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 1xyz_1_A DATA FIRST_RESID 516 DATA SEQUENCE NALRDYAEAR GIKIGTCVNY PFYNNSDPTY NSILQREFSM VVCENEMKFD DATA SEQUENCE ALQPRQNVFD FSKGDQLLAF AERNGMQMRG HTLIWHNQNP SWLTNGNWNR DATA SEQUENCE DSLLAVMKNH ITTVMTHYKG KIVEWDVANE CMDDSGNGLR SSIWRNVIGQ DATA SEQUENCE DYLDYAFRYA READPDALLF YNDYNIEDLG PKSNAVFNMI KSMKERGVPI DATA SEQUENCE DGVGFQCHFI NGMSPEYLAS IDQNIKRYAE IGVIVSFTEI DIRIPQSENP DATA SEQUENCE ATAFQVQANN YKELMKICLA NPNCNTFVMW GFTDKYTWIP GTFPGYGNPL DATA SEQUENCE IYDSNYNPKP AYNAIKEALM 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 516 N HA 0.000 nan 4.740 nan 0.000 0.220 516 N C 0.000 175.535 175.510 0.041 0.000 1.280 516 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 516 N CB 0.000 38.538 38.487 0.084 0.000 1.341 517 A N 0.419 123.192 122.820 -0.079 0.000 2.287 517 A HA 0.537 4.856 4.320 -0.001 0.000 0.273 517 A C 1.571 179.133 177.584 -0.037 0.000 1.091 517 A CA -0.365 51.652 52.037 -0.033 0.000 0.817 517 A CB 0.301 19.240 19.000 -0.103 0.000 1.069 517 A HN 0.133 nan 8.150 nan 0.000 0.492 518 L N 0.270 121.447 121.223 -0.077 0.000 2.042 518 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 518 L C 2.841 179.659 176.870 -0.085 0.000 1.076 518 L CA 2.216 56.991 54.840 -0.109 0.000 0.749 518 L CB -0.508 41.405 42.059 -0.244 0.000 0.893 518 L HN 0.968 nan 8.230 nan 0.000 0.432 519 R N -0.393 120.023 120.500 -0.139 0.000 2.152 519 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 519 R C 1.383 177.613 176.300 -0.118 0.000 1.117 519 R CA 1.596 57.635 56.100 -0.102 0.000 0.981 519 R CB -0.613 29.624 30.300 -0.104 0.000 0.870 519 R HN 0.354 nan 8.270 nan 0.000 0.451 520 D N 0.571 120.857 120.400 -0.191 0.000 2.123 520 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 520 D C 1.719 177.836 176.300 -0.306 0.000 0.976 520 D CA 1.268 55.094 54.000 -0.289 0.000 0.831 520 D CB -0.314 40.225 40.800 -0.435 0.000 0.974 520 D HN 0.284 nan 8.370 nan 0.000 0.469 521 Y N 1.527 121.771 120.300 -0.094 0.000 2.263 521 Y HA -0.004 4.545 4.550 -0.002 0.000 0.292 521 Y C 2.509 178.353 175.900 -0.094 0.000 1.130 521 Y CA 0.668 58.711 58.100 -0.095 0.000 1.179 521 Y CB -0.663 37.727 38.460 -0.118 0.000 0.998 521 Y HN -0.083 nan 8.280 nan 0.000 0.532 522 A N 0.250 123.091 122.820 0.035 0.000 1.873 522 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 522 A C 2.059 179.631 177.584 -0.021 0.000 1.186 522 A CA 1.791 53.822 52.037 -0.011 0.000 0.616 522 A CB -0.702 18.284 19.000 -0.023 0.000 0.823 522 A HN 0.479 nan 8.150 nan 0.000 0.442 523 E N -0.184 119.993 120.200 -0.038 0.000 2.097 523 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 523 E C 2.183 178.761 176.600 -0.037 0.000 1.000 523 E CA 1.143 57.517 56.400 -0.043 0.000 0.804 523 E CB -0.319 29.343 29.700 -0.064 0.000 0.740 523 E HN 0.623 nan 8.360 nan 0.000 0.454 524 A N 0.940 123.737 122.820 -0.038 0.000 2.070 524 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 524 A C 1.770 179.349 177.584 -0.008 0.000 1.159 524 A CA 1.071 53.094 52.037 -0.023 0.000 0.656 524 A CB -0.082 18.912 19.000 -0.009 0.000 0.800 524 A HN 0.010 nan 8.150 nan 0.000 0.453 525 R N -1.439 119.056 120.500 -0.007 0.000 2.362 525 R HA 0.200 4.539 4.340 -0.001 0.000 0.227 525 R C 1.113 177.403 176.300 -0.017 0.000 0.905 525 R CA 0.591 56.684 56.100 -0.011 0.000 1.067 525 R CB -0.561 29.730 30.300 -0.015 0.000 1.078 525 R HN 0.794 nan 8.270 nan 0.000 0.516 526 G N 1.620 110.409 108.800 -0.018 0.000 2.176 526 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 526 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 526 G C -0.054 174.836 174.900 -0.017 0.000 1.024 526 G CA -0.057 45.033 45.100 -0.017 0.000 0.755 526 G HN 0.143 nan 8.290 nan 0.000 0.507 527 I N -0.160 120.399 120.570 -0.018 0.000 2.530 527 I HA 0.514 4.683 4.170 -0.001 0.000 0.297 527 I C 0.004 176.124 176.117 0.005 0.000 1.011 527 I CA -1.560 59.733 61.300 -0.012 0.000 1.107 527 I CB 1.850 39.832 38.000 -0.030 0.000 1.285 527 I HN -0.139 nan 8.210 nan 0.000 0.436 528 K N 5.647 126.062 120.400 0.026 0.000 2.185 528 K HA 0.544 4.863 4.320 -0.001 0.000 0.269 528 K C -0.762 175.903 176.600 0.108 0.000 0.987 528 K CA -0.537 55.776 56.287 0.043 0.000 0.865 528 K CB 2.357 34.871 32.500 0.023 0.000 1.090 528 K HN 0.576 nan 8.250 nan 0.000 0.450 529 I N 1.249 121.905 120.570 0.143 0.000 2.406 529 I HA 0.550 4.719 4.170 -0.001 0.000 0.290 529 I C -0.172 176.143 176.117 0.330 0.000 0.999 529 I CA -0.092 61.369 61.300 0.267 0.000 1.124 529 I CB 1.447 39.580 38.000 0.221 0.000 1.289 529 I HN 0.674 nan 8.210 nan 0.000 0.441 530 G N 3.665 112.636 108.800 0.286 0.000 2.921 530 G HA2 0.665 4.624 3.960 -0.001 0.000 0.291 530 G HA3 0.665 4.624 3.960 -0.001 0.000 0.291 530 G C -1.408 173.388 174.900 -0.173 0.000 1.370 530 G CA -0.440 44.713 45.100 0.088 0.000 0.847 530 G HN 0.539 nan 8.290 nan 0.000 0.532 531 T N -2.013 112.325 114.554 -0.360 0.000 2.840 531 T HA 0.461 4.810 4.350 -0.001 0.000 0.317 531 T C -0.001 174.514 174.700 -0.308 0.000 1.401 531 T CA -0.034 61.849 62.100 -0.363 0.000 1.028 531 T CB 0.478 68.955 68.868 -0.651 0.000 1.317 531 T HN 1.476 nan 8.240 nan 0.000 0.495 532 C N 2.404 121.466 119.300 -0.396 0.000 2.604 532 C HA 0.838 5.297 4.460 -0.001 0.000 0.396 532 C C 0.285 175.039 174.990 -0.395 0.000 1.282 532 C CA -0.634 58.014 59.018 -0.616 0.000 2.292 532 C CB -0.688 26.147 27.740 -1.508 0.000 2.633 532 C HN 0.655 nan 8.230 nan 0.000 0.620 533 V N 5.043 124.761 119.914 -0.326 0.000 2.350 533 V HA 0.305 4.425 4.120 -0.001 0.000 0.276 533 V C 0.271 176.279 176.094 -0.142 0.000 1.028 533 V CA -0.121 62.059 62.300 -0.200 0.000 0.860 533 V CB 0.551 32.129 31.823 -0.409 0.000 0.990 533 V HN 0.907 nan 8.190 nan 0.000 0.453 534 N N 2.536 121.168 118.700 -0.113 0.000 2.424 534 N HA 0.078 4.817 4.740 -0.001 0.000 0.257 534 N C 0.834 176.217 175.510 -0.211 0.000 1.250 534 N CA -0.392 52.520 53.050 -0.231 0.000 0.946 534 N CB 0.924 39.165 38.487 -0.409 0.000 1.175 534 N HN 0.659 nan 8.380 nan 0.000 0.477 535 Y N 2.132 122.299 120.300 -0.221 0.000 2.193 535 Y HA -0.111 4.438 4.550 -0.001 0.000 0.285 535 Y C -0.793 175.032 175.900 -0.125 0.000 1.166 535 Y CA 1.596 59.661 58.100 -0.059 0.000 1.181 535 Y CB -1.248 37.171 38.460 -0.067 0.000 0.976 535 Y HN 0.560 nan 8.280 nan 0.000 0.520 536 P HA -0.225 nan 4.420 nan 0.000 0.220 536 P C 1.522 178.521 177.300 -0.502 0.000 1.144 536 P CA 1.561 64.316 63.100 -0.575 0.000 0.800 536 P CB -0.451 30.836 31.700 -0.688 0.000 0.772 537 F N -0.558 118.994 119.950 -0.664 0.000 2.091 537 F HA -0.283 4.242 4.527 -0.002 0.000 0.299 537 F C 1.898 177.328 175.800 -0.616 0.000 1.103 537 F CA 1.649 59.300 58.000 -0.581 0.000 1.228 537 F CB -0.958 37.629 39.000 -0.688 0.000 0.984 537 F HN -0.100 nan 8.300 nan 0.000 0.477 538 Y N 0.856 120.850 120.300 -0.509 0.000 2.145 538 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 538 Y C 2.256 177.857 175.900 -0.498 0.000 1.145 538 Y CA 1.632 59.409 58.100 -0.538 0.000 1.148 538 Y CB -1.118 37.117 38.460 -0.376 0.000 0.981 538 Y HN 0.302 nan 8.280 nan 0.000 0.507 539 N N -0.893 117.580 118.700 -0.378 0.000 2.322 539 N HA -0.068 4.671 4.740 -0.001 0.000 0.194 539 N C -0.409 174.973 175.510 -0.214 0.000 1.126 539 N CA 0.498 53.408 53.050 -0.233 0.000 0.845 539 N CB -0.791 37.603 38.487 -0.155 0.000 0.976 539 N HN 0.238 nan 8.380 nan 0.000 0.475 540 N N -0.291 118.235 118.700 -0.290 0.000 2.741 540 N HA -0.194 4.545 4.740 -0.001 0.000 0.250 540 N C 0.183 175.617 175.510 -0.127 0.000 1.115 540 N CA 1.029 53.950 53.050 -0.216 0.000 0.724 540 N CB -1.617 36.764 38.487 -0.177 0.000 1.090 540 N HN 0.656 nan 8.380 nan 0.000 0.558 541 S N -1.401 114.223 115.700 -0.126 0.000 2.522 541 S HA -0.019 4.450 4.470 -0.001 0.000 0.227 541 S C 0.426 175.021 174.600 -0.008 0.000 0.986 541 S CA 0.505 58.672 58.200 -0.056 0.000 0.929 541 S CB 0.607 63.780 63.200 -0.045 0.000 0.769 541 S HN 0.266 nan 8.310 nan 0.000 0.529 542 D N 1.294 121.687 120.400 -0.012 0.000 2.363 542 D HA 0.404 5.043 4.640 -0.001 0.000 0.258 542 D C -2.382 173.959 176.300 0.069 0.000 1.259 542 D CA -2.178 51.869 54.000 0.078 0.000 0.921 542 D CB 1.761 42.677 40.800 0.193 0.000 1.201 542 D HN -0.070 nan 8.370 nan 0.000 0.524 543 P HA -0.094 nan 4.420 nan 0.000 0.216 543 P C 1.296 178.579 177.300 -0.028 0.000 1.150 543 P CA 1.142 64.241 63.100 -0.001 0.000 0.837 543 P CB 0.429 32.122 31.700 -0.013 0.000 0.786 544 T N -1.696 112.797 114.554 -0.101 0.000 2.788 544 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 544 T C 1.591 176.086 174.700 -0.342 0.000 1.044 544 T CA 1.112 63.034 62.100 -0.296 0.000 1.139 544 T CB -1.076 67.474 68.868 -0.530 0.000 0.867 544 T HN 0.097 nan 8.240 nan 0.000 0.454 545 Y N 2.876 123.005 120.300 -0.285 0.000 2.097 545 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 545 Y C 2.183 178.187 175.900 0.174 0.000 1.152 545 Y CA 1.677 59.816 58.100 0.066 0.000 1.136 545 Y CB -0.470 38.120 38.460 0.217 0.000 0.975 545 Y HN 0.120 nan 8.280 nan 0.000 0.498 546 N N -0.157 118.709 118.700 0.276 0.000 2.166 546 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 546 N C 2.090 177.668 175.510 0.114 0.000 1.019 546 N CA 1.644 54.822 53.050 0.213 0.000 0.856 546 N CB -0.694 37.883 38.487 0.150 0.000 0.993 546 N HN 0.554 nan 8.380 nan 0.000 0.426 547 S N 0.102 115.814 115.700 0.019 0.000 2.383 547 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 547 S C 1.989 176.539 174.600 -0.085 0.000 1.026 547 S CA 0.522 58.709 58.200 -0.022 0.000 0.981 547 S CB -0.489 62.680 63.200 -0.052 0.000 0.818 547 S HN 0.245 nan 8.310 nan 0.000 0.472 548 I N 0.868 121.334 120.570 -0.172 0.000 2.286 548 I HA -0.054 4.115 4.170 -0.001 0.000 0.245 548 I C 2.471 178.381 176.117 -0.344 0.000 1.104 548 I CA 0.715 61.833 61.300 -0.304 0.000 1.397 548 I CB -0.385 37.342 38.000 -0.455 0.000 1.072 548 I HN 0.268 nan 8.210 nan 0.000 0.417 549 L N 1.472 122.521 121.223 -0.290 0.000 1.990 549 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 549 L C 2.683 179.635 176.870 0.137 0.000 1.072 549 L CA 2.181 56.966 54.840 -0.091 0.000 0.755 549 L CB -0.848 41.216 42.059 0.009 0.000 0.889 549 L HN 0.411 nan 8.230 nan 0.000 0.432 550 Q N -1.305 118.610 119.800 0.192 0.000 2.369 550 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 550 Q C 2.225 178.195 176.000 -0.049 0.000 0.963 550 Q CA 1.373 57.237 55.803 0.101 0.000 0.894 550 Q CB -0.389 28.420 28.738 0.117 0.000 0.965 550 Q HN 0.578 nan 8.270 nan 0.000 0.475 551 R N 0.254 120.702 120.500 -0.087 0.000 2.105 551 R HA 0.005 4.344 4.340 -0.001 0.000 0.214 551 R C 1.553 177.731 176.300 -0.203 0.000 1.091 551 R CA 0.823 56.844 56.100 -0.131 0.000 1.007 551 R CB 0.454 30.683 30.300 -0.120 0.000 0.912 551 R HN 0.199 nan 8.270 nan 0.000 0.450 552 E N -0.425 119.558 120.200 -0.363 0.000 2.340 552 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 552 E C -0.327 175.820 176.600 -0.754 0.000 0.996 552 E CA 0.379 56.416 56.400 -0.605 0.000 0.869 552 E CB 0.369 29.525 29.700 -0.907 0.000 0.835 552 E HN 0.102 nan 8.360 nan 0.000 0.493 553 F N 0.606 120.502 119.950 -0.091 0.000 2.470 553 F HA 0.169 4.695 4.527 -0.001 0.000 0.329 553 F C 1.396 177.159 175.800 -0.061 0.000 1.072 553 F CA -0.826 57.136 58.000 -0.063 0.000 0.989 553 F CB 1.637 40.593 39.000 -0.072 0.000 1.193 553 F HN -0.250 nan 8.300 nan 0.000 0.481 554 S N 0.862 116.652 115.700 0.150 0.000 2.559 554 S HA 0.412 4.881 4.470 -0.001 