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 2c7a_1_A DATA FIRST_RESID 563 DATA SEQUENCE PQKICLICGD EASGCHYGVL TCGSCKVFFK RAMEGQHNYL CAGRNDCIVD DATA SEQUENCE KIRRKNCPAC RLRKCCQAGM VLGGRKFK 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 563 P HA 0.000 nan 4.420 nan 0.000 0.000 563 P C 0.000 177.298 177.300 -0.004 0.000 0.000 563 P CA 0.000 63.097 63.100 -0.004 0.000 0.000 563 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 564 Q N 2.000 121.798 119.800 -0.003 0.000 2.297 564 Q HA 0.204 4.544 4.340 0.000 0.000 0.267 564 Q C -0.277 175.722 176.000 -0.002 0.000 1.006 564 Q CA 0.367 56.169 55.803 -0.001 0.000 0.896 564 Q CB 0.831 29.569 28.738 -0.000 0.000 1.186 564 Q HN 0.150 nan 8.270 nan 0.000 0.392 565 K N 4.190 124.589 120.400 -0.002 0.000 2.234 565 K HA 0.304 4.624 4.320 0.000 0.000 0.282 565 K C -0.474 176.127 176.600 0.001 0.000 1.039 565 K CA -0.344 55.941 56.287 -0.004 0.000 0.928 565 K CB 0.769 33.264 32.500 -0.008 0.000 1.039 565 K HN 0.474 nan 8.250 nan 0.000 0.470 566 I N 2.192 122.762 120.570 -0.000 0.000 2.321 566 I HA 0.044 4.215 4.170 0.000 0.000 0.291 566 I C 0.498 176.618 176.117 0.006 0.000 0.998 566 I CA -0.673 60.628 61.300 0.003 0.000 1.227 566 I CB 1.269 39.268 38.000 -0.001 0.000 1.368 566 I HN 0.632 nan 8.210 nan 0.000 0.466 567 C N 7.011 126.320 119.300 0.014 0.000 2.523 567 C HA 0.025 4.485 4.460 0.000 0.000 0.406 567 C C 1.850 176.846 174.990 0.010 0.000 1.449 567 C CA -0.038 58.992 59.018 0.021 0.000 1.588 567 C CB -0.787 26.969 27.740 0.027 0.000 2.514 567 C HN 0.836 nan 8.230 nan 0.000 0.606 568 L N 6.025 127.253 121.223 0.009 0.000 2.478 568 L HA -0.026 4.314 4.340 0.000 0.000 0.223 568 L C 1.725 178.596 176.870 0.001 0.000 1.140 568 L CA 0.449 55.290 54.840 0.001 0.000 0.842 568 L CB -0.317 41.739 42.059 -0.004 0.000 0.953 568 L HN 0.731 nan 8.230 nan 0.000 0.452 569 I N -0.700 119.874 120.570 0.006 0.000 2.556 569 I HA -0.115 4.055 4.170 0.000 0.000 0.251 569 I C 2.183 178.290 176.117 -0.017 0.000 1.105 569 I CA 0.977 62.278 61.300 0.001 0.000 1.436 569 I CB -0.917 37.093 38.000 0.018 0.000 1.139 569 I HN 0.411 nan 8.210 nan 0.000 0.438 570 C N -0.755 118.535 119.300 -0.017 0.000 3.559 570 C HA 0.669 5.129 4.460 0.000 0.000 0.314 570 C C 1.713 176.691 174.990 -0.021 0.000 1.419 570 C CA 0.103 59.102 59.018 -0.031 0.000 1.775 570 C CB 0.128 27.840 27.740 -0.046 0.000 2.430 570 C HN 0.672 nan 8.230 nan 0.000 0.686 571 G N 1.459 110.253 108.800 -0.010 0.000 2.184 571 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 571 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 571 G C -0.161 174.736 174.900 -0.005 0.000 0.975 571 G CA 0.700 45.795 45.100 -0.008 0.000 0.642 571 G HN 0.708 nan 8.290 nan 0.000 0.536 572 D N 0.495 120.893 120.400 -0.004 