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 1d0a_1_E DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.587 177.584 0.005 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.087 119.690 119.600 0.005 0.000 2.073 335 M HA 0.322 4.802 4.480 -0.000 0.000 0.258 335 M C 2.382 178.687 176.300 0.009 0.000 1.070 335 M CA 3.206 58.510 55.300 0.007 0.000 1.103 335 M CB -2.008 30.596 32.600 0.007 0.000 1.321 335 M HN 1.588 nan 8.290 nan 0.000 0.405 336 A N 0.034 122.859 122.820 0.008 0.000 2.030 336 A HA 0.282 4.602 4.320 -0.000 0.000 0.215 336 A C 1.966 179.556 177.584 0.010 0.000 1.164 336 A CA 1.586 53.630 52.037 0.010 0.000 0.697 336 A CB -1.650 17.356 19.000 0.010 0.000 0.827 336 A HN 0.846 nan 8.150 nan 0.000 0.457 337 D N -0.017 120.387 120.400 0.007 0.000 2.182 337 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 337 D C 1.864 178.169 176.300 0.007 0.000 0.986 337 D CA 1.724 55.727 54.000 0.004 0.000 0.847 337 D CB -0.372 40.429 40.800 0.001 0.000 0.942 337 D HN 0.351 nan 8.370 nan 0.000 0.467 338 L N 0.201 121.430 121.223 0.010 0.000 2.209 338 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 338 L C 2.827 179.708 176.870 0.017 0.000 1.094 338 L CA 2.360 57.207 54.840 0.013 0.000 0.790 338 L CB -0.561 41.505 42.059 0.012 0.000 0.932 338 L HN 0.353 nan 8.230 nan 0.000 0.447 339 E N -0.680 119.530 120.200 0.018 0.000 2.153 339 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 339 E C 2.081 178.697 176.600 0.026 0.000 0.988 339 E CA 1.696 58.109 56.400 0.022 0.000 0.811 339 E CB -1.192 28.520 29.700 0.021 0.000 0.746 339 E HN 0.723 nan 8.360 nan 0.000 0.466 340 Q N -0.252 119.560 119.800 0.021 0.000 2.119 340 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 340 Q C 2.640 178.654 176.000 0.024 0.000 0.972 340 Q CA 2.878 58.695 55.803 0.022 0.000 0.847 340 Q CB -1.259 27.486 28.738 0.013 0.000 0.903 340 Q HN 0.862 nan 8.270 nan 0.000 0.433 341 K N 0.161 120.574 120.400 0.022 0.000 2.063 341 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 341 K C 2.436 179.059 176.600 0.038 0.000 1.048 341 K CA 1.499 57.802 56.287 0.027 0.000 0.928 341 K CB -1.229 31.285 32.500 0.023 0.000 0.713 341 K HN 0.482 nan 8.250 nan 0.000 0.442 342 V N 1.197 121.134 119.914 0.037 0.000 2.343 342 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 342 V C 2.495 178.622 176.094 0.055 0.000 1.051 342 V CA 1.403 63.730 62.300 0.044 0.000 1.036 342 V CB -0.401 31.445 31.823 0.038 0.000 0.654 342 V HN 0.465 nan 8.190 nan 0.000 0.451 343 L N 0.312 121.568 121.223 0.053 0.000 2.056 343 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 343 L C 2.935 179.851 176.870 0.076 0.000 1.078 343 L CA 2.468 57.347 54.840 0.066 0.000 0.749 343 L CB -1.912 40.185 42.059 0.064 0.000 0.901 343 L HN 0.573 nan 8.230 nan 0.000 0.433 344 E N 0.049 120.287 120.200 0.062 0.000 2.017 344 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 344 E C 2.100 178.753 176.600 0.090 0.000 0.997 344 E CA 1.914 58.350 56.400 0.061 0.000 0.804 344 E CB -0.722 28.999 29.700 0.035 0.000 0.757 344 E HN 0.518 nan 8.360 nan 0.000 0.448 345 M N -0.284 119.371 119.600 0.092 0.000 2.149 345 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 345 M C 2.473 178.848 176.300 0.125 0.000 1.064 345 M CA 2.068 57.436 55.300 0.115 0.000 1.102 345 M CB -0.216 32.439 32.600 0.091 0.000 1.369 345 M HN 0.484 nan 8.290 nan 0.000 0.408 346 E N 0.392 120.656 120.200 0.107 0.000 2.110 346 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 346 E C 1.839 178.519 176.600 0.134 0.000 0.988 346 E CA 1.349 57.813 56.400 0.108 0.000 0.804 346 E CB 0.071 29.825 29.700 0.090 0.000 0.745 346 E HN 0.523 nan 8.360 nan 0.000 0.458 347 A N 0.668 123.582 122.820 0.156 0.000 2.132 347 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 347 A C 1.121 178.875 177.584 0.283 0.000 1.154 347 A CA 0.392 52.563 52.037 0.223 0.000 0.753 347 A CB -0.100 19.052 19.000 0.254 0.000 0.826 347 A HN 0.291 nan 8.150 nan 0.000 0.469 348 S N 0.933 116.748 115.700 0.192 0.000 2.549 348 S HA 0.382 4.852 4.470 -0.000 0.000 0.286 348 S C 0.234 174.903 174.600 0.115 0.000 1.314 348 S CA 0.330 58.606 58.200 0.127 0.000 1.062 348 S CB 0.260 63.523 63.200 0.106 0.000 0.865 348 S HN 0.778 nan 8.310 nan 0.000 0.498 349 T N -0.233 114.349 114.554 0.048 0.000 2.916 349 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 349 T C -0.909 173.736 174.700 -0.091 0.000 1.055 349 T CA -0.781 61.384 62.100 0.109 0.000 1.009 349 T CB 0.971 69.975 68.868 0.226 0.000 1.118 349 T HN 0.614 nan 8.240 nan 0.000 0.497 350 Y N 0.431 120.863 120.300 0.220 0.000 2.698 350 Y HA 0.278 4.828 4.550 -0.000 0.000 0.261 350 Y C 0.542 176.545 175.900 0.173 0.000 1.104 350 Y CA -0.933 57.283 58.100 0.192 0.000 1.145 350 Y CB 0.489 38.971 38.460 0.037 0.000 1.191 350 Y HN 0.811 nan 8.280 nan 0.000 0.564 351 D N -2.256 118.310 120.400 0.277 0.000 2.563 351 D HA 0.247 4.887 4.640 -0.000 0.000 0.237 351 D C 1.618 178.048 176.300 0.217 0.000 1.282 351 D CA 0.268 54.398 54.000 0.216 0.000 0.816 351 D CB 0.245 41.142 40.800 0.162 0.000 1.066 351 D HN 0.247 nan 8.370 nan 0.000 0.501 352 G N -0.261 108.719 108.800 0.300 0.000 2.184 352 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 352 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 352 G C 0.028 175.084 174.900 0.259 0.000 0.975 352 G CA 0.458 45.766 45.100 0.347 0.000 0.642 352 G HN 0.432 nan 8.290 nan 0.000 0.536 353 V N 0.565 120.572 119.914 0.155 0.000 2.417 353 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 353 V C -0.531 175.550 176.094 -0.022 0.000 1.024 353 V CA -0.726 61.600 62.300 0.043 0.000 0.861 353 V CB 1.659 33.508 31.823 0.043 0.000 0.985 353 V HN 0.405 nan 8.190 nan 0.000 0.436 354 F N 5.805 125.516 119.950 -0.399 0.000 2.561 354 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 354 F C -0.828 174.837 175.800 -0.225 0.000 1.126 354 F CA -0.870 56.838 58.000 -0.487 0.000 0.918 354 F CB 1.511 39.738 