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 3b2r_1_B DATA FIRST_RESID 538 DATA SEQUENCE RELQSLAAAV VPSAQTLKIT DFSFSDFELS DLETALCTIR MFTDLNLVQN DATA SEQUENCE FQMKHEVLCR WILSVKKNYR KNVAYHNWRH AFNTAQCMFA ALKAGKIQNK DATA SEQUENCE LTDLEILALL IAALSHDLDH RGXXXXXXXX XXXXXXXXXC HSIMEHHHFD DATA SEQUENCE QCLMILNSPG NQILSGLSIE EYKTTLKIIK QAILATDLAL YIKRRGEFFE DATA SEQUENCE LIRKNQFNLE DPHQKELFLA MLMTACDLSA ITKPWPIQQR IAELVATEFF DATA SEQUENCE DQXXXXXXXX XXXXXXXXXX XKKNKIPSMQ VGFIDAICLQ LYEALTHVSE DATA SEQUENCE DCFPLLDGCR KNRQKWQALA EQQ 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 538 R HA 0.000 nan 4.340 nan 0.000 0.208 538 R C 0.000 176.285 176.300 -0.026 0.000 0.893 538 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 538 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 539 E N 2.033 122.211 120.200 -0.038 0.000 2.086 539 E HA -0.248 4.101 4.350 -0.001 0.000 0.200 539 E C 1.786 178.362 176.600 -0.041 0.000 1.012 539 E CA 1.877 58.249 56.400 -0.047 0.000 0.812 539 E CB -0.151 29.505 29.700 -0.073 0.000 0.743 539 E HN 0.052 nan 8.360 nan 0.000 0.453 540 L N 1.355 122.553 121.223 -0.042 0.000 2.081 540 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 540 L C 2.376 179.241 176.870 -0.008 0.000 1.080 540 L CA 1.881 56.702 54.840 -0.033 0.000 0.754 540 L CB -0.419 41.621 42.059 -0.031 0.000 0.893 540 L HN 0.138 nan 8.230 nan 0.000 0.433 541 Q N -1.788 118.010 119.800 -0.004 0.000 2.062 541 Q HA -0.172 4.168 4.340 -0.001 0.000 0.196 541 Q C 2.362 178.372 176.000 0.018 0.000 0.967 541 Q CA 1.583 57.392 55.803 0.010 0.000 0.832 541 Q CB -0.073 28.667 28.738 0.004 0.000 0.899 541 Q HN 0.579 nan 8.270 nan 0.000 0.442 542 S N 0.274 115.978 115.700 0.007 0.000 2.343 542 S HA -0.171 4.298 4.470 -0.001 0.000 0.219 542 S C 1.961 176.576 174.600 0.024 0.000 1.033 542 S CA 1.286 59.492 58.200 0.010 0.000 1.014 542 S CB -0.494 62.704 63.200 -0.002 0.000 0.915 542 S HN 0.427 nan 8.310 nan 0.000 0.435 543 L N 2.081 123.312 121.223 0.014 0.000 1.990 543 L HA -0.021 4.319 4.340 -0.001 0.000 0.213 543 L C 2.524 179.453 176.870 0.098 0.000 1.072 543 L CA 2.457 57.312 54.840 0.025 0.000 0.755 543 L CB -1.355 40.691 42.059 -0.023 0.000 0.889 543 L HN 0.359 nan 8.230 nan 0.000 0.432 544 A N -0.844 122.041 122.820 0.109 0.000 1.933 544 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 544 A C 2.334 180.066 177.584 0.246 0.000 1.175 544 A CA 1.790 53.995 52.037 0.279 0.000 0.628 544 A CB -1.043 18.068 19.000 0.184 0.000 0.814 544 A HN 0.607 nan 8.150 nan 0.000 0.444 545 A N -0.714 122.169 122.820 0.104 0.000 2.132 545 A HA 0.581 4.901 4.320 -0.001 0.000 0.213 545 A C 1.409 179.011 177.584 0.029 0.000 1.154 545 A CA 0.738 52.798 52.037 0.038 0.000 0.753 545 A CB -0.721 18.292 19.000 0.023 0.000 0.826 545 A HN 0.977 nan 8.150 nan 0.000 0.469 546 A N 0.066 122.921 122.820 0.057 0.000 2.462 546 A HA 0.477 4.796 4.320 -0.001 0.000 0.243 546 A C 0.356 177.967 177.584 0.044 0.000 1.076 546 A CA -0.173 51.891 52.037 0.045 0.000 0.773 546 A CB 0.023 19.053 19.000 0.049 0.000 1.010 546 A HN 0.361 nan 8.150 nan 0.000 0.493 547 V N 2.289 122.220 119.914 0.028 0.000 2.775 547 V HA 0.206 4.325 4.120 -0.001 0.000 0.299 547 V C 0.256 176.376 176.094 0.045 0.000 1.062 547 V CA -0.184 62.130 62.300 0.023 0.000 1.063 547 V CB 1.425 33.257 31.823 0.016 0.000 0.994 547 V HN 0.567 nan 8.190 nan 0.000 0.483 548 V N 6.405 126.350 119.914 0.051 0.000 2.313 548 V HA 0.308 4.427 4.120 -0.001 0.000 0.278 548 V C -1.668 174.456 176.094 0.050 0.000 1.017 548 V CA -1.386 60.953 62.300 0.064 0.000 0.823 548 V CB 1.057 32.935 31.823 0.091 0.000 1.010 548 V HN 0.841 nan 8.190 nan 0.000 0.443 549 P HA 0.110 nan 4.420 nan 0.000 0.270 549 P C 0.262 177.586 177.300 0.040 0.000 1.227 549 P CA 0.010 63.136 63.100 0.042 0.000 0.788 549 P CB 0.574 32.302 31.700 0.046 0.000 0.926 550 S N -0.105 115.618 115.700 0.040 0.000 2.596 550 S HA 0.247 4.716 4.470 -0.001 0.000 0.260 550 S C 1.491 176.111 174.600 0.033 0.000 1.336 550 S CA -0.026 58.198 58.200 0.040 0.000 0.993 550 S CB 0.181 63.407 63.200 0.044 0.000 0.923 550 S HN 0.593 nan 8.310 nan 0.000 0.567 551 A N 0.450 123.292 122.820 0.036 0.000 1.898 551 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 551 A C 2.336 179.949 177.584 0.049 0.000 1.181 551 A CA 1.647 53.695 52.037 0.018 0.000 0.620 551 A CB -1.224 17.839 19.000 0.104 0.000 0.819 551 A HN 0.968 nan 8.150 nan 0.000 0.442 552 Q N -0.642 119.197 119.800 0.064 0.000 2.002 552 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 552 Q C 2.067 178.107 176.000 0.066 0.000 0.988 552 Q CA 2.460 58.301 55.803 0.064 0.000 0.843 552 Q CB -0.450 28.321 28.738 0.055 0.000 0.908 552 Q HN 0.554 nan 8.270 nan 0.000 0.420 553 T N 1.590 116.179 114.554 0.059 0.000 2.699 553 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 553 T C 1.702 176.451 174.700 0.082 0.000 1.036 553 T CA 1.473 63.610 62.100 0.062 0.000 1.147 553 T CB -0.190 68.710 68.868 0.053 0.000 0.862 553 T HN 0.282 nan 8.240 nan 0.000 0.446 554 L N 0.178 121.449 121.223 0.081 0.000 2.478 554 L HA 0.112 4.452 4.340 -0.001 0.000 0.223 554 L C 1.189 178.173 176.870 0.189 0.000 1.140 554 L CA 0.584 55.495 54.840 0.118 0.000 0.842 554 L CB -0.369 41.724 42.059 0.057 0.000 0.953 554 L HN 0.271 nan 8.230 nan 0.000 0.452 555 K N -0.357 120.131 120.400 0.147 0.000 3.193 555 K HA -0.229 4.090 4.320 -0.001 0.000 0.294 555 K C 1.077 177.788 176.600 0.184 0.000 1.185 555 K CA 1.081 57.486 56.287 0.197 0.000 0.866 555 K CB -1.820 30.840 32.500 0.267 0.000 1.227 555 K HN 0.556 nan 8.250 nan 0.000 0.467 556 I N -3.214 117.323 120.570 -0.055 0.000 3.334 556 I HA -0.071 4.098 4.170 -0.001 0.000 0.282 556 I C 1.188 177.260 176.117 -0.074 0.000 1.313 556 I CA 0.991 62.051 61.300 -0.400 0.000 1.396 556 I CB -0.088 37.528 38.000 -0.640 0.000 1.054 556 I HN -0.043 nan 8.210 nan 0.000 0.495 557 T N 0.287 114.892 114.554 0.084 0.000 3.081 557 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 557 T C 0.332 174.963 174.700 -0.116 0.000 1.100 557 T CA 0.069 62.222 62.100 0.088 0.000 1.038 557 T CB -0.272 68.648 68.868 0.087 0.000 0.962 557 T HN 0.376 nan 8.240 nan 0.000 0.516 558 D N 0.675 121.059 120.400 -0.027 0.000 2.256 558 D HA 0.252 4.891 4.640 -0.001 0.000 0.250 558 D C 0.501 176.804 176.300 0.005 0.000 1.093 558 D CA -0.454 53.541 54.000 -0.009 0.000 0.882 558 D CB 1.133 42.007 40.800 0.123 0.000 1.185 558 D HN 0.150 nan 8.370 nan 0.000 0.437 559 F N 0.524 120.520 119.950 0.078 0.000 2.234 559 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 559 F C 2.342 178.183 175.800 0.068 0.000 1.087 559 F CA 0.650 58.679 58.000 0.048 0.000 1.340 559 F CB 0.196 39.199 39.000 0.005 0.000 1.031 559 F HN 0.195 nan 8.300 nan 0.000 0.500 560 S N -0.247 115.606 115.700 0.254 0.000 2.603 560 S HA -0.020 4.450 4.470 -0.001 0.000 0.220 560 S C 0.380 175.073 174.600 0.155 0.000 0.967 560 S CA -0.324 57.977 58.200 0.169 0.000 0.920 560 S CB -0.887 62.388 63.200 0.125 0.000 0.773 560 S HN 0.234 nan 8.310 nan 0.000 0.529 561 F N 3.226 123.201 119.950 0.042 0.000 2.623 561 F HA 0.111 4.638 4.527 -0.001 0.000 0.381 561 F C 0.481 176.288 175.800 0.011 0.000 1.081 561 F CA 0.325 58.333 58.000 0.013 0.000 1.293 561 F CB 0.357 39.338 39.000 -0.031 0.000 1.006 561 F HN -0.033 nan 8.300 nan 0.000 0.578 562 S N 3.943 119.079 115.700 -0.941 0.000 2.538 562 S HA 0.304 4.774 4.470 -0.001 0.000 0.288 562 S C -0.105 173.916 174.600 -0.966 0.000 1.108 562 S CA -0.397 57.393 58.200 -0.683 0.000 0.971 562 S CB 1.047 64.124 63.200 -0.205 0.000 1.041 562 S HN 0.772 nan 8.310 nan 0.000 0.483 563 D N 3.361 123.397 120.400 -0.606 0.000 2.431 563 D HA 0.052 4.692 4.640 -0.001 0.000 0.213 563 D C 0.695 176.875 176.300 -0.199 0.000 1.130 563 D CA -0.107 53.718 54.000 -0.292 0.000 0.834 563 D CB -0.293 40.545 40.800 0.063 0.000 0.985 563 D HN 0.484 nan 8.370 nan 0.000 0.504 564 F N 1.778 121.673 119.950 -0.091 0.000 2.333 564 F HA 0.038 4.565 4.527 -0.001 0.000 0.300 564 F C 1.896 177.675 175.800 -0.036 0.000 1.083 564 F CA 1.017 58.988 58.000 -0.047 0.000 1.395 564 F CB 0.017 38.983 39.000 -0.056 0.000 1.056 564 F HN 0.026 nan 8.300 nan 0.000 0.529 565 E N -0.467 119.798 120.200 0.108 0.000 2.498 565 E HA 0.181 4.530 4.350 -0.001 0.000 0.203 565 E C 0.124 176.749 176.600 0.042 0.000 1.013 565 E CA -0.078 56.361 56.400 0.066 0.000 0.927 565 E CB 0.350 30.074 29.700 0.040 0.000 1.012 565 E HN 0.242 nan 8.360 nan 0.000 0.482 566 L N 1.369 122.612 121.223 0.033 0.000 2.360 566 L HA 0.311 4.650 4.340 -0.001 0.000 0.271 566 L C 0.532 177.418 176.870 0.028 0.000 1.057 566 L CA -0.873 53.989 54.840 0.037 0.000 0.803 566 L CB 1.329 43.426 42.059 0.063 0.000 1.207 566 L HN -0.020 nan 8.230 nan 0.000 0.445 567 S N -1.071 114.641 115.700 0.020 0.000 2.586 567 S HA 0.133 4.602 4.470 -0.001 0.000 0.274 567 S C 0.371 174.966 174.600 -0.008 0.000 1.281 567 S CA -0.777 57.428 58.200 0.009 0.000 1.035 567 S CB 1.547 64.750 63.200 0.005 0.000 0.962 567 S HN 0.610 nan 8.310 nan 0.000 0.512 568 D N 0.388 120.784 120.400 -0.008 0.000 2.239 568 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 568 D C 1.502 177.759 176.300 -0.073 0.000 0.993 568 D CA 1.004 54.990 54.000 -0.023 0.000 0.874 568 D CB -0.187 40.581 40.800 -0.053 0.000 0.922 568 D HN 0.506 nan 8.370 nan 0.000 0.464 569 L N 0.644 121.832 121.223 -0.059 0.000 2.095 569 L HA -0.008 4.332 4.340 -0.001 0.000 0.204 569 L C 1.772 178.619 176.870 -0.038 0.000 1.080 569 L CA 1.593 56.397 54.840 -0.059 0.000 0.759 569 L CB -0.321 41.715 42.059 -0.038 0.000 0.914 569 L HN -0.046 nan 8.230 nan 0.000 0.439 570 E N -0.854 119.334 120.200 -0.020 0.000 2.110 570 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 570 E C 1.963 178.552 176.600 -0.018 0.000 0.988 570 E CA 1.703 58.107 56.400 0.007 0.000 0.804 570 E CB -0.203 29.517 29.700 0.033 0.000 0.745 570 E HN 0.723 nan 8.360 nan 0.000 0.458 571 T N -1.109 113.367 114.554 -0.130 0.000 2.915 571 T HA -0.034 4.316 4.350 -0.001 0.000 0.269 571 T C 2.000 176.582 174.700 -0.196 0.000 1.071 571 T CA 0.926 62.747 62.100 -0.466 0.000 1.132 571 T CB -0.092 68.260 68.868 -0.859 0.000 0.878 571 T HN 0.143 nan 8.240 nan 0.000 0.479 572 A N 1.748 124.537 122.820 -0.051 0.000 1.898 572 