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 3hzj_1_B DATA FIRST_RESID 531 DATA SEQUENCE LSTLVKSGVP EALRAEVWQL LXXXXXXXXX XXRYRILITK DSAQESVITR DATA SEQUENCE DIHRTFPAHD YFKDTGGDGQ ESLYKICKAY SVYDEDIGYC QGQSFLAAVL DATA SEQUENCE LLHXPEEQAF CVLVKIXYDY GLRDLYRNNF EDLHCKFYQL ERLXQEQLPD DATA SEQUENCE LHSHFSDLNL EAHXYASQWF LTLFTAKFPL CXVFHIIDLL LCEGLNIIFH DATA SEQUENCE VALALLKTSK EDLLQADFEG ALKFFRVQLP KRYRAEENAR RLXEQACNIK DATA SEQUENCE VPTKKLKKYE KEYQTXR 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 531 L HA 0.000 nan 4.340 nan 0.000 0.249 531 L C 0.000 176.881 176.870 0.018 0.000 1.165 531 L CA 0.000 54.849 54.840 0.015 0.000 0.813 531 L CB 0.000 42.068 42.059 0.015 0.000 0.961 532 S N 0.678 116.389 115.700 0.018 0.000 2.871 532 S HA 0.531 4.990 4.470 -0.018 0.000 0.254 532 S C 1.416 176.026 174.600 0.018 0.000 1.088 532 S CA 1.563 59.775 58.200 0.021 0.000 1.166 532 S CB -1.114 62.097 63.200 0.018 0.000 0.826 532 S HN 1.666 nan 8.310 nan 0.000 0.471 533 T N -0.698 113.866 114.554 0.018 0.000 3.046 533 T HA 0.479 4.818 4.350 -0.018 0.000 0.242 533 T C 2.147 176.859 174.700 0.020 0.000 1.018 533 T CA 1.211 63.321 62.100 0.016 0.000 1.131 533 T CB -0.693 68.183 68.868 0.013 0.000 0.904 533 T HN 0.779 nan 8.240 nan 0.000 0.459 534 L N 1.091 122.327 121.223 0.021 0.000 2.291 534 L HA 0.291 4.620 4.340 -0.018 0.000 0.214 534 L C 2.939 179.831 176.870 0.036 0.000 1.120 534 L CA 1.510 56.364 54.840 0.024 0.000 0.799 534 L CB -1.472 40.597 42.059 0.017 0.000 0.925 534 L HN 0.395 nan 8.230 nan 0.000 0.446 535 V N 0.430 120.368 119.914 0.041 0.000 2.427 535 V HA -0.199 3.910 4.120 -0.018 0.000 0.248 535 V C 3.298 179.434 176.094 0.070 0.000 1.051 535 V CA 2.244 64.579 62.300 0.059 0.000 1.048 535 V CB -1.028 30.829 31.823 0.056 0.000 0.666 535 V HN 0.804 nan 8.190 nan 0.000 0.456 536 K N 0.260 120.688 120.400 0.046 0.000 2.057 536 K HA -0.192 4.117 4.320 -0.018 0.000 0.207 536 K C 2.344 178.974 176.600 0.051 0.000 1.049 536 K CA 2.173 58.482 56.287 0.037 0.000 0.931 536 K CB -1.513 30.995 32.500 0.014 0.000 0.714 536 K HN 0.654 nan 8.250 nan 0.000 0.440 537 S N -0.183 115.548 115.700 0.052 0.000 2.399 537 S HA 0.380 4.839 4.470 -0.018 0.000 0.231 537 S C 1.340 176.016 174.600 0.127 0.000 1.022 537 S CA 1.474 59.709 58.200 0.059 0.000 0.983 537 S CB -0.335 62.891 63.200 0.043 0.000 0.803 537 S HN 1.846 nan 8.310 nan 0.000 0.480 538 G N -0.464 108.428 108.800 0.153 0.000 3.088 538 G HA2 0.261 4.210 3.960 -0.018 0.000 0.620 538 G HA3 0.261 4.210 3.960 -0.018 0.000 0.620 538 G C -0.781 174.156 174.900 0.061 0.000 1.375 538 G CA -0.491 44.732 45.100 0.205 0.000 1.016 538 G HN 0.671 nan 8.290 nan 0.000 0.590 539 V N 4.466 124.390 119.914 0.017 0.000 2.446 539 V HA 0.250 4.359 4.120 -0.018 0.000 0.276 539 V C -1.181 174.837 176.094 -0.127 0.000 1.030 539 V CA -0.616 61.659 62.300 -0.042 0.000 1.033 539 V CB 0.994 32.803 31.823 -0.024 0.000 0.993 539 V HN 0.632 nan 8.190 nan 0.000 0.477 540 P HA 0.006 nan 4.420 nan 0.000 0.266 540 P C 0.808 177.963 177.300 -0.242 0.000 1.193 540 P CA 0.097 63.115 63.100 -0.136 0.000 0.770 540 P CB 0.764 32.405 31.700 -0.099 0.000 0.836 541 E N 3.413 123.471 120.200 -0.237 0.000 2.038 541 E HA -0.231 4.108 4.350 -0.018 0.000 0.195 541 E C 1.825 178.177 176.600 -0.413 0.000 1.000 541 E CA 2.188 58.372 56.400 -0.360 0.000 0.803 541 E CB -0.845 28.737 29.700 -0.198 0.000 0.750 541 E HN 0.462 nan 8.360 nan 0.000 0.448 542 A N -0.276 122.390 122.820 -0.257 0.000 2.168 542 A HA 0.002 4.311 4.320 -0.018 0.000 0.215 542 A C 1.992 179.436 177.584 -0.233 0.000 1.152 542 A CA 0.794 52.698 52.037 -0.221 0.000 0.716 542 A CB -0.319 18.598 19.000 -0.139 0.000 0.794 542 A HN 0.335 nan 8.150 nan 0.000 0.465 543 L N -1.568 119.504 121.223 -0.250 0.000 2.554 543 L HA 0.087 4.416 4.340 -0.018 0.000 0.225 543 L C 2.451 179.129 176.870 -0.320 0.000 1.104 543 L CA -0.014 54.693 54.840 -0.222 0.000 0.866 543 L CB -0.186 41.781 42.059 -0.153 0.000 1.047 543 L HN 0.304 nan 8.230 nan 0.000 0.468 544 R N 0.499 120.676 120.500 -0.539 0.000 2.091 544 R HA -0.166 4.163 4.340 -0.018 0.000 0.238 544 R C 2.416 178.254 176.300 -0.769 0.000 1.136 544 R CA 1.400 56.958 56.100 -0.905 0.000 0.959 544 R CB -0.519 28.850 30.300 -1.551 0.000 0.856 544 R HN 0.348 nan 8.270 nan 0.000 0.437 545 A N 1.436 123.929 122.820 -0.545 0.000 1.863 545 A HA -0.333 3.976 4.320 -0.018 0.000 0.218 545 A C 2.414 179.923 177.584 -0.125 0.000 1.233 545 A CA 2.849 54.721 52.037 -0.274 0.000 0.655 545 A CB -1.194 17.690 19.000 -0.193 0.000 0.839 545 A HN 0.540 nan 8.150 nan 0.000 0.454 546 E N -0.987 119.146 120.200 -0.112 0.000 2.072 546 E HA 0.123 4.462 4.350 -0.018 0.000 0.191 546 E C 2.385 178.983 176.600 -0.005 0.000 0.985 546 E CA 2.035 58.409 56.400 -0.043 0.000 0.801 546 E CB -1.610 28.062 29.700 -0.046 0.000 0.750 546 E HN 1.322 nan 8.360 nan 0.000 0.452 547 V N -0.787 119.105 119.914 -0.037 0.000 2.343 547 V HA -0.161 3.948 4.120 -0.018 0.000 0.247 547 V C 2.494 178.696 176.094 0.180 0.000 1.051 547 V CA 2.259 64.580 62.300 0.035 0.000 1.036 547 V CB -0.811 31.007 31.823 -0.008 0.000 0.654 547 V HN 0.613 nan 8.190 nan 0.000 0.451 548 W N 0.268 121.537 121.300 -0.052 0.000 2.354 548 W HA -0.107 4.541 4.660 -0.019 0.000 0.315 548 W C 2.783 179.291 176.519 -0.018 0.000 1.206 548 W CA 1.335 58.655 57.345 -0.042 0.000 1.290 548 W CB -0.940 28.487 29.460 -0.054 0.000 1.152 548 W HN 0.477 nan 8.180 nan 0.000 0.489 549 Q N -0.113 119.826 119.800 0.232 0.000 2.020 549 Q HA -0.200 4.129 4.340 -0.018 0.000 0.202 549 Q C 2.349 178.411 176.000 0.103 0.000 0.982 549 Q CA 1.797 57.680 55.803 0.133 0.000 0.838 549 Q CB -0.996 27.799 28.738 0.095 0.000 0.899 549 Q HN 0.247 nan 8.270 nan 0.000 0.423 550 L N 0.613 121.890 121.223 0.090 0.000 2.034 550 L HA -0.232 4.097 4.340 -0.018 0.000 0.217 550 L C 1.405 178.324 176.870 0.081 0.000 1.077 550 L CA 0.965 55.847 54.840 0.071 0.000 0.769 550 L CB -0.487 41.606 42.059 0.057 0.000 0.890 550 L HN 0.166 nan 8.230 nan 0.000 0.435 564 Y N 2.769 123.074 120.300 0.008 0.000 2.384 564 Y HA -0.076 4.463 4.550 -0.018 0.000 0.289 564 Y C 2.827 178.640 175.900 -0.145 0.000 1.152 564 Y CA 3.489 61.475 58.100 -0.190 0.000 1.258 564 Y CB -0.403 37.895 38.460 -0.270 0.000 0.979 564 Y HN 0.671 nan 8.280 nan 0.000 0.549 565 R N 0.741 121.212 120.500 -0.048 0.000 2.096 565 R HA -0.062 4.267 4.340 -0.018 0.000 0.235 565 R C 2.002 178.209 176.300 -0.154 0.000 1.127 565 R CA 2.106 58.147 56.100 -0.099 0.000 0.968 565 R CB -1.686 28.610 30.300 -0.006 0.000 0.861 565 R HN 0.623 nan 8.270 nan 0.000 0.440 566 I N 0.277 120.780 120.570 -0.111 0.000 3.603 566 I HA 0.072 4.231 4.170 -0.018 0.000 0.297 566 I C 1.659 177.704 176.117 -0.121 0.000 1.269 566 I CA 0.382 61.629 61.300 -0.090 0.000 1.361 566 I CB 0.193 38.172 38.000 -0.034 0.000 1.063 566 I HN 0.158 nan 8.210 nan 0.000 0.448 567 L N 0.814 121.919 121.223 -0.196 0.000 2.416 567 L HA 0.068 4.397 4.340 -0.018 0.000 0.216 567 L C 2.483 179.199 176.870 -0.257 0.000 1.098 567 L CA 0.605 55.336 54.840 -0.181 0.000 0.840 567 L CB -0.289 41.691 42.059 -0.133 0.000 0.981 567 L HN 0.264 nan 8.230 nan 0.000 0.462 568 I N -1.998 118.325 120.570 -0.412 0.000 2.830 568 I HA -0.141 4.018 4.170 -0.018 0.000 0.263 568 I C 2.419 178.422 176.117 -0.190 0.000 1.230 568 I CA 1.395 62.486 61.300 -0.349 0.000 1.480 568 I CB -0.785 36.939 38.000 -0.461 0.000 1.095 568 I HN 0.194 nan 8.210 nan 0.000 0.455 569 T N -0.473 113.987 114.554 -0.157 0.000 2.904 569 T HA 0.087 4.426 4.350 -0.018 0.000 0.267 569 T C 1.306 175.961 174.700 -0.074 0.000 1.059 569 T CA 1.045 63.086 62.100 -0.099 0.000 1.137 569 T CB -0.729 68.090 68.868 -0.081 0.000 0.879 569 T HN 0.570 nan 8.240 nan 0.000 0.467 570 K N 1.636 121.992 120.400 -0.074 0.000 2.276 570 K HA 0.499 4.808 4.320 -0.018 0.000 0.259 570 K C 0.180 176.755 176.600 -0.042 0.000 1.001 570 K CA 0.231 56.489 56.287 -0.049 0.000 0.927 570 K CB -1.117 31.359 32.500 -0.041 0.000 0.969 570 K HN 0.727 nan 8.250 nan 0.000 0.490 571 D N -0.133 120.248 120.400 -0.031 0.000 2.354 571 D HA 0.552 5.181 4.640 -0.018 0.000 0.247 571 D C 0.271 176.559 176.300 -0.020 0.000 1.138 571 D CA 0.273 54.258 54.000 -0.026 0.000 0.958 571 D CB 0.674 41.461 40.800 -0.021 0.000 1.144 571 D HN 1.250 nan 8.370 nan 0.000 0.458 572 S N -1.742 113.948 115.700 -0.018 0.000 2.668 572 S HA 0.612 5.071 4.470 -0.018 0.000 0.277 572 S C 0.748 175.342 174.600 -0.010 0.000 1.170 572 S CA 0.107 58.300 58.200 -0.011 0.000 0.994 572 S CB 1.333 64.523 63.200 -0.017 0.000 1.051 572 S HN 1.198 nan 8.310 nan 0.000 0.484 573 A N 2.500 125.320 122.820 0.000 0.000 1.872 573 A HA 0.204 4.513 4.320 -0.018 0.000 0.214 573 A C 2.098 179.686 177.584 0.006 0.000 1.187 573 A CA 1.609 53.648 52.037 0.004 0.000 0.614 573 A CB -1.312 17.694 19.000 0.009 0.000 0.826 573 A HN 1.351 nan 8.150 nan 0.000 0.442 574 Q N -0.530 119.280 119.800 0.017 0.000 2.283 574 Q HA 0.385 4.714 4.340 -0.018 0.000 0.223 574 Q C 1.179 177.158 176.000 -0.035 0.000 0.918 574 Q CA 1.320 57.136 55.803 0.021 0.000 0.952 574 Q CB -1.759 27.026 28.738 0.079 0.000 1.030 574 Q HN 0.944 nan 8.270 nan 0.000 0.452 575 E N -0.273 119.903 120.200 -0.041 0.000 2.158 575 E HA 0.044 4.383 4.350 -0.018 0.000 0.191 575 E C 2.478 179.035 176.600 -0.071 0.000 0.982 575 E CA 1.486 57.844 56.400 -0.069 0.000 0.823 575 E CB -0.782 28.890 29.700 -0.048 0.000 0.766 575 E HN 0.945 nan 8.360 nan 0.000 0.468 576 S N 0.535 116.210 115.700 -0.041 0.000 2.368 576 S HA 0.216 4.675 4.470 -0.018 0.000 0.224 576 S C 2.617 177.196 174.600 -0.034 0.000 1.029 576 S CA 2.217 60.399 58.200 -0.030 0.000 0.988 576 S CB -0.865 62.330 63.200 -0.008 0.000 0.838 576 S HN 1.102 nan 8.310 nan 0.000 0.462 577 V N 1.051 120.951 119.914 -0.022 0.000 2.407 577 V HA -0.038 4.071 4.120 -0.018 0.000 0.248 577 V C 2.330 178.369 176.094 -0.093 0.000 1.055 577 V CA 2.067 64.369 62.300 0.004 0.000 1.049 577 V CB -0.612 31.267 31.823 0.093 0.000 0.662 577 V HN 0.630 nan 8.190 nan 0.000 0.455 578 I N 0.802 121.220 120.570 -0.253 0.000 2.439 578 I HA -0.111 4.048 4.170 -0.018 0.000 0.251 578 I C 2.867 178.838 176.117 -0.243 0.000 1.139 578 I CA 1.611 62.638 61.300 -0.455 0.000 1.438 578 I CB -0.625 37.065 38.000 -0.517 0.000 1.085 578 I HN 0.505 nan 8.210 nan 0.000 0.427 579 T N 0.593 115.059 114.554 -0.147 0.000 2.737 579 T HA -0.188 4.151 4.350 -0.018 0.000 0.265 579 T C 2.376 177.032 174.700 -0.075 0.000 1.038 579 T CA 2.442 64.484 62.100 -0.096 0.000 1.144 579 T CB -0.591 68.239 68.868 -0.063 0.000 0.866 579 T HN 0.280 nan 8.240 nan 0.000 0.434 580 R N 1.623 122.089 120.500 -0.056 0.000 2.080 580 R HA -0.102 4.227 4.340 -0.018 0.000 0.236 580 R C 2.293 178.563 176.300 -0.049 0.000 1.137 580 R CA 2.051 58.132 56.100 -0.032 0.000 0.943 580 R CB -1.653 28.643 30.300 -0.007 0.000 0.846 580 R HN 0.611 nan 8.270 nan 0.000 0.431 581 D N 0.407 120.766 120.400 -0.069 0.000 2.133 581 D HA -0.097 4.532 4.640 -0.018 0.000 0.195 581 D C 1.910 178.101 176.300 -0.182 0.000 0.997 581 D CA 1.426 55.352 54.000 -0.123 0.000 0.840 581 D CB -0.215 40.535 40.800 -0.083 0.000 0.947 581 D HN 0.512 nan 8.370 nan 0.000 0.452 582 I N 0.111 120.586 120.570 -0.158 0.000 2.226 582 I HA -0.314 3.845 4.170 -0.018 0.000 0.245 582 I C 2.753 178.806 176.117 -0.106 0.000 1.100 582 I CA 1.663 62.870 61.300 -0.155 0.000 1.374 582 I CB -0.627 37.298 38.000 -0.124 0.000 1.057 582 I HN 0.255 nan 8.210 nan 0.000 0.413 583 H N 0.615 119.646 119.070 -0.065 0.000 2.457 583 H HA -0.002 4.543 4.556 -0.018 0.000 0.297 583 H C 2.384 177.708 175.328 -0.006 0.000 1.092 583 H CA 1.822 57.855 56.048 -0.024 0.000 1.309 583 H CB -0.758 28.997 29.762 -0.012 0.000 1.382 583 H HN 0.481 nan 8.280 nan 0.000 0.535 584 R N 0.723 121.212 120.500 -0.019 0.000 2.393 584 R HA 0.226 4.555 4.340 -0.018 0.000 0.244 584 R C 0.897 177.242 176.300 0.075 0.000 0.920 584 R CA 0.589 56.713 56.100 0.041 0.000 1.076 584 R CB -1.149 29.194 30.300 0.071 0.000 1.119 584 R HN 0.532 nan 8.270 nan 0.000 0.524 585 T N 0.566 115.094 114.554 -0.044 0.000 2.733 585 T HA 0.452 4.791 4.350 -0.018 0.000 0.294 585 T C 0.660 175.315 174.700 -0.074 0.000 0.956 585 T CA 0.508 62.565 62.100 -0.071 0.000 0.987 585 T CB -0.113 68.554 68.868 -0.337 0.000 0.920 585 T HN 1.107 nan 8.240 nan 0.000 0.470 586 F N 3.309 123.319 119.950 0.100 0.000 2.729 586 F HA -0.110 4.406 4.527 -0.018 0.000 0.208 586 F C -1.650 174.315 175.800 0.275 0.000 1.040 586 F CA -0.365 57.748 58.000 0.189 0.000 0.844 586 F CB -2.317 36.834 39.000 0.251 0.000 0.704 586 F HN 0.644 nan 8.300 nan 0.000 0.849 587 P HA 0.181 nan 4.420 nan 0.000 0.229 587 P C 1.737 179.155 177.300 0.196 0.000 1.160 587 P CA 1.634 64.851 63.100 0.195 0.000 0.777 587 P CB 0.108 31.881 31.700 0.122 0.000 0.814 588 A N -1.132 121.802 122.820 0.189 0.000 1.968 588 A HA -0.127 4.182 4.320 -0.018 0.000 0.217 588 A C 1.381 179.070 177.584 0.175 0.000 1.169 588 A CA 0.555 52.682 52.037 0.150 0.000 0.638 588 A CB -1.425 17.645 19.000 0.117 0.000 0.812 588 A HN 0.177 nan 8.150 nan 0.000 0.446 589 H N 0.050 119.231 119.070 0.184 0.000 2.928 589 H HA 0.197 4.741 4.556 -0.019 0.000 0.338 589 H C 1.312 176.726 175.328 0.143 0.000 1.047 589 H CA 0.956 57.113 56.048 0.182 0.000 1.435 589 H CB 0.757 30.684 29.762 0.276 0.000 1.428 589 H HN 0.404 nan 8.280 nan 0.000 0.590 590 D N 4.054 124.423 120.400 -0.053 0.000 2.351 590 D HA -0.201 4.428 4.640 -0.018 0.000 0.216 590 D C 1.487 177.883 176.300 0.160 0.000 0.968 590 D CA 0.974 54.995 54.000 0.034 0.000 0.899 590 D CB -0.314 40.453 40.800 -0.055 0.000 0.907 590 D HN 0.640 nan 8.370 nan 0.000 0.514 591 Y N -0.936 119.419 120.300 0.093 0.000 2.347 591 Y HA 0.238 4.776 4.550 -0.019 0.000 0.294 591 Y C 1.156 176.876 175.900 -0.300 0.000 1.117 591 Y CA 0.382 58.373 58.100 -0.181 0.000 1.184 591 Y CB 0.149 38.367 38.460 -0.402 0.000 1.047 591 Y HN 0.264 nan 8.280 nan 0.000 0.546 592 F N -0.749 119.282 119.950 0.134 0.000 2.664 592 F HA 0.241 4.757 4.527 -0.019 0.000 0.303 592 F C 2.039 177.858 175.800 0.031 0.000 1.092 592 F CA 0.313 58.315 58.000 0.003 0.000 1.305 592 F CB -0.295 38.733 39.000 0.048 0.000 1.054 592 F HN -0.101 nan 8.300 nan 0.000 0.565 593 K N 0.821 121.328 120.400 0.179 0.000 2.057 593 K HA -0.049 4.260 4.320 -0.018 0.000 0.206 593 K C 0.657 177.307 176.600 0.082 0.000 1.050 593 K CA 1.475 57.837 56.287 0.126 0.000 0.935 593 K CB -1.631 30.925 32.500 0.094 0.000 0.715 593 K HN 0.421 nan 8.250 nan 0.000 0.439 594 D N -0.314 120.120 120.400 0.057 0.000 2.312 594 D HA 0.496 5.125 4.640 -0.018 0.000 0.252 594 D C 1.311 177.630 176.300 0.032 0.000 1.150 594 D CA 0.201 54.222 54.000 0.035 0.000 0.870 594 D CB 0.098 40.909 40.800 0.019 0.000 1.153 594 D HN 0.571 nan 8.370 nan 0.000 0.457 595 T N -0.101 114.469 114.554 0.027 0.000 2.929 595 T HA 0.289 4.628 4.350 -0.018 0.000 0.271 595 T C 1.807 176.513 174.700 0.010 0.000 1.085 595 T CA 1.738 63.850 62.100 0.020 0.000 1.125 595 T CB 0.176 69.053 68.868 0.015 0.000 0.874 595 T HN 0.822 nan 8.240 nan 0.000 0.494 596 G N 0.412 109.217 108.800 0.008 0.000 3.899 596 G HA2 0.521 4.470 3.960 -0.018 0.000 0.293 596 G HA3 0.521 4.470 3.960 -0.018 0.000 0.293 596 G C 0.538 175.437 174.900 -0.002 0.000 1.054 596 G CA 0.313 45.414 45.100 0.002 0.000 0.846 596 G HN 0.675 nan 8.290 nan 0.000 0.525 597 G N -1.176 107.620 108.800 -0.007 0.000 2.528 597 G HA2 0.401 4.350 3.960 -0.018 0.000 0.289 597 G HA3 0.401 4.350 3.960 -0.018 0.000 0.289 597 G C 0.613 175.481 174.900 -0.053 0.000 1.192 597 G CA 0.416 45.501 45.100 -0.024 0.000 0.921 597 G HN 0.159 nan 8.290 nan 0.000 0.512 598 D N -0.989 119.370 120.400 -0.068 0.000 2.317 598 D HA 0.114 4.743 4.640 -0.018 0.000 0.211 598 D C 2.114 178.293 176.300 -0.202 0.000 0.966 598 D CA 1.506 55.467 54.000 -0.066 0.000 0.876 598 D CB -0.189 40.618 40.800 0.011 0.000 0.927 598 D HN 0.590 nan 8.370 nan 0.000 0.519 599 G N -0.403 108.108 108.800 -0.483 0.000 2.404 599 G HA2 -0.114 3.835 3.960 -0.018 0.000 0.213 599 G HA3 -0.114 3.835 3.960 -0.018 0.000 0.213 599 G C 1.681 176.476 174.900 -0.174 0.000 1.189 599 G CA 0.846 45.395 45.100 -0.918 0.000 0.796 599 G HN 0.488 nan 8.290 nan 0.000 0.532 600 Q N 0.010 119.801 119.800 -0.014 0.000 2.084 600 Q HA -0.068 4.261 4.340 -0.018 0.000 0.202 600 Q C 2.894 178.910 176.000 0.026 0.000 0.978 600 Q CA 1.784 57.632 55.803 0.075 0.000 0.844 600 Q CB -0.243 28.525 28.738 0.049 0.000 0.898 600 Q HN 0.631 nan 8.270 nan 0.000 0.426 601 E N 0.791 120.991 120.200 -0.000 0.000 2.077 601 E HA -0.173 4.166 4.350 -0.018 0.000 0.193 601 E C 1.999 178.618 176.600 0.031 0.000 0.989 601 E CA 1.587 57.991 