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 3og7_1_B DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTAPQLAIV TQWCEGSSLY HHLHASETKF DATA SEQUENCE EMKKLIDIAR QTARGMDYLH AKSIIHRDLK SNNIFLHEDN TVKIGDFGLA DATA SEQUENCE TEXXXXXXXX XXXXXXGSIL WMAPEVIRXX XXNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIEM VGRGSLSPDL SKVRSNCPKR MKRLMAECLK DATA SEQUENCE KKRDERPSFP RILAEIEELA RE 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 449 D HA 0.000 nan 4.640 nan 0.000 0.175 449 D C 0.000 176.132 176.300 -0.280 0.000 2.045 449 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 449 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 450 W N 1.109 122.474 121.300 0.108 0.000 3.388 450 W HA 0.135 4.821 4.660 0.044 0.000 0.324 450 W C 0.705 177.009 176.519 -0.360 0.000 1.250 450 W CA -0.500 56.865 57.345 0.033 0.000 1.809 450 W CB 0.477 30.128 29.460 0.318 0.000 1.083 450 W HN 0.347 nan 8.180 nan 0.000 0.685 451 E N 2.102 122.060 120.200 -0.402 0.000 2.159 451 E HA 0.068 4.429 4.350 0.018 0.000 0.272 451 E C -0.067 176.322 176.600 -0.351 0.000 1.138 451 E CA -0.210 55.733 56.400 -0.761 0.000 0.915 451 E CB 0.105 29.551 29.700 -0.423 0.000 1.028 451 E HN 0.137 nan 8.360 nan 0.000 0.423 452 I N 7.588 127.938 120.570 -0.368 0.000 2.379 452 I HA 0.132 4.313 4.170 0.018 0.000 0.290 452 I C -1.936 174.081 176.117 -0.167 0.000 1.063 452 I CA -2.179 58.965 61.300 -0.260 0.000 1.351 452 I CB 0.562 38.245 38.000 -0.529 0.000 1.410 452 I HN 0.389 nan 8.210 nan 0.000 0.505 453 P HA -0.020 nan 4.420 nan 0.000 0.262 453 P C -0.509 176.773 177.300 -0.030 0.000 1.199 453 P CA -0.037 63.048 63.100 -0.026 0.000 0.763 453 P CB 0.272 31.986 31.700 0.023 0.000 0.790 454 D N 2.563 122.940 120.400 -0.038 0.000 2.488 454 D HA 0.283 4.934 4.640 0.018 0.000 0.238 454 D C 1.496 177.786 176.300 -0.016 0.000 1.138 454 D CA 2.006 55.983 54.000 -0.038 0.000 0.873 454 D CB 0.047 40.827 40.800 -0.033 0.000 1.183 454 D HN 0.600 nan 8.370 nan 0.000 0.458 455 G N 2.443 111.234 108.800 -0.015 0.000 2.211 455 G HA2 -0.267 3.704 3.960 0.018 0.000 0.201 455 G HA3 -0.267 3.704 3.960 0.018 0.000 0.201 455 G C 0.897 175.813 174.900 0.028 0.000 0.997 455 G CA 0.304 45.405 45.100 0.001 0.000 0.652 455 G HN 0.553 nan 8.290 nan 0.000 0.500 456 Q N -0.189 119.645 119.800 0.057 0.000 2.408 456 Q HA 0.378 4.729 4.340 0.018 0.000 0.205 456 Q C 0.750 176.873 176.000 0.204 0.000 0.919 456 Q CA 0.455 56.351 55.803 0.156 0.000 0.932 456 Q CB 0.589 29.518 28.738 0.318 0.000 1.058 456 Q HN 0.690 nan 8.270 nan 0.000 0.517 457 I N 0.781 121.390 120.570 0.064 0.000 2.339 457 I HA 0.223 4.404 4.170 0.018 0.000 0.290 457 I C -0.283 175.843 176.117 0.014 0.000 0.994 457 I CA -0.524 60.801 61.300 0.042 0.000 1.191 457 I CB 1.815 39.763 38.000 -0.087 0.000 1.343 457 I HN -0.253 nan 8.210 nan 0.000 0.458 458 T N 6.446 121.013 114.554 0.022 0.000 2.747 458 T HA 0.286 4.647 4.350 0.018 0.000 0.301 458 T C 0.141 174.824 174.700 -0.029 0.000 0.952 458 T CA -0.465 61.626 62.100 -0.014 0.000 0.983 458 T CB 0.505 69.362 68.868 -0.020 0.000 0.930 458 T HN 0.414 nan 8.240 nan 0.000 0.494 459 V N 2.845 122.727 119.914 -0.054 0.000 2.498 459 V HA 0.839 4.970 4.120 0.018 0.000 0.279 459 V C 0.782 176.819 176.094 -0.095 0.000 1.048 459 V CA -0.604 61.655 62.300 -0.069 0.000 0.967 459 V CB 0.763 32.510 31.823 -0.128 0.000 0.988 459 V HN 0.793 nan 8.190 nan 0.000 0.473 460 G N 4.121 112.888 108.800 -0.055 0.000 2.940 460 G HA2 0.506 4.477 3.960 0.018 0.000 0.164 460 G HA3 0.506 4.477 3.960 0.018 0.000 0.164 460 G C -0.162 174.745 174.900 0.012 0.000 1.326 460 G CA -0.451 44.616 45.100 -0.054 0.000 1.020 460 G HN 1.022 nan 8.290 nan 0.000 0.586 461 Q N -0.394 119.424 119.800 0.031 0.000 2.421 461 Q HA 0.333 4.684 4.340 0.018 0.000 0.255 461 Q C 0.378 176.535 176.000 0.262 0.000 1.013 461 Q CA -0.271 55.599 55.803 0.112 0.000 0.895 461 Q CB 1.059 29.830 28.738 0.054 0.000 1.271 461 Q HN 0.484 nan 8.270 nan 0.000 0.460 462 R N 1.226 121.918 120.500 0.319 0.000 2.539 462 R HA 0.196 4.547 4.340 0.018 0.000 0.275 462 R C -0.309 176.034 176.300 0.072 0.000 1.077 462 R CA -0.166 56.049 56.100 0.191 0.000 1.097 462 R CB 0.446 30.845 30.300 0.165 0.000 1.018 462 R HN 0.882 nan 8.270 nan 0.000 0.483 463 I N 1.211 121.777 120.570 -0.006 0.000 4.312 463 I HA 0.341 4.522 4.170 0.018 0.000 0.324 463 I C 0.806 176.939 176.117 0.026 0.000 1.298 463 I CA 0.746 62.088 61.300 0.070 0.000 1.231 463 I CB 1.134 39.230 38.000 0.160 0.000 1.152 463 I HN 0.927 nan 8.210 nan 0.000 0.421 464 G N 0.138 108.905 108.800 -0.055 0.000 2.350 464 G HA2 0.360 4.331 3.960 0.018 0.000 0.276 464 G HA3 0.360 4.331 3.960 0.018 0.000 0.276 464 G C -1.376 173.474 174.900 -0.083 0.000 1.313 464 G CA -0.119 44.956 45.100 -0.042 0.000 0.903 464 G HN 0.231 nan 8.290 nan 0.000 0.490 465 S N -0.487 115.189 115.700 -0.039 0.000 2.733 465 S HA 0.788 5.269 4.470 0.018 0.000 0.294 465 S C 0.481 175.075 174.600 -0.011 0.000 1.149 465 S CA 0.635 58.816 58.200 -0.031 0.000 1.034 465 S CB 1.392 64.583 63.200 -0.016 0.000 1.015 465 S HN 2.005 nan 8.310 nan 0.000 0.486 466 G N 1.633 110.430 108.800 -0.004 0.000 3.387 466 G HA2 0.349 4.320 3.960 0.018 0.000 0.195 466 G HA3 0.349 4.320 3.960 0.018 0.000 0.195 466 G C 1.037 175.921 174.900 -0.026 0.000 1.853 466 G CA 0.332 45.424 45.100 -0.013 0.000 0.879 466 G HN 0.731 nan 8.290 nan 0.000 0.651 467 S N -0.800 114.857 115.700 -0.072 0.000 2.335 467 S HA 0.112 4.593 4.470 0.018 0.000 0.217 467 S C 1.863 176.406 174.600 -0.095 0.000 1.032 467 S CA 0.880 58.978 58.200 -0.170 0.000 0.985 467 S CB -0.461 62.515 63.200 -0.373 0.000 0.896 467 S HN 0.296 nan 8.310 nan 0.000 0.445 468 F N 1.388 121.366 119.950 0.046 0.000 2.731 468 F HA 