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 1p93_1_C DATA FIRST_RESID 527 DATA SEQUENCE QLTPTLVSLL EVIEPEVLYA GYDSSVPDST WRIMTTLNML GGRQVIAAVK DATA SEQUENCE WAKAIPGFRN LHLDDQMTLL QYSWMSLMAF ALGWRSYRQS SANLLCFAPD DATA SEQUENCE LIINEQRMTL PDMYDQCKHM LYVSSELHRL QVSYEEYLCM KTLLLLSSVP DATA SEQUENCE KDGLKSQELF DEIRMTYIKE LGKAIVKRXX XSSQNWQRFY QLTKLLDSMH DATA SEQUENCE EVVENLLNYC FQTFLDKTMS IEFPEMLAEI ITNQIPKYSN GNIKKLLFHQ 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 527 Q HA 0.000 nan 4.340 nan 0.000 0.214 527 Q C 0.000 176.008 176.000 0.014 0.000 1.003 527 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 527 Q CB 0.000 28.748 28.738 0.018 0.000 1.108 528 L N -1.344 119.889 121.223 0.016 0.000 1.975 528 L HA -0.104 4.238 4.340 0.003 0.000 0.492 528 L C -0.042 176.837 176.870 0.014 0.000 0.724 528 L CA 1.868 56.718 54.840 0.015 0.000 3.076 528 L CB -2.053 40.014 42.059 0.013 0.000 0.784 528 L HN 1.050 nan 8.230 nan 0.000 0.730 529 T N 1.550 116.111 114.554 0.012 0.000 3.455 529 T HA 0.463 4.815 4.350 0.003 0.000 0.286 529 T C -1.510 173.198 174.700 0.012 0.000 1.157 529 T CA -1.097 61.010 62.100 0.010 0.000 1.090 529 T CB 0.060 68.932 68.868 0.007 0.000 1.112 529 T HN 0.325 nan 8.240 nan 0.000 0.779 530 P HA 0.008 nan 4.420 nan 0.000 0.257 530 P C 0.224 177.533 177.300 0.016 0.000 1.162 530 P CA 0.125 63.236 63.100 0.019 0.000 0.762 530 P CB 0.433 32.145 31.700 0.021 0.000 0.753 531 T N 2.806 117.372 114.554 0.020 0.000 2.652 531 T HA 0.010 4.362 4.350 0.003 0.000 0.319 531 T C 1.299 176.012 174.700 0.022 0.000 1.029 531 T CA -0.373 61.737 62.100 0.018 0.000 0.990 531 T CB 0.285 69.167 68.868 0.022 0.000 1.098 531 T HN 0.323 nan 8.240 nan 0.000 0.520 532 L N 0.765 122.003 121.223 0.025 0.000 2.477 532 L HA 0.175 4.517 4.340 0.003 0.000 0.220 532 L C 2.014 178.926 176.870 0.069 0.000 1.106 532 L CA 1.004 55.871 54.840 0.044 0.000 0.851 532 L CB -0.339 41.739 42.059 0.030 0.000 0.994 532 L HN 0.532 nan 8.230 nan 0.000 0.462 533 V N -1.232 118.712 119.914 0.051 0.000 2.346 533 V HA -0.139 3.983 4.120 0.003 0.000 0.244 533 V C 2.526 178.640 176.094 0.033 0.000 1.037 533 V CA 1.435 63.758 62.300 0.038 0.000 1.029 533 V CB -1.216 30.624 31.823 0.028 0.000 0.663 533 V HN 0.608 nan 8.190 nan 0.000 0.454 534 S N 0.370 116.095 115.700 0.042 0.000 2.440 534 S HA -0.166 4.306 4.470 0.003 0.000 0.238 534 S C 1.841 176.474 174.600 0.054 0.000 1.010 534 S CA 1.496 59.727 58.200 0.053 0.000 0.972 534 S CB -0.554 62.675 63.200 0.048 0.000 0.774 534 S HN 0.408 nan 8.310 nan 0.000 0.501 535 L N 1.327 122.577 121.223 0.045 0.000 1.971 535 L HA 0.131 4.473 4.340 0.003 0.000 0.208 535 L C 2.493 179.391 176.870 0.046 0.000 1.083 535 L CA 1.454 56.319 54.840 0.043 0.000 0.753 535 L CB -0.575 41.507 42.059 0.038 0.000 0.893 535 L HN 0.263 nan 8.230 nan 0.000 0.436 536 L N -0.290 120.953 121.223 0.033 0.000 2.123 536 L HA -0.335 4.007 4.340 0.003 0.000 0.217 536 L C 2.536 179.438 176.870 0.053 0.000 1.081 536 L CA 2.017 56.873 54.840 0.027 0.000 0.772 536 L CB -0.827 41.213 42.059 -0.032 0.000 0.890 536 L HN 0.528 nan 8.230 nan 0.000 0.437 537 E N 0.631 120.854 120.200 0.039 0.000 2.047 537 E HA -0.190 4.162 4.350 0.003 0.000 0.191 537 E C 2.026 178.719 176.600 0.154 0.000 0.987 537 E CA 1.888 58.344 56.400 0.093 0.000 0.799 537 E CB -0.043 29.734 29.700 0.129 0.000 0.752 537 E HN 0.398 nan 8.360 nan 0.000 0.449 538 V N 0.087 120.073 119.914 0.119 0.000 3.306 538 V HA 0.003 4.125 4.120 0.003 0.000 0.264 538 V C 2.139 178.305 176.094 0.120 0.000 1.149 538 V CA 1.076 63.444 62.300 0.113 0.000 1.143 538 V CB -0.806 31.067 31.823 0.084 0.000 0.767 538 V HN 0.524 nan 8.190 nan 0.000 0.476 539 I N -1.650 119.001 120.570 0.136 0.000 3.603 539 I HA 0.317 4.489 4.170 0.003 0.000 0.297 539 I C 1.030 177.334 176.117 0.311 0.000 1.269 539 I CA 0.103 61.508 61.300 0.176 0.000 1.361 539 I CB -0.181 37.877 38.000 0.096 0.000 1.063 539 I HN 0.214 nan 8.210 nan 0.000 0.448 540 E N 4.874 125.222 120.200 0.246 0.000 2.498 540 E HA 0.132 4.484 4.350 0.003 0.000 0.252 540 E C -2.051 174.629 176.600 0.133 0.000 1.025 540 E CA -1.983 54.525 56.400 0.180 0.000 0.938 540 E CB 0.155 29.969 29.700 0.190 0.000 0.947 540 E HN 0.327 nan 8.360 nan 0.000 0.478 541 P HA 0.032 nan 4.420 nan 0.000 0.271 541 P C -0.617 176.716 177.300 0.055 0.000 1.218 541 P CA -0.012 63.119 63.100 0.053 0.000 0.780 541 P CB 0.726 32.424 31.700 -0.004 0.000 0.901 542 E N 0.263 120.507 120.200 0.074 0.000 2.392 542 E HA 0.200 4.552 4.350 0.003 0.000 0.259 542 E C 0.167 176.808 176.600 0.068 0.000 1.108 542 E CA -0.858 55.590 56.400 0.079 0.000 0.916 542 E CB 0.743 30.497 29.700 0.090 0.000 0.989 542 E HN 0.351 nan 8.360 nan 0.000 0.432 543 V N 0.632 120.581 119.914 0.058 0.000 2.775 543 V HA 0.295 4.417 4.120 0.003 0.000 0.299 543 V C -0.059 176.066 176.094 0.051 0.000 1.062 543 V CA -0.543 61.767 62.300 0.016 0.000 1.063 543 V CB 0.261 32.047 31.823 -0.062 0.000 0.994 543 V HN 0.428 nan 8.190 nan 0.000 0.483 544 L N 3.711 124.952 121.223 0.031 0.000 2.358 544 L HA 0.578 4.920 4.340 0.003 0.000 0.268 544 L C -0.556 176.319 176.870 0.008 0.000 1.032 544 L CA -0.726 54.194 54.840 0.133 0.000 0.805 544 L CB 1.294 43.420 42.059 0.113 0.000 1.253 544 L HN 0.655 nan 8.230 nan 0.000 0.452 545 Y N -0.842 119.479 120.300 0.036 0.000 2.419 545 Y HA 0.341 4.893 4.550 0.003 0.000 0.328 545 Y C 1.023 176.947 175.900 0.039 0.000 1.162 545 Y CA -0.618 57.504 58.100 0.037 0.000 1.174 545 Y CB 1.792 40.270 38.460 0.031 0.000 1.228 545 Y HN 0.676 nan 8.280 nan 0.000 0.473 546 A N 1.702 124.604 122.820 0.136 0.000 1.930 546 A HA 0.159 4.481 4.320 0.003 0.000 0.217 546 A C 1.845 179.495 177.584 0.109 0.000 1.175 546 A CA 1.300 53.387 52.037 0.084 0.000 0.627 546 A CB -1.254 17.760 19.000 0.023 0.000 0.815 546 A HN 1.534 nan 8.150 nan 0.000 0.443 547 G N -2.391 106.498 108.800 0.147 0.000 2.160 547 G HA2 -0.319 3.643 3.960 0.003 0.000 0.244 547 G HA3 -0.319 3.643 3.960 0.003 0.000 0.244 547 G C 0.069 175.059 174.900 0.150 0.000 1.022 547 G CA 0.299 45.473 45.100 0.123 0.000 0.741 547 G HN 0.776 nan 8.290 nan 0.000 0.508 548 Y N -0.167 120.131 120.300 -0.003 0.000 2.335 548 Y HA 0.339 4.891 4.550 0.003 0.000 0.348 548 Y C 1.291 177.170 175.900 -0.035 0.000 1.280 548 Y CA 0.377 58.456 58.100 -0.036 0.000 1.504 548 Y CB 0.818 39.249 38.460 -0.049 0.000 1.366 548 Y HN 0.120 nan 8.280 nan 0.000 0.621 549 D N 0.379 120.463 120.400 -0.526 0.000 2.463 549 D HA 0.053 4.695 4.640 0.003 0.000 0.224 549 D C 1.323 177.282 176.300 -0.568 0.000 1.174 549 D CA 0.781 54.514 54.000 -0.445 0.000 0.829 549 D CB 0.019 40.621 40.800 -0.331 0.000 0.993 549 D HN 0.654 nan 8.370 nan 0.000 0.497 550 S N -0.668 114.611 115.700 -0.701 0.000 2.771 550 S HA -0.479 3.993 4.470 0.003 0.000 0.374 550 S C 2.072 176.497 174.600 -0.293 0.000 1.400 550 S CA 2.728 60.695 58.200 -0.387 0.000 1.245 550 S CB -1.920 61.212 63.200 -0.112 0.000 1.345 550 S HN 0.479 nan 8.310 nan 0.000 0.463 551 S N 2.952 118.524 115.700 -0.213 0.000 2.427 551 S HA -0.202 4.270 4.470 0.003 0.000 0.261 551 S C 1.192 175.700 174.600 -0.153 0.000 1.091 551 S CA 1.489 59.600 58.200 -0.149 0.000 1.251 551 S CB -1.790 61.335 63.200 -0.126 0.000 1.160 551 S HN 1.205 nan 8.310 nan 0.000 0.436 552 V N 5.208 125.005 119.914 -0.194 0.000 2.557 552 V HA 0.145 4.267 4.120 0.003 0.000 0.301 552 V C -1.826 174.178 176.094 -0.150 0.000 1.026 552 V CA -1.088 61.116 62.300 -0.160 0.000 1.137 552 V CB -0.275 31.439 31.823 -0.181 0.000 0.917 552 V HN 0.357 nan 8.190 nan 0.000 0.484 553 P HA -0.065 nan 4.420 nan 0.000 0.269 553 P C -0.599 176.669 177.300 -0.053 0.000 1.185 553 P CA 0.228 63.294 63.100 -0.058 0.000 0.769 553 P CB 0.291 31.969 31.700 -0.037 0.000 0.809 554 D N 0.395 120.789 120.400 -0.009 0.000 2.390 554 D HA 0.249 4.891 4.640 0.003 0.000 0.249 554 D C 0.259 176.550 176.300 -0.016 0.000 1.144 554 D CA 0.565 54.584 54.000 0.032 0.000 0.880 554 D CB 0.253 41.087 40.800 0.057 0.000 1.182 554 D HN 0.052 nan 8.370 nan 0.000 0.451 555 S N 0.852 116.515 115.700 -0.062 0.000 2.568 555 S HA 0.334 4.806 4.470 0.003 0.000 0.302 555 S C 1.082 175.615 174.600 -0.111 0.000 1.082 555 S CA -0.673 57.453 58.200 -0.124 0.000 1.009 555 S CB 1.427 64.421 63.200 -0.344 0.000 1.069 555 S HN 0.341 nan 8.310 nan 0.000 0.500 556 T N 2.940 117.484 114.554 -0.017 0.000 2.951 556 T HA -0.023 4.329 4.350 0.003 0.000 0.268 556 T C 1.368 176.102 174.700 0.057 0.000 1.073 556 T CA 1.277 63.391 62.100 0.024 0.000 1.134 556 T CB -0.220 68.703 68.868 0.092 0.000 0.884 556 T HN 0.863 nan 8.240 nan 0.000 0.479 557 W N 1.243 122.541 121.300 -0.002 0.000 2.762 557 W HA 0.287 4.950 4.660 0.003 0.000 0.265 557 W C 1.790 178.298 176.519 -0.018 0.000 1.263 557 W CA -0.348 56.990 57.345 -0.012 0.000 1.411 557 W CB -0.581 28.885 29.460 0.009 0.000 1.065 557 W HN 0.080 nan 8.180 nan 0.000 0.609 558 R N 1.156 121.147 120.500 -0.849 0.000 2.096 558 R HA -0.103 4.239 4.340 0.003 0.000 0.235 558 R C 2.215 178.334 176.300 -0.301 0.000 1.127 558 R CA 2.053 57.672 56.100 -0.800 0.000 0.968 558 R CB -0.373 29.544 30.300 -0.639 0.000 0.861 558 R HN 0.185 nan 8.270 nan 0.000 0.440 559 I N 0.212 120.592 120.570 -0.317 0.000 2.094 559 I HA -0.306 3.866 4.170 0.003 0.000 0.234 559 I C 2.250 178.156 176.117 -0.350 0.000 1.063 559 I CA 0.994 62.015 61.300 -0.464 0.000 1.328 559 I CB -0.229 37.537 38.000 -0.390 0.000 1.058 559 I HN 0.177 nan 8.210 nan 0.000 0.400 560 M N 0.185 119.651 119.600 -0.223 0.000 2.116 560 M HA -0.240 4.242 4.480 0.003 0.000 0.255 560 M C 2.364 178.561 176.300 -0.171 0.000 1.075 560 M CA 2.086 57.280 55.300 -0.177 0.000 1.087 560 M CB -1.899 30.669 32.600 -0.054 0.000 1.340 560 M HN 0.322 nan 8.290 nan 0.000 0.402 561 T N 0.368 114.870 114.554 -0.086 0.000 2.674 561 T HA -0.115 4.237 4.350 0.003 0.000 0.265 561 T C 1.805 176.444 174.700 -0.102 0.000 1.039 561 T CA 2.126 64.188 62.100 -0.063 0.000 1.150 561 T CB -0.575 68.367 68.868 0.123 0.000 0.864 561 T HN 0.439 nan 8.240 nan 0.000 0.427 562 T N 2.910 117.394 114.554 -0.117 0.000 2.685 562 T HA -0.087 4.265 4.350 0.003 0.000 0.268 562 T C 1.939 176.564 174.700 -0.126 0.000 1.034 562 T CA 1.103 63.136 62.100 -0.110 0.000 1.149 562 T CB -0.609 68.136 68.868 -0.205 0.000 0.860 562 T HN 0.282 nan 8.240 nan 0.000 0.449 563 L N 0.883 121.986 121.223 -0.200 0.000 2.141 563 L HA -0.046 4.296 4.340 0.003 0.000 0.209 563 L C 2.496 179.319 176.870 -0.078 0.000 1.094 563 L CA 0.804 55.541 54.840 -0.172 0.000 0.763 563 L CB -0.578 41.298 42.059 -0.304 0.000 0.908 563 L HN 0.229 nan 8.230 nan 0.000 0.437 564 N N -0.320 118.305 118.700 -0.124 0.000 2.331 564 N HA -0.109 4.633 4.740 0.003 0.000 0.180 564 N C 1.762 177.264 175.510 -0.014 0.000 1.019 564 N CA 1.179 54.164 53.050 -0.107 0.000 0.881 564 N CB -0.036 38.232 38.487 -0.365 0.000 0.972 564 N HN 0.223 nan 8.380 nan 0.000 0.435 565 M N 0.395 119.986 119.600 -0.016 0.000 2.160 565 M HA 0.014 4.496 4.480 0.003 0.000 0.264 565 M C 1.993 178.315 176.300 0.036 0.000 1.073 565 M CA 0.680 55.994 55.300 0.023 0.000 1.142 565 M CB -0.921 31.694 32.600 0.024 0.000 1.358 565 M HN 0.055 nan 8.290 nan 0.000 0.422 566 L N 0.066 121.305 121.223 0.026 0.000 1.970 566 L HA -0.019 4.323 4.340 0.003 0.000 0.212 566 L C 2.185 179.098 176.870 0.072 0.000 1.071 566 L CA 2.350 57.219 54.840 0.049 0.000 0.751 566 L CB -1.502 40.580 42.059 0.039 0.000 0.889 566 L HN 0.364 nan 8.230 nan 0.000 0.432 567 G N -1.343 107.508 108.800 0.086 0.000 2.448 567 G HA2 -0.177 3.785 3.960 0.003 0.000 0.219 567 G HA3 -0.177 3.785 3.960 0.003 0.000 0.219 567 G C 1.458 176.427 174.900 0.115 0.000 1.127 567 G CA 0.568 45.748 45.100 0.134 0.000 0.766 567 G HN 0.644 nan 8.290 nan 0.000 0.552 568 G N 0.423 109.269 108.800 0.078 0.000 2.421 568 G HA2 -0.091 3.871 3.960 0.003 0.000 0.217 568 G HA3 -0.091 3.871 3.960 0.003 0.000 0.217 568 G C 1.943 176.867 174.900 0.041 0.000 1.143 568 G CA 0.503 45.632 45.100 0.048 0.000 0.784 568 G HN 0.455 nan 8.290 nan 0.000 0.541 569 R N -0.165 120.367 120.500 0.054 0.000 2.127 569 R HA 0.105 4.447 4.340 0.003 0.000 0.217 569 R C 2.689 179.024 176.300 0.057 0.000 1.074 569 R CA 0.782 56.914 56.100 0.053 0.000 0.991 569 R CB -0.180 30.156 30.300 0.059 0.000 0.895 569 R HN 0.366 nan 8.270 nan 0.000 0.450 570 Q N 0.190 120.030 119.800 0.067 0.000 2.119 570 Q HA -0.105 4.237 4.340 0.003 0.000 0.201 570 Q C 2.139 178.176 176.000 0.061 0.000 0.972 570 Q CA 1.244 57.084 55.803 0.062 0.000 0.847 570 Q CB 0.008 28.791 28.738 0.075 0.000 0.903 570 Q HN 0.151 nan 8.270 nan 0.000 0.433 571 V N 1.464 121.422 119.914 0.074 0.000 2.233 571 V HA -0.319 3.803 4.120 0.003 0.000 0.247 571 V C 2.192 178.321 176.094 0.059 0.000 1.050 571 V CA 1.937 64.278 62.300 0.069 0.000 1.010 571 V CB -0.533 31.287 31.823 -0.006 0.000 0.637 571 V HN 0.347 nan 8.190 nan 0.000 0.444 572 I N 0.506 121.100 120.570 0.040 0.000 2.087 572 I HA -0.332 3.840 4.170 0.003 0.000 0.240 572 I C 2.692 178.851 176.117 0.070 0.000 1.054 572 I CA 1.900 63.227 61.300 0.046 0.000 1.311 572 I CB -0.882 37.141 38.000 0.038 0.000 1.024 572 I HN 0.322 nan 8.210 nan 0.000 0.402 573 A N 0.731 123.592 122.820 0.068 0.000 1.997 573 A HA -0.220 4.102 4.320 0.003 0.000 0.221 573 A C 2.443 180.101 177.584 0.124 0.000 1.172 573 A CA 2.136 54.222 52.037 0.080 0.000 0.645 573 A CB -0.860 18.172 19.000 0.053 0.000 0.813 573 A HN 0.521 nan 8.150 nan 0.000 0.454 574 A N -1.004 121.882 122.820 0.110 0.000 2.119 574 A HA 0.238 4.560 4.320 0.003 0.000 0.216 574 A C 2.048 179.824 177.584 0.320 0.000 1.152 574 A CA 1.304 53.463 52.037 0.202 0.000 0.708 574 A CB -0.408 18.654 19.000 0.104 0.000 0.805 574 A HN 0.334 nan 8.150 nan 0.000 0.460 575 V N 0.124 120.138 119.914 0.167 0.000 2.300 575 V HA -0.179 3.943 4.120 0.003 0.000 0.241 575 V C 2.417 178.544 176.094 0.055 0.000 1.034 575 V CA 1.961 64.315 62.300 0.090 0.000 1.021 575 V CB -0.684 31.181 31.823 0.070 0.000 0.662 575 V HN 0.650 nan 8.190 nan 0.000 0.458 576 K N -0.898 119.554 120.400 0.086 0.000 2.089 576 K HA -0.310 4.012 4.320 0.003 0.000 0.210 576 K C 2.033 178.670 176.600 0.061 0.000 1.048 576 K CA 2.527 58.856 56.287 0.070 0.000 0.926 576 K CB -0.352 32.201 32.500 0.088 0.000 0.714 576 K HN 0.579 nan 8.250 nan 0.000 0.448 577 W N 0.995 122.247 121.300 -0.080 0.000 2.354 577 W HA -0.169 4.493 4.660 0.003 0.000 0.315 577 W C 2.046 178.433 176.519 -0.220 0.000 1.206 577 W CA 2.352 59.629 57.345 -0.113 0.000 1.290 577 W CB -0.730 28.673 29.460 -0.094 0.000 1.152 577 W HN 0.190 nan 8.180 nan 0.000 0.489 578 A N 1.090 123.665 122.820 -0.408 0.000 1.869 578 A HA -0.348 3.974 4.320 0.003 0.000 0.218 578 A C 1.930 178.832 177.584 -1.137 0.000 1.203 578 A CA 2.894 54.290 52.037 -1.069 0.000 0.638 578 A CB -1.081 17.407 19.000 -0.853 0.000 0.831 578 A HN 0.441 nan 8.150 nan 0.000 0.450 579 K N -0.336 119.756 120.400 -0.515 0.000 2.063 579 K HA -0.053 4.269 4.320 0.003 0.000 0.208 579 K C 1.948 178.478 176.600 -0.116 0.000 1.048 579 K CA 1.227 57.446 56.287 -0.114 0.000 0.928 579 K CB -0.382 32.127 32.500 0.014 0.000 0.713 579 K HN 0.458 nan 8.250 nan 0.000 0.442 580 A N 1.163 123.860 122.820 -0.206 0.000 2.248 580 A HA 0.013 4.335 4.320 0.003 0.000 0.210 580 A C 0.668 178.121 177.584 -0.218 0.000 1.174 580 A CA 0.381 52.323 52.037 -0.158 0.000 0.750 580 A CB -0.637 18.286 19.000 -0.129 0.000 0.780 580 A HN 0.163 nan 8.150 nan 0.000 0.478 581 I N 1.027 121.409 120.570 -0.314 0.000 2.371 581 I HA 0.189 4.361 4.170 0.003 0.000 0.290 581 I C -2.380 173.740 176.117 0.006 0.000 1.028 581 I CA -2.302 58.843 61.300 -0.257 0.000 1.345 581 I CB 1.312 39.026 38.000 -0.476 0.000 1.407 581 I HN -0.030 nan 8.210 nan 0.000 0.501 582 P HA -0.001 nan 4.420 nan 0.000 0.262 582 P C 0.847 178.204 177.300 0.094 0.000 1.182 582 P CA 0.799 63.938 63.100 0.064 0.000 0.761 582 P CB 0.572 32.302 31.700 0.050 0.000 0.795 583 G N 1.951 110.787 108.800 0.061 0.000 2.205 583 G HA2 -0.371 3.591 3.960 0.003 0.000 0.261 583 G HA3 -0.371 3.591 3.960 0.003 0.000 0.261 583 G C 0.737 175.668 174.900 0.050 0.000 0.980 583 G CA 0.259 45.383 45.100 0.039 0.000 0.632 583 G HN 0.498 nan 8.290 nan 0.000 0.533 584 F N 1.234 121.173 119.950 -0.018 0.000 2.104 584 F HA 0.240 4.769 4.527 0.003 0.000 0.288 584 F C 2.847 178.642 175.800 -0.009 0.000 1.107 584 F CA 1.918 59.904 58.000 -0.024 0.000 1.208 584 F CB -0.282 38.668 39.000 -0.084 0.000 1.033 584 F HN 0.063 nan 8.300 nan 0.000 0.478 585 R N 0.648 121.289 120.500 0.234 0.000 2.185 585 R HA -0.227 4.115 4.340 0.003 0.000 0.247 585 R C 1.827 178.138 176.300 0.019 0.000 1.159 585 R CA 1.808 57.990 56.100 0.137 0.000 0.988 585 R CB -1.025 29.343 30.300 0.113 0.000 0.871 585 R HN 0.552 nan 8.270 nan 0.000 0.458 586 N N 0.783 119.480 118.700 -0.005 0.000 2.039 586 N HA -0.098 4.644 4.740 0.003 0.000 0.193 586 N C 0.516 176.001 175.510 -0.042 0.000 1.044 586 N CA 0.348 53.386 53.050 -0.019 0.000 0.847 586 N CB -0.283 38.195 38.487 -0.015 0.000 1.030 586 N HN 0.019 nan 8.380 nan 0.000 0.422 587 L N 1.317 122.480 121.223 -0.100 0.000 2.552 587 L HA -0.170 4.172 4.340 0.003 0.000 0.315 587 L C 1.092 177.957 176.870 -0.010 0.000 1.301 587 L CA 0.369 55.156 54.840 -0.090 0.000 0.840 587 L CB -0.193 41.733 42.059 -0.221 0.000 1.067 587 