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 3bqd_1_A DATA FIRST_RESID 525 DATA SEQUENCE LPQLTPTLVS LLEVIEPEVL YAGYDSSVPD STWRIMTTLN MLGGRQVIAA DATA SEQUENCE VKWAKAIPGF RNLHLDDQMT LLQYSWMSLM AFALGWRSYR QSSANLLCFA DATA SEQUENCE PDLIINEQRM TLPCMYDQCK HMLYVSSELH RLQVSYEEYL CMKTLLLLSS DATA SEQUENCE VPKDGLKSQE LFDEIRMTYI KELGKAIVKR EGNSSQNWQR FYQLTKLLDS DATA SEQUENCE MHEVVENLLN YCFQTFLDKT MSIEFPEMLA EIITNQIPKY SNGNIKKLLF DATA SEQUENCE HQK 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 525 L HA 0.000 nan 4.340 nan 0.000 0.249 525 L C 0.000 176.877 176.870 0.011 0.000 1.165 525 L CA 0.000 54.846 54.840 0.010 0.000 0.813 525 L CB 0.000 42.064 42.059 0.009 0.000 0.961 526 P HA -0.179 nan 4.420 nan 0.000 0.211 526 P C 0.387 177.697 177.300 0.016 0.000 0.969 526 P CA 1.384 64.492 63.100 0.014 0.000 0.938 526 P CB -0.350 31.359 31.700 0.015 0.000 0.603 527 Q N -0.677 119.135 119.800 0.020 0.000 2.315 527 Q HA -0.247 4.092 4.340 -0.001 0.000 0.218 527 Q C 1.989 178.002 176.000 0.021 0.000 1.204 527 Q CA 1.974 57.791 55.803 0.023 0.000 1.038 527 Q CB -2.229 26.524 28.738 0.024 0.000 1.056 527 Q HN 0.489 nan 8.270 nan 0.000 0.501 528 L N 0.759 121.993 121.223 0.017 0.000 2.599 528 L HA 0.038 4.377 4.340 -0.001 0.000 0.230 528 L C 0.115 176.993 176.870 0.014 0.000 1.141 528 L CA 0.514 55.363 54.840 0.016 0.000 0.877 528 L CB 0.071 42.138 42.059 0.013 0.000 1.009 528 L HN 0.052 nan 8.230 nan 0.000 0.447 529 T N -0.057 114.505 114.554 0.014 0.000 3.064 529 T HA 0.326 4.675 4.350 -0.001 0.000 0.367 529 T C -2.301 172.407 174.700 0.013 0.000 1.202 529 T CA -1.199 60.908 62.100 0.011 0.000 1.133 529 T CB 1.104 69.977 68.868 0.008 0.000 1.074 529 T HN -0.163 nan 8.240 nan 0.000 0.519 530 P HA 0.139 nan 4.420 nan 0.000 0.263 530 P C 0.139 177.447 177.300 0.013 0.000 1.175 530 P CA 0.064 63.174 63.100 0.018 0.000 0.761 530 P CB 0.316 32.027 31.700 0.018 0.000 0.794 531 T N -0.398 114.167 114.554 0.018 0.000 2.912 531 T HA 0.338 4.688 4.350 -0.001 0.000 0.288 531 T C 1.034 175.746 174.700 0.019 0.000 1.030 531 T CA -0.984 61.124 62.100 0.012 0.000 1.020 531 T CB 1.013 69.891 68.868 0.016 0.000 1.056 531 T HN 0.164 nan 8.240 nan 0.000 0.480 532 L N 1.535 122.763 121.223 0.008 0.000 2.043 532 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 532 L C 2.675 179.582 176.870 0.062 0.000 1.075 532 L CA 1.506 56.362 54.840 0.026 0.000 0.752 532 L CB -0.386 41.663 42.059 -0.017 0.000 0.891 532 L HN 0.722 nan 8.230 nan 0.000 0.432 533 V N -0.721 119.222 119.914 0.048 0.000 2.358 533 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 533 V C 2.699 178.824 176.094 0.052 0.000 1.047 533 V CA 2.081 64.410 62.300 0.050 0.000 1.035 533 V CB 0.063 31.907 31.823 0.035 0.000 0.658 533 V HN 0.736 nan 8.190 nan 0.000 0.452 534 S N -0.399 115.332 115.700 0.052 0.000 2.419 534 S HA -0.199 4.270 4.470 -0.001 0.000 0.233 534 S C 2.020 176.660 174.600 0.067 0.000 1.016 534 S CA 1.989 60.226 58.200 0.062 0.000 0.974 534 S CB -0.655 62.576 63.200 0.052 0.000 0.786 534 S HN 0.635 nan 8.310 nan 0.000 0.492 535 L N 0.298 121.557 121.223 0.060 0.000 2.179 535 L HA 0.224 4.563 4.340 -0.001 0.000 0.208 535 L C 2.338 179.252 176.870 0.073 0.000 1.096 535 L CA 0.926 55.802 54.840 0.060 0.000 0.779 535 L CB -0.222 41.866 42.059 0.048 0.000 0.922 535 L HN 0.319 nan 8.230 nan 0.000 0.443 536 L N -0.292 120.977 121.223 0.076 0.000 2.141 536 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 536 L C 2.484 179.420 176.870 0.111 0.000 1.094 536 L CA 1.344 56.238 54.840 0.089 0.000 0.763 536 L CB -0.444 41.651 42.059 0.060 0.000 0.908 536 L HN 0.392 nan 8.230 nan 0.000 0.437 537 E N 0.049 120.307 120.200 0.097 0.000 2.106 537 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 537 E C 2.104 178.810 176.600 0.176 0.000 0.984 537 E CA 1.563 58.055 56.400 0.153 0.000 0.806 537 E CB 0.208 30.018 29.700 0.183 0.000 0.750 537 E HN 0.446 nan 8.360 nan 0.000 0.458 538 V N -0.294 119.701 119.914 0.136 0.000 2.788 538 V HA -0.055 4.064 4.120 -0.001 0.000 0.251 538 V C 2.137 178.312 176.094 0.136 0.000 1.068 538 V CA 1.078 63.452 62.300 0.124 0.000 1.090 538 V CB -0.667 31.211 31.823 0.091 0.000 0.710 538 V HN 0.394 nan 8.190 nan 0.000 0.467 539 I N -0.954 119.709 120.570 0.156 0.000 3.428 539 I HA 0.259 4.428 4.170 -0.001 0.000 0.286 539 I C 1.050 177.363 176.117 0.328 0.000 1.287 539 I CA 0.149 61.566 61.300 0.195 0.000 1.396 539 I CB -0.411 37.664 38.000 0.126 0.000 1.062 539 I HN 0.244 nan 8.210 nan 0.000 0.471 540 E N 4.937 125.304 120.200 0.278 0.000 2.606 540 E HA 0.088 4.437 4.350 -0.001 0.000 0.248 540 E C -1.931 174.755 176.600 0.143 0.000 1.005 540 E CA -1.909 54.607 56.400 0.194 0.000 0.946 540 E CB 0.093 29.902 29.700 0.182 0.000 0.928 540 E HN 0.319 nan 8.360 nan 0.000 0.494 541 P HA -0.078 nan 4.420 nan 0.000 0.265 541 P C -0.606 176.734 177.300 0.066 0.000 1.187 541 P CA 0.144 63.295 63.100 0.086 0.000 0.766 541 P CB 0.414 32.145 31.700 0.052 0.000 0.820 542 E N 1.351 121.595 120.200 0.074 0.000 2.392 542 E HA 0.255 4.605 4.350 -0.001 0.000 0.256 542 E C -0.428 176.195 176.600 0.039 0.000 1.145 542 E CA -1.110 55.329 56.400 0.064 0.000 0.929 542 E CB 0.201 29.947 29.700 0.077 0.000 0.998 542 E HN 0.086 nan 8.360 nan 0.000 0.442 543 V N 2.529 122.449 119.914 0.011 0.000 2.540 543 V HA -0.004 4.116 4.120 -0.001 0.000 0.297 543 V C 0.333 176.367 176.094 -0.101 0.000 1.024 543 V CA 0.244 62.502 62.300 -0.069 0.000 1.105 543 V CB -0.254 31.483 31.823 -0.144 0.000 0.938 543 V HN 0.469 nan 8.190 nan 0.000 0.482 544 L N 5.539 126.701 121.223 -0.102 0.000 2.379 544 L HA 0.509 4.848 4.340 -0.001 0.000 0.269 544 L C -0.691 176.056 176.870 -0.205 0.000 1.084 544 L CA -0.609 54.207 54.840 -0.040 0.000 0.802 544 L CB 0.879 42.956 42.059 0.030 0.000 1.175 544 L HN 0.484 nan 8.230 nan 0.000 0.448 545 Y N -0.479 119.842 120.300 0.034 0.000 2.420 545 Y HA 0.331 4.880 4.550 -0.001 0.000 0.334 545 Y C 0.906 176.830 175.900 0.041 0.000 1.094 545 Y CA -0.478 57.640 58.100 0.029 0.000 1.126 545 Y CB 1.880 40.341 38.460 0.003 0.000 1.217 545 Y HN 0.650 nan 8.280 nan 0.000 0.462 546 A N 1.724 124.647 122.820 0.173 0.000 2.168 546 A HA 0.297 4.617 4.320 -0.001 0.000 0.215 546 A C 1.868 179.541 177.584 0.147 0.000 1.152 546 A CA 1.513 53.629 52.037 0.132 0.000 0.716 546 A CB -1.086 17.981 19.000 0.112 0.000 0.794 546 A HN 1.331 nan 8.150 nan 0.000 0.465 547 G N -1.293 107.607 108.800 0.166 0.000 5.005 547 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.251 547 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.251 547 G C 0.535 175.622 174.900 0.311 0.000 1.536 547 G CA 0.789 45.985 45.100 0.160 0.000 1.060 547 G HN 2.166 nan 8.290 nan 0.000 0.683 548 Y N -0.642 119.681 120.300 0.038 0.000 2.000 548 Y HA 0.139 4.688 4.550 -0.001 0.000 0.337 548 Y C -0.225 175.683 175.900 0.014 0.000 1.516 548 Y CA 1.277 59.393 58.100 0.027 0.000 1.046 548 Y CB -0.767 37.714 38.460 0.034 0.000 4.787 548 Y HN 2.366 nan 8.280 nan 0.000 0.114 549 D N 0.251 120.040 120.400 -1.019 0.000 2.762 549 D HA -0.106 4.533 4.640 -0.001 0.000 0.157 549 D C 0.330 176.333 176.300 -0.495 0.000 0.993 549 D CA 1.280 54.724 54.000 -0.927 0.000 0.843 549 D CB -1.510 39.065 40.800 -0.374 0.000 0.877 549 D HN 1.443 nan 8.370 nan 0.000 0.435 550 S N -1.390 114.026 115.700 -0.474 0.000 2.512 550 S HA -0.200 4.270 4.470 -0.001 0.000 0.253 550 S C 1.600 176.173 174.600 -0.046 0.000 0.984 550 S CA 1.068 59.243 58.200 -0.042 0.000 0.962 550 S CB -0.334 63.001 63.200 0.224 0.000 0.747 550 S HN 0.397 nan 8.310 nan 0.000 0.525 551 S N 1.149 116.787 115.700 -0.103 0.000 2.723 551 S HA 0.107 4.576 4.470 -0.001 0.000 0.231 551 S C 0.644 175.216 174.600 -0.047 0.000 0.967 551 S CA 0.371 58.535 58.200 -0.060 0.000 0.958 551 S CB -1.064 62.094 63.200 -0.071 0.000 0.778 551 S HN 0.649 nan 8.310 nan 0.000 0.537 552 V N 3.914 123.801 119.914 -0.045 0.000 3.233 552 V HA -0.138 3.981 4.120 -0.001 0.000 0.265 552 V C -1.513 174.559 176.094 -0.037 0.000 1.650 552 V CA -0.543 61.735 62.300 -0.036 0.000 1.577 552 V CB 0.092 31.905 31.823 -0.017 0.000 0.822 552 V HN 0.285 nan 8.190 nan 0.000 0.416 553 P HA 0.305 nan 4.420 nan 0.000 0.277 553 P C -0.068 177.204 177.300 -0.047 0.000 1.276 553 P CA -0.018 63.059 63.100 -0.039 0.000 0.788 553 P CB 0.700 32.380 31.700 -0.034 0.000 1.114 554 D N -1.821 118.552 120.400 -0.045 0.000 2.423 554 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 554 D C 0.608 176.857 176.300 -0.086 0.000 1.068 554 D CA 0.316 54.282 54.000 -0.057 0.000 0.860 554 D CB -0.082 40.694 40.800 -0.039 0.000 0.992 554 D HN 0.370 nan 8.370 nan 0.000 0.504 555 S N 1.116 116.775 115.700 -0.068 0.000 2.488 555 S HA 0.082 4.551 4.470 -0.001 0.000 0.278 555 S C 1.304 175.773 174.600 -0.219 0.000 1.259 555 S CA -0.270 57.871 58.200 -0.099 0.000 1.061 555 S CB 1.338 64.562 63.200 0.040 0.000 0.910 555 S HN -0.062 nan 8.310 nan 0.000 0.491 556 T N 4.008 118.282 114.554 -0.466 0.000 2.737 556 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 556 T C 1.001 175.406 174.700 -0.491 0.000 1.040 556 T CA 2.014 63.763 62.100 -0.585 0.000 1.142 556 T CB -0.433 67.882 68.868 -0.921 0.000 0.861 556 T HN 0.900 nan 8.240 nan 0.000 0.456 557 W N 1.299 122.588 121.300 -0.019 0.000 2.402 557 W HA 0.010 4.670 4.660 -0.001 0.000 0.286 557 W C 2.572 179.069 176.519 -0.037 0.000 1.221 557 W CA -0.277 57.057 57.345 -0.019 0.000 1.257 557 W CB -0.233 29.224 29.460 -0.005 0.000 1.120 557 W HN -0.030 nan 8.180 nan 0.000 0.551 558 R N 0.459 121.029 120.500 0.116 0.000 2.062 558 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 558 R C 1.956 178.239 176.300 -0.029 0.000 1.128 558 R CA 1.030 57.156 56.100 0.043 0.000 0.960 558 R CB -1.378 28.932 30.300 0.018 0.000 0.855 558 R HN 0.241 nan 8.270 nan 0.000 0.432 559 I N 1.279 121.802 120.570 -0.078 0.000 2.087 559 I HA -0.345 3.825 4.170 -0.001 0.000 0.240 559 I C 2.477 178.503 176.117 -0.152 0.000 1.054 559 I CA 1.686 62.905 61.300 -0.135 0.000 1.311 559 I CB -0.891 37.010 38.000 -0.165 0.000 1.024 559 I HN 0.161 nan 8.210 nan 0.000 0.402 560 M N -0.021 119.511 119.600 -0.113 0.000 2.073 560 M HA -0.229 4.250 4.480 -0.001 0.000 0.258 560 M C 2.366 178.588 176.300 -0.130 0.000 1.070 560 M CA 2.327 57.564 55.300 -0.105 0.000 1.103 560 M CB -0.936 31.661 32.600 -0.004 0.000 1.321 560 M HN 0.260 nan 8.290 nan 0.000 0.405 561 T N 0.284 114.797 114.554 -0.068 0.000 2.635 561 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 561 T C 1.771 176.409 174.700 -0.104 0.000 1.040 561 T CA 2.115 64.166 62.100 -0.083 0.000 1.156 561 T CB -0.469 68.393 68.868 -0.010 0.000 0.863 561 T HN 0.450 nan 8.240 nan 0.000 0.430 562 T N 2.488 116.988 114.554 -0.091 0.000 2.684 562 T HA -0.019 4.330 4.350 -0.001 0.000 0.267 562 T C 1.981 176.601 174.700 -0.132 0.000 1.036 562 T CA 1.031 63.075 62.100 -0.093 0.000 1.148 562 T CB -0.494 68.318 68.868 -0.093 0.000 0.863 562 T HN 0.268 nan 8.240 nan 0.000 0.436 563 L N 0.972 122.072 121.223 -0.206 0.000 2.093 563 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 563 L C 2.622 179.400 176.870 -0.154 0.000 1.085 563 L CA 0.879 55.564 54.840 -0.259 0.000 0.755 563 L CB -0.630 41.179 42.059 -0.416 0.000 0.904 563 L HN 0.222 nan 8.230 nan 0.000 0.435 564 N N -0.231 118.353 118.700 -0.193 0.000 2.120 564 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 564 N C 1.872 177.318 175.510 -0.107 0.000 1.024 564 N CA 1.266 54.180 53.050 -0.227 0.000 0.852 564 N CB -0.118 38.046 38.487 -0.538 0.000 1.003 564 N HN 0.209 nan 8.380 nan 0.000 0.424 565 M N 0.382 119.932 119.600 -0.083 0.000 2.086 565 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 565 M C 2.137 178.437 176.300 -0.000 0.000 1.067 565 M CA 0.895 56.180 55.300 -0.026 0.000 1.116 565 M CB -1.175 31.415 32.600 -0.016 0.000 1.348 565 M HN 0.106 nan 8.290 nan 0.000 0.407 566 L N 0.557 121.778 121.223 -0.004 0.000 2.093 566 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 566 L C 2.315 179.217 176.870 0.053 0.000 1.085 566 L CA 2.034 56.892 54.840 0.029 0.000 0.755 566 L CB -1.335 40.741 42.059 0.028 0.000 0.904 566 L HN 0.320 nan 8.230 nan 0.000 0.435 567 G N -0.850 107.982 108.800 0.053 0.000 2.476 567 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 567 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 567 G C 1.554 176.492 174.900 0.064 0.000 1.164 567 G CA 0.689 45.849 45.100 0.101 0.000 0.768 567 G HN 0.594 nan 8.290 nan 0.000 0.560 568 G N 0.705 109.520 108.800 0.025 0.000 2.476 568 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 568 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 568 G C 1.947 176.857 174.900 0.018 0.000 1.164 568 G CA 0.965 46.065 45.100 0.001 0.000 0.768 568 G HN 0.466 nan 8.290 nan 0.000 0.560 569 R N -0.430 120.092 120.500 0.037 0.000 2.081 569 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 569 R C 2.634 178.967 176.300 0.056 0.000 1.131 569 R CA 1.364 57.491 56.100 0.046 0.000 0.960 569 R CB -0.502 29.829 30.300 0.053 0.000 0.856 569 R HN 0.296 nan 8.270 nan 0.000 0.436 570 Q N 0.769 120.610 119.800 0.068 0.000 2.135 570 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 570 Q C 2.054 178.105 176.000 0.086 0.000 0.981 570 Q CA 1.329 57.180 55.803 0.081 0.000 0.856 570 Q CB -0.110 28.695 28.738 0.111 0.000 0.902 570 Q HN 0.122 nan 8.270 nan 0.000 0.425 571 V N -0.273 119.688 119.914 0.079 0.000 2.379 571 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 571 V C 2.009 178.141 176.094 0.063 0.000 1.044 571 V CA 1.360 63.706 62.300 0.076 0.000 1.036 571 V CB -0.355 31.459 31.823 -0.015 0.000 0.664 571 V HN 0.363 nan 8.190 nan 0.000 0.453 572 I N 0.506 121.102 120.570 0.044 0.000 2.226 572 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 572 I C 2.649 178.813 176.117 0.078 0.000 1.100 572 I CA 1.472 62.803 61.300 0.051 0.000 1.374 572 I CB -0.527 37.497 38.000 0.040 0.000 1.057 572 I HN 0.293 nan 8.210 nan 0.000 0.413 573 A N 0.680 123.548 122.820 0.079 0.000 1.940 573 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 573 A C 2.521 180.184 177.584 0.132 0.000 1.176 573 A CA 1.932 54.025 52.037 0.093 0.000 0.631 573 A CB -0.778 18.266 19.000 0.073 0.000 0.814 573 A HN 0.446 nan 8.150 nan 0.000 0.446 574 A N -0.556 122.338 122.820 0.124 0.000 1.898 574 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 574 A C 2.213 179.966 177.584 0.281 0.000 1.181 574 A CA 1.648 53.797 52.037 0.186 0.000 0.620 574 A CB -0.898 18.179 19.000 0.128 0.000 0.819 574 A HN 0.398 nan 8.150 nan 0.000 0.442 575 V N 0.408 120.427 119.914 0.174 0.000 2.287 575 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 575 V C 2.423 178.587 176.094 0.118 0.000 1.053 575 V CA 2.432 64.811 62.300 0.133 0.000 1.027 575 V CB -0.842 31.040 31.823 0.098 0.000 0.646 575 V HN 0.548 nan 8.190 nan 0.000 0.447 576 K N -0.983 119.493 120.400 0.127 0.000 2.044 576 K HA -0.288 4.031 4.320 -0.001 0.000 0.210 576 K C 1.949 178.620 176.600 0.117 0.000 1.049 576 K CA 2.285 58.638 56.287 0.110 0.000 0.927 576 K CB -0.437 32.130 32.500 0.111 0.000 0.713 576 K HN 0.653 nan 8.250 nan 0.000 0.443 577 W N 1.618 122.903 121.300 -0.025 0.000 2.335 577 W HA -0.274 4.385 4.660 -0.001 0.000 0.311 577 W C 2.147 178.591 176.519 -0.124 0.000 1.213 577 W CA 2.195 59.507 57.345 -0.055 0.000 1.274 577 W CB -0.432 28.995 29.460 -0.055 0.000 1.148 577 W HN 0.097 nan 8.180 nan 0.000 0.498 578 A N 0.821 123.449 122.820 -0.321 0.000 1.940 578 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 578 A C 1.973 179.187 177.584 -0.615 0.000 1.176 578 A CA 2.080 53.578 52.037 -0.899 0.000 0.631 578 A CB -0.791 17.723 19.000 -0.810 0.000 0.814 578 A HN 0.438 nan 8.150 nan 0.000 0.446 579 K N -0.438 119.864 120.400 -0.164 0.000 2.362 579 K HA 0.041 4.361 4.320 -0.001 0.000 0.200 579 K C 1.693 178.282 176.600 -0.018 0.000 1.046 579 K CA 0.845 57.171 56.287 0.064 0.000 0.952 579 K CB -0.178 32.374 32.500 0.087 0.000 0.753 579 K HN 0.453 nan 8.250 nan 0.000 0.466 580 A N 1.029 123.758 122.820 -0.152 0.000 2.275 580 A HA 0.154 4.474 4.320 -0.001 0.000 0.212 580 A C 0.788 178.258 177.584 -0.191 0.000 1.201 580 A CA -0.205 51.756 52.037 -0.127 0.000 0.843 580 A CB -0.043 18.901 19.000 -0.093 0.000 0.873 580 A HN 0.085 nan 8.150 nan 0.000 0.492 581 I N 1.672 122.050 120.570 -0.319 0.000 2.396 581 I HA 0.152 4.322 4.170 -0.001 0.000 0.289 581 I C -2.324 173.775 176.117 -0.030 0.000 1.056 581 I CA -2.044 59.080 61.300 -0.294 0.000 1.365 581 I CB 1.135 38.791 38.000 -0.574 0.000 1.407 581 I HN 0.007 nan 8.210 nan 0.000 0.509 582 P HA -0.028 nan 4.420 nan 0.000 0.258 582 P C 0.840 178.215 177.300 0.126 0.000 1.172 582 P CA 0.911 64.061 63.100 0.084 0.000 0.762 582 P CB 0.447 32.199 31.700 0.087 0.000 0.764 583 G N 2.944 111.794 108.800 0.084 0.000 2.253 583 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.251 583 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.251 583 G C 0.874 175.837 174.900 0.103 0.000 0.998 583 G CA 0.233 45.379 45.100 0.077 0.000 0.621 583 G HN 0.486 nan 8.290 nan 0.000 0.524 584 F N 2.884 122.825 119.950 -0.015 0.000 2.075 584 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 584 F C 2.782 178.578 175.800 -0.007 0.000 1.113 584 F CA 2.405 60.387 58.000 -0.029 0.000 1.218 584 F CB -0.227 38.705 39.000 -0.113 0.000 0.984 584 F HN 0.333 nan 8.300 nan 0.000 0.472 585 R N 0.279 120.763 120.500 -0.027 0.000 2.339 585 R HA -0.030 4.310 4.340 -0.001 0.000 0.199 585 R C 0.729 176.965 176.300 -0.106 0.000 1.018 585 R CA 1.315 57.343 56.100 -0.120 0.000 1.036 585 R CB -1.370 28.938 30.300 0.013 0.000 0.899 585 R HN 0.447 nan 8.270 nan 0.000 0.473 586 N N 0.825 119.480 118.700 -0.076 0.000 2.362 586 N HA 0.127 4.866 4.740 -0.001 0.000 0.204 586 N C -0.457 175.020 175.510 -0.055 0.000 1.166 586 N CA -0.146 52.878 53.050 -0.044 0.000 0.831 586 N CB 0.203 38.680 38.487 -0.017 0.000 1.008 586 N HN 0.134 nan 8.380 nan 0.000 0.472 587 L N 0.077 121.227 121.223 -0.122 0.000 2.334 587 L HA 0.284 4.623 4.340 -0.001 0.000 0.270 587 L C 0.373 177.215 176.870 -0.046 0.000 1.018 587 L CA -1.069 53.716 54.840 -0.093 0.000 0.811 587 L CB 0.966 42.913 42.059 -0.187 0.000 1.271 587 L HN 0.135 nan 8.230 nan 0.000 0.443 588 H N 