0.346 4.883 4.527 0.017 0.000 0.304 468 F C 1.540 177.358 175.800 0.029 0.000 1.133 468 F CA -0.059 57.971 58.000 0.050 0.000 1.380 468 F CB 0.499 39.554 39.000 0.092 0.000 1.079 468 F HN 0.585 nan 8.300 nan 0.000 0.550 469 G N 0.390 109.291 108.800 0.168 0.000 2.541 469 G HA2 -0.165 3.806 3.960 0.018 0.000 0.208 469 G HA3 -0.165 3.806 3.960 0.018 0.000 0.208 469 G C -0.308 174.617 174.900 0.042 0.000 1.191 469 G CA -0.409 44.749 45.100 0.098 0.000 1.217 469 G HN 0.197 nan 8.290 nan 0.000 0.566 470 T N -0.792 113.770 114.554 0.013 0.000 2.875 470 T HA 0.724 5.085 4.350 0.018 0.000 0.284 470 T C 0.188 174.740 174.700 -0.246 0.000 0.995 470 T CA 0.193 62.204 62.100 -0.148 0.000 1.060 470 T CB 1.556 70.319 68.868 -0.175 0.000 0.967 470 T HN 2.072 nan 8.240 nan 0.000 0.476 471 V N 1.174 120.853 119.914 -0.391 0.000 2.495 471 V HA 0.768 4.899 4.120 0.018 0.000 0.298 471 V C -1.717 174.105 176.094 -0.454 0.000 1.031 471 V CA -1.243 60.901 62.300 -0.260 0.000 0.871 471 V CB 0.544 32.340 31.823 -0.045 0.000 0.988 471 V HN 0.918 nan 8.190 nan 0.000 0.432 472 Y N 2.129 122.474 120.300 0.075 0.000 2.425 472 Y HA 0.548 5.109 4.550 0.019 0.000 0.344 472 Y C 0.302 176.213 175.900 0.018 0.000 0.969 472 Y CA -0.952 57.172 58.100 0.041 0.000 1.052 472 Y CB 2.060 40.527 38.460 0.012 0.000 1.215 472 Y HN 0.756 nan 8.280 nan 0.000 0.451 473 K N 1.853 122.301 120.400 0.080 0.000 2.416 473 K HA 0.440 4.771 4.320 0.018 0.000 0.283 473 K C 0.138 176.678 176.600 -0.100 0.000 1.037 473 K CA 0.195 56.384 56.287 -0.163 0.000 0.995 473 K CB 0.136 32.266 32.500 -0.618 0.000 0.938 473 K HN 0.959 nan 8.250 nan 0.000 0.475 474 G N 2.783 111.542 108.800 -0.067 0.000 3.108 474 G HA2 0.458 4.429 3.960 0.018 0.000 0.268 474 G HA3 0.458 4.429 3.960 0.018 0.000 0.268 474 G C -1.273 173.610 174.900 -0.029 0.000 1.361 474 G CA -0.565 44.519 45.100 -0.028 0.000 1.047 474 G HN 0.421 nan 8.290 nan 0.000 0.540 475 K N -0.536 119.876 120.400 0.020 0.000 2.507 475 K HA 0.346 4.677 4.320 0.018 0.000 0.252 475 K C -2.229 174.455 176.600 0.140 0.000 0.943 475 K CA -0.448 55.863 56.287 0.040 0.000 0.808 475 K CB 2.521 35.014 32.500 -0.013 0.000 1.142 475 K HN 0.583 nan 8.250 nan 0.000 0.426 476 W N 4.576 125.816 121.300 -0.099 0.000 2.533 476 W HA 0.179 4.844 4.660 0.007 0.000 0.293 476 W C -0.397 176.043 176.519 -0.131 0.000 1.052 476 W CA -0.173 57.056 57.345 -0.192 0.000 1.118 476 W CB 0.022 29.427 29.460 -0.092 0.000 0.972 476 W HN 0.773 nan 8.180 nan 0.000 0.300 477 H N 2.093 120.981 119.070 -0.303 0.000 2.791 477 H HA -0.124 4.440 4.556 0.015 0.000 0.302 477 H C 0.724 175.982 175.328 -0.116 0.000 1.198 477 H CA 2.027 57.889 56.048 -0.309 0.000 1.145 477 H CB -1.381 28.043 29.762 -0.563 0.000 1.385 477 H HN 1.159 nan 8.280 nan 0.000 0.409 478 G N -0.669 108.141 108.800 0.018 0.000 2.331 478 G HA2 -0.070 3.901 3.960 0.018 0.000 0.479 478 G HA3 -0.070 3.901 3.960 0.018 0.000 0.479 478 G C -1.311 173.635 174.900 0.076 0.000 1.262 478 G CA -0.379 44.753 45.100 0.053 0.000 1.029 478 G HN 0.149 nan 8.290 nan 0.000 0.487 479 D N 0.611 121.063 120.400 0.087 0.000 2.389 479 D HA 0.474 5.125 4.640 0.018 0.000 0.247 479 D C 0.836 177.241 176.300 0.176 0.000 1.128 479 D CA 0.993 55.035 54.000 0.069 0.000 0.884 479 D CB 1.504 42.352 40.800 0.080 0.000 1.194 479 D HN 1.318 nan 8.370 nan 0.000 0.441 480 V N -1.638 118.361 119.914 0.143 0.000 3.159 480 V HA 0.905 5.036 4.120 0.018 0.000 0.308 480 V C -1.109 175.111 176.094 0.211 0.000 1.190 480 V CA -1.198 61.229 62.300 0.211 0.000 1.037 480 V CB 1.831 33.777 31.823 0.205 0.000 1.060 480 V HN 0.540 nan 8.190 nan 0.000 0.437 481 A N 1.928 124.894 122.820 0.243 0.000 2.318 481 A HA 0.890 5.221 4.320 0.018 0.000 0.317 481 A C -0.718 176.962 177.584 0.159 0.000 1.159 481 A CA -0.665 51.525 52.037 0.254 0.000 0.799 481 A CB 1.475 20.652 19.000 0.295 0.000 1.194 481 A HN 1.457 nan 8.150 nan 0.000 0.479 482 V N 2.582 122.587 119.914 0.153 0.000 2.513 482 V HA 0.489 4.620 4.120 0.018 0.000 0.299 482 V C 0.120 176.304 176.094 0.150 0.000 1.035 482 V CA -0.739 61.645 62.300 0.141 0.000 0.889 482 V CB 1.753 33.658 31.823 0.138 0.000 0.988 482 V HN 0.882 nan 8.190 nan 0.000 0.440 483 K N 6.101 126.601 120.400 0.168 0.000 2.367 483 K HA 0.680 5.011 4.320 0.018 0.000 0.263 483 K C -0.996 175.723 176.600 0.197 0.000 1.000 483 K CA -0.509 55.887 56.287 0.181 0.000 0.891 483 K CB 0.973 33.616 32.500 0.237 0.000 1.117 483 K HN 0.819 nan 8.250 nan 0.000 0.443 484 M N 4.759 124.458 119.600 0.165 0.000 2.190 484 M HA 0.314 4.805 4.480 0.018 0.000 0.312 484 M C -0.785 175.574 176.300 0.098 0.000 0.990 484 M CA -1.192 54.185 55.300 0.128 0.000 0.927 484 M CB 1.699 34.398 32.600 0.165 0.000 1.571 484 M HN 0.408 nan 8.290 nan 0.000 0.427 485 L N 5.559 126.790 121.223 0.013 0.000 2.312 485 L HA 0.259 4.610 4.340 0.018 0.000 0.287 485 L C 0.341 177.200 176.870 -0.020 0.000 1.091 485 L CA 0.195 55.032 54.840 -0.006 0.000 0.846 485 L CB 0.120 42.101 42.059 -0.130 0.000 1.219 485 L HN 0.778 nan 8.230 nan 0.000 0.439 486 N N 5.327 124.044 118.700 0.029 0.000 3.303 486 N HA 0.051 4.802 4.740 0.018 0.000 0.304 486 N C -0.614 174.900 175.510 0.007 0.000 1.302 486 N CA -0.257 52.807 53.050 0.023 0.000 1.213 486 N CB 0.158 38.681 38.487 0.059 0.000 1.481 486 N HN 0.381 nan 8.380 nan 0.000 0.546 487 V N -2.027 117.876 119.914 -0.018 0.000 2.417 487 V HA 0.311 4.442 4.120 0.018 0.000 0.291 487 V C 1.282 177.358 176.094 -0.030 0.000 1.024 487 V CA -0.665 61.624 62.300 -0.018 0.000 0.861 487 V CB 1.273 33.085 31.823 -0.019 0.000 0.985 487 V HN 0.123 nan 8.190 nan 0.000 0.436 488 T N 3.659 118.201 114.554 -0.020 0.000 2.597 488 T HA -0.083 4.278 4.350 0.018 0.000 0.267 488 T C 0.886 175.567 174.700 -0.031 0.000 1.053 488 T CA 2.526 64.613 62.100 -0.022 0.000 1.165 488 T CB -0.135 68.724 68.868 -0.014 0.000 0.863 488 T HN 1.429 nan 8.240 nan 0.000 0.427 489 A N 1.943 124.746 122.820 -0.029 0.000 2.410 489 A HA 0.614 4.945 4.320 0.018 0.000 0.289 489 A C -2.851 174.712 177.584 -0.036 0.000 1.200 489 A CA -1.662 50.355 52.037 -0.033 0.000 0.751 489 A CB 0.853 19.840 19.000 -0.023 0.000 1.161 489 A HN 0.130 nan 8.150 nan 0.000 0.459 490 P HA 0.214 nan 4.420 nan 0.000 0.267 490 P C 0.714 177.993 177.300 -0.036 0.000 1.205 490 P CA 0.312 63.376 63.100 -0.061 0.000 0.765 490 P CB 0.735 32.369 31.700 -0.110 0.000 0.828 491 T N 1.365 115.908 114.554 -0.019 0.000 2.802 491 T HA 0.151 4.512 4.350 0.018 0.000 0.305 491 T C -1.672 173.026 174.700 -0.003 0.000 1.053 491 T CA -1.366 60.730 62.100 -0.006 0.000 1.058 491 T CB -0.063 68.808 68.868 0.005 0.000 0.988 491 T HN 0.152 nan 8.240 nan 0.000 0.539 492 P HA -0.089 nan 4.420 nan 0.000 0.219 492 P C 1.647 178.958 177.300 0.020 0.000 1.146 492 P CA 1.120 64.225 63.100 0.008 0.000 0.808 492 P CB 0.025 31.730 31.700 0.007 0.000 0.779 493 Q N -0.360 119.455 119.800 0.025 0.000 2.020 493 Q HA -0.159 4.192 4.340 0.018 0.000 0.198 493 Q C 2.256 178.300 176.000 0.073 0.000 0.974 493 Q CA 1.228 57.056 55.803 0.042 0.000 0.829 493 Q CB -0.601 28.160 28.738 0.038 0.000 0.894 493 Q HN 0.428 nan 8.270 nan 0.000 0.433 494 Q N 0.516 120.356 119.800 0.066 0.000 2.226 494 Q HA -0.152 4.199 4.340 0.018 0.000 0.204 494 Q C 2.067 178.093 176.000 0.043 0.000 0.975 494 Q CA 0.816 56.672 55.803 0.087 0.000 0.866 494 Q CB -0.147 28.603 28.738 0.020 0.000 0.915 494 Q HN 0.218 nan 8.270 nan 0.000 0.440 495 L N 0.567 121.803 121.223 0.022 0.000 2.005 495 L HA -0.189 4.162 4.340 0.018 0.000 0.207 495 L C 2.253 179.182 176.870 0.097 0.000 1.072 495 L CA 1.745 56.604 54.840 0.031 0.000 0.744 495 L CB -0.274 41.792 42.059 0.012 0.000 0.895 495 L HN 0.103 nan 8.230 nan 0.000 0.433 496 Q N -0.372 119.473 119.800 0.074 0.000 2.167 496 Q HA -0.109 4.242 4.340 0.018 0.000 0.202 496 Q C 2.252 178.311 176.000 0.098 0.000 0.970 496 Q CA 1.477 57.316 55.803 0.061 0.000 0.855 496 Q CB -0.466 28.292 28.738 0.033 0.000 0.911 496 Q HN 0.680 nan 8.270 nan 0.000 0.438 497 A N 0.205 123.130 122.820 0.176 0.000 1.972 497 A HA -0.175 4.156 4.320 0.018 0.000 0.219 497 A C 1.872 179.781 177.584 0.542 0.000 1.169 497 A CA 1.064 53.280 52.037 0.298 0.000 0.635 497 A CB -0.670 18.574 19.000 0.406 0.000 0.810 497 A HN 0.345 nan 8.150 nan 0.000 0.446 498 F N 0.691 120.755 119.950 0.190 0.000 2.113 498 F HA -0.064 4.474 4.527 0.018 0.000 0.297 498 F C 2.130 177.916 175.800 -0.024 0.000 1.103 498 F CA 1.915 59.888 58.000 -0.045 0.000 1.248 498 F CB -0.275 38.481 39.000 -0.406 0.000 0.999 498 F HN 0.112 nan 8.300 nan 0.000 0.475 499 K N 0.030 120.372 120.400 -0.098 0.000 2.057 499 K HA -0.192 4.139 4.320 0.018 0.000 0.207 499 K C 1.798 178.266 176.600 -0.221 0.000 1.049 499 K CA 1.595 57.742 56.287 -0.234 0.000 0.931 499 K CB -0.376 32.064 32.500 -0.101 0.000 0.714 499 K HN 0.235 nan 8.250 nan 0.000 0.440 500 N N 1.155 119.789 118.700 -0.111 0.000 2.043 500 N HA -0.206 4.545 4.740 0.018 0.000 0.193 500 N C 1.693 177.095 175.510 -0.181 0.000 1.037 500 N CA 1.284 54.261 53.050 -0.122 0.000 0.851 500 N CB -0.256 38.189 38.487 -0.070 0.000 1.027 500 N HN 0.310 nan 8.380 nan 0.000 0.422 501 E N 0.330 120.450 120.200 -0.134 0.000 2.150 501 E HA -0.070 4.291 4.350 0.018 0.000 0.193 501 E C 1.679 178.083 176.600 -0.326 0.000 0.985 501 E CA 0.441 56.732 56.400 -0.182 0.000 0.814 501 E CB 0.135 29.813 29.700 -0.037 0.000 0.752 501 E HN 0.024 nan 8.360 nan 0.000 0.466 502 V N 0.160 119.822 119.914 -0.421 0.000 2.453 502 V HA -0.129 4.002 4.120 0.018 0.000 0.247 502 V C 2.202 177.962 176.094 -0.557 0.000 1.048 502 V CA 1.892 63.842 62.300 -0.583 0.000 1.049 502 V CB -0.287 31.044 31.823 -0.820 0.000 0.672 502 V HN 0.506 nan 8.190 nan 0.000 0.457 503 G N -1.200 107.355 108.800 -0.408 0.000 2.421 503 G HA2 -0.177 3.794 3.960 0.018 0.000 0.217 503 G HA3 -0.177 3.794 3.960 0.018 0.000 0.217 503 G C 1.703 176.400 174.900 -0.338 0.000 1.143 503 G CA 1.079 45.989 45.100 -0.316 0.000 0.784 503 G HN 0.398 nan 8.290 nan 0.000 0.541 504 V N 0.274 119.958 119.914 -0.384 0.000 2.649 504 V HA 0.141 4.272 4.120 0.018 0.000 0.248 504 V C 2.675 178.434 176.094 -0.560 0.000 1.054 504 V CA 0.993 63.046 62.300 -0.412 0.000 1.073 504 V CB -0.107 31.470 31.823 -0.411 0.000 0.699 504 V HN 0.366 nan 8.190 nan 0.000 0.463 505 L N 0.721 121.525 121.223 -0.700 0.000 2.072 505 L HA -0.100 4.251 4.340 0.018 0.000 0.205 505 L C 2.786 179.184 176.870 -0.786 0.000 1.079 505 L CA 2.032 56.386 54.840 -0.809 0.000 0.752 505 L CB -0.642 40.837 42.059 -0.967 0.000 0.906 505 L HN 0.413 nan 8.230 nan 0.000 0.436 506 R N 0.647 120.605 120.500 -0.903 0.000 2.237 506 R HA -0.134 4.217 4.340 0.018 0.000 0.219 506 R C 1.458 177.618 176.300 -0.233 0.000 1.080 506 R CA 1.083 56.826 56.100 -0.594 0.000 0.995 506 R CB -0.317 29.746 30.300 -0.395 0.000 0.875 506 R HN 0.279 nan 8.270 nan 0.000 0.462 507 K N 1.379 121.645 120.400 -0.222 0.000 2.417 507 K HA 0.037 4.368 4.320 0.018 0.000 0.196 507 K C -0.149 176.451 176.600 0.000 0.000 1.023 507 K CA 0.539 56.770 56.287 -0.093 0.000 1.122 507 K CB 0.946 33.374 32.500 -0.120 0.000 0.850 507 K HN 0.329 nan 8.250 nan 0.000 0.521 508 T N -1.136 113.423 114.554 0.008 0.000 2.792 508 T HA 0.458 4.819 4.350 0.018 0.000 0.280 508 T C -0.235 174.565 174.700 0.166 0.000 0.990 508 T CA -0.945 61.282 62.100 0.211 0.000 0.960 508 T CB 1.521 70.486 68.868 0.163 0.000 0.939 508 T HN -0.011 nan 8.240 nan 0.000 0.439 509 R N 2.426 123.040 120.500 0.189 0.000 2.734 509 R HA 0.268 4.619 4.340 0.018 