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 3k49_1_E DATA FIRST_RESID 515 DATA SEQUENCE SPLLEQLRNS SXXXXXXSNM SLKDIFGHSL EFCKDQHGSR FIQRELATSP DATA SEQUENCE ASEKEVIFNE IRDDAIELSN DVFGNYVIQK FFEFGSKIQK NTLVDQFKGN DATA SEQUENCE MKQLSLQMYA CRVIQKALEY IDSNQRIELV LELSDSVLQM IKDQNGNHVI DATA SEQUENCE QKAIETIPIE KLPFILSSLT GHIYHLSTHS YGCRVIQRLL EFGSSEDQES DATA SEQUENCE ILNELKDFIP YLIQDQYGNY VIQYVLQQDQ FTNKEMVDIK QEIIETVANN DATA SEQUENCE VVEYSKHKFA SNVVEKSILY GSKNQKDLII SKILPRDKNH ALNLEDDSPM DATA SEQUENCE ILMIKDQFAN YVIQKLVNVS EGEGKKLIVI AIRAYLDKLN KSNXXGNRHL DATA SEQUENCE ASVEKLAALV E 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 515 S HA 0.000 nan 4.470 nan 0.000 0.327 515 S C 0.000 174.535 174.600 -0.108 0.000 1.055 515 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 515 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 516 P HA -0.068 nan 4.420 nan 0.000 0.215 516 P C 1.387 178.651 177.300 -0.060 0.000 1.157 516 P CA 1.038 64.095 63.100 -0.071 0.000 0.874 516 P CB 0.087 31.752 31.700 -0.059 0.000 0.790 517 L N -1.593 119.596 121.223 -0.058 0.000 2.042 517 L HA -0.183 4.159 4.340 0.004 0.000 0.210 517 L C 2.532 179.436 176.870 0.057 0.000 1.076 517 L CA 1.349 56.219 54.840 0.050 0.000 0.749 517 L CB -0.907 41.245 42.059 0.156 0.000 0.893 517 L HN -0.056 nan 8.230 nan 0.000 0.432 518 L N -0.673 120.490 121.223 -0.101 0.000 2.083 518 L HA -0.233 4.109 4.340 0.004 0.000 0.209 518 L C 2.482 179.243 176.870 -0.182 0.000 1.083 518 L CA 1.330 55.986 54.840 -0.307 0.000 0.752 518 L CB -0.373 41.453 42.059 -0.387 0.000 0.899 518 L HN 0.335 nan 8.230 nan 0.000 0.433 519 E N -0.650 119.479 120.200 -0.119 0.000 2.107 519 E HA -0.261 4.091 4.350 0.004 0.000 0.191 519 E C 2.041 178.594 176.600 -0.079 0.000 0.982 519 E CA 0.665 57.010 56.400 -0.092 0.000 0.809 519 E CB -0.076 29.582 29.700 -0.070 0.000 0.756 519 E HN 0.440 nan 8.360 nan 0.000 0.459 520 Q N 0.610 120.374 119.800 -0.061 0.000 2.364 520 Q HA -0.147 4.195 4.340 0.004 0.000 0.207 520 Q C 1.950 177.909 176.000 -0.068 0.000 0.970 520 Q CA 0.501 56.275 55.803 -0.049 0.000 0.888 520 Q CB 0.157 28.879 28.738 -0.027 0.000 0.951 520 Q HN 0.223 nan 8.270 nan 0.000 0.469 521 L N 0.447 121.613 121.223 -0.095 0.000 2.084 521 L HA -0.065 4.277 4.340 0.004 0.000 0.202 521 L C 2.475 179.262 176.870 -0.139 0.000 1.074 521 L CA 1.500 56.255 54.840 -0.140 0.000 0.757 521 L CB -0.328 41.617 42.059 -0.191 0.000 0.918 521 L HN 0.130 nan 8.230 nan 0.000 0.444 522 R N -0.969 119.439 120.500 -0.153 0.000 2.062 522 R HA -0.027 4.315 4.340 0.004 0.000 0.229 522 R C 1.129 177.350 176.300 -0.132 0.000 1.128 522 R CA 1.461 57.453 56.100 -0.179 0.000 0.960 522 R CB -1.020 29.163 30.300 -0.196 0.000 0.855 522 R HN 0.275 nan 8.270 nan 0.000 0.432 523 N N 0.478 119.118 118.700 -0.100 0.000 2.535 523 N HA -0.013 4.729 4.740 0.004 0.000 0.203 523 N C 0.293 175.766 175.510 -0.061 0.000 1.301 523 N CA 0.528 53.534 53.050 -0.074 0.000 0.859 523 N CB 0.973 39.424 38.487 -0.060 0.000 1.055 523 N HN 0.332 nan 8.380 nan 0.000 0.457 524 S N -1.688 113.972 115.700 -0.066 0.000 2.784 524 S HA 0.189 4.662 4.470 0.004 0.000 0.266 524 S C 0.757 175.331 174.600 -0.043 0.000 1.079 524 S CA -0.327 57.844 58.200 -0.048 0.000 0.989 524 S CB 0.232 63.406 63.200 -0.043 0.000 0.926 524 S HN 0.118 nan 8.310 nan 0.000 0.497 533 N N 1.661 120.381 118.700 0.032 0.000 2.347 533 N HA 0.489 5.231 4.740 0.004 0.000 0.253 533 N C 0.180 175.731 175.510 0.069 0.000 1.274 533 N CA 0.003 53.084 53.050 0.052 0.000 0.941 533 N CB 0.306 38.844 38.487 0.086 0.000 1.200 533 N HN 0.198 nan 8.380 nan 0.000 0.514 534 M N -0.052 119.600 119.600 0.086 0.000 2.197 534 M HA 0.268 4.751 4.480 0.004 0.000 0.305 534 M C 0.327 176.788 176.300 0.268 0.000 1.162 534 M CA -0.390 54.974 55.300 0.107 0.000 1.099 534 M CB 1.020 33.604 32.600 -0.027 0.000 1.430 534 M HN 0.700 nan 8.290 nan 0.000 0.481 535 S N -0.458 115.389 115.700 0.246 0.000 2.697 535 S HA 0.507 4.980 4.470 0.004 0.000 0.289 535 S C 0.457 175.196 174.600 0.233 0.000 1.149 535 S CA -1.016 57.330 58.200 0.242 0.000 0.850 535 S CB 0.766 64.018 63.200 0.086 0.000 1.151 535 S HN 0.746 nan 8.310 nan 0.000 0.491 536 L N 1.079 122.367 121.223 0.108 0.000 2.189 536 L HA -0.141 4.202 4.340 0.004 0.000 0.214 536 L C 2.595 179.513 176.870 0.079 0.000 1.097 536 L CA 1.840 56.729 54.840 0.082 0.000 0.764 536 L CB -0.712 41.353 42.059 0.010 0.000 0.900 536 L HN 0.853 nan 8.230 nan 0.000 0.436 537 K N -0.873 119.567 120.400 0.066 0.000 2.365 537 K HA -0.123 4.200 4.320 0.004 0.000 0.199 537 K C 0.863 177.502 176.600 0.064 0.000 1.045 537 K CA 1.158 57.481 56.287 0.059 0.000 0.962 537 K CB -0.088 32.428 32.500 0.027 0.000 0.759 537 K HN 0.265 nan 8.250 nan 0.000 0.469 538 D N 1.749 122.182 120.400 0.055 0.000 2.323 538 D HA -0.022 4.621 4.640 0.004 0.000 0.209 538 D C 1.657 177.968 176.300 0.018 0.000 0.973 538 D CA 0.805 54.827 54.000 0.036 0.000 0.874 538 D CB 0.228 41.042 40.800 0.022 0.000 0.930 538 D HN 0.558 nan 8.370 nan 0.000 0.521 539 I N -2.533 118.022 120.570 -0.025 0.000 3.927 539 I HA 0.195 4.368 4.170 0.004 0.000 0.332 539 I C 1.326 177.436 176.117 -0.013 0.000 1.485 539 I CA -0.456 60.769 61.300 -0.126 0.000 1.131 539 I CB -0.290 37.365 38.000 -0.576 0.000 1.092 539 I HN -0.306 nan 8.210 nan 0.000 0.410 540 F N 2.937 122.849 119.950 -0.063 0.000 2.287 540 F HA -0.047 4.483 4.527 0.004 0.000 0.301 540 F C 2.034 177.758 175.800 -0.127 0.000 1.069 540 F CA 1.780 59.740 58.000 -0.068 0.000 1.372 540 F CB -0.128 38.844 39.000 -0.046 0.000 1.056 540 F HN 0.187 nan 8.300 nan 0.000 0.523 541 G N -1.344 107.331 108.800 -0.209 0.000 2.402 541 G HA2 -0.218 3.745 3.960 0.004 0.000 0.216 541 G HA3 -0.218 3.745 3.960 0.004 0.000 0.216 541 G C 0.167 174.579 174.900 -0.813 0.000 1.162 541 G CA 0.885 45.574 45.100 -0.685 0.000 0.777 541 G HN 0.588 nan 8.290 nan 0.000 0.539 542 H N -0.737 118.282 119.070 -0.085 0.000 2.674 542 H HA 0.434 4.992 4.556 0.004 0.000 0.235 542 H C 1.449 176.828 175.328 0.085 0.000 1.330 542 H CA -0.165 55.900 56.048 0.028 0.000 1.052 542 H CB 0.998 30.854 29.762 0.156 0.000 1.954 542 H HN 0.118 nan 8.280 nan 0.000 0.566 543 S N 0.464 116.180 115.700 0.026 0.000 2.345 543 S HA -0.134 4.339 4.470 0.004 0.000 0.220 543 S C 2.040 176.738 174.600 0.163 0.000 1.031 543 S CA 0.881 59.124 58.200 0.073 0.000 0.996 543 S CB -0.011 63.184 63.200 -0.010 0.000 0.882 543 S HN 0.359 nan 8.310 nan 0.000 0.445 544 L N 2.169 123.442 121.223 0.085 0.000 2.081 544 L HA -0.126 4.216 4.340 0.004 0.000 0.212 544 L C 2.353 179.304 176.870 0.135 0.000 1.080 544 L CA 1.886 56.777 54.840 0.085 0.000 0.754 544 L CB -0.506 41.569 42.059 0.026 0.000 0.893 544 L HN 0.398 nan 8.230 nan 0.000 0.433 545 E N -1.764 118.539 120.200 0.172 0.000 2.285 545 E HA -0.208 4.145 4.350 0.004 0.000 0.194 545 E C 1.988 178.694 176.600 0.177 0.000 0.997 545 E CA 0.607 57.103 56.400 0.160 0.000 0.845 545 E CB -0.144 29.654 29.700 0.163 0.000 0.782 545 E HN 0.509 nan 8.360 nan 0.000 0.491 546 F N 0.361 120.362 119.950 0.084 0.000 2.234 546 F HA -0.066 4.464 4.527 0.005 0.000 0.296 546 F C 2.394 178.261 175.800 0.112 0.000 1.089 546 F CA 0.727 58.782 58.000 0.092 0.000 1.343 546 F CB -0.205 38.872 39.000 0.128 0.000 1.040 546 F HN 0.197 nan 8.300 nan 0.000 0.498 547 C N -0.158 119.318 119.300 0.293 0.000 2.450 547 C HA -0.110 4.353 4.460 0.004 0.000 0.279 547 C C 2.298 177.410 174.990 0.203 0.000 1.335 547 C CA 0.730 59.889 59.018 0.235 0.000 1.749 547 C CB -0.975 26.886 27.740 0.201 0.000 1.963 547 C HN 0.311 nan 8.230 nan 0.000 0.501 548 K N 0.382 120.881 120.400 0.164 0.000 2.444 548 K HA 0.039 4.362 4.320 0.004 0.000 0.193 548 K C -0.195 176.541 176.600 0.227 0.000 1.024 548 K CA 0.295 56.684 56.287 0.170 0.000 1.077 548 K CB -0.011 32.551 32.500 0.104 0.000 0.833 548 K HN 0.516 nan 8.250 nan 0.000 0.517 549 D N 0.303 120.768 120.400 0.109 0.000 2.192 549 D HA 0.012 4.654 4.640 0.004 0.000 0.246 549 D C 0.879 176.995 176.300 -0.308 0.000 1.042 549 D CA -0.381 53.583 54.000 -0.061 0.000 0.847 549 D CB 1.615 42.307 40.800 -0.181 0.000 1.186 549 D HN -0.070 nan 8.370 nan 0.000 0.461 550 Q N 2.316 121.573 119.800 -0.906 0.000 2.030 550 Q HA -0.259 4.084 4.340 0.004 0.000 0.204 550 Q C 0.892 176.520 176.000 -0.620 0.000 0.986 550 Q CA 1.785 56.745 55.803 -1.404 0.000 0.843 550 Q CB -0.025 27.615 28.738 -1.829 0.000 0.904 550 Q HN 0.756 nan 8.270 nan 0.000 0.420 551 H N -1.282 117.571 119.070 -0.362 0.000 2.326 551 H HA -0.004 4.554 4.556 0.004 0.000 0.301 551 H C 2.028 177.289 175.328 -0.112 0.000 1.081 551 H CA 0.708 56.630 56.048 -0.211 0.000 1.334 551 H CB -0.315 29.326 29.762 -0.202 0.000 1.385 551 H HN 0.499 nan 8.280 nan 0.000 0.504 552 G N -0.130 108.615 108.800 -0.092 0.000 2.505 552 G HA2 -0.370 3.593 3.960 0.004 0.000 0.220 552 G HA3 -0.370 3.593 3.960 0.004 0.000 0.220 552 G C 1.914 176.987 174.900 0.287 0.000 1.145 552 G CA 1.277 46.366 45.100 -0.018 0.000 0.761 552 G HN 0.413 nan 8.290 nan 0.000 0.571 553 S N 0.147 115.925 115.700 0.130 0.000 2.348 553 S HA -0.102 4.371 4.470 0.004 0.000 0.221 553 S C 2.500 177.182 174.600 0.136 0.000 1.033 553 S CA 1.441 59.742 58.200 0.168 0.000 1.010 553 S CB -0.252 63.036 63.200 0.146 0.000 0.891 553 S HN 0.467 nan 8.310 nan 0.000 0.442 554 R N -0.575 119.960 120.500 0.058 0.000 2.105 554 R HA -0.089 4.254 4.340 0.004 0.000 0.239 554 R C 2.123 178.484 176.300 0.101 0.000 1.135 554 R CA 1.696 57.814 56.100 0.030 0.000 0.967 554 R CB -0.600 29.697 30.300 -0.004 0.000 0.861 554 R HN 0.574 nan 8.270 nan 0.000 0.442 555 F N 1.482 121.459 119.950 0.045 0.000 2.075 555 F HA -0.175 4.355 4.527 0.004 0.000 0.297 555 F C 1.993 177.827 175.800 0.057 0.000 1.113 555 F CA 1.474 59.515 58.000 0.068 0.000 1.218 555 F CB -0.246 38.845 39.000 0.152 0.000 0.984 555 F HN -0.141 nan 8.300 nan 0.000 0.472 556 I N 0.196 120.818 120.570 0.087 0.000 2.286 556 I HA -0.309 3.864 4.170 0.004 0.000 0.248 556 I C 2.381 178.402 176.117 -0.160 0.000 1.115 556 I CA 1.384 62.630 61.300 -0.091 0.000 1.392 556 I CB -0.613 37.475 38.000 0.147 0.000 1.065 556 I HN 0.315 nan 8.210 nan 0.000 0.418 557 Q N 0.126 119.888 119.800 -0.063 0.000 2.096 557 Q HA -0.252 4.090 4.340 0.004 0.000 0.204 557 Q C 2.356 178.258 176.000 -0.163 0.000 0.982 557 Q CA 1.577 57.341 55.803 -0.066 0.000 0.850 557 Q CB -0.202 28.538 28.738 0.003 0.000 0.901 557 Q HN 0.397 nan 8.270 nan 0.000 0.422 558 R N 0.426 120.813 120.500 -0.190 0.000 2.062 558 R HA -0.134 4.209 4.340 0.004 0.000 0.229 558 R C 1.821 177.929 176.300 -0.319 0.000 1.128 558 R CA 1.109 57.078 56.100 -0.218 0.000 0.960 558 R CB 0.160 30.360 30.300 -0.167 0.000 0.855 558 R HN 0.165 nan 8.270 nan 0.000 0.432 559 E N 0.883 120.825 120.200 -0.430 0.000 2.153 559 E HA -0.177 4.176 4.350 0.004 0.000 0.194 559 E C 2.043 178.418 176.600 -0.374 0.000 0.988 559 E CA 0.881 57.024 56.400 -0.428 0.000 0.811 559 E CB -0.158 29.196 29.700 -0.576 0.000 0.746 559 E HN 0.424 nan 8.360 nan 0.000 0.466 560 L N 0.221 121.209 121.223 -0.391 0.000 2.275 560 L HA -0.069 4.274 4.340 0.004 0.000 0.215 560 L C 2.265 178.715 176.870 -0.701 0.000 1.119 560 L CA 0.784 55.362 54.840 -0.437 0.000 0.790 560 L CB -0.347 41.454 42.059 -0.430 0.000 0.919 560 L HN 0.036 nan 8.230 nan 0.000 0.443 561 A N -0.531 121.763 122.820 -0.878 0.000 2.119 561 A HA -0.097 4.226 4.320 0.004 0.000 0.216 561 A C 2.053 179.189 177.584 -0.747 0.000 1.152 561 A CA 1.701 52.875 52.037 -1.437 0.000 0.708 561 A CB -0.391 18.034 19.000 -0.958 0.000 0.805 561 A HN 0.473 nan 8.150 nan 0.000 0.460 562 T N -4.787 109.497 114.554 -0.450 0.000 3.087 562 T HA 0.274 4.626 4.350 0.004 0.000 0.283 562 T C 0.433 175.019 174.700 -0.190 0.000 0.956 562 T CA 0.346 62.288 62.100 -0.263 0.000 0.894 562 T CB -0.083 68.666 68.868 -0.197 0.000 1.160 562 T HN 0.056 nan 8.240 nan 0.000 0.532 563 S N 4.190 119.766 115.700 -0.207 0.000 2.580 563 S HA 0.496 4.968 4.470 0.004 0.000 0.274 563 S C -2.207 172.339 174.600 -0.091 0.000 1.329 563 S CA -0.877 57.242 58.200 -0.135 0.000 1.036 563 S CB 0.803 63.922 63.200 -0.136 0.000 0.919 563 S HN 0.400 nan 8.310 nan 0.000 0.515 564 P HA 0.150 nan 4.420 nan 0.000 0.272 564 P C 0.495 177.785 177.300 -0.017 0.000 1.240 564 P CA -0.253 62.828 63.100 -0.032 0.000 0.791 564 P CB 0.451 32.137 31.700 -0.023 0.000 0.978 565 A N 1.888 124.704 122.820 -0.006 0.000 1.927 