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 3itm_1_D DATA FIRST_RESID 579 DATA SEQUENCE DDEYTKLLHD GIQPVAAIDS NFASFTYTPR SLPEDDTSMA ILSMLQDMNF DATA SEQUENCE INNYKIDCPT LARFCLMVKK GYRDPPYHNW MHAFSVSHFC YLLYKNLELT DATA SEQUENCE NYLEDIEIFA LFISCMCHDL DHRGTNNSFQ VASKSVLAAL YSSEGSVMER DATA SEQUENCE HHFAQAIAIL NTHGCNIFDH FSRKDYQRML DLMRDIILAT DLAHHLRIFK DATA SEQUENCE DLQKMAEVGY DRNNKQHHRL LLCLLMTSCD LSDQTKGWKT TRKIAELIYK DATA SEQUENCE EFFSQXXXEK AMGNRPMEMM DREKAYIPEL QISFMEHIAM PIYKLLQDLF DATA SEQUENCE PKAAELYERV ASNREHWTKV S 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 579 D HA 0.000 nan 4.640 nan 0.000 0.175 579 D C 0.000 176.357 176.300 0.095 0.000 2.045 579 D CA 0.000 54.033 54.000 0.055 0.000 0.868 579 D CB 0.000 40.811 40.800 0.019 0.000 0.688 580 D N 0.959 121.400 120.400 0.068 0.000 2.369 580 D HA 0.042 4.680 4.640 -0.002 0.000 0.231 580 D C 1.633 177.969 176.300 0.061 0.000 0.967 580 D CA 0.542 54.577 54.000 0.057 0.000 0.905 580 D CB 0.555 41.372 40.800 0.028 0.000 1.044 580 D HN 0.303 nan 8.370 nan 0.000 0.487 581 E N 0.048 120.282 120.200 0.056 0.000 2.187 581 E HA -0.235 4.114 4.350 -0.002 0.000 0.199 581 E C 1.770 178.421 176.600 0.086 0.000 1.004 581 E CA 1.053 57.483 56.400 0.051 0.000 0.813 581 E CB -0.070 29.651 29.700 0.034 0.000 0.736 581 E HN 0.338 nan 8.360 nan 0.000 0.468 582 Y N 0.130 120.431 120.300 0.001 0.000 2.269 582 Y HA -0.080 4.469 4.550 -0.002 0.000 0.294 582 Y C 2.478 178.393 175.900 0.026 0.000 1.120 582 Y CA 1.418 59.526 58.100 0.012 0.000 1.159 582 Y CB -0.383 38.084 38.460 0.011 0.000 1.024 582 Y HN -0.146 nan 8.280 nan 0.000 0.532 583 T N 0.390 114.963 114.554 0.030 0.000 2.802 583 T HA -0.233 4.116 4.350 -0.002 0.000 0.269 583 T C 1.704 176.355 174.700 -0.082 0.000 1.062 583 T CA 2.138 64.221 62.100 -0.029 0.000 1.133 583 T CB -0.139 68.763 68.868 0.056 0.000 0.852 583 T HN 0.336 nan 8.240 nan 0.000 0.485 584 K N 0.280 120.636 120.400 -0.073 0.000 2.067 584 K HA 0.229 4.548 4.320 -0.002 0.000 0.203 584 K C 1.433 177.990 176.600 -0.071 0.000 1.048 584 K CA 0.617 56.877 56.287 -0.046 0.000 0.954 584 K CB -0.018 32.464 32.500 -0.031 0.000 0.737 584 K HN 0.275 nan 8.250 nan 0.000 0.444 585 L N 1.685 122.833 121.223 -0.125 0.000 2.933 585 L HA 0.018 4.357 4.340 -0.002 0.000 0.258 585 L C 0.591 177.356 176.870 -0.174 0.000 1.253 585 L CA 0.196 54.969 54.840 -0.112 0.000 1.096 585 L CB -0.255 41.767 42.059 -0.062 0.000 1.432 585 L HN 0.170 nan 8.230 nan 0.000 0.418 586 L N -2.391 118.727 121.223 -0.175 0.000 2.885 586 L HA 0.096 4.434 4.340 -0.002 0.000 0.263 586 L C 2.010 178.827 176.870 -0.089 0.000 1.033 586 L CA 0.540 55.281 54.840 -0.166 0.000 1.051 586 L CB 0.055 41.944 42.059 -0.283 0.000 1.860 586 L HN 0.062 nan 8.230 nan 0.000 0.544 587 H N -0.262 118.745 119.070 -0.105 0.000 2.457 587 H HA -0.095 4.459 4.556 -0.002 0.000 0.294 587 H C 1.154 176.451 175.328 -0.052 0.000 1.064 587 H CA 1.958 57.968 56.048 -0.064 0.000 1.330 587 H CB 0.529 30.258 29.762 -0.055 0.000 1.395 587 H HN 0.294 nan 8.280 nan 0.000 0.541 588 D N -0.754 119.686 120.400 0.067 0.000 2.214 588 D HA 0.127 4.766 4.640 -0.002 0.000 0.217 588 D C 1.184 177.483 176.300 -0.001 0.000 0.973 588 D CA 1.251 55.267 54.000 0.027 0.000 0.880 588 D CB -0.428 40.375 40.800 0.006 0.000 1.031 588 D HN 0.510 nan 8.370 nan 0.000 0.468 589 G N 0.532 109.321 108.800 -0.019 0.000 2.829 589 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.628 589 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.628 589 G C -0.388 174.505 174.900 -0.012 0.000 1.412 589 G CA -0.470 44.620 45.100 -0.018 0.000 0.864 589 G HN 0.213 nan 8.290 nan 0.000 0.544 590 I N 1.334 121.899 120.570 -0.008 0.000 2.496 590 I HA 0.330 4.499 4.170 -0.002 0.000 0.285 590 I C 1.036 177.137 176.117 -0.027 0.000 1.080 590 I CA -0.048 61.245 61.300 -0.011 0.000 1.404 590 I CB 1.288 39.288 38.000 -0.001 0.000 1.403 590 I HN 0.772 nan 8.210 nan 0.000 0.539 591 Q N 8.498 128.273 119.800 -0.042 0.000 2.214 591 Q HA 0.542 4.881 4.340 -0.002 0.000 0.251 591 Q C -2.628 173.319 176.000 -0.088 0.000 0.936 591 Q CA -1.975 53.794 55.803 -0.057 0.000 0.894 591 Q CB 1.395 30.101 28.738 -0.053 0.000 1.252 591 Q HN 0.273 nan 8.270 nan 0.000 0.448 592 P HA -0.001 nan 4.420 nan 0.000 0.276 592 P C 0.553 177.760 177.300 -0.155 0.000 1.235 592 P CA -0.374 62.670 63.100 -0.093 0.000 0.772 592 P CB 1.120 32.784 31.700 -0.059 0.000 0.871 593 V N 3.368 123.160 119.914 -0.202 0.000 2.311 593 V HA -0.361 3.757 4.120 -0.002 0.000 0.256 593 V C 2.215 178.157 176.094 -0.253 0.000 1.077 593 V CA 2.952 65.043 62.300 -0.349 0.000 1.067 593 V CB -1.306 30.390 31.823 -0.211 0.000 0.659 593 V HN 0.735 nan 8.190 nan 0.000 0.451 594 A N -1.388 121.368 122.820 -0.106 0.000 2.209 594 A HA 0.253 4.572 4.320 -0.002 0.000 0.212 594 A C 2.105 179.660 177.584 -0.048 0.000 1.158 594 A CA 1.369 53.379 52.037 -0.046 0.000 0.742 594 A CB -0.370 18.622 19.000 -0.014 0.000 0.790 594 A HN 0.642 nan 8.150 nan 0.000 0.472 595 A N -0.570 122.202 122.820 -0.081 0.000 2.147 595 A HA 0.297 4.616 4.320 -0.002 0.000 0.211 595 A C 1.819 179.367 177.584 -0.060 0.000 1.160 595 A CA 0.432 52.435 52.037 -0.056 0.000 0.781 595 A CB -0.283 18.685 19.000 -0.054 0.000 0.842 595 A HN 0.436 nan 8.150 nan 0.000 0.475 596 I N -0.481 120.014 120.570 -0.124 0.000 2.193 596 I HA -0.047 4.121 4.170 -0.002 0.000 0.240 596 I C 0.496 176.630 176.117 0.028 0.000 1.084 596 I CA 1.287 62.529 61.300 -0.096 0.000 1.365 596 I CB 0.081 37.900 38.000 -0.303 0.000 1.064 596 I HN 0.358 nan 8.210 nan 0.000 0.410 597 D N -1.934 118.490 120.400 0.039 0.000 2.787 597 D HA 0.125 4.763 4.640 -0.002 0.000 0.215 597 D C 0.434 176.790 176.300 0.092 0.000 1.246 597 D CA -0.245 53.822 54.000 0.112 0.000 0.798 597 D CB 1.287 42.213 40.800 0.210 0.000 1.649 597 D HN -0.131 nan 8.370 nan 0.000 0.507 598 S N 2.063 117.815 115.700 0.087 0.000 2.440 598 S HA -0.145 4.324 4.470 -0.002 0.000 0.240 598 S C 1.134 175.786 174.600 0.088 0.000 1.014 598 S CA 1.050 59.294 58.200 0.073 0.000 0.980 598 S CB -0.337 62.903 63.200 0.067 0.000 0.775 598 S HN 0.600 nan 8.310 nan 0.000 0.499 599 N N -0.528 118.240 118.700 0.115 0.000 2.204 599 N HA 0.319 5.058 4.740 -0.002 0.000 0.219 599 N C 0.676 176.211 175.510 0.041 0.000 1.151 599 N CA -0.235 52.887 53.050 0.120 0.000 0.867 599 N CB 0.083 38.688 38.487 0.196 0.000 1.043 599 N HN 0.226 nan 8.380 nan 0.000 0.516 600 F N 1.570 121.388 119.950 -0.220 0.000 2.236 600 F HA -0.129 4.397 4.527 -0.002 0.000 0.302 600 F C 1.748 177.496 175.800 -0.087 0.000 1.073 600 F CA 1.100 58.823 58.000 -0.462 0.000 1.336 600 F CB 0.254 39.068 39.000 -0.309 0.000 1.040 600 F HN 0.015 nan 8.300 nan 0.000 0.507 601 A N -0.898 122.003 122.820 0.135 0.000 2.507 601 A HA 0.330 4.649 4.320 -0.002 0.000 0.270 601 A C 0.703 178.213 177.584 -0.123 0.000 1.318 601 A CA 0.275 52.353 52.037 0.069 0.000 0.924 601 A CB -0.517 18.540 19.000 0.095 0.000 1.061 601 A HN 0.193 nan 8.150 nan 0.000 0.516 602 S N -1.481 114.191 115.700 -0.047 0.000 2.565 602 S HA 0.541 5.009 4.470 -0.002 0.000 0.290 602 S C 0.509 175.113 174.600 0.006 0.000 1.150 602 S CA -0.516 57.651 58.200 -0.056 0.000 1.058 602 S CB 0.206 63.447 63.200 0.067 0.000 1.032 602 S HN 0.240 nan 8.310 nan 0.000 0.510 603 F N 2.365 122.360 119.950 0.074 0.000 2.307 603 F HA -0.057 4.469 4.527 -0.002 0.000 0.301 603 F C 2.836 178.720 175.800 0.140 0.000 1.076 603 F CA 1.675 59.742 58.000 0.111 0.000 1.383 603 F CB -1.055 37.992 39.000 0.079 0.000 1.055 603 F HN 0.797 nan 8.300 nan 0.000 0.526 604 T N -3.113 111.619 114.554 0.296 0.000 2.995 604 T HA -0.210 4.139 4.350 -0.002 0.000 0.269 604 T C 0.850 175.659 174.700 0.182 0.000 1.091 604 T CA 0.237 62.457 62.100 0.200 0.000 1.128 604 T CB -1.031 67.929 68.868 0.153 0.000 0.891 604 T HN 0.190 nan 8.240 nan 0.000 0.492 605 Y N 3.920 124.279 120.300 0.099 0.000 2.511 605 Y HA 0.309 4.858 4.550 -0.002 0.000 0.332 605 Y C 0.279 176.184 175.900 0.008 0.000 1.177 605 Y CA -0.391 57.735 58.100 0.043 0.000 1.422 605 Y CB 0.535 39.005 38.460 0.016 0.000 1.271 605 Y HN 0.188 nan 8.280 nan 0.000 0.550 606 T N 6.987 121.071 114.554 -0.783 0.000 2.832 606 T HA 0.252 4.600 4.350 -0.002 0.000 0.313 606 T C -1.976 172.277 174.700 -0.745 0.000 1.035 606 T CA -1.971 59.798 62.100 -0.552 0.000 0.950 606 T CB 1.137 69.805 68.868 -0.334 0.000 0.984 606 T HN 0.526 nan 8.240 nan 0.000 0.486 607 P HA -0.123 nan 4.420 nan 0.000 0.218 607 P C 1.303 178.580 177.300 -0.039 0.000 1.148 607 P CA 0.803 63.753 63.100 -0.250 0.000 0.822 607 P CB 0.213 31.654 31.700 -0.433 0.000 0.784 608 R N -0.073 120.367 120.500 -0.100 0.000 2.303 608 R HA 0.001 4.340 4.340 -0.002 0.000 0.225 608 R C 1.752 178.019 176.300 -0.055 0.000 1.114 608 R CA 1.035 57.105 56.100 -0.049 0.000 1.007 608 R CB -0.437 29.826 30.300 -0.062 0.000 0.861 608 R HN 0.240 nan 8.270 nan 0.000 0.471 609 S N 0.155 115.792 115.700 -0.105 0.000 2.575 609 S HA 0.066 4.534 4.470 -0.002 0.000 0.215 609 S C 0.298 174.892 174.600 -0.011 0.000 0.966 609 S CA -0.349 57.803 58.200 -0.080 0.000 0.911 609 S CB 0.202 63.313 63.200 -0.148 0.000 0.780 609 S HN 0.096 nan 8.310 nan 0.000 0.514 610 L N 3.567 124.817 121.223 0.045 0.000 2.410 610 L HA 0.326 4.665 4.340 -0.002 0.000 0.273 610 L C -2.547 174.329 176.870 0.010 0.000 1.152 610 L CA -1.897 52.996 54.840 0.088 0.000 0.855 610 L CB 0.006 42.170 42.059 0.175 0.000 1.129 610 L HN -0.088 nan 8.230 nan 0.000 0.463 611 P HA 0.007 nan 4.420 nan 0.000 0.266 611 P C 0.242 177.520 177.300 -0.038 0.000 1.195 611 P CA -0.012 63.084 63.100 -0.007 0.000 0.768 611 P CB 0.555 32.258 31.700 0.004 0.000 0.838 612 E N 1.667 121.854 120.200 -0.022 0.000 2.130 612 E HA -0.292 4.057 4.350 -0.002 0.000 0.196 612 E C 0.937 177.540 176.600 0.004 0.000 0.998 612 E CA 1.552 57.950 56.400 -0.003 0.000 0.806 612 E CB -0.131 29.598 29.700 0.047 0.000 0.738 612 E HN 0.383 nan 8.360 nan 0.000 0.459 613 D N -0.041 120.358 120.400 -0.002 0.000 2.312 613 D HA -0.092 4.547 4.640 -0.002 0.000 0.211 613 D C 0.639 176.933 176.300 -0.011 0.000 0.964 613 D CA 0.701 54.700 54.000 -0.002 0.000 0.877 613 D CB -0.032 40.767 40.800 -0.000 0.000 0.924 613 D HN 0.227 nan 8.370 nan 0.000 0.515 614 D N -1.566 118.815 120.400 -0.031 0.000 2.360 614 D HA -0.025 4.614 4.640 -0.002 0.000 0.210 614 D C 1.959 178.213 176.300 -0.077 0.000 1.047 614 D CA 0.468 54.449 54.000 -0.032 0.000 0.854 614 D CB 0.016 40.809 40.800 -0.012 0.000 0.936 614 D HN 0.241 nan 8.370 nan 0.000 0.514 615 T N -2.406 112.050 114.554 -0.164 0.000 2.867 615 T HA -0.075 4.273 4.350 -0.002 0.000 0.268 615 T C 2.103 176.802 174.700 -0.000 0.000 1.057 615 T CA 0.952 62.794 62.100 -0.430 0.000 1.136 615 T CB -0.237 68.180 68.868 -0.752 0.000 0.874 615 T HN -0.130 nan 8.240 nan 0.000 0.466 616 S N 1.194 116.962 115.700 0.113 0.000 2.353 616 S HA -0.014 4.454 4.470 -0.002 0.000 0.222 616 S C 1.987 176.685 174.600 0.164 0.000 1.035 616 S CA 1.542 59.841 58.200 0.165 0.000 1.025 616 S CB -0.527 62.715 63.200 0.069 0.000 0.902 616 S HN 0.510 nan 8.310 nan 0.000 0.440 617 M N 1.070 120.726 119.600 0.092 0.000 2.213 617 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 617 M C 2.049 178.400 176.300 0.086 0.000 1.062 617 M CA 1.482 56.824 55.300 0.070 0.000 1.105 617 M CB -0.348 32.266 32.600 0.023 0.000 1.385 617 M HN 