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 2ic2_1_A DATA FIRST_RESID 463 DATA SEQUENCE GSTYPPTPPN VTRLXXXSVX LRWXVPRNDG LPIVIFKVQY RXVGXXXNWQ DATA SEQUENCE TTNDNIPYGK PKWNSELGKS FTASVTDLKP QHTYRFRILA VYSNNDNKES DATA SEQUENCE NTSAKFYLQP 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 463 G HA2 0.000 nan 3.960 nan 0.000 0.244 463 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 463 G C 0.000 174.847 174.900 -0.088 0.000 0.946 463 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 464 S N -0.674 114.984 115.700 -0.070 0.000 2.580 464 S HA 0.652 5.124 4.470 0.004 0.000 0.274 464 S C 0.378 174.866 174.600 -0.187 0.000 1.329 464 S CA 0.537 58.683 58.200 -0.090 0.000 1.036 464 S CB 1.201 64.393 63.200 -0.013 0.000 0.919 464 S HN 1.657 nan 8.310 nan 0.000 0.515 465 T N 1.658 116.036 114.554 -0.293 0.000 2.977 465 T HA 0.307 4.659 4.350 0.004 0.000 0.346 465 T C -0.871 173.730 174.700 -0.165 0.000 1.140 465 T CA -0.498 61.223 62.100 -0.631 0.000 1.040 465 T CB -0.230 68.022 68.868 -1.026 0.000 1.046 465 T HN 0.664 nan 8.240 nan 0.000 0.494 466 Y N 6.244 126.560 120.300 0.027 0.000 2.436 466 Y HA 0.335 4.887 4.550 0.004 0.000 0.336 466 Y C -1.917 174.156 175.900 0.288 0.000 1.049 466 Y CA -1.931 56.262 58.100 0.154 0.000 1.294 466 Y CB 0.998 39.570 38.460 0.187 0.000 1.179 466 Y HN 0.466 nan 8.280 nan 0.000 0.520 467 P HA 0.143 nan 4.420 nan 0.000 0.275 467 P C -2.802 174.734 177.300 0.393 0.000 1.228 467 P CA -1.489 61.773 63.100 0.270 0.000 0.786 467 P CB 0.995 32.736 31.700 0.069 0.000 0.927 468 P HA 0.069 nan 4.420 nan 0.000 0.274 468 P C 0.160 177.624 177.300 0.274 0.000 1.246 468 P CA 0.043 63.381 63.100 0.396 0.000 0.795 468 P CB 0.213 32.131 31.700 0.363 0.000 1.006 469 T N -1.495 113.235 114.554 0.294 0.000 2.828 469 T HA 0.348 4.700 4.350 0.004 0.000 0.290 469 T C -2.357 172.444 174.700 0.169 0.000 1.019 469 T CA -1.660 60.568 62.100 0.214 0.000 1.031 469 T CB -0.594 68.401 68.868 0.211 0.000 1.001 469 T HN 0.209 nan 8.240 nan 0.000 0.531 470 P HA 0.289 nan 4.420 nan 0.000 0.272 470 P C -2.390 174.997 177.300 0.145 0.000 1.230 470 P CA -1.438 61.725 63.100 0.105 0.000 0.788 470 P CB -0.296 31.472 31.700 0.113 0.000 0.949 471 P HA 0.165 nan 4.420 nan 0.000 0.282 471 P C -0.837 176.534 177.300 0.117 0.000 1.249 471 P CA -0.224 62.977 63.100 0.168 0.000 0.806 471 P CB 0.544 32.302 31.700 0.098 0.000 0.984 472 N N 1.712 120.469 118.700 0.095 0.000 2.455 472 N HA 0.257 4.999 4.740 0.004 0.000 0.280 472 N C -1.033 174.458 175.510 -0.031 0.000 1.055 472 N CA -0.398 52.685 53.050 0.054 0.000 0.961 472 N CB 0.480 38.996 38.487 0.048 0.000 1.121 472 N HN 0.031 nan 8.380 nan 0.000 0.476 473 V N 2.602 122.473 119.914 -0.071 0.000 2.398 473 V HA 0.564 4.687 4.120 0.004 0.000 0.286 473 V C 0.236 176.131 176.094 -0.332 0.000 1.026 473 V CA -0.643 61.462 62.300 -0.325 0.000 0.868 473 V CB 0.928 32.493 31.823 -0.430 0.000 0.982 473 V HN 0.891 nan 8.190 nan 0.000 0.443 474 T N 1.995 116.312 114.554 -0.394 0.000 2.896 474 T HA 0.707 5.059 4.350 0.004 0.000 0.297 474 T C -0.447 174.170 174.700 -0.139 0.000 1.108 474 T CA -1.154 