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 3h52_1_A DATA FIRST_RESID 526 DATA SEQUENCE HMLTPTLVSL LEVIEPEVLY AGYDSSVPDS TWRIMTTLNM LGGRQVIAAV DATA SEQUENCE KWAKAIPGFR NLHLDDQMTL LQYSWMSLMA FALGWRSYRQ SSANLLCFAP DATA SEQUENCE DLIINEQRMT LPDMYDQCKH MLYVSSELHR LQVSYEEYLC MKTLLLLSSV DATA SEQUENCE PKDGLKSQAL FDAIRMTYIK ELGKAIVKRE GNSSQNSQRF YQLTKLLDSM DATA SEQUENCE HEVVENLLNY CFQTFLDKTM SIEFPEMLAE IITNQIPXXX XGNIKKLLFH DATA SEQUENCE Q 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 526 H HA 0.000 nan 4.556 nan 0.000 0.296 526 H C 0.000 175.328 175.328 0.000 0.000 0.993 526 H CA 0.000 56.048 56.048 0.000 0.000 1.023 526 H CB 0.000 29.762 29.762 0.000 0.000 1.292 527 M N 0.775 120.376 119.600 0.000 0.000 7.319 527 M HA 0.347 4.826 4.480 -0.001 0.000 0.235 527 M C 0.922 177.222 176.300 0.000 0.000 0.480 527 M CA 2.540 57.840 55.300 0.000 0.000 1.311 527 M CB -1.990 30.610 32.600 0.000 0.000 0.421 527 M HN 2.881 nan 8.290 nan 0.000 0.637 528 L N -1.331 119.892 121.223 0.000 0.000 4.880 528 L HA 0.506 4.845 4.340 -0.001 0.000 0.247 528 L C -0.175 176.695 176.870 -0.000 0.000 1.060 528 L CA 1.602 56.442 54.840 0.000 0.000 0.859 528 L CB -0.526 41.533 42.059 0.000 0.000 1.221 528 L HN 3.132 nan 8.230 nan 0.000 0.193 529 T N 0.758 115.311 114.554 -0.000 0.000 2.982 529 T HA 0.769 5.118 4.350 -0.001 0.000 0.321 529 T C -2.174 172.526 174.700 -0.001 0.000 1.229 529 T CA -0.307 61.793 62.100 -0.000 0.000 1.044 529 T CB 2.135 71.003 68.868 -0.000 0.000 1.184 529 T HN 0.645 nan 8.240 nan 0.000 0.477 530 P HA 0.013 nan 4.420 nan 0.000 0.208 530 P C 0.936 178.236 177.300 -0.001 0.000 1.200 530 P CA 1.311 64.410 63.100 -0.001 0.000 0.924 530 P CB -0.668 31.031 31.700 -0.001 0.000 0.774 531 T N -2.741 111.812 114.554 -0.001 0.000 2.862 531 T HA 0.259 4.608 4.350 -0.001 0.000 0.276 531 T C 1.105 175.804 174.700 -0.001 0.000 0.974 531 T CA -0.761 61.338 62.100 -0.001 0.000 0.966 531 T CB 0.620 69.487 68.868 -0.001 0.000 1.072 531 T HN -0.106 nan 8.240 nan 0.000 0.538 532 L N 1.229 122.451 121.223 -0.001 0.000 2.156 532 L HA 0.054 4.393 4.340 -0.001 0.000 0.208 532 L C 2.439 179.308 176.870 -0.002 0.000 1.095 532 L CA 1.386 56.225 54.840 -0.002 0.000 0.770 532 L CB -0.754 41.304 42.059 -0.002 0.000 0.914 532 L HN 0.727 nan 8.230 nan 0.000 0.439 533 V N -1.401 118.512 119.914 -0.002 0.000 2.427 533 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 533 V C 2.673 178.765 176.094 -0.003 0.000 1.051 533 V CA 1.420 63.719 62.300 -0.003 0.000 1.048 533 V CB -1.700 30.121 31.823 -0.003 0.000 0.666 533 V HN 0.664 nan 8.190 nan 0.000 0.456 534 S N 0.620 116.319 115.700 -0.002 0.000 2.419 534 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 534 S C 1.932 176.531 174.600 -0.002 0.000 1.019 534 S CA 1.621 59.820 58.200 -0.002 0.000 0.982 534 S CB -0.485 62.714 63.200 -0.001 0.000 0.789 534 S HN 0.378 nan 8.310 nan 0.000 0.490 535 L N 1.016 122.238 121.223 -0.002 0.000 2.162 535 L HA 0.405 4.744 4.340 -0.001 0.000 0.205 535 L C 2.219 179.088 176.870 -0.002 0.000 1.086 535 L CA 1.165 56.004 54.840 -0.001 0.000 0.778 535 L CB -1.038 41.020 42.059 -0.001 0.000 0.928 535 L HN 0.356 nan 8.230 nan 0.000 0.446 536 L N -0.738 120.483 121.223 -0.002 0.000 2.141 536 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 536 L C 2.422 179.289 176.870 -0.003 0.000 1.094 536 L CA 1.123 55.961 54.840 -0.003 0.000 0.763 536 L CB -0.318 41.739 42.059 -0.003 0.000 0.908 536 L HN 0.367 nan 8.230 nan 0.000 0.437 537 E N 0.059 120.257 120.200 -0.003 0.000 2.051 537 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 537 E C 2.252 178.850 176.600 -0.003 0.000 0.991 537 E CA 1.286 57.684 56.400 -0.004 0.000 0.799 537 E CB 0.159 29.857 29.700 -0.003 0.000 0.748 537 E HN 0.206 nan 8.360 nan 0.000 0.449 538 V N 2.181 122.094 119.914 -0.002 0.000 2.261 538 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 538 V C 2.432 178.525 176.094 -0.001 0.000 1.047 538 V CA 1.993 64.292 62.300 -0.001 0.000 1.015 538 V CB -0.583 31.240 31.823 -0.001 0.000 0.642 538 V HN 0.510 nan 8.190 nan 0.000 0.446 539 I N -1.090 119.479 120.570 -0.001 0.000 3.291 539 I HA 0.069 4.239 4.170 -0.001 0.000 0.279 539 I C 1.013 177.129 176.117 -0.002 0.000 1.294 539 I CA 0.333 61.633 61.300 -0.001 0.000 1.428 539 I CB -0.334 37.666 38.000 -0.001 0.000 1.070 539 I HN 0.187 nan 8.210 nan 0.000 0.478 540 E N 4.275 124.473 120.200 -0.003 0.000 2.417 540 E HA 0.185 4.534 4.350 -0.001 0.000 0.261 540 E C -2.083 174.514 176.600 -0.004 0.000 1.000 540 E CA -1.659 54.738 56.400 -0.005 0.000 0.919 540 E CB 0.320 30.015 29.700 -0.007 0.000 0.955 540 E HN 0.310 nan 8.360 nan 0.000 0.455 541 P HA 0.111 nan 4.420 nan 0.000 0.279 541 P C -0.558 176.739 177.300 -0.005 0.000 1.252 541 P CA -0.580 62.519 63.100 -0.002 0.000 0.811 541 P CB 0.635 32.334 31.700 -0.001 0.000 1.035 542 E N 0.894 121.094 120.200 0.001 0.000 2.442 542 E HA 0.043 4.392 4.350 -0.001 0.000 0.260 542 E C -0.516 176.076 176.600 -0.013 0.000 1.148 542 E CA -0.278 56.123 56.400 0.001 0.000 0.976 542 E CB -0.058 29.654 29.700 0.020 0.000 0.967 542 E HN 0.164 nan 8.360 nan 0.000 0.454 543 V N 1.457 121.350 119.914 -0.036 0.000 2.686 543 V HA 0.091 4.211 4.120 -0.001 0.000 0.295 543 V C 0.321 176.361 176.094 -0.089 0.000 1.055 543 V CA -0.501 61.741 62.300 -0.097 0.000 1.050 543 V CB 0.247 31.959 31.823 -0.186 0.000 0.984 543 V HN 0.414 nan 8.190 nan 0.000 0.482 544 L N 4.720 125.889 121.223 -0.090 0.000 2.309 544 L HA 0.499 4.839 4.340 -0.001 0.000 0.282 544 L C -0.405 176.419 176.870 -0.077 0.000 1.036 544 L CA -0.153 54.680 54.840 -0.011 0.000 0.806 544 L CB 0.417 42.485 42.059 0.016 0.000 1.220 544 L HN 0.452 nan 8.230 nan 0.000 0.429 545 Y N 0.431 120.747 120.300 0.028 0.000 2.307 545 Y HA 0.405 4.954 4.550 -0.001 0.000 0.324 545 Y C 1.157 177.084 175.900 0.046 0.000 1.238 545 Y CA -0.133 57.990 58.100 0.037 0.000 1.280 545 Y CB 1.492 39.982 38.460 0.049 0.000 1.248 545 Y HN 0.728 nan 8.280 nan 0.000 0.508 546 A N 1.947 124.879 122.820 0.187 0.000 2.119 546 A HA 0.258 4.577 4.320 -0.001 0.000 0.216 546 A C 1.565 179.252 177.584 0.172 0.000 1.152 546 A CA 0.730 52.842 52.037 0.125 0.000 0.708 546 A CB -1.083 17.937 19.000 0.033 0.000 0.805 546 A HN 1.409 nan 8.150 nan 0.000 0.460 547 G N -1.628 107.307 108.800 0.225 0.000 2.324 547 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.292 547 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.292 547 G C -0.300 174.679 174.900 0.133 0.000 1.079 547 G CA 0.389 45.611 45.100 0.204 0.000 1.026 547 G HN 1.052 nan 8.290 nan 0.000 0.506 548 Y N 0.736 121.005 120.300 -0.052 0.000 2.376 548 Y HA 0.558 5.107 4.550 -0.001 0.000 0.326 548 Y C -0.271 175.572 175.900 -0.096 0.000 0.970 548 Y CA -1.719 56.270 58.100 -0.185 0.000 1.248 548 Y CB 1.416 39.776 38.460 -0.168 0.000 1.117 548 Y HN 0.284 nan 8.280 nan 0.000 0.476 549 D N 2.755 122.895 120.400 -0.434 0.000 2.193 549 D HA 0.186 4.826 4.640 -0.001 0.000 0.244 549 D C 0.920 176.910 176.300 -0.516 0.000 1.064 549 D CA -0.010 53.794 54.000 -0.328 0.000 0.845 549 D CB 1.870 42.593 40.800 -0.127 0.000 1.148 549 D HN 0.509 nan 8.370 nan 0.000 0.464 550 S N 2.470 117.945 115.700 -0.376 0.000 2.368 550 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 550 S C 2.037 176.525 174.600 -0.187 0.000 1.030 550 S CA 2.001 60.022 58.200 -0.298 0.000 0.999 550 S CB -0.438 62.675 63.200 -0.144 0.000 0.844 550 S HN 0.583 nan 8.310 nan 0.000 0.459 551 S N 0.845 116.471 115.700 -0.123 0.000 2.359 551 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 551 S C 0.768 175.343 174.600 -0.042 0.000 1.035 551 S CA 1.092 59.254 58.200 -0.063 0.000 1.018 551 S CB -1.022 62.155 63.200 -0.038 0.000 0.876 551 S HN 0.312 nan 8.310 nan 0.000 0.448 552 V N 4.712 124.604 119.914 -0.036 0.000 2.493 552 V HA 0.233 4.352 4.120 -0.001 0.000 0.292 552 V C -2.009 174.094 176.094 0.016 0.000 1.016 552 V CA -1.297 61.020 62.300 0.028 0.000 1.097 552 V CB -0.138 31.755 31.823 0.117 0.000 0.947 552 V HN 0.433 nan 8.190 nan 0.000 0.479 553 P HA 0.140 nan 4.420 nan 0.000 0.269 553 P C 0.477 177.831 177.300 0.090 0.000 1.215 553 P CA -0.284 62.843 63.100 0.045 0.000 0.780 553 P CB 0.643 32.373 31.700 0.050 0.000 0.898 554 D N -0.170 120.276 120.400 0.077 0.000 2.133 554 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 554 D C 1.932 178.329 176.300 0.162 0.000 0.997 554 D CA 1.657 55.727 54.000 0.116 0.000 0.840 554 D CB -0.471 40.379 40.800 0.085 0.000 0.947 554 D HN 0.256 nan 8.370 nan 0.000 0.452 555 S N -1.056 114.713 115.700 0.115 0.000 2.368 555 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 555 S C 1.946 176.611 174.600 0.108 0.000 1.029 555 S CA 1.624 59.885 58.200 0.102 0.000 0.988 555 S CB -0.312 62.931 63.200 0.071 0.000 0.838 555 S HN 0.246 nan 8.310 nan 0.000 0.462 556 T N 1.562 116.184 