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 3dxc_1_A DATA FIRST_RESID 537 DATA SEQUENCE NELVQKFQVY YLGNVPVAKP VGVDVINGAL ESVLSSSSRE QWTPSHVSVA DATA SEQUENCE PATLTILHQQ TEAVLGECRV RFLSFLAVGR DVHTFAFIMA AGPASFCCHM DATA SEQUENCE FWCEPNAASL SEAVQAACML RYQKCLDARS 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 537 N HA 0.000 nan 4.740 nan 0.000 0.220 537 N C 0.000 175.504 175.510 -0.011 0.000 1.280 537 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 537 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 538 E N 2.000 122.194 120.200 -0.011 0.000 2.418 538 E HA 0.137 4.488 4.350 0.002 0.000 0.261 538 E C 0.726 177.314 176.600 -0.020 0.000 1.070 538 E CA 0.098 56.490 56.400 -0.013 0.000 0.931 538 E CB 0.810 30.501 29.700 -0.015 0.000 0.954 538 E HN 0.466 nan 8.360 nan 0.000 0.439 539 L N 1.661 122.874 121.223 -0.016 0.000 2.202 539 L HA 0.061 4.403 4.340 0.002 0.000 0.205 539 L C 0.732 177.585 176.870 -0.028 0.000 1.083 539 L CA 0.303 55.133 54.840 -0.018 0.000 0.790 539 L CB 0.117 42.170 42.059 -0.010 0.000 0.942 539 L HN 0.599 nan 8.230 nan 0.000 0.452 540 V N -4.477 115.414 119.914 -0.038 0.000 3.114 540 V HA 0.396 4.517 4.120 0.002 0.000 0.308 540 V C -0.761 175.234 176.094 -0.166 0.000 1.168 540 V CA -1.219 61.025 62.300 -0.093 0.000 1.015 540 V CB 1.510 33.284 31.823 -0.081 0.000 1.050 540 V HN 0.053 nan 8.190 nan 0.000 0.433 541 Q N 1.241 120.902 119.800 -0.232 0.000 2.395 541 Q HA 0.235 4.577 4.340 0.002 0.000 0.271 541 Q C -0.317 175.420 176.000 -0.439 0.000 1.026 541 Q CA 0.070 55.714 55.803 -0.264 0.000 0.900 541 Q CB 0.573 29.169 28.738 -0.237 0.000 1.266 541 Q HN 0.645 nan 8.270 nan 0.000 0.430 542 K N 1.482 121.718 120.400 -0.273 0.000 2.469 542 K HA 0.034 4.355 4.320 0.002 0.000 0.274 542 K C -0.765 175.643 176.600 -0.319 0.000 0.983 542 K CA 0.364 56.545 56.287 -0.178 0.000 0.974 542 K CB 0.284 32.828 32.500 0.072 0.000 0.913 542 K HN 0.300 nan 8.250 nan 0.000 0.493 543 F N 1.790 121.745 119.950 0.009 0.000 2.411 543 F HA 0.106 4.634 4.527 0.002 0.000 0.350 543 F C 0.707 176.529 175.800 0.037 0.000 1.114 543 F CA -0.605 57.383 58.000 -0.020 0.000 1.135 543 F CB 1.078 40.021 39.000 -0.094 0.000 1.120 543 F HN 0.181 nan 8.300 nan 0.000 0.495 544 Q N 4.611 124.505 119.800 0.156 0.000 2.406 544 Q HA 0.405 4.746 4.340 0.002 0.000 0.242 544 Q C -0.227 175.812 176.000 0.065 0.000 1.036 544 Q CA -0.232 55.631 55.803 0.101 0.000 0.904 544 Q CB 1.239 29.997 28.738 0.034 0.000 1.244 544 Q HN 0.625 nan 8.270 nan 0.000 0.478 545 V N -0.492 119.454 119.914 0.054 0.000 3.156 545 V HA 0.612 4.733 4.120 0.002 0.000 0.310 545 V C -1.288 174.800 176.094 -0.009 0.000 1.234 545 V CA -1.170 61.184 62.300 0.090 0.000 1.065 545 V CB 1.614 33.571 31.823 0.223 0.000 1.088 545 V HN 0.429 nan 8.190 nan 0.000 0.451 546 Y N 0.439 120.979 120.300 0.399 0.000 2.328 546 Y HA 0.612 5.163 4.550 0.001 0.000 0.337 546 Y C -0.478 175.617 175.900 0.325 0.000 1.008 546 Y CA -0.509 57.798 58.100 0.345 0.000 1.129 546 Y CB 1.272 39.950 38.460 0.363 0.000 1.185 546 Y HN 0.710 nan 8.280 nan 0.000 0.476 547 Y N 4.338 124.759 120.300 0.201 0.000 2.404 547 Y HA 0.259 4.810 4.550 0.002 0.000 0.344 547 Y C 0.253 176.054 175.900 -0.165 0.000 0.995 547 Y CA -1.086 56.977 58.100 -0.062 0.000 1.201 547 Y CB 0.560 38.992 38.460 -0.045 0.000 1.151 547 Y HN 0.720 nan 8.280 nan 0.000 0.517 548 L N 5.240 126.117 121.223 -0.577 0.000 2.529 548 L HA 0.316 4.658 4.340 0.002 0.000 0.223 548 L C 1.237 177.667 176.870 -0.732 0.000 1.113 548 L CA 0.604 55.078 54.840 -0.609 0.000 0.861 548 L CB -0.594 41.132 42.059 -0.555 0.000 1.012 548 L HN 0.946 nan 8.230 nan 0.000 0.461 549 G N 1.051 109.031 108.800 -1.367 0.000 2.409 549 G HA2 -0.161 3.801 3.960 0.002 0.000 0.421 549 G HA3 -0.161 3.801 3.960 0.002 0.000 0.421 549 G C -1.318 173.080 174.900 -0.835 0.000 1.259 549 G CA -0.308 44.085 45.100 -1.178 0.000 1.011 549 G HN 0.449 nan 8.290 nan 0.000 0.497 550 N N -1.755 116.638 118.700 -0.512 0.000 2.284 550 N HA 0.801 5.542 4.740 0.002 0.000 0.289 550 N C -0.609 174.709 175.510 -0.320 0.000 1.179 550 N CA -0.199 52.563 53.050 -0.480 0.000 0.774 550 N CB 2.559 40.617 38.487 -0.715 0.000 1.548 550 N HN 1.904 nan 8.380 nan 0.000 0.473 551 V N -3.161 116.586 119.914 -0.278 0.000 2.971 551 V HA 0.783 4.904 4.120 0.002 0.000 0.309 551 V C -2.808 173.208 176.094 -0.131 0.000 1.130 551 V CA -2.130 60.066 62.300 -0.173 0.000 0.964 551 V CB 1.955 33.693 31.823 -0.140 0.000 1.029 551 V HN 0.736 nan 8.190 nan 0.000 0.427 552 P HA 0.402 nan 4.420 nan 0.000 0.271 552 P C -0.475 176.819 