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 3gxe_1_B DATA FIRST_RESID 516 DATA SEQUENCE DQcIVDDITY NVQDTFHKKH EEGHMLNcTc FGQGRGRWKc DPVDQcQDSE DATA SEQUENCE TGTFYQIGDS WEKYVHGVRY QcYcYGRGIG EWHcQPLQT 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 516 D HA 0.000 nan 4.640 nan 0.000 0.175 516 D C 0.000 176.333 176.300 0.055 0.000 2.045 516 D CA 0.000 54.030 54.000 0.050 0.000 0.868 516 D CB 0.000 40.839 40.800 0.065 0.000 0.688 517 Q N 0.007 119.845 119.800 0.063 0.000 2.553 517 Q HA 0.709 5.051 4.340 0.003 0.000 0.293 517 Q C -1.134 174.928 176.000 0.103 0.000 1.038 517 Q CA -0.817 55.025 55.803 0.064 0.000 0.777 517 Q CB 2.403 31.154 28.738 0.022 0.000 1.487 517 Q HN 0.542 nan 8.270 nan 0.000 0.426 518 c N 1.177 119.844 118.600 0.111 0.000 2.456 518 c HA 0.697 5.269 4.570 0.003 0.000 0.325 518 c C -0.408 173.702 174.090 0.033 0.000 1.217 518 c CA -0.545 55.875 56.329 0.151 0.000 1.687 518 c CB 0.183 42.827 42.510 0.223 0.000 2.270 518 c HN 0.583 nan 8.230 nan 0.000 0.499 519 I N 2.817 123.397 120.570 0.016 0.000 2.410 519 I HA 0.506 4.678 4.170 0.003 0.000 0.286 519 I C -0.849 175.165 176.117 -0.171 0.000 1.009 519 I CA -0.264 60.987 61.300 -0.082 0.000 1.111 519 I CB 1.230 39.212 38.000 -0.030 0.000 1.262 519 I HN 0.303 nan 8.210 nan 0.000 0.443 520 V N 4.317 124.051 119.914 -0.300 0.000 2.482 520 V HA 0.331 4.453 4.120 0.003 0.000 0.295 520 V C -0.520 175.428 176.094 -0.243 0.000 1.026 520 V CA -0.709 61.333 62.300 -0.431 0.000 0.856 520 V CB 1.460 32.798 31.823 -0.809 0.000 1.001 520 V HN 0.793 nan 8.190 nan 0.000 0.424 521 D N 3.327 123.636 120.400 -0.151 0.000 2.689 521 D HA -0.184 4.458 4.640 0.003 0.000 0.237 521 D C 0.646 176.876 176.300 -0.117 0.000 1.148 521 D CA 1.411 55.348 54.000 -0.104 0.000 0.656 521 D CB -0.797 39.947 40.800 -0.094 0.000 1.050 521 D HN 0.940 nan 8.370 nan 0.000 0.426 522 D N -2.034 118.297 120.400 -0.115 0.000 2.978 522 D HA -0.223 4.419 4.640 0.003 0.000 0.205 522 D C 0.421 176.611 176.300 -0.183 0.000 1.093 522 D CA 1.070 54.997 54.000 -0.121 0.000 1.006 522 D CB -0.956 39.788 40.800 -0.093 0.000 1.116 522 D HN 0.524 nan 8.370 nan 0.000 0.419 523 I N 0.553 120.969 120.570 -0.257 0.000 2.437 523 I HA 0.230 4.402 4.170 0.003 0.000 0.298 523 I C 0.703 176.485 176.117 -0.558 0.000 0.984 523 I CA -0.263 60.776 61.300 -0.435 0.000 1.214 523 I CB 1.918 39.589 38.000 -0.550 0.000 1.365 523 I HN -0.302 nan 8.210 nan 0.000 0.469 524 T N 4.820 119.011 114.554 -0.604 0.000 2.794 524 T HA 0.545 4.897 4.350 0.003 0.000 0.280 524 T C -0.951 173.339 174.700 -0.682 0.000 0.987 524 T CA -0.275 61.538 62.100 -0.479 0.000 0.993 524 T CB 0.582 69.294 68.868 -0.260 0.000 0.939 524 T HN 0.200 nan 8.240 nan 0.000 0.449 525 Y N 1.611 121.769 120.300 -0.236 0.000 2.524 525 Y HA 0.466 5.018 4.550 0.003 0.000 0.344 525 Y C 0.706 176.545 175.900 -0.101 0.000 1.012 525 Y CA -1.286 56.686 58.100 -0.212 0.000 1.068 525 Y CB 1.401 39.663 38.460 -0.329 0.000 1.249 525 Y HN 0.461 nan 8.280 nan 0.000 0.468 526 N N 0.057 118.818 118.700 0.102 0.000 2.493 526 N HA 0.299 5.042 4.740 0.003 0.000 0.275 526 N C -0.840 174.711 175.510 0.068 