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 3a0s_1_A DATA FIRST_RESID 423 DATA SEQUENCE METAIITLSK DGRITEWNKK AEQLFGLKKE NVLGRRLKDL PDFEEIGSVA DATA SEQUENCE ESVFENKEPV FLNFYKFGER YFNIRFSPFR NAKTQLLEGV IITIDD 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 423 M HA 0.000 nan 4.480 nan 0.000 0.227 423 M C 0.000 176.306 176.300 0.010 0.000 1.140 423 M CA 0.000 55.302 55.300 0.003 0.000 0.988 423 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 424 E N -1.501 118.688 120.200 -0.019 0.000 2.413 424 E HA 0.744 5.093 4.350 -0.000 0.000 0.277 424 E C -1.212 175.354 176.600 -0.056 0.000 0.958 424 E CA -0.825 55.562 56.400 -0.021 0.000 0.779 424 E CB 1.795 31.487 29.700 -0.013 0.000 1.278 424 E HN 1.155 nan 8.360 nan 0.000 0.456 425 T N -0.824 113.692 114.554 -0.063 0.000 4.221 425 T HA -0.151 4.199 4.350 -0.000 0.000 0.343 425 T C -0.028 174.592 174.700 -0.133 0.000 0.755 425 T CA 0.671 62.720 62.100 -0.084 0.000 1.949 425 T CB -1.974 66.854 68.868 -0.066 0.000 1.874 425 T HN 0.917 nan 8.240 nan 0.000 0.890 426 A N 0.964 123.674 122.820 -0.183 0.000 2.409 426 A HA 0.682 5.002 4.320 -0.000 0.000 0.267 426 A C 0.390 177.827 177.584 -0.246 0.000 1.127 426 A CA -0.184 51.694 52.037 -0.265 0.000 0.795 426 A CB 0.215 18.992 19.000 -0.372 0.000 1.061 426 A HN 0.675 nan 8.150 nan 0.000 0.502 427 I N 3.224 123.639 120.570 -0.258 0.000 2.436 427 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 427 I C -0.694 175.272 176.117 -0.252 0.000 1.010 427 I CA -0.229 60.945 61.300 -0.210 0.000 1.098 427 I CB 1.772 39.687 38.000 -0.143 0.000 1.266 427 I HN 0.501 nan 8.210 nan 0.000 0.434 428 I N 5.258 125.705 120.570 -0.206 0.000 2.418 428 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 428 I C -0.466 175.636 176.117 -0.026 0.000 1.008 428 I CA -0.317 60.912 61.300 -0.119 0.000 1.104 428 I CB 2.098 39.993 38.000 -0.174 0.000 1.264 428 I HN 0.455 nan 8.210 nan 0.000 0.438 429 T N 6.975 121.551 114.554 0.037 0.000 2.824 429 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 429 T C -0.244 174.526 174.700 0.117 0.000 0.995 429 T CA -0.498 61.650 62.100 0.079 0.000 1.009 429 T CB 1.351 70.244 68.868 0.042 0.000 0.955 429 T HN 0.268 nan 8.240 nan 0.000 0.452 430 L N 2.464 123.782 121.223 0.158 0.000 2.346 430 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 430 L C 0.949 177.883 176.870 0.105 0.000 1.007 430 L CA -1.026 53.873 54.840 0.098 0.000 0.818 430 L CB 2.001 44.096 42.059 0.059 0.000 1.284 430 L HN 0.746 nan 8.230 nan 0.000 0.424 431 S N 0.812 116.528 115.700 0.027 0.000 2.641 431 S HA 0.124 4.594 4.470 -0.000 0.000 0.261 431 S C 0.858 175.332 174.600 -0.209 0.000 1.257 431 S CA -0.445 57.737 58.200 -0.030 0.000 0.983 431 S CB 0.757 63.942 63.200 -0.025 0.000 0.990 431 S HN 0.785 nan 8.310 nan 0.000 0.572 432 K N -0.400 119.826 120.400 -0.290 0.000 2.442 432 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 432 K C 0.082 176.390 176.600 -0.487 0.000 1.042 432 K CA 1.230 57.140 56.287 -0.628 0.000 0.958 432 K CB -0.302 31.983 32.500 -0.359 0.000 0.766 432 K HN 0.518 nan 8.250 nan 0.000 0.474 433 D N 0.554 120.800 120.400 -0.256 0.000 2.340 433 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 433 D C 0.750 176.961 176.300 -0.147 0.000 1.081 433 D CA 0.700 54.593 54.000 -0.178 0.000 0.842 433 D CB 0.914 41.651 40.800 -0.104 0.000 0.934 433 D HN 0.514 nan 8.370 nan 0.000 0.511 434 G N 1.874 110.575 108.800 -0.165 0.000 2.157 434 