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 3kfv_1_A DATA FIRST_RESID 490 DATA SEQUENCE DSFYIRTHFE LEPSPPSGLG FTRGDVFHVL DTXXXXXXXX XXXXXHWLAV DATA SEQUENCE RXGRDLREQE RGIIPNQSRA EQLASLEAAQ RAXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXEDL SALTRQGRYP PYERVVLREA SFKRPVVILG DATA SEQUENCE PVADIAXQKL TAEXPDQFEI AETVXXXXXX XXIIKLDTVR VIAEKDKHAL DATA SEQUENCE LDVTPSAIER LNYVQYYPIV VFFIPESRPA LKALRQWLAP ASRRSTRRLY DATA SEQUENCE AQAQKLRKHS SHLFTATIPL NGTSDTWYQE LKAIIREQQT RPIWTAE 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 490 D HA 0.000 nan 4.640 nan 0.000 0.175 490 D C 0.000 176.069 176.300 -0.384 0.000 2.045 490 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 490 D CB 0.000 40.814 40.800 0.023 0.000 0.688 491 S N 0.475 115.967 115.700 -0.347 0.000 2.546 491 S HA 0.912 5.382 4.470 0.000 0.000 0.272 491 S C -1.567 172.804 174.600 -0.381 0.000 1.140 491 S CA -0.499 57.350 58.200 -0.586 0.000 0.920 491 S CB 0.289 63.282 63.200 -0.345 0.000 1.083 491 S HN 0.468 nan 8.310 nan 0.000 0.476 492 F N 0.763 120.547 119.950 -0.277 0.000 3.265 492 F HA 0.590 5.118 4.527 0.001 0.000 0.328 492 F C -2.300 173.316 175.800 -0.306 0.000 1.117 492 F CA -1.484 56.371 58.000 -0.241 0.000 0.850 492 F CB 0.442 39.360 39.000 -0.138 0.000 1.470 492 F HN 0.415 nan 8.300 nan 0.000 0.473 493 Y N 1.359 121.900 120.300 0.401 0.000 2.409 493 Y HA 0.752 5.302 4.550 -0.000 0.000 0.339 493 Y C -0.660 175.333 175.900 0.155 0.000 1.033 493 Y CA -0.994 57.230 58.100 0.207 0.000 1.094 493 Y CB 1.883 40.406 38.460 0.105 0.000 1.210 493 Y HN 0.557 nan 8.280 nan 0.000 0.456 494 I N 2.467 123.146 120.570 0.182 0.000 2.647 494 I HA 0.475 4.645 4.170 0.000 0.000 0.295 494 I C -0.950 175.102 176.117 -0.109 0.000 1.078 494 I CA -0.945 60.380 61.300 0.042 0.000 1.048 494 I CB 1.812 39.804 38.000 -0.013 0.000 1.239 494 I HN 0.567 nan 8.210 nan 0.000 0.421 495 R N 3.267 123.691 120.500 -0.127 0.000 2.445 495 R HA 0.657 4.997 4.340 0.000 0.000 0.308 495 R C -0.869 175.283 176.300 -0.248 0.000 0.961 495 R CA -0.501 55.460 56.100 -0.232 0.000 0.862 495 R CB 1.290 31.440 30.300 -0.250 0.000 1.144 495 R HN 0.745 nan 8.270 nan 0.000 0.447 496 T N 0.291 114.617 114.554 -0.381 0.000 2.799 496 T HA 0.284 4.634 4.350 0.000 0.000 0.286 496 T C 0.220 174.680 174.700 -0.400 0.000 0.973 496 T CA -0.611 61.228 62.100 -0.435 0.000 1.035 496 T CB 1.055 69.306 68.868 -1.028 0.000 0.932 496 T HN 0.631 nan 8.240 nan 0.000 0.469 497 H N 2.803 121.948 119.070 0.125 0.000 2.510 497 H HA 0.319 4.875 4.556 0.000 0.000 0.266 497 H C -0.578 175.003 175.328 0.421 0.000 1.146 497 H CA -0.386 55.839 56.048 0.294 0.000 0.993 497 H CB -0.064 29.898 29.762 0.334 0.000 1.727 497 H HN 0.763 nan 8.280 nan 0.000 0.590 498 F N -1.492 118.634 119.950 0.294 0.000 2.711 498 F HA 0.609 5.135 4.527 -0.001 0.000 0.313 498 F C -0.825 175.182 175.800 0.346 0.000 1.141 498 F CA -1.551 56.608 58.000 0.266 0.000 0.941 498 F CB 1.286 40.410 39.000 0.207 0.000 1.349 498 F HN -0.344 nan 8.300 nan 0.000 0.464 499 E N 1.312 121.688 120.200 0.293 0.000 2.266 499 E HA 0.655 5.005 4.350 0.000 0.000 0.277 499 E C -1.577 175.008 176.600 -0.026 0.000 1.018 499 E CA -0.454 56.007 56.400 0.100 0.000 0.840 499 E CB 1.746 31.489 29.700 0.072 0.000 1.082 499 E HN 0.676 nan 8.360 nan 0.000 0.395 500 L N 1.976 122.982 121.223 -0.361 0.000 2.493 500 L HA 0.377 4.717 4.340 0.000 0.000 0.265 500 L C -1.153 175.495 176.870 -0.371 0.000 0.954 500 L CA -0.517 54.034 54.840 -0.482 0.000 0.844 500 L CB 1.844 43.252 42.059 -1.084 0.000 1.302 500 L HN 0.334 nan 8.230 nan 0.000 0.405 501 E N 4.190 124.263 120.200 -0.213 0.000 2.343 501 E HA 0.376 4.726 4.350 0.000 0.000 0.269 501 E C -2.272 174.243 176.600 -0.143 0.000 1.047 501 E CA -1.660 54.654 56.400 -0.142 0.000 0.874 501 E CB 0.505 30.154 29.700 -0.086 0.000 1.033 501 E HN 0.441 nan 8.360 nan 0.000 0.409 502 P HA 0.015 nan 4.420 nan 0.000 0.270 502 P C -0.666 176.601 177.300 -0.055 0.000 1.227 502 P CA 0.096 63.158 63.100 -0.064 0.000 0.788 502 P CB 0.551 32.230 31.700 -0.034 0.000 0.926 503 S N 0.555 116.233 115.700 -0.037 0.000 2.649 503 S HA 0.494 4.964 4.470 0.000 0.000 0.274 503 S C -2.966 171.625 174.600 -0.015 0.000 1.176 503 S CA -1.388 56.794 58.200 -0.030 0.000 0.988 503 S CB 0.614 63.792 63.200 -0.037 0.000 1.071 503 S HN 0.105 nan 8.310 nan 0.000 0.478 504 P HA 0.313 nan 4.420 nan 0.000 0.271 504 P C -1.942 175.356 177.300 -0.003 0.000 1.216 504 P CA -0.904 62.193 63.100 -0.005 0.000 0.776 504 P CB 0.295 31.991 31.700 -0.006 0.000 0.881 505 P HA 0.112 nan 4.420 nan 0.000 0.236 505 P C 1.386 178.692 177.300 0.011 0.000 1.174 505 P CA 0.799 63.902 63.100 0.005 0.000 0.840 505 P CB 0.055 31.758 31.700 0.006 0.000 0.947 506 S N 0.359 116.066 115.700 0.013 0.000 2.421 506 S HA 0.265 4.735 4.470 0.000 0.000 0.224 506 S C 1.498 176.114 174.600 0.027 0.000 1.035 506 S CA 0.432 58.646 58.200 0.022 0.000 0.953 506 S CB -1.303 61.910 63.200 0.022 0.000 0.810 506 S HN 0.203 nan 8.310 nan 0.000 0.497 507 G N 1.603 110.411 108.800 0.014 0.000 2.178 507 G HA2 0.387 4.347 3.960 0.000 0.000 0.244 507 G HA3 0.387 4.347 3.960 0.000 0.000 0.244 507 G C -0.215 174.691 174.900 0.011 0.000 1.213 507 G CA -0.050 45.053 45.100 0.005 0.000 0.912 507 G HN 0.473 nan 8.290 nan 0.000 0.474 508 L N 2.223 123.463 121.223 0.028 0.000 2.325 508 L HA 0.568 4.908 4.340 0.000 0.000 0.279 508 L C 1.126 177.992 176.870 -0.006 0.000 1.054 508 L CA -0.794 54.092 54.840 0.077 0.000 0.804 508 L CB 1.660 43.851 42.059 0.219 0.000 1.200 508 L HN 0.596 nan 8.230 nan 0.000 0.436 509 G N 1.653 110.457 108.800 0.006 0.000 2.425 509 G HA2 0.655 4.616 3.960 0.000 0.000 0.302 509 G HA3 0.655 4.616 3.960 0.000 0.000 0.302 509 G C -1.055 173.869 174.900 0.041 0.000 1.159 509 G CA -0.298 44.725 45.100 -0.129 0.000 0.865 509 G HN 0.571 nan 8.290 nan 0.000 0.515 510 F N -1.401 118.569 119.950 0.033 0.000 2.685 510 F HA 0.837 5.364 4.527 0.001 0.000 0.315 510 F C -0.498 175.285 175.800 -0.028 0.000 1.126 510 F CA -1.221 56.819 58.000 0.067 0.000 0.950 510 F CB 1.673 40.775 39.000 0.169 0.000 1.360 510 F HN 0.488 nan 8.300 nan 0.000 0.469 511 T N 0.132 114.889 114.554 0.338 0.000 2.906 511 T HA 0.405 4.755 4.350 0.000 0.000 0.295 511 T C -0.774 173.994 174.700 0.113 0.000 1.061 511 T CA -0.957 61.242 62.100 0.164 0.000 1.000 511 T CB 1.734 70.644 68.868 0.070 0.000 1.103 511 T HN 0.641 nan 8.240 nan 0.000 0.486 512 R N 1.273 121.812 120.500 0.065 0.000 2.584 512 R HA 0.196 4.536 4.340 0.000 0.000 0.315 512 R C 1.383 177.723 176.300 0.066 0.000 0.863 512 R CA 1.608 57.732 56.100 0.040 0.000 1.139 512 R CB -0.506 29.747 30.300 -0.079 0.000 0.880 512 R HN 1.061 nan 8.270 nan 0.000 0.413 513 G N 2.285 111.107 108.800 0.036 0.000 2.238 513 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 513 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 513 G C -0.073 174.797 174.900 -0.050 0.000 0.996 513 G CA -0.228 44.909 45.100 0.063 0.000 0.632 513 G HN 0.595 nan 8.290 nan 0.000 0.503 514 D N 0.517 120.884 120.400 -0.055 0.000 2.400 514 D HA 0.445 5.085 4.640 0.000 0.000 0.238 514 D C 0.385 176.557 176.300 -0.213 0.000 1.157 514 D CA 0.535 54.475 54.000 -0.101 0.000 0.889 514 D CB 1.832 42.653 40.800 0.034 0.000 1.199 514 D HN 0.214 nan 8.370 nan 0.000 0.436 515 V N 2.372 122.053 119.914 -0.388 0.000 2.604 515 V HA 0.450 4.570 4.120 0.000 0.000 0.305 515 V C -0.540 175.254 176.094 -0.500 0.000 1.043 515 V CA -0.736 61.288 62.300 -0.461 0.000 0.888 515 V CB 1.455 32.757 31.823 -0.868 0.000 0.995 515 V HN 0.328 nan 8.190 nan 0.000 0.429 516 F N 2.078 121.919 119.950 -0.183 0.000 2.529 516 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 516 F C 0.314 176.171 175.800 0.095 0.000 1.118 516 F CA -0.551 57.428 58.000 -0.035 0.000 0.915 516 F CB 1.469 40.423 39.000 -0.076 0.000 1.161 516 F HN 0.545 nan 8.300 nan 0.000 0.445 517 H N 4.116 123.297 