39.000 -1.289 0.000 1.199 354 F HN 0.333 nan 8.300 nan 0.000 0.444 355 I N 5.277 125.428 120.570 -0.699 0.000 2.389 355 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 355 I C -1.609 174.138 176.117 -0.615 0.000 0.999 355 I CA -0.658 60.386 61.300 -0.426 0.000 1.129 355 I CB 1.333 39.237 38.000 -0.159 0.000 1.288 355 I HN 0.607 nan 8.210 nan 0.000 0.444 356 W N 8.729 129.704 121.300 -0.542 0.000 2.294 356 W HA 0.375 5.035 4.660 -0.000 0.000 0.314 356 W C -0.484 175.926 176.519 -0.181 0.000 1.044 356 W CA -1.474 55.652 57.345 -0.366 0.000 1.284 356 W CB 0.918 30.325 29.460 -0.088 0.000 1.231 356 W HN 0.322 nan 8.180 nan 0.000 0.419 357 K N 7.114 127.473 120.400 -0.067 0.000 2.248 357 K HA 0.398 4.718 4.320 -0.000 0.000 0.281 357 K C -0.718 175.608 176.600 -0.458 0.000 1.054 357 K CA -0.380 55.616 56.287 -0.486 0.000 0.903 357 K CB 0.441 32.677 32.500 -0.440 0.000 1.077 357 K HN 0.554 nan 8.250 nan 0.000 0.474 358 I N 3.802 124.007 120.570 -0.609 0.000 2.337 358 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 358 I C -0.134 175.824 176.117 -0.264 0.000 1.041 358 I CA -0.418 60.610 61.300 -0.454 0.000 1.199 358 I CB 1.611 39.275 38.000 -0.559 0.000 1.370 358 I HN 0.550 nan 8.210 nan 0.000 0.470 359 S N 3.604 119.210 115.700 -0.158 0.000 2.669 359 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 359 S C 0.136 174.728 174.600 -0.013 0.000 1.225 359 S CA -0.404 57.745 58.200 -0.085 0.000 0.991 359 S CB 0.693 63.857 63.200 -0.060 0.000 0.987 359 S HN 0.708 nan 8.310 nan 0.000 0.552 360 D N -0.026 120.382 120.400 0.014 0.000 2.723 360 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 360 D C 0.178 176.498 176.300 0.034 0.000 1.138 360 D CA 0.343 54.355 54.000 0.021 0.000 0.676 360 D CB -1.317 39.483 40.800 0.000 0.000 1.069 360 D HN 0.464 nan 8.370 nan 0.000 0.430 361 F N 0.056 119.957 119.950 -0.081 0.000 2.065 361 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 361 F C 0.236 176.005 175.800 -0.053 0.000 1.112 361 F CA 2.344 60.294 58.000 -0.083 0.000 1.212 361 F CB -1.485 37.464 39.000 -0.085 0.000 0.975 361 F HN 0.224 nan 8.300 nan 0.000 0.476 362 P HA -0.289 nan 4.420 nan 0.000 0.215 362 P C 1.946 179.113 177.300 -0.222 0.000 1.163 362 P CA 3.017 66.001 63.100 -0.192 0.000 0.894 362 P CB -0.545 31.135 31.700 -0.033 0.000 0.791 363 R N -0.450 119.970 120.500 -0.133 0.000 2.091 363 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 363 R C 2.517 178.733 176.300 -0.139 0.000 1.136 363 R CA 2.222 58.257 56.100 -0.108 0.000 0.959 363 R CB -0.532 29.731 30.300 -0.061 0.000 0.856 363 R HN 0.261 nan 8.270 nan 0.000 0.437 364 K N -0.300 119.998 120.400 -0.170 0.000 2.148 364 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 364 K C 2.276 178.735 176.600 -0.234 0.000 1.050 364 K CA 0.654 56.843 56.287 -0.164 0.000 0.942 364 K CB -0.092 32.329 32.500 -0.131 0.000 0.724 364 K HN 0.056 nan 8.250 nan 0.000 0.446 365 R N 1.123 121.380 120.500 -0.406 0.000 2.075 365 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 365 R C 2.068 178.233 176.300 -0.225 0.000 1.126 365 R CA 1.391 57.233 56.100 -0.431 0.000 0.963 365 R CB -0.043 29.809 30.300 -0.746 0.000 0.858 365 R HN 0.230 nan 8.270 nan 0.000 0.435 366 Q N 0.715 120.403 119.800 -0.188 0.000 2.084 366 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 366 Q C 1.878 177.830 176.000 -0.081 0.000 0.978 366 Q CA 1.491 57.227 55.803 -0.111 0.000 0.844 366 Q CB -0.161 28.523 28.738 -0.090 0.000 0.898 366 Q HN 0.496 nan 8.270 nan 0.000 0.426 367 E N 0.267 120.417 120.200 -0.083 0.000 2.209 367 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 367 E C 1.743 178.312 176.600 -0.051 0.000 0.993 367 E CA 0.921 57.285 56.400 -0.059 0.000 0.819 367 E CB -0.030 29.636 29.700 -0.058 0.000 0.745 367 E HN 0.313 nan 8.360 nan 0.000 0.477 368 A N 0.723 123.505 122.820 -0.063 0.000 1.878 368 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 368 A C 2.460 180.036 177.584 -0.014 0.000 1.192 368 A CA 0.561 52.577 52.037 -0.035 0.000 0.619 368 A CB -0.409 18.569 19.000 -0.036 0.000 0.837 368 A HN 0.102 nan 8.150 nan 0.000 0.446 369 V N 0.165 120.062 119.914 -0.029 0.000 2.407 369 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 369 V C 2.908 178.996 176.094 -0.011 0.000 1.055 369 V CA 1.891 64.181 62.300 -0.016 0.000 1.049 369 V CB -1.046 30.759 31.823 -0.029 0.000 0.662 369 V HN 0.579 nan 8.190 nan 0.000 0.455 370 A N -0.746 122.062 122.820 -0.020 0.000 2.168 370 A HA 0.292 4.612 4.320 -0.000 0.000 0.215 370 A C 2.125 179.704 177.584 -0.007 0.000 1.152 370 A CA 1.277 53.306 52.037 -0.014 0.000 0.716 370 A CB -0.557 18.431 19.000 -0.021 0.000 0.794 370 A HN 1.215 nan 8.150 nan 0.000 0.465 371 G N -1.063 107.735 108.800 -0.004 0.000 2.179 371 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 371 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 371 G C 1.059 175.956 174.900 -0.005 0.000 0.977 371 G CA 0.858 45.961 45.100 0.004 0.000 0.641 371 G HN 0.563 nan 8.290 nan 0.000 0.533 372 R N -0.401 120.090 120.500 -0.014 0.000 2.062 372 R HA 0.224 4.564 4.340 -0.000 0.000 0.231 372 R C 0.746 177.032 176.300 -0.024 0.000 1.136 372 R CA 1.463 57.553 56.100 -0.017 0.000 0.948 372 R CB -0.038 30.250 30.300 -0.019 0.000 0.845 372 R HN 0.437 nan 8.270 nan 0.000 0.430 373 I N 1.673 122.222 120.570 -0.035 0.000 2.621 373 I HA 0.150 4.320 4.170 -0.000 0.000 0.276 373 I C -1.788 174.285 176.117 -0.074 0.000 1.118 373 I CA -1.858 59.411 61.300 -0.052 0.000 1.159 373 I CB 1.837 39.808 38.000 -0.049 0.000 1.357 373 I HN -0.004 nan 8.210 nan 0.000 0.513 374 P HA -0.065 nan 4.420 nan 0.000 0.216 374 P C 0.417 177.567 177.300 -0.250 0.000 1.150 374 P CA 1.031 64.089 63.100 -0.069 0.000 0.837 374 P CB 0.724 32.428 31.700 0.006 0.000 0.786 375 A N -0.853 121.713 122.820 -0.423 0.000 2.527 375 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 375 A C -0.923 176.424 177.584 -0.396 0.000 1.117 375 A CA -0.757 50.883 52.037 -0.662 0.000 0.723 375 A CB 1.288 19.493 19.000 -1.325 0.000 1.313 375 A HN -0.035 nan 8.150 nan 0.000 0.411 376 I N 0.205 120.596 120.570 -0.299 0.000 2.582 376 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 376 I C -1.346 174.749 176.117 -0.037 0.000 1.066 376 I CA -0.232 61.026 61.300 -0.070 0.000 1.053 376 I CB 2.095 40.187 38.000 0.154 0.000 1.241 376 I HN 0.590 nan 8.210 nan 0.000 0.421 377 F N 2.876 122.870 119.950 0.074 0.000 2.397 377 F HA 0.421 4.948 4.527 -0.000 0.000 0.331 377 F C 0.981 176.664 175.800 -0.196 0.000 1.090 377 F CA -0.314 57.646 58.000 -0.068 0.000 1.065 377 F CB 1.836 40.763 39.000 -0.120 0.000 1.184 377 F HN 0.477 nan 8.300 nan 0.000 0.499 378 S N 2.169 117.584 115.700 -0.475 0.000 2.693 378 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 378 S C -2.734 171.602 174.600 -0.439 0.000 1.192 378 S CA -1.465 56.117 58.200 -1.029 0.000 0.994 378 S CB 1.362 63.423 63.200 -1.898 0.000 1.012 378 S HN 0.243 nan 8.310 nan 0.000 0.550 379 P HA 0.383 nan 4.420 nan 0.000 0.273 379 P C -0.844 176.229 177.300 -0.379 0.000 1.250 379 P CA -0.379 62.614 63.100 -0.179 0.000 0.793 379 P CB 0.211 31.930 31.700 0.031 0.000 1.011 380 A N 1.127 123.741 122.820 -0.344 0.000 2.322 380 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 380 A C -0.442 176.822 177.584 -0.534 0.000 1.094 380 A CA -0.034 51.689 52.037 -0.523 0.000 0.807 380 A CB -0.484 18.212 19.000 -0.507 0.000 1.047 380 A HN 0.559 nan 8.150 nan 0.000 0.487 381 F N -1.167 118.244 119.950 -0.897 0.000 2.662 381 F HA 0.832 5.359 4.527 -0.000 0.000 0.312 381 F C -1.614 173.736 175.800 -0.749 0.000 1.113 381 F CA -1.360 56.219 58.000 -0.702 0.000 0.951 381 F CB 1.094 39.717 39.000 -0.628 0.000 1.344 381 F HN 0.471 nan 8.300 nan 0.000 0.462 382 Y N -0.710 119.467 120.300 -0.205 0.000 2.605 382 Y HA 0.454 5.004 4.550 -0.000 0.000 0.343 382 Y C 1.280 177.252 175.900 0.120 0.000 1.036 382 Y CA -0.617 57.413 58.100 -0.117 0.000 1.065 382 Y CB 1.939 40.338 38.460 -0.102 0.000 1.288 382 Y HN 0.775 nan 8.280 nan 0.000 0.481 383 T N -3.021 111.742 114.554 0.349 0.000 3.023 383 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 383 T C 0.432 175.306 174.700 0.290 0.000 1.093 383 T CA 0.932 63.235 62.100 0.338 0.000 1.129 383 T CB -0.253 68.858 68.868 0.405 0.000 0.899 383 T HN 0.625 nan 8.240 nan 0.000 0.491 384 S N -0.904 114.978 115.700 0.303 0.000 2.661 384 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 384 S C 0.319 175.060 174.600 0.235 0.000 1.162 384 S CA -0.939 57.403 58.200 0.237 0.000 0.817 384 S CB 1.853 65.151 63.200 0.163 0.000 1.141 384 S HN 0.003 nan 8.310 nan 0.000 0.477 385 R N -0.015 120.496 120.500 0.018 0.000 2.117 385 R HA 0.035 4.375 4.340 -0.000 0.000 0.243 385 R C 0.162 176.085 176.300 -0.628 0.000 1.143 385 R CA 1.945 57.783 56.100 -0.436 0.000 0.968 385 R CB -0.729 29.205 30.300 -0.611 0.000 0.863 385 R HN 0.761 nan 8.270 nan 0.000 0.444 386 Y N -1.415 118.882 120.300 -0.006 0.000 2.672 386 Y HA 0.455 5.005 4.550 -0.000 0.000 0.272 386 Y C 0.776 176.691 175.900 0.025 0.000 1.055 386 Y CA -0.292 57.801 58.100 -0.012 0.000 1.151 386 Y CB 0.756 39.193 38.460 -0.039 0.000 1.190 386 Y HN 0.086 nan 8.280 nan 0.000 0.574 387 G N -0.979 107.929 108.800 0.181 0.000 2.606 387 G HA2 0.248 4.208 3.960 -0.000 0.000 0.262 387 G HA3 0.248 4.208 3.960 -0.000 0.000 0.262 387 G C -1.007 173.992 174.900 0.164 0.000 1.394 387 G CA -0.627 44.544 45.100 0.118 0.000 1.044 387 G HN 0.151 nan 8.290 nan 0.000 0.553 388 Y N 0.034 120.452 120.300 0.197 0.000 2.597 388 Y HA 0.190 4.740 4.550 -0.000 0.000 0.336 388 Y C 1.053 176.977 175.900 0.039 0.000 1.216 388 Y CA 0.550 58.741 58.100 0.151 0.000 1.463 388 Y CB 0.662 39.227 38.460 0.174 0.000 1.303 388 Y HN 0.227 nan 8.280 nan 0.000 0.576 389 K N 4.385 124.824 120.400 0.065 0.000 2.213 389 K HA 0.589 4.909 4.320 -0.000 0.000 0.270 389 K C -1.229 175.035 176.600 -0.561 0.000 1.002 389 K CA -0.338 55.690 56.287 -0.432 0.000 0.868 389 K CB 0.498 32.847 32.500 -0.251 0.000 1.093 389 K HN 0.742 nan 8.250 nan 0.000 0.454 390 M N 2.944 121.979 119.600 -0.942 0.000 2.631 390 M HA 0.493 4.973 4.480 -0.000 0.000 0.288 390 M C -0.920 174.722 176.300 -1.097 0.000 1.260 390 M CA -0.924 53.742 55.300 -1.057 0.000 0.842 390 M CB 2.073 33.951 32.600 -1.202 0.000 1.743 390 M HN 0.892 nan 8.290 nan 0.000 0.461 391 C N -0.535 118.277 119.300 -0.813 0.000 3.320 391 C HA 0.854 5.314 4.460 -0.000 0.000 0.335 391 C C -1.702 173.142 174.990 -0.244 0.000 1.430 391 C CA -1.091 57.641 59.018 -0.477 0.000 1.271 391 C CB 0.803 28.295 27.740 -0.414 0.000 1.609 391 C HN 0.947 nan 8.230 nan 0.000 0.457 392 L N 1.115 122.264 121.223 -0.125 0.000 2.319 392 L HA 0.767 5.106 4.340 -0.000 0.000 0.267 392 L C -0.080 176.820 176.870 0.050 0.000 1.011 392 L CA -0.626 54.238 54.840 0.040 0.000 0.818 392 L CB 1.608 43.755 42.059 0.147 0.000 1.316 392 L HN 0.857 nan 8.230 nan 0.000 0.432 393 R N 1.810 122.427 120.500 0.194 0.000 2.538 393 R HA 0.626 4.966 4.340 -0.000 0.000 0.292 393 R C -1.755 174.738 176.300 0.322 0.000 1.008 393 R CA -0.462 55.700 56.100 0.102 0.000 0.896 393 R CB 2.162 32.401 30.300 -0.102 0.000 1.187 393 R HN 0.655 nan 8.270 nan 0.000 0.440 394 I N 3.312 124.050 120.570 0.281 0.000 2.646 394 I HA 0.418 4.588 4.170 -0.000 0.000 0.299 394 I C -1.504 174.704 176.117 0.150 0.000 1.036 394 I CA -1.036 60.455 61.300 0.319 0.000 1.074 394 I CB 1.651 39.816 38.000 0.274 0.000 1.258 394 I HN 0.671 nan 8.210 nan 0.000 0.430 395 Y N 6.944 127.347 120.300 0.171 0.000 2.464 395 Y HA 0.335 4.885 4.550 -0.000 0.000 0.326 395 Y C 0.780 176.741 175.900 0.101 0.000 0.969 395 Y CA -0.651 57.521 58.100 0.120 0.000 1.270 395 Y CB 1.289 39.847 38.460 0.162 0.000 1.103 395 Y HN 0.474 nan 8.280 nan 0.000 0.491 396 L N 1.493 122.805 121.223 0.149 0.000 2.349 396 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 396 L C 1.273 178.211 176.870 0.112 0.000 1.130 396 L CA 1.401 56.309 54.840 