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 1f3v_1_B DATA FIRST_RESID 331 DATA SEQUENCE KDLAXADLEQ KVLEXEASTY DGVFIWKISD FPRKRQEAVA GRIPAIFSPA DATA SEQUENCE FYTSRYGYKX CLRIYLNGDG TGRGTHLSLF FVVXKGPNDA LLRWPFNQKV DATA SEQUENCE TLXLLDQNNR EHVIDAFRPD VTSSSFQRPV NDXNIASGCP LFCPVSKXEA DATA SEQUENCE KNSYVRDDAI FIKAIVDLTG L 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 331 K HA 0.000 nan 4.320 nan 0.000 0.191 331 K C 0.000 176.602 176.600 0.004 0.000 0.988 331 K CA 0.000 56.289 56.287 0.003 0.000 0.838 331 K CB 0.000 32.502 32.500 0.003 0.000 1.064 332 D N 0.553 120.955 120.400 0.003 0.000 2.628 332 D HA 0.329 4.969 4.640 -0.000 0.000 0.258 332 D C 1.806 178.107 176.300 0.002 0.000 1.165 332 D CA 1.013 55.015 54.000 0.003 0.000 0.991 332 D CB -0.184 40.618 40.800 0.003 0.000 1.104 332 D HN 0.299 nan 8.370 nan 0.000 0.438 333 L N 0.580 121.803 121.223 0.001 0.000 2.588 333 L HA 0.001 4.341 4.340 -0.000 0.000 0.229 333 L C 1.797 178.667 176.870 0.001 0.000 1.158 333 L CA 0.520 55.360 54.840 -0.001 0.000 0.803 333 L CB -0.712 41.346 42.059 -0.003 0.000 0.926 333 L HN 0.508 nan 8.230 nan 0.000 0.450 337 D N 0.321 120.725 120.400 0.006 0.000 2.144 337 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 337 D C 1.831 178.137 176.300 0.010 0.000 0.984 337 D CA 1.729 55.733 54.000 0.006 0.000 0.834 337 D CB -0.037 40.765 40.800 0.003 0.000 0.955 337 D HN 0.350 nan 8.370 nan 0.000 0.465 338 L N 1.601 122.832 121.223 0.012 0.000 2.056 338 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 338 L C 1.938 178.820 176.870 0.020 0.000 1.078 338 L CA 1.663 56.513 54.840 0.016 0.000 0.749 338 L CB -0.414 41.654 42.059 0.014 0.000 0.901 338 L HN -0.062 nan 8.230 nan 0.000 0.433 339 E N -1.129 119.083 120.200 0.020 0.000 2.150 339 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 339 E C 2.025 178.642 176.600 0.028 0.000 0.985 339 E CA 0.968 57.383 56.400 0.025 0.000 0.814 339 E CB -0.046 29.667 29.700 0.023 0.000 0.752 339 E HN 0.485 nan 8.360 nan 0.000 0.466 340 Q N 1.678 121.492 119.800 0.024 0.000 2.083 340 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 340 Q C 1.714 177.731 176.000 0.029 0.000 0.969 340 Q CA 1.557 57.374 55.803 0.024 0.000 0.838 340 Q CB 0.090 28.836 28.738 0.013 0.000 0.900 340 Q HN 0.064 nan 8.270 nan 0.000 0.436 341 K N -0.696 119.720 120.400 0.027 0.000 2.009 341 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 341 K C 2.023 178.651 176.600 0.046 0.000 1.049 341 K CA 1.674 57.981 56.287 0.034 0.000 0.929 341 K CB -0.330 32.188 32.500 0.030 0.000 0.714 341 K HN 0.086 nan 8.250 nan 0.000 0.440 342 V N 1.942 121.882 119.914 0.043 0.000 2.332 342 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 342 V C 2.301 178.432 176.094 0.060 0.000 1.055 342 V CA 1.617 63.946 62.300 0.049 0.000 1.038 342 V CB -0.441 31.406 31.823 0.041 0.000 0.651 342 V HN 0.276 nan 8.190 nan 0.000 0.450 343 L N -0.006 121.252 121.223 0.058 0.000 2.017 343 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 343 L C 1.893 178.812 176.870 0.082 0.000 1.073 343 L CA 1.457 56.338 54.840 0.069 0.000 0.745 343 L CB -0.684 41.412 42.059 0.062 0.000 0.894 343 L HN 0.569 nan 8.230 nan 0.000 0.432 347 A N 1.060 123.980 122.820 0.167 0.000 2.147 347 A HA 0.234 4.554 4.320 -0.000 0.000 0.211 347 A C 1.126 178.895 177.584 0.308 0.000 1.160 347 A CA 0.614 52.790 52.037 0.232 0.000 0.781 347 A CB -0.032 19.117 19.000 0.249 0.000 0.842 347 A HN 0.314 nan 8.150 nan 0.000 0.475 348 S N 0.706 116.545 115.700 0.231 0.000 2.572 348 S HA 0.434 4.904 4.470 -0.000 0.000 0.279 348 S C 0.194 174.908 174.600 0.190 0.000 1.341 348 S CA 0.305 58.622 58.200 0.194 0.000 1.043 348 S CB 0.557 63.862 63.200 0.174 0.000 0.887 348 S HN 0.763 nan 8.310 nan 0.000 0.516 349 T N -0.707 113.916 114.554 0.115 0.000 2.906 349 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 349 T C -0.998 173.659 174.700 -0.072 0.000 1.075 349 T CA -0.752 61.440 62.100 0.153 0.000 1.005 349 T CB 0.962 69.969 68.868 0.231 0.000 1.136 349 T HN 0.604 nan 8.240 nan 0.000 0.498 350 Y N 0.443 120.872 120.300 0.215 0.000 2.698 350 Y HA 0.283 4.833 4.550 -0.000 0.000 0.261 350 Y C 0.527 176.524 175.900 0.161 0.000 1.104 350 Y CA -0.946 57.262 58.100 0.180 0.000 1.145 350 Y CB 0.494 38.966 38.460 0.019 0.000 1.191 350 Y HN 0.817 nan 8.280 nan 0.000 0.564 351 D N -2.276 118.278 120.400 0.256 0.000 2.582 351 D HA 0.242 4.881 4.640 -0.000 0.000 0.246 351 D C 1.565 177.983 176.300 0.198 0.000 1.334 351 D CA 0.217 54.337 54.000 0.200 0.000 0.805 351 D CB 0.196 41.087 40.800 0.151 0.000 1.087 351 D HN 0.224 nan 8.370 nan 0.000 0.499 352 G N -0.230 108.732 108.800 0.270 0.000 2.168 352 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 352 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 352 G C -0.023 175.010 174.900 0.222 0.000 0.977 352 G CA 0.471 45.755 45.100 0.307 0.000 0.659 352 G HN 0.451 nan 8.290 nan 0.000 0.533 353 V N 0.477 120.477 119.914 0.144 0.000 2.409 353 V HA 0.746 4.866 4.120 -0.000 0.000 0.291 353 V C -0.578 175.512 176.094 -0.006 0.000 1.020 353 V CA -0.821 61.506 62.300 0.046 0.000 0.848 353 V CB 1.599 33.449 31.823 0.045 0.000 0.990 353 V HN 0.361 nan 8.190 nan 0.000 0.430 354 F N 5.894 125.616 119.950 -0.381 0.000 2.556 354 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 354 F C -0.701 174.968 175.800 -0.218 0.000 1.106 354 F CA -0.949 56.763 58.000 -0.481 0.000 0.911 354 F CB 1.598 39.824 39.000 -1.289 0.000 1.190 354 F HN 0.328 nan 8.300 nan 0.000 0.448 355 I N 5.131 125.297 120.570 -0.674 0.000 2.410 355 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 355 I C -1.700 174.072 176.117 -0.576 0.000 1.009 355 I CA -0.642 60.429 61.300 -0.381 0.000 1.111 355 I CB 1.454 39.373 38.000 -0.135 0.000 1.262 355 I HN 0.599 nan 8.210 nan 0.000 0.443 356 W N 8.581 129.576 121.300 -0.508 0.000 2.294 356 W HA 0.372 5.032 4.660 0.000 0.000 0.314 356 W C -0.379 176.012 176.519 -0.213 0.000 1.044 356 W CA -1.521 55.604 57.345 -0.367 0.000 1.284 356 W CB 0.954 30.377 29.460 -0.062 0.000 1.231 356 W HN 0.324 nan 8.180 nan 0.000 0.419 357 K N 7.107 127.435 120.400 -0.121 0.000 2.262 357 K HA 0.366 4.686 4.320 -0.000 0.000 0.282 357 K C -0.668 175.639 176.600 -0.488 0.000 1.066 357 K CA -0.286 55.669 56.287 -0.554 0.000 0.901 357 K CB 0.300 32.494 32.500 -0.510 0.000 1.089 357 K HN 0.545 nan 8.250 nan 0.000 0.476 358 I N 3.892 124.093 120.570 -0.616 0.000 2.330 358 I HA 0.114 4.283 4.170 -0.000 0.000 0.286 358 I C -0.140 175.815 176.117 -0.269 0.000 1.025 358 I CA -0.397 60.624 61.300 -0.466 0.000 1.197 358 I CB 1.615 39.273 38.000 -0.570 0.000 1.358 358 I HN 0.572 nan 8.210 nan 0.000 0.467 359 S N 3.529 119.129 115.700 -0.167 0.000 2.707 359 S HA 0.201 4.671 4.470 -0.000 0.000 0.276 359 S C 0.380 174.970 174.600 -0.016 0.000 1.179 359 S CA -0.305 57.844 58.200 -0.086 0.000 0.992 359 S CB 0.857 64.017 63.200 -0.066 0.000 1.030 359 S HN 0.764 nan 8.310 nan 0.000 0.554 360 D N -0.417 119.993 120.400 0.016 0.000 2.746 360 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 360 D C 0.248 176.567 176.300 0.032 0.000 1.129 360 D CA 0.212 54.224 54.000 0.020 0.000 0.691 360 D CB -1.160 39.639 40.800 -0.002 0.000 1.077 360 D HN 0.446 nan 8.370 nan 0.000 0.432 361 F N -0.086 119.818 119.950 -0.077 0.000 2.065 361 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 361 F C -0.104 175.668 175.800 -0.048 0.000 1.112 361 F CA 2.487 60.441 58.000 -0.077 0.000 1.212 361 F CB -1.502 37.454 39.000 -0.073 0.000 0.975 361 F HN 0.213 nan 8.300 nan 0.000 0.476 362 P HA -0.278 nan 4.420 nan 0.000 0.215 362 P C 1.948 179.130 177.300 -0.196 0.000 1.163 362 P CA 2.917 65.926 63.100 -0.151 0.000 0.894 362 P CB -0.525 31.170 31.700 -0.009 0.000 0.791 363 R N -0.458 119.968 120.500 -0.124 0.000 2.070 363 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 363 R C 2.543 178.758 176.300 -0.140 0.000 1.137 363 R CA 2.232 58.270 56.100 -0.103 0.000 0.945 363 R CB -0.636 29.629 30.300 -0.058 0.000 0.845 363 R HN 0.224 nan 8.270 nan 0.000 0.430 364 K N -0.086 120.216 120.400 -0.163 0.000 2.152 364 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 364 K C 2.334 178.793 176.600 -0.235 0.000 1.048 364 K CA 1.010 57.197 56.287 -0.166 0.000 0.933 364 K CB -0.154 32.259 32.500 -0.145 0.000 0.721 364 K HN 0.093 nan 8.250 nan 0.000 0.447 365 R N 1.094 121.353 120.500 -0.401 0.000 2.073 365 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 365 R C 2.103 178.270 176.300 -0.222 0.000 1.134 365 R CA 1.533 57.372 56.100 -0.436 0.000 0.952 365 R CB -0.152 29.710 30.300 -0.729 0.000 0.850 365 R HN 0.252 nan 8.270 nan 0.000 0.433 366 Q N 0.522 120.215 119.800 -0.178 0.000 2.119 366 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 366 Q C 1.907 177.862 176.000 -0.074 0.000 0.972 366 Q CA 1.251 56.992 55.803 -0.103 0.000 0.847 366 Q CB -0.086 28.603 28.738 -0.081 0.000 0.903 366 Q HN 0.510 nan 8.270 nan 0.000 0.433 367 E N 0.480 120.632 120.200 -0.079 0.000 2.153 367 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 367 E C 1.850 178.424 176.600 -0.043 0.000 0.988 367 E CA 0.942 57.310 56.400 -0.053 0.000 0.811 367 E CB -0.040 29.629 29.700 -0.053 0.000 0.746 367 E HN 0.310 nan 8.360 nan 0.000 0.466 368 A N 0.977 123.763 122.820 -0.057 0.000 1.854 368 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 368 A C 2.503 180.083 177.584 -0.006 0.000 1.192 368 A CA 0.894 52.915 52.037 -0.027 0.000 0.611 368 A CB -0.660 18.321 19.000 -0.032 0.000 0.832 368 A HN 0.110 nan 8.150 nan 0.000 0.442 369 V N -0.078 119.822 119.914 -0.025 0.000 2.469 369 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 369 V C 2.740 178.830 176.094 -0.006 0.000 1.064 369 V CA 1.902 64.194 62.300 -0.012 0.000 1.066 369 V CB -0.927 30.880 31.823 -0.027 0.000 0.667 369 V HN 0.603 nan 8.190 nan 0.000 0.461 370 A N -1.076 121.737 122.820 -0.012 0.000 2.251 370 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 370 A C 2.038 179.622 177.584 0.000 0.000 1.187 370 A CA 1.026 53.058 52.037 -0.007 0.000 0.823 370 A CB -0.304 18.687 19.000 -0.014 0.000 0.846 370 A HN 1.109 nan 8.150 nan 0.000 0.486 371 G N -0.411 108.393 108.800 0.007 0.000 2.184 371 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 371 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 371 G C 1.217 176.123 174.900 0.009 0.000 0.975 371 G CA 0.787 45.897 45.100 0.016 0.000 0.642 371 G HN 0.534 nan 8.290 nan 0.000 0.536 372 R N -0.286 120.213 120.500 -0.001 0.000 2.066 372 R HA 0.185 4.525 4.340 -0.000 0.000 0.232 372 R C 1.047 177.343 176.300 -0.006 0.000 1.131 372 R CA 1.458 57.556 56.100 -0.004 0.000 0.955 372 R CB -0.012 30.282 30.300 -0.009 0.000 0.851 372 R HN 0.491 nan 8.270 