119.070 0.185 0.000 3.067 517 H HA 0.318 4.874 4.556 0.000 0.000 0.265 517 H C -0.824 174.438 175.328 -0.110 0.000 1.234 517 H CA -0.488 55.573 56.048 0.021 0.000 1.452 517 H CB 0.578 30.407 29.762 0.112 0.000 1.527 517 H HN 0.377 nan 8.280 nan 0.000 0.486 518 V N 8.433 128.154 119.914 -0.321 0.000 2.403 518 V HA -0.098 4.022 4.120 0.000 0.000 0.265 518 V C 1.536 177.169 176.094 -0.767 0.000 1.034 518 V CA 0.178 62.163 62.300 -0.526 0.000 1.036 518 V CB 0.307 31.641 31.823 -0.815 0.000 1.032 518 V HN 0.842 nan 8.190 nan 0.000 0.478 519 L N 2.679 123.539 121.223 -0.605 0.000 2.072 519 L HA 0.087 4.427 4.340 0.000 0.000 0.205 519 L C 0.840 177.449 176.870 -0.436 0.000 1.079 519 L CA 1.369 55.871 54.840 -0.564 0.000 0.752 519 L CB -0.003 41.837 42.059 -0.365 0.000 0.906 519 L HN 0.703 nan 8.230 nan 0.000 0.436 520 D N -1.799 118.377 120.400 -0.374 0.000 2.655 520 D HA 0.307 4.947 4.640 0.000 0.000 0.229 520 D C -0.510 175.600 176.300 -0.317 0.000 1.229 520 D CA -0.422 53.391 54.000 -0.312 0.000 0.807 520 D CB 1.815 42.511 40.800 -0.173 0.000 1.514 520 D HN 0.017 nan 8.370 nan 0.000 0.444 536 W N 0.583 121.895 121.300 0.020 0.000 2.551 536 W HA 0.690 5.350 4.660 -0.000 0.000 0.330 536 W C -0.365 176.122 176.519 -0.053 0.000 1.063 536 W CA -1.773 55.558 57.345 -0.024 0.000 1.222 536 W CB 1.364 30.806 29.460 -0.030 0.000 1.349 536 W HN 0.340 nan 8.180 nan 0.000 0.536 537 L N 3.504 124.800 121.223 0.122 0.000 2.278 537 L HA 0.667 5.007 4.340 0.000 0.000 0.287 537 L C -0.066 176.791 176.870 -0.022 0.000 1.072 537 L CA 0.197 55.056 54.840 0.031 0.000 0.819 537 L CB 0.016 42.061 42.059 -0.023 0.000 1.176 537 L HN 0.416 nan 8.230 nan 0.000 0.435 538 A N 4.401 127.243 122.820 0.036 0.000 2.485 538 A HA 0.913 5.233 4.320 0.000 0.000 0.292 538 A C -1.515 176.159 177.584 0.150 0.000 1.147 538 A CA -0.620 51.456 52.037 0.065 0.000 0.750 538 A CB 1.916 21.000 19.000 0.140 0.000 1.331 538 A HN 0.440 nan 8.150 nan 0.000 0.419 539 V N 0.897 120.928 119.914 0.196 0.000 2.709 539 V HA 0.512 4.632 4.120 0.000 0.000 0.308 539 V C 0.355 176.532 176.094 0.137 0.000 1.062 539 V CA -0.725 61.682 62.300 0.177 0.000 0.901 539 V CB 1.565 33.459 31.823 0.117 0.000 1.003 539 V HN 1.091 nan 8.190 nan 0.000 0.425 543 R N -1.294 119.231 120.500 0.042 0.000 2.200 543 R HA 0.096 4.436 4.340 0.000 0.000 0.234 543 R C 2.123 178.422 176.300 -0.002 0.000 1.127 543 R CA 3.046 59.169 56.100 0.038 0.000 0.989 543 R CB -1.864 28.465 30.300 0.049 0.000 0.869 543 R HN 1.355 nan 8.270 nan 0.000 0.459 544 D N -0.309 120.090 120.400 -0.003 0.000 2.264 544 D HA 0.229 4.869 4.640 0.000 0.000 0.208 544 D C 1.442 177.714 176.300 -0.046 0.000 0.966 544 D CA 1.015 55.002 54.000 -0.022 0.000 0.864 544 D CB -0.276 40.517 40.800 -0.011 0.000 0.933 544 D HN 0.607 nan 8.370 nan 0.000 0.499 545 L N -3.399 117.805 121.223 -0.030 0.000 4.696 545 L HA -0.186 4.154 4.340 0.000 0.000 0.425 545 L C 1.192 178.052 176.870 -0.017 0.000 1.115 545 L CA 0.318 55.131 54.840 -0.046 0.000 0.996 545 L CB -2.432 39.521 42.059 -0.177 0.000 2.077 545 L HN 0.711 nan 8.230 nan 0.000 0.792 546 R N 1.323 121.823 120.500 0.000 0.000 2.407 546 R HA 0.608 4.948 4.340 0.000 0.000 0.303 546 R C 0.448 176.768 176.300 0.033 0.000 0.981 546 R CA -0.393 55.714 56.100 0.012 0.000 0.905 546 R CB 0.348 30.649 30.300 0.002 0.000 1.099 546 R HN 0.308 nan 8.270 nan 0.000 0.459 547 E N 1.716 121.949 120.200 0.055 0.000 2.452 547 E HA -0.015 4.335 4.350 0.000 0.000 0.261 547 E C -0.186 176.438 176.600 0.041 0.000 0.987 547 E CA 0.465 56.908 56.400 0.071 0.000 0.926 547 E CB 0.739 30.501 29.700 0.104 0.000 0.934 547 E HN 0.691 nan 8.360 nan 0.000 0.452 548 Q N 1.922 121.739 119.800 0.029 0.000 3.083 548 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 548 Q C -0.593 175.424 176.000 0.030 0.000 1.165 548 Q CA -0.755 55.058 55.803 0.017 0.000 0.365 548 Q CB 0.175 28.910 28.738 -0.006 0.000 5.649 548 Q HN 0.372 nan 8.270 nan 0.000 0.298 549 E N 1.890 122.107 120.200 0.029 0.000 2.480 549 E HA 0.038 4.388 4.350 0.000 0.000 0.258 549 E C -0.686 175.962 176.600 0.079 0.000 0.984 549 E CA 0.395 56.825 56.400 0.050 0.000 0.930 549 E CB 0.368 30.102 29.700 0.057 0.000 0.936 549 E HN 0.124 nan 8.360 nan 0.000 0.466 550 R N 1.718 122.259 120.500 0.068 0.000 2.457 550 R HA 0.675 5.015 4.340 0.000 0.000 0.284 550 R C 0.185 176.533 176.300 0.080 0.000 1.024 550 R CA 0.117 56.262 56.100 0.074 0.000 1.025 550 R CB 0.791 31.119 30.300 0.046 0.000 1.063 550 R HN 0.668 nan 8.270 nan 0.000 0.493 551 G N 2.513 111.366 108.800 0.088 0.000 2.356 551 G HA2 0.196 4.156 3.960 0.000 0.000 0.281 551 G HA3 0.196 4.156 3.960 0.000 0.000 0.281 551 G C -1.758 173.186 174.900 0.074 0.000 1.246 551 G CA -0.738 44.408 45.100 0.077 0.000 0.889 551 G HN 0.379 nan 8.290 nan 0.000 0.486 552 I N 1.345 121.952 120.570 0.061 0.000 2.562 552 I HA 0.665 4.835 4.170 0.000 0.000 0.301 552 I C 0.158 176.299 176.117 0.040 0.000 1.003 552 I CA -0.742 60.591 61.300 0.055 0.000 1.127 552 I CB 1.082 39.106 38.000 0.039 0.000 1.304 552 I HN 0.711 nan 8.210 nan 0.000 0.446 553 I N 2.996 123.593 120.570 0.045 0.000 2.894 553 I HA 0.608 4.778 4.170 0.000 0.000 0.302 553 I C -2.904 173.217 176.117 0.006 0.000 1.188 553 I CA -2.489 58.827 61.300 0.027 0.000 1.014 553 I CB 2.214 40.170 38.000 -0.074 0.000 1.242 553 I HN 0.175 nan 8.210 nan 0.000 0.430 554 P HA 0.093 nan 4.420 nan 0.000 0.267 554 P C -1.090 175.971 177.300 -0.398 0.000 1.200 554 P CA -0.014 63.031 63.100 -0.092 0.000 0.772 554 P CB 0.270 31.985 31.700 0.026 0.000 0.855 555 N N 1.402 119.745 118.700 -0.595 0.000 2.327 555 N HA 0.024 4.764 4.740 0.000 0.000 0.257 555 N C 1.097 176.203 175.510 -0.673 0.000 1.281 555 N CA -0.268 52.107 53.050 -1.125 0.000 0.942 555 N CB -0.144 38.005 38.487 -0.565 0.000 1.199 555 N HN 0.292 nan 8.380 nan 0.000 0.532 556 Q N -0.207 119.321 119.800 -0.454 0.000 2.112 556 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 556 Q C 1.792 177.680 176.000 -0.187 0.000 0.987 556 Q CA 2.085 57.813 55.803 -0.125 0.000 0.858 556 Q CB -0.585 28.289 28.738 0.227 0.000 0.905 556 Q HN 0.689 nan 8.270 nan 0.000 0.420 557 S N -1.258 114.367 115.700 -0.125 0.000 2.345 557 S HA -0.149 4.321 4.470 0.000 0.000 0.219 557 S C 2.235 176.739 174.600 -0.160 0.000 1.031 557 S CA 1.612 59.748 58.200 -0.107 0.000 0.984 557 S CB -0.356 62.813 63.200 -0.052 0.000 0.874 557 S HN 0.591 nan 8.310 nan 0.000 0.451 558 R N 0.841 121.237 120.500 -0.174 0.000 2.120 558 R HA 0.243 4.584 4.340 0.000 0.000 0.234 558 R C 2.452 178.614 176.300 -0.231 0.000 1.123 558 R CA 1.865 57.864 56.100 -0.168 0.000 0.975 558 R CB -1.715 28.504 30.300 -0.136 0.000 0.866 558 R HN 0.614 nan 8.270 nan 0.000 0.446 559 A N 0.352 122.977 122.820 -0.324 0.000 1.902 559 A HA 0.046 4.366 4.320 0.000 0.000 0.217 559 A C 2.538 179.753 177.584 -0.614 0.000 1.181 559 A CA 2.119 53.878 52.037 -0.463 0.000 0.623 559 A CB -0.829 17.614 19.000 -0.928 0.000 0.818 559 A HN 0.735 nan 8.150 nan 0.000 0.443 560 E N -0.336 119.613 120.200 -0.419 0.000 2.110 560 E HA -0.249 4.101 4.350 0.000 0.000 0.193 560 E C 1.955 178.370 176.600 -0.309 0.000 0.988 560 E CA 1.571 57.773 56.400 -0.329 0.000 0.804 560 E CB -0.739 28.846 29.700 -0.191 0.000 0.745 560 E HN 0.848 nan 8.360 nan 0.000 0.458 561 Q N -0.592 119.053 119.800 -0.259 0.000 2.046 561 Q HA 0.032 4.373 4.340 0.000 0.000 0.200 561 Q C 2.508 178.363 176.000 -0.242 0.000 0.975 561 Q CA 1.353 57.035 55.803 -0.202 0.000 0.836 561 Q CB -0.189 28.460 28.738 -0.147 0.000 0.896 561 Q HN 0.556 nan 8.270 nan 0.000 0.428 562 L N -0.022 121.011 121.223 -0.318 0.000 2.187 562 L HA -0.206 4.134 4.340 0.000 0.000 0.213 562 L C 2.338 178.940 176.870 -0.447 0.000 1.100 562 L CA 0.947 55.595 54.840 -0.320 0.000 0.765 562 L CB -0.447 41.459 42.059 -0.256 0.000 0.904 562 L HN 0.227 nan 8.230 nan 0.000 0.437 563 A N -1.133 121.275 122.820 -0.687 0.000 1.874 563 A