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 1r4i_1_B DATA FIRST_RESID 540 DATA SEQUENCE KTCLICGDEA SGAHYGALTC GSCKVFFKRA AEGKQKYLCA SRNDCTIDKF DATA SEQUENCE RRKNCPSCRL RKCYEAGMTL G 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 540 K HA 0.000 nan 4.320 nan 0.000 0.000 540 K C 0.000 176.604 176.600 0.006 0.000 0.000 540 K CA 0.000 56.289 56.287 0.003 0.000 0.000 540 K CB 0.000 32.502 32.500 0.003 0.000 0.000 541 T N -1.884 112.674 114.554 0.006 0.000 2.918 541 T HA 0.564 4.914 4.350 -0.000 0.000 0.286 541 T C 0.636 175.342 174.700 0.011 0.000 1.026 541 T CA -0.156 61.949 62.100 0.008 0.000 1.031 541 T CB 1.247 70.119 68.868 0.007 0.000 1.046 541 T HN 0.765 nan 8.240 nan 0.000 0.479 542 C N 2.482 121.789 119.300 0.012 0.000 2.746 542 C HA 0.237 4.697 4.460 -0.000 0.000 0.403 542 C C 1.606 176.602 174.990 0.010 0.000 1.270 542 C CA -0.161 58.867 59.018 0.016 0.000 1.978 542 C CB -0.968 26.777 27.740 0.009 0.000 2.724 542 C HN 0.946 nan 8.230 nan 0.000 0.678 543 L N 4.621 125.851 121.223 0.012 0.000 2.693 543 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 543 L C 1.168 178.040 176.870 0.005 0.000 1.127 543 L CA 0.926 55.770 54.840 0.007 0.000 0.914 543 L CB -0.388 41.675 42.059 0.005 0.000 1.193 543 L HN 0.725 nan 8.230 nan 0.000 0.502 544 I N -0.967 119.605 120.570 0.003 0.000 3.098 544 I HA -0.056 4.114 4.170 -0.000 0.000 0.241 544 I C 2.307 178.412 176.117 -0.019 0.000 1.081 544 I CA 1.339 62.637 61.300 -0.005 0.000 1.487 544 I CB -0.714 37.285 38.000 -0.001 0.000 1.366 544 I HN 0.440 nan 8.210 nan 0.000 0.463 545 C N 0.192 119.474 119.300 -0.030 0.000 2.512 545 C HA 0.457 4.917 4.460 -0.000 0.000 0.276 545 C C 1.859 176.838 174.990 -0.017 0.000 1.368 545 C CA 0.346 59.340 59.018 -0.040 0.000 1.755 545 C CB -0.291 27.409 27.740 -0.067 0.000 2.008 545 C HN 0.749 nan 8.230 nan 0.000 0.511 546 G N 1.073 109.868 108.800 -0.009 0.000 2.176 546 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 546 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 546 G C 0.249 175.148 174.900 -0.001 0.000 0.979 546 G CA 0.772 45.873 45.100 0.001 0.000 0.641 546 G HN 0.621 nan 8.290 nan 0.000 0.530 547 D N 0.459 120.850 120.400 -0.016 0.000 1.821 547 D HA 0.244 4.884 4.640 -0.000 0.000 0.307 547 D C 0.919 177.210 176.300 -0.014 0.000 1.054 547 D CA 1.073 55.057 54.000 -0.027 0.000 0.832 547 D CB 0.085 40.849 40.800 -0.059 0.000 1.150 547 D HN 0.375 nan 8.370 nan 0.000 0.407 548 E N -0.866 119.323 120.200 -0.017 0.000 2.191 548 E HA 0.590 4.940 4.350 -0.000 0.000 0.274 548 E C -1.371 175.236 176.600 0.011 0.000 0.948 548 E CA -0.840 55.557 56.400 -0.005 0.000 0.802 548 E CB 1.596 31.290 29.700 -0.011 0.000 1.137 548 E HN 0.355 nan 8.360 nan 0.000 0.397 549 A N 2.706 125.538 122.820 0.020 0.000 2.310 549 A HA 0.497 4.817 4.320 -0.000 0.000 0.299 549 A C 0.238 177.856 177.584 0.056 0.000 1.147 549 A CA -0.303 51.758 52.037 0.040 0.000 0.818 549 A