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 1zi0_1_A DATA FIRST_RESID 535 DATA SEQUENCE TQEDVVVTLS HQGYVKYQPL SXXXXXXXXX XXXXXXXXXX XDFIDRLLVA DATA SEQUENCE NTHDHILCFS SRGRVYSMKV YQLPEATRGA RGRPIVNLLP LEQDERITAI DATA SEQUENCE LPVTEFEEGV KVFMATANGT VKKTVLTEFN RLRTAGKVAI KLVDGDELIG DATA SEQUENCE VDLTSGEDEV MLFSAEGKVV RFKESSVRAM GCNTTGVRGI RLGEGDKVVS DATA SEQUENCE LIVPRGDGAI LTATQNGYGK RTAVAEYPTK SRATKGVISI KVTERNGLVV DATA SEQUENCE GAVQVDDCDQ IMMITDAGTL VRTRVSEISI VGRNTQGVIL IRTAEDENVV DATA SEQUENCE GLQRVAE 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 535 T HA 0.000 nan 4.350 nan 0.000 0.228 535 T C 0.000 174.763 174.700 0.105 0.000 1.109 535 T CA 0.000 62.134 62.100 0.057 0.000 1.349 535 T CB 0.000 68.898 68.868 0.050 0.000 0.612 536 Q N 1.433 121.262 119.800 0.048 0.000 2.261 536 Q HA 0.775 5.115 4.340 -0.000 0.000 0.252 536 Q C -0.016 176.024 176.000 0.067 0.000 0.915 536 Q CA -0.041 55.804 55.803 0.069 0.000 0.915 536 Q CB 0.472 29.168 28.738 -0.070 0.000 1.204 536 Q HN 0.916 nan 8.270 nan 0.000 0.421 537 E N -0.199 120.059 120.200 0.096 0.000 2.422 537 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 537 E C -1.657 174.994 176.600 0.084 0.000 1.091 537 E CA -0.955 55.491 56.400 0.077 0.000 0.849 537 E CB 0.771 30.517 29.700 0.077 0.000 1.353 537 E HN 0.483 nan 8.360 nan 0.000 0.449 538 D N 1.096 121.537 120.400 0.069 0.000 2.350 538 D HA 0.366 5.005 4.640 -0.000 0.000 0.249 538 D C 0.028 176.381 176.300 0.089 0.000 1.119 538 D CA 0.049 54.089 54.000 0.068 0.000 0.886 538 D CB 1.786 42.616 40.800 0.050 0.000 1.195 538 D HN 0.444 nan 8.370 nan 0.000 0.437 539 V N -0.832 119.142 119.914 0.100 0.000 3.160 539 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 539 V C -0.552 175.611 176.094 0.115 0.000 1.181 539 V CA -0.881 61.505 62.300 0.143 0.000 1.047 539 V CB 1.983 33.960 31.823 0.257 0.000 1.068 539 V HN 0.190 nan 8.190 nan 0.000 0.441 540 V N 1.526 121.515 119.914 0.125 0.000 2.459 540 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 540 V C -0.365 175.802 176.094 0.123 0.000 1.029 540 V CA -0.449 61.908 62.300 0.095 0.000 0.874 540 V CB 1.620 33.484 31.823 0.067 0.000 0.985 540 V HN 0.783 nan 8.190 nan 0.000 0.438 541 V N 4.113 124.085 119.914 0.097 0.000 2.407 541 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 541 V C 0.150 176.289 176.094 0.075 0.000 1.018 541 V CA -0.413 61.948 62.300 0.103 0.000 0.842 541 V CB 1.869 33.737 31.823 0.075 0.000 0.996 541 V HN 1.030 nan 8.190 nan 0.000 0.426 542 T N 2.927 117.527 114.554 0.076 0.000 2.885 542 T HA 0.839 5.189 4.350 -0.000 0.000 0.285 542 T C -0.947 173.789 174.700 0.061 0.000 1.019 542 T CA -0.775 61.362 62.100 0.062 0.000 1.010 542 T CB 2.202 71.104 68.868 0.056 0.000 1.022 542 T HN 0.428 nan 8.240 nan 0.000 0.466 543 L N 2.309 123.563 121.223 0.051 0.000 2.409 543 L HA 0.692 5.032 4.340 -0.000 0.000 0.272 543 L C -0.022 176.865 176.870 0.029 0.000 0.980 543 L CA -0.326 54.538 54.840 0.040 0.000 0.826 543 L CB 2.065 44.140 42.059 0.027 0.000 1.268 543 L HN 1.023 nan 8.230 nan 0.000 0.407 544 S N 1.806 117.524 115.700 0.031 0.000 2.616 544 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 544 S C 1.048 175.590 174.600 -0.097 0.000 1.234 544 S CA -0.007 58.184 58.200 -0.015 0.000 1.028 544 S CB 0.875 64.103 63.200 0.046 0.000 0.988 544 S HN 0.848 nan 8.310 nan 0.000 0.522 545 H N 1.781 120.603 119.070 -0.414 0.000 2.460 545 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 545 H C 2.411 177.578 175.328 -0.268 0.000 1.103 545 H CA 2.793 58.526 56.048 -0.526 0.000 1.292 545 H CB -0.504 28.434 29.762 -1.373 0.000 1.376 545 H HN 0.820 nan 8.280 nan 0.000 0.531 546 Q N -0.051 119.650 119.800 -0.166 0.000 2.311 546 Q HA 0.260 4.600 4.340 -0.000 0.000 0.203 546 Q C 2.055 177.988 176.000 -0.111 0.000 0.954 546 Q CA 1.219 56.977 55.803 -0.075 0.000 0.885 546 Q CB -0.415 28.412 28.738 0.148 0.000 0.963 546 Q HN 0.821 nan 8.270 nan 0.000 0.471 547 G N -2.064 106.679 108.800 -0.096 0.000 2.183 547 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.168 547 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.168 547 G C -0.176 174.584 174.900 -0.234 0.000 1.008 547 G CA -0.123 44.864 45.100 -0.189 0.000 0.677 547 G HN 0.461 nan 8.290 nan 0.000 0.498 548 Y N -0.335 119.928 120.300 -0.061 0.000 2.310 548 Y HA 0.658 5.208 4.550 -0.000 0.000 0.326 548 Y C 0.563 176.449 175.900 -0.023 0.000 1.151 548 Y CA -0.631 57.447 58.100 -0.037 0.000 1.195 548 Y CB 1.992 40.434 38.460 -0.031 0.000 1.210 548 Y HN 0.231 nan 8.280 nan 0.000 0.483 549 V N 4.345 124.332 119.914 0.122 0.000 2.876 549 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 549 V C -1.208 174.949 176.094 0.105 0.000 1.085 549 V CA -0.662 61.691 62.300 0.088 0.000 0.945 549 V CB 1.797 33.647 31.823 0.045 0.000 1.017 549 V HN 0.930 nan 8.190 nan 0.000 0.428 550 K N 4.712 125.179 120.400 0.111 0.000 2.614 550 K HA 0.611 4.931 4.320 -0.000 0.000 0.293 550 K C -1.997 174.716 176.600 0.189 0.000 1.045 550 K CA -0.835 55.528 56.287 0.125 0.000 0.880 550 K CB 1.793 34.327 32.500 0.057 0.000 1.552 550 K HN 0.955 nan 8.250 nan 0.000 0.404 551 Y N -1.225 119.090 120.300 0.025 0.000 2.638 551 Y HA 0.584 5.133 4.550 -0.000 0.000 0.335 551 Y C -2.045 173.871 175.900 0.026 0.000 1.155 551 Y CA -0.721 57.394 58.100 0.025 0.000 1.046 551 Y CB 1.871 40.346 38.460 0.025 0.000 1.303 551 Y HN 0.942 nan 8.280 nan 0.000 0.460 552 Q N 0.400 120.204 119.800 0.008 0.000 2.617 552 Q HA 0.522 4.862 4.340 -0.000 0.000 0.270 552 Q C -3.441 172.604 176.000 0.075 0.000 0.967 552 Q CA -2.141 53.596 55.803 -0.110 0.000 0.887 552 Q CB 2.395 31.058 28.738 -0.126 0.000 1.516 552 Q HN 0.406 nan 8.270 nan 0.000 0.395 553 P HA -0.003 nan 4.420 nan 0.000 0.268 553 P C -0.567 176.764 177.300 0.052 0.000 1.208 553 P CA -0.032 63.117 63.100 0.081 0.000 0.777 553 P CB 0.451 32.186 31.700 0.060 0.000 0.875 554 L N 2.363 123.618 121.223 0.053 0.000 2.500 554 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 554 L C 0.776 177.662 176.870 0.026 0.000 1.149 554 L CA 0.996 55.859 54.840 0.038 0.000 0.897 554 L CB -0.510 41.571 42.059 0.037 0.000 1.178 554 L HN 0.632 nan 8.230 nan 0.000 0.473 577 F N -1.908 118.097 119.950 0.091 0.000 2.668 577 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 577 F C -0.641 175.199 175.800 0.067 0.000 1.117 577 F CA -1.700 56.326 58.000 0.043 0.000 0.951 577 F CB 0.733 39.731 39.000 -0.004 0.000 1.323 577 F HN 0.535 nan 8.300 nan 0.000 0.451 578 I N 2.566 123.291 120.570 0.259 0.000 2.742 578 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 578 I C 0.564 176.815 176.117 0.223 0.000 1.186 578 I CA 0.553 61.952 61.300 0.166 0.000 1.417 578 I CB 0.235 38.316 38.000 0.135 0.000 1.377 578 I HN 0.740 nan 8.210 nan 0.000 0.556 579 D N 6.402 126.863 120.400 0.102 0.000 2.290 579 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 579 D C 0.439 176.804 176.300 0.108 0.000 0.967 579 D CA 1.158 55.232 54.000 0.125 0.000 0.893 579 D CB 0.577 41.408 40.800 0.051 0.000 1.037 579 D HN 0.479 nan 8.370 nan 0.000 0.477 580 R N -0.640 119.905 120.500 0.074 0.000 2.522 580 R HA 0.636 4.976 4.340 -0.000 0.000 0.283 580 R C -0.881 175.451 176.300 0.054 0.000 1.074 580 R CA -0.521 55.615 56.100 0.061 0.000 0.925 580 R CB 1.966 32.295 30.300 0.049 0.000 1.205 580 R HN -0.001 nan 8.270 nan 0.000 0.436 581 L N 3.710 124.963 121.223 0.050 0.000 2.325 581 L HA 0.740 5.079 4.340 -0.000 0.000 0.281 581 L C -0.658 176.236 176.870 0.039 0.000 1.004 581 L CA -0.735 54.132 54.840 0.046 0.000 0.823 581 L CB 1.069 43.155 42.059 0.045 0.000 1.236 581 L HN 0.575 nan 8.230 nan 0.000 0.415 582 L N 2.938 124.185 121.223 0.040 0.000 2.341 582 L HA 0.890 5.230 4.340 -0.000 0.000 0.267 582 L C -0.497 176.395 176.870 0.037 0.000 1.009 582 L CA -1.382 53.478 54.840 0.033 0.000 0.819 582 L CB 2.062 44.138 42.059 0.028 0.000 1.323 582 L HN 0.437 nan 8.230 nan 0.000 0.425 583 V N 1.330 121.262 119.914 0.030 0.000 2.378 583 V HA 0.844 4.964 4.120 -0.000 0.000 0.288 583 V C 0.017 176.128 176.094 0.029 0.000 1.016 583 V CA -0.153 62.168 62.300 0.034 0.000 0.840 583 V CB 1.223 33.064 31.823 0.030 0.000 0.994 583 V HN 0.963 nan 8.190 nan 0.000 0.431 584 A N 4.592 127.432 122.820 0.034 0.000 2.525 584 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 584 A C -0.880 176.725 177.584 0.035 0.000 1.268 584 A CA -0.752 51.300 52.037 0.024 0.000 0.712 584 A CB 1.604 20.608 19.000 0.007 0.000 1.320 584 A HN 0.621 nan 8.150 nan 0.000 0.456 585 N N -0.494 118.227 118.700 0.034 0.000 2.405 585 N HA 0.223 4.963 4.740 -0.000 0.000 0.299 585 N C 1.131 176.674 175.510 0.056 0.000 1.075 585 N CA 0.486 53.572 53.050 0.060 0.000 0.884 585 N CB 1.889 40.419 38.487 0.071 0.000 1.194 585 N HN 0.748 nan 8.380 nan 0.000 0.491 586 T N 0.552 115.170 114.554 0.107 0.000 2.822 586 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 586 T C 0.873 175.598 174.700 0.041 0.000 1.064 586 T CA 1.453 63.604 62.100 0.084 0.000 1.131 586 T CB -0.420 68.581 68.868 0.222 0.000 0.858 586 T HN 0.616 nan 8.240 nan 0.000 0.483 587 H N 0.765 119.844 119.070 0.015 0.000 2.517 587 H HA 0.392 4.948 4.556 -0.000 0.000 0.282 587 H C 0.089 175.351 175.328 -0.111 0.000 1.023 587 H CA -0.657 55.377 56.048 -0.024 0.000 1.169 587 H CB -0.078 29.724 29.762 0.067 0.000 1.454 587 H HN 0.407 nan 8.280 nan 0.000 0.556 588 D N 0.020 120.407 120.400 -0.020 0.000 2.377 588 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 588 D C 0.225 176.453 176.300 -0.121 0.000 1.196 588 D CA 0.026 54.033 54.000 0.012 0.000 0.962 588 D CB 0.762 41.568 40.800 0.011 0.000 1.127 588 D HN 0.338 nan 8.370 nan 0.000 0.471 589 H N -0.765 118.274 119.070 -0.053 0.000 2.595 589 H HA 0.630 5.186 4.556 -0.000 0.000 0.346 589 H C -0.382 174.913 175.328 -0.054 0.000 1.181 589 H CA -0.574 55.451 56.048 -0.038 0.000 1.242 589 H CB 1.409 31.224 29.762 0.088 0.000 1.652 589 H HN 0.109 nan 8.280 nan 0.000 0.548 590 I N 2.144 122.770 120.570 0.093 0.000 2.512 590 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 590 I C -1.126 175.022 176.117 0.053 0.000 1.069 590 I CA -0.415 60.910 61.300 0.042 0.000 1.056 590 I CB 1.487 39.486 38.000 -0.003 0.000 1.229 590 I HN 0.193 nan 8.210 nan 0.000 0.429 591 L N 5.844 127.094 121.223 0.045 0.000 2.295 591 