0.000 0.226 554 S C -0.057 174.571 174.600 0.046 0.000 1.000 554 S CA -0.302 57.929 58.200 0.052 0.000 0.948 554 S CB 0.055 63.264 63.200 0.015 0.000 0.870 554 S HN 0.698 nan 8.310 nan 0.000 0.497 555 M N 1.943 121.591 119.600 0.079 0.000 2.413 555 M HA 0.577 5.056 4.480 -0.001 0.000 0.287 555 M C -2.089 174.199 176.300 -0.020 0.000 1.186 555 M CA -0.719 54.589 55.300 0.014 0.000 0.927 555 M CB 2.207 34.809 32.600 0.004 0.000 1.715 555 M HN 0.125 nan 8.290 nan 0.000 0.478 556 V N 1.569 121.444 119.914 -0.065 0.000 3.040 556 V HA 0.990 5.109 4.120 -0.001 0.000 0.312 556 V C -1.353 174.651 176.094 -0.150 0.000 1.115 556 V CA -0.678 61.551 62.300 -0.118 0.000 0.998 556 V CB 1.847 33.610 31.823 -0.100 0.000 1.042 556 V HN 0.728 nan 8.190 nan 0.000 0.433 557 V N 0.246 120.049 119.914 -0.185 0.000 2.888 557 V HA 0.408 4.527 4.120 -0.001 0.000 0.309 557 V C -0.174 175.809 176.094 -0.185 0.000 1.114 557 V CA -0.523 61.674 62.300 -0.171 0.000 0.940 557 V CB 1.879 33.626 31.823 -0.126 0.000 1.021 557 V HN 1.181 nan 8.190 nan 0.000 0.426 558 C N 2.223 121.465 119.300 -0.096 0.000 2.576 558 C HA 0.153 4.612 4.460 -0.001 0.000 0.401 558 C C 1.970 176.944 174.990 -0.025 0.000 1.314 558 C CA 0.186 59.190 59.018 -0.024 0.000 1.855 558 C CB -0.095 27.679 27.740 0.057 0.000 2.537 558 C HN 1.133 nan 8.230 nan 0.000 0.578 559 E N 2.162 122.296 120.200 -0.110 0.000 2.047 559 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 559 E C 1.202 177.886 176.600 0.140 0.000 0.987 559 E CA 1.317 57.626 56.400 -0.152 0.000 0.799 559 E CB 0.185 29.726 29.700 -0.266 0.000 0.752 559 E HN 0.742 nan 8.360 nan 0.000 0.449 560 N N -0.841 117.934 118.700 0.124 0.000 2.075 560 N HA 0.001 4.740 4.740 -0.001 0.000 0.226 560 N C 0.605 176.193 175.510 0.129 0.000 1.343 560 N CA 0.155 53.297 53.050 0.154 0.000 0.881 560 N CB 0.577 39.129 38.487 0.109 0.000 1.100 560 N HN 0.007 nan 8.380 nan 0.000 0.495 561 E N 0.522 120.781 120.200 0.099 0.000 2.478 561 E HA 0.144 4.493 4.350 -0.001 0.000 0.198 561 E C 0.977 177.657 176.600 0.133 0.000 1.046 561 E CA 0.738 57.182 56.400 0.074 0.000 0.870 561 E CB 0.042 29.738 29.700 -0.006 0.000 0.818 561 E HN 0.308 nan 8.360 nan 0.000 0.527 562 M N -0.159 119.538 119.600 0.161 0.000 2.496 562 M HA 0.184 4.664 4.480 -0.001 0.000 0.330 562 M C -0.168 176.272 176.300 0.234 0.000 1.133 562 M CA -0.122 55.302 55.300 0.206 0.000 0.964 562 M CB 0.659 33.361 32.600 0.169 0.000 1.401 562 M HN -0.192 nan 8.290 nan 0.000 0.520 563 K N -0.195 120.336 120.400 0.218 0.000 2.138 563 K HA 0.167 4.486 4.320 -0.001 0.000 0.251 563 K C 0.586 177.384 176.600 0.331 0.000 1.015 563 K CA -0.379 56.065 56.287 0.262 0.000 0.917 563 K CB 0.999 33.670 32.500 0.285 0.000 1.021 563 K HN -0.056 nan 8.250 nan 0.000 0.485 564 F N 2.617 122.677 119.950 0.183 0.000 2.091 564 F HA -0.299 4.228 4.527 -0.001 0.000 0.299 564 F C 2.041 177.894 175.800 0.088 0.000 1.103 564 F CA 2.380 60.434 58.000 0.090 0.000 1.228 564 F CB -0.099 38.863 39.000 -0.064 0.000 0.984 564 F HN 0.758 nan 8.300 nan 0.000 0.477 565 D N -0.146 120.461 120.400 0.345 0.000 2.178 565 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 565 D C 1.982 178.381 176.300 0.165 0.000 0.980 565 D CA 1.309 55.437 54.000 0.214 0.000 0.842 565 D CB -0.979 39.882 40.800 0.101 0.000 0.948 565 D HN 0.346 nan 8.370 nan 0.000 0.472 566 A N 0.488 123.403 122.820 0.158 0.000 1.898 566 A HA 0.128 4.447 4.320 -0.001 0.000 0.214 566 A C 2.516 180.157 177.584 0.095 0.000 1.183 566 A CA 0.533 52.636 52.037 0.108 0.000 0.622 566 A CB -0.649 18.415 19.000 0.107 0.000 0.824 566 A HN 0.244 nan 8.150 nan 0.000 0.444 567 L N -1.588 119.718 121.223 0.138 0.000 2.131 567 L HA 0.011 4.351 4.340 -0.001 0.000 0.206 567 L C 1.671 178.518 176.870 -0.039 0.000 1.087 567 L CA 0.917 55.819 54.840 0.103 0.000 0.767 567 L CB 0.126 42.327 42.059 0.236 0.000 0.917 567 L HN 0.479 nan 8.230 nan 0.000 0.441 568 Q N -0.051 119.738 119.800 -0.017 0.000 3.122 568 Q HA 0.169 4.508 4.340 -0.001 0.000 0.282 568 Q C -1.890 174.221 176.000 0.184 0.000 0.947 568 Q CA -1.526 54.170 55.803 -0.178 0.000 0.812 568 Q CB 1.273 29.861 28.738 -0.250 0.000 1.333 568 Q HN 0.015 nan 8.270 nan 0.000 0.430 569 P HA -0.118 nan 4.420 nan 0.000 0.220 569 P C -0.225 177.238 177.300 0.273 0.000 1.148 569 P CA 0.842 64.058 63.100 0.192 0.000 0.803 569 P CB 0.487 32.225 31.700 0.064 0.000 0.782 570 R N -0.806 119.702 120.500 0.014 0.000 2.837 570 R HA 0.343 4.682 4.340 -0.001 0.000 0.271 570 R C -0.103 175.711 176.300 -0.810 0.000 0.993 570 R CA -0.915 55.007 56.100 -0.297 0.000 0.931 570 R CB 1.291 31.468 30.300 -0.204 0.000 1.206 570 R HN -0.077 nan 8.270 nan 0.000 0.474 571 Q N 1.899 120.875 119.800 -1.373 0.000 2.274 571 Q HA -0.082 4.257 4.340 -0.001 0.000 0.280 571 Q C -0.232 175.367 176.000 -0.668 0.000 1.047 571 Q CA 0.638 55.575 55.803 -1.444 0.000 0.907 571 Q CB 0.220 28.245 28.738 -1.188 0.000 1.171 571 Q HN 0.502 nan 8.270 nan 0.000 0.381 572 N N 1.771 120.142 118.700 -0.550 0.000 2.741 572 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 572 N C -1.637 173.717 175.510 -0.259 0.000 1.112 572 N CA 0.853 53.741 53.050 -0.271 0.000 0.750 572 N CB -0.724 37.721 38.487 -0.070 0.000 1.119 572 N HN 0.280 nan 8.380 nan 0.000 0.561 573 V N 1.539 121.163 119.914 -0.483 0.000 2.378 573 V HA 0.511 4.630 4.120 -0.001 0.000 0.288 573 V C -0.121 175.643 176.094 -0.551 0.000 1.016 573 V CA -0.487 61.618 62.300 -0.326 0.000 0.840 573 V CB 1.095 32.774 31.823 -0.239 0.000 0.994 573 V HN 0.039 nan 8.190 nan 0.000 0.431 574 F N 2.595 122.380 119.950 -0.275 0.000 2.458 574 F HA 0.518 5.044 4.527 -0.001 0.000 0.336 574 F C 0.179 175.616 175.800 -0.605 0.000 1.114 574 F CA -0.652 57.039 58.000 -0.516 0.000 0.987 574 F CB 1.694 40.212 39.000 -0.803 0.000 1.130 574 F HN 0.395 nan 8.300 nan 0.000 0.458 575 D N 3.252 123.423 120.400 -0.381 0.000 2.441 575 D HA 0.237 4.876 4.640 -0.001 0.000 0.231 575 D C -0.312 175.872 176.300 -0.194 0.000 1.073 575 D CA -0.294 53.566 54.000 -0.234 0.000 0.850 575 D CB 0.427 41.173 40.800 -0.090 0.000 1.062 575 D HN 0.264 nan 8.370 nan 0.000 0.524 576 F N 1.379 121.369 119.950 0.066 0.000 2.664 576 F HA 0.038 4.564 4.527 -0.001 0.000 0.303 576 F C 2.473 178.370 175.800 0.163 0.000 1.092 576 F CA -0.123 57.941 58.000 0.107 0.000 1.305 576 F CB -0.247 38.695 39.000 -0.098 0.000 1.054 576 F HN 0.318 nan 8.300 nan 0.000 0.565 577 S N 0.554 116.404 115.700 0.250 0.000 2.359 577 S HA -0.278 4.191 4.470 -0.001 0.000 0.222 577 S C 2.016 176.756 174.600 0.232 0.000 1.038 577 S CA 1.362 59.689 58.200 0.212 0.000 1.051 577 S CB -0.490 62.788 63.200 0.131 0.000 0.944 577 S HN 0.402 nan 8.310 nan 0.000 0.433 578 K N 1.187 121.693 120.400 0.177 0.000 2.057 578 K HA 0.042 4.361 4.320 -0.001 0.000 0.206 578 K C 2.538 179.327 176.600 0.314 0.000 1.050 578 K CA 1.023 57.400 56.287 0.151 0.000 0.935 578 K CB -0.812 31.587 32.500 -0.169 0.000 0.715 578 K HN 0.550 nan 8.250 nan 0.000 0.439 579 G N 1.580 110.573 108.800 0.321 0.000 2.422 579 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 579 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 579 G C 0.957 176.109 174.900 0.420 0.000 1.146 579 G CA 0.951 46.260 45.100 0.348 0.000 0.769 579 G HN 0.180 nan 8.290 nan 0.000 0.547 580 D N -0.351 120.331 120.400 0.470 0.000 2.183 580 D HA -0.051 4.588 4.640 -0.001 0.000 0.203 580 D C 2.340 178.830 176.300 0.316 0.000 0.969 580 D CA 0.652 54.889 54.000 0.395 0.000 0.842 580 D CB -0.208 40.793 40.800 0.336 0.000 0.957 580 D HN 0.426 nan 8.370 nan 0.000 0.484 581 Q N -0.168 119.834 119.800 0.336 0.000 2.084 581 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 581 Q C 2.059 178.299 176.000 0.400 0.000 0.978 581 Q CA 0.790 56.798 55.803 0.342 0.000 0.844 581 Q CB -0.080 28.889 28.738 0.386 0.000 0.898 581 Q HN 0.186 nan 8.270 nan 0.000 0.426 582 L N 0.558 122.026 121.223 0.409 0.000 2.093 582 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 582 L C 2.135 179.145 176.870 0.233 0.000 1.085 582 L CA 1.294 56.284 54.840 0.251 0.000 0.755 582 L CB -0.627 41.495 42.059 0.104 0.000 0.904 582 L HN 0.346 nan 8.230 nan 0.000 0.435 583 L N -0.218 121.134 121.223 0.216 0.000 2.046 583 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 583 L C 2.483 179.455 176.870 0.171 0.000 1.077 583 L CA 2.001 56.942 54.840 0.169 0.000 0.747 583 L CB -0.983 41.200 42.059 0.207 0.000 0.896 583 L HN 0.265 nan 8.230 nan 0.000 0.432 584 A N -0.846 122.098 122.820 0.206 0.000 1.902 584 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 584 A C 2.275 179.976 177.584 0.195 0.000 1.181 584 A CA 1.847 53.987 52.037 0.172 0.000 0.623 584 A CB -1.190 17.915 19.000 0.174 0.000 0.818 584 A HN 0.583 nan 8.150 nan 0.000 0.443 585 F N 1.044 121.067 119.950 0.121 0.000 2.102 585 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 585 F C 2.469 178.300 175.800 0.052 0.000 1.105 585 F CA 1.298 59.372 58.000 0.123 0.000 1.239 585 F CB -0.443 38.712 39.000 0.258 0.000 0.991 585 F HN 0.247 nan 8.300 nan 0.000 0.474 586 A N 0.340 123.225 122.820 0.109 0.000 1.883 586 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 586 A C 2.134 179.654 177.584 -0.106 0.000 1.186 586 A CA 2.001 54.008 52.037 -0.050 0.000 0.624 586 A CB -0.982 18.035 19.000 0.030 0.000 0.822 586 A HN 0.592 nan 8.150 nan 0.000 0.444 587 E N -0.532 119.645 120.200 -0.038 0.000 2.110 587 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 587 E C 2.148 178.702 176.600 -0.076 0.000 0.988 587 E CA 1.320 57.695 56.400 -0.042 0.000 0.804 587 E CB -0.213 29.485 29.700 -0.003 0.000 0.745 587 E HN 0.812 nan 8.360 nan 0.000 0.458 588 R N 0.384 120.827 120.500 -0.096 0.000 2.307 588 R HA 0.078 4.417 4.340 -0.001 0.000 0.199 588 R C 0.937 177.132 176.300 -0.175 0.000 1.000 588 R CA 0.659 56.695 56.100 -0.107 0.000 1.023 588 R CB 0.059 30.319 30.300 -0.067 0.000 0.908 588 R HN 0.008 nan 8.270 nan 0.000 0.473 589 N N 0.701 119.245 118.700 -0.261 0.000 2.204 589 N HA 0.076 4.815 4.740 -0.001 0.000 0.219 589 N C 0.105 175.501 175.510 -0.190 0.000 1.151 589 N CA 0.701 53.577 53.050 -0.289 0.000 0.867 589 N CB 1.453 39.623 38.487 -0.528 0.000 1.043 589 N HN 0.476 nan 8.380 nan 0.000 0.516 590 G N 1.818 110.535 108.800 -0.137 0.000 2.305 590 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.287 590 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.287 590 G C 0.007 174.857 174.900 -0.084 0.000 1.036 590 G CA 0.439 45.482 45.100 -0.095 0.000 0.887 590 G HN 0.234 nan 8.290 nan 0.000 0.505 591 M N -0.659 118.887 119.600 -0.091 0.000 2.578 591 M HA 0.468 4.947 4.480 -0.001 0.000 0.321 591 M C 0.545 176.816 176.300 -0.047 0.000 1.182 591 M CA -0.632 54.631 55.300 -0.061 0.000 0.965 591 M CB 1.745 34.307 32.600 -0.063 0.000 1.694 591 M HN 0.223 nan 8.290 nan 0.000 0.461 592 Q N 1.480 121.256 119.800 -0.040 0.000 2.180 592 Q HA 0.713 5.052 4.340 -0.001 0.000 0.241 592 Q C -1.078 174.879 176.000 -0.071 0.000 0.970 592 Q CA -0.567 55.206 55.803 -0.050 0.000 0.919 592 Q CB 2.406 31.116 28.738 -0.047 0.000 1.222 592 Q HN 0.624 nan 8.270 nan 0.000 0.482 593 M N 0.436 119.971 119.600 -0.108 0.000 2.446 593 M HA 0.450 4.929 4.480 -0.001 0.000 0.294 593 M C -1.596 174.555 176.300 -0.249 0.000 1.158 593 M CA -0.450 54.753 55.300 -0.162 0.000 0.899 593 M CB 2.014 34.517 32.600 -0.162 0.000 1.687 593 M HN 0.477 nan 8.290 nan 0.000 0.455 594 R N 1.579 121.910 120.500 -0.280 0.000 2.540 594 R HA 0.650 4.989 4.340 -0.001 