L HN 0.455 nan 8.230 nan 0.000 0.558 588 H N 1.332 120.350 119.070 -0.086 0.000 2.848 588 H HA 0.003 4.561 4.556 0.003 0.000 0.341 588 H C 0.987 176.275 175.328 -0.067 0.000 1.060 588 H CA -0.485 55.527 56.048 -0.061 0.000 1.444 588 H CB 0.909 30.643 29.762 -0.046 0.000 1.446 588 H HN 0.597 nan 8.280 nan 0.000 0.583 589 L N 3.966 125.172 121.223 -0.028 0.000 2.197 589 L HA -0.203 4.139 4.340 0.003 0.000 0.215 589 L C 0.897 177.585 176.870 -0.302 0.000 1.095 589 L CA 1.593 56.343 54.840 -0.148 0.000 0.764 589 L CB -0.090 41.942 42.059 -0.044 0.000 0.897 589 L HN 0.745 nan 8.230 nan 0.000 0.436 590 D N -0.329 119.668 120.400 -0.672 0.000 2.325 590 D HA -0.027 4.615 4.640 0.003 0.000 0.234 590 D C 0.460 176.611 176.300 -0.249 0.000 1.122 590 D CA 0.372 54.110 54.000 -0.436 0.000 0.850 590 D CB 0.230 40.725 40.800 -0.509 0.000 0.921 590 D HN 0.572 nan 8.370 nan 0.000 0.513 591 D N -0.183 120.098 120.400 -0.198 0.000 2.932 591 D HA -0.040 4.602 4.640 0.003 0.000 0.294 591 D C 1.911 178.167 176.300 -0.074 0.000 1.119 591 D CA 0.106 54.040 54.000 -0.109 0.000 0.980 591 D CB -0.137 40.609 40.800 -0.090 0.000 1.361 591 D HN 0.104 nan 8.370 nan 0.000 0.466 592 Q N 0.831 120.536 119.800 -0.159 0.000 2.077 592 Q HA -0.137 4.205 4.340 0.003 0.000 0.206 592 Q C 2.217 178.298 176.000 0.135 0.000 0.989 592 Q CA 1.505 57.225 55.803 -0.139 0.000 0.853 592 Q CB -0.214 28.404 28.738 -0.200 0.000 0.907 592 Q HN 0.184 nan 8.270 nan 0.000 0.418 593 M N 0.863 120.489 119.600 0.044 0.000 2.213 593 M HA -0.149 4.333 4.480 0.003 0.000 0.263 593 M C 1.812 178.148 176.300 0.060 0.000 1.062 593 M CA 1.845 57.176 55.300 0.051 0.000 1.105 593 M CB 0.057 32.649 32.600 -0.013 0.000 1.385 593 M HN 0.339 nan 8.290 nan 0.000 0.417 594 T N -2.036 112.543 114.554 0.042 0.000 3.010 594 T HA 0.100 4.452 4.350 0.003 0.000 0.252 594 T C 1.737 176.517 174.700 0.133 0.000 1.047 594 T CA 0.378 62.515 62.100 0.062 0.000 1.140 594 T CB -0.672 68.201 68.868 0.008 0.000 0.885 594 T HN 0.393 nan 8.240 nan 0.000 0.464 595 L N 0.690 122.003 121.223 0.151 0.000 2.043 595 L HA -0.074 4.268 4.340 0.003 0.000 0.212 595 L C 2.648 179.697 176.870 0.299 0.000 1.075 595 L CA 1.460 56.442 54.840 0.237 0.000 0.752 595 L CB -0.589 41.648 42.059 0.297 0.000 0.891 595 L HN 0.286 nan 8.230 nan 0.000 0.432 596 L N -1.273 120.123 121.223 0.288 0.000 2.056 596 L HA -0.222 4.120 4.340 0.003 0.000 0.207 596 L C 2.615 179.678 176.870 0.321 0.000 1.078 596 L CA 1.110 56.126 54.840 0.294 0.000 0.749 596 L CB -0.689 41.515 42.059 0.242 0.000 0.901 596 L HN 0.328 nan 8.230 nan 0.000 0.433 597 Q N -0.832 119.113 119.800 0.241 0.000 2.173 597 Q HA -0.283 4.059 4.340 0.003 0.000 0.208 597 Q C 1.985 178.224 176.000 0.399 0.000 0.989 597 Q CA 2.363 58.304 55.803 0.229 0.000 0.872 597 Q CB -0.304 28.508 28.738 0.124 0.000 0.909 597 Q HN 0.559 nan 8.270 nan 0.000 0.420 598 Y N 0.654 121.101 120.300 0.243 0.000 2.222 598 Y HA -0.132 4.420 4.550 0.003 0.000 0.290 598 Y C 2.692 178.660 175.900 0.114 0.000 1.123 598 Y CA 1.244 59.452 58.100 0.180 0.000 1.120 598 Y CB -0.490 38.043 38.460 0.122 0.000 1.060 598 Y HN 0.120 nan 8.280 nan 0.000 0.508 599 S N 2.783 118.608 115.700 0.208 0.000 2.380 599 S HA -0.297 4.175 4.470 0.003 0.000 0.229 599 S C 2.126 176.670 174.600 -0.093 0.000 1.043 599 S CA 1.692 59.929 58.200 0.062 0.000 1.038 599 S CB -1.873 61.487 63.200 0.265 0.000 0.872 599 S HN 0.837 nan 8.310 nan 0.000 0.456 600 W N 1.547 122.842 121.300 -0.009 0.000 2.231 600 W HA -0.361 4.301 4.660 0.003 0.000 0.323 600 W C 1.855 178.353 176.519 -0.035 0.000 1.306 600 W CA 1.906 59.246 57.345 -0.008 0.000 1.323 600 W CB -1.347 28.113 29.460 -0.000 0.000 1.120 600 W HN 0.429 nan 8.180 nan 0.000 0.503 601 M N 1.808 120.656 119.600 -1.254 0.000 2.296 601 M HA -0.106 4.376 4.480 0.003 0.000 0.265 601 M C 2.548 178.569 176.300 -0.464 0.000 1.064 601 M CA 2.348 56.979 55.300 -1.115 0.000 1.109 601 M CB -0.766 31.023 32.600 -1.351 0.000 1.396 601 M HN 0.103 nan 8.290 nan 0.000 0.430 602 S N -0.394 115.086 115.700 -0.367 0.000 2.345 602 S HA -0.005 4.467 4.470 0.003 0.000 0.219 602 S C 1.785 176.339 174.600 -0.076 0.000 1.031 602 S CA 1.097 59.187 58.200 -0.184 0.000 0.984 602 S CB -0.289 62.819 63.200 -0.154 0.000 0.874 602 S HN 0.569 nan 8.310 nan 0.000 0.451 603 L N 1.241 122.432 121.223 -0.053 0.000 1.994 603 L HA -0.129 4.213 4.340 0.003 0.000 0.208 603 L C 2.856 179.760 176.870 0.056 0.000 1.071 603 L CA 1.095 55.931 54.840 -0.006 0.000 0.745 603 L CB -0.593 41.456 42.059 -0.016 0.000 0.892 603 L HN 0.333 nan 8.230 nan 0.000 0.431 604 M N -0.015 119.611 119.600 0.042 0.000 2.110 604 M HA -0.284 4.198 4.480 0.003 0.000 0.257 604 M C 2.627 178.968 176.300 0.069 0.000 1.071 604 M CA 2.354 57.696 55.300 0.069 0.000 1.096 604 M CB -1.474 31.194 32.600 0.113 0.000 1.300 604 M HN 0.364 nan 8.290 nan 0.000 0.411 605 A N -0.592 122.256 122.820 0.047 0.000 1.997 605 A HA -0.225 4.097 4.320 0.003 0.000 0.221 605 A C 2.086 179.765 177.584 0.158 0.000 1.172 605 A CA 1.692 53.768 52.037 0.066 0.000 0.645 605 A CB -0.993 18.036 19.000 0.048 0.000 0.813 605 A HN 0.418 nan 8.150 nan 0.000 0.454 606 F N 0.221 120.176 119.950 0.008 0.000 2.128 606 F HA 0.044 4.573 4.527 0.003 0.000 0.295 606 F C 2.690 178.598 175.800 0.181 0.000 1.100 606 F CA 0.638 58.683 58.000 0.076 0.000 1.260 606 F CB -0.775 38.234 39.000 0.015 0.000 1.009 606 F HN 0.256 nan 8.300 nan 0.000 0.476 607 A N 0.024 122.977 122.820 0.222 0.000 1.908 607 A HA -0.219 4.103 4.320 0.003 0.000 0.218 607 A C 2.144 179.781 177.584 0.088 0.000 1.181 607 A CA 1.855 54.002 52.037 0.183 0.000 0.627 607 A CB -1.323 17.726 19.000 0.082 0.000 0.818 607 A HN 0.421 nan 8.150 nan 0.000 0.445 608 L N 0.149 121.376 121.223 0.006 0.000 2.012 608 L HA -0.097 4.245 4.340 0.003 0.000 0.210 608 L C 2.432 179.225 176.870 -0.129 0.000 1.073 608 L CA 2.542 57.303 54.840 -0.131 0.000 0.748 608 L CB -1.184 40.751 42.059 -0.208 0.000 0.891 608 L HN 0.313 nan 8.230 nan 0.000 0.431 609 G N -1.385 107.373 108.800 -0.069 0.000 2.432 609 G HA2 -0.310 3.652 3.960 0.003 0.000 0.219 609 G HA3 -0.310 3.652 3.960 0.003 0.000 0.219 609 G C 1.481 176.364 174.900 -0.028 0.000 1.135 609 G CA 0.637 45.692 45.100 -0.076 0.000 0.767 609 G HN 0.628 nan 8.290 nan 0.000 0.550 610 W N 1.523 122.669 121.300 -0.258 0.000 2.380 610 W HA -0.081 4.580 4.660 0.002 0.000 0.317 610 W C 2.700 179.103 176.519 -0.192 0.000 1.196 610 W CA 1.181 58.361 57.345 -0.275 0.000 1.307 610 W CB -0.094 28.996 29.460 -0.618 0.000 1.157 610 W HN 0.155 nan 8.180 nan 0.000 0.483 611 R N 0.256 120.696 120.500 -0.101 0.000 2.096 611 R HA -0.168 4.174 4.340 0.003 0.000 0.240 611 R C 2.320 178.465 176.300 -0.258 0.000 1.139 611 R CA 2.129 58.102 56.100 -0.212 0.000 0.952 611 R CB -0.966 29.259 30.300 -0.126 0.000 0.854 611 R HN 0.095 nan 8.270 nan 0.000 0.436 612 S N 0.249 115.826 115.700 -0.204 0.000 2.399 612 S HA -0.166 4.306 4.470 0.003 0.000 0.231 612 S C 1.580 176.083 174.600 -0.161 0.000 1.022 612 S CA 1.081 59.171 58.200 -0.183 0.000 0.983 612 S CB -0.338 62.761 63.200 -0.168 0.000 0.803 612 S HN 0.390 nan 8.310 nan 0.000 0.480 613 Y N 2.623 122.719 120.300 -0.341 0.000 2.263 613 Y HA 0.062 4.613 4.550 0.003 0.000 0.292 613 Y C 1.909 177.526 175.900 -0.472 0.000 1.130 613 Y CA 1.012 58.883 58.100 -0.382 0.000 1.179 613 Y CB -0.440 37.766 38.460 -0.424 0.000 0.998 613 Y HN -0.060 nan 8.280 nan 0.000 0.532 614 R N 0.812 120.833 120.500 -0.797 0.000 2.316 614 R HA -0.133 4.209 4.340 0.003 0.000 0.232 614 R C 1.615 177.593 176.300 -0.537 0.000 1.137 614 R CA 1.577 57.178 56.100 -0.832 0.000 1.012 614 R CB -0.292 29.584 30.300 -0.708 0.000 0.859 614 R HN 0.770 nan 8.270 nan 0.000 0.474 615 Q N -3.718 115.845 119.800 -0.396 0.000 1.700 615 Q HA 0.006 4.348 4.340 0.003 0.000 0.157 615 Q C 0.011 175.883 176.000 -0.213 0.000 0.667 615 Q CA 0.307 55.944 55.803 -0.277 0.000 0.718 615 Q CB -0.570 28.033 28.738 -0.225 0.000 1.160 615 Q HN 0.030 nan 8.270 nan 0.000 0.356 616 S N 2.023 117.601 115.700 -0.202 0.000 2.643 616 S HA 0.157 4.629 4.470 0.003 0.000 0.329 616 S C 0.593 175.098 174.600 -0.158 0.000 1.193 616 S CA 0.729 58.838 58.200 -0.153 0.000 1.293 616 S CB -0.009 63.108 63.200 -0.139 0.000 1.205 616 S HN 0.407 nan 8.310 nan 0.000 0.550 617 S N 4.701 120.313 115.700 -0.147 0.000 2.404 617 S HA 0.114 4.586 4.470 0.003 0.000 0.223 617 S C 1.811 176.330 174.600 -0.134 0.000 1.040 617 S CA 0.456 58.558 58.200 -0.163 0.000 0.957 617 S CB -0.318 62.798 63.200 -0.141 0.000 0.826 617 S HN 0.914 nan 8.310 nan 0.000 0.491 618 A N 1.862 124.625 122.820 -0.095 0.000 2.176 618 A HA 0.113 