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 2pjr_1_B DATA FIRST_RESID 556 DATA SEQUENCE GDAVMLMTLH AAKGLEFPVV FLIGMEEGIF PHNRSLEDDD EMEEERRLAY DATA SEQUENCE VGITRAEEEL VLTSAQMRTL FGNIQMDPPS RFLNEIPAHL LETAS 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 556 G HA2 0.000 nan 3.960 nan 0.000 0.244 556 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 556 G C 0.000 174.917 174.900 0.028 0.000 0.946 556 G CA 0.000 45.114 45.100 0.023 0.000 0.502 557 D N 1.797 122.211 120.400 0.024 0.000 2.885 557 D HA 0.533 5.173 4.640 0.000 0.000 0.234 557 D C 0.310 176.624 176.300 0.023 0.000 1.129 557 D CA 0.604 54.620 54.000 0.026 0.000 0.991 557 D CB -0.397 40.416 40.800 0.022 0.000 1.137 557 D HN 0.702 nan 8.370 nan 0.000 0.459 558 A N 1.084 123.919 122.820 0.025 0.000 2.356 558 A HA 0.496 4.816 4.320 0.000 0.000 0.310 558 A C -0.089 177.505 177.584 0.018 0.000 1.075 558 A CA -0.697 51.350 52.037 0.016 0.000 0.746 558 A CB 1.351 20.358 19.000 0.011 0.000 1.221 558 A HN 0.078 nan 8.150 nan 0.000 0.443 559 V N 3.306 123.224 119.914 0.006 0.000 2.694 559 V HA 0.024 4.144 4.120 0.000 0.000 0.306 559 V C 0.505 176.582 176.094 -0.028 0.000 1.054 559 V CA 0.914 63.210 62.300 -0.006 0.000 1.161 559 V CB 0.234 32.045 31.823 -0.020 0.000 0.916 559 V HN 0.841 nan 8.190 nan 0.000 0.490 560 M N 5.735 125.298 119.600 -0.062 0.000 2.205 560 M HA 0.448 4.928 4.480 0.000 0.000 0.344 560 M C -1.194 175.024 176.300 -0.137 0.000 1.085 560 M CA -0.640 54.609 55.300 -0.086 0.000 1.001 560 M CB 1.405 33.963 32.600 -0.070 0.000 1.626 560 M HN 0.325 nan 8.290 nan 0.000 0.442 561 L N 5.687 126.859 121.223 -0.084 0.000 2.317 561 L HA 0.749 5.089 4.340 0.000 0.000 0.281 561 L C -0.137 176.699 176.870 -0.057 0.000 1.024 561 L CA 0.014 54.808 54.840 -0.077 0.000 0.810 561 L CB 1.583 43.609 42.059 -0.055 0.000 1.240 561 L HN 0.872 nan 8.230 nan 0.000 0.427 562 M N 0.216 119.784 119.600 -0.053 0.000 3.196 562 M HA 0.481 4.961 4.480 0.000 0.000 0.279 562 M C -0.774 175.517 176.300 -0.014 0.000 1.173 562 M CA -0.774 54.514 55.300 -0.020 0.000 0.820 562 M CB 1.876 34.478 32.600 0.003 0.000 1.621 562 M HN 0.426 nan 8.290 nan 0.000 0.521 563 T N -0.667 113.894 114.554 0.011 0.000 2.897 563 T HA 0.555 4.906 4.350 0.000 0.000 0.278 563 T C 0.567 175.297 174.700 0.049 0.000 0.981 563 T CA -0.617 61.494 62.100 0.018 0.000 0.973 563 T CB 0.892 69.777 68.868 0.028 0.000 1.092 563 T HN 0.597 nan 8.240 nan 0.000 0.543 564 L N 0.721 121.971 121.223 0.046 0.000 2.465 564 L HA 0.132 4.473 4.340 0.000 0.000 0.224 564 L C 2.217 179.084 176.870 -0.006 0.000 1.145 564 L CA 1.414 56.272 54.840 0.030 0.000 0.834 564 L CB -0.932 41.126 42.059 -0.002 0.000 0.944 564 L HN 0.753 nan 8.230 nan 0.000 0.451 565 H N -1.555 117.516 119.070 0.001 0.000 2.431 565 H HA 0.164 4.720 4.556 0.000 0.000 0.295 565 H C 2.187 177.528 175.328 0.023 0.000 1.038 565 H CA 0.960 57.014 56.048 0.011 0.000 1.360 565 H CB 0.017 29.775 29.762 -0.007 0.000 1.433 565 H HN 0.261 nan 8.280 nan 0.000 0.536 566 A N 0.680 123.582 122.820 0.136 0.000 1.929 566 A HA 0.024 4.344 4.320 0.000 0.000 0.216 566 A C 2.392 180.038 177.584 0.103 0.000 1.176 566 A CA 1.218 53.313 52.037 0.096 0.000 0.628 566 A CB -0.846 18.198 19.000 0.074 0.000 0.816 566 A HN 0.426 nan 8.150 nan 0.000 0.444 567 A N -0.288 122.600 122.820 