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 3dno_1_F DATA FIRST_RESID 410 DATA SEQUENCE GSDTITLPCR IKQIINMWQK VGKAMYAPPI SGQIRCSSNI TGLLLTRDGG DATA SEQUENCE NSNNESEIFR PGGGDMRDNW RSELYKYKVV KIE 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 410 G HA2 0.000 nan 3.960 nan 0.000 0.244 410 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 410 G C 0.000 174.899 174.900 -0.002 0.000 0.946 410 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 411 S N 2.012 117.711 115.700 -0.002 0.000 2.327 411 S HA 0.351 4.821 4.470 0.000 0.000 0.203 411 S C -1.149 173.450 174.600 -0.002 0.000 1.326 411 S CA -0.453 57.746 58.200 -0.002 0.000 1.248 411 S CB -0.224 62.975 63.200 -0.002 0.000 1.199 411 S HN 0.334 nan 8.310 nan 0.000 0.422 412 D N 3.481 123.880 120.400 -0.002 0.000 2.346 412 D HA 0.135 4.775 4.640 0.000 0.000 0.260 412 D C 0.303 176.601 176.300 -0.003 0.000 1.252 412 D CA 0.560 54.558 54.000 -0.002 0.000 0.895 412 D CB 1.167 41.966 40.800 -0.002 0.000 1.097 412 D HN 0.512 nan 8.370 nan 0.000 0.489 413 T N -0.321 114.232 114.554 -0.003 0.000 2.855 413 T HA 0.490 4.840 4.350 0.000 0.000 0.281 413 T C 0.599 175.297 174.700 -0.003 0.000 1.007 413 T CA -0.876 61.222 62.100 -0.003 0.000 1.009 413 T CB 1.490 70.356 68.868 -0.003 0.000 0.983 413 T HN 0.180 nan 8.240 nan 0.000 0.455 414 I N 3.073 123.641 120.570 -0.004 0.000 2.329 414 I HA 0.124 4.294 4.170 0.000 0.000 0.295 414 I C 0.470 176.585 176.117 -0.003 0.000 1.109 414 I CA -0.238 61.060 61.300 -0.003 0.000 1.297 414 I CB 0.183 38.180 38.000 -0.004 0.000 1.433 414 I HN 0.684 nan 8.210 nan 0.000 0.509 415 T N 7.570 122.122 114.554 -0.003 0.000 2.749 415 T HA 0.365 4.715 4.350 0.000 0.000 0.295 415 T C -0.186 174.513 174.700 -0.002 0.000 0.936 415 T CA -0.272 61.826 62.100 -0.002 0.000 1.060 415 T CB 0.663 69.531 68.868 -0.002 0.000 0.904 415 T HN 0.117 nan 8.240 nan 0.000 0.500 416 L N 6.302 127.523 121.223 -0.003 0.000 2.313 416 L HA 0.498 4.838 4.340 0.000 0.000 0.283 416 L C -1.931 174.938 176.870 -0.002 0.000 1.013 416 L CA -2.305 52.534 54.840 -0.003 0.000 0.816 416 L CB 0.874 42.930 42.059 -0.004 0.000 1.236 416 L HN 0.459 nan 8.230 nan 0.000 0.419 417 P HA 0.314 nan 4.420 nan 0.000 0.271 417 P C -0.883 176.417 177.300 -0.000 0.000 1.216 417 P CA -0.313 62.787 63.100 -0.000 0.000 0.771 417 P CB 0.816 32.517 31.700 0.001 0.000 0.864 418 C N 2.666 121.966 119.300 -0.000 0.000 2.994 418 C HA 0.743 5.203 4.460 0.000 0.000 0.304 418 C C -0.699 174.292 174.990 0.001 0.000 1.273 418 C CA -0.437 58.580 59.018 -0.001 0.000 1.537 418 C CB 1.776 29.514 27.740 -0.003 0.000 2.001 418 C HN 0.708 nan 8.230 nan 0.000 0.471 419 R N 2.740 123.241 120.500 0.002 0.000 2.604 419 R HA 0.663 5.003 4.340 0.000 0.000 0.281 419 R C -1.733 174.570 176.300 0.005 0.000 1.020 419 R CA -0.511 55.592 56.100 0.005 0.000 0.899 419 R CB 1.131 31.435 30.300 0.007 0.000 1.205 419 R HN 0.752 nan 8.270 