0.376 nan 8.290 nan 0.000 0.417 618 A N 0.795 123.693 122.820 0.130 0.000 1.968 618 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 618 A C 1.839 179.626 177.584 0.337 0.000 1.169 618 A CA 0.906 53.059 52.037 0.193 0.000 0.638 618 A CB -0.632 18.593 19.000 0.375 0.000 0.812 618 A HN 0.517 nan 8.150 nan 0.000 0.446 619 I N 0.440 121.302 120.570 0.486 0.000 2.118 619 I HA -0.279 3.890 4.170 -0.002 0.000 0.241 619 I C 2.465 178.760 176.117 0.296 0.000 1.070 619 I CA 1.488 63.105 61.300 0.528 0.000 1.327 619 I CB -1.466 36.908 38.000 0.623 0.000 1.034 619 I HN 0.317 nan 8.210 nan 0.000 0.405 620 L N -0.085 121.267 121.223 0.215 0.000 2.083 620 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 620 L C 2.637 179.526 176.870 0.031 0.000 1.083 620 L CA 1.080 55.996 54.840 0.127 0.000 0.752 620 L CB -0.730 41.395 42.059 0.111 0.000 0.899 620 L HN 0.186 nan 8.230 nan 0.000 0.433 621 S N -0.165 115.525 115.700 -0.017 0.000 2.368 621 S HA -0.155 4.313 4.470 -0.002 0.000 0.225 621 S C 2.024 176.529 174.600 -0.158 0.000 1.030 621 S CA 1.462 59.591 58.200 -0.119 0.000 0.999 621 S CB -0.182 62.872 63.200 -0.243 0.000 0.844 621 S HN 0.322 nan 8.310 nan 0.000 0.459 622 M N 0.641 120.135 119.600 -0.177 0.000 2.132 622 M HA -0.038 4.441 4.480 -0.002 0.000 0.263 622 M C 1.972 178.139 176.300 -0.222 0.000 1.065 622 M CA 1.321 56.446 55.300 -0.291 0.000 1.122 622 M CB -0.569 31.854 32.600 -0.295 0.000 1.365 622 M HN 0.251 nan 8.290 nan 0.000 0.411 623 L N -0.448 120.636 121.223 -0.231 0.000 2.131 623 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 623 L C 2.602 179.371 176.870 -0.169 0.000 1.092 623 L CA 1.296 55.991 54.840 -0.242 0.000 0.759 623 L CB -0.595 41.410 42.059 -0.090 0.000 0.903 623 L HN 0.428 nan 8.230 nan 0.000 0.435 624 Q N 0.043 119.786 119.800 -0.095 0.000 2.096 624 Q HA -0.239 4.100 4.340 -0.002 0.000 0.197 624 Q C 1.762 177.708 176.000 -0.090 0.000 0.964 624 Q CA 1.739 57.501 55.803 -0.070 0.000 0.838 624 Q CB 0.105 28.825 28.738 -0.031 0.000 0.906 624 Q HN 0.393 nan 8.270 nan 0.000 0.444 625 D N -0.271 120.091 120.400 -0.063 0.000 2.221 625 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 625 D C 1.472 177.744 176.300 -0.047 0.000 0.982 625 D CA 1.110 55.110 54.000 -0.001 0.000 0.857 625 D CB 0.117 40.990 40.800 0.121 0.000 0.934 625 D HN 0.281 nan 8.370 nan 0.000 0.475 626 M N -0.494 118.967 119.600 -0.231 0.000 2.659 626 M HA 0.058 4.537 4.480 -0.002 0.000 0.243 626 M C 0.103 175.983 176.300 -0.700 0.000 1.111 626 M CA 0.267 55.180 55.300 -0.645 0.000 1.070 626 M CB 0.261 32.053 32.600 -1.346 0.000 1.525 626 M HN -0.009 nan 8.290 nan 0.000 0.517 627 N N -1.707 116.779 118.700 -0.358 0.000 2.925 627 N HA -0.203 4.536 4.740 -0.002 0.000 0.244 627 N C 0.392 175.858 175.510 -0.073 0.000 1.000 627 N CA 1.085 54.024 53.050 -0.185 0.000 0.895 627 N CB -2.026 36.390 38.487 -0.119 0.000 1.119 627 N HN 0.454 nan 8.380 nan 0.000 0.569 628 F N 0.613 120.467 119.950 -0.161 0.000 2.293 628 F HA 0.055 4.581 4.527 -0.002 0.000 0.297 628 F C 2.410 178.214 175.800 0.006 0.000 1.089 628 F CA 0.382 58.275 58.000 -0.177 0.000 1.377 628 F CB -0.016 38.567 39.000 -0.695 0.000 1.051 628 F HN -0.014 nan 8.300 nan 0.000 0.511 629 I N 0.351 121.020 120.570 0.166 0.000 2.142 629 I HA -0.321 3.848 4.170 -0.002 0.000 0.240 629 I C 2.256 178.486 176.117 0.188 0.000 1.078 629 I CA 1.361 62.773 61.300 0.188 0.000 1.343 629 I CB -0.677 37.393 38.000 0.117 0.000 1.046 629 I HN 0.096 nan 8.210 nan 0.000 0.405 630 N N 0.599 119.369 118.700 0.116 0.000 2.058 630 N HA -0.172 4.566 4.740 -0.002 0.000 0.191 630 N C 1.675 177.234 175.510 0.082 0.000 1.037 630 N CA 1.419 54.521 53.050 0.086 0.000 0.848 630 N CB -0.329 38.180 38.487 0.038 0.000 1.021 630 N HN 0.333 nan 8.380 nan 0.000 0.422 631 N N 0.222 118.956 118.700 0.058 0.000 2.166 631 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 631 N C 0.767 176.150 175.510 -0.211 0.000 1.019 631 N CA 0.956 53.954 53.050 -0.088 0.000 0.856 631 N CB -0.322 38.090 38.487 -0.125 0.000 0.993 631 N HN 0.406 nan 8.380 nan 0.000 0.426 632 Y N 0.416 120.826 120.300 0.184 0.000 2.493 632 Y HA 0.249 4.798 4.550 -0.002 0.000 0.275 632 Y C 0.167 176.268 175.900 0.335 0.000 1.183 632 Y CA -0.349 57.892 58.100 0.235 0.000 1.258 632 Y CB 0.021 38.716 38.460 0.393 0.000 1.108 632 Y HN -0.187 nan 8.280 nan 0.000 0.521 633 K N 0.694 121.298 120.400 0.339 0.000 3.311 633 K HA -0.228 4.091 4.320 -0.002 0.000 0.270 633 K C -0.776 176.084 176.600 0.434 0.000 0.927 633 K CA 0.257 56.731 56.287 0.311 0.000 0.706 633 K CB -1.658 31.004 32.500 0.269 0.000 1.418 633 K HN 0.313 nan 8.250 nan 0.000 0.459 634 I N 1.134 121.977 120.570 0.454 0.000 2.533 634 I HA -0.036 4.133 4.170 -0.002 0.000 0.284 634 I C 0.844 177.083 176.117 0.205 0.000 1.109 634 I CA -0.069 61.496 61.300 0.442 0.000 1.412 634 I CB 0.605 38.840 38.000 0.392 0.000 1.396 634 I HN 0.139 nan 8.210 nan 0.000 0.543 635 D N 4.464 124.917 120.400 0.090 0.000 2.493 635 D HA -0.010 4.629 4.640 -0.002 0.000 0.240 635 D C 0.642 176.991 176.300 0.082 0.000 1.142 635 D CA 0.210 54.234 54.000 0.040 0.000 0.872 635 D CB 0.814 41.596 40.800 -0.029 0.000 1.173 635 D HN 0.606 nan 8.370 nan 0.000 0.467 636 C N 4.628 123.976 119.300 0.081 0.000 2.492 636 C HA 0.059 4.517 4.460 -0.002 0.000 0.279 636 C C -0.512 174.547 174.990 0.116 0.000 1.335 636 C CA 0.063 59.138 59.018 0.095 0.000 1.734 636 C CB -1.077 26.705 27.740 0.070 0.000 2.027 636 C HN 0.725 nan 8.230 nan 0.000 0.496 637 P HA -0.110 nan 4.420 nan 0.000 0.216 637 P C 1.504 178.940 177.300 0.226 0.000 1.153 637 P CA 1.901 65.133 63.100 0.220 0.000 0.858 637 P CB -0.251 31.570 31.700 0.201 0.000 0.789 638 T N -0.378 114.249 114.554 0.121 0.000 2.777 638 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 638 T C 1.662 176.435 174.700 0.123 0.000 1.040 638 T CA 0.889 63.035 62.100 0.076 0.000 1.141 638 T CB -0.862 68.011 68.868 0.008 0.000 0.868 638 T HN -0.003 nan 8.240 nan 0.000 0.444 639 L N 1.322 122.629 121.223 0.140 0.000 2.083 639 L HA 0.105 4.444 4.340 -0.002 0.000 0.209 639 L C 2.546 179.569 176.870 0.254 0.000 1.083 639 L CA 1.642 56.598 54.840 0.193 0.000 0.752 639 L CB -1.002 41.167 42.059 0.185 0.000 0.899 639 L HN 0.213 nan 8.230 nan 0.000 0.433 640 A N -0.250 122.708 122.820 0.230 0.000 1.845 640 A HA -0.239 4.080 4.320 -0.002 0.000 0.215 640 A C 2.411 180.140 177.584 0.242 0.000 1.195 640 A CA 1.927 54.112 52.037 0.247 0.000 0.616 640 A CB -0.589 18.582 19.000 0.285 0.000 0.832 640 A HN 0.475 nan 8.150 nan 0.000 0.443 641 R N -1.883 118.749 120.500 0.220 0.000 2.096 641 R HA -0.170 4.168 4.340 -0.002 0.000 0.240 641 R C 2.054 178.397 176.300 0.072 0.000 1.139 641 R CA 1.746 57.885 56.100 0.065 0.000 0.952 641 R CB -0.611 29.663 30.300 -0.044 0.000 0.854 641 R HN 0.618 nan 8.270 nan 0.000 0.436 642 F N 0.788 120.731 119.950 -0.011 0.000 2.102 642 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 642 F C 2.415 178.213 175.800 -0.004 0.000 1.105 642 F CA 1.359 59.342 58.000 -0.029 0.000 1.239 642 F CB -0.702 38.270 39.000 -0.047 0.000 0.991 642 F HN 0.015 nan 8.300 nan 0.000 0.474 643 C N 0.358 119.691 119.300 0.055 0.000 2.429 643 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 643 C C 2.706 177.580 174.990 -0.195 0.000 1.262 643 C CA 0.899 59.897 59.018 -0.032 0.000 1.733 643 C CB -1.548 26.304 27.740 0.187 0.000 2.010 643 C HN 0.531 nan 8.230 nan 0.000 0.483 644 L N -0.368 120.785 121.223 -0.118 0.000 2.109 644 L HA -0.032 4.306 4.340 -0.002 0.000 0.207 644 L C 2.354 179.089 176.870 -0.225 0.000 1.086 644 L CA 1.675 56.420 54.840 -0.158 0.000 0.760 644 L CB -1.295 40.738 42.059 -0.044 0.000 0.910 644 L HN 0.268 nan 8.230 nan 0.000 0.437 645 M N -1.042 118.425 119.600 -0.221 0.000 2.086 645 M HA -0.128 4.350 4.480 -0.002 0.000 0.261 645 M C 2.215 178.340 176.300 -0.292 0.000 1.067 645 M CA 1.482 56.646 55.300 -0.228 0.000 1.116 645 M CB -0.476 32.003 32.600 -0.201 0.000 1.348 645 M HN -0.001 nan 8.290 nan 0.000 0.407 646 V N -0.137 119.522 119.914 -0.424 0.000 2.295 646 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 646 V C 2.354 178.298 176.094 -0.249 0.000 1.049 646 V CA 2.072 64.163 62.300 -0.349 0.000 1.024 646 V CB -0.871 30.706 31.823 -0.409 0.000 0.648 646 V HN 0.511 nan 8.190 nan 0.000 0.447 647 K N 0.346 120.401 120.400 -0.575 0.000 2.074 647 K HA -0.287 4.031 4.320 -0.002 0.000 0.209 647 K C 2.270 178.682 176.600 -0.314 0.000 1.048 647 K CA 2.132 57.900 56.287 -0.864 0.000 0.926 647 K CB -0.177 31.580 32.500 -1.238 0.000 0.713 647 K HN 0.369 nan 8.250 nan 0.000 0.444 648 K N -0.607 119.647 120.400 -0.242 0.000 2.211 648 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 648 K C 1.808 178.368 176.600 -0.066 0.000 1.050 648 K CA 1.297 57.507 56.287 -0.130 0.000 0.945 648 K CB -0.108 32.316 32.500 -0.127 0.000 0.732 648 K HN 0.323 nan 8.250 nan 0.000 0.451 649 G N -0.540 108.210 108.800 -0.083 0.000 2.572 649 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.216 649 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.216 649 G C -0.134 174.703 174.900 -0.104 0.000 1.133 649 G CA -0.022 45.017 45.100 -0.101 0.000 0.791 649 G HN 0.164 nan 8.290 nan 0.000 0.538 650 Y N 1.484 121.780 120.300 -0.007 0.000 2.425 650 Y HA 0.265 4.814 4.550 -0.002 0.000 0.331 650 Y C 1.475 177.410 175.900 0.058 0.000 1.157 650 Y CA -0.388 57.752 58.100 0.066 0.000 1.372 650 Y CB 0.641 39.190 38.460 0.148 0.000 1.253 650 Y HN -0.049 nan 8.280 nan 0.000 0.536 651 R N 0.986 121.608 120.500 0.204 0.000 2.747 651 R HA 0.041 4.380 4.340 -0.002 0.000 0.278 651 R C -0.555 175.862 176.300 0.195 0.000 1.153 651 R CA -0.258 55.936 56.100 0.157 0.000 1.206 651 R CB 0.300 30.673 30.300 0.122 0.000 1.161 651 R HN 0.605 nan 8.270 nan 0.000 0.589 652 D N 0.872 121.353 120.400 0.135 0.000 2.963 652 D HA 0.231 4.870 4.640 -0.002 0.000 0.361 652 D C -2.081 174.279 176.300 0.099 0.000 1.317 652 D CA -1.440 52.631 54.000 0.119 0.000 0.832 652 D CB 0.254 41.111 40.800 0.095 0.000 1.135 652 D HN 0.242 nan 8.370 nan 0.000 0.476 653 P HA 0.211 nan 4.420 nan 0.000 0.272 653 P C -2.017 175.340 177.300 0.095 0.000 1.240 653 P CA -1.060 62.101 63.100 0.102 0.000 0.791 653 P CB 0.789 32.562 31.700 0.122 0.000 0.978 654 P HA -0.182 nan 4.420 nan 0.000 0.217 654 P C 1.207 178.586 177.300 0.133 0.000 1.151 654 P CA 1.649 64.817 63.100 0.113 0.000 0.849 654 P CB -0.157 31.620 31.700 0.128 0.000 0.787 655 Y N -2.054 118.225 120.300 -0.036 0.000 2.740 655 Y HA 0.196 4.745 4.550 -0.002 0.000 0.257 655 Y C 0.900 176.623 175.900 -0.294 0.000 1.064 655 Y CA 0.342 58.343 58.100 -0.165 0.000 1.351 655 Y CB -0.569 37.751 38.460 -0.234 0.000 1.439 655 Y HN -0.174 nan 8.280 nan 0.000 0.488 656 H N 2.419 121.286 119.070 -0.338 0.000 3.680 656 H HA 0.154 4.708 4.556 -0.002 0.000 0.204 656 H C -0.630 174.630 175.328 -0.114 0.000 1.738 656 H CA 0.164 55.943 56.048 -0.448 0.000 1.409 656 H CB -1.123 28.290 29.762 -0.582 0.000 1.730 656 H HN 0.367 nan 8.280 nan 0.000 0.684 657 N N -1.484 117.180 118.700 -0.061 0.000 3.002 657 N HA -0.025 4.714 4.740 -0.002 0.000 0.331 657 N C 0.963 176.358 175.510 -0.191 0.000 1.384 657 N CA -1.142 51.934 53.050 0.044 0.000 0.780 657 N CB 0.093 38.610 38.487 0.049 0.000 1.492 657 N HN 0.361 nan 8.380 nan 0.000 0.608 658 W N 0.022 121.083 121.300 -0.398 0.000 2.335 