177.300 -0.011 0.000 1.218 552 P CA 0.078 63.157 63.100 -0.034 0.000 0.780 552 P CB 1.432 33.116 31.700 -0.027 0.000 0.901 553 V N -2.022 117.918 119.914 0.044 0.000 3.102 553 V HA 0.763 4.884 4.120 0.002 0.000 0.312 553 V C 0.952 177.111 176.094 0.108 0.000 1.135 553 V CA -0.454 61.870 62.300 0.041 0.000 1.022 553 V CB 1.122 32.949 31.823 0.008 0.000 1.056 553 V HN 0.471 nan 8.190 nan 0.000 0.436 554 A N 0.741 123.592 122.820 0.051 0.000 2.072 554 A HA 0.357 4.678 4.320 0.002 0.000 0.216 554 A C 0.925 178.545 177.584 0.060 0.000 1.156 554 A CA 0.734 52.816 52.037 0.076 0.000 0.701 554 A CB -0.166 18.843 19.000 0.015 0.000 0.816 554 A HN 0.836 nan 8.150 nan 0.000 0.458 555 K N -1.011 119.306 120.400 -0.138 0.000 2.435 555 K HA 0.352 4.673 4.320 0.002 0.000 0.251 555 K C -2.412 173.671 176.600 -0.861 0.000 0.954 555 K CA -1.907 54.123 56.287 -0.428 0.000 0.820 555 K CB 2.376 34.704 32.500 -0.286 0.000 1.292 555 K HN -0.185 nan 8.250 nan 0.000 0.436 556 P HA -0.071 nan 4.420 nan 0.000 0.229 556 P C 0.235 177.274 177.300 -0.435 0.000 1.160 556 P CA 0.708 63.189 63.100 -1.031 0.000 0.777 556 P CB 0.186 31.432 31.700 -0.757 0.000 0.814 557 V N -5.132 114.485 119.914 -0.496 0.000 3.114 557 V HA 0.958 5.079 4.120 0.002 0.000 0.308 557 V C -0.706 174.845 176.094 -0.905 0.000 1.168 557 V CA -0.519 61.326 62.300 -0.758 0.000 1.015 557 V CB 1.475 32.987 31.823 -0.518 0.000 1.050 557 V HN 0.278 nan 8.190 nan 0.000 0.433 558 G N 0.796 108.645 108.800 -1.584 0.000 2.634 558 G HA2 0.337 4.298 3.960 0.002 0.000 0.568 558 G HA3 0.337 4.298 3.960 0.002 0.000 0.568 558 G C -0.138 174.479 174.900 -0.472 0.000 1.495 558 G CA 0.295 44.916 45.100 -0.799 0.000 0.903 558 G HN 2.124 nan 8.290 nan 0.000 0.646 559 V N -0.314 119.551 119.914 -0.083 0.000 2.490 559 V HA -0.062 4.059 4.120 0.002 0.000 0.250 559 V C 2.479 178.587 176.094 0.023 0.000 1.061 559 V CA 2.562 64.935 62.300 0.121 0.000 1.064 559 V CB -0.486 31.431 31.823 0.157 0.000 0.670 559 V HN 0.890 nan 8.190 nan 0.000 0.461 560 D N 1.197 121.575 120.400 -0.038 0.000 2.144 560 D HA -0.168 4.473 4.640 0.002 0.000 0.199 560 D C 2.071 178.340 176.300 -0.051 0.000 0.984 560 D CA 1.795 55.771 54.000 -0.040 0.000 0.834 560 D CB -0.691 40.077 40.800 -0.055 0.000 0.955 560 D HN 0.440 nan 8.370 nan 0.000 0.465 561 V N 1.629 121.486 119.914 -0.095 0.000 2.295 561 V HA -0.232 3.889 4.120 0.002 0.000 0.246 561 V C 2.787 178.852 176.094 -0.048 0.000 1.049 561 V CA 1.964 64.208 62.300 -0.094 0.000 1.024 561 V CB -0.683 31.042 31.823 -0.163 0.000 0.648 561 V HN 0.318 nan 8.190 nan 0.000 0.447 562 I N -0.970 119.594 120.570 -0.009 0.000 2.439 562 I HA -0.089 4.083 4.170 0.002 0.000 0.251 562 I C 2.019 178.139 176.117 0.006 0.000 1.139 562 I CA 1.711 63.022 61.300 0.019 0.000 1.438 562 I CB -0.807 37.250 38.000 0.095 0.000 1.085 562 I HN 0.148 nan 8.210 nan 0.000 0.427 563 N N 1.762 120.472 118.700 0.017 0.000 2.270 563 N HA -0.050 4.691 4.740 0.002 0.000 0.181 563 N C 1.964 177.476 175.510 0.004 0.000 1.016 563 N CA 1.488 54.548 53.050 0.017 0.000 0.870 563 N CB -0.398 38.105 38.487 0.027 0.000 0.979 563 N HN 0.628 nan 8.380 nan 0.000 0.431 564 G N 0.956 109.750 108.800 -0.010 0.000 2.418 564 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 564 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 564 G C 1.689 176.573 174.900 -0.026 0.000 1.158 564 G CA 1.071 46.160 45.100 -0.018 0.000 0.771 564 G HN 0.399 nan 8.290 nan 0.000 0.545 565 A N 0.590 123.388 122.820 -0.037 0.000 1.877 565 A HA 0.068 4.390 4.320 0.002 0.000 0.216 565 A C 2.463 180.012 177.584 -0.060 0.000 1.186 565 A CA 1.378 53.380 52.037 -0.059 0.000 0.620 565 A CB -0.467 18.486 19.000 -0.077 0.000 0.822 565 A HN 0.352 nan 8.150 nan 0.000 0.443 566 L N -0.760 120.439 121.223 -0.040 0.000 1.994 566 L HA -0.237 4.104 4.340 0.002 0.000 0.208 566 L C 2.662 179.534 176.870 0.004 0.000 1.071 566 L CA 1.898 56.726 54.840 -0.021 0.000 0.745 566 L CB -0.687 41.382 42.059 0.016 0.000 0.892 566 L HN 0.467 nan 8.230 nan 0.000 0.431 567 E N -0.416 119.793 120.200 0.014 0.000 2.085 567 E HA -0.212 4.139 4.350 0.002 0.000 0.194 567 E C 2.324 178.928 176.600 0.006 0.000 0.994 567 E CA 1.574 57.988 56.400 0.022 0.000 0.801 567 E CB -0.086 29.626 29.700 0.020 0.000 0.743 567 E HN 0.349 nan 8.360 nan 0.000 0.453 568 S N 0.319 116.011 115.700 -0.013 0.000 2.353 568 S HA -0.154 4.318 4.470 0.002 0.000 0.222 568 S C 2.126 176.709 174.600 -0.028 0.000 1.035 568 S CA 1.014 59.200 58.200 -0.023 0.000 1.025 568 S CB -0.299 62.880 63.200 -0.035 0.000 0.902 568 S HN 0.149 nan 