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_A 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 0.000 175.999 176.000 -0.002 0.000 1.003 527 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 527 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 528 L N 1.215 122.437 121.223 -0.002 0.000 3.608 528 L HA -0.259 4.083 4.340 0.004 0.000 0.422 528 L C 0.502 177.369 176.870 -0.005 0.000 1.260 528 L CA 1.895 56.732 54.840 -0.005 0.000 0.889 528 L CB -3.216 38.838 42.059 -0.008 0.000 1.821 528 L HN 1.102 nan 8.230 nan 0.000 0.884 529 T N -2.983 111.570 114.554 -0.002 0.000 0.541 529 T HA -0.125 4.228 4.350 0.004 0.000 0.774 529 T C -2.316 172.385 174.700 0.000 0.000 0.992 529 T CA 0.057 62.157 62.100 -0.000 0.000 4.077 529 T CB -1.274 67.593 68.868 -0.001 0.000 2.303 529 T HN 0.201 nan 8.240 nan 0.000 0.398 530 P HA 0.187 nan 4.420 nan 0.000 0.257 530 P C 0.374 177.673 177.300 -0.001 0.000 1.162 530 P CA 0.427 63.529 63.100 0.003 0.000 0.762 530 P CB -0.187 31.517 31.700 0.005 0.000 0.753 531 T N 3.895 118.449 114.554 0.000 0.000 2.910 531 T HA 0.065 4.417 4.350 0.004 0.000 0.293 531 T C 1.459 176.161 174.700 0.002 0.000 1.015 531 T CA -0.404 61.695 62.100 -0.003 0.000 1.094 531 T CB 0.646 69.512 68.868 -0.002 0.000 0.968 531 T HN 0.208 nan 8.240 nan 0.000 0.521 532 L N 4.113 125.336 121.223 0.001 0.000 2.275 532 L HA -0.003 4.339 4.340 0.004 0.000 0.215 532 L C 2.139 179.038 176.870 0.048 0.000 1.119 532 L CA 1.441 56.296 54.840 0.025 0.000 0.790 532 L CB -0.652 41.406 42.059 -0.001 0.000 0.919 532 L HN 0.589 nan 8.230 nan 0.000 0.443 533 V N -0.647 119.280 119.914 0.021 0.000 2.239 533 V HA -0.219 3.903 4.120 0.004 0.000 0.242 533 V C 2.526 178.601 176.094 -0.032 0.000 1.038 533 V CA 1.636 63.933 62.300 -0.005 0.000 1.002 533 V CB -0.896 30.916 31.823 -0.019 0.000 0.641 533 V HN 0.699 nan 8.190 nan 0.000 0.449 534 S N -0.086 115.602 115.700 -0.019 0.000 2.520 534 S HA -0.191 4.281 4.470 0.004 0.000 0.249 534 S C 1.681 176.279 174.600 -0.004 0.000 0.983 534 S CA 1.692 59.884 58.200 -0.013 0.000 0.958 534 S CB -0.547 62.655 63.200 0.004 0.000 0.750 534 S HN 0.386 nan 8.310 nan 0.000 0.527 535 L N 1.242 122.464 121.223 -0.002 0.000 2.056 535 L HA 0.311 4.654 4.340 0.004 0.000 0.202 535 L C 2.229 179.103 176.870 0.005 0.000 1.086 535 L CA 1.333 56.178 54.840 0.008 0.000 0.758 535 L CB -0.693 41.376 42.059 0.016 0.000 0.912 535 L HN 0.297 nan 8.230 nan 0.000 0.446 536 L N -0.044 121.174 121.223 -0.008 0.000 2.197 536 L HA -0.272 4.071 4.340 0.004 0.000 0.215 536 L C 2.456 179.338 176.870 0.020 0.000 1.095 536 L CA 1.737 56.582 54.840 0.008 0.000 0.764 536 L CB -0.928 41.112 42.059 -0.032 0.000 0.897 536 L HN 0.522 nan 8.230 nan 0.000 0.436 537 E N 0.784 120.950 120.200 -0.057 0.000 2.077 537 E HA -0.200 4.152 4.350 0.004 0.000 0.193 537 E C 2.118 178.756 176.600 0.063 0.000 0.989 537 E CA 1.823 58.177 56.400 -0.078 0.000 0.800 537 E CB 0.056 29.695 29.700 -0.102 0.000 0.746 537 E HN 0.414 nan 8.360 nan 0.000 0.452 538 V N -0.178 119.774 119.914 0.063 0.000 3.052 538 V HA 0.039 4.161 4.120 0.004 0.000 0.254 538 V C 2.103 178.258 176.094 0.101 0.000 1.100 538 V CA 0.974 63.324 62.300 0.083 0.000 1.112 538 V CB -0.433 31.427 31.823 0.061 0.000 0.738 538 V HN 0.486 nan 8.190 nan 0.000 0.469 539 I N 0.017 120.653 120.570 0.110 0.000 3.578 539 I HA 0.252 4.425 4.170 0.004 0.000 0.295 539 I C 1.032 177.346 176.117 0.329 0.000 1.280 539 I CA 0.246 61.639 61.300 0.154 0.000 1.347 539 I CB -0.160 37.872 38.000 0.053 0.000 1.051 539 I HN 0.362 nan 8.210 nan 0.000 0.460 540 E N 4.328 124.685 120.200 0.262 0.000 2.417 540 E HA 0.182 4.534 4.350 0.004 0.000 0.261 540 E C -1.988 174.683 176.600 0.119 0.000 1.000 540 E CA -2.012 54.499 56.400 0.185 0.000 0.919 540 E CB 0.230 30.009 29.700 0.132 0.000 0.955 540 E HN 0.316 nan 8.360 nan 0.000 0.455 541 P HA 0.019 nan 4.420 nan 0.000 0.271 541 P C -0.855 176.460 177.300 0.024 0.000 1.244 541 P CA 0.080 63.196 63.100 0.027 0.000 0.793 541 P CB 0.536 32.214 31.700 -0.036 0.000 0.984 542 E N -0.063 120.155 120.200 0.030 0.000 2.145 542 E HA 0.281 4.634 4.350 0.004 0.000 0.270 542 E C -0.233 176.361 176.600 -0.010 0.000 0.906 542 E CA -1.156 55.257 56.400 0.022 0.000 0.761 542 E CB 1.554 31.279 29.700 0.042 0.000 1.116 542 E HN 0.320 nan 8.360 nan 0.000 0.408 543 V N 2.092 121.979 119.914 -0.045 0.000 2.960 543 V HA -0.141 3.981 4.120 0.004 0.000 0.282 543 V C -0.160 175.841 176.094 -0.156 0.000 1.420 543 V CA 0.543 62.776 62.300 -0.112 0.000 1.448 543 V CB -0.276 31.442 31.823 -0.175 0.000 0.886 543 V HN 0.532 nan 8.190 nan 0.000 0.522 544 L N 4.111 125.238 121.223 -0.161 0.000 2.332 544 L HA 0.611 4.953 4.340 0.004 0.000 0.269 544 L C -0.601 176.102 176.870 -0.277 0.000 1.016 544 L CA -0.804 53.964 54.840 -0.121 0.000 0.809 544 L CB 1.623 43.676 42.059 -0.010 0.000 1.280 544 L HN 0.660 nan 8.230 nan 0.000 0.447 545 Y N -0.253 120.067 120.300 0.033 0.000 2.330 545 Y HA 0.332 4.884 4.550 0.004 0.000 0.336 545 Y C 0.955 176.879 175.900 0.040 0.000 1.036 545 Y CA -0.196 57.925 58.100 0.034 0.000 1.125 545 Y CB 1.878 40.356 38.460 0.029 0.000 1.194 545 Y HN 0.685 nan 8.280 nan 0.000 0.469 546 A N 3.020 125.934 122.820 0.157 0.000 1.873 546 A HA 0.083 4.405 4.320 0.004 0.000 0.218 546 A C 1.930 179.599 177.584 0.140 0.000 1.193 546 A CA 1.843 53.947 52.037 0.113 0.000 0.629 546 A CB -1.263 17.788 19.000 0.084 0.000 0.826 546 A HN 1.624 nan 8.150 nan 0.000 0.447 547 G N -3.332 105.574 108.800 0.177 0.000 2.130 547 G HA2 -0.265 3.697 3.960 0.004 0.000 0.216 547 G HA3 -0.265 3.697 3.960 0.004 0.000 0.216 547 G C 0.033 175.007 174.900 0.124 0.000 0.999 547 G CA 0.137 45.312 45.100 0.125 0.000 0.686 547 G HN 0.834 nan 8.290 nan 0.000 0.515 548 Y N 0.913 121.217 120.300 0.007 0.000 2.480 548 Y HA 0.333 4.886 4.550 0.004 0.000 0.338 548 Y C 1.460 177.343 175.900 -0.028 0.000 1.220 548 Y CA 0.576 58.660 58.100 -0.027 0.000 1.430 548 Y CB 0.774 39.216 38.460 -0.030 0.000 1.311 548 Y HN 0.159 nan 8.280 nan 0.000 0.575 549 D N 1.507 121.541 120.400 -0.610 0.000 2.249 549 D HA -0.118 4.524 4.640 0.004 0.000 0.205 549 D C 1.574 177.620 176.300 -0.423 0.000 0.962 549 D CA 1.466 55.199 54.000 -0.444 0.000 0.860 549 D CB 0.253 40.806 40.800 -0.412 0.000 0.955 549 D HN 0.854 nan 8.370 nan 0.000 0.505 550 S N -0.223 115.050 115.700 -0.712 0.000 4.158 550 S HA -0.406 4.067 4.470 0.004 0.000 0.535 550 S C 1.827 176.328 174.600 -0.164 0.000 1.843 550 S CA 2.740 60.810 58.200 -0.216 0.000 4.225 550 S CB -1.876 61.328 63.200 0.008 0.000 0.460 550 S HN 0.292 nan 8.310 nan 0.000 0.454 551 S N 2.750 118.378 115.700 -0.120 0.000 2.444 551 S HA -0.206 4.266 4.470 0.004 0.000 0.274 551 S C 1.235 175.780 174.600 -0.091 0.000 1.130 551 S CA 1.828 59.976 58.200 -0.087 0.000 1.243 551 S CB -1.385 61.764 63.200 -0.085 0.000 1.166 551 S HN 1.432 nan 8.310 nan 0.000 0.439 552 V N 4.933 124.768 119.914 -0.133 0.000 2.458 552 V HA 0.097 4.219 4.120 0.004 0.000 0.287 552 V C -2.023 174.015 176.094 -0.093 0.000 1.009 552 V CA -1.206 61.028 62.300 -0.110 0.000 1.091 552 V CB -0.704 31.036 31.823 -0.139 0.000 0.960 552 V HN 0.227 nan 8.190 nan 0.000 0.476 553 P HA -0.116 nan 4.420 nan 0.000 0.267 553 P C -0.221 177.071 177.300 -0.014 0.000 1.158 553 P CA 0.488 63.576 63.100 -0.019 0.000 0.756 553 P CB 0.250 31.944 31.700 -0.009 0.000 0.766 554 D N 0.691 121.108 120.400 0.029 0.000 2.423 554 D HA 0.135 4.777 4.640 0.004 0.000 0.238 554 D C 0.406 176.714 176.300 0.014 0.000 1.142 554 D CA 0.732 54.774 54.000 0.069 0.000 0.884 554 D CB 0.280 41.128 40.800 0.080 0.000 1.199 554 D HN 0.107 nan 8.370 nan 0.000 0.438 555 S N 0.452 116.137 115.700 -0.024 0.000 2.557 555 S HA 0.268 4.740 4.470 0.004 0.000 0.291 555 S C 1.098 175.630 174.600 -0.112 0.000 1.116 555 S CA -0.671 57.476 58.200 -0.088 0.000 0.992 555 S CB 1.532 64.588 63.200 -0.240 0.000 1.028 555 S HN 0.332 nan 8.310 nan 0.000 0.484 556 T N 4.393 118.941 114.554 -0.009 0.000 2.555 556 T HA -0.129 4.223 4.350 0.004 0.000 0.264 556 T C 1.793 176.491 174.700 -0.004 0.000 1.083 556 T CA 2.235 64.346 62.100 0.019 0.000 1.179 556 T CB -0.485 68.445 68.868 0.105 0.000 0.863 556 T HN 0.915 nan 8.240 nan 0.000 0.412 557 W N 2.715 124.020 121.300 0.009 0.000 2.374 557 W HA -0.071 4.592 4.660 0.004 0.000 0.288 557 W C 2.005 178.526 176.519 0.004 0.000 1.218 557 W CA 0.832 58.177 57.345 0.001 0.000 1.245 557 W CB -1.077 28.396 29.460 0.023 0.000 1.126 557 W HN 0.228 nan 8.180 nan 0.000 0.545 558 R N 1.123 120.929 120.500 -1.156 0.000 2.170 558 R HA -0.184 4.158 4.340 0.004 0.000 