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 3llt_1_A DATA FIRST_RESID 535 DATA SEQUENCE DEIVHFSWKK GMLLNNAFLV IRKMGDGTFG RVLLCQHIDN KKYYAVKVVR DATA SEQUENCE NIKKYTRSAK IEADILKKIQ NDDINNNNIV KYHGKFMYYD HMCLIFEPLG DATA SEQUENCE PSLYEIITRN NYNGFHIEDI KLYCIEILKA LNYLRKMSLT HTDLKPENIL DATA SEQUENCE LDDPYFEKSL ITVRRVTDGK KIQIYRTKST GIKLIDFGCA TFKSDYHGSI DATA SEQUENCE INTRQYRAPE VILNLGWDVS SDMWSFGCVL AELYTGSLLF RTHEHMEHLA DATA SEQUENCE MMESIIQPIP KNMLYEATKT NGSKYVNKDE LKLAWPENAS SINSIKHVKK DATA SEQUENCE CLPLYKIIKH ELFCDFLYSI LQIDPTLRPS PAELLKHKFL 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 535 D HA 0.000 nan 4.640 nan 0.000 0.175 535 D C 0.000 176.331 176.300 0.052 0.000 2.045 535 D CA 0.000 54.015 54.000 0.025 0.000 0.868 535 D CB 0.000 40.815 40.800 0.025 0.000 0.688 536 E N -0.254 120.009 120.200 0.105 0.000 2.481 536 E HA 0.158 4.508 4.350 -0.001 0.000 0.195 536 E C 1.404 178.126 176.600 0.204 0.000 1.047 536 E CA 0.606 57.139 56.400 0.222 0.000 0.867 536 E CB -0.210 29.602 29.700 0.187 0.000 0.858 536 E HN 0.635 nan 8.360 nan 0.000 0.513 537 I N 0.564 121.201 120.570 0.111 0.000 2.676 537 I HA -0.161 4.009 4.170 -0.001 0.000 0.259 537 I C 1.590 177.759 176.117 0.086 0.000 1.194 537 I CA 0.331 61.684 61.300 0.089 0.000 1.473 537 I CB 0.012 38.040 38.000 0.047 0.000 1.096 537 I HN 0.056 nan 8.210 nan 0.000 0.443 538 V N 0.211 120.154 119.914 0.048 0.000 2.720 538 V HA -0.204 3.915 4.120 -0.001 0.000 0.256 538 V C 1.398 177.510 176.094 0.029 0.000 1.082 538 V CA 1.174 63.479 62.300 0.007 0.000 1.101 538 V CB -1.176 30.609 31.823 -0.064 0.000 0.693 538 V HN 0.377 nan 8.190 nan 0.000 0.479 539 H N -0.917 118.239 119.070 0.144 0.000 2.671 539 H HA 0.136 4.691 4.556 -0.001 0.000 0.372 539 H C 0.012 175.488 175.328 0.248 0.000 1.227 539 H CA -0.845 55.322 56.048 0.199 0.000 1.426 539 H CB 0.323 30.186 29.762 0.168 0.000 1.480 539 H HN 0.308 nan 8.280 nan 0.000 0.611 540 F N 1.209 121.330 119.950 0.285 0.000 2.604 540 F HA -0.116 4.411 4.527 -0.001 0.000 0.393 540 F C 0.198 176.146 175.800 0.247 0.000 1.043 540 F CA 0.107 58.200 58.000 0.154 0.000 1.227 540 F CB 0.335 39.296 39.000 -0.065 0.000 1.016 540 F HN 0.205 nan 8.300 nan 0.000 0.556 541 S N 7.919 123.318 115.700 -0.501 0.000 2.474 541 S HA 0.227 4.696 4.470 -0.001 0.000 0.276 541 S C -0.579 173.544 174.600 -0.795 0.000 1.227 541 S CA -0.514 57.411 58.200 -0.457 0.000 1.050 541 S CB 0.174 63.211 63.200 -0.271 0.000 0.939 541 S HN 0.687 nan 8.310 nan 0.000 0.490 542 W N 1.841 122.825 121.300 -0.526 0.000 2.992 542 W HA 0.843 5.502 4.660 -0.001 0.000 0.342 542 W C -1.171 175.269 176.519 -0.130 0.000 1.176 542 W CA -1.276 55.869 57.345 -0.335 0.000 1.118 542 W CB 1.111 30.506 29.460 -0.109 0.000 1.457 542 W HN 0.392 nan 8.180 nan 0.000 0.573 543 K N 1.259 121.728 120.400 0.116 0.000 2.546 543 K HA 0.242 4.561 4.320 -0.001 0.000 0.264 543 K C -0.851 175.906 176.600 0.262 0.000 0.937 543 K CA -0.754 55.501 56.287 -0.055 0.000 0.833 543 K CB 2.693 35.144 32.500 -0.081 0.000 1.378 543 K HN 0.431 nan 8.250 nan 0.000 0.432 544 K N 1.049 121.577 120.400 0.214 0.000 2.451 544 K HA 0.224 4.543 4.320 -0.001 0.000 0.280 544 K C 0.414 177.113 176.600 0.165 0.000 1.020 544 K CA 1.654 58.099 56.287 0.263 0.000 1.008 544 K CB 0.042 32.665 32.500 0.205 0.000 0.917 544 K HN 0.764 nan 8.250 nan 0.000 0.478 545 G N 3.417 112.317 108.800 0.167 0.000 2.176 545 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.232 545 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.232 545 G C 0.236 175.212 174.900 0.127 0.000 0.986 545 G CA -0.117 45.056 45.100 0.122 0.000 0.643 545 G HN 0.579 nan 8.290 nan 0.000 0.522 546 M N 0.966 120.665 119.600 0.166 0.000 2.250 546 M HA 0.302 4.781 4.480 -0.001 0.000 0.337 546 M C 0.248 176.637 176.300 0.148 0.000 1.161 546 M CA 0.482 55.887 55.300 0.174 0.000 1.088 546 M CB 0.717 33.455 32.600 0.229 0.000 1.639 546 M HN 0.191 nan 8.290 nan 0.000 0.447 547 L N 6.477 127.789 121.223 0.149 0.000 2.353 547 L HA 0.458 4.797 4.340 -0.001 0.000 0.270 547 L C -1.560 175.400 176.870 0.150 0.000 1.003 547 L CA -0.474 54.435 54.840 0.115 0.000 0.862 547 L CB 0.807 42.917 42.059 0.084 0.000 1.221 547 L HN 0.676 nan 8.230 nan 0.000 0.430 548 L N 5.456 126.745 121.223 0.111 0.000 2.276 548 L HA 0.346 4.685 4.340 -0.001 0.000 0.286 548 L C 1.298 178.194 176.870 0.044 0.000 1.061 548 L CA -0.284 54.619 54.840 0.105 0.000 0.807 548 L CB 0.782 42.867 42.059 0.044 0.000 1.177 548 L HN 0.761 nan 8.230 nan 0.000 0.429 549 N N 3.106 121.864 118.700 0.096 0.000 2.721 549 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 549 N C 0.361 175.759 175.510 -0.188 0.000 1.072 549 N CA 0.693 53.648 53.050 -0.159 0.000 0.710 549 N CB -0.473 37.578 38.487 -0.727 0.000 0.993 549 N HN 0.927 nan 8.380 nan 0.000 0.547 550 N N -1.802 116.842 118.700 -0.093 0.000 2.710 550 N HA -0.272 4.467 4.740 -0.001 0.000 0.249 550 N C 0.146 175.503 175.510 -0.256 0.000 1.059 550 N CA 1.664 54.639 53.050 -0.125 0.000 0.720 550 N CB -1.084 37.346 38.487 -0.096 0.000 0.983 550 N HN 0.660 nan 8.380 nan 0.000 0.544 551 A N -1.652 120.943 122.820 -0.376 0.000 1.633 551 A HA 0.345 4.665 4.320 -0.001 0.000 0.212 551 A C -0.074 176.964 177.584 -0.910 0.000 1.823 551 A CA -0.134 51.409 52.037 -0.822 0.000 1.343 551 A CB 0.066 18.407 19.000 -1.098 0.000 1.309 551 A HN 0.098 nan 8.150 nan 0.000 0.404 552 F N 0.889 120.625 119.950 -0.356 0.000 2.405 552 F HA 0.590 5.116 4.527 -0.001 0.000 0.355 552 F C -0.151 175.602 175.800 -0.078 0.000 1.121 552 F CA -0.735 57.157 58.000 -0.180 0.000 1.112 552 F CB 1.604 40.555 39.000 -0.080 0.000 1.126 552 F HN 0.155 nan 8.300 nan 0.000 0.481 553 L N 5.399 126.687 121.223 0.108 0.000 2.255 553 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 553 L C -0.554 176.403 176.870 0.146 0.000 1.046 553 L CA -0.357 54.542 54.840 0.099 0.000 0.816 553 L CB 0.700 42.788 42.059 0.050 0.000 1.197 553 L HN 0.350 nan 8.230 nan 0.000 0.427 554 V N 7.468 127.472 119.914 0.150 0.000 2.529 554 V HA 0.035 4.155 4.120 -0.001 0.000 0.292 554 V C 1.146 177.336 176.094 0.160 0.000 1.028 554 V CA 0.567 62.953 62.300 0.142 0.000 1.074 554 V CB 0.725 32.657 31.823 0.181 0.000 0.958 554 V HN 0.820 nan 8.190 nan 0.000 0.481 555 I N 4.273 124.918 120.570 0.125 0.000 3.132 555 I HA 0.251 4.420 4.170 -0.001 0.000 0.255 555 I C 1.000 177.205 176.117 0.147 0.000 1.118 555 I CA 0.344 61.733 61.300 0.148 0.000 1.463 555 I CB 0.246 38.339 38.000 0.156 0.000 1.356 555 I HN 0.724 nan 8.210 nan 0.000 0.463 556 R N 0.588 121.085 120.500 -0.005 0.000 2.747 556 R HA 0.444 4.783 4.340 -0.001 0.000 0.272 556 R C -1.129 174.917 176.300 -0.423 0.000 1.032 556 R CA -0.948 55.100 56.100 -0.087 0.000 0.896 556 R CB 1.384 31.720 30.300 0.060 0.000 1.253 556 R HN -0.243 nan 8.270 nan 0.000 0.461 557 K N 0.851 120.992 120.400 -0.431 0.000 2.205 557 K HA 0.284 4.603 4.320 -0.001 0.000 0.279 557 K C 0.270 176.768 176.600 -0.171 0.000 1.027 557 K CA -0.342 55.706 56.287 -0.398 0.000 0.932 557 K CB 1.044 33.401 32.500 -0.237 0.000 1.032 557 K HN 0.683 nan 8.250 nan 0.000 0.466 558 M N 1.617 121.116 119.600 -0.168 0.000 2.552 558 M HA 0.238 4.718 4.480 -0.001 0.000 0.264 558 M C 0.722 176.960 176.300 -0.103 0.000 1.159 558 M CA 0.267 55.498 55.300 -0.114 0.000 1.176 558 M CB 0.983 33.519 32.600 -0.106 0.000 1.327 558 M HN 0.792 nan 8.290 nan 0.000 0.481 559 G N -0.231 108.497 108.800 -0.119 0.000 2.387 559 G HA2 0.315 4.274 3.960 -0.001 0.000 0.294 559 G HA3 0.315 4.274 3.960 -0.001 0.000 0.294 559 G C -2.361 172.452 174.900 -0.145 0.000 1.509 559 G CA -0.765 44.271 45.100 -0.107 0.000 0.806 559 G HN -0.009 nan 8.290 nan 0.000 0.546 560 D N -0.416 119.898 120.400 -0.143 0.000 2.350 560 D HA 0.669 5.308 4.640 -0.001 0.000 0.245 560 D C 0.618 176.824 176.300 -0.157 0.000 1.036 560 D CA 0.213 54.071 54.000 -0.236 0.000 0.848 560 D CB 2.177 42.833 40.800 -0.240 0.000 1.307 560 D HN 0.636 nan 8.370 nan 0.000 0.469 561 G N -0.636 108.068 108.800 -0.160 0.000 2.890 561 G HA2 0.358 4.317 3.960 -0.001 0.000 0.189 561 G HA3 0.358 4.317 3.960 -0.001 0.000 0.189 561 G C 0.832 175.728 174.900 -0.006 0.000 1.342 561 G CA -0.001 45.057 45.100 -0.069 0.000 1.026 561 G HN 0.408 nan 8.290 nan 0.000 0.579 562 T N -3.018 111.411 114.554 -0.209 0.000 3.037 562 T HA 0.242 4.591 4.350 -0.001 0.000 0.251 562 T C 1.480 175.833 174.700 -0.578 0.000 1.079 562 T CA 0.512 62.355 62.100 -0.428 0.000 1.067 562 T CB -0.143 68.270 68.868 -0.758 0.000 0.948 562 T HN 0.232 nan 8.240 nan 0.000 0.496 563 F N 1.596 121.510 119.950 -0.061 0.000 2.602 563 F HA 0.561 5.088 4.527 -0.001 0.000 0.284 563 F C 1.518 177.364 175.800 0.077 0.000 1.111 563 F CA -0.474 57.405 58.000 -0.202 0.000 1.405 563 F CB 0.405 39.224 39.000 -0.301 0.000 1.121 563 F HN 0.353 nan 8.300 nan 0.000 0.603 564 G N 0.369 109.351 108.800 0.305 0.000 2.612 564 G HA2 0.573 4.532 3.960 -0.001 0.000 0.298 564 G HA3 0.573 4.532 3.960 -0.001 0.000 0.298 564 G C -1.764 173.114 174.900 -0.036 0.000 1.336 564 G CA -0.843 44.377 45.100 0.200 0.000 0.953 564 G HN -0.008 nan 8.290 nan 0.000 0.482 565 R N 1.101 121.564 120.500 -0.063 0.000 2.338 565 R HA 0.575 4.914 4.340 -0.001 0.000 0.317 565 R C -1.189 175.030 176.300 -0.136 0.000 0.968 565 R CA -0.458 55.514 56.100 -0.213 0.000 0.849 565 R CB 1.610 31.836 30.300 -0.124 0.000 1.128 565 R HN 0.266 nan 8.270 nan 0.000 0.448 566 V N 7.067 126.885 119.914 -0.159 0.000 2.350 566 V HA 0.322 4.441 4.120 -0.001 0.000 0.276 566 V C -0.127 175.857 176.094 -0.183 0.000 1.028 566 V CA -0.572 61.654 62.300 -0.124 0.000 0.860 566 V CB 1.102 32.867 31.823 -0.098 0.000 0.990 566 V HN 0.661 nan 8.190 nan 0.000 0.453 567 L N 5.291 126.401 121.223 -0.187 0.000 2.329 567 L HA 0.551 4.890 4.340 -0.001 0.000 0.279 567 L C -0.380 176.421 176.870 -0.114 0.000 1.014 567 L CA -0.861 53.823 54.840 -0.260 0.000 0.814 567 L CB 1.837 43.693 42.059 -0.339 0.000 1.257 567 L HN 0.454 nan 8.230 nan 0.000 0.424 568 L N 2.975 124.139 121.223 -0.097 0.000 2.361 568 L HA 0.339 4.679 4.340 -0.001 0.000 0.278 568 L C -0.693 176.238 176.870 0.103 0.000 1.113 568 L CA 0.500 55.357 54.840 0.027 0.000 0.849 568 L CB 0.407 42.476 42.059 0.016 0.000 1.155 568 L HN 0.635 nan 8.230 nan 0.000 0.452 569 C N 4.156 123.583 119.300 0.211 0.000 2.634 569 C HA 0.520 4.979 4.460 -0.001 0.000 0.313 569 C C -0.276 174.914 174.990 0.333 0.000 1.198 569 C CA -0.783 58.401 59.018 0.275 0.000 1.605 569 C CB 1.765 29.700 27.740 0.325 0.000 2.196 569 C HN 0.799 nan 8.230 nan 0.000 0.486 570 Q N 1.747 121.665 119.800 0.196 0.000 2.322 570 Q HA 0.260 4.599 4.340 -0.001 0.000 0.265 570 Q C -0.626 175.402 176.000 0.047 0.000 0.985 570 Q CA -0.303 55.489 55.803 -0.017 0.000 0.849 570 Q CB 0.768 29.350 28.738 -0.259 0.000 1.274 570 Q HN 0.867 nan 8.270 nan 0.000 0.449 571 H N 5.346 124.401 119.070 -0.024 0.000 2.848 571 H HA 0.056 4.612 4.556 -0.001 0.000 0.317 571 H C 1.031 176.240 175.328 -0.198 0.000 1.046 571 H CA 0.432 56.344 56.048 -0.227 0.000 1.470 571 H CB 0.808 30.457 29.762 -0.189 0.000 1.483 571 H HN 0.807 nan 8.280 nan 0.000 0.548 572 I N 0.779 121.184 120.570 -0.274 0.000 3.291 572 I HA -0.043 4.126 4.170 -0.001 0.000 0.279 572 I C 0.548 176.647 176.117 -0.031 0.000 1.294 572 I CA 0.564 61.785 61.300 -0.133 0.000 1.428 572 I CB 0.135 38.038 38.000 -0.161 0.000 1.070 572 I HN 0.269 nan 8.210 nan 0.000 0.478 573 D N 1.925 122.405 120.400 0.134 0.000 2.262 573 D HA -0.062 4.577 4.640 -0.001 0.000 0.212 573 D C 1.607 177.925 176.300 0.029 0.000 0.964 573 D CA 1.108 55.166 54.000 0.097 0.000 0.875 573 D CB -0.067 40.814 40.800 0.135 0.000 0.996 573 D HN 0.601 nan 8.370 nan 0.000 0.497 574 N N -0.299 118.416 118.700 0.025 0.000 2.227 574 N HA -0.014 4.725 4.740 -0.001 0.000 0.196 574 N C 0.470 175.946 175.510 -0.057 0.000 1.142 574 N CA 0.163 53.180 53.050 -0.056 0.000 0.887 574 N CB 0.447 38.857 38.487 -0.129 0.000 1.022 574 N HN -0.208 nan 8.380 nan 0.000 0.500 575 K N -0.901 119.466 120.400 -0.055 0.000 3.547 575 K HA -0.203 4.116 4.320 -0.001 0.000 0.309 575 K C -0.536 175.898 176.600 -0.277 0.000 1.324 575 K CA 0.831 57.032 56.287 -0.144 0.000 0.988 575 K CB -1.861 30.581 32.500 -0.097 0.000 1.261 575 K HN 