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 2vhf_1_B DATA FIRST_RESID 583 DATA SEQUENCE GLEIMIGKKK GIQGHYNSCY LDSTLFCLFA FSSVLDTVLL RPKEKNDVEY DATA SEQUENCE YSETQELLRT EIVNPLRIYG YVCATKIMKL RKILEKVEAX XXXXXXXKDP DATA SEQUENCE EEFLNILFHH ILRVEPLLKI RSAGQKVQDC YFYQIFXXXX XXXXXPTIQQ DATA SEQUENCE LLEWSFINSN LKFAEAPSCL IIQMPRXXXX XXXXKKIFPS LELNITDLLE DATA SEQUENCE DTPRQCRICG GLAMYECREC YDDPDISAGK IKQFCKTCNT QVHLHPKRLN DATA SEQUENCE HKYNPVSLPK DLPDWDWRHG CIPCQNMELF AVLCIETSHY VAFVKYGKDD DATA SEQUENCE SAWLFFDSMA DXXXXXXXXN IPQVTPCPEV GEYLKMSLED LHSLDSXXXX DATA SEQUENCE XXARRLLCDA YMCMYQSPTM SLY 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 583 G HA2 0.000 nan 3.960 nan 0.000 0.244 583 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 583 G C 0.000 174.934 174.900 0.057 0.000 0.946 583 G CA 0.000 45.124 45.100 0.039 0.000 0.502 584 L N -1.389 119.879 121.223 0.075 0.000 2.858 584 L HA 0.879 5.220 4.340 0.001 0.000 0.251 584 L C 1.551 178.488 176.870 0.111 0.000 1.149 584 L CA 1.537 56.445 54.840 0.114 0.000 0.955 584 L CB -0.668 41.475 42.059 0.140 0.000 1.289 584 L HN 0.596 nan 8.230 nan 0.000 0.542 585 E N 0.072 120.322 120.200 0.084 0.000 2.352 585 E HA 0.270 4.620 4.350 0.001 0.000 0.197 585 E C 1.311 177.962 176.600 0.085 0.000 1.224 585 E CA 1.013 57.461 56.400 0.080 0.000 1.118 585 E CB -0.605 29.132 29.700 0.061 0.000 1.198 585 E HN 0.643 nan 8.360 nan 0.000 0.454 586 I N -1.137 119.492 120.570 0.100 0.000 3.971 586 I HA 0.103 4.273 4.170 0.001 0.000 0.303 586 I C 2.062 178.255 176.117 0.127 0.000 1.233 586 I CA 0.656 62.018 61.300 0.102 0.000 1.346 586 I CB 0.071 38.122 38.000 0.086 0.000 1.273 586 I HN 0.360 nan 8.210 nan 0.000 0.448 587 M N 0.365 120.054 119.600 0.149 0.000 2.466 587 M HA 0.176 4.657 4.480 0.001 0.000 0.265 587 M C 1.045 177.480 176.300 0.225 0.000 1.122 587 M CA 0.673 56.087 55.300 0.190 0.000 1.157 587 M CB 0.327 33.059 32.600 0.220 0.000 1.352 587 M HN -0.114 nan 8.290 nan 0.000 0.464 588 I N 0.887 121.577 120.570 0.200 0.000 2.779 588 I HA 0.426 4.597 4.170 0.001 0.000 0.285 588 I C 0.956 177.158 176.117 0.142 0.000 1.134 588 I CA 0.138 61.545 61.300 0.177 0.000 1.398 588 I CB 0.238 38.327 38.000 0.148 0.000 1.404 588 I HN 0.410 nan 8.210 nan 0.000 0.587 589 G N 4.302 113.181 108.800 0.132 0.000 2.373 589 G HA2 -0.090 3.870 3.960 0.001 0.000 0.634 589 G HA3 -0.090 3.870 3.960 0.001 0.000 0.634 589 G C -1.134 173.829 174.900 0.104 0.000 1.267 589 G CA -0.804 44.357 45.100 0.102 0.000 1.008 589 G HN 0.684 nan 8.290 nan 0.000 0.497 590 K N 0.684 121.130 120.400 0.076 0.000 2.098 590 K HA 0.535 4.855 4.320 0.001 0.000 0.261 590 K C 1.061 177.702 176.600 0.067 0.000 0.987 590 K CA 0.568 56.896 56.287 0.069 0.000 0.916 590 K CB 0.801 33.325 32.500 0.040 0.000 1.039 590 K HN 2.102 nan 8.250 nan 0.000 0.455 591 K N 1.397 121.849 120.400 0.085 0.000 3.069 591 K HA -0.160 4.161 4.320 0.001 0.000 0.267 591 K C -0.603 176.110 176.600 0.189 0.000 1.082 591 K CA 1.831 58.161 56.287 0.072 0.000 0.782 591 K CB -1.869 30.573 32.500 -0.096 0.000 1.230 591 K HN 0.543 nan 8.250 nan 0.000 0.488 592 K N -0.583 119.994 120.400 0.295 0.000 2.318 592 K HA 0.821 5.141 4.320 0.001 0.000 0.249 592 K C 1.028 177.839 176.600 0.351 0.000 0.942 592 K CA 0.251 56.748 56.287 0.349 0.000 0.808 592 K CB 1.415 34.055 32.500 0.232 0.000 1.189 592 K HN 1.453 nan 8.250 nan 0.000 0.428 593 G N 1.649 110.617 108.800 0.280 0.000 2.508 593 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 593 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 593 G C -0.677 174.193 174.900 -0.049 0.000 1.287 593 G CA -0.763 44.397 45.100 0.100 0.000 0.916 593 G HN 0.480 nan 8.290 nan 0.000 0.574 594 I N 1.715 122.256 120.570 -0.048 0.000 2.297 594 I HA 0.284 4.455 4.170 0.001 0.000 0.291 594 I C 1.002 177.170 176.117 0.086 0.000 1.033 594 I CA -0.403 60.875 61.300 -0.037 0.000 1.253 594 I CB 1.382 39.391 38.000 0.014 0.000 1.396 594 I HN 0.716 nan 8.210 nan 0.000 0.476 595 Q N 4.113 123.841 119.800 -0.119 0.000 2.354 595 Q HA 0.143 4.484 4.340 0.001 0.000 0.310 595 Q C 0.146 176.192 176.000 0.077 0.000 1.104 595 Q CA 0.213 56.031 55.803 0.024 0.000 0.968 595 Q CB 0.890 29.651 28.738 0.038 0.000 1.251 595 Q HN 0.854 nan 8.270 nan 0.000 0.411 596 G N 1.819 110.667 108.800 0.080 0.000 2.491 596 G HA2 0.538 4.499 3.960 0.001 0.000 0.327 596 G HA3 0.538 4.499 3.960 0.001 0.000 0.327 596 G C -1.340 173.661 174.900 0.168 0.000 1.189 596 G CA -0.284 44.856 45.100 0.068 0.000 0.956 596 G HN 0.877 nan 8.290 nan 0.000 0.491 597 H N -1.190 117.898 119.070 0.030 0.000 3.121 597 H HA 0.167 4.724 4.556 0.001 0.000 0.337 597 H C 0.128 175.540 175.328 0.140 0.000 1.198 597 H CA -0.667 55.425 56.048 0.074 0.000 1.274 597 H CB 0.171 29.975 29.762 0.070 0.000 1.954 597 H HN 0.595 nan 8.280 nan 0.000 0.531 598 Y N 3.950 124.272 120.300 0.037 0.000 1.364 598 Y HA -0.442 4.108 4.550 0.001 0.000 0.101 598 Y C 0.225 176.084 175.900 -0.068 0.000 0.609 598 Y CA 2.752 60.851 58.100 -0.002 0.000 0.451 598 Y CB -0.841 37.648 38.460 0.049 0.000 0.537 598 Y HN 0.877 nan 8.280 nan 0.000 0.813 599 N N 0.211 119.030 118.700 0.199 0.000 3.322 599 N HA 0.254 4.995 4.740 0.001 0.000 0.290 599 N C -0.185 175.360 175.510 0.058 0.000 1.297 599 N CA 0.320 53.434 53.050 0.106 0.000 1.167 599 N CB 0.297 38.934 38.487 0.249 0.000 1.434 599 N HN 0.423 nan 8.380 nan 0.000 0.526 600 S N -2.046 113.566 115.700 -0.147 0.000 2.539 600 S HA 0.058 4.529 4.470 0.001 0.000 0.221 600 S C 1.627 176.056 174.600 -0.285 0.000 0.987 600 S CA -0.335 57.663 58.200 -0.336 0.000 0.929 600 S CB -0.043 62.809 63.200 -0.581 0.000 0.832 600 S HN 0.451 nan 8.310 nan 0.000 0.492 601 C N 2.150 121.410 119.300 -0.067 0.000 2.453 601 C HA 0.013 4.474 4.460 0.001 0.000 0.277 601 C C 2.423 177.355 174.990 -0.096 0.000 1.262 601 C CA 1.011 60.036 59.018 0.012 0.000 1.718 601 C CB -1.447 26.427 27.740 0.224 0.000 2.031 601 C HN 0.892 nan 8.230 nan 0.000 0.480 602 Y N -0.075 120.096 120.300 -0.216 0.000 2.651 602 Y HA 0.014 4.565 4.550 0.002 0.000 0.296 602 Y C 1.843 177.452 175.900 -0.485 0.000 1.150 602 Y CA 0.943 58.654 58.100 -0.648 0.000 1.348 602 Y CB -0.507 37.607 38.460 -0.577 0.000 0.983 602 Y HN 0.342 nan 8.280 nan 0.000 0.555 603 L N -0.666 119.899 121.223 -1.097 0.000 2.519 603 L HA 0.085 4.425 4.340 0.001 0.000 0.194 603 L C 1.663 178.188 176.870 -0.575 0.000 1.072 603 L CA 0.711 54.815 54.840 -1.227 0.000 0.845 603 L CB -0.047 41.180 42.059 -1.386 0.000 1.138 603 L HN -0.063 nan 8.230 nan 0.000 0.487 604 D N 0.068 120.270 120.400 -0.329 0.000 2.104 604 D HA -0.169 4.472 4.640 0.001 0.000 0.194 604 D C 2.063 178.460 176.300 0.161 0.000 0.994 604 D CA 1.709 55.685 54.000 -0.041 0.000 0.830 604 D CB -0.087 40.742 40.800 0.048 0.000 0.959 604 D HN 0.197 nan 8.370 nan 0.000 0.452 605 S N -0.623 115.178 115.700 0.167 0.000 2.603 605 S HA 0.015 4.486 4.470 0.001 0.000 0.220 605 S C 1.772 176.527 174.600 0.258 0.000 0.967 605 S CA 0.408 58.805 58.200 0.329 0.000 0.920 605 S CB 0.242 63.561 63.200 0.200 0.000 0.773 605 S HN 0.251 nan 8.310 nan 0.000 0.529 606 T N 2.426 117.060 114.554 0.132 0.000 2.866 606 T HA 0.215 4.566 4.350 0.001 0.000 0.250 606 T C 1.764 176.660 174.700 0.327 0.000 1.033 606 T CA 0.398 62.622 62.100 0.207 0.000 1.145 606 T CB -0.234 68.735 68.868 0.168 0.000 0.866 606 T HN 0.214 nan 8.240 nan 0.000 0.434 607 L N 0.330 121.718 121.223 0.274 0.000 2.012 607 L HA -0.102 4.239 4.340 0.001 0.000 0.210 607 L C 2.300 179.348 176.870 0.296 0.000 1.073 607 L CA 1.663 56.676 54.840 0.288 0.000 0.748 607 L CB -0.657 41.435 42.059 0.055 0.000 0.891 607 L HN 0.212 nan 8.230 nan 0.000 0.431 608 F N 0.140 120.121 119.950 0.053 0.000 2.091 608 F HA -0.341 4.186 4.527 0.001 0.000 0.299 608 F C 2.658 178.526 175.800 0.114 0.000 1.103 608 F CA 1.875 59.842 58.000 -0.055 0.000 1.228 608 F CB -0.410 38.355 39.000 -0.391 0.000 0.984 608 F HN 0.095 nan 8.300 nan 0.000 0.477 609 C N 0.317 119.846 119.300 0.381 0.000 2.429 609 C HA -0.163 4.298 4.460 0.001 0.000 0.277 609 C C 2.742 177.922 174.990 0.317 0.000 1.262 609 C CA 1.279 60.496 59.018 0.332 0.000 1.733 609 C CB -1.297 26.617 27.740 0.290 0.000 2.010 609 C HN 0.497 nan 8.230 nan 0.000 0.483 610 L N -1.555 119.872 121.223 0.340 0.000 2.095 610 L HA 0.019 4.360 4.340 0.001 0.000 0.204 610 L C 1.570 178.418 176.870 -0.037 0.000 1.080 610 L CA 1.460 56.447 54.840 0.244 0.000 0.759 610 L CB -0.413 41.814 42.059 0.281 0.000 0.914 610 L HN 0.216 nan 8.230 nan 0.000 0.439 611 F N -1.031 118.913 119.950 -0.010 0.000 2.639 611 F HA 0.326 4.854 4.527 0.001 0.000 0.302 611 F C 1.790 177.422 175.800 -0.280 0.000 1.097 611 F CA 0.158 58.094 58.000 -0.106 0.000 1.294 611 F CB -0.194 38.768 39.000 -0.063 0.000 1.027 611 F HN -0.102 nan 8.300 nan 0.000 0.550 612 A N -0.708 121.957 122.820 -0.260 0.000 1.901 612 A HA 0.176 4.496 4.320 0.001 0.000 0.210 612 A C 0.704 177.811 177.584 -0.795 0.000 1.208 612 A CA 0.998 52.643 52.037 -0.653 0.000 0.644 612 A CB -0.313 18.051 19.000 -1.061 0.000 0.863 612 A HN 0.224 nan 8.150 nan 0.000 0.454 613 F N -0.402 119.424 119.950 -0.207 0.000 2.677 613 F HA 0.503 5.031 4.527 0.001 0.000 0.388 613 F C 0.182 175.867 175.800 -0.193 0.000 1.400 613 F CA -0.182 57.721 58.000 -0.162 0.000 1.162 613 F CB 0.857 39.781 39.000 -0.125 0.000 1.135 613 F HN 0.031 nan 8.300 nan 0.000 0.516 614 S N 0.017 115.629 115.700 -0.146 0.000 2.546 614 S HA 0.445 4.916 4.470 0.001 0.000 0.272 614 S C 0.158 174.561 174.600 -0.328 0.000 1.140 614 S CA -0.338 57.678 58.200 -0.306 0.000 0.920 614 S CB 1.328 64.238 63.200 -0.483 0.000 1.083 614 S HN 0.151 nan 8.310 nan 0.000 0.476 615 S N 2.704 118.216 115.700 -0.313 0.000 2.562 615 S HA 0.130 4.600 4.470 0.001 0.000 0.246 615 S C 1.192 175.627 174.600 -0.275 0.000 1.056 615 S CA 0.194 58.236 58.200 -0.263 0.000 1.042 615 S CB -0.353 62.740 63.200 -0.179 0.000 0.822 615 S HN 1.009 nan 8.310 nan 0.000 0.465 616 V N -1.483 118.215 119.914 -0.360 0.000 3.380 616 V HA 0.412 4.532 4.120 0.001 0.000 0.268 616 V C 0.998 176.958 176.094 -0.223 0.000 1.168 616 V CA 0.856 62.982 62.300 -0.290 0.000 1.156 616 V CB -0.741 30.881 31.823 -0.334 0.000 0.785 616 V HN 0.608 nan 8.190 nan 0.000 0.487 617 L N -0.599 120.445 121.223 -0.299 0.000 3.510 617 L HA 0.384 4.725 4.340 0.001 0.000 0.324 617 L C 0.983 177.781 176.870 -0.121 0.000 1.307 617 L CA 0.013 54.739 54.840 -0.189 0.000 1.011 617 L CB 0.608 42.537 42.059 -0.217 0.000 1.422 617 L HN 0.089 nan 8.230 nan 0.000 0.617 618 D N -0.156 120.160 120.400 -0.140 0.000 2.219 618 D HA -0.156 4.485 4.640 0.001 0.000 0.205 618 D C 2.181 178.502 176.300 0.035 0.000 0.970 618 D CA 1.804 55.783 54.000 -0.036 0.000 0.851 618 D CB 0.293 41.050 40.800 -0.072 0.000 0.943 618 D HN 0.353 nan 8.370 nan 0.000 0.488 619 T N -2.032 112.536 114.554 0.022 0.000 2.849 619 T HA -0.147 4.203 4.350 0.001 0.000 0.270 619 T C 2.043 176.794 174.700 0.086 0.000 1.066 619 T CA 0.792 62.919 62.100 0.044 0.000 1.130 619 T CB -0.643 68.245 68.868 0.034 0.000 0.864 619 T HN -0.017 nan 8.240 nan 0.000 0.481 620 V N 1.468 121.462 119.914 0.132 0.000 2.515 620 V HA 0.007 4.127 4.120 0.001 0.000 0.250 620 V C 2.546 178.686 176.094 0.076 0.000 1.058 620 V CA 1.262 63.651 62.300 0.149 0.000 1.064 620 V CB -0.658 31.334 31.823 0.282 0.000 0.675 620 V HN 0.523 nan 8.190 nan 