1.027 120.032 119.070 -0.108 0.000 3.034 588 H HA -0.045 4.510 4.556 -0.002 0.000 0.324 588 H C 0.601 175.858 175.328 -0.118 0.000 1.015 588 H CA 0.293 56.285 56.048 -0.093 0.000 1.429 588 H CB 0.870 30.591 29.762 -0.069 0.000 1.429 588 H HN 0.476 nan 8.280 nan 0.000 0.585 589 L N 3.621 124.679 121.223 -0.275 0.000 2.263 589 L HA -0.208 4.132 4.340 -0.001 0.000 0.216 589 L C 1.515 178.189 176.870 -0.326 0.000 1.111 589 L CA 1.804 56.476 54.840 -0.281 0.000 0.773 589 L CB -0.120 41.804 42.059 -0.224 0.000 0.906 589 L HN 0.703 nan 8.230 nan 0.000 0.439 590 D N -0.603 119.482 120.400 -0.525 0.000 2.183 590 D HA -0.149 4.491 4.640 -0.001 0.000 0.203 590 D C 1.591 177.781 176.300 -0.183 0.000 0.969 590 D CA 1.183 54.989 54.000 -0.323 0.000 0.842 590 D CB -0.060 40.554 40.800 -0.309 0.000 0.957 590 D HN 0.451 nan 8.370 nan 0.000 0.484 591 D N 0.711 121.023 120.400 -0.147 0.000 2.194 591 D HA -0.072 4.568 4.640 -0.001 0.000 0.204 591 D C 2.007 178.244 176.300 -0.106 0.000 0.964 591 D CA 0.472 54.408 54.000 -0.106 0.000 0.846 591 D CB -0.074 40.686 40.800 -0.067 0.000 0.962 591 D HN 0.307 nan 8.370 nan 0.000 0.490 592 Q N -0.216 119.477 119.800 -0.179 0.000 2.170 592 Q HA -0.042 4.297 4.340 -0.001 0.000 0.203 592 Q C 2.171 178.222 176.000 0.085 0.000 0.976 592 Q CA 0.892 56.609 55.803 -0.144 0.000 0.858 592 Q CB 0.062 28.637 28.738 -0.272 0.000 0.907 592 Q HN 0.324 nan 8.270 nan 0.000 0.433 593 M N -0.672 118.913 119.600 -0.026 0.000 2.160 593 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 593 M C 2.150 178.402 176.300 -0.080 0.000 1.073 593 M CA 1.280 56.565 55.300 -0.025 0.000 1.142 593 M CB -0.167 32.390 32.600 -0.072 0.000 1.358 593 M HN 0.152 nan 8.290 nan 0.000 0.422 594 T N 1.552 116.001 114.554 -0.175 0.000 2.665 594 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 594 T C 1.740 176.204 174.700 -0.394 0.000 1.035 594 T CA 1.211 63.057 62.100 -0.424 0.000 1.151 594 T CB -0.358 68.279 68.868 -0.385 0.000 0.862 594 T HN 0.084 nan 8.240 nan 0.000 0.438 595 L N 0.702 121.893 121.223 -0.053 0.000 1.956 595 L HA -0.025 4.314 4.340 -0.001 0.000 0.216 595 L C 2.470 179.473 176.870 0.222 0.000 1.073 595 L CA 1.542 56.485 54.840 0.172 0.000 0.762 595 L CB -1.173 41.095 42.059 0.349 0.000 0.889 595 L HN 0.255 nan 8.230 nan 0.000 0.433 596 L N -1.223 120.136 121.223 0.226 0.000 2.187 596 L HA -0.262 4.078 4.340 -0.001 0.000 0.213 596 L C 2.495 179.547 176.870 0.305 0.000 1.100 596 L CA 1.105 56.093 54.840 0.246 0.000 0.765 596 L CB -0.385 41.797 42.059 0.205 0.000 0.904 596 L HN 0.450 nan 8.230 nan 0.000 0.437 597 Q N -1.833 118.094 119.800 0.212 0.000 2.331 597 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 597 Q C 1.654 177.990 176.000 0.560 0.000 0.944 597 Q CA 0.822 56.818 55.803 0.322 0.000 0.892 597 Q CB 0.146 28.947 28.738 0.104 0.000 0.983 597 Q HN 0.466 nan 8.270 nan 0.000 0.482 598 Y N -0.225 120.284 120.300 0.347 0.000 2.448 598 Y HA 0.029 4.579 4.550 -0.001 0.000 0.289 598 Y C 2.199 178.264 175.900 0.276 0.000 1.114 598 Y CA 0.610 58.913 58.100 0.338 0.000 1.235 598 Y CB 0.233 38.800 38.460 0.179 0.000 1.045 598 Y HN 0.089 nan 8.280 nan 0.000 0.554 599 S N -0.793 115.143 115.700 0.393 0.000 2.603 599 S HA -0.009 4.460 4.470 -0.001 0.000 0.232 599 S C 1.588 176.283 174.600 0.158 0.000 1.016 599 S CA -0.505 57.827 58.200 0.220 0.000 0.976 599 S CB -1.018 62.307 63.200 0.209 0.000 0.921 599 S HN 0.570 nan 8.310 nan 0.000 0.516 600 W N 1.555 122.943 121.300 0.147 0.000 2.335 600 W HA -0.157 4.503 4.660 -0.001 0.000 0.311 600 W C 1.558 178.123 176.519 0.077 0.000 1.213 600 W CA 1.172 58.578 57.345 0.102 0.000 1.274 600 W CB -1.149 28.370 29.460 0.098 0.000 1.148 600 W HN 0.409 nan 8.180 nan 0.000 0.498 601 M N 2.160 121.158 119.600 -1.004 0.000 2.149 601 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 601 M C 2.553 178.668 176.300 -0.309 0.000 1.064 601 M CA 2.478 57.240 55.300 -0.895 0.000 1.102 601 M CB -0.961 31.007 32.600 -1.053 0.000 1.369 601 M HN 0.078 nan 8.290 nan 0.000 0.408 602 S N -0.290 115.287 115.700 -0.205 0.000 2.345 602 S HA -0.068 4.401 4.470 -0.001 0.000 0.220 602 S C 1.838 176.429 174.600 -0.016 0.000 1.031 602 S CA 1.440 59.584 58.200 -0.093 0.000 0.996 602 S CB -0.414 62.729 63.200 -0.094 0.000 0.882 602 S HN 0.602 nan 8.310 nan 0.000 0.445 603 L N 0.273 121.498 121.223 0.004 0.000 2.127 603 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 603 L C 2.597 179.498 176.870 0.051 0.000 1.089 603 L CA 1.149 55.994 54.840 0.008 0.000 0.757 603 L CB -0.409 41.657 42.059 0.011 0.000 0.899 603 L HN 0.372 nan 8.230 nan 0.000 0.434 604 M N -0.308 119.340 119.600 0.079 0.000 2.099 604 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 604 M C 2.367 178.718 176.300 0.086 0.000 1.067 604 M CA 2.057 57.422 55.300 0.107 0.000 1.124 604 M CB -0.479 32.226 32.600 0.174 0.000 1.353 604 M HN 0.208 nan 8.290 nan 0.000 0.410 605 A N -1.069 121.792 122.820 0.068 0.000 1.902 605 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 605 A C 2.114 179.786 177.584 0.146 0.000 1.181 605 A CA 1.505 53.589 52.037 0.079 0.000 0.623 605 A CB -1.161 17.877 19.000 0.064 0.000 0.818 605 A HN 0.511 nan 8.150 nan 0.000 0.443 606 F N 0.683 120.641 119.950 0.014 0.000 2.113 606 F HA -0.021 4.505 4.527 -0.001 0.000 0.297 606 F C 2.605 178.518 175.800 0.187 0.000 1.103 606 F CA 0.924 58.966 58.000 0.069 0.000 1.248 606 F CB -0.488 38.508 39.000 -0.006 0.000 0.999 606 F HN 0.245 nan 8.300 nan 0.000 0.475 607 A N -0.187 122.763 122.820 0.217 0.000 1.930 607 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 607 A C 2.073 179.716 177.584 0.099 0.000 1.175 607 A CA 1.589 53.748 52.037 0.203 0.000 0.627 607 A CB -1.190 17.871 19.000 0.102 0.000 0.815 607 A HN 0.444 nan 8.150 nan 0.000 0.443 608 L N 0.154 121.385 121.223 0.014 0.000 2.093 608 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 608 L C 2.261 179.054 176.870 -0.129 0.000 1.085 608 L CA 2.232 57.003 54.840 -0.116 0.000 0.755 608 L CB -1.000 40.932 42.059 -0.211 0.000 0.904 608 L HN 0.266 nan 8.230 nan 0.000 0.435 609 G N -0.928 107.828 108.800 -0.073 0.000 2.404 609 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.215 609 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.215 609 G C 1.487 176.337 174.900 -0.084 0.000 1.174 609 G CA 0.642 45.682 45.100 -0.098 0.000 0.780 609 G HN 0.628 nan 8.290 nan 0.000 0.537 610 W N 1.482 122.628 121.300 -0.258 0.000 2.358 610 W HA -0.020 4.639 4.660 -0.001 0.000 0.303 610 W C 2.466 178.865 176.519 -0.201 0.000 1.208 610 W CA 1.277 58.453 57.345 -0.281 0.000 1.274 610 W CB -0.152 28.922 29.460 -0.644 0.000 1.138 610 W HN 0.199 nan 8.180 nan 0.000 0.515 611 R N 0.400 120.835 120.500 -0.109 0.000 2.120 611 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 611 R C 2.447 178.593 176.300 -0.257 0.000 1.123 611 R CA 1.908 57.890 56.100 -0.196 0.000 0.975 611 R CB -0.312 29.935 30.300 -0.088 0.000 0.866 611 R HN -0.009 nan 8.270 nan 0.000 0.446 612 S N -0.366 115.206 115.700 -0.212 0.000 2.406 612 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 612 S C 1.287 175.793 174.600 -0.157 0.000 1.020 612 S CA 0.845 58.935 58.200 -0.183 0.000 0.965 612 S CB -0.330 62.767 63.200 -0.172 0.000 0.798 612 S HN 0.441 nan 8.310 nan 0.000 0.488 613 Y N 2.858 122.943 120.300 -0.359 0.000 2.109 613 Y HA 0.020 4.569 4.550 -0.001 0.000 0.285 613 Y C 2.162 177.797 175.900 -0.441 0.000 1.131 613 Y CA 1.367 59.241 58.100 -0.377 0.000 1.121 613 Y CB -0.442 37.737 38.460 -0.467 0.000 0.987 613 Y HN -0.026 nan 8.280 nan 0.000 0.495 614 R N 0.510 120.455 120.500 -0.926 0.000 2.237 614 R HA -0.133 4.206 4.340 -0.001 0.000 0.219 614 R C 2.078 178.072 176.300 -0.509 0.000 1.080 614 R CA 1.216 56.757 56.100 -0.931 0.000 0.995 614 R CB -0.379 29.319 30.300 -1.003 0.000 0.875 614 R HN 0.520 nan 8.270 nan 0.000 0.462 615 Q N 0.275 119.853 119.800 -0.370 0.000 2.049 615 Q HA 0.002 4.341 4.340 -0.001 0.000 0.198 615 Q C 0.392 176.283 176.000 -0.181 0.000 0.971 615 Q CA 1.004 56.665 55.803 -0.236 0.000 0.833 615 Q CB 0.258 28.885 28.738 -0.185 0.000 0.896 615 Q HN 0.077 nan 8.270 nan 0.000 0.434 616 S N -2.143 113.460 115.700 -0.161 0.000 2.588 616 S HA 0.427 4.896 4.470 -0.001 0.000 0.275 616 S C 0.155 174.707 174.600 -0.079 0.000 1.130 616 S CA -0.213 57.922 58.200 -0.108 0.000 0.855 616 S CB 1.430 64.584 63.200 -0.077 0.000 1.116 616 S HN 0.248 nan 8.310 nan 0.000 0.472 617 S N 1.309 116.976 115.700 -0.054 0.000 2.462 617 S HA 0.289 4.759 4.470 -0.001 0.000 0.243 617 S C 0.785 175.387 174.600 0.003 0.000 1.003 617 S CA 1.184 59.375 58.200 -0.015 0.000 0.970 617 S CB -0.719 62.471 63.200 -0.018 0.000 0.762 617 S HN 1.325 nan 8.310 nan 0.000 0.510 618 A N 0.561 123.367 122.820 -0.024 0.000 2.366 618 A HA 0.394 4.713 4.320 -0.001 0.000 0.288 618 A C 0.487 178.044 177.584 -0.044 0.000 1.012 618 A CA -0.161 51.851 52.037 -0.042 0.000 0.554 618 A CB -0.589 18.371 19.000 -0.067 0.000 1.527 618 A HN 0.339 nan 8.150 nan 0.000 0.659 619 N N -2.236 116.436 118.700 -0.047 0.000 2.909 619 N HA -0.309 4.431 4.740 -0.001 0.000 0.230 619 N C 