CB 1.060 20.076 19.000 0.027 0.000 1.096 549 A HN 0.657 nan 8.150 nan 0.000 0.495 550 S N -0.020 115.748 115.700 0.113 0.000 2.604 550 S HA 0.529 4.999 4.470 -0.000 0.000 0.235 550 S C 0.665 175.372 174.600 0.177 0.000 1.043 550 S CA 0.441 58.728 58.200 0.146 0.000 0.997 550 S CB 0.410 63.706 63.200 0.161 0.000 0.956 550 S HN 1.951 nan 8.310 nan 0.000 0.535 551 G N 1.105 109.971 108.800 0.111 0.000 2.340 551 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 551 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 551 G C -1.503 173.161 174.900 -0.393 0.000 1.312 551 G CA -0.462 44.553 45.100 -0.142 0.000 0.942 551 G HN 0.479 nan 8.290 nan 0.000 0.495 552 A N 0.315 122.816 122.820 -0.531 0.000 2.301 552 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 552 A C -0.356 176.781 177.584 -0.746 0.000 1.185 552 A CA -0.323 51.451 52.037 -0.439 0.000 0.830 552 A CB 0.361 19.218 19.000 -0.239 0.000 1.112 552 A HN 0.941 nan 8.150 nan 0.000 0.508 553 H N 1.805 120.834 119.070 -0.069 0.000 2.877 553 H HA 0.249 4.804 4.556 -0.000 0.000 0.347 553 H C -0.709 174.591 175.328 -0.046 0.000 1.042 553 H CA -0.338 55.620 56.048 -0.149 0.000 1.276 553 H CB 0.642 30.393 29.762 -0.017 0.000 1.681 553 H HN 0.810 nan 8.280 nan 0.000 0.521 554 Y N 0.913 121.235 120.300 0.036 0.000 4.604 554 Y HA -0.304 4.246 4.550 -0.000 0.000 0.217 554 Y C 1.329 177.156 175.900 -0.122 0.000 1.048 554 Y CA 1.634 59.712 58.100 -0.038 0.000 1.873 554 Y CB -1.566 36.844 38.460 -0.083 0.000 1.614 554 Y HN 1.096 nan 8.280 nan 0.000 0.610 555 G N -2.086 106.722 108.800 0.013 0.000 2.332 555 G HA2 0.531 4.491 3.960 -0.000 0.000 0.265 555 G HA3 0.531 4.491 3.960 -0.000 0.000 0.265 555 G C -0.208 174.672 174.900 -0.034 0.000 1.329 555 G CA -0.507 44.576 45.100 -0.028 0.000 0.949 555 G HN 0.935 nan 8.290 nan 0.000 0.476 556 A N -0.776 122.024 122.820 -0.034 0.000 2.611 556 A HA 0.391 4.711 4.320 -0.000 0.000 0.259 556 A C 0.695 178.277 177.584 -0.003 0.000 1.177 556 A CA 0.802 52.825 52.037 -0.024 0.000 0.906 556 A CB -0.463 18.527 19.000 -0.017 0.000 1.095 556 A HN 1.551 nan 8.150 nan 0.000 0.530 557 L N 0.465 121.689 121.223 0.001 0.000 2.490 557 L HA 0.387 4.726 4.340 -0.000 0.000 0.274 557 L C 1.201 178.118 176.870 0.078 0.000 1.201 557 L CA 1.492 56.351 54.840 0.033 0.000 0.869 557 L CB 0.008 42.076 42.059 0.016 0.000 1.123 557 L HN 0.926 nan 8.230 nan 0.000 0.484 558 T N -0.591 114.060 114.554 0.161 0.000 2.896 558 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 558 T C 0.058 174.816 174.700 0.097 0.000 1.108 558 T CA -0.902 61.276 62.100 0.129 0.000 1.004 558 T CB 1.167 70.133 68.868 0.164 0.000 1.159 558 T HN 0.822 nan 8.240 nan 0.000 0.499 559 C N 0.765 120.088 119.300 0.038 0.000 2.470 559 C HA 0.843 5.303 4.460 -0.000 0.000 0.350 559 C C 2.447 177.428 174.990 -0.016 0.000 1.341 559 C CA 0.165 59.188 59.018 0.008 0.000 2.440 559 C CB -0.605 27.122 27.740 -0.021 0.000 2.295 559 C HN 