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 2w4r_1_C DATA FIRST_RESID 543 DATA SEQUENCE QRQQFPVEHV QLLCINCMVA VGHGSDLRKV EGTHHVNVNP NFSNYYNVSR DATA SEQUENCE DXXXXXXVFK DWKPGGVISC RNCGEVWGLQ MIYKSVKLPV LKVRSMLLET DATA SEQUENCE PQGRIQAKKW SRVPFSVPDF DFLQHCAENL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 543 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 543 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 543 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 544 R N 0.191 120.669 120.500 -0.036 0.000 2.924 544 R HA 0.035 4.375 4.340 -0.000 0.000 0.272 544 R C 0.026 176.269 176.300 -0.095 0.000 1.012 544 R CA -0.120 55.952 56.100 -0.047 0.000 1.171 544 R CB 0.202 30.489 30.300 -0.023 0.000 1.086 544 R HN 0.151 nan 8.270 nan 0.000 0.489 545 Q N 0.871 120.577 119.800 -0.157 0.000 2.297 545 Q HA -0.012 4.328 4.340 -0.000 0.000 0.267 545 Q C -0.829 174.893 176.000 -0.463 0.000 1.006 545 Q CA -0.139 55.473 55.803 -0.318 0.000 0.896 545 Q CB 0.888 29.373 28.738 -0.421 0.000 1.186 545 Q HN 0.418 nan 8.270 nan 0.000 0.392 546 Q N 3.890 123.483 119.800 -0.346 0.000 2.278 546 Q HA 0.292 4.632 4.340 -0.000 0.000 0.257 546 Q C -0.989 174.861 176.000 -0.250 0.000 0.928 546 Q CA -0.110 55.568 55.803 -0.210 0.000 0.932 546 Q CB 0.840 29.549 28.738 -0.048 0.000 1.221 546 Q HN 0.474 nan 8.270 nan 0.000 0.434 547 F N 2.348 122.394 119.950 0.160 0.000 2.378 547 F HA 0.400 4.927 4.527 -0.000 0.000 0.325 547 F C -1.632 174.254 175.800 0.143 0.000 1.097 547 F CA -2.417 55.675 58.000 0.154 0.000 1.079 547 F CB 0.076 39.167 39.000 0.152 0.000 1.240 547 F HN 0.317 nan 8.300 nan 0.000 0.519 548 P HA 0.000 nan 4.420 nan 0.000 0.268 548 P C 0.867 178.195 177.300 0.045 0.000 1.205 548 P CA -0.068 63.103 63.100 0.119 0.000 0.771 548 P CB 0.628 32.316 31.700 -0.020 0.000 0.858 549 V N 1.906 121.819 119.914 -0.001 0.000 2.469 549 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 549 V C 1.610 177.588 176.094 -0.193 0.000 1.064 549 V CA 2.112 64.345 62.300 -0.112 0.000 1.066 549 V CB -1.713 30.096 31.823 -0.023 0.000 0.667 549 V HN 0.618 nan 8.190 nan 0.000 0.461 550 E N 0.143 120.218 120.200 -0.207 0.000 2.409 550 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 550 E C 1.592 178.062 176.600 -0.217 0.000 1.024 550 E CA 1.679 57.933 56.400 -0.244 0.000 0.861 550 E CB -0.747 28.770 29.700 -0.306 0.000 0.788 550 E HN 0.845 nan 8.360 nan 0.000 0.521 551 H N -0.161 118.859 119.070 -0.082 0.000 2.520 551 H HA 0.288 4.844 4.556 0.000 0.000 0.284 551 H C -0.815 174.388 175.328 -0.208 0.000 1.037 551 H CA -0.603 55.380 56.048 -0.109 0.000 1.168 551 H CB 0.894 30.617 29.762 -0.064 0.000 1.497 551 H HN -0.037 nan 8.280 nan 0.000 0.547 552 V N 1.689 121.502 119.914 -0.168 0.000 2.407 552 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 552 V C -0.410 175.540 176.094 -0.239 0.000 1.018 552 V CA -0.879 61.237 62.300 -0.306 0.000 0.842 552 V CB 1.665 33.094 31.823 -0.658 0.000 0.996 552 V HN 0.183 nan 8.190 nan 0.000 0.426 553 Q N 3.107 122.803 119.800 -0.173 0.000 2.248 553 Q HA 0.720 5.060 4.340 -0.000 0.000 0.263 553 Q C -1.201 174.696 176.000 -0.171 0.000 1.007 553 Q CA -0.634 55.077 55.803 -0.154 0.000 0.877 553 Q CB 1.952 30.621 28.738 -0.115 0.000 1.315 553 Q HN 0.530 nan 8.270 nan 0.000 0.454 554 L N 2.220 123.316 121.223 -0.211 0.000 2.287 554 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 554 L C -1.111 175.639 176.870 -0.199 0.000 1.022 554 L CA -0.244 54.483 54.840 -0.189 0.000 0.814 554 L CB 0.872 42.803 42.059 -0.213 0.000 1.217 554 L HN 0.483 nan 8.230 nan 0.000 0.420 555 L N 2.430 123.558 121.223 -0.159 0.000 2.333 555 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 555 L C -0.184 176.603 176.870 -0.137 0.000 1.010 555 L CA -0.298 54.467 54.840 -0.126 0.000 0.818 555 L CB 1.771 43.785 42.059 -0.076 0.000 1.306 555 L HN 0.655 nan 8.230 nan 0.000 0.430 556 C N 3.303 122.571 119.300 -0.053 0.000 2.627 556 C HA 0.233 4.693 4.460 -0.000 0.000 0.404 556 C C 2.004 177.032 174.990 0.063 0.000 1.340 556 C CA -0.655 58.393 59.018 0.050 0.000 1.758 556 C CB -1.169 26.786 27.740 0.358 0.000 2.501 556 C HN 0.710 nan 8.230 nan 0.000 0.588 557 I N 4.645 125.240 120.570 0.042 0.000 2.423 557 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 557 I C 2.122 178.274 176.117 0.058 0.000 1.151 557 I CA 1.525 62.842 