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 3l56_1_A DATA FIRST_RESID 540 DATA SEQUENCE NGPESVLVNT YQWIIRNWET VKIQWSQDPT MLYNKMEFEP FQSLVPKAAR DATA SEQUENCE GQYSGFVRTL FQQMRDVLGT FDTVQIIKLL PFAAAPPKQS RMQFSSLTVN DATA SEQUENCE VRGSGMRILV RGNSPVFNYN KATKRLTVLG KDAGALTXXX XXXXXGVESA DATA SEQUENCE VLRGFLILGK EDKRYGPALS INELSNLAKG EKANVLIGQG DVVLVMKRKR DATA SEQUENCE DS 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 540 N HA 0.000 nan 4.740 nan 0.000 0.220 540 N C 0.000 175.510 175.510 0.000 0.000 1.280 540 N CA 0.000 53.051 53.050 0.002 0.000 0.885 540 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 541 G N 0.976 109.778 108.800 0.003 0.000 2.636 541 G HA2 0.524 4.528 3.960 0.074 0.000 0.246 541 G HA3 0.524 4.528 3.960 0.074 0.000 0.246 541 G C -0.558 174.341 174.900 -0.002 0.000 1.216 541 G CA -0.455 44.645 45.100 0.000 0.000 0.854 541 G HN 0.417 nan 8.290 nan 0.000 0.572 542 P HA -0.120 nan 4.420 nan 0.000 0.216 542 P C 1.114 178.410 177.300 -0.007 0.000 1.150 542 P CA 1.293 64.379 63.100 -0.023 0.000 0.837 542 P CB 0.326 32.008 31.700 -0.031 0.000 0.786 543 E N 0.582 120.788 120.200 0.010 0.000 2.051 543 E HA -0.143 4.251 4.350 0.074 0.000 0.192 543 E C 2.338 178.967 176.600 0.048 0.000 0.991 543 E CA 2.055 58.474 56.400 0.031 0.000 0.799 543 E CB -0.862 28.856 29.700 0.030 0.000 0.748 543 E HN 0.391 nan 8.360 nan 0.000 0.449 544 S N -0.111 115.613 115.700 0.039 0.000 2.436 544 S HA -0.055 4.459 4.470 0.074 0.000 0.228 544 S C 2.150 176.784 174.600 0.058 0.000 1.014 544 S CA 0.601 58.832 58.200 0.051 0.000 0.950 544 S CB -0.386 62.837 63.200 0.039 0.000 0.784 544 S HN 0.061 nan 8.310 nan 0.000 0.504 545 V N 2.328 122.263 119.914 0.036 0.000 2.332 545 V HA -0.153 4.011 4.120 0.074 0.000 0.248 545 V C 2.521 178.660 176.094 0.075 0.000 1.055 545 V CA 1.861 64.181 62.300 0.034 0.000 1.038 545 V CB -0.809 31.011 31.823 -0.006 0.000 0.651 545 V HN 0.477 nan 8.190 nan 0.000 0.450 546 L N -0.864 120.406 121.223 0.077 0.000 2.027 546 L HA -0.118 4.266 4.340 0.074 0.000 0.206 546 L C 2.476 179.517 176.870 0.285 0.000 1.074 546 L CA 1.057 55.999 54.840 0.171 0.000 0.745 546 L CB -0.686 41.467 42.059 0.155 0.000 0.898 546 L HN 0.174 nan 8.230 nan 0.000 0.433 547 V N 0.365 120.411 119.914 0.219 0.000 2.255 547 V HA -0.298 3.866 4.120 0.074 0.000 0.247 547 V C 2.242 178.467 176.094 0.218 0.000 1.051 547 V CA 2.078 64.511 62.300 0.221 0.000 1.018 547 V CB -0.731 31.173 31.823 0.136 0.000 0.641 547 V HN 0.484 nan 8.190 nan 0.000 0.445 548 N N -0.025 118.772 118.700 0.162 0.000 2.166 548 N HA -0.139 4.646 4.740 0.074 0.000 0.186 548 N C 1.876 177.505 175.510 0.198 0.000 1.019 548 N CA 1.849 54.994 53.050 0.158 0.000 0.856 548 N CB -0.723 37.825 38.487 0.103 0.000 0.993 548 N HN 0.479 nan 8.380 nan 0.000 0.426 549 T N 0.236 114.887 114.554 0.161 0.000 2.708 549 T HA -0.110 4.284 4.350 0.074 0.000 0.266 549 T C 1.528 176.340 174.700 0.188 0.000 1.037 549 T CA 1.125 63.301 62.100 0.126 0.000 1.146 549 T CB -0.331 68.579 68.868 0.070 0.000 0.865 549 T HN 0.253 nan 8.240 nan 0.000 0.435 550 Y N 1.487 121.966 120.300 0.299 0.000 2.337 550 Y HA 0.037 4.630 4.550 0.072 0.000 0.293 550 Y C 2.721 178.746 175.900 0.209 0.000 1.123 550 Y CA 0.386 58.648 58.100 0.271 0.000 1.201 550 Y CB -0.454 38.157 38.460 0.251 0.000 1.011 550 Y HN 0.254 nan 8.280 nan 0.000 0.545 551 Q N -1.501 118.491 119.800 0.320 0.000 2.124 551 Q HA -0.267 4.117 4.340 0.074 0.000 0.202 551 Q C 1.940 178.062 176.000 0.204 0.000 0.977 551 Q CA 1.839 57.768 55.803 0.211 0.000 0.850 551 Q CB -0.529 28.313 28.738 0.173 0.000 0.901 551 Q HN 0.662 nan 8.270 nan 0.000 0.429 552 W N 1.177 122.536 121.300 0.097 0.000 2.379 552 W HA -0.139 4.564 4.660 0.073 0.000 0.307 552 W C 1.648 178.232 176.519 0.109 0.000 1.200 552 W CA 1.232 58.615 57.345 0.063 0.000 1.297 552 W CB -0.159 29.299 29.460 -0.003 0.000 1.140 552 W HN -0.005 nan 8.180 nan 0.000 0.507 553 I N 0.340 121.119 120.570 0.348 0.000 2.208 553 I HA -0.364 3.850 4.170 0.074 0.000 0.245 553 I C 2.309 178.489 176.117 0.104 0.000 1.097 553 I CA 1.569 63.016 61.300 0.246 0.000 1.363 553 I CB -0.650 37.629 38.000 0.465 0.000 1.051 553 I HN 0.028 nan 8.210 nan 0.000 0.413 554 I N 0.147 120.777 120.570 0.101 0.000 2.233 554 I HA -0.249 3.965 4.170 0.074 0.000 0.243 554 I C 2.764 178.892 176.117 0.017 0.000 1.093 554 I CA 0.920 62.251 61.300 0.051 0.000 1.380 554 I CB -0.310 37.711 38.000 0.035 0.000 1.067 554 I HN 0.170 nan 8.210 nan 0.000 0.413 555 R N 1.887 122.354 120.500 -0.056 0.000 2.091 555 R HA -0.124 4.260 4.340 0.074 0.000 0.238 555 R C 1.270 177.474 176.300 -0.159 0.000 1.136 555 R CA 1.697 57.740 56.100 -0.095 0.000 0.959 555 R CB -0.568 29.668 30.300 -0.107 0.000 0.856 555 R HN 0.377 nan 8.270 nan 0.000 0.437 556 N N -0.180 118.316 118.700 -0.340 0.000 2.279 556 N HA -0.058 4.727 4.740 0.074 0.000 0.226 556 N C 0.566 175.968 175.510 -0.179 0.000 1.126 556 N CA -0.063 52.755 53.050 -0.387 0.000 0.846 556 N CB -0.074 37.882 38.487 -0.884 0.000 1.050 556 N HN 0.387 nan 8.380 nan 0.000 0.502 557 W N 2.230 123.407 121.300 -0.206 0.000 2.342 557 W HA -0.192 4.506 4.660 0.063 0.000 0.297 557 W C 1.593 178.069 176.519 -0.073 0.000 1.213 557 W CA 1.150 58.429 57.345 -0.110 0.000 1.251 557 W CB 0.223 29.644 29.460 -0.066 0.000 1.136 557 W HN 0.248 nan 8.180 nan 0.000 0.526 558 E N -0.149 119.966 120.200 -0.140 0.000 2.048 558 E HA -0.319 4.076 4.350 0.074 0.000 0.202 558 E C 2.242 178.681 176.600 -0.268 0.000 1.021 558 E CA 3.323 59.590 56.400 -0.221 0.000 0.825 558 E CB -0.361 29.281 29.700 -0.098 0.000 0.756 558 E HN 0.280 nan 8.360 nan 0.000 0.454 559 T N -2.069 112.369 114.554 -0.194 0.000 2.942 559 T HA -0.029 4.365 4.350 0.074 0.000 0.265 559 T C 1.972 176.580 174.700 -0.154 0.000 1.062 559 T CA 0.916 62.928 62.100 -0.148 0.000 1.139 559 T CB -0.344 68.472 68.868 -0.086 0.000 0.883 559 T HN 0.011 nan 8.240 nan 0.000 0.468 560 V N 2.151 121.953 119.914 -0.187 0.000 2.237 560 V HA -0.179 3.986 4.120 0.074 0.000 0.245 560 V C 2.831 178.768 176.094 -0.261 0.000 1.046 560 V CA 2.252 64.490 62.300 -0.102 0.000 1.007 560 V CB -0.756 31.096 31.823 0.048 0.000 0.638 560 V HN 0.534 nan 8.190 nan 0.000 0.445 561 K N -0.087 119.843 120.400 -0.784 0.000 2.044 561 K HA -0.232 4.133 4.320 0.074 0.000 0.210 561 K C 2.082 178.521 176.600 -0.268 0.000 1.049 561 K CA 2.139 57.923 56.287 -0.838 0.000 0.927 561 K CB -0.362 31.337 32.500 -1.334 0.000 0.713 561 K HN 0.421 nan 8.250 nan 0.000 0.443 562 I N 0.747 121.163 120.570 -0.256 0.000 2.118 562 I HA -0.341 3.874 4.170 0.074 0.000 0.241 562 I C 2.815 178.903 176.117 -0.048 0.000 1.070 562 I CA 1.676 62.899 61.300 -0.127 0.000 1.327 562 I CB -0.275 37.650 38.000 -0.125 0.000 1.034 562 