0.000 0.287 594 R C -0.122 175.870 176.300 -0.513 0.000 0.980 594 R CA -0.824 55.052 56.100 -0.373 0.000 0.966 594 R CB 1.763 31.891 30.300 -0.286 0.000 1.106 594 R HN 0.876 nan 8.270 nan 0.000 0.480 595 G N 0.956 109.249 108.800 -0.845 0.000 2.322 595 G HA2 0.310 4.270 3.960 -0.001 0.000 0.309 595 G HA3 0.310 4.270 3.960 -0.001 0.000 0.309 595 G C -1.273 173.430 174.900 -0.329 0.000 1.121 595 G CA -0.124 44.293 45.100 -1.139 0.000 0.886 595 G HN 0.641 nan 8.290 nan 0.000 0.447 596 H N 0.388 119.350 119.070 -0.180 0.000 3.018 596 H HA 0.648 5.203 4.556 -0.002 0.000 0.334 596 H C -0.851 174.528 175.328 0.086 0.000 0.983 596 H CA -0.311 55.726 56.048 -0.018 0.000 1.363 596 H CB 2.155 31.897 29.762 -0.035 0.000 1.668 596 H HN 0.636 nan 8.280 nan 0.000 0.513 597 T N 4.629 119.091 114.554 -0.153 0.000 2.889 597 T HA 0.268 4.617 4.350 -0.001 0.000 0.315 597 T C 0.410 175.174 174.700 0.108 0.000 1.291 597 T CA -0.632 61.387 62.100 -0.135 0.000 1.028 597 T CB 1.082 69.575 68.868 -0.626 0.000 1.235 597 T HN 0.532 nan 8.240 nan 0.000 0.491 598 L N 2.331 123.648 121.223 0.158 0.000 2.071 598 L HA 0.396 4.735 4.340 -0.001 0.000 0.201 598 L C 0.542 177.511 176.870 0.166 0.000 1.076 598 L CA 0.508 55.466 54.840 0.197 0.000 0.755 598 L CB 0.019 42.125 42.059 0.077 0.000 0.915 598 L HN 0.490 nan 8.230 nan 0.000 0.445 599 I N -0.576 120.007 120.570 0.022 0.000 2.355 599 I HA 0.248 4.417 4.170 -0.001 0.000 0.288 599 I C -0.979 175.243 176.117 0.175 0.000 0.999 599 I CA -0.339 60.900 61.300 -0.101 0.000 1.163 599 I CB 0.970 38.779 38.000 -0.319 0.000 1.316 599 I HN 0.177 nan 8.210 nan 0.000 0.454 600 W N 7.061 128.396 121.300 0.060 0.000 3.137 600 W HA 0.349 5.008 4.660 -0.001 0.000 0.324 600 W C 0.739 177.388 176.519 0.216 0.000 1.253 600 W CA -0.683 56.737 57.345 0.124 0.000 1.183 600 W CB 0.895 30.350 29.460 -0.009 0.000 1.424 600 W HN 0.592 nan 8.180 nan 0.000 0.566 601 H N 0.303 119.402 119.070 0.048 0.000 2.551 601 H HA 0.278 4.833 4.556 -0.002 0.000 0.266 601 H C -0.386 174.657 175.328 -0.475 0.000 0.964 601 H CA 0.393 56.358 56.048 -0.138 0.000 1.180 601 H CB 0.077 29.808 29.762 -0.052 0.000 1.408 601 H HN 0.121 nan 8.280 nan 0.000 0.563 602 N N 1.203 118.977 118.700 -1.542 0.000 2.432 602 N HA 0.100 4.839 4.740 -0.001 0.000 0.292 602 N C -0.141 174.809 175.510 -0.935 0.000 1.193 602 N CA -0.397 51.815 53.050 -1.397 0.000 0.878 602 N CB 1.404 38.638 38.487 -2.088 0.000 1.252 602 N HN 0.158 nan 8.380 nan 0.000 0.520 603 Q N -0.581 118.891 119.800 -0.546 0.000 2.451 603 Q HA -0.206 4.133 4.340 -0.001 0.000 0.305 603 Q C -1.019 174.914 176.000 -0.111 0.000 1.345 603 Q CA 0.567 56.247 55.803 -0.206 0.000 0.854 603 Q CB -1.213 27.530 28.738 0.008 0.000 1.162 603 Q HN 0.431 nan 8.270 nan 0.000 0.440 604 N N 1.674 120.236 118.700 -0.230 0.000 2.443 604 N HA 0.403 5.142 4.740 -0.001 0.000 0.295 604 N C -2.222 173.114 175.510 -0.290 0.000 1.076 604 N CA -1.454 51.404 53.050 -0.319 0.000 0.919 604 N CB 1.078 39.268 38.487 -0.495 0.000 1.176 604 N HN 0.052 nan 8.380 nan 0.000 0.487 605 P HA 0.043 nan 4.420 nan 0.000 0.272 605 P C 0.690 177.778 177.300 -0.354 0.000 1.223 605 P CA -0.132 62.810 63.100 -0.264 0.000 0.784 605 P CB 0.725 32.303 31.700 -0.204 0.000 0.923 606 S N 2.136 117.748 115.700 -0.145 0.000 2.383 606 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 606 S C 1.888 176.463 174.600 -0.042 0.000 1.030 606 S CA 0.823 58.968 58.200 -0.091 0.000 1.002 606 S CB -1.449 61.743 63.200 -0.014 0.000 0.829 606 S HN 0.738 nan 8.310 nan 0.000 0.467 607 W N 1.320 122.636 121.300 0.028 0.000 2.364 607 W HA -0.016 4.644 4.660 -0.001 0.000 0.281 607 W C 1.641 178.261 176.519 0.167 0.000 1.219 607 W CA 0.499 57.886 57.345 0.070 0.000 1.220 607 W CB -0.864 28.645 29.460 0.082 0.000 1.127 607 W HN 0.369 nan 8.180 nan 0.000 0.556 608 L N 2.769 123.659 121.223 -0.556 0.000 2.071 608 L HA -0.073 4.266 4.340 -0.001 0.000 0.201 608 L C 3.028 179.817 176.870 -0.135 0.000 1.076 608 L CA 3.359 57.898 54.840 -0.501 0.000 0.755 608 L CB -1.169 40.163 42.059 -1.211 0.000 0.915 608 L HN 0.048 nan 8.230 nan 0.000 0.445 609 T N -3.451 110.926 114.554 -0.295 0.000 2.929 609 T HA -0.138 4.211 4.350 -0.001 0.000 0.271 609 T C 1.348 175.994 174.700 -0.090 0.000 1.085 609 T CA 1.852 63.825 62.100 -0.212 0.000 1.125 609 T CB -0.798 67.921 68.868 -0.248 0.000 0.874 609 T HN 0.492 nan 8.240 nan 0.000 0.494 610 N N 0.752 119.423 118.700 -0.050 0.000 2.214 610 N HA 0.345 5.085 4.740 -0.001 0.000 0.214 610 N C 0.772 176.234 175.510 -0.080 0.000 1.132 610 N CA -0.401 52.618 53.050 -0.052 0.000 0.856 610 N CB 0.497 38.960 38.487 -0.040 0.000 1.020 610 N HN 0.514 nan 8.380 nan 0.000 0.509 611 G N 0.803 109.563 108.800 -0.067 0.000 2.580 611 G HA2 0.071 4.030 3.960 -0.001 0.000 0.278 611 G HA3 0.071 4.030 3.960 -0.001 0.000 0.278 611 G C -0.248 174.193 174.900 -0.766 0.000 1.212 611 G CA -0.579 44.244 45.100 -0.463 0.000 0.939 611 G HN 0.267 nan 8.290 nan 0.000 0.513 612 N N -0.260 117.856 118.700 -0.973 0.000 2.546 612 N HA 0.216 4.956 4.740 -0.001 0.000 0.238 612 N C -1.424 173.646 175.510 -0.733 0.000 0.984 612 N CA -0.603 52.071 53.050 -0.626 0.000 0.935 612 N CB 0.957 39.231 38.487 -0.356 0.000 1.122 612 N HN 0.523 nan 8.380 nan 0.000 0.510 613 W N 1.688 122.960 121.300 -0.047 0.000 2.736 613 W HA 0.441 5.100 4.660 -0.002 0.000 0.355 613 W C -0.024 176.474 176.519 -0.036 0.000 1.102 613 W CA -0.780 56.542 57.345 -0.039 0.000 1.164 613 W CB 1.248 30.663 29.460 -0.074 0.000 1.422 613 W HN 0.515 nan 8.180 nan 0.000 0.572 614 N N -0.994 117.862 118.700 0.259 0.000 2.697 614 N HA 0.412 5.151 4.740 -0.001 0.000 0.272 614 N C 0.558 176.147 175.510 0.133 0.000 1.381 614 N CA -1.084 52.050 53.050 0.140 0.000 0.797 614 N CB 1.170 39.712 38.487 0.092 0.000 1.523 614 N HN 0.431 nan 8.380 nan 0.000 0.518 615 R N -0.273 120.276 120.500 0.081 0.000 2.112 615 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 615 R C 0.280 176.613 176.300 0.054 0.000 1.137 615 R CA 2.281 58.414 56.100 0.056 0.000 0.944 615 R CB -0.556 29.767 30.300 0.037 0.000 0.857 615 R HN 0.669 nan 8.270 nan 0.000 0.435 616 D N -0.058 120.380 120.400 0.064 0.000 2.117 616 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 616 D C 2.022 178.386 176.300 0.106 0.000 0.987 616 D CA 1.914 55.955 54.000 0.067 0.000 0.829 616 D CB -0.198 40.642 40.800 0.066 0.000 0.961 616 D HN 0.431 nan 8.370 nan 0.000 0.460 617 S N 0.462 116.259 115.700 0.163 0.000 2.406 617 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 617 S C 2.006 176.730 174.600 0.206 0.000 1.020 617 S CA 0.247 58.595 58.200 0.246 0.000 0.965 617 S CB -0.331 63.092 63.200 0.372 0.000 0.798 617 S HN 0.092 nan 8.310 nan 0.000 0.488 618 L N 1.189 122.487 121.223 0.125 0.000 2.179 618 L HA 0.320 4.659 4.340 -0.001 0.000 0.208 618 L C 2.198 179.115 176.870 0.079 0.000 1.096 618 L CA 1.189 55.979 54.840 -0.084 0.000 0.779 618 L CB -0.630 41.334 42.059 -0.158 0.000 0.922 618 L HN 0.314 nan 8.230 nan 0.000 0.443 619 L N -0.944 120.342 121.223 0.106 0.000 2.083 619 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 619 L C 2.577 179.539 176.870 0.153 0.000 1.083 619 L CA 1.131 56.061 54.840 0.150 0.000 0.752 619 L CB -0.698 41.380 42.059 0.031 0.000 0.899 619 L HN 0.358 nan 8.230 nan 0.000 0.433 620 A N -0.590 122.292 122.820 0.103 0.000 1.898 620 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 620 A C 2.294 179.937 177.584 0.099 0.000 1.181 620 A CA 1.558 53.639 52.037 0.074 0.000 0.620 620 A CB -0.710 18.348 19.000 0.096 0.000 0.819 620 A HN 0.191 nan 8.150 nan 0.000 0.442 621 V N -0.046 119.945 119.914 0.128 0.000 2.343 621 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 621 V C 2.586 178.869 176.094 0.315 0.000 1.051 621 V CA 2.262 64.684 62.300 0.202 0.000 1.036 621 V CB -0.676 31.167 31.823 0.033 0.000 0.654 621 V HN 0.728 nan 8.190 nan 0.000 0.451 622 M N -0.128 119.660 119.600 0.313 0.000 2.080 622 M HA -0.253 4.226 4.480 -0.001 0.000 0.260 622 M C 2.347 178.761 176.300 0.190 0.000 1.068 622 M CA 2.203 57.677 55.300 0.291 0.000 1.109 622 M CB -0.294 32.468 32.600 0.271 0.000 1.342 622 M HN 0.230 nan 8.290 nan 0.000 0.405 623 K N -0.054 120.337 120.400 -0.015 0.000 2.057 623 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 623 K C 1.708 178.215 176.600 -0.155 0.000 1.049 623 K CA 1.963 57.999 56.287 -0.419 0.000 0.931 623 K CB -0.210 31.765 32.500 -0.876 0.000 0.714 623 K HN 0.377 nan 8.250 nan 0.000 0.440 624 N N 0.121 118.821 118.700 0.000 0.000 2.188 624 N HA -0.191 4.548 4.740 -0.001 0.000 0.184 624 N C 1.757 177.343 175.510 0.126 0.000 1.018 624 N CA 1.593 54.681 53.050 0.064 0.000 0.858 624 N CB -0.143 38.439 38.487 0.158 0.000 0.989 624 N HN 0.308 nan 8.380 nan 0.000 0.426 625 H N -0.080 119.082 119.070 0.154 0.000 2.299 625 H HA 0.097 4.652 4.556 -0.001 0.000 0.302 625 H C 1.985 177.325 175.328 0.020 0.000 1.078 625 H CA 2.042 58.181 56.048 0.152 0.000 1.323 625 H CB -0.262 29.537 29.762 0.061 0.000 1.381 625 H HN 0.210 nan 8.280 nan 0.000 0.498 626 I N -0.311 120.283 120.570 0.039 0.000 2.163 626 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 626 I C 2.196 178.202 176.117 -0.186 0.000 1.085 626 I CA 1.785 63.028 61.300 -0.095 0.000 1.347 626 I CB -0.423 37.570 38.000 -0.011 0.000 1.044 626 I HN 0.367 nan 8.210 nan 0.000 0.408 627 T N -0.172 114.294 114.554 -0.147 0.000 2.777 627 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 627 T C 1.901 176.485 174.700 -0.192 0.000 1.040 627 T CA 1.953 63.959 62.100 -0.156 0.000 1.141 627 T CB -0.364 68.423 68.868 -0.136 0.000 0.868 627 T HN 0.357 nan 8.240 nan 0.000 0.444 628 T N 1.877 116.274 114.554 -0.261 0.000 2.708 628 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 628 T C 2.199 176.738 174.700 -0.268 0.000 1.037 628 T CA 0.937 62.804 62.100 -0.388 0.000 1.146 628 T CB -0.496 67.841 68.868 -0.886 0.000 0.865 628 T HN 0.140 nan 8.240 nan 0.000 0.435 629 V N 1.452 121.228 119.914 -0.230 0.000 2.307 629 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 629 V C 2.498 178.626 176.094 0.057 0.000 1.045 629 V CA 1.612 63.931 62.300 0.032 0.000 1.024 629 V CB -0.565 31.225 31.823 -0.055 0.000 0.651 629 V HN 0.467 nan 8.190 nan 0.000 0.449 630 M N 0.559 120.056 119.600 -0.173 0.000 2.175 630 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 630 M C 2.357 178.638 176.300 -0.032 0.000 1.063 630 M CA 2.191 57.388 55.300 -0.172 0.000 1.119 630 M CB -0.770 31.575 32.600 -0.425 0.000 1.377 630 M HN 0.656 nan 8.290 nan 0.000 0.415 631 T N -3.106 111.394 114.554 -0.090 0.000 2.904 631 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 631 T C 1.568 176.184 174.700 -0.139 0.000 1.059 631 T CA 1.492 63.538 62.100 -0.090 0.000 1.137 631 T CB -0.616 68.191 68.868 -0.100 0.000 0.879 631 T HN 0.406 nan 8.240 nan 0.000 0.467 632 H N 0.591 119.456 119.070 -0.341 0.000 2.421 632 H HA 0.002 4.557 4.556 -0.001 0.000 0.298 632 H C 0.587 175.523 175.328 -0.654 0.000 1.087 632 H CA 1.325 56.981 56.048 -0.655 0.000 1.330 632 H CB -0.330 28.649 29.762 -1.304 0.000 1.388 632 H HN 0.547 nan 8.280 nan 0.000 0.526 633 Y N 0.250 120.490 120.300 -0.100 0.000 2.658 633 Y HA 0.219 4.768 4.550 -0.001 0.000 0.276 633 Y C 0.603 176.529 175.900 0.043 0.000 1.167 633 Y CA -0.510 57.580 58.100 -0.017 0.000 1.230 633 Y CB -0.036 38.549 38.460 0.208 0.000 1.144 633 Y HN -0.045 nan 8.280 nan 0.000 0.529 634 K N 0.732 121.171 120.400 0.064 0.000 2.491 634 K HA 0.147 