4.435 4.320 0.003 0.000 0.214 618 A C 0.922 178.471 177.584 -0.058 0.000 1.327 618 A CA 0.220 52.216 52.037 -0.068 0.000 1.015 618 A CB -0.879 18.092 19.000 -0.049 0.000 0.818 618 A HN 0.499 nan 8.150 nan 0.000 0.500 619 N N -1.968 116.683 118.700 -0.082 0.000 2.319 619 N HA -0.217 4.525 4.740 0.003 0.000 0.215 619 N C 0.131 175.608 175.510 -0.055 0.000 1.091 619 N CA 1.327 54.338 53.050 -0.065 0.000 2.762 619 N CB -1.785 36.688 38.487 -0.024 0.000 0.823 619 N HN 0.519 nan 8.380 nan 0.000 0.453 620 L N 2.060 123.260 121.223 -0.037 0.000 4.459 620 L HA -0.196 4.146 4.340 0.003 0.000 0.554 620 L C 0.633 177.476 176.870 -0.045 0.000 1.098 620 L CA 0.909 55.736 54.840 -0.023 0.000 0.521 620 L CB -0.339 41.699 42.059 -0.035 0.000 0.599 620 L HN 0.231 nan 8.230 nan 0.000 1.090 621 L N 4.301 125.521 121.223 -0.005 0.000 2.261 621 L HA 0.222 4.564 4.340 0.003 0.000 0.289 621 L C 0.257 177.057 176.870 -0.116 0.000 1.059 621 L CA -0.259 54.511 54.840 -0.116 0.000 0.816 621 L CB 1.167 43.189 42.059 -0.061 0.000 1.191 621 L HN 0.751 nan 8.230 nan 0.000 0.431 622 C N 4.698 123.861 119.300 -0.228 0.000 2.227 622 C HA 0.302 4.764 4.460 0.003 0.000 0.333 622 C C 1.152 175.989 174.990 -0.254 0.000 1.145 622 C CA -0.544 58.384 59.018 -0.151 0.000 1.643 622 C CB -1.230 26.416 27.740 -0.157 0.000 2.185 622 C HN 0.801 nan 8.230 nan 0.000 0.497 623 F N 3.926 123.828 119.950 -0.081 0.000 2.202 623 F HA 0.371 4.901 4.527 0.004 0.000 0.279 623 F C 1.665 177.406 175.800 -0.100 0.000 1.077 623 F CA 1.061 59.017 58.000 -0.072 0.000 1.193 623 F CB -0.490 38.466 39.000 -0.074 0.000 1.090 623 F HN 0.638 nan 8.300 nan 0.000 0.516 624 A N -0.338 122.548 122.820 0.110 0.000 2.337 624 A HA 0.488 4.810 4.320 0.003 0.000 0.331 624 A C -1.994 175.501 177.584 -0.149 0.000 1.137 624 A CA -1.458 50.534 52.037 -0.074 0.000 0.807 624 A CB 0.477 19.449 19.000 -0.046 0.000 1.250 624 A HN 0.011 nan 8.150 nan 0.000 0.468 625 P HA -0.146 nan 4.420 nan 0.000 0.221 625 P C 0.284 177.509 177.300 -0.125 0.000 1.145 625 P CA 1.745 64.670 63.100 -0.292 0.000 0.795 625 P CB 0.208 31.583 31.700 -0.543 0.000 0.775 626 D N -2.446 117.910 120.400 -0.074 0.000 2.392 626 D HA 0.043 4.685 4.640 0.003 0.000 0.206 626 D C 0.374 176.700 176.300 0.044 0.000 1.046 626 D CA 0.195 54.228 54.000 0.055 0.000 0.865 626 D CB -0.449 40.456 40.800 0.176 0.000 0.969 626 D HN 0.077 nan 8.370 nan 0.000 0.509 627 L N 1.365 122.598 121.223 0.016 0.000 2.356 627 L HA 0.423 4.765 4.340 0.003 0.000 0.264 627 L C -1.522 175.384 176.870 0.059 0.000 1.029 627 L CA -0.891 53.952 54.840 0.005 0.000 0.897 627 L CB 0.486 42.509 42.059 -0.060 0.000 1.256 627 L HN -0.197 nan 8.230 nan 0.000 0.444 628 I N 4.420 125.022 120.570 0.053 0.000 2.530 628 I HA 0.419 4.591 4.170 0.003 0.000 0.297 628 I C -0.081 176.082 176.117 0.077 0.000 1.011 628 I CA -0.412 60.945 61.300 0.095 0.000 1.107 628 I CB 1.999 40.017 38.000 0.029 0.000 1.285 628 I HN 0.300 nan 8.210 nan 0.000 0.436 629 I N 5.732 126.382 120.570 0.132 0.000 2.304 629 I HA 0.211 4.383 4.170 0.003 0.000 0.291 629 I C 0.332 176.483 176.117 0.057 0.000 1.018 629 I CA -0.428 60.921 61.300 0.081 0.000 1.260 629 I CB 0.517 38.590 38.000 0.121 0.000 1.390 629 I HN 0.733 nan 8.210 nan 0.000 0.475 630 N N 5.410 124.128 118.700 0.030 0.000 2.370 630 N HA 0.170 4.912 4.740 0.003 0.000 0.265 630 N C 1.076 176.597 175.510 0.019 0.000 1.338 630 N CA 0.499 53.558 53.050 0.016 0.000 0.913 630 N CB -0.120 38.371 38.487 0.007 0.000 1.094 630 N HN 0.462 nan 8.380 nan 0.000 0.438 631 E N -1.229 118.975 120.200 0.007 0.000 2.062 631 E HA -0.026 4.326 4.350 0.003 0.000 0.196 631 E C 1.622 178.225 176.600 0.005 0.000 0.949 631 E CA 0.627 57.028 56.400 0.002 0.000 0.889 631 E CB -1.558 28.136 29.700 -0.010 0.000 0.928 631 E HN 0.688 nan 8.360 nan 0.000 0.476 632 Q N 0.626 120.426 119.800 0.000 0.000 2.561 632 Q HA -0.095 4.247 4.340 0.003 0.000 0.217 632 Q C 1.737 177.742 176.000 0.009 0.000 0.980 632 Q CA 1.591 57.395 55.803 0.002 0.000 0.927 632 Q CB -0.106 28.632 28.738 -0.000 0.000 0.980 632 Q HN 0.511 nan 8.270 nan 0.000 0.525 633 R N -0.834 119.673 120.500 0.012 0.000 2.156 633 R HA 0.124 4.466 4.340 0.003 0.000 0.207 633 R C 2.068 178.380 176.300 0.020 0.000 1.040 633 R CA 0.695 56.801 56.100 0.009 0.000 1.013 633 R CB 0.012 30.313 30.300 0.002 0.000 0.931 633 R HN 0.255 nan 8.270 nan 0.000 0.465 634 M N 0.717 120.338 119.600 0.036 0.000 2.229 634 M HA -0.097 4.385 4.480 0.003 0.000 0.264 634 M C 1.742 178.083 176.300 0.068 0.000 1.063 634 M CA 1.805 57.147 55.300 0.070 0.000 1.114 634 M CB -0.125 32.529 32.600 0.090 0.000 1.387 634 M HN 0.106 nan 8.290 nan 0.000 0.420 635 T N -1.667 112.907 114.554 0.034 0.000 3.155 635 T HA 0.052 4.404 4.350 0.003 0.000 0.264 635 T C 0.603 175.325 174.700 0.037 0.000 1.160 635 T CA -0.086 62.029 62.100 0.024 0.000 1.075 635 T CB -0.821 68.050 68.868 0.005 0.000 0.921 635 T HN 0.180 nan 8.240 nan 0.000 0.533 636 L N 1.650 122.898 121.223 0.041 0.000 2.474 636 L HA 0.337 4.679 4.340 0.003 0.000 0.259 636 L C -2.119 174.789 176.870 0.063 0.000 1.232 636 L CA -1.962 52.904 54.840 0.042 0.000 0.821 636 L CB -0.215 41.861 42.059 0.028 0.000 1.108 636 L HN -0.027 nan 8.230 nan 0.000 0.495 637 P HA 0.075 nan 4.420 nan 0.000 0.270 637 P C -0.830 176.535 177.300 0.108 0.000 1.242 637 P CA 0.200 63.351 63.100 0.086 0.000 0.768 637 P CB 0.237 31.988 31.700 0.084 0.000 0.820 638 D N 1.171 121.647 120.400 0.127 0.000 2.800 638 D HA -0.198 4.444 4.640 0.003 0.000 0.232 638 D C 0.624 177.002 176.300 0.130 0.000 1.137 638 D CA 0.708 54.807 54.000 0.165 0.000 0.718 638 D CB -0.861 40.060 40.800 0.201 0.000 1.084 638 D HN 0.311 nan 8.370 nan 0.000 0.432 639 M N -0.720 118.944 119.600 0.107 0.000 2.369 639 M HA 0.006 4.488 4.480 0.003 0.000 0.254 639 M C 1.974 178.315 176.300 0.068 0.000 1.136 639 M CA 1.271 56.610 55.300 0.065 0.000 1.190 639 M CB -0.608 32.033 32.600 0.068 0.000 1.289 639 M HN 0.157 nan 8.290 nan 0.000 0.468 640 Y N 0.895 121.202 120.300 0.011 0.000 2.274 640 Y HA -0.216 4.336 4.550 0.003 0.000 0.290 640 Y C 1.763 177.661 175.900 -0.004 0.000 1.145 640 Y CA 1.999 60.099 58.100 0.000 0.000 1.203 640 Y CB -0.564 37.898 38.460 0.004 0.000 0.984 640 Y HN 0.360 nan 8.280 nan 0.000 0.533 641 D N 0.080 120.524 120.400 0.073 0.000 2.362 641 D HA -0.213 4.429 4.640 0.003 0.000 0.215 641 D C 1.545 177.826 176.300 -0.032 0.000 0.978 641 D CA 1.751 55.798 54.000 0.078 0.000 0.921 641 D CB 0.046 40.992 40.800 0.243 0.000 0.895 641 D HN 0.804 nan 8.370 nan 0.000 0.494 642 Q N -2.126 117.540 119.800 -0.223 0.000 2.330 642 Q HA 0.067 4.409 4.340 0.003 0.000 0.254 642 Q C 2.108 177.982 176.000 -0.211 0.000 0.777 642 Q CA -0.070 55.546 55.803 -0.312 0.000 0.972 642 Q CB -0.326 27.962 28.738 -0.749 0.000 1.236 642 Q HN 0.067 nan 8.270 nan 0.000 0.508 643 C N 3.070 122.250 119.300 -0.199 0.000 2.432 643 C HA -0.047 4.415 4.460 0.003 0.000 0.282 643 C C 2.398 177.255 174.990 -0.222 0.000 1.388 643 C CA 1.400 60.359 59.018 -0.099 0.000 1.777 643 C CB -0.772 26.969 27.740 0.003 0.000 1.882 643 C HN 0.609 nan 8.230 nan 0.000 0.520 644 K N 0.590 120.658 120.400 -0.555 0.000 2.059 644 K HA -0.256 4.066 4.320 0.003 0.000 0.212 644 K C 1.561 177.926 176.600 -0.393 0.000 1.050 644 K CA 1.876 57.725 56.287 -0.730 0.000 0.927 644 K CB -0.743 31.094 32.500 -1.104 0.000 0.714 644 K HN 0.568 nan 8.250 nan 0.000 0.447 645 H N 0.513 119.500 119.070 -0.138 0.000 2.462 645 H HA 0.062 4.620 4.556 0.003 0.000 0.292 645 H C 2.132 177.475 175.328 0.025 0.000 1.049 645 H CA 1.608 57.624 56.048 -0.053 0.000 1.334 645 H CB -0.124 29.597 29.762 -0.067 0.000 1.404 645 H HN 0.345 nan 8.280 nan 0.000 0.544 646 M N -0.299 119.356 119.600 0.092 0.000 2.134 646 M HA -0.069 4.413 4.480 0.003 0.000 0.262 646 M C 2.134 178.469 176.300 0.057 0.000 1.076 646 M CA 0.668 56.009 55.300 0.069 0.000 1.143 646 M CB -0.109 32.498 32.600 0.011 0.000 1.346 646 M HN 0.033 nan 8.290 nan 0.000 0.421 647 L N 0.092 121.328 121.223 0.022 0.000 2.197 647 L HA -0.257 4.085 4.340 0.003 0.000 0.215 647 L C 2.500 179.391 176.870 0.035 0.000 1.095 647 L CA 2.051 56.898 54.840 0.012 0.000 0.764 647 L CB -1.491 40.583 42.059 0.026 0.000 0.897 647 L HN 0.390 nan 8.230 nan 0.000 0.436 648 Y N 0.510 120.797 120.300 -0.020 0.000 2.040 648 Y HA -0.320 4.232 4.550 0.004 0.000 0.275 648 Y C 2.500 178.399 175.900 -0.001 0.000 1.171 648 Y CA 2.372 60.472 58.100 0.001 0.000 1.123 648 Y CB -0.633 37.842 38.460 0.025 0.000 0.963 648 Y HN -0.056 nan 8.280 nan 0.000 0.493 649 V N 0.871 120.764 119.914 -0.035 0.000 2.231 649 V HA -0.398 3.724 4.120 0.003 0.000 0.248 