1.176 nan 8.230 nan 0.000 0.645 560 G N 1.128 109.911 108.800 -0.027 0.000 2.553 560 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 560 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 560 G C 1.694 176.572 174.900 -0.037 0.000 1.195 560 G CA 2.093 47.165 45.100 -0.046 0.000 0.779 560 G HN 1.207 nan 8.290 nan 0.000 0.577 561 S N -0.126 115.563 115.700 -0.019 0.000 2.356 561 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 561 S C 2.328 176.971 174.600 0.072 0.000 1.032 561 S CA 1.522 59.730 58.200 0.013 0.000 1.005 561 S CB -1.080 62.109 63.200 -0.019 0.000 0.867 561 S HN 0.382 nan 8.310 nan 0.000 0.449 562 C N 2.288 121.616 119.300 0.046 0.000 2.403 562 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 562 C C 2.894 178.003 174.990 0.197 0.000 1.269 562 C CA 1.174 60.262 59.018 0.118 0.000 1.774 562 C CB -1.146 26.627 27.740 0.054 0.000 1.993 562 C HN 0.643 nan 8.230 nan 0.000 0.496 563 K N 1.367 121.825 120.400 0.096 0.000 1.963 563 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 563 K C 1.975 178.680 176.600 0.175 0.000 1.045 563 K CA 2.216 58.571 56.287 0.113 0.000 0.954 563 K CB -0.869 31.513 32.500 -0.197 0.000 0.732 563 K HN 0.338 nan 8.250 nan 0.000 0.442 564 V N 1.853 121.829 119.914 0.103 0.000 2.370 564 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 564 V C 2.390 178.535 176.094 0.085 0.000 1.068 564 V CA 2.297 64.649 62.300 0.088 0.000 1.061 564 V CB -0.880 30.979 31.823 0.060 0.000 0.656 564 V HN 0.361 nan 8.190 nan 0.000 0.455 565 F N 0.664 120.611 119.950 -0.005 0.000 2.051 565 F HA -0.227 4.300 4.527 0.000 0.000 0.296 565 F C 2.205 177.975 175.800 -0.051 0.000 1.122 565 F CA 2.017 60.001 58.000 -0.028 0.000 1.201 565 F CB -0.577 38.409 39.000 -0.025 0.000 0.978 565 F HN 0.138 nan 8.300 nan 0.000 0.472 566 F N 1.574 121.446 119.950 -0.131 0.000 2.111 566 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 566 F C 2.444 177.961 175.800 -0.472 0.000 1.088 566 F CA 2.514 60.304 58.000 -0.350 0.000 1.243 566 F CB -0.671 38.183 39.000 -0.244 0.000 0.996 566 F HN 0.026 nan 8.300 nan 0.000 0.483 567 K N 0.163 120.290 120.400 -0.455 0.000 1.965 567 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 567 K C 2.290 178.636 176.600 -0.423 0.000 1.042 567 K CA 1.530 57.526 56.287 -0.485 0.000 0.950 567 K CB -0.297 32.069 32.500 -0.223 0.000 0.733 567 K HN 0.155 nan 8.250 nan 0.000 0.441 568 R N 0.193 120.522 120.500 -0.284 0.000 2.174 568 R HA -0.230 4.110 4.340 -0.000 0.000 0.253 568 R C 2.254 178.378 176.300 -0.293 0.000 1.165 568 R CA 1.489 57.454 56.100 -0.225 0.000 0.984 568 R CB -0.444 29.769 30.300 -0.146 0.000 0.873 568 R HN 0.320 nan 8.270 nan 0.000 0.456 569 A N 1.133 123.647 122.820 -0.510 0.000 1.831 569 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 569 A C 2.352 179.698 177.584 -0.398 0.000 1.223 569 A CA 1.213 52.958 52.037 -0.487 0.000 0.604 569 A CB -0.765 17.623 19.000 -1.020 0.000 0.878 