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 572 A C 2.446 180.072 177.584 0.070 0.000 1.181 572 A CA 1.121 53.169 52.037 0.019 0.000 0.620 572 A CB -0.833 18.127 19.000 -0.067 0.000 0.819 572 A HN 0.529 nan 8.150 nan 0.000 0.442 573 L N -0.722 120.531 121.223 0.050 0.000 2.083 573 L HA -0.253 4.087 4.340 -0.001 0.000 0.209 573 L C 2.731 179.659 176.870 0.097 0.000 1.083 573 L CA 1.178 56.062 54.840 0.073 0.000 0.752 573 L CB -0.800 41.296 42.059 0.061 0.000 0.899 573 L HN 0.491 nan 8.230 nan 0.000 0.433 574 C N -0.426 118.947 119.300 0.122 0.000 2.413 574 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 574 C C 2.963 178.041 174.990 0.147 0.000 1.236 574 C CA 1.541 60.641 59.018 0.138 0.000 1.735 574 C CB -0.909 27.030 27.740 0.333 0.000 2.031 574 C HN 0.538 nan 8.230 nan 0.000 0.474 575 T N 1.520 116.259 114.554 0.307 0.000 2.720 575 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 575 T C 1.592 176.513 174.700 0.368 0.000 1.037 575 T CA 1.637 63.965 62.100 0.381 0.000 1.144 575 T CB -0.355 68.824 68.868 0.518 0.000 0.864 575 T HN 0.501 nan 8.240 nan 0.000 0.444 576 I N 0.854 121.571 120.570 0.246 0.000 2.208 576 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 576 I C 2.796 179.027 176.117 0.190 0.000 1.097 576 I CA 1.195 62.614 61.300 0.198 0.000 1.363 576 I CB -0.351 37.719 38.000 0.116 0.000 1.051 576 I HN 0.083 nan 8.210 nan 0.000 0.413 577 R N 1.344 121.903 120.500 0.098 0.000 2.120 577 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 577 R C 2.079 178.343 176.300 -0.060 0.000 1.123 577 R CA 1.683 57.792 56.100 0.014 0.000 0.975 577 R CB -0.449 29.814 30.300 -0.062 0.000 0.866 577 R HN 0.292 nan 8.270 nan 0.000 0.446 578 M N -1.003 118.516 119.600 -0.134 0.000 2.067 578 M HA -0.086 4.393 4.480 -0.001 0.000 0.260 578 M C 1.824 178.181 176.300 0.095 0.000 1.069 578 M CA 1.785 56.943 55.300 -0.237 0.000 1.117 578 M CB -0.398 32.047 32.600 -0.259 0.000 1.334 578 M HN 0.062 nan 8.290 nan 0.000 0.407 579 F N 0.391 120.390 119.950 0.082 0.000 2.161 579 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 579 F C 2.605 178.476 175.800 0.119 0.000 1.089 579 F CA 1.611 59.679 58.000 0.115 0.000 1.282 579 F CB -0.961 38.099 39.000 0.100 0.000 1.010 579 F HN 0.168 nan 8.300 nan 0.000 0.485 580 T N -1.163 113.567 114.554 0.293 0.000 2.732 580 T HA -0.163 4.187 4.350 -0.001 0.000 0.261 580 T C 1.313 176.117 174.700 0.175 0.000 1.040 580 T CA 1.613 63.834 62.100 0.200 0.000 1.145 580 T CB -0.417 68.544 68.868 0.155 0.000 0.866 580 T HN 0.078 nan 8.240 nan 0.000 0.427 581 D N 0.737 121.255 120.400 0.197 0.000 2.350 581 D HA 0.072 4.712 4.640 -0.001 0.000 0.216 581 D C 1.501 177.936 176.300 0.224 0.000 0.968 581 D CA 0.397 54.536 54.000 0.233 0.000 0.894 581 D CB -0.186 40.825 40.800 0.351 0.000 0.909 581 D HN 0.296 nan 8.370 nan 0.000 0.520 582 L N -0.273 121.088 121.223 0.229 0.000 2.592 582 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 582 L C 0.026 176.959 176.870 0.105 0.000 1.127 582 L CA 0.088 55.010 54.840 0.137 0.000 0.884 582 L CB -0.293 41.840 42.059 0.122 0.000 1.065 582 L HN 0.058 nan 8.230 nan 0.000 0.457 583 N N -0.884 117.886 118.700 0.117 0.000 2.776 583 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 583 N C 0.967 176.536 175.510 0.098 0.000 1.112 583 N CA 0.049 53.146 53.050 0.079 0.000 0.733 583 N CB -1.217 37.283 38.487 0.021 0.000 1.097 583 N HN 0.318 nan 8.380 nan 0.000 0.558 584 L N -0.566 120.786 121.223 0.214 0.000 2.162 584 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 584 L C 2.218 179.300 176.870 0.354 0.000 1.086 584 L CA 0.865 55.934 54.840 0.382 0.000 0.778 584 L CB -0.232 42.105 42.059 0.465 0.000 0.928 584 L HN 0.097 nan 8.230 nan 0.000 0.446 585 V N -0.092 119.978 119.914 0.260 0.000 2.407 585 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 585 V C 2.401 178.563 176.094 0.113 0.000 1.055 585 V CA 1.796 64.202 62.300 0.176 0.000 1.049 585 V CB -0.457 31.455 31.823 0.148 0.000 0.662 585 V HN 0.511 nan 8.190 nan 0.000 0.455 586 Q N 0.228 120.069 119.800 0.070 0.000 1.961 586 Q HA -0.160 4.179 4.340 -0.001 0.000 0.197 586 Q C 2.163 178.119 176.000 -0.074 0.000 0.977 586 Q CA 1.450 57.257 55.803 0.006 0.000 0.830 586 Q CB -0.137 28.599 28.738 -0.004 0.000 0.896 586 Q HN 0.570 nan 8.270 nan 0.000 0.437 587 N N -0.169 118.411 118.700 -0.200 0.000 2.417 587 N HA -0.150 4.589 4.740 -0.001 0.000 0.187 587 N C 0.355 175.465 175.510 -0.667 0.000 1.027 587 N CA 1.091 53.853 53.050 -0.481 0.000 0.891 587 N CB -0.031 38.022 38.487 -0.724 0.000 0.956 587 N HN 0.244 nan 8.380 nan 0.000 0.442 588 F N -0.069 119.903 119.950 0.036 0.000 2.735 588 F HA 0.238 4.765 4.527 -0.001 0.000 0.308 588 F C 0.047 175.857 175.800 0.017 0.000 1.112 588 F CA -0.691 57.325 58.000 0.027 0.000 1.235 588 F CB -0.166 38.853 39.000 0.033 0.000 1.027 588 F HN -0.284 nan 8.300 nan 0.000 0.528 589 Q N 0.502 120.367 119.800 0.109 0.000 2.417 589 Q HA -0.221 4.119 4.340 -0.001 0.000 0.350 589 Q C -0.251 175.797 176.000 0.080 0.000 1.364 589 Q CA 0.894 56.742 55.803 0.075 0.000 1.024 589 Q CB -1.569 27.201 28.738 0.053 0.000 1.235 589 Q HN 0.494 nan 8.270 nan 0.000 0.388 590 M N 0.454 120.105 119.600 0.086 0.000 2.250 590 M HA 0.208 4.687 4.480 -0.001 0.000 0.344 590 M C 0.483 176.803 176.300 0.034 0.000 1.150 590 M CA 0.059 55.384 55.300 0.041 0.000 1.147 590 M CB 0.953 33.560 32.600 0.012 0.000 1.498 590 M HN 0.033 nan 8.290 nan 0.000 0.461 591 K N 1.073 121.482 120.400 0.014 0.000 2.227 591 K HA 0.110 4.430 4.320 -0.001 0.000 0.280 591 K C 0.505 177.128 176.600 0.039 0.000 1.041 591 K CA -0.332 55.977 56.287 0.037 0.000 0.905 591 K CB 1.035 33.551 32.500 0.026 0.000 1.068 591 K HN 0.572 nan 8.250 nan 0.000 0.470 592 H N 3.550 122.616 119.070 -0.007 0.000 2.267 592 H HA -0.245 4.311 4.556 -0.001 0.000 0.291 592 H C 1.836 177.159 175.328 -0.008 0.000 1.094 592 H CA 2.728 58.771 56.048 -0.007 0.000 1.227 592 H CB 0.456 30.219 29.762 0.001 0.000 1.351 592 H HN 0.728 nan 8.280 nan 0.000 0.483 593 E N 0.229 120.456 120.200 0.045 0.000 2.153 593 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 593 E C 2.388 178.964 176.600 -0.041 0.000 0.988 593 E CA 1.389 57.784 56.400 -0.009 0.000 0.811 593 E CB -0.802 28.926 29.700 0.047 0.000 0.746 593 E HN 0.477 nan 8.360 nan 0.000 0.466 594 V N 1.381 121.280 119.914 -0.027 0.000 2.379 594 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 594 V C 2.520 178.604 176.094 -0.017 0.000 1.044 594 V CA 1.475 63.768 62.300 -0.012 0.000 1.036 594 V CB -0.655 31.159 31.823 -0.015 0.000 0.664 594 V HN 0.158 nan 8.190 nan 0.000 0.453 595 L N 0.078 121.242 121.223 -0.098 0.000 1.994 595 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 595 L C 2.477 179.299 176.870 -0.079 0.000 1.071 595 L CA 2.159 56.911 54.840 -0.146 0.000 0.745 595 L CB -0.982 40.912 42.059 -0.275 0.000 0.892 595 L HN 0.345 nan 8.230 nan 0.000 0.431 596 C N -0.292 118.888 119.300 -0.201 0.000 2.398 596 C HA -0.206 4.253 4.460 -0.001 0.000 0.276 596 C C 2.930 177.869 174.990 -0.085 0.000 1.222 596 C CA 1.373 60.285 59.018 -0.177 0.000 1.746 596 C CB -1.134 26.454 27.740 -0.252 0.000 2.039 596 C HN 0.586 nan 8.230 nan 0.000 0.470 597 R N -0.927 119.545 120.500 -0.048 0.000 2.073 597 R HA -0.197 4.142 4.340 -0.001 0.000 0.234 597 R C 2.187 178.486 176.300 -0.001 0.000 1.134 597 R CA 2.085 58.169 56.100 -0.026 0.000 0.952 597 R CB -0.503 29.797 30.300 0.000 0.000 0.850 597 R HN 0.701 nan 8.270 nan 0.000 0.433 598 W N 1.400 122.637 121.300 -0.107 0.000 2.335 598 W HA -0.200 4.460 4.660 -0.001 0.000 0.311 598 W C 1.650 178.129 176.519 -0.067 0.000 1.213 598 W CA 1.792 59.090 57.345 -0.078 0.000 1.274 598 W CB -0.357 29.047 29.460 -0.093 0.000 1.148 598 W HN 0.064 nan 8.180 nan 0.000 0.498 599 I N 0.276 120.814 120.570 -0.054 0.000 2.099 599 I HA -0.396 3.774 4.170 -0.001 0.000 0.239 599 I C 2.482 178.364 176.117 -0.392 0.000 1.066 599 I CA 1.854 63.022 61.300 -0.220 0.000 1.324 599 I CB -1.078 36.906 38.000 -0.026 0.000 1.037 599 I HN 0.006 nan 8.210 nan 0.000 0.401 600 L N 0.087 121.134 121.223 -0.294 0.000 2.079 600 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 600 L C 2.695 179.372 176.870 -0.322 0.000 1.081 600 L CA 1.288 55.937 54.840 -0.318 0.000 0.752 600 L CB -0.658 41.276 42.059 -0.209 0.000 0.896 600 L HN 0.216 nan 8.230 nan 0.000 0.433 601 S N -0.522 115.001 115.700 -0.295 0.000 2.368 601 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 601 S C 2.033 176.438 174.600 -0.325 0.000 1.030 601 S CA 1.289 59.328 58.200 -0.268 0.000 0.999 601 S CB -0.268 62.796 63.200 -0.225 0.000 0.844 601 S HN 0.181 nan 8.310 nan 0.000 0.459 602 V N 1.960 121.590 119.914 -0.473 0.000 2.270 602 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 602 V C 2.420 178.420 176.094 -0.156 0.000 1.043 602 V CA 1.789 63.872 62.300 -0.362 0.000 1.014 602 V CB -0.573 30.971 31.823 -0.464 0.000 0.645 602 V HN 0.421 nan 8.190 nan 0.000 0.447 603 K N 0.655 120.818 120.400 -0.396 0.000 2.020 603 K HA -0.298 4.022 4.320 -0.001 0.000 0.212 603 K C 2.314 178.786 176.600 -0.214 0.000 1.050 603 K CA 2.255 58.204 56.287 -0.563 0.000 0.929 603 K CB -0.290 31.402 32.500 -1.345 0.000 0.714 603 K HN 0.366 nan 8.250 nan 0.000 0.443 604 K N 0.439 120.686 120.400 -0.256 0.000 2.113 604 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 604 K C 1.220 177.763 176.600 -0.096 0.000 1.047 604 K CA 1.672 57.863 56.287 -0.159 0.000 0.928 604 K CB -0.093 32.310 32.500 -0.161 0.000 0.716 604 K HN 0.237 nan 8.250 nan 0.000 0.446 605 N N 0.001 118.626 118.700 -0.125 0.000 2.434 605 N HA -0.052 4.687 4.740 -0.001 0.000 0.196 605 N C -0.819 174.585 175.510 -0.177 0.000 1.183 605 N CA 0.429 53.387 53.050 -0.154 0.000 0.849 605 N CB 0.177 38.535 38.487 -0.214 0.000 0.992 605 N HN 0.186 nan 8.380 nan 0.000 0.460 606 Y N 1.031 121.332 120.300 0.002 0.000 2.331 606 Y HA 0.289 4.839 4.550 -0.001 0.000 0.338 606 Y C 0.474 176.398 175.900 0.040 0.000 0.992 606 Y CA -0.926 57.211 58.100 0.061 0.000 1.121 606 Y CB 1.007 39.565 38.460 0.163 0.000 1.184 606 Y HN -0.288 nan 8.280 nan 0.000 0.469 607 R N 3.136 123.750 120.500 0.190 0.000 2.442 607 R HA 0.111 4.450 4.340 -0.001 0.000 0.291 607 R C 0.681 177.053 176.300 0.120 0.000 1.069 607 R CA -0.228 55.940 56.100 0.114 0.000 1.022 607 R CB 0.781 31.130 30.300 0.083 0.000 0.976 607 R HN 0.718 nan 8.270 nan 0.000 0.443 608 K N 1.888 122.340 120.400 0.086 0.000 2.314 608 K HA -0.060 4.259 4.320 -0.001 0.000 0.198 608 K C 1.141 177.777 176.600 0.060 0.000 1.045 608 K CA 0.454 56.787 56.287 0.077 0.000 0.988 608 K CB 0.172 32.709 32.500 0.063 0.000 0.783 608 K HN 0.618 nan 8.250 nan 0.000 0.484 609 N N 0.950 119.681 118.700 0.052 0.000 2.609 609 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 609 N C 0.057 175.594 175.510 0.046 0.000 1.157 609 N CA 0.409 53.487 53.050 0.046 0.000 0.918 609 N CB -0.102 38.409 38.487 0.040 0.000 0.978 609 N HN -0.156 nan 8.380 nan 0.000 0.448 610 V N 1.351 121.289 119.914 0.040 0.000 2.385 610 V HA 0.324 4.443 4.120 -0.001 0.000 0.269 610 V C 1.582 177.697 176.094 0.035 0.000 1.043 610 V CA -0.415 61.891 62.300 0.010 0.000 0.906 610 V CB 0.689 32.477 31.823 -0.058 0.000 0.995 610 V HN 0.271 nan 8.190 nan 0.000 0.467 611 A N 4.334 127.196 122.820 0.070 0.000 1.865 611 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 611 A C 1.848 179.517 177.584 0.142 0.000 1.191 611 A CA 2.187 54.291 52.037 0.111 0.000 0.623 611 A CB -0.466 18.616 19.000 0.138 0.000 0.826 611 A HN 0.898 nan 8.150 nan 0.000 0.444 612 Y N -0.839 119.444 120.300 -0.029 0.000 2.439 612 Y HA 0.211 4.760 4.550 -0.001 0.000 0.281 612 Y C 0.853 176.617 175.900 -0.227 0.000 1.145 612 Y CA 0.560 58.580 58.100 -0.133 0.000 1.252 612 Y CB -0.257 38.097 38.460 -0.178 0.000 1.271 612 Y HN 0.402 nan 8.280 nan 0.000 0.516 613 H N 2.058 120.968 119.070 -0.266 0.000 3.563 613 H HA 0.161 4.717 4.556 -0.001 0.000 0.219 613 H C -0.632 174.558 175.328 -0.231 0.000 1.771 613 H CA 0.095 55.934 56.048 -0.347 0.000 1.458 613 H CB -1.120 28.430 29.762 -0.352 0.000 1.796 613 H HN 0.405 nan 8.280 nan 0.000 0.652 614 N N -1.351 117.259 118.700 -0.150 0.000 2.906 614 N HA -0.007 4.733 4.740 -0.001 0.000 0.327 614 N C 1.049 176.332 175.510 -0.379 0.000 1.344 614 N CA -1.135 51.868 53.050 -0.078 0.000 0.823 614 N CB 0.186 38.662 38.487 -0.017 0.000 1.351 614 N HN 0.368 nan 8.380 nan 0.000 0.604 615 W N 0.217 121.198 121.300 -0.531 0.000 2.325 615 W HA -0.182 4.478 4.660 -0.001 0.000 0.299 615 W C 0.722 177.004 176.519 -0.396 0.000 1.215 615 W CA 1.249 58.139 57.345 -0.758 0.000 1.244 615 W CB -0.030 29.256 29.460 -0.290 0.000 1.140 615 W HN 0.331 nan 8.180 nan 0.000 0.523 616 R N -0.152 120.046 120.500 -0.502 0.000 2.096 616 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 616 R C 2.008 178.060 176.300 -0.414 0.000 1.127 616 R CA 2.027 57.843 56.100 -0.473 0.000 0.968 616 R CB -1.605 28.568 30.300 -0.212 0.000 0.861 616 R HN 0.433 nan 8.270 nan 0.000 0.440 617 H N 0.792 119.556 119.070 -0.510 0.000 2.357 617 H HA 0.062 4.617 4.556 -0.001 0.000 0.301 617 H C 1.733 176.827 175.328 -0.390 0.000 1.082 617 H CA 1.840 57.584 56.048 -0.505 0.000 1.342 617 H CB -0.083 29.233 29.762 -0.742 0.000 1.389 617 H HN 0.173 nan 8.280 nan 0.000 0.511 618 A N 0.200 122.668 122.820 -0.586 0.000 1.902 618 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 618 A C 2.347 179.643 177.584 -0.480 0.000 1.181 618 A CA 1.479 53.245 52.037 -0.452 0.000 0.623 618 A CB -1.267 17.457 19.000 -0.460 0.000 0.818 618 A HN 0.559 nan 8.150 nan 0.000 0.443 619 F N 1.556 120.930 119.950 -0.959 0.000 2.134 619 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 619 F C 1.999 177.514 175.800 -0.474 0.000 1.097 619 F CA 1.950 59.414 58.000 -0.894 0.000 1.264 619 F CB -0.345 37.895 39.000 -1.266 0.000 1.001 619 F HN 0.212 nan 8.300 nan 0.000 0.479 620 N N -0.261 118.083 118.700 -0.595 0.000 2.244 620 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 620 N C 1.768 177.035 175.510 -0.405 0.000 1.016 620 N CA 1.748 54.503 53.050 -0.493 0.000 0.866 620 N CB -0.497 37.840 38.487 -0.250 0.000 0.980 620 N HN 0.323 nan 8.380 nan 0.000 0.430 621 T N 0.986 115.284 114.554 -0.427 0.000 2.821 621 T HA -0.032 4.318 4.350 -0.001 0.000 0.267 621 T C 1.985 176.532 174.700 -0.254 0.000 1.046 621 T CA 1.207 63.117 62.100 -0.318 0.000 1.139 621 T CB -0.139 68.542 68.868 -0.311 0.000 0.871 621 T HN 0.302 nan 8.240 nan 0.000 0.454 622 A N 1.264 123.914 122.820 -0.283 0.000 1.898 622 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 622 A C 2.332 179.757 177.584 -0.265 0.000 1.181 622 A CA 1.257 53.161 52.037 -0.221 0.000 0.620 622 A CB -0.570 18.334 19.000 -0.159 0.000 0.819 622 A HN 0.353 nan 8.150 nan 0.000 0.442 623 Q N -0.184 119.337 119.800 -0.465 0.000 2.124 623 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 623 Q C 2.191 178.055 176.000 -0.227 0.000 0.977 623 Q CA 1.914 57.420 55.803 -0.495 0.000 0.850 623 Q CB -0.791 27.416 28.738 -0.885 0.000 0.901 623 Q HN 0.642 nan 8.270 nan 0.000 0.429 624 C N 0.264 119.467 119.300 -0.161 0.000 2.440 624 C HA -0.102 4.357 4.460 -0.001 0.000 0.278 624 C C 2.797 177.789 174.990 0.003 0.000 1.295 624 C CA 1.147 60.155 59.018 -0.016 0.000 1.738 624 C CB -0.908 26.841 27.740 0.016 0.000 1.987 624 C HN 0.653 nan 8.230 nan 0.000 0.492 625 M N -0.055 119.514 119.600 -0.052 0.000 2.117 625 M HA -0.038 4.442 4.480 -0.001 0.000 0.262 625 M C 1.740 178.016 176.300 -0.039 0.000 1.065 625 M CA 1.920 57.191 55.300 -0.049 0.000 1.114 625 M CB -1.136 31.413 32.600 -0.085 0.000 1.361 625 M HN 0.478 nan 8.290 nan 0.000 0.408 626 F N 0.428 120.270 119.950 -0.180 0.000 2.134 626 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 626 F C 2.074 177.757 175.800 -0.195 0.000 1.097 626 F CA 1.820 59.709 58.000 -0.186 0.000 1.264 626 F CB -0.739 38.123 39.000 -0.231 0.000 1.001 626 F HN 0.203 nan 8.300 nan 0.000 0.479 627 A N 0.351 123.079 122.820 -0.154 0.000 1.902 627 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 627 A C 2.398 179.722 177.584 -0.433 0.000 1.181 627 A CA 1.716 53.498 52.037 -0.425 0.000 0.623 627 A CB -1.555 17.125 19.000 -0.534 0.000 0.818 627 A HN 0.503 nan 8.150 nan 0.000 0.443 628 A N -0.277 122.501 122.820 -0.070 0.000 1.902 628 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 628 A C 2.171 179.766 177.584 0.018 0.000 1.181 628 A CA 1.498 53.631 52.037 0.160 0.000 0.623 628 A CB -0.576 18.533 19.000 0.182 0.000 0.818 628 A HN 0.470 nan 8.150 nan 0.000 0.443 629 L N -1.051 120.104 121.223 -0.114 0.000 2.056 629 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 629 L C 2.537 179.278 176.870 -0.215 0.000 1.078 629 L CA 1.143 55.898 54.840 -0.142 0.000 0.749 629 L CB -0.379 41.563 42.059 -0.195 0.000 0.901 629 L HN 0.233 nan 8.230 nan 0.000 0.433 630 K N 0.193 120.355 120.400 -0.397 0.000 2.035 630 K HA 0.099 4.418 4.320 -0.001 0.000 0.213 630 K C 2.156 178.619 176.600 -0.229 0.000 1.027 630 K CA 1.214 57.268 56.287 -0.389 0.000 0.950 630 K CB -0.880 31.225 32.500 -0.659 0.000 0.790 630 K HN 0.096 nan 8.250 nan 0.000 0.448 631 A N 1.129 123.775 122.820 -0.290 0.000 1.940 631 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 631 A C 2.266 179.868 177.584 0.030 0.000 1.176 631 A CA 2.233 54.160 52.037 -0.185 0.000 0.631 631 A CB -1.139 17.617 19.000 -0.407 0.000 0.814 631 A HN 0.479 nan 8.150 nan 0.000 0.446 632 G N -1.446 107.415 108.800 0.102 0.000 2.744 632 G HA2 0.108 4.068 3.960 -0.001 0.000 0.211 632 G HA3 0.108 4.068 3.960 -0.001 0.000 0.211 632 G C 0.663 175.663 174.900 0.167 0.000 1.143 632 G CA 0.486 45.786 45.100 0.334 0.000 0.788 632 G HN 0.551 nan 8.290 nan 0.000 0.534 633 K N -0.877 119.562 120.400 0.066 0.000 3.096 633 K HA -0.172 4.148 4.320 -0.001 0.000 0.266 633 K C 0.854 177.497 176.600 0.071 0.000 1.043 633 K CA 0.431 56.744 56.287 0.044 0.000 0.758 633 K CB -1.504 31.027 32.500 0.052 0.000 1.260 633 K HN 0.437 nan 8.250 nan 0.000 0.481 634 I N -0.218 120.401 120.570 0.082 0.000 3.645 634 I HA -0.138 4.031 4.170 -0.001 0.000 0.300 634 I C 2.565 178.738 176.117 0.093 0.000 1.260 634 I CA 0.232 61.614 61.300 0.137 0.000 1.365 634 I CB -0.001 38.122 38.000 0.205 0.000 1.077 634 I HN 0.335 nan 8.210 nan 0.000 0.439 635 Q N 1.877 121.691 119.800 0.023 0.000 2.096 635 Q HA -0.272 4.067 4.340 -0.001 0.000 0.208 635 Q C 1.464 177.478 176.000 0.024 0.000 0.993 635 Q CA 2.214 58.017 55.803 0.001 0.000 0.862 635 Q CB -0.139 28.567 28.738 -0.052 0.000 0.915 635 Q HN 0.560 nan 8.270 nan 0.000 0.416 636 N N -0.625 118.088 118.700 0.021 0.000 2.571 636 N HA -0.065 4.674 4.740 -0.001 0.000 0.189 636 N C 0.763 176.291 175.510 0.031 0.000 1.154 636 N CA 0.345 53.407 53.050 0.020 0.000 0.907 636 N CB 0.181 38.674 38.487 0.010 0.000 0.977 636 N HN 0.201 nan 8.380 nan 0.000 0.449 637 K N 0.168 120.603 120.400 0.059 0.000 2.393 637 K HA 0.183 4.502 4.320 -0.001 0.000 0.193 637 K C 0.047 176.702 176.600 0.092 0.000 1.026 637 K CA 0.359 56.684 56.287 0.063 0.000 1.064 637 K CB 0.595 33.148 32.500 0.089 0.000 0.833 637 K HN 0.113 nan 8.250 nan 0.000 0.521 638 L N 0.051 121.330 121.223 0.093 0.000 2.283 638 L HA 0.346 4.685 4.340 -0.001 0.000 0.259 638 L C 0.437 177.342 176.870 0.059 0.000 1.027 638 L CA -1.136 53.759 54.840 0.091 0.000 0.828 638 L CB 1.795 43.916 42.059 0.102 0.000 1.380 638 L HN -0.048 nan 8.230 nan 0.000 0.425 639 T N -4.650 109.939 114.554 0.058 0.000 2.881 639 T HA 0.186 4.536 4.350 -0.001 0.000 0.278 639 T C 0.486 175.235 174.700 0.081 0.000 0.982 639 T CA -0.680 61.455 62.100 0.059 0.000 0.989 639 T CB 1.288 70.191 68.868 0.059 0.000 1.058 639 T HN 0.499 nan 8.240 nan 0.000 0.529 640 D N 0.120 120.585 120.400 0.108 0.000 2.144 640 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 640 D C 2.117 178.587 176.300 0.283 0.000 0.984 640 D CA 0.920 55.032 54.000 0.188 0.000 0.834 640 D CB -0.096 40.798 40.800 0.155 0.000 0.955 640 D HN 0.455 nan 8.370 nan 0.000 0.465 641 L N 0.878 122.243 121.223 0.237 0.000 2.093 641 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 641 L C 2.339 179.219 176.870 0.016 0.000 1.085 641 L CA 1.106 56.013 54.840 0.112 0.000 0.755 641 L CB -0.342 41.764 42.059 0.078 0.000 0.904 641 L HN -0.009 nan 8.230 nan 0.000 0.435 642 E N 0.332 120.552 120.200 0.033 0.000 2.072 642 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 642 E C 2.285 178.878 176.600 -0.011 0.000 0.985 642 E CA 1.074 57.476 56.400 0.003 0.000 0.801 642 E CB -0.072 29.643 29.700 0.024 0.000 0.750 642 E HN 