60.863 62.100 -0.138 0.000 1.004 474 T CB 1.687 70.537 68.868 -0.031 0.000 1.159 474 T HN 0.498 nan 8.240 nan 0.000 0.499 475 R N 0.557 121.158 120.500 0.168 0.000 2.594 475 R HA 0.746 5.088 4.340 0.004 0.000 0.272 475 R C -0.283 176.058 176.300 0.069 0.000 1.074 475 R CA -0.414 55.816 56.100 0.218 0.000 1.105 475 R CB 0.315 30.779 30.300 0.273 0.000 1.008 475 R HN 0.526 nan 8.270 nan 0.000 0.472 484 R N 2.757 123.326 120.500 0.115 0.000 2.451 484 R HA 0.647 4.989 4.340 0.004 0.000 0.307 484 R C -1.470 174.939 176.300 0.182 0.000 0.965 484 R CA -0.474 55.650 56.100 0.039 0.000 0.865 484 R CB 1.481 31.750 30.300 -0.051 0.000 1.174 484 R HN 0.577 nan 8.270 nan 0.000 0.455 488 P HA 0.233 nan 4.420 nan 0.000 0.269 488 P C -0.020 177.007 177.300 -0.456 0.000 1.209 488 P CA -0.154 62.846 63.100 -0.166 0.000 0.776 488 P CB 0.511 32.115 31.700 -0.160 0.000 0.876 489 R N 2.677 122.735 120.500 -0.738 0.000 2.585 489 R HA 0.131 4.473 4.340 0.004 0.000 0.275 489 R C 0.442 176.377 176.300 -0.608 0.000 1.018 489 R CA 0.744 56.135 56.100 -1.181 0.000 1.072 489 R CB -0.482 29.155 30.300 -1.106 0.000 0.953 489 R HN 0.733 nan 8.270 nan 0.000 0.419 490 N N -0.687 117.848 118.700 -0.276 0.000 2.961 490 N HA 0.043 4.786 4.740 0.004 0.000 0.245 490 N C -1.266 174.315 175.510 0.118 0.000 1.404 490 N CA -0.874 52.104 53.050 -0.120 0.000 0.880 490 N CB 0.983 39.291 38.487 -0.298 0.000 1.461 490 N HN 0.374 nan 8.380 nan 0.000 0.510 491 D N -1.341 119.121 120.400 0.104 0.000 2.388 491 D HA 0.265 4.907 4.640 0.004 0.000 0.221 491 D C 0.743 177.109 176.300 0.111 0.000 1.133 491 D CA -0.379 53.690 54.000 0.115 0.000 0.831 491 D CB -0.157 40.691 40.800 0.080 0.000 0.962 491 D HN 0.687 nan 8.370 nan 0.000 0.502 492 G N 0.122 109.008 108.800 0.143 0.000 2.508 492 G HA2 0.452 4.415 3.960 0.004 0.000 0.278 492 G HA3 0.452 4.415 3.960 0.004 0.000 0.278 492 G C -0.027 174.936 174.900 0.106 0.000 1.389 492 G CA -0.885 44.287 45.100 0.119 0.000 1.050 492 G HN 0.224 nan 8.290 nan 0.000 0.522 493 L N 2.003 123.274 121.223 0.081 0.000 2.461 493 L HA 0.203 4.545 4.340 0.004 0.000 0.272 493 L C -1.430 175.542 176.870 0.170 0.000 1.197 493 L CA -1.268 53.631 54.840 0.099 0.000 0.836 493 L CB 0.697 42.802 42.059 0.077 0.000 1.105 493 L HN 0.348 nan 8.230 nan 0.000 0.477 494 P HA 0.198 nan 4.420 nan 0.000 0.274 494 P C -0.715 176.493 177.300 -0.154 0.000 1.237 494 P CA -0.232 62.794 63.100 -0.124 0.000 0.793 494 P CB 1.040 32.619 31.700 -0.200 0.000 0.977 495 I N 1.204 121.517 120.570 -0.429 0.000 2.385 495 I HA 0.090 4.262 4.170 0.004 0.000 0.294 495 I C 1.672 177.531 176.117 -0.429 0.000 0.988 495 I CA -0.595 60.381 61.300 -0.539 0.000 1.265 495 I CB 1.707 39.340 38.000 -0.613 0.000 1.388 495 I HN 0.097 nan 8.210 nan 0.000 0.480 496 V N 6.430 126.129 119.914 -0.357 0.000 2.341 496 V HA 0.116 4.238 4.120 0.004 0.000 0.240 496 V C 0.459 176.417 176.094 -0.226 0.000 1.035 496 V CA 1.052 63.222 62.300 -0.217 0.000 1.033 496 V CB 0.033 31.764 31.823 -0.153 0.000 0.678 496 V HN 0.693 nan 8.190 nan 0.000 0.464 497 I N -4.370 115.994 120.570 -0.343 0.000 3.195 497 I HA 0.603 4.775 4.170 