0.000 0.461 621 L N -1.207 120.080 121.223 0.106 0.000 2.395 621 L HA 0.008 4.349 4.340 0.001 0.000 0.218 621 L C 1.917 178.799 176.870 0.020 0.000 1.130 621 L CA 0.936 55.803 54.840 0.045 0.000 0.826 621 L CB -0.288 41.821 42.059 0.084 0.000 0.941 621 L HN 0.302 nan 8.230 nan 0.000 0.451 622 L N -2.134 119.116 121.223 0.044 0.000 2.515 622 L HA 0.181 4.522 4.340 0.001 0.000 0.202 622 L C 1.186 178.099 176.870 0.072 0.000 1.056 622 L CA -0.403 54.462 54.840 0.043 0.000 0.847 622 L CB -0.076 42.002 42.059 0.031 0.000 1.131 622 L HN -0.006 nan 8.230 nan 0.000 0.484 623 R N 2.521 123.078 120.500 0.095 0.000 2.560 623 R HA -0.064 4.277 4.340 0.001 0.000 0.296 623 R C -2.286 174.123 176.300 0.182 0.000 0.873 623 R CA -0.496 55.680 56.100 0.127 0.000 1.140 623 R CB -0.155 30.242 30.300 0.162 0.000 0.875 623 R HN -0.036 nan 8.270 nan 0.000 0.419 624 P HA 0.041 nan 4.420 nan 0.000 0.271 624 P C -0.660 176.634 177.300 -0.010 0.000 1.216 624 P CA -0.100 63.048 63.100 0.079 0.000 0.776 624 P CB 0.494 32.209 31.700 0.025 0.000 0.881 625 K N 3.468 123.840 120.400 -0.048 0.000 2.402 625 K HA 0.029 4.349 4.320 0.001 0.000 0.285 625 K C -0.174 176.273 176.600 -0.255 0.000 1.054 625 K CA 0.331 56.395 56.287 -0.371 0.000 1.001 625 K CB 0.191 32.585 32.500 -0.176 0.000 0.946 625 K HN 0.435 nan 8.250 nan 0.000 0.473 626 E N 2.567 122.578 120.200 -0.315 0.000 2.267 626 E HA 0.047 4.398 4.350 0.001 0.000 0.258 626 E C 0.832 177.336 176.600 -0.160 0.000 1.074 626 E CA -0.590 55.701 56.400 -0.182 0.000 0.915 626 E CB 0.995 30.605 29.700 -0.150 0.000 1.186 626 E HN 0.579 nan 8.360 nan 0.000 0.439 627 K N 0.511 120.851 120.400 -0.101 0.000 2.147 627 K HA -0.120 4.201 4.320 0.001 0.000 0.205 627 K C 0.988 177.543 176.600 -0.075 0.000 1.049 627 K CA 1.437 57.679 56.287 -0.075 0.000 0.936 627 K CB -0.011 32.459 32.500 -0.050 0.000 0.722 627 K HN 0.190 nan 8.250 nan 0.000 0.446 628 N N 1.247 119.897 118.700 -0.083 0.000 2.416 628 N HA -0.029 4.712 4.740 0.001 0.000 0.177 628 N C -0.289 175.178 175.510 -0.073 0.000 1.036 628 N CA 0.463 53.476 53.050 -0.063 0.000 0.901 628 N CB -0.191 38.266 38.487 -0.050 0.000 0.976 628 N HN 0.278 nan 8.380 nan 0.000 0.444 629 D N 0.972 121.287 120.400 -0.142 0.000 2.443 629 D HA -0.035 4.606 4.640 0.001 0.000 0.234 629 D C 0.900 177.173 176.300 -0.044 0.000 1.172 629 D CA 0.087 53.992 54.000 -0.159 0.000 0.878 629 D CB 1.255 41.758 40.800 -0.494 0.000 1.204 629 D HN -0.060 nan 8.370 nan 0.000 0.453 630 V N -0.068 119.872 119.914 0.044 0.000 3.319 630 V HA 0.066 4.186 4.120 0.001 0.000 0.303 630 V C 1.475 177.613 176.094 0.073 0.000 1.094 630 V CA -0.464 61.873 62.300 0.063 0.000 1.106 630 V CB 0.854 32.726 31.823 0.082 0.000 1.099 630 V HN 0.380 nan 8.190 nan 0.000 0.476 631 E N 1.751 121.981 120.200 0.051 0.000 2.153 631 E HA -0.095 4.256 4.350 0.001 0.000 0.194 631 E C 1.683 178.319 176.600 0.060 0.000 0.988 631 E CA 2.527 58.954 56.400 0.044 0.000 0.811 631 E CB -0.606 29.110 29.700 0.026 0.000 0.746 631 E HN 1.024 nan 8.360 nan 0.000 0.466 632 Y N -1.431 118.909 120.300 0.065 0.000 2.458 632 Y HA 0.195 4.746 4.550 0.001 0.000 0.256 632 Y C 1.576 177.512 175.900 0.059 0.000 1.159 632 Y CA 0.297 58.425 58.100 0.046 0.000 1.261 632 Y CB -1.109 37.361 38.460 0.017 0.000 1.119 632 Y HN 0.201 nan 8.280 nan 0.000 0.524 633 Y N 0.727 121.013 120.300 -0.023 0.000 2.132 633 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 633 Y C 2.778 178.658 175.900 -0.033 0.000 1.193 633 Y CA 2.612 60.694 58.100 -0.030 0.000 1.157 633 Y CB -0.534 37.913 38.460 -0.023 0.000 0.966 633 Y HN 0.330 nan 8.280 nan 0.000 0.511 634 S N -0.770 115.030 115.700 0.167 0.000 2.371 634 S HA -0.181 4.290 4.470 0.001 0.000 0.224 634 S C 1.902 176.486 174.600 -0.026 0.000 1.029 634 S CA 1.273 59.526 58.200 0.088 0.000 0.978 634 S CB -0.354 62.912 63.200 0.110 0.000 0.833 634 S HN 0.655 nan 8.310 nan 0.000 0.466 635 E N 0.328 120.513 120.200 -0.025 0.000 2.072 635 E HA -0.084 4.267 4.350 0.001 0.000 0.191 635 E C 1.919 178.470 176.600 -0.082 0.000 0.985 635 E CA 1.819 58.194 56.400 -0.042 0.000 0.801 635 E CB -0.369 29.317 29.700 -0.023 0.000 0.750 635 E HN 0.419 nan 8.360 nan 0.000 0.452 636 T N 0.532 115.016 114.554 -0.118 0.000 2.770 636 T HA -0.118 4.233 4.350 0.001 0.000 0.263 636 T C 1.713 176.278 174.700 -0.225 0.000 1.039 636 T CA 0.981 62.984 62.100 -0.162 0.000 1.142 636 T CB -0.224 68.534 68.868 -0.183 0.000 0.868 636 T HN 0.138 nan 8.240 nan 0.000 0.435 637 Q N 0.709 120.324 119.800 -0.309 0.000 2.181 637 Q HA -0.156 4.185 4.340 0.001 0.000 0.205 637 Q C 2.163 178.049 176.000 -0.189 0.000 0.980 637 Q CA 1.475 57.079 55.803 -0.332 0.000 0.862 637 Q CB -0.073 28.371 28.738 -0.489 0.000 0.905 637 Q HN 0.635 nan 8.270 nan 0.000 0.429 638 E N -0.433 119.683 120.200 -0.139 0.000 2.060 638 E HA -0.127 4.223 4.350 0.001 0.000 0.189 638 E C 2.130 178.679 176.600 -0.085 0.000 0.974 638 E CA 0.470 56.818 56.400 -0.087 0.000 0.808 638 E CB 0.008 29.674 29.700 -0.056 0.000 0.768 638 E HN 0.214 nan 8.360 nan 0.000 0.453 639 L N 1.022 122.192 121.223 -0.090 0.000 1.994 639 L HA -0.157 4.184 4.340 0.001 0.000 0.208 639 L C 2.289 179.094 176.870 -0.109 0.000 1.071 639 L CA 1.388 56.178 54.840 -0.083 0.000 0.745 639 L CB -0.587 41.427 42.059 -0.074 0.000 0.892 639 L HN 0.239 nan 8.230 nan 0.000 0.431 640 L N 0.055 121.190 121.223 -0.146 0.000 2.043 640 L HA -0.237 4.104 4.340 0.001 0.000 0.212 640 L C 2.742 179.500 176.870 -0.186 0.000 1.075 640 L CA 2.229 56.949 54.840 -0.199 0.000 0.752 640 L CB -0.895 41.006 42.059 -0.263 0.000 0.891 640 L HN 0.454 nan 8.230 nan 0.000 0.432 641 R N -1.865 118.553 120.500 -0.136 0.000 2.062 641 R HA -0.100 4.241 4.340 0.001 0.000 0.229 641 R C 1.824 178.078 176.300 -0.076 0.000 1.128 641 R CA 1.831 57.879 56.100 -0.087 0.000 0.960 641 R CB -0.214 30.049 30.300 -0.061 0.000 0.855 641 R HN 0.386 nan 8.270 nan 0.000 0.432 642 T N -0.092 114.418 114.554 -0.072 0.000 3.023 642 T HA 0.106 4.457 4.350 0.001 0.000 0.249 642 T C 0.592 175.260 174.700 -0.053 0.000 1.050 642 T CA 0.406 62.471 62.100 -0.057 0.000 1.088 642 T CB 0.391 69.234 68.868 -0.041 0.000 0.946 642 T HN 0.334 nan 8.240 nan 0.000 0.480 643 E N -0.030 120.135 120.200 -0.058 0.000 2.465 643 E HA 0.360 4.711 4.350 0.001 0.000 0.195 643 E C 0.551 177.115 176.600 -0.060 0.000 1.028 643 E CA 0.111 56.485 56.400 -0.043 0.000 0.899 643 E CB 0.660 30.337 29.700 -0.039 0.000 1.032 643 E HN 0.464 nan 8.360 nan 0.000 0.468 644 I N -1.826 118.692 120.570 -0.088 0.000 3.416 644 I HA -0.079 4.092 4.170 0.001 0.000 0.266 644 I C 1.621 177.663 176.117 -0.124 0.000 1.067 644 I CA 0.084 61.317 61.300 -0.111 0.000 1.560 644 I CB 0.192 38.104 38.000 -0.146 0.000 1.826 644 I HN -0.140 nan 8.210 nan 0.000 0.385 645 V N 2.450 122.278 119.914 -0.144 0.000 2.594 645 V HA -0.177 3.943 4.120 0.001 0.000 0.253 645 V C 1.949 177.980 176.094 -0.106 0.000 1.069 645 V CA 1.917 64.150 62.300 -0.111 0.000 1.082 645 V CB -1.027 30.768 31.823 -0.047 0.000 0.680 645 V HN 0.406 nan 8.190 nan 0.000 0.469 646 N N 0.202 118.834 118.700 -0.113 0.000 2.182 646 N HA -0.019 4.722 4.740 0.001 0.000 0.186 646 N C -0.444 174.935 175.510 -0.219 0.000 1.036 646 N CA 1.149 54.108 53.050 -0.151 0.000 0.850 646 N CB -1.912 36.496 38.487 -0.133 0.000 1.010 646 N HN 0.324 nan 8.380 nan 0.000 0.432 647 P HA -0.126 nan 4.420 nan 0.000 0.216 647 P C 1.719 178.980 177.300 -0.064 0.000 1.150 647 P CA 0.718 63.754 63.100 -0.107 0.000 0.843 647 P CB 0.042 31.789 31.700 0.079 0.000 0.787 648 L N -0.608 120.563 121.223 -0.087 0.000 2.012 648 L HA -0.168 4.172 4.340 0.001 0.000 0.210 648 L C 2.369 179.147 176.870 -0.154 0.000 1.073 648 L CA 1.988 56.766 54.840 -0.103 0.000 0.748 648 L CB -0.800 41.171 42.059 -0.148 0.000 0.891 648 L HN -0.179 nan 8.230 nan 0.000 0.431 649 R N -0.926 119.453 120.500 -0.201 0.000 2.066 649 R HA 0.044 4.384 4.340 0.001 0.000 0.224 649 R C 2.204 178.379 176.300 -0.209 0.000 1.122 649 R CA 1.557 57.516 56.100 -0.236 0.000 0.974 649 R CB -0.336 29.831 30.300 -0.221 0.000 0.871 649 R HN 0.389 nan 8.270 nan 0.000 0.435 650 I N -0.459 119.942 120.570 -0.282 0.000 2.072 650 I HA -0.285 3.885 4.170 0.001 0.000 0.235 650 I C 1.788 177.805 176.117 -0.166 0.000 1.058 650 I CA 1.557 62.649 61.300 -0.348 0.000 1.320 650 I CB -0.542 36.990 38.000 -0.781 0.000 1.047 650 I HN 0.092 nan 8.210 nan 0.000 0.397 651 Y N 0.749 121.051 120.300 0.002 0.000 2.397 651 Y HA 0.257 4.808 4.550 0.001 0.000 0.292 651 Y C 2.036 177.971 175.900 0.058 0.000 1.115 651 Y CA 0.207 58.328 58.100 0.034 0.000 1.208 651 Y CB -0.737 37.758 38.460 0.059 0.000 1.046 651 Y HN 0.386 nan 8.280 nan 0.000 0.552 652 G N -1.296 107.614 108.800 0.183 0.000 2.134 652 G HA2 -0.272 3.689 3.960 0.001 0.000 0.209 652 G HA3 -0.272 3.689 3.960 0.001 0.000 0.209 652 G C -0.387 174.665 174.900 0.253 0.000 0.993 652 G CA 0.093 45.287 45.100 0.156 0.000 0.669 652 G HN 0.421 nan 8.290 nan 0.000 0.519 653 Y N -0.624 119.742 120.300 0.110 0.000 2.521 653 Y HA 0.547 5.097 4.550 0.001 0.000 0.332 653 Y C -0.888 175.069 175.900 0.094 0.000 1.121 653 Y CA -0.899 57.262 58.100 0.102 0.000 1.037 653 Y CB 1.880 40.397 38.460 0.095 0.000 1.330 653 Y HN 0.465 nan 8.280 nan 0.000 0.452 654 V N 4.028 123.520 119.914 -0.703 0.000 2.823 654 V HA 0.470 4.590 4.120 0.001 0.000 0.312 654 V C -0.726 174.941 176.094 -0.711 0.000 1.072 654 V CA -1.167 60.857 62.300 -0.460 0.000 0.937 654 V CB 1.575 33.254 31.823 -0.239 0.000 1.013 654 V HN 0.987 nan 8.190 nan 0.000 0.430 655 C N 3.034 122.193 119.300 -0.235 0.000 2.330 655 C HA 0.705 5.166 4.460 0.001 0.000 0.344 655 C C 1.927 176.881 174.990 -0.060 0.000 1.273 655 C CA 0.221 59.200 59.018 -0.065 0.000 1.879 655 C CB 0.481 28.289 27.740 0.113 0.000 2.376 655 C HN 1.171 nan 8.230 nan 0.000 0.534 656 A N 4.289 127.093 122.820 -0.027 0.000 1.958 656 A HA -0.165 4.156 4.320 0.001 0.000 0.221 656 A C 2.140 179.635 177.584 -0.148 0.000 1.178 656 A CA 2.843 54.856 52.037 -0.041 0.000 0.642 656 A CB -1.267 17.737 19.000 0.006 0.000 0.816 656 A HN 0.994 nan 8.150 nan 0.000 0.453 657 T N -0.418 114.077 114.554 -0.098 0.000 2.649 657 T HA -0.216 4.135 4.350 0.001 0.000 0.268 657 T C 1.897 176.541 174.700 -0.092 0.000 1.036 657 T CA 2.199 64.241 62.100 -0.096 0.000 1.157 657 T CB -0.245 68.601 68.868 -0.038 0.000 0.861 657 T HN 0.464 nan 8.240 nan 0.000 0.445 658 K N 0.255 120.616 120.400 -0.066 0.000 2.365 658 K HA 0.182 4.502 4.320 0.001 0.000 0.199 658 K C 1.653 178.222 176.600 -0.052 0.000 1.045 658 K CA 0.521 56.776 56.287 -0.054 0.000 0.962 658 K CB -0.178 32.294 32.500 -0.047 0.000 0.759 658 K HN 0.365 nan 8.250 nan 0.000 0.469 659 I N -0.707 119.830 120.570 -0.055 0.000 3.228 659 I HA 0.011 4.182 4.170 0.001 0.000 0.279 659 I C 1.591 177.725 176.117 0.029 0.000 1.221 659 I CA 0.531 61.838 61.300 0.012 0.000 1.458 659 I CB -0.044 38.018 38.000 0.103 0.000 1.105 659 I HN 0.009 nan 8.210 nan 0.000 0.445 660 M N 0.032 119.549 119.600 -0.138 0.000 2.132 660 M HA -0.145 4.335 4.480 0.001 0.000 0.263 660 M C 2.175 178.459 176.300 -0.027 0.000 1.065 660 M CA 1.677 56.916 55.300 -0.101 0.000 1.122 660 M CB -0.388 32.087 32.600 -0.207 0.000 1.365 660 M HN -0.038 nan 8.290 nan 0.000 0.411 661 K N 0.321 120.695 120.400 -0.044 0.000 2.015 661 K HA -0.242 4.079 4.320 0.001 0.000 0.216 661 K C 1.910 178.506 176.600 -0.007 0.000 1.052 661 K CA 1.663 57.935 56.287 -0.026 0.000 0.937 661 K CB -0.575 31.904 32.500 -0.034 0.000 0.719 661 K HN 0.142 nan 8.250 nan 0.000 0.446 662 L N 1.357 122.580 121.223 0.000 0.000 2.017 662 L HA -0.146 4.195 4.340 0.001 0.000 0.208 662 L C 2.208 179.115 176.870 0.062 0.000 1.073 662 L CA 1.645 56.498 54.840 0.021 0.000 0.745 662 L CB -0.455 41.621 42.059 0.029 0.000 0.894 662 L HN 0.072 nan 8.230 nan 0.000 0.432 663 R N -0.615 119.933 120.500 0.081 0.000 2.117 663 R HA -0.169 4.171 4.340 0.001 0.000 0.243 663 R C 2.067 178.422 176.300 0.090 0.000 1.143 663 R CA 1.317 57.486 56.100 0.115 0.000 0.968 663 R CB -0.041 30.350 30.300 0.152 0.000 0.863 663 R HN 0.282 nan 8.270 nan 0.000 0.444 664 K N 0.246 120.680 120.400 0.056 0.000 2.211 664 K HA -0.089 4.232 4.320 0.001 0.000 0.203 664 K C 1.942 178.561 176.600 0.033 0.000 1.050 664 K CA 1.003 57.313 56.287 0.038 0.000 0.945 664 K CB -0.091 32.419 32.500 0.017 0.000 0.732 664 K HN 0.336 nan 8.250 nan 0.000 0.451 665 I N 0.187 120.775 120.570 0.030 0.000 2.277 665 I HA -0.216 3.955 4.170 0.001 0.000 0.243 665 I C 1.846 177.986 176.117 0.038 0.000 1.094 665 I CA 0.461 61.773 61.300 0.021 0.000 1.393 665 I CB -0.250 37.749 38.000 -0.002 0.000 1.078 665 I HN -0.051 nan 8.210 nan 0.000 0.417 666 L N 1.422 122.686 121.223 0.068 0.000 2.081 666 L HA -0.241 4.100 4.340 0.001 0.000 0.212 666 L C 2.921 179.846 176.870 0.092 0.000 1.080 666 L CA 2.471 57.372 54.840 0.102 0.000 0.754 666 L CB -1.575 40.597 42.059 0.188 0.000 0.893 666 L HN 0.373 nan 8.230 nan 0.000 0.433 667 E N 0.108 120.357 120.200 0.081 0.000 1.998 667 E HA -0.253 4.097 4.350 0.001 0.000 0.196 667 E C 2.441 179.066 176.600 0.042 0.000 1.003 667 E CA 2.111 58.549 56.400 0.063 0.000 0.829 667 E CB -1.157 28.576 29.700 0.054 0.000 0.777 667 E HN 0.470 nan 8.360 nan 0.000 0.460 668 K N 0.359 120.777 120.400 0.032 0.000 2.173 668 K HA -0.039 4.282 4.320 0.001 0.000 0.207 668 K C 2.531 179.141 176.600 0.017 0.000 1.046 668 K CA 1.765 58.064 56.287 0.020 0.000 0.929 668 K CB -1.319 31.190 32.500 0.015 0.000 0.720 668 K HN 0.349 nan 8.250 nan 0.000 0.453 669 V N 1.116 121.043 119.914 0.022 0.000 2.323 669 V HA -0.168 3.953 4.120 0.001 0.000 0.244 669 V C 2.407 178.506 176.094 0.008 0.000 1.041 669 V CA 1.496 63.805 62.300 0.015 0.000 1.025 669 V CB -0.146 31.691 31.823 0.024 0.000 0.656 669 V HN 0.693 nan 8.190 nan 0.000 0.451 670 E N 0.677 120.893 120.200 0.027 0.000 2.501 670 E HA -0.110 4.241 4.350 0.001 0.000 0.203 670 E C 1.046 177.651 176.600 0.009 0.000 1.072 670 E CA 0.607 57.022 56.400 0.025 0.000 0.885 670 E CB -0.202 29.526 29.700 0.047 0.000 0.813 670 E HN 0.595 nan 8.360 nan 0.000 0.556 681 D N 0.207 120.415 120.400 -0.321 0.000 2.523 681 D HA 0.403 5.043 4.640 0.001 0.000 0.236 681 D C -2.252 174.113 176.300 0.109 0.000 1.094 681 D CA -1.866 52.056 54.000 -0.130 0.000 0.942 681 D CB 2.169 42.998 40.800 0.048 0.000 1.447 681 D HN -0.090 nan 8.370 nan 0.000 0.479 682 P HA -0.197 nan 4.420 nan 0.000 0.217 682 P C 0.573 178.069 177.300 0.326 0.000 1.158 682 P CA 1.679 64.921 63.100 0.237 0.000 0.887 682 P CB 0.442 32.236 31.700 0.157 0.000 0.792 683 E N -0.491 119.818 120.200 0.181 0.000 2.007 683 E HA -0.214 4.137 4.350 0.001 0.000 0.194 683 E C 2.053 178.789 176.600 0.227 0.000 0.999 683 E CA 1.023 57.477 56.400 0.090 0.000 0.811 683 E CB -1.146 28.420 29.700 -0.224 0.000 0.762 683 E HN 0.212 nan 8.360 nan 0.000 0.450 684 E N 0.241 120.546 120.200 0.174 0.000 2.172 684 E HA -0.276 4.074 4.350 0.001 0.000 0.213 684 E C 1.889 178.657 176.600 0.280 0.000 1.051 684 E CA 1.454 57.965 56.400 0.186 0.000 0.860 684 E CB -0.349 29.422 29.700 0.120 0.000 0.755 684 E HN 0.299 nan 8.360 nan 0.000 0.462 685 F N 1.063 121.147 119.950 0.222 0.000 2.084 685 F HA -0.144 4.383 4.527 0.001 0.000 0.296 685 F C 2.415 178.390 175.800 0.292 0.000 1.111 685 F CA 1.293 59.452 58.000 0.266 0.000 1.224 685 F CB -0.617 38.565 39.000 0.304 0.000 0.991 685 F HN -0.020 nan 8.300 nan 0.000 0.471 686 L N 0.304 121.696 121.223 0.280 0.000 2.089 686 L HA -0.304 4.037 4.340 0.001 0.000 0.213 686 L C 1.327 178.274 176.870 0.129 0.000 1.079 686 L CA 1.866 56.850 54.840 0.240 0.000 0.758 686 L CB -0.920 41.313 42.059 0.290 0.000 0.891 686 L HN 0.287 nan 8.230 nan 0.000 0.433 687 N N -1.126 117.610 118.700 0.061 0.000 2.236 687 N HA 0.081 4.822 4.740 0.001 0.000 0.196 687 N C 1.531 177.058 175.510 0.028 0.000 1.114 687 N CA 0.227 53.231 53.050 -0.077 0.000 0.859 687 N CB 0.650 39.053 38.487 -0.140 0.000 0.982 687 N HN 0.324 nan 8.380 nan 0.000 0.493 688 I N -0.470 120.128 120.570 0.048 0.000 2.494 688 I HA -0.026 4.145 4.170 0.001 0.000 0.250 688 I C 1.567 177.671 176.117 -0.021 0.000 1.112 688 I CA 0.489 61.835 61.300 0.076 0.000 1.438 688 I CB 0.287 38.340 38.000 0.089 0.000 1.111 688 I HN -0.022 nan 8.210 nan 0.000 0.431 689 L N 0.576 121.676 121.223 -0.205 0.000 2.004 689 L HA -0.027 4.314 4.340 0.001 0.000 0.205 689 L C 1.853 178.525 176.870 -0.330 0.000 1.089 689 L CA 1.977 56.573 54.840 -0.408 0.000 0.756 689 L CB -0.835 40.697 42.059 -0.878 0.000 0.900 689 L HN 0.114 nan 8.230 nan 0.000 0.440 690 F N -1.301 118.538 119.950 -0.184 0.000 2.641 690 F HA -0.072 4.456 4.527 0.001 0.000 0.298 690 F C 2.073 177.823 175.800 -0.084 0.000 1.146 690 F CA 1.240 59.183 58.000 -0.095 0.000 1.464 690 F CB -0.555 38.407 39.000 -0.063 0.000 1.101 690 F HN 0.381 nan 8.300 nan 0.000 0.585 691 H N -1.925 117.090 119.070 -0.092 0.000 2.570 691 H HA 0.168 4.725 4.556 0.001 0.000 0.268 691 H C 1.845 177.144 175.328 -0.048 0.000 1.175 691 H CA 0.699 56.666 56.048 -0.134 0.000 1.686 691 H CB -0.353 29.200 29.762 -0.348 0.000 1.456 691 H HN 0.045 nan 8.280 nan 0.000 0.592 692 H N -0.547 118.660 119.070 0.229 0.000 2.545 692 H HA 0.039 4.595 4.556 0.001 0.000 0.282 692 H C 1.439 176.801 175.328 0.056 0.000 1.020 692 H CA 1.348 57.491 56.048 0.158 0.000 1.243 692 H CB 0.389 30.255 29.762 0.174 0.000 1.377 692 H HN 0.304 nan 8.280 nan 0.000 0.581 693 I N -0.960 119.685 120.570 0.125 0.000 3.565 693 I HA -0.047 4.123 4.170 0.001 0.000 0.287 693 I C 0.983 177.145 176.117 0.075 0.000 1.193 693 I CA 0.454 61.791 61.300 0.063 0.000 1.402 693 I CB 0.597 38.578 38.000 -0.033 0.000 1.284 693 I HN 0.150 nan 8.210 nan 0.000 0.454 694 L N 0.491 121.723 121.223 0.015 0.000 2.728 694 L HA 0.272 4.613 4.340 0.001 0.000 0.238 694 L C 0.087 177.075 176.870 0.196 0.000 1.143 694 L CA -0.063 54.808 54.840 0.052 0.000 0.937 694 L CB 0.098 42.061 42.059 -0.160 0.000 1.225 694 L HN 0.168 nan 8.230 nan 0.000 0.507 695 R N 1.036 121.599 120.500 0.105 0.000 2.955 695 R HA -0.149 4.191 4.340 0.001 0.000 0.239 695 R C -0.495 175.860 176.300 0.093 0.000 0.848 695 R CA 0.052 56.175 56.100 0.038 0.000 0.586 695 R CB -1.771 28.546 30.300 0.027 0.000 1.098 695 R HN 0.067 nan 8.270 nan 0.000 0.499 696 V N 1.667 121.670 119.914 0.148 0.000 2.607 696 V HA 0.057 4.178 4.120 0.001 0.000 0.289 696 V C 0.741 176.931 176.094 0.159 0.000 1.053 696 V CA -0.604 61.818 62.300 0.204 0.000 0.996 696 V CB 1.569 33.601 31.823 0.348 0.000 0.995 696 V HN 0.309 nan 8.190 nan 0.000 0.476 697 E N 5.319 125.563 120.200 0.073 0.000 2.568 697 E HA 0.075 4.426 4.350 0.001 0.000 0.262 697 E C -2.438 174.092 176.600 -0.118 0.000 0.961 697 E CA -1.094 55.299 56.400 -0.012 0.000 0.945 697 E CB -0.605 29.080 29.700 -0.024 0.000 0.924 697 E HN 0.451 nan 8.360 nan 0.000 0.467 698 P HA -0.124 nan 4.420 nan 0.000 0.259 698 P C 0.361 177.385 177.300 -0.460 0.000 1.163 698 P CA 0.488 63.252 63.100 -0.561 0.000 0.760 698 P CB 0.418 31.939 31.700 -0.297 0.000 0.762 699 L N 2.470 123.315 121.223 -0.629 0.000 2.056 699 L HA -0.057 4.284 4.340 0.001 0.000 0.207 699 L C 1.019 177.781 176.870 -0.180 0.000 1.078 699 L CA 1.322 55.994 54.840 -0.280 0.000 0.749 699 L CB -0.345 41.607 42.059 -0.178 0.000 0.901 699 L HN 0.338 nan 8.230 nan 0.000 0.433 700 L N -0.308 120.817 121.223 -0.163 0.000 2.342 700 L HA 0.404 4.745 4.340 0.001 0.000 0.271 700 L C -0.469 176.419 176.870 0.030 0.000 1.008 700 L CA -0.598 54.236 54.840 -0.010 0.000 0.818 700 L CB 1.855 44.005 42.059 0.151 0.000 1.296 700 L HN -0.082 nan 8.230 nan 0.000 0.427 701 K N 4.404 124.881 120.400 0.128 0.000 2.507 701 K HA 0.588 4.909 4.320 0.001 0.000 0.253 701 K C -1.249 175.477 176.600 0.211 0.000 0.969 701 K CA -0.344 56.012 56.287 0.115 0.000 0.908 701 K CB 2.030 34.561 32.500 0.051 0.000 1.127 701 K HN 0.454 nan 8.250 nan 0.000 0.437 702 I N 3.371 124.008 120.570 0.112 0.000 2.410 702 I HA 0.295 4.465 4.170 0.001 0.000 0.286 702 I C -0.155 175.927 176.117 -0.058 0.000 1.009 702 I CA -0.769 60.539 61.300 0.014 0.000 1.111 702 I CB 1.534 39.516 38.000 -0.030 0.000 1.262 702 I HN 0.415 nan 8.210 nan 0.000 0.443 703 R N 5.065 125.507 120.500 -0.097 0.000 2.387 703 R HA 0.648 4.989 4.340 0.001 0.000 0.314 703 R C -0.792 175.401 176.300 -0.177 0.000 0.958 703 R CA -0.452 55.586 56.100 -0.103 0.000 0.846 703 R CB 1.538 31.802 30.300 -0.061 0.000 1.147 703 R HN 0.642 nan 8.270 nan 0.000 0.447 704 S N 3.044 118.647 115.700 -0.160 0.000 2.499 704 S HA 0.512 4.983 4.470 0.001 0.000 0.279 704 S C 0.458 174.981 174.600 -0.128 0.000 1.219 704 S CA -0.224 57.866 58.200 -0.185 0.000 1.062 704 S CB 1.598 64.700 63.200 -0.163 0.000 0.978 704 S HN 1.296 nan 8.310 nan 0.000 0.489 705 A N 2.368 125.110 122.820 -0.130 0.000 2.203 705 A HA 0.128 4.449 4.320 0.001 0.000 0.279 705 A C 1.497 179.040 177.584 -0.068 0.000 1.396 705 A CA 0.637 52.619 52.037 -0.091 0.000 0.747 705 A CB -2.141 16.810 19.000 -0.082 0.000 1.151 705 A HN 2.784 nan 8.150 nan 0.000 0.345 706 G N -0.510 108.252 108.800 -0.063 0.000 2.439 706 G HA2 -0.306 3.654 3.960 0.001 0.000 0.305 706 G HA3 -0.306 3.654 3.960 0.001 0.000 0.305 706 G C 0.406 175.282 174.900 -0.039 0.000 0.966 706 G CA 1.288 46.361 45.100 -0.045 0.000 0.890 706 G HN 1.132 nan 8.290 nan 0.000 0.513 707 Q N -0.389 119.383 119.800 -0.046 0.000 2.315 707 Q HA 0.639 4.979 4.340 0.001 0.000 0.166 707 Q C 0.931 176.914 176.000 -0.029 0.000 1.056 707 Q CA 0.368 56.150 55.803 -0.036 0.000 1.061 707 Q CB 0.094 28.808 28.738 -0.040 0.000 1.981 707 Q HN 0.627 nan 8.270 nan 0.000 0.530 708 K N 0.528 120.915 120.400 -0.022 0.000 2.174 708 K HA 0.454 4.775 4.320 0.001 0.000 0.275 708 K C 0.220 176.810 176.600 -0.016 0.000 1.015 708 K CA -0.394 55.884 56.287 -0.015 0.000 0.933 708 K CB -0.079 32.417 32.500 -0.007 0.000 1.025 708 K HN 0.450 nan 8.250 nan 0.000 0.463 709 V N -0.852 119.055 119.914 -0.012 0.000 2.673 709 V HA 0.544 4.665 4.120 0.001 0.000 0.303 709 V C 0.480 176.573 176.094 -0.000 0.000 1.046 709 V CA -0.194 62.101 62.300 -0.008 0.000 1.126 709 V CB -0.215 31.608 31.823 0.000 0.000 0.934 709 V HN 1.083 nan 8.190 nan 0.000 0.487 710 Q N 1.836 121.638 119.800 0.003 0.000 2.256 710 Q HA 0.520 4.861 4.340 0.001 0.000 0.257 710 Q C -0.637 175.374 176.000 0.018 0.000 0.936 710 Q CA -0.680 55.133 55.803 0.017 0.000 0.903 710 Q CB 1.141 29.895 28.738 0.026 0.000 1.263 710 Q HN 0.952 nan 8.270 nan 0.000 0.440 711 D N 0.779 121.185 120.400 0.010 0.000 2.232 711 D HA 0.637 5.278 4.640 0.001 0.000 0.242 711 D C -0.070 176.202 176.300 -0.047 0.000 1.093 711 D CA 0.052 54.030 54.000 -0.037 0.000 0.845 711 D CB 1.050 41.834 40.800 -0.028 0.000 1.124 711 D HN 0.954 nan 8.370 nan 0.000 0.467 712 C N 0.256 119.458 119.300 -0.164 0.000 