nan 0.000 0.432 373 I N 1.855 122.416 120.570 -0.016 0.000 2.698 373 I HA 0.148 4.318 4.170 -0.000 0.000 0.276 373 I C -1.752 174.337 176.117 -0.047 0.000 1.166 373 I CA -1.560 59.722 61.300 -0.029 0.000 1.101 373 I CB 2.093 40.075 38.000 -0.030 0.000 1.305 373 I HN -0.023 nan 8.210 nan 0.000 0.526 374 P HA -0.079 nan 4.420 nan 0.000 0.217 374 P C 0.498 177.674 177.300 -0.208 0.000 1.150 374 P CA 1.041 64.133 63.100 -0.013 0.000 0.832 374 P CB 0.758 32.513 31.700 0.091 0.000 0.787 375 A N -0.802 121.778 122.820 -0.399 0.000 2.527 375 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 375 A C -0.976 176.384 177.584 -0.375 0.000 1.117 375 A CA -0.751 50.868 52.037 -0.698 0.000 0.723 375 A CB 1.288 19.403 19.000 -1.475 0.000 1.313 375 A HN -0.035 nan 8.150 nan 0.000 0.411 376 I N 0.350 120.741 120.570 -0.298 0.000 2.582 376 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 376 I C -1.332 174.792 176.117 0.012 0.000 1.066 376 I CA -0.223 61.061 61.300 -0.027 0.000 1.053 376 I CB 2.020 40.111 38.000 0.152 0.000 1.241 376 I HN 0.582 nan 8.210 nan 0.000 0.421 377 F N 2.945 122.963 119.950 0.113 0.000 2.399 377 F HA 0.453 4.980 4.527 -0.000 0.000 0.328 377 F C 0.937 176.647 175.800 -0.150 0.000 1.084 377 F CA -0.221 57.765 58.000 -0.024 0.000 1.053 377 F CB 1.848 40.794 39.000 -0.089 0.000 1.209 377 F HN 0.467 nan 8.300 nan 0.000 0.502 378 S N 1.773 117.224 115.700 -0.415 0.000 2.722 378 S HA 0.705 5.175 4.470 -0.000 0.000 0.292 378 S C -2.782 171.573 174.600 -0.408 0.000 1.135 378 S CA -1.539 56.099 58.200 -0.937 0.000 1.003 378 S CB 1.525 63.629 63.200 -1.827 0.000 1.067 378 S HN 0.239 nan 8.310 nan 0.000 0.546 379 P HA 0.381 nan 4.420 nan 0.000 0.273 379 P C -0.855 176.234 177.300 -0.351 0.000 1.250 379 P CA -0.376 62.626 63.100 -0.164 0.000 0.793 379 P CB 0.198 31.917 31.700 0.032 0.000 1.011 380 A N 1.076 123.711 122.820 -0.308 0.000 2.322 380 A HA 0.662 4.981 4.320 -0.000 0.000 0.269 380 A C -0.412 176.883 177.584 -0.483 0.000 1.094 380 A CA -0.085 51.658 52.037 -0.490 0.000 0.807 380 A CB -0.480 18.234 19.000 -0.477 0.000 1.047 380 A HN 0.548 nan 8.150 nan 0.000 0.487 381 F N -1.036 118.407 119.950 -0.845 0.000 2.664 381 F HA 0.869 5.396 4.527 -0.000 0.000 0.317 381 F C -1.505 173.828 175.800 -0.777 0.000 1.108 381 F CA -1.387 56.220 58.000 -0.655 0.000 0.957 381 F CB 1.122 39.802 39.000 -0.532 0.000 1.365 381 F HN 0.466 nan 8.300 nan 0.000 0.475 382 Y N -1.012 119.191 120.300 -0.163 0.000 2.609 382 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 382 Y C 1.195 177.167 175.900 0.120 0.000 1.058 382 Y CA -0.684 57.353 58.100 -0.104 0.000 1.055 382 Y CB 1.854 40.224 38.460 -0.150 0.000 1.292 382 Y HN 0.773 nan 8.280 nan 0.000 0.476 383 T N -2.972 111.792 114.554 0.350 0.000 3.023 383 T HA 0.199 4.549 4.350 -0.000 0.000 0.266 383 T C 0.394 175.256 174.700 0.270 0.000 1.093 383 T CA 0.959 63.259 62.100 0.332 0.000 1.129 383 T CB -0.259 68.852 68.868 0.404 0.000 0.899 383 T HN 0.643 nan 8.240 nan 0.000 0.491 384 S N -0.999 114.866 115.700 0.275 0.000 2.636 384 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 384 S C 0.300 175.039 174.600 0.231 0.000 1.159 384 S CA -0.928 57.403 58.200 0.218 0.000 0.815 384 S CB 1.904 65.192 63.200 0.147 0.000 1.130 384 S HN 0.019 nan 8.310 nan 0.000 0.471 385 R N 0.199 120.735 120.500 0.060 0.000 2.119 385 R HA -0.035 4.305 4.340 -0.000 0.000 0.246 385 R C 0.226 176.213 176.300 -0.521 0.000 1.146 385 R CA 2.088 57.993 56.100 -0.325 0.000 0.962 385 R CB -0.806 29.140 30.300 -0.590 0.000 0.863 385 R HN 0.777 nan 8.270 nan 0.000 0.442 386 Y N -1.241 119.073 120.300 0.023 0.000 2.699 386 Y HA 0.453 5.003 4.550 -0.000 0.000 0.282 386 Y C 0.837 176.748 175.900 0.019 0.000 1.058 386 Y CA -0.297 57.803 58.100 0.001 0.000 1.194 386 Y CB 0.703 39.146 38.460 -0.029 0.000 1.193 386 Y HN 0.113 nan 8.280 nan 0.000 0.562 387 G N -0.865 108.033 108.800 0.164 0.000 2.641 387 G HA2 0.239 4.199 3.960 -0.000 0.000 0.239 387 G HA3 0.239 4.199 3.960 -0.000 0.000 0.239 387 G C -0.967 174.012 174.900 0.132 0.000 1.402 387 G CA -0.581 44.569 45.100 0.084 0.000 1.046 387 G HN 0.159 nan 8.290 nan 0.000 0.565 388 Y N 0.091 120.507 120.300 0.193 0.000 2.480 388 Y HA 0.306 4.856 4.550 -0.000 0.000 0.338 388 Y C 1.084 177.017 175.900 0.055 0.000 1.220 388 Y CA 0.342 58.538 58.100 0.160 0.000 1.430 388 Y CB 0.785 39.358 38.460 0.189 0.000 1.311 388 Y HN 0.341 nan 8.280 nan 0.000 0.575 392 L N 1.274 122.443 121.223 -0.090 0.000 2.322 392 L HA 0.788 5.128 4.340 -0.000 0.000 0.269 392 L C 0.078 176.973 176.870 0.041 0.000 1.012 392 L CA -0.591 54.291 54.840 0.070 0.000 0.815 392 L CB 1.555 43.725 42.059 0.185 0.000 1.295 392 L HN 0.864 nan 8.230 nan 0.000 0.438 393 R N 2.138 122.743 120.500 0.175 0.000 2.502 393 R HA 0.623 4.963 4.340 -0.000 0.000 0.300 393 R C -1.698 174.775 176.300 0.289 0.000 0.984 393 R CA -0.445 55.680 56.100 0.042 0.000 0.882 393 R CB 2.001 32.204 30.300 -0.161 0.000 1.180 393 R HN 0.673 nan 8.270 nan 0.000 0.444 394 I N 3.470 124.176 120.570 0.226 0.000 2.646 394 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 394 I C -1.585 174.573 176.117 0.068 0.000 1.036 394 I CA -1.048 60.404 61.300 0.254 0.000 1.074 394 I CB 1.683 39.812 38.000 0.214 0.000 1.258 394 I HN 0.681 nan 8.210 nan 0.000 0.430 395 Y N 6.787 127.167 120.300 0.133 0.000 2.376 395 Y