0.471 nan 8.250 nan 0.000 0.444 576 K N 0.496 120.776 120.400 -0.200 0.000 2.319 576 K HA 0.204 4.523 4.320 -0.001 0.000 0.265 576 K C 0.072 176.397 176.600 -0.458 0.000 1.000 576 K CA 0.062 56.170 56.287 -0.297 0.000 0.943 576 K CB 0.198 32.505 32.500 -0.321 0.000 0.950 576 K HN -0.030 nan 8.250 nan 0.000 0.485 577 Y N 1.214 121.316 120.300 -0.329 0.000 2.334 577 Y HA 0.292 4.841 4.550 -0.001 0.000 0.328 577 Y C -0.540 175.109 175.900 -0.419 0.000 1.130 577 Y CA -0.258 57.716 58.100 -0.210 0.000 1.163 577 Y CB 0.877 39.279 38.460 -0.096 0.000 1.207 577 Y HN 0.382 nan 8.280 nan 0.000 0.471 578 Y N 0.196 120.672 120.300 0.293 0.000 2.553 578 Y HA 0.670 5.220 4.550 -0.001 0.000 0.347 578 Y C -0.451 175.553 175.900 0.174 0.000 1.019 578 Y CA -1.666 56.579 58.100 0.242 0.000 1.032 578 Y CB 1.799 40.430 38.460 0.285 0.000 1.284 578 Y HN 0.605 nan 8.280 nan 0.000 0.466 579 A N 2.045 125.064 122.820 0.331 0.000 2.260 579 A HA 0.649 4.968 4.320 -0.001 0.000 0.312 579 A C -1.132 176.581 177.584 0.215 0.000 1.321 579 A CA -0.548 51.619 52.037 0.215 0.000 0.928 579 A CB -0.145 18.965 19.000 0.183 0.000 1.158 579 A HN 0.504 nan 8.150 nan 0.000 0.542 580 V N 3.825 123.775 119.914 0.061 0.000 2.350 580 V HA 0.242 4.362 4.120 -0.001 0.000 0.276 580 V C 0.405 176.477 176.094 -0.036 0.000 1.028 580 V CA -0.513 61.750 62.300 -0.063 0.000 0.860 580 V CB 1.154 32.839 31.823 -0.230 0.000 0.990 580 V HN 0.876 nan 8.190 nan 0.000 0.453 581 K N 4.589 125.025 120.400 0.060 0.000 2.284 581 K HA 0.454 4.773 4.320 -0.001 0.000 0.287 581 K C -0.844 175.719 176.600 -0.062 0.000 1.081 581 K CA -0.384 55.937 56.287 0.057 0.000 0.910 581 K CB 0.962 33.614 32.500 0.253 0.000 1.088 581 K HN 0.525 nan 8.250 nan 0.000 0.478 582 V N 5.831 125.679 119.914 -0.111 0.000 2.334 582 V HA 0.139 4.258 4.120 -0.001 0.000 0.267 582 V C 0.068 176.182 176.094 0.033 0.000 1.040 582 V CA -0.905 61.290 62.300 -0.175 0.000 0.866 582 V CB 0.966 32.522 31.823 -0.445 0.000 1.019 582 V HN 0.484 nan 8.190 nan 0.000 0.468 583 V N 5.900 125.879 119.914 0.109 0.000 2.732 583 V HA 0.305 4.424 4.120 -0.001 0.000 0.297 583 V C 0.971 177.302 176.094 0.395 0.000 1.060 583 V CA -0.736 61.701 62.300 0.230 0.000 1.038 583 V CB 0.781 32.709 31.823 0.175 0.000 1.003 583 V HN 0.805 nan 8.190 nan 0.000 0.481 584 R N 2.956 123.694 120.500 0.398 0.000 2.734 584 R HA 0.056 4.395 4.340 -0.001 0.000 0.266 584 R C 1.261 177.725 176.300 0.275 0.000 1.044 584 R CA -0.329 56.023 56.100 0.420 0.000 1.128 584 R CB 0.146 30.655 30.300 0.350 0.000 1.010 584 R HN 0.668 nan 8.270 nan 0.000 0.461 585 N N 1.546 120.318 118.700 0.120 0.000 2.132 585 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 585 N C 0.687 176.188 175.510 -0.015 0.000 1.015 585 N CA 1.156 54.140 53.050 -0.110 0.000 0.864 585 N CB -0.315 38.137 38.487 -0.058 0.000 1.006 585 N HN 0.463 nan 8.380 nan 0.000 0.430 586 I N 1.885 122.486 120.570 0.051 0.000 2.919 586 I HA -0.158 4.011 4.170 -0.001 0.000 0.303 586 I C 1.813 177.899 176.117 -0.052 0.000 1.221 586 I CA 0.312 61.584 61.300 -0.046 0.000 1.444 586 I CB 0.489 38.368 38.000 -0.201 0.000 1.331 586 I HN 0.067 nan 8.210 nan 0.000 0.572 587 K N 6.241 126.591 120.400 -0.082 0.000 2.148 587 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 587 K C 1.974 178.540 176.600 -0.055 0.000 1.050 587 K CA 1.316 57.572 56.287 -0.051 0.000 0.942 587 K CB 0.090 32.561 32.500 -0.048 0.000 0.724 587 K HN 0.686 nan 8.250 nan 0.000 0.446 588 K N -0.825 119.495 120.400 -0.133 0.000 2.155 588 K HA -0.145 4.175 4.320 -0.001 0.000 0.203 588 K C 1.333 177.937 176.600 0.007 0.000 1.052 588 K CA 1.113 57.335 56.287 -0.109 0.000 0.948 588 K CB -0.237 32.155 32.500 -0.180 0.000 0.728 588 K HN 0.082 nan 8.250 nan 0.000 0.448 589 Y N 2.535 122.851 120.300 0.027 0.000 2.457 589 Y HA 0.020 4.569 4.550 -0.001 0.000 0.292 589 Y C 2.405 178.307 175.900 0.003 0.000 1.125 589 Y CA 0.633 58.746 58.100 0.021 0.000 1.254 589 Y CB -0.704 37.836 38.460 0.134 0.000 1.012 589 Y HN 0.103 nan 8.280 nan 0.000 0.555 590 T N -0.301 114.340 114.554 0.145 0.000 2.777 590 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 590 T C 2.461 177.186 174.700 0.043 0.000 1.040 590 T CA 1.960 64.106 62.100 0.077 0.000 1.141 590 T CB -0.363 68.531 68.868 0.043 0.000 0.868 590 T HN 0.423 nan 8.240 nan 0.000 0.444 591 R N 1.820 122.339 120.500 0.031 0.000 2.075 591 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 591 R C 2.694 178.998 176.300 0.006 0.000 1.126 591 R CA 2.129 58.236 56.100 0.013 0.000 0.963 591 R CB -1.664 28.639 30.300 0.004 0.000 0.858 591 R HN 0.673 nan 8.270 nan 0.000 0.435 592 S N -0.100 115.603 115.700 0.005 0.000 2.406 592 S HA 0.152 4.622 4.470 -0.001 0.000 0.228 592 S C 2.478 177.048 174.600 -0.050 0.000 1.020 592 S CA 1.004 59.182 58.200 -0.037 0.000 0.965 592 S CB -0.258 62.887 63.200 -0.091 0.000 0.798 592 S HN 0.810 nan 8.310 nan 0.000 0.488 593 A N 2.229 125.035 122.820 -0.024 0.000 1.972 593 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 593 A C 2.248 179.821 177.584 -0.018 0.000 1.169 593 A CA 1.402 53.431 52.037 -0.015 0.000 0.635 593 A CB -0.519 18.494 19.000 0.021 0.000 0.810 593 A HN 0.568 nan 8.150 nan 0.000 0.446 594 K N -0.413 119.982 120.400 -0.009 0.000 2.097 594 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 594 K C 1.724 178.314 176.600 -0.017 0.000 1.050 594 K CA 1.186 57.468 56.287 -0.008 0.000 0.938 594 K CB -0.234 32.267 32.500 0.003 0.000 0.718 594 K HN 0.402 nan 8.250 nan 0.000 0.442 595 I N 1.447 122.008 120.570 -0.014 0.000 2.252 595 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 595 I C 2.384 178.487 176.117 -0.024 0.000 1.102 595 I CA 1.417 62.713 61.300 -0.006 0.000 1.385 595 I CB -1.075 36.928 38.000 0.005 0.000 1.064 595 I HN 0.311 nan 8.210 nan 0.000 0.414 596 E N 1.284 121.457 120.200 -0.045 0.000 2.058 596 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 596 E C 2.304 178.810 176.600 -0.157 0.000 0.997 596 E CA 1.569 57.933 56.400 -0.060 0.000 0.801 596 E CB 0.095 29.774 29.700 -0.035 0.000 0.746 596 E HN 0.424 nan 8.360 nan 0.000 0.450 597 A N 1.296 124.006 122.820 -0.184 0.000 1.908 597 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 597 A C 2.065 179.474 177.584 -0.292 0.000 1.181 597 A CA 1.845 53.672 52.037 -0.350 0.000 0.627 597 A CB -0.624 18.315 19.000 -0.101 0.000 0.818 597 A HN 0.388 nan 8.150 nan 0.000 0.445 598 D N -0.186 120.144 120.400 -0.115 0.000 2.097 598 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 598 D C 1.926 178.211 176.300 -0.025 0.000 0.984 598 D CA 1.420 55.393 54.000 -0.045 0.000 0.826 598 D CB -0.075 40.723 40.800 -0.003 0.000 0.973 598 D HN 0.495 nan 8.370 nan 0.000 0.460 599 I N 0.680 121.245 120.570 -0.008 0.000 2.179 599 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 599 I C 2.620 178.683 176.117 -0.089 0.000 1.088 599 I CA 0.598 61.935 61.300 0.061 0.000 1.357 599 I CB -0.202 37.820 38.000 0.037 0.000 1.051 599 I HN 0.009 nan 8.210 nan 0.000 0.409 600 L N 0.576 121.642 121.223 -0.261 0.000 2.042 600 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 600 L C 2.627 179.369 176.870 -0.214 0.000 1.076 600 L CA 1.536 56.147 54.840 -0.381 0.000 0.749 600 L CB -0.527 41.136 42.059 -0.660 0.000 0.893 600 L HN 0.217 nan 8.230 nan 0.000 0.432 601 K N 0.372 120.672 120.400 -0.167 0.000 2.097 601 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 601 K C 2.087 178.717 176.600 0.052 0.000 1.049 601 K CA 1.366 57.683 56.287 0.050 0.000 0.933 601 K CB 0.094 32.645 32.500 0.085 0.000 0.717 601 K HN 0.204 nan 8.250 nan 0.000 0.442 602 K N 0.454 120.878 120.400 0.039 0.000 2.148 602 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 602 K C 1.830 178.492 176.600 0.103 0.000 1.050 602 K CA 1.431 57.759 56.287 0.069 0.000 0.942 602 K CB -0.037 32.519 32.500 0.094 0.000 0.724 602 K HN 0.403 nan 8.250 nan 0.000 0.446 603 I N -1.588 119.032 120.570 0.083 0.000 3.883 603 I HA 0.081 4.250 4.170 -0.001 0.000 0.326 603 I C -0.256 175.964 176.117 0.173 0.000 1.283 603 I CA -0.455 60.931 61.300 0.142 0.000 1.161 603 I CB 0.158 38.177 38.000 0.031 0.000 1.012 603 I HN -0.160 nan 8.210 nan 0.000 0.421 604 Q N 3.922 123.779 119.800 0.095 0.000 2.297 604 Q HA 0.241 4.581 4.340 -0.001 0.000 0.267 604 Q C -0.650 175.393 176.000 0.071 0.000 1.006 604 Q CA 0.439 56.283 55.803 0.068 0.000 0.896 604 Q CB 1.126 29.906 28.738 0.069 0.000 1.186 604 Q HN 0.754 nan 8.270 nan 0.000 0.392 605 N N -0.318 118.391 118.700 0.014 0.000 3.167 605 N HA 0.388 5.128 4.740 -0.001 0.000 0.323 605 N C -0.963 174.532 175.510 -0.025 0.000 1.478 605 N CA -0.740 52.305 53.050 -0.008 0.000 0.753 605 N CB 0.702 39.127 38.487 -0.104 0.000 1.721 605 N HN 0.110 nan 8.380 nan 0.000 0.618 606 D N -1.958 118.425 120.400 -0.029 0.000 2.479 606 D HA 0.149 4.788 4.640 -0.001 0.000 0.218 606 D C -1.091 175.191 176.300 -0.029 0.000 1.177 606 D CA -0.175 53.816 54.000 -0.015 0.000 0.830 606 D CB 0.047 40.849 40.800 0.003 0.000 1.014 606 D HN 0.571 nan 8.370 nan 0.000 0.503 607 D N -0.255 120.105 120.400 -0.066 0.000 2.400 607 D HA -0.033 4.607 4.640 -0.001 0.000 0.238 607 D C 1.637 177.912 176.300 -0.042 0.000 1.157 607 D CA -0.126 53.833 54.000 -0.068 0.000 0.889 607 D CB 0.999 41.722 40.800 -0.128 0.000 1.199 607 D HN -0.174 nan 8.370 nan 0.000 0.436 608 I N 1.256 121.811 120.570 -0.026 0.000 2.163 608 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 608 I C 1.578 177.691 176.117 -0.006 0.000 1.085 608 I CA 1.139 62.433 61.300 -0.009 0.000 1.347 608 I CB -1.280 36.718 38.000 -0.003 0.000 1.044 608 I HN 0.556 nan 8.210 nan 0.000 0.408 609 N N 0.249 118.938 118.700 -0.017 0.000 2.276 609 N HA 0.067 4.806 4.740 -0.001 0.000 0.212 609 N C 0.603 176.098 175.510 -0.025 0.000 1.127 609 N CA 0.204 53.248 53.050 -0.008 0.000 0.834 609 N CB -0.402 38.083 38.487 -0.002 0.000 1.014 609 N HN 0.549 nan 8.380 nan 0.000 0.491 610 N N 1.916 120.585 118.700 -0.052 0.000 2.708 610 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 610 N C -0.826 174.583 175.510 -0.168 0.000 1.097 610 N CA 0.473 53.469 53.050 -0.090 0.000 0.710 610 N CB -1.364 37.102 38.487 -0.035 0.000 1.032 610 N HN 0.211 nan 8.380 nan 0.000 0.551 611 N N -0.132 118.449 118.700 -0.198 0.000 2.708 611 N HA -0.245 4.494 4.740 -0.001 0.000 0.249 611 N C -0.519 174.956 175.510 -0.059 0.000 1.097 611 N CA 1.250 54.169 53.050 -0.218 0.000 0.710 611 N CB -1.262 36.852 38.487 -0.622 0.000 1.032 611 N HN 0.694 nan 8.380 nan 0.000 0.551 612 N N -1.662 117.030 118.700 -0.014 0.000 2.725 612 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 612 N C -0.584 174.982 175.510 0.092 0.000 1.103 612 N CA 1.018 54.094 53.050 0.042 0.000 0.707 612 N CB -0.900 37.617 38.487 0.051 0.000 1.043 612 N HN 0.497 nan 8.380 nan 0.000 0.553 613 I N 0.204 120.826 120.570 0.087 0.000 2.412 613 I HA 0.265 4.434 4.170 -0.001 0.000 0.296 613 I C 1.168 177.354 176.117 0.116 0.000 0.987 613 I CA -1.002 60.387 61.300 0.149 0.000 1.180 613 I CB 1.540 39.605 38.000 0.107 0.000 1.340 613 I HN -0.166 nan 8.210 nan 0.000 0.455 614 V N 7.192 127.210 119.914 0.174 0.000 2.644 614 V HA -0.078 4.041 4.120 -0.001 0.000 0.305 614 V C 0.803 177.001 176.094 0.175 0.000 1.053 614 V CA 0.136 62.537 62.300 0.168 0.000 1.186 614 V CB -0.038 31.888 31.823 0.171 0.000 0.895 614 V HN 0.671 nan 8.190 nan 0.000 0.490 615 K N 6.381 126.862 120.400 0.134 0.000 2.383 615 K HA 0.140 4.459 4.320 -0.001 0.000 0.286 615 K C -0.824 175.800 176.600 0.040 0.000 1.051 615 K CA 0.037 56.334 56.287 0.016 0.000 0.974 615 K CB 0.543 33.000 32.500 -0.072 0.000 0.968 615 K HN 0.728 nan 8.250 nan 0.000 0.475 616 Y N 2.116 122.306 120.300 -0.184 0.000 2.335 616 Y HA 0.167 4.717 4.550 -0.001 0.000 0.338 616 Y C 0.179 175.880 175.900 -0.331 0.000 0.977 616 Y CA -0.243 57.708 58.100 -0.249 0.000 1.114 616 Y CB 0.978 39.340 38.460 -0.164 0.000 1.182 616 Y HN 0.665 nan 8.280 nan 0.000 0.463 617 H N 3.075 121.738 119.070 -0.679 0.000 2.750 617 H HA 0.511 5.066 4.556 -0.001 0.000 0.263 617 H C 0.682 175.623 175.328 -0.645 0.000 0.964 617 H CA 0.366 56.134 56.048 -0.467 0.000 1.205 617 H CB 1.086 30.738 29.762 -0.183 0.000 1.454 617 H HN 0.887 nan 8.280 nan 0.000 0.503 618 G N 0.156 108.294 