0.004 0.000 0.313 497 I C -1.573 174.238 176.117 -0.510 0.000 1.237 497 I CA -0.934 60.175 61.300 -0.318 0.000 0.963 497 I CB 2.359 40.287 38.000 -0.120 0.000 1.278 497 I HN -0.056 nan 8.210 nan 0.000 0.460 498 F N 0.868 120.760 119.950 -0.096 0.000 2.561 498 F HA 0.680 5.209 4.527 0.004 0.000 0.321 498 F C -0.109 175.614 175.800 -0.128 0.000 1.065 498 F CA -0.629 57.280 58.000 -0.150 0.000 0.934 498 F CB 2.117 41.014 39.000 -0.173 0.000 1.215 498 F HN 0.273 nan 8.300 nan 0.000 0.471 499 K N 1.136 121.561 120.400 0.042 0.000 2.375 499 K HA 0.735 5.058 4.320 0.004 0.000 0.249 499 K C -1.570 174.987 176.600 -0.071 0.000 0.942 499 K CA -1.011 55.272 56.287 -0.006 0.000 0.806 499 K CB 2.890 35.379 32.500 -0.018 0.000 1.227 499 K HN 0.304 nan 8.250 nan 0.000 0.430 500 V N 2.826 122.722 119.914 -0.031 0.000 2.427 500 V HA 0.275 4.398 4.120 0.004 0.000 0.286 500 V C -0.480 175.681 176.094 0.112 0.000 1.034 500 V CA -0.659 61.632 62.300 -0.016 0.000 0.893 500 V CB 1.393 33.230 31.823 0.022 0.000 0.982 500 V HN 0.709 nan 8.190 nan 0.000 0.452 501 Q N 3.584 123.474 119.800 0.149 0.000 2.377 501 Q HA 0.727 5.069 4.340 0.004 0.000 0.271 501 Q C -1.543 174.775 176.000 0.531 0.000 1.077 501 Q CA -0.729 55.220 55.803 0.243 0.000 0.820 501 Q CB 3.050 31.817 28.738 0.047 0.000 1.347 501 Q HN 0.832 nan 8.270 nan 0.000 0.444 502 Y N -1.316 119.217 120.300 0.389 0.000 2.625 502 Y HA 0.794 5.348 4.550 0.007 0.000 0.338 502 Y C -1.138 174.684 175.900 -0.130 0.000 1.123 502 Y CA -1.207 56.935 58.100 0.071 0.000 1.046 502 Y CB 1.455 39.767 38.460 -0.246 0.000 1.299 502 Y HN 0.769 nan 8.280 nan 0.000 0.464 511 W N 1.740 122.963 121.300 -0.128 0.000 2.210 511 W HA 0.255 4.917 4.660 0.003 0.000 0.330 511 W C 0.807 177.183 176.519 -0.238 0.000 1.334 511 W CA 0.030 57.266 57.345 -0.182 0.000 1.227 511 W CB 0.552 29.939 29.460 -0.121 0.000 1.178 511 W HN 0.123 nan 8.180 nan 0.000 0.560 512 Q N 1.620 121.329 119.800 -0.151 0.000 2.377 512 Q HA 0.492 4.834 4.340 0.004 0.000 0.271 512 Q C -0.722 175.173 176.000 -0.175 0.000 1.077 512 Q CA -0.924 54.718 55.803 -0.268 0.000 0.820 512 Q CB 2.406 30.802 28.738 -0.570 0.000 1.347 512 Q HN 0.257 nan 8.270 nan 0.000 0.444 513 T N 1.557 116.083 114.554 -0.047 0.000 2.797 513 T HA 0.342 4.695 4.350 0.004 0.000 0.279 513 T C 0.288 175.047 174.700 0.097 0.000 0.991 513 T CA -0.598 61.525 62.100 0.038 0.000 0.979 513 T CB 1.196 70.076 68.868 0.020 0.000 0.943 513 T HN 0.723 nan 8.240 nan 0.000 0.444 514 T N 0.822 115.477 114.554 0.168 0.000 2.729 514 T HA 0.183 4.535 4.350 0.004 0.000 0.298 514 T C 1.032 175.789 174.700 0.095 0.000 1.013 514 T CA -0.624 61.578 62.100 0.171 0.000 0.957 514 T CB 0.423 69.396 68.868 0.175 0.000 1.130 514 T HN 0.441 nan 8.240 nan 0.000 0.526 515 N N 0.251 118.998 118.700 0.078 0.000 2.336 515 N HA 0.049 4.791 4.740 0.004 0.000 0.189 515 N C -0.387 175.152 175.510 0.048 0.000 1.113 515 N CA 0.018 53.100 53.050 0.054 0.000 0.858 515 N CB 0.015 38.530 38.487 0.047 0.000 0.970 515 N HN 0.617 nan 8.380 nan 0.000 0.471 516 D N 1.407 121.840 120.400 0.056 0.000 2.312 516 D HA 0.143 4.785 4.640 0.004 0.000 