HA 0.341 4.891 4.550 -0.000 0.000 0.326 395 Y C 0.696 176.642 175.900 0.077 0.000 0.970 395 Y CA -0.649 57.508 58.100 0.094 0.000 1.248 395 Y CB 1.520 40.060 38.460 0.133 0.000 1.117 395 Y HN 0.471 nan 8.280 nan 0.000 0.476 396 L N 1.485 122.787 121.223 0.131 0.000 2.191 396 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 396 L C 1.343 178.274 176.870 0.102 0.000 1.103 396 L CA 1.446 56.342 54.840 0.093 0.000 0.769 396 L CB -0.020 42.020 42.059 -0.032 0.000 0.908 396 L HN 0.567 nan 8.230 nan 0.000 0.438 397 N N -0.138 118.633 118.700 0.118 0.000 2.275 397 N HA 0.229 4.969 4.740 -0.000 0.000 0.236 397 N C 0.112 175.703 175.510 0.135 0.000 1.154 397 N CA 0.603 53.714 53.050 0.100 0.000 0.866 397 N CB 0.620 39.144 38.487 0.061 0.000 1.093 397 N HN 0.264 nan 8.380 nan 0.000 0.515 398 G N 0.559 109.474 108.800 0.193 0.000 2.733 398 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 398 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 398 G C -1.262 173.651 174.900 0.022 0.000 1.373 398 G CA -0.331 44.857 45.100 0.147 0.000 0.838 398 G HN 0.456 nan 8.290 nan 0.000 0.588 399 D N -0.650 119.672 120.400 -0.129 0.000 2.661 399 D HA 0.755 5.395 4.640 -0.000 0.000 0.228 399 D C 1.011 177.224 176.300 -0.145 0.000 1.183 399 D CA 1.600 55.388 54.000 -0.355 0.000 0.844 399 D CB 1.369 41.525 40.800 -1.075 0.000 1.555 399 D HN 2.040 nan 8.370 nan 0.000 0.453 400 G N 1.020 109.734 108.800 -0.143 0.000 2.583 400 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.292 400 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.292 400 G C 1.229 176.101 174.900 -0.046 0.000 1.203 400 G CA 1.352 46.407 45.100 -0.075 0.000 0.987 400 G HN 1.158 nan 8.290 nan 0.000 0.554 401 T N -1.310 113.219 114.554 -0.041 0.000 3.025 401 T HA 0.262 4.612 4.350 -0.000 0.000 0.270 401 T C 2.022 176.686 174.700 -0.060 0.000 1.126 401 T CA 1.760 63.831 62.100 -0.048 0.000 1.105 401 T CB -0.203 68.629 68.868 -0.061 0.000 0.884 401 T HN 1.845 nan 8.240 nan 0.000 0.522 402 G N 0.221 108.987 108.800 -0.057 0.000 3.277 402 G HA2 0.439 4.399 3.960 -0.000 0.000 0.243 402 G HA3 0.439 4.399 3.960 -0.000 0.000 0.243 402 G C 0.650 175.590 174.900 0.067 0.000 1.107 402 G CA -0.313 44.773 45.100 -0.022 0.000 0.771 402 G HN 0.861 nan 8.290 nan 0.000 0.544 403 R N 0.552 121.066 120.500 0.023 0.000 2.480 403 R HA 0.458 4.798 4.340 -0.000 0.000 0.303 403 R C 1.599 177.933 176.300 0.056 0.000 0.985 403 R CA 0.655 56.772 56.100 0.029 0.000 1.051 403 R CB -1.001 29.299 30.300 -0.000 0.000 0.935 403 R HN 1.505 nan 8.270 nan 0.000 0.410 404 G N 0.910 109.750 108.800 0.066 0.000 2.212 404 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 404 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 404 G C 1.133 176.069 174.900 0.060 0.000 0.978 404 G CA 1.687 46.821 45.100 0.056 0.000 0.632 404 G HN 1.894 nan 8.290 nan 0.000 0.537 405 T N -4.397 110.219 114.554 0.104 0.000 2.964 405 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 405 T C 0.681 175.386 174.700 0.008 0.000 0.982 405 T CA 0.785 62.938 62.100 0.088 0.000 0.959 405 T CB 0.502 69.483 68.868 0.187 0.000 1.141 405 T HN 0.611 nan 8.240 nan 0.000 0.494 406 H N -0.100 118.985 119.070 0.024 0.000 2.894 406 H HA 0.593 5.149 4.556 -0.000 0.000 0.368 406 H C -1.393 173.973 175.328 0.063 0.000 1.181 406 H CA -1.154 54.912 56.048 0.030 0.000 1.146 406 H CB 2.506 32.279 29.762 0.019 0.000 1.839 406 H HN 0.090 nan 8.280 nan 0.000 0.557 407 L N 1.302 122.655 121.223 0.215 0.000 2.305 407 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 407 L C -0.446 176.560 176.870 0.226 0.000 1.085 407 L CA 0.157 55.122 54.840 0.209 0.000 0.813 407 L CB 0.964 43.148 42.059 0.208 0.000 1.157 407 L HN 0.386 nan 8.230 nan 0.000 0.436 408 S N 6.225 122.041 115.700 0.193 0.000 2.454 408 S HA 0.647 5.117 4.470 -0.000 0.000 0.306 408 S C -0.771 173.818 174.600 -0.019 0.000 1.100 408 S CA -0.569 57.659 58.200 0.046 0.000 1.087 408 S CB 1.218 64.484 63.200 0.110 0.000 1.019 408 S HN 0.688 nan 8.310 nan 0.000 0.480 409 L N 3.932 124.920 121.223 -0.391 0.000 2.385 409 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 409 L C -1.911 174.616 176.870 -0.572 0.000 0.990 409 L CA -0.649 53.994 54.840 -0.328 0.000 0.821 409 L CB 1.037 42.774 42.059 -0.537 0.000 1.279 409 L HN 0.605 nan 8.230 nan 0.000 0.412 410 F N 3.317 123.339 119.950 0.120 0.000 2.593 410 F HA 0.464 4.991 4.527 -0.000 0.000 0.320 410 F C -0.525 175.417 175.800 0.236 0.000 1.060 410 F CA -0.671 57.420 58.000 0.152 0.000 0.940 410 F CB 1.850 40.916 39.000 0.110 0.000 1.268 410 F HN 0.227 nan 8.300 nan 0.000 0.475 411 F N 2.096 122.238 119.950 0.320 0.000 2.458 411 F HA 0.782 5.309 4.527 -0.000 0.000 0.336 411 F C -1.281 174.593 175.800 0.123 0.000 1.114 411 F CA -1.081 57.056 58.000 0.228 0.000 0.987 411 F CB 1.123 40.329 39.000 0.343 0.000 1.130 411 F HN 0.142 nan 8.300 nan 0.000 0.458 412 V N 6.923 126.455 119.914 -0.636 0.000 2.531 412 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 412 V C -0.233 175.353 176.094 -0.847 0.000 1.034 412 V CA -0.820 61.145 62.300 -0.557 0.000 0.865 412 V CB 1.349 33.032 31.823 -0.233 0.000 0.995 412 V HN 0.717 nan 8.190 nan 0.000 0.424 416 G N 3.371 112.243 108.800 0.120 0.000 2.412 416 G HA2 0.384 4.344 3.960 -0.000 0.000 0.318 416 G HA3 0.384 4.344 3.960 -0.000 0.000 0.318 416 G C -1.425 173.570 