565 A HA -0.212 4.111 4.320 0.004 0.000 0.220 565 A C 2.361 179.957 177.584 0.019 0.000 1.185 565 A CA 2.423 54.465 52.037 0.007 0.000 0.639 565 A CB -1.722 17.280 19.000 0.003 0.000 0.820 565 A HN 0.592 nan 8.150 nan 0.000 0.451 566 S N -0.540 115.167 115.700 0.012 0.000 2.368 566 S HA -0.173 4.300 4.470 0.004 0.000 0.225 566 S C 1.845 176.468 174.600 0.037 0.000 1.030 566 S CA 1.544 59.756 58.200 0.019 0.000 0.999 566 S CB -0.302 62.901 63.200 0.005 0.000 0.844 566 S HN 0.731 nan 8.310 nan 0.000 0.459 567 E N 0.877 121.094 120.200 0.028 0.000 2.107 567 E HA -0.077 4.276 4.350 0.004 0.000 0.191 567 E C 2.108 178.758 176.600 0.084 0.000 0.982 567 E CA 0.741 57.166 56.400 0.042 0.000 0.809 567 E CB -0.032 29.672 29.700 0.006 0.000 0.756 567 E HN 0.427 nan 8.360 nan 0.000 0.459 568 K N 0.897 121.346 120.400 0.082 0.000 2.057 568 K HA -0.163 4.159 4.320 0.004 0.000 0.207 568 K C 2.052 178.817 176.600 0.276 0.000 1.049 568 K CA 1.208 57.603 56.287 0.180 0.000 0.931 568 K CB -0.046 32.530 32.500 0.128 0.000 0.714 568 K HN 0.113 nan 8.250 nan 0.000 0.440 569 E N 0.460 120.758 120.200 0.163 0.000 2.085 569 E HA -0.183 4.170 4.350 0.004 0.000 0.194 569 E C 2.032 178.745 176.600 0.188 0.000 0.994 569 E CA 1.307 57.797 56.400 0.150 0.000 0.801 569 E CB -0.045 29.703 29.700 0.080 0.000 0.743 569 E HN 0.032 nan 8.360 nan 0.000 0.453 570 V N 1.557 121.571 119.914 0.167 0.000 2.343 570 V HA -0.249 3.874 4.120 0.004 0.000 0.247 570 V C 2.212 178.429 176.094 0.205 0.000 1.051 570 V CA 1.212 63.628 62.300 0.194 0.000 1.036 570 V CB -0.355 31.580 31.823 0.186 0.000 0.654 570 V HN 0.294 nan 8.190 nan 0.000 0.451 571 I N -0.558 120.141 120.570 0.215 0.000 2.179 571 I HA -0.241 3.932 4.170 0.004 0.000 0.242 571 I C 2.360 178.565 176.117 0.146 0.000 1.088 571 I CA 1.966 63.390 61.300 0.206 0.000 1.357 571 I CB -1.137 37.049 38.000 0.311 0.000 1.051 571 I HN 0.353 nan 8.210 nan 0.000 0.409 572 F N 2.761 122.705 119.950 -0.009 0.000 2.102 572 F HA -0.230 4.299 4.527 0.004 0.000 0.298 572 F C 2.262 177.924 175.800 -0.231 0.000 1.105 572 F CA 1.714 59.490 58.000 -0.373 0.000 1.239 572 F CB -0.325 38.345 39.000 -0.550 0.000 0.991 572 F HN 0.121 nan 8.300 nan 0.000 0.474 573 N N 0.430 119.160 118.700 0.051 0.000 2.453 573 N HA -0.162 4.581 4.740 0.004 0.000 0.183 573 N C 1.717 177.153 175.510 -0.123 0.000 1.041 573 N CA 1.087 54.123 53.050 -0.023 0.000 0.900 573 N CB -0.438 38.109 38.487 0.099 0.000 0.961 573 N HN 0.573 nan 8.380 nan 0.000 0.443 574 E N 0.497 120.622 120.200 -0.125 0.000 2.086 574 E HA -0.004 4.349 4.350 0.004 0.000 0.190 574 E C 1.480 177.950 176.600 -0.217 0.000 0.975 574 E CA 0.490 56.787 56.400 -0.173 0.000 0.813 574 E CB 0.202 29.786 29.700 -0.194 0.000 0.768 574 E HN 0.470 nan 8.360 nan 0.000 0.457 575 I N -1.374 119.035 120.570 -0.267 0.000 3.956 575 I HA 0.163 4.336 4.170 0.004 0.000 0.333 575 I C 2.015 177.902 176.117 -0.384 0.000 1.302 575 I CA -0.283 60.866 61.300 -0.252 0.000 1.122 575 I CB 0.105 38.011 38.000 -0.156 0.000 1.013 575 I HN -0.103 nan 8.210 nan 0.000 0.405 576 R N 0.689 120.838 120.500 -0.586 0.000 2.092 576 R HA -0.101 4.241 4.340 0.004 0.000 0.231 576 R C 0.927 177.000 176.300 -0.379 0.000 1.119 576 R CA 1.687 57.342 56.100 -0.741 0.000 0.970 576 R CB -0.829 28.881 30.300 -0.985 0.000 0.864 576 R HN 0.228 nan 8.270 nan 0.000 0.440 577 D N 1.176 121.418 120.400 -0.263 0.000 2.309 577 D HA -0.089 4.554 4.640 0.004 0.000 0.212 577 D C 0.086 176.317 176.300 -0.115 0.000 0.968 577 D CA 1.099 55.005 54.000 -0.157 0.000 0.882 577 D CB -0.117 40.611 40.800 -0.120 0.000 0.918 577 D HN 0.358 nan 8.370 nan 0.000 0.503 578 D N -0.820 119.504 120.400 -0.127 0.000 2.525 578 D HA 0.250 4.892 4.640 0.004 0.000 0.229 578 D C 1.436 177.706 176.300 -0.051 0.000 1.202 578 D CA -0.096 53.861 54.000 -0.071 0.000 0.828 578 D CB 0.349 41.114 40.800 -0.058 0.000 1.008 578 D HN -0.004 nan 8.370 nan 0.000 0.493 579 A N 0.677 123.453 122.820 -0.074 0.000 1.873 579 A HA -0.136 4.186 4.320 0.004 0.000 0.215 579 A C 1.992 179.637 177.584 0.101 0.000 1.186 579 A CA 0.732 52.758 52.037 -0.018 0.000 0.616 579 A CB -0.297 18.654 19.000 -0.080 0.000 0.823 579 A HN 0.172 nan 8.150 nan 0.000 0.442 580 I N 0.267 120.904 120.570 0.112 0.000 2.118 580 I HA -0.264 3.909 4.170 0.004 0.000 0.241 580 I C 2.476 178.639 176.117 0.078 0.000 1.070 580 I CA 2.058 63.439 61.300 0.136 0.000 1.327 580 I CB -1.384 36.676 38.000 0.100 0.000 1.034 580 I HN 0.607 nan 8.210 nan 0.000 0.405 581 E N 0.890 121.117 120.200 0.045 0.000 2.058 581 E HA -0.223 4.130 4.350 0.004 0.000 0.194 581 E C 2.451 179.073 176.600 0.036 0.000 0.997 581 E CA 1.196 57.614 56.400 0.031 0.000 0.801 581 E CB -0.072 29.637 29.700 0.016 0.000 0.746 581 E HN 0.440 nan 8.360 nan 0.000 0.450 582 L N 0.555 121.805 121.223 0.044 0.000 2.083 582 L HA -0.161 4.182 4.340 0.004 0.000 0.209 582 L C 2.664 179.570 176.870 0.061 0.000 1.083 582 L CA 1.019 55.892 54.840 0.055 0.000 0.752 582 L CB -0.341 41.761 42.059 0.071 0.000 0.899 582 L HN 0.121 nan 8.230 nan 0.000 0.433 583 S N 0.104 115.857 115.700 0.089 0.000 2.400 583 S HA -0.127 4.346 4.470 0.004 0.000 0.232 583 S C 1.573 176.203 174.600 0.049 0.000 1.025 583 S CA 1.191 59.442 58.200 0.086 0.000 0.993 583 S CB -0.249 63.018 63.200 0.112 0.000 0.808 583 S HN 0.479 nan 8.310 nan 0.000 0.478 584 N N 1.190 119.921 118.700 0.051 0.000 2.422 584 N HA 0.046 4.788 4.740 0.004 0.000 0.181 584 N C 0.203 175.777 175.510 0.106 0.000 1.080 584 N CA 0.294 53.392 53.050 0.080 0.000 0.893 584 N CB -0.103 38.413 38.487 0.049 0.000 0.973 584 N HN 0.434 nan 8.380 nan 0.000 0.456 585 D N 0.466 120.858 120.400 -0.013 0.000 2.302 585 D HA -0.007 4.636 4.640 0.004 0.000 0.248 585 D C 1.195 177.198 176.300 -0.494 0.000 1.094 585 D CA -0.166 53.745 54.000 -0.148 0.000 0.897 585 D CB 2.385 43.140 40.800 -0.075 0.000 1.200 585 D HN -0.199 nan 8.370 nan 0.000 0.429 586 V N 4.373 123.771 119.914 -0.860 0.000 2.469 586 V HA -0.209 3.914 4.120 0.004 0.000 0.251 586 V C 1.326 176.930 176.094 -0.818 0.000 1.064 586 V CA 1.718 63.149 62.300 -1.448 0.000 1.066 586 V CB -0.446 30.594 31.823 -1.306 0.000 0.667 586 V HN 0.591 nan 8.190 nan 0.000 0.461 587 F N -0.497 119.351 119.950 -0.170 0.000 2.653 587 F HA 0.339 4.869 4.527 0.004 0.000 0.288 587 F C 2.279 178.154 175.800 0.125 0.000 1.121 587 F CA 0.474 58.508 58.000 0.057 0.000 1.384 587 F CB -0.289 38.720 39.000 0.015 0.000 1.115 587 F HN 0.201 nan 8.300 nan 0.000 0.599 588 G N 0.859 109.755 108.800 0.161 0.000 2.572 588 G HA2 -0.240 3.723 3.960 0.004 0.000 0.216 588 G HA3 -0.240 3.723 3.960 0.004 0.000 0.216 588 G C 1.173 176.138 174.900 0.108 0.000 1.133 588 G CA 0.888 46.079 45.100 0.152 0.000 0.791 588 G HN 0.495 nan 8.290 nan 0.000 0.538 589 N N -0.751 117.927 118.700 -0.035 0.000 2.309 589 N HA -0.126 4.616 4.740 0.004 0.000 0.182 589 N C 1.663 177.130 175.510 -0.071 0.000 1.018 589 N CA 0.914 53.907 53.050 -0.094 0.000 0.876 589 N CB -0.542 37.825 38.487 -0.199 0.000 0.972 589 N HN 0.409 nan 8.380 nan 0.000 0.434 590 Y N 0.125 120.491 120.300 0.111 0.000 2.293 590 Y HA 0.004 4.556 4.550 0.004 0.000 0.291 590 Y C 2.307 178.289 175.900 0.137 0.000 1.137 590 Y CA 0.578 58.750 58.100 0.120 0.000 1.202 590 Y CB -0.171 38.352 38.460 0.105 0.000 0.990 590 Y HN -0.008 nan 8.280 nan 0.000 0.537 591 V N -0.186 119.907 119.914 0.299 0.000 2.453 591 V HA -0.247 3.876 4.120 0.004 0.000 0.247 591 V C 2.122 178.411 176.094 0.326 0.000 1.048 591 V CA 1.158 63.615 62.300 0.261 0.000 1.049 591 V CB -0.463 31.522 31.823 0.270 0.000 0.672 591 V HN 0.340 nan 8.190 nan 0.000 0.457 592 I N 0.088 120.842 120.570 0.307 0.000 2.252 592 I HA -0.232 3.940 4.170 0.004 0.000 0.245 592 I C 2.568 178.904 176.117 0.366 0.000 1.102 592 I CA 1.439 62.944 61.300 0.342 0.000 1.385 592 I CB -1.492 36.687 38.000 0.298 0.000 1.064 592 I HN 0.434 nan 8.210 nan 0.000 0.414 593 Q N 0.541 120.533 119.800 0.320 0.000 2.096 593 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 593 Q C 2.107 178.232 176.000 0.209 0.000 0.982 593 Q CA 1.212 57.204 55.803 0.315 0.000 0.850 593 Q CB -0.152 28.714 28.738 0.214 0.000 0.901 593 Q HN 0.394 nan 8.270 nan 0.000 0.422 594 K N 0.140 120.633 120.400 0.154 0.000 2.211 594 K HA -0.071 4.251 4.320 0.004 0.000 0.203 594 K C 1.712 178.280 176.600 -0.052 0.000 1.050 594 K CA 0.923 57.250 56.287 0.066 0.000 0.945 594 K CB -0.157 32.379 32.500 0.060 0.000 0.732 594 K HN 0.226 nan 8.250 nan 0.000 0.451 595 F N -0.323 119.655 119.950 0.048 0.000 2.325 595 F HA -0.068 4.461 4.527 0.004 0.000 0.299 595 F C 1.897 177.563 175.800 -0.224 0.000 1.090 595 F CA 0.760 58.717 58.000 -0.073 0.000 1.392 595 F CB -0.262 38.705 39.000 -0.055 0.000 1.053 595 F HN -0.072 nan 8.300 nan 0.000 0.521 596 F N 0.009 119.994 119.950 0.058 0.000 2.206 596 F HA -0.139 4.391 4.527 0.004 0.000 0.298 596 F C 2.457 177.934 175.800 -0.539 0.000 1.090 596 F CA 1.292 59.226 58.000 -0.110 0.000 1.323 596 F CB -0.378 38.617 39.000 -0.008 0.000 1.028 596 F HN -0.066 nan 8.300 nan 0.000 0.492 597 E N -0.248 119.581 120.200 -0.618 0.000 2.072 597 E HA -0.138 4.214 4.350 0.004 0.000 0.190 597 E C 1.206 177.262 176.600 -0.908 0.000 0.982 597 E CA 1.206 56.902 56.400 -1.172 0.000 0.803 597 E CB -0.045 29.012 29.700 -1.073 0.000 0.755 597 E HN 0.416 nan 8.360 nan 0.000 0.453 598 F N -0.411 119.408 119.950 -0.218 0.000 2.688 598 F HA 0.339 4.869 4.527 0.004 0.000 0.310 598 F C 0.920 176.649 175.800 -0.119 0.000 1.098 598 F CA -0.362 57.542 58.000 -0.160 0.000 1.228 598 F CB 1.147 40.028 39.000 -0.199 0.000 1.042 598 F HN -0.038 nan 8.300 nan 0.000 0.557 599 G N 0.348 109.158 108.800 0.016 0.000 2.562 599 G HA2 0.391 4.354 3.960 0.004 0.000 0.275 599 G HA3 0.391 4.354 3.960 0.004 0.000 0.275 599 G C -0.121 174.770 174.900 -0.014 0.000 1.196 599 G CA -0.377 44.748 45.100 0.042 0.000 0.908 599 G HN 0.166 nan 8.290 nan 0.000 0.524 600 S N -0.352 115.308 115.700 -0.066 0.000 2.652 600 S HA 0.279 4.752 4.470 0.004 0.000 0.270 600 S C 1.281 175.827 174.600 -0.089 0.000 1.243 600 S CA -0.482 57.677 58.200 -0.069 0.000 0.999 600 S CB 1.944 65.090 63.200 -0.089 0.000 0.973 600 S HN 0.636 nan 8.310 nan 0.000 0.544 601 K N 0.003 120.375 120.400 -0.047 0.000 2.034 601 K HA -0.130 4.193 4.320 0.004 0.000 0.214 601 K C 1.866 178.422 176.600 -0.072 0.000 1.051 601 K CA 1.899 58.166 56.287 -0.032 0.000 0.931 601 K CB -0.423 32.070 32.500 -0.012 0.000 0.715 601 K HN 0.633 nan 8.250 nan 0.000 0.446 602 I N 1.379 121.892 120.570 -0.094 0.000 2.185 602 I HA -0.341 3.832 4.170 0.004 0.000 0.246 602 I C 2.233 178.222 176.117 -0.214 0.000 1.088 602 I CA 1.762 62.991 61.300 -0.119 0.000 1.347 602 I CB -1.214 36.718 38.000 -0.114 0.000 1.041 602 I HN 0.373 nan 8.210 nan 0.000 0.415 603 Q N 0.275 119.850 119.800 -0.374 0.000 2.083 603 Q HA -0.140 4.203 4.340 0.004 0.000 0.198 603 Q C 2.273 178.011 176.000 -0.437 0.000 0.969 603 Q CA 1.141 56.498 55.803 -0.744 0.000 0.838 603 Q CB -0.032 28.022 28.738 -1.140 0.000 0.900 603 Q HN 0.477 nan 8.270 nan 0.000 0.436 604 K N 0.391 120.634 120.400 -0.262 0.000 2.097 604 K HA -0.087 4.236 4.320 0.004 0.000 0.205 604 K C 1.706 178.286 176.600 -0.033 0.000 1.050 604 K CA 1.047 57.248 56.287 -0.144 0.000 0.938 604 K CB -0.013 32.527 32.500 0.067 0.000 0.718 604 K HN 0.149 nan 8.250 nan 0.000 0.442 605 N N 0.377 119.055 118.700 -0.037 0.000 2.166 605 N HA -0.111 4.631 4.740 0.004 0.000 0.186 605 N C 1.709 177.196 175.510 -0.039 0.000 1.019 605 N CA 1.379 54.422 53.050 -0.013 0.000 0.856 605 N CB -0.576 37.901 38.487 -0.016 0.000 0.993 605 N HN 0.109 nan 8.380 nan 0.000 0.426 606 T N 1.694 116.216 114.554 -0.053 0.000 2.777 606 T HA 0.037 4.389 4.350 0.004 0.000 0.266 606 T C 2.083 176.728 174.700 -0.093 0.000 1.040 606 T CA 0.619 62.709 62.100 -0.017 0.000 1.141 606 T CB -0.173 68.765 68.868 0.117 0.000 0.868 606 T HN 0.130 nan 8.240 nan 0.000 0.444 607 L N 0.632 121.754 121.223 -0.168 0.000 2.056 607 L HA -0.066 4.276 4.340 0.004 0.000 0.207 607 L C 2.670 179.116 176.870 -0.706 0.000 1.078 607 L CA 0.820 55.394 54.840 -0.443 0.000 0.749 607 L CB -0.787 40.947 42.059 -0.542 0.000 0.901 607 L HN 0.128 nan 8.230 nan 0.000 0.433 608 V N 0.104 119.835 119.914 -0.305 0.000 2.287 608 V HA -0.312 3.810 4.120 0.004 0.000 0.248 608 V C 1.987 178.018 176.094 -0.106 0.000 1.053 608 V CA 2.038 64.254 62.300 -0.141 0.000 1.027 608 