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 591 L C -0.845 176.008 176.870 -0.029 0.000 1.035 591 L CA -0.584 54.239 54.840 -0.029 0.000 0.806 591 L CB 1.618 43.645 42.059 -0.053 0.000 1.214 591 L HN 0.560 nan 8.230 nan 0.000 0.426 592 C N 3.139 122.372 119.300 -0.112 0.000 2.345 592 C HA 0.609 5.069 4.460 -0.000 0.000 0.323 592 C C -0.177 174.749 174.990 -0.107 0.000 1.276 592 C CA -0.843 58.181 59.018 0.011 0.000 1.543 592 C CB 0.279 28.062 27.740 0.071 0.000 2.211 592 C HN 0.467 nan 8.230 nan 0.000 0.493 593 F N 2.045 122.057 119.950 0.103 0.000 2.480 593 F HA 0.609 5.136 4.527 -0.000 0.000 0.329 593 F C 0.844 176.712 175.800 0.113 0.000 1.091 593 F CA -0.212 57.849 58.000 0.101 0.000 0.972 593 F CB 1.628 40.655 39.000 0.045 0.000 1.150 593 F HN 0.623 nan 8.300 nan 0.000 0.467 594 S N -0.302 115.576 115.700 0.297 0.000 2.704 594 S HA 0.329 4.799 4.470 -0.000 0.000 0.305 594 S C 0.768 175.465 174.600 0.161 0.000 1.107 594 S CA -0.104 58.222 58.200 0.210 0.000 0.993 594 S CB 1.436 64.775 63.200 0.231 0.000 1.110 594 S HN 0.679 nan 8.310 nan 0.000 0.534 595 S N 0.453 116.219 115.700 0.111 0.000 2.500 595 S HA -0.027 4.443 4.470 -0.000 0.000 0.239 595 S C 1.205 175.852 174.600 0.078 0.000 0.989 595 S CA 0.389 58.638 58.200 0.082 0.000 0.951 595 S CB -0.531 62.703 63.200 0.057 0.000 0.759 595 S HN 0.751 nan 8.310 nan 0.000 0.523 596 R N 0.624 121.178 120.500 0.091 0.000 2.466 596 R HA 0.320 4.660 4.340 -0.000 0.000 0.279 596 R C 1.156 177.503 176.300 0.079 0.000 0.976 596 R CA 0.326 56.472 56.100 0.077 0.000 1.081 596 R CB 0.037 30.381 30.300 0.073 0.000 1.215 596 R HN 0.526 nan 8.270 nan 0.000 0.546 597 G N 1.695 110.556 108.800 0.101 0.000 2.160 597 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 597 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 597 G C -0.085 174.869 174.900 0.090 0.000 1.008 597 G CA 0.061 45.224 45.100 0.105 0.000 0.724 597 G HN 0.283 nan 8.290 nan 0.000 0.514 598 R N -1.317 119.225 120.500 0.071 0.000 2.787 598 R HA 0.777 5.117 4.340 -0.000 0.000 0.271 598 R C -0.709 175.472 176.300 -0.198 0.000 0.993 598 R CA -0.737 55.309 56.100 -0.090 0.000 0.993 598 R CB 2.591 32.800 30.300 -0.151 0.000 1.155 598 R HN 0.324 nan 8.270 nan 0.000 0.486 599 V N 2.692 122.332 119.914 -0.457 0.000 2.588 599 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 599 V C -1.765 173.922 176.094 -0.677 0.000 1.042 599 V CA -0.591 61.377 62.300 -0.555 0.000 0.877 599 V CB 1.422 32.967 31.823 -0.465 0.000 0.996 599 V HN 0.601 nan 8.190 nan 0.000 0.425 600 Y N 3.913 124.096 120.300 -0.194 0.000 2.364 600 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 600 Y C 0.416 176.258 175.900 -0.096 0.000 0.975 600 Y CA -0.461 57.575 58.100 -0.106 0.000 1.089 600 Y CB 2.255 40.667 38.460 -0.079 0.000 1.192 600 Y HN 0.597 nan 8.280 nan 0.000 0.454 601 S N 5.377 121.120 115.700 0.070 0.000 2.503 601 S HA 0.904 5.374 4.470 -0.000 0.000 0.301 601 S C -0.861 173.775 174.600 0.059 0.000 1.087 601 S CA -0.691 57.551 58.200 0.071 0.000 1.042 601 S CB 0.423 63.682 63.200 0.098 0.000 1.043 601 S HN 0.698 nan 8.310 nan 0.000 0.489 602 M N 1.571 121.191 119.600 0.033 0.000 2.325 602 M HA 0.479 4.958 4.480 -0.000 0.000 0.285 602 M C -1.168 175.033 176.300 -0.166 0.000 1.119 602 M CA -0.949 54.318 55.300 -0.054 0.000 0.959 602 M CB 1.339 33.907 32.600 -0.053 0.000 1.737 602 M HN 0.277 nan 8.290 nan 0.000 0.486 603 K N 1.431 121.618 120.400 -0.354 0.000 2.355 603 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 603 K C 1.033 177.268 176.600 -0.608 0.000 1.003 603 K CA -0.227 55.665 56.287 -0.659 0.000 0.957 603 K CB 1.467 33.299 32.500 -1.113 0.000 0.939 603 K HN 0.604 nan 8.250 nan 0.000 0.482 604 V N 1.390 120.975 119.914 -0.549 0.000 2.380 604 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 604 V C 2.031 177.768 176.094 -0.595 0.000 1.063 604 V CA 2.222 64.249 62.300 -0.454 0.000 1.055 604 V CB -0.982 30.635 31.823 -0.342 0.000 0.657 604 V HN 0.961 nan 8.190 nan 0.000 0.455 605 Y N 0.099 120.121 120.300 -0.463 0.000 2.583 605 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 605 Y C 1.936 177.703 175.900 -0.221 0.000 1.157 605 Y CA 0.261 58.089 58.100 -0.454 0.000 1.315 605 Y CB -1.031 37.249 38.460 -0.300 0.000 1.021 605 Y HN 0.286 nan 8.280 nan 0.000 0.536 606 Q N 0.825 120.532 119.800 -0.155 0.000 2.365 606 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 606 Q C -0.059 175.947 176.000 0.010 0.000 0.929 606 Q CA -0.083 55.718 55.803 -0.004 0.000 0.948 606 Q CB 0.272 28.949 28.738 -0.102 0.000 1.043 606 Q HN 0.481 nan 8.270 nan 0.000 0.505 607 L N 1.751 122.971 121.223 -0.006 0.000 2.431 607 L HA 0.337 4.677 4.340 -0.000 0.000 0.260 607 L C -1.973 175.061 176.870 0.274 0.000 1.098 607 L CA -2.258 52.639 54.840 0.095 0.000 0.800 607 L CB 0.305 42.404 42.059 0.067 0.000 1.210 607 L HN -0.072 nan 8.230 nan 0.000 0.465 608 P HA 0.118 nan 4.420 nan 0.000 0.275 608 P C -0.658 176.710 177.300 0.114 0.000 1.276 608 P CA -0.098 63.098 63.100 0.161 0.000 0.782 608 P CB 0.612 32.369 31.700 0.094 0.000 0.851 609 E N 2.832 123.016 120.200 -0.026 0.000 1.852 609 E HA 0.352 4.702 4.350 -0.000 0.000 0.276 609 E C 1.255 177.695 176.600 -0.266 0.000 1.163 609 E CA 0.054 56.154 56.400 -0.501 0.000 1.117 609 E CB -0.176 29.193 29.700 -0.553 0.000 1.124 609 E HN 0.553 nan 8.360 nan 0.000 0.458 610 A N 0.997 123.710 122.820 -0.178 0.000 1.874 610 A HA 0.476 4.796 4.320 -0.000 0.000 0.214 610 A C 1.975 179.490 177.584 -0.115 0.000 1.189 610 A CA 2.307 54.283 52.037 -0.102 0.000 0.615 610 A CB -0.822 18.150 19.000 -0.048 0.000 0.830 610 A HN 2.137 nan 8.150 nan 0.000 0.443 611 T N -3.623 110.850 114.554 -0.134 0.000 0.541 611 T HA 0.324 4.674 4.350 -0.000 0.000 0.774 611 T C 1.303 175.967 174.700 -0.061 0.000 0.992 611 T CA 2.877 64.914 62.100 -0.104 0.000 4.077 611 T CB -1.663 67.136 68.868 -0.114 0.000 2.303 611 T HN 2.606 nan 8.240 nan 0.000 0.398 612 R N -1.250 119.222 120.500 -0.045 0.000 3.676 612 R HA 0.300 4.640 4.340 -0.000 0.000 0.537 612 R C 1.872 178.156 176.300 -0.027 0.000 0.241 612 R CA 2.689 58.770 56.100 -0.032 0.000 1.670 612 R CB -1.773 28.508 30.300 -0.032 0.000 0.948 612 R HN 2.918 nan 8.270 nan 0.000 0.589 613 G N -1.370 107.414 108.800 -0.027 0.000 2.343 613 G HA2 0.811 4.771 3.960 -0.000 0.000 0.319 613 G HA3 0.811 4.771 3.960 -0.000 0.000 0.319 613 G C 0.692 175.569 174.900 -0.038 0.000 1.126 613 G CA 1.359 46.443 45.100 -0.026 0.000 0.889 613 G HN 2.654 nan 8.290 nan 0.000 0.457 614 A N 0.341 123.133 122.820 -0.047 0.000 4.772 614 A HA 0.594 4.914 4.320 -0.000 0.000 0.553 614 A C 0.894 178.433 177.584 -0.075 0.000 1.107 614 A CA 1.735 53.727 52.037 -0.075 0.000 0.419 614 A CB -1.384 17.570 19.000 -0.077 0.000 3.151 614 A HN 3.497 nan 8.150 nan 0.000 0.491 615 R N -1.422 119.013 120.500 -0.109 0.000 4.183 615 R HA 0.623 4.963 4.340 -0.000 0.000 0.302 615 R C 0.937 177.221 176.300 -0.027 0.000 0.241 615 R CA 1.392 57.449 56.100 -0.073 0.000 1.015 615 R CB -2.116 28.160 30.300 -0.040 0.000 1.175 615 R HN 3.598 nan 8.270 nan 0.000 0.468 616 G N -0.396 108.429 108.800 0.042 0.000 2.712 616 G HA2 0.392 4.351 3.960 -0.000 0.000 0.686 616 G HA3 0.392 4.351 3.960 -0.000 0.000 0.686 616 G C -0.420 174.627 174.900 0.246 0.000 1.181 616 G CA 0.264 45.433 45.100 0.115 0.000 0.762 616 G HN 1.437 nan 8.290 nan 0.000 0.641 617 R N 1.606 122.208 120.500 0.170 0.000 2.573 617 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 617 R C -2.524 173.767 176.300 -0.015 0.000 1.009 617 R CA -1.702 54.473 56.100 0.124 0.000 1.059 617 R CB 0.983 31.310 30.300 0.045 0.000 1.112 617 R HN 0.326 nan 8.270 nan 0.000 0.517 618 P HA 0.021 nan 4.420 nan 0.000 0.276 618 P C 0.437 177.611 177.300 -0.210 0.000 1.235 618 P CA -0.077 62.775 63.100 -0.413 0.000 0.772 618 P CB 0.492 31.889 31.700 -0.504 0.000 0.871 619 I N 5.474 125.936 120.570 -0.180 0.000 2.315 619 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 619 I C 1.588 177.616 176.117 -0.148 0.000 1.125 619 I CA 1.667 62.890 61.300 -0.128 0.000 1.392 619 I CB -0.343 37.593 38.000 -0.106 0.000 1.065 619 I HN 0.211 nan 8.210 nan 0.000 0.424 620 V N -1.195 118.619 119.914 -0.166 0.000 3.444 620 V HA 0.031 4.151 4.120 -0.000 0.000 0.271 620 V C 1.716 177.726 176.094 -0.140 0.000 1.188 620 V CA 1.633 63.838 62.300 -0.158 0.000 1.168 620 V CB -2.506 29.229 31.823 -0.147 0.000 0.810 620 V HN 0.578 nan 8.190 nan 0.000 0.500 621 N N 0.016 118.639 118.700 -0.128 0.000 2.205 621 N HA 0.425 5.165 4.740 -0.000 0.000 0.201 621 N C 1.436 176.898 175.510 -0.079 0.000 1.128 621 N CA 0.626 53.618 53.050 -0.095 0.000 0.867 621 N CB -0.104 38.332 38.487 -0.084 0.000 0.996 621 N HN 0.562 nan 8.380 nan 0.000 0.503 622 L N -0.762 120.406 121.223 -0.092 0.000 2.575 622 L HA 0.449 4.789 4.340 -0.000 0.000 0.228 622 L C -0.122 176.689 176.870 -0.099 0.000 1.075 622 L CA 0.308 55.104 54.840 -0.072 0.000 0.867 622 L CB 0.427 42.450 42.059 -0.059 0.000 1.097 622 L HN 0.193 nan 8.230 nan 0.000 0.485 623 L N 1.250 122.375 121.223 -0.164 0.000 2.346 623 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 623 L C -2.186 174.533 176.870 -0.252 0.000 1.006 623 L CA -1.716 52.964 54.840 -0.267 0.000 0.817 623 L CB 1.650 43.420 42.059 -0.481 0.000 1.272 623 L HN -0.228 nan 8.230 nan 0.000 0.421 624 P HA 0.152 nan 4.420 nan 0.000 0.241 624 P C -0.631 176.595 177.300 -0.122 0.000 1.760 624 P CA 0.044 63.080 63.100 -0.107 0.000 1.081 624 P CB -0.167 31.522 31.700 -0.018 0.000 1.975 625 L N 1.009 122.130 121.223 -0.169 0.000 2.399 625 L HA 0.340 4.680 4.340 -0.000 0.000 0.266 625 L C 1.276 178.115 176.870 -0.052 0.000 1.114 625 L CA -0.875 53.890 54.840 -0.126 0.000 0.804 625 L CB 0.641 42.600 42.059 -0.167 0.000 1.146 625 L HN 0.105 nan 8.230 nan 0.000 0.451 626 E N 0.269 120.459 120.200 -0.015 0.000 2.351 626 E HA -0.021 4.329 4.350 -0.000 0.000 0.255 626 E C 0.659 177.250 176.600 -0.015 0.000 1.188 626 E CA -0.132 56.264 56.400 -0.005 0.000 0.940 626 E CB 0.894 30.602 29.700 0.014 0.000 1.094 626 E HN 0.474 nan 8.360 nan 0.000 0.474 627 Q N 0.810 120.603 119.800 -0.011 0.000 1.985 627 Q HA -0.234 4.106 4.340 -0.000 0.000 0.207 627 Q C 1.502 177.494 176.000 -0.014 0.000 0.996 627 Q CA 2.699 58.493 55.803 -0.015 0.000 0.851 627 Q CB -0.978 27.754 