nan 0.000 0.450 420 I N 4.534 125.108 120.570 0.006 0.000 2.297 420 I HA 0.295 4.465 4.170 0.000 0.000 0.291 420 I C -0.015 176.111 176.117 0.015 0.000 1.033 420 I CA -0.448 60.855 61.300 0.005 0.000 1.253 420 I CB 1.296 39.299 38.000 0.004 0.000 1.396 420 I HN 0.344 nan 8.210 nan 0.000 0.476 421 K N 4.967 125.378 120.400 0.019 0.000 2.118 421 K HA 0.419 4.739 4.320 0.000 0.000 0.254 421 K C -0.022 176.610 176.600 0.053 0.000 0.961 421 K CA -0.649 55.659 56.287 0.035 0.000 0.876 421 K CB 1.958 34.480 32.500 0.037 0.000 1.077 421 K HN 0.432 nan 8.250 nan 0.000 0.440 422 Q N 0.386 120.231 119.800 0.076 0.000 2.423 422 Q HA 0.202 4.542 4.340 0.000 0.000 0.231 422 Q C -0.014 176.084 176.000 0.164 0.000 0.894 422 Q CA 0.484 56.362 55.803 0.126 0.000 0.938 422 Q CB 0.665 29.464 28.738 0.102 0.000 1.079 422 Q HN 0.414 nan 8.270 nan 0.000 0.552 423 I N 3.074 123.707 120.570 0.106 0.000 2.304 423 I HA 0.309 4.479 4.170 0.000 0.000 0.291 423 I C -0.052 176.124 176.117 0.099 0.000 1.018 423 I CA -0.462 60.894 61.300 0.094 0.000 1.260 423 I CB -0.041 37.992 38.000 0.055 0.000 1.390 423 I HN 0.169 nan 8.210 nan 0.000 0.475 424 I N 3.633 124.280 120.570 0.129 0.000 2.785 424 I HA 0.569 4.739 4.170 0.000 0.000 0.302 424 I C -0.292 175.886 176.117 0.101 0.000 1.069 424 I CA -0.960 60.411 61.300 0.118 0.000 1.045 424 I CB 2.108 40.199 38.000 0.151 0.000 1.236 424 I HN 0.257 nan 8.210 nan 0.000 0.429 425 N N 4.765 123.517 118.700 0.086 0.000 2.488 425 N HA 0.396 5.136 4.740 0.000 0.000 0.274 425 N C -0.612 174.955 175.510 0.096 0.000 1.111 425 N CA -0.236 52.857 53.050 0.071 0.000 0.974 425 N CB 1.470 39.993 38.487 0.060 0.000 1.089 425 N HN 0.607 nan 8.380 nan 0.000 0.465 426 M N 1.513 121.149 119.600 0.061 0.000 2.240 426 M HA 0.099 4.579 4.480 0.000 0.000 0.333 426 M C 1.506 177.844 176.300 0.063 0.000 1.110 426 M CA -0.082 55.236 55.300 0.029 0.000 1.173 426 M CB 0.986 33.540 32.600 -0.077 0.000 1.458 426 M HN 0.695 nan 8.290 nan 0.000 0.458 427 W N 0.699 122.026 121.300 0.044 0.000 2.872 427 W HA 0.091 4.751 4.660 0.000 0.000 0.266 427 W C 0.900 177.443 176.519 0.040 0.000 1.276 427 W CA 0.065 57.427 57.345 0.028 0.000 1.471 427 W CB -0.450 29.021 29.460 0.019 0.000 1.071 427 W HN 0.631 nan 8.180 nan 0.000 0.619 428 Q N 2.132 121.391 119.800 -0.901 0.000 2.020 428 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 428 Q C 0.880 176.700 176.000 -0.299 0.000 0.982 428 Q CA 2.387 57.669 55.803 -0.869 0.000 0.838 428 Q CB -0.129 28.101 28.738 -0.846 0.000 0.899 428 Q HN 0.355 nan 8.270 nan 0.000 0.423 429 K N -1.994 118.282 120.400 -0.207 0.000 2.499 429 K HA 0.412 4.732 4.320 0.000 0.000 0.277 429 K C -1.055 175.509 176.600 -0.059 0.000 1.025 429 K CA -0.817 55.413 56.287 -0.095 0.000 0.900 429 K CB 1.202 33.647 32.500 -0.091 0.000 1.494 429 K HN -0.230 nan 8.250 nan 0.000 0.442 430 V N 1.673 121.570 119.914 -0.029 0.000 2.324 430 V HA 0.290 