56.400 0.007 0.000 0.800 601 E CB -1.112 28.589 29.700 0.002 0.000 0.746 601 E HN 0.580 nan 8.360 nan 0.000 0.452 602 S N -0.052 115.672 115.700 0.040 0.000 2.383 602 S HA 0.157 4.616 4.470 -0.018 0.000 0.227 602 S C 2.154 176.825 174.600 0.119 0.000 1.026 602 S CA 1.497 59.749 58.200 0.087 0.000 0.981 602 S CB -0.280 62.978 63.200 0.097 0.000 0.818 602 S HN 0.358 nan 8.310 nan 0.000 0.472 603 L N 1.125 122.420 121.223 0.120 0.000 2.093 603 L HA 0.006 4.335 4.340 -0.018 0.000 0.208 603 L C 2.749 179.657 176.870 0.062 0.000 1.085 603 L CA 2.474 57.381 54.840 0.111 0.000 0.755 603 L CB -1.267 40.841 42.059 0.082 0.000 0.904 603 L HN 0.549 nan 8.230 nan 0.000 0.435 604 Y N -1.094 119.224 120.300 0.030 0.000 2.128 604 Y HA -0.302 4.237 4.550 -0.018 0.000 0.284 604 Y C 2.731 178.640 175.900 0.016 0.000 1.154 604 Y CA 2.426 60.522 58.100 -0.007 0.000 1.149 604 Y CB -1.369 37.081 38.460 -0.017 0.000 0.976 604 Y HN 0.255 nan 8.280 nan 0.000 0.505 605 K N -0.268 120.164 120.400 0.053 0.000 2.148 605 K HA 0.005 4.314 4.320 -0.018 0.000 0.204 605 K C 2.019 178.711 176.600 0.154 0.000 1.050 605 K CA 1.125 57.450 56.287 0.063 0.000 0.942 605 K CB -0.673 31.871 32.500 0.074 0.000 0.724 605 K HN 0.789 nan 8.250 nan 0.000 0.446 606 I N 0.076 120.782 120.570 0.226 0.000 2.252 606 I HA -0.279 3.880 4.170 -0.018 0.000 0.245 606 I C 2.396 178.729 176.117 0.359 0.000 1.102 606 I CA 1.224 62.732 61.300 0.347 0.000 1.385 606 I CB -0.367 37.804 38.000 0.284 0.000 1.064 606 I HN 0.271 nan 8.210 nan 0.000 0.414 607 C N 0.825 120.255 119.300 0.217 0.000 2.457 607 C HA -0.091 4.358 4.460 -0.018 0.000 0.278 607 C C 3.269 178.364 174.990 0.175 0.000 1.309 607 C CA 1.247 60.392 59.018 0.212 0.000 1.735 607 C CB -1.240 26.478 27.740 -0.036 0.000 1.992 607 C HN 0.532 nan 8.230 nan 0.000 0.493 608 K N 1.043 121.484 120.400 0.069 0.000 2.026 608 K HA 0.045 4.354 4.320 -0.018 0.000 0.208 608 K C 2.175 178.839 176.600 0.107 0.000 1.048 608 K CA 1.827 58.138 56.287 0.039 0.000 0.929 608 K CB -1.230 31.259 32.500 -0.018 0.000 0.713 608 K HN 0.561 nan 8.250 nan 0.000 0.439 609 A N -0.443 122.450 122.820 0.122 0.000 1.908 609 A HA -0.119 4.190 4.320 -0.018 0.000 0.218 609 A C 2.278 180.073 177.584 0.351 0.000 1.181 609 A CA 1.886 53.993 52.037 0.117 0.000 0.627 609 A CB -0.716 18.219 19.000 -0.108 0.000 0.818 609 A HN 0.708 nan 8.150 nan 0.000 0.445 610 Y N 0.855 121.400 120.300 0.408 0.000 2.352 610 Y HA -0.104 4.435 4.550 -0.018 0.000 0.292 610 Y C 2.882 178.940 175.900 0.265 0.000 1.136 610 Y CA 1.399 59.720 58.100 0.368 0.000 1.227 610 Y CB -0.376 38.249 38.460 0.274 0.000 0.991 610 Y HN 0.410 nan 8.280 nan 0.000 0.545 611 S N -0.151 115.733 115.700 0.306 0.000 2.419 611 S HA -0.152 4.307 4.470 -0.018 0.000 0.235 611 S C 2.042 176.686 174.600 0.074 0.000 1.019 611 S CA 2.011 60.326 58.200 0.192 0.000 0.982 611 S CB -1.284 62.006 63.200 0.150 0.000 0.789 611 S HN 0.420 nan 8.310 nan 0.000 0.490 612 V N -0.642 119.313 119.914 0.067 0.000 2.436 612 V HA 0.106 4.215 4.120 -0.018 0.000 0.240 612 V C 2.173 178.267 176.094 0.001 0.000 1.040 612 V CA 1.546 63.862 62.300 0.027 0.000 1.052 612 V CB -1.092 30.750 31.823 0.032 0.000 0.707 612 V HN 0.489 nan 8.190 nan 0.000 0.469 613 Y N 1.407 121.650 120.300 -0.095 0.000 2.069 613 Y HA -0.227 4.312 4.550 -0.018 0.000 0.278 613 Y C 1.283 177.038 175.900 -0.241 0.000 1.175 613 Y CA 2.063 60.086 58.100 -0.129 0.000 1.134 613 Y CB 0.112 38.524 38.460 -0.080 0.000 0.965 613 Y HN 0.447 nan 8.280 nan 0.000 0.498 614 D N 0.057 120.299 120.400 -0.264 0.000 2.336 614 D HA 0.163 4.792 4.640 -0.018 0.000 0.249 614 D C 0.912 177.121 176.300 -0.152 0.000 1.213 614 D CA 0.904 54.746 54.000 -0.264 0.000 0.870 614 D CB 1.329 41.896 40.800 -0.388 0.000 1.076 614 D HN 0.603 nan 8.370 nan 0.000 0.483 615 E N 2.307 122.429 120.200 -0.131 0.000 2.190 615 E HA -0.039 4.300 4.350 -0.018 0.000 0.191 615 E C 1.602 178.166 176.600 -0.060 0.000 0.978 615 E CA 1.361 57.709 56.400 -0.088 0.000 0.839 615 E CB -0.928 28.716 29.700 -0.093 0.000 0.787 615 E HN 0.673 nan 8.360 nan 0.000 0.473 616 D N -0.536 119.829 120.400 -0.059 0.000 2.123 616 D HA 0.255 4.884 4.640 -0.018 0.000 0.200 616 D C 2.023 178.300 176.300 -0.039 0.000 0.976 616 D CA 2.850 56.825 54.000 -0.042 0.000 0.831 616 D CB -0.390 40.389 40.800 -0.035 0.000 0.974 616 D HN 0.799 nan 8.370 nan 0.000 0.469 617 I N -1.645 118.901 120.570 -0.040 0.000 3.673 617 I HA 0.584 4.743 4.170 -0.018 0.000 0.281 617 I C 2.178 178.278 176.117 -0.028 0.000 1.182 617 I CA 1.299 62.568 61.300 -0.051 0.000 1.391 617 I CB -0.309 37.643 38.000 -0.080 0.000 1.383 617 I HN 1.207 nan 8.210 nan 0.000 0.456 618 G N -0.526 108.274 108.800 0.001 0.000 2.542 618 G HA2 -0.199 3.750 3.960 -0.018 0.000 0.235 618 G HA3 -0.199 3.750 3.960 -0.018 0.000 0.235 618 G C -0.153 174.861 174.900 0.191 0.000 1.286 618 G CA 0.159 45.299 45.100 0.068 0.000 0.904 618 G HN 1.874 nan 8.290 nan 0.000 0.577 619 Y N 0.471 120.842 120.300 0.118 0.000 2.377 619 Y HA 0.509 5.048 4.550 -0.018 0.000 0.330 619 Y C 0.714 176.606 175.900 -0.014 0.000 1.108 619 Y CA 0.091 58.245 58.100 0.090 0.000 1.308 619 Y CB 0.662 39.170 38.460 0.079 0.000 1.216 619 Y HN 0.688 nan 8.280 nan 0.000 0.518 620 C N 5.215 124.122 119.300 -0.655 0.000 2.408 620 C HA 0.524 4.973 4.460 -0.018 0.000 0.321 620 C C 0.071 174.830 174.990 -0.386 0.000 1.245 620 C CA -0.665 58.116 59.018 -0.396 0.000 1.523 620 C CB 0.531 27.928 27.740 -0.572 0.000 2.178 620 C HN 0.912 nan 8.230 nan 0.000 0.488 621 Q N 1.446 121.246 119.800 -0.000 0.000 2.362 621 Q HA 0.398 4.727 4.340 -0.018 0.000 0.305 621 Q C 1.180 177.218 176.000 0.064 0.000 1.120 621 Q CA 1.144 57.008 55.803 0.103 0.000 1.011 621 Q CB -0.563 28.267 28.738 0.153 0.000 1.048 621 Q HN 1.989 nan 8.270 nan 0.000 0.386 622 G N 0.705 109.507 108.800 0.003 0.000 2.905 622 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.196 622 G HA3 -0.243 3.706 3.960 -0.018 0.000 0.196 622 G C 1.193 176.075 174.900 -0.031 0.000 1.044 622 G CA 0.507 45.653 45.100 0.077 0.000 0.778 622 G HN 0.631 nan 8.290 nan 0.000 0.474 623 Q N 1.287 120.944 119.800 -0.239 0.000 2.197 623 Q HA -0.121 4.208 4.340 -0.018 0.000 0.207 623 Q C 2.781 178.736 176.000 -0.074 0.000 0.984 623 Q CA 2.287 57.940 55.803 -0.249 0.000 0.869 623 Q CB -0.216 28.151 28.738 -0.618 0.000 0.906 623 Q HN 0.797 nan 8.270 nan 0.000 0.426 624 S N -0.128 115.563 115.700 -0.015 0.000 2.419 624 S HA -0.182 4.277 4.470 -0.018 0.000 0.235 624 S C 1.615 176.139 174.600 -0.128 0.000 1.019 624 S CA 0.962 59.125 58.200 -0.062 0.000 0.982 624 S CB -0.702 62.403 63.200 -0.159 0.000 0.789 624 S HN 0.351 nan 8.310 nan 0.000 0.490 625 F N 1.023 120.982 119.950 0.014 0.000 2.102 625 F HA -0.018 4.499 4.527 -0.017 0.000 0.298 625 F C 2.386 178.201 175.800 0.024 0.000 1.105 625 F CA 0.880 58.885 58.000 0.007 0.000 1.239 625 F CB -0.489 38.534 39.000 0.038 0.000 0.991 625 F HN 0.233 nan 8.300 nan 0.000 0.474 626 L N 0.595 121.938 121.223 0.200 0.000 2.017 626 L HA -0.116 4.213 4.340 -0.018 0.000 0.208 626 L C 2.454 179.368 176.870 0.073 0.000 1.073 626 L CA 1.874 56.774 54.840 0.100 0.000 0.745 626 L CB -1.158 40.909 42.059 0.013 0.000 0.894 626 L HN 0.069 nan 8.230 nan 0.000 0.432 627 A N -0.565 122.283 122.820 0.048 0.000 1.908 627 A HA -0.174 4.135 4.320 -0.018 0.000 0.218 627 A C 2.435 180.088 177.584 0.115 0.000 1.181 627 A CA 2.029 54.105 52.037 0.064 0.000 0.627 627 A CB -1.182 17.858 19.000 0.067 0.000 0.818 627 A HN 0.568 nan 8.150 nan 0.000 0.445 628 A N -0.736 122.136 122.820 0.086 0.000 1.930 628 A HA 0.054 4.363 4.320 -0.018 0.000 0.217 628 A C 2.212 179.956 177.584 0.266 0.000 1.175 628 A CA 1.623 53.732 52.037 0.120 0.000 0.627 628 A CB -0.853 18.012 19.000 -0.225 0.000 0.815 628 A HN 0.385 nan 8.150 nan 0.000 0.443 629 V N 0.221 120.279 119.914 0.241 0.000 2.343 629 V HA -0.267 3.842 4.120 -0.018 0.000 0.247 629 V C 2.556 178.775 176.094 0.210 0.000 1.051 629 V CA 2.019 64.504 62.300 0.308 0.000 1.036 629 V CB -0.753 31.292 31.823 0.370 0.000 0.654 629 V HN 0.571 nan 8.190 nan 0.000 0.451 630 L N -0.865 120.497 121.223 0.231 0.000 2.056 630 L HA -0.132 4.197 4.340 -0.018 0.000 0.207 630 L C 2.406 179.386 176.870 0.183 0.000 1.078 630 L CA 1.051 56.071 54.840 0.300 0.000 0.749 630 L CB -0.595 41.572 42.059 0.179 0.000 