nan 8.240 nan 0.000 0.387 403 G N -1.116 107.622 108.800 -0.103 0.000 3.085 403 G HA2 0.473 4.433 3.960 0.000 0.000 0.264 403 G HA3 0.473 4.433 3.960 0.000 0.000 0.264 403 G C 0.579 175.381 174.900 -0.163 0.000 1.206 403 G CA 0.039 45.046 45.100 -0.156 0.000 0.809 403 G HN 0.311 nan 8.290 nan 0.000 0.592 404 V N 0.625 120.439 119.914 -0.167 0.000 2.456 404 V HA -0.369 3.751 4.120 0.000 0.000 0.173 404 V C 2.584 178.698 176.094 0.033 0.000 1.012 404 V CA 2.706 65.004 62.300 -0.004 0.000 1.403 404 V CB -1.271 30.636 31.823 0.140 0.000 1.101 404 V HN 0.608 nan 8.190 nan 0.000 0.477 405 I N 0.271 120.844 120.570 0.005 0.000 2.286 405 I HA -0.116 4.054 4.170 0.000 0.000 0.245 405 I C 2.594 178.717 176.117 0.011 0.000 1.104 405 I CA 2.166 63.486 61.300 0.033 0.000 1.397 405 I CB -1.677 36.324 38.000 0.001 0.000 1.072 405 I HN 0.518 nan 8.210 nan 0.000 0.417 406 A N -0.010 122.782 122.820 -0.046 0.000 2.016 406 A HA -0.141 4.179 4.320 0.000 0.000 0.217 406 A C 1.944 179.450 177.584 -0.130 0.000 1.162 406 A CA 1.399 53.393 52.037 -0.072 0.000 0.662 406 A CB -0.373 18.577 19.000 -0.083 0.000 0.812 406 A HN 0.306 nan 8.150 nan 0.000 0.450 407 D N -2.024 118.231 120.400 -0.242 0.000 2.213 407 D HA 0.034 4.674 4.640 0.000 0.000 0.205 407 D C 0.886 176.963 176.300 -0.371 0.000 0.961 407 D CA 1.146 54.876 54.000 -0.449 0.000 0.853 407 D CB -0.039 40.261 40.800 -0.833 0.000 0.967 407 D HN 0.689 nan 8.370 nan 0.000 0.496 408 Y N -0.974 119.362 120.300 0.059 0.000 2.499 408 Y HA 0.314 4.864 4.550 0.000 0.000 0.253 408 Y C 1.700 177.692 175.900 0.154 0.000 1.105 408 Y CA -0.407 57.743 58.100 0.084 0.000 1.240 408 Y CB 0.682 39.177 38.460 0.057 0.000 1.289 408 Y HN -0.118 nan 8.280 nan 0.000 0.534 409 N N -0.874 117.997 118.700 0.285 0.000 2.594 409 N HA 0.009 4.749 4.740 0.000 0.000 0.237 409 N C -0.911 174.789 175.510 0.317 0.000 1.057 409 N CA 0.478 53.724 53.050 0.327 0.000 0.883 409 N CB 0.814 39.477 38.487 0.293 0.000 1.538 409 N HN 0.046 nan 8.380 nan 0.000 0.451 410 Y N 1.927 122.199 120.300 -0.047 0.000 2.359 410 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 410 Y C -1.150 174.666 175.900 -0.139 0.000 1.098 410 Y CA -0.896 57.068 58.100 -0.226 0.000 1.272 410 Y CB 0.645 38.750 38.460 -0.592 0.000 1.112 410 Y HN -0.245 nan 8.280 nan 0.000 0.481 411 K N 4.291 124.440 120.400 -0.420 0.000 2.183 411 K HA 0.594 4.914 4.320 0.000 0.000 0.274 411 K C -1.972 174.327 176.600 -0.501 0.000 1.009 411 K CA -0.441 55.642 56.287 -0.341 0.000 0.888 411 K CB 0.930 33.311 32.500 -0.198 0.000 1.078 411 K HN 0.616 nan 8.250 nan 0.000 0.459 412 L N 7.099 128.094 121.223 -0.380 0.000 2.307 412 L HA 0.559 4.899 4.340 0.000 0.000 0.284 412 L C -2.249 174.411 176.870 -0.351 0.000 1.023 412 L CA -2.018 52.595 54.840 -0.379 0.000 0.810 412 L CB 1.435 43.363 42.059 -0.217 0.000 1.231 412 L HN 0.686 nan 8.230 nan 0.000 0.423 413 P HA 0.086 nan 4.420 nan 0.000 0.271 413 P C -0.352 176.845 177.300 -0.171 0.000 1.218 413 P CA -0.173 62.788 63.100 -0.232 0.000 0.780 413 P CB 0.849 32.498 31.700 -0.086 0.000 0.901 414 D N 0.596 120.908 120.400 -0.148 0.000 2.133 414 D HA -0.161 4.479 4.640 0.000 0.000 0.195 414 D C 1.006 177.159 176.300 -0.244 0.000 0.997 414 D CA 1.725 55.621 54.000 -0.172 0.000 0.840 414 D CB -0.185 40.530 40.800 -0.142 0.000 0.947 414 D HN 0.509 nan 8.370 nan 0.000 0.452 415 D N -1.671 118.473 120.400 -0.427 0.000 2.772 415 D HA 0.096 4.737 4.640 0.000 0.000 