V CB -0.571 31.295 31.823 0.072 0.000 0.646 608 V HN 0.458 nan 8.190 nan 0.000 0.447 609 D N -0.640 119.706 120.400 -0.089 0.000 2.310 609 D HA -0.144 4.499 4.640 0.004 0.000 0.212 609 D C 2.184 178.462 176.300 -0.037 0.000 0.965 609 D CA 0.842 54.820 54.000 -0.037 0.000 0.879 609 D CB -0.170 40.613 40.800 -0.028 0.000 0.921 609 D HN 0.536 nan 8.370 nan 0.000 0.510 610 Q N -1.025 118.705 119.800 -0.116 0.000 2.424 610 Q HA 0.026 4.368 4.340 0.004 0.000 0.204 610 Q C 1.005 177.107 176.000 0.170 0.000 0.933 610 Q CA 0.266 56.048 55.803 -0.034 0.000 0.929 610 Q CB 0.247 28.930 28.738 -0.091 0.000 1.037 610 Q HN 0.239 nan 8.270 nan 0.000 0.511 611 F N 1.107 121.095 119.950 0.063 0.000 2.446 611 F HA 0.134 4.663 4.527 0.005 0.000 0.292 611 F C 0.754 176.571 175.800 0.029 0.000 1.096 611 F CA 0.028 58.061 58.000 0.054 0.000 1.438 611 F CB -0.176 38.871 39.000 0.078 0.000 1.107 611 F HN -0.211 nan 8.300 nan 0.000 0.546 612 K N 0.599 121.119 120.400 0.200 0.000 2.504 612 K HA 0.191 4.513 4.320 0.004 0.000 0.278 612 K C 1.257 177.903 176.600 0.078 0.000 1.025 612 K CA 1.005 57.356 56.287 0.108 0.000 1.093 612 K CB -0.323 32.217 32.500 0.066 0.000 0.873 612 K HN 0.427 nan 8.250 nan 0.000 0.483 613 G N 2.911 111.741 108.800 0.050 0.000 2.199 613 G HA2 -0.257 3.706 3.960 0.004 0.000 0.254 613 G HA3 -0.257 3.706 3.960 0.004 0.000 0.254 613 G C 0.347 175.262 174.900 0.026 0.000 0.982 613 G CA 0.078 45.195 45.100 0.028 0.000 0.632 613 G HN 0.724 nan 8.290 nan 0.000 0.529 614 N N -0.299 118.429 118.700 0.046 0.000 2.170 614 N HA 0.199 4.941 4.740 0.004 0.000 0.222 614 N C 1.945 177.446 175.510 -0.015 0.000 1.218 614 N CA -0.117 52.948 53.050 0.025 0.000 0.889 614 N CB 0.039 38.562 38.487 0.060 0.000 1.083 614 N HN 0.186 nan 8.380 nan 0.000 0.520 615 M N 1.563 121.155 119.600 -0.013 0.000 2.082 615 M HA -0.168 4.315 4.480 0.004 0.000 0.258 615 M C 2.146 178.402 176.300 -0.073 0.000 1.071 615 M CA 1.738 57.007 55.300 -0.052 0.000 1.103 615 M CB -0.676 31.905 32.600 -0.032 0.000 1.307 615 M HN 0.101 nan 8.290 nan 0.000 0.409 616 K N -0.239 120.127 120.400 -0.056 0.000 2.009 616 K HA -0.257 4.065 4.320 0.004 0.000 0.210 616 K C 2.078 178.638 176.600 -0.067 0.000 1.049 616 K CA 2.068 58.319 56.287 -0.060 0.000 0.929 616 K CB -0.227 32.243 32.500 -0.051 0.000 0.714 616 K HN 0.393 nan 8.250 nan 0.000 0.440 617 Q N 0.505 120.270 119.800 -0.059 0.000 2.050 617 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 617 Q C 2.117 178.069 176.000 -0.081 0.000 0.980 617 Q CA 1.719 57.487 55.803 -0.059 0.000 0.840 617 Q CB -0.104 28.609 28.738 -0.042 0.000 0.898 617 Q HN 0.368 nan 8.270 nan 0.000 0.424 618 L N 0.143 121.303 121.223 -0.104 0.000 2.046 618 L HA -0.169 4.173 4.340 0.004 0.000 0.208 618 L C 2.528 179.307 176.870 -0.151 0.000 1.077 618 L CA 1.207 55.956 54.840 -0.151 0.000 0.747 618 L CB -0.374 41.532 42.059 -0.256 0.000 0.896 618 L HN 0.189 nan 8.230 nan 0.000 0.432 619 S N -0.179 115.439 115.700 -0.136 0.000 2.447 619 S HA -0.034 4.438 4.470 0.004 0.000 0.233 619 S C 1.833 176.365 174.600 -0.113 0.000 1.006 619 S CA 0.939 59.065 58.200 -0.125 0.000 0.957 619 S CB -0.094 63.044 63.200 -0.104 0.000 0.773 619 S HN 0.308 nan 8.310 nan 0.000 0.507 620 L N 0.535 121.696 121.223 -0.103 0.000 2.477 620 L HA 0.154 4.496 4.340 0.004 0.000 0.220 620 L C 0.777 177.579 176.870 -0.114 0.000 1.106 620 L CA 0.280 55.061 54.840 -0.097 0.000 0.851 620 L CB -0.099 41.913 42.059 -0.077 0.000 0.994 620 L HN 0.200 nan 8.230 nan 0.000 0.462 621 Q N 0.214 119.941 119.800 -0.121 0.000 2.327 621 Q HA 0.038 4.380 4.340 0.004 0.000 0.254 621 Q C 1.043 176.921 176.000 -0.203 0.000 0.952 621 Q CA -0.128 55.590 55.803 -0.142 0.000 0.884 621 Q CB 1.629 30.304 28.738 -0.105 0.000 1.224 621 Q HN 0.184 nan 8.270 nan 0.000 0.422 622 M N 2.286 121.698 119.600 -0.313 0.000 2.159 622 M HA -0.211 4.272 4.480 0.004 0.000 0.263 622 M C 0.501 176.504 176.300 -0.496 0.000 1.063 622 M CA 1.910 56.926 55.300 -0.473 0.000 1.110 622 M CB 0.176 32.348 32.600 -0.713 0.000 1.374 622 M HN 0.749 nan 8.290 nan 0.000 0.411 623 Y N -1.053 119.169 120.300 -0.131 0.000 2.343 623 Y HA 0.227 4.779 4.550 0.004 0.000 0.294 623 Y C 2.506 178.313 175.900 -0.154 0.000 1.122 623 Y CA 0.356 58.363 58.100 -0.156 0.000 1.173 623 Y CB -0.421 37.944 38.460 -0.158 0.000 1.077 623 Y HN 0.284 nan 8.280 nan 0.000 0.542 624 A N 0.038 122.859 122.820 0.001 0.000 2.070 624 A HA -0.209 4.113 4.320 0.004 0.000 0.220 624 A C 2.174 179.677 177.584 -0.135 0.000 1.159 624 A CA 1.492 53.486 52.037 -0.073 0.000 0.656 624 A CB -1.469 17.472 19.000 -0.098 0.000 0.800 624 A HN 0.762 nan 8.150 nan 0.000 0.453 625 C N -0.962 118.258 119.300 -0.134 0.000 2.432 625 C HA 0.035 4.498 4.460 0.004 0.000 0.280 625 C C 2.484 177.396 174.990 -0.130 0.000 1.353 625 C CA 0.629 59.559 59.018 -0.146 0.000 1.766 625 C CB -1.125 26.528 27.740 -0.146 0.000 1.924 625 C HN 0.518 nan 8.230 nan 0.000 0.509 626 R N 1.324 121.758 120.500 -0.110 0.000 2.115 626 R HA 0.031 4.373 4.340 0.004 0.000 0.230 626 R C 2.278 178.542 176.300 -0.061 0.000 1.111 626 R CA 1.174 57.219 56.100 -0.091 0.000 0.976 626 R CB -1.174 29.069 30.300 -0.094 0.000 0.870 626 R HN 0.575 nan 8.270 nan 0.000 0.445 627 V N 1.483 121.364 119.914 -0.054 0.000 2.379 627 V HA -0.162 3.961 4.120 0.004 0.000 0.245 627 V C 2.407 178.458 176.094 -0.073 0.000 1.044 627 V CA 1.136 63.447 62.300 0.018 0.000 1.036 627 V CB -0.343 31.530 31.823 0.082 0.000 0.664 627 V HN 0.081 nan 8.190 nan 0.000 0.453 628 I N 0.089 120.548 120.570 -0.185 0.000 2.208 628 I HA -0.277 3.895 4.170 0.004 0.000 0.245 628 I C 2.562 178.581 176.117 -0.163 0.000 1.097 628 I CA 1.687 62.849 61.300 -0.230 0.000 1.363 628 I CB -1.285 36.572 38.000 -0.238 0.000 1.051 628 I HN 0.435 nan 8.210 nan 0.000 0.413 629 Q N 0.159 119.887 119.800 -0.120 0.000 2.084 629 Q HA -0.253 4.089 4.340 0.004 0.000 0.202 629 Q C 2.224 178.180 176.000 -0.072 0.000 0.978 629 Q CA 1.704 57.454 55.803 -0.089 0.000 0.844 629 Q CB -0.098 28.599 28.738 -0.068 0.000 0.898 629 Q HN 0.247 nan 8.270 nan 0.000 0.426 630 K N 0.648 121.020 120.400 -0.046 0.000 2.057 630 K HA -0.076 4.246 4.320 0.004 0.000 0.206 630 K C 1.809 178.377 176.600 -0.053 0.000 1.050 630 K CA 1.244 57.552 56.287 0.035 0.000 0.935 630 K CB -0.345 32.220 32.500 0.109 0.000 0.715 630 K HN 0.191 nan 8.250 nan 0.000 0.439 631 A N 0.710 123.309 122.820 -0.369 0.000 1.902 631 A HA -0.126 4.197 4.320 0.004 0.000 0.217 631 A C 2.151 179.547 177.584 -0.314 0.000 1.181 631 A CA 1.577 53.130 52.037 -0.808 0.000 0.623 631 A CB -0.749 17.615 19.000 -1.060 0.000 0.818 631 A HN 0.316 nan 8.150 nan 0.000 0.443 632 L N -0.799 120.311 121.223 -0.188 0.000 2.079 632 L HA -0.233 4.109 4.340 0.004 0.000 0.210 632 L C 2.563 179.365 176.870 -0.114 0.000 1.081 632 L CA 1.698 56.468 54.840 -0.118 0.000 0.752 632 L CB -0.618 41.378 42.059 -0.104 0.000 0.896 632 L HN 0.488 nan 8.230 nan 0.000 0.433 633 E N -0.916 119.206 120.200 -0.129 0.000 2.160 633 E HA -0.221 4.131 4.350 0.004 0.000 0.195 633 E C 1.636 178.014 176.600 -0.371 0.000 0.991 633 E CA 1.450 57.702 56.400 -0.246 0.000 0.810 633 E CB 0.067 29.601 29.700 -0.276 0.000 0.742 633 E HN 0.531 nan 8.360 nan 0.000 0.466 634 Y N -0.471 119.789 120.300 -0.067 0.000 2.444 634 Y HA 0.192 4.744 4.550 0.004 0.000 0.252 634 Y C 1.224 177.144 175.900 0.034 0.000 1.091 634 Y CA -0.475 57.623 58.100 -0.002 0.000 1.276 634 Y CB 0.434 38.932 38.460 0.063 0.000 1.170 634 Y HN -0.021 nan 8.280 nan 0.000 0.517 635 I N -0.873 119.774 120.570 0.128 0.000 3.156 635 I HA 0.305 4.478 4.170 0.004 0.000 0.306 635 I C -0.018 176.138 176.117 0.065 0.000 1.048 635 I CA -1.231 60.144 61.300 0.124 0.000 1.207 635 I CB 0.547 38.615 38.000 0.113 0.000 1.456 635 I HN -0.002 nan 8.210 nan 0.000 0.616 636 D N 1.272 121.710 120.400 0.063 0.000 2.339 636 D HA 0.057 4.700 4.640 0.004 0.000 0.245 636 D C 1.158 177.474 176.300 0.026 0.000 1.115 636 D CA -0.097 53.926 54.000 0.039 0.000 0.917 636 D CB 1.494 42.317 40.800 0.038 0.000 1.192 636 D HN 0.731 nan 8.370 nan 0.000 0.428 637 S N 2.257 117.966 115.700 0.016 0.000 2.392 637 S HA -0.314 4.159 4.470 0.004 0.000 0.232 637 S C 1.330 175.941 174.600 0.018 0.000 1.041 637 S CA 1.101 59.307 58.200 0.010 0.000 1.026 637 S CB -0.583 62.622 63.200 0.008 0.000 0.845 637 S HN 0.546 nan 8.310 nan 0.000 0.465 638 N N 1.616 120.330 118.700 0.023 0.000 2.244 638 N HA -0.023 4.720 4.740 0.004 0.000 0.183 638 N C 1.977 177.506 175.510 0.032 0.000 1.016 638 N CA 1.344 54.409 53.050 0.027 0.000 0.866 638 N CB -0.475 38.027 38.487 0.025 0.000 0.980 638 N HN 0.667 nan 8.380 nan 0.000 0.430 639 Q N 0.436 120.258 119.800 0.037 0.000 2.123 639 Q HA 0.072 4.414 4.340 0.004 0.000 0.199 639 Q C 2.038 178.065 176.000 0.044 0.000 0.966 639 Q CA 0.705 56.537 55.803 0.047 0.000 0.845 639 Q CB 0.094 28.870 28.738 0.063 0.000 0.907 639 Q HN 0.300 nan 8.270 nan 0.000 0.439 640 R N 0.251 120.769 120.500 0.029 0.000 2.097 640 R HA -0.189 4.153 4.340 0.004 0.000 0.236 640 R C 2.252 178.569 176.300 0.029 0.000 1.135 640 R CA 1.597 57.707 56.100 0.016 0.000 0.934 640 R CB -0.491 29.806 30.300 -0.004 0.000 0.846 640 R HN 0.207 nan 8.270 nan 0.000 0.431 641 I N 1.340 121.933 120.570 0.037 0.000 2.286 641 I HA -0.220 3.952 4.170 0.004 0.000 0.248 641 I C 2.129 178.279 176.117 0.055 0.000 1.115 641 I CA 1.578 62.914 61.300 0.061 0.000 1.392 641 I CB -0.346 37.692 38.000 0.063 0.000 1.065 641 I HN 0.200 nan 8.210 nan 0.000 0.418 642 E N 0.210 120.433 120.200 0.040 0.000 2.058 642 E HA -0.235 4.117 4.350 0.004 0.000 0.194 642 E C 2.273 178.888 176.600 0.026 0.000 0.997 642 E CA 1.648 58.065 56.400 0.029 0.000 0.801 642 E CB -0.200 29.520 29.700 0.033 0.000 0.746 642 E HN 0.569 nan 8.360 nan 0.000 0.450 643 L N 0.079 121.326 121.223 0.040 0.000 2.027 643 L HA -0.156 4.187 4.340 0.004 0.000 0.206 643 L C 2.546 179.426 176.870 0.017 0.000 1.074 643 L CA 0.697 55.562 54.840 0.041 0.000 0.745 643 L CB -0.281 41.816 42.059 0.064 0.000 0.898 643 L HN 0.107 nan 8.230 nan 0.000 0.433 644 V N 0.027 119.960 119.914 0.031 0.000 2.490 644 V HA -0.270 3.852 4.120 0.004 0.000 0.250 644 V C 2.390 178.493 176.094 0.016 0.000 1.061 644 V CA 1.285 63.617 62.300 0.054 0.000 1.064 644 V CB -0.342 31.548 31.823 0.111 0.000 0.670 644 V HN 0.330 nan 8.190 nan 0.000 0.461 645 L N -0.105 121.095 121.223 -0.037 0.000 2.263 645 L HA -0.226 4.116 4.340 0.004 0.000 0.216 645 L C 2.394 179.111 176.870 -0.256 0.000 1.111 645 L CA 1.594 56.294 54.840 -0.232 0.000 0.773 645 L CB -0.450 41.525 42.059 -0.140 0.000 0.906 645 L HN 0.424 nan 8.230 nan 0.000 0.439 646 E N -0.637 119.483 120.200 -0.132 0.000 2.418 646 E HA -0.110 4.242 4.350 0.004 0.000 0.197 646 E C 1.575 178.104 176.600 -0.118 0.000 1.026 646 E CA 0.517 56.852 56.400 -0.108 0.000 0.862 646 E CB 0.081 29.748 29.700 -0.054 0.000 0.799 646 E HN 0.546 nan 8.360 nan 0.000 0.518 647 L N 0.490 121.636 121.223 -0.128 0.000 2.667 647 L HA 0.071 4.414 4.340 0.004 0.000 0.232 647 L C 2.095 178.890 176.870 -0.125 0.000 1.138 647 L CA -0.038 54.751 54.840 -0.085 0.000 0.921 647 L CB 0.129 42.179 42.059 -0.014 0.000 1.180 647 L HN 0.079 nan 8.230 nan 0.000 0.487 648 S N -1.223 114.268 115.700 -0.349 0.000 2.440 648 S HA -0.167 4.306 4.470 0.004 0.000 0.238 648 S C 1.100 175.595 174.600 -0.174 0.000 1.010 648 S CA 1.203 59.075 58.200 -0.547 0.000 0.972 648 S CB -0.155 62.492 63.200 -0.922 0.000 0.774 648 S HN 0.438 nan 8.310 nan 0.000 0.501 649 D N 0.278 120.604 120.400 -0.124 0.000 2.440 649 D HA 0.272 4.915 4.640 0.004 0.000 0.216 649 D C 0.065 176.337 176.300 -0.047 0.000 1.150 649 D CA 0.122 54.083 54.000 -0.066 0.000 0.832 649 D CB 0.743 41.501 40.800 -0.069 0.000 0.992 649 D HN 0.415 nan 8.370 nan 0.000 0.502 650 S N -0.322 115.353 115.700 -0.041 0.000 2.937 650 S HA 0.090 4.563 4.470 0.004 0.000 0.252 650 S C 1.830 176.410 174.600 -0.033 0.000 1.022 650 S CA -0.259 57.916 58.200 -0.042 0.000 1.079 650 S CB 1.161 64.332 63.200 -0.048 0.000 1.035 650 S HN -0.035 nan 8.310 nan 0.000 0.594 651 V N 2.057 121.967 119.914 -0.007 0.000 2.255 651 V HA -0.207 3.916 4.120 0.004 0.000 0.247 651 V C 2.239 178.305 176.094 -0.046 0.000 1.051 651 V CA 1.933 64.235 62.300 0.003 0.000 1.018 651 V CB -0.610 31.244 31.823 0.053 0.000 0.641 651 V HN 0.499 nan 8.190 nan 0.000 0.445 652 L N -0.401 120.773 121.223 -0.082 0.000 2.012 652 L