0.000 1.186 526 N CA -0.474 52.612 53.050 0.061 0.000 0.978 526 N CB 1.466 39.974 38.487 0.035 0.000 1.184 526 N HN 0.289 nan 8.380 nan 0.000 0.487 527 V N 2.038 121.984 119.914 0.052 0.000 2.694 527 V HA -0.070 4.052 4.120 0.003 0.000 0.306 527 V C 1.133 177.228 176.094 0.002 0.000 1.054 527 V CA 0.599 62.921 62.300 0.038 0.000 1.161 527 V CB -0.003 31.851 31.823 0.052 0.000 0.916 527 V HN 0.744 nan 8.190 nan 0.000 0.490 528 Q N 0.006 119.771 119.800 -0.057 0.000 2.385 528 Q HA -0.174 4.168 4.340 0.003 0.000 0.215 528 Q C -0.172 175.789 176.000 -0.065 0.000 0.671 528 Q CA 1.027 56.781 55.803 -0.082 0.000 1.335 528 Q CB -0.732 27.986 28.738 -0.033 0.000 1.425 528 Q HN 0.912 nan 8.270 nan 0.000 0.781 529 D N 1.239 121.623 120.400 -0.027 0.000 2.302 529 D HA 0.278 4.920 4.640 0.003 0.000 0.248 529 D C 0.387 176.683 176.300 -0.006 0.000 1.094 529 D CA 0.594 54.609 54.000 0.025 0.000 0.897 529 D CB 0.990 41.862 40.800 0.120 0.000 1.200 529 D HN 0.191 nan 8.370 nan 0.000 0.429 530 T N -0.894 113.656 114.554 -0.006 0.000 2.887 530 T HA 0.806 5.158 4.350 0.003 0.000 0.288 530 T C -0.460 174.222 174.700 -0.029 0.000 1.021 530 T CA -0.839 61.188 62.100 -0.122 0.000 1.000 530 T CB 0.917 69.674 68.868 -0.185 0.000 1.034 530 T HN 0.331 nan 8.240 nan 0.000 0.467 531 F N -1.348 118.357 119.950 -0.408 0.000 2.779 531 F HA 0.757 5.286 4.527 0.003 0.000 0.316 531 F C -1.301 174.215 175.800 -0.474 0.000 1.164 531 F CA -1.512 56.269 58.000 -0.365 0.000 0.924 531 F CB 0.695 39.430 39.000 -0.442 0.000 1.348 531 F HN 0.711 nan 8.300 nan 0.000 0.467 532 H N 0.051 119.146 119.070 0.043 0.000 2.621 532 H HA 0.744 5.302 4.556 0.003 0.000 0.360 532 H C -1.165 174.201 175.328 0.064 0.000 1.163 532 H CA -1.002 55.020 56.048 -0.043 0.000 1.194 532 H CB 2.114 31.864 29.762 -0.020 0.000 1.649 532 H HN 0.736 nan 8.280 nan 0.000 0.532 533 K N 1.350 121.818 120.400 0.112 0.000 2.543 533 K HA 0.261 4.583 4.320 0.003 0.000 0.255 533 K C -1.438 175.169 176.600 0.010 0.000 0.934 533 K CA -0.833 55.503 56.287 0.081 0.000 0.810 533 K CB 1.787 34.337 32.500 0.083 0.000 1.315 533 K HN 0.506 nan 8.250 nan 0.000 0.433 534 K N 3.532 123.919 120.400 -0.021 0.000 2.285 534 K HA 0.092 4.414 4.320 0.003 0.000 0.286 534 K C -0.300 176.227 176.600 -0.121 0.000 1.072 534 K CA -0.554 55.683 56.287 -0.085 0.000 0.913 534 K CB 0.469 32.924 32.500 -0.074 0.000 1.067 534 K HN 0.557 nan 8.250 nan 0.000 0.479 535 H N 2.776 121.639 119.070 -0.345 0.000 2.836 535 H HA -0.081 4.477 4.556 0.003 0.000 0.368 535 H C 0.690 175.864 175.328 -0.256 0.000 1.164 535 H CA 1.098 56.913 56.048 -0.388 0.000 1.425 535 H CB 1.256 30.459 29.762 -0.933 0.000 1.414 535 H HN 0.852 nan 8.280 nan 0.000 0.614 536 E N 1.836 121.786 120.200 -0.416 0.000 2.118 536 E HA -0.171 4.181 4.350 0.003 0.000 0.195 536 E C 1.290 177.934 176.600 0.074 0.000 0.992 536 E CA 1.045 57.361 56.400 -0.139 0.000 0.804 536 E CB 0.269 29.865 29.700 -0.173 0.000 0.741 536 E HN 0.613 nan 8.360 nan 0.000 0.458 537 E N -1.180 119.228 120.200 0.346 0.000 2.268 537 E HA -0.091 4.261 4.350 0.003 0.000 0.195 537 E C 1.467 178.213 176.600 0.244 0.000 0.995 537 E CA 