0.000 0.268 509 R C -1.145 175.043 176.300 -0.187 0.000 1.785 509 R CA -0.627 55.492 56.100 0.031 0.000 1.461 509 R CB 0.577 30.924 30.300 0.078 0.000 1.308 509 R HN 0.755 nan 8.270 nan 0.000 0.586 510 H N 0.963 119.820 119.070 -0.355 0.000 2.930 510 H HA 0.147 4.701 4.556 -0.004 0.000 0.371 510 H C 0.062 175.263 175.328 -0.212 0.000 1.169 510 H CA -0.423 55.340 56.048 -0.474 0.000 1.157 510 H CB 2.666 31.902 29.762 -0.877 0.000 1.789 510 H HN 0.150 nan 8.280 nan 0.000 0.547 511 V N 3.862 123.516 119.914 -0.433 0.000 2.913 511 V HA -0.129 4.002 4.120 0.018 0.000 0.260 511 V C 0.613 176.711 176.094 0.007 0.000 1.098 511 V CA 1.983 64.173 62.300 -0.183 0.000 1.121 511 V CB -0.408 31.273 31.823 -0.237 0.000 0.714 511 V HN 0.645 nan 8.190 nan 0.000 0.487 512 N N -0.212 118.645 118.700 0.262 0.000 2.235 512 N HA 0.254 5.005 4.740 0.018 0.000 0.209 512 N C -0.495 175.090 175.510 0.125 0.000 1.122 512 N CA -0.169 53.001 53.050 0.200 0.000 0.845 512 N CB 0.540 39.148 38.487 0.201 0.000 1.004 512 N HN 0.258 nan 8.380 nan 0.000 0.499 513 I N 1.559 122.216 120.570 0.145 0.000 2.406 513 I HA 0.203 4.384 4.170 0.018 0.000 0.290 513 I C -0.003 176.202 176.117 0.146 0.000 0.999 513 I CA -1.190 60.197 61.300 0.145 0.000 1.124 513 I CB 1.363 39.497 38.000 0.222 0.000 1.289 513 I HN 0.004 nan 8.210 nan 0.000 0.441 514 L N 6.763 128.068 121.223 0.137 0.000 2.678 514 L HA -0.099 4.252 4.340 0.018 0.000 0.285 514 L C -0.097 176.876 176.870 0.172 0.000 1.233 514 L CA 0.342 55.254 54.840 0.121 0.000 0.920 514 L CB 0.046 42.171 42.059 0.109 0.000 1.176 514 L HN 0.485 nan 8.230 nan 0.000 0.495 515 L N 7.451 128.740 121.223 0.111 0.000 2.433 515 L HA 0.225 4.576 4.340 0.018 0.000 0.284 515 L C -0.504 176.437 176.870 0.117 0.000 1.120 515 L CA 0.242 55.146 54.840 0.106 0.000 0.879 515 L CB -0.369 41.731 42.059 0.068 0.000 1.232 515 L HN 0.541 nan 8.230 nan 0.000 0.454 516 F N 5.958 125.897 119.950 -0.019 0.000 2.504 516 F HA 0.221 4.744 4.527 -0.006 0.000 0.369 516 F C 0.779 176.505 175.800 -0.125 0.000 1.082 516 F CA 0.190 58.149 58.000 -0.070 0.000 1.216 516 F CB 0.703 39.617 39.000 -0.143 0.000 1.108 516 F HN 0.644 nan 8.300 nan 0.000 0.554 517 M N 4.595 123.712 119.600 -0.806 0.000 2.338 517 M HA 0.375 4.866 4.480 0.018 0.000 0.276 517 M C 0.580 176.433 176.300 -0.744 0.000 1.057 517 M CA 0.414 55.359 55.300 -0.592 0.000 1.079 517 M CB 0.808 33.350 32.600 -0.096 0.000 1.547 517 M HN 0.826 nan 8.290 nan 0.000 0.549 518 G N 0.168 108.295 108.800 -1.122 0.000 2.337 518 G HA2 0.313 4.284 3.960 0.018 0.000 0.298 518 G HA3 0.313 4.284 3.960 0.018 0.000 0.298 518 G C -2.205 172.657 174.900 -0.063 0.000 1.335 518 G CA -0.852 43.941 45.100 -0.512 0.000 0.875 518 G HN 0.223 nan 8.290 nan 0.000 0.579 519 Y N -1.879 118.462 120.300 0.069 0.000 2.805 519 Y HA 0.909 5.467 4.550 0.013 0.000 0.323 519 Y C -0.173 175.816 175.900 0.149 0.000 1.279 519 Y CA -0.999 57.218 58.100 0.194 0.000 1.103 519 Y CB 1.613 40.242 38.460 0.283 0.000 1.324 519 Y HN 1.270 nan 8.280 nan 0.000 0.498 520 S N -1.034 114.955 115.700 0.481 0.000 2.552 520 S HA 0.529 5.010 4.470 0.018 0.000 0.272 520 S C -0.354 174.397 174.600 0.252 0.000 1.150 520 S CA 0.078 58.404 58.200 0.210 0.000 0.849 520 S CB 1.338 64.549 63.200 0.019 0.000 1.113 520 S HN 1.338 nan 8.310 nan 0.000 0.458 521 T N 0.158 114.796 114.554 0.141 0.000 3.280 521 T HA 0.372 4.733 4.350 0.018 0.000 0.256 521 T C 1.486 176.163 174.700 -0.037 0.000 0.995 521 T CA 0.723 62.834 62.100 0.018 0.000 1.144 521 T CB -0.736 68.210 68.868 0.130 0.000 1.140 521 T HN 0.898 nan 8.240 nan 0.000 0.423 522 A N 3.026 125.846 122.820 0.002 0.000 2.236 522 A HA 0.446 4.777 4.320 0.018 0.000 0.214 522 A C -0.519 177.049 177.584 -0.027 0.000 1.287 522 A CA -0.051 51.978 52.037 -0.013 0.000 0.909 522 A CB -1.157 17.845 19.000 0.004 0.000 0.839 522 A HN 0.707 nan 8.150 nan 0.000 0.486 523 P HA 0.188 nan 4.420 nan 0.000 0.175 523 P C 0.116 177.374 177.300 -0.070 0.000 1.001 523 P CA 0.144 63.216 63.100 -0.047 0.000 0.860 523 P CB 0.186 31.861 31.700 -0.042 0.000 0.739 524 Q N -0.408 119.342 119.800 -0.083 0.000 2.286 524 Q HA 0.491 4.842 4.340 0.018 0.000 0.250 524 Q C -0.115 175.757 176.000 -0.214 0.000 1.021 524 Q CA -0.894 54.836 55.803 -0.123 0.000 0.930 524 Q CB 0.989 29.679 28.738 -0.081 0.000 1.266 524 Q HN 0.138 nan 8.270 nan 0.000 0.491 525 L N 0.991 122.002 121.223 -0.353 0.000 2.290 525 L HA 0.557 4.908 4.340 0.018 0.000 0.284 525 L C -0.267 176.365 176.870 -0.397 0.000 1.078 525 L CA -0.534 53.882 54.840 -0.706 0.000 0.815 525 L CB 0.889 42.230 42.059 -1.197 0.000 1.162 525 L HN 0.568 nan 8.230 nan 0.000 0.435 526 A N 5.427 128.153 122.820 -0.156 0.000 2.393 526 A HA 0.781 5.112 4.320 0.018 0.000 0.306 526 A C -0.798 177.050 177.584 0.440 0.000 1.050 526 A CA -0.448 51.677 52.037 0.147 0.000 0.724 526 A CB 1.450 20.502 19.000 0.086 0.000 1.248 526 A HN 0.680 nan 8.150 nan 0.000 0.424 527 I N 3.137 123.935 120.570 0.380 0.000 2.437 527 I HA 0.270 4.451 4.170 0.018 0.000 0.279 527 I C -0.835 175.420 176.117 0.230 0.000 1.028 527 I CA -0.642 60.889 61.300 0.385 0.000 1.142 527 I CB 1.680 39.946 38.000 0.443 0.000 1.266 527 I HN 0.371 nan 8.210 nan 0.000 0.461 528 V N 5.328 125.317 119.914 0.125 0.000 2.465 528 V HA 0.560 4.691 4.120 0.018 0.000 0.279 528 V C 0.487 176.576 176.094 -0.009 0.000 1.045 528 V CA -0.219 62.087 62.300 0.009 0.000 0.938 528 V CB 1.343 33.068 31.823 -0.163 0.000 0.986 528 V HN 0.847 nan 8.190 nan 0.000 0.467 529 T N 1.291 115.874 114.554 0.049 0.000 2.778 529 T HA 0.559 4.920 4.350 0.018 0.000 0.293 529 T C -0.500 174.252 174.700 0.085 0.000 1.144 529 T CA -0.970 61.162 62.100 0.054 0.000 1.010 529 T CB 1.717 70.645 68.868 0.100 0.000 1.325 