28.738 -0.009 0.000 0.921 627 Q HN 0.766 nan 8.270 nan 0.000 0.418 628 D N -0.411 119.986 120.400 -0.004 0.000 2.370 628 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 628 D C 0.373 176.675 176.300 0.004 0.000 1.143 628 D CA 0.424 54.423 54.000 -0.002 0.000 0.834 628 D CB -0.179 40.624 40.800 0.004 0.000 0.944 628 D HN 0.669 nan 8.370 nan 0.000 0.504 629 E N 0.973 121.174 120.200 0.002 0.000 2.115 629 E HA 0.344 4.694 4.350 -0.000 0.000 0.282 629 E C 0.273 176.873 176.600 -0.001 0.000 0.987 629 E CA -0.727 55.681 56.400 0.014 0.000 0.797 629 E CB 0.572 30.288 29.700 0.027 0.000 1.086 629 E HN 0.580 nan 8.360 nan 0.000 0.397 630 R N 3.691 124.198 120.500 0.013 0.000 2.873 630 R HA 0.524 4.864 4.340 -0.000 0.000 0.264 630 R C -0.409 175.908 176.300 0.028 0.000 1.026 630 R CA -0.925 55.175 56.100 0.000 0.000 1.002 630 R CB 0.892 31.188 30.300 -0.006 0.000 1.174 630 R HN 0.390 nan 8.270 nan 0.000 0.488 631 I N 2.006 122.586 120.570 0.016 0.000 2.352 631 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 631 I C 0.905 177.058 176.117 0.061 0.000 1.036 631 I CA -0.367 60.964 61.300 0.052 0.000 1.336 631 I CB 1.855 39.870 38.000 0.025 0.000 1.407 631 I HN 0.907 nan 8.210 nan 0.000 0.497 632 T N 1.886 116.499 114.554 0.098 0.000 3.040 632 T HA 0.550 4.900 4.350 -0.000 0.000 0.250 632 T C 0.325 175.070 174.700 0.075 0.000 1.058 632 T CA -0.178 61.968 62.100 0.077 0.000 0.988 632 T CB 0.436 69.346 68.868 0.071 0.000 0.993 632 T HN 0.628 nan 8.240 nan 0.000 0.519 633 A N 0.824 123.718 122.820 0.122 0.000 2.582 633 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 633 A C -1.743 175.958 177.584 0.195 0.000 1.059 633 A CA -0.962 51.140 52.037 0.108 0.000 0.705 633 A CB 0.937 19.942 19.000 0.009 0.000 1.279 633 A HN 0.374 nan 8.150 nan 0.000 0.404 634 I N 2.115 122.765 120.570 0.133 0.000 2.478 634 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 634 I C -1.146 175.034 176.117 0.104 0.000 1.042 634 I CA -0.363 61.018 61.300 0.136 0.000 1.067 634 I CB 1.770 39.817 38.000 0.078 0.000 1.233 634 I HN 0.497 nan 8.210 nan 0.000 0.431 635 L N 7.636 128.939 121.223 0.133 0.000 2.343 635 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 635 L C -2.561 174.326 176.870 0.028 0.000 0.996 635 L CA -1.842 53.040 54.840 0.070 0.000 0.831 635 L CB 1.534 43.641 42.059 0.081 0.000 1.232 635 L HN 0.229 nan 8.230 nan 0.000 0.413 636 P HA 0.207 nan 4.420 nan 0.000 0.275 636 P C -0.915 176.344 177.300 -0.067 0.000 1.227 636 P CA -0.211 62.878 63.100 -0.019 0.000 0.781 636 P CB 1.318 33.010 31.700 -0.014 0.000 0.906 637 V N 3.016 122.874 119.914 -0.094 0.000 2.569 637 V HA 0.162 4.282 4.120 -0.000 0.000 0.301 637 V C 0.808 176.802 176.094 -0.166 0.000 1.044 637 V CA -0.131 62.029 62.300 -0.234 0.000 0.874 637 V CB 1.703 33.212 31.823 -0.522 0.000 1.002 637 V HN 0.521 nan 8.190 nan 0.000 0.424 638 T N 2.529 116.998 114.554 -0.142 0.000 2.901 638 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 638 T C 0.647 175.322 174.700 -0.042 0.000 1.035 638 T CA 1.512 63.588 62.100 -0.040 0.000 1.142 638 T CB 0.215 69.069 68.868 -0.023 0.000 0.869 638 T HN 0.910 nan 8.240 nan 0.000 0.442 639 E N 0.363 120.481 120.200 -0.136 0.000 2.356 639 E HA 0.580 4.930 4.350 -0.000 0.000 0.275 639 E C -1.465 175.025 176.600 -0.183 0.000 0.904 639 E CA -0.858 55.505 56.400 -0.061 0.000 0.757 639 E CB 0.596 30.309 29.700 0.021 0.000 1.232 639 E HN 0.275 nan 8.360 nan 0.000 0.442 640 F N 1.762 121.695 119.950 -0.028 0.000 2.606 640 F HA 0.478 5.005 4.527 -0.000 0.000 0.347 640 F C 1.506 177.311 175.800 0.008 0.000 1.207 640 F CA 0.309 58.299 58.000 -0.016 0.000 1.306 640 F CB 0.037 39.019 39.000 -0.030 0.000 1.657 640 F HN 0.790 nan 8.300 nan 0.000 0.606 641 E N 0.370 120.625 120.200 0.093 0.000 2.436 641 E HA -0.053 4.297 4.350 -0.000 0.000 0.262 641 E C 1.366 178.018 176.600 0.087 0.000 1.063 641 E CA 0.191 56.635 56.400 0.074 0.000 0.944 641 E CB 0.354 30.074 29.700 0.033 0.000 0.950 641 E HN 0.631 nan 8.360 nan 0.000 0.444 642 E N 0.501 120.743 120.200 0.070 0.000 2.110 642 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 642 E C 1.883 178.519 176.600 0.060 0.000 0.988 642 E CA 1.750 58.188 56.400 0.065 0.000 0.804 642 E CB -0.216 29.513 29.700 0.049 0.000 0.745 642 E HN 0.649 nan 8.360 nan 0.000 0.458 643 G N -0.318 108.511 108.800 0.048 0.000 3.371 643 G HA2 0.237 4.197 3.960 -0.000 0.000 0.248 643 G HA3 0.237 4.197 3.960 -0.000 0.000 0.248 643 G C -0.276 174.651 174.900 0.045 0.000 1.161 643 G CA -0.208 44.919 45.100 0.044 0.000 0.796 643 G HN 0.050 nan 8.290 nan 0.000 0.539 644 V N -0.122 119.823 119.914 0.052 0.000 2.732 644 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 644 V C -0.169 175.968 176.094 0.072 0.000 1.053 644 V CA -0.731 61.596 62.300 0.045 0.000 0.957 644 V CB 1.955 33.791 31.823 0.021 0.000 1.018 644 V HN 0.144 nan 8.190 nan 0.000 0.452 645 K N 1.211 121.653 120.400 0.069 0.000 2.395 645 K HA 0.737 5.057 4.320 -0.000 0.000 0.247 645 K C -1.516 175.128 176.600 0.073 0.000 0.973 645 K CA -0.653 55.693 56.287 0.099 0.000 0.828 645 K CB 2.447 35.022 32.500 0.125 0.000 1.272 645 K HN 0.388 nan 8.250 nan 0.000 0.439 646 V N 2.637 122.596 119.914 0.075 0.000 2.370 646 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 646 V C -1.124 174.988 176.094 0.030 0.000 1.029 646 V CA -0.528 61.763 62.300 -0.015 0.000 0.870 646 V CB 0.597 32.345 31.823 -0.125 0.000 0.984 646 V HN 0.549 nan 8.190 nan 0.000 0.451 647 F N 6.514 126.399 119.950 -0.108 0.000 2.444 647 F HA 0.726 5.253 4.527 -0.000 0.000 0.342 647 F C -0.053 175.674 175.800 -0.122 0.000 1.121 647 F CA -0.599 57.355 58.000 -0.077 0.000 0.997 647 F CB 1.439 40.400 39.000 -0.065 0.000 1.130 647 F HN 0.366 nan 8.300 nan 0.000 0.454 648 M N 5.482 124.815 119.600 -0.444 0.000 2.456 648 M HA 0.728 5.208 4.480 -0.000 0.000 0.324 648 M C -0.966 175.215 176.300 -0.197 0.000 1.124 648 M CA -0.796 54.358 55.300 -0.244 0.000 0.959 648 M CB 2.213 34.699 32.600 -0.191 0.000 1.692 648 M HN 0.625 nan 8.290 nan 0.000 0.444 649 A N 1.412 124.215 122.820 -0.028 0.000 2.359 649 A HA 0.794 5.114 4.320 -0.000 0.000 0.303 649 A C -0.309 177.294 177.584 0.031 0.000 1.066 649 A CA -0.677 51.385 52.037 0.041 0.000 0.730 649 A CB 1.147 20.230 19.000 0.138 0.000 1.211 649 A HN 0.822 nan 8.150 nan 0.000 0.439 650 T N -0.953 113.620 114.554 0.032 0.000 2.936 650 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 650 T C 1.157 175.884 174.700 0.045 0.000 1.003 650 T CA 0.080 62.200 62.100 0.033 0.000 1.005 650 T CB 1.575 70.457 68.868 0.024 0.000 1.097 650 T HN 1.384 nan 8.240 nan 0.000 0.532 651 A N 1.341 124.187 122.820 0.042 0.000 2.119 651 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 651 A C 1.914 179.523 177.584 0.042 0.000 1.153 651 A CA 1.110 53.174 52.037 0.045 0.000 0.692 651 A CB -0.904 18.120 19.000 0.040 0.000 0.799 651 A HN 0.917 nan 8.150 nan 0.000 0.458 652 N N -1.041 117.681 118.700 0.036 0.000 2.314 652 N HA 0.242 4.982 4.740 -0.000 0.000 0.200 652 N C 0.874 176.406 175.510 0.036 0.000 1.135 652 N CA 0.898 53.968 53.050 0.032 0.000 0.835 652 N CB -0.182 38.320 38.487 0.025 0.000 0.989 652 N HN 0.656 nan 8.380 nan 0.000 0.478 653 G N -0.995 107.833 108.800 0.047 0.000 2.157 653 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 653 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 653 G C -0.068 174.869 174.900 0.061 0.000 0.982 653 G CA 0.353 45.488 45.100 0.058 0.000 0.650 653 G HN 0.473 nan 8.290 nan 0.000 0.527 654 T N 0.362 114.943 114.554 0.045 0.000 2.899 654 T HA 0.686 5.036 4.350 -0.000 0.000 0.284 654 T C 0.468 175.187 174.700 0.031 0.000 1.004 654 T CA 0.259 62.377 62.100 0.031 0.000 1.043 654 T CB 2.265 71.139 68.868 0.009 0.000 1.013 654 T HN 1.472 nan 8.240 nan 0.000 0.518 655 V N -0.921 118.995 119.914 0.003 0.000 3.159 655 V HA 0.934 5.054 4.120 -0.000 0.000 0.308 655 V C -1.014 174.955 176.094 -0.208 0.000 1.190 655 V CA -1.092 61.155 62.300 -0.088 0.000 1.037 655 V CB 2.185 34.066 31.823 0.097 0.000 1.060 655 V HN 0.953 nan 8.190 nan 0.000 0.437 656 K N 1.467 121.588 120.400 -0.464 0.000 2.610 656 K HA 0.589 4.909 4.320 -0.000 0.000 0.278 656 K C -2.006 174.306 176.600 -0.480 0.000 0.964 656 K CA -0.656 55.424 56.287 -0.346 0.000 0.859 656 K CB 2.597 34.995 32.500 -0.170 0.000 1.434 656 K HN 1.157 nan 8.250 nan 0.000 0.410 657 K N 1.121 121.384 120.400 -0.229 0.000 2.464 657 K HA 0.591 4.910 4.320 -0.000 0.000 0.253 657 K C -1.559 175.057 176.600 0.026 0.000 0.933 657 K CA -0.635 55.591 56.287 -0.102 0.000 0.801 657 K CB 2.297 34.812 32.500 0.026 0.000 1.271 657 K HN 0.446 nan 8.250 nan 0.000 0.430 658 T N 1.251 115.868 114.554 0.105 0.000 2.912 658 T HA 0.291 4.641 4.350 -0.000 0.000 0.299 658 T C -0.512 174.323 174.700 0.224 0.000 1.052 658 T CA -0.871 61.328 62.100 0.166 0.000 0.996 658 T CB 1.558 70.571 68.868 0.242 0.000 1.070 658 T HN 0.605 nan 8.240 nan 0.000 0.465 659 V N 2.570 122.591 119.914 0.179 0.000 2.655 659 V HA 0.256 4.376 4.120 -0.000 0.000 0.300 659 V C 1.601 177.870 176.094 0.292 0.000 1.044 659 V CA -0.373 62.036 62.300 0.182 0.000 1.095 659 V CB 0.101 31.995 31.823 0.118 0.000 0.952 659 V HN 0.807 nan 8.190 nan 0.000 0.485 660 L N 4.701 126.089 121.223 0.275 0.000 2.263 660 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 660 L C 2.561 179.719 176.870 0.480 0.000 1.111 660 L CA 2.729 57.794 54.840 0.375 0.000 0.773 660 L CB -0.868 41.315 42.059 0.207 0.000 0.906 660 L HN 1.099 nan 8.230 nan 0.000 0.439 661 T N -4.637 110.088 114.554 0.285 0.000 3.051 661 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 661 T C 1.591 176.322 174.700 0.051 0.000 1.127 661 T CA 0.848 63.047 62.100 0.165 0.000 1.107 661 T CB -0.394 68.527 68.868 0.087 0.000 0.898 661 T HN 0.322 nan 8.240 nan 0.000 0.517 662 E N 0.495 120.734 120.200 0.064 0.000 2.427 662 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 662 E C 0.453 176.821 176.600 -0.387 0.000 1.028 662 E CA 0.430 56.711 56.400 -0.199 0.000 0.864 662 E CB -0.137 29.365 29.700 -0.329 0.000 0.813 662 E HN 0.696 nan 8.360 nan 0.000 0.514 663 F N 1.043 120.966 119.950 -0.045 0.000 2.653 663 F HA 0.073 4.600 4.527 -0.000 0.000 0.304 663 F C 1.736 177.288 175.800 -0.415 0.000 1.092 663 F CA -0.324 57.630 58.000 -0.076 0.000 1.279 663 