1.024 57.606 56.400 0.303 0.000 0.836 537 E CB 0.467 30.402 29.700 0.392 0.000 0.763 537 E HN 0.493 nan 8.360 nan 0.000 0.491 538 G N 1.467 110.301 108.800 0.057 0.000 2.336 538 G HA2 -0.174 3.789 3.960 0.003 0.000 0.194 538 G HA3 -0.174 3.789 3.960 0.003 0.000 0.194 538 G C 0.308 175.090 174.900 -0.196 0.000 0.999 538 G CA 0.075 45.202 45.100 0.045 0.000 0.669 538 G HN 0.442 nan 8.290 nan 0.000 0.482 539 H N -0.106 118.568 119.070 -0.660 0.000 2.547 539 H HA 0.736 5.294 4.556 0.003 0.000 0.362 539 H C 0.285 175.381 175.328 -0.387 0.000 1.181 539 H CA -0.361 55.087 56.048 -1.000 0.000 1.376 539 H CB 1.105 29.966 29.762 -1.502 0.000 1.488 539 H HN 0.170 nan 8.280 nan 0.000 0.583 540 M N 1.650 121.122 119.600 -0.213 0.000 2.274 540 M HA 0.357 4.839 4.480 0.003 0.000 0.344 540 M C -1.347 174.940 176.300 -0.023 0.000 1.161 540 M CA -0.336 54.902 55.300 -0.102 0.000 1.126 540 M CB 0.459 33.021 32.600 -0.064 0.000 1.522 540 M HN 0.598 nan 8.290 nan 0.000 0.461 541 L N 4.253 125.480 121.223 0.007 0.000 2.370 541 L HA 0.571 4.913 4.340 0.003 0.000 0.266 541 L C -0.576 176.288 176.870 -0.010 0.000 1.002 541 L CA -1.007 53.841 54.840 0.013 0.000 0.818 541 L CB 1.959 44.023 42.059 0.008 0.000 1.325 541 L HN 0.755 nan 8.230 nan 0.000 0.418 542 N N 1.235 119.885 118.700 -0.083 0.000 2.421 542 N HA 0.490 5.232 4.740 0.003 0.000 0.285 542 N C -1.215 174.058 175.510 -0.395 0.000 1.027 542 N CA -0.418 52.447 53.050 -0.308 0.000 0.918 542 N CB 1.843 40.201 38.487 -0.215 0.000 1.152 542 N HN 0.507 nan 8.380 nan 0.000 0.485 543 c N 0.542 118.709 118.600 -0.722 0.000 2.848 543 c HA 0.755 5.327 4.570 0.003 0.000 0.317 543 c C -0.033 173.581 174.090 -0.794 0.000 1.260 543 c CA -0.436 55.395 56.329 -0.830 0.000 1.656 543 c CB 1.693 43.304 42.510 -1.498 0.000 2.174 543 c HN 0.783 nan 8.230 nan 0.000 0.479 544 T N 0.455 114.727 114.554 -0.470 0.000 2.952 544 T HA 0.353 4.705 4.350 0.003 0.000 0.305 544 T C -0.989 173.548 174.700 -0.272 0.000 1.064 544 T CA -0.238 61.615 62.100 -0.411 0.000 1.008 544 T CB 1.297 69.829 68.868 -0.560 0.000 1.078 544 T HN 0.883 nan 8.240 nan 0.000 0.459 545 c N 4.584 123.077 118.600 -0.180 0.000 2.265 545 c HA 0.580 5.152 4.570 0.003 0.000 0.332 545 c C 0.918 174.890 174.090 -0.197 0.000 1.248 545 c CA -0.581 55.748 56.329 -0.001 0.000 1.727 545 c CB -2.116 40.465 42.510 0.118 0.000 2.348 545 c HN 0.955 nan 8.230 nan 0.000 0.519 546 F N 3.845 123.884 119.950 0.149 0.000 2.437 546 F HA 0.286 4.815 4.527 0.003 0.000 0.288 546 F C 2.199 178.054 175.800 0.090 0.000 1.085 546 F CA 1.176 59.232 58.000 0.093 0.000 1.430 546 F CB -0.601 38.438 39.000 0.064 0.000 1.120 546 F HN 0.844 nan 8.300 nan 0.000 0.556 547 G N 0.119 109.101 108.800 0.304 0.000 4.430 547 G HA2 -0.447 3.515 3.960 0.003 0.000 0.332 547 G HA3 -0.447 3.515 3.960 0.003 0.000 0.332 547 G C 0.590 175.591 174.900 0.167 0.000 1.338 547 G CA 0.535 45.758 45.100 0.205 0.000 1.024 547 G HN 0.322 nan 8.290 nan 0.000 0.750 548 Q N -0.079 119.805 119.800 0.140 0.000 2.453 548 Q HA -0.101 4.241 4.340 0.003 0.000 0.294 548 Q C 1.608 177.647 176.000 0.064 0.000 1.295 548 Q CA 1.674 57.534 55.803 0.095 