0.242 558 R C 2.149 178.260 176.300 -0.315 0.000 1.145 558 R CA 2.402 57.918 56.100 -0.974 0.000 0.984 558 R CB -0.373 29.509 30.300 -0.698 0.000 0.869 558 R HN 0.316 nan 8.270 nan 0.000 0.455 559 I N -0.341 120.080 120.570 -0.248 0.000 2.385 559 I HA -0.206 3.966 4.170 0.004 0.000 0.244 559 I C 2.149 178.101 176.117 -0.276 0.000 1.089 559 I CA 0.444 61.568 61.300 -0.294 0.000 1.410 559 I CB -0.221 37.570 38.000 -0.349 0.000 1.117 559 I HN 0.104 nan 8.210 nan 0.000 0.429 560 M N 0.433 119.909 119.600 -0.207 0.000 2.073 560 M HA -0.205 4.278 4.480 0.004 0.000 0.258 560 M C 2.399 178.593 176.300 -0.176 0.000 1.070 560 M CA 2.067 57.250 55.300 -0.194 0.000 1.103 560 M CB -1.995 30.561 32.600 -0.073 0.000 1.321 560 M HN 0.219 nan 8.290 nan 0.000 0.405 561 T N 0.257 114.775 114.554 -0.060 0.000 2.897 561 T HA -0.097 4.255 4.350 0.004 0.000 0.271 561 T C 1.769 176.431 174.700 -0.063 0.000 1.084 561 T CA 1.720 63.813 62.100 -0.011 0.000 1.123 561 T CB -0.364 68.630 68.868 0.210 0.000 0.865 561 T HN 0.448 nan 8.240 nan 0.000 0.496 562 T N 1.816 116.309 114.554 -0.103 0.000 3.014 562 T HA 0.222 4.575 4.350 0.004 0.000 0.263 562 T C 1.900 176.524 174.700 -0.126 0.000 1.078 562 T CA 0.384 62.440 62.100 -0.072 0.000 1.135 562 T CB -0.143 68.713 68.868 -0.019 0.000 0.895 562 T HN 0.307 nan 8.240 nan 0.000 0.480 563 L N 1.093 122.182 121.223 -0.224 0.000 2.044 563 L HA -0.035 4.307 4.340 0.004 0.000 0.205 563 L C 2.572 179.355 176.870 -0.145 0.000 1.075 563 L CA 0.866 55.555 54.840 -0.251 0.000 0.747 563 L CB -0.748 41.052 42.059 -0.431 0.000 0.903 563 L HN 0.165 nan 8.230 nan 0.000 0.435 564 N N 0.239 118.827 118.700 -0.186 0.000 2.061 564 N HA -0.229 4.514 4.740 0.004 0.000 0.193 564 N C 1.837 177.313 175.510 -0.056 0.000 1.030 564 N CA 1.637 54.583 53.050 -0.174 0.000 0.856 564 N CB -0.295 37.950 38.487 -0.404 0.000 1.023 564 N HN 0.182 nan 8.380 nan 0.000 0.424 565 M N 0.827 120.405 119.600 -0.037 0.000 2.080 565 M HA -0.099 4.383 4.480 0.004 0.000 0.260 565 M C 2.103 178.416 176.300 0.021 0.000 1.068 565 M CA 0.968 56.275 55.300 0.012 0.000 1.109 565 M CB -0.991 31.623 32.600 0.022 0.000 1.342 565 M HN 0.172 nan 8.290 nan 0.000 0.405 566 L N -0.239 120.991 121.223 0.011 0.000 2.093 566 L HA 0.043 4.386 4.340 0.004 0.000 0.208 566 L C 2.120 179.020 176.870 0.050 0.000 1.085 566 L CA 2.122 56.980 54.840 0.030 0.000 0.755 566 L CB -1.420 40.650 42.059 0.019 0.000 0.904 566 L HN 0.316 nan 8.230 nan 0.000 0.435 567 G N -0.392 108.441 108.800 0.055 0.000 2.586 567 G HA2 -0.315 3.647 3.960 0.004 0.000 0.218 567 G HA3 -0.315 3.647 3.960 0.004 0.000 0.218 567 G C 1.568 176.530 174.900 0.104 0.000 1.216 567 G CA 0.783 45.955 45.100 0.119 0.000 0.786 567 G HN 0.614 nan 8.290 nan 0.000 0.583 568 G N 0.493 109.327 108.800 0.056 0.000 2.545 568 G HA2 -0.276 3.686 3.960 0.004 0.000 0.222 568 G HA3 -0.276 3.686 3.960 0.004 0.000 0.222 568 G C 1.988 176.908 174.900 0.034 0.000 1.126 568 G CA 1.224 46.335 45.100 0.018 0.000 0.754 568 G HN 0.519 nan 8.290 nan 0.000 0.583 569 R N -0.148 120.380 120.500 0.047 0.000 2.073 569 R HA 0.007 4.350 4.340 0.004 0.000 0.229 569 R C 2.872 179.206 176.300 0.058 0.000 1.120 569 R CA 1.310 57.440 56.100 0.050 0.000 0.967 569 R CB -0.352 29.978 30.300 0.051 0.000 0.862 569 R HN 0.451 nan 8.270 nan 0.000 0.436 570 Q N 0.400 120.240 119.800 0.066 0.000 2.050 570 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 570 Q C 2.316 178.367 176.000 0.085 0.000 0.980 570 Q CA 1.532 57.375 55.803 0.066 0.000 0.840 570 Q CB -0.288 28.497 28.738 0.079 0.000 0.898 570 Q HN 0.161 nan 8.270 nan 0.000 0.424 571 V N 1.857 121.838 119.914 0.112 0.000 2.214 571 V HA -0.313 3.809 4.120 0.004 0.000 0.247 571 V C 2.356 178.505 176.094 0.092 0.000 1.051 571 V CA 1.984 64.358 62.300 0.124 0.000 1.003 571 V CB -0.659 31.200 31.823 0.060 0.000 0.635 571 V HN 0.325 nan 8.190 nan 0.000 0.447 572 I N 0.401 121.008 120.570 0.061 0.000 2.113 572 I HA -0.368 3.805 4.170 0.004 0.000 0.242 572 I C 2.623 178.791 176.117 0.086 0.000 1.057 572 I CA 1.983 63.320 61.300 0.061 0.000 1.314 572 I CB -0.737 37.291 38.000 0.047 0.000 1.022 572 I HN 0.367 nan 8.210 nan 0.000 0.408 573 A N 0.437 123.307 122.820 0.083 0.000 2.024 573 A HA -0.153 4.169 4.320 0.004 0.000 0.220 573 A C 2.490 180.156 177.584 0.137 0.000 1.164 573 A CA 1.906 53.999 52.037 0.093 0.000 0.643 573 A CB -0.715 18.324 19.000 0.064 0.000 0.806 573 A HN 0.505 nan 8.150 nan 0.000 0.451 574 A N -0.535 122.368 122.820 0.139 0.000 1.872 574 A HA 0.069 4.392 4.320 0.004 0.000 0.214 574 A C 2.200 179.961 177.584 0.296 0.000 1.187 574 A CA 1.537 53.704 52.037 0.218 0.000 0.614 574 A CB -0.924 18.178 19.000 0.170 0.000 0.826 574 A HN 0.371 nan 8.150 nan 0.000 0.442 575 V N 0.644 120.673 119.914 0.191 0.000 2.252 575 V HA -0.348 3.775 4.120 0.004 0.000 0.249 575 V C 2.553 178.737 176.094 0.151 0.000 1.056 575 V CA 2.548 64.944 62.300 0.160 0.000 1.022 575 V CB -0.783 31.117 31.823 0.128 0.000 0.641 575 V HN 0.693 nan 8.190 nan 0.000 0.445 576 K N -1.247 119.242 120.400 0.150 0.000 2.113 576 K HA -0.293 4.029 4.320 0.004 0.000 0.208 576 K C 2.006 178.692 176.600 0.144 0.000 1.047 576 K CA 2.320 58.686 56.287 0.133 0.000 0.928 576 K CB -0.328 32.247 32.500 0.125 0.000 0.716 576 K HN 0.638 nan 8.250 nan 0.000 0.446 577 W N 0.902 122.195 121.300 -0.012 0.000 2.402 577 W HA -0.100 4.562 4.660 0.004 0.000 0.286 577 W C 1.785 178.240 176.519 -0.107 0.000 1.221 577 W CA 1.771 59.088 57.345 -0.047 0.000 1.257 577 W CB -0.312 29.115 29.460 -0.054 0.000 1.120 577 W HN 0.155 nan 8.180 nan 0.000 0.551 578 A N 0.917 123.591 122.820 -0.244 0.000 1.840 578 A HA -0.156 4.167 4.320 0.004 0.000 0.214 578 A C 1.945 179.274 177.584 -0.425 0.000 1.198 578 A CA 1.902 53.500 52.037 -0.731 0.000 0.608 578 A CB -0.810 17.745 19.000 -0.741 0.000 0.839 578 A HN 0.301 nan 8.150 nan 0.000 0.443 579 K N 0.204 120.639 120.400 0.059 0.000 2.160 579 K HA -0.122 4.200 4.320 0.004 0.000 0.206 579 K C 1.795 178.448 176.600 0.088 0.000 1.047 579 K CA 1.177 57.634 56.287 0.284 0.000 0.930 579 K CB -0.379 32.234 32.500 0.189 0.000 0.720 579 K HN 0.437 nan 8.250 nan 0.000 0.450 580 A N 0.994 123.779 122.820 -0.059 0.000 2.239 580 A HA 0.040 4.363 4.320 0.004 0.000 0.209 580 A C 0.770 178.250 177.584 -0.172 0.000 1.171 580 A CA 0.364 52.344 52.037 -0.095 0.000 0.768 580 A CB -0.409 18.538 19.000 -0.087 0.000 0.790 580 A HN 0.135 nan 8.150 nan 0.000 0.478 581 I N 0.263 120.694 120.570 -0.232 0.000 2.488 581 I HA 0.244 4.417 4.170 0.004 0.000 0.299 581 I C -2.426 173.691 176.117 -0.000 0.000 0.984 581 I CA -2.539 58.627 61.300 -0.223 0.000 1.250 581 I CB 1.630 39.352 38.000 -0.464 0.000 1.389 581 I HN -0.058 nan 8.210 nan 0.000 0.488 582 P HA 0.096 nan 4.420 nan 0.000 0.266 582 P C 0.652 178.034 177.300 0.137 0.000 1.215 582 P CA 0.674 63.830 63.100 0.093 0.000 0.763 582 P CB 0.539 32.295 31.700 0.093 0.000 0.806 583 G N 2.939 111.805 108.800 0.110 0.000 2.268 583 G HA2 -0.388 3.575 3.960 0.004 0.000 0.240 583 G HA3 -0.388 3.575 3.960 0.004 0.000 0.240 583 G C 0.889 175.882 174.900 0.155 0.000 1.010 583 G CA 0.151 45.321 45.100 0.116 0.000 0.618 583 G HN 0.463 nan 8.290 nan 0.000 0.516 584 F N 2.172 122.134 119.950 0.021 0.000 2.075 584 F HA 0.074 4.603 4.527 0.004 0.000 0.297 584 F C 2.792 178.602 175.800 0.017 0.000 1.113 584 F CA 2.366 60.373 58.000 0.011 0.000 1.218 584 F CB -0.364 38.605 39.000 -0.052 0.000 0.984 584 F HN 0.187 nan 8.300 nan 0.000 0.472 585 R N 0.272 120.773 120.500 0.001 0.000 2.159 585 R HA -0.190 4.153 4.340 0.004 0.000 0.237 585 R C 1.871 178.109 176.300 -0.102 0.000 1.131 585 R CA 1.613 57.657 56.100 -0.093 0.000 0.982 585 R CB -0.885 29.419 30.300 0.007 0.000 0.868 585 R HN 0.535 nan 8.270 nan 0.000 0.453 586 N N 0.512 119.183 118.700 -0.048 0.000 2.142 586 N HA -0.049 4.694 4.740 0.004 0.000 0.186 586 N C 0.419 175.909 175.510 -0.034 0.000 1.023 586 N CA 0.136 53.171 53.050 -0.025 0.000 0.852 586 N CB -0.029 38.465 38.487 0.012 0.000 0.998 586 N HN 0.045 nan 8.380 nan 0.000 0.424 587 L N 1.314 122.500 121.223 -0.062 0.000 2.503 587 L HA -0.072 4.271 4.340 0.004 0.000 0.287 587 L C 1.018 177.877 176.870 -0.019 0.000 1.252 587 L CA 0.100 54.920 54.840 -0.034 0.000 0.835 587 L CB 0.057 42.071 42.059 -0.076 0.000 1.099 587 L HN 0.398 nan 8.230 nan 0.000 0.516 588 H N 1.726 120.746 119.070 -0.084 0.000 2.964 588 H HA -0.028 4.531 4.556 0.004 0.000 0.328 588 H C 0.990 176.248 175.328 -0.118 0.000 1.030 588 H CA -0.388 55.612 56.048 -0.080 0.000 1.445 588 H CB 0.878 30.610 29.762 -0.050 0.000 1.449 588 H HN 