0.000 2.372 572 D HA 0.285 4.925 4.640 0.000 0.000 0.243 572 D C 0.779 177.083 176.300 0.008 0.000 1.297 572 D CA -0.032 53.968 54.000 0.001 0.000 0.958 572 D CB 0.341 41.142 40.800 0.002 0.000 1.114 572 D HN 0.401 nan 8.370 nan 0.000 0.496 573 E N -0.379 119.827 120.200 0.010 0.000 2.366 573 E HA 0.326 4.676 4.350 0.000 0.000 0.266 573 E C -1.096 175.520 176.600 0.027 0.000 1.015 573 E CA -0.637 55.772 56.400 0.014 0.000 0.906 573 E CB 0.541 30.248 29.700 0.013 0.000 0.979 573 E HN 0.385 nan 8.360 nan 0.000 0.443 574 A N 3.440 126.277 122.820 0.028 0.000 2.327 574 A HA 0.227 4.547 4.320 0.000 0.000 0.283 574 A C 0.869 178.486 177.584 0.055 0.000 1.127 574 A CA 0.068 52.133 52.037 0.047 0.000 0.810 574 A CB 0.966 19.984 19.000 0.030 0.000 1.066 574 A HN 0.792 nan 8.150 nan 0.000 0.492 575 S N 1.479 117.245 115.700 0.111 0.000 2.475 575 S HA 0.507 4.977 4.470 0.000 0.000 0.224 575 S C 0.888 175.533 174.600 0.074 0.000 1.042 575 S CA 0.588 58.862 58.200 0.123 0.000 0.935 575 S CB -0.062 63.248 63.200 0.183 0.000 0.801 575 S HN 1.886 nan 8.310 nan 0.000 0.509 576 G N -0.310 108.477 108.800 -0.023 0.000 2.490 576 G HA2 0.398 4.358 3.960 0.000 0.000 0.308 576 G HA3 0.398 4.358 3.960 0.000 0.000 0.308 576 G C -1.682 172.889 174.900 -0.548 0.000 1.286 576 G CA -0.201 44.697 45.100 -0.336 0.000 0.825 576 G HN 0.423 nan 8.290 nan 0.000 0.479 577 C N 1.768 120.743 119.300 -0.542 0.000 2.225 577 C HA 0.744 5.204 4.460 0.000 0.000 0.328 577 C C -0.532 174.147 174.990 -0.518 0.000 1.187 577 C CA -0.709 58.072 59.018 -0.395 0.000 1.665 577 C CB -1.940 25.673 27.740 -0.211 0.000 2.253 577 C HN 0.594 nan 8.230 nan 0.000 0.497 578 H N 4.568 123.579 119.070 -0.097 0.000 2.495 578 H HA 0.236 4.792 4.556 0.000 0.000 0.348 578 H C 0.075 175.323 175.328 -0.135 0.000 1.113 578 H CA -0.284 55.647 56.048 -0.195 0.000 1.195 578 H CB 0.612 30.288 29.762 -0.144 0.000 1.521 578 H HN 0.847 nan 8.280 nan 0.000 0.509 579 Y N 1.302 121.649 120.300 0.079 0.000 3.515 579 Y HA -0.322 4.228 4.550 0.000 0.000 0.214 579 Y C 1.616 177.473 175.900 -0.071 0.000 1.166 579 Y CA 1.174 59.274 58.100 -0.000 0.000 1.435 579 Y CB -1.595 36.846 38.460 -0.031 0.000 1.414 579 Y HN 1.130 nan 8.280 nan 0.000 0.608 580 G N -1.962 106.845 108.800 0.011 0.000 2.213 580 G HA2 -0.116 3.844 3.960 0.000 0.000 0.226 580 G HA3 -0.116 3.844 3.960 0.000 0.000 0.226 580 G C -0.108 174.770 174.900 -0.038 0.000 0.992 580 G CA 0.068 45.158 45.100 -0.017 0.000 0.632 580 G HN 1.319 nan 8.290 nan 0.000 0.511 581 V N -0.203 119.688 119.914 -0.039 0.000 3.102 581 V HA 0.796 4.916 4.120 0.000 0.000 0.312 581 V C 0.400 176.470 176.094 -0.040 0.000 1.135 581 V CA -1.262 61.014 62.300 -0.041 0.000 1.022 581 V CB 2.004 33.803 31.823 -0.040 0.000 1.056 581 V HN 0.464 nan 