0.114 0.000 2.070 567 A HA -0.039 4.281 4.320 0.000 0.000 0.220 567 A C 1.402 179.055 177.584 0.115 0.000 1.159 567 A CA 0.979 53.121 52.037 0.175 0.000 0.656 567 A CB -0.434 18.675 19.000 0.182 0.000 0.800 567 A HN 0.475 nan 8.150 nan 0.000 0.453 568 K N -0.205 120.228 120.400 0.055 0.000 2.491 568 K HA 0.207 4.528 4.320 0.000 0.000 0.279 568 K C 1.108 177.715 176.600 0.011 0.000 1.026 568 K CA 0.885 57.182 56.287 0.018 0.000 1.070 568 K CB -0.223 32.276 32.500 -0.002 0.000 0.887 568 K HN 0.718 nan 8.250 nan 0.000 0.481 569 G N 2.781 111.571 108.800 -0.016 0.000 2.213 569 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 569 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 569 G C -0.309 174.543 174.900 -0.079 0.000 0.991 569 G CA 0.192 45.271 45.100 -0.034 0.000 0.629 569 G HN 0.475 nan 8.290 nan 0.000 0.517 570 L N 0.348 121.506 121.223 -0.108 0.000 2.421 570 L HA 0.923 5.263 4.340 0.000 0.000 0.267 570 L C 0.257 176.818 176.870 -0.515 0.000 1.036 570 L CA -0.822 53.841 54.840 -0.294 0.000 0.829 570 L CB 1.293 43.200 42.059 -0.252 0.000 1.437 570 L HN 0.475 nan 8.230 nan 0.000 0.488 571 E N -0.719 118.891 120.200 -0.983 0.000 2.378 571 E HA 0.656 5.006 4.350 0.000 0.000 0.283 571 E C -1.837 174.072 176.600 -1.152 0.000 0.979 571 E CA -0.651 55.242 56.400 -0.844 0.000 0.795 571 E CB 1.553 31.029 29.700 -0.373 0.000 1.221 571 E HN 0.200 nan 8.360 nan 0.000 0.428 572 F N 0.068 120.005 119.950 -0.022 0.000 2.601 572 F HA 0.429 4.956 4.527 0.000 0.000 0.309 572 F C -2.089 173.694 175.800 -0.028 0.000 1.089 572 F CA -2.484 55.508 58.000 -0.014 0.000 0.940 572 F CB 1.573 40.574 39.000 0.001 0.000 1.273 572 F HN 0.260 nan 8.300 nan 0.000 0.450 573 P HA -0.115 nan 4.420 nan 0.000 0.215 573 P C -0.207 177.118 177.300 0.041 0.000 1.157 573 P CA 1.378 64.514 63.100 0.059 0.000 0.874 573 P CB 0.204 31.936 31.700 0.053 0.000 0.790 574 V N -0.611 119.339 119.914 0.060 0.000 2.495 574 V HA 0.358 4.478 4.120 0.000 0.000 0.298 574 V C -0.073 175.970 176.094 -0.085 0.000 1.031 574 V CA -0.733 61.528 62.300 -0.065 0.000 0.871 574 V CB 2.448 34.225 31.823 -0.076 0.000 0.988 574 V HN -0.310 nan 8.190 nan 0.000 0.432 575 V N 4.510 124.289 119.914 -0.224 0.000 2.735 575 V HA 0.587 4.708 4.120 0.000 0.000 0.310 575 V C -1.167 174.699 176.094 -0.380 0.000 1.061 575 V CA -0.504 61.695 62.300 -0.168 0.000 0.913 575 V CB 2.159 33.984 31.823 0.003 0.000 1.005 575 V HN 0.725 nan 8.190 nan 0.000 0.428 576 F N 4.767 124.695 119.950 -0.035 0.000 2.403 576 F HA 0.546 5.073 4.527 0.000 0.000 0.355 576 F C -0.315 175.487 175.800 0.004 0.000 1.119 576 F CA -0.581 57.411 58.000 -0.014 0.000 1.007 576 F CB 1.528 40.511 39.000 -0.029 0.000 1.194 576 F HN 0.163 nan 8.300 nan 0.000 0.443 577 L N 5.946 127.269 121.223 0.166 0.000 2.288 577 L HA 0.433 4.773 4.340 0.000 0.000 0.283 577 L C 0.054 177.036 176.870 0.186 0.000 1.072 577 L CA -0.397 54.546 54.840 0.171 0.000 0.862 577 L CB -0.165 42.006 42.059 0.188 0.000 1.245 577 L HN 0.455 nan 8.230 nan 0.000 0.432 578 I N -0.465 120.197 120.570 0.153 0.000 3.210 578 I HA 0.850 5.020 4.170 0.000 0.000 0.316 578 I C 1.171 177.362 176.117 0.122 0.000 1.067 578 I CA -0.724 60.652 61.300 0.128 0.000 1.047 578 I CB 0.507 38.556 38.000 0.081 0.000 1.352 578 I HN 0.564 nan 8.210 nan 0.000 0.565 579 G N 2.598 111.458 