0.462 nan 8.360 nan 0.000 0.452 643 I N 0.941 121.521 120.570 0.017 0.000 2.226 643 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 643 I C 2.490 178.585 176.117 -0.037 0.000 1.100 643 I CA 0.564 61.862 61.300 -0.003 0.000 1.374 643 I CB -0.168 37.849 38.000 0.029 0.000 1.057 643 I HN 0.139 nan 8.210 nan 0.000 0.413 644 L N 1.263 122.477 121.223 -0.015 0.000 2.012 644 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 644 L C 2.550 179.349 176.870 -0.117 0.000 1.073 644 L CA 2.283 57.070 54.840 -0.088 0.000 0.748 644 L CB -0.795 41.123 42.059 -0.235 0.000 0.891 644 L HN 0.187 nan 8.230 nan 0.000 0.431 645 A N -0.544 122.210 122.820 -0.109 0.000 1.902 645 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 645 A C 2.279 179.825 177.584 -0.063 0.000 1.181 645 A CA 1.933 53.914 52.037 -0.093 0.000 0.623 645 A CB -0.941 18.000 19.000 -0.099 0.000 0.818 645 A HN 0.517 nan 8.150 nan 0.000 0.443 646 L N -1.177 120.002 121.223 -0.073 0.000 2.046 646 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 646 L C 2.558 179.385 176.870 -0.073 0.000 1.077 646 L CA 1.127 55.918 54.840 -0.081 0.000 0.747 646 L CB -0.465 41.536 42.059 -0.096 0.000 0.896 646 L HN 0.441 nan 8.230 nan 0.000 0.432 647 L N -0.101 121.061 121.223 -0.101 0.000 2.056 647 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 647 L C 2.265 179.147 176.870 0.019 0.000 1.078 647 L CA 1.676 56.435 54.840 -0.136 0.000 0.749 647 L CB -0.276 41.556 42.059 -0.378 0.000 0.901 647 L HN 0.089 nan 8.230 nan 0.000 0.433 648 I N -0.760 119.851 120.570 0.068 0.000 2.252 648 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 648 I C 2.509 178.803 176.117 0.295 0.000 1.102 648 I CA 1.052 62.521 61.300 0.282 0.000 1.385 648 I CB -0.570 37.509 38.000 0.131 0.000 1.064 648 I HN 0.320 nan 8.210 nan 0.000 0.414 649 A N 0.787 123.695 122.820 0.147 0.000 1.898 649 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 649 A C 2.556 180.242 177.584 0.170 0.000 1.181 649 A CA 1.648 53.770 52.037 0.142 0.000 0.620 649 A CB -0.736 18.284 19.000 0.034 0.000 0.819 649 A HN 0.411 nan 8.150 nan 0.000 0.442 650 A N -0.173 122.693 122.820 0.077 0.000 1.908 650 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 650 A C 2.128 179.879 177.584 0.279 0.000 1.181 650 A CA 1.594 53.650 52.037 0.033 0.000 0.627 650 A CB -0.606 18.354 19.000 -0.067 0.000 0.818 650 A HN 0.472 nan 8.150 nan 0.000 0.445 651 L N -0.535 120.865 121.223 0.295 0.000 2.217 651 L HA -0.057 4.282 4.340 -0.001 0.000 0.211 651 L C 2.014 179.163 176.870 0.466 0.000 1.107 651 L CA 1.250 56.308 54.840 0.364 0.000 0.783 651 L CB -0.029 42.321 42.059 0.484 0.000 0.919 651 L HN 0.317 nan 8.230 nan 0.000 0.442 652 S N -2.044 113.923 115.700 0.445 0.000 2.523 652 S HA 0.003 4.472 4.470 -0.001 0.000 0.217 652 S C 1.685 176.484 174.600 0.332 0.000 0.996 652 S CA -0.328 58.092 58.200 0.366 0.000 0.921 652 S CB -0.130 63.271 63.200 0.336 0.000 0.829 652 S HN 0.519 nan 8.310 nan 0.000 0.495 653 H N 1.462 120.687 119.070 0.259 0.000 2.518 653 H HA 0.044 4.600 4.556 -0.001 0.000 0.289 653 H C -0.010 175.540 175.328 0.368 0.000 1.051 653 H CA 1.158 57.348 56.048 0.238 0.000 1.280 653 H CB -0.227 29.601 29.762 0.110 0.000 1.380 653 H HN 0.230 nan 8.280 nan 0.000 0.566 654 D N 0.836 121.218 120.400 -0.031 0.000 2.402 654 D HA 0.193 4.832 4.640 -0.001 0.000 0.216 654 D C 0.385 176.809 176.300 0.206 0.000 1.128 654 D CA -0.238 53.884 54.000 0.203 0.000 0.833 654 D CB 0.599 41.568 40.800 0.281 0.000 0.971 654 D HN 0.290 nan 8.370 nan 0.000 0.503 655 L N 0.988 122.192 121.223 -0.030 0.000 2.456 655 L HA 0.020 4.359 4.340 -0.001 0.000 0.272 655 L C 0.587 177.404 176.870 -0.089 0.000 1.189 655 L CA 0.226 54.896 54.840 -0.284 0.000 0.846 655 L CB 0.210 42.119 42.059 -0.250 0.000 1.111 655 L HN -0.012 nan 8.230 nan 0.000 0.475 656 D N 1.026 121.364 120.400 -0.102 0.000 2.778 656 D HA -0.240 4.399 4.640 -0.001 0.000 0.246 656 D C 0.034 176.342 176.300 0.012 0.000 1.107 656 D CA 0.452 54.431 54.000 -0.035 0.000 0.732 656 D CB -0.816 39.958 40.800 -0.042 0.000 1.055 656 D HN 0.490 nan 8.370 nan 0.000 0.429 657 H N 1.750 120.799 119.070 -0.036 0.000 2.848 657 H HA 0.286 4.842 4.556 -0.001 0.000 0.317 657 H C 0.714 176.011 175.328 -0.052 0.000 1.046 657 H CA 0.359 56.380 56.048 -0.045 0.000 1.470 657 H CB 0.493 30.261 29.762 0.008 0.000 1.483 657 H HN 0.278 nan 8.280 nan 0.000 0.548 658 R N 2.365 122.713 120.500 -0.253 0.000 2.596 658 R HA 0.322 4.662 4.340 -0.001 0.000 0.267 658 R C 0.747 176.975 176.300 -0.120 0.000 1.026 658 R CA -0.545 55.473 56.100 -0.138 0.000 1.087 658 R CB 0.897 31.114 30.300 -0.138 0.000 1.132 658 R HN 0.664 nan 8.270 nan 0.000 0.531 678 H N 1.034 120.148 119.070 0.075 0.000 2.497 678 H HA 0.262 4.817 4.556 -0.001 0.000 0.282 678 H C 1.945 177.325 175.328 0.087 0.000 1.003 678 H CA 2.120 58.209 56.048 0.068 0.000 1.307 678 H CB 0.263 30.051 29.762 0.043 0.000 1.437 678 H HN 0.444 nan 8.280 nan 0.000 0.544 679 S N 0.316 116.127 115.700 0.184 0.000 2.440 679 S HA -0.117 4.353 4.470 -0.001 0.000 0.238 679 S C 1.991 176.751 174.600 0.266 0.000 1.010 679 S CA 1.293 59.591 58.200 0.163 0.000 0.972 679 S CB -0.318 63.059 63.200 0.294 0.000 0.774 679 S HN 0.688 nan 8.310 nan 0.000 0.501 680 I N -2.860 117.880 120.570 0.283 0.000 3.603 680 I HA 0.203 4.372 4.170 -0.001 0.000 0.297 680 I C 0.663 176.852 176.117 0.120 0.000 1.269 680 I CA 0.303 61.766 61.300 0.270 0.000 1.361 680 I CB -0.152 37.923 38.000 0.125 0.000 1.063 680 I HN 0.094 nan 8.210 nan 0.000 0.448 681 M N 2.838 122.421 119.600 -0.029 0.000 3.435 681 M HA 0.281 4.760 4.480 -0.001 0.000 0.205 681 M C 0.046 176.245 176.300 -0.168 0.000 1.324 681 M CA 0.289 55.515 55.300 -0.123 0.000 1.455 681 M CB -1.615 30.790 32.600 -0.325 0.000 1.240 681 M HN 0.319 nan 8.290 nan 0.000 0.477 682 E N 0.188 120.328 120.200 -0.101 0.000 2.422 682 E HA 0.017 4.367 4.350 -0.001 0.000 0.260 682 E C -0.250 176.264 176.600 -0.144 0.000 1.108 682 E CA 0.245 56.521 56.400 -0.208 0.000 0.943 682 E CB 0.700 30.178 29.700 -0.370 0.000 0.961 682 E HN 0.386 nan 8.360 nan 0.000 0.443 683 H N 1.244 120.109 119.070 -0.342 0.000 2.587 683 H HA 0.193 4.748 4.556 -0.001 0.000 0.325 683 H C -0.827 174.152 175.328 -0.583 0.000 1.012 683 H CA -1.034 54.842 56.048 -0.287 0.000 1.213 683 H CB 0.442 30.088 29.762 -0.193 0.000 1.431 683 H HN 0.474 nan 8.280 nan 0.000 0.492 684 H N 2.846 121.825 119.070 -0.152 0.000 2.505 684 H HA 0.281 4.837 4.556 -0.001 0.000 0.355 684 H C -0.087 174.856 175.328 -0.642 0.000 1.179 684 H CA -0.225 55.629 56.048 -0.324 0.000 1.343 684 H CB 0.669 30.434 29.762 0.006 0.000 1.501 684 H HN 0.581 nan 8.280 nan 0.000 0.569 685 H N 1.285 120.366 119.070 0.018 0.000 2.768 685 H HA 0.091 4.646 4.556 -0.001 0.000 0.371 685 H C -0.190 175.114 175.328 -0.039 0.000 1.151 685 H CA -0.717 55.228 56.048 -0.172 0.000 1.165 685 H CB 1.444 31.034 29.762 -0.288 0.000 1.722 685 H HN 0.720 nan 8.280 nan 0.000 0.543 686 F N -0.890 119.157 119.950 0.162 0.000 2.695 686 F HA 0.261 4.787 4.527 -0.001 0.000 0.303 686 F C 0.856 176.712 175.800 0.094 0.000 1.091 686 F CA -0.574 57.499 58.000 0.121 0.000 1.300 686 F CB -0.243 38.816 39.000 0.097 0.000 1.071 686 F HN 0.262 nan 8.300 nan 0.000 0.578 687 D N 1.277 121.667 120.400 -0.017 0.000 2.103 687 D HA -0.261 4.378 4.640 -0.001 0.000 0.190 687 D C 2.121 178.481 176.300 0.100 0.000 0.997 687 D CA 2.206 56.233 54.000 0.044 0.000 0.833 687 D CB -0.298 40.434 40.800 -0.114 0.000 0.961 687 D HN 0.483 nan 8.370 nan 0.000 0.447 688 Q N -0.322 119.511 119.800 0.055 0.000 2.170 688 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 688 Q C 2.140 178.195 176.000 0.091 0.000 0.976 688 Q CA 1.181 57.009 55.803 0.040 0.000 0.858 688 Q CB -0.220 28.508 28.738 -0.017 0.000 0.907 688 Q HN 0.442 nan 8.270 nan 0.000 0.433 689 C N 0.031 119.423 119.300 0.154 0.000 2.413 689 C HA -0.151 4.308 4.460 -0.001 0.000 0.276 689 C C 2.397 177.529 174.990 0.237 0.000 1.236 689 C CA 0.933 60.080 59.018 0.215 0.000 1.735 689 C CB -1.110 26.791 27.740 0.269 0.000 2.031 689 C HN 0.614 nan 8.230 nan 0.000 0.474 690 L N 0.313 121.671 121.223 0.225 0.000 2.056 690 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 690 L C 2.879 179.851 176.870 0.170 0.000 1.078 690 L CA 1.293 56.250 54.840 0.195 0.000 0.749 690 L CB -0.808 41.369 42.059 0.196 0.000 0.901 690 L HN 0.318 nan 8.230 nan 0.000 0.433 691 M N -0.061 119.622 119.600 0.139 0.000 2.108 691 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 691 M C 2.359 178.725 176.300 0.110 0.000 1.066 691 M CA 1.846 57.207 55.300 0.101 0.000 1.107 691 M CB -0.973 31.663 32.600 0.062 0.000 1.356 691 M HN 0.218 nan 8.290 nan 0.000 0.406 692 I N -0.181 120.465 120.570 0.127 0.000 2.252 692 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 692 I C 2.308 178.593 176.117 0.279 0.000 1.102 692 I CA 0.987 62.373 61.300 0.143 0.000 1.385 692 I CB -0.477 37.569 38.000 0.078 0.000 1.064 692 I HN 0.200 nan 8.210 nan 0.000 0.414 693 L N 0.693 122.123 121.223 0.344 0.000 2.265 693 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 693 L C 1.997 178.976 176.870 0.181 0.000 1.117 693 L CA 1.022 56.045 54.840 0.305 0.000 0.782 693 L CB -0.499 41.698 42.059 0.230 0.000 0.914 693 L HN 0.387 nan 8.230 nan 0.000 0.441 694 N N -1.172 117.621 118.700 0.155 0.000 2.432 694 N HA 0.013 4.752 4.740 -0.001 0.000 0.174 694 N C 0.542 176.099 175.510 0.078 0.000 1.037 694 N CA 0.140 53.251 53.050 0.102 0.000 0.892 694 N CB 0.231 38.775 38.487 0.095 0.000 1.049 694 N HN 0.052 nan 8.380 nan 0.000 0.442 695 S N 3.919 119.672 115.700 0.089 0.000 2.784 695 S HA -0.004 4.465 4.470 -0.001 0.000 0.322 695 S C -2.314 172.319 174.600 0.055 0.000 1.234 695 S CA -0.540 57.698 58.200 0.062 0.000 1.064 695 S CB 0.210 63.446 63.200 0.060 0.000 0.787 695 S HN 0.238 nan 8.310 nan 0.000 0.506 696 P HA 0.033 nan 4.420 nan 0.000 0.261 696 P C 1.034 178.350 177.300 0.026 0.000 1.173 696 P CA 1.003 64.116 63.100 0.023 0.000 0.760 696 P CB 0.167 31.874 31.700 0.012 0.000 0.783 697 G N 3.763 112.578 108.800 0.026 0.000 2.258 697 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.233 697 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.233 697 G C 0.714 175.645 174.900 0.051 0.000 1.006 