8.190 nan 0.000 0.436 582 L N 4.427 125.627 121.223 -0.038 0.000 2.565 582 L HA 0.372 4.712 4.340 0.000 0.000 0.275 582 L C 0.392 177.273 176.870 0.019 0.000 1.137 582 L CA 0.981 55.802 54.840 -0.032 0.000 0.915 582 L CB 0.217 42.259 42.059 -0.028 0.000 1.232 582 L HN 1.149 nan 8.230 nan 0.000 0.473 583 T N 1.013 115.617 114.554 0.083 0.000 2.901 583 T HA 0.403 4.754 4.350 0.000 0.000 0.293 583 T C 0.152 174.969 174.700 0.194 0.000 1.084 583 T CA -0.927 61.261 62.100 0.146 0.000 1.008 583 T CB 1.695 70.667 68.868 0.172 0.000 1.170 583 T HN 0.658 nan 8.240 nan 0.000 0.509 584 C N 0.624 119.997 119.300 0.122 0.000 2.563 584 C HA 0.800 5.260 4.460 0.000 0.000 0.358 584 C C 2.348 177.375 174.990 0.061 0.000 1.336 584 C CA 0.172 59.246 59.018 0.094 0.000 2.454 584 C CB -0.612 27.158 27.740 0.050 0.000 2.448 584 C HN 1.141 nan 8.230 nan 0.000 0.670 585 G N 0.669 109.477 108.800 0.014 0.000 2.443 585 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 585 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 585 G C 1.603 176.499 174.900 -0.006 0.000 1.131 585 G CA 1.148 46.208 45.100 -0.066 0.000 0.775 585 G HN 1.121 nan 8.290 nan 0.000 0.547 586 S N -0.156 115.564 115.700 0.033 0.000 2.371 586 S HA -0.133 4.337 4.470 0.000 0.000 0.224 586 S C 2.317 176.995 174.600 0.130 0.000 1.029 586 S CA 1.281 59.519 58.200 0.064 0.000 0.978 586 S CB -0.835 62.387 63.200 0.036 0.000 0.833 586 S HN 0.302 nan 8.310 nan 0.000 0.466 587 C N 2.169 121.540 119.300 0.119 0.000 2.446 587 C HA 0.079 4.540 4.460 0.000 0.000 0.277 587 C C 2.799 177.970 174.990 0.301 0.000 1.275 587 C CA 0.904 60.045 59.018 0.206 0.000 1.727 587 C CB -1.118 26.700 27.740 0.130 0.000 2.010 587 C HN 0.724 nan 8.230 nan 0.000 0.486 588 K N 1.365 121.879 120.400 0.191 0.000 2.015 588 K HA -0.221 4.099 4.320 0.000 0.000 0.216 588 K C 1.842 178.634 176.600 0.321 0.000 1.052 588 K CA 2.744 59.164 56.287 0.221 0.000 0.937 588 K CB -0.284 32.119 32.500 -0.162 0.000 0.719 588 K HN 0.454 nan 8.250 nan 0.000 0.446 589 V N 0.046 120.077 119.914 0.194 0.000 2.453 589 V HA -0.172 3.948 4.120 0.000 0.000 0.247 589 V C 2.277 178.459 176.094 0.147 0.000 1.048 589 V CA 1.698 64.095 62.300 0.160 0.000 1.049 589 V CB -1.147 30.738 31.823 0.103 0.000 0.672 589 V HN 0.343 nan 8.190 nan 0.000 0.457 590 F N 1.664 121.674 119.950 0.100 0.000 2.091 590 F HA -0.230 4.297 4.527 0.000 0.000 0.299 590 F C 2.133 177.995 175.800 0.103 0.000 1.103 590 F CA 1.981 60.032 58.000 0.085 0.000 1.228 590 F CB -0.590 38.454 39.000 0.074 0.000 0.984 590 F HN 0.170 nan 8.300 nan 0.000 0.477 591 F N 1.440 121.364 119.950 -0.042 0.000 2.095 591 F HA -0.176 4.351 4.527 0.000 0.000 0.298 591 F C 2.447 178.062 175.800 -0.307 0.000 1.104 591 F CA 2.397 60.296 58.000 -0.168 0.000 1.232 591 