114.554 0.113 0.000 2.746 556 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 556 T C 1.397 176.174 174.700 0.128 0.000 1.039 556 T CA 1.262 63.423 62.100 0.102 0.000 1.142 556 T CB -0.445 68.483 68.868 0.099 0.000 0.866 556 T HN 0.662 nan 8.240 nan 0.000 0.444 557 W N 2.915 124.222 121.300 0.013 0.000 2.355 557 W HA -0.115 4.544 4.660 -0.001 0.000 0.309 557 W C 2.391 178.920 176.519 0.017 0.000 1.206 557 W CA 1.252 58.607 57.345 0.016 0.000 1.284 557 W CB -0.528 28.949 29.460 0.029 0.000 1.145 557 W HN 0.163 nan 8.180 nan 0.000 0.502 558 R N 0.684 121.335 120.500 0.251 0.000 2.080 558 R HA -0.226 4.113 4.340 -0.001 0.000 0.236 558 R C 2.644 178.928 176.300 -0.025 0.000 1.137 558 R CA 2.419 58.597 56.100 0.130 0.000 0.943 558 R CB -1.062 29.329 30.300 0.152 0.000 0.846 558 R HN 0.321 nan 8.270 nan 0.000 0.431 559 I N 0.050 120.610 120.570 -0.017 0.000 2.179 559 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 559 I C 1.656 177.686 176.117 -0.145 0.000 1.088 559 I CA 1.328 62.589 61.300 -0.065 0.000 1.357 559 I CB 0.072 38.054 38.000 -0.030 0.000 1.051 559 I HN 0.344 nan 8.210 nan 0.000 0.409 560 M N -0.054 119.451 119.600 -0.158 0.000 2.349 560 M HA -0.092 4.387 4.480 -0.001 0.000 0.266 560 M C 2.209 178.329 176.300 -0.301 0.000 1.076 560 M CA 1.357 56.535 55.300 -0.204 0.000 1.126 560 M CB -1.339 31.168 32.600 -0.155 0.000 1.392 560 M HN 0.227 nan 8.290 nan 0.000 0.440 561 T N 0.481 114.779 114.554 -0.427 0.000 2.737 561 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 561 T C 1.768 176.319 174.700 -0.248 0.000 1.038 561 T CA 1.898 63.717 62.100 -0.468 0.000 1.144 561 T CB -0.218 68.259 68.868 -0.651 0.000 0.866 561 T HN 0.376 nan 8.240 nan 0.000 0.434 562 T N 2.384 116.828 114.554 -0.183 0.000 2.867 562 T HA 0.094 4.444 4.350 -0.001 0.000 0.268 562 T C 1.971 176.589 174.700 -0.137 0.000 1.057 562 T CA 0.718 62.747 62.100 -0.118 0.000 1.136 562 T CB -0.339 68.482 68.868 -0.078 0.000 0.874 562 T HN 0.221 nan 8.240 nan 0.000 0.466 563 L N 0.942 122.047 121.223 -0.197 0.000 2.027 563 L HA -0.082 4.257 4.340 -0.001 0.000 0.206 563 L C 2.580 179.358 176.870 -0.153 0.000 1.074 563 L CA 0.940 55.639 54.840 -0.235 0.000 0.745 563 L CB -0.591 41.243 42.059 -0.374 0.000 0.898 563 L HN 0.163 nan 8.230 nan 0.000 0.433 564 N N 0.474 119.085 118.700 -0.149 0.000 2.061 564 N HA -0.232 4.507 4.740 -0.001 0.000 0.193 564 N C 1.855 177.312 175.510 -0.088 0.000 1.030 564 N CA 2.085 55.069 53.050 -0.111 0.000 0.856 564 N CB -0.413 37.991 38.487 -0.140 0.000 1.023 564 N HN 0.448 nan 8.380 nan 0.000 0.424 565 M N -0.945 118.601 119.600 -0.090 0.000 2.175 565 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 565 M C 2.003 178.276 176.300 -0.045 0.000 1.063 565 M CA 1.294 56.557 55.300 -0.061 0.000 1.119 565 M CB -0.602 31.969 32.600 -0.049 0.000 1.377 565 M HN 0.039 nan 8.290 nan 0.000 0.415 566 L N 2.001 123.197 121.223 -0.046 0.000 2.012 566 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 566 L C 2.507 179.373 176.870 -0.006 0.000 1.073 566 L CA 2.379 57.207 54.840 -0.021 0.000 0.748 566 L CB -1.335 40.711 42.059 -0.022 0.000 0.891 566 L HN 0.375 nan 8.230 nan 0.000 0.431 567 G N -0.882 107.909 108.800 -0.016 0.000 2.491 567 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 567 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 567 G C 1.561 176.445 174.900 -0.026 0.000 1.180 567 G CA 0.827 45.934 45.100 0.012 0.000 0.774 567 G HN 0.633 nan 8.290 nan 0.000 0.562 568 G N 0.508 109.271 108.800 -0.061 0.000 2.513 568 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 568 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 568 G C 1.961 176.827 174.900 -0.057 0.000 1.160 568 G CA 1.066 46.114 45.100 -0.085 0.000 0.767 568 G HN 0.484 nan 8.290 nan 0.000 0.571 569 R N -0.203 120.281 120.500 -0.027 0.000 2.115 569 R HA -0.018 4.321 4.340 -0.001 0.000 0.230 569 R C 2.778 179.083 176.300 0.008 0.000 1.111 569 R CA 1.232 57.328 56.100 -0.007 0.000 0.976 569 R CB -0.257 30.045 30.300 0.003 0.000 0.870 569 R HN 0.466 nan 8.270 nan 0.000 0.445 570 Q N 0.046 119.857 119.800 0.018 0.000 2.172 570 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 570 Q C 2.150 178.176 176.000 0.044 0.000 0.964 570 Q CA 1.064 56.893 55.803 0.043 0.000 0.855 570 Q CB 0.208 28.990 28.738 0.073 0.000 0.918 570 Q HN 0.168 nan 8.270 nan 0.000 0.444 571 V N 1.046 120.962 119.914 0.004 0.000 2.307 571 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 571 V C 2.139 178.231 176.094 -0.002 0.000 1.045 571 V CA 1.546 63.829 62.300 -0.029 0.000 1.024 571 V CB -0.478 31.217 31.823 -0.214 0.000 0.651 571 V HN 0.359 nan 8.190 nan 0.000 0.449 572 I N 0.657 121.219 120.570 -0.014 0.000 2.151 572 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 572 I C 2.663 178.810 176.117 0.051 0.000 1.080 572 I CA 1.808 63.114 61.300 0.010 0.000 1.339 572 I CB -0.611 37.392 38.000 0.004 0.000 1.039 572 I HN 0.320 nan 8.210 nan 0.000 0.409 573 A N 0.565 123.420 122.820 0.057 0.000 1.898 573 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 573 A C 2.562 180.228 177.584 0.136 0.000 1.181 573 A CA 1.591 53.679 52.037 0.085 0.000 0.620 573 A CB -0.788 18.249 19.000 0.062 0.000 0.819 573 A HN 0.430 nan 8.150 nan 0.000 0.442 574 A N -0.404 122.488 122.820 0.120 0.000 1.908 574 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 574 A C 2.251 180.022 177.584 0.311 0.000 1.181 574 A CA 1.965 54.118 52.037 0.194 0.000 0.627 574 A CB -0.992 18.099 19.000 0.153 0.000 0.818 574 A HN 0.376 nan 8.150 nan 0.000 0.445 575 V N 0.232 120.259 119.914 0.188 0.000 2.237 575 V HA -0.298 3.822 4.120 -0.001 0.000 0.245 575 V C 2.458 178.633 176.094 0.135 0.000 1.046 575 V CA 2.361 64.751 62.300 0.149 0.000 1.007 575 V CB -0.759 31.121 31.823 0.095 0.000 0.638 575 V HN 0.556 nan 8.190 nan 0.000 0.445 576 K N -1.105 119.371 120.400 0.127 0.000 2.052 576 K HA -0.323 3.996 4.320 -0.001 0.000 0.215 576 K C 1.920 178.597 176.600 0.129 0.000 1.053 576 K CA 2.528 58.881 56.287 0.110 0.000 0.934 576 K CB -0.521 32.042 32.500 0.105 0.000 0.717 576 K HN 0.650 nan 8.250 nan 0.000 0.450 577 W N 1.406 122.700 121.300 -0.010 0.000 2.315 577 W HA -0.309 4.350 4.660 -0.001 0.000 0.323 577 W C 2.305 178.775 176.519 -0.082 0.000 1.233 577 W CA 2.568 59.892 57.345 -0.035 0.000 1.267 577 W CB -0.649 28.787 29.460 -0.039 0.000 1.160 577 W HN 0.138 nan 8.180 nan 0.000 0.474 578 A N 0.746 123.437 122.820 -0.216 0.000 1.917 578 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 578 A C 1.993 179.344 177.584 -0.389 0.000 1.182 578 A CA 2.272 53.884 52.037 -0.709 0.000 0.633 578 A CB -0.881 17.851 19.000 -0.447 0.000 0.819 578 A HN 0.456 nan 8.150 nan 0.000 0.448 579 K N -0.573 119.771 120.400 -0.094 0.000 2.283 579 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 579 K C 1.970 178.545 176.600 -0.042 0.000 1.048 579 K CA 0.921 57.217 56.287 0.016 0.000 0.948 579 K CB -0.227 32.298 32.500 0.043 0.000 0.742 579 K HN 0.482 nan 8.250 nan 0.000 0.458 580 A N 1.245 123.983 122.820 -0.136 0.000 2.169 580 A HA 0.048 4.367 4.320 -0.001 0.000 0.212 580 A C 0.935 178.405 177.584 -0.191 0.000 1.153 580 A CA 0.065 52.025 52.037 -0.129 0.000 0.756 580 A CB -0.036 18.909 19.000 -0.093 0.000 0.813 580 A HN 0.057 nan 8.150 nan 0.000 0.471 581 I N 1.799 122.159 120.570 -0.351 0.000 2.581 581 I HA 0.094 4.263 4.170 -0.001 0.000 0.285 581 I C -2.383 173.705 176.117 -0.048 0.000 1.129 581 I CA -1.804 59.289 61.300 -0.346 0.000 1.397 581 I CB -0.009 37.599 38.000 -0.653 0.000 1.399 581 I HN 0.011 nan 8.210 nan 0.000 0.537 582 P HA 0.063 nan 4.420 nan 0.000 0.267 582 P C 0.954 178.368 177.300 0.191 0.000 1.201 582 P CA 0.839 64.000 63.100 0.102 0.000 0.775 582 P CB 0.674 32.430 31.700 0.093 0.000 0.854 583 G N 1.999 110.871 108.800 0.121 0.000 5.155 583 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.239 583 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.239 583 G C 1.070 176.061 174.900 0.152 0.000 1.409 583 G CA 0.536 45.714 45.100 0.131 0.000 0.927 583 G HN 0.505 nan 8.290 nan 0.000 0.710 584 F N 3.582 123.559 119.950 0.045 0.000 2.063 584 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 584 F C 2.979 178.773 175.800 -0.011 0.000 1.105 584 F CA 3.255 61.259 58.000 0.007 0.000 1.215 584 F CB -0.272 38.676 39.000 -0.086 0.000 0.972 584 F HN 0.484 nan 8.300 nan 0.000 0.483 585 R N 0.223 120.849 120.500 0.210 0.000 2.249 585 R HA -0.151 4.188 4.340 -0.001 0.000 0.230 585 R C 1.412 177.697 176.300 -0.025 0.000 1.121 585 R CA 1.989 58.139 56.100 0.084 0.000 0.997 585 R CB -1.282 29.068 30.300 0.083 0.000 0.867 585 R HN 0.468 nan 8.270 nan 0.000 0.465 586 N N 0.391 119.077 118.700 -0.024 0.000 2.424 586 N HA 0.095 4.835 4.740 -0.001 0.000 0.178 586 N C -0.129 175.343 175.510 -0.063 0.000 1.060 586 N CA -0.268 52.761 53.050 -0.035 0.000 