HA -0.118 4.202 4.320 0.000 0.000 0.214 563 A C 2.497 179.950 177.584 -0.220 0.000 1.189 563 A CA 1.477 53.199 52.037 -0.524 0.000 0.615 563 A CB -0.537 18.111 19.000 -0.586 0.000 0.830 563 A HN 0.272 nan 8.150 nan 0.000 0.443 564 S N 0.048 115.629 115.700 -0.198 0.000 2.374 564 S HA -0.153 4.317 4.470 0.000 0.000 0.227 564 S C 1.863 176.411 174.600 -0.088 0.000 1.037 564 S CA 1.478 59.610 58.200 -0.114 0.000 1.024 564 S CB -0.500 62.637 63.200 -0.105 0.000 0.861 564 S HN 0.485 nan 8.310 nan 0.000 0.456 565 L N 1.097 122.257 121.223 -0.106 0.000 1.989 565 L HA -0.180 4.160 4.340 0.000 0.000 0.211 565 L C 2.751 179.594 176.870 -0.046 0.000 1.071 565 L CA 1.724 56.520 54.840 -0.072 0.000 0.749 565 L CB -0.521 41.491 42.059 -0.079 0.000 0.890 565 L HN 0.417 nan 8.230 nan 0.000 0.431 566 E N -0.113 120.061 120.200 -0.044 0.000 2.204 566 E HA -0.225 4.125 4.350 0.000 0.000 0.195 566 E C 2.044 178.650 176.600 0.010 0.000 0.990 566 E CA 0.962 57.364 56.400 0.004 0.000 0.821 566 E CB 0.136 29.869 29.700 0.054 0.000 0.750 566 E HN 0.497 nan 8.360 nan 0.000 0.477 567 A N 1.316 124.133 122.820 -0.005 0.000 1.855 567 A HA -0.045 4.275 4.320 0.000 0.000 0.215 567 A C 2.427 180.009 177.584 -0.002 0.000 1.191 567 A CA 1.628 53.667 52.037 0.003 0.000 0.613 567 A CB -0.796 18.201 19.000 -0.006 0.000 0.829 567 A HN 0.377 nan 8.150 nan 0.000 0.442 568 A N -0.866 121.946 122.820 -0.014 0.000 1.978 568 A HA -0.234 4.086 4.320 0.000 0.000 0.220 568 A C 2.078 179.657 177.584 -0.008 0.000 1.170 568 A CA 1.753 53.782 52.037 -0.013 0.000 0.636 568 A CB -0.607 18.381 19.000 -0.021 0.000 0.810 568 A HN 0.659 nan 8.150 nan 0.000 0.448 569 Q N -0.473 119.323 119.800 -0.007 0.000 2.181 569 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 569 Q C 0.453 176.454 176.000 0.002 0.000 0.980 569 Q CA 0.713 56.514 55.803 -0.003 0.000 0.862 569 Q CB -0.084 28.654 28.738 0.000 0.000 0.905 569 Q HN 0.531 nan 8.270 nan 0.000 0.429 570 R N 0.592 121.095 120.500 0.006 0.000 2.441 570 R HA 0.375 4.715 4.340 0.000 0.000 0.300 570 R C -0.631 175.671 176.300 0.004 0.000 1.284 570 R CA 0.158 56.263 56.100 0.008 0.000 1.069 570 R CB 0.319 30.628 30.300 0.015 0.000 1.087 570 R HN 0.127 nan 8.270 nan 0.000 0.519 608 D N 4.069 124.454 120.400 -0.025 0.000 2.339 608 D HA 0.170 4.810 4.640 0.000 0.000 0.256 608 D C 0.368 176.634 176.300 -0.057 0.000 1.214 608 D CA 0.039 54.019 54.000 -0.034 0.000 0.877 608 D CB 0.829 41.622 40.800 -0.012 0.000 1.111 608 D HN 0.599 nan 8.370 nan 0.000 0.478 609 L N 2.983 124.135 121.223 -0.118 0.000 2.667 609 L HA 0.057 4.397 4.340 0.000 0.000 0.232 609 L C 2.165 178.974 176.870 -0.102 0.000 1.138 609 L CA -0.020 54.697 54.840 -0.205 0.000 0.921 609 L CB -0.146 41.568 42.059 -0.575 0.000 1.180 609 L HN 0.430 nan 8.230 nan 0.000 0.487 610 S N 0.457 116.147 115.700 -0.017 0.000 2.400 610 S HA -0.214 4.256 4.470 0.000 0.000 0.232 610 S C 2.138 176.790 174.600 0.087 0.000 1.025 610 S CA 1.036 59.272 58.200 0.060 0.000 0.993 610 S CB -0.194 63.041 63.200 0.057 0.000 0.808 610 S HN 0.380 nan 8.310 nan 0.000 0.478 611 A N 1.665 124.522 122.820 0.062 0.000 1.969 611 A HA 0.221 4.541 4.320 0.000 0.000 0.218 611 A C 2.291 179.936 177.584 0.101 0.000 1.169 611 A CA 1.184 53.260 52.037 0.065 0.000 0.635 611 A CB -0.691 18.335 19.000 0.042 0.000 0.810 611 A HN 0.560 nan 8.150 nan 0.000 0.445 612 L N -0.765 120.551 121.223 0.155 0.000 2.109 612 L HA -0.112 4.228 4.340 0.000 0.000 0.207 612 L C 2.687 179.782 176.870 0.375 0.000 1.086 612 L CA 1.557 56.557 54.840 0.267 0.000 0.760 612 L CB -0.767 41.531 42.059 0.397 0.000 0.910 612 L HN 0.340 nan 8.230 nan 0.000 0.437 613 T N -0.911 113.927 114.554 0.473 0.000 2.759 613 T HA -0.147 4.203 4.350 0.000 0.000 0.269 613 T C 2.055 176.862 174.700 0.179 0.000 1.042 613 T CA 0.947 63.350 62.100 0.505 0.000 1.140 613 T CB -0.114 69.039 68.868 0.474 0.000 0.864 613 T HN 0.179 nan 8.240 nan 0.000 0.455 614 R N 1.361 121.932 120.500 0.118 0.000 2.055 614 R HA 0.080 4.420 4.340 0.000 0.000 0.228 614 R C 2.597 178.883 176.300 -0.023 0.000 1.143 614 R CA 1.238 57.359 56.100 0.036 0.000 0.945 614 R CB -0.834 29.490 30.300 0.040 0.000 0.841 614 R HN 0.531 nan 8.270 nan 0.000 0.429 615 Q N -0.582 119.215 119.800 -0.006 0.000 2.297 615 Q HA -0.081 4.259 4.340 0.000 0.000 0.208 615 Q C 1.786 177.711 176.000 -0.125 0.000 0.981 615 Q CA 1.441 57.221 55.803 -0.040 0.000 0.876 615 Q CB -0.136 28.599 28.738 -0.003 0.000 0.921 615 Q HN 0.465 nan 8.270 nan 0.000 0.446 616 G N -0.446 108.215 108.800 -0.232 0.000 2.744 616 G HA2 -0.054 3.906 3.960 0.000 0.000 0.211 616 G HA3 -0.054 3.906 3.960 0.000 0.000 0.211 616 G C 0.241 174.733 174.900 -0.680 0.000 1.146 616 G CA -0.251 44.486 45.100 -0.603 0.000 0.787 616 G HN 0.223 nan 8.290 nan 0.000 0.534 617 R N -1.503 118.766 120.500 -0.384 0.000 3.651 617 R HA -0.171 4.169 4.340 0.000 0.000 0.292 617 R C -0.732 175.422 176.300 -0.243 0.000 1.161 617 R CA 0.157 56.114 56.100 -0.239 0.000 0.787 617 R CB -2.436 27.759 30.300 -0.175 0.000 1.249 617 R HN 0.440 nan 8.270 nan 0.000 0.476 618 Y N 0.929 121.136 120.300 -0.155 0.000 2.497 618 Y HA 0.205 4.754 4.550 -0.001 0.000 0.334 618 Y C -1.289 174.487 175.900 -0.207 0.000 1.199 618 Y CA -2.118 55.775 58.100 -0.345 0.000 1.425 618 Y CB -0.026 37.882 38.460 -0.919 0.000 1.291 618 Y HN 0.007 nan 8.280 nan 0.000 0.562 619 P HA 0.245 nan 4.420 nan 0.000 0.278 619 P C -2.227 175.219 177.300 0.243 0.000 1.258 619 P CA -1.908 61.258 63.100 0.111 0.000 0.811 619 P CB 0.774 32.545 31.700 0.118 0.000 1.063 620 P HA -0.162 nan 4.420 nan 0.000 0.216 620 P C -0.157 177.491 177.300 0.581 0.000 1.157 620 P CA 1.865 65.202 63.100 0.395 0.000 0.880 620 P CB -0.149 31.542 31.700 -0.015 0.000 0.791 621 Y N -1.067 119.412 120.300 0.298 0.000 2.364 621 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 621 Y C 0.363 176.392 175.900 0.215 0.000 0.975 621 Y CA -2.110 56.132 58.100 0.236 0.000 1.089 621 Y CB 1.010 39.600 38.460 0.218 0.000 1.192 621 Y HN -0.136 nan 8.280 nan 0.000 0.454 622 E N 4.173 124.587 120.200 0.356 0.000 2.182 622 E HA 0.340 4.690 4.350 0.000 0.000 0.258 622 E C -0.791 175.886 176.600 0.128 0.000 0.879 622 E CA -0.783 55.758 56.400 0.236 0.000 0.754 622 E CB 0.832 30.709 29.700 0.295 0.000 1.162 622 E HN 0.634 nan 8.360 nan 0.000 0.419 623 R N 2.077 122.622 120.500 0.075 0.000 2.449 623 R HA 0.149 4.489 4.340 0.000 0.000 0.296 623 R C 0.109 176.466 176.300 0.095 0.000 1.047 623 R CA 0.009 56.126 56.100 0.028 0.000 1.018 623 R CB 0.578 30.822 30.300 -0.094 0.000 0.962 623 R HN 0.321 nan 8.270 nan 0.000 0.428 624 V N 0.536 120.535 119.914 0.141 0.000 3.001 624 V HA 0.797 4.917 4.120 0.000 0.000 0.314 624 V C -0.041 176.253 176.094 0.333 0.000 1.099 624 V CA -0.973 61.447 62.300 0.200 0.000 0.989 624 V CB 1.957 33.857 31.823 0.129 0.000 1.040 624 V HN 0.519 nan 8.190 nan 0.000 0.434 625 V N 0.399 120.513 119.914 0.333 0.000 3.102 625 V HA 0.693 4.813 4.120 0.000 0.000 0.312 625 V C -0.515 175.691 176.094 0.187 0.000 1.135 625 V CA -1.087 61.393 62.300 0.299 0.000 1.022 625 V CB 1.910 33.848 31.823 0.191 0.000 1.056 625 V HN 0.918 nan 8.190 nan 0.000 0.436 626 L N 2.900 124.093 121.223 -0.050 0.000 2.276 626 L HA 0.711 5.051 4.340 0.000 0.000 0.286 626 L C 0.051 176.824 176.870 -0.162 0.000 1.061 626 L CA -0.360 54.304 54.840 -0.292 0.000 0.807 626 L CB 1.016 42.746 42.059 -0.549 0.000 1.177 626 L HN 0.666 nan 8.230 nan 0.000 0.429 627 R N 2.047 122.456 120.500 -0.152 0.000 2.774 627 R HA 0.322 4.663 4.340 0.000 0.000 0.272 627 R C -0.984 175.237 176.300 -0.132 0.000 1.000 627 R CA -0.954 55.085 56.100 -0.102 0.000 0.906 627 R CB 1.936 32.217 30.300 -0.031 0.000 1.227 627 R HN 0.542 nan 8.270 nan 0.000 0.468 628 E N 1.051 121.180 120.200 -0.117 0.000 2.360 628 E HA 0.288 4.638 4.350 0.000 0.000 0.269 628 E C -0.425 176.095 176.600 -0.133 0.000 1.022 628 E CA -0.218 56.102 56.400 -0.134 0.000 0.887 628 E CB 0.941 30.575 29.700 -0.110 0.000 0.990 628 E HN 0.590 nan 8.360 nan 0.000 0.426 629 A N 2.966 125.660 122.820 -0.211 0.000 2.540 629 A HA 0.022 4.342 4.320 0.000 0.000 0.239 629 A C 0.684 178.131 177.584 -0.228 0.000 1.061 629 A CA 0.450 52.287 52.037 -0.333 0.000 0.758 629 A CB 0.168 18.723 19.000 -0.742 0.000 0.991 629 A HN 0.672 nan 8.150 nan 0.000 0.502 630 S N 1.294 116.967 115.700 -0.045 0.000 2.618 630 S HA 0.503 4.973 4.470 0.000 0.000 0.242 630 S C -0.152 174.541 174.600 0.155 0.000 0.972 630 S CA -0.179 58.051 58.200 0.050 0.000 1.004 630 S CB -1.096 62.163 63.200 0.098 0.000 0.778 630 S HN 1.164 nan 8.310 nan 0.000 0.459 631 F N -2.013 117.895 119.950 -0.070 0.000 2.713 631 F HA 0.626 5.152 4.527 -0.002 0.000 0.311 631 F C -1.000 174.748 175.800 -0.086 0.000 1.141 631 F CA -1.547 56.399 58.000 -0.091 0.000 0.939 631 F CB 0.916 39.845 39.000 -0.119 0.000 1.325 631 F HN -0.332 nan 8.300 nan 0.000 0.453 632 K N 2.484 122.865 120.400 -0.032 0.000 2.349 632 K HA 0.320 4.640 4.320 0.000 0.000 0.289 632 K C -0.398 176.242 176.600 0.067 0.000 1.064 632 K CA -0.441 55.748 56.287 -0.164 0.000 0.947 632 K CB 0.691 32.903 32.500 -0.480 0.000 1.007 632 K HN 0.588 nan 8.250 nan 0.000 0.478 633 R N 3.869 124.400 120.500 0.051 0.000 2.491 633 R HA 0.098 4.438 4.340 0.000 0.000 0.283 633 R C -2.253 174.243 176.300 0.328 0.000 1.072 633 R CA -1.730 54.461 56.100 0.150 0.000 1.048 633 R CB -0.081 30.234 30.300 0.024 0.000 0.983 633 R HN 0.349 nan 8.270 nan 0.000 0.450 634 P HA -0.028 nan 4.420 nan 0.000 0.268 634 P C -0.825 176.613 177.300 0.230 0.000 1.208 634 P CA 0.001 63.285 63.100 0.306 0.000 0.777 634 P CB 0.600 32.492 31.700 0.320 0.000 0.875 635 V N 3.508 123.545 119.914 0.204 0.000 2.444 635 V HA 0.226 4.346 4.120 0.000 0.000 0.294 635 V C -0.028 176.146 176.094 0.134 0.000 1.022 635 V CA -0.635 61.749 62.300 0.140 0.000 0.850 635 V CB 2.027 33.921 31.823 0.118 0.000 0.992 635 V HN 0.194 nan 8.190 nan 0.000 0.426 636 V N 6.187 126.166 119.914 0.109 0.000 2.350 636 V HA 0.436 4.556 4.120 0.000 0.000 0.276 636 V C -0.036 176.103 176.094 0.075 0.000 1.028 636 V CA -0.407 61.952 62.300 0.100 0.000 0.860 636 V CB 1.493 33.379 31.823 0.104 0.000 0.990 636 V HN 0.592 nan 8.190 nan 0.000 0.453 637 I N 6.847 127.472 120.570 0.091 0.000 2.312 637 I HA 0.436 4.606 4.170 0.000 0.000 0.290 637 I C -0.163 176.006 176.117 0.087 0.000 1.008 637 I CA -0.076 61.289 61.300 0.108 0.000 1.226 637 I CB 1.147 39.253 38.000 0.178 0.000 1.371 637 I HN 0.390 nan 8.210 nan 0.000 0.468 638 L N 5.162 126.410 121.223 0.042 0.000 2.330 638 L HA 0.941 5.281 4.340 0.000 0.000 0.271 638 L C 0.565 177.405 176.870 -0.050 0.000 1.013 638 L CA -0.509 54.367 54.840 0.061 0.000 0.816 638 L CB 1.952 44.093 42.059 0.137 0.000 1.287 638 L HN 0.829 nan 8.230 nan 0.000 0.435 639 G N 1.926 110.681 108.800 -0.075 0.000 2.462 639 G HA2 -0.071 3.889 3.960 0.000 0.000 0.685 639 G HA3 -0.071 3.889 3.960 0.000 0.000 0.685 639 G C -2.864 171.929 174.900 -0.179 0.000 1.295 639 G CA -0.856 44.059 45.100 -0.309 0.000 0.941 639 G HN 0.406 nan 8.290 nan 0.000 0.554 640 P HA 0.280 nan 4.420 nan 0.000 0.255 640 P C 0.931 178.086 177.300 -0.242 0.000 1.427 640 P CA 1.119 64.109 63.100 -0.184 0.000 0.863 640 P CB -0.030 31.570 31.700 -0.166 0.000 1.444 641 V N -5.908 113.809 119.914 -0.328 0.000 3.261 641 V HA 0.520 4.640 4.120 0.000 0.000 0.330 641 V C 1.696 177.630 176.094 -0.268 0.000 1.461 641 V CA 0.234 62.294 62.300 -0.401 0.000 1.127 641 V CB -0.334 30.989 31.823 -0.834 0.000 1.044 641 V HN -0.034 nan 8.190 nan 0.000 0.499 642 A N 2.537 125.278 122.820 -0.132 0.000 1.903 642 A HA -0.268 4.052 4.320 0.000 0.000 0.219 642 A C 1.979 179.555 177.584 -0.015 0.000 1.191 642 A CA 2.756 54.779 52.037 -0.023 0.000 0.638 642 A CB -0.702 18.308 19.000 0.015 0.000 0.823 642 A HN 0.816 nan 8.150 nan 0.000 0.451 643 D N 0.302 120.682 120.400 -0.032 0.000 2.097 643 D HA -0.172 4.468 4.640 0.000 0.000 0.195 643 D C 1.751 178.038 176.300 -0.021 0.000 0.989 643 D CA 1.640 55.629 54.000 -0.019 0.000 0.827 643 D CB -0.873 39.912 40.800 -0.024 0.000 0.966 643 D HN 0.512 nan 8.370 nan 0.000 0.456 644 I N 1.315 121.860 120.570 -0.041 0.000 2.179 644 I HA -0.141 4.029 4.170 0.000 0.000 0.242 644 I C 1.908 178.054 176.117 0.048 0.000 1.088 644 I CA 0.831 62.120 61.300 -0.018 0.000 1.357 644 I CB -0.595 37.395 38.000 -0.017 0.000 1.051 644 I HN 0.062 nan 8.210 nan 0.000 0.409 648 K N 0.754 121.116 120.400 -0.063 0.000 2.097 648 K HA 0.120 4.440 4.320 0.000 0.000 0.206 648 K C 2.146 178.748 176.600 0.002 0.000 1.049 648 K CA 1.429 57.644 56.287 -0.120 0.000 0.933 648 K CB -0.050 32.215 32.500 -0.391 0.000 0.717 648 K HN 0.481 nan 8.250 nan 0.000 0.442 649 L N 0.645 121.866 121.223 -0.003 0.000 2.027 649 L HA -0.178 4.162 4.340 0.000 0.000 0.206 649 L C 2.693 179.505 176.870 -0.097 0.000 1.074 649 L CA 1.790 56.506 54.840 -0.207 0.000 0.745 649 L CB -0.890 40.783 42.059 -0.642 0.000 0.898 649 L HN 0.344 nan 8.230 nan 0.000 0.433 650 T N -2.851 111.698 114.554 -0.008 0.000 2.951 650 T HA -0.023 4.327 4.350 0.000 0.000 0.268 650 T C 1.858 176.605 174.700 0.079 0.000 1.073 650 T CA 0.772 62.936 62.100 0.106 0.000 1.134 650 T CB -0.256 68.675 68.868 0.104 0.000 0.884 650 T HN 0.299 nan 8.240 nan 0.000 0.479 651 A N 1.389 124.228 122.820 0.032 0.000 1.968 651 A HA 0.126 4.446 4.320 0.000 0.000 0.217 651 A C 1.437 179.038 177.584 0.028 0.000 1.169 651 A CA 0.684 52.730 52.037 0.015 0.000 0.638 651 A CB -0.380 18.605 19.000 -0.025 0.000 0.812 651 A HN 0.696 nan 8.150 nan 0.000 0.446 655 D N 0.360 120.806 120.400 0.077 0.000 2.350 655 D HA -0.015 4.626 4.640 0.000 0.000 0.213 655 D C 1.017 177.299 176.300 -0.031 0.000 1.031 655 D CA 0.548 54.561 54.000 0.023 0.000 0.861 655 D CB 0.337 41.145 40.800 0.014 0.000 0.926 655 D HN 0.374 nan 8.370 nan 0.000 0.520 656 Q N -0.837 118.940 119.800 -0.038 0.000 2.157 656 Q HA 0.227 4.567 4.340 0.000 0.000 0.235 656 Q C -0.641 175.034 176.000 -0.543 0.000 0.803 656 Q CA -0.020 55.605 55.803 -0.297 0.000 0.967 656 Q CB 1.315 29.846 28.738 -0.344 0.000 1.150 656 Q HN 0.113 nan 8.270 nan 0.000 0.482 657 F N 0.572 120.575 119.950 0.088 0.000 2.581 657 F HA 0.432 4.960 4.527 0.003 0.000 0.311 657 F C -0.499 175.351 175.800 0.084 0.000 1.113 657 F CA -0.840 57.229 58.000 0.115 0.000 0.935 657 F CB 2.367 41.439 39.000 0.120 0.000 1.232 657 F HN -0.196 nan 8.300 nan 0.000 0.445 658 E N 2.885 123.250 120.200 0.275 0.000 2.308 658 E HA 0.510 4.860 4.350 0.000 0.000 0.275 658 E C -1.428 175.276 176.600 0.175 0.000 0.890 658 E CA -0.651 55.858 56.400 0.181 0.000 0.754 658 E CB 1.962 31.733 29.700 0.119 0.000 1.207 658 E HN 0.610 nan 8.360 nan 0.000 0.426 659 I N 2.987 123.637 120.570 0.133 0.000 2.533 659 I HA 0.155 4.325 4.170 0.000 0.000 0.284 659 I C 0.470 176.644 176.117 0.096 0.000 1.109 659 I CA -0.091 61.276 61.300 0.112 0.000 1.412 659 I CB 0.998 39.047 38.000 0.081 0.000 1.396 659 I HN 0.561 nan 8.210 nan 0.000 0.543 660 A N 5.373 128.253 122.820 0.100 0.000 2.451 660 A HA 0.415 4.735 4.320 0.000 0.000 0.266 660 A C 0.519 178.141 177.584 0.064 0.000 1.119 660 A CA -0.318 51.769 52.037 0.083 0.000 0.786 660 A CB -0.121 18.933 19.000 0.090 0.000 1.061 660 A HN 0.822 nan 8.150 nan 0.000 0.503 661 E N 1.992 122.224 120.200 0.053 0.000 2.217 661 E HA 0.482 4.832 4.350 0.000 0.000 0.279 661 E C 0.307 176.929 176.600 0.036 0.000 1.068 661 E CA -0.008 56.417 56.400 0.042 0.000 0.882 661 E CB 0.228 29.950 29.700 0.036 0.000 1.039 661 E HN 1.267 nan 8.360 nan 0.000 0.418 662 T N -1.125 113.450 114.554 0.034 0.000 2.885 662 T HA 0.701 5.051 4.350 0.000 0.000 0.285 662 T C 0.042 174.757 174.700 0.025 0.000 1.019 662 T CA -0.478 61.639 62.100 0.030 0.000 1.010 662 T CB 1.372 70.260 68.868 0.033 0.000 1.022 662 T HN 0.370 nan 8.240 nan 0.000 0.466 673 I N 3.760 124.341 120.570 0.018 0.000 2.582 673 I