697 G CA -0.222 44.894 45.100 0.027 0.000 0.620 697 G HN 0.573 nan 8.290 nan 0.000 0.511 698 N N 0.881 119.632 118.700 0.085 0.000 2.273 698 N HA 0.135 4.874 4.740 -0.001 0.000 0.231 698 N C 0.249 175.846 175.510 0.146 0.000 1.134 698 N CA 0.070 53.227 53.050 0.179 0.000 0.856 698 N CB 0.561 39.197 38.487 0.249 0.000 1.068 698 N HN 0.583 nan 8.380 nan 0.000 0.510 699 Q N 1.258 121.087 119.800 0.047 0.000 2.844 699 Q HA 0.215 4.555 4.340 -0.001 0.000 0.235 699 Q C 1.568 177.525 176.000 -0.073 0.000 1.336 699 Q CA -0.168 55.631 55.803 -0.007 0.000 1.026 699 Q CB 0.002 28.733 28.738 -0.010 0.000 1.513 699 Q HN 0.475 nan 8.270 nan 0.000 0.577 700 I N -2.403 118.057 120.570 -0.183 0.000 3.291 700 I HA -0.107 4.063 4.170 -0.001 0.000 0.279 700 I C 0.895 176.906 176.117 -0.176 0.000 1.294 700 I CA 0.871 62.024 61.300 -0.245 0.000 1.428 700 I CB 0.013 37.704 38.000 -0.516 0.000 1.070 700 I HN 0.405 nan 8.210 nan 0.000 0.478 701 L N 1.014 122.164 121.223 -0.122 0.000 2.590 701 L HA 0.093 4.432 4.340 -0.001 0.000 0.227 701 L C 2.622 179.483 176.870 -0.016 0.000 1.099 701 L CA 0.597 55.409 54.840 -0.047 0.000 0.872 701 L CB -0.118 41.987 42.059 0.078 0.000 1.088 701 L HN 0.350 nan 8.230 nan 0.000 0.479 702 S N 0.364 116.032 115.700 -0.053 0.000 2.441 702 S HA -0.194 4.275 4.470 -0.001 0.000 0.242 702 S C 1.867 176.444 174.600 -0.040 0.000 1.018 702 S CA 1.402 59.555 58.200 -0.078 0.000 0.988 702 S CB -0.827 62.336 63.200 -0.061 0.000 0.778 702 S HN 0.466 nan 8.310 nan 0.000 0.498 703 G N 0.354 109.159 108.800 0.008 0.000 2.848 703 G HA2 0.333 4.292 3.960 -0.001 0.000 0.208 703 G HA3 0.333 4.292 3.960 -0.001 0.000 0.208 703 G C 0.198 175.155 174.900 0.094 0.000 1.152 703 G CA -0.198 44.934 45.100 0.053 0.000 0.789 703 G HN 0.419 nan 8.290 nan 0.000 0.531 704 L N 1.776 123.048 121.223 0.083 0.000 2.350 704 L HA 0.355 4.695 4.340 -0.001 0.000 0.275 704 L C 1.165 178.087 176.870 0.087 0.000 1.099 704 L CA -0.301 54.614 54.840 0.125 0.000 0.808 704 L CB 1.591 43.723 42.059 0.121 0.000 1.149 704 L HN 0.142 nan 8.230 nan 0.000 0.442 705 S N 2.019 117.780 115.700 0.102 0.000 2.596 705 S HA 0.068 4.538 4.470 -0.001 0.000 0.260 705 S C 1.276 175.928 174.600 0.086 0.000 1.336 705 S CA -0.294 57.948 58.200 0.070 0.000 0.993 705 S CB 0.314 63.556 63.200 0.070 0.000 0.923 705 S HN 0.553 nan 8.310 nan 0.000 0.567 706 I N 0.979 121.586 120.570 0.062 0.000 2.127 706 I HA -0.142 4.027 4.170 -0.001 0.000 0.241 706 I C 2.337 178.525 176.117 0.118 0.000 1.075 706 I CA 1.812 63.162 61.300 0.083 0.000 1.334 706 I CB -0.891 37.138 38.000 0.048 0.000 1.040 706 I HN 0.735 nan 8.210 nan 0.000 0.405 707 E N 0.608 120.857 120.200 0.081 0.000 2.077 707 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 707 E C 2.198 178.838 176.600 0.066 0.000 0.989 707 E CA 1.455 57.894 56.400 0.065 0.000 0.800 707 E CB -0.298 29.431 29.700 0.048 0.000 0.746 707 E HN 0.653 nan 8.360 nan 0.000 0.452 708 E N -0.315 119.936 120.200 0.085 0.000 2.077 708 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 708 E C 2.003 178.635 176.600 0.054 0.000 0.989 708 E CA 0.853 57.300 56.400 0.078 0.000 0.800 708 E CB -0.252 29.523 29.700 0.125 0.000 0.746 708 E HN 0.250 nan 8.360 nan 0.000 0.452 709 Y N 2.041 122.324 120.300 -0.029 0.000 2.145 709 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 709 Y C 1.909 177.779 175.900 -0.050 0.000 1.145 709 Y CA 1.652 59.720 58.100 -0.053 0.000 1.148 709 Y CB 0.060 38.497 38.460 -0.039 0.000 0.981 709 Y HN -0.174 nan 8.280 nan 0.000 0.507 710 K N -0.863 119.526 120.400 -0.019 0.000 2.057 710 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 710 K C 2.020 178.532 176.600 -0.146 0.000 1.049 710 K CA 1.926 58.154 56.287 -0.098 0.000 0.931 710 K CB -0.386 32.123 32.500 0.014 0.000 0.714 710 K HN 0.274 nan 8.250 nan 0.000 0.440 711 T N 0.647 115.146 114.554 -0.092 0.000 2.701 711 T HA -0.120 4.230 4.350 -0.001 0.000 0.263 711 T C 1.957 176.575 174.700 -0.136 0.000 1.040 711 T CA 1.793 63.842 62.100 -0.085 0.000 1.147 711 T CB -0.381 68.465 68.868 -0.037 0.000 0.865 711 T HN 0.262 nan 8.240 nan 0.000 0.426 712 T N 2.512 116.961 114.554 -0.175 0.000 2.720 712 T HA 0.006 4.356 4.350 -0.001 0.000 0.268 712 T C 1.982 176.524 174.700 -0.264 0.000 1.037 712 T CA 0.859 62.830 62.100 -0.214 0.000 1.144 712 T CB -0.501 68.216 68.868 -0.252 0.000 0.864 712 T HN 0.202 nan 8.240 nan 0.000 0.444 713 L N 0.664 121.657 121.223 -0.385 0.000 2.042 713 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 713 L C 2.748 179.443 176.870 -0.293 0.000 1.076 713 L CA 1.552 56.160 54.840 -0.387 0.000 0.749 713 L CB -0.425 41.331 42.059 -0.506 0.000 0.893 713 L HN 0.270 nan 8.230 nan 0.000 0.432 714 K N 0.727 120.985 120.400 -0.238 0.000 2.032 714 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 714 K C 2.046 178.548 176.600 -0.164 0.000 1.048 714 K CA 1.576 57.750 56.287 -0.188 0.000 0.927 714 K CB -0.131 32.294 32.500 -0.125 0.000 0.712 714 K HN 0.242 nan 8.250 nan 0.000 0.441 715 I N 1.039 121.526 120.570 -0.138 0.000 2.226 715 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 715 I C 2.319 178.368 176.117 -0.113 0.000 1.100 715 I CA 1.144 62.380 61.300 -0.107 0.000 1.374 715 I CB -0.273 37.674 38.000 -0.090 0.000 1.057 715 I HN 0.210 nan 8.210 nan 0.000 0.413 716 I N 0.877 121.365 120.570 -0.136 0.000 2.163 716 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 716 I C 2.541 178.594 176.117 -0.107 0.000 1.085 716 I CA 1.633 62.871 61.300 -0.103 0.000 1.347 716 I CB -0.373 37.565 38.000 -0.104 0.000 1.044 716 I HN 0.188 nan 8.210 nan 0.000 0.408 717 K N 0.398 120.654 120.400 -0.241 0.000 2.026 717 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 717 K C 2.155 178.709 176.600 -0.076 0.000 1.048 717 K CA 1.401 57.481 56.287 -0.346 0.000 0.929 717 K CB -0.215 31.820 32.500 -0.774 0.000 0.713 717 K HN 0.412 nan 8.250 nan 0.000 0.439 718 Q N 0.202 119.952 119.800 -0.082 0.000 2.124 718 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 718 Q C 2.221 178.208 176.000 -0.022 0.000 0.977 718 Q CA 1.394 57.181 55.803 -0.027 0.000 0.850 718 Q CB -0.192 28.520 28.738 -0.044 0.000 0.901 718 Q HN 0.347 nan 8.270 nan 0.000 0.429 719 A N 1.015 123.809 122.820 -0.044 0.000 1.902 719 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 719 A C 2.045 179.605 177.584 -0.040 0.000 1.181 719 A CA 1.072 53.071 52.037 -0.064 0.000 0.623 719 A CB -0.561 18.395 19.000 -0.073 0.000 0.818 719 A HN 0.285 nan 8.150 nan 0.000 0.443 720 I N -0.420 120.175 120.570 0.043 0.000 2.252 720 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 720 I C 2.314 178.488 176.117 0.095 0.000 1.102 720 I CA 1.071 62.441 61.300 0.117 0.000 1.385 720 I CB -0.330 37.825 38.000 0.258 0.000 1.064 720 I HN 0.279 nan 8.210 nan 0.000 0.414 721 L N 0.569 121.878 121.223 0.143 0.000 2.141 721 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 721 L C 2.805 179.706 176.870 0.052 0.000 1.094 721 L CA 1.025 55.956 54.840 0.151 0.000 0.763 721 L CB -0.658 41.517 42.059 0.194 0.000 0.908 721 L HN 0.227 nan 8.230 nan 0.000 0.437 722 A N 0.167 122.984 122.820 -0.005 0.000 2.076 722 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 722 A C 2.301 179.840 177.584 -0.075 0.000 1.160 722 A CA 2.008 54.019 52.037 -0.043 0.000 0.653 722 A CB -0.909 18.040 19.000 -0.085 0.000 0.801 722 A HN 0.538 nan 8.150 nan 0.000 0.455 723 T N -2.217 112.240 114.554 -0.162 0.000 3.155 723 T HA -0.008 4.341 4.350 -0.001 0.000 0.264 723 T C -0.095 174.523 174.700 -0.135 0.000 1.160 723 T CA 0.501 62.443 62.100 -0.263 0.000 1.075 723 T CB -0.511 68.051 68.868 -0.510 0.000 0.921 723 T HN 0.270 nan 8.240 nan 0.000 0.533 724 D N 1.246 121.659 120.400 0.022 0.000 2.346 724 D HA 0.250 4.890 4.640 -0.001 0.000 0.260 724 D C 1.285 177.661 176.300 0.127 0.000 1.252 724 D CA -0.264 53.836 54.000 0.168 0.000 0.895 724 D CB 0.919 41.769 40.800 0.082 0.000 1.097 724 D HN 0.169 nan 8.370 nan 0.000 0.489 725 L N 2.136 123.461 121.223 0.170 0.000 2.129 725 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 725 L C 2.260 179.231 176.870 0.168 0.000 1.087 725 L CA 1.229 56.189 54.840 0.201 0.000 0.757 725 L CB -0.191 41.997 42.059 0.215 0.000 0.896 725 L HN 0.447 nan 8.230 nan 0.000 0.434 726 A N -0.196 122.671 122.820 0.078 0.000 1.908 726 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 726 A C 2.266 179.860 177.584 0.016 0.000 1.181 726 A CA 1.544 53.599 52.037 0.030 0.000 0.627 726 A CB -0.644 18.342 19.000 -0.023 0.000 0.818 726 A HN 0.394 nan 8.150 nan 0.000 0.445 727 L N -1.945 119.290 121.223 0.021 0.000 2.056 727 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 727 L C 2.597 179.471 176.870 0.007 0.000 1.078 727 L CA 1.931 56.775 54.840 0.006 0.000 0.749 727 L CB -0.478 41.589 42.059 0.013 0.000 0.901 727 L HN 0.658 nan 8.230 nan 0.000 0.433 728 Y N 0.718 120.982 120.300 -0.060 0.000 2.128 728 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 728 Y C 2.310 178.159 175.900 -0.085 0.000 1.154 728 Y CA 1.679 59.726 58.100 -0.089 0.000 1.149 728 Y CB -0.395 38.025 38.460 -0.067 0.000 0.976 728 Y HN 0.063 nan 8.280 nan 0.000 0.505 729 I N 0.561 120.983 120.570 -0.247 0.000 2.208 729 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 729 I C 2.622 178.590 176.117 -0.249 0.000 1.097 729 I CA 1.929 63.048 61.300 -0.302 0.000 1.363 729 I CB -0.448 37.515 38.000 -0.063 0.000 1.051 729 I HN 0.228 nan 8.210 nan 0.000 0.413 730 K N 1.142 121.450 120.400 -0.154 0.000 2.155 730 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 730 K C 2.036 178.552 176.600 -0.139 0.000 1.052 730 K CA 1.158 57.377 56.287 -0.112 0.000 0.948 730 K CB 0.128 32.592 32.500 -0.060 0.000 0.728 730 K HN 0.277 nan 8.250 nan 0.000 0.448 731 R N -0.512 119.876 120.500 -0.187 0.000 2.308 731 R HA 0.158 4.497 4.340 -0.001 0.000 0.202 731 R C 2.084 178.204 176.300 -0.301 0.000 0.898 731 R CA -0.234 55.760 56.100 -0.177 0.000 1.046 731 R CB 0.130 30.356 30.300 -0.123 0.000 1.026 731 R HN 0.089 nan 8.270 nan 0.000 0.512 732 R N 0.759 120.947 120.500 -0.520 0.000 2.143 732 R HA -0.192 4.148 4.340 -0.001 0.000 0.239 732 R C 2.301 178.091 176.300 -0.851 0.000 1.126 732 R CA 2.034 57.602 56.100 -0.887 0.000 0.927 732 R CB -0.943 28.761 30.300 -0.993 0.000 0.860 