174.900 0.157 0.000 1.146 416 G CA -1.423 43.782 45.100 0.173 0.000 0.882 416 G HN 0.445 nan 8.290 nan 0.000 0.501 417 P HA -0.072 nan 4.420 nan 0.000 0.225 417 P C 0.376 177.749 177.300 0.123 0.000 1.148 417 P CA 0.806 63.978 63.100 0.119 0.000 0.779 417 P CB 0.467 32.238 31.700 0.120 0.000 0.780 418 N N -0.245 118.548 118.700 0.156 0.000 2.282 418 N HA 0.022 4.762 4.740 -0.000 0.000 0.240 418 N C 0.497 176.100 175.510 0.155 0.000 1.182 418 N CA -0.146 52.984 53.050 0.133 0.000 0.874 418 N CB 0.154 38.730 38.487 0.147 0.000 1.126 418 N HN -0.002 nan 8.380 nan 0.000 0.516 419 D N 1.609 122.148 120.400 0.233 0.000 2.221 419 D HA -0.102 4.537 4.640 -0.000 0.000 0.204 419 D C 1.768 178.325 176.300 0.427 0.000 0.982 419 D CA 0.650 54.912 54.000 0.437 0.000 0.857 419 D CB 0.086 41.138 40.800 0.421 0.000 0.934 419 D HN 0.285 nan 8.370 nan 0.000 0.475 420 A N 0.030 122.982 122.820 0.219 0.000 2.121 420 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 420 A C 2.084 179.753 177.584 0.141 0.000 1.154 420 A CA 0.642 52.780 52.037 0.168 0.000 0.679 420 A CB -0.375 18.677 19.000 0.087 0.000 0.795 420 A HN 0.254 nan 8.150 nan 0.000 0.458 421 L N -0.979 120.306 121.223 0.104 0.000 2.590 421 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 421 L C -0.205 176.651 176.870 -0.022 0.000 1.099 421 L CA -0.433 54.425 54.840 0.031 0.000 0.872 421 L CB -0.100 41.955 42.059 -0.006 0.000 1.088 421 L HN 0.173 nan 8.230 nan 0.000 0.479 422 L N -0.285 120.911 121.223 -0.045 0.000 2.416 422 L HA 0.330 4.670 4.340 -0.000 0.000 0.262 422 L C 0.554 177.231 176.870 -0.323 0.000 1.093 422 L CA -0.147 54.501 54.840 -0.321 0.000 0.801 422 L CB 0.449 42.064 42.059 -0.741 0.000 1.191 422 L HN 0.010 nan 8.230 nan 0.000 0.459 423 R N 0.194 120.469 120.500 -0.375 0.000 2.308 423 R HA 0.333 4.673 4.340 -0.000 0.000 0.305 423 R C -1.646 174.453 176.300 -0.335 0.000 1.053 423 R CA -0.211 55.772 56.100 -0.195 0.000 0.957 423 R CB 0.514 30.763 30.300 -0.085 0.000 1.022 423 R HN 0.532 nan 8.270 nan 0.000 0.461 424 W N 4.933 126.340 121.300 0.178 0.000 2.844 424 W HA 0.407 5.067 4.660 -0.000 0.000 0.340 424 W C -1.597 175.005 176.519 0.138 0.000 1.093 424 W CA -1.741 55.724 57.345 0.201 0.000 1.212 424 W CB 1.073 30.643 29.460 0.183 0.000 1.422 424 W HN 0.514 nan 8.180 nan 0.000 0.515 425 P HA 0.139 nan 4.420 nan 0.000 0.274 425 P C -0.882 176.624 177.300 0.343 0.000 1.246 425 P CA -0.350 63.059 63.100 0.515 0.000 0.795 425 P CB 0.856 32.791 31.700 0.390 0.000 1.006 426 F N 2.072 122.201 119.950 0.299 0.000 2.578 426 F HA 0.110 4.637 4.527 -0.000 0.000 0.381 426 F C 0.660 176.376 175.800 -0.141 0.000 1.069 426 F CA 0.395 58.339 58.000 -0.094 0.000 1.231 426 F CB 0.002 39.047 39.000 0.075 0.000 1.086 426 F HN 0.222 nan 8.300 nan 0.000 0.564 427 N N 4.724 122.934 118.700 -0.818 0.000 2.646 427 N HA 0.089 4.829 4.740 -0.000 0.000 0.296 427 N C -1.611 173.488 175.510 -0.684 0.000 1.886 427 N CA -0.274 52.419 53.050 -0.594 0.000 0.855 427 N CB 0.112 38.420 38.487 -0.298 0.000 1.336 427 N HN 0.553 nan 8.380 nan 0.000 0.496 428 Q N 0.307 119.484 119.800 -1.039 0.000 2.309 428 Q HA 0.295 4.635 4.340 -0.000 0.000 0.264 428 Q C -0.280 175.465 176.000 -0.425 0.000 1.008 428 Q CA -0.529 54.882 55.803 -0.653 0.000 0.853 428 Q CB 2.482 30.812 28.738 -0.680 0.000 1.314 428 Q HN 0.204 nan 8.270 nan 0.000 0.448 429 K N 0.901 121.114 120.400 -0.311 0.000 2.382 429 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 429 K C -0.890 175.477 176.600 -0.389 0.000 1.009 429 K CA -0.119 55.977 56.287 -0.319 0.000 0.970 429 K CB 0.556 32.928 32.500 -0.215 0.000 0.934 429 K HN 0.318 nan 8.250 nan 0.000 0.479 430 V N 3.485 123.002 119.914 -0.662 0.000 2.531 430 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 430 V C -0.654 175.082 176.094 -0.597 0.000 1.034 430 V CA -0.831 61.038 62.300 -0.719 0.000 0.865 430 V CB 1.974 33.080 31.823 -1.195 0.000 0.995 430 V HN 0.854 nan 8.190 nan 0.000 0.424 431 T N 6.630 121.021 114.554 -0.271 0.000 2.779 431 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 431 T C -0.205 174.487 174.700 -0.014 0.000 0.987 431 T CA -0.209 61.829 62.100 -0.104 0.000 0.966 431 T CB 0.906 69.749 68.868 -0.041 0.000 0.933 431 T HN 0.333 nan 8.240 nan 0.000 0.442 435 L N 3.509 124.888 121.223 0.261 0.000 2.367 435 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 435 L C 0.142 177.252 176.870 0.400 0.000 1.129 435 L CA -0.232 54.748 54.840 0.233 0.000 0.839 435 L CB 0.638 42.704 42.059 0.011 0.000 1.133 435 L HN 0.657 nan 8.230 nan 0.000 0.453 436 D N 3.029 123.755 120.400 0.542 0.000 2.343 436 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 436 D C 0.589 176.882 176.300 -0.011 0.000 1.187 436 D CA 0.052 54.017 54.000 -0.059 0.000 0.875 436 D CB 1.076 41.707 40.800 -0.281 0.000 1.136 436 D HN 0.452 nan 8.370 nan 0.000 0.469 437 Q N 2.657 122.399 119.800 -0.097 0.000 2.466 437 Q HA 0.008 4.348 4.340 -0.000 0.000 0.210 437 Q C 0.189 176.135 176.000 -0.089 0.000 0.961 437 Q CA 0.326 56.090 55.803 -0.066 0.000 0.953 437 Q CB 0.096 28.815 28.738 -0.032 0.000 1.011 437 Q HN 0.454 nan 8.270 nan 0.000 0.516 438 N N 0.340 118.965 118.700 -0.124 0.000 2.184 438 N HA -0.007 4.732 4.740 -0.000 0.000 0.206 438 N C -0.494 174.947 175.510 -0.114 0.000 1.151 438 N CA -0.075 52.906 53.050 -0.115 0.000 0.878 438 N CB 0.489 