529 T HN 0.731 nan 8.240 nan 0.000 0.515 530 Q N 0.534 120.379 119.800 0.076 0.000 2.474 530 Q HA 0.135 4.486 4.340 0.018 0.000 0.256 530 Q C -0.497 175.564 176.000 0.102 0.000 1.048 530 Q CA -0.865 55.001 55.803 0.104 0.000 0.922 530 Q CB 0.839 29.622 28.738 0.075 0.000 1.288 530 Q HN 0.764 nan 8.270 nan 0.000 0.484 531 W N 2.647 123.916 121.300 -0.052 0.000 2.322 531 W HA 0.416 5.113 4.660 0.062 0.000 0.307 531 W C -1.564 174.800 176.519 -0.259 0.000 1.220 531 W CA -1.207 56.065 57.345 -0.122 0.000 1.210 531 W CB 1.294 30.723 29.460 -0.051 0.000 1.223 531 W HN 0.635 nan 8.180 nan 0.000 0.511 532 C N 7.212 125.700 119.300 -1.355 0.000 2.303 532 C HA 0.275 4.745 4.460 0.018 0.000 0.326 532 C C 0.530 174.664 174.990 -1.426 0.000 1.285 532 C CA -0.501 57.655 59.018 -1.438 0.000 1.675 532 C CB 0.714 27.616 27.740 -1.396 0.000 2.289 532 C HN 0.569 nan 8.230 nan 0.000 0.512 533 E N 1.386 120.958 120.200 -1.047 0.000 2.369 533 E HA 0.510 4.871 4.350 0.018 0.000 0.255 533 E C 0.772 177.340 176.600 -0.053 0.000 1.172 533 E CA 0.747 56.942 56.400 -0.343 0.000 0.932 533 E CB 0.649 30.358 29.700 0.015 0.000 1.040 533 E HN 1.112 nan 8.360 nan 0.000 0.454 534 G N 0.655 109.494 108.800 0.065 0.000 2.752 534 G HA2 -0.204 3.767 3.960 0.018 0.000 0.234 534 G HA3 -0.204 3.767 3.960 0.018 0.000 0.234 534 G C -0.285 174.641 174.900 0.044 0.000 1.367 534 G CA -0.081 45.091 45.100 0.120 0.000 0.879 534 G HN 0.474 nan 8.290 nan 0.000 0.563 535 S N -0.929 114.759 115.700 -0.020 0.000 2.739 535 S HA 0.830 5.311 4.470 0.018 0.000 0.306 535 S C 0.789 175.145 174.600 -0.406 0.000 1.115 535 S CA 0.194 58.162 58.200 -0.386 0.000 0.985 535 S CB 1.526 64.272 63.200 -0.756 0.000 1.133 535 S HN 1.942 nan 8.310 nan 0.000 0.541 536 S N 0.389 115.742 115.700 -0.579 0.000 2.596 536 S HA 0.187 4.668 4.470 0.018 0.000 0.260 536 S C 1.013 175.630 174.600 0.028 0.000 1.336 536 S CA -0.461 57.498 58.200 -0.402 0.000 0.993 536 S CB 0.008 63.014 63.200 -0.323 0.000 0.923 536 S HN 0.531 nan 8.310 nan 0.000 0.567 537 L N 0.777 122.016 121.223 0.025 0.000 2.275 537 L HA 0.064 4.415 4.340 0.018 0.000 0.215 537 L C 1.987 178.894 176.870 0.062 0.000 1.119 537 L CA 1.554 56.441 54.840 0.079 0.000 0.790 537 L CB -1.296 40.766 42.059 0.006 0.000 0.919 537 L HN 0.868 nan 8.230 nan 0.000 0.443 538 Y N -0.899 119.374 120.300 -0.045 0.000 2.114 538 Y HA -0.310 4.249 4.550 0.015 0.000 0.284 538 Y C 2.915 178.789 175.900 -0.043 0.000 1.143 538 Y CA 2.273 60.349 58.100 -0.041 0.000 1.135 538 Y CB -0.385 38.117 38.460 0.070 0.000 0.980 538 Y HN 0.375 nan 8.280 nan 0.000 0.499 539 H N -0.595 118.515 119.070 0.066 0.000 2.319 539 H HA -0.198 4.371 4.556 0.021 0.000 0.299 539 H C 2.053 177.270 175.328 -0.184 0.000 1.092 539 H CA 2.401 58.406 56.048 -0.072 0.000 1.302 539 H CB -0.450 29.210 29.762 -0.169 0.000 1.373 539 H HN 0.495 nan 8.280 nan 0.000 0.497 540 H N -0.595 118.573 119.070 0.164 0.000 2.423 540 H HA -0.078 4.486 4.556 0.014 0.000 0.297 540 H C 2.255 177.544 175.328 -0.066 0.000 1.075 540 H CA 0.982 57.091 56.048 0.102 0.000 1.342 540 H CB 0.332 30.239 29.762 0.242 0.000 1.395 540 H HN 0.263 nan 8.280 nan 0.000 0.530 541 L N -0.451 120.719 121.223 -0.089 0.000 2.202 541 L HA -0.051 4.300 4.340 0.018 0.000 0.205 541 L C 2.072 178.768 176.870 -0.289 0.000 1.083 541 L CA 1.339 56.018 54.840 -0.268 0.000 0.790 541 L CB -0.275 41.471 42.059 -0.521 0.000 0.942 541 L HN 0.285 nan 8.230 nan 0.000 0.452 542 H N -1.725 117.207 119.070 -0.231 0.000 2.373 542 H HA 0.384 4.953 4.556 0.021 0.000 0.290 542 H C 1.451 176.617 175.328 -0.270 0.000 0.989 542 H CA 0.655 56.520 56.048 -0.306 0.000 1.250 542 H CB -0.264 29.152 29.762 -0.575 0.000 1.477 542 H HN 0.128 nan 8.280 nan 0.000 0.551 543 A N 0.986 123.672 122.820 -0.225 0.000 2.579 543 A HA 0.337 4.668 4.320 0.018 0.000 0.273 543 A C 0.551 177.862 177.584 -0.456 0.000 1.363 543 A CA 0.239 52.079 52.037 -0.329 0.000 0.953 543 A CB -0.215 18.546 19.000 -0.398 0.000 1.034 543 A HN 0.189 nan 8.150 nan 0.000 0.536 544 S N -1.254 114.280 115.700 -0.276 0.000 2.595 544 S HA 0.454 4.935 4.470 0.018 0.000 0.281 544 S C 0.031 174.559 174.600 -0.121 0.000 1.117 544 S CA -0.459 57.629 58.200 -0.187 0.000 0.873 544 S CB 1.408 64.535 63.200 -0.122 0.000 1.108 544 S HN 0.386 nan 8.310 nan 0.000 0.477 545 E N 0.843 120.988 120.200 -0.093 0.000 2.481 545 E HA 0.146 4.507 4.350 0.018 0.000 0.198 545 E C -0.474 176.067 176.600 -0.099 0.000 1.027 545 E CA 0.072 56.423 56.400 -0.082 0.000 0.900 545 E CB 0.700 30.365 29.700 -0.058 0.000 0.993 545 E HN 0.462 nan 8.360 nan 0.000 0.482 546 T N 2.216 116.695 114.554 -0.126 0.000 2.723 546 T HA 0.201 4.562 4.350 0.018 0.000 0.297 546 T C -0.207 174.292 174.700 -0.335 0.000 0.925 546 T CA -0.072 61.912 62.100 -0.193 0.000 1.030 546 T CB 0.555 69.317 68.868 -0.176 0.000 0.905 546 T HN -0.074 nan 8.240 nan 0.000 0.502 547 K N 3.098 123.330 120.400 -0.279 0.000 2.185 547 K HA 0.457 4.788 4.320 0.018 0.000 0.269 547 K C -0.455 175.983 176.600 -0.270 0.000 0.987 547 K CA -0.537 55.592 56.287 -0.263 0.000 0.865 547 K CB 1.316 33.745 32.500 -0.118 0.000 1.090 547 K HN 0.431 nan 8.250 nan 0.000 0.450 548 F N 1.536 121.472 119.950 -0.024 0.000 2.380 548 F HA 0.126 4.666 4.527 0.020 0.000 0.325 548 F C 1.278 177.058 175.800 -0.034 0.000 1.136 548 F CA -0.330 57.650 58.000 -0.033 0.000 1.171 548 F CB 0.768 39.739 39.000 -0.049 0.000 1.230 548 F HN 0.391 nan 8.300 nan 0.000 0.554 549 E N 0.935 121.251 120.200 0.193 0.000 2.254 549 E HA 0.141 4.502 4.350 0.018 0.000 0.261 549 E C 0.807 177.444 176.600 0.061 0.000 1.051 549 E CA -0.823 55.630 56.400 0.087 0.000 0.902 549 E CB 0.890 30.624 29.700 0.057 0.000 1.168 549 E HN 0.554 nan 8.360 nan 0.000 0.423 550 