0.603 nan 8.280 nan 0.000 0.581 589 L N 4.483 125.788 121.223 0.138 0.000 2.051 589 L HA -0.253 4.090 4.340 0.004 0.000 0.214 589 L C 1.540 178.253 176.870 -0.262 0.000 1.076 589 L CA 1.885 56.670 54.840 -0.092 0.000 0.758 589 L CB -0.243 41.818 42.059 0.003 0.000 0.890 589 L HN 0.791 nan 8.230 nan 0.000 0.433 590 D N -0.171 119.899 120.400 -0.548 0.000 2.263 590 D HA -0.174 4.469 4.640 0.004 0.000 0.208 590 D C 1.546 177.635 176.300 -0.352 0.000 0.971 590 D CA 1.288 55.012 54.000 -0.459 0.000 0.867 590 D CB -0.099 40.357 40.800 -0.573 0.000 0.929 590 D HN 0.555 nan 8.370 nan 0.000 0.492 591 D N 1.034 121.209 120.400 -0.375 0.000 2.106 591 D HA -0.102 4.541 4.640 0.004 0.000 0.203 591 D C 2.174 178.392 176.300 -0.136 0.000 0.977 591 D CA 0.645 54.523 54.000 -0.204 0.000 0.844 591 D CB -0.464 40.249 40.800 -0.144 0.000 1.002 591 D HN 0.296 nan 8.370 nan 0.000 0.461 592 Q N 0.154 119.833 119.800 -0.201 0.000 2.173 592 Q HA -0.209 4.133 4.340 0.004 0.000 0.208 592 Q C 2.168 178.173 176.000 0.009 0.000 0.989 592 Q CA 1.426 57.100 55.803 -0.216 0.000 0.872 592 Q CB -0.295 28.057 28.738 -0.642 0.000 0.909 592 Q HN 0.203 nan 8.270 nan 0.000 0.420 593 M N 0.684 120.240 119.600 -0.074 0.000 2.159 593 M HA -0.165 4.317 4.480 0.004 0.000 0.263 593 M C 2.239 178.503 176.300 -0.060 0.000 1.063 593 M CA 2.016 57.286 55.300 -0.049 0.000 1.110 593 M CB -0.113 32.429 32.600 -0.096 0.000 1.374 593 M HN 0.342 nan 8.290 nan 0.000 0.411 594 T N -1.722 112.775 114.554 -0.096 0.000 2.976 594 T HA 0.026 4.379 4.350 0.004 0.000 0.257 594 T C 1.825 176.461 174.700 -0.106 0.000 1.051 594 T CA 0.763 62.749 62.100 -0.188 0.000 1.141 594 T CB -0.668 68.072 68.868 -0.213 0.000 0.881 594 T HN 0.430 nan 8.240 nan 0.000 0.461 595 L N 0.715 121.987 121.223 0.082 0.000 1.963 595 L HA -0.116 4.226 4.340 0.004 0.000 0.220 595 L C 2.862 179.878 176.870 0.243 0.000 1.076 595 L CA 1.890 56.867 54.840 0.230 0.000 0.772 595 L CB -0.775 41.431 42.059 0.247 0.000 0.892 595 L HN 0.287 nan 8.230 nan 0.000 0.435 596 L N -0.940 120.416 121.223 0.223 0.000 1.990 596 L HA -0.312 4.030 4.340 0.004 0.000 0.213 596 L C 2.689 179.691 176.870 0.220 0.000 1.072 596 L CA 1.493 56.466 54.840 0.222 0.000 0.755 596 L CB -0.749 41.433 42.059 0.205 0.000 0.889 596 L HN 0.354 nan 8.230 nan 0.000 0.432 597 Q N -1.036 118.814 119.800 0.082 0.000 2.182 597 Q HA -0.276 4.066 4.340 0.004 0.000 0.213 597 Q C 2.016 178.111 176.000 0.159 0.000 1.000 597 Q CA 2.369 58.170 55.803 -0.003 0.000 0.889 597 Q CB -0.312 28.289 28.738 -0.228 0.000 0.932 597 Q HN 0.555 nan 8.270 nan 0.000 0.415 598 Y N -0.143 120.283 120.300 0.209 0.000 2.144 598 Y HA -0.123 4.430 4.550 0.004 0.000 0.279 598 Y C 2.563 178.581 175.900 0.198 0.000 1.099 598 Y CA 0.797 59.015 58.100 0.197 0.000 1.087 598 Y CB -0.187 38.353 38.460 0.133 0.000 1.007 598 Y HN 0.087 nan 8.280 nan 0.000 0.482 599 S N 2.259 118.173 115.700 0.357 0.000 2.881 599 S HA -0.093 4.379 4.470 0.004 0.000 0.228 599 S C 1.318 176.011 174.600 0.156 0.000 0.965 599 S CA 0.046 58.359 58.200 0.189 0.000 0.998 599 S CB -1.286 62.017 63.200 0.170 0.000 0.795 599 S HN 0.657 nan 8.310 nan 0.000 0.518 600 W N 0.565 121.929 121.300 0.107 0.000 2.407 600 W HA -0.060 4.603 4.660 0.005 0.000 0.305 600 W C 1.558 178.123 176.519 0.077 0.000 1.196 600 W CA 0.737 58.130 57.345 0.080 0.000 1.311 600 W CB -1.190 28.304 29.460 0.057 0.000 1.135 600 W HN 0.437 nan 8.180 nan 0.000 0.514 601 M N 2.595 121.420 119.600 -1.292 0.000 2.065 601 M HA -0.196 4.286 4.480 0.004 0.000 0.259 601 M C 2.717 178.771 176.300 -0.410 0.000 1.071 601 M CA 2.911 57.519 55.300 -1.154 0.000 1.109 601 M CB -1.358 30.631 32.600 -1.020 0.000 1.313 601 M HN 0.066 nan 8.290 nan 0.000 0.408 602 S N -0.332 115.220 115.700 -0.246 0.000 2.380 602 S HA -0.186 4.287 4.470 0.004 0.000 0.229 602 S C 1.924 176.513 174.600 -0.018 0.000 1.043 602 S CA 1.923 60.066 58.200 -0.095 0.000 1.038 602 S CB -0.550 62.611 63.200 -0.063 0.000 0.872 602 S HN 0.587 nan 8.310 nan 0.000 0.456 603 L N 0.386 121.609 121.223 0.001 0.000 2.131 603 L HA 0.016 4.358 4.340 0.004 0.000 0.206 603 L C 2.728 179.634 176.870 0.060 0.000 1.087 603 L CA 0.701 55.576 54.840 0.059 0.000 0.767 603 L CB -0.390 41.703 42.059 0.057 0.000 0.917 603 L HN 0.345 nan 8.230 nan 0.000 0.441 604 M N -0.410 119.203 119.600 0.021 0.000 2.159 604 M HA -0.132 4.351 4.480 0.004 0.000 0.263 604 M C 2.448 178.773 176.300 0.041 0.000 1.063 604 M CA 1.783 57.105 55.300 0.038 0.000 1.110 604 M CB -1.072 31.548 32.600 0.033 0.000 1.374 604 M HN 0.285 nan 8.290 nan 0.000 0.411 605 A N -0.987 121.852 122.820 0.031 0.000 1.975 605 A HA -0.097 4.226 4.320 0.004 0.000 0.215 605 A C 1.989 179.655 177.584 0.136 0.000 1.170 605 A CA 0.594 52.667 52.037 0.060 0.000 0.656 605 A CB -0.738 18.288 19.000 0.043 0.000 0.821 605 A HN 0.366 nan 8.150 nan 0.000 0.449 606 F N 1.181 121.136 119.950 0.009 0.000 2.146 606 F HA 0.004 4.533 4.527 0.003 0.000 0.298 606 F C 2.502 178.357 175.800 0.092 0.000 1.096 606 F CA 0.755 58.789 58.000 0.057 0.000 1.275 606 F CB -0.588 38.459 39.000 0.078 0.000 1.008 606 F HN 0.245 nan 8.300 nan 0.000 0.480 607 A N 0.515 123.396 122.820 0.100 0.000 1.858 607 A HA -0.189 4.133 4.320 0.004 0.000 0.216 607 A C 2.150 179.706 177.584 -0.047 0.000 1.190 607 A CA 1.805 53.866 52.037 0.039 0.000 0.617 607 A CB -1.451 17.582 19.000 0.055 0.000 0.827 607 A HN 0.500 nan 8.150 nan 0.000 0.443 608 L N 0.384 121.575 121.223 -0.054 0.000 2.043 608 L HA -0.079 4.264 4.340 0.004 0.000 0.212 608 L C 2.265 179.032 176.870 -0.172 0.000 1.075 608 L CA 2.619 57.375 54.840 -0.141 0.000 0.752 608 L CB -1.219 40.725 42.059 -0.191 0.000 0.891 608 L HN 0.278 nan 8.230 nan 0.000 0.432 609 G N -0.780 107.942 108.800 -0.130 0.000 2.446 609 G HA2 -0.339 3.623 3.960 0.004 0.000 0.217 609 G HA3 -0.339 3.623 3.960 0.004 0.000 0.217 609 G C 1.441 176.268 174.900 -0.122 0.000 1.168 609 G CA 0.780 45.804 45.100 -0.127 0.000 0.771 609 G HN 0.664 nan 8.290 nan 0.000 0.551 610 W N 1.655 122.696 121.300 -0.431 0.000 2.311 610 W HA -0.183 4.479 4.660 0.003 0.000 0.326 610 W C 2.820 179.156 176.519 -0.304 0.000 1.239 610 W CA 1.735 58.793 57.345 -0.479 0.000 1.258 610 W CB -0.190 28.678 29.460 -0.986 0.000 1.165 610 W HN 0.182 nan 8.180 nan 0.000 0.466 611 R N 0.101 120.484 120.500 -0.195 0.000 2.113 611 R HA -0.193 4.150 4.340 0.004 0.000 0.244 611 R C 2.321 178.444 176.300 -0.294 0.000 1.142 611 R CA 2.308 58.253 56.100 -0.259 0.000 0.953 611 R CB -1.037 29.157 30.300 -0.177 0.000 0.860 611 R HN 0.150 nan 8.270 nan 0.000 0.438 612 S N 0.390 115.940 115.700 -0.250 0.000 2.368 612 S HA -0.172 4.301 4.470 0.004 0.000 0.224 612 S C 1.677 176.154 174.600 -0.205 0.000 1.029 612 S CA 1.120 59.186 58.200 -0.224 0.000 0.988 612 S CB -0.480 62.595 63.200 -0.208 0.000 0.838 612 S HN 0.397 nan 8.310 nan 0.000 0.462 613 Y N 2.985 123.075 120.300 -0.349 0.000 2.256 613 Y HA -0.088 4.464 4.550 0.003 0.000 0.288 613 Y C 1.951 177.600 175.900 -0.418 0.000 1.155 613 Y CA 1.170 59.055 58.100 -0.358 0.000 1.203 613 Y CB -0.527 37.707 38.460 -0.376 0.000 0.980 613 Y HN -0.050 nan 8.280 nan 0.000 0.530 614 R N 0.676 120.752 120.500 -0.706 0.000 2.316 614 R HA -0.153 4.190 4.340 0.004 0.000 0.232 614 R C 1.613 177.613 176.300 -0.500 0.000 1.137 614 R CA 1.661 57.306 56.100 -0.759 0.000 1.012 614 R CB -0.226 29.695 30.300 -0.631 0.000 0.859 614 R HN 0.786 nan 8.270 nan 0.000 0.474 615 Q N -4.134 115.446 119.800 -0.368 0.000 1.478 615 Q HA -0.003 4.339 4.340 0.004 0.000 0.141 615 Q C 0.128 176.006 176.000 -0.203 0.000 0.650 615 Q CA 0.354 56.003 55.803 -0.257 0.000 0.664 615 Q CB -0.679 27.929 28.738 -0.216 0.000 1.095 615 Q HN 0.038 nan 8.270 nan 0.000 0.333 616 S N 2.052 117.632 115.700 -0.200 0.000 2.858 616 S HA 0.142 4.615 4.470 0.004 0.000 0.328 616 S C 0.604 175.096 174.600 -0.179 0.000 1.149 616 S CA 0.684 58.784 58.200 -0.166 0.000 1.421 616 S CB -0.297 62.807 63.200 -0.160 0.000 1.461 616 S HN 0.379 nan 8.310 nan 0.000 0.587 617 S N 3.891 119.490 115.700 -0.169 0.000 2.436 617 S HA 0.034 4.507 4.470 0.004 0.000 0.228 617 S C 1.936 176.444 174.600 -0.154 0.000 1.014 617 S CA 0.720 58.807 58.200 -0.189 0.000 0.950 617 S CB -0.115 62.998 63.200 -0.144 0.000 0.784 617 S HN 0.885 nan 8.310 nan 0.000 0.504 618 A N 1.586 124.334 122.820 -0.119 0.000 2.252 618 A HA 0.104 4.426 4.320 0.004 0.000 0.207 618 A C 0.900 178.430 177.584 -0.091 0.000 1.194 618 A CA 0.233 52.215 52.037 -0.092 0.000 0.809 618 A CB -0.407 18.548 19.000 -0.075 0.000 0.814 618 A HN 0.499 nan 8.150 nan 0.000 0.482 619 N N -1.738 116.892 