732 R HN 0.333 nan 8.270 nan 0.000 0.433 733 G N 0.927 109.449 108.800 -0.463 0.000 2.624 733 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.221 733 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.221 733 G C 1.249 176.069 174.900 -0.133 0.000 1.169 733 G CA 1.400 46.378 45.100 -0.203 0.000 0.771 733 G HN 0.558 nan 8.290 nan 0.000 0.598 734 E N -0.669 119.473 120.200 -0.097 0.000 2.058 734 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 734 E C 2.167 178.779 176.600 0.021 0.000 0.997 734 E CA 1.187 57.586 56.400 -0.002 0.000 0.801 734 E CB -0.320 29.415 29.700 0.058 0.000 0.746 734 E HN 0.391 nan 8.360 nan 0.000 0.450 735 F N 0.610 120.431 119.950 -0.215 0.000 2.095 735 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 735 F C 1.805 177.559 175.800 -0.076 0.000 1.104 735 F CA 1.669 59.552 58.000 -0.194 0.000 1.232 735 F CB -0.641 38.176 39.000 -0.304 0.000 0.987 735 F HN 0.057 nan 8.300 nan 0.000 0.475 736 F N 0.197 120.037 119.950 -0.183 0.000 2.171 736 F HA -0.192 4.334 4.527 -0.001 0.000 0.300 736 F C 2.471 178.115 175.800 -0.261 0.000 1.090 736 F CA 0.697 58.522 58.000 -0.291 0.000 1.293 736 F CB -0.399 38.522 39.000 -0.131 0.000 1.013 736 F HN -0.022 nan 8.300 nan 0.000 0.486 737 E N 0.685 120.898 120.200 0.022 0.000 2.072 737 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 737 E C 2.392 178.963 176.600 -0.048 0.000 0.982 737 E CA 0.729 57.122 56.400 -0.012 0.000 0.803 737 E CB -0.497 29.209 29.700 0.010 0.000 0.755 737 E HN 0.450 nan 8.360 nan 0.000 0.453 738 L N 0.667 121.861 121.223 -0.048 0.000 2.079 738 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 738 L C 2.378 179.204 176.870 -0.074 0.000 1.081 738 L CA 0.650 55.487 54.840 -0.005 0.000 0.752 738 L CB -0.325 41.794 42.059 0.100 0.000 0.896 738 L HN 0.144 nan 8.230 nan 0.000 0.433 739 I N -0.297 120.115 120.570 -0.264 0.000 2.202 739 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 739 I C 2.672 178.590 176.117 -0.332 0.000 1.091 739 I CA 1.357 62.432 61.300 -0.374 0.000 1.368 739 I CB -1.044 36.580 38.000 -0.628 0.000 1.058 739 I HN 0.319 nan 8.210 nan 0.000 0.410 740 R N 1.511 121.857 120.500 -0.255 0.000 2.096 740 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 740 R C 1.556 177.797 176.300 -0.099 0.000 1.127 740 R CA 1.392 57.380 56.100 -0.186 0.000 0.968 740 R CB 0.067 30.295 30.300 -0.120 0.000 0.861 740 R HN 0.287 nan 8.270 nan 0.000 0.440 741 K N 0.177 120.539 120.400 -0.063 0.000 2.410 741 K HA 0.118 4.437 4.320 -0.001 0.000 0.200 741 K C -0.381 176.219 176.600 0.001 0.000 1.023 741 K CA 0.119 56.394 56.287 -0.021 0.000 1.149 741 K CB 0.203 32.698 32.500 -0.008 0.000 0.859 741 K HN 0.254 nan 8.250 nan 0.000 0.514 742 N N 1.757 120.459 118.700 0.003 0.000 2.725 742 N HA -0.225 4.514 4.740 -0.001 0.000 0.251 742 N C -0.096 175.449 175.510 0.058 0.000 1.031 742 N CA 0.542 53.623 53.050 0.052 0.000 0.720 742 N CB -0.770 37.753 38.487 0.060 0.000 0.930 742 N HN 0.385 nan 8.380 nan 0.000 0.543 743 Q N -0.980 118.860 119.800 0.067 0.000 2.217 743 Q HA 0.166 4.506 4.340 -0.001 0.000 0.217 743 Q C -0.107 175.963 176.000 0.117 0.000 0.844 743 Q CA -0.454 55.391 55.803 0.070 0.000 0.957 743 Q CB 0.503 29.275 28.738 0.056 0.000 1.127 743 Q HN 0.466 nan 8.270 nan 0.000 0.503 744 F N 2.869 122.804 119.950 -0.024 0.000 2.590 744 F HA 0.001 4.528 4.527 -0.001 0.000 0.389 744 F C -0.029 175.765 175.800 -0.009 0.000 1.049 744 F CA 0.217 58.208 58.000 -0.016 0.000 1.199 744 F CB 0.125 39.097 39.000 -0.047 0.000 1.058 744 F HN -0.062 nan 8.300 nan 0.000 0.556 745 N N 6.726 125.121 118.700 -0.509 0.000 2.576 745 N HA 0.211 4.951 4.740 -0.001 0.000 0.269 745 N C 0.494 175.642 175.510 -0.604 0.000 1.058 745 N CA -0.603 52.166 53.050 -0.468 0.000 0.860 745 N CB 0.726 39.104 38.487 -0.182 0.000 1.249 745 N HN 0.767 nan 8.380 nan 0.000 0.525 746 L N 1.882 122.663 121.223 -0.736 0.000 2.353 746 L HA -0.101 4.238 4.340 -0.001 0.000 0.220 746 L C 2.032 178.770 176.870 -0.220 0.000 1.133 746 L CA 0.925 55.468 54.840 -0.495 0.000 0.798 746 L CB -0.089 41.734 42.059 -0.394 0.000 0.922 746 L HN 0.621 nan 8.230 nan 0.000 0.445 747 E N 0.363 120.453 120.200 -0.185 0.000 2.358 747 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 747 E C 0.432 176.995 176.600 -0.061 0.000 1.010 747 E CA 0.166 56.508 56.400 -0.096 0.000 0.856 747 E CB 0.027 29.678 29.700 -0.082 0.000 0.795 747 E HN 0.380 nan 8.360 nan 0.000 0.504 748 D N -0.546 119.811 120.400 -0.071 0.000 2.317 748 D HA 0.068 4.707 4.640 -0.001 0.000 0.252 748 D C -1.770 174.541 176.300 0.018 0.000 1.174 748 D CA -1.889 52.105 54.000 -0.011 0.000 0.866 748 D CB 1.425 42.231 40.800 0.010 0.000 1.127 748 D HN -0.134 nan 8.370 nan 0.000 0.467 749 P HA -0.220 nan 4.420 nan 0.000 0.216 749 P C 0.811 178.163 177.300 0.086 0.000 1.157 749 P CA 1.262 64.395 63.100 0.054 0.000 0.880 749 P CB 0.040 31.772 31.700 0.054 0.000 0.791 750 H N -0.142 118.948 119.070 0.034 0.000 2.321 750 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 750 H C 1.945 177.326 175.328 0.088 0.000 1.087 750 H CA 1.882 57.960 56.048 0.049 0.000 1.319 750 H CB -0.640 29.148 29.762 0.043 0.000 1.379 750 H HN 0.131 nan 8.280 nan 0.000 0.501 751 Q N -0.452 119.337 119.800 -0.019 0.000 2.167 751 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 751 Q C 2.187 178.273 176.000 0.143 0.000 0.970 751 Q CA 1.353 57.182 55.803 0.043 0.000 0.855 751 Q CB 0.027 28.842 28.738 0.129 0.000 0.911 751 Q HN 0.252 nan 8.270 nan 0.000 0.438 752 K N 1.807 122.253 120.400 0.077 0.000 2.026 752 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 752 K C 1.750 178.428 176.600 0.130 0.000 1.048 752 K CA 1.794 58.163 56.287 0.137 0.000 0.929 752 K CB -0.213 32.328 32.500 0.069 0.000 0.713 752 K HN 0.203 nan 8.250 nan 0.000 0.439 753 E N -0.213 120.005 120.200 0.030 0.000 2.118 753 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 753 E C 1.918 178.481 176.600 -0.062 0.000 0.992 753 E CA 1.272 57.661 56.400 -0.019 0.000 0.804 753 E CB -0.196 29.488 29.700 -0.025 0.000 0.741 753 E HN 0.283 nan 8.360 nan 0.000 0.458 754 L N 0.386 121.549 121.223 -0.100 0.000 2.046 754 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 754 L C 2.133 178.917 176.870 -0.143 0.000 1.077 754 L CA 1.718 56.476 54.840 -0.136 0.000 0.747 754 L CB -0.832 41.141 42.059 -0.143 0.000 0.896 754 L HN 0.255 nan 8.230 nan 0.000 0.432 755 F N -0.301 119.576 119.950 -0.121 0.000 2.134 755 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 755 F C 2.052 177.746 175.800 -0.177 0.000 1.097 755 F CA 1.604 59.496 58.000 -0.180 0.000 1.264 755 F CB -0.413 38.737 39.000 0.251 0.000 1.001 755 F HN 0.062 nan 8.300 nan 0.000 0.479 756 L N -0.186 120.911 121.223 -0.210 0.000 2.083 756 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 756 L C 2.761 179.441 176.870 -0.316 0.000 1.083 756 L CA 1.155 55.819 54.840 -0.294 0.000 0.752 756 L CB -1.248 40.741 42.059 -0.117 0.000 0.899 756 L HN 0.249 nan 8.230 nan 0.000 0.433 757 A N -0.334 122.332 122.820 -0.258 0.000 1.873 757 A HA -0.176 4.143 4.320 -0.001 0.000 0.215 757 A C 2.314 179.729 177.584 -0.282 0.000 1.186 757 A CA 1.297 53.201 52.037 -0.221 0.000 0.616 757 A CB -0.328 18.578 19.000 -0.156 0.000 0.823 757 A HN 0.238 nan 8.150 nan 0.000 0.442 758 M N -0.992 118.362 119.600 -0.408 0.000 2.159 758 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 758 M C 2.132 178.176 176.300 -0.426 0.000 1.063 758 M CA 1.175 56.210 55.300 -0.442 0.000 1.110 758 M CB -1.326 30.765 32.600 -0.847 0.000 1.374 758 M HN 0.436 nan 8.290 nan 0.000 0.411 759 L N 0.369 121.262 121.223 -0.550 0.000 2.056 759 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 759 L C 2.293 178.977 176.870 -0.310 0.000 1.078 759 L CA 1.622 56.181 54.840 -0.469 0.000 0.749 759 L CB -0.576 41.098 42.059 -0.643 0.000 0.901 759 L HN 0.167 nan 8.230 nan 0.000 0.433 760 M N -1.136 118.283 119.600 -0.302 0.000 2.080 760 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 760 M C 2.207 178.353 176.300 -0.256 0.000 1.068 760 M CA 2.113 57.253 55.300 -0.266 0.000 1.109 760 M CB -1.674 30.774 32.600 -0.252 0.000 1.342 760 M HN 0.262 nan 8.290 nan 0.000 0.405 761 T N 1.125 115.517 114.554 -0.270 0.000 2.708 761 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 761 T C 1.890 176.419 174.700 -0.285 0.000 1.037 761 T CA 1.715 63.627 62.100 -0.312 0.000 1.146 761 T CB -0.412 68.149 68.868 -0.512 0.000 0.865 761 T HN 0.493 nan 8.240 nan 0.000 0.435 762 A N 0.575 123.222 122.820 -0.288 0.000 1.908 762 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 762 A C 2.694 180.308 177.584 0.050 0.000 1.181 762 A CA 1.702 53.621 52.037 -0.196 0.000 0.627 762 A CB -1.285 17.630 19.000 -0.142 0.000 0.818 762 A HN 0.652 nan 8.150 nan 0.000 0.445 763 C N -1.150 118.132 119.300 -0.031 0.000 2.457 763 C HA -0.019 4.440 4.460 -0.001 0.000 0.278 763 C C 2.413 177.392 174.990 -0.018 0.000 1.309 763 C CA 1.035 60.043 59.018 -0.016 0.000 1.735 763 C CB -1.146 26.536 27.740 -0.096 0.000 1.992 763 C HN 0.775 nan 8.230 nan 0.000 0.493 764 D N 0.563 120.933 120.400 -0.051 0.000 2.219 764 D HA -0.063 4.576 4.640 -0.001 0.000 0.205 764 D C 1.635 178.104 176.300 0.281 0.000 0.970 764 D CA 0.990 55.029 54.000 0.065 0.000 0.851 764 D CB -0.089 40.733 40.800 0.036 0.000 0.943 764 D HN 0.444 nan 8.370 nan 0.000 0.488 765 L N -0.005 121.344 121.223 0.209 0.000 2.640 765 L HA 0.151 4.490 4.340 -0.001 0.000 0.230 765 L C 1.979 179.045 176.870 0.327 0.000 1.123 765 L CA 0.317 55.337 54.840 0.300 0.000 0.900 765 L CB -0.077 42.116 42.059 0.222 0.000 1.146 765 L HN 0.029 nan 8.230 nan 0.000 0.484 766 S N 0.599 116.463 115.700 0.273 0.000 2.488 766 S HA -0.211 4.258 4.470 -0.001 0.000 0.246 766 S C 2.077 176.768 174.600 0.151 0.000 0.992 766 S CA 0.934 59.250 58.200 0.194 0.000 0.963 766 S CB -0.270 63.008 63.200 0.130 0.000 0.754 766 S HN 0.405 nan 8.310 nan 0.000 0.519 767 A N 1.434 124.387 122.820 0.221 0.000 2.019 767 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 767 A C 1.976 179.664 177.584 0.174 0.000 1.164 767 A CA 1.282 53.442 52.037 0.204 0.000 0.644 767 A CB -0.699 18.467 19.000 0.276 0.000 0.805 767 A HN 0.560 nan 8.150 nan 0.000 0.449 768 I N 0.499 121.192 120.570 0.204 0.000 3.083 768 I HA -0.107 4.063 4.170 -0.001 0.000 0.273 768 I C 2.126 178.306 176.117 0.106 0.000 1.297 768 I CA 1.858 63.288 61.300 0.217 0.000 1.452 768 I CB -0.107 38.080 38.000 0.311 0.000 1.078 768 I HN 0.472 nan 8.210 nan 0.000 0.484 769 T N -3.498 111.054 114.554 -0.003 0.000 3.023 769 T HA 0.175 4.525 4.350 -0.001 0.000 0.253 769 T C 0.991 175.665 174.700 -0.043 0.000 1.038 769 T CA -0.431 61.593 62.100 -0.128 0.000 0.962 769 T CB 0.011 68.662 68.868 -0.362 0.000 1.018 769 T HN -0.101 nan 8.240 nan 0.000 0.521 770 K N 2.567 122.987 120.400 0.035 0.000 2.230 770 K HA 0.307 4.626 4.320 -0.001 0.000 0.253 770 K C -2.590 174.051 176.600 0.068 0.000 1.008 770 K CA -2.173 54.150 56.287 0.060 0.000 0.910 770 K CB -0.238 32.315 32.500 0.089 0.000 0.994 770 K HN 0.151 nan 8.250 nan 0.000 0.495 771 P HA -0.117 nan 4.420 nan 0.000 0.266 771 P C 0.864 178.224 177.300 0.100 0.000 1.193 771 P CA 0.015 63.165 63.100 0.082 0.000 0.770 771 P CB 0.349 32.087 31.700 0.064 0.000 0.836 772 W N 5.241 126.498 121.300 -0.072 0.000 2.290 772 W HA -0.208 4.451 4.660 -0.001 0.000 0.323 772 W C -1.341 175.111 176.519 -0.113 0.000 1.260 772 W CA 1.924 59.193 57.345 -0.126 0.000 1.266 772 W CB -1.971 27.391 29.460 -0.164 0.000 1.149 772 W HN 0.432 nan 8.180 nan 0.000 0.482 773 P HA -0.206 nan 4.420 nan 0.000 0.216 773 P C 1.620 178.718 177.300 -0.337 0.000 1.150 773 P CA 2.303 65.181 63.100 -0.370 0.000 0.843 773 P CB -0.325 31.283 31.700 -0.155 0.000 0.787 774 I N -1.049 119.424 120.570 -0.162 0.000 2.277 774 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 774 I C 2.615 178.722 176.117 -0.017 0.000 1.094 774 I CA 1.178 62.472 61.300 -0.010 0.000 1.393 774 I CB -0.710 37.373 38.000 0.138 0.000 1.078 774 I HN -0.068 nan 8.210 nan 0.000 0.417 775 Q N 1.564 121.323 119.800 -0.067 0.000 2.096 775 Q HA -0.305 4.034 4.340 -0.001 0.000 0.204 775 Q C 2.080 178.003 176.000 -0.127 0.000 0.982 775 Q CA 2.047 57.839 55.803 -0.018 0.000 0.850 775 Q CB -0.536 28.241 28.738 0.065 0.000 0.901 775 Q HN 0.512 nan 8.270 nan 0.000 0.422 776 Q N -0.661 118.823 119.800 -0.527 0.000 2.096 776 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 776 Q C 2.121 177.986 176.000 -0.226 0.000 0.982 776 Q CA 1.837 57.291 55.803 -0.583 0.000 0.850 776 Q CB -0.130 27.944 28.738 -1.107 0.000 0.901 776 Q HN 0.325 nan 8.270 nan 0.000 0.422 777 R N 1.051 121.413 120.500 -0.232 0.000 2.066 777 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 777 R C 2.167 178.478 176.300 0.018 0.000 1.131 777 R CA 1.920 57.929 56.100 -0.152 0.000 0.955 777 R CB -0.712 29.371 30.300 -0.361 0.000 0.851 777 R HN 0.559 nan 8.270 nan 0.000 0.432 778 I N -1.408 119.231 120.570 0.115 0.000 2.614 778 I HA 0.024 4.194 4.170 -0.001 0.000 0.258 778 I C 1.981 178.064 176.117 -0.056 0.000 1.189 778 I CA 1.317 62.705 61.300 0.146 0.000 1.462 778 I CB -0.746 37.399 38.000 0.241 0.000 1.092 778 I HN 0.143 nan 8.210 nan 0.000 0.442 779 A N 1.847 124.645 122.820 -0.036 0.000 1.968 779 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 779 A C 2.232 179.739 177.584 -0.129 0.000 1.169 779 A CA 1.291 53.266 52.037 -0.104 0.000 0.638 779 A CB -0.451 18.614 19.000 0.109 0.000 0.812 779 A HN 0.563 nan 8.150 nan 0.000 0.446 780 E N 0.182 120.359 120.200 -0.038 0.000 2.107 780 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 780 E C 1.835 178.429 176.600 -0.009 0.000 0.982 780 E CA 0.977 57.374 56.400 -0.004 0.000 0.809 780 E CB -0.320 29.392 29.700 0.020 0.000 0.756 780 E HN 0.601 nan 8.360 nan 0.000 0.459 781 L N 0.813 122.034 121.223 -0.003 0.000 2.083 781 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 781 L C 2.454 179.299 176.870 -0.041 0.000 1.083 781 L CA 0.673 55.544 54.840 0.052 0.000 0.752 781 L CB -0.396 41.771 42.059 0.179 0.000 0.899 781 L HN 0.051 nan 8.230 nan 0.000 0.433 782 V N 0.012 119.738 119.914 -0.314 0.000 2.427 782 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 782 V C 2.714 178.578 176.094 -0.384 0.000 1.051 782 V CA 1.716 63.709 62.300 -0.513 0.000 1.048 782 V CB -0.664 30.647 31.823 -0.853 0.000 0.666 782 V HN 0.455 nan 8.190 nan 0.000 0.456 783 A N -0.395 122.212 122.820 -0.355 0.000 1.873 783 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 783 A C 2.403 179.809 177.584 -0.298 0.000 1.186 783 A CA 2.320 54.078 52.037 -0.464 0.000 0.616 783 A CB -0.971 17.877 19.000 -0.255 0.000 0.823 783 A HN 0.466 nan 8.150 nan 0.000 0.442 784 T N -0.390 114.199 114.554 0.059 0.000 2.684 784 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 784 T C 1.866 176.688 174.700 0.203 0.000 1.036 784 T CA 1.698 63.940 62.100 0.237 0.000 1.148 784 T CB -0.264 68.709 68.868 0.175 0.000 0.863 784 T HN 0.704 nan 8.240 nan 0.000 0.436 785 E N -0.243 120.070 120.200 0.189 0.000 2.153 785 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 785 E C 1.370 178.080 176.600 0.183 0.000 0.988 785 E CA 0.956 57.485 56.400 0.215 0.000 0.811 785 E CB -0.113 29.768 29.700 0.301 0.000 0.746 785 E HN 0.483 nan 8.360 nan 0.000 0.466 786 F N -0.904 118.974 119.950 -0.121 0.000 2.710 786 F HA 0.079 4.605 4.527 -0.001 0.000 0.298 786 F C 1.138 176.867 175.800 -0.118 0.000 1.137 786 F CA 0.240 58.144 58.000 -0.160 0.000 1.444 786 F CB 0.135 38.959 39.000 -0.292 0.000 1.111 786 F HN 0.047 nan 8.300 nan 0.000 0.580 787 F N -0.437 119.613 119.950 0.166 0.000 2.765 787 F HA 0.111 4.638 4.527 -0.001 0.000 0.302 787 F C 0.871 176.706 175.800 0.059 0.000 1.111 787 F CA 0.104 58.159 58.000 0.091 0.000 1.359 787 F CB -0.301 38.738 39.000 0.066 0.000 1.097 787 F HN -0.133 nan 8.300 nan 0.000 0.577 788 D N 0.432 120.956 120.400 0.207 0.000 2.894 788 D HA 0.177 4.816 4.640 -0.001 0.000 0.273 788 D C 0.332 176.670 176.300 0.063 0.000 1.328 788 D CA 0.299 54.372 54.000 0.122 0.000 0.845 788 D CB 0.390 41.252 40.800 0.103 0.000 1.072 788 D HN 0.298 nan 8.370 nan 0.000 0.484 810 K N 1.200 121.698 120.400 0.164 0.000 2.403 810 K HA -0.300 4.019 4.320 -0.001 0.000 0.203 810 K C 0.353 177.013 176.600 0.100 0.000 1.500 810 K CA 1.887 58.242 56.287 0.114 0.000 0.779 810 K CB -0.739 31.831 32.500 0.117 0.000 0.682 810 K HN 0.206 nan 8.250 nan 0.000 0.958 811 N N 0.715 119.461 118.700 0.076 0.000 2.158 811 N HA -0.028 4.711 4.740 -0.001 0.000 0.190 811 N C 1.198 176.738 175.510 0.049 0.000 1.060 811 N CA 1.542 54.628 53.050 0.060 0.000 0.872 811 N CB -0.064 38.452 38.487 0.048 0.000 1.055 811 N HN 0.369 nan 8.380 nan 0.000 0.452 812 K N 0.889 121.309 120.400 0.034 0.000 2.426 812 K HA 0.099 4.418 4.320 -0.001 0.000 0.193 812 K C 1.879 178.454 176.600 -0.042 0.000 1.028 812 K CA -0.191 56.099 56.287 0.007 0.000 1.047 812 K CB 0.284 32.787 32.500 0.006 0.000 0.821 812 K HN 0.306 nan 8.250 nan 0.000 0.513 813 I N 1.677 122.212 120.570 -0.057 0.000 2.151 813 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 813 I C -0.766 175.157 176.117 -0.324 0.000 1.080 813 I CA 1.391 62.573 61.300 -0.196 0.000 1.339 813 I CB -2.284 35.614 38.000 -0.171 0.000 1.039 813 I HN -0.006 nan 8.210 nan 0.000 0.409 814 P HA -0.093 nan 4.420 nan 0.000 0.215 814 P C 2.050 179.320 177.300 -0.050 0.000 1.157 814 P CA 1.685 64.786 63.100 0.003 0.000 0.868 814 P CB 0.010 31.875 31.700 0.274 0.000 0.788 815 S N -1.131 114.554 115.700 -0.025 0.000 2.368 815 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 815 S C 1.909 176.475 174.600 -0.057 0.000 1.030 815 S CA 1.352 59.543 58.200 -0.015 0.000 0.999 815 S CB -0.929 62.271 63.200 0.000 0.000 0.844 815 S HN 0.148 nan 8.310 nan 0.000 0.459 816 M N 0.936 120.467 119.600 -0.113 0.000 2.175 816 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 816 M C 2.359 178.570 176.300 -0.148 0.000 1.063 816 M CA 1.038 56.263 55.300 -0.125 0.000 1.119 816 M CB -0.360 32.138 32.600 -0.170 0.000 1.377 816 M HN 0.201 nan 8.290 nan 0.000 0.415 817 Q N -0.100 119.509 119.800 -0.318 0.000 2.084 817 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 817 Q C 2.291 178.247 176.000 -0.072 0.000 0.978 817 Q CA 1.376 56.957 55.803 -0.371 0.000 0.844 817 Q CB -0.650 27.381 28.738 -1.178 0.000 0.898 817 Q HN 0.404 nan 8.270 nan 0.000 0.426 818 V N 0.392 120.287 119.914 -0.032 0.000 2.343 818 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 818 V C 2.331 178.456 176.094 0.052 0.000 1.051 818 V CA 1.961 64.298 62.300 0.063 0.000 1.036 818 V CB -1.209 30.659 31.823 0.075 0.000 0.654 818 V HN 0.440 nan 8.190 nan 0.000 0.451 819 G N -0.836 107.988 108.800 0.040 0.000 2.418 819 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 819 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 819 G C 1.553 176.505 174.900 0.087 0.000 1.158 819 G CA 1.037 46.167 45.100 0.051 0.000 0.771 819 G HN 0.482 nan 8.290 nan 0.000 0.545 820 F N 1.415 121.337 119.950 -0.048 0.000 2.102 820 F HA 0.038 4.565 4.527 -0.001 0.000 0.298 820 F C 2.444 178.252 175.800 0.013 0.000 1.105 820 F CA 0.980 58.961 58.000 -0.033 0.000 1.239 820 F CB -0.248 38.699 39.000 -0.089 0.000 0.991 820 F HN 0.104 nan 8.300 nan 0.000 0.474 821 I N 0.190 120.725 120.570 -0.058 0.000 2.142 821 I HA -0.308 3.861 4.170 -0.001 0.000 0.240 821 I C 2.111 178.169 176.117 -0.098 0.000 1.078 821 I CA 1.667 62.901 61.300 -0.110 0.000 1.343 821 I CB -0.606 37.433 38.000 0.065 0.000 1.046 821 I HN 0.084 nan 8.210 nan 0.000 0.405 822 D N 0.962 121.342 120.400 -0.034 0.000 2.097 822 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 822 D C 2.191 178.469 176.300 -0.036 0.000 0.989 822 D CA 1.705 55.691 54.000 -0.023 0.000 0.827 822 D CB -0.162 40.639 40.800 0.002 0.000 0.966 822 D HN 0.351 nan 8.370 nan 0.000 0.456 823 A N 0.043 122.842 122.820 -0.034 0.000 1.970 823 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 823 A C 1.989 179.566 177.584 -0.012 0.000 1.170 823 A CA 0.857 52.889 52.037 -0.009 0.000 0.645 823 A CB 0.007 19.023 19.000 0.027 0.000 0.816 823 A HN 0.135 nan 8.150 nan 0.000 0.447 824 I N -1.618 118.873 120.570 -0.132 0.000 3.443 824 I HA 0.000 4.170 4.170 -0.001 0.000 0.277 824 I C 2.127 178.154 176.117 -0.150 0.000 1.169 824 I CA 0.690 61.922 61.300 -0.112 0.000 1.419 824 I CB -1.231 36.554 38.000 -0.358 0.000 1.331 824 I HN 0.318 nan 8.210 nan 0.000 0.458 825 C N 1.136 120.242 119.300 -0.324 0.000 2.631 825 C HA 0.072 4.531 4.460 -0.001 0.000 0.283 825 C C 2.809 177.773 