HA 0.816 4.986 4.170 0.000 0.000 0.292 673 I C -0.418 175.702 176.117 0.005 0.000 1.066 673 I CA -0.912 60.398 61.300 0.016 0.000 1.053 673 I CB 2.017 40.031 38.000 0.023 0.000 1.241 673 I HN 0.613 nan 8.210 nan 0.000 0.421 674 K N 6.013 126.414 120.400 0.002 0.000 2.221 674 K HA 0.337 4.657 4.320 0.000 0.000 0.258 674 K C 0.458 177.041 176.600 -0.030 0.000 0.944 674 K CA -0.681 55.600 56.287 -0.011 0.000 0.823 674 K CB 1.959 34.457 32.500 -0.003 0.000 1.113 674 K HN 0.608 nan 8.250 nan 0.000 0.431 675 L N 2.521 123.705 121.223 -0.064 0.000 2.043 675 L HA -0.235 4.105 4.340 0.000 0.000 0.212 675 L C 1.574 178.398 176.870 -0.076 0.000 1.075 675 L CA 2.124 56.885 54.840 -0.132 0.000 0.752 675 L CB -0.390 41.559 42.059 -0.184 0.000 0.891 675 L HN 0.810 nan 8.230 nan 0.000 0.432 676 D N -1.736 118.645 120.400 -0.032 0.000 2.182 676 D HA -0.190 4.450 4.640 0.000 0.000 0.201 676 D C 1.963 178.275 176.300 0.021 0.000 0.986 676 D CA 1.547 55.548 54.000 0.001 0.000 0.847 676 D CB 0.039 40.841 40.800 0.004 0.000 0.942 676 D HN 0.414 nan 8.370 nan 0.000 0.467 677 T N -0.847 113.717 114.554 0.017 0.000 2.684 677 T HA -0.135 4.215 4.350 0.000 0.000 0.267 677 T C 2.053 176.788 174.700 0.058 0.000 1.036 677 T CA 1.398 63.519 62.100 0.034 0.000 1.148 677 T CB -0.339 68.548 68.868 0.032 0.000 0.863 677 T HN 0.002 nan 8.240 nan 0.000 0.436 678 V N 1.278 121.228 119.914 0.061 0.000 2.307 678 V HA -0.131 3.989 4.120 0.000 0.000 0.245 678 V C 2.599 178.797 176.094 0.174 0.000 1.045 678 V CA 1.581 63.954 62.300 0.121 0.000 1.024 678 V CB -0.626 31.264 31.823 0.112 0.000 0.651 678 V HN 0.341 nan 8.190 nan 0.000 0.449 679 R N -0.080 120.522 120.500 0.170 0.000 2.096 679 R HA -0.167 4.173 4.340 0.000 0.000 0.240 679 R C 2.296 178.647 176.300 0.086 0.000 1.139 679 R CA 1.836 58.039 56.100 0.170 0.000 0.952 679 R CB -0.433 29.948 30.300 0.135 0.000 0.854 679 R HN 0.401 nan 8.270 nan 0.000 0.436 680 V N 1.079 121.032 119.914 0.066 0.000 2.392 680 V HA -0.260 3.860 4.120 0.000 0.000 0.249 680 V C 2.263 178.385 176.094 0.047 0.000 1.059 680 V CA 1.813 64.140 62.300 0.045 0.000 1.051 680 V CB -0.270 31.576 31.823 0.037 0.000 0.658 680 V HN 0.340 nan 8.190 nan 0.000 0.455 681 I N 0.035 120.645 120.570 0.066 0.000 2.353 681 I HA -0.156 4.014 4.170 0.000 0.000 0.248 681 I C 2.532 178.682 176.117 0.055 0.000 1.119 681 I CA 1.278 62.617 61.300 0.065 0.000 1.417 681 I CB -0.462 37.592 38.000 0.091 0.000 1.078 681 I HN 0.270 nan 8.210 nan 0.000 0.421 682 A N 0.226 123.092 122.820 0.077 0.000 2.067 682 A HA -0.151 4.169 4.320 0.000 0.000 0.219 682 A C 2.223 179.821 177.584 0.024 0.000 1.158 682 A CA 1.523 53.599 52.037 0.065 0.000 0.661 682 A CB -0.473 18.585 19.000 0.097 0.000 0.801 682 A HN 0.341 nan 8.150 nan 0.000 0.452 683 E N -0.089 120.120 120.200 0.016 0.000 2.152 683 E HA -0.077 4.273 4.350 0.000 0.000 0.192 683 E C 1.555 178.153 176.600 -0.003 0.000 0.983 683 E CA 1.201 57.602 56.400 0.002 0.000 0.818 683 E CB -0.316 29.387 29.700 0.004 0.000 0.758 683 E HN 0.769 nan 8.360 nan 0.000 0.467 684 K N 0.365 120.764 120.400 -0.001 0.000 2.551 684 K HA -0.006 4.314 4.320 0.000 0.000 0.192 684 K C 0.175 176.755 176.600 -0.033 0.000 1.027 684 K CA 0.619 56.900 56.287 -0.010 0.000 1.059 684 K CB -0.044 32.456 32.500 -0.001 0.000 0.831 684 K HN 0.103 nan 8.250 nan 0.000 0.508 685 D N 1.175 121.550 120.400 -0.042 0.000 2.723 685 D HA -0.162 4.478 4.640 0.000 0.000 0.236 685 D C -1.103 175.103 176.300 -0.156 0.000 1.138 685 D CA 1.130 55.080 54.000 -0.083 0.000 0.676 685 D CB -0.596 40.159 40.800 -0.075 0.000 1.069 685 D HN 0.227 nan 8.370 nan 0.000 0.430 686 K N -0.145 120.167 120.400 -0.146 0.000 2.395 686 K HA 0.388 4.708 4.320 0.000 0.000 0.247 686 K C -0.314 176.156 176.600 -0.217 0.000 0.973 686 K CA -0.972 55.181 56.287 -0.223 0.000 0.828 686 K CB 1.282 33.726 32.500 -0.093 0.000 1.272 686 K HN 0.133 nan 8.250 nan 0.000 0.439 687 H N 0.759 119.719 119.070 -0.184 0.000 2.899 687 H HA 0.117 4.675 4.556 0.002 0.000 0.303 687 H C -0.229 175.166 175.328 0.111 0.000 1.042 687 H CA -0.167 55.855 56.048 -0.044 0.000 1.479 687 H CB 0.929 30.629 29.762 -0.104 0.000 1.493 687 H HN 0.621 nan 8.280 nan 0.000 0.534 688 A N 5.685 128.662 122.820 0.263 0.000 2.354 688 A HA 0.310 4.630 4.320 0.000 0.000 0.281 688 A C 0.310 178.045 177.584 0.252 0.000 1.174 688 A CA -0.568 51.608 52.037 0.232 0.000 0.828 688 A CB -0.083 19.035 19.000 0.198 0.000 1.099 688 A HN 0.665 nan 8.150 nan 0.000 0.516 689 L N 3.392 124.760 121.223 0.241 0.000 2.290 689 L HA 0.430 4.770 4.340 0.000 0.000 0.284 689 L C -0.463 176.495 176.870 0.147 0.000 1.078 689 L CA -0.029 54.933 54.840 0.204 0.000 0.815 689 L CB 0.853 43.025 42.059 0.189 0.000 1.162 689 L HN 0.585 nan 8.230 nan 0.000 0.435 690 L N 3.154 124.456 121.223 0.132 0.000 2.365 690 L HA 0.441 4.781 4.340 0.000 0.000 0.273 690 L C -0.802 176.123 176.870 0.092 0.000 1.000 690 L CA -0.503 54.401 54.840 0.107 0.000 0.819 690 L CB 2.169 44.294 42.059 0.110 0.000 1.284 690 L HN 0.438 nan 8.230 nan 0.000 0.418 691 D N 3.138 123.584 120.400 0.077 0.000 2.464 691 D HA 0.518 5.158 4.640 0.000 0.000 0.243 691 D C -0.844 175.496 176.300 0.065 0.000 1.104 691 D CA -0.147 53.894 54.000 0.068 0.000 0.883 691 D CB 1.127 41.959 40.800 0.055 0.000 1.050 691 D HN 0.262 nan 8.370 nan 0.000 0.524 692 V N 0.307 120.265 119.914 0.073 0.000 3.165 692 V HA 0.756 4.876 4.120 0.000 0.000 0.309 692 V C 0.391 176.530 176.094 0.076 0.000 1.267 692 V CA -0.930 61.411 62.300 0.069 0.000 1.067 692 V CB 1.009 32.873 31.823 0.067 0.000 1.082 692 V HN 0.434 nan 8.190 nan 0.000 0.451 693 T N -2.268 112.328 114.554 0.069 0.000 2.874 693 T HA 0.499 4.850 4.350 0.000 0.000 0.281 693 T C -1.825 172.921 174.700 0.076 0.000 0.994 693 T CA -1.330 60.814 62.100 0.072 0.000 1.015 693 T CB 1.060 69.963 68.868 0.059 0.000 1.028 693 T HN 0.573 nan 8.240 nan 0.000 0.523 694 P HA -0.100 nan 4.420 nan 0.000 0.216 694 P C 1.774 179.109 177.300 0.058 0.000 1.150 694 P CA 1.127 64.265 63.100 0.063 0.000 0.843 694 P CB -0.146 31.586 31.700 0.053 0.000 0.787 695 S N -0.133 115.600 115.700 0.054 0.000 2.353 695 S HA -0.187 4.283 4.470 0.000 0.000 0.222 695 S C 2.115 176.743 174.600 0.047 0.000 1.035 695 S CA 1.467 59.695 58.200 0.046 0.000 1.025 695 S CB -1.290 61.932 63.200 0.036 0.000 0.902 695 S HN 0.168 nan 8.310 nan 0.000 0.440 696 A N 1.644 124.493 122.820 0.048 0.000 1.917 696 A HA -0.138 4.182 4.320 0.000 0.000 0.219 696 A C 2.096 179.715 177.584 0.057 0.000 1.182 696 A CA 1.565 53.630 52.037 0.047 0.000 0.633 696 A CB -0.890 18.140 19.000 0.048 0.000 0.819 696 A HN 0.512 nan 8.150 nan 0.000 0.448 697 I N -0.469 120.144 120.570 0.071 0.000 2.226 697 I HA -0.263 3.907 4.170 0.000 0.000 0.245 697 I C 2.443 178.615 176.117 0.093 0.000 1.100 697 I CA 1.632 62.985 61.300 0.087 0.000 1.374 697 I CB -0.563 37.492 38.000 0.092 0.000 1.057 697 I HN 0.449 nan 8.210 nan 0.000 0.413 698 E N 0.714 120.964 120.200 0.084 0.000 2.110 698 E HA -0.196 4.154 4.350 0.000 0.000 0.193 698 E C 2.332 178.994 176.600 0.103 0.000 0.988 698 E CA 0.857 57.314 56.400 0.096 0.000 0.804 698 E CB -0.112 29.634 29.700 0.077 0.000 0.745 698 E HN 0.470 nan 8.360 nan 0.000 0.458 699 R N 0.531 121.079 120.500 0.080 0.000 2.073 699 R HA -0.086 4.254 4.340 0.000 0.000 0.234 699 R C 2.511 178.868 176.300 0.095 0.000 1.134 699 R CA 0.953 57.111 56.100 0.097 0.000 0.952 699 R CB -0.325 30.007 30.300 0.053 0.000 0.850 699 R HN 0.168 nan 8.270 nan 0.000 0.433 700 L N 0.835 122.087 121.223 0.050 0.000 2.056 700 L HA -0.182 4.158 4.340 0.000 0.000 0.207 700 L C 1.966 178.837 176.870 0.001 0.000 1.078 700 L CA 0.996 55.849 54.840 0.021 0.000 0.749 700 L CB -0.483 41.614 42.059 0.062 0.000 0.901 700 L HN 0.179 nan 8.230 nan 0.000 0.433 701 N N -0.698 118.015 118.700 0.022 0.000 2.149 701 N HA -0.248 4.492 4.740 0.000 0.000 0.188 701 N C 1.739 177.133 175.510 -0.194 0.000 