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 1hw8_1_D DATA FIRST_RESID 488 DATA SEQUENCE HERGVSIRRQ LLSKKLSEPS SLQYLPYRDY NYSLVMGACC ENVIGYMPIP DATA SEQUENCE VGVAGPLCLD EKEFQVPMAT TEGCLVASTN RGCRAIGLGG GASSRVLADG DATA SEQUENCE MTRGPVVRLP RACDSAEVKA WLETSEGFAV IKEAFDSTSR FARLQKLHTS DATA SEQUENCE IAGRNLYIRF QSRSGDAMGM NMISKGTEKA LSKLHEYFPE MQILAVSGNY DATA SEQUENCE CTDKKPAAIN WIEGRGKSVV CEAVIPAKVV REVLKTTTEA MIEVNINKNL DATA SEQUENCE VGSAMAGSIG GYNAHAANIV TAIYIACGQD AAQNVGSSNC ITLMEASGPT DATA SEQUENCE NEDLYISCTM PSIEIGTVGG GTNLLPQQAC LQMLGVQGAC KDNPGENARQ DATA SEQUENCE LARIVCGTVM AGELSLMAAL AA 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 488 H HA 0.000 nan 4.556 nan 0.000 0.296 488 H C 0.000 175.363 175.328 0.058 0.000 0.993 488 H CA 0.000 56.098 56.048 0.083 0.000 1.023 488 H CB 0.000 29.867 29.762 0.176 0.000 1.292 489 E N 1.860 122.228 120.200 0.280 0.000 2.118 489 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 489 E C 2.104 178.806 176.600 0.170 0.000 0.992 489 E CA 1.309 57.855 56.400 0.243 0.000 0.804 489 E CB 0.239 30.095 29.700 0.260 0.000 0.741 489 E HN 0.249 nan 8.360 nan 0.000 0.458 490 R N -0.530 120.040 120.500 0.116 0.000 2.115 490 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 490 R C 2.313 178.629 176.300 0.026 0.000 1.111 490 R CA 1.263 57.409 56.100 0.077 0.000 0.976 490 R CB -0.344 29.985 30.300 0.048 0.000 0.870 490 R HN 0.247 nan 8.270 nan 0.000 0.445 491 G N -0.243 108.555 108.800 -0.004 0.000 2.408 491 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 491 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 491 G C 1.322 176.179 174.900 -0.072 0.000 1.150 491 G CA 0.704 45.778 45.100 -0.044 0.000 0.776 491 G HN 0.207 nan 8.290 nan 0.000 0.542 492 V N 0.596 120.452 119.914 -0.097 0.000 2.453 492 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 492 V C 2.984 178.977 176.094 -0.168 0.000 1.048 492 V CA 2.035 64.237 62.300 -0.165 0.000 1.049 492 V CB -0.092 31.556 31.823 -0.291 0.000 0.672 492 V HN 0.466 nan 8.190 nan 0.000 0.457 493 S N -0.273 115.377 115.700 -0.083 0.000 2.368 493 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 493 S C 1.921 176.441 174.600 -0.134 0.000 1.030 493 S CA 1.660 59.767 58.200 -0.154 0.000 0.999 493 S CB -0.296 62.942 63.200 0.064 0.000 0.844 493 S HN 0.515 nan 8.310 nan 0.000 0.459 494 I N 0.913 121.437 120.570 -0.076 0.000 2.252 494 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 494 I C 2.762 178.830 176.117 -0.081 0.000 1.102 494 I CA 1.349 62.610 61.300 -0.065 0.000 1.385 494 I CB -0.347 37.628 38.000 -0.043 0.000 1.064 494 I HN 0.300 nan 8.210 nan 0.000 0.414 495 R N 1.207 121.652 120.500 -0.092 0.000 2.096 495 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 495 R C 2.424 178.661 176.300 -0.106 0.000 1.127 495 R CA 1.403 57.450 56.100 -0.088 0.000 0.968 495 R CB -0.100 30.148 30.300 -0.087 0.000 0.861 495 R HN 0.230 nan 8.270 nan 0.000 0.440 496 R N -0.023 120.383 120.500 -0.157 0.000 2.081 496 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 496 R C 2.473 178.692 176.300 -0.135 0.000 1.131 496 R CA 1.981 57.972 56.100 -0.182 0.000 0.960 496 R CB -0.171 29.938 30.300 -0.319 0.000 0.856 496 R HN 0.433 nan 8.270 nan 0.000 0.436 497 Q N 0.310 120.037 119.800 -0.121 0.000 2.079 497 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 497 Q C 2.237 178.200 176.000 -0.062 0.000 0.974 497 Q CA 1.149 56.901 55.803 -0.084 0.000 0.840 497 Q CB -0.042 28.655 28.738 -0.068 0.000 0.898 497 Q HN 0.361 nan 8.270 nan 0.000 0.430 498 L N 0.216 121.404 121.223 -0.059 0.000 2.027 498 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 498 L C 2.417 179.261 176.870 -0.044 0.000 1.074 498 L CA 0.574 55.387 54.840 -0.045 0.000 0.745 498 L CB -0.517 41.517 42.059 -0.042 0.000 0.898 498 L HN 0.271 nan 8.230 nan 0.000 0.433 499 L N -0.576 120.615 121.223 -0.053 0.000 2.079 499 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 499 L C 2.638 179.482 176.870 -0.043 0.000 1.081 499 L CA 1.757 56.569 54.840 -0.047 0.000 0.752 499 L CB -0.697 41.328 42.059 -0.057 0.000 0.896 499 L HN 0.078 nan 8.230 nan 0.000 0.433 500 S N -0.664 115.006 115.700 -0.051 0.000 2.387 500 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 500 S C 1.908 176.489 174.600 -0.031 0.000 1.035 500 S CA 1.610 59.784 58.200 -0.044 0.000 1.014 500 S CB -0.239 62.930 63.200 -0.051 0.000 0.836 500 S HN 0.575 nan 8.310 nan 0.000 0.466 501 K N 0.376 120.758 120.400 -0.030 0.000 2.283 501 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 501 K C 1.544 178.132 176.600 -0.019 0.000 1.048 501 K CA 0.903 57.176 56.287 -0.023 0.000 0.948 501 K CB -0.023 32.463 32.500 -0.022 0.000 0.742 501 K HN 0.330 nan 8.250 nan 0.000 0.458 502 K N 0.473 120.861 120.400 -0.021 0.000 2.374 502 K HA 0.173 4.492 4.320 -0.000 0.000 0.196 502 K C 0.158 176.748 176.600 -0.015 0.000 1.023 502 K CA 0.004 56.281 56.287 -0.017 0.000 1.103 502 K CB 0.319 32.808 32.500 -0.018 0.000 0.848 502 K HN 0.010 nan 8.250 nan 0.000 0.528 503 L N 0.698 121.912 121.223 -0.016 0.000 2.360 503 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 503 L C 1.565 178.429 176.870 -0.010 0.000 1.057 503 L CA -0.450 54.382 54.840 -0.013 0.000 0.803 503 L CB 1.657 43.706 42.059 -0.015 0.000 1.207 503 L HN 0.031 nan 8.230 nan 0.000 0.445 504 S N -0.120 115.575 115.700 -0.007 0.000 2.446 504 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 504 S C 0.591 175.189 174.600 -0.004 0.000 1.016 504 S CA 0.251 58.448 58.200 -0.005 0.000 0.943 504 S CB -0.056 63.142 63.200 -0.004 0.000 0.786 504 S HN 0.700 nan 8.310 nan 0.000 0.508 505 E N 2.326 122.524 120.200 -0.003 0.000 3.167 505 E HA 0.241 4.590 4.350 -0.000 0.000 0.212 505 E C -2.087 174.513 176.600 0.000 0.000 1.143 505 E CA -2.091 54.310 56.400 0.001 0.000 1.002 505 E CB 1.418 31.121 29.700 0.005 0.000 1.315 505 E HN 0.376 nan 8.360 nan 0.000 0.422 506 P HA -0.234 nan 4.420 nan 0.000 0.219 506 P C 1.413 178.709 177.300 -0.008 0.000 1.146 506 P CA 1.242 64.335 63.100 -0.012 0.000 0.808 506 P CB 0.267 31.958 31.700 -0.015 0.000 0.779 507 S N -0.002 115.701 115.700 0.005 0.000 2.507 507 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 507 S C 2.074 176.697 174.600 0.039 0.000 0.988 507 S CA 1.073 59.283 58.200 0.017 0.000 0.944 507 S CB -1.387 61.831 63.200 0.029 0.000 0.762 507 S HN 0.334 nan 8.310 nan 0.000 0.526 508 S N 1.947 117.667 115.700 0.033 0.000 2.400 508 S HA -0.037 4.433 4.470 -0.000 0.000 0.232 508 S C 1.645 176.275 174.600 0.050 0.000 1.025 508 S CA 0.856 59.086 58.200 0.050 0.000 0.993 508 S CB -0.749 62.465 63.200 0.024 0.000 0.808 508 S HN 0.388 nan 8.310 nan 0.000 0.478 509 L N 1.835 123.062 121.223 0.007 0.000 2.275 509 L HA 0.066 4.406 4.340 -0.000 0.000 0.215 509 L C 2.746 179.599 176.870 -0.030 0.000 1.119 509 L CA 1.293 56.118 54.840 -0.025 0.000 0.790 509 L CB -1.229 40.789 42.059 -0.068 0.000 0.919 509 L HN 0.428 nan 8.230 nan 0.000 0.443 510 Q N -1.750 118.034 119.800 -0.028 0.000 2.152 510 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 510 Q C 1.460 177.330 176.000 -0.218 0.000 0.985 510 Q CA 1.816 57.547 55.803 -0.120 0.000 0.863 510 Q CB -0.174 28.471 28.738 -0.154 0.000 0.904 510 Q HN 0.512 nan 8.270 nan 0.000 0.422 511 Y N -0.601 119.693 120.300 -0.011 0.000 2.466 511 Y HA 0.104 4.654 4.550 -0.000 0.000 0.272 511 Y C 0.187 176.064 175.900 -0.037 0.000 1.169 511 Y CA -0.380 57.711 58.100 -0.016 0.000 1.285 511 Y CB 0.594 39.046 38.460 -0.013 0.000 1.078 511 Y HN 0.062 nan 8.280 nan 0.000 0.523 512 L N 3.063 124.309 121.223 0.039 0.000 2.259 512 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 512 L C -2.624 174.199 176.870 -0.078 0.000 1.051 512 L CA -2.357 52.465 54.840 -0.031 0.000 0.824 512 L CB 0.263 42.300 42.059 -0.037 0.000 1.206 512 L HN -0.198 nan 8.230 nan 0.000 0.429 513 P HA 0.096 nan 4.420 nan 0.000 0.268 513 P C -0.972 176.115 177.300 -0.355 0.000 1.208 513 P CA 0.410 63.298 63.100 -0.354 0.000 0.777 513 P CB 0.254 31.508 31.700 -0.744 0.000 0.875 514 Y N -1.166 119.005 120.300 -0.215 0.000 2.604 514 Y HA 0.313 4.863 4.550 -0.000 0.000 0.304 514 Y C 0.319 176.448 175.900 0.382 0.000 0.937 514 Y CA -0.548 57.632 58.100 0.134 0.000 0.999 514 Y CB 0.028 38.537 38.460 0.083 0.000 1.428 514 Y HN -0.018 nan 8.280 nan 0.000 0.586 515 R N 3.274 123.470 120.500 -0.507 0.000 2.543 515 R HA 0.094 4.433 4.340 -0.000 0.000 0.277 515 R C -0.550 175.763 176.300 0.021 0.000 1.074 515 R CA 0.805 56.655 56.100 -0.415 0.000 1.076 515 R CB -0.044 29.979 30.300 -0.462 0.000 0.993 515 R HN 0.502 nan 8.270 nan 0.000 0.459 516 D N 1.195 121.614 120.400 0.032 0.000 2.746 516 D HA -0.272 4.367 4.640 -0.000 0.000 0.241 516 D C -0.850 175.477 176.300 0.045 0.000 1.140 516 D CA 1.104 55.127 54.000 0.039 0.000 0.707 516 D CB -1.252 39.556 40.800 0.013 0.000 1.034 516 D HN 0.501 nan 8.370 nan 0.000 0.423 517 Y N 0.886 121.105 120.300 -0.134 0.000 2.492 517 Y HA 0.242 4.792 4.550 -0.000 0.000 0.346 517 Y C -0.185 175.444 175.900 -0.453 0.000 0.997 517 Y CA -1.289 56.581 58.100 -0.385 0.000 1.025 517 Y CB 0.993 39.101 38.460 -0.588 0.000 1.263 517 Y HN -0.019 nan 8.280 nan 0.000 0.454 518 N N 5.289 123.309 118.700 -1.134 0.000 2.744 518 N HA -0.052 4.688 4.740 -0.000 0.000 0.290 518 N C -0.124 175.023 175.510 -0.606 0.000 1.206 518 N CA 0.223 52.827 53.050 -0.743 0.000 1.119 518 N CB -0.383 37.707 38.487 -0.660 0.000 1.449 518 N HN 0.761 nan 8.380 nan 0.000 0.514 519 Y N 0.726 120.973 120.300 -0.088 0.000 2.571 519 Y HA -0.173 4.376 4.550 -0.000 0.000 0.294 519 Y C 2.508 178.267 175.900 -0.234 0.000 1.141 519 Y CA 0.728 58.842 58.100 0.023 0.000 1.308 519 Y CB 0.052 38.609 38.460 0.161 0.000 1.002 519 Y HN 0.465 nan 8.280 nan 0.000 0.551 520 S N 0.018 115.495 115.700 -0.371 0.000 2.382 520 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 520 S C 1.762 176.281 174.600 -0.134 0.000 1.027 520 S CA 1.170 59.111 58.200 -0.430 0.000 0.991 520 S CB -0.783 62.212 63.200 -0.342 0.000 0.823 520 S HN 0.521 nan 8.310 nan 0.000 0.469 521 L N 0.770 121.927 121.223 -0.109 0.000 2.313 521 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 521 L C 2.399 179.279 176.870 0.017 0.000 1.119 521 L CA 0.351 55.160 54.840 -0.051 0.000 0.809 521 L CB -0.377 41.629 42.059 -0.089 0.000 0.933 521 L HN 0.249 nan 8.230 nan 0.000 0.449 522 V N -1.367 118.591 119.914 0.074 0.000 2.331 522 V HA -0.055 4.065 4.120 -0.000 0.000 0.242 522 V C 1.482 177.660 176.094 0.141 0.000 1.034 522 V CA 0.601 62.990 62.300 0.148 0.000 1.027 522 V CB -0.193 31.803 31.823 0.287 0.000 0.667 522 V HN 0.215 nan 8.190 nan 0.000 0.457 523 M N 0.630 120.331 119.600 0.168 0.000 2.251 523 M HA 0.181 4.660 4.480 -0.000 0.000 0.343 523 M C 1.411 177.780 176.300 0.114 0.000 1.245 523 M CA 1.208 56.606 55.300 0.163 0.000 1.061 523 M CB -0.794 31.954 32.600 0.246 0.000 1.723 523 M HN 0.547 nan 8.290 nan 0.000 0.449 524 G N 2.539 111.394 108.800 0.091 0.000 2.179 524 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.257 524 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.257 524 G C 0.505 175.437 174.900 0.054 0.000 1.010 524 G CA 0.842 45.981 45.100 0.065 0.000 0.736 524 G HN 1.105 nan 8.290 nan 0.000 0.513 525 A N -2.895 119.960 122.820 0.058 0.000 1.570 525 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 525 A C 1.711 179.322 177.584 0.045 0.000 1.855 525 A CA 1.559 53.623 52.037 0.045 0.000 1.415 525 A CB -0.274 18.749 19.000 0.039 0.000 1.376 525 A HN 0.884 nan 8.150 nan 0.000 0.370 526 C N -0.718 118.619 119.300 0.060 0.000 3.097 526 C HA 0.604 5.064 4.460 -0.000 0.000 0.335 526 C C 0.636 175.664 174.990 0.064 0.000 1.283 526 C CA 0.052 59.105 59.018 0.059 0.000 1.778 526 C CB -0.640 27.139 27.740 0.065 0.000 2.365 526 C HN 0.704 nan 8.230 nan 0.000 0.627 527 C N 0.692 120.038 119.300 0.076 0.000 3.284 527 C HA 0.598 5.057 4.460 -0.000 0.000 0.338 527 C C -1.959 173.072 174.990 0.069 0.000 1.237 527 C CA -0.295 58.765 59.018 0.071 0.000 1.276 527 C CB 1.056 28.847 27.740 0.086 0.000 1.601 527 C HN 0.507 nan 8.230 nan 0.000 0.494 528 E N 1.759 121.989 120.200 0.051 0.000 2.320 528 E HA 0.557 4.907 4.350 -0.000 0.000 0.264 528 E C -0.353 176.263 176.600 0.027 0.000 0.923 528 E CA -0.410 56.013 56.400 0.039 0.000 0.796 528 E CB 0.677 30.394 29.700 0.029 0.000 1.262 528 E HN 0.604 nan 8.360 nan 0.000 0.428 529 N N -0.544 118.164 118.700 0.013 0.000 2.725 529 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 529 N C -1.002 174.502 175.510 -0.009 0.000 1.031 529 N CA 0.449 53.497 53.050 -0.004 0.000 0.720 529 N CB -1.635 36.849 38.487 -0.004 0.000 0.930 529 N HN 0.209 nan 8.380 nan 0.000 0.543 530 V N 1.199 121.109 119.914 -0.006 0.000 2.529 530 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 530 V C 1.932 177.989 176.094 -0.061 0.000 1.028 530 V CA 0.406 62.702 62.300 -0.007 0.000 1.074 530 V CB 0.583 32.418 31.823 0.019 0.000 0.958 530 V HN 0.418 nan 8.190 nan 0.000 0.481 531 I N 1.336 121.883 120.570 -0.038 0.000 4.240 531 I HA 0.765 4.935 4.170 -0.000 0.000 0.331 531 I C 0.683 176.774 176.117 -0.043 0.000 1.381 531 I CA 0.325 61.577 61.300 -0.080 0.000 1.136 531 I CB 0.527 38.480 38.000 -0.078 0.000 1.137 531 I HN 0.744 nan 8.210 nan 0.000 0.411 532 G N 1.519 110.360 108.800 0.068 0.000 2.334 532 G HA2 0.206 4.166 3.960 -0.000 0.000 0.249 532 G HA3 0.206 4.166 3.960 -0.000 0.000 0.249 532 G C -1.896 173.109 174.900 0.175 0.000 1.327 532 G CA -0.217 44.979 45.100 