0.901 630 L HN 0.338 nan 8.230 nan 0.000 0.433 631 L N -0.064 121.266 121.223 0.179 0.000 2.191 631 L HA -0.151 4.178 4.340 -0.018 0.000 0.212 631 L C 2.149 179.081 176.870 0.104 0.000 1.103 631 L CA 1.552 56.509 54.840 0.195 0.000 0.769 631 L CB -0.427 41.827 42.059 0.326 0.000 0.908 631 L HN 0.145 nan 8.230 nan 0.000 0.438 632 L N -1.430 119.783 121.223 -0.016 0.000 2.362 632 L HA -0.086 4.243 4.340 -0.018 0.000 0.219 632 L C 0.643 177.282 176.870 -0.386 0.000 1.134 632 L CA 0.401 55.074 54.840 -0.279 0.000 0.807 632 L CB -0.435 41.404 42.059 -0.366 0.000 0.927 632 L HN 0.414 nan 8.230 nan 0.000 0.447 636 E N 0.524 120.751 120.200 0.045 0.000 2.058 636 E HA -0.149 4.190 4.350 -0.018 0.000 0.194 636 E C 1.753 178.298 176.600 -0.092 0.000 0.997 636 E CA 2.940 59.363 56.400 0.039 0.000 0.801 636 E CB -1.185 28.562 29.700 0.079 0.000 0.746 636 E HN 0.758 nan 8.360 nan 0.000 0.450 637 E N 0.678 120.791 120.200 -0.145 0.000 2.031 637 E HA -0.284 4.055 4.350 -0.018 0.000 0.193 637 E C 2.120 178.604 176.600 -0.194 0.000 0.994 637 E CA 1.593 57.789 56.400 -0.341 0.000 0.800 637 E CB -0.751 28.868 29.700 -0.134 0.000 0.752 637 E HN 0.785 nan 8.360 nan 0.000 0.447 638 Q N -0.632 119.133 119.800 -0.058 0.000 2.167 638 Q HA 0.119 4.448 4.340 -0.018 0.000 0.202 638 Q C 2.660 178.674 176.000 0.022 0.000 0.970 638 Q CA 0.949 56.752 55.803 -0.001 0.000 0.855 638 Q CB -0.152 28.597 28.738 0.018 0.000 0.911 638 Q HN 0.581 nan 8.270 nan 0.000 0.438 639 A N 1.007 123.847 122.820 0.033 0.000 1.892 639 A HA -0.245 4.064 4.320 -0.018 0.000 0.218 639 A C 1.881 179.492 177.584 0.045 0.000 1.188 639 A CA 1.560 53.637 52.037 0.067 0.000 0.631 639 A CB -0.913 18.143 19.000 0.094 0.000 0.822 639 A HN 0.509 nan 8.150 nan 0.000 0.447 640 F N 0.617 120.480 119.950 -0.146 0.000 2.171 640 F HA -0.223 4.293 4.527 -0.018 0.000 0.300 640 F C 2.367 178.102 175.800 -0.108 0.000 1.090 640 F CA 1.647 59.560 58.000 -0.146 0.000 1.293 640 F CB -0.481 38.316 39.000 -0.339 0.000 1.013 640 F HN 0.332 nan 8.300 nan 0.000 0.486 641 C N 0.200 119.453 119.300 -0.078 0.000 2.453 641 C HA -0.075 4.374 4.460 -0.018 0.000 0.277 641 C C 3.062 177.963 174.990 -0.149 0.000 1.262 641 C CA 0.997 59.940 59.018 -0.125 0.000 1.718 641 C CB -1.729 26.020 27.740 0.013 0.000 2.031 641 C HN 0.519 nan 8.230 nan 0.000 0.480 642 V N 1.565 121.432 119.914 -0.079 0.000 2.295 642 V HA -0.006 4.103 4.120 -0.018 0.000 0.246 642 V C 2.933 178.941 176.094 -0.144 0.000 1.049 642 V CA 3.276 65.535 62.300 -0.068 0.000 1.024 642 V CB -1.276 30.544 31.823 -0.005 0.000 0.648 642 V HN 0.486 nan 8.190 nan 0.000 0.447 643 L N -0.770 120.343 121.223 -0.185 0.000 2.013 643 L HA -0.155 4.174 4.340 -0.018 0.000 0.212 643 L C 2.744 179.437 176.870 -0.294 0.000 1.073 643 L CA 2.980 57.675 54.840 -0.241 0.000 0.753 643 L CB -1.728 40.191 42.059 -0.233 0.000 0.890 643 L HN 0.401 nan 8.230 nan 0.000 0.432 644 V N 0.374 120.047 119.914 -0.402 0.000 2.295 644 V HA -0.246 3.863 4.120 -0.018 0.000 0.246 644 V C 3.308 179.338 176.094 -0.107 0.000 1.049 644 V CA 2.734 64.844 62.300 -0.317 0.000 1.024 644 V CB -1.223 30.226 31.823 -0.622 0.000 0.648 644 V HN 0.854 nan 8.190 nan 0.000 0.447 645 K N -0.051 120.297 120.400 -0.085 0.000 2.103 645 K HA -0.113 4.196 4.320 -0.018 0.000 0.207 645 K C 1.176 177.868 176.600 0.154 0.000 1.048 645 K CA 1.645 57.961 56.287 0.048 0.000 0.930 645 K CB -0.789 31.753 32.500 0.069 0.000 0.716 645 K HN 0.554 nan 8.250 nan 0.000 0.444 649 D N 0.055 120.503 120.400 0.080 0.000 2.264 649 D HA -0.054 4.574 4.640 -0.018 0.000 0.208 649 D C 1.248 177.466 176.300 -0.137 0.000 0.966 649 D CA 1.879 55.864 54.000 -0.026 0.000 0.864 649 D CB 0.185 40.949 40.800 -0.059 0.000 0.933 649 D HN 0.724 nan 8.370 nan 0.000 0.499 650 Y N -0.378 119.923 120.300 0.002 0.000 2.509 650 Y HA 0.230 4.769 4.550 -0.018 0.000 0.270 650 Y C 1.813 177.721 175.900 0.013 0.000 1.103 650 Y CA 0.468 58.569 58.100 0.001 0.000 1.278 650 Y CB 0.711 39.160 38.460 -0.018 0.000 1.087 650 Y HN -0.026 nan 8.280 nan 0.000 0.542 651 G N 0.398 109.288 108.800 0.150 0.000 2.142 651 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.225 651 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.225 651 G C 0.822 175.780 174.900 0.097 0.000 1.015 651 G CA 0.405 45.563 45.100 0.098 0.000 0.716 651 G HN 0.324 nan 8.290 nan 0.000 0.508 652 L N 0.546 121.837 121.223 0.113 0.000 2.046 652 L HA 0.183 4.512 4.340 -0.018 0.000 0.208 652 L C 3.137 180.104 176.870 0.161 0.000 1.077 652 L CA 3.530 58.433 54.840 0.104 0.000 0.747 652 L CB -0.971 41.140 42.059 0.086 0.000 0.896 652 L HN 0.711 nan 8.230 nan 0.000 0.432 653 R N -0.366 120.243 120.500 0.181 0.000 2.139 653 R HA -0.217 4.112 4.340 -0.018 0.000 0.243 653 R C 1.862 178.273 176.300 0.184 0.000 1.145 653 R CA 1.955 58.195 56.100 0.233 0.000 0.976 653 R CB -1.996 28.400 30.300 0.160 0.000 0.866 653 R HN 0.577 nan 8.270 nan 0.000 0.449 654 D N 0.771 121.224 120.400 0.088 0.000 2.221 654 D HA -0.097 4.532 4.640 -0.018 0.000 0.204 654 D C 1.885 178.161 176.300 -0.040 0.000 0.982 654 D CA 1.158 55.171 54.000 0.022 0.000 0.857 654 D CB -0.112 40.695 40.800 0.011 0.000 0.934 654 D HN 0.488 nan 8.370 nan 0.000 0.475 655 L N -0.575 120.600 121.223 -0.080 0.000 2.201 655 L HA -0.163 4.166 4.340 -0.018 0.000 0.212 655 L C 1.937 178.618 176.870 -0.316 0.000 1.105 655 L CA 0.905 55.603 54.840 -0.237 0.000 0.775 655 L CB -0.397 41.467 42.059 -0.324 0.000 0.913 655 L HN 0.118 nan 8.230 nan 0.000 0.440 656 Y N -0.025 120.157 120.300 -0.197 0.000 2.365 656 Y HA 0.034 4.574 4.550 -0.018 0.000 0.293 656 Y C 2.060 177.652 175.900 -0.513 0.000 1.119 656 Y CA 0.097 57.900 58.100 -0.495 0.000 1.203 656 Y CB -0.536 37.714 38.460 -0.351 0.000 1.026 656 Y HN 0.090 nan 8.280 nan 0.000 0.549 657 R N 1.726 122.159 120.500 -0.111 0.000 2.583 657 R HA 0.310 4.639 4.340 -0.018 0.000 0.274 657 R C 0.758 176.986 176.300 -0.119 0.000 0.998 657 R CA 0.585 56.627 56.100 -0.097 0.000 1.081 657 R CB -2.189 28.087 30.300 -0.040 0.000 0.940 657 R HN 0.841 nan 8.270 nan 0.000 0.413 658 N N 1.027 119.672 118.700 -0.092 0.000 2.727 658 N HA -0.196 4.533 4.740 -0.018 0.000 0.251 658 N C 0.604 176.099 175.510 -0.024 0.000 1.040 658 N CA 1.804 54.828 53.050 -0.044 0.000 0.712 658 N CB -1.966 36.513 38.487 -0.013 0.000 0.912 658 N HN 2.258 nan 8.380 nan 0.000 0.545 659 N N -1.564 117.092 118.700 -0.074 0.000 2.783 659 N HA -0.187 4.542 4.740 -0.018 0.000 0.247 659 N C 0.102 175.739 175.510 0.211 0.000 1.089 659 N CA 1.518 54.611 53.050 0.071 0.000 0.690 659 N CB -2.200 36.388 38.487 0.168 0.000 0.991 659 N HN 1.743 nan 8.380 nan 0.000 0.552 660 F N -3.689 116.218 119.950 -0.071 0.000 3.080 660 F HA -0.272 4.244 4.527 -0.018 0.000 0.292 660 F C 1.481 177.032 175.800 -0.415 0.000 0.891 660 F CA 1.135 58.963 58.000 -0.285 0.000 1.086 660 F CB -2.216 36.548 39.000 -0.393 0.000 1.095 660 F HN 0.265 nan 8.300 nan 0.000 0.633 661 E N 0.197 120.367 120.200 -0.050 0.000 2.077 661 E HA -0.187 4.152 4.350 -0.018 0.000 0.193 661 E C 1.739 178.303 176.600 -0.060 0.000 0.989 661 E CA 1.890 58.316 56.400 0.044 0.000 0.800 661 E CB -0.234 29.515 29.700 0.081 0.000 0.746 661 E HN 0.624 nan 8.360 nan 0.000 0.452 662 D N -0.672 119.643 120.400 -0.141 0.000 2.224 662 D HA -0.021 4.608 4.640 -0.018 0.000 0.205 662 D C 2.080 178.157 176.300 -0.372 0.000 0.965 662 D CA 0.823 54.713 54.000 -0.183 0.000 0.852 662 D CB -0.432 40.287 40.800 -0.136 0.000 0.947 662 D HN 0.324 nan 8.370 nan 0.000 0.494 663 L N 0.569 121.491 121.223 -0.502 0.000 1.989 663 L HA -0.165 4.164 4.340 -0.018 0.000 0.211 663 L C 2.184 178.432 176.870 -1.037 0.000 1.071 663 L CA 2.042 56.380 54.840 -0.836 0.000 0.749 663 L CB -0.660 40.934 42.059 -0.775 0.000 0.890 663 L HN 0.303 nan 8.230 nan 0.000 0.431 664 H N -2.516 116.251 119.070 -0.505 0.000 2.421 664 H HA -0.196 4.349 4.556 -0.019 0.000 0.298 664 H C 2.445 177.433 175.328 -0.566 0.000 1.087 664 H CA 1.246 57.102 56.048 -0.319 0.000 1.330 664 H CB -0.444 29.333 29.762 0.026 0.000 1.388 664 H HN 0.558 nan 8.280 nan 0.000 0.526 665 C N 1.025 119.944 119.300 -0.636 0.000 2.429 665 C HA -0.163 4.286 4.460 -0.018 0.000 0.277 665 C C 2.733 177.481 174.990 -0.403 0.000 1.262 665 C CA 1.186 59.690 59.018 -0.856 0.000 1.733 665 C CB -0.713 26.785 27.740 -0.403 0.000 2.010 