I HN 0.437 nan 8.210 nan 0.000 0.405 563 Q N -0.342 119.436 119.800 -0.037 0.000 2.172 563 Q HA -0.254 4.130 4.340 0.074 0.000 0.200 563 Q C 2.085 178.087 176.000 0.004 0.000 0.964 563 Q CA 1.394 57.189 55.803 -0.014 0.000 0.855 563 Q CB -0.163 28.579 28.738 0.007 0.000 0.918 563 Q HN 0.573 nan 8.270 nan 0.000 0.444 564 W N 0.432 121.653 121.300 -0.131 0.000 2.342 564 W HA -0.197 4.489 4.660 0.044 0.000 0.297 564 W C 1.988 178.456 176.519 -0.086 0.000 1.213 564 W CA 1.900 59.175 57.345 -0.118 0.000 1.251 564 W CB -0.101 29.294 29.460 -0.109 0.000 1.136 564 W HN 0.045 nan 8.180 nan 0.000 0.526 565 S N -0.406 115.384 115.700 0.150 0.000 2.348 565 S HA -0.241 4.274 4.470 0.074 0.000 0.219 565 S C 1.744 176.272 174.600 -0.119 0.000 1.033 565 S CA 1.455 59.648 58.200 -0.011 0.000 0.974 565 S CB -0.609 62.657 63.200 0.109 0.000 0.868 565 S HN 0.617 nan 8.310 nan 0.000 0.459 566 Q N 0.271 120.023 119.800 -0.080 0.000 2.384 566 Q HA 0.146 4.530 4.340 0.074 0.000 0.207 566 Q C -0.587 175.355 176.000 -0.097 0.000 0.904 566 Q CA 0.695 56.449 55.803 -0.082 0.000 0.933 566 Q CB 0.444 29.148 28.738 -0.057 0.000 1.077 566 Q HN 0.235 nan 8.270 nan 0.000 0.522 567 D N 0.317 120.643 120.400 -0.123 0.000 3.285 567 D HA 0.153 4.838 4.640 0.074 0.000 0.273 567 D C -2.155 174.017 176.300 -0.213 0.000 1.295 567 D CA -1.449 52.471 54.000 -0.133 0.000 0.762 567 D CB 1.139 41.891 40.800 -0.081 0.000 1.379 567 D HN -0.023 nan 8.370 nan 0.000 0.612 568 P HA -0.176 nan 4.420 nan 0.000 0.216 568 P C 1.571 178.350 177.300 -0.868 0.000 1.153 568 P CA 1.173 63.870 63.100 -0.670 0.000 0.858 568 P CB 0.264 31.571 31.700 -0.656 0.000 0.789 569 T N -0.765 113.535 114.554 -0.424 0.000 2.720 569 T HA -0.224 4.171 4.350 0.074 0.000 0.268 569 T C 2.305 176.948 174.700 -0.096 0.000 1.037 569 T CA 2.992 64.988 62.100 -0.173 0.000 1.144 569 T CB -0.892 67.948 68.868 -0.047 0.000 0.864 569 T HN 0.111 nan 8.240 nan 0.000 0.444 570 M N 0.733 120.274 119.600 -0.098 0.000 2.175 570 M HA 0.240 4.765 4.480 0.074 0.000 0.264 570 M C 2.328 178.645 176.300 0.029 0.000 1.063 570 M CA 1.625 56.914 55.300 -0.017 0.000 1.119 570 M CB -1.682 30.908 32.600 -0.017 0.000 1.377 570 M HN 0.368 nan 8.290 nan 0.000 0.415 571 L N -0.372 120.829 121.223 -0.037 0.000 2.017 571 L HA -0.100 4.285 4.340 0.074 0.000 0.208 571 L C 2.447 179.507 176.870 0.318 0.000 1.073 571 L CA 2.252 57.169 54.840 0.128 0.000 0.745 571 L CB -1.155 40.944 42.059 0.067 0.000 0.894 571 L HN 0.566 nan 8.230 nan 0.000 0.432 572 Y N -0.262 120.149 120.300 0.184 0.000 2.333 572 Y HA -0.113 4.478 4.550 0.069 0.000 0.290 572 Y C 2.171 178.175 175.900 0.174 0.000 1.144 572 Y CA 0.809 58.983 58.100 0.124 0.000 1.228 572 Y CB -1.233 37.266 38.460 0.066 0.000 0.985 572 Y HN 0.358 nan 8.280 nan 0.000 0.542 573 N N 0.555 119.427 118.700 0.287 0.000 2.383 573 N HA -0.023 4.761 4.740 0.074 0.000 0.192 573 N C 0.031 175.644 175.510 0.172 0.000 1.141 573 N CA 0.239 53.407 53.050 0.197 0.000 0.851 573 N CB -0.012 38.548 38.487 0.121 0.000 0.976 573 N HN 0.311 nan 8.380 nan 0.000 0.465 574 K N 0.434 120.977 120.400 0.238 0.000 2.382 574 K HA 0.112 4.477 4.320 0.074 0.000 0.275 574 K C 1.278 177.854 176.600 -0.040 0.000 1.009 574 K CA 0.085 56.411 56.287 0.065 0.000 0.970 574 K CB 0.887 33.385 32.500 -0.003 0.000 0.934 574 K HN -0.000 nan 8.250 nan 0.000 0.479 575 M N 1.704 121.230 119.600 -0.123 0.000 2.394 575 M HA -0.132 4.393 4.480 0.074 0.000 0.264 575 M C 1.039 177.180 176.300 -0.266 0.000 1.073 575 M CA 1.461 56.681 55.300 -0.132 0.000 1.111 575 M CB -0.091 32.447 32.600 -0.104 0.000 1.401 575 M HN 0.557 nan 8.290 nan 0.000 0.448 576 E N 0.029 119.906 120.200 -0.538 0.000 2.333 576 E HA -0.139 4.256 4.350 0.074 0.000 0.198 576 E C 1.104 177.266 176.600 -0.729 0.000 1.007 576 E CA 1.090 56.990 56.400 -0.833 0.000 0.845 576 E CB -0.173 28.552 29.700 -1.625 0.000 0.766 576 E HN 0.422 nan 8.360 nan 0.000 0.507 577 F N 0.346 120.147 119.950 -0.249 0.000 2.765 577 F HA 0.162 4.734 4.527 0.075 0.000 0.302 577 F C 1.631 177.395 175.800 -0.059 0.000 1.111 577 F CA 0.121 58.029 58.000 -0.153 0.000 1.359 577 F CB -0.003 38.926 39.000 -0.119 0.000 1.097 577 F HN 0.010 nan 8.300 nan 0.000 0.577 578 E N 0.692 120.927 120.200 0.057 0.000 2.072 578 E HA -0.152 4.242 4.350 0.074 0.000 0.191 578 E C -0.495 176.135 176.600 0.050 0.000 0.985 578 E CA 1.105 57.537 56.400 0.054 0.000 0.801 578 E CB -1.198 28.505 29.700 0.006 0.000 0.750 578 E HN 0.265 nan 8.360 nan 0.000 0.452 579 P HA -0.204 nan 4.420 nan 0.000 0.215 579 P C 1.167 178.499 177.300 0.053 0.000 1.157 579 P CA 1.096 64.205 63.100 0.016 0.000 0.874 579 P CB -0.103 31.590 31.700 -0.012 0.000 0.790 580 F N 0.336 120.251 119.950 -0.057 0.000 2.095 580 F HA -0.257 4.316 4.527 0.076 0.000 0.298 580 F C 2.361 178.107 175.800 -0.091 0.000 1.104 580 F CA 1.542 59.490 58.000 -0.087 0.000 1.232 580 F CB -0.525 38.402 39.000 -0.122 0.000 0.987 580 F HN -0.159 nan 8.300 nan 0.000 0.475 581 Q N 0.351 120.317 119.800 0.278 0.000 2.152 581 Q HA -0.217 4.167 4.340 0.074 0.000 0.206 581 Q C 2.563 178.595 176.000 0.053 0.000 0.985 581 Q CA 1.918 57.823 55.803 0.170 0.000 0.863 581 Q CB -0.943 27.873 28.738 0.130 0.000 0.904 581 Q HN 0.596 nan 8.270 nan 0.000 0.422 582 S N 0.015 115.727 115.700 0.020 0.000 2.419 582 S HA -0.101 4.413 4.470 0.074 0.000 0.235 582 S C 1.963 176.537 174.600 -0.043 0.000 1.019 582 S CA 0.852 59.046 58.200 -0.010 0.000 0.982 582 S CB -0.417 62.775 63.200 -0.013 0.000 0.789 582 S HN 0.362 nan 8.310 nan 0.000 0.490 583 L N 1.173 122.334 121.223 -0.103 0.000 2.341 583 L HA 0.200 4.585 4.340 0.074 0.000 0.214 583 L C 0.484 177.292 176.870 -0.103 0.000 1.115 583 L CA -0.034 54.721 54.840 -0.143 0.000 0.820 583 L CB -0.391 41.504 42.059 -0.274 0.000 0.944 583 L HN 0.181 nan 8.230 nan 0.000 0.452 584 V N 1.202 121.080 119.914 -0.060 0.000 2.555 584 V HA 0.139 4.304 4.120 0.074 0.000 0.286 584 V C -1.993 174.123 176.094 0.037 0.000 1.044 584 V CA -1.449 60.894 62.300 0.073 0.000 1.026 584 V CB 0.508 32.461 31.823 0.216 0.000 0.981 584 V HN -0.006 nan 8.190 nan 0.000 0.480 585 P HA 0.148 nan 4.420 nan 0.000 0.264 585 P C 0.834 178.093 177.300 -0.068 0.000 1.193 585 P CA 0.330 63.411 63.100 -0.030 0.000 0.763 585 P CB 0.405 32.077 31.700 -0.046 0.000 0.810 586 K N 3.535 123.907 120.400 -0.047 0.000 2.127 586 K HA -0.230 4.135 4.320 0.074 0.000 0.208 586 K C 2.040 178.596 176.600 -0.074 0.000 1.047 586 K CA 2.381 58.640 56.287 -0.047 0.000 0.927 586 K CB -1.725 30.757 32.500 -0.029 0.000 0.716 586 K HN 0.565 nan 8.250 nan 0.000 0.450 587 A N 0.170 122.939 122.820 -0.086 0.000 2.067 587 A HA 0.382 4.747 4.320 0.074 0.000 0.219 587 A C 2.562 180.046 177.584 -0.167 0.000 1.158 587 A CA 1.807 