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 3dxe_1_A DATA FIRST_RESID 543 DATA SEQUENCE FQVYYLGNVP VAKPVGVDVI NGALESVLSS SSREQWTPSH VSVAPATLTI DATA SEQUENCE LHQQTEAVLG ECRVRFLSFL AVGRDVHTFA FIMAAGPASF CCHMFWCEPN DATA SEQUENCE AASLSEAVQA ACMLRYQKCL DARS 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 543 F HA 0.000 nan 4.527 nan 0.000 0.279 543 F C 0.000 175.824 175.800 0.039 0.000 0.967 543 F CA 0.000 58.030 58.000 0.051 0.000 1.383 543 F CB 0.000 39.057 39.000 0.095 0.000 1.145 544 Q N 0.821 120.797 119.800 0.294 0.000 2.295 544 Q HA 0.655 4.993 4.340 -0.003 0.000 0.268 544 Q C -1.906 174.124 176.000 0.050 0.000 1.010 544 Q CA -0.282 55.563 55.803 0.069 0.000 0.856 544 Q CB 2.412 31.129 28.738 -0.034 0.000 1.349 544 Q HN 0.227 nan 8.270 nan 0.000 0.412 545 V N 4.166 124.042 119.914 -0.062 0.000 2.547 545 V HA 0.591 4.709 4.120 -0.003 0.000 0.299 545 V C -1.090 174.921 176.094 -0.137 0.000 1.040 545 V CA -0.563 61.778 62.300 0.067 0.000 0.913 545 V CB 1.414 33.312 31.823 0.124 0.000 0.992 545 V HN 0.736 nan 8.190 nan 0.000 0.449 546 Y N 2.456 122.988 120.300 0.387 0.000 2.376 546 Y HA 0.464 5.012 4.550 -0.004 0.000 0.340 546 Y C -0.490 175.615 175.900 0.341 0.000 0.965 546 Y CA -0.797 57.504 58.100 0.334 0.000 1.078 546 Y CB 1.477 40.143 38.460 0.344 0.000 1.193 546 Y HN 0.604 nan 8.280 nan 0.000 0.452 547 Y N 4.118 124.548 120.300 0.216 0.000 2.393 547 Y HA 0.235 4.783 4.550 -0.003 0.000 0.338 547 Y C 0.307 176.122 175.900 -0.141 0.000 1.029 547 Y CA -0.863 57.196 58.100 -0.069 0.000 1.239 547 Y CB 0.649 39.085 38.460 -0.039 0.000 1.170 547 Y HN 0.727 nan 8.280 nan 0.000 0.515 548 L N 5.289 126.177 121.223 -0.558 0.000 2.529 548 L HA 0.301 4.639 4.340 -0.003 0.000 0.223 548 L C 1.238 177.679 176.870 -0.715 0.000 1.113 548 L CA 0.554 55.053 54.840 -0.569 0.000 0.861 548 L CB -0.649 41.101 42.059 -0.516 0.000 1.012 548 L HN 0.971 nan 8.230 nan 0.000 0.461 549 G N 1.235 109.198 108.800 -1.396 0.000 2.526 549 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.250 549 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.250 549 G C -1.111 173.303 174.900 -0.810 0.000 1.289 549 G CA -0.265 44.135 45.100 -1.168 0.000 0.947 549 G HN 0.485 nan 8.290 nan 0.000 0.517 550 N N -1.763 116.634 118.700 -0.504 0.000 2.284 550 N HA 0.821 5.559 4.740 -0.003 0.000 0.289 550 N C -0.551 174.769 175.510 -0.316 0.000 1.179 550 N CA -0.198 52.562 53.050 -0.483 0.000 0.774 550 N CB 2.536 40.589 38.487 -0.724 0.000 1.548 550 N HN 1.936 nan 8.380 nan 0.000 0.473 551 V N -3.760 115.992 119.914 -0.270 0.000 3.049 551 V HA 0.775 4.893 4.120 -0.003 0.000 0.309 551 V C -2.968 173.054 176.094 -0.120 0.000 1.148 551 V CA -2.222 59.980 62.300 -0.164 0.000 0.990 551 V CB 1.744 33.489 31.823 -0.130 0.000 1.039 551 V HN 0.627 nan 8.190 nan 0.000 0.430 552 P HA 0.471 nan 4.420 nan 0.000 0.271 552 P C -0.523 176.776 177.300 -0.001 0.000 1.218 552 P CA -0.045 63.040 63.100 -0.026 0.000 0.780 552 P CB 1.120 32.809 31.700 -0.019 0.000 0.901 553 V N -1.290 118.657 119.914 0.054 0.000 3.074 553 V HA 0.804 4.923 4.120 -0.003 0.000 0.314 553 V C 0.779 176.950 176.094 0.129 0.000 1.117 553 V CA -0.547 61.788 62.300 0.059 0.000 1.014 553 V CB 1.329 33.170 31.823 0.030 0.000 1.057 553 V HN 0.450 nan 8.190 nan 0.000 0.438 554 A N 0.838 123.703 122.820 0.075 0.000 2.132 554 A HA 0.372 4.690 4.320 -0.003 0.000 0.213 554 A C 0.908 178.544 177.584 0.086 0.000 1.154 554 A CA 0.626 52.724 52.037 0.101 0.000 0.753 554 A CB -0.152 18.870 19.000 0.037 0.000 0.826 554 A HN 0.835 nan 8.150 nan 0.000 0.469 555 K N -0.974 119.364 120.400 -0.105 0.000 2.435 555 K HA 0.359 4.677 4.320 -0.003 0.000 0.251 555 K C -2.431 173.718 176.600 -0.753 0.000 0.954 555 K CA -1.877 54.175 56.287 -0.392 0.000 0.820 555 K CB 2.343 34.681 32.500 -0.270 0.000 1.292 555 K HN -0.190 nan 8.250 nan 0.000 0.436 556 P HA -0.056 nan 4.420 nan 0.000 0.231 556 P C 0.220 177.301 177.300 -0.365 0.000 1.168 556 P CA 0.621 63.208 63.100 -0.855 0.000 0.779 556 P CB 0.205 31.460 31.700 -0.743 0.000 0.844 557 V N -5.015 114.621 119.914 -0.462 0.000 3.078 557 V HA 0.960 5.078 4.120 -0.003 0.000 0.311 557 V C -0.656 174.872 176.094 -0.942 0.000 1.138 557 V CA -0.544 61.298 62.300 -0.762 0.000 1.007 557 V CB 1.425 32.926 31.823 -0.536 0.000 1.045 557 V HN 0.268 nan 8.190 nan 0.000 0.432 558 G N 0.919 108.679 108.800 -1.732 0.000 2.957 558 G HA2 0.291 4.249 3.960 -0.003 0.000 0.636 558 G HA3 0.291 4.249 3.960 -0.003 0.000 0.636 558 G C -0.121 174.536 174.900 -0.405 0.000 1.401 558 G CA 0.271 44.867 45.100 -0.840 0.000 0.941 558 G HN 2.155 nan 8.290 nan 0.000 0.610 559 V N -0.149 119.744 119.914 -0.036 0.000 2.490 559 V HA -0.079 4.039 4.120 -0.003 0.000 0.250 559 V C 2.478 178.607 176.094 0.058 0.000 1.061 559 V CA 2.590 64.994 62.300 0.173 0.000 1.064 559 V CB -0.446 31.493 31.823 0.193 0.000 0.670 559 V HN 0.896 nan 8.190 nan 0.000 0.461 560 D N 1.116 121.508 120.400 -0.015 0.000 2.144 560 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 560 D C 2.072 178.355 176.300 -0.028 0.000 0.984 560 D CA 1.834 55.821 54.000 -0.022 0.000 0.834 560 D CB -0.649 40.126 40.800 -0.042 0.000 0.955 560 D HN 0.452 nan 8.370 nan 0.000 0.465 561 V N 1.543 121.419 119.914 -0.064 0.000 2.307 561 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 561 V C 2.756 178.842 176.094 -0.013 0.000 1.045 561 V CA 1.768 64.031 62.300 -0.060 0.000 1.024 561 V CB -0.634 31.116 31.823 -0.121 0.000 0.651 561 V HN 0.303 nan 8.190 nan 0.000 0.449 562 I N -1.065 119.526 120.570 0.035 0.000 2.439 562 I HA -0.078 4.090 4.170 -0.003 0.000 0.251 562 I C 2.003 178.138 176.117 0.031 0.000 1.139 562 I CA 1.669 63.002 61.300 0.054 0.000 1.438 562 I CB -0.782 37.298 38.000 0.133 0.000 1.085 562 I HN 0.131 nan 8.210 nan 0.000 0.427 563 N N 1.789 120.512 118.700 0.039 0.000 2.270 563 N HA -0.042 4.696 4.740 -0.003 0.000 0.181 563 N C 1.969 177.490 175.510 0.017 0.000 1.016 563 N CA 1.471 54.541 53.050 0.034 0.000 0.870 563 N CB -0.424 38.088 38.487 0.041 0.000 0.979 563 N HN 0.616 nan 8.380 nan 0.000 0.431 564 G N 0.986 109.789 108.800 0.005 0.000 2.446 564 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 564 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 564 G C 1.678 176.570 174.900 -0.014 0.000 1.168 564 G CA 1.184 46.281 45.100 -0.005 0.000 0.771 564 G HN 0.407 nan 8.290 nan 0.000 0.551 565 A N 0.494 123.299 122.820 -0.024 0.000 1.908 565 A HA 0.058 4.376 4.320 -0.003 0.000 0.218 565 A C 2.474 180.028 177.584 -0.050 0.000 1.181 565 A CA 1.427 53.436 52.037 -0.046 0.000 0.627 565 A CB -0.455 18.507 19.000 -0.063 0.000 0.818 565 A HN 0.360 nan 8.150 nan 0.000 0.445 566 L N -0.821 120.385 121.223 -0.029 0.000 2.017 566 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 566 L C 2.646 179.520 176.870 0.007 0.000 1.073 566 L CA 1.739 56.571 54.840 -0.015 0.000 0.745 566 L CB -0.626 41.447 42.059 0.022 0.000 0.894 566 L HN 0.473 nan 8.230 nan 0.000 0.432 567 E N -0.237 119.974 120.200 0.018 0.000 2.070 567 E HA -0.220 4.128 4.350 -0.003 0.000 0.197 567 E C 2.253 178.857 176.600 0.007 0.000 1.004 567 E CA 1.741 58.155 56.400 0.024 0.000 0.805 567 E CB -0.102 29.613 29.700 0.024 0.000 0.744 567 E HN 0.431 nan 8.360 nan 0.000 0.451 568 S N 0.615 116.308 115.700 -0.012 0.000 2.353 568 S HA -0.166 4.302 4.470 -0.003 0.000 0.222 568 S C 2.193 176.777 174.600 -0.028 0.000 1.035 568 S CA 1.090 59.277 58.200 -0.022 0.000 1.025 568 S CB -0.503 62.676 63.200 -0.034 0.000 0.902 568 S HN 0.122 nan 8.310 nan 0.000 0.440 569 V N 2.232 122.117 119.914 -0.048 0.000 2.343 569 V HA -0.105 4.013 4.120 -0.003 0.000 0.247 569 V C 2.064 178.145 176.094 -0.020 0.000 1.051 569 V CA 1.476 63.737 62.300 -0.065 0.000 1.036 569 V CB -0.569 31.173 31.823 -0.135 0.000 0.654 569 V HN 0.445 nan 8.190 nan 0.000 0.451 570 L N 0.619 121.844 121.223 0.003 0.000 2.079 570 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 570 L C 2.756 179.663 176.870 0.061 0.000 1.081 570 L CA 2.009 56.888 54.840 0.065 0.000 0.752 570 L CB -0.821 41.294 42.059 0.092 0.000 0.896 570 L HN 0.593 nan 8.230 nan 0.000 0.433 571 S N -0.908 114.810 115.700 0.029 0.000 2.399 571 S HA -0.142 4.326 4.470 -0.003 0.000 0.231 571 S C 1.774 176.378 174.600 0.007 0.000 1.022 571 S CA 1.134 59.343 58.200 0.015 0.000 0.983 571 S CB -0.390 62.814 63.200 0.006 0.000 0.803 571 S HN 0.511 nan 8.310 nan 0.000 0.480 572 S N 0.603 116.307 115.700 0.007 0.000 2.568 572 S HA 0.454 4.922 4.470 -0.003 0.000 0.232 572 S C 0.320 174.924 174.600 0.007 0.000 0.975 572 S CA -0.129 