108.800 0.101 0.000 2.386 579 G HA2 -0.174 3.786 3.960 0.000 0.000 0.295 579 G HA3 -0.174 3.786 3.960 0.000 0.000 0.295 579 G C -0.042 174.962 174.900 0.174 0.000 0.979 579 G CA 0.134 45.295 45.100 0.100 0.000 1.193 579 G HN 0.512 nan 8.290 nan 0.000 0.508 580 M N 1.129 120.848 119.600 0.198 0.000 2.628 580 M HA 0.367 4.847 4.480 0.000 0.000 0.327 580 M C 0.082 176.470 176.300 0.148 0.000 1.223 580 M CA 0.351 55.810 55.300 0.264 0.000 1.221 580 M CB 0.152 32.887 32.600 0.225 0.000 1.202 580 M HN 0.474 nan 8.290 nan 0.000 0.473 581 E N 0.236 120.522 120.200 0.143 0.000 2.383 581 E HA 0.368 4.718 4.350 0.000 0.000 0.275 581 E C -0.959 175.661 176.600 0.034 0.000 0.918 581 E CA -0.996 55.439 56.400 0.058 0.000 0.764 581 E CB 1.675 31.405 29.700 0.050 0.000 1.252 581 E HN 0.203 nan 8.360 nan 0.000 0.449 582 E N 0.857 121.042 120.200 -0.026 0.000 2.480 582 E HA 0.130 4.480 4.350 0.000 0.000 0.258 582 E C 0.992 177.580 176.600 -0.020 0.000 0.984 582 E CA 1.464 57.835 56.400 -0.049 0.000 0.930 582 E CB 0.791 30.453 29.700 -0.063 0.000 0.936 582 E HN 0.861 nan 8.360 nan 0.000 0.466 583 G N 2.600 111.386 108.800 -0.023 0.000 2.284 583 G HA2 -0.303 3.657 3.960 0.000 0.000 0.230 583 G HA3 -0.303 3.657 3.960 0.000 0.000 0.230 583 G C 0.816 175.691 174.900 -0.041 0.000 1.021 583 G CA 0.279 45.342 45.100 -0.062 0.000 0.619 583 G HN 0.473 nan 8.290 nan 0.000 0.510 584 I N -0.620 119.989 120.570 0.065 0.000 3.325 584 I HA 0.503 4.673 4.170 0.000 0.000 0.237 584 I C 2.024 178.291 176.117 0.249 0.000 1.068 584 I CA 0.436 61.819 61.300 0.139 0.000 1.511 584 I CB -0.806 37.261 38.000 0.113 0.000 1.409 584 I HN 0.141 nan 8.210 nan 0.000 0.464 585 F N 2.780 122.788 119.950 0.096 0.000 1.992 585 F HA 0.081 4.608 4.527 0.000 0.000 0.292 585 F C -1.349 174.547 175.800 0.160 0.000 1.192 585 F CA -0.017 58.074 58.000 0.152 0.000 1.157 585 F CB -1.862 37.241 39.000 0.170 0.000 0.981 585 F HN -0.077 nan 8.300 nan 0.000 0.483 586 P HA -0.077 nan 4.420 nan 0.000 0.257 586 P C -0.546 176.888 177.300 0.223 0.000 1.269 586 P CA 0.536 63.761 63.100 0.208 0.000 1.122 586 P CB -0.746 30.847 31.700 -0.179 0.000 1.285 587 H N 3.785 122.982 119.070 0.211 0.000 3.073 587 H HA -0.109 4.447 4.556 0.000 0.000 0.340 587 H C 1.483 176.863 175.328 0.087 0.000 1.054 587 H CA 0.897 57.022 56.048 0.129 0.000 1.372 587 H CB 0.609 30.437 29.762 0.110 0.000 1.314 587 H HN 0.428 nan 8.280 nan 0.000 0.603 588 N N 3.243 121.590 118.700 -0.589 0.000 2.036 588 N HA -0.235 4.505 4.740 0.000 0.000 0.195 588 N C 1.343 176.756 175.510 -0.162 0.000 1.037 588 N CA 1.100 53.940 53.050 -0.350 0.000 0.855 588 N CB 0.028 38.282 38.487 -0.388 0.000 1.033 588 N HN 0.529 nan 8.380 nan 0.000 0.423 589 R N 0.156 120.590 120.500 -0.110 0.000 2.417 589 R HA -0.042 4.298 4.340 0.000 0.000 0.220 589 R C 1.448 177.831 176.300 0.138 0.000 1.128 589 R CA 1.173 57.358 56.100 0.141 0.000 1.048 589 R CB -0.186 30.319 30.300 0.341 0.000 0.835 589 R HN 0.412 nan 8.270 nan 0.000 0.483 590 S N -2.228 113.548 115.700 0.127 0.000 2.780 590 S HA 0.133 4.604 4.470 0.000 0.000 0.248 590 S C 1.031 175.677 174.600 0.075 0.000 1.036 590 S CA -0.447 57.822 58.200 0.115 0.000 1.061 590 S CB 0.236 63.535 63.200 0.165 0.000 1.037 590 S HN -0.003 nan 8.310 nan 0.000 0.584 591 L N 1.809 123.056 121.223 0.041 0.000 2.275 591 L HA 