0.253 175.752 175.510 -0.018 0.000 0.869 619 N CA 2.382 55.416 53.050 -0.028 0.000 1.071 619 N CB -2.021 36.453 38.487 -0.022 0.000 1.040 619 N HN 1.697 nan 8.380 nan 0.000 0.620 620 L N -2.598 118.606 121.223 -0.032 0.000 2.256 620 L HA 0.833 5.173 4.340 -0.001 0.000 0.261 620 L C -0.224 176.610 176.870 -0.060 0.000 1.022 620 L CA -1.219 53.605 54.840 -0.027 0.000 0.828 620 L CB 0.675 42.722 42.059 -0.021 0.000 1.374 620 L HN 0.041 nan 8.230 nan 0.000 0.436 621 L N 1.052 122.244 121.223 -0.052 0.000 2.316 621 L HA 0.411 4.750 4.340 -0.001 0.000 0.280 621 L C -0.877 175.901 176.870 -0.153 0.000 1.006 621 L CA -0.414 54.327 54.840 -0.166 0.000 0.836 621 L CB 1.644 43.617 42.059 -0.143 0.000 1.221 621 L HN 0.822 nan 8.230 nan 0.000 0.418 622 C N 4.086 123.249 119.300 -0.229 0.000 2.125 622 C HA 0.296 4.756 4.460 -0.001 0.000 0.355 622 C C 1.434 176.328 174.990 -0.161 0.000 1.047 622 C CA -0.541 58.400 59.018 -0.128 0.000 1.501 622 C CB -1.336 26.330 27.740 -0.124 0.000 1.783 622 C HN 0.793 nan 8.230 nan 0.000 0.455 623 F N 3.061 122.989 119.950 -0.036 0.000 2.234 623 F HA 0.212 4.738 4.527 -0.001 0.000 0.299 623 F C 1.554 177.323 175.800 -0.052 0.000 1.087 623 F CA 1.306 59.289 58.000 -0.029 0.000 1.340 623 F CB -0.094 38.897 39.000 -0.016 0.000 1.031 623 F HN 0.673 nan 8.300 nan 0.000 0.500 624 A N -1.482 121.399 122.820 0.101 0.000 2.599 624 A HA 0.535 4.854 4.320 -0.001 0.000 0.290 624 A C -2.172 175.370 177.584 -0.070 0.000 1.101 624 A CA -0.975 51.038 52.037 -0.040 0.000 0.674 624 A CB 0.263 19.255 19.000 -0.015 0.000 1.277 624 A HN -0.166 nan 8.150 nan 0.000 0.419 625 P HA -0.007 nan 4.420 nan 0.000 0.223 625 P C 0.150 177.475 177.300 0.043 0.000 1.151 625 P CA 1.550 64.602 63.100 -0.080 0.000 0.787 625 P CB 0.176 31.802 31.700 -0.124 0.000 0.788 626 D N -1.581 118.869 120.400 0.083 0.000 2.501 626 D HA 0.090 4.730 4.640 -0.001 0.000 0.226 626 D C -0.090 176.279 176.300 0.115 0.000 1.198 626 D CA -0.091 53.992 54.000 0.137 0.000 0.830 626 D CB 0.023 40.953 40.800 0.216 0.000 1.014 626 D HN 0.025 nan 8.370 nan 0.000 0.496 627 L N 1.419 122.696 121.223 0.090 0.000 2.595 627 L HA 0.449 4.788 4.340 -0.001 0.000 0.259 627 L C -1.799 175.151 176.870 0.134 0.000 1.033 627 L CA -0.350 54.547 54.840 0.095 0.000 0.901 627 L CB 0.873 42.986 42.059 0.090 0.000 1.151 627 L HN -0.029 nan 8.230 nan 0.000 0.453 628 I N 4.779 125.413 120.570 0.106 0.000 2.545 628 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 628 I C -0.381 175.803 176.117 0.111 0.000 1.040 628 I CA -0.826 60.546 61.300 0.120 0.000 1.068 628 I CB 2.699 40.733 38.000 0.057 0.000 1.251 628 I HN 0.255 nan 8.210 nan 0.000 0.424 629 I N 6.080 126.746 120.570 0.161 0.000 2.307 629 I HA 0.226 4.395 4.170 -0.001 0.000 0.289 629 I C 0.050 176.211 176.117 0.073 0.000 1.021 629 I CA -0.399 60.972 61.300 0.118 0.000 1.224 629 I CB 0.393 38.509 38.000 0.194 0.000 1.376 629 I HN 0.648 nan 8.210 nan 0.000 0.470 630 N N 5.847 124.571 118.700 0.041 0.000 2.491 630 N HA 0.106 4.845 4.740 -0.001 0.000 0.279 630 N C 0.810 176.334 175.510 0.023 0.000 1.236 630 N CA -0.479 52.585 53.050 0.023 0.000 0.982 630 N CB 1.212 39.706 38.487 0.011 0.000 1.194 630 N HN 0.481 nan 8.380 nan 0.000 0.582 631 E N -0.055 120.153 120.200 0.013 0.000 2.136 631 E HA -0.301 4.048 4.350 -0.001 0.000 0.202 631 E C 1.151 177.753 176.600 0.004 0.000 1.019 631 E CA 1.780 58.186 56.400 0.010 0.000 0.819 631 E CB -0.049 29.648 29.700 -0.006 0.000 0.739 631 E HN 0.521 nan 8.360 nan 0.000 0.458 632 Q N 0.353 120.151 119.800 -0.003 0.000 1.975 632 Q HA -0.133 4.206 4.340 -0.001 0.000 0.205 632 Q C 2.468 178.462 176.000 -0.011 0.000 0.990 632 Q CA 1.652 57.448 55.803 -0.011 0.000 0.845 632 Q CB -0.453 28.277 28.738 -0.012 0.000 0.913 632 Q HN 0.366 nan 8.270 nan 0.000 0.420 633 R N -0.258 120.238 120.500 -0.007 0.000 2.115 633 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 633 R C 2.267 178.564 176.300 -0.005 0.000 1.111 633 R CA 1.095 57.185 56.100 -0.016 0.000 0.976 633 R CB -0.297 29.994 30.300 -0.016 0.000 0.870 633 R HN 0.181 nan 8.270 nan 0.000 0.445 634 M N 0.697 120.314 119.600 0.029 0.000 2.267 634 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 634 M C 1.532 177.897 176.300 0.109 0.000 1.063 634 M CA 1.686 57.029 55.300 0.073 0.000 1.090 634 M CB 0.106 32.772 32.600 0.109 0.000 1.392 634 M HN 0.120 nan 8.290 nan 0.000 0.422 635 T N -2.603 111.982 114.554 0.052 0.000 3.134 635 T HA 0.277 4.627 4.350 -0.001 0.000 0.260 635 T C 0.277 174.969 174.700 -0.013 0.000 1.027 635 T CA -0.588 61.529 62.100 0.029 0.000 0.913 635 T CB -0.206 68.637 68.868 -0.041 0.000 1.046 635 T HN 0.051 nan 8.240 nan 0.000 0.553 636 L N 2.423 123.625 121.223 -0.035 0.000 2.482 636 L HA 0.312 4.652 4.340 -0.001 0.000 0.273 636 L C -0.999 175.819 176.870 -0.087 0.000 1.228 636 L CA -1.430 53.367 54.840 -0.072 0.000 0.827 636 L CB 0.324 42.320 42.059 -0.106 0.000 1.099 636 L HN -0.033 nan 8.230 nan 0.000 0.494 637 P HA -0.290 nan 4.420 nan 0.000 0.229 637 P C 0.675 177.917 177.300 -0.096 0.000 1.073 637 P CA 2.212 65.257 63.100 -0.091 0.000 1.022 637 P CB 0.007 31.640 31.700 -0.112 0.000 0.752 638 C N -3.701 115.484 119.300 -0.192 0.000 2.994 638 C HA 0.302 4.761 4.460 -0.001 0.000 0.284 638 C C 2.071 176.964 174.990 -0.161 0.000 1.404 638 C CA -0.462 58.467 59.018 -0.149 0.000 1.775 638 C CB -1.321 26.308 27.740 -0.185 0.000 2.458 638 C HN 0.232 nan 8.230 nan 0.000 0.593 639 M N -0.166 119.355 119.600 -0.133 0.000 2.134 639 M HA -0.014 4.466 4.480 -0.001 0.000 0.262 639 M C 2.031 178.275 176.300 -0.093 0.000 1.076 639 M CA 1.649 56.878 55.300 -0.119 0.000 1.143 639 M CB -1.333 31.219 32.600 -0.081 0.000 1.346 639 M HN 0.453 nan 8.290 nan 0.000 0.421 640 Y N 2.284 122.522 120.300 -0.105 0.000 2.139 640 Y HA -0.298 4.251 4.550 -0.001 0.000 0.282 640 Y C 2.070 177.905 175.900 -0.110 0.000 1.179 640 Y CA 1.946 59.991 58.100 -0.090 0.000 1.161 640 Y CB -0.452 37.966 38.460 -0.069 0.000 0.970 640 Y HN 0.333 nan 8.280 nan 0.000 0.511 641 D N -0.510 119.812 120.400 -0.130 0.000 2.182 641 D HA -0.190 4.450 4.640 -0.001 0.000 0.201 641 D C 1.965 178.100 176.300 -0.275 0.000 0.986 641 D CA 1.551 55.469 54.000 -0.136 0.000 0.847 641 D CB -0.119 40.718 40.800 0.061 0.000 0.942 641 D HN 0.607 nan 8.370 nan 0.000 0.467 642 Q N -0.389 119.150 119.800 -0.436 0.000 2.089 642 Q HA -0.025 4.315 4.340 -0.001 0.000 0.195 642 Q C 2.545 178.438 176.000 -0.178 0.000 0.963 642 Q CA 0.849 56.386 55.803 -0.444 0.000 0.834 642 Q CB 0.011 28.470 28.738 -0.465 0.000 0.906 642 Q HN 0.279 nan 8.270 nan 0.000 0.452 643 C N 1.990 121.149 119.300 -0.236 0.000 2.435 643 C HA -0.090 4.369 4.460 -0.001 0.000 0.279 643 C C 2.479 177.286 174.990 -0.305 0.000 1.321 643 C CA 0.938 59.844 59.018 -0.187 0.000 1.752 643 C CB -0.903 26.755 27.740 -0.138 0.000 1.959 643 C HN 0.569 nan 8.230 nan 0.000 0.500 644 K N 0.759 120.771 120.400 -0.647 0.000 2.160 644 K HA -0.238 4.081 4.320 -0.001 0.000 0.206 644 K C 1.606 177.992 176.600 -0.357 0.000 1.047 644 K CA 1.876 57.757 56.287 -0.676 0.000 0.930 644 K CB -0.641 31.277 32.500 -0.970 0.000 0.720 644 K HN 0.591 nan 8.250 nan 0.000 0.450 645 H N 0.549 119.555 119.070 -0.106 0.000 2.428 645 H HA 0.062 4.618 4.556 -0.001 0.000 0.296 645 H C 2.114 177.477 175.328 0.058 0.000 1.062 645 H CA 1.592 57.638 56.048 -0.003 0.000 1.350 645 H CB -0.146 29.610 29.762 -0.010 0.000 1.403 645 H HN 0.305 nan 8.280 nan 0.000 0.533 646 M N 0.166 119.826 119.600 0.100 0.000 2.200 646 M HA -0.063 4.416 4.480 -0.001 0.000 0.265 646 M C 2.318 178.621 176.300 0.005 0.000 1.066 646 M CA 0.993 56.321 55.300 0.047 0.000 1.127 646 M CB -0.061 32.539 32.600 0.001 0.000 1.379 646 M HN 0.098 nan 8.290 nan 0.000 0.420 647 L N -1.241 119.971 121.223 -0.019 0.000 2.141 647 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 647 L C 2.517 179.386 176.870 -0.001 0.000 1.094 647 L CA 1.144 55.966 54.840 -0.031 0.000 0.763 647 L CB -0.735 41.303 42.059 -0.035 0.000 0.908 647 L HN 0.273 nan 8.230 nan 0.000 0.437 648 Y N 0.505 120.774 120.300 -0.051 0.000 2.053 648 Y HA -0.348 4.202 4.550 -0.001 0.000 0.277 648 Y C 2.632 178.525 175.900 -0.011 0.000 1.159 648 Y CA 2.267 60.353 58.100 -0.022 0.000 1.125 648 Y CB -0.409 38.058 38.460 0.011 0.000 0.969 648 Y HN -0.025 nan 8.280 nan 0.000 0.492 649 V N -0.669 119.188 119.914 -0.095 0.000 2.469 649 V HA -0.249 3.871 4.120 -0.001 0.000 0.251 649 V C 2.306 178.273 176.094 -0.212 0.000 1.064 649 V CA 2.585 64.788 62.300 -0.162 0.000 1.066 649 V CB -0.904 30.969 31.823 0.083 0.000 0.667 649 V HN 0.604 nan 8.190 nan 0.000 0.461 650 S N 0.317 115.916 115.700 -0.167 0.000 2.368 650 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 650 S C 2.294 176.758 174.600 -0.226 0.000 1.029 650 S CA 2.206 60.301 58.200 -0.174 0.000 0.988 650 S CB -0.601 62.528 63.200 -0.119 0.000 0.838 650 S HN 1.033 nan 8.310 nan 0.000 0.462 651 S N 0.448 116.013 115.700 -0.225 0.000 2.383 651 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 651 S C 1.813 176.258 174.600 -0.258 0.000 1.026 651 S CA 1.470 59.533 58.200 -0.228 0.000 