649 V C 2.707 178.679 176.094 -0.204 0.000 1.054 649 V CA 2.540 64.764 62.300 -0.127 0.000 1.015 649 V CB -1.695 30.168 31.823 0.067 0.000 0.638 649 V HN 0.696 nan 8.190 nan 0.000 0.444 650 S N 1.927 117.547 115.700 -0.133 0.000 2.377 650 S HA -0.314 4.158 4.470 0.003 0.000 0.224 650 S C 2.189 176.692 174.600 -0.161 0.000 1.042 650 S CA 2.488 60.612 58.200 -0.126 0.000 1.086 650 S CB -1.285 61.866 63.200 -0.081 0.000 0.995 650 S HN 0.811 nan 8.310 nan 0.000 0.428 651 S N 1.694 117.316 115.700 -0.130 0.000 2.402 651 S HA -0.174 4.298 4.470 0.003 0.000 0.233 651 S C 1.840 176.356 174.600 -0.140 0.000 1.030 651 S CA 1.525 59.670 58.200 -0.091 0.000 1.003 651 S CB -0.694 62.461 63.200 -0.075 0.000 0.813 651 S HN 0.592 nan 8.310 nan 0.000 0.477 652 E N 0.389 120.403 120.200 -0.309 0.000 2.230 652 E HA 0.203 4.554 4.350 0.003 0.000 0.192 652 E C 1.702 178.111 176.600 -0.318 0.000 0.987 652 E CA 0.234 56.412 56.400 -0.370 0.000 0.841 652 E CB -0.314 28.962 29.700 -0.707 0.000 0.783 652 E HN 0.437 nan 8.360 nan 0.000 0.481 653 L N -0.120 120.878 121.223 -0.375 0.000 2.131 653 L HA -0.004 4.338 4.340 0.003 0.000 0.206 653 L C 2.042 178.417 176.870 -0.824 0.000 1.087 653 L CA 1.717 56.265 54.840 -0.487 0.000 0.767 653 L CB -0.741 41.019 42.059 -0.498 0.000 0.917 653 L HN 0.278 nan 8.230 nan 0.000 0.441 654 H N -0.083 118.454 119.070 -0.889 0.000 2.256 654 H HA -0.204 4.354 4.556 0.003 0.000 0.299 654 H C 2.503 177.667 175.328 -0.273 0.000 1.071 654 H CA 2.377 58.040 56.048 -0.642 0.000 1.280 654 H CB -0.153 29.504 29.762 -0.175 0.000 1.370 654 H HN 0.182 nan 8.280 nan 0.000 0.490 655 R N -0.175 120.111 120.500 -0.357 0.000 2.159 655 R HA -0.138 4.204 4.340 0.003 0.000 0.252 655 R C 1.369 177.511 176.300 -0.264 0.000 1.144 655 R CA 1.971 57.893 56.100 -0.297 0.000 0.961 655 R CB -0.330 29.889 30.300 -0.135 0.000 0.877 655 R HN 0.374 nan 8.270 nan 0.000 0.444 656 L N 2.004 123.093 121.223 -0.223 0.000 2.682 656 L HA 0.032 4.374 4.340 0.003 0.000 0.240 656 L C 0.028 176.836 176.870 -0.103 0.000 1.178 656 L CA 0.518 55.277 54.840 -0.135 0.000 0.970 656 L CB -0.599 41.400 42.059 -0.099 0.000 1.179 656 L HN 0.363 nan 8.230 nan 0.000 0.435 657 Q N -0.266 119.448 119.800 -0.143 0.000 2.349 657 Q HA -0.191 4.151 4.340 0.003 0.000 0.340 657 Q C 0.504 176.558 176.000 0.090 0.000 1.268 657 Q CA 0.436 56.231 55.803 -0.014 0.000 1.017 657 Q CB -2.331 26.397 28.738 -0.017 0.000 1.258 657 Q HN 0.225 nan 8.270 nan 0.000 0.438 658 V N 0.320 120.294 119.914 0.099 0.000 3.367 658 V HA 0.112 4.234 4.120 0.003 0.000 0.304 658 V C 1.171 177.491 176.094 0.377 0.000 1.131 658 V CA 0.740 63.167 62.300 0.212 0.000 1.233 658 V CB 0.982 32.952 31.823 0.245 0.000 1.021 658 V HN 0.643 nan 8.190 nan 0.000 0.497 659 S N 0.538 116.432 115.700 0.323 0.000 2.600 659 S HA 0.480 4.952 4.470 0.003 0.000 0.300 659 S C 0.216 175.007 174.600 0.317 0.000 1.087 659 S CA -0.589 57.821 58.200 0.349 0.000 0.965 659 S CB 1.263 64.583 63.200 0.200 0.000 1.089 659 S HN 0.578 nan 8.310 nan 0.000 0.496 660 Y N 1.296 121.732 120.300 0.226 0.000 2.181 660 Y HA -0.064 4.488 4.550 0.003 0.000 0.288 660 Y C 2.186 178.098 175.900 0.020 0.000 1.146 660 Y CA 2.102 60.222 58.100 0.033 0.000 1.164 660 Y CB -0.441 38.129 38.460 0.183 0.000 0.982 660 Y HN 0.907 nan 8.280 nan 0.000 0.515 661 E N -0.264 119.972 120.200 0.061 0.000 2.110 661 E HA -0.226 4.126 4.350 0.003 0.000 0.193 661 E C 2.015 178.578 176.600 -0.062 0.000 0.988 661 E CA 1.527 57.908 56.400 -0.031 0.000 0.804 661 E CB -0.083 29.642 29.700 0.042 0.000 0.745 661 E HN 0.648 nan 8.360 nan 0.000 0.458 662 E N -0.010 120.185 120.200 -0.009 0.000 2.047 662 E HA -0.200 4.152 4.350 0.003 0.000 0.191 662 E C 1.932 178.508 176.600 -0.040 0.000 0.987 662 E CA 0.979 57.373 56.400 -0.010 0.000 0.799 662 E CB -0.244 29.477 29.700 0.034 0.000 0.752 662 E HN 0.321 nan 8.360 nan 0.000 0.449 663 Y N 1.810 121.956 120.300 -0.256 0.000 2.165 663 Y HA -0.220 4.332 4.550 0.003 0.000 0.286 663 Y C 1.849 177.584 175.900 -0.275 0.000 1.155 663 Y CA 1.405 59.299 58.100 -0.343 0.000 1.164 663 Y CB -0.263 37.615 38.460 -0.969 0.000 0.978 663 Y HN -0.063 nan 8.280 nan 0.000 0.513 664 L N -0.627 120.271 121.223 -0.540 0.000 2.131 664 L HA -0.261 4.081 4.340 0.003 0.000 0.210 664 L C 2.383 179.040 176.870 -0.354 0.000 1.092 664 L CA 1.273 55.773 54.840 -0.568 0.000 0.759 664 L CB -0.835 40.956 42.059 -0.446 0.000 0.903 664 L HN 0.428 nan 8.230 nan 0.000 0.435 665 C N -1.222 117.933 119.300 -0.242 0.000 2.504 665 C HA 0.036 4.498 4.460 0.003 0.000 0.279 665 C C 2.735 177.608 174.990 -0.194 0.000 1.358 665 C CA -0.114 58.799 59.018 -0.175 0.000 1.747 665 C CB -0.517 27.192 27.740 -0.052 0.000 2.037 665 C HN 0.456 nan 8.230 nan 0.000 0.503 666 M N 1.542 121.036 119.600 -0.177 0.000 2.077 666 M HA -0.140 4.342 4.480 0.003 0.000 0.261 666 M C 2.407 178.505 176.300 -0.336 0.000 1.070 666 M CA 1.657 56.837 55.300 -0.200 0.000 1.125 666 M CB -0.635 31.938 32.600 -0.046 0.000 1.339 666 M HN 0.320 nan 8.290 nan 0.000 0.409 667 K N 0.172 120.383 120.400 -0.315 0.000 2.160 667 K HA -0.157 4.165 4.320 0.003 0.000 0.206 667 K C 1.550 178.044 176.600 -0.177 0.000 1.047 667 K CA 1.819 57.909 56.287 -0.330 0.000 0.930 667 K CB -0.086 32.165 32.500 -0.415 0.000 0.720 667 K HN 0.285 nan 8.250 nan 0.000 0.450 668 T N 1.218 115.659 114.554 -0.189 0.000 2.951 668 T HA -0.005 4.347 4.350 0.003 0.000 0.268 668 T C 1.673 176.245 174.700 -0.215 0.000 1.073 668 T CA 0.752 62.718 62.100 -0.224 0.000 1.134 668 T CB 0.048 68.531 68.868 -0.643 0.000 0.884 668 T HN 0.163 nan 8.240 nan 0.000 0.479 669 L N 0.456 121.571 121.223 -0.179 0.000 2.095 669 L HA 0.145 4.487 4.340 0.003 0.000 0.204 669 L C 2.171 179.017 176.870 -0.040 0.000 1.080 669 L CA 0.758 55.558 54.840 -0.068 0.000 0.759 669 L CB -0.423 41.613 42.059 -0.038 0.000 0.914 669 L HN 0.228 nan 8.230 nan 0.000 0.439 670 L N 0.052 121.187 121.223 -0.146 0.000 2.549 670 L HA -0.198 4.144 4.340 0.003 0.000 0.230 670 L C 2.241 179.123 176.870 0.020 0.000 1.162 670 L CA 0.839 55.598 54.840 -0.136 0.000 0.834 670 L CB -0.297 41.551 42.059 -0.353 0.000 0.947 670 L HN 0.396 nan 8.230 nan 0.000 0.452 671 L N -0.368 120.897 121.223 0.069 0.000 2.446 671 L HA -0.021 4.321 4.340 0.003 0.000 0.219 671 L C 1.775 178.790 176.870 0.243 0.000 1.116 671 L CA 0.510 55.456 54.840 0.178 0.000 0.844 671 L CB 0.275 42.440 42.059 0.176 0.000 0.970 671 L HN 0.289 nan 8.230 nan 0.000 0.457 672 L N -2.371 118.966 121.223 0.190 0.000 2.693 672 L HA 0.165 4.507 4.340 0.003 0.000 0.235 672 L C 2.145 179.225 176.870 0.350 0.000 1.127 672 L CA -0.167 54.841 54.840 0.280 0.000 0.914 672 L CB 0.183 42.190 42.059 -0.086 0.000 1.193 672 L HN -0.040 nan 8.230 nan 0.000 0.502 673 S N -0.138 115.711 115.700 0.247 0.000 2.441 673 S HA -0.092 4.380 4.470 0.003 0.000 0.242 673 S C 0.916 175.713 174.600 0.330 0.000 1.018 673 S CA 1.018 59.372 58.200 0.257 0.000 0.988 673 S CB -0.046 63.261 63.200 0.179 0.000 0.778 673 S HN 0.406 nan 8.310 nan 0.000 0.498 674 S N -0.765 115.067 115.700 0.221 0.000 2.569 674 S HA 0.694 5.166 4.470 0.003 0.000 0.280 674 S C -0.758 173.775 174.600 -0.113 0.000 1.111 674 S CA -0.783 57.366 58.200 -0.085 0.000 0.887 674 S CB 2.235 65.096 63.200 -0.566 0.000 1.095 674 S HN 0.229 nan 8.310 nan 0.000 0.476 675 V N -0.075 119.689 119.914 -0.249 0.000 3.049 675 V HA 0.602 4.724 4.120 0.003 0.000 0.309 675 V C -2.678 173.262 176.094 -0.257 0.000 1.148 675 V CA -2.293 59.816 62.300 -0.318 0.000 0.990 675 V CB 1.150 32.692 31.823 -0.467 0.000 1.039 675 V HN 0.536 nan 8.190 nan 0.000 0.430 676 P HA -0.212 nan 4.420 nan 0.000 0.216 676 P C 0.863 178.072 177.300 -0.153 0.000 1.167 676 P CA 3.188 66.195 63.100 -0.155 0.000 0.933 676 P CB 0.031 31.652 31.700 -0.131 0.000 0.793 677 K N -4.700 115.608 120.400 -0.153 0.000 3.208 677 K HA -0.048 4.274 4.320 0.003 0.000 0.188 677 K C -1.057 175.478 176.600 -0.109 0.000 1.059 677 K CA 0.706 56.913 56.287 -0.132 0.000 0.879 677 K CB -1.565 30.866 32.500 -0.115 0.000 1.993 677 K HN 0.070 nan 8.250 nan 0.000 0.713 678 D N 0.855 121.189 120.400 -0.110 0.000 2.819 678 D HA 0.397 5.039 4.640 0.003 0.000 0.326 678 D C 0.138 176.380 176.300 -0.097 0.000 1.408 678 D CA 0.363 54.309 54.000 -0.088 0.000 0.811 678 D CB 1.169 41.928 40.800 -0.068 0.000 1.148 678 D HN 0.525 nan 8.370 nan 0.000 0.457 679 G N 0.404 109.124 108.800 -0.133 0.000 2.953 679 G HA2 -0.184 3.778 3.960 0.003 0.000 0.421 679 G HA3 -0.184 3.778 3.960 0.003 0.000 0.421 679 G C -0.503 174.312 174.900 -0.140 0.000 1.531 679 G CA -0.545 44.466 45.100 -0.148 0.000 0.971 679 G HN 0.239 nan 8.290 nan 