0.252 516 D C -0.557 175.778 176.300 0.059 0.000 1.150 516 D CA 0.040 54.074 54.000 0.057 0.000 0.870 516 D CB 0.452 41.290 40.800 0.065 0.000 1.153 516 D HN -0.078 nan 8.370 nan 0.000 0.457 517 N N 4.454 123.188 118.700 0.058 0.000 2.626 517 N HA 0.238 4.981 4.740 0.004 0.000 0.242 517 N C -0.417 175.142 175.510 0.083 0.000 1.005 517 N CA -0.359 52.724 53.050 0.054 0.000 0.905 517 N CB 1.106 39.611 38.487 0.031 0.000 1.128 517 N HN 0.400 nan 8.380 nan 0.000 0.512 518 I N 3.802 124.454 120.570 0.136 0.000 2.337 518 I HA 0.181 4.353 4.170 0.004 0.000 0.291 518 I C -1.798 174.434 176.117 0.193 0.000 1.046 518 I CA -1.628 59.795 61.300 0.204 0.000 1.324 518 I CB 0.909 39.105 38.000 0.328 0.000 1.409 518 I HN 0.107 nan 8.210 nan 0.000 0.494 519 P HA -0.038 nan 4.420 nan 0.000 0.275 519 P C 0.020 177.445 177.300 0.208 0.000 1.228 519 P CA -0.056 63.119 63.100 0.124 0.000 0.786 519 P CB 1.043 32.805 31.700 0.103 0.000 0.927 520 Y N 3.306 123.632 120.300 0.042 0.000 2.220 520 Y HA 0.014 4.567 4.550 0.005 0.000 0.291 520 Y C 1.736 177.807 175.900 0.285 0.000 1.129 520 Y CA 2.352 60.564 58.100 0.187 0.000 1.161 520 Y CB -0.671 37.775 38.460 -0.024 0.000 0.997 520 Y HN 0.769 nan 8.280 nan 0.000 0.522 521 G N 0.912 109.889 108.800 0.295 0.000 2.575 521 G HA2 -0.314 3.648 3.960 0.004 0.000 0.267 521 G HA3 -0.314 3.648 3.960 0.004 0.000 0.267 521 G C -0.650 174.347 174.900 0.162 0.000 1.264 521 G CA 0.291 45.493 45.100 0.171 0.000 0.935 521 G HN 0.422 nan 8.290 nan 0.000 0.568 522 K N 0.822 121.253 120.400 0.052 0.000 2.477 522 K HA 0.576 4.899 4.320 0.004 0.000 0.255 522 K C -2.099 174.470 176.600 -0.052 0.000 0.952 522 K CA -1.280 55.013 56.287 0.010 0.000 0.826 522 K CB 2.520 35.021 32.500 0.001 0.000 1.331 522 K HN 0.611 nan 8.250 nan 0.000 0.437 523 P HA 0.111 nan 4.420 nan 0.000 0.277 523 P C 0.011 177.265 177.300 -0.077 0.000 1.276 523 P CA -0.375 62.686 63.100 -0.064 0.000 0.788 523 P CB 0.945 32.611 31.700 -0.056 0.000 1.114 524 K N -0.886 119.418 120.400 -0.160 0.000 2.025 524 K HA -0.066 4.256 4.320 0.004 0.000 0.207 524 K C -0.054 176.238 176.600 -0.514 0.000 1.049 524 K CA 1.092 57.134 56.287 -0.409 0.000 0.933 524 K CB -0.012 32.058 32.500 -0.717 0.000 0.714 524 K HN 0.467 nan 8.250 nan 0.000 0.438 525 W N 0.084 121.421 121.300 0.062 0.000 2.962 525 W HA 0.236 4.898 4.660 0.003 0.000 0.341 525 W C -0.148 176.330 176.519 -0.068 0.000 1.155 525 W CA -1.165 56.182 57.345 0.003 0.000 1.165 525 W CB 0.992 30.459 29.460 0.012 0.000 1.435 525 W HN 0.037 nan 8.180 nan 0.000 0.546 526 N N 0.116 118.896 118.700 0.135 0.000 2.299 526 N HA 0.274 5.017 4.740 0.004 0.000 0.246 526 N C -0.806 174.704 175.510 0.000 0.000 1.254 526 N CA -0.218 52.834 53.050 0.004 0.000 0.879 526 N CB 0.631 39.048 38.487 -0.118 0.000 1.214 526 N HN 0.355 nan 8.380 nan 0.000 0.510 527 S N -1.819 113.906 115.700 0.040 0.000 2.627 527 S HA 0.268 4.740 4.470 0.004 0.000 0.268 527 S C -0.116 174.467 174.600 -0.028 0.000 1.130 527 S CA -0.692 57.504 58.200 -0.006 0.000 0.819 527 S CB 0.892 64.071 63.200 -0.034 0.000 1.100 527 S HN -0.164 nan 8.310 nan 0.000 0.465 528 E N -0.031 