118.700 -0.116 0.000 2.951 619 N HA -0.181 4.561 4.740 0.004 0.000 0.213 619 N C -0.021 175.432 175.510 -0.094 0.000 0.877 619 N CA 1.128 54.115 53.050 -0.105 0.000 1.042 619 N CB -1.942 36.506 38.487 -0.065 0.000 1.005 619 N HN 0.536 nan 8.380 nan 0.000 0.604 620 L N 2.188 123.359 121.223 -0.086 0.000 2.972 620 L HA -0.149 4.194 4.340 0.004 0.000 0.312 620 L C 1.037 177.837 176.870 -0.116 0.000 1.169 620 L CA 0.720 55.513 54.840 -0.079 0.000 0.873 620 L CB -0.283 41.729 42.059 -0.079 0.000 1.237 620 L HN 0.193 nan 8.230 nan 0.000 0.510 621 L N 4.695 125.854 121.223 -0.105 0.000 2.433 621 L HA 0.090 4.432 4.340 0.004 0.000 0.275 621 L C 0.435 177.133 176.870 -0.287 0.000 1.128 621 L CA -0.076 54.621 54.840 -0.239 0.000 0.875 621 L CB 0.866 42.817 42.059 -0.179 0.000 1.171 621 L HN 0.825 nan 8.230 nan 0.000 0.463 622 C N 4.743 123.814 119.300 -0.382 0.000 2.206 622 C HA 0.332 4.795 4.460 0.004 0.000 0.324 622 C C 1.080 175.837 174.990 -0.389 0.000 1.120 622 C CA -0.636 58.212 59.018 -0.284 0.000 1.546 622 C CB -0.942 26.667 27.740 -0.219 0.000 2.023 622 C HN 0.812 nan 8.230 nan 0.000 0.448 623 F N 3.737 123.631 119.950 -0.094 0.000 2.317 623 F HA 0.403 4.933 4.527 0.005 0.000 0.293 623 F C 1.547 177.287 175.800 -0.101 0.000 1.085 623 F CA 1.206 59.152 58.000 -0.091 0.000 1.390 623 F CB 0.002 38.943 39.000 -0.099 0.000 1.077 623 F HN 0.787 nan 8.300 nan 0.000 0.517 624 A N -1.196 121.654 122.820 0.051 0.000 2.602 624 A HA 0.555 4.878 4.320 0.004 0.000 0.290 624 A C -2.174 175.357 177.584 -0.088 0.000 1.114 624 A CA -1.038 50.963 52.037 -0.061 0.000 0.683 624 A CB 0.314 19.298 19.000 -0.026 0.000 1.281 624 A HN -0.142 nan 8.150 nan 0.000 0.416 625 P HA -0.039 nan 4.420 nan 0.000 0.230 625 P C 0.112 177.468 177.300 0.093 0.000 1.158 625 P CA 1.741 64.793 63.100 -0.081 0.000 0.769 625 P CB 0.204 31.796 31.700 -0.180 0.000 0.807 626 D N -3.029 117.455 120.400 0.140 0.000 2.500 626 D HA 0.072 4.714 4.640 0.004 0.000 0.218 626 D C 0.106 176.476 176.300 0.116 0.000 1.140 626 D CA 0.017 54.124 54.000 0.178 0.000 0.830 626 D CB -0.285 40.685 40.800 0.284 0.000 1.055 626 D HN -0.004 nan 8.370 nan 0.000 0.512 627 L N 1.547 122.811 121.223 0.068 0.000 2.417 627 L HA 0.472 4.815 4.340 0.004 0.000 0.259 627 L C -1.569 175.335 176.870 0.057 0.000 1.023 627 L CA -0.966 53.882 54.840 0.014 0.000 0.901 627 L CB 0.500 42.531 42.059 -0.046 0.000 1.227 627 L HN -0.178 nan 8.230 nan 0.000 0.454 628 I N 4.021 124.609 120.570 0.030 0.000 2.750 628 I HA 0.455 4.627 4.170 0.004 0.000 0.308 628 I C -0.083 176.055 176.117 0.035 0.000 1.016 628 I CA -0.391 60.925 61.300 0.026 0.000 1.098 628 I CB 2.026 40.018 38.000 -0.013 0.000 1.279 628 I HN 0.313 nan 8.210 nan 0.000 0.454 629 I N 4.719 125.317 120.570 0.047 0.000 2.390 629 I HA 0.250 4.423 4.170 0.004 0.000 0.283 629 I C -0.556 175.568 176.117 0.012 0.000 1.016 629 I CA -0.624 60.704 61.300 0.046 0.000 1.151 629 I CB 0.590 38.663 38.000 0.123 0.000 1.293 629 I HN 0.688 nan 8.210 nan 0.000 0.458 630 N N 4.228 122.928 118.700 -0.000 0.000 2.374 630 N HA 0.283 5.025 4.740 0.004 0.000 0.284 630 N C 1.218 176.721 175.510 -0.012 0.000 1.280 630 N CA 0.088 53.131 53.050 -0.013 0.000 0.963 630 N CB 0.131 38.610 38.487 -0.014 0.000 1.141 630 N HN 0.458 nan 8.380 nan 0.000 0.565 631 E N -0.549 119.637 120.200 -0.023 0.000 2.035 631 E HA -0.287 4.066 4.350 0.004 0.000 0.204 631 E C 1.580 178.165 176.600 -0.025 0.000 1.025 631 E CA 2.151 58.532 56.400 -0.032 0.000 0.835 631 E CB -1.351 28.326 29.700 -0.037 0.000 0.764 631 E HN 0.785 nan 8.360 nan 0.000 0.457 632 Q N 0.197 119.986 119.800 -0.017 0.000 2.432 632 Q HA 0.002 4.344 4.340 0.004 0.000 0.205 632 Q C 2.065 178.065 176.000 0.000 0.000 0.945 632 Q CA 1.307 57.104 55.803 -0.010 0.000 0.924 632 Q CB -0.022 28.711 28.738 -0.008 0.000 1.016 632 Q HN 0.566 nan 8.270 nan 0.000 0.503 633 R N -0.429 120.072 120.500 0.002 0.000 2.153 633 R HA 0.066 4.409 4.340 0.004 0.000 0.218 633 R C 2.097 178.405 176.300 0.014 0.000 1.072 633 R CA 1.020 57.122 56.100 0.004 0.000 0.990 633 R CB -0.027 30.271 30.300 -0.003 0.000 0.889 633 R HN 0.229 nan 8.270 nan 0.000 0.452 634 M N 0.246 119.860 119.600 0.024 0.000 2.296 634 M HA -0.098 4.384 4.480 0.004 0.000 0.265 634 M C 1.814 178.148 176.300 0.057 0.000 1.064 634 M CA 1.637 56.970 55.300 0.056 0.000 1.109 634 M CB 0.072 32.705 32.600 0.056 0.000 1.396 634 M HN 0.100 nan 8.290 nan 0.000 0.430 635 T N -1.740 112.828 114.554 0.022 0.000 3.072 635 T HA 0.032 4.385 4.350 0.004 0.000 0.266 635 T C 0.691 175.414 174.700 0.037 0.000 1.127 635 T CA -0.015 62.096 62.100 0.018 0.000 1.107 635 T CB -0.622 68.245 68.868 -0.001 0.000 0.910 635 T HN 0.168 nan 8.240 nan 0.000 0.513 636 L N 1.959 123.206 121.223 0.039 0.000 2.472 636 L HA 0.296 4.638 4.340 0.004 0.000 0.273 636 L C -2.087 174.820 176.870 0.061 0.000 1.254 636 L CA -1.850 53.015 54.840 0.043 0.000 0.823 636 L CB -0.493 41.583 42.059 0.029 0.000 1.096 636 L HN 0.010 nan 8.230 nan 0.000 0.521 637 P HA -0.003 nan 4.420 nan 0.000 0.258 637 P C -0.606 176.751 177.300 0.096 0.000 1.187 637 P CA 0.253 63.404 63.100 0.084 0.000 0.767 637 P CB 0.096 31.851 31.700 0.091 0.000 0.770 638 D N 1.067 121.534 120.400 0.112 0.000 2.701 638 D HA -0.232 4.411 4.640 0.004 0.000 0.235 638 D C 0.577 176.928 176.300 0.085 0.000 1.155 638 D CA 0.707 54.791 54.000 0.140 0.000 0.649 638 D CB -0.611 40.307 40.800 0.198 0.000 1.050 638 D HN 0.333 nan 8.370 nan 0.000 0.425 639 M N -0.577 119.067 119.600 0.074 0.000 2.508 639 M HA 0.004 4.486 4.480 0.004 0.000 0.238 639 M C 1.931 178.259 176.300 0.046 0.000 1.210 639 M CA 0.970 56.291 55.300 0.034 0.000 1.231 639 M CB -0.618 32.014 32.600 0.054 0.000 1.201 639 M HN 0.110 nan 8.290 nan 0.000 0.491 640 Y N 1.034 121.333 120.300 -0.002 0.000 2.384 640 Y HA -0.224 4.328 4.550 0.004 0.000 0.289 640 Y C 1.655 177.552 175.900 -0.004 0.000 1.152 640 Y CA 1.868 59.963 58.100 -0.008 0.000 1.258 640 Y CB -0.676 37.780 38.460 -0.006 0.000 0.979 640 Y HN 0.405 nan 8.280 nan 0.000 0.549 641 D N 0.036 120.420 120.400 -0.027 0.000 2.354 641 D HA -0.190 4.453 4.640 0.004 0.000 0.216 641 D C 1.666 177.959 176.300 -0.010 0.000 0.970 641 D CA 1.668 55.666 54.000 -0.004 0.000 0.905 641 D CB 0.035 40.932 40.800 0.161 0.000 0.903 641 D HN 0.833 nan 8.370 nan 0.000 0.508 642 Q N -2.278 117.439 119.800 -0.139 0.000 2.237 642 Q HA 0.084 4.426 4.340 0.004 0.000 0.254 642 Q C 2.069 178.014 176.000 -0.092 0.000 0.771 642 Q CA -0.025 55.713 55.803 -0.108 0.000 0.958 642 Q CB -0.373 28.052 28.738 -0.522 0.000 1.202 642 Q HN 0.086 nan 8.270 nan 0.000 0.492 643 C N 3.192 122.405 119.300 -0.146 0.000 2.435 643 C HA -0.048 4.414 4.460 0.004 0.000 0.279 643 C C 2.422 177.323 174.990 -0.148 0.000 1.321 643 C CA 1.311 60.294 59.018 -0.058 0.000 1.752 643 C CB -0.706 27.055 27.740 0.034 0.000 1.959 643 C HN 0.610 nan 8.230 nan 0.000 0.500 644 K N 0.895 121.022 120.400 -0.455 0.000 2.189 644 K HA -0.280 4.043 4.320 0.004 0.000 0.207 644 K C 1.505 177.924 176.600 -0.302 0.000 1.046 644 K CA 1.964 57.935 56.287 -0.527 0.000 0.928 644 K CB -0.807 31.136 32.500 -0.929 0.000 0.720 644 K HN 0.609 nan 8.250 nan 0.000 0.458 645 H N 1.038 120.065 119.070 -0.072 0.000 2.333 645 H HA 0.066 4.625 4.556 0.004 0.000 0.302 645 H C 2.360 177.733 175.328 0.076 0.000 1.075 645 H CA 1.743 57.791 56.048 0.000 0.000 1.348 645 H CB -0.274 29.472 29.762 -0.027 0.000 1.393 645 H HN 0.290 nan 8.280 nan 0.000 0.509 646 M N 0.102 119.790 119.600 0.146 0.000 2.159 646 M HA -0.119 4.364 4.480 0.004 0.000 0.263 646 M C 2.107 178.434 176.300 0.045 0.000 1.063 646 M CA 0.968 56.319 55.300 0.085 0.000 1.110 646 M CB -0.094 32.529 32.600 0.039 0.000 1.374 646 M HN 0.086 nan 8.290 nan 0.000 0.411 647 L N -0.594 120.650 121.223 0.036 0.000 2.141 647 L HA -0.189 4.153 4.340 0.004 0.000 0.209 647 L C 2.501 179.396 176.870 0.042 0.000 1.094 647 L CA 1.831 56.680 54.840 0.015 0.000 0.763 647 L CB -1.463 40.619 42.059 0.038 0.000 0.908 647 L HN 0.330 nan 8.230 nan 0.000 0.437 648 Y N 0.848 121.139 120.300 -0.015 0.000 2.040 648 Y HA -0.337 4.216 4.550 0.004 0.000 0.275 648 Y C 2.456 178.356 175.900 0.000 0.000 1.171 648 Y CA 2.265 60.366 58.100 0.002 0.000 1.123 648 Y CB -0.700 37.779 38.460 0.031 0.000 0.963 648 Y HN -0.065 nan 8.280 nan 0.000 0.493 649 V N 0.768 120.660 119.914 -0.036 0.000 2.223 649 V HA -0.437 3.685 4.120 0.004 0.000 0.246 649 V C 2.631 178.607 176.094 -0.198 0.000 1.045 649 V CA 3.111 65.342 62.300 -0.116 0.000 1.004 649 V CB -1.798 30.061 31.823 0.059 0.000 0.641 649 V HN 0.666 nan 8.190 nan 0.000 