1.019 701 N CA 1.310 54.301 53.050 -0.098 0.000 0.857 701 N CB -0.355 38.231 38.487 0.166 0.000 0.997 701 N HN 0.309 nan 8.380 nan 0.000 0.426 702 Y N 1.574 121.815 120.300 -0.100 0.000 2.200 702 Y HA -0.092 4.459 4.550 0.002 0.000 0.290 702 Y C 2.073 177.955 175.900 -0.031 0.000 1.137 702 Y CA 0.946 59.015 58.100 -0.051 0.000 1.163 702 Y CB -0.295 38.182 38.460 0.029 0.000 0.988 702 Y HN -0.047 nan 8.280 nan 0.000 0.518 703 V N -1.283 118.638 119.914 0.013 0.000 3.573 703 V HA 0.030 4.150 4.120 0.000 0.000 0.270 703 V C 0.458 176.596 176.094 0.074 0.000 1.221 703 V CA 0.981 63.318 62.300 0.062 0.000 1.163 703 V CB -0.814 31.066 31.823 0.093 0.000 0.847 703 V HN 0.577 nan 8.190 nan 0.000 0.468 704 Q N -1.994 117.688 119.800 -0.196 0.000 2.504 704 Q HA -0.274 4.066 4.340 0.000 0.000 0.274 704 Q C 0.497 176.532 176.000 0.058 0.000 1.103 704 Q CA 1.423 57.009 55.803 -0.361 0.000 0.962 704 Q CB -2.618 26.148 28.738 0.047 0.000 1.322 704 Q HN 0.814 nan 8.270 nan 0.000 0.500 705 Y N -1.179 119.067 120.300 -0.091 0.000 2.519 705 Y HA -0.039 4.512 4.550 0.001 0.000 0.287 705 Y C 0.241 176.319 175.900 0.295 0.000 1.128 705 Y CA 0.159 58.371 58.100 0.186 0.000 1.282 705 Y CB 0.440 38.962 38.460 0.103 0.000 1.027 705 Y HN 0.253 nan 8.280 nan 0.000 0.551 706 Y N -0.352 120.160 120.300 0.353 0.000 2.975 706 Y HA -0.209 4.340 4.550 -0.001 0.000 0.194 706 Y C -2.362 173.652 175.900 0.189 0.000 1.437 706 Y CA -1.419 56.817 58.100 0.227 0.000 0.863 706 Y CB -1.958 36.601 38.460 0.166 0.000 1.368 706 Y HN 0.081 nan 8.280 nan 0.000 0.365 707 P HA 0.079 nan 4.420 nan 0.000 0.269 707 P C 0.383 177.788 177.300 0.175 0.000 1.217 707 P CA -0.076 63.164 63.100 0.233 0.000 0.783 707 P CB 0.755 32.572 31.700 0.195 0.000 0.898 708 I N 1.085 121.727 120.570 0.119 0.000 2.352 708 I HA 0.120 4.290 4.170 0.000 0.000 0.290 708 I C -0.140 176.013 176.117 0.060 0.000 1.036 708 I CA -0.401 60.937 61.300 0.064 0.000 1.336 708 I CB 0.621 38.627 38.000 0.009 0.000 1.407 708 I HN -0.049 nan 8.210 nan 0.000 0.497 709 V N 7.902 127.851 119.914 0.058 0.000 2.347 709 V HA 0.329 4.449 4.120 0.000 0.000 0.280 709 V C -0.005 176.061 176.094 -0.047 0.000 1.021 709 V CA -0.591 61.736 62.300 0.045 0.000 0.847 709 V CB 1.678 33.573 31.823 0.119 0.000 0.990 709 V HN 0.384 nan 8.190 nan 0.000 0.444 710 V N 5.995 125.831 119.914 -0.130 0.000 2.409 710 V HA 0.476 4.596 4.120 0.000 0.000 0.291 710 V C -0.692 175.118 176.094 -0.474 0.000 1.020 710 V CA -0.566 61.548 62.300 -0.309 0.000 0.848 710 V CB 1.694 33.321 31.823 -0.326 0.000 0.990 710 V HN 0.716 nan 8.190 nan 0.000 0.430 711 F N 5.742 125.201 119.950 -0.819 0.000 2.458 711 F HA 0.733 5.260 4.527 -0.000 0.000 0.336 711 F C -0.913 174.468 175.800 -0.699 0.000 1.114 711 F CA -0.949 56.537 58.000 -0.858 0.000 0.987 711 F CB 1.195 39.268 39.000 -1.546 0.000 1.130 711 F HN 0.359 nan 8.300 nan 0.000 0.458 712 F N 6.923 126.243 119.950 -1.050 0.000 2.404 712 F HA 0.465 4.992 4.527 -0.000 0.000 0.354 712 F C -0.132 175.103 175.800 -0.942 0.000 1.122 712 F CA -0.726 56.812 58.000 -0.771 0.000 1.080 712 F CB 1.070 39.689 39.000 -0.635 0.000 1.131 712 F HN 0.216 nan 8.300 nan 0.000 0.471 713 I N 5.749 126.132 120.570 -0.312 0.000 2.304 713 I HA 0.307 4.477 4.170 0.000 0.000 0.291 713 I C -2.421 173.624 176.117 -0.119 0.000 1.018 713 I CA -2.117 59.087 61.300 -0.160 0.000 1.260 713 I CB 0.930 38.965 38.000 0.058 0.000 1.390 713 I HN 0.284 nan 8.210 nan 0.000 0.475 714 P HA 0.214 nan 4.420 nan 0.000 0.280 714 P C 0.233 177.563 177.300 0.051 0.000 1.244 714 P CA -0.338 62.722 63.100 -0.067 0.000 0.784 714 P CB 1.157 32.802 31.700 -0.092 0.000 0.913 715 E N 1.281 121.526 120.200 0.075 0.000 2.012 715 E HA -0.094 4.256 4.350 0.000 0.000 0.197 715 E C 0.336 177.048 176.600 0.186 0.000 1.007 715 E CA 1.469 57.931 56.400 0.103 0.000 0.816 715 E CB 0.071 29.811 29.700 0.066 0.000 0.762 715 E HN 0.655 nan 8.360 nan 0.000 0.451 716 S N -2.304 113.517 115.700 0.201 0.000 2.615 716 S HA 0.394 4.864 4.470 0.000 0.000 0.269 716 S C 0.144 174.766 174.600 0.035 0.000 1.161 716 S CA -0.984 57.295 58.200 0.132 0.000 0.817 716 S CB 1.604 64.811 63.200 0.012 0.000 1.131 716 S HN 0.044 nan 8.310 nan 0.000 0.467 717 R N 0.479 120.789 120.500 -0.316 0.000 2.083 717 R HA 0.003 4.343 4.340 0.000 0.000 0.237 717 R C -1.046 175.204 176.300 -0.083 0.000 1.137 717 R CA 1.856 57.797 56.100 -0.264 0.000 0.951 717 R CB -1.696 28.362 30.300 -0.403 0.000 0.851 717 R HN 0.499 nan 8.270 nan 0.000 0.434 718 P HA -0.135 nan 4.420 nan 0.000 0.214 718 P C 1.091 178.386 177.300 -0.008 0.000 1.163 718 P CA 1.793 64.872 63.100 -0.035 0.000 0.883 718 P CB -0.092 31.586 31.700 -0.036 0.000 0.788 719 A N -0.822 122.000 122.820 0.004 0.000 1.986 719 A HA -0.201 4.119 4.320 0.000 0.000 0.220 719 A C 2.138 179.736 177.584 0.023 0.000 1.171 719 A CA 1.663 53.711 52.037 0.017 0.000 0.640 719 A CB -1.629 17.388 19.000 0.029 0.000 0.811 719 A HN 0.187 nan 8.150 nan 0.000 0.451 720 L N -0.523 120.722 121.223 0.037 0.000 2.131 720 L HA 0.033 4.373 4.340 0.000 0.000 0.206 720 L C 2.173 179.054 176.870 0.018 0.000 1.087 720 L CA 2.332 57.188 54.840 0.027 0.000 0.767 720 L CB -0.484 41.624 42.059 0.083 0.000 0.917 720 L HN 0.404 nan 8.230 nan 0.000 0.441 721 K N -0.505 119.907 120.400 0.020 0.000 2.097 721 K HA -0.137 4.183 4.320 0.000 0.000 0.206 721 K C 1.956 178.575 176.600 0.032 0.000 1.049 721 K CA 1.198 57.496 56.287 0.018 0.000 0.933 721 K CB -0.146 32.358 32.500 0.006 0.000 0.717 721 K HN 0.443 nan 8.250 nan 0.000 0.442 722 A N 1.578 124.417 122.820 0.032 0.000 1.845 722 A HA -0.187 4.133 4.320 0.000 0.000 0.215 722 A C 2.052 179.696 177.584 0.101 0.000 1.195 722 A CA 1.483 53.548 52.037 0.048 0.000 0.616 722 A CB -0.871 18.140 19.000 0.018 0.000 0.832 722 A HN 0.372 nan 8.150 nan 0.000 0.443 723 L N 0.003 121.280 121.223 0.090 0.000 2.021 723 L HA -0.225 4.115 4.340 0.000 0.000 0.215 723 L C 2.506 179.463 176.870 0.146 0.000 1.074 723 L CA 2.243 57.172 54.840 0.147 0.000 0.760 723 L CB -0.624 41.469 42.059 0.056 0.000 0.889 723 L HN 0.383 nan 8.230 nan 0.000 0.433 724 R N -1.310 119.227 120.500 0.062 0.000 2.075 724 R HA -0.175 4.165 4.340 0.000 0.000 0.232 724 R C 2.296 178.627 176.300 0.051 0.000 1.126 724 R CA 1.368 57.484 56.100 0.027 0.000 0.963 724 R CB -0.359 29.938 30.300 -0.004 0.000 0.858 724 R HN 0.407 nan 8.270 nan 0.000 0.435 725 Q N 0.194 120.044 119.800 0.082 0.000 2.170 725 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 725 Q C 1.544 177.633 176.000 0.148 0.000 0.976 725 Q CA 1.523 57.380 55.803 0.090 0.000 0.858 725 Q CB -0.192 28.599 28.738 0.089 0.000 0.907 725 Q HN 0.535 nan 8.270 nan 0.000 0.433 726 W N -0.714 120.580 121.300 -0.010 0.000 2.494 726 W HA -0.018 4.642 4.660 0.000 0.000 0.286 726 W C 0.660 177.172 176.519 -0.011 0.000 1.218 726 W CA 0.719 58.059 57.345 -0.008 0.000 1.313 726 W CB 0.172 29.633 29.460 0.001 0.000 1.105 726 W HN 0.160 nan 8.180 nan 0.000 0.561 727 L N 0.816 121.941 121.223 -0.165 0.000 2.463 727 L HA 0.264 4.604 4.340 0.000 0.000 0.219 727 L C 1.175 177.934 176.870 -0.186 0.000 1.088 727 L CA 0.474 55.133 54.840 -0.301 0.000 0.849 727 L CB -0.173 41.812 42.059 -0.122 0.000 1.012 727 L HN -0.078 nan 8.230 nan 0.000 0.468 728 A N -0.503 122.257 122.820 -0.100 0.000 3.297 728 A HA 0.439 4.759 4.320 0.000 0.000 0.304 728 A C -1.982 175.572 177.584 -0.050 0.000 0.963 728 A CA -0.905 51.086 52.037 -0.077 0.000 0.935 728 A CB -0.026 18.941 19.000 -0.056 0.000 1.093 728 A HN -0.053 nan 8.150 nan 0.000 0.480 729 P HA -0.199 nan 4.420 nan 0.000 0.215 729 P C 1.479 178.768 177.300 -0.019 0.000 1.157 729 P CA 2.207 65.291 63.100 -0.026 0.000 0.874 729 P CB 0.307 31.983 31.700 -0.041 0.000 0.790 730 A N -1.207 121.596 122.820 -0.030 0.000 2.238 730 A HA 0.110 4.430 4.320 0.000 0.000 0.208 730 A C 1.234 178.807 177.584 -0.018 0.000 1.177 730 A CA 0.123 52.147 52.037 -0.021 0.000 