0.901 586 N CB 0.148 38.630 38.487 -0.008 0.000 0.979 586 N HN 0.064 nan 8.380 nan 0.000 0.451 587 L N 1.714 122.864 121.223 -0.122 0.000 2.514 587 L HA -0.037 4.302 4.340 -0.001 0.000 0.280 587 L C 0.781 177.578 176.870 -0.121 0.000 1.223 587 L CA -0.006 54.752 54.840 -0.136 0.000 0.864 587 L CB 0.080 41.973 42.059 -0.276 0.000 1.118 587 L HN 0.310 nan 8.230 nan 0.000 0.494 588 H N 1.701 120.692 119.070 -0.132 0.000 3.092 588 H HA -0.087 4.468 4.556 -0.001 0.000 0.332 588 H C 0.853 176.099 175.328 -0.136 0.000 1.029 588 H CA 0.316 56.298 56.048 -0.111 0.000 1.376 588 H CB 0.666 30.376 29.762 -0.087 0.000 1.329 588 H HN 0.476 nan 8.280 nan 0.000 0.598 589 L N 3.055 124.018 121.223 -0.433 0.000 2.042 589 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 589 L C 1.899 178.731 176.870 -0.063 0.000 1.076 589 L CA 1.658 56.366 54.840 -0.220 0.000 0.749 589 L CB -0.259 41.657 42.059 -0.238 0.000 0.893 589 L HN 0.773 nan 8.230 nan 0.000 0.432 590 D N -0.350 120.106 120.400 0.094 0.000 2.263 590 D HA -0.168 4.471 4.640 -0.001 0.000 0.208 590 D C 1.530 177.830 176.300 -0.001 0.000 0.971 590 D CA 1.043 55.091 54.000 0.080 0.000 0.867 590 D CB -0.147 40.730 40.800 0.129 0.000 0.929 590 D HN 0.409 nan 8.370 nan 0.000 0.492 591 D N 0.976 121.373 120.400 -0.006 0.000 2.103 591 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 591 D C 2.207 178.403 176.300 -0.174 0.000 0.978 591 D CA 0.658 54.585 54.000 -0.121 0.000 0.829 591 D CB -0.218 40.499 40.800 -0.137 0.000 0.981 591 D HN 0.310 nan 8.370 nan 0.000 0.464 592 Q N -0.106 119.554 119.800 -0.233 0.000 2.061 592 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 592 Q C 2.156 178.204 176.000 0.080 0.000 0.984 592 Q CA 1.292 56.985 55.803 -0.183 0.000 0.846 592 Q CB -0.220 28.435 28.738 -0.139 0.000 0.902 592 Q HN 0.192 nan 8.270 nan 0.000 0.421 593 M N 0.638 120.243 119.600 0.009 0.000 2.115 593 M HA -0.188 4.291 4.480 -0.001 0.000 0.258 593 M C 2.050 178.330 176.300 -0.033 0.000 1.071 593 M CA 2.046 57.354 55.300 0.014 0.000 1.100 593 M CB -0.753 31.840 32.600 -0.011 0.000 1.292 593 M HN 0.080 nan 8.290 nan 0.000 0.415 594 T N 1.202 115.676 114.554 -0.133 0.000 2.607 594 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 594 T C 1.704 176.151 174.700 -0.421 0.000 1.049 594 T CA 1.941 63.824 62.100 -0.362 0.000 1.162 594 T CB -0.524 68.109 68.868 -0.390 0.000 0.863 594 T HN 0.245 nan 8.240 nan 0.000 0.424 595 L N 0.662 121.791 121.223 -0.157 0.000 2.013 595 L HA -0.044 4.295 4.340 -0.001 0.000 0.212 595 L C 2.488 179.459 176.870 0.168 0.000 1.073 595 L CA 1.426 56.307 54.840 0.067 0.000 0.753 595 L CB -1.508 40.754 42.059 0.338 0.000 0.890 595 L HN 0.282 nan 8.230 nan 0.000 0.432 596 L N -1.061 120.295 121.223 0.222 0.000 2.043 596 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 596 L C 2.694 179.750 176.870 0.310 0.000 1.075 596 L CA 1.289 56.278 54.840 0.249 0.000 0.752 596 L CB -0.448 41.744 42.059 0.222 0.000 0.891 596 L HN 0.427 nan 8.230 nan 0.000 0.432 597 Q N -1.352 118.574 119.800 0.209 0.000 2.167 597 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 597 Q C 1.991 178.259 176.000 0.447 0.000 0.970 597 Q CA 1.184 57.189 55.803 0.337 0.000 0.855 597 Q CB -0.028 28.792 28.738 0.137 0.000 0.911 597 Q HN 0.513 nan 8.270 nan 0.000 0.438 598 Y N -0.332 120.063 120.300 0.157 0.000 2.475 598 Y HA 0.050 4.599 4.550 -0.002 0.000 0.289 598 Y C 1.874 177.751 175.900 -0.038 0.000 1.121 598 Y CA 0.170 58.298 58.100 0.047 0.000 1.257 598 Y CB 0.368 38.855 38.460 0.046 0.000 1.026 598 Y HN -0.022 nan 8.280 nan 0.000 0.555 599 S N -1.199 114.603 115.700 0.171 0.000 2.632 599 S HA -0.009 4.460 4.470 -0.001 0.000 0.237 599 S C 1.543 176.159 174.600 0.027 0.000 1.037 599 S CA -0.404 57.837 58.200 0.068 0.000 1.009 599 S CB -0.265 63.016 63.200 0.135 0.000 0.974 599 S HN 0.647 nan 8.310 nan 0.000 0.544 600 W N 1.359 122.721 121.300 0.102 0.000 2.358 600 W HA -0.109 4.550 4.660 -0.001 0.000 0.303 600 W C 1.596 178.155 176.519 0.066 0.000 1.208 600 W CA 1.027 58.419 57.345 0.078 0.000 1.274 600 W CB -0.946 28.561 29.460 0.077 0.000 1.138 600 W HN 0.335 nan 8.180 nan 0.000 0.515 601 M N 2.231 121.386 119.600 -0.741 0.000 2.099 601 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 601 M C 2.738 178.922 176.300 -0.193 0.000 1.067 601 M CA 2.608 57.556 55.300 -0.587 0.000 1.124 601 M CB -1.112 30.913 32.600 -0.958 0.000 1.353 601 M HN 0.017 nan 8.290 nan 0.000 0.410 602 S N 0.128 115.708 115.700 -0.200 0.000 2.369 602 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 602 S C 1.915 176.508 174.600 -0.011 0.000 1.043 602 S CA 2.019 60.161 58.200 -0.097 0.000 1.074 602 S CB -0.674 62.446 63.200 -0.132 0.000 0.962 602 S HN 0.570 nan 8.310 nan 0.000 0.433 603 L N 0.431 121.649 121.223 -0.008 0.000 1.963 603 L HA -0.225 4.114 4.340 -0.001 0.000 0.220 603 L C 2.858 179.777 176.870 0.081 0.000 1.076 603 L CA 2.238 57.084 54.840 0.011 0.000 0.772 603 L CB -0.538 41.520 42.059 -0.001 0.000 0.892 603 L HN 0.419 nan 8.230 nan 0.000 0.435 604 M N -1.012 118.656 119.600 0.113 0.000 2.108 604 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 604 M C 2.431 178.826 176.300 0.158 0.000 1.066 604 M CA 1.984 57.372 55.300 0.146 0.000 1.107 604 M CB -0.423 32.314 32.600 0.228 0.000 1.356 604 M HN 0.394 nan 8.290 nan 0.000 0.406 605 A N -0.354 122.555 122.820 0.148 0.000 1.902 605 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 605 A C 1.951 179.651 177.584 0.194 0.000 1.181 605 A CA 1.486 53.614 52.037 0.151 0.000 0.623 605 A CB -0.974 18.096 19.000 0.116 0.000 0.818 605 A HN 0.527 nan 8.150 nan 0.000 0.443 606 F N 0.749 120.732 119.950 0.054 0.000 2.146 606 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 606 F C 2.522 178.446 175.800 0.207 0.000 1.096 606 F CA 0.977 59.031 58.000 0.090 0.000 1.275 606 F CB -0.410 38.596 39.000 0.010 0.000 1.008 606 F HN 0.239 nan 8.300 nan 0.000 0.480 607 A N 0.030 122.990 122.820 0.234 0.000 1.930 607 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 607 A C 2.089 179.769 177.584 0.160 0.000 1.175 607 A CA 1.569 53.749 52.037 0.239 0.000 0.627 607 A CB -1.184 17.914 19.000 0.163 0.000 0.815 607 A HN 0.473 nan 8.150 nan 0.000 0.443 608 L N 0.220 121.504 121.223 0.103 0.000 2.046 608 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 608 L C 2.368 179.214 176.870 -0.041 0.000 1.077 608 L CA 2.278 57.128 54.840 0.017 0.000 0.747 608 L CB -1.068 40.997 42.059 0.010 0.000 0.896 608 L HN 0.297 nan 8.230 nan 0.000 0.432 609 G N -0.691 108.099 108.800 -0.018 0.000 2.491 609 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.218 609 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.218 609 G C 1.466 176.339 174.900 -0.045 0.000 1.180 609 G CA 0.893 45.957 45.100 -0.060 0.000 0.774 609 G HN 0.641 nan 8.290 nan 0.000 0.562 610 W N 1.440 122.600 121.300 -0.234 0.000 2.380 610 W HA -0.034 4.626 4.660 -0.001 0.000 0.317 610 W C 2.676 179.080 176.519 -0.191 0.000 1.196 610 W CA 1.340 58.528 57.345 -0.263 0.000 1.307 610 W CB -0.369 28.723 29.460 -0.612 0.000 1.157 610 W HN 0.149 nan 8.180 nan 0.000 0.483 611 R N 0.361 120.834 120.500 -0.045 0.000 2.134 611 R HA -0.211 4.128 4.340 -0.001 0.000 0.248 611 R C 2.454 178.603 176.300 -0.253 0.000 1.143 611 R CA 2.581 58.591 56.100 -0.151 0.000 0.957 611 R CB -0.752 29.528 30.300 -0.034 0.000 0.867 611 R HN 0.142 nan 8.270 nan 0.000 0.441 612 S N 0.027 115.604 115.700 -0.204 0.000 2.345 612 S HA -0.191 4.278 4.470 -0.001 0.000 0.220 612 S C 1.602 176.063 174.600 -0.231 0.000 1.031 612 S CA 1.312 59.384 58.200 -0.212 0.000 0.996 612 S CB -0.595 62.487 63.200 -0.196 0.000 0.882 612 S HN 0.431 nan 8.310 nan 0.000 0.445 613 Y N 2.749 122.836 120.300 -0.356 0.000 2.139 613 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 613 Y C 2.102 177.739 175.900 -0.438 0.000 1.179 613 Y CA 1.648 59.522 58.100 -0.377 0.000 1.161 613 Y CB -0.303 37.911 38.460 -0.410 0.000 0.970 613 Y HN 0.084 nan 8.280 nan 0.000 0.511 614 R N -0.406 119.573 120.500 -0.868 0.000 2.246 614 R HA -0.025 4.314 4.340 -0.001 0.000 0.199 614 R C 0.899 176.886 176.300 -0.521 0.000 0.984 614 R CA 0.790 56.354 56.100 -0.893 0.000 1.015 614 R CB 0.031 29.753 30.300 -0.964 0.000 0.930 614 R HN 0.315 nan 8.270 nan 0.000 0.475 615 Q N 0.359 119.923 119.800 -0.393 0.000 2.640 615 Q HA 0.169 4.508 4.340 -0.001 0.000 0.389 615 Q C 0.007 175.867 176.000 -0.233 0.000 1.012 615 Q CA -0.288 55.355 55.803 -0.267 0.000 1.060 615 Q CB 0.696 29.308 28.738 -0.210 0.000 1.332 615 Q HN -0.009 nan 8.270 nan 0.000 0.418 616 S N -1.558 113.988 115.700 -0.257 0.000 4.640 616 S HA 0.337 4.806 4.470 -0.001 0.000 0.157 616 S C 0.393 174.870 174.600 -0.204 0.000 0.963 616 S CA 0.718 58.783 58.200 -0.225 0.000 1.235 616 S CB 0.041 63.089 63.200 -0.252 0.000 1.848 616 S HN 0.487 nan 8.310 nan 0.000 