658 W HA -0.218 4.441 4.660 -0.002 0.000 0.311 658 W C 1.378 177.738 176.519 -0.265 0.000 1.213 658 W CA 1.423 58.431 57.345 -0.560 0.000 1.274 658 W CB -0.082 29.214 29.460 -0.272 0.000 1.148 658 W HN 0.510 nan 8.180 nan 0.000 0.498 659 M N 0.464 119.853 119.600 -0.353 0.000 2.149 659 M HA -0.246 4.233 4.480 -0.002 0.000 0.261 659 M C 2.178 178.288 176.300 -0.318 0.000 1.064 659 M CA 2.426 57.515 55.300 -0.353 0.000 1.102 659 M CB -1.083 31.436 32.600 -0.135 0.000 1.369 659 M HN 0.154 nan 8.290 nan 0.000 0.408 660 H N -0.284 118.545 119.070 -0.403 0.000 2.267 660 H HA -0.099 4.455 4.556 -0.002 0.000 0.297 660 H C 1.814 176.920 175.328 -0.371 0.000 1.080 660 H CA 2.672 58.456 56.048 -0.439 0.000 1.278 660 H CB -0.535 28.853 29.762 -0.624 0.000 1.365 660 H HN 0.363 nan 8.280 nan 0.000 0.489 661 A N 0.180 122.637 122.820 -0.605 0.000 1.892 661 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 661 A C 2.485 179.677 177.584 -0.654 0.000 1.188 661 A CA 1.744 53.446 52.037 -0.558 0.000 0.631 661 A CB -1.461 17.245 19.000 -0.490 0.000 0.822 661 A HN 0.612 nan 8.150 nan 0.000 0.447 662 F N 2.011 121.261 119.950 -1.165 0.000 2.126 662 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 662 F C 2.707 178.255 175.800 -0.421 0.000 1.096 662 F CA 2.090 59.514 58.000 -0.959 0.000 1.255 662 F CB -0.411 37.900 39.000 -1.149 0.000 0.997 662 F HN 0.317 nan 8.300 nan 0.000 0.479 663 S N -0.558 114.820 115.700 -0.537 0.000 2.406 663 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 663 S C 1.986 176.412 174.600 -0.291 0.000 1.020 663 S CA 1.169 59.120 58.200 -0.416 0.000 0.965 663 S CB -1.121 61.941 63.200 -0.229 0.000 0.798 663 S HN 0.201 nan 8.310 nan 0.000 0.488 664 V N 1.947 121.642 119.914 -0.365 0.000 2.307 664 V HA -0.125 3.993 4.120 -0.002 0.000 0.245 664 V C 2.924 178.931 176.094 -0.145 0.000 1.045 664 V CA 2.055 64.213 62.300 -0.238 0.000 1.024 664 V CB -1.249 30.390 31.823 -0.305 0.000 0.651 664 V HN 0.542 nan 8.190 nan 0.000 0.449 665 S N -1.227 114.301 115.700 -0.285 0.000 2.370 665 S HA -0.267 4.202 4.470 -0.002 0.000 0.226 665 S C 2.013 176.567 174.600 -0.077 0.000 1.033 665 S CA 1.764 59.751 58.200 -0.356 0.000 1.011 665 S CB -0.525 62.365 63.200 -0.516 0.000 0.852 665 S HN 0.753 nan 8.310 nan 0.000 0.457 666 H N -0.473 118.423 119.070 -0.290 0.000 2.353 666 H HA -0.078 4.476 4.556 -0.002 0.000 0.300 666 H C 2.074 177.451 175.328 0.080 0.000 1.090 666 H CA 1.483 57.422 56.048 -0.182 0.000 1.327 666 H CB -0.382 29.089 29.762 -0.485 0.000 1.383 666 H HN 0.429 nan 8.280 nan 0.000 0.508 667 F N 1.058 120.970 119.950 -0.064 0.000 2.171 667 F HA -0.184 4.341 4.527 -0.002 0.000 0.300 667 F C 2.991 178.797 175.800 0.010 0.000 1.090 667 F CA 1.303 59.294 58.000 -0.014 0.000 1.293 667 F CB -0.973 38.051 39.000 0.040 0.000 1.013 667 F HN 0.309 nan 8.300 nan 0.000 0.486 668 C N -0.243 119.128 119.300 0.118 0.000 2.413 668 C HA -0.262 4.197 4.460 -0.002 0.000 0.276 668 C C 2.771 177.829 174.990 0.114 0.000 1.236 668 C CA 1.507 60.599 59.018 0.124 0.000 1.735 668 C CB -1.639 26.239 27.740 0.230 0.000 2.031 668 C HN 0.634 nan 8.230 nan 0.000 0.474 669 Y N 1.253 121.583 120.300 0.050 0.000 2.165 669 Y HA -0.109 4.439 4.550 -0.002 0.000 0.286 669 Y C 2.130 177.922 175.900 -0.180 0.000 1.155 669 Y CA 2.023 60.110 58.100 -0.021 0.000 1.164 669 Y CB -0.471 37.985 38.460 -0.007 0.000 0.978 669 Y HN 0.334 nan 8.280 nan 0.000 0.513 670 L N -0.419 120.577 121.223 -0.378 0.000 2.083 670 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 670 L C 2.361 178.863 176.870 -0.613 0.000 1.083 670 L CA 1.144 55.617 54.840 -0.613 0.000 0.752 670 L CB -0.533 41.138 42.059 -0.647 0.000 0.899 670 L HN 0.329 nan 8.230 nan 0.000 0.433 671 L N -1.867 119.057 121.223 -0.498 0.000 2.056 671 L HA -0.245 4.093 4.340 -0.002 0.000 0.207 671 L C 2.588 179.276 176.870 -0.305 0.000 1.078 671 L CA 1.111 55.717 54.840 -0.391 0.000 0.749 671 L CB -0.754 41.095 42.059 -0.350 0.000 0.901 671 L HN 0.152 nan 8.230 nan 0.000 0.433 672 Y N 1.351 121.447 120.300 -0.339 0.000 2.081 672 Y HA -0.313 4.236 4.550 -0.002 0.000 0.280 672 Y C 2.595 178.283 175.900 -0.352 0.000 1.163 672 Y CA 1.740 59.666 58.100 -0.290 0.000 1.135 672 Y CB -0.037 38.256 38.460 -0.279 0.000 0.970 672 Y HN -0.059 nan 8.280 nan 0.000 0.498 673 K N 0.346 120.465 120.400 -0.470 0.000 2.057 673 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 673 K C 1.658 178.004 176.600 -0.422 0.000 1.050 673 K CA 1.634 57.614 56.287 -0.512 0.000 0.935 673 K CB -0.581 31.586 32.500 -0.554 0.000 0.715 673 K HN 0.496 nan 8.250 nan 0.000 0.439 674 N N 0.107 118.548 118.700 -0.431 0.000 2.388 674 N HA 0.053 4.791 4.740 -0.002 0.000 0.176 674 N C 1.406 176.800 175.510 -0.193 0.000 1.062 674 N CA 0.402 53.255 53.050 -0.329 0.000 0.895 674 N CB 0.524 38.707 38.487 -0.507 0.000 1.018 674 N HN 0.116 nan 8.380 nan 0.000 0.456 675 L N 1.378 122.450 121.223 -0.252 0.000 2.640 675 L HA 0.164 4.502 4.340 -0.002 0.000 0.230 675 L C -0.129 176.664 176.870 -0.128 0.000 1.123 675 L CA -0.049 54.654 54.840 -0.230 0.000 0.900 675 L CB -0.325 41.390 42.059 -0.573 0.000 1.146 675 L HN 0.132 nan 8.230 nan 0.000 0.484 676 E N 0.780 120.861 120.200 -0.198 0.000 2.369 676 E HA -0.250 4.099 4.350 -0.002 0.000 0.165 676 E C 0.257 176.870 176.600 0.021 0.000 1.622 676 E CA 0.199 56.496 56.400 -0.172 0.000 0.660 676 E CB -1.685 27.959 29.700 -0.092 0.000 1.085 676 E HN 0.547 nan 8.360 nan 0.000 0.346 677 L N 1.070 122.242 121.223 -0.085 0.000 2.275 677 L HA -0.103 4.235 4.340 -0.002 0.000 0.215 677 L C 2.384 179.420 176.870 0.276 0.000 1.119 677 L CA 1.713 56.636 54.840 0.138 0.000 0.790 677 L CB -0.387 41.731 42.059 0.099 0.000 0.919 677 L HN 0.461 nan 8.230 nan 0.000 0.443 678 T N -1.388 113.251 114.554 0.142 0.000 2.977 678 T HA -0.101 4.248 4.350 -0.002 0.000 0.271 678 T C 1.498 176.295 174.700 0.161 0.000 1.105 678 T CA 0.848 63.062 62.100 0.190 0.000 1.116 678 T CB -0.267 68.669 68.868 0.114 0.000 0.878 678 T HN 0.303 nan 8.240 nan 0.000 0.509 679 N N 0.198 118.985 118.700 0.145 0.000 2.467 679 N HA 0.072 4.811 4.740 -0.002 0.000 0.184 679 N C 0.554 175.977 175.510 -0.144 0.000 1.106 679 N CA 0.609 53.644 53.050 -0.024 0.000 0.892 679 N CB 0.037 38.444 38.487 -0.133 0.000 0.969 679 N HN 0.534 nan 8.380 nan 0.000 0.454 680 Y N -0.551 119.850 120.300 0.169 0.000 2.638 680 Y HA 0.389 4.938 4.550 -0.002 0.000 0.275 680 Y C 0.703 176.732 175.900 0.215 0.000 1.122 680 Y CA -0.092 58.135 58.100 0.211 0.000 1.266 680 Y CB 0.732 39.246 38.460 0.091 0.000 1.317 680 Y HN -0.196 nan 8.280 nan 0.000 0.501 681 L N 0.127 121.584 121.223 0.389 0.000 2.309 681 L HA 0.413 4.752 4.340 -0.002 0.000 0.261 681 L C -0.368 176.731 176.870 0.382 0.000 1.021 681 L CA -1.292 53.792 54.840 0.407 0.000 0.823 681 L CB 1.743 44.007 42.059 0.342 0.000 1.366 681 L HN -0.095 nan 8.230 nan 0.000 0.423 682 E N 0.071 120.492 120.200 0.368 0.000 2.371 682 E HA 0.058 4.407 4.350 -0.002 0.000 0.257 682 E C -0.405 176.366 176.600 0.285 0.000 1.134 682 E CA -0.478 56.082 56.400 0.266 0.000 0.919 682 E CB 1.052 30.859 29.700 0.179 0.000 1.025 682 E HN 0.498 nan 8.360 nan 0.000 0.438 683 D N 0.754 121.330 120.400 0.293 0.000 2.144 683 D HA -0.114 4.524 4.640 -0.002 0.000 0.200 683 D C 1.813 178.251 176.300 0.229 0.000 0.978 683 D CA 0.732 54.959 54.000 0.379 0.000 0.833 683 D CB 0.079 41.164 40.800 0.475 0.000 0.961 683 D HN 0.404 nan 8.370 nan 0.000 0.470 684 I N 1.217 121.896 120.570 0.182 0.000 2.286 684 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 684 I C 2.019 178.164 176.117 0.046 0.000 1.115 684 I CA 1.341 62.662 61.300 0.035 0.000 1.392 684 I CB 0.112 38.107 38.000 -0.010 0.000 1.065 684 I HN -0.043 nan 8.210 nan 0.000 0.418 685 E N 0.553 120.827 120.200 0.124 0.000 2.077 685 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 685 E C 2.121 178.834 176.600 0.190 0.000 0.989 685 E CA 1.714 58.206 56.400 0.154 0.000 0.800 685 E CB -0.123 29.714 29.700 0.228 0.000 0.746 685 E HN 0.529 nan 8.360 nan 0.000 0.452 686 I N 0.461 121.181 120.570 0.250 0.000 2.202 686 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 686 I C 2.228 178.529 176.117 0.307 0.000 1.091 686 I CA 1.013 62.507 61.300 0.323 0.000 1.368 686 I CB -0.340 37.944 38.000 0.472 0.000 1.058 686 I HN 0.095 nan 8.210 nan 0.000 0.410 687 F N 1.513 121.331 119.950 -0.220 0.000 2.087 687 F HA -0.412 4.114 4.527 -0.002 0.000 0.299 687 F C 2.579 178.378 175.800 -0.002 0.000 1.100 687 F CA 1.252 59.015 58.000 -0.394 0.000 1.226 687 F CB 0.003 38.536 39.000 -0.777 0.000 0.983 687 F HN 0.110 nan 8.300 nan 0.000 0.479 688 A N -0.196 122.708 122.820 0.140 0.000 1.969 688 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 688 A C 1.860 179.544 177.584 0.166 0.000 1.169 688 A CA 1.436 53.507 52.037 0.058 0.000 0.635 688 A CB -0.901 18.084 19.000 -0.024 0.000 0.810 688 A HN 0.484 nan 8.150 nan 0.000 0.445 689 L N -1.569 119.781 121.223 0.212 0.000 2.027 689 L HA -0.049 4.289 4.340 -0.002 0.000 0.206 689 L C 2.171 179.191 176.870 0.251 0.000 1.074 689 L CA 2.206 57.167 54.840 0.202 0.000 0.745 689 L CB -0.790 41.389 42.059 0.200 0.000 0.898 689 L HN 0.411 nan 8.230 nan 0.000 0.433 690 F N -0.379 119.717 119.950 0.244 0.000 2.102 690 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 690 F C 2.205 178.195 175.800 0.318 0.000 1.105 690 F CA 1.582 59.753 58.000 0.285 0.000 1.239 690 F CB -0.080 39.136 39.000 0.360 0.000 0.991 690 F HN 0.054 nan 8.300 nan 0.000 0.474 691 I N -0.373 120.481 120.570 0.474 0.000 2.315 691 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 691 I C 2.544 178.829 176.117 0.280 0.000 1.117 691 I CA 1.169 62.722 61.300 0.421 0.000 1.404 691 I CB -1.666 36.581 38.000 0.411 0.000 1.071 691 I HN 0.111 nan 8.210 nan 0.000 0.419 692 S N 0.270 116.103 115.700 0.221 0.000 2.370 692 S HA -0.217 4.251 4.470 -0.002 0.000 0.226 692 S C 2.278 176.992 174.600 0.190 0.000 1.033 692 S CA 1.647 59.963 58.200 0.194 0.000 1.011 692 S CB -0.370 62.909 63.200 0.132 0.000 0.852 692 S HN 0.478 nan 8.310 nan 0.000 0.457 693 C N 1.304 120.648 119.300 0.074 0.000 2.413 693 C HA -0.050 4.409 4.460 -0.002 0.000 0.276 693 C C 2.641 177.745 174.990 0.190 0.000 1.248 693 C CA 0.742 59.785 59.018 0.042 0.000 1.742 693 C CB -1.275 26.367 27.740 -0.163 0.000 2.017 693 C HN 0.589 nan 8.230 nan 0.000 0.481 694 M N -0.667 118.985 119.600 0.087 0.000 2.149 694 M HA -0.193 4.285 4.480 -0.002 0.000 0.261 694 M C 1.940 178.488 176.300 0.413 0.000 1.064 694 M CA 1.647 57.099 55.300 0.254 0.000 1.102 694 M CB -0.428 32.365 32.600 0.323 0.000 1.369 694 M HN 0.461 nan 8.290 nan 0.000 0.408 695 C N -0.896 118.613 119.300 0.348 0.000 2.912 695 C HA 0.065 4.524 4.460 -0.002 0.000 0.274 695 C C 2.419 177.533 174.990 0.207 0.000 1.248 695 C CA -0.205 58.991 59.018 0.296 0.000 1.694 695 C CB -1.383 26.521 27.740 0.272 0.000 2.024 695 C HN 0.579 nan 8.230 nan 0.000 0.605 696 H N -0.258 118.904 119.070 0.152 0.000 2.491 696 H HA -0.012 4.543 4.556 -0.002 0.000 0.290 696 H C 0.277 175.405 175.328 -0.333 0.000 1.050 696 H CA 1.201 57.228 56.048 -0.036 0.000 1.309 696 H CB -0.321 29.439 29.762 -0.005 0.000 1.392 696 H HN 0.335 nan 8.280 nan 0.000 0.554 697 D N 0.607 120.687 120.400 -0.534 0.000 2.402 697 D HA 0.144 4.783 4.640 -0.002 0.000 0.216 697 D C 2.081 178.418 176.300 0.062 0.000 