8.310 nan 0.000 0.440 569 V N 1.972 121.858 119.914 -0.047 0.000 2.427 569 V HA -0.083 4.038 4.120 0.002 0.000 0.248 569 V C 1.907 177.995 176.094 -0.009 0.000 1.051 569 V CA 1.475 63.739 62.300 -0.060 0.000 1.048 569 V CB -0.446 31.299 31.823 -0.130 0.000 0.666 569 V HN 0.447 nan 8.190 nan 0.000 0.456 570 L N 0.607 121.840 121.223 0.016 0.000 2.141 570 L HA -0.108 4.233 4.340 0.002 0.000 0.209 570 L C 2.658 179.568 176.870 0.066 0.000 1.094 570 L CA 1.786 56.676 54.840 0.083 0.000 0.763 570 L CB -0.654 41.467 42.059 0.104 0.000 0.908 570 L HN 0.579 nan 8.230 nan 0.000 0.437 571 S N -1.385 114.334 115.700 0.031 0.000 2.481 571 S HA -0.081 4.390 4.470 0.002 0.000 0.231 571 S C 1.651 176.255 174.600 0.006 0.000 0.996 571 S CA 0.712 58.921 58.200 0.015 0.000 0.942 571 S CB -0.201 63.003 63.200 0.006 0.000 0.768 571 S HN 0.463 nan 8.310 nan 0.000 0.520 572 S N 0.692 116.397 115.700 0.009 0.000 2.602 572 S HA 0.485 4.956 4.470 0.002 0.000 0.240 572 S C 0.218 174.825 174.600 0.011 0.000 0.992 572 S CA -0.090 58.109 58.200 -0.001 0.000 0.971 572 S CB -0.127 63.065 63.200 -0.013 0.000 0.855 572 S HN 0.674 nan 8.310 nan 0.000 0.481 573 S N 0.639 116.361 115.700 0.038 0.000 2.596 573 S HA 0.815 5.286 4.470 0.002 0.000 0.270 573 S C -0.700 173.911 174.600 0.018 0.000 1.155 573 S CA -0.527 57.713 58.200 0.066 0.000 0.827 573 S CB 1.480 64.787 63.200 0.178 0.000 1.130 573 S HN 0.635 nan 8.310 nan 0.000 0.467 574 S N 0.344 115.982 115.700 -0.103 0.000 2.600 574 S HA 0.555 5.027 4.470 0.002 0.000 0.300 574 S C 0.722 174.859 174.600 -0.771 0.000 1.087 574 S CA -1.221 56.782 58.200 -0.328 0.000 0.965 574 S CB 1.521 64.567 63.200 -0.256 0.000 1.089 574 S HN 0.759 nan 8.310 nan 0.000 0.496 575 R N 0.906 120.687 120.500 -1.198 0.000 2.170 575 R HA -0.133 4.208 4.340 0.002 0.000 0.242 575 R C 1.479 177.173 176.300 -1.009 0.000 1.145 575 R CA 1.881 56.835 56.100 -1.910 0.000 0.984 575 R CB -0.385 29.003 30.300 -1.520 0.000 0.869 575 R HN 0.777 nan 8.270 nan 0.000 0.455 576 E N 0.607 120.476 120.200 -0.552 0.000 2.274 576 E HA -0.154 4.197 4.350 0.002 0.000 0.194 576 E C 1.813 178.336 176.600 -0.128 0.000 0.996 576 E CA 0.616 56.860 56.400 -0.260 0.000 0.840 576 E CB 0.037 29.627 29.700 -0.183 0.000 0.772 576 E HN 0.476 nan 8.360 nan 0.000 0.491 577 Q N -0.109 119.605 119.800 -0.144 0.000 2.297 577 Q HA -0.077 4.264 4.340 0.002 0.000 0.204 577 Q C 0.055 176.168 176.000 0.188 0.000 0.962 577 Q CA 0.292 56.108 55.803 0.022 0.000 0.879 577 Q CB 0.041 28.799 28.738 0.035 0.000 0.947 577 Q HN 0.219 nan 8.270 nan 0.000 0.462 578 W N 1.870 123.153 121.300 -0.028 0.000 2.181 578 W HA 0.084 4.746 4.660 0.003 0.000 0.335 578 W C 0.168 176.781 176.519 0.158 0.000 1.310 578 W CA -0.497 56.868 57.345 0.034 0.000 1.226 578 W CB 0.048 29.493 29.460 -0.025 0.000 1.155 578 W HN -0.232 nan 8.180 nan 0.000 0.565 579 T N 6.232 121.007 114.554 0.368 0.000 2.738 579 T HA 0.223 4.574 4.350 0.002 0.000 0.298 579 T C -2.129 172.704 174.700 0.220 0.000 0.962 579 T CA -1.276 60.946 62.100 0.202 0.000 0.972 579 T CB 0.814 69.714 68.868 0.053 0.000 0.928 579 T HN 0.023 nan 8.240 nan 0.000 0.474 580 P HA 0.271 nan 4.420 nan 0.000 0.271 580 P C -0.571 176.728 177.300 -0.001 0.000 1.216 580 P CA -0.215 62.909 63.100 0.040 0.000 0.776 580 P CB 0.835 32.595 31.700 0.101 0.000 0.881 581 S N 1.387 117.101 115.700 0.023 0.000 2.611 581 S HA 0.613 5.084 4.470 0.002 0.000 0.268 581 S C -1.332 173.343 174.600 0.125 0.000 1.156 581 S CA -0.902 57.315 58.200 0.027 0.000 0.817 581 S CB 1.044 64.251 63.200 0.012 0.000 1.122 581 S HN 0.725 nan 8.310 nan 0.000 0.466 582 H N -1.544 117.567 119.070 0.068 0.000 2.690 582 H HA 0.831 5.388 4.556 0.002 0.000 0.368 582 H C -1.257 174.117 175.328 0.077 0.000 1.150 582 H CA -1.327 54.763 56.048 0.070 0.000 1.174 582 H CB 1.518 31.298 29.762 0.031 0.000 1.684 582 H HN 0.496 nan 8.280 nan 0.000 0.538 583 V N 2.084 122.105 119.914 0.179 0.000 2.347 583 V HA 0.250 4.371 4.120 0.002 0.000 0.280 583 V C 0.172 176.375 176.094 0.182 0.000 1.021 583 V CA -0.556 61.803 62.300 0.100 0.000 0.847 583 V CB 1.181 32.967 31.823 -0.062 0.000 0.990 583 V HN 0.900 nan 8.190 nan 0.000 0.444 584 S N 4.755 120.513 115.700 0.097 0.000 2.465 584 S HA 0.486 4.957 4.470 0.002 0.000 0.279 584 S C -0.416 174.213 174.600 0.048 0.000 1.201 584 S CA -0.454 57.793 58.200 0.078 0.000 1.053 584 S CB 0.838 64.073 63.200 0.057 0.000 0.953 584 S HN 0.490 nan 8.310 nan 0.000 0.488 585 V N 5.400 125.353 119.914 0.066 0.000 2.318 585 V HA 0.684 4.805 4.120 0.002 0.000 0.271 585 V C 0.565 176.661 