0.114 0.000 0.791 396 L CB -0.040 42.020 42.059 0.001 0.000 0.918 396 L HN 0.568 nan 8.230 nan 0.000 0.444 397 N N -0.191 118.588 118.700 0.131 0.000 2.238 397 N HA 0.245 4.985 4.740 -0.000 0.000 0.235 397 N C 0.088 175.687 175.510 0.149 0.000 1.209 397 N CA 0.602 53.717 53.050 0.109 0.000 0.879 397 N CB 0.804 39.330 38.487 0.064 0.000 1.136 397 N HN 0.227 nan 8.380 nan 0.000 0.517 398 G N 0.610 109.540 108.800 0.215 0.000 2.730 398 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 398 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 398 G C -1.351 173.599 174.900 0.082 0.000 1.343 398 G CA -0.360 44.847 45.100 0.178 0.000 0.826 398 G HN 0.455 nan 8.290 nan 0.000 0.582 399 D N -0.498 119.845 120.400 -0.095 0.000 2.732 399 D HA 0.733 5.373 4.640 -0.000 0.000 0.229 399 D C 1.163 177.386 176.300 -0.128 0.000 1.152 399 D CA 1.435 55.231 54.000 -0.339 0.000 0.854 399 D CB 1.362 41.545 40.800 -1.028 0.000 1.590 399 D HN 1.965 nan 8.370 nan 0.000 0.468 400 G N 1.617 110.348 108.800 -0.116 0.000 2.685 400 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.329 400 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.329 400 G C 1.316 176.204 174.900 -0.020 0.000 1.271 400 G CA 1.716 46.784 45.100 -0.053 0.000 1.003 400 G HN 1.145 nan 8.290 nan 0.000 0.549 401 T N -1.283 113.263 114.554 -0.014 0.000 2.946 401 T HA 0.218 4.568 4.350 -0.000 0.000 0.271 401 T C 2.067 176.761 174.700 -0.010 0.000 1.104 401 T CA 1.814 63.905 62.100 -0.015 0.000 1.114 401 T CB -0.270 68.580 68.868 -0.030 0.000 0.867 401 T HN 1.745 nan 8.240 nan 0.000 0.513 402 G N 0.309 109.108 108.800 -0.002 0.000 3.159 402 G HA2 0.437 4.397 3.960 -0.000 0.000 0.232 402 G HA3 0.437 4.397 3.960 -0.000 0.000 0.232 402 G C 0.680 175.649 174.900 0.115 0.000 1.116 402 G CA -0.245 44.890 45.100 0.059 0.000 0.767 402 G HN 0.874 nan 8.290 nan 0.000 0.547 403 R N 0.500 121.036 120.500 0.060 0.000 2.537 403 R HA 0.446 4.786 4.340 -0.000 0.000 0.281 403 R C 1.667 178.011 176.300 0.074 0.000 0.988 403 R CA 0.661 56.797 56.100 0.061 0.000 1.077 403 R CB -0.958 29.361 30.300 0.032 0.000 0.932 403 R HN 1.506 nan 8.270 nan 0.000 0.409 404 G N 0.657 109.501 108.800 0.073 0.000 2.220 404 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 404 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 404 G C 1.119 176.048 174.900 0.048 0.000 0.977 404 G CA 1.898 47.030 45.100 0.054 0.000 0.634 404 G HN 2.009 nan 8.290 nan 0.000 0.539 405 T N -4.935 109.666 114.554 0.080 0.000 2.964 405 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 405 T C 0.652 175.285 174.700 -0.112 0.000 0.982 405 T CA 0.753 62.866 62.100 0.021 0.000 0.959 405 T CB 0.581 69.513 68.868 0.107 0.000 1.141 405 T HN 0.577 nan 8.240 nan 0.000 0.494 406 H N -0.267 118.828 119.070 0.041 0.000 2.907 406 H HA 0.595 5.151 4.556 -0.000 0.000 0.361 406 H C -1.503 173.875 175.328 0.083 0.000 1.194 406 H CA -1.025 55.053 56.048 0.049 0.000 1.152 406 H CB 2.448 32.232 29.762 0.038 0.000 1.867 406 H HN 0.067 nan 8.280 nan 0.000 0.561 407 L N 1.434 122.803 121.223 0.243 0.000 2.265 407 L HA 0.252 4.592 4.340 -0.000 0.000 0.288 407 L C -0.410 176.608 176.870 0.245 0.000 1.058 407 L CA 0.047 55.025 54.840 0.228 0.000 0.809 407 L CB 0.817 43.006 42.059 0.216 0.000 1.179 407 L HN 0.380 nan 8.230 nan 0.000 0.429 408 S N 6.297 122.131 115.700 0.223 0.000 2.462 408 S HA 0.608 5.078 4.470 -0.000 0.000 0.294 408 S C -0.687 173.934 174.600 0.036 0.000 1.144 408 S CA -0.524 57.725 58.200 0.081 0.000 1.088 408 S CB 1.153 64.432 63.200 0.131 0.000 1.009 408 S HN 0.647 nan 8.310 nan 0.000 0.484 409 L N 4.282 125.309 121.223 -0.326 0.000 2.381 409 L HA 0.679 5.019 4.340 -0.000 0.000 0.274 409 L C -1.918 174.669 176.870 -0.473 0.000 0.988 409 L CA -0.678 54.005 54.840 -0.262 0.000 0.824 409 L CB 0.784 42.547 42.059 -0.494 0.000 1.263 409 L HN 0.577 nan 8.230 nan 0.000 0.410 410 F N 3.553 123.593 119.950 0.150 0.000 2.577 410 F HA 0.447 4.974 4.527 -0.000 0.000 0.318 410 F C -0.391 175.561 175.800 0.253 0.000 1.065 410 F CA -0.667 57.443 58.000 0.183 0.000 0.929 410 F CB 1.718 40.801 39.000 0.139 0.000 1.237 410 F HN 0.241 nan 8.300 nan 0.000 0.468 411 F N 1.991 122.148 119.950 0.345 0.000 2.399 411 F HA 0.764 5.291 4.527 -0.000 0.000 0.334 411 F C -0.967 174.895 175.800 0.102 0.000 1.097 411 F CA -0.981 57.173 58.000 0.257 0.000 1.076 411 F CB 1.058 40.328 39.000 0.450 0.000 1.162 411 F HN 0.135 nan 8.300 nan 0.000 0.495 412 V N 6.148 125.606 119.914 -0.759 0.000 2.577 412 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 412 V C -0.896 174.622 176.094 -0.961 0.000 1.042 412 V CA -0.970 60.942 62.300 -0.648 0.000 0.872 412 V CB 1.633 33.274 31.823 -0.303 0.000 0.998 412 V HN 0.593 nan 8.190 nan 0.000 0.423 413 V N 6.223 125.711 119.914 -0.711 0.000 2.406 413 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 413 V C 0.229 176.112 176.094 -0.352 0.000 1.043 413 V CA -0.103 61.866 62.300 -0.551 0.000 0.915 413 V CB 1.175 32.813 31.823 -0.308 0.000 0.988 413 V HN 0.813 nan 8.190 nan 0.000 0.466 414 M N 3.700 123.103 119.600 -0.328 0.000 2.573 414 M HA 0.473 4.953 4.480 -0.000 0.000 0.309 414 M C 0.083 176.308 176.300 -0.126 0.000 1.202 414 M CA -0.689 54.457 55.300 -0.257 0.000 0.975 414 M CB 1.391 33.795 32.600 -0.327 0.000 1.600 414 M HN 0.427 nan 8.290 nan 0.000 0.479 415 K N 1.107 121.435 120.400 -0.120 0.000 2.378 415 K HA 0.306 4.625 4.320 -0.000 0.000 0.288 415 K C -0.297 176.302 176.600 -0.001 0.000 1.057 415 K CA -0.123 56.128 56.287 -0.060 0.000 0.971 415 K CB 0.287 32.736 32.500 -0.085 0.000 0.975 415 K HN 0.828 nan 8.250 nan 0.000 0.475 416 G N 3.833 112.688 108.800 0.091 0.000 2.434 416 G HA2 0.264 4.224 3.960 -0.000 0.000 0.330 416 G HA3 0.264 4.224 3.960 -0.000 0.000 0.330 416 G C -1.603 173.377 174.900 0.134 0.000 1.155 416 G CA -1.377 43.810 45.100 0.146 0.000 0.917 416 G HN 0.549 nan 8.290 nan 0.000 0.493 417 P HA -0.066 nan 4.420 nan 0.000 0.222 417 P C 