0.000 0.558 680 L N -0.375 120.763 121.223 -0.141 0.000 2.303 680 L HA 0.632 4.974 4.340 0.003 0.000 0.266 680 L C 1.350 178.206 176.870 -0.024 0.000 1.011 680 L CA -1.085 53.698 54.840 -0.096 0.000 0.818 680 L CB 1.583 43.558 42.059 -0.139 0.000 1.326 680 L HN 0.537 nan 8.230 nan 0.000 0.435 681 K N -0.459 119.964 120.400 0.040 0.000 2.293 681 K HA -0.069 4.253 4.320 0.003 0.000 0.204 681 K C 0.490 177.112 176.600 0.037 0.000 1.045 681 K CA 1.159 57.493 56.287 0.078 0.000 0.933 681 K CB -0.154 32.508 32.500 0.270 0.000 0.736 681 K HN 0.440 nan 8.250 nan 0.000 0.463 682 S N 0.114 115.837 115.700 0.039 0.000 2.422 682 S HA 0.091 4.563 4.470 0.003 0.000 0.226 682 S C 0.402 175.032 174.600 0.050 0.000 1.242 682 S CA -0.528 57.692 58.200 0.033 0.000 1.231 682 S CB 0.788 64.011 63.200 0.038 0.000 1.067 682 S HN 0.120 nan 8.310 nan 0.000 0.462 683 Q N 1.900 121.713 119.800 0.022 0.000 2.291 683 Q HA -0.163 4.179 4.340 0.003 0.000 0.206 683 Q C 1.256 177.313 176.000 0.096 0.000 0.976 683 Q CA 1.812 57.632 55.803 0.029 0.000 0.875 683 Q CB 0.016 28.737 28.738 -0.027 0.000 0.927 683 Q HN 0.608 nan 8.270 nan 0.000 0.450 684 E N -0.030 120.207 120.200 0.063 0.000 2.008 684 E HA -0.118 4.234 4.350 0.003 0.000 0.191 684 E C 1.896 178.539 176.600 0.071 0.000 0.986 684 E CA 1.037 57.470 56.400 0.055 0.000 0.807 684 E CB -0.795 28.919 29.700 0.024 0.000 0.766 684 E HN 0.252 nan 8.360 nan 0.000 0.450 685 L N 0.091 121.348 121.223 0.057 0.000 2.021 685 L HA -0.241 4.101 4.340 0.003 0.000 0.215 685 L C 2.355 179.265 176.870 0.066 0.000 1.074 685 L CA 1.558 56.421 54.840 0.040 0.000 0.760 685 L CB -0.336 41.737 42.059 0.024 0.000 0.889 685 L HN 0.135 nan 8.230 nan 0.000 0.433 686 F N 1.489 121.424 119.950 -0.026 0.000 2.015 686 F HA -0.368 4.161 4.527 0.004 0.000 0.297 686 F C 2.067 177.871 175.800 0.007 0.000 1.141 686 F CA 2.500 60.492 58.000 -0.013 0.000 1.192 686 F CB -0.515 38.474 39.000 -0.017 0.000 0.957 686 F HN 0.191 nan 8.300 nan 0.000 0.491 687 D N -0.094 120.401 120.400 0.158 0.000 2.123 687 D HA -0.201 4.441 4.640 0.003 0.000 0.196 687 D C 2.240 178.508 176.300 -0.053 0.000 0.992 687 D CA 1.392 55.408 54.000 0.027 0.000 0.833 687 D CB -0.423 40.455 40.800 0.131 0.000 0.954 687 D HN 0.328 nan 8.370 nan 0.000 0.455 688 E N 0.764 120.950 120.200 -0.023 0.000 2.049 688 E HA -0.190 4.162 4.350 0.003 0.000 0.198 688 E C 2.117 178.657 176.600 -0.099 0.000 1.007 688 E CA 1.010 57.383 56.400 -0.046 0.000 0.809 688 E CB -0.246 29.438 29.700 -0.027 0.000 0.749 688 E HN 0.363 nan 8.360 nan 0.000 0.450 689 I N 0.086 120.586 120.570 -0.116 0.000 2.133 689 I HA -0.237 3.935 4.170 0.003 0.000 0.238 689 I C 2.934 178.948 176.117 -0.173 0.000 1.074 689 I CA 1.119 62.328 61.300 -0.151 0.000 1.342 689 I CB -0.511 37.450 38.000 -0.064 0.000 1.053 689 I HN 0.071 nan 8.210 nan 0.000 0.404 690 R N 0.512 120.898 120.500 -0.190 0.000 2.165 690 R HA -0.304 4.038 4.340 0.003 0.000 0.254 690 R C 2.320 178.599 176.300 -0.035 0.000 1.153 690 R CA 2.374 58.385 56.100 -0.149 0.000 0.971 690 R CB -0.279 29.800 30.300 -0.367 0.000 0.878 690 R HN 0.229 nan 8.270 nan 0.000 0.449 691 M N 0.249 119.805 119.600 -0.072 0.000 2.064 691 M HA -0.134 4.348 4.480 0.003 0.000 0.260 691 M C 2.172 178.425 176.300 -0.078 0.000 1.073 691 M CA 2.611 57.891 55.300 -0.035 0.000 1.124 691 M CB -0.831 31.747 32.600 -0.036 0.000 1.326 691 M HN 0.309 nan 8.290 nan 0.000 0.410 692 T N -1.734 112.701 114.554 -0.199 0.000 2.802 692 T HA -0.224 4.128 4.350 0.003 0.000 0.269 692 T C 1.560 176.081 174.700 -0.298 0.000 1.062 692 T CA 1.734 63.664 62.100 -0.283 0.000 1.133 692 T CB -0.988 67.626 68.868 -0.423 0.000 0.852 692 T HN 0.447 nan 8.240 nan 0.000 0.485 693 Y N 0.796 121.077 120.300 -0.031 0.000 2.448 693 Y HA 0.404 4.956 4.550 0.003 0.000 0.289 693 Y C 2.337 178.229 175.900 -0.013 0.000 1.114 693 Y CA -0.936 57.144 58.100 -0.034 0.000 1.235 693 Y CB -0.285 38.144 38.460 -0.051 0.000 1.045 693 Y HN 0.246 nan 8.280 nan 0.000 0.554 694 I N -0.453 120.195 120.570 0.131 0.000 2.286 694 I HA -0.241 3.931 4.170 0.003 0.000 0.245 694 I C 2.078 178.257 176.117 0.104 0.000 1.104 694 I CA 1.083 62.464 61.300 0.134 0.000 1.397 694 I CB -0.270 37.831 38.000 0.167 0.000 1.072 694 I HN 0.100 nan 8.210 nan 0.000 0.417 695 K N 0.997 121.422 120.400 0.042 0.000 1.973 695 K HA -0.201 4.121 4.320 0.003 0.000 0.210 695 K C 1.932 178.536 176.600 0.007 0.000 1.045 695 K CA 1.341 57.629 56.287 0.002 0.000 0.937 695 K CB -0.689 31.790 32.500 -0.036 0.000 0.721 695 K HN 0.088 nan 8.250 nan 0.000 0.438 696 E N 1.245 121.449 120.200 0.006 0.000 2.393 696 E HA -0.169 4.183 4.350 0.003 0.000 0.201 696 E C 1.573 178.205 176.600 0.054 0.000 1.025 696 E CA 0.447 56.867 56.400 0.033 0.000 0.856 696 E CB -0.119 29.624 29.700 0.071 0.000 0.771 696 E HN 0.151 nan 8.360 nan 0.000 0.526 697 L N -1.530 119.730 121.223 0.063 0.000 2.298 697 L HA 0.303 4.645 4.340 0.003 0.000 0.209 697 L C 1.960 178.862 176.870 0.054 0.000 1.084 697 L CA 1.752 56.621 54.840 0.049 0.000 0.816 697 L CB -0.724 41.358 42.059 0.038 0.000 0.967 697 L HN 0.115 nan 8.230 nan 0.000 0.460 698 G N 0.035 108.866 108.800 0.052 0.000 2.433 698 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 698 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 698 G C 1.533 176.410 174.900 -0.038 0.000 1.186 698 G CA 0.724 45.813 45.100 -0.019 0.000 0.779 698 G HN 0.338 nan 8.290 nan 0.000 0.543 699 K N 0.919 121.302 120.400 -0.028 0.000 2.071 699 K HA -0.264 4.058 4.320 0.003 0.000 0.217 699 K C 2.856 179.451 176.600 -0.007 0.000 1.054 699 K CA 1.598 57.872 56.287 -0.021 0.000 0.937 699 K CB -0.702 31.794 32.500 -0.008 0.000 0.719 699 K HN 0.304 nan 8.250 nan 0.000 0.454 700 A N 1.640 124.464 122.820 0.006 0.000 1.883 700 A HA -0.161 4.161 4.320 0.003 0.000 0.217 700 A C 2.294 179.888 177.584 0.016 0.000 1.186 700 A CA 1.547 53.593 52.037 0.016 0.000 0.624 700 A CB -0.639 18.372 19.000 0.017 0.000 0.822 700 A HN 0.247 nan 8.150 nan 0.000 0.444 701 I N -0.498 120.079 120.570 0.013 0.000 2.127 701 I HA -0.250 3.922 4.170 0.003 0.000 0.241 701 I C 2.362 178.475 176.117 -0.007 0.000 1.075 701 I CA 1.310 62.617 61.300 0.012 0.000 1.334 701 I CB -0.813 37.199 38.000 0.020 0.000 1.040 701 I HN 0.157 nan 8.210 nan 0.000 0.405 702 V N 1.026 120.920 119.914 -0.033 0.000 2.226 702 V HA -0.316 3.806 4.120 0.003 0.000 0.254 702 V C 1.035 177.123 176.094 -0.010 0.000 1.065 702 V CA 1.808 64.085 62.300 -0.038 0.000 1.039 702 V CB -0.859 30.936 31.823 -0.046 0.000 0.653 702 V HN 0.450 nan 8.190 nan 0.000 0.450 703 K N 2.235 122.636 120.400 0.001 0.000 2.253 703 K HA 0.242 4.564 4.320 0.003 0.000 0.273 703 K C 0.243 176.856 176.600 0.021 0.000 1.118 703 K CA 0.431 56.726 56.287 0.014 0.000 1.100 703 K CB -0.275 32.238 32.500 0.022 0.000 0.932 703 K HN 0.699 nan 8.250 nan 0.000 0.433 709 S N 0.443 116.163 115.700 0.034 0.000 4.158 709 S HA -0.178 4.294 4.470 0.003 0.000 0.623 709 S C -1.137 173.512 174.600 0.082 0.000 1.866 709 S CA 1.472 59.703 58.200 0.051 0.000 4.248 709 S CB -1.783 61.444 63.200 0.045 0.000 0.202 709 S HN 1.025 nan 8.310 nan 0.000 0.456 710 Q N 2.762 122.619 119.800 0.094 0.000 2.526 710 Q HA 0.532 4.874 4.340 0.003 0.000 0.353 710 Q C 0.296 176.386 176.000 0.150 0.000 0.977 710 Q CA 0.396 56.291 55.803 0.153 0.000 1.027 710 Q CB -1.303 27.515 28.738 0.133 0.000 1.272 710 Q HN 0.593 nan 8.270 nan 0.000 0.420 711 N N 0.503 119.242 118.700 0.065 0.000 2.182 711 N HA -0.221 4.521 4.740 0.003 0.000 0.192 711 N C 0.333 175.855 175.510 0.021 0.000 1.007 711 N CA 1.704 54.747 53.050 -0.011 0.000 0.873 711 N CB -0.423 37.980 38.487 -0.141 0.000 0.998 711 N HN 0.524 nan 8.380 nan 0.000 0.436 712 W N 1.429 122.784 121.300 0.093 0.000 2.321 712 W HA -0.212 4.450 4.660 0.004 0.000 0.306 712 W C 2.661 179.336 176.519 0.260 0.000 1.217 712 W CA 1.432 58.866 57.345 0.148 0.000 1.257 712 W CB -0.395 29.106 29.460 0.068 0.000 1.145 712 W HN 0.260 nan 8.180 nan 0.000 0.509 713 Q N 0.531 120.563 119.800 0.387 0.000 2.020 713 Q HA -0.273 4.069 4.340 0.003 0.000 0.202 713 Q C 2.323 178.504 176.000 0.303 0.000 0.982 713 Q CA 1.910 57.892 55.803 0.298 0.000 0.838 713 Q CB -0.261 28.577 28.738 0.166 0.000 0.899 713 Q HN 0.069 nan 8.270 nan 0.000 0.423 714 R N 0.087 120.714 120.500 0.212 0.000 2.097 714 R HA -0.217 4.125 4.340 0.003 0.000 0.236 714 R C 1.948 178.341 176.300 0.155 0.000 1.135 714 R CA 2.158 58.346 56.100 0.146 0.000 0.934 714 R CB -1.228 29.130 30.300 0.097 0.000 0.846 714 R HN 0.416 nan 8.270 nan 0.000 0.431 715 F N 0.306 120.274 119.950 0.030 0.000 2.043 715 F HA -0.317 4.212 4.527 0.003 0.000 0.297 