176.094 0.004 0.000 1.030 585 V CA -0.445 61.871 62.300 0.026 0.000 0.844 585 V CB 0.411 32.274 31.823 0.066 0.000 1.015 585 V HN 0.998 nan 8.190 nan 0.000 0.460 586 A N 7.174 129.984 122.820 -0.016 0.000 2.313 586 A HA 0.877 5.198 4.320 0.002 0.000 0.323 586 A C -1.523 176.046 177.584 -0.026 0.000 1.133 586 A CA -1.745 50.282 52.037 -0.017 0.000 0.847 586 A CB 1.098 20.090 19.000 -0.012 0.000 1.308 586 A HN 0.544 nan 8.150 nan 0.000 0.475 587 P HA -0.197 nan 4.420 nan 0.000 0.216 587 P C 1.022 178.302 177.300 -0.033 0.000 1.154 587 P CA 2.785 65.869 63.100 -0.026 0.000 0.865 587 P CB 0.192 31.879 31.700 -0.022 0.000 0.789 588 A N -1.926 120.876 122.820 -0.030 0.000 2.324 588 A HA 0.295 4.616 4.320 0.002 0.000 0.220 588 A C 0.844 178.407 177.584 -0.035 0.000 1.209 588 A CA 0.868 52.884 52.037 -0.034 0.000 0.918 588 A CB -0.069 18.916 19.000 -0.025 0.000 0.959 588 A HN 0.354 nan 8.150 nan 0.000 0.507 589 T N -1.963 112.570 114.554 -0.034 0.000 2.900 589 T HA 0.679 5.030 4.350 0.002 0.000 0.303 589 T C -0.934 173.731 174.700 -0.058 0.000 1.142 589 T CA -0.677 61.403 62.100 -0.034 0.000 1.007 589 T CB 1.193 70.056 68.868 -0.008 0.000 1.156 589 T HN 0.133 nan 8.240 nan 0.000 0.490 590 L N 1.827 122.998 121.223 -0.086 0.000 2.307 590 L HA 0.657 4.998 4.340 0.002 0.000 0.284 590 L C -0.206 176.640 176.870 -0.040 0.000 1.023 590 L CA -0.862 53.920 54.840 -0.096 0.000 0.810 590 L CB 1.895 43.824 42.059 -0.217 0.000 1.231 590 L HN 0.786 nan 8.230 nan 0.000 0.423 591 T N 3.692 118.236 114.554 -0.017 0.000 2.812 591 T HA 0.602 4.953 4.350 0.002 0.000 0.282 591 T C -0.149 174.539 174.700 -0.019 0.000 0.990 591 T CA -0.332 61.763 62.100 -0.008 0.000 0.960 591 T CB 1.560 70.429 68.868 0.002 0.000 0.948 591 T HN 0.286 nan 8.240 nan 0.000 0.438 592 I N 4.186 124.729 120.570 -0.045 0.000 2.321 592 I HA 0.469 4.640 4.170 0.002 0.000 0.291 592 I C -0.752 175.270 176.117 -0.159 0.000 0.998 592 I CA -0.739 60.498 61.300 -0.105 0.000 1.227 592 I CB 0.804 38.674 38.000 -0.216 0.000 1.368 592 I HN 0.335 nan 8.210 nan 0.000 0.466 593 L N 4.995 126.053 121.223 -0.274 0.000 2.381 593 L HA 0.482 4.823 4.340 0.002 0.000 0.268 593 L C 0.193 176.828 176.870 -0.392 0.000 0.997 593 L CA -0.881 53.760 54.840 -0.333 0.000 0.818 593 L CB 1.239 43.055 42.059 -0.404 0.000 1.310 593 L HN 0.467 nan 8.230 nan 0.000 0.416 594 H N 1.898 120.874 119.070 -0.157 0.000 3.016 594 H HA -0.064 4.493 4.556 0.002 0.000 0.345 594 H C 0.799 176.177 175.328 0.083 0.000 1.066 594 H CA 0.934 56.976 56.048 -0.010 0.000 1.390 594 H CB 1.154 30.948 29.762 0.053 0.000 1.344 594 H HN 0.794 nan 8.280 nan 0.000 0.605 595 Q N 2.683 122.725 119.800 0.403 0.000 2.096 595 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 595 Q C 1.300 177.534 176.000 0.389 0.000 0.993 595 Q CA 2.673 58.724 55.803 0.413 0.000 0.862 595 Q CB 0.187 29.076 28.738 0.252 0.000 0.915 595 Q HN 0.844 nan 8.270 nan 0.000 0.416 596 Q N -2.353 117.615 119.800 0.279 0.000 2.101 596 Q HA 0.068 4.409 4.340 0.002 0.000 0.236 596 Q C 1.367 177.448 176.000 0.135 0.000 0.772 596 Q CA 0.543 56.444 55.803 0.163 0.000 0.944 596 Q CB 0.023 28.795 28.738 0.056 0.000 1.171 596 Q HN 0.288 nan 8.270 nan 0.000 0.463 597 T N -0.837 113.794 114.554 0.127 0.000 2.881 597 T HA -0.128 4.223 4.350 0.002 0.000 0.270 597 T C 0.583 175.356 174.700 0.121 0.000 1.068 597 T CA 1.211 63.357 62.100 0.076 0.000 1.131 597 T CB -0.472 68.393 68.868 -0.005 0.000 0.871 597 T HN 0.528 nan 8.240 nan 0.000 0.479 598 E N 0.303 120.636 120.200 0.221 0.000 2.971 598 E HA -0.209 4.143 4.350 0.002 0.000 0.278 598 E C 0.424 177.093 176.600 0.115 0.000 1.009 598 E CA 0.202 56.742 56.400 0.233 0.000 0.862 598 E CB -2.333 27.523 29.700 0.261 0.000 1.436 598 E HN 0.908 nan 8.360 nan 0.000 0.434 599 A N 0.700 123.583 122.820 0.105 0.000 2.483 599 A HA 0.296 4.617 4.320 0.002 0.000 0.238 599 A C 0.659 178.283 177.584 0.067 0.000 1.070 599 A CA 0.016 52.102 52.037 0.082 0.000 0.770 599 A CB 0.632 19.683 19.000 0.085 0.000 1.008 599 A HN 0.102 nan 8.150 nan 0.000 0.497 600 V N 3.952 123.897 119.914 0.051 0.000 2.408 600 V HA 0.102 4.223 4.120 0.002 0.000 0.267 600 V C 1.009 177.129 176.094 0.042 0.000 1.047 600 V CA 0.223 62.541 62.300 0.029 0.000 0.937 600 V CB 0.614 32.454 31.823 0.030 0.000 0.999 600 V HN 0.826 nan 8.190 nan 0.000 0.472 601 L N 4.147 125.376 121.223 0.010 0.000 2.463 601 L HA 0.501 4.842 4.340 0.002 0.000 0.219 601 L C 1.052 177.940 176.870 0.030 0.000 1.088 601 L CA 0.688 55.546 54.840 0.030 0.000 0.849 601 L CB 0.208 42.249 42.059 -0.029 0.000 1.012 601 L HN 