0.456 177.822 177.300 0.110 0.000 1.147 417 P CA 0.785 63.949 63.100 0.108 0.000 0.790 417 P CB 0.489 32.256 31.700 0.111 0.000 0.780 418 N N -0.266 118.519 118.700 0.141 0.000 2.204 418 N HA 0.011 4.751 4.740 -0.000 0.000 0.219 418 N C 0.584 176.173 175.510 0.133 0.000 1.151 418 N CA -0.115 53.006 53.050 0.119 0.000 0.867 418 N CB 0.099 38.668 38.487 0.136 0.000 1.043 418 N HN -0.010 nan 8.380 nan 0.000 0.516 419 D N 1.887 122.406 120.400 0.198 0.000 2.203 419 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 419 D C 1.819 178.342 176.300 0.373 0.000 0.997 419 D CA 0.863 55.085 54.000 0.370 0.000 0.863 419 D CB 0.006 41.007 40.800 0.334 0.000 0.928 419 D HN 0.284 nan 8.370 nan 0.000 0.458 420 A N 0.040 122.976 122.820 0.193 0.000 2.070 420 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 420 A C 2.139 179.803 177.584 0.134 0.000 1.159 420 A CA 0.729 52.857 52.037 0.152 0.000 0.656 420 A CB -0.455 18.591 19.000 0.076 0.000 0.800 420 A HN 0.273 nan 8.150 nan 0.000 0.453 421 L N -0.944 120.336 121.223 0.095 0.000 2.567 421 L HA 0.170 4.510 4.340 -0.000 0.000 0.225 421 L C -0.315 176.548 176.870 -0.010 0.000 1.119 421 L CA -0.391 54.469 54.840 0.033 0.000 0.871 421 L CB -0.136 41.920 42.059 -0.004 0.000 1.036 421 L HN 0.182 nan 8.230 nan 0.000 0.459 422 L N 0.063 121.279 121.223 -0.013 0.000 2.375 422 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 422 L C 0.796 177.515 176.870 -0.252 0.000 1.058 422 L CA -0.069 54.615 54.840 -0.260 0.000 0.803 422 L CB 0.602 42.256 42.059 -0.675 0.000 1.212 422 L HN -0.027 nan 8.230 nan 0.000 0.451 423 R N 0.544 120.861 120.500 -0.305 0.000 2.357 423 R HA 0.542 4.882 4.340 -0.000 0.000 0.296 423 R C -1.420 174.682 176.300 -0.329 0.000 1.052 423 R CA -0.339 55.666 56.100 -0.157 0.000 0.988 423 R CB -0.131 30.137 30.300 -0.054 0.000 1.025 423 R HN 0.628 nan 8.270 nan 0.000 0.469 424 W N 2.079 123.492 121.300 0.188 0.000 2.864 424 W HA 0.578 5.238 4.660 -0.000 0.000 0.343 424 W C -1.559 175.046 176.519 0.144 0.000 1.109 424 W CA -1.795 55.676 57.345 0.209 0.000 1.192 424 W CB 1.524 31.099 29.460 0.192 0.000 1.426 424 W HN 0.665 nan 8.180 nan 0.000 0.529 425 P HA 0.138 nan 4.420 nan 0.000 0.274 425 P C -0.840 176.672 177.300 0.352 0.000 1.246 425 P CA -0.331 63.079 63.100 0.517 0.000 0.795 425 P CB 0.797 32.729 31.700 0.386 0.000 1.006 426 F N 1.939 122.067 119.950 0.297 0.000 2.608 426 F HA 0.067 4.594 4.527 -0.000 0.000 0.380 426 F C 0.721 176.488 175.800 -0.054 0.000 1.083 426 F CA 0.420 58.371 58.000 -0.082 0.000 1.266 426 F CB 0.073 39.133 39.000 0.100 0.000 1.076 426 F HN 0.317 nan 8.300 nan 0.000 0.574 427 N N 3.869 122.124 118.700 -0.741 0.000 2.628 427 N HA 0.110 4.850 4.740 -0.000 0.000 0.299 427 N C -1.641 173.493 175.510 -0.626 0.000 1.834 427 N CA -0.340 52.405 53.050 -0.510 0.000 0.871 427 N CB 0.116 38.451 38.487 -0.252 0.000 1.377 427 N HN 0.487 nan 8.380 nan 0.000 0.493 428 Q N 0.211 119.405 119.800 -1.009 0.000 2.266 428 Q HA 0.271 4.611 4.340 -0.000 0.000 0.261 428 Q C -0.353 175.413 176.000 -0.389 0.000 0.985 428 Q CA -0.529 54.890 55.803 -0.640 0.000 0.873 428 Q CB 1.827 30.154 28.738 -0.686 0.000 1.306 428 Q HN 0.158 nan 8.270 nan 0.000 0.447 429 K N 1.528 121.759 120.400 -0.281 0.000 2.401 429 K HA 0.243 4.563 4.320 -0.000 0.000 0.278 429 K C -0.961 175.430 176.600 -0.348 0.000 1.018 429 K CA -0.075 56.046 56.287 -0.277 0.000 0.981 429 K CB 0.502 32.889 32.500 -0.188 0.000 0.933 429 K HN 0.369 nan 8.250 nan 0.000 0.477 430 V N 3.312 122.864 119.914 -0.604 0.000 2.540 430 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 430 V C -0.332 175.429 176.094 -0.555 0.000 1.035 430 V CA -0.787 61.103 62.300 -0.682 0.000 0.873 430 V CB 2.037 33.137 31.823 -1.206 0.000 0.992 430 V HN 0.809 nan 8.190 nan 0.000 0.428 431 T N 6.308 120.704 114.554 -0.263 0.000 2.807 431 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 431 T C -0.556 174.126 174.700 -0.029 0.000 0.993 431 T CA -0.318 61.712 62.100 -0.117 0.000 0.970 431 T CB 0.990 69.829 68.868 -0.049 0.000 0.950 431 T HN 0.358 nan 8.240 nan 0.000 0.441 432 L N 3.957 125.211 121.223 0.052 0.000 2.346 432 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 432 L C -0.434 176.596 176.870 0.266 0.000 1.006 432 L CA -0.781 54.104 54.840 0.075 0.000 0.817 432 L CB 1.721 43.734 42.059 -0.077 0.000 1.272 432 L HN 0.460 nan 8.230 nan 0.000 0.421 433 M N 3.943 123.693 119.600 0.249 0.000 2.550 433 M HA 0.471 4.951 4.480 -0.000 0.000 0.292 433 M C -1.528 174.986 176.300 0.356 0.000 1.221 433 M CA -0.701 54.817 55.300 0.363 0.000 0.873 433 M CB 3.126 35.806 32.600 0.133 0.000 1.727 433 M HN 0.289 nan 8.290 nan 0.000 0.459 434 L N 3.288 124.730 121.223 0.366 0.000 2.316 434 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 434 L C -1.461 175.572 176.870 0.272 0.000 1.006 434 L CA -0.282 54.713 54.840 0.260 0.000 0.836 434 L CB 0.981 43.113 42.059 0.123 0.000 1.221 434 L HN 0.639 nan 8.230 nan 0.000 0.418 435 L N 3.839 125.215 121.223 0.256 0.000 2.367 435 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 435 L C -0.022 177.143 176.870 0.491 0.000 1.129 435 L CA -0.363 54.666 54.840 0.316 0.000 0.839 435 L CB 0.652 42.756 42.059 0.074 0.000 1.133 435 L HN 0.621 nan 8.230 nan 0.000 0.453 436 D N 2.829 123.579 120.400 0.585 0.000 2.325 436 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 436 D C 0.447 176.767 176.300 0.033 0.000 1.196 436 D CA 0.002 54.038 54.000 0.059 0.000 0.866 436 D CB 0.950 41.621 40.800 -0.216 0.000 1.101 436 D HN 0.430 nan 8.370 nan 0.000 0.476 437 Q N 2.805 122.589 119.800 -0.026 0.000 2.344 437 Q HA 0.087 4.427 4.340 -0.000 0.000 0.212 437 Q C 0.078 176.035 176.000 -0.071 0.000 0.943 437 Q CA 0.277 56.064 55.803 -0.026 0.000 0.955 437 Q CB -0.082 28.665 28.738 0.015 0.000 1.000 437 Q HN 0.546 nan 8.270 nan 0.000 0.488 438 N N 0.029 118.662 118.700 -0.111 0.000 2.167 438 N HA 0.069 4.809 4.740 -0.000 0.000 0.234 438 N C -0.450 174.980 