F CB -0.772 38.238 39.000 0.017 0.000 0.987 591 F HN 0.035 nan 8.300 nan 0.000 0.475 592 K N 0.306 120.484 120.400 -0.371 0.000 2.025 592 K HA -0.146 4.174 4.320 0.000 0.000 0.207 592 K C 2.269 178.646 176.600 -0.371 0.000 1.049 592 K CA 1.601 57.614 56.287 -0.455 0.000 0.933 592 K CB -0.233 32.176 32.500 -0.152 0.000 0.714 592 K HN 0.205 nan 8.250 nan 0.000 0.438 593 R N 0.027 120.371 120.500 -0.259 0.000 2.091 593 R HA -0.125 4.215 4.340 0.000 0.000 0.238 593 R C 2.428 178.554 176.300 -0.291 0.000 1.136 593 R CA 1.427 57.399 56.100 -0.213 0.000 0.959 593 R CB -0.524 29.706 30.300 -0.115 0.000 0.856 593 R HN 0.298 nan 8.270 nan 0.000 0.437 594 A N 0.954 123.486 122.820 -0.480 0.000 1.873 594 A HA -0.126 4.195 4.320 0.000 0.000 0.215 594 A C 2.123 179.484 177.584 -0.372 0.000 1.186 594 A CA 1.224 53.016 52.037 -0.407 0.000 0.616 594 A CB -0.262 18.350 19.000 -0.646 0.000 0.823 594 A HN 0.106 nan 8.150 nan 0.000 0.442 595 M N -0.849 118.438 119.600 -0.521 0.000 2.296 595 M HA -0.048 4.433 4.480 0.000 0.000 0.265 595 M C 1.638 177.741 176.300 -0.327 0.000 1.064 595 M CA 1.327 56.346 55.300 -0.469 0.000 1.109 595 M CB -1.062 31.105 32.600 -0.722 0.000 1.396 595 M HN 0.523 nan 8.290 nan 0.000 0.430 596 E N -0.629 119.391 120.200 -0.300 0.000 2.452 596 E HA 0.158 4.508 4.350 0.000 0.000 0.197 596 E C 1.115 177.610 176.600 -0.174 0.000 1.022 596 E CA -0.158 56.117 56.400 -0.210 0.000 0.890 596 E CB 0.355 29.947 29.700 -0.180 0.000 0.918 596 E HN 0.418 nan 8.360 nan 0.000 0.496 597 G N 0.123 108.813 108.800 -0.185 0.000 2.653 597 G HA2 -0.050 3.910 3.960 0.000 0.000 0.265 597 G HA3 -0.050 3.910 3.960 0.000 0.000 0.265 597 G C 0.428 175.202 174.900 -0.209 0.000 1.237 597 G CA -0.330 44.676 45.100 -0.155 0.000 0.946 597 G HN 0.006 nan 8.290 nan 0.000 0.522 598 Q N -0.633 119.001 119.800 -0.276 0.000 2.320 598 Q HA 0.100 4.440 4.340 0.000 0.000 0.201 598 Q C -0.227 175.479 176.000 -0.490 0.000 0.910 598 Q CA 0.272 55.851 55.803 -0.373 0.000 0.946 598 Q CB 0.098 28.595 28.738 -0.402 0.000 1.062 598 Q HN 0.624 nan 8.270 nan 0.000 0.503 599 H N 0.192 119.080 119.070 -0.303 0.000 2.511 599 H HA 0.280 4.836 4.556 0.000 0.000 0.328 599 H C -0.411 174.572 175.328 -0.575 0.000 1.044 599 H CA -0.679 55.114 56.048 -0.424 0.000 1.212 599 H CB 0.852 30.294 29.762 -0.533 0.000 1.428 599 H HN -0.123 nan 8.280 nan 0.000 0.483 600 N N 3.454 122.016 118.700 -0.231 0.000 2.500 600 N HA 0.060 4.800 4.740 0.000 0.000 0.236 600 N C -1.273 174.181 175.510 -0.094 0.000 1.022 600 N CA -0.467 52.472 53.050 -0.184 0.000 0.935 600 N CB 0.086 38.522 38.487 -0.085 0.000 1.147 600 N HN 0.372 nan 8.380 nan 0.000 0.512 601 Y N 2.323 122.662 120.300 0.065 0.000 2.511 601 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 601 Y C 0.705 