61.300 0.028 0.000 1.421 557 I CB -1.292 36.714 38.000 0.009 0.000 1.079 557 I HN 0.857 nan 8.210 nan 0.000 0.431 558 N N 1.138 119.903 118.700 0.108 0.000 2.182 558 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 558 N C 1.880 177.436 175.510 0.077 0.000 1.036 558 N CA 1.853 54.957 53.050 0.091 0.000 0.850 558 N CB 0.082 38.633 38.487 0.107 0.000 1.010 558 N HN 0.606 nan 8.380 nan 0.000 0.432 559 C N -0.327 119.034 119.300 0.101 0.000 2.735 559 C HA 0.500 4.960 4.460 -0.000 0.000 0.271 559 C C 1.403 176.434 174.990 0.069 0.000 1.281 559 C CA -0.215 58.852 59.018 0.081 0.000 1.719 559 C CB -0.756 27.040 27.740 0.093 0.000 2.024 559 C HN 0.579 nan 8.230 nan 0.000 0.566 560 M N -0.406 119.237 119.600 0.071 0.000 2.939 560 M HA -0.147 4.333 4.480 -0.000 0.000 0.202 560 M C 0.078 176.400 176.300 0.037 0.000 0.592 560 M CA 0.508 55.832 55.300 0.039 0.000 0.749 560 M CB -1.897 30.716 32.600 0.022 0.000 2.692 560 M HN 0.439 nan 8.290 nan 0.000 0.382 561 V N 1.435 121.391 119.914 0.071 0.000 2.775 561 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 561 V C 0.792 176.898 176.094 0.020 0.000 1.062 561 V CA 0.381 62.722 62.300 0.069 0.000 1.063 561 V CB 1.650 33.548 31.823 0.125 0.000 0.994 561 V HN 0.331 nan 8.190 nan 0.000 0.483 562 A N 5.213 128.022 122.820 -0.018 0.000 2.404 562 A HA 0.480 4.800 4.320 -0.000 0.000 0.273 562 A C 0.562 177.984 177.584 -0.270 0.000 1.144 562 A CA 0.320 52.286 52.037 -0.118 0.000 0.806 562 A CB 0.656 19.600 19.000 -0.094 0.000 1.080 562 A HN 1.761 nan 8.150 nan 0.000 0.509 563 V N 0.349 120.020 119.914 -0.405 0.000 3.485 563 V HA 0.670 4.790 4.120 -0.000 0.000 0.280 563 V C 0.590 176.325 176.094 -0.599 0.000 1.495 563 V CA 0.766 62.608 62.300 -0.765 0.000 1.018 563 V CB -0.388 31.258 31.823 -0.295 0.000 0.818 563 V HN 1.628 nan 8.190 nan 0.000 0.436 564 G N -0.651 107.872 108.800 -0.462 0.000 2.340 564 G HA2 0.573 4.532 3.960 -0.000 0.000 0.299 564 G HA3 0.573 4.532 3.960 -0.000 0.000 0.299 564 G C -2.106 172.405 174.900 -0.649 0.000 1.291 564 G CA -0.716 44.120 45.100 -0.440 0.000 0.841 564 G HN 0.455 nan 8.290 nan 0.000 0.500 565 H N -1.293 117.687 119.070 -0.151 0.000 2.600 565 H HA 0.510 5.065 4.556 -0.000 0.000 0.357 565 H C 1.220 176.437 175.328 -0.186 0.000 1.106 565 H CA 0.023 55.980 56.048 -0.152 0.000 1.193 565 H CB 2.168 31.864 29.762 -0.110 0.000 1.594 565 H HN 0.759 nan 8.280 nan 0.000 0.526 566 G N 0.625 109.342 108.800 -0.140 0.000 2.450 566 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 566 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 566 G C 1.601 176.427 174.900 -0.125 0.000 1.130 566 G CA 1.214 46.149 45.100 -0.274 0.000 0.760 566 G HN 0.627 nan 8.290 nan 0.000 0.557 567 S N 0.137 115.785 115.700 -0.087 0.000 2.555 567 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 567 S C 1.273 175.860 174.600 -0.022 0.000 0.978 567 S CA 1.227 59.398 58.200 -0.049 0.000 0.934 567 S CB 0.033 63.187 63.200 -0.077 0.000 0.766 567 S HN 0.276 nan 8.310 nan 0.000 0.533 568 D N 0.969 121.355 120.400 -0.023 0.000 2.349 568 D HA 0.285 4.925 4.640 -0.000 0.000 0.214 568 D C 0.205 176.459 176.300 -0.078 0.000 1.063 568 D CA 0.011 53.988 54.000 -0.037 0.000 0.847 568 D CB 0.124 40.903 40.800 -0.036 0.000 0.933 568 D HN 0.429 nan 8.370 nan 0.000 0.513 569 L N 1.450 122.634 121.223 -0.065 0.000 2.380 569 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 569 L C 0.629 177.443 176.870 -0.093 0.000 1.138 569 L CA -0.068 54.712 54.840 -0.099 0.000 0.832 569 L CB 0.675 42.714 42.059 -0.033 0.000 1.124 569 L HN -0.304 nan 8.230 nan 0.000 0.454 570 R N 2.188 122.590 120.500 -0.164 0.000 2.795 570 R HA 0.441 4.781 4.340 -0.000 0.000 0.275 570 R C -1.000 175.110 176.300 -0.318 0.000 0.981 570 R CA -0.995 55.017 56.100 -0.146 0.000 0.917 570 R CB 2.120 32.428 30.300 0.014 0.000 1.202 570 R HN 0.433 nan 8.270 nan 0.000 0.469 571 K N 1.329 121.548 120.400 -0.303 0.000 2.240 571 K HA 0.419 4.739 4.320 -0.000 0.000 0.271 571 K C -0.915 175.545 176.600 -0.233 0.000 1.018 571 K CA -0.457 55.560 56.287 -0.450 0.000 0.874 571 K CB 1.297 33.541 32.500 -0.425 0.000 1.098 571 K HN 0.217 nan 8.250 nan 0.000 0.458 572 V N 4.456 124.200 119.914 -0.285 0.000 2.417 572 V HA 0.144 4.264 4.120 -0.000 0.000 0.291 572 V C -0.178 175.867 176.094 -0.081 0.000 1.024 572 V CA -0.525 61.639 62.300 -0.226 0.000 0.861 