53.787 52.037 -0.096 0.000 0.661 587 A CB -0.340 18.617 19.000 -0.073 0.000 0.801 587 A HN 0.962 nan 8.150 nan 0.000 0.452 588 A N -0.861 121.789 122.820 -0.284 0.000 2.197 588 A HA 0.188 4.553 4.320 0.074 0.000 0.210 588 A C 2.001 179.231 177.584 -0.590 0.000 1.180 588 A CA 0.382 52.052 52.037 -0.613 0.000 0.846 588 A CB -0.165 18.211 19.000 -1.041 0.000 0.884 588 A HN 0.459 nan 8.150 nan 0.000 0.487 589 R N -0.131 120.214 120.500 -0.258 0.000 2.083 589 R HA -0.141 4.243 4.340 0.074 0.000 0.237 589 R C 2.299 178.583 176.300 -0.026 0.000 1.137 589 R CA 1.510 57.569 56.100 -0.069 0.000 0.951 589 R CB -0.543 29.755 30.300 -0.003 0.000 0.851 589 R HN 0.486 nan 8.270 nan 0.000 0.434 590 G N 1.598 110.367 108.800 -0.051 0.000 2.414 590 G HA2 -0.309 3.695 3.960 0.074 0.000 0.215 590 G HA3 -0.309 3.695 3.960 0.074 0.000 0.215 590 G C 1.407 176.314 174.900 0.011 0.000 1.188 590 G CA 0.754 45.847 45.100 -0.010 0.000 0.783 590 G HN 0.491 nan 8.290 nan 0.000 0.537 591 Q N -1.097 118.690 119.800 -0.021 0.000 2.084 591 Q HA -0.163 4.221 4.340 0.074 0.000 0.202 591 Q C 2.264 178.335 176.000 0.119 0.000 0.978 591 Q CA 1.312 57.157 55.803 0.071 0.000 0.844 591 Q CB -0.605 28.198 28.738 0.109 0.000 0.898 591 Q HN 0.419 nan 8.270 nan 0.000 0.426 592 Y N 1.671 121.855 120.300 -0.194 0.000 2.128 592 Y HA -0.180 4.416 4.550 0.075 0.000 0.284 592 Y C 2.964 178.833 175.900 -0.051 0.000 1.154 592 Y CA 0.897 58.837 58.100 -0.268 0.000 1.149 592 Y CB -0.989 37.336 38.460 -0.226 0.000 0.976 592 Y HN 0.317 nan 8.280 nan 0.000 0.505 593 S N -0.198 115.587 115.700 0.140 0.000 2.368 593 S HA -0.118 4.396 4.470 0.074 0.000 0.225 593 S C 2.451 177.040 174.600 -0.018 0.000 1.030 593 S CA 1.349 59.558 58.200 0.015 0.000 0.999 593 S CB -0.854 62.342 63.200 -0.007 0.000 0.844 593 S HN 0.527 nan 8.310 nan 0.000 0.459 594 G N 0.250 109.085 108.800 0.057 0.000 2.422 594 G HA2 -0.162 3.842 3.960 0.074 0.000 0.218 594 G HA3 -0.162 3.842 3.960 0.074 0.000 0.218 594 G C 1.237 176.199 174.900 0.104 0.000 1.146 594 G CA 0.904 46.045 45.100 0.068 0.000 0.769 594 G HN 0.563 nan 8.290 nan 0.000 0.547 595 F N 1.319 121.279 119.950 0.017 0.000 2.031 595 F HA -0.081 4.496 4.527 0.085 0.000 0.295 595 F C 2.746 178.476 175.800 -0.117 0.000 1.133 595 F CA 1.637 59.653 58.000 0.028 0.000 1.188 595 F CB -0.602 38.491 39.000 0.155 0.000 0.974 595 F HN -0.006 nan 8.300 nan 0.000 0.473 596 V N 1.254 121.032 119.914 -0.227 0.000 2.332 596 V HA -0.321 3.843 4.120 0.074 0.000 0.248 596 V C 2.555 178.199 176.094 -0.749 0.000 1.055 596 V CA 2.348 64.279 62.300 -0.615 0.000 1.038 596 V CB -0.754 30.743 31.823 -0.544 0.000 0.651 596 V HN 0.311 nan 8.190 nan 0.000 0.450 597 R N -0.360 119.867 120.500 -0.455 0.000 2.081 597 R HA -0.149 4.235 4.340 0.074 0.000 0.235 597 R C 2.416 178.655 176.300 -0.102 0.000 1.131 597 R CA 1.960 57.905 56.100 -0.258 0.000 0.960 597 R CB -0.821 29.374 30.300 -0.175 0.000 0.856 597 R HN 0.515 nan 8.270 nan 0.000 0.436 598 T N 1.844 116.326 114.554 -0.121 0.000 2.684 598 T HA -0.130 4.264 4.350 0.074 0.000 0.267 598 T C 1.907 176.551 174.700 -0.092 0.000 1.036 598 T CA 1.195 63.250 62.100 -0.075 0.000 1.148 598 T CB -0.206 68.627 68.868 -0.058 0.000 0.863 598 T HN 0.139 nan 8.240 nan 0.000 0.436 599 L N -0.225 120.854 121.223 -0.240 0.000 2.046 599 L HA -0.077 4.307 4.340 0.074 0.000 0.208 599 L C 2.478 179.422 176.870 0.123 0.000 1.077 599 L CA 1.280 56.014 54.840 -0.178 0.000 0.747 599 L CB -0.661 41.155 42.059 -0.404 0.000 0.896 599 L HN 0.197 nan 8.230 nan 0.000 0.432 600 F N 0.372 120.351 119.950 0.048 0.000 2.171 600 F HA -0.238 4.328 4.527 0.065 0.000 0.300 600 F C 2.760 178.622 175.800 0.103 0.000 1.090 600 F CA 1.316 59.455 58.000 0.231 0.000 1.293 600 F CB -0.987 38.204 39.000 0.319 0.000 1.013 600 F HN 0.143 nan 8.300 nan 0.000 0.486 601 Q N 0.499 120.417 119.800 0.196 0.000 2.119 601 Q HA -0.169 4.215 4.340 0.074 0.000 0.201 601 Q C 2.091 178.140 176.000 0.082 0.000 0.972 601 Q CA 1.494 57.340 55.803 0.071 0.000 0.847 601 Q CB -0.362 28.397 28.738 0.035 0.000 0.903 601 Q HN 0.471 nan 8.270 nan 0.000 0.433 602 Q N -0.580 119.275 119.800 0.091 0.000 2.061 602 Q HA -0.197 4.187 4.340 0.074 0.000 0.204 602 Q C 2.067 178.142 176.000 0.126 0.000 0.984 602 Q CA 1.833 57.684 55.803 0.080 0.000 0.846 602 Q CB -0.265 28.505 28.738 0.054 0.000 0.902 602 Q HN 0.488 nan 8.270 nan 0.000 0.421 603 M N 0.321 120.044 119.600 0.205 0.000 2.213 603 M HA -0.188 4.336 4.480 0.074 0.000 0.263 603 M C 1.778 178.263 176.300 0.308 0.000 1.062 603 M CA 1.495 56.954 55.300 0.266 0.000 1.105 603 M CB 0.115 32.925 32.600 0.350 0.000 1.385 603 M HN 0.037 nan 8.290 nan 0.000 0.417 604 R N -0.014 120.639 120.500 0.254 0.000 2.073 604 R HA -0.100 4.285 4.340 0.074 0.000 0.229 604 R C 1.649 178.013 176.300 0.106 0.000 1.120 604 R CA 1.555 57.754 56.100 0.163 0.000 0.967 604 R CB -0.411 29.872 30.300 -0.029 0.000 0.862 604 R HN 0.401 nan 8.270 nan 0.000 0.436 605 D N 0.280 120.726 120.400 0.077 0.000 2.117 605 D HA -0.063 4.622 4.640 0.074 0.000 0.198 605 D C 0.325 176.661 176.300 0.061 0.000 0.982 605 D CA 0.894 54.925 54.000 0.051 0.000 0.828 605 D CB 0.109 40.930 40.800 0.034 0.000 0.967 605 D HN -0.059 nan 8.370 nan 0.000 0.464 606 V N 2.708 122.670 119.914 0.080 0.000 2.322 606 V HA 0.134 4.298 4.120 0.074 0.000 0.258 606 V C 0.391 176.540 176.094 0.092 0.000 1.074 606 V CA -0.363 61.981 62.300 0.073 0.000 0.909 606 V CB 0.226 32.090 31.823 0.068 0.000 1.090 606 V HN 0.016 nan 8.190 nan 0.000 0.486 607 L N 4.021 125.290 121.223 0.076 0.000 2.426 607 L HA 0.500 4.884 4.340 0.074 0.000 0.271 607 L C 1.368 178.287 176.870 0.081 0.000 1.169 607 L CA 0.709 55.598 54.840 0.082 0.000 0.836 607 L CB 0.381 42.474 42.059 0.056 0.000 1.112 607 L HN 0.835 nan 8.230 nan 0.000 0.465 608 G N 1.236 110.095 108.800 0.098 0.000 2.149 608 G HA2 -0.253 3.751 3.960 0.074 0.000 0.235 608 G HA3 -0.253 3.751 3.960 0.074 0.000 0.235 608 G C 0.413 175.376 174.900 0.106 0.000 1.018 608 G CA 0.297 45.451 45.100 0.091 0.000 0.728 608 G HN 0.841 nan 8.290 nan 0.000 0.508 609 T N -2.958 111.681 114.554 0.142 0.000 3.275 609 T HA 0.500 4.894 4.350 0.074 0.000 0.298 609 T C 0.376 175.159 174.700 0.137 0.000 0.988 609 T CA -0.200 61.972 62.100 0.120 0.000 0.936 609 T CB 0.007 68.933 68.868 0.097 0.000 1.159 609 T HN 0.815 nan 8.240 nan 0.000 0.519 610 F N 3.153 123.126 119.950 0.039 0.000 2.538 610 F HA 0.473 5.025 4.527 0.041 0.000 0.371 610 F C -0.042 175.738 175.800 -0.033 0.000 1.087 610 F CA -0.119 57.883 58.000 0.004 0.000 1.250 610 F CB 0.590 39.594 39.000 0.007 0.000 1.110 610 F HN 0.136 nan 8.300 nan 0.000 0.570 611 D N 4.772 124.819 120.400 -0.589 0.000 2.476 611 D HA 0.148 4.832 4.640 0.074 0.000 0.251 611 