0.160 0.000 0.979 532 G HN 0.434 nan 8.290 nan 0.000 0.471 533 Y N -2.402 117.903 120.300 0.008 0.000 2.571 533 Y HA 0.858 5.407 4.550 -0.000 0.000 0.341 533 Y C -0.595 175.279 175.900 -0.043 0.000 1.076 533 Y CA -1.848 56.188 58.100 -0.107 0.000 1.029 533 Y CB 1.960 40.203 38.460 -0.362 0.000 1.308 533 Y HN 0.766 nan 8.280 nan 0.000 0.461 534 M N 4.301 123.996 119.600 0.157 0.000 2.066 534 M HA 0.596 5.076 4.480 -0.000 0.000 0.340 534 M C -2.987 173.416 176.300 0.172 0.000 1.053 534 M CA -2.762 52.600 55.300 0.102 0.000 0.983 534 M CB 0.782 33.419 32.600 0.061 0.000 1.520 534 M HN 0.490 nan 8.290 nan 0.000 0.428 535 P HA 0.330 nan 4.420 nan 0.000 0.282 535 P C -1.216 176.143 177.300 0.099 0.000 1.262 535 P CA -0.205 63.000 63.100 0.176 0.000 0.773 535 P CB 0.415 32.227 31.700 0.187 0.000 0.879 536 I N 4.998 125.616 120.570 0.080 0.000 2.389 536 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 536 I C -2.130 174.017 176.117 0.049 0.000 0.999 536 I CA -3.008 58.325 61.300 0.056 0.000 1.129 536 I CB 0.983 39.013 38.000 0.049 0.000 1.288 536 I HN 0.158 nan 8.210 nan 0.000 0.444 537 P HA 0.106 nan 4.420 nan 0.000 0.264 537 P C -0.566 176.753 177.300 0.032 0.000 1.183 537 P CA 0.002 63.124 63.100 0.037 0.000 0.763 537 P CB 0.638 32.357 31.700 0.031 0.000 0.807 538 V N 3.222 123.154 119.914 0.030 0.000 2.409 538 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 538 V C 0.712 176.820 176.094 0.024 0.000 1.020 538 V CA -0.252 62.064 62.300 0.026 0.000 0.848 538 V CB 1.586 33.423 31.823 0.024 0.000 0.990 538 V HN 0.773 nan 8.190 nan 0.000 0.430 539 G N 2.456 111.270 108.800 0.023 0.000 2.568 539 G HA2 0.689 4.648 3.960 -0.000 0.000 0.313 539 G HA3 0.689 4.648 3.960 -0.000 0.000 0.313 539 G C -1.445 173.468 174.900 0.022 0.000 1.227 539 G CA -0.725 44.388 45.100 0.022 0.000 0.979 539 G HN 0.663 nan 8.290 nan 0.000 0.486 540 V N -0.354 119.574 119.914 0.023 0.000 2.656 540 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 540 V C -0.387 175.723 176.094 0.027 0.000 1.051 540 V CA -0.457 61.859 62.300 0.026 0.000 0.893 540 V CB 1.486 33.325 31.823 0.027 0.000 0.999 540 V HN 1.367 nan 8.190 nan 0.000 0.426 541 A N 4.437 127.276 122.820 0.031 0.000 2.343 541 A HA 1.048 5.368 4.320 -0.000 0.000 0.316 541 A C 0.099 177.708 177.584 0.042 0.000 1.104 541 A CA 0.191 52.247 52.037 0.031 0.000 0.768 541 A CB 1.410 20.426 19.000 0.027 0.000 1.213 541 A HN 2.198 nan 8.150 nan 0.000 0.456 542 G N 1.520 110.343 108.800 0.039 0.000 2.341 542 G HA2 0.488 4.448 3.960 -0.000 0.000 0.293 542 G HA3 0.488 4.448 3.960 -0.000 0.000 0.293 542 G C -3.416 171.504 174.900 0.033 0.000 1.298 542 G CA -0.383 44.745 45.100 0.047 0.000 0.868 542 G HN 0.711 nan 8.290 nan 0.000 0.540 543 P HA 0.453 nan 4.420 nan 0.000 0.275 543 P C -0.757 176.577 177.300 0.056 0.000 1.227 543 P CA -0.320 62.803 63.100 0.039 0.000 0.781 543 P CB 1.807 33.513 31.700 0.010 0.000 0.906 544 L N 4.595 125.879 121.223 0.102 0.000 2.259 544 L HA 0.277 4.616 4.340 -0.000 0.000 0.288 544 L C -0.577 176.376 176.870 0.138 0.000 1.051 544 L CA -0.479 54.434 54.840 0.122 0.000 0.824 544 L CB -0.191 41.962 42.059 0.157 0.000 1.206 544 L HN 0.350 nan 8.230 nan 0.000 0.429 545 C N 6.319 125.666 119.300 0.080 0.000 2.383 545 C HA 0.489 4.949 4.460 -0.000 0.000 0.350 545 C C 0.052 175.096 174.990 0.091 0.000 1.173 545 C CA -0.610 58.442 59.018 0.058 0.000 1.645 545 C CB -1.189 26.567 27.740 0.026 0.000 2.221 545 C HN 0.691 nan 8.230 nan 0.000 0.528 546 L N 4.395 125.707 121.223 0.149 0.000 2.406 546 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 546 L C -0.126 176.843 176.870 0.165 0.000 0.980 546 L CA 0.527 55.473 54.840 0.176 0.000 0.831 546 L CB 0.869 43.088 42.059 0.267 0.000 1.253 546 L HN 0.679 nan 8.230 nan 0.000 0.406 547 D N 4.282 124.742 120.400 0.101 0.000 2.689 547 D HA -0.250 4.390 4.640 -0.000 0.000 0.237 547 D C 0.294 176.626 176.300 0.053 0.000 1.148 547 D CA 1.281 55.328 54.000 0.079 0.000 0.656 547 D CB -0.452 40.406 40.800 0.097 0.000 1.050 547 D HN 0.982 nan 8.370 nan 0.000 0.426 548 E N -2.520 117.698 120.200 0.030 0.000 3.496 548 E HA -0.261 4.088 4.350 -0.000 0.000 0.300 548 E C 0.123 176.697 176.600 -0.044 0.000 0.877 548 E CA 1.262 57.661 56.400 -0.002 0.000 1.050 548 E CB -0.635 29.065 29.700 0.001 0.000 1.532 548 E HN 0.517 nan 8.360 nan 0.000 0.447 549 K N 0.305 120.663 120.400 -0.070 0.000 2.350 549 K HA 0.555 4.874 4.320 -0.000 0.000 0.241 549 K C -0.476 175.933 176.600 -0.318 0.000 0.994 549 K CA -0.720 55.419 56.287 -0.246 0.000 0.839 549 K CB 1.687 33.946 32.500 -0.402 0.000 1.244 549 K HN -0.043 nan 8.250 nan 0.000 0.443 550 E N 1.241 121.160 120.200 -0.469 0.000 2.199 550 E HA 0.346 4.696 4.350 -0.000 0.000 0.265 550 E C -1.354 174.949 176.600 -0.496 0.000 0.882 550 E CA -0.501 55.706 56.400 -0.321 0.000 0.759 550 E CB 1.275 30.879 29.700 -0.161 0.000 1.148 550 E HN 0.254 nan 8.360 nan 0.000 0.412 551 F N 1.272 121.223 119.950 0.002 0.000 2.508 551 F HA 0.292 4.819 4.527 -0.000 0.000 0.325 551 F C 0.309 176.110 175.800 0.002 0.000 1.090 551 F CA -1.018 56.983 58.000 0.002 0.000 0.945 551 F CB 1.704 40.705 39.000 0.002 0.000 1.156 551 F HN 0.115 nan 8.300 nan 0.000 0.463 552 Q N 2.876 122.793 119.800 0.195 0.000 2.400 552 Q HA 0.360 4.700 4.340 -0.000 0.000 0.255 552 Q C -0.884 175.182 176.000 0.110 0.000 1.008 552 Q CA -0.506 55.363 55.803 0.110 0.000 0.841 552 Q CB 1.932 30.710 28.738 0.067 0.000 1.220 552 Q HN 0.392 nan 8.270 nan 0.000 0.474 553 V N 5.712 125.678 119.914 0.087 0.000 2.385 553 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 553 V C -1.886 174.230 176.094 0.037 0.000 1.043 553 V CA -1.505 60.828 62.300 0.054 0.000 0.906 553 V CB 0.894 32.738 31.823 0.035 0.000 0.995 553 V HN 0.519 nan 8.190 nan 0.000 0.467 554 P HA 0.399 nan 4.420 nan 0.000 0.280 554 P C -0.967 176.348 177.300 0.024 0.000 1.244 554 P CA -0.408 62.708 63.100 0.026 0.000 0.784 554 P CB 1.098 32.812 31.700 0.023 0.000 0.913 555 M N 2.307 121.921 119.600 0.023 0.000 2.165 555 M HA 0.455 4.935 4.480 -0.000 0.000 0.283 555 M C -0.500 175.814 176.300 0.024 0.000 0.978 555 M CA -0.644 54.669 55.300 0.022 0.000 0.948 555 M CB 2.524 35.133 32.600 0.015 0.000 1.599 555 M HN 0.286 nan 8.290 nan 0.000 0.450 556 A N 2.575 125.412 122.820 0.029 0.000 2.260 556 A HA 0.765 5.085 4.320 -0.000 0.000 0.312 556 A C -0.204 177.396 177.584 0.027 0.000 1.321 556 A CA -0.238 51.818 52.037 0.030 0.000 0.928 556 A CB 0.607 19.628 19.000 0.036 0.000 1.158 556 A HN 0.749 nan 8.150 nan 0.000 0.542 557 T N 0.178 114.746 114.554 0.025 0.000 2.802 557 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 557 T C 0.501 175.214 174.700 0.021 0.000 1.405 557 T CA 0.366 62.479 62.100 0.021 0.000 1.016 557 T CB 1.376 70.254 68.868 0.017 0.000 1.352 557 T HN 0.969 nan 8.240 nan 0.000 0.498 558 T N -0.783 113.782 114.554 0.019 0.000 3.132 558 T HA 0.375 4.725 4.350 -0.000 0.000 0.274 558 T C 0.251 174.959 174.700 0.014 0.000 1.011 558 T CA -0.296 61.814 62.100 0.017 0.000 0.899 558 T CB -0.028 68.849 68.868 0.015 0.000 1.089 558 T HN 0.571 nan 8.240 nan 0.000 0.543 559 E N 1.543 121.752 120.200 0.016 0.000 2.081 559 E HA 0.514 4.863 4.350 -0.000 0.000 0.281 559 E C 0.575 177.186 176.600 0.018 0.000 0.986 559 E CA -0.777 55.633 56.400 0.017 0.000 0.796 559 E CB 0.444 30.157 29.700 0.022 0.000 1.085 559 E HN 0.466 nan 8.360 nan 0.000 0.398 560 G N 2.588 111.396 108.800 0.013 0.000 2.432 560 G HA2 0.074 4.034 3.960 -0.000 0.000 0.239 560 G HA3 0.074 4.034 3.960 -0.000 0.000 0.239 560 G C 0.587 175.496 174.900 0.015 0.000 1.291 560 G CA 0.055 45.162 45.100 0.013 0.000 0.863 560 G HN 0.960 nan 8.290 nan 0.000 0.560 561 C N 0.724 120.034 119.300 0.016 0.000 5.824 561 C HA -0.211 4.249 4.460 -0.000 0.000 0.298 561 C C 2.371 177.380 174.990 0.033 0.000 2.179 561 C CA 0.649 59.678 59.018 0.018 0.000 1.933 561 C CB -1.989 25.757 27.740 0.010 0.000 2.949 561 C HN 0.843 nan 8.230 nan 0.000 0.415 562 L N 1.731 122.979 121.223 0.042 0.000 1.989 562 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 562 L C 2.326 179.227 176.870 0.050 0.000 1.071 562 L CA 2.773 57.651 54.840 0.064 0.000 0.749 562 L CB -0.667 41.426 42.059 0.056 0.000 0.890 562 L HN 0.369 nan 8.230 nan 0.000 0.431 563 V N 0.032 119.966 119.914 0.034 0.000 2.343 563 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 563 V C 2.797 178.908 176.094 0.028 0.000 1.051 563 V CA 1.613 63.930 62.300 0.028 0.000 1.036 563 V CB -1.426 30.410 31.823 0.023 0.000 0.654 563 V HN 0.624 nan 8.190 nan 0.000 0.451 564 A N -0.637 122.199 122.820 0.026 0.000 1.908 564 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 564 A C 2.568 180.169 177.584 0.027 0.000 1.181 564 A CA 2.353 54.404 52.037 0.023 0.000 0.627 564 A CB -0.821 18.190 19.000 0.018 0.000 0.818 564 A HN 0.480 nan 8.150 nan 0.000 0.445 565 S N -1.045 114.676 115.700 0.035 0.000 2.356 565 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 565 S C 2.074 176.705 174.600 0.052 0.000 1.032 565 S CA 2.175 60.400 58.200 0.043 0.000 1.005 565 S CB -0.624 62.610 63.200 0.057 0.000 0.867 565 S HN 0.623 nan 8.310 nan 0.000 0.449 566 T N 1.833 116.420 114.554 0.056 0.000 2.788 566 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 566 T C 1.728 176.448 174.700 0.032 0.000 1.044 566 T CA 1.572 63.697 62.100 0.042 0.000 1.139 566 T CB -0.668 68.214 68.868 0.024 0.000 0.867 566 T HN 0.509 nan 8.240 nan 0.000 0.454 567 N N 0.927 119.644 118.700 0.029 0.000 2.166 567 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 567 N C 1.911 177.436 175.510 0.024 0.000 1.019 567 N CA 1.009 54.075 53.050 0.026 0.000 0.856 567 N CB -0.134 38.367 38.487 0.023 0.000 0.993 567 N HN 0.301 nan 8.380 nan 0.000 0.426 568 R N -0.590 119.925 120.500 0.024 0.000 2.092 568 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 568 R C 2.061 178.374 176.300 0.021 0.000 1.119 568 R CA 1.485 57.597 56.100 0.020 0.000 0.970 568 R CB -0.591 29.720 30.300 0.018 0.000 0.864 568 R HN 0.315 nan 8.270 nan 0.000 0.440 569 G N 0.095 108.911 108.800 0.026 0.000 2.408 569 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 569 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 569 G C 1.522 176.434 174.900 0.021 0.000 1.150 569 G CA 0.868 45.983 45.100 0.024 0.000 0.776 569 G HN 0.410 nan 8.290 nan 0.000 0.542 570 C N 0.016 119.331 119.300 0.024 0.000 2.429 570 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 570 C C 2.860 177.864 174.990 0.023 0.000 1.262 570 C CA 1.029 60.063 59.018 0.027 0.000 1.733 570 C CB -0.668 27.091 27.740 0.033 0.000 2.010 570 C HN 0.531 nan 8.230 nan 0.000 0.483 571 R N 1.911 122.423 120.500 0.020 0.000 2.083 571 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 571 R C 2.099 178.407 176.300 0.014 0.000 1.137 571 R CA 2.295 58.405 56.100 0.016 0.000 0.951 571 R CB -0.846 29.463 30.300 0.015 0.000 0.851 571 R HN 0.432 nan 8.270 nan 0.000 0.434 572 A N 0.288 123.117 122.820 0.014 0.000 1.902 572 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 572 A C 2.347 179.937 177.584 0.011 0.000 1.181 572 A CA 1.671 53.715 52.037 0.012 0.000 0.623 572 A CB -0.571 18.436 19.000 0.010 0.000 0.818 572 A HN 0.398 nan 8.150 nan 0.000 0.443 573 I N -0.464 120.113 120.570 0.012 0.000 2.252 573 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 573 I C 2.687 178.813 176.117 0.016 0.000 1.102 573 I CA 1.013 62.320 61.300 0.012 0.000 1.385 573 I CB -0.529 37.479 38.000 0.013 0.000 1.064 573 I HN 0.398 nan 8.210 nan 0.000 0.414 574 G N 1.008 109.818 108.800 0.017 0.000 2.421 574 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 574 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 574 G C 1.657 176.565 174.900 0.012 0.000 1.171 574 G CA 0.463 45.572 45.100 0.015 0.000 0.775 574 G HN 0.283 nan 8.290 nan 0.000 0.543 575 L N 0.877 122.107 121.223 0.012 0.000 2.362 575 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 575 L C 2.673 179.550 176.870 0.013 0.000 1.134 575 L CA 0.550 55.397 54.840 0.011 0.000 0.807 575 L CB -0.123 41.942 42.059 0.010 0.000 0.927 575 L HN 0.335 nan 8.230 nan 0.000 0.447 576 G N -1.423 107.386 108.800 0.014 0.000 3.141 576 G HA2 0.305 4.264 3.960 -0.000 0.000 0.218 576 G HA3 0.305 4.264 3.960 -0.000 0.000 0.218 576 G C 1.189 176.101 174.900 0.020 0.000 1.170 576 G CA 0.446 45.557 45.100 0.017 0.000 0.769 576 G HN 0.445 nan 8.290 nan 0.000 0.546 577 G N -1.487 107.323 108.800 0.017 0.000 2.175 577 G HA2 0.298 4.258 3.960 -0.000 0.000 0.244 577 G HA3 0.298 4.258 3.960 -0.000 0.000 0.244 577 G C 0.906 175.818 174.900 0.020 0.000 0.982 577 G CA 0.483 45.593 45.100 0.018 0.000 0.641 577 G HN 2.117 nan 8.290 nan 0.000 0.527 578 G N -1.249 107.563 108.800 0.021 0.000 2.712 578 G HA2 0.490 4.450 3.960 -0.000 0.000 0.683 578 G HA3 0.490 4.450 3.960 -0.000 0.000 0.683 578 G C 0.050 174.966 174.900 0.027 0.000 1.320 578 G CA 0.780 45.895 45.100 0.026 0.000 0.847 578 G HN 2.229 nan 8.290 nan 0.000 0.553 579 A N -0.250 122.590 122.820 0.033 0.000 2.330 579 A HA 0.977 5.297 4.320 -0.000 0.000 0.329 579 A C 0.339 177.946 177.584 0.039 0.000 1.135 579 A CA 0.468 52.522 52.037 0.027 0.000 0.817 579 A CB 1.675 20.686 19.000 0.020 0.000 1.269 579 A HN 1.939 nan 8.150 nan 0.000 0.469 580 S N 0.085 115.806 115.700 0.034 0.000 2.526 580 S HA 0.794 5.264 4.470 -0.000 0.000 0.293 580 S C -0.312 174.306 174.600 0.031 0.000 1.092 580 S CA -0.307 57.916 58.200 0.039 0.000 0.980 580 S CB 1.610 64.836 63.200 