0.255 415 D C -0.380 175.645 176.300 -0.459 0.000 1.206 415 D CA -0.520 53.072 54.000 -0.679 0.000 1.126 415 D CB 0.034 39.959 40.800 -1.458 0.000 1.012 415 D HN -0.052 nan 8.370 nan 0.000 0.322 416 F N 0.492 120.427 119.950 -0.025 0.000 1.968 416 F HA -0.100 4.428 4.527 0.000 0.000 0.472 416 F C 0.553 176.362 175.800 0.016 0.000 0.795 416 F CA 0.394 58.398 58.000 0.007 0.000 1.015 416 F CB -0.761 38.230 39.000 -0.015 0.000 0.793 416 F HN 0.097 nan 8.300 nan 0.000 0.512 417 M N 1.342 121.076 119.600 0.224 0.000 2.949 417 M HA 0.584 5.064 4.480 0.000 0.000 0.270 417 M C 0.420 176.873 176.300 0.255 0.000 1.221 417 M CA -0.051 55.364 55.300 0.192 0.000 0.818 417 M CB 1.720 34.392 32.600 0.121 0.000 1.635 417 M HN 0.626 nan 8.290 nan 0.000 0.492 418 G N 0.108 109.005 108.800 0.162 0.000 3.009 418 G HA2 0.574 4.535 3.960 0.000 0.000 0.193 418 G HA3 0.574 4.535 3.960 0.000 0.000 0.193 418 G C -1.137 173.845 174.900 0.136 0.000 1.636 418 G CA 0.043 45.191 45.100 0.081 0.000 0.832 418 G HN 0.703 nan 8.290 nan 0.000 0.795 419 c N -0.636 117.944 118.600 -0.034 0.000 3.086 419 c HA 0.774 5.345 4.570 0.000 0.000 0.311 419 c C -0.820 173.286 174.090 0.027 0.000 1.260 419 c CA -0.534 55.811 56.329 0.025 0.000 1.426 419 c CB 1.366 43.855 42.510 -0.036 0.000 1.826 419 c HN 0.432 nan 8.230 nan 0.000 0.474 420 V N 2.845 122.809 119.914 0.083 0.000 2.577 420 V HA 0.671 4.791 4.120 0.000 0.000 0.303 420 V C -1.013 175.155 176.094 0.123 0.000 1.042 420 V CA -0.289 62.075 62.300 0.106 0.000 0.872 420 V CB 1.544 33.490 31.823 0.204 0.000 0.998 420 V HN 0.650 nan 8.190 nan 0.000 0.423 421 L N 3.928 125.234 121.223 0.140 0.000 2.381 421 L HA 1.004 5.345 4.340 0.000 0.000 0.268 421 L C -0.023 177.071 176.870 0.373 0.000 0.997 421 L CA -0.264 54.730 54.840 0.256 0.000 0.818 421 L CB 2.165 44.331 42.059 0.178 0.000 1.310 421 L HN 0.808 nan 8.230 nan 0.000 0.416 422 A N 1.484 124.613 122.820 0.515 0.000 2.572 422 A HA 0.953 5.273 4.320 0.000 0.000 0.295 422 A C -2.238 175.756 177.584 0.683 0.000 1.072 422 A CA -0.522 51.824 52.037 0.515 0.000 0.691 422 A CB 1.796 20.962 19.000 0.276 0.000 1.291 422 A HN 0.684 nan 8.150 nan 0.000 0.404 423 W N 1.480 122.857 121.300 0.129 0.000 3.372 423 W HA 0.463 5.123 4.660 0.000 0.000 0.315 423 W C -1.060 175.158 176.519 -0.501 0.000 1.223 423 W CA -1.494 55.746 57.345 -0.174 0.000 1.202 423 W CB 0.660 29.881 29.460 -0.398 0.000 1.367 423 W HN 0.736 nan 8.180 nan 0.000 0.531 424 N N 1.910 120.203 118.700 -0.678 0.000 2.475 424 N HA 0.105 4.845 4.740 0.000 0.000 0.267 424 N C 0.393 175.437 175.510 -0.776 0.000 1.169 424 N CA 0.738 53.040 53.050 -1.246 0.000 0.947 424 N CB 1.200 39.115 38.487 -0.952 0.000 1.061 424 N HN 0.494 nan 8.380 nan 0.000 0.466 425 T N 0.928 114.987 114.554 -0.826 0.000 3.331 425 T HA 0.182 4.532 4.350 0.000 0.000 0.282 425 T C 1.388 175.809 174.700 -0.465 0.000 1.010 425 T CA -0.587 61.145 62.100 -0.613 0.000 0.928 425 T CB 0.122 68.527 68.868 -0.771 0.000 1.154 425 T HN 0.520 nan 8.240 nan 0.000 0.516 426 R N 1.901 122.154 120.500 -0.412 0.000 2.133 426 R HA -0.182 4.158 4.340 0.000 0.000 0.247 426 R C 1.209 177.403 176.300 -0.177 0.000 1.151 426 R CA 2.065 58.004 56.100 -0.268 0.000 0.971 426 R CB -0.358 29.826 30.300 -0.194 0.000 0.866 426 R HN 0.403 nan 8.270 nan 0.000 0.447 427 N N 0.242 118.842 118.700 -0.165 0.000 2.166 427 N HA -0.139 4.601 4.740 0.000 0.000 0.186 427 N C 1.542 177.009 175.510 -0.073 0.000 