4.410 4.120 0.000 0.000 0.244 430 V C 0.368 176.451 176.094 -0.019 0.000 1.144 430 V CA 0.926 63.218 62.300 -0.013 0.000 1.158 430 V CB -0.649 31.172 31.823 -0.004 0.000 1.254 430 V HN 0.811 nan 8.190 nan 0.000 0.492 431 G N 3.871 112.658 108.800 -0.021 0.000 2.827 431 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 431 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 431 G C -1.471 173.427 174.900 -0.004 0.000 1.362 431 G CA -0.806 44.281 45.100 -0.021 0.000 0.809 431 G HN 0.434 nan 8.290 nan 0.000 0.522 432 K N -1.147 119.250 120.400 -0.006 0.000 2.426 432 K HA 0.832 5.152 4.320 0.000 0.000 0.251 432 K C -0.858 175.741 176.600 -0.002 0.000 0.941 432 K CA -0.186 56.107 56.287 0.010 0.000 0.808 432 K CB 2.088 34.592 32.500 0.007 0.000 1.265 432 K HN 1.168 nan 8.250 nan 0.000 0.432 433 A N 3.018 125.851 122.820 0.022 0.000 2.587 433 A HA 0.785 5.105 4.320 0.000 0.000 0.293 433 A C -1.662 175.917 177.584 -0.008 0.000 1.087 433 A CA -0.801 51.215 52.037 -0.034 0.000 0.692 433 A CB 1.557 20.541 19.000 -0.027 0.000 1.291 433 A HN 0.729 nan 8.150 nan 0.000 0.407 434 M N 1.631 121.145 119.600 -0.143 0.000 2.263 434 M HA 0.693 5.173 4.480 0.000 0.000 0.295 434 M C -2.201 173.991 176.300 -0.180 0.000 1.028 434 M CA -0.359 54.912 55.300 -0.048 0.000 0.921 434 M CB 1.353 33.933 32.600 -0.033 0.000 1.601 434 M HN 0.733 nan 8.290 nan 0.000 0.440 435 Y N 1.818 122.129 120.300 0.018 0.000 2.567 435 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 435 Y C 0.540 176.450 175.900 0.016 0.000 1.106 435 Y CA -0.644 57.468 58.100 0.019 0.000 1.157 435 Y CB 1.549 40.025 38.460 0.026 0.000 1.277 435 Y HN 0.791 nan 8.280 nan 0.000 0.490 436 A N 1.964 124.891 122.820 0.177 0.000 2.406 436 A HA 0.472 4.792 4.320 0.000 0.000 0.243 436 A C -2.367 175.275 177.584 0.096 0.000 1.082 436 A CA -1.064 51.034 52.037 0.102 0.000 0.786 436 A CB -0.643 18.404 19.000 0.078 0.000 1.029 436 A HN 0.526 nan 8.150 nan 0.000 0.495 437 P HA 0.380 nan 4.420 nan 0.000 0.274 437 P C -2.347 174.978 177.300 0.041 0.000 1.256 437 P CA -0.855 62.274 63.100 0.049 0.000 0.795 437 P CB -0.347 31.375 31.700 0.036 0.000 1.038 438 P HA 0.128 nan 4.420 nan 0.000 0.270 438 P C 0.315 177.628 177.300 0.021 0.000 1.223 438 P CA 0.107 63.220 63.100 0.023 0.000 0.785 438 P CB 0.244 31.954 31.700 0.015 0.000 0.923 439 I N -2.997 117.584 120.570 0.019 0.000 4.433 439 I HA 0.211 4.381 4.170 0.000 0.000 0.322 439 I C 0.661 176.785 176.117 0.013 0.000 1.284 439 I CA -0.011 61.299 61.300 0.016 0.000 1.269 439 I CB 0.191 38.202 38.000 0.018 0.000 1.219 439 I HN 0.166 nan 8.210 nan 0.000 0.436 440 S N 1.490 117.197 115.700 0.011 0.000 2.586 440 S HA 0.591 5.061 4.470 0.000 0.000 0.274 440 S C 0.861 175.465 174.600 0.007 0.000 1.281 440 S CA 0.062 58.267 58.200 0.009 0.000 1.035 440 S CB 1.388 64.592 63.200 0.007 0.000 0.962 440 S HN 0.425 nan 8.310 nan 0.000 0.512 441 G N 1.919 110.722 108.800 