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 434 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 434 G C 0.321 175.185 174.900 -0.060 0.000 0.979 434 G CA -0.384 44.656 45.100 -0.100 0.000 0.650 434 G HN 0.251 nan 8.290 nan 0.000 0.529 435 R N -0.263 120.202 120.500 -0.057 0.000 2.410 435 R HA 0.544 4.884 4.340 -0.000 0.000 0.288 435 R C 0.507 176.796 176.300 -0.018 0.000 1.051 435 R CA -0.668 55.407 56.100 -0.042 0.000 1.021 435 R CB 1.041 31.316 30.300 -0.040 0.000 1.032 435 R HN 0.274 nan 8.270 nan 0.000 0.481 436 I N 2.364 122.916 120.570 -0.030 0.000 2.436 436 I HA -0.055 4.115 4.170 -0.000 0.000 0.289 436 I C 1.561 177.687 176.117 0.014 0.000 1.083 436 I CA 0.443 61.745 61.300 0.003 0.000 1.372 436 I CB 1.067 39.046 38.000 -0.036 0.000 1.408 436 I HN 0.797 nan 8.210 nan 0.000 0.516 437 T N 1.104 115.690 114.554 0.052 0.000 2.971 437 T HA 0.300 4.650 4.350 -0.000 0.000 0.252 437 T C 0.462 175.195 174.700 0.056 0.000 1.022 437 T CA -0.138 61.991 62.100 0.049 0.000 0.980 437 T CB 0.228 69.137 68.868 0.069 0.000 1.044 437 T HN 0.540 nan 8.240 nan 0.000 0.501 438 E N 0.030 120.279 120.200 0.082 0.000 2.331 438 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 438 E C -2.047 174.670 176.600 0.195 0.000 0.895 438 E CA -0.929 55.525 56.400 0.091 0.000 0.753 438 E CB 2.271 31.985 29.700 0.024 0.000 1.216 438 E HN 0.306 nan 8.360 nan 0.000 0.434 439 W N 5.210 126.477 121.300 -0.054 0.000 2.916 439 W HA 0.128 4.788 4.660 -0.000 0.000 0.317 439 W C -1.368 175.129 176.519 -0.037 0.000 1.047 439 W CA -0.532 56.780 57.345 -0.055 0.000 1.234 439 W CB 0.924 30.342 29.460 -0.070 0.000 1.143 439 W HN 0.697 nan 8.180 nan 0.000 0.372 440 N N 3.245 121.895 118.700 -0.085 0.000 2.405 440 N HA 0.206 4.946 4.740 -0.000 0.000 0.269 440 N C 0.880 176.358 175.510 -0.053 0.000 1.249 440 N CA -0.018 53.004 53.050 -0.047 0.000 0.974 440 N CB 0.757 39.194 38.487 -0.083 0.000 1.204 440 N HN 0.251 nan 8.380 nan 0.000 0.565 441 K N -0.172 120.214 120.400 -0.023 0.000 2.147 441 K HA -0.035 4.284 4.320 -0.000 0.000 0.205 441 K C 1.375 177.939 176.600 -0.059 0.000 1.049 441 K CA 0.930 57.212 56.287 -0.008 0.000 0.936 441 K CB -0.066 32.433 32.500 -0.001 0.000 0.722 441 K HN 0.487 nan 8.250 nan 0.000 0.446 442 K N 0.578 120.910 120.400 -0.113 0.000 2.097 442 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 442 K C 2.124 178.571 176.600 -0.256 0.000 1.050 442 K CA 1.088 57.280 56.287 -0.159 0.000 0.938 442 K CB -0.261 32.145 32.500 -0.156 0.000 0.718 442 K HN 0.100 nan 8.250 nan 0.000 0.442 443 A N 1.636 124.247 122.820 -0.349 0.000 1.930 443 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 443 A C 2.047 179.492 177.584 -0.233 0.000 1.175 443 A CA 1.410 53.126 52.037 -0.534 0.000 0.627 443 A CB -0.339 17.975 19.000 -1.143 0.000 0.815 443 A HN 0.373 nan 8.150 nan 0.000 0.443 444 E N -0.316 119.870 120.200 -0.024 0.000 2.058 444 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 444 E C 2.278 178.947 176.600 0.116 0.000 0.997 444 E CA 1.581 58.131 56.400 0.249 0.000 0.801 444 E CB -0.221 29.611 29.700 0.219 0.000 0.746 444 E HN 0.753 nan 8.360 nan 0.000 0.450 445 Q N 0.134 119.932 119.800 -0.004 0.000 2.119 445 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 445 Q C 2.221 178.166 176.000 -0.093 0.000 0.972 445 Q CA 0.774 56.557 55.803 -0.032 0.000 0.847 445 Q CB -0.023 28.684 28.738 -0.052 0.000 0.903 445 Q HN 0.163 nan 8.270 nan 0.000 0.433 446 L N -0.861 120.209 121.223 -0.255 0.000 2.095 446 L