0.804 730 A CB -0.952 18.033 19.000 -0.025 0.000 0.823 730 A HN 0.185 nan 8.150 nan 0.000 0.482 731 S N 0.276 115.964 115.700 -0.020 0.000 2.531 731 S HA 0.452 4.922 4.470 0.000 0.000 0.279 731 S C 0.578 175.173 174.600 -0.009 0.000 1.305 731 S CA 0.328 58.518 58.200 -0.017 0.000 1.058 731 S CB 0.277 63.464 63.200 -0.023 0.000 0.899 731 S HN 0.756 nan 8.310 nan 0.000 0.493 732 R N 4.722 125.218 120.500 -0.007 0.000 2.790 732 R HA 0.568 4.908 4.340 0.000 0.000 0.274 732 R C -0.277 176.023 176.300 -0.000 0.000 1.334 732 R CA -0.586 55.513 56.100 -0.002 0.000 1.543 732 R CB -0.299 30.000 30.300 -0.001 0.000 1.154 732 R HN 0.819 nan 8.270 nan 0.000 0.601 733 R N 0.424 120.925 120.500 0.000 0.000 2.626 733 R HA 0.597 4.937 4.340 0.000 0.000 0.274 733 R C -0.275 176.029 176.300 0.007 0.000 1.031 733 R CA -0.227 55.875 56.100 0.003 0.000 0.898 733 R CB 2.202 32.501 30.300 -0.000 0.000 1.222 733 R HN 0.680 nan 8.270 nan 0.000 0.455 734 S N 0.693 116.401 115.700 0.013 0.000 2.506 734 S HA 0.007 4.477 4.470 0.000 0.000 0.291 734 S C 1.075 175.690 174.600 0.026 0.000 1.230 734 S CA 0.136 58.348 58.200 0.019 0.000 1.107 734 S CB 0.114 63.329 63.200 0.024 0.000 0.942 734 S HN 0.613 nan 8.310 nan 0.000 0.502 735 T N 2.501 117.069 114.554 0.023 0.000 2.977 735 T HA -0.082 4.268 4.350 0.000 0.000 0.271 735 T C 2.021 176.758 174.700 0.061 0.000 1.105 735 T CA 1.303 63.424 62.100 0.035 0.000 1.116 735 T CB -0.071 68.808 68.868 0.019 0.000 0.878 735 T HN 0.700 nan 8.240 nan 0.000 0.509 736 R N 0.433 120.961 120.500 0.045 0.000 2.064 736 R HA 0.090 4.430 4.340 0.000 0.000 0.221 736 R C 3.000 179.353 176.300 0.088 0.000 1.136 736 R CA 1.111 57.243 56.100 0.053 0.000 0.980 736 R CB -0.241 30.073 30.300 0.023 0.000 0.876 736 R HN 0.216 nan 8.270 nan 0.000 0.437 737 R N 0.932 121.470 120.500 0.064 0.000 2.127 737 R HA -0.051 4.289 4.340 0.000 0.000 0.238 737 R C 2.147 178.493 176.300 0.077 0.000 1.134 737 R CA 1.727 57.867 56.100 0.066 0.000 0.975 737 R CB -1.458 28.870 30.300 0.046 0.000 0.865 737 R HN 0.266 nan 8.270 nan 0.000 0.447 738 L N -1.698 119.569 121.223 0.073 0.000 2.109 738 L HA -0.027 4.313 4.340 0.000 0.000 0.207 738 L C 2.650 179.566 176.870 0.076 0.000 1.086 738 L CA 1.394 56.267 54.840 0.056 0.000 0.760 738 L CB -0.391 41.683 42.059 0.025 0.000 0.910 738 L HN 0.519 nan 8.230 nan 0.000 0.437 739 Y N 0.717 121.019 120.300 0.004 0.000 2.145 739 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 739 Y C 2.551 178.475 175.900 0.040 0.000 1.145 739 Y CA 1.615 59.722 58.100 0.012 0.000 1.148 739 Y CB -0.128 38.335 38.460 0.005 0.000 0.981 739 Y HN 0.108 nan 8.280 nan 0.000 0.507 740 A N 0.151 123.136 122.820 0.275 0.000 1.933 740 A HA -0.262 4.058 4.320 0.000 0.000 0.218 740 A C 2.220 179.860 177.584 0.093 0.000 1.175 740 A CA 2.424 54.573 52.037 0.187 0.000 0.628 740 A CB -1.558 17.537 19.000 0.157 0.000 0.814 740 A HN 0.627 nan 8.150 nan 0.000 0.444 741 Q N -0.881 118.969 119.800 0.082 0.000 2.084 741 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 741 Q C 2.469 178.528 176.000 0.098 0.000 0.978 741 Q CA 2.611 58.463 55.803 0.082 0.000 0.844 741 Q CB -1.357 27.426 28.738 0.075 0.000 0.898 741 Q HN 1.186 nan 8.270 nan 0.000 0.426 742 A N 0.300 123.158 122.820 0.064 0.000 1.933 742 A HA -0.248 4.072 4.320 0.000 0.000 0.218 742 A C 2.237 179.921 177.584 0.166 0.000 1.175 742 A CA 1.700 53.842 52.037 0.174 0.000 0.628 742 A CB -0.381 18.595 19.000 -0.041 0.000 0.814 742 A HN 0.724 nan 8.150 nan 0.000 0.444 743 Q N -0.788 119.004 119.800 -0.013 0.000 2.084 743 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 743 Q C 2.402 178.378 176.000 -0.040 0.000 0.978 743 Q CA 1.974 57.761 55.803 -0.027 0.000 0.844 743 Q CB -0.177 28.559 28.738 -0.004 0.000 0.898 743 Q HN 0.593 nan 8.270 nan 0.000 0.426 744 K N 0.748 121.152 120.400 0.007 0.000 2.057 744 K HA -0.092 4.228 4.320 0.000 0.000 0.207 744 K C 1.989 178.575 176.600 -0.023 0.000 1.049 744 K CA 0.845 57.136 56.287 0.006 0.000 0.931 744 K CB -0.626 31.938 32.500 0.106 0.000 0.714 744 K HN 0.312 nan 8.250 nan 0.000 0.440 745 L N 0.083 121.330 121.223 0.039 0.000 2.046 745 L HA -0.040 4.300 4.340 0.000 0.000 0.208 745 L C 3.062 179.824 176.870 -0.180 0.000 1.077 745 L CA 2.104 56.960 54.840 0.026 0.000 0.747 745 L CB -0.491 41.688 42.059 0.201 0.000 0.896 745 L HN 0.305 nan 8.230 nan 0.000 0.432 746 R N 0.044 120.384 120.500 -0.267 0.000 2.081 746 R HA -0.188 4.152 4.340 0.000 0.000 0.235 746 R C 2.629 178.746 176.300 -0.306 0.000 1.131 746 R CA 1.681 57.567 56.100 -0.357 0.000 0.960 746 R CB -0.061 30.118 30.300 -0.201 0.000 0.856 746 R HN 0.021 nan 8.270 nan 0.000 0.436 747 K N -0.379 119.822 120.400 -0.331 0.000 1.985 747 K HA -0.160 4.160 4.320 0.000 0.000 0.210 747 K C 1.562 177.917 176.600 -0.409 0.000 1.047 747 K CA 2.194 58.204 56.287 -0.462 0.000 0.932 747 K CB -0.474 31.535 32.500 -0.818 0.000 0.716 747 K HN 0.702 nan 8.250 nan 0.000 0.439 748 H N -1.765 117.255 119.070 -0.085 0.000 2.705 748 H HA 0.381 4.937 4.556 -0.000 0.000 0.269 748 H C 1.496 176.786 175.328 -0.064 0.000 0.998 748 H CA 0.503 56.519 56.048 -0.054 0.000 1.193 748 H CB 0.805 30.556 29.762 -0.018 0.000 1.485 748 H HN 0.199 nan 8.280 nan 0.000 0.521 749 S N -0.784 114.823 115.700 -0.155 0.000 2.666 749 S HA 0.033 4.503 4.470 0.000 0.000 0.239 749 S C 1.724 175.761 174.600 -0.939 0.000 1.031 749 S CA -0.023 57.960 58.200 -0.361 0.000 1.015 749 S CB 0.474 63.548 63.200 -0.210 0.000 0.981 749 S HN 0.223 nan 8.310 nan 0.000 0.547 750 S N 2.431 117.553 115.700 -0.965 0.000 2.408 750 S HA -0.283 4.187 4.470 0.000 0.000 0.241 750 S C 1.861 175.934 174.600 -0.879 0.000 1.080 750 S CA 2.188 59.673 58.200 -1.191 0.000 1.109 750 S CB -0.623 62.281 63.200 -0.494 0.000 0.966 750 S HN 0.874 nan 8.310 nan 0.000 0.449 751 H N 0.373 119.168 119.070 -0.458 0.000 2.518 751 H HA 0.043 4.599 4.556 -0.000 0.000 0.289 751 H C 1.618 176.848 175.328 -0.164 0.000 1.051 751 H CA 1.064 56.971 56.048 -0.236 0.000 1.280 751 H CB -0.524 29.154 29.762 -0.141 0.000 1.380 751 H HN 0.406 nan 8.280 nan 0.000 0.566 752 L N 0.243 121.045 121.223 -0.702 0.000 2.592 752 L HA 0.126 4.466 4.340 0.000 0.000 0.227 752 L C 0.026 176.937 176.870 0.068 0.000 1.127 752 L CA -0.352 54.304 54.840 -0.307 0.000 0.884 752 L CB -0.038 41.818 42.059 -0.338 0.000 1.065 752 L HN -0.041 nan 8.230 nan 0.000 0.457 753 F N 0.397 120.273 119.950 -0.122 0.000 2.412 753 F HA 0.122 4.649 4.527 -0.000 0.000 0.348 753 F C 1.695 177.473 175.800 -0.037 0.000 1.102 753 F CA -0.947 57.012 58.000 -0.069 0.000 1.196 753 F CB 0.698 39.647 39.000 -0.084 0.000 1.144 753 F HN -0.110 nan 8.300 nan 0.000 0.541 754 T N -0.571 114.079 114.554 0.160 0.000 3.022 754 T HA 0.647 4.997 4.350 0.000 0.000 0.250 754 T C 0.236 174.957 174.700 0.034 0.000 1.060 754 T CA 0.418 62.562 62.100 0.074 0.000 1.013 754 T CB -0.010 68.884 68.868 0.043 0.000 0.982 754 T HN 0.693 nan 8.240 nan 0.000 0.508 755 A N 1.055 123.885 122.820 0.016 0.000 2.594 755 A HA 0.665 4.985 4.320 0.000 0.000 0.296 755 A C -0.318 177.206 177.584 -0.099 0.000 1.061 755 A CA -0.541 51.473 52.037 -0.039 0.000 0.689 755 A CB 1.239 20.189 19.000 -0.084 0.000 1.280 755 A HN 0.571 nan 8.150 nan 0.000 0.406 756 T N -0.717 113.800 114.554 -0.061 0.000 2.887 756 T HA 0.824 5.174 4.350 0.000 0.000 0.288 756 T C -0.668 173.960 174.700 -0.121 0.000 1.021 756 T CA -0.571 61.478 62.100 -0.084 0.000 1.000 756 T CB 0.978 69.906 68.868 0.101 0.000 1.034 756 T HN 0.671 nan 8.240 nan 0.000 0.467 757 I N 2.846 123.297 120.570 -0.199 0.000 2.548 757 I HA 0.372 4.542 4.170 0.000 0.000 0.287 757 I C -2.726 173.413 176.117 0.037 0.000 1.103 757 I CA -2.740 58.519 61.300 -0.070 0.000 1.049 757 I CB 2.996 40.954 38.000 -0.070 0.000 1.232 757 I HN 0.449 nan 8.210 nan 0.000 0.429 758 P HA 0.225 nan 4.420 nan 0.000 0.276 758 P C -0.714 176.653 177.300 0.111 0.000 1.253 758 P CA -0.164 