0.043 0.000 1.048 580 S HN 1.394 nan 8.310 nan 0.000 0.483 581 S N 2.109 117.828 115.700 0.031 0.000 2.618 581 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 581 S C -1.546 173.065 174.600 0.018 0.000 1.138 581 S CA -1.094 57.118 58.200 0.019 0.000 0.844 581 S CB 1.616 64.823 63.200 0.011 0.000 1.127 581 S HN 0.532 nan 8.310 nan 0.000 0.474 582 R N 0.624 121.130 120.500 0.010 0.000 2.626 582 R HA 0.512 4.852 4.340 -0.000 0.000 0.274 582 R C -1.676 174.623 176.300 -0.002 0.000 1.031 582 R CA -0.674 55.429 56.100 0.006 0.000 0.898 582 R CB 1.908 32.211 30.300 0.006 0.000 1.222 582 R HN 0.619 nan 8.270 nan 0.000 0.455 583 V N 4.885 124.798 119.914 -0.003 0.000 2.406 583 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 583 V C 1.510 177.597 176.094 -0.011 0.000 1.043 583 V CA -0.121 62.174 62.300 -0.007 0.000 0.915 583 V CB 1.151 32.971 31.823 -0.004 0.000 0.988 583 V HN 0.622 nan 8.190 nan 0.000 0.466 584 L N 4.014 125.225 121.223 -0.020 0.000 2.416 584 L HA 0.534 4.874 4.340 -0.000 0.000 0.216 584 L C 0.872 177.724 176.870 -0.031 0.000 1.098 584 L CA 0.774 55.597 54.840 -0.029 0.000 0.840 584 L CB -0.023 42.010 42.059 -0.043 0.000 0.981 584 L HN 0.744 nan 8.230 nan 0.000 0.462 585 A N -0.721 122.084 122.820 -0.026 0.000 2.608 585 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 585 A C -1.974 175.603 177.584 -0.012 0.000 1.066 585 A CA -0.451 51.571 52.037 -0.024 0.000 0.676 585 A CB 1.643 20.620 19.000 -0.039 0.000 1.277 585 A HN -0.049 nan 8.150 nan 0.000 0.413 586 D N -0.276 120.122 120.400 -0.003 0.000 2.764 586 D HA 0.561 5.200 4.640 -0.000 0.000 0.227 586 D C -0.564 175.748 176.300 0.020 0.000 1.347 586 D CA 0.880 54.885 54.000 0.009 0.000 0.953 586 D CB 1.509 42.316 40.800 0.013 0.000 1.476 586 D HN 1.571 nan 8.370 nan 0.000 0.585 587 G N 2.546 111.363 108.800 0.027 0.000 1.984 587 G HA2 0.373 4.333 3.960 -0.000 0.000 0.313 587 G HA3 0.373 4.333 3.960 -0.000 0.000 0.313 587 G C -0.837 174.096 174.900 0.055 0.000 1.632 587 G CA -0.881 44.245 45.100 0.044 0.000 0.963 587 G HN 0.377 nan 8.290 nan 0.000 0.595 588 M N 2.430 122.076 119.600 0.076 0.000 2.226 588 M HA 0.749 5.229 4.480 -0.000 0.000 0.324 588 M C 0.786 177.158 176.300 0.119 0.000 1.112 588 M CA -0.066 55.288 55.300 0.088 0.000 1.176 588 M CB 0.897 33.552 32.600 0.091 0.000 1.430 588 M HN 0.875 nan 8.290 nan 0.000 0.462 589 T N 1.327 115.955 114.554 0.123 0.000 2.901 589 T HA 0.878 5.228 4.350 -0.000 0.000 0.293 589 T C -1.093 173.718 174.700 0.185 0.000 1.084 589 T CA -1.026 61.172 62.100 0.162 0.000 1.008 589 T CB 1.671 70.611 68.868 0.120 0.000 1.170 589 T HN 0.763 nan 8.240 nan 0.000 0.509 590 R N -0.227 120.428 120.500 0.258 0.000 2.548 590 R HA 0.674 5.014 4.340 -0.000 0.000 0.280 590 R C -0.592 175.924 176.300 0.359 0.000 1.061 590 R CA -0.490 55.761 56.100 0.252 0.000 0.915 590 R CB 1.683 32.106 30.300 0.205 0.000 1.210 590 R HN 1.168 nan 8.270 nan 0.000 0.442 591 G N 5.446 114.440 108.800 0.323 0.000 3.678 591 G HA2 0.359 4.319 3.960 -0.000 0.000 0.344 591 G HA3 0.359 4.319 3.960 -0.000 0.000 0.344 591 G C -2.529 172.606 174.900 0.392 0.000 1.450 591 G CA -1.178 44.179 45.100 0.428 0.000 1.078 591 G HN 0.459 nan 8.290 nan 0.000 0.474 592 P HA 0.280 nan 4.420 nan 0.000 0.274 592 P C -0.353 177.026 177.300 0.132 0.000 1.246 592 P CA -0.319 62.914 63.100 0.221 0.000 0.795 592 P CB 2.406 34.225 31.700 0.199 0.000 1.006 593 V N 2.173 122.082 119.914 -0.008 0.000 2.540 593 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 593 V C -0.324 175.649 176.094 -0.201 0.000 1.035 593 V CA -0.717 61.404 62.300 -0.298 0.000 0.873 593 V CB 1.531 33.093 31.823 -0.435 0.000 0.992 593 V HN 0.486 nan 8.190 nan 0.000 0.428 594 V N 4.514 124.288 119.914 -0.234 0.000 3.126 594 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 594 V C -0.772 175.225 176.094 -0.162 0.000 1.138 594 V CA -1.101 61.120 62.300 -0.131 0.000 1.034 594 V CB 2.120 33.912 31.823 -0.052 0.000 1.075 594 V HN 1.138 nan 8.190 nan 0.000 0.442 595 R N 1.647 122.089 120.500 -0.096 0.000 2.725 595 R HA 0.875 5.215 4.340 -0.000 0.000 0.277 595 R C -1.774 174.500 176.300 -0.044 0.000 0.987 595 R CA -0.809 55.241 56.100 -0.083 0.000 0.901 595 R CB 1.824 32.082 30.300 -0.069 0.000 1.207 595 R HN 0.661 nan 8.270 nan 0.000 0.463 596 L N 2.101 123.296 121.223 -0.047 0.000 2.304 596 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 596 L C -1.709 175.153 176.870 -0.013 0.000 1.010 596 L CA -2.397 52.428 54.840 -0.025 0.000 0.813 596 L CB 2.170 44.198 42.059 -0.050 0.000 1.315 596 L HN 0.501 nan 8.230 nan 0.000 0.445 597 P HA -0.072 nan 4.420 nan 0.000 0.216 597 P C -0.353 176.947 177.300 -0.001 0.000 1.150 597 P CA 1.293 64.396 63.100 0.004 0.000 0.837 597 P CB 0.273 31.980 31.700 0.012 0.000 0.786 598 R N -2.721 117.776 120.500 -0.004 0.000 2.808 598 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 598 R C 0.807 177.099 176.300 -0.013 0.000 0.995 598 R CA -0.493 55.604 56.100 -0.005 0.000 0.917 598 R CB 0.737 31.038 30.300 0.002 0.000 1.217 598 R HN -0.158 nan 8.270 nan 0.000 0.471 599 A N 0.355 123.168 122.820 -0.011 0.000 1.969 599 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 599 A C 1.837 179.412 177.584 -0.015 0.000 1.169 599 A CA 1.460 53.488 52.037 -0.015 0.000 0.635 599 A CB -0.601 18.395 19.000 -0.007 0.000 0.810 599 A HN 0.723 nan 8.150 nan 0.000 0.445 600 C N -0.173 119.124 119.300 -0.006 0.000 2.422 600 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 600 C C 2.268 177.256 174.990 -0.003 0.000 1.305 600 C CA 1.013 60.031 59.018 0.000 0.000 1.757 600 C CB -1.014 26.731 27.740 0.009 0.000 1.962 600 C HN 0.603 nan 8.230 nan 0.000 0.499 601 D N 1.057 121.451 120.400 -0.010 0.000 2.123 601 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 601 D C 2.318 178.569 176.300 -0.082 0.000 0.976 601 D CA 1.825 55.813 54.000 -0.019 0.000 0.831 601 D CB -0.622 40.174 40.800 -0.006 0.000 0.974 601 D HN 0.607 nan 8.370 nan 0.000 0.469 602 S N 1.244 116.894 115.700 -0.083 0.000 2.382 602 S HA -0.093 4.376 4.470 -0.000 0.000 0.228 602 S C 2.220 176.756 174.600 -0.107 0.000 1.027 602 S CA 1.194 59.323 58.200 -0.119 0.000 0.991 602 S CB -0.357 62.788 63.200 -0.092 0.000 0.823 602 S HN 0.243 nan 8.310 nan 0.000 0.469 603 A N 1.808 124.592 122.820 -0.060 0.000 1.933 603 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 603 A C 2.202 179.770 177.584 -0.027 0.000 1.175 603 A CA 1.579 53.594 52.037 -0.036 0.000 0.628 603 A CB -0.829 18.163 19.000 -0.013 0.000 0.814 603 A HN 0.708 nan 8.150 nan 0.000 0.444 604 E N -0.139 120.045 120.200 -0.026 0.000 2.077 604 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 604 E C 1.836 178.415 176.600 -0.035 0.000 0.989 604 E CA 1.461 57.874 56.400 0.022 0.000 0.800 604 E CB -0.120 29.622 29.700 0.070 0.000 0.746 604 E HN 0.326 nan 8.360 nan 0.000 0.452 605 V N 1.628 121.373 119.914 -0.281 0.000 2.343 605 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 605 V C 2.542 178.572 176.094 -0.107 0.000 1.051 605 V CA 2.121 64.114 62.300 -0.512 0.000 1.036 605 V CB -0.572 30.808 31.823 -0.737 0.000 0.654 605 V HN 0.290 nan 8.190 nan 0.000 0.451 606 K N 0.417 120.769 120.400 -0.080 0.000 2.026 606 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 606 K C 2.212 178.825 176.600 0.023 0.000 1.048 606 K CA 1.655 57.923 56.287 -0.031 0.000 0.929 606 K CB -0.344 32.125 32.500 -0.052 0.000 0.713 606 K HN 0.411 nan 8.250 nan 0.000 0.439 607 A N 0.549 123.397 122.820 0.046 0.000 1.908 607 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 607 A C 1.921 179.573 177.584 0.112 0.000 1.181 607 A CA 1.515 53.591 52.037 0.066 0.000 0.627 607 A CB -1.075 17.971 19.000 0.076 0.000 0.818 607 A HN 0.733 nan 8.150 nan 0.000 0.445 608 W N 0.548 121.856 121.300 0.014 0.000 2.355 608 W HA -0.122 4.538 4.660 -0.000 0.000 0.309 608 W C 1.667 178.198 176.519 0.019 0.000 1.206 608 W CA 1.808 59.187 57.345 0.056 0.000 1.284 608 W CB -0.295 29.279 29.460 0.189 0.000 1.145 608 W HN 0.238 nan 8.180 nan 0.000 0.502 609 L N 0.476 121.791 121.223 0.153 0.000 2.353 609 L HA -0.162 4.177 4.340 -0.000 0.000 0.220 609 L C 1.812 178.624 176.870 -0.097 0.000 1.133 609 L CA 1.319 56.152 54.840 -0.012 0.000 0.798 609 L CB -0.609 41.499 42.059 0.082 0.000 0.922 609 L HN 0.056 nan 8.230 nan 0.000 0.445 610 E N -0.791 119.358 120.200 -0.085 0.000 2.479 610 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 610 E C 0.713 177.240 176.600 -0.121 0.000 1.049 610 E CA 0.106 56.453 56.400 -0.089 0.000 0.870 610 E CB 0.253 29.920 29.700 -0.055 0.000 0.944 610 E HN 0.446 nan 8.360 nan 0.000 0.492 611 T N -1.452 112.988 114.554 -0.189 0.000 2.913 611 T HA 0.110 4.459 4.350 -0.000 0.000 0.287 611 T C 1.458 176.050 174.700 -0.181 0.000 1.008 611 T CA -0.251 61.736 62.100 -0.190 0.000 1.067 611 T CB 1.761 70.481 68.868 -0.246 0.000 0.996 611 T HN -0.018 nan 8.240 nan 0.000 0.513 612 S N 1.006 116.638 115.700 -0.115 0.000 2.399 612 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 612 S C 1.749 176.310 174.600 -0.064 0.000 1.022 612 S CA 0.865 59.035 58.200 -0.050 0.000 0.983 612 S CB -0.575 62.604 63.200 -0.035 0.000 0.803 612 S HN 0.887 nan 8.310 nan 0.000 0.480 613 E N 1.983 122.095 120.200 -0.147 0.000 2.106 613 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 613 E C 2.198 178.580 176.600 -0.363 0.000 0.984 613 E CA 1.264 57.561 56.400 -0.171 0.000 0.806 613 E CB -1.215 28.412 29.700 -0.123 0.000 0.750 613 E HN 0.585 nan 8.360 nan 0.000 0.458 614 G N 0.835 109.201 108.800 -0.724 0.000 2.402 614 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 614 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 614 G C 1.380 175.858 174.900 -0.703 0.000 1.162 614 G CA 0.656 44.883 45.100 -1.455 0.000 0.777 614 G HN 0.294 nan 8.290 nan 0.000 0.539 615 F N 2.543 122.218 119.950 -0.459 0.000 2.134 615 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 615 F C 2.774 178.495 175.800 -0.133 0.000 1.097 615 F CA 1.288 59.148 58.000 -0.234 0.000 1.264 615 F CB -0.358 38.532 39.000 -0.183 0.000 1.001 615 F HN 0.227 nan 8.300 nan 0.000 0.479 616 A N 0.280 122.997 122.820 -0.170 0.000 1.883 616 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 616 A C 2.363 179.856 177.584 -0.152 0.000 1.186 616 A CA 2.716 54.661 52.037 -0.153 0.000 0.624 616 A CB -1.724 17.259 19.000 -0.028 0.000 0.822 616 A HN 0.559 nan 8.150 nan 0.000 0.444 617 V N -2.068 117.788 119.914 -0.097 0.000 2.453 617 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 617 V C 2.079 178.206 176.094 0.055 0.000 1.048 617 V CA 1.627 63.951 62.300 0.040 0.000 1.049 617 V CB -0.733 31.207 31.823 0.195 0.000 0.672 617 V HN 0.390 nan 8.190 nan 0.000 0.457 618 I N 1.073 121.636 120.570 -0.012 0.000 2.315 618 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 618 I C 2.583 178.697 176.117 -0.005 0.000 1.117 618 I CA 2.293 63.638 61.300 0.075 0.000 1.404 618 I CB -1.229 36.829 38.000 0.097 0.000 1.071 618 I HN 0.502 nan 8.210 nan 0.000 0.419 619 K N 1.229 121.449 120.400 -0.300 0.000 2.057 619 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 619 K C 2.090 178.675 176.600 -0.025 0.000 1.049 619 K CA 1.586 57.702 56.287 -0.287 0.000 0.931 619 K CB -0.087 32.055 32.500 -0.596 0.000 0.714 619 K HN 0.263 nan 8.250 nan 0.000 0.440 620 E N -0.094 120.092 120.200 -0.024 0.000 2.058 620 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 620 E C 1.788 178.438 176.600 0.083 0.000 0.997 620 E CA 1.199 57.622 56.400 0.038 0.000 0.801 620 E CB -0.156 29.568 29.700 0.040 0.000 0.746 620 E HN 0.464 nan 8.360 nan 0.000 0.450 621 A N 0.525 123.413 122.820 0.114 0.000 1.873 621 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 621 A C 2.018 179.680 177.584 0.130 0.000 1.186 621 A CA 1.197 53.307 52.037 0.121 0.000 0.616 621 A CB -0.927 18.165 19.000 0.153 0.000 0.823 621 A HN 0.494 nan 8.150 nan 0.000 0.442 622 F N 1.232 121.194 119.950 0.020 0.000 2.069 622 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 622 F C 1.661 177.464 175.800 0.006 0.000 1.113 622 F CA 2.234 60.238 58.000 0.006 0.000 1.214 622 F CB -0.097 38.928 39.000 0.042 0.000 0.978 622 F HN 0.243 nan 8.300 nan 0.000 0.474 623 D N -0.409 120.190 120.400 0.331 0.000 2.264 623 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 623 D C 2.409 178.749 176.300 0.067 0.000 0.966 623 D CA 1.294 55.419 54.000 0.209 0.000 0.864 623 D CB -0.538 40.359 40.800 0.162 0.000 0.933 623 D HN 0.375 nan 8.370 nan 0.000 0.499 624 S N -0.360 115.364 115.700 0.039 0.000 2.547 624 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 624 S C 1.870 176.452 174.600 -0.029 0.000 0.980 624 S CA 1.313 59.516 58.200 0.005 0.000 0.941 624 S CB -0.636 62.571 63.200 0.012 0.000 0.763 624 S HN 0.341 nan 8.310 nan 0.000 0.532 625 T N -0.750 113.764 114.554 -0.067 0.000 2.985 625 T HA 0.207 4.557 4.350 -0.000 0.000 0.266 625 T C 0.892 175.553 174.700 -0.066 0.000 1.076 625 T CA 0.519 62.563 62.100 -0.093 0.000 1.135 625 T CB -0.453 68.307 68.868 -0.179 0.000 0.890 625 T HN 0.729 nan 8.240 nan 0.000 0.480 626 S N -0.311 115.360 115.700 -0.047 0.000 2.565 626 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 626 S C 0.406 174.977 174.600 -0.049 0.000 1.153 626 S CA -1.158 57.028 58.200 -0.024 0.000 0.835 626 S CB 1.823 65.037 63.200 0.024 0.000 1.122 626 S HN 0.229 nan 8.310 nan 0.000 0.462 627 R N 0.342 120.755 120.500 -0.144 0.000 2.091 627 R HA 0.016 4.356 4.340 -0.000 0.000 0.238 627 R C 1.208 