HA -0.038 4.301 4.340 -0.000 0.000 0.204 446 L C 1.254 177.857 176.870 -0.444 0.000 1.080 446 L CA 1.752 56.294 54.840 -0.497 0.000 0.759 446 L CB -0.048 41.423 42.059 -0.981 0.000 0.914 446 L HN 0.076 nan 8.230 nan 0.000 0.439 447 F N -0.366 119.598 119.950 0.024 0.000 2.731 447 F HA 0.439 4.966 4.527 -0.000 0.000 0.298 447 F C 1.846 177.782 175.800 0.225 0.000 1.106 447 F CA 0.180 58.281 58.000 0.168 0.000 1.329 447 F CB -0.425 38.769 39.000 0.324 0.000 1.100 447 F HN 0.129 nan 8.300 nan 0.000 0.592 448 G N 1.358 110.351 108.800 0.322 0.000 2.147 448 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 448 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 448 G C -0.110 174.932 174.900 0.237 0.000 1.005 448 G CA 0.048 45.288 45.100 0.233 0.000 0.713 448 G HN 0.284 nan 8.290 nan 0.000 0.515 449 L N -0.291 121.133 121.223 0.335 0.000 2.341 449 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 449 L C 0.594 177.573 176.870 0.182 0.000 1.005 449 L CA -1.042 53.909 54.840 0.185 0.000 0.818 449 L CB 1.741 43.839 42.059 0.065 0.000 1.259 449 L HN -0.015 nan 8.230 nan 0.000 0.418 450 K N 1.701 122.115 120.400 0.024 0.000 2.237 450 K HA 0.093 4.413 4.320 -0.000 0.000 0.270 450 K C 0.838 177.345 176.600 -0.156 0.000 1.015 450 K CA -0.281 56.016 56.287 0.017 0.000 0.949 450 K CB 1.486 33.985 32.500 -0.001 0.000 0.976 450 K HN 0.445 nan 8.250 nan 0.000 0.472 451 K N 2.673 123.055 120.400 -0.029 0.000 2.074 451 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 451 K C 1.494 177.980 176.600 -0.190 0.000 1.048 451 K CA 2.025 58.241 56.287 -0.118 0.000 0.926 451 K CB 0.136 32.701 32.500 0.108 0.000 0.713 451 K HN 0.664 nan 8.250 nan 0.000 0.444 452 E N 0.131 120.265 120.200 -0.110 0.000 2.268 452 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 452 E C 0.850 177.365 176.600 -0.141 0.000 0.995 452 E CA 1.365 57.705 56.400 -0.101 0.000 0.836 452 E CB -0.461 29.205 29.700 -0.057 0.000 0.763 452 E HN 0.536 nan 8.360 nan 0.000 0.491 453 N N 0.612 119.199 118.700 -0.189 0.000 2.463 453 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 453 N C 1.642 176.976 175.510 -0.292 0.000 1.078 453 N CA 0.828 53.757 53.050 -0.202 0.000 0.902 453 N CB 0.713 39.099 38.487 -0.168 0.000 0.970 453 N HN 0.210 nan 8.380 nan 0.000 0.451 454 V N -2.849 116.808 119.914 -0.429 0.000 3.562 454 V HA 0.290 4.410 4.120 -0.000 0.000 0.270 454 V C 0.524 176.404 176.094 -0.357 0.000 1.418 454 V CA -0.254 61.735 62.300 -0.519 0.000 1.033 454 V CB -0.174 31.030 31.823 -1.032 0.000 0.820 454 V HN 0.018 nan 8.190 nan 0.000 0.441 455 L N 2.662 123.723 121.223 -0.269 0.000 2.525 455 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 455 L C 1.604 178.404 176.870 -0.116 0.000 1.218 455 L CA 1.631 56.380 54.840 -0.151 0.000 0.878 455 L CB 0.429 42.432 42.059 -0.093 0.000 1.127 455 L HN 0.628 nan 8.230 nan 0.000 0.492 456 G N 2.891 111.640 108.800 -0.084 0.000 2.225 456 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 456 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 456 G C 0.434 175.288 174.900 -0.077 0.000 0.988 456 G CA -0.143 44.917 45.100 -0.067 0.000 0.625 456 G HN 0.582 nan 8.290 nan 0.000 0.527 457 R N 0.261 120.697 120.500 -0.108 0.000 2.532 457 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 457 R C 0.259 176.503 176.300 -0.093 0.000 1.032 457 R CA -0.936 55.100 56.100 -0.106 0.000 1.089 457 R CB 0.574 30.789 30.300 -0.141 0.000 1.098 457 R HN 0.036 nan 8.270 nan 0.000 0.526 458 