175.510 -0.133 0.000 1.312 438 N CA -0.217 52.762 53.050 -0.119 0.000 0.861 438 N CB 0.623 39.023 38.487 -0.145 0.000 1.217 438 N HN 0.092 nan 8.380 nan 0.000 0.504 439 N N 0.640 119.260 118.700 -0.133 0.000 2.654 439 N HA -0.293 4.447 4.740 -0.000 0.000 0.248 439 N C 1.242 176.595 175.510 -0.261 0.000 1.116 439 N CA 1.235 54.169 53.050 -0.193 0.000 0.730 439 N CB -0.471 37.972 38.487 -0.073 0.000 1.040 439 N HN 0.570 nan 8.380 nan 0.000 0.548 440 R N 0.009 120.354 120.500 -0.258 0.000 2.052 440 R HA 0.258 4.598 4.340 -0.000 0.000 0.224 440 R C 1.273 177.434 176.300 -0.232 0.000 1.149 440 R CA 1.966 57.943 56.100 -0.204 0.000 0.962 440 R CB -0.661 29.537 30.300 -0.169 0.000 0.856 440 R HN 0.550 nan 8.270 nan 0.000 0.433 441 E N 1.681 121.724 120.200 -0.262 0.000 2.317 441 E HA 0.500 4.850 4.350 -0.000 0.000 0.270 441 E C -1.428 175.133 176.600 -0.064 0.000 0.899 441 E CA -0.757 55.542 56.400 -0.168 0.000 0.814 441 E CB 0.204 29.872 29.700 -0.054 0.000 1.296 441 E HN 0.600 nan 8.360 nan 0.000 0.404 442 H N 0.298 119.429 119.070 0.102 0.000 2.562 442 H HA 0.438 4.994 4.556 -0.000 0.000 0.352 442 H C 0.352 175.744 175.328 0.107 0.000 1.125 442 H CA -0.698 55.446 56.048 0.159 0.000 1.379 442 H CB 1.723 31.547 29.762 0.104 0.000 1.464 442 H HN 0.373 nan 8.280 nan 0.000 0.563 443 V N 4.924 124.951 119.914 0.188 0.000 2.432 443 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 443 V C 0.665 176.742 176.094 -0.028 0.000 1.046 443 V CA -0.085 62.161 62.300 -0.090 0.000 0.945 443 V CB 0.539 32.113 31.823 -0.415 0.000 0.992 443 V HN 0.556 nan 8.190 nan 0.000 0.471 444 I N 3.720 124.269 120.570 -0.034 0.000 2.865 444 I HA 0.757 4.927 4.170 -0.000 0.000 0.302 444 I C -1.572 174.604 176.117 0.099 0.000 1.140 444 I CA -0.287 61.074 61.300 0.102 0.000 1.021 444 I CB 2.539 40.606 38.000 0.111 0.000 1.233 444 I HN 0.684 nan 8.210 nan 0.000 0.427 445 D N 3.820 124.359 120.400 0.232 0.000 2.653 445 D HA 0.823 5.463 4.640 -0.000 0.000 0.258 445 D C -1.837 174.569 176.300 0.177 0.000 1.252 445 D CA -0.042 54.086 54.000 0.213 0.000 0.777 445 D CB 2.453 43.445 40.800 0.320 0.000 1.339 445 D HN 0.874 nan 8.370 nan 0.000 0.422 446 A N 0.357 123.257 122.820 0.135 0.000 2.609 446 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 446 A C -1.777 175.874 177.584 0.112 0.000 1.096 446 A CA -0.675 51.374 52.037 0.019 0.000 0.684 446 A CB 1.087 20.062 19.000 -0.041 0.000 1.282 446 A HN 0.772 nan 8.150 nan 0.000 0.412 447 F N -1.159 118.786 119.950 -0.009 0.000 2.713 447 F HA 0.834 5.361 4.527 -0.000 0.000 0.311 447 F C -0.956 174.799 175.800 -0.075 0.000 1.141 447 F CA -1.103 56.882 58.000 -0.024 0.000 0.939 447 F CB 1.165 40.169 39.000 0.008 0.000 1.325 447 F HN 0.477 nan 8.300 nan 0.000 0.453 448 R N 1.676 122.308 120.500 0.219 0.000 2.393 448 R HA 0.508 4.848 4.340 -0.000 0.000 0.310 448 R C -2.773 173.574 176.300 0.078 0.000 0.968 448 R CA -1.945 54.181 56.100 0.043 0.000 0.867 448 R CB 1.450 31.736 30.300 -0.022 0.000 1.124 448 R HN 0.460 nan 8.270 nan 0.000 0.450 449 P HA -0.100 nan 4.420 nan 0.000 0.266 449 P C -0.400 176.613 177.300 -0.478 0.000 1.193 449 P CA 0.164 62.836 63.100 -0.714 0.000 0.770 449 P CB 0.470 31.600 31.700 -0.950 0.000 0.836 450 D N 2.570 122.694 120.400 -0.460 0.000 2.422 450 D HA 0.016 4.656 4.640 -0.000 0.000 0.227 450 D C 0.977 177.289 176.300 0.019 0.000 1.190 450 D CA -0.098 53.860 54.000 -0.070 0.000 0.905 450 D CB 0.350 41.210 40.800 0.100 0.000 1.034 450 D HN -0.067 nan 8.370 nan 0.000 0.507 451 V N 3.311 123.223 119.914 -0.003 0.000 2.828 451 V HA -0.212 3.908 4.120 -0.000 0.000 0.260 451 V C 2.279 178.453 176.094 0.133 0.000 1.101 451 V CA 2.286 64.631 62.300 0.074 0.000 1.123 451 V CB -0.928 30.918 31.823 0.038 0.000 0.704 451 V HN 0.757 nan 8.190 nan 0.000 0.493 452 T N -4.165 110.459 114.554 0.117 0.000 3.086 452 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 452 T C 0.912 175.692 174.700 0.134 0.000 1.074 452 T CA 0.532 62.698 62.100 0.110 0.000 0.988 452 T CB 0.231 69.144 68.868 0.074 0.000 0.988 452 T HN 0.304 nan 8.240 nan 0.000 0.530 453 S N 1.485 117.307 115.700 0.203 0.000 2.584 453 S HA 0.356 4.826 4.470 -0.000 0.000 0.273 453 S C 1.586 176.297 174.600 0.185 0.000 1.311 453 S CA -0.119 58.204 58.200 0.206 0.000 1.034 453 S CB 1.041 64.419 63.200 0.297 0.000 0.939 453 S HN 0.517 nan 8.310 nan 0.000 0.513 454 S N 3.039 118.791 115.700 0.086 0.000 2.507 454 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 454 S C 1.654 176.237 174.600 -0.028 0.000 0.988 454 S CA 0.967 59.185 58.200 0.031 0.000 0.944 454 S CB -0.366 62.829 63.200 -0.007 0.000 0.762 454 S HN 0.571 nan 8.310 nan 0.000 0.526 455 S N 0.867 116.517 115.700 -0.083 0.000 2.447 455 S HA 0.193 4.663 4.470 -0.000 0.000 0.233 455 S C 0.478 174.736 174.600 -0.571 0.000 1.006 455 S CA 0.734 58.706 58.200 -0.380 0.000 0.957 455 S CB -0.346 62.514 63.200 -0.568 0.000 0.773 455 S HN 0.709 nan 8.310 nan 0.000 0.507 456 F N 0.932 120.985 119.950 0.171 0.000 2.683 456 F HA 0.360 4.886 4.527 -0.000 0.000 0.306 456 F C 0.773 176.789 175.800 0.361 0.000 1.102 456 F CA -0.552 57.623 58.000 0.292 0.000 1.244 456 F CB 0.238 39.445 39.000 0.346 0.000 1.029 456 F HN -0.055 nan 8.300 nan 0.000 0.545 457 Q N 0.894 120.869 119.800 0.291 0.000 2.256 457 Q HA 0.232 4.572 4.340 -0.000 0.000 0.232 457 Q C 0.347 176.295 176.000 -0.087 0.000 0.965 457 Q CA -0.703 55.219 55.803 0.198 0.000 0.908 457 Q CB 0.885 29.663 28.738 0.066 0.000 1.209 457 Q HN 0.261 nan 8.270 nan 0.000 0.489 458 R N 1.651 121.848 120.500 -0.504 0.000 2.502 458 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 458 R C -2.105 173.782 176.300 -0.688 0.000 0.998 458 R CA -0.967 54.272 56.100 -1.435 0.000 1.056 458 R CB -0.133 29.260 30.300 -1.511 0.000 0.939 458 R HN 0.235 nan 8.270 nan 0.000 0.411 459 P HA -0.062 nan 4.420 nan 0.000 0.264 459 P C -0.198 176.954 177.300 -0.246 0.000 1.193 459 P CA -0.111 62.805 63.100 -0.305 0.000 