108.800 -1.105 0.000 2.369 618 G HA2 0.150 4.110 3.960 -0.001 0.000 0.293 618 G HA3 0.150 4.110 3.960 -0.001 0.000 0.293 618 G C -1.774 172.879 174.900 -0.412 0.000 1.301 618 G CA -0.806 43.900 45.100 -0.657 0.000 0.913 618 G HN 0.231 nan 8.290 nan 0.000 0.540 619 K N -1.412 118.938 120.400 -0.082 0.000 2.482 619 K HA 0.904 5.223 4.320 -0.001 0.000 0.257 619 K C -0.998 175.657 176.600 0.092 0.000 0.969 619 K CA -1.056 55.207 56.287 -0.040 0.000 0.842 619 K CB 2.633 35.152 32.500 0.031 0.000 1.359 619 K HN 1.490 nan 8.250 nan 0.000 0.441 620 F N -1.423 118.513 119.950 -0.023 0.000 2.686 620 F HA 0.569 5.095 4.527 -0.001 0.000 0.311 620 F C -1.423 174.390 175.800 0.021 0.000 1.128 620 F CA -1.459 56.544 58.000 0.004 0.000 0.946 620 F CB 1.491 40.506 39.000 0.024 0.000 1.336 620 F HN 0.221 nan 8.300 nan 0.000 0.457 621 M N 2.418 122.176 119.600 0.264 0.000 2.238 621 M HA 0.249 4.728 4.480 -0.001 0.000 0.350 621 M C -1.581 174.928 176.300 0.348 0.000 1.138 621 M CA -0.420 54.983 55.300 0.172 0.000 1.040 621 M CB 1.216 33.872 32.600 0.093 0.000 1.639 621 M HN 0.864 nan 8.290 nan 0.000 0.451 622 Y N 4.666 125.073 120.300 0.178 0.000 2.841 622 Y HA 0.307 4.856 4.550 -0.001 0.000 0.329 622 Y C -0.317 175.754 175.900 0.286 0.000 1.062 622 Y CA -0.093 58.133 58.100 0.210 0.000 1.281 622 Y CB -0.125 38.489 38.460 0.256 0.000 1.147 622 Y HN 0.761 nan 8.280 nan 0.000 0.521 623 Y N 1.018 121.260 120.300 -0.095 0.000 2.819 623 Y HA -0.506 4.043 4.550 -0.001 0.000 0.471 623 Y C 1.975 177.877 175.900 0.004 0.000 1.148 623 Y CA 2.253 60.303 58.100 -0.084 0.000 2.713 623 Y CB -1.507 36.856 38.460 -0.163 0.000 1.168 623 Y HN 0.452 nan 8.280 nan 0.000 0.618 624 D N -0.031 120.491 120.400 0.204 0.000 2.349 624 D HA 0.143 4.782 4.640 -0.001 0.000 0.214 624 D C 0.187 176.452 176.300 -0.059 0.000 1.063 624 D CA 0.489 54.505 54.000 0.027 0.000 0.847 624 D CB -0.256 40.514 40.800 -0.051 0.000 0.933 624 D HN 0.480 nan 8.370 nan 0.000 0.513 625 H N 0.014 119.180 119.070 0.161 0.000 2.489 625 H HA 0.344 4.899 4.556 -0.001 0.000 0.322 625 H C 0.089 175.425 175.328 0.013 0.000 1.091 625 H CA -0.577 55.532 56.048 0.100 0.000 1.291 625 H CB 1.657 31.468 29.762 0.083 0.000 1.436 625 H HN 0.167 nan 8.280 nan 0.000 0.480 626 M N 2.651 122.305 119.600 0.089 0.000 2.162 626 M HA 0.101 4.581 4.480 -0.001 0.000 0.356 626 M C -0.449 175.764 176.300 -0.146 0.000 1.303 626 M CA -0.202 55.081 55.300 -0.028 0.000 1.116 626 M CB -0.045 32.557 32.600 0.004 0.000 1.632 626 M HN 0.537 nan 8.290 nan 0.000 0.469 627 C N 6.095 125.155 119.300 -0.399 0.000 2.340 627 C HA 0.639 5.098 4.460 -0.001 0.000 0.323 627 C C -0.045 174.616 174.990 -0.547 0.000 1.260 627 C CA -1.007 57.635 59.018 -0.627 0.000 1.464 627 C CB 0.762 27.729 27.740 -1.289 0.000 2.156 627 C HN 0.746 nan 8.230 nan 0.000 0.476 628 L N 4.211 125.253 121.223 -0.303 0.000 2.307 628 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 628 L C -0.435 176.183 176.870 -0.420 0.000 1.023 628 L CA -0.428 54.256 54.840 -0.260 0.000 0.810 628 L CB 1.147 43.151 42.059 -0.092 0.000 1.231 628 L HN 0.550 nan 8.230 nan 0.000 0.423 629 I N 2.904 123.145 120.570 -0.548 0.000 2.321 629 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 629 I C -0.570 175.276 176.117 -0.452 0.000 0.998 629 I CA -0.013 61.033 61.300 -0.423 0.000 1.227 629 I CB 0.676 38.467 38.000 -0.349 0.000 1.368 629 I HN 0.331 nan 8.210 nan 0.000 0.466 630 F N 3.166 123.212 119.950 0.161 0.000 2.618 630 F HA 0.401 4.927 4.527 -0.001 0.000 0.332 630 F C 0.482 176.487 175.800 0.341 0.000 1.061 630 F CA -0.989 57.139 58.000 0.214 0.000 0.974 630 F CB 1.143 40.231 39.000 0.147 0.000 1.310 630 F HN 0.441 nan 8.300 nan 0.000 0.491 631 E N 2.115 122.604 120.200 0.482 0.000 2.383 631 E HA 0.248 4.597 4.350 -0.001 0.000 0.264 631 E C -2.705 174.029 176.600 0.225 0.000 1.050 631 E CA -1.840 54.764 56.400 0.340 0.000 0.896 631 E CB 0.270 30.115 29.700 0.242 0.000 0.982 631 E HN 0.104 nan 8.360 nan 0.000 0.424 632 P HA 0.159 nan 4.420 nan 0.000 0.281 632 P C -0.854 176.439 177.300 -0.011 0.000 1.252 632 P CA -0.066 63.061 63.100 0.046 0.000 0.778 632 P CB 0.753 32.451 31.700 -0.003 0.000 0.895 633 L N 1.865 123.067 121.223 -0.035 0.000 2.279 633 L HA 0.693 5.032 4.340 -0.001 0.000 0.262 633 L C 1.349 178.163 176.870 -0.094 0.000 1.019 633 L CA -0.976 53.832 54.840 -0.053 0.000 0.823 633 L CB 1.702 43.739 42.059 -0.036 0.000 1.358 633 L HN 0.385 nan 8.230 nan 0.000 0.432 634 G N -0.077 108.670 108.800 -0.089 0.000 2.508 634 G HA2 0.449 4.408 3.960 -0.001 0.000 0.278 634 G HA3 0.449 4.408 3.960 -0.001 0.000 0.278 634 G C -2.559 172.231 174.900 -0.183 0.000 1.389 634 G CA -0.824 44.201 45.100 -0.125 0.000 1.050 634 G HN 0.368 nan 8.290 nan 0.000 0.522 635 P HA 0.172 nan 4.420 nan 0.000 0.274 635 P C 0.280 177.436 177.300 -0.240 0.000 1.237 635 P CA -0.236 62.661 63.100 -0.338 0.000 0.793 635 P CB 1.057 32.379 31.700 -0.631 0.000 0.977 636 S N 0.932 116.534 115.700 -0.163 0.000 2.600 636 S HA 0.111 4.580 4.470 -0.001 0.000 0.265 636 S C 1.583 176.135 174.600 -0.079 0.000 1.325 636 S CA -0.535 57.608 58.200 -0.094 0.000 1.002 636 S CB -0.188 62.997 63.200 -0.025 0.000 0.921 636 S HN 0.366 nan 8.310 nan 0.000 0.554 637 L N 0.558 121.750 121.223 -0.053 0.000 2.191 637 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 637 L C 2.335 179.275 176.870 0.116 0.000 1.103 637 L CA 1.550 56.393 54.840 0.004 0.000 0.769 637 L CB -0.684 41.305 42.059 -0.116 0.000 0.908 637 L HN 0.871 nan 8.230 nan 0.000 0.438 638 Y N 1.263 121.553 120.300 -0.016 0.000 2.163 638 Y HA -0.252 4.298 4.550 -0.001 0.000 0.288 638 Y C 2.456 178.325 175.900 -0.050 0.000 1.136 638 Y CA 1.672 59.770 58.100 -0.003 0.000 1.147 638 Y CB -0.121 38.341 38.460 0.004 0.000 0.987 638 Y HN 0.176 nan 8.280 nan 0.000 0.509 639 E N 0.110 120.237 120.200 -0.123 0.000 2.118 639 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 639 E C 2.166 178.601 176.600 -0.275 0.000 0.992 639 E CA 1.787 58.046 56.400 -0.235 0.000 0.804 639 E CB -0.289 29.306 29.700 -0.175 0.000 0.741 639 E HN 0.564 nan 8.360 nan 0.000 0.458 640 I N 0.783 121.242 120.570 -0.184 0.000 2.252 640 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 640 I C 2.330 178.311 176.117 -0.226 0.000 1.102 640 I CA 0.918 62.177 61.300 -0.068 0.000 1.385 640 I CB -0.236 37.884 38.000 0.200 0.000 1.064 640 I HN 0.080 nan 8.210 nan 0.000 0.414 641 I N 0.543 120.908 120.570 -0.341 0.000 2.163 641 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 641 I C 2.573 178.311 176.117 -0.631 0.000 1.085 641 I CA 1.723 62.733 61.300 -0.482 0.000 1.347 641 I CB -0.596 37.205 38.000 -0.333 0.000 1.044 641 I HN 0.249 nan 8.210 nan 0.000 0.408 642 T N 0.348 114.430 114.554 -0.786 0.000 2.684 642 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 642 T C 2.038 176.385 174.700 -0.587 0.000 1.036 642 T CA 1.085 62.589 62.100 -0.994 0.000 1.148 642 T CB -0.209 68.235 68.868 -0.706 0.000 0.863 642 T HN 0.200 nan 8.240 nan 0.000 0.436 643 R N 1.520 121.828 120.500 -0.319 0.000 2.120 643 R HA 0.077 4.416 4.340 -0.001 0.000 0.234 643 R C 1.266 177.537 176.300 -0.047 0.000 1.123 643 R CA 0.728 56.761 56.100 -0.112 0.000 0.975 643 R CB -0.624 29.680 30.300 0.007 0.000 0.866 643 R HN 0.341 nan 8.270 nan 0.000 0.446 644 N N 1.227 119.840 118.700 -0.146 0.000 2.362 644 N HA -0.007 4.733 4.740 -0.001 0.000 0.211 644 N C -0.224 175.174 175.510 -0.186 0.000 1.170 644 N CA 0.052 53.022 53.050 -0.134 0.000 0.828 644 N CB -0.319 38.042 38.487 -0.211 0.000 1.034 644 N HN 0.214 nan 8.380 nan 0.000 0.475 645 N N 0.345 118.906 118.700 -0.230 0.000 2.747 645 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 645 N C -0.915 174.573 175.510 -0.037 0.000 1.107 645 N CA 0.422 53.389 53.050 -0.140 0.000 0.707 645 N CB -1.006 37.457 38.487 -0.040 0.000 1.054 645 N HN 0.390 nan 8.380 nan 0.000 0.555 646 Y N -3.112 117.112 120.300 -0.126 0.000 4.177 646 Y HA -0.282 4.267 4.550 -0.001 0.000 0.227 646 Y C 0.597 176.425 175.900 -0.120 0.000 1.154 646 Y CA 0.594 58.619 58.100 -0.126 0.000 1.887 646 Y CB -1.983 36.428 38.460 -0.081 0.000 1.594 646 Y HN 0.283 nan 8.280 nan 0.000 0.668 647 N N 0.868 119.522 118.700 -0.076 0.000 2.509 647 N HA 0.442 5.181 4.740 -0.001 0.000 0.287 647 N C 0.754 176.150 175.510 -0.190 0.000 1.121 647 N CA 0.387 53.373 53.050 -0.108 0.000 0.977 647 N CB 1.368 39.787 38.487 -0.114 0.000 1.167 647 N HN 0.357 nan 8.380 nan 0.000 0.476 648 G N 0.568 109.266 108.800 -0.171 0.000 2.569 648 G HA2 0.287 4.246 3.960 -0.001 0.000 0.249 648 G HA3 0.287 4.246 3.960 -0.001 0.000 0.249 648 G C -0.172 174.612 174.900 -0.194 0.000 1.216 648 G CA -0.377 44.616 45.100 -0.178 0.000 0.845 648 G HN 0.371 nan 8.290 nan 0.000 0.568 649 F N -0.238 119.701 119.950 -0.019 0.000 2.490 649 F HA 0.118 4.645 4.527 -0.001 0.000 0.336 649 F C 1.570 177.361 175.800 -0.014 0.000 1.178 649 F CA -0.028 57.999 58.000 0.045 0.000 1.301 649 F CB 0.502 39.594 39.000 0.153 0.000 1.175 649 F HN 0.386 nan 8.300 nan 0.000 0.593 650 H N 3.026 122.198 119.070 0.169 0.000 2.790 650 H HA -0.008 4.547 4.556 -0.001 0.000 0.358 650 H C 1.147 176.482 175.328 0.011 0.000 1.103 650 H CA -0.197 55.872 56.048 0.036 0.000 1.426 650 H CB 0.838 30.614 29.762 0.024 0.000 1.424 650 H HN 0.542 nan 8.280 nan 0.000 0.599 651 I N 4.055 124.268 120.570 -0.594 0.000 2.454 651 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 651 I C 1.817 177.800 176.117 -0.222 0.000 1.156 651 I CA 1.341 62.405 61.300 -0.393 0.000 1.433 651 I CB -0.603 37.114 38.000 -0.472 0.000 1.082 651 I HN 0.724 nan 8.210 nan 0.000 0.432 652 E N 0.125 120.286 120.200 -0.064 0.000 2.072 652 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 652 E C 1.691 178.245 176.600 -0.077 0.000 0.985 652 E CA 1.266 57.671 56.400 0.009 0.000 0.801 652 E CB 0.020 29.822 29.700 0.169 0.000 0.750 652 E HN 0.500 nan 8.360 nan 0.000 0.452 653 D N 0.551 120.929 120.400 -0.036 0.000 2.149 653 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 653 D C 2.069 178.194 176.300 -0.292 0.000 0.972 653 D CA 0.712 54.573 54.000 -0.231 0.000 0.835 653 D CB -0.033 40.705 40.800 -0.103 0.000 0.966 653 D HN 0.191 nan 8.370 nan 0.000 0.476 654 I N 1.414 121.949 120.570 -0.057 0.000 2.208 654 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 654 I C 2.589 178.713 176.117 0.010 0.000 1.097 654 I CA 1.096 62.414 61.300 0.030 0.000 1.363 654 I CB -0.238 37.719 38.000 -0.072 0.000 1.051 654 I HN -0.060 nan 8.210 nan 0.000 0.413 655 K N 1.359 121.698 120.400 -0.101 0.000 2.074 655 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 655 K C 2.112 178.607 176.600 -0.175 0.000 1.048 655 K CA 1.665 57.799 56.287 -0.256 0.000 0.926 655 K CB -0.114 32.090 32.500 -0.493 0.000 0.713 655 K HN 0.322 nan 8.250 nan 0.000 0.444 656 L N -0.585 120.514 121.223 -0.207 0.000 2.095 656 L HA -0.115 4.224 4.340 -0.001 0.000 0.204 656 L C 2.361 179.161 176.870 -0.116 0.000 1.080 656 L CA 0.950 55.670 54.840 -0.200 0.000 0.759 656 L CB -0.592 41.295 42.059 -0.286 0.000 0.914 656 L HN 0.201 nan 8.230 nan 0.000 0.439 657 Y N -0.837 119.426 120.300 -0.061 0.000 2.165 657 Y HA -0.365 4.184 4.550 -0.001 0.000 0.286 657 Y C 3.004 178.946 175.900 0.070 0.000 1.155 657 Y CA 1.165 59.241 58.100 -0.041 0.000 1.164 657 Y CB -0.607 37.774 38.460 -0.132 0.000 0.978 657 Y HN 0.319 nan 8.280 nan 0.000 0.513 658 C N 0.626 120.096 119.300 0.284 0.000 2.413 658 C HA -0.219 4.240 4.460 -0.001 0.000 0.276 658 C C 2.580 177.753 174.990 0.306 0.000 1.236 658 C CA 1.219 60.474 59.018 0.396 0.000 1.735 658 C CB -1.336 26.660 27.740 0.427 0.000 2.031 658 C HN 0.546 nan 8.230 nan 0.000 0.474 659 I N 0.814 121.477 120.570 0.155 0.000 2.163 659 I HA -0.173 3.996 4.170 -0.001 0.000 0.243 659 I C 2.639 178.810 176.117 0.091 0.000 1.085 659 I CA 1.681 63.040 61.300 0.097 0.000 1.347 659 I CB -0.548 37.462 38.000 0.017 0.000 1.044 659 I HN 0.403 nan 8.210 nan 0.000 0.408 660 E N 0.639 120.894 120.200 0.093 0.000 2.106 660 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 660 E C 2.277 178.928 176.600 0.086 0.000 0.984 660 E CA 1.227 57.676 56.400 0.082 0.000 0.806 660 E CB -0.206 29.547 29.700 0.089 0.000 0.750 660 E HN 0.546 nan 8.360 nan 0.000 