0.786 nan 8.230 nan 0.000 0.468 602 G N -0.288 108.504 108.800 -0.013 0.000 2.616 602 G HA2 0.456 4.417 3.960 0.002 0.000 0.294 602 G HA3 0.456 4.417 3.960 0.002 0.000 0.294 602 G C -1.976 172.935 174.900 0.017 0.000 1.489 602 G CA -0.340 44.781 45.100 0.034 0.000 0.836 602 G HN -0.125 nan 8.290 nan 0.000 0.527 603 E N -0.629 119.596 120.200 0.042 0.000 2.292 603 E HA 0.637 4.988 4.350 0.002 0.000 0.272 603 E C -1.380 175.251 176.600 0.051 0.000 0.881 603 E CA -0.659 55.761 56.400 0.034 0.000 0.754 603 E CB 2.130 31.852 29.700 0.036 0.000 1.201 603 E HN 0.606 nan 8.360 nan 0.000 0.425 604 C N 3.470 122.791 119.300 0.034 0.000 2.516 604 C HA 0.455 4.916 4.460 0.002 0.000 0.338 604 C C -0.372 174.642 174.990 0.039 0.000 1.132 604 C CA -0.820 58.234 59.018 0.060 0.000 1.310 604 C CB 1.061 28.823 27.740 0.036 0.000 1.898 604 C HN 0.763 nan 8.230 nan 0.000 0.452 605 R N 1.930 122.498 120.500 0.114 0.000 2.347 605 R HA 0.238 4.579 4.340 0.002 0.000 0.304 605 R C 1.064 177.377 176.300 0.021 0.000 1.072 605 R CA -0.194 55.952 56.100 0.077 0.000 0.980 605 R CB 0.822 31.217 30.300 0.159 0.000 0.986 605 R HN 0.686 nan 8.270 nan 0.000 0.448 606 V N 4.691 124.574 119.914 -0.052 0.000 2.324 606 V HA -0.348 3.773 4.120 0.002 0.000 0.250 606 V C 2.464 178.507 176.094 -0.086 0.000 1.060 606 V CA 2.342 64.596 62.300 -0.076 0.000 1.042 606 V CB -0.708 31.068 31.823 -0.078 0.000 0.650 606 V HN 0.807 nan 8.190 nan 0.000 0.450 607 R N -0.289 120.101 120.500 -0.184 0.000 2.193 607 R HA -0.144 4.197 4.340 0.002 0.000 0.229 607 R C 1.648 177.726 176.300 -0.370 0.000 1.110 607 R CA 1.943 57.847 56.100 -0.327 0.000 0.988 607 R CB -0.469 29.514 30.300 -0.530 0.000 0.871 607 R HN 0.458 nan 8.270 nan 0.000 0.458 608 F N 0.840 120.831 119.950 0.068 0.000 2.664 608 F HA 0.326 4.854 4.527 0.002 0.000 0.303 608 F C 0.622 176.508 175.800 0.144 0.000 1.092 608 F CA -0.882 57.179 58.000 0.103 0.000 1.305 608 F CB 0.306 39.363 39.000 0.096 0.000 1.054 608 F HN -0.075 nan 8.300 nan 0.000 0.565 609 L N 1.067 122.423 121.223 0.221 0.000 2.325 609 L HA 0.146 4.487 4.340 0.002 0.000 0.284 609 L C 1.353 178.343 176.870 0.200 0.000 1.089 609 L CA -0.023 54.943 54.840 0.211 0.000 0.836 609 L CB 0.632 42.720 42.059 0.047 0.000 1.184 609 L HN 0.192 nan 8.230 nan 0.000 0.444 610 S N 4.763 120.623 115.700 0.267 0.000 2.439 610 S HA 0.116 4.587 4.470 0.002 0.000 0.224 610 S C 0.114 174.870 174.600 0.260 0.000 1.029 610 S CA -0.075 58.260 58.200 0.225 0.000 0.946 610 S CB 0.102 63.427 63.200 0.210 0.000 0.797 610 S HN 0.519 nan 8.310 nan 0.000 0.504 611 F N 1.012 121.012 119.950 0.082 0.000 2.665 611 F HA 0.616 5.144 4.527 0.002 0.000 0.308 611 F C -2.166 173.685 175.800 0.086 0.000 1.112 611 F CA -1.562 56.465 58.000 0.046 0.000 0.972 611 F CB 1.496 40.494 39.000 -0.003 0.000 1.295 611 F HN 0.150 nan 8.300 nan 0.000 0.440 612 L N 2.492 123.308 121.223 -0.677 0.000 2.415 612 L HA 1.129 5.470 4.340 0.002 0.000 0.256 612 L C -1.373 175.041 176.870 -0.761 0.000 1.010 612 L CA -0.788 53.770 54.840 -0.470 0.000 0.826 612 L CB 1.709 43.722 42.059 -0.077 0.000 1.405 612 L HN 0.985 nan 8.230 nan 0.000 0.410 613 A N 0.633 123.230 122.820 -0.371 0.000 2.601 613 A HA 0.778 5.099 4.320 0.002 0.000 0.291 613 A C -1.566 176.043 177.584 0.042 0.000 1.075 613 A CA -0.612 51.328 52.037 -0.163 0.000 0.671 613 A CB 1.375 20.328 19.000 -0.078 0.000 1.277 613 A HN 0.691 nan 8.150 nan 0.000 0.417 614 V N 1.108 121.080 119.914 0.097 0.000 2.539 614 V HA 0.616 4.737 4.120 0.002 0.000 0.292 614 V C 1.243 177.374 176.094 0.062 0.000 1.045 614 V CA 0.408 62.782 62.300 0.123 0.000 0.945 614 V CB 1.509 33.373 31.823 0.069 0.000 0.993 614 V HN 1.351 nan 8.190 nan 0.000 0.464 615 G N 3.134 111.966 108.800 0.053 0.000 2.621 615 G HA2 0.256 4.218 3.960 0.002 0.000 0.271 615 G HA3 0.256 4.218 3.960 0.002 0.000 0.271 615 G C 0.775 175.698 174.900 0.038 0.000 1.236 615 G CA -0.489 44.638 45.100 0.046 0.000 0.958 615 G HN 0.578 nan 8.290 nan 0.000 0.512 616 R N -0.298 120.230 120.500 0.046 0.000 2.120 616 R HA -0.036 4.305 4.340 0.002 0.000 0.234 616 R C 0.654 176.983 176.300 0.048 0.000 1.123 616 R CA 0.473 56.599 56.100 0.044 0.000 0.975 616 R CB -0.444 29.885 30.300 0.048 0.000 0.866 616 R HN 0.568 nan 8.270 nan 0.000 0.446 617 D N 0.947 121.386 120.400 0.066 0.000 2.317 617 D HA -0.020 4.621 4.640 0.002 0.000 0.252 617 D C 0.952 177.249 176.300 -0.006 0.000 1.174 617 D CA -0.022 54.026 54.000 0.080 0.000 0.866 617 D CB 1.767 42.663 40.800 0.160 0.000 1.127 617 D HN -0.230 nan 8.370 nan 0.000 0.467 618 V N 4.944 124.827 