D C 0.551 176.490 176.300 -0.603 0.000 1.291 611 D CA -0.241 53.531 54.000 -0.379 0.000 0.939 611 D CB 1.717 42.382 40.800 -0.225 0.000 1.221 611 D HN 0.613 nan 8.370 nan 0.000 0.567 612 T N 1.829 116.130 114.554 -0.423 0.000 2.684 612 T HA -0.091 4.303 4.350 0.074 0.000 0.267 612 T C 1.944 176.338 174.700 -0.510 0.000 1.036 612 T CA 1.234 63.083 62.100 -0.418 0.000 1.148 612 T CB 0.206 68.938 68.868 -0.228 0.000 0.863 612 T HN 0.314 nan 8.240 nan 0.000 0.436 613 V N 1.154 120.817 119.914 -0.418 0.000 2.379 613 V HA -0.137 4.027 4.120 0.074 0.000 0.245 613 V C 2.592 178.524 176.094 -0.271 0.000 1.044 613 V CA 1.557 63.639 62.300 -0.364 0.000 1.036 613 V CB -0.674 30.895 31.823 -0.422 0.000 0.664 613 V HN 0.331 nan 8.190 nan 0.000 0.453 614 Q N 0.246 119.888 119.800 -0.263 0.000 2.096 614 Q HA -0.165 4.220 4.340 0.074 0.000 0.204 614 Q C 1.941 177.849 176.000 -0.154 0.000 0.982 614 Q CA 1.985 57.667 55.803 -0.202 0.000 0.850 614 Q CB -0.426 28.226 28.738 -0.143 0.000 0.901 614 Q HN 0.657 nan 8.270 nan 0.000 0.422 615 I N -0.576 119.815 120.570 -0.298 0.000 2.252 615 I HA -0.246 3.968 4.170 0.074 0.000 0.245 615 I C 1.943 178.003 176.117 -0.094 0.000 1.102 615 I CA 0.925 62.021 61.300 -0.340 0.000 1.385 615 I CB -0.170 37.337 38.000 -0.823 0.000 1.064 615 I HN 0.228 nan 8.210 nan 0.000 0.414 616 I N 0.387 120.865 120.570 -0.154 0.000 2.252 616 I HA -0.294 3.921 4.170 0.074 0.000 0.245 616 I C 2.616 178.846 176.117 0.188 0.000 1.102 616 I CA 1.228 62.545 61.300 0.028 0.000 1.385 616 I CB -0.398 37.528 38.000 -0.123 0.000 1.064 616 I HN 0.168 nan 8.210 nan 0.000 0.414 617 K N 1.312 121.615 120.400 -0.160 0.000 2.020 617 K HA -0.188 4.176 4.320 0.074 0.000 0.212 617 K C 2.029 178.641 176.600 0.020 0.000 1.050 617 K CA 1.685 57.632 56.287 -0.567 0.000 0.929 617 K CB -0.109 31.709 32.500 -1.138 0.000 0.714 617 K HN 0.303 nan 8.250 nan 0.000 0.443 618 L N 0.939 122.216 121.223 0.091 0.000 2.446 618 L HA -0.055 4.329 4.340 0.074 0.000 0.219 618 L C 2.276 179.290 176.870 0.241 0.000 1.116 618 L CA -0.228 54.730 54.840 0.197 0.000 0.844 618 L CB -0.210 41.878 42.059 0.049 0.000 0.970 618 L HN 0.207 nan 8.230 nan 0.000 0.457 619 L N 1.856 123.254 121.223 0.291 0.000 2.043 619 L HA -0.109 4.275 4.340 0.074 0.000 0.212 619 L C -0.544 176.135 176.870 -0.319 0.000 1.075 619 L CA 2.253 57.220 54.840 0.210 0.000 0.752 619 L CB -1.443 40.743 42.059 0.212 0.000 0.891 619 L HN 0.086 nan 8.230 nan 0.000 0.432 620 P HA -0.124 nan 4.420 nan 0.000 0.222 620 P C 1.326 178.102 177.300 -0.874 0.000 1.147 620 P CA 1.363 63.773 63.100 -1.150 0.000 0.790 620 P CB -0.157 30.316 31.700 -2.046 0.000 0.780 621 F N -0.369 119.329 119.950 -0.420 0.000 2.502 621 F HA 0.051 4.621 4.527 0.073 0.000 0.298 621 F C 2.260 177.929 175.800 -0.218 0.000 1.111 621 F CA 0.718 58.617 58.000 -0.168 0.000 1.445 621 F CB -1.042 37.888 39.000 -0.117 0.000 1.081 621 F HN -0.092 nan 8.300 nan 0.000 0.558 622 A N -0.270 122.421 122.820 -0.215 0.000 2.167 622 A HA 0.246 4.611 4.320 0.074 0.000 0.214 622 A C 2.283 179.659 177.584 -0.346 0.000 1.151 622 A CA 0.970 52.756 52.037 -0.417 0.000 0.735 622 A CB -0.819 17.755 19.000 -0.710 0.000 0.802 622 A HN 0.238 nan 8.150 nan 0.000 0.467 623 A N -0.034 122.643 122.820 -0.239 0.000 2.014 623 A HA 0.479 4.843 4.320 0.074 0.000 0.218 623 A C 1.513 179.104 177.584 0.013 0.000 1.163 623 A CA 0.873 52.862 52.037 -0.080 0.000 0.652 623 A CB -0.686 18.273 19.000 -0.068 0.000 0.808 623 A HN 0.900 nan 8.150 nan 0.000 0.449 624 A N 0.496 123.316 122.820 0.000 0.000 2.386 624 A HA 0.524 4.889 4.320 0.074 0.000 0.248 624 A C -2.502 175.094 177.584 0.020 0.000 1.082 624 A CA -1.308 50.746 52.037 0.029 0.000 0.789 624 A CB -0.345 18.681 19.000 0.044 0.000 1.025 624 A HN 0.205 nan 8.150 nan 0.000 0.490 625 P HA 0.208 nan 4.420 nan 0.000 0.267 625 P C -2.507 174.806 177.300 0.021 0.000 1.205 625 P CA -0.732 62.387 63.100 0.031 0.000 0.765 625 P CB 0.101 31.820 31.700 0.032 0.000 0.828 626 P HA 0.269 nan 4.420 nan 0.000 0.284 626 P C -0.679 176.637 177.300 0.028 0.000 1.253 626 P CA -0.200 62.911 63.100 0.019 0.000 0.800 626 P CB 0.519 32.226 31.700 0.013 0.000 0.961 627 K N 2.758 123.179 120.400 0.035 0.000 2.274 627 K HA 0.330 4.695 4.320 0.074 0.000 0.262 627 K C 0.416 177.049 176.600 0.055 0.000 0.961 627 K CA -0.803 55.506 56.287 0.036 0.000 0.833 627 K CB 0.181 32.698 32.500 0.027 0.000 1.102 627 K HN 0.631 nan 8.250 nan 0.000 0.436 628 Q N 0.685 120.514 119.800 0.049 0.000 2.337 628 Q HA 0.506 4.890 4.340 0.074 0.000 0.270 628 Q C 0.222 176.262 176.000 0.067 0.000 1.002 628 Q CA -0.217 55.621 55.803 0.059 0.000 0.888 628 Q CB 0.826 29.590 28.738 0.044 0.000 1.222 628 Q HN 0.755 nan 8.270 nan 0.000 0.400 629 S N 1.293 117.047 115.700 0.090 0.000 2.688 629 S HA 0.490 5.004 4.470 0.074 0.000 0.275 629 S C -0.323 174.327 174.600 0.082 0.000 1.175 629 S CA -1.092 57.156 58.200 0.080 0.000 0.818 629 S CB 1.732 64.987 63.200 0.093 0.000 1.157 629 S HN 0.742 nan 8.310 nan 0.000 0.482 630 R N -0.691 119.835 120.500 0.044 0.000 2.437 630 R HA 0.355 4.739 4.340 0.074 0.000 0.257 630 R C 0.094 176.385 176.300 -0.014 0.000 0.927 630 R CA -0.282 55.840 56.100 0.036 0.000 1.078 630 R CB 0.347 30.659 30.300 0.020 0.000 1.161 630 R HN 0.658 nan 8.270 nan 0.000 0.529 631 M N 1.312 120.850 119.600 -0.102 0.000 2.242 631 M HA 0.086 4.611 4.480 0.074 0.000 0.344 631 M C -0.552 175.459 176.300 -0.482 0.000 1.140 631 M CA 0.437 55.525 55.300 -0.354 0.000 1.160 631 M CB 0.911 33.164 32.600 -0.579 0.000 1.491 631 M HN -0.163 nan 8.290 nan 0.000 0.459 632 Q N 3.707 123.191 119.800 -0.526 0.000 2.245 632 Q HA 0.455 4.839 4.340 0.074 0.000 0.256 632 Q C -1.584 173.876 176.000 -0.901 0.000 0.942 632 Q CA -0.001 55.523 55.803 -0.464 0.000 0.896 632 Q CB 1.204 29.838 28.738 -0.174 0.000 1.272 632 Q HN 0.700 nan 8.270 nan 0.000 0.442 633 F N 0.024 119.537 119.950 -0.729 0.000 2.495 633 F HA 0.202 4.771 4.527 0.071 0.000 0.327 633 F C 1.258 176.877 175.800 -0.303 0.000 1.103 633 F CA -0.575 57.084 58.000 -0.568 0.000 0.949 633 F CB 1.768 40.267 39.000 -0.835 0.000 1.142 633 F HN 0.507 nan 8.300 nan 0.000 0.457 634 S N -0.424 115.261 115.700 -0.026 0.000 2.486 634 S HA 0.158 4.672 4.470 0.074 0.000 0.220 634 S C 0.418 175.000 174.600 -0.029 0.000 1.011 634 S CA 0.358 58.549 58.200 -0.015 0.000 0.921 634 S CB -0.171 63.013 63.200 -0.027 0.000 0.785 634 S HN 0.567 nan 8.310 nan 0.000 0.517 635 S N 0.408 116.075 115.700 -0.055 0.000 2.618 635 S HA 0.783 5.297 4.470 0.074 0.000 0.277 635 S C -1.320 173.101 174.600 -0.298 0.000 1.138 635 S CA -1.077 57.048 58.200 -0.124 0.000 0.844 635 S CB 1.331 64.498 63.200 -0.056 0.000 1.127 635 S HN 0.265 nan 8.310 nan 0.000 0.474 636 L N 1.270 122.222 