3.307 712 C HA 0.394 4.854 4.460 0.001 0.000 0.333 712 C C -0.183 174.566 174.990 -0.402 0.000 1.291 712 C CA -0.920 57.996 59.018 -0.170 0.000 1.273 712 C CB 0.011 27.752 27.740 0.002 0.000 1.580 712 C HN 0.659 nan 8.230 nan 0.000 0.481 713 Y N 0.522 120.482 120.300 -0.567 0.000 2.458 713 Y HA 0.472 5.022 4.550 0.001 0.000 0.254 713 Y C 0.635 176.367 175.900 -0.280 0.000 1.120 713 Y CA -0.229 57.596 58.100 -0.458 0.000 1.282 713 Y CB -0.000 38.160 38.460 -0.500 0.000 1.109 713 Y HN 0.723 nan 8.280 nan 0.000 0.526 714 F N -3.128 116.981 119.950 0.265 0.000 2.685 714 F HA 0.575 5.103 4.527 0.001 0.000 0.315 714 F C -1.588 174.380 175.800 0.280 0.000 1.126 714 F CA -2.823 55.311 58.000 0.223 0.000 0.950 714 F CB 0.966 40.060 39.000 0.155 0.000 1.360 714 F HN -0.289 nan 8.300 nan 0.000 0.469 715 Y N 1.356 121.892 120.300 0.393 0.000 2.391 715 Y HA 0.588 5.139 4.550 0.001 0.000 0.341 715 Y C -0.869 175.114 175.900 0.138 0.000 0.965 715 Y CA -1.056 57.208 58.100 0.275 0.000 1.067 715 Y CB 1.866 40.472 38.460 0.243 0.000 1.199 715 Y HN 0.787 nan 8.280 nan 0.000 0.450 716 Q N 6.275 125.715 119.800 -0.600 0.000 2.274 716 Q HA 0.516 4.857 4.340 0.001 0.000 0.256 716 Q C -1.128 174.228 176.000 -1.074 0.000 0.927 716 Q CA -0.397 54.993 55.803 -0.689 0.000 0.939 716 Q CB 0.495 28.941 28.738 -0.486 0.000 1.201 716 Q HN 0.662 nan 8.270 nan 0.000 0.426 717 I N 0.640 120.775 120.570 -0.726 0.000 2.498 717 I HA 0.646 4.817 4.170 0.001 0.000 0.301 717 I C -0.734 175.028 176.117 -0.591 0.000 0.984 717 I CA -0.888 60.151 61.300 -0.435 0.000 1.204 717 I CB 1.041 39.017 38.000 -0.040 0.000 1.362 717 I HN 0.449 nan 8.210 nan 0.000 0.471 729 T N -1.272 113.353 114.554 0.119 0.000 2.849 729 T HA 0.364 4.715 4.350 0.001 0.000 0.284 729 T C 1.358 176.152 174.700 0.158 0.000 1.004 729 T CA -0.824 61.395 62.100 0.198 0.000 1.021 729 T CB 0.575 69.559 68.868 0.193 0.000 1.013 729 T HN 0.255 nan 8.240 nan 0.000 0.527 730 I N 0.564 121.240 120.570 0.177 0.000 2.286 730 I HA -0.124 4.047 4.170 0.001 0.000 0.248 730 I C 2.614 178.795 176.117 0.107 0.000 1.115 730 I CA 1.390 62.779 61.300 0.149 0.000 1.392 730 I CB -1.410 36.713 38.000 0.206 0.000 1.065 730 I HN 0.777 nan 8.210 nan 0.000 0.418 731 Q N 1.506 121.367 119.800 0.102 0.000 1.956 731 Q HA -0.239 4.101 4.340 0.001 0.000 0.208 731 Q C 2.249 178.305 176.000 0.093 0.000 0.998 731 Q CA 2.061 57.900 55.803 0.060 0.000 0.855 731 Q CB -0.400 28.381 28.738 0.072 0.000 0.928 731 Q HN 0.465 nan 8.270 nan 0.000 0.418 732 Q N -0.460 119.408 119.800 0.114 0.000 2.112 732 Q HA -0.172 4.168 4.340 0.001 0.000 0.206 732 Q C 2.189 178.307 176.000 0.198 0.000 0.987 732 Q CA 1.660 57.548 55.803 0.143 0.000 0.858 732 Q CB -0.250 28.548 28.738 0.100 0.000 0.905 732 Q HN 0.429 nan 8.270 nan 0.000 0.420 733 L N -0.100 121.224 121.223 0.167 0.000 2.275 733 L HA -0.170 4.171 4.340 0.001 0.000 0.215 733 L C 2.166 179.228 176.870 0.320 0.000 1.119 733 L CA 0.257 55.226 54.840 0.215 0.000 0.790 733 L CB -0.219 41.927 42.059 0.145 0.000 0.919 733 L HN 0.215 nan 8.230 nan 0.000 0.443 734 L N -0.369 120.982 121.223 0.213 0.000 2.130 734 L HA -0.055 4.286 4.340 0.001 0.000 0.200 734 L C 2.380 179.318 176.870 0.114 0.000 1.075 734 L CA 1.480 56.404 54.840 0.140 0.000 0.768 734 L CB -0.384 41.657 42.059 -0.029 0.000 0.933 734 L HN 0.119 nan 8.230 nan 0.000 0.451 735 E N -0.687 119.574 120.200 0.103 0.000 2.108 735 E HA -0.336 4.015 4.350 0.001 0.000 0.203 735 E C 1.787 178.467 176.600 0.134 0.000 1.022 735 E CA 2.040 58.497 56.400 0.095 0.000 0.823 735 E CB -0.545 29.252 29.700 0.162 0.000 0.744 735 E HN 0.673 nan 8.360 nan 0.000 0.456 736 W N 1.628 122.992 121.300 0.107 0.000 2.282 736 W HA -0.225 4.435 4.660 0.000 0.000 0.325 736 W C 2.332 178.949 176.519 0.162 0.000 1.211 736 W CA 1.919 59.349 57.345 0.142 0.000 1.209 736 W CB -0.755 28.833 29.460 0.213 0.000 1.185 736 W HN 0.003 nan 8.180 nan 0.000 0.454 737 S N 0.952 116.924 115.700 0.453 0.000 2.409 737 S HA -0.306 4.164 4.470 0.001 0.000 0.237 737 S C 1.703 176.472 174.600 0.283 0.000 1.060 737 S CA 2.164 60.614 58.200 0.417 0.000 1.052 737 S CB -1.156 62.437 63.200 0.654 0.000 0.871 737 S HN 0.369 nan 8.310 nan 0.000 0.465 738 F N 0.877 120.819 119.950 -0.014 0.000 2.098 738 F HA 0.043 4.571 4.527 0.002 0.000 0.294 738 F C 2.185 177.848 175.800 -0.227 0.000 1.107 738 F CA 0.966 58.866 58.000 -0.166 0.000 1.234 738 F CB -0.080 38.758 39.000 -0.269 0.000 1.002 738 F HN 0.122 nan 8.300 nan 0.000 0.472 739 I N 0.284 120.771 120.570 -0.138 0.000 2.756 739 I HA -0.305 3.866 4.170 0.001 0.000 0.262 739 I C 2.062 177.949 176.117 -0.383 0.000 1.225 739 I CA 1.097 62.207 61.300 -0.318 0.000 1.472 739 I CB -0.524 37.174 38.000 -0.505 0.000 1.094 739 I HN 0.309 nan 8.210 nan 0.000 0.454 740 N N -0.026 118.413 118.700 -0.434 0.000 2.106 740 N HA -0.208 4.532 4.740 0.001 0.000 0.188 740 N C 1.652 177.014 175.510 -0.246 0.000 1.029 740 N CA 1.522 54.319 53.050 -0.422 0.000 0.848 740 N CB 0.072 38.304 38.487 -0.425 0.000 1.007 740 N HN 0.204 nan 8.380 nan 0.000 0.423 741 S N 0.606 116.188 115.700 -0.196 0.000 2.597 741 S HA 0.036 4.506 4.470 0.001 0.000 0.224 741 S C 0.102 174.578 174.600 -0.206 0.000 0.955 741 S CA -0.332 57.769 58.200 -0.163 0.000 0.933 741 S CB -0.609 62.526 63.200 -0.108 0.000 0.788 741 S HN 0.459 nan 8.310 nan 0.000 0.488 742 N N 1.278 119.834 118.700 -0.240 0.000 2.696 742 N HA -0.154 4.587 4.740 0.001 0.000 0.256 742 N C -1.189 174.111 175.510 -0.350 0.000 1.031 742 N CA 0.319 53.219 53.050 -0.250 0.000 0.730 742 N CB -1.801 36.582 38.487 -0.173 0.000 0.894 742 N HN 0.313 nan 8.380 nan 0.000 0.544 743 L N 0.951 121.824 121.223 -0.585 0.000 2.399 743 L HA 0.558 4.899 4.340 0.001 0.000 0.266 743 L C 0.707 177.016 176.870 -0.935 0.000 1.114 743 L CA 0.294 54.549 54.840 -0.975 0.000 0.804 743 L CB 1.130 42.091 42.059 -1.829 0.000 1.146 743 L HN 0.144 nan 8.230 nan 0.000 0.451 744 K N 1.900 121.874 120.400 -0.710 0.000 2.527 744 K HA 0.399 4.719 4.320 0.001 0.000 0.260 744 K C -1.277 175.223 176.600 -0.168 0.000 0.937 744 K CA -0.394 55.707 56.287 -0.310 0.000 0.826 744 K CB 1.707 34.131 32.500 -0.127 0.000 1.359 744 K HN 0.227 nan 8.250 nan 0.000 0.434 745 F N 1.533 121.584 119.950 0.169 0.000 2.445 745 F HA 0.124 4.652 4.527 0.002 0.000 0.359 745 F C 1.639 177.454 175.800 0.025 0.000 1.101 745 F CA -0.249 57.811 58.000 0.100 0.000 1.177 745 F CB 1.267 40.319 39.000 0.087 0.000 1.110 745 F HN 0.754 nan 8.300 nan 0.000 0.522 746 A N 3.647 126.589 122.820 0.204 0.000 1.828 746 A HA -0.119 4.201 4.320 0.001 0.000 0.215 746 A C 0.749 178.377 177.584 0.073 0.000 1.203 746 A CA 1.121 53.215 52.037 0.095 0.000 0.614 746 A CB -0.440 18.594 19.000 0.056 0.000 0.844 746 A HN 0.768 nan 8.150 nan 0.000 0.445 747 E N -0.691 119.539 120.200 0.050 0.000 2.207 747 E HA 0.635 4.985 4.350 0.001 0.000 0.270 747 E C -0.527 176.035 176.600 -0.063 0.000 0.927 747 E CA -0.664 55.733 56.400 -0.005 0.000 0.799 747 E CB 1.583 31.267 29.700 -0.027 0.000 1.172 747 E HN 0.360 nan 8.360 nan 0.000 0.404 748 A N 4.344 127.105 122.820 -0.098 0.000 2.515 748 A HA 0.229 4.550 4.320 0.001 0.000 0.263 748 A C -1.689 175.756 177.584 -0.230 0.000 1.096 748 A CA -0.953 50.966 52.037 -0.197 0.000 0.769 748 A CB -0.630 18.288 19.000 -0.137 0.000 1.040 748 A HN 0.589 nan 8.150 nan 0.000 0.505 749 P HA 0.165 nan 4.420 nan 0.000 0.271 749 P C 0.332 177.521 177.300 -0.185 0.000 1.244 749 P CA -0.186 62.745 63.100 -0.281 0.000 0.793 749 P CB 0.880 32.338 31.700 -0.404 0.000 0.984 750 S N -1.271 114.352 115.700 -0.129 0.000 2.506 750 S HA 0.107 4.578 4.470 0.001 0.000 0.219 750 S C 0.724 175.289 174.600 -0.057 0.000 1.031 750 S CA -0.063 58.080 58.200 -0.095 0.000 0.911 750 S CB -0.027 63.117 63.200 -0.093 0.000 0.812 750 S HN 0.696 nan 8.310 nan 0.000 0.497 751 C N 2.682 121.963 119.300 -0.032 0.000 2.660 751 C HA 0.684 5.145 4.460 0.001 0.000 0.336 751 C C -1.140 173.903 174.990 0.087 0.000 1.058 751 C CA -0.990 58.066 59.018 0.063 0.000 1.368 751 C CB -0.480 27.285 27.740 0.043 0.000 1.884 751 C HN 0.386 nan 8.230 nan 0.000 0.454 752 L N 7.642 128.956 121.223 0.152 0.000 2.259 752 L HA 0.616 4.957 4.340 0.001 0.000 0.288 752 L C -0.339 176.691 176.870 0.266 0.000 1.051 752 L CA -0.066 54.875 54.840 0.168 0.000 0.824 752 L CB 0.523 42.646 42.059 0.106 0.000 1.206 752 L HN 0.629 nan 8.230 nan 0.000 0.429 753 I N 6.943 127.665 120.570 0.253 0.000 2.307 753 I HA 0.269 4.440 4.170 0.001 0.000 0.287 753 I C -0.154 176.136 176.117 0.288 0.000 1.054 753 I CA -0.303 61.151 61.300 0.255 0.000 1.218 753 I CB 0.431 38.596 38.000 0.274 0.000 1.398 753 I HN 0.461 nan 8.210 nan 0.000 0.475 754 I N 6.019 126.739 120.570 0.249 0.000 2.352 754 I HA 0.181 4.352 4.170 0.001 0.000 0.290 754 I C 0.280 176.429 176.117 0.053 0.000 1.036 754 I CA -0.513 60.917 61.300 0.216 0.000 1.336 754 I CB 0.400 38.550 38.000 0.251 0.000 1.407 754 I HN 0.531 nan 8.210 nan 0.000 0.497 755 Q N 5.370 125.144 119.800 -0.043 0.000 2.296 755 Q HA 0.246 4.587 4.340 0.001 0.000 0.263 755 Q C -0.310 175.544 176.000 -0.242 0.000 1.026 755 Q CA -0.621 55.037 55.803 -0.242 0.000 0.912 755 Q CB 1.035 29.576 28.738 -0.329 0.000 1.198 755 Q HN 0.450 nan 8.270 nan 0.000 0.407 756 M N 4.218 123.667 119.600 -0.252 0.000 2.245 756 M HA 0.186 4.667 4.480 0.001 0.000 0.344 756 M C -2.154 174.023 176.300 -0.205 0.000 1.170 756 M CA -2.833 52.366 55.300 -0.168 0.000 1.135 756 M CB -0.198 32.345 32.600 -0.094 0.000 1.574 756 M HN 0.297 nan 8.290 nan 0.000 0.452 757 P HA 0.178 nan 4.420 nan 0.000 0.263 757 P C -0.059 177.193 177.300 -0.079 0.000 1.195 757 P CA 0.251 63.245 63.100 -0.177 0.000 0.762 757 P CB 0.128 31.762 31.700 -0.109 0.000 0.799 768 K N 1.341 121.741 120.400 -0.000 0.000 2.740 768 K HA 0.730 5.051 4.320 0.001 0.000 0.246 768 K C -0.921 175.695 176.600 0.027 0.000 1.021 768 K CA -0.176 56.115 56.287 0.005 0.000 1.021 768 K CB 0.126 32.630 32.500 0.007 0.000 1.233 768 K HN 0.477 nan 8.250 nan 0.000 0.497 769 I N 2.301 122.884 120.570 0.021 0.000 2.321 769 I HA 0.415 4.585 4.170 0.001 0.000 0.291 769 I C -0.199 175.958 176.117 0.066 0.000 0.998 769 I CA -1.030 60.298 61.300 0.047 0.000 1.227 769 I CB 1.246 39.260 38.000 0.023 0.000 1.368 769 I HN 0.683 nan 8.210 nan 0.000 0.466 770 F N 9.427 129.368 119.950 -0.015 0.000 2.404 770 F HA 0.362 4.890 4.527 0.001 0.000 0.359 770 F C -2.018 173.794 175.800 0.019 0.000 1.134 770 F CA -2.300 55.692 58.000 -0.014 0.000 1.160 770 F CB 0.691 39.686 39.000 -0.009 0.000 1.186 770 F HN 0.263 nan 8.300 nan 0.000 0.526 771 P HA 0.034 nan 4.420 nan 0.000 0.264 771 P C -0.469 176.794 177.300 -0.061 0.000 1.537 771 P CA 0.196 63.223 63.100 -0.122 0.000 1.189 771 P CB 0.217 31.792 31.700 -0.208 0.000 1.687 772 S N 2.336 118.195 115.700 0.265 0.000 2.571 772 S HA -0.055 4.416 4.470 0.001 0.000 0.298 772 S C 1.591 176.393 174.600 0.336 0.000 1.280 772 S CA 0.096 58.526 58.200 0.384 0.000 1.052 772 S CB 0.175 63.562 63.200 0.311 0.000 0.799 772 S HN 0.382 nan 8.310 nan 0.000 0.501 773 L N 1.963 123.373 121.223 0.311 0.000 2.209 773 L HA 0.115 4.455 4.340 0.001 0.000 0.207 773 L C 0.935 177.993 176.870 0.314 0.000 1.094 773 L CA 1.074 56.074 54.840 0.267 0.000 0.790 773 L CB 0.065 42.268 42.059 0.240 0.000 0.932 773 L HN 0.604 nan 8.230 nan 0.000 0.447 774 E N 0.289 120.654 120.200 0.276 0.000 