0.763 459 P CB 1.061 32.623 31.700 -0.229 0.000 0.810 460 V N 2.591 122.397 119.914 -0.180 0.000 2.922 460 V HA 0.037 4.157 4.120 -0.000 0.000 0.242 460 V C 0.935 176.960 176.094 -0.114 0.000 1.094 460 V CA 1.121 63.338 62.300 -0.138 0.000 1.106 460 V CB -0.553 31.202 31.823 -0.112 0.000 0.799 460 V HN 0.512 nan 8.190 nan 0.000 0.474 461 N N 0.307 118.936 118.700 -0.118 0.000 2.538 461 N HA 0.121 4.861 4.740 -0.000 0.000 0.292 461 N C 0.602 176.037 175.510 -0.124 0.000 1.262 461 N CA -0.314 52.671 53.050 -0.108 0.000 0.976 461 N CB 0.617 39.043 38.487 -0.102 0.000 1.161 461 N HN -0.023 nan 8.380 nan 0.000 0.598 462 D N -0.071 120.253 120.400 -0.127 0.000 2.144 462 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 462 D C -0.213 175.974 176.300 -0.189 0.000 0.984 462 D CA 1.647 55.557 54.000 -0.150 0.000 0.834 462 D CB 0.346 41.050 40.800 -0.161 0.000 0.955 462 D HN 0.346 nan 8.370 nan 0.000 0.465 463 M N -0.597 118.888 119.600 -0.192 0.000 2.520 463 M HA 0.278 4.758 4.480 -0.000 0.000 0.283 463 M C -0.871 175.323 176.300 -0.177 0.000 1.237 463 M CA -0.957 54.213 55.300 -0.217 0.000 0.885 463 M CB 2.285 34.724 32.600 -0.269 0.000 1.727 463 M HN -0.347 nan 8.290 nan 0.000 0.468 464 N N 0.868 119.452 118.700 -0.193 0.000 2.458 464 N HA 0.563 5.303 4.740 -0.000 0.000 0.271 464 N C -0.671 174.743 175.510 -0.160 0.000 1.210 464 N CA -0.468 52.477 53.050 -0.175 0.000 0.978 464 N CB 0.915 39.277 38.487 -0.208 0.000 1.206 464 N HN 0.580 nan 8.380 nan 0.000 0.536 465 I N 1.139 121.625 120.570 -0.140 0.000 2.775 465 I HA -0.033 4.137 4.170 -0.000 0.000 0.290 465 I C 1.078 177.100 176.117 -0.158 0.000 1.203 465 I CA -0.107 61.119 61.300 -0.124 0.000 1.433 465 I CB 0.248 38.182 38.000 -0.110 0.000 1.354 465 I HN 0.444 nan 8.210 nan 0.000 0.579 466 A N 5.318 128.058 122.820 -0.133 0.000 2.386 466 A HA 0.480 4.800 4.320 -0.000 0.000 0.248 466 A C 0.107 177.659 177.584 -0.054 0.000 1.082 466 A CA -0.040 51.940 52.037 -0.094 0.000 0.789 466 A CB 0.748 19.716 19.000 -0.054 0.000 1.025 466 A HN 0.656 nan 8.150 nan 0.000 0.490 467 S N -0.387 115.402 115.700 0.148 0.000 2.536 467 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 467 S C 0.025 174.813 174.600 0.314 0.000 1.134 467 S CA 0.462 58.804 58.200 0.238 0.000 0.897 467 S CB 1.279 64.527 63.200 0.080 0.000 1.094 467 S HN 2.256 nan 8.310 nan 0.000 0.473 468 G N 1.792 110.705 108.800 0.188 0.000 2.570 468 G HA2 0.182 4.142 3.960 -0.000 0.000 0.072 468 G HA3 0.182 4.142 3.960 -0.000 0.000 0.072 468 G C -1.299 173.471 174.900 -0.217 0.000 1.030 468 G CA 0.318 45.343 45.100 -0.125 0.000 1.277 468 G HN 1.018 nan 8.290 nan 0.000 0.559 469 C N 3.281 122.356 119.300 -0.375 0.000 2.317 469 C HA 0.510 4.970 4.460 -0.000 0.000 0.306 469 C C -0.771 173.963 174.990 -0.427 0.000 1.087 469 C CA -0.682 58.190 59.018 -0.244 0.000 1.529 469 C CB 1.215 28.997 27.740 0.071 0.000 1.880 469 C HN 0.552 nan 8.230 nan 0.000 0.417 470 P HA -0.086 nan 4.420 nan 0.000 0.220 470 P C 0.367 177.585 177.300 -0.137 0.000 1.148 470 P CA 1.266 64.250 63.100 -0.194 0.000 0.803 470 P CB 0.406 32.101 31.700 -0.008 0.000 0.782 471 L N -1.397 119.727 121.223 -0.165 0.000 3.096 471 L HA 0.281 4.620 4.340 -0.000 0.000 0.247 471 L C 1.491 178.323 176.870 -0.064 0.000 1.321 471 L CA -0.619 54.026 54.840 -0.326 0.000 1.044 471 L CB -0.432 41.331 42.059 -0.494 0.000 1.434 471 L HN -0.214 nan 8.230 nan 0.000 0.533 472 F N 0.844 120.742 119.950 -0.086 0.000 2.102 472 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 472 F C 0.953 176.773 175.800 0.034 0.000 1.105 472 F CA 0.538 58.521 58.000 -0.029 0.000 1.239 472 F CB 0.282 39.257 39.000 -0.042 0.000 0.991 472 F HN 0.315 nan 8.300 nan 0.000 0.474 473 C N 1.122 120.478 119.300 0.093 0.000 2.752 473 C HA 0.469 4.929 4.460 -0.000 0.000 0.360 473 C C -2.755 172.270 174.990 0.057 0.000 1.081 473 C CA -1.828 57.163 59.018 -0.044 0.000 1.272 473 C CB 0.892 28.519 27.740 -0.188 0.000 1.754 473 C HN 0.058 nan 8.230 nan 0.000 0.483 474 P HA 0.054 nan 4.420 nan 0.000 0.264 474 P C 0.808 178.010 177.300 -0.164 0.000 1.193 474 P CA 0.275 63.178 63.100 -0.328 0.000 0.763 474 P CB 0.723 32.272 31.700 -0.252 0.000 0.810 475 V N 2.715 122.536 119.914 -0.156 0.000 2.453 475 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 475 V C 2.181 178.268 176.094 -0.012 0.000 1.068 475 V CA 2.698 64.978 62.300 -0.034 0.000 1.070 475 V CB -1.287 30.524 31.823 -0.020 0.000 0.664 475 V HN 0.696 nan 8.190 nan 0.000 0.461 476 S N -0.115 115.556 115.700 -0.048 0.000 2.357 476 S HA -0.238 4.232 4.470 -0.000 0.000 0.221 476 S C 1.959 176.567 174.600 0.012 0.000 1.031 476 S CA 1.444 59.636 58.200 -0.014 0.000 0.982 476 S CB -0.353 62.828 63.200 -0.031 0.000 0.853 476 S HN 0.600 nan 8.310 nan 0.000 0.458 477 K N 1.324 121.720 120.400 -0.008 0.000 1.980 477 K HA -0.207 4.112 4.320 -0.000 0.000 0.223 477 K C 1.445 178.111 176.600 0.110 0.000 1.052 477 K CA 1.894 58.203 56.287 0.037 0.000 0.974 477 K CB -0.570 31.914 32.500 -0.026 0.000 0.734 477 K HN 0.665 nan 8.250 nan 0.000 0.447 478 M N -1.080 118.536 119.600 0.026 0.000 1.774 478 M HA 0.307 4.787 4.480 -0.000 0.000 0.176 478 M C 1.078 177.445 176.300 0.113 0.000 1.202 478 M CA 1.173 56.527 55.300 0.090 0.000 0.883 478 M CB -0.416 32.119 32.600 -0.108 0.000 1.104 478 M HN 0.511 nan 8.290 nan 0.000 0.482 479 E N -0.845 119.425 120.200 0.117 0.000 3.437 479 E HA -0.301 4.049 4.350 -0.000 0.000 0.407 479 E C 1.725 178.418 176.600 0.155 0.000 1.489 479 E CA 3.551 60.093 56.400 0.238 0.000 1.375 479 E CB -2.619 27.244 29.700 0.271 0.000 1.472 479 E HN 1.896 nan 8.360 nan 0.000 0.418 480 A N 0.688 123.577 122.820 0.115 0.000 2.766 480 A HA 0.073 4.393 4.320 -0.000 0.000 0.234 480 A C 2.374 179.997 177.584 0.065 0.000 1.284 480 A CA 4.693 56.776 52.037 0.076 0.000 1.067 480 A CB -1.542 17.490 19.000 0.053 0.000 0.598 480 A HN 2.304 nan 8.150 nan 0.000 0.486 481 K N -2.063 118.368 120.400 0.052 0.000 4.564 