120.136 120.200 -0.054 0.000 2.204 528 E HA -0.049 4.303 4.350 0.004 0.000 0.195 528 E C 1.609 178.110 176.600 -0.165 0.000 0.990 528 E CA 0.946 57.289 56.400 -0.096 0.000 0.821 528 E CB -0.301 29.358 29.700 -0.069 0.000 0.750 528 E HN 0.535 nan 8.360 nan 0.000 0.477 529 L N -0.846 120.297 121.223 -0.133 0.000 2.179 529 L HA 0.067 4.410 4.340 0.004 0.000 0.208 529 L C 1.158 177.886 176.870 -0.236 0.000 1.096 529 L CA 1.678 56.426 54.840 -0.153 0.000 0.779 529 L CB -0.002 42.010 42.059 -0.079 0.000 0.922 529 L HN 0.168 nan 8.230 nan 0.000 0.443 530 G N -1.324 107.357 108.800 -0.200 0.000 2.439 530 G HA2 0.052 4.014 3.960 0.004 0.000 0.186 530 G HA3 0.052 4.014 3.960 0.004 0.000 0.186 530 G C -1.271 173.769 174.900 0.233 0.000 1.260 530 G CA -0.342 44.663 45.100 -0.158 0.000 1.020 530 G HN 0.035 nan 8.290 nan 0.000 0.470 531 K N 0.454 121.080 120.400 0.377 0.000 2.413 531 K HA 0.649 4.971 4.320 0.004 0.000 0.257 531 K C -0.602 175.928 176.600 -0.117 0.000 0.946 531 K CA -0.316 56.043 56.287 0.120 0.000 0.823 531 K CB 1.718 34.283 32.500 0.108 0.000 1.109 531 K HN 0.605 nan 8.250 nan 0.000 0.427 532 S N 3.586 119.090 115.700 -0.326 0.000 2.585 532 S HA 0.607 5.079 4.470 0.004 0.000 0.277 532 S C -1.110 173.009 174.600 -0.802 0.000 1.241 532 S CA -0.496 57.471 58.200 -0.389 0.000 1.041 532 S CB 0.270 63.312 63.200 -0.263 0.000 0.987 532 S HN 0.435 nan 8.310 nan 0.000 0.512 533 F N 1.298 120.746 119.950 -0.836 0.000 2.565 533 F HA 0.464 4.993 4.527 0.003 0.000 0.313 533 F C 0.212 175.361 175.800 -1.084 0.000 1.091 533 F CA -0.565 56.768 58.000 -1.111 0.000 0.915 533 F CB 2.697 40.562 39.000 -1.893 0.000 1.208 533 F HN 0.371 nan 8.300 nan 0.000 0.453 534 T N 2.286 116.539 114.554 -0.502 0.000 2.881 534 T HA 0.813 5.166 4.350 0.004 0.000 0.291 534 T C -0.773 173.842 174.700 -0.143 0.000 0.990 534 T CA -0.645 61.277 62.100 -0.297 0.000 0.976 534 T CB 1.506 70.259 68.868 -0.192 0.000 0.970 534 T HN 0.782 nan 8.240 nan 0.000 0.438 535 A N 2.438 125.258 122.820 0.000 0.000 2.530 535 A HA 0.996 5.319 4.320 0.004 0.000 0.288 535 A C -0.482 177.116 177.584 0.023 0.000 1.172 535 A CA -0.873 51.207 52.037 0.071 0.000 0.733 535 A CB 1.504 20.638 19.000 0.224 0.000 1.320 535 A HN 0.949 nan 8.150 nan 0.000 0.419 536 S N -1.051 114.648 115.700 -0.002 0.000 2.599 536 S HA 0.791 5.264 4.470 0.004 0.000 0.287 536 S C -1.090 173.470 174.600 -0.066 0.000 1.105 536 S CA -0.647 57.516 58.200 -0.062 0.000 0.899 536 S CB 1.392 64.557 63.200 -0.060 0.000 1.100 536 S HN 1.121 nan 8.310 nan 0.000 0.482 537 V N 1.320 121.160 119.914 -0.124 0.000 2.495 537 V HA 0.744 4.866 4.120 0.004 0.000 0.298 537 V C 0.250 176.277 176.094 -0.112 0.000 1.031 537 V CA -0.403 61.828 62.300 -0.116 0.000 0.871 537 V CB 1.641 33.361 31.823 -0.172 0.000 0.988 537 V HN 1.078 nan 8.190 nan 0.000 0.432 538 T N 1.582 116.086 114.554 -0.084 0.000 2.940 538 T HA 0.480 4.832 4.350 0.004 0.000 0.288 538 T C 0.030 174.683 174.700 -0.078 0.000 1.045 538 T CA 0.057 62.115 62.100 -0.070 0.000 1.018 538 T CB 1.173 70.019 68.868 -0.036 0.000 1.151 538 T HN 0.936 nan 8.240 nan 0.000 0.529 539 D N 0.429 