665 C HN 0.378 nan 8.230 nan 0.000 0.483 666 K N -0.037 120.092 120.400 -0.452 0.000 2.097 666 K HA -0.069 4.240 4.320 -0.018 0.000 0.206 666 K C 1.478 177.907 176.600 -0.286 0.000 1.049 666 K CA 1.739 57.760 56.287 -0.445 0.000 0.933 666 K CB -0.830 31.028 32.500 -1.070 0.000 0.717 666 K HN 0.710 nan 8.250 nan 0.000 0.442 667 F N -0.458 119.343 119.950 -0.248 0.000 2.102 667 F HA -0.063 4.453 4.527 -0.017 0.000 0.298 667 F C 2.227 178.066 175.800 0.065 0.000 1.105 667 F CA 0.691 58.658 58.000 -0.054 0.000 1.239 667 F CB -1.332 37.659 39.000 -0.014 0.000 0.991 667 F HN 0.190 nan 8.300 nan 0.000 0.474 668 Y N 1.101 121.453 120.300 0.086 0.000 2.181 668 Y HA -0.257 4.283 4.550 -0.018 0.000 0.288 668 Y C 2.419 178.349 175.900 0.050 0.000 1.146 668 Y CA 1.824 59.964 58.100 0.068 0.000 1.164 668 Y CB -0.684 37.782 38.460 0.011 0.000 0.982 668 Y HN 0.152 nan 8.280 nan 0.000 0.515 669 Q N -0.612 119.225 119.800 0.062 0.000 2.096 669 Q HA -0.222 4.107 4.340 -0.018 0.000 0.204 669 Q C 2.197 178.215 176.000 0.029 0.000 0.982 669 Q CA 1.774 57.587 55.803 0.015 0.000 0.850 669 Q CB -0.440 28.388 28.738 0.150 0.000 0.901 669 Q HN 0.495 nan 8.270 nan 0.000 0.422 670 L N 1.223 122.660 121.223 0.356 0.000 2.046 670 L HA -0.183 4.146 4.340 -0.018 0.000 0.208 670 L C 1.815 178.807 176.870 0.203 0.000 1.077 670 L CA 1.846 56.951 54.840 0.441 0.000 0.747 670 L CB -0.302 42.129 42.059 0.620 0.000 0.896 670 L HN 0.139 nan 8.230 nan 0.000 0.432 671 E N -1.023 119.244 120.200 0.112 0.000 2.051 671 E HA -0.191 4.148 4.350 -0.018 0.000 0.192 671 E C 2.245 178.759 176.600 -0.143 0.000 0.991 671 E CA 0.931 57.389 56.400 0.096 0.000 0.799 671 E CB -0.103 29.674 29.700 0.129 0.000 0.748 671 E HN 0.332 nan 8.360 nan 0.000 0.449 672 R N 0.579 120.787 120.500 -0.486 0.000 2.081 672 R HA -0.042 4.287 4.340 -0.018 0.000 0.235 672 R C 1.474 177.420 176.300 -0.589 0.000 1.131 672 R CA 0.550 56.179 56.100 -0.785 0.000 0.960 672 R CB -0.837 28.550 30.300 -1.521 0.000 0.856 672 R HN 0.194 nan 8.270 nan 0.000 0.436 676 E N 0.802 120.903 120.200 -0.166 0.000 2.072 676 E HA -0.045 4.294 4.350 -0.018 0.000 0.190 676 E C 1.670 178.242 176.600 -0.045 0.000 0.982 676 E CA 1.515 57.870 56.400 -0.075 0.000 0.803 676 E CB -0.395 29.291 29.700 -0.024 0.000 0.755 676 E HN 0.750 nan 8.360 nan 0.000 0.453 677 Q N -1.483 118.293 119.800 -0.039 0.000 2.394 677 Q HA 0.336 4.665 4.340 -0.018 0.000 0.218 677 Q C 0.546 176.536 176.000 -0.016 0.000 0.907 677 Q CA 0.219 56.010 55.803 -0.021 0.000 0.919 677 Q CB 0.887 29.618 28.738 -0.012 0.000 1.051 677 Q HN 0.410 nan 8.270 nan 0.000 0.538 678 L N 2.077 123.291 121.223 -0.015 0.000 2.556 678 L HA 0.278 4.607 4.340 -0.018 0.000 0.243 678 L C -2.025 174.845 176.870 0.001 0.000 1.331 678 L CA -1.256 53.576 54.840 -0.014 0.000 0.927 678 L CB 0.976 43.025 42.059 -0.017 0.000 1.219 678 L HN -0.045 nan 8.230 nan 0.000 0.490 679 P HA -0.060 nan 4.420 nan 0.000 0.220 679 P C 0.688 178.022 177.300 0.056 0.000 1.152 679 P CA 0.846 63.968 63.100 0.037 0.000 0.812 679 P CB 0.540 32.247 31.700 0.011 0.000 0.792 680 D N -0.061 120.346 120.400 0.012 0.000 2.127 680 D HA -0.186 4.443 4.640 -0.018 0.000 0.190 680 D C 1.914 178.205 176.300 -0.015 0.000 1.000 680 D CA 1.117 55.114 54.000 -0.005 0.000 0.839 680 D CB -1.016 39.760 40.800 -0.039 0.000 0.955 680 D HN 0.034 nan 8.370 nan 0.000 0.446 681 L N -0.086 121.092 121.223 -0.075 0.000 2.056 681 L HA -0.130 4.199 4.340 -0.018 0.000 0.207 681 L C 2.208 178.957 176.870 -0.202 0.000 1.078 681 L CA 1.677 56.389 54.840 -0.214 0.000 0.749 681 L CB -0.567 41.288 42.059 -0.341 0.000 0.901 681 L HN 0.246 nan 8.230 nan 0.000 0.433 682 H N -1.308 117.680 119.070 -0.137 0.000 2.352 682 H HA -0.133 4.411 4.556 -0.019 0.000 0.299 682 H C 2.022 177.380 175.328 0.050 0.000 1.097 682 H CA 1.758 57.785 56.048 -0.035 0.000 1.311 682 H CB 0.269 30.025 29.762 -0.010 0.000 1.377 682 H HN 0.378 nan 8.280 nan 0.000 0.504 683 S N -0.568 115.175 115.700 0.071 0.000 2.382 683 S HA -0.174 4.285 4.470 -0.018 0.000 0.228 683 S C 1.955 176.597 174.600 0.069 0.000 1.027 683 S CA 1.395 59.625 58.200 0.051 0.000 0.991 683 S CB -0.410 62.845 63.200 0.093 0.000 0.823 683 S HN 0.636 nan 8.310 nan 0.000 0.469 684 H N 0.696 119.773 119.070 0.011 0.000 2.326 684 H HA 0.008 4.558 4.556 -0.011 0.000 0.301 684 H C 1.610 177.074 175.328 0.227 0.000 1.081 684 H CA 1.567 57.664 56.048 0.081 0.000 1.334 684 H CB -0.364 29.431 29.762 0.055 0.000 1.385 684 H HN 0.283 nan 8.280 nan 0.000 0.504 685 F N 0.239 120.156 119.950 -0.055 0.000 2.269 685 F HA -0.117 4.397 4.527 -0.021 0.000 0.301 685 F C 2.709 178.438 175.800 -0.119 0.000 1.082 685 F CA 1.121 59.067 58.000 -0.090 0.000 1.360 685 F CB -0.900 38.109 39.000 0.015 0.000 1.041 685 F HN 0.177 nan 8.300 nan 0.000 0.512 686 S N -0.438 115.272 115.700 0.017 0.000 2.387 686 S HA -0.127 4.332 4.470 -0.018 0.000 0.226 686 S C 1.494 176.076 174.600 -0.030 0.000 1.026 686 S CA 1.141 59.311 58.200 -0.049 0.000 0.972 686 S CB -0.164 62.972 63.200 -0.107 0.000 0.814 686 S HN 0.316 nan 8.310 nan 0.000 0.477 687 D N 1.180 121.555 120.400 -0.042 0.000 2.317 687 D HA 0.072 4.701 4.640 -0.018 0.000 0.211 687 D C 1.320 177.569 176.300 -0.085 0.000 0.966 687 D CA 0.555 54.523 54.000 -0.052 0.000 0.876 687 D CB -0.015 40.767 40.800 -0.030 0.000 0.927 687 D HN 0.354 nan 8.370 nan 0.000 0.519 688 L N -0.094 121.064 121.223 -0.108 0.000 2.616 688 L HA 0.130 4.459 4.340 -0.018 0.000 0.229 688 L C 0.255 177.126 176.870 0.001 0.000 1.110 688 L CA -0.090 54.718 54.840 -0.055 0.000 0.884 688 L CB -0.048 41.973 42.059 -0.063 0.000 1.115 688 L HN -0.090 nan 8.230 nan 0.000 0.481 689 N N 1.578 120.270 118.700 -0.012 0.000 2.725 689 N HA -0.193 4.536 4.740 -0.018 0.000 0.251 689 N C -0.417 175.158 175.510 0.108 0.000 1.031 689 N CA 0.499 53.552 53.050 0.004 0.000 0.720 689 N CB -0.742 37.696 38.487 -0.081 0.000 0.930 689 N HN 0.094 nan 8.380 nan 0.000 0.543 690 L N 1.492 122.768 121.223 0.088 0.000 2.272 690 L HA 0.305 4.634 4.340 -0.018 0.000 0.284 690 L C 0.320 177.195 176.870 0.009 0.000 1.045 690 L CA -0.176 54.670 54.840 0.011 0.000 0.842 690 L CB 0.657 42.497 42.059 -0.366 0.000 1.224 690 L HN 0.014 nan 8.230 nan 0.000 0.430 691 E N 2.981 123.148 120.200 -0.055 0.000 2.242 691 E HA 0.422 4.761 4.350 -0.018 0.000 0.275 691 E C 0.856 177.236 176.600 -0.366 0.000 1.002 691 E CA -0.002 56.338 56.400 -0.099 0.000 0.841 691 E CB 1.502 31.156 29.700 -0.075 0.000 1.109 691 E HN 0.736 nan 8.360 nan 0.000 0.394 692 A N 2.825 125.420 122.820 -0.375 0.000 1.997 692 A HA -0.207 4.102 4.320 -0.018 0.000 0.221 692 A C 0.954 177.655 177.584 -1.472 0.000 1.172 692 A CA 1.893 53.355 52.037 -0.959 0.000 0.645 692 A CB -1.193 17.592 19.000 -0.357 0.000 0.813 692 A HN 0.788 nan 8.150 nan 0.000 0.454 696 A N 0.553 122.530 122.820 -1.405 0.000 2.308 696 A HA 0.278 4.587 4.320 -0.018 0.000 0.217 696 A C 1.971 179.379 177.584 -0.294 0.000 1.216 696 A CA 0.783 52.154 52.037 -1.109 0.000 0.864 696 A CB -0.387 18.276 19.000 -0.562 0.000 0.902 696 A HN 0.452 nan 8.150 nan 0.000 0.499 697 S N 0.230 115.773 115.700 -0.261 0.000 2.348 697 S HA -0.245 4.214 4.470 -0.018 0.000 0.221 697 S C 2.013 176.616 174.600 0.006 0.000 1.033 697 S CA 1.894 60.150 58.200 0.094 0.000 1.010 697 S CB -0.321 62.875 63.200 -0.006 0.000 0.891 697 S HN 0.684 nan 8.310 nan 0.000 0.442 698 Q N -0.704 119.041 119.800 -0.092 0.000 2.167 698 Q HA -0.099 4.230 4.340 -0.018 0.000 0.202 698 Q C 1.943 177.926 176.000 -0.029 0.000 0.970 698 Q CA 1.333 57.125 55.803 -0.018 0.000 0.855 698 Q CB -0.215 28.537 28.738 0.023 0.000 0.911 698 Q HN 0.645 nan 8.270 nan 0.000 0.438 699 W N 0.103 121.175 121.300 -0.380 0.000 2.332 699 W HA -0.174 4.474 4.660 -0.021 0.000 0.321 699 W C 1.886 177.839 176.519 -0.944 0.000 1.219 699 W CA 0.762 57.486 57.345 -1.036 0.000 1.277 699 W CB -1.239 27.544 29.460 -1.128 0.000 1.161 699 W HN 0.136 nan 8.180 nan 0.000 0.476 700 F N -0.325 119.496 119.950 -0.215 0.000 2.146 700 F HA -0.105 4.411 4.527 -0.018 0.000 0.298 700 F C 2.413 178.080 175.800 -0.222 0.000 1.096 700 F CA 1.248 59.097 58.000 -0.253 0.000 1.275 700 F CB -1.170 37.666 39.000 -0.273 0.000 1.008 700 F HN -0.249 nan 8.300 nan 0.000 0.480 701 L N -0.876 120.343 121.223 -0.007 0.000 2.095 701 L HA -0.101 4.228 4.340 -0.018 0.000 