0.981 651 S CB -0.683 62.405 63.200 -0.187 0.000 0.818 651 S HN 0.484 nan 8.310 nan 0.000 0.472 652 E N 1.461 121.440 120.200 -0.368 0.000 2.077 652 E HA 0.027 4.376 4.350 -0.001 0.000 0.193 652 E C 1.979 178.433 176.600 -0.244 0.000 0.989 652 E CA 1.303 57.510 56.400 -0.322 0.000 0.800 652 E CB -0.633 28.805 29.700 -0.437 0.000 0.746 652 E HN 0.626 nan 8.360 nan 0.000 0.452 653 L N 0.129 121.162 121.223 -0.316 0.000 2.083 653 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 653 L C 2.670 179.092 176.870 -0.747 0.000 1.083 653 L CA 1.536 56.118 54.840 -0.430 0.000 0.752 653 L CB -0.609 41.158 42.059 -0.486 0.000 0.899 653 L HN 0.340 nan 8.230 nan 0.000 0.433 654 H N 0.757 119.297 119.070 -0.884 0.000 2.276 654 H HA -0.163 4.392 4.556 -0.001 0.000 0.301 654 H C 2.369 177.530 175.328 -0.279 0.000 1.073 654 H CA 1.779 57.424 56.048 -0.671 0.000 1.311 654 H CB -0.025 29.543 29.762 -0.322 0.000 1.379 654 H HN 0.158 nan 8.280 nan 0.000 0.494 655 R N 0.331 120.879 120.500 0.081 0.000 2.119 655 R HA -0.133 4.207 4.340 -0.001 0.000 0.246 655 R C 2.282 178.582 176.300 0.001 0.000 1.146 655 R CA 1.842 57.988 56.100 0.077 0.000 0.962 655 R CB -0.244 30.056 30.300 -0.001 0.000 0.863 655 R HN 0.353 nan 8.270 nan 0.000 0.442 656 L N 0.979 122.174 121.223 -0.047 0.000 2.592 656 L HA 0.067 4.406 4.340 -0.001 0.000 0.227 656 L C 0.126 176.992 176.870 -0.007 0.000 1.127 656 L CA -0.009 54.823 54.840 -0.013 0.000 0.884 656 L CB 0.175 42.234 42.059 0.001 0.000 1.065 656 L HN 0.233 nan 8.230 nan 0.000 0.457 657 Q N 0.687 120.451 119.800 -0.060 0.000 2.447 657 Q HA -0.166 4.173 4.340 -0.001 0.000 0.348 657 Q C -0.445 175.617 176.000 0.104 0.000 1.421 657 Q CA 0.404 56.209 55.803 0.003 0.000 0.978 657 Q CB -1.662 27.081 28.738 0.008 0.000 1.191 657 Q HN 0.173 nan 8.270 nan 0.000 0.371 658 V N 1.582 121.580 119.914 0.139 0.000 2.572 658 V HA 0.157 4.276 4.120 -0.001 0.000 0.291 658 V C 1.208 177.556 176.094 0.422 0.000 1.039 658 V CA 0.508 62.963 62.300 0.259 0.000 1.055 658 V CB 1.501 33.499 31.823 0.292 0.000 0.969 658 V HN 0.604 nan 8.190 nan 0.000 0.482 659 S N 4.216 120.100 115.700 0.306 0.000 2.617 659 S HA 0.221 4.691 4.470 -0.001 0.000 0.269 659 S C 0.771 175.557 174.600 0.309 0.000 1.292 659 S CA -0.274 58.119 58.200 0.322 0.000 1.010 659 S CB 0.549 63.869 63.200 0.200 0.000 0.944 659 S HN 0.626 nan 8.310 nan 0.000 0.536 660 Y N 1.261 121.675 120.300 0.190 0.000 2.207 660 Y HA -0.102 4.447 4.550 -0.001 0.000 0.287 660 Y C 2.244 178.120 175.900 -0.041 0.000 1.156 660 Y CA 2.164 60.236 58.100 -0.047 0.000 1.182 660 Y CB -0.462 38.051 38.460 0.089 0.000 0.979 660 Y HN 0.906 nan 8.280 nan 0.000 0.521 661 E N -0.358 119.845 120.200 0.005 0.000 2.072 661 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 661 E C 2.064 178.626 176.600 -0.064 0.000 0.985 661 E CA 1.201 57.561 56.400 -0.066 0.000 0.801 661 E CB -0.077 29.641 29.700 0.031 0.000 0.750 661 E HN 0.604 nan 8.360 nan 0.000 0.452 662 E N 0.055 120.261 120.200 0.011 0.000 2.058 662 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 662 E C 1.888 178.494 176.600 0.010 0.000 0.997 662 E CA 1.305 57.727 56.400 0.037 0.000 0.801 662 E CB -0.216 29.543 29.700 0.099 0.000 0.746 662 E HN 0.332 nan 8.360 nan 0.000 0.450 663 Y N 1.308 121.482 120.300 -0.210 0.000 2.181 663 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 663 Y C 1.877 177.611 175.900 -0.276 0.000 1.146 663 Y CA 1.286 59.220 58.100 -0.277 0.000 1.164 663 Y CB -0.154 37.782 38.460 -0.873 0.000 0.982 663 Y HN -0.050 nan 8.280 nan 0.000 0.515 664 L N -0.867 120.100 121.223 -0.427 0.000 2.083 664 L HA -0.294 4.046 4.340 -0.001 0.000 0.209 664 L C 2.514 179.221 176.870 -0.271 0.000 1.083 664 L CA 1.365 55.940 54.840 -0.442 0.000 0.752 664 L CB -0.809 41.041 42.059 -0.348 0.000 0.899 664 L HN 0.418 nan 8.230 nan 0.000 0.433 665 C N -0.751 118.449 119.300 -0.166 0.000 2.500 665 C HA -0.091 4.368 4.460 -0.001 0.000 0.279 665 C C 2.849 177.762 174.990 -0.127 0.000 1.288 665 C CA 0.329 59.300 59.018 -0.079 0.000 1.710 665 C CB -0.548 27.196 27.740 0.005 0.000 2.052 665 C HN 0.470 nan 8.230 nan 0.000 0.488 666 M N 0.880 120.393 119.600 -0.144 0.000 2.108 666 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 666 M C 2.287 178.360 176.300 -0.378 0.000 1.066 666 M CA 1.777 56.947 55.300 -0.216 0.000 1.107 666 M CB -0.620 31.905 32.600 -0.124 0.000 1.356 666 M HN 0.354 nan 8.290 nan 0.000 0.406 667 K N -0.162 120.003 120.400 -0.392 0.000 2.147 667 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 667 K C 1.735 178.233 176.600 -0.169 0.000 1.049 667 K CA 1.616 57.670 56.287 -0.390 0.000 0.936 667 K CB 0.024 32.201 32.500 -0.539 0.000 0.722 667 K HN 0.278 nan 8.250 nan 0.000 0.446 668 T N 1.331 115.805 114.554 -0.132 0.000 2.812 668 T HA -0.061 4.288 4.350 -0.001 0.000 0.264 668 T C 1.685 176.275 174.700 -0.182 0.000 1.042 668 T CA 0.963 62.969 62.100 -0.156 0.000 1.140 668 T CB -0.064 68.487 68.868 -0.529 0.000 0.870 668 T HN 0.146 nan 8.240 nan 0.000 0.445 669 L N 0.400 121.532 121.223 -0.152 0.000 2.131 669 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 669 L C 2.303 179.138 176.870 -0.059 0.000 1.092 669 L CA 0.536 55.339 54.840 -0.062 0.000 0.759 669 L CB -0.466 41.589 42.059 -0.007 0.000 0.903 669 L HN 0.208 nan 8.230 nan 0.000 0.435 670 L N -0.570 120.563 121.223 -0.151 0.000 2.131 670 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 670 L C 2.283 179.142 176.870 -0.018 0.000 1.092 670 L CA 1.476 56.221 54.840 -0.160 0.000 0.759 670 L CB -0.798 41.076 42.059 -0.307 0.000 0.903 670 L HN 0.201 nan 8.230 nan 0.000 0.435 671 L N -0.933 120.309 121.223 0.031 0.000 2.141 671 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 671 L C 1.543 178.529 176.870 0.193 0.000 1.094 671 L CA 1.659 56.567 54.840 0.113 0.000 0.763 671 L CB -0.254 41.840 42.059 0.058 0.000 0.908 671 L HN 0.207 nan 8.230 nan 0.000 0.437 672 L N -0.601 120.723 121.223 0.167 0.000 2.848 672 L HA 0.234 4.574 4.340 -0.001 0.000 0.240 672 L C 1.467 178.536 176.870 0.331 0.000 1.232 672 L CA 0.492 55.523 54.840 0.318 0.000 1.031 672 L CB -0.511 41.579 42.059 0.051 0.000 1.338 672 L HN 0.304 nan 8.230 nan 0.000 0.509 673 S N -2.604 113.232 115.700 0.226 0.000 2.556 673 S HA 0.206 4.676 4.470 -0.001 0.000 0.216 673 S C 0.535 175.301 174.600 0.276 0.000 0.970 673 S CA -0.412 57.907 58.200 0.199 0.000 0.912 673 S CB 0.263 63.486 63.200 0.038 0.000 0.790 673 S HN 0.193 nan 8.310 nan 0.000 0.504 674 S N 1.238 117.082 115.700 0.242 0.000 2.689 674 S HA 0.562 5.032 4.470 -0.001 0.000 0.274 674 S C -0.568 174.104 174.600 0.119 0.000 1.176 674 S CA -0.700 57.567 58.200 0.112 0.000 1.014 674 S CB 1.689 64.919 63.200 0.051 0.000 1.071 674 S HN 0.593 nan 8.310 nan 0.000 0.478 675 V N 0.912 120.812 119.914 -0.025 0.000 3.096 675 V HA 0.835 4.955 4.120 -0.001 0.000 0.319 675 V C -3.101 172.978 176.094 -0.025 0.000 1.103 675 V CA -3.165 59.104 62.300 -0.051 0.000 1.016 675 V CB 1.166 32.834 31.823 -0.258 0.000 1.090 675 V HN 0.481 nan 8.190 nan 0.000 0.449 676 P HA 0.245 nan 4.420 nan 0.000 0.275 676 P C 0.558 177.825 177.300 -0.054 0.000 1.227 676 P CA -0.378 62.755 63.100 0.054 0.000 0.781 676 P CB 0.801 32.567 31.700 0.110 0.000 0.906 677 K N 3.123 123.474 120.400 -0.081 0.000 2.077 677 K HA -0.216 4.104 4.320 -0.001 0.000 0.213 677 K C 0.380 176.944 176.600 -0.059 0.000 1.051 677 K CA 1.977 58.215 56.287 -0.083 0.000 0.929 677 K CB -0.341 32.112 32.500 -0.079 0.000 0.715 677 K HN 0.557 nan 8.250 nan 0.000 0.451 678 D N 0.272 120.647 120.400 -0.042 0.000 3.134 678 D HA 0.150 4.789 4.640 -0.001 0.000 0.248 678 D C 0.718 176.995 176.300 -0.039 0.000 1.273 678 D CA 0.414 54.393 54.000 -0.035 0.000 0.904 678 D CB -0.384 40.402 40.800 -0.024 0.000 1.089 678 D HN 0.462 nan 8.370 nan 0.000 0.478 679 G N 0.523 109.289 108.800 -0.055 0.000 2.625 679 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.311 679 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.311 679 G C -0.352 174.499 174.900 -0.083 0.000 1.324 679 G CA 0.074 45.128 45.100 -0.075 0.000 0.918 679 G HN 0.460 nan 8.290 nan 0.000 0.556 680 L N -1.358 119.803 121.223 -0.103 0.000 2.260 680 L HA 0.589 4.929 4.340 -0.001 0.000 0.265 680 L C 1.123 177.969 176.870 -0.041 0.000 1.015 680 L CA -0.977 53.807 54.840 -0.094 0.000 0.826 680 L CB 1.739 43.695 42.059 -0.173 0.000 1.373 680 L HN 0.604 nan 8.230 nan 0.000 0.450 681 K N -0.605 119.790 120.400 -0.008 0.000 2.446 681 K HA 0.245 4.564 4.320 -0.001 0.000 0.203 681 K C -0.002 176.592 176.600 -0.009 0.000 1.027 681 K CA 0.078 56.367 56.287 0.004 0.000 1.166 681 K CB 0.419 32.963 32.500 0.074 0.000 0.869 681 K HN 0.388 nan 8.250 nan 0.000 0.504 682 S N -0.086 115.617 115.700 0.004 0.000 3.088 682 S HA -0.002 4.468 4.470 -0.001 0.000 0.249 682 S C 0.709 175.346 174.600 0.062 0.000 0.877 682 S CA -0.353 57.862 58.200 0.025 0.000 1.184 682 S CB 0.385 63.612 63.200 0.046 0.000 1.170 682 S HN 0.116 nan 8.310 nan 0.000 0.603 683 Q N 2.988 122.808 119.800 0.033 0.000 2.105 683 Q HA -0.286 4.053 4.340 -0.001 0.000 0.217 683 Q C 1.501 177.577 176.000 