121.223 -0.452 0.000 2.385 636 L HA 0.556 4.940 4.340 0.074 0.000 0.273 636 L C -0.455 176.230 176.870 -0.308 0.000 0.990 636 L CA -0.676 53.626 54.840 -0.898 0.000 0.821 636 L CB 2.428 43.419 42.059 -1.780 0.000 1.279 636 L HN 0.702 nan 8.230 nan 0.000 0.412 637 T N 2.548 117.117 114.554 0.024 0.000 2.806 637 T HA 0.444 4.838 4.350 0.074 0.000 0.290 637 T C -0.146 174.752 174.700 0.331 0.000 0.966 637 T CA -0.417 61.808 62.100 0.209 0.000 1.060 637 T CB 1.407 70.394 68.868 0.199 0.000 0.927 637 T HN 0.397 nan 8.240 nan 0.000 0.485 638 V N 1.807 121.844 119.914 0.205 0.000 2.448 638 V HA 0.582 4.746 4.120 0.074 0.000 0.295 638 V C -0.216 175.888 176.094 0.017 0.000 1.025 638 V CA -1.272 61.061 62.300 0.055 0.000 0.859 638 V CB 1.406 33.152 31.823 -0.129 0.000 0.988 638 V HN 0.627 nan 8.190 nan 0.000 0.431 639 N N 3.215 121.912 118.700 -0.005 0.000 2.442 639 N HA 0.405 5.189 4.740 0.074 0.000 0.265 639 N C -0.588 174.905 175.510 -0.028 0.000 1.138 639 N CA -0.051 52.994 53.050 -0.007 0.000 0.956 639 N CB 1.671 40.154 38.487 -0.006 0.000 1.067 639 N HN 0.688 nan 8.380 nan 0.000 0.474 640 V N 4.420 124.327 119.914 -0.011 0.000 2.305 640 V HA 0.309 4.473 4.120 0.074 0.000 0.275 640 V C 0.400 176.492 176.094 -0.004 0.000 1.020 640 V CA -0.723 61.570 62.300 -0.012 0.000 0.811 640 V CB 0.284 32.106 31.823 -0.001 0.000 1.031 640 V HN 0.736 nan 8.190 nan 0.000 0.439 641 R N 3.295 123.791 120.500 -0.007 0.000 3.333 641 R HA -0.221 4.164 4.340 0.074 0.000 0.256 641 R C 1.218 177.518 176.300 -0.000 0.000 1.010 641 R CA 0.632 56.730 56.100 -0.003 0.000 0.680 641 R CB -1.691 28.609 30.300 -0.000 0.000 1.102 641 R HN 1.474 nan 8.270 nan 0.000 0.440 642 G N -1.003 107.797 108.800 -0.001 0.000 2.176 642 G HA2 -0.354 3.650 3.960 0.074 0.000 0.253 642 G HA3 -0.354 3.650 3.960 0.074 0.000 0.253 642 G C -0.039 174.865 174.900 0.006 0.000 0.979 642 G CA 0.316 45.417 45.100 0.002 0.000 0.641 642 G HN 0.696 nan 8.290 nan 0.000 0.530 643 S N 0.186 115.891 115.700 0.008 0.000 2.456 643 S HA 0.643 5.157 4.470 0.074 0.000 0.316 643 S C 0.608 175.220 174.600 0.020 0.000 1.089 643 S CA 0.568 58.776 58.200 0.014 0.000 1.101 643 S CB 1.091 64.300 63.200 0.014 0.000 0.995 643 S HN 1.532 nan 8.310 nan 0.000 0.468 644 G N 5.798 114.614 108.800 0.027 0.000 2.372 644 G HA2 0.381 4.386 3.960 0.074 0.000 0.286 644 G HA3 0.381 4.386 3.960 0.074 0.000 0.286 644 G C 0.085 175.013 174.900 0.046 0.000 1.153 644 G CA -0.461 44.663 45.100 0.040 0.000 0.985 644 G HN 0.692 nan 8.290 nan 0.000 0.429 645 M N 3.233 122.867 119.600 0.055 0.000 2.144 645 M HA 0.334 4.859 4.480 0.074 0.000 0.356 645 M C -0.112 176.239 176.300 0.085 0.000 1.217 645 M CA -0.475 54.866 55.300 0.067 0.000 1.087 645 M CB 1.425 34.070 32.600 0.075 0.000 1.609 645 M HN 0.271 nan 8.290 nan 0.000 0.467 646 R N 3.891 124.433 120.500 0.070 0.000 2.198 646 R HA 0.523 4.907 4.340 0.074 0.000 0.339 646 R C -0.515 175.821 176.300 0.061 0.000 1.020 646 R CA -0.405 55.727 56.100 0.052 0.000 0.864 646 R CB -0.007 30.313 30.300 0.033 0.000 1.105 646 R HN 0.694 nan 8.270 nan 0.000 0.463 647 I N 4.601 125.205 120.570 0.056 0.000 2.301 647 I HA 0.137 4.352 4.170 0.074 0.000 0.292 647 I C 0.566 176.660 176.117 -0.038 0.000 1.046 647 I CA -0.297 61.040 61.300 0.062 0.000 1.282 647 I CB 0.657 38.760 38.000 0.170 0.000 1.409 647 I HN 0.259 nan 8.210 nan 0.000 0.484 648 L N 6.843 128.062 121.223 -0.006 0.000 2.455 648 L HA 0.078 4.462 4.340 0.074 0.000 0.272 648 L C 1.373 178.209 176.870 -0.056 0.000 1.174 648 L CA -0.191 54.634 54.840 -0.026 0.000 0.869 648 L CB 1.083 43.146 42.059 0.006 0.000 1.130 648 L HN 0.493 nan 8.230 nan 0.000 0.474 649 V N 2.470 122.350 119.914 -0.056 0.000 2.515 649 V HA -0.149 4.016 4.120 0.074 0.000 0.250 649 V C 1.207 177.279 176.094 -0.036 0.000 1.058 649 V CA 1.458 63.731 62.300 -0.046 0.000 1.064 649 V CB -0.562 31.290 31.823 0.048 0.000 0.675 649 V HN 0.698 nan 8.190 nan 0.000 0.461 650 R N -0.535 119.955 120.500 -0.015 0.000 2.360 650 R HA 0.520 4.904 4.340 0.074 0.000 0.318 650 R C 0.341 176.647 176.300 0.009 0.000 0.950 650 R CA 0.643 56.739 56.100 -0.006 0.000 0.837 650 R CB 0.918 31.219 30.300 0.001 0.000 1.165 650 R HN 0.388 nan 8.270 nan 0.000 0.458 651 G N 2.846 111.659 108.800 0.022 0.000 2.584 651 G HA2 -0.276 3.729 3.960 0.074 0.000 0.229 651 G HA3 -0.276 3.729 3.960 0.074 0.000 0.229 651 G C -1.061 173.896 174.900 0.095 0.000 1.320 651 G CA -0.590 44.546 45.100 0.059 0.000 0.891 651 G HN 0.610 nan 8.290 nan 0.000 0.573 652 N N 0.471 119.234 118.700 0.104 0.000 2.472 652 N HA 0.794 5.578 4.740 0.074 0.000 0.289 652 N C 0.078 175.649 175.510 0.101 0.000 1.156 652 N CA 0.328 53.460 53.050 0.137 0.000 0.940 652 N CB 1.639 40.187 38.487 0.102 0.000 1.200 652 N HN 1.457 nan 8.380 nan 0.000 0.511 653 S N -1.325 114.446 115.700 0.118 0.000 2.567 653 S HA 0.410 4.924 4.470 0.074 0.000 0.270 653 S C -2.576 172.075 174.600 0.085 0.000 1.152 653 S CA -0.939 57.315 58.200 0.090 0.000 0.835 653 S CB 2.132 65.390 63.200 0.096 0.000 1.115 653 S HN 0.091 nan 8.310 nan 0.000 0.459 654 P HA -0.168 nan 4.420 nan 0.000 0.218 654 P C 1.516 178.852 177.300 0.060 0.000 1.150 654 P CA 1.582 64.710 63.100 0.047 0.000 0.841 654 P CB -0.230 31.497 31.700 0.044 0.000 0.784 655 V N -4.160 115.817 119.914 0.105 0.000 2.649 655 V HA 0.028 4.192 4.120 0.074 0.000 0.248 655 V C 1.003 177.192 176.094 0.159 0.000 1.054 655 V CA 0.973 63.361 62.300 0.147 0.000 1.073 655 V CB -0.843 31.099 31.823 0.198 0.000 0.699 655 V HN -0.031 nan 8.190 nan 0.000 0.463 656 F N 2.322 122.265 119.950 -0.012 0.000 2.771 656 F HA 0.614 5.186 4.527 0.075 0.000 0.365 656 F C -0.615 175.160 175.800 -0.042 0.000 1.169 656 F CA -0.897 57.046 58.000 -0.095 0.000 1.093 656 F CB 0.854 39.769 39.000 -0.142 0.000 1.363 656 F HN 0.024 nan 8.300 nan 0.000 0.496 657 N N 4.843 123.408 118.700 -0.225 0.000 2.524 657 N HA 0.187 4.972 4.740 0.074 0.000 0.261 657 N C -1.935 173.468 175.510 -0.179 0.000 0.998 657 N CA -0.323 52.666 53.050 -0.103 0.000 0.915 657 N CB 0.623 39.071 38.487 -0.066 0.000 1.187 657 N HN 0.488 nan 8.380 nan 0.000 0.507 658 Y N 3.445 123.614 120.300 -0.218 0.000 2.320 658 Y HA 0.460 5.057 4.550 0.077 0.000 0.334 658 Y C -0.398 175.440 175.900 -0.104 0.000 1.055 658 Y CA -0.833 57.149 58.100 -0.196 0.000 1.143 658 Y CB 0.725 39.117 38.460 -0.114 0.000 1.193 658 Y HN 0.477 nan 8.280 nan 0.000 0.477 659 N N 5.812 124.060 118.700 -0.753 0.000 2.437 659 N HA 0.153 4.938 4.740 0.074 0.000 0.259 659 N C 0.059 175.020 175.510 -0.915 0.000 0.983 659 N CA -0.145 52.542 53.050 -0.604 0.000 0.937 659 N CB 1.140 39.413 38.487 -0.355 0.000 1.122 659 N HN 0.844 nan 8.380 nan 0.000 0.499 660 K N 2.112 122.151 120.400 -0.600 0.000 2.217 660 