569 A HN 0.352 nan 8.150 nan 0.000 0.450 570 A N -0.807 121.638 122.820 -0.624 0.000 2.067 570 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 570 A C 1.942 179.353 177.584 -0.288 0.000 1.158 570 A CA 1.713 53.476 52.037 -0.457 0.000 0.661 570 A CB -0.417 18.114 19.000 -0.782 0.000 0.801 570 A HN 0.695 nan 8.150 nan 0.000 0.452 571 E N -0.631 119.389 120.200 -0.300 0.000 2.042 571 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 571 E C 1.816 178.332 176.600 -0.141 0.000 0.974 571 E CA 0.622 56.912 56.400 -0.183 0.000 0.806 571 E CB -0.249 29.354 29.700 -0.162 0.000 0.769 571 E HN 0.488 nan 8.360 nan 0.000 0.451 572 G N 0.310 109.022 108.800 -0.148 0.000 3.155 572 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.213 572 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.213 572 G C 0.423 175.234 174.900 -0.148 0.000 1.196 572 G CA 0.442 45.470 45.100 -0.120 0.000 0.846 572 G HN 0.384 nan 8.290 nan 0.000 0.516 573 K N 0.372 120.672 120.400 -0.168 0.000 4.971 573 K HA -0.194 4.126 4.320 -0.000 0.000 0.296 573 K C 0.139 176.587 176.600 -0.253 0.000 0.724 573 K CA 1.072 57.246 56.287 -0.188 0.000 0.844 573 K CB -1.319 31.104 32.500 -0.128 0.000 1.993 573 K HN 0.474 nan 8.250 nan 0.000 0.384 574 Q N 0.248 119.780 119.800 -0.447 0.000 2.368 574 Q HA 0.405 4.745 4.340 -0.000 0.000 0.263 574 Q C 0.530 176.085 176.000 -0.741 0.000 1.009 574 Q CA 0.146 55.578 55.803 -0.618 0.000 0.818 574 Q CB 1.554 29.763 28.738 -0.881 0.000 1.239 574 Q HN 0.779 nan 8.270 nan 0.000 0.464 575 K N 3.640 123.823 120.400 -0.363 0.000 1.985 575 K HA 0.045 4.365 4.320 -0.000 0.000 0.234 575 K C -0.532 175.983 176.600 -0.141 0.000 1.140 575 K CA 0.226 56.385 56.287 -0.213 0.000 1.141 575 K CB -1.129 31.311 32.500 -0.100 0.000 1.165 575 K HN 0.292 nan 8.250 nan 0.000 0.301 576 Y N 0.667 120.982 120.300 0.026 0.000 2.465 576 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 576 Y C 0.683 176.608 175.900 0.042 0.000 1.102 576 Y CA -0.881 57.243 58.100 0.040 0.000 1.358 576 Y CB 0.482 38.981 38.460 0.066 0.000 1.213 576 Y HN 0.445 nan 8.280 nan 0.000 0.525 577 L N 4.075 125.412 121.223 0.191 0.000 2.287 577 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 577 L C 0.202 177.133 176.870 0.102 0.000 1.022 577 L CA -0.750 54.159 54.840 0.115 0.000 0.814 577 L CB 1.191 43.296 42.059 0.076 0.000 1.217 577 L HN 0.671 nan 8.230 nan 0.000 0.420 578 C N 2.390 121.742 119.300 0.086 0.000 2.703 578 C HA 0.326 4.786 4.460 -0.000 0.000 0.411 578 C C 1.690 176.708 174.990 0.047 0.000 1.290 578 C CA 0.272 59.328 59.018 0.063 0.000 2.054 578 C CB 0.594 28.368 27.740 0.056 0.000 2.732 578 C HN 1.004 nan 8.230 nan 0.000 0.650 579 A N 3.192 126.033 122.820 0.035 0.000 2.267 579 A HA 0.320 4.640 4.320 -0.000 0.000 0.213 579 A C 1.406 179.003 177.584 0.022 0.000 1.192 579 A CA 1.052 53.105 52.037 0.027 0.000 0.851 579 A CB -0.090 18.923 19.000 0.022 0.000 0.881 579 A HN 0.884 nan 