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 2far_1_B DATA FIRST_RESID 543 DATA SEQUENCE RAATAGVRIS HPQRLIDPSI QASKLELAEF HARYADLLLR DLRERPVSLV DATA SEQUENCE RGPDGIGGEL FFQKHAARLK IPGIVQLDPA LDPGHPPLLQ IRSAEALVGA DATA SEQUENCE VQMGSIEFHT WNASLANLER PDRFVLDLDP DPALPWKRML EATQLSLTLL DATA SEQUENCE DELGLRAFLK TSGGKGMHLL VPLERRHGWD EVKDFAQAIS QHLARLMPER DATA SEQUENCE FSAVSGPRNR VGKIFVDYLR NSRGASTVAA YSVRAREGLP VSVPVFREEL DATA SEQUENCE DSLQGANQWN LRSLPQRLDE LAGDDPWADY AGTRQRISAA MRRQL 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 543 R HA 0.000 nan 4.340 nan 0.000 0.208 543 R C 0.000 176.295 176.300 -0.008 0.000 0.893 543 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 543 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 544 A N 1.090 123.902 122.820 -0.013 0.000 1.972 544 A HA -0.009 4.311 4.320 0.000 0.000 0.219 544 A C 2.150 179.718 177.584 -0.026 0.000 1.169 544 A CA 1.908 53.933 52.037 -0.020 0.000 0.635 544 A CB -0.211 18.776 19.000 -0.023 0.000 0.810 544 A HN 0.344 nan 8.150 nan 0.000 0.446 545 A N -0.549 122.260 122.820 -0.019 0.000 2.168 545 A HA 0.115 4.435 4.320 0.000 0.000 0.215 545 A C 1.708 179.285 177.584 -0.012 0.000 1.152 545 A CA 1.724 53.748 52.037 -0.022 0.000 0.716 545 A CB -0.655 18.338 19.000 -0.011 0.000 0.794 545 A HN 0.773 nan 8.150 nan 0.000 0.465 546 T N -5.011 109.542 114.554 -0.002 0.000 3.331 546 T HA 0.537 4.887 4.350 0.000 0.000 0.282 546 T C 0.564 175.266 174.700 0.004 0.000 1.010 546 T CA 0.666 62.774 62.100 0.012 0.000 0.928 546 T CB -0.167 68.717 68.868 0.027 0.000 1.154 546 T HN 1.666 nan 8.240 nan 0.000 0.516 547 A N 0.269 123.081 122.820 -0.014 0.000 2.832 547 A HA 0.109 4.429 4.320 0.000 0.000 0.280 547 A C 1.915 179.491 177.584 -0.012 0.000 1.464 547 A CA 1.035 53.061 52.037 -0.019 0.000 0.804 547 A CB -2.242 16.746 19.000 -0.019 0.000 1.020 547 A HN 2.320 nan 8.150 nan 0.000 0.563 548 G N -3.749 105.046 108.800 -0.009 0.000 2.184 548 G HA2 -0.044 3.916 3.960 0.000 0.000 0.264 548 G HA3 -0.044 3.916 3.960 0.000 0.000 0.264 548 G C 0.373 175.274 174.900 0.001 0.000 0.975 548 G CA 0.588 45.685 45.100 -0.006 0.000 0.642 548 G HN 1.846 nan 8.290 nan 0.000 0.536 549 V N 1.384 121.302 119.914 0.006 0.000 2.498 549 V HA 0.416 4.536 4.120 0.000 0.000 0.279 549 V C 1.143 177.247 176.094 0.017 0.000 1.048 549 V CA -0.584 61.724 62.300 0.013 0.000 0.967 549 V CB 1.512 33.346 31.823 0.019 0.000 0.988 549 V HN 0.460 nan 8.190 nan 0.000 0.473 550 R N 5.179 125.689 120.500 0.016 0.000 2.316 550 R HA 0.282 4.622 4.340 0.000 0.000 0.314 550 R C -0.853 175.463 176.300 0.026 0.000 1.069 550 R CA -0.517 55.593 56.100 0.017 0.000 0.959 550 R CB 0.340 30.648 30.300 0.012 0.000 0.987 550 R HN 0.540 nan 8.270 nan 0.000 0.446 551 I N 4.834 125.420 120.570 0.028 0.000 2.297 551 I HA 0.078 4.248 4.170 0.000 0.000 0.291 551 I C 0.567 176.709 176.117 0.041 0.000 1.033 551 I CA -0.206 61.119 61.300 0.041 0.000 1.253 551 I CB 0.828 38.856 38.000 0.047 0.000 1.396 551 I HN 0.652 nan 8.210 nan 0.000 0.476 552 S N 4.714 120.452 115.700 0.063 0.000 2.592 552 S HA 0.247 4.717 4.470 0.000 0.000 0.271 552 S C 0.207 174.893 174.600 0.143 0.000 1.326 552 S CA -0.242 58.005 58.200 0.077 0.000 1.024 552 S CB 0.123 63.412 63.200 0.148 0.000 0.921 552 S HN 0.720 nan 8.310 nan 0.000 0.527 553 H N 0.324 119.402 119.070 0.014 0.000 2.527 553 H HA -0.080 4.476 4.556 -0.000 0.000 0.321 553 H C -1.723 173.616 175.328 0.018 0.000 1.092 553 H CA 0.894 56.950 56.048 0.014 0.000 1.118 553 H CB -1.596 28.174 29.762 0.013 0.000 1.536 553 H HN 0.596 nan 8.280 nan 0.000 0.407 554 P HA -0.211 nan 4.420 nan 0.000 0.218 554 P C 1.116 178.453 177.300 0.062 0.000 1.148 554 P CA 1.281 64.418 63.100 0.062 0.000 0.822 554 P CB 0.429 32.150 31.700 0.035 0.000 0.784 555 Q N -0.121 119.714 119.800 0.058 0.000 2.425 555 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 555 Q C 1.173 177.209 176.000 0.060 0.000 0.933 555 Q CA 0.205 56.039 55.803 0.052 0.000 0.939 555 Q CB -0.460 28.300 28.738 0.038 0.000 1.044 555 Q HN 0.542 nan 8.270 nan 0.000 0.513 556 R N 0.302 120.852 120.500 0.082 0.000 2.623 556 R HA 0.213 4.553 4.340 0.000 0.000 0.271 556 R C -0.401 175.926 176.300 0.045 0.000 1.043 556 R CA -0.116 56.023 56.100 0.065 0.000 1.083 556 R CB 0.311 30.649 30.300 0.063 0.000 0.974 556 R HN -0.071 nan 8.270 nan 0.000 0.436 557 L N 3.952 125.194 121.223 0.032 0.000 2.319 557 L HA 0.132 4.472 4.340 0.000 0.000 0.280 557 L C 1.290 178.172 176.870 0.020 0.000 1.099 557 L CA -0.658 54.197 54.840 0.025 0.000 0.828 557 L CB 1.041 43.112 42.059 0.019 0.000 1.150 557 L HN 0.748 nan 8.230 nan 0.000 0.442 558 I N 0.909 121.492 120.570 0.022 0.000 2.400 558 I HA -0.001 4.169 4.170 0.000 0.000 0.248 558 I C 0.593 176.716 176.117 0.011 0.000 1.109 558 I CA 1.241 62.551 61.300 0.018 0.000 1.425 558 I CB -0.349 37.665 38.000 0.023 0.000 1.094 558 I HN 0.648 nan 8.210 nan 0.000 0.425 559 D N 0.458 120.863 120.400 0.009 0.000 2.358 559 D HA 0.242 4.882 4.640 0.000 0.000 0.253 559 D C -2.116 174.187 176.300 0.005 0.000 1.288 559 D CA -1.953 52.049 54.000 0.004 0.000 0.950 559 D CB 2.006 42.804 40.800 -0.003 0.000 1.197 559 D HN -0.160 nan 8.370 nan 0.000 0.550 560 P HA -0.130 nan 4.420 nan 0.000 0.218 560 P C 1.438 178.740 177.300 0.003 0.000 1.149 560 P CA 1.020 64.124 63.100 0.005 0.000 0.817 560 P CB 0.222 31.925 31.700 0.005 0.000 0.785 561 S N -0.032 115.667 115.700 -0.000 0.000 2.419 561 S HA -0.149 4.321 4.470 0.000 0.000 0.235 561 S C 1.587 176.185 174.600 -0.004 0.000 1.019 561 S CA 1.414 59.611 58.200 -0.003 0.000 0.982 561 S CB -1.342 61.854 63.200 -0.007 0.000 0.789 561 S HN 0.375 nan 8.310 nan 0.000 0.490 562 I N -3.999 116.569 120.570 -0.003 0.000 4.225 562 I HA 0.365 4.535 4.170 0.000 0.000 0.327 562 I C -0.308 175.812 176.117 0.004 0.000 1.422 562 I CA -0.526 60.773 61.300 -0.002 0.000 1.150 562 I CB 0.154 38.150 38.000 -0.007 0.000 1.192 562 I HN -0.075 nan 8.210 nan 0.000 0.440 563 Q N 1.496 121.299 119.800 0.006 0.000 2.463 563 Q HA -0.174 4.166 4.340 0.000 0.000 0.299 563 Q C 0.161 176.171 176.000 0.016 0.000 1.353 563 Q CA 1.028 56.838 55.803 0.012 0.000 0.828 563 Q CB -1.697 27.048 28.738 0.012 0.000 1.157 563 Q HN 0.792 nan 8.270 nan 0.000 0.436 564 A N 0.805 123.633 122.820 0.014 0.000 2.252 564 A HA 0.593 4.913 4.320 0.000 0.000 0.309 564 A C 0.747 178.347 177.584 0.027 0.000 1.285 564 A CA 0.254 52.302 52.037 0.018 0.000 0.900 564 A CB 0.635 19.637 19.000 0.005 0.000 1.157 564 A HN 0.422 nan 8.150 nan 0.000 0.536 565 S N 2.182 117.904 115.700 0.037 0.000 2.669 565 S HA 0.295 4.765 4.470 0.000 0.000 0.270 565 S C 1.134 175.768 174.600 0.057 0.000 1.225 565 S CA -0.166 58.061 58.200 0.045 0.000 0.991 565 S CB 1.129 64.357 63.200 0.047 0.000 0.987 565 S HN 0.753 nan 8.310 nan 0.000 0.552 566 K N -0.556 119.880 120.400 0.060 0.000 2.057 566 K HA -0.113 4.207 4.320 0.000 0.000 0.207 566 K C 1.924 178.575 176.600 0.085 0.000 1.049 566 K CA 1.205 57.533 56.287 0.070 0.000 0.931 566 K CB -0.434 32.106 32.500 0.068 0.000 0.714 566 K HN 0.579 nan 8.250 nan 0.000 0.440 567 L N 2.086 123.355 121.223 0.076 0.000 2.046 567 L HA -0.167 4.173 4.340 0.000 0.000 0.208 567 L C 2.253 179.182 176.870 0.098 0.000 1.077 567 L CA 1.982 56.869 54.840 0.078 0.000 0.747 567 L CB -0.610 41.484 42.059 0.059 0.000 0.896 567 L HN 0.311 nan 8.230 nan 0.000 0.432 568 E N -0.837 119.420 120.200 0.095 0.000 2.077 568 E HA -0.277 4.073 4.350 0.000 0.000 0.193 568 E C 2.208 178.914 176.600 0.177 0.000 0.989 568 E CA 1.521 57.990 56.400 0.115 0.000 0.800 568 E CB -0.277 29.474 29.700 0.086 0.000 0.746 568 E HN 0.451 nan 8.360 nan 0.000 0.452 569 L N 0.767 122.092 121.223 0.169 0.000 2.083 569 L HA -0.080 4.260 4.340 0.000 0.000 0.209 569 L C 2.260 179.376 176.870 0.411 0.000 1.083 569 L CA 2.100 57.096 54.840 0.260 0.000 0.752 569 L CB -0.651 41.520 42.059 0.185 0.000 0.899 569 L HN 0.212 nan 8.230 nan 0.000 0.433 570 A N -0.717 122.255 122.820 0.255 0.000 1.877 570 A HA -0.217 4.103 4.320 0.000 0.000 0.216 570 A C 2.150 179.870 177.584 0.226 0.000 1.186 570 A CA 1.803 53.973 52.037 0.222 0.000 0.620 570 A CB -0.627 18.449 19.000 0.126 0.000 0.822 570 A HN 0.605 nan 8.150 nan 0.000 0.443 571 E N -1.397 118.910 120.200 0.179 0.000 2.150 571 E HA -0.158 4.192 4.350 0.000 0.000 0.193 571 E C 1.728 178.396 176.600 0.114 0.000 0.985 571 E CA 1.132 57.599 56.400 0.111 0.000 0.814 571 E CB -0.279 29.470 29.700 0.080 0.000 0.752 571 E HN 0.720 nan 8.360 nan 0.000 0.466 572 F N 1.729 121.724 119.950 0.075 0.000 2.102 572 F HA -0.234 4.293 4.527 0.000 0.000 0.298 572 F C 2.243 178.047 175.800 0.007 0.000 1.105 572 F CA 1.723 59.761 58.000 0.063 0.000 1.239 572 F CB -0.136 38.921 39.000 0.094 0.000 0.991 572 F HN 0.059 nan 8.300 nan 0.000 0.474 573 H N -0.341 118.847 119.070 0.196 0.000 2.423 573 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 573 H C 2.317 177.588 175.328 -0.095 0.000 1.075 573 H CA 1.131 57.210 56.048 0.053 0.000 1.342 573 H CB -0.464 29.404 29.762 0.175 0.000 1.395 573 H HN 0.445 nan 8.280 nan 0.000 0.530 574 A N 1.239 124.066 122.820 0.012 0.000 1.897 574 A HA -0.145 4.175 4.320 0.000 0.000 0.215 574 A C 2.460 179.920 177.584 -0.207 0.000 1.181 574 A CA 1.226 53.220 52.037 -0.071 0.000 0.620 574 A CB -0.427 18.548 19.000 -0.042 0.000 0.821 574 A HN 0.266 nan 8.150 nan 0.000 0.443 575 R N -1.807 118.488 120.500 -0.341 0.000 2.092 575 R HA -0.109 4.231 4.340 0.000 0.000 0.231 575 R C 0.503 176.323 176.300 -0.800 0.000 1.119 575 R CA 1.583 57.319 56.100 -0.606 0.000 0.970 575 R CB -0.212 29.589 30.300 -0.832 0.000 0.864 575 R HN 0.623 nan 8.270 nan 0.000 0.440 576 Y N -0.856 119.170 120.300 -0.456 0.000 2.681 576 Y HA 0.362 4.911 4.550 -0.000 0.000 0.267 576 Y C 1.510 177.178 175.900 -0.387 0.000 1.166 576 Y CA -0.191 57.608 58.100 -0.501 0.000 1.209 576 Y CB 0.737 38.728 38.460 -0.781 0.000 1.161 576 Y HN 0.143 nan 8.280 nan 0.000 0.534 577 A N 0.908 123.614 122.820 -0.190 0.000 1.917 577 A HA -0.283 4.037 4.320 0.000 0.000 0.219 577 A C 2.167 179.673 177.584 -0.130 0.000 1.182 577 A CA 2.292 54.249 52.037 -0.132 0.000 0.633 577 A CB -0.556 18.380 19.000 -0.107 0.000 0.819 577 A HN 0.633 nan 8.150 nan 0.000 0.448 578 D N 0.395 120.713 120.400 -0.137 0.000 2.149 578 D HA -0.195 4.445 4.640 0.000 0.000 0.198 