K HA 0.019 4.383 4.320 0.074 0.000 0.202 660 K C 1.559 178.028 176.600 -0.218 0.000 1.051 660 K CA 0.939 56.995 56.287 -0.385 0.000 0.952 660 K CB 0.215 32.654 32.500 -0.102 0.000 0.736 660 K HN 0.582 nan 8.250 nan 0.000 0.453 661 A N 1.202 123.906 122.820 -0.192 0.000 1.872 661 A HA -0.132 4.232 4.320 0.074 0.000 0.214 661 A C 2.238 179.751 177.584 -0.119 0.000 1.187 661 A CA 2.063 54.029 52.037 -0.120 0.000 0.614 661 A CB -0.831 18.110 19.000 -0.097 0.000 0.826 661 A HN 0.407 nan 8.150 nan 0.000 0.442 662 T N -3.784 110.674 114.554 -0.160 0.000 3.067 662 T HA 0.109 4.503 4.350 0.074 0.000 0.257 662 T C 0.592 175.222 174.700 -0.117 0.000 1.105 662 T CA 0.725 62.751 62.100 -0.123 0.000 1.104 662 T CB -0.242 68.554 68.868 -0.120 0.000 0.925 662 T HN 0.484 nan 8.240 nan 0.000 0.498 663 K N 1.017 121.305 120.400 -0.187 0.000 3.117 663 K HA -0.145 4.219 4.320 0.074 0.000 0.269 663 K C -0.526 176.075 176.600 0.000 0.000 1.098 663 K CA 0.523 56.764 56.287 -0.076 0.000 0.785 663 K CB -1.624 30.896 32.500 0.033 0.000 1.242 663 K HN 0.573 nan 8.250 nan 0.000 0.491 664 R N 0.320 120.740 120.500 -0.134 0.000 2.686 664 R HA 0.467 4.851 4.340 0.074 0.000 0.286 664 R C -0.567 175.694 176.300 -0.064 0.000 0.969 664 R CA -1.148 54.919 56.100 -0.055 0.000 0.898 664 R CB 1.512 31.765 30.300 -0.079 0.000 1.183 664 R HN 0.039 nan 8.270 nan 0.000 0.456 665 L N 1.085 122.288 121.223 -0.033 0.000 2.312 665 L HA 0.430 4.814 4.340 0.074 0.000 0.281 665 L C -0.661 176.097 176.870 -0.187 0.000 1.070 665 L CA 0.454 55.198 54.840 -0.161 0.000 0.805 665 L CB 1.935 43.819 42.059 -0.292 0.000 1.174 665 L HN 0.548 nan 8.230 nan 0.000 0.434 666 T N 4.230 118.643 114.554 -0.234 0.000 2.824 666 T HA 0.649 5.043 4.350 0.074 0.000 0.282 666 T C -1.009 173.585 174.700 -0.177 0.000 0.993 666 T CA -0.410 61.597 62.100 -0.156 0.000 0.967 666 T CB 1.537 70.341 68.868 -0.108 0.000 0.960 666 T HN 0.353 nan 8.240 nan 0.000 0.441 667 V N 5.005 124.871 119.914 -0.080 0.000 2.444 667 V HA 0.377 4.542 4.120 0.074 0.000 0.294 667 V C 0.485 176.602 176.094 0.039 0.000 1.022 667 V CA -0.992 61.305 62.300 -0.005 0.000 0.850 667 V CB 1.177 33.057 31.823 0.094 0.000 0.992 667 V HN 0.976 nan 8.190 nan 0.000 0.426 668 L N 4.879 126.131 121.223 0.048 0.000 3.833 668 L HA -0.287 4.097 4.340 0.074 0.000 0.447 668 L C 1.483 178.368 176.870 0.025 0.000 1.213 668 L CA 0.788 55.655 54.840 0.044 0.000 0.801 668 L CB -1.529 40.566 42.059 0.059 0.000 1.676 668 L HN 1.219 nan 8.230 nan 0.000 0.883 669 G N -1.430 107.375 108.800 0.008 0.000 2.189 669 G HA2 -0.299 3.705 3.960 0.074 0.000 0.267 669 G HA3 -0.299 3.705 3.960 0.074 0.000 0.267 669 G C 0.348 175.246 174.900 -0.002 0.000 0.975 669 G CA 0.755 45.854 45.100 -0.002 0.000 0.644 669 G HN 0.348 nan 8.290 nan 0.000 0.537 670 K N 0.895 121.298 120.400 0.005 0.000 2.159 670 K HA 0.423 4.787 4.320 0.074 0.000 0.266 670 K C -0.358 176.240 176.600 -0.003 0.000 0.975 670 K CA -0.810 55.483 56.287 0.010 0.000 0.865 670 K CB 1.732 34.251 32.500 0.031 0.000 1.087 670 K HN 0.367 nan 8.250 nan 0.000 0.446 671 D N 1.065 121.462 120.400 -0.006 0.000 2.417 671 D HA 0.144 4.828 4.640 0.074 0.000 0.250 671 D C 0.335 176.637 176.300 0.003 0.000 1.166 671 D CA -0.033 53.958 54.000 -0.016 0.000 0.881 671 D CB 0.765 41.557 40.800 -0.014 0.000 1.164 671 D HN 0.533 nan 8.370 nan 0.000 0.467 672 A N 3.395 126.210 122.820 -0.008 0.000 2.390 672 A HA 0.627 4.992 4.320 0.074 0.000 0.232 672 A C 0.966 178.565 177.584 0.024 0.000 1.233 672 A CA 0.440 52.493 52.037 0.028 0.000 0.907 672 A CB -0.323 18.699 19.000 0.037 0.000 0.967 672 A HN 1.015 nan 8.150 nan 0.000 0.512 673 G N -1.646 107.155 108.800 0.001 0.000 2.462 673 G HA2 0.481 4.486 3.960 0.074 0.000 0.685 673 G HA3 0.481 4.486 3.960 0.074 0.000 0.685 673 G C -0.164 174.732 174.900 -0.007 0.000 1.295 673 G CA -0.385 44.717 45.100 0.002 0.000 0.941 673 G HN 1.459 nan 8.290 nan 0.000 0.554 674 A N -0.581 122.237 122.820 -0.003 0.000 2.302 674 A HA 0.856 5.220 4.320 0.074 0.000 0.285 674 A C 0.280 177.858 177.584 -0.009 0.000 1.105 674 A CA -0.209 51.830 52.037 0.004 0.000 0.816 674 A CB 0.645 19.649 19.000 0.006 0.000 1.067 674 A HN 1.265 nan 8.150 nan 0.000 0.489 675 L N 0.727 121.961 121.223 0.017 0.000 2.341 675 L HA 0.517 4.901 4.340 0.074 0.000 0.267 675 L C 0.913 177.775 176.870 -0.014 0.000 1.009 675 L CA -0.815 53.992 54.840 -0.055 0.000 0.819 675 L CB 2.409 44.400 42.059 -0.114 0.000 1.323 675 L HN 0.985 nan 8.230 nan 0.000 0.425 686 V N 0.042 119.975 119.914 0.032 0.000 2.969 686 V HA 0.500 4.664 4.120 0.074 0.000 0.304 686 V C -0.992 175.123 176.094 0.034 0.000 1.192 686 V CA -0.931 61.388 62.300 0.032 0.000 0.962 686 V CB 2.531 34.375 31.823 0.034 0.000 1.045 686 V HN 0.482 nan 8.190 nan 0.000 0.428 687 E N 1.372 121.591 120.200 0.032 0.000 2.145 687 E HA 0.410 4.804 4.350 0.074 0.000 0.270 687 E C 0.255 176.879 176.600 0.039 0.000 0.906 687 E CA -0.120 56.297 56.400 0.029 0.000 0.761 687 E CB 1.707 31.418 29.700 0.018 0.000 1.116 687 E HN 0.780 nan 8.360 nan 0.000 0.408 688 S N 1.490 117.216 115.700 0.044 0.000 2.502 688 S HA 0.192 4.706 4.470 0.074 0.000 0.215 688 S C 1.096 175.723 174.600 0.046 0.000 1.009 688 S CA -0.137 58.097 58.200 0.057 0.000 0.908 688 S CB 0.596 63.844 63.200 0.079 0.000 0.801 688 S HN 0.369 nan 8.310 nan 0.000 0.505 689 A N 0.878 123.715 122.820 0.028 0.000 3.113 689 A HA 0.762 5.126 4.320 0.074 0.000 0.307 689 A C 0.570 178.121 177.584 -0.054 0.000 1.025 689 A CA -0.387 51.645 52.037 -0.008 0.000 1.012 689 A CB 0.136 19.182 19.000 0.077 0.000 1.085 689 A HN 0.262 nan 8.150 nan 0.000 0.519 690 V N -0.735 119.160 119.914 -0.032 0.000 3.058 690 V HA 0.317 4.482 4.120 0.074 0.000 0.233 690 V C 0.397 176.522 176.094 0.051 0.000 1.255 690 V CA 0.757 63.057 62.300 0.000 0.000 1.267 690 V CB 0.046 31.878 31.823 0.014 0.000 1.049 690 V HN 0.526 nan 8.190 nan 0.000 0.486 691 L N 0.864 122.123 121.223 0.061 0.000 2.362 691 L HA 0.543 4.927 4.340 0.074 0.000 0.271 691 L C 0.009 176.982 176.870 0.172 0.000 1.002 691 L CA -0.509 54.423 54.840 0.154 0.000 0.818 691 L CB 2.102 44.215 42.059 0.090 0.000 1.298 691 L HN 0.130 nan 8.230 nan 0.000 0.420 692 R N 1.670 122.322 120.500 0.252 0.000 2.370 692 R HA 0.264 4.648 4.340 0.074 0.000 0.309 692 R C 0.790 177.240 176.300 0.249 0.000 1.059 692 R CA 1.022 57.229 56.100 0.178 0.000 0.981 692 R CB 0.346 30.805 30.300 0.267 0.000 0.972 692 R HN 0.923 nan 8.270 nan 0.000 0.437 693 G N 3.570 112.423 108.800 0.088 0.000 2.143 693 G HA2 -0.292 3.712 3.960 0.074 0.000 0.248 693 G HA3 -0.292 3.712 3.960 0.074 0.000 0.248 693 G C -0.416 174.281 174.900 -0.339 0.000 0.991 693 G CA 0.237 45.281 45.100 -0.094 0.000 0.689 693 G HN 0.551 nan 8.290 nan 0.000 0.522 