58.069 58.200 -0.003 0.000 0.949 572 S CB -0.145 63.046 63.200 -0.014 0.000 0.829 572 S HN 0.721 nan 8.310 nan 0.000 0.479 573 S N 0.867 116.588 115.700 0.036 0.000 2.588 573 S HA 0.816 5.284 4.470 -0.003 0.000 0.275 573 S C -0.535 174.074 174.600 0.015 0.000 1.130 573 S CA -0.497 57.738 58.200 0.058 0.000 0.855 573 S CB 1.618 64.912 63.200 0.157 0.000 1.116 573 S HN 0.561 nan 8.310 nan 0.000 0.472 574 S N 0.507 116.145 115.700 -0.103 0.000 2.621 574 S HA 0.527 4.995 4.470 -0.003 0.000 0.302 574 S C 0.803 174.980 174.600 -0.705 0.000 1.093 574 S CA -1.173 56.848 58.200 -0.298 0.000 1.017 574 S CB 1.364 64.415 63.200 -0.248 0.000 1.077 574 S HN 0.758 nan 8.310 nan 0.000 0.517 575 R N 0.797 120.623 120.500 -1.123 0.000 2.159 575 R HA -0.112 4.226 4.340 -0.003 0.000 0.237 575 R C 1.713 177.363 176.300 -1.083 0.000 1.131 575 R CA 1.607 56.548 56.100 -1.932 0.000 0.982 575 R CB -0.390 28.921 30.300 -1.648 0.000 0.868 575 R HN 0.772 nan 8.270 nan 0.000 0.453 576 E N 0.803 120.645 120.200 -0.598 0.000 2.204 576 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 576 E C 1.769 178.256 176.600 -0.188 0.000 0.990 576 E CA 0.997 57.208 56.400 -0.315 0.000 0.821 576 E CB 0.116 29.688 29.700 -0.214 0.000 0.750 576 E HN 0.453 nan 8.360 nan 0.000 0.477 577 Q N -0.691 118.994 119.800 -0.192 0.000 2.389 577 Q HA -0.060 4.278 4.340 -0.003 0.000 0.204 577 Q C -0.209 175.883 176.000 0.154 0.000 0.944 577 Q CA 0.057 55.854 55.803 -0.010 0.000 0.908 577 Q CB 0.176 28.920 28.738 0.010 0.000 1.002 577 Q HN 0.184 nan 8.270 nan 0.000 0.493 578 W N 2.057 123.313 121.300 -0.074 0.000 2.251 578 W HA 0.091 4.751 4.660 -0.001 0.000 0.327 578 W C 0.074 176.686 176.519 0.156 0.000 1.361 578 W CA -0.571 56.768 57.345 -0.010 0.000 1.234 578 W CB -0.066 29.306 29.460 -0.146 0.000 1.212 578 W HN -0.207 nan 8.180 nan 0.000 0.557 579 T N 6.624 121.409 114.554 0.385 0.000 2.739 579 T HA 0.168 4.516 4.350 -0.003 0.000 0.298 579 T C -2.111 172.725 174.700 0.225 0.000 0.929 579 T CA -1.239 61.005 62.100 0.240 0.000 1.014 579 T CB 0.416 69.382 68.868 0.163 0.000 0.914 579 T HN 0.011 nan 8.240 nan 0.000 0.509 580 P HA 0.184 nan 4.420 nan 0.000 0.265 580 P C -0.337 176.874 177.300 -0.149 0.000 1.193 580 P CA -0.025 63.016 63.100 -0.099 0.000 0.765 580 P CB 0.634 32.314 31.700 -0.033 0.000 0.823 581 S N 1.771 117.431 115.700 -0.068 0.000 2.661 581 S HA 0.700 5.168 4.470 -0.003 0.000 0.268 581 S C -1.213 173.483 174.600 0.160 0.000 1.162 581 S CA -0.834 57.398 58.200 0.054 0.000 0.817 581 S CB 1.499 64.734 63.200 0.059 0.000 1.141 581 S HN 0.792 nan 8.310 nan 0.000 0.477 582 H N -2.072 117.007 119.070 0.015 0.000 2.980 582 H HA 0.834 5.388 4.556 -0.003 0.000 0.367 582 H C -1.633 173.692 175.328 -0.005 0.000 1.206 582 H CA -1.381 54.667 56.048 -0.000 0.000 1.126 582 H CB 1.435 31.190 29.762 -0.011 0.000 1.838 582 H HN 0.538 nan 8.280 nan 0.000 0.552 583 V N 1.784 121.621 119.914 -0.127 0.000 2.384 583 V HA 0.302 4.420 4.120 -0.003 0.000 0.287 583 V C 0.187 176.194 176.094 -0.146 0.000 1.020 583 V CA -0.719 61.470 62.300 -0.186 0.000 0.850 583 V CB 1.239 32.938 31.823 -0.207 0.000 0.987 583 V HN 0.867 nan 8.190 nan 0.000 0.436 584 S N 4.799 120.397 115.700 -0.170 0.000 2.416 584 S HA 0.458 4.926 4.470 -0.003 0.000 0.287 584 S C -0.434 174.110 174.600 -0.094 0.000 1.139 584 S CA -0.421 57.723 58.200 -0.093 0.000 1.058 584 S CB 0.381 63.531 63.200 -0.083 0.000 0.967 584 S HN 0.510 nan 8.310 nan 0.000 0.495 585 V N 5.030 124.892 119.914 -0.087 0.000 2.370 585 V HA 0.797 4.915 4.120 -0.003 0.000 0.279 585 V C 0.415 176.462 176.094 -0.079 0.000 1.029 585 V CA -0.435 61.802 62.300 -0.105 0.000 0.870 585 V CB 0.726 32.473 31.823 -0.128 0.000 0.984 585 V HN 0.998 nan 8.190 nan 0.000 0.451 586 A N 5.962 128.737 122.820 -0.076 0.000 2.454 586 A HA 0.869 5.187 4.320 -0.003 0.000 0.302 586 A C -2.253 175.296 177.584 -0.058 0.000 1.079 586 A CA -1.689 50.314 52.037 -0.057 0.000 0.731 586 A CB 1.767 20.742 19.000 -0.041 0.000 1.299 586 A HN 0.557 nan 8.150 nan 0.000 0.413 587 P HA -0.172 nan 4.420 nan 0.000 0.217 587 P C 1.489 178.767 177.300 -0.036 0.000 1.148 587 P CA 2.367 65.443 63.100 -0.041 0.000 0.828 587 P CB 0.231 31.913 31.700 -0.031 0.000 0.783 588 A N -1.164 121.639 122.820 -0.029 0.000 1.874 