0.006 0.000 3.575 441 G HA2 0.232 4.192 3.960 0.000 0.000 0.273 441 G HA3 0.232 4.192 3.960 0.000 0.000 0.273 441 G C 0.097 174.999 174.900 0.004 0.000 1.053 441 G CA -0.154 44.950 45.100 0.005 0.000 0.803 441 G HN 0.572 nan 8.290 nan 0.000 0.528 442 Q N 1.153 120.955 119.800 0.004 0.000 3.316 442 Q HA 0.198 4.538 4.340 0.000 0.000 0.295 442 Q C -0.615 175.386 176.000 0.002 0.000 0.805 442 Q CA -0.330 55.474 55.803 0.002 0.000 0.914 442 Q CB 0.690 29.430 28.738 0.003 0.000 1.514 442 Q HN 0.178 nan 8.270 nan 0.000 0.387 443 I N 2.700 123.271 120.570 0.001 0.000 2.436 443 I HA 0.150 4.320 4.170 0.000 0.000 0.289 443 I C 0.552 176.668 176.117 -0.002 0.000 1.083 443 I CA 0.373 61.672 61.300 -0.001 0.000 1.372 443 I CB 0.063 38.061 38.000 -0.002 0.000 1.408 443 I HN 0.219 nan 8.210 nan 0.000 0.516 444 R N 5.075 125.574 120.500 -0.002 0.000 2.502 444 R HA 0.708 5.048 4.340 0.000 0.000 0.298 444 R C -1.614 174.684 176.300 -0.003 0.000 1.018 444 R CA -0.578 55.521 56.100 -0.002 0.000 0.899 444 R CB 1.005 31.305 30.300 -0.001 0.000 1.181 444 R HN 0.422 nan 8.270 nan 0.000 0.444 445 C N 1.298 120.595 119.300 -0.004 0.000 2.614 445 C HA 0.732 5.192 4.460 0.000 0.000 0.320 445 C C -0.235 174.753 174.990 -0.004 0.000 1.200 445 C CA -0.627 58.388 59.018 -0.005 0.000 1.700 445 C CB 2.127 29.862 27.740 -0.007 0.000 2.275 445 C HN 0.895 nan 8.230 nan 0.000 0.492 446 S N 1.672 117.370 115.700 -0.004 0.000 2.746 446 S HA 0.462 4.932 4.470 0.000 0.000 0.273 446 S C -0.594 174.004 174.600 -0.003 0.000 1.172 446 S CA -0.231 57.966 58.200 -0.004 0.000 1.116 446 S CB 1.267 64.466 63.200 -0.002 0.000 1.057 446 S HN 0.739 nan 8.310 nan 0.000 0.483 447 S N 2.553 118.250 115.700 -0.005 0.000 2.621 447 S HA 0.512 4.982 4.470 0.000 0.000 0.302 447 S C -0.394 174.203 174.600 -0.004 0.000 1.093 447 S CA -0.885 57.312 58.200 -0.004 0.000 1.017 447 S CB 0.816 64.012 63.200 -0.007 0.000 1.077 447 S HN 0.610 nan 8.310 nan 0.000 0.517 448 N N 2.150 120.848 118.700 -0.003 0.000 2.469 448 N HA 0.363 5.103 4.740 0.000 0.000 0.253 448 N C -0.746 174.761 175.510 -0.005 0.000 0.970 448 N CA -0.219 52.829 53.050 -0.003 0.000 0.940 448 N CB 0.881 39.368 38.487 0.000 0.000 1.128 448 N HN 0.530 nan 8.380 nan 0.000 0.503 449 I N 1.644 122.209 120.570 -0.009 0.000 2.598 449 I HA -0.061 4.109 4.170 0.000 0.000 0.284 449 I C 1.334 177.444 176.117 -0.012 0.000 1.140 449 I CA 0.663 61.955 61.300 -0.013 0.000 1.420 449 I CB 0.485 38.475 38.000 -0.017 0.000 1.387 449 I HN 0.417 nan 8.210 nan 0.000 0.553 450 T N 3.930 118.477 114.554 -0.011 0.000 2.975 450 T HA 0.293 4.643 4.350 0.000 0.000 0.257 450 T C 0.497 175.185 174.700 -0.020 0.000 1.003 450 T CA 0.199 62.294 62.100 -0.009 0.000 0.932 450 T CB 0.689 69.560 68.868 0.005 0.000 1.087 450 T HN 0.889 nan 8.240 nan 0.000 0.512 451 G N 0.193 108.977 108.800 -0.026 0.000 2.664 451 G HA2 0.707 4.667 3.960 0.000 0.000 0.303 451 G HA3 