177.294 176.300 -0.356 0.000 1.136 627 R CA 2.163 58.059 56.100 -0.339 0.000 0.959 627 R CB -0.728 29.165 30.300 -0.679 0.000 0.856 627 R HN 0.648 nan 8.270 nan 0.000 0.437 628 F N 1.056 121.027 119.950 0.034 0.000 2.743 628 F HA 0.247 4.774 4.527 -0.000 0.000 0.297 628 F C 1.158 177.010 175.800 0.087 0.000 1.131 628 F CA -0.199 57.832 58.000 0.051 0.000 1.426 628 F CB 0.109 39.132 39.000 0.039 0.000 1.116 628 F HN -0.015 nan 8.300 nan 0.000 0.583 629 A N 1.827 124.786 122.820 0.231 0.000 2.545 629 A HA 0.309 4.629 4.320 -0.000 0.000 0.297 629 A C 0.172 177.959 177.584 0.338 0.000 1.340 629 A CA -0.175 52.033 52.037 0.285 0.000 1.016 629 A CB -0.336 18.742 19.000 0.130 0.000 1.122 629 A HN 0.076 nan 8.150 nan 0.000 0.537 630 R N 2.821 123.505 120.500 0.306 0.000 2.352 630 R HA 0.223 4.562 4.340 -0.000 0.000 0.304 630 R C -1.018 175.355 176.300 0.121 0.000 1.104 630 R CA -0.847 55.375 56.100 0.204 0.000 0.991 630 R CB 0.979 31.367 30.300 0.146 0.000 1.140 630 R HN 0.661 nan 8.270 nan 0.000 0.540 631 L N 3.255 124.472 121.223 -0.011 0.000 2.513 631 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 631 L C 1.116 178.024 176.870 0.063 0.000 1.187 631 L CA 0.948 55.650 54.840 -0.230 0.000 0.895 631 L CB 0.694 42.441 42.059 -0.520 0.000 1.147 631 L HN 0.417 nan 8.230 nan 0.000 0.483 632 Q N 4.268 124.117 119.800 0.081 0.000 2.387 632 Q HA 0.163 4.503 4.340 -0.000 0.000 0.212 632 Q C -0.236 175.814 176.000 0.084 0.000 0.925 632 Q CA 0.852 56.721 55.803 0.110 0.000 0.901 632 Q CB 0.255 29.016 28.738 0.038 0.000 1.020 632 Q HN 0.800 nan 8.270 nan 0.000 0.545 633 K N -1.167 119.279 120.400 0.076 0.000 2.615 633 K HA 0.550 4.870 4.320 -0.000 0.000 0.291 633 K C -1.506 175.119 176.600 0.042 0.000 1.017 633 K CA -0.808 55.447 56.287 -0.054 0.000 0.882 633 K CB 0.943 33.359 32.500 -0.141 0.000 1.522 633 K HN -0.180 nan 8.250 nan 0.000 0.412 634 L N 1.271 122.485 121.223 -0.015 0.000 2.381 634 L HA 0.487 4.826 4.340 -0.000 0.000 0.268 634 L C -1.473 175.404 176.870 0.012 0.000 0.997 634 L CA -0.344 54.465 54.840 -0.051 0.000 0.818 634 L CB 1.537 43.555 42.059 -0.068 0.000 1.310 634 L HN 0.885 nan 8.230 nan 0.000 0.416 635 H N 0.711 119.752 119.070 -0.048 0.000 2.744 635 H HA 0.689 5.245 4.556 -0.000 0.000 0.339 635 H C -0.763 174.633 175.328 0.112 0.000 1.004 635 H CA -0.456 55.607 56.048 0.025 0.000 1.257 635 H CB 1.393 31.178 29.762 0.037 0.000 1.552 635 H HN 0.679 nan 8.280 nan 0.000 0.522 636 T N 1.525 115.812 114.554 -0.445 0.000 2.940 636 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 636 T C -0.488 173.981 174.700 -0.386 0.000 1.033 636 T CA -0.987 60.934 62.100 -0.298 0.000 1.033 636 T CB 1.592 70.357 68.868 -0.172 0.000 1.079 636 T HN 0.503 nan 8.240 nan 0.000 0.496 637 S N 1.075 116.629 115.700 -0.243 0.000 2.562 637 S HA 0.553 5.022 4.470 -0.000 0.000 0.274 637 S C -0.861 173.682 174.600 -0.095 0.000 1.160 637 S CA -1.030 57.062 58.200 -0.180 0.000 0.933 637 S CB 0.365 63.432 63.200 -0.221 0.000 1.100 637 S HN 1.056 nan 8.310 nan 0.000 0.468 638 I N 1.913 122.458 120.570 -0.042 0.000 2.750 638 I HA 1.001 5.171 4.170 -0.000 0.000 0.308 638 I C -0.362 175.777 176.117 0.037 0.000 1.016 638 I CA -1.148 60.155 61.300 0.004 0.000 1.098 638 I CB 2.091 40.076 38.000 -0.026 0.000 1.279 638 I HN 0.699 nan 8.210 nan 0.000 0.454 639 A N 4.099 126.966 122.820 0.078 0.000 2.815 639 A HA 0.722 5.042 4.320 -0.000 0.000 0.318 639 A C 0.400 178.013 177.584 0.048 0.000 1.186 639 A CA 0.099 52.182 52.037 0.076 0.000 0.754 639 A CB -0.191 18.899 19.000 0.149 0.000 1.151 639 A HN 1.834 nan 8.150 nan 0.000 0.452 640 G N 2.782 111.594 108.800 0.021 0.000 2.561 640 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.289 640 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.289 640 G C 1.050 175.946 174.900 -0.007 0.000 1.169 640 G CA 0.792 45.897 45.100 0.008 0.000 0.980 640 G HN 1.621 nan 8.290 nan 0.000 0.550 641 R N 1.364 121.857 120.500 -0.012 0.000 2.310 641 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 641 R C 0.579 176.844 176.300 -0.058 0.000 0.933 641 R CA 0.623 56.705 56.100 -0.031 0.000 1.054 641 R CB -0.401 29.886 30.300 -0.023 0.000 0.985 641 R HN 0.532 nan 8.270 nan 0.000 0.489 642 N N 1.019 119.684 118.700 -0.058 0.000 2.509 642 N HA 0.267 5.006 4.740 -0.000 0.000 0.287 642 N C -1.501 173.903 175.510 -0.176 0.000 1.121 642 N CA -0.619 52.344 53.050 -0.144 0.000 0.977 642 N CB 1.390 39.816 38.487 -0.102 0.000 1.167 642 N HN -0.009 nan 8.380 nan 0.000 0.476 643 L N 2.773 123.802 121.223 -0.322 0.000 2.439 643 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 643 L C -1.900 174.720 176.870 -0.416 0.000 0.972 643 L CA -0.592 54.096 54.840 -0.253 0.000 0.836 643 L CB 0.833 42.788 42.059 -0.172 0.000 1.255 643 L HN 0.429 nan 8.230 nan 0.000 0.404 644 Y N 5.669 125.824 120.300 -0.241 0.000 2.328 644 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 644 Y C -0.138 175.642 175.900 -0.199 0.000 1.008 644 Y CA -0.469 57.455 58.100 -0.294 0.000 1.129 644 Y CB 1.492 39.499 38.460 -0.755 0.000 1.185 644 Y HN 0.418 nan 8.280 nan 0.000 0.476 645 I N 4.160 124.805 120.570 0.125 0.000 2.410 645 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 645 I C -0.304 175.968 176.117 0.258 0.000 1.009 645 I CA -0.769 60.584 61.300 0.088 0.000 1.111 645 I CB 1.533 39.512 38.000 -0.035 0.000 1.262 645 I HN 0.460 nan 8.210 nan 0.000 0.443 646 R N 6.114 126.780 120.500 0.277 0.000 2.198 646 R HA 0.453 4.793 4.340 -0.000 0.000 0.339 646 R C -1.422 174.940 176.300 0.102 0.000 1.020 646 R CA -0.477 55.797 56.100 0.291 0.000 0.864 646 R CB 0.575 31.006 30.300 0.218 0.000 1.105 646 R HN 0.349 nan 8.270 nan 0.000 0.463 647 F N 2.764 122.809 119.950 0.157 0.000 2.411 647 F HA 0.229 4.756 4.527 -0.000 0.000 0.350 647 F C 0.554 176.380 175.800 0.043 0.000 1.114 647 F CA -0.129 57.919 58.000 0.081 0.000 1.135 647 F CB 1.548 40.628 39.000 0.133 0.000 1.120 647 F HN 0.375 nan 8.300 nan 0.000 0.495 648 Q N 2.921 122.796 119.800 0.124 0.000 2.325 648 Q HA 0.562 4.901 4.340 -0.000 0.000 0.270 648 Q C -1.069 174.948 176.000 0.027 0.000 1.020 648 Q CA -0.430 55.422 55.803 0.082 0.000 0.785 648 Q CB 1.739 30.504 28.738 0.045 0.000 1.259 648 Q HN 0.708 nan 8.270 nan 0.000 0.452 649 S N 3.094 118.834 115.700 0.068 0.000 2.564 649 S HA 0.619 5.089 4.470 -0.000 0.000 0.274 649 S C -0.957 173.719 174.600 0.126 0.000 1.124 649 S CA -0.858 57.386 58.200 0.074 0.000 0.869 649 S CB 1.176 64.446 63.200 0.116 0.000 1.105 649 S HN 0.630 nan 8.310 nan 0.000 0.472 650 R N 1.359 121.936 120.500 0.129 0.000 2.649 650 R HA 0.447 4.787 4.340 -0.000 0.000 0.270 650 R C 0.418 176.815 176.300 0.162 0.000 1.105 650 R CA 0.128 56.302 56.100 0.124 0.000 1.193 650 R CB 0.474 30.848 30.300 0.122 0.000 1.120 650 R HN 0.906 nan 8.270 nan 0.000 0.561 651 S N -2.011 113.763 115.700 0.123 0.000 2.865 651 S HA 0.236 4.705 4.470 -0.000 0.000 0.240 651 S C 0.700 175.286 174.600 -0.022 0.000 0.795 651 S CA 0.038 58.304 58.200 0.110 0.000 1.073 651 S CB -0.062 63.184 63.200 0.076 0.000 1.393 651 S HN 1.036 nan 8.310 nan 0.000 0.491 652 G N 3.018 111.820 108.800 0.004 0.000 2.611 652 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 652 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 652 G C 0.136 174.921 174.900 -0.193 0.000 1.233 652 G CA 0.829 45.811 45.100 -0.198 0.000 0.993 652 G HN 0.477 nan 8.290 nan 0.000 0.553 653 D N 1.906 122.128 120.400 -0.297 0.000 2.339 653 D HA 0.399 5.039 4.640 -0.000 0.000 0.217 653 D C 1.376 177.576 176.300 -0.167 0.000 1.050 653 D CA 0.834 54.723 54.000 -0.186 0.000 0.856 653 D CB 0.131 40.828 40.800 -0.171 0.000 0.922 653 D HN 0.752 nan 8.370 nan 0.000 0.518 654 A N 1.139 123.842 122.820 -0.194 0.000 2.340 654 A HA 0.171 4.491 4.320 -0.000 0.000 0.268 654 A C 1.352 178.889 177.584 -0.078 0.000 1.100 654 A CA -0.370 51.588 52.037 -0.131 0.000 0.803 654 A CB 0.954 19.879 19.000 -0.126 0.000 1.043 654 A HN -0.001 nan 8.150 nan 0.000 0.488 655 M N 1.731 121.291 119.600 -0.066 0.000 2.149 655 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 655 M C 1.392 177.687 176.300 -0.008 0.000 1.064 655 M CA 2.629 57.903 55.300 -0.043 0.000 1.102 655 M CB -0.810 31.758 32.600 -0.053 0.000 1.369 655 M HN 1.679 nan 8.290 nan 0.000 0.408 656 G N -0.792 108.005 108.800 -0.005 0.000 2.176 656 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 656 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 656 G C 0.892 175.818 174.900 0.042 0.000 0.986 656 G CA 0.596 45.712 45.100 0.027 0.000 0.643 656 G HN 0.407 nan 8.290 nan 0.000 0.522 657 M N 0.356 119.975 119.600 0.032 0.000 2.080 657 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 657 M C 2.387 178.701 176.300 0.024 0.000 1.068 657 M CA 1.763 57.087 55.300 0.039 0.000 1.109 657 M CB -0.879 31.742 32.600 0.036 0.000 1.342 657 M HN 0.344 nan 8.290 nan 0.000 0.405 658 N N 0.219 118.925 118.700 0.010 0.000 2.084 658 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 658 N C 1.745 177.242 175.510 -0.022 0.000 1.030 658 N CA 1.257 54.304 53.050 -0.005 0.000 0.849 658 N CB -0.330 38.155 38.487 -0.004 0.000 1.012 658 N HN 0.392 nan 8.380 nan 0.000 0.423 659 M N 0.359 119.954 119.600 -0.009 0.000 2.086 659 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 659 M C 1.445 177.702 176.300 -0.072 0.000 1.067 659 M CA 1.471 56.759 55.300 -0.021 0.000 1.116 659 M CB 0.028 32.650 32.600 0.036 0.000 1.348 659 M HN -0.063 nan 8.290 nan 0.000 0.407 660 I N 0.326 120.902 120.570 0.011 0.000 2.286 660 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 660 I C 2.477 178.560 176.117 -0.057 0.000 1.115 660 I CA 1.192 62.535 61.300 0.072 0.000 1.392 660 I CB -1.227 36.897 38.000 0.207 0.000 1.065 660 I HN 0.273 nan 8.210 nan 0.000 0.418 661 S N 0.027 115.697 115.700 -0.050 0.000 2.368 661 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 661 S C 2.048 176.557 174.600 -0.152 0.000 1.029 661 S CA 1.086 59.243 58.200 -0.071 0.000 0.988 661 S CB -0.146 63.038 63.200 -0.027 0.000 0.838 661 S HN 0.426 nan 8.310 nan 0.000 0.462 662 K N 0.933 121.231 120.400 -0.170 0.000 2.057 662 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 662 K C 2.215 178.614 176.600 -0.335 0.000 1.050 662 K CA 1.277 57.448 56.287 -0.194 0.000 0.935 662 K CB -0.539 31.872 32.500 -0.148 0.000 0.715 662 K HN 0.382 nan 8.250 nan 0.000 0.439 663 G N 0.025 108.474 108.800 -0.585 0.000 2.422 663 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 663 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 663 G C 1.391 175.779 174.900 -0.853 0.000 1.146 663 G CA 1.264 45.696 45.100 -1.114 0.000 0.769 663 G HN 0.323 nan 8.290 nan 0.000 0.547 664 T N 0.324 114.523 114.554 -0.591 0.000 2.746 664 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 664 T C 2.102 176.601 174.700 -0.334 0.000 1.039 664 T CA 1.487 63.274 62.100 -0.523 0.000 1.142 664 T CB -0.133 68.483 68.868 -0.420 0.000 0.866 664 T HN 0.570 nan 8.240 nan 0.000 0.444 665 E N 1.032 121.097 120.200 -0.226 0.000 2.077 665 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 665 E C 2.230 178.776 176.600 -0.090 0.000 0.989 665 E CA 1.220 57.544 56.400 -0.127 0.000 0.800 665 E CB -0.058 29.579 29.700 -0.105 0.000 0.746 665 E HN 0.398 nan 8.360 nan 0.000 0.452 666 K N -0.173 120.158 120.400 -0.116 0.000 2.155 666 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 666 K C 1.986 178.601 176.600 0.024 0.000 1.052 666 K CA 0.939 57.196 56.287 -0.049 0.000 0.948 666 K CB -0.104 32.355 32.500 -0.067 0.000 0.728 666 K HN 0.171 nan 8.250 nan 0.000 0.448 667 A N 1.312 124.150 122.820 0.030 0.000 1.902 667 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 667 A C 2.058 179.772 177.584 0.216 0.000 1.181 667 A CA 1.160 53.308 52.037 0.184 0.000 0.623 667 A CB -0.594 18.592 19.000 0.311 0.000 0.818 667 A HN 0.302 nan 8.150 nan 0.000 0.443 668 L N -0.674 120.628 121.223 0.133 0.000 2.083 668 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 668 L C 2.925 179.891 176.870 0.159 0.000 1.083 668 L CA 1.529 56.467 54.840 0.164 0.000 0.752 668 L CB -0.473 41.636 42.059 0.083 0.000 0.899 668 L HN 0.521 nan 8.230 nan 0.000 0.433 669 S N 0.075 115.840 115.700 0.108 0.000 2.368 669 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 669 S C 2.043 176.747 174.600 0.173 0.000 1.030 669 S CA 1.776 60.045 58.200 0.115 0.000 0.999 669 S CB -0.032 63.205 63.200 0.061 0.000 0.844 669 S HN 0.233 nan 8.310 nan 0.000 0.459 670 K N 1.038 121.547 120.400 0.181 0.000 2.057 670 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 670 K C 1.958 178.745 176.600 0.311 0.000 1.049 670 K CA 1.345 57.768 56.287 0.226 0.000 0.931 670 K CB -0.923 31.726 32.500 0.249 0.000 0.714 670 K HN 0.379 nan 8.250 nan 0.000 0.440 671 L N 0.729 122.146 121.223 0.323 0.000 2.083 671 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 671 L C 2.323 179.393 176.870 0.333 0.000 1.083 671 L CA 1.955 57.002 54.840 0.345 0.000 0.752 671 L CB -0.732 41.528 42.059 0.334 0.000 0.899 671 L HN 0.489 nan 8.230 nan 0.000 0.433 672 H N -0.510 118.661 119.070 0.169 0.000 2.456 672 H HA -0.147 4.408 4.556 -0.000 0.000 0.296 672 H C 1.815 177.171 175.328 0.048 0.000 1.079 672 H CA 1.690 57.806 56.048 0.114 0.000 1.322 672 H CB 0.417 30.221 29.762 0.071 0.000 1.388 672 H HN 0.558 nan 8.280 nan 0.000 0.538 673 E N -0.318 119.881 120.200 -0.001 0.000 2.072 673 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 673 E C 1.796 178.190 176.600 -0.344 0.000 0.985 673 E CA 1.004 57.297 56.400 -0.179 0.000 0.801 673 E CB -0.081 29.532 29.700 -0.144 0.000 0.750 673 E HN 0.558 nan 8.360 nan 0.000 0.452 674 Y N -0.808 119.296 120.300 -0.327 0.000 2.314 674 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 674 Y C 0.518 175.795 175.900 -1.038 0.000 1.129 674 Y CA 0.713 58.377 58.100 -0.726 0.000 1.201 674 Y CB 0.376 38.219 38.460 -1.029 0.000 0.999 674 Y HN -0.086 nan 8.280 nan 0.000 0.541 675 F N 0.388 120.245 119.950 -0.155 0.000 2.686 675 F HA 0.324 4.851 4.527 -0.000 0.000 0.365 675 F C -1.847 173.815 175.800 -0.231 0.000 1.196 675 F CA -2.569 55.335 58.000 -0.160 0.000 1.198 675 F CB 1.009 39.942 39.000 -0.112 0.000 1.454 675 F HN -0.187 nan 8.300 nan 0.000 0.539 676 P HA -0.192 nan 4.420 nan 0.000 0.221 676 P C 0.598 177.800 177.300 -0.163 0.000 1.145 676 P CA 1.528 64.367 63.100 -0.436 0.000 0.795 676 P CB 0.358 31.889 31.700 -0.283 0.000 0.775 677 E N -1.112 119.085 120.200 -0.005 0.000 2.502 677 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 677 E C 1.089 177.760 176.600 0.118 0.000 1.062 677 E CA -0.254 56.185 56.400 0.065 0.000 0.867 677 E CB -0.219 29.510 29.700 0.049 0.000 0.888 677 E HN 0.288 nan 8.360 nan 0.000 0.510 678 M N 2.114 121.824 119.600 0.185 0.000 2.188 678 M HA 0.014 4.494 4.480 -0.000 0.000 0.354 678 M C -0.395 176.026 176.300 0.201 0.000 1.342 678 M CA 0.195 55.609 55.300 0.189 0.000 1.117 678 M CB 0.696 33.426 32.600 0.217 0.000 1.670 678 M HN -0.111 nan 8.290 nan 0.000 0.466 679 Q N 5.569 125.411 119.800 0.069 0.000 2.290 679 Q HA 0.412 4.752 4.340 -0.000 0.000 0.259 679 Q C -1.424 174.559 176.000 -0.029 0.000 0.941 679 Q CA -0.550 55.256 55.803 0.005 0.000 0.912 679 Q CB 1.146 29.883 28.738 -0.001 0.000 1.244 679 Q HN 0.805 nan 8.270 nan 0.000 0.441 680 I N 5.503 126.032 120.570 -0.069 0.000 2.322 680 I HA -0.044 4.126 4.170 -0.000 0.000 0.292 680 I C 0.748 176.837 176.117 -0.047 0.000 1.060 680 I CA -0.240 61.028 61.300 -0.054 0.000 1.309 680 I CB 0.865 38.821 38.000 -0.072 0.000 1.415 680 I HN 0.698 nan 8.210 nan 0.000 0.492 681 L N 7.089 128.286 121.223 -0.043 0.000 2.127 681 L HA 0.340 4.680 4.340 -0.000 0.000 0.203 681 L C 0.763 177.626 176.870 -0.013 0.000 1.080 681 L CA 1.085 55.905 54.840 -0.033 0.000 0.768 681 L CB -0.072 41.959 42.059 -0.047 0.000 0.924 681 L HN 0.701 nan 8.230 nan 0.000 0.444 682 A N -2.375 120.443 122.820 -0.003 0.000 2.555 682 A HA 0.409 4.728 4.320 -0.000 0.000 0.297 682 A C 0.303 177.909 177.584 0.037 0.000 1.060 682 A CA 0.100 52.149 52.037 0.021 0.000 0.710 682 A CB 0.546 19.570 19.000 0.041 0.000 1.282 682 A HN -0.135 nan 8.150 nan 0.000 0.399 683 V N 1.514 121.447 119.914 0.033 0.000 2.720 683 V HA 0.021 4.141 4.120 -0.000 0.000 0.256 683 V C 0.938 177.081 176.094 0.082 0.000 1.082 683 V CA 2.674 64.998 62.300 0.040 0.000 1.101 683 V CB 0.115 31.944 31.823 0.010 0.000 0.693 683 V HN 1.210 nan 8.190 nan 0.000 0.479 684 S N -0.672 115.084 115.700 0.092 0.000 2.707 684 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 684 S C 0.417 175.108 174.600 0.151 0.000 1.116 684 S CA -0.016 58.264 58.200 0.132 0.000 1.078 684 S CB 1.261 64.527 63.200 0.110 0.000 0.997 684 S HN 0.455 nan 8.310 nan 0.000 0.477 685 G N 3.030 111.962 108.800 0.221 0.000 3.707 685 G HA2 0.220 4.180 3.960 -0.000 0.000 0.286 685 G HA3 0.220 4.180 3.960 -0.000 0.000 0.286 685 G C 0.409 175.500 174.900 0.318 0.000 1.112 685 G CA -0.566 44.703 45.100 0.281 0.000 0.861 685 G HN 0.805 nan 8.290 nan 0.000 0.534 686 N N -1.519 117.323 118.700 0.236 0.000 2.828 686 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 686 N C 0.372 176.024 175.510 0.237 0.000 1.044 686 N CA 0.804 53.967 53.050 0.190 0.000 0.851 686 N CB -1.546 37.021 38.487 0.134 0.000 1.136 686 N HN 0.512 nan 8.380 nan 0.000 0.572 687 Y N -0.098 120.289 120.300 0.144 0.000 2.468 687 Y HA 0.222 4.772 4.550 -0.001 0.000 0.268 687 Y C 1.735 177.718 175.900 0.139 0.000 1.177 687 Y CA -0.029 58.145 58.100 0.123 0.000 1.265 687 Y CB -0.052 38.527 38.460 0.198 0.000 1.103 687 Y HN 0.363 nan 8.280 nan 0.000 0.522 688 C N -0.866 118.528 119.300 0.156 0.000 2.442 688 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 688 C C 1.195 176.193 174.990 0.014 0.000 1.237 688 C CA 1.073 60.150 59.018 0.099 0.000 1.722 688 C CB -1.223 26.593 27.740 0.126 0.000 2.056 688 C HN 0.327 nan 8.230 nan 0.000 0.469 689 T N 0.797 115.361 114.554 0.016 0.000 2.824 689 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 689 T C -1.057 173.679 174.700 0.060 0.000 0.995 689 T CA 0.090 62.221 62.100 0.051 0.000 1.009 689 T CB 1.395 70.286 68.868 0.038 0.000 0.955 689 T HN 0.298 nan 8.240 nan 0.000 0.452 690 D N 2.037 122.480 120.400 0.072 0.000 2.280 690 D HA 0.323 4.963 4.640 -0.000 0.000 0.236 690 D C 0.071 176.406 176.300 0.058 0.000 1.082 690 D CA -0.461 53.579 54.000 0.067 0.000 0.834 690 D CB 0.468 41.312 40.800 0.072 0.000 1.100 690 D HN 0.499 nan 8.370 nan 0.000 0.486 691 K N 0.830 121.262 120.400 0.054 0.000 3.209 691 K HA -0.238 4.082 4.320 -0.000 0.000 0.289 691 K C -0.584 176.037 176.600 0.035 0.000 1.191 691 K CA 0.808 57.122 56.287 0.045 0.000 0.851 691 K CB -0.909 31.618 32.500 0.046 0.000 1.242 691 K HN 0.317 nan 8.250 nan 0.000 0.480 692 K N 0.057 120.477 120.400 0.034 0.000 2.469 692 K HA 0.360 4.680 4.320 -0.000 0.000 0.254 692 K C -2.724 173.888 176.600 0.019 0.000 0.939 692 K CA -2.039 54.263 56.287 0.025 0.000 0.812 692 K CB 1.561 34.080 32.500 0.031 0.000 1.301 692 K HN -0.230 nan 8.250 nan 0.000 0.433 693 P HA 0.262 nan 4.420 nan 0.000 0.271 693 P C -1.374 175.929 177.300 0.006 0.000 1.216 693 P CA -0.368 62.728 63.100 -0.006 0.000 0.771 693 P CB 1.069 32.750 31.700 -0.032 0.000 0.864 694 A N 2.260 125.091 122.820 0.018 0.000 2.513 694 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 694 A C 0.866 178.485 177.584 0.059 0.000 1.052 694 A CA -0.122 51.932 52.037 0.030 0.000 0.714 694 A CB 1.112 20.129 19.000 0.027 0.000 1.279 694 A HN 0.394 nan 8.150 nan 0.000 0.397 695 A N 1.847 124.705 122.820 0.064 0.000 2.024 695 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 695 A C 1.780 179.440 177.584 0.128 0.000 1.164 695 A CA 1.835 53.946 52.037 0.124 0.000 0.643 695 A CB -0.590 18.472 19.000 0.103 0.000 0.806 695 A HN 1.264 nan 8.150 nan 0.000 0.451 696 I N -0.166 120.429 120.570 0.042 0.000 2.286 696 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 696 I C 1.842 177.950 176.117 -0.015 0.000 1.115 696 I CA 1.626 62.905 61.300 -0.034 0.000 1.392 696 I CB -0.167 37.732 38.000 -0.169 0.000 1.065 696 I HN 0.291 nan 8.210 nan 0.000 0.418 697 N N 0.410 119.133 118.700 0.038 0.000 2.188 697 N HA -0.245 4.495 4.740 -0.000 0.000 0.184 697 N C 1.463 177.050 175.510 0.129 0.000 1.018 697 N CA 1.441 54.529 53.050 0.062 0.000 0.858 697 N CB -0.615 37.922 38.487 0.082 0.000 0.989 697 N HN 0.627 nan 8.380 nan 0.000 0.426 698 W N 1.508 122.795 121.300 -0.022 0.000 2.381 698 W HA -0.037 4.624 4.660 0.000 0.000 0.301 698 W C 1.460 177.967 176.519 -0.019 0.000 1.205 698 W CA 0.775 58.117 57.345 -0.005 0.000 1.285 698 W CB -0.117 29.354 29.460 0.019 0.000 1.133 698 W HN -0.022 nan 8.180 nan 0.000 0.521 699 I N 0.534 121.089 120.570 -0.026 0.000 2.400 699 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 699 I C 1.968 177.977 176.117 -0.181 0.000 1.109 699 I CA 1.251 62.452 61.300 -0.166 0.000 1.425 699 I CB -0.383 37.590 38.000 -0.045 0.000 1.094 699 I HN -0.102 nan 8.210 nan 0.000 0.425 700 E N 0.812 120.930 120.200 -0.137 0.000 2.460 700 E HA 0.251 4.600 4.350 -0.000 0.000 0.200 700 E C 0.832 177.363 176.600 -0.115 0.000 1.011 700 E CA 0.403 56.714 56.400 -0.148 0.000 0.912 700 E CB 0.594 30.189 29.700 -0.176 0.000 0.953 700 E HN 0.420 nan 8.360 nan 0.000 0.494 701 G N 2.073 110.818 108.800 -0.092 0.000 2.758 701 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.686 701 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.686 701 G C -0.638 174.248 174.900 -0.023 0.000 1.389 701 G CA -0.240 44.825 45.100 -0.059 0.000 0.845 701 G HN 0.189 nan 8.290 nan 0.000 0.572 702 R N 0.572 121.075 120.500 0.005 0.000 2.536 702 R HA 0.587 4.927 4.340 -0.000 0.000 0.269 702 R C 0.941 177.261 176.300 0.034 0.000 1.113 702 R CA 0.784 56.898 56.100 0.024 0.000 0.948 702 R CB 1.091 31.413 30.300 0.036 0.000 1.237 702 R HN 2.818 nan 8.270 nan 0.000 0.441 703 G N 3.460 112.282 108.800 0.037 0.000 2.536 703 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 703 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 703 G C -1.173 173.741 174.900 0.023 0.000 1.152 703 G CA -0.077 45.045 45.100 0.036 0.000 0.970 703 G HN 0.484 nan 8.290 nan 0.000 0.549 704 K N 1.086 121.500 120.400 0.022 0.000 2.185 704 K HA 0.639 4.959 4.320 -0.000 0.000 0.269 704 K C -0.554 176.050 176.600 0.006 0.000 0.987 704 K CA -0.351 55.942 56.287 0.010 0.000 0.865 704 K CB 1.694 34.199 32.500 0.009 0.000 1.090 704 K HN 0.438 nan 8.250 nan 0.000 0.450 705 S N 1.477 117.170 115.700 -0.011 0.000 2.437 705 S HA 0.533 5.002 4.470 -0.000 0.000 0.305 705 S C -0.268 174.318 174.600 -0.023 0.000 1.109 705 S CA -0.773 57.411 58.200 -0.027 0.000 1.099 705 S CB 1.169 64.336 63.200 -0.055 0.000 1.004 705 S HN 0.291 nan 8.310 nan 0.000 0.475 706 V N 3.018 122.921 119.914 -0.019 0.000 2.925 706 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 706 V C -0.657 175.428 176.094 -0.014 0.000 1.104 706 V CA -0.759 61.533 62.300 -0.014 0.000 0.954 706 V CB 2.154 33.973 31.823 -0.007 0.000 1.022 706 V HN 0.601 nan 8.190 nan 0.000 0.427 707 V N 2.980 122.888 119.914 -0.011 0.000 2.735 707 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 707 V C -0.954 175.139 176.094 -0.001 0.000 1.061 707 V CA -0.192 62.105 62.300 -0.005 0.000 0.913 707 V CB 1.831 33.653 31.823 -0.003 0.000 1.005 707 V HN 1.135 nan 8.190 nan 0.000 0.428 708 C N 5.653 124.950 119.300 -0.005 0.000 2.898 708 C HA 0.953 5.413 4.460 -0.000 0.000 0.304 708 C C -0.948 174.020 174.990 -0.036 0.000 1.237 708 C CA -0.004 59.007 59.018 -0.012 0.000 1.529 708 C CB 1.538 29.268 27.740 -0.017 0.000 2.021 708 C HN 1.121 nan 8.230 nan 0.000 0.474 709 E N 2.778 122.952 120.200 -0.043 0.000 2.407 709 E HA 0.790 5.140 4.350 -0.000 0.000 0.279 709 E C -1.390 175.157 176.600 -0.089 0.000 1.012 709 E CA -0.757 55.572 56.400 -0.118 0.000 0.800 709 E CB 1.714 31.390 29.700 -0.039 0.000 1.276 709 E HN 1.201 nan 8.360 nan 0.000 0.452 710 A N 0.707 123.427 122.820 -0.167 0.000 2.601 710 A HA 0.603 4.922 4.320 -0.000 0.000 0.291 710 A C -1.719 175.824 177.584 -0.069 0.000 1.075 710 A CA -0.663 51.333 52.037 -0.069 0.000 0.671 710 A CB 1.881 20.851 19.000 -0.050 0.000 1.277 710 A HN 0.384 nan 8.150 nan 0.000 0.417 711 V N 2.237 122.166 119.914 0.025 0.000 2.444 711 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 711 V C -0.872 175.244 176.094 0.037 0.000 1.022 711 V CA -0.470 61.872 62.300 0.069 0.000 0.850 711 V CB 1.486 33.382 31.823 0.123 0.000 0.992 711 V HN 0.649 nan 8.190 nan 0.000 0.426 712 I N 6.432 127.019 120.570 0.028 0.000 2.312 712 I HA 0.413 4.582 4.170 -0.000 0.000 0.290 712 I C -2.416 173.718 176.117 0.028 0.000 1.008 712 I CA -2.821 58.492 61.300 0.021 0.000 1.226 712 I CB 1.341 39.347 38.000 0.010 0.000 1.371 712 I HN 0.331 nan 8.210 nan 0.000 0.468 713 P HA 0.068 nan 4.420 nan 0.000 0.267 713 P C 0.738 178.050 177.300 0.020 0.000 1.200 713 P CA 0.083 63.197 63.100 0.024 0.000 0.772 713 P CB 0.887 32.598 31.700 0.019 0.000 0.855 714 A N 4.037 126.869 122.820 0.020 0.000 1.948 714 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 714 A C 2.068 179.661 177.584 0.013 0.000 1.177 714 A CA 1.856 53.903 52.037 0.017 0.000 0.636 714 A CB -1.085 17.925 19.000 0.016 0.000 0.815 714 A HN 0.565 nan 8.150 nan 0.000 0.449 715 K N -0.592 119.815 120.400 0.012 0.000 2.097 715 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 715 K C 1.784 178.390 176.600 0.010 0.000 1.050 715 K CA 1.387 57.680 56.287 0.010 0.000 0.938 715 K CB -0.186 32.320 32.500 0.009 0.000 0.718 715 K HN 0.281 nan 8.250 nan 0.000 0.442 716 V N 0.533 120.454 119.914 0.011 0.000 2.427 716 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 716 V C 2.191 178.291 176.094 0.010 0.000 1.051 716 V CA 1.237 63.543 62.300 0.011 0.000 1.048 716 V CB 0.022 31.852 31.823 0.012 0.000 0.666 716 V HN 0.126 nan 8.190 nan 0.000 0.456 717 V N 0.208 120.129 119.914 0.011 0.000 2.343 717 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 717 V C 2.529 178.628 176.094 0.009 0.000 1.051 717 V CA 2.501 64.808 62.300 0.011 0.000 1.036 717 V CB -0.753 31.078 31.823 0.013 0.000 0.654 717 V HN 0.526 nan 8.190 nan 0.000 0.451 718 R N 0.136 120.641 120.500 0.009 0.000 2.057 718 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 718 R C 2.282 178.585 176.300 0.006 0.000 1.136 718 R CA 1.808 57.912 56.100 0.007 0.000 0.952 718 R CB -0.162 30.142 30.300 0.007 0.000 0.848 718 R HN 0.599 nan 8.270 nan 0.000 0.430 719 E N -0.341 119.863 120.200 0.006 0.000 2.112 719 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 719 E C 1.944 178.547 176.600 0.006 0.000 0.979 719 E CA 1.171 57.574 56.400 0.006 0.000 0.814 719 E CB 0.318 30.021 29.700 0.006 0.000 0.762 719 E HN 0.187 nan 8.360 nan 0.000 0.460 720 V N 0.924 120.842 119.914 0.007 0.000 2.492 720 V HA -0.081 4.039 4.120 -0.000 0.000 0.241 720 V C 2.013 178.111 176.094 0.007 0.000 1.041 720 V CA 0.911 63.216 62.300 0.007 0.000 1.057 720 V CB -0.107 31.721 31.823 0.009 0.000 0.711 