0.751 617 S N 0.727 116.288 115.700 -0.232 0.000 1.991 617 S HA -0.187 4.283 4.470 -0.001 0.000 0.246 617 S C 0.271 174.695 174.600 -0.293 0.000 0.933 617 S CA 1.101 59.176 58.200 -0.208 0.000 1.899 617 S CB -1.727 61.394 63.200 -0.132 0.000 1.228 617 S HN 1.819 nan 8.310 nan 0.000 0.496 618 A N 1.402 124.092 122.820 -0.217 0.000 2.545 618 A HA 0.700 5.019 4.320 -0.001 0.000 0.300 618 A C 0.289 177.779 177.584 -0.157 0.000 1.252 618 A CA -0.036 51.886 52.037 -0.191 0.000 0.753 618 A CB 0.158 19.082 19.000 -0.126 0.000 1.144 618 A HN 0.599 nan 8.150 nan 0.000 0.457 619 N N 0.920 119.517 118.700 -0.173 0.000 2.727 619 N HA -0.134 4.605 4.740 -0.001 0.000 0.251 619 N C -0.396 175.046 175.510 -0.113 0.000 1.040 619 N CA 0.835 53.807 53.050 -0.130 0.000 0.712 619 N CB -0.874 37.555 38.487 -0.097 0.000 0.912 619 N HN 0.679 nan 8.380 nan 0.000 0.545 620 L N -0.019 121.124 121.223 -0.133 0.000 2.365 620 L HA 0.621 4.960 4.340 -0.001 0.000 0.267 620 L C 0.611 177.376 176.870 -0.175 0.000 1.033 620 L CA -0.794 53.969 54.840 -0.128 0.000 0.802 620 L CB 1.088 43.074 42.059 -0.123 0.000 1.267 620 L HN -0.019 nan 8.230 nan 0.000 0.457 621 L N 1.302 122.398 121.223 -0.212 0.000 2.316 621 L HA 0.276 4.615 4.340 -0.001 0.000 0.280 621 L C -0.426 176.211 176.870 -0.389 0.000 1.006 621 L CA -0.351 54.251 54.840 -0.397 0.000 0.836 621 L CB 1.727 43.412 42.059 -0.624 0.000 1.221 621 L HN 0.682 nan 8.230 nan 0.000 0.418 622 C N 4.192 123.305 119.300 -0.312 0.000 2.865 622 C HA 0.188 4.648 4.460 -0.001 0.000 0.545 622 C C 1.742 176.660 174.990 -0.119 0.000 1.154 622 C CA -0.516 58.398 59.018 -0.172 0.000 1.375 622 C CB -1.857 25.797 27.740 -0.144 0.000 1.627 622 C HN 0.831 nan 8.230 nan 0.000 0.623 623 F N 2.426 122.368 119.950 -0.013 0.000 2.115 623 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 623 F C 1.669 177.471 175.800 0.003 0.000 1.092 623 F CA 1.776 59.777 58.000 0.001 0.000 1.245 623 F CB 0.016 39.017 39.000 0.002 0.000 0.995 623 F HN 0.641 nan 8.300 nan 0.000 0.481 624 A N -1.998 120.927 122.820 0.176 0.000 2.583 624 A HA 0.491 4.810 4.320 -0.001 0.000 0.289 624 A C -2.075 175.536 177.584 0.046 0.000 1.151 624 A CA -1.045 51.047 52.037 0.093 0.000 0.695 624 A CB 0.295 19.348 19.000 0.087 0.000 1.290 624 A HN -0.197 nan 8.150 nan 0.000 0.419 625 P HA -0.106 nan 4.420 nan 0.000 0.216 625 P C 0.434 177.741 177.300 0.011 0.000 1.153 625 P CA 1.859 64.961 63.100 0.004 0.000 0.848 625 P CB 0.047 31.747 31.700 0.001 0.000 0.787 626 D N -1.588 118.826 120.400 0.023 0.000 2.340 626 D HA 0.024 4.663 4.640 -0.001 0.000 0.220 626 D C 0.253 176.576 176.300 0.037 0.000 1.039 626 D CA 0.162 54.176 54.000 0.024 0.000 0.866 626 D CB -0.374 40.438 40.800 0.021 0.000 0.913 626 D HN 0.095 nan 8.370 nan 0.000 0.523 627 L N 1.042 122.300 121.223 0.059 0.000 2.480 627 L HA 0.425 4.764 4.340 -0.001 0.000 0.253 627 L C -1.559 175.389 176.870 0.130 0.000 1.324 627 L CA -0.723 54.172 54.840 0.091 0.000 0.916 627 L CB 0.580 42.697 42.059 0.097 0.000 1.160 627 L HN -0.085 nan 8.230 nan 0.000 0.503 628 I N 3.615 124.231 120.570 0.077 0.000 2.377 628 I HA 0.422 4.591 4.170 -0.001 0.000 0.293 628 I C -0.283 175.870 176.117 0.060 0.000 0.987 628 I CA -0.551 60.778 61.300 0.048 0.000 1.185 628 I CB 1.873 39.867 38.000 -0.010 0.000 1.341 628 I HN 0.311 nan 8.210 nan 0.000 0.455 629 I N 6.525 127.136 120.570 0.069 0.000 2.354 629 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 629 I C 0.146 176.270 176.117 0.012 0.000 0.989 629 I CA -0.671 60.674 61.300 0.074 0.000 1.188 629 I CB 1.276 39.376 38.000 0.167 0.000 1.342 629 I HN 0.670 nan 8.210 nan 0.000 0.457 630 N N 4.983 123.690 118.700 0.010 0.000 2.347 630 N HA -0.023 4.716 4.740 -0.001 0.000 0.253 630 N C 0.689 176.196 175.510 -0.005 0.000 1.274 630 N CA -0.180 52.864 53.050 -0.011 0.000 0.941 630 N CB 0.804 39.286 38.487 -0.008 0.000 1.200 630 N HN 0.515 nan 8.380 nan 0.000 0.514 631 E N -0.241 119.950 120.200 -0.015 0.000 2.077 631 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 631 E C 1.852 178.462 176.600 0.017 0.000 0.989 631 E CA 1.530 57.926 56.400 -0.006 0.000 0.800 631 E CB -0.228 29.463 29.700 -0.015 0.000 0.746 631 E HN 0.751 nan 8.360 nan 0.000 0.452 632 Q N -0.401 119.407 119.800 0.014 0.000 2.124 632 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 632 Q C 2.157 178.177 176.000 0.034 0.000 0.977 632 Q CA 1.169 56.985 55.803 0.021 0.000 0.850 632 Q CB 0.041 28.787 28.738 0.013 0.000 0.901 632 Q HN 0.075 nan 8.270 nan 0.000 0.429 633 R N -0.165 120.357 120.500 0.037 0.000 2.075 633 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 633 R C 2.084 178.425 176.300 0.067 0.000 1.126 633 R CA 1.513 57.643 56.100 0.050 0.000 0.963 633 R CB -0.270 30.063 30.300 0.054 0.000 0.858 633 R HN 0.424 nan 8.270 nan 0.000 0.435 634 M N -0.441 119.198 119.600 0.066 0.000 2.557 634 M HA -0.064 4.415 4.480 -0.001 0.000 0.259 634 M C 1.884 178.263 176.300 0.130 0.000 1.086 634 M CA 1.092 56.440 55.300 0.079 0.000 1.096 634 M CB -0.073 32.551 32.600 0.040 0.000 1.424 634 M HN -0.024 nan 8.290 nan 0.000 0.488 635 T N 0.933 115.557 114.554 0.118 0.000 2.821 635 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 635 T C 0.674 175.440 174.700 0.111 0.000 1.046 635 T CA 0.596 62.777 62.100 0.134 0.000 1.139 635 T CB -0.155 68.749 68.868 0.060 0.000 0.871 635 T HN 0.063 nan 8.240 nan 0.000 0.454 636 L N 2.284 123.560 121.223 0.088 0.000 2.492 636 L HA 0.091 4.430 4.340 -0.001 0.000 0.280 636 L C -0.984 175.948 176.870 0.103 0.000 1.240 636 L CA -0.861 54.020 54.840 0.069 0.000 0.831 636 L CB -0.069 42.027 42.059 0.062 0.000 1.100 636 L HN -0.005 nan 8.230 nan 0.000 0.505 637 P HA -0.164 nan 4.420 nan 0.000 0.218 637 P C 0.748 178.131 177.300 0.138 0.000 1.149 637 P CA 1.330 64.491 63.100 0.102 0.000 0.817 637 P CB -0.053 31.683 31.700 0.060 0.000 0.785 638 D N -0.668 119.800 120.400 0.113 0.000 2.144 638 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 638 D C 1.622 177.995 176.300 0.121 0.000 0.984 638 D CA 1.284 55.356 54.000 0.120 0.000 0.834 638 D CB -0.591 40.264 40.800 0.092 0.000 0.955 638 D HN 0.118 nan 8.370 nan 0.000 0.465 639 M N -0.761 118.905 119.600 0.110 0.000 2.466 639 M HA 0.022 4.502 4.480 -0.001 0.000 0.265 639 M C 2.082 178.415 176.300 0.056 0.000 1.122 639 M CA 0.141 55.487 55.300 0.078 0.000 1.157 639 M CB -0.971 31.682 32.600 0.089 0.000 1.352 639 M HN 0.007 nan 8.290 nan 0.000 0.464 640 Y N 2.274 122.573 120.300 -0.001 0.000 2.053 640 Y HA -0.314 4.236 4.550 -0.001 0.000 0.277 640 Y C 2.261 178.129 175.900 -0.053 0.000 1.159 640 Y CA 2.399 60.487 58.100 -0.019 0.000 1.125 640 Y CB -0.510 37.949 38.460 -0.001 0.000 0.969 640 Y HN 0.267 nan 8.280 nan 0.000 0.492 641 D N -0.389 119.979 120.400 -0.053 0.000 2.158 641 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 641 D C 1.789 177.924 176.300 -0.275 0.000 0.995 641 D CA 2.049 55.965 54.000 -0.140 0.000 0.846 641 D CB -0.017 40.872 40.800 0.148 0.000 0.941 641 D HN 0.631 nan 8.370 nan 0.000 0.456 642 Q N -0.560 119.016 119.800 -0.373 0.000 2.033 642 Q HA 0.016 4.355 4.340 -0.001 0.000 0.196 642 Q C 2.733 178.632 176.000 -0.169 0.000 0.970 642 Q CA 1.199 56.791 55.803 -0.353 0.000 0.828 642 Q CB -0.589 27.843 28.738 -0.509 0.000 0.895 642 Q HN 0.288 nan 8.270 nan 0.000 0.440 643 C N 1.438 120.631 119.300 -0.178 0.000 2.432 643 C HA -0.054 4.405 4.460 -0.001 0.000 0.282 643 C C 2.382 177.249 174.990 -0.206 0.000 1.388 643 C CA 0.349 59.294 59.018 -0.122 0.000 1.777 643 C CB -0.751 26.950 27.740 -0.066 0.000 1.882 643 C HN 0.501 nan 8.230 nan 0.000 0.520 644 K N 0.714 120.872 120.400 -0.404 0.000 2.059 644 K HA -0.251 4.069 4.320 -0.001 0.000 0.212 644 K C 1.576 177.969 176.600 -0.344 0.000 1.050 644 K CA 2.065 58.059 56.287 -0.488 0.000 0.927 644 K CB -0.270 31.743 32.500 -0.811 0.000 0.714 644 K HN 0.659 nan 8.250 nan 0.000 0.447 645 H N -0.929 118.078 119.070 -0.105 0.000 2.470 645 H HA 0.068 4.623 4.556 -0.001 0.000 0.289 645 H C 1.892 177.245 175.328 0.041 0.000 1.033 645 H CA 1.264 57.293 56.048 -0.031 0.000 1.331 645 H CB 0.166 29.887 29.762 -0.068 0.000 1.414 645 H HN 0.173 nan 8.280 nan 0.000 0.545 646 M N -0.258 119.395 119.600 0.087 0.000 2.287 646 M HA -0.028 4.452 4.480 -0.001 0.000 0.266 646 M C 1.725 178.027 176.300 0.004 0.000 1.079 646 M CA 0.919 56.250 55.300 0.052 0.000 1.146 646 M CB 0.138 32.743 32.600 0.009 0.000 1.374 646 M HN 0.203 nan 8.290 nan 0.000 0.435 647 L N -0.958 120.245 121.223 -0.033 0.000 2.079 647 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 647 L C 2.540 179.403 176.870 -0.012 0.000 1.081 647 L CA 1.444 56.253 54.840 -0.052 0.000 0.752 647 L CB -0.762 41.256 42.059 -0.069 0.000 0.896 647 L HN 0.306 nan 8.230 nan 0.000 0.433 648 Y N -0.326 119.942 120.300 -0.055 0.000 2.193 648 Y HA -0.299 4.250 4.550 -0.001 