4.466 4.320 -0.001 0.000 0.279 634 K C 1.284 177.925 176.600 0.068 0.000 1.026 634 K CA 1.268 57.598 56.287 0.071 0.000 1.070 634 K CB -0.098 32.401 32.500 -0.001 0.000 0.887 634 K HN 0.632 nan 8.250 nan 0.000 0.481 635 G N 3.725 112.587 108.800 0.103 0.000 2.189 635 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 635 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 635 G C 0.569 175.513 174.900 0.073 0.000 0.975 635 G CA 0.879 46.024 45.100 0.076 0.000 0.644 635 G HN 0.745 nan 8.290 nan 0.000 0.537 636 K N -0.821 119.642 120.400 0.104 0.000 2.367 636 K HA 0.437 4.756 4.320 -0.001 0.000 0.195 636 K C 0.714 177.345 176.600 0.052 0.000 1.060 636 K CA 0.140 56.476 56.287 0.081 0.000 1.022 636 K CB 0.924 33.488 32.500 0.107 0.000 0.894 636 K HN 0.413 nan 8.250 nan 0.000 0.540 637 I N 2.129 122.740 120.570 0.068 0.000 2.382 637 I HA 0.027 4.197 4.170 -0.001 0.000 0.286 637 I C 1.261 177.349 176.117 -0.048 0.000 1.002 637 I CA -0.510 60.731 61.300 -0.099 0.000 1.135 637 I CB 1.920 39.716 38.000 -0.341 0.000 1.288 637 I HN -0.147 nan 8.210 nan 0.000 0.448 638 V N 1.988 121.857 119.914 -0.075 0.000 2.548 638 V HA 0.104 4.223 4.120 -0.001 0.000 0.249 638 V C 0.622 176.737 176.094 0.034 0.000 1.055 638 V CA 1.078 63.377 62.300 -0.002 0.000 1.065 638 V CB -0.570 31.247 31.823 -0.010 0.000 0.681 638 V HN 0.716 nan 8.190 nan 0.000 0.462 639 E N -1.344 118.803 120.200 -0.088 0.000 2.256 639 E HA 0.462 4.811 4.350 -0.001 0.000 0.268 639 E C -1.981 174.525 176.600 -0.157 0.000 0.877 639 E CA -0.472 55.908 56.400 -0.034 0.000 0.757 639 E CB 1.940 31.450 29.700 -0.317 0.000 1.183 639 E HN 0.470 nan 8.360 nan 0.000 0.418 640 W N 1.817 123.184 121.300 0.112 0.000 2.600 640 W HA 0.263 4.922 4.660 -0.002 0.000 0.325 640 W C -0.588 176.005 176.519 0.123 0.000 1.034 640 W CA -0.512 56.880 57.345 0.079 0.000 1.226 640 W CB 1.515 31.023 29.460 0.079 0.000 1.379 640 W HN 0.326 nan 8.180 nan 0.000 0.466 641 D N 3.357 123.938 120.400 0.302 0.000 2.453 641 D HA 0.072 4.711 4.640 -0.001 0.000 0.223 641 D C 1.140 177.561 176.300 0.201 0.000 1.183 641 D CA 0.191 54.325 54.000 0.223 0.000 0.933 641 D CB 1.307 42.186 40.800 0.131 0.000 1.038 641 D HN 0.113 nan 8.370 nan 0.000 0.513 642 V N 1.325 121.319 119.914 0.134 0.000 2.358 642 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 642 V C 1.085 177.095 176.094 -0.141 0.000 1.047 642 V CA 1.493 63.711 62.300 -0.136 0.000 1.035 642 V CB -0.210 31.227 31.823 -0.644 0.000 0.658 642 V HN 0.572 nan 8.190 nan 0.000 0.452 643 A N -0.057 122.744 122.820 -0.031 0.000 2.401 643 A HA 0.760 5.079 4.320 -0.001 0.000 0.310 643 A C -0.838 176.720 177.584 -0.043 0.000 1.075 643 A CA -0.529 51.547 52.037 0.065 0.000 0.746 643 A CB 1.552 20.731 19.000 0.297 0.000 1.277 643 A HN 0.281 nan 8.150 nan 0.000 0.425 644 N N 0.502 119.187 118.700 -0.026 0.000 2.371 644 N HA 0.387 5.126 4.740 -0.001 0.000 0.291 644 N C -0.986 174.587 175.510 0.106 0.000 1.053 644 N CA -0.165 52.775 53.050 -0.183 0.000 0.870 644 N CB 1.063 39.258 38.487 -0.485 0.000 1.503 644 N HN 0.720 nan 8.380 nan 0.000 0.485 645 E N 1.510 121.739 120.200 0.048 0.000 2.228 645 E HA -0.266 4.084 4.350 -0.001 0.000 0.213 645 E C -0.017 176.843 176.600 0.433 0.000 1.282 645 E CA 0.283 56.866 56.400 0.306 0.000 0.707 645 E CB -2.000 28.072 29.700 0.620 0.000 1.150 645 E HN 0.541 nan 8.360 nan 0.000 0.362 646 C N -0.222 119.349 119.300 0.452 0.000 2.673 646 C HA 0.192 4.651 4.460 -0.001 0.000 0.264 646 C C 1.038 176.202 174.990 0.290 0.000 1.304 646 C CA -0.385 58.898 59.018 0.441 0.000 1.727 646 C CB -0.526 27.534 27.740 0.533 0.000 1.932 646 C HN 0.492 nan 8.230 nan 0.000 0.563 647 M N 1.781 121.537 119.600 0.260 0.000 2.233 647 M HA 0.335 4.814 4.480 -0.001 0.000 0.355 647 M C -0.322 176.015 176.300 0.061 0.000 1.191 647 M CA -0.346 55.031 55.300 0.128 0.000 1.101 647 M CB 0.127 32.792 32.600 0.108 0.000 1.592 647 M HN 0.137 nan 8.290 nan 0.000 0.461 648 D N 1.971 122.398 120.400 0.046 0.000 2.423 648 D HA -0.011 4.628 4.640 -0.001 0.000 0.238 648 D C 0.360 176.674 176.300 0.024 0.000 1.142 648 D CA 0.435 54.453 54.000 0.030 0.000 0.884 648 D CB 0.804 41.623 40.800 0.031 0.000 1.199 648 D HN 0.636 nan 8.370 nan 0.000 0.438 649 D N 0.767 121.190 120.400 0.040 0.000 2.263 649 D HA -0.146 4.493 4.640 -0.001 0.000 0.208 649 D C 1.815 178.145 176.300 0.051 0.000 0.971 649 D CA 0.947 54.979 54.000 0.053 0.000 0.867 649 D CB -0.065 40.808 40.800 0.121 0.000 0.929 649 D HN 0.450 nan 8.370 nan 0.000 0.492 650 S N -0.857 114.869 115.700 0.044 0.000 2.436 650 S HA 0.088 4.557 4.470 -0.001 0.000 0.228 650 S C 1.871 176.491 174.600 0.033 0.000 1.014 650 S CA 1.044 59.268 58.200 0.039 0.000 0.950 650 S CB 0.170 63.390 63.200 0.034 0.000 0.784 650 S HN 0.288 nan 8.310 nan 0.000 0.504 651 G N 1.661 110.479 108.800 0.029 0.000 2.157 651 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 651 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 651 G C 0.645 175.559 174.900 0.024 0.000 0.979 651 G CA 0.286 45.403 45.100 0.027 0.000 0.650 651 G HN 0.498 nan 8.290 nan 0.000 0.529 652 N N 0.961 119.676 118.700 0.025 0.000 2.457 652 N HA 0.342 5.081 4.740 -0.001 0.000 0.180 652 N C 1.281 176.804 175.510 0.021 0.000 1.050 652 N CA 1.675 54.738 53.050 0.022 0.000 0.906 652 N CB 0.395 38.896 38.487 0.022 0.000 0.968 652 N HN 1.421 nan 8.380 nan 0.000 0.445 653 G N -0.757 108.058 108.800 0.025 0.000 2.324 653 G HA2 0.193 4.152 3.960 -0.001 0.000 0.293 653 G HA3 0.193 4.152 3.960 -0.001 0.000 0.293 653 G C -1.470 173.457 174.900 0.045 0.000 1.297 653 G CA -0.949 44.169 45.100 0.029 0.000 0.853 653 G HN 0.015 nan 8.290 nan 0.000 0.535 654 L N 0.805 122.068 121.223 0.066 0.000 2.461 654 L HA 0.359 4.699 4.340 -0.001 0.000 0.272 654 L C 1.507 178.437 176.870 0.101 0.000 1.197 654 L CA -0.443 54.464 54.840 0.112 0.000 0.836 654 L CB 0.581 42.750 42.059 0.183 0.000 1.105 654 L HN 0.619 nan 8.230 nan 0.000 0.477 655 R N 1.876 122.436 120.500 0.100 0.000 2.543 655 R HA 0.123 4.462 4.340 -0.001 0.000 0.277 655 R C 0.088 176.409 176.300 0.034 0.000 1.074 655 R CA -0.358 55.761 56.100 0.031 0.000 1.076 655 R CB 0.906 31.181 30.300 -0.042 0.000 0.993 655 R HN 0.777 nan 8.270 nan 0.000 0.459 656 S N 2.294 117.991 115.700 -0.004 0.000 2.549 656 S HA 0.318 4.787 4.470 -0.001 0.000 0.279 656 S C -0.428 174.151 174.600 -0.036 0.000 1.321 656 S CA 0.009 58.202 58.200 -0.012 0.000 1.054 656 S CB 0.966 64.155 63.200 -0.019 0.000 0.899 656 S HN 0.739 nan 8.310 nan 0.000 0.497 657 S N 3.116 118.787 115.700 -0.049 0.000 2.636 657 S HA 0.380 4.849 4.470 -0.001 0.000 0.268 657 S C 0.545 175.031 174.600 -0.190 0.000 1.159 657 S CA -0.570 57.590 58.200 -0.068 0.000 0.815 657 S CB 0.376 63.615 63.200 0.065 0.000 1.130 657 S HN 0.839 nan 8.310 nan 0.000 0.471 658 I N 0.273 120.641 120.570 -0.337 0.000 2.208 658 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 658 I C 1.654 177.442 176.117 -0.548 0.000 1.097 658 I CA 1.684 62.690 61.300 -0.491 0.000 1.363 658 I CB -0.088 37.493 38.000 -0.698 0.000 1.051 658 I HN 0.818 nan 8.210 nan 0.000 0.413 659 W N 0.564 121.649 121.300 -0.358 0.000 2.379 659 W HA -0.186 4.473 4.660 -0.001 0.000 0.307 659 W C 2.715 178.799 176.519 -0.725 0.000 1.200 659 W CA 1.040 58.061 57.345 -0.539 0.000 1.297 659 W CB -0.687 28.367 29.460 -0.675 0.000 1.140 659 W HN 0.054 nan 8.180 nan 0.000 0.507 660 R N 1.209 121.369 120.500 -0.567 0.000 2.066 660 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 660 R C 1.682 177.920 176.300 -0.105 0.000 1.131 660 R CA 2.029 57.919 56.100 -0.351 0.000 0.955 660 R CB -0.991 29.261 30.300 -0.080 0.000 0.851 660 R HN 0.030 nan 8.270 nan 0.000 0.432 661 N N -0.407 118.227 118.700 -0.110 0.000 2.142 661 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 661 N C 1.642 177.126 175.510 -0.043 0.000 1.023 661 N CA 1.605 54.619 53.050 -0.059 0.000 0.852 661 N CB -0.254 38.191 38.487 -0.070 0.000 0.998 661 N HN 0.093 nan 8.380 nan 0.000 0.424 662 V N 1.026 120.897 119.914 -0.071 0.000 2.379 662 V HA -0.001 4.118 4.120 -0.001 0.000 0.243 662 V C 2.151 178.250 176.094 0.008 0.000 1.035 662 V CA 0.977 63.260 62.300 -0.027 0.000 1.035 662 V CB -0.240 31.559 31.823 -0.040 0.000 0.673 662 V HN 0.155 nan 8.190 nan 0.000 0.457 663 I N -0.566 120.009 120.570 0.009 0.000 2.277 663 I HA 0.308 4.477 4.170 -0.001 0.000 0.243 663 I C 1.254 177.428 176.117 0.095 0.000 1.094 663 I CA 1.259 62.596 61.300 0.062 0.000 1.393 663 I CB -0.254 37.818 38.000 0.120 0.000 1.078 663 I HN 0.513 nan 8.210 nan 0.000 0.417 664 G N 0.458 109.327 108.800 0.114 0.000 2.343 664 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.562 664 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.562 664 G C 0.201 175.242 174.900 0.235 0.000 1.269 664 G CA 0.035 45.219 45.100 0.141 0.000 1.011 664 G HN 0.317 nan 8.290 nan 0.000 0.498 665 Q N -0.794 119.118 119.800 0.186 0.000 2.364 665 Q HA -0.004 4.335 4.340 -0.001 0.000 0.207 665 Q C 1.258 177.370 176.000 0.185 0.000 0.970 665 Q CA 2.242 58.158 55.803 0.189 0.000 0.888 665 Q CB -0.109 28.695 28.738 0.110 0.000 0.951 665 Q HN 0.602 nan 8.270 nan 0.000 0.469 666 D N 0.013 120.538 120.400 0.207 0.000 2.342 666 D HA -0.098 4.542 4.640 -0.001 0.000 0.221 666 D C 1.276 177.742 176.300 0.276 0.000 1.101 666 D CA -0.371 53.734 54.000 0.175 0.000 0.837 666 D CB -0.570 40.340 40.800 0.183 0.000 0.938 666 D HN 0.581 nan 8.370 nan 0.000 0.508 667 Y N 0.289 120.713 120.300 0.208 0.000 2.256 667 Y HA -0.090 4.459 4.550 -0.001 0.000 0.288 667 Y C 1.702 177.723 175.900 0.201 0.000 1.155 667 Y CA 0.892 59.131 58.100 0.232 0.000 1.203 667 Y CB -0.622 37.959 38.460 0.201 0.000 0.980 667 Y HN -0.019 nan 8.280 nan 0.000 0.530 668 L N 0.335 121.272 121.223 -0.477 0.000 2.201 668 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 668 L C 1.835 178.716 176.870 0.018 0.000 1.105 668 L CA 1.215 55.889 54.840 -0.277 0.000 0.775 668 L CB -0.546 41.332 42.059 -0.302 0.000 0.913 668 L HN 0.219 nan 8.230 nan 0.000 0.440 669 D N -0.534 119.828 120.400 -0.062 0.000 2.144 669 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 669 D C 2.017 178.166 176.300 -0.252 0.000 0.984 669 D CA 1.456 55.366 54.000 -0.150 0.000 0.834 669 D CB -0.186 40.458 40.800 -0.261 0.000 0.955 669 D HN 0.287 nan 8.370 nan 0.000 0.465 670 Y N 1.208 121.399 120.300 -0.182 0.000 2.200 670 Y HA -0.064 4.485 4.550 -0.002 0.000 0.290 670 Y C 2.510 178.048 175.900 -0.604 0.000 1.137 670 Y CA 1.028 58.833 58.100 -0.491 0.000 1.163 670 Y CB -0.574 37.629 38.460 -0.429 0.000 0.988 670 Y HN -0.080 nan 8.280 nan 0.000 0.518 671 A N -0.098 122.650 122.820 -0.119 0.000 1.883 671 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 671 A C 1.995 179.450 177.584 -0.215 0.000 1.186 671 A CA 1.801 53.756 52.037 -0.137 0.000 0.624 671 A CB -1.302 17.594 19.000 -0.173 0.000 0.822 671 A HN 0.432 nan 8.150 nan 0.000 0.444 672 F N -0.341 119.547 119.950 -0.103 0.000 2.186 672 F HA -0.094 4.432 4.527 -0.002 0.000 0.299 672 F C 2.626 178.378 175.800 -0.081 0.000 1.090 672 F CA 1.615 59.571 58.000 -0.074 0.000 1.307 672 F CB -0.238 38.713 39.000 -0.082 0.000 1.019 672 F HN 0.097 nan 8.300 nan 0.000 0.489 673 R N -0.931 119.562 120.500 -0.012 0.000 2.073 673 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 673 R C 2.118 178.459 176.300 0.069 0.000 1.134 673 R CA 1.539 57.617 56.100 -0.037 0.000 0.952 673 R CB -0.702 29.500 30.300 -0.164 0.000 0.850 673 R HN 0.256 nan 