0.204 701 L C 2.279 179.176 176.870 0.045 0.000 1.080 701 L CA 1.721 56.531 54.840 -0.050 0.000 0.759 701 L CB -0.825 41.191 42.059 -0.070 0.000 0.914 701 L HN 0.211 nan 8.230 nan 0.000 0.439 702 T N -3.619 110.954 114.554 0.033 0.000 3.069 702 T HA 0.220 4.559 4.350 -0.018 0.000 0.252 702 T C 0.881 175.594 174.700 0.020 0.000 1.053 702 T CA -0.356 61.793 62.100 0.082 0.000 0.964 702 T CB -0.001 68.950 68.868 0.138 0.000 1.005 702 T HN 0.195 nan 8.240 nan 0.000 0.532 703 L N 0.498 121.669 121.223 -0.086 0.000 3.634 703 L HA -0.246 4.083 4.340 -0.018 0.000 0.423 703 L C 0.298 177.195 176.870 0.045 0.000 1.253 703 L CA 0.270 55.056 54.840 -0.091 0.000 0.885 703 L CB -2.700 39.349 42.059 -0.016 0.000 1.789 703 L HN 0.399 nan 8.230 nan 0.000 0.904 704 F N -2.948 116.979 119.950 -0.038 0.000 2.748 704 F HA -0.342 4.174 4.527 -0.019 0.000 0.370 704 F C 1.980 177.825 175.800 0.075 0.000 0.620 704 F CA 1.530 59.510 58.000 -0.032 0.000 1.233 704 F CB -1.767 36.981 39.000 -0.419 0.000 1.708 704 F HN 0.476 nan 8.300 nan 0.000 0.298 705 T N -2.498 112.141 114.554 0.142 0.000 3.072 705 T HA 0.243 4.582 4.350 -0.018 0.000 0.266 705 T C 1.796 176.333 174.700 -0.273 0.000 1.127 705 T CA 0.861 62.992 62.100 0.053 0.000 1.107 705 T CB -0.165 68.782 68.868 0.131 0.000 0.910 705 T HN 0.529 nan 8.240 nan 0.000 0.513 706 A N 2.474 125.109 122.820 -0.308 0.000 1.832 706 A HA 0.036 4.345 4.320 -0.018 0.000 0.214 706 A C 2.401 179.712 177.584 -0.454 0.000 1.200 706 A CA 1.356 52.966 52.037 -0.712 0.000 0.610 706 A CB -0.350 18.523 19.000 -0.211 0.000 0.842 706 A HN 0.524 nan 8.150 nan 0.000 0.444 707 K N -2.348 118.007 120.400 -0.075 0.000 2.348 707 K HA 0.255 4.564 4.320 -0.018 0.000 0.194 707 K C -0.696 175.781 176.600 -0.205 0.000 1.052 707 K CA -0.218 55.990 56.287 -0.132 0.000 1.004 707 K CB 0.283 32.708 32.500 -0.126 0.000 0.873 707 K HN 0.384 nan 8.250 nan 0.000 0.523 708 F N 1.875 121.827 119.950 0.004 0.000 2.399 708 F HA 0.286 4.801 4.527 -0.020 0.000 0.328 708 F C -1.961 173.820 175.800 -0.032 0.000 1.084 708 F CA -2.939 55.070 58.000 0.014 0.000 1.053 708 F CB 0.177 39.191 39.000 0.024 0.000 1.209 708 F HN -0.208 nan 8.300 nan 0.000 0.502 709 P HA 0.044 nan 4.420 nan 0.000 0.265 709 P C 0.937 178.204 177.300 -0.054 0.000 1.187 709 P CA 0.204 63.326 63.100 0.037 0.000 0.766 709 P CB 0.563 32.302 31.700 0.064 0.000 0.820 710 L N 2.034 123.157 121.223 -0.167 0.000 1.971 710 L HA -0.228 4.101 4.340 -0.018 0.000 0.215 710 L C 1.762 178.154 176.870 -0.796 0.000 1.072 710 L CA 1.604 56.131 54.840 -0.522 0.000 0.758 710 L CB -0.990 40.763 42.059 -0.509 0.000 0.889 710 L HN 0.574 nan 8.230 nan 0.000 0.433 714 F N 2.159 122.224 119.950 0.193 0.000 2.161 714 F HA 0.018 4.534 4.527 -0.017 0.000 0.300 714 F C 2.706 178.618 175.800 0.187 0.000 1.089 714 F CA 2.112 60.283 58.000 0.284 0.000 1.282 714 F CB -1.335 37.803 39.000 0.231 0.000 1.010 714 F HN 0.357 nan 8.300 nan 0.000 0.485 715 H N -0.463 118.785 119.070 0.297 0.000 2.389 715 H HA -0.035 4.511 4.556 -0.018 0.000 0.299 715 H C 2.554 177.918 175.328 0.061 0.000 1.081 715 H CA 1.463 57.597 56.048 0.145 0.000 1.345 715 H CB -0.349 29.438 29.762 0.040 0.000 1.393 715 H HN 0.238 nan 8.280 nan 0.000 0.520 716 I N 0.579 121.227 120.570 0.131 0.000 2.286 716 I HA -0.242 3.917 4.170 -0.018 0.000 0.248 716 I C 2.045 178.145 176.117 -0.029 0.000 1.115 716 I CA 0.634 61.937 61.300 0.005 0.000 1.392 716 I CB -0.036 37.945 38.000 -0.033 0.000 1.065 716 I HN 0.156 nan 8.210 nan 0.000 0.418 717 I N 0.339 120.894 120.570 -0.026 0.000 2.353 717 I HA -0.206 3.953 4.170 -0.018 0.000 0.248 717 I C 2.110 178.032 176.117 -0.325 0.000 1.119 717 I CA 1.303 62.426 61.300 -0.295 0.000 1.417 717 I CB -1.426 36.234 38.000 -0.566 0.000 1.078 717 I HN 0.211 nan 8.210 nan 0.000 0.421 718 D N 1.276 121.680 120.400 0.007 0.000 2.103 718 D HA -0.199 4.430 4.640 -0.018 0.000 0.190 718 D C 2.412 178.715 176.300 0.005 0.000 0.997 718 D CA 1.432 55.502 54.000 0.117 0.000 0.833 718 D CB -0.399 40.529 40.800 0.213 0.000 0.961 718 D HN 0.276 nan 8.370 nan 0.000 0.447 719 L N -0.050 121.174 121.223 0.002 0.000 2.131 719 L HA -0.073 4.256 4.340 -0.018 0.000 0.206 719 L C 2.396 179.233 176.870 -0.055 0.000 1.087 719 L CA 0.126 54.953 54.840 -0.021 0.000 0.767 719 L CB -0.290 41.751 42.059 -0.030 0.000 0.917 719 L HN 0.043 nan 8.230 nan 0.000 0.441 720 L N 0.294 121.457 121.223 -0.100 0.000 1.956 720 L HA -0.259 4.070 4.340 -0.018 0.000 0.216 720 L C 2.348 179.125 176.870 -0.154 0.000 1.073 720 L CA 1.997 56.756 54.840 -0.134 0.000 0.762 720 L CB -0.582 41.342 42.059 -0.225 0.000 0.889 720 L HN 0.077 nan 8.230 nan 0.000 0.433 721 L N -1.048 120.006 121.223 -0.282 0.000 2.127 721 L HA -0.285 4.044 4.340 -0.018 0.000 0.211 721 L C 2.779 179.699 176.870 0.083 0.000 1.089 721 L CA 1.429 56.112 54.840 -0.260 0.000 0.757 721 L CB -0.762 41.108 42.059 -0.314 0.000 0.899 721 L HN 0.628 nan 8.230 nan 0.000 0.434 722 C N 0.352 119.676 119.300 0.039 0.000 2.541 722 C HA -0.104 4.345 4.460 -0.018 0.000 0.282 722 C C 2.370 177.409 174.990 0.081 0.000 1.263 722 C CA 0.820 59.879 59.018 0.068 0.000 1.709 722 C CB -0.425 27.339 27.740 0.039 0.000 2.097 722 C HN 0.489 nan 8.230 nan 0.000 0.480 723 E N -0.240 119.988 120.200 0.048 0.000 2.463 723 E HA 0.348 4.687 4.350 -0.018 0.000 0.193 723 E C 0.818 177.461 176.600 0.072 0.000 1.041 723 E CA 0.464 56.883 56.400 0.032 0.000 0.879 723 E CB 0.243 29.921 29.700 -0.036 0.000 0.997 723 E HN 0.810 nan 8.360 nan 0.000 0.478 724 G N 0.807 109.699 108.800 0.154 0.000 2.698 724 G HA2 -0.300 3.649 3.960 -0.018 0.000 0.225 724 G HA3 -0.300 3.649 3.960 -0.018 0.000 0.225 724 G C 0.338 175.342 174.900 0.172 0.000 1.345 724 G CA -0.402 44.841 45.100 0.238 0.000 0.871 724 G HN 0.166 nan 8.290 nan 0.000 0.540 725 L N 0.374 121.719 121.223 0.202 0.000 2.093 725 L HA -0.054 4.275 4.340 -0.018 0.000 0.208 725 L C 2.603 179.588 176.870 0.192 0.000 1.085 725 L CA 1.631 56.569 54.840 0.163 0.000 0.755 725 L CB -0.472 41.686 42.059 0.165 0.000 0.904 725 L HN 0.619 nan 8.230 nan 0.000 0.435 726 N N 0.304 119.157 118.700 0.255 0.000 2.588 726 N HA -0.161 4.568 4.740 -0.018 0.000 0.190 726 N C 1.578 177.339 175.510 0.418 0.000 1.094 726 N CA 0.766 54.075 53.050 0.431 0.000 0.921 726 N CB -0.112 38.603 38.487 0.380 0.000 0.959 726 N HN 0.319 nan 8.380 nan 0.000 0.448 727 I N 0.903 121.588 120.570 0.192 0.000 2.454 727 I HA -0.192 3.967 4.170 -0.018 0.000 0.254 727 I C 1.750 177.961 176.117 0.158 0.000 1.156 727 I CA 0.684 62.041 61.300 0.094 0.000 1.433 727 I CB -0.568 37.413 38.000 -0.032 0.000 1.082 727 I HN 0.036 nan 8.210 nan 0.000 0.432 728 I N 0.210 120.843 120.570 0.105 0.000 2.361 728 I HA -0.267 3.892 4.170 -0.018 0.000 0.251 728 I C 2.568 178.657 176.117 -0.046 0.000 1.133 728 I CA 1.438 62.721 61.300 -0.028 0.000 1.413 728 I CB -1.491 36.330 38.000 -0.300 0.000 1.073 728 I HN 0.101 nan 8.210 nan 0.000 0.424 729 F N 0.762 120.841 119.950 0.214 0.000 2.102 729 F HA -0.209 4.306 4.527 -0.019 0.000 0.298 729 F C 2.821 178.698 175.800 0.129 0.000 1.105 729 F CA 1.483 59.614 58.000 0.219 0.000 1.239 729 F CB -0.655 38.490 39.000 0.242 0.000 0.991 729 F HN 0.181 nan 8.300 nan 0.000 0.474 730 H N -0.774 118.434 119.070 0.230 0.000 2.319 730 H HA -0.164 4.381 4.556 -0.018 0.000 0.297 730 H C 2.402 177.719 175.328 -0.019 0.000 1.097 730 H CA 1.959 58.060 56.048 0.089 0.000 1.285 730 H CB -0.497 29.294 29.762 0.048 0.000 1.368 730 H HN 0.130 nan 8.280 nan 0.000 0.495 731 V N 0.944 120.875 119.914 0.029 0.000 2.379 731 V HA -0.197 3.912 4.120 -0.018 0.000 0.245 731 V C 2.824 178.733 176.094 -0.308 0.000 1.044 731 V CA 1.336 63.481 62.300 -0.258 0.000 1.036 731 V CB -0.881 30.626 31.823 -0.527 0.000 0.664 731 V HN 0.456 nan 8.190 nan 0.000 0.453 732 A N -0.075 122.660 122.820 -0.142 0.000 1.883 732 A HA -0.179 4.130 4.320 -0.018 0.000 0.217 732 A C 2.224 179.836 177.584 0.047 0.000 1.186 732 A CA 1.866 53.838 52.037 -0.107 0.000 0.624 732 A CB -0.588 18.498 19.000 0.143 0.000 0.822 732 A HN 0.489 nan 8.150 nan 0.000 0.444 733 L N -0.904 120.380 121.223 0.101 0.000 2.083 733 L HA -0.201 4.128 4.340 -0.018 0.000 0.209 733 L C 3.086 179.979 176.870 0.038 0.000 1.083 733 L CA 1.047 55.947 54.840 0.101 0.000 0.752 733 L CB -0.506 41.600 42.059 0.079 0.000 0.899 733 L