0.000 0.285 648 Y C 2.441 178.341 175.900 0.000 0.000 1.166 648 Y CA 1.886 59.972 58.100 -0.023 0.000 1.181 648 Y CB -0.198 38.263 38.460 0.002 0.000 0.976 648 Y HN -0.038 nan 8.280 nan 0.000 0.520 649 V N -0.966 118.953 119.914 0.009 0.000 2.379 649 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 649 V C 2.500 178.509 176.094 -0.142 0.000 1.044 649 V CA 2.141 64.411 62.300 -0.049 0.000 1.036 649 V CB -0.546 31.353 31.823 0.127 0.000 0.664 649 V HN 0.600 nan 8.190 nan 0.000 0.453 650 S N 0.436 116.071 115.700 -0.109 0.000 2.359 650 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 650 S C 2.282 176.812 174.600 -0.117 0.000 1.035 650 S CA 2.541 60.675 58.200 -0.110 0.000 1.018 650 S CB -0.582 62.555 63.200 -0.106 0.000 0.876 650 S HN 0.935 nan 8.310 nan 0.000 0.448 651 S N 0.014 115.631 115.700 -0.138 0.000 2.428 651 S HA -0.008 4.461 4.470 -0.001 0.000 0.230 651 S C 1.781 176.298 174.600 -0.138 0.000 1.014 651 S CA 1.258 59.397 58.200 -0.102 0.000 0.957 651 S CB -0.512 62.628 63.200 -0.101 0.000 0.784 651 S HN 0.631 nan 8.310 nan 0.000 0.499 652 E N 1.393 121.427 120.200 -0.277 0.000 2.072 652 E HA 0.094 4.443 4.350 -0.001 0.000 0.190 652 E C 1.931 178.388 176.600 -0.238 0.000 0.982 652 E CA 0.970 57.199 56.400 -0.284 0.000 0.803 652 E CB -0.449 28.995 29.700 -0.425 0.000 0.755 652 E HN 0.589 nan 8.360 nan 0.000 0.453 653 L N 0.273 121.318 121.223 -0.297 0.000 2.079 653 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 653 L C 2.707 179.109 176.870 -0.779 0.000 1.081 653 L CA 1.612 56.143 54.840 -0.516 0.000 0.752 653 L CB -0.675 41.014 42.059 -0.617 0.000 0.896 653 L HN 0.378 nan 8.230 nan 0.000 0.433 654 H N 0.316 119.062 119.070 -0.540 0.000 2.423 654 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 654 H C 2.447 177.709 175.328 -0.110 0.000 1.075 654 H CA 1.349 57.293 56.048 -0.172 0.000 1.342 654 H CB 0.293 30.086 29.762 0.051 0.000 1.395 654 H HN 0.234 nan 8.280 nan 0.000 0.530 655 R N 0.400 120.821 120.500 -0.131 0.000 2.073 655 R HA -0.039 4.300 4.340 -0.001 0.000 0.229 655 R C 1.994 178.214 176.300 -0.132 0.000 1.120 655 R CA 0.915 56.944 56.100 -0.118 0.000 0.967 655 R CB 0.054 30.309 30.300 -0.074 0.000 0.862 655 R HN 0.283 nan 8.270 nan 0.000 0.436 656 L N 1.269 122.406 121.223 -0.143 0.000 2.592 656 L HA 0.103 4.442 4.340 -0.001 0.000 0.227 656 L C 0.066 176.879 176.870 -0.094 0.000 1.127 656 L CA -0.105 54.678 54.840 -0.094 0.000 0.884 656 L CB 0.185 42.204 42.059 -0.066 0.000 1.065 656 L HN 0.148 nan 8.230 nan 0.000 0.457 657 Q N 0.621 120.328 119.800 -0.155 0.000 2.406 657 Q HA -0.179 4.160 4.340 -0.001 0.000 0.339 657 Q C -0.197 175.822 176.000 0.031 0.000 1.337 657 Q CA 0.473 56.241 55.803 -0.058 0.000 0.985 657 Q CB -1.829 26.894 28.738 -0.026 0.000 1.216 657 Q HN 0.215 nan 8.270 nan 0.000 0.415 658 V N 1.600 121.498 119.914 -0.027 0.000 2.585 658 V HA 0.049 4.168 4.120 -0.001 0.000 0.296 658 V C 1.254 177.568 176.094 0.367 0.000 1.035 658 V CA 0.658 63.044 62.300 0.142 0.000 1.084 658 V CB 1.220 33.128 31.823 0.142 0.000 0.953 658 V HN 0.598 nan 8.190 nan 0.000 0.483 659 S N 4.818 120.707 115.700 0.315 0.000 2.603 659 S HA 0.170 4.640 4.470 -0.001 0.000 0.268 659 S C 0.793 175.672 174.600 0.464 0.000 1.317 659 S CA -0.268 58.161 58.200 0.382 0.000 1.012 659 S CB 0.532 63.875 63.200 0.238 0.000 0.926 659 S HN 0.618 nan 8.310 nan 0.000 0.539 660 Y N 1.673 122.181 120.300 0.346 0.000 2.128 660 Y HA -0.145 4.405 4.550 -0.001 0.000 0.284 660 Y C 2.191 178.124 175.900 0.055 0.000 1.154 660 Y CA 2.230 60.398 58.100 0.114 0.000 1.149 660 Y CB -1.010 37.575 38.460 0.208 0.000 0.976 660 Y HN 0.897 nan 8.280 nan 0.000 0.505 661 E N 0.040 120.277 120.200 0.061 0.000 2.097 661 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 661 E C 2.179 178.770 176.600 -0.014 0.000 1.000 661 E CA 1.892 58.266 56.400 -0.042 0.000 0.804 661 E CB -0.193 29.524 29.700 0.029 0.000 0.740 661 E HN 0.591 nan 8.360 nan 0.000 0.454 662 E N -0.654 119.586 120.200 0.067 0.000 2.077 662 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 662 E C 1.896 178.535 176.600 0.064 0.000 0.989 662 E CA 1.226 57.670 56.400 0.074 0.000 0.800 662 E CB -0.186 29.585 29.700 0.118 0.000 0.746 662 E HN 0.394 nan 8.360 nan 0.000 0.452 663 Y N 1.210 121.442 120.300 -0.114 0.000 2.163 663 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 663 Y C 1.894 177.694 175.900 -0.167 0.000 1.136 663 Y CA 1.242 59.230 58.100 -0.185 0.000 1.147 663 Y CB -0.232 37.779 38.460 -0.748 0.000 0.987 663 Y HN -0.070 nan 8.280 nan 0.000 0.509 664 L N -0.449 120.567 121.223 -0.346 0.000 1.990 664 L HA -0.335 4.005 4.340 -0.001 0.000 0.213 664 L C 2.660 179.389 176.870 -0.236 0.000 1.072 664 L CA 1.708 56.309 54.840 -0.398 0.000 0.755 664 L CB -1.046 40.793 42.059 -0.368 0.000 0.889 664 L HN 0.418 nan 8.230 nan 0.000 0.432 665 C N -0.612 118.612 119.300 -0.127 0.000 2.413 665 C HA -0.208 4.252 4.460 -0.001 0.000 0.276 665 C C 2.882 177.811 174.990 -0.101 0.000 1.236 665 C CA 0.803 59.794 59.018 -0.046 0.000 1.735 665 C CB -0.720 27.034 27.740 0.023 0.000 2.031 665 C HN 0.491 nan 8.230 nan 0.000 0.474 666 M N 0.528 120.055 119.600 -0.121 0.000 2.108 666 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 666 M C 2.365 178.467 176.300 -0.331 0.000 1.066 666 M CA 1.787 56.981 55.300 -0.176 0.000 1.107 666 M CB -0.493 32.092 32.600 -0.025 0.000 1.356 666 M HN 0.380 nan 8.290 nan 0.000 0.406 667 K N -0.467 119.741 120.400 -0.321 0.000 2.097 667 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 667 K C 1.664 178.171 176.600 -0.156 0.000 1.049 667 K CA 1.669 57.751 56.287 -0.342 0.000 0.933 667 K CB 0.023 32.226 32.500 -0.496 0.000 0.717 667 K HN 0.267 nan 8.250 nan 0.000 0.442 668 T N 1.731 116.224 114.554 -0.103 0.000 2.701 668 T HA -0.087 4.262 4.350 -0.001 0.000 0.263 668 T C 1.755 176.330 174.700 -0.208 0.000 1.040 668 T CA 1.196 63.204 62.100 -0.153 0.000 1.147 668 T CB -0.189 68.387 68.868 -0.486 0.000 0.865 668 T HN 0.152 nan 8.240 nan 0.000 0.426 669 L N 0.379 121.498 121.223 -0.174 0.000 2.137 669 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 669 L C 2.364 179.183 176.870 -0.084 0.000 1.085 669 L CA 0.783 55.578 54.840 -0.075 0.000 0.760 669 L CB -0.513 41.547 42.059 0.003 0.000 0.893 669 L HN 0.214 nan 8.230 nan 0.000 0.434 670 L N -0.960 120.157 121.223 -0.176 0.000 2.093 670 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 670 L C 2.228 179.065 176.870 -0.055 0.000 1.085 670 L CA 1.325 56.049 54.840 -0.193 0.000 0.755 670 L CB -0.693 41.146 42.059 -0.367 0.000 0.904 670 L HN 0.176 nan 8.230 nan 0.000 0.435 671 L N -0.576 120.642 121.223 -0.008 0.000 2.079 671 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 671 L C 1.630 178.589 176.870 0.149 0.000 1.081 671 L CA 1.837 56.708 54.840 0.053 0.000 0.752 671 L CB -0.464 41.548 42.059 -0.077 0.000 0.896 671 L HN 0.229 nan 8.230 nan 0.000 0.433 672 L N -0.613 120.696 121.223 0.142 0.000 2.728 672 L HA 0.197 4.536 4.340 -0.001 0.000 0.235 672 L C 1.816 178.856 176.870 0.282 0.000 1.197 672 L CA 0.568 55.599 54.840 0.317 0.000 0.992 672 L CB -0.680 41.463 42.059 0.141 0.000 1.263 672 L HN 0.350 nan 8.230 nan 0.000 0.484 673 S N -2.338 113.464 115.700 0.170 0.000 2.503 673 S HA 0.128 4.598 4.470 -0.001 0.000 0.217 673 S C 0.795 175.518 174.600 0.206 0.000 0.999 673 S CA -0.273 57.999 58.200 0.119 0.000 0.914 673 S CB 0.310 63.499 63.200 -0.018 0.000 0.782 673 S HN 0.232 nan 8.310 nan 0.000 0.520 674 S N 1.401 117.240 115.700 0.231 0.000 2.561 674 S HA 0.697 5.167 4.470 -0.001 0.000 0.303 674 S C -0.719 174.032 174.600 0.251 0.000 1.110 674 S CA -0.567 57.757 58.200 0.206 0.000 1.034 674 S CB 1.792 65.109 63.200 0.194 0.000 1.010 674 S HN 0.669 nan 8.310 nan 0.000 0.482 675 V N 1.118 121.107 119.914 0.126 0.000 2.823 675 V HA 0.834 4.953 4.120 -0.001 0.000 0.312 675 V C -2.918 173.250 176.094 0.124 0.000 1.072 675 V CA -2.939 59.392 62.300 0.052 0.000 0.937 675 V CB 1.864 33.582 31.823 -0.174 0.000 1.013 675 V HN 0.593 nan 8.190 nan 0.000 0.430 676 P HA 0.264 nan 4.420 nan 0.000 0.278 676 P C 0.039 177.345 177.300 0.009 0.000 1.238 676 P CA -0.340 62.848 63.100 0.147 0.000 0.794 676 P CB 1.490 33.274 31.700 0.140 0.000 0.955 677 K N 1.156 121.551 120.400 -0.008 0.000 2.211 677 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 677 K C 0.267 176.849 176.600 -0.029 0.000 1.050 677 K CA 1.231 57.500 56.287 -0.030 0.000 0.945 677 K CB -0.131 32.347 32.500 -0.036 0.000 0.732 677 K HN 0.336 nan 8.250 nan 0.000 0.451 678 D N 0.598 120.984 120.400 -0.023 0.000 2.332 678 D HA 0.100 4.739 4.640 -0.001 0.000 0.244 678 D C 0.187 176.461 176.300 -0.044 0.000 1.136 678 D CA 0.589 54.571 54.000 -0.029 0.000 0.884 678 D CB 0.019 40.806 40.800 -0.022 0.000 0.906 678 D HN 0.424 nan 8.370 nan 0.000 0.520 679 G N 0.008 108.775 