0.000 0.853 548 Q CB -1.813 26.976 28.738 0.085 0.000 1.193 548 Q HN 2.744 nan 8.270 nan 0.000 0.461 549 G N -0.440 108.399 108.800 0.065 0.000 2.284 549 G HA2 -0.349 3.613 3.960 0.003 0.000 0.230 549 G HA3 -0.349 3.613 3.960 0.003 0.000 0.230 549 G C 0.605 175.536 174.900 0.051 0.000 1.021 549 G CA 0.311 45.440 45.100 0.048 0.000 0.619 549 G HN 0.373 nan 8.290 nan 0.000 0.510 550 R N 0.232 120.770 120.500 0.063 0.000 2.572 550 R HA 0.454 4.796 4.340 0.003 0.000 0.370 550 R C 1.326 177.688 176.300 0.105 0.000 1.005 550 R CA 0.380 56.520 56.100 0.065 0.000 1.146 550 R CB 0.848 31.173 30.300 0.041 0.000 1.390 550 R HN 1.363 nan 8.270 nan 0.000 0.553 551 G N 2.718 111.599 108.800 0.134 0.000 2.333 551 G HA2 -0.330 3.632 3.960 0.003 0.000 0.296 551 G HA3 -0.330 3.632 3.960 0.003 0.000 0.296 551 G C -0.272 174.807 174.900 0.299 0.000 1.059 551 G CA 0.006 45.228 45.100 0.203 0.000 1.050 551 G HN 0.249 nan 8.290 nan 0.000 0.508 552 R N -0.187 120.460 120.500 0.246 0.000 2.438 552 R HA 0.547 4.889 4.340 0.003 0.000 0.287 552 R C 0.579 177.144 176.300 0.441 0.000 1.077 552 R CA 0.232 56.455 56.100 0.205 0.000 1.034 552 R CB 0.787 31.140 30.300 0.088 0.000 0.993 552 R HN 0.602 nan 8.270 nan 0.000 0.459 553 W N 1.427 122.881 121.300 0.257 0.000 3.107 553 W HA 0.578 5.240 4.660 0.003 0.000 0.331 553 W C -1.430 175.242 176.519 0.255 0.000 1.204 553 W CA -1.034 56.500 57.345 0.314 0.000 1.184 553 W CB 1.048 30.657 29.460 0.249 0.000 1.421 553 W HN 0.389 nan 8.180 nan 0.000 0.544 554 K N 1.269 121.960 120.400 0.486 0.000 2.469 554 K HA 0.676 4.998 4.320 0.003 0.000 0.254 554 K C -1.767 174.956 176.600 0.204 0.000 0.939 554 K CA -0.254 56.175 56.287 0.236 0.000 0.812 554 K CB 2.441 35.081 32.500 0.233 0.000 1.301 554 K HN 0.656 nan 8.250 nan 0.000 0.433 555 c N 1.978 120.659 118.600 0.136 0.000 2.498 555 c HA 0.532 5.104 4.570 0.003 0.000 0.316 555 c C -1.224 172.888 174.090 0.037 0.000 1.209 555 c CA -0.851 55.514 56.329 0.060 0.000 1.518 555 c CB 1.327 43.927 42.510 0.150 0.000 2.147 555 c HN 0.774 nan 8.230 nan 0.000 0.483 556 D N 2.415 122.811 120.400 -0.007 0.000 2.342 556 D HA 0.435 5.077 4.640 0.003 0.000 0.243 556 D C -2.568 173.741 176.300 0.015 0.000 1.019 556 D CA -1.507 52.496 54.000 0.005 0.000 0.864 556 D CB 1.669 42.463 40.800 -0.009 0.000 1.315 556 D HN 0.167 nan 8.370 nan 0.000 0.468 557 P HA 0.023 nan 4.420 nan 0.000 0.266 557 P C -0.023 177.280 177.300 0.005 0.000 1.215 557 P CA -0.134 62.975 63.100 0.016 0.000 0.763 557 P CB 0.505 32.170 31.700 -0.058 0.000 0.806 558 V N 3.511 123.436 119.914 0.017 0.000 3.051 558 V HA -0.026 4.096 4.120 0.003 0.000 0.306 558 V C 0.890 176.995 176.094 0.019 0.000 1.083 558 V CA 0.156 62.471 62.300 0.025 0.000 1.104 558 V CB 0.442 32.290 31.823 0.041 0.000 1.027 558 V HN 0.518 nan 8.190 nan 0.000 0.483 559 D N 3.592 124.012 120.400 0.033 0.000 2.382 559 D HA 0.286 4.928 4.640 0.003 0.000 0.259 559 D C -0.035 176.298 176.300 0.056 0.000 1.224 559 D CA 0.295 54.324 54.000 0.048 0.000 0.894 559 D CB 0.198 41.033 40.800 0.059 0.000 1.127 559 D HN 0.651 nan 8.370 nan 0.000 0.487 560 Q N 1.665 121.509 119.800 0.074 0.000 