HN 0.458 nan 8.230 nan 0.000 0.433 734 A N -0.073 122.733 122.820 -0.022 0.000 1.930 734 A HA -0.134 4.175 4.320 -0.018 0.000 0.217 734 A C 2.240 179.801 177.584 -0.038 0.000 1.175 734 A CA 1.230 53.240 52.037 -0.046 0.000 0.627 734 A CB -0.549 18.391 19.000 -0.100 0.000 0.815 734 A HN 0.342 nan 8.150 nan 0.000 0.443 735 L N -0.748 120.421 121.223 -0.091 0.000 2.027 735 L HA -0.163 4.166 4.340 -0.018 0.000 0.206 735 L C 2.569 179.540 176.870 0.169 0.000 1.074 735 L CA 1.083 55.919 54.840 -0.005 0.000 0.745 735 L CB -0.545 41.416 42.059 -0.164 0.000 0.898 735 L HN 0.366 nan 8.230 nan 0.000 0.433 736 L N -0.225 121.113 121.223 0.190 0.000 2.046 736 L HA -0.247 4.082 4.340 -0.018 0.000 0.208 736 L C 2.675 179.607 176.870 0.104 0.000 1.077 736 L CA 1.399 56.376 54.840 0.228 0.000 0.747 736 L CB -0.468 41.739 42.059 0.247 0.000 0.896 736 L HN 0.226 nan 8.230 nan 0.000 0.432 737 K N -0.425 120.016 120.400 0.068 0.000 2.057 737 K HA -0.143 4.166 4.320 -0.018 0.000 0.207 737 K C 1.921 178.540 176.600 0.033 0.000 1.049 737 K CA 1.689 57.993 56.287 0.030 0.000 0.931 737 K CB 0.011 32.523 32.500 0.019 0.000 0.714 737 K HN 0.163 nan 8.250 nan 0.000 0.440 738 T N -0.231 114.363 114.554 0.066 0.000 3.055 738 T HA 0.010 4.349 4.350 -0.018 0.000 0.265 738 T C 1.229 175.982 174.700 0.087 0.000 1.111 738 T CA 0.960 63.109 62.100 0.080 0.000 1.118 738 T CB 0.112 69.059 68.868 0.131 0.000 0.909 738 T HN 0.063 nan 8.240 nan 0.000 0.501 739 S N 0.061 115.821 115.700 0.099 0.000 2.593 739 S HA 0.242 4.701 4.470 -0.018 0.000 0.236 739 S C 1.570 176.090 174.600 -0.134 0.000 0.991 739 S CA -0.401 57.826 58.200 0.046 0.000 0.963 739 S CB 0.273 63.621 63.200 0.247 0.000 0.865 739 S HN 0.371 nan 8.310 nan 0.000 0.488 740 K N 2.198 122.546 120.400 -0.087 0.000 2.059 740 K HA -0.239 4.070 4.320 -0.018 0.000 0.212 740 K C 2.324 178.812 176.600 -0.186 0.000 1.050 740 K CA 1.992 58.198 56.287 -0.135 0.000 0.927 740 K CB -0.207 32.238 32.500 -0.090 0.000 0.714 740 K HN 0.486 nan 8.250 nan 0.000 0.447 741 E N 1.339 121.447 120.200 -0.153 0.000 2.051 741 E HA -0.232 4.107 4.350 -0.018 0.000 0.192 741 E C 1.676 178.145 176.600 -0.218 0.000 0.991 741 E CA 1.890 58.197 56.400 -0.155 0.000 0.799 741 E CB -0.727 28.912 29.700 -0.101 0.000 0.748 741 E HN 0.455 nan 8.360 nan 0.000 0.449 742 D N -0.001 120.221 120.400 -0.297 0.000 2.144 742 D HA -0.028 4.601 4.640 -0.018 0.000 0.200 742 D C 2.089 178.084 176.300 -0.510 0.000 0.978 742 D CA 0.902 54.649 54.000 -0.422 0.000 0.833 742 D CB -0.061 40.347 40.800 -0.653 0.000 0.961 742 D HN 0.426 nan 8.370 nan 0.000 0.470 743 L N 0.217 121.120 121.223 -0.533 0.000 2.240 743 L HA -0.013 4.316 4.340 -0.018 0.000 0.211 743 L C 2.443 179.167 176.870 -0.242 0.000 1.106 743 L CA 0.300 54.924 54.840 -0.361 0.000 0.793 743 L CB -0.131 41.775 42.059 -0.256 0.000 0.927 743 L HN -0.021 nan 8.230 nan 0.000 0.446 744 L N -0.164 120.843 121.223 -0.361 0.000 2.156 744 L HA -0.185 4.144 4.340 -0.018 0.000 0.208 744 L C 2.535 179.061 176.870 -0.574 0.000 1.095 744 L CA 0.957 55.442 54.840 -0.592 0.000 0.770 744 L CB -0.298 41.544 42.059 -0.362 0.000 0.914 744 L HN 0.426 nan 8.230 nan 0.000 0.439 745 Q N 0.181 119.800 119.800 -0.302 0.000 2.432 745 Q HA 0.177 4.506 4.340 -0.018 0.000 0.205 745 Q C 0.784 176.737 176.000 -0.078 0.000 0.945 745 Q CA 0.533 56.235 55.803 -0.168 0.000 0.924 745 Q CB -0.155 28.510 28.738 -0.122 0.000 1.016 745 Q HN 0.276 nan 8.270 nan 0.000 0.503 746 A N 1.825 124.607 122.820 -0.063 0.000 2.371 746 A HA 0.402 4.711 4.320 -0.018 0.000 0.257 746 A C -0.187 177.505 177.584 0.181 0.000 1.089 746 A CA -0.313 51.739 52.037 0.025 0.000 0.794 746 A CB 0.244 19.213 19.000 -0.052 0.000 1.029 746 A HN 0.473 nan 8.150 nan 0.000 0.488 747 D N 0.461 120.927 120.400 0.109 0.000 2.511 747 D HA 0.164 4.793 4.640 -0.018 0.000 0.276 747 D C 0.893 177.245 176.300 0.087 0.000 1.220 747 D CA -0.597 53.476 54.000 0.120 0.000 1.077 747 D CB -0.129 40.730 40.800 0.099 0.000 1.126 747 D HN 0.307 nan 8.370 nan 0.000 0.583 748 F N 0.647 120.565 119.950 -0.053 0.000 2.046 748 F HA -0.146 4.368 4.527 -0.020 0.000 0.297 748 F C 2.761 178.525 175.800 -0.060 0.000 1.123 748 F CA 3.509 61.457 58.000 -0.087 0.000 1.199 748 F CB -0.858 38.092 39.000 -0.083 0.000 0.972 748 F HN 0.523 nan 8.300 nan 0.000 0.474 749 E N 0.181 120.411 120.200 0.050 0.000 2.085 749 E HA -0.113 4.226 4.350 -0.018 0.000 0.194 749 E C 2.359 178.914 176.600 -0.076 0.000 0.994 749 E CA 1.410 57.784 56.400 -0.043 0.000 0.801 749 E CB -1.966 27.771 29.700 0.063 0.000 0.743 749 E HN 0.595 nan 8.360 nan 0.000 0.453 750 G N 0.407 109.189 108.800 -0.029 0.000 2.418 750 G HA2 0.001 3.950 3.960 -0.018 0.000 0.217 750 G HA3 0.001 3.950 3.960 -0.018 0.000 0.217 750 G C 2.045 176.915 174.900 -0.050 0.000 1.158 750 G CA 2.032 47.121 45.100 -0.018 0.000 0.771 750 G HN 0.935 nan 8.290 nan 0.000 0.545 751 A N 0.473 123.218 122.820 -0.125 0.000 1.902 751 A HA 0.122 4.431 4.320 -0.018 0.000 0.217 751 A C 2.448 179.916 177.584 -0.194 0.000 1.181 751 A CA 1.243 53.139 52.037 -0.235 0.000 0.623 751 A CB -0.370 18.456 19.000 -0.290 0.000 0.818 751 A HN 0.357 nan 8.150 nan 0.000 0.443 752 L N -0.714 120.410 121.223 -0.165 0.000 2.017 752 L HA -0.195 4.134 4.340 -0.018 0.000 0.208 752 L C 2.634 179.524 176.870 0.033 0.000 1.073 752 L CA 1.928 56.741 54.840 -0.045 0.000 0.745 752 L CB -0.464 41.459 42.059 -0.227 0.000 0.894 752 L HN 0.426 nan 8.230 nan 0.000 0.432 753 K N 0.011 120.404 120.400 -0.012 0.000 2.032 753 K HA -0.264 4.045 4.320 -0.018 0.000 0.209 753 K C 2.216 178.831 176.600 0.025 0.000 1.048 753 K CA 1.872 58.163 56.287 0.007 0.000 0.927 753 K CB -0.272 32.230 32.500 0.003 0.000 0.712 753 K HN 0.078 nan 8.250 nan 0.000 0.441 754 F N 0.660 120.540 119.950 -0.117 0.000 2.095 754 F HA -0.246 4.272 4.527 -0.014 0.000 0.298 754 F C 1.731 177.494 175.800 -0.063 0.000 1.104 754 F CA 1.601 59.514 58.000 -0.143 0.000 1.232 754 F CB -0.320 38.521 39.000 -0.265 0.000 0.987 754 F HN -0.010 nan 8.300 nan 0.000 0.475 755 F N 0.381 120.460 119.950 0.215 0.000 2.161 755 F HA -0.139 4.380 4.527 -0.012 0.000 0.300 755 F C 2.695 178.539 175.800 0.074 0.000 1.089 755 F CA 1.782 59.914 58.000 0.220 0.000 1.282 755 F CB -0.900 38.222 39.000 0.204 0.000 1.010 755 F HN -0.101 nan 8.300 nan 0.000 0.485 756 R N -0.468 120.137 120.500 0.175 0.000 2.100 756 R HA 0.067 4.396 4.340 -0.018 0.000 0.220 756 R C 2.039 178.299 176.300 -0.067 0.000 1.091 756 R CA 1.149 57.277 56.100 0.047 0.000 0.986 756 R CB -0.280 30.038 30.300 0.030 0.000 0.888 756 R HN 0.276 nan 8.270 nan 0.000 0.444 757 V N -0.806 119.043 119.914 -0.108 0.000 2.743 757 V HA 0.004 4.113 4.120 -0.018 0.000 0.237 757 V C 1.691 177.646 176.094 -0.231 0.000 1.113 757 V CA 0.697 62.910 62.300 -0.145 0.000 1.141 757 V CB -0.234 31.527 31.823 -0.103 0.000 0.873 757 V HN 0.094 nan 8.190 nan 0.000 0.486 758 Q N -0.403 119.181 119.800 -0.360 0.000 2.187 758 Q HA 0.004 4.333 4.340 -0.018 0.000 0.199 758 Q C 2.133 177.783 176.000 -0.584 0.000 0.957 758 Q CA 1.270 56.767 55.803 -0.511 0.000 0.857 758 Q CB 0.117 28.427 28.738 -0.714 0.000 0.929 758 Q HN 0.643 nan 8.270 nan 0.000 0.453 759 L N 1.333 122.190 121.223 -0.609 0.000 2.027 759 L HA -0.043 4.286 4.340 -0.018 0.000 0.206 759 L C -1.006 175.854 176.870 -0.017 0.000 1.074 759 L CA 1.800 56.487 54.840 -0.255 0.000 0.745 759 L CB -1.008 41.127 42.059 0.126 0.000 0.898 759 L HN 0.044 nan 8.230 nan 0.000 0.433 760 P HA -0.126 nan 4.420 nan 0.000 0.218 760 P C 1.523 178.765 177.300 -0.096 0.000 1.149 760 P CA 2.254 65.161 63.100 -0.321 0.000 0.817 760 P CB -0.226 31.025 31.700 -0.748 0.000 0.785 761 K N 0.790 121.092 120.400 -0.163 0.000 2.152 761 K HA -0.153 4.156 4.320 -0.018 0.000 0.206 761 K C 2.062 178.557 176.600 -0.176 0.000 1.048 761 K CA 1.470 57.672 56.287 -0.141 0.000 0.933 761 K CB -1.580 30.829 32.500 -0.153 0.000 0.721 761 K HN 0.205 nan 8.250 nan 0.000 0.447 762 R N -1.259 119.064 120.500 -0.295 0.000 2.328 762 R HA -0.026 4.303 4.340 -0.018 0.000 0.207 762 R C 0.307 176.118 176.300 -0.815 0.000 1.056 762 R CA 1.026 56.782 56.100 -0.573 0.000 1.016 762 R CB -0.077 29.749 30.300 -0.791 0.000 0.872 762 R HN 0.670 nan 8.270 nan 0.000 0.471 763 Y N -1.280 119.027 120.300 0.011 0.000 2.719 763 Y HA 0.296 4.835 4.550 -0.018 0.000 0.251 