120.796 120.400 -0.055 0.000 2.772 539 D HA -0.138 4.504 4.640 0.004 0.000 0.233 539 D C -0.477 175.783 176.300 -0.066 0.000 1.143 539 D CA 0.650 54.627 54.000 -0.040 0.000 0.700 539 D CB -1.426 39.363 40.800 -0.017 0.000 1.076 539 D HN 0.420 nan 8.370 nan 0.000 0.430 540 L N 0.181 121.333 121.223 -0.118 0.000 2.375 540 L HA 0.277 4.620 4.340 0.004 0.000 0.271 540 L C 1.096 177.964 176.870 -0.003 0.000 1.107 540 L CA -0.737 53.995 54.840 -0.179 0.000 0.806 540 L CB 0.856 42.667 42.059 -0.414 0.000 1.146 540 L HN -0.172 nan 8.230 nan 0.000 0.447 541 K N 3.946 124.421 120.400 0.125 0.000 2.383 541 K HA 0.232 4.554 4.320 0.004 0.000 0.286 541 K C -2.194 174.593 176.600 0.313 0.000 1.051 541 K CA -1.481 54.942 56.287 0.228 0.000 0.974 541 K CB 0.521 33.190 32.500 0.282 0.000 0.968 541 K HN 0.300 nan 8.250 nan 0.000 0.475 542 P HA 0.052 nan 4.420 nan 0.000 0.275 542 P C -0.541 176.668 177.300 -0.151 0.000 1.266 542 P CA -0.109 62.996 63.100 0.009 0.000 0.793 542 P CB 0.632 32.316 31.700 -0.027 0.000 1.074 543 Q N -1.944 117.625 119.800 -0.385 0.000 2.502 543 Q HA -0.159 4.184 4.340 0.004 0.000 0.273 543 Q C -0.480 175.128 176.000 -0.652 0.000 1.127 543 Q CA 0.960 56.496 55.803 -0.445 0.000 0.952 543 Q CB -1.443 27.118 28.738 -0.295 0.000 1.333 543 Q HN 0.641 nan 8.270 nan 0.000 0.494 544 H N -1.495 117.359 119.070 -0.360 0.000 2.961 544 H HA 0.398 4.956 4.556 0.003 0.000 0.371 544 H C -0.422 174.645 175.328 -0.434 0.000 1.190 544 H CA -0.396 55.456 56.048 -0.328 0.000 1.138 544 H CB 1.940 31.440 29.762 -0.437 0.000 1.816 544 H HN -0.067 nan 8.280 nan 0.000 0.551 545 T N 2.336 116.770 114.554 -0.201 0.000 2.824 545 T HA 0.496 4.848 4.350 0.004 0.000 0.280 545 T C -0.599 173.899 174.700 -0.337 0.000 0.995 545 T CA -0.458 61.582 62.100 -0.100 0.000 1.009 545 T CB 0.508 69.414 68.868 0.063 0.000 0.955 545 T HN 0.260 nan 8.240 nan 0.000 0.452 546 Y N 0.738 121.084 120.300 0.077 0.000 2.633 546 Y HA 0.698 5.250 4.550 0.004 0.000 0.339 546 Y C 0.631 176.468 175.900 -0.104 0.000 1.045 546 Y CA -1.344 56.696 58.100 -0.100 0.000 1.098 546 Y CB 1.764 40.069 38.460 -0.258 0.000 1.296 546 Y HN 0.323 nan 8.280 nan 0.000 0.494 547 R N 0.673 121.082 120.500 -0.151 0.000 2.744 547 R HA 0.659 5.001 4.340 0.004 0.000 0.279 547 R C -2.006 174.177 176.300 -0.195 0.000 0.977 547 R CA -0.837 55.248 56.100 -0.026 0.000 0.906 547 R CB 1.922 32.224 30.300 0.003 0.000 1.197 547 R HN 0.520 nan 8.270 nan 0.000 0.463 548 F N 0.883 121.059 119.950 0.376 0.000 2.603 548 F HA 0.598 5.128 4.527 0.003 0.000 0.317 548 F C 0.056 176.021 175.800 0.276 0.000 1.066 548 F CA -0.903 57.324 58.000 0.379 0.000 0.941 548 F CB 1.952 41.054 39.000 0.169 0.000 1.291 548 F HN 0.395 nan 8.300 nan 0.000 0.472 549 R N 1.171 121.849 120.500 0.297 0.000 2.710 549 R HA 0.731 5.074 4.340 0.004 0.000 0.270 549 R C -2.363 173.840 176.300 -0.162 0.000 1.021 549 R CA -0.883 55.197 56.100 -0.033 0.000 0.889 549 R CB 1.785 31.899 30.300 -0.310 0.000 1.243 549 R HN 0.465 nan 8.270 nan 0.000 0.464 550 I N 2.780 123.183 120.570 -0.278 0.000 2.362 550 I HA 0.297 4.469 4.170 0.004 0.000 0.289 550 I C -0.652 175.321 176.117 -0.241 0.000 0.994 550 I CA -0.978 60.066 61.300 -0.428 0.000 1.158 550 I CB 1.374 38.839 38.000 -0.892 0.000 1.315 550 I HN 0.595 nan 8.210 nan 0.000 0.451 551 L N 6.819 127.940 121.223 -0.169 0.000 2.264 551 L HA 0.694 5.036 4.340 0.004 0.000 0.289 551 L C 0.114 176.970 176.870 -0.023 0.000 1.044 551 L CA -0.035 54.751 54.840 -0.090 0.000 0.807 551 L CB 1.102 43.102 42.059 -0.098 0.000 1.192 551 L HN 0.695 nan 8.230 nan 0.000 0.425 552 A N 5.257 128.061 122.820 -0.026 0.000 2.292 552 A HA 0.717 5.039 4.320 0.004 0.000 0.319 552 A C -0.927 176.435 177.584 -0.370 0.000 1.206 552 A CA -0.545 51.351 52.037 -0.235 0.000 0.835 552 A CB 0.998 19.847 19.000 -0.251 0.000 1.164 552 A HN 0.531 nan 8.150 nan 0.000 0.505 553 V N 3.607 123.232 119.914 -0.480 0.000 2.384 553 V HA 0.331 4.453 4.120 0.004 0.000 0.287 553 V C -0.842 174.994 176.094 -0.431 0.000 1.020 553 V CA -0.361 61.761 62.300 -0.295 0.000 0.850 553 V CB 0.448 32.165 31.823 -0.178 0.000 0.987 553 V HN 0.796 nan 8.190 nan 0.000 0.436 554 Y N 1.889 122.131 120.300 -0.095 0.000 2.392 554 Y HA 0.229 4.782 4.550 0.005 0.000 0.323 554 Y C 1.906 177.756 175.900 -0.083 0.000 1.291 554 Y CA -0.061 57.983 58.100 -0.092 0.000 1.345 554 Y CB 1.005 39.431 38.460 -0.056 0.000 1.320 554 Y HN 0.689 nan 8.280 nan 0.000 0.518 555 S N -0.161 115.579 115.700 0.067 0.000 2.500 555 S HA -0.195 4.278 4.470 0.004 0.000 0.239 555 S C 0.937 175.550 174.600 0.023 0.000 0.989 555 S CA 1.335 59.541 58.200 0.011 0.000 0.951 555 S CB -0.576 62.617 63.200 -0.012 0.000 0.759 555 S HN 0.823 nan 8.310 nan 0.000 0.523 556 N N 1.000 119.730 118.700 0.051 0.000 2.230 556 N HA 0.060 4.803 4.740 0.004 0.000 0.202 556 N C 0.301 175.827 175.510 0.027 0.000 1.119 556 N CA 0.492 53.558 53.050 0.026 0.000 0.851 556 N CB -0.736 37.759 38.487 0.013 0.000 0.990 556 N HN 0.392 nan 8.380 nan 0.000 0.497 557 N N -0.375 118.349 118.700 0.040 0.000 2.925 557 N HA -0.203 4.540 4.740 0.004 0.000 0.244 557 N C -1.093 174.444 175.510 0.046 0.000 1.000 557 N CA 1.083 54.151 53.050 0.030 0.000 0.895 557 N CB -1.352 37.141 38.487 0.010 0.000 1.119 557 N HN 0.567 nan 8.380 nan 0.000 0.569 558 D N -0.166 120.281 120.400 0.079 0.000 2.387 558 D HA 0.539 5.182 4.640 0.004 0.000 0.251 558 D C 0.148 176.565 176.300 0.195 0.000 1.141 558 D CA -0.014 54.030 54.000 0.074 0.000 0.987 558 D CB 0.695 41.497 40.800 0.002 0.000 1.116 558 D HN 0.520 nan 8.370 nan 0.000 0.491 559 N N -0.438 118.361 118.700 0.164 0.000 2.610 559 N HA 0.457 5.199 4.740 0.004 0.000 0.264 559 N C -1.664 173.963 175.510 0.195 0.000 1.348 559 N CA -0.930 52.261 53.050 0.236 0.000 0.819 559 N CB 1.812 40.343 38.487 0.074 0.000 1.521 559 N HN 0.309 nan 8.380 nan 0.000 0.497 560 K N -0.157 120.397 120.400 0.257 0.000 2.542 560 K HA 0.270 4.592 4.320 0.004 0.000 0.259 560 K C -1.399 175.251 176.600 0.083 0.000 0.932 560 K CA -0.583 55.792 56.287 0.146 0.000 0.820 560 K CB 1.587 34.190 32.500 0.171 0.000 1.345 560 K HN 0.585 nan 8.250 nan 0.000 0.432 561 E N 1.330 121.523 120.200 -0.012 0.000 2.283 561 E HA 0.146 4.498 4.350 0.004 0.000 0.271 561 E C -0.205 176.366 