F CB -0.201 38.882 39.000 0.138 0.000 1.044 663 F HN -0.036 nan 8.300 nan 0.000 0.564 664 N N 2.045 120.406 118.700 -0.566 0.000 2.104 664 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 664 N C 1.188 176.279 175.510 -0.699 0.000 1.024 664 N CA 1.797 54.145 53.050 -1.170 0.000 0.853 664 N CB -0.450 37.627 38.487 -0.683 0.000 1.008 664 N HN 0.319 nan 8.380 nan 0.000 0.424 665 R N 0.824 121.113 120.500 -0.351 0.000 2.989 665 R HA 0.539 4.879 4.340 -0.000 0.000 0.340 665 R C -0.425 175.802 176.300 -0.122 0.000 1.205 665 R CA -0.305 55.679 56.100 -0.193 0.000 1.235 665 R CB -1.105 29.112 30.300 -0.140 0.000 1.394 665 R HN 0.254 nan 8.270 nan 0.000 0.598 666 L N 1.749 122.913 121.223 -0.098 0.000 2.418 666 L HA 0.694 5.034 4.340 -0.000 0.000 0.265 666 L C 0.847 177.705 176.870 -0.019 0.000 1.143 666 L CA -0.651 54.156 54.840 -0.056 0.000 0.809 666 L CB 1.110 43.158 42.059 -0.019 0.000 1.124 666 L HN 0.878 nan 8.230 nan 0.000 0.456 667 R N 1.157 121.643 120.500 -0.024 0.000 2.607 667 R HA 0.458 4.798 4.340 -0.000 0.000 0.261 667 R C 0.766 177.083 176.300 0.028 0.000 1.051 667 R CA -0.074 56.026 56.100 0.000 0.000 1.110 667 R CB 0.252 30.549 30.300 -0.005 0.000 1.158 667 R HN 0.658 nan 8.270 nan 0.000 0.543 668 T N 0.364 114.944 114.554 0.044 0.000 2.951 668 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 668 T C 1.725 176.517 174.700 0.154 0.000 1.073 668 T CA 1.469 63.616 62.100 0.079 0.000 1.134 668 T CB -0.215 68.678 68.868 0.042 0.000 0.884 668 T HN 0.706 nan 8.240 nan 0.000 0.479 669 A N 0.683 123.572 122.820 0.114 0.000 2.121 669 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 669 A C 1.412 179.121 177.584 0.208 0.000 1.154 669 A CA 0.911 53.041 52.037 0.155 0.000 0.679 669 A CB -0.940 18.103 19.000 0.072 0.000 0.795 669 A HN 0.798 nan 8.150 nan 0.000 0.458 670 G N -0.814 108.008 108.800 0.036 0.000 2.756 670 G HA2 0.086 4.046 3.960 -0.000 0.000 0.678 670 G HA3 0.086 4.046 3.960 -0.000 0.000 0.678 670 G C -0.479 174.254 174.900 -0.278 0.000 1.349 670 G CA 0.025 44.906 45.100 -0.364 0.000 0.847 670 G HN 1.410 nan 8.290 nan 0.000 0.548 671 K N -2.441 117.741 120.400 -0.363 0.000 2.615 671 K HA 0.670 4.990 4.320 -0.000 0.000 0.291 671 K C -0.795 175.683 176.600 -0.204 0.000 1.017 671 K CA -1.056 55.101 56.287 -0.217 0.000 0.882 671 K CB 1.211 33.609 32.500 -0.169 0.000 1.522 671 K HN 0.940 nan 8.250 nan 0.000 0.412 672 V N 1.722 121.561 119.914 -0.125 0.000 2.479 672 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 672 V C 0.944 177.011 176.094 -0.046 0.000 1.031 672 V CA 0.798 63.053 62.300 -0.074 0.000 1.038 672 V CB 0.545 32.338 31.823 -0.049 0.000 0.981 672 V HN 0.957 nan 8.190 nan 0.000 0.478 673 A N 5.627 128.465 122.820 0.031 0.000 2.085 673 A HA 0.482 4.802 4.320 -0.000 0.000 0.208 673 A C 0.625 178.284 177.584 0.126 0.000 1.191 673 A CA 0.390 52.517 52.037 0.150 0.000 0.799 673 A CB 0.330 19.548 19.000 0.364 0.000 0.877 673 A HN 0.682 nan 8.150 nan 0.000 0.473 674 I N -0.314 120.305 120.570 0.081 0.000 2.685 674 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 674 I C -1.342 174.792 176.117 0.028 0.000 1.292 674 I CA -0.702 60.627 61.300 0.048 0.000 1.050 674 I CB 1.756 39.786 38.000 0.049 0.000 1.301 674 I HN 0.065 nan 8.210 nan 0.000 0.425 675 K N 8.008 128.415 120.400 0.011 0.000 2.297 675 K HA 0.525 4.845 4.320 -0.000 0.000 0.286 675 K C -1.623 174.982 176.600 0.009 0.000 1.053 675 K CA -0.346 55.944 56.287 0.006 0.000 0.940 675 K CB 0.755 33.254 32.500 -0.002 0.000 1.019 675 K HN 0.595 nan 8.250 nan 0.000 0.475 676 L N 4.897 126.127 121.223 0.013 0.000 2.325 676 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 676 L C 0.029 176.906 176.870 0.011 0.000 1.023 676 L CA -1.352 53.497 54.840 0.014 0.000 0.811 676 L CB 1.658 43.730 42.059 0.022 0.000 1.249 676 L HN 0.455 nan 8.230 nan 0.000 0.431 677 V N -1.834 118.086 119.914 0.010 0.000 2.881 677 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 677 V C 0.461 176.561 176.094 0.011 0.000 1.070 677 V CA -0.519 61.786 62.300 0.009 0.000 1.074 677 V CB 0.709 32.536 31.823 0.008 0.000 1.012 677 V HN 0.893 nan 8.190 nan 0.000 0.482 678 D N 1.778 122.184 120.400 0.010 0.000 2.583 678 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 678 D C 1.507 177.814 176.300 0.013 0.000 1.128 678 D CA 0.765 54.772 54.000 0.011 0.000 0.859 678 D CB 0.032 40.838 40.800 0.009 0.000 1.169 678 D HN 2.464 nan 8.370 nan 0.000 0.481 679 G N 1.333 110.142 108.800 0.015 0.000 2.176 679 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 679 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 679 G C 0.331 175.243 174.900 0.020 0.000 0.979 679 G CA 0.639 45.749 45.100 0.017 0.000 0.641 679 G HN 0.974 nan 8.290 nan 0.000 0.530 680 D N 0.941 121.353 120.400 0.021 0.000 2.440 680 D HA 0.663 5.303 4.640 -0.000 0.000 0.258 680 D C 0.324 176.641 176.300 0.028 0.000 1.092 680 D CA 0.063 54.078 54.000 0.024 0.000 1.016 680 D CB 0.853 41.666 40.800 0.022 0.000 1.141 680 D HN 0.617 nan 8.370 nan 0.000 0.552 681 E N 0.263 120.483 120.200 0.032 0.000 2.390 681 E HA 0.356 4.706 4.350 -0.000 0.000 0.280 681 E C -1.376 175.249 176.600 0.041 0.000 0.992 681 E CA -1.029 55.395 56.400 0.039 0.000 0.790 681 E CB 1.063 30.787 29.700 0.039 0.000 1.248 681 E HN 0.263 nan 8.360 nan 0.000 0.447 682 L N 2.718 123.971 121.223 0.050 0.000 2.361 682 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 682 L C 0.027 176.925 176.870 0.047 0.000 1.113 682 L CA 0.104 54.973 54.840 0.048 0.000 0.849 682 L CB 0.572 42.674 42.059 0.071 0.000 1.155 682 L HN 0.737 nan 8.230 nan 0.000 0.452 683 I N 1.714 122.307 120.570 0.037 0.000 4.227 683 I HA 0.624 4.794 4.170 -0.000 0.000 0.334 683 I C 0.595 176.729 176.117 0.028 0.000 1.341 683 I CA 0.078 61.401 61.300 0.038 0.000 1.123 683 I CB 0.051 38.077 38.000 0.044 0.000 1.097 683 I HN 0.513 nan 8.210 nan 0.000 0.399 684 G N 0.606 109.413 108.800 0.013 0.000 2.753 684 G HA2 0.689 4.649 3.960 -0.000 0.000 0.297 684 G HA3 0.689 4.649 3.960 -0.000 0.000 0.297 684 G C -1.753 173.112 174.900 -0.057 0.000 1.430 684 G CA -0.575 44.523 45.100 -0.002 0.000 1.040 684 G HN -0.031 nan 8.290 nan 0.000 0.530 685 V N 1.810 121.653 119.914 -0.120 0.000 2.851 685 V HA 0.744 4.864 4.120 -0.000 0.000 0.307 685 V C -1.275 174.705 176.094 -0.191 0.000 1.129 685 V CA -0.723 61.423 62.300 -0.257 0.000 0.932 685 V CB 2.266 33.683 31.823 -0.677 0.000 1.024 685 V HN 0.844 nan 8.190 nan 0.000 0.426 686 D N 1.735 122.053 120.400 -0.136 0.000 2.665 686 D HA 0.551 5.190 4.640 -0.000 0.000 0.287 686 D C -1.438 174.822 176.300 -0.065 0.000 1.266 686 D CA -0.426 53.518 54.000 -0.094 0.000 0.830 686 D CB 2.257 43.019 40.800 -0.063 0.000 1.356 686 D HN 0.400 nan 8.370 nan 0.000 0.437 687 L N 0.894 122.081 121.223 -0.060 0.000 2.325 687 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 687 L C 0.400 177.253 176.870 -0.028 0.000 1.054 687 L CA -0.366 54.450 54.840 -0.040 0.000 0.804 687 L CB 1.727 43.755 42.059 -0.053 0.000 1.200 687 L HN 0.522 nan 8.230 nan 0.000 0.436 688 T N -1.106 113.448 114.554 0.000 0.000 2.864 688 T HA 0.811 5.161 4.350 -0.000 0.000 0.299 688 T C -0.591 174.114 174.700 0.008 0.000 1.166 688 T CA -0.690 61.402 62.100 -0.014 0.000 1.007 688 T CB 2.087 70.937 68.868 -0.030 0.000 1.219 688 T HN 0.741 nan 8.240 nan 0.000 0.506 689 S N -0.733 114.964 115.700 -0.006 0.000 2.636 689 S HA 0.757 5.227 4.470 -0.000 0.000 0.266 689 S C 0.794 175.393 174.600 -0.002 0.000 1.147 689 S CA 0.038 58.242 58.200 0.007 0.000 0.815 689 S CB 0.729 63.932 63.200 0.006 0.000 1.119 689 S HN 2.460 nan 8.310 nan 0.000 0.470 690 G N 1.722 110.527 108.800 0.008 0.000 2.685 690 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.329 690 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.329 690 G C 0.244 175.144 174.900 0.000 0.000 1.271 690 G CA 0.857 45.960 45.100 0.004 0.000 1.003 690 G HN 1.015 nan 8.290 nan 0.000 0.549 691 E N 2.238 122.433 120.200 -0.009 0.000 2.394 691 E HA 0.180 4.530 4.350 -0.000 0.000 0.191 691 E C 0.107 176.687 176.600 -0.034 0.000 1.044 691 E CA -0.090 56.303 56.400 -0.013 0.000 0.939 691 E CB -0.110 29.585 29.700 -0.009 0.000 1.089 691 E HN 0.465 nan 8.360 nan 0.000 0.456 692 D N 1.911 122.282 120.400 -0.050 0.000 2.419 692 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 692 D C 0.376 176.600 176.300 -0.127 0.000 1.165 692 D CA 0.793 54.739 54.000 -0.090 0.000 0.882 692 D CB 0.961 41.696 40.800 -0.108 0.000 1.201 692 D HN 0.044 nan 8.370 nan 0.000 0.443 693 E N -0.258 119.842 120.200 -0.167 0.000 2.249 693 E HA 0.585 4.934 4.350 -0.000 0.000 0.263 693 E C -0.884 175.494 176.600 -0.370 0.000 0.950 693 E CA -1.009 55.255 56.400 -0.227 0.000 0.827 693 E CB 2.138 31.740 29.700 -0.164 0.000 1.220 693 E HN 0.041 nan 8.360 nan 0.000 0.411 694 V N 2.197 121.780 119.914 -0.552 0.000 2.656 694 V HA 0.447 4.566 4.120 -0.000 0.000 0.307 694 V C -0.488 175.227 176.094 -0.631 0.000 1.051 694 V CA -0.584 61.288 62.300 -0.712 0.000 0.893 694 V CB 1.643 32.790 31.823 -1.126 0.000 0.999 694 V HN 0.587 nan 8.190 nan 0.000 0.426 695 M N 5.718 125.068 119.600 -0.417 0.000 2.326 695 M HA 0.619 5.099 4.480 -0.000 0.000 0.306 695 M C -1.490 174.651 176.300 -0.266 0.000 1.054 695 M CA -0.408 54.674 55.300 -0.363 0.000 0.922 695 M CB 2.300 34.732 32.600 -0.281 0.000 1.632 695 M HN 0.356 nan 8.290 nan 0.000 0.436 696 L N 3.134 124.163 121.223 -0.323 0.000 2.356 696 L HA 0.659 4.999 4.340 -0.000 0.000 0.277 696 L C -1.397 175.294 176.870 -0.298 0.000 0.996 696 L CA -0.464 54.291 54.840 -0.142 0.000 0.822 696 L CB 1.537 43.587 42.059 -0.014 0.000 1.256 696 L HN 0.565 nan 8.230 nan 0.000 0.413 697 F N 0.872 120.830 119.950 0.012 0.000 2.482 697 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 697 F C 0.609 176.430 175.800 0.035 0.000 1.115 697 F CA -0.495 57.521 58.000 0.027 0.000 0.955 697 F CB 2.316 41.323 39.000 0.010 0.000 1.136 697 F HN 0.464 nan 8.300 nan 0.000 0.452 698 S N 1.512 117.330 115.700 0.197 0.000 2.718 698 S HA 0.738 5.208 4.470 -0.000 0.000 0.300 698 S C 0.775 175.448 174.600 0.122 0.000 1.117 698 S CA -0.227 58.051 58.200 0.131 0.000 1.002 698 S CB 1.663 64.913 63.200 0.085 0.000 1.092 698 S HN 0.762 nan 8.310 nan 0.000 0.542 699 A N 0.306 123.178 122.820 0.085 0.000 2.015 699 