1.128 697 D CA -0.210 53.675 54.000 -0.191 0.000 0.833 697 D CB 0.451 41.303 40.800 0.087 0.000 0.971 697 D HN 0.316 nan 8.370 nan 0.000 0.503 698 L N 0.207 121.375 121.223 -0.092 0.000 2.129 698 L HA -0.183 4.155 4.340 -0.002 0.000 0.212 698 L C 1.322 178.189 176.870 -0.005 0.000 1.087 698 L CA 1.257 55.902 54.840 -0.325 0.000 0.757 698 L CB 0.055 41.984 42.059 -0.216 0.000 0.896 698 L HN -0.114 nan 8.230 nan 0.000 0.434 699 D N -1.758 118.814 120.400 0.287 0.000 2.643 699 D HA 0.034 4.673 4.640 -0.002 0.000 0.244 699 D C 0.066 176.383 176.300 0.028 0.000 1.257 699 D CA -0.322 53.647 54.000 -0.051 0.000 0.831 699 D CB -0.114 40.450 40.800 -0.393 0.000 1.043 699 D HN 0.181 nan 8.370 nan 0.000 0.488 700 H N -0.088 119.080 119.070 0.163 0.000 3.004 700 H HA 0.168 4.723 4.556 -0.002 0.000 0.316 700 H C 1.249 176.576 175.328 -0.002 0.000 1.014 700 H CA 0.730 56.830 56.048 0.087 0.000 1.454 700 H CB 0.714 30.491 29.762 0.024 0.000 1.472 700 H HN -0.045 nan 8.280 nan 0.000 0.571 701 R N 2.790 123.123 120.500 -0.279 0.000 2.195 701 R HA 0.167 4.506 4.340 -0.002 0.000 0.197 701 R C 1.462 177.726 176.300 -0.060 0.000 0.990 701 R CA 0.600 56.622 56.100 -0.131 0.000 1.048 701 R CB 0.582 30.776 30.300 -0.177 0.000 0.997 701 R HN 0.965 nan 8.270 nan 0.000 0.502 702 G N 0.598 109.283 108.800 -0.193 0.000 2.162 702 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 702 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 702 G C 0.070 174.953 174.900 -0.028 0.000 0.976 702 G CA 0.619 45.738 45.100 0.032 0.000 0.655 702 G HN 0.308 nan 8.290 nan 0.000 0.533 703 T N 1.272 115.772 114.554 -0.090 0.000 2.775 703 T HA 0.343 4.692 4.350 -0.002 0.000 0.281 703 T C 0.378 175.038 174.700 -0.067 0.000 0.908 703 T CA 0.281 62.336 62.100 -0.076 0.000 1.123 703 T CB 0.026 68.838 68.868 -0.094 0.000 0.879 703 T HN 0.442 nan 8.240 nan 0.000 0.547 704 N N 3.729 122.417 118.700 -0.020 0.000 2.501 704 N HA 0.293 5.032 4.740 -0.002 0.000 0.245 704 N C 0.011 175.503 175.510 -0.030 0.000 0.974 704 N CA -0.459 52.581 53.050 -0.018 0.000 0.941 704 N CB 0.596 39.086 38.487 0.006 0.000 1.122 704 N HN 0.339 nan 8.380 nan 0.000 0.507 705 N N 0.767 119.431 118.700 -0.060 0.000 2.517 705 N HA 0.134 4.873 4.740 -0.002 0.000 0.285 705 N C -1.624 173.796 175.510 -0.149 0.000 1.528 705 N CA -0.121 52.872 53.050 -0.095 0.000 0.892 705 N CB 0.715 39.145 38.487 -0.094 0.000 1.356 705 N HN 0.334 nan 8.380 nan 0.000 0.495 706 S N -1.223 114.407 115.700 -0.117 0.000 2.569 706 S HA 0.444 4.912 4.470 -0.002 0.000 0.280 706 S C 0.101 174.692 174.600 -0.014 0.000 1.111 706 S CA -0.573 57.549 58.200 -0.130 0.000 0.887 706 S CB 0.494 63.668 63.200 -0.044 0.000 1.095 706 S HN 0.194 nan 8.310 nan 0.000 0.476 707 F N 1.419 121.357 119.950 -0.020 0.000 2.664 707 F HA 0.053 4.578 4.527 -0.002 0.000 0.296 707 F C 2.342 178.129 175.800 -0.021 0.000 1.125 707 F CA -0.146 57.839 58.000 -0.025 0.000 1.444 707 F CB 0.254 39.239 39.000 -0.025 0.000 1.114 707 F HN 0.596 nan 8.300 nan 0.000 0.576 708 Q N 0.213 120.120 119.800 0.179 0.000 2.084 708 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 708 Q C 2.252 178.298 176.000 0.076 0.000 0.978 708 Q CA 1.685 57.553 55.803 0.108 0.000 0.844 708 Q CB -0.239 28.547 28.738 0.079 0.000 0.898 708 Q HN 0.299 nan 8.270 nan 0.000 0.426 709 V N 0.431 120.393 119.914 0.081 0.000 2.446 709 V HA -0.120 3.999 4.120 -0.002 0.000 0.244 709 V C 2.197 178.319 176.094 0.046 0.000 1.039 709 V CA 1.434 63.778 62.300 0.073 0.000 1.045 709 V CB -0.876 31.001 31.823 0.090 0.000 0.681 709 V HN 0.344 nan 8.190 nan 0.000 0.459 710 A N -0.198 122.650 122.820 0.047 0.000 1.933 710 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 710 A C 2.466 180.031 177.584 -0.031 0.000 1.175 710 A CA 2.034 54.077 52.037 0.010 0.000 0.628 710 A CB -0.806 18.215 19.000 0.036 0.000 0.814 710 A HN 0.455 nan 8.150 nan 0.000 0.444 711 S N -0.745 114.935 115.700 -0.034 0.000 2.413 711 S HA -0.189 4.280 4.470 -0.002 0.000 0.237 711 S C 1.934 176.458 174.600 -0.127 0.000 1.044 711 S CA 1.777 59.921 58.200 -0.094 0.000 1.024 711 S CB -0.127 63.031 63.200 -0.070 0.000 0.829 711 S HN 0.581 nan 8.310 nan 0.000 0.475 712 K N -0.763 119.577 120.400 -0.100 0.000 2.350 712 K HA 0.248 4.566 4.320 -0.002 0.000 0.196 712 K C 0.311 176.838 176.600 -0.122 0.000 1.084 712 K CA 0.260 56.448 56.287 -0.165 0.000 0.967 712 K CB 0.745 33.190 32.500 -0.092 0.000 0.950 712 K HN 0.176 nan 8.250 nan 0.000 0.512 713 S N 0.361 116.056 115.700 -0.008 0.000 2.616 713 S HA 0.193 4.662 4.470 -0.002 0.000 0.276 713 S C 0.629 175.237 174.600 0.013 0.000 1.159 713 S CA -0.564 57.676 58.200 0.067 0.000 1.000 713 S CB 1.305 64.648 63.200 0.238 0.000 1.117 713 S HN -0.131 nan 8.310 nan 0.000 0.464 714 V N 5.286 125.179 119.914 -0.035 0.000 2.427 714 V HA -0.074 4.044 4.120 -0.002 0.000 0.248 714 V C 2.261 178.249 176.094 -0.176 0.000 1.051 714 V CA 1.781 64.020 62.300 -0.101 0.000 1.048 714 V CB -0.588 31.164 31.823 -0.118 0.000 0.666 714 V HN 0.791 nan 8.190 nan 0.000 0.456 715 L N 0.891 121.997 121.223 -0.195 0.000 2.109 715 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 715 L C 2.478 179.038 176.870 -0.517 0.000 1.086 715 L CA 2.007 56.602 54.840 -0.409 0.000 0.760 715 L CB -0.961 40.842 42.059 -0.427 0.000 0.910 715 L HN 0.213 nan 8.230 nan 0.000 0.437 716 A N -0.329 122.345 122.820 -0.243 0.000 1.948 716 A HA -0.204 4.114 4.320 -0.002 0.000 0.220 716 A C 2.437 180.003 177.584 -0.029 0.000 1.177 716 A CA 1.903 53.907 52.037 -0.055 0.000 0.636 716 A CB -1.114 18.074 19.000 0.313 0.000 0.815 716 A HN 0.542 nan 8.150 nan 0.000 0.449 717 A N -0.608 122.176 122.820 -0.060 0.000 2.015 717 A HA 0.053 4.371 4.320 -0.002 0.000 0.219 717 A C 2.116 179.672 177.584 -0.046 0.000 1.163 717 A CA 1.361 53.383 52.037 -0.025 0.000 0.646 717 A CB -0.449 18.525 19.000 -0.042 0.000 0.806 717 A HN 0.493 nan 8.150 nan 0.000 0.448 718 L N -2.455 118.661 121.223 -0.178 0.000 2.095 718 L HA -0.115 4.223 4.340 -0.002 0.000 0.204 718 L C 2.498 179.349 176.870 -0.032 0.000 1.080 718 L CA 1.138 55.871 54.840 -0.177 0.000 0.759 718 L CB -0.685 41.129 42.059 -0.409 0.000 0.914 718 L HN 0.479 nan 8.230 nan 0.000 0.439 719 Y N 0.047 120.293 120.300 -0.090 0.000 2.242 719 Y HA -0.145 4.403 4.550 -0.002 0.000 0.291 719 Y C 2.126 178.194 175.900 0.280 0.000 1.137 719 Y CA 0.332 58.423 58.100 -0.015 0.000 1.181 719 Y CB -0.078 38.235 38.460 -0.246 0.000 0.989 719 Y HN 0.100 nan 8.280 nan 0.000 0.527 720 S N 0.467 116.373 115.700 0.343 0.000 2.563 720 S HA 0.021 4.490 4.470 -0.002 0.000 0.284 720 S C 0.397 175.202 174.600 0.341 0.000 1.331 720 S CA -0.603 57.788 58.200 0.319 0.000 1.047 720 S CB 0.539 63.871 63.200 0.220 0.000 0.859 720 S HN 0.172 nan 8.310 nan 0.000 0.514 721 S N 2.288 118.185 115.700 0.329 0.000 2.634 721 S HA 0.318 4.787 4.470 -0.002 0.000 0.261 721 S C -0.105 174.597 174.600 0.170 0.000 1.271 721 S CA -0.650 57.727 58.200 0.295 0.000 0.985 721 S CB 0.301 63.692 63.200 0.318 0.000 0.968 721 S HN 0.821 nan 8.310 nan 0.000 0.568 722 E N -0.935 119.341 120.200 0.126 0.000 2.320 722 E HA 0.673 5.022 4.350 -0.002 0.000 0.264 722 E C 0.342 177.038 176.600 0.161 0.000 0.923 722 E CA -1.005 55.427 56.400 0.055 0.000 0.796 722 E CB 1.624 31.248 29.700 -0.127 0.000 1.262 722 E HN 0.750 nan 8.360 nan 0.000 0.428 723 G N 0.617 109.463 108.800 0.076 0.000 3.110 723 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.205 723 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.205 723 G C 0.999 175.934 174.900 0.058 0.000 1.019 723 G CA 0.335 45.479 45.100 0.073 0.000 0.826 723 G HN 0.539 nan 8.290 nan 0.000 0.481 724 S N -0.125 115.621 115.700 0.076 0.000 2.503 724 S HA 0.394 4.862 4.470 -0.002 0.000 0.217 724 S C 1.923 176.562 174.600 0.066 0.000 0.999 724 S CA 1.527 59.779 58.200 0.087 0.000 0.914 724 S CB 0.466 63.756 63.200 0.150 0.000 0.782 724 S HN 0.459 nan 8.310 nan 0.000 0.520 725 V N 1.091 121.030 119.914 0.041 0.000 2.735 725 V HA 0.391 4.510 4.120 -0.002 0.000 0.234 725 V C 0.658 176.746 176.094 -0.010 0.000 1.121 725 V CA 0.526 62.836 62.300 0.016 0.000 1.160 725 V CB -0.061 31.768 31.823 0.010 0.000 0.908 725 V HN 0.408 nan 8.190 nan 0.000 0.495 726 M N 0.913 120.494 119.600 -0.031 0.000 2.300 726 M HA 0.386 4.865 4.480 -0.002 0.000 0.348 726 M C -0.087 176.172 176.300 -0.069 0.000 1.151 726 M CA -0.802 54.464 55.300 -0.057 0.000 1.046 726 M CB 0.562 33.113 32.600 -0.081 0.000 1.647 726 M HN 0.319 nan 8.290 nan 0.000 0.451 727 E N 3.123 123.279 120.200 -0.074 0.000 2.415 727 E HA 0.095 4.444 4.350 -0.002 0.000 0.263 727 E C -0.602 175.870 176.600 -0.214 0.000 0.995 727 E CA 0.127 56.477 56.400 -0.082 0.000 0.915 727 E CB 0.731 30.412 29.700 -0.033 0.000 0.951 727 E HN 0.379 nan 8.360 nan 0.000 0.449 728 R N 2.683 123.049 120.500 -0.222 0.000 2.939 728 R HA 0.321 4.659 4.340 -0.002 0.000 0.254 728 R C -0.345 175.753 176.300 -0.337 0.000 1.123 728 R CA -0.723 55.094 56.100 -0.471 0.000 1.020 728 R CB 0.978 30.939 30.300 -0.566 0.000 1.206 728 R HN 0.715 nan 8.270 nan 0.000 0.491 729 H N -0.472 118.416 119.070 -0.302 0.000 2.492 729 H HA 0.232 4.787 4.556 -0.002 0.000 0.264 729 H C 0.517 175.785 175.328 -0.100 0.000 1.150 729 H CA -0.053 55.911 56.048 -0.141 0.000 0.962 729 H CB 0.249 29.944 29.762 -0.111 0.000 1.766 729 H HN 0.661 nan 8.280 nan 0.000 0.589 730 H N -0.101 119.053 119.070 0.140 0.000 2.290 730 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 730 H C 1.780 177.212 175.328 0.172 0.000 1.087 730 H CA 1.774 57.892 56.048 0.117 0.000 1.291 730 H CB 0.028 29.871 29.762 0.136 0.000 1.369 730 H HN 0.346 nan 8.280 nan 0.000 0.492 731 F N 1.638 121.708 119.950 0.199 0.000 2.075 731 F HA -0.172 4.354 4.527 -0.002 0.000 0.297 731 F C 2.507 178.359 175.800 0.086 0.000 1.113 731 F CA 1.191 59.268 58.000 0.129 0.000 1.218 731 F CB -0.857 38.202 39.000 0.098 0.000 0.984 731 F HN 0.131 nan 8.300 nan 0.000 0.472 732 A N -0.343 122.439 122.820 -0.062 0.000 1.978 732 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 732 A C 2.139 179.611 177.584 -0.185 0.000 1.170 732 A CA 1.808 53.709 52.037 -0.226 0.000 0.636 732 A CB -0.985 17.951 19.000 -0.106 0.000 0.810 732 A HN 0.576 nan 8.150 nan 0.000 0.448 733 Q N -0.347 119.408 119.800 -0.075 0.000 2.050 733 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 733 Q C 2.150 178.107 176.000 -0.072 0.000 0.980 733 Q CA 2.051 57.817 55.803 -0.062 0.000 0.840 733 Q CB -0.512 28.215 28.738 -0.017 0.000 0.898 733 Q HN 0.575 nan 8.270 nan 0.000 0.424 734 A N 0.497 123.290 122.820 -0.045 0.000 1.883 734 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 734 A C 1.945 179.514 177.584 -0.025 0.000 1.186 734 A CA 1.597 53.643 52.037 0.015 0.000 0.624 734 A CB -0.822 18.252 19.000 0.123 0.000 0.822 734 A HN 0.480 nan 8.150 nan 0.000 0.444 735 I N 0.061 120.501 120.570 -0.217 0.000 2.208 735 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 735 I C 2.924 178.980 176.117 -0.102 0.000 1.097 735 I CA 1.509 62.676 61.300 -0.221 0.000 1.363 735 I CB -1.679 36.078 38.000 -0.404 0.000 1.051 735 I HN 0.375 nan 8.210 nan 0.000 0.413 736 A N 1.043 123.800 122.820 -0.104 0.000 1.933 736 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 736 A C 2.223 179.790 177.584 -0.028 0.000 1.175 736 A CA 1.126 53.124 52.037 -0.065 0.000 0.628 736 A CB -0.504 18.452 19.000 -0.074 0.000 0.814 736 A HN 0.292 nan 8.150 nan 0.000 0.444 737 I N 0.004 120.565 120.570 -0.016 0.000 2.099 737 I HA -0.254 3.915 4.170 -0.002 0.000 0.239 737 I C 2.517 178.690 176.117 0.093 0.000 1.066 737 I CA 1.275 62.588 61.300 0.021 0.000 1.324 737 I CB -1.597 36.408 38.000 0.008 0.000 1.037 737 I HN 0.291 nan 8.210 nan 0.000 0.401 738 L N 0.532 121.830 121.223 0.125 0.000 2.081 738 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 738 L C 1.785 178.674 176.870 0.031 0.000 1.080 738 L CA 1.467 56.350 54.840 0.072 0.000 0.754 738 L CB -0.522 41.553 42.059 0.026 0.000 0.893 738 L HN 0.410 nan 8.230 nan 0.000 0.433 739 N N -0.890 117.825 118.700 0.025 0.000 2.314 739 N HA 0.030 4.769 4.740 -0.002 0.000 0.200 739 N C -0.047 175.471 175.510 0.014 0.000 1.135 739 N CA 0.075 53.135 53.050 0.017 0.000 0.835 739 N CB 0.404 38.898 38.487 0.012 0.000 0.989 739 N HN 0.221 nan 8.380 nan 0.000 0.478 740 T N 0.783 115.347 114.554 0.017 0.000 2.851 740 T HA -0.026 4.323 4.350 -0.002 0.000 0.298 740 T C 0.296 175.017 174.700 0.035 0.000 0.977 740 T CA -0.258 61.858 62.100 0.026 0.000 1.126 740 T CB 1.098 69.975 68.868 0.015 0.000 0.916 740 T HN 0.170 nan 8.240 nan 0.000 0.529 741 H N 1.865 120.920 119.070 -0.025 0.000 3.167 741 H HA 0.016 4.571 4.556 -0.002 0.000 0.306 741 H C 1.417 176.723 175.328 -0.036 0.000 0.965 741 H CA 1.809 57.839 56.048 -0.029 0.000 1.408 741 H CB -0.281 29.461 29.762 -0.033 0.000 1.406 741 H HN 1.062 nan 8.280 nan 0.000 0.576 742 G N 3.302 111.801 108.800 -0.502 0.000 2.143 742 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.249 742 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.249 742 G C 0.857 175.687 174.900 -0.116 0.000 0.981 742 G CA 0.306 45.225 45.100 -0.301 0.000 0.665 742 G HN 0.697 nan 8.290 nan 0.000 0.528 743 C N -0.181 119.074 119.300 -0.076 0.000 3.491 743 C HA 0.371 4.830 4.460 -0.002 0.000 0.298 743 C C 0.998 175.957 174.990 -0.052 0.000 1.424 743 C CA -0.734 58.290 59.018 0.010 0.000 1.772 743 C CB -0.450 27.349 27.740 0.100 0.000 2.447 743 C HN 0.552 nan 8.230 nan 0.000 0.670 744 N N 2.734 121.370 118.700 -0.107 0.000 2.549 744 N HA 0.114 4.852 4.740 -0.002 0.000 0.267 744 N C 0.997 176.370 175.510 -0.228 0.000 1.182 744 N CA -0.090 52.867 53.050 -0.155 0.000 1.019 744 N CB 0.035 38.472 38.487 -0.083 0.000 1.380 744 N HN 0.680 nan 8.380 nan 0.000 0.505 745 I N -1.292 118.975 120.570 -0.504 0.000 2.916 745 I HA -0.014 4.155 4.170 -0.002 0.000 0.267 745 I C 0.149 175.963 176.117 -0.505 0.000 1.263 745 I CA 1.013 62.004 61.300 -0.516 0.000 1.471 745 I CB -0.257 37.262 38.000 -0.801 0.000 1.089 745 I HN 0.048 nan 8.210 nan 0.000 0.468 746 F N 0.843 120.560 119.950 -0.388 0.000 2.639 746 F HA 0.252 4.778 4.527 -0.002 0.000 0.302 746 F C 1.522 177.107 175.800 -0.358 0.000 1.097 746 F CA -0.837 56.672 58.000 -0.819 0.000 1.294 746 F CB -0.816 37.626 39.000 -0.929 0.000 1.027 746 F HN 0.004 nan 8.300 nan 0.000 0.550 747 D N 0.502 120.963 120.400 0.102 0.000 2.191 747 D HA -0.218 4.420 4.640 -0.002 0.000 0.195 747 D C 2.110 178.587 176.300 0.294 0.000 1.003 747 D CA 1.743 55.830 54.000 0.145 0.000 0.867 747 D CB -0.019 40.856 40.800 0.126 0.000 0.926 747 D HN 0.364 nan 8.370 nan 0.000 0.450 748 H N -1.747 117.415 119.070 0.154 0.000 2.563 748 H HA 0.141 4.695 4.556 -0.002 0.000 0.264 748 H C 0.558 176.109 175.328 0.372 0.000 0.957 748 H CA -0.422 55.760 56.048 0.224 0.000 1.173 748 H CB -1.349 28.550 29.762 0.228 0.000 1.420 748 H HN 0.149 nan 8.280 nan 0.000 0.551 749 F N 2.987 122.911 119.950 -0.044 0.000 2.628 749 F HA -0.033 4.493 4.527 -0.002 0.000 0.362 749 F C 1.386 177.205 175.800 0.030 0.000 1.148 749 F CA -0.212 57.795 58.000 0.011 0.000 1.352 749 F CB 0.577 39.596 39.000 0.032 0.000 1.081 749 F HN 0.119 nan 8.300 nan 0.000 0.605 750 S N 2.898 118.708 115.700 0.183 0.000 2.576 750 S HA 0.126 4.595 4.470 -0.002 0.000 0.272 750 S C 1.037 175.729 174.600 0.153 0.000 1.352 750 S CA -0.779 57.493 58.200 0.120 0.000 1.021 750 S CB 1.079 64.319 63.200 0.066 0.000 0.887 750 S HN 0.691 nan 8.310 nan 0.000 0.542 751 R N 1.503 122.065 120.500 0.103 0.000 2.133 751 R HA -0.204 4.135 4.340 -0.002 0.000 0.245 751 R C 2.295 178.688 176.300 0.154 0.000 1.137 751 R CA 2.326 58.498 56.100 0.121 0.000 0.947 751 R CB -0.531 29.814 30.300 0.075 0.000 0.865 751 R HN 0.663 nan 8.270 nan 0.000 0.437 752 K N 0.273 120.735 120.400 0.103 0.000 2.063 752 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 752 K C 1.713 178.363 176.600 0.082 0.000 1.048 752 K CA 1.778 58.111 56.287 0.076 0.000 0.928 752 K CB -0.040 32.486 32.500 0.044 0.000 0.713 752 K HN 0.215 nan 8.250 nan 0.000 0.442 753 D N -1.010 119.452 120.400 0.103 0.000 2.194 753 D HA -0.135 4.503 4.640 -0.002 0.000 0.204 753 D C 1.709 178.124 176.300 0.192 0.000 0.964 753 D CA 0.767 54.824 54.000 0.093 0.000 0.846 753 D CB -0.057 40.747 40.800 0.006 0.000 0.962 753 D HN 0.159 nan 8.370 nan 0.000 0.490 754 Y N 1.936 122.305 120.300 0.115 0.000 2.089 754 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 754 Y C 2.581 178.473 175.900 -0.013 0.000 1.139 754 Y CA 1.787 59.906 58.100 0.032 0.000 1.123 754 Y CB -0.292 38.199 38.460 0.051 0.000 0.980 754 Y HN -0.163 nan 8.280 nan 0.000 0.493 755 Q N 0.599 120.444 119.800 0.075 0.000 2.061 755 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 755 Q C 2.411 178.377 176.000 -0.057 0.000 0.984 755 Q CA 2.265 58.064 55.803 -0.006 0.000 0.846 755 Q CB -0.448 28.323 28.738 0.055 0.000 0.902 755 Q HN 0.447 nan 8.270 nan 0.000 0.421 756 R N -0.699 119.780 120.500 -0.035 0.000 2.096 756 R HA -0.192 4.146 4.340 -0.002 0.000 0.240 756 R C 2.104 178.333 176.300 -0.119 0.000 1.139 756 R CA 2.040 58.105 56.100 -0.057 0.000 0.952 756 R CB -0.474 29.805 30.300 -0.034 0.000 0.854 756 R HN 0.424 nan 8.270 nan 0.000 0.436 757 M N -0.426 119.056 119.600 -0.197 0.000 2.175 757 M HA -0.022 4.457 4.480 -0.002 0.000 0.264 757 M C 1.346 177.486 176.300 -0.267 0.000 1.063 757 M CA 1.523 56.620 55.300 -0.339 0.000 1.119 757 M CB -0.183 32.013 32.600 -0.675 0.000 1.377 757 M HN 0.222 nan 8.290 nan 0.000 0.415 758 L N 0.546 121.627 121.223 -0.236 0.000 2.027 758 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 758 L C 1.989 178.803 176.870 -0.094 0.000 1.074 758 L CA 1.809 56.636 54.840 -0.021 0.000 0.745 758 L CB -1.642 40.430 42.059 0.022 0.000 0.898 758 L HN 0.278 nan 8.230 nan 0.000 0.433 759 D N -0.562 119.766 120.400 -0.121 0.000 2.133 759 D HA -0.206 4.433 4.640 -0.002 0.000 0.195 759 D C 2.440 178.635 176.300 -0.174 0.000 0.997 759 D CA 1.163 55.072 54.000 -0.151 0.000 0.840 759 D CB -0.226 40.523 40.800 -0.084 0.000 0.947 759 D HN 0.224 nan 8.370 nan 0.000 0.452 760 L N -0.337 120.809 121.223 -0.128 0.000 2.056 760 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 760 L C 2.535 179.344 176.870 -0.102 0.000 1.078 760 L CA 0.814 55.600 54.840 -0.089 0.000 0.749 760 L CB -0.217 41.804 42.059 -0.062 0.000 0.901 760 L HN 0.045 nan 8.230 nan 0.000 0.433 761 M N -1.090 118.445 119.600 -0.107 0.000 2.065 761 M HA -0.256 4.223 4.480 -0.002 0.000 0.259 761 M C 2.498 178.654 176.300 -0.240 0.000 1.069 761 M CA 1.676 56.949 55.300 -0.044 0.000 1.110 761 M CB -0.472 32.230 32.600 0.170 0.000 1.328 761 M HN 0.132 nan 8.290 nan 0.000 0.405 762 R N 0.574 120.626 120.500 -0.747 0.000 2.112 762 R HA -0.222 4.116 4.340 -0.002 0.000 0.242 762 R C 1.474 177.550 176.300 -0.374 0.000 1.137 762 R CA 2.398 57.910 56.100 -0.980 0.000 0.944 762 R CB -0.391 29.163 30.300 -1.242 0.000 0.857 762 R HN 0.369 nan 8.270 nan 0.000 0.435 763 D N -0.084 120.159 120.400 -0.262 0.000 2.149 763 D HA -0.075 4.564 4.640 -0.002 0.000 0.201 763 D C 1.965 178.188 176.300 -0.129 0.000 0.972 763 D CA 1.031 54.936 54.000 -0.158 0.000 0.835 763 D CB -0.103 40.638 40.800 -0.098 0.000 0.966 763 D HN 0.338 nan 8.370 nan 0.000 0.476 764 I N 0.438 120.958 120.570 -0.083 0.000 2.286 764 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 764 I C 2.278 178.375 176.117 -0.033 0.000 1.104 764 I CA 0.542 61.819 61.300 -0.038 0.000 1.397 764 I CB -0.041 37.965 38.000 0.011 0.000 1.072 764 I HN -0.079 nan 8.210 nan 0.000 0.417 765 I N 0.424 120.993 120.570 -0.002 0.000 2.127 765 I HA -0.338 3.830 4.170 -0.002 0.000 0.241 765 I C 2.531 178.665 176.117 0.027 0.000 1.075 765 I CA 1.556 62.894 61.300 0.063 0.000 1.334 765 I CB -0.321 37.770 38.000 0.151 0.000 1.040 765 I HN 0.186 nan 8.210 nan 0.000 0.405 766 L N 0.454 121.657 121.223 -0.034 0.000 2.021 766 L HA -0.319 4.019 4.340 -0.002 0.000 0.215 766 L C 2.668 179.412 176.870 -0.210 0.000 1.074 766 L CA 1.747 56.534 54.840 -0.089 0.000 0.760 766 L CB -0.581 41.385 42.059 -0.156 0.000 0.889 766 L HN 0.324 nan 8.230 nan 0.000 0.433 767 A N -1.217 121.395 122.820 -0.347 0.000 2.178 767 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 767 A C 2.157 179.735 177.584 -0.010 0.000 1.157 767 A CA 1.941 53.751 52.037 -0.379 0.000 0.689 767 A CB -0.678 18.199 19.000 -0.204 0.000 0.787 767 A HN 0.492 nan 8.150 nan 0.000 0.465 768 T N 0.158 114.716 114.554 0.007 0.000 2.737 768 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 768 T C 0.882 175.663 174.700 0.135 0.000 1.038 768 T CA 0.948 63.079 62.100 0.052 0.000 1.144 768 T CB -0.437 68.457 68.868 0.042 0.000 0.866 768 T HN 0.583 nan 8.240 nan 0.000 0.434 769 D N 1.378 121.871 120.400 0.154 0.000 2.581 769 D HA -0.051 4.587 4.640 -0.002 0.000 0.238 769 D C 0.751 177.190 176.300 0.232 0.000 1.145 769 D CA -0.178 53.935 54.000 0.187 0.000 0.866 769 D CB 0.400 41.298 40.800 0.164 0.000 1.151 769 D HN -0.090 nan 8.370 nan 0.000 0.500 770 L N 4.414 125.773 121.223 0.226 0.000 2.362 770 L HA -0.020 4.318 4.340 -0.002 0.000 0.219 770 L C 2.379 179.399 176.870 0.250 0.000 1.134 770 L CA 1.242 56.240 54.840 0.264 0.000 0.807 770 L CB -1.095 41.112 42.059 0.248 0.000 0.927 770 L HN 0.608 nan 8.230 nan 0.000 0.447 771 A N -1.467 121.471 122.820 0.196 0.000 1.933 771 A HA -0.253 4.065 4.320 -0.002 0.000 0.218 771 A C 2.358 180.040 177.584 0.162 0.000 1.175 771 A CA 1.547 53.674 52.037 0.150 0.000 0.628 771 A CB -0.768 18.304 19.000 0.120 0.000 0.814 771 A HN 0.542 nan 8.150 nan 0.000 0.444 772 H N -1.244 117.901 119.070 0.125 0.000 2.326 772 H HA -0.205 4.350 4.556 -0.002 0.000 0.301 772 H C 2.105 177.524 175.328 0.152 0.000 1.081 772 H CA 2.207 58.327 56.048 0.119 0.000 1.334 772 H CB -0.320 29.511 29.762 0.115 0.000 1.385 772 H HN 0.708 nan 8.280 nan 0.000 0.504 773 H N 0.747 119.922 119.070 0.174 0.000 2.289 773 H HA -0.115 4.440 4.556 -0.002 0.000 0.296 773 H C 2.555 177.950 175.328 0.111 0.000 1.091 773 H CA 2.126 58.259 56.048 0.143 0.000 1.274 773 H CB -0.542 29.322 29.762 0.170 0.000 1.364 773 H HN 0.287 nan 8.280 nan 0.000 0.490 774 L N -0.189 121.012 121.223 -0.037 0.000 2.201 774 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 774 L C 2.876 179.706 176.870 -0.067 0.000 1.105 774 L CA 1.321 56.090 54.840 -0.118 0.000 0.775 774 L CB -0.372 41.662 42.059 -0.041 0.000 0.913 774 L HN 0.286 nan 8.230 nan 0.000 0.440 775 R N 1.150 121.606 120.500 -0.073 0.000 2.115 775 R HA -0.100 4.239 4.340 -0.002 0.000 0.226 775 R C 2.095 178.331 176.300 -0.107 0.000 1.100 775 R CA 1.299 57.348 56.100 -0.085 0.000 0.980 775 R CB -0.061 30.173 30.300 -0.110 0.000 0.875 775 R HN 0.534 nan 8.270 nan 0.000 