HA -0.282 4.060 4.340 0.004 0.000 0.210 652 L C 2.720 179.529 176.870 -0.102 0.000 1.073 652 L CA 2.165 56.928 54.840 -0.128 0.000 0.748 652 L CB -0.602 41.326 42.059 -0.219 0.000 0.891 652 L HN 0.454 nan 8.230 nan 0.000 0.431 653 Q N -0.492 119.258 119.800 -0.083 0.000 2.135 653 Q HA -0.249 4.093 4.340 0.004 0.000 0.204 653 Q C 2.338 178.304 176.000 -0.057 0.000 0.981 653 Q CA 1.502 57.265 55.803 -0.066 0.000 0.856 653 Q CB 0.086 28.790 28.738 -0.057 0.000 0.902 653 Q HN 0.408 nan 8.270 nan 0.000 0.425 654 M N 0.218 119.784 119.600 -0.057 0.000 2.117 654 M HA -0.137 4.345 4.480 0.004 0.000 0.262 654 M C 2.178 178.436 176.300 -0.069 0.000 1.065 654 M CA 1.248 56.512 55.300 -0.060 0.000 1.114 654 M CB -0.745 31.824 32.600 -0.051 0.000 1.361 654 M HN 0.318 nan 8.290 nan 0.000 0.408 655 I N -0.301 120.232 120.570 -0.062 0.000 2.493 655 I HA -0.267 3.906 4.170 0.004 0.000 0.254 655 I C 1.966 178.098 176.117 0.025 0.000 1.160 655 I CA 1.121 62.393 61.300 -0.048 0.000 1.445 655 I CB -0.413 37.555 38.000 -0.054 0.000 1.086 655 I HN 0.343 nan 8.210 nan 0.000 0.433 656 K N 0.197 120.595 120.400 -0.004 0.000 2.361 656 K HA -0.006 4.316 4.320 0.004 0.000 0.196 656 K C 0.328 177.044 176.600 0.194 0.000 1.039 656 K CA 0.093 56.413 56.287 0.056 0.000 1.001 656 K CB -0.053 32.397 32.500 -0.084 0.000 0.795 656 K HN 0.166 nan 8.250 nan 0.000 0.495 657 D N 1.128 121.554 120.400 0.043 0.000 2.350 657 D HA -0.045 4.597 4.640 0.004 0.000 0.249 657 D C 0.991 177.194 176.300 -0.162 0.000 1.119 657 D CA 0.126 54.119 54.000 -0.011 0.000 0.886 657 D CB 1.173 41.939 40.800 -0.057 0.000 1.195 657 D HN -0.022 nan 8.370 nan 0.000 0.437 658 Q N 2.549 122.291 119.800 -0.097 0.000 2.197 658 Q HA -0.230 4.112 4.340 0.004 0.000 0.207 658 Q C 0.692 176.563 176.000 -0.216 0.000 0.984 658 Q CA 1.515 57.179 55.803 -0.231 0.000 0.869 658 Q CB 0.174 28.897 28.738 -0.026 0.000 0.906 658 Q HN 0.521 nan 8.270 nan 0.000 0.426 659 N N -1.293 117.318 118.700 -0.147 0.000 2.439 659 N HA 0.009 4.752 4.740 0.004 0.000 0.176 659 N C 1.599 177.056 175.510 -0.088 0.000 1.029 659 N CA 1.032 54.012 53.050 -0.117 0.000 0.886 659 N CB -0.288 38.113 38.487 -0.142 0.000 1.057 659 N HN 0.281 nan 8.380 nan 0.000 0.437 660 G N 1.745 110.476 108.800 -0.114 0.000 2.471 660 G HA2 -0.248 3.714 3.960 0.004 0.000 0.219 660 G HA3 -0.248 3.714 3.960 0.004 0.000 0.219 660 G C 1.388 176.215 174.900 -0.121 0.000 1.125 660 G CA 0.945 45.984 45.100 -0.102 0.000 0.775 660 G HN 0.564 nan 8.290 nan 0.000 0.548 661 N N -0.769 117.809 118.700 -0.203 0.000 2.309 661 N HA -0.122 4.620 4.740 0.004 0.000 0.182 661 N C 1.787 177.132 175.510 -0.275 0.000 1.018 661 N CA 1.170 54.060 53.050 -0.267 0.000 0.876 661 N CB -0.535 37.701 38.487 -0.419 0.000 0.972 661 N HN 0.396 nan 8.380 nan 0.000 0.434 662 H N -0.479 118.462 119.070 -0.215 0.000 2.428 662 H HA 0.069 4.628 4.556 0.004 0.000 0.296 662 H C 1.882 177.123 175.328 -0.145 0.000 1.062 662 H CA 1.263 57.209 56.048 -0.170 0.000 1.350 662 H CB 0.280 29.943 29.762 -0.165 0.000 1.403 662 H HN 0.157 nan 8.280 nan 0.000 0.533 663 V N 1.488 121.390 119.914 -0.020 0.000 2.307 663 V HA -0.213 3.910 4.120 0.004 0.000 0.245 663 V C 2.620 178.666 176.094 -0.079 0.000 1.045 663 V CA 1.007 63.271 62.300 -0.060 0.000 1.024 663 V CB -0.363 31.417 31.823 -0.072 0.000 0.651 663 V HN 0.261 nan 8.190 nan 0.000 0.449 664 I N 0.153 120.671 120.570 -0.088 0.000 2.118 664 I HA -0.313 3.860 4.170 0.004 0.000 0.241 664 I C 2.635 178.672 176.117 -0.134 0.000 1.070 664 I CA 1.788 63.031 61.300 -0.096 0.000 1.327 664 I CB -1.441 36.502 38.000 -0.095 0.000 1.034 664 I HN 0.434 nan 8.210 nan 0.000 0.405 665 Q N 0.181 119.890 119.800 -0.152 0.000 2.061 665 Q HA -0.277 4.066 4.340 0.004 0.000 0.204 665 Q C 2.256 178.137 176.000 -0.198 0.000 0.984 665 Q CA 2.064 57.758 55.803 -0.180 0.000 0.846 665 Q CB -0.181 28.450 28.738 -0.178 0.000 0.902 665 Q HN 0.277 nan 8.270 nan 0.000 0.421 666 K N 0.765 121.078 120.400 -0.145 0.000 2.057 666 K HA -0.113 4.210 4.320 0.004 0.000 0.207 666 K C 1.823 178.319 176.600 -0.173 0.000 1.049 666 K CA 1.398 57.599 56.287 -0.145 0.000 0.931 666 K CB -0.488 31.954 32.500 -0.096 0.000 0.714 666 K HN 0.193 nan 8.250 nan 0.000 0.440 667 A N 0.826 123.558 122.820 -0.146 0.000 1.892 667 A HA -0.161 4.161 4.320 0.004 0.000 0.218 667 A C 2.255 179.715 177.584 -0.206 0.000 1.188 667 A CA 1.982 53.938 52.037 -0.136 0.000 0.631 667 A CB -0.796 18.154 19.000 -0.083 0.000 0.822 667 A HN 0.374 nan 8.150 nan 0.000 0.447 668 I N -0.523 119.885 120.570 -0.269 0.000 2.286 668 I HA -0.265 3.908 4.170 0.004 0.000 0.248 668 I C 2.386 178.081 176.117 -0.703 0.000 1.115 668 I CA 1.684 62.748 61.300 -0.394 0.000 1.392 668 I CB -0.405 37.375 38.000 -0.367 0.000 1.065 668 I HN 0.425 nan 8.210 nan 0.000 0.418 669 E N -0.043 119.739 120.200 -0.696 0.000 2.208 669 E HA -0.152 4.200 4.350 0.004 0.000 0.193 669 E C 2.018 178.396 176.600 -0.370 0.000 0.988 669 E CA 1.712 57.627 56.400 -0.808 0.000 0.828 669 E CB 0.002 29.445 29.700 -0.428 0.000 0.763 669 E HN 0.589 nan 8.360 nan 0.000 0.478 670 T N -1.922 112.483 114.554 -0.249 0.000 3.014 670 T HA 0.235 4.588 4.350 0.004 0.000 0.250 670 T C 0.694 175.339 174.700 -0.092 0.000 1.060 670 T CA -0.141 61.879 62.100 -0.133 0.000 1.040 670 T CB 0.191 68.988 68.868 -0.118 0.000 0.971 670 T HN -0.109 nan 8.240 nan 0.000 0.497 671 I N 2.056 122.559 120.570 -0.112 0.000 2.509 671 I HA 0.441 4.613 4.170 0.004 0.000 0.293 671 I C -2.777 173.309 176.117 -0.052 0.000 1.020 671 I CA -3.129 58.132 61.300 -0.064 0.000 1.088 671 I CB 2.266 40.233 38.000 -0.055 0.000 1.267 671 I HN -0.172 nan 8.210 nan 0.000 0.430 672 P HA 0.057 nan 4.420 nan 0.000 0.263 672 P C 0.769 178.059 177.300 -0.016 0.000 1.195 672 P CA -0.070 63.037 63.100 0.011 0.000 0.762 672 P CB 0.660 32.370 31.700 0.016 0.000 0.799 673 I N 4.533 125.100 120.570 -0.005 0.000 2.315 673 I HA -0.290 3.882 4.170 0.004 0.000 0.251 673 I C 1.974 178.056 176.117 -0.059 0.000 1.125 673 I CA 1.584 62.856 61.300 -0.046 0.000 1.392 673 I CB -0.557 37.438 38.000 -0.007 0.000 1.065 673 I HN 0.475 nan 8.210 nan 0.000 0.424 674 E N 0.309 120.496 120.200 -0.023 0.000 2.219 674 E HA -0.294 4.059 4.350 0.004 0.000 0.198 674 E C 1.708 178.297 176.600 -0.019 0.000 0.998 674 E CA 1.474 57.864 56.400 -0.016 0.000 0.818 674 E CB -0.575 29.126 29.700 0.002 0.000 0.741 674 E HN 0.532 nan 8.360 nan 0.000 0.477 675 K N 0.326 120.712 120.400 -0.022 0.000 2.444 675 K HA 0.171 4.493 4.320 0.004 0.000 0.193 675 K C 0.664 177.247 176.600 -0.028 0.000 1.024 675 K CA 0.203 56.493 56.287 0.005 0.000 1.077 675 K CB 0.344 32.856 32.500 0.021 0.000 0.833 675 K HN 0.173 nan 8.250 nan 0.000 0.517 676 L N 1.149 122.261 121.223 -0.185 0.000 2.999 676 L HA 0.202 4.545 4.340 0.004 0.000 0.263 676 L C -2.036 174.461 176.870 -0.622 0.000 1.320 676 L CA -1.215 53.282 54.840 -0.572 0.000 0.913 676 L CB 0.785 42.546 42.059 -0.497 0.000 1.296 676 L HN -0.102 nan 8.230 nan 0.000 0.546 677 P HA -0.174 nan 4.420 nan 0.000 0.218 677 P C 1.475 178.680 177.300 -0.157 0.000 1.149 677 P CA 1.127 64.135 63.100 -0.153 0.000 0.817 677 P CB -0.013 31.689 31.700 0.003 0.000 0.785 678 F N -2.026 117.920 119.950 -0.006 0.000 2.546 678 F HA 0.038 4.567 4.527 0.004 0.000 0.298 678 F C 1.824 177.615 175.800 -0.015 0.000 1.120 678 F CA 0.307 58.301 58.000 -0.010 0.000 1.456 678 F CB -1.622 37.370 39.000 -0.015 0.000 1.088 678 F HN -0.163 nan 8.300 nan 0.000 0.572 679 I N 0.072 120.426 120.570 -0.360 0.000 2.141 679 I HA -0.197 3.976 4.170 0.004 0.000 0.236 679 I C 2.395 178.470 176.117 -0.070 0.000 1.071 679 I CA 0.980 62.172 61.300 -0.180 0.000 1.345 679 I CB -0.496 37.337 38.000 -0.278 0.000 1.066 679 I HN 0.209 nan 8.210 nan 0.000 0.406 680 L N 1.052 122.226 121.223 -0.082 0.000 2.083 680 L HA -0.194 4.148 4.340 0.004 0.000 0.209 680 L C 2.819 179.699 176.870 0.016 0.000 1.083 680 L CA 2.132 56.959 54.840 -0.022 0.000 0.752 680 L CB -0.668 41.377 42.059 -0.022 0.000 0.899 680 L HN 0.357 nan 8.230 nan 0.000 0.433 681 S N -2.423 113.289 115.700 0.019 0.000 2.419 681 S HA -0.157 4.316 4.470 0.004 0.000 0.235 681 S C 1.885 176.526 174.600 0.068 0.000 1.019 681 S CA 1.471 59.700 58.200 0.048 0.000 0.982 681 S CB -0.586 62.650 63.200 0.059 0.000 0.789 681 S HN 0.462 nan 8.310 nan 0.000 0.490 682 S N 0.684 116.423 115.700 0.065 0.000 2.528 682 S HA 0.317 4.790 4.470 0.004 0.000 0.219 682 S C 1.234 175.870 174.600 0.060 0.000 0.985 682 S CA 0.184 58.419 58.200 0.057 0.000 0.914 682 S CB -0.113 63.115 63.200 0.046 0.000 0.776 682 S HN 0.332 nan 8.310 nan 0.000 0.526 683 L N 1.652 122.924 121.223 0.082 0.000 2.463 683 L HA 0.160 4.503 4.340 0.004 0.000 0.219 683 L C 1.338 178.345 176.870 0.228 0.000 1.088 683 L CA 0.584 55.502 54.840 0.129 0.000 0.849 683 L CB -0.921 41.179 42.059 0.068 0.000 1.012 683 L HN 0.266 nan 8.230 nan 0.000 0.468 684 T N -1.717 112.930 114.554 0.155 0.000 2.908 684 T HA 0.374 4.727 4.350 0.004 0.000 0.301 684 T C 1.324 176.061 174.700 0.061 0.000 1.019 684 T CA 0.345 62.507 62.100 0.102 0.000 1.152 684 T CB 0.797 69.705 68.868 0.066 0.000 0.966 684 T HN 0.531 nan 8.240 nan 0.000 0.540 685 G N 2.710 111.498 108.800 -0.019 0.000 2.258 685 G HA2 -0.242 3.721 3.960 0.004 0.000 0.233 685 G HA3 -0.242 3.721 3.960 0.004 0.000 0.233 685 G C 0.666 175.375 174.900 -0.318 0.000 1.006 685 G CA 0.295 45.274 45.100 -0.202 0.000 0.620 685 G HN 0.860 nan 8.290 nan 0.000 0.511 686 H N 0.032 119.129 119.070 0.045 0.000 2.652 686 H HA 0.367 4.926 4.556 0.004 0.000 0.274 686 H C 2.559 177.944 175.328 0.095 0.000 1.021 686 H CA 0.309 56.390 56.048 0.055 0.000 1.187 686 H CB 0.460 30.236 29.762 0.024 0.000 1.505 686 H HN 0.442 nan 8.280 nan 0.000 0.530 687 I N 0.611 121.286 120.570 0.175 0.000 2.226 687 I HA -0.330 3.842 4.170 0.004 0.000 0.245 687 I C 2.532 178.727 176.117 0.129 0.000 1.100 687 I CA 1.408 62.792 61.300 0.140 0.000 1.374 687 I CB -0.311 37.766 38.000 0.127 0.000 1.057 687 I HN 0.149 nan 8.210 nan 0.000 0.413 688 Y N 1.066 121.399 120.300 0.056 0.000 2.133 688 Y HA -0.333 4.219 4.550 0.004 0.000 0.287 688 Y C 2.847 178.748 175.900 0.002 0.000 1.134 688 Y CA 2.048 60.150 58.100 0.003 0.000 1.133 688 Y CB -0.719 37.655 38.460 -0.143 0.000 0.987 688 Y HN 0.183 nan 8.280 nan 0.000 0.502 689 H N 0.511 119.508 119.070 -0.121 0.000 2.289 689 H HA -0.233 4.326 4.556 0.004 0.000 0.294 689 H C 2.143 177.363 175.328 -0.181 0.000 1.095 689 H CA 2.572 58.519 56.048 -0.168 0.000 1.256 689 H CB -0.459 29.298 29.762 -0.008 0.000 1.359 689 H HN 0.463 nan 8.280 nan 0.000 0.487 690 L N 0.229 121.401 121.223 -0.085 0.000 2.127 690 L HA -0.154 4.189 4.340 0.004 0.000 0.211 690 L C 2.733 179.511 176.870 -0.153 0.000 1.089 690 L CA 1.219 55.990 54.840 -0.115 0.000 0.757 690 L CB -0.305 41.752 42.059 -0.002 0.000 0.899 690 L HN 0.206 nan 8.230 nan 0.000 0.434 691 S N -1.146 114.444 115.700 -0.183 0.000 2.515 691 S HA -0.087 4.385 4.470 0.004 0.000 0.231 691 S C 1.722 176.205 174.600 -0.194 0.000 0.987 691 S CA 1.426 59.534 58.200 -0.154 0.000 0.936 691 S CB -0.189 62.949 63.200 -0.103 0.000 0.766 691 S HN 0.622 nan 8.310 nan 0.000 0.528 692 T N -1.532 112.830 114.554 -0.321 0.000 3.054 692 T HA 0.165 4.517 4.350 0.004 0.000 0.255 692 T C 0.306 174.949 174.700 -0.094 0.000 1.035 692 T CA -0.361 61.609 62.100 -0.217 0.000 0.941 692 T CB -0.086 68.561 68.868 -0.368 0.000 1.026 692 T HN 0.419 nan 8.240 nan 0.000 0.533 693 H N 1.033 119.896 119.070 -0.346 0.000 2.505 693 H HA 0.416 4.975 4.556 0.005 0.000 0.351 693 H C 1.149 176.037 175.328 -0.733 0.000 1.151 693 H CA -0.059 55.715 56.048 -0.457 0.000 1.339 693 H CB 2.076 31.556 29.762 -0.469 0.000 1.483 693 H HN 0.110 nan 8.280 nan 0.000 0.558 694 S N 2.492 117.070 115.700 -1.870 0.000 2.370 694 S HA -0.157 4.315 4.470 0.004 0.000 0.226 694 S C 1.498 175.546 174.600 -0.920 0.000 1.033 694 S CA 1.374 58.438 58.200 -1.894 0.000 1.011 694 S CB -0.210 61.974 63.200 -1.692 0.000 0.852 694 S HN 0.693 nan 8.310 nan 0.000 0.457 695 Y N 0.144 120.140 120.300 -0.507 0.000 2.389 695 Y HA 0.236 4.789 4.550 0.004 0.000 0.292 695 Y C 2.828 178.672 175.900 -0.094 0.000 1.117 695 Y CA -0.034 57.956 58.100 -0.182 0.000 1.195 695 Y CB -0.703 37.740 38.460 -0.027 0.000 1.076 695 Y HN 0.374 nan 8.280 nan 0.000 0.548 696 G N 0.331 109.251 108.800 0.199 0.000 2.462 696 G HA2 -0.318 3.644 3.960 0.004 0.000 