578 D C 1.888 178.097 176.300 -0.152 0.000 0.990 578 D CA 1.515 55.438 54.000 -0.127 0.000 0.839 578 D CB -0.627 40.099 40.800 -0.122 0.000 0.948 578 D HN 0.521 nan 8.370 nan 0.000 0.460 579 L N -0.044 121.046 121.223 -0.221 0.000 2.027 579 L HA -0.081 4.259 4.340 0.000 0.000 0.206 579 L C 2.971 179.760 176.870 -0.136 0.000 1.074 579 L CA 0.672 55.304 54.840 -0.347 0.000 0.745 579 L CB -0.440 41.164 42.059 -0.760 0.000 0.898 579 L HN 0.012 nan 8.230 nan 0.000 0.433 580 L N -0.384 120.789 121.223 -0.085 0.000 2.093 580 L HA -0.195 4.145 4.340 0.000 0.000 0.208 580 L C 2.460 179.307 176.870 -0.037 0.000 1.085 580 L CA 0.996 55.833 54.840 -0.005 0.000 0.755 580 L CB -0.222 41.824 42.059 -0.022 0.000 0.904 580 L HN 0.279 nan 8.230 nan 0.000 0.435 581 L N -0.754 120.424 121.223 -0.074 0.000 2.353 581 L HA -0.181 4.159 4.340 0.000 0.000 0.220 581 L C 2.605 179.447 176.870 -0.046 0.000 1.133 581 L CA 0.737 55.535 54.840 -0.069 0.000 0.798 581 L CB -0.449 41.563 42.059 -0.078 0.000 0.922 581 L HN 0.237 nan 8.230 nan 0.000 0.445 582 R N -0.065 120.411 120.500 -0.041 0.000 2.127 582 R HA -0.218 4.122 4.340 0.000 0.000 0.238 582 R C 1.684 177.968 176.300 -0.027 0.000 1.134 582 R CA 1.926 58.008 56.100 -0.030 0.000 0.975 582 R CB -0.230 30.058 30.300 -0.020 0.000 0.865 582 R HN 0.389 nan 8.270 nan 0.000 0.447 583 D N -0.325 120.068 120.400 -0.011 0.000 2.394 583 D HA 0.029 4.669 4.640 0.000 0.000 0.226 583 D C 1.781 178.089 176.300 0.013 0.000 0.990 583 D CA 0.254 54.254 54.000 -0.002 0.000 0.902 583 D CB 0.311 41.132 40.800 0.034 0.000 1.038 583 D HN 0.016 nan 8.370 nan 0.000 0.499 584 L N 0.126 121.349 121.223 0.001 0.000 2.131 584 L HA 0.077 4.417 4.340 0.000 0.000 0.206 584 L C 2.640 179.492 176.870 -0.029 0.000 1.087 584 L CA 0.458 55.292 54.840 -0.011 0.000 0.767 584 L CB -0.607 41.419 42.059 -0.055 0.000 0.917 584 L HN 0.067 nan 8.230 nan 0.000 0.441 585 R N 0.735 121.213 120.500 -0.037 0.000 2.165 585 R HA -0.205 4.135 4.340 0.000 0.000 0.254 585 R C 0.954 177.234 176.300 -0.033 0.000 1.153 585 R CA 1.740 57.816 56.100 -0.039 0.000 0.971 585 R CB 0.118 30.397 30.300 -0.035 0.000 0.878 585 R HN 0.319 nan 8.270 nan 0.000 0.449 586 E N -0.223 119.964 120.200 -0.021 0.000 2.651 586 E HA 0.161 4.511 4.350 0.000 0.000 0.208 586 E C -0.517 176.069 176.600 -0.023 0.000 0.997 586 E CA 0.010 56.398 56.400 -0.020 0.000 1.020 586 E CB 0.916 30.613 29.700 -0.005 0.000 1.052 586 E HN 0.277 nan 8.360 nan 0.000 0.465 587 R N 0.665 121.146 120.500 -0.032 0.000 2.750 587 R HA 0.467 4.807 4.340 0.000 0.000 0.281 587 R C -2.707 173.506 176.300 -0.146 0.000 0.972 587 R CA -2.084 53.989 56.100 -0.046 0.000 0.912 587 R CB 1.630 31.960 30.300 0.051 0.000 1.187 587 R HN -0.166 nan 8.270 nan 0.000 0.464 588 P HA 0.051 nan 4.420 nan 0.000 0.271 588 P C -1.145 176.000 177.300 -0.259 0.000 1.218 588 P CA -0.282 62.480 63.100 -0.563 0.000 0.780 588 P CB 0.855 31.644 31.700 -1.517 0.000 0.901 589 V N 2.671 122.518 119.914 -0.112 0.000 2.735 589 V HA 0.483 4.603 4.120 0.000 0.000 0.310 589 V C -0.650 175.456 176.094 0.020 0.000 1.061 589 V CA -0.346 61.988 62.300 0.056 0.000 0.913 589 V CB 2.155 34.036 31.823 0.098 0.000 1.005 589 V HN 0.434 nan 8.190 nan 0.000 0.428 590 S N 6.469 122.177 115.700 0.013 0.000 2.509 590 S HA 0.725 5.195 4.470 0.000 0.000 0.297 590 S C -0.661 173.681 174.600 -0.430 0.000 1.118 590 S CA -0.493 57.526 58.200 -0.302 0.000 1.074 590 S CB 1.282 64.205 63.200 -0.462 0.000 1.038 590 S HN 0.627 nan 8.310 nan 0.000 0.498 591 L N 2.323 123.192 121.223 -0.590 0.000 2.325 591 L HA 0.633 4.973 4.340 0.000 0.000 0.278 591 L C -0.815 175.625 176.870 -0.716 0.000 1.023 591 L CA -0.958 53.546 54.840 -0.561 0.000 0.811 591 L CB 1.407 43.239 42.059 -0.378 0.000 1.249 591 L HN 0.284 nan 8.230 nan 0.000 0.431 592 V N 3.351 122.918 119.914 -0.579 0.000 2.293 592 V HA 0.384 4.504 4.120 0.000 0.000 0.275 592 V C 0.027 175.964 176.094 -0.262 0.000 1.021 592 V CA -0.514 61.556 62.300 -0.385 0.000 0.815 592 V CB 0.898 32.566 31.823 -0.258 0.000 1.025 592 V HN 0.688 nan 8.190 nan 0.000 0.448 593 R N 2.873 123.275 120.500 -0.164 0.000 2.407 593 R HA 0.711 5.051 4.340 0.000 0.000 0.303 593 R C 0.419 176.731 176.300 0.020 0.000 0.981 593 R CA -0.446 55.619 56.100 -0.059 0.000 0.905 593 R CB 1.837 32.156 30.300 0.032 0.000 1.099 593 R HN 0.773 nan 8.270 nan 0.000 0.459 594 G N 3.256 112.057 108.800 0.002 0.000 3.164 594 G HA2 0.197 4.157 3.960 0.000 0.000 0.312 594 G HA3 0.197 4.157 3.960 0.000 0.000 0.312 594 G C -1.705 173.199 174.900 0.007 0.000 1.530 594 G CA -1.094 44.016 45.100 0.015 0.000 1.079 594 G HN 0.423 nan 8.290 nan 0.000 0.527 595 P HA -0.045 nan 4.420 nan 0.000 0.222 595 P C 0.112 177.397 177.300 -0.024 0.000 1.147 595 P CA 0.986 64.079 63.100 -0.012 0.000 0.790 595 P CB 0.686 32.374 31.700 -0.019 0.000 0.780 596 D N -0.601 119.791 120.400 -0.015 0.000 2.501 596 D HA 0.279 4.919 4.640 0.000 0.000 0.224 596 D C 1.108 177.405 176.300 -0.006 0.000 1.202 596 D CA 0.335 54.325 54.000 -0.017 0.000 0.829 596 D CB 1.017 41.808 40.800 -0.016 0.000 1.023 596 D HN 0.155 nan 8.370 nan 0.000 0.499 597 G N 2.036 110.836 108.800 -0.001 0.000 2.760 597 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 597 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 597 G C 0.873 175.778 174.900 0.007 0.000 1.359 597 G CA -0.236 44.867 45.100 0.005 0.000 0.861 597 G HN 0.264 nan 8.290 nan 0.000 0.541 598 I N -1.675 118.901 120.570 0.009 0.000 3.001 598 I HA 0.256 4.426 4.170 0.000 0.000 0.268 598 I C 2.023 178.147 176.117 0.011 0.000 1.267 598 I CA 1.807 63.114 61.300 0.012 0.000 1.472 598 I CB -0.427 37.580 38.000 0.011 0.000 1.089 598 I HN 0.733 nan 8.210 nan 0.000 0.468 599 G N 1.016 109.820 108.800 0.008 0.000 2.712 599 G HA2 0.308 4.268 3.960 0.000 0.000 0.212 599 G HA3 0.308 4.268 3.960 0.000 0.000 0.212 599 G C 0.782 175.686 174.900 0.006 0.000 1.142 599 G CA 0.395 45.498 45.100 0.006 0.000 0.789 599 G HN 0.570 nan 8.290 nan 0.000 0.535 600 G N -0.346 108.458 108.800 0.007 0.000 2.736 600 G HA2 0.549 4.509 3.960 0.000 0.000 0.229 600 G HA3 0.549 4.509 3.960 0.000 0.000 0.229 600 G C -0.790 174.119 174.900 0.015 0.000 1.380 600 G CA -0.487 44.617 45.100 0.007 0.000 1.040 600 G HN 0.195 nan 8.290 nan 0.000 0.568 601 E N -1.184 119.027 120.200 0.018 0.000 2.250 601 E HA 0.605 4.955 4.350 0.000 0.000 0.265 601 E C -0.387 176.245 176.600 0.053 0.000 1.033 601 E CA -0.362 56.057 56.400 0.033 0.000 0.888 601 E CB 1.701 31.419 29.700 0.030 0.000 1.151 601 E HN 0.239 nan 8.360 nan 0.000 0.412 602 L N 1.617 122.886 121.223 0.076 0.000 2.329 602 L HA 0.486 4.826 4.340 0.000 0.000 0.279 602 L C -0.868 176.117 176.870 0.193 0.000 1.014 602 L CA -0.989 53.913 54.840 0.104 0.000 0.814 602 L CB 0.893 42.998 42.059 0.077 0.000 1.257 602 L HN 0.408 nan 8.230 nan 0.000 0.424 603 F N 3.387 123.340 119.950 0.005 0.000 2.388 603 F HA 0.389 4.916 4.527 0.000 0.000 0.358 603 F C -0.822 174.988 175.800 0.017 0.000 1.122 603 F CA -1.397 56.614 58.000 0.019 0.000 1.056 603 F CB 1.003 39.997 39.000 -0.009 0.000 1.155 603 F HN 0.204 nan 8.300 nan 0.000 0.461 604 F N 7.069 126.824 119.950 -0.324 0.000 2.335 604 F HA 0.345 4.872 4.527 -0.000 0.000 0.365 604 F C -0.147 175.214 175.800 -0.732 0.000 1.122 604 F CA -0.207 57.526 58.000 -0.445 0.000 1.151 604 F CB 0.287 39.141 39.000 -0.244 0.000 1.282 604 F HN 0.578 nan 8.300 nan 0.000 0.513 605 Q N 5.685 124.826 119.800 -1.099 0.000 2.290 605 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 605 Q C 0.005 175.661 176.000 -0.574 0.000 0.941 605 Q CA -0.465 54.800 55.803 -0.897 0.000 0.912 605 Q CB 1.472 29.677 28.738 -0.889 0.000 1.244 605 Q HN 0.771 nan 8.270 nan 0.000 0.441 606 K N 1.754 121.945 120.400 -0.349 0.000 2.329 606 K HA 0.131 4.451 4.320 0.000 0.000 0.198 606 K C -0.278 176.043 176.600 -0.464 0.000 1.085 606 K CA 0.376 56.429 56.287 -0.389 0.000 0.961 606 K CB 0.590 32.827 32.500 -0.439 0.000 0.971 606 K HN 0.600 nan 8.250 nan 0.000 0.502 607 H N -0.868 118.190 119.070 -0.019 0.000 2.679 607 H HA 0.652 5.207 4.556 -0.000 0.000 0.367 607 H C -1.294 174.059 175.328 0.042 0.000 1.162 607 H CA -1.041 55.023 56.048 0.028 0.000 1.181 607 H CB 2.173 31.978 29.762 0.072 0.000 1.693 607 H HN 0.102 nan 8.280 nan 0.000 0.538 608 A N 0.634 123.560 122.820 0.177 0.000 2.437 608 A HA 0.636 4.956 4.320 0.000 0.000 0.293 608 A C 0.349 177.996 177.584 0.104 0.000 1.038 608 A CA -0.055 52.058 52.037 0.126 0.000 0.708 608 A CB 1.046 20.096 19.000 0.084 0.000 1.251 608 A HN 0.841 nan 8.150 nan 0.000 0.409 609 A N 2.221 125.096 122.820 0.092 0.000 1.903 609 A HA 0.291 4.611 4.320 0.000 0.000 0.213 609 A C 1.160 178.775 177.584 0.052 0.000 1.185 609 A CA 0.859 52.937 52.037 0.067 0.000 0.628 609 A CB 0.074 19.108 19.000 0.057 0.000 0.830 609 A HN 0.726 nan 8.150 nan 0.000 0.446 610 R N -1.113 119.418 120.500 0.052 0.000 2.740 610 R HA 0.754 5.094 4.340 0.000 0.000 0.282 610 R C -1.621 174.705 176.300 0.043 0.000 0.969 610 R CA -0.494 55.630 56.100 0.041 0.000 0.918 610 R CB 1.670 31.990 30.300 0.034 0.000 1.175 610 R HN 0.250 nan 8.270 nan 0.000 0.464 611 L N 1.312 122.556 121.223 0.035 0.000 2.393 611 L HA 0.458 4.798 4.340 0.000 0.000 0.260 611 L C 0.041 176.928 176.870 0.028 0.000 1.002 611 L CA -0.818 54.042 54.840 0.034 0.000 0.818 611 L CB 2.239 44.317 42.059 0.031 0.000 1.369 611 L HN 0.416 nan 8.230 nan 0.000 0.412 612 K N 2.045 122.463 120.400 0.029 0.000 2.564 612 K HA 0.398 4.718 4.320 0.000 0.000 0.205 612 K C -0.344 176.270 176.600 0.025 0.000 1.053 612 K CA 0.016 56.318 56.287 0.025 0.000 1.072 612 K CB 0.110 32.627 32.500 0.027 0.000 0.822 612 K HN 0.515 nan 8.250 nan 0.000 0.497 613 I N -0.408 120.177 120.570 0.025 0.000 2.479 613 I HA 0.458 4.628 4.170 0.000 0.000 0.279 613 I C -2.399 173.727 176.117 0.016 0.000 1.102 613 I CA -2.492 58.822 61.300 0.024 0.000 1.196 613 I CB 0.481 38.500 38.000 0.031 0.000 1.427 613 I HN -0.226 nan 8.210 nan 0.000 0.503 614 P HA 0.088 nan 4.420 nan 0.000 0.264 614 P C 1.135 178.436 177.300 0.001 0.000 1.183 614 P CA 1.210 64.314 63.100 0.006 0.000 0.763 614 P CB 0.820 32.523 31.700 0.005 0.000 0.807 615 G N 2.766 111.565 108.800 -0.002 0.000 2.308 615 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 615 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 