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 699 A C 1.642 179.261 177.584 0.058 0.000 1.163 699 A CA 0.996 53.073 52.037 0.067 0.000 0.646 699 A CB -0.752 18.279 19.000 0.052 0.000 0.806 699 A HN 0.910 nan 8.150 nan 0.000 0.448 700 E N -1.104 119.129 120.200 0.055 0.000 2.403 700 E HA 0.292 4.642 4.350 -0.000 0.000 0.187 700 E C 0.843 177.474 176.600 0.051 0.000 1.073 700 E CA 0.188 56.614 56.400 0.043 0.000 0.888 700 E CB -0.169 29.551 29.700 0.033 0.000 1.035 700 E HN 0.703 nan 8.360 nan 0.000 0.471 701 G N 1.808 110.655 108.800 0.078 0.000 2.132 701 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 701 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 701 G C 0.203 175.168 174.900 0.109 0.000 0.989 701 G CA -0.063 45.097 45.100 0.099 0.000 0.676 701 G HN -0.002 nan 8.290 nan 0.000 0.522 702 K N -0.518 119.940 120.400 0.096 0.000 2.132 702 K HA 0.885 5.205 4.320 -0.000 0.000 0.241 702 K C -0.046 176.585 176.600 0.051 0.000 1.000 702 K CA -0.770 55.557 56.287 0.066 0.000 0.911 702 K CB 2.142 34.666 32.500 0.039 0.000 1.093 702 K HN 0.716 nan 8.250 nan 0.000 0.460 703 V N -0.295 119.608 119.914 -0.018 0.000 3.098 703 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 703 V C -1.801 174.221 176.094 -0.119 0.000 1.351 703 V CA -0.794 61.396 62.300 -0.182 0.000 0.999 703 V CB 2.330 33.992 31.823 -0.268 0.000 1.104 703 V HN 0.439 nan 8.190 nan 0.000 0.438 704 V N 6.234 126.049 119.914 -0.166 0.000 2.888 704 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 704 V C -0.904 175.142 176.094 -0.080 0.000 1.114 704 V CA -0.559 61.722 62.300 -0.032 0.000 0.940 704 V CB 2.118 33.990 31.823 0.082 0.000 1.021 704 V HN 1.089 nan 8.190 nan 0.000 0.426 705 R N 5.527 126.026 120.500 -0.001 0.000 2.514 705 R HA 0.718 5.057 4.340 -0.000 0.000 0.296 705 R C -1.852 174.472 176.300 0.041 0.000 1.012 705 R CA -0.362 55.680 56.100 -0.097 0.000 0.897 705 R CB 1.690 31.942 30.300 -0.080 0.000 1.184 705 R HN 0.757 nan 8.270 nan 0.000 0.440 706 F N -0.937 118.972 119.950 -0.069 0.000 2.745 706 F HA 0.523 5.050 4.527 -0.000 0.000 0.316 706 F C -1.272 174.488 175.800 -0.067 0.000 1.155 706 F CA -1.224 56.746 58.000 -0.050 0.000 0.937 706 F CB 0.871 39.855 39.000 -0.027 0.000 1.361 706 F HN 0.027 nan 8.300 nan 0.000 0.472 707 K N 1.153 121.712 120.400 0.265 0.000 2.276 707 K HA 0.129 4.449 4.320 -0.000 0.000 0.283 707 K C 0.954 177.672 176.600 0.197 0.000 1.044 707 K CA -0.057 56.308 56.287 0.129 0.000 0.944 707 K CB 1.191 33.752 32.500 0.100 0.000 1.012 707 K HN 0.850 nan 8.250 nan 0.000 0.472 708 E N 1.760 121.977 120.200 0.029 0.000 2.160 708 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 708 E C 1.676 178.375 176.600 0.165 0.000 0.991 708 E CA 2.075 58.516 56.400 0.068 0.000 0.810 708 E CB -0.028 29.636 29.700 -0.059 0.000 0.742 708 E HN 0.652 nan 8.360 nan 0.000 0.466 709 S N 0.231 115.996 115.700 0.109 0.000 2.442 709 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 709 S C 2.021 176.683 174.600 0.102 0.000 1.007 709 S CA 1.336 59.593 58.200 0.094 0.000 0.965 709 S CB -0.529 62.708 63.200 0.061 0.000 0.773 709 S HN 0.282 nan 8.310 nan 0.000 0.504 710 S N 0.200 115.978 115.700 0.130 0.000 2.607 710 S HA 0.232 4.702 4.470 -0.000 0.000 0.224 710 S C 0.328 174.977 174.600 0.082 0.000 0.969 710 S CA -0.333 57.917 58.200 0.084 0.000 0.927 710 S CB -0.396 62.834 63.200 0.050 0.000 0.772 710 S HN 0.303 nan 8.310 nan 0.000 0.533 711 V N 2.355 122.364 119.914 0.158 0.000 2.370 711 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 711 V C 0.311 176.469 176.094 0.107 0.000 1.023 711 V CA -0.956 61.436 62.300 0.153 0.000 0.857 711 V CB 1.340 33.344 31.823 0.302 0.000 0.985 711 V HN 0.392 nan 8.190 nan 0.000 0.443 712 R N 3.497 124.032 120.500 0.059 0.000 2.438 712 R HA 0.561 4.901 4.340 -0.000 0.000 0.287 712 R C 0.275 176.597 176.300 0.038 0.000 1.077 712 R CA -0.197 55.928 56.100 0.043 0.000 1.034 712 R CB 0.846 31.160 30.300 0.022 0.000 0.993 712 R HN 0.856 nan 8.270 nan 0.000 0.459 713 A N 5.381 128.227 122.820 0.042 0.000 2.462 713 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 713 A C -0.187 177.410 177.584 0.022 0.000 1.076 713 A CA 0.183 52.244 52.037 0.040 0.000 0.773 713 A CB 0.409 19.438 19.000 0.049 0.000 1.010 713 A HN 0.791 nan 8.150 nan 0.000 0.493 714 M N 1.309 120.919 119.600 0.017 0.000 2.667 714 M HA 0.506 4.985 4.480 -0.000 0.000 0.286 714 M C 0.630 176.930 176.300 0.001 0.000 1.270 714 M CA -0.527 54.775 55.300 0.004 0.000 0.826 714 M CB 2.154 34.750 32.600 -0.006 0.000 1.743 714 M HN 0.792 nan 8.290 nan 0.000 0.460 715 G N -0.411 108.379 108.800 -0.015 0.000 2.599 715 G HA2 0.278 4.237 3.960 -0.000 0.000 0.264 715 G HA3 0.278 4.237 3.960 -0.000 0.000 0.264 715 G C 0.593 175.468 174.900 -0.042 0.000 1.200 715 G CA -0.619 44.460 45.100 -0.036 0.000 0.896 715 G HN 0.929 nan 8.290 nan 0.000 0.536 716 C N -0.605 118.645 119.300 -0.085 0.000 2.425 716 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 716 C C 1.967 176.926 174.990 -0.052 0.000 1.280 716 C CA 0.733 59.697 59.018 -0.090 0.000 1.744 716 C CB -0.851 26.772 27.740 -0.195 0.000 1.989 716 C HN 0.753 nan 8.230 nan 0.000 0.491 717 N N 0.906 119.574 118.700 -0.054 0.000 3.052 717 N HA 0.086 4.826 4.740 -0.000 0.000 0.302 717 N C -0.068 175.427 175.510 -0.026 0.000 1.332 717 N CA 0.115 53.142 53.050 -0.038 0.000 1.129 717 N CB -0.037 38.424 38.487 -0.044 0.000 1.436 717 N HN 0.681 nan 8.380 nan 0.000 0.536 718 T N -4.950 109.593 114.554 -0.019 0.000 2.887 718 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 718 T C 0.946 175.639 174.700 -0.012 0.000 1.087 718 T CA -0.633 61.458 62.100 -0.015 0.000 1.009 718 T CB 1.250 70.108 68.868 -0.017 0.000 1.203 718 T HN -0.083 nan 8.240 nan 0.000 0.518 719 T N 0.186 114.733 114.554 -0.013 0.000 2.894 719 T HA 0.523 4.873 4.350 -0.000 0.000 0.258 719 T C 1.125 175.813 174.700 -0.020 0.000 1.043 719 T CA 1.075 63.167 62.100 -0.012 0.000 1.141 719 T CB -0.855 68.008 68.868 -0.009 0.000 0.873 719 T HN 1.487 nan 8.240 nan 0.000 0.449 720 G N 0.610 109.395 108.800 -0.025 0.000 2.466 720 G HA2 0.071 4.031 3.960 -0.000 0.000 0.316 720 G HA3 0.071 4.031 3.960 -0.000 0.000 0.316 720 G C -0.611 174.273 174.900 -0.026 0.000 1.270 720 G CA -0.534 44.544 45.100 -0.036 0.000 0.982 720 G HN 0.967 nan 8.290 nan 0.000 0.506 721 V N -3.103 116.794 119.914 -0.027 0.000 3.145 721 V HA 0.931 5.051 4.120 -0.000 0.000 0.311 721 V C 0.510 176.598 176.094 -0.010 0.000 1.238 721 V CA -1.219 61.069 62.300 -0.019 0.000 1.066 721 V CB 1.541 33.350 31.823 -0.022 0.000 1.144 721 V HN 1.025 nan 8.190 nan 0.000 0.465 722 R N 0.231 120.720 120.500 -0.018 0.000 2.347 722 R HA 0.535 4.875 4.340 -0.000 0.000 0.304 722 R C 0.986 177.276 176.300 -0.017 0.000 1.072 722 R CA 0.532 56.623 56.100 -0.014 0.000 0.980 722 R CB 1.098 31.381 30.300 -0.028 0.000 0.986 722 R HN 1.025 nan 8.270 nan 0.000 0.448 723 G N 3.196 112.025 108.800 0.047 0.000 2.742 723 G HA2 0.132 4.092 3.960 -0.000 0.000 0.204 723 G HA3 0.132 4.092 3.960 -0.000 0.000 0.204 723 G C 0.129 175.105 174.900 0.126 0.000 1.126 723 G CA 0.096 45.277 45.100 0.136 0.000 0.829 723 G HN 0.515 nan 8.290 nan 0.000 0.574 724 I N -0.017 120.607 120.570 0.091 0.000 2.692 724 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 724 I C -1.171 174.968 176.117 0.037 0.000 1.200 724 I CA -1.216 60.124 61.300 0.067 0.000 1.036 724 I CB 2.480 40.528 38.000 0.079 0.000 1.258 724 I HN -0.036 nan 8.210 nan 0.000 0.421 725 R N 7.760 128.273 120.500 0.021 0.000 2.220 725 R HA 0.499 4.839 4.340 -0.000 0.000 0.340 725 R C -1.417 174.894 176.300 0.019 0.000 1.076 725 R CA -0.410 55.698 56.100 0.014 0.000 0.920 725 R CB 0.393 30.696 30.300 0.004 0.000 1.062 725 R HN 0.628 nan 8.270 nan 0.000 0.469 726 L N 3.138 124.374 121.223 0.022 0.000 2.375 726 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 726 L C 1.208 178.089 176.870 0.019 0.000 1.107 726 L CA -0.668 54.186 54.840 0.024 0.000 0.806 726 L CB 1.409 43.485 42.059 0.029 0.000 1.146 726 L HN 0.697 nan 8.230 nan 0.000 0.447 727 G N 0.026 108.838 108.800 0.019 0.000 2.572 727 G HA2 0.159 4.119 3.960 -0.000 0.000 0.261 727 G HA3 0.159 4.119 3.960 -0.000 0.000 0.261 727 G C -0.446 174.463 174.900 0.016 0.000 1.197 727 G CA -0.350 44.759 45.100 0.015 0.000 0.870 727 G HN 0.525 nan 8.290 nan 0.000 0.548 728 E N -0.541 119.667 120.200 0.013 0.000 2.406 728 E HA 0.378 4.728 4.350 -0.000 0.000 0.258 728 E C 1.532 178.141 176.600 0.014 0.000 1.043 728 E CA 0.966 57.374 56.400 0.013 0.000 0.929 728 E CB 0.056 29.762 29.700 0.010 0.000 0.969 728 E HN 2.041 nan 8.360 nan 0.000 0.462 729 G N 3.574 112.383 108.800 0.016 0.000 2.234 729 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 729 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 729 G C 0.250 175.163 174.900 0.022 0.000 0.997 729 G CA 0.144 45.254 45.100 0.018 0.000 0.623 729 G HN 0.745 nan 8.290 nan 0.000 0.514 730 D N 1.326 121.740 120.400 0.024 0.000 2.354 730 D HA 0.638 5.278 4.640 -0.000 0.000 0.247 730 D C 0.531 176.852 176.300 0.035 0.000 1.138 730 D CA 0.232 54.251 54.000 0.031 0.000 0.958 730 D CB 0.709 41.528 40.800 0.032 0.000 1.144 730 D HN 0.694 nan 8.370 nan 0.000 0.458 731 K N -0.781 119.645 120.400 0.043 0.000 2.533 731 K HA 0.567 4.887 4.320 -0.000 0.000 0.272 731 K C -1.531 175.105 176.600 0.060 0.000 0.985 731 K CA -1.041 55.274 56.287 0.047 0.000 0.876 731 K CB 1.187 33.712 32.500 0.042 0.000 1.452 731 K HN 0.097 nan 8.250 nan 0.000 0.439 732 V N 2.203 122.156 119.914 0.065 0.000 2.498 732 V HA 0.098 4.218 4.120 -0.000 0.000 0.279 732 V C 0.901 177.045 176.094 0.082 0.000 1.048 732 V CA -0.182 62.167 62.300 0.082 0.000 0.967 732 V CB 1.173 33.045 31.823 0.082 0.000 0.988 732 V HN 0.753 nan 8.190 nan 0.000 0.473 733 V N 1.191 121.165 119.914 0.100 0.000 3.612 733 V HA 0.463 4.583 4.120 -0.000 0.000 0.268 733 V C 0.499 176.641 176.094 0.080 0.000 1.365 733 V CA 0.309 62.658 62.300 0.081 0.000 1.044 733 V CB 0.644 32.509 31.823 0.070 0.000 0.820 733 V HN 0.674 nan 8.190 nan 0.000 0.444 734 S N 1.139 116.913 115.700 0.124 0.000 2.537 734 S HA 0.785 5.255 4.470 -0.000 0.000 0.270 734 S C -1.479 173.227 174.600 0.178 0.000 1.142 734 S CA -0.410 57.858 58.200 0.113 0.000 0.870 734 S CB 2.430 65.656 63.200 0.043 0.000 1.112 