0.220 696 G HA3 -0.318 3.644 3.960 0.004 0.000 0.220 696 G C 1.628 176.499 174.900 -0.048 0.000 1.121 696 G CA 1.331 46.451 45.100 0.034 0.000 0.758 696 G HN 0.622 nan 8.290 nan 0.000 0.559 697 C N -0.403 118.838 119.300 -0.098 0.000 2.464 697 C HA 0.320 4.783 4.460 0.004 0.000 0.278 697 C C 2.678 177.609 174.990 -0.098 0.000 1.375 697 C CA 0.034 59.002 59.018 -0.084 0.000 1.761 697 C CB -0.559 27.147 27.740 -0.055 0.000 1.944 697 C HN 0.252 nan 8.230 nan 0.000 0.509 698 R N 1.666 122.093 120.500 -0.122 0.000 2.062 698 R HA 0.001 4.343 4.340 0.004 0.000 0.231 698 R C 2.387 178.607 176.300 -0.134 0.000 1.136 698 R CA 1.405 57.420 56.100 -0.141 0.000 0.948 698 R CB -1.301 28.902 30.300 -0.161 0.000 0.845 698 R HN 0.545 nan 8.270 nan 0.000 0.430 699 V N 2.046 121.892 119.914 -0.112 0.000 2.287 699 V HA -0.242 3.880 4.120 0.004 0.000 0.248 699 V C 2.507 178.547 176.094 -0.089 0.000 1.053 699 V CA 1.515 63.753 62.300 -0.104 0.000 1.027 699 V CB -0.478 31.296 31.823 -0.083 0.000 0.646 699 V HN 0.121 nan 8.190 nan 0.000 0.447 700 I N 0.035 120.562 120.570 -0.073 0.000 2.151 700 I HA -0.307 3.866 4.170 0.004 0.000 0.243 700 I C 2.631 178.688 176.117 -0.100 0.000 1.080 700 I CA 1.696 62.963 61.300 -0.055 0.000 1.339 700 I CB -1.481 36.502 38.000 -0.029 0.000 1.039 700 I HN 0.460 nan 8.210 nan 0.000 0.409 701 Q N -0.264 119.435 119.800 -0.169 0.000 2.135 701 Q HA -0.204 4.138 4.340 0.004 0.000 0.204 701 Q C 2.367 178.171 176.000 -0.326 0.000 0.981 701 Q CA 1.222 56.805 55.803 -0.366 0.000 0.856 701 Q CB -0.121 28.395 28.738 -0.371 0.000 0.902 701 Q HN 0.406 nan 8.270 nan 0.000 0.425 702 R N 0.416 120.825 120.500 -0.152 0.000 2.073 702 R HA -0.017 4.326 4.340 0.004 0.000 0.229 702 R C 2.291 178.627 176.300 0.060 0.000 1.120 702 R CA 0.831 56.921 56.100 -0.016 0.000 0.967 702 R CB -0.623 29.625 30.300 -0.086 0.000 0.862 702 R HN 0.320 nan 8.270 nan 0.000 0.436 703 L N 0.644 121.859 121.223 -0.012 0.000 2.046 703 L HA -0.175 4.167 4.340 0.004 0.000 0.208 703 L C 2.472 179.377 176.870 0.058 0.000 1.077 703 L CA 1.162 56.013 54.840 0.018 0.000 0.747 703 L CB -0.492 41.560 42.059 -0.012 0.000 0.896 703 L HN 0.121 nan 8.230 nan 0.000 0.432 704 L N -0.523 120.720 121.223 0.034 0.000 2.017 704 L HA -0.228 4.115 4.340 0.004 0.000 0.208 704 L C 2.677 179.630 176.870 0.137 0.000 1.073 704 L CA 1.408 56.307 54.840 0.098 0.000 0.745 704 L CB -0.552 41.602 42.059 0.158 0.000 0.894 704 L HN 0.341 nan 8.230 nan 0.000 0.432 705 E N 0.225 120.482 120.200 0.095 0.000 2.077 705 E HA -0.228 4.124 4.350 0.004 0.000 0.193 705 E C 1.850 178.396 176.600 -0.090 0.000 0.989 705 E CA 1.595 58.035 56.400 0.067 0.000 0.800 705 E CB 0.015 29.714 29.700 -0.002 0.000 0.746 705 E HN 0.434 nan 8.360 nan 0.000 0.452 706 F N 0.109 120.053 119.950 -0.010 0.000 2.721 706 F HA 0.283 4.812 4.527 0.004 0.000 0.301 706 F C 1.194 176.982 175.800 -0.019 0.000 1.096 706 F CA 0.232 58.219 58.000 -0.021 0.000 1.308 706 F CB 0.627 39.600 39.000 -0.044 0.000 1.086 706 F HN -0.052 nan 8.300 nan 0.000 0.587 707 G N 0.248 109.127 108.800 0.132 0.000 2.539 707 G HA2 0.347 4.309 3.960 0.004 0.000 0.258 707 G HA3 0.347 4.309 3.960 0.004 0.000 0.258 707 G C 0.030 174.960 174.900 0.050 0.000 1.202 707 G CA -0.317 44.828 45.100 0.076 0.000 0.851 707 G HN 0.198 nan 8.290 nan 0.000 0.556 708 S N 0.039 115.761 115.700 0.035 0.000 2.589 708 S HA 0.087 4.560 4.470 0.004 0.000 0.265 708 S C 1.842 176.459 174.600 0.029 0.000 1.342 708 S CA 0.460 58.676 58.200 0.027 0.000 1.005 708 S CB 1.317 64.529 63.200 0.020 0.000 0.909 708 S HN 0.885 nan 8.310 nan 0.000 0.555 709 S N 0.812 116.528 115.700 0.027 0.000 2.402 709 S HA -0.182 4.291 4.470 0.004 0.000 0.233 709 S C 1.485 176.101 174.600 0.026 0.000 1.030 709 S CA 1.855 60.072 58.200 0.028 0.000 1.003 709 S CB -0.825 62.389 63.200 0.024 0.000 0.813 709 S HN 0.791 nan 8.310 nan 0.000 0.477 710 E N 1.431 121.645 120.200 0.023 0.000 2.072 710 E HA -0.030 4.323 4.350 0.004 0.000 0.190 710 E C 1.889 178.504 176.600 0.024 0.000 0.982 710 E CA 1.263 57.675 56.400 0.021 0.000 0.803 710 E CB -0.412 29.298 29.700 0.017 0.000 0.755 710 E HN 0.514 nan 8.360 nan 0.000 0.453 711 D N 0.935 121.349 120.400 0.024 0.000 2.104 711 D HA -0.184 4.458 4.640 0.004 0.000 0.194 711 D C 1.919 178.241 176.300 0.036 0.000 0.994 711 D CA 1.167 55.182 54.000 0.025 0.000 0.830 711 D CB -0.286 40.526 40.800 0.020 0.000 0.959 711 D HN 0.303 nan 8.370 nan 0.000 0.452 712 Q N 0.382 120.208 119.800 0.043 0.000 2.135 712 Q HA -0.179 4.164 4.340 0.004 0.000 0.204 712 Q C 2.146 178.177 176.000 0.051 0.000 0.981 712 Q CA 1.099 56.935 55.803 0.055 0.000 0.856 712 Q CB -0.104 28.669 28.738 0.059 0.000 0.902 712 Q HN 0.435 nan 8.270 nan 0.000 0.425 713 E N 0.430 120.654 120.200 0.040 0.000 2.051 713 E HA -0.198 4.154 4.350 0.004 0.000 0.192 713 E C 2.104 178.728 176.600 0.041 0.000 0.991 713 E CA 1.262 57.684 56.400 0.036 0.000 0.799 713 E CB -0.067 29.650 29.700 0.027 0.000 0.748 713 E HN 0.197 nan 8.360 nan 0.000 0.449 714 S N -0.177 115.546 115.700 0.039 0.000 2.400 714 S HA -0.128 4.344 4.470 0.004 0.000 0.232 714 S C 1.923 176.557 174.600 0.057 0.000 1.025 714 S CA 1.056 59.282 58.200 0.043 0.000 0.993 714 S CB -0.241 62.981 63.200 0.037 0.000 0.808 714 S HN 0.346 nan 8.310 nan 0.000 0.478 715 I N 0.498 121.104 120.570 0.061 0.000 2.400 715 I HA -0.021 4.151 4.170 0.004 0.000 0.248 715 I C 2.021 178.193 176.117 0.091 0.000 1.109 715 I CA 0.763 62.108 61.300 0.075 0.000 1.425 715 I CB -0.177 37.865 38.000 0.069 0.000 1.094 715 I HN 0.279 nan 8.210 nan 0.000 0.425 716 L N 0.527 121.799 121.223 0.081 0.000 2.291 716 L HA -0.130 4.212 4.340 0.004 0.000 0.214 716 L C 2.010 178.928 176.870 0.080 0.000 1.120 716 L CA 0.737 55.627 54.840 0.084 0.000 0.799 716 L CB -0.625 41.474 42.059 0.067 0.000 0.925 716 L HN 0.289 nan 8.230 nan 0.000 0.446 717 N N 0.318 119.059 118.700 0.069 0.000 2.244 717 N HA -0.151 4.592 4.740 0.004 0.000 0.183 717 N C 1.498 177.058 175.510 0.084 0.000 1.016 717 N CA 1.026 54.111 53.050 0.058 0.000 0.866 717 N CB -0.009 38.505 38.487 0.045 0.000 0.980 717 N HN 0.401 nan 8.380 nan 0.000 0.430 718 E N -0.142 120.132 120.200 0.123 0.000 2.502 718 E HA 0.069 4.422 4.350 0.004 0.000 0.194 718 E C 1.115 177.897 176.600 0.304 0.000 1.062 718 E CA 0.238 56.752 56.400 0.190 0.000 0.867 718 E CB 0.288 30.091 29.700 0.172 0.000 0.888 718 E HN 0.378 nan 8.360 nan 0.000 0.510 719 L N 0.103 121.472 121.223 0.244 0.000 2.642 719 L HA 0.080 4.422 4.340 0.004 0.000 0.233 719 L C 2.055 179.050 176.870 0.208 0.000 1.077 719 L CA 0.160 55.189 54.840 0.315 0.000 0.879 719 L CB -0.005 42.197 42.059 0.238 0.000 1.151 719 L HN -0.004 nan 8.230 nan 0.000 0.495 720 K N -0.748 119.703 120.400 0.086 0.000 2.574 720 K HA -0.062 4.261 4.320 0.004 0.000 0.193 720 K C 0.265 176.800 176.600 -0.109 0.000 1.035 720 K CA 0.972 57.264 56.287 0.007 0.000 0.982 720 K CB -0.014 32.487 32.500 0.002 0.000 0.795 720 K HN 0.116 nan 8.250 nan 0.000 0.491 721 D N -0.197 120.030 120.400 -0.289 0.000 2.369 721 D HA 0.089 4.732 4.640 0.004 0.000 0.211 721 D C -0.338 175.468 176.300 -0.824 0.000 1.077 721 D CA 0.209 53.827 54.000 -0.636 0.000 0.842 721 D CB 0.281 40.523 40.800 -0.930 0.000 0.947 721 D HN 0.260 nan 8.370 nan 0.000 0.509 722 F N -0.317 119.686 119.950 0.089 0.000 2.817 722 F HA 0.351 4.880 4.527 0.004 0.000 0.319 722 F C 1.648 177.549 175.800 0.167 0.000 1.136 722 F CA -0.550 57.567 58.000 0.195 0.000 1.177 722 F CB -0.143 38.921 39.000 0.107 0.000 1.088 722 F HN -0.167 nan 8.300 nan 0.000 0.520 723 I N 1.399 122.066 120.570 0.161 0.000 2.248 723 I HA -0.216 3.956 4.170 0.004 0.000 0.248 723 I C -0.473 175.661 176.117 0.028 0.000 1.107 723 I CA 1.448 62.807 61.300 0.098 0.000 1.373 723 I CB -1.238 36.787 38.000 0.041 0.000 1.055 723 I HN 0.023 nan 8.210 nan 0.000 0.418 724 P HA -0.181 nan 4.420 nan 0.000 0.215 724 P C 1.312 178.508 177.300 -0.173 0.000 1.153 724 P CA 1.721 64.729 63.100 -0.154 0.000 0.853 724 P CB -0.109 31.401 31.700 -0.316 0.000 0.788 725 Y N -1.105 119.277 120.300 0.137 0.000 2.220 725 Y HA -0.073 4.479 4.550 0.004 0.000 0.291 725 Y C 2.370 178.327 175.900 0.094 0.000 1.129 725 Y CA 0.570 58.754 58.100 0.140 0.000 1.161 725 Y CB -1.397 37.192 38.460 0.215 0.000 0.997 725 Y HN -0.191 nan 8.280 nan 0.000 0.522 726 L N -0.154 121.241 121.223 0.286 0.000 2.042 726 L HA -0.241 4.101 4.340 0.004 0.000 0.210 726 L C 2.218 179.063 176.870 -0.042 0.000 1.076 726 L CA 1.348 56.270 54.840 0.136 0.000 0.749 726 L CB -0.613 41.551 42.059 0.175 0.000 0.893 726 L HN 0.278 nan 8.230 nan 0.000 0.432 727 I N -0.606 119.893 120.570 -0.120 0.000 2.335 727 I HA -0.296 3.877 4.170 0.004 0.000 0.251 727 I C 1.985 177.862 176.117 -0.400 0.000 1.129 727 I CA 1.417 62.539 61.300 -0.296 0.000 1.402 727 I CB -0.183 37.533 38.000 -0.473 0.000 1.069 727 I HN 0.430 nan 8.210 nan 0.000 0.424 728 Q N -0.551 119.047 119.800 -0.336 0.000 2.282 728 Q HA 0.068 4.411 4.340 0.004 0.000 0.206 728 Q C 0.075 175.985 176.000 -0.150 0.000 0.878 728 Q CA -0.186 55.370 55.803 -0.410 0.000 0.944 728 Q CB 0.401 28.968 28.738 -0.285 0.000 1.100 728 Q HN 0.310 nan 8.270 nan 0.000 0.509 729 D N 0.955 121.244 120.400 -0.185 0.000 2.341 729 D HA -0.047 4.596 4.640 0.004 0.000 0.245 729 D C 1.072 176.950 176.300 -0.703 0.000 1.106 729 D CA 0.014 53.840 54.000 -0.290 0.000 0.905 729 D CB 1.020 41.718 40.800 -0.170 0.000 1.202 729 D HN 0.094 nan 8.370 nan 0.000 0.426 730 Q N 1.633 120.739 119.800 -1.155 0.000 2.364 730 Q HA -0.169 4.173 4.340 0.004 0.000 0.207 730 Q C 0.556 175.972 176.000 -0.974 0.000 0.970 730 Q CA 1.415 56.160 55.803 -1.762 0.000 0.888 730 Q CB -0.102 27.636 28.738 -1.667 0.000 0.951 730 Q HN 0.695 nan 8.270 nan 0.000 0.469 731 Y N -0.344 119.768 120.300 -0.313 0.000 2.664 731 Y HA 0.336 4.889 4.550 0.005 0.000 0.278 731 Y C 2.603 178.481 175.900 -0.036 0.000 1.130 731 Y CA -0.262 57.791 58.100 -0.078 0.000 1.260 731 Y CB -0.048 38.315 38.460 -0.162 0.000 1.369 731 Y HN 0.174 nan 8.280 nan 0.000 0.499 732 G N 1.536 110.338 108.800 0.003 0.000 2.475 732 G HA2 -0.384 3.579 3.960 0.004 0.000 0.220 732 G HA3 -0.384 3.579 3.960 0.004 0.000 0.220 732 G C 1.198 176.078 174.900 -0.032 0.000 1.125 732 G CA 1.577 46.667 45.100 -0.017 0.000 0.755 732 G HN 0.627 nan 8.290 nan 0.000 0.565 733 N N -0.815 117.796 118.700 -0.149 0.000 2.364 733 N HA -0.154 4.589 4.740 0.004 0.000 0.183 733 N C 1.757 177.152 175.510 -0.191 0.000 1.022 733 N CA 1.271 54.191 53.050 -0.218 0.000 0.883 733 N CB -0.562 37.722 38.487 -0.338 0.000 0.965 733 N HN 0.485 nan 8.380 nan 0.000 0.438 734 Y N 0.085 120.377 120.300 -0.015 0.000 2.263 734 Y HA -0.001 4.552 4.550 0.004 0.000 0.292 734 Y C 2.375 178.308 175.900 0.056 0.000 1.130 734 Y CA 0.759 58.875 58.100 0.026 0.000 1.179 734 Y CB -0.106 38.370 38.460 0.026 0.000 0.998 734 Y HN -0.016 nan 8.280 nan 0.000 0.532 735 V N -0.093 119.932 119.914 0.184 0.000 2.407 735 V HA -0.297 3.826 4.120 0.004 0.000 0.248 735 V C 2.120 178.307 176.094 0.156 0.000 1.055 735 V CA 1.243 63.635 62.300 0.153 0.000 1.049 735 V CB -0.554 31.328 31.823 0.099 0.000 0.662 735 V HN 0.357 nan 8.190 nan 0.000 0.455 736 I N 0.030 120.653 120.570 0.089 0.000 2.226 736 I HA -0.233 3.939 4.170 0.004 0.000 0.245 736 I C 2.604 178.759 176.117 0.064 0.000 1.100 736 I CA 1.542 62.876 61.300 0.056 0.000 1.374 736 I CB -1.380 36.616 38.000 -0.008 0.000 1.057 736 I HN 0.435 nan 8.210 nan 0.000 0.413 737 Q N -0.599 119.244 119.800 0.072 0.000 2.124 737 Q HA -0.257 4.086 4.340 0.004 0.000 0.202 737 Q C 2.282 178.340 176.000 0.097 0.000 0.977 737 Q CA 1.761 57.616 55.803 0.086 0.000 0.850 737 Q CB -0.408 28.390 28.738 0.100 0.000 0.901 737 Q HN 0.539 nan 8.270 nan 0.000 0.429 738 Y N 0.857 121.179 120.300 0.036 0.000 2.200 738 Y HA -0.218 4.334 4.550 0.004 0.000 0.290 738 Y C 2.027 177.917 175.900 -0.016 0.000 1.137 738 Y CA 1.130 59.233 58.100 0.006 0.000 1.163 738 Y CB -0.122 38.352 38.460 0.024 0.000 0.988 738 Y HN -0.161 nan 8.280 nan 0.000 0.518 739 V N 0.587 120.499 119.914 -0.003 0.000 2.343 739 V HA -0.331 3.791 4.120 0.004 0.000 0.247 739 V C 2.472 178.493 176.094 -0.123 0.000 1.051 739 V CA 1.990 64.241 62.300 -0.082 0.000 1.036 739 V CB -0.857 30.986 31.823 0.033 0.000 0.654 739 V HN 0.451 nan 8.190 nan 0.000 0.451 740 L N 0.428 121.614 121.223 -0.062 0.000 2.079 740 L HA -0.238 4.105 4.340 0.004 