108.800 -0.056 0.000 2.731 679 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 679 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 679 G C -0.361 174.474 174.900 -0.108 0.000 1.395 679 G CA -0.859 44.193 45.100 -0.079 0.000 0.870 679 G HN 0.233 nan 8.290 nan 0.000 0.591 680 L N 0.818 121.949 121.223 -0.154 0.000 2.439 680 L HA 0.377 4.716 4.340 -0.001 0.000 0.261 680 L C 1.947 178.738 176.870 -0.131 0.000 1.153 680 L CA -0.529 54.209 54.840 -0.171 0.000 0.808 680 L CB 0.876 42.782 42.059 -0.255 0.000 1.126 680 L HN 0.785 nan 8.230 nan 0.000 0.460 681 K N -0.145 120.166 120.400 -0.150 0.000 2.288 681 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 681 K C 0.406 176.939 176.600 -0.112 0.000 1.048 681 K CA 0.620 56.798 56.287 -0.181 0.000 0.956 681 K CB 0.187 32.458 32.500 -0.381 0.000 0.746 681 K HN 0.392 nan 8.250 nan 0.000 0.461 682 S N 1.054 116.718 115.700 -0.060 0.000 2.256 682 S HA 0.145 4.614 4.470 -0.001 0.000 0.210 682 S C 0.456 175.081 174.600 0.042 0.000 1.329 682 S CA -0.398 57.802 58.200 -0.001 0.000 1.267 682 S CB 0.626 63.841 63.200 0.025 0.000 1.086 682 S HN 0.150 nan 8.310 nan 0.000 0.468 683 Q N 1.675 121.488 119.800 0.022 0.000 2.084 683 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 683 Q C 2.269 178.351 176.000 0.136 0.000 0.978 683 Q CA 1.605 57.452 55.803 0.072 0.000 0.844 683 Q CB -0.363 28.387 28.738 0.022 0.000 0.898 683 Q HN 0.697 nan 8.270 nan 0.000 0.426 684 A N 0.362 123.228 122.820 0.077 0.000 1.873 684 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 684 A C 2.288 179.912 177.584 0.066 0.000 1.186 684 A CA 0.955 53.030 52.037 0.063 0.000 0.616 684 A CB -0.714 18.306 19.000 0.032 0.000 0.823 684 A HN 0.312 nan 8.150 nan 0.000 0.442 685 L N -1.870 119.392 121.223 0.066 0.000 1.971 685 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 685 L C 2.430 179.352 176.870 0.085 0.000 1.072 685 L CA 2.175 57.050 54.840 0.058 0.000 0.758 685 L CB -0.683 41.405 42.059 0.048 0.000 0.889 685 L HN 0.514 nan 8.230 nan 0.000 0.433 686 F N 1.095 121.044 119.950 -0.002 0.000 2.087 686 F HA -0.356 4.170 4.527 -0.002 0.000 0.299 686 F C 2.217 178.039 175.800 0.037 0.000 1.100 686 F CA 2.190 60.200 58.000 0.018 0.000 1.226 686 F CB -0.388 38.614 39.000 0.003 0.000 0.983 686 F HN 0.176 nan 8.300 nan 0.000 0.479 687 D N 0.404 120.850 120.400 0.076 0.000 2.092 687 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 687 D C 2.381 178.616 176.300 -0.109 0.000 0.994 687 D CA 1.778 55.760 54.000 -0.030 0.000 0.828 687 D CB -0.831 40.018 40.800 0.082 0.000 0.963 687 D HN 0.407 nan 8.370 nan 0.000 0.450 688 A N 0.311 123.098 122.820 -0.055 0.000 1.969 688 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 688 A C 2.374 179.907 177.584 -0.086 0.000 1.169 688 A CA 0.647 52.649 52.037 -0.058 0.000 0.635 688 A CB -0.613 18.367 19.000 -0.033 0.000 0.810 688 A HN 0.192 nan 8.150 nan 0.000 0.445 689 I N -0.969 119.545 120.570 -0.093 0.000 2.163 689 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 689 I C 2.714 178.809 176.117 -0.037 0.000 1.085 689 I CA 1.894 63.163 61.300 -0.051 0.000 1.347 689 I CB -0.263 37.739 38.000 0.003 0.000 1.044 689 I HN 0.369 nan 8.210 nan 0.000 0.408 690 R N 0.812 121.177 120.500 -0.225 0.000 2.073 690 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 690 R C 2.384 178.665 176.300 -0.031 0.000 1.134 690 R CA 1.561 57.544 56.100 -0.196 0.000 0.952 690 R CB -0.195 29.812 30.300 -0.489 0.000 0.850 690 R HN 0.202 nan 8.270 nan 0.000 0.433 691 M N -0.263 119.302 119.600 -0.059 0.000 2.073 691 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 691 M C 2.107 178.398 176.300 -0.015 0.000 1.070 691 M CA 2.418 57.712 55.300 -0.010 0.000 1.103 691 M CB -0.343 32.240 32.600 -0.028 0.000 1.321 691 M HN 0.275 nan 8.290 nan 0.000 0.405 692 T N -0.399 114.102 114.554 -0.088 0.000 2.635 692 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 692 T C 1.484 176.069 174.700 -0.192 0.000 1.040 692 T CA 1.712 63.699 62.100 -0.189 0.000 1.156 692 T CB -0.581 68.079 68.868 -0.347 0.000 0.863 692 T HN 0.328 nan 8.240 nan 0.000 0.430 693 Y N 0.817 121.106 120.300 -0.019 0.000 2.293 693 Y HA 0.068 4.617 4.550 -0.001 0.000 0.291 693 Y C 2.208 178.130 175.900 0.037 0.000 1.137 693 Y CA 0.105 58.202 58.100 -0.006 0.000 1.202 693 Y CB -0.675 37.771 38.460 -0.025 0.000 0.990 693 Y HN 0.217 nan 8.280 nan 0.000 0.537 694 I N -0.065 120.628 120.570 0.205 0.000 2.226 694 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 694 I C 2.180 178.401 176.117 0.174 0.000 1.100 694 I CA 1.539 62.979 61.300 0.235 0.000 1.374 694 I CB -0.338 37.840 38.000 0.298 0.000 1.057 694 I HN 0.130 nan 8.210 nan 0.000 0.413 695 K N 0.183 120.628 120.400 0.075 0.000 2.148 695 K HA -0.213 4.107 4.320 -0.001 0.000 0.204 695 K C 2.047 178.663 176.600 0.027 0.000 1.050 695 K CA 1.187 57.487 56.287 0.021 0.000 0.942 695 K CB -0.095 32.390 32.500 -0.026 0.000 0.724 695 K HN 0.113 nan 8.250 nan 0.000 0.446 696 E N 1.252 121.469 120.200 0.029 0.000 2.106 696 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 696 E C 1.727 178.372 176.600 0.075 0.000 0.984 696 E CA 0.612 57.034 56.400 0.036 0.000 0.806 696 E CB -0.105 29.621 29.700 0.044 0.000 0.750 696 E HN 0.073 nan 8.360 nan 0.000 0.458 697 L N -0.246 121.044 121.223 0.112 0.000 2.083 697 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 697 L C 2.118 179.075 176.870 0.146 0.000 1.083 697 L CA 2.201 57.110 54.840 0.114 0.000 0.752 697 L CB -0.979 41.143 42.059 0.104 0.000 0.899 697 L HN 0.253 nan 8.230 nan 0.000 0.433 698 G N -0.937 107.958 108.800 0.159 0.000 2.440 698 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 698 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 698 G C 1.707 176.644 174.900 0.062 0.000 1.154 698 G CA 0.883 46.045 45.100 0.104 0.000 0.767 698 G HN 0.396 nan 8.290 nan 0.000 0.552 699 K N 0.490 120.917 120.400 0.045 0.000 2.148 699 K HA 0.109 4.428 4.320 -0.001 0.000 0.204 699 K C 2.894 179.520 176.600 0.043 0.000 1.050 699 K CA 0.840 57.145 56.287 0.031 0.000 0.942 699 K CB -0.141 32.369 32.500 0.017 0.000 0.724 699 K HN 0.282 nan 8.250 nan 0.000 0.446 700 A N 1.271 124.124 122.820 0.055 0.000 1.898 700 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 700 A C 2.076 179.701 177.584 0.068 0.000 1.181 700 A CA 1.191 53.263 52.037 0.058 0.000 0.620 700 A CB -0.470 18.563 19.000 0.055 0.000 0.819 700 A HN 0.158 nan 8.150 nan 0.000 0.442 701 I N -0.440 120.178 120.570 0.080 0.000 2.315 701 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 701 I C 2.166 178.322 176.117 0.066 0.000 1.117 701 I CA 0.803 62.153 61.300 0.083 0.000 1.404 701 I CB -0.189 37.880 38.000 0.114 0.000 1.071 701 I HN 0.121 nan 8.210 nan 0.000 0.419 702 V N 0.981 120.928 119.914 0.055 0.000 2.626 702 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 702 V C 2.466 178.583 176.094 0.039 0.000 1.067 702 V CA 1.630 63.954 62.300 0.039 0.000 1.081 702 V CB -0.660 31.179 31.823 0.027 0.000 0.686 702 V HN 0.401 nan 8.190 nan 0.000 0.468 703 K N 0.112 120.539 120.400 0.045 0.000 2.097 703 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 703 K C 2.355 178.985 176.600 0.051 0.000 1.050 703 K CA 1.455 57.769 56.287 0.046 0.000 0.938 703 K CB -0.027 32.504 32.500 0.051 0.000 0.718 703 K HN 0.358 nan 8.250 nan 0.000 0.442 704 R N 0.282 120.818 120.500 0.059 0.000 2.055 704 R HA -0.015 4.324 4.340 -0.001 0.000 0.221 704 R C 0.500 176.829 176.300 0.049 0.000 1.154 704 R CA 0.560 56.697 56.100 0.061 0.000 0.975 704 R CB 0.092 30.436 30.300 0.075 0.000 0.869 704 R HN 0.076 nan 8.270 nan 0.000 0.437 705 E N -0.246 119.982 120.200 0.048 0.000 3.136 705 E HA 0.129 4.478 4.350 -0.001 0.000 0.271 705 E C 0.387 177.007 176.600 0.033 0.000 1.454 705 E CA 0.340 56.763 56.400 0.039 0.000 1.194 705 E CB -0.096 29.628 29.700 0.041 0.000 1.175 705 E HN 0.420 nan 8.360 nan 0.000 0.726 706 G N -0.292 108.524 108.800 0.026 0.000 2.736 706 G HA2 0.211 4.170 3.960 -0.001 0.000 0.229 706 G HA3 0.211 4.170 3.960 -0.001 0.000 0.229 706 G C 0.061 174.972 174.900 0.019 0.000 1.380 706 G CA -0.208 44.905 45.100 0.021 0.000 1.040 706 G HN 0.505 nan 8.290 nan 0.000 0.568 707 N N -1.848 116.860 118.700 0.013 0.000 2.299 707 N HA 0.062 4.802 4.740 -0.001 0.000 0.246 707 N C 0.669 176.181 175.510 0.004 0.000 1.254 707 N CA 0.399 53.453 53.050 0.007 0.000 0.879 707 N CB 0.832 39.322 38.487 0.004 0.000 1.214 707 N HN 0.279 nan 8.380 nan 0.000 0.510 708 S N -1.031 114.672 115.700 0.006 0.000 2.768 708 S HA 0.251 4.720 4.470 -0.001 0.000 0.246 708 S C 0.672 175.274 174.600 0.004 0.000 1.006 708 S CA 0.146 58.349 58.200 0.004 0.000 1.075 708 S CB -0.671 62.532 63.200 0.005 0.000 0.786 708 S HN 0.402 nan 8.310 nan 0.000 0.468 709 S N -0.135 115.567 115.700 0.003 0.000 3.352 709 S HA 0.229 4.699 4.470 -0.001 0.000 0.242 709 S