0.707 4.667 3.960 0.000 0.000 0.303 451 G C -2.326 172.549 174.900 -0.042 0.000 1.243 451 G CA -0.502 44.574 45.100 -0.039 0.000 0.826 451 G HN 0.221 nan 8.290 nan 0.000 0.498 452 L N -0.627 120.567 121.223 -0.049 0.000 2.612 452 L HA 0.566 4.906 4.340 0.000 0.000 0.256 452 L C -1.702 175.139 176.870 -0.049 0.000 0.949 452 L CA -0.732 54.081 54.840 -0.046 0.000 0.867 452 L CB 2.339 44.369 42.059 -0.048 0.000 1.417 452 L HN 0.463 nan 8.230 nan 0.000 0.414 453 L N 4.418 125.616 121.223 -0.041 0.000 2.372 453 L HA 0.551 4.891 4.340 0.000 0.000 0.273 453 L C -0.636 176.225 176.870 -0.015 0.000 0.989 453 L CA -0.175 54.642 54.840 -0.038 0.000 0.841 453 L CB 1.632 43.659 42.059 -0.053 0.000 1.225 453 L HN 0.455 nan 8.230 nan 0.000 0.414 454 L N 1.619 122.845 121.223 0.006 0.000 2.491 454 L HA 0.796 5.136 4.340 0.000 0.000 0.264 454 L C -0.005 176.906 176.870 0.068 0.000 1.053 454 L CA -0.616 54.255 54.840 0.051 0.000 0.858 454 L CB 2.033 44.146 42.059 0.091 0.000 1.519 454 L HN 0.384 nan 8.230 nan 0.000 0.508 455 T N -0.456 114.165 114.554 0.111 0.000 2.957 455 T HA 0.391 4.741 4.350 0.000 0.000 0.336 455 T C -1.593 173.142 174.700 0.058 0.000 1.462 455 T CA -0.783 61.360 62.100 0.072 0.000 1.073 455 T CB 1.976 70.859 68.868 0.024 0.000 1.319 455 T HN 0.652 nan 8.240 nan 0.000 0.485 456 R N 1.398 121.877 120.500 -0.034 0.000 2.637 456 R HA 0.761 5.101 4.340 0.000 0.000 0.291 456 R C -1.273 174.900 176.300 -0.213 0.000 0.963 456 R CA -0.881 55.064 56.100 -0.259 0.000 0.901 456 R CB 0.902 30.991 30.300 -0.352 0.000 1.160 456 R HN 0.287 nan 8.270 nan 0.000 0.457 457 D N 1.402 121.643 120.400 -0.265 0.000 2.399 457 D HA 0.253 4.893 4.640 0.000 0.000 0.241 457 D C 0.396 176.605 176.300 -0.152 0.000 1.133 457 D CA 0.606 54.505 54.000 -0.168 0.000 0.890 457 D CB 1.389 42.095 40.800 -0.156 0.000 1.201 457 D HN 0.705 nan 8.370 nan 0.000 0.432 458 G N -0.791 107.951 108.800 -0.098 0.000 2.990 458 G HA2 0.490 4.450 3.960 0.000 0.000 0.208 458 G HA3 0.490 4.450 3.960 0.000 0.000 0.208 458 G C 0.679 175.543 174.900 -0.061 0.000 1.334 458 G CA -0.149 44.905 45.100 -0.077 0.000 1.024 458 G HN 0.773 nan 8.290 nan 0.000 0.574 459 G N -0.883 107.890 108.800 -0.045 0.000 2.180 459 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 459 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 459 G C 0.476 175.354 174.900 -0.036 0.000 0.989 459 G CA 1.221 46.300 45.100 -0.035 0.000 0.692 459 G HN 1.120 nan 8.290 nan 0.000 0.526 460 N N -0.697 117.976 118.700 -0.044 0.000 2.547 460 N HA 0.284 5.024 4.740 0.000 0.000 0.285 460 N C 0.257 175.744 175.510 -0.039 0.000 1.600 460 N CA 0.632 53.657 53.050 -0.041 0.000 0.872 460 N CB 0.587 39.043 38.487 -0.053 0.000 1.412 460 N HN 0.225 nan 8.380 nan 0.000 0.489 461 S N 0.721 116.402 115.700 -0.032 0.000 2.563 461 S HA -0.009 4.461 4.470 0.000 0.000 0.294 461 S C 0.758 175.349 174.600 -0.015 0.000 1.279 461 S CA 0.522 