481 K HA 0.525 4.845 4.320 -0.000 0.000 0.234 481 K C 0.631 177.247 176.600 0.027 0.000 1.062 481 K CA 0.762 57.068 56.287 0.031 0.000 1.948 481 K CB -1.153 31.356 32.500 0.015 0.000 2.935 481 K HN 1.173 nan 8.250 nan 0.000 0.681 482 N N -1.009 117.690 118.700 -0.002 0.000 6.461 482 N HA -0.205 4.535 4.740 -0.000 0.000 0.395 482 N C 0.177 175.618 175.510 -0.115 0.000 0.932 482 N CA 1.746 54.762 53.050 -0.057 0.000 1.356 482 N CB -0.888 37.610 38.487 0.018 0.000 0.799 482 N HN 0.922 nan 8.380 nan 0.000 0.402 483 S N -2.491 113.043 115.700 -0.277 0.000 2.651 483 S HA 0.336 4.806 4.470 -0.000 0.000 0.246 483 S C 0.297 174.730 174.600 -0.279 0.000 1.039 483 S CA -0.551 57.501 58.200 -0.246 0.000 1.013 483 S CB -0.242 62.819 63.200 -0.231 0.000 0.861 483 S HN 0.535 nan 8.310 nan 0.000 0.485 484 Y N 0.966 121.242 120.300 -0.040 0.000 2.314 484 Y HA 0.261 4.811 4.550 -0.000 0.000 0.294 484 Y C 0.968 176.800 175.900 -0.113 0.000 1.119 484 Y CA 0.041 58.111 58.100 -0.050 0.000 1.179 484 Y CB 0.220 38.640 38.460 -0.066 0.000 1.025 484 Y HN 0.189 nan 8.280 nan 0.000 0.541 485 V N 2.022 121.925 119.914 -0.018 0.000 2.383 485 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 485 V C -0.316 175.748 176.094 -0.050 0.000 1.036 485 V CA -0.678 61.535 62.300 -0.144 0.000 0.889 485 V CB 1.219 32.921 31.823 -0.202 0.000 0.985 485 V HN 0.128 nan 8.190 nan 0.000 0.459 486 R N 3.365 123.848 120.500 -0.029 0.000 2.564 486 R HA 0.335 4.675 4.340 -0.000 0.000 0.284 486 R C -0.731 175.580 176.300 0.018 0.000 1.031 486 R CA -0.479 55.626 56.100 0.008 0.000 0.904 486 R CB 1.277 31.594 30.300 0.028 0.000 1.199 486 R HN 0.796 nan 8.270 nan 0.000 0.443 487 D N 3.051 123.465 120.400 0.022 0.000 2.751 487 D HA -0.223 4.417 4.640 -0.000 0.000 0.233 487 D C -0.553 175.761 176.300 0.024 0.000 1.149 487 D CA 1.965 55.980 54.000 0.026 0.000 0.682 487 D CB -0.603 40.216 40.800 0.032 0.000 1.068 487 D HN 0.936 nan 8.370 nan 0.000 0.429 488 D N -1.765 118.656 120.400 0.034 0.000 2.746 488 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 488 D C -0.629 175.695 176.300 0.040 0.000 1.129 488 D CA 1.422 55.466 54.000 0.073 0.000 0.691 488 D CB -0.878 39.966 40.800 0.074 0.000 1.077 488 D HN 0.695 nan 8.370 nan 0.000 0.432 489 A N -0.176 122.606 122.820 -0.063 0.000 2.574 489 A HA 0.748 5.068 4.320 -0.000 0.000 0.297 489 A C -0.366 177.031 177.584 -0.311 0.000 1.062 489 A CA -0.460 51.463 52.037 -0.191 0.000 0.686 489 A CB 1.260 20.125 19.000 -0.225 0.000 1.285 489 A HN 0.704 nan 8.150 nan 0.000 0.403 490 I N -2.328 117.970 120.570 -0.453 0.000 2.934 490 I HA 0.924 5.094 4.170 -0.000 0.000 0.306 490 I C -1.633 174.183 176.117 -0.501 0.000 1.110 490 I CA -1.103 59.976 61.300 -0.369 0.000 1.019 490 I CB 2.193 39.939 38.000 -0.424 0.000 1.227 490 I HN 0.410 nan 8.210 nan 0.000 0.434 491 F N 4.336 124.217 119.950 -0.114 0.000 2.493 491 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 491 F C -0.267 175.500 175.800 -0.054 0.000 1.126 491 F CA -0.703 57.240 58.000 -0.094 0.000 0.937 491 F CB 1.786 40.748 39.000 -0.063 0.000 1.146 491 F HN 0.172 nan 8.300 nan 0.000 0.442 492 I N 3.144 123.773 120.570 0.098 0.000 2.460 492 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 492 I C -0.406 175.799 176.117 0.145 0.000 0.989 492 I CA -0.841 60.541 61.300 0.137 0.000 1.173 492 I CB 1.907 40.017 38.000 0.184 0.000 1.338 492 I HN 0.578 nan 8.210 nan 0.000 0.456 493 K N 4.209 124.674 120.400 0.109 0.000 2.427 493 K HA 0.811 5.131 4.320 -0.000 0.000 0.252 493 K C -1.497 175.142 176.600 0.065 0.000 0.931 493 K CA -0.493 55.821 56.287 0.046 0.000 0.793 493 K CB 2.407 34.897 32.500 -0.017 0.000 1.211 493 K HN 0.757 nan 8.250 nan 0.000 0.426 494 A N 4.693 127.540 122.820 0.044 0.000 2.386 494 A HA 0.722 5.042 4.320 -0.000 0.000 0.311 494 A C -1.078 176.522 177.584 0.027 0.000 1.068 494 A CA -0.840 51.237 52.037 0.067 0.000 0.743 494 A CB 0.728 19.825 19.000 0.161 0.000 1.258 494 A HN 0.707 nan 8.150 nan 0.000 0.429 495 I N 2.555 123.151 120.570 0.042 0.000 2.468 495 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 495 I C -0.936 175.206 176.117 0.042 0.000 1.038 495 I CA -0.728 60.598 61.300 0.042 0.000 1.083 495 I CB 2.014 40.021 38.000 0.011 0.000 1.223 495 I HN 0.303 nan 8.210 nan 0.000 0.443 496 V N 5.090 125.078 119.914 0.124 0.000 2.364 496 V HA 0.142 4.262 4.120 -0.000 0.000 0.272 496 V C 0.343 176.469 176.094 0.054 0.000 1.036 496 V CA -0.508 61.852 62.300 0.100 0.000 0.880 496 V CB 1.421 33.408 31.823 0.273 0.000 0.991 496 V HN 0.683 nan 8.190 nan 0.000 0.460 497 D N 4.367 124.749 120.400 -0.029 0.000 2.458 497 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 497 D C 0.568 176.851 176.300 -0.028 0.000 1.146 497 D CA -0.015 53.962 54.000 -0.037 0.000 0.877 497 D CB 1.259 42.010 40.800 -0.081 0.000 1.176 497 D HN 0.502 nan 8.370 nan 0.000 0.461 498 L N 3.172 124.397 121.223 0.003 0.000 2.653 498 L HA 0.078 4.418 4.340 -0.000 0.000 0.231 498 L C 0.872 177.738 176.870 -0.008 0.000 1.153 498 L CA -0.166 54.684 54.840 0.018 0.000 0.933 498 L CB -0.075 42.018 42.059 0.057 0.000 1.175 498 L HN 0.266 nan 8.230 nan 0.000 0.473 499 T N 1.175 115.708 114.554 -0.034 0.000 2.831 499 T HA 0.244 4.594 4.350 -0.000 0.000 0.291 499 T C 1.262 175.934 174.700 -0.047 0.000 0.981 499 T CA 1.168 63.245 62.100 -0.038 0.000 1.174 499 T CB 0.808 69.646 68.868 -0.050 0.000 0.929 499 T HN 0.660 nan 8.240 nan 0.000 0.532 500 G N 2.702 111.485 108.800 -0.028 0.000 2.234 500 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 500 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 500 G C 0.068 174.961 174.900 -0.011 0.000 0.997 500 G CA -0.229 44.854 45.100 -0.028 0.000 0.623 500 G HN 0.632 nan 8.290 nan 0.000 0.514 501 L N 0.000 121.226 121.223 0.005 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.858 54.840 0.029 0.000 0.813 501 L CB 0.000 42.101 42.059 0.070 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502