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 3p1x_1_B DATA FIRST_RESID 525 DATA SEQUENCE GKNPVXELNE KRRGLKYELI SETGGSHDKR FVXEVEVDGQ KFQGAGSNKK DATA SEQUENCE VAKAYAALAA LEKLFP 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 525 G HA2 0.000 nan 3.960 nan 0.000 0.244 525 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 525 G C 0.000 174.880 174.900 -0.034 0.000 0.946 525 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 526 K N 0.321 120.699 120.400 -0.037 0.000 2.731 526 K HA 0.593 4.910 4.320 -0.005 0.000 0.284 526 K C 0.746 177.314 176.600 -0.053 0.000 1.027 526 K CA -0.585 55.675 56.287 -0.045 0.000 1.040 526 K CB 0.072 32.545 32.500 -0.045 0.000 1.334 526 K HN 0.718 nan 8.250 nan 0.000 0.498 527 N N 0.496 119.157 118.700 -0.066 0.000 2.482 527 N HA -0.116 4.621 4.740 -0.005 0.000 0.288 527 N C -2.039 173.430 175.510 -0.068 0.000 1.319 527 N CA 0.057 53.062 53.050 -0.075 0.000 0.671 527 N CB -0.297 38.148 38.487 -0.069 0.000 0.911 527 N HN 0.350 nan 8.380 nan 0.000 0.531 528 P HA -0.106 nan 4.420 nan 0.000 0.216 528 P C 0.936 178.221 177.300 -0.026 0.000 1.150 528 P CA 0.728 63.799 63.100 -0.049 0.000 0.843 528 P CB 0.298 31.965 31.700 -0.056 0.000 0.787 532 L N 2.999 124.177 121.223 -0.075 0.000 2.093 532 L HA 0.104 4.440 4.340 -0.005 0.000 0.208 532 L C 1.753 178.563 176.870 -0.100 0.000 1.085 532 L CA 2.095 56.876 54.840 -0.098 0.000 0.755 532 L CB -0.658 41.410 42.059 0.016 0.000 0.904 532 L HN 0.202 nan 8.230 nan 0.000 0.435 533 N N -0.559 118.117 118.700 -0.039 0.000 2.289 533 N HA -0.203 4.534 4.740 -0.005 0.000 0.184 533 N C 1.338 176.808 175.510 -0.067 0.000 1.016 533 N CA 1.034 54.069 53.050 -0.026 0.000 0.872 533 N CB 0.109 38.595 38.487 -0.002 0.000 0.973 533 N HN 0.472 nan 8.380 nan 0.000 0.433 534 E N 0.427 120.566 120.200 -0.101 0.000 2.347 534 E HA -0.060 4.286 4.350 -0.005 0.000 0.196 534 E C 1.465 177.969 176.600 -0.160 0.000 1.008 534 E CA 0.587 56.920 56.400 -0.111 0.000 0.852 534 E CB 0.193 29.827 29.700 -0.109 0.000 0.783 534 E HN 0.347 nan 8.360 nan 0.000 0.505 535 K N 0.037 120.287 120.400 -0.250 0.000 2.168 535 K HA 0.113 4.430 4.320 -0.005 0.000 0.201 535 K C 0.660 177.148 176.600 -0.188 0.000 1.049 535 K CA 0.406 56.478 56.287 -0.359 0.000 0.974 535 K CB 0.714 32.672 32.500 -0.903 0.000 0.792 535 K HN -0.090 nan 8.250 nan 0.000 0.463 536 R N 0.970 121.396 120.500 -0.124 0.000 2.500 536 R HA 0.333 4.670 4.340 -0.005 0.000 0.299 536 R C -0.174 176.117 176.300 -0.014 0.000 1.038 536 R CA -0.351 55.731 56.100 -0.031 0.000 0.903 536 R CB 1.302 31.616 30.300 0.023 0.000 1.177 536 R HN 0.036 nan 8.270 nan 0.000 0.455 537 R N 0.029 120.525 120.500 -0.007 0.000 2.531 537 R HA 0.533 4.870 4.340 -0.005 0.000 0.273 537 R C 1.120 177.430 176.300 0.018 0.000 1.070 537 R CA 0.231 56.333 56.100 0.004 0.000 1.112 537 R CB -0.228 30.072 30.300 -0.001 0.000 1.049 537 R HN 0.924 nan 8.270 nan 0.000 0.508 538 G N 0.326 109.143 108.800 0.029 0.000 2.198 538 G HA2 -0.195 3.761 3.960 -0.005 0.000 0.260 538 G HA3 -0.195 3.761 3.960 -0.005 0.000 0.260 538 G C 0.208 175.130 174.900 0.036 0.000 1.025 538 G CA 0.467 45.587 45.100 0.034 0.000 0.769 538 G HN 0.694 nan 8.290 nan 0.000 0.507 539 L N -0.613 120.636 121.223 0.043 0.000 2.439 539 L HA 0.345 4.682 4.340 -0.005 0.000 0.269 539 L C 0.931 177.800 176.870 -0.001 0.000 1.179 539 L CA 0.141 54.973 54.840 -0.013 0.000 0.828 539 L CB 0.589 42.607 42.059 -0.069 0.000 1.106 539 L HN 0.105 nan 8.230 nan 0.000 0.467 540 K N 2.729 123.080 120.400 -0.082 0.000 2.235 540 K HA 0.406 4.723 4.320 -0.005 0.000 0.266 540 K C -1.498 175.022 176.600 -0.133 0.000 0.980 540 K CA -0.521 55.755 56.287 -0.018 0.000 0.849 540 K CB 1.397 33.896 32.500 -0.001 0.000 1.098 540 K HN 0.273 nan 8.250 nan 0.000 0.445 541 Y N 1.793 122.112 120.300 0.032 0.000 2.342 541 Y HA 0.150 4.697 4.550 -0.005 0.000 0.338 541 Y C 0.229 176.149 175.900 0.032 0.000 0.965 541 Y CA -0.674 57.448 58.100 0.038 0.000 1.159 541 Y CB 1.257 39.733 38.460 0.028 0.000 1.157 541 Y HN 0.364 nan 8.280 nan 0.000 0.486 542 E N 3.492 123.772 120.200 0.132 0.000 2.175 542 E HA 0.178 4.525 4.350 -0.005 0.000 0.278 542 E C -1.044 175.621 176.600 0.109 0.000 0.969 542 E CA -1.051 55.408 56.400 0.097 0.000 0.796 542 E CB 2.450 32.183 29.700 0.056 0.000 1.104 542 E HN 0.483 nan 8.360 nan 0.000 0.395 543 L N 4.772 126.054 121.223 0.098 0.000 2.385 543 L HA 0.064 4.401 4.340 -0.005 0.000 0.281 543 L C 0.581 177.509 176.870 0.098 0.000 1.106 543 L CA 0.335 55.241 54.840 0.110 0.000 0.856 543 L CB 0.058 42.181 42.059 0.108 0.000 1.186 543 L HN 0.494 nan 8.230 nan 0.000 0.453 544 I N 2.396 123.026 120.570 0.100 0.000 3.462 544 I HA 0.186 4.352 4.170 -0.005 0.000 0.290 544 I C 0.733 176.891 176.117 0.069 0.000 1.236 544 I CA 0.550 61.894 61.300 0.073 0.000 1.418 544 I CB -0.642 37.395 38.000 0.063 0.000 1.102 544 I HN 0.688 nan 8.210 nan 0.000 0.441 545 S N 0.489 116.245 115.700 0.093 0.000 2.535 545 S HA 0.439 4.906 4.470 -0.005 0.000 0.272 545 S C -1.242 173.408 174.600 0.084 0.000 1.149 545 S CA -0.563 57.677 58.200 0.066 0.000 0.888 545 S CB 1.789 65.012 63.200 0.039 0.000 1.110 545 S HN 0.286 nan 8.310 nan 0.000 0.463 546 E N 2.348 122.559 120.200 0.017 0.000 2.378 546 E HA 0.522 4.869 4.350 -0.005 0.000 0.282 546 E C -0.904 175.613 176.600 -0.139 0.000 0.910 546 E CA -0.475 55.872 56.400 -0.089 0.000 0.816 546 E CB 1.169 30.903 29.700 0.056 0.000 1.359 546 E HN 0.764 nan 8.360 nan 0.000 0.397 547 T N 0.541 114.967 114.554 -0.214 0.000 2.804 547 T HA 0.918 5.265 4.350 -0.005 0.000 0.290 547 T C 0.514 175.104 174.700 -0.183 0.000 1.099 547 T CA -0.243 61.767 62.100 -0.150 0.000 1.011 547 T CB 1.440 70.251 