58.708 58.200 -0.024 0.000 1.069 461 S CB -0.041 63.148 63.200 -0.018 0.000 0.828 461 S HN 0.581 nan 8.310 nan 0.000 0.497 462 N N 0.852 119.546 118.700 -0.009 0.000 2.809 462 N HA -0.244 4.496 4.740 0.000 0.000 0.244 462 N C 0.005 175.514 175.510 -0.001 0.000 1.018 462 N CA 1.263 54.313 53.050 -0.000 0.000 0.917 462 N CB -1.561 36.926 38.487 0.001 0.000 1.130 462 N HN 0.680 nan 8.380 nan 0.000 0.591 463 N N 1.448 120.144 118.700 -0.008 0.000 2.322 463 N HA 0.068 4.808 4.740 0.000 0.000 0.270 463 N C 1.203 176.712 175.510 -0.001 0.000 1.286 463 N CA -0.009 53.037 53.050 -0.007 0.000 0.948 463 N CB 0.470 38.949 38.487 -0.013 0.000 1.164 463 N HN -0.082 nan 8.380 nan 0.000 0.551 464 E N -0.695 119.505 120.200 -0.000 0.000 2.209 464 E HA -0.046 4.304 4.350 0.000 0.000 0.196 464 E C -0.075 176.531 176.600 0.010 0.000 0.993 464 E CA 0.976 57.379 56.400 0.005 0.000 0.819 464 E CB -0.177 29.525 29.700 0.004 0.000 0.745 464 E HN 0.341 nan 8.360 nan 0.000 0.477 465 S N 0.113 115.813 115.700 0.001 0.000 2.599 465 S HA 0.420 4.890 4.470 0.000 0.000 0.294 465 S C -0.638 173.948 174.600 -0.024 0.000 1.094 465 S CA -0.788 57.415 58.200 0.004 0.000 0.931 465 S CB 2.238 65.436 63.200 -0.003 0.000 1.093 465 S HN -0.088 nan 8.310 nan 0.000 0.488 466 E N 1.684 121.872 120.200 -0.019 0.000 2.265 466 E HA 0.385 4.735 4.350 0.000 0.000 0.262 466 E C -1.298 175.118 176.600 -0.306 0.000 0.889 466 E CA -0.463 55.828 56.400 -0.182 0.000 0.789 466 E CB 1.665 31.312 29.700 -0.089 0.000 1.221 466 E HN 0.366 nan 8.360 nan 0.000 0.414 467 I N 2.705 123.029 120.570 -0.410 0.000 2.396 467 I HA 0.313 4.483 4.170 0.000 0.000 0.292 467 I C -0.311 175.456 176.117 -0.584 0.000 0.999 467 I CA -0.147 60.977 61.300 -0.293 0.000 1.310 467 I CB 0.288 38.193 38.000 -0.158 0.000 1.404 467 I HN 0.275 nan 8.210 nan 0.000 0.496 468 F N 5.074 125.016 119.950 -0.012 0.000 2.518 468 F HA 0.644 5.171 4.527 0.000 0.000 0.323 468 F C 0.206 175.998 175.800 -0.015 0.000 1.129 468 F CA -0.707 57.284 58.000 -0.015 0.000 0.920 468 F CB 1.398 40.388 39.000 -0.016 0.000 1.160 468 F HN 0.268 nan 8.300 nan 0.000 0.440 469 R N 2.876 123.448 120.500 0.120 0.000 2.832 469 R HA 0.550 4.890 4.340 0.000 0.000 0.271 469 R C -2.695 173.642 176.300 0.062 0.000 0.996 469 R CA -2.112 54.029 56.100 0.068 0.000 0.977 469 R CB 1.526 31.840 30.300 0.023 0.000 1.168 469 R HN 0.290 nan 8.270 nan 0.000 0.482 470 P HA 0.085 nan 4.420 nan 0.000 0.270 470 P C -0.535 176.771 177.300 0.009 0.000 1.223 470 P CA 0.037 63.148 63.100 0.018 0.000 0.785 470 P CB 1.061 32.764 31.700 0.007 0.000 0.923 471 G N -1.093 107.705 108.800 -0.003 0.000 3.085 471 G HA2 0.729 4.689 3.960 0.000 0.000 0.264 471 G HA3 0.729 4.689 3.960 0.000 0.000 0.264 471 G C -0.444 174.438 174.900 -0.030 0.000 1.206 471 G CA -0.352 44.741 45.100 -0.011 0.000 0.809 471 G HN 0.829 nan 8.290 nan 0.000 0.592 472 G N -3.271 105.505 108.800 -0.040 0.000 2.371 