0.445 776 I N -2.225 118.249 120.570 -0.159 0.000 3.883 776 I HA 0.084 4.252 4.170 -0.002 0.000 0.326 776 I C 1.418 177.488 176.117 -0.079 0.000 1.283 776 I CA 0.003 61.229 61.300 -0.124 0.000 1.161 776 I CB -0.185 37.727 38.000 -0.146 0.000 1.012 776 I HN -0.053 nan 8.210 nan 0.000 0.421 777 F N 2.872 122.682 119.950 -0.234 0.000 2.091 777 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 777 F C 2.369 178.092 175.800 -0.128 0.000 1.103 777 F CA 1.975 59.826 58.000 -0.248 0.000 1.228 777 F CB -0.127 38.691 39.000 -0.304 0.000 0.984 777 F HN -0.044 nan 8.300 nan 0.000 0.477 778 K N -0.178 120.191 120.400 -0.051 0.000 2.148 778 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 778 K C 1.710 178.214 176.600 -0.159 0.000 1.050 778 K CA 1.450 57.671 56.287 -0.111 0.000 0.942 778 K CB -0.378 32.126 32.500 0.007 0.000 0.724 778 K HN 0.313 nan 8.250 nan 0.000 0.446 779 D N 1.216 121.543 120.400 -0.122 0.000 2.117 779 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 779 D C 1.990 178.192 176.300 -0.163 0.000 0.987 779 D CA 0.894 54.830 54.000 -0.107 0.000 0.829 779 D CB -0.189 40.574 40.800 -0.061 0.000 0.961 779 D HN 0.129 nan 8.370 nan 0.000 0.460 780 L N 0.490 121.580 121.223 -0.221 0.000 2.017 780 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 780 L C 2.598 179.284 176.870 -0.307 0.000 1.073 780 L CA 1.258 55.947 54.840 -0.252 0.000 0.745 780 L CB -0.492 41.410 42.059 -0.262 0.000 0.894 780 L HN 0.024 nan 8.230 nan 0.000 0.432 781 Q N -0.210 119.327 119.800 -0.438 0.000 2.096 781 Q HA -0.252 4.086 4.340 -0.002 0.000 0.204 781 Q C 2.264 178.148 176.000 -0.194 0.000 0.982 781 Q CA 1.523 57.119 55.803 -0.344 0.000 0.850 781 Q CB -0.022 28.495 28.738 -0.369 0.000 0.901 781 Q HN 0.183 nan 8.270 nan 0.000 0.422 782 K N 0.701 121.004 120.400 -0.161 0.000 2.032 782 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 782 K C 1.812 178.354 176.600 -0.097 0.000 1.048 782 K CA 1.376 57.604 56.287 -0.098 0.000 0.927 782 K CB -0.360 32.098 32.500 -0.070 0.000 0.712 782 K HN 0.221 nan 8.250 nan 0.000 0.441 783 M N -0.575 118.928 119.600 -0.162 0.000 2.159 783 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 783 M C 1.785 178.001 176.300 -0.141 0.000 1.063 783 M CA 2.029 57.181 55.300 -0.248 0.000 1.110 783 M CB -0.053 32.269 32.600 -0.464 0.000 1.374 783 M HN 0.135 nan 8.290 nan 0.000 0.411 784 A N -0.452 122.288 122.820 -0.134 0.000 2.014 784 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 784 A C 1.988 179.533 177.584 -0.065 0.000 1.163 784 A CA 1.452 53.430 52.037 -0.099 0.000 0.652 784 A CB -0.662 18.267 19.000 -0.119 0.000 0.808 784 A HN 0.660 nan 8.150 nan 0.000 0.449 785 E N 0.048 120.210 120.200 -0.064 0.000 2.028 785 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 785 E C 2.041 178.632 176.600 -0.015 0.000 0.988 785 E CA 1.855 58.231 56.400 -0.041 0.000 0.799 785 E CB -0.084 29.590 29.700 -0.043 0.000 0.755 785 E HN 0.537 nan 8.360 nan 0.000 0.447 786 V N -2.415 117.501 119.914 0.003 0.000 3.041 786 V HA 0.257 4.376 4.120 -0.002 0.000 0.260 786 V C 0.787 176.912 176.094 0.051 0.000 1.105 786 V CA 0.696 63.014 62.300 0.030 0.000 1.125 786 V CB -0.326 31.526 31.823 0.047 0.000 0.730 786 V HN 0.304 nan 8.190 nan 0.000 0.479 787 G N -0.739 108.100 108.800 0.066 0.000 3.067 787 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 787 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 787 G C -0.782 174.236 174.900 0.197 0.000 1.119 787 G CA -0.285 44.866 45.100 0.085 0.000 0.790 787 G HN 0.886 nan 8.290 nan 0.000 0.605 788 Y N 1.909 122.248 120.300 0.065 0.000 2.811 788 Y HA 0.385 4.934 4.550 -0.002 0.000 0.334 788 Y C 0.452 176.446 175.900 0.156 0.000 1.247 788 Y CA 0.912 59.125 58.100 0.188 0.000 1.526 788 Y CB 1.070 39.568 38.460 0.064 0.000 1.284 788 Y HN 0.703 nan 8.280 nan 0.000 0.586 789 D N 5.404 125.451 120.400 -0.589 0.000 2.505 789 D HA 0.226 4.865 4.640 -0.002 0.000 0.250 789 D C 0.441 176.193 176.300 -0.914 0.000 1.164 789 D CA -0.547 53.057 54.000 -0.659 0.000 0.870 789 D CB 0.871 41.278 40.800 -0.656 0.000 1.160 789 D HN 0.642 nan 8.370 nan 0.000 0.549 790 R N 2.956 123.106 120.500 -0.585 0.000 2.316 790 R HA 0.010 4.349 4.340 -0.002 0.000 0.202 790 R C 0.250 176.552 176.300 0.004 0.000 1.029 790 R CA 0.371 56.318 56.100 -0.255 0.000 1.018 790 R CB 0.205 30.499 30.300 -0.010 0.000 0.888 790 R HN 0.414 nan 8.270 nan 0.000 0.471 791 N N 0.257 118.875 118.700 -0.137 0.000 2.415 791 N HA -0.082 4.657 4.740 -0.002 0.000 0.176 791 N C 0.132 175.603 175.510 -0.065 0.000 1.042 791 N CA 0.353 53.360 53.050 -0.072 0.000 0.902 791 N CB -0.057 38.361 38.487 -0.116 0.000 0.986 791 N HN 0.059 nan 8.380 nan 0.000 0.447 792 N N 2.136 120.753 118.700 -0.138 0.000 2.406 792 N HA 0.048 4.787 4.740 -0.002 0.000 0.251 792 N C 0.816 176.381 175.510 0.091 0.000 1.069 792 N CA -0.009 52.966 53.050 -0.125 0.000 0.947 792 N CB 0.666 38.892 38.487 -0.435 0.000 1.111 792 N HN -0.016 nan 8.380 nan 0.000 0.497 793 K N 2.565 123.009 120.400 0.075 0.000 2.113 793 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 793 K C 1.223 177.940 176.600 0.195 0.000 1.047 793 K CA 1.358 57.706 56.287 0.101 0.000 0.928 793 K CB 0.056 32.572 32.500 0.027 0.000 0.716 793 K HN 0.505 nan 8.250 nan 0.000 0.446 794 Q N 0.778 120.678 119.800 0.167 0.000 2.050 794 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 794 Q C 1.940 178.115 176.000 0.292 0.000 0.980 794 Q CA 1.577 57.499 55.803 0.198 0.000 0.840 794 Q CB -0.244 28.595 28.738 0.168 0.000 0.898 794 Q HN 0.526 nan 8.270 nan 0.000 0.424 795 H N -1.258 117.886 119.070 0.123 0.000 2.353 795 H HA -0.176 4.379 4.556 -0.002 0.000 0.298 795 H C 1.998 177.508 175.328 0.303 0.000 1.103 795 H CA 1.275 57.429 56.048 0.177 0.000 1.293 795 H CB -0.011 29.757 29.762 0.010 0.000 1.372 795 H HN 0.460 nan 8.280 nan 0.000 0.501 796 H N 0.700 119.988 119.070 0.363 0.000 2.265 796 H HA -0.118 4.437 4.556 -0.002 0.000 0.295 796 H C 2.526 177.990 175.328 0.227 0.000 1.084 796 H CA 1.228 57.467 56.048 0.318 0.000 1.261 796 H CB 0.130 30.022 29.762 0.217 0.000 1.360 796 H HN 0.312 nan 8.280 nan 0.000 0.487 797 R N 0.578 121.259 120.500 0.302 0.000 2.080 797 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 797 R C 2.743 179.147 176.300 0.174 0.000 1.137 797 R CA 0.890 57.110 56.100 0.200 0.000 0.943 797 R CB -0.868 29.529 30.300 0.162 0.000 0.846 797 R HN 0.300 nan 8.270 nan 0.000 0.431 798 L N 0.537 121.858 121.223 0.162 0.000 2.012 798 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 798 L C 2.596 179.527 176.870 0.102 0.000 1.073 798 L CA 0.883 55.789 54.840 0.111 0.000 0.748 798 L CB -0.546 41.538 42.059 0.042 0.000 0.891 798 L HN 0.128 nan 8.230 nan 0.000 0.431 799 L N -0.211 121.080 121.223 0.114 0.000 2.043 799 L HA -0.245 4.093 4.340 -0.002 0.000 0.212 799 L C 2.354 179.274 176.870 0.083 0.000 1.075 799 L CA 1.751 56.630 54.840 0.066 0.000 0.752 799 L CB -0.399 41.670 42.059 0.016 0.000 0.891 799 L HN 0.120 nan 8.230 nan 0.000 0.432 800 L N -1.839 119.455 121.223 0.119 0.000 2.083 800 L HA -0.288 4.050 4.340 -0.002 0.000 0.209 800 L C 2.537 179.463 176.870 0.093 0.000 1.083 800 L CA 1.384 56.291 54.840 0.111 0.000 0.752 800 L CB -0.650 41.486 42.059 0.129 0.000 0.899 800 L HN 0.413 nan 8.230 nan 0.000 0.433 801 C N -0.859 118.509 119.300 0.113 0.000 2.453 801 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 801 C C 2.650 177.703 174.990 0.105 0.000 1.262 801 C CA 0.104 59.200 59.018 0.131 0.000 1.718 801 C CB -0.782 27.097 27.740 0.231 0.000 2.031 801 C HN 0.464 nan 8.230 nan 0.000 0.480 802 L N 0.860 122.142 121.223 0.098 0.000 2.043 802 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 802 L C 2.293 179.166 176.870 0.005 0.000 1.075 802 L CA 1.843 56.715 54.840 0.054 0.000 0.752 802 L CB -0.736 41.351 42.059 0.047 0.000 0.891 802 L HN 0.316 nan 8.230 nan 0.000 0.432 803 L N -1.847 119.392 121.223 0.026 0.000 2.056 803 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 803 L C 2.514 179.406 176.870 0.036 0.000 1.078 803 L CA 1.423 56.278 54.840 0.024 0.000 0.749 803 L CB -0.504 41.569 42.059 0.024 0.000 0.901 803 L HN 0.378 nan 8.230 nan 0.000 0.433 804 M N 0.157 119.773 119.600 0.026 0.000 2.065 804 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 804 M C 2.493 178.770 176.300 -0.039 0.000 1.069 804 M CA 2.689 57.985 55.300 -0.007 0.000 1.110 804 M CB -0.662 31.930 32.600 -0.013 0.000 1.328 804 M HN 0.400 nan 8.290 nan 0.000 0.405 805 T N -2.625 111.899 114.554 -0.049 0.000 2.788 805 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 805 T C 1.931 176.555 174.700 -0.128 0.000 1.044 805 T CA 1.807 63.844 62.100 -0.105 0.000 1.139 805 T CB -1.063 67.673 68.868 -0.221 0.000 0.867 805 T HN 0.430 nan 8.240 nan 0.000 0.454 806 S N 0.746 116.366 115.700 -0.132 0.000 2.387 806 S HA -0.146 4.323 4.470 -0.002 0.000 0.230 806 S C 2.360 177.009 174.600 0.082 0.000 1.035 806 S CA 1.282 59.420 58.200 -0.104 0.000 1.014 806 S CB -0.944 62.280 63.200 0.041 0.000 0.836 806 S HN 0.703 nan 8.310 nan 0.000 0.466 807 C N 0.932 120.306 119.300 0.124 0.000 2.486 807 C HA 0.008 4.466 4.460 -0.002 0.000 0.279 807 C C 2.552 177.498 174.990 -0.073 0.000 1.302 807 C CA 0.321 59.427 59.018 0.147 0.000 1.720 807 C CB -1.175 26.657 27.740 0.154 0.000 2.030 807 C HN 0.568 nan 8.230 nan 0.000 0.490 808 D N 0.681 121.042 120.400 -0.065 0.000 2.123 808 D HA -0.077 4.561 4.640 -0.002 0.000 0.196 808 D C 1.582 177.920 176.300 0.064 0.000 0.992 808 D CA 1.084 55.087 54.000 0.006 0.000 0.833 808 D CB -0.120 40.718 40.800 0.064 0.000 0.954 808 D HN 0.403 nan 8.370 nan 0.000 0.455 809 L N 0.306 121.540 121.223 0.020 0.000 2.653 809 L HA 0.130 4.468 4.340 -0.002 0.000 0.231 809 L C 1.943 178.774 176.870 -0.065 0.000 1.153 809 L CA 0.239 55.102 54.840 0.038 0.000 0.933 809 L CB -0.199 41.947 42.059 0.144 0.000 1.175 809 L HN 0.049 nan 8.230 nan 0.000 0.473 810 S N -1.347 114.192 115.700 -0.268 0.000 2.440 810 S HA -0.214 4.255 4.470 -0.002 0.000 0.238 810 S C 1.341 175.697 174.600 -0.407 0.000 1.010 810 S CA 1.046 58.847 58.200 -0.666 0.000 0.972 810 S CB -0.254 62.117 63.200 -1.382 0.000 0.774 810 S HN 0.419 nan 8.310 nan 0.000 0.501 811 D N 1.960 122.228 120.400 -0.219 0.000 2.190 811 D HA -0.116 4.522 4.640 -0.002 0.000 0.200 811 D C 1.741 177.949 176.300 -0.154 0.000 0.992 811 D CA 1.209 55.123 54.000 -0.144 0.000 0.854 811 D CB -0.219 40.540 40.800 -0.070 0.000 0.936 811 D HN 0.586 nan 8.370 nan 0.000 0.462 812 Q N -0.137 119.559 119.800 -0.172 0.000 2.482 812 Q HA -0.027 4.312 4.340 -0.002 0.000 0.209 812 Q C 1.704 177.554 176.000 -0.250 0.000 0.961 812 Q CA 0.619 56.330 55.803 -0.155 0.000 0.945 812 Q CB -0.440 28.227 28.738 -0.119 0.000 1.012 812 Q HN 0.392 nan 8.270 nan 0.000 0.515 813 T N -3.033 111.330 114.554 -0.317 0.000 3.105 813 T HA 0.202 4.550 4.350 -0.002 0.000 0.253 813 T C 0.688 175.305 174.700 -0.139 0.000 1.047 813 T CA -0.400 61.510 62.100 -0.316 0.000 0.944 813 T CB 0.442 69.073 68.868 -0.395 0.000 1.016 813 T HN -0.178 nan 8.240 nan 0.000 0.544 814 K N 1.512 121.849 120.400 -0.106 0.000 2.632 814 K HA 0.650 4.969 4.320 -0.002 0.000 0.267 814 K C 1.116 177.695 176.600 -0.035 0.000 1.028 814 K CA -0.636 55.621 56.287 -0.050 0.000 1.045 814 K CB -0.454 32.006 32.500 -0.066 0.000 1.400 814 K HN 0.238 nan 8.250 nan 0.000 0.522 