38.895 38.487 -0.135 0.000 1.014 438 N HN 0.093 nan 8.380 nan 0.000 0.512 439 N N 0.555 119.193 118.700 -0.103 0.000 2.727 439 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 439 N C 0.225 175.589 175.510 -0.244 0.000 1.048 439 N CA 0.646 53.633 53.050 -0.104 0.000 0.714 439 N CB -0.546 37.935 38.487 -0.009 0.000 0.959 439 N HN 0.362 nan 8.380 nan 0.000 0.544 440 R N -0.242 120.066 120.500 -0.320 0.000 2.144 440 R HA 0.226 4.566 4.340 -0.000 0.000 0.195 440 R C 0.051 176.166 176.300 -0.308 0.000 1.077 440 R CA 0.284 56.229 56.100 -0.258 0.000 1.120 440 R CB 0.377 30.571 30.300 -0.177 0.000 1.060 440 R HN 0.397 nan 8.270 nan 0.000 0.520 441 E N 1.702 121.709 120.200 -0.321 0.000 2.518 441 E HA 0.139 4.489 4.350 -0.000 0.000 0.240 441 E C -1.213 175.351 176.600 -0.061 0.000 0.996 441 E CA -0.385 55.905 56.400 -0.183 0.000 0.768 441 E CB 0.534 30.198 29.700 -0.060 0.000 1.329 441 E HN 0.218 nan 8.360 nan 0.000 0.408 442 H N 1.196 120.332 119.070 0.110 0.000 2.629 442 H HA 0.165 4.721 4.556 -0.000 0.000 0.357 442 H C 0.067 175.486 175.328 0.151 0.000 1.121 442 H CA -0.307 55.856 56.048 0.193 0.000 1.406 442 H CB 1.302 31.141 29.762 0.128 0.000 1.456 442 H HN 0.162 nan 8.280 nan 0.000 0.579 443 V N 4.775 124.839 119.914 0.250 0.000 2.432 443 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 443 V C 0.651 176.773 176.094 0.046 0.000 1.046 443 V CA -0.113 62.150 62.300 -0.061 0.000 0.945 443 V CB 0.489 32.062 31.823 -0.416 0.000 0.992 443 V HN 0.554 nan 8.190 nan 0.000 0.471 444 I N 4.044 124.630 120.570 0.026 0.000 2.619 444 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 444 I C -1.764 174.457 176.117 0.173 0.000 1.100 444 I CA -0.377 61.024 61.300 0.170 0.000 1.043 444 I CB 2.328 40.417 38.000 0.149 0.000 1.239 444 I HN 0.599 nan 8.210 nan 0.000 0.420 445 D N 6.495 127.093 120.400 0.329 0.000 2.575 445 D HA 0.575 5.215 4.640 -0.000 0.000 0.250 445 D C -1.163 175.292 176.300 0.259 0.000 1.279 445 D CA -0.121 54.060 54.000 0.302 0.000 0.925 445 D CB 2.062 43.125 40.800 0.439 0.000 1.261 445 D HN 0.640 nan 8.370 nan 0.000 0.567 446 A N 3.377 126.298 122.820 0.168 0.000 2.260 446 A HA 0.701 5.021 4.320 -0.000 0.000 0.314 446 A C -0.906 176.756 177.584 0.130 0.000 1.257 446 A CA -0.641 51.437 52.037 0.067 0.000 0.871 446 A CB -0.052 18.961 19.000 0.022 0.000 1.166 446 A HN 0.462 nan 8.150 nan 0.000 0.522 447 F N 0.334 120.288 119.950 0.008 0.000 2.588 447 F HA 0.786 5.313 4.527 -0.000 0.000 0.310 447 F C -0.436 175.344 175.800 -0.033 0.000 1.082 447 F CA -1.188 56.815 58.000 0.005 0.000 0.929 447 F CB 1.583 40.608 39.000 0.040 0.000 1.254 447 F HN 0.458 nan 8.300 nan 0.000 0.455 448 R N 2.736 123.337 120.500 0.168 0.000 2.294 448 R HA 0.476 4.816 4.340 -0.000 0.000 0.319 448 R C -2.636 173.746 176.300 0.136 0.000 0.984 448 R CA -1.665 54.450 56.100 0.024 0.000 0.861 448 R CB 1.221 31.511 30.300 -0.016 0.000 1.104 448 R HN 0.430 nan 8.270 nan 0.000 0.451 449 P HA -0.099 nan 4.420 nan 0.000 0.266 449 P C -0.791 176.399 177.300 -0.183 0.000 1.195 449 P CA 0.084 63.005 63.100 -0.298 0.000 0.768 449 P CB 0.514 31.502 31.700 -1.187 0.000 0.838 450 D N 2.983 123.406 120.400 0.039 0.000 2.456 450 D HA 0.024 4.664 4.640 -0.000 0.000 0.219 450 D C 1.006 177.422 176.300 0.194 0.000 1.126 450 D CA -0.242 53.829 54.000 0.117 0.000 0.890 450 D CB 0.564 41.471 40.800 0.178 0.000 1.025 450 D HN -0.062 nan 8.370 nan 0.000 0.511 451 V N 3.539 123.497 119.914 0.073 0.000 2.944 451 V HA -0.254 3.866 4.120 -0.000 0.000 0.265 451 V C 2.378 178.622 176.094 0.250 0.000 1.125 451 V CA 2.382 64.783 62.300 0.168 0.000 1.145 451 V CB -0.899 30.965 31.823 0.068 0.000 0.725 451 V HN 0.716 nan 8.190 nan 0.000 0.510 452 T N -3.715 110.961 114.554 0.204 0.000 3.055 452 T HA -0.006 4.343 4.350 -0.000 0.000 0.265 452 T C 1.130 175.936 174.700 0.176 0.000 1.111 452 T CA 0.798 62.995 62.100 0.161 0.000 1.118 452 T CB -0.045 68.889 68.868 0.110 0.000 0.909 452 T HN 0.387 nan 8.240 nan 0.000 0.501 453 S N 1.701 117.556 115.700 0.259 0.000 2.564 453 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 453 S C 1.639 176.297 174.600 0.096 0.000 1.333 453 S CA -0.089 58.211 58.200 0.166 0.000 1.048 453 S CB 0.785 64.086 63.200 0.169 0.000 0.900 453 S HN 0.559 nan 8.310 nan 0.000 0.505 454 S N 3.557 119.256 115.700 -0.002 0.000 2.469 454 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 454 S C 1.762 176.285 174.600 -0.129 0.000 0.998 454 S CA 1.118 59.298 58.200 -0.033 0.000 0.957 454 S CB -0.500 62.671 63.200 -0.048 0.000 0.764 454 S HN 0.623 nan 8.310 nan 0.000 0.514 455 S N 0.986 116.497 115.700 -0.315 0.000 2.469 455 S HA 0.101 4.571 4.470 -0.000 0.000 0.238 455 S C 0.621 174.847 174.600 -0.622 0.000 0.998 455 S CA 1.006 58.856 58.200 -0.583 0.000 0.957 455 S CB -0.429 62.201 63.200 -0.949 0.000 0.764 455 S HN 0.763 nan 8.310 nan 0.000 0.514 456 F N 0.471 120.522 119.950 0.168 0.000 2.661 456 F HA 0.322 4.849 4.527 -0.000 0.000 0.306 456 F C 0.856 176.856 175.800 0.334 0.000 1.094 456 F CA -0.653 57.519 58.000 0.286 0.000 1.254 456 F CB 0.251 39.458 39.000 0.345 0.000 1.040 456 F HN -0.051 nan 8.300 nan 0.000 0.562 457 Q N 1.218 121.179 119.800 0.268 0.000 2.317 457 Q HA 0.180 4.520 4.340 -0.000 0.000 0.229 457 Q C 0.317 176.269 176.000 -0.081 0.000 0.984 457 Q CA -0.575 55.334 55.803 0.178 0.000 0.911 457 Q CB 