0.000 0.210 740 L C 2.615 179.424 176.870 -0.102 0.000 1.081 740 L CA 2.076 56.900 54.840 -0.027 0.000 0.752 740 L CB -0.513 41.579 42.059 0.054 0.000 0.896 740 L HN 0.559 nan 8.230 nan 0.000 0.433 741 Q N -0.866 118.769 119.800 -0.275 0.000 2.403 741 Q HA 0.022 4.365 4.340 0.004 0.000 0.203 741 Q C 0.391 176.104 176.000 -0.479 0.000 0.932 741 Q CA -0.137 55.316 55.803 -0.583 0.000 0.945 741 Q CB 0.252 28.536 28.738 -0.756 0.000 1.045 741 Q HN 0.359 nan 8.270 nan 0.000 0.511 742 Q N 1.362 120.939 119.800 -0.372 0.000 2.454 742 Q HA 0.135 4.478 4.340 0.004 0.000 0.247 742 Q C -0.640 175.269 176.000 -0.151 0.000 1.028 742 Q CA 0.347 55.980 55.803 -0.282 0.000 0.910 742 Q CB 0.644 29.231 28.738 -0.251 0.000 1.276 742 Q HN 0.269 nan 8.270 nan 0.000 0.489 743 D N 0.521 120.868 120.400 -0.087 0.000 2.326 743 D HA 0.126 4.769 4.640 0.004 0.000 0.248 743 D C 0.421 176.744 176.300 0.039 0.000 1.001 743 D CA -0.501 53.495 54.000 -0.007 0.000 0.961 743 D CB 0.812 41.626 40.800 0.024 0.000 1.183 743 D HN 0.311 nan 8.370 nan 0.000 0.502 744 Q N 0.187 120.018 119.800 0.052 0.000 2.515 744 Q HA -0.029 4.313 4.340 0.004 0.000 0.214 744 Q C 0.838 176.863 176.000 0.042 0.000 0.971 744 Q CA 0.165 55.988 55.803 0.032 0.000 0.952 744 Q CB -0.019 28.724 28.738 0.009 0.000 0.999 744 Q HN 0.394 nan 8.270 nan 0.000 0.524 745 F N 0.749 120.678 119.950 -0.035 0.000 2.367 745 F HA -0.102 4.427 4.527 0.004 0.000 0.298 745 F C 1.710 177.490 175.800 -0.033 0.000 1.094 745 F CA 0.768 58.749 58.000 -0.032 0.000 1.409 745 F CB 0.022 39.000 39.000 -0.036 0.000 1.064 745 F HN 0.001 nan 8.300 nan 0.000 0.528 746 T N -0.465 114.192 114.554 0.172 0.000 2.750 746 T HA 0.060 4.413 4.350 0.004 0.000 0.351 746 T C 0.487 175.213 174.700 0.043 0.000 1.082 746 T CA -0.348 61.811 62.100 0.097 0.000 1.022 746 T CB -0.219 68.672 68.868 0.039 0.000 1.249 746 T HN 0.318 nan 8.240 nan 0.000 0.520 747 N N 0.194 118.912 118.700 0.030 0.000 2.285 747 N HA 0.150 4.893 4.740 0.004 0.000 0.262 747 N C 0.968 176.480 175.510 0.003 0.000 1.299 747 N CA -0.535 52.523 53.050 0.014 0.000 0.930 747 N CB 0.340 38.838 38.487 0.020 0.000 1.157 747 N HN 0.847 nan 8.380 nan 0.000 0.532 748 K N -1.810 118.589 120.400 -0.001 0.000 2.167 748 K HA -0.081 4.242 4.320 0.004 0.000 0.203 748 K C 1.407 178.008 176.600 0.002 0.000 1.052 748 K CA 1.124 57.408 56.287 -0.005 0.000 0.956 748 K CB -0.079 32.417 32.500 -0.006 0.000 0.735 748 K HN 0.548 nan 8.250 nan 0.000 0.451 749 E N 1.118 121.323 120.200 0.009 0.000 2.072 749 E HA -0.076 4.277 4.350 0.004 0.000 0.190 749 E C 2.055 178.664 176.600 0.015 0.000 0.982 749 E CA 1.177 57.586 56.400 0.014 0.000 0.803 749 E CB -0.041 29.672 29.700 0.022 0.000 0.755 749 E HN 0.188 nan 8.360 nan 0.000 0.453 750 M N 0.002 119.610 119.600 0.014 0.000 2.065 750 M HA -0.151 4.332 4.480 0.004 0.000 0.259 750 M C 2.272 178.573 176.300 0.002 0.000 1.069 750 M CA 1.107 56.412 55.300 0.008 0.000 1.110 750 M CB -0.992 31.607 32.600 -0.002 0.000 1.328 750 M HN 0.112 nan 8.290 nan 0.000 0.405 751 V N 0.973 120.886 119.914 -0.001 0.000 2.252 751 V HA -0.310 3.812 4.120 0.004 0.000 0.249 751 V C 2.030 178.124 176.094 0.000 0.000 1.056 751 V CA 2.152 64.451 62.300 -0.003 0.000 1.022 751 V CB -0.908 30.911 31.823 -0.007 0.000 0.641 751 V HN 0.363 nan 8.190 nan 0.000 0.445 752 D N -0.131 120.270 120.400 0.001 0.000 2.097 752 D HA -0.115 4.527 4.640 0.004 0.000 0.195 752 D C 2.087 178.391 176.300 0.005 0.000 0.989 752 D CA 1.162 55.163 54.000 0.001 0.000 0.827 752 D CB -0.222 40.579 40.800 0.001 0.000 0.966 752 D HN 0.292 nan 8.370 nan 0.000 0.456 753 I N 0.921 121.497 120.570 0.011 0.000 2.315 753 I HA -0.172 4.001 4.170 0.004 0.000 0.248 753 I C 2.249 178.375 176.117 0.016 0.000 1.117 753 I CA 0.852 62.162 61.300 0.017 0.000 1.404 753 I CB -0.806 37.212 38.000 0.029 0.000 1.071 753 I HN 0.047 nan 8.210 nan 0.000 0.419 754 K N 0.734 121.141 120.400 0.011 0.000 2.097 754 K HA -0.255 4.067 4.320 0.004 0.000 0.206 754 K C 2.171 178.779 176.600 0.014 0.000 1.049 754 K CA 1.404 57.697 56.287 0.010 0.000 0.933 754 K CB 0.096 32.597 32.500 0.002 0.000 0.717 754 K HN 0.117 nan 8.250 nan 0.000 0.442 755 Q N 1.389 121.195 119.800 0.010 0.000 2.046 755 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 755 Q C 1.330 177.337 176.000 0.011 0.000 0.975 755 Q CA 2.037 57.846 55.803 0.009 0.000 0.836 755 Q CB 0.024 28.764 28.738 0.004 0.000 0.896 755 Q HN 0.397 nan 8.270 nan 0.000 0.428 756 E N -0.292 119.914 120.200 0.009 0.000 2.209 756 E HA -0.162 4.190 4.350 0.004 0.000 0.196 756 E C 1.908 178.519 176.600 0.019 0.000 0.993 756 E CA 1.192 57.597 56.400 0.009 0.000 0.819 756 E CB -0.176 29.526 29.700 0.003 0.000 0.745 756 E HN 0.448 nan 8.360 nan 0.000 0.477 757 I N 0.735 121.319 120.570 0.024 0.000 2.277 757 I HA -0.211 3.961 4.170 0.004 0.000 0.243 757 I C 2.160 178.302 176.117 0.041 0.000 1.094 757 I CA 0.500 61.818 61.300 0.031 0.000 1.393 757 I CB -0.134 37.881 38.000 0.026 0.000 1.078 757 I HN 0.095 nan 8.210 nan 0.000 0.417 758 I N 1.056 121.646 120.570 0.034 0.000 2.127 758 I HA -0.296 3.877 4.170 0.004 0.000 0.241 758 I C 2.464 178.601 176.117 0.034 0.000 1.075 758 I CA 1.868 63.190 61.300 0.036 0.000 1.334 758 I CB -1.348 36.668 38.000 0.026 0.000 1.040 758 I HN 0.335 nan 8.210 nan 0.000 0.405 759 E N 0.203 120.417 120.200 0.023 0.000 2.085 759 E HA -0.184 4.169 4.350 0.004 0.000 0.194 759 E C 2.110 178.723 176.600 0.021 0.000 0.994 759 E CA 1.950 58.359 56.400 0.014 0.000 0.801 759 E CB -0.141 29.562 29.700 0.005 0.000 0.743 759 E HN 0.464 nan 8.360 nan 0.000 0.453 760 T N 0.418 114.997 114.554 0.041 0.000 2.821 760 T HA -0.095 4.258 4.350 0.004 0.000 0.267 760 T C 2.045 176.821 174.700 0.127 0.000 1.046 760 T CA 0.899 63.041 62.100 0.070 0.000 1.139 760 T CB -0.067 68.854 68.868 0.088 0.000 0.871 760 T HN -0.018 nan 8.240 nan 0.000 0.454 761 V N 1.698 121.704 119.914 0.153 0.000 2.427 761 V HA -0.103 4.019 4.120 0.004 0.000 0.248 761 V C 2.871 179.005 176.094 0.066 0.000 1.051 761 V CA 1.426 63.849 62.300 0.207 0.000 1.048 761 V CB -1.208 30.714 31.823 0.165 0.000 0.666 761 V HN 0.501 nan 8.190 nan 0.000 0.456 762 A N 0.910 123.749 122.820 0.031 0.000 1.865 762 A HA -0.247 4.075 4.320 0.004 0.000 0.217 762 A C 1.992 179.550 177.584 -0.042 0.000 1.191 762 A CA 2.129 54.164 52.037 -0.004 0.000 0.623 762 A CB -0.742 18.257 19.000 -0.003 0.000 0.826 762 A HN 0.584 nan 8.150 nan 0.000 0.444 763 N N 0.498 119.167 118.700 -0.052 0.000 2.519 763 N HA -0.076 4.667 4.740 0.004 0.000 0.186 763 N C 0.279 175.691 175.510 -0.163 0.000 1.062 763 N CA 0.985 53.983 53.050 -0.086 0.000 0.910 763 N CB -0.262 38.184 38.487 -0.068 0.000 0.958 763 N HN 0.575 nan 8.380 nan 0.000 0.445 764 N N -0.524 118.022 118.700 -0.256 0.000 2.307 764 N HA 0.089 4.832 4.740 0.004 0.000 0.248 764 N C 1.016 176.285 175.510 -0.401 0.000 1.322 764 N CA -0.006 52.752 53.050 -0.488 0.000 0.861 764 N CB 1.156 38.956 38.487 -1.145 0.000 1.303 764 N HN -0.120 nan 8.380 nan 0.000 0.498 765 V N 0.582 120.395 119.914 -0.169 0.000 2.277 765 V HA -0.269 3.853 4.120 0.004 0.000 0.253 765 V C 2.330 178.407 176.094 -0.027 0.000 1.067 765 V CA 1.847 64.116 62.300 -0.052 0.000 1.047 765 V CB -0.381 31.428 31.823 -0.023 0.000 0.649 765 V HN 0.102 nan 8.190 nan 0.000 0.447 766 V N -0.583 119.299 119.914 -0.053 0.000 2.323 766 V HA -0.216 3.906 4.120 0.004 0.000 0.244 766 V C 2.472 178.573 176.094 0.012 0.000 1.041 766 V CA 2.129 64.420 62.300 -0.014 0.000 1.025 766 V CB -0.532 31.276 31.823 -0.024 0.000 0.656 766 V HN 0.630 nan 8.190 nan 0.000 0.451 767 E N -0.612 119.562 120.200 -0.044 0.000 2.072 767 E HA -0.206 4.146 4.350 0.004 0.000 0.191 767 E C 2.219 178.930 176.600 0.185 0.000 0.985 767 E CA 1.493 57.907 56.400 0.023 0.000 0.801 767 E CB -0.204 29.466 29.700 -0.049 0.000 0.750 767 E HN 0.760 nan 8.360 nan 0.000 0.452 768 Y N 0.429 120.765 120.300 0.060 0.000 2.145 768 Y HA -0.178 4.374 4.550 0.004 0.000 0.286 768 Y C 2.853 178.800 175.900 0.079 0.000 1.145 768 Y CA 0.632 58.762 58.100 0.050 0.000 1.148 768 Y CB -0.031 38.423 38.460 -0.010 0.000 0.981 768 Y HN 0.065 nan 8.280 nan 0.000 0.507 769 S N 0.044 115.885 115.700 0.235 0.000 2.440 769 S HA -0.174 4.298 4.470 0.004 0.000 0.238 769 S C 1.413 176.150 174.600 0.228 0.000 1.010 769 S CA 1.321 59.632 58.200 0.184 0.000 0.972 769 S CB -0.261 63.014 63.200 0.125 0.000 0.774 769 S HN 0.402 nan 8.310 nan 0.000 0.501 770 K N 0.132 120.672 120.400 0.234 0.000 2.374 770 K HA 0.107 4.429 4.320 0.004 0.000 0.196 770 K C 0.215 177.018 176.600 0.338 0.000 1.023 770 K CA -0.018 56.441 56.287 0.286 0.000 1.103 770 K CB 0.253 32.857 32.500 0.174 0.000 0.848 770 K HN 0.281 nan 8.250 nan 0.000 0.528 771 H N 1.614 120.733 119.070 0.082 0.000 2.517 771 H HA 0.109 4.669 4.556 0.006 0.000 0.317 771 H C 0.717 175.670 175.328 -0.624 0.000 1.080 771 H CA 0.097 56.063 56.048 -0.136 0.000 1.301 771 H CB 1.458 31.212 29.762 -0.014 0.000 1.425 771 H HN -0.085 nan 8.280 nan 0.000 0.471 772 K N 3.541 123.302 120.400 -1.065 0.000 2.034 772 K HA -0.180 4.143 4.320 0.004 0.000 0.214 772 K C 1.036 177.173 176.600 -0.771 0.000 1.051 772 K CA 1.880 57.175 56.287 -1.654 0.000 0.931 772 K CB -0.015 31.635 32.500 -1.416 0.000 0.715 772 K HN 0.499 nan 8.250 nan 0.000 0.446 773 F N -0.112 119.797 119.950 -0.070 0.000 2.179 773 F HA 0.080 4.610 4.527 0.005 0.000 0.292 773 F C 2.476 178.089 175.800 -0.311 0.000 1.089 773 F CA 0.383 58.261 58.000 -0.203 0.000 1.295 773 F CB -0.187 38.700 39.000 -0.188 0.000 1.041 773 F HN 0.107 nan 8.300 nan 0.000 0.487 774 A N 0.188 122.851 122.820 -0.261 0.000 2.066 774 A HA -0.140 4.182 4.320 0.004 0.000 0.218 774 A C 2.248 179.744 177.584 -0.147 0.000 1.157 774 A CA 1.494 53.303 52.037 -0.379 0.000 0.670 774 A CB -1.023 17.572 19.000 -0.675 0.000 0.804 774 A HN 0.402 nan 8.150 nan 0.000 0.453 775 S N 1.017 116.683 115.700 -0.058 0.000 2.383 775 S HA -0.219 4.253 4.470 0.004 0.000 0.229 775 S C 1.656 176.256 174.600 -0.001 0.000 1.030 775 S CA 1.376 59.591 58.200 0.025 0.000 1.002 775 S CB -0.733 62.516 63.200 0.082 0.000 0.829 775 S HN 0.640 nan 8.310 nan 0.000 0.467 776 N N 1.350 120.014 118.700 -0.060 0.000 2.244 776 N HA -0.011 4.732 4.740 0.004 0.000 0.183 776 N C 1.731 177.210 175.510 -0.051 0.000 1.016 776 N CA 1.328 54.341 53.050 -0.061 0.000 0.866 776 N CB -0.452 37.971 38.487 -0.106 0.000 0.980 776 N HN 0.342 nan 8.380 nan 0.000 0.430 777 V N 1.112 120.975 119.914 -0.086 0.000 2.548 777 V HA -0.113 4.009 4.120 0.004 0.000 0.249 777 V C 2.390 178.476 176.094 -0.014 0.000 1.055 777 V CA 0.863 63.121 62.300 -0.070 0.000 1.065 777 V CB -0.188 31.548 31.823 -0.145 0.000 0.681 777 V HN 0.040 nan 8.190 nan 0.000 0.462 778 V N -0.144 119.775 119.914 0.008 0.000 2.427 778 V HA -0.228 3.895 4.120 0.004 0.000 0.248 778 V C 2.345 178.460 176.094 0.035 0.000 1.051 778 V CA 1.815 64.145 62.300 0.050 0.000 1.048 778 V CB -0.662 31.214 31.823 0.087 0.000 0.666 778 V HN 0.614 nan 8.190 nan 0.000 0.456 779 E N 0.045 120.261 120.200 0.027 0.000 2.077 779 E HA -0.204 4.149 4.350 0.004 0.000 0.193 779 E C 2.288 178.882 176.600 -0.010 0.000 0.989 779 E CA 0.994 57.402 56.400 0.012 0.000 0.800 779 E CB -0.134 29.575 29.700 0.015 0.000 0.746 779 E HN 0.441 nan 8.360 nan 0.000 0.452 780 K N 0.585 121.000 120.400 0.025 0.000 2.103 780 K HA 0.002 4.325 4.320 0.004 0.000 0.204 780 K C 2.308 178.955 176.600 0.078 0.000 1.052 780 K CA 0.543 56.879 56.287 0.082 0.000 0.945 780 K CB -0.306 32.293 32.500 0.166 0.000 0.722 780 K HN -0.041 nan 8.250 nan 0.000 0.443 781 S N 1.946 117.678 115.700 0.053 0.000 2.359 781 S HA -0.156 4.316 4.470 0.004 0.000 0.222 781 S C 2.047 176.663 174.600 0.025 0.000 1.038 781 S CA 1.770 60.000 58.200 0.049 0.000 1.051 781 S CB -0.389 62.837 63.200 0.044 0.000 0.944 781 S HN 0.501 nan 8.310 nan 0.000 0.433 782 I N -0.579 119.991 120.570 -0.001 0.000 2.761 782 I HA 0.042 4.215 4.170 0.004 0.000 0.261 782 I C 2.113 178.186 176.117 -0.073 0.000 1.198 782 I CA 0.880 62.167 61.300 -0.021 0.000 1.482 782 I CB -0.283 37.709 38.000 -0.014 0.000 1.100 782 I HN 0.179 nan 8.210 nan 0.000 0.445 783 L N 0.920 122.055 121.223 -0.146 0.000 2.095 783 L HA 0.005 4.348 4.340 0.004 0.000 0.204 783 L C 1.710 178.320 176.870 -0.433 0.000 1.080 783 L CA 1.903 56.532 54.840 -0.351 0.000 0.759 783 L CB -0.695 41.032 42.059 -0.552 0.000 0.914 783 L HN 0.199 