0.126 0.000 1.029 683 Q CA 2.710 58.550 55.803 0.061 0.000 0.899 683 Q CB -0.379 28.368 28.738 0.015 0.000 1.000 683 Q HN 0.741 nan 8.270 nan 0.000 0.414 684 E N -0.274 119.969 120.200 0.071 0.000 2.033 684 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 684 E C 2.170 178.815 176.600 0.074 0.000 1.011 684 E CA 1.405 57.841 56.400 0.060 0.000 0.815 684 E CB -0.545 29.171 29.700 0.027 0.000 0.755 684 E HN 0.400 nan 8.360 nan 0.000 0.451 685 L N 0.251 121.517 121.223 0.071 0.000 2.079 685 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 685 L C 2.422 179.349 176.870 0.094 0.000 1.081 685 L CA 1.008 55.884 54.840 0.061 0.000 0.752 685 L CB -0.167 41.920 42.059 0.047 0.000 0.896 685 L HN 0.113 nan 8.230 nan 0.000 0.433 686 F N 1.029 120.984 119.950 0.008 0.000 2.075 686 F HA -0.300 4.227 4.527 -0.001 0.000 0.297 686 F C 2.203 178.024 175.800 0.036 0.000 1.113 686 F CA 2.094 60.112 58.000 0.030 0.000 1.218 686 F CB -0.334 38.683 39.000 0.027 0.000 0.984 686 F HN 0.178 nan 8.300 nan 0.000 0.472 687 D N 0.212 120.714 120.400 0.170 0.000 2.158 687 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 687 D C 2.153 178.425 176.300 -0.045 0.000 0.995 687 D CA 1.560 55.595 54.000 0.059 0.000 0.846 687 D CB -0.521 40.337 40.800 0.097 0.000 0.941 687 D HN 0.543 nan 8.370 nan 0.000 0.456 688 E N 0.064 120.243 120.200 -0.035 0.000 2.107 688 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 688 E C 2.309 178.850 176.600 -0.099 0.000 0.982 688 E CA 0.334 56.701 56.400 -0.055 0.000 0.809 688 E CB 0.073 29.752 29.700 -0.035 0.000 0.756 688 E HN 0.258 nan 8.360 nan 0.000 0.459 689 I N 0.403 120.903 120.570 -0.116 0.000 2.233 689 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 689 I C 2.845 178.911 176.117 -0.085 0.000 1.093 689 I CA 0.752 61.991 61.300 -0.102 0.000 1.380 689 I CB -0.310 37.669 38.000 -0.036 0.000 1.067 689 I HN 0.068 nan 8.210 nan 0.000 0.413 690 R N 1.045 121.406 120.500 -0.232 0.000 2.091 690 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 690 R C 2.344 178.627 176.300 -0.030 0.000 1.136 690 R CA 1.741 57.736 56.100 -0.176 0.000 0.959 690 R CB -0.146 29.937 30.300 -0.361 0.000 0.856 690 R HN 0.276 nan 8.270 nan 0.000 0.437 691 M N -0.628 118.935 119.600 -0.062 0.000 2.175 691 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 691 M C 2.103 178.362 176.300 -0.068 0.000 1.063 691 M CA 1.776 57.058 55.300 -0.030 0.000 1.119 691 M CB -0.091 32.486 32.600 -0.039 0.000 1.377 691 M HN 0.193 nan 8.290 nan 0.000 0.415 692 T N -0.323 114.138 114.554 -0.155 0.000 2.720 692 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 692 T C 1.371 175.870 174.700 -0.336 0.000 1.037 692 T CA 1.507 63.435 62.100 -0.287 0.000 1.144 692 T CB -0.340 68.257 68.868 -0.451 0.000 0.864 692 T HN 0.335 nan 8.240 nan 0.000 0.444 693 Y N 0.426 120.697 120.300 -0.049 0.000 2.457 693 Y HA 0.231 4.780 4.550 -0.001 0.000 0.292 693 Y C 2.077 177.972 175.900 -0.008 0.000 1.125 693 Y CA -0.245 57.833 58.100 -0.037 0.000 1.254 693 Y CB -0.447 37.983 38.460 -0.050 0.000 1.012 693 Y HN 0.232 nan 8.280 nan 0.000 0.555 694 I N -0.145 120.504 120.570 0.132 0.000 2.202 694 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 694 I C 2.085 178.230 176.117 0.046 0.000 1.091 694 I CA 1.380 62.771 61.300 0.152 0.000 1.368 694 I CB -0.289 37.841 38.000 0.216 0.000 1.058 694 I HN 0.122 nan 8.210 nan 0.000 0.410 695 K N 0.324 120.709 120.400 -0.025 0.000 2.148 695 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 695 K C 1.992 178.547 176.600 -0.074 0.000 1.050 695 K CA 1.114 57.347 56.287 -0.089 0.000 0.942 695 K CB -0.131 32.310 32.500 -0.098 0.000 0.724 695 K HN 0.100 nan 8.250 nan 0.000 0.446 696 E N 1.465 121.638 120.200 -0.045 0.000 2.153 696 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 696 E C 1.721 178.329 176.600 0.014 0.000 0.988 696 E CA 0.672 57.063 56.400 -0.016 0.000 0.811 696 E CB -0.093 29.621 29.700 0.024 0.000 0.746 696 E HN 0.147 nan 8.360 nan 0.000 0.466 697 L N -0.671 120.573 121.223 0.034 0.000 2.179 697 L HA 0.165 4.504 4.340 -0.001 0.000 0.208 697 L C 2.034 178.909 176.870 0.009 0.000 1.096 697 L CA 2.017 56.884 54.840 0.044 0.000 0.779 697 L CB -0.803 41.307 42.059 0.086 0.000 0.922 697 L HN 0.166 nan 8.230 nan 0.000 0.443 698 G N -0.341 108.411 108.800 -0.080 0.000 2.418 698 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 698 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 698 G C 1.663 176.505 174.900 -0.097 0.000 1.158 698 G CA 0.906 45.889 45.100 -0.194 0.000 0.771 698 G HN 0.414 nan 8.290 nan 0.000 0.545 699 K N 0.582 120.943 120.400 -0.065 0.000 2.032 699 K HA 0.009 4.328 4.320 -0.001 0.000 0.209 699 K C 2.882 179.479 176.600 -0.004 0.000 1.048 699 K CA 1.099 57.366 56.287 -0.033 0.000 0.927 699 K CB -0.274 32.209 32.500 -0.027 0.000 0.712 699 K HN 0.259 nan 8.250 nan 0.000 0.441 700 A N 1.026 123.851 122.820 0.009 0.000 2.070 700 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 700 A C 1.983 179.593 177.584 0.043 0.000 1.159 700 A CA 1.213 53.268 52.037 0.030 0.000 0.656 700 A CB -0.565 18.455 19.000 0.033 0.000 0.800 700 A HN 0.201 nan 8.150 nan 0.000 0.453 701 I N -1.151 119.440 120.570 0.036 0.000 2.339 701 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 701 I C 2.244 178.388 176.117 0.045 0.000 1.096 701 I CA 0.644 61.977 61.300 0.055 0.000 1.408 701 I CB -0.372 37.667 38.000 0.065 0.000 1.092 701 I HN 0.106 nan 8.210 nan 0.000 0.423 702 V N 1.372 121.298 119.914 0.021 0.000 2.380 702 V HA -0.325 3.795 4.120 -0.001 0.000 0.251 702 V C 2.460 178.572 176.094 0.030 0.000 1.063 702 V CA 1.925 64.238 62.300 0.022 0.000 1.055 702 V CB -0.724 31.099 31.823 0.002 0.000 0.657 702 V HN 0.384 nan 8.190 nan 0.000 0.455 703 K N -0.275 120.143 120.400 0.031 0.000 2.007 703 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 703 K C 1.360 177.988 176.600 0.046 0.000 1.047 703 K CA 0.394 56.703 56.287 0.037 0.000 0.937 703 K CB -0.108 32.414 32.500 0.038 0.000 0.718 703 K HN 0.268 nan 8.250 nan 0.000 0.438 704 R N 2.387 122.921 120.500 0.057 0.000 2.513 704 R HA -0.095 4.244 4.340 -0.001 0.000 0.333 704 R C -0.561 175.773 176.300 0.057 0.000 0.925 704 R CA 0.466 56.605 56.100 0.065 0.000 1.072 704 R CB -0.426 29.921 30.300 0.079 0.000 0.914 704 R HN 0.285 nan 8.270 nan 0.000 0.408 705 E N 1.478 121.708 120.200 0.050 0.000 4.619 705 E HA -0.263 4.086 4.350 -0.001 0.000 0.199 705 E C -0.239 176.386 176.600 0.042 0.000 1.490 705 E CA 0.555 56.981 56.400 0.044 0.000 2.467 705 E CB -1.012 28.715 29.700 0.045 0.000 2.095 705 E HN 0.749 nan 8.360 nan 0.000 0.456 706 G N 0.963 109.787 108.800 0.040 0.000 3.298 706 G HA2 0.426 4.386 3.960 -0.001 0.000 0.303 706 G HA3 0.426 4.386 3.960 -0.001 0.000 0.303 706 G C -0.956 173.968 174.900 0.039 0.000 1.668 706 G CA -0.146 44.977 45.100 0.038 0.000 0.733 706 G HN 0.405 nan 8.290 nan 0.000 0.453 707 N N -0.107 118.622 118.700 0.049 0.000 2.909 707 N HA 0.651 5.391 4.740 -0.001 0.000 0.326 707 N C 1.050 176.596 175.510 0.059 0.000 1.368 707 N CA -0.333 52.747 53.050 0.049 0.000 0.797 707 N CB 1.309 39.829 38.487 0.056 0.000 1.150 707 N HN 0.378 nan 8.380 nan 0.000 0.550 708 S N -1.469 114.270 115.700 0.065 0.000 3.050 708 S HA -0.011 4.459 4.470 -0.001 0.000 0.261 708 S C 1.489 176.147 174.600 0.098 0.000 1.057 708 S CA 0.073 58.321 58.200 0.080 0.000 1.012 708 S CB -0.383 62.844 63.200 0.045 0.000 0.919 708 S HN 0.469 nan 8.310 nan 0.000 0.429 709 S N 1.584 117.311 115.700 0.045 0.000 2.406 709 S HA 0.094 4.564 4.470 -0.001 0.000 0.224 709 S C 1.877 176.539 174.600 0.103 0.000 1.030 709 S CA 0.421 58.625 58.200 0.006 0.000 0.958 709 S CB -0.522 62.656 63.200 -0.037 0.000 0.811 709 S HN 0.264 nan 8.310 nan 0.000 0.489 710 Q N 1.797 121.660 119.800 0.106 0.000 2.224 710 Q HA 0.034 4.373 4.340 -0.001 0.000 0.203 710 Q C 1.792 177.906 176.000 0.189 0.000 0.970 710 Q CA 0.935 56.816 55.803 0.130 0.000 0.865 710 Q CB -0.664 28.129 28.738 0.093 0.000 0.922 710 Q HN 0.725 nan 8.270 nan 0.000 0.445 711 N N -0.698 118.125 118.700 0.205 0.000 2.104 711 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 711 N C 1.405 177.096 175.510 0.302 0.000 1.024 711 N CA 1.095 54.273 53.050 0.214 0.000 0.853 711 N CB -0.129 38.469 38.487 0.184 0.000 1.008 711 N HN 0.258 nan 8.380 nan 0.000 0.424 712 W N 1.607 122.974 121.300 0.111 0.000 2.380 712 W HA -0.112 4.547 4.660 -0.001 0.000 0.317 712 W C 2.777 179.425 176.519 0.215 0.000 1.196 712 W CA 0.815 58.260 57.345 0.166 0.000 1.307 712 W CB -0.913 28.611 29.460 0.106 0.000 1.157 712 W HN 0.086 nan 8.180 nan 0.000 0.483 713 Q N 0.737 120.779 119.800 0.403 0.000 2.096 713 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 713 Q C 2.210 178.376 176.000 0.277 0.000 0.982 713 Q CA 2.089 58.061 55.803 0.282 0.000 0.850 713 Q CB -0.439 28.400 28.738 0.169 0.000 0.901 713 Q HN 0.050 nan 8.270 nan 0.000 0.422 714 R N -0.700 119.946 120.500 0.243 0.000 2.083 714 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 714 R C 1.924 178.358 176.300 0.222 0.000 1.137 714 R CA 1.697 57.917 56.100 0.199 0.000 0.951 714 R CB -1.078 