1.019 427 N CA 1.364 54.356 53.050 -0.097 0.000 0.856 427 N CB -0.066 38.372 38.487 -0.082 0.000 0.993 427 N HN 0.279 nan 8.380 nan 0.000 0.426 428 I N -0.005 120.504 120.570 -0.102 0.000 2.947 428 I HA 0.032 4.202 4.170 0.000 0.000 0.263 428 I C 0.575 176.665 176.117 -0.046 0.000 1.130 428 I CA 0.785 62.051 61.300 -0.057 0.000 1.448 428 I CB -0.743 37.225 38.000 -0.054 0.000 1.222 428 I HN -0.033 nan 8.210 nan 0.000 0.453 429 D N 1.583 121.905 120.400 -0.130 0.000 2.328 429 D HA 0.274 4.914 4.640 0.000 0.000 0.221 429 D C 0.563 176.845 176.300 -0.029 0.000 1.072 429 D CA 0.274 54.230 54.000 -0.074 0.000 0.850 429 D CB 0.790 41.403 40.800 -0.311 0.000 0.922 429 D HN 0.160 nan 8.370 nan 0.000 0.516 430 A N 0.323 123.119 122.820 -0.040 0.000 2.343 430 A HA 0.582 4.902 4.320 0.000 0.000 0.316 430 A C -0.002 177.593 177.584 0.017 0.000 1.104 430 A CA -0.589 51.466 52.037 0.031 0.000 0.768 430 A CB 1.192 20.205 19.000 0.022 0.000 1.213 430 A HN -0.049 nan 8.150 nan 0.000 0.456 431 T N 1.345 115.903 114.554 0.007 0.000 2.837 431 T HA 0.367 4.717 4.350 0.000 0.000 0.285 431 T C 1.619 176.295 174.700 -0.041 0.000 0.984 431 T CA 0.089 62.178 62.100 -0.017 0.000 1.049 431 T CB 1.481 70.332 68.868 -0.028 0.000 0.947 431 T HN 1.144 nan 8.240 nan 0.000 0.472 432 S N 2.007 117.710 115.700 0.005 0.000 2.413 432 S HA -0.240 4.230 4.470 0.000 0.000 0.237 432 S C 1.893 176.516 174.600 0.038 0.000 1.044 432 S CA 2.049 60.278 58.200 0.049 0.000 1.024 432 S CB -0.943 62.289 63.200 0.052 0.000 0.829 432 S HN 0.725 nan 8.310 nan 0.000 0.475 433 T N 0.744 115.268 114.554 -0.050 0.000 3.054 433 T HA 0.456 4.806 4.350 0.000 0.000 0.259 433 T C 0.621 175.117 174.700 -0.340 0.000 1.092 433 T CA 0.970 63.034 62.100 -0.060 0.000 1.121 433 T CB -0.554 68.306 68.868 -0.012 0.000 0.912 433 T HN 1.219 nan 8.240 nan 0.000 0.489 434 G N 1.565 110.007 108.800 -0.596 0.000 3.101 434 G HA2 0.055 4.015 3.960 0.000 0.000 0.672 434 G HA3 0.055 4.015 3.960 0.000 0.000 0.672 434 G C -1.185 173.685 174.900 -0.048 0.000 1.331 434 G CA -0.831 43.806 45.100 -0.771 0.000 0.925 434 G HN 0.347 nan 8.290 nan 0.000 0.596 435 N N 0.941 119.663 118.700 0.036 0.000 2.569 435 N HA 0.544 5.284 4.740 0.000 0.000 0.254 435 N C -0.241 175.438 175.510 0.282 0.000 1.004 435 N CA -0.949 52.233 53.050 0.221 0.000 0.904 435 N CB 0.614 39.235 38.487 0.223 0.000 1.165 435 N HN 0.413 nan 8.380 nan 0.000 0.513 436 Y N 1.705 122.063 120.300 0.097 0.000 2.625 436 Y HA 0.340 4.890 4.550 0.000 0.000 0.285 436 Y C 1.553 177.525 175.900 0.120 0.000 1.168 436 Y CA -0.564 57.604 58.100 0.113 0.000 1.250 436 Y CB -0.141 38.354 38.460 0.058 0.000 1.130 436 Y HN 0.506 nan 8.280 nan 0.000 0.526 437 N N 0.198 119.045 118.700 0.245 0.000 2.039 437 N HA -0.200 4.540 4.740 0.000 0.000 0.193 437 N C -0.069 175.499 175.510 0.096 0.000 1.044 437 N CA 1.208 54.301 53.050 0.072 0.000 0.847 437 N CB -0.475 37.933 38.487 -0.132 0.000 1.030 437 N HN 0.245 nan 8.380 nan 0.000 0.422 438 Y N 1.455 121.940 120.300 0.308 0.000 2.526 438 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 438 Y C 0.789 176.915 175.900 0.377 0.000 1.156 438 Y CA 0.331 58.674 58.100 0.405 0.000 1.419 438 Y CB 0.509 39.318 38.460 0.580 0.000 1.250 438 Y HN -0.114 nan 8.280 nan 0.000 0.540 439 K N 2.659 123.367 120.400 0.514 0.000 2.331 439 K HA 0.680 5.000 4.320 0.000 0.000 0.238 439 K C -1.584 175.242 176.600 0.377 0.000 1.058 439 K CA -0.981 55.478 56.287 