nan 8.230 nan 0.000 0.439 784 Y N -0.538 119.763 120.300 0.001 0.000 2.467 784 Y HA 0.484 5.037 4.550 0.004 0.000 0.250 784 Y C 1.407 177.303 175.900 -0.007 0.000 1.155 784 Y CA -0.480 57.616 58.100 -0.006 0.000 1.249 784 Y CB -0.541 37.910 38.460 -0.016 0.000 1.146 784 Y HN 0.105 nan 8.280 nan 0.000 0.524 785 G N 0.693 109.552 108.800 0.098 0.000 2.527 785 G HA2 0.325 4.288 3.960 0.004 0.000 0.248 785 G HA3 0.325 4.288 3.960 0.004 0.000 0.248 785 G C 0.317 175.245 174.900 0.047 0.000 1.231 785 G CA -0.160 44.979 45.100 0.064 0.000 0.838 785 G HN 0.250 nan 8.290 nan 0.000 0.570 786 S N 0.791 116.513 115.700 0.038 0.000 2.598 786 S HA 0.065 4.538 4.470 0.004 0.000 0.256 786 S C 1.659 176.270 174.600 0.018 0.000 1.350 786 S CA 0.315 58.532 58.200 0.028 0.000 0.984 786 S CB 0.903 64.115 63.200 0.021 0.000 0.930 786 S HN 0.647 nan 8.310 nan 0.000 0.577 787 K N 1.361 121.769 120.400 0.014 0.000 2.015 787 K HA -0.215 4.107 4.320 0.004 0.000 0.216 787 K C 2.050 178.654 176.600 0.006 0.000 1.052 787 K CA 2.221 58.513 56.287 0.008 0.000 0.937 787 K CB -0.810 31.693 32.500 0.006 0.000 0.719 787 K HN 0.668 nan 8.250 nan 0.000 0.446 788 N N 0.462 119.166 118.700 0.005 0.000 2.058 788 N HA -0.156 4.587 4.740 0.004 0.000 0.191 788 N C 1.724 177.236 175.510 0.004 0.000 1.037 788 N CA 1.722 54.773 53.050 0.003 0.000 0.848 788 N CB -0.153 38.335 38.487 0.002 0.000 1.021 788 N HN 0.394 nan 8.380 nan 0.000 0.422 789 Q N 0.348 120.153 119.800 0.008 0.000 2.152 789 Q HA -0.171 4.172 4.340 0.004 0.000 0.206 789 Q C 2.039 178.046 176.000 0.011 0.000 0.985 789 Q CA 1.552 57.361 55.803 0.011 0.000 0.863 789 Q CB -0.086 28.662 28.738 0.018 0.000 0.904 789 Q HN 0.384 nan 8.270 nan 0.000 0.422 790 K N 0.503 120.908 120.400 0.009 0.000 2.062 790 K HA -0.160 4.163 4.320 0.004 0.000 0.205 790 K C 1.317 177.918 176.600 0.001 0.000 1.051 790 K CA 1.432 57.722 56.287 0.005 0.000 0.941 790 K CB 0.170 32.671 32.500 0.001 0.000 0.719 790 K HN 0.122 nan 8.250 nan 0.000 0.440 791 D N 1.043 121.443 120.400 -0.000 0.000 2.144 791 D HA -0.152 4.491 4.640 0.004 0.000 0.200 791 D C 1.914 178.212 176.300 -0.005 0.000 0.978 791 D CA 0.625 54.623 54.000 -0.003 0.000 0.833 791 D CB -0.070 40.727 40.800 -0.004 0.000 0.961 791 D HN 0.145 nan 8.370 nan 0.000 0.470 792 L N 1.227 122.449 121.223 -0.002 0.000 2.081 792 L HA -0.155 4.188 4.340 0.004 0.000 0.212 792 L C 2.081 178.949 176.870 -0.004 0.000 1.080 792 L CA 1.407 56.245 54.840 -0.004 0.000 0.754 792 L CB -0.525 41.534 42.059 -0.001 0.000 0.893 792 L HN -0.003 nan 8.230 nan 0.000 0.433 793 I N -1.450 119.121 120.570 0.001 0.000 2.480 793 I HA -0.221 3.951 4.170 0.004 0.000 0.251 793 I C 2.232 178.348 176.117 -0.002 0.000 1.124 793 I CA 0.934 62.236 61.300 0.003 0.000 1.444 793 I CB -0.108 37.900 38.000 0.013 0.000 1.098 793 I HN 0.154 nan 8.210 nan 0.000 0.428 794 I N 0.582 121.150 120.570 -0.004 0.000 2.546 794 I HA -0.190 3.983 4.170 0.004 0.000 0.255 794 I C 2.499 178.608 176.117 -0.014 0.000 1.163 794 I CA 1.104 62.400 61.300 -0.007 0.000 1.457 794 I CB -0.343 37.654 38.000 -0.006 0.000 1.092 794 I HN 0.253 nan 8.210 nan 0.000 0.434 795 S N 0.596 116.287 115.700 -0.015 0.000 2.584 795 S HA -0.058 4.414 4.470 0.004 0.000 0.240 795 S C 1.690 176.274 174.600 -0.027 0.000 0.975 795 S CA 0.570 58.757 58.200 -0.022 0.000 0.949 795 S CB -0.212 62.976 63.200 -0.020 0.000 0.761 795 S HN 0.337 nan 8.310 nan 0.000 0.536 796 K N 0.745 121.130 120.400 -0.024 0.000 2.323 796 K HA 0.369 4.692 4.320 0.004 0.000 0.197 796 K C 1.478 178.060 176.600 -0.030 0.000 1.043 796 K CA 0.485 56.755 56.287 -0.029 0.000 0.997 796 K CB -0.031 32.452 32.500 -0.028 0.000 0.807 796 K HN 0.520 nan 8.250 nan 0.000 0.497 797 I N 0.224 120.779 120.570 -0.025 0.000 4.139 797 I HA 0.060 4.232 4.170 0.004 0.000 0.320 797 I C 0.597 176.698 176.117 -0.025 0.000 1.290 797 I CA -0.167 61.119 61.300 -0.023 0.000 1.253 797 I CB 0.479 38.469 38.000 -0.016 0.000 1.122 797 I HN -0.109 nan 8.210 nan 0.000 0.421 798 L N 5.325 126.532 121.223 -0.027 0.000 2.534 798 L HA 0.109 4.452 4.340 0.004 0.000 0.271 798 L C -1.759 175.086 176.870 -0.043 0.000 1.178 798 L CA -1.359 53.465 54.840 -0.027 0.000 0.907 798 L CB 0.071 42.115 42.059 -0.025 0.000 1.164 798 L HN -0.086 nan 8.230 nan 0.000 0.482 799 P HA 0.028 nan 4.420 nan 0.000 0.265 799 P C 0.164 177.416 177.300 -0.080 0.000 1.193 799 P CA -0.081 62.997 63.100 -0.036 0.000 0.765 799 P CB 0.560 32.282 31.700 0.036 0.000 0.823 800 R N 1.465 121.819 120.500 -0.243 0.000 2.139 800 R HA -0.121 4.221 4.340 0.004 0.000 0.243 800 R C 0.519 176.783 176.300 -0.060 0.000 1.145 800 R CA 1.748 57.705 56.100 -0.239 0.000 0.976 800 R CB -0.274 29.726 30.300 -0.501 0.000 0.866 800 R HN 0.711 nan 8.270 nan 0.000 0.449 801 D N -3.096 117.338 120.400 0.056 0.000 2.692 801 D HA 0.104 4.747 4.640 0.004 0.000 0.303 801 D C -0.127 176.237 176.300 0.105 0.000 1.278 801 D CA -0.870 53.189 54.000 0.099 0.000 0.852 801 D CB 0.428 41.313 40.800 0.142 0.000 1.375 801 D HN -0.408 nan 8.370 nan 0.000 0.453 802 K N -0.420 120.021 120.400 0.068 0.000 2.281 802 K HA -0.104 4.219 4.320 0.004 0.000 0.203 802 K C 0.950 177.578 176.600 0.047 0.000 1.046 802 K CA 0.951 57.267 56.287 0.048 0.000 0.938 802 K CB -0.368 32.150 32.500 0.030 0.000 0.737 802 K HN 0.345 nan 8.250 nan 0.000 0.458 803 N N 0.424 119.157 118.700 0.054 0.000 2.258 803 N HA -0.061 4.682 4.740 0.004 0.000 0.183 803 N C 1.678 177.178 175.510 -0.017 0.000 1.029 803 N CA 0.971 54.019 53.050 -0.003 0.000 0.857 803 N CB -0.252 38.203 38.487 -0.053 0.000 1.008 803 N HN 0.250 nan 8.380 nan 0.000 0.433 804 H N 0.281 119.353 119.070 0.003 0.000 2.357 804 H HA -0.061 4.497 4.556 0.004 0.000 0.296 804 H C 1.840 177.172 175.328 0.007 0.000 1.108 804 H CA 2.000 58.051 56.048 0.004 0.000 1.273 804 H CB -0.273 29.491 29.762 0.002 0.000 1.367 804 H HN 0.303 nan 8.280 nan 0.000 0.498 805 A N 0.519 123.420 122.820 0.136 0.000 1.883 805 A HA -0.174 4.148 4.320 0.004 0.000 0.217 805 A C 2.392 180.008 177.584 0.054 0.000 1.186 805 A CA 1.659 53.743 52.037 0.078 0.000 0.624 805 A CB -0.875 18.160 19.000 0.058 0.000 0.822 805 A HN 0.383 nan 8.150 nan 0.000 0.444 806 L N -1.340 119.906 121.223 0.037 0.000 2.141 806 L HA -0.071 4.272 4.340 0.004 0.000 0.209 806 L C 0.654 177.534 176.870 0.017 0.000 1.094 806 L CA 0.948 55.801 54.840 0.021 0.000 0.763 806 L CB -0.099 41.965 42.059 0.008 0.000 0.908 806 L HN 0.397 nan 8.230 nan 0.000 0.437 807 N N -0.132 118.574 118.700 0.010 0.000 2.841 807 N HA 0.306 5.049 4.740 0.004 0.000 0.257 807 N C -1.002 174.520 175.510 0.019 0.000 1.396 807 N CA -0.155 52.897 53.050 0.003 0.000 0.823 807 N CB 0.439 38.910 38.487 -0.027 0.000 1.162 807 N HN -0.025 nan 8.380 nan 0.000 0.503 808 L N 0.651 121.902 121.223 0.046 0.000 2.421 808 L HA 0.439 4.782 4.340 0.004 0.000 0.263 808 L C 0.751 177.652 176.870 0.051 0.000 1.122 808 L CA -0.653 54.223 54.840 0.061 0.000 0.804 808 L CB 1.011 43.109 42.059 0.065 0.000 1.150 808 L HN 0.303 nan 8.230 nan 0.000 0.457 809 E N 0.227 120.457 120.200 0.050 0.000 2.250 809 E HA 0.093 4.445 4.350 0.004 0.000 0.269 809 E C -0.559 176.065 176.600 0.040 0.000 1.018 809 E CA -0.765 55.658 56.400 0.040 0.000 0.873 809 E CB 1.056 30.777 29.700 0.035 0.000 1.134 809 E HN 0.462 nan 8.360 nan 0.000 0.403 810 D N 1.186 121.609 120.400 0.038 0.000 2.392 810 D HA -0.108 4.535 4.640 0.004 0.000 0.228 810 D C 0.563 176.877 176.300 0.023 0.000 1.003 810 D CA 0.815 54.839 54.000 0.040 0.000 0.917 810 D CB -0.032 40.792 40.800 0.041 0.000 0.890 810 D HN 0.422 nan 8.370 nan 0.000 0.532 811 D N -0.960 119.451 120.400 0.019 0.000 2.469 811 D HA -0.052 4.591 4.640 0.004 0.000 0.213 811 D C 0.238 176.542 176.300 0.006 0.000 1.135 811 D CA -0.154 53.852 54.000 0.010 0.000 0.834 811 D CB -0.351 40.455 40.800 0.010 0.000 1.009 811 D HN -0.039 nan 8.370 nan 0.000 0.507 812 S N 0.863 116.570 115.700 0.012 0.000 2.562 812 S HA 0.185 4.658 4.470 0.004 0.000 0.281 812 S C -1.555 173.040 174.600 -0.009 0.000 1.333 812 S CA -0.703 57.501 58.200 0.007 0.000 1.052 812 S CB 1.684 64.897 63.200 0.022 0.000 0.884 812 S HN -0.235 nan 8.310 nan 0.000 0.506 813 P HA -0.235 nan 4.420 nan 0.000 0.216 813 P C 1.896 179.177 177.300 -0.031 0.000 1.167 813 P CA 1.627 64.714 63.100 -0.022 0.000 0.914 813 P CB -0.091 31.596 31.700 -0.023 0.000 0.793 814 M N -1.666 117.914 119.600 -0.032 0.000 2.113 814 M HA -0.183 4.300 4.480 0.004 0.000 0.255 814 M C 2.056 178.300 176.300 -0.093 0.000 1.073 814 M CA 1.916 57.185 55.300 -0.051 0.000 1.091 814 M CB -1.572 31.007 32.600 -0.035 0.000 1.309 814 M HN -0.049 nan 8.290 nan 0.000 0.407 815 I N -0.068 120.453 120.570 -0.081 0.000 2.353 815 I HA -0.208 3.965 4.170 0.004 0.000 0.248 815 I C 2.505 178.546 176.117 -0.127 0.000 1.119 815 I CA 1.085 62.307 61.300 -0.129 0.000 1.417 815 I CB -1.277 36.704 38.000 -0.032 0.000 1.078 815 I HN 0.318 nan 8.210 nan 0.000 0.421 816 L N -0.395 120.788 121.223 -0.067 0.000 2.127 816 L HA -0.211 4.132 4.340 0.004 0.000 0.211 816 L C 2.631 179.463 176.870 -0.065 0.000 1.089 816 L CA 1.328 56.138 54.840 -0.050 0.000 0.757 816 L CB -0.334 41.710 42.059 -0.024 0.000 0.899 816 L HN 0.218 nan 8.230 nan 0.000 0.434 817 M N -0.858 118.696 119.600 -0.076 0.000 2.216 817 M HA -0.122 4.360 4.480 0.004 0.000 0.264 817 M C 2.275 178.500 176.300 -0.125 0.000 1.080 817 M CA 1.555 56.815 55.300 -0.068 0.000 1.153 817 M CB -0.186 32.389 32.600 -0.043 0.000 1.356 817 M HN 0.112 nan 8.290 nan 0.000 0.432 818 I N 0.443 120.889 120.570 -0.207 0.000 2.315 818 I HA -0.323 3.849 4.170 0.004 0.000 0.251 818 I C 1.833 177.771 176.117 -0.298 0.000 1.125 818 I CA 1.463 62.576 61.300 -0.312 0.000 1.392 818 I CB -0.489 37.166 38.000 -0.574 0.000 1.065 818 I HN 0.301 nan 8.210 nan 0.000 0.424 819 K N -0.001 120.249 120.400 -0.250 0.000 2.426 819 K HA 0.005 4.328 4.320 0.004 0.000 0.193 819 K C 0.256 176.790 176.600 -0.110 0.000 1.028 819 K CA 0.124 56.323 56.287 -0.146 0.000 1.047 819 K CB -0.105 32.347 32.500 -0.079 0.000 0.821 819 K HN 0.223 nan 8.250 nan 0.000 0.513 820 D N 1.092 121.422 120.400 -0.115 0.000 2.210 820 D HA -0.013 4.630 4.640 0.004 0.000 0.249 820 D C 1.234 177.426 176.300 -0.180 0.000 1.062 820 D CA -0.285 53.648 54.000 -0.112 0.000 0.891 820 D CB 1.186 41.963 40.800 -0.039 0.000 1.186 820 D HN 0.068 nan 8.370 nan 0.000 0.432 821 Q N 2.014 121.632 119.800 -0.304 0.000 2.135 821 Q HA -0.195 4.147 4.340 0.004 0.000 0.204 821 Q C 0.856 176.627 176.000 -0.382 0.000 0.981 821 Q CA 1.508 57.040 55.803 -0.452 0.000 0.856 821 Q CB -0.309 28.003 28.738 -0.711 0.000 0.902 821 Q HN 0.522 nan 8.270 nan 0.000 0.425 822 F N 0.794 120.781 119.950 0.061 0.000 2.383 822 F HA 0.364 4.894 4.527 0.004 0.000 0.287 822 F C 2.549 178.440 175.800 0.152 0.000 1.069 822 F CA 0.275 58.379 58.000 0.174 0.000 1.402 822 F CB -0.681 38.384 39.000 0.108 0.000 1.116 822 F HN 0.111 nan 8.300 nan 0.000 0.549 823 A N 1.329 124.273 122.820 0.207 0.000 1.972 823 A HA -0.243 4.080 4.320 0.004 0.000 0.219 823 A C 1.905 179.507 177.584 0.030 0.000 1.169 823 A CA 1.915 54.023 52.037 0.117 0.000 0.635 823 A CB -1.335 17.703 19.000 0.062 0.000 0.810 823 A HN 0.555 nan 8.150 nan 0.000 0.446 824 N N -1.207 117.443 118.700 -0.084 0.000 2.205 824 N HA -0.239 4.503 4.740 0.004 0.000 0.186 824 N C 1.367 176.784 175.510 -0.155 0.000 1.015 824 N CA 2.105 55.045 53.050 -0.183 0.000 0.862 824 N CB -0.845 37.459 38.487 -0.305 0.000 0.986 824 N HN 0.600 nan 8.380 nan 0.000 0.429 825 Y N 0.091 120.409 120.300 0.029 0.000 2.200 825 Y HA -0.008 4.544 4.550 0.003 0.000 0.290 825 Y C 2.381 178.297 175.900 0.026 0.000 1.137 825 Y CA 0.813 58.933 58.100 0.034 0.000 1.163 825 Y CB -0.158 38.337 38.460 0.058 0.000 0.988 825 Y HN -0.020 nan 8.280 nan 0.000 0.518 826 V N -0.021 120.006 119.914 0.187 0.000 2.626 826 V HA -0.271 3.851 4.120 0.004 0.000 0.252 826 V C 2.089 178.217 176.094 0.057 0.000 1.067 826 V CA 1.124 63.489 62.300 0.108 0.000 1.081 826 V CB -0.502 31.380 31.823 0.099 0.000 0.686 826 V HN 0.384 nan 8.190 nan 0.000 0.468 827 I N 0.036 120.624 120.570 0.031 0.000 2.193 827 I HA -0.205 3.968 4.170 0.004 0.000 0.240 827 I C 2.649 178.770 176.117 0.007 0.000 1.084 827 I CA 1.487 62.787 61.300 -0.001 0.000 1.365 827 I CB -1.297 36.679 38.000 -0.040 0.000 1.064 827 I HN 0.413 nan 8.210 nan 0.000 0.410 828 Q N 0.691 120.499 119.800 0.014 0.000 