29.326 30.300 0.173 0.000 0.851 714 R HN 0.410 nan 8.270 nan 0.000 0.434 715 F N -0.244 119.755 119.950 0.083 0.000 2.234 715 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 715 F C 1.748 177.570 175.800 0.037 0.000 1.087 715 F CA 1.100 59.103 58.000 0.006 0.000 1.340 715 F CB -0.590 38.377 39.000 -0.055 0.000 1.031 715 F HN 0.136 nan 8.300 nan 0.000 0.500 716 Y N 0.945 121.245 120.300 -0.000 0.000 2.200 716 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 716 Y C 2.508 178.376 175.900 -0.052 0.000 1.137 716 Y CA 2.102 60.189 58.100 -0.021 0.000 1.163 716 Y CB -0.514 37.997 38.460 0.085 0.000 0.988 716 Y HN 0.140 nan 8.280 nan 0.000 0.518 717 Q N -0.286 119.571 119.800 0.095 0.000 2.079 717 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 717 Q C 2.264 178.225 176.000 -0.066 0.000 0.974 717 Q CA 1.818 57.635 55.803 0.023 0.000 0.840 717 Q CB -0.181 28.610 28.738 0.087 0.000 0.898 717 Q HN 0.501 nan 8.270 nan 0.000 0.430 718 L N 0.308 121.477 121.223 -0.090 0.000 2.109 718 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 718 L C 2.675 179.383 176.870 -0.270 0.000 1.086 718 L CA 1.509 56.277 54.840 -0.119 0.000 0.760 718 L CB -0.880 41.139 42.059 -0.066 0.000 0.910 718 L HN 0.379 nan 8.230 nan 0.000 0.437 719 T N -2.945 111.307 114.554 -0.502 0.000 2.915 719 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 719 T C 1.850 176.411 174.700 -0.231 0.000 1.071 719 T CA 0.941 62.609 62.100 -0.719 0.000 1.132 719 T CB -0.105 68.027 68.868 -1.227 0.000 0.878 719 T HN 0.015 nan 8.240 nan 0.000 0.479 720 K N 0.980 121.298 120.400 -0.136 0.000 2.025 720 K HA 0.233 4.552 4.320 -0.001 0.000 0.207 720 K C 2.135 178.728 176.600 -0.012 0.000 1.049 720 K CA 0.776 57.016 56.287 -0.079 0.000 0.933 720 K CB -0.829 31.533 32.500 -0.230 0.000 0.714 720 K HN 0.351 nan 8.250 nan 0.000 0.438 721 L N 0.355 121.560 121.223 -0.030 0.000 2.012 721 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 721 L C 2.011 178.887 176.870 0.010 0.000 1.073 721 L CA 1.394 56.250 54.840 0.026 0.000 0.748 721 L CB -0.243 41.841 42.059 0.041 0.000 0.891 721 L HN 0.252 nan 8.230 nan 0.000 0.431 722 L N -0.456 120.723 121.223 -0.072 0.000 2.042 722 L HA -0.298 4.041 4.340 -0.001 0.000 0.210 722 L C 2.193 179.033 176.870 -0.050 0.000 1.076 722 L CA 1.491 56.257 54.840 -0.123 0.000 0.749 722 L CB -0.676 41.303 42.059 -0.134 0.000 0.893 722 L HN 0.320 nan 8.230 nan 0.000 0.432 723 D N -0.640 119.798 120.400 0.063 0.000 2.178 723 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 723 D C 2.358 178.731 176.300 0.122 0.000 0.980 723 D CA 1.546 55.633 54.000 0.145 0.000 0.842 723 D CB -0.013 40.909 40.800 0.203 0.000 0.948 723 D HN 0.334 nan 8.370 nan 0.000 0.472 724 S N -0.637 115.121 115.700 0.098 0.000 2.481 724 S HA -0.054 4.416 4.470 -0.001 0.000 0.231 724 S C 1.883 176.550 174.600 0.112 0.000 0.996 724 S CA 0.286 58.560 58.200 0.123 0.000 0.942 724 S CB -0.108 63.210 63.200 0.196 0.000 0.768 724 S HN 0.033 nan 8.310 nan 0.000 0.520 725 M N 1.616 121.242 119.600 0.043 0.000 2.159 725 M HA -0.064 4.416 4.480 -0.001 0.000 0.263 725 M C 1.898 178.176 176.300 -0.037 0.000 1.063 725 M CA 1.542 56.838 55.300 -0.007 0.000 1.110 725 M CB -1.531 30.983 32.600 -0.144 0.000 1.374 725 M HN 0.525 nan 8.290 nan 0.000 0.411 726 H N -0.243 118.831 119.070 0.007 0.000 2.387 726 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 726 H C 2.025 177.339 175.328 -0.023 0.000 1.099 726 H CA 1.765 57.808 56.048 -0.008 0.000 1.315 726 H CB 0.114 29.871 29.762 -0.009 0.000 1.380 726 H HN 0.501 nan 8.280 nan 0.000 0.513 727 E N -0.053 120.208 120.200 0.101 0.000 2.028 727 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 727 E C 2.495 179.066 176.600 -0.048 0.000 0.988 727 E CA 1.330 57.738 56.400 0.013 0.000 0.799 727 E CB -0.136 29.558 29.700 -0.008 0.000 0.755 727 E HN 0.361 nan 8.360 nan 0.000 0.447 728 V N 0.367 120.265 119.914 -0.026 0.000 2.407 728 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 728 V C 2.110 178.145 176.094 -0.099 0.000 1.055 728 V CA 1.590 63.864 62.300 -0.043 0.000 1.049 728 V CB -0.357 31.528 31.823 0.105 0.000 0.662 728 V HN 0.104 nan 8.190 nan 0.000 0.455 729 V N 0.857 120.728 119.914 -0.072 0.000 2.343 729 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 729 V C 2.674 178.657 176.094 -0.185 0.000 1.051 729 V CA 2.617 64.837 62.300 -0.134 0.000 1.036 729 V CB -0.830 30.939 31.823 -0.090 0.000 0.654 729 V HN 0.834 nan 8.190 nan 0.000 0.451 730 E N 0.425 120.554 120.200 -0.120 0.000 2.085 730 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 730 E C 2.055 178.520 176.600 -0.225 0.000 0.994 730 E CA 1.740 58.059 56.400 -0.135 0.000 0.801 730 E CB -0.126 29.537 29.700 -0.062 0.000 0.743 730 E HN 0.619 nan 8.360 nan 0.000 0.453 731 N N 0.382 118.912 118.700 -0.282 0.000 2.106 731 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 731 N C 2.027 177.361 175.510 -0.294 0.000 1.029 731 N CA 1.091 53.893 53.050 -0.413 0.000 0.848 731 N CB -0.236 37.708 38.487 -0.905 0.000 1.007 731 N HN 0.262 nan 8.380 nan 0.000 0.423 732 L N 0.312 121.392 121.223 -0.240 0.000 2.141 732 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 732 L C 2.036 178.803 176.870 -0.172 0.000 1.094 732 L CA 0.430 55.217 54.840 -0.089 0.000 0.763 732 L CB -0.253 41.738 42.059 -0.112 0.000 0.908 732 L HN 0.085 nan 8.230 nan 0.000 0.437 733 L N -0.016 120.982 121.223 -0.376 0.000 2.156 733 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 733 L C 2.285 178.754 176.870 -0.669 0.000 1.095 733 L CA 1.438 55.863 54.840 -0.692 0.000 0.770 733 L CB -0.957 40.566 42.059 -0.892 0.000 0.914 733 L HN 0.270 nan 8.230 nan 0.000 0.439 734 N N -1.218 117.245 118.700 -0.394 0.000 2.120 734 N HA -0.227 4.513 4.740 -0.001 0.000 0.188 734 N C 1.859 177.256 175.510 -0.187 0.000 1.024 734 N CA 1.459 54.339 53.050 -0.282 0.000 0.852 734 N CB -0.401 37.881 38.487 -0.342 0.000 1.003 734 N HN 0.332 nan 8.380 nan 0.000 0.424 735 Y N 0.600 120.869 120.300 -0.053 0.000 2.242 735 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 735 Y C 2.783 178.756 175.900 0.122 0.000 1.137 735 Y CA 0.441 58.573 58.100 0.053 0.000 1.181 735 Y CB -0.858 37.635 38.460 0.055 0.000 0.989 735 Y HN 0.146 nan 8.280 nan 0.000 0.527 736 C N -0.488 118.926 119.300 0.191 0.000 2.453 736 C HA -0.179 4.280 4.460 -0.001 0.000 0.277 736 C C 2.641 177.824 174.990 0.322 0.000 1.262 736 C CA 0.752 59.929 59.018 0.265 0.000 1.718 736 C CB -1.496 26.294 27.740 0.084 0.000 2.031 736 C HN 0.452 nan 8.230 nan 0.000 0.480 737 F N 1.191 121.210 119.950 0.115 0.000 2.128 737 F HA -0.036 4.490 4.527 -0.001 0.000 0.295 737 F C 2.554 178.427 175.800 0.122 0.000 1.100 737 F CA 1.596 59.646 58.000 0.083 0.000 1.260 737 F CB -1.673 37.340 39.000 0.022 0.000 1.009 737 F HN 0.391 nan 8.300 nan 0.000 0.476 738 Q N 0.033 120.012 119.800 0.297 0.000 2.077 738 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 738 Q C 1.932 178.067 176.000 0.225 0.000 0.989 738 Q CA 2.666 58.593 55.803 0.206 0.000 0.853 738 Q CB -0.386 28.439 28.738 0.146 0.000 0.907 738 Q HN 0.315 nan 8.270 nan 0.000 0.418 739 T N 0.456 115.192 114.554 0.303 0.000 2.821 739 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 739 T C 1.214 176.095 174.700 0.302 0.000 1.046 739 T CA 1.201 63.509 62.100 0.347 0.000 1.139 739 T CB -0.363 68.802 68.868 0.494 0.000 0.871 739 T HN 0.362 nan 8.240 nan 0.000 0.454 740 F N 1.320 121.288 119.950 0.031 0.000 2.186 740 F HA 0.121 4.647 4.527 -0.001 0.000 0.299 740 F C 1.637 177.372 175.800 -0.108 0.000 1.090 740 F CA 1.045 58.875 58.000 -0.283 0.000 1.307 740 F CB -0.178 38.510 39.000 -0.520 0.000 1.019 740 F HN 0.063 nan 8.300 nan 0.000 0.489 741 L N -0.735 120.481 121.223 -0.012 0.000 2.529 741 L HA 0.022 4.361 4.340 -0.001 0.000 0.223 741 L C 1.655 178.487 176.870 -0.062 0.000 1.113 741 L CA 0.435 55.233 54.840 -0.071 0.000 0.861 741 L CB -0.623 41.461 42.059 0.041 0.000 1.012 741 L HN 0.059 nan 8.230 nan 0.000 0.461 742 D N 0.980 121.368 120.400 -0.019 0.000 2.120 742 D HA -0.279 4.360 4.640 -0.001 0.000 0.191 742 D C 1.513 177.786 176.300 -0.045 0.000 0.994 742 D CA 1.605 55.600 54.000 -0.009 0.000 0.838 742 D CB 0.230 41.047 40.800 0.028 0.000 0.976 742 D HN -0.061 nan 8.370 nan 0.000 0.447 743 K N -1.852 118.509 120.400 -0.065 0.000 3.472 743 K HA -0.179 4.140 4.320 -0.001 0.000 0.315 743 K C 0.775 177.337 176.600 -0.063 0.000 1.320 743 K CA 1.564 57.806 56.287 -0.075 0.000 0.962 743 K CB -1.970 30.479 32.500 -0.085 0.000 1.251 743 K HN 0.313 nan 8.250 nan 0.000 0.443 744 T N -0.786 113.733 114.554 -0.059 0.000 2.990 744 T HA 0.244 4.593 4.350 -0.001 0.000 0.250 744 T C 1.286 175.921 174.700 -0.108 0.000 1.041 744 T CA 0.588 62.647 62.100 -0.067 0.000 1.010 744 T CB 0.026 68.866 68.868 -0.046 0.000 1.003 744 T HN 0.148 nan 8.240 nan 0.000 0.499 745 M N 0.214 119.751 119.600 -0.106 0.000 2.556 745 M HA 0.302 4.782 4.480 -0.001 0.000 0.259 745 M C 1.073 177.285 176.300 -0.147 0.000 1.175 745 M CA 0.524 55.718 55.300 -0.176 0.000 1.202 745 M CB -0.733 31.817 32.600 -0.084 0.000 1.298 745 M HN 0.206 