2.648 560 Q HA 0.535 4.877 4.340 0.003 0.000 0.300 560 Q C -1.354 174.732 176.000 0.144 0.000 0.954 560 Q CA -1.012 54.843 55.803 0.087 0.000 0.757 560 Q CB 0.559 29.329 28.738 0.054 0.000 1.482 560 Q HN 0.380 nan 8.270 nan 0.000 0.437 561 c N 0.575 119.248 118.600 0.122 0.000 2.391 561 c HA 0.620 5.192 4.570 0.003 0.000 0.339 561 c C -0.556 173.490 174.090 -0.074 0.000 1.205 561 c CA -0.389 55.986 56.329 0.076 0.000 1.937 561 c CB 1.206 43.733 42.510 0.028 0.000 2.341 561 c HN 0.783 nan 8.230 nan 0.000 0.516 562 Q N 1.649 121.348 119.800 -0.169 0.000 2.325 562 Q HA 0.247 4.589 4.340 0.003 0.000 0.270 562 Q C -1.134 174.570 176.000 -0.494 0.000 1.020 562 Q CA -0.309 55.238 55.803 -0.427 0.000 0.785 562 Q CB 1.197 29.688 28.738 -0.411 0.000 1.259 562 Q HN 0.788 nan 8.270 nan 0.000 0.452 563 D N 1.638 121.677 120.400 -0.603 0.000 2.425 563 D HA 0.038 4.680 4.640 0.003 0.000 0.247 563 D C 0.287 176.488 176.300 -0.165 0.000 1.147 563 D CA 0.474 54.186 54.000 -0.480 0.000 0.879 563 D CB 1.443 42.075 40.800 -0.279 0.000 1.179 563 D HN 0.574 nan 8.370 nan 0.000 0.456 564 S N 3.099 118.853 115.700 0.091 0.000 2.345 564 S HA -0.164 4.308 4.470 0.003 0.000 0.220 564 S C 1.523 176.150 174.600 0.044 0.000 1.031 564 S CA 1.002 59.280 58.200 0.129 0.000 0.996 564 S CB -0.095 63.253 63.200 0.247 0.000 0.882 564 S HN 0.551 nan 8.310 nan 0.000 0.445 565 E N 1.100 121.336 120.200 0.060 0.000 2.006 565 E HA -0.099 4.253 4.350 0.003 0.000 0.192 565 E C 2.592 179.187 176.600 -0.009 0.000 0.993 565 E CA 1.799 58.217 56.400 0.030 0.000 0.808 565 E CB -0.767 28.962 29.700 0.048 0.000 0.764 565 E HN 0.691 nan 8.360 nan 0.000 0.449 566 T N -2.811 111.730 114.554 -0.021 0.000 2.995 566 T HA 0.054 4.406 4.350 0.003 0.000 0.269 566 T C 1.767 176.384 174.700 -0.138 0.000 1.091 566 T CA 0.822 62.887 62.100 -0.057 0.000 1.128 566 T CB -0.385 68.460 68.868 -0.038 0.000 0.891 566 T HN 0.380 nan 8.240 nan 0.000 0.492 567 G N 1.171 109.851 108.800 -0.200 0.000 2.175 567 G HA2 -0.269 3.693 3.960 0.003 0.000 0.265 567 G HA3 -0.269 3.693 3.960 0.003 0.000 0.265 567 G C 0.225 174.800 174.900 -0.542 0.000 0.979 567 G CA 0.479 45.385 45.100 -0.324 0.000 0.663 567 G HN 0.746 nan 8.290 nan 0.000 0.533 568 T N 0.566 114.825 114.554 -0.491 0.000 2.913 568 T HA 0.509 4.861 4.350 0.003 0.000 0.297 568 T C 0.167 174.305 174.700 -0.937 0.000 1.029 568 T CA 0.208 61.928 62.100 -0.634 0.000 1.104 568 T CB 0.739 69.247 68.868 -0.600 0.000 0.964 568 T HN 0.191 nan 8.240 nan 0.000 0.532 569 F N 1.907 121.459 119.950 -0.663 0.000 2.404 569 F HA 0.501 5.029 4.527 0.003 0.000 0.339 569 F C -0.190 175.051 175.800 -0.931 0.000 1.105 569 F CA -0.697 56.947 58.000 -0.594 0.000 1.087 569 F CB 0.918 39.741 39.000 -0.294 0.000 1.143 569 F HN 0.487 nan 8.300 nan 0.000 0.491 570 Y N 1.345 121.446 120.300 -0.332 0.000 2.462 570 Y HA 0.398 4.950 4.550 0.003 0.000 0.346 570 Y C -0.232 175.551 175.900 -0.194 0.000 0.976 570 Y CA -1.246 56.612 58.100 -0.403 0.000 1.044 570 Y CB 1.440 39.362 38.460 -0.896 0.000 1.230 570 Y HN 0.382 nan 8.280 nan 0.000 0.455 571 Q N 1.989 121.790 119.800 0.002 0.000 2.260 571 Q HA 0.393 