M N 1.035 120.650 119.600 0.024 0.000 2.082 550 M HA -0.190 4.301 4.480 0.018 0.000 0.258 550 M C 1.981 178.274 176.300 -0.011 0.000 1.069 550 M CA 1.805 57.106 55.300 0.002 0.000 1.102 550 M CB -0.882 31.714 32.600 -0.006 0.000 1.336 550 M HN 0.504 nan 8.290 nan 0.000 0.404 551 K N -0.027 120.369 120.400 -0.006 0.000 2.127 551 K HA -0.246 4.085 4.320 0.018 0.000 0.208 551 K C 2.068 178.643 176.600 -0.042 0.000 1.047 551 K CA 1.769 58.045 56.287 -0.017 0.000 0.927 551 K CB -0.063 32.431 32.500 -0.009 0.000 0.716 551 K HN 0.247 nan 8.250 nan 0.000 0.450 552 K N 0.443 120.811 120.400 -0.053 0.000 2.137 552 K HA 0.002 4.333 4.320 0.018 0.000 0.202 552 K C 2.181 178.661 176.600 -0.199 0.000 1.052 552 K CA 0.406 56.608 56.287 -0.142 0.000 0.961 552 K CB 0.078 32.472 32.500 -0.178 0.000 0.741 552 K HN 0.066 nan 8.250 nan 0.000 0.452 553 L N 1.192 122.337 121.223 -0.131 0.000 2.012 553 L HA -0.220 4.131 4.340 0.018 0.000 0.210 553 L C 2.282 179.095 176.870 -0.095 0.000 1.073 553 L CA 0.900 55.669 54.840 -0.118 0.000 0.748 553 L CB -0.516 41.515 42.059 -0.047 0.000 0.891 553 L HN 0.235 nan 8.230 nan 0.000 0.431 554 I N -0.075 120.458 120.570 -0.063 0.000 2.226 554 I HA -0.286 3.895 4.170 0.018 0.000 0.245 554 I C 2.228 178.324 176.117 -0.035 0.000 1.100 554 I CA 1.648 62.926 61.300 -0.037 0.000 1.374 554 I CB -1.125 36.862 38.000 -0.022 0.000 1.057 554 I HN 0.332 nan 8.210 nan 0.000 0.413 555 D N 1.399 121.763 120.400 -0.060 0.000 2.084 555 D HA -0.163 4.488 4.640 0.018 0.000 0.194 555 D C 2.274 178.535 176.300 -0.065 0.000 0.990 555 D CA 1.264 55.229 54.000 -0.059 0.000 0.826 555 D CB -0.047 40.704 40.800 -0.082 0.000 0.971 555 D HN 0.286 nan 8.370 nan 0.000 0.453 556 I N 0.408 120.904 120.570 -0.122 0.000 2.208 556 I HA -0.289 3.892 4.170 0.018 0.000 0.245 556 I C 2.427 178.520 176.117 -0.040 0.000 1.097 556 I CA 1.134 62.360 61.300 -0.124 0.000 1.363 556 I CB -0.353 37.515 38.000 -0.219 0.000 1.051 556 I HN 0.076 nan 8.210 nan 0.000 0.413 557 A N 0.717 123.522 122.820 -0.026 0.000 1.930 557 A HA -0.236 4.095 4.320 0.018 0.000 0.217 557 A C 2.433 180.127 177.584 0.183 0.000 1.175 557 A CA 1.723 53.790 52.037 0.050 0.000 0.627 557 A CB -0.596 18.405 19.000 0.002 0.000 0.815 557 A HN 0.384 nan 8.150 nan 0.000 0.443 558 R N -0.335 120.225 120.500 0.100 0.000 2.075 558 R HA -0.151 4.200 4.340 0.018 0.000 0.232 558 R C 2.259 178.615 176.300 0.093 0.000 1.126 558 R CA 1.758 57.919 56.100 0.101 0.000 0.963 558 R CB -0.323 30.006 30.300 0.049 0.000 0.858 558 R HN 0.669 nan 8.270 nan 0.000 0.435 559 Q N -0.619 119.217 119.800 0.061 0.000 2.119 559 Q HA -0.096 4.255 4.340 0.018 0.000 0.201 559 Q C 1.927 177.965 176.000 0.064 0.000 0.972 559 Q CA 1.962 57.797 55.803 0.053 0.000 0.847 559 Q CB 0.067 28.815 28.738 0.016 0.000 0.903 559 Q HN 0.398 nan 8.270 nan 0.000 0.433 560 T N 1.098 115.715 114.554 0.106 0.000 2.777 560 T HA -0.105 4.256 4.350 0.018 0.000 0.266 560 T C 1.983 176.743 174.700 0.101 0.000 1.040 560 T CA 1.151 63.334 62.100 0.137 0.000 1.141 560 T CB -0.235 68.794 68.868 0.268 0.000 0.868 560 T HN 0.374 nan 8.240 nan 0.000 0.444 561 A N 1.845 124.774 122.820 0.182 0.000 1.972 561 A HA -0.110 4.220 4.320 0.018 0.000 0.219 561 A C 2.396 179.923 177.584 -0.095 0.000 1.169 561 A CA 1.247 53.281 52.037 -0.006 0.000 0.635 561 A CB -0.447 18.607 19.000 0.089 0.000 0.810 561 A HN 0.410 nan 8.150 nan 0.000 0.446 562 R N -0.947 119.531 120.500 -0.037 0.000 2.066 562 R HA -0.074 4.277 4.340 0.018 0.000 0.232 562 R C 2.462 178.590 176.300 -0.285 0.000 1.131 562 R CA 1.140 57.210 56.100 -0.050 0.000 0.955 562 R CB -0.666 29.696 30.300 0.103 0.000 0.851 562 R HN 0.513 nan 8.270 nan 0.000 0.432 563 G N 1.032 109.648 108.800 -0.306 0.000 2.421 563 G HA2 -0.236 3.735 3.960 0.018 0.000 0.216 563 G HA3 -0.236 3.735 3.960 0.018 0.000 0.216 563 G C 1.406 176.086 174.900 -0.368 0.000 1.171 563 G CA 0.563 45.412 45.100 -0.419 0.000 0.775 563 G HN 0.055 nan 8.290 nan 0.000 0.543 564 M N 0.752 120.035 119.600 -0.528 0.000 2.175 564 M HA 0.008 4.499 4.480 0.018 0.000 0.264 564 M C 2.020 177.704 176.300 -1.027 0.000 1.063 564 M CA 1.125 55.856 55.300 -0.949 0.000 1.119 564 M CB -0.949 30.602 32.600 -1.748 0.000 1.377 564 M HN 0.239 nan 8.290 nan 0.000 0.415 565 D N -0.492 119.478 120.400 -0.716 0.000 2.144 565 D HA -0.219 4.432 4.640 0.018 0.000 0.199 565 D C 1.959 178.150 176.300 -0.182 0.000 0.984 565 D CA 1.148 54.950 54.000 -0.330 0.000 0.834 565 D CB -0.145 40.593 40.800 -0.103 0.000 0.955 565 D HN 0.378 nan 8.370 nan 0.000 0.465 566 Y N 0.663 120.778 120.300 -0.308 0.000 2.163 566 Y HA -0.079 4.489 4.550 0.029 0.000 0.288 566 Y C 1.972 177.801 175.900 -0.117 0.000 1.136 566 Y CA 1.461 59.434 58.100 -0.212 0.000 1.147 566 Y CB -0.297 37.932 38.460 -0.385 0.000 0.987 566 Y HN -0.000 nan 8.280 nan 0.000 0.509 567 L N -0.771 120.390 121.223 -0.103 0.000 2.017 567 L HA -0.273 4.078 4.340 0.018 0.000 0.208 567 L C 2.476 179.380 176.870 0.058 0.000 1.073 567 L CA 1.827 56.655 54.840 -0.019 0.000 0.745 567 L CB -0.920 41.226 42.059 0.145 0.000 0.894 567 L HN 0.347 nan 8.230 nan 0.000 0.432 568 H N -0.587 118.399 119.070 -0.139 0.000 2.421 568 H HA -0.104 4.463 4.556 0.019 0.000 0.298 568 H C 2.246 177.383 175.328 -0.318 0.000 1.087 568 H CA 0.648 56.569 56.048 -0.212 0.000 1.330 568 H CB 0.193 29.768 29.762 -0.310 0.000 1.388 568 H HN 0.409 nan 8.280 nan 0.000 0.526 569 A N 1.032 123.767 122.820 -0.141 0.000 2.066 569 A HA -0.086 4.245 4.320 0.018 0.000 0.218 569 A C 1.885 179.355 177.584 -0.190 0.000 1.157 569 A CA 0.934 52.866 52.037 -0.174 0.000 0.670 569 A CB 0.067 18.971 19.000 -0.159 0.000 0.804 569 A HN 0.149 nan 8.150 nan 0.000 0.453 570 K N -0.017 120.244 120.400 -0.232 