720 V HN 0.199 nan 8.190 nan 0.000 0.468 721 L N -0.195 121.032 121.223 0.007 0.000 2.558 721 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 721 L C 0.709 177.581 176.870 0.003 0.000 1.128 721 L CA 0.121 54.964 54.840 0.005 0.000 0.868 721 L CB -0.187 41.876 42.059 0.006 0.000 1.006 721 L HN 0.262 nan 8.230 nan 0.000 0.454 722 K N 0.844 121.246 120.400 0.004 0.000 3.096 722 K HA -0.189 4.131 4.320 -0.000 0.000 0.266 722 K C 0.152 176.753 176.600 0.002 0.000 1.043 722 K CA 0.997 57.286 56.287 0.002 0.000 0.758 722 K CB -2.190 30.310 32.500 0.001 0.000 1.260 722 K HN 0.480 nan 8.250 nan 0.000 0.481 723 T N -1.893 112.662 114.554 0.003 0.000 2.630 723 T HA 0.568 4.918 4.350 -0.000 0.000 0.300 723 T C -1.158 173.545 174.700 0.006 0.000 1.261 723 T CA 0.301 62.403 62.100 0.003 0.000 1.060 723 T CB 1.651 70.520 68.868 0.002 0.000 1.670 723 T HN 0.285 nan 8.240 nan 0.000 0.473 724 T N -1.246 113.312 114.554 0.007 0.000 2.916 724 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 724 T C 1.051 175.758 174.700 0.012 0.000 1.064 724 T CA -0.130 61.976 62.100 0.009 0.000 1.011 724 T CB 1.132 70.005 68.868 0.009 0.000 1.152 724 T HN 0.451 nan 8.240 nan 0.000 0.510 725 T N 0.427 114.991 114.554 0.016 0.000 2.746 725 T HA -0.096 4.253 4.350 -0.000 0.000 0.267 725 T C 1.649 176.362 174.700 0.021 0.000 1.039 725 T CA 1.788 63.900 62.100 0.021 0.000 1.142 725 T CB -0.392 68.491 68.868 0.026 0.000 0.866 725 T HN 0.822 nan 8.240 nan 0.000 0.444 726 E N 0.660 120.871 120.200 0.018 0.000 2.051 726 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 726 E C 2.409 179.017 176.600 0.014 0.000 0.991 726 E CA 1.070 57.480 56.400 0.016 0.000 0.799 726 E CB -0.187 29.521 29.700 0.013 0.000 0.748 726 E HN 0.471 nan 8.360 nan 0.000 0.449 727 A N 1.006 123.832 122.820 0.011 0.000 1.902 727 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 727 A C 2.180 179.770 177.584 0.010 0.000 1.181 727 A CA 1.495 53.537 52.037 0.009 0.000 0.623 727 A CB -0.400 18.603 19.000 0.006 0.000 0.818 727 A HN 0.271 nan 8.150 nan 0.000 0.443 728 M N -0.448 119.159 119.600 0.012 0.000 2.080 728 M HA -0.112 4.367 4.480 -0.000 0.000 0.260 728 M C 2.195 178.506 176.300 0.018 0.000 1.068 728 M CA 1.475 56.782 55.300 0.013 0.000 1.109 728 M CB -1.141 31.467 32.600 0.014 0.000 1.342 728 M HN 0.437 nan 8.290 nan 0.000 0.405 729 I N -0.462 120.122 120.570 0.023 0.000 2.252 729 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 729 I C 2.363 178.495 176.117 0.025 0.000 1.102 729 I CA 1.095 62.412 61.300 0.029 0.000 1.385 729 I CB -0.365 37.655 38.000 0.033 0.000 1.064 729 I HN 0.240 nan 8.210 nan 0.000 0.414 730 E N 0.684 120.895 120.200 0.019 0.000 2.077 730 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 730 E C 2.176 178.785 176.600 0.015 0.000 0.989 730 E CA 1.163 57.572 56.400 0.016 0.000 0.800 730 E CB -0.108 29.599 29.700 0.012 0.000 0.746 730 E HN 0.224 nan 8.360 nan 0.000 0.452 731 V N 0.855 120.777 119.914 0.013 0.000 2.307 731 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 731 V C 2.166 178.270 176.094 0.017 0.000 1.045 731 V CA 1.941 64.247 62.300 0.010 0.000 1.024 731 V CB -0.751 31.074 31.823 0.003 0.000 0.651 731 V HN 0.334 nan 8.190 nan 0.000 0.449 732 N N 0.330 119.044 118.700 0.023 0.000 2.069 732 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 732 N C 1.655 177.190 175.510 0.042 0.000 1.031 732 N CA 1.873 54.943 53.050 0.033 0.000 0.852 732 N CB -0.245 38.264 38.487 0.037 0.000 1.018 732 N HN 0.470 nan 8.380 nan 0.000 0.423 733 I N 0.263 120.856 120.570 0.038 0.000 2.179 733 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 733 I C 1.530 177.671 176.117 0.040 0.000 1.088 733 I CA 0.955 62.279 61.300 0.041 0.000 1.357 733 I CB -0.337 37.682 38.000 0.033 0.000 1.051 733 I HN 0.278 nan 8.210 nan 0.000 0.409 734 N N 0.542 119.259 118.700 0.029 0.000 2.457 734 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 734 N C 1.665 177.189 175.510 0.022 0.000 1.050 734 N CA 0.790 53.855 53.050 0.024 0.000 0.906 734 N CB 0.179 38.675 38.487 0.015 0.000 0.968 734 N HN 0.473 nan 8.380 nan 0.000 0.445 735 K N 0.929 121.342 120.400 0.023 0.000 2.157 735 K HA 0.100 4.420 4.320 -0.000 0.000 0.207 735 K C 1.210 177.826 176.600 0.027 0.000 1.030 735 K CA 0.259 56.554 56.287 0.014 0.000 0.965 735 K CB 0.165 32.668 32.500 0.005 0.000 0.877 735 K HN -0.144 nan 8.250 nan 0.000 0.460 736 N N 1.051 119.779 118.700 0.047 0.000 2.309 736 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 736 N C 1.726 177.344 175.510 0.180 0.000 1.018 736 N CA 0.958 54.059 53.050 0.085 0.000 0.876 736 N CB 0.065 38.606 38.487 0.091 0.000 0.972 736 N HN 0.250 nan 8.380 nan 0.000 0.434 737 L N -0.865 120.449 121.223 0.152 0.000 2.416 737 L HA 0.129 4.469 4.340 -0.000 0.000 0.188 737 L C 2.058 179.024 176.870 0.160 0.000 1.145 737 L CA 0.267 55.221 54.840 0.190 0.000 0.826 737 L CB -0.662 41.452 42.059 0.092 0.000 1.064 737 L HN -0.158 nan 8.230 nan 0.000 0.490 738 V N 0.751 120.718 119.914 0.087 0.000 2.295 738 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 738 V C 2.614 178.737 176.094 0.049 0.000 1.049 738 V CA 2.106 64.443 62.300 0.062 0.000 1.024 738 V CB -1.398 30.447 31.823 0.038 0.000 0.648 738 V HN 0.599 nan 8.190 nan 0.000 0.447 739 G N -0.451 108.369 108.800 0.033 0.000 2.421 739 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 739 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 739 G C 1.852 176.740 174.900 -0.019 0.000 1.171 739 G CA 1.199 46.300 45.100 0.003 0.000 0.775 739 G HN 0.503 nan 8.290 nan 0.000 0.543 740 S N 1.009 116.691 115.700 -0.030 0.000 2.382 740 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 740 S C 2.762 177.311 174.600 -0.085 0.000 1.027 740 S CA 1.211 59.322 58.200 -0.147 0.000 0.991 740 S CB -0.351 62.638 63.200 -0.351 0.000 0.823 740 S HN 0.601 nan 8.310 nan 0.000 0.469 741 A N 1.730 124.597 122.820 0.080 0.000 1.902 741 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 741 A C 2.073 179.674 177.584 0.029 0.000 1.181 741 A CA 1.394 53.494 52.037 0.106 0.000 0.623 741 A CB -0.500 18.578 19.000 0.131 0.000 0.818 741 A HN 0.358 nan 8.150 nan 0.000 0.443 742 M N -0.275 119.333 119.600 0.013 0.000 2.213 742 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 742 M C 2.271 178.559 176.300 -0.020 0.000 1.062 742 M CA 1.322 56.621 55.300 -0.001 0.000 1.105 742 M CB -1.557 31.042 32.600 -0.002 0.000 1.385 742 M HN 0.466 nan 8.290 nan 0.000 0.417 743 A N -0.590 122.205 122.820 -0.042 0.000 2.206 743 A HA 0.368 4.688 4.320 -0.000 0.000 0.211 743 A C 1.553 179.096 177.584 -0.069 0.000 1.158 743 A CA 0.907 52.908 52.037 -0.060 0.000 0.761 743 A CB -0.882 18.067 19.000 -0.085 0.000 0.801 743 A HN 0.658 nan 8.150 nan 0.000 0.473 744 G N -0.305 108.459 108.800 -0.060 0.000 2.256 744 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.272 744 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.272 744 G C 0.194 175.031 174.900 -0.105 0.000 1.076 744 G CA 0.550 45.616 45.100 -0.057 0.000 0.882 744 G HN 1.063 nan 8.290 nan 0.000 0.497 745 S N -0.505 115.088 115.700 -0.179 0.000 2.562 745 S HA 0.723 5.192 4.470 -0.000 0.000 0.275 745 S C 0.481 174.890 174.600 -0.319 0.000 1.281 745 S CA -0.756 57.257 58.200 -0.313 0.000 1.045 745 S CB 0.379 63.260 63.200 -0.531 0.000 0.962 745 S HN 0.407 nan 8.310 nan 0.000 0.503 746 I N 4.272 124.646 120.570 -0.327 0.000 2.420 746 I HA 0.381 4.551 4.170 -0.000 0.000 0.282 746 I C 1.244 176.985 176.117 -0.627 0.000 1.019 746 I CA 0.123 61.217 61.300 -0.344 0.000 1.130 746 I CB 0.281 38.164 38.000 -0.195 0.000 1.262 746 I HN 1.029 nan 8.210 nan 0.000 0.454 747 G N 4.880 113.027 108.800 -1.088 0.000 2.199 747 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 747 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 747 G C 0.810 175.267 174.900 -0.740 0.000 0.982 747 G CA 0.021 44.272 45.100 -1.416 0.000 0.632 747 G HN 0.894 nan 8.290 nan 0.000 0.529 748 G N -0.117 108.244 108.800 -0.731 0.000 4.178 748 G HA2 0.485 4.445 3.960 -0.000 0.000 0.287 748 G HA3 0.485 4.445 3.960 -0.000 0.000 0.287 748 G C 0.061 174.611 174.900 -0.584 0.000 1.293 748 G CA -0.453 44.340 45.100 -0.512 0.000 1.393 748 G HN 0.397 nan 8.290 nan 0.000 0.623 749 Y N 1.512 121.716 120.300 -0.161 0.000 2.928 749 Y HA 0.240 4.789 4.550 -0.001 0.000 0.390 749 Y C 0.719 176.616 175.900 -0.006 0.000 1.101 749 Y CA -0.842 57.222 58.100 -0.060 0.000 1.777 749 Y CB -0.318 38.134 38.460 -0.013 0.000 1.720 749 Y HN 0.588 nan 8.280 nan 0.000 0.484 750 N N -2.003 116.712 118.700 0.026 0.000 2.934 750 N HA 0.650 5.390 4.740 -0.000 0.000 0.253 750 N C 0.112 175.639 175.510 0.028 0.000 1.466 750 N CA -0.520 52.560 53.050 0.050 0.000 0.858 750 N CB 0.773 39.291 38.487 0.051 0.000 1.459 750 N HN -0.054 nan 8.380 nan 0.000 0.532 751 A N -0.280 122.581 122.820 0.068 0.000 1.850 751 A HA 0.059 4.378 4.320 -0.000 0.000 0.212 751 A C 0.812 178.480 177.584 0.140 0.000 1.208 751 A CA 1.647 53.726 52.037 0.070 0.000 0.609 751 A CB -0.992 18.044 19.000 0.059 0.000 0.860 751 A HN 0.987 nan 8.150 nan 0.000 0.448 752 H N -4.826 114.225 119.070 -0.033 0.000 3.237 752 H HA 0.658 5.214 4.556 -0.000 0.000 0.224 752 H C 0.791 176.093 175.328 -0.043 0.000 1.370 752 H CA 0.094 56.118 56.048 -0.040 0.000 1.112 752 H CB -0.163 29.578 29.762 -0.034 0.000 2.482 752 H HN 0.264 nan 8.280 nan 0.000 0.561 753 A N 1.361 124.132 122.820 -0.082 0.000 1.927 753 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 753 A C 2.584 180.064 177.584 -0.174 0.000 1.185 753 A CA 2.138 54.088 52.037 -0.145 0.000 0.639 753 A CB -0.977 17.982 19.000 -0.068 0.000 0.820 753 A HN 0.768 nan 8.150 nan 0.000 0.451 754 A N -0.187 122.558 122.820 -0.126 0.000 1.978 754 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 754 A C 1.950 179.449 177.584 -0.141 0.000 1.170 754 A CA 1.892 53.850 52.037 -0.132 0.000 0.636 754 A CB -0.618 18.328 19.000 -0.089 0.000 0.810 754 A HN 0.567 nan 8.150 nan 0.000 0.448 755 N N -0.181 118.434 118.700 -0.141 0.000 2.106 755 N HA -0.099 4.640 4.740 -0.000 0.000 0.188 755 N C 1.491 176.908 175.510 -0.154 0.000 1.029 755 N CA 1.531 54.511 53.050 -0.116 0.000 0.848 755 N CB -0.382 38.066 38.487 -0.064 0.000 1.007 755 N HN 0.438 nan 8.380 nan 0.000 0.423 756 I N 0.288 120.717 120.570 -0.236 0.000 2.202 756 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 756 I C 2.233 178.258 176.117 -0.154 0.000 1.091 756 I CA 0.533 61.724 61.300 -0.181 0.000 1.368 756 I CB -0.497 37.381 38.000 -0.204 0.000 1.058 756 I HN -0.123 nan 8.210 nan 0.000 0.410 757 V N 0.228 120.009 119.914 -0.221 0.000 2.287 757 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 757 V C 2.473 178.329 176.094 -0.396 0.000 1.053 757 V CA 2.540 64.619 62.300 -0.368 0.000 1.027 757 V CB -1.103 30.429 31.823 -0.484 0.000 0.646 757 V HN 0.471 nan 8.190 nan 0.000 0.447 758 T N 0.264 114.664 114.554 -0.257 0.000 2.746 758 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 758 T C 2.048 176.738 174.700 -0.016 0.000 1.039 758 T CA 1.593 63.616 62.100 -0.129 0.000 1.142 758 T CB -0.439 68.379 68.868 -0.084 0.000 0.866 758 T HN 0.576 nan 8.240 nan 0.000 0.444 759 A N 1.138 123.942 122.820 -0.026 0.000 1.877 759 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 759 A C 2.298 179.910 177.584 0.047 0.000 1.186 759 A CA 1.195 53.237 52.037 0.010 0.000 0.620 759 A CB -0.737 18.258 19.000 -0.008 0.000 0.822 759 A HN 0.521 nan 8.150 nan 0.000 0.443 760 I N -1.968 118.638 120.570 0.060 0.000 2.252 760 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 760 I C 2.354 178.594 176.117 0.205 0.000 1.102 760 I CA 1.092 62.459 61.300 0.111 0.000 1.385 760 I CB -0.425 37.642 38.000 0.112 0.000 1.064 760 I HN 0.317 nan 8.210 nan 0.000 0.414 761 Y N 1.000 121.287 120.300 -0.022 0.000 2.128 761 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 761 Y C 2.474 178.369 175.900 -0.009 0.000 1.154 761 Y CA 1.130 59.220 58.100 -0.016 0.000 1.149 761 Y CB -0.710 37.742 38.460 -0.013 0.000 0.976 761 Y HN 0.095 nan 8.280 nan 0.000 0.505 762 I N -0.799 119.868 120.570 0.161 0.000 2.252 762 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 762 I C 2.536 178.686 176.117 0.055 0.000 1.102 762 I CA 1.178 62.531 61.300 0.087 0.000 1.385 762 I CB -0.650 37.392 38.000 0.070 0.000 1.064 762 I HN 0.127 nan 8.210 nan 0.000 0.414 763 A N -0.285 122.567 122.820 0.053 0.000 1.933 763 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 763 A C 2.100 179.692 177.584 0.015 0.000 1.175 763 A CA 1.559 53.615 52.037 0.032 0.000 0.628 763 A CB -0.923 18.096 19.000 0.032 0.000 0.814 763 A HN 0.576 nan 8.150 nan 0.000 0.444 764 C N -0.780 118.524 119.300 0.007 0.000 2.693 764 C HA 0.492 4.951 4.460 -0.000 0.000 0.286 764 C C 1.741 176.699 174.990 -0.055 0.000 1.277 764 C CA -0.149 58.852 59.018 -0.028 0.000 1.705 764 C CB -1.230 26.483 27.740 -0.045 0.000 1.879 764 C HN 1.058 nan 8.230 nan 0.000 0.607 765 G N 1.426 110.205 108.800 -0.035 0.000 2.198 765 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 765 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 765 G C 0.015 174.865 174.900 -0.083 0.000 1.025 765 G CA 0.093 45.169 45.100 -0.041 0.000 0.769 765 G HN 0.528 nan 8.290 nan 0.000 0.507 766 Q N -0.138 119.580 119.800 -0.137 0.000 2.222 766 Q HA 0.367 4.706 4.340 -0.000 0.000 0.211 766 Q C -0.075 175.864 176.000 -0.103 0.000 1.013 766 Q CA -0.611 55.039 55.803 -0.255 0.000 0.993 766 Q CB 0.550 28.853 28.738 -0.726 