C 0.709 175.311 174.600 0.003 0.000 1.075 709 S CA 0.374 58.577 58.200 0.005 0.000 1.026 709 S CB -0.411 62.797 63.200 0.012 0.000 1.009 709 S HN 0.474 nan 8.310 nan 0.000 0.429 710 Q N 0.556 120.356 119.800 0.000 0.000 2.402 710 Q HA -0.210 4.129 4.340 -0.001 0.000 0.156 710 Q C -1.085 174.916 176.000 0.001 0.000 0.563 710 Q CA 0.825 56.621 55.803 -0.010 0.000 1.312 710 Q CB -1.775 26.953 28.738 -0.016 0.000 1.149 710 Q HN 0.610 nan 8.270 nan 0.000 1.029 711 N N -0.314 118.400 118.700 0.024 0.000 2.716 711 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 711 N C 0.348 175.913 175.510 0.092 0.000 1.033 711 N CA 1.228 54.312 53.050 0.055 0.000 0.727 711 N CB -1.431 37.093 38.487 0.063 0.000 0.950 711 N HN 0.408 nan 8.380 nan 0.000 0.541 712 S N -0.346 115.397 115.700 0.072 0.000 2.383 712 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 712 S C 1.669 176.377 174.600 0.180 0.000 1.026 712 S CA 1.194 59.458 58.200 0.107 0.000 0.981 712 S CB 0.239 63.472 63.200 0.055 0.000 0.818 712 S HN 0.382 nan 8.310 nan 0.000 0.472 713 Q N 0.748 120.616 119.800 0.113 0.000 2.137 713 Q HA 0.166 4.505 4.340 -0.001 0.000 0.198 713 Q C 2.192 178.296 176.000 0.174 0.000 0.960 713 Q CA 1.101 56.967 55.803 0.105 0.000 0.847 713 Q CB -0.283 28.467 28.738 0.019 0.000 0.915 713 Q HN 0.484 nan 8.270 nan 0.000 0.448 714 R N -0.732 119.855 120.500 0.145 0.000 2.115 714 R HA -0.103 4.236 4.340 -0.001 0.000 0.230 714 R C 1.801 178.193 176.300 0.153 0.000 1.111 714 R CA 0.909 57.087 56.100 0.130 0.000 0.976 714 R CB -0.256 30.103 30.300 0.099 0.000 0.870 714 R HN 0.268 nan 8.270 nan 0.000 0.445 715 F N 0.008 119.994 119.950 0.061 0.000 2.186 715 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 715 F C 1.898 177.744 175.800 0.076 0.000 1.090 715 F CA 1.502 59.517 58.000 0.025 0.000 1.307 715 F CB -0.365 38.642 39.000 0.012 0.000 1.019 715 F HN 0.098 nan 8.300 nan 0.000 0.489 716 Y N 0.720 121.125 120.300 0.177 0.000 2.200 716 Y HA -0.227 4.322 4.550 -0.002 0.000 0.290 716 Y C 2.454 178.378 175.900 0.040 0.000 1.137 716 Y CA 1.948 60.148 58.100 0.167 0.000 1.163 716 Y CB -0.577 37.938 38.460 0.092 0.000 0.988 716 Y HN 0.120 nan 8.280 nan 0.000 0.518 717 Q N 0.319 120.267 119.800 0.246 0.000 2.084 717 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 717 Q C 2.310 178.271 176.000 -0.066 0.000 0.978 717 Q CA 2.072 57.932 55.803 0.095 0.000 0.844 717 Q CB -0.137 28.684 28.738 0.138 0.000 0.898 717 Q HN 0.546 nan 8.270 nan 0.000 0.426 718 L N -0.010 121.147 121.223 -0.109 0.000 2.044 718 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 718 L C 2.726 179.422 176.870 -0.290 0.000 1.075 718 L CA 1.598 56.340 54.840 -0.165 0.000 0.747 718 L CB -0.957 40.999 42.059 -0.173 0.000 0.903 718 L HN 0.441 nan 8.230 nan 0.000 0.435 719 T N -2.271 111.964 114.554 -0.532 0.000 2.720 719 T HA -0.303 4.047 4.350 -0.001 0.000 0.268 719 T C 1.854 176.410 174.700 -0.240 0.000 1.037 719 T CA 1.535 63.234 62.100 -0.668 0.000 1.144 719 T CB -0.307 67.860 68.868 -1.168 0.000 0.864 719 T HN 0.161 nan 8.240 nan 0.000 0.444 720 K N 0.327 120.629 120.400 -0.164 0.000 2.152 720 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 720 K C 2.208 178.794 176.600 -0.023 0.000 1.048 720 K CA 1.111 57.352 56.287 -0.077 0.000 0.933 720 K CB -0.382 31.925 32.500 -0.322 0.000 0.721 720 K HN 0.319 nan 8.250 nan 0.000 0.447 721 L N 1.249 122.451 121.223 -0.035 0.000 2.017 721 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 721 L C 1.745 178.632 176.870 0.029 0.000 1.073 721 L CA 1.546 56.410 54.840 0.038 0.000 0.745 721 L CB -0.411 41.678 42.059 0.050 0.000 0.894 721 L HN 0.199 nan 8.230 nan 0.000 0.432 722 L N -0.569 120.618 121.223 -0.060 0.000 1.990 722 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 722 L C 2.312 179.116 176.870 -0.110 0.000 1.072 722 L CA 1.692 56.448 54.840 -0.140 0.000 0.755 722 L CB -1.082 40.906 42.059 -0.118 0.000 0.889 722 L HN 0.240 nan 8.230 nan 0.000 0.432 723 D N -0.252 120.152 120.400 0.007 0.000 2.203 723 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 723 D C 2.360 178.695 176.300 0.058 0.000 0.997 723 D CA 1.692 55.733 54.000 0.068 0.000 0.863 723 D CB -0.084 40.793 40.800 0.129 0.000 0.928 723 D HN 0.394 nan 8.370 nan 0.000 0.458 724 S N -1.017 114.715 115.700 0.054 0.000 2.470 724 S HA -0.035 4.435 4.470 -0.001 0.000 0.225 724 S C 1.866 176.500 174.600 0.056 0.000 1.006 724 S CA 0.174 58.424 58.200 0.084 0.000 0.934 724 S CB -0.078 63.236 63.200 0.190 0.000 0.778 724 S HN 0.033 nan 8.310 nan 0.000 0.517 725 M N 1.695 121.292 119.600 -0.004 0.000 2.213 725 M HA -0.055 4.424 4.480 -0.001 0.000 0.263 725 M C 1.942 178.189 176.300 -0.088 0.000 1.062 725 M CA 1.303 56.579 55.300 -0.041 0.000 1.105 725 M CB -1.575 30.946 32.600 -0.132 0.000 1.385 725 M HN 0.450 nan 8.290 nan 0.000 0.417 726 H N 0.344 119.389 119.070 -0.041 0.000 2.319 726 H HA -0.148 4.407 4.556 -0.001 0.000 0.297 726 H C 2.023 177.301 175.328 -0.083 0.000 1.097 726 H CA 1.599 57.605 56.048 -0.070 0.000 1.285 726 H CB -0.324 29.398 29.762 -0.068 0.000 1.368 726 H HN 0.516 nan 8.280 nan 0.000 0.495 727 E N 0.208 120.435 120.200 0.044 0.000 2.072 727 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 727 E C 2.446 178.985 176.600 -0.101 0.000 0.985 727 E CA 1.299 57.672 56.400 -0.045 0.000 0.801 727 E CB 0.033 29.688 29.700 -0.075 0.000 0.750 727 E HN 0.368 nan 8.360 nan 0.000 0.452 728 V N -1.112 118.759 119.914 -0.073 0.000 2.490 728 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 728 V C 2.140 178.178 176.094 -0.093 0.000 1.061 728 V CA 1.234 63.497 62.300 -0.062 0.000 1.064 728 V CB -0.505 31.368 31.823 0.082 0.000 0.670 728 V HN 0.008 nan 8.190 nan 0.000 0.461 729 V N 0.366 120.236 119.914 -0.074 0.000 2.346 729 V HA -0.170 3.949 4.120 -0.001 0.000 0.244 729 V C 2.715 178.742 176.094 -0.112 0.000 1.037 729 V CA 2.262 64.503 62.300 -0.099 0.000 1.029 729 V CB -0.596 31.164 31.823 -0.105 0.000 0.663 729 V HN 0.643 nan 8.190 nan 0.000 0.454 730 E N 0.356 120.496 120.200 -0.100 0.000 2.110 730 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 730 E C 2.056 178.576 176.600 -0.133 0.000 0.988 730 E CA 1.367 57.706 56.400 -0.102 0.000 0.804 730 E CB -0.022 29.625 29.700 -0.088 0.000 0.745 730 E HN 0.556 nan 8.360 nan 0.000 0.458 731 N N 0.386 118.949 118.700 -0.228 0.000 2.188 731 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 731 N C 1.917 177.236 175.510 -0.319 0.000 1.018 731 N CA 0.734 53.548 53.050 -0.393 0.000 0.858 731 N CB -0.200 37.735 38.487 -0.920 0.000 0.989 731 N HN 0.214 nan 8.380 nan 0.000 0.426 732 L N 0.006 121.086 121.223 -0.237 0.000 2.056 732 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 732 L C 1.754 178.682 176.870 0.096 0.000 1.078 732 L CA 0.607 55.425 54.840 -0.037 0.000 0.749 732 L CB -0.222 41.821 42.059 -0.026 0.000 0.901 732 L HN 0.100 nan 8.230 nan 0.000 0.433 733 L N -0.523 120.711 121.223 0.018 0.000 2.072 733 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 733 L C 2.249 179.174 176.870 0.091 0.000 1.079 733 L CA 1.512 56.383 54.840 0.051 0.000 0.752 733 L CB -1.375 40.681 42.059 -0.005 0.000 0.906 733 L HN 0.292 nan 8.230 nan 0.000 0.436 734 N N -1.071 117.658 118.700 0.049 0.000 2.166 734 N HA -0.271 4.468 4.740 -0.001 0.000 0.186 734 N C 2.006 177.599 175.510 0.138 0.000 1.019 734 N CA 1.417 54.506 53.050 0.065 0.000 0.856 734 N CB -0.056 38.434 38.487 0.004 0.000 0.993 734 N HN 0.422 nan 8.380 nan 0.000 0.426 735 Y N 1.404 121.726 120.300 0.038 0.000 2.145 735 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 735 Y C 2.621 178.585 175.900 0.106 0.000 1.145 735 Y CA 1.484 59.628 58.100 0.075 0.000 1.148 735 Y CB -0.648 37.851 38.460 0.064 0.000 0.981 735 Y HN 0.046 nan 8.280 nan 0.000 0.507 736 C N 0.180 119.436 119.300 -0.074 0.000 2.422 736 C HA -0.158 4.301 4.460 -0.001 0.000 0.279 736 C C 2.565 177.515 174.990 -0.067 0.000 1.305 736 C CA 1.219 60.137 59.018 -0.168 0.000 1.757 736 C CB -1.913 25.851 27.740 0.039 0.000 1.962 736 C HN 0.740 nan 8.230 nan 0.000 0.499 737 F N 1.477 121.387 119.950 -0.068 0.000 2.163 737 F HA -0.083 4.443 4.527 -0.001 0.000 0.297 737 F C 2.758 178.577 175.800 0.033 0.000 1.094 737 F CA 1.914 59.922 58.000 0.012 0.000 1.290 737 F CB -0.393 38.610 39.000 0.004 0.000 1.017 737 F HN 0.260 nan 8.300 nan 0.000 0.483 738 Q N -1.086 118.839 119.800 0.208 0.000 2.436 738 Q HA -0.084 4.255 4.340 -0.001 0.000 0.209 738 Q C 1.902 177.888 176.000 -0.023 0.000 0.965 738 Q CA 1.676 57.549 55.803 0.117 0.000 0.910 738 Q CB -1.287 27.512 28.738 0.103 0.000 0.980 738 Q HN 0.391 nan 8.270 nan 0.000 0.491 739 T N -1.566 112.884 114.554 -0.172 0.000 3.039 739 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 739 T C 1.470 176.079 174.700 -0.152 0.000 1.052 739 T CA 0.705 62.665 62.100 -0.233 0.000 1.125 739 