R N 2.092 122.549 120.500 -0.072 0.000 2.401 458 R HA -0.023 4.317 4.340 -0.000 0.000 0.299 458 R C 1.191 177.455 176.300 -0.060 0.000 1.064 458 R CA -0.114 55.952 56.100 -0.057 0.000 1.000 458 R CB 0.429 30.706 30.300 -0.039 0.000 0.973 458 R HN 0.510 nan 8.270 nan 0.000 0.438 459 L N 5.277 126.468 121.223 -0.052 0.000 2.081 459 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 459 L C 2.050 178.933 176.870 0.021 0.000 1.080 459 L CA 2.009 56.816 54.840 -0.055 0.000 0.754 459 L CB -0.321 41.728 42.059 -0.016 0.000 0.893 459 L HN 0.635 nan 8.230 nan 0.000 0.433 460 K N -2.102 118.322 120.400 0.039 0.000 2.442 460 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 460 K C 1.065 177.701 176.600 0.060 0.000 1.042 460 K CA 1.342 57.672 56.287 0.071 0.000 0.958 460 K CB -0.389 32.140 32.500 0.049 0.000 0.766 460 K HN 0.268 nan 8.250 nan 0.000 0.474 461 D N 1.149 121.565 120.400 0.026 0.000 2.347 461 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 461 D C 0.229 176.551 176.300 0.037 0.000 0.985 461 D CA 0.457 54.467 54.000 0.018 0.000 0.879 461 D CB 0.126 40.918 40.800 -0.013 0.000 0.919 461 D HN 0.231 nan 8.370 nan 0.000 0.526 462 L N 2.083 123.348 121.223 0.070 0.000 2.281 462 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 462 L C -2.225 174.786 176.870 0.236 0.000 1.074 462 L CA -1.916 53.005 54.840 0.135 0.000 0.817 462 L CB 0.896 43.018 42.059 0.105 0.000 1.168 462 L HN -0.379 nan 8.230 nan 0.000 0.434 463 P HA 0.015 nan 4.420 nan 0.000 0.261 463 P C -0.364 177.017 177.300 0.134 0.000 1.183 463 P CA 0.602 63.772 63.100 0.117 0.000 0.761 463 P CB 0.494 32.240 31.700 0.077 0.000 0.785 464 D N 0.941 121.365 120.400 0.040 0.000 2.225 464 D HA -0.160 4.480 4.640 -0.000 0.000 0.166 464 D C 0.407 176.611 176.300 -0.160 0.000 0.952 464 D CA 1.008 54.926 54.000 -0.136 0.000 1.000 464 D CB -1.745 38.926 40.800 -0.214 0.000 1.087 464 D HN 0.358 nan 8.370 nan 0.000 0.509 465 F N 0.846 120.886 119.950 0.151 0.000 2.653 465 F HA 0.262 4.789 4.527 0.001 0.000 0.304 465 F C 1.864 177.727 175.800 0.105 0.000 1.092 465 F CA 0.042 58.125 58.000 0.138 0.000 1.279 465 F CB 0.399 39.424 39.000 0.043 0.000 1.044 465 F HN -0.165 nan 8.300 nan 0.000 0.564 466 E N 0.774 121.102 120.200 0.212 0.000 2.058 466 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 466 E C 2.031 178.716 176.600 0.142 0.000 0.997 466 E CA 1.593 58.081 56.400 0.146 0.000 0.801 466 E CB -0.184 29.573 29.700 0.094 0.000 0.746 466 E HN 0.497 nan 8.360 nan 0.000 0.450 467 E N 0.451 120.746 120.200 0.158 0.000 2.047 467 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 467 E C 2.030 178.740 176.600 0.184 0.000 0.987 467 E CA 0.925 57.429 56.400 0.172 0.000 0.799 467 E CB -0.104 29.736 29.700 0.233 0.000 0.752 467 E HN 0.217 nan 8.360 nan 0.000 0.449 468 I N 0.864 121.567 120.570 0.222 0.000 2.264 468 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 468 I C 2.473 178.742 176.117 0.254 0.000 1.111 468 I CA 1.300 62.745 61.300 0.242 0.000 1.382 468 I CB -0.460 37.667 38.000 0.212 0.000 1.060 468 I HN 0.281 nan 8.210 nan 0.000 0.418 469 G N -0.367 108.556 108.800 0.205 0.000 2.418 469 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 469 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 469 G C 1.761 176.715 174.900 0.089 0.000 1.158 469 G CA 0.948 46.135 45.100 0.146 0.000 0.771 469 G HN 0.365 nan 8.290 nan 0.000 0.545 470 S N -0.056 115.688 115.700 0.074 0.000 2.368 470 