572 V CB 1.273 32.758 31.823 -0.564 0.000 0.985 572 V HN 0.983 nan 8.190 nan 0.000 0.436 573 E N 3.729 123.942 120.200 0.020 0.000 2.297 573 E HA -0.304 4.046 4.350 -0.000 0.000 0.228 573 E C 1.337 177.958 176.600 0.035 0.000 1.213 573 E CA 0.536 56.992 56.400 0.093 0.000 0.712 573 E CB -1.240 28.590 29.700 0.217 0.000 1.202 573 E HN 1.409 nan 8.360 nan 0.000 0.376 574 G N -0.996 107.791 108.800 -0.020 0.000 2.855 574 G HA2 -0.502 3.458 3.960 -0.000 0.000 0.231 574 G HA3 -0.502 3.458 3.960 -0.000 0.000 0.231 574 G C 1.017 175.864 174.900 -0.089 0.000 1.242 574 G CA 1.681 46.754 45.100 -0.045 0.000 0.789 574 G HN 0.734 nan 8.290 nan 0.000 0.517 575 T N -2.643 111.838 114.554 -0.121 0.000 2.964 575 T HA 0.338 4.688 4.350 -0.000 0.000 0.249 575 T C 0.719 175.349 174.700 -0.117 0.000 1.000 575 T CA 0.637 62.667 62.100 -0.117 0.000 0.992 575 T CB 0.225 68.995 68.868 -0.162 0.000 1.087 575 T HN 0.581 nan 8.240 nan 0.000 0.489 576 H N 2.290 121.333 119.070 -0.046 0.000 2.944 576 H HA 0.272 4.828 4.556 -0.000 0.000 0.278 576 H C -0.027 175.113 175.328 -0.314 0.000 1.083 576 H CA -0.178 55.819 56.048 -0.085 0.000 1.479 576 H CB 0.125 29.813 29.762 -0.123 0.000 1.486 576 H HN 0.369 nan 8.280 nan 0.000 0.493 577 H N 3.153 122.003 119.070 -0.367 0.000 2.604 577 H HA 0.263 4.819 4.556 0.000 0.000 0.306 577 H C 0.032 175.101 175.328 -0.432 0.000 1.075 577 H CA -0.696 54.985 56.048 -0.612 0.000 1.357 577 H CB 1.111 30.029 29.762 -1.406 0.000 1.426 577 H HN 0.406 nan 8.280 nan 0.000 0.470 578 V N 1.514 121.225 119.914 -0.338 0.000 2.919 578 V HA 0.409 4.529 4.120 -0.000 0.000 0.316 578 V C -0.025 175.913 176.094 -0.261 0.000 1.077 578 V CA -1.130 60.988 62.300 -0.303 0.000 0.977 578 V CB 2.332 33.886 31.823 -0.448 0.000 1.039 578 V HN 0.649 nan 8.190 nan 0.000 0.441 579 N N 1.725 120.286 118.700 -0.232 0.000 2.424 579 N HA 0.366 5.106 4.740 -0.000 0.000 0.271 579 N C 0.227 175.686 175.510 -0.086 0.000 0.985 579 N CA 0.026 52.907 53.050 -0.283 0.000 0.921 579 N CB 1.997 40.022 38.487 -0.771 0.000 1.149 579 N HN 0.969 nan 8.380 nan 0.000 0.492 580 V N 0.933 120.837 119.914 -0.017 0.000 3.621 580 V HA 0.296 4.416 4.120 -0.000 0.000 0.285 580 V C 0.720 176.929 176.094 0.192 0.000 1.346 580 V CA -0.502 61.881 62.300 0.138 0.000 1.104 580 V CB -0.607 31.328 31.823 0.187 0.000 0.913 580 V HN 0.523 nan 8.190 nan 0.000 0.432 581 N N 2.984 121.768 118.700 0.140 0.000 2.452 581 N HA 0.182 4.922 4.740 -0.000 0.000 0.266 581 N C -1.100 174.556 175.510 0.243 0.000 1.175 581 N CA -1.292 51.863 53.050 0.175 0.000 0.945 581 N CB 1.799 40.396 38.487 0.183 0.000 1.063 581 N HN 0.202 nan 8.380 nan 0.000 0.472 582 P HA -0.122 nan 4.420 nan 0.000 0.218 582 P C 0.408 177.825 177.300 0.195 0.000 1.148 582 P CA 1.129 64.333 63.100 0.173 0.000 0.822 582 P CB 0.408 32.166 31.700 0.098 0.000 0.784 583 N N -0.965 117.865 118.700 0.216 0.000 2.512 583 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 583 N C 1.316 177.049 175.510 0.373 0.000 1.073 583 N CA 0.288 53.475 53.050 0.229 0.000 0.911 583 N CB -0.987 37.639 38.487 0.232 0.000 0.964 583 N HN 0.117 nan 8.380 nan 0.000 0.447 584 F N 1.571 121.696 119.950 0.292 0.000 2.408 584 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 584 F C 2.308 178.346 175.800 0.397 0.000 1.090 584 F CA 0.484 58.750 58.000 0.444 0.000 1.427 584 F CB -0.265 38.975 39.000 0.401 0.000 1.070 584 F HN -0.068 nan 8.300 nan 0.000 0.549 585 S N 0.196 115.957 115.700 0.102 0.000 2.399 585 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 585 S C 1.597 175.864 174.600 -0.555 0.000 1.022 585 S CA 1.525 59.445 58.200 -0.466 0.000 0.983 585 S CB -0.598 62.475 63.200 -0.212 0.000 0.803 585 S HN 0.611 nan 8.310 nan 0.000 0.480 586 N N -0.749 117.753 118.700 -0.330 0.000 2.585 586 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 586 N C 0.392 175.527 175.510 -0.625 0.000 1.102 586 N CA 0.823 53.587 53.050 -0.478 0.000 0.920 586 N CB -0.030 38.139 38.487 -0.530 0.000 0.963 586 N HN 0.510 nan 8.380 nan 0.000 0.447 587 Y N -1.328 118.844 120.300 -0.213 0.000 2.445 587 Y HA 0.189 4.739 4.550 -0.000 0.000 0.247 587 Y C -0.269 175.567 175.900 -0.106 0.000 1.129 587 Y CA -0.771 57.289 58.100 -0.067 0.000 1.251 587 Y CB 0.215 38.728 38.460 0.088 0.000 1.176 587 Y HN 0.028 nan 8.280 nan 0.000 0.522 588 Y N -2.210 117.997 120.300 -0.156 0.000 