62.983 63.100 0.079 0.000 0.766 758 P CB 0.427 32.173 31.700 0.076 0.000 0.845 759 L N 2.583 123.825 121.223 0.031 0.000 2.342 759 L HA 0.323 4.663 4.340 0.000 0.000 0.285 759 L C 1.331 178.222 176.870 0.035 0.000 1.095 759 L CA 0.170 54.993 54.840 -0.028 0.000 0.843 759 L CB -0.465 41.471 42.059 -0.206 0.000 1.201 759 L HN 0.467 nan 8.230 nan 0.000 0.445 760 N N 3.020 121.780 118.700 0.099 0.000 2.696 760 N HA 0.599 5.339 4.740 0.000 0.000 0.308 760 N C 0.255 175.818 175.510 0.088 0.000 1.915 760 N CA 0.136 53.236 53.050 0.083 0.000 0.906 760 N CB 1.245 39.781 38.487 0.082 0.000 1.284 760 N HN 0.860 nan 8.380 nan 0.000 0.488 761 G N -0.809 108.042 108.800 0.085 0.000 2.270 761 G HA2 0.250 4.210 3.960 0.000 0.000 0.268 761 G HA3 0.250 4.210 3.960 0.000 0.000 0.268 761 G C 0.396 175.366 174.900 0.117 0.000 1.312 761 G CA 0.712 45.855 45.100 0.072 0.000 1.050 761 G HN 1.206 nan 8.290 nan 0.000 0.474 762 T N -1.877 112.723 114.554 0.078 0.000 3.145 762 T HA 0.585 4.935 4.350 0.000 0.000 0.281 762 T C 0.989 175.800 174.700 0.185 0.000 1.003 762 T CA 1.103 63.275 62.100 0.119 0.000 0.901 762 T CB -0.109 68.643 68.868 -0.194 0.000 1.112 762 T HN 1.736 nan 8.240 nan 0.000 0.535 763 S N 1.606 117.395 115.700 0.149 0.000 2.669 763 S HA 0.325 4.795 4.470 0.000 0.000 0.270 763 S C 0.803 175.445 174.600 0.070 0.000 1.225 763 S CA -0.274 57.993 58.200 0.113 0.000 0.991 763 S CB 1.020 64.255 63.200 0.057 0.000 0.987 763 S HN 0.319 nan 8.310 nan 0.000 0.552 764 D N -0.062 120.328 120.400 -0.018 0.000 2.371 764 D HA -0.020 4.620 4.640 0.000 0.000 0.234 764 D C 1.111 177.291 176.300 -0.199 0.000 1.049 764 D CA 0.369 54.264 54.000 -0.176 0.000 0.907 764 D CB -0.850 39.890 40.800 -0.099 0.000 0.891 764 D HN 0.479 nan 8.370 nan 0.000 0.531 765 T N 0.462 114.971 114.554 -0.075 0.000 2.674 765 T HA -0.144 4.206 4.350 0.000 0.000 0.265 765 T C 1.624 176.344 174.700 0.032 0.000 1.039 765 T CA 1.739 63.841 62.100 0.004 0.000 1.150 765 T CB -0.496 68.419 68.868 0.078 0.000 0.864 765 T HN 0.551 nan 8.240 nan 0.000 0.427 766 W N 0.609 121.980 121.300 0.119 0.000 2.350 766 W HA -0.181 4.478 4.660 -0.000 0.000 0.289 766 W C 1.985 178.626 176.519 0.202 0.000 1.215 766 W CA 0.596 58.042 57.345 0.168 0.000 1.236 766 W CB -1.256 28.306 29.460 0.170 0.000 1.130 766 W HN 0.275 nan 8.180 nan 0.000 0.541 767 Y N 2.560 122.330 120.300 -0.883 0.000 2.263 767 Y HA -0.189 4.361 4.550 0.000 0.000 0.292 767 Y C 2.860 178.578 175.900 -0.304 0.000 1.130 767 Y CA 2.379 59.973 58.100 -0.843 0.000 1.179 767 Y CB -0.637 37.087 38.460 -1.226 0.000 0.998 767 Y HN -0.141 nan 8.280 nan 0.000 0.532 768 Q N 0.553 120.225 119.800 -0.214 0.000 1.993 768 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 768 Q C 2.178 178.106 176.000 -0.121 0.000 0.984 768 Q CA 2.026 57.733 55.803 -0.160 0.000 0.837 768 Q CB -0.568 28.130 28.738 -0.066 0.000 0.902 768 Q HN 0.611 nan 8.270 nan 0.000 0.423 769 E N 0.517 120.699 120.200 -0.031 0.000 2.097 769 E HA -0.211 4.139 4.350 0.000 0.000 0.196 769 E C 1.986 178.581 176.600 -0.009 0.000 1.000 769 E CA 0.915 57.319 56.400 0.007 0.000 0.804 769 E CB -0.167 29.575 29.700 0.071 0.000 0.740 769 E HN 0.088 nan 8.360 nan 0.000 0.454 770 L N 1.673 122.909 121.223 0.021 0.000 1.971 770 L HA -0.255 4.085 4.340 0.000 0.000 0.215 770 L C 1.829 178.634 176.870 -0.109 0.000 1.072 770 L CA 2.003 56.853 54.840 0.016 0.000 0.758 770 L CB -0.362 41.785 42.059 0.145 0.000 0.889 770 L HN -0.072 nan 8.230 nan 0.000 0.433 771 K N -0.721 119.531 120.400 -0.247 0.000 2.103 771 K HA -0.150 4.170 4.320 0.000 0.000 0.207 771 K C 2.021 178.566 176.600 -0.092 0.000 1.048 771 K CA 1.390 57.551 56.287 -0.210 0.000 0.930 771 K CB -0.385 31.932 32.500 -0.304 0.000 0.716 771 K HN 0.544 nan 8.250 nan 0.000 0.444 772 A N 1.264 124.034 122.820 -0.083 0.000 1.930 772 A HA -0.111 4.209 4.320 0.000 0.000 0.217 772 A C 2.059 179.618 177.584 -0.042 0.000 1.175 772 A CA 1.121 53.129 52.037 -0.049 0.000 0.627 772 A CB -0.439 18.536 19.000 -0.041 0.000 0.815 772 A HN 0.171 nan 8.150 nan 0.000 0.443 773 I N -0.321 120.221 120.570 -0.047 0.000 2.315 773 I HA -0.226 3.944 4.170 0.000 0.000 0.248 773 I C 2.194 178.280 176.117 -0.053 0.000 1.117 773 I CA 1.039 62.310 61.300 -0.047 0.000 1.404 773 I CB -0.229 37.740 38.000 -0.052 0.000 1.071 773 I HN 0.323 nan 8.210 nan 0.000 0.419 774 I N 0.344 120.881 120.570 -0.055 0.000 2.202 774 I HA -0.253 3.917 4.170 0.000 0.000 0.242 774 I C 2.593 178.670 176.117 -0.067 0.000 1.091 774 I CA 1.328 62.581 61.300 -0.080 0.000 1.368 774 I CB -0.405 37.553 38.000 -0.070 0.000 1.058 774 I HN 0.125 nan 8.210 nan 0.000 0.410 775 R N 0.339 120.826 120.500 -0.022 0.000 2.148 775 R HA -0.169 4.171 4.340 0.000 0.000 0.227 775 R C 2.156 178.445 176.300 -0.019 0.000 1.103 775 R CA 1.098 57.200 56.100 0.002 0.000 0.983 775 R CB -0.203 30.105 30.300 0.014 0.000 0.874 775 R HN 0.487 nan 8.270 nan 0.000 0.451 776 E N 1.242 121.423 120.200 -0.033 0.000 2.014 776 E HA -0.168 4.182 4.350 0.000 0.000 0.190 776 E C 1.703 178.272 176.600 -0.052 0.000 0.980 776 E CA 0.796 57.172 56.400 -0.041 0.000 0.807 776 E CB 0.144 29.819 29.700 -0.041 0.000 0.770 776 E HN 0.294 nan 8.360 nan 0.000 0.451 777 Q N 0.068 119.834 119.800 -0.056 0.000 2.439 777 Q HA -0.206 4.134 4.340 0.000 0.000 0.211 777 Q C 1.952 177.909 176.000 -0.072 0.000 0.978 777 Q CA 1.069 56.832 55.803 -0.066 0.000 0.897 777 Q CB -0.033 28.670 28.738 -0.058 0.000 0.956 777 Q HN 0.223 nan 8.270 nan 0.000 0.483 778 Q N 0.639 120.405 119.800 -0.056 0.000 2.297 778 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 778 Q C 1.729 177.679 176.000 -0.082 0.000 0.962 778 Q CA 1.760 57.534 55.803 -0.047 0.000 0.879 778 Q CB -0.059 28.695 28.738 0.028 0.000 0.947 778 Q HN 0.394 nan 8.270 nan 0.000 0.462 779 T N -3.012 111.495 114.554 -0.078 0.000 3.065 779 T HA 0.234 4.584 4.350 0.000 0.000 0.252 779 T C 0.589 175.222 174.700 -0.111 0.000 1.099 779 T CA -0.387 61.660 62.100 -0.088 0.000 1.063 779 T CB 0.025 68.852 68.868 -0.069 0.000 0.948 779 T HN 0.091 nan 8.240 nan 0.000 0.506 780 R N 3.033 123.460 120.500 -0.121 0.000 2.537 780 R HA 0.250 4.590 4.340 0.000 0.000 0.280 780 R C -2.412 173.770 176.300 -0.196 0.000 1.058 780 R CA -1.458 54.550 56.100 -0.153 0.000 1.057 780 R CB 0.022 30.232 30.300 -0.151 0.000 0.973 780 R HN 0.345 nan 8.270 nan 0.000 0.438 781 P HA 0.078 nan 4.420 nan 0.000 0.276 781 P C -0.338 176.719 177.300 -0.405 0.000 1.235 781 P CA 0.134 63.063 63.100 -0.285 0.000 0.772 781 P CB 0.557 32.078 31.700 -0.298 0.000 0.871 782 I N -0.886 119.463 120.570 -0.368 0.000 2.863 782 I HA 0.541 4.711 4.170 0.000 0.000 0.311 782 I C -0.263 175.602 176.117 -0.421 0.000 1.026 782 I CA -1.699 59.316 61.300 -0.476 0.000 1.077 782 I CB 1.226 39.063 38.000 -0.271 0.000 1.262 782 I HN 0.200 nan 8.210 nan 0.000 0.461 783 W N 1.500 122.621 121.300 -0.298 0.000 2.158 783 W HA 0.473 5.132 4.660 -0.001 0.000 0.339 783 W C 0.581 177.148 176.519 0.081 0.000 1.294 783 W CA 0.326 57.601 57.345 -0.117 0.000 1.231 783 W CB 0.760 30.159 29.460 -0.102 0.000 1.143 783 W HN 0.635 nan 8.180 nan 0.000 0.571 784 T N 0.728 115.504 114.554 0.371 0.000 2.957 784 T HA 0.515 4.865 4.350 0.000 0.000 0.336 784 T C -0.930 173.903 174.700 0.222 0.000 1.462 784 T CA -0.680 61.582 62.100 0.271 0.000 1.073 784 T CB 0.534 69.518 68.868 0.194 0.000 1.319 784 T HN 0.660 nan 8.240 nan 0.000 0.485 785 A N 3.067 125.998 122.820 0.185 0.000 2.548 785 A HA 0.421 4.741 4.320 0.000 0.000 0.247 785 A C 0.562 178.223 177.584 0.128 0.000 1.067 785 A CA 0.122 52.250 52.037 0.152 0.000 0.757 785 A CB -0.202 18.882 19.000 0.140 0.000 0.996 785 A HN 0.888 nan 8.150 nan 0.000 0.504 786 E N 0.000 120.272 120.200 0.120 0.000 2.725 786 E HA 0.000 4.350 4.350 0.000 0.000 0.291 786 E CA 0.000 56.459 56.400 0.099 0.000 0.976 786 E CB 0.000 29.764 29.700 0.106 0.000 0.812 786 E HN 0.000 nan 8.360 nan 0.000 0.440