615 G C 0.265 175.159 174.900 -0.011 0.000 1.032 615 G CA -0.419 44.675 45.100 -0.009 0.000 0.623 615 G HN 0.502 nan 8.290 nan 0.000 0.506 616 I N 2.262 122.829 120.570 -0.005 0.000 2.618 616 I HA 0.265 4.435 4.170 0.000 0.000 0.284 616 I C 0.801 176.914 176.117 -0.007 0.000 1.146 616 I CA -0.189 61.108 61.300 -0.005 0.000 1.425 616 I CB 1.227 39.231 38.000 0.008 0.000 1.383 616 I HN -0.044 nan 8.210 nan 0.000 0.562 617 V N 7.272 127.176 119.914 -0.016 0.000 2.461 617 V HA 0.116 4.236 4.120 0.000 0.000 0.275 617 V C 0.202 176.286 176.094 -0.016 0.000 1.047 617 V CA -0.489 61.801 62.300 -0.018 0.000 0.955 617 V CB 1.091 32.897 31.823 -0.028 0.000 0.988 617 V HN 0.682 nan 8.190 nan 0.000 0.471 618 Q N 4.603 124.401 119.800 -0.004 0.000 2.322 618 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 618 Q C -0.635 175.366 176.000 0.001 0.000 0.960 618 Q CA -0.315 55.491 55.803 0.006 0.000 0.934 618 Q CB 1.520 30.270 28.738 0.020 0.000 1.200 618 Q HN 0.615 nan 8.270 nan 0.000 0.435 619 L N 1.266 122.484 121.223 -0.007 0.000 2.466 619 L HA 0.140 4.480 4.340 0.000 0.000 0.257 619 L C 0.481 177.360 176.870 0.015 0.000 1.189 619 L CA -0.615 54.216 54.840 -0.014 0.000 0.813 619 L CB 0.302 42.330 42.059 -0.053 0.000 1.118 619 L HN 0.600 nan 8.230 nan 0.000 0.471 620 D N 1.632 122.040 120.400 0.013 0.000 2.487 620 D HA 0.015 4.655 4.640 0.000 0.000 0.243 620 D C -1.745 174.584 176.300 0.048 0.000 1.154 620 D CA -1.232 52.784 54.000 0.028 0.000 0.876 620 D CB 1.186 42.000 40.800 0.023 0.000 1.161 620 D HN 0.155 nan 8.370 nan 0.000 0.478 621 P HA -0.112 nan 4.420 nan 0.000 0.219 621 P C 0.873 178.215 177.300 0.070 0.000 1.146 621 P CA 1.452 64.592 63.100 0.067 0.000 0.808 621 P CB 0.067 31.794 31.700 0.045 0.000 0.779 622 A N -0.816 122.037 122.820 0.056 0.000 2.125 622 A HA -0.126 4.194 4.320 0.000 0.000 0.219 622 A C 1.914 179.546 177.584 0.081 0.000 1.156 622 A CA 1.081 53.152 52.037 0.058 0.000 0.671 622 A CB -1.471 17.557 19.000 0.046 0.000 0.794 622 A HN 0.195 nan 8.150 nan 0.000 0.459 623 L N -1.348 119.932 121.223 0.094 0.000 2.554 623 L HA 0.086 4.426 4.340 0.000 0.000 0.226 623 L C 0.087 177.069 176.870 0.186 0.000 1.137 623 L CA 0.391 55.305 54.840 0.124 0.000 0.863 623 L CB 0.091 42.202 42.059 0.086 0.000 0.985 623 L HN 0.180 nan 8.230 nan 0.000 0.451 624 D N -1.088 119.424 120.400 0.187 0.000 3.036 624 D HA 0.176 4.816 4.640 0.000 0.000 0.244 624 D C -2.584 173.832 176.300 0.195 0.000 1.337 624 D CA -1.229 52.923 54.000 0.254 0.000 0.829 624 D CB 0.974 42.009 40.800 0.391 0.000 1.478 624 D HN -0.208 nan 8.370 nan 0.000 0.570 625 P HA 0.285 nan 4.420 nan 0.000 0.265 625 P C 0.998 178.235 177.300 -0.106 0.000 1.187 625 P CA 0.852 63.962 63.100 0.016 0.000 0.766 625 P CB 0.769 32.478 31.700 0.015 0.000 0.820 626 G N 0.559 109.245 108.800 -0.189 0.000 2.157 626 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 626 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 626 G C 0.055 174.560 174.900 -0.658 0.000 0.979 626 G CA -0.338 44.527 45.100 -0.392 0.000 0.650 626 G HN 0.698 nan 8.290 nan 0.000 0.529 627 H N -0.441 118.536 119.070 -0.155 0.000 2.946 627 H HA 0.480 5.036 4.556 -0.000 0.000 0.365 627 H C -2.441 172.750 175.328 -0.228 0.000 1.197 627 H CA -1.513 54.339 56.048 -0.328 0.000 1.131 627 H CB 1.516 30.783 29.762 -0.825 0.000 1.849 627 H HN 0.081 nan 8.280 nan 0.000 0.555 628 P HA 0.127 nan 4.420 nan 0.000 0.274 628 P C -2.521 174.863 177.300 0.139 0.000 1.260 628 P CA -1.221 61.913 63.100 0.058 0.000 0.793 628 P CB -0.355 31.409 31.700 0.107 0.000 1.048 629 P HA 0.045 nan 4.420 nan 0.000 0.266 629 P C -0.119 177.308 177.300 0.211 0.000 1.195 629 P CA 0.516 63.709 63.100 0.155 0.000 0.768 629 P CB 0.249 31.999 31.700 0.085 0.000 0.838 630 L N 2.473 123.803 121.223 0.178 0.000 2.475 630 L HA 0.258 4.598 4.340 0.000 0.000 0.250 630 L C 0.530 177.383 176.870 -0.028 0.000 1.224 630 L CA -0.192 54.671 54.840 0.039 0.000 0.821 630 L CB -0.028 42.002 42.059 -0.048 0.000 1.141 630 L HN 0.195 nan 8.230 nan 0.000 0.494 631 L N 0.647 121.816 121.223 -0.090 0.000 2.354 631 L HA 0.561 4.901 4.340 0.000 0.000 0.269 631 L C -0.632 176.178 176.870 -0.099 0.000 1.005 631 L CA -0.531 54.267 54.840 -0.071 0.000 0.819 631 L CB 1.798 43.827 42.059 -0.050 0.000 1.311 631 L HN 0.515 nan 8.230 nan 0.000 0.423 632 Q N 2.537 122.295 119.800 -0.070 0.000 2.271 632 Q HA 0.537 4.877 4.340 0.000 0.000 0.268 632 Q C -1.874 174.096 176.000 -0.049 0.000 1.021 632 Q CA -0.490 55.269 55.803 -0.074 0.000 0.802 632 Q CB 2.629 31.314 28.738 -0.089 0.000 1.282 632 Q HN 0.631 nan 8.270 nan 0.000 0.431 633 I N 4.327 124.866 120.570 -0.052 0.000 2.330 633 I HA 0.395 4.565 4.170 0.000 0.000 0.289 633 I C 0.435 176.507 176.117 -0.074 0.000 1.001 633 I CA -0.373 60.887 61.300 -0.066 0.000 1.193 633 I CB 1.190 39.127 38.000 -0.105 0.000 1.345 633 I HN 0.649 nan 8.210 nan 0.000 0.461 634 R N 3.568 124.030 120.500 -0.063 0.000 2.572 634 R HA 0.223 4.563 4.340 0.000 0.000 0.370 634 R C -0.241 176.024 176.300 -0.057 0.000 1.005 634 R CA -0.124 55.942 56.100 -0.057 0.000 1.146 634 R CB 0.701 30.974 30.300 -0.045 0.000 1.390 634 R HN 0.683 nan 8.270 nan 0.000 0.553 635 S N -1.735 113.927 115.700 -0.063 0.000 2.607 635 S HA 0.571 5.041 4.470 0.000 0.000 0.273 635 S C 0.594 175.154 174.600 -0.066 0.000 1.148 635 S CA -0.475 57.690 58.200 -0.058 0.000 0.833 635 S CB 1.860 65.034 63.200 -0.044 0.000 1.130 635 S HN -0.012 nan 8.310 nan 0.000 0.470 636 A N 0.775 123.558 122.820 -0.061 0.000 1.933 636 A HA -0.056 4.264 4.320 0.000 0.000 0.218 636 A C 1.955 179.515 177.584 -0.039 0.000 1.175 636 A CA 1.841 53.844 52.037 -0.057 0.000 0.628 636 A CB -1.139 17.825 19.000 -0.060 0.000 0.814 636 A HN 0.996 nan 8.150 nan 0.000 0.444 637 E N 0.011 120.191 120.200 -0.033 0.000 2.058 637 E HA -0.159 4.191 4.350 0.000 0.000 0.194 637 E C 2.095 178.685 176.600 -0.017 0.000 0.997 637 E CA 1.219 57.607 56.400 -0.020 0.000 0.801 637 E CB -0.280 29.409 29.700 -0.018 0.000 0.746 637 E HN 0.523 nan 8.360 nan 0.000 0.450 638 A N 0.920 123.724 122.820 -0.028 0.000 1.898 638 A HA -0.129 4.191 4.320 0.000 0.000 0.216 638 A C 2.127 179.691 177.584 -0.033 0.000 1.181 638 A CA 1.152 53.175 52.037 -0.024 0.000 0.620 638 A CB -0.629 18.350 19.000 -0.034 0.000 0.819 638 A HN 0.380 nan 8.150 nan 0.000 0.442 639 L N 0.026 121.203 121.223 -0.077 0.000 1.994 639 L HA -0.126 4.214 4.340 0.000 0.000 0.208 639 L C 2.414 179.262 176.870 -0.037 0.000 1.071 639 L CA 2.055 56.811 54.840 -0.141 0.000 0.745 639 L CB -0.525 41.432 42.059 -0.169 0.000 0.892 639 L HN 0.165 nan 8.230 nan 0.000 0.431 640 V N -0.099 119.818 119.914 0.005 0.000 2.515 640 V HA -0.170 3.950 4.120 0.000 0.000 0.250 640 V C 2.588 178.704 176.094 0.037 0.000 1.058 640 V CA 1.573 63.897 62.300 0.040 0.000 1.064 640 V CB -1.563 30.287 31.823 0.045 0.000 0.675 640 V HN 0.638 nan 8.190 nan 0.000 0.461 641 G N -0.147 108.670 108.800 0.028 0.000 2.418 641 G HA2 -0.216 3.745 3.960 0.000 0.000 0.217 641 G HA3 -0.216 3.745 3.960 0.000 0.000 0.217 641 G C 1.773 176.703 174.900 0.050 0.000 1.158 641 G CA 1.036 46.156 45.100 0.033 0.000 0.771 641 G HN 0.598 nan 8.290 nan 0.000 0.545 642 A N 0.154 123.021 122.820 0.078 0.000 1.902 642 A HA 0.052 4.372 4.320 0.000 0.000 0.217 642 A C 2.607 180.244 177.584 0.087 0.000 1.181 642 A CA 1.878 53.991 52.037 0.126 0.000 0.623 642 A CB -0.619 18.566 19.000 0.309 0.000 0.818 642 A HN 0.268 nan 8.150 nan 0.000 0.443 643 V N 0.251 120.210 119.914 0.076 0.000 2.343 643 V HA -0.286 3.834 4.120 0.000 0.000 0.247 643 V C 2.753 178.862 176.094 0.024 0.000 1.051 643 V CA 2.310 64.615 62.300 0.008 0.000 1.036 643 V CB -0.833 30.966 31.823 -0.040 0.000 0.654 643 V HN 0.773 nan 8.190 nan 0.000 0.451 644 Q N 0.095 119.918 119.800 0.039 0.000 2.197 644 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 644 Q C 1.661 177.684 176.000 0.039 0.000 0.984 644 Q CA 1.857 57.686 55.803 0.043 0.000 0.869 644 Q CB -0.312 28.451 28.738 0.043 0.000 0.906 644 Q HN 0.472 nan 8.270 nan 0.000 0.426 645 M N -0.998 118.623 119.600 0.034 0.000 2.571 645 M HA 0.316 4.796 4.480 0.000 0.000 0.235 645 M C 0.832 177.144 176.300 0.020 0.000 1.216 645 M CA 0.770 56.089 55.300 0.031 0.000 0.979 645 M CB -0.111 32.511 32.600 0.038 0.000 1.616 645 M HN 0.478 nan 8.290 nan 0.000 0.469 646 G N -0.096 108.709 108.800 0.008 0.000 2.194 646 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 646 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 646 G C 0.276 175.147 174.900 -0.049 0.000 0.987 646 G CA 0.120 45.217 45.100 -0.007 0.000 0.635 646 G HN 0.443 nan 8.290 nan 0.000 0.520 647 S N -0.091 115.557 115.700 -0.087 0.000 2.549 647 S HA 0.534 5.004 4.470 0.000 0.000 0.283 647 S C 1.502 175.954 174.600 -0.246 0.000 1.320 647 S CA 0.389 58.448 58.200 -0.236 0.000 1.058 647 S CB 1.062 64.069 63.200 -0.322 0.000 0.882 647 S HN 0.341 nan 8.310 nan 0.000 0.498 648 I N 1.188 121.587 120.570 -0.284 0.000 3.812 648 I HA 0.194 4.364 4.170 0.000 0.000 0.292 648 I C 0.490 176.515 176.117 -0.154 0.000 1.206 648 I CA 0.328 61.545 61.300 -0.139 0.000 1.370 648 I CB 0.354 38.323 38.000 -0.052 0.000 1.328 648 I HN 0.499 nan 8.210 nan 0.000 0.453 649 E N 0.912 120.935 120.200 -0.294 0.000 2.227 649 E HA 0.519 4.869 4.350 0.000 0.000 0.268 649 E C -1.557 174.769 176.600 -0.458 0.000 0.907 649 E CA -0.651 55.662 56.400 -0.146 0.000 0.786 649 E CB 2.429 32.204 29.700 0.124 0.000 1.191 649 E HN -0.103 nan 8.360 nan 0.000 0.411 650 F N 1.172 121.281 119.950 0.266 0.000 2.477 650 F HA 0.334 4.861 4.527 0.000 0.000 0.335 650 F C 0.086 176.106 175.800 0.367 0.000 1.130 650 F CA -0.579 57.553 58.000 0.220 0.000 0.948 650 F CB 1.319 40.410 39.000 0.151 0.000 1.154 650 F HN 0.307 nan 8.300 nan 0.000 0.439 651 H N 1.095 120.268 119.070 0.171 0.000 2.489 651 H HA 0.517 5.073 4.556 0.000 0.000 0.343 651 H C -0.419 175.040 175.328 0.220 0.000 1.086 651 H CA -0.971 55.193 56.048 0.194 0.000 1.198 651 H CB 2.208 32.096 29.762 0.209 0.000 1.490 651 H HN 0.615 nan 8.280 nan 0.000 0.504 652 T N -0.463 114.293 114.554 0.336 0.000 2.940 652 T HA 0.246 4.596 4.350 0.000 0.000 0.288 652 T C -0.095 174.870 174.700 0.441 0.000 1.033 652 T CA -0.957 61.347 62.100 0.340 0.000 1.033 652 T CB 1.422 70.429 68.868 0.233 0.000 1.079 652 T HN 0.325 nan 8.240 