119.914 -0.051 0.000 2.867 618 V HA -0.224 3.898 4.120 0.002 0.000 0.260 618 V C 1.259 177.160 176.094 -0.320 0.000 1.099 618 V CA 1.751 63.950 62.300 -0.169 0.000 1.122 618 V CB -0.693 31.013 31.823 -0.194 0.000 0.708 618 V HN 0.557 nan 8.190 nan 0.000 0.490 619 H N 0.100 118.918 119.070 -0.420 0.000 2.529 619 H HA 0.072 4.629 4.556 0.002 0.000 0.277 619 H C 1.210 176.164 175.328 -0.623 0.000 0.999 619 H CA 0.960 56.556 56.048 -0.754 0.000 1.256 619 H CB -0.251 28.453 29.762 -1.764 0.000 1.402 619 H HN 0.600 nan 8.280 nan 0.000 0.566 620 T N -1.507 112.897 114.554 -0.250 0.000 2.845 620 T HA 0.347 4.698 4.350 0.002 0.000 0.288 620 T C -0.556 174.222 174.700 0.130 0.000 0.980 620 T CA -0.797 61.276 62.100 -0.045 0.000 1.071 620 T CB 1.168 70.052 68.868 0.028 0.000 0.941 620 T HN 0.094 nan 8.240 nan 0.000 0.487 621 F N 2.010 121.998 119.950 0.063 0.000 2.532 621 F HA 0.750 5.278 4.527 0.002 0.000 0.321 621 F C -0.726 175.220 175.800 0.243 0.000 1.089 621 F CA -1.059 57.012 58.000 0.117 0.000 0.926 621 F CB 1.542 40.583 39.000 0.069 0.000 1.168 621 F HN 1.032 nan 8.300 nan 0.000 0.459 622 A N 5.263 127.700 122.820 -0.638 0.000 2.515 622 A HA 0.812 5.133 4.320 0.002 0.000 0.298 622 A C -1.931 175.295 177.584 -0.597 0.000 1.059 622 A CA -0.536 51.207 52.037 -0.489 0.000 0.698 622 A CB 1.045 19.923 19.000 -0.203 0.000 1.289 622 A HN 0.907 nan 8.150 nan 0.000 0.404 623 F N -0.262 119.520 119.950 -0.281 0.000 2.588 623 F HA 0.860 5.388 4.527 0.002 0.000 0.314 623 F C -0.999 174.867 175.800 0.110 0.000 1.069 623 F CA -1.320 56.614 58.000 -0.110 0.000 0.931 623 F CB 1.172 40.134 39.000 -0.062 0.000 1.260 623 F HN 0.373 nan 8.300 nan 0.000 0.465 624 I N 4.305 125.089 120.570 0.356 0.000 2.359 624 I HA 0.335 4.506 4.170 0.002 0.000 0.294 624 I C -0.479 175.908 176.117 0.451 0.000 0.987 624 I CA -0.712 60.775 61.300 0.312 0.000 1.225 624 I CB 1.614 39.749 38.000 0.224 0.000 1.366 624 I HN 0.484 nan 8.210 nan 0.000 0.466 625 M N 4.601 124.477 119.600 0.461 0.000 2.336 625 M HA 0.401 4.883 4.480 0.002 0.000 0.342 625 M C -0.016 176.538 176.300 0.425 0.000 1.128 625 M CA -0.685 54.890 55.300 0.457 0.000 1.016 625 M CB 1.665 34.546 32.600 0.468 0.000 1.665 625 M HN 0.612 nan 8.290 nan 0.000 0.445 626 A N 2.631 125.695 122.820 0.407 0.000 2.671 626 A HA 0.519 4.840 4.320 0.002 0.000 0.306 626 A C 1.237 178.805 177.584 -0.026 0.000 1.473 626 A CA 0.130 52.293 52.037 0.209 0.000 1.155 626 A CB -0.449 18.719 19.000 0.281 0.000 1.123 626 A HN 0.999 nan 8.150 nan 0.000 0.545 627 A N 2.553 125.333 122.820 -0.066 0.000 1.940 627 A HA 0.336 4.658 4.320 0.002 0.000 0.219 627 A C 1.325 178.780 177.584 -0.215 0.000 1.176 627 A CA 1.774 53.753 52.037 -0.096 0.000 0.631 627 A CB -0.256 18.713 19.000 -0.052 0.000 0.814 627 A HN 1.383 nan 8.150 nan 0.000 0.446 628 G N -3.475 105.157 108.800 -0.281 0.000 2.766 628 G HA2 0.470 4.431 3.960 0.002 0.000 0.288 628 G HA3 0.470 4.431 3.960 0.002 0.000 0.288 628 G C -2.282 172.430 174.900 -0.313 0.000 1.408 628 G CA -0.402 44.527 45.100 -0.285 0.000 0.852 628 G HN -0.114 nan 8.290 nan 0.000 0.487 629 P HA -0.018 nan 4.420 nan 0.000 0.217 629 P C 1.004 178.180 177.300 -0.206 0.000 1.151 629 P CA 2.219 65.228 63.100 -0.151 0.000 0.849 629 P CB 0.319 31.966 31.700 -0.089 0.000 0.787 630 A N -2.328 120.329 122.820 -0.271 0.000 2.643 630 A HA 0.456 4.777 4.320 0.002 0.000 0.295 630 A C 0.269 177.572 177.584 -0.469 0.000 1.065 630 A CA 0.043 51.905 52.037 -0.292 0.000 0.986 630 A CB 0.075 19.009 19.000 -0.109 0.000 1.212 630 A HN 0.021 nan 8.150 nan 0.000 0.516 631 S N -0.092 115.146 115.700 -0.769 0.000 2.672 631 S HA 0.747 5.218 4.470 0.002 0.000 0.291 631 S C -1.492 172.653 174.600 -0.758 0.000 1.145 631 S CA -0.304 57.552 58.200 -0.574 0.000 1.013 631 S CB 0.240 63.262 63.200 -0.296 0.000 1.017 631 S HN 0.237 nan 8.310 nan 0.000 0.487 632 F N 2.373 122.322 119.950 -0.001 0.000 2.495 632 F HA 0.648 5.176 4.527 0.002 0.000 0.327 632 F C 0.361 176.158 175.800 -0.004 0.000 1.103 632 F CA -0.917 57.092 58.000 0.016 0.000 0.949 632 F CB 1.429 40.438 39.000 0.016 0.000 1.142 632 F HN 0.512 nan 8.300 nan 0.000 0.457 633 C N 3.259 122.672 119.300 0.189 0.000 2.441 633 C HA 0.706 5.167 4.460 0.002 0.000 0.318 633 C C -0.601 174.392 174.990 0.005 0.000 1.222 633 C CA -0.921 58.119 59.018 0.038 0.000 1.474 633 C CB 0.070 27.817 27.740 0.012 0.000 2.125 633 C HN 1.015 nan 8.230 nan 0.000 0.479 634 C N 7.567 126.787 119.300 -0.134 0.000 2.255 634 C HA 0.564 5.025 4.460 0.002 0.000 0.326 634 C C -0.074 174.675 174.990 -0.402 0.000 1.258 634 