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 470 S C 2.515 177.102 174.600 -0.022 0.000 1.029 470 S CA 1.104 59.323 58.200 0.032 0.000 0.988 470 S CB -0.226 62.997 63.200 0.039 0.000 0.838 470 S HN 0.182 nan 8.310 nan 0.000 0.462 471 V N 2.081 121.949 119.914 -0.077 0.000 2.343 471 V HA -0.201 3.918 4.120 -0.000 0.000 0.247 471 V C 2.629 178.505 176.094 -0.363 0.000 1.051 471 V CA 1.666 63.788 62.300 -0.298 0.000 1.036 471 V CB -1.208 30.277 31.823 -0.565 0.000 0.654 471 V HN 0.538 nan 8.190 nan 0.000 0.451 472 A N -0.381 122.349 122.820 -0.149 0.000 1.933 472 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 472 A C 2.175 179.799 177.584 0.068 0.000 1.175 472 A CA 1.848 53.928 52.037 0.072 0.000 0.628 472 A CB -0.438 18.721 19.000 0.265 0.000 0.814 472 A HN 0.633 nan 8.150 nan 0.000 0.444 473 E N -0.624 119.596 120.200 0.035 0.000 2.051 473 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 473 E C 2.297 178.946 176.600 0.082 0.000 0.991 473 E CA 1.293 57.724 56.400 0.052 0.000 0.799 473 E CB -0.234 29.479 29.700 0.022 0.000 0.748 473 E HN 0.584 nan 8.360 nan 0.000 0.449 474 S N 0.264 115.973 115.700 0.014 0.000 2.368 474 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 474 S C 2.155 176.761 174.600 0.010 0.000 1.030 474 S CA 0.929 59.130 58.200 0.002 0.000 0.999 474 S CB -0.129 63.045 63.200 -0.043 0.000 0.844 474 S HN 0.067 nan 8.310 nan 0.000 0.459 475 V N 1.237 121.144 119.914 -0.012 0.000 2.287 475 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 475 V C 1.989 178.133 176.094 0.085 0.000 1.053 475 V CA 2.187 64.502 62.300 0.024 0.000 1.027 475 V CB -0.866 30.976 31.823 0.031 0.000 0.646 475 V HN 0.626 nan 8.190 nan 0.000 0.447 476 F N 1.133 121.076 119.950 -0.011 0.000 2.075 476 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 476 F C 2.488 178.273 175.800 -0.025 0.000 1.113 476 F CA 2.192 60.180 58.000 -0.020 0.000 1.218 476 F CB -0.261 38.722 39.000 -0.027 0.000 0.984 476 F HN 0.187 nan 8.300 nan 0.000 0.472 477 E N -0.256 120.021 120.200 0.129 0.000 2.160 477 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 477 E C 1.498 178.062 176.600 -0.060 0.000 0.991 477 E CA 1.185 57.600 56.400 0.025 0.000 0.810 477 E CB -0.275 29.470 29.700 0.075 0.000 0.742 477 E HN 0.491 nan 8.360 nan 0.000 0.466 478 N N 0.518 119.191 118.700 -0.044 0.000 2.398 478 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 478 N C -0.252 175.214 175.510 -0.072 0.000 1.122 478 N CA 0.305 53.327 53.050 -0.047 0.000 0.866 478 N CB 0.414 38.889 38.487 -0.019 0.000 0.970 478 N HN 0.109 nan 8.380 nan 0.000 0.462 479 K N 0.494 120.818 120.400 -0.127 0.000 3.020 479 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 479 K C -0.726 175.840 176.600 -0.056 0.000 1.067 479 K CA 0.878 57.080 56.287 -0.142 0.000 0.780 479 K CB -1.533 30.877 32.500 -0.150 0.000 1.220 479 K HN 0.415 nan 8.250 nan 0.000 0.483 480 E N 0.378 120.568 120.200 -0.017 0.000 2.272 480 E HA 0.288 4.638 4.350 -0.000 0.000 0.269 480 E C -2.511 174.125 176.600 0.061 0.000 0.877 480 E CA -2.416 53.997 56.400 0.021 0.000 0.755 480 E CB 2.367 32.078 29.700 0.018 0.000 1.192 480 E HN -0.088 nan 8.360 nan 0.000 0.422 481 P HA 0.119 nan 4.420 nan 0.000 0.272 481 P C -0.641 176.754 177.300 0.159 0.000 1.230 481 P CA -0.280 62.907 63.100 0.145 0.000 0.788 481 P CB 0.937 32.724 31.700 0.145 0.000 0.949 482 V N 2.568 122.620 119.914 0.231 0.000 2.638 482 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 482 V C -0.726 175.600 