8.150 nan 0.000 0.494 580 S N -0.753 114.960 115.700 0.022 0.000 4.383 580 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 580 S C 0.506 175.119 174.600 0.021 0.000 1.122 580 S CA -0.060 58.151 58.200 0.018 0.000 1.745 580 S CB 0.246 63.455 63.200 0.014 0.000 1.094 580 S HN 0.413 nan 8.310 nan 0.000 0.754 581 R N 1.430 121.941 120.500 0.019 0.000 2.586 581 R HA 0.367 4.707 4.340 -0.000 0.000 0.306 581 R C -0.395 175.919 176.300 0.024 0.000 1.079 581 R CA 0.050 56.162 56.100 0.020 0.000 1.083 581 R CB -1.112 29.198 30.300 0.016 0.000 1.306 581 R HN 0.667 nan 8.270 nan 0.000 0.567 582 N N 1.618 120.335 118.700 0.029 0.000 2.809 582 N HA -0.191 4.549 4.740 -0.000 0.000 0.244 582 N C 0.097 175.626 175.510 0.032 0.000 1.018 582 N CA 1.776 54.848 53.050 0.036 0.000 0.917 582 N CB -0.867 37.645 38.487 0.042 0.000 1.130 582 N HN 0.685 nan 8.380 nan 0.000 0.591 583 D N 0.290 120.704 120.400 0.024 0.000 2.349 583 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 583 D C 0.190 176.500 176.300 0.016 0.000 1.063 583 D CA -0.172 53.840 54.000 0.021 0.000 0.847 583 D CB -0.684 40.126 40.800 0.017 0.000 0.933 583 D HN 0.233 nan 8.370 nan 0.000 0.513 584 C N 3.547 122.856 119.300 0.014 0.000 1.750 584 C HA 0.017 4.477 4.460 -0.000 0.000 0.454 584 C C 1.340 176.332 174.990 0.003 0.000 1.443 584 C CA 0.136 59.158 59.018 0.007 0.000 1.576 584 C CB -2.723 25.020 27.740 0.005 0.000 2.921 584 C HN 0.386 nan 8.230 nan 0.000 0.614 585 T N 2.075 116.632 114.554 0.003 0.000 2.822 585 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 585 T C -0.248 174.452 174.700 0.000 0.000 0.991 585 T CA -0.036 62.066 62.100 0.004 0.000 1.176 585 T CB 0.099 68.971 68.868 0.006 0.000 0.951 585 T HN 0.552 nan 8.240 nan 0.000 0.526 586 I N 3.753 124.320 120.570 -0.005 0.000 2.378 586 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 586 I C -0.234 175.878 176.117 -0.009 0.000 0.992 586 I CA -0.861 60.426 61.300 -0.022 0.000 1.154 586 I CB 1.440 39.410 38.000 -0.050 0.000 1.315 586 I HN 0.840 nan 8.210 nan 0.000 0.448 587 D N 3.973 124.374 120.400 0.001 0.000 2.713 587 D HA 0.265 4.905 4.640 -0.000 0.000 0.306 587 D C 0.690 176.985 176.300 -0.009 0.000 1.299 587 D CA -0.224 53.788 54.000 0.021 0.000 0.823 587 D CB 0.983 41.838 40.800 0.092 0.000 1.353 587 D HN 0.287 nan 8.370 nan 0.000 0.447 588 K N -0.000 120.368 120.400 -0.054 0.000 2.097 588 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 588 K C 1.978 178.378 176.600 -0.333 0.000 1.052 588 K CA 2.606 58.746 56.287 -0.245 0.000 0.932 588 K CB -1.681 30.572 32.500 -0.411 0.000 0.716 588 K HN 0.444 nan 8.250 nan 0.000 0.455 589 F N -0.458 119.468 119.950 -0.041 0.000 2.270 589 F HA 0.151 4.678 4.527 -0.000 0.000 0.295 589 F C 2.686 178.457 175.800 -0.048 0.000 1.087 589 F CA 1.284 59.260 58.000 -0.039 0.000 1.365 589 F CB 0.220 39.202 39.000 -0.030 0.000 1.056 589 F HN 0.063 nan 8.300 nan 0.000 0.506 590 R N 0.127 120.703 