68.868 -0.094 0.000 1.291 547 T HN 1.002 nan 8.240 nan 0.000 0.523 548 G N -1.022 107.707 108.800 -0.118 0.000 2.746 548 G HA2 0.400 4.357 3.960 -0.005 0.000 0.685 548 G HA3 0.400 4.357 3.960 -0.005 0.000 0.685 548 G C 0.074 174.920 174.900 -0.089 0.000 1.350 548 G CA -0.169 44.869 45.100 -0.103 0.000 0.837 548 G HN 1.496 nan 8.290 nan 0.000 0.564 549 G N -1.065 107.698 108.800 -0.062 0.000 2.588 549 G HA2 0.573 4.530 3.960 -0.005 0.000 0.281 549 G HA3 0.573 4.530 3.960 -0.005 0.000 0.281 549 G C 1.461 176.337 174.900 -0.040 0.000 1.236 549 G CA 1.028 46.102 45.100 -0.043 0.000 0.969 549 G HN 1.925 nan 8.290 nan 0.000 0.504 550 S N -1.078 114.611 115.700 -0.019 0.000 2.392 550 S HA -0.205 4.262 4.470 -0.005 0.000 0.232 550 S C 1.711 176.313 174.600 0.003 0.000 1.041 550 S CA 2.395 60.594 58.200 -0.003 0.000 1.026 550 S CB -0.532 62.671 63.200 0.006 0.000 0.845 550 S HN 1.185 nan 8.310 nan 0.000 0.465 551 H N -1.560 117.508 119.070 -0.004 0.000 2.481 551 H HA 0.582 5.135 4.556 -0.005 0.000 0.273 551 H C 0.060 175.384 175.328 -0.006 0.000 1.145 551 H CA 0.202 56.251 56.048 0.003 0.000 0.964 551 H CB -0.206 nan 29.762 nan 0.000 1.722 551 H HN 0.448 nan 8.280 nan 0.000 0.573 552 D N 0.166 120.552 120.400 -0.024 0.000 3.719 552 D HA 0.109 4.746 4.640 -0.005 0.000 0.292 552 D C -0.469 175.784 176.300 -0.078 0.000 1.511 552 D CA -0.296 53.683 54.000 -0.036 0.000 0.760 552 D CB -0.098 40.682 40.800 -0.033 0.000 1.333 552 D HN 0.247 nan 8.370 nan 0.000 0.684 553 K N 0.366 120.706 120.400 -0.100 0.000 2.355 553 K HA 0.636 4.953 4.320 -0.005 0.000 0.270 553 K C 0.512 176.953 176.600 -0.265 0.000 1.003 553 K CA -0.068 56.067 56.287 -0.254 0.000 0.957 553 K CB 0.725 33.049 32.500 -0.293 0.000 0.939 553 K HN 0.271 nan 8.250 nan 0.000 0.482 554 R N 2.777 123.027 120.500 -0.416 0.000 2.500 554 R HA 0.504 4.841 4.340 -0.005 0.000 0.299 554 R C -1.207 174.881 176.300 -0.353 0.000 1.038 554 R CA -0.682 55.270 56.100 -0.247 0.000 0.903 554 R CB 0.198 30.417 30.300 -0.136 0.000 1.177 554 R HN 0.471 nan 8.270 nan 0.000 0.455 555 F N 1.017 120.982 119.950 0.025 0.000 2.480 555 F HA 0.819 5.342 4.527 -0.006 0.000 0.329 555 F C 0.443 176.267 175.800 0.040 0.000 1.091 555 F CA -0.960 57.059 58.000 0.033 0.000 0.972 555 F CB 2.576 41.600 39.000 0.039 0.000 1.150 555 F HN 0.340 nan 8.300 nan 0.000 0.467 559 V N 3.274 123.190 119.914 0.002 0.000 2.709 559 V HA 0.511 4.627 4.120 -0.005 0.000 0.308 559 V C -1.200 174.891 176.094 -0.006 0.000 1.062 559 V CA -0.434 61.757 62.300 -0.182 0.000 0.901 559 V CB 1.842 33.330 31.823 -0.558 0.000 1.003 559 V HN 0.749 nan 8.190 nan 0.000 0.425 560 E N 4.571 124.747 120.200 -0.040 0.000 2.156 560 E HA 0.662 5.009 4.350 -0.005 0.000 0.279 560 E C -1.732 174.915 176.600 0.078 0.000 0.965 560 E CA -0.460 55.957 56.400 0.028 0.000 0.789 560 E CB 1.811 31.503 