8.270 nan 0.000 0.433 674 Y N 0.399 120.715 120.300 0.028 0.000 2.181 674 Y HA -0.127 4.422 4.550 -0.002 0.000 0.288 674 Y C 2.471 178.340 175.900 -0.052 0.000 1.146 674 Y CA 0.583 58.686 58.100 0.005 0.000 1.164 674 Y CB -0.980 37.490 38.460 0.017 0.000 0.982 674 Y HN 0.107 nan 8.280 nan 0.000 0.515 675 A N 0.078 122.936 122.820 0.063 0.000 1.898 675 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 675 A C 2.336 179.906 177.584 -0.022 0.000 1.181 675 A CA 1.845 53.843 52.037 -0.065 0.000 0.620 675 A CB -0.581 18.318 19.000 -0.167 0.000 0.819 675 A HN 0.310 nan 8.150 nan 0.000 0.442 676 R N 0.370 120.890 120.500 0.034 0.000 2.096 676 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 676 R C 1.812 178.134 176.300 0.037 0.000 1.127 676 R CA 2.082 58.211 56.100 0.047 0.000 0.968 676 R CB -0.534 29.802 30.300 0.061 0.000 0.861 676 R HN 0.677 nan 8.270 nan 0.000 0.440 677 E N -0.581 119.649 120.200 0.050 0.000 2.106 677 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 677 E C 1.896 178.504 176.600 0.013 0.000 0.984 677 E CA 1.158 57.584 56.400 0.043 0.000 0.806 677 E CB -0.148 29.596 29.700 0.074 0.000 0.750 677 E HN 0.481 nan 8.360 nan 0.000 0.458 678 A N 0.967 123.782 122.820 -0.008 0.000 1.902 678 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 678 A C 1.071 178.633 177.584 -0.037 0.000 1.181 678 A CA 1.375 53.384 52.037 -0.047 0.000 0.623 678 A CB 0.181 19.119 19.000 -0.103 0.000 0.818 678 A HN 0.162 nan 8.150 nan 0.000 0.443 679 D N -2.236 118.150 120.400 -0.023 0.000 2.328 679 D HA 0.238 4.878 4.640 -0.001 0.000 0.243 679 D C -2.307 174.019 176.300 0.042 0.000 1.324 679 D CA -1.603 52.407 54.000 0.017 0.000 0.966 679 D CB 1.255 42.082 40.800 0.044 0.000 1.324 679 D HN 0.020 nan 8.370 nan 0.000 0.549 680 P HA -0.036 nan 4.420 nan 0.000 0.228 680 P C 0.317 177.651 177.300 0.057 0.000 1.151 680 P CA 0.637 63.763 63.100 0.044 0.000 0.770 680 P CB 0.654 32.372 31.700 0.031 0.000 0.786 681 D N -0.429 120.012 120.400 0.069 0.000 2.367 681 D HA 0.129 4.768 4.640 -0.001 0.000 0.207 681 D C 1.001 177.370 176.300 0.115 0.000 1.034 681 D CA 0.142 54.188 54.000 0.078 0.000 0.861 681 D CB 0.100 40.940 40.800 0.065 0.000 0.943 681 D HN 0.117 nan 8.370 nan 0.000 0.515 682 A N 0.825 123.740 122.820 0.157 0.000 2.388 682 A HA 0.394 4.713 4.320 -0.001 0.000 0.257 682 A C 0.134 177.857 177.584 0.232 0.000 1.095 682 A CA -0.237 51.947 52.037 0.246 0.000 0.791 682 A CB 0.293 19.522 19.000 0.381 0.000 1.029 682 A HN 0.146 nan 8.150 nan 0.000 0.489 683 L N 2.620 124.007 121.223 0.273 0.000 2.290 683 L HA 0.310 4.649 4.340 -0.001 0.000 0.284 683 L C -0.485 176.632 176.870 0.412 0.000 1.078 683 L CA -0.122 54.885 54.840 0.277 0.000 0.815 683 L CB 0.757 43.025 42.059 0.349 0.000 1.162 683 L HN 0.558 nan 8.230 nan 0.000 0.435 684 L N 3.974 125.366 121.223 0.282 0.000 2.275 684 L HA 0.479 4.818 4.340 -0.001 0.000 0.288 684 L C -0.714 176.352 176.870 0.326 0.000 1.046 684 L CA -0.236 54.837 54.840 0.389 0.000 0.805 684 L CB 0.798 43.082 42.059 0.375 0.000 1.193 684 L HN 0.360 nan 8.230 nan 0.000 0.426 685 F N 1.821 121.976 119.950 0.341 0.000 2.522 685 F HA 0.393 4.919 4.527 -0.002 0.000 0.324 685 F C -0.273 175.778 175.800 0.418 0.000 1.077 685 F CA -0.754 57.423 58.000 0.295 0.000 0.944 685 F CB 1.657 40.743 39.000 0.142 0.000 1.175 685 F HN 0.236 nan 8.300 nan 0.000 0.468 686 Y N 2.706 123.254 120.300 0.414 0.000 2.331 686 Y HA 0.471 5.020 4.550 -0.002 0.000 0.338 686 Y C -0.891 175.170 175.900 0.267 0.000 0.976 686 Y CA -0.876 57.438 58.100 0.357 0.000 1.137 686 Y CB 0.873 39.453 38.460 0.200 0.000 1.172 686 Y HN 0.641 nan 8.280 nan 0.000 0.478 687 N N 4.413 122.806 118.700 -0.513 0.000 2.342 687 N HA 0.423 5.162 4.740 -0.001 0.000 0.293 687 N C -1.964 173.291 175.510 -0.426 0.000 1.026 687 N CA -0.287 52.594 53.050 -0.282 0.000 0.857 687 N CB 1.255 39.658 38.487 -0.140 0.000 1.256 687 N HN 0.774 nan 8.380 nan 0.000 0.484 688 D N 0.348 120.656 120.400 -0.153 0.000 2.692 688 D HA 0.244 4.883 4.640 -0.001 0.000 0.290 688 D C -1.473 174.844 176.300 0.029 0.000 1.281 688 D CA -0.314 53.640 54.000 -0.077 0.000 0.804 688 D CB 0.828 41.620 40.800 -0.015 0.000 1.331 688 D HN 0.414 nan 8.370 nan 0.000 0.432 689 Y N -0.356 119.981 120.300 0.062 0.000 2.528 689 Y HA 0.568 5.118 4.550 -0.001 0.000 0.335 689 Y C 0.591 176.530 175.900 0.065 0.000 1.093 689 Y CA -0.928 57.203 58.100 0.053 0.000 1.134 689 Y CB 0.658 39.211 38.460 0.155 0.000 1.253 689 Y HN 0.267 nan 8.280 nan 0.000 0.478 690 N N 0.760 119.571 118.700 0.186 0.000 2.725 690 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 690 N C -0.225 175.291 175.510 0.010 0.000 1.103 690 N CA 1.481 54.611 53.050 0.134 0.000 0.707 690 N CB -1.498 37.109 38.487 0.200 0.000 1.043 690 N HN 0.925 nan 8.380 nan 0.000 0.553 691 I N -4.109 116.410 120.570 -0.085 0.000 4.050 691 I HA 0.289 4.459 4.170 -0.001 0.000 0.327 691 I C 0.898 176.744 176.117 -0.451 0.000 1.473 691 I CA -0.393 60.826 61.300 -0.134 0.000 1.124 691 I CB 0.496 38.488 38.000 -0.013 0.000 1.129 691 I HN -0.232 nan 8.210 nan 0.000 0.428 692 E N 2.015 121.905 120.200 -0.517 0.000 2.230 692 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 692 E C 0.668 177.038 176.600 -0.383 0.000 0.987 692 E CA 0.924 56.842 56.400 -0.804 0.000 0.841 692 E CB 0.003 29.493 29.700 -0.351 0.000 0.783 692 E HN 0.775 nan 8.360 nan 0.000 0.481 693 D N -0.358 119.901 120.400 -0.235 0.000 2.446 693 D HA 0.056 4.695 4.640 -0.001 0.000 0.288 693 D C 0.467 176.709 176.300 -0.096 0.000 1.195 693 D CA -0.370 53.513 54.000 -0.197 0.000 1.095 693 D CB 0.137 40.857 40.800 -0.133 0.000 1.153 693 D HN 0.011 nan 8.370 nan 0.000 0.568 694 L N -0.465 120.721 121.223 -0.062 0.000 3.110 694 L HA 0.452 4.791 4.340 -0.001 0.000 0.266 694 L C 1.002 177.860 176.870 -0.020 0.000 1.257 694 L CA -0.591 54.218 54.840 -0.052 0.000 1.038 694 L CB 0.523 42.542 42.059 -0.066 0.000 1.395 694 L HN 0.385 nan 8.230 nan 0.000 0.566 695 G N 0.494 109.297 108.800 0.005 0.000 2.621 695 G HA2 0.235 4.194 3.960 -0.001 0.000 0.271 695 G HA3 0.235 4.194 3.960 -0.001 0.000 0.271 695 G C -1.522 173.392 174.900 0.023 0.000 1.236 695 G CA -0.716 44.399 45.100 0.025 0.000 0.958 695 G HN -0.041 nan 8.290 nan 0.000 0.512 696 P HA -0.147 nan 4.420 nan 0.000 0.215 696 P C 1.515 178.835 177.300 0.034 0.000 1.153 696 P CA 1.424 64.541 63.100 0.029 0.000 0.853 696 P CB 0.169 31.887 31.700 0.029 0.000 0.788 697 K N -0.215 120.207 120.400 0.036 0.000 2.097 697 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 697 K C 2.452 179.082 176.600 0.050 0.000 1.050 697 K CA 1.401 57.709 56.287 0.035 0.000 0.938 697 K CB -0.367 32.145 32.500 0.020 0.000 0.718 697 K HN -0.033 nan 8.250 nan 0.000 0.442 698 S N 0.937 116.664 115.700 0.045 0.000 2.368 698 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 698 S C 1.631 176.297 174.600 0.111 0.000 1.030 698 S CA 1.446 59.687 58.200 0.067 0.000 0.999 698 S CB -0.299 62.909 63.200 0.013 0.000 0.844 698 S HN 0.373 nan 8.310 nan 0.000 0.459 699 N N 1.827 120.568 118.700 0.068 0.000 2.188 699 N HA 0.042 4.781 4.740 -0.001 0.000 0.184 699 N C 1.895 177.473 175.510 0.114 0.000 1.018 699 N CA 1.310 54.411 53.050 0.085 0.000 0.858 699 N CB -0.915 37.595 38.487 0.038 0.000 0.989 699 N HN 0.537 nan 8.380 nan 0.000 0.426 700 A N 0.636 123.499 122.820 0.072 0.000 1.902 700 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 700 A C 2.488 180.091 177.584 0.032 0.000 1.181 700 A CA 1.253 53.316 52.037 0.042 0.000 0.623 700 A CB -0.721 18.295 19.000 0.027 0.000 0.818 700 A HN 0.103 nan 8.150 nan 0.000 0.443 701 V N -1.221 118.738 119.914 0.076 0.000 2.358 701 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 701 V C 2.264 178.432 176.094 0.123 0.000 1.047 701 V CA 1.981 64.324 62.300 0.072 0.000 1.035 701 V CB -0.929 31.008 31.823 0.190 0.000 0.658 701 V HN 0.644 nan 8.190 nan 0.000 0.452 702 F N 1.856 121.846 119.950 0.066 0.000 2.102 702 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 702 F C 2.338 178.083 175.800 -0.091 0.000 1.105 702 F CA 1.987 59.950 58.000 -0.061 0.000 1.239 702 F CB -0.395 38.447 39.000 -0.263 0.000 0.991 702 F HN 0.170 nan 8.300 nan 0.000 0.474 703 N N 0.440 119.071 118.700 -0.114 0.000 2.188 703 N HA -0.211 4.528 4.740 -0.001 0.000 0.184 703 N C 2.055 177.427 175.510 -0.231 0.000 1.018 703 N CA 1.553 54.485 53.050 -0.196 0.000 0.858 703 N CB -0.532 37.941 38.487 -0.024 0.000 0.989 703 N HN 0.460 nan 8.380 nan 0.000 0.426 704 M N 0.549 120.039 119.600 -0.184 0.000 2.086 704 M HA -0.095 4.385 4.480 -0.001 0.000 0.261 704 M C 1.815 177.953 176.300 -0.271 0.000 1.067 704 M CA 1.437 56.610 55.300 -0.212 0.000 1.116 704 M CB -0.025 32.436 32.600 -0.231 0.000 1.348 704 M HN -0.007 nan 8.290 nan 0.000 0.407 705 I N 0.066 120.467 120.570 -0.281 0.000 2.252 705 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 705 I C 2.516 178.444 176.117 -0.314 0.000 1.102 705 I CA 1.287 62.420 61.300 -0.279 0.000 1.385 705 I CB -0.562 37.363 38.000 -0.124 0.000 1.064 705 I HN 0.392 nan 8.210 nan 0.000 0.414 706 K N 0.651 120.783 120.400 -0.446 0.000 2.032 706 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 706 K C 2.360 178.796 176.600 -0.275 0.000 1.048 706 K CA 1.936 57.963 56.287 -0.433 0.000 0.927 706 K CB -0.124 31.984 32.500 -0.654 0.000 0.712 706 K HN 0.129 nan 8.250 nan 0.000 0.441 707 S N 0.290 115.841 115.700 -0.248 0.000 2.368 707 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 707 S C 1.999 176.493 174.600 -0.177 0.000 1.030 707 S CA 1.324 59.416 58.200 -0.180 0.000 0.999 707 S CB -0.156 62.951 63.200 -0.155 0.000 0.844 707 S HN 0.327 nan 8.310 nan 0.000 0.459 708 M N 0.811 120.283 119.600 -0.214 0.000 2.080 708 M HA -0.134 4.345 4.480 -0.001 0.000 0.260 708 M C 2.272 178.453 176.300 -0.198 0.000 1.068 708 M CA 1.715 56.882 55.300 -0.223 0.000 1.109 708 M CB -0.343 32.074 32.600 -0.305 0.000 1.342 708 M HN 0.244 nan 8.290 nan 0.000 0.405 709 K N -0.006 120.275 120.400 -0.200 0.000 2.097 709 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 709 K C 1.688 178.213 176.600 -0.126 0.000 1.049 709 K CA 1.263 57.454 56.287 -0.159 0.000 0.933 709 K CB -0.212 32.196 32.500 -0.153 0.000 0.717 709 K HN 0.458 nan 8.250 nan 0.000 0.442 710 E N 0.419 120.544 120.200 -0.126 0.000 2.338 710 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 710 E C 1.182 177.729 176.600 -0.088 0.000 1.007 710 E CA 0.616 56.957 56.400 -0.098 0.000 0.849 710 E CB 0.136 29.779 29.700 -0.095 0.000 0.774 710 E HN 0.223 nan 8.360 nan 0.000 0.506 711 R N -0.554 119.885 120.500 -0.102 0.000 2.427 711 R HA 0.149 4.488 4.340 -0.001 0.000 0.262 711 R C 0.838 177.081 176.300 -0.094 0.000 0.943 711 R CA 0.412 56.456 56.100 -0.093 0.000 1.081 711 R CB 0.865 31.104 30.300 -0.101 0.000 1.166 711 R HN 0.145 nan 8.270 nan 0.000 0.534 712 G N 1.079 109.824 108.800 -0.093 0.000 2.155 712 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 712 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 712 G C 0.220 175.063 174.900 -0.096 0.000 0.983 712 G CA 0.102 45.151 45.100 -0.084 0.000 0.676 712 G HN 0.163 nan 8.290 nan 0.000 0.528 713 V N 2.583 122.423 119.914 -0.125 0.000 2.555 713 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 713 V C -1.108 174.911 176.094 -0.124 0.000 1.044 713 V CA -1.010 61.210 62.300 -0.134 0.000 1.026 713 V CB 1.296 33.008 31.823 -0.184 0.000 0.981 713 V HN 0.268 nan 8.190 nan 0.000 0.480 714 P HA 0.330 nan 