C CA -0.253 58.656 59.018 -0.181 0.000 1.676 634 C CB -0.822 26.843 27.740 -0.124 0.000 2.314 634 C HN 0.951 nan 8.230 nan 0.000 0.509 635 H N 5.859 124.626 119.070 -0.505 0.000 2.489 635 H HA 0.452 5.009 4.556 0.002 0.000 0.322 635 H C -0.369 174.607 175.328 -0.587 0.000 1.091 635 H CA 0.069 55.769 56.048 -0.580 0.000 1.291 635 H CB 1.366 30.607 29.762 -0.868 0.000 1.436 635 H HN 0.604 nan 8.280 nan 0.000 0.480 636 M N 3.016 122.289 119.600 -0.545 0.000 2.530 636 M HA 0.418 4.899 4.480 0.002 0.000 0.307 636 M C -1.368 174.561 176.300 -0.619 0.000 1.161 636 M CA -0.551 54.491 55.300 -0.429 0.000 0.903 636 M CB 2.099 34.509 32.600 -0.318 0.000 1.711 636 M HN 0.336 nan 8.290 nan 0.000 0.451 637 F N 0.632 120.636 119.950 0.090 0.000 2.601 637 F HA 0.495 5.023 4.527 0.002 0.000 0.309 637 F C -1.233 174.658 175.800 0.152 0.000 1.089 637 F CA -0.783 57.328 58.000 0.184 0.000 0.940 637 F CB 1.577 40.767 39.000 0.318 0.000 1.273 637 F HN 0.537 nan 8.300 nan 0.000 0.450 638 W N 3.601 124.983 121.300 0.138 0.000 2.417 638 W HA 0.628 5.289 4.660 0.002 0.000 0.315 638 W C -1.732 174.993 176.519 0.344 0.000 1.045 638 W CA -0.978 56.429 57.345 0.104 0.000 1.221 638 W CB 1.656 30.946 29.460 -0.283 0.000 1.309 638 W HN 0.475 nan 8.180 nan 0.000 0.453 639 C N 5.214 124.509 119.300 -0.009 0.000 2.417 639 C HA 0.476 4.937 4.460 0.002 0.000 0.324 639 C C -0.171 174.881 174.990 0.104 0.000 1.240 639 C CA -0.649 58.436 59.018 0.112 0.000 1.632 639 C CB 1.629 29.366 27.740 -0.005 0.000 2.241 639 C HN 0.477 nan 8.230 nan 0.000 0.499 640 E N 2.688 123.050 120.200 0.270 0.000 2.187 640 E HA 0.319 4.670 4.350 0.002 0.000 0.268 640 E C -1.662 175.032 176.600 0.157 0.000 0.896 640 E CA -1.206 55.366 56.400 0.286 0.000 0.766 640 E CB 1.849 31.804 29.700 0.424 0.000 1.142 640 E HN 0.548 nan 8.360 nan 0.000 0.408 641 P HA -0.021 nan 4.420 nan 0.000 0.227 641 P C -0.310 176.920 177.300 -0.116 0.000 1.161 641 P CA 0.762 63.902 63.100 0.067 0.000 0.788 641 P CB 0.533 32.253 31.700 0.033 0.000 0.822 642 N N -1.707 116.901 118.700 -0.154 0.000 3.277 642 N HA 0.401 5.142 4.740 0.002 0.000 0.278 642 N C -0.357 175.037 175.510 -0.194 0.000 1.544 642 N CA -0.442 52.428 53.050 -0.300 0.000 0.869 642 N CB -0.059 38.246 38.487 -0.304 0.000 1.584 642 N HN -0.187 nan 8.380 nan 0.000 0.564 643 A N -1.038 121.657 122.820 -0.209 0.000 2.337 643 A HA 0.591 4.912 4.320 0.002 0.000 0.227 643 A C 1.648 179.079 177.584 -0.256 0.000 1.259 643 A CA 0.595 52.512 52.037 -0.199 0.000 0.870 643 A CB -1.260 17.685 19.000 -0.092 0.000 0.927 643 A HN 0.824 nan 8.150 nan 0.000 0.497 644 A N 0.800 123.502 122.820 -0.197 0.000 1.858 644 A HA -0.134 4.187 4.320 0.002 0.000 0.216 644 A C 2.552 179.997 177.584 -0.232 0.000 1.190 644 A CA 2.249 54.177 52.037 -0.182 0.000 0.617 644 A CB -1.000 17.927 19.000 -0.121 0.000 0.827 644 A HN 1.033 nan 8.150 nan 0.000 0.443 645 S N -0.476 115.102 115.700 -0.204 0.000 2.382 645 S HA -0.141 4.330 4.470 0.002 0.000 0.228 645 S C 1.891 176.180 174.600 -0.519 0.000 1.027 645 S CA 1.499 59.584 58.200 -0.190 0.000 0.991 645 S CB -0.605 62.615 63.200 0.033 0.000 0.823 645 S HN 0.439 nan 8.310 nan 0.000 0.469 646 L N 2.933 123.668 121.223 -0.814 0.000 2.027 646 L HA -0.011 4.330 4.340 0.002 0.000 0.206 646 L C 2.679 178.856 176.870 -1.156 0.000 1.074 646 L CA 2.314 56.376 54.840 -1.297 0.000 0.745 646 L CB -1.257 40.091 42.059 -1.186 0.000 0.898 646 L HN 0.580 nan 8.230 nan 0.000 0.433 647 S N -1.350 113.704 115.700 -1.076 0.000 2.382 647 S HA -0.225 4.246 4.470 0.002 0.000 0.228 647 S C 1.817 176.164 174.600 -0.422 0.000 1.027 647 S CA 1.286 58.976 58.200 -0.849 0.000 0.991 647 S CB -0.758 62.207 63.200 -0.393 0.000 0.823 647 S HN 0.611 nan 8.310 nan 0.000 0.469 648 E N 1.866 121.856 120.200 -0.350 0.000 2.031 648 E HA -0.060 4.292 4.350 0.002 0.000 0.193 648 E C 2.506 178.987 176.600 -0.198 0.000 0.994 648 E CA 1.132 57.404 56.400 -0.212 0.000 0.800 648 E CB -0.496 29.109 29.700 -0.157 0.000 0.752 648 E HN 0.680 nan 8.360 nan 0.000 0.447 649 A N 0.708 123.373 122.820 -0.258 0.000 1.883 649 A HA -0.179 4.142 4.320 0.002 0.000 0.217 649 A C 2.483 179.956 177.584 -0.186 0.000 1.186 649 A CA 1.499 53.434 52.037 -0.170 0.000 0.624 649 A CB -0.702 18.213 19.000 -0.143 0.000 0.822 649 A HN 0.141 nan 8.150 nan 0.000 0.444 650 V N -0.172 119.569 119.914 -0.288 0.000 2.379 650 V HA -0.266 3.855 4.120 0.002 0.000 0.245 650 V C 2.682 178.701 176.094 -0.124 0.000 1.044 650 V CA 2.099 64.277 62.300 -0.202 0.000 1.036 650 V CB -0.810 30.912 31.823 -0.169 0.000 0.664 650 V HN 0.739 nan 