0.000 1.151 766 Q HN 0.310 nan 8.270 nan 0.000 0.544 767 D N 0.103 120.455 120.400 -0.080 0.000 2.393 767 D HA 0.245 4.885 4.640 -0.000 0.000 0.232 767 D C 0.408 176.805 176.300 0.161 0.000 1.192 767 D CA -0.096 53.926 54.000 0.037 0.000 0.882 767 D CB 0.890 41.709 40.800 0.032 0.000 1.038 767 D HN 0.523 nan 8.370 nan 0.000 0.499 768 A N 3.837 126.752 122.820 0.159 0.000 2.024 768 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 768 A C 2.064 179.722 177.584 0.123 0.000 1.164 768 A CA 1.708 53.857 52.037 0.186 0.000 0.643 768 A CB -0.264 18.804 19.000 0.113 0.000 0.806 768 A HN 0.615 nan 8.150 nan 0.000 0.451 769 A N -0.905 121.972 122.820 0.094 0.000 2.067 769 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 769 A C 1.908 179.536 177.584 0.073 0.000 1.158 769 A CA 1.319 53.395 52.037 0.065 0.000 0.661 769 A CB -0.407 18.625 19.000 0.053 0.000 0.801 769 A HN 0.663 nan 8.150 nan 0.000 0.452 770 Q N -0.684 119.190 119.800 0.123 0.000 2.482 770 Q HA -0.077 4.263 4.340 -0.000 0.000 0.209 770 Q C 1.449 177.508 176.000 0.099 0.000 0.961 770 Q CA 0.496 56.381 55.803 0.136 0.000 0.945 770 Q CB -0.200 28.649 28.738 0.184 0.000 1.012 770 Q HN 0.759 nan 8.270 nan 0.000 0.515 771 N N -0.018 118.696 118.700 0.022 0.000 2.364 771 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 771 N C 1.354 176.825 175.510 -0.065 0.000 1.022 771 N CA 0.743 53.722 53.050 -0.118 0.000 0.883 771 N CB 0.077 38.484 38.487 -0.134 0.000 0.965 771 N HN -0.002 nan 8.380 nan 0.000 0.438 772 V N -0.329 119.575 119.914 -0.017 0.000 2.231 772 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 772 V C 2.229 178.318 176.094 -0.008 0.000 1.054 772 V CA 2.220 64.512 62.300 -0.014 0.000 1.015 772 V CB -1.129 30.696 31.823 0.004 0.000 0.638 772 V HN 0.585 nan 8.190 nan 0.000 0.444 773 G N -1.968 106.844 108.800 0.019 0.000 2.595 773 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 773 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 773 G C 1.708 176.636 174.900 0.048 0.000 1.141 773 G CA 0.720 45.844 45.100 0.040 0.000 0.806 773 G HN 0.472 nan 8.290 nan 0.000 0.530 774 S N 1.109 116.830 115.700 0.034 0.000 2.442 774 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 774 S C 2.450 177.031 174.600 -0.031 0.000 1.007 774 S CA 1.081 59.297 58.200 0.027 0.000 0.965 774 S CB -0.058 63.168 63.200 0.043 0.000 0.773 774 S HN 0.305 nan 8.310 nan 0.000 0.504 775 S N 1.751 117.415 115.700 -0.061 0.000 2.522 775 S HA 0.107 4.577 4.470 -0.000 0.000 0.227 775 S C 0.477 175.073 174.600 -0.005 0.000 0.986 775 S CA -0.118 58.041 58.200 -0.069 0.000 0.929 775 S CB -0.214 62.929 63.200 -0.094 0.000 0.769 775 S HN 0.460 nan 8.310 nan 0.000 0.529 776 N N 1.719 120.450 118.700 0.053 0.000 2.357 776 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 776 N C -0.475 175.180 175.510 0.243 0.000 1.250 776 N CA 0.422 53.557 53.050 0.143 0.000 0.862 776 N CB 0.331 39.017 38.487 0.333 0.000 1.066 776 N HN 0.284 nan 8.380 nan 0.000 0.468 777 C N 3.602 123.055 119.300 0.255 0.000 3.247 777 C HA 0.556 5.016 4.460 -0.000 0.000 0.375 777 C C -1.007 174.179 174.990 0.328 0.000 1.102 777 C CA -0.991 58.195 59.018 0.281 0.000 1.227 777 C CB 0.401 28.212 27.740 0.119 0.000 1.586 777 C HN 0.765 nan 8.230 nan 0.000 0.544 778 I N 4.970 125.766 120.570 0.376 0.000 2.418 778 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 778 I C -0.201 176.024 176.117 0.182 0.000 1.008 778 I CA 0.315 61.817 61.300 0.338 0.000 1.104 778 I CB 1.806 40.047 38.000 0.402 0.000 1.264 778 I HN 0.772 nan 8.210 nan 0.000 0.438 779 T N 8.256 122.898 114.554 0.146 0.000 2.749 779 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 779 T C -0.291 174.455 174.700 0.076 0.000 0.970 779 T CA -0.342 61.809 62.100 0.085 0.000 0.980 779 T CB 0.739 69.648 68.868 0.069 0.000 0.924 779 T HN 0.355 nan 8.240 nan 0.000 0.456 780 L N 3.865 125.119 121.223 0.052 0.000 2.342 780 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 780 L C -0.331 176.565 176.870 0.043 0.000 1.008 780 L CA -0.900 53.978 54.840 0.063 0.000 0.818 780 L CB 1.920 44.035 42.059 0.093 0.000 1.296 780 L HN 0.436 nan 8.230 nan 0.000 0.427 781 M N 2.145 121.789 119.600 0.073 0.000 2.446 781 M HA 0.490 4.970 4.480 -0.000 0.000 0.294 781 M C -1.286 175.092 176.300 0.131 0.000 1.158 781 M CA -0.480 54.868 55.300 0.079 0.000 0.899 781 M CB 3.173 35.798 32.600 0.042 0.000 1.687 781 M HN 0.541 nan 8.290 nan 0.000 0.455 782 E N 0.758 121.074 120.200 0.192 0.000 2.429 782 E HA 0.723 5.073 4.350 -0.000 0.000 0.276 782 E C -1.244 175.435 176.600 0.131 0.000 0.953 782 E CA -0.967 55.524 56.400 0.152 0.000 0.787 782 E CB 2.556 32.348 29.700 0.153 0.000 1.307 782 E HN 0.744 nan 8.360 nan 0.000 0.458 783 A N 1.089 123.954 122.820 0.075 0.000 2.354 783 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 783 A C -0.211 177.404 177.584 0.052 0.000 1.109 783 A CA 0.037 52.109 52.037 0.058 0.000 0.800 783 A CB 1.097 20.117 19.000 0.034 0.000 1.045 783 A HN 0.328 nan 8.150 nan 0.000 0.489 784 S N -0.013 115.721 115.700 0.056 0.000 2.685 784 S HA 0.837 5.307 4.470 -0.000 0.000 0.282 784 S C -0.011 174.607 174.600 0.030 0.000 1.159 784 S CA 0.678 58.902 58.200 0.040 0.000 0.833 784 S CB 1.203 64.454 63.200 0.085 0.000 1.151 784 S HN 2.760 nan 8.310 nan 0.000 0.485 785 G N 2.135 110.946 108.800 0.019 0.000 2.757 785 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.638 785 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.638 785 G C -2.217 172.688 174.900 0.008 0.000 1.344 785 G CA -0.214 44.895 45.100 0.016 0.000 0.855 785 G HN 0.612 nan 8.290 nan 0.000 0.537 786 P HA -0.045 nan 4.420 nan 0.000 0.215 786 P C 1.715 179.017 177.300 0.004 0.000 1.163 786 P CA 2.920 66.023 63.100 0.004 0.000 0.894 786 P CB -0.045 31.659 31.700 0.005 0.000 0.791 787 T N -5.613 108.945 114.554 0.007 0.000 3.293 787 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 787 T C 0.147 174.853 174.700 0.009 0.000 1.003 787 T CA -0.540 61.563 62.100 0.006 0.000 0.916 787 T CB -1.579 67.293 68.868 0.006 0.000 1.134 787 T HN 0.048 nan 8.240 nan 0.000 0.530 788 N N 1.362 120.068 118.700 0.010 0.000 2.696 788 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 788 N C 0.622 176.143 175.510 0.019 0.000 1.090 788 N CA 1.018 54.077 53.050 0.014 0.000 0.716 788 N CB -0.556 37.937 38.487 0.010 0.000 1.020 788 N HN 0.681 nan 8.380 nan 0.000 0.548 789 E N -0.589 119.623 120.200 0.019 0.000 2.473 789 E HA 0.026 4.376 4.350 -0.000 0.000 0.204 789 E C -0.395 176.221 176.600 0.026 0.000 0.994 789 E CA -0.008 56.404 56.400 0.020 0.000 0.945 789 E CB 0.395 30.105 29.700 0.016 0.000 0.990 789 E HN 0.340 nan 8.360 nan 0.000 0.493 790 D N 0.900 121.320 120.400 0.033 0.000 2.283 790 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 790 D C -0.504 175.832 176.300 0.059 0.000 1.072 790 D CA -0.335 53.691 54.000 0.042 0.000 0.929 790 D CB 1.573 42.401 40.800 0.046 0.000 1.182 790 D HN -0.054 nan 8.370 nan 0.000 0.433 791 L N 2.765 124.024 121.223 0.060 0.000 2.265 791 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 791 L C -1.321 175.608 176.870 0.098 0.000 1.033 791 L CA -0.723 54.158 54.840 0.070 0.000 0.814 791 L CB 0.627 42.707 42.059 0.036 0.000 1.203 791 L HN 0.250 nan 8.230 nan 0.000 0.423 792 Y N 6.289 126.597 120.300 0.012 0.000 2.320 792 Y HA 0.623 5.173 4.550 -0.001 0.000 0.334 792 Y C -0.824 175.085 175.900 0.016 0.000 1.055 792 Y CA -0.561 57.546 58.100 0.013 0.000 1.143 792 Y CB 1.051 39.516 38.460 0.010 0.000 1.193 792 Y HN 0.675 nan 8.280 nan 0.000 0.477 793 I N 5.936 126.101 120.570 -0.676 0.000 2.730 793 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 793 I C -1.455 174.267 176.117 -0.658 0.000 1.089 793 I CA -0.422 60.583 61.300 -0.491 0.000 1.041 793 I CB 1.796 39.671 38.000 -0.208 0.000 1.235 793 I HN 0.782 nan 8.210 nan 0.000 0.423 794 S N 5.676 121.155 115.700 -0.368 0.000 2.546 794 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 794 S C -1.384 173.175 174.600 -0.069 0.000 1.121 794 S CA -0.659 57.414 58.200 -0.212 0.000 0.887 794 S CB 1.521 64.653 63.200 -0.114 0.000 1.094 794 S HN 0.703 nan 8.310 nan 0.000 0.474 795 C N 2.199 121.478 119.300 -0.035 0.000 2.396 795 C HA 0.829 5.288 4.460 -0.000 0.000 0.321 795 C C -0.200 174.801 174.990 0.019 0.000 1.233 795 C CA -0.335 58.688 59.018 0.008 0.000 1.440 795 C CB 1.205 28.946 27.740 0.002 0.000 2.110 795 C HN 0.969 nan 8.230 nan 0.000 0.473 796 T N 4.941 119.523 114.554 0.047 0.000 2.786 796 T HA 0.537 4.886 4.350 -0.000 0.000 0.283 796 T C -0.433 174.303 174.700 0.060 0.000 0.992 796 T CA -0.230 61.886 62.100 0.026 0.000 0.954 796 T CB 0.747 69.611 68.868 -0.006 0.000 0.934 796 T HN 0.559 nan 8.240 nan 0.000 0.440 797 M N 5.364 124.985 119.600 0.035 0.000 2.018 797 M HA 0.279 4.758 4.480 -0.000 0.000 0.311 797 M C -1.916 174.396 176.300 0.021 0.000 0.928 797 M CA -2.106 53.234 55.300 0.068 0.000 0.911 797 M CB 2.552 35.185 32.600 0.054 0.000 1.447 797 M HN 0.263 nan 8.290 nan 0.000 0.407 798 P HA 0.014 nan 4.420 nan 0.000 0.249 798 P C 0.018 177.318 177.300 0.000 0.000 1.229 798 P CA 0.588 63.652 63.100 -0.060 0.000 0.788 798 P CB 0.253 31.825 31.700 -0.213 0.000 1.072 799 S N -0.831 114.903 115.700 0.058 0.000 2.539 799 S HA 0.345 4.815 4.470 -0.000 0.000 0.185 799 S C -0.142 174.505 174.600 0.079 0.000 1.181 799 S CA -0.659 57.580 58.200 0.065 0.000 1.216 799 S CB -1.129 62.123 63.200 0.087 0.000 1.476 799 S HN -0.083 nan 8.310 nan 0.000 0.395 800 I N 2.225 122.839 120.570 0.073 0.000 2.421 800 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 800 I C 0.133 176.316 176.117 0.111 0.000 1.089 800 I CA 0.031 61.397 61.300 0.109 0.000 1.354 800 I CB 0.466 38.522 38.000 0.093 0.000 1.413 800 I HN 0.418 nan 8.210 nan 0.000 0.513 801 E N 7.424 127.718 120.200 0.157 0.000 2.046 801 E HA 0.588 4.938 4.350 -0.000 0.000 0.279 801 E C -0.676 175.947 176.600 0.039 0.000 0.989 801 E CA -0.120 56.340 56.400 0.100 0.000 0.798 801 E CB 1.559 31.327 29.700 0.112 0.000 1.086 801 E HN 0.478 nan 8.360 nan 0.000 0.399 802 I N 1.513 122.062 120.570 -0.035 0.000 3.102 802 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 802 I C -0.778 175.267 176.117 -0.120 0.000 1.246 802 I CA -0.557 60.654 61.300 -0.149 0.000 0.979 802 I CB 2.230 40.161 38.000 -0.115 0.000 1.267 802 I HN 0.565 nan 8.210 nan 0.000 0.451 803 G N 0.505 109.212 108.800 -0.155 0.000 2.646 803 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 803 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 803 G C -0.436 174.389 174.900 -0.125 0.000 1.445 803 G CA 0.251 45.278 45.100 -0.121 0.000 0.814 803 G HN 0.602 nan 8.290 nan 0.000 0.495 804 T N -2.775 111.714 114.554 -0.108 0.000 3.040 804 T HA 0.451 4.801 4.350 -0.000 0.000 0.266 804 T C 0.460 175.107 174.700 -0.088 0.000 1.005 804 T CA 0.644 62.688 62.100 -0.094 0.000 0.906 804 T CB -0.159 68.662 68.868 -0.079 0.000 1.082 804 T HN 1.668 nan 8.240 nan 0.000 0.531 805 V N -2.228 117.627 119.914 -0.100 0.000 2.925 805 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 805 V C 0.168 176.213 176.094 -0.081 0.000 1.104 805 V CA -0.208 62.037 62.300 -0.092 0.000 0.954 805 V CB 0.892 32.644 31.823 -0.119 0.000 1.022 805 V HN 0.983 nan 8.190 nan 0.000 0.427 806 G N 1.291 110.055 108.800 -0.059 0.000 2.730 806 G HA2 0.448 4.407 3.960 -0.000 0.000 0.686 806 G HA3 0.448 4.407 3.960 -0.000 0.000 0.686 806 G C 0.803 175.679 174.900 -0.040 0.000 1.343 806 G CA 0.208 45.282 45.100 -0.044 0.000 0.826 806 G HN 3.067 nan 8.290 nan 0.000 0.582 807 G N -0.142 108.643 108.800 -0.024 0.000 2.611 807 G HA2 0.140 4.100 3.960 -0.000 0.000 0.301 807 G HA3 0.140 4.100 3.960 -0.000 0.000 0.301 807 G C 1.996 176.887 174.900 -0.015 0.000 1.233 807 G CA 2.043 47.133 45.100 -0.017 0.000 0.993 807 G HN 2.523 nan 8.290 nan 0.000 0.553 808 G N -0.572 108.217 108.800 -0.019 0.000 2.509 808 G HA2 0.149 4.109 3.960 -0.000 0.000 0.218 808 G HA3 0.149 4.109 3.960 -0.000 0.000 0.218 808 G C 1.863 176.748 174.900 -0.025 0.000 1.124 808 G CA 2.311 47.403 45.100 -0.012 0.000 0.776 808 G HN 1.944 nan 8.290 nan 0.000 0.547 809 T N -1.747 112.781 114.554 -0.043 0.000 3.163 809 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 809 T C 1.814 176.489 174.700 -0.042 0.000 1.156 809 T CA 0.737 62.808 62.100 -0.049 0.000 1.072 809 T CB -0.167 68.662 68.868 -0.064 0.000 0.937 809 T HN 0.117 nan 8.240 nan 0.000 0.528 810 N N 0.836 119.515 118.700 -0.034 0.000 2.446 810 N HA 0.209 4.948 4.740 -0.000 0.000 0.179 810 N C 0.372 175.857 175.510 -0.041 0.000 1.054 810 N CA 0.163 53.193 53.050 -0.034 0.000 0.905 810 N CB -0.080 38.393 38.487 -0.024 0.000 0.973 810 N HN 0.502 nan 8.380 nan 0.000 0.448 811 L N 1.063 122.264 121.223 -0.035 0.000 2.371 811 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 811 L C 1.833 178.661 176.870 -0.070 0.000 1.124 811 L CA -0.402 54.408 54.840 -0.050 0.000 0.816 811 L CB 1.066 43.121 42.059 -0.007 0.000 1.129 811 L HN -0.079 nan 8.230 nan 0.000 0.448 812 L N 2.394 123.549 121.223 -0.114 0.000 2.012 812 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 812 L C -0.376 176.443 176.870 -0.085 0.000 1.073 812 L CA 1.513 56.287 54.840 -0.110 0.000 0.748 812 L CB -1.518 40.451 42.059 -0.151 0.000 0.891 812 L HN 0.592 nan 8.230 nan 0.000 0.431 813 P HA -0.171 nan 4.420 nan 0.000 0.215 813 P C 1.449 178.730 177.300 -0.031 0.000 1.153 813 P CA 1.129 64.197 63.100 -0.053 0.000 0.853 813 P CB 0.071 31.748 31.700 -0.038 0.000 