4.735 4.340 0.003 0.000 0.238 571 Q C -0.131 175.853 176.000 -0.027 0.000 0.948 571 Q CA -0.712 55.082 55.803 -0.015 0.000 0.895 571 Q CB 1.656 30.369 28.738 -0.041 0.000 1.218 571 Q HN 0.681 nan 8.270 nan 0.000 0.470 572 I N 1.113 121.669 120.570 -0.023 0.000 2.821 572 I HA -0.085 4.087 4.170 0.003 0.000 0.294 572 I C 1.315 177.364 176.117 -0.112 0.000 1.210 572 I CA 1.508 62.777 61.300 -0.051 0.000 1.430 572 I CB -0.270 37.739 38.000 0.014 0.000 1.356 572 I HN 0.960 nan 8.210 nan 0.000 0.563 573 G N 4.080 112.696 108.800 -0.306 0.000 2.213 573 G HA2 -0.213 3.749 3.960 0.003 0.000 0.236 573 G HA3 -0.213 3.749 3.960 0.003 0.000 0.236 573 G C 0.010 174.723 174.900 -0.312 0.000 0.991 573 G CA -0.386 44.551 45.100 -0.272 0.000 0.629 573 G HN 0.577 nan 8.290 nan 0.000 0.517 574 D N 1.130 121.380 120.400 -0.249 0.000 2.372 574 D HA 0.561 5.203 4.640 0.003 0.000 0.243 574 D C 0.666 176.949 176.300 -0.029 0.000 1.121 574 D CA 0.998 54.974 54.000 -0.040 0.000 0.898 574 D CB 1.445 42.308 40.800 0.105 0.000 1.202 574 D HN 0.653 nan 8.370 nan 0.000 0.428 575 S N 0.574 116.367 115.700 0.156 0.000 2.536 575 S HA 0.800 5.272 4.470 0.003 0.000 0.287 575 S C -1.163 173.580 174.600 0.239 0.000 1.101 575 S CA -1.106 57.187 58.200 0.155 0.000 0.950 575 S CB 1.149 64.442 63.200 0.155 0.000 1.056 575 S HN 0.614 nan 8.310 nan 0.000 0.481 576 W N 0.675 121.834 121.300 -0.234 0.000 3.047 576 W HA 0.848 5.511 4.660 0.004 0.000 0.341 576 W C -1.152 175.288 176.519 -0.130 0.000 1.225 576 W CA -0.929 56.283 57.345 -0.221 0.000 1.150 576 W CB 0.704 29.860 29.460 -0.507 0.000 1.470 576 W HN 0.619 nan 8.180 nan 0.000 0.578 577 E N 1.381 121.612 120.200 0.052 0.000 2.235 577 E HA 0.556 4.908 4.350 0.003 0.000 0.265 577 E C -1.027 175.620 176.600 0.080 0.000 0.940 577 E CA -1.337 55.041 56.400 -0.038 0.000 0.819 577 E CB 2.403 32.085 29.700 -0.030 0.000 1.206 577 E HN 0.449 nan 8.360 nan 0.000 0.409 578 K N 0.592 121.008 120.400 0.027 0.000 2.546 578 K HA 0.376 4.698 4.320 0.003 0.000 0.264 578 K C -1.643 174.999 176.600 0.070 0.000 0.937 578 K CA -0.876 55.485 56.287 0.123 0.000 0.833 578 K CB 0.980 33.592 32.500 0.187 0.000 1.378 578 K HN 0.356 nan 8.250 nan 0.000 0.432 579 Y N 0.942 121.332 120.300 0.150 0.000 2.341 579 Y HA 0.415 4.967 4.550 0.003 0.000 0.340 579 Y C -0.463 175.511 175.900 0.124 0.000 0.997 579 Y CA -0.538 57.649 58.100 0.144 0.000 1.149 579 Y CB 1.938 40.449 38.460 0.084 0.000 1.171 579 Y HN 0.260 nan 8.280 nan 0.000 0.494 580 V N 3.367 123.466 119.914 0.307 0.000 2.525 580 V HA 0.202 4.324 4.120 0.003 0.000 0.299 580 V C -0.636 175.563 176.094 0.175 0.000 1.034 580 V CA -1.300 61.069 62.300 0.115 0.000 0.863 580 V CB 1.136 32.979 31.823 0.033 0.000 0.999 580 V HN 0.946 nan 8.190 nan 0.000 0.423 581 H N 3.138 122.316 119.070 0.180 0.000 2.692 581 H HA -0.196 4.362 4.556 0.003 0.000 0.316 581 H C 1.476 176.894 175.328 0.150 0.000 1.176 581 H CA 1.054 57.187 56.048 0.141 0.000 1.142 581 H CB -0.999 28.838 29.762 0.124 0.000 1.475 581 H HN 1.460 nan 8.280 nan 0.000 0.423 582 G N -1.515 107.430 108.800 0.242 0.000 2.196 582 G HA2 -0.344 3.618 3.960 0.003 0.000 0.268 