2.210 774 E HA 0.436 4.787 4.350 0.001 0.000 0.266 774 E C -1.136 175.549 176.600 0.142 0.000 0.883 774 E CA -0.502 56.033 56.400 0.225 0.000 0.761 774 E CB 2.567 32.352 29.700 0.143 0.000 1.156 774 E HN 0.065 nan 8.360 nan 0.000 0.412 775 L N 2.441 123.679 121.223 0.026 0.000 2.334 775 L HA 0.315 4.656 4.340 0.001 0.000 0.277 775 L C 0.280 177.115 176.870 -0.059 0.000 1.075 775 L CA -0.726 54.043 54.840 -0.118 0.000 0.804 775 L CB 0.673 42.493 42.059 -0.398 0.000 1.174 775 L HN 0.350 nan 8.230 nan 0.000 0.438 776 N N 3.244 121.918 118.700 -0.044 0.000 2.678 776 N HA 0.190 4.931 4.740 0.001 0.000 0.231 776 N C 0.574 176.058 175.510 -0.043 0.000 1.038 776 N CA -0.349 52.685 53.050 -0.028 0.000 0.932 776 N CB 0.808 39.293 38.487 -0.004 0.000 1.176 776 N HN 0.645 nan 8.380 nan 0.000 0.511 777 I N -0.131 120.407 120.570 -0.052 0.000 3.059 777 I HA -0.003 4.168 4.170 0.001 0.000 0.270 777 I C 1.249 177.370 176.117 0.006 0.000 1.238 777 I CA 0.194 61.473 61.300 -0.036 0.000 1.478 777 I CB -0.412 37.560 38.000 -0.045 0.000 1.097 777 I HN 0.095 nan 8.210 nan 0.000 0.455 778 T N 1.839 116.391 114.554 -0.003 0.000 2.656 778 T HA -0.275 4.076 4.350 0.001 0.000 0.262 778 T C 1.173 175.886 174.700 0.022 0.000 1.070 778 T CA 2.454 64.558 62.100 0.006 0.000 1.160 778 T CB -0.616 68.250 68.868 -0.002 0.000 0.855 778 T HN 0.522 nan 8.240 nan 0.000 0.456 779 D N 0.816 121.226 120.400 0.016 0.000 2.324 779 D HA 0.144 4.785 4.640 0.001 0.000 0.235 779 D C 1.124 177.449 176.300 0.042 0.000 1.095 779 D CA 0.321 54.333 54.000 0.019 0.000 0.871 779 D CB -0.022 40.783 40.800 0.009 0.000 0.906 779 D HN 0.415 nan 8.370 nan 0.000 0.522 780 L N -0.355 120.912 121.223 0.073 0.000 2.906 780 L HA 0.284 4.625 4.340 0.001 0.000 0.255 780 L C 0.227 177.232 176.870 0.225 0.000 1.166 780 L CA 0.021 54.955 54.840 0.156 0.000 0.977 780 L CB 0.693 42.753 42.059 0.002 0.000 1.313 780 L HN -0.182 nan 8.230 nan 0.000 0.549 781 L N -0.169 121.147 121.223 0.154 0.000 2.329 781 L HA 0.315 4.655 4.340 0.001 0.000 0.279 781 L C 0.942 177.858 176.870 0.077 0.000 1.014 781 L CA -0.286 54.644 54.840 0.151 0.000 0.814 781 L CB 2.555 44.682 42.059 0.114 0.000 1.257 781 L HN 0.023 nan 8.230 nan 0.000 0.424 782 E N 1.127 121.367 120.200 0.067 0.000 1.998 782 E HA -0.177 4.174 4.350 0.001 0.000 0.195 782 E C 0.680 177.289 176.600 0.016 0.000 0.994 782 E CA 1.318 57.735 56.400 0.029 0.000 0.835 782 E CB 0.139 29.852 29.700 0.021 0.000 0.786 782 E HN 0.669 nan 8.360 nan 0.000 0.467 783 D N 0.699 121.106 120.400 0.012 0.000 2.263 783 D HA -0.086 4.554 4.640 0.001 0.000 0.208 783 D C 0.885 177.178 176.300 -0.011 0.000 0.971 783 D CA 0.922 54.920 54.000 -0.003 0.000 0.867 783 D CB -0.432 40.364 40.800 -0.006 0.000 0.929 783 D HN 0.234 nan 8.370 nan 0.000 0.492 784 T N -0.343 114.207 114.554 -0.007 0.000 2.913 784 T HA 0.324 4.675 4.350 0.001 0.000 0.297 784 T C -2.487 172.197 174.700 -0.026 0.000 1.029 784 T CA -1.644 60.444 62.100 -0.021 0.000 1.104 784 T CB 1.622 70.481 68.868 -0.015 0.000 0.964 784 T HN -0.245 nan 8.240 nan 0.000 0.532 785 P HA 0.348 nan 4.420 nan 0.000 0.271 785 P C -0.141 177.141 177.300 -0.030 0.000 1.238 785 P CA -0.415 62.652 63.100 -0.054 0.000 0.794 785 P CB 0.388 32.025 31.700 -0.106 0.000 0.959 786 R N -0.462 120.028 120.500 -0.016 0.000 2.690 786 R HA 0.313 4.654 4.340 0.001 0.000 0.269 786 R C -1.112 175.200 176.300 0.020 0.000 1.037 786 R CA -0.806 55.294 56.100 0.000 0.000 0.877 786 R CB 1.725 32.027 30.300 0.003 0.000 1.255 786 R HN 0.474 nan 8.270 nan 0.000 0.467 787 Q N 0.942 120.753 119.800 0.018 0.000 2.293 787 Q HA 0.284 4.625 4.340 0.001 0.000 0.261 787 Q C -0.800 175.213 176.000 0.022 0.000 0.960 787 Q CA -0.445 55.382 55.803 0.040 0.000 0.882 787 Q CB 1.885 30.646 28.738 0.037 0.000 1.275 787 Q HN 0.599 nan 8.270 nan 0.000 0.445 788 C N 4.618 123.957 119.300 0.064 0.000 2.633 788 C HA 0.115 4.576 4.460 0.001 0.000 0.415 788 C C 1.672 176.661 174.990 -0.002 0.000 1.393 788 C CA -0.319 58.724 59.018 0.043 0.000 1.700 788 C CB -0.327 27.489 27.740 0.127 0.000 2.541 788 C HN 0.944 nan 8.230 nan 0.000 0.603 789 R N 3.816 124.257 120.500 -0.100 0.000 2.127 789 R HA -0.086 4.255 4.340 0.001 0.000 0.238 789 R C 1.635 177.942 176.300 0.012 0.000 1.134 789 R CA 1.647 57.701 56.100 -0.077 0.000 0.975 789 R CB -0.293 29.895 30.300 -0.186 0.000 0.865 789 R HN 0.794 nan 8.270 nan 0.000 0.447 790 I N -0.166 120.450 120.570 0.077 0.000 2.201 790 I HA -0.221 3.950 4.170 0.001 0.000 0.233 790 I C 2.468 178.585 176.117 0.001 0.000 1.067 790 I CA 1.238 62.580 61.300 0.071 0.000 1.354 790 I CB -0.475 37.596 38.000 0.120 0.000 1.108 790 I HN 0.176 nan 8.210 nan 0.000 0.411 791 C N 0.332 119.610 119.300 -0.036 0.000 2.696 791 C HA 0.519 4.980 4.460 0.001 0.000 0.264 791 C C 1.735 176.619 174.990 -0.175 0.000 1.288 791 C CA -0.187 58.721 59.018 -0.182 0.000 1.717 791 C CB -0.590 26.940 27.740 -0.351 0.000 1.893 791 C HN 0.828 nan 8.230 nan 0.000 0.577 792 G N 0.528 109.326 108.800 -0.004 0.000 2.143 792 G HA2 0.064 4.024 3.960 0.001 0.000 0.248 792 G HA3 0.064 4.024 3.960 0.001 0.000 0.248 792 G C 0.498 175.571 174.900 0.288 0.000 0.991 792 G CA 0.332 45.494 45.100 0.104 0.000 0.689 792 G HN 1.147 nan 8.290 nan 0.000 0.522 793 G N -1.000 108.046 108.800 0.409 0.000 2.553 793 G HA2 0.594 4.555 3.960 0.001 0.000 0.278 793 G HA3 0.594 4.555 3.960 0.001 0.000 0.278 793 G C 0.226 175.281 174.900 0.257 0.000 1.349 793 G CA -0.234 45.191 45.100 0.541 0.000 1.037 793 G HN 1.076 nan 8.290 nan 0.000 0.508 794 L N 0.756 122.118 121.223 0.232 0.000 2.361 794 L HA 0.580 4.920 4.340 0.001 0.000 0.278 794 L C 0.849 177.806 176.870 0.145 0.000 1.113 794 L CA -0.292 54.651 54.840 0.171 0.000 0.849 794 L CB 0.281 42.473 42.059 0.221 0.000 1.155 794 L HN 0.604 nan 8.230 nan 0.000 0.452 795 A N 6.230 129.111 122.820 0.101 0.000 2.440 795 A HA 0.385 4.706 4.320 0.001 0.000 0.251 795 A C 0.753 178.385 177.584 0.079 0.000 1.089 795 A CA -0.270 51.828 52.037 0.101 0.000 0.779 795 A CB 0.417 19.451 19.000 0.057 0.000 1.022 795 A HN 0.902 nan 8.150 nan 0.000 0.492 796 M N 0.589 120.252 119.600 0.104 0.000 2.730 796 M HA 0.213 4.694 4.480 0.001 0.000 0.258 796 M C -0.686 175.475 176.300 -0.232 0.000 1.279 796 M CA 1.152 56.413 55.300 -0.066 0.000 1.183 796 M CB -0.489 32.084 32.600 -0.046 0.000 1.291 796 M HN 0.717 nan 8.290 nan 0.000 0.518 797 Y N 0.808 121.205 120.300 0.162 0.000 2.536 797 Y HA 0.445 4.996 4.550 0.001 0.000 0.347 797 Y C 0.179 176.204 175.900 0.208 0.000 1.000 797 Y CA -1.612 56.607 58.100 0.197 0.000 1.051 797 Y CB 1.056 39.679 38.460 0.271 0.000 1.259 797 Y HN 0.094 nan 8.280 nan 0.000 0.468 798 E N 0.226 120.633 120.200 0.345 0.000 2.264 798 E HA 0.734 5.084 4.350 0.001 0.000 0.260 798 E C -1.451 175.355 176.600 0.344 0.000 0.961 798 E CA -1.066 55.489 56.400 0.259 0.000 0.834 798 E CB 2.455 32.235 29.700 0.133 0.000 1.230 798 E HN 0.539 nan 8.360 nan 0.000 0.412 799 C N 1.874 121.370 119.300 0.327 0.000 2.620 799 C HA 0.342 4.803 4.460 0.001 0.000 0.356 799 C C 1.158 176.313 174.990 0.276 0.000 1.082 799 C CA -0.555 58.683 59.018 0.366 0.000 1.293 799 C CB 1.055 29.134 27.740 0.565 0.000 1.836 799 C HN 0.906 nan 8.230 nan 0.000 0.453 800 R N 2.095 122.700 120.500 0.175 0.000 2.081 800 R HA -0.055 4.285 4.340 0.001 0.000 0.235 800 R C 1.605 177.996 176.300 0.151 0.000 1.131 800 R CA 1.878 58.041 56.100 0.106 0.000 0.960 800 R CB -0.021 30.290 30.300 0.019 0.000 0.856 800 R HN 0.878 nan 8.270 nan 0.000 0.436 801 E N -0.952 119.327 120.200 0.132 0.000 2.401 801 E HA -0.153 4.197 4.350 0.001 0.000 0.199 801 E C 1.529 178.289 176.600 0.267 0.000 1.023 801 E CA 0.556 56.977 56.400 0.036 0.000 0.859 801 E CB -0.096 29.366 29.700 -0.396 0.000 0.780 801 E HN 0.268 nan 8.360 nan 0.000 0.523 802 C N 0.034 119.573 119.300 0.398 0.000 2.791 802 C HA 0.070 4.530 4.460 0.001 0.000 0.270 802 C C 1.963 177.145 174.990 0.319 0.000 1.257 802 C CA -0.607 58.648 59.018 0.395 0.000 1.699 802 C CB -1.075 26.929 27.740 0.441 0.000 1.904 802 C HN 0.477 nan 8.230 nan 0.000 0.603 803 Y N 1.996 122.395 120.300 0.165 0.000 2.263 803 Y HA -0.055 4.495 4.550 0.001 0.000 0.292 803 Y C 1.682 177.666 175.900 0.141 0.000 1.130 803 Y CA 1.777 59.957 58.100 0.134 0.000 1.179 803 Y CB -0.173 38.349 38.460 0.104 0.000 0.998 803 Y HN 0.297 nan 8.280 nan 0.000 0.532 804 D N 0.011 120.503 120.400 0.153 0.000 2.336 804 D HA -0.020 4.621 4.640 0.001 0.000 0.229 804 D C -0.305 176.024 176.300 0.049 0.000 1.061 804 D CA 0.498 54.542 54.000 0.072 0.000 0.875 804 D CB -0.446 40.435 40.800 0.135 0.000 0.904 804 D HN 0.326 nan 8.370 nan 0.000 0.525 805 D N 0.351 120.789 120.400 0.063 0.000 2.316 805 D HA 0.133 4.773 4.640 0.001 0.000 0.245 805 D C -1.787 174.512 176.300 -0.002 0.000 1.171 805 D CA -1.928 52.100 54.000 0.046 0.000 0.856 805 D CB 1.750 42.593 40.800 0.072 0.000 1.090 805 D HN -0.123 nan 8.370 nan 0.000 0.476 806 P HA 0.084 nan 4.420 nan 0.000 0.251 806 P C 0.133 177.416 177.300 -0.028 0.000 1.223 806 P CA 0.251 63.334 63.100 -0.029 0.000 0.796 806 P CB 0.308 31.994 31.700 -0.023 0.000 1.068 807 D N -1.488 118.892 120.400 -0.034 0.000 2.369 807 D HA 0.025 4.665 4.640 0.001 0.000 0.211 807 D C 0.260 176.534 176.300 -0.044 0.000 1.077 807 D CA 0.111 54.083 54.000 -0.047 0.000 0.842 807 D CB 0.028 40.786 40.800 -0.070 0.000 0.947 807 D HN 0.049 nan 8.370 nan 0.000 0.509 808 I N 1.959 122.519 120.570 -0.016 0.000 2.439 808 I HA 0.096 4.267 4.170 0.001 0.000 0.285 808 I C -0.026 176.115 176.117 0.040 0.000 1.021 808 I CA -0.575 60.740 61.300 0.026 0.000 1.091 808 I CB 1.403 39.451 38.000 0.081 0.000 1.242 808 I HN 0.102 nan 8.210 nan 0.000 0.439 809 S N 4.265 119.981 115.700 0.027 0.000 3.415 809 S HA -0.176 4.295 4.470 0.001 0.000 0.257 809 S C 0.465 175.068 174.600 0.004 0.000 0.773 809 S CA 0.437 58.645 58.200 0.015 0.000 1.382 809 S CB -1.406 61.803 63.200 0.016 0.000 1.146 809 S HN 0.871 nan 8.310 nan 0.000 0.432 810 A N 2.309 125.118 122.820 -0.017 0.000 2.445 810 A HA 0.666 4.986 4.320 0.001 0.000 0.242 810 A C 1.762 179.306 177.584 -0.067 0.000 1.075 810 A CA 0.269 52.275 52.037 -0.053 0.000 0.777 810 A CB -0.434 18.534 19.000 -0.054 0.000 1.013 810 A HN 2.477 nan 8.150 nan 0.000 0.493 811 G N 0.867 109.575 108.800 -0.154 0.000 2.320 811 G HA2 -0.235 3.725 3.960 0.001 0.000 0.242 811 G HA3 -0.235 3.725 3.960 0.001 0.000 0.242 811 G C 0.427 175.346 174.900 0.033 0.000 1.033 811 G CA 0.769 45.798 45.100 -0.118 0.000 0.620 811 G HN 0.839 nan 8.290 nan 0.000 0.517 812 K N 0.566 121.009 120.400 0.073 0.000 2.087 812 K HA 0.606 4.927 4.320 0.001 0.000 0.255 812 K C 0.708 177.500 176.600 0.321 0.000 0.988 812 K CA -0.815 55.577 56.287 0.174 0.000 0.915 812 K CB 1.482 34.029 32.500 0.079 0.000 1.043 812 K HN 0.260 nan 8.250 nan 0.000 0.457 813 I N 2.436 123.174 120.570 0.281 0.000 2.648 813 I HA -0.026 4.145 4.170 0.001 0.000 0.284 813 I C 0.600 176.773 176.117 0.092 0.000 1.153 813 I CA 0.055 61.485 61.300 0.216 0.000 1.426 813 I CB 0.255 38.289 38.000 0.057 0.000 1.381 813 I HN 0.191 nan 8.210 nan 0.000 0.571 814 K N 7.560 128.020 120.400 0.101 0.000 2.248 814 K HA 0.305 4.626 4.320 0.001 0.000 0.281 814 K C -0.388 176.045 176.600 -0.277 0.000 1.054 814 K CA -0.303 55.933 56.287 -0.084 0.000 0.903 814 K CB 1.251 33.849 32.500 0.163 0.000 1.077 814 K HN 0.636 nan 8.250 nan 