0.288 0.000 0.871 439 K CB 2.108 34.700 32.500 0.153 0.000 1.292 439 K HN 0.592 nan 8.250 nan 0.000 0.470 440 Y N -2.302 117.991 120.300 -0.011 0.000 2.641 440 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 440 Y C -1.517 174.372 175.900 -0.017 0.000 1.174 440 Y CA -1.313 56.803 58.100 0.028 0.000 1.057 440 Y CB 1.125 39.473 38.460 -0.187 0.000 1.322 440 Y HN 0.402 nan 8.280 nan 0.000 0.457 441 R N 2.108 122.718 120.500 0.184 0.000 2.349 441 R HA 0.328 4.668 4.340 0.000 0.000 0.299 441 R C -0.657 175.808 176.300 0.276 0.000 1.027 441 R CA -0.374 55.770 56.100 0.074 0.000 0.958 441 R CB 0.529 30.899 30.300 0.116 0.000 1.047 441 R HN 0.994 nan 8.270 nan 0.000 0.468 442 Y N 2.468 122.667 120.300 -0.169 0.000 2.527 442 Y HA 0.430 4.980 4.550 0.000 0.000 0.247 442 Y C -0.865 174.792 175.900 -0.406 0.000 1.138 442 Y CA -0.718 57.353 58.100 -0.048 0.000 1.228 442 Y CB 0.809 39.244 38.460 -0.042 0.000 1.252 442 Y HN 0.196 nan 8.280 nan 0.000 0.531 443 L N 2.458 123.005 121.223 -1.126 0.000 2.470 443 L HA 0.624 4.964 4.340 0.000 0.000 0.268 443 L C -1.008 175.019 176.870 -1.405 0.000 0.964 443 L CA -0.864 53.039 54.840 -1.561 0.000 0.839 443 L CB 2.590 43.486 42.059 -1.938 0.000 1.276 443 L HN 0.147 nan 8.230 nan 0.000 0.403 444 R N 1.279 120.991 120.500 -1.313 0.000 2.536 444 R HA 0.304 4.644 4.340 0.000 0.000 0.269 444 R C -1.211 175.011 176.300 -0.131 0.000 1.113 444 R CA -0.750 55.017 56.100 -0.555 0.000 0.948 444 R CB 1.274 31.323 30.300 -0.418 0.000 1.237 444 R HN 0.571 nan 8.270 nan 0.000 0.441 445 H N 2.632 121.855 119.070 0.254 0.000 3.432 445 H HA 0.241 4.797 4.556 0.000 0.000 0.252 445 H C 0.445 175.851 175.328 0.130 0.000 1.397 445 H CA 1.402 57.562 56.048 0.188 0.000 1.549 445 H CB 0.301 30.121 29.762 0.096 0.000 1.699 445 H HN 0.891 nan 8.280 nan 0.000 0.523 446 G N 2.507 111.451 108.800 0.241 0.000 2.885 446 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 446 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 446 G C -0.628 174.412 174.900 0.233 0.000 1.216 446 G CA -1.076 44.142 45.100 0.197 0.000 0.790 446 G HN 0.401 nan 8.290 nan 0.000 0.631 447 K N 0.877 121.378 120.400 0.169 0.000 2.258 447 K HA 0.462 4.782 4.320 0.000 0.000 0.264 447 K C 1.006 177.665 176.600 0.098 0.000 1.007 447 K CA -0.383 55.971 56.287 0.112 0.000 0.941 447 K CB 0.884 33.387 32.500 0.005 0.000 0.966 447 K HN 0.433 nan 8.250 nan 0.000 0.480 448 L N 2.829 124.102 121.223 0.084 0.000 2.417 448 L HA 0.146 4.486 4.340 0.000 0.000 0.268 448 L C 0.892 177.776 176.870 0.023 0.000 1.158 448 L CA -0.434 54.453 54.840 0.079 0.000 0.819 448 L CB 0.414 42.532 42.059 0.099 0.000 1.112 448 L HN 0.420 nan 8.230 nan 0.000 0.458 449 R N 2.699 123.216 120.500 0.029 0.000 2.582 449 R HA 0.287 4.627 4.340 0.000 0.000 0.271 449 R C -2.212 174.063 176.300 -0.042 0.000 1.078 449 R CA -1.791 54.304 56.100 -0.010 0.000 1.127 449 R CB -0.066 30.236 30.300 0.004 0.000 1.038 449 R HN 0.340 nan 8.270 nan 0.000 0.500 450 P HA -0.064 nan 4.420 nan 0.000 0.268 450 P C -0.006 177.216 177.300 -0.131 0.000 1.208 450 P CA 0.266 63.202 63.100 -0.273 0.000 0.777 450 P CB 0.175 31.598 31.700 -0.461 0.000 0.875 451 F N -3.384 116.454 119.950 -0.186 0.000 3.021 451 F HA -0.281 4.246 4.527 0.000 0.000 0.294 451 F C 1.062 177.022 175.800 0.267 0.000 0.761 451 F CA 0.298 58.277 58.000 -0.035 0.000 1.102 451 F CB -1.050 37.933 39.000 -0.029 0.000 1.380 451 F HN 0.393 nan 8.300 nan 0.000 