8.190 nan 0.000 0.453 651 Q N 0.078 119.808 119.800 -0.117 0.000 2.096 651 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 651 Q C 2.292 178.251 176.000 -0.068 0.000 0.982 651 Q CA 2.068 57.822 55.803 -0.081 0.000 0.850 651 Q CB -0.261 28.429 28.738 -0.081 0.000 0.901 651 Q HN 0.630 nan 8.270 nan 0.000 0.422 652 A N 0.814 123.590 122.820 -0.073 0.000 1.908 652 A HA -0.167 4.155 4.320 0.002 0.000 0.218 652 A C 2.294 179.854 177.584 -0.040 0.000 1.181 652 A CA 1.821 53.828 52.037 -0.049 0.000 0.627 652 A CB -1.002 17.971 19.000 -0.046 0.000 0.818 652 A HN 0.565 nan 8.150 nan 0.000 0.445 653 A N -0.802 121.986 122.820 -0.054 0.000 1.883 653 A HA -0.220 4.101 4.320 0.002 0.000 0.217 653 A C 2.333 179.894 177.584 -0.038 0.000 1.186 653 A CA 1.828 53.836 52.037 -0.049 0.000 0.624 653 A CB -1.398 17.559 19.000 -0.071 0.000 0.822 653 A HN 0.640 nan 8.150 nan 0.000 0.444 654 C N -0.955 118.318 119.300 -0.045 0.000 2.429 654 C HA -0.124 4.337 4.460 0.002 0.000 0.277 654 C C 2.894 177.896 174.990 0.019 0.000 1.262 654 C CA 1.415 60.418 59.018 -0.025 0.000 1.733 654 C CB -1.315 26.400 27.740 -0.042 0.000 2.010 654 C HN 0.641 nan 8.230 nan 0.000 0.483 655 M N -0.177 119.432 119.600 0.015 0.000 2.200 655 M HA -0.076 4.405 4.480 0.002 0.000 0.265 655 M C 2.224 178.566 176.300 0.070 0.000 1.066 655 M CA 1.485 56.817 55.300 0.054 0.000 1.127 655 M CB -0.425 32.188 32.600 0.023 0.000 1.379 655 M HN 0.373 nan 8.290 nan 0.000 0.420 656 L N -0.331 120.908 121.223 0.026 0.000 2.017 656 L HA -0.233 4.109 4.340 0.002 0.000 0.208 656 L C 2.739 179.617 176.870 0.012 0.000 1.073 656 L CA 1.313 56.160 54.840 0.010 0.000 0.745 656 L CB -0.468 41.586 42.059 -0.007 0.000 0.894 656 L HN 0.243 nan 8.230 nan 0.000 0.432 657 R N -0.506 120.005 120.500 0.018 0.000 2.091 657 R HA -0.272 4.069 4.340 0.002 0.000 0.238 657 R C 2.252 178.581 176.300 0.049 0.000 1.136 657 R CA 1.881 57.990 56.100 0.015 0.000 0.959 657 R CB -0.947 29.355 30.300 0.003 0.000 0.856 657 R HN 0.348 nan 8.270 nan 0.000 0.437 658 Y N 0.614 120.889 120.300 -0.041 0.000 2.181 658 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 658 Y C 2.180 178.063 175.900 -0.028 0.000 1.146 658 Y CA 2.145 60.224 58.100 -0.035 0.000 1.164 658 Y CB -0.509 37.935 38.460 -0.027 0.000 0.982 658 Y HN 0.216 nan 8.280 nan 0.000 0.515 659 Q N 0.869 120.582 119.800 -0.146 0.000 2.079 659 Q HA -0.152 4.190 4.340 0.002 0.000 0.200 659 Q C 2.139 178.035 176.000 -0.174 0.000 0.974 659 Q CA 1.997 57.669 55.803 -0.219 0.000 0.840 659 Q CB -0.230 28.455 28.738 -0.088 0.000 0.898 659 Q HN 0.463 nan 8.270 nan 0.000 0.430 660 K N -0.986 119.352 120.400 -0.104 0.000 2.063 660 K HA -0.136 4.185 4.320 0.002 0.000 0.208 660 K C 2.195 178.738 176.600 -0.096 0.000 1.048 660 K CA 1.435 57.673 56.287 -0.082 0.000 0.928 660 K CB -0.228 32.241 32.500 -0.051 0.000 0.713 660 K HN 0.297 nan 8.250 nan 0.000 0.442 661 C N 0.756 119.990 119.300 -0.110 0.000 2.446 661 C HA -0.051 4.410 4.460 0.002 0.000 0.277 661 C C 2.502 177.407 174.990 -0.142 0.000 1.275 661 C CA 0.387 59.343 59.018 -0.104 0.000 1.727 661 C CB -0.803 26.898 27.740 -0.064 0.000 2.010 661 C HN 0.438 nan 8.230 nan 0.000 0.486 662 L N 0.709 121.779 121.223 -0.256 0.000 2.042 662 L HA -0.204 4.137 4.340 0.002 0.000 0.210 662 L C 2.273 179.055 176.870 -0.147 0.000 1.076 662 L CA 1.757 56.451 54.840 -0.243 0.000 0.749 662 L CB -0.739 41.091 42.059 -0.382 0.000 0.893 662 L HN 0.307 nan 8.230 nan 0.000 0.432 663 D N -0.291 120.028 120.400 -0.135 0.000 2.117 663 D HA -0.140 4.501 4.640 0.002 0.000 0.197 663 D C 2.186 178.447 176.300 -0.066 0.000 0.987 663 D CA 1.365 55.312 54.000 -0.089 0.000 0.829 663 D CB 0.006 40.758 40.800 -0.080 0.000 0.961 663 D HN 0.285 nan 8.370 nan 0.000 0.460 664 A N 0.600 123.381 122.820 -0.064 0.000 1.883 664 A HA -0.196 4.125 4.320 0.002 0.000 0.217 664 A C 2.047 179.607 177.584 -0.041 0.000 1.186 664 A CA 1.469 53.478 52.037 -0.047 0.000 0.624 664 A CB -0.445 18.529 19.000 -0.044 0.000 0.822 664 A HN 0.187 nan 8.150 nan 0.000 0.444 665 R N 0.350 120.822 120.500 -0.047 0.000 2.299 665 R HA 0.064 4.405 4.340 0.002 0.000 0.197 665 R C 1.016 177.296 176.300 -0.033 0.000 0.971 665 R CA 0.558 56.637 56.100 -0.035 0.000 1.030 665 R CB -0.225 30.056 30.300 -0.032 0.000 0.932 665 R HN 0.674 nan 8.270 nan 0.000 0.477 666 S N 0.000 115.675 115.700 -0.041 0.000 2.498 666 S HA 0.000 4.471 4.470 0.002 0.000 0.327 666 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 666 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 666 S HN 0.000 nan 8.310 nan 0.000 0.517