588 A HA 0.067 4.385 4.320 -0.003 0.000 0.214 588 A C 1.194 178.769 177.584 -0.015 0.000 1.189 588 A CA 1.828 53.855 52.037 -0.016 0.000 0.615 588 A CB -0.983 18.014 19.000 -0.006 0.000 0.830 588 A HN 0.343 nan 8.150 nan 0.000 0.443 589 T N -3.051 111.485 114.554 -0.030 0.000 2.900 589 T HA 0.641 4.989 4.350 -0.003 0.000 0.303 589 T C -0.956 173.700 174.700 -0.074 0.000 1.142 589 T CA -0.728 61.351 62.100 -0.035 0.000 1.007 589 T CB 1.202 70.062 68.868 -0.013 0.000 1.156 589 T HN 0.168 nan 8.240 nan 0.000 0.490 590 L N 1.948 123.112 121.223 -0.098 0.000 2.296 590 L HA 0.617 4.955 4.340 -0.003 0.000 0.286 590 L C -0.169 176.656 176.870 -0.075 0.000 1.023 590 L CA -0.835 53.930 54.840 -0.125 0.000 0.812 590 L CB 1.889 43.808 42.059 -0.233 0.000 1.223 590 L HN 0.793 nan 8.230 nan 0.000 0.421 591 T N 3.844 118.350 114.554 -0.079 0.000 2.770 591 T HA 0.553 4.901 4.350 -0.003 0.000 0.283 591 T C 0.010 174.645 174.700 -0.108 0.000 0.988 591 T CA -0.336 61.721 62.100 -0.072 0.000 0.957 591 T CB 1.087 69.918 68.868 -0.063 0.000 0.930 591 T HN 0.271 nan 8.240 nan 0.000 0.443 592 I N 4.168 124.685 120.570 -0.089 0.000 2.352 592 I HA 0.363 4.531 4.170 -0.003 0.000 0.290 592 I C -0.367 175.671 176.117 -0.131 0.000 1.036 592 I CA -0.468 60.757 61.300 -0.125 0.000 1.336 592 I CB 0.506 38.377 38.000 -0.214 0.000 1.407 592 I HN 0.348 nan 8.210 nan 0.000 0.497 593 L N 5.669 126.783 121.223 -0.182 0.000 2.362 593 L HA 0.413 4.751 4.340 -0.003 0.000 0.275 593 L C 0.177 177.067 176.870 0.035 0.000 0.998 593 L CA -0.865 53.911 54.840 -0.107 0.000 0.820 593 L CB 1.487 43.387 42.059 -0.266 0.000 1.270 593 L HN 0.533 nan 8.230 nan 0.000 0.415 594 H N 2.948 122.055 119.070 0.061 0.000 3.001 594 H HA -0.060 4.493 4.556 -0.004 0.000 0.334 594 H C 0.770 176.197 175.328 0.166 0.000 1.034 594 H CA 0.881 57.000 56.048 0.118 0.000 1.420 594 H CB 1.162 30.986 29.762 0.103 0.000 1.405 594 H HN 0.780 nan 8.280 nan 0.000 0.593 595 Q N 3.090 123.051 119.800 0.267 0.000 1.991 595 Q HA -0.352 3.986 4.340 -0.003 0.000 0.213 595 Q C 1.709 177.849 176.000 0.233 0.000 1.022 595 Q CA 2.727 58.678 55.803 0.246 0.000 0.877 595 Q CB 0.048 28.866 28.738 0.134 0.000 0.970 595 Q HN 0.741 nan 8.270 nan 0.000 0.414 596 Q N -0.658 119.299 119.800 0.262 0.000 2.200 596 Q HA -0.039 4.299 4.340 -0.003 0.000 0.197 596 Q C 1.931 177.995 176.000 0.108 0.000 0.953 596 Q CA 2.110 57.994 55.803 0.135 0.000 0.851 596 Q CB -0.272 28.527 28.738 0.102 0.000 0.938 596 Q HN 0.565 nan 8.270 nan 0.000 0.488 597 T N -1.768 112.843 114.554 0.095 0.000 2.995 597 T HA -0.014 4.334 4.350 -0.003 0.000 0.269 597 T C 0.172 174.920 174.700 0.080 0.000 1.091 597 T CA 0.839 62.962 62.100 0.039 0.000 1.128 597 T CB -0.158 68.673 68.868 -0.062 0.000 0.891 597 T HN 0.438 nan 8.240 nan 0.000 0.492 598 E N 0.147 120.438 120.200 0.152 0.000 2.971 598 E HA -0.181 4.167 4.350 -0.003 0.000 0.278 598 E C 0.383 177.049 176.600 0.110 0.000 1.009 598 E CA 0.761 57.255 56.400 0.158 0.000 0.862 598 E CB -2.522 27.260 29.700 0.136 0.000 1.436 598 E HN 0.935 nan 8.360 nan 0.000 0.434 599 A N 0.575 123.462 122.820 0.112 0.000 2.498 599 A HA 0.315 4.633 4.320 -0.003 0.000 0.239 599 A C 0.781 178.420 177.584 0.092 0.000 1.068 599 A CA -0.002 52.087 52.037 0.086 0.000 0.766 599 A CB 0.621 19.660 19.000 0.066 0.000 1.003 599 A HN 0.079 nan 8.150 nan 0.000 0.497 600 V N 4.477 124.426 119.914 0.060 0.000 2.439 600 V HA 0.047 4.165 4.120 -0.003 0.000 0.271 600 V C 1.091 177.219 176.094 0.057 0.000 1.040 600 V CA 0.365 62.688 62.300 0.039 0.000 1.002 600 V CB 0.440 32.279 31.823 0.027 0.000 1.000 600 V HN 0.824 nan 8.190 nan 0.000 0.477 601 L N 4.244 125.490 121.223 0.039 0.000 2.463 601 L HA 0.509 4.847 4.340 -0.003 0.000 0.219 601 L C 1.039 177.936 176.870 0.045 0.000 1.088 601 L CA 0.636 55.513 54.840 0.061 0.000 0.849 601 L CB 0.107 42.194 42.059 0.047 0.000 1.012 601 L HN 0.786 nan 8.230 nan 0.000 0.468 602 G N -0.113 108.684 108.800 -0.005 0.000 2.547 602 G HA2 0.435 4.393 3.960 -0.003 0.000 0.291 602 G HA3 0.435 4.393 3.960 -0.003 0.000 0.291 602 G C -2.023 172.879 174.900 0.004 0.000 1.471 602 G CA -0.349 44.770 45.100 0.031 0.000 0.798 602 G HN -0.107 nan 8.290 nan 0.000 0.504 603 E N -0.683 119.531 120.200 0.024 0.000 2.290 603 E HA 0.579 