0.387 452 E N 1.070 121.482 120.200 0.353 0.000 2.345 452 E HA 0.515 4.866 4.350 0.000 0.000 0.259 452 E C 0.131 176.989 176.600 0.429 0.000 1.117 452 E CA -0.564 56.016 56.400 0.301 0.000 0.913 452 E CB 1.107 30.907 29.700 0.166 0.000 1.057 452 E HN 0.229 nan 8.360 nan 0.000 0.432 453 R N 1.448 122.080 120.500 0.220 0.000 2.621 453 R HA 0.257 4.597 4.340 0.000 0.000 0.284 453 R C -1.898 174.454 176.300 0.088 0.000 0.998 453 R CA -0.603 55.558 56.100 0.102 0.000 0.895 453 R CB 1.506 31.620 30.300 -0.311 0.000 1.195 453 R HN 0.459 nan 8.270 nan 0.000 0.450 454 D N 3.549 124.037 120.400 0.148 0.000 2.549 454 D HA 0.304 4.944 4.640 0.000 0.000 0.251 454 D C -0.446 175.992 176.300 0.229 0.000 1.153 454 D CA -0.374 53.721 54.000 0.159 0.000 0.861 454 D CB 1.426 42.332 40.800 0.176 0.000 1.207 454 D HN 0.398 nan 8.370 nan 0.000 0.543 455 I N 2.015 122.689 120.570 0.173 0.000 3.974 455 I HA 0.104 4.274 4.170 0.000 0.000 0.334 455 I C 0.217 176.451 176.117 0.195 0.000 1.437 455 I CA 0.054 61.499 61.300 0.241 0.000 1.113 455 I CB 0.118 38.175 38.000 0.095 0.000 1.063 455 I HN 0.328 nan 8.210 nan 0.000 0.400 456 S N 0.125 115.909 115.700 0.139 0.000 2.489 456 S HA 0.303 4.773 4.470 0.000 0.000 0.277 456 S C 0.334 174.983 174.600 0.083 0.000 1.230 456 S CA -0.498 57.762 58.200 0.100 0.000 1.053 456 S CB 0.851 64.100 63.200 0.081 0.000 0.955 456 S HN 0.227 nan 8.310 nan 0.000 0.488 457 N N 3.502 122.262 118.700 0.100 0.000 3.040 457 N HA 0.265 5.005 4.740 0.000 0.000 0.305 457 N C -1.330 174.299 175.510 0.199 0.000 1.611 457 N CA -0.346 52.785 53.050 0.135 0.000 1.049 457 N CB 0.336 38.904 38.487 0.135 0.000 1.342 457 N HN 0.516 nan 8.380 nan 0.000 0.497 458 V N 3.214 123.199 119.914 0.118 0.000 2.435 458 V HA 0.450 4.570 4.120 0.000 0.000 0.290 458 V C -1.916 174.142 176.094 -0.060 0.000 1.030 458 V CA -1.725 60.603 62.300 0.047 0.000 0.881 458 V CB 1.664 33.503 31.823 0.028 0.000 0.983 458 V HN 0.348 nan 8.190 nan 0.000 0.445 459 P HA 0.011 nan 4.420 nan 0.000 0.261 459 P C -0.813 176.359 177.300 -0.212 0.000 1.183 459 P CA 0.251 63.013 63.100 -0.564 0.000 0.761 459 P CB 0.235 31.393 31.700 -0.904 0.000 0.785 460 F N 2.904 122.696 119.950 -0.264 0.000 2.404 460 F HA 0.474 5.001 4.527 0.000 0.000 0.339 460 F C -0.015 175.742 175.800 -0.072 0.000 1.105 460 F CA -0.175 57.737 58.000 -0.147 0.000 1.087 460 F CB 1.470 40.345 39.000 -0.208 0.000 1.143 460 F HN 0.220 nan 8.300 nan 0.000 0.491 461 S N 6.841 122.168 115.700 -0.621 0.000 2.672 461 S HA 0.398 4.868 4.470 0.000 0.000 0.291 461 S C -1.970 172.292 174.600 -0.563 0.000 1.145 461 S CA -1.577 56.386 58.200 -0.394 0.000 1.013 461 S CB 1.620 64.682 63.200 -0.230 0.000 1.017 461 S HN 0.531 nan 8.310 nan 0.000 0.487 462 P HA -0.022 nan 4.420 nan 0.000 0.231 462 P C 0.002 177.325 177.300 0.037 0.000 1.158 462 P CA 0.871 63.936 63.100 -0.058 0.000 0.763 462 P CB -0.250 31.547 31.700 0.162 0.000 0.805 463 D N -2.037 118.318 120.400 -0.076 0.000 2.525 463 D HA 0.259 4.899 4.640 0.000 0.000 0.229 463 D C 1.323 177.496 176.300 -0.212 0.000 1.202 463 D CA -0.447 53.490 54.000 -0.106 0.000 0.828 463 D CB -0.895 39.861 40.800 -0.074 0.000 1.008 463 D HN 0.097 nan 8.370 nan 0.000 0.493 464 G N 0.475 109.055 108.800 -0.367 0.000 2.180 464 G HA2 -0.397 3.563 3.960 0.000 0.000 0.263 464 G HA3 -0.397 3.563 3.960 0.000 0.000 0.263 464 G C 0.381 175.123 174.900 -0.263 0.000 0.989 464 G CA 0.568 45.377 45.100 -0.485 0.000 0.692 