0.457 650 S N 1.694 117.312 115.700 -0.136 0.000 2.381 650 S HA -0.332 4.140 4.470 0.004 0.000 0.230 650 S C 2.081 176.569 174.600 -0.186 0.000 1.052 650 S CA 2.429 60.538 58.200 -0.151 0.000 1.068 650 S CB -1.253 61.881 63.200 -0.110 0.000 0.918 650 S HN 0.881 nan 8.310 nan 0.000 0.448 651 S N 1.543 117.143 115.700 -0.165 0.000 2.399 651 S HA -0.106 4.366 4.470 0.004 0.000 0.231 651 S C 1.846 176.334 174.600 -0.187 0.000 1.022 651 S CA 1.238 59.357 58.200 -0.135 0.000 0.983 651 S CB -0.514 62.625 63.200 -0.102 0.000 0.803 651 S HN 0.480 nan 8.310 nan 0.000 0.480 652 E N 1.017 121.013 120.200 -0.339 0.000 2.051 652 E HA 0.137 4.489 4.350 0.004 0.000 0.189 652 E C 1.862 178.273 176.600 -0.315 0.000 0.979 652 E CA 0.586 56.756 56.400 -0.384 0.000 0.803 652 E CB -0.629 28.681 29.700 -0.650 0.000 0.761 652 E HN 0.410 nan 8.360 nan 0.000 0.451 653 L N 0.269 121.276 121.223 -0.360 0.000 2.042 653 L HA -0.175 4.167 4.340 0.004 0.000 0.210 653 L C 2.196 178.575 176.870 -0.820 0.000 1.076 653 L CA 1.977 56.522 54.840 -0.491 0.000 0.749 653 L CB -0.714 41.027 42.059 -0.531 0.000 0.893 653 L HN 0.325 nan 8.230 nan 0.000 0.432 654 H N -1.107 117.439 119.070 -0.874 0.000 2.491 654 H HA -0.102 4.457 4.556 0.005 0.000 0.290 654 H C 2.348 177.507 175.328 -0.281 0.000 1.050 654 H CA 1.435 57.109 56.048 -0.623 0.000 1.309 654 H CB 0.103 29.729 29.762 -0.227 0.000 1.392 654 H HN 0.194 nan 8.280 nan 0.000 0.554 655 R N -0.387 119.961 120.500 -0.254 0.000 2.200 655 R HA 0.010 4.352 4.340 0.004 0.000 0.208 655 R C 0.401 176.591 176.300 -0.184 0.000 1.033 655 R CA 0.572 56.559 56.100 -0.188 0.000 1.000 655 R CB 0.336 30.561 30.300 -0.125 0.000 0.906 655 R HN 0.286 nan 8.270 nan 0.000 0.462 656 L N 1.050 122.147 121.223 -0.209 0.000 2.808 656 L HA 0.179 4.522 4.340 0.004 0.000 0.246 656 L C 0.013 176.822 176.870 -0.103 0.000 1.153 656 L CA 0.339 55.099 54.840 -0.132 0.000 0.956 656 L CB 0.341 42.338 42.059 -0.103 0.000 1.270 656 L HN 0.166 nan 8.230 nan 0.000 0.528 657 Q N 0.171 119.875 119.800 -0.161 0.000 2.411 657 Q HA -0.175 4.168 4.340 0.004 0.000 0.305 657 Q C 0.260 176.341 176.000 0.135 0.000 1.273 657 Q CA 0.380 56.182 55.803 -0.001 0.000 0.895 657 Q CB -2.409 26.327 28.738 -0.003 0.000 1.198 657 Q HN 0.210 nan 8.270 nan 0.000 0.470 658 V N 1.490 121.486 119.914 0.136 0.000 2.557 658 V HA 0.012 4.135 4.120 0.004 0.000 0.301 658 V C 1.352 177.759 176.094 0.522 0.000 1.026 658 V CA 0.805 63.278 62.300 0.288 0.000 1.137 658 V CB 0.718 32.718 31.823 0.295 0.000 0.917 658 V HN 0.528 nan 8.190 nan 0.000 0.484 659 S N 4.718 120.644 115.700 0.378 0.000 2.592 659 S HA 0.192 4.664 4.470 0.004 0.000 0.271 659 S C 0.770 175.683 174.600 0.521 0.000 1.326 659 S CA -0.394 58.061 58.200 0.425 0.000 1.024 659 S CB 0.541 63.886 63.200 0.243 0.000 0.921 659 S HN 0.649 nan 8.310 nan 0.000 0.527 660 Y N 1.428 122.009 120.300 0.469 0.000 2.241 660 Y HA -0.162 4.390 4.550 0.003 0.000 0.286 660 Y C 2.105 178.024 175.900 0.033 0.000 1.166 660 Y CA 2.060 60.323 58.100 0.272 0.000 1.203 660 Y CB -0.640 38.052 38.460 0.388 0.000 0.977 660 Y HN 0.950 nan 8.280 nan 0.000 0.529 661 E N -0.210 120.017 120.200 0.045 0.000 2.028 661 E HA -0.211 4.141 4.350 0.004 0.000 0.191 661 E C 2.091 178.642 176.600 -0.081 0.000 0.988 661 E CA 1.494 57.836 56.400 -0.097 0.000 0.799 661 E CB -0.067 29.631 29.700 -0.004 0.000 0.755 661 E HN 0.623 nan 8.360 nan 0.000 0.447 662 E N -0.132 120.083 120.200 0.024 0.000 2.077 662 E HA -0.237 4.116 4.350 0.004 0.000 0.193 662 E C 1.987 178.610 176.600 0.039 0.000 0.989 662 E CA 1.152 57.578 56.400 0.042 0.000 0.800 662 E CB -0.291 29.465 29.700 0.093 0.000 0.746 662 E HN 0.325 nan 8.360 nan 0.000 0.452 663 Y N 1.881 122.084 120.300 -0.163 0.000 2.128 663 Y HA -0.230 4.322 4.550 0.004 0.000 0.284 663 Y C 1.896 177.662 175.900 -0.224 0.000 1.154 663 Y CA 1.370 59.275 58.100 -0.325 0.000 1.149 663 Y CB -0.570 37.205 38.460 -1.142 0.000 0.976 663 Y HN -0.064 nan 8.280 nan 0.000 0.505 664 L N -0.702 120.090 121.223 -0.718 0.000 1.990 664 L HA -0.353 3.990 4.340 0.004 0.000 0.213 664 L C 2.692 179.366 176.870 -0.326 0.000 1.072 664 L CA 1.873 56.301 54.840 -0.686 0.000 0.755 664 L CB -1.038 40.691 42.059 -0.550 0.000 0.889 664 L HN 0.360 nan 8.230 nan 0.000 0.432 665 C N -0.687 118.503 119.300 -0.183 0.000 2.425 665 C HA -0.175 4.288 4.460 0.004 0.000 0.277 665 C C 2.825 177.786 174.990 -0.048 0.000 1.280 665 C CA 0.759 59.735 59.018 -0.071 0.000 1.744 665 C CB -0.801 26.942 27.740 0.005 0.000 1.989 665 C HN 0.505 nan 8.230 nan 0.000 0.491 666 M N 0.686 120.281 119.600 -0.008 0.000 2.193 666 M HA -0.104 4.378 4.480 0.004 0.000 0.265 666 M C 2.329 178.598 176.300 -0.052 0.000 1.071 666 M CA 1.367 56.662 55.300 -0.008 0.000 1.140 666 M CB -0.607 32.052 32.600 0.099 0.000 1.369 666 M HN 0.351 nan 8.290 nan 0.000 0.423 667 K N 0.697 121.156 120.400 0.098 0.000 2.034 667 K HA -0.191 4.131 4.320 0.004 0.000 0.214 667 K C 1.692 178.334 176.600 0.070 0.000 1.051 667 K CA 2.327 58.675 56.287 0.101 0.000 0.931 667 K CB -0.213 32.123 32.500 -0.273 0.000 0.715 667 K HN 0.297 nan 8.250 nan 0.000 0.446 668 T N 1.715 116.291 114.554 0.037 0.000 2.746 668 T HA -0.115 4.237 4.350 0.004 0.000 0.267 668 T C 1.854 176.496 174.700 -0.096 0.000 1.039 668 T CA 1.411 63.481 62.100 -0.050 0.000 1.142 668 T CB -0.200 68.403 68.868 -0.441 0.000 0.866 668 T HN 0.182 nan 8.240 nan 0.000 0.444 669 L N 0.291 121.466 121.223 -0.081 0.000 2.265 669 L HA 0.057 4.399 4.340 0.004 0.000 0.215 669 L C 2.311 179.169 176.870 -0.019 0.000 1.117 669 L CA 0.711 55.542 54.840 -0.015 0.000 0.782 669 L CB -0.493 41.590 42.059 0.040 0.000 0.914 669 L HN 0.257 nan 8.230 nan 0.000 0.441 670 L N -0.674 120.504 121.223 -0.076 0.000 2.395 670 L HA -0.153 4.190 4.340 0.004 0.000 0.218 670 L C 2.305 179.181 176.870 0.010 0.000 1.130 670 L CA 0.551 55.328 54.840 -0.105 0.000 0.826 670 L CB -0.050 41.882 42.059 -0.212 0.000 0.941 670 L HN 0.328 nan 8.230 nan 0.000 0.451 671 L N -0.258 121.003 121.223 0.063 0.000 2.275 671 L HA -0.135 4.207 4.340 0.004 0.000 0.215 671 L C 1.631 178.600 176.870 0.166 0.000 1.119 671 L CA 0.977 55.888 54.840 0.118 0.000 0.790 671 L CB 0.171 42.272 42.059 0.071 0.000 0.919 671 L HN 0.303 nan 8.230 nan 0.000 0.443 672 L N -2.464 118.861 121.223 0.170 0.000 2.728 672 L HA 0.171 4.513 4.340 0.004 0.000 0.238 672 L C 2.058 179.050 176.870 0.204 0.000 1.143 672 L CA -0.263 54.755 54.840 0.296 0.000 0.937 672 L CB 0.177 42.450 42.059 0.355 0.000 1.225 672 L HN -0.043 nan 8.230 nan 0.000 0.507 673 S N -0.211 115.554 115.700 0.107 0.000 2.400 673 S HA -0.065 4.408 4.470 0.004 0.000 0.232 673 S C 0.876 175.624 174.600 0.246 0.000 1.025 673 S CA 1.012 59.268 58.200 0.094 0.000 0.993 673 S CB -0.003 63.165 63.200 -0.054 0.000 0.808 673 S HN 0.444 nan 8.310 nan 0.000 0.478 674 S N -0.243 115.531 115.700 0.123 0.000 2.541 674 S HA 0.669 5.141 4.470 0.004 0.000 0.280 674 S C -0.511 173.952 174.600 -0.228 0.000 1.112 674 S CA -0.845 57.299 58.200 -0.092 0.000 0.925 674 S CB 2.247 65.312 63.200 -0.224 0.000 1.067 674 S HN 0.268 nan 8.310 nan 0.000 0.479 675 V N 0.126 119.857 119.914 -0.305 0.000 3.167 675 V HA 0.721 4.843 4.120 0.004 0.000 0.310 675 V C -2.823 173.124 176.094 -0.246 0.000 1.207 675 V CA -2.575 59.571 62.300 -0.256 0.000 1.059 675 V CB 0.828 32.508 31.823 -0.237 0.000 1.079 675 V HN 0.544 nan 8.190 nan 0.000 0.446 676 P HA -0.028 nan 4.420 nan 0.000 0.215 676 P C 0.246 177.520 177.300 -0.043 0.000 1.113 676 P CA 1.683 64.794 63.100 0.017 0.000 0.888 676 P CB 0.102 31.821 31.700 0.031 0.000 0.553 677 K N -3.492 116.894 120.400 -0.023 0.000 2.548 677 K HA 0.085 4.407 4.320 0.004 0.000 0.193 677 K C -0.629 175.962 176.600 -0.015 0.000 1.714 677 K CA 0.335 56.604 56.287 -0.030 0.000 1.024 677 K CB 0.055 32.541 32.500 -0.023 0.000 1.484 677 K HN 0.106 nan 8.250 nan 0.000 0.602 678 D N 0.733 121.128 120.400 -0.008 0.000 2.673 678 D HA 0.229 4.871 4.640 0.004 0.000 0.278 678 D C 0.539 176.839 176.300 -0.001 0.000 1.393 678 D CA 0.291 54.291 54.000 -0.000 0.000 0.805 678 D CB 0.807 41.610 40.800 0.005 0.000 1.110 678 D HN 0.343 nan 8.370 nan 0.000 0.476 679 G N 1.353 110.145 108.800 -0.013 0.000 2.668 679 G HA2 -0.228 3.735 3.960 0.004 0.000 0.266 679 G HA3 -0.228 3.735 3.960 0.004 0.000 0.266 679 G C -0.458 174.419 174.900 -0.038 0.000 1.328 679 G CA -0.122 44.963 45.100 -0.024 0.000 0.911 679 G HN 0.222 nan 8.290 nan 0.000 0.567 680 L N -1.862 119.335 121.223 -0.043 0.000 2.309 680 L HA 0.716 5.059 4.340 0.004 0.000 0.261 680 L C 1.029 177.913 176.870 0.024 0.000 1.021 