0.458 661 I N 0.805 121.448 120.570 0.123 0.000 2.315 661 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 661 I C 2.401 178.486 176.117 -0.055 0.000 1.117 661 I CA 0.719 62.065 61.300 0.075 0.000 1.404 661 I CB -0.195 37.931 38.000 0.210 0.000 1.071 661 I HN 0.014 nan 8.210 nan 0.000 0.419 662 L N 0.371 121.566 121.223 -0.047 0.000 2.141 662 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 662 L C 2.559 179.419 176.870 -0.018 0.000 1.094 662 L CA 0.926 55.702 54.840 -0.106 0.000 0.763 662 L CB -0.462 41.598 42.059 0.002 0.000 0.908 662 L HN 0.158 nan 8.230 nan 0.000 0.437 663 K N 0.233 120.650 120.400 0.029 0.000 2.063 663 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 663 K C 2.148 178.796 176.600 0.080 0.000 1.048 663 K CA 1.540 57.857 56.287 0.050 0.000 0.928 663 K CB -0.518 32.007 32.500 0.041 0.000 0.713 663 K HN 0.284 nan 8.250 nan 0.000 0.442 664 A N 1.341 124.204 122.820 0.071 0.000 1.898 664 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 664 A C 2.334 179.999 177.584 0.136 0.000 1.181 664 A CA 1.026 53.140 52.037 0.130 0.000 0.620 664 A CB -0.532 18.532 19.000 0.107 0.000 0.819 664 A HN 0.165 nan 8.150 nan 0.000 0.442 665 L N -0.492 120.744 121.223 0.020 0.000 2.156 665 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 665 L C 2.459 179.338 176.870 0.016 0.000 1.095 665 L CA 1.343 56.170 54.840 -0.022 0.000 0.770 665 L CB -0.528 41.428 42.059 -0.171 0.000 0.914 665 L HN 0.463 nan 8.230 nan 0.000 0.439 666 N N -0.071 118.652 118.700 0.038 0.000 2.166 666 N HA -0.271 4.468 4.740 -0.001 0.000 0.186 666 N C 1.845 177.424 175.510 0.114 0.000 1.019 666 N CA 1.322 54.411 53.050 0.065 0.000 0.856 666 N CB -0.199 38.330 38.487 0.071 0.000 0.993 666 N HN 0.311 nan 8.380 nan 0.000 0.426 667 Y N 0.881 121.199 120.300 0.030 0.000 2.200 667 Y HA 0.012 4.562 4.550 -0.001 0.000 0.290 667 Y C 1.915 177.850 175.900 0.057 0.000 1.137 667 Y CA 1.376 59.502 58.100 0.043 0.000 1.163 667 Y CB -0.423 38.063 38.460 0.044 0.000 0.988 667 Y HN 0.072 nan 8.280 nan 0.000 0.518 668 L N -0.229 120.952 121.223 -0.071 0.000 2.131 668 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 668 L C 2.607 179.422 176.870 -0.093 0.000 1.092 668 L CA 1.587 56.352 54.840 -0.126 0.000 0.759 668 L CB -0.513 41.571 42.059 0.041 0.000 0.903 668 L HN 0.120 nan 8.230 nan 0.000 0.435 669 R N 0.849 121.329 120.500 -0.034 0.000 2.073 669 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 669 R C 2.226 178.516 176.300 -0.015 0.000 1.134 669 R CA 1.524 57.622 56.100 -0.005 0.000 0.952 669 R CB -0.077 30.233 30.300 0.017 0.000 0.850 669 R HN 0.194 nan 8.270 nan 0.000 0.433 670 K N -0.700 119.678 120.400 -0.038 0.000 2.211 670 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 670 K C 1.442 178.004 176.600 -0.063 0.000 1.050 670 K CA 0.992 57.261 56.287 -0.029 0.000 0.945 670 K CB 0.086 32.591 32.500 0.008 0.000 0.732 670 K HN 0.209 nan 8.250 nan 0.000 0.451 671 M N 0.234 119.743 119.600 -0.152 0.000 2.495 671 M HA 0.072 4.551 4.480 -0.001 0.000 0.237 671 M C 0.079 176.438 176.300 0.099 0.000 1.131 671 M CA 0.511 55.764 55.300 -0.079 0.000 1.032 671 M CB 0.011 32.470 32.600 -0.236 0.000 1.513 671 M HN -0.079 nan 8.290 nan 0.000 0.488 672 S N 1.585 117.320 115.700 0.058 0.000 3.682 672 S HA -0.156 4.314 4.470 -0.001 0.000 0.354 672 S C -0.232 174.436 174.600 0.113 0.000 1.034 672 S CA 0.251 58.518 58.200 0.112 0.000 1.084 672 S CB -1.763 61.526 63.200 0.149 0.000 0.903 672 S HN 0.496 nan 8.310 nan 0.000 0.470 673 L N 1.509 122.709 121.223 -0.039 0.000 2.341 673 L HA 0.640 4.979 4.340 -0.001 0.000 0.278 673 L C -0.034 176.787 176.870 -0.082 0.000 1.005 673 L CA 0.182 54.877 54.840 -0.242 0.000 0.818 673 L CB 1.929 43.698 42.059 -0.482 0.000 1.259 673 L HN 0.127 nan 8.230 nan 0.000 0.418 674 T N 3.537 118.062 114.554 -0.050 0.000 2.749 674 T HA 0.215 4.564 4.350 -0.001 0.000 0.287 674 T C 0.888 175.581 174.700 -0.010 0.000 0.970 674 T CA -0.110 62.018 62.100 0.047 0.000 0.980 674 T CB 0.759 69.750 68.868 0.205 0.000 0.924 674 T HN 0.599 nan 8.240 nan 0.000 0.456 675 H N 3.689 122.702 119.070 -0.095 0.000 2.357 675 H HA -0.144 4.412 4.556 -0.001 0.000 0.301 675 H C 1.845 177.042 175.328 -0.217 0.000 1.082 675 H CA 2.597 58.530 56.048 -0.192 0.000 1.342 675 H CB 0.103 29.702 29.762 -0.273 0.000 1.389 675 H HN 0.993 nan 8.280 nan 0.000 0.511 676 T N -2.262 112.264 114.554 -0.047 0.000 8.466 676 T HA -0.262 4.087 4.350 -0.001 0.000 0.319 676 T C 0.388 175.043 174.700 -0.076 0.000 2.022 676 T CA 1.756 63.750 62.100 -0.177 0.000 3.147 676 T CB -1.916 66.754 68.868 -0.330 0.000 2.153 676 T HN 0.458 nan 8.240 nan 0.000 1.109 677 D N 0.308 120.788 120.400 0.134 0.000 2.952 677 D HA 0.466 5.105 4.640 -0.001 0.000 0.373 677 D C -0.493 175.793 176.300 -0.022 0.000 1.360 677 D CA -0.634 53.404 54.000 0.064 0.000 0.788 677 D CB 0.048 40.846 40.800 -0.002 0.000 1.192 677 D HN 0.399 nan 8.370 nan 0.000 0.462 678 L N 2.174 123.313 121.223 -0.139 0.000 2.418 678 L HA 0.315 4.654 4.340 -0.001 0.000 0.274 678 L C 0.467 177.092 176.870 -0.408 0.000 1.135 678 L CA 0.607 55.262 54.840 -0.309 0.000 0.870 678 L CB 0.117 42.065 42.059 -0.185 0.000 1.154 678 L HN 0.213 nan 8.230 nan 0.000 0.462 679 K N 3.418 123.532 120.400 -0.477 0.000 2.625 679 K HA 0.442 4.761 4.320 -0.001 0.000 0.284 679 K C -2.707 173.679 176.600 -0.357 0.000 0.984 679 K CA -1.370 54.480 56.287 -0.729 0.000 0.865 679 K CB 1.232 33.112 32.500 -1.033 0.000 1.468 679 K HN 0.009 nan 8.250 nan 0.000 0.407 680 P HA -0.167 nan 4.420 nan 0.000 0.221 680 P C 0.357 177.637 177.300 -0.033 0.000 1.145 680 P CA 1.301 64.375 63.100 -0.044 0.000 0.795 680 P CB 0.220 31.998 31.700 0.129 0.000 0.775 681 E N -0.266 119.869 120.200 -0.108 0.000 2.204 681 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 681 E C 1.322 177.856 176.600 -0.109 0.000 0.989 681 E CA 0.782 57.126 56.400 -0.093 0.000 0.824 681 E CB -0.549 29.047 29.700 -0.174 0.000 0.756 681 E HN 0.226 nan 8.360 nan 0.000 0.477 682 N N -0.038 118.570 118.700 -0.154 0.000 2.268 682 N HA 0.144 4.884 4.740 -0.001 0.000 0.204 682 N C -0.645 174.774 175.510 -0.151 0.000 1.124 682 N CA 0.218 53.176 53.050 -0.153 0.000 0.838 682 N CB 0.625 39.006 38.487 -0.177 0.000 0.994 682 N HN 0.136 nan 8.380 nan 0.000 0.489 683 I N 1.603 122.098 120.570 -0.125 0.000 2.390 683 I HA 0.278 4.447 4.170 -0.001 0.000 0.283 683 I C -0.435 175.628 176.117 -0.091 0.000 1.016 683 I CA -0.446 60.793 61.300 -0.101 0.000 1.151 683 I CB 1.353 39.294 38.000 -0.098 0.000 1.293 683 I HN -0.314 nan 8.210 nan 0.000 0.458 684 L N 5.645 126.825 121.223 -0.072 0.000 2.334 684 L HA 0.461 4.800 4.340 -0.001 0.000 0.275 684 L C -0.074 176.765 176.870 -0.052 0.000 1.036 684 L CA -0.997 53.797 54.840 -0.076 0.000 0.807 684 L CB 1.806 43.821 42.059 -0.075 0.000 1.231 684 L HN 0.421 nan 8.230 nan 0.000 0.438 685 L N 2.246 123.433 121.223 -0.060 0.000 2.455 685 L HA -0.021 4.318 4.340 -0.001 0.000 0.272 685 L C 1.111 177.991 176.870 0.017 0.000 1.174 685 L CA 0.540 55.381 54.840 0.000 0.000 0.869 685 L CB 0.839 42.906 42.059 0.013 0.000 1.130 685 L HN 0.752 nan 8.230 nan 0.000 0.474 686 D N 2.272 122.702 120.400 0.050 0.000 2.178 686 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 686 D C 0.261 176.586 176.300 0.041 0.000 0.980 686 D CA 0.848 54.874 54.000 0.045 0.000 0.842 686 D CB 0.183 41.017 40.800 0.056 0.000 0.948 686 D HN 0.594 nan 8.370 nan 0.000 0.472 687 D N -0.151 120.288 120.400 0.067 0.000 2.339 687 D HA 0.079 4.719 4.640 -0.001 0.000 0.241 687 D C -1.674 174.648 176.300 0.036 0.000 1.183 687 D CA -1.844 52.205 54.000 0.082 0.000 0.859 687 D CB 1.491 42.374 40.800 0.139 0.000 1.067 687 D HN 0.023 nan 8.370 nan 0.000 0.484 688 P HA -0.122 nan 4.420 nan 0.000 0.230 688 P C 0.463 177.604 177.300 -0.266 0.000 1.158 688 P CA 0.761 63.723 63.100 -0.229 0.000 0.769 688 P CB 0.050 31.515 31.700 -0.391 0.000 0.807 689 Y N -1.780 118.547 120.300 0.045 0.000 2.523 689 Y HA 0.262 4.812 4.550 -0.001 0.000 0.279 689 Y C 1.096 177.079 175.900 0.138 0.000 1.139 689 Y CA -0.459 57.672 58.100 0.052 0.000 1.296 689 Y CB -0.803 37.662 38.460 0.009 0.000 1.045 689 Y HN -0.197 nan 8.280 nan 0.000 0.538 690 F N 1.283 121.274 119.950 0.068 0.000 2.891 690 F HA -0.310 4.216 4.527 -0.001 0.000 0.272 690 F C 0.322 176.136 175.800 0.022 0.000 1.004 690 F CA -0.031 57.983 58.000 0.022 0.000 0.938 690 F CB -0.833 38.151 39.000 -0.027 0.000 0.939 690 F HN 0.237 nan 8.300 nan 0.000 0.833 691 E N 3.684 123.903 120.200 0.032 0.000 2.257 691 E HA 0.498 4.847 4.350 -0.001 0.000 0.278 691 E C -0.133 176.364 176.600 -0.172 0.000 1.049 691 E CA 0.400 56.749 56.400 -0.085 0.000 0.876 691 E CB 1.115 30.813 29.700 -0.004 0.000 1.035 691 E HN 0.510 nan 8.360 nan 0.000 0.419 692 K N -0.670 119.576 120.400 -0.258 0.000 2.548 692 K HA 0.781 5.100 4.320 -0.001 0.000 0.282 692 K C -0.718 175.854 176.600 -0.047 0.000 1.006 692 K CA -0.343 55.831 56.287 -0.189 0.000 0.892 692 K CB 1.463 33.713 32.500 -0.417 0.000 1.499 692 K HN 0.694 nan 8.250 nan 0.000 0.433 693 S N -0.260 115.492 115.700 0.085 0.000 2.570 693 S HA 0.570 5.040 4.470 -0.001 0.000 0.270 693 S C -0.936 173.711 174.600 0.078 0.000 1.149 693 S CA -1.165 57.097 58.200 0.103 0.000 0.837 693 S CB 0.682 63.892 63.200 0.016 0.000 1.124 693 S HN 0.527 nan 8.310 nan 0.000 0.465 694 L N 2.159 123.348 121.223 -0.057 0.000 2.410 694 L HA 0.517 4.856 4.340 -0.001 0.000 0.273 694 L C -0.131 176.653 176.870 -0.143 0.000 1.152 694 L CA -0.408 54.290 54.840 -0.237 0.000 0.855 694 L CB 0.365 42.244 42.059 -0.299 0.000 1.129 694 L HN 0.739 nan 8.230 nan 0.000 0.463 695 I N -1.076 119.405 120.570 -0.149 0.000 2.892 695 I HA 0.563 4.732 4.170 -0.001 0.000 0.306 695 I C -0.419 175.627 176.117 -0.118 0.000 1.078 695 I CA -0.619 60.611 61.300 -0.116 0.000 1.032 695 I CB 2.260 40.194 38.000 -0.108 0.000 1.229 695 I HN 0.271 nan 8.210 nan 0.000 0.435 696 T N 3.448 117.942 114.554 -0.099 0.000 2.799 696 T HA 0.652 5.001 4.350 -0.001 0.000 0.286 696 T C -0.312 174.352 174.700 -0.060 0.000 0.973 696 T CA -0.428 61.625 62.100 -0.078 0.000 1.035 696 T CB 1.538 70.368 68.868 -0.064 0.000 0.932 696 T HN 0.432 nan 8.240 nan 0.000 0.469 697 V N 3.437 123.331 119.914 -0.033 0.000 2.841 697 V HA 0.452 4.571 4.120 -0.001 0.000 0.310 697 V C -0.081 176.018 176.094 0.008 0.000 1.090 697 V CA -1.210 61.102 62.300 0.020 0.000 0.930 697 V CB 2.369 34.230 31.823 0.064 0.000 1.014 697 V HN 0.749 nan 8.190 nan 0.000 0.425 698 R N 2.385 122.901 120.500 0.027 0.000 2.296 698 R HA 0.340 4.679 4.340 -0.001 0.000 0.323 698 R C 0.237 176.529 176.300 -0.012 0.000 1.067 698 R CA -0.479 55.626 56.100 0.009 0.000 0.946 698 R CB 0.751 31.064 30.300 0.022 0.000 0.991 698 R HN 0.572 nan 8.270 nan 0.000 0.448 699 R N 2.411 122.895 120.500 -0.027 0.000 2.623 699 R HA -0.037 4.302 4.340 -0.001 0.000 0.271 699 R C 1.462 177.732 176.300 -0.049 0.000 1.043 699 R CA 0.117 56.187 56.100 -0.051 0.000 1.083 699 R CB 0.632 30.906 30.300 -0.043 0.000 0.974 699 R HN 0.649 nan 8.270 nan 0.000 0.436 700 V N 3.117 122.976 119.914 -0.093 0.000 2.407 700 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 700 V C 2.064 178.160 176.094 0.003 0.000 1.055 700 V CA 2.556 64.816 62.300 -0.066 0.000 1.049 700 V CB -1.115 30.602 31.823 -0.177 0.000 0.662 700 V HN 1.038 nan 8.190 nan 0.000 0.455 701 T N -0.407 114.142 114.554 -0.010 0.000 2.639 701 T HA -0.155 4.194 4.350 -0.001 0.000 0.261 701 T C 1.482 176.188 174.700 0.009 0.000 1.053 701 T CA 1.735 63.838 62.100 0.005 0.000 1.158 701 T CB -0.489 68.376 68.868 -0.005 0.000 0.863 701 T HN 0.741 nan 8.240 nan 0.000 0.413 702 D N 0.022 120.423 120.400 0.002 0.000 2.441 702 D HA 0.277 4.917 4.640 -0.001 0.000 0.210 702 D C 1.595 177.898 176.300 0.006 0.000 1.102 702 D CA 0.526 54.529 54.000 0.004 0.000 0.840 702 D CB -0.405 40.395 40.800 -0.000 0.000 0.990 702 D HN 0.740 nan 8.370 nan 0.000 0.505 703 G N 0.838 109.641 108.800 0.004 0.000 2.159 703 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.256 703 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.256 703 G C 0.235 175.136 174.900 0.001 0.000 0.977 703 G CA 0.278 45.382 45.100 0.007 0.000 0.652 703 G HN 0.596 nan 8.290 nan 0.000 