nan 0.000 0.496 653 W N 0.940 122.334 121.300 0.157 0.000 2.129 653 W HA 0.367 5.027 4.660 -0.000 0.000 0.349 653 W C 0.933 177.597 176.519 0.242 0.000 1.279 653 W CA -0.881 56.588 57.345 0.207 0.000 1.306 653 W CB -0.202 29.389 29.460 0.217 0.000 1.140 653 W HN 0.603 nan 8.180 nan 0.000 0.613 654 N N 1.211 120.258 118.700 0.578 0.000 2.389 654 N HA 0.362 5.102 4.740 0.000 0.000 0.237 654 N C -0.701 175.012 175.510 0.339 0.000 1.148 654 N CA 0.089 53.380 53.050 0.402 0.000 0.854 654 N CB -0.030 38.673 38.487 0.360 0.000 1.115 654 N HN 0.342 nan 8.380 nan 0.000 0.492 655 A N -1.022 122.077 122.820 0.465 0.000 2.594 655 A HA 0.755 5.075 4.320 0.000 0.000 0.295 655 A C -0.505 177.233 177.584 0.258 0.000 1.071 655 A CA -0.537 51.704 52.037 0.340 0.000 0.685 655 A CB 1.167 20.506 19.000 0.566 0.000 1.285 655 A HN 0.054 nan 8.150 nan 0.000 0.405 656 S N 0.127 115.915 115.700 0.147 0.000 2.664 656 S HA 0.485 4.955 4.470 0.000 0.000 0.304 656 S C 1.117 175.745 174.600 0.047 0.000 1.099 656 S CA -0.718 57.528 58.200 0.076 0.000 1.003 656 S CB 1.247 64.481 63.200 0.056 0.000 1.092 656 S HN 0.605 nan 8.310 nan 0.000 0.525 657 L N 1.234 122.456 121.223 -0.001 0.000 2.447 657 L HA -0.176 4.164 4.340 0.000 0.000 0.225 657 L C 2.455 179.332 176.870 0.010 0.000 1.148 657 L CA 0.952 55.783 54.840 -0.015 0.000 0.808 657 L CB -0.706 41.330 42.059 -0.038 0.000 0.928 657 L HN 0.873 nan 8.230 nan 0.000 0.448 658 A N -0.340 122.491 122.820 0.018 0.000 1.933 658 A HA -0.162 4.158 4.320 0.000 0.000 0.218 658 A C 1.042 178.644 177.584 0.029 0.000 1.175 658 A CA 1.435 53.483 52.037 0.017 0.000 0.628 658 A CB -0.139 18.869 19.000 0.012 0.000 0.814 658 A HN 0.493 nan 8.150 nan 0.000 0.444 659 N N -1.098 117.632 118.700 0.050 0.000 2.905 659 N HA 0.180 4.920 4.740 0.000 0.000 0.255 659 N C -0.470 175.127 175.510 0.144 0.000 1.199 659 N CA -0.278 52.817 53.050 0.076 0.000 0.911 659 N CB 0.539 39.052 38.487 0.043 0.000 1.550 659 N HN 0.076 nan 8.380 nan 0.000 0.599 660 L N 1.406 122.755 121.223 0.209 0.000 2.599 660 L HA 0.181 4.521 4.340 0.000 0.000 0.230 660 L C 0.886 178.116 176.870 0.600 0.000 1.141 660 L CA 0.481 55.562 54.840 0.402 0.000 0.877 660 L CB 0.188 42.449 42.059 0.336 0.000 1.009 660 L HN 0.333 nan 8.230 nan 0.000 0.447 661 E N 0.543 120.979 120.200 0.393 0.000 2.481 661 E HA 0.175 4.525 4.350 0.000 0.000 0.198 661 E C 0.041 176.754 176.600 0.188 0.000 1.027 661 E CA 0.196 56.857 56.400 0.434 0.000 0.900 661 E CB 0.489 30.343 29.700 0.257 0.000 0.993 661 E HN 0.327 nan 8.360 nan 0.000 0.482 662 R N 1.433 121.923 120.500 -0.016 0.000 2.539 662 R HA 0.248 4.588 4.340 0.000 0.000 0.295 662 R C -2.671 173.394 176.300 -0.391 0.000 1.138 662 R CA -1.679 54.262 56.100 -0.265 0.000 0.936 662 R CB 2.153 32.379 30.300 -0.123 0.000 1.182 662 R HN -0.085 nan 8.270 nan 0.000 0.459 663 P HA -0.015 nan 4.420 nan 0.000 0.269 663 P C -0.507 176.652 177.300 -0.235 0.000 1.209 663 P CA 0.031 62.733 63.100 -0.663 0.000 0.776 663 P CB 0.826 31.910 31.700 -1.027 0.000 0.876 664 D N 2.037 122.383 120.400 -0.090 0.000 2.463 664 D HA 0.140 4.780 4.640 0.000 0.000 0.224 664 D C 0.614 176.912 176.300 -0.003 0.000 1.174 664 D CA -0.346 53.636 54.000 -0.030 0.000 0.829 664 D CB 0.008 40.810 40.800 0.004 0.000 0.993 664 D HN 0.534 nan 8.370 nan 0.000 0.497 665 R N -1.597 118.912 120.500 0.016 0.000 3.033 665 R HA 0.455 4.795 4.340 0.000 0.000 0.284 665 R C -1.752 174.626 176.300 0.130 0.000 0.997 665 R CA -1.169 54.944 56.100 0.023 0.000 0.851 665 R CB 0.039 30.355 30.300 0.026 0.000 1.297 665 R HN -0.018 nan 8.270 nan 0.000 0.518 666 F N -0.508 119.478 119.950 0.061 0.000 2.620 666 F HA 0.892 5.418 4.527 -0.000 0.000 0.320 666 F C -1.398 174.451 175.800 0.081 0.000 1.069 666 F CA -1.357 56.694 58.000 0.084 0.000 0.953 666 F CB 1.788 40.848 39.000 0.100 0.000 1.322 666 F HN 0.244 nan 8.300 nan 0.000 0.479 667 V N 2.771 122.870 119.914 0.310 0.000 2.604 667 V HA 0.470 4.590 4.120 0.000 0.000 0.305 667 V C -0.586 175.635 176.094 0.212 0.000 1.043 667 V CA -0.843 61.540 62.300 0.138 0.000 0.888 667 V CB 1.912 33.763 31.823 0.047 0.000 0.995 667 V HN 0.758 nan 8.190 nan 0.000 0.429 668 L N 3.655 124.962 121.223 0.140 0.000 2.294 668 L HA 0.529 4.869 4.340 0.000 0.000 0.283 668 L C -0.899 176.009 176.870 0.063 0.000 1.015 668 L CA -0.352 54.558 54.840 0.118 0.000 0.831 668 L CB 1.588 43.726 42.059 0.133 0.000 1.217 668 L HN 0.645 nan 8.230 nan 0.000 0.420 669 D N 4.889 125.291 120.400 0.003 0.000 2.392 669 D HA 0.326 4.966 4.640 0.000 0.000 0.228 669 D C -0.572 175.755 176.300 0.045 0.000 1.074 669 D CA -0.263 53.774 54.000 0.062 0.000 0.838 669 D CB 1.051 41.827 40.800 -0.041 0.000 1.067 669 D HN 0.288 nan 8.370 nan 0.000 0.511 670 L N 3.668 124.972 121.223 0.136 0.000 2.283 670 L HA 0.333 4.673 4.340 0.000 0.000 0.287 670 L C -0.110 176.840 176.870 0.133 0.000 1.073 670 L CA -0.409 54.496 54.840 0.108 0.000 0.822 670 L CB 0.730 42.867 42.059 0.130 0.000 1.186 670 L HN 0.284 nan 8.230 nan 0.000 0.436 671 D N 5.932 126.413 120.400 0.136 0.000 2.392 671 D HA 0.351 4.991 4.640 0.000 0.000 0.228 671 D C -2.324 174.082 176.300 0.177 0.000 1.074 671 D CA -1.049 53.062 54.000 0.184 0.000 0.838 671 D CB 2.142 43.101 40.800 0.266 0.000 1.067 671 D HN 0.251 nan 8.370 nan 0.000 0.511 672 P HA 0.166 nan 4.420 nan 0.000 0.285 672 P C -0.376 176.978 177.300 0.089 0.000 1.285 672 P CA -0.655 62.503 63.100 0.096 0.000 0.854 672 P CB 1.734 33.480 31.700 0.077 0.000 1.180 673 D N 1.619 122.057 120.400 0.062 0.000 2.390 673 D HA 0.036 4.677 4.640 0.000 0.000 0.249 673 D C -1.079 175.253 176.300 0.053 0.000 1.144 673 D CA -1.879 52.151 54.000 0.050 0.000 0.880 673 D CB 0.679 41.498 40.800 0.030 0.000 1.182 673 D HN 0.179 nan 8.370 nan 0.000 0.451 674 P HA -0.139 nan 4.420 nan 0.000 0.224 674 P C 0.536 177.863 177.300 0.045 0.000 1.142 674 P CA 0.770 63.901 63.100 0.051 0.000 0.778 674 P CB 0.255 31.978 31.700 0.040 0.000 0.764 675 A N -1.321 121.521 122.820 0.037 0.000 2.303 675 A HA 0.183 4.503 4.320 0.000 0.000 0.217 675 A C 0.880 178.484 177.584 0.033 0.000 1.205 675 A CA -0.212 51.844 52.037 0.030 0.000 0.875 675 A CB -0.518 18.493 19.000 0.019 0.000 0.910 675 A HN 0.148 nan 8.150 nan 0.000 0.501 676 L N 1.734 122.979 121.223 0.038 0.000 2.410 676 L HA 0.349 4.689 4.340 0.000 0.000 0.273 676 L C -2.370 174.532 176.870 0.055 0.000 1.152 676 L CA -1.762 53.095 54.840 0.029 0.000 0.855 676 L CB 0.149 42.215 42.059 0.013 0.000 1.129 676 L HN 0.009 nan 8.230 nan 0.000 0.463 677 P HA -0.107 nan 4.420 nan 0.000 0.267 677 P C 0.313 177.681 177.300 0.114 0.000 1.200 677 P CA 0.099 63.245 63.100 0.076 0.000 0.772 677 P CB 0.290 32.013 31.700 0.037 0.000 0.855 678 W N 4.096 125.384 121.300 -0.019 0.000 2.342 678 W HA -0.200 4.460 4.660 0.000 0.000 0.297 678 W C 1.552 178.061 176.519 -0.016 0.000 1.213 678 W CA 1.272 58.606 57.345 -0.018 0.000 1.251 678 W CB -0.114 29.331 29.460 -0.024 0.000 1.136 678 W HN 0.388 nan 8.180 nan 0.000 0.526 679 K N 0.503 120.858 120.400 -0.075 0.000 2.211 679 K HA -0.225 4.095 4.320 0.000 0.000 0.204 679 K C 2.102 178.556 176.600 -0.243 0.000 1.047 679 K CA 1.206 57.384 56.287 -0.181 0.000 0.935 679 K CB -0.110 32.360 32.500 -0.049 0.000 0.728 679 K HN -0.037 nan 8.250 nan 0.000 0.452 680 R N 0.186 120.566 120.500 -0.200 0.000 2.073 680 R HA -0.132 4.208 4.340 0.000 0.000 0.234 680 R C 2.191 178.322 176.300 -0.282 0.000 1.134 680 R CA 1.416 57.396 56.100 -0.200 0.000 0.952 680 R CB -0.680 29.535 30.300 -0.140 0.000 0.850 680 R HN 0.304 nan 8.270 nan 0.000 0.433 681 M N 0.937 120.301 119.600 -0.394 0.000 2.159 681 M HA -0.069 4.411 4.480 0.000 0.000 0.263 681 M C 1.971 177.973 176.300 -0.498 0.000 1.063 681 M CA 1.523 56.543 55.300 -0.467 0.000 1.110 681 M CB -0.390 31.794 32.600 -0.693 0.000 1.374 681 M HN 0.040 nan 8.290 nan 0.000 0.411 682 L N -0.686 120.150 121.223 -0.646 0.000 2.027 682 L HA -0.199 4.141 4.340 0.000 0.000 0.206 682 L C 2.277 179.026 176.870 -0.201 0.000 1.074 682 L CA 1.545 56.139 54.840 -0.409 0.000 0.745 682 L CB -0.998 40.834 42.059 -0.378 0.000 0.898 682 L HN 0.360 nan 8.230 nan 0.000 0.433 683 E N 0.379 120.466 120.200 -0.188 0.000 2.077 683 E HA -0.200 4.150 4.350 0.000 0.000 0.193 683 E C 2.313 178.879 176.600 -0.058 0.000 0.989 683 E CA 1.147 57.483 56.400 -0.105 0.000 0.800 683 E CB -0.172 29.461 29.700 -0.112 0.000 0.746 683 E HN 0.492 nan 8.360 nan 0.000 0.452 684 A N 0.969 123.728 122.820 -0.101 0.000 1.930 684 A HA -0.156 4.164 4.320 0.000 0.000 0.217 684 A C 2.357 180.056 177.584 0.191 0.000 1.175 684 A CA 1.748 53.798 52.037 0.022 0.000 0.627 684 A CB -0.749 18.154 19.000 -0.162 0.000 0.815 684 A HN 0.164 nan 8.150 nan 0.000 0.443 685 T N -0.063 114.521 114.554 0.050 0.000 2.777 685 T HA -0.133 4.217 4.350 0.000 0.000 0.266 685 T C 2.084 176.819 174.700 0.059 0.000 1.040 685 T CA 1.421 63.556 62.100 0.059 0.000 1.141 685 T CB -0.213 68.659 68.868 0.008 0.000 0.868 685 T HN 0.453 nan 8.240 nan 0.000 0.444 686 Q N 0.783 120.604 119.800 0.035 0.000 2.050 686 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 686 Q C 2.519 178.551 176.000 0.053 0.000 0.980 686 Q CA 1.124 56.947 55.803 0.035 0.000 0.840 686 Q CB -0.635 28.113 28.738 0.017 0.000 0.898 686 Q HN 0.491 nan 8.270 nan 0.000 0.424 687 L N 0.424 121.702 121.223 0.092 0.000 2.083 687 L HA -0.173 4.167 4.340 0.000 0.000 0.209 687 L C 2.502 179.416 176.870 0.073 0.000 1.083 687 L CA 0.976 55.884 54.840 0.113 0.000 0.752 687 L CB -0.392 41.800 42.059 0.221 0.000 0.899 687 L HN 0.099 nan 8.230 nan 0.000 0.433 688 S N 0.045 115.792 115.700 0.080 0.000 2.368 688 S HA -0.134 4.336 4.470 0.000 0.000 0.225 688 S C 1.964 176.560 174.600 -0.006 0.000 1.030 688 S CA 1.199 59.390 58.200 -0.015 0.000 0.999 688 S CB -0.297 62.909 63.200 0.010 0.000 0.844 688 S HN 0.290 nan 8.310 nan 0.000 0.459 689 L N 1.012 122.243 121.223 0.013 0.000 2.141 689 L HA -0.104 4.236 4.340 0.000 0.000 0.209 689 L C 2.624 179.491 176.870 -0.005 0.000 1.094 689 L CA 1.072 55.911 54.840 -0.002 0.000 0.763 689 L CB -0.999 41.061 42.059 0.001 0.000 0.908 689 L HN 0.298 nan 8.230 nan 0.000 0.437 690 T N 0.172 114.731 114.554 0.008 0.000 2.746 690 T HA -0.191 4.159 4.350 0.000 0.000 0.267 690 T C 1.801 176.504 174.700 0.005 0.000 1.039 690 T CA 1.341 63.446 62.100 0.009 0.000 1.142 