29.700 -0.012 0.000 1.098 560 E HN 0.574 nan 8.360 nan 0.000 0.397 561 V N 4.226 124.264 119.914 0.208 0.000 2.638 561 V HA 0.155 4.272 4.120 -0.005 0.000 0.306 561 V C -0.686 175.528 176.094 0.200 0.000 1.052 561 V CA -0.932 61.490 62.300 0.205 0.000 0.885 561 V CB 1.840 33.803 31.823 0.234 0.000 0.999 561 V HN 0.867 nan 8.190 nan 0.000 0.424 562 D N 3.637 124.113 120.400 0.127 0.000 2.697 562 D HA -0.179 4.458 4.640 -0.005 0.000 0.235 562 D C 1.347 177.685 176.300 0.063 0.000 1.167 562 D CA 1.765 55.818 54.000 0.088 0.000 0.656 562 D CB -1.066 39.779 40.800 0.075 0.000 1.025 562 D HN 1.553 nan 8.370 nan 0.000 0.419 563 G N -0.262 108.565 108.800 0.044 0.000 2.203 563 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.263 563 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.263 563 G C 0.139 175.026 174.900 -0.022 0.000 1.012 563 G CA 0.884 45.990 45.100 0.009 0.000 0.749 563 G HN 0.552 nan 8.290 nan 0.000 0.512 564 Q N -0.759 119.032 119.800 -0.016 0.000 2.375 564 Q HA 0.561 4.898 4.340 -0.005 0.000 0.271 564 Q C -0.434 175.354 176.000 -0.355 0.000 1.074 564 Q CA -1.037 54.658 55.803 -0.181 0.000 0.808 564 Q CB 1.804 30.451 28.738 -0.151 0.000 1.327 564 Q HN 0.064 nan 8.270 nan 0.000 0.441 565 K N 1.846 121.933 120.400 -0.522 0.000 2.156 565 K HA 0.527 4.844 4.320 -0.005 0.000 0.271 565 K C -1.011 175.104 176.600 -0.808 0.000 0.995 565 K CA -0.151 55.867 56.287 -0.447 0.000 0.890 565 K CB 0.770 33.132 32.500 -0.231 0.000 1.073 565 K HN 0.436 nan 8.250 nan 0.000 0.454 566 F N 0.882 120.832 119.950 0.000 0.000 2.547 566 F HA 0.332 4.858 4.527 -0.003 0.000 0.316 566 F C 0.352 176.180 175.800 0.047 0.000 1.121 566 F CA -0.795 57.221 58.000 0.026 0.000 0.911 566 F CB 2.050 41.072 39.000 0.037 0.000 1.179 566 F HN 0.232 nan 8.300 nan 0.000 0.443 567 Q N 1.102 121.026 119.800 0.208 0.000 2.351 567 Q HA 0.839 5.176 4.340 -0.005 0.000 0.273 567 Q C -0.526 175.588 176.000 0.190 0.000 1.077 567 Q CA -1.330 54.573 55.803 0.168 0.000 0.843 567 Q CB 3.127 31.923 28.738 0.096 0.000 1.367 567 Q HN 0.896 nan 8.270 nan 0.000 0.449 568 G N -0.345 108.570 108.800 0.191 0.000 2.667 568 G HA2 0.725 4.682 3.960 -0.005 0.000 0.298 568 G HA3 0.725 4.682 3.960 -0.005 0.000 0.298 568 G C -1.747 173.251 174.900 0.164 0.000 1.377 568 G CA -0.449 44.779 45.100 0.214 0.000 0.964 568 G HN 0.601 nan 8.290 nan 0.000 0.493 569 A N -0.146 122.729 122.820 0.091 0.000 2.469 569 A HA 1.066 5.383 4.320 -0.005 0.000 0.299 569 A C 0.145 177.794 177.584 0.108 0.000 1.098 569 A CA -0.160 51.930 52.037 0.089 0.000 0.737 569 A CB 2.098 21.109 19.000 0.020 0.000 1.312 569 A HN 2.254 nan 8.150 nan 0.000 0.414 570 G N -1.198 107.700 108.800 0.164 0.000 2.441 570 G HA2 0.506 4.463 3.960 -0.005 0.000 0.294 570 G HA3 0.506 4.463 3.960 -0.005 0.000 0.294 570 G C 0.342 175.381 174.900 0.231 0.000 