0.000 0.474 815 Q N 2.338 121.697 119.800 -0.736 0.000 2.320 815 Q HA 0.548 4.889 4.340 0.001 0.000 0.272 815 Q C -1.417 174.093 176.000 -0.818 0.000 1.023 815 Q CA -0.824 54.655 55.803 -0.539 0.000 0.855 815 Q CB 1.224 29.850 28.738 -0.187 0.000 1.367 815 Q HN 0.294 nan 8.270 nan 0.000 0.406 816 F N 0.486 120.511 119.950 0.125 0.000 2.601 816 F HA 0.549 5.077 4.527 0.001 0.000 0.309 816 F C 0.491 176.376 175.800 0.142 0.000 1.089 816 F CA -1.043 57.022 58.000 0.108 0.000 0.940 816 F CB 1.381 40.430 39.000 0.081 0.000 1.273 816 F HN 0.910 nan 8.300 nan 0.000 0.450 817 C N 0.781 120.262 119.300 0.303 0.000 2.705 817 C HA 0.335 4.796 4.460 0.001 0.000 0.365 817 C C 2.043 177.199 174.990 0.276 0.000 1.353 817 C CA -0.583 58.583 59.018 0.246 0.000 2.339 817 C CB 0.803 28.665 27.740 0.203 0.000 2.576 817 C HN 1.070 nan 8.230 nan 0.000 0.716 818 K N 0.955 121.508 120.400 0.255 0.000 2.001 818 K HA -0.170 4.151 4.320 0.001 0.000 0.214 818 K C 2.273 178.967 176.600 0.158 0.000 1.050 818 K CA 3.084 59.550 56.287 0.299 0.000 0.934 818 K CB -1.309 31.336 32.500 0.241 0.000 0.718 818 K HN 0.999 nan 8.250 nan 0.000 0.443 819 T N -1.033 113.585 114.554 0.106 0.000 2.737 819 T HA -0.141 4.210 4.350 0.001 0.000 0.265 819 T C 2.193 176.897 174.700 0.006 0.000 1.038 819 T CA 1.718 63.844 62.100 0.043 0.000 1.144 819 T CB -0.921 67.968 68.868 0.035 0.000 0.866 819 T HN 0.357 nan 8.240 nan 0.000 0.434 820 C N 2.146 121.470 119.300 0.040 0.000 2.398 820 C HA -0.081 4.380 4.460 0.001 0.000 0.276 820 C C 2.850 177.754 174.990 -0.143 0.000 1.222 820 C CA 1.320 60.341 59.018 0.005 0.000 1.746 820 C CB -1.715 26.113 27.740 0.147 0.000 2.039 820 C HN 0.772 nan 8.230 nan 0.000 0.470 821 N N 0.370 119.014 118.700 -0.093 0.000 2.205 821 N HA -0.166 4.575 4.740 0.001 0.000 0.186 821 N C 1.568 176.864 175.510 -0.356 0.000 1.015 821 N CA 2.108 54.973 53.050 -0.309 0.000 0.862 821 N CB -0.181 38.209 38.487 -0.161 0.000 0.986 821 N HN 0.680 nan 8.380 nan 0.000 0.429 822 T N -2.962 111.450 114.554 -0.238 0.000 3.107 822 T HA 0.139 4.490 4.350 0.001 0.000 0.249 822 T C 1.586 176.207 174.700 -0.131 0.000 1.096 822 T CA 0.133 62.116 62.100 -0.196 0.000 1.012 822 T CB 0.533 69.322 68.868 -0.132 0.000 0.977 822 T HN -0.005 nan 8.240 nan 0.000 0.527 823 Q N 0.645 120.352 119.800 -0.155 0.000 2.134 823 Q HA 0.281 4.622 4.340 0.001 0.000 0.195 823 Q C 2.302 178.184 176.000 -0.198 0.000 0.958 823 Q CA 0.868 56.589 55.803 -0.138 0.000 0.840 823 Q CB -0.580 28.085 28.738 -0.121 0.000 0.918 823 Q HN 0.372 nan 8.270 nan 0.000 0.467 824 V N 0.509 120.212 119.914 -0.352 0.000 2.332 824 V HA -0.285 3.836 4.120 0.001 0.000 0.248 824 V C 1.322 177.090 176.094 -0.544 0.000 1.055 824 V CA 2.267 64.240 62.300 -0.545 0.000 1.038 824 V CB -0.409 30.837 31.823 -0.961 0.000 0.651 824 V HN 0.486 nan 8.190 nan 0.000 0.450 825 H N -1.486 117.385 119.070 -0.331 0.000 2.548 825 H HA 0.221 4.778 4.556 0.001 0.000 0.265 825 H C 1.590 176.853 175.328 -0.108 0.000 0.969 825 H CA 0.204 56.119 56.048 -0.221 0.000 1.155 825 H CB -0.032 29.587 29.762 -0.237 0.000 1.394 825 H HN 0.257 nan 8.280 nan 0.000 0.570 826 L N 1.016 122.223 121.223 -0.026 0.000 2.675 826 L HA -0.028 4.313 4.340 0.001 0.000 0.239 826 L C 0.315 177.182 176.870 -0.006 0.000 1.151 826 L CA 0.336 55.167 54.840 -0.014 0.000 0.905 826 L CB -0.307 41.735 42.059 -0.029 0.000 1.057 826 L HN 0.486 nan 8.230 nan 0.000 0.435 827 H N 0.026 119.024 119.070 -0.119 0.000 2.466 827 H HA 0.200 4.757 4.556 0.001 0.000 0.338 827 H C -1.957 173.314 175.328 -0.095 0.000 1.091 827 H CA -1.869 54.110 56.048 -0.116 0.000 1.207 827 H CB 2.320 31.989 29.762 -0.156 0.000 1.466 827 H HN -0.168 nan 8.280 nan 0.000 0.493 828 P HA -0.248 nan 4.420 nan 0.000 0.219 828 P C 1.366 178.623 177.300 -0.072 0.000 1.158 828 P CA 2.991 65.936 63.100 -0.258 0.000 0.895 828 P CB 0.145 31.626 31.700 -0.365 0.000 0.792 829 K N 0.163 120.592 120.400 0.049 0.000 2.362 829 K HA -0.090 4.230 4.320 0.001 0.000 0.200 829 K C 1.535 178.179 176.600 0.074 0.000 1.046 829 K CA 1.423 57.783 56.287 0.121 0.000 0.952 829 K CB -0.927 31.691 32.500 0.196 0.000 0.753 829 K HN 0.503 nan 8.250 nan 0.000 0.466 830 R N -0.250 120.237 120.500 -0.021 0.000 2.579 830 R HA 0.161 4.502 4.340 0.001 0.000 0.386 830 R C 0.272 176.519 176.300 -0.087 0.000 1.065 830 R CA -0.074 55.852 56.100 -0.289 0.000 1.143 830 R CB -0.593 29.125 30.300 -0.972 0.000 1.357 830 R HN 0.158 nan 8.270 nan 0.000 0.644 831 L N -2.344 118.914 121.223 0.059 0.000 2.629 831 L HA 0.421 4.762 4.340 0.001 0.000 0.230 831 L C 0.727 177.694 176.870 0.162 0.000 1.151 831 L CA 0.294 55.204 54.840 0.118 0.000 0.924 831 L CB -0.544 41.549 42.059 0.057 0.000 1.137 831 L HN 0.144 nan 8.230 nan 0.000 0.457 832 N N -0.798 118.040 118.700 0.229 0.000 2.184 832 N HA 0.026 4.766 4.740 0.001 0.000 0.206 832 N C 0.085 175.751 175.510 0.260 0.000 1.151 832 N CA -0.081 53.088 53.050 0.199 0.000 0.878 832 N CB 0.062 38.637 38.487 0.145 0.000 1.014 832 N HN 0.522 nan 8.380 nan 0.000 0.512 833 H N 0.334 119.509 119.070 0.174 0.000 2.790 833 H HA 0.150 4.707 4.556 0.002 0.000 0.358 833 H C 0.739 176.096 175.328 0.049 0.000 1.103 833 H CA 0.370 56.530 56.048 0.186 0.000 1.426 833 H CB 0.974 30.964 29.762 0.380 0.000 1.424 833 H HN 0.094 nan 8.280 nan 0.000 0.599 834 K N 3.840 124.284 120.400 0.074 0.000 2.994 834 K HA 0.062 4.383 4.320 0.001 0.000 0.231 834 K C -0.276 176.257 176.600 -0.111 0.000 1.174 834 K CA -0.429 55.799 56.287 -0.099 0.000 1.221 834 K CB -1.282 31.177 32.500 -0.068 0.000 1.166 834 K HN 0.555 nan 8.250 nan 0.000 0.453 835 Y N 0.048 120.344 120.300 -0.007 0.000 2.721 835 Y HA 0.225 4.776 4.550 0.001 0.000 0.329 835 Y C 0.140 176.078 175.900 0.064 0.000 1.211 835 Y CA -1.018 57.092 58.100 0.015 0.000 1.512 835 Y CB -0.483 37.891 38.460 -0.143 0.000 1.249 835 Y HN 0.519 nan 8.280 nan 0.000 0.549 836 N N 3.557 122.402 118.700 0.242 0.000 2.362 836 N HA 0.712 5.453 4.740 0.001 0.000 0.299 836 N C -3.248 172.469 175.510 0.344 0.000 1.170 836 N CA -2.440 50.754 53.050 0.240 0.000 0.825 836 N CB 2.353 40.898 38.487 0.097 0.000 1.299 836 N HN 0.296 nan 8.380 nan 0.000 0.502 837 P HA 0.105 nan 4.420 nan 0.000 0.273 837 P C -0.688 176.596 177.300 -0.026 0.000 1.250 837 P CA -0.553 62.510 63.100 -0.061 0.000 0.793 837 P CB 0.582 32.182 31.700 -0.165 0.000 1.011 838 V N -3.095 116.771 119.914 -0.080 0.000 2.960 838 V HA 0.648 4.769 4.120 0.001 0.000 0.315 838 V C -0.367 175.703 176.094 -0.040 0.000 1.087 838 V CA -1.028 61.253 62.300 -0.031 0.000 0.982 838 V CB 1.505 33.323 31.823 -0.008 0.000 1.039 838 V HN 0.504 nan 8.190 nan 0.000 0.437 839 S N 3.850 119.537 115.700 -0.021 0.000 2.499 839 S HA 0.749 5.220 4.470 0.001 0.000 0.275 839 S C -0.490 174.100 174.600 -0.017 0.000 1.257 839 S CA -0.553 57.636 58.200 -0.018 0.000 1.050 839 S CB 0.697 63.890 63.200 -0.011 0.000 0.937 839 S HN 0.592 nan 8.310 nan 0.000 0.490 840 L N 1.712 122.927 121.223 -0.015 0.000 2.170 840 L HA 0.725 5.066 4.340 0.001 0.000 0.247 840 L C -2.157 174.710 176.870 -0.005 0.000 1.078 840 L CA -2.246 52.588 54.840 -0.011 0.000 0.936 840 L CB -0.632 41.428 42.059 0.001 0.000 1.528 840 L HN 0.408 nan 8.230 nan 0.000 0.455 841 P HA 0.352 nan 4.420 nan 0.000 0.275 841 P C 0.335 177.655 177.300 0.033 0.000 1.270 841 P CA -0.102 63.005 63.100 0.012 0.000 0.791 841 P CB 0.460 32.166 31.700 0.010 0.000 1.089 842 K N 0.409 120.834 120.400 0.041 0.000 2.314 842 K HA -0.043 4.277 4.320 0.001 0.000 0.198 842 K C 1.057 177.705 176.600 0.079 0.000 1.045 842 K CA 1.629 57.946 56.287 0.049 0.000 0.988 842 K CB -0.938 31.584 32.500 0.037 0.000 0.783 842 K HN 0.769 nan 8.250 nan 0.000 0.484 843 D N -0.197 120.268 120.400 0.109 0.000 2.389 843 D HA 0.013 4.654 4.640 0.001 0.000 0.206 843 D C 1.763 178.228 176.300 0.275 0.000 1.055 843 D CA -0.030 54.066 54.000 0.159 0.000 0.856 843 D CB -0.072 40.819 40.800 0.151 0.000 0.957 843 D HN 0.355 nan 8.370 nan 0.000 0.509 844 L N 0.569 121.962 121.223 0.283 0.000 2.013 844 L HA -0.111 4.230 4.340 0.001 0.000 0.212 844 L C -0.520 176.658 176.870 0.514 0.000 1.073 844 L CA 1.562 56.684 54.840 0.471 0.000 0.753 844 L CB -2.005 40.167 42.059 0.188 0.000 0.890 844 L HN 0.052 nan 8.230 nan 0.000 0.432 845 P HA -0.071 nan 4.420 nan 0.000 0.244 845 P C 0.562 177.945 177.300 0.139 0.000 1.211 845 P CA 0.900 64.112 63.100 0.185 0.000 0.760 845 P CB -0.033 31.729 31.700 0.103 0.000 0.961 846 D N -2.310 118.198 120.400 0.179 0.000 2.240 846 D HA -0.021 4.620 4.640 0.001 0.000 0.206 846 D C 0.030 176.361 176.300 0.052 0.000 0.963 846 D CA 0.602 54.670 54.000 0.113 0.000 0.863 846 D CB 0.186 41.071 40.800 0.142 0.000 0.973 846 D HN 0.238 nan 8.370 nan 0.000 0.501 847 W N 1.922 123.023 121.300 -0.331 0.000 2.587 847 W HA 0.204 4.865 4.660 0.001 0.000 0.324 847 W C -0.789 175.234 176.519 -0.826 0.000 1.040 847 W CA -0.777 56.109 57.345 -0.764 0.000 1.222 847 W CB 1.408 30.017 29.460 -1.419 0.000 1.381 847 W HN -0.252 nan 8.180 nan 0.000 0.483 848 D N 5.269 124.960 120.400 -1.182 0.000 2.489 848 D HA 0.042 4.682 4.640 0.001 0.000 0.237 848 D C -0.223 175.700 176.300 -0.629 0.000 1.212 848 D CA 0.147 53.704 54.000 -0.739 0.000 1.058 848 D CB -0.282 40.145 40.800 -0.622 0.000 1.098 848 D HN 0.105 nan 8.370 nan 0.000 0.509 849 W N 2.758 124.006 121.300 -0.087 0.000 2.193 849 W HA 0.136 4.797 4.660 0.001 0.000 0.338 849 W C 1.481 177.915 176.519 -0.142 0.000 1.310 849 W CA -0.751 56.639 57.345 0.076 0.000 1.243 849 W CB 0.317 29.840 29.460 0.106 0.000 1.165 849 W HN 0.100 nan 8.180 nan 0.000 0.566 850 R N 2.607 123.209 120.500 0.170 0.000 2.500 850 R HA -0.109 4.231 4.340 0.001 0.000 0.281 850 R C -0.408 175.883 176.300 -0.016 0.000 0.953 850 R CA 0.238 56.349 56.100 0.018 0.000 1.108 850 R CB -0.016 30.353 30.300 0.116 0.000 0.901 850 R HN 0.571 nan 8.270 nan 0.000 0.410 851 H N 2.053 121.190 119.070 0.112 0.000 2.899 851 H HA 0.146 4.703 4.556 0.001 0.000 0.303 851 H C 1.363 176.736 175.328 0.076 0.000 1.042 851 H CA 1.101 57.203 56.048 0.090 0.000 1.479 851 H CB 1.145 30.946 29.762 0.064 0.000 1.493 851 H HN 0.960 nan 8.280 nan 0.000 0.534 852 G N 1.491 110.397 108.800 0.177 0.000 2.234 852 G HA2 -0.402 3.558 3.960 0.001 0.000 0.235 852 G HA3 -0.402 3.558 3.960 0.001 0.000 0.235 852 G C 1.580 176.530 174.900 0.083 0.000 0.997 852 G CA 0.264 45.430 45.100 0.110 0.000 0.623 852 G HN 0.841 nan 8.290 nan 0.000 0.514 853 C N 0.642 119.998 119.300 0.094 0.000 2.449 853 C HA 0.562 5.023 4.460 0.001 0.000 0.283 853 C C 1.466 176.476 174.990 0.032 0.000 1.453 853 C CA -0.398 58.665 59.018 0.075 0.000 1.779 853 C CB -1.308 26.504 27.740 0.120 0.000 1.779 853 C HN 0.411 nan 8.230 nan 0.000 0.546 854 I N 3.551 124.139 120.570 0.031 0.000 2.517 854 I HA 0.281 4.452 4.170 0.001 0.000 0.285 854 I C -1.411 174.694 176.117 -0.020 0.000 1.106 854 I CA -1.834 59.457 61.300 -0.015 0.000 1.402 854 I CB -0.364 37.640 38.000 0.006 0.000 1.399 854 I HN 0.159 nan 8.210 nan 0.000 0.535 855 P HA 0.176 nan 4.420 nan 0.000 0.276 855 P C -0.943 176.342 177.300 -0.026 0.000 1.264 855 P CA -0.330 62.748 63.100 -0.038 0.000 0.815 855 P CB 0.408 32.072 31.700 -0.059 0.000 1.121 856 C N -2.785 116.501 119.300 -0.023 0.000 3.254 856 C HA 0.518 4.979 4.460 0.001 0.000 0.405 856 C C -1.613 173.366 174.990 -0.019 0.000 1.027 856 C CA -0.679 58.329 59.018 -0.016 0.000 1.192 856 C CB 0.465 28.201 27.740 -0.006 0.000 1.567 856 C HN 0.447 nan 8.230 nan 0.000 0.582 857 Q N 3.087 122.873 119.800 -0.023 0.000 2.347 857 Q HA 0.580 4.920 4.340 0.001 0.000 0.262 857 Q C -0.485 175.496 176.000 -0.031 0.000 0.980 857 Q CA 0.186 55.970 55.803 -0.031 0.000 0.867 857 Q CB 1.207 29.920 28.738 -0.043 0.000 1.242 857 Q HN 0.798 nan 8.270 nan 0.000 0.453 858 N N 3.511 122.198 118.700 -0.021 0.000 2.361 858 N HA 0.496 5.237 4.740 0.001 0.000 0.302 858 N C -0.545 174.965 175.510 -0.001 0.000 1.074 858 N CA -0.335 52.709 53.050 -0.010 0.000 0.850 858 N CB 1.563 40.058 38.487 0.014 0.000 1.228 858 N HN 0.439 nan 8.380 nan 0.000 0.491 859 M N 0.555 120.160 119.600 0.008 0.000 2.753 859 M HA 0.363 4.844 4.480 0.001 0.000 0.299 859 M C 0.155 176.581 176.300 0.210 0.000 1.219 859 M CA -0.680 54.668 55.300 0.080 0.000 0.900 859 M CB 1.543 34.177 32.600 0.057 0.000 1.628 859 M HN 0.490 nan 8.290 nan 0.000 0.502 860 E N 1.137 121.524 120.200 0.313 0.000 2.275 860 E HA 0.445 4.796 4.350 0.001 0.000 0.270 860 E C -1.667 175.104 176.600 0.284 0.000 0.882 860 E CA -0.959 55.626 56.400 0.308 0.000 0.758 860 E CB 2.037 31.830 29.700 0.155 0.000 1.195 860 E HN 0.473 nan 8.360 nan 0.000 0.419 861 L N 4.401 125.677 121.223 0.088 0.000 2.499 861 L HA 0.113 4.454 4.340 0.001 0.000 0.273 861 L C -0.273 176.572 176.870 -0.041 0.000 1.195 861 L CA 0.619 55.289 54.840 -0.283 0.000 0.882 861 L CB -0.193 41.727 42.059 -0.232 0.000 1.133 861 L HN 0.766 nan 8.230 nan 0.000 0.483 862 F N 2.704 122.547 119.950 -0.178 0.000 2.880 862 F HA 0.807 5.334 4.527 0.001 0.000 0.346 862 F C 0.082 175.823 175.800 -0.097 0.000 1.054 862 F CA -0.015 57.878 58.000 -0.178 0.000 1.151 862 F CB -0.208 38.718 39.000 -0.123 0.000 1.066 862 F HN 0.540 nan 8.300 nan 0.000 0.566 863 A N 0.678 123.164 122.820 -0.558 0.000 2.577 863 A HA 0.699 5.020 4.320 0.001 0.000 0.297 863 A C -1.920 175.606 177.584 -0.098 0.000 1.060 863 A CA -0.623 51.286 52.037 -0.213 0.000 0.697 863 A CB 1.358 20.183 19.000 -0.291 0.000 1.281 863 A HN 0.120 nan 8.150 nan 0.000 0.402 864 V N 2.015 122.041 119.914 0.186 0.000 2.531 864 V HA 0.545 4.666 4.120 0.001 0.000 0.301 864 V C -0.839 175.415 176.094 0.266 0.000 1.034 864 V CA -0.495 61.897 62.300 0.152 0.000 0.865 864 V CB 1.548 33.431 31.823 0.100 0.000 0.995 864 V HN 0.872 nan 8.190 nan 0.000 0.424 865 L N 5.686 127.052 121.223 0.239 0.000 2.257 865 L HA 0.637 4.978 4.340 0.001 0.000 0.290 865 L C -0.212 176.885 176.870 0.378 0.000 1.044 865 L CA 0.482 55.520 54.840 0.331 0.000 0.810 865 L CB 0.597 42.871 42.059 0.357 0.000 1.193 865 L HN 0.805 nan 8.230 nan 0.000 0.425 866 C N 4.585 124.105 119.300 0.367 0.000 2.486 866 C HA 0.649 5.110 4.460 0.001 0.000 0.348 866 C C 0.004 175.108 174.990 0.190 0.000 1.203 866 C CA -1.065 58.135 59.018 0.304 0.000 1.911 866 C CB 1.418 29.378 27.740 0.367 0.000 2.340 866 C HN 0.831 nan 8.230 nan 0.000 0.511 867 I N 1.812 122.414 120.570 0.053 0.000 2.531 867 I HA 0.302 4.473 4.170 0.001 0.000 0.283 867 I C -0.590 175.463 176.117 -0.108 0.000 1.083 867 I CA 0.048 61.239 61.300 -0.182 0.000 1.071 867 I CB 0.871 38.544 38.000 -0.545 0.000 1.210 867 I HN 0.771 nan 8.210 nan 0.000 0.450 868 E N 6.721 126.892 120.200 -0.049 0.000 2.029 868 E HA 0.249 4.600 4.350 0.001 0.000 0.276 868 E C 0.976 177.561 176.600 -0.025 0.000 1.163 868 E CA 0.978 57.374 56.400 -0.006 0.000 0.909 868 E CB 0.263 29.985 29.700 0.037 0.000 1.046 868 E HN 0.875 nan 8.360 nan 0.000 0.406 869 T N 1.438 115.950 114.554 -0.070 0.000 13.499 869 T HA -0.448 3.903 4.350 0.001 0.000 0.419 869 T C 1.468 176.025 174.700 -0.239 0.000 1.441 869 T CA 2.276 64.311 62.100 -0.108 0.000 2.353 869 T CB -1.857 66.980 68.868 -0.052 0.000 2.795 869 T HN 0.901 nan 8.240 nan 0.000 0.547 870 S N 1.771 117.264 115.700 -0.346 0.000 2.568 870 S HA 0.518 4.989 4.470 0.001 0.000 0.232 870 S C 0.251 174.385 174.600 -0.776 0.000 0.975 870 S CA -0.134 57.737 58.200 -0.549 0.000 0.949 870 S CB -0.080 62.811 63.200 -0.514 0.000 0.829 870 S HN 0.996 nan 8.310 nan 0.000 0.479 871 H N -0.398 118.438 119.070 -0.390 0.000 2.524 871 H HA 0.581 5.138 4.556 0.001 0.000 0.353 871 H C -1.452 173.602 175.328 -0.458 0.000 1.136 871 H CA -0.571 55.276 56.048 -0.335 0.000 1.193 871 H CB 0.930 30.583 29.762 -0.182 0.000 1.558 871 H HN 0.292 nan 8.280 nan 0.000 0.515 872 Y N 1.648 121.947 120.300 -0.002 0.000 2.328 872 Y HA 0.430 4.981 4.550 0.001 0.000 0.337 872 Y C 0.252 176.106 175.900 -0.077 0.000 1.008 872 Y CA -0.921 57.154 58.100 -0.040 0.000 1.129 872 Y CB 0.985 39.409 38.460 -0.060 0.000 1.185 872 Y HN 0.423 nan 8.280 nan 0.000 0.476 873 V N -0.380 119.577 119.914 0.071 0.000 3.181 873 V HA 1.062 5.183 4.120 0.001 0.000 0.314 873 V C -0.508 175.576 176.094 -0.017 0.000 1.173 873 V CA -1.359 60.844 62.300 -0.161 0.000 1.052 873 V CB 1.634 33.376 31.823 -0.136 0.000 1.123 873 V HN 0.841 nan 8.190 nan 0.000 0.454 874 A N 0.271 122.948 122.820 -0.238 0.000 2.498 874 A HA 0.914 5.235 4.320 0.001 0.000 0.298 874 A C -1.579 176.004 177.584 -0.001 0.000 1.075 874 A CA -0.447 51.648 52.037 0.098 0.000 0.714 874 A CB 1.584 20.753 19.000 0.283 0.000 1.299 874 A HN 0.774 nan 8.150 nan 0.000 0.407 875 F N 1.053 121.210 119.950 0.346 0.000 2.449 875 F HA 0.570 5.098 4.527 0.001 0.000 0.342 875 F C 0.008 176.200 175.800 0.654 0.000 1.127 875 F CA -0.612 57.685 58.000 0.495 0.000 0.975 875 F CB 2.234 41.407 39.000 0.288 0.000 1.146 875 F HN 0.289 nan 8.300 nan 0.000 0.444 876 V N 3.270 123.597 119.914 0.689 0.000 2.555 876 V HA 0.412 4.533 4.120 0.001 0.000 0.302 876 V C -0.228 175.746 176.094 -0.200 0.000 1.038 876 V CA -1.145 61.334 62.300 0.298 0.000 0.887 876 V CB 2.052 34.062 31.823 0.311 0.000 0.991 876 V HN 0.501 nan 8.190 nan 0.000 0.434 877 K N 2.734 122.746 120.400 -0.646 0.000 2.249 877 K HA 0.546 4.867 4.320 0.001 0.000 0.280 877 K C 0.314 176.555 176.600 -0.599 0.000 1.033 877 K CA 0.563 56.292 56.287 -0.929 0.000 0.946 877 K CB 0.682 32.668 32.500 -0.857 0.000 1.005 877 K HN 0.742 nan 8.250 nan 0.000 0.469 878 Y N 0.680 120.621 120.300 -0.597 0.000 2.535 878 Y HA 0.384 4.935 4.550 0.001 0.000 0.264 878 Y C 0.810 176.518 175.900 -0.320 0.000 1.087 878 Y CA 0.222 57.918 58.100 -0.672 0.000 1.285 878 Y CB 0.938 39.010 38.460 -0.646 0.000 1.200 878 Y HN 0.667 nan 8.280 nan 0.000 0.514 879 G N -1.574 107.073 108.800 -0.255 0.000 2.623 879 G HA2 0.492 4.452 3.960 0.001 0.000 0.290 879 G HA3 0.492 4.452 3.960 0.001 0.000 0.290 879 G C 0.429 175.244 174.900 -0.141 0.000 1.437 879 G CA 0.074 45.088 45.100 -0.143 0.000 0.798 879 G HN 0.682 nan 8.290 nan 0.000 0.488 880 K N -0.266 120.084 120.400 -0.084 0.000 2.589 880 K HA 0.167 4.488 4.320 0.001 0.000 0.192 880 K C 0.695 177.271 176.600 -0.039 0.000 1.029 880 K CA 0.889 57.140 56.287 -0.060 0.000 1.031 880 K CB -0.453 32.029 32.500 -0.031 0.000 0.821 880 K HN 0.580 nan 8.250 nan 0.000 0.502 881 D N 1.355 121.727 120.400 -0.047 0.000 2.450 881 D HA 0.027 4.668 4.640 0.001 0.000 0.247 881 D C 0.046 176.351 176.300 0.008 0.000 1.162 881 D CA -0.135 53.857 54.000 -0.014 0.000 0.879 881 D CB 0.890 41.682 40.800 -0.013 0.000 1.163 881 D HN 0.307 nan 8.370 nan 0.000 0.472 882 D N 1.176 121.605 120.400 0.047 0.000 2.280 882 D HA -0.169 4.471 4.640 0.001 0.000 0.206 882 D C 1.006 177.404 176.300 0.164 0.000 0.988 882 D CA 1.446 55.502 54.000 0.094 0.000 0.886 882 D CB 0.087 40.939 40.800 0.088 0.000 0.914 882 D HN 0.333 nan 8.370 nan 0.000 0.473 883 S N -1.703 114.088 115.700 0.151 0.000 3.031 883 S HA 0.454 4.925 4.470 0.001 0.000 0.253 883 S C 0.682 175.406 174.600 0.206 0.000 0.996 883 S CA -0.465 57.894 58.200 0.264 0.000 1.098 883 S CB 0.436 63.749 63.200 0.188 0.000 1.042 883 S HN 0.182 nan 8.310 nan 0.000 0.593 884 A N 1.495 124.332 122.820 0.029 0.000 3.051 884 A HA 0.425 4.746 4.320 0.001 0.000 0.275 884 A C -0.526 176.944 177.584 -0.189 0.000 1.900 884 A CA -0.187 51.804 52.037 -0.076 0.000 1.496 884 A CB -1.040 17.869 19.000 -0.152 0.000 1.013 884 A HN 0.697 nan 8.150 nan 0.000 0.611 885 W N 0.855 122.167 121.300 0.020 0.000 2.702 885 W HA 0.637 5.298 4.660 0.001 0.000 0.331 885 W C -0.613 175.962 176.519 0.093 0.000 1.049 885 W CA -0.618 56.767 57.345 0.066 0.000 1.230 885 W CB 1.798 31.329 29.460 0.119 0.000 1.408 885 W HN 0.294 nan 8.180 nan 0.000 0.492 886 L N 3.352 124.822 121.223 0.411 0.000 2.388 886 L HA 0.591 4.932 4.340 0.001 0.000 0.264 886 L C -1.092 175.987 176.870 0.348 0.000 0.998 886 L CA -1.101 53.926 54.840 0.311 0.000 0.817 886 L CB 1.744 43.916 42.059 0.189 0.000 1.338 886 L HN 0.232 nan 8.230 nan 0.000 0.414 887 F N 2.685 122.652 119.950 0.028 0.000 2.458 887 F HA 0.655 5.183 4.527 0.001 0.000 0.336 887 F C -1.143 174.573 175.800 -0.141 0.000 1.114 887 F CA -0.908 56.925 58.000 -0.277 0.000 0.987 887 F CB 1.423 40.116 39.000 -0.512 0.000 1.130 887 F HN 0.290 nan 8.300 nan 0.000 0.458 888 F N 6.069 125.336 119.950 -1.139 0.000 2.507 888 F HA 0.522 5.049 4.527 0.001 0.000 0.325 888 F C -1.560 173.551 175.800 -1.149 0.000 1.116 888 F CA -0.628 56.770 58.000 -1.002 0.000 0.930 888 F CB 1.234 39.489 39.000 -1.242 0.000 1.146 888 F HN 0.524 nan 8.300 nan 0.000 0.447 889 D N 2.477 121.972 120.400 -1.509 0.000 2.649 889 D HA 0.292 4.933 4.640 0.001 0.000 0.249 889 D C 0.117 175.640 176.300 -1.295 0.000 1.112 889 D CA -0.233 52.992 54.000 -1.292 0.000 0.850 889 D CB 2.138 42.559 40.800 -0.631 0.000 1.399 889 D HN 0.461 nan 8.370 nan 0.000 0.503 890 S N 2.816 117.850 115.700 -1.110 0.000 2.528 890 S HA 0.026 4.497 4.470 0.001 0.000 0.219 890 S C 1.130 175.588 174.600 -0.236 0.000 0.985 890 S CA 0.104 57.971 58.200 -0.555 0.000 0.914 890 S CB 0.073 63.118 63.200 -0.258 0.000 0.776 890 S HN 0.556 nan 8.310 nan 0.000 0.526 891 M N 0.726 120.175 119.600 -0.252 0.000 2.347 891 M HA 0.449 4.930 4.480 0.001 0.000 0.302 891 M C 1.783 177.999 176.300 -0.141 0.000 1.051 891 M CA 0.259 55.471 55.300 -0.147 0.000 0.988 891 M CB -0.260 32.253 32.600 -0.145 0.000 1.475 891 M HN 0.426 nan 8.290 nan 0.000 0.530 892 A N 0.952 123.671 122.820 -0.168 0.000 2.159 892 A HA -0.153 4.168 4.320 0.001 0.000 0.222 892 A C 0.750 178.289 177.584 -0.075 0.000 1.163 892 A CA 2.017 53.978 52.037 -0.126 0.000 0.664 892 A CB -0.370 18.562 19.000 -0.115 0.000 0.803 892 A HN 0.519 nan 8.150 nan 0.000 0.470 903 I N 2.475 123.080 120.570 0.057 0.000 2.420 903 I HA 0.325 4.496 4.170 0.001 0.000 0.282 903 I C -2.151 174.009 176.117 0.071 0.000 1.019 903 I CA -1.696 59.654 61.300 0.082 0.000 1.130 903 I CB 1.683 39.709 38.000 0.043 0.000 1.262 903 I HN 0.186 nan 8.210 nan 0.000 0.454 904 P HA 0.156 nan 4.420 nan 0.000 0.274 904 P C -1.132 176.235 177.300 0.111 0.000 1.237 904 P CA -0.529 62.635 63.100 0.108 0.000 0.793 904 P CB 1.128 32.985 31.700 0.261 0.000 0.977 905 Q N 0.559 120.385 119.800 0.043 0.000 2.315 905 Q HA 0.466 4.807 4.340 0.001 0.000 0.273 905 Q C -1.853 174.204 176.000 0.095 0.000 1.053 905 Q CA -0.803 55.043 55.803 0.072 0.000 0.817 905 Q CB 2.039 30.795 28.738 0.030 0.000 1.326 905 Q HN 0.143 nan 8.270 nan 0.000 0.423 906 V N 3.190 123.195 119.914 0.151 0.000 2.347 906 V HA 0.470 4.591 4.120 0.001 0.000 0.280 906 V C -0.614 175.572 176.094 0.154 0.000 1.021 906 V CA -0.399 62.005 62.300 0.173 0.000 0.847 906 V CB 1.549 33.522 31.823 0.250 0.000 0.990 906 V HN 0.847 nan 8.190 nan 0.000 