nan 8.290 nan 0.000 0.492 746 S N 1.292 116.954 115.700 -0.065 0.000 3.866 746 S HA -0.116 4.354 4.470 -0.001 0.000 0.427 746 S C -0.384 174.226 174.600 0.017 0.000 0.891 746 S CA -0.091 58.088 58.200 -0.036 0.000 1.275 746 S CB -1.548 61.615 63.200 -0.062 0.000 0.872 746 S HN 0.359 nan 8.310 nan 0.000 0.562 747 I N 2.630 123.264 120.570 0.107 0.000 2.336 747 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 747 I C 0.743 177.008 176.117 0.247 0.000 0.991 747 I CA -0.624 60.782 61.300 0.176 0.000 1.227 747 I CB 1.340 39.503 38.000 0.271 0.000 1.366 747 I HN 0.437 nan 8.210 nan 0.000 0.466 748 E N 5.672 125.952 120.200 0.135 0.000 2.338 748 E HA 0.311 4.660 4.350 -0.001 0.000 0.272 748 E C -1.342 175.328 176.600 0.117 0.000 1.029 748 E CA 0.035 56.530 56.400 0.158 0.000 0.872 748 E CB 0.931 30.675 29.700 0.073 0.000 1.015 748 E HN 0.255 nan 8.360 nan 0.000 0.417 749 F N 3.108 123.146 119.950 0.146 0.000 2.540 749 F HA 0.309 4.835 4.527 -0.001 0.000 0.317 749 F C -1.863 174.014 175.800 0.128 0.000 1.104 749 F CA -2.488 55.621 58.000 0.183 0.000 0.913 749 F CB 1.372 40.586 39.000 0.356 0.000 1.170 749 F HN 0.300 nan 8.300 nan 0.000 0.450 750 P HA 0.046 nan 4.420 nan 0.000 0.271 750 P C 0.509 177.891 177.300 0.137 0.000 1.233 750 P CA -0.062 63.116 63.100 0.130 0.000 0.789 750 P CB 1.082 32.822 31.700 0.066 0.000 0.951 751 E N 0.702 120.957 120.200 0.092 0.000 2.033 751 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 751 E C 1.860 178.483 176.600 0.039 0.000 1.011 751 E CA 1.482 57.926 56.400 0.074 0.000 0.815 751 E CB -0.180 29.550 29.700 0.050 0.000 0.755 751 E HN 0.412 nan 8.360 nan 0.000 0.451 752 M N 0.121 119.725 119.600 0.007 0.000 2.099 752 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 752 M C 2.302 178.543 176.300 -0.098 0.000 1.067 752 M CA 1.096 56.373 55.300 -0.037 0.000 1.124 752 M CB -0.073 32.501 32.600 -0.042 0.000 1.353 752 M HN 0.247 nan 8.290 nan 0.000 0.410 753 L N 1.008 122.165 121.223 -0.111 0.000 2.042 753 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 753 L C 2.543 179.286 176.870 -0.212 0.000 1.076 753 L CA 2.283 56.985 54.840 -0.231 0.000 0.749 753 L CB -1.105 40.870 42.059 -0.141 0.000 0.893 753 L HN 0.386 nan 8.230 nan 0.000 0.432 754 A N -0.997 121.789 122.820 -0.056 0.000 1.908 754 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 754 A C 2.165 179.631 177.584 -0.197 0.000 1.181 754 A CA 1.949 53.923 52.037 -0.105 0.000 0.627 754 A CB -0.601 18.567 19.000 0.280 0.000 0.818 754 A HN 0.616 nan 8.150 nan 0.000 0.445 755 E N -0.320 119.826 120.200 -0.090 0.000 2.051 755 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 755 E C 1.925 178.453 176.600 -0.120 0.000 0.991 755 E CA 1.321 57.677 56.400 -0.074 0.000 0.799 755 E CB -0.330 29.344 29.700 -0.043 0.000 0.748 755 E HN 0.715 nan 8.360 nan 0.000 0.449 756 I N 1.032 121.502 120.570 -0.166 0.000 2.264 756 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 756 I C 2.361 178.425 176.117 -0.088 0.000 1.111 756 I CA 1.073 62.287 61.300 -0.143 0.000 1.382 756 I CB -0.325 37.505 38.000 -0.284 0.000 1.060 756 I HN 0.118 nan 8.210 nan 0.000 0.418 757 I N 0.741 121.182 120.570 -0.215 0.000 2.202 757 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 757 I C 2.768 178.714 176.117 -0.284 0.000 1.091 757 I CA 1.975 63.150 61.300 -0.208 0.000 1.368 757 I CB -0.758 36.876 38.000 -0.610 0.000 1.058 757 I HN 0.351 nan 8.210 nan 0.000 0.410 758 T N -1.396 112.968 114.554 -0.317 0.000 2.803 758 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 758 T C 1.753 176.404 174.700 -0.081 0.000 1.052 758 T CA 1.396 63.424 62.100 -0.121 0.000 1.136 758 T CB -0.515 68.364 68.868 0.018 0.000 0.864 758 T HN 0.298 nan 8.240 nan 0.000 0.467 759 N N 0.501 119.165 118.700 -0.060 0.000 2.300 759 N HA -0.052 4.688 4.740 -0.001 0.000 0.179 759 N C 1.898 177.431 175.510 0.038 0.000 1.016 759 N CA 0.787 53.830 53.050 -0.011 0.000 0.876 759 N CB 0.019 38.502 38.487 -0.007 0.000 0.979 759 N HN 0.407 nan 8.380 nan 0.000 0.432 760 Q N 0.350 120.195 119.800 0.075 0.000 2.339 760 Q HA 0.046 4.385 4.340 -0.001 0.000 0.205 760 Q C 1.943 178.013 176.000 0.116 0.000 0.925 760 Q CA -0.036 55.907 55.803 0.234 0.000 0.898 760 Q CB -0.115 28.906 28.738 0.471 0.000 1.013 760 Q HN 0.340 nan 8.270 nan 0.000 0.504 761 I N 2.677 123.081 120.570 -0.277 0.000 2.264 761 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 761 I C -0.935 175.068 176.117 -0.190 0.000 1.111 761 I CA 1.562 62.497 61.300 -0.609 0.000 1.382 761 I CB -0.938 36.553 38.000 -0.847 0.000 1.060 761 I HN 0.043 nan 8.210 nan 0.000 0.418 762 P HA -0.196 nan 4.420 nan 0.000 0.216 762 P C 1.229 178.547 177.300 0.029 0.000 1.153 762 P CA 1.816 64.903 63.100 -0.022 0.000 0.844 762 P CB -0.285 31.407 31.700 -0.015 0.000 0.787 763 K N -0.831 119.614 120.400 0.076 0.000 2.031 763 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 763 K C 2.309 178.944 176.600 0.059 0.000 1.049 763 K CA 1.125 57.462 56.287 0.083 0.000 0.939 763 K CB -1.370 31.220 32.500 0.149 0.000 0.717 763 K HN 0.048 nan 8.250 nan 0.000 0.438 764 Y N 2.837 123.176 120.300 0.065 0.000 2.446 764 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 764 Y C 2.398 178.322 175.900 0.040 0.000 1.159 764 Y CA 1.447 59.591 58.100 0.074 0.000 1.297 764 Y CB 0.029 38.625 38.460 0.226 0.000 0.974 764 Y HN 0.136 nan 8.280 nan 0.000 0.557 765 S N -0.359 115.421 115.700 0.134 0.000 2.324 765 S HA -0.115 4.354 4.470 -0.001 0.000 0.210 765 S C 1.480 176.090 174.600 0.018 0.000 1.027 765 S CA 0.854 59.099 58.200 0.076 0.000 0.945 765 S CB -0.521 62.710 63.200 0.051 0.000 0.908 765 S HN 0.434 nan 8.310 nan 0.000 0.496 766 N N 1.648 120.350 118.700 0.003 0.000 2.573 766 N HA -0.020 4.720 4.740 -0.001 0.000 0.196 766 N C 1.039 176.526 175.510 -0.038 0.000 1.064 766 N CA 1.011 54.052 53.050 -0.015 0.000 0.922 766 N CB -0.589 37.891 38.487 -0.012 0.000 0.947 766 N HN 0.630 nan 8.380 nan 0.000 0.450 767 G N -0.290 108.473 108.800 -0.062 0.000 2.182 767 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.248 767 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.248 767 G C 0.418 175.250 174.900 -0.114 0.000 1.042 767 G CA 0.204 45.247 45.100 -0.095 0.000 0.775 767 G HN 0.431 nan 8.290 nan 0.000 0.501 768 N N -0.397 118.231 118.700 -0.121 0.000 2.398 768 N HA 0.119 4.859 4.740 -0.001 0.000 0.188 768 N C 0.518 175.913 175.510 -0.192 0.000 1.122 768 N CA 0.188 53.175 53.050 -0.105 0.000 0.866 768 N CB 0.805 39.267 38.487 -0.042 0.000 0.970 768 N HN 0.385 nan 8.380 nan 0.000 0.462 769 I N 1.509 121.884 120.570 -0.325 0.000 2.336 769 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 769 I C 0.166 176.049 176.117 -0.389 0.000 0.991 769 I CA -0.463 60.510 61.300 -0.545 0.000 1.227 769 I CB 1.455 38.952 38.000 -0.839 0.000 1.366 769 I HN -0.156 nan 8.210 nan 0.000 0.466 770 K N 7.204 127.392 120.400 -0.354 0.000 2.274 770 K HA 0.405 4.724 4.320 -0.001 0.000 0.262 770 K C -0.812 175.626 176.600 -0.271 0.000 0.961 770 K CA -0.661 55.473 56.287 -0.256 0.000 0.833 770 K CB 1.184 33.578 32.500 -0.175 0.000 1.102 770 K HN 0.436 nan 8.250 nan 0.000 0.436 771 K N 5.220 125.430 120.400 -0.316 0.000 2.263 771 K HA 0.283 4.602 4.320 -0.001 0.000 0.272 771 K C -0.322 176.124 176.600 -0.257 0.000 1.033 771 K CA -0.536 55.484 56.287 -0.445 0.000 0.884 771 K CB 1.025 32.950 32.500 -0.958 0.000 1.107 771 K HN 0.460 nan 8.250 nan 0.000 0.460 772 L N 5.083 126.264 121.223 -0.069 0.000 2.410 772 L HA 0.232 4.571 4.340 -0.001 0.000 0.273 772 L C -0.139 176.697 176.870 -0.057 0.000 1.152 772 L CA -0.077 54.720 54.840 -0.072 0.000 0.855 772 L CB -0.087 41.946 42.059 -0.043 0.000 1.129 772 L HN 0.427 nan 8.230 nan 0.000 0.463 773 L N 2.843 123.969 121.223 -0.163 0.000 2.386 773 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 773 L C 0.124 176.821 176.870 -0.289 0.000 0.993 773 L CA -0.499 54.271 54.840 -0.117 0.000 0.819 773 L CB 2.141 44.177 42.059 -0.038 0.000 1.294 773 L HN 0.424 nan 8.230 nan 0.000 0.414 774 F N 0.187 120.006 119.950 -0.218 0.000 2.512 774 F HA 0.062 4.589 4.527 -0.001 0.000 0.296 774 F C 0.882 176.286 175.800 -0.660 0.000 1.110 774 F CA 0.477 58.191 58.000 -0.477 0.000 1.446 774 F CB 0.172 38.744 39.000 -0.713 0.000 1.092 774 F HN 0.373 nan 8.300 nan 0.000 0.554 775 H N 0.023 119.126 119.070 0.055 0.000 2.744 775 H HA 0.214 4.770 4.556 -0.001 0.000 0.339 775 H C 0.205 175.543 175.328 0.017 0.000 1.004 775 H CA -0.507 55.553 56.048 0.021 0.000 1.257 775 H CB 1.463 31.203 29.762 -0.037 0.000 1.552 775 H HN 0.059 nan 8.280 nan 0.000 0.522 776 Q N 0.765 120.638 119.800 0.121 0.000 2.482 776 Q HA 0.077 4.417 4.340 -0.001 0.000 0.209 776 Q C 0.658 176.707 176.000 0.081 0.000 0.961 776 Q CA 0.426 56.270 55.803 0.069 0.000 0.945 776 Q CB 0.218 28.983 28.738 0.045 0.000 1.012 776 Q HN 0.228 nan 8.270 nan 0.000 0.515 777 K N 0.000 120.474 120.400 0.123 0.000 2.780 777 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 777 K CA 0.000 56.343 56.287 0.093 0.000 0.838 777 K CB 0.000 32.556 32.500 0.093 0.000 1.064 777 K HN 0.000 nan 8.250 nan 0.000 0.543