1.393 570 G CA 0.450 45.662 45.100 0.185 0.000 0.796 570 G HN 1.584 nan 8.290 nan 0.000 0.494 571 S N -0.695 115.124 115.700 0.199 0.000 2.603 571 S HA 0.138 4.605 4.470 -0.005 0.000 0.220 571 S C 0.675 175.509 174.600 0.389 0.000 0.967 571 S CA 0.731 59.054 58.200 0.206 0.000 0.920 571 S CB -0.570 62.700 63.200 0.117 0.000 0.773 571 S HN 0.994 nan 8.310 nan 0.000 0.529 572 N N -0.010 118.910 118.700 0.367 0.000 2.416 572 N HA 0.292 5.029 4.740 -0.005 0.000 0.276 572 N C -0.362 175.087 175.510 -0.103 0.000 1.261 572 N CA -0.885 52.270 53.050 0.175 0.000 0.790 572 N CB 1.405 39.929 38.487 0.062 0.000 1.554 572 N HN -0.152 nan 8.380 nan 0.000 0.481 573 K N 0.607 120.664 120.400 -0.572 0.000 2.097 573 K HA -0.155 4.162 4.320 -0.005 0.000 0.206 573 K C 1.769 178.246 176.600 -0.205 0.000 1.049 573 K CA 1.368 57.362 56.287 -0.489 0.000 0.933 573 K CB 0.043 32.197 32.500 -0.577 0.000 0.717 573 K HN 0.534 nan 8.250 nan 0.000 0.442 574 K N 1.053 121.355 120.400 -0.163 0.000 2.002 574 K HA -0.136 4.181 4.320 -0.005 0.000 0.209 574 K C 2.053 178.606 176.600 -0.079 0.000 1.048 574 K CA 1.240 57.454 56.287 -0.122 0.000 0.930 574 K CB -0.158 32.282 32.500 -0.100 0.000 0.714 574 K HN -0.023 nan 8.250 nan 0.000 0.438 575 V N 0.872 120.774 119.914 -0.020 0.000 2.515 575 V HA -0.139 3.977 4.120 -0.005 0.000 0.250 575 V C 2.116 178.297 176.094 0.144 0.000 1.058 575 V CA 1.826 64.145 62.300 0.032 0.000 1.064 575 V CB -0.231 31.655 31.823 0.105 0.000 0.675 575 V HN 0.492 nan 8.190 nan 0.000 0.461 576 A N -0.208 122.700 122.820 0.146 0.000 1.877 576 A HA -0.235 4.081 4.320 -0.005 0.000 0.216 576 A C 2.231 179.916 177.584 0.169 0.000 1.186 576 A CA 2.064 54.222 52.037 0.203 0.000 0.620 576 A CB -0.494 18.610 19.000 0.173 0.000 0.822 576 A HN 0.580 nan 8.150 nan 0.000 0.443 577 K N -0.298 120.131 120.400 0.048 0.000 2.057 577 K HA -0.065 4.252 4.320 -0.005 0.000 0.207 577 K C 2.323 178.918 176.600 -0.008 0.000 1.049 577 K CA 1.125 57.399 56.287 -0.022 0.000 0.931 577 K CB -0.358 31.970 32.500 -0.286 0.000 0.714 577 K HN 0.437 nan 8.250 nan 0.000 0.440 578 A N 0.690 123.472 122.820 -0.063 0.000 1.908 578 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 578 A C 1.911 179.459 177.584 -0.061 0.000 1.181 578 A CA 1.419 53.390 52.037 -0.110 0.000 0.627 578 A CB -0.767 18.110 19.000 -0.206 0.000 0.818 578 A HN 0.279 nan 8.150 nan 0.000 0.445 579 Y N -0.200 120.130 120.300 0.051 0.000 2.293 579 Y HA -0.023 4.525 4.550 -0.004 0.000 0.291 579 Y C 2.861 178.826 175.900 0.108 0.000 1.137 579 Y CA 0.572 58.714 58.100 0.070 0.000 1.202 579 Y CB -0.529 37.972 38.460 0.069 0.000 0.990 579 Y HN 0.341 nan 8.280 nan 0.000 0.537 580 A N -0.162 122.839 122.820 0.302 0.000 1.877 580 A HA -0.120 4.197 4.320 -0.005 0.000 0.216 580 A C 2.452 180.195 177.584 0.265 0.000 1.186 580 A CA 1.845 54.065 52.037 