0.000 2.387 570 K HA 0.192 4.523 4.320 0.018 0.000 0.198 570 K C 0.116 176.678 176.600 -0.064 0.000 1.022 570 K CA 0.555 56.722 56.287 -0.199 0.000 1.128 570 K CB 0.137 32.442 32.500 -0.325 0.000 0.853 570 K HN 0.345 nan 8.250 nan 0.000 0.523 571 S N 0.785 116.496 115.700 0.018 0.000 3.748 571 S HA -0.152 4.329 4.470 0.018 0.000 0.329 571 S C 0.046 174.765 174.600 0.198 0.000 1.104 571 S CA 0.389 58.710 58.200 0.203 0.000 0.954 571 S CB -1.654 61.617 63.200 0.118 0.000 0.910 571 S HN 0.342 nan 8.310 nan 0.000 0.494 572 I N 1.593 122.288 120.570 0.209 0.000 2.362 572 I HA 0.442 4.623 4.170 0.018 0.000 0.289 572 I C 0.221 176.481 176.117 0.239 0.000 0.994 572 I CA -0.600 60.782 61.300 0.137 0.000 1.158 572 I CB 1.270 39.310 38.000 0.066 0.000 1.315 572 I HN 0.187 nan 8.210 nan 0.000 0.451 573 I N 5.388 125.999 120.570 0.068 0.000 2.331 573 I HA 0.157 4.338 4.170 0.018 0.000 0.292 573 I C 1.309 177.517 176.117 0.153 0.000 0.998 573 I CA -0.480 60.858 61.300 0.064 0.000 1.267 573 I CB 1.283 39.175 38.000 -0.179 0.000 1.386 573 I HN 0.691 nan 8.210 nan 0.000 0.476 574 H N 6.805 125.983 119.070 0.179 0.000 2.333 574 H HA 0.003 4.564 4.556 0.007 0.000 0.302 574 H C 0.985 176.363 175.328 0.082 0.000 1.075 574 H CA 1.622 57.762 56.048 0.153 0.000 1.348 574 H CB 0.446 30.271 29.762 0.105 0.000 1.393 574 H HN 0.623 nan 8.280 nan 0.000 0.509 575 R N -0.684 119.965 120.500 0.248 0.000 3.922 575 R HA -0.181 4.170 4.340 0.018 0.000 0.447 575 R C -0.484 175.952 176.300 0.226 0.000 1.035 575 R CA 1.188 57.401 56.100 0.189 0.000 1.289 575 R CB -1.304 28.879 30.300 -0.194 0.000 1.906 575 R HN 0.349 nan 8.270 nan 0.000 0.540 576 D N -0.326 120.262 120.400 0.313 0.000 2.996 576 D HA 0.127 4.778 4.640 0.018 0.000 0.343 576 D C -1.111 175.345 176.300 0.261 0.000 1.574 576 D CA -0.414 53.728 54.000 0.238 0.000 0.773 576 D CB 0.378 41.213 40.800 0.058 0.000 1.241 576 D HN 0.053 nan 8.370 nan 0.000 0.469 577 L N 2.179 123.536 121.223 0.223 0.000 2.410 577 L HA 0.407 4.758 4.340 0.018 0.000 0.273 577 L C -0.103 176.596 176.870 -0.286 0.000 1.152 577 L CA 0.758 55.526 54.840 -0.121 0.000 0.855 577 L CB 0.028 42.051 42.059 -0.060 0.000 1.129 577 L HN 0.224 nan 8.230 nan 0.000 0.463 578 K N 0.903 121.003 120.400 -0.499 0.000 2.642 578 K HA 0.277 4.608 4.320 0.018 0.000 0.290 578 K C 0.305 176.602 176.600 -0.505 0.000 1.006 578 K CA -0.122 55.545 56.287 -1.033 0.000 0.869 578 K CB 0.620 31.942 32.500 -1.963 0.000 1.499 578 K HN 0.330 nan 8.250 nan 0.000 0.403 579 S N 0.204 115.754 115.700 -0.250 0.000 2.440 579 S HA -0.244 4.237 4.470 0.018 0.000 0.238 579 S C 1.463 176.065 174.600 0.005 0.000 1.010 579 S CA 1.877 60.096 58.200 0.032 0.000 0.972 579 S CB -0.574 62.793 63.200 0.278 0.000 0.774 579 S HN 0.719 nan 8.310 nan 0.000 0.501 580 N N 2.305 120.921 118.700 -0.140 0.000 2.216 580 N HA -0.002 4.749 4.740 0.018 0.000 0.183 580 N C 1.170 176.584 175.510 -0.159 0.000 1.017 580 N CA 1.386 54.323 53.050 -0.188 0.000 0.861 580 N CB -0.508 37.746 38.487 -0.390 0.000 0.986 580 N HN 0.655 nan 8.380 nan 0.000 0.428 581 N N -0.574 118.014 118.700 -0.188 0.000 2.314 581 N HA 0.146 4.897 4.740 0.018 0.000 0.200 581 N C -0.708 174.744 175.510 -0.095 0.000 1.135 581 N CA -0.004 52.976 53.050 -0.116 0.000 0.835 581 N CB 0.652 39.072 38.487 -0.111 0.000 0.989 581 N HN 0.261 nan 8.380 nan 0.000 0.478 582 I N 1.265 121.784 120.570 -0.084 0.000 2.405 582 I HA 0.198 4.379 4.170 0.018 0.000 0.280 582 I C -0.752 175.362 176.117 -0.005 0.000 1.027 582 I CA -0.658 60.614 61.300 -0.046 0.000 1.161 582 I CB 0.526 38.487 38.000 -0.065 0.000 1.300 582 I HN -0.102 nan 8.210 nan 0.000 0.463 583 F N 6.237 126.148 119.950 -0.064 0.000 2.445 583 F HA 0.247 4.810 4.527 0.059 0.000 0.359 583 F C 0.575 176.358 175.800 -0.028 0.000 1.101 583 F CA -0.092 57.878 58.000 -0.050 0.000 1.177 583 F CB 0.801 39.743 39.000 -0.097 0.000 1.110 583 F HN 0.322 nan 8.300 nan 0.000 0.522 584 L N 6.460 127.719 121.223 0.060 0.000 2.423 584 L HA 0.060 4.411 4.340 0.018 0.000 0.249 584 L C 0.090 177.051 176.870 0.153 0.000 1.276 584 L CA -0.436 54.426 54.840 0.037 0.000 1.199 584 L CB -0.785 41.197 42.059 -0.129 0.000 1.407 584 L HN 0.508 nan 8.230 nan 0.000 0.410 585 H N 4.147 123.273 119.070 0.093 0.000 3.157 585 H HA -0.089 4.447 4.556 -0.033 0.000 0.299 585 H C 0.697 176.033 175.328 0.014 0.000 0.961 585 H CA 0.786 56.867 56.048 0.056 0.000 1.428 585 H CB 0.180 29.942 29.762 -0.000 0.000 1.459 585 H HN 0.565 nan 8.280 nan 0.000 0.566 586 E N 2.991 123.455 120.200 0.440 0.000 2.883 586 E HA -0.339 4.022 4.350 0.018 0.000 0.271 586 E C -0.058 176.592 176.600 0.082 0.000 1.049 586 E CA 0.815 57.336 56.400 0.202 0.000 0.817 586 E CB -0.657 29.086 29.700 0.071 0.000 1.407 586 E HN 0.902 nan 8.360 nan 0.000 0.434 587 D N -2.574 117.861 120.400 0.059 0.000 2.495 587 D HA -0.209 4.442 4.640 0.018 0.000 0.175 587 D C 0.694 176.936 176.300 -0.097 0.000 1.040 587 D CA 1.741 55.718 54.000 -0.039 0.000 1.049 587 D CB -1.093 39.729 40.800 0.036 0.000 1.105 587 D HN 0.462 nan 8.370 nan 0.000 0.457 588 N N -1.336 117.323 118.700 -0.067 0.000 2.297 588 N HA 0.065 4.816 4.740 0.018 0.000 0.208 588 N C -0.392 175.061 175.510 -0.094 0.000 1.176 588 N CA 0.526 53.517 53.050 -0.098 0.000 0.882 588 N CB 0.982 39.426 38.487 -0.071 0.000 1.134 588 N HN 0.087 nan 8.380 nan 0.000 0.489 589 T N 2.013 116.528 114.554 -0.065 0.000 2.801 589 T HA 0.316 4.677 4.350 0.018 0.000 0.306 589 T C 0.272 174.975 174.700 0.004 0.000 1.020 589 T CA -0.316 61.754 62.100 -0.050 0.000 0.948 589 T CB 2.294 71.105 68.868 -0.096 0.000 0.962 589 T HN -0.255 nan 8.240 nan 0.000 0.465 590 V N 5.206 125.114 119.914 -0.011 0.000 2.599 590 V HA 0.128 4.259 4.120 0.018 0.000 0.300 