T CB -0.307 68.245 68.868 -0.526 0.000 0.908 739 T HN 0.598 nan 8.240 nan 0.000 0.473 740 F N 1.511 121.293 119.950 -0.280 0.000 2.134 740 F HA 0.092 4.619 4.527 -0.001 0.000 0.299 740 F C 1.695 177.349 175.800 -0.245 0.000 1.097 740 F CA 1.290 59.107 58.000 -0.305 0.000 1.264 740 F CB -0.212 38.548 39.000 -0.400 0.000 1.001 740 F HN 0.092 nan 8.300 nan 0.000 0.479 741 L N 0.582 121.641 121.223 -0.274 0.000 2.141 741 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 741 L C 2.568 179.310 176.870 -0.214 0.000 1.094 741 L CA 1.503 56.181 54.840 -0.269 0.000 0.763 741 L CB -1.600 40.450 42.059 -0.014 0.000 0.908 741 L HN 0.407 nan 8.230 nan 0.000 0.437 742 D N -0.380 119.927 120.400 -0.156 0.000 2.309 742 D HA -0.129 4.510 4.640 -0.001 0.000 0.212 742 D C 1.392 177.610 176.300 -0.136 0.000 0.968 742 D CA 0.719 54.654 54.000 -0.109 0.000 0.882 742 D CB -0.259 40.499 40.800 -0.069 0.000 0.918 742 D HN 0.128 nan 8.370 nan 0.000 0.503 743 K N 1.276 121.544 120.400 -0.219 0.000 2.737 743 K HA 0.260 4.579 4.320 -0.001 0.000 0.251 743 K C 0.574 177.065 176.600 -0.183 0.000 1.280 743 K CA 0.215 56.380 56.287 -0.204 0.000 1.219 743 K CB -0.552 31.783 32.500 -0.275 0.000 1.587 743 K HN 0.554 nan 8.250 nan 0.000 0.279 744 T N 0.719 115.198 114.554 -0.126 0.000 2.851 744 T HA 0.220 4.569 4.350 -0.001 0.000 0.298 744 T C 1.055 175.719 174.700 -0.060 0.000 0.977 744 T CA -0.199 61.847 62.100 -0.090 0.000 1.126 744 T CB 0.307 69.135 68.868 -0.066 0.000 0.916 744 T HN 0.347 nan 8.240 nan 0.000 0.529 745 M N 2.284 121.856 119.600 -0.047 0.000 2.920 745 M HA -0.193 4.287 4.480 -0.001 0.000 0.186 745 M C 1.024 177.302 176.300 -0.035 0.000 0.634 745 M CA 1.446 56.721 55.300 -0.042 0.000 0.709 745 M CB -2.499 30.077 32.600 -0.040 0.000 2.552 745 M HN 1.194 nan 8.290 nan 0.000 0.289 746 S N 0.517 116.206 115.700 -0.018 0.000 3.225 746 S HA 0.027 4.496 4.470 -0.001 0.000 0.378 746 S C 1.248 175.855 174.600 0.012 0.000 1.190 746 S CA 0.348 58.550 58.200 0.002 0.000 1.104 746 S CB -0.013 63.192 63.200 0.007 0.000 0.795 746 S HN 0.489 nan 8.310 nan 0.000 0.517 747 I N 2.637 123.192 120.570 -0.026 0.000 2.394 747 I HA 0.026 4.195 4.170 -0.001 0.000 0.251 747 I C 1.725 177.851 176.117 0.015 0.000 1.136 747 I CA 1.882 63.134 61.300 -0.080 0.000 1.425 747 I CB -0.573 37.388 38.000 -0.065 0.000 1.079 747 I HN 0.896 nan 8.210 nan 0.000 0.425 748 E N 0.867 121.122 120.200 0.091 0.000 1.986 748 E HA 0.173 4.522 4.350 -0.001 0.000 0.264 748 E C -0.469 176.241 176.600 0.182 0.000 1.023 748 E CA -0.655 55.856 56.400 0.185 0.000 0.834 748 E CB -0.685 29.183 29.700 0.280 0.000 1.111 748 E HN 0.231 nan 8.360 nan 0.000 0.417 749 F N 4.423 124.398 119.950 0.042 0.000 2.529 749 F HA 0.332 4.858 4.527 -0.001 0.000 0.365 749 F C -1.499 174.339 175.800 0.063 0.000 1.102 749 F CA -2.052 55.965 58.000 0.028 0.000 1.271 749 F CB 1.426 40.439 39.000 0.021 0.000 1.120 749 F HN 0.253 nan 8.300 nan 0.000 0.579 750 P HA 0.116 nan 4.420 nan 0.000 0.232 750 P C -0.104 176.952 177.300 -0.406 0.000 1.814 750 P CA 0.042 62.906 63.100 -0.393 0.000 1.085 750 P CB 0.539 32.062 31.700 -0.294 0.000 1.901 751 E N 1.018 121.133 120.200 -0.141 0.000 2.274 751 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 751 E C 1.608 178.189 176.600 -0.032 0.000 0.996 751 E CA 0.854 57.269 56.400 0.024 0.000 0.840 751 E CB 0.081 29.896 29.700 0.190 0.000 0.772 751 E HN 0.377 nan 8.360 nan 0.000 0.491 752 M N 0.180 119.748 119.600 -0.053 0.000 2.086 752 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 752 M C 2.282 178.548 176.300 -0.057 0.000 1.067 752 M CA 1.321 56.587 55.300 -0.056 0.000 1.116 752 M CB -0.717 31.840 32.600 -0.071 0.000 1.348 752 M HN 0.142 nan 8.290 nan 0.000 0.407 753 L N -0.692 120.484 121.223 -0.079 0.000 2.552 753 L HA -0.038 4.301 4.340 -0.001 0.000 0.227 753 L C 2.455 179.201 176.870 -0.206 0.000 1.146 753 L CA 0.285 55.076 54.840 -0.081 0.000 0.858 753 L CB -0.693 41.333 42.059 -0.055 0.000 0.969 753 L HN 0.228 nan 8.230 nan 0.000 0.451 754 A N -0.268 122.404 122.820 -0.247 0.000 1.973 754 A HA -0.029 4.290 4.320 -0.001 0.000 0.210 754 A C 2.111 179.567 177.584 -0.214 0.000 1.200 754 A CA 0.292 52.072 52.037 -0.428 0.000 0.707 754 A CB -0.048 18.792 19.000 -0.267 0.000 0.862 754 A HN 0.291 nan 8.150 nan 0.000 0.461 755 E N 0.143 120.288 120.200 -0.091 0.000 2.153 755 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 755 E C 1.596 178.195 176.600 -0.001 0.000 0.988 755 E CA 1.053 57.430 56.400 -0.037 0.000 0.811 755 E CB -0.260 29.423 29.700 -0.029 0.000 0.746 755 E HN 0.647 nan 8.360 nan 0.000 0.466 756 I N 1.066 121.647 120.570 0.018 0.000 2.530 756 I HA -0.228 3.941 4.170 -0.001 0.000 0.257 756 I C 1.538 177.725 176.117 0.116 0.000 1.179 756 I CA 0.515 61.907 61.300 0.152 0.000 1.440 756 I CB -0.080 38.030 38.000 0.184 0.000 1.087 756 I HN 0.186 nan 8.210 nan 0.000 0.440 757 I N -0.298 120.260 120.570 -0.020 0.000 3.226 757 I HA -0.062 4.107 4.170 -0.001 0.000 0.277 757 I C 2.360 178.488 176.117 0.017 0.000 1.243 757 I CA 0.868 62.153 61.300 -0.025 0.000 1.459 757 I CB -1.711 36.172 38.000 -0.195 0.000 1.093 757 I HN 0.130 nan 8.210 nan 0.000 0.453 758 T N 1.689 116.253 114.554 0.016 0.000 2.639 758 T HA -0.144 4.205 4.350 -0.001 0.000 0.261 758 T C 2.004 176.762 174.700 0.095 0.000 1.053 758 T CA 2.013 64.139 62.100 0.043 0.000 1.158 758 T CB -0.901 67.983 68.868 0.028 0.000 0.863 758 T HN 0.568 nan 8.240 nan 0.000 0.413 759 N N 1.172 119.956 118.700 0.140 0.000 2.550 759 N HA -0.011 4.728 4.740 -0.001 0.000 0.186 759 N C 0.730 176.411 175.510 0.284 0.000 1.110 759 N CA 0.596 53.777 53.050 0.218 0.000 0.912 759 N CB -0.293 38.346 38.487 0.254 0.000 0.968 759 N HN 0.354 nan 8.380 nan 0.000 0.448 760 Q N -0.558 119.373 119.800 0.217 0.000 2.397 760 Q HA 0.585 4.924 4.340 -0.001 0.000 0.260 760 Q C -1.030 175.021 176.000 0.084 0.000 1.002 760 Q CA -0.146 55.743 55.803 0.143 0.000 0.716 760 Q CB 0.835 29.636 28.738 0.104 0.000 1.258 760 Q HN 0.684 nan 8.270 nan 0.000 0.477 761 I N 1.237 121.843 120.570 0.059 0.000 2.608 761 I HA 0.239 4.408 4.170 -0.001 0.000 0.250 761 I C -2.336 173.786 176.117 0.009 0.000 1.626 761 I CA -1.254 60.067 61.300 0.036 0.000 0.913 761 I CB -0.080 37.959 38.000 0.065 0.000 1.540 761 I HN 0.326 nan 8.210 nan 0.000 0.488 768 N N -0.062 118.610 118.700 -0.048 0.000 2.290 768 N HA 0.452 5.191 4.740 -0.001 0.000 0.179 768 N C 1.907 177.359 175.510 -0.097 0.000 1.016 768 N CA 1.316 54.349 53.050 -0.029 0.000 0.871 768 N CB -0.365 38.156 38.487 0.057 0.000 0.987 768 N HN 1.933 nan 8.380 nan 0.000 0.431 769 I N 1.207 121.627 120.570 -0.250 0.000 2.845 769 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 769 I C 0.553 176.501 176.117 -0.282 0.000 1.202 769 I CA 0.141 61.153 61.300 -0.481 0.000 1.406 769 I CB -1.262 36.312 38.000 -0.710 0.000 1.383 769 I HN 0.638 nan 8.210 nan 0.000 0.549 770 K N 5.954 126.232 120.400 -0.204 0.000 2.316 770 K HA 0.526 4.845 4.320 -0.001 0.000 0.267 770 K C -0.137 176.359 176.600 -0.173 0.000 1.025 770 K CA -0.620 55.571 56.287 -0.160 0.000 0.896 770 K CB 0.551 32.993 32.500 -0.097 0.000 1.124 770 K HN 0.775 nan 8.250 nan 0.000 0.451 771 K N 4.188 124.424 120.400 -0.273 0.000 2.383 771 K HA 0.155 4.474 4.320 -0.001 0.000 0.286 771 K C -0.457 176.021 176.600 -0.203 0.000 1.051 771 K CA -0.112 55.925 56.287 -0.417 0.000 0.974 771 K CB 0.619 32.536 32.500 -0.971 0.000 0.968 771 K HN 0.457 nan 8.250 nan 0.000 0.475 772 L N 5.244 126.448 121.223 -0.031 0.000 2.278 772 L HA 0.261 4.600 4.340 -0.001 0.000 0.287 772 L C -0.390 176.439 176.870 -0.068 0.000 1.072 772 L CA -0.408 54.399 54.840 -0.056 0.000 0.819 772 L CB 0.163 42.189 42.059 -0.055 0.000 1.176 772 L HN 0.399 nan 8.230 nan 0.000 0.435 773 L N 3.032 124.187 121.223 -0.115 0.000 2.307 773 L HA 0.311 4.650 4.340 -0.001 0.000 0.284 773 L C 0.448 177.203 176.870 -0.192 0.000 1.023 773 L CA -0.448 54.344 54.840 -0.079 0.000 0.810 773 L CB 1.682 43.739 42.059 -0.003 0.000 1.231 773 L HN 0.468 nan 8.230 nan 0.000 0.423 774 F N 0.692 120.557 119.950 -0.141 0.000 2.259 774 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 774 F C 1.012 176.492 175.800 -0.534 0.000 1.088 774 F CA 0.673 58.471 58.000 -0.337 0.000 1.358 774 F CB 0.049 38.751 39.000 -0.497 0.000 1.040 774 F HN 0.395 nan 8.300 nan 0.000 0.505 775 H N 0.139 119.307 119.070 0.163 0.000 2.744 775 H HA 0.283 4.839 4.556 -0.001 0.000 0.339 775 H C -0.305 175.062 175.328 0.065 0.000 1.004 775 H CA -0.789 55.319 56.048 0.100 0.000 1.257 775 H CB 0.908 30.693 29.762 0.039 0.000 1.552 775 H HN 0.203 nan 8.280 nan 0.000 0.522 776 Q N 0.000 119.895 119.800 0.159 0.000 2.315 776 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 776 Q CA 0.000 55.860 55.803 0.094 0.000 1.022 776 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481