690 T CB -0.210 68.670 68.868 0.020 0.000 0.866 690 T HN 0.141 nan 8.240 nan 0.000 0.444 691 L N 1.008 122.232 121.223 0.001 0.000 2.056 691 L HA 0.086 4.426 4.340 0.000 0.000 0.207 691 L C 2.097 178.959 176.870 -0.013 0.000 1.078 691 L CA 1.559 56.397 54.840 -0.004 0.000 0.749 691 L CB -0.747 41.303 42.059 -0.016 0.000 0.901 691 L HN 0.236 nan 8.230 nan 0.000 0.433 692 L N -0.538 120.680 121.223 -0.009 0.000 2.083 692 L HA -0.203 4.137 4.340 0.000 0.000 0.209 692 L C 2.207 179.076 176.870 -0.002 0.000 1.083 692 L CA 1.187 56.030 54.840 0.006 0.000 0.752 692 L CB -0.863 41.195 42.059 -0.001 0.000 0.899 692 L HN 0.299 nan 8.230 nan 0.000 0.433 693 D N 0.059 120.452 120.400 -0.013 0.000 2.117 693 D HA -0.171 4.469 4.640 0.000 0.000 0.198 693 D C 2.090 178.386 176.300 -0.007 0.000 0.982 693 D CA 1.080 55.071 54.000 -0.015 0.000 0.828 693 D CB -0.040 40.752 40.800 -0.014 0.000 0.967 693 D HN 0.395 nan 8.370 nan 0.000 0.464 694 E N 0.180 120.378 120.200 -0.004 0.000 2.110 694 E HA -0.090 4.260 4.350 0.000 0.000 0.193 694 E C 2.178 178.775 176.600 -0.005 0.000 0.988 694 E CA 0.472 56.870 56.400 -0.004 0.000 0.804 694 E CB -0.034 29.665 29.700 -0.003 0.000 0.745 694 E HN 0.271 nan 8.360 nan 0.000 0.458 695 L N -0.634 120.589 121.223 0.001 0.000 2.395 695 L HA 0.054 4.394 4.340 0.000 0.000 0.218 695 L C 1.343 178.232 176.870 0.031 0.000 1.130 695 L CA 0.504 55.358 54.840 0.024 0.000 0.826 695 L CB -0.182 41.916 42.059 0.065 0.000 0.941 695 L HN 0.315 nan 8.230 nan 0.000 0.451 696 G N 0.852 109.660 108.800 0.014 0.000 2.171 696 G HA2 -0.249 3.711 3.960 0.000 0.000 0.238 696 G HA3 -0.249 3.711 3.960 0.000 0.000 0.238 696 G C -0.170 174.732 174.900 0.003 0.000 1.039 696 G CA -0.280 44.822 45.100 0.003 0.000 0.759 696 G HN 0.206 nan 8.290 nan 0.000 0.501 697 L N -0.308 120.922 121.223 0.011 0.000 2.333 697 L HA 0.643 4.983 4.340 0.000 0.000 0.280 697 L C 0.646 177.478 176.870 -0.064 0.000 1.004 697 L CA -1.318 53.523 54.840 0.002 0.000 0.820 697 L CB 1.721 43.832 42.059 0.087 0.000 1.247 697 L HN 0.174 nan 8.230 nan 0.000 0.416 698 R N 2.746 123.179 120.500 -0.111 0.000 2.340 698 R HA 0.669 5.009 4.340 0.000 0.000 0.300 698 R C -0.749 175.358 176.300 -0.322 0.000 1.069 698 R CA 0.080 56.044 56.100 -0.227 0.000 0.984 698 R CB 1.137 31.309 30.300 -0.213 0.000 1.003 698 R HN 0.702 nan 8.270 nan 0.000 0.459 699 A N 4.053 126.597 122.820 -0.460 0.000 2.413 699 A HA 0.726 5.046 4.320 0.000 0.000 0.307 699 A C -1.514 175.633 177.584 -0.728 0.000 1.087 699 A CA -0.664 51.122 52.037 -0.419 0.000 0.750 699 A CB 0.943 19.813 19.000 -0.218 0.000 1.296 699 A HN 0.624 nan 8.150 nan 0.000 0.423 700 F N 0.945 120.715 119.950 -0.300 0.000 2.477 700 F HA 0.500 5.027 4.527 -0.000 0.000 0.335 700 F C -0.047 175.674 175.800 -0.131 0.000 1.130 700 F CA -0.303 57.428 58.000 -0.448 0.000 0.948 700 F CB 1.754 40.029 39.000 -1.209 0.000 1.154 700 F HN 0.382 nan 8.300 nan 0.000 0.439 701 L N 4.701 126.118 121.223 0.323 0.000 2.357 701 L HA 0.597 4.937 4.340 0.000 0.000 0.273 701 L C -0.504 176.710 176.870 0.573 0.000 1.080 701 L CA -0.577 54.501 54.840 0.395 0.000 0.803 701 L CB 1.675 43.879 42.059 0.242 0.000 1.174 701 L HN 0.680 nan 8.230 nan 0.000 0.443 702 K N 0.245 120.881 120.400 0.393 0.000 2.546 702 K HA 0.472 4.792 4.320 0.000 0.000 0.264 702 K C -0.921 175.745 176.600 0.111 0.000 0.937 702 K CA -0.854 55.544 56.287 0.185 0.000 0.833 702 K CB 1.570 34.122 32.500 0.086 0.000 1.378 702 K HN 0.509 nan 8.250 nan 0.000 0.432 703 T N -0.967 113.628 114.554 0.068 0.000 2.898 703 T HA 0.074 4.424 4.350 0.000 0.000 0.301 703 T C 1.186 175.822 174.700 -0.107 0.000 1.049 703 T CA 0.009 62.147 62.100 0.063 0.000 1.095 703 T CB 1.177 70.140 68.868 0.159 0.000 0.976 703 T HN 0.732 nan 8.240 nan 0.000 0.539 704 S N 0.472 116.031 115.700 -0.235 0.000 2.478 704 S HA 0.321 4.791 4.470 0.000 0.000 0.222 704 S C 1.971 176.496 174.600 -0.125 0.000 1.008 704 S CA 0.400 58.352 58.200 -0.414 0.000 0.928 704 S CB -0.784 62.078 63.200 -0.565 0.000 0.781 704 S HN 2.025 nan 8.310 nan 0.000 0.518 705 G N 0.059 108.826 108.800 -0.056 0.000 2.195 705 G HA2 -0.132 3.828 3.960 0.000 0.000 0.246 705 G HA3 -0.132 3.828 3.960 0.000 0.000 0.246 705 G C 0.630 175.522 174.900 -0.014 0.000 0.984 705 G CA 0.162 45.254 45.100 -0.013 0.000 0.633 705 G HN 1.028 nan 8.290 nan 0.000 0.525 706 G N -0.223 108.569 108.800 -0.013 0.000 2.754 706 G HA2 0.517 4.477 3.960 0.000 0.000 0.210 706 G HA3 0.517 4.477 3.960 0.000 0.000 0.210 706 G C 0.941 175.852 174.900 0.018 0.000 2.092 706 G CA 0.778 45.885 45.100 0.012 0.000 0.766 706 G HN 0.439 nan 8.290 nan 0.000 0.745 707 K N -0.394 120.044 120.400 0.064 0.000 2.440 707 K HA 0.361 4.681 4.320 0.000 0.000 0.207 707 K C 0.688 177.422 176.600 0.224 0.000 1.112 707 K CA 0.244 56.603 56.287 0.119 0.000 1.036 707 K CB 1.809 34.376 32.500 0.112 0.000 0.935 707 K HN 0.399 nan 8.250 nan 0.000 0.564 708 G N 0.366 109.267 108.800 0.169 0.000 3.135 708 G HA2 0.589 4.549 3.960 0.000 0.000 0.278 708 G HA3 0.589 4.549 3.960 0.000 0.000 0.278 708 G C -1.186 173.786 174.900 0.120 0.000 1.302 708 G CA -0.604 44.608 45.100 0.187 0.000 0.880 708 G HN -0.182 nan 8.290 nan 0.000 0.574 709 M N 0.383 120.051 119.600 0.113 0.000 2.528 709 M HA 0.446 4.926 4.480 0.000 0.000 0.321 709 M C -1.118 175.300 176.300 0.196 0.000 1.153 709 M CA -0.527 54.834 55.300 0.102 0.000 0.951 709 M CB 1.643 34.317 32.600 0.124 0.000 1.705 709 M HN 0.596 nan 8.290 nan 0.000 0.451 710 H N 1.718 120.874 119.070 0.143 0.000 2.489 710 H HA 0.622 5.178 4.556 -0.000 0.000 0.343 710 H C -1.039 174.376 175.328 0.144 0.000 1.086 710 H CA -0.749 55.379 56.048 0.133 0.000 1.198 710 H CB 2.298 32.146 29.762 0.143 0.000 1.490 710 H HN 0.448 nan 8.280 nan 0.000 0.504 711 L N 4.494 125.844 121.223 0.212 0.000 2.298 711 L HA 0.269 4.609 4.340 0.000 0.000 0.284 711 L C -1.185 175.692 176.870 0.012 0.000 1.013 711 L CA -0.875 54.026 54.840 0.102 0.000 0.824 711 L CB 1.144 43.236 42.059 0.055 0.000 1.221 711 L HN 0.320 nan 8.230 nan 0.000 0.418 712 L N 4.998 126.204 121.223 -0.028 0.000 2.296 712 L HA 0.477 4.817 4.340 0.000 0.000 0.286 712 L C -0.311 176.454 176.870 -0.175 0.000 1.023 712 L CA -0.267 54.512 54.840 -0.100 0.000 0.812 712 L CB 1.858 43.868 42.059 -0.082 0.000 1.223 712 L HN 0.176 nan 8.230 nan 0.000 0.421 713 V N 5.657 125.311 119.914 -0.434 0.000 2.326 713 V HA 0.412 4.532 4.120 0.000 0.000 0.281 713 V C -2.187 173.670 176.094 -0.395 0.000 1.015 713 V CA -1.742 60.247 62.300 -0.518 0.000 0.823 713 V CB 1.458 32.653 31.823 -1.046 0.000 1.009 713 V HN 0.577 nan 8.190 nan 0.000 0.436 714 P HA 0.347 nan 4.420 nan 0.000 0.269 714 P C -0.810 176.399 177.300 -0.150 0.000 1.215 714 P CA 0.047 62.974 63.100 -0.289 0.000 0.780 714 P CB 0.644 32.024 31.700 -0.533 0.000 0.898 715 L N 0.988 122.160 121.223 -0.086 0.000 2.513 715 L HA 0.317 4.657 4.340 0.000 0.000 0.261 715 L C 0.180 177.031 176.870 -0.033 0.000 0.945 715 L CA -0.825 54.009 54.840 -0.010 0.000 0.848 715 L CB 2.239 44.353 42.059 0.093 0.000 1.334 715 L HN 0.301 nan 8.230 nan 0.000 0.407 716 E N 1.740 121.913 120.200 -0.044 0.000 2.398 716 E HA 0.111 4.461 4.350 0.000 0.000 0.263 716 E C -0.356 176.164 176.600 -0.135 0.000 1.046 716 E CA -0.271 56.075 56.400 -0.090 0.000 0.908 716 E CB 0.663 30.300 29.700 -0.105 0.000 0.963 716 E HN 0.333 nan 8.360 nan 0.000 0.431 717 R N 2.940 123.361 120.500 -0.132 0.000 3.247 717 R HA 0.079 4.419 4.340 0.000 0.000 0.212 717 R C 0.417 176.585 176.300 -0.221 0.000 1.604 717 R CA 0.297 56.306 56.100 -0.151 0.000 1.279 717 R CB -0.022 30.221 30.300 -0.094 0.000 1.277 717 R HN 0.358 nan 8.270 nan 0.000 0.669 718 R N -0.140 120.112 120.500 -0.414 0.000 2.541 718 R HA 0.172 4.512 4.340 0.000 0.000 0.332 718 R C -0.070 175.885 176.300 -0.575 0.000 0.951 718 R CA -0.194 55.605 56.100 -0.502 0.000 1.136 718 R CB 0.724 30.669 30.300 -0.593 0.000 1.449 718 R HN 0.368 nan 8.270 nan 0.000 0.531 719 H N -0.533 118.472 119.070 -0.108 0.000 2.731 719 H HA 0.464 5.020 4.556 0.000 0.000 0.368 719 H C 0.231 175.484 175.328 -0.125 0.000 1.168 719 H CA -0.912 55.071 56.048 -0.109 0.000 1.181 719 H CB 1.729 31.412 29.762 -0.132 0.000 1.743 719 H HN 0.112 nan 8.280 nan 0.000 0.547 720 G N -0.560 108.274 108.800 0.056 0.000 2.557 720 G HA2 0.150 4.110 3.960 0.000 0.000 0.292 720 G HA3 0.150 4.110 3.960 0.000 0.000 0.292 720 G C 0.092 175.000 174.900 0.014 0.000 1.237 720 G CA -0.728 44.393 45.100 0.034 0.000 0.978 720 G HN 0.671 nan 8.290 nan 0.000 0.498 721 W N -0.741 120.606 121.300 0.079 0.000 2.354 721 W HA -0.012 4.648 4.660 0.000 0.000 0.315 721 W C 2.314 178.866 176.519 0.054 0.000 1.206 721 W CA 1.294 58.681 57.345 0.070 0.000 1.290 721 W CB 0.057 29.549 29.460 0.053 0.000 1.152 721 W HN 0.431 nan 8.180 nan 0.000 0.489 722 D N -0.138 120.428 120.400 0.277 0.000 2.149 722 D HA -0.216 4.424 4.640 0.000 0.000 0.198 722 D C 1.792 178.154 176.300 0.103 0.000 0.990 722 D CA 1.633 55.733 54.000 0.167 0.000 0.839 722 D CB -0.619 40.255 40.800 0.123 0.000 0.948 722 D HN 0.362 nan 8.370 nan 0.000 0.460 723 E N 0.539 120.786 120.200 0.078 0.000 2.058 723 E HA -0.150 4.200 4.350 0.000 0.000 0.194 723 E C 2.122 178.708 176.600 -0.023 0.000 0.997 723 E CA 0.878 57.289 56.400 0.018 0.000 0.801 723 E CB 0.198 29.907 29.700 0.014 0.000 0.746 723 E HN 0.013 nan 8.360 nan 0.000 0.450 724 V N 1.261 121.166 119.914 -0.015 0.000 2.358 724 V HA -0.221 3.899 4.120 0.000 0.000 0.246 724 V C 2.486 178.583 176.094 0.005 0.000 1.047 724 V CA 1.990 64.266 62.300 -0.041 0.000 1.035 724 V CB -0.492 31.324 31.823 -0.012 0.000 0.658 724 V HN 0.260 nan 8.190 nan 0.000 0.452 725 K N 0.018 120.470 120.400 0.087 0.000 2.057 725 K HA -0.224 4.096 4.320 0.000 0.000 0.207 725 K C 1.835 178.443 176.600 0.014 0.000 1.049 725 K CA 1.867 58.220 56.287 0.111 0.000 0.931 725 K CB -0.211 32.399 32.500 0.183 0.000 0.714 725 K HN 0.460 nan 8.250 nan 0.000 0.440 726 D N 0.090 120.490 120.400 -0.001 0.000 2.144 726 D HA -0.174 4.466 4.640 0.000 0.000 0.199 726 D C 1.689 177.911 176.300 -0.130 0.000 0.984 726 D CA 0.908 54.870 54.000 -0.064 0.000 0.834 726 D CB -0.244 40.542 40.800 -0.023 0.000 0.955 726 D HN 0.201 nan 8.370 nan 0.000 0.465 727 F N 1.896 121.683 119.950 -0.272 0.000 2.134 727 F HA -0.103 4.424 4.527 0.000 0.000 0.299 727 F C 