120.500 0.127 0.000 2.225 590 R HA 0.088 4.428 4.340 -0.000 0.000 0.194 590 R C 2.184 178.460 176.300 -0.039 0.000 0.957 590 R CA 0.194 56.317 56.100 0.040 0.000 1.042 590 R CB -0.194 30.130 30.300 0.039 0.000 1.004 590 R HN 0.168 nan 8.270 nan 0.000 0.509 591 R N 2.318 122.772 120.500 -0.077 0.000 2.228 591 R HA -0.307 4.033 4.340 -0.000 0.000 0.264 591 R C 1.488 177.658 176.300 -0.217 0.000 1.179 591 R CA 2.309 58.309 56.100 -0.167 0.000 0.998 591 R CB -0.692 29.486 30.300 -0.204 0.000 0.885 591 R HN 0.312 nan 8.270 nan 0.000 0.466 592 K N 0.340 120.648 120.400 -0.152 0.000 2.103 592 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 592 K C 1.455 177.990 176.600 -0.110 0.000 1.052 592 K CA 1.305 57.508 56.287 -0.141 0.000 0.945 592 K CB -0.253 32.194 32.500 -0.088 0.000 0.722 592 K HN 0.055 nan 8.250 nan 0.000 0.443 593 N N 0.527 119.183 118.700 -0.073 0.000 2.242 593 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 593 N C 0.119 175.597 175.510 -0.054 0.000 1.005 593 N CA 1.328 54.348 53.050 -0.049 0.000 0.877 593 N CB -0.218 38.253 38.487 -0.027 0.000 0.983 593 N HN 0.429 nan 8.380 nan 0.000 0.439 594 C N 0.343 119.595 119.300 -0.081 0.000 3.171 594 C HA 0.293 4.753 4.460 -0.000 0.000 0.336 594 C C -1.660 173.277 174.990 -0.089 0.000 1.035 594 C CA -1.605 57.375 59.018 -0.063 0.000 1.361 594 C CB 0.692 28.418 27.740 -0.023 0.000 1.804 594 C HN 0.183 nan 8.230 nan 0.000 0.535 595 P HA -0.166 nan 4.420 nan 0.000 0.214 595 P C 1.780 179.134 177.300 0.090 0.000 1.163 595 P CA 2.044 65.079 63.100 -0.108 0.000 0.889 595 P CB 0.141 31.485 31.700 -0.592 0.000 0.790 596 S N -0.695 115.080 115.700 0.126 0.000 2.380 596 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 596 S C 2.210 176.910 174.600 0.166 0.000 1.050 596 S CA 2.169 60.502 58.200 0.223 0.000 1.100 596 S CB -1.244 62.066 63.200 0.184 0.000 0.984 596 S HN 0.220 nan 8.310 nan 0.000 0.434 597 C N 1.239 120.596 119.300 0.094 0.000 2.413 597 C HA -0.013 4.447 4.460 -0.000 0.000 0.276 597 C C 2.845 177.875 174.990 0.067 0.000 1.236 597 C CA 1.171 60.232 59.018 0.070 0.000 1.735 597 C CB -1.540 26.219 27.740 0.032 0.000 2.031 597 C HN 0.685 nan 8.230 nan 0.000 0.474 598 R N 0.424 120.933 120.500 0.016 0.000 2.097 598 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 598 R C 2.175 178.558 176.300 0.139 0.000 1.135 598 R CA 2.031 58.106 56.100 -0.041 0.000 0.934 598 R CB -0.750 29.339 30.300 -0.352 0.000 0.846 598 R HN 0.418 nan 8.270 nan 0.000 0.431 599 L N 1.911 123.332 121.223 0.330 0.000 1.991 599 L HA -0.282 4.058 4.340 -0.000 0.000 0.221 599 L C 2.567 179.566 176.870 0.214 0.000 1.079 599 L CA 2.610 57.667 54.840 0.362 0.000 0.778 599 L CB -0.829 41.444 42.059 0.357 0.000 0.893 599 L HN 0.354 nan 8.230 nan 0.000 0.437 600 R N -0.502 120.148 120.500 0.250 0.000 2.152 600 R HA -0.217 4.123 4.340 -0.000 0.000 0.232 600 R C 2.252 178.669 176.300 0.195 0.000 1.117 600 R CA 1.801 58.070 