464 G HN 0.468 nan 8.290 nan 0.000 0.526 465 K N 0.888 121.168 120.400 -0.201 0.000 2.149 465 K HA 0.396 4.716 4.320 0.000 0.000 0.245 465 K C -1.530 174.985 176.600 -0.142 0.000 1.024 465 K CA -0.954 55.243 56.287 -0.149 0.000 0.899 465 K CB 0.400 32.823 32.500 -0.127 0.000 1.038 465 K HN 0.150 nan 8.250 nan 0.000 0.496 466 P HA 0.086 nan 4.420 nan 0.000 0.274 466 P C -0.853 176.371 177.300 -0.127 0.000 1.237 466 P CA -0.414 62.621 63.100 -0.109 0.000 0.793 466 P CB 0.685 32.335 31.700 -0.084 0.000 0.977 467 c N 0.822 119.336 118.600 -0.144 0.000 2.516 467 c HA 0.435 5.005 4.570 0.000 0.000 0.338 467 c C -0.377 173.603 174.090 -0.183 0.000 1.132 467 c CA -0.004 56.215 56.329 -0.184 0.000 1.310 467 c CB 0.731 43.096 42.510 -0.243 0.000 1.898 467 c HN 0.616 nan 8.230 nan 0.000 0.452 468 T N 6.723 121.185 114.554 -0.152 0.000 3.241 468 T HA 0.311 4.661 4.350 0.000 0.000 0.387 468 T C -2.391 172.246 174.700 -0.104 0.000 1.451 468 T CA -0.521 61.512 62.100 -0.112 0.000 1.363 468 T CB 0.518 69.347 68.868 -0.065 0.000 1.074 468 T HN 0.613 nan 8.240 nan 0.000 0.598 469 P HA 0.208 nan 4.420 nan 0.000 0.270 469 P C -2.150 175.158 177.300 0.013 0.000 1.227 469 P CA -0.991 62.060 63.100 -0.082 0.000 0.788 469 P CB 0.128 31.782 31.700 -0.076 0.000 0.926 470 P HA 0.200 nan 4.420 nan 0.000 0.255 470 P C 0.113 177.381 177.300 -0.054 0.000 1.427 470 P CA -0.220 62.883 63.100 0.007 0.000 0.863 470 P CB -0.451 31.273 31.700 0.040 0.000 1.444 471 A N 0.693 123.467 122.820 -0.078 0.000 2.609 471 A HA 0.029 4.349 4.320 0.000 0.000 0.232 471 A C 0.387 177.883 177.584 -0.148 0.000 1.041 471 A CA -0.013 51.965 52.037 -0.098 0.000 0.753 471 A CB -0.475 18.464 19.000 -0.103 0.000 0.966 471 A HN 0.283 nan 8.150 nan 0.000 0.510 472 L N 1.524 122.677 121.223 -0.116 0.000 2.514 472 L HA 0.114 4.454 4.340 0.000 0.000 0.280 472 L C 0.993 177.745 176.870 -0.197 0.000 1.223 472 L CA 0.730 55.493 54.840 -0.129 0.000 0.864 472 L CB -0.354 41.669 42.059 -0.060 0.000 1.118 472 L HN 0.918 nan 8.230 nan 0.000 0.494 473 N N -0.954 117.574 118.700 -0.287 0.000 2.863 473 N HA -0.190 4.550 4.740 0.000 0.000 0.245 473 N C -0.519 174.675 175.510 -0.527 0.000 1.001 473 N CA 1.069 53.931 53.050 -0.312 0.000 0.901 473 N CB -1.249 37.204 38.487 -0.057 0.000 1.124 473 N HN 0.569 nan 8.380 nan 0.000 0.582 474 c N 0.830 119.029 118.600 -0.669 0.000 2.330 474 c HA 0.605 5.175 4.570 0.000 0.000 0.344 474 c C -0.268 173.332 174.090 -0.816 0.000 1.273 474 c CA -0.279 55.707 56.329 -0.571 0.000 1.879 474 c CB -0.601 41.674 42.510 -0.393 0.000 2.376 474 c HN 0.291 nan 8.230 nan 0.000 0.534 475 Y N 0.298 120.537 120.300 -0.102 0.000 2.470 475 Y HA 0.370 4.921 4.550 0.000 0.000 0.341 475 Y C -0.540 175.261 175.900 -0.165 0.000 1.021 475 Y CA -0.848 57.221 58.100 -0.053 0.000 1.025 475 Y CB 0.680 39.149 38.460 0.014 0.000 1.266 475 Y HN 0.713 nan 8.280 nan 0.000 0.448 476 W N 4.862 126.269 121.300 0.178 0.000 2.304 476 W HA 0.307 4.968 4.660 0.000 0.000 0.313 476 W C -1.675 174.891 176.519 0.077 0.000 1.323 476 W CA -1.560 55.839 57.345 0.090 0.000 1.223 476 W CB 0.565 30.056 29.460 0.053 0.000 1.237 476 W HN 0.365 nan 8.180 nan 0.000 0.535 477 P HA -0.020 nan 4.420 nan 0.000 0.241 477 P C -0.129 177.170 177.300 -0.003 0.000 1.191 477 P CA 0.867 63.866 63.100 -0.168 0.000 0.771 477 P CB 0.451 31.996 31.700 -0.258 0.000 0.929 478 L N 0.512 121.757 121.223 0.037 0.000 2.295 478 L HA 0.377 4.718 4.340 