0.700 29.471 28.738 0.055 0.000 1.217 457 Q HN 0.264 nan 8.270 nan 0.000 0.501 458 R N 1.655 121.900 120.500 -0.425 0.000 2.502 458 R HA 0.072 4.412 4.340 -0.000 0.000 0.292 458 R C -2.093 173.803 176.300 -0.674 0.000 0.998 458 R CA -0.965 54.351 56.100 -1.306 0.000 1.056 458 R CB -0.164 29.324 30.300 -1.354 0.000 0.939 458 R HN 0.246 nan 8.270 nan 0.000 0.411 459 P HA -0.084 nan 4.420 nan 0.000 0.265 459 P C -0.283 176.871 177.300 -0.242 0.000 1.193 459 P CA -0.063 62.851 63.100 -0.309 0.000 0.765 459 P CB 0.984 32.548 31.700 -0.227 0.000 0.823 460 V N 2.380 122.190 119.914 -0.174 0.000 3.307 460 V HA 0.088 4.208 4.120 -0.000 0.000 0.244 460 V C 0.698 176.727 176.094 -0.109 0.000 1.196 460 V CA 1.010 63.231 62.300 -0.132 0.000 1.132 460 V CB -0.391 31.366 31.823 -0.110 0.000 0.875 460 V HN 0.509 nan 8.190 nan 0.000 0.468 461 N N -0.021 118.611 118.700 -0.113 0.000 2.518 461 N HA 0.340 5.080 4.740 -0.000 0.000 0.284 461 N C -0.660 174.781 175.510 -0.115 0.000 1.230 461 N CA -0.699 52.289 53.050 -0.103 0.000 0.941 461 N CB 0.919 39.348 38.487 -0.097 0.000 1.219 461 N HN 0.124 nan 8.380 nan 0.000 0.560 465 I N 1.394 121.870 120.570 -0.156 0.000 2.648 465 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 465 I C 1.364 177.373 176.117 -0.179 0.000 1.153 465 I CA -0.224 60.984 61.300 -0.152 0.000 1.426 465 I CB -0.530 37.381 38.000 -0.149 0.000 1.381 465 I HN 0.587 nan 8.210 nan 0.000 0.571 466 A N 6.046 128.771 122.820 -0.159 0.000 2.406 466 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 466 A C 0.473 178.027 177.584 -0.050 0.000 1.082 466 A CA -0.131 51.841 52.037 -0.110 0.000 0.786 466 A CB 0.268 19.184 19.000 -0.140 0.000 1.029 466 A HN 0.873 nan 8.150 nan 0.000 0.495 467 S N -0.165 115.619 115.700 0.139 0.000 2.667 467 S HA 0.969 5.439 4.470 -0.000 0.000 0.292 467 S C 0.092 174.903 174.600 0.351 0.000 1.126 467 S CA 0.115 58.422 58.200 0.178 0.000 0.881 467 S CB 1.635 64.905 63.200 0.118 0.000 1.132 467 S HN 2.582 nan 8.310 nan 0.000 0.492 468 G N -0.550 108.271 108.800 0.036 0.000 2.366 468 G HA2 0.199 4.159 3.960 -0.000 0.000 0.190 468 G HA3 0.199 4.159 3.960 -0.000 0.000 0.190 468 G C -1.457 173.251 174.900 -0.320 0.000 1.299 468 G CA -0.082 44.911 45.100 -0.178 0.000 1.056 468 G HN 1.456 nan 8.290 nan 0.000 0.468 469 C N 1.958 120.976 119.300 -0.469 0.000 2.409 469 C HA 0.544 5.004 4.460 -0.000 0.000 0.297 469 C C -1.225 173.510 174.990 -0.425 0.000 1.083 469 C CA -0.781 58.059 59.018 -0.295 0.000 1.515 469 C CB 1.012 28.768 27.740 0.027 0.000 1.869 469 C HN 0.517 nan 8.230 nan 0.000 0.413 470 P HA -0.023 nan 4.420 nan 0.000 0.221 470 P C 0.551 177.770 177.300 -0.134 0.000 1.150 470 P CA 1.188 64.203 63.100 -0.142 0.000 0.800 470 P CB 0.184 31.883 31.700 -0.002 0.000 0.787 471 L N -2.446 118.677 121.223 -0.166 0.000 3.108 471 L HA 0.267 4.607 4.340 -0.000 0.000 0.251 471 L C 1.223 178.091 176.870 -0.003 0.000 1.315 471 L CA -0.415 54.246 54.840 -0.298 0.000 1.048 471 L CB -0.479 41.304 42.059 -0.459 0.000 1.432 471 L HN -0.112 nan 8.230 nan 0.000 0.543 472 F N 0.963 120.866 119.950 -0.079 0.000 2.065 472 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 472 F C 0.985 176.804 175.800 0.031 0.000 1.112 472 F CA 0.781 58.761 58.000 -0.033 0.000 1.212 472 F CB 0.187 39.151 39.000 -0.061 0.000 0.975 472 F HN 0.284 nan 8.300 nan 0.000 0.476 473 C N 2.963 122.291 119.300 0.047 0.000 2.607 473 C HA 0.429 4.889 4.460 -0.000 0.000 0.350 473 C C -2.648 172.329 174.990 -0.023 0.000 1.101 473 C CA -1.924 57.028 59.018 -0.110 0.000 1.282 473 C CB 0.853 28.457 27.740 -0.227 0.000 1.825 473 C HN 0.217 nan 8.230 nan 0.000 0.460 474 P HA 0.026 nan 4.420 nan 0.000 0.265 474 P C 1.037 178.206 177.300 -0.219 0.000 1.193 474 P CA 0.628 63.453 63.100 -0.457 0.000 0.765 474 P CB 0.884 32.339 31.700 -0.409 0.000 0.823 475 V N 3.113 122.919 119.914 -0.180 0.000 2.370 475 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 475 V C 2.720 178.794 176.094 -0.033 0.000 1.068 475 V CA 2.914 65.181 62.300 -0.055 0.000 1.061 475 V CB -1.559 30.247 31.823 -0.029 0.000 0.656 475 V HN 0.729 nan 8.190 nan 0.000 0.455 476 S N -1.132 114.531 115.700 -0.062 0.000 2.400 476 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 476 S C 1.173 175.772 174.600 -0.002 0.000 1.025 476 S CA 0.973 59.157 58.200 -0.027 0.000 0.993 476 S CB -0.288 62.888 63.200 -0.039 0.000 0.808 476 S HN 0.633 nan 8.310 nan 0.000 0.478 480 A N -0.137 122.737 122.820 0.090 0.000 2.431 480 A HA 0.374 4.694 4.320 -0.000 0.000 0.685 480 A C 0.768 178.380 177.584 0.046 0.000 0.138 480 A CA 0.863 52.935 52.037 0.058 0.000 0.032 480 A CB -1.561 17.466 19.000 0.044 0.000 3.968 480 A HN 1.380 nan 8.150 nan 0.000 0.547 481 K N 0.030 120.450 120.400 0.034 0.000 3.583 481 K HA -0.221 4.099 4.320 -0.000 0.000 0.287 481 K C 0.251 176.861 176.600 0.016 0.000 1.269 481 K CA 3.037 59.337 56.287 0.022 0.000 0.998 481 K CB -2.681 29.831 32.500 0.019 0.000 1.284 481 K HN 2.855 nan 8.250 nan 0.000 0.472 482 N N -2.052 116.665 118.700 0.028 0.000 2.647 482 N HA 0.478 5.218 4.740 -0.000 0.000 0.266 482 N C 0.521 176.011 175.510 -0.034 0.000 1.373 482 N CA -0.194 52.858 53.050 0.005 0.000 0.807 482 N CB 1.258 39.767 38.487 0.036 0.000 1.513 482 N HN 0.097 nan 8.380 nan 0.000 0.505 483 S N -0.496 115.116 115.700 -0.146 0.000 2.520 483 S HA -0.123 4.347 