0.531 704 K N 1.292 121.689 120.400 -0.006 0.000 2.412 704 K HA 0.406 4.725 4.320 -0.001 0.000 0.281 704 K C 0.643 177.234 176.600 -0.015 0.000 1.027 704 K CA -0.023 56.258 56.287 -0.010 0.000 0.989 704 K CB 0.280 32.773 32.500 -0.013 0.000 0.935 704 K HN 0.218 nan 8.250 nan 0.000 0.475 705 K N 5.336 125.726 120.400 -0.016 0.000 2.378 705 K HA 0.172 4.491 4.320 -0.001 0.000 0.288 705 K C -0.110 176.470 176.600 -0.032 0.000 1.057 705 K CA -0.114 56.160 56.287 -0.021 0.000 0.971 705 K CB -0.079 32.409 32.500 -0.020 0.000 0.975 705 K HN 0.592 nan 8.250 nan 0.000 0.475 706 I N -0.871 119.675 120.570 -0.041 0.000 3.108 706 I HA 0.365 4.534 4.170 -0.001 0.000 0.312 706 I C -0.821 175.250 176.117 -0.077 0.000 1.095 706 I CA -1.277 59.988 61.300 -0.057 0.000 1.000 706 I CB 1.879 39.844 38.000 -0.058 0.000 1.229 706 I HN 0.327 nan 8.210 nan 0.000 0.454 707 Q N 2.901 122.638 119.800 -0.105 0.000 2.293 707 Q HA 0.741 5.080 4.340 -0.001 0.000 0.261 707 Q C -0.957 174.927 176.000 -0.193 0.000 0.960 707 Q CA -0.733 54.979 55.803 -0.152 0.000 0.882 707 Q CB 2.729 31.360 28.738 -0.180 0.000 1.275 707 Q HN 0.672 nan 8.270 nan 0.000 0.445 708 I N -2.379 118.068 120.570 -0.205 0.000 3.145 708 I HA 0.509 4.678 4.170 -0.001 0.000 0.313 708 I C -1.255 174.712 176.117 -0.249 0.000 1.122 708 I CA -1.407 59.768 61.300 -0.209 0.000 0.987 708 I CB 1.516 39.448 38.000 -0.113 0.000 1.236 708 I HN 0.422 nan 8.210 nan 0.000 0.453 709 Y N 1.491 121.768 120.300 -0.039 0.000 2.313 709 Y HA 0.485 5.035 4.550 -0.001 0.000 0.332 709 Y C 0.314 176.257 175.900 0.072 0.000 1.071 709 Y CA -0.250 57.844 58.100 -0.011 0.000 1.169 709 Y CB 1.177 39.624 38.460 -0.021 0.000 1.192 709 Y HN 0.458 nan 8.280 nan 0.000 0.487 710 R N 2.330 122.959 120.500 0.214 0.000 2.393 710 R HA 0.338 4.678 4.340 -0.001 0.000 0.310 710 R C -0.577 175.827 176.300 0.173 0.000 0.968 710 R CA -0.598 55.624 56.100 0.203 0.000 0.867 710 R CB 0.840 31.195 30.300 0.091 0.000 1.124 710 R HN 0.798 nan 8.270 nan 0.000 0.450 711 T N 1.000 115.689 114.554 0.226 0.000 2.913 711 T HA 0.087 4.436 4.350 -0.001 0.000 0.297 711 T C 1.079 175.829 174.700 0.083 0.000 1.029 711 T CA -0.796 61.407 62.100 0.172 0.000 1.104 711 T CB 1.566 70.619 68.868 0.309 0.000 0.964 711 T HN 0.570 nan 8.240 nan 0.000 0.532 712 K N 1.258 121.689 120.400 0.052 0.000 1.984 712 K HA -0.044 4.275 4.320 -0.001 0.000 0.209 712 K C 1.284 177.899 176.600 0.025 0.000 1.046 712 K CA 0.880 57.181 56.287 0.024 0.000 0.934 712 K CB -0.526 31.983 32.500 0.015 0.000 0.717 712 K HN 0.700 nan 8.250 nan 0.000 0.438 713 S N 0.252 115.988 115.700 0.060 0.000 2.565 713 S HA 0.076 4.545 4.470 -0.001 0.000 0.276 713 S C 0.399 175.031 174.600 0.054 0.000 1.326 713 S CA -0.162 58.072 58.200 0.056 0.000 1.045 713 S CB 0.976 64.228 63.200 0.087 0.000 0.918 713 S HN 0.377 nan 8.310 nan 0.000 0.505 714 T N 2.809 117.357 114.554 -0.010 0.000 3.044 714 T HA 0.319 4.669 4.350 -0.001 0.000 0.260 714 T C 0.835 175.564 174.700 0.049 0.000 1.019 714 T CA -0.039 62.004 62.100 -0.095 0.000 0.921 714 T CB 0.101 68.782 68.868 -0.311 0.000 1.053 714 T HN 0.700 nan 8.240 nan 0.000 0.533 715 G N 2.286 111.129 108.800 0.073 0.000 2.442 715 G HA2 0.534 4.493 3.960 -0.001 0.000 0.249 715 G HA3 0.534 4.493 3.960 -0.001 0.000 0.249 715 G C -0.342 174.626 174.900 0.113 0.000 1.263 715 G CA -0.542 44.608 45.100 0.082 0.000 0.846 715 G HN 0.493 nan 8.290 nan 0.000 0.555 716 I N -1.818 118.810 120.570 0.097 0.000 3.042 716 I HA 0.778 4.948 4.170 -0.001 0.000 0.310 716 I C -0.902 175.247 176.117 0.052 0.000 1.117 716 I CA -1.433 59.909 61.300 0.070 0.000 1.003 716 I CB 2.562 40.603 38.000 0.068 0.000 1.228 716 I HN 0.121 nan 8.210 nan 0.000 0.443 717 K N 4.003 124.424 120.400 0.036 0.000 2.427 717 K HA 0.567 4.886 4.320 -0.001 0.000 0.252 717 K C -1.273 175.356 176.600 0.049 0.000 0.931 717 K CA -0.513 55.807 56.287 0.054 0.000 0.793 717 K CB 2.410 34.944 32.500 0.056 0.000 1.211 717 K HN 0.691 nan 8.250 nan 0.000 0.426 718 L N 4.539 125.824 121.223 0.103 0.000 2.349 718 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 718 L C 0.810 177.807 176.870 0.211 0.000 1.115 718 L CA -0.540 54.352 54.840 0.087 0.000 0.820 718 L CB 0.200 42.326 42.059 0.112 0.000 1.135 718 L HN 0.595 nan 8.230 nan 0.000 0.445 719 I N -1.417 119.186 120.570 0.056 0.000 3.436 719 I HA 0.623 4.792 4.170 -0.001 0.000 0.300 719 I C -0.589 175.522 176.117 -0.009 0.000 1.131 719 I CA -0.752 60.592 61.300 0.073 0.000 1.001 719 I CB 1.748 39.695 38.000 -0.089 0.000 1.305 719 I HN 0.485 nan 8.210 nan 0.000 0.494 720 D N 0.639 121.035 120.400 -0.007 0.000 3.026 720 D HA -0.206 4.433 4.640 -0.001 0.000 0.248 720 D C -0.648 175.483 176.300 -0.282 0.000 1.100 720 D CA 0.675 54.629 54.000 -0.077 0.000 0.855 720 D CB -1.091 39.668 40.800 -0.068 0.000 1.011 720 D HN 0.568 nan 8.370 nan 0.000 0.423 721 F N -0.482 119.366 119.950 -0.170 0.000 2.660 721 F HA 0.363 4.889 4.527 -0.001 0.000 0.297 721 F C 2.227 177.877 175.800 -0.249 0.000 1.132 721 F CA 0.267 58.086 58.000 -0.302 0.000 1.372 721 F CB 0.445 39.340 39.000 -0.175 0.000 1.003 721 F HN 0.310 nan 8.300 nan 0.000 0.524 722 G N -0.694 108.047 108.800 -0.099 0.000 2.418 722 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 722 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 722 G C 1.323 176.140 174.900 -0.138 0.000 1.158 722 G CA 1.062 46.089 45.100 -0.121 0.000 0.771 722 G HN 0.454 nan 8.290 nan 0.000 0.545 723 C N 1.353 120.549 119.300 -0.174 0.000 2.673 723 C HA 0.687 5.146 4.460 -0.001 0.000 0.274 723 C C 1.728 176.627 174.990 -0.151 0.000 1.276 723 C CA -0.965 57.969 59.018 -0.140 0.000 1.701 723 C CB -1.496 26.165 27.740 -0.133 0.000 1.836 723 C HN 0.580 nan 8.230 nan 0.000 0.596 724 A N 1.223 123.932 122.820 -0.184 0.000 2.498 724 A HA 0.441 4.761 4.320 -0.001 0.000 0.239 724 A C 0.257 177.762 177.584 -0.131 0.000 1.068 724 A CA 1.008 52.938 52.037 -0.179 0.000 0.766 724 A CB 0.054 18.989 19.000 -0.108 0.000 1.003 724 A HN 0.480 nan 8.150 nan 0.000 0.497 725 T N 2.844 117.313 114.554 -0.141 0.000 2.881 725 T HA 0.482 4.831 4.350 -0.001 0.000 0.291 725 T C -0.477 174.141 174.700 -0.138 0.000 0.990 725 T CA -0.114 61.936 62.100 -0.084 0.000 0.976 725 T CB 0.358 69.221 68.868 -0.008 0.000 0.970 725 T HN 0.380 nan 8.240 nan 0.000 0.438 726 F N 1.943 121.901 119.950 0.013 0.000 2.444 726 F HA 0.308 4.834 4.527 -0.001 0.000 0.331 726 F C 2.065 177.896 175.800 0.051 0.000 1.167 726 F CA -0.384 57.632 58.000 0.027 0.000 1.262 726 F CB 0.795 39.806 39.000 0.019 0.000 1.196 726 F HN 0.523 nan 8.300 nan 0.000 0.583 727 K N 0.419 120.990 120.400 0.285 0.000 2.113 727 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 727 K C 1.891 178.609 176.600 0.197 0.000 1.047 727 K CA 1.951 58.364 56.287 0.209 0.000 0.928 727 K CB -0.157 32.425 32.500 0.137 0.000 0.716 727 K HN 0.736 nan 8.250 nan 0.000 0.446 728 S N -0.047 115.755 115.700 0.170 0.000 2.501 728 S HA -0.005 4.464 4.470 -0.001 0.000 0.220 728 S C 0.333 175.019 174.600 0.143 0.000 0.997 728 S CA -0.091 58.175 58.200 0.109 0.000 0.919 728 S CB -0.033 63.200 63.200 0.055 0.000 0.778 728 S HN 0.155 nan 8.310 nan 0.000 0.523 729 D N 1.188 121.709 120.400 0.200 0.000 2.384 729 D HA 0.179 4.818 4.640 -0.001 0.000 0.244 729 D C -0.304 176.148 176.300 0.252 0.000 1.251 729 D CA -0.341 53.779 54.000 0.199 0.000 0.961 729 D CB 0.050 40.970 40.800 0.200 0.000 1.116 729 D HN 0.336 nan 8.370 nan 0.000 0.484 730 Y N 0.602 120.973 120.300 0.117 0.000 2.425 730 Y HA 0.087 4.636 4.550 -0.001 0.000 0.331 730 Y C -0.216 175.765 175.900 0.136 0.000 1.157 730 Y CA 0.171 58.350 58.100 0.132 0.000 1.372 730 Y CB 0.220 38.729 38.460 0.081 0.000 1.253 730 Y HN 0.241 nan 8.280 nan 0.000 0.536 731 H N 4.086 122.669 119.070 -0.811 0.000 2.541 731 H HA 0.398 4.953 4.556 -0.001 0.000 0.316 731 H C 0.472 175.359 175.328 -0.734 0.000 1.043 731 H CA -0.187 55.458 56.048 -0.671 0.000 1.232 731 H CB 1.010 30.215 29.762 -0.929 0.000 1.406 731 H HN 0.925 nan 8.280 nan 0.000 0.469 732 G N 1.366 110.119 108.800 -0.078 0.000 2.606 732 G HA2 0.105 4.064 3.960 -0.001 0.000 0.252 732 G HA3 0.105 4.064 3.960 -0.001 0.000 0.252 732 G C 0.730 175.783 174.900 0.257 0.000 1.206 732 G CA -0.423 44.722 45.100 0.074 0.000 0.861 732 G HN 0.636 nan 8.290 nan 0.000 0.561 733 S N -0.154 115.660 115.700 0.191 0.000 2.355 733 S HA -0.017 4.452 4.470 -0.001 0.000 0.222 733 S C 0.745 175.444 174.600 0.165 0.000 1.031 733 S CA 0.751 59.061 58.200 0.184 0.000 0.993 733 S CB -0.114 63.171 63.200 0.142 0.000 0.859 733 S HN 0.372 nan 8.310 nan 0.000 0.453 734 I N 1.855 122.493 120.570 0.114 0.000 2.389 734 I HA 0.448 4.617 4.170 -0.001 0.000 0.288 734 I C -0.309 175.784 176.117 -0.040 0.000 0.999 734 I CA -0.508 60.819 61.300 0.044 0.000 1.129 734 I CB 1.340 39.396 38.000 0.093 0.000 1.288 734 I HN 0.199 nan 8.210 nan 0.000 0.444 735 I N 2.920 123.376 120.570 -0.190 0.000 3.206 735 I HA 0.716 4.886 4.170 -0.001 0.000 0.313 735 I C -0.751 175.251 176.117 -0.192 0.000 1.103 735 I CA -0.994 60.136 61.300 -0.283 0.000 0.985 735 I CB 1.890 39.481 38.000 -0.682 0.000 1.240 735 I HN 0.732 nan 8.210 nan 0.000 0.464 736 N N -0.382 118.226 118.700 -0.154 0.000 4.790 736 N HA -0.129 4.610 4.740 -0.001 0.000 0.352 736 N C -0.993 174.541 175.510 0.040 0.000 1.812 736 N CA 0.448 53.473 53.050 -0.042 0.000 2.823 736 N CB -0.506 37.977 38.487 -0.007 0.000 0.434 736 N HN 0.897 nan 8.380 nan 0.000 0.755 737 T N 0.999 115.613 114.554 0.100 0.000 2.901 737 T HA 0.044 4.393 4.350 -0.001 0.000 0.301 737 T C 1.560 176.396 174.700 0.227 0.000 1.012 737 T CA -0.180 62.017 62.100 0.161 0.000 1.135 737 T CB 1.192 70.180 68.868 0.201 0.000 0.936 737 T HN 0.503 nan 8.240 nan 0.000 0.539 738 R N 2.084 122.683 120.500 0.165 0.000 2.159 738 R HA -0.267 4.072 4.340 -0.001 0.000 0.252 738 R C 1.806 178.234 176.300 0.213 0.000 1.144 738 R CA 2.095 58.298 56.100 0.173 0.000 0.961 738 R CB -0.132 30.235 30.300 0.113 0.000 0.877 738 R HN 0.568 nan 8.270 nan 0.000 0.444 739 Q N -1.232 118.624 119.800 0.094 0.000 2.369 739 Q HA -0.094 4.245 4.340 -0.001 0.000 0.206 739 Q C 0.495 176.421 176.000 -0.122 0.000 0.963 739 Q CA 1.170 56.901 55.803 -0.121 0.000 0.894 739 Q CB 0.213 28.739 28.738 -0.352 0.000 0.965 739 Q HN 0.556 nan 8.270 nan 0.000 0.475 740 Y N -1.068 119.377 120.300 0.243 0.000 2.584 740 Y HA 0.285 4.834 4.550 -0.001 0.000 0.254 740 Y C 0.271 176.339 175.900 0.280 0.000 1.177 740 Y CA -0.687 57.568 58.100 0.258 0.000 1.216 740 Y CB 0.366 38.905 38.460 0.131 0.000 1.172 740 Y HN -0.144 nan 8.280 nan 0.000 0.529 741 R N 1.883 122.570 120.500 0.311 0.000 2.442 741 R HA 0.506 4.846 4.340 -0.001 0.000 0.291 741 R C 0.184 176.395 176.300 -0.149 0.000 1.069 741 R CA -0.120 56.020 56.100 0.066 0.000 1.022 741 R CB 0.423 30.717 30.300 -0.010 0.000 0.976 741 R HN 0.248 nan 8.270 nan 0.000 0.443 742 A N 6.193 128.859 122.820 -0.256 0.000 2.407 742 A HA 0.243 4.562 4.320 -0.001 0.000 0.248 742 A C -1.746 175.387 177.584 -0.752 0.000 1.082 742 A CA -1.406 50.248 52.037 -0.638 0.000 0.785 742 A CB 0.274 19.093 19.000 -0.301 0.000 1.020 742 A HN 0.701 nan 8.150 nan 0.000 0.489 743 P HA -0.208 nan 4.420 nan 0.000 0.215 743 P C 1.294 178.309 177.300 -0.476 0.000 1.153 743 P CA 1.678 64.316 63.100 -0.769 0.000 0.853 743 P CB 0.108 31.333 31.700 -0.792 0.000 0.788 744 E N -0.202 119.787 120.200 -0.353 0.000 2.268 744 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 744 E C 1.714 178.241 176.600 -0.122 0.000 0.995 744 E CA 1.096 57.388 56.400 -0.180 0.000 0.836 744 E CB -1.217 28.433 29.700 -0.084 0.000 0.763 744 E HN 0.113 nan 8.360 nan 0.000 0.491 745 V N 1.748 121.550 119.914 -0.186 0.000 2.302 745 V HA -0.181 3.938 4.120 -0.001 0.000 0.243 745 V C 2.633 178.591 176.094 -0.225 0.000 1.036 745 V CA 1.365 63.575 62.300 -0.151 0.000 1.020 745 V CB -0.482 31.195 31.823 -0.243 0.000 0.657 745 V HN 0.137 nan 8.190 nan 0.000 0.453 746 I N -0.025 120.293 120.570 -0.420 0.000 2.163 746 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 746 I C 2.114 178.002 176.117 -0.383 0.000 1.085 746 I CA 1.781 62.682 61.300 -0.664 0.000 1.347 746 I CB -0.307 37.148 38.000 -0.908 0.000 1.044 746 I HN 0.233 nan 8.210 nan 