815 G N -0.385 108.399 108.800 -0.028 0.000 2.664 815 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.242 815 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.242 815 G C 0.374 175.269 174.900 -0.008 0.000 1.225 815 G CA -0.273 44.825 45.100 -0.003 0.000 0.849 815 G HN 0.699 nan 8.290 nan 0.000 0.581 816 W N 0.614 121.814 121.300 -0.166 0.000 2.363 816 W HA -0.070 4.589 4.660 -0.002 0.000 0.296 816 W C 2.572 178.956 176.519 -0.225 0.000 1.212 816 W CA 1.483 58.676 57.345 -0.253 0.000 1.260 816 W CB 0.165 29.314 29.460 -0.519 0.000 1.131 816 W HN 0.574 nan 8.180 nan 0.000 0.530 817 K N -0.584 119.734 120.400 -0.138 0.000 2.281 817 K HA -0.159 4.159 4.320 -0.002 0.000 0.203 817 K C 1.836 178.272 176.600 -0.273 0.000 1.046 817 K CA 1.926 58.073 56.287 -0.234 0.000 0.938 817 K CB -0.213 32.241 32.500 -0.076 0.000 0.737 817 K HN 0.068 nan 8.250 nan 0.000 0.458 818 T N -0.488 113.937 114.554 -0.215 0.000 2.809 818 T HA -0.126 4.222 4.350 -0.002 0.000 0.260 818 T C 1.846 176.435 174.700 -0.185 0.000 1.039 818 T CA 1.719 63.723 62.100 -0.160 0.000 1.141 818 T CB -0.423 68.376 68.868 -0.114 0.000 0.869 818 T HN 0.565 nan 8.240 nan 0.000 0.437 819 T N 1.157 115.565 114.554 -0.244 0.000 2.788 819 T HA -0.085 4.263 4.350 -0.002 0.000 0.268 819 T C 2.048 176.683 174.700 -0.109 0.000 1.044 819 T CA 0.710 62.734 62.100 -0.127 0.000 1.139 819 T CB -0.224 68.672 68.868 0.047 0.000 0.867 819 T HN 0.088 nan 8.240 nan 0.000 0.454 820 R N 1.274 121.494 120.500 -0.466 0.000 2.070 820 R HA -0.046 4.292 4.340 -0.002 0.000 0.233 820 R C 2.523 178.743 176.300 -0.134 0.000 1.137 820 R CA 1.838 57.730 56.100 -0.347 0.000 0.945 820 R CB -0.535 29.264 30.300 -0.835 0.000 0.845 820 R HN 0.352 nan 8.270 nan 0.000 0.430 821 K N 0.808 121.116 120.400 -0.154 0.000 2.063 821 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 821 K C 1.983 178.573 176.600 -0.017 0.000 1.048 821 K CA 1.359 57.607 56.287 -0.065 0.000 0.928 821 K CB -0.517 31.947 32.500 -0.060 0.000 0.713 821 K HN 0.105 nan 8.250 nan 0.000 0.442 822 I N 0.738 121.296 120.570 -0.021 0.000 2.315 822 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 822 I C 2.132 178.246 176.117 -0.006 0.000 1.117 822 I CA 1.334 62.638 61.300 0.006 0.000 1.404 822 I CB -0.693 37.299 38.000 -0.015 0.000 1.071 822 I HN 0.238 nan 8.210 nan 0.000 0.419 823 A N -0.199 122.626 122.820 0.008 0.000 1.883 823 A HA -0.270 4.048 4.320 -0.002 0.000 0.217 823 A C 2.288 179.835 177.584 -0.063 0.000 1.186 823 A CA 1.992 54.001 52.037 -0.046 0.000 0.624 823 A CB -0.728 18.224 19.000 -0.080 0.000 0.822 823 A HN 0.451 nan 8.150 nan 0.000 0.444 824 E N -0.245 119.946 120.200 -0.015 0.000 2.058 824 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 824 E C 1.994 178.650 176.600 0.094 0.000 0.997 824 E CA 1.233 57.653 56.400 0.034 0.000 0.801 824 E CB -0.292 29.430 29.700 0.036 0.000 0.746 824 E HN 0.615 nan 8.360 nan 0.000 0.450 825 L N 0.319 121.586 121.223 0.073 0.000 2.021 825 L HA -0.247 4.092 4.340 -0.002 0.000 0.215 825 L C 2.565 179.495 176.870 0.100 0.000 1.074 825 L CA 0.850 55.753 54.840 0.106 0.000 0.760 825 L CB -0.440 41.707 42.059 0.148 0.000 0.889 825 L HN 0.250 nan 8.230 nan 0.000 0.433 826 I N -1.391 119.174 120.570 -0.008 0.000 2.315 826 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 826 I C 2.283 178.465 176.117 0.108 0.000 1.117 826 I CA 1.411 62.667 61.300 -0.073 0.000 1.404 826 I CB -0.370 37.390 38.000 -0.401 0.000 1.071 826 I HN 0.085 nan 8.210 nan 0.000 0.419 827 Y N 0.969 121.259 120.300 -0.016 0.000 2.145 827 Y HA -0.252 4.297 4.550 -0.002 0.000 0.286 827 Y C 2.639 178.697 175.900 0.264 0.000 1.145 827 Y CA 1.871 60.060 58.100 0.148 0.000 1.148 827 Y CB -0.761 37.810 38.460 0.185 0.000 0.981 827 Y HN 0.146 nan 8.280 nan 0.000 0.507 828 K N 0.413 121.009 120.400 0.328 0.000 2.152 828 K HA -0.274 4.045 4.320 -0.002 0.000 0.206 828 K C 2.090 178.801 176.600 0.185 0.000 1.048 828 K CA 1.879 58.311 56.287 0.241 0.000 0.933 828 K CB -0.121 32.480 32.500 0.168 0.000 0.721 828 K HN 0.457 nan 8.250 nan 0.000 0.447 829 E N -0.391 119.903 120.200 0.157 0.000 2.028 829 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 829 E C 1.853 178.486 176.600 0.055 0.000 0.984 829 E CA 0.786 57.257 56.400 0.118 0.000 0.800 829 E CB -0.255 29.537 29.700 0.153 0.000 0.758 829 E HN 0.290 nan 8.360 nan 0.000 0.448 830 F N 0.406 120.267 119.950 -0.148 0.000 2.147 830 F HA -0.200 4.326 4.527 -0.002 0.000 0.301 830 F C 1.390 176.931 175.800 -0.432 0.000 1.084 830 F CA 1.538 59.311 58.000 -0.378 0.000 1.268 830 F CB -0.215 38.349 39.000 -0.727 0.000 1.009 830 F HN 0.050 nan 8.300 nan 0.000 0.486 831 F N -1.212 118.671 119.950 -0.111 0.000 2.732 831 F HA 0.089 4.614 4.527 -0.002 0.000 0.303 831 F C 2.113 177.830 175.800 -0.139 0.000 1.110 831 F CA 0.259 58.152 58.000 -0.177 0.000 1.355 831 F CB -0.134 38.845 39.000 -0.034 0.000 1.081 831 F HN -0.146 nan 8.300 nan 0.000 0.565 832 S N -1.091 114.613 115.700 0.006 0.000 2.499 832 S HA 0.055 4.524 4.470 -0.002 0.000 0.225 832 S C 0.981 175.551 174.600 -0.051 0.000 1.050 832 S CA -0.034 58.170 58.200 0.007 0.000 0.928 832 S CB 0.129 63.351 63.200 0.037 0.000 0.803 832 S HN 0.216 nan 8.310 nan 0.000 0.506 838 K N 2.413 122.815 120.400 0.004 0.000 2.491 838 K HA 0.216 4.535 4.320 -0.002 0.000 0.279 838 K C -0.068 176.534 176.600 0.003 0.000 1.026 838 K CA 0.540 56.828 56.287 0.001 0.000 1.070 838 K CB 0.469 32.970 32.500 0.001 0.000 0.887 838 K HN 0.474 nan 8.250 nan 0.000 0.481 839 A N 4.678 127.495 122.820 -0.005 0.000 2.386 839 A HA 0.113 4.432 4.320 -0.002 0.000 0.246 839 A C 0.138 177.721 177.584 -0.001 0.000 1.089 839 A CA -0.343 51.690 52.037 -0.007 0.000 0.790 839 A CB 0.386 19.372 19.000 -0.022 0.000 1.042 839 A HN 0.815 nan 8.150 nan 0.000 0.497 840 M N 1.358 120.960 119.600 0.002 0.000 2.162 840 M HA 0.429 4.907 4.480 -0.002 0.000 0.356 840 M C 1.068 177.370 176.300 0.004 0.000 1.303 840 M CA 1.568 56.871 55.300 0.005 0.000 1.116 840 M CB -0.021 32.585 32.600 0.009 0.000 1.632 840 M HN 1.735 nan 8.290 nan 0.000 0.469 841 G N 4.948 113.750 108.800 0.003 0.000 2.176 841 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.253 841 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.253 841 G C 0.366 175.266 174.900 0.001 0.000 0.979 841 G CA 0.551 45.652 45.100 0.003 0.000 0.641 841 G HN 0.999 nan 8.290 nan 0.000 0.530 842 N N -0.619 118.081 118.700 -0.001 0.000 2.754 842 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 842 N C 0.290 175.797 175.510 -0.005 0.000 1.093 842 N CA 1.637 54.686 53.050 -0.003 0.000 0.699 842 N CB -0.856 37.630 38.487 -0.002 0.000 1.016 842 N HN 0.848 nan 8.380 nan 0.000 0.552 843 R N 0.270 120.767 120.500 -0.006 0.000 2.790 843 R HA 0.227 4.566 4.340 -0.002 0.000 0.274 843 R C -1.579 174.711 176.300 -0.016 0.000 1.334 843 R CA -1.330 54.765 56.100 -0.008 0.000 1.543 843 R CB 1.030 31.328 30.300 -0.003 0.000 1.154 843 R HN 0.215 nan 8.270 nan 0.000 0.601 844 P HA -0.197 nan 4.420 nan 0.000 0.218 844 P C 1.562 178.833 177.300 -0.048 0.000 1.149 844 P CA 1.150 64.225 63.100 -0.042 0.000 0.817 844 P CB 0.129 31.806 31.700 -0.038 0.000 0.785 845 M N 0.702 120.285 119.600 -0.029 0.000 2.067 845 M HA -0.135 4.344 4.480 -0.002 0.000 0.260 845 M C 1.986 178.275 176.300 -0.018 0.000 1.069 845 M CA 2.265 57.551 55.300 -0.022 0.000 1.117 845 M CB -2.099 30.495 32.600 -0.010 0.000 1.334 845 M HN -0.160 nan 8.290 nan 0.000 0.407 846 E N 1.631 121.824 120.200 -0.011 0.000 2.110 846 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 846 E C 2.151 178.750 176.600 -0.001 0.000 0.988 846 E CA 2.458 58.856 56.400 -0.002 0.000 0.804 846 E CB -0.624 29.077 29.700 0.002 0.000 0.745 846 E HN 0.733 nan 8.360 nan 0.000 0.458 847 M N -0.744 118.847 119.600 -0.015 0.000 2.175 847 M HA 0.011 4.490 4.480 -0.002 0.000 0.264 847 M C 2.115 178.393 176.300 -0.037 0.000 1.063 847 M CA 1.931 57.218 55.300 -0.020 0.000 1.119 847 M CB -0.397 32.180 32.600 -0.039 0.000 1.377 847 M HN 0.214 nan 8.290 nan 0.000 0.415 848 M N 0.397 119.956 119.600 -0.068 0.000 2.447 848 M HA 0.082 4.561 4.480 -0.002 0.000 0.264 848 M C 0.727 177.020 176.300 -0.011 0.000 1.095 848 M CA 1.505 56.735 55.300 -0.116 0.000 1.125 848 M CB -0.448 32.059 32.600 -0.155 0.000 1.389 848 M HN 0.269 nan 8.290 nan 0.000 0.459 849 D N 0.013 120.419 120.400 0.010 0.000 2.162 849 D HA -0.006 4.633 4.640 -0.002 0.000 0.203 849 D C 1.942 178.282 176.300 0.066 0.000 0.967 849 D CA 0.955 54.978 54.000 0.037 0.000 0.840 849 D CB -0.049 40.766 40.800 0.025 0.000 0.972 849 D HN 0.385 nan 8.370 nan 0.000 0.482 850 R N 0.197 120.743 120.500 0.075 0.000 2.148 850 R HA -0.071 4.267 4.340 -0.002 0.000 0.227 850 R C 1.903 178.343 176.300 0.235 0.000 1.103 850 R CA 0.821 56.997 56.100 0.127 0.000 0.983 850 R CB 0.036 30.408 30.300 0.121 0.000 0.874 850 R HN 0.091 nan 8.270 nan 0.000 0.451 851 E N 1.160 121.478 120.200 0.197 0.000 2.046 851 E HA -0.098 4.251 4.350 -0.002 0.000 0.190 851 E C 1.420 178.257 176.600 0.395 0.000 0.982 851 E CA 1.300 57.874 56.400 0.289 0.000 0.800 851 E CB 0.203 29.998 29.700 0.158 0.000 0.756 851 E HN 0.073 nan 8.360 nan 0.000 0.449 852 K N -0.250 120.304 120.400 0.257 0.000 2.362 852 K HA -0.001 4.318 4.320 -0.002 0.000 0.200 852 K C 1.847 178.493 176.600 0.078 0.000 1.046 852 K CA 0.697 57.061 56.287 0.128 0.000 0.952 852 K CB 0.009 32.554 32.500 0.075 0.000 0.753 852 K HN 0.134 nan 8.250 nan 0.000 0.466 853 A N 0.131 123.015 122.820 0.106 0.000 2.121 853 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 853 A C 1.327 178.866 177.584 -0.074 0.000 1.154 853 A CA 0.968 53.008 52.037 0.005 0.000 0.679 853 A CB -0.378 18.592 19.000 -0.050 0.000 0.795 853 A HN 0.281 nan 8.150 nan 0.000 0.458 854 Y N -0.615 119.714 120.300 0.048 0.000 2.523 854 Y HA 0.067 4.616 4.550 -0.002 0.000 0.279 854 Y C 1.998 177.884 175.900 -0.023 0.000 1.139 854 Y CA -0.223 57.898 58.100 0.036 0.000 1.296 854 Y CB 0.066 38.566 38.460 0.067 0.000 1.045 854 Y HN 0.182 nan 8.280 nan 0.000 0.538 855 I N 1.036 121.614 120.570 0.013 0.000 2.113 855 I HA -0.266 3.902 4.170 -0.002 0.000 0.242 855 I C -0.389 175.604 176.117 -0.205 0.000 1.064 855 I CA 1.815 62.997 61.300 -0.197 0.000 1.320 855 I CB -2.249 35.578 38.000 -0.289 0.000 1.028 855 I HN 0.128 nan 8.210 nan 0.000 0.406 856 P HA -0.209 nan 4.420 nan 0.000 0.214 856 P C 1.690 178.977 177.300 -0.022 0.000 1.169 856 P CA 1.654 64.795 63.100 0.069 0.000 0.908 856 P CB -0.013 31.828 31.700 0.236 0.000 0.791 857 E N -1.004 119.214 120.200 0.031 0.000 2.150 857 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 857 E C 1.968 178.590 176.600 0.037 0.000 0.985 857 E CA 0.740 57.173 56.400 0.055 0.000 0.814 857 E CB -0.886 28.871 29.700 0.094 0.000 0.752 857 E HN 0.118 nan 8.360 nan 0.000 0.466 858 L N -0.083 121.144 121.223 0.007 0.000 2.109 858 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 858 L C 2.496 179.338 176.870 -0.047 0.000 1.086 858 L CA 1.219 56.051 54.840 -0.013 0.000 0.760 858 L CB -0.262 41.773 42.059 -0.042 0.000 0.910 858 L HN 0.209 nan 8.230 nan 0.000 0.437 859 Q N 0.692 120.367 119.800 -0.207 0.000 2.079 859 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 859 Q C 2.043 177.966 176.000 -0.129 0.000 0.974 859 Q CA 1.639 57.257 55.803 -0.310 0.000 0.840 859 Q CB -0.170 27.940 28.738 -1.047 0.000 0.898 859 Q HN 0.434 nan 8.270 nan 0.000 0.430 860 I N -0.047 120.461 120.570 -0.103 0.000 2.099 860 I HA -0.301 3.868 4.170 -0.002 0.000 0.239 860 I C 2.455 178.593 176.117 0.035 0.000 1.066 860 I CA 1.531 62.834 61.300 0.005 0.000 1.324 860 I CB -0.556 37.478 38.000 0.056 0.000 1.037 860 I HN 0.322 nan 8.210 nan 0.000 0.401 861 S N 0.521 116.270 115.700 0.082 0.000 2.419 861 S HA -0.252 4.217 4.470 -0.002 0.000 0.235 861 S C 2.058 176.802 174.600 0.240 0.000 1.019 861 S CA 1.375 59.681 58.200 0.176 0.000 0.982 861 S CB -0.537 62.791 63.200 0.215 0.000 0.789 861 S HN 0.445 nan 8.310 nan 0.000 0.490 862 F N 2.418 122.390 119.950 0.036 0.000 2.113 862 F HA 0.007 4.533 4.527 -0.002 0.000 0.297 862 F C 2.083 177.918 175.800 0.057 0.000 1.103 862 F CA 1.663 59.695 58.000 0.054 0.000 1.248 862 F CB -0.584 38.436 39.000 0.033 0.000 0.999 862 F HN 0.159 nan 8.300 nan 0.000 0.475 863 M N 0.414 119.859 119.600 -0.260 0.000 2.073 863 M HA -0.244 4.234 4.480 -0.002 0.000 0.258 863 M C 2.131 178.317 176.300 -0.190 0.000 1.070 863 M CA 1.939 57.060 55.300 -0.299 0.000 1.103 863 M CB -1.594 30.944 32.600 -0.105 0.000 1.321 863 M HN 0.288 nan 8.290 nan 0.000 0.405 864 E N -0.902 119.213 120.200 -0.141 0.000 2.072 864 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 864 E C 1.752 178.210 176.600 -0.236 0.000 0.985 864 E CA 1.267 57.543 56.400 -0.206 0.000 0.801 864 E CB -0.120 29.390 29.700 -0.317 0.000 0.750 864 E HN 0.677 nan 8.360 nan 0.000 0.452 865 H N -1.459 117.589 119.070 -0.037 0.000 2.582 865 H HA 0.105 4.660 4.556 -0.002 0.000 0.269 865 H C 1.249 176.539 175.328 -0.064 0.000 0.962 865 H CA 0.174 56.196 56.048 -0.042 0.000 1.230 865 H CB 0.761 30.512 29.762 -0.018 0.000 1.445 865 H HN 0.062 nan 8.280 nan 0.000 0.528 866 I N -0.947 119.635 120.570 0.019 0.000 3.664 866 I HA 0.195 4.364 4.170 -0.002 0.000 0.251 866 I C 2.284 178.356 176.117 -0.075 0.000 1.134 866 I CA 0.862 62.168 61.300 0.010 0.000 1.520 866 I CB -1.075 37.004 38.000 0.132 0.000 1.638 866 I HN 0.155 nan 8.210 nan 0.000 0.431 867 A N 1.035 123.650 122.820 -0.342 0.000 1.845 867 A HA -0.215 4.103 4.320 -0.002 0.000 0.215 867 A C 2.402 180.028 177.584 0.070 0.000 1.195 867 A CA 2.147 54.048 52.037 -0.226 0.000 0.616 867 A CB -0.753 17.930 19.000 -0.529 0.000 0.832 867 A HN 0.369 nan 8.150 nan 0.000 0.443 868 M N -0.393 119.224 119.600 0.028 0.000 2.065 868 M HA -0.118 4.361 4.480 -0.002 0.000 0.259 868 M C -0.860 175.609 176.300 0.283 0.000 1.069 868 M CA 2.268 57.680 55.300 0.185 0.000 1.110 868 M CB -0.786 31.874 32.600 0.099 0.000 1.328 868 M HN 0.205 nan 8.290 nan 0.000 0.405 869 P HA -0.138 nan 4.420 nan 0.000 0.218 869 P C 1.336 178.785 177.300 0.247 0.000 1.148 869 P CA 1.187 64.430 63.100 0.237 0.000 0.822 869 P CB -0.578 31.274 31.700 0.253 0.000 0.784 870 I N -3.467 117.209 120.570 0.176 0.000 2.315 870 I HA -0.210 3.958 4.170 -0.002 0.000 0.248 870 I C 1.846 177.874 176.117 -0.149 0.000 1.117 870 I CA 1.715 63.016 61.300 0.002 0.000 1.404 870 I CB -1.098 36.758 38.000 -0.240 0.000 1.071 870 I HN -0.134 nan 8.210 nan 0.000 0.419 871 Y N 0.661 121.039 120.300 0.130 0.000 2.519 871 Y HA 0.104 4.652 4.550 -0.002 0.000 0.287 871 Y C 2.480 178.462 175.900 0.136 0.000 1.128 871 Y CA 0.861 59.049 58.100 0.147 0.000 1.282 871 Y CB -0.268 38.287 38.460 0.158 0.000 1.027 871 Y HN 0.166 nan 8.280 nan 0.000 0.551 872 K N 0.700 121.206 120.400 0.177 0.000 2.062 872 K HA -0.124 4.194 4.320 -0.002 0.000 0.205 872 K C 1.764 178.324 176.600 -0.067 0.000 1.051 872 K CA 0.945 57.139 56.287 -0.154 0.000 0.941 872 K CB -0.245 32.101 32.500 -0.257 0.000 0.719 872 K HN 0.310 nan 8.250 nan 0.000 0.440 873 L N 1.143 122.364 121.223 -0.005 0.000 1.989 873 L HA -0.252 4.086 4.340 -0.002 0.000 0.211 873 L C 2.525 179.395 176.870 0.001 0.000 1.071 873 L CA 1.193 56.016 54.840 -0.029 0.000 0.749 873 L CB -0.507 41.534 42.059 -0.030 0.000 0.890 873 L HN 0.274 nan 8.230 nan 0.000 0.431 874 L N -0.392 120.861 121.223 0.050 0.000 2.013 874 L HA -0.321 4.018 4.340 -0.002 0.000 0.212 874 L C 2.784 179.760 176.870 0.177 0.000 1.073 874 L CA 1.807 56.738 54.840 0.151 0.000 0.753 874 L CB -0.455 41.694 42.059 0.150 0.000 0.890 874 L HN 0.500 nan 8.230 nan 0.000 0.432 875 Q N -0.398 119.460 119.800 0.097 0.000 2.119 875 Q HA -0.231 4.108 4.340 -0.002 0.000 0.201 875 Q C 1.642 177.647 176.000 0.009 0.000 0.972 875 Q CA 1.668 57.507 55.803 0.061 0.000 0.847 875 Q CB 0.083 28.821 28.738 0.000 0.000 0.903 875 Q HN 0.480 nan 8.270 nan 0.000 0.433 876 D N 0.389 120.766 120.400 -0.038 0.000 2.149 876 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 876 D C 1.886 178.132 176.300 -0.090 0.000 0.990 876 D CA 1.065 55.026 54.000 -0.065 0.000 0.839 876 D CB 0.011 40.762 40.800 -0.081 0.000 0.948 876 D HN 0.313 nan 8.370 nan 0.000 0.460 877 L N -1.518 119.624 121.223 -0.136 0.000 2.253 877 L HA 0.086 4.425 4.340 -0.002 0.000 0.205 877 L C 0.207 176.722 176.870 -0.592 0.000 1.078 877 L CA 0.406 55.016 54.840 -0.384 0.000 0.805 877 L CB 0.138 41.866 42.059 -0.552 0.000 0.963 877 L HN -0.152 nan 8.230 nan 0.000 0.459 878 F N -0.856 119.041 119.950 -0.088 0.000 2.513 878 F HA 0.352 4.878 4.527 -0.002 0.000 0.358 878 F C -1.770 174.016 175.800 -0.023 0.000 1.118 878 F CA -1.983 55.970 58.000 -0.078 0.000 1.037 878 F CB 0.846 39.751 39.000 -0.159 0.000 1.276 878 F HN -0.291 nan 8.300 nan 0.000 0.446 879 P HA -0.227 nan 4.420 nan 0.000 0.217 879 P C 1.280 178.647 177.300 0.112 0.000 1.151 879 P CA 1.589 64.748 63.100 0.098 0.000 0.849 879 P CB 0.201 31.947 31.700 0.076 0.000 0.787 880 K N -0.806 119.678 120.400 0.140 0.000 2.442 880 K HA -0.027 4.292 4.320 -0.002 0.000 0.198 880 K C 1.763 178.437 176.600 0.124 0.000 1.044 880 K CA 1.202 57.566 56.287 0.128 0.000 0.948 880 K CB -0.434 32.139 32.500 0.122 0.000 0.762 880 K HN 0.132 nan 8.250 nan 0.000 0.472 881 A N 1.011 123.897 122.820 0.110 0.000 2.238 881 A HA 0.182 4.501 4.320 -0.002 0.000 0.208 881 A C 2.203 179.808 177.584 0.034 0.000 1.177 881 A CA 0.896 52.960 52.037 0.045 0.000 0.804 881 A CB -0.220 18.838 19.000 0.098 0.000 0.823 881 A HN 0.252 nan 8.150 nan 0.000 0.482 882 A N 0.399 123.259 122.820 0.066 0.000 1.892 882 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 882 A C 1.813 179.436 177.584 0.064 0.000 1.188 882 A CA 1.929 54.020 52.037 0.090 0.000 0.631 882 A CB -0.654 18.395 19.000 0.082 0.000 0.822 882 A HN 0.604 nan 8.150 nan 0.000 0.447 883 E N -0.626 119.577 120.200 0.005 0.000 2.172 883 E HA -0.275 4.074 4.350 -0.002 0.000 0.213 883 E C 1.873 178.390 176.600 -0.139 0.000 1.051 883 E CA 1.927 58.294 56.400 -0.054 0.000 0.860 883 E CB -0.297 29.357 29.700 -0.078 0.000 0.755 883 E HN 0.687 nan 8.360 nan 0.000 0.462 884 L N -0.910 120.180 121.223 -0.220 0.000 2.095 884 L HA -0.139 4.200 4.340 -0.002 0.000 0.204 884 L C 2.427 179.192 176.870 -0.174 0.000 1.080 884 L CA 1.066 55.736 54.840 -0.283 0.000 0.759 884 L CB -0.482 41.418 42.059 -0.265 0.000 0.914 884 L HN 0.263 nan 8.230 nan 0.000 0.439 885 Y N 1.357 121.597 120.300 -0.100 0.000 2.163 885 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 885 Y C 2.597 178.466 175.900 -0.053 0.000 1.136 885 Y CA 1.531 59.611 58.100 -0.033 0.000 1.147 885 Y CB -0.084 38.404 38.460 0.046 0.000 0.987 885 Y HN 0.158 nan 8.280 nan 0.000 0.509 886 E N 0.255 120.399 120.200 -0.094 0.000 2.130 886 E HA -0.289 4.060 4.350 -0.002 0.000 0.196 886 E C 2.195 178.681 176.600 -0.190 0.000 0.998 886 E CA 1.531 57.841 56.400 -0.150 0.000 0.806 886 E CB -0.423 29.261 29.700 -0.026 0.000 0.738 886 E HN 0.356 nan 8.360 nan 0.000 0.459 887 R N 1.250 121.649 120.500 -0.169 0.000 2.066 887 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 887 R C 2.390 178.592 176.300 -0.164 0.000 1.131 887 R CA 1.039 57.056 56.100 -0.138 0.000 0.955 887 R CB -0.676 29.540 30.300 -0.139 0.000 0.851 887 R HN 0.026 nan 8.270 nan 0.000 0.432 888 V N 0.926 120.683 119.914 -0.263 0.000 2.392 888 V HA -0.217 3.902 4.120 -0.002 0.000 0.249 888 V C 2.338 178.303 176.094 -0.215 0.000 1.059 888 V CA 1.924 64.075 62.300 -0.248 0.000 1.051 888 V CB -0.964 30.666 31.823 -0.320 0.000 0.658 888 V HN 0.528 nan 8.190 nan 0.000 0.455 889 A N -0.841 121.766 122.820 -0.356 0.000 1.898 889 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 889 A C 2.540 180.051 177.584 -0.123 0.000 1.181 889 A CA 2.061 53.911 52.037 -0.311 0.000 0.620 889 A CB -0.742 17.974 19.000 -0.473 0.000 0.819 889 A HN 0.454 nan 8.150 nan 0.000 0.442 890 S N 0.015 115.658 115.700 -0.095 0.000 2.382 890 S HA -0.160 4.309 4.470 -0.002 0.000 0.228 890 S C 1.915 176.562 174.600 0.077 0.000 1.027 890 S CA 1.498 59.688 58.200 -0.018 0.000 0.991 890 S CB -0.535 62.657 63.200 -0.013 0.000 0.823 890 S HN 0.658 nan 8.310 nan 0.000 0.469 891 N N 1.350 120.123 118.700 0.122 0.000 2.142 891 N HA -0.045 4.694 4.740 -0.002 0.000 0.186 891 N C 1.810 177.561 175.510 0.401 0.000 1.023 891 N CA 0.732 53.975 53.050 0.323 0.000 0.852 891 N CB -0.516 38.148 38.487 0.294 0.000 0.998 891 N HN 0.422 nan 8.380 nan 0.000 0.424 892 R N 1.085 121.726 120.500 0.236 0.000 2.127 892 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 892 R C 1.591 178.015 176.300 0.207 0.000 1.134 892 R CA 1.223 57.466 56.100 0.237 0.000 0.975 892 R CB 0.054 30.402 30.300 0.080 0.000 0.865 892 R HN 0.155 nan 8.270 nan 0.000 0.447 893 E N -0.895 119.368 120.200 0.106 0.000 2.072 893 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 893 E C 1.680 178.267 176.600 -0.022 0.000 0.985 893 E CA 1.506 57.918 56.400 0.019 0.000 0.801 893 E CB -0.081 29.588 29.700 -0.052 0.000 0.750 893 E HN 0.456 nan 8.360 nan 0.000 0.452 894 H N -1.915 117.080 119.070 -0.125 0.000 2.353 894 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 894 H C 1.453 176.576 175.328 -0.343 0.000 1.090 894 H CA 1.803 57.563 56.048 -0.480 0.000 1.327 894 H CB -0.025 29.082 29.762 -1.091 0.000 1.383 894 H HN 0.253 nan 8.280 nan 0.000 0.508 895 W N -0.258 121.196 121.300 0.255 0.000 2.335 895 W HA -0.219 4.440 4.660 -0.002 0.000 0.311 895 W C 2.898 179.483 176.519 0.111 0.000 1.213 895 W CA 1.495 59.009 57.345 0.283 0.000 1.274 895 W CB -0.690 28.949 29.460 0.297 0.000 1.148 895 W HN 0.078 nan 8.180 nan 0.000 0.498 896 T N 0.433 115.156 114.554 0.281 0.000 2.720 896 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 896 T C 1.634 176.370 174.700 0.061 0.000 1.037 896 T CA 1.589 63.774 62.100 0.142 0.000 1.144 896 T CB -0.222 68.692 68.868 0.077 0.000 0.864 896 T HN 0.076 nan 8.240 nan 0.000 0.444 897 K N 0.814 121.202 120.400 -0.021 0.000 2.442 897 K HA -0.010 4.309 4.320 -0.002 0.000 0.199 897 K C 0.312 176.886 176.600 -0.044 0.000 1.044 897 K CA 0.428 56.669 56.287 -0.078 0.000 0.941 897 K CB -0.075 32.309 32.500 -0.193 0.000 0.759 897 K HN 0.292 nan 8.250 nan 0.000 0.472 898 V N 1.612 121.538 119.914 0.021 0.000 2.350 898 V HA 0.257 4.375 4.120 -0.002 0.000 0.276 898 V C 0.095 176.227 176.094 0.063 0.000 1.028 898 V CA -0.573 61.751 62.300 0.041 0.000 0.860 898 V CB 0.838 32.707 31.823 0.077 0.000 0.990 898 V HN 0.296 nan 8.190 nan 0.000 0.453 899 S N 0.000 115.714 115.700 0.024 0.000 2.498 899 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 899 S CA 0.000 58.207 58.200 0.012 0.000 1.107 899 S CB 0.000 63.202 63.200 0.002 0.000 0.593 899 S HN 0.000 nan 8.310 nan 0.000 0.517