2.062 828 Q HA -0.299 4.044 4.340 0.004 0.000 0.209 828 Q C 2.224 178.245 176.000 0.035 0.000 0.996 828 Q CA 2.012 57.831 55.803 0.027 0.000 0.859 828 Q CB -0.347 28.422 28.738 0.052 0.000 0.920 828 Q HN 0.260 nan 8.270 nan 0.000 0.415 829 K N 1.083 121.513 120.400 0.050 0.000 2.032 829 K HA -0.129 4.194 4.320 0.004 0.000 0.209 829 K C 1.878 178.484 176.600 0.009 0.000 1.048 829 K CA 1.179 57.484 56.287 0.029 0.000 0.927 829 K CB -0.368 32.152 32.500 0.034 0.000 0.712 829 K HN 0.149 nan 8.250 nan 0.000 0.441 830 L N -0.292 120.937 121.223 0.011 0.000 2.046 830 L HA -0.211 4.132 4.340 0.004 0.000 0.208 830 L C 2.162 179.032 176.870 -0.000 0.000 1.077 830 L CA 1.026 55.867 54.840 0.002 0.000 0.747 830 L CB -0.430 41.630 42.059 0.002 0.000 0.896 830 L HN 0.039 nan 8.230 nan 0.000 0.432 831 V N 0.400 120.316 119.914 0.004 0.000 2.278 831 V HA -0.361 3.761 4.120 0.004 0.000 0.251 831 V C 2.236 178.331 176.094 0.002 0.000 1.062 831 V CA 2.210 64.512 62.300 0.004 0.000 1.038 831 V CB -0.713 31.115 31.823 0.008 0.000 0.646 831 V HN 0.545 nan 8.190 nan 0.000 0.447 832 N N 0.580 119.280 118.700 0.001 0.000 2.106 832 N HA -0.105 4.638 4.740 0.004 0.000 0.188 832 N C 1.648 177.152 175.510 -0.011 0.000 1.029 832 N CA 1.870 54.918 53.050 -0.004 0.000 0.848 832 N CB -0.560 37.924 38.487 -0.005 0.000 1.007 832 N HN 0.577 nan 8.380 nan 0.000 0.423 833 V N -2.073 117.830 119.914 -0.018 0.000 3.646 833 V HA 0.229 4.352 4.120 0.004 0.000 0.277 833 V C 0.618 176.702 176.094 -0.016 0.000 1.274 833 V CA -0.149 62.136 62.300 -0.025 0.000 1.164 833 V CB -0.589 31.209 31.823 -0.041 0.000 0.926 833 V HN -0.084 nan 8.190 nan 0.000 0.442 834 S N 1.936 117.631 115.700 -0.009 0.000 2.523 834 S HA 0.268 4.740 4.470 0.004 0.000 0.275 834 S C 0.153 174.751 174.600 -0.003 0.000 1.281 834 S CA -0.260 57.937 58.200 -0.005 0.000 1.050 834 S CB 0.930 64.128 63.200 -0.003 0.000 0.937 834 S HN 0.800 nan 8.310 nan 0.000 0.492 835 E N 2.374 122.572 120.200 -0.003 0.000 2.374 835 E HA 0.203 4.555 4.350 0.004 0.000 0.260 835 E C 1.503 178.103 176.600 0.000 0.000 1.101 835 E CA -0.211 56.189 56.400 -0.001 0.000 0.907 835 E CB 0.567 30.267 29.700 -0.001 0.000 1.014 835 E HN 0.677 nan 8.360 nan 0.000 0.427 836 G N 2.525 111.326 108.800 0.001 0.000 2.547 836 G HA2 -0.364 3.598 3.960 0.004 0.000 0.221 836 G HA3 -0.364 3.598 3.960 0.004 0.000 0.221 836 G C 1.323 176.224 174.900 0.003 0.000 1.140 836 G CA 1.328 46.430 45.100 0.003 0.000 0.760 836 G HN 0.653 nan 8.290 nan 0.000 0.583 837 E N 0.454 120.655 120.200 0.002 0.000 2.122 837 E HA 0.115 4.468 4.350 0.004 0.000 0.190 837 E C 2.581 179.182 176.600 0.002 0.000 0.977 837 E CA 1.310 57.711 56.400 0.002 0.000 0.820 837 E CB -0.719 28.982 29.700 0.001 0.000 0.770 837 E HN 0.241 nan 8.360 nan 0.000 0.462 838 G N 0.541 109.341 108.800 -0.000 0.000 2.408 838 G HA2 -0.211 3.752 3.960 0.004 0.000 0.213 838 G HA3 -0.211 3.752 3.960 0.004 0.000 0.213 838 G C 1.570 176.470 174.900 0.001 0.000 1.177 838 G CA 0.569 45.668 45.100 -0.001 0.000 0.802 838 G HN 0.278 nan 8.290 nan 0.000 0.533 839 K N 0.563 120.964 120.400 0.001 0.000 2.107 839 K HA -0.230 4.092 4.320 0.004 0.000 0.211 839 K C 2.368 178.972 176.600 0.005 0.000 1.049 839 K CA 1.887 58.176 56.287 0.003 0.000 0.927 839 K CB -0.173 32.328 32.500 0.003 0.000 0.714 839 K HN 0.289 nan 8.250 nan 0.000 0.452 840 K N 0.536 120.940 120.400 0.006 0.000 2.020 840 K HA -0.172 4.150 4.320 0.004 0.000 0.212 840 K C 2.043 178.649 176.600 0.011 0.000 1.050 840 K CA 1.943 58.236 56.287 0.009 0.000 0.929 840 K CB -0.137 32.368 32.500 0.008 0.000 0.714 840 K HN 0.179 nan 8.250 nan 0.000 0.443 841 L N 0.420 121.650 121.223 0.011 0.000 2.141 841 L HA -0.114 4.229 4.340 0.004 0.000 0.209 841 L C 2.377 179.255 176.870 0.015 0.000 1.094 841 L CA 0.784 55.633 54.840 0.015 0.000 0.763 841 L CB -0.426 41.640 42.059 0.012 0.000 0.908 841 L HN 0.215 nan 8.230 nan 0.000 0.437 842 I N -0.478 120.097 120.570 0.009 0.000 2.252 842 I HA -0.213 3.960 4.170 0.004 0.000 0.245 842 I C 2.494 178.618 176.117 0.011 0.000 1.102 842 I CA 0.885 62.189 61.300 0.006 0.000 1.385 842 I CB -0.192 37.809 38.000 0.002 0.000 1.064 842 I HN 0.006 nan 8.210 nan 0.000 0.414 843 V N 1.311 121.233 119.914 0.013 0.000 2.261 843 V HA -0.287 3.836 4.120 0.004 0.000 0.246 843 V C 2.335 178.443 176.094 0.023 0.000 1.047 843 V CA 1.954 64.264 62.300 0.017 0.000 1.015 843 V CB -0.440 31.392 31.823 0.015 0.000 0.642 843 V HN 0.313 nan 8.190 nan 0.000 0.446 844 I N 0.520 121.103 120.570 0.023 0.000 2.264 844 I HA -0.281 3.892 4.170 0.004 0.000 0.248 844 I C 2.666 178.804 176.117 0.036 0.000 1.111 844 I CA 1.527 62.843 61.300 0.026 0.000 1.382 844 I CB -0.622 37.392 38.000 0.024 0.000 1.060 844 I HN 0.307 nan 8.210 nan 0.000 0.418 845 A N 1.177 124.019 122.820 0.036 0.000 1.877 845 A HA -0.183 4.140 4.320 0.004 0.000 0.216 845 A C 2.290 179.914 177.584 0.065 0.000 1.186 845 A CA 1.600 53.664 52.037 0.046 0.000 0.620 845 A CB -0.803 18.217 19.000 0.033 0.000 0.822 845 A HN 0.397 nan 8.150 nan 0.000 0.443 846 I N -1.101 119.500 120.570 0.051 0.000 2.179 846 I HA -0.274 3.899 4.170 0.004 0.000 0.242 846 I C 2.764 178.944 176.117 0.104 0.000 1.088 846 I CA 1.526 62.868 61.300 0.070 0.000 1.357 846 I CB -0.450 37.572 38.000 0.037 0.000 1.051 846 I HN 0.269 nan 8.210 nan 0.000 0.409 847 R N 0.899 121.439 120.500 0.066 0.000 2.103 847 R HA -0.197 4.145 4.340 0.004 0.000 0.242 847 R C 2.494 178.825 176.300 0.051 0.000 1.142 847 R CA 1.724 57.855 56.100 0.052 0.000 0.960 847 R CB -0.581 29.738 30.300 0.032 0.000 0.858 847 R HN 0.415 nan 8.270 nan 0.000 0.439 848 A N 0.270 123.125 122.820 0.059 0.000 1.908 848 A HA -0.242 4.081 4.320 0.004 0.000 0.218 848 A C 2.015 179.635 177.584 0.059 0.000 1.181 848 A CA 1.453 53.519 52.037 0.048 0.000 0.627 848 A CB -0.801 18.231 19.000 0.053 0.000 0.818 848 A HN 0.529 nan 8.150 nan 0.000 0.445 849 Y N 0.588 120.882 120.300 -0.010 0.000 2.274 849 Y HA -0.129 4.423 4.550 0.003 0.000 0.290 849 Y C 1.824 177.712 175.900 -0.021 0.000 1.145 849 Y CA 1.694 59.785 58.100 -0.014 0.000 1.203 849 Y CB -0.232 38.221 38.460 -0.013 0.000 0.984 849 Y HN 0.232 nan 8.280 nan 0.000 0.533 850 L N -0.378 120.816 121.223 -0.048 0.000 2.093 850 L HA -0.181 4.161 4.340 0.004 0.000 0.208 850 L C 2.117 178.881 176.870 -0.177 0.000 1.085 850 L CA 1.216 55.979 54.840 -0.128 0.000 0.755 850 L CB -0.652 41.405 42.059 -0.003 0.000 0.904 850 L HN 0.152 nan 8.230 nan 0.000 0.435 851 D N 0.635 120.967 120.400 -0.114 0.000 2.088 851 D HA -0.247 4.396 4.640 0.004 0.000 0.191 851 D C 1.996 178.212 176.300 -0.140 0.000 0.992 851 D CA 1.478 55.417 54.000 -0.102 0.000 0.831 851 D CB -0.267 40.498 40.800 -0.059 0.000 0.973 851 D HN 0.216 nan 8.370 nan 0.000 0.447 852 K N 0.218 120.524 120.400 -0.156 0.000 2.034 852 K HA -0.214 4.108 4.320 0.004 0.000 0.214 852 K C 2.123 178.603 176.600 -0.200 0.000 1.051 852 K CA 1.165 57.357 56.287 -0.159 0.000 0.931 852 K CB -0.329 32.080 32.500 -0.152 0.000 0.715 852 K HN -0.001 nan 8.250 nan 0.000 0.446 853 L N 1.758 122.790 121.223 -0.317 0.000 2.141 853 L HA -0.109 4.233 4.340 0.004 0.000 0.209 853 L C 1.912 178.650 176.870 -0.220 0.000 1.094 853 L CA 1.591 56.252 54.840 -0.299 0.000 0.763 853 L CB -0.857 40.937 42.059 -0.441 0.000 0.908 853 L HN 0.304 nan 8.230 nan 0.000 0.437 854 N N -0.031 118.543 118.700 -0.210 0.000 2.080 854 N HA -0.204 4.539 4.740 0.004 0.000 0.189 854 N C 1.821 177.255 175.510 -0.125 0.000 1.036 854 N CA 1.362 54.309 53.050 -0.172 0.000 0.846 854 N CB -0.066 38.334 38.487 -0.144 0.000 1.015 854 N HN 0.279 nan 8.380 nan 0.000 0.423 855 K N 0.146 120.482 120.400 -0.106 0.000 2.432 855 K HA 0.052 4.374 4.320 0.004 0.000 0.196 855 K C 1.254 177.810 176.600 -0.072 0.000 1.038 855 K CA 0.709 56.949 56.287 -0.078 0.000 0.986 855 K CB 0.083 32.543 32.500 -0.066 0.000 0.782 855 K HN 0.242 nan 8.250 nan 0.000 0.485 856 S N 0.078 115.727 115.700 -0.086 0.000 2.575 856 S HA 0.047 4.519 4.470 0.004 0.000 0.215 856 S C 0.136 174.697 174.600 -0.066 0.000 0.966 856 S CA -0.493 57.664 58.200 -0.072 0.000 0.911 856 S CB -0.346 62.806 63.200 -0.079 0.000 0.780 856 S HN 0.257 nan 8.310 nan 0.000 0.514 861 N N -0.564 118.152 118.700 0.027 0.000 3.249 861 N HA 0.331 5.074 4.740 0.004 0.000 0.254 861 N C -0.507 175.058 175.510 0.092 0.000 1.527 861 N CA -0.523 52.551 53.050 0.041 0.000 0.919 861 N CB 0.531 39.034 38.487 0.028 0.000 3.007 861 N HN 0.108 nan 8.380 nan 0.000 0.380 862 R N 1.406 121.953 120.500 0.079 0.000 2.489 862 R HA 0.133 4.475 4.340 0.004 0.000 0.287 862 R C 0.030 176.397 176.300 0.112 0.000 1.053 862 R CA 0.192 56.347 56.100 0.092 0.000 1.036 862 R CB -0.344 29.957 30.300 0.002 0.000 0.966 862 R HN 0.494 nan 8.270 nan 0.000 0.432 863 H N 3.185 122.249 119.070 -0.009 0.000 2.497 863 H HA 0.291 4.849 4.556 0.004 0.000 0.348 863 H C 0.011 175.335 175.328 -0.008 0.000 1.335 863 H CA -0.910 55.133 56.048 -0.009 0.000 1.395 863 H CB 0.158 29.914 29.762 -0.010 0.000 1.658 863 H HN 0.400 nan 8.280 nan 0.000 0.613 864 L N 0.131 121.402 121.223 0.079 0.000 2.452 864 L HA 0.184 4.527 4.340 0.004 0.000 0.267 864 L C 1.671 178.518 176.870 -0.038 0.000 1.188 864 L CA -0.107 54.736 54.840 0.004 0.000 0.821 864 L CB 0.488 42.558 42.059 0.019 0.000 1.102 864 L HN 0.803 nan 8.230 nan 0.000 0.470 865 A N 1.129 123.919 122.820 -0.051 0.000 2.015 865 A HA -0.134 4.189 4.320 0.004 0.000 0.219 865 A C 2.290 179.838 177.584 -0.061 0.000 1.163 865 A CA 1.559 53.563 52.037 -0.053 0.000 0.646 865 A CB -0.562 18.419 19.000 -0.032 0.000 0.806 865 A HN 0.896 nan 8.150 nan 0.000 0.448 866 S N -0.476 115.171 115.700 -0.089 0.000 2.387 866 S HA -0.084 4.388 4.470 0.004 0.000 0.226 866 S C 1.690 176.250 174.600 -0.068 0.000 1.026 866 S CA 1.301 59.414 58.200 -0.145 0.000 0.972 866 S CB -0.726 62.344 63.200 -0.216 0.000 0.814 866 S HN 0.224 nan 8.310 nan 0.000 0.477 867 V N 2.064 121.981 119.914 0.005 0.000 2.453 867 V HA -0.056 4.066 4.120 0.004 0.000 0.247 867 V C 2.851 178.993 176.094 0.079 0.000 1.048 867 V CA 1.992 64.344 62.300 0.087 0.000 1.049 867 V CB -0.900 31.033 31.823 0.183 0.000 0.672 867 V HN 0.489 nan 8.190 nan 0.000 0.457 868 E N 0.829 121.051 120.200 0.037 0.000 2.118 868 E HA -0.253 4.099 4.350 0.004 0.000 0.195 868 E C 2.062 178.666 176.600 0.007 0.000 0.992 868 E CA 1.540 57.941 56.400 0.003 0.000 0.804 868 E CB -0.196 29.458 29.700 -0.077 0.000 0.741 868 E HN 0.389 nan 8.360 nan 0.000 0.458 869 K N -0.053 120.343 120.400 -0.006 0.000 2.025 869 K HA 0.032 4.355 4.320 0.004 0.000 0.207 869 K C 2.061 178.665 176.600 0.006 0.000 1.049 869 K CA 1.209 57.494 56.287 -0.002 0.000 0.933 869 K CB -0.441 32.049 32.500 -0.016 0.000 0.714 869 K HN 0.209 nan 8.250 nan 0.000 0.438 870 L N -0.043 121.181 121.223 0.001 0.000 2.083 870 L HA -0.147 4.195 4.340 0.004 0.000 0.209 870 L C 2.350 179.240 176.870 0.034 0.000 1.083 870 L CA 1.206 56.053 54.840 0.012 0.000 0.752 870 L CB -0.623 41.440 42.059 0.008 0.000 0.899 870 L HN 0.213 nan 8.230 nan 0.000 0.433 871 A N 0.335 123.184 122.820 0.048 0.000 1.841 871 A HA -0.249 4.074 4.320 0.004 0.000 0.216 871 A C 2.547 180.153 177.584 0.038 0.000 1.199 871 A CA 2.161 54.231 52.037 0.054 0.000 0.621 871 A CB -1.033 18.011 19.000 0.074 0.000 0.835 871 A HN 0.385 nan 8.150 nan 0.000 0.445 872 A N -0.510 122.329 122.820 0.031 0.000 1.877 872 A HA -0.055 4.268 4.320 0.004 0.000 0.216 872 A C 2.123 179.720 177.584 0.022 0.000 1.186 872 A CA 1.596 53.648 52.037 0.024 0.000 0.620 872 A CB -0.743 18.268 19.000 0.019 0.000 0.822 872 A HN 0.495 nan 8.150 nan 0.000 0.443 873 L N -0.413 120.823 121.223 0.021 0.000 2.456 873 L HA -0.106 4.236 4.340 0.004 0.000 0.224 873 L C 2.219 179.101 176.870 0.019 0.000 1.148 873 L CA 0.349 55.201 54.840 0.019 0.000 0.825 873 L CB -0.349 41.722 42.059 0.020 0.000 0.937 873 L HN 0.257 nan 8.230 nan 0.000 0.450 874 V N -0.699 119.228 119.914 0.021 0.000 2.379 874 V HA -0.091 4.032 4.120 0.004 0.000 0.243 874 V C 1.401 177.507 176.094 0.019 0.000 1.035 874 V CA 0.775 63.088 62.300 0.021 0.000 1.035 874 V CB -0.091 31.748 31.823 0.026 0.000 0.673 874 V HN 0.399 nan 8.190 nan 0.000 0.457 875 E N 0.000 120.212 120.200 0.020 0.000 2.725 875 E HA 0.000 4.353 4.350 0.004 0.000 0.291 875 E CA 0.000 56.410 56.400 0.017 0.000 0.976 875 E CB 0.000 29.711 29.700 0.019 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440