176.632 175.900 0.045 0.000 1.177 601 Y CA -0.192 57.943 58.100 0.058 0.000 1.422 601 Y CB 0.679 39.184 38.460 0.076 0.000 1.271 601 Y HN 0.289 nan 8.280 nan 0.000 0.550 602 L N 4.562 125.903 121.223 0.197 0.000 2.280 602 L HA 0.293 4.633 4.340 0.000 0.000 0.287 602 L C -0.447 176.480 176.870 0.095 0.000 1.023 602 L CA -0.786 54.124 54.840 0.116 0.000 0.819 602 L CB 0.613 42.719 42.059 0.078 0.000 1.212 602 L HN 0.842 nan 8.230 nan 0.000 0.420 603 C N 4.570 123.917 119.300 0.078 0.000 2.638 603 C HA 0.205 4.665 4.460 0.000 0.000 0.410 603 C C 1.697 176.707 174.990 0.032 0.000 1.404 603 C CA -0.025 59.021 59.018 0.047 0.000 1.651 603 C CB 0.149 27.912 27.740 0.039 0.000 2.495 603 C HN 0.955 nan 8.230 nan 0.000 0.606 604 A N 4.946 127.778 122.820 0.021 0.000 2.167 604 A HA 0.301 4.621 4.320 0.000 0.000 0.214 604 A C 1.480 179.070 177.584 0.009 0.000 1.151 604 A CA 1.242 53.288 52.037 0.015 0.000 0.735 604 A CB -0.428 18.577 19.000 0.009 0.000 0.802 604 A HN 1.130 nan 8.150 nan 0.000 0.467 605 G N -0.609 108.195 108.800 0.007 0.000 3.380 605 G HA2 0.350 4.310 3.960 0.000 0.000 0.188 605 G HA3 0.350 4.310 3.960 0.000 0.000 0.188 605 G C 0.663 175.568 174.900 0.009 0.000 1.892 605 G CA -0.368 44.735 45.100 0.005 0.000 0.912 605 G HN 0.289 nan 8.290 nan 0.000 0.609 606 R N 0.176 120.681 120.500 0.008 0.000 2.659 606 R HA 0.241 4.581 4.340 0.000 0.000 0.418 606 R C -0.108 176.200 176.300 0.013 0.000 1.076 606 R CA -0.354 55.752 56.100 0.010 0.000 1.093 606 R CB 0.299 30.603 30.300 0.007 0.000 1.400 606 R HN 0.423 nan 8.270 nan 0.000 0.583 607 N N 1.088 119.798 118.700 0.017 0.000 2.741 607 N HA -0.205 4.535 4.740 0.000 0.000 0.250 607 N C -0.340 175.180 175.510 0.017 0.000 1.115 607 N CA 1.218 54.281 53.050 0.022 0.000 0.724 607 N CB -0.601 37.903 38.487 0.028 0.000 1.090 607 N HN 0.352 nan 8.380 nan 0.000 0.558 608 D N -0.557 119.849 120.400 0.009 0.000 2.500 608 D HA 0.197 4.838 4.640 0.000 0.000 0.218 608 D C 0.274 176.572 176.300 -0.003 0.000 1.140 608 D CA -0.026 53.976 54.000 0.004 0.000 0.830 608 D CB 0.326 41.127 40.800 0.002 0.000 1.055 608 D HN 0.278 nan 8.370 nan 0.000 0.512 609 C N 1.128 120.424 119.300 -0.007 0.000 2.703 609 C HA 0.197 4.657 4.460 0.000 0.000 0.411 609 C C 1.089 176.066 174.990 -0.023 0.000 1.290 609 C CA -0.616 58.391 59.018 -0.018 0.000 2.054 609 C CB -0.389 27.335 27.740 -0.028 0.000 2.732 609 C HN 0.183 nan 8.230 nan 0.000 0.650 610 I N 2.297 122.851 120.570 -0.027 0.000 2.496 610 I HA 0.184 4.354 4.170 0.000 0.000 0.285 610 I C -0.048 176.043 176.117 -0.044 0.000 1.080 610 I CA 0.471 61.753 61.300 -0.029 0.000 1.404 610 I CB 0.679 38.664 38.000 -0.025 0.000 1.403 610 I HN 0.336 nan 8.210 nan 0.000 0.539 611 V N 6.347 126.233 119.914 -0.046 0.000 2.275 611 V HA 0.283 