582 G HA3 -0.344 3.618 3.960 0.003 0.000 0.268 582 G C 0.316 175.370 174.900 0.258 0.000 0.975 582 G CA 0.388 45.626 45.100 0.230 0.000 0.648 582 G HN 0.588 nan 8.290 nan 0.000 0.538 583 V N 0.507 120.560 119.914 0.232 0.000 2.481 583 V HA 0.582 4.704 4.120 0.003 0.000 0.286 583 V C 0.781 176.797 176.094 -0.129 0.000 1.042 583 V CA -0.839 61.474 62.300 0.023 0.000 0.928 583 V CB 1.703 33.495 31.823 -0.051 0.000 0.986 583 V HN 0.385 nan 8.190 nan 0.000 0.462 584 R N 2.929 123.186 120.500 -0.405 0.000 2.265 584 R HA 0.518 4.860 4.340 0.003 0.000 0.319 584 R C -1.634 174.331 176.300 -0.558 0.000 1.006 584 R CA -0.364 55.355 56.100 -0.634 0.000 0.880 584 R CB 0.792 30.652 30.300 -0.733 0.000 1.077 584 R HN 0.715 nan 8.270 nan 0.000 0.454 585 Y N 1.467 121.609 120.300 -0.263 0.000 2.509 585 Y HA 0.239 4.791 4.550 0.004 0.000 0.341 585 Y C -0.122 175.649 175.900 -0.215 0.000 1.038 585 Y CA -0.879 57.114 58.100 -0.179 0.000 1.089 585 Y CB 2.033 40.420 38.460 -0.121 0.000 1.241 585 Y HN 0.436 nan 8.280 nan 0.000 0.468 586 Q N 1.705 121.482 119.800 -0.038 0.000 2.325 586 Q HA 0.530 4.872 4.340 0.003 0.000 0.262 586 Q C -1.570 174.297 176.000 -0.221 0.000 0.968 586 Q CA -0.313 55.407 55.803 -0.138 0.000 0.877 586 Q CB 0.797 29.479 28.738 -0.093 0.000 1.253 586 Q HN 0.784 nan 8.270 nan 0.000 0.448 587 c N 3.494 121.754 118.600 -0.566 0.000 2.399 587 c HA 0.706 5.278 4.570 0.003 0.000 0.348 587 c C -1.035 172.559 174.090 -0.827 0.000 1.183 587 c CA -0.719 55.079 56.329 -0.886 0.000 2.023 587 c CB 0.584 41.943 42.510 -1.920 0.000 2.361 587 c HN 0.893 nan 8.230 nan 0.000 0.521 588 Y N 0.171 120.090 120.300 -0.634 0.000 2.441 588 Y HA 0.465 5.017 4.550 0.004 0.000 0.334 588 Y C -0.423 175.463 175.900 -0.023 0.000 1.061 588 Y CA -0.629 57.279 58.100 -0.320 0.000 1.032 588 Y CB 1.020 39.283 38.460 -0.329 0.000 1.266 588 Y HN 0.879 nan 8.280 nan 0.000 0.441 589 c N 7.362 125.780 118.600 -0.303 0.000 2.281 589 c HA 0.344 4.916 4.570 0.003 0.000 0.336 589 c C 0.451 174.411 174.090 -0.216 0.000 1.217 589 c CA -0.172 56.164 56.329 0.012 0.000 1.730 589 c CB -1.487 41.076 42.510 0.089 0.000 2.338 589 c HN 1.020 nan 8.230 nan 0.000 0.521 590 Y N 4.205 124.631 120.300 0.210 0.000 2.436 590 Y HA 0.255 4.807 4.550 0.003 0.000 0.288 590 Y C 2.199 178.193 175.900 0.157 0.000 1.112 590 Y CA 1.304 59.548 58.100 0.241 0.000 1.220 590 Y CB -0.288 38.336 38.460 0.275 0.000 1.073 590 Y HN 0.946 nan 8.280 nan 0.000 0.552 591 G N 0.512 109.494 108.800 0.303 0.000 5.306 591 G HA2 -0.426 3.536 3.960 0.003 0.000 0.318 591 G HA3 -0.426 3.536 3.960 0.003 0.000 0.318 591 G C 0.742 175.749 174.900 0.179 0.000 1.413 591 G CA 0.441 45.664 45.100 0.204 0.000 0.981 591 G HN 0.261 nan 8.290 nan 0.000 0.788 592 R N 0.405 121.005 120.500 0.166 0.000 3.627 592 R HA -0.173 4.169 4.340 0.003 0.000 0.281 592 R C 1.607 177.962 176.300 0.092 0.000 1.140 592 R CA 1.546 57.723 56.100 0.128 0.000 0.761 592 R CB -2.129 28.248 30.300 0.128 0.000 1.181 592 R HN 2.711 nan 8.270 nan 0.000 0.472 593 G N 0.361 109.213 108.800 0.087 0.000 2.184 593 G HA2 -0.327 3.635 3.960 0.003 0.000 0.264 593 G HA3 -0.327 3.635 