4.420 nan 0.000 0.273 714 P C -0.683 176.604 177.300 -0.023 0.000 1.319 714 P CA 0.235 63.321 63.100 -0.023 0.000 0.885 714 P CB 0.742 32.464 31.700 0.036 0.000 1.015 715 I N 2.729 123.210 120.570 -0.149 0.000 2.534 715 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 715 I C 0.069 176.078 176.117 -0.179 0.000 1.077 715 I CA -0.649 60.507 61.300 -0.240 0.000 1.051 715 I CB 2.400 40.016 38.000 -0.639 0.000 1.234 715 I HN 0.042 nan 8.210 nan 0.000 0.425 716 D N 5.085 125.381 120.400 -0.172 0.000 2.379 716 D HA 0.246 4.885 4.640 -0.001 0.000 0.218 716 D C 0.577 176.617 176.300 -0.434 0.000 1.006 716 D CA 0.428 54.288 54.000 -0.234 0.000 0.893 716 D CB 1.179 41.879 40.800 -0.167 0.000 1.019 716 D HN 0.619 nan 8.370 nan 0.000 0.503 717 G N 0.164 108.506 108.800 -0.764 0.000 2.695 717 G HA2 0.479 4.438 3.960 -0.001 0.000 0.290 717 G HA3 0.479 4.438 3.960 -0.001 0.000 0.290 717 G C -1.809 172.705 174.900 -0.643 0.000 1.410 717 G CA -0.435 44.038 45.100 -1.045 0.000 0.844 717 G HN -0.000 nan 8.290 nan 0.000 0.478 718 V N -0.114 119.601 119.914 -0.332 0.000 2.540 718 V HA 0.832 4.951 4.120 -0.001 0.000 0.302 718 V C 0.337 176.546 176.094 0.191 0.000 1.035 718 V CA -0.040 62.239 62.300 -0.036 0.000 0.873 718 V CB 1.583 33.212 31.823 -0.324 0.000 0.992 718 V HN 1.241 nan 8.190 nan 0.000 0.428 719 G N 5.916 114.916 108.800 0.333 0.000 2.347 719 G HA2 0.534 4.494 3.960 -0.001 0.000 0.314 719 G HA3 0.534 4.494 3.960 -0.001 0.000 0.314 719 G C -0.871 174.205 174.900 0.294 0.000 1.126 719 G CA -0.307 44.930 45.100 0.228 0.000 0.929 719 G HN 0.471 nan 8.290 nan 0.000 0.441 720 F N 1.655 121.641 119.950 0.060 0.000 2.390 720 F HA 0.263 4.790 4.527 -0.001 0.000 0.361 720 F C 1.669 177.372 175.800 -0.162 0.000 1.124 720 F CA -1.158 56.842 58.000 0.000 0.000 1.149 720 F CB 1.590 40.642 39.000 0.086 0.000 1.160 720 F HN 0.574 nan 8.300 nan 0.000 0.501 721 Q N 1.670 121.420 119.800 -0.084 0.000 2.170 721 Q HA -0.129 4.210 4.340 -0.001 0.000 0.203 721 Q C 0.849 176.443 176.000 -0.676 0.000 0.976 721 Q CA 1.238 56.810 55.803 -0.384 0.000 0.858 721 Q CB -0.081 28.468 28.738 -0.316 0.000 0.907 721 Q HN 0.808 nan 8.270 nan 0.000 0.433 722 C N 1.786 120.656 119.300 -0.717 0.000 4.424 722 C HA -0.117 4.342 4.460 -0.001 0.000 0.304 722 C C -0.403 173.812 174.990 -1.291 0.000 1.344 722 C CA -0.312 57.899 59.018 -1.344 0.000 2.033 722 C CB -2.691 24.478 27.740 -0.951 0.000 1.264 722 C HN 0.448 nan 8.230 nan 0.000 0.750 723 H N 0.209 118.863 119.070 -0.694 0.000 2.914 723 H HA 0.431 4.986 4.556 -0.001 0.000 0.264 723 H C 0.225 175.337 175.328 -0.360 0.000 1.433 723 H CA 0.391 56.231 56.048 -0.346 0.000 1.342 723 H CB 0.007 29.735 29.762 -0.056 0.000 1.582 723 H HN 0.399 nan 8.280 nan 0.000 0.525 724 F N 1.565 121.473 119.950 -0.069 0.000 2.450 724 F HA 0.399 4.925 4.527 -0.002 0.000 0.328 724 F C 0.912 176.588 175.800 -0.207 0.000 1.068 724 F CA -1.122 56.799 58.000 -0.132 0.000 1.007 724 F CB 0.992 39.927 39.000 -0.108 0.000 1.251 724 F HN 0.183 nan 8.300 nan 0.000 0.492 725 I N 1.349 121.920 120.570 0.002 0.000 2.437 725 I HA 0.204 4.373 4.170 -0.001 0.000 0.298 725 I C -0.002 176.095 176.117 -0.034 0.000 0.984 725 I CA -0.979 60.264 61.300 -0.096 0.000 1.214 725 I CB 1.229 39.134 38.000 -0.158 0.000 1.365 725 I HN 0.465 nan 8.210 nan 0.000 0.469 726 N N 3.491 122.204 118.700 0.022 0.000 2.356 726 N HA 0.154 4.893 4.740 -0.001 0.000 0.252 726 N C 0.607 176.121 175.510 0.007 0.000 1.241 726 N CA 1.655 54.727 53.050 0.037 0.000 0.861 726 N CB 0.533 39.079 38.487 0.098 0.000 1.075 726 N HN 0.868 nan 8.380 nan 0.000 0.461 727 G N 2.469 111.264 108.800 -0.008 0.000 2.167 727 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.194 727 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.194 727 G C 0.043 174.903 174.900 -0.067 0.000 1.027 727 G CA -0.154 44.933 45.100 -0.022 0.000 0.717 727 G HN 0.589 nan 8.290 nan 0.000 0.501 728 M N 1.899 121.441 119.600 -0.097 0.000 2.260 728 M HA 0.306 4.785 4.480 -0.001 0.000 0.348 728 M C 1.401 177.668 176.300 -0.055 0.000 1.342 728 M CA 0.771 55.991 55.300 -0.133 0.000 1.040 728 M CB 0.544 33.057 32.600 -0.144 0.000 1.810 728 M HN 0.637 nan 8.290 nan 0.000 0.453 729 S N 3.165 118.841 115.700 -0.039 0.000 2.617 729 S HA 0.345 4.814 4.470 -0.001 0.000 0.269 729 S C -2.120 172.502 174.600 0.037 0.000 1.292 729 S CA -1.299 56.903 58.200 0.003 0.000 1.010 729 S CB 0.858 64.058 63.200 0.001 0.000 0.944 729 S HN 0.443 nan 8.310 nan 0.000 0.536 730 P HA -0.002 nan 4.420 nan 0.000 0.218 730 P C 0.887 178.203 177.300 0.027 0.000 1.149 730 P CA 0.983 64.096 63.100 0.023 0.000 0.817 730 P CB 0.037 31.747 31.700 0.016 0.000 0.785 731 E N -1.872 118.351 120.200 0.038 0.000 2.106 731 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 731 E C 1.848 178.483 176.600 0.057 0.000 0.984 731 E CA 0.918 57.340 56.400 0.038 0.000 0.806 731 E CB -1.102 28.621 29.700 0.038 0.000 0.750 731 E HN 0.309 nan 8.360 nan 0.000 0.458 732 Y N 0.848 121.108 120.300 -0.067 0.000 2.163 732 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 732 Y C 1.776 177.611 175.900 -0.107 0.000 1.136 732 Y CA 1.420 59.462 58.100 -0.098 0.000 1.147 732 Y CB -0.281 38.092 38.460 -0.145 0.000 0.987 732 Y HN -0.028 nan 8.280 nan 0.000 0.509 733 L N -0.314 120.876 121.223 -0.054 0.000 2.079 733 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 733 L C 2.739 179.555 176.870 -0.091 0.000 1.081 733 L CA 1.284 56.052 54.840 -0.121 0.000 0.752 733 L CB -0.959 41.079 42.059 -0.035 0.000 0.896 733 L HN 0.322 nan 8.230 nan 0.000 0.433 734 A N -0.116 122.675 122.820 -0.048 0.000 1.933 734 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 734 A C 2.535 180.089 177.584 -0.050 0.000 1.175 734 A CA 1.910 53.930 52.037 -0.028 0.000 0.628 734 A CB -0.668 18.326 19.000 -0.010 0.000 0.814 734 A HN 0.527 nan 8.150 nan 0.000 0.444 735 S N -0.049 115.590 115.700 -0.101 0.000 2.402 735 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 735 S C 1.851 176.382 174.600 -0.115 0.000 1.021 735 S CA 1.229 59.361 58.200 -0.112 0.000 0.974 735 S CB -0.699 62.424 63.200 -0.129 0.000 0.800 735 S HN 0.489 nan 8.310 nan 0.000 0.484 736 I N 2.158 122.624 120.570 -0.172 0.000 2.252 736 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 736 I C 2.593 178.788 176.117 0.130 0.000 1.102 736 I CA 1.882 63.157 61.300 -0.042 0.000 1.385 736 I CB -0.590 37.353 38.000 -0.095 0.000 1.064 736 I HN 0.358 nan 8.210 nan 0.000 0.414 737 D N 0.559 121.010 120.400 0.085 0.000 2.123 737 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 737 D C 2.236 178.591 176.300 0.092 0.000 0.992 737 D CA 1.503 55.571 54.000 0.113 0.000 0.833 737 D CB 0.090 40.934 40.800 0.073 0.000 0.954 737 D HN 0.291 nan 8.370 nan 0.000 0.455 738 Q N -0.441 119.385 119.800 0.043 0.000 2.124 738 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 738 Q C 1.914 177.928 176.000 0.024 0.000 0.977 738 Q CA 1.170 56.982 55.803 0.015 0.000 0.850 738 Q CB -0.120 28.604 28.738 -0.023 0.000 0.901 738 Q HN 0.252 nan 8.270 nan 0.000 0.429 739 N N 0.775 119.516 118.700 0.068 0.000 2.120 739 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 739 N C 1.447 177.147 175.510 0.316 0.000 1.024 739 N CA 1.122 54.252 53.050 0.132 0.000 0.852 739 N CB -0.074 38.533 38.487 0.201 0.000 1.003 739 N HN 0.211 nan 8.380 nan 0.000 0.424 740 I N 0.325 121.102 120.570 0.344 0.000 2.286 740 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 740 I C 2.084 178.327 176.117 0.209 0.000 1.115 740 I CA 1.077 62.560 61.300 0.306 0.000 1.392 740 I CB -0.162 37.966 38.000 0.212 0.000 1.065 740 I HN 0.155 nan 8.210 nan 0.000 0.418 741 K N 0.838 121.314 120.400 0.126 0.000 2.097 741 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 741 K C 2.179 178.809 176.600 0.051 0.000 1.049 741 K CA 1.439 57.769 56.287 0.072 0.000 0.933 741 K CB -0.185 32.336 32.500 0.035 0.000 0.717 741 K HN 0.420 nan 8.250 nan 0.000 0.442 742 R N -0.406 120.084 120.500 -0.016 0.000 2.115 742 R HA -0.118 4.222 4.340 -0.001 0.000 0.230 742 R C 1.599 177.926 176.300 0.045 0.000 1.111 742 R CA 1.329 57.354 56.100 -0.125 0.000 0.976 742 R CB -0.643 29.367 30.300 -0.483 0.000 0.870 742 R HN 0.129 nan 8.270 nan 0.000 0.445 743 Y N 1.486 121.893 120.300 0.177 0.000 2.242 743 Y HA 0.003 4.552 4.550 -0.002 0.000 0.291 743 Y C 2.841 178.812 175.900 0.118 0.000 1.137 743 Y CA 1.305 59.545 58.100 0.235 0.000 1.181 743 Y CB -0.378 38.189 38.460 0.178 0.000 0.989 743 Y HN 0.245 nan 8.280 nan 0.000 0.527 744 A N 0.113 123.062 122.820 0.215 0.000 1.933 744 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 744 A C 2.009 179.647 177.584 0.091 0.000 1.175 744 A CA 1.829 53.936 52.037 0.116 0.000 0.628 744 A CB -0.586 18.459 19.000 0.077 0.000 0.814 744 A HN 0.531 nan 8.150 nan 0.000 0.444 745 E N -0.435 119.821 120.200 0.094 0.000 2.268 745 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 745 E C 1.451 178.094 176.600 0.073 0.000 0.995 745 E CA 1.218 57.660 56.400 0.070 0.000 0.836 745 E CB -0.268 29.466 29.700 0.057 0.000 0.763 745 E HN 0.946 nan 8.360 nan 0.000 0.491 746 I N -4.006 116.625 120.570 0.102 0.000 3.904 746 I HA 0.407 4.576 4.170 -0.001 0.000 0.333 746 I C 0.970 177.107 176.117 0.033 0.000 1.361 746 I CA 0.097 61.428 61.300 0.052 0.000 1.116 746 I CB 0.381 38.386 38.000 0.008 0.000 1.028 746 I HN -0.001 nan 8.210 nan 0.000 0.398 747 G N 1.646 110.475 108.800 0.048 0.000 2.176 747 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.252 747 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.252 747 G C -0.039 174.868 174.900 0.012 0.000 1.024 747 G CA 0.254 45.367 45.100 0.022 0.000 0.755 747 G HN 0.345 nan 8.290 nan 0.000 0.507 748 V N 1.608 121.556 119.914 0.057 0.000 2.483 748 V HA 0.673 4.792 4.120 -0.001 0.000 0.295 748 V C 0.983 177.060 176.094 -0.029 0.000 1.035 748 V CA -0.584 61.721 62.300 0.008 0.000 0.896 748 V CB 1.670 33.561 31.823 0.112 0.000 0.986 748 V HN 0.570 nan 8.190 nan 0.000 0.447 749 I N 2.813 123.307 120.570 -0.126 0.000 2.577 749 I HA 0.751 4.921 4.170 -0.001 0.000 0.300 749 I C -0.588 175.426 176.117 -0.171 0.000 0.990 749 I CA -0.468 60.767 61.300 -0.108 0.000 1.283 749 I CB 1.575 39.541 38.000 -0.056 0.000 1.411 749 I HN 0.252 nan 8.210 nan 0.000 0.515 750 V N 3.828 123.648 119.914 -0.157 0.000 2.495 750 V HA 0.464 4.583 4.120 -0.001 0.000 0.298 750 V C -0.052 175.945 176.094 -0.161 0.000 1.031 750 V CA -0.293 61.837 62.300 -0.282 0.000 0.871 750 V CB 1.656 33.167 31.823 -0.521 0.000 0.988 750 V HN 0.899 nan 8.190 nan 0.000 0.432 751 S N 4.000 119.672 115.700 -0.046 0.000 2.513 751 S HA 0.709 5.178 4.470 -0.001 0.000 0.299 751 S C -0.944 173.669 174.600 0.021 0.000 1.087 751 S CA -0.414 57.732 58.200 -0.090 0.000 1.012 751 S CB 1.155 64.244 63.200 -0.185 0.000 1.044 751 S HN 0.433 nan 8.310 nan 0.000 0.485 752 F N 2.828 122.711 119.950 -0.113 0.000 2.404 752 F HA 0.297 4.824 4.527 -0.001 0.000 0.358 752 F C 1.826 177.510 175.800 -0.192 0.000 1.120 752 F CA -1.233 56.688 58.000 -0.132 0.000 1.144 752 F CB 0.606 39.497 39.000 -0.181 0.000 1.133 752 F HN 0.712 nan 8.300 nan 0.000 0.495 753 T N -1.677 112.849 114.554 -0.046 0.000 2.990 753 T HA 0.189 4.538 4.350 -0.001 0.000 0.249 753 T C 0.466 175.037 174.700 -0.215 0.000 1.039 753 T CA 0.200 62.206 62.100 -0.157 0.000 1.036 753 T CB 0.081 68.816 68.868 -0.221 0.000 0.994 753 T HN 0.522 nan 8.240 nan 0.000 0.489 754 E N 1.085 121.074 120.200 -0.352 0.000 4.170 754 