4.928 4.350 -0.003 0.000 0.274 603 E C -1.305 175.314 176.600 0.031 0.000 0.889 603 E CA -0.660 55.748 56.400 0.013 0.000 0.760 603 E CB 1.849 31.558 29.700 0.015 0.000 1.206 603 E HN 0.595 nan 8.360 nan 0.000 0.419 604 C N 3.778 123.092 119.300 0.023 0.000 2.441 604 C HA 0.516 4.974 4.460 -0.003 0.000 0.318 604 C C -0.189 174.833 174.990 0.052 0.000 1.222 604 C CA -0.826 58.228 59.018 0.061 0.000 1.474 604 C CB 0.884 28.675 27.740 0.085 0.000 2.125 604 C HN 0.762 nan 8.230 nan 0.000 0.479 605 R N 1.920 122.495 120.500 0.125 0.000 2.347 605 R HA 0.258 4.596 4.340 -0.003 0.000 0.304 605 R C 0.947 177.317 176.300 0.117 0.000 1.072 605 R CA -0.288 55.897 56.100 0.143 0.000 0.980 605 R CB 0.747 31.216 30.300 0.282 0.000 0.986 605 R HN 0.666 nan 8.270 nan 0.000 0.448 606 V N 4.349 124.274 119.914 0.019 0.000 2.392 606 V HA -0.296 3.822 4.120 -0.003 0.000 0.249 606 V C 2.503 178.575 176.094 -0.038 0.000 1.059 606 V CA 2.185 64.465 62.300 -0.032 0.000 1.051 606 V CB -0.709 31.080 31.823 -0.058 0.000 0.658 606 V HN 0.785 nan 8.190 nan 0.000 0.455 607 R N -0.093 120.352 120.500 -0.092 0.000 2.193 607 R HA -0.151 4.187 4.340 -0.003 0.000 0.229 607 R C 1.596 177.622 176.300 -0.456 0.000 1.110 607 R CA 1.973 57.904 56.100 -0.282 0.000 0.988 607 R CB -0.434 29.626 30.300 -0.401 0.000 0.871 607 R HN 0.462 nan 8.270 nan 0.000 0.458 608 F N 0.857 120.852 119.950 0.074 0.000 2.664 608 F HA 0.310 4.835 4.527 -0.003 0.000 0.303 608 F C 0.566 176.456 175.800 0.149 0.000 1.092 608 F CA -0.681 57.385 58.000 0.110 0.000 1.305 608 F CB 0.383 39.445 39.000 0.104 0.000 1.054 608 F HN -0.073 nan 8.300 nan 0.000 0.565 609 L N 1.042 122.396 121.223 0.217 0.000 2.369 609 L HA 0.132 4.470 4.340 -0.003 0.000 0.279 609 L C 1.360 178.347 176.870 0.195 0.000 1.108 609 L CA 0.019 54.990 54.840 0.219 0.000 0.852 609 L CB 0.726 42.834 42.059 0.082 0.000 1.169 609 L HN 0.213 nan 8.230 nan 0.000 0.452 610 S N 4.794 120.648 115.700 0.256 0.000 2.439 610 S HA 0.137 4.605 4.470 -0.003 0.000 0.224 610 S C 0.106 174.864 174.600 0.263 0.000 1.029 610 S CA -0.101 58.227 58.200 0.213 0.000 0.946 610 S CB 0.102 63.417 63.200 0.192 0.000 0.797 610 S HN 0.519 nan 8.310 nan 0.000 0.504 611 F N 1.071 121.075 119.950 0.090 0.000 2.678 611 F HA 0.635 5.160 4.527 -0.003 0.000 0.308 611 F C -2.189 173.679 175.800 0.114 0.000 1.118 611 F CA -1.638 56.401 58.000 0.064 0.000 0.959 611 F CB 1.608 40.618 39.000 0.018 0.000 1.305 611 F HN 0.157 nan 8.300 nan 0.000 0.443 612 L N 2.173 123.002 121.223 -0.657 0.000 2.469 612 L HA 1.117 5.455 4.340 -0.003 0.000 0.256 612 L C -1.484 174.984 176.870 -0.671 0.000 1.006 612 L CA -0.871 53.723 54.840 -0.410 0.000 0.832 612 L CB 1.621 43.685 42.059 0.009 0.000 1.421 612 L HN 1.018 nan 8.230 nan 0.000 0.410 613 A N 0.437 123.102 122.820 -0.257 0.000 2.597 613 A HA 0.752 5.070 4.320 -0.003 0.000 0.292 613 A C -1.506 176.148 177.584 0.116 0.000 1.057 613 A CA -0.605 51.371 52.037 -0.103 0.000 0.674 613 A CB 1.337 20.306 19.000 -0.053 0.000 1.278 613 A HN 0.767 nan 8.150 nan 0.000 0.416 614 V N 1.547 121.540 119.914 0.132 0.000 2.498 614 V HA 0.548 4.667 4.120 -0.003 0.000 0.279 614 V C 1.375 177.517 176.094 0.080 0.000 1.048 614 V CA 0.397 62.779 62.300 0.137 0.000 0.967 614 V CB 1.166 33.035 31.823 0.076 0.000 0.988 614 V HN 1.341 nan 8.190 nan 0.000 0.473 615 G N 3.785 112.628 108.800 0.072 0.000 2.684 615 G HA2 0.153 4.111 3.960 -0.003 0.000 0.255 615 G HA3 0.153 4.111 3.960 -0.003 0.000 0.255 615 G C 0.853 175.780 174.900 0.045 0.000 1.219 615 G CA -0.454 44.682 45.100 0.059 0.000 0.901 615 G HN 0.613 nan 8.290 nan 0.000 0.548 616 R N -0.301 120.230 120.500 0.052 0.000 2.115 616 R HA -0.029 4.309 4.340 -0.003 0.000 0.230 616 R C 0.676 177.003 176.300 0.045 0.000 1.111 616 R CA 0.433 56.561 56.100 0.046 0.000 0.976 616 R CB -0.374 29.957 30.300 0.051 0.000 0.870 616 R HN 0.582 nan 8.270 nan 0.000 0.445 617 D N 1.092 121.529 120.400 0.061 0.000 2.325 617 D HA -0.016 4.622 4.640 -0.003 0.000 0.251 617 D C 1.023 177.304 176.300 -0.032 0.000 1.196 617 D CA -0.043 53.994 54.000 0.061 0.000 0.866 617 D CB 1.593 42.481 40.800 0.147 0.000 1.101 617 D HN -0.248 nan 8.370 nan 0.000 0.476 618 V N 4.711 124.571 119.914 -0.090 0.000 2.794 618 V HA -0.262 3.856 4.120 -0.003 0.000 