2.576 588 Y HA 0.672 5.222 4.550 -0.000 0.000 0.346 588 Y C -0.830 174.947 175.900 -0.205 0.000 1.018 588 Y CA -1.878 56.037 58.100 -0.307 0.000 1.050 588 Y CB 0.950 39.218 38.460 -0.320 0.000 1.280 588 Y HN -0.278 nan 8.280 nan 0.000 0.474 589 N N 0.546 119.232 118.700 -0.023 0.000 2.459 589 N HA 0.600 5.340 4.740 -0.000 0.000 0.288 589 N C -1.417 174.178 175.510 0.140 0.000 1.186 589 N CA -0.666 52.380 53.050 -0.007 0.000 0.917 589 N CB 2.421 40.871 38.487 -0.062 0.000 1.219 589 N HN 0.520 nan 8.380 nan 0.000 0.525 590 V N 0.243 120.218 119.914 0.102 0.000 2.555 590 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 590 V C 0.877 177.000 176.094 0.048 0.000 1.038 590 V CA -0.660 61.706 62.300 0.110 0.000 0.887 590 V CB 1.619 33.527 31.823 0.141 0.000 0.991 590 V HN 0.679 nan 8.190 nan 0.000 0.434 591 S N 3.063 118.785 115.700 0.038 0.000 2.401 591 S HA 0.476 4.946 4.470 -0.000 0.000 0.249 591 S C 0.169 174.785 174.600 0.027 0.000 1.237 591 S CA -0.312 57.901 58.200 0.021 0.000 1.000 591 S CB 0.418 63.628 63.200 0.017 0.000 1.013 591 S HN 0.726 nan 8.310 nan 0.000 0.494 592 R N 1.158 121.672 120.500 0.023 0.000 2.625 592 R HA 0.443 4.783 4.340 -0.000 0.000 0.286 592 R C -1.563 174.752 176.300 0.025 0.000 1.406 592 R CA -0.413 55.702 56.100 0.024 0.000 1.052 592 R CB 1.028 31.338 30.300 0.017 0.000 1.203 592 R HN 0.649 nan 8.270 nan 0.000 0.502 601 F N 2.180 122.160 119.950 0.050 0.000 2.572 601 F HA 0.469 4.996 4.527 -0.000 0.000 0.370 601 F C 1.789 177.661 175.800 0.121 0.000 1.103 601 F CA 0.353 58.390 58.000 0.061 0.000 1.286 601 F CB 0.514 39.517 39.000 0.005 0.000 1.105 601 F HN 0.917 nan 8.300 nan 0.000 0.583 602 K N 0.304 120.903 120.400 0.331 0.000 2.116 602 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 602 K C 0.255 176.970 176.600 0.192 0.000 1.052 602 K CA 1.655 58.070 56.287 0.213 0.000 0.952 602 K CB 0.079 32.677 32.500 0.164 0.000 0.729 602 K HN 0.520 nan 8.250 nan 0.000 0.446 603 D N -1.098 119.451 120.400 0.248 0.000 2.469 603 D HA 0.120 4.760 4.640 -0.000 0.000 0.213 603 D C -0.775 175.495 176.300 -0.049 0.000 1.135 603 D CA 0.096 54.136 54.000 0.066 0.000 0.834 603 D CB 0.334 41.111 40.800 -0.037 0.000 1.009 603 D HN 0.131 nan 8.370 nan 0.000 0.507 604 W N 1.880 123.241 121.300 0.102 0.000 2.864 604 W HA 0.313 4.973 4.660 0.000 0.000 0.343 604 W C -0.059 176.592 176.519 0.220 0.000 1.109 604 W CA -1.047 56.352 57.345 0.090 0.000 1.192 604 W CB 1.256 30.591 29.460 -0.209 0.000 1.426 604 W HN -0.356 nan 8.180 nan 0.000 0.529 605 K N 2.136 122.782 120.400 0.411 0.000 2.240 605 K HA 0.606 4.926 4.320 -0.000 0.000 0.271 605 K C -2.638 174.181 176.600 0.365 0.000 1.018 605 K CA -1.675 54.811 56.287 0.332 0.000 0.874 605 K CB 1.446 34.062 32.500 0.192 0.000 1.098 605 K HN -0.039 nan 8.250 nan 0.000 0.458 606 P HA -0.012 nan 4.420 nan 0.000 0.269 606 P C -0.163 177.261 177.300 0.205 0.000 1.205 606 P CA 0.092 63.398 63.100 0.343 0.000 0.780 606 P CB 0.854 32.646 31.700 0.153 0.000 0.858 607 G N 0.106 109.009 108.800 0.173 0.000 3.039 607 G HA2 0.562 4.522 3.960 -0.000 0.000 0.202 607 G HA3 0.562 4.522 3.960 -0.000 0.000 0.202 607 G C -0.258 174.699 174.900 0.095 0.000 1.151 607 G CA -0.206 44.967 45.100 0.120 0.000 0.836 607 G HN 0.631 nan 8.290 nan 0.000 0.598 608 G N -0.839 108.012 108.800 0.084 0.000 2.554 608 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 608 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 608 G C 0.095 175.034 174.900 0.064 0.000 1.259 608 G CA -0.052 45.089 45.100 0.068 0.000 0.843 608 G HN 0.643 nan 8.290 nan 0.000 0.582 609 V N 2.383 122.325 119.914 0.047 0.000 2.740 609 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 609 V C 0.440 176.547 176.094 0.022 0.000 1.054 609 V CA -0.227 62.094 62.300 0.036 0.000 1.106 609 V CB 1.121 32.956 31.823 0.021 0.000 0.957 609 V HN 0.396 nan 8.190 nan 0.000 0.486 610 I N 4.604 125.178 120.570 0.007 0.000 2.336 610 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 610 I C 0.257 176.292 176.117 -0.137 0.000 0.991 610 I CA 0.342 61.613 61.300 -0.050 0.000 1.227 610 I CB 1.352 39.297 38.000 -0.091 0.000 1.366 610 I HN 0.821 nan 8.210 nan 0.000 0.466 611 S N 5.007 120.546 115.700 -0.269 0.000 2.546 611 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 611 S C -0.500 173.590 174.600 -0.850 0.000 1.121 611 S CA -0.800 57.086 58.200 -0.523 0.000 0.887 611 S CB 1.590 64.625 63.200 -0.274 0.000 1.094 611 S HN 0.703 nan 8.310 nan 0.000 0.474 612 C N 3.708 122.257 119.300 -1.251 0.000 2.633 612 C HA 0.278 4.738 4.460 -0.000 0.000 0.415 612 C C 2.108 176.849 174.990 -0.414 0.000 1.393 612 C CA -0.008 58.366 59.018 -1.073 0.000 1.700 612 C CB -0.806 26.679 27.740 -0.426 0.000 2.541 612 C HN 1.164 nan 8.230 nan 0.000 0.603 613 R N 3.670 124.015 120.500 -0.258 0.000 2.148 613 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 613 R C 1.924 178.185 176.300 -0.066 0.000 1.103 613 R CA 2.296 58.315 56.100 -0.135 0.000 0.983 613 R CB -0.293 29.939 30.300 -0.114 0.000 0.874 613 R HN 0.928 nan 8.270 nan 0.000 0.451 614 N N -0.608 118.089 118.700 -0.005 0.000 2.135 614 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 614 N C 1.451 176.968 175.510 0.011 0.000 1.027 614 N CA 1.659 54.729 53.050 0.035 0.000 0.849 614 N CB 0.131 38.683 38.487 0.109 0.000 1.002 614 N HN 0.444 nan 8.380 nan 0.000 0.425 615 C N -2.966 116.333 119.300 -0.001 0.000 3.911 615 C HA 0.667 5.127 4.460 -0.000 0.000 0.318 615 C C 1.376 176.345 174.990 -0.035 0.000 1.643 615 C CA 0.225 59.243 59.018 -0.000 0.000 1.845 615 C CB 0.010 27.774 27.740 0.039 0.000 2.981 615 C HN 0.476 nan 8.230 nan 0.000 0.656 616 G N 1.521 110.262 108.800 -0.098 0.000 2.162 616 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 616 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 616 G C -0.190 174.632 174.900 -0.130 0.000 0.976 616 G CA 0.777 45.801 45.100 -0.127 0.000 0.655 616 G HN 0.936 nan 8.290 nan 0.000 0.533 617 E N 0.168 120.307 120.200 -0.102 0.000 2.442 617 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 617 E C 0.660 177.155 176.600 -0.175 0.000 1.004 617 E CA -0.031 56.346 56.400 -0.038 0.000 0.928 617 E CB 0.717 30.502 29.700 0.141 0.000 0.937 617 E HN 0.365 nan 8.360 nan 0.000 0.446 618 V N 6.515 126.410 119.914 -0.032 0.000 2.461 618 V HA 0.045 4.165 4.120 -0.000 0.000 0.275 618 V C 0.281 176.495 176.094 0.200 0.000 1.047 618 V CA -0.315 61.974 62.300 -0.019 0.000 0.955 618 V CB 0.752 32.589 31.823 0.023 0.000 0.988 618 V HN 0.815 nan 8.190 nan 0.000 0.471 619 W N 3.340 124.668 121.300 0.047 0.000 2.683 619 W HA 0.492 5.152 4.660 -0.000 0.000 0.267 619 W C 1.182 177.747 176.519 0.076 0.000 1.243 619 W CA 0.581 57.966 57.345 0.067 0.000 1.380 619 W CB -0.239 29.271 29.460 0.084 0.000 1.063 619 W HN 0.797 nan 8.180 nan 0.000 0.599 620 G N -0.138 108.819 108.800 0.262 0.000 2.563 620 G HA2 0.323 4.283 3.960 -0.000 0.000 0.068 620 G HA3 0.323 4.283 3.960 -0.000 0.000 0.068 620 G C -1.359 173.616 174.900 0.125 0.000 1.001 620 G CA -0.079 45.136 45.100 0.191 0.000 1.188 620 G HN 0.159 nan 8.290 nan 0.000 0.512 621 L N -2.294 118.998 121.223 0.115 0.000 2.671 621 L HA 0.802 5.142 4.340 -0.000 0.000 0.259 621 L C -0.960 175.947 176.870 0.062 0.000 1.021 621 L CA -0.980 53.917 54.840 0.095 0.000 0.871 621 L CB 1.814 43.956 42.059 0.139 0.000 1.472 621 L HN 0.647 nan 8.230 nan 0.000 0.410 622 Q N 1.422 121.259 119.800 0.063 0.000 2.306 622 Q HA 0.530 4.870 4.340 -0.000 0.000 0.241 622 Q C -1.084 174.940 176.000 0.040 0.000 0.948 622 Q CA -0.461 55.365 55.803 0.038 0.000 0.886 622 Q CB 1.673 30.460 28.738 0.082 0.000 1.227 622 Q HN 0.710 nan 8.270 nan 0.000 0.457 623 M N 4.633 124.191 119.600 -0.070 0.000 2.151 623 M HA 0.468 4.948 4.480 -0.000 0.000 0.290 623 M C -1.916 174.448 176.300 0.106 0.000 0.965 623 M CA -0.384 54.804 55.300 -0.187 0.000 0.930 623 M CB 0.964 33.090 32.600 -0.790 0.000 1.560 623 M HN 0.560 nan 8.290 nan 0.000 0.438 624 I N 4.573 125.356 120.570 0.354 0.000 2.509 624 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 624 I C -1.681 174.695 176.117 0.431 0.000 1.020 624 I CA -0.939 60.607 61.300 0.411 0.000 1.088 624 I CB 2.269 40.397 38.000 0.214 0.000 1.267 624 I HN 0.711 nan 8.210 nan 0.000 0.430 625 Y N 6.742 127.082 120.300 0.066 0.000 2.330 625 Y HA 0.392 4.942 4.550 -0.000 0.000 0.324 625 Y C 0.140 175.987 175.900 -0.089 0.000 1.093 625 Y CA -0.528 57.403 58.100 -0.282 0.000 1.103 625 Y CB 0.784 38.619 38.460 -1.043 0.000 1.183 625 Y HN 0.653 nan 8.280 nan 0.000 0.433 626 K N 0.964 120.969 120.400 -0.659 0.000 1.791 626 K HA -0.313 4.007 4.320 -0.000 0.000 0.140 626 K C 1.362 177.882 176.600 -0.135 0.000 1.312 626 K CA 2.323 58.328 56.287 -0.470 0.000 0.382 626 K