4.403 4.120 0.000 0.000 0.272 611 V C -0.475 175.586 176.094 -0.055 0.000 1.028 611 V CA -0.525 61.735 62.300 -0.066 0.000 0.810 611 V CB 0.507 32.286 31.823 -0.074 0.000 1.043 611 V HN 0.811 nan 8.190 nan 0.000 0.453 612 D N 2.672 123.039 120.400 -0.055 0.000 2.687 612 D HA 0.317 4.958 4.640 0.000 0.000 0.264 612 D C 0.980 177.251 176.300 -0.049 0.000 1.091 612 D CA -0.944 53.030 54.000 -0.043 0.000 1.123 612 D CB 1.195 41.975 40.800 -0.032 0.000 1.407 612 D HN 0.053 nan 8.370 nan 0.000 0.591 613 K N -0.397 119.981 120.400 -0.037 0.000 2.032 613 K HA -0.069 4.251 4.320 0.000 0.000 0.209 613 K C 1.903 178.479 176.600 -0.040 0.000 1.048 613 K CA 1.164 57.430 56.287 -0.035 0.000 0.927 613 K CB -0.294 32.193 32.500 -0.023 0.000 0.712 613 K HN 0.507 nan 8.250 nan 0.000 0.441 614 I N 0.394 120.943 120.570 -0.036 0.000 2.394 614 I HA -0.208 3.962 4.170 0.000 0.000 0.251 614 I C 1.776 177.865 176.117 -0.046 0.000 1.136 614 I CA 1.163 62.442 61.300 -0.035 0.000 1.425 614 I CB 0.027 38.011 38.000 -0.028 0.000 1.079 614 I HN 0.108 nan 8.210 nan 0.000 0.425 615 R N 0.279 120.745 120.500 -0.055 0.000 2.472 615 R HA 0.146 4.486 4.340 0.000 0.000 0.279 615 R C 1.919 178.160 176.300 -0.098 0.000 0.953 615 R CA -0.188 55.872 56.100 -0.067 0.000 1.088 615 R CB 0.162 30.428 30.300 -0.056 0.000 1.197 615 R HN 0.350 nan 8.270 nan 0.000 0.536 616 R N 1.832 122.264 120.500 -0.113 0.000 2.127 616 R HA -0.191 4.149 4.340 0.000 0.000 0.238 616 R C 1.710 177.866 176.300 -0.238 0.000 1.134 616 R CA 1.779 57.774 56.100 -0.174 0.000 0.975 616 R CB -0.402 29.794 30.300 -0.174 0.000 0.865 616 R HN 0.171 nan 8.270 nan 0.000 0.447 617 K N 1.053 121.346 120.400 -0.179 0.000 2.288 617 K HA -0.035 4.285 4.320 0.000 0.000 0.201 617 K C 1.299 177.802 176.600 -0.161 0.000 1.048 617 K CA 1.210 57.391 56.287 -0.177 0.000 0.956 617 K CB -0.201 32.237 32.500 -0.104 0.000 0.746 617 K HN 0.331 nan 8.250 nan 0.000 0.461 618 N N 0.024 118.645 118.700 -0.133 0.000 2.036 618 N HA -0.173 4.567 4.740 0.000 0.000 0.195 618 N C 0.169 175.608 175.510 -0.118 0.000 1.037 618 N CA 1.299 54.288 53.050 -0.103 0.000 0.855 618 N CB -0.053 38.386 38.487 -0.080 0.000 1.033 618 N HN 0.224 nan 8.380 nan 0.000 0.423 619 C N 2.150 121.363 119.300 -0.145 0.000 2.521 619 C HA 0.354 4.814 4.460 0.000 0.000 0.291 619 C C -1.522 173.346 174.990 -0.203 0.000 1.074 619 C CA -2.022 56.913 59.018 -0.138 0.000 1.495 619 C CB 0.533 28.225 27.740 -0.080 0.000 1.862 619 C HN 0.309 nan 8.230 nan 0.000 0.418 620 P HA -0.119 nan 4.420 nan 0.000 0.218 620 P C 1.545 178.784 177.300 -0.103 0.000 1.148 620 P CA 2.215 65.077 63.100 -0.397 0.000 0.822 620 P CB 0.149 31.195 31.700 -1.091 0.000 0.784 621 A N 0.021 122.827 122.820 -0.024 0.000 1.873 621 A HA -0.236 4.084 4.320 0.000 0.000 