0.260 618 V C 1.288 177.169 176.094 -0.355 0.000 1.103 618 V CA 1.864 64.045 62.300 -0.199 0.000 1.125 618 V CB -0.720 30.972 31.823 -0.219 0.000 0.702 618 V HN 0.578 nan 8.190 nan 0.000 0.494 619 H N -0.351 118.465 119.070 -0.422 0.000 2.529 619 H HA 0.064 4.618 4.556 -0.003 0.000 0.277 619 H C 1.280 176.261 175.328 -0.578 0.000 0.999 619 H CA 0.854 56.452 56.048 -0.750 0.000 1.256 619 H CB -0.184 28.515 29.762 -1.771 0.000 1.402 619 H HN 0.588 nan 8.280 nan 0.000 0.566 620 T N -1.345 113.071 114.554 -0.230 0.000 2.856 620 T HA 0.322 4.670 4.350 -0.003 0.000 0.292 620 T C -0.513 174.281 174.700 0.157 0.000 0.980 620 T CA -0.734 61.359 62.100 -0.012 0.000 1.091 620 T CB 1.113 70.008 68.868 0.045 0.000 0.936 620 T HN 0.118 nan 8.240 nan 0.000 0.503 621 F N 1.726 121.739 119.950 0.105 0.000 2.565 621 F HA 0.751 5.276 4.527 -0.004 0.000 0.313 621 F C -1.002 174.965 175.800 0.279 0.000 1.091 621 F CA -1.136 56.959 58.000 0.158 0.000 0.915 621 F CB 1.584 40.663 39.000 0.132 0.000 1.208 621 F HN 1.046 nan 8.300 nan 0.000 0.453 622 A N 5.053 127.496 122.820 -0.628 0.000 2.549 622 A HA 0.781 5.099 4.320 -0.003 0.000 0.297 622 A C -2.011 175.217 177.584 -0.594 0.000 1.061 622 A CA -0.536 51.201 52.037 -0.499 0.000 0.690 622 A CB 0.996 19.891 19.000 -0.175 0.000 1.287 622 A HN 1.001 nan 8.150 nan 0.000 0.402 623 F N 0.006 119.755 119.950 -0.334 0.000 2.563 623 F HA 0.871 5.396 4.527 -0.003 0.000 0.316 623 F C -0.951 174.918 175.800 0.114 0.000 1.076 623 F CA -1.284 56.647 58.000 -0.115 0.000 0.921 623 F CB 1.174 40.140 39.000 -0.057 0.000 1.209 623 F HN 0.378 nan 8.300 nan 0.000 0.462 624 I N 4.497 125.277 120.570 0.349 0.000 2.359 624 I HA 0.330 4.498 4.170 -0.003 0.000 0.294 624 I C -0.477 175.899 176.117 0.433 0.000 0.987 624 I CA -0.692 60.793 61.300 0.309 0.000 1.225 624 I CB 1.586 39.735 38.000 0.249 0.000 1.366 624 I HN 0.496 nan 8.210 nan 0.000 0.466 625 M N 4.702 124.561 119.600 0.431 0.000 2.336 625 M HA 0.412 4.890 4.480 -0.003 0.000 0.342 625 M C -0.101 176.452 176.300 0.421 0.000 1.128 625 M CA -0.756 54.809 55.300 0.441 0.000 1.016 625 M CB 1.659 34.526 32.600 0.445 0.000 1.665 625 M HN 0.606 nan 8.290 nan 0.000 0.445 626 A N 2.582 125.661 122.820 0.432 0.000 2.539 626 A HA 0.556 4.874 4.320 -0.003 0.000 0.306 626 A C 1.085 178.738 177.584 0.116 0.000 1.392 626 A CA 0.031 52.281 52.037 0.356 0.000 1.060 626 A CB -0.327 18.948 19.000 0.458 0.000 1.134 626 A HN 0.980 nan 8.150 nan 0.000 0.542 627 A N 2.489 125.307 122.820 -0.003 0.000 2.016 627 A HA 0.473 4.791 4.320 -0.003 0.000 0.217 627 A C 1.215 178.705 177.584 -0.157 0.000 1.162 627 A CA 1.351 53.355 52.037 -0.056 0.000 0.662 627 A CB -0.083 18.899 19.000 -0.030 0.000 0.812 627 A HN 1.494 nan 8.150 nan 0.000 0.450 628 G N -2.920 105.755 108.800 -0.209 0.000 2.645 628 G HA2 0.458 4.416 3.960 -0.003 0.000 0.292 628 G HA3 0.458 4.416 3.960 -0.003 0.000 0.292 628 G C -2.438 172.330 174.900 -0.219 0.000 1.415 628 G CA -0.386 44.592 45.100 -0.203 0.000 0.785 628 G HN -0.154 nan 8.290 nan 0.000 0.483 629 P HA -0.041 nan 4.420 nan 0.000 0.216 629 P C 1.084 178.296 177.300 -0.147 0.000 1.154 629 P CA 2.362 65.422 63.100 -0.067 0.000 0.865 629 P CB 0.315 31.997 31.700 -0.029 0.000 0.789 630 A N -2.348 120.314 122.820 -0.264 0.000 2.643 630 A HA 0.455 4.773 4.320 -0.003 0.000 0.295 630 A C 0.291 177.525 177.584 -0.583 0.000 1.065 630 A CA 0.021 51.877 52.037 -0.301 0.000 0.986 630 A CB 0.058 19.007 19.000 -0.085 0.000 1.212 630 A HN 0.063 nan 8.150 nan 0.000 0.516 631 S N -0.089 115.039 115.700 -0.954 0.000 2.672 631 S HA 0.781 5.250 4.470 -0.003 0.000 0.291 631 S C -1.645 172.452 174.600 -0.839 0.000 1.145 631 S CA -0.312 57.473 58.200 -0.692 0.000 1.013 631 S CB 0.331 63.337 63.200 -0.323 0.000 1.017 631 S HN 0.229 nan 8.310 nan 0.000 0.487 632 F N 2.626 122.590 119.950 0.023 0.000 2.529 632 F HA 0.651 5.176 4.527 -0.003 0.000 0.320 632 F C 0.165 175.974 175.800 0.015 0.000 1.118 632 F CA -0.962 57.061 58.000 0.038 0.000 0.915 632 F CB 1.535 40.555 39.000 0.035 0.000 1.161 632 F HN 0.582 nan 8.300 nan 0.000 0.445 633 C N 3.327 122.743 119.300 0.193 0.000 2.482 633 C HA 0.746 5.204 4.460 -0.003 0.000 0.317 633 C C -0.705 174.289 174.990 0.007 0.000 1.197 633 C CA -0.886 58.159 59.018 0.045 0.000 