0.287 4.627 4.340 0.000 0.000 0.215 591 L C 2.125 179.008 176.870 0.021 0.000 1.119 591 L CA 1.425 56.276 54.840 0.019 0.000 0.790 591 L CB -0.996 41.059 42.059 -0.008 0.000 0.919 591 L HN 0.380 nan 8.230 nan 0.000 0.443 592 E N -1.090 119.127 120.200 0.027 0.000 2.481 592 E HA 0.065 4.415 4.350 0.000 0.000 0.198 592 E C -0.031 176.588 176.600 0.032 0.000 1.027 592 E CA 0.081 56.495 56.400 0.025 0.000 0.900 592 E CB 0.564 30.276 29.700 0.021 0.000 0.993 592 E HN 0.307 nan 8.360 nan 0.000 0.482 593 D N 0.604 121.030 120.400 0.043 0.000 2.391 593 D HA 0.070 4.710 4.640 0.000 0.000 0.245 593 D C 0.164 176.494 176.300 0.050 0.000 1.069 593 D CA -0.357 53.671 54.000 0.046 0.000 0.831 593 D CB 1.490 42.323 40.800 0.056 0.000 1.204 593 D HN -0.248 nan 8.370 nan 0.000 0.503 594 D N 2.079 122.504 120.400 0.041 0.000 2.183 594 D HA -0.112 4.528 4.640 0.000 0.000 0.203 594 D C 0.824 177.152 176.300 0.047 0.000 0.969 594 D CA 0.946 54.970 54.000 0.041 0.000 0.842 594 D CB 0.501 41.319 40.800 0.030 0.000 0.957 594 D HN 0.460 nan 8.370 nan 0.000 0.484 595 D N 0.080 120.506 120.400 0.044 0.000 2.162 595 D HA -0.080 4.560 4.640 0.000 0.000 0.205 595 D C 1.812 178.149 176.300 0.062 0.000 0.964 595 D CA 0.540 54.567 54.000 0.045 0.000 0.847 595 D CB -0.236 40.585 40.800 0.036 0.000 0.988 595 D HN 0.104 nan 8.370 nan 0.000 0.480 596 E N -0.358 119.885 120.200 0.072 0.000 2.333 596 E HA -0.131 4.219 4.350 0.000 0.000 0.198 596 E C 1.693 178.371 176.600 0.129 0.000 1.007 596 E CA 0.553 57.011 56.400 0.096 0.000 0.845 596 E CB 0.030 29.788 29.700 0.097 0.000 0.766 596 E HN 0.074 nan 8.360 nan 0.000 0.507 597 M N 0.170 119.842 119.600 0.120 0.000 2.248 597 M HA 0.007 4.487 4.480 0.000 0.000 0.265 597 M C 1.397 177.794 176.300 0.161 0.000 1.079 597 M CA 1.587 56.981 55.300 0.156 0.000 1.150 597 M CB 0.126 32.797 32.600 0.117 0.000 1.366 597 M HN -0.027 nan 8.290 nan 0.000 0.433 598 E N -0.294 119.964 120.200 0.096 0.000 2.268 598 E HA -0.177 4.173 4.350 0.000 0.000 0.195 598 E C 1.782 178.403 176.600 0.036 0.000 0.995 598 E CA 0.824 57.256 56.400 0.052 0.000 0.836 598 E CB -0.100 29.613 29.700 0.022 0.000 0.763 598 E HN 0.642 nan 8.360 nan 0.000 0.491 599 E N 0.516 120.759 120.200 0.071 0.000 2.230 599 E HA -0.115 4.236 4.350 0.000 0.000 0.192 599 E C 1.737 178.407 176.600 0.115 0.000 0.987 599 E CA 0.338 56.782 56.400 0.073 0.000 0.841 599 E CB 0.329 30.083 29.700 0.090 0.000 0.783 599 E HN 0.174 nan 8.360 nan 0.000 0.481 600 E N 0.473 120.787 120.200 0.190 0.000 2.150 600 E HA -0.150 4.200 4.350 0.000 0.000 0.193 600 E C 2.026 178.678 176.600 0.086 0.000 0.985 600 E CA 0.555 57.153 56.400 0.330 0.000 0.814 600 E CB -0.074 29.919 29.700 0.490 0.000 0.752 600 E HN 0.150 nan 8.360 nan 0.000 0.466 601 R N 0.732 121.155 120.500 -0.128 0.000 2.073 601 R HA -0.004 4.336 4.340 0.000 0.000 0.229 601 R C 2.391 178.473 176.300 -0.363 0.000 1.120 601 R CA 0.729 56.419 56.100 -0.684 0.000 0.967 601 R CB 0.093 30.168 30.300 -0.375 0.000 0.862 601 R HN 0.009 nan 8.270 nan 0.000 0.436 602 R N 0.367 120.785 120.500 -0.138 0.000 2.103 602 R HA -0.187 4.153 4.340 0.000 0.000 0.242 602 R C 2.381 178.706 176.300 0.043 0.000 1.142 602 R CA 1.563 57.637 56.100 -0.044 0.000 0.960 602 R CB -0.525 29.755 30.300 -0.032 0.000 0.858 602 R HN 0.290 nan 8.270 nan 0.000 0.439 603 L