680 L CA -1.021 53.797 54.840 -0.037 0.000 0.823 680 L CB 1.493 43.489 42.059 -0.105 0.000 1.366 680 L HN 0.468 nan 8.230 nan 0.000 0.423 681 K N -0.654 119.779 120.400 0.055 0.000 2.442 681 K HA -0.030 4.293 4.320 0.004 0.000 0.200 681 K C 0.515 177.188 176.600 0.121 0.000 1.045 681 K CA 1.053 57.423 56.287 0.139 0.000 0.937 681 K CB -0.234 32.508 32.500 0.405 0.000 0.757 681 K HN 0.531 nan 8.250 nan 0.000 0.474 682 S N -0.475 115.283 115.700 0.098 0.000 2.902 682 S HA 0.071 4.544 4.470 0.004 0.000 0.250 682 S C 0.746 175.434 174.600 0.147 0.000 1.046 682 S CA -0.549 57.715 58.200 0.108 0.000 1.069 682 S CB 0.499 63.766 63.200 0.111 0.000 0.967 682 S HN 0.171 nan 8.310 nan 0.000 0.530 683 Q N 3.249 123.128 119.800 0.131 0.000 1.998 683 Q HA -0.272 4.070 4.340 0.004 0.000 0.209 683 Q C 1.647 177.790 176.000 0.239 0.000 1.002 683 Q CA 2.907 58.836 55.803 0.211 0.000 0.858 683 Q CB -0.346 28.476 28.738 0.139 0.000 0.932 683 Q HN 0.619 nan 8.270 nan 0.000 0.416 684 E N 0.419 120.702 120.200 0.137 0.000 2.108 684 E HA -0.253 4.100 4.350 0.004 0.000 0.203 684 E C 2.019 178.673 176.600 0.090 0.000 1.022 684 E CA 1.785 58.241 56.400 0.094 0.000 0.823 684 E CB -0.987 28.750 29.700 0.062 0.000 0.744 684 E HN 0.480 nan 8.360 nan 0.000 0.456 685 L N -0.553 120.737 121.223 0.112 0.000 1.948 685 L HA -0.130 4.212 4.340 0.004 0.000 0.212 685 L C 2.353 179.304 176.870 0.134 0.000 1.074 685 L CA 1.685 56.586 54.840 0.102 0.000 0.753 685 L CB -0.427 41.697 42.059 0.109 0.000 0.888 685 L HN 0.206 nan 8.230 nan 0.000 0.432 686 F N 1.495 121.477 119.950 0.053 0.000 2.060 686 F HA -0.441 4.088 4.527 0.004 0.000 0.293 686 F C 2.280 178.123 175.800 0.070 0.000 1.096 686 F CA 2.452 60.495 58.000 0.072 0.000 1.241 686 F CB -0.893 38.146 39.000 0.066 0.000 0.959 686 F HN 0.347 nan 8.300 nan 0.000 0.499 687 D N -0.099 120.124 120.400 -0.295 0.000 2.092 687 D HA -0.233 4.409 4.640 0.004 0.000 0.193 687 D C 2.129 178.295 176.300 -0.222 0.000 0.994 687 D CA 1.521 55.280 54.000 -0.401 0.000 0.828 687 D CB -0.734 39.998 40.800 -0.113 0.000 0.963 687 D HN 0.402 nan 8.370 nan 0.000 0.450 688 E N 1.490 121.636 120.200 -0.091 0.000 2.082 688 E HA -0.229 4.123 4.350 0.004 0.000 0.215 688 E C 2.346 178.898 176.600 -0.081 0.000 1.048 688 E CA 1.157 57.522 56.400 -0.058 0.000 0.869 688 E CB -0.607 29.084 29.700 -0.016 0.000 0.773 688 E HN 0.363 nan 8.360 nan 0.000 0.466 689 I N 0.246 120.779 120.570 -0.061 0.000 2.058 689 I HA -0.325 3.848 4.170 0.004 0.000 0.235 689 I C 2.960 179.050 176.117 -0.045 0.000 1.053 689 I CA 1.736 63.016 61.300 -0.033 0.000 1.313 689 I CB -0.601 37.454 38.000 0.093 0.000 1.039 689 I HN 0.137 nan 8.210 nan 0.000 0.396 690 R N 0.455 120.901 120.500 -0.090 0.000 2.234 690 R HA -0.364 3.979 4.340 0.004 0.000 0.241 690 R C 2.397 178.699 176.300 0.003 0.000 1.115 690 R CA 3.050 59.105 56.100 -0.074 0.000 0.913 690 R CB -0.548 29.511 30.300 -0.401 0.000 0.911 690 R HN 0.270 nan 8.270 nan 0.000 0.430 691 M N 0.728 120.291 119.600 -0.063 0.000 2.113 691 M HA -0.217 4.266 4.480 0.004 0.000 0.255 691 M C 2.188 178.465 176.300 -0.038 0.000 1.073 691 M CA 2.950 58.239 55.300 -0.017 0.000 1.091 691 M CB -1.116 31.463 32.600 -0.036 0.000 1.309 691 M HN 0.493 nan 8.290 nan 0.000 0.407 692 T N -1.885 112.590 114.554 -0.130 0.000 2.760 692 T HA -0.244 4.109 4.350 0.004 0.000 0.269 692 T C 1.656 176.168 174.700 -0.313 0.000 1.047 692 T CA 1.992 63.944 62.100 -0.246 0.000 1.139 692 T CB -1.109 67.540 68.868 -0.366 0.000 0.855 692 T HN 0.538 nan 8.240 nan 0.000 0.471 693 Y N 1.138 121.431 120.300 -0.011 0.000 2.314 693 Y HA 0.372 4.924 4.550 0.004 0.000 0.294 693 Y C 2.395 178.312 175.900 0.028 0.000 1.119 693 Y CA -0.357 57.742 58.100 -0.003 0.000 1.179 693 Y CB -0.326 38.128 38.460 -0.010 0.000 1.025 693 Y HN 0.214 nan 8.280 nan 0.000 0.541 694 I N -0.098 120.580 120.570 0.179 0.000 2.700 694 I HA -0.271 3.901 4.170 0.004 0.000 0.261 694 I C 1.812 178.011 176.117 0.138 0.000 1.219 694 I CA 1.178 62.597 61.300 0.199 0.000 1.463 694 I CB -0.213 37.926 38.000 0.232 0.000 1.092 694 I HN 0.178 nan 8.210 nan 0.000 0.452 695 K N 0.336 120.767 120.400 0.051 0.000 2.166 695 K HA -0.062 4.261 4.320 0.004 0.000 0.201 695 K C 1.927 178.522 176.600 -0.009 0.000 1.052 695 K CA 0.673 56.956 56.287 -0.007 0.000 0.969 695 K CB -0.165 32.307 32.500 -0.047 0.000 0.761 695 K HN 0.079 nan 8.250 nan 0.000 0.459 696 E N 1.668 121.869 120.200 0.002 0.000 2.150 696 E HA -0.130 4.223 4.350 0.004 0.000 0.193 696 E C 1.763 178.392 176.600 0.048 0.000 0.985 696 E CA 0.519 56.931 56.400 0.019 0.000 0.814 696 E CB -0.167 29.570 29.700 0.061 0.000 0.752 696 E HN 0.094 nan 8.360 nan 0.000 0.466 697 L N -0.433 120.840 121.223 0.084 0.000 2.109 697 L HA 0.137 4.479 4.340 0.004 0.000 0.207 697 L C 2.012 178.927 176.870 0.075 0.000 1.086 697 L CA 2.243 57.134 54.840 0.084 0.000 0.760 697 L CB -1.032 41.091 42.059 0.108 0.000 0.910 697 L HN 0.164 nan 8.230 nan 0.000 0.437 698 G N -0.017 108.816 108.800 0.055 0.000 2.433 698 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 698 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 698 G C 1.561 176.424 174.900 -0.062 0.000 1.186 698 G CA 0.870 45.940 45.100 -0.050 0.000 0.779 698 G HN 0.474 nan 8.290 nan 0.000 0.543 699 K N 0.936 121.309 120.400 -0.045 0.000 2.113 699 K HA -0.065 4.257 4.320 0.004 0.000 0.208 699 K C 2.869 179.458 176.600 -0.018 0.000 1.047 699 K CA 1.108 57.373 56.287 -0.036 0.000 0.928 699 K CB -0.324 32.160 32.500 -0.027 0.000 0.716 699 K HN 0.287 nan 8.250 nan 0.000 0.446 700 A N 1.969 124.789 122.820 -0.001 0.000 1.858 700 A HA -0.152 4.170 4.320 0.004 0.000 0.216 700 A C 2.215 179.809 177.584 0.016 0.000 1.190 700 A CA 1.366 53.410 52.037 0.011 0.000 0.617 700 A CB -0.617 18.394 19.000 0.020 0.000 0.827 700 A HN 0.187 nan 8.150 nan 0.000 0.443 701 I N -0.398 120.181 120.570 0.014 0.000 2.226 701 I HA -0.216 3.956 4.170 0.004 0.000 0.245 701 I C 2.345 178.456 176.117 -0.010 0.000 1.100 701 I CA 1.045 62.353 61.300 0.013 0.000 1.374 701 I CB -0.608 37.406 38.000 0.023 0.000 1.057 701 I HN 0.155 nan 8.210 nan 0.000 0.413 702 V N 0.848 120.740 119.914 -0.037 0.000 2.218 702 V HA -0.314 3.809 4.120 0.004 0.000 0.251 702 V C 1.016 177.101 176.094 -0.015 0.000 1.057 702 V CA 1.680 63.954 62.300 -0.043 0.000 1.022 702 V CB -0.949 30.842 31.823 -0.052 0.000 0.645 702 V HN 0.436 nan 8.190 nan 0.000 0.451 703 K N 0.777 121.174 120.400 -0.005 0.000 2.511 703 K HA 0.132 4.454 4.320 0.004 0.000 0.277 703 K C 0.385 176.994 176.600 0.015 0.000 1.025 703 K CA 0.671 56.963 56.287 0.008 0.000 1.112 703 K CB -0.095 32.414 32.500 0.015 0.000 0.859 703 K HN 0.347 nan 8.250 nan 0.000 0.485 709 S N 0.446 116.164 115.700 0.031 0.000 4.148 709 S HA -0.150 4.322 4.470 0.004 0.000 0.630 709 S C -0.796 173.849 174.600 0.075 0.000 1.803 709 S CA 1.086 59.314 58.200 0.047 0.000 3.830 709 S CB -1.643 61.581 63.200 0.041 0.000 0.237 709 S HN 1.377 nan 8.310 nan 0.000 0.574 710 Q N 2.624 122.475 119.800 0.086 0.000 2.265 710 Q HA 0.408 4.751 4.340 0.004 0.000 0.217 710 Q C 0.581 176.670 176.000 0.149 0.000 0.916 710 Q CA 1.259 57.142 55.803 0.134 0.000 0.948 710 Q CB -1.771 27.033 28.738 0.110 0.000 1.020 710 Q HN 0.583 nan 8.270 nan 0.000 0.462 711 N N 0.487 119.232 118.700 0.074 0.000 2.251 711 N HA -0.241 4.501 4.740 0.004 0.000 0.196 711 N C 0.290 175.810 175.510 0.016 0.000 0.993 711 N CA 1.843 54.895 53.050 0.003 0.000 0.896 711 N CB -0.536 37.887 38.487 -0.106 0.000 0.994 711 N HN 0.534 nan 8.380 nan 0.000 0.452 712 W N 1.138 122.477 121.300 0.065 0.000 2.364 712 W HA -0.185 4.476 4.660 0.001 0.000 0.281 712 W C 2.624 179.253 176.519 0.182 0.000 1.219 712 W CA 1.222 58.621 57.345 0.090 0.000 1.220 712 W CB -0.177 29.297 29.460 0.024 0.000 1.127 712 W HN 0.297 nan 8.180 nan 0.000 0.556 713 Q N 0.552 120.561 119.800 0.349 0.000 2.062 713 Q HA -0.211 4.131 4.340 0.004 0.000 0.196 713 Q C 2.301 178.475 176.000 0.289 0.000 0.967 713 Q CA 1.548 57.528 55.803 0.295 0.000 0.832 713 Q CB -0.275 28.573 28.738 0.184 0.000 0.899 713 Q HN -0.001 nan 8.270 nan 0.000 0.442 714 R N 0.212 120.827 120.500 0.192 0.000 2.112 714 R HA -0.225 4.117 4.340 0.004 0.000 0.242 714 R C 1.887 178.262 176.300 0.125 0.000 1.137 714 R CA 2.187 58.360 56.100 0.122 0.000 0.944 714 R CB -1.258 29.091 30.300 0.080 0.000 0.857 714 R HN 0.457 nan 8.270 nan 0.000 0.435 715 F N 0.181 120.140 119.950 0.014 0.000 2.091 715 F HA -0.290 4.238 4.527 0.002 0.000 0.299 715 F C 2.103 177.941 175.800 0.064 0.000 1.103 715 F CA 2.258 60.242 58.000 -0.027 0.000 1.228 715 F CB -0.919 38.002 39.000 -0.131 0.000 0.984 715 F HN 0.249 nan 8.300 nan 0.000 0.477 716 Y N 0.986 121.385 120.300 0.165 0.000 2.053 716 Y HA -0.361 4.191 4.550 0.003 0.000 0.277 716 Y C 2.560 178.410 175.900 -0.083 0.000 1.159 716 Y CA 2.311 60.452 58.100 0.067 0.000 1.125 716 Y CB -0.752 37.773 38.460 0.109 0.000 0.969 716 Y HN 0.224 nan 8.280 nan 0.000 0.492 717 Q N 0.377 120.056 119.800 -0.202 0.000 2.014 717 Q HA -0.254 4.089 4.340 0.004 0.000 0.207 717 Q C 2.339 178.155 176.000 -0.308 0.000 0.993 717 Q CA 2.561 58.172 55.803 -0.320 0.000 0.850 717 Q CB -0.478 28.207 28.738 -0.088 0.000 0.916 717 Q HN 0.563 nan 8.270 nan 0.000 0.417 718 L N 0.031 121.110 121.223 -0.240 0.000 1.971 718 L HA -0.258 4.085 4.340 0.004 0.000 0.215 718 L C 2.544 179.211 176.870 -0.338 0.000 1.072 718 L CA 1.639 56.334 54.840 -0.241 0.000 0.758 718 L CB -1.198 40.716 42.059 -0.243 0.000 0.889 718 L HN 0.302 nan 8.230 nan 0.000 0.433 719 T N -0.763 113.466 114.554 -0.541 0.000 2.737 719 T HA -0.249 4.103 4.350 0.004 0.000 0.269 719 T C 1.914 176.467 174.700 -0.245 0.000 1.040 719 T CA 1.708 63.397 62.100 -0.684 0.000 1.142 719 T CB -0.186 68.162 68.868 -0.867 0.000 0.861 719 T HN 0.089 nan 8.240 nan 0.000 0.456 720 K N 0.539 120.814 120.400 -0.209 0.000 2.439 720 K HA 0.135 4.458 4.320 0.004 0.000 0.197 720 K C 1.636 178.211 176.600 -0.042 0.000 1.041 720 K CA 0.309 56.542 56.287 -0.090 0.000 0.970 720 K CB -0.285 31.947 32.500 -0.446 0.000 0.773 720 K HN 0.198 nan 8.250 nan 0.000 0.479 721 L N -0.009 121.160 121.223 -0.090 0.000 2.446 721 L HA 0.197 4.539 4.340 0.004 0.000 0.219 721 L C 1.199 178.046 176.870 -0.038 0.000 1.116 721 L CA 1.078 55.902 54.840 -0.027 0.000 0.844 721 L CB 0.051 42.086 42.059 -0.039 0.000 0.970 721 L HN 0.154 nan 8.230 nan 0.000 0.457 722 L N -0.933 120.250 121.223 -0.067 0.000 2.313 722 L HA -0.077 4.266 4.340 0.004 0.000 0.214 722 L C 1.474 178.273 176.870 -0.119 0.000 1.119 722 L CA 0.857 55.628 54.840 -0.114 0.000 0.809 722 L CB -0.304 41.761 42.059 0.011 0.000 0.933 722 L HN 0.258 nan 8.230 nan 0.000 0.449 723 D N -1.369 119.051 120.400 0.032 0.000 2.213 723 D HA -0.138 4.504 4.640 0.004 0.000 0.205 723 D C 2.284 178.616 176.300 0.052 0.000 0.961 723 D CA 0.738 54.781 54.000 0.071 0.000 0.853 723 D CB 0.203 41.133 40.800 0.217 0.000 0.967 723 D HN -0.013 nan 8.370 nan 0.000 0.496 724 S N -0.105 115.628 115.700 0.054 0.000 2.368 724 S HA -0.148 4.324 4.470 0.004 0.000 0.225 724 S C 1.933 176.559 174.600 0.043 0.000 1.030 724 S CA 0.853 59.099 58.200 0.076 0.000 0.999 724 S CB -0.123 63.188 63.200 0.185 0.000 0.844 724 S HN 0.094 nan 8.310 nan 0.000 0.459 725 M N 0.633 120.230 119.600 -0.005 0.000 2.195 725 M HA -0.148 4.334 4.480 0.004 0.000 0.260 725 M C 1.792 178.072 176.300 -0.033 0.000 1.066 725 M CA 1.554 56.828 55.300 -0.043 0.000 1.089 725 M CB -1.725 30.776 32.600 -0.166 0.000 1.377 725 M HN 0.552 nan 8.290 nan 0.000 0.411 726 H N -0.325 118.739 119.070 -0.010 0.000 2.352 726 H HA -0.140 4.418 4.556 0.004 0.000 0.299 726 H C 2.078 177.392 175.328 -0.024 0.000 1.097 726 H CA 1.475 57.511 56.048 -0.020 0.000 1.311 726 H CB 0.179 29.927 29.762 -0.024 0.000 1.377 726 H HN 0.514 nan 8.280 nan 0.000 0.504 727 E N 0.047 120.304 120.200 0.094 0.000 2.046 727 E HA -0.122 4.230 4.350 0.004 0.000 0.190 727 E C 2.423 179.003 176.600 -0.033 0.000 0.982 727 E CA 1.062 57.468 56.400 0.011 0.000 0.800 727 E CB 0.058 29.741 29.700 -0.030 0.000 0.756 727 E HN 0.184 nan 8.360 nan 0.000 0.449 728 V N 1.550 121.440 119.914 -0.041 0.000 2.220 728 V HA -0.295 3.828 4.120 0.004 0.000 0.250 728 V C 2.450 178.514 176.094 -0.050 0.000 1.056 728 V CA 1.861 64.132 62.300 -0.049 0.000 1.016 728 V CB -0.751 31.091 31.823 0.031 0.000 0.639 728 V HN 0.134 nan 8.190 nan 0.000 0.446 729 V N 0.353 120.257 119.914 -0.016 0.000 2.660 729 V HA -0.329 3.794 4.120 0.004 0.000 0.257 729 V C 2.398 178.492 176.094 -0.001 0.000 1.088 729 V CA 2.361 64.642 62.300 -0.031 0.000 1.106 729 V CB -0.880 30.940 31.823 -0.005 0.000 0.686 729 V HN 0.791 nan 8.190 nan 0.000 0.481 730 E N 1.013 121.227 120.200 0.022 0.000 2.016 730 E HA -0.225 4.128 4.350 0.004 0.000 0.190 730 E C 1.966 178.570 176.600 0.007 0.000 0.985 730 E CA 1.649 58.087 56.400 0.063 0.000 0.802 730 E CB -0.261 29.467 29.700 0.047 0.000 0.762 730 E HN 0.702 nan 8.360 nan 0.000 0.448 731 N N 0.477 119.109 118.700 -0.114 0.000 2.192 731 N HA -0.157 4.585 4.740 0.004 0.000 0.188 731 N C 1.842 177.257 175.510 -0.159 0.000 1.013 731 N CA 1.377 54.293 53.050 -0.222 0.000 0.863 731 N CB -0.101 38.025 38.487 -0.601 0.000 0.990 731 N HN 0.214 nan 8.380 nan 0.000 0.430 732 L N 0.033 121.182 121.223 -0.124 0.000 2.141 732 L HA -0.084 4.259 4.340 0.004 0.000 0.209 732 L C 1.857 178.737 176.870 0.017 0.000 1.094 732 L CA 0.784 55.597 54.840 -0.046 0.000 0.763 732 L CB -0.411 41.605 42.059 -0.071 0.000 0.908 732 L HN 0.219 nan 8.230 nan 0.000 0.437 733 L N -0.409 120.831 121.223 0.029 0.000 2.109 733 L HA -0.107 4.235 4.340 0.004 0.000 0.207 733 L C 2.253 179.155 176.870 0.054 0.000 1.086 733 L CA 0.699 55.603 54.840 0.107 0.000 0.760 733 L CB -0.607 41.544 42.059 0.152 0.000 0.910 733 L HN 0.306 nan 8.230 nan 0.000 0.437 734 N N -0.583 118.075 118.700 -0.070 0.000 2.289 734 N HA -0.218 4.524 4.740 0.004 0.000 0.184 734 N C 1.677 176.679 175.510 -0.845 0.000 1.016 734 N CA 1.303 54.023 53.050 -0.550 0.000 0.872 734 N CB -0.206 38.154 38.487 -0.212 0.000 0.973 734 N HN 0.304 nan 8.380 nan 0.000 0.433 735 Y N 0.384 120.449 120.300 -0.391 0.000 2.347 735 Y HA 0.023 4.575 4.550 0.004 0.000 0.294 735 Y C 2.518 178.350 175.900 -0.114 0.000 1.117 735 Y CA 0.086 58.043 58.100 -0.239 0.000 1.184 735 Y CB -0.635 37.766 38.460 -0.098 0.000 1.047 735 Y HN 0.122 nan 8.280 nan 0.000 0.546 736 C N 0.876 120.301 119.300 0.208 0.000 2.435 736 C HA -0.137 4.326 4.460 0.004 0.000 0.279 736 C C 2.711 177.925 174.990 0.373 0.000 1.321 736 C CA 1.145 60.367 59.018 0.340 0.000 1.752 736 C CB -2.062 25.871 27.740 0.322 0.000 1.959 736 C HN 0.574 nan 8.230 nan 0.000 0.500 737 F N 1.954 122.043 119.950 0.232 0.000 2.234 737 F HA 0.078 4.608 4.527 0.004 0.000 0.296 737 F C 2.222 178.147 175.800 0.209 0.000 1.089 737 F CA 1.247 59.370 58.000 0.204 0.000 1.343 737 F CB -1.507 37.572 39.000 0.132 0.000 1.040 737 F HN 0.253 nan 8.300 nan 0.000 0.498 738 Q N 0.879 120.876 119.800 0.329 0.000 2.002 738 Q HA -0.168 4.174 4.340 0.004 0.000 0.204 738 Q C 2.364 178.517 176.000 0.255 0.000 0.988 738 Q CA 2.746 58.727 55.803 0.297 0.000 0.843 738 Q CB -0.958 27.774 28.738 -0.010 0.000 0.908 738 Q HN 0.662 nan 8.270 nan 0.000 0.420 739 T N -0.711 114.015 114.554 0.286 0.000 2.778 739 T HA -0.205 4.148 4.350 0.004 0.000 0.269 739 T C 1.524 176.483 174.700 0.432 0.000 1.050 739 T CA 1.241 63.560 62.100 0.365 0.000 1.137 739 T CB -0.414 68.735 68.868 0.469 0.000 0.860 739 T HN 0.270 nan 8.240 nan 0.000 0.468 740 F N 1.535 121.593 119.950 0.180 0.000 2.367 740 F HA 0.322 4.851 4.527 0.004 0.000 0.298 740 F C 1.681 177.431 175.800 -0.083 0.000 1.094 740 F CA 0.048 57.907 58.000 -0.236 0.000 1.409 740 F CB -0.242 38.433 39.000 -0.541 0.000 1.064 740 F HN 0.113 nan 8.300 nan 0.000 0.528 741 L N -0.609 120.584 121.223 -0.049 0.000 2.116 741 L HA 0.004 4.347 4.340 0.004 0.000 0.200 741 L C 0.441 177.261 176.870 -0.083 0.000 1.084 741 L CA 0.634 55.402 54.840 -0.121 0.000 0.766 741 L CB -0.860 41.229 42.059 0.051 0.000 0.930 741 L HN -0.137 nan 8.230 nan 0.000 0.453 742 D N 0.909 121.316 120.400 0.012 0.000 2.434 742 D HA -0.060 4.583 4.640 0.004 0.000 0.252 742 D C 0.659 176.953 176.300 -0.010 0.000 1.185 742 D CA 0.532 54.535 54.000 0.005 0.000 0.886 742 D CB 0.776 41.598 40.800 0.036 0.000 1.148 742 D HN 0.001 nan 8.370 nan 0.000 0.483 743 K N 2.155 122.531 120.400 -0.041 0.000 2.387 743 K HA 0.068 4.390 4.320 0.004 0.000 0.198 743 K C 0.551 177.112 176.600 -0.065 0.000 1.022 743 K CA 0.051 56.305 56.287 -0.055 0.000 1.128 743 K CB 0.402 32.861 32.500 -0.069 0.000 0.853 743 K HN 0.330 nan 8.250 nan 0.000 0.523 744 T N 1.098 115.625 114.554 -0.044 0.000 3.144 744 T HA 0.119 4.472 4.350 0.004 0.000 0.249 744 T C 1.209 175.880 174.700 -0.047 0.000 1.089 744 T CA 0.091 62.163 62.100 -0.046 0.000 0.989 744 T CB 0.143 68.997 68.868 -0.024 0.000 0.992 744 T HN 0.149 nan 8.240 nan 0.000 0.540 745 M N -0.098 119.475 119.600 -0.045 0.000 2.718 745 M HA 0.248 4.730 4.480 0.004 0.000 0.259 745 M C 1.112 177.323 176.300 -0.149 0.000 1.240 745 M CA 0.544 55.828 55.300 -0.025 0.000 1.210 745 M CB -0.514 32.123 32.600 0.063 0.000 1.281 745 M HN 0.094 nan 8.290 