176.094 0.386 0.000 1.052 482 V CA -0.523 61.920 62.300 0.238 0.000 0.885 482 V CB 1.736 33.623 31.823 0.105 0.000 0.999 482 V HN 0.478 nan 8.190 nan 0.000 0.424 483 F N 6.008 126.070 119.950 0.187 0.000 2.444 483 F HA 0.759 5.286 4.527 -0.000 0.000 0.342 483 F C -0.861 175.061 175.800 0.203 0.000 1.121 483 F CA -0.565 57.547 58.000 0.187 0.000 0.997 483 F CB 1.090 40.163 39.000 0.121 0.000 1.130 483 F HN 0.310 nan 8.300 nan 0.000 0.454 484 L N 6.221 127.210 121.223 -0.389 0.000 2.329 484 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 484 L C -0.871 175.647 176.870 -0.586 0.000 1.014 484 L CA -1.013 53.682 54.840 -0.241 0.000 0.814 484 L CB 1.717 43.833 42.059 0.095 0.000 1.257 484 L HN 0.682 nan 8.230 nan 0.000 0.424 485 N N 0.972 119.543 118.700 -0.216 0.000 2.471 485 N HA 0.509 5.248 4.740 -0.000 0.000 0.288 485 N C -0.240 175.405 175.510 0.226 0.000 1.220 485 N CA -1.075 51.922 53.050 -0.088 0.000 0.893 485 N CB 0.637 39.157 38.487 0.056 0.000 1.256 485 N HN 0.491 nan 8.380 nan 0.000 0.534 486 F N -3.065 116.968 119.950 0.138 0.000 3.027 486 F HA -0.237 4.290 4.527 -0.000 0.000 0.276 486 F C -0.717 175.352 175.800 0.448 0.000 0.967 486 F CA 0.356 58.495 58.000 0.232 0.000 0.929 486 F CB -1.876 37.069 39.000 -0.091 0.000 0.873 486 F HN 0.547 nan 8.300 nan 0.000 0.787 487 Y N 2.173 122.710 120.300 0.395 0.000 2.404 487 Y HA 0.355 4.906 4.550 0.001 0.000 0.344 487 Y C 0.650 176.762 175.900 0.354 0.000 0.995 487 Y CA -0.975 57.333 58.100 0.347 0.000 1.201 487 Y CB 0.440 39.060 38.460 0.267 0.000 1.151 487 Y HN 0.099 nan 8.280 nan 0.000 0.517 488 K N 6.184 126.530 120.400 -0.090 0.000 2.276 488 K HA 0.289 4.609 4.320 -0.000 0.000 0.283 488 K C -1.894 174.722 176.600 0.028 0.000 1.044 488 K CA -0.261 55.887 56.287 -0.232 0.000 0.944 488 K CB 0.423 32.571 32.500 -0.587 0.000 1.012 488 K HN 0.653 nan 8.250 nan 0.000 0.472 489 F N 3.456 123.495 119.950 0.148 0.000 2.617 489 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 489 F C 0.498 176.396 175.800 0.164 0.000 1.179 489 F CA 0.645 58.754 58.000 0.181 0.000 0.965 489 F CB 1.537 40.675 39.000 0.230 0.000 1.232 489 F HN 0.879 nan 8.300 nan 0.000 0.461 490 G N 4.528 113.388 108.800 0.100 0.000 2.591 490 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.298 490 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.298 490 G C 0.754 175.679 174.900 0.041 0.000 1.195 490 G CA 0.703 45.867 45.100 0.106 0.000 0.989 490 G HN 0.721 nan 8.290 nan 0.000 0.551 491 E N 0.907 121.149 120.200 0.071 0.000 2.479 491 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 491 E C 1.156 177.735 176.600 -0.035 0.000 1.049 491 E CA 0.097 56.503 56.400 0.009 0.000 0.870 491 E CB 0.092 29.809 29.700 0.028 0.000 0.944 491 E HN 0.452 nan 8.360 nan 0.000 0.492 492 R N -0.823 119.659 120.500 -0.030 0.000 2.867 492 R HA 0.350 4.690 4.340 -0.000 0.000 0.268 492 R C -1.309 174.795 176.300 -0.327 0.000 1.014 492 R CA -0.873 55.109 56.100 -0.197 0.000 0.946 492 R CB 1.059 31.143 30.300 -0.361 0.000 1.208 492 R HN -0.020 nan 8.270 nan 0.000 0.477 493 Y N 0.383 120.513 120.300 -0.283 0.000 2.361 493 Y HA 0.426 4.975 4.550 -0.002 0.000 0.332 493 Y C -0.314 175.258 175.900 -0.546 0.000 1.101 493 Y CA -0.137 57.851 58.100 -0.187 0.000 1.137 493 Y CB 1.046 39.482 38.460 -0.041 0.000 1.207 493 Y HN 0.325 nan 8.280 nan 0.000 0.463 494 F N 1.118 121.170 119.950 0.170 0.000 2.577 494 F HA 0.405 4.933 4.527 0.001 0.000 0.318 494 F C -0.288 175.504 175.800 -0.014 0.000 1.065 494 F CA -1.325 56.705 58.000 0.051 0.000 0.929 494 F CB 1.257 40.292 39.000 0.059 0.000 1.237 494 F HN 0.395 nan 8.300 nan 0.000 0.468 495 N N 2.363 121.122 118.700 0.099 0.000 2.514 495 N HA 0.486 5.226 4.740 -0.000 0.000 0.277 495 N C -0.911 174.547 175.510 -0.086 0.000 1.126 495 N CA -0.015 52.986 53.050 -0.080 0.000 0.978 495 N CB 0.961 39.492 38.487 0.075 0.000 1.106 495 N HN 0.436 nan 8.380 nan 0.000 0.461 496 I N 1.164 121.577 120.570 -0.263 0.000 2.499 496 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 496 I C 0.144 176.101 176.117 -0.266 0.000 1.048 496 I CA -0.696 60.439 61.300 -0.275 0.000 1.062 496 I CB 2.185 39.993 38.000 -0.322 0.000 1.238 496 I HN 0.177 nan 8.210 nan 0.000 0.426 497 R N 5.186 125.568 120.500 -0.196 0.000 2.514 497 R HA 0.662 5.002 4.340 -0.000 0.000 0.301 497 R C -1.783 174.404 176.300 -0.187 0.000 0.962 497 R CA -0.523 55.596 56.100 0.033 0.000 0.882 497 R CB 1.428 31.853 30.300 0.209 0.000 1.143 497 R HN 0.368 nan 8.270 nan 0.000 0.452 498 F N 1.254 121.257 119.950 0.088 0.000 2.449 498 F HA 0.369 4.895 4.527 -0.001 0.000 0.342 498 F C -0.256 175.612 175.800 0.113 0.000 1.127 498 F CA -0.537 57.515 58.000 0.087 0.000 0.975 498 F CB 2.398 41.442 39.000 0.073 0.000 1.146 498 F HN 0.293 nan 8.300 nan 0.000 0.444 499 S N 4.982 120.847 115.700 0.274 0.000 2.707 499 S HA 0.435 4.905 4.470 -0.000 0.000 0.312 499 S C -2.748 172.024 174.600 0.286 0.000 1.116 499 S CA -1.377 56.964 58.200 0.234 0.000 1.078 499 S CB 1.446 64.753 63.200 0.177 0.000 0.997 499 S HN 0.237 nan 8.310 nan 0.000 0.477 500 P HA 0.363 nan 4.420 nan 0.000 0.271 500 P C -0.877 176.558 177.300 0.226 0.000 1.218 500 P CA -0.330 62.879 63.100 0.180 0.000 0.780 500 P CB 0.227 31.952 31.700 0.041 0.000 0.901 501 F N -0.423 119.590 119.950 0.105 0.000 2.613 501 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 501 F C -0.412 175.430 175.800 0.070 0.000 1.075 501 F CA -1.513 56.529 58.000 0.070 0.000 0.945 501 F CB 1.515 40.555 39.000 0.066 0.000 1.310 501 F HN 0.072 nan 8.300 nan 0.000 0.467 502 R N 1.259 121.871 120.500 0.187 0.000 2.668 502 R HA 0.321 4.661 4.340 -0.000 0.000 0.279 502 R C -0.662 175.771 176.300 0.221 0.000 0.976 502 R CA -1.167 54.992 56.100 0.098 0.000 0.978 502 R CB 1.411 31.741 30.300 0.051 0.000 1.133 502 R HN 0.776 nan 8.270 nan 0.000 0.484 503 N N 0.943 119.734 118.700 0.152 0.000 2.497 503 N HA 0.007 4.747 4.740 -0.000 0.000 0.271 503 N C 0.346 175.913 175.510 0.095 0.000 1.142 503 N CA 0.179 53.318 53.050 0.148 0.000 0.965 503 N CB 1.662 40.217 38.487 0.113 0.000 1.077 503 N HN 0.707 nan 8.380 nan 0.000 0.462 504 A N 4.894 127.765 122.820 0.084 0.000 1.969 504 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 504 A C 1.963 179.572 177.584 0.042 0.000 1.169 504 A CA 0.997 53.068 52.037 0.056 0.000 0.635 504 A CB -0.034 18.994 19.000 0.046 0.000 0.810 504 A HN 0.679 nan 8.150 nan 0.000 0.445 505 K N -0.453 119.972 120.400 0.042 0.000 2.116 505 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 505 K C 2.035 178.653 176.600 0.029 0.000 1.052 505 K CA 1.821 58.128 56.287 0.032 0.000 0.952 505 K CB -0.608 31.910 32.500 0.031 0.000 0.729 505 K HN 0.680 nan 8.250 nan 0.000 0.446 506 T N -1.980 112.594 114.554 0.035 0.000 3.014 506 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 506 T C 0.612 175.326 174.700 0.024 0.000 1.060 506 T CA -0.069 62.047 62.100 0.028 0.000 1.040 506 T CB 0.307 69.193 68.868 0.031 0.000 0.971 506 