174.990 -0.043 0.000 1.295 825 C CA -0.035 58.863 59.018 -0.200 0.000 1.697 825 C CB -0.931 26.734 27.740 -0.125 0.000 2.128 825 C HN 0.364 nan 8.230 nan 0.000 0.503 826 L N 0.900 122.127 121.223 0.008 0.000 2.010 826 L HA -0.336 4.003 4.340 -0.001 0.000 0.219 826 L C 2.824 179.673 176.870 -0.036 0.000 1.077 826 L CA 2.230 57.091 54.840 0.034 0.000 0.773 826 L CB -0.888 41.169 42.059 -0.003 0.000 0.892 826 L HN 0.528 nan 8.230 nan 0.000 0.436 827 Q N -0.444 119.278 119.800 -0.129 0.000 2.226 827 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 827 Q C 2.140 177.947 176.000 -0.322 0.000 0.975 827 Q CA 1.322 56.920 55.803 -0.342 0.000 0.866 827 Q CB 0.000 28.402 28.738 -0.560 0.000 0.915 827 Q HN 0.393 nan 8.270 nan 0.000 0.440 828 L N -0.521 120.664 121.223 -0.063 0.000 2.044 828 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 828 L C 1.565 178.391 176.870 -0.073 0.000 1.075 828 L CA 1.766 56.645 54.840 0.064 0.000 0.747 828 L CB -0.674 41.313 42.059 -0.120 0.000 0.903 828 L HN 0.272 nan 8.230 nan 0.000 0.435 829 Y N 0.008 120.328 120.300 0.035 0.000 2.352 829 Y HA -0.144 4.405 4.550 -0.001 0.000 0.292 829 Y C 2.472 178.379 175.900 0.011 0.000 1.136 829 Y CA 1.158 59.258 58.100 0.001 0.000 1.227 829 Y CB -0.160 38.260 38.460 -0.067 0.000 0.991 829 Y HN 0.338 nan 8.280 nan 0.000 0.545 830 E N 0.172 120.431 120.200 0.099 0.000 2.047 830 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 830 E C 2.438 179.078 176.600 0.067 0.000 0.987 830 E CA 0.905 57.338 56.400 0.055 0.000 0.799 830 E CB -0.225 29.450 29.700 -0.042 0.000 0.752 830 E HN 0.457 nan 8.360 nan 0.000 0.449 831 A N 1.180 124.016 122.820 0.026 0.000 1.902 831 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 831 A C 2.166 179.871 177.584 0.201 0.000 1.181 831 A CA 1.030 53.099 52.037 0.053 0.000 0.623 831 A CB -0.543 18.539 19.000 0.138 0.000 0.818 831 A HN 0.226 nan 8.150 nan 0.000 0.443 832 L N -0.193 121.196 121.223 0.277 0.000 2.046 832 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 832 L C 2.390 179.409 176.870 0.247 0.000 1.077 832 L CA 2.708 57.737 54.840 0.314 0.000 0.747 832 L CB -0.937 41.284 42.059 0.270 0.000 0.896 832 L HN 0.355 nan 8.230 nan 0.000 0.432 833 T N -2.076 112.601 114.554 0.205 0.000 2.881 833 T HA -0.225 4.125 4.350 -0.001 0.000 0.270 833 T C 1.693 176.484 174.700 0.151 0.000 1.068 833 T CA 1.586 63.794 62.100 0.180 0.000 1.131 833 T CB -0.435 68.554 68.868 0.202 0.000 0.871 833 T HN 0.568 nan 8.240 nan 0.000 0.479 834 H N 0.290 119.400 119.070 0.067 0.000 2.395 834 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 834 H C 1.994 177.346 175.328 0.039 0.000 1.070 834 H CA 1.018 57.081 56.048 0.026 0.000 1.356 834 H CB -0.099 29.645 29.762 -0.031 0.000 1.401 834 H HN 0.118 nan 8.280 nan 0.000 0.524 835 V N -1.080 118.946 119.914 0.187 0.000 2.453 835 V HA -0.063 4.057 4.120 -0.001 0.000 0.247 835 V C 0.777 176.937 176.094 0.111 0.000 1.048 835 V CA 1.409 63.800 62.300 0.152 0.000 1.049 835 V CB 0.022 31.943 31.823 0.163 0.000 0.672 835 V HN 0.382 nan 8.190 nan 0.000 0.457 836 S N -1.135 114.642 115.700 0.128 0.000 2.680 836 S HA 0.290 4.760 4.470 -0.001 0.000 0.262 836 S C 0.380 175.047 174.600 0.110 0.000 1.138 836 S CA -0.576 57.690 58.200 0.109 0.000 1.072 836 S CB 1.424 64.712 63.200 0.146 0.000 1.097 836 S HN 0.305 nan 8.310 nan 0.000 0.468 837 E N 3.040 123.280 120.200 0.066 0.000 2.219 837 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 837 E C 0.952 177.630 176.600 0.130 0.000 0.998 837 E CA 1.918 58.360 56.400 0.071 0.000 0.818 837 E CB 0.011 29.713 29.700 0.003 0.000 0.741 837 E HN 0.754 nan 8.360 nan 0.000 0.477 838 D N -0.971 119.508 120.400 0.132 0.000 2.378 838 D HA -0.095 4.545 4.640 -0.001 0.000 0.222 838 D C 0.737 177.175 176.300 0.229 0.000 0.980 838 D CA 0.564 54.673 54.000 0.182 0.000 0.907 838 D CB -0.072 40.826 40.800 0.163 0.000 0.899 838 D HN 0.288 nan 8.370 nan 0.000 0.527 839 C N 0.522 119.919 119.300 0.161 0.000 2.673 839 C HA 0.062 4.522 4.460 -0.001 0.000 0.274 839 C C 2.094 177.013 174.990 -0.118 0.000 1.276 839 C CA -0.866 58.157 59.018 0.008 0.000 1.701 839 C CB -1.814 25.985 27.740 0.099 0.000 1.836 839 C HN 0.264 nan 8.230 nan 0.000 0.596 840 F N 3.713 123.601 119.950 -0.103 0.000 2.154 840 F HA -0.104 4.423 4.527 -0.001 0.000 0.301 840 F C -0.765 174.923 175.800 -0.187 0.000 1.087 840 F CA 1.631 59.571 58.000 -0.100 0.000 1.274 840 F CB -1.526 37.448 39.000 -0.043 0.000 1.009 840 F HN 0.166 nan 8.300 nan 0.000 0.485 841 P HA -0.205 nan 4.420 nan 0.000 0.217 841 P C 2.032 178.937 177.300 -0.658 0.000 1.148 841 P CA 1.761 64.544 63.100 -0.529 0.000 0.828 841 P CB -0.141 31.380 31.700 -0.298 0.000 0.783 842 L N -1.756 118.998 121.223 -0.783 0.000 2.046 842 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 842 L C 2.343 178.792 176.870 -0.702 0.000 1.077 842 L CA 1.039 55.432 54.840 -0.745 0.000 0.747 842 L CB -0.989 40.659 42.059 -0.685 0.000 0.896 842 L HN 0.021 nan 8.230 nan 0.000 0.432 843 L N -0.001 120.905 121.223 -0.529 0.000 2.056 843 L HA -0.209 4.131 4.340 -0.001 0.000 0.207 843 L C 2.052 178.654 176.870 -0.447 0.000 1.078 843 L CA 1.902 56.526 54.840 -0.360 0.000 0.749 843 L CB -0.639 41.300 42.059 -0.200 0.000 0.901 843 L HN 0.179 nan 8.230 nan 0.000 0.433 844 D N -0.633 119.308 120.400 -0.766 0.000 2.097 844 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 844 D C 2.160 178.265 176.300 -0.324 0.000 0.989 844 D CA 1.517 55.142 54.000 -0.626 0.000 0.827 844 D CB -0.507 39.772 40.800 -0.869 0.000 0.966 844 D HN 0.421 nan 8.370 nan 0.000 0.456 845 G N -0.127 108.478 108.800 -0.325 0.000 2.418 845 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 845 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 845 G C 2.071 176.889 174.900 -0.136 0.000 1.158 845 G CA 1.082 46.069 45.100 -0.189 0.000 0.771 845 G HN 0.478 nan 8.290 nan 0.000 0.545 846 C N 0.356 119.535 119.300 -0.203 0.000 2.432 846 C HA 0.069 4.528 4.460 -0.001 0.000 0.277 846 C C 3.028 178.005 174.990 -0.022 0.000 1.249 846 C CA 1.115 60.075 59.018 -0.097 0.000 1.725 846 C CB -0.878 26.784 27.740 -0.131 0.000 2.028 846 C HN 0.500 nan 8.230 nan 0.000 0.477 847 R N 0.412 120.874 120.500 -0.063 0.000 2.096 847 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 847 R C 2.376 178.664 176.300 -0.021 0.000 1.127 847 R CA 1.558 57.642 56.100 -0.028 0.000 0.968 847 R CB -0.215 30.061 30.300 -0.041 0.000 0.861 847 R HN 0.593 nan 8.270 nan 0.000 0.440 848 K N 0.067 120.441 120.400 -0.043 0.000 2.057 848 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 848 K C 1.740 178.311 176.600 -0.049 0.000 1.049 848 K CA 1.157 57.413 56.287 -0.051 0.000 0.931 848 K CB -0.057 32.413 32.500 -0.049 0.000 0.714 848 K HN 0.148 nan 8.250 nan 0.000 0.440 849 N N 0.894 119.615 118.700 0.036 0.000 2.188 849 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 849 N C 1.719 177.323 175.510 0.156 0.000 1.018 849 N CA 0.851 53.972 53.050 0.117 0.000 0.858 849 N CB -0.116 38.546 38.487 0.291 0.000 0.989 849 N HN 0.201 nan 8.380 nan 0.000 0.426 850 R N 1.322 121.918 120.500 0.160 0.000 2.081 850 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 850 R C 1.928 178.282 176.300 0.090 0.000 1.131 850 R CA 1.358 57.566 56.100 0.179 0.000 0.960 850 R CB 0.024 30.389 30.300 0.108 0.000 0.856 850 R HN 0.326 nan 8.270 nan 0.000 0.436 851 Q N -0.053 119.740 119.800 -0.011 0.000 2.084 851 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 851 Q C 2.054 177.952 176.000 -0.168 0.000 0.978 851 Q CA 1.369 57.128 55.803 -0.073 0.000 0.844 851 Q CB 0.035 28.714 28.738 -0.098 0.000 0.898 851 Q HN 0.216 nan 8.270 nan 0.000 0.426 852 K N 0.148 120.341 120.400 -0.345 0.000 2.002 852 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 852 K C 1.744 178.055 176.600 -0.482 0.000 1.048 852 K CA 1.275 57.121 56.287 -0.735 0.000 0.930 852 K CB -0.519 31.011 32.500 -1.617 0.000 0.714 852 K HN 0.386 nan 8.250 nan 0.000 0.438 853 W N 1.729 122.937 121.300 -0.153 0.000 2.363 853 W HA -0.199 4.460 4.660 -0.001 0.000 0.296 853 W C 2.683 179.197 176.519 -0.009 0.000 1.212 853 W CA 0.629 57.987 57.345 0.022 0.000 1.260 853 W CB -0.188 29.342 29.460 0.117 0.000 1.131 853 W HN 0.238 nan 8.180 nan 0.000 0.530 854 Q N 1.039 120.956 119.800 0.195 0.000 2.084 854 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 854 Q C 2.161 178.194 176.000 0.055 0.000 0.978 854 Q CA 2.431 58.298 55.803 0.107 0.000 0.844 854 Q CB -0.780 27.994 28.738 0.060 0.000 0.898 854 Q HN 0.153 nan 8.270 nan 0.000 0.426 855 A N 0.214 123.029 122.820 -0.007 0.000 1.908 855 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 855 A C 2.127 179.712 177.584 0.001 0.000 1.181 855 A CA 1.555 53.571 52.037 -0.037 0.000 0.627 855 A CB -0.774 18.158 19.000 -0.113 0.000 0.818 855 A HN 0.463 nan 8.150 nan 0.000 0.445 856 L N -1.024 120.221 121.223 0.037 0.000 2.109 856 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 856 L C 3.068 180.011 176.870 0.122 0.000 1.086 856 L CA 0.861 55.761 54.840 0.100 0.000 0.760 856 L CB -0.528 41.653 42.059 0.204 0.000 0.910 856 L HN 0.427 nan 8.230 nan 0.000 0.437 857 A N -0.069 122.834 122.820 0.139 0.000 1.933 857 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 857 A C 2.073 179.697 177.584 0.065 0.000 1.175 857 A CA 1.590 53.690 52.037 0.105 0.000 0.628 857 A CB -0.383 18.676 19.000 0.098 0.000 0.814 857 A HN 0.444 nan 8.150 nan 0.000 0.444 858 E N -0.842 119.389 120.200 0.051 0.000 2.502 858 E HA 0.067 4.416 4.350 -0.001 0.000 0.194 858 E C -0.701 175.916 176.600 0.029 0.000 1.062 858 E CA 0.020 56.439 56.400 0.032 0.000 0.867 858 E CB -0.028 29.684 29.700 0.020 0.000 0.888 858 E HN 0.625 nan 8.360 nan 0.000 0.510 859 Q N 0.192 120.015 119.800 0.039 0.000 2.207 859 Q HA -0.107 4.233 4.340 -0.001 0.000 0.273 859 Q C -0.992 175.021 176.000 0.023 0.000 0.995 859 Q CA 0.277 56.102 55.803 0.036 0.000 0.561 859 Q CB -0.694 28.061 28.738 0.029 0.000 0.672 859 Q HN 0.182 nan 8.270 nan 0.000 0.320 860 Q N 0.000 119.816 119.800 0.027 0.000 2.315 860 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 860 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 860 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 860 Q HN 0.000 nan 8.270 nan 0.000 0.481