CB -1.705 30.425 32.500 -0.616 0.000 0.635 626 K HN 0.656 nan 8.250 nan 0.000 0.838 627 S N -0.439 115.237 115.700 -0.040 0.000 2.489 627 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 627 S C 0.477 175.149 174.600 0.120 0.000 0.995 627 S CA 0.616 58.843 58.200 0.046 0.000 0.934 627 S CB -0.021 63.215 63.200 0.059 0.000 0.771 627 S HN 0.481 nan 8.310 nan 0.000 0.522 628 V N 2.076 122.104 119.914 0.189 0.000 2.407 628 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 628 V C -0.921 175.359 176.094 0.310 0.000 1.037 628 V CA -0.666 61.799 62.300 0.274 0.000 0.900 628 V CB 1.114 33.147 31.823 0.350 0.000 0.983 628 V HN 0.236 nan 8.190 nan 0.000 0.459 629 K N 6.805 127.351 120.400 0.243 0.000 2.221 629 K HA 0.700 5.020 4.320 -0.000 0.000 0.258 629 K C -1.352 175.308 176.600 0.101 0.000 0.944 629 K CA -0.644 55.758 56.287 0.192 0.000 0.823 629 K CB 2.375 34.972 32.500 0.162 0.000 1.113 629 K HN 0.674 nan 8.250 nan 0.000 0.431 630 L N 3.670 124.858 121.223 -0.058 0.000 2.386 630 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 630 L C -2.433 174.333 176.870 -0.173 0.000 0.993 630 L CA -2.254 52.458 54.840 -0.213 0.000 0.819 630 L CB 2.457 44.138 42.059 -0.630 0.000 1.294 630 L HN 0.407 nan 8.230 nan 0.000 0.414 631 P HA 0.174 nan 4.420 nan 0.000 0.287 631 P C -0.807 176.434 177.300 -0.099 0.000 1.294 631 P CA -0.290 62.761 63.100 -0.081 0.000 0.776 631 P CB 1.637 33.330 31.700 -0.012 0.000 0.889 632 V N 5.722 125.588 119.914 -0.080 0.000 2.394 632 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 632 V C 0.636 176.803 176.094 0.122 0.000 1.031 632 V CA -0.553 61.727 62.300 -0.033 0.000 0.881 632 V CB 1.158 32.962 31.823 -0.031 0.000 0.982 632 V HN 0.389 nan 8.190 nan 0.000 0.451 633 L N 5.330 126.654 121.223 0.168 0.000 2.317 633 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 633 L C 0.153 177.326 176.870 0.505 0.000 1.024 633 L CA -0.668 54.363 54.840 0.319 0.000 0.810 633 L CB 1.437 43.687 42.059 0.317 0.000 1.240 633 L HN 0.520 nan 8.230 nan 0.000 0.427 634 K N 1.751 122.371 120.400 0.367 0.000 2.227 634 K HA 0.134 4.454 4.320 -0.000 0.000 0.280 634 K C 0.780 177.363 176.600 -0.028 0.000 1.041 634 K CA -0.423 56.018 56.287 0.256 0.000 0.905 634 K CB 2.390 34.979 32.500 0.148 0.000 1.068 634 K HN 0.394 nan 8.250 nan 0.000 0.470 635 V N 3.852 123.434 119.914 -0.554 0.000 2.453 635 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 635 V C 1.787 177.498 176.094 -0.638 0.000 1.068 635 V CA 1.858 63.337 62.300 -1.369 0.000 1.070 635 V CB -0.247 30.457 31.823 -1.866 0.000 0.664 635 V HN 0.679 nan 8.190 nan 0.000 0.461 636 R N 0.359 120.650 120.500 -0.347 0.000 2.235 636 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 636 R C 2.446 178.676 176.300 -0.117 0.000 1.059 636 R CA 1.303 57.282 56.100 -0.202 0.000 0.997 636 R CB -0.769 29.458 30.300 -0.122 0.000 0.884 636 R HN 0.788 nan 8.270 nan 0.000 0.462 637 S N -0.869 114.783 115.700 -0.080 0.000 2.527 637 S HA 0.112 4.582 4.470 -0.000 0.000 0.222 637 S C 0.934 175.458 174.600 -0.127 0.000 0.985 637 S CA 0.096 58.300 58.200 0.007 0.000 0.921 637 S CB 0.202 63.504 63.200 0.170 0.000 0.772 637 S HN -0.055 nan 8.310 nan 0.000 0.529 638 M N 2.021 121.503 119.600 -0.196 0.000 2.205 638 M HA 0.501 4.981 4.480 -0.000 0.000 0.344 638 M C -1.099 175.105 176.300 -0.161 0.000 1.085 638 M CA -0.819 54.352 55.300 -0.214 0.000 1.001 638 M CB 1.397 33.898 32.600 -0.165 0.000 1.626 638 M HN 0.241 nan 8.290 nan 0.000 0.442 639 L N 5.322 126.470 121.223 -0.125 0.000 2.264 639 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 639 L C -1.140 175.684 176.870 -0.077 0.000 1.044 639 L CA -0.093 54.694 54.840 -0.087 0.000 0.807 639 L CB 0.618 42.640 42.059 -0.062 0.000 1.192 639 L HN 0.597 nan 8.230 nan 0.000 0.425 640 L N 4.964 126.157 121.223 -0.050 0.000 2.260 640 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 640 L C 0.197 177.032 176.870 -0.059 0.000 1.057 640 L CA -0.249 54.575 54.840 -0.026 0.000 0.811 640 L CB 0.953 43.054 42.059 0.070 0.000 1.184 640 L HN 0.619 nan 8.230 nan 0.000 0.429 641 E N 3.173 123.317 120.200 -0.093 0.000 2.044 641 E HA 0.213 4.563 4.350 -0.000 0.000 0.282 641 E C -0.253 176.242 176.600 -0.175 0.000 1.031 641 E CA -0.407 55.926 56.400 -0.113 0.000 0.824 641 E CB 0.889 30.529 29.700 -0.101 0.000 1.076 641 E HN 0.640 nan 8.360 nan 0.000 