0.000 0.408 747 L N 0.383 121.440 121.223 -0.276 0.000 2.610 747 L HA -0.025 4.314 4.340 -0.001 0.000 0.232 747 L C 0.853 177.705 176.870 -0.030 0.000 1.149 747 L CA 0.349 55.130 54.840 -0.098 0.000 0.872 747 L CB -0.807 41.179 42.059 -0.122 0.000 0.992 747 L HN 0.476 nan 8.230 nan 0.000 0.447 748 N N 0.440 119.118 118.700 -0.037 0.000 2.735 748 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 748 N C 0.542 176.053 175.510 0.001 0.000 1.083 748 N CA -0.107 52.950 53.050 0.011 0.000 0.703 748 N CB -0.664 37.842 38.487 0.031 0.000 1.005 748 N HN 0.392 nan 8.380 nan 0.000 0.550 749 L N 0.251 121.467 121.223 -0.011 0.000 2.592 749 L HA 0.275 4.614 4.340 -0.001 0.000 0.227 749 L C 1.322 178.183 176.870 -0.016 0.000 1.127 749 L CA 0.606 55.433 54.840 -0.022 0.000 0.884 749 L CB -0.169 41.868 42.059 -0.037 0.000 1.065 749 L HN 0.448 nan 8.230 nan 0.000 0.457 750 G N 0.389 109.198 108.800 0.016 0.000 2.722 750 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 750 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 750 G C -1.041 173.899 174.900 0.066 0.000 1.282 750 G CA -0.307 44.773 45.100 -0.034 0.000 0.817 750 G HN 0.287 nan 8.290 nan 0.000 0.605 751 W N 1.860 123.145 121.300 -0.025 0.000 3.031 751 W HA 0.772 5.432 4.660 -0.001 0.000 0.337 751 W C -0.518 176.041 176.519 0.067 0.000 1.187 751 W CA -0.383 56.966 57.345 0.007 0.000 1.166 751 W CB 1.541 31.004 29.460 0.005 0.000 1.437 751 W HN 0.928 nan 8.180 nan 0.000 0.551 752 D N -0.886 119.743 120.400 0.383 0.000 3.076 752 D HA 0.170 4.810 4.640 -0.001 0.000 0.301 752 D C 0.282 176.812 176.300 0.384 0.000 1.260 752 D CA -0.759 53.422 54.000 0.302 0.000 1.027 752 D CB 1.064 41.921 40.800 0.094 0.000 1.370 752 D HN 0.111 nan 8.370 nan 0.000 0.602 753 V N 0.516 120.571 119.914 0.236 0.000 2.867 753 V HA -0.156 3.963 4.120 -0.001 0.000 0.260 753 V C 1.882 178.063 176.094 0.145 0.000 1.099 753 V CA 2.849 65.257 62.300 0.179 0.000 1.122 753 V CB -1.013 30.879 31.823 0.114 0.000 0.708 753 V HN 0.655 nan 8.190 nan 0.000 0.490 754 S N -0.094 115.693 115.700 0.146 0.000 2.481 754 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 754 S C 2.050 176.741 174.600 0.153 0.000 0.996 754 S CA 1.126 59.403 58.200 0.128 0.000 0.942 754 S CB -0.433 62.832 63.200 0.108 0.000 0.768 754 S HN 0.841 nan 8.310 nan 0.000 0.520 755 S N 2.054 117.854 115.700 0.168 0.000 2.402 755 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 755 S C 1.386 176.069 174.600 0.138 0.000 1.021 755 S CA 1.129 59.409 58.200 0.134 0.000 0.974 755 S CB -0.732 62.513 63.200 0.075 0.000 0.800 755 S HN 0.385 nan 8.310 nan 0.000 0.484 756 D N 1.291 121.758 120.400 0.111 0.000 2.182 756 D HA -0.012 4.628 4.640 -0.001 0.000 0.201 756 D C 1.875 178.262 176.300 0.144 0.000 0.986 756 D CA 0.980 55.037 54.000 0.094 0.000 0.847 756 D CB -0.241 40.591 40.800 0.054 0.000 0.942 756 D HN 0.303 nan 8.370 nan 0.000 0.467 757 M N -0.880 118.815 119.600 0.159 0.000 2.175 757 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 757 M C 2.125 178.571 176.300 0.243 0.000 1.063 757 M CA 0.748 56.161 55.300 0.189 0.000 1.119 757 M CB -1.037 31.647 32.600 0.140 0.000 1.377 757 M HN 0.339 nan 8.290 nan 0.000 0.415 758 W N 1.145 122.494 121.300 0.080 0.000 2.358 758 W HA -0.160 4.499 4.660 -0.001 0.000 0.303 758 W C 1.959 178.545 176.519 0.112 0.000 1.208 758 W CA 1.711 59.097 57.345 0.068 0.000 1.274 758 W CB -0.343 29.133 29.460 0.028 0.000 1.138 758 W HN 0.200 nan 8.180 nan 0.000 0.515 759 S N 0.867 116.750 115.700 0.305 0.000 2.382 759 S HA -0.233 4.237 4.470 -0.001 0.000 0.228 759 S C 1.510 176.213 174.600 0.170 0.000 1.027 759 S CA 1.578 59.934 58.200 0.261 0.000 0.991 759 S CB -1.080 62.247 63.200 0.212 0.000 0.823 759 S HN 0.330 nan 8.310 nan 0.000 0.469 760 F N 2.767 122.715 119.950 -0.003 0.000 2.161 760 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 760 F C 2.228 177.992 175.800 -0.060 0.000 1.089 760 F CA 1.167 59.152 58.000 -0.026 0.000 1.282 760 F CB -1.021 37.967 39.000 -0.020 0.000 1.010 760 F HN 0.205 nan 8.300 nan 0.000 0.485 761 G N -0.712 107.921 108.800 -0.279 0.000 2.408 761 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 761 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 761 G C 1.697 176.340 174.900 -0.429 0.000 1.150 761 G CA 1.053 45.861 45.100 -0.486 0.000 0.776 761 G HN 0.511 nan 8.290 nan 0.000 0.542 762 C N -0.058 119.061 119.300 -0.302 0.000 2.446 762 C HA 0.042 4.501 4.460 -0.001 0.000 0.277 762 C C 3.010 178.004 174.990 0.007 0.000 1.275 762 C CA 0.452 59.380 59.018 -0.151 0.000 1.727 762 C CB -0.892 26.869 27.740 0.035 0.000 2.010 762 C HN 0.282 nan 8.230 nan 0.000 0.486 763 V N 1.282 121.237 119.914 0.068 0.000 2.255 763 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 763 V C 2.418 178.510 176.094 -0.004 0.000 1.051 763 V CA 1.981 64.324 62.300 0.072 0.000 1.018 763 V CB -0.688 31.142 31.823 0.013 0.000 0.641 763 V HN 0.550 nan 8.190 nan 0.000 0.445 764 L N -0.090 121.032 121.223 -0.168 0.000 2.083 764 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 764 L C 2.735 179.678 176.870 0.123 0.000 1.083 764 L CA 1.541 56.358 54.840 -0.039 0.000 0.752 764 L CB -0.828 41.119 42.059 -0.186 0.000 0.899 764 L HN 0.386 nan 8.230 nan 0.000 0.433 765 A N -0.208 122.580 122.820 -0.052 0.000 1.933 765 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 765 A C 2.255 179.889 177.584 0.083 0.000 1.175 765 A CA 1.934 53.948 52.037 -0.039 0.000 0.628 765 A CB -0.468 18.391 19.000 -0.235 0.000 0.814 765 A HN 0.475 nan 8.150 nan 0.000 0.444 766 E N -0.203 120.040 120.200 0.071 0.000 2.107 766 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 766 E C 1.854 178.563 176.600 0.182 0.000 0.982 766 E CA 0.710 57.183 56.400 0.123 0.000 0.809 766 E CB -0.174 29.624 29.700 0.165 0.000 0.756 766 E HN 0.632 nan 8.360 nan 0.000 0.459 767 L N 0.045 121.403 121.223 0.226 0.000 2.191 767 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 767 L C 2.271 179.329 176.870 0.313 0.000 1.103 767 L CA 1.011 56.049 54.840 0.330 0.000 0.769 767 L CB -0.381 41.861 42.059 0.305 0.000 0.908 767 L HN 0.296 nan 8.230 nan 0.000 0.438 768 Y N 0.773 121.154 120.300 0.135 0.000 2.269 768 Y HA -0.171 4.378 4.550 -0.001 0.000 0.294 768 Y C 2.813 178.742 175.900 0.047 0.000 1.120 768 Y CA 1.721 59.869 58.100 0.080 0.000 1.159 768 Y CB 0.099 38.663 38.460 0.173 0.000 1.024 768 Y HN 0.176 nan 8.280 nan 0.000 0.532 769 T N -4.341 110.306 114.554 0.155 0.000 3.037 769 T HA 0.311 4.660 4.350 -0.001 0.000 0.252 769 T C 1.706 176.414 174.700 0.012 0.000 1.073 769 T CA 0.558 62.688 62.100 0.051 0.000 1.091 769 T CB -0.003 68.919 68.868 0.089 0.000 0.935 769 T HN 0.532 nan 8.240 nan 0.000 0.488 770 G N 1.407 110.231 108.800 0.039 0.000 2.179 770 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 770 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 770 G C 0.214 175.188 174.900 0.123 0.000 0.977 770 G CA 0.361 45.492 45.100 0.050 0.000 0.641 770 G HN 1.418 nan 8.290 nan 0.000 0.533 771 S N -0.708 115.041 115.700 0.081 0.000 2.599 771 S HA 0.797 5.266 4.470 -0.001 0.000 0.287 771 S C -0.078 174.533 174.600 0.019 0.000 1.105 771 S CA -1.085 57.148 58.200 0.056 0.000 0.899 771 S CB 2.202 65.403 63.200 0.001 0.000 1.100 771 S HN 0.676 nan 8.310 nan 0.000 0.482 772 L N 2.026 123.244 121.223 -0.008 0.000 2.490 772 L HA 0.094 4.433 4.340 -0.001 0.000 0.274 772 L C 1.426 178.180 176.870 -0.193 0.000 1.201 772 L CA -0.466 54.317 54.840 -0.095 0.000 0.869 772 L CB 0.210 42.202 42.059 -0.112 0.000 1.123 772 L HN 0.728 nan 8.230 nan 0.000 0.484 773 L N 3.852 124.885 121.223 -0.318 0.000 2.056 773 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 773 L C 0.413 176.829 176.870 -0.757 0.000 1.078 773 L CA 1.679 56.170 54.840 -0.582 0.000 0.749 773 L CB -0.102 41.489 42.059 -0.781 0.000 0.901 773 L HN 0.337 nan 8.230 nan 0.000 0.433 774 F N 0.809 120.633 119.950 -0.211 0.000 2.359 774 F HA 0.389 4.916 4.527 -0.001 0.000 0.370 774 F C 0.512 176.159 175.800 -0.256 0.000 1.077 774 F CA -0.639 57.209 58.000 -0.254 0.000 1.136 774 F CB 0.294 39.078 39.000 -0.359 0.000 1.387 774 F HN -0.214 nan 8.300 nan 0.000 0.468 775 R N 2.768 123.269 120.500 0.002 0.000 2.308 775 R HA 0.351 4.690 4.340 -0.001 0.000 0.325 775 R C -0.593 175.773 176.300 0.110 0.000 1.161 775 R CA 0.376 56.504 56.100 0.048 0.000 1.022 775 R CB 0.555 30.919 30.300 0.105 0.000 1.091 775 R HN 0.665 nan 8.270 nan 0.000 0.497 776 T N 1.551 116.103 114.554 -0.004 0.000 2.802 776 T HA 0.200 4.549 4.350 -0.001 0.000 0.311 776 T C -0.053 174.652 174.700 0.008 0.000 1.405 776 T CA -0.634 61.451 62.100 -0.024 0.000 1.016 776 T CB 1.088 69.876 68.868 -0.134 0.000 1.352 776 T HN 0.785 nan 8.240 nan 0.000 0.498 777 H N 0.880 119.927 119.070 -0.038 0.000 3.398 777 H HA 0.431 4.986 4.556 -0.001 0.000 0.260 777 H C -0.305 175.008 175.328 -0.026 0.000 1.189 777 H CA -0.407 55.621 56.048 -0.033 0.000 1.145 777 H CB 0.681 30.423 29.762 -0.033 0.000 1.599 777 H HN 0.720 nan 8.280 nan 0.000 0.615 778 E N 0.015 120.054 120.200 -0.268 0.000 2.340 778 E HA 0.248 4.598 4.350 -0.001 0.000 0.273 778 E C -0.454 176.133 176.600 -0.023 0.000 0.891 778 E CA -1.028 55.269 56.400 -0.171 0.000 0.757 778 E CB 1.535 31.113 29.700 -0.203 0.000 1.231 778 E HN 0.151 nan 8.360 nan 0.000 0.439 779 H N 0.787 119.838 119.070 -0.033 0.000 2.319 779 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 779 H C 1.736 176.889 175.328 -0.291 0.000 1.092 779 H CA 1.622 57.555 56.048 -0.192 0.000 1.302 779 H CB 0.138 29.711 29.762 -0.314 0.000 1.373 779 H HN 0.409 nan 8.280 nan 0.000 0.497 780 M N 0.584 120.195 119.600 0.019 0.000 2.065 780 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 780 M C 2.284 178.531 176.300 -0.088 0.000 1.069 780 M CA 1.520 56.855 55.300 0.059 0.000 1.110 780 M CB -0.633 32.173 32.600 0.343 0.000 1.328 780 M HN 0.392 nan 8.290 nan 0.000 0.405 781 E N -1.038 119.134 120.200 -0.047 0.000 2.051 781 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 781 E C 2.084 178.548 176.600 -0.228 0.000 0.991 781 E CA 1.252 57.521 56.400 -0.217 0.000 0.799 781 E CB -0.171 29.517 29.700 -0.020 0.000 0.748 781 E HN 0.417 nan 8.360 nan 0.000 0.449 782 H N 0.887 119.820 119.070 -0.229 0.000 2.319 782 H HA -0.155 4.400 4.556 -0.001 0.000 0.297 782 H C 2.196 177.291 175.328 -0.389 0.000 1.097 782 H CA 1.695 57.581 56.048 -0.270 0.000 1.285 782 H CB -0.397 29.223 29.762 -0.236 0.000 1.368 782 H HN 0.198 nan 8.280 nan 0.000 0.495 783 L N -0.430 120.630 121.223 -0.273 0.000 2.056 783 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 783 L C 2.955 179.632 176.870 -0.322 0.000 1.078 783 L CA 1.070 55.697 54.840 -0.356 0.000 0.749 783 L CB -0.568 41.265 42.059 -0.377 0.000 0.901 783 L HN 0.270 nan 8.230 nan 0.000 0.433 784 A N -0.501 122.030 122.820 -0.481 0.000 1.969 784 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 784 A C 2.292 179.635 177.584 -0.402 0.000 1.169 784 A CA 1.480 53.115 52.037 -0.670 0.000 0.635 784 A CB -0.432 17.552 19.000 -1.693 0.000 0.810 784 A HN 0.346 nan 8.150 nan 0.000 0.445 785 M N -1.323 118.120 119.600 -0.260 0.000 2.175 785 M HA -0.103 4.376 4.480 -0.001 0.000 0.264 785 M C 2.285 178.689 176.300 0.173 0.000 1.063 785 M CA 1.450 56.739 55.300 -0.017 0.000 1.119 785 M CB -0.370 32.312 32.600 0.136 0.000 1.377 785 M HN 0.426 nan 8.290 nan 0.000 0.415 786 M N -0.485 119.181 119.600 0.110 0.000 2.159 786 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 786 M C 1.779 178.162 176.300 0.138 0.000 1.063 786 M CA 1.582 57.005 55.300 0.204 0.000 1.110 786 M CB -0.387 32.190 32.600 -0.037 0.000 1.374 786 M HN 0.240 nan 8.290 nan 0.000 0.411 787 E N -0.456 119.755 120.200 0.019 0.000 2.107 787 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 787 E C 2.063 178.686 176.600 0.038 0.000 0.982 787 E CA 1.179 57.590 56.400 0.019 0.000 0.809 787 E CB 0.020 29.702 29.700 -0.030 0.000 0.756 787 E HN 0.406 nan 8.360 nan 0.000 0.459 788 S N 0.612 116.319 115.700 0.013 0.000 2.414 788 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 788 S C 1.989 176.598 174.600 0.016 0.000 1.022 788 S CA 0.630 58.835 58.200 0.008 0.000 0.958 788 S CB 0.075 63.257 63.200 -0.029 0.000 0.797 788 S HN 