3.960 0.003 0.000 0.264 593 G C 0.459 175.397 174.900 0.064 0.000 0.975 593 G CA 0.515 45.654 45.100 0.066 0.000 0.642 593 G HN 0.730 nan 8.290 nan 0.000 0.536 594 I N -4.406 116.212 120.570 0.080 0.000 3.820 594 I HA 0.553 4.725 4.170 0.003 0.000 0.323 594 I C 1.175 177.359 176.117 0.113 0.000 1.482 594 I CA 0.067 61.413 61.300 0.076 0.000 1.048 594 I CB 0.418 38.451 38.000 0.054 0.000 1.436 594 I HN 1.088 nan 8.210 nan 0.000 0.575 595 G N 2.287 111.173 108.800 0.143 0.000 2.390 595 G HA2 -0.340 3.622 3.960 0.003 0.000 0.299 595 G HA3 -0.340 3.622 3.960 0.003 0.000 0.299 595 G C 0.048 175.134 174.900 0.309 0.000 1.002 595 G CA 0.930 46.158 45.100 0.214 0.000 0.979 595 G HN 0.834 nan 8.290 nan 0.000 0.513 596 E N 0.437 120.775 120.200 0.230 0.000 2.290 596 E HA 0.428 4.780 4.350 0.003 0.000 0.277 596 E C 0.673 177.458 176.600 0.310 0.000 1.035 596 E CA -0.890 55.591 56.400 0.136 0.000 0.873 596 E CB 0.352 30.082 29.700 0.050 0.000 1.029 596 E HN 0.498 nan 8.360 nan 0.000 0.419 597 W N 4.298 125.575 121.300 -0.038 0.000 3.127 597 W HA 0.444 5.106 4.660 0.003 0.000 0.330 597 W C -1.444 174.951 176.519 -0.206 0.000 1.187 597 W CA -0.788 56.615 57.345 0.095 0.000 1.198 597 W CB 0.566 30.193 29.460 0.278 0.000 1.408 597 W HN 0.483 nan 8.180 nan 0.000 0.529 598 H N 1.177 120.509 119.070 0.437 0.000 2.821 598 H HA 0.578 5.136 4.556 0.004 0.000 0.373 598 H C -0.610 174.805 175.328 0.145 0.000 1.165 598 H CA -0.341 55.795 56.048 0.148 0.000 1.154 598 H CB 2.496 32.328 29.762 0.116 0.000 1.765 598 H HN 0.400 nan 8.280 nan 0.000 0.549 599 c N 1.061 119.760 118.600 0.166 0.000 2.667 599 c HA 0.537 5.109 4.570 0.003 0.000 0.323 599 c C -0.321 173.847 174.090 0.130 0.000 1.214 599 c CA -0.675 55.700 56.329 0.077 0.000 1.721 599 c CB 1.939 44.446 42.510 -0.005 0.000 2.275 599 c HN 0.716 nan 8.230 nan 0.000 0.491 600 Q N 0.768 120.661 119.800 0.155 0.000 2.359 600 Q HA 0.395 4.738 4.340 0.003 0.000 0.274 600 Q C -2.853 173.217 176.000 0.117 0.000 1.074 600 Q CA -1.623 54.267 55.803 0.144 0.000 0.810 600 Q CB 2.408 31.172 28.738 0.043 0.000 1.342 600 Q HN 0.407 nan 8.270 nan 0.000 0.427 601 P HA 0.020 nan 4.420 nan 0.000 0.271 601 P C -0.545 176.633 177.300 -0.203 0.000 1.216 601 P CA -0.072 62.834 63.100 -0.323 0.000 0.771 601 P CB 0.515 32.050 31.700 -0.274 0.000 0.864 602 L N 3.547 124.624 121.223 -0.242 0.000 2.540 602 L HA 0.000 4.342 4.340 0.003 0.000 0.276 602 L C 0.903 177.704 176.870 -0.115 0.000 1.212 602 L CA 0.981 55.730 54.840 -0.153 0.000 0.893 602 L CB -0.275 41.690 42.059 -0.156 0.000 1.138 602 L HN 0.425 nan 8.230 nan 0.000 0.491 603 Q N 1.544 121.297 119.800 -0.078 0.000 2.456 603 Q HA 0.447 4.789 4.340 0.003 0.000 0.284 603 Q C -0.748 175.227 176.000 -0.043 0.000 1.061 603 Q CA -0.643 55.125 55.803 -0.058 0.000 0.799 603 Q CB 2.921 31.627 28.738 -0.052 0.000 1.445 603 Q HN 0.612 nan 8.270 nan 0.000 0.411 604 T N 0.000 114.534 114.554 -0.034 0.000 3.816 604 T HA 0.000 4.352 4.350 0.003 0.000 0.228 604 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 604 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 604 T HN 0.000 nan 8.240 nan 0.000 0.658