N 0.163 121.420 121.223 0.057 0.000 2.012 603 L HA -0.239 4.102 4.340 0.000 0.000 0.210 603 L C 2.654 179.642 176.870 0.197 0.000 1.073 603 L CA 1.431 56.355 54.840 0.141 0.000 0.748 603 L CB -0.569 41.671 42.059 0.301 0.000 0.891 603 L HN 0.282 nan 8.230 nan 0.000 0.431 604 A N -0.672 122.194 122.820 0.076 0.000 1.873 604 A HA -0.351 3.969 4.320 0.000 0.000 0.218 604 A C 2.135 179.696 177.584 -0.038 0.000 1.193 604 A CA 2.119 54.092 52.037 -0.107 0.000 0.629 604 A CB -1.243 17.297 19.000 -0.767 0.000 0.826 604 A HN 0.537 nan 8.150 nan 0.000 0.447 605 Y N 0.846 121.036 120.300 -0.182 0.000 2.114 605 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 605 Y C 2.529 178.394 175.900 -0.058 0.000 1.165 605 Y CA 2.637 60.665 58.100 -0.120 0.000 1.148 605 Y CB -0.345 38.041 38.460 -0.125 0.000 0.972 605 Y HN 0.247 nan 8.280 nan 0.000 0.504 606 V N -1.137 118.797 119.914 0.033 0.000 2.871 606 V HA 0.064 4.184 4.120 0.000 0.000 0.256 606 V C 2.104 178.174 176.094 -0.039 0.000 1.082 606 V CA 1.808 64.084 62.300 -0.041 0.000 1.105 606 V CB -1.177 30.660 31.823 0.024 0.000 0.713 606 V HN 0.424 nan 8.190 nan 0.000 0.473 607 G N 0.524 109.336 108.800 0.021 0.000 2.404 607 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 607 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 607 G C 1.526 176.433 174.900 0.012 0.000 1.189 607 G CA 1.056 46.195 45.100 0.066 0.000 0.789 607 G HN 0.510 nan 8.290 nan 0.000 0.533 608 I N 0.708 121.252 120.570 -0.042 0.000 2.194 608 I HA -0.160 4.010 4.170 0.000 0.000 0.246 608 I C 2.525 178.563 176.117 -0.132 0.000 1.093 608 I CA 1.590 62.838 61.300 -0.086 0.000 1.355 608 I CB -0.108 37.820 38.000 -0.121 0.000 1.046 608 I HN 0.229 nan 8.210 nan 0.000 0.413 609 T N 1.110 115.528 114.554 -0.227 0.000 3.312 609 T HA 0.119 4.469 4.350 0.000 0.000 0.251 609 T C 1.320 175.933 174.700 -0.145 0.000 1.012 609 T CA -0.048 61.912 62.100 -0.234 0.000 0.925 609 T CB -0.341 68.275 68.868 -0.421 0.000 1.049 609 T HN 0.194 nan 8.240 nan 0.000 0.583 610 R N 0.223 120.682 120.500 -0.068 0.000 2.307 610 R HA 0.409 4.749 4.340 0.000 0.000 0.200 610 R C 1.003 177.308 176.300 0.008 0.000 0.893 610 R CA 0.036 56.122 56.100 -0.023 0.000 1.042 610 R CB 0.121 30.485 30.300 0.108 0.000 1.059 610 R HN 0.392 nan 8.270 nan 0.000 0.530 611 A N 1.634 124.464 122.820 0.016 0.000 2.388 611 A HA 0.165 4.485 4.320 0.000 0.000 0.257 611 A C 0.752 178.320 177.584 -0.028 0.000 1.095 611 A CA -0.213 51.836 52.037 0.019 0.000 0.791 611 A CB 0.732 19.720 19.000 -0.020 0.000 1.029 611 A HN 0.165 nan 8.150 nan 0.000 0.489 612 E N 0.947 121.135 120.200 -0.019 0.000 2.162 612 E HA -0.031 4.319 4.350 0.000 0.000 0.193 612 E C 0.802 177.383 176.600 -0.032 0.000 0.953 612 E CA 1.085 57.463 56.400 -0.036 0.000 0.849 612 E CB 0.299 29.978 29.700 -0.034 0.000 0.810 612 E HN 0.890 nan 8.360 nan 0.000 0.470 613 E N 0.136 120.319 120.200 -0.028 0.000 2.475 613 E HA 0.140 4.490 4.350 0.000 0.000 0.205 613 E C 0.012 176.586 176.600 -0.044 0.000 0.822 613 E CA 0.098 56.480 56.400 -0.030 0.000 1.240 613 E CB 0.899 30.587 29.700 -0.019 0.000 1.222 613 E HN -0.017 nan 8.360 nan 0.000 0.581 614 E N 1.149 121.312 120.200 -0.062 0.000 2.222 614 E HA 0.483 4.833 4.350 0.000 0.000 0.267 614 E C -1.529 174.980 176.600 -0.152 0.000 0.884 614 E CA -0.752 55.589 56.400 -0.100 0.000 0.764 614 E CB 2.755 32.386 29.700 -0.114 0.000 1.169 614 E HN -0.111 nan 8.360 nan 0.000 0.413 615 L N 3.396 124.528 121.223 -0.151 0.000 2.441 615 L HA 0.481 4.821 4.340 0.000 0.000 0.270 615 L C -1.683 175.087 176.870 -0.166 0.000 0.973 615 L CA -0.855 53.885 54.840 -0.167 0.000 0.842 615 L CB 1.845 43.846 42.059 -0.096 0.000 1.239 615 L HN 0.370 nan 8.230 nan 0.000 0.406 616 V N 6.526 126.294 119.914 -0.244 0.000 2.531 616 V HA 0.676 4.796 4.120 0.000 0.000 0.301 616 V C -1.200 174.883 176.094 -0.019 0.000 1.034 616 V CA -0.457 61.765 62.300 -0.130 0.000 0.865 616 V CB 1.839 33.574 31.823 -0.148 0.000 0.995 616 V HN 0.750 nan 8.190 nan 0.000 0.424 617 L N 6.374 127.623 121.223 0.042 0.000 2.325 617 L HA 0.913 5.253 4.340 0.000 0.000 0.278 617 L C 0.369 177.306 176.870 0.110 0.000 1.023 617 L CA -0.207 54.686 54.840 0.089 0.000 0.811 617 L CB 2.015 44.115 42.059 0.069 0.000 1.249 617 L HN 0.916 nan 8.230 nan 0.000 0.431 618 T N -1.209 113.422 114.554 0.128 0.000 2.812 618 T HA 0.879 5.229 4.350 0.000 0.000 0.294 618 T C -0.501 174.260 174.700 0.101 0.000 1.159 618 T CA -0.261 61.904 62.100 0.108 0.000 1.008 618 T CB 2.045 70.980 68.868 0.111 0.000 1.289 618 T HN 0.825 nan 8.240 nan 0.000 0.514 619 S N -0.420 115.326 115.700 0.077 0.000 2.703 619 S HA 0.844 5.314 4.470 0.000 0.000 0.273 619 S C -1.424 173.206 174.600 0.049 0.000 1.178 619 S CA -0.671 57.571 58.200 0.071 0.000 0.838 619 S CB 0.992 64.231 63.200 0.066 0.000 1.178 619 S HN 1.994 nan 8.310 nan 0.000 0.494 620 A N 0.627 123.472 122.820 0.041 0.000 2.375 620 A HA 0.599 4.919 4.320 0.000 0.000 0.295 620 A C 0.798 178.396 177.584 0.022 0.000 1.066 620 A CA -0.759 51.295 52.037 0.029 0.000 0.722 620 A CB 1.181 20.196 19.000 0.026 0.000 1.206 620 A HN 0.741 nan 8.150 nan 0.000 0.435 621 Q N 1.286 121.096 119.800 0.017 0.000 2.133 621 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 621 Q C 0.496 176.501 176.000 0.009 0.000 0.991 621 Q CA 1.870 57.679 55.803 0.011 0.000 0.867 621 Q CB -0.746 27.997 28.738 0.008 0.000 0.911 621 Q HN 0.896 nan 8.270 nan 0.000 0.417 622 M N -0.939 118.666 119.600 0.009 0.000 2.213 622 M HA 0.605 5.085 4.480 0.000 0.000 0.286 622 M C -0.925 175.382 176.300 0.011 0.000 1.008 622 M CA -0.879 54.425 55.300 0.007 0.000 0.937 622 M CB 2.723 35.324 32.600 0.002 0.000 1.600 622 M HN -0.190 nan 8.290 nan 0.000 0.450 623 R N 1.518 122.027 120.500 0.014 0.000 2.445 623 R HA 0.637 4.977 4.340 0.000 0.000 0.308 623 R C -1.206 175.106 176.300 0.020 0.000 0.961 623 R CA -0.113 55.999 56.100 0.020 0.000 0.862 623 R CB 1.924 32.242 30.300 0.030 0.000 1.144 623 R HN 0.803 nan 8.270 nan 0.000 0.447 624 T N 5.961 120.528 114.554 0.022 0.000 3.151 624 T HA 0.313 4.663 4.350 0.000 0.000 0.332 624 T C -0.875 173.852 174.700 0.044 0.000 1.245 624 T CA -0.321 61.793 62.100 0.024 0.000 1.019 624 T CB -0.051 68.827 68.868 0.017 0.000 1.109 624 T HN 0.291 nan 8.240 nan 0.000 0.621 625 L N 4.025 125.287 121.223 0.065 0.000 2.341 625 L HA 0.693 5.033 4.340 0.000 0.000 0.267 625 L C 0.357 177.347 176.870 0.200 0.000 1.009 625 L CA -0.572 54.335 54.840 0.111 0.000 0.819 625 L CB 1.014 43.137 42.059 0.107 0.000 1.323 625 L HN 0.442 nan 8.230 nan 0.000 0.425 626 F N 2.494 122.448 119.950 0.007 0.000 2.756 626 F HA -0.288 4.239 4.527 0.000 0.000 0.240 626 F