0.172 nan 8.310 nan 0.000 0.493 789 I N -0.219 120.377 120.570 0.042 0.000 2.556 789 I HA 0.051 4.220 4.170 -0.001 0.000 0.251 789 I C 1.441 177.587 176.117 0.050 0.000 1.105 789 I CA 0.765 62.061 61.300 -0.007 0.000 1.436 789 I CB -0.004 37.953 38.000 -0.072 0.000 1.139 789 I HN 0.188 nan 8.210 nan 0.000 0.438 790 I N -0.726 119.930 120.570 0.143 0.000 3.649 790 I HA 0.080 4.250 4.170 -0.001 0.000 0.234 790 I C 0.454 176.727 176.117 0.258 0.000 1.053 790 I CA 0.378 61.810 61.300 0.221 0.000 1.538 790 I CB 0.093 38.234 38.000 0.234 0.000 1.445 790 I HN 0.147 nan 8.210 nan 0.000 0.464 791 Q N 0.159 120.076 119.800 0.196 0.000 2.522 791 Q HA 0.468 4.807 4.340 -0.001 0.000 0.285 791 Q C -2.974 173.081 176.000 0.091 0.000 0.982 791 Q CA -1.910 53.978 55.803 0.141 0.000 0.805 791 Q CB 1.893 30.716 28.738 0.141 0.000 1.457 791 Q HN -0.143 nan 8.270 nan 0.000 0.394 792 P HA 0.131 nan 4.420 nan 0.000 0.269 792 P C -0.552 176.762 177.300 0.024 0.000 1.209 792 P CA 0.070 63.192 63.100 0.037 0.000 0.776 792 P CB 0.420 32.141 31.700 0.035 0.000 0.876 793 I N 4.719 125.288 120.570 -0.001 0.000 2.587 793 I HA 0.060 4.229 4.170 -0.001 0.000 0.284 793 I C -1.714 174.400 176.117 -0.004 0.000 1.134 793 I CA -1.710 59.577 61.300 -0.022 0.000 1.410 793 I CB -0.141 37.825 38.000 -0.058 0.000 1.392 793 I HN 0.207 nan 8.210 nan 0.000 0.545 794 P HA -0.079 nan 4.420 nan 0.000 0.261 794 P C 0.329 177.637 177.300 0.015 0.000 1.173 794 P CA 0.132 63.236 63.100 0.008 0.000 0.760 794 P CB 0.558 32.261 31.700 0.005 0.000 0.783 795 K N 3.706 124.118 120.400 0.019 0.000 2.152 795 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 795 K C 2.226 178.859 176.600 0.055 0.000 1.048 795 K CA 2.284 58.590 56.287 0.030 0.000 0.933 795 K CB -0.905 31.603 32.500 0.013 0.000 0.721 795 K HN 0.557 nan 8.250 nan 0.000 0.447 796 N N 0.065 118.791 118.700 0.043 0.000 2.188 796 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 796 N C 1.859 177.432 175.510 0.106 0.000 1.018 796 N CA 1.767 54.862 53.050 0.076 0.000 0.858 796 N CB -0.420 38.091 38.487 0.040 0.000 0.989 796 N HN 0.191 nan 8.380 nan 0.000 0.426 797 M N -0.167 119.463 119.600 0.050 0.000 2.132 797 M HA 0.124 4.603 4.480 -0.001 0.000 0.263 797 M C 2.159 178.473 176.300 0.024 0.000 1.065 797 M CA 1.026 56.337 55.300 0.019 0.000 1.122 797 M CB -0.192 32.394 32.600 -0.025 0.000 1.365 797 M HN 0.336 nan 8.290 nan 0.000 0.411 798 L N -1.408 119.840 121.223 0.042 0.000 2.131 798 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 798 L C 2.507 179.424 176.870 0.079 0.000 1.092 798 L CA 1.186 56.055 54.840 0.049 0.000 0.759 798 L CB -0.791 41.301 42.059 0.056 0.000 0.903 798 L HN 0.261 nan 8.230 nan 0.000 0.435 799 Y N 0.946 121.243 120.300 -0.006 0.000 2.200 799 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 799 Y C 2.538 178.434 175.900 -0.007 0.000 1.137 799 Y CA 1.413 59.510 58.100 -0.004 0.000 1.163 799 Y CB 0.040 38.497 38.460 -0.005 0.000 0.988 799 Y HN 0.103 nan 8.280 nan 0.000 0.518 800 E N 0.140 120.305 120.200 -0.059 0.000 2.268 800 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 800 E C 2.218 178.737 176.600 -0.134 0.000 0.995 800 E CA 0.849 57.166 56.400 -0.137 0.000 0.836 800 E CB -0.331 29.358 29.700 -0.018 0.000 0.763 800 E HN 0.586 nan 8.360 nan 0.000 0.491 801 A N 1.261 124.029 122.820 -0.087 0.000 2.014 801 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 801 A C 2.387 179.925 177.584 -0.077 0.000 1.163 801 A CA 1.692 53.695 52.037 -0.056 0.000 0.652 801 A CB -0.699 18.295 19.000 -0.009 0.000 0.808 801 A HN 0.340 nan 8.150 nan 0.000 0.449 802 T N -1.967 112.511 114.554 -0.127 0.000 2.962 802 T HA -0.057 4.292 4.350 -0.001 0.000 0.270 802 T C 1.524 176.138 174.700 -0.143 0.000 1.088 802 T CA 1.550 63.573 62.100 -0.129 0.000 1.127 802 T CB -0.254 68.525 68.868 -0.149 0.000 0.883 802 T HN 0.531 nan 8.240 nan 0.000 0.493 803 K N 1.362 121.656 120.400 -0.177 0.000 2.379 803 K HA 0.145 4.465 4.320 -0.001 0.000 0.194 803 K C 1.310 177.856 176.600 -0.090 0.000 1.031 803 K CA 0.620 56.821 56.287 -0.143 0.000 1.037 803 K CB 0.357 32.751 32.500 -0.176 0.000 0.824 803 K HN 0.634 nan 8.250 nan 0.000 0.516 804 T N -2.482 112.026 114.554 -0.077 0.000 2.819 804 T HA 0.202 4.551 4.350 -0.001 0.000 0.271 804 T C 0.795 175.472 174.700 -0.039 0.000 0.986 804 T CA -0.857 61.215 62.100 -0.047 0.000 0.989 804 T CB 0.661 69.509 68.868 -0.034 0.000 1.396 804 T HN -0.172 nan 8.240 nan 0.000 0.597 805 N N 0.007 118.696 118.700 -0.018 0.000 2.571 805 N HA 0.043 4.782 4.740 -0.001 0.000 0.189 805 N C 1.640 177.130 175.510 -0.033 0.000 1.154 805 N CA 0.577 53.614 53.050 -0.021 0.000 0.907 805 N CB -0.217 38.278 38.487 0.014 0.000 0.977 805 N HN 0.850 nan 8.380 nan 0.000 0.449 806 G N -0.090 108.715 108.800 0.008 0.000 2.920 806 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.208 806 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.208 806 G C 1.447 176.341 174.900 -0.009 0.000 1.159 806 G CA 0.042 45.202 45.100 0.100 0.000 0.784 806 G HN 0.225 nan 8.290 nan 0.000 0.535 807 S N 1.609 117.255 115.700 -0.089 0.000 2.374 807 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 807 S C 2.402 176.920 174.600 -0.136 0.000 1.037 807 S CA 1.871 60.015 58.200 -0.093 0.000 1.024 807 S CB -0.197 62.950 63.200 -0.089 0.000 0.861 807 S HN 0.513 nan 8.310 nan 0.000 0.456 808 K N -0.267 119.959 120.400 -0.290 0.000 2.515 808 K HA -0.085 4.235 4.320 -0.001 0.000 0.196 808 K C 0.697 177.126 176.600 -0.285 0.000 1.038 808 K CA 1.008 57.103 56.287 -0.319 0.000 0.967 808 K CB -0.531 31.735 32.500 -0.390 0.000 0.780 808 K HN 0.559 nan 8.250 nan 0.000 0.483 809 Y N 0.630 120.941 120.300 0.019 0.000 2.478 809 Y HA 0.203 4.753 4.550 -0.001 0.000 0.261 809 Y C 0.847 176.765 175.900 0.030 0.000 1.127 809 Y CA -0.577 57.540 58.100 0.029 0.000 1.288 809 Y CB 0.531 38.988 38.460 -0.006 0.000 1.084 809 Y HN -0.239 nan 8.280 nan 0.000 0.530 810 V N 1.394 121.381 119.914 0.122 0.000 2.435 810 V HA 0.146 4.266 4.120 -0.001 0.000 0.290 810 V C 0.051 176.182 176.094 0.061 0.000 1.030 810 V CA -1.364 60.988 62.300 0.088 0.000 0.881 810 V CB 1.636 33.494 31.823 0.058 0.000 0.983 810 V HN 0.236 nan 8.190 nan 0.000 0.445 811 N N 3.232 121.974 118.700 0.069 0.000 2.421 811 N HA 0.034 4.773 4.740 -0.001 0.000 0.260 811 N C 1.110 176.649 175.510 0.048 0.000 1.173 811 N CA -0.355 52.727 53.050 0.054 0.000 0.960 811 N CB 0.640 39.163 38.487 0.060 0.000 1.273 811 N HN 0.662 nan 8.380 nan 0.000 0.497 812 K N 3.713 124.135 120.400 0.036 0.000 2.074 812 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 812 K C 0.795 177.426 176.600 0.050 0.000 1.048 812 K CA 1.808 58.118 56.287 0.038 0.000 0.926 812 K CB 0.119 32.631 32.500 0.020 0.000 0.713 812 K HN 0.517 nan 8.250 nan 0.000 0.444 813 D N -0.264 120.160 120.400 0.040 0.000 2.097 813 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 813 D C 1.891 178.215 176.300 0.040 0.000 0.984 813 D CA 1.895 55.918 54.000 0.038 0.000 0.826 813 D CB -0.231 40.586 40.800 0.027 0.000 0.973 813 D HN 0.595 nan 8.370 nan 0.000 0.460 814 E N 0.519 120.743 120.200 0.041 0.000 2.489 814 E HA 0.209 4.559 4.350 -0.001 0.000 0.193 814 E C 1.547 178.175 176.600 0.047 0.000 1.057 814 E CA -0.100 56.324 56.400 0.040 0.000 0.866 814 E CB -0.798 28.925 29.700 0.039 0.000 0.916 814 E HN 0.313 nan 8.360 nan 0.000 0.500 815 L N -0.964 120.294 121.223 0.059 0.000 3.660 815 L HA -0.265 4.074 4.340 -0.001 0.000 0.440 815 L C 0.098 177.005 176.870 0.061 0.000 1.262 815 L CA 0.981 55.863 54.840 0.070 0.000 0.837 815 L CB -1.106 40.996 42.059 0.073 0.000 1.689 815 L HN 0.348 nan 8.230 nan 0.000 0.890 816 K N -0.555 119.883 120.400 0.063 0.000 2.466 816 K HA 0.637 4.956 4.320 -0.001 0.000 0.260 816 K C -0.297 176.352 176.600 0.081 0.000 1.011 816 K CA -1.148 55.178 56.287 0.066 0.000 0.871 816 K CB 1.803 34.343 32.500 0.067 0.000 1.404 816 K HN -0.038 nan 8.250 nan 0.000 0.450 817 L N 1.727 123.003 121.223 0.089 0.000 2.490 817 L HA 0.028 4.367 4.340 -0.001 0.000 0.274 817 L C 0.545 177.521 176.870 0.176 0.000 1.201 817 L CA -0.009 54.905 54.840 0.123 0.000 0.869 817 L CB 0.704 42.824 42.059 0.101 0.000 1.123 817 L HN 0.801 nan 8.230 nan 0.000 0.484 818 A N 6.266 129.201 122.820 0.192 0.000 3.004 818 A HA 0.008 4.327 4.320 -0.001 0.000 0.252 818 A C -0.307 177.433 177.584 0.260 0.000 1.802 818 A CA -0.119 52.026 52.037 0.180 0.000 1.424 818 A CB -0.608 18.477 19.000 0.142 0.000 1.005 818 A HN 0.725 nan 8.150 nan 0.000 0.631 819 W N 2.318 123.642 121.300 0.040 0.000 2.739 819 W HA 0.436 5.095 4.660 -0.001 0.000 0.331 819 W C -2.412 174.124 176.519 0.029 0.000 1.049 819 W CA -2.007 55.360 57.345 0.036 0.000 1.234 819 W CB 2.475 31.956 29.460 0.034 0.000 1.404 819 W HN 0.311 nan 8.180 nan 0.000 0.477 820 P HA 0.070 nan 4.420 nan 0.000 0.257 820 P C 0.447 177.424 177.300 -0.538 0.000 1.325 820 P CA 0.466 62.956 63.100 -1.017 0.000 0.850 820 P CB 0.484 31.679 31.700 -0.842 0.000 1.324 821 E N 1.033 121.100 120.200 -0.222 0.000 2.070 821 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 821 E C 1.060 177.598 176.600 -0.102 0.000 1.004 821 E CA 1.317 57.645 56.400 -0.120 0.000 0.805 821 E CB -0.594 29.085 29.700 -0.035 0.000 0.744 821 E HN 0.212 nan 8.360 nan 0.000 0.451 822 N N 0.175 118.854 118.700 -0.034 0.000 2.322 822 N HA 0.203 4.942 4.740 -0.001 0.000 0.216 822 N C -0.700 174.835 175.510 0.042 0.000 1.144 822 N CA 0.270 53.344 53.050 0.040 0.000 0.830 822 N CB 0.243 38.813 38.487 0.139 0.000 1.034 822 N HN 0.138 nan 8.380 nan 0.000 0.484 823 A N 0.122 122.840 122.820 -0.171 0.000 2.386 823 A HA 0.298 4.617 4.320 -0.001 0.000 0.246 823 A C 1.319 178.876 177.584 -0.046 0.000 1.089 823 A CA 0.015 51.940 52.037 -0.187 0.000 0.790 823 A CB 0.323 18.959 19.000 -0.607 0.000 1.042 823 A HN 0.319 nan 8.150 nan 0.000 0.497 824 S N -0.743 114.971 115.700 0.024 0.000 2.497 824 S HA 0.333 4.802 4.470 -0.001 0.000 0.218 824 S C 0.570 175.181 174.600 0.018 0.000 1.023 824 S CA 0.616 58.836 58.200 0.033 0.000 0.913 824 S CB -0.465 62.775 63.200 0.065 0.000 0.800 824 S HN 1.958 nan 8.310 nan 0.000 0.505 825 S N 0.421 116.127 115.700 0.010 0.000 2.636 825 S HA 0.474 4.944 4.470 -0.001 0.000 0.268 825 S C 0.585 175.182 174.600 -0.005 0.000 1.159 825 S CA -0.536 57.667 58.200 0.006 0.000 0.815 825 S CB 0.105 63.324 63.200 0.032 0.000 1.130 825 S HN 0.428 nan 8.310 nan 0.000 0.471 826 I N -0.907 119.661 120.570 -0.003 0.000 2.546 826 I HA 0.063 4.232 4.170 -0.001 0.000 0.255 826 I C 1.746 177.889 176.117 0.042 0.000 1.163 826 I CA 0.851 62.151 61.300 0.001 0.000 1.457 826 I CB -0.663 37.336 38.000 -0.003 0.000 1.092 826 I HN 0.464 nan 8.210 nan 0.000 0.434 827 N N 1.238 119.969 118.700 0.052 0.000 2.166 827 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 827 N C 2.085 177.673 175.510 0.130 0.000 1.019 827 N CA 1.734 54.829 53.050 0.074 0.000 0.856 827 N CB -0.396 38.119 38.487 0.047 0.000 0.993 827 N HN 0.466 nan 8.380 nan 0.000 0.426 828 S N 0.548 116.332 115.700 0.141 0.000 2.382 828 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 828 S C 1.969 176.790 174.600 0.368 0.000 1.027 828 S CA 0.636 58.982 58.200 0.243 0.000 0.991 828 S CB -0.163 63.176 63.200 0.232 0.000 0.823 828 S HN 0.215 nan 8.310 nan 0.000 0.469 829 I N 0.939 121.658 120.570 0.248 0.000 2.202 829 I HA -0.129 4.041 4.170 -0.001 0.000 0.242 829 I C 2.578 178.839 176.117 0.240 0.000 1.091 829 I CA 1.160 62.620 61.300 0.266 0.000 1.368 829 I CB -0.234 37.776 38.000 0.017 0.000 1.058 829 I HN 0.215 nan 8.210 nan 0.000 0.410 830 K N -0.410 120.090 120.400 0.166 0.000 2.097 830 K HA -0.250 4.069 4.320 -0.001 0.000 0.206 830 K C 2.171 178.870 176.600 0.165 0.000 1.049 830 K CA 1.468 57.837 56.287 0.136 0.000 0.933 830 K CB -0.310 32.251 32.500 0.101 0.000 0.717 830 K HN 0.310 nan 8.250 nan 0.000 0.442 831 H N 0.627 119.756 119.070 0.098 0.000 2.321 831 H HA -0.067 4.489 4.556 -0.001 0.000 0.300 831 H C 1.749 177.120 175.328 0.072 0.000 1.087 831 H CA 1.470 57.563 56.048 0.074 0.000 1.319 831 H CB -0.099 29.707 29.762 0.074 0.000 1.379 831 H HN -0.118 nan 8.280 nan 0.000 0.501 832 V N 0.730 120.700 119.914 0.093 0.000 2.427 832 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 