0.788 814 Q N -0.544 119.240 119.800 -0.026 0.000 2.124 814 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 814 Q C 2.280 178.263 176.000 -0.029 0.000 0.977 814 Q CA 1.509 57.300 55.803 -0.021 0.000 0.850 814 Q CB -0.781 27.945 28.738 -0.020 0.000 0.901 814 Q HN 0.395 nan 8.270 nan 0.000 0.429 815 Q N -0.628 119.151 119.800 -0.036 0.000 2.167 815 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 815 Q C 2.008 177.992 176.000 -0.028 0.000 0.970 815 Q CA 1.028 56.810 55.803 -0.035 0.000 0.855 815 Q CB -0.164 28.550 28.738 -0.041 0.000 0.911 815 Q HN 0.428 nan 8.270 nan 0.000 0.438 816 A N 0.351 123.153 122.820 -0.029 0.000 1.877 816 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 816 A C 2.292 179.871 177.584 -0.009 0.000 1.186 816 A CA 1.368 53.393 52.037 -0.021 0.000 0.620 816 A CB -0.944 18.041 19.000 -0.025 0.000 0.822 816 A HN 0.489 nan 8.150 nan 0.000 0.443 817 C N -0.868 118.427 119.300 -0.008 0.000 2.440 817 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 817 C C 2.635 177.625 174.990 0.001 0.000 1.295 817 C CA 0.900 59.919 59.018 0.001 0.000 1.738 817 C CB -1.493 26.248 27.740 0.001 0.000 1.987 817 C HN 0.620 nan 8.230 nan 0.000 0.492 818 L N 0.192 121.408 121.223 -0.011 0.000 2.083 818 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 818 L C 2.762 179.634 176.870 0.002 0.000 1.083 818 L CA 1.495 56.327 54.840 -0.014 0.000 0.752 818 L CB -0.680 41.361 42.059 -0.030 0.000 0.899 818 L HN 0.455 nan 8.230 nan 0.000 0.433 819 Q N -0.733 119.068 119.800 0.002 0.000 2.167 819 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 819 Q C 2.327 178.343 176.000 0.028 0.000 0.970 819 Q CA 1.286 57.096 55.803 0.011 0.000 0.855 819 Q CB -0.092 28.646 28.738 -0.000 0.000 0.911 819 Q HN 0.519 nan 8.270 nan 0.000 0.438 820 M N 0.057 119.674 119.600 0.028 0.000 2.149 820 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 820 M C 1.662 178.013 176.300 0.084 0.000 1.064 820 M CA 1.398 56.724 55.300 0.044 0.000 1.102 820 M CB -0.045 32.579 32.600 0.040 0.000 1.369 820 M HN 0.228 nan 8.290 nan 0.000 0.408 821 L N -1.174 120.104 121.223 0.092 0.000 2.558 821 L HA 0.166 4.506 4.340 -0.000 0.000 0.225 821 L C 1.293 178.279 176.870 0.194 0.000 1.128 821 L CA 0.223 55.163 54.840 0.166 0.000 0.868 821 L CB -0.302 41.790 42.059 0.054 0.000 1.006 821 L HN 0.577 nan 8.230 nan 0.000 0.454 822 G N 0.746 109.611 108.800 0.109 0.000 2.147 822 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 822 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 822 G C 0.580 175.522 174.900 0.070 0.000 1.005 822 G CA 0.392 45.547 45.100 0.092 0.000 0.713 822 G HN 0.357 nan 8.290 nan 0.000 0.515 823 V N -3.281 116.656 119.914 0.038 0.000 3.252 823 V HA 0.482 4.602 4.120 -0.000 0.000 0.320 823 V C 0.712 176.797 176.094 -0.014 0.000 1.459 823 V CA 0.382 62.687 62.300 0.007 0.000 1.095 823 V CB 0.852 32.664 31.823 -0.017 0.000 0.997 823 V HN 0.413 nan 8.190 nan 0.000 0.469 824 Q N 2.164 121.958 119.800 -0.010 0.000 2.300 824 Q HA 0.444 4.784 4.340 -0.000 0.000 0.280 824 Q C 0.766 176.750 176.000 -0.027 0.000 1.033 824 Q CA 1.903 57.692 55.803 -0.023 0.000 0.903 824 Q CB 0.824 29.550 28.738 -0.018 0.000 1.195 824 Q HN 1.162 nan 8.270 nan 0.000 0.386 825 G N 2.731 111.507 108.800 -0.040 0.000 2.698 825 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 825 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 825 G C -0.578 174.291 174.900 -0.053 0.000 1.352 825 G CA -0.261 44.812 45.100 -0.045 0.000 0.879 825 G HN 1.062 nan 8.290 nan 0.000 0.567 826 A N -1.204 121.585 122.820 -0.053 0.000 2.425 826 A HA 0.487 4.806 4.320 -0.000 0.000 0.249 826 A C 0.957 178.525 177.584 -0.025 0.000 1.084 826 A CA 0.830 52.831 52.037 -0.060 0.000 0.781 826 A CB 0.548 19.520 19.000 -0.046 0.000 1.019 826 A HN 2.325 nan 8.150 nan 0.000 0.490 827 C N 3.953 123.240 119.300 -0.021 0.000 2.192 827 C HA 0.343 4.803 4.460 -0.000 0.000 0.337 827 C C 1.481 176.486 174.990 0.026 0.000 1.103 827 C CA -0.744 58.276 59.018 0.004 0.000 1.581 827 C CB -1.840 25.903 27.740 0.006 0.000 2.070 827 C HN 0.982 nan 8.230 nan 0.000 0.485 828 K N 1.929 122.347 120.400 0.031 0.000 2.113 828 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 828 K C 1.216 177.845 176.600 0.049 0.000 1.047 828 K CA 1.962 58.276 56.287 0.046 0.000 0.928 828 K CB 0.088 32.609 32.500 0.035 0.000 0.716 828 K HN 0.692 nan 8.250 nan 0.000 0.446 829 D N 0.071 120.494 120.400 0.038 0.000 2.234 829 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 829 D C 0.259 176.584 176.300 0.043 0.000 0.962 829 D CA 0.943 54.965 54.000 0.036 0.000 0.855 829 D CB 0.030 40.847 40.800 0.028 0.000 0.951 829 D HN 0.051 nan 8.370 nan 0.000 0.500 830 N N -0.044 118.684 118.700 0.047 0.000 2.732 830 N HA 0.167 4.907 4.740 -0.000 0.000 0.247 830 N C -2.973 172.571 175.510 0.057 0.000 1.305 830 N CA -1.409 51.672 53.050 0.052 0.000 0.762 830 N CB 1.269 39.779 38.487 0.038 0.000 1.361 830 N HN -0.290 nan 8.380 nan 0.000 0.545 831 P HA 0.166 nan 4.420 nan 0.000 0.258 831 P C 0.790 178.117 177.300 0.045 0.000 1.172 831 P CA 1.121 64.274 63.100 0.089 0.000 0.762 831 P CB 0.468 32.328 31.700 0.268 0.000 0.764 832 G N 3.113 111.903 108.800 -0.018 0.000 2.238 832 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 832 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 832 G C 1.142 176.034 174.900 -0.013 0.000 0.996 832 G CA 0.228 45.315 45.100 -0.021 0.000 0.632 832 G HN 0.493 nan 8.290 nan 0.000 0.503 833 E N 1.046 121.245 120.200 -0.002 0.000 2.208 833 E HA 0.040 4.389 4.350 -0.000 0.000 0.193 833 E C 2.245 178.841 176.600 -0.006 0.000 0.988 833 E CA 1.577 57.979 56.400 0.003 0.000 0.828 833 E CB -0.198 29.511 29.700 0.016 0.000 0.763 833 E HN 0.474 nan 8.360 nan 0.000 0.478 834 N N -0.071 118.618 118.700 -0.018 0.000 2.171 834 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 834 N C 1.475 176.959 175.510 -0.042 0.000 1.021 834 N CA 1.365 54.400 53.050 -0.024 0.000 0.854 834 N CB -0.454 38.015 38.487 -0.031 0.000 0.994 834 N HN 0.245 nan 8.380 nan 0.000 0.426 835 A N 1.256 124.045 122.820 -0.051 0.000 1.930 835 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 835 A C 2.217 179.774 177.584 -0.046 0.000 1.175 835 A CA 1.050 53.052 52.037 -0.059 0.000 0.627 835 A CB -0.317 18.645 19.000 -0.063 0.000 0.815 835 A HN 0.214 nan 8.150 nan 0.000 0.443 836 R N -1.194 119.288 120.500 -0.031 0.000 2.092 836 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 836 R C 2.468 178.747 176.300 -0.034 0.000 1.119 836 R CA 1.526 57.612 56.100 -0.023 0.000 0.970 836 R CB -0.244 30.051 30.300 -0.009 0.000 0.864 836 R HN 0.601 nan 8.270 nan 0.000 0.440 837 Q N 1.096 120.874 119.800 -0.037 0.000 2.084 837 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 837 Q C 1.906 177.826 176.000 -0.132 0.000 0.978 837 Q CA 1.347 57.114 55.803 -0.060 0.000 0.844 837 Q CB -0.295 28.430 28.738 -0.021 0.000 0.898 837 Q HN 0.212 nan 8.270 nan 0.000 0.426 838 L N 0.142 121.298 121.223 -0.111 0.000 2.046 838 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 838 L C 2.070 178.882 176.870 -0.096 0.000 1.077 838 L CA 2.236 57.001 54.840 -0.126 0.000 0.747 838 L CB -1.127 40.874 42.059 -0.096 0.000 0.896 838 L HN 0.260 nan 8.230 nan 0.000 0.432 839 A N -0.430 122.353 122.820 -0.061 0.000 1.902 839 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 839 A C 2.396 179.954 177.584 -0.044 0.000 1.181 839 A CA 1.835 53.857 52.037 -0.026 0.000 0.623 839 A CB -0.518 18.474 19.000 -0.012 0.000 0.818 839 A HN 0.518 nan 8.150 nan 0.000 0.443 840 R N -0.560 119.898 120.500 -0.069 0.000 2.092 840 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 840 R C 1.961 178.189 176.300 -0.119 0.000 1.119 840 R CA 1.487 57.543 56.100 -0.072 0.000 0.970 840 R CB -0.468 29.796 30.300 -0.059 0.000 0.864 840 R HN 0.564 nan 8.270 nan 0.000 0.440 841 I N 0.192 120.632 120.570 -0.216 0.000 2.226 841 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 841 I C 2.218 178.251 176.117 -0.139 0.000 1.100 841 I CA 1.109 62.236 61.300 -0.287 0.000 1.374 841 I CB -0.254 37.472 38.000 -0.456 0.000 1.057 841 I HN -0.020 nan 8.210 nan 0.000 0.413 842 V N 0.139 120.003 119.914 -0.083 0.000 2.287 842 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 842 V C 2.616 178.688 176.094 -0.036 0.000 1.053 842 V CA 2.127 64.411 62.300 -0.028 0.000 1.027 842 V CB -0.565 31.283 31.823 0.042 0.000 0.646 842 V HN 0.652 nan 8.190 nan 0.000 0.447 843 C N 0.776 120.058 119.300 -0.031 0.000 2.429 843 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 843 C C 2.932 177.904 174.990 -0.030 0.000 1.262 843 C CA 1.013 60.016 59.018 -0.025 0.000 1.733 843 C CB -1.561 26.170 27.740 -0.016 0.000 2.010 843 C HN 0.664 nan 8.230 nan 0.000 0.483 844 G N -0.757 108.022 108.800 -0.035 0.000 2.408 844 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 844 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 844 G C 1.763 176.650 174.900 -0.020 0.000 1.150 844 G CA 1.523 46.609 45.100 -0.022 0.000 0.776 844 G HN 0.549 nan 8.290 nan 0.000 0.542 845 T N 0.755 115.290 114.554 -0.032 0.000 2.857 845 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 845 T C 2.508 177.180 174.700 -0.047 0.000 1.048 845 T CA 0.876 62.958 62.100 -0.030 0.000 1.139 845 T CB -0.102 68.745 68.868 -0.034 0.000 0.874 845 T HN 0.049 nan 8.240 nan 0.000 0.455 846 V N 1.718 121.596 119.914 -0.060 0.000 2.295 846 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 846 V C 2.454 178.519 176.094 -0.048 0.000 1.049 846 V CA 1.820 64.072 62.300 -0.081 0.000 1.024 846 V CB -0.542 31.240 31.823 -0.068 0.000 0.648 846 V HN 0.478 nan 8.190 nan 0.000 0.447 847 M N -0.324 119.259 119.600 -0.029 0.000 2.159 847 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 847 M C 2.105 178.402 176.300 -0.006 0.000 1.063 847 M CA 2.134 57.423 55.300 -0.019 0.000 1.110 847 M CB -0.260 32.322 32.600 -0.030 0.000 1.374 847 M HN 0.360 nan 8.290 nan 0.000 0.411 848 A N -0.068 122.749 122.820 -0.004 0.000 1.902 848 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 848 A C 2.261 179.865 177.584 0.033 0.000 1.181 848 A CA 1.768 53.811 52.037 0.011 0.000 0.623 848 A CB -1.629 17.378 19.000 0.012 0.000 0.818 848 A HN 0.614 nan 8.150 nan 0.000 0.443 849 G N -0.512 108.303 108.800 0.023 0.000 2.418 849 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 849 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 849 G C 1.408 176.458 174.900 0.249 0.000 1.158 849 G CA 0.966 46.122 45.100 0.093 0.000 0.771 849 G HN 0.486 nan 8.290 nan 0.000 0.545 850 E N 0.368 120.647 120.200 0.133 0.000 2.051 850 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 850 E C 2.639 179.289 176.600 0.083 0.000 0.991 850 E CA 0.358 56.843 56.400 0.141 0.000 0.799 850 E CB -0.438 29.305 29.700 0.071 0.000 0.748 850 E HN 0.396 nan 8.360 nan 0.000 0.449 851 L N 0.647 121.900 121.223 0.049 0.000 1.990 851 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 851 L C 2.734 179.620 176.870 0.027 0.000 1.072 851 L CA 1.458 56.313 54.840 0.025 0.000 0.755 851 L CB -0.381 41.686 42.059 0.014 0.000 0.889 851 L HN 0.132 nan 8.230 nan 0.000 0.432 852 S N -0.483 115.243 115.700 0.043 0.000 2.368 852 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 852 S C 1.814 176.416 174.600 0.002 0.000 1.030 852 S CA 1.362 59.580 58.200 0.030 0.000 0.999 852 S CB -0.202 63.025 63.200 0.045 0.000 0.844 852 S HN 0.302 nan 8.310 nan 0.000 0.459 853 L N 1.569 122.785 121.223 -0.011 0.000 2.056 853 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 853 L C 2.158 178.980 176.870 -0.081 0.000 1.078 853 L CA 1.791 56.554 54.840 -0.127 0.000 0.749 853 L CB -0.661 41.158 42.059 -0.401 0.000 0.901 853 L HN 0.283 nan 8.230 nan 0.000 0.433 854 M N -0.541 119.038 119.600 -0.035 0.000 2.159 854 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 854 M C 2.401 178.691 176.300 -0.017 0.000 1.063 854 M CA 1.659 56.947 55.300 -0.021 0.000 1.110 854 M CB -1.702 30.898 32.600 0.001 0.000 1.374 854 M HN 0.441 nan 8.290 nan 0.000 0.411 855 A N 0.249 123.062 122.820 -0.011 0.000 1.898 855 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 855 A C 2.430 180.006 177.584 -0.015 0.000 1.181 855 A CA 1.919 53.951 52.037 -0.008 0.000 0.620 855 A CB -0.801 18.198 19.000 -0.002 0.000 0.819 855 A HN 0.473 nan 8.150 nan 0.000 0.442 856 A N -0.505 122.300 122.820 -0.025 0.000 1.969 856 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 856 A C 2.114 179.679 177.584 -0.032 0.000 1.169 856 A CA 1.292 53.312 52.037 -0.029 0.000 0.635 856 A CB -0.468 18.508 19.000 -0.040 0.000 0.810 856 A HN 0.460 nan 8.150 nan 0.000 0.445 857 L N -1.059 120.141 121.223 -0.038 0.000 2.109 857 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 857 L C 3.023 179.880 176.870 -0.021 0.000 1.086 857 L CA 0.908 55.727 54.840 -0.035 0.000 0.760 857 L CB -0.396 41.639 42.059 -0.040 0.000 0.910 857 L HN 0.414 nan 8.230 nan 0.000 0.437 858 A N 0.134 122.944 122.820 -0.016 0.000 1.929 858 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 858 A C 1.600 179.179 177.584 -0.008 0.000 1.176 858 A CA 0.960 52.992 52.037 -0.009 0.000 0.628 858 A CB -0.503 18.495 19.000 -0.004 0.000 0.816 858 A HN 0.327 nan 8.150 nan 0.000 0.444 859 A N 0.000 122.814 122.820 -0.009 0.000 2.254 859 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 859 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 859 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486