E HA 0.330 4.679 4.350 -0.001 0.000 0.199 754 E C -0.866 175.506 176.600 -0.380 0.000 1.080 754 E CA -0.319 55.832 56.400 -0.415 0.000 1.446 754 E CB 0.559 29.609 29.700 -1.084 0.000 1.170 754 E HN 0.496 nan 8.360 nan 0.000 0.429 755 I N 2.951 123.389 120.570 -0.221 0.000 2.741 755 I HA -0.054 4.115 4.170 -0.001 0.000 0.288 755 I C -0.044 176.119 176.117 0.077 0.000 1.192 755 I CA 0.722 61.904 61.300 -0.198 0.000 1.426 755 I CB -0.015 37.877 38.000 -0.181 0.000 1.367 755 I HN 0.187 nan 8.210 nan 0.000 0.563 756 D N 6.320 126.753 120.400 0.055 0.000 2.736 756 D HA 0.528 5.167 4.640 -0.001 0.000 0.223 756 D C -0.782 175.570 176.300 0.087 0.000 1.231 756 D CA -0.549 53.592 54.000 0.235 0.000 0.818 756 D CB 1.221 42.272 40.800 0.418 0.000 1.587 756 D HN 0.328 nan 8.370 nan 0.000 0.463 757 I N 1.163 121.787 120.570 0.090 0.000 2.495 757 I HA 0.280 4.449 4.170 -0.001 0.000 0.277 757 I C 0.059 176.225 176.117 0.082 0.000 1.045 757 I CA -0.914 60.395 61.300 0.016 0.000 1.135 757 I CB 0.954 38.855 38.000 -0.165 0.000 1.241 757 I HN 0.297 nan 8.210 nan 0.000 0.469 758 R N 6.386 126.901 120.500 0.025 0.000 2.438 758 R HA 0.654 4.993 4.340 -0.001 0.000 0.287 758 R C -1.056 175.364 176.300 0.201 0.000 1.077 758 R CA -0.294 55.847 56.100 0.069 0.000 1.034 758 R CB 1.213 31.444 30.300 -0.115 0.000 0.993 758 R HN 0.461 nan 8.270 nan 0.000 0.459 759 I N 3.600 124.330 120.570 0.266 0.000 2.378 759 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 759 I C -2.173 174.012 176.117 0.112 0.000 0.992 759 I CA -3.198 58.239 61.300 0.228 0.000 1.154 759 I CB 2.269 40.400 38.000 0.219 0.000 1.315 759 I HN 0.427 nan 8.210 nan 0.000 0.448 760 P HA 0.018 nan 4.420 nan 0.000 0.264 760 P C 0.113 177.271 177.300 -0.236 0.000 1.193 760 P CA -0.027 62.779 63.100 -0.490 0.000 0.763 760 P CB 0.649 32.150 31.700 -0.331 0.000 0.810 761 Q N 2.522 122.172 119.800 -0.250 0.000 2.297 761 Q HA -0.185 4.154 4.340 -0.001 0.000 0.208 761 Q C 1.636 177.579 176.000 -0.095 0.000 0.981 761 Q CA 2.203 57.934 55.803 -0.119 0.000 0.876 761 Q CB -0.417 28.260 28.738 -0.103 0.000 0.921 761 Q HN 0.542 nan 8.270 nan 0.000 0.446 762 S N -1.444 114.185 115.700 -0.118 0.000 2.478 762 S HA 0.055 4.524 4.470 -0.001 0.000 0.222 762 S C 0.543 175.100 174.600 -0.072 0.000 1.008 762 S CA -0.219 57.929 58.200 -0.086 0.000 0.928 762 S CB 0.026 63.175 63.200 -0.086 0.000 0.781 762 S HN 0.277 nan 8.310 nan 0.000 0.518 763 E N 2.250 122.406 120.200 -0.073 0.000 2.418 763 E HA 0.094 4.443 4.350 -0.001 0.000 0.261 763 E C -0.233 176.325 176.600 -0.070 0.000 1.070 763 E CA -0.264 56.104 56.400 -0.055 0.000 0.931 763 E CB 0.249 29.931 29.700 -0.030 0.000 0.954 763 E HN 0.392 nan 8.360 nan 0.000 0.439 764 N N 3.206 121.861 118.700 -0.074 0.000 2.452 764 N HA 0.030 4.769 4.740 -0.001 0.000 0.266 764 N C -2.126 173.279 175.510 -0.175 0.000 1.175 764 N CA -1.210 51.777 53.050 -0.105 0.000 0.945 764 N CB 1.054 39.490 38.487 -0.084 0.000 1.063 764 N HN 0.112 nan 8.380 nan 0.000 0.472 765 P HA -0.191 nan 4.420 nan 0.000 0.214 765 P C 0.795 177.612 177.300 -0.805 0.000 1.163 765 P CA 1.873 64.603 63.100 -0.616 0.000 0.889 765 P CB 0.012 31.367 31.700 -0.576 0.000 0.790 766 A N -0.540 122.005 122.820 -0.460 0.000 1.892 766 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 766 A C 2.282 179.785 177.584 -0.135 0.000 1.188 766 A CA 3.038 54.908 52.037 -0.279 0.000 0.631 766 A CB -2.000 16.915 19.000 -0.142 0.000 0.822 766 A HN 0.388 nan 8.150 nan 0.000 0.447 767 T N -2.832 111.662 114.554 -0.100 0.000 2.978 767 T HA 0.300 4.649 4.350 -0.001 0.000 0.262 767 T C 1.962 176.674 174.700 0.021 0.000 1.063 767 T CA 1.239 63.326 62.100 -0.021 0.000 1.140 767 T CB -0.443 68.414 68.868 -0.019 0.000 0.886 767 T HN 0.561 nan 8.240 nan 0.000 0.470 768 A N 1.351 124.165 122.820 -0.009 0.000 1.940 768 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 768 A C 1.980 179.730 177.584 0.276 0.000 1.176 768 A CA 1.137 53.229 52.037 0.091 0.000 0.631 768 A CB -1.072 17.966 19.000 0.063 0.000 0.814 768 A HN 0.455 nan 8.150 nan 0.000 0.446 769 F N 0.246 120.231 119.950 0.058 0.000 2.216 769 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 769 F C 2.585 178.433 175.800 0.080 0.000 1.085 769 F CA 1.040 59.085 58.000 0.076 0.000 1.326 769 F CB -1.067 37.970 39.000 0.062 0.000 1.027 769 F HN 0.393 nan 8.300 nan 0.000 0.497 770 Q N -0.439 119.507 119.800 0.243 0.000 2.083 770 Q HA -0.109 4.230 4.340 -0.001 0.000 0.198 770 Q C 2.418 178.501 176.000 0.138 0.000 0.969 770 Q CA 1.350 57.248 55.803 0.158 0.000 0.838 770 Q CB -0.287 28.512 28.738 0.103 0.000 0.900 770 Q HN 0.217 nan 8.270 nan 0.000 0.436 771 V N 1.131 121.124 119.914 0.131 0.000 2.295 771 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 771 V C 2.353 178.525 176.094 0.129 0.000 1.049 771 V CA 2.138 64.502 62.300 0.105 0.000 1.024 771 V CB -0.671 31.204 31.823 0.086 0.000 0.648 771 V HN 0.429 nan 8.190 nan 0.000 0.447 772 Q N 0.097 120.004 119.800 0.178 0.000 2.096 772 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 772 Q C 2.232 178.401 176.000 0.282 0.000 0.982 772 Q CA 2.206 58.136 55.803 0.212 0.000 0.850 772 Q CB -0.314 28.580 28.738 0.260 0.000 0.901 772 Q HN 0.625 nan 8.270 nan 0.000 0.422 773 A N 0.902 123.868 122.820 0.243 0.000 1.908 773 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 773 A C 1.691 179.393 177.584 0.197 0.000 1.181 773 A CA 1.836 54.006 52.037 0.222 0.000 0.627 773 A CB -0.851 18.235 19.000 0.143 0.000 0.818 773 A HN 0.645 nan 8.150 nan 0.000 0.445 774 N N -0.375 118.411 118.700 0.143 0.000 2.188 774 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 774 N C 1.634 177.211 175.510 0.112 0.000 1.018 774 N CA 1.185 54.300 53.050 0.108 0.000 0.858 774 N CB -0.254 38.278 38.487 0.076 0.000 0.989 774 N HN 0.638 nan 8.380 nan 0.000 0.426 775 N N -0.157 118.606 118.700 0.104 0.000 2.142 775 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 775 N C 1.190 176.756 175.510 0.093 0.000 1.023 775 N CA 0.819 53.897 53.050 0.046 0.000 0.852 775 N CB -0.079 38.392 38.487 -0.025 0.000 0.998 775 N HN 0.221 nan 8.380 nan 0.000 0.424 776 Y N 1.671 122.061 120.300 0.149 0.000 2.181 776 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 776 Y C 2.500 178.518 175.900 0.197 0.000 1.146 776 Y CA 1.318 59.549 58.100 0.219 0.000 1.164 776 Y CB -0.185 38.398 38.460 0.205 0.000 0.982 776 Y HN -0.021 nan 8.280 nan 0.000 0.515 777 K N 0.132 120.694 120.400 0.271 0.000 2.026 777 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 777 K C 1.911 178.594 176.600 0.139 0.000 1.048 777 K CA 1.729 58.106 56.287 0.151 0.000 0.929 777 K CB -0.005 32.551 32.500 0.093 0.000 0.713 777 K HN 0.124 nan 8.250 nan 0.000 0.439 778 E N 0.950 121.230 120.200 0.132 0.000 2.110 778 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 778 E C 2.098 178.800 176.600 0.171 0.000 0.988 778 E CA 0.830 57.298 56.400 0.113 0.000 0.804 778 E CB -0.191 29.553 29.700 0.072 0.000 0.745 778 E HN 0.391 nan 8.360 nan 0.000 0.458 779 L N 0.055 121.421 121.223 0.238 0.000 2.046 779 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 779 L C 2.522 179.733 176.870 0.567 0.000 1.077 779 L CA 1.151 56.223 54.840 0.386 0.000 0.747 779 L CB -0.305 41.999 42.059 0.408 0.000 0.896 779 L HN 0.209 nan 8.230 nan 0.000 0.432 780 M N 0.216 120.076 119.600 0.433 0.000 2.117 780 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 780 M C 2.041 178.404 176.300 0.105 0.000 1.065 780 M CA 1.847 57.226 55.300 0.131 0.000 1.114 780 M CB -0.324 32.174 32.600 -0.171 0.000 1.361 780 M HN -0.055 nan 8.290 nan 0.000 0.408 781 K N -0.378 120.089 120.400 0.111 0.000 2.147 781 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 781 K C 1.905 178.569 176.600 0.107 0.000 1.049 781 K CA 1.581 57.914 56.287 0.076 0.000 0.936 781 K CB -0.354 32.184 32.500 0.063 0.000 0.722 781 K HN 0.409 nan 8.250 nan 0.000 0.446 782 I N 0.441 121.120 120.570 0.182 0.000 2.252 782 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 782 I C 2.699 178.918 176.117 0.170 0.000 1.102 782 I CA 0.692 62.114 61.300 0.203 0.000 1.385 782 I CB -0.303 37.878 38.000 0.302 0.000 1.064 782 I HN 0.351 nan 8.210 nan 0.000 0.414 783 C N 1.420 120.835 119.300 0.193 0.000 2.432 783 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 783 C C 2.721 177.704 174.990 -0.012 0.000 1.249 783 C CA 0.822 59.844 59.018 0.007 0.000 1.725 783 C CB -1.017 26.764 27.740 0.067 0.000 2.028 783 C HN 0.420 nan 8.230 nan 0.000 0.477 784 L N 1.159 122.387 121.223 0.009 0.000 2.191 784 L HA -0.051 4.288 4.340 -0.001 0.000 0.212 784 L C 2.827 179.698 176.870 0.001 0.000 1.103 784 L CA 1.475 56.310 54.840 -0.009 0.000 0.769 784 L CB -0.580 41.470 42.059 -0.015 0.000 0.908 784 L HN 0.477 nan 8.230 nan 0.000 0.438 785 A N -1.269 121.563 122.820 0.019 0.000 2.178 785 A HA 0.042 4.361 4.320 -0.001 0.000 0.211 785 A C 0.711 178.306 177.584 0.017 0.000 1.157 785 A CA 0.264 52.313 52.037 0.021 0.000 0.780 785 A CB -0.141 18.880 19.000 0.035 0.000 0.828 785 A HN 0.315 nan 8.150 nan 0.000 0.476 786 N N 0.162 118.868 118.700 0.009 0.000 2.446 786 N HA 0.277 5.016 4.740 -0.001 0.000 0.265 786 N C -2.443 173.058 175.510 -0.016 0.000 0.975 786 N CA -1.264 51.788 53.050 0.004 0.000 0.928 786 N CB 1.757 40.250 38.487 0.011 0.000 1.160 786 N HN -0.070 nan 8.380 nan 0.000 0.495 787 P HA -0.098 nan 4.420 nan 0.000 0.222 787 P C 0.759 178.048 177.300 -0.019 0.000 1.147 787 P CA 1.106 64.199 63.100 -0.012 0.000 0.790 787 P CB 0.231 31.929 31.700 -0.003 0.000 0.780 788 N N -1.261 117.428 118.700 -0.019 0.000 2.314 788 N HA -0.013 4.727 4.740 -0.001 0.000 0.200 788 N C -0.637 174.834 175.510 -0.066 0.000 1.135 788 N CA -0.095 52.939 53.050 -0.027 0.000 0.835 788 N CB -0.783 37.700 38.487 -0.006 0.000 0.989 788 N HN 0.047 nan 8.380 nan 0.000 0.478 789 C N 1.402 120.643 119.300 -0.098 0.000 2.455 789 C HA 0.491 4.950 4.460 -0.001 0.000 0.321 789 C C -0.396 174.493 174.990 -0.168 0.000 1.102 789 C CA -0.701 58.200 59.018 -0.195 0.000 1.413 789 C CB -0.705 26.854 27.740 -0.303 0.000 1.952 789 C HN 0.340 nan 8.230 nan 0.000 0.428 790 N N 2.972 121.601 118.700 -0.119 0.000 2.240 790 N HA 0.129 4.868 4.740 -0.001 0.000 0.240 790 N C -0.644 174.842 175.510 -0.039 0.000 1.277 790 N CA -0.034 52.974 53.050 -0.069 0.000 0.873 790 N CB 1.385 39.851 38.487 -0.035 0.000 1.222 790 N HN 0.612 nan 8.380 nan 0.000 0.507 791 T N 0.836 115.351 114.554 -0.065 0.000 2.840 791 T HA 0.383 4.733 4.350 -0.001 0.000 0.287 791 T C -1.287 173.446 174.700 0.056 0.000 0.991 791 T CA -0.338 61.755 62.100 -0.011 0.000 0.964 791 T CB 1.268 70.092 68.868 -0.073 0.000 0.954 791 T HN 0.037 nan 8.240 nan 0.000 0.438 792 F N 4.543 124.491 119.950 -0.004 0.000 2.552 792 F HA 0.596 5.122 4.527 -0.001 0.000 0.369 792 F C -1.026 174.858 175.800 0.140 0.000 1.112 792 F CA -0.654 57.415 58.000 0.115 0.000 1.129 792 F CB 0.676 39.754 39.000 0.130 0.000 1.360 792 F HN 0.267 nan 8.300 nan 0.000 0.473 793 V N 6.717 126.661 119.914 0.050 0.000 2.459 793 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 793 V C 0.084 176.188 176.094 0.017 0.000 1.029 793 V CA -0.604 61.729 62.300 0.055 0.000 0.874 793 V CB 1.778 33.611 31.823 0.017 0.000 0.985 793 V HN 0.674 nan 8.190 nan 0.000 0.438 794 M N 3.662 123.324 119.600 0.102 0.000 2.423 794 M HA 0.363 4.842 4.480 -0.001 0.000 0.335 794 M C -0.124 176.332 176.300 0.259 0.000 1.177 794 M CA -0.203 55.205 55.300 0.180 0.000 1.038 794 M CB 1.877 