694 F N -1.123 118.826 119.950 -0.001 0.000 2.603 694 F HA 0.781 5.348 4.527 0.067 0.000 0.317 694 F C 0.393 176.188 175.800 -0.008 0.000 1.066 694 F CA -1.222 56.774 58.000 -0.006 0.000 0.941 694 F CB 1.670 40.667 39.000 -0.004 0.000 1.291 694 F HN -0.051 nan 8.300 nan 0.000 0.472 695 L N 2.740 124.081 121.223 0.198 0.000 2.346 695 L HA 0.551 4.935 4.340 0.074 0.000 0.274 695 L C -0.737 176.198 176.870 0.108 0.000 1.007 695 L CA -0.840 54.069 54.840 0.115 0.000 0.818 695 L CB 2.112 44.208 42.059 0.062 0.000 1.284 695 L HN 0.450 nan 8.230 nan 0.000 0.424 696 I N 3.550 124.160 120.570 0.065 0.000 2.325 696 I HA 0.108 4.323 4.170 0.074 0.000 0.291 696 I C 0.893 177.023 176.117 0.022 0.000 1.019 696 I CA -0.224 61.096 61.300 0.033 0.000 1.302 696 I CB 1.405 39.416 38.000 0.018 0.000 1.401 696 I HN 0.634 nan 8.210 nan 0.000 0.485 697 L N 5.650 126.878 121.223 0.008 0.000 2.249 697 L HA 0.314 4.698 4.340 0.074 0.000 0.207 697 L C 1.159 178.033 176.870 0.008 0.000 1.090 697 L CA 0.417 55.258 54.840 0.003 0.000 0.802 697 L CB -0.266 41.779 42.059 -0.022 0.000 0.947 697 L HN 0.904 nan 8.230 nan 0.000 0.453 698 G N -0.731 108.073 108.800 0.007 0.000 2.403 698 G HA2 0.014 4.019 3.960 0.074 0.000 0.223 698 G HA3 0.014 4.019 3.960 0.074 0.000 0.223 698 G C -1.381 173.527 174.900 0.013 0.000 1.287 698 G CA -0.804 44.303 45.100 0.013 0.000 0.982 698 G HN -0.264 nan 8.290 nan 0.000 0.471 699 K N 1.218 121.630 120.400 0.020 0.000 2.180 699 K HA 0.321 4.685 4.320 0.074 0.000 0.251 699 K C 0.653 177.271 176.600 0.031 0.000 1.014 699 K CA -0.461 55.840 56.287 0.023 0.000 0.913 699 K CB 0.768 33.283 32.500 0.025 0.000 1.008 699 K HN 0.716 nan 8.250 nan 0.000 0.490 700 E N 1.540 121.759 120.200 0.030 0.000 2.608 700 E HA -0.166 4.228 4.350 0.074 0.000 0.259 700 E C -0.744 175.898 176.600 0.070 0.000 0.951 700 E CA 0.453 56.879 56.400 0.044 0.000 0.945 700 E CB 0.393 30.113 29.700 0.033 0.000 0.916 700 E HN 0.256 nan 8.360 nan 0.000 0.477 701 D N 4.577 125.049 120.400 0.119 0.000 2.453 701 D HA 0.123 4.807 4.640 0.074 0.000 0.238 701 D C 0.208 176.603 176.300 0.158 0.000 1.088 701 D CA -0.392 53.708 54.000 0.166 0.000 0.854 701 D CB 1.063 42.042 40.800 0.299 0.000 1.076 701 D HN 0.433 nan 8.370 nan 0.000 0.533 702 K N 1.966 122.407 120.400 0.069 0.000 2.280 702 K HA -0.069 4.295 4.320 0.074 0.000 0.202 702 K C 1.748 178.342 176.600 -0.010 0.000 1.047 702 K CA 0.665 56.973 56.287 0.034 0.000 0.942 702 K CB 0.380 32.888 32.500 0.013 0.000 0.739 702 K HN 0.311 nan 8.250 nan 0.000 0.457 703 R N -0.434 120.018 120.500 -0.080 0.000 2.127 703 R HA -0.150 4.234 4.340 0.074 0.000 0.238 703 R C 1.094 177.192 176.300 -0.336 0.000 1.134 703 R CA 1.357 57.304 56.100 -0.255 0.000 0.975 703 R CB -0.112 29.922 30.300 -0.442 0.000 0.865 703 R HN 0.274 nan 8.270 nan 0.000 0.447 704 Y N -0.259 120.047 120.300 0.011 0.000 2.461 704 Y HA 0.253 4.851 4.550 0.080 0.000 0.277 704 Y C 1.210 177.117 175.900 0.011 0.000 1.182 704 Y CA 0.347 58.455 58.100 0.014 0.000 1.276 704 Y CB 0.427 38.898 38.460 0.019 0.000 1.087 704 Y HN 0.201 nan 8.280 nan 0.000 0.519 705 G N 0.252 109.105 108.800 0.088 0.000 2.710 705 G HA2 -0.171 3.834 3.960 0.074 0.000 0.668 705 G HA3 -0.171 3.834 3.960 0.074 0.000 0.668 705 G C -2.870 172.063 174.900 0.054 0.000 1.320 705 G CA -1.531 43.603 45.100 0.056 0.000 0.860 705 G HN -0.013 nan 8.290 nan 0.000 0.538 706 P HA 0.469 nan 4.420 nan 0.000 0.268 706 P C 0.530 177.844 177.300 0.023 0.000 1.205 706 P CA 0.701 63.815 63.100 0.023 0.000 0.771 706 P CB 0.641 32.349 31.700 0.014 0.000 0.858 707 A N 3.621 126.450 122.820 0.014 0.000 2.507 707 A HA 0.287 4.652 4.320 0.074 0.000 0.235 707 A C -0.107 177.472 177.584 -0.008 0.000 1.070 707 A CA 0.184 52.222 52.037 0.003 0.000 0.768 707 A CB -0.463 18.535 19.000 -0.004 0.000 1.011 707 A HN 0.523 nan 8.150 nan 0.000 0.502 708 L N 1.413 122.622 121.223 -0.024 0.000 2.342 708 L HA 0.464 4.849 4.340 0.074 0.000 0.271 708 L C 0.827 177.663 176.870 -0.056 0.000 1.008 708 L CA -0.675 54.145 54.840 -0.035 0.000 0.818 708 L CB 2.053 44.091 42.059 -0.036 0.000 1.296 708 L HN 0.891 nan 8.230 nan 0.000 0.427 709 S N 1.235 116.903 115.700 -0.054 0.000 2.600 709 S HA 0.295 4.809 4.470 0.074 0.000 0.265 709 S C 1.108 175.651 174.600 -0.096 0.000 1.325 709 S CA -0.765 57.394 58.200 -0.068 0.000 1.002 709 S CB 0.874 64.041 63.200 -0.056 0.000 0.921 709 S HN 0.506 nan 8.310 nan 0.000 0.554 710 I N 1.551 122.055 120.570 -0.111 0.000 2.916 710 I HA -0.111 4.103 4.170 0.074 0.000 0.267 710 I C 1.178 177.215 176.117 -0.134 0.000 1.263 710 I CA 0.746 61.958 61.300 -0.146 0.000 1.471 710 I CB -1.447 36.468 38.000 -0.141 0.000 1.089 710 I HN 0.733 nan 8.210 nan 0.000 0.468 711 N N 1.082 119.717 118.700 -0.107 0.000 2.235 711 N HA 0.033 4.817 4.740 0.074 0.000 0.209 711 N C 0.551 176.025 175.510 -0.060 0.000 1.122 711 N CA 0.044 53.038 53.050 -0.094 0.000 0.845 711 N CB 0.396 38.824 38.487 -0.100 0.000 1.004 711 N HN 0.455 nan 8.380 nan 0.000 0.499 712 E N 0.650 120.817 120.200 -0.055 0.000 2.569 712 E HA 0.244 4.638 4.350 0.074 0.000 0.205 712 E C 0.749 177.343 176.600 -0.011 0.000 1.006 712 E CA -0.092 56.290 56.400 -0.030 0.000 0.985 712 E CB 0.367 30.049 29.700 -0.029 0.000 1.060 712 E HN 0.288 nan 8.360 nan 0.000 0.460 713 L N 0.223 121.444 121.223 -0.003 0.000 2.640 713 L HA 0.075 4.459 4.340 0.074 0.000 0.230 713 L C 2.127 179.092 176.870 0.159 0.000 1.123 713 L CA 0.155 55.030 54.840 0.059 0.000 0.900 713 L CB 0.112 42.148 42.059 -0.038 0.000 1.146 713 L HN 0.116 nan 8.230 nan 0.000 0.484 714 S N -0.642 115.115 115.700 0.094 0.000 2.428 714 S HA -0.077 4.437 4.470 0.074 0.000 0.230 714 S C 1.528 176.168 174.600 0.066 0.000 1.014 714 S CA 0.801 59.052 58.200 0.086 0.000 0.957 714 S CB -0.258 62.969 63.200 0.045 0.000 0.784 714 S HN 0.408 nan 8.310 nan 0.000 0.499 715 N N 1.195 119.929 118.700 0.056 0.000 2.467 715 N HA 0.268 5.052 4.740 0.074 0.000 0.184 715 N C 0.058 175.599 175.510 0.053 0.000 1.106 715 N CA 0.069 53.145 53.050 0.043 0.000 0.892 715 N CB -0.381 38.125 38.487 0.032 0.000 0.969 715 N HN 0.456 nan 8.380 nan 0.000 0.454 716 L N 1.319 122.593 121.223 0.084 0.000 2.455 716 L HA 0.114 4.498 4.340 0.074 0.000 0.272 716 L C 0.670 177.569 176.870 0.049 0.000 1.174 716 L CA -0.500 54.394 54.840 0.089 0.000 0.869 716 L CB 0.407 42.567 42.059 0.168 0.000 1.130 716 L HN 0.058 nan 8.230 nan 0.000 0.474 717 A N 5.454 128.294 122.820 0.033 0.000 2.462 717 A HA 0.171 4.535 4.320 0.074 0.000 0.243 717 A C 0.030 177.602 177.584 -0.021 0.000 1.076 717 A CA -0.534 51.507 52.037 0.007 0.000 0.773 717 A CB 0.130 19.137 19.000 0.013 0.000 1.010 717 A HN 0.604 nan 8.150 nan 0.000 0.493 718 K N 1.070 121.443 120.400 -0.045 0.000 2.524 