176.600 -0.048 0.000 1.031 561 E CA -0.287 56.066 56.400 -0.079 0.000 0.868 561 E CB 1.714 31.303 29.700 -0.185 0.000 1.094 561 E HN 0.741 nan 8.360 nan 0.000 0.401 562 S N 2.381 118.042 115.700 -0.065 0.000 2.624 562 S HA 0.222 4.694 4.470 0.004 0.000 0.263 562 S C 0.533 175.109 174.600 -0.040 0.000 1.287 562 S CA -0.824 57.364 58.200 -0.020 0.000 0.990 562 S CB 0.602 63.782 63.200 -0.033 0.000 0.950 562 S HN 0.330 nan 8.310 nan 0.000 0.561 563 N N 1.482 120.185 118.700 0.006 0.000 2.371 563 N HA 0.189 4.931 4.740 0.004 0.000 0.243 563 N C 0.269 175.804 175.510 0.041 0.000 1.287 563 N CA 0.228 53.290 53.050 0.020 0.000 0.911 563 N CB 0.283 38.797 38.487 0.046 0.000 1.142 563 N HN 0.907 nan 8.380 nan 0.000 0.451 564 T N -2.379 112.227 114.554 0.087 0.000 2.898 564 T HA 0.269 4.621 4.350 0.004 0.000 0.301 564 T C 0.819 175.634 174.700 0.192 0.000 1.049 564 T CA -0.874 61.334 62.100 0.181 0.000 1.095 564 T CB 0.400 69.449 68.868 0.302 0.000 0.976 564 T HN 0.465 nan 8.240 nan 0.000 0.539 565 S N 1.619 117.471 115.700 0.252 0.000 2.634 565 S HA 0.601 5.073 4.470 0.004 0.000 0.261 565 S C 0.596 175.336 174.600 0.234 0.000 1.271 565 S CA -0.647 57.699 58.200 0.243 0.000 0.985 565 S CB 0.006 63.399 63.200 0.323 0.000 0.968 565 S HN 1.310 nan 8.310 nan 0.000 0.568 566 A N 0.708 123.660 122.820 0.220 0.000 2.313 566 A HA 0.405 4.727 4.320 0.004 0.000 0.261 566 A C 0.366 178.105 177.584 0.260 0.000 1.090 566 A CA -0.639 51.519 52.037 0.203 0.000 0.807 566 A CB -0.139 18.970 19.000 0.183 0.000 1.055 566 A HN 0.845 nan 8.150 nan 0.000 0.492 567 K N -0.603 119.928 120.400 0.218 0.000 2.355 567 K HA 0.296 4.619 4.320 0.004 0.000 0.270 567 K C -1.272 175.543 176.600 0.358 0.000 1.003 567 K CA 0.666 57.095 56.287 0.237 0.000 0.957 567 K CB 0.417 33.004 32.500 0.144 0.000 0.939 567 K HN 0.498 nan 8.250 nan 0.000 0.482 568 F N 3.170 123.267 119.950 0.245 0.000 2.617 568 F HA 0.176 4.704 4.527 0.001 0.000 0.325 568 F C -1.335 174.654 175.800 0.314 0.000 1.179 568 F CA -1.036 57.139 58.000 0.292 0.000 0.965 568 F CB 0.828 40.055 39.000 0.379 0.000 1.232 568 F HN 0.443 nan 8.300 nan 0.000 0.461 569 Y N 7.074 127.096 120.300 -0.464 0.000 2.336 569 Y HA 0.516 5.068 4.550 0.005 0.000 0.335 569 Y C -1.092 174.488 175.900 -0.532 0.000 1.046 569 Y CA -0.645 57.255 58.100 -0.334 0.000 1.198 569 Y CB 1.078 39.389 38.460 -0.248 0.000 1.182 569 Y HN 0.612 nan 8.280 nan 0.000 0.502 570 L N 7.199 128.041 121.223 -0.635 0.000 2.282 570 L HA 0.298 4.640 4.340 0.004 0.000 0.287 570 L C -0.535 176.023 176.870 -0.520 0.000 1.075 570 L CA -0.159 54.492 54.840 -0.316 0.000 0.839 570 L CB 0.244 42.367 42.059 0.105 0.000 1.219 570 L HN 0.615 nan 8.230 nan 0.000 0.434 571 Q N 5.150 124.812 119.800 -0.230 0.000 2.337 571 Q HA 0.239 4.581 4.340 0.004 0.000 0.270 571 Q C -1.873 174.113 176.000 -0.022 0.000 1.002 571 Q CA -1.213 54.574 55.803 -0.027 0.000 0.888 571 Q CB 0.692 29.490 28.738 0.101 0.000 1.222 571 Q HN 0.548 nan 8.270 nan 0.000 0.400 572 P HA 0.000 nan 4.420 nan 0.000 0.216 572 P CA 0.000 63.101 63.100 0.002 0.000 0.800 572 P CB 0.000 31.706 31.700 0.010 0.000 0.726