34.643 32.600 0.275 0.000 1.641 794 M HN 0.707 nan 8.290 nan 0.000 0.455 795 W N 3.614 124.937 121.300 0.038 0.000 1.496 795 W HA 0.390 5.049 4.660 -0.002 0.000 0.422 795 W C 0.042 176.630 176.519 0.114 0.000 0.638 795 W CA 0.247 57.615 57.345 0.039 0.000 2.105 795 W CB -0.017 29.496 29.460 0.089 0.000 1.639 795 W HN 0.917 nan 8.180 nan 0.000 0.304 796 G N 1.586 110.399 108.800 0.022 0.000 2.479 796 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 796 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 796 G C -0.822 174.188 174.900 0.182 0.000 1.295 796 G CA -0.302 44.808 45.100 0.016 0.000 0.922 796 G HN 0.522 nan 8.290 nan 0.000 0.582 797 F N -2.192 117.839 119.950 0.135 0.000 2.880 797 F HA 0.598 5.125 4.527 -0.001 0.000 0.346 797 F C 0.582 176.570 175.800 0.313 0.000 1.054 797 F CA 0.515 58.670 58.000 0.259 0.000 1.151 797 F CB 0.759 39.974 39.000 0.357 0.000 1.066 797 F HN 0.830 nan 8.300 nan 0.000 0.566 798 T N 0.464 114.939 114.554 -0.131 0.000 2.841 798 T HA 0.261 4.610 4.350 -0.001 0.000 0.283 798 T C 0.308 174.949 174.700 -0.099 0.000 1.000 798 T CA -0.408 61.637 62.100 -0.091 0.000 0.977 798 T CB 1.175 69.822 68.868 -0.367 0.000 0.979 798 T HN 0.073 nan 8.240 nan 0.000 0.446 799 D N 2.687 123.045 120.400 -0.071 0.000 2.311 799 D HA -0.079 4.560 4.640 -0.001 0.000 0.212 799 D C 1.716 177.940 176.300 -0.128 0.000 0.972 799 D CA 0.873 54.844 54.000 -0.049 0.000 0.887 799 D CB 0.212 40.992 40.800 -0.034 0.000 0.915 799 D HN 0.649 nan 8.370 nan 0.000 0.497 800 K N -0.437 119.774 120.400 -0.315 0.000 2.097 800 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 800 K C -0.244 176.049 176.600 -0.512 0.000 1.049 800 K CA 0.886 56.860 56.287 -0.521 0.000 0.933 800 K CB 0.147 32.108 32.500 -0.899 0.000 0.717 800 K HN 0.080 nan 8.250 nan 0.000 0.442 801 Y N -0.213 120.067 120.300 -0.034 0.000 2.363 801 Y HA 0.339 4.888 4.550 -0.002 0.000 0.325 801 Y C -0.469 175.462 175.900 0.052 0.000 0.984 801 Y CA -0.874 57.224 58.100 -0.004 0.000 1.248 801 Y CB 1.876 40.302 38.460 -0.057 0.000 1.116 801 Y HN -0.205 nan 8.280 nan 0.000 0.470 802 T N 2.794 117.498 114.554 0.250 0.000 3.012 802 T HA 0.189 4.538 4.350 -0.001 0.000 0.330 802 T C -0.207 174.713 174.700 0.366 0.000 1.321 802 T CA -0.679 61.613 62.100 0.320 0.000 1.067 802 T CB 0.653 69.685 68.868 0.272 0.000 1.235 802 T HN 0.669 nan 8.240 nan 0.000 0.479 803 W N 5.767 127.186 121.300 0.200 0.000 2.800 803 W HA 0.123 4.783 4.660 -0.000 0.000 0.249 803 W C 1.022 177.642 176.519 0.169 0.000 1.294 803 W CA -0.089 57.363 57.345 0.178 0.000 1.402 803 W CB -1.080 28.512 29.460 0.222 0.000 1.126 803 W HN 0.531 nan 8.180 nan 0.000 0.652 804 I N 2.559 122.980 120.570 -0.248 0.000 2.118 804 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 804 I C -0.327 175.737 176.117 -0.088 0.000 1.070 804 I CA 1.544 62.647 61.300 -0.330 0.000 1.327 804 I CB -2.504 35.437 38.000 -0.099 0.000 1.034 804 I HN -0.089 nan 8.210 nan 0.000 0.405 805 P HA -0.102 nan 4.420 nan 0.000 0.218 805 P C 1.616 178.912 177.300 -0.007 0.000 1.148 805 P CA 1.597 64.722 63.100 0.040 0.000 0.822 805 P CB -0.199 31.533 31.700 0.053 0.000 0.784 806 G N -1.832 106.947 108.800 -0.035 0.000 2.464 806 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 806 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 806 G C 1.273 176.076 174.900 -0.162 0.000 1.138 806 G CA 0.959 46.029 45.100 -0.050 0.000 0.793 806 G HN 0.204 nan 8.290 nan 0.000 0.539 807 T N -0.022 114.321 114.554 -0.351 0.000 3.034 807 T HA 0.243 4.593 4.350 -0.001 0.000 0.248 807 T C -0.017 174.140 174.700 -0.905 0.000 1.040 807 T CA 0.104 61.786 62.100 -0.695 0.000 1.107 807 T CB 0.122 68.332 68.868 -1.098 0.000 0.932 807 T HN 0.128 nan 8.240 nan 0.000 0.474 808 F N 3.146 122.950 119.950 -0.243 0.000 2.449 808 F HA 0.361 4.887 4.527 -0.001 0.000 0.344 808 F C -2.545 173.277 175.800 0.036 0.000 1.180 808 F CA -3.034 54.888 58.000 -0.129 0.000 1.209 808 F CB 0.773 39.613 39.000 -0.266 0.000 1.440 808 F HN -0.148 nan 8.300 nan 0.000 0.526 809 P HA 0.167 nan 4.420 nan 0.000 0.265 809 P C 0.896 178.286 177.300 0.150 0.000 1.193 809 P CA 0.934 64.094 63.100 0.099 0.000 0.765 809 P CB 1.360 33.081 31.700 0.036 0.000 0.823 810 G N 1.267 110.111 108.800 0.073 0.000 2.195 810 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.224 810 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.224 810 G C -0.460 174.305 174.900 -0.224 0.000 0.990 810 G CA -0.321 44.743 45.100 -0.059 0.000 0.639 810 G HN 0.490 nan 8.290 nan 0.000 0.514 811 Y N 0.131 120.451 120.300 0.034 0.000 2.549 811 Y HA 0.698 5.247 4.550 -0.002 0.000 0.339 811 Y C 0.889 176.806 175.900 0.028 0.000 1.053 811 Y CA 0.271 58.383 58.100 0.021 0.000 1.105 811 Y CB 2.228 40.682 38.460 -0.009 0.000 1.258 811 Y HN 0.595 nan 8.280 nan 0.000 0.478 812 G N -0.345 108.572 108.800 0.194 0.000 2.428 812 G HA2 0.200 4.159 3.960 -0.001 0.000 0.305 812 G HA3 0.200 4.159 3.960 -0.001 0.000 0.305 812 G C -1.351 173.643 174.900 0.157 0.000 1.260 812 G CA -1.028 44.158 45.100 0.143 0.000 0.853 812 G HN 0.681 nan 8.290 nan 0.000 0.480 813 N N 0.249 119.033 118.700 0.140 0.000 2.689 813 N HA -0.156 4.584 4.740 -0.001 0.000 0.263 813 N C -2.150 173.433 175.510 0.123 0.000 0.987 813 N CA 0.675 53.804 53.050 0.132 0.000 0.782 813 N CB 0.021 38.657 38.487 0.250 0.000 0.903 813 N HN 0.303 nan 8.380 nan 0.000 0.547 814 P HA 0.091 nan 4.420 nan 0.000 0.261 814 P C 0.011 177.478 177.300 0.277 0.000 1.268 814 P CA 0.556 63.776 63.100 0.200 0.000 0.833 814 P CB 0.611 32.437 31.700 0.211 0.000 1.231 815 L N -0.762 120.577 121.223 0.192 0.000 2.341 815 L HA 0.475 4.814 4.340 -0.001 0.000 0.267 815 L C 1.915 178.822 176.870 0.062 0.000 1.022 815 L CA -1.068 53.894 54.840 0.203 0.000 0.844 815 L CB 0.704 42.891 42.059 0.214 0.000 1.436 815 L HN -0.292 nan 8.230 nan 0.000 0.483 816 I N -3.017 117.600 120.570 0.077 0.000 3.603 816 I HA 0.132 4.301 4.170 -0.001 0.000 0.297 816 I C -0.393 175.663 176.117 -0.101 0.000 1.269 816 I CA 0.469 61.738 61.300 -0.052 0.000 1.361 816 I CB 0.147 38.105 38.000 -0.069 0.000 1.063 816 I HN 0.248 nan 8.210 nan 0.000 0.448 817 Y N 2.422 122.766 120.300 0.072 0.000 2.446 817 Y HA 0.383 4.932 4.550 -0.002 0.000 0.345 817 Y C 0.010 175.867 175.900 -0.073 0.000 0.984 817 Y CA -1.389 56.731 58.100 0.034 0.000 1.058 817 Y CB 1.102 39.662 38.460 0.167 0.000 1.220 817 Y HN 0.146 nan 8.280 nan 0.000 0.455 818 D N -0.822 119.613 120.400 0.058 0.000 2.447 818 D HA 0.084 4.723 4.640 -0.001 0.000 0.265 818 D C 0.713 176.933 176.300 -0.134 0.000 1.250 818 D CA -0.366 53.616 54.000 -0.029 0.000 1.046 818 D CB 0.484 41.298 40.800 0.023 0.000 1.095 818 D HN 0.366 nan 8.370 nan 0.000 0.555 819 S N -1.170 114.440 115.700 -0.150 0.000 2.469 819 S HA -0.108 4.361 4.470 -0.001 0.000 0.238 819 S C 0.821 175.232 174.600 -0.316 0.000 0.998 819 S CA 0.775 58.811 58.200 -0.274 0.000 0.957 819 S CB -0.700 62.401 63.200 -0.165 0.000 0.764 819 S HN 0.518 nan 8.310 nan 0.000 0.514 820 N N -0.129 118.478 118.700 -0.155 0.000 2.235 820 N HA 0.236 4.975 4.740 -0.001 0.000 0.209 820 N C -0.810 174.771 175.510 0.118 0.000 1.122 820 N CA -0.190 52.849 53.050 -0.017 0.000 0.845 820 N CB 0.146 38.661 38.487 0.047 0.000 1.004 820 N HN 0.203 nan 8.380 nan 0.000 0.499 821 Y N -1.192 119.164 120.300 0.093 0.000 4.490 821 Y HA -0.278 4.272 4.550 -0.001 0.000 0.233 821 Y C -0.445 175.597 175.900 0.237 0.000 1.101 821 Y CA -0.034 58.151 58.100 0.140 0.000 2.010 821 Y CB -2.513 35.972 38.460 0.042 0.000 1.622 821 Y HN 0.268 nan 8.280 nan 0.000 0.675 822 N N 1.898 120.749 118.700 0.251 0.000 2.455 822 N HA 0.291 5.030 4.740 -0.001 0.000 0.280 822 N C -2.626 172.946 175.510 0.104 0.000 1.055 822 N CA -1.563 51.586 53.050 0.164 0.000 0.961 822 N CB 1.129 39.672 38.487 0.093 0.000 1.121 822 N HN -0.050 nan 8.380 nan 0.000 0.476 823 P HA 0.117 nan 4.420 nan 0.000 0.271 823 P C -0.075 177.100 177.300 -0.208 0.000 1.216 823 P CA 0.129 62.947 63.100 -0.470 0.000 0.771 823 P CB 0.904 32.188 31.700 -0.693 0.000 0.864 824 K N 4.477 124.752 120.400 -0.209 0.000 2.127 824 K HA 0.245 4.564 4.320 -0.001 0.000 0.240 824 K C -1.533 175.041 176.600 -0.043 0.000 1.024 824 K CA -1.611 54.605 56.287 -0.119 0.000 0.918 824 K CB -0.372 31.964 32.500 -0.272 0.000 1.108 824 K HN 0.192 nan 8.250 nan 0.000 0.485 825 P HA -0.206 nan 4.420 nan 0.000 0.218 825 P C 0.686 178.010 177.300 0.040 0.000 1.148 825 P CA 1.294 64.430 63.100 0.060 0.000 0.822 825 P CB 0.101 31.870 31.700 0.115 0.000 0.784 826 A N -1.317 121.507 122.820 0.008 0.000 1.940 826 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 826 A C 2.237 179.772 177.584 -0.083 0.000 1.176 826 A CA 1.571 53.592 52.037 -0.027 0.000 0.631 826 A CB -1.872 17.052 19.000 -0.127 0.000 0.814 826 A HN 0.204 nan 8.150 nan 0.000 0.446 827 Y N 1.373 121.541 120.300 -0.219 0.000 2.145 827 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 827 Y C 2.213 178.021 175.900 -0.153 0.000 1.145 827 Y CA 2.231 60.192 58.100 -0.232 0.000 1.148 827 Y CB -0.207 38.033 38.460 -0.368 0.000 0.981 827 Y HN 0.336 nan 8.280 nan 0.000 0.507 828 N N 0.423 119.150 118.700 0.045 0.000 2.244 828 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 828 N C 1.952 177.399 175.510 -0.106 0.000 1.016 828 N CA 1.225 54.252 53.050 -0.038 0.000 0.866 828 N CB -0.630 37.880 38.487 0.038 0.000 0.980 828 N HN 0.525 nan 8.380 nan 0.000 0.430 829 A N 1.402 124.187 122.820 -0.059 0.000 1.902 829 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 829 A C 2.312 179.848 177.584 -0.081 0.000 1.181 829 A CA 0.855 52.870 52.037 -0.037 0.000 0.623 829 A CB -0.592 18.430 19.000 0.036 0.000 0.818 829 A HN 0.184 nan 8.150 nan 0.000 0.443 830 I N -0.808 119.685 120.570 -0.129 0.000 2.252 830 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 830 I C 2.548 178.510 176.117 -0.257 0.000 1.102 830 I CA 1.757 62.951 61.300 -0.177 0.000 1.385 830 I CB -0.271 37.606 38.000 -0.205 0.000 1.064 830 I HN 0.342 nan 8.210 nan 0.000 0.414 831 K N 1.086 121.279 120.400 -0.344 0.000 2.063 831 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 831 K C 1.972 178.355 176.600 -0.360 0.000 1.048 831 K CA 1.663 57.710 56.287 -0.401 0.000 0.928 831 K CB 0.016 32.245 32.500 -0.451 0.000 0.713 831 K HN 0.312 nan 8.250 nan 0.000 0.442 832 E N -0.276 119.776 120.200 -0.247 0.000 2.077 832 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 832 E C 1.933 178.440 176.600 -0.156 0.000 0.989 832 E CA 1.048 57.335 56.400 -0.188 0.000 0.800 832 E CB -0.105 29.526 29.700 -0.115 0.000 0.746 832 E HN 0.409 nan 8.360 nan 0.000 0.452 833 A N 1.031 123.772 122.820 -0.131 0.000 1.933 833 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 833 A C 2.151 179.664 177.584 -0.118 0.000 1.175 833 A CA 1.091 53.069 52.037 -0.098 0.000 0.628 833 A CB -0.600 18.354 19.000 -0.077 0.000 0.814 833 A HN 0.153 nan 8.150 nan 0.000 0.444 834 L N -1.162 119.962 121.223 -0.164 0.000 2.201 834 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 834 L C 1.527 178.323 176.870 -0.124 0.000 1.105 834 L CA 0.309 55.067 54.840 -0.137 0.000 0.775 834 L CB -0.399 41.581 42.059 -0.131 0.000 0.913 834 L HN 0.437 nan 8.230 nan 0.000 0.440 835 M N 0.000 119.479 119.600 -0.201 0.000 2.572 835 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 835 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 835 M CB 0.000 32.439 32.600 -0.269 0.000 1.302 835 M HN 0.000 nan 8.290 nan 0.000 0.411