718 K HA 0.164 4.528 4.320 0.074 0.000 0.279 718 K C 1.289 177.857 176.600 -0.052 0.000 0.993 718 K CA 1.130 57.371 56.287 -0.076 0.000 1.030 718 K CB -0.192 32.267 32.500 -0.067 0.000 0.891 718 K HN 1.677 nan 8.250 nan 0.000 0.488 719 G N 1.524 110.284 108.800 -0.066 0.000 2.212 719 G HA2 -0.349 3.655 3.960 0.074 0.000 0.266 719 G HA3 -0.349 3.655 3.960 0.074 0.000 0.266 719 G C 0.234 175.121 174.900 -0.021 0.000 0.978 719 G CA 0.805 45.882 45.100 -0.039 0.000 0.632 719 G HN 0.689 nan 8.290 nan 0.000 0.537 720 E N 0.694 120.888 120.200 -0.010 0.000 2.349 720 E HA 0.555 4.950 4.350 0.074 0.000 0.265 720 E C 0.157 176.755 176.600 -0.004 0.000 1.064 720 E CA -0.590 55.818 56.400 0.013 0.000 0.886 720 E CB 0.435 30.159 29.700 0.040 0.000 1.036 720 E HN 0.342 nan 8.360 nan 0.000 0.413 721 K N 1.237 121.600 120.400 -0.062 0.000 2.203 721 K HA 0.741 5.105 4.320 0.074 0.000 0.251 721 K C -1.119 175.396 176.600 -0.143 0.000 0.944 721 K CA -0.836 55.327 56.287 -0.207 0.000 0.829 721 K CB 2.054 34.191 32.500 -0.603 0.000 1.125 721 K HN 0.533 nan 8.250 nan 0.000 0.430 722 A N 1.947 124.703 122.820 -0.107 0.000 2.601 722 A HA 0.408 4.773 4.320 0.074 0.000 0.291 722 A C -1.578 175.994 177.584 -0.020 0.000 1.075 722 A CA -1.019 51.016 52.037 -0.003 0.000 0.671 722 A CB 1.139 20.164 19.000 0.041 0.000 1.277 722 A HN 0.669 nan 8.150 nan 0.000 0.417 723 N N 0.169 118.882 118.700 0.023 0.000 2.455 723 N HA 0.534 5.318 4.740 0.074 0.000 0.280 723 N C -1.097 174.398 175.510 -0.026 0.000 1.055 723 N CA -0.015 53.040 53.050 0.008 0.000 0.961 723 N CB 1.773 40.286 38.487 0.043 0.000 1.121 723 N HN 0.397 nan 8.380 nan 0.000 0.476 724 V N 2.909 122.792 119.914 -0.051 0.000 2.531 724 V HA 0.306 4.470 4.120 0.074 0.000 0.301 724 V C 0.204 176.261 176.094 -0.061 0.000 1.034 724 V CA -0.830 61.420 62.300 -0.082 0.000 0.865 724 V CB 1.966 33.697 31.823 -0.154 0.000 0.995 724 V HN 0.463 nan 8.190 nan 0.000 0.424 725 L N 5.226 126.416 121.223 -0.055 0.000 2.623 725 L HA 0.176 4.560 4.340 0.074 0.000 0.281 725 L C 1.053 177.892 176.870 -0.052 0.000 1.150 725 L CA 0.195 55.009 54.840 -0.043 0.000 0.965 725 L CB 0.121 42.158 42.059 -0.036 0.000 1.303 725 L HN 0.618 nan 8.230 nan 0.000 0.467 726 I N 2.095 122.639 120.570 -0.044 0.000 3.793 726 I HA 0.341 4.555 4.170 0.074 0.000 0.315 726 I C 0.970 177.069 176.117 -0.030 0.000 1.275 726 I CA 0.224 61.497 61.300 -0.045 0.000 1.214 726 I CB -0.309 37.669 38.000 -0.038 0.000 1.018 726 I HN 0.655 nan 8.210 nan 0.000 0.439 727 G N 0.321 109.106 108.800 -0.024 0.000 2.592 727 G HA2 -0.033 3.971 3.960 0.074 0.000 0.685 727 G HA3 -0.033 3.971 3.960 0.074 0.000 0.685 727 G C -0.149 174.746 174.900 -0.008 0.000 1.278 727 G CA -0.331 44.759 45.100 -0.016 0.000 0.822 727 G HN 0.229 nan 8.290 nan 0.000 0.652 728 Q N -1.049 118.748 119.800 -0.005 0.000 2.481 728 Q HA -0.193 4.191 4.340 0.074 0.000 0.258 728 Q C 1.686 177.685 176.000 -0.001 0.000 0.961 728 Q CA 2.266 58.069 55.803 -0.000 0.000 1.121 728 Q CB -1.678 27.062 28.738 0.005 0.000 1.503 728 Q HN 2.939 nan 8.270 nan 0.000 0.544 729 G N -0.600 108.197 108.800 -0.005 0.000 2.179 729 G HA2 -0.264 3.740 3.960 0.074 0.000 0.260 729 G HA3 -0.264 3.740 3.960 0.074 0.000 0.260 729 G C -0.216 174.681 174.900 -0.004 0.000 0.977 729 G CA 0.228 45.325 45.100 -0.005 0.000 0.641 729 G HN 0.383 nan 8.290 nan 0.000 0.533 730 D N 0.383 120.780 120.400 -0.005 0.000 2.350 730 D HA 0.492 5.176 4.640 0.074 0.000 0.249 730 D C 0.421 176.716 176.300 -0.009 0.000 1.119 730 D CA 0.086 54.084 54.000 -0.004 0.000 0.886 730 D CB 1.799 42.598 40.800 -0.002 0.000 1.195 730 D HN 0.156 nan 8.370 nan 0.000 0.437 731 V N 2.967 122.878 119.914 -0.005 0.000 2.417 731 V HA 0.460 4.625 4.120 0.074 0.000 0.291 731 V C 0.324 176.416 176.094 -0.003 0.000 1.024 731 V CA -0.760 61.536 62.300 -0.007 0.000 0.861 731 V CB 1.568 33.391 31.823 0.000 0.000 0.985 731 V HN 0.397 nan 8.190 nan 0.000 0.436 732 V N 3.232 123.139 119.914 -0.012 0.000 3.001 732 V HA 0.737 4.902 4.120 0.074 0.000 0.314 732 V C -0.805 175.280 176.094 -0.016 0.000 1.099 732 V CA -1.174 61.120 62.300 -0.009 0.000 0.989 732 V CB 2.028 33.843 31.823 -0.014 0.000 1.040 732 V HN 0.632 nan 8.190 nan 0.000 0.434 733 L N 4.320 125.536 121.223 -0.011 0.000 2.319 733 L HA 0.716 5.100 4.340 0.074 0.000 0.280 733 L C 0.081 176.924 176.870 -0.044 0.000 1.099 733 L CA 0.463 55.282 54.840 -0.036 0.000 0.828 733 L CB 1.083 43.118 42.059 -0.041 0.000 1.150 733 L HN 0.987 nan 8.230 nan 0.000 0.442 734 V N 3.463 123.347 119.914 -0.049 0.000 3.158 734 V HA 0.699 4.863 4.120 0.074 0.000 0.315 734 V C -0.603 175.512 176.094 0.037 0.000 1.148 734 V CA -0.931 61.374 62.300 0.009 0.000 1.042 734 V CB 2.020 33.847 31.823 0.007 0.000 1.101 734 V HN 0.892 nan 8.190 nan 0.000 0.448 735 M N 2.170 121.855 119.600 0.140 0.000 2.326 735 M HA 0.490 5.014 4.480 0.074 0.000 0.292 735 M C -0.876 175.501 176.300 0.128 0.000 1.081 735 M CA -0.674 54.682 55.300 0.094 0.000 0.919 735 M CB 1.904 34.504 32.600 -0.001 0.000 1.634 735 M HN 0.966 nan 8.290 nan 0.000 0.451 736 K N 4.654 125.048 120.400 -0.011 0.000 2.383 736 K HA 0.249 4.613 4.320 0.074 0.000 0.286 736 K C -0.576 175.848 176.600 -0.293 0.000 1.051 736 K CA -0.120 55.887 56.287 -0.468 0.000 0.974 736 K CB 0.675 32.923 32.500 -0.420 0.000 0.968 736 K HN 0.692 nan 8.250 nan 0.000 0.475 737 R N 3.674 123.978 120.500 -0.326 0.000 2.590 737 R HA 0.008 4.392 4.340 0.074 0.000 0.274 737 R C 0.902 177.114 176.300 -0.148 0.000 1.061 737 R CA 0.083 56.078 56.100 -0.174 0.000 1.081 737 R CB 0.639 30.856 30.300 -0.138 0.000 0.984 737 R HN 0.656 nan 8.270 nan 0.000 0.448 738 K N 2.051 122.398 120.400 -0.090 0.000 2.067 738 K HA -0.035 4.330 4.320 0.074 0.000 0.203 738 K C 1.309 177.876 176.600 -0.055 0.000 1.048 738 K CA 0.874 57.122 56.287 -0.066 0.000 0.954 738 K CB 0.003 32.478 32.500 -0.043 0.000 0.737 738 K HN 0.521 nan 8.250 nan 0.000 0.444 739 R N 3.099 123.572 120.500 -0.046 0.000 2.641 739 R HA 0.077 4.461 4.340 0.074 0.000 0.269 739 R C -0.130 176.147 176.300 -0.039 0.000 1.074 739 R CA 0.304 56.385 56.100 -0.033 0.000 1.133 739 R CB -0.492 29.796 30.300 -0.021 0.000 1.029 739 R HN 0.394 nan 8.270 nan 0.000 0.488 740 D N -1.108 119.275 120.400 -0.028 0.000 2.599 740 D HA 0.518 5.203 4.640 0.074 0.000 0.252 740 D C -0.945 175.346 176.300 -0.014 0.000 1.232 740 D CA -0.073 53.911 54.000 -0.027 0.000 0.819 740 D CB 1.491 42.271 40.800 -0.034 0.000 1.401 740 D HN 0.660 nan 8.370 nan 0.000 0.429 741 S N 0.000 115.695 115.700 -0.009 0.000 2.498 741 S HA 0.000 4.514 4.470 0.074 0.000 0.327 741 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 741 S CB 0.000 63.201 63.200 0.002 0.000 0.593 741 S HN 0.000 nan 8.310 nan 0.000 0.517