734 S HN 0.538 nan 8.310 nan 0.000 0.466 735 L N 3.053 124.343 121.223 0.111 0.000 2.341 735 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 735 L C -1.615 175.287 176.870 0.055 0.000 1.005 735 L CA -0.257 54.637 54.840 0.090 0.000 0.818 735 L CB 0.729 42.828 42.059 0.067 0.000 1.259 735 L HN 0.717 nan 8.230 nan 0.000 0.418 736 I N 5.497 126.093 120.570 0.043 0.000 2.499 736 I HA 0.367 4.536 4.170 -0.000 0.000 0.288 736 I C -0.968 175.085 176.117 -0.106 0.000 1.048 736 I CA -0.915 60.381 61.300 -0.006 0.000 1.062 736 I CB 2.299 40.339 38.000 0.066 0.000 1.238 736 I HN 0.279 nan 8.210 nan 0.000 0.426 737 V N 8.068 127.906 119.914 -0.126 0.000 2.277 737 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 737 V C -1.889 174.132 176.094 -0.122 0.000 1.036 737 V CA -1.507 60.690 62.300 -0.172 0.000 0.821 737 V CB 1.034 32.753 31.823 -0.174 0.000 1.052 737 V HN 0.558 nan 8.190 nan 0.000 0.462 738 P HA 0.251 nan 4.420 nan 0.000 0.267 738 P C -0.654 176.600 177.300 -0.075 0.000 1.205 738 P CA -0.210 62.836 63.100 -0.090 0.000 0.765 738 P CB 0.669 32.315 31.700 -0.091 0.000 0.828 739 R N 2.448 122.913 120.500 -0.059 0.000 2.575 739 R HA 0.597 4.937 4.340 -0.000 0.000 0.292 739 R C 0.222 176.500 176.300 -0.035 0.000 1.246 739 R CA -0.401 55.671 56.100 -0.047 0.000 0.973 739 R CB 1.564 31.837 30.300 -0.046 0.000 1.187 739 R HN 0.895 nan 8.270 nan 0.000 0.478 740 G N 1.744 110.527 108.800 -0.029 0.000 2.466 740 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.316 740 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.316 740 G C -0.590 174.301 174.900 -0.015 0.000 1.270 740 G CA -0.643 44.445 45.100 -0.020 0.000 0.982 740 G HN 0.485 nan 8.290 nan 0.000 0.506 741 D N 0.673 121.068 120.400 -0.009 0.000 2.342 741 D HA 0.389 5.029 4.640 -0.000 0.000 0.221 741 D C 1.450 177.750 176.300 -0.001 0.000 1.101 741 D CA 0.929 54.928 54.000 -0.002 0.000 0.837 741 D CB 0.032 40.833 40.800 0.001 0.000 0.938 741 D HN 0.790 nan 8.370 nan 0.000 0.508 742 G N 0.382 109.176 108.800 -0.010 0.000 2.491 742 G HA2 0.399 4.359 3.960 -0.000 0.000 0.238 742 G HA3 0.399 4.359 3.960 -0.000 0.000 0.238 742 G C 0.258 175.153 174.900 -0.009 0.000 1.277 742 G CA -0.246 44.846 45.100 -0.012 0.000 0.851 742 G HN 0.218 nan 8.290 nan 0.000 0.573 743 A N 1.551 124.370 122.820 -0.002 0.000 2.332 743 A HA 0.580 4.900 4.320 -0.000 0.000 0.258 743 A C 0.268 177.844 177.584 -0.015 0.000 1.087 743 A CA -0.475 51.570 52.037 0.012 0.000 0.802 743 A CB 0.386 19.400 19.000 0.023 0.000 1.042 743 A HN 0.541 nan 8.150 nan 0.000 0.489 744 I N 1.586 122.153 120.570 -0.004 0.000 2.315 744 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 744 I C -0.138 175.951 176.117 -0.046 0.000 1.006 744 I CA 0.039 61.293 61.300 -0.076 0.000 1.265 744 I CB 0.634 38.536 38.000 -0.162 0.000 1.387 744 I HN 0.572 nan 8.210 nan 0.000 0.475 745 L N 6.331 127.497 121.223 -0.096 0.000 2.296 745 L HA 0.530 4.870 4.340 -0.000 0.000 0.286 745 L C -0.165 176.635 176.870 -0.116 0.000 1.023 745 L CA 0.029 54.827 54.840 -0.071 0.000 0.812 745 L CB 1.649 43.672 42.059 -0.059 0.000 1.223 745 L HN 0.635 nan 8.230 nan 0.000 0.421 746 T N 3.787 118.301 114.554 -0.067 0.000 2.893 746 T HA 0.842 5.192 4.350 -0.000 0.000 0.291 746 T C -1.060 173.630 174.700 -0.017 0.000 1.028 746 T CA -0.276 61.779 62.100 -0.075 0.000 0.995 746 T CB 1.499 70.339 68.868 -0.046 0.000 1.051 746 T HN 0.779 nan 8.240 nan 0.000 0.470 747 A N 2.458 125.270 122.820 -0.013 0.000 2.449 747 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 747 A C 0.124 177.731 177.584 0.038 0.000 1.048 747 A CA -0.678 51.372 52.037 0.022 0.000 0.708 747 A CB 1.563 20.568 19.000 0.008 0.000 1.274 747 A HN 0.983 nan 8.150 nan 0.000 0.410 748 T N -0.933 113.665 114.554 0.073 0.000 2.948 748 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 748 T C 0.782 175.528 174.700 0.076 0.000 1.019 748 T CA -0.391 61.750 62.100 0.069 0.000 1.013 748 T CB 1.115 70.023 68.868 0.066 0.000 1.117 748 T HN 0.595 nan 8.240 nan 0.000 0.533 749 Q N 0.412 120.247 119.800 0.059 0.000 2.135 749 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 749 Q C 1.571 177.618 176.000 0.077 0.000 0.981 749 Q CA 1.803 57.640 55.803 0.057 0.000 0.856 749 Q CB -0.378 28.385 28.738 0.041 0.000 0.902 749 Q HN 0.721 nan 8.270 nan 0.000 0.425 750 N N -0.929 117.839 118.700 0.114 0.000 2.370 750 N HA 0.088 4.828 4.740 -0.000 0.000 0.198 750 N C 0.348 175.993 175.510 0.224 0.000 1.156 750 N CA 0.204 53.353 53.050 0.165 0.000 0.839 750 N CB 0.709 39.306 38.487 0.182 0.000 0.989 750 N HN 0.342 nan 8.380 nan 0.000 0.468 751 G N -0.004 108.898 108.800 0.170 0.000 2.157 751 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 751 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 751 G C -0.390 174.538 174.900 0.048 0.000 0.982 751 G CA -0.335 44.813 45.100 0.080 0.000 0.650 751 G HN 0.254 nan 8.290 nan 0.000 0.527 752 Y N 0.423 120.723 120.300 -0.000 0.000 2.316 752 Y HA 0.592 5.142 4.550 -0.000 0.000 0.324 752 Y C 1.073 176.971 175.900 -0.002 0.000 1.267 752 Y CA 0.350 58.450 58.100 0.000 0.000 1.311 752 Y CB 1.796 40.258 38.460 0.004 0.000 1.267 752 Y HN 0.551 nan 8.280 nan 0.000 0.516 753 G N 1.069 109.948 108.800 0.130 0.000 2.601 753 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 753 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 753 G C -1.865 173.069 174.900 0.056 0.000 1.456 753 G CA -1.222 43.921 45.100 0.072 0.000 0.804 753 G HN 0.678 nan 8.290 nan 0.000 0.499 754 K N -0.884 119.542 120.400 0.043 0.000 2.735 754 K HA 0.739 5.059 4.320 -0.000 0.000 0.295 754 K C -1.090 175.533 176.600 0.038 0.000 1.052 754 K CA -1.041 55.270 56.287 0.040 0.000 0.853 754 K CB 1.032 33.565 32.500 0.054 0.000 1.535 754 K HN 0.635 nan 8.250 nan 0.000 0.383 755 R N -0.092 120.433 120.500 0.041 0.000 2.854 755 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 755 R C -0.953 175.395 176.300 0.079 0.000 0.994 755 R CA -1.221 54.910 56.100 0.052 0.000 0.945 755 R CB 2.554 32.873 30.300 0.031 0.000 1.194 755 R HN 0.740 nan 8.270 nan 0.000 0.476 756 T N 0.648 115.279 114.554 0.128 0.000 3.032 756 T HA 0.356 4.706 4.350 -0.000 0.000 0.312 756 T C -0.794 174.025 174.700 0.199 0.000 1.078 756 T CA -0.674 61.523 62.100 0.162 0.000 1.028 756 T CB 1.823 70.820 68.868 0.214 0.000 1.091 756 T HN 0.720 nan 8.240 nan 0.000 0.457 757 A N 2.247 125.148 122.820 0.135 0.000 2.566 757 A HA 0.247 4.567 4.320 -0.000 0.000 0.245 757 A C 1.834 179.540 177.584 0.203 0.000 1.056 757 A CA -0.082 52.028 52.037 0.121 0.000 0.757 757 A CB -0.006 19.040 19.000 0.076 0.000 0.979 757 A HN 0.972 nan 8.150 nan 0.000 0.508 758 V N 3.140 123.142 119.914 0.146 0.000 2.568 758 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 758 V C 2.358 178.561 176.094 0.182 0.000 1.072 758 V CA 2.918 65.302 62.300 0.141 0.000 1.084 758 V CB -0.812 31.023 31.823 0.019 0.000 0.676 758 V HN 1.067 nan 8.190 nan 0.000 0.469 759 A N -0.997 121.898 122.820 0.124 0.000 2.121 759 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 759 A C 1.975 179.621 177.584 0.103 0.000 1.154 759 A CA 1.382 53.475 52.037 0.093 0.000 0.679 759 A CB -0.432 18.601 19.000 0.054 0.000 0.795 759 A HN 0.704 nan 8.150 nan 0.000 0.458 760 E N -1.502 118.776 120.200 0.130 0.000 2.502 760 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 760 E C -0.932 175.649 176.600 -0.031 0.000 1.062 760 E CA -0.127 56.294 56.400 0.035 0.000 0.867 760 E CB 0.028 29.715 29.700 -0.021 0.000 0.888 760 E HN 0.714 nan 8.360 nan 0.000 0.510 761 Y N 1.303 121.613 120.300 0.017 0.000 2.454 761 Y HA 0.225 4.775 4.550 -0.000 0.000 0.345 761 Y C -2.073 173.823 175.900 -0.006 0.000 0.970 761 Y CA -3.036 55.069 58.100 0.009 0.000 1.204 761 Y CB 0.560 39.029 38.460 0.016 0.000 1.122 761 Y HN -0.036 nan 8.280 nan 0.000 0.514 762 P HA 0.042 nan 4.420 nan 0.000 0.267 762 P C -0.434 176.900 177.300 0.057 0.000 1.200 762 P CA -0.011 63.117 63.100 0.047 0.000 0.772 762 P CB 0.634 32.342 31.700 0.014 0.000 0.855 763 T N 2.095 116.675 114.554 0.044 0.000 2.743 763 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 763 T C 0.591 175.322 174.700 0.051 0.000 0.972 763 T CA -0.211 61.917 62.100 0.046 0.000 0.967 763 T CB 0.478 69.368 68.868 0.037 0.000 0.926 763 T HN 0.456 nan 8.240 nan 0.000 0.459 764 K N 2.003 122.445 120.400 0.070 0.000 2.201 764 K HA 0.887 5.207 4.320 -0.000 0.000 0.267 764 K C 0.241 176.889 176.600 0.079 0.000 0.975 764 K CA -0.591 55.732 56.287 0.060 0.000 1.293 764 K CB 0.068 32.596 32.500 0.046 0.000 3.096 764 K HN 0.488 nan 8.250 nan 0.000 1.038 765 S N 0.027 115.752 115.700 0.041 0.000 2.600 765 S HA 0.547 5.017 4.470 -0.000 0.000 0.300 765 S C -0.285 174.243 174.600 -0.120 0.000 1.087 765 S CA -0.755 57.428 58.200 -0.027 0.000 0.965 765 S CB 1.392 64.560 63.200 -0.053 0.000 1.089 765 S HN 0.713 nan 8.310 nan 0.000 0.496 766 R N 0.341 120.585 120.500 -0.427 0.000 2.707 766 R HA 0.609 4.949 4.340 -0.000 0.000 0.270 766 R C 0.480 176.612 176.300 -0.279 0.000 1.083 766 R CA 0.292 55.998 56.100 -0.656 0.000 1.182 766 R CB -0.126 29.380 30.300 -1.325 0.000 1.084 766 R HN 0.981 nan 8.270 nan 0.000 0.528 767 A N -0.609 122.104 122.820 -0.179 0.000 2.952 767 A HA -0.199 4.121 4.320 -0.000 0.000 0.252 767 A C 0.480 178.036 177.584 -0.046 0.000 1.323 767 A CA 1.536 53.521 52.037 -0.087 0.000 0.957 767 A CB -2.704 16.238 19.000 -0.096 0.000 1.130 767 A HN 1.111 nan 8.150 nan 0.000 0.799 768 T N -4.795 109.740 114.554 -0.031 0.000 2.922 768 T HA 0.778 5.128 4.350 -0.000 0.000 0.281 768 T C 1.059 175.762 174.700 0.005 0.000 1.005 768 T CA 0.681 62.774 62.100 -0.012 0.000 0.982 768 T CB 1.635 70.498 68.868 -0.009 0.000 1.158 768 T HN 1.371 nan 8.240 nan 0.000 0.566 769 K N -0.656 119.748 120.400 0.006 0.000 2.365 769 K HA 0.525 4.845 4.320 -0.000 0.000 0.197 769 K C 1.486 178.094 176.600 0.013 0.000 1.042 769 K CA 0.818 57.111 56.287 0.011 0.000 0.987 769 K CB -1.437 31.068 32.500 0.008 0.000 0.779 769 K HN 1.840 nan 8.250 nan 0.000 0.484 770 G N -0.987 107.821 108.800 0.013 0.000 2.796 770 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.226 770 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.226 770 G C 0.352 175.256 174.900 0.006 0.000 1.381 770 G CA 0.579 45.686 45.100 0.012 0.000 0.867 770 G HN 1.562 