715 F C 2.141 177.993 175.800 0.087 0.000 1.118 715 F CA 2.341 60.331 58.000 -0.016 0.000 1.202 715 F CB -1.065 37.850 39.000 -0.143 0.000 0.965 715 F HN 0.258 nan 8.300 nan 0.000 0.482 716 Y N 1.310 121.765 120.300 0.257 0.000 2.081 716 Y HA -0.346 4.205 4.550 0.003 0.000 0.280 716 Y C 2.468 178.369 175.900 0.001 0.000 1.163 716 Y CA 2.424 60.637 58.100 0.188 0.000 1.135 716 Y CB -1.033 37.583 38.460 0.260 0.000 0.970 716 Y HN 0.321 nan 8.280 nan 0.000 0.498 717 Q N 0.223 120.094 119.800 0.118 0.000 2.045 717 Q HA -0.237 4.105 4.340 0.003 0.000 0.206 717 Q C 2.373 178.264 176.000 -0.182 0.000 0.991 717 Q CA 2.463 58.257 55.803 -0.016 0.000 0.851 717 Q CB -0.497 28.306 28.738 0.109 0.000 0.911 717 Q HN 0.551 nan 8.270 nan 0.000 0.418 718 L N 0.397 121.513 121.223 -0.178 0.000 2.079 718 L HA -0.204 4.138 4.340 0.003 0.000 0.210 718 L C 2.507 179.191 176.870 -0.310 0.000 1.081 718 L CA 1.493 56.206 54.840 -0.210 0.000 0.752 718 L CB -1.046 40.885 42.059 -0.214 0.000 0.896 718 L HN 0.397 nan 8.230 nan 0.000 0.433 719 T N -1.407 112.870 114.554 -0.463 0.000 2.737 719 T HA -0.223 4.129 4.350 0.003 0.000 0.265 719 T C 1.775 176.352 174.700 -0.205 0.000 1.038 719 T CA 1.023 62.806 62.100 -0.528 0.000 1.144 719 T CB -0.246 68.286 68.868 -0.560 0.000 0.866 719 T HN 0.020 nan 8.240 nan 0.000 0.434 720 K N 0.854 121.121 120.400 -0.221 0.000 2.633 720 K HA 0.099 4.421 4.320 0.003 0.000 0.193 720 K C 1.457 178.021 176.600 -0.060 0.000 1.033 720 K CA 0.196 56.383 56.287 -0.166 0.000 0.980 720 K CB -0.377 31.807 32.500 -0.526 0.000 0.800 720 K HN 0.231 nan 8.250 nan 0.000 0.493 721 L N -0.741 120.444 121.223 -0.064 0.000 2.467 721 L HA 0.205 4.547 4.340 0.003 0.000 0.213 721 L C 1.156 178.038 176.870 0.020 0.000 1.053 721 L CA 1.068 55.918 54.840 0.016 0.000 0.847 721 L CB -0.011 42.052 42.059 0.007 0.000 1.075 721 L HN 0.139 nan 8.230 nan 0.000 0.479 722 L N -0.392 120.800 121.223 -0.052 0.000 2.291 722 L HA -0.100 4.242 4.340 0.003 0.000 0.214 722 L C 1.412 178.248 176.870 -0.057 0.000 1.120 722 L CA 1.166 55.955 54.840 -0.084 0.000 0.799 722 L CB -0.610 41.383 42.059 -0.111 0.000 0.925 722 L HN 0.281 nan 8.230 nan 0.000 0.446 723 D N -1.156 119.284 120.400 0.068 0.000 2.277 723 D HA -0.133 4.509 4.640 0.003 0.000 0.208 723 D C 2.237 178.563 176.300 0.044 0.000 0.962 723 D CA 0.620 54.671 54.000 0.085 0.000 0.865 723 D CB 0.161 41.091 40.800 0.215 0.000 0.939 723 D HN 0.019 nan 8.370 nan 0.000 0.510 724 S N -0.124 115.601 115.700 0.042 0.000 2.453 724 S HA -0.069 4.403 4.470 0.003 0.000 0.231 724 S C 1.755 176.366 174.600 0.019 0.000 1.005 724 S CA 0.572 58.803 58.200 0.053 0.000 0.949 724 S CB -0.072 63.209 63.200 0.134 0.000 0.774 724 S HN 0.052 nan 8.310 nan 0.000 0.510 725 M N 0.535 120.118 119.600 -0.028 0.000 2.374 725 M HA 0.021 4.503 4.480 0.003 0.000 0.264 725 M C 1.533 177.836 176.300 0.005 0.000 1.067 725 M CA 1.158 56.432 55.300 -0.044 0.000 1.103 725 M CB -1.635 30.882 32.600 -0.139 0.000 1.402 725 M HN 0.518 nan 8.290 nan 0.000 0.444 726 H N -0.342 118.758 119.070 0.050 0.000 2.395 726 H HA -0.048 4.510 4.556 0.004 0.000 0.299 726 H C 1.928 177.270 175.328 0.022 0.000 1.070 726 H CA 1.061 57.154 56.048 0.074 0.000 1.356 726 H CB 0.364 30.166 29.762 0.067 0.000 1.401 726 H HN 0.486 nan 8.280 nan 0.000 0.524 727 E N 0.342 120.608 120.200 0.109 0.000 2.028 727 E HA -0.116 4.236 4.350 0.003 0.000 0.190 727 E C 2.338 178.912 176.600 -0.044 0.000 0.984 727 E CA 0.923 57.332 56.400 0.015 0.000 0.800 727 E CB -0.029 29.659 29.700 -0.020 0.000 0.758 727 E HN 0.125 nan 8.360 nan 0.000 0.448 728 V N 1.686 121.557 119.914 -0.072 0.000 2.223 728 V HA -0.318 3.804 4.120 0.003 0.000 0.246 728 V C 2.455 178.490 176.094 -0.098 0.000 1.045 728 V CA 1.995 64.233 62.300 -0.103 0.000 1.004 728 V CB -0.682 31.108 31.823 -0.056 0.000 0.641 728 V HN 0.139 nan 8.190 nan 0.000 0.457 729 V N 0.041 119.915 119.914 -0.068 0.000 2.418 729 V HA -0.401 3.721 4.120 0.003 0.000 0.258 729 V C 2.431 178.467 176.094 -0.096 0.000 1.088 729 V CA 2.541 64.768 62.300 -0.123 0.000 1.091 729 V CB -0.854 30.870 31.823 -0.165 0.000 0.669 729 V HN 0.778 nan 8.190 nan 0.000 0.461 730 E N 0.580 120.756 120.200 -0.040 0.000 2.038 730 E HA -0.275 4.077 4.350 0.003 0.000 0.195 730 E C 1.990 178.560 176.600 -0.050 0.000 1.000 730 E CA 2.123 58.511 56.400 -0.019 0.000 0.803 730 E CB -0.271 29.418 29.700 -0.019 0.000 0.750 730 E HN 0.807 nan 8.360 nan 0.000 0.448 731 N N 0.089 118.700 118.700 -0.148 0.000 2.120 731 N HA -0.133 4.609 4.740 0.003 0.000 0.188 731 N C 1.995 177.428 175.510 -0.128 0.000 1.024 731 N CA 1.092 53.994 53.050 -0.246 0.000 0.852 731 N CB -0.105 37.936 38.487 -0.742 0.000 1.003 731 N HN 0.158 nan 8.380 nan 0.000 0.424 732 L N 0.599 121.741 121.223 -0.135 0.000 2.265 732 L HA -0.111 4.231 4.340 0.003 0.000 0.215 732 L C 1.909 178.808 176.870 0.048 0.000 1.117 732 L CA 0.706 55.524 54.840 -0.037 0.000 0.782 732 L CB -0.148 41.863 42.059 -0.080 0.000 0.914 732 L HN 0.254 nan 8.230 nan 0.000 0.441 733 L N -1.030 120.211 121.223 0.030 0.000 2.253 733 L HA -0.007 4.335 4.340 0.003 0.000 0.205 733 L C 2.052 179.038 176.870 0.192 0.000 1.078 733 L CA 0.373 55.262 54.840 0.081 0.000 0.805 733 L CB -0.249 41.826 42.059 0.027 0.000 0.963 733 L HN 0.259 nan 8.230 nan 0.000 0.459 734 N N -0.854 117.948 118.700 0.170 0.000 2.453 734 N HA -0.185 4.557 4.740 0.003 0.000 0.183 734 N C 1.327 176.959 175.510 0.204 0.000 1.041 734 N CA 1.073 54.233 53.050 0.184 0.000 0.900 734 N CB 0.145 38.696 38.487 0.107 0.000 0.961 734 N HN 0.311 nan 8.380 nan 0.000 0.443 735 Y N 0.068 120.438 120.300 0.116 0.000 2.522 735 Y HA 0.083 4.635 4.550 0.004 0.000 0.277 735 Y C 2.409 178.424 175.900 0.193 0.000 1.104 735 Y CA -0.204 57.976 58.100 0.132 0.000 1.260 735 Y CB -0.464 38.056 38.460 0.100 0.000 1.151 735 Y HN 0.097 nan 8.280 nan 0.000 0.539 736 C N -0.637 118.926 119.300 0.438 0.000 2.486 736 C HA -0.088 4.374 4.460 0.003 0.000 0.279 736 C C 2.525 177.808 174.990 0.490 0.000 1.302 736 C CA 0.554 59.841 59.018 0.448 0.000 1.720 736 C CB -1.761 26.191 27.740 0.352 0.000 2.030 736 C HN 0.488 nan 8.230 nan 0.000 0.490 737 F N 1.766 121.826 119.950 0.183 0.000 2.259 737 F HA 0.020 4.549 4.527 0.003 0.000 0.298 737 F C 2.490 178.398 175.800 0.180 0.000 1.088 737 F CA 1.543 59.607 58.000 0.106 0.000 1.358 737 F CB -0.735 38.287 39.000 0.036 0.000 1.040 737 F HN 0.391 nan 8.300 nan 0.000 0.505 738 Q N -0.485 119.458 119.800 0.238 0.000 1.948 738 Q HA -0.244 4.098 4.340 0.003 0.000 0.205 738 Q C 2.275 178.347 176.000 0.121 0.000 0.992 738 Q CA 2.891 58.755 55.803 0.101 0.000 0.849 738 Q CB -0.956 27.816 28.738 0.056 0.000 0.918 738 Q HN 0.495 nan 8.270 nan 0.000 0.421 739 T N -1.179 113.530 114.554 0.259 0.000 2.869 739 T HA -0.202 4.150 4.350 0.003 0.000 0.270 739 T C 1.519 176.431 174.700 0.353 0.000 1.082 739 T CA 1.319 63.608 62.100 0.315 0.000 1.123 739 T CB -0.427 68.705 68.868 0.440 0.000 0.856 739 T HN 0.302 nan 8.240 nan 0.000 0.499 740 F N 1.281 121.283 119.950 0.088 0.000 2.234 740 F HA 0.280 4.809 4.527 0.003 0.000 0.296 740 F C 1.823 177.460 175.800 -0.272 0.000 1.089 740 F CA 0.400 58.219 58.000 -0.301 0.000 1.343 740 F CB -0.129 38.473 39.000 -0.662 0.000 1.040 740 F HN 0.079 nan 8.300 nan 0.000 0.498 741 L N -0.204 120.932 121.223 -0.145 0.000 1.961 741 L HA -0.128 4.214 4.340 0.003 0.000 0.209 741 L C 0.520 177.273 176.870 -0.194 0.000 1.075 741 L CA 1.146 55.843 54.840 -0.239 0.000 0.749 741 L CB -0.892 41.024 42.059 -0.239 0.000 0.890 741 L HN -0.049 nan 8.230 nan 0.000 0.433 742 D N 0.603 120.937 120.400 -0.110 0.000 2.363 742 D HA -0.041 4.601 4.640 0.003 0.000 0.263 742 D C 0.812 177.057 176.300 -0.091 0.000 1.258 742 D CA 0.450 54.398 54.000 -0.087 0.000 0.907 742 D CB 0.885 41.656 40.800 -0.048 0.000 1.107 742 D HN 0.020 nan 8.370 nan 0.000 0.495 743 K N 2.160 122.489 120.400 -0.119 0.000 2.459 743 K HA -0.031 4.291 4.320 0.003 0.000 0.193 743 K C 1.306 177.832 176.600 -0.124 0.000 1.030 743 K CA 0.327 56.536 56.287 -0.130 0.000 1.026 743 K CB 0.306 32.722 32.500 -0.140 0.000 0.809 743 K HN 0.320 nan 8.250 nan 0.000 0.504 744 T N 1.341 115.837 114.554 -0.097 0.000 3.025 744 T HA -0.041 4.311 4.350 0.003 0.000 0.270 744 T C 1.475 176.113 174.700 -0.104 0.000 1.126 744 T CA 0.738 62.784 62.100 -0.090 0.000 1.105 744 T CB -0.009 68.823 68.868 -0.060 0.000 0.884 744 T HN 0.217 nan 8.240 nan 0.000 0.522 745 M N 0.133 119.676 119.600 -0.096 0.000 2.349 745 M HA 0.095 4.577 4.480 0.003 0.000 0.266 745 M C 1.488 177.650 176.300 -0.230 0.000 1.076 745 M CA 0.633 55.882 55.300 -0.085 0.000 1.126 745 M CB -0.560 