1.432 633 C CB 0.112 27.864 27.740 0.020 0.000 2.062 633 C HN 1.039 nan 8.230 nan 0.000 0.471 634 C N 7.350 126.572 119.300 -0.130 0.000 2.281 634 C HA 0.605 5.064 4.460 -0.003 0.000 0.325 634 C C -0.245 174.501 174.990 -0.407 0.000 1.282 634 C CA -0.200 58.714 59.018 -0.175 0.000 1.640 634 C CB -0.503 27.171 27.740 -0.110 0.000 2.288 634 C HN 0.959 nan 8.230 nan 0.000 0.507 635 H N 5.923 124.706 119.070 -0.477 0.000 2.488 635 H HA 0.492 5.046 4.556 -0.003 0.000 0.322 635 H C -0.450 174.553 175.328 -0.542 0.000 1.078 635 H CA 0.022 55.739 56.048 -0.551 0.000 1.260 635 H CB 1.465 30.675 29.762 -0.920 0.000 1.425 635 H HN 0.623 nan 8.280 nan 0.000 0.471 636 M N 3.114 122.415 119.600 -0.499 0.000 2.518 636 M HA 0.428 4.906 4.480 -0.003 0.000 0.300 636 M C -1.376 174.579 176.300 -0.576 0.000 1.175 636 M CA -0.551 54.523 55.300 -0.377 0.000 0.890 636 M CB 2.266 34.697 32.600 -0.283 0.000 1.710 636 M HN 0.317 nan 8.290 nan 0.000 0.453 637 F N 0.618 120.629 119.950 0.103 0.000 2.613 637 F HA 0.541 5.066 4.527 -0.003 0.000 0.310 637 F C -1.255 174.653 175.800 0.181 0.000 1.085 637 F CA -0.742 57.386 58.000 0.214 0.000 0.945 637 F CB 1.668 40.888 39.000 0.368 0.000 1.298 637 F HN 0.539 nan 8.300 nan 0.000 0.455 638 W N 3.252 124.651 121.300 0.165 0.000 2.532 638 W HA 0.644 5.302 4.660 -0.002 0.000 0.321 638 W C -1.849 174.880 176.519 0.351 0.000 1.037 638 W CA -1.013 56.400 57.345 0.113 0.000 1.220 638 W CB 1.760 31.046 29.460 -0.291 0.000 1.361 638 W HN 0.466 nan 8.180 nan 0.000 0.468 639 C N 5.354 124.687 119.300 0.056 0.000 2.408 639 C HA 0.442 4.900 4.460 -0.003 0.000 0.321 639 C C -0.156 174.928 174.990 0.157 0.000 1.245 639 C CA -0.583 58.531 59.018 0.159 0.000 1.523 639 C CB 1.591 29.368 27.740 0.061 0.000 2.178 639 C HN 0.477 nan 8.230 nan 0.000 0.488 640 E N 3.379 123.778 120.200 0.331 0.000 2.183 640 E HA 0.304 4.652 4.350 -0.003 0.000 0.271 640 E C -1.794 175.051 176.600 0.409 0.000 0.919 640 E CA -1.616 55.028 56.400 0.407 0.000 0.781 640 E CB 1.997 31.945 29.700 0.414 0.000 1.140 640 E HN 0.411 nan 8.360 nan 0.000 0.402 641 P HA -0.094 nan 4.420 nan 0.000 0.225 641 P C -0.287 177.055 177.300 0.070 0.000 1.156 641 P CA 1.000 64.285 63.100 0.309 0.000 0.787 641 P CB 0.440 32.268 31.700 0.212 0.000 0.802 642 N N -2.557 116.129 118.700 -0.022 0.000 3.179 642 N HA 0.389 5.127 4.740 -0.003 0.000 0.250 642 N C -0.232 175.205 175.510 -0.122 0.000 1.507 642 N CA -0.511 52.416 53.050 -0.205 0.000 0.883 642 N CB -0.179 38.161 38.487 -0.245 0.000 1.435 642 N HN -0.223 nan 8.380 nan 0.000 0.532 643 A N -0.869 121.864 122.820 -0.146 0.000 2.251 643 A HA 0.560 4.878 4.320 -0.003 0.000 0.209 643 A C 1.792 179.281 177.584 -0.158 0.000 1.187 643 A CA 0.745 52.717 52.037 -0.109 0.000 0.823 643 A CB -1.166 17.826 19.000 -0.013 0.000 0.846 643 A HN 0.842 nan 8.150 nan 0.000 0.486 644 A N 0.930 123.669 122.820 -0.135 0.000 1.865 644 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 644 A C 2.561 180.045 177.584 -0.166 0.000 1.191 644 A CA 2.418 54.376 52.037 -0.133 0.000 0.623 644 A CB -1.077 17.862 19.000 -0.102 0.000 0.826 644 A HN 1.015 nan 8.150 nan 0.000 0.444 645 S N -0.504 115.104 115.700 -0.153 0.000 2.382 645 S HA -0.135 4.333 4.470 -0.003 0.000 0.228 645 S C 1.876 176.338 174.600 -0.229 0.000 1.027 645 S CA 1.498 59.604 58.200 -0.157 0.000 0.991 645 S CB -0.614 62.516 63.200 -0.116 0.000 0.823 645 S HN 0.472 nan 8.310 nan 0.000 0.469 646 L N 2.890 123.931 121.223 -0.304 0.000 2.044 646 L HA 0.016 4.354 4.340 -0.003 0.000 0.205 646 L C 2.658 179.091 176.870 -0.728 0.000 1.075 646 L CA 2.183 56.742 54.840 -0.469 0.000 0.747 646 L CB -1.228 40.527 42.059 -0.508 0.000 0.903 646 L HN 0.569 nan 8.230 nan 0.000 0.435 647 S N -1.126 114.080 115.700 -0.824 0.000 2.370 647 S HA -0.237 4.231 4.470 -0.003 0.000 0.226 647 S C 1.831 176.219 174.600 -0.354 0.000 1.033 647 S CA 1.419 59.149 58.200 -0.782 0.000 1.011 647 S CB -0.763 62.231 63.200 -0.342 0.000 0.852 647 S HN 0.625 nan 8.310 nan 0.000 0.457 648 E N 1.733 121.773 120.200 -0.266 0.000 2.106 648 E HA 0.060 4.408 4.350 -0.003 0.000 0.192 648 E C 2.452 178.951 176.600 -0.168 0.000 0.984 648 E CA 0.943 57.239 56.400 -0.173 0.000 0.806 648 E CB -0.471 29.148 29.700 -0.135 0.000 0.750 648 E HN 0.699 nan 8.360 