0.395 642 T N 1.011 115.427 114.554 -0.230 0.000 2.948 642 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 642 T C -1.953 172.509 174.700 -0.396 0.000 1.019 642 T CA -1.982 59.845 62.100 -0.455 0.000 1.013 642 T CB 1.464 69.918 68.868 -0.691 0.000 1.117 642 T HN 0.149 nan 8.240 nan 0.000 0.533 643 P HA 0.049 nan 4.420 nan 0.000 0.225 643 P C 0.810 178.013 177.300 -0.161 0.000 1.148 643 P CA 0.849 63.781 63.100 -0.281 0.000 0.779 643 P CB 0.055 31.594 31.700 -0.268 0.000 0.780 644 Q N -1.108 118.594 119.800 -0.164 0.000 2.198 644 Q HA 0.411 4.751 4.340 -0.000 0.000 0.209 644 Q C 0.607 176.586 176.000 -0.035 0.000 0.848 644 Q CA -0.043 55.747 55.803 -0.021 0.000 0.974 644 Q CB 0.563 29.376 28.738 0.125 0.000 1.115 644 Q HN 0.136 nan 8.270 nan 0.000 0.494 645 G N 0.781 109.529 108.800 -0.086 0.000 2.373 645 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.634 645 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.634 645 G C -1.393 173.467 174.900 -0.066 0.000 1.267 645 G CA -1.216 43.848 45.100 -0.061 0.000 1.008 645 G HN 0.123 nan 8.290 nan 0.000 0.497 646 R N 0.344 120.816 120.500 -0.045 0.000 2.196 646 R HA 0.543 4.883 4.340 -0.000 0.000 0.340 646 R C 0.575 176.858 176.300 -0.028 0.000 1.043 646 R CA -0.271 55.803 56.100 -0.044 0.000 0.883 646 R CB 0.514 30.790 30.300 -0.040 0.000 1.078 646 R HN 0.677 nan 8.270 nan 0.000 0.462 647 I N -0.688 119.869 120.570 -0.022 0.000 2.693 647 I HA 0.487 4.657 4.170 -0.000 0.000 0.303 647 I C -0.759 175.339 176.117 -0.031 0.000 1.025 647 I CA -1.281 60.012 61.300 -0.012 0.000 1.086 647 I CB 2.135 40.147 38.000 0.020 0.000 1.268 647 I HN 0.439 nan 8.210 nan 0.000 0.440 648 Q N 3.916 123.688 119.800 -0.047 0.000 2.333 648 Q HA 0.783 5.123 4.340 -0.000 0.000 0.267 648 Q C -1.492 174.447 176.000 -0.102 0.000 1.012 648 Q CA -0.571 55.181 55.803 -0.085 0.000 0.824 648 Q CB 2.094 30.783 28.738 -0.081 0.000 1.290 648 Q HN 0.960 nan 8.270 nan 0.000 0.449 649 A N 3.296 126.016 122.820 -0.166 0.000 2.325 649 A HA 0.394 4.713 4.320 -0.000 0.000 0.333 649 A C 0.253 177.705 177.584 -0.220 0.000 1.155 649 A CA -0.512 51.418 52.037 -0.178 0.000 0.814 649 A CB 0.953 19.829 19.000 -0.207 0.000 1.206 649 A HN 1.006 nan 8.150 nan 0.000 0.482 650 K N 0.869 121.172 120.400 -0.162 0.000 2.243 650 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 650 K C -0.033 176.459 176.600 -0.179 0.000 1.051 650 K CA 0.938 57.136 56.287 -0.149 0.000 0.970 650 K CB 0.000 32.444 32.500 -0.093 0.000 0.755 650 K HN 0.514 nan 8.250 nan 0.000 0.465 651 K N -0.435 119.855 120.400 -0.184 0.000 2.469 651 K HA 0.166 4.486 4.320 -0.000 0.000 0.254 651 K C -0.671 175.808 176.600 -0.203 0.000 0.939 651 K CA -0.863 55.321 56.287 -0.172 0.000 0.812 651 K CB 1.109 33.566 32.500 -0.070 0.000 1.301 651 K HN 0.004 nan 8.250 nan 0.000 0.433 652 W N 1.104 122.272 121.300 -0.220 0.000 2.331 652 W HA -0.252 4.408 4.660 0.000 0.000 0.291 652 W C 2.298 178.660 176.519 -0.262 0.000 1.214 652 W CA 1.742 58.858 57.345 -0.381 0.000 1.228 652 W CB 0.096 29.103 29.460 -0.754 0.000 1.135 652 W HN 0.699 nan 8.180 nan 0.000 0.537 653 S N -0.054 115.697 115.700 0.086 0.000 2.481 653 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 653 S C 1.510 176.101 174.600 -0.015 0.000 0.996 653 S CA 0.519 58.747 58.200 0.046 0.000 0.942 653 S CB -0.176 63.049 63.200 0.041 0.000 0.768 653 S HN 0.173 nan 8.310 nan 0.000 0.520 654 R N 1.757 122.230 120.500 -0.045 0.000 2.359 654 R HA 0.264 4.604 4.340 -0.000 0.000 0.231 654 R C 0.555 176.811 176.300 -0.074 0.000 0.913 654 R CA 0.149 56.215 56.100 -0.057 0.000 1.075 654 R CB -0.319 29.944 30.300 -0.061 0.000 1.087 654 R HN 0.578 nan 8.270 nan 0.000 0.515 655 V N 0.499 120.337 119.914 -0.127 0.000 2.686 655 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 655 V C -1.880 174.127 176.094 -0.146 0.000 1.055 655 V CA -1.683 60.509 62.300 -0.180 0.000 1.050 655 V CB 1.054 32.643 31.823 -0.389 0.000 0.984 655 V HN -0.043 nan 8.190 nan 0.000 0.482 656 P HA 0.255 nan 4.420 nan 0.000 0.237 656 P C -0.713 176.873 177.300 0.476 0.000 1.723 656 P CA 0.242 63.502 63.100 0.265 0.000 0.882 656 P CB -1.084 30.896 31.700 0.467 0.000 1.810 657 F N -4.190 115.858 119.950 0.162 0.000 2.858 657 F HA 0.567 5.094 4.527 -0.000 0.000 0.319 657 F C -1.235 174.629 175.800 0.106 0.000 1.166 657 F CA -1.430 56.656 58.000 0.143 