472 G HA2 0.550 4.510 3.960 0.000 0.000 0.663 472 G HA3 0.550 4.510 3.960 0.000 0.000 0.663 472 G C 0.601 175.467 174.900 -0.056 0.000 1.311 472 G CA 0.956 46.016 45.100 -0.067 0.000 0.985 472 G HN 2.543 nan 8.290 nan 0.000 0.566 473 G N -0.776 107.979 108.800 -0.075 0.000 3.031 473 G HA2 0.010 3.970 3.960 0.000 0.000 0.198 473 G HA3 0.010 3.970 3.960 0.000 0.000 0.198 473 G C 0.092 174.969 174.900 -0.038 0.000 1.242 473 G CA 1.034 46.114 45.100 -0.033 0.000 0.878 473 G HN 1.567 nan 8.290 nan 0.000 0.493 474 D N 1.461 121.820 120.400 -0.069 0.000 2.352 474 D HA 0.485 5.125 4.640 0.000 0.000 0.245 474 D C 1.581 177.746 176.300 -0.225 0.000 1.224 474 D CA -0.433 53.520 54.000 -0.078 0.000 0.879 474 D CB 1.045 41.808 40.800 -0.061 0.000 1.057 474 D HN 0.065 nan 8.370 nan 0.000 0.491 475 M N 3.454 122.886 119.600 -0.279 0.000 2.446 475 M HA -0.033 4.447 4.480 0.000 0.000 0.263 475 M C 1.783 177.393 176.300 -1.151 0.000 1.066 475 M CA 1.014 55.864 55.300 -0.750 0.000 1.087 475 M CB -0.115 32.005 32.600 -0.801 0.000 1.406 475 M HN 0.335 nan 8.290 nan 0.000 0.459 476 R N -0.416 119.742 120.500 -0.570 0.000 2.081 476 R HA -0.134 4.206 4.340 0.000 0.000 0.235 476 R C 1.291 177.395 176.300 -0.327 0.000 1.131 476 R CA 1.396 57.259 56.100 -0.395 0.000 0.960 476 R CB -0.484 29.783 30.300 -0.055 0.000 0.856 476 R HN 0.319 nan 8.270 nan 0.000 0.436 477 D N -0.037 120.200 120.400 -0.270 0.000 2.351 477 D HA -0.092 4.548 4.640 0.000 0.000 0.216 477 D C 1.062 177.242 176.300 -0.200 0.000 0.968 477 D CA 0.868 54.766 54.000 -0.169 0.000 0.899 477 D CB -0.171 40.551 40.800 -0.131 0.000 0.907 477 D HN 0.331 nan 8.370 nan 0.000 0.514 478 N N -1.038 117.413 118.700 -0.415 0.000 2.402 478 N HA -0.016 4.724 4.740 0.000 0.000 0.174 478 N C 1.550 177.088 175.510 0.047 0.000 1.027 478 N CA 0.232 53.080 53.050 -0.338 0.000 0.891 478 N CB 0.156 38.199 38.487 -0.741 0.000 1.016 478 N HN 0.331 nan 8.380 nan 0.000 0.439 479 W N 1.473 122.778 121.300 0.008 0.000 2.453 479 W HA 0.108 4.768 4.660 -0.000 0.000 0.289 479 W C 2.445 179.010 176.519 0.077 0.000 1.215 479 W CA -0.521 56.845 57.345 0.036 0.000 1.297 479 W CB -0.107 29.375 29.460 0.037 0.000 1.113 479 W HN -0.035 nan 8.180 nan 0.000 0.551 480 R N 1.475 122.126 120.500 0.253 0.000 2.127 480 R HA -0.191 4.149 4.340 0.000 0.000 0.238 480 R C 2.336 178.775 176.300 0.232 0.000 1.134 480 R CA 2.072 58.293 56.100 0.201 0.000 0.975 480 R CB -0.364 30.000 30.300 0.107 0.000 0.865 480 R HN 0.136 nan 8.270 nan 0.000 0.447 481 S N -0.362 115.444 115.700 0.177 0.000 2.447 481 S HA -0.047 4.423 4.470 0.000 0.000 0.233 481 S C 1.457 176.256 174.600 0.330 0.000 1.006 481 S CA 0.731 59.021 58.200 0.150 0.000 0.957 481 S CB 0.100 63.334 63.200 0.055 0.000 0.773 481 S HN 0.316 nan 8.310 nan 0.000 0.507 482 E N 0.872 121.279 120.200 0.346 0.000 2.251 482 E HA 0.275 4.625 4.350 0.000 0.000 0.194 482 E C 1.635 178.432 176.600 0.328 