nan 0.000 0.458 649 A N 0.749 123.446 122.820 -0.205 0.000 1.883 649 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 649 A C 2.479 179.957 177.584 -0.178 0.000 1.186 649 A CA 1.424 53.355 52.037 -0.178 0.000 0.624 649 A CB -0.751 18.134 19.000 -0.193 0.000 0.822 649 A HN 0.140 nan 8.150 nan 0.000 0.444 650 V N 0.161 119.935 119.914 -0.233 0.000 2.427 650 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 650 V C 2.714 178.738 176.094 -0.118 0.000 1.051 650 V CA 2.213 64.406 62.300 -0.180 0.000 1.048 650 V CB -0.849 30.894 31.823 -0.133 0.000 0.666 650 V HN 0.790 nan 8.190 nan 0.000 0.456 651 Q N 0.268 120.005 119.800 -0.105 0.000 2.096 651 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 651 Q C 2.250 178.207 176.000 -0.071 0.000 0.982 651 Q CA 2.098 57.855 55.803 -0.078 0.000 0.850 651 Q CB -0.282 28.411 28.738 -0.076 0.000 0.901 651 Q HN 0.617 nan 8.270 nan 0.000 0.422 652 A N 0.859 123.631 122.820 -0.080 0.000 1.902 652 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 652 A C 2.309 179.860 177.584 -0.055 0.000 1.181 652 A CA 1.741 53.741 52.037 -0.063 0.000 0.623 652 A CB -1.007 17.951 19.000 -0.071 0.000 0.818 652 A HN 0.588 nan 8.150 nan 0.000 0.443 653 A N -0.734 122.042 122.820 -0.073 0.000 1.883 653 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 653 A C 2.332 179.888 177.584 -0.046 0.000 1.186 653 A CA 1.799 53.796 52.037 -0.067 0.000 0.624 653 A CB -1.417 17.524 19.000 -0.098 0.000 0.822 653 A HN 0.633 nan 8.150 nan 0.000 0.444 654 C N -0.981 118.288 119.300 -0.051 0.000 2.413 654 C HA -0.155 4.303 4.460 -0.003 0.000 0.276 654 C C 2.881 177.881 174.990 0.017 0.000 1.248 654 C CA 1.470 60.471 59.018 -0.028 0.000 1.742 654 C CB -1.435 26.278 27.740 -0.045 0.000 2.017 654 C HN 0.654 nan 8.230 nan 0.000 0.481 655 M N 0.277 119.883 119.600 0.009 0.000 2.086 655 M HA -0.130 4.348 4.480 -0.003 0.000 0.261 655 M C 2.095 178.441 176.300 0.077 0.000 1.067 655 M CA 1.822 57.155 55.300 0.055 0.000 1.116 655 M CB -0.464 32.148 32.600 0.019 0.000 1.348 655 M HN 0.327 nan 8.290 nan 0.000 0.407 656 L N -0.858 120.380 121.223 0.025 0.000 2.093 656 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 656 L C 2.665 179.540 176.870 0.008 0.000 1.085 656 L CA 0.876 55.721 54.840 0.007 0.000 0.755 656 L CB -0.538 41.513 42.059 -0.014 0.000 0.904 656 L HN 0.211 nan 8.230 nan 0.000 0.435 657 R N -0.330 120.180 120.500 0.016 0.000 2.081 657 R HA -0.241 4.097 4.340 -0.003 0.000 0.235 657 R C 2.293 178.620 176.300 0.045 0.000 1.131 657 R CA 1.597 57.704 56.100 0.012 0.000 0.960 657 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4.361 4.460 -0.003 0.000 0.276 661 C C 2.544 177.434 174.990 -0.167 0.000 1.248 661 C CA 0.606 59.548 59.018 -0.127 0.000 1.742 661 C CB -0.933 26.752 27.740 -0.092 0.000 2.017 661 C HN 0.396 nan 8.230 nan 0.000 0.481 662 L N 0.501 121.558 121.223 -0.277 0.000 2.072 662 L HA -0.106 4.232 4.340 -0.003 0.000 0.205 662 L C 2.262 179.046 176.870 -0.144 0.000 1.079 662 L CA 1.354 56.050 54.840 -0.240 0.000 0.752 662 L CB -0.825 41.027 42.059 -0.345 0.000 0.906 662 L HN 0.271 nan 8.230 nan 0.000 0.436 663 D N 0.566 120.888 120.400 -0.130 0.000 2.178 663 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 663 D C 2.209 178.470 176.300 -0.064 0.000 0.980 663 D CA 1.434 55.384 54.000 -0.085 0.000 0.842 663 D CB 0.040 40.797 40.800 -0.073 0.000 0.948 663 D HN 0.316 nan 8.370 nan 0.000 0.472 664 A N 0.376 123.157 122.820 -0.067 0.000 2.015 664 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 664 A C 1.914 179.474 177.584 -0.040 0.000 1.163 664 A CA 1.020 53.029 52.037 -0.047 0.000 0.646 664 A CB -0.095 18.878 19.000 -0.045 0.000 0.806 664 A HN 0.104 nan 8.150 nan 0.000 0.448 665 R N -0.072 120.399 120.500 -0.048 0.000 2.508 665 R HA 0.156 4.494 4.340 -0.003 0.000 0.300 665 R C 0.726 177.005 176.300 -0.036 0.000 0.970 665 R CA 0.497 56.575 56.100 -0.037 0.000 1.102 665 R CB 0.487 30.766 30.300 -0.035 0.000 1.246 665 R HN 0.549 nan 8.270 nan 0.000 0.539 666 S N 0.000 115.674 115.700 -0.043 0.000 2.498 666 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 666 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 666 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 666 S HN 0.000 nan 8.310 nan 0.000 0.517