0.218 621 A C 2.592 180.251 177.584 0.124 0.000 1.193 621 A CA 2.203 54.343 52.037 0.172 0.000 0.629 621 A CB -1.754 17.339 19.000 0.155 0.000 0.826 621 A HN 0.265 nan 8.150 nan 0.000 0.447 622 C N -1.513 117.811 119.300 0.041 0.000 2.450 622 C HA 0.025 4.485 4.460 0.000 0.000 0.279 622 C C 2.806 177.809 174.990 0.021 0.000 1.335 622 C CA 0.969 60.003 59.018 0.027 0.000 1.749 622 C CB -1.287 26.448 27.740 -0.008 0.000 1.963 622 C HN 0.706 nan 8.230 nan 0.000 0.501 623 R N 0.606 121.082 120.500 -0.040 0.000 2.075 623 R HA -0.133 4.207 4.340 0.000 0.000 0.232 623 R C 2.130 178.527 176.300 0.161 0.000 1.126 623 R CA 1.460 57.503 56.100 -0.094 0.000 0.963 623 R CB -0.428 29.573 30.300 -0.498 0.000 0.858 623 R HN 0.456 nan 8.270 nan 0.000 0.435 624 L N 1.301 122.750 121.223 0.376 0.000 2.027 624 L HA -0.118 4.222 4.340 0.000 0.000 0.206 624 L C 2.529 179.574 176.870 0.291 0.000 1.074 624 L CA 1.730 56.868 54.840 0.496 0.000 0.745 624 L CB -0.639 41.698 42.059 0.463 0.000 0.898 624 L HN 0.116 nan 8.230 nan 0.000 0.433 625 R N -0.101 120.519 120.500 0.199 0.000 2.096 625 R HA -0.280 4.060 4.340 0.000 0.000 0.240 625 R C 2.469 178.834 176.300 0.109 0.000 1.139 625 R CA 2.310 58.490 56.100 0.134 0.000 0.952 625 R CB -0.308 30.050 30.300 0.096 0.000 0.854 625 R HN 0.414 nan 8.270 nan 0.000 0.436 626 K N -0.206 120.249 120.400 0.092 0.000 2.097 626 K HA -0.150 4.170 4.320 0.000 0.000 0.206 626 K C 2.106 178.745 176.600 0.064 0.000 1.049 626 K CA 1.797 58.119 56.287 0.059 0.000 0.933 626 K CB -0.134 32.384 32.500 0.030 0.000 0.717 626 K HN 0.284 nan 8.250 nan 0.000 0.442 627 C N 0.131 119.502 119.300 0.117 0.000 2.413 627 C HA -0.175 4.285 4.460 0.000 0.000 0.277 627 C C 2.860 177.855 174.990 0.009 0.000 1.228 627 C CA 0.738 59.798 59.018 0.071 0.000 1.731 627 C CB -0.979 26.892 27.740 0.218 0.000 2.042 627 C HN 0.667 nan 8.230 nan 0.000 0.468 628 C N -0.258 119.110 119.300 0.114 0.000 2.446 628 C HA -0.140 4.320 4.460 0.000 0.000 0.277 628 C C 2.718 177.734 174.990 0.043 0.000 1.275 628 C CA 0.870 59.947 59.018 0.098 0.000 1.727 628 C CB -1.604 26.233 27.740 0.161 0.000 2.010 628 C HN 0.641 nan 8.230 nan 0.000 0.486 629 Q N 0.584 120.412 119.800 0.046 0.000 2.226 629 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 629 Q C 2.287 178.293 176.000 0.010 0.000 0.975 629 Q CA 1.581 57.401 55.803 0.028 0.000 0.866 629 Q CB -0.232 28.524 28.738 0.030 0.000 0.915 629 Q HN 0.766 nan 8.270 nan 0.000 0.440 630 A N -0.509 122.309 122.820 -0.002 0.000 2.167 630 A HA 0.216 4.536 4.320 0.000 0.000 0.214 630 A C 1.535 179.102 177.584 -0.029 0.000 1.151 630 A CA 1.050 53.078 52.037 -0.016 0.000 0.735 630 A CB -0.045 18.942 19.000 -0.021 0.000 0.802 630 A HN 0.465 nan 8.150 nan 0.000 0.467 631 G N -2.209 106.570 108.800 -0.035 0.000 2.192 631 G HA2 -0.175 3.785 3.960 0.000 0.000 0.193 631 G HA3 -0.175 3.785 3.960 0.000 0.000 0.193 631 G C 0.179 175.036 174.900 -0.072 0.000 0.999 631 G CA -0.019 45.060 45.100 -0.035 0.000 0.659 631 G HN 0.297 nan 8.290 nan 0.000 0.503 632 M N 0.934 120.433 119.600 -0.169 0.000 2.248 632 M HA 0.463 4.944 4.480 0.000 0.000 0.345 632 M C -0.023 176.124 176.300 -0.256 0.000 1.243 632 M CA 0.660 55.736 55.300 -0.374 0.000 1.090 632 M CB 1.227 33.287 32.600 -0.901 0.000 1.683 632 M HN -0.027 nan 8.290 nan 0.000 0.450 633 V N 4.748 124.618 119.914 -0.073 0.000 2.777 633 V HA 0.348 4.468 4.120 0.000 0.000 0.306 633 V C -0.204 176.053 176.094 0.273 0.000 1.112 633 V CA -0.885 61.511 62.300 0.160 0.000 0.917 633 V CB 2.303 34.184 31.823 0.097 0.000 1.018 633 V HN 0.707 nan 8.190 nan 0.000 0.426 634 L N 3.792 125.183 121.223 0.278 0.000 2.485 634 L HA 0.563 4.903 4.340 0.000 0.000 0.275 634 L C 0.823 177.786 176.870 0.155 0.000 1.207 634 L CA 0.849 55.764 54.840 0.126 0.000 0.855 634 L CB 0.784 42.819 42.059 -0.039 0.000 1.114 634 L HN 0.873 nan 8.230 nan 0.000 0.485 635 G N 1.702 110.633 108.800 0.218 0.000 2.632 635 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 635 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 635 G C -0.525 174.461 174.900 0.143 0.000 1.465 635 G CA -0.163 45.022 45.100 0.142 0.000 0.824 635 G HN 0.800 nan 8.290 nan 0.000 0.509 636 G N -0.433 108.397 108.800 0.048 0.000 2.570 636 G HA2 0.444 4.404 3.960 0.000 0.000 0.276 636 G HA3 0.444 4.404 3.960 0.000 0.000 0.276 636 G C -0.074 174.799 174.900 -0.044 0.000 1.346 636 G CA -0.542 44.569 45.100 0.017 0.000 1.034 636 G HN 0.494 nan 8.290 nan 0.000 0.512 637 R N 0.967 121.421 120.500 -0.076 0.000 2.309 637 R HA 0.123 4.463 4.340 0.000 0.000 0.331 637 R C 0.694 176.727 176.300 -0.445 0.000 1.116 637 R CA -0.295 55.720 56.100 -0.140 0.000 0.970 637 R CB -0.095 30.188 30.300 -0.027 0.000 1.024 637 R HN 0.637 nan 8.270 nan 0.000 0.472 638 K N 3.720 123.853 120.400 -0.445 0.000 2.098 638 K HA 0.280 4.600 4.320 0.000 0.000 0.257 638 K C -0.686 175.554 176.600 -0.599 0.000 0.999 638 K CA -0.135 55.737 56.287 -0.692 0.000 0.924 638 K CB 0.882 33.192 32.500 -0.317 0.000 1.028 638 K HN 0.191 nan 8.250 nan 0.000 0.466 639 F N -0.734 119.222 119.950 0.010 0.000 2.538 639 F HA 0.579 5.106 4.527 0.000 0.000 0.325 639 F C 0.887 176.689 175.800 0.003 0.000 1.066 639 F CA -1.083 56.921 58.000 0.005 0.000 0.946 639 F CB 1.201 40.205 39.000 0.006 0.000 1.199 639 F HN 0.700 nan 8.300 nan 0.000 0.473 640 K N 0.000 120.508 120.400 0.180 0.000 2.780 640 K HA 0.000 4.320 4.320 0.000 0.000 0.191 640 K CA 0.000 56.345 56.287 0.096 0.000 0.838 640 K CB 0.000 32.534 32.500 0.057 0.000 1.064 640 K HN 0.000 nan 8.250 nan 0.000 0.543