2.277 177.794 175.800 -0.471 0.000 1.097 727 F CA 1.365 59.149 58.000 -0.361 0.000 1.264 727 F CB -0.285 38.464 39.000 -0.418 0.000 1.001 727 F HN -0.078 nan 8.300 nan 0.000 0.479 728 A N -0.215 122.293 122.820 -0.521 0.000 1.933 728 A HA -0.263 4.057 4.320 0.000 0.000 0.218 728 A C 2.240 179.553 177.584 -0.452 0.000 1.175 728 A CA 1.751 53.435 52.037 -0.588 0.000 0.628 728 A CB -1.032 17.789 19.000 -0.299 0.000 0.814 728 A HN 0.612 nan 8.150 nan 0.000 0.444 729 Q N -0.558 118.926 119.800 -0.527 0.000 2.119 729 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 729 Q C 2.098 177.752 176.000 -0.577 0.000 0.972 729 Q CA 1.387 56.630 55.803 -0.933 0.000 0.847 729 Q CB -0.336 27.792 28.738 -1.016 0.000 0.903 729 Q HN 0.592 nan 8.270 nan 0.000 0.433 730 A N 0.719 123.259 122.820 -0.466 0.000 1.972 730 A HA -0.140 4.180 4.320 0.000 0.000 0.219 730 A C 1.945 179.306 177.584 -0.371 0.000 1.169 730 A CA 1.124 52.936 52.037 -0.375 0.000 0.635 730 A CB -0.530 18.244 19.000 -0.378 0.000 0.810 730 A HN 0.487 nan 8.150 nan 0.000 0.446 731 I N -1.035 119.240 120.570 -0.491 0.000 2.202 731 I HA -0.190 3.980 4.170 0.000 0.000 0.242 731 I C 2.842 178.811 176.117 -0.247 0.000 1.091 731 I CA 1.446 62.514 61.300 -0.386 0.000 1.368 731 I CB -0.311 37.431 38.000 -0.430 0.000 1.058 731 I HN 0.421 nan 8.210 nan 0.000 0.410 732 S N 0.435 115.987 115.700 -0.246 0.000 2.359 732 S HA -0.257 4.213 4.470 0.000 0.000 0.224 732 S C 2.011 176.543 174.600 -0.113 0.000 1.035 732 S CA 1.642 59.748 58.200 -0.157 0.000 1.018 732 S CB -0.181 62.993 63.200 -0.044 0.000 0.876 732 S HN 0.440 nan 8.310 nan 0.000 0.448 733 Q N -0.991 118.731 119.800 -0.131 0.000 2.167 733 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 733 Q C 2.059 178.027 176.000 -0.054 0.000 0.970 733 Q CA 1.605 57.366 55.803 -0.071 0.000 0.855 733 Q CB -0.283 28.398 28.738 -0.095 0.000 0.911 733 Q HN 0.758 nan 8.270 nan 0.000 0.438 734 H N 0.749 119.716 119.070 -0.171 0.000 2.326 734 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 734 H C 1.798 177.038 175.328 -0.146 0.000 1.081 734 H CA 1.415 57.371 56.048 -0.152 0.000 1.334 734 H CB -0.051 29.599 29.762 -0.186 0.000 1.385 734 H HN 0.099 nan 8.280 nan 0.000 0.504 735 L N -0.449 120.653 121.223 -0.201 0.000 2.046 735 L HA -0.129 4.211 4.340 0.000 0.000 0.208 735 L C 2.782 179.566 176.870 -0.144 0.000 1.077 735 L CA 1.054 55.681 54.840 -0.355 0.000 0.747 735 L CB -0.583 40.989 42.059 -0.812 0.000 0.896 735 L HN 0.413 nan 8.230 nan 0.000 0.432 736 A N -0.017 122.774 122.820 -0.048 0.000 1.930 736 A HA -0.223 4.097 4.320 0.000 0.000 0.217 736 A C 2.406 180.008 177.584 0.029 0.000 1.175 736 A CA 1.639 53.731 52.037 0.091 0.000 0.627 736 A CB -0.507 18.557 19.000 0.106 0.000 0.815 736 A HN 0.361 nan 8.150 nan 0.000 0.443 737 R N -0.396 120.074 120.500 -0.051 0.000 2.092 737 R HA 0.038 4.378 4.340 0.000 0.000 0.231 737 R C 1.780 178.025 176.300 -0.091 0.000 1.119 737 R CA 1.302 57.360 56.100 -0.070 0.000 0.970 737 R CB -0.308 29.933 30.300 -0.098 0.000 0.864 737 R HN 0.493 nan 8.270 nan 0.000 0.440 738 L N -0.348 120.781 121.223 -0.157 0.000 2.179 738 L HA 0.076 4.416 4.340 0.000 0.000 0.208 738 L C 0.956 177.813 176.870 -0.021 0.000 1.096 738 L CA 0.813 55.576 54.840 -0.128 0.000 0.779 738 L CB 0.154 42.080 42.059 -0.222 0.000 0.922 738 L HN 0.221 nan 8.230 nan 0.000 0.443 739 M N 0.174 119.808 119.600 0.057 0.000 2.693 739 M HA 0.201 4.681 4.480 0.000 0.000 0.224 739 M C -1.827 174.553 176.300 0.133 0.000 1.149 739 M CA -1.164 54.207 55.300 0.119 0.000 0.622 739 M CB 1.517 34.257 32.600 0.233 0.000 1.443 739 M HN -0.226 nan 8.290 nan 0.000 0.431 740 P HA -0.224 nan 4.420 nan 0.000 0.219 740 P C 0.913 178.232 177.300 0.032 0.000 1.146 740 P CA 1.596 64.734 63.100 0.063 0.000 0.808 740 P CB 0.010 31.730 31.700 0.033 0.000 0.779 741 E N 0.822 121.023 120.200 0.002 0.000 2.347 741 E HA -0.141 4.209 4.350 0.000 0.000 0.196 741 E C 1.825 178.374 176.600 -0.084 0.000 1.008 741 E CA 0.856 57.238 56.400 -0.031 0.000 0.852 741 E CB -0.466 29.214 29.700 -0.033 0.000 0.783 741 E HN 0.301 nan 8.360 nan 0.000 0.505 742 R N -1.144 119.273 120.500 -0.139 0.000 2.191 742 R HA 0.266 4.606 4.340 0.000 0.000 0.196 742 R C 0.097 176.087 176.300 -0.518 0.000 0.991 742 R CA 0.193 56.062 56.100 -0.386 0.000 1.075 742 R CB 0.443 30.387 30.300 -0.594 0.000 1.040 742 R HN 0.019 nan 8.270 nan 0.000 0.526 743 F N -0.544 119.417 119.950 0.017 0.000 2.538 743 F HA 0.467 4.994 4.527 0.000 0.000 0.325 743 F C 0.138 175.981 175.800 0.070 0.000 1.066 743 F CA -0.908 57.118 58.000 0.043 0.000 0.946 743 F CB 2.048 41.062 39.000 0.024 0.000 1.199 743 F HN -0.283 nan 8.300 nan 0.000 0.473 744 S N 0.134 116.052 115.700 0.363 0.000 2.541 744 S HA 0.763 5.233 4.470 0.000 0.000 0.280 744 S C -0.216 174.637 174.600 0.422 0.000 1.112 744 S CA -0.131 58.248 58.200 0.298 0.000 0.925 744 S CB 1.620 64.964 63.200 0.240 0.000 1.067 744 S HN 0.814 nan 8.310 nan 0.000 0.479 745 A N 3.296 126.317 122.820 0.335 0.000 2.470 745 A HA 0.551 4.871 4.320 0.000 0.000 0.251 745 A C -0.289 177.594 177.584 0.498 0.000 1.245 745 A CA -0.062 52.230 52.037 0.424 0.000 0.932 745 A CB 0.159 19.278 19.000 0.199 0.000 1.037 745 A HN 0.651 nan 8.150 nan 0.000 0.522 746 V N 1.928 121.981 119.914 0.231 0.000 2.417 746 V HA 0.388 4.508 4.120 0.000 0.000 0.291 746 V C 0.717 176.428 176.094 -0.639 0.000 1.024 746 V CA -0.415 61.855 62.300 -0.051 0.000 0.861 746 V CB 1.385 33.183 31.823 -0.042 0.000 0.985 746 V HN 0.530 nan 8.190 nan 0.000 0.436 747 S N 3.334 118.559 115.700 -0.791 0.000 2.589 747 S HA 0.653 5.123 4.470 0.000 0.000 0.265 747 S C 0.416 174.675 174.600 -0.568 0.000 1.342 747 S CA 0.249 57.781 58.200 -1.113 0.000 1.005 747 S CB 1.041 63.929 63.200 -0.519 0.000 0.909 747 S HN 2.436 nan 8.310 nan 0.000 0.555 748 G N 1.658 110.198 108.800 -0.434 0.000 3.209 748 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 748 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 748 G C -1.630 173.171 174.900 -0.166 0.000 1.065 748 G CA -0.387 44.582 45.100 -0.218 0.000 0.812 748 G HN 0.545 nan 8.290 nan 0.000 0.573 749 P HA -0.146 nan 4.420 nan 0.000 0.219 749 P C 1.485 178.761 177.300 -0.040 0.000 1.146 749 P CA 0.967 64.043 63.100 -0.040 0.000 0.808 749 P CB 0.124 31.815 31.700 -0.015 0.000 0.779 750 R N -0.378 120.090 120.500 -0.053 0.000 2.316 750 R HA 0.018 4.358 4.340 0.000 0.000 0.202 750 R C 0.694 176.966 176.300 -0.046 0.000 1.029 750 R CA 0.729 56.804 56.100 -0.041 0.000 1.018 750 R CB -0.527 29.749 30.300 -0.040 0.000 0.888 750 R HN 0.319 nan 8.270 nan 0.000 0.471 751 N N 0.110 118.767 118.700 -0.072 0.000 2.204 751 N HA 0.037 4.777 4.740 0.000 0.000 0.219 751 N C 0.002 175.490 175.510 -0.036 0.000 1.151 751 N CA -0.117 52.892 53.050 -0.068 0.000 0.867 751 N CB 0.749 39.165 38.487 -0.119 0.000 1.043 751 N HN 0.159 nan 8.380 nan 0.000 0.516 752 R N -1.094 119.397 120.500 -0.016 0.000 2.582 752 R HA 0.274 4.614 4.340 0.000 0.000 0.453 752 R C -1.077 175.238 176.300 0.024 0.000 0.969 752 R CA -0.371 55.748 56.100 0.032 0.000 1.113 752 R CB -0.389 29.959 30.300 0.082 0.000 1.507 752 R HN -0.179 nan 8.270 nan 0.000 0.587 753 V N 1.965 121.884 119.914 0.008 0.000 2.493 753 V HA 0.208 4.328 4.120 0.000 0.000 0.292 753 V C 1.500 177.596 176.094 0.003 0.000 1.016 753 V CA 1.483 63.786 62.300 0.005 0.000 1.097 753 V CB 0.589 32.412 31.823 -0.001 0.000 0.947 753 V HN 0.823 nan 8.190 nan 0.000 0.479 754 G N 3.848 112.649 108.800 0.003 0.000 2.155 754 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 754 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 754 G C 0.137 175.025 174.900 -0.021 0.000 0.983 754 G CA 0.790 45.886 45.100 -0.008 0.000 0.676 754 G HN 0.900 nan 8.290 nan 0.000 0.528 755 K N -1.496 118.898 120.400 -0.010 0.000 2.234 755 K HA 0.857 5.177 4.320 0.000 0.000 0.263 755 K C -0.814 175.787 176.600 0.002 0.000 1.006 755 K CA -1.341 54.926 56.287 -0.032 0.000 0.854 755 K CB 1.330 33.818 32.500 -0.020 0.000 1.497 755 K HN 0.159 nan 8.250 nan 0.000 0.417 756 I N 1.197 121.765 120.570 -0.003 0.000 2.465 756 I HA 0.342 4.512 4.170 0.000 0.000 0.291 756 I C -1.287 174.988 176.117 0.265 0.000 1.014 756 I CA -0.974 60.380 61.300 0.090 0.000 1.093 756 I CB 1.773 39.772 38.000 -0.002 0.000 1.267 756 I HN 0.488 nan 8.210 nan 0.000 0.431 757 F N 7.469 127.494 119.950 0.124 0.000 2.405 757 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 757 F C -0.356 175.550 175.800 0.176 0.000 1.121 757 F CA -0.833 57.254 58.000 0.145 0.000 1.112 757 F CB 1.094 40.148 39.000 0.090 0.000 1.126 757 F HN 0.064 nan 8.300 nan 0.000 0.481 758 V N 6.557 126.318 119.914 -0.255 0.000 2.313 758 V HA 0.053 4.173 4.120 0.000 0.000 0.252 758 V C 0.047 175.637 176.094 -0.841 0.000 1.112 758 V CA -0.488 61.611 62.300 -0.334 0.000 0.984 758 V CB 0.051 31.797 31.823 -0.129 0.000 1.157 758 V HN 0.628 nan 8.190 nan 0.000 0.493 759 D N 4.102 123.891 120.400 -1.018 0.000 2.371 759 D HA 0.028 4.668 4.640 0.000 0.000 0.256 759 D C 0.445 176.549 176.300 -0.327 0.000 1.193 759 D CA -0.012 53.411 54.000 -0.962 0.000 0.881 759 D CB 0.955 41.487 40.800 -0.447 0.000 1.143 759 D HN 0.677 nan 8.370 nan 0.000 0.473 760 Y N 2.024 122.216 120.300 -0.181 0.000 2.481 760 Y HA 0.292 4.842 4.550 0.000 0.000 0.247 760 Y C 1.488 177.402 175.900 0.024 0.000 1.151 760 Y CA -0.391 57.679 58.100 -0.051 0.000 1.238 760 Y CB -0.273 38.148 38.460 -0.066 0.000 1.179 760 Y HN 0.230 nan 8.280 nan 0.000 0.524 761 L N 0.473 121.438 121.223 -0.430 0.000 2.275 761 L HA -0.055 4.285 4.340 0.000 0.000 0.215 761 L C 1.867 178.696 176.870 -0.068 0.000 1.119 761 L CA 1.138 55.830 54.840 -0.245 0.000 0.790 761 L CB -0.371 41.549 42.059 -0.231 0.000 0.919 761 L HN 0.212 nan 8.230 nan 0.000 0.443 762 R N 0.236 120.716 120.500 -0.033 0.000 2.339 762 R HA 0.009 4.349 4.340 0.000 0.000 0.199 762 R C 0.183 176.530 176.300 0.078 0.000 1.018 762 R CA 0.142 56.244 56.100 0.003 0.000 1.036 762 R CB -0.264 30.036 30.300 -0.000 0.000 0.899 762 R HN 0.351 nan 8.270 nan 0.000 0.473 763 N N 1.394 120.176 118.700 0.137 0.000 3.324 763 N HA 0.036 4.776 4.740 0.000 0.000 0.302 763 N C -0.826 174.869 175.510 0.308 0.000 1.360 763 N CA 0.141 53.349 53.050 0.263 0.000 1.190 763 N CB 1.049 39.703 38.487 0.279 0.000 1.462 763 N HN 0.128 nan 8.380 nan 