56.100 0.281 0.000 0.981 600 R CB -0.628 29.804 30.300 0.220 0.000 0.870 600 R HN 0.343 nan 8.270 nan 0.000 0.451 601 K N 0.454 120.934 120.400 0.133 0.000 2.209 601 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 601 K C 1.601 178.246 176.600 0.074 0.000 1.048 601 K CA 1.618 57.957 56.287 0.087 0.000 0.940 601 K CB -0.091 32.439 32.500 0.051 0.000 0.729 601 K HN 0.293 nan 8.250 nan 0.000 0.451 602 C N -0.370 118.973 119.300 0.072 0.000 2.541 602 C HA -0.052 4.408 4.460 -0.000 0.000 0.282 602 C C 2.221 177.201 174.990 -0.018 0.000 1.263 602 C CA 0.353 59.361 59.018 -0.017 0.000 1.709 602 C CB -1.014 26.732 27.740 0.010 0.000 2.097 602 C HN 0.467 nan 8.230 nan 0.000 0.480 603 Y N 1.387 121.785 120.300 0.163 0.000 2.069 603 Y HA -0.258 4.292 4.550 -0.000 0.000 0.278 603 Y C 2.497 178.436 175.900 0.065 0.000 1.175 603 Y CA 2.043 60.217 58.100 0.124 0.000 1.134 603 Y CB -1.125 37.422 38.460 0.145 0.000 0.965 603 Y HN 0.486 nan 8.280 nan 0.000 0.498 604 E N 0.115 120.459 120.200 0.240 0.000 2.049 604 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 604 E C 1.809 178.461 176.600 0.086 0.000 1.007 604 E CA 1.385 57.869 56.400 0.139 0.000 0.809 604 E CB -0.331 29.440 29.700 0.119 0.000 0.749 604 E HN 0.372 nan 8.360 nan 0.000 0.450 605 A N 0.418 123.275 122.820 0.062 0.000 2.291 605 A HA 0.348 4.668 4.320 -0.000 0.000 0.220 605 A C 0.711 178.302 177.584 0.012 0.000 1.262 605 A CA 0.700 52.754 52.037 0.029 0.000 0.867 605 A CB -0.662 18.347 19.000 0.015 0.000 0.888 605 A HN 0.457 nan 8.150 nan 0.000 0.487 606 G N -0.948 107.870 108.800 0.030 0.000 3.396 606 G HA2 0.028 3.988 3.960 -0.000 0.000 0.682 606 G HA3 0.028 3.988 3.960 -0.000 0.000 0.682 606 G C -0.708 174.159 174.900 -0.055 0.000 0.924 606 G CA 0.241 45.350 45.100 0.016 0.000 0.770 606 G HN 1.026 nan 8.290 nan 0.000 0.484 607 M N 1.156 120.719 119.600 -0.061 0.000 2.724 607 M HA 0.630 5.110 4.480 -0.000 0.000 0.280 607 M C -0.483 175.763 176.300 -0.090 0.000 1.090 607 M CA -0.084 55.053 55.300 -0.272 0.000 0.838 607 M CB 2.146 34.295 32.600 -0.752 0.000 1.729 607 M HN 1.437 nan 8.290 nan 0.000 0.530 608 T N 0.576 115.107 114.554 -0.039 0.000 2.677 608 T HA 0.543 4.893 4.350 -0.000 0.000 0.305 608 T C -1.080 173.864 174.700 0.408 0.000 1.569 608 T CA -0.611 61.667 62.100 0.298 0.000 0.984 608 T CB 1.166 70.169 68.868 0.225 0.000 1.629 608 T HN 0.666 nan 8.240 nan 0.000 0.494 609 L N 0.914 122.352 121.223 0.358 0.000 2.638 609 L HA 0.582 4.922 4.340 -0.000 0.000 0.232 609 L C 1.218 178.230 176.870 0.236 0.000 1.099 609 L CA 0.562 55.590 54.840 0.314 0.000 0.883 609 L CB 0.352 42.524 42.059 0.187 0.000 1.136 609 L HN 1.023 nan 8.230 nan 0.000 0.492 610 G N 0.000 108.909 108.800 0.182 0.000 0.000 610 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 610 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 610 G CA 0.000 45.174 45.100 0.124 0.000 0.000 610 G HN 0.000 nan 8.290 nan 0.000 0.000