0.000 0.899 657 F CB 0.505 39.611 39.000 0.177 0.000 1.332 657 F HN -0.361 nan 8.300 nan 0.000 0.461 658 S N 1.392 117.229 115.700 0.228 0.000 2.498 658 S HA 0.618 5.087 4.470 -0.000 0.000 0.324 658 S C -1.074 173.606 174.600 0.134 0.000 1.071 658 S CA -0.549 57.703 58.200 0.087 0.000 1.113 658 S CB 0.770 64.012 63.200 0.070 0.000 0.976 658 S HN 0.599 nan 8.310 nan 0.000 0.462 659 V N 8.448 128.394 119.914 0.055 0.000 2.439 659 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 659 V C -1.774 174.304 176.094 -0.026 0.000 1.040 659 V CA -1.321 61.006 62.300 0.046 0.000 1.002 659 V CB 0.157 31.974 31.823 -0.009 0.000 1.000 659 V HN 0.675 nan 8.190 nan 0.000 0.477 660 P HA 0.282 nan 4.420 nan 0.000 0.279 660 P C -0.639 176.622 177.300 -0.064 0.000 1.282 660 P CA -0.661 62.420 63.100 -0.031 0.000 0.788 660 P CB 0.600 32.291 31.700 -0.015 0.000 1.139 661 D N -0.474 119.897 120.400 -0.049 0.000 2.304 661 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 661 D C -0.223 176.070 176.300 -0.011 0.000 1.089 661 D CA -0.104 53.874 54.000 -0.037 0.000 0.910 661 D CB 0.181 40.969 40.800 -0.020 0.000 1.199 661 D HN 0.209 nan 8.370 nan 0.000 0.426 662 F N 1.987 121.860 119.950 -0.129 0.000 2.529 662 F HA 0.075 4.602 4.527 -0.000 0.000 0.365 662 F C 0.344 176.124 175.800 -0.033 0.000 1.102 662 F CA 0.117 58.044 58.000 -0.121 0.000 1.271 662 F CB 0.552 39.437 39.000 -0.192 0.000 1.120 662 F HN 0.043 nan 8.300 nan 0.000 0.579 663 D N 6.195 126.068 120.400 -0.879 0.000 2.505 663 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 663 D C 0.456 176.302 176.300 -0.756 0.000 1.164 663 D CA -0.412 53.270 54.000 -0.530 0.000 0.870 663 D CB 0.627 41.270 40.800 -0.261 0.000 1.160 663 D HN 0.516 nan 8.370 nan 0.000 0.549 664 F N 3.058 122.690 119.950 -0.531 0.000 2.161 664 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 664 F C 1.872 177.627 175.800 -0.075 0.000 1.089 664 F CA 0.979 58.857 58.000 -0.202 0.000 1.282 664 F CB 0.142 39.198 39.000 0.094 0.000 1.010 664 F HN 0.415 nan 8.300 nan 0.000 0.485 665 L N 0.004 121.318 121.223 0.152 0.000 2.056 665 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 665 L C 2.375 179.264 176.870 0.032 0.000 1.078 665 L CA 1.721 56.626 54.840 0.108 0.000 0.749 665 L CB -1.122 40.971 42.059 0.056 0.000 0.901 665 L HN 0.100 nan 8.230 nan 0.000 0.433 666 Q N -1.029 118.743 119.800 -0.048 0.000 2.050 666 Q HA -0.274 4.065 4.340 -0.000 0.000 0.202 666 Q C 2.270 178.252 176.000 -0.029 0.000 0.980 666 Q CA 1.909 57.678 55.803 -0.056 0.000 0.840 666 Q CB -0.509 28.169 28.738 -0.100 0.000 0.898 666 Q HN 0.626 nan 8.270 nan 0.000 0.424 667 H N -0.178 118.775 119.070 -0.196 0.000 2.289 667 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 667 H C 2.243 177.556 175.328 -0.025 0.000 1.091 667 H CA 2.126 58.104 56.048 -0.117 0.000 1.274 667 H CB -0.375 29.292 29.762 -0.157 0.000 1.364 667 H HN 0.250 nan 8.280 nan 0.000 0.490 668 C N 0.240 119.563 119.300 0.037 0.000 2.413 668 C HA -0.138 4.322 4.460 -0.000 0.000 0.278 668 C C 3.124 178.106 174.990 -0.013 0.000 1.224 668 C CA 1.253 60.289 59.018 0.029 0.000 1.732 668 C CB -1.489 26.331 27.740 0.134 0.000 2.050 668 C HN 0.792 nan 8.230 nan 0.000 0.463 669 A N 1.346 124.166 122.820 0.001 0.000 1.903 669 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 669 A C 2.093 179.659 177.584 -0.029 0.000 1.191 669 A CA 2.411 54.443 52.037 -0.009 0.000 0.638 669 A CB -0.842 18.154 19.000 -0.006 0.000 0.823 669 A HN 0.866 nan 8.150 nan 0.000 0.451 670 E N -1.101 119.069 120.200 -0.050 0.000 2.299 670 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 670 E C -0.063 176.491 176.600 -0.076 0.000 0.998 670 E CA 0.598 56.966 56.400 -0.054 0.000 0.851 670 E CB -0.255 29.419 29.700 -0.042 0.000 0.795 670 E HN 0.516 nan 8.360 nan 0.000 0.492 671 N N 1.401 120.025 118.700 -0.127 0.000 3.025 671 N HA 0.228 4.968 4.740 -0.000 0.000 0.315 671 N C -0.867 174.604 175.510 -0.065 0.000 1.511 671 N CA 0.029 53.003 53.050 -0.126 0.000 1.097 671 N CB 0.738 39.072 38.487 -0.254 0.000 1.395 671 N HN 0.144 nan 8.380 nan 0.000 0.511 672 L N 0.000 121.202 121.223 -0.036 0.000 2.949 672 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 672 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 672 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 672 L HN 0.000 nan 8.230 nan 0.000 0.502