763 Y C 1.198 177.105 175.900 0.011 0.000 1.159 763 Y CA -0.715 57.394 58.100 0.015 0.000 1.166 763 Y CB 0.253 38.736 38.460 0.038 0.000 1.219 763 Y HN -0.172 nan 8.280 nan 0.000 0.551 764 R N 0.793 121.325 120.500 0.053 0.000 2.148 764 R HA 0.084 4.413 4.340 -0.018 0.000 0.227 764 R C 0.892 177.215 176.300 0.037 0.000 1.103 764 R CA 0.823 56.943 56.100 0.033 0.000 0.983 764 R CB 0.050 30.347 30.300 -0.005 0.000 0.874 764 R HN 0.201 nan 8.270 nan 0.000 0.451 765 A N 0.904 123.743 122.820 0.031 0.000 2.310 765 A HA 0.118 4.427 4.320 -0.018 0.000 0.299 765 A C 0.805 178.429 177.584 0.066 0.000 1.147 765 A CA -0.501 51.558 52.037 0.036 0.000 0.818 765 A CB 1.175 20.181 19.000 0.011 0.000 1.096 765 A HN 0.146 nan 8.150 nan 0.000 0.495 766 E N 1.891 122.135 120.200 0.073 0.000 2.077 766 E HA -0.147 4.192 4.350 -0.018 0.000 0.193 766 E C 1.845 178.487 176.600 0.071 0.000 0.989 766 E CA 2.438 58.900 56.400 0.103 0.000 0.800 766 E CB -0.117 29.652 29.700 0.116 0.000 0.746 766 E HN 0.821 nan 8.360 nan 0.000 0.452 767 E N 0.788 121.016 120.200 0.047 0.000 2.110 767 E HA -0.191 4.148 4.350 -0.018 0.000 0.193 767 E C 1.823 178.436 176.600 0.021 0.000 0.988 767 E CA 1.536 57.951 56.400 0.025 0.000 0.804 767 E CB -1.023 28.689 29.700 0.020 0.000 0.745 767 E HN 0.349 nan 8.360 nan 0.000 0.458 768 N N 0.307 119.035 118.700 0.047 0.000 2.188 768 N HA 0.017 4.746 4.740 -0.018 0.000 0.184 768 N C 2.098 177.716 175.510 0.180 0.000 1.018 768 N CA 1.560 54.670 53.050 0.101 0.000 0.858 768 N CB -0.358 38.171 38.487 0.070 0.000 0.989 768 N HN 0.507 nan 8.380 nan 0.000 0.426 769 A N 1.443 124.328 122.820 0.108 0.000 1.898 769 A HA -0.088 4.221 4.320 -0.018 0.000 0.216 769 A C 2.563 179.989 177.584 -0.264 0.000 1.181 769 A CA 2.250 54.260 52.037 -0.044 0.000 0.620 769 A CB -0.893 18.109 19.000 0.003 0.000 0.819 769 A HN 0.366 nan 8.150 nan 0.000 0.442 770 R N -0.064 120.275 120.500 -0.268 0.000 2.097 770 R HA -0.155 4.174 4.340 -0.018 0.000 0.236 770 R C 2.329 178.520 176.300 -0.181 0.000 1.135 770 R CA 2.024 57.937 56.100 -0.312 0.000 0.934 770 R CB -1.212 29.006 30.300 -0.137 0.000 0.846 770 R HN 0.676 nan 8.270 nan 0.000 0.431 771 R N -0.638 119.812 120.500 -0.084 0.000 2.117 771 R HA -0.054 4.275 4.340 -0.018 0.000 0.243 771 R C 1.377 177.639 176.300 -0.062 0.000 1.143 771 R CA 1.212 57.286 56.100 -0.044 0.000 0.968 771 R CB -0.906 29.396 30.300 0.004 0.000 0.863 771 R HN 0.434 nan 8.270 nan 0.000 0.444 775 Q N 1.011 120.786 119.800 -0.041 0.000 2.124 775 Q HA 0.035 4.364 4.340 -0.018 0.000 0.202 775 Q C 2.065 178.061 176.000 -0.007 0.000 0.977 775 Q CA 1.840 57.630 55.803 -0.022 0.000 0.850 775 Q CB -0.067 28.655 28.738 -0.027 0.000 0.901 775 Q HN 0.274 nan 8.270 nan 0.000 0.429 776 A N 0.126 122.929 122.820 -0.028 0.000 1.933 776 A HA -0.191 4.118 4.320 -0.018 0.000 0.218 776 A C 2.213 179.896 177.584 0.166 0.000 1.175 776 A CA 1.289 53.344 52.037 0.030 0.000 0.628 776 A CB -0.842 18.132 19.000 -0.044 0.000 0.814 776 A HN 0.511 nan 8.150 nan 0.000 0.444 777 C N -0.079 119.269 119.300 0.079 0.000 2.446 777 C HA -0.012 4.437 4.460 -0.018 0.000 0.279 777 C C 2.173 177.234 174.990 0.119 0.000 1.366 777 C CA 0.856 59.927 59.018 0.089 0.000 1.763 777 C CB -1.337 26.408 27.740 0.008 0.000 1.929 777 C HN 0.615 nan 8.230 nan 0.000 0.509 778 N N 0.870 119.615 118.700 0.075 0.000 2.515 778 N HA 0.164 4.893 4.740 -0.018 0.000 0.185 778 N C 0.312 175.852 175.510 0.049 0.000 1.109 778 N CA 0.460 53.542 53.050 0.053 0.000 0.903 778 N CB -0.150 38.352 38.487 0.025 0.000 0.969 778 N HN 0.519 nan 8.380 nan 0.000 0.450 779 I N 1.308 121.914 120.570 0.061 0.000 2.472 779 I HA 0.061 4.220 4.170 -0.018 0.000 0.290 779 I C 0.299 176.369 176.117 -0.079 0.000 1.016 779 I CA -0.479 60.807 61.300 -0.023 0.000 1.348 779 I CB 0.782 38.739 38.000 -0.070 0.000 1.417 779 I HN -0.325 nan 8.210 nan 0.000 0.521 780 K N 5.673 126.019 120.400 -0.090 0.000 2.211 780 K HA 0.465 4.774 4.320 -0.018 0.000 0.275 780 K C -0.895 175.606 176.600 -0.164 0.000 1.024 780 K CA -0.524 55.716 56.287 -0.078 0.000 0.887 780 K CB 1.848 34.333 32.500 -0.025 0.000 1.084 780 K HN 0.270 nan 8.250 nan 0.000 0.463 781 V N 5.436 125.245 119.914 -0.174 0.000 2.465 781 V HA 0.190 4.299 4.120 -0.018 0.000 0.263 781 V C -2.293 173.780 176.094 -0.036 0.000 0.981 781 V CA -1.672 60.542 62.300 -0.144 0.000 0.838 781 V CB 1.076 32.767 31.823 -0.221 0.000 1.068 781 V HN 0.583 nan 8.190 nan 0.000 0.458 782 P HA 0.233 nan 4.420 nan 0.000 0.275 782 P C 1.331 178.587 177.300 -0.072 0.000 1.227 782 P CA -0.107 62.969 63.100 -0.040 0.000 0.781 782 P CB 0.898 32.566 31.700 -0.054 0.000 0.906 783 T N -1.072 113.457 114.554 -0.043 0.000 2.833 783 T HA -0.164 4.175 4.350 -0.018 0.000 0.269 783 T C 1.829 176.470 174.700 -0.099 0.000 1.054 783 T CA 1.614 63.682 62.100 -0.053 0.000 1.135 783 T CB -1.005 67.852 68.868 -0.017 0.000 0.869 783 T HN 0.389 nan 8.240 nan 0.000 0.466 784 K N 1.968 122.308 120.400 -0.101 0.000 2.057 784 K HA 0.004 4.313 4.320 -0.018 0.000 0.207 784 K C 2.351 178.819 176.600 -0.220 0.000 1.049 784 K CA 1.582 57.796 56.287 -0.122 0.000 0.931 784 K CB -0.901 31.545 32.500 -0.090 0.000 0.714 784 K HN 0.617 nan 8.250 nan 0.000 0.440 785 K N -0.011 120.216 120.400 -0.287 0.000 2.103 785 K HA 0.113 4.422 4.320 -0.018 0.000 0.204 785 K C 2.256 178.299 176.600 -0.929 0.000 1.052 785 K CA 1.168 57.111 56.287 -0.574 0.000 0.945 785 K CB -0.242 32.009 32.500 -0.416 0.000 0.722 785 K HN 0.312 nan 8.250 nan 0.000 0.443 786 L N 1.223 122.152 121.223 -0.490 0.000 2.131 786 L HA -0.207 4.122 4.340 -0.018 0.000 0.210 786 L C 2.907 179.652 176.870 -0.208 0.000 1.092 786 L CA 1.643 56.290 54.840 -0.322 0.000 0.759 786 L CB -0.798 41.138 42.059 -0.206 0.000 0.903 786 L HN 0.210 nan 8.230 nan 0.000 0.435 787 K N 0.697 120.984 120.400 -0.189 0.000 2.057 787 K HA -0.183 4.126 4.320 -0.018 0.000 0.206 787 K C 2.115 178.665 176.600 -0.084 0.000 1.050 787 K CA 1.537 57.768 56.287 -0.093 0.000 0.935 787 K CB -0.567 31.889 32.500 -0.074 0.000 0.715 787 K HN 0.257 nan 8.250 nan 0.000 0.439 788 K N -0.922 119.363 120.400 -0.192 0.000 2.063 788 K HA -0.150 4.159 4.320 -0.018 0.000 0.208 788 K C 1.990 178.629 176.600 0.065 0.000 1.048 788 K CA 1.842 58.060 56.287 -0.115 0.000 0.928 788 K CB -0.274 32.101 32.500 -0.208 0.000 0.713 788 K HN 0.520 nan 8.250 nan 0.000 0.442 789 Y N 1.005 121.354 120.300 0.082 0.000 2.220 789 Y HA -0.054 4.485 4.550 -0.018 0.000 0.291 789 Y C 2.310 178.362 175.900 0.254 0.000 1.129 789 Y CA 0.688 58.900 58.100 0.187 0.000 1.161 789 Y CB -0.895 37.602 38.460 0.061 0.000 0.997 789 Y HN 0.223 nan 8.280 nan 0.000 0.522 790 E N 0.806 121.165 120.200 0.266 0.000 2.049 790 E HA -0.306 4.033 4.350 -0.018 0.000 0.198 790 E C 2.527 179.247 176.600 0.201 0.000 1.007 790 E CA 2.445 58.966 56.400 0.202 0.000 0.809 790 E CB 0.033 29.794 29.700 0.101 0.000 0.749 790 E HN 0.466 nan 8.360 nan 0.000 0.450 791 K N 0.977 121.464 120.400 0.144 0.000 2.057 791 K HA -0.160 4.149 4.320 -0.018 0.000 0.206 791 K C 1.779 178.448 176.600 0.116 0.000 1.050 791 K CA 1.568 57.918 56.287 0.105 0.000 0.935 791 K CB -0.814 31.724 32.500 0.064 0.000 0.715 791 K HN 0.280 nan 8.250 nan 0.000 0.439 792 E N -1.263 119.041 120.200 0.173 0.000 2.097 792 E HA -0.205 4.134 4.350 -0.018 0.000 0.196 792 E C 2.000 178.626 176.600 0.044 0.000 1.000 792 E CA 1.641 58.133 56.400 0.153 0.000 0.804 792 E CB -0.252 29.634 29.700 0.310 0.000 0.740 792 E HN 0.714 nan 8.360 nan 0.000 0.454 793 Y N 1.295 121.565 120.300 -0.050 0.000 2.184 793 Y HA -0.153 4.386 4.550 -0.018 0.000 0.290 793 Y C 2.142 177.988 175.900 -0.090 0.000 1.129 793 Y CA 1.543 59.528 58.100 -0.191 0.000 1.144 793 Y CB 0.117 38.514 38.460 -0.103 0.000 0.995 793 Y HN -0.036 nan 8.280 nan 0.000 0.513 794 Q N 0.078 119.928 119.800 0.082 0.000 2.291 794 Q HA -0.034 4.295 4.340 -0.018 0.000 0.205 794 Q C 1.304 177.269 176.000 -0.060 0.000 0.970 794 Q CA 0.963 56.774 55.803 0.013 0.000 0.876 794 Q CB -0.491 28.294 28.738 0.078 0.000 0.935 794 Q HN 0.619 nan 8.270 nan 0.000 0.455 797 R N 0.000 120.291 120.500 -0.349 0.000 2.786 797 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 797 R CA 0.000 55.954 56.100 -0.244 0.000 0.921 797 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 797 R HN 0.000 nan 8.270 nan 0.000 0.535