nan 0.000 0.515 746 S N 0.689 116.278 115.700 -0.185 0.000 3.533 746 S HA -0.063 4.409 4.470 0.004 0.000 0.287 746 S C -0.032 174.382 174.600 -0.310 0.000 1.241 746 S CA 0.045 58.009 58.200 -0.393 0.000 0.858 746 S CB -1.716 61.016 63.200 -0.780 0.000 1.033 746 S HN 0.413 nan 8.310 nan 0.000 0.619 747 I N 1.253 121.838 120.570 0.024 0.000 2.392 747 I HA 0.507 4.680 4.170 0.004 0.000 0.295 747 I C 0.260 176.538 176.117 0.268 0.000 0.985 747 I CA -0.424 61.009 61.300 0.222 0.000 1.221 747 I CB 1.625 39.773 38.000 0.246 0.000 1.366 747 I HN 0.042 nan 8.210 nan 0.000 0.467 748 E N 4.955 125.307 120.200 0.255 0.000 2.199 748 E HA 0.533 4.885 4.350 0.004 0.000 0.269 748 E C -1.534 175.213 176.600 0.244 0.000 0.899 748 E CA -0.425 56.153 56.400 0.296 0.000 0.772 748 E CB 1.221 31.055 29.700 0.223 0.000 1.155 748 E HN 0.153 nan 8.360 nan 0.000 0.408 749 F N 4.295 124.349 119.950 0.174 0.000 2.458 749 F HA 0.508 5.037 4.527 0.004 0.000 0.330 749 F C -1.662 174.200 175.800 0.104 0.000 1.082 749 F CA -2.258 55.834 58.000 0.154 0.000 0.995 749 F CB 1.105 40.231 39.000 0.211 0.000 1.170 749 F HN 0.325 nan 8.300 nan 0.000 0.478 750 P HA 0.139 nan 4.420 nan 0.000 0.274 750 P C 0.049 177.426 177.300 0.128 0.000 1.256 750 P CA -0.180 62.999 63.100 0.132 0.000 0.795 750 P CB 1.058 32.803 31.700 0.075 0.000 1.038 751 E N -0.172 120.077 120.200 0.081 0.000 2.085 751 E HA -0.181 4.172 4.350 0.004 0.000 0.194 751 E C 1.962 178.564 176.600 0.002 0.000 0.994 751 E CA 1.138 57.570 56.400 0.053 0.000 0.801 751 E CB -0.315 29.406 29.700 0.035 0.000 0.743 751 E HN 0.319 nan 8.360 nan 0.000 0.453 752 M N 0.639 120.228 119.600 -0.019 0.000 2.308 752 M HA -0.243 4.240 4.480 0.004 0.000 0.257 752 M C 2.291 178.487 176.300 -0.173 0.000 1.070 752 M CA 1.725 56.976 55.300 -0.081 0.000 1.080 752 M CB -1.011 31.545 32.600 -0.074 0.000 1.274 752 M HN 0.164 nan 8.290 nan 0.000 0.434 753 L N -1.432 119.683 121.223 -0.180 0.000 2.456 753 L HA -0.106 4.236 4.340 0.004 0.000 0.224 753 L C 2.448 179.131 176.870 -0.311 0.000 1.148 753 L CA 0.540 55.184 54.840 -0.326 0.000 0.825 753 L CB -1.264 40.709 42.059 -0.144 0.000 0.937 753 L HN 0.261 nan 8.230 nan 0.000 0.450 754 A N 0.935 123.669 122.820 -0.143 0.000 1.821 754 A HA -0.223 4.099 4.320 0.004 0.000 0.215 754 A C 2.210 179.718 177.584 -0.128 0.000 1.214 754 A CA 1.588 53.577 52.037 -0.080 0.000 0.608 754 A CB -0.611 18.430 19.000 0.068 0.000 0.862 754 A HN 0.327 nan 8.150 nan 0.000 0.448 755 E N 0.246 120.389 120.200 -0.095 0.000 2.086 755 E HA -0.240 4.112 4.350 0.004 0.000 0.205 755 E C 1.684 178.187 176.600 -0.162 0.000 1.027 755 E CA 2.211 58.552 56.400 -0.098 0.000 0.830 755 E CB -0.543 29.103 29.700 -0.089 0.000 0.751 755 E HN 0.620 nan 8.360 nan 0.000 0.456 756 I N -0.067 120.356 120.570 -0.245 0.000 2.163 756 I HA -0.291 3.882 4.170 0.004 0.000 0.243 756 I C 2.380 178.303 176.117 -0.323 0.000 1.085 756 I CA 1.208 62.306 61.300 -0.335 0.000 1.347 756 I CB -0.401 37.255 38.000 -0.573 0.000 1.044 756 I HN 0.167 nan 8.210 nan 0.000 0.408 757 I N 0.146 120.473 120.570 -0.405 0.000 2.130 757 I HA -0.240 3.933 4.170 0.004 0.000 0.232 757 I C 2.600 178.551 176.117 -0.277 0.000 1.064 757 I CA 1.605 62.641 61.300 -0.440 0.000 1.338 757 I CB -0.827 36.552 38.000 -1.035 0.000 1.084 757 I HN 0.196 nan 8.210 nan 0.000 0.404 758 T N 1.148 115.574 114.554 -0.214 0.000 2.578 758 T HA -0.362 3.991 4.350 0.004 0.000 0.252 758 T C 1.676 176.351 174.700 -0.041 0.000 1.192 758 T CA 2.346 64.445 62.100 -0.001 0.000 1.143 758 T CB -0.894 67.993 68.868 0.033 0.000 0.848 758 T HN 0.415 nan 8.240 nan 0.000 0.450 759 N N 0.614 119.266 118.700 -0.079 0.000 2.000 759 N HA -0.174 4.568 4.740 0.004 0.000 0.197 759 N C 1.857 177.326 175.510 -0.069 0.000 1.076 759 N CA 1.660 54.666 53.050 -0.073 0.000 0.869 759 N CB -0.397 38.030 38.487 -0.100 0.000 1.068 759 N HN 0.319 nan 8.380 nan 0.000 0.426 760 Q N 0.709 120.451 119.800 -0.097 0.000 2.468 760 Q HA -0.163 4.180 4.340 0.004 0.000 0.216 760 Q C 2.011 177.932 176.000 -0.132 0.000 0.991 760 Q CA 0.917 56.665 55.803 -0.090 0.000 0.900 760 Q CB -0.396 28.288 28.738 -0.090 0.000 0.930 760 Q HN 0.625 nan 8.270 nan 0.000 0.473 761 I N -0.042 120.465 120.570 -0.105 0.000 2.209 761 I HA -0.174 3.998 4.170 0.004 0.000 0.220 761 I C -0.820 175.314 176.117 0.029 0.000 1.056 761 I CA 0.261 61.507 61.300 -0.090 0.000 1.354 761 I CB -2.176 35.795 38.000 -0.048 0.000 1.145 761 I HN -0.050 nan 8.210 nan 0.000 0.396 762 P HA -0.155 nan 4.420 nan 0.000 0.226 762 P C 1.258 178.616 177.300 0.097 0.000 1.146 762 P CA 1.313 64.439 63.100 0.043 0.000 0.773 762 P CB -0.092 31.610 31.700 0.004 0.000 0.772 763 K N 0.345 120.809 120.400 0.105 0.000 1.975 763 K HA -0.199 4.124 4.320 0.004 0.000 0.224 763 K C 2.158 178.902 176.600 0.241 0.000 1.038 763 K CA 1.789 58.153 56.287 0.128 0.000 1.009 763 K CB -1.047 31.507 32.500 0.089 0.000 0.750 763 K HN 0.191 nan 8.250 nan 0.000 0.445 764 Y N 0.037 120.385 120.300 0.081 0.000 2.465 764 Y HA -0.065 4.488 4.550 0.004 0.000 0.289 764 Y C 1.150 177.079 175.900 0.048 0.000 1.150 764 Y CA 0.703 58.864 58.100 0.102 0.000 1.293 764 Y CB -0.076 38.483 38.460 0.165 0.000 0.977 764 Y HN -0.021 nan 8.280 nan 0.000 0.556 765 S N 1.192 117.107 115.700 0.359 0.000 2.803 765 S HA 0.044 4.516 4.470 0.004 0.000 0.228 765 S C 0.230 174.826 174.600 -0.007 0.000 0.953 765 S CA 0.097 58.330 58.200 0.055 0.000 0.983 765 S CB -0.652 62.650 63.200 0.170 0.000 0.784 765 S HN 0.589 nan 8.310 nan 0.000 0.498 766 N N 0.278 118.975 118.700 -0.005 0.000 2.305 766 N HA 0.180 4.923 4.740 0.004 0.000 0.248 766 N C 0.747 176.237 175.510 -0.034 0.000 1.290 766 N CA -0.083 52.961 53.050 -0.011 0.000 0.873 766 N CB 0.940 39.438 38.487 0.018 0.000 1.261 766 N HN 0.376 nan 8.380 nan 0.000 0.504 767 G N 2.358 111.108 108.800 -0.083 0.000 2.337 767 G HA2 -0.349 3.613 3.960 0.004 0.000 0.290 767 G HA3 -0.349 3.613 3.960 0.004 0.000 0.290 767 G C 0.595 175.464 174.900 -0.052 0.000 1.003 767 G CA 0.984 46.027 45.100 -0.095 0.000 0.825 767 G HN 0.710 nan 8.290 nan 0.000 0.509 768 N N -0.516 118.179 118.700 -0.009 0.000 2.461 768 N HA 0.121 4.864 4.740 0.004 0.000 0.188 768 N C 1.347 176.876 175.510 0.031 0.000 1.134 768 N CA 0.515 53.578 53.050 0.022 0.000 0.878 768 N CB 0.394 38.915 38.487 0.056 0.000 0.972 768 N HN 0.801 nan 8.380 nan 0.000 0.456 769 I N -1.808 118.759 120.570 -0.005 0.000 3.076 769 I HA 0.452 4.624 4.170 0.004 0.000 0.313 769 I C -0.872 175.141 176.117 -0.174 0.000 1.053 769 I CA -1.072 60.172 61.300 -0.093 0.000 1.048 769 I CB 2.096 39.999 38.000 -0.162 0.000 1.264 769 I HN -0.247 nan 8.210 nan 0.000 0.498 770 K N 2.937 123.180 120.400 -0.263 0.000 2.545 770 K HA 0.388 4.710 4.320 0.004 0.000 0.252 770 K C -1.277 175.144 176.600 -0.298 0.000 0.948 770 K CA -0.672 55.478 56.287 -0.229 0.000 0.827 770 K CB 1.348 33.756 32.500 -0.154 0.000 1.128 770 K HN 0.594 nan 8.250 nan 0.000 0.429 771 K N 5.567 125.752 120.400 -0.358 0.000 2.220 771 K HA 0.183 4.505 4.320 0.004 0.000 0.283 771 K C -0.060 176.284 176.600 -0.426 0.000 1.098 771 K CA -0.288 55.617 56.287 -0.636 0.000 0.928 771 K CB 0.326 32.313 32.500 -0.855 0.000 1.214 771 K HN 0.473 nan 8.250 nan 0.000 0.442 772 L N 4.752 125.876 121.223 -0.165 0.000 2.499 772 L HA 0.098 4.441 4.340 0.004 0.000 0.273 772 L C 0.468 177.339 176.870 0.002 0.000 1.195 772 L CA 0.217 55.025 54.840 -0.054 0.000 0.882 772 L CB -0.063 41.981 42.059 -0.026 0.000 1.133 772 L HN 0.422 nan 8.230 nan 0.000 0.483 773 L N 2.130 123.282 121.223 -0.118 0.000 2.391 773 L HA 0.457 4.799 4.340 0.004 0.000 0.266 773 L C -0.059 176.595 176.870 -0.359 0.000 1.035 773 L CA -0.466 54.300 54.840 -0.123 0.000 0.877 773 L CB 1.250 43.309 42.059 -0.000 0.000 1.504 773 L HN 0.428 nan 8.230 nan 0.000 0.503 774 F N -2.450 117.430 119.950 -0.117 0.000 2.455 774 F HA 0.207 4.737 4.527 0.006 0.000 0.278 774 F C 0.347 175.900 175.800 -0.411 0.000 0.887 774 F CA -0.202 57.596 58.000 -0.337 0.000 1.104 774 F CB 0.525 39.152 39.000 -0.622 0.000 0.949 774 F HN 0.219 nan 8.300 nan 0.000 0.750 775 H N 1.121 120.373 119.070 0.302 0.000 2.589 775 H HA 0.566 5.125 4.556 0.005 0.000 0.335 775 H C -0.781 174.634 175.328 0.146 0.000 1.019 775 H CA -0.591 55.586 56.048 0.216 0.000 1.213 775 H CB 1.524 31.425 29.762 0.232 0.000 1.472 775 H HN 0.039 nan 8.280 nan 0.000 0.508 776 Q N 0.000 119.925 119.800 0.208 0.000 2.315 776 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 776 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 776 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481