T HN 0.000 nan 8.240 nan 0.000 0.497 507 Q N -0.019 119.799 119.800 0.029 0.000 2.362 507 Q HA -0.127 4.213 4.340 -0.000 0.000 0.220 507 Q C -0.184 175.822 176.000 0.010 0.000 0.713 507 Q CA 0.532 56.348 55.803 0.020 0.000 1.345 507 Q CB -2.406 26.339 28.738 0.012 0.000 1.570 507 Q HN 0.625 nan 8.270 nan 0.000 0.701 508 L N 0.857 122.090 121.223 0.015 0.000 2.371 508 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 508 L C 1.116 177.978 176.870 -0.014 0.000 1.124 508 L CA -0.520 54.323 54.840 0.005 0.000 0.816 508 L CB 0.355 42.427 42.059 0.022 0.000 1.129 508 L HN 0.068 nan 8.230 nan 0.000 0.448 509 L N 3.187 124.380 121.223 -0.050 0.000 2.562 509 L HA -0.041 4.299 4.340 -0.000 0.000 0.271 509 L C 1.213 178.095 176.870 0.021 0.000 1.167 509 L CA 0.630 55.408 54.840 -0.103 0.000 0.917 509 L CB 0.260 42.128 42.059 -0.319 0.000 1.187 509 L HN 0.736 nan 8.230 nan 0.000 0.482 510 E N 2.215 122.297 120.200 -0.197 0.000 2.511 510 E HA 0.259 4.609 4.350 -0.000 0.000 0.209 510 E C 0.513 176.825 176.600 -0.480 0.000 0.986 510 E CA 0.398 56.649 56.400 -0.248 0.000 0.974 510 E CB 0.673 30.289 29.700 -0.141 0.000 1.030 510 E HN 0.843 nan 8.360 nan 0.000 0.490 511 G N -0.387 108.024 108.800 -0.647 0.000 2.356 511 G HA2 0.153 4.113 3.960 -0.000 0.000 0.266 511 G HA3 0.153 4.113 3.960 -0.000 0.000 0.266 511 G C -1.654 173.146 174.900 -0.166 0.000 1.312 511 G CA -0.354 44.522 45.100 -0.373 0.000 0.922 511 G HN 0.022 nan 8.290 nan 0.000 0.480 512 V N 0.524 120.582 119.914 0.239 0.000 2.668 512 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 512 V C -0.291 176.042 176.094 0.398 0.000 1.071 512 V CA -0.491 62.031 62.300 0.370 0.000 0.894 512 V CB 1.631 33.636 31.823 0.303 0.000 1.008 512 V HN 0.698 nan 8.190 nan 0.000 0.425 513 I N 5.475 126.258 120.570 0.355 0.000 2.342 513 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 513 I C -0.422 175.719 176.117 0.041 0.000 1.010 513 I CA -0.116 61.268 61.300 0.140 0.000 1.308 513 I CB 1.142 39.169 38.000 0.045 0.000 1.400 513 I HN 0.415 nan 8.210 nan 0.000 0.488 514 I N 5.754 126.283 120.570 -0.070 0.000 2.362 514 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 514 I C -0.388 175.585 176.117 -0.240 0.000 0.994 514 I CA -0.264 60.876 61.300 -0.267 0.000 1.158 514 I CB 1.621 39.424 38.000 -0.329 0.000 1.315 514 I HN 0.488 nan 8.210 nan 0.000 0.451 515 T N 7.069 121.473 114.554 -0.249 0.000 2.812 515 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 515 T C -0.248 174.342 174.700 -0.184 0.000 0.990 515 T CA -0.355 61.643 62.100 -0.171 0.000 0.960 515 T CB 1.305 70.123 68.868 -0.083 0.000 0.948 515 T HN 0.274 nan 8.240 nan 0.000 0.438 516 I N 3.396 123.859 120.570 -0.180 0.000 2.406 516 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 516 I C -0.689 175.387 176.117 -0.069 0.000 0.999 516 I CA -0.778 60.420 61.300 -0.169 0.000 1.124 516 I CB 1.620 39.441 38.000 -0.299 0.000 1.289 516 I HN 0.499 nan 8.210 nan 0.000 0.441 517 D N 4.990 125.431 120.400 0.067 0.000 2.671 517 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 517 D C -0.800 175.646 176.300 0.244 0.000 1.114 517 D CA -0.517 53.556 54.000 0.121 0.000 0.858 517 D CB 2.420 43.267 40.800 0.078 0.000 1.544 517 D HN 0.363 nan 8.370 nan 0.000 0.471 518 D N 0.000 120.498 120.400 0.163 0.000 6.856 518 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 518 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 518 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683