4.470 -0.000 0.000 0.249 483 S C 0.926 175.334 174.600 -0.320 0.000 0.983 483 S CA 1.057 59.104 58.200 -0.255 0.000 0.958 483 S CB -0.728 62.267 63.200 -0.341 0.000 0.750 483 S HN 0.516 nan 8.310 nan 0.000 0.527 484 Y N 0.730 121.003 120.300 -0.047 0.000 2.286 484 Y HA 0.123 4.673 4.550 -0.000 0.000 0.293 484 Y C 1.035 176.852 175.900 -0.140 0.000 1.124 484 Y CA 0.078 58.141 58.100 -0.062 0.000 1.178 484 Y CB -0.075 38.343 38.460 -0.070 0.000 1.010 484 Y HN 0.020 nan 8.280 nan 0.000 0.536 485 V N 2.061 121.939 119.914 -0.060 0.000 2.407 485 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 485 V C -0.215 175.834 176.094 -0.075 0.000 1.037 485 V CA -0.740 61.439 62.300 -0.202 0.000 0.900 485 V CB 1.234 32.893 31.823 -0.273 0.000 0.983 485 V HN 0.136 nan 8.190 nan 0.000 0.459 486 R N 3.355 123.827 120.500 -0.047 0.000 2.522 486 R HA 0.318 4.658 4.340 -0.000 0.000 0.283 486 R C -0.959 175.352 176.300 0.019 0.000 1.074 486 R CA -0.467 55.632 56.100 -0.001 0.000 0.925 486 R CB 1.225 31.533 30.300 0.013 0.000 1.205 486 R HN 0.812 nan 8.270 nan 0.000 0.436 487 D N 3.233 123.646 120.400 0.023 0.000 2.723 487 D HA -0.209 4.431 4.640 -0.000 0.000 0.236 487 D C -0.465 175.853 176.300 0.030 0.000 1.138 487 D CA 1.889 55.907 54.000 0.029 0.000 0.676 487 D CB -0.627 40.195 40.800 0.036 0.000 1.069 487 D HN 0.950 nan 8.370 nan 0.000 0.430 488 D N -1.871 118.555 120.400 0.042 0.000 2.772 488 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 488 D C -0.548 175.789 176.300 0.060 0.000 1.143 488 D CA 1.516 55.566 54.000 0.084 0.000 0.700 488 D CB -0.777 40.068 40.800 0.075 0.000 1.076 488 D HN 0.696 nan 8.370 nan 0.000 0.430 489 A N -0.297 122.503 122.820 -0.033 0.000 2.572 489 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 489 A C -0.311 177.117 177.584 -0.260 0.000 1.072 489 A CA -0.484 51.466 52.037 -0.145 0.000 0.691 489 A CB 1.331 20.225 19.000 -0.177 0.000 1.291 489 A HN 0.653 nan 8.150 nan 0.000 0.404 490 I N -2.437 117.901 120.570 -0.387 0.000 2.934 490 I HA 0.878 5.048 4.170 -0.000 0.000 0.306 490 I C -1.646 174.209 176.117 -0.437 0.000 1.110 490 I CA -1.005 60.103 61.300 -0.320 0.000 1.019 490 I CB 2.187 39.956 38.000 -0.385 0.000 1.227 490 I HN 0.410 nan 8.210 nan 0.000 0.434 491 F N 4.642 124.533 119.950 -0.098 0.000 2.449 491 F HA 0.569 5.095 4.527 -0.000 0.000 0.342 491 F C -0.203 175.576 175.800 -0.036 0.000 1.127 491 F CA -0.684 57.270 58.000 -0.078 0.000 0.975 491 F CB 1.729 40.693 39.000 -0.060 0.000 1.146 491 F HN 0.183 nan 8.300 nan 0.000 0.444 492 I N 3.559 124.187 120.570 0.097 0.000 2.392 492 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 492 I C -0.316 175.896 176.117 0.158 0.000 0.985 492 I CA -0.749 60.636 61.300 0.142 0.000 1.221 492 I CB 1.771 39.885 38.000 0.190 0.000 1.366 492 I HN 0.570 nan 8.210 nan 0.000 0.467 493 K N 4.412 124.884 120.400 0.119 0.000 2.371 493 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 493 K C -1.410 175.235 176.600 0.074 0.000 0.934 493 K CA -0.529 55.794 56.287 0.060 0.000 0.798 493 K CB 2.462 34.961 32.500 -0.002 0.000 1.204 493 K HN 0.742 nan 8.250 nan 0.000 0.427 494 A N 4.529 127.380 122.820 0.052 0.000 2.371 494 A HA 0.705 5.025 4.320 -0.000 0.000 0.311 494 A C -1.090 176.507 177.584 0.022 0.000 1.068 494 A CA -0.816 51.259 52.037 0.063 0.000 0.744 494 A CB 0.669 19.750 19.000 0.135 0.000 1.239 494 A HN 0.700 nan 8.150 nan 0.000 0.435 495 I N 2.715 123.301 120.570 0.026 0.000 2.468 495 I HA 0.259 4.428 4.170 -0.000 0.000 0.284 495 I C -0.879 175.246 176.117 0.012 0.000 1.038 495 I CA -0.721 60.593 61.300 0.024 0.000 1.083 495 I CB 2.006 40.008 38.000 0.002 0.000 1.223 495 I HN 0.301 nan 8.210 nan 0.000 0.443 496 V N 5.108 125.075 119.914 0.089 0.000 2.368 496 V HA 0.100 4.220 4.120 -0.000 0.000 0.266 496 V C 0.417 176.530 176.094 0.032 0.000 1.045 496 V CA -0.431 61.912 62.300 0.071 0.000 0.899 496 V CB 1.202 33.174 31.823 0.247 0.000 1.006 496 V HN 0.686 nan 8.190 nan 0.000 0.470 497 D N 4.693 125.064 120.400 -0.048 0.000 2.401 497 D HA 0.063 4.703 4.640 -0.000 0.000 0.254 497 D C 0.695 176.969 176.300 -0.044 0.000 1.192 497 D CA -0.075 53.894 54.000 -0.051 0.000 0.885 497 D CB 1.229 41.975 40.800 -0.091 0.000 1.147 497 D HN 0.511 nan 8.370 nan 0.000 0.478 498 L N 3.193 124.412 121.223 -0.006 0.000 2.611 498 L HA 0.058 4.398 4.340 -0.000 0.000 0.229 498 L C 0.993 177.852 176.870 -0.017 0.000 1.137 498 L CA -0.078 54.766 54.840 0.008 0.000 0.901 498 L CB -0.218 41.869 42.059 0.047 0.000 1.098 498 L HN 0.276 nan 8.230 nan 0.000 0.456 499 T N 1.227 115.757 114.554 -0.040 0.000 2.831 499 T HA 0.244 4.594 4.350 -0.000 0.000 0.291 499 T C 1.248 175.915 174.700 -0.054 0.000 0.981 499 T CA 1.128 63.203 62.100 -0.043 0.000 1.174 499 T CB 0.748 69.585 68.868 -0.052 0.000 0.929 499 T HN 0.644 nan 8.240 nan 0.000 0.532 500 G N 2.662 111.440 108.800 -0.037 0.000 2.213 500 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 500 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 500 G C 0.068 174.951 174.900 -0.028 0.000 0.992 500 G CA -0.304 44.772 45.100 -0.040 0.000 0.632 500 G HN 0.629 nan 8.290 nan 0.000 0.511 501 L N 0.000 121.215 121.223 -0.014 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.842 54.840 0.004 0.000 0.813 501 L CB 0.000 42.081 42.059 0.037 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502