C 1.004 176.805 175.800 0.002 0.000 1.487 626 F CA 1.489 59.493 58.000 0.006 0.000 1.859 626 F CB -1.505 37.500 39.000 0.009 0.000 1.319 626 F HN 0.648 nan 8.300 nan 0.000 0.230 627 G N 2.718 111.375 108.800 -0.237 0.000 3.213 627 G HA2 0.356 4.316 3.960 0.000 0.000 0.263 627 G HA3 0.356 4.316 3.960 0.000 0.000 0.263 627 G C -0.299 174.480 174.900 -0.201 0.000 0.829 627 G CA 0.403 45.280 45.100 -0.372 0.000 1.983 627 G HN 0.848 nan 8.290 nan 0.000 0.616 628 N N -0.260 118.403 118.700 -0.063 0.000 4.019 628 N HA -0.201 4.539 4.740 0.000 0.000 0.317 628 N C -0.170 175.308 175.510 -0.053 0.000 2.165 628 N CA 0.017 53.040 53.050 -0.044 0.000 3.106 628 N CB -0.129 38.329 38.487 -0.048 0.000 0.259 628 N HN 0.360 nan 8.380 nan 0.000 0.849 629 I N -0.044 120.510 120.570 -0.026 0.000 2.799 629 I HA -0.337 3.833 4.170 0.000 0.000 0.127 629 I C 0.496 176.595 176.117 -0.031 0.000 0.889 629 I CA 1.574 62.861 61.300 -0.022 0.000 2.783 629 I CB -0.374 37.613 38.000 -0.021 0.000 0.615 629 I HN 0.557 nan 8.210 nan 0.000 0.351 630 Q N 5.799 125.589 119.800 -0.017 0.000 2.352 630 Q HA 0.756 5.096 4.340 0.000 0.000 0.270 630 Q C -1.708 174.288 176.000 -0.007 0.000 1.006 630 Q CA -1.125 54.667 55.803 -0.018 0.000 0.880 630 Q CB 1.922 30.651 28.738 -0.015 0.000 1.392 630 Q HN 0.587 nan 8.270 nan 0.000 0.401 631 M N 2.809 122.404 119.600 -0.009 0.000 2.046 631 M HA 0.455 4.935 4.480 0.000 0.000 0.309 631 M C -1.517 174.780 176.300 -0.006 0.000 0.935 631 M CA -0.608 54.690 55.300 -0.004 0.000 0.915 631 M CB 1.589 34.185 32.600 -0.006 0.000 1.474 631 M HN 0.476 nan 8.290 nan 0.000 0.415 632 D N 4.173 124.572 120.400 -0.001 0.000 2.168 632 D HA 0.468 5.108 4.640 0.000 0.000 0.246 632 D C -2.440 173.857 176.300 -0.005 0.000 1.050 632 D CA -1.170 52.827 54.000 -0.005 0.000 0.857 632 D CB 1.533 42.333 40.800 -0.001 0.000 1.169 632 D HN 0.203 nan 8.370 nan 0.000 0.453 633 P HA 0.100 nan 4.420 nan 0.000 0.269 633 P C -2.517 174.773 177.300 -0.016 0.000 1.211 633 P CA -0.720 62.371 63.100 -0.016 0.000 0.781 633 P CB -0.291 31.394 31.700 -0.025 0.000 0.877 634 P HA 0.023 nan 4.420 nan 0.000 0.269 634 P C -0.073 177.201 177.300 -0.043 0.000 1.215 634 P CA 0.018 63.112 63.100 -0.010 0.000 0.780 634 P CB 0.323 32.022 31.700 -0.002 0.000 0.898 635 S N 1.260 116.930 115.700 -0.050 0.000 2.558 635 S HA -0.053 4.417 4.470 0.000 0.000 0.293 635 S C 1.508 175.989 174.600 -0.199 0.000 1.292 635 S CA -0.205 57.900 58.200 -0.159 0.000 1.063 635 S CB 0.110 63.214 63.200 -0.159 0.000 0.831 635 S HN 0.358 nan 8.310 nan 0.000 0.499 636 R N 3.684 123.991 120.500 -0.321 0.000 2.127 636 R HA -0.096 4.244 4.340 0.000 0.000 0.238 636 R C 1.420 177.646 176.300 -0.123 0.000 1.134 636 R CA 1.836 57.799 56.100 -0.229 0.000 0.975 636 R CB -0.654 29.492 30.300 -0.256 0.000 0.865 636 R HN 0.580 nan 8.270 nan 0.000 0.447 637 F N 1.494 121.383 119.950 -0.102 0.000 2.250 637 F HA -0.057 4.470 4.527 0.000 0.000 0.301 637 F C 1.990 177.738 175.800 -0.088 0.000 1.077 637 F CA 0.280 58.206 58.000 -0.125 0.000 1.348 637 F CB -0.737 38.117 39.000 -0.242 0.000 1.040 637 F HN -0.062 nan 8.300 nan 0.000 0.509 638 L N 0.034 121.296 121.223 0.065 0.000 2.017 638 L HA -0.229 4.111 4.340 0.000 0.000 0.208 638 L C 1.811 178.695 176.870 0.024 0.000 1.073 638 L CA 1.325 56.187 54.840 0.037 0.000 0.745 638 L