0.305 0.000 0.620 580 A CB -1.211 18.007 19.000 0.363 0.000 0.822 580 A HN 0.375 nan 8.150 nan 0.000 0.443 581 A N -0.652 122.331 122.820 0.271 0.000 1.930 581 A HA 0.004 4.321 4.320 -0.005 0.000 0.217 581 A C 2.120 179.744 177.584 0.067 0.000 1.175 581 A CA 1.641 53.790 52.037 0.188 0.000 0.627 581 A CB -0.604 18.514 19.000 0.196 0.000 0.815 581 A HN 0.661 nan 8.150 nan 0.000 0.443 582 L N -0.161 121.101 121.223 0.066 0.000 2.046 582 L HA -0.092 4.244 4.340 -0.005 0.000 0.208 582 L C 2.644 179.540 176.870 0.043 0.000 1.077 582 L CA 2.144 57.009 54.840 0.042 0.000 0.747 582 L CB -0.688 41.395 42.059 0.041 0.000 0.896 582 L HN 0.344 nan 8.230 nan 0.000 0.432 583 A N -0.572 122.300 122.820 0.087 0.000 1.902 583 A HA -0.098 4.218 4.320 -0.005 0.000 0.217 583 A C 2.453 179.922 177.584 -0.192 0.000 1.181 583 A CA 1.795 53.879 52.037 0.079 0.000 0.623 583 A CB -1.156 17.984 19.000 0.235 0.000 0.818 583 A HN 0.566 nan 8.150 nan 0.000 0.443 584 A N -0.297 122.236 122.820 -0.477 0.000 1.902 584 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 584 A C 2.181 179.481 177.584 -0.474 0.000 1.181 584 A CA 1.476 52.813 52.037 -1.167 0.000 0.623 584 A CB -0.605 17.910 19.000 -0.808 0.000 0.818 584 A HN 0.466 nan 8.150 nan 0.000 0.443 585 L N -0.547 120.603 121.223 -0.122 0.000 2.017 585 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 585 L C 2.681 179.564 176.870 0.022 0.000 1.073 585 L CA 1.368 56.259 54.840 0.086 0.000 0.745 585 L CB -0.567 41.533 42.059 0.068 0.000 0.894 585 L HN 0.367 nan 8.230 nan 0.000 0.432 586 E N 0.169 120.354 120.200 -0.024 0.000 2.110 586 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 586 E C 2.079 178.659 176.600 -0.034 0.000 0.988 586 E CA 1.214 57.611 56.400 -0.006 0.000 0.804 586 E CB -0.033 29.679 29.700 0.020 0.000 0.745 586 E HN 0.261 nan 8.360 nan 0.000 0.458 587 K N 0.785 121.133 120.400 -0.086 0.000 2.044 587 K HA 0.021 4.338 4.320 -0.005 0.000 0.204 587 K C 2.032 178.540 176.600 -0.154 0.000 1.049 587 K CA 0.792 57.044 56.287 -0.059 0.000 0.945 587 K CB -0.036 32.508 32.500 0.073 0.000 0.724 587 K HN 0.047 nan 8.250 nan 0.000 0.440 588 L N -0.845 120.170 121.223 -0.346 0.000 2.556 588 L HA 0.273 4.609 4.340 -0.005 0.000 0.226 588 L C -0.194 176.140 176.870 -0.894 0.000 1.089 588 L CA -0.137 54.314 54.840 -0.648 0.000 0.864 588 L CB 0.344 41.840 42.059 -0.938 0.000 1.067 588 L HN -0.037 nan 8.230 nan 0.000 0.477 589 F N 0.316 120.227 119.950 -0.067 0.000 2.660 589 F HA 0.520 5.045 4.527 -0.003 0.000 0.352 589 F C -0.812 174.967 175.800 -0.034 0.000 1.257 589 F CA -1.765 56.207 58.000 -0.046 0.000 1.200 589 F CB -0.933 38.033 39.000 -0.055 0.000 1.473 589 F HN -0.198 nan 8.300 nan 0.000 0.561 590 P HA 0.000 nan 4.420 nan 0.000 0.216 590 P CA 0.000 63.135 63.100 0.058 0.000 0.800 590 P CB 0.000 31.738 31.700 0.064 0.000 0.726