0.000 0.000 0.285 478 L C 0.222 176.963 176.870 -0.215 0.000 1.035 478 L CA -0.600 54.139 54.840 -0.169 0.000 0.806 478 L CB 0.728 42.623 42.059 -0.273 0.000 1.214 478 L HN -0.223 nan 8.230 nan 0.000 0.426 479 N N 1.452 119.814 118.700 -0.563 0.000 2.342 479 N HA 0.255 4.995 4.740 0.000 0.000 0.293 479 N C -1.119 174.085 175.510 -0.509 0.000 1.026 479 N CA -0.674 51.979 53.050 -0.661 0.000 0.857 479 N CB 1.720 39.567 38.487 -1.066 0.000 1.256 479 N HN 0.414 nan 8.380 nan 0.000 0.484 480 D N 1.227 121.506 120.400 -0.202 0.000 2.417 480 D HA 0.006 4.646 4.640 0.000 0.000 0.250 480 D C 0.943 177.216 176.300 -0.044 0.000 1.166 480 D CA 0.220 54.205 54.000 -0.026 0.000 0.881 480 D CB 0.680 41.567 40.800 0.145 0.000 1.164 480 D HN 0.514 nan 8.370 nan 0.000 0.467 481 Y N 1.727 122.009 120.300 -0.031 0.000 2.200 481 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 481 Y C 1.738 177.303 175.900 -0.557 0.000 1.137 481 Y CA 0.919 58.877 58.100 -0.236 0.000 1.163 481 Y CB 0.198 38.381 38.460 -0.461 0.000 0.988 481 Y HN 0.660 nan 8.280 nan 0.000 0.518 482 G N 0.632 109.109 108.800 -0.539 0.000 2.587 482 G HA2 -0.301 3.659 3.960 0.000 0.000 0.245 482 G HA3 -0.301 3.659 3.960 0.000 0.000 0.245 482 G C -0.799 173.860 174.900 -0.401 0.000 0.959 482 G CA -0.407 44.182 45.100 -0.852 0.000 1.268 482 G HN 0.295 nan 8.290 nan 0.000 0.448 483 F N 2.251 122.179 119.950 -0.036 0.000 2.303 483 F HA 0.483 5.010 4.527 0.000 0.000 0.368 483 F C 0.570 176.382 175.800 0.019 0.000 1.105 483 F CA -0.957 57.071 58.000 0.047 0.000 1.153 483 F CB 0.765 39.760 39.000 -0.009 0.000 1.362 483 F HN 0.351 nan 8.300 nan 0.000 0.511 484 Y N 1.020 121.413 120.300 0.155 0.000 2.310 484 Y HA 0.127 4.677 4.550 0.000 0.000 0.326 484 Y C 1.639 177.601 175.900 0.103 0.000 1.151 484 Y CA -0.570 57.599 58.100 0.115 0.000 1.195 484 Y CB 1.258 39.760 38.460 0.071 0.000 1.210 484 Y HN 0.448 nan 8.280 nan 0.000 0.483 485 T N 0.247 114.913 114.554 0.187 0.000 2.929 485 T HA -0.132 4.218 4.350 0.000 0.000 0.271 485 T C 1.546 176.311 174.700 0.107 0.000 1.085 485 T CA 2.166 64.329 62.100 0.105 0.000 1.125 485 T CB -0.177 68.726 68.868 0.059 0.000 0.874 485 T HN 0.905 nan 8.240 nan 0.000 0.494 486 T N -0.528 114.111 114.554 0.143 0.000 3.037 486 T HA 0.113 4.463 4.350 0.000 0.000 0.251 486 T C 1.275 176.018 174.700 0.072 0.000 1.079 486 T CA 0.471 62.625 62.100 0.091 0.000 1.067 486 T CB -0.529 68.387 68.868 0.081 0.000 0.948 486 T HN 0.522 nan 8.240 nan 0.000 0.496 487 T N 0.844 115.455 114.554 0.095 0.000 2.716 487 T HA 0.378 4.728 4.350 0.000 0.000 0.335 487 T C 1.047 175.804 174.700 0.095 0.000 1.081 487 T CA -0.182 61.956 62.100 0.063 0.000 1.073 487 T CB -0.130 68.806 68.868 0.114 0.000 0.993 487 T HN 0.419 nan 8.240 nan 0.000 0.547 488 G N -0.154 108.710 108.800 0.107 0.000 2.559 488 G HA2 0.296 4.256 3.960 0.000 0.000 0.235 488 G HA3 0.296 4.256 3.960 0.000 0.000 0.235 488 G C 1.067 176.084 174.900 0.194 0.000 1.266 488 G CA -0.620 44.571 45.100 0.152 0.000 0.847 488 G HN 0.841 nan 8.290 nan 0.000 0.583 489 I N 1.512 122.165 120.570 0.139 0.000 2.264 489 I HA -0.178 3.992 4.170 0.000 0.000 0.248 489 I C 2.827 179.033 176.117 0.149 0.000 1.111 489 I CA 1.459 62.844 61.300 0.142 0.000 1.382 489 I CB -0.214 37.853 38.000 0.111 0.000 1.060 489 I HN 0.627 nan 8.210 nan 0.000 0.418 490 G N -0.806 108.047 108.800 0.089 0.000 2.586 490 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 490 