0.000 0.964 482 E CA 0.321 56.926 56.400 0.342 0.000 0.868 482 E CB 0.011 29.858 29.700 0.245 0.000 0.828 482 E HN 0.521 nan 8.360 nan 0.000 0.481 483 L N 1.249 122.663 121.223 0.318 0.000 2.607 483 L HA 0.021 4.362 4.340 0.000 0.000 0.228 483 L C 2.120 179.077 176.870 0.145 0.000 1.123 483 L CA -0.085 54.937 54.840 0.304 0.000 0.890 483 L CB -0.390 41.815 42.059 0.244 0.000 1.103 483 L HN 0.136 nan 8.230 nan 0.000 0.468 484 Y N 1.495 121.853 120.300 0.097 0.000 2.102 484 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 484 Y C 2.122 177.991 175.900 -0.051 0.000 1.178 484 Y CA 1.590 59.705 58.100 0.025 0.000 1.146 484 Y CB -1.078 37.383 38.460 0.001 0.000 0.968 484 Y HN 0.211 nan 8.280 nan 0.000 0.504 485 K N -0.859 118.832 120.400 -1.182 0.000 2.569 485 K HA 0.080 4.400 4.320 0.000 0.000 0.193 485 K C -1.113 175.012 176.600 -0.792 0.000 1.026 485 K CA 0.049 55.763 56.287 -0.955 0.000 1.093 485 K CB -0.434 31.310 32.500 -1.260 0.000 0.849 485 K HN 0.345 nan 8.250 nan 0.000 0.509 486 Y N 1.659 121.842 120.300 -0.195 0.000 2.587 486 Y HA 0.412 4.962 4.550 -0.000 0.000 0.337 486 Y C -0.423 175.446 175.900 -0.051 0.000 1.065 486 Y CA -1.135 56.901 58.100 -0.106 0.000 1.126 486 Y CB 1.987 40.390 38.460 -0.095 0.000 1.279 486 Y HN 0.032 nan 8.280 nan 0.000 0.489 487 K N -0.977 119.518 120.400 0.158 0.000 2.589 487 K HA 0.646 4.966 4.320 0.000 0.000 0.265 487 K C -2.541 174.097 176.600 0.063 0.000 0.935 487 K CA -0.864 55.473 56.287 0.084 0.000 0.850 487 K CB 1.764 34.294 32.500 0.051 0.000 1.372 487 K HN 0.449 nan 8.250 nan 0.000 0.420 488 V N 3.070 123.010 119.914 0.043 0.000 2.370 488 V HA 0.445 4.565 4.120 0.000 0.000 0.279 488 V C -0.993 175.114 176.094 0.022 0.000 1.029 488 V CA -0.540 61.775 62.300 0.026 0.000 0.870 488 V CB 1.465 33.298 31.823 0.016 0.000 0.984 488 V HN 0.578 nan 8.190 nan 0.000 0.451 489 V N 7.011 126.936 119.914 0.018 0.000 2.628 489 V HA 0.524 4.644 4.120 0.000 0.000 0.306 489 V C 0.092 176.192 176.094 0.010 0.000 1.045 489 V CA -0.957 61.352 62.300 0.015 0.000 0.905 489 V CB 2.009 33.841 31.823 0.015 0.000 0.997 489 V HN 0.926 nan 8.190 nan 0.000 0.436 490 K N 5.562 125.967 120.400 0.009 0.000 2.379 490 K HA 0.342 4.662 4.320 0.000 0.000 0.284 490 K C -0.677 175.927 176.600 0.005 0.000 1.044 490 K CA -0.154 56.136 56.287 0.007 0.000 0.974 490 K CB 0.408 32.913 32.500 0.007 0.000 0.962 490 K HN 0.502 nan 8.250 nan 0.000 0.474 491 I N 3.553 124.125 120.570 0.004 0.000 2.493 491 I HA 0.204 4.374 4.170 0.000 0.000 0.298 491 I C 0.423 176.541 176.117 0.002 0.000 0.998 491 I CA -0.517 60.785 61.300 0.003 0.000 1.137 491 I CB 1.921 39.922 38.000 0.002 0.000 1.310 491 I HN 0.760 nan 8.210 nan 0.000 0.445 492 E N 0.000 120.201 120.200 0.002 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.401 56.400 0.001 0.000 0.976 492 E CB 0.000 29.701 29.700 0.002 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440