nan 8.290 nan 0.000 0.552 771 V N -2.290 117.626 119.914 0.003 0.000 3.302 771 V HA 0.856 4.976 4.120 -0.000 0.000 0.304 771 V C 1.081 177.177 176.094 0.003 0.000 1.209 771 V CA -1.176 61.122 62.300 -0.004 0.000 1.032 771 V CB 1.347 33.158 31.823 -0.019 0.000 1.219 771 V HN 1.021 nan 8.190 nan 0.000 0.469 772 I N 1.170 121.734 120.570 -0.009 0.000 2.395 772 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 772 I C 1.210 177.328 176.117 0.001 0.000 1.023 772 I CA 0.319 61.622 61.300 0.005 0.000 1.350 772 I CB 1.766 39.762 38.000 -0.007 0.000 1.409 772 I HN 0.853 nan 8.210 nan 0.000 0.507 773 S N 6.565 122.314 115.700 0.082 0.000 2.514 773 S HA 0.378 4.848 4.470 -0.000 0.000 0.223 773 S C 0.206 174.882 174.600 0.126 0.000 1.046 773 S CA -0.026 58.275 58.200 0.169 0.000 0.914 773 S CB 0.550 64.009 63.200 0.432 0.000 0.807 773 S HN 0.564 nan 8.310 nan 0.000 0.497 774 I N 0.976 121.602 120.570 0.093 0.000 2.741 774 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 774 I C -1.029 175.110 176.117 0.037 0.000 1.482 774 I CA -0.524 60.814 61.300 0.063 0.000 1.050 774 I CB 1.411 39.459 38.000 0.080 0.000 1.388 774 I HN 0.027 nan 8.210 nan 0.000 0.428 775 K N 6.510 126.919 120.400 0.015 0.000 2.349 775 K HA 0.571 4.891 4.320 -0.000 0.000 0.289 775 K C -0.642 175.947 176.600 -0.019 0.000 1.064 775 K CA 0.102 56.388 56.287 -0.002 0.000 0.947 775 K CB 0.533 33.027 32.500 -0.010 0.000 1.007 775 K HN 0.773 nan 8.250 nan 0.000 0.478 776 V N 0.227 120.130 119.914 -0.017 0.000 2.547 776 V HA 0.895 5.015 4.120 -0.000 0.000 0.299 776 V C 0.161 176.228 176.094 -0.046 0.000 1.040 776 V CA 0.358 62.635 62.300 -0.038 0.000 0.913 776 V CB 1.229 33.042 31.823 -0.016 0.000 0.992 776 V HN 1.208 nan 8.190 nan 0.000 0.449 777 T N -0.322 114.187 114.554 -0.074 0.000 2.591 777 T HA 0.383 4.733 4.350 -0.000 0.000 0.274 777 T C 0.714 175.373 174.700 -0.068 0.000 0.945 777 T CA 0.399 62.461 62.100 -0.063 0.000 1.087 777 T CB 1.402 70.229 68.868 -0.069 0.000 1.416 777 T HN 0.680 nan 8.240 nan 0.000 0.514 778 E N -0.640 119.527 120.200 -0.055 0.000 2.274 778 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 778 E C 2.136 178.697 176.600 -0.065 0.000 0.996 778 E CA 1.311 57.685 56.400 -0.044 0.000 0.840 778 E CB -0.403 29.280 29.700 -0.027 0.000 0.772 778 E HN 0.595 nan 8.360 nan 0.000 0.491 779 R N 0.708 121.145 120.500 -0.105 0.000 2.056 779 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 779 R C 2.235 178.365 176.300 -0.284 0.000 1.149 779 R CA 2.064 58.070 56.100 -0.157 0.000 0.937 779 R CB -0.372 29.818 30.300 -0.183 0.000 0.835 779 R HN 0.458 nan 8.270 nan 0.000 0.430 780 N N -0.423 118.014 118.700 -0.439 0.000 2.415 780 N HA 0.080 4.820 4.740 -0.000 0.000 0.176 780 N C 0.741 176.150 175.510 -0.168 0.000 1.042 780 N CA 0.931 53.654 53.050 -0.546 0.000 0.902 780 N CB -0.074 37.988 38.487 -0.707 0.000 0.986 780 N HN 0.470 nan 8.380 nan 0.000 0.447 781 G N 0.158 108.891 108.800 -0.111 0.000 2.760 781 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.246 781 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.246 781 G C -0.771 174.118 174.900 -0.019 0.000 1.359 781 G CA -0.263 44.813 45.100 -0.039 0.000 0.861 781 G HN 0.288 nan 8.290 nan 0.000 0.541 782 L N -0.394 120.832 121.223 0.004 0.000 2.467 782 L HA 0.365 4.705 4.340 -0.000 0.000 0.270 782 L C 1.295 178.182 176.870 0.028 0.000 1.205 782 L CA -0.802 54.048 54.840 0.018 0.000 0.828 782 L CB 0.626 42.700 42.059 0.024 0.000 1.101 782 L HN 0.472 nan 8.230 nan 0.000 0.479 783 V N 3.269 123.206 119.914 0.038 0.000 2.521 783 V HA -0.028 4.092 4.120 -0.000 0.000 0.286 783 V C 1.052 177.169 176.094 0.038 0.000 1.034 783 V CA -0.019 62.306 62.300 0.043 0.000 1.045 783 V CB 1.407 33.268 31.823 0.063 0.000 0.974 783 V HN 0.626 nan 8.190 nan 0.000 0.480 784 V N 3.949 123.880 119.914 0.028 0.000 2.599 784 V HA 0.390 4.510 4.120 -0.000 0.000 0.245 784 V C 1.055 177.156 176.094 0.012 0.000 1.046 784 V CA 1.487 63.802 62.300 0.025 0.000 1.065 784 V CB -0.204 31.634 31.823 0.026 0.000 0.703 784 V HN 1.036 nan 8.190 nan 0.000 0.464 785 G N -1.401 107.390 108.800 -0.015 0.000 2.451 785 G HA2 0.691 4.650 3.960 -0.000 0.000 0.292 785 G HA3 0.691 4.650 3.960 -0.000 0.000 0.292 785 G C -1.890 172.917 174.900 -0.155 0.000 1.427 785 G CA 0.057 45.123 45.100 -0.058 0.000 0.792 785 G HN 0.533 nan 8.290 nan 0.000 0.498 786 A N -1.152 121.500 122.820 -0.280 0.000 2.486 786 A HA 0.967 5.287 4.320 -0.000 0.000 0.300 786 A C -1.300 176.042 177.584 -0.403 0.000 1.048 786 A CA -0.463 51.267 52.037 -0.513 0.000 0.696 786 A CB 2.090 20.320 19.000 -1.282 0.000 1.278 786 A HN 2.178 nan 8.150 nan 0.000 0.405 787 V N 1.537 121.259 119.914 -0.321 0.000 3.048 787 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 787 V C -0.957 175.037 176.094 -0.166 0.000 1.214 787 V CA -0.444 61.735 62.300 -0.201 0.000 0.984 787 V CB 2.023 33.774 31.823 -0.120 0.000 1.054 787 V HN 1.149 nan 8.190 nan 0.000 0.430 788 Q N 3.308 123.034 119.800 -0.123 0.000 2.243 788 Q HA 0.746 5.086 4.340 -0.000 0.000 0.252 788 Q C -0.977 174.985 176.000 -0.064 0.000 0.909 788 Q CA -0.313 55.435 55.803 -0.092 0.000 0.922 788 Q CB 1.767 30.457 28.738 -0.079 0.000 1.215 788 Q HN 1.078 nan 8.270 nan 0.000 0.427 789 V N -0.118 119.766 119.914 -0.050 0.000 3.206 789 V HA 0.604 4.723 4.120 -0.000 0.000 0.305 789 V C -1.284 174.795 176.094 -0.026 0.000 1.257 789 V CA -1.100 61.178 62.300 -0.037 0.000 1.057 789 V CB 2.298 34.100 31.823 -0.036 0.000 1.075 789 V HN 0.770 nan 8.190 nan 0.000 0.443 790 D N 0.533 120.920 120.400 -0.021 0.000 2.228 790 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 790 D C 0.373 176.664 176.300 -0.014 0.000 0.995 790 D CA -0.362 53.629 54.000 -0.016 0.000 0.903 790 D CB 2.097 42.888 40.800 -0.014 0.000 1.205 790 D HN 0.704 nan 8.370 nan 0.000 0.459 791 D N 0.561 120.955 120.400 -0.011 0.000 2.203 791 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 791 D C 1.901 178.194 176.300 -0.012 0.000 0.997 791 D CA 1.294 55.288 54.000 -0.010 0.000 0.863 791 D CB 0.128 40.924 40.800 -0.007 0.000 0.928 791 D HN 0.480 nan 8.370 nan 0.000 0.458 792 C N 0.387 119.680 119.300 -0.011 0.000 2.468 792 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 792 C C 1.108 176.090 174.990 -0.014 0.000 1.400 792 C CA -0.883 58.128 59.018 -0.012 0.000 1.770 792 C CB -0.521 27.214 27.740 -0.010 0.000 1.905 792 C HN 0.075 nan 8.230 nan 0.000 0.519 793 D N 1.158 121.548 120.400 -0.016 0.000 2.352 793 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 793 D C -0.102 176.185 176.300 -0.022 0.000 1.286 793 D CA 0.720 54.709 54.000 -0.018 0.000 0.923 793 D CB 0.390 41.178 40.800 -0.020 0.000 1.146 793 D HN 0.574 nan 8.370 nan 0.000 0.471 794 Q N -0.074 119.711 119.800 -0.025 0.000 2.423 794 Q HA 0.519 4.859 4.340 -0.000 0.000 0.278 794 Q C -0.728 175.250 176.000 -0.037 0.000 1.097 794 Q CA -0.839 54.944 55.803 -0.033 0.000 0.809 794 Q CB 2.609 31.325 28.738 -0.037 0.000 1.391 794 Q HN 0.281 nan 8.270 nan 0.000 0.428 795 I N 1.562 122.105 120.570 -0.044 0.000 2.693 795 I HA 0.486 4.656 4.170 -0.000 0.000 0.303 795 I C -0.532 175.548 176.117 -0.063 0.000 1.025 795 I CA -0.719 60.554 61.300 -0.046 0.000 1.086 795 I CB 1.968 39.943 38.000 -0.042 0.000 1.268 795 I HN 0.651 nan 8.210 nan 0.000 0.440 796 M N 6.285 125.847 119.600 -0.063 0.000 2.327 796 M HA 0.514 4.994 4.480 -0.000 0.000 0.298 796 M C -1.959 174.303 176.300 -0.063 0.000 1.065 796 M CA -0.451 54.794 55.300 -0.092 0.000 0.916 796 M CB 2.171 34.688 32.600 -0.139 0.000 1.630 796 M HN 0.487 nan 8.290 nan 0.000 0.442 797 M N 5.424 124.984 119.600 -0.068 0.000 2.395 797 M HA 0.720 5.200 4.480 -0.000 0.000 0.307 797 M C -0.505 175.772 176.300 -0.037 0.000 1.091 797 M CA -0.490 54.789 55.300 -0.035 0.000 0.919 797 M CB 2.135 34.719 32.600 -0.027 0.000 1.662 797 M HN 0.658 nan 8.290 nan 0.000 0.440 798 I N 0.799 121.368 120.570 -0.001 0.000 2.509 798 I HA 0.836 5.006 4.170 -0.000 0.000 0.293 798 I C 0.157 176.296 176.117 0.037 0.000 1.020 798 I CA -0.701 60.608 61.300 0.016 0.000 1.088 798 I CB 1.683 39.716 38.000 0.054 0.000 1.267 798 I HN 0.781 nan 8.210 nan 0.000 0.430 799 T N 0.011 114.585 114.554 0.034 0.000 2.936 799 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 799 T C 0.736 175.467 174.700 0.051 0.000 1.003 799 T CA 0.428 62.551 62.100 0.038 0.000 1.005 799 T CB 1.299 70.183 68.868 0.026 0.000 1.097 799 T HN 0.925 nan 8.240 nan 0.000 0.532 800 D N 0.203 120.631 120.400 0.046 0.000 2.348 800 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 800 D C 1.830 178.156 176.300 0.043 0.000 0.970 800 D CA 0.899 54.927 54.000 0.048 0.000 0.889 800 D CB -0.581 40.243 40.800 0.039 0.000 0.912 800 D HN 0.629 nan 8.370 nan 0.000 0.524 801 A N -0.045 122.797 122.820 0.038 0.000 1.903 801 A HA 0.491 4.810 4.320 -0.000 0.000 0.213 801 A C 2.108 179.715 177.584 0.038 0.000 1.185 801 A CA 1.465 53.521 52.037 0.033 0.000 0.628 801 A CB -0.248 18.766 19.000 0.025 0.000 0.830 801 A HN 0.551 nan 8.150 nan 0.000 0.446 802 G N -1.828 106.997 108.800 0.042 0.000 2.551 802 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.186 802 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.186 802 G C 0.546 175.464 174.900 0.030 0.000 1.002 802 G CA 0.383 45.513 45.100 0.050 0.000 0.723 802 G HN 1.268 nan 8.290 nan 0.000 0.481 803 T N 0.119 114.683 114.554 0.015 0.000 2.934 803 T HA 0.534 4.884 4.350 -0.000 0.000 0.306 803 T C -0.145 174.543 174.700 -0.021 0.000 1.042 803 T CA 0.173 62.270 62.100 -0.004 0.000 1.145 803 T CB 2.243 71.108 68.868 -0.006 0.000 0.982 803 T HN 0.817 nan 8.240 nan 0.000 0.544 804 L N 3.659 124.853 121.223 -0.049 0.000 2.385 804 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 804 L C -1.044 175.766 176.870 -0.100 0.000 0.990 804 L CA -0.669 54.115 54.840 -0.093 0.000 0.821 804 L CB 2.265 44.233 42.059 -0.153 0.000 1.279 804 L HN 0.728 nan 8.230 nan 0.000 0.412 805 V N 4.715 124.568 119.914 -0.103 0.000 2.623 805 V HA 0.600 4.719 4.120 -0.000 0.000 0.304 805 V C -0.331 175.701 176.094 -0.103 0.000 1.054 805 V CA -0.799 61.446 62.300 -0.092 0.000 0.882 805 V CB 1.971 33.754 31.823 -0.066 0.000 1.002 805 V HN 0.656 nan 8.190 nan 0.000 0.424 806 R N 2.026 122.464 120.500 -0.102 0.000 2.604 806 R HA 0.875 5.214 4.340 -0.000 0.000 0.287 806 R C -0.790 175.467 176.300 -0.071 0.000 0.970 806 R CA -0.540 55.502 56.100 -0.097 0.000 0.946 806 R CB 2.176 32.410 30.300 -0.108 0.000 1.127 806 R HN 0.763 nan 8.270 nan 0.000 0.473 807 T N 1.347 115.865 114.554 -0.061 0.000 2.868 807 T HA 0.357 4.706 4.350 -0.000 0.000 0.306 807 T C -0.739 173.936 174.700 -0.042 0.000 1.224 807 T CA -0.955 61.116 62.100 -0.049 0.000 1.012 807 T CB 1.878 70.718 68.868 -0.046 0.000 1.221 807 T HN 0.395 nan 8.240 nan 0.000 0.499 808 R N 1.402 121.881 120.500 -0.035 0.000 2.198 808 R HA 0.394 4.734 4.340 -0.000 0.000 0.339 808 R C 1.193 177.478 176.300 -0.025 0.000 1.020 808 R CA -0.423 55.659 56.100 -0.029 0.000 0.864 808 R CB 0.699 30.984 30.300 -0.026 0.000 1.105 808 R HN 0.373 nan 8.270 nan 0.000 0.463 809 V N 1.924 121.823 119.914 -0.024 0.000 2.428 809 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 809 V C 2.236 178.321 176.094 -0.016 0.000 1.080 809 V CA 2.565 64.852 62.300 -0.021 0.000 1.083 809 V CB -0.519 31.292 31.823 -0.021 0.000 0.665 809 V HN 0.905 nan 8.190 nan 0.000 0.461 810 S N -0.236 115.455 115.700 -0.015 0.000 2.481 810 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 810 S C 1.213 175.806 174.600 -0.012 0.000 0.996 810 S CA 0.853 59.045 58.200 -0.012 0.000 0.942 810 S CB -0.339 62.854 63.200 -0.012 0.000 0.768 810 S HN 0.787 nan 8.310 nan 0.000 0.520 811 E N 0.878 121.069 120.200 -0.016 0.000 2.336 811 E HA 0.406 4.756 4.350 -0.000 0.000 0.214 811 E C -0.815 175.774 176.600 -0.017 0.000 1.144 811 E CA -0.071 56.319 56.400 -0.017 0.000 1.294 811 E CB 0.072 29.759 29.700 -0.021 0.000 1.263 811 E HN 0.572 nan 8.360 nan 0.000 0.439 812 I N 1.551 122.113 120.570 -0.012 0.000 2.529 812 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 812 I C 0.074 176.190 176.117 -0.001 0.000 1.088 812 I CA -0.791 60.503 61.300 -0.009 0.000 1.062 812 I CB 1.928 39.921 38.000 -0.011 0.000 1.218 812 I HN 0.024 nan 8.210 nan 0.000 0.442 813 S N 4.790 120.491 115.700 0.002 0.000 2.560 813 S HA 0.323 4.793 4.470 -0.000 0.000 0.284 813 S C -0.017 174.592 174.600 0.015 0.000 1.327 813 S CA -0.667 57.537 58.200 0.007 0.000 1.055 813 S CB 0.817 64.021 63.200 0.008 0.000 0.868 813 S HN 0.315 nan 8.310 nan 0.000 0.506 814 I N 3.470 124.050 120.570 0.016 0.000 2.291 814 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 814 I C 0.626 176.757 176.117 0.023 0.000 1.050 814 I CA -0.647 60.668 61.300 0.024 0.000 1.245 814 I CB -0.568 37.446 38.000 0.024 0.000 1.405 814 I HN 0.851 nan 8.210 nan 0.000 0.478 815 V N 3.060 122.990 119.914 0.027 0.000 3.285 815 V HA 1.014 5.134 4.120 -0.000 0.000 0.302 815 V C 0.749 176.851 176.094 0.012 0.000 1.247 815 V CA -0.425 61.886 62.300 0.019 0.000 1.035 815 V CB 1.024 32.859 31.823 0.020 0.000 1.223 815 V HN 0.747 nan 8.190 nan 0.000 0.475 816 G N -0.649 108.150 108.800 -0.001 0.000 2.562 816 G HA2 0.403 4.362 3.960 -0.000 0.000 0.275 816 G HA3 0.403 4.362 3.960 -0.000 0.000 0.275 816 G C 0.375 175.255 174.900 -0.034 0.000 1.196 816 G CA -0.629 44.456 45.100 -0.024 0.000 0.908 816 G HN 0.815 nan 8.290 nan 0.000 0.524 817 R N -0.559 119.891 120.500 -0.084 0.000 2.148 817 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 817 R C 0.537 176.811 176.300 -0.043 0.000 1.103 817 R CA 0.701 56.742 56.100 -0.098 0.000 0.983 817 R CB 0.023 30.192 30.300 -0.218 0.000 0.874 817 R HN 0.434 nan 8.270 nan 0.000 0.451 818 N N 1.474 120.153 118.700 -0.036 0.000 3.229 818 N HA 0.006 4.746 4.740 -0.000 0.000 0.275 818 N C -1.259 174.247 175.510 -0.005 0.000 1.225 818 N CA -0.059 52.980 53.050 -0.019 0.000 1.119 818 N CB 0.378 38.852 38.487 -0.022 0.000 1.392 818 N HN 0.115 nan 8.380 nan 0.000 0.520 819 T N -2.082 112.475 114.554 0.005 0.000 2.812 819 T HA 0.252 4.602 4.350 -0.000 0.000 0.294 819 T C 0.287 175.001 174.700 0.023 0.000 1.159 819 T CA -0.770 61.340 62.100 0.017 0.000 1.008 819 T CB 1.444 70.328 68.868 0.026 0.000 1.289 819 T HN 0.303 nan 8.240 nan 0.000 0.514 820 Q N 0.051 119.871 119.800 0.033 0.000 2.189 820 Q HA 0.522 4.862 4.340 -0.000 0.000 0.223 820 Q C 0.972 177.037 176.000 0.108 0.000 0.828 820 Q CA -0.174 55.643 55.803 0.023 0.000 0.967 820 Q CB 0.109 28.826 28.738 -0.036 0.000 1.139 820 Q HN 1.548 nan 8.270 nan 0.000 0.497 821 G N 0.986 109.862 108.800 0.127 0.000 2.741 821 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 821 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 821 G C -0.361 174.682 174.900 0.238 0.000 1.364 821 G CA -0.242 44.958 45.100 0.167 0.000 0.866 821 G HN 0.937 nan 8.290 nan 0.000 0.555 822 V N -2.501 117.489 119.914 0.128 0.000 2.876 822 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 822 V C 0.715 176.617 176.094 -0.321 0.000 1.085 822 V CA -0.631 61.650 62.300 -0.032 0.000 0.945 822 V CB 1.754 33.554 31.823 -0.038 0.000 1.017 822 V HN 1.660 nan 8.190 nan 0.000 0.428 823 I N 3.083 123.216 120.570 -0.728 0.000 2.752 823 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 823 I C 0.469 176.394 176.117 -0.320 0.000 1.197 823 I CA 0.473 61.317 61.300 -0.759 0.000 1.432 823 I CB 0.645 38.230 38.000 -0.691 0.000 1.359 823 I HN 0.776 nan 8.210 nan 0.000 0.571 824 L N 8.209 129.299 121.223 -0.221 0.000 2.701 824 L HA 0.443 4.782 4.340 -0.000 0.000 0.238 824 L C 0.225 177.036 176.870 -0.099 0.000 1.106 824 L CA 0.081 54.847 54.840 -0.123 0.000 0.898 824 L CB 0.445 42.456 42.059 -0.080 0.000 1.188 824 L HN 0.565 nan 8.230 nan 0.000 0.508 825 I N -0.081 120.426 120.570 -0.106 0.000 2.649 825 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 825 I C 0.124 176.201 176.117 -0.066 0.000 1.222 825 I CA -0.553 60.705 61.300 -0.071 0.000 1.046 825 I CB 1.352 39.323 38.000 -0.048 0.000 1.272 825 I HN -0.032 nan 8.210 nan 0.000 0.425 826 R N 4.116 124.584 120.500 -0.053 0.000 2.586 826 R HA 0.091 4.431 4.340 -0.000 0.000 0.346 826 R C 0.902 177.193 176.300 -0.014 0.000 1.044 826 R CA 0.911 56.989 56.100 -0.037 0.000 1.004 826 R CB -0.954 29.328 30.300 -0.029 0.000 0.968 826 R HN 0.866 nan 8.270 nan 0.000 0.438 827 T N 1.591 116.145 114.554 -0.000 0.000 2.580 827 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 827 T C 1.077 175.789 174.700 0.021 0.000 1.063 827 T CA 3.007 65.121 62.100 0.023 0.000 1.170 827 T CB -0.555 68.347 68.868 0.057 0.000 0.863 827 T HN 2.495 nan 8.240 nan 0.000 0.418 828 A N -0.457 122.375 122.820 0.021 0.000 2.389 828 A HA 0.338 4.658 4.320 -0.000 0.000 0.668 828 A C 0.046 177.644 177.584 0.023 0.000 0.196 828 A CA 0.994 53.041 52.037 0.018 0.000 0.132 828 A CB -2.260 16.747 19.000 0.012 0.000 3.869 828 A HN 1.620 nan 8.150 nan 0.000 0.534 829 E N 1.960 122.174 120.200 0.024 0.000 2.696 829 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 829 E C 1.472 178.084 176.600 0.021 0.000 0.958 829 E CA 1.981 58.395 56.400 0.023 0.000 0.964 829 E CB -0.882 28.831 29.700 0.020 0.000 0.948 829 E HN 2.647 nan 8.360 nan 0.000 0.472 830 D N 0.359 120.772 120.400 0.022 0.000 3.090 830 D HA -0.157 4.483 4.640 -0.000 0.000 0.215 830 D C 0.200 176.514 176.300 0.022 0.000 1.140 830 D CA 1.437 55.449 54.000 0.020 0.000 0.937 830 D CB -1.977 38.833 40.800 0.017 0.000 1.108 830 D HN 0.917 nan 8.370 nan 0.000 0.420 831 E N -0.076 120.139 120.200 0.025 0.000 2.246 831 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 831 E C -1.365 175.254 176.600 0.031 0.000 0.880 831 E CA -0.754 55.662 56.400 0.026 0.000 0.762 831 E CB 0.932 30.645 29.700 0.023 0.000 1.180 831 E HN 0.402 nan 8.360 nan 0.000 0.416 832 N N 2.107 120.826 118.700 0.032 0.000 2.272 832 N HA 0.302 5.042 4.740 -0.000 0.000 0.305 832 N C -0.852 174.680 175.510 0.037 0.000 1.103 832 N CA -0.534 52.537 53.050 0.036 0.000 0.791 832 N CB 2.199 40.706 38.487 0.035 0.000 1.356 832 N HN 0.161 nan 8.380 nan 0.000 0.486 833 V N 1.587 121.524 119.914 0.040 0.000 2.555 833 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 833 V C 1.371 177.490 176.094 0.041 0.000 1.044 833 V CA -0.158 62.164 62.300 0.037 0.000 1.026 833 V CB 1.083 32.928 31.823 0.036 0.000 0.981 833 V HN 0.654 nan 8.190 nan 0.000 0.480 834 V N 1.294 121.237 119.914 0.047 0.000 3.398 834 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 834 V C 0.502 176.634 176.094 0.063 0.000 1.496 834 V CA 0.516 62.847 62.300 0.053 0.000 1.044 834 V CB 0.355 32.213 31.823 0.058 0.000 0.880 834 V HN 0.894 nan 8.190 nan 0.000 0.443 835 G N 0.807 109.645 108.800 0.063 0.000 2.746 835 G HA2 0.668 4.628 3.960 -0.000 0.000 0.297 835 G HA3 0.668 4.628 3.960 -0.000 0.000 0.297 835 G C -2.172 172.757 174.900 0.048 0.000 1.426 835 G CA -0.610 44.535 45.100 0.075 0.000 0.989 835 G HN 0.610 nan 8.290 nan 0.000 0.520 836 L N 1.178 122.424 121.223 0.039 0.000 2.505 836 L HA 0.865 5.205 4.340 -0.000 0.000 0.266 836 L C -0.629 176.250 176.870 0.015 0.000 0.954 836 L CA -0.442 54.405 54.840 0.012 0.000 0.852 836 L CB 1.922 43.976 42.059 -0.008 0.000 1.282 836 L HN 0.924 nan 8.230 nan 0.000 0.403 837 Q N 3.371 123.177 119.800 0.011 0.000 2.647 837 Q HA 0.528 4.868 4.340 -0.000 0.000 0.283 837 Q C -1.510 174.493 176.000 0.006 0.000 0.943 837 Q CA -1.094 54.719 55.803 0.018 0.000 0.813 837 Q CB 1.283 30.058 28.738 0.060 0.000 1.477 837 Q HN 0.663 nan 8.270 nan 0.000 0.393 838 R N 0.770 121.272 120.500 0.004 0.000 2.491 838 R HA 0.280 4.620 4.340 -0.000 0.000 0.283 838 R C 0.327 176.635 176.300 0.014 0.000 1.072 838 R CA -0.026 56.073 56.100 -0.002 0.000 1.048 838 R CB 0.842 31.139 30.300 -0.005 0.000 0.983 838 R HN 0.561 nan 8.270 nan 0.000 0.450 839 V N 0.639 120.551 119.914 -0.002 0.000 2.655 839 V HA 0.237 4.356 4.120 -0.000 0.000 0.300 839 V C 0.648 176.759 176.094 0.028 0.000 1.044 839 V CA -0.867 61.435 62.300 0.004 0.000 1.095 839 V CB 0.711 32.516 31.823 -0.030 0.000 0.952 839 V HN 0.835 nan 8.190 nan 0.000 0.485 840 A N 3.140 125.997 122.820 0.061 0.000 2.545 840 A HA 0.520 4.840 4.320 -0.000 0.000 0.253 840 A C 0.634 178.242 177.584 0.039 0.000 1.074 840 A CA 0.655 52.730 52.037 0.063 0.000 0.760 840 A CB -0.903 18.155 19.000 0.098 0.000 1.005 840 A HN 1.720 nan 8.150 nan 0.000 0.506 841 E N 0.000 120.217 120.200 0.029 0.000 2.725 841 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 841 E CA 0.000 56.411 56.400 0.019 0.000 0.976 841 E CB 0.000 29.707 29.700 0.011 0.000 0.812 841 E HN 0.000 nan 8.360 nan 0.000 0.440