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 490 G C 1.108 175.921 174.900 -0.145 0.000 1.128 490 G CA 0.526 45.591 45.100 -0.058 0.000 0.774 490 G HN 0.425 nan 8.290 nan 0.000 0.543 491 Y N -0.428 119.921 120.300 0.083 0.000 2.500 491 Y HA 0.298 4.848 4.550 -0.000 0.000 0.246 491 Y C 1.452 177.500 175.900 0.247 0.000 1.146 491 Y CA -0.548 57.623 58.100 0.119 0.000 1.230 491 Y CB 0.600 39.104 38.460 0.074 0.000 1.214 491 Y HN 0.152 nan 8.280 nan 0.000 0.526 492 Q N 1.710 121.698 119.800 0.313 0.000 2.256 492 Q HA 0.260 4.600 4.340 0.000 0.000 0.232 492 Q C -2.528 173.431 176.000 -0.068 0.000 0.965 492 Q CA -2.135 53.772 55.803 0.172 0.000 0.908 492 Q CB 0.484 29.256 28.738 0.056 0.000 1.209 492 Q HN -0.046 nan 8.270 nan 0.000 0.489 493 P HA 0.157 nan 4.420 nan 0.000 0.284 493 P C -1.577 175.275 177.300 -0.747 0.000 1.253 493 P CA -0.169 62.163 63.100 -1.280 0.000 0.800 493 P CB 0.474 31.012 31.700 -1.937 0.000 0.961 494 Y N 1.118 121.008 120.300 -0.683 0.000 2.361 494 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 494 Y C 1.031 176.538 175.900 -0.655 0.000 0.965 494 Y CA -0.610 57.146 58.100 -0.574 0.000 1.091 494 Y CB 2.011 40.265 38.460 -0.344 0.000 1.182 494 Y HN 0.148 nan 8.280 nan 0.000 0.450 495 R N 1.835 121.794 120.500 -0.901 0.000 2.490 495 R HA 0.631 4.971 4.340 0.000 0.000 0.280 495 R C -1.153 174.833 176.300 -0.523 0.000 1.077 495 R CA -0.488 55.017 56.100 -0.992 0.000 1.065 495 R CB 0.888 30.014 30.300 -1.956 0.000 1.003 495 R HN 0.381 nan 8.270 nan 0.000 0.470 496 V N 3.259 123.000 119.914 -0.288 0.000 2.656 496 V HA 0.412 4.532 4.120 0.000 0.000 0.307 496 V C -0.724 175.206 176.094 -0.274 0.000 1.051 496 V CA -0.779 61.356 62.300 -0.275 0.000 0.893 496 V CB 2.264 33.752 31.823 -0.558 0.000 0.999 496 V HN 0.419 nan 8.190 nan 0.000 0.426 497 V N 4.828 124.687 119.914 -0.092 0.000 2.447 497 V HA 0.408 4.528 4.120 0.000 0.000 0.292 497 V C -0.463 175.525 176.094 -0.177 0.000 1.021 497 V CA -0.551 61.672 62.300 -0.128 0.000 0.850 497 V CB 2.011 33.807 31.823 -0.045 0.000 1.005 497 V HN 0.620 nan 8.190 nan 0.000 0.426 498 V N 6.539 126.322 119.914 -0.219 0.000 2.383 498 V HA 0.462 4.582 4.120 0.000 0.000 0.275 498 V C -0.082 175.927 176.094 -0.142 0.000 1.036 498 V CA -0.454 61.774 62.300 -0.121 0.000 0.889 498 V CB 1.494 33.309 31.823 -0.014 0.000 0.985 498 V HN 0.633 nan 8.190 nan 0.000 0.459 499 L N 4.872 125.982 121.223 -0.188 0.000 2.276 499 L HA 0.512 4.852 4.340 0.000 0.000 0.286 499 L C 0.179 176.738 176.870 -0.519 0.000 1.024 499 L CA 0.064 54.721 54.840 -0.306 0.000 0.826 499 L CB 1.334 43.198 42.059 -0.324 0.000 1.211 499 L HN 0.641 nan 8.230 nan 0.000 0.422 500 S N 2.506 117.984 115.700 -0.369 0.000 2.593 500 S HA 0.653 5.123 4.470 0.000 0.000 0.297 500 S C -0.609 173.820 174.600 -0.284 0.000 1.112 500 S CA -0.513 57.510 58.200 -0.294 0.000 1.043 500 S CB 1.351 64.543 63.200 -0.013 0.000 1.054 500 S HN 0.264 nan 8.310 nan 0.000 0.516 501 F N 1.521 121.595 119.950 0.207 0.000 2.375 501 F HA 0.553 5.080 4.527 0.000 0.000 0.361 501 F C 0.596 176.508 175.800 0.187 0.000 1.117 501 F CA -0.328 57.772 58.000 0.167 0.000 1.037 501 F CB 0.916 39.987 39.000 0.119 0.000 1.192 501 F HN 0.606 nan 8.300 nan 0.000 0.452 502 E N 0.000 120.414 120.200 0.357 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 56.564 56.400 0.273 0.000 0.976 502 E CB 0.000 29.922 29.700 0.370 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440