0.000 0.532 764 S N -0.944 114.848 115.700 0.154 0.000 2.588 764 S HA 0.413 4.883 4.470 0.000 0.000 0.275 764 S C -0.242 173.907 174.600 -0.752 0.000 1.130 764 S CA -1.053 57.109 58.200 -0.064 0.000 0.855 764 S CB 2.475 65.606 63.200 -0.116 0.000 1.116 764 S HN 0.288 nan 8.310 nan 0.000 0.472 765 R N 0.111 119.719 120.500 -1.487 0.000 2.538 765 R HA 0.392 4.732 4.340 0.000 0.000 0.282 765 R C 1.491 176.997 176.300 -1.323 0.000 1.009 765 R CA 1.837 56.709 56.100 -2.048 0.000 1.063 765 R CB -0.478 28.793 30.300 -1.714 0.000 0.945 765 R HN 1.508 nan 8.270 nan 0.000 0.414 766 G N 1.982 109.625 108.800 -1.929 0.000 2.268 766 G HA2 -0.313 3.647 3.960 0.000 0.000 0.240 766 G HA3 -0.313 3.647 3.960 0.000 0.000 0.240 766 G C 0.111 174.438 174.900 -0.955 0.000 1.010 766 G CA 0.053 44.244 45.100 -1.515 0.000 0.618 766 G HN 0.919 nan 8.290 nan 0.000 0.516 767 A N -0.145 122.236 122.820 -0.732 0.000 2.272 767 A HA 0.919 5.239 4.320 0.000 0.000 0.275 767 A C 0.703 178.161 177.584 -0.210 0.000 1.096 767 A CA 1.094 52.932 52.037 -0.332 0.000 0.822 767 A CB 0.865 19.738 19.000 -0.211 0.000 1.088 767 A HN 2.139 nan 8.150 nan 0.000 0.495 768 S N -1.390 114.335 115.700 0.041 0.000 2.615 768 S HA 0.786 5.256 4.470 0.000 0.000 0.269 768 S C -0.762 173.967 174.600 0.215 0.000 1.161 768 S CA -0.556 57.764 58.200 0.201 0.000 0.817 768 S CB 1.453 64.874 63.200 0.369 0.000 1.131 768 S HN 0.891 nan 8.310 nan 0.000 0.467 769 T N 0.975 115.637 114.554 0.180 0.000 2.893 769 T HA 0.555 4.905 4.350 0.000 0.000 0.293 769 T C -0.411 174.240 174.700 -0.082 0.000 1.027 769 T CA -0.541 61.574 62.100 0.025 0.000 0.988 769 T CB 1.756 70.590 68.868 -0.057 0.000 1.043 769 T HN 0.957 nan 8.240 nan 0.000 0.461 770 V N 2.898 122.563 119.914 -0.414 0.000 2.720 770 V HA 0.390 4.510 4.120 0.000 0.000 0.307 770 V C 0.673 176.746 176.094 -0.035 0.000 1.071 770 V CA 0.113 62.117 62.300 -0.493 0.000 1.199 770 V CB -0.053 31.558 31.823 -0.353 0.000 0.900 770 V HN 1.090 nan 8.190 nan 0.000 0.494 771 A N 6.384 129.246 122.820 0.070 0.000 2.407 771 A HA 0.715 5.035 4.320 0.000 0.000 0.248 771 A C 0.645 178.258 177.584 0.048 0.000 1.082 771 A CA 0.066 52.171 52.037 0.112 0.000 0.785 771 A CB 0.355 19.456 19.000 0.167 0.000 1.020 771 A HN 1.994 nan 8.150 nan 0.000 0.489 772 A N 0.660 123.459 122.820 -0.036 0.000 2.511 772 A HA 0.436 4.756 4.320 0.000 0.000 0.242 772 A C 0.120 177.589 177.584 -0.191 0.000 1.069 772 A CA 0.650 52.490 52.037 -0.328 0.000 0.763 772 A CB -0.761 17.819 19.000 -0.700 0.000 1.001 772 A HN 1.600 nan 8.150 nan 0.000 0.498 773 Y N -0.124 120.084 120.300 -0.154 0.000 4.929 773 Y HA -0.266 4.284 4.550 -0.000 0.000 0.252 773 Y C 1.178 177.110 175.900 0.055 0.000 0.950 773 Y CA 0.777 58.816 58.100 -0.102 0.000 1.935 773 Y CB -2.496 35.863 38.460 -0.168 0.000 1.440 773 Y HN 0.993 nan 8.280 nan 0.000 0.567 774 S N -0.519 115.297 115.700 0.194 0.000 2.610 774 S HA 0.714 5.184 4.470 0.000 0.000 0.273 774 S C 0.223 174.954 174.600 0.219 0.000 1.274 774 S CA -0.545 57.839 58.200 0.306 0.000 1.023 774 S CB 2.333 65.745 63.200 0.353 0.000 0.962 774 S HN 0.156 nan 8.310 nan 0.000 0.523 775 V N 2.667 122.729 119.914 0.247 0.000 2.834 775 V HA 0.441 4.561 4.120 0.000 0.000 0.301 775 V C 0.303 176.464 176.094 0.112 0.000 1.066 775 V CA -0.738 61.623 62.300 0.103 0.000 1.052 775 V CB 0.661 32.508 31.823 0.040 0.000 1.021 775 V HN 0.797 nan 8.190 nan 0.000 0.480 776 R N 2.476 123.014 120.500 0.063 0.000 2.532 776 R HA 0.582 4.922 4.340 0.000 0.000 0.295 776 R C 0.009 176.338 176.300 0.049 0.000 0.968 776 R CA -0.848 55.297 56.100 0.074 0.000 0.916 776 R CB 1.189 31.524 30.300 0.059 0.000 1.124 776 R HN 0.773 nan 8.270 nan 0.000 0.463 777 A N 4.399 127.253 122.820 0.056 0.000 3.048 777 A HA 0.229 4.549 4.320 0.000 0.000 0.264 777 A C 0.005 177.607 177.584 0.031 0.000 1.796 777 A CA -0.054 52.004 52.037 0.035 0.000 1.445 777 A CB -0.328 18.692 19.000 0.032 0.000 1.074 777 A HN 0.510 nan 8.150 nan 0.000 0.621 778 R N 0.042 120.555 120.500 0.020 0.000 2.836 778 R HA 0.340 4.680 4.340 0.000 0.000 0.269 778 R C -0.519 175.781 176.300 -0.000 0.000 1.010 778 R CA -0.971 55.137 56.100 0.013 0.000 0.930 778 R CB 1.291 31.600 30.300 0.016 0.000 1.218 778 R HN 0.638 nan 8.270 nan 0.000 0.473 779 E N 0.342 120.539 120.200 -0.004 0.000 2.608 779 E HA -0.035 4.315 4.350 0.000 0.000 0.259 779 E C 0.569 177.156 176.600 -0.020 0.000 0.951 779 E CA 1.592 57.985 56.400 -0.012 0.000 0.945 779 E CB 0.194 29.886 29.700 -0.014 0.000 0.916 779 E HN 0.761 nan 8.360 nan 0.000 0.477 780 G N 3.957 112.744 108.800 -0.022 0.000 2.199 780 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 780 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 780 G C 0.586 175.465 174.900 -0.035 0.000 0.982 780 G CA -0.028 45.055 45.100 -0.029 0.000 0.632 780 G HN 0.788 nan 8.290 nan 0.000 0.529 781 L N -0.154 121.050 121.223 -0.033 0.000 3.713 781 L HA -0.125 4.215 4.340 0.000 0.000 0.499 781 L C -1.319 175.518 176.870 -0.055 0.000 1.281 781 L CA 0.382 55.193 54.840 -0.047 0.000 0.796 781 L CB -1.509 40.503 42.059 -0.077 0.000 1.535 781 L HN 0.405 nan 8.230 nan 0.000 0.851 782 P HA 0.271 nan 4.420 nan 0.000 0.272 782 P C -0.167 177.135 177.300 0.002 0.000 1.240 782 P CA -0.170 62.925 63.100 -0.009 0.000 0.791 782 P CB 1.578 33.271 31.700 -0.012 0.000 0.978 783 V N 0.639 120.575 119.914 0.037 0.000 2.769 783 V HA 0.271 4.391 4.120 0.000 0.000 0.312 783 V C 0.570 176.677 176.094 0.021 0.000 1.061 783 V CA -0.651 61.671 62.300 0.037 0.000 0.931 783 V CB 1.768 33.625 31.823 0.056 0.000 1.010 783 V HN 0.610 nan 8.190 nan 0.000 0.433 784 S N 2.909 118.594 115.700 -0.026 0.000 2.422 784 S HA 0.447 4.917 4.470 0.000 0.000 0.283 784 S C -0.580 173.859 174.600 -0.268 0.000 1.163 784 S CA -0.362 57.781 58.200 -0.094 0.000 1.054 784 S CB 0.043 63.201 63.200 -0.070 0.000 0.967 784 S HN 0.491 nan 8.310 nan 0.000 0.499 785 V N 8.703 128.465 119.914 -0.254 0.000 2.417 785 V HA 0.429 4.549 4.120 0.000 0.000 0.291 785 V C -2.301 173.457 176.094 -0.559 0.000 1.024 785 V CA -2.176 59.808 62.300 -0.527 0.000 0.861 785 V CB 1.600 33.132 31.823 -0.485 0.000 0.985 785 V HN 0.666 nan 8.190 nan 0.000 0.436 786 P HA 0.261 nan 4.420 nan 0.000 0.271 786 P C -0.804 176.218 177.300 -0.464 0.000 1.216 786 P CA 0.125 62.677 63.100 -0.913 0.000 0.771 786 P CB 0.856 31.511 31.700 -1.742 0.000 0.864 787 V N 0.646 120.491 119.914 -0.115 0.000 2.962 787 V HA 0.561 4.681 4.120 0.000 0.000 0.313 787 V C -0.619 175.533 176.094 0.096 0.000 1.099 787 V CA -1.088 61.222 62.300 0.016 0.000 0.971 787 V CB 1.476 33.418 31.823 0.197 0.000 1.028 787 V HN 0.155 nan 8.190 nan 0.000 0.430 788 F N 1.759 121.806 119.950 0.162 0.000 2.459 788 F HA 0.509 5.036 4.527 0.000 0.000 0.346 788 F C 1.812 177.693 175.800 0.135 0.000 1.128 788 F CA 0.163 58.257 58.000 0.157 0.000 1.268 788 F CB 1.003 40.076 39.000 0.121 0.000 1.161 788 F HN 0.747 nan 8.300 nan 0.000 0.583 789 R N 1.032 121.719 120.500 0.311 0.000 2.152 789 R HA -0.166 4.174 4.340 0.000 0.000 0.232 789 R C 1.304 177.706 176.300 0.170 0.000 1.117 789 R CA 1.676 57.887 56.100 0.185 0.000 0.981 789 R CB 0.015 30.383 30.300 0.112 0.000 0.870 789 R HN 0.676 nan 8.270 nan 0.000 0.451 790 E N 0.291 120.605 120.200 0.190 0.000 2.347 790 E HA -0.159 4.191 4.350 0.000 0.000 0.196 790 E C 1.039 177.716 176.600 0.129 0.000 1.008 790 E CA 1.378 57.849 56.400 0.117 0.000 0.852 790 E CB 0.146 29.876 29.700 0.051 0.000 0.783 790 E HN 0.660 nan 8.360 nan 0.000 0.505 791 E N -0.055 120.263 120.200 0.197 0.000 2.481 791 E HA 0.029 4.379 4.350 0.000 0.000 0.198 791 E C 1.559 178.276 176.600 0.196 0.000 1.027 791 E CA -0.162 56.355 56.400 0.196 0.000 0.900 791 E CB -0.042 29.814 29.700 0.261 0.000 0.993 791 E HN 0.093 nan 8.360 nan 0.000 0.482 792 L N 2.443 123.774 121.223 0.179 0.000 1.990 792 L HA -0.194 4.146 4.340 0.000 0.000 0.213 792 L C 1.401 178.351 176.870 0.135 0.000 1.072 792 L CA 2.125 57.062 54.840 0.162 0.000 0.755 792 L CB -0.507 41.623 42.059 0.119 0.000 0.889 792 L HN 0.015 nan 8.230 nan 0.000 0.432 793 D N -1.059 119.399 120.400 0.097 0.000 2.378 793 D HA -0.088 4.553 4.640 0.000 0.000 0.222 793 D C 2.212 178.575 176.300 0.105 0.000 0.980 793 D CA 1.135 55.181 54.000 0.076 0.000 0.907 793 D CB 0.006 40.836 40.800 0.049 0.000 0.899 793 D HN 0.627 nan 8.370 nan 0.000 0.527 794 S N -0.629 115.145 115.700 0.124 0.000 2.517 794 S HA 0.070 4.540 4.470 0.000 0.000 0.214 794 S C 0.995 175.669 174.600 0.123 0.000 0.991 794 S CA -0.382 57.885 58.200 0.111 0.000 0.906 794 S CB -0.029 63.231 63.200 0.100 0.000 0.789 794 S HN 0.072 nan 8.310 nan 0.000 0.513 795 L N 1.896 123.233 121.223 0.191 0.000 2.485 795 L HA 0.182 4.522 4.340 0.000 0.000 0.275 795 L C 1.488 178.513 176.870 0.258 0.000 1.207 795 L CA 0.012 54.966 54.840 0.190 0.000 0.855 795 L CB 0.435 42.703 42.059 0.348 0.000 1.114 795 L HN 0.337 nan 8.230 nan 0.000 0.485 796 Q N 1.755 121.480 119.800 -0.124 0.000 2.350 796 Q HA 0.259 4.599 4.340 0.000 0.000 0.225 796 Q C 0.514 175.815 176.000 -1.164 0.000 0.878 796 Q CA 0.194 55.777 55.803 -0.366 0.000 0.935 796 Q CB 1.451 30.020 28.738 -0.281 0.000 1.099 796 Q HN 0.878 nan 8.270 nan 0.000 0.527 797 G N -0.787 107.269 108.800 -1.240 0.000 2.547 797 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 797 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 797 G C -0.411 173.905 174.900 -0.974 0.000 1.471 797 G CA -0.180 43.948 45.100 -1.619 0.000 0.798 797 G HN -0.045 nan 8.290 nan 0.000 0.504 798 A N 0.195 122.577 122.820 -0.729 0.000 2.119 798 A HA 0.084 4.404 4.320 0.000 0.000 0.217 798 A C 1.595 179.103 177.584 -0.126 0.000 1.153 798 A CA 1.772 53.719 52.037 -0.151 0.000 0.692 798 A CB -0.266 18.761 19.000 0.044 0.000 0.799 798 A HN 0.938 nan 8.150 nan 0.000 0.458 799 N N 0.063 118.635 118.700 -0.212 0.000 2.234 799 N HA -0.052 4.688 4.740 0.000 0.000 0.227 799 N C 1.056 176.454 175.510 -0.186 0.000 1.151 799 N CA 0.473 53.442 53.050 -0.136 0.000 0.865 799 N CB -0.575 37.840 38.487 -0.119 0.000 1.066 799 N HN 0.737 nan 8.380 nan 0.000 0.515 800 Q N -1.117 118.491 119.800 -0.321 0.000 2.364 800 Q HA -0.051 4.289 4.340 0.000 0.000 0.209 800 Q C -0.406 175.319 176.000 -0.458 0.000 0.977 800 Q CA 0.583 56.101 55.803 -0.476 0.000 0.885 800 Q CB -0.072 28.223 28.738 -0.739 0.000 0.941 