0.444 907 T N 7.586 122.233 114.554 0.155 0.000 2.791 907 T HA 0.416 4.767 4.350 0.001 0.000 0.288 907 T C -2.636 172.173 174.700 0.181 0.000 0.999 907 T CA -1.388 60.810 62.100 0.165 0.000 0.952 907 T CB 1.675 70.663 68.868 0.199 0.000 0.938 907 T HN 0.369 nan 8.240 nan 0.000 0.444 908 P HA 0.185 nan 4.420 nan 0.000 0.266 908 P C -0.179 177.216 177.300 0.159 0.000 1.193 908 P CA -0.398 62.791 63.100 0.148 0.000 0.770 908 P CB 0.173 31.939 31.700 0.111 0.000 0.836 909 C N 0.503 119.917 119.300 0.190 0.000 3.166 909 C HA 0.304 4.765 4.460 0.001 0.000 0.277 909 C C -1.944 173.156 174.990 0.184 0.000 0.984 909 C CA -1.747 57.375 59.018 0.173 0.000 1.142 909 C CB 0.062 27.920 27.740 0.196 0.000 1.721 909 C HN 0.347 nan 8.230 nan 0.000 0.628 910 P HA -0.081 nan 4.420 nan 0.000 0.221 910 P C 1.401 178.760 177.300 0.099 0.000 1.145 910 P CA 1.683 64.865 63.100 0.137 0.000 0.795 910 P CB 0.273 32.032 31.700 0.097 0.000 0.775 911 E N -0.489 119.749 120.200 0.062 0.000 2.187 911 E HA -0.168 4.183 4.350 0.001 0.000 0.199 911 E C 1.875 178.468 176.600 -0.012 0.000 1.004 911 E CA 1.135 57.547 56.400 0.020 0.000 0.813 911 E CB -1.274 28.426 29.700 -0.001 0.000 0.736 911 E HN 0.080 nan 8.360 nan 0.000 0.468 912 V N 0.679 120.569 119.914 -0.039 0.000 2.469 912 V HA -0.231 3.889 4.120 0.001 0.000 0.251 912 V C 2.259 178.324 176.094 -0.048 0.000 1.064 912 V CA 1.895 64.094 62.300 -0.167 0.000 1.066 912 V CB -1.047 30.506 31.823 -0.450 0.000 0.667 912 V HN 0.493 nan 8.190 nan 0.000 0.461 913 G N -0.675 108.170 108.800 0.075 0.000 2.498 913 G HA2 -0.199 3.762 3.960 0.001 0.000 0.219 913 G HA3 -0.199 3.762 3.960 0.001 0.000 0.219 913 G C 1.501 176.445 174.900 0.073 0.000 1.119 913 G CA 1.286 46.454 45.100 0.113 0.000 0.766 913 G HN 0.646 nan 8.290 nan 0.000 0.552 914 E N -0.864 119.361 120.200 0.040 0.000 2.201 914 E HA 0.147 4.498 4.350 0.001 0.000 0.193 914 E C 2.341 178.959 176.600 0.030 0.000 0.957 914 E CA 0.751 57.171 56.400 0.033 0.000 0.858 914 E CB -0.983 28.729 29.700 0.020 0.000 0.816 914 E HN 0.798 nan 8.360 nan 0.000 0.475 915 Y N 0.503 120.801 120.300 -0.004 0.000 2.497 915 Y HA 0.382 4.933 4.550 0.001 0.000 0.292 915 Y C 2.338 178.280 175.900 0.070 0.000 1.137 915 Y CA 1.412 59.505 58.100 -0.013 0.000 1.285 915 Y CB -0.497 37.900 38.460 -0.106 0.000 0.991 915 Y HN 0.285 nan 8.280 nan 0.000 0.556 916 L N -1.137 120.141 121.223 0.092 0.000 2.590 916 L HA 0.094 4.435 4.340 0.001 0.000 0.227 916 L C 1.923 178.972 176.870 0.298 0.000 1.099 916 L CA 0.475 55.474 54.840 0.265 0.000 0.872 916 L CB 0.151 42.290 42.059 0.134 0.000 1.088 916 L HN 0.287 nan 8.230 nan 0.000 0.479 917 K N 0.405 120.896 120.400 0.151 0.000 2.437 917 K HA 0.185 4.506 4.320 0.001 0.000 0.198 917 K C 0.385 177.010 176.600 0.042 0.000 1.024 917 K CA -0.120 56.224 56.287 0.094 0.000 1.148 917 K CB 0.332 32.874 32.500 0.071 0.000 0.860 917 K HN 0.119 nan 8.250 nan 0.000 0.515 918 M N 0.794 120.417 119.600 0.039 0.000 2.216 918 M HA 0.121 4.601 4.480 0.001 0.000 0.356 918 M C 0.352 176.597 176.300 -0.092 0.000 1.205 918 M CA 0.057 55.349 55.300 -0.014 0.000 1.122 918 M CB 1.678 34.284 32.600 0.011 0.000 1.571 918 M HN -0.039 nan 8.290 nan 0.000 0.464 919 S N 1.449 117.104 115.700 -0.074 0.000 2.596 919 S HA 0.467 4.938 4.470 0.001 0.000 0.262 919 S C 1.718 176.253 174.600 -0.107 0.000 1.218 919 S CA -0.169 57.974 58.200 -0.094 0.000 0.998 919 S CB 0.532 63.697 63.200 -0.058 0.000 1.060 919 S HN 0.606 nan 8.310 nan 0.000 0.552 920 L N 0.703 121.870 121.223 -0.093 0.000 1.908 920 L HA -0.040 4.301 4.340 0.001 0.000 0.227 920 L C 2.732 179.564 176.870 -0.065 0.000 1.087 920 L CA 2.756 57.545 54.840 -0.085 0.000 0.797 920 L CB -2.501 39.520 42.059 -0.064 0.000 0.893 920 L HN 0.946 nan 8.230 nan 0.000 0.432 921 E N 0.095 120.267 120.200 -0.047 0.000 2.209 921 E HA -0.147 4.204 4.350 0.001 0.000 0.196 921 E C 2.068 178.649 176.600 -0.032 0.000 0.993 921 E CA 2.797 59.175 56.400 -0.035 0.000 0.819 921 E CB -2.174 27.509 29.700 -0.028 0.000 0.745 921 E HN 1.144 nan 8.360 nan 0.000 0.477 922 D N 0.427 120.805 120.400 -0.036 0.000 2.191 922 D HA -0.071 4.570 4.640 0.001 0.000 0.195 922 D C 1.868 178.155 176.300 -0.022 0.000 1.003 922 D CA 2.047 56.030 54.000 -0.028 0.000 0.867 922 D CB -0.574 40.206 40.800 -0.032 0.000 0.926 922 D HN 0.958 nan 8.370 nan 0.000 0.450 923 L N -5.994 115.215 121.223 -0.025 0.000 3.358 923 L HA 0.642 4.982 4.340 0.001 0.000 0.301 923 L C 1.743 178.608 176.870 -0.008 0.000 1.276 923 L CA 0.626 55.460 54.840 -0.009 0.000 1.028 923 L CB -0.533 41.533 42.059 0.012 0.000 1.421 923 L HN 0.286 nan 8.230 nan 0.000 0.604 924 H N 0.144 119.204 119.070 -0.016 0.000 2.547 924 H HA 0.182 4.739 4.556 0.001 0.000 0.272 924 H C 2.129 177.449 175.328 -0.013 0.000 0.971 924 H CA 1.262 57.301 56.048 -0.015 0.000 1.245 924 H CB -0.001 29.748 29.762 -0.020 0.000 1.440 924 H HN 0.655 nan 8.280 nan 0.000 0.540 925 S N -0.050 115.641 115.700 -0.014 0.000 2.315 925 S HA 0.291 4.762 4.470 0.001 0.000 0.196 925 S C 1.858 176.450 174.600 -0.013 0.000 1.045 925 S CA 0.623 58.815 58.200 -0.014 0.000 1.055 925 S CB -1.206 61.986 63.200 -0.014 0.000 0.963 925 S HN 1.274 nan 8.310 nan 0.000 0.439 926 L N 2.260 123.474 121.223 -0.014 0.000 2.700 926 L HA 0.474 4.814 4.340 0.001 0.000 0.272 926 L C 0.002 176.862 176.870 -0.017 0.000 1.176 926 L CA 0.680 55.511 54.840 -0.015 0.000 0.961 926 L CB -1.810 40.240 42.059 -0.015 0.000 1.249 926 L HN 0.624 nan 8.230 nan 0.000 0.487 927 D N 2.790 123.179 120.400 -0.017 0.000 2.473 927 D HA 0.705 5.345 4.640 0.001 0.000 0.253 927 D C 0.159 176.447 176.300 -0.021 0.000 1.233 927 D CA 0.775 54.763 54.000 -0.020 0.000 0.908 927 D CB 1.362 42.151 40.800 -0.018 0.000 1.170 927 D HN 1.051 nan 8.370 nan 0.000 0.558 936 R N 0.106 120.518 120.500 -0.145 0.000 2.096 936 R HA -0.005 4.336 4.340 0.001 0.000 0.235 936 R C 2.413 178.637 176.300 -0.126 0.000 1.127 936 R CA 2.877 58.908 56.100 -0.115 0.000 0.968 936 R CB -1.778 28.475 30.300 -0.079 0.000 0.861 936 R HN 1.216 nan 8.270 nan 0.000 0.440 937 R N 0.309 120.736 120.500 -0.122 0.000 2.105 937 R HA 0.097 4.437 4.340 0.001 0.000 0.239 937 R C 2.375 178.574 176.300 -0.168 0.000 1.135 937 R CA 1.750 57.807 56.100 -0.072 0.000 0.967 937 R CB -1.194 29.128 30.300 0.037 0.000 0.861 937 R HN 0.467 nan 8.270 nan 0.000 0.442 938 L N -0.328 120.651 121.223 -0.406 0.000 2.240 938 L HA 0.236 4.577 4.340 0.001 0.000 0.211 938 L C 1.961 178.610 176.870 -0.368 0.000 1.106 938 L CA 1.314 55.786 54.840 -0.613 0.000 0.793 938 L CB 0.139 41.609 42.059 -0.981 0.000 0.927 938 L HN 0.373 nan 8.230 nan 0.000 0.446 939 L N -2.735 118.332 121.223 -0.259 0.000 2.640 939 L HA 0.067 4.408 4.340 0.001 0.000 0.230 939 L C 1.313 178.125 176.870 -0.096 0.000 1.123 939 L CA -0.115 54.620 54.840 -0.175 0.000 0.900 939 L CB 0.280 42.256 42.059 -0.138 0.000 1.146 939 L HN 0.198 nan 8.230 nan 0.000 0.484 940 C N -1.663 117.587 119.300 -0.084 0.000 4.304 940 C HA 0.203 4.664 4.460 0.001 0.000 0.455 940 C C 1.874 176.853 174.990 -0.019 0.000 1.625 940 C CA 0.486 59.479 59.018 -0.042 0.000 2.132 940 C CB -0.049 27.668 27.740 -0.039 0.000 3.225 940 C HN 0.571 nan 8.230 nan 0.000 0.669 941 D N 0.645 121.034 120.400 -0.018 0.000 2.398 941 D HA 0.598 5.238 4.640 0.001 0.000 0.210 941 D C 0.729 177.076 176.300 0.078 0.000 1.094 941 D CA 0.822 54.838 54.000 0.027 0.000 0.839 941 D CB 0.157 40.980 40.800 0.038 0.000 0.963 941 D HN 0.601 nan 8.370 nan 0.000 0.506 942 A N -0.526 122.320 122.820 0.043 0.000 2.488 942 A HA 0.481 4.802 4.320 0.001 0.000 0.249 942 A C 0.436 178.114 177.584 0.157 0.000 1.083 942 A CA 0.293 52.376 52.037 0.077 0.000 0.768 942 A CB 0.228 19.216 19.000 -0.020 0.000 1.017 942 A HN 0.666 nan 8.150 nan 0.000 0.496 943 Y N 1.854 122.190 120.300 0.061 0.000 2.652 943 Y HA 0.538 5.088 4.550 0.001 0.000 0.274 943 Y C 0.246 176.183 175.900 0.061 0.000 1.148 943 Y CA 0.080 58.225 58.100 0.076 0.000 1.219 943 Y CB 0.494 39.047 38.460 0.156 0.000 1.337 943 Y HN 0.532 nan 8.280 nan 0.000 0.490 944 M N 0.308 119.956 119.600 0.081 0.000 2.501 944 M HA 0.449 4.930 4.480 0.001 0.000 0.293 944 M C -1.776 174.542 176.300 0.030 0.000 1.192 944 M CA -0.617 54.672 55.300 -0.019 0.000 0.886 944 M CB 2.590 35.208 32.600 0.029 0.000 1.710 944 M HN 0.050 nan 8.290 nan 0.000 0.457 945 C N 3.187 122.492 119.300 0.009 0.000 2.379 945 C HA 0.724 5.185 4.460 0.001 0.000 0.323 945 C C -0.462 174.464 174.990 -0.107 0.000 1.262 945 C CA -0.832 58.152 59.018 -0.057 0.000 1.581 945 C CB 1.064 28.801 27.740 -0.004 0.000 2.221 945 C HN 0.801 nan 8.230 nan 0.000 0.497 946 M N 3.461 122.838 119.600 -0.372 0.000 2.243 946 M HA 0.483 4.964 4.480 0.001 0.000 0.324 946 M C -1.355 174.587 176.300 -0.597 0.000 1.031 946 M CA -0.223 54.814 55.300 -0.438 0.000 0.949 946 M CB 1.153 33.351 32.600 -0.670 0.000 1.615 946 M HN 0.587 nan 8.290 nan 0.000 0.430 947 Y N 1.318 121.650 120.300 0.054 0.000 2.496 947 Y HA 0.609 5.160 4.550 0.001 0.000 0.331 947 Y C 0.128 176.273 175.900 0.408 0.000 1.140 947 Y CA -0.545 57.691 58.100 0.227 0.000 1.166 947 Y CB 1.785 40.311 38.460 0.109 0.000 1.249 947 Y HN 0.612 nan 8.280 nan 0.000 0.479 948 Q N -0.667 119.407 119.800 0.455 0.000 2.565 948 Q HA 0.536 4.876 4.340 0.001 0.000 0.294 948 Q C -1.139 174.892 176.000 0.051 0.000 1.005 948 Q CA -1.269 54.625 55.803 0.152 0.000 0.771 948 Q CB 1.780 30.397 28.738 -0.201 0.000 1.486 948 Q HN 0.517 nan 8.270 nan 0.000 0.422 949 S N 0.443 116.118 115.700 -0.041 0.000 2.549 949 S HA 0.152 4.623 4.470 0.001 0.000 0.286 949 S C -1.837 172.734 174.600 -0.049 0.000 1.314 949 S CA -0.871 57.298 58.200 -0.051 0.000 1.062 949 S CB 0.229 63.382 63.200 -0.079 0.000 0.865 949 S HN 0.514 nan 8.310 nan 0.000 0.498 950 P HA 0.079 nan 4.420 nan 0.000 0.296 950 P C 0.227 177.499 177.300 -0.047 0.000 1.447 950 P CA 0.618 63.703 63.100 -0.025 0.000 0.750 950 P CB -0.036 31.656 31.700 -0.013 0.000 1.451 951 T N -2.551 111.961 114.554 -0.071 0.000 3.105 951 T HA 0.145 4.496 4.350 0.001 0.000 0.257 951 T C 1.191 175.827 174.700 -0.107 0.000 0.949 951 T CA -0.020 62.034 62.100 -0.078 0.000 0.959 951 T CB -0.096 68.731 68.868 -0.070 0.000 1.205 951 T HN 0.048 nan 8.240 nan 0.000 0.496 952 M N 3.186 122.698 119.600 -0.146 0.000 2.793 952 M HA 0.123 4.604 4.480 0.001 0.000 0.215 952 M C 0.499 176.667 176.300 -0.221 0.000 1.087 952 M CA 0.400 55.580 55.300 -0.200 0.000 1.033 952 M CB -1.341 31.099 32.600 -0.267 0.000 1.760 952 M HN 0.150 nan 8.290 nan 0.000 0.514 953 S N 1.333 116.940 115.700 -0.155 0.000 3.024 953 S HA 0.261 4.731 4.470 0.001 0.000 0.316 953 S C 0.424 174.968 174.600 -0.094 0.000 1.197 953 S CA -0.274 57.853 58.200 -0.122 0.000 1.097 953 S CB -0.406 62.745 63.200 -0.082 0.000 1.471 953 S HN 0.495 nan 8.310 nan 0.000 0.543 954 L N 3.780 124.945 121.223 -0.098 0.000 2.803 954 L HA 0.336 4.677 4.340 0.001 0.000 0.241 954 L C 0.663 177.532 176.870 -0.002 0.000 1.404 954 L CA 0.035 54.836 54.840 -0.064 0.000 1.211 954 L CB -1.424 40.581 42.059 -0.091 0.000 1.585 954 L HN 0.931 nan 8.230 nan 0.000 0.430 955 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 955 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 955 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 955 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 955 Y HN 0.000 nan 8.280 nan 0.000 0.758