CB -0.633 41.436 42.059 0.016 0.000 0.894 638 L HN 0.135 nan 8.230 nan 0.000 0.432 639 N N -0.019 118.690 118.700 0.014 0.000 2.515 639 N HA -0.094 4.646 4.740 0.000 0.000 0.191 639 N C 0.969 176.492 175.510 0.022 0.000 1.182 639 N CA 0.519 53.575 53.050 0.011 0.000 0.879 639 N CB -0.036 38.453 38.487 0.002 0.000 0.984 639 N HN 0.530 nan 8.380 nan 0.000 0.453 640 E N 0.267 120.492 120.200 0.041 0.000 2.474 640 E HA 0.187 4.537 4.350 0.000 0.000 0.194 640 E C 0.201 176.814 176.600 0.021 0.000 1.041 640 E CA -0.013 56.415 56.400 0.046 0.000 0.874 640 E CB 0.744 30.499 29.700 0.092 0.000 0.914 640 E HN 0.322 nan 8.360 nan 0.000 0.498 641 I N 2.788 123.361 120.570 0.005 0.000 2.342 641 I HA 0.139 4.309 4.170 0.000 0.000 0.291 641 I C -2.263 173.819 176.117 -0.060 0.000 1.010 641 I CA -2.477 58.806 61.300 -0.029 0.000 1.308 641 I CB 0.957 38.937 38.000 -0.034 0.000 1.400 641 I HN -0.322 nan 8.210 nan 0.000 0.488 642 P HA -0.104 nan 4.420 nan 0.000 0.251 642 P C 0.603 177.780 177.300 -0.206 0.000 1.154 642 P CA 0.241 63.250 63.100 -0.153 0.000 0.805 642 P CB 0.584 32.114 31.700 -0.283 0.000 0.759 643 A N 4.600 127.389 122.820 -0.051 0.000 2.023 643 A HA -0.273 4.047 4.320 0.000 0.000 0.223 643 A C 1.866 179.440 177.584 -0.017 0.000 1.180 643 A CA 2.073 54.101 52.037 -0.016 0.000 0.659 643 A CB -1.367 17.655 19.000 0.036 0.000 0.817 643 A HN 0.758 nan 8.150 nan 0.000 0.466 644 H N -1.651 117.423 119.070 0.007 0.000 2.546 644 H HA 0.157 4.713 4.556 0.000 0.000 0.277 644 H C 1.682 177.013 175.328 0.005 0.000 1.004 644 H CA 1.079 57.131 56.048 0.006 0.000 1.231 644 H CB -0.406 29.359 29.762 0.005 0.000 1.382 644 H HN 0.460 nan 8.280 nan 0.000 0.580 645 L N 0.612 121.588 121.223 -0.412 0.000 2.341 645 L HA 0.133 4.473 4.340 0.000 0.000 0.214 645 L C 0.747 177.556 176.870 -0.101 0.000 1.115 645 L CA 0.191 54.881 54.840 -0.249 0.000 0.820 645 L CB 0.183 42.066 42.059 -0.292 0.000 0.944 645 L HN 0.098 nan 8.230 nan 0.000 0.452 646 L N -0.065 121.110 121.223 -0.079 0.000 2.334 646 L HA 0.277 4.617 4.340 0.000 0.000 0.277 646 L C 0.080 176.947 176.870 -0.006 0.000 1.075 646 L CA 0.008 54.828 54.840 -0.033 0.000 0.804 646 L CB 1.230 43.274 42.059 -0.026 0.000 1.174 646 L HN -0.039 nan 8.230 nan 0.000 0.438 647 E N 1.997 122.198 120.200 0.002 0.000 2.255 647 E HA 0.210 4.560 4.350 0.000 0.000 0.256 647 E C -0.980 175.629 176.600 0.016 0.000 0.887 647 E CA -0.485 55.923 56.400 0.012 0.000 0.782 647 E CB 1.727 31.435 29.700 0.013 0.000 1.214 647 E HN 0.506 nan 8.360 nan 0.000 0.417 648 T N 2.161 116.726 114.554 0.018 0.000 2.855 648 T HA 0.131 4.481 4.350 0.000 0.000 0.314 648 T C 1.105 175.819 174.700 0.024 0.000 1.077 648 T CA 0.753 62.866 62.100 0.021 0.000 1.095 648 T CB 0.890 69.769 68.868 0.020 0.000 0.987 648 T HN 0.618 nan 8.240 nan 0.000 0.546 649 A N 2.480 125.317 122.820 0.028 0.000 2.072 649 A HA 0.406 4.726 4.320 0.000 0.000 0.216 649 A C 1.006 178.605 177.584 0.025 0.000 1.156 649 A CA 0.640 52.695 52.037 0.031 0.000 0.701 649 A CB -0.377 18.646 19.000 0.038 0.000 0.816 649 A HN 0.929 nan 8.150 nan 0.000 0.458 650 S N 0.000 115.713 115.700 0.022 0.000 2.498 650 S HA 0.000 4.470 4.470 0.000 0.000 0.327 650 S CA 0.000 58.211 58.200 0.018 0.000 1.107 650 S CB 0.000 63.210 63.200 0.017 0.000 0.593 650 S HN 0.000 nan 8.310 nan 0.000 0.517