832 V C 2.519 178.622 176.094 0.014 0.000 1.051 832 V CA 1.900 64.200 62.300 0.000 0.000 1.048 832 V CB -0.437 31.429 31.823 0.071 0.000 0.666 832 V HN 0.397 nan 8.190 nan 0.000 0.456 833 K N 0.362 120.815 120.400 0.089 0.000 2.148 833 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 833 K C 2.058 178.664 176.600 0.009 0.000 1.050 833 K CA 1.246 57.573 56.287 0.067 0.000 0.942 833 K CB -0.056 32.498 32.500 0.090 0.000 0.724 833 K HN 0.371 nan 8.250 nan 0.000 0.446 834 K N 0.110 120.501 120.400 -0.016 0.000 2.504 834 K HA 0.005 4.325 4.320 -0.001 0.000 0.195 834 K C 0.237 176.781 176.600 -0.094 0.000 1.036 834 K CA -0.028 56.234 56.287 -0.042 0.000 0.984 834 K CB 0.038 32.524 32.500 -0.023 0.000 0.788 834 K HN 0.124 nan 8.250 nan 0.000 0.488 835 C N 2.422 121.645 119.300 -0.129 0.000 2.624 835 C HA 0.128 4.587 4.460 -0.001 0.000 0.397 835 C C 0.255 175.173 174.990 -0.119 0.000 1.331 835 C CA -1.001 57.926 59.018 -0.152 0.000 1.716 835 C CB -1.188 26.455 27.740 -0.162 0.000 2.452 835 C HN 0.212 nan 8.230 nan 0.000 0.586 836 L N 8.340 129.482 121.223 -0.136 0.000 2.397 836 L HA 0.337 4.677 4.340 -0.001 0.000 0.271 836 L C -1.478 175.272 176.870 -0.200 0.000 1.148 836 L CA -1.145 53.600 54.840 -0.158 0.000 0.825 836 L CB -0.007 41.960 42.059 -0.154 0.000 1.117 836 L HN 0.445 nan 8.230 nan 0.000 0.456 837 P HA -0.046 nan 4.420 nan 0.000 0.270 837 P C 0.821 177.908 177.300 -0.355 0.000 1.223 837 P CA -0.404 62.521 63.100 -0.292 0.000 0.785 837 P CB 0.740 32.176 31.700 -0.440 0.000 0.923 838 L N 2.796 123.899 121.223 -0.200 0.000 2.127 838 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 838 L C 2.474 179.261 176.870 -0.138 0.000 1.089 838 L CA 1.895 56.588 54.840 -0.245 0.000 0.757 838 L CB -1.623 40.145 42.059 -0.486 0.000 0.899 838 L HN 0.450 nan 8.230 nan 0.000 0.434 839 Y N -2.445 117.904 120.300 0.080 0.000 2.439 839 Y HA -0.033 4.516 4.550 -0.001 0.000 0.292 839 Y C 2.223 178.147 175.900 0.040 0.000 1.130 839 Y CA 0.912 59.069 58.100 0.095 0.000 1.254 839 Y CB -0.795 37.751 38.460 0.143 0.000 1.000 839 Y HN -0.006 nan 8.280 nan 0.000 0.554 840 K N 0.725 120.938 120.400 -0.312 0.000 2.296 840 K HA 0.119 4.439 4.320 -0.001 0.000 0.200 840 K C 1.631 178.192 176.600 -0.065 0.000 1.048 840 K CA 1.058 57.251 56.287 -0.156 0.000 0.966 840 K CB -0.093 32.252 32.500 -0.257 0.000 0.754 840 K HN 0.457 nan 8.250 nan 0.000 0.466 841 I N 0.353 120.869 120.570 -0.091 0.000 2.429 841 I HA -0.041 4.128 4.170 -0.001 0.000 0.247 841 I C 0.206 176.365 176.117 0.070 0.000 1.099 841 I CA 0.256 61.539 61.300 -0.028 0.000 1.422 841 I CB 0.192 38.133 38.000 -0.097 0.000 1.112 841 I HN -0.053 nan 8.210 nan 0.000 0.430 842 I N 2.086 122.636 120.570 -0.033 0.000 2.281 842 I HA 0.090 4.259 4.170 -0.001 0.000 0.293 842 I C 0.905 177.046 176.117 0.040 0.000 1.085 842 I CA 0.129 61.349 61.300 -0.133 0.000 1.257 842 I CB 0.772 38.559 38.000 -0.355 0.000 1.430 842 I HN 0.050 nan 8.210 nan 0.000 0.489 843 K N 3.091 123.621 120.400 0.216 0.000 2.228 843 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 843 K C 0.899 177.623 176.600 0.208 0.000 1.051 843 K CA 0.723 57.142 56.287 0.220 0.000 0.960 843 K CB -0.211 32.439 32.500 0.250 0.000 0.743 843 K HN 0.428 nan 8.250 nan 0.000 0.458 844 H N 0.595 119.754 119.070 0.148 0.000 2.767 844 H HA -0.002 4.553 4.556 -0.001 0.000 0.316 844 H C 0.662 176.045 175.328 0.090 0.000 1.059 844 H CA 0.469 56.598 56.048 0.134 0.000 1.461 844 H CB 0.992 30.858 29.762 0.172 0.000 1.475 844 H HN 0.240 nan 8.280 nan 0.000 0.531 845 E N 3.792 123.901 120.200 -0.152 0.000 2.046 845 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 845 E C 1.906 178.546 176.600 0.067 0.000 0.982 845 E CA 0.454 56.835 56.400 -0.031 0.000 0.800 845 E CB 0.295 29.960 29.700 -0.059 0.000 0.756 845 E HN 0.712 nan 8.360 nan 0.000 0.449 846 L N 0.099 121.391 121.223 0.116 0.000 2.093 846 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 846 L C 2.365 179.379 176.870 0.240 0.000 1.085 846 L CA 0.636 55.656 54.840 0.300 0.000 0.755 846 L CB -0.270 42.060 42.059 0.452 0.000 0.904 846 L HN 0.215 nan 8.230 nan 0.000 0.435 847 F N -0.581 119.361 119.950 -0.014 0.000 2.259 847 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 847 F C 2.491 178.130 175.800 -0.268 0.000 1.088 847 F CA 0.936 58.614 58.000 -0.536 0.000 1.358 847 F CB -0.524 38.087 39.000 -0.648 0.000 1.040 847 F HN 0.088 nan 8.300 nan 0.000 0.505 848 C N 0.333 119.541 119.300 -0.153 0.000 2.453 848 C HA -0.178 4.281 4.460 -0.001 0.000 0.277 848 C C 2.725 177.709 174.990 -0.010 0.000 1.262 848 C CA 1.894 60.819 59.018 -0.156 0.000 1.718 848 C CB -1.332 26.431 27.740 0.039 0.000 2.031 848 C HN 0.637 nan 8.230 nan 0.000 0.480 849 D N -1.059 119.395 120.400 0.090 0.000 2.123 849 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 849 D C 1.943 178.293 176.300 0.083 0.000 0.992 849 D CA 1.458 55.554 54.000 0.161 0.000 0.833 849 D CB -0.369 40.570 40.800 0.231 0.000 0.954 849 D HN 0.528 nan 8.370 nan 0.000 0.455 850 F N 0.132 119.923 119.950 -0.266 0.000 2.126 850 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 850 F C 1.894 177.414 175.800 -0.468 0.000 1.096 850 F CA 0.949 58.597 58.000 -0.586 0.000 1.255 850 F CB -0.330 38.258 39.000 -0.687 0.000 0.997 850 F HN 0.053 nan 8.300 nan 0.000 0.479 851 L N -0.938 119.960 121.223 -0.543 0.000 2.109 851 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 851 L C 2.054 178.629 176.870 -0.491 0.000 1.086 851 L CA 1.663 56.098 54.840 -0.675 0.000 0.760 851 L CB -1.091 40.430 42.059 -0.895 0.000 0.910 851 L HN 0.183 nan 8.230 nan 0.000 0.437 852 Y N -1.074 119.044 120.300 -0.302 0.000 2.274 852 Y HA -0.238 4.311 4.550 -0.001 0.000 0.290 852 Y C 2.656 178.467 175.900 -0.147 0.000 1.145 852 Y CA 1.445 59.436 58.100 -0.180 0.000 1.203 852 Y CB -0.198 38.201 38.460 -0.103 0.000 0.984 852 Y HN 0.171 nan 8.280 nan 0.000 0.533 853 S N 0.261 115.941 115.700 -0.034 0.000 2.368 853 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 853 S C 1.939 176.478 174.600 -0.102 0.000 1.030 853 S CA 1.623 59.788 58.200 -0.058 0.000 0.999 853 S CB -0.449 62.689 63.200 -0.103 0.000 0.844 853 S HN 0.374 nan 8.310 nan 0.000 0.459 854 I N 1.075 121.502 120.570 -0.238 0.000 2.193 854 I HA -0.055 4.114 4.170 -0.001 0.000 0.240 854 I C 0.717 176.763 176.117 -0.118 0.000 1.084 854 I CA 0.948 62.131 61.300 -0.194 0.000 1.365 854 I CB -0.269 37.545 38.000 -0.310 0.000 1.064 854 I HN 0.128 nan 8.210 nan 0.000 0.410 855 L N 2.124 123.206 121.223 -0.234 0.000 2.650 855 L HA 0.076 4.416 4.340 -0.001 0.000 0.239 855 L C 0.000 176.953 176.870 0.138 0.000 1.412 855 L CA -0.114 54.549 54.840 -0.296 0.000 1.219 855 L CB -0.740 40.965 42.059 -0.589 0.000 1.534 855 L HN 0.232 nan 8.230 nan 0.000 0.430 856 Q N 0.087 120.047 119.800 0.267 0.000 2.274 856 Q HA 0.262 4.601 4.340 -0.001 0.000 0.256 856 Q C 1.015 177.235 176.000 0.366 0.000 0.927 856 Q CA 0.006 55.975 55.803 0.277 0.000 0.939 856 Q CB 1.586 30.420 28.738 0.160 0.000 1.201 856 Q HN 0.358 nan 8.270 nan 0.000 0.426 857 I N 0.948 121.668 120.570 0.251 0.000 2.315 857 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 857 I C 0.540 176.626 176.117 -0.051 0.000 1.117 857 I CA 0.609 61.911 61.300 0.004 0.000 1.404 857 I CB 0.056 38.031 38.000 -0.041 0.000 1.071 857 I HN 0.654 nan 8.210 nan 0.000 0.419 858 D N 2.006 122.415 120.400 0.016 0.000 2.358 858 D HA 0.024 4.663 4.640 -0.001 0.000 0.258 858 D C -1.446 174.874 176.300 0.034 0.000 1.223 858 D CA -2.162 51.843 54.000 0.009 0.000 0.886 858 D CB 1.126 41.939 40.800 0.022 0.000 1.120 858 D HN 0.044 nan 8.370 nan 0.000 0.482 859 P HA -0.128 nan 4.420 nan 0.000 0.221 859 P C 1.056 178.388 177.300 0.054 0.000 1.150 859 P CA 1.056 64.185 63.100 0.048 0.000 0.800 859 P CB -0.061 31.659 31.700 0.033 0.000 0.787 860 T N -2.870 111.706 114.554 0.038 0.000 3.035 860 T HA 0.030 4.380 4.350 -0.001 0.000 0.268 860 T C 1.806 176.530 174.700 0.041 0.000 1.109 860 T CA 0.553 62.674 62.100 0.036 0.000 1.119 860 T CB -0.962 67.920 68.868 0.024 0.000 0.900 860 T HN 0.073 nan 8.240 nan 0.000 0.503 861 L N -0.408 120.844 121.223 0.047 0.000 2.567 861 L HA 0.293 4.632 4.340 -0.001 0.000 0.225 861 L C 1.229 178.134 176.870 0.059 0.000 1.119 861 L CA -0.258 54.612 54.840 0.050 0.000 0.871 861 L CB -0.083 42.006 42.059 0.050 0.000 1.036 861 L HN 0.050 nan 8.230 nan 0.000 0.459 862 R N 1.606 122.149 120.500 0.070 0.000 2.491 862 R HA 0.162 4.501 4.340 -0.001 0.000 0.283 862 R C -2.058 174.275 176.300 0.056 0.000 1.072 862 R CA -1.489 54.655 56.100 0.073 0.000 1.048 862 R CB 0.135 30.497 30.300 0.103 0.000 0.983 862 R HN -0.076 nan 8.270 nan 0.000 0.450 863 P HA 0.030 nan 4.420 nan 0.000 0.276 863 P C -0.646 176.679 177.300 0.041 0.000 1.244 863 P CA -0.470 62.655 63.100 0.042 0.000 0.801 863 P CB 1.114 32.835 31.700 0.035 0.000 1.006 864 S N 1.127 116.854 115.700 0.045 0.000 2.632 864 S HA 0.269 4.738 4.470 -0.001 0.000 0.267 864 S C -1.737 172.883 174.600 0.034 0.000 1.276 864 S CA -0.994 57.230 58.200 0.038 0.000 0.998 864 S CB 0.112 63.337 63.200 0.042 0.000 0.953 864 S HN 0.229 nan 8.310 nan 0.000 0.547 865 P HA -0.056 nan 4.420 nan 0.000 0.216 865 P C 1.537 178.869 177.300 0.053 0.000 1.150 865 P CA 1.846 64.947 63.100 0.001 0.000 0.837 865 P CB -0.257 31.423 31.700 -0.034 0.000 0.786 866 A N -0.004 122.850 122.820 0.057 0.000 1.933 866 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 866 A C 2.123 179.762 177.584 0.091 0.000 1.175 866 A CA 1.693 53.772 52.037 0.071 0.000 0.628 866 A CB -1.130 17.907 19.000 0.061 0.000 0.814 866 A HN 0.205 nan 8.150 nan 0.000 0.444 867 E N -0.258 119.998 120.200 0.092 0.000 2.107 867 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 867 E C 1.886 178.590 176.600 0.172 0.000 0.982 867 E CA 0.850 57.317 56.400 0.112 0.000 0.809 867 E CB -0.241 29.515 29.700 0.094 0.000 0.756 867 E HN 0.600 nan 8.360 nan 0.000 0.459 868 L N 0.699 122.032 121.223 0.184 0.000 2.141 868 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 868 L C 2.219 179.332 176.870 0.405 0.000 1.094 868 L CA 0.653 55.678 54.840 0.309 0.000 0.763 868 L CB -0.193 42.010 42.059 0.240 0.000 0.908 868 L HN 0.181 nan 8.230 nan 0.000 0.437 869 L N -0.522 120.856 121.223 0.257 0.000 2.456 869 L HA -0.170 4.169 4.340 -0.001 0.000 0.224 869 L C 2.066 179.046 176.870 0.182 0.000 1.148 869 L CA 1.012 55.975 54.840 0.205 0.000 0.825 869 L CB -0.260 41.878 42.059 0.131 0.000 0.937 869 L HN 0.197 nan 8.230 nan 0.000 0.450 870 K N -1.923 118.598 120.400 0.201 0.000 2.367 870 K HA 0.043 4.362 4.320 -0.001 0.000 0.194 870 K C 0.648 177.365 176.600 0.196 0.000 1.027 870 K CA -0.204 56.178 56.287 0.158 0.000 1.075 870 K CB 0.186 32.757 32.500 0.119 0.000 0.845 870 K HN 0.188 nan 8.250 nan 0.000 0.529 871 H N 1.685 120.888 119.070 0.222 0.000 2.871 871 H HA -0.003 4.552 4.556 -0.001 0.000 0.355 871 H C 1.060 176.513 175.328 0.209 0.000 1.092 871 H CA 0.872 57.086 56.048 0.277 0.000 1.420 871 H CB 1.142 31.221 29.762 0.528 0.000 1.400 871 H HN -0.154 nan 8.280 nan 0.000 0.604 872 K N 3.921 124.304 120.400 -0.028 0.000 2.152 872 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 872 K C 1.909 178.652 176.600 0.237 0.000 1.048 872 K CA 0.875 57.208 56.287 0.076 0.000 0.933 872 K CB -0.395 32.097 32.500 -0.013 0.000 0.721 872 K HN 0.557 nan 8.250 nan 0.000 0.447 873 F N 1.165 121.314 119.950 0.332 0.000 2.216 873 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 873 F C 1.392 177.180 175.800 -0.021 0.000 1.085 873 F CA 1.147 59.228 58.000 0.135 0.000 1.326 873 F CB -0.004 38.992 39.000 -0.007 0.000 1.027 873 F HN -0.089 nan 8.300 nan 0.000 0.497 874 L N 0.193 121.312 121.223 -0.173 0.000 2.728 874 L HA 0.223 4.563 4.340 -0.001 0.000 0.235 874 L C 0.207 176.997 176.870 -0.134 0.000 1.197 874 L CA -0.085 54.588 54.840 -0.279 0.000 0.992 874 L CB -0.486 41.517 42.059 -0.094 0.000 1.263 874 L HN 0.082 nan 8.230 nan 0.000 0.484 875 E N 0.000 120.144 120.200 -0.093 0.000 2.725 875 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 875 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 875 E CB 0.000 29.700 29.700 0.000 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440