32.043 32.600 0.006 0.000 1.392 745 M HN 0.147 nan 8.290 nan 0.000 0.440 746 S N 0.112 115.618 115.700 -0.325 0.000 3.084 746 S HA -0.122 4.350 4.470 0.003 0.000 0.277 746 S C 0.299 174.551 174.600 -0.581 0.000 1.295 746 S CA 0.428 58.241 58.200 -0.645 0.000 1.170 746 S CB -1.956 60.541 63.200 -1.172 0.000 1.412 746 S HN 0.501 nan 8.310 nan 0.000 0.669 747 I N 1.452 121.931 120.570 -0.152 0.000 2.365 747 I HA 0.490 4.662 4.170 0.003 0.000 0.291 747 I C 0.392 176.574 176.117 0.109 0.000 1.004 747 I CA -0.238 61.114 61.300 0.087 0.000 1.311 747 I CB 1.236 39.323 38.000 0.145 0.000 1.401 747 I HN 0.028 nan 8.210 nan 0.000 0.491 748 E N 4.919 125.186 120.200 0.111 0.000 2.263 748 E HA 0.634 4.986 4.350 0.003 0.000 0.264 748 E C -1.599 175.051 176.600 0.084 0.000 0.923 748 E CA -0.452 56.046 56.400 0.163 0.000 0.802 748 E CB 1.532 31.311 29.700 0.133 0.000 1.228 748 E HN 0.210 nan 8.360 nan 0.000 0.417 749 F N 2.334 122.345 119.950 0.101 0.000 2.563 749 F HA 0.499 5.028 4.527 0.003 0.000 0.316 749 F C -1.866 173.999 175.800 0.108 0.000 1.076 749 F CA -2.016 56.071 58.000 0.145 0.000 0.921 749 F CB 1.676 40.834 39.000 0.264 0.000 1.209 749 F HN 0.284 nan 8.300 nan 0.000 0.462 750 P HA 0.154 nan 4.420 nan 0.000 0.276 750 P C 0.045 177.441 177.300 0.159 0.000 1.244 750 P CA -0.223 62.970 63.100 0.154 0.000 0.801 750 P CB 1.146 32.906 31.700 0.100 0.000 1.006 751 E N 0.285 120.547 120.200 0.105 0.000 2.209 751 E HA -0.159 4.193 4.350 0.003 0.000 0.196 751 E C 1.735 178.359 176.600 0.039 0.000 0.993 751 E CA 1.017 57.466 56.400 0.081 0.000 0.819 751 E CB -0.214 29.518 29.700 0.054 0.000 0.745 751 E HN 0.366 nan 8.360 nan 0.000 0.477 752 M N 0.772 120.382 119.600 0.017 0.000 2.115 752 M HA -0.177 4.305 4.480 0.003 0.000 0.258 752 M C 2.307 178.535 176.300 -0.119 0.000 1.071 752 M CA 1.583 56.852 55.300 -0.050 0.000 1.100 752 M CB -0.856 31.713 32.600 -0.052 0.000 1.292 752 M HN 0.123 nan 8.290 nan 0.000 0.415 753 L N -0.925 120.247 121.223 -0.085 0.000 2.275 753 L HA -0.133 4.209 4.340 0.003 0.000 0.215 753 L C 2.539 179.357 176.870 -0.087 0.000 1.119 753 L CA 0.809 55.560 54.840 -0.148 0.000 0.790 753 L CB -1.375 40.754 42.059 0.117 0.000 0.919 753 L HN 0.286 nan 8.230 nan 0.000 0.443 754 A N 1.136 123.992 122.820 0.060 0.000 1.841 754 A HA -0.284 4.038 4.320 0.003 0.000 0.216 754 A C 2.268 179.827 177.584 -0.042 0.000 1.199 754 A CA 2.132 54.248 52.037 0.132 0.000 0.621 754 A CB -0.608 18.504 19.000 0.186 0.000 0.835 754 A HN 0.407 nan 8.150 nan 0.000 0.445 755 E N -0.183 119.988 120.200 -0.047 0.000 2.150 755 E HA -0.106 4.246 4.350 0.003 0.000 0.193 755 E C 1.688 178.197 176.600 -0.151 0.000 0.985 755 E CA 1.221 57.576 56.400 -0.075 0.000 0.814 755 E CB -0.302 29.368 29.700 -0.051 0.000 0.752 755 E HN 0.678 nan 8.360 nan 0.000 0.466 756 I N 0.188 120.614 120.570 -0.240 0.000 2.353 756 I HA -0.183 3.989 4.170 0.003 0.000 0.248 756 I C 2.043 177.986 176.117 -0.290 0.000 1.119 756 I CA 0.688 61.790 61.300 -0.330 0.000 1.417 756 I CB -0.206 37.411 38.000 -0.637 0.000 1.078 756 I HN 0.166 nan 8.210 nan 0.000 0.421 757 I N 0.009 120.379 120.570 -0.332 0.000 2.188 757 I HA -0.191 3.981 4.170 0.003 0.000 0.237 757 I C 2.576 178.469 176.117 -0.374 0.000 1.073 757 I CA 1.116 62.193 61.300 -0.372 0.000 1.359 757 I CB -0.975 36.705 38.000 -0.533 0.000 1.083 757 I HN 0.101 nan 8.210 nan 0.000 0.412 758 T N 1.394 115.760 114.554 -0.314 0.000 2.656 758 T HA -0.322 4.030 4.350 0.003 0.000 0.262 758 T C 1.705 176.356 174.700 -0.083 0.000 1.070 758 T CA 2.488 64.537 62.100 -0.084 0.000 1.160 758 T CB -0.680 68.174 68.868 -0.022 0.000 0.855 758 T HN 0.434 nan 8.240 nan 0.000 0.456 759 N N 0.145 118.769 118.700 -0.128 0.000 2.038 759 N HA -0.137 4.605 4.740 0.003 0.000 0.192 759 N C 1.780 177.176 175.510 -0.190 0.000 1.080 759 N CA 1.422 54.405 53.050 -0.112 0.000 0.867 759 N CB -0.533 37.897 38.487 -0.095 0.000 1.055 759 N HN 0.224 nan 8.380 nan 0.000 0.430 760 Q N 0.958 120.617 119.800 -0.236 0.000 1.422 760 Q HA -0.222 4.120 4.340 0.003 0.000 0.596 760 Q C 2.273 177.851 176.000 -0.704 0.000 0.997 760 Q CA 2.017 57.603 55.803 -0.361 0.000 0.846 760 Q CB -1.288 27.256 28.738 -0.323 0.000 0.932 760 Q HN 0.623 nan 8.270 nan 0.000 0.348 761 I N 0.886 120.717 120.570 -1.233 0.000 2.210 761 I HA -0.357 3.815 4.170 0.003 0.000 0.249 761 I C -0.651 175.033 176.117 -0.722 0.000 1.047 761 I CA 2.141 62.429 61.300 -1.685 0.000 1.323 761 I CB -2.097 34.535 38.000 -2.279 0.000 1.017 761 I HN 0.336 nan 8.210 nan 0.000 0.427 762 P HA -0.175 nan 4.420 nan 0.000 0.213 762 P C 1.517 178.852 177.300 0.057 0.000 1.170 762 P CA 1.688 64.798 63.100 0.016 0.000 0.889 762 P CB -0.122 31.640 31.700 0.103 0.000 0.782 763 K N 0.559 120.965 120.400 0.011 0.000 1.987 763 K HA -0.249 4.072 4.320 0.003 0.000 0.216 763 K C 2.368 179.058 176.600 0.150 0.000 1.051 763 K CA 2.147 58.469 56.287 0.057 0.000 0.942 763 K CB -2.110 30.405 32.500 0.024 0.000 0.722 763 K HN 0.268 nan 8.250 nan 0.000 0.444 764 Y N 1.065 121.336 120.300 -0.048 0.000 2.446 764 Y HA -0.078 4.474 4.550 0.003 0.000 0.287 764 Y C 0.958 176.834 175.900 -0.040 0.000 1.159 764 Y CA 0.524 58.599 58.100 -0.042 0.000 1.297 764 Y CB -0.203 38.244 38.460 -0.022 0.000 0.974 764 Y HN 0.033 nan 8.280 nan 0.000 0.557 765 S N 1.277 117.225 115.700 0.413 0.000 2.786 765 S HA -0.012 4.460 4.470 0.003 0.000 0.223 765 S C -0.139 174.480 174.600 0.032 0.000 0.956 765 S CA 0.278 58.553 58.200 0.126 0.000 0.961 765 S CB -0.487 62.844 63.200 0.218 0.000 0.784 765 S HN 0.535 nan 8.310 nan 0.000 0.519 766 N N 0.584 119.297 118.700 0.021 0.000 2.480 766 N HA 0.270 5.012 4.740 0.003 0.000 0.281 766 N C 0.769 176.255 175.510 -0.040 0.000 1.381 766 N CA 0.003 53.051 53.050 -0.002 0.000 0.903 766 N CB 0.712 39.210 38.487 0.019 0.000 1.274 766 N HN 0.213 nan 8.380 nan 0.000 0.505 767 G N 1.707 110.452 108.800 -0.091 0.000 2.468 767 G HA2 -0.390 3.572 3.960 0.003 0.000 0.311 767 G HA3 -0.390 3.572 3.960 0.003 0.000 0.311 767 G C 0.878 175.718 174.900 -0.100 0.000 0.942 767 G CA 1.026 46.054 45.100 -0.121 0.000 0.893 767 G HN 0.661 nan 8.290 nan 0.000 0.513 768 N N -1.014 117.644 118.700 -0.071 0.000 2.461 768 N HA 0.072 4.814 4.740 0.003 0.000 0.188 768 N C 0.397 175.852 175.510 -0.091 0.000 1.134 768 N CA 0.087 53.099 53.050 -0.063 0.000 0.878 768 N CB 0.593 39.063 38.487 -0.029 0.000 0.972 768 N HN 0.349 nan 8.380 nan 0.000 0.456 769 I N 1.330 121.823 120.570 -0.129 0.000 2.336 769 I HA 0.110 4.282 4.170 0.003 0.000 0.292 769 I C 0.267 176.228 176.117 -0.260 0.000 0.991 769 I CA -0.627 60.555 61.300 -0.197 0.000 1.227 769 I CB 1.721 39.585 38.000 -0.227 0.000 1.366 769 I HN -0.068 nan 8.210 nan 0.000 0.466 770 K N 7.380 127.619 120.400 -0.269 0.000 2.296 770 K HA 0.302 4.624 4.320 0.003 0.000 0.257 770 K C -0.587 175.810 176.600 -0.339 0.000 1.088 770 K CA -0.532 55.597 56.287 -0.263 0.000 0.980 770 K CB 0.208 32.587 32.500 -0.203 0.000 1.430 770 K HN 0.400 nan 8.250 nan 0.000 0.441 771 K N 4.290 124.421 120.400 -0.448 0.000 2.451 771 K HA 0.061 4.383 4.320 0.003 0.000 0.280 771 K C 0.268 176.683 176.600 -0.308 0.000 1.020 771 K CA -0.120 55.776 56.287 -0.650 0.000 1.008 771 K CB 0.624 32.500 32.500 -1.039 0.000 0.917 771 K HN 0.454 nan 8.250 nan 0.000 0.478 772 L N 3.112 124.296 121.223 -0.065 0.000 2.482 772 L HA 0.404 4.746 4.340 0.003 0.000 0.242 772 L C 0.512 177.363 176.870 -0.032 0.000 1.210 772 L CA -0.408 54.411 54.840 -0.035 0.000 0.819 772 L CB 0.083 42.129 42.059 -0.023 0.000 1.203 772 L HN 0.558 nan 8.230 nan 0.000 0.495 773 L N -1.490 119.573 121.223 -0.268 0.000 2.654 773 L HA 0.302 4.644 4.340 0.003 0.000 0.257 773 L C -0.985 175.454 176.870 -0.717 0.000 1.093 773 L CA -0.360 54.298 54.840 -0.304 0.000 0.903 773 L CB 2.498 44.496 42.059 -0.102 0.000 1.520 773 L HN 0.415 nan 8.230 nan 0.000 0.402 774 F N -1.857 118.025 119.950 -0.113 0.000 2.964 774 F HA 0.303 4.832 4.527 0.004 0.000 0.371 774 F C -0.220 175.124 175.800 -0.760 0.000 1.026 774 F CA -0.244 57.541 58.000 -0.359 0.000 1.106 774 F CB 0.724 39.496 39.000 -0.380 0.000 1.135 774 F HN 0.183 nan 8.300 nan 0.000 0.557 775 H N 0.307 119.473 119.070 0.159 0.000 3.042 775 H HA 0.533 5.090 4.556 0.003 0.000 0.345 775 H C -0.975 174.401 175.328 0.080 0.000 1.052 775 H CA -0.607 55.514 56.048 0.121 0.000 1.311 775 H CB 1.795 31.621 29.762 0.106 0.000 1.810 775 H HN -0.057 nan 8.280 nan 0.000 0.505 776 Q N 0.000 119.898 119.800 0.163 0.000 2.315 776 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 776 Q CA 0.000 55.863 55.803 0.099 0.000 1.022 776 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481