800 Q HN 0.262 nan 8.270 nan 0.000 0.464 801 W N 2.352 123.601 121.300 -0.084 0.000 2.606 801 W HA 0.346 5.006 4.660 -0.000 0.000 0.332 801 W C -0.292 176.186 176.519 -0.069 0.000 1.052 801 W CA -0.948 56.359 57.345 -0.063 0.000 1.223 801 W CB 1.267 30.695 29.460 -0.054 0.000 1.383 801 W HN 0.245 nan 8.180 nan 0.000 0.524 802 N N 0.257 119.057 118.700 0.167 0.000 3.038 802 N HA 0.331 5.071 4.740 0.000 0.000 0.307 802 N C 0.381 175.890 175.510 -0.001 0.000 1.441 802 N CA -0.844 52.232 53.050 0.043 0.000 0.772 802 N CB 0.865 39.351 38.487 -0.001 0.000 1.651 802 N HN 0.317 nan 8.380 nan 0.000 0.593 803 L N -0.609 120.531 121.223 -0.138 0.000 2.081 803 L HA -0.062 4.278 4.340 0.000 0.000 0.212 803 L C 1.731 178.579 176.870 -0.037 0.000 1.080 803 L CA 1.592 56.234 54.840 -0.329 0.000 0.754 803 L CB -0.062 41.716 42.059 -0.468 0.000 0.893 803 L HN 0.543 nan 8.230 nan 0.000 0.433 804 R N -1.290 119.222 120.500 0.021 0.000 2.280 804 R HA 0.046 4.386 4.340 0.000 0.000 0.195 804 R C 2.064 178.430 176.300 0.111 0.000 0.935 804 R CA 0.801 56.956 56.100 0.091 0.000 1.033 804 R CB 0.091 30.427 30.300 0.059 0.000 0.964 804 R HN 0.503 nan 8.270 nan 0.000 0.489 805 S N -0.119 115.652 115.700 0.118 0.000 2.535 805 S HA 0.015 4.485 4.470 0.000 0.000 0.214 805 S C 1.727 176.428 174.600 0.169 0.000 0.980 805 S CA -0.167 58.128 58.200 0.159 0.000 0.907 805 S CB 0.149 63.467 63.200 0.196 0.000 0.790 805 S HN 0.118 nan 8.310 nan 0.000 0.510 806 L N 2.845 124.131 121.223 0.104 0.000 2.083 806 L HA 0.167 4.507 4.340 0.000 0.000 0.209 806 L C -1.180 175.632 176.870 -0.096 0.000 1.083 806 L CA 1.593 56.402 54.840 -0.052 0.000 0.752 806 L CB -1.348 40.632 42.059 -0.131 0.000 0.899 806 L HN 0.151 nan 8.230 nan 0.000 0.433 807 P HA -0.225 nan 4.420 nan 0.000 0.216 807 P C 1.513 178.845 177.300 0.053 0.000 1.150 807 P CA 1.443 64.594 63.100 0.085 0.000 0.837 807 P CB 0.001 31.801 31.700 0.167 0.000 0.786 808 Q N -0.625 119.218 119.800 0.072 0.000 2.123 808 Q HA -0.198 4.142 4.340 0.000 0.000 0.199 808 Q C 2.350 178.396 176.000 0.076 0.000 0.966 808 Q CA 1.122 56.974 55.803 0.083 0.000 0.845 808 Q CB -0.188 28.617 28.738 0.111 0.000 0.907 808 Q HN -0.123 nan 8.270 nan 0.000 0.439 809 R N 0.474 121.005 120.500 0.051 0.000 2.073 809 R HA -0.110 4.230 4.340 0.000 0.000 0.234 809 R C 1.927 178.189 176.300 -0.062 0.000 1.134 809 R CA 1.634 57.715 56.100 -0.030 0.000 0.952 809 R CB -0.699 29.393 30.300 -0.346 0.000 0.850 809 R HN 0.360 nan 8.270 nan 0.000 0.433 810 L N 0.364 121.536 121.223 -0.085 0.000 2.093 810 L HA -0.151 4.189 4.340 0.000 0.000 0.208 810 L C 1.822 178.686 176.870 -0.011 0.000 1.085 810 L CA 1.454 56.252 54.840 -0.070 0.000 0.755 810 L CB -0.567 41.440 42.059 -0.087 0.000 0.904 810 L HN 0.255 nan 8.230 nan 0.000 0.435 811 D N 0.171 120.579 120.400 0.013 0.000 2.117 811 D HA -0.179 4.461 4.640 0.000 0.000 0.198 811 D C 2.036 178.358 176.300 0.037 0.000 0.982 811 D CA 1.210 55.227 54.000 0.028 0.000 0.828 811 D CB -0.004 40.819 40.800 0.039 0.000 0.967 811 D HN 0.416 nan 8.370 nan 0.000 0.464 812 E N 0.156 120.386 120.200 0.049 0.000 2.150 812 E HA -0.033 4.317 4.350 0.000 0.000 0.193 812 E C 2.250 178.890 176.600 0.066 0.000 0.985 812 E CA 0.225 56.664 56.400 0.065 0.000 0.814 812 E CB 0.066 29.825 29.700 0.097 0.000 0.752 812 E HN 0.234 nan 8.360 nan 0.000 0.466 813 L N 0.098 121.356 121.223 0.059 0.000 2.217 813 L HA 0.032 4.372 4.340 0.000 0.000 0.211 813 L C 1.045 177.955 176.870 0.067 0.000 1.107 813 L CA 0.242 55.132 54.840 0.083 0.000 0.783 813 L CB -0.335 41.767 42.059 0.072 0.000 0.919 813 L HN 0.075 nan 8.230 nan 0.000 0.442 814 A N 0.626 123.471 122.820 0.042 0.000 2.415 814 A HA -0.130 4.190 4.320 0.000 0.000 0.292 814 A C 1.400 179.006 177.584 0.037 0.000 1.452 814 A CA 0.853 52.910 52.037 0.033 0.000 0.750 814 A CB -1.777 17.242 19.000 0.031 0.000 1.099 814 A HN 0.910 nan 8.150 nan 0.000 0.391 815 G N -1.163 107.658 108.800 0.035 0.000 2.268 815 G HA2 -0.224 3.736 3.960 0.000 0.000 0.240 815 G HA3 -0.224 3.736 3.960 0.000 0.000 0.240 815 G C -0.070 174.873 174.900 0.073 0.000 1.010 815 G CA 0.493 45.616 45.100 0.039 0.000 0.618 815 G HN 1.014 nan 8.290 nan 0.000 0.516 816 D N 1.532 122.000 120.400 0.112 0.000 2.389 816 D HA 0.469 5.109 4.640 0.000 0.000 0.247 816 D C -0.444 175.995 176.300 0.232 0.000 1.128 816 D CA 0.379 54.506 54.000 0.211 0.000 0.884 816 D CB 1.516 42.472 40.800 0.260 0.000 1.194 816 D HN 0.274 nan 8.370 nan 0.000 0.441 817 D N 2.038 122.582 120.400 0.241 0.000 2.425 817 D HA 0.265 4.905 4.640 0.000 0.000 0.240 817 D C -2.027 174.222 176.300 -0.085 0.000 1.080 817 D CA -2.297 51.752 54.000 0.082 0.000 0.836 817 D CB 1.991 42.838 40.800 0.078 0.000 1.125 817 D HN -0.113 nan 8.370 nan 0.000 0.525 818 P HA -0.051 nan 4.420 nan 0.000 0.218 818 P C 0.318 177.612 177.300 -0.009 0.000 1.148 818 P CA 0.901 63.325 63.100 -1.128 0.000 0.822 818 P CB 0.129 31.331 31.700 -0.830 0.000 0.784 819 W N -1.231 119.989 121.300 -0.133 0.000 3.015 819 W HA 0.527 5.188 4.660 0.000 0.000 0.429 819 W C 1.656 178.197 176.519 0.036 0.000 0.976 819 W CA -0.952 56.422 57.345 0.047 0.000 2.086 819 W CB -1.398 27.998 29.460 -0.107 0.000 1.125 819 W HN -0.056 nan 8.180 nan 0.000 0.721 820 A N 0.162 123.144 122.820 0.269 0.000 1.948 820 A HA -0.221 4.099 4.320 0.000 0.000 0.220 820 A C 1.656 179.357 177.584 0.195 0.000 1.177 820 A CA 2.156 54.315 52.037 0.202 0.000 0.636 820 A CB -0.259 18.863 19.000 0.204 0.000 0.815 820 A HN 0.079 nan 8.150 nan 0.000 0.449 821 D N -2.448 118.126 120.400 0.289 0.000 2.340 821 D HA 0.042 4.682 4.640 0.000 0.000 0.220 821 D C 1.168 177.560 176.300 0.153 0.000 1.039 821 D CA 0.146 54.304 54.000 0.263 0.000 0.866 821 D CB -0.236 40.761 40.800 0.328 0.000 0.913 821 D HN 0.644 nan 8.370 nan 0.000 0.523 822 Y N 2.319 122.406 120.300 -0.354 0.000 2.049 822 Y HA -0.287 4.263 4.550 0.000 0.000 0.277 822 Y C 2.457 178.154 175.900 -0.339 0.000 1.143 822 Y CA 2.249 59.820 58.100 -0.881 0.000 1.115 822 Y CB -0.238 37.609 38.460 -1.022 0.000 0.975 822 Y HN 0.008 nan 8.280 nan 0.000 0.487 823 A N -0.125 122.740 122.820 0.077 0.000 1.948 823 A HA -0.212 4.108 4.320 0.000 0.000 0.220 823 A C 2.292 179.860 177.584 -0.027 0.000 1.177 823 A CA 1.951 54.025 52.037 0.062 0.000 0.636 823 A CB -1.699 17.347 19.000 0.076 0.000 0.815 823 A HN 0.639 nan 8.150 nan 0.000 0.449 824 G N -1.622 107.166 108.800 -0.019 0.000 2.985 824 G HA2 0.246 4.206 3.960 0.000 0.000 0.209 824 G HA3 0.246 4.206 3.960 0.000 0.000 0.209 824 G C 0.534 175.414 174.900 -0.035 0.000 1.165 824 G CA 0.626 45.718 45.100 -0.015 0.000 0.776 824 G HN 0.374 nan 8.290 nan 0.000 0.541 825 T N 2.370 116.877 114.554 -0.078 0.000 2.853 825 T HA 0.319 4.669 4.350 0.000 0.000 0.298 825 T C 0.008 174.648 174.700 -0.099 0.000 0.978 825 T CA 0.217 62.272 62.100 -0.075 0.000 1.152 825 T CB 0.777 69.591 68.868 -0.088 0.000 0.914 825 T HN -0.004 nan 8.240 nan 0.000 0.539 826 R N 4.295 124.757 120.500 -0.062 0.000 2.422 826 R HA 0.310 4.650 4.340 0.000 0.000 0.307 826 R C -0.243 176.028 176.300 -0.049 0.000 1.004 826 R CA -0.560 55.504 56.100 -0.060 0.000 0.882 826 R CB 1.565 31.838 30.300 -0.045 0.000 1.164 826 R HN 0.825 nan 8.270 nan 0.000 0.489 827 Q N 2.015 121.783 119.800 -0.052 0.000 2.462 827 Q HA 0.681 5.021 4.340 0.000 0.000 0.285 827 Q C -0.847 175.144 176.000 -0.016 0.000 1.035 827 Q CA -1.224 54.558 55.803 -0.035 0.000 0.799 827 Q CB 2.964 31.681 28.738 -0.035 0.000 1.452 827 Q HN 0.554 nan 8.270 nan 0.000 0.404 828 R N 0.147 120.646 120.500 -0.002 0.000 2.781 828 R HA 0.627 4.967 4.340 0.000 0.000 0.269 828 R C -1.196 175.083 176.300 -0.034 0.000 1.025 828 R CA -0.965 55.177 56.100 0.069 0.000 0.914 828 R CB 1.145 31.483 30.300 0.064 0.000 1.236 828 R HN 0.632 nan 8.270 nan 0.000 0.465 829 I N 2.572 123.058 120.570 -0.141 0.000 2.471 829 I HA 0.115 4.285 4.170 0.000 0.000 0.286 829 I C 0.451 176.428 176.117 -0.234 0.000 1.079 829 I CA -0.041 60.958 61.300 -0.502 0.000 1.398 829 I CB 1.308 38.657 38.000 -1.086 0.000 1.403 829 I HN 0.773 nan 8.210 nan 0.000 0.530 830 S N 4.734 120.327 115.700 -0.179 0.000 2.718 830 S HA 0.621 5.091 4.470 0.000 0.000 0.300 830 S C 0.886 175.445 174.600 -0.068 0.000 1.117 830 S CA -0.291 57.859 58.200 -0.083 0.000 1.002 830 S CB 1.877 65.049 63.200 -0.046 0.000 1.092 830 S HN 0.658 nan 8.310 nan 0.000 0.542 831 A N 0.931 123.728 122.820 -0.038 0.000 1.969 831 A HA 0.226 4.546 4.320 0.000 0.000 0.218 831 A C 2.294 179.870 177.584 -0.013 0.000 1.169 831 A CA 1.642 53.664 52.037 -0.024 0.000 0.635 831 A CB -1.615 17.375 19.000 -0.017 0.000 0.810 831 A HN 1.332 nan 8.150 nan 0.000 0.445 832 A N -0.496 122.317 122.820 -0.013 0.000 1.902 832 A HA -0.131 4.189 4.320 0.000 0.000 0.217 832 A C 2.240 179.825 177.584 0.001 0.000 1.181 832 A CA 1.801 53.833 52.037 -0.008 0.000 0.623 832 A CB -0.530 18.465 19.000 -0.009 0.000 0.818 832 A HN 0.523 nan 8.150 nan 0.000 0.443 833 M N -1.122 118.490 119.600 0.019 0.000 2.108 833 M HA -0.175 4.305 4.480 0.000 0.000 0.261 833 M C 2.398 178.759 176.300 0.101 0.000 1.066 833 M CA 1.562 56.910 55.300 0.080 0.000 1.107 833 M CB -0.299 32.389 32.600 0.146 0.000 1.356 833 M HN 0.350 nan 8.290 nan 0.000 0.406 834 R N -0.415 120.143 120.500 0.098 0.000 2.092 834 R HA -0.078 4.262 4.340 0.000 0.000 0.231 834 R C 2.213 178.506 176.300 -0.010 0.000 1.119 834 R CA 1.082 57.224 56.100 0.070 0.000 0.970 834 R CB -0.271 30.059 30.300 0.050 0.000 0.864 834 R HN 0.439 nan 8.270 nan 0.000 0.440 835 R N 0.667 121.158 120.500 -0.014 0.000 2.092 835 R HA -0.121 4.219 4.340 0.000 0.000 0.231 835 R C 2.201 178.470 176.300 -0.051 0.000 1.119 835 R CA 1.203 57.287 56.100 -0.027 0.000 0.970 835 R CB -0.138 30.152 30.300 -0.017 0.000 0.864 835 R HN 0.399 nan 8.270 nan 0.000 0.440 836 Q N 0.306 120.063 119.800 -0.072 0.000 2.167 836 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 836 Q C 0.859 176.696 176.000 -0.272 0.000 0.970 836 Q CA 0.722 56.450 55.803 -0.126 0.000 0.855 836 Q CB 0.041 28.706 28.738 -0.121 0.000 0.911 836 Q HN 0.273 nan 8.270 nan 0.000 0.438 837 L N 0.000 121.052 121.223 -0.285 0.000 2.949 837 L HA 0.000 4.340 4.340 0.000 0.000 0.249 837 L CA 0.000 54.601 54.840 -0.398 0.000 0.813 837 L CB 0.000 41.833 42.059 -0.377 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502