590 V C 0.487 176.606 176.094 0.042 0.000 1.034 590 V CA 0.235 62.540 62.300 0.009 0.000 1.115 590 V CB 0.194 32.012 31.823 -0.008 0.000 0.934 590 V HN 0.634 nan 8.190 nan 0.000 0.485 591 K N 6.067 126.507 120.400 0.067 0.000 2.572 591 K HA 0.491 4.822 4.320 0.018 0.000 0.244 591 K C -0.714 175.897 176.600 0.018 0.000 0.965 591 K CA -0.361 55.964 56.287 0.063 0.000 0.943 591 K CB 1.891 34.444 32.500 0.087 0.000 1.154 591 K HN 0.522 nan 8.250 nan 0.000 0.447 592 I N 2.188 122.731 120.570 -0.045 0.000 2.396 592 I HA 0.243 4.424 4.170 0.018 0.000 0.289 592 I C 0.970 176.914 176.117 -0.288 0.000 1.056 592 I CA 0.317 61.513 61.300 -0.174 0.000 1.365 592 I CB 1.043 38.904 38.000 -0.232 0.000 1.407 592 I HN 0.746 nan 8.210 nan 0.000 0.509 593 G N 3.692 112.296 108.800 -0.327 0.000 2.696 593 G HA2 0.081 4.052 3.960 0.018 0.000 0.151 593 G HA3 0.081 4.052 3.960 0.018 0.000 0.151 593 G C -0.482 174.286 174.900 -0.219 0.000 1.197 593 G CA -0.366 44.471 45.100 -0.438 0.000 1.053 593 G HN 0.443 nan 8.290 nan 0.000 0.546 594 D N -0.379 119.981 120.400 -0.066 0.000 2.704 594 D HA -0.154 4.497 4.640 0.018 0.000 0.232 594 D C 0.963 177.220 176.300 -0.071 0.000 1.183 594 D CA 0.571 54.559 54.000 -0.020 0.000 0.647 594 D CB -0.883 39.911 40.800 -0.010 0.000 1.013 594 D HN 0.222 nan 8.370 nan 0.000 0.415 595 F N 0.328 120.238 119.950 -0.067 0.000 1.990 595 F HA -0.082 4.444 4.527 -0.002 0.000 0.297 595 F C 2.870 178.475 175.800 -0.324 0.000 1.199 595 F CA 2.279 60.118 58.000 -0.268 0.000 1.184 595 F CB -0.929 37.957 39.000 -0.190 0.000 0.956 595 F HN 0.340 nan 8.300 nan 0.000 0.503 596 G N -0.122 108.649 108.800 -0.047 0.000 2.934 596 G HA2 -0.365 3.606 3.960 0.018 0.000 0.231 596 G HA3 -0.365 3.606 3.960 0.018 0.000 0.231 596 G C 1.007 175.773 174.900 -0.224 0.000 1.235 596 G CA 0.919 45.886 45.100 -0.222 0.000 0.812 596 G HN 0.381 nan 8.290 nan 0.000 0.521 597 L N 1.450 122.546 121.223 -0.211 0.000 2.693 597 L HA 0.616 4.967 4.340 0.018 0.000 0.235 597 L C 1.804 178.542 176.870 -0.220 0.000 1.127 597 L CA 0.189 54.896 54.840 -0.221 0.000 0.914 597 L CB 0.159 42.082 42.059 -0.226 0.000 1.193 597 L HN 0.550 nan 8.230 nan 0.000 0.502 598 A N 0.285 122.996 122.820 -0.181 0.000 2.507 598 A HA 0.364 4.695 4.320 0.018 0.000 0.235 598 A C 0.324 177.823 177.584 -0.142 0.000 1.070 598 A CA 0.776 52.743 52.037 -0.118 0.000 0.768 598 A CB 0.378 19.383 19.000 0.009 0.000 1.011 598 A HN 0.175 nan 8.150 nan 0.000 0.502 599 T N -0.395 114.087 114.554 -0.120 0.000 2.754 599 T HA 0.675 5.036 4.350 0.018 0.000 0.296 599 T C -0.992 173.643 174.700 -0.108 0.000 1.205 599 T CA 0.091 62.114 62.100 -0.129 0.000 1.009 599 T CB 1.193 69.974 68.868 -0.144 0.000 1.368 599 T HN 1.080 nan 8.240 nan 0.000 0.509 616 S N 1.029 116.895 115.700 0.276 0.000 2.547 616 S HA -0.017 4.464 4.470 0.018 0.000 0.235 616 S C 2.095 176.962 174.600 0.445 0.000 0.980 616 S CA 0.909 59.343 58.200 0.390 0.000 0.941 616 S CB 0.053 63.392 63.200 0.231 0.000 0.763 616 S HN 0.441 nan 8.310 nan 0.000 0.532 617 I N 2.349 123.092 120.570 0.288 0.000 2.248 617 I HA -0.196 3.985 4.170 0.018 0.000 0.248 617 I C 1.714 177.944 176.117 0.188 0.000 1.107 617 I CA 1.457 62.873 61.300 0.194 0.000 1.373 617 I CB -0.350 37.719 38.000 0.115 0.000 1.055 617 I HN 0.267 nan 8.210 nan 0.000 0.418 618 L N -0.960 120.338 121.223 0.125 0.000 2.131 618 L HA -0.189 4.162 4.340 0.018 0.000 0.210 618 L C 1.682 178.474 176.870 -0.130 0.000 1.092 618 L CA 0.947 55.705 54.840 -0.137 0.000 0.759 618 L CB -0.685 40.978 42.059 -0.660 0.000 0.903 618 L HN 0.449 nan 8.230 nan 0.000 0.435 619 W N -0.483 120.946 121.300 0.214 0.000 3.330 619 W HA 0.233 4.913 4.660 0.034 0.000 0.348 619 W C 0.376 177.100 176.519 0.341 0.000 1.205 619 W CA -0.318 57.182 57.345 0.258 0.000 1.841 619 W CB -0.047 29.531 29.460 0.198 0.000 1.084 619 W HN 0.072 nan 8.180 nan 0.000 0.665 620 M N 0.695 120.538 119.600 0.406 0.000 2.216 620 M HA 0.392 4.883 4.480 0.018 0.000 0.356 620 M C 0.594 176.837 176.300 -0.096 0.000 1.205 620 M CA -0.145 55.266 55.300 0.184 0.000 1.122 620 M CB 1.232 33.888 32.600 0.094 0.000 1.571 620 M HN -0.237 nan 8.290 nan 0.000 0.464 621 A N 4.668 127.270 122.820 -0.362 0.000 2.351 621 A HA 0.381 4.712 4.320 0.018 0.000 0.257 621 A C -1.765 175.531 177.584 -0.479 0.000 1.087 621 A CA -1.319 50.197 52.037 -0.868 0.000 0.798 621 A CB -0.238 18.427 19.000 -0.558 0.000 1.033 621 A HN 0.585 nan 8.150 nan 0.000 0.488 622 P HA -0.227 nan 4.420 nan 0.000 0.217 622 P C 0.873 178.059 177.300 -0.191 0.000 1.151 622 P CA 2.069 65.026 63.100 -0.238 0.000 0.849 622 P CB 0.046 31.637 31.700 -0.181 0.000 0.787 623 E N -0.824 119.255 120.200 -0.201 0.000 2.110 623 E HA -0.107 4.254 4.350 0.018 0.000 0.193 623 E C 1.872 178.355 176.600 -0.195 0.000 0.988 623 E CA 0.978 57.280 56.400 -0.163 0.000 0.804 623 E CB -1.153 28.461 29.700 -0.144 0.000 0.745 623 E HN 0.053 nan 8.360 nan 0.000 0.458 624 V N 1.333 121.090 119.914 -0.262 0.000 2.427 624 V HA -0.206 3.925 4.120 0.018 0.000 0.248 624 V C 2.242 178.219 176.094 -0.194 0.000 1.051 624 V CA 1.444 63.546 62.300 -0.329 0.000 1.048 624 V CB -0.361 31.224 31.823 -0.398 0.000 0.666 624 V HN 0.267 nan 8.190 nan 0.000 0.456 625 I N -1.229 119.251 120.570 -0.151 0.000 2.286 625 I HA -0.084 4.097 4.170 0.018 0.000 0.245 625 I C 1.773 177.842 176.117 -0.080 0.000 1.104 625 I CA 0.808 62.051 61.300 -0.096 0.000 1.397 625 I CB -0.087 37.856 38.000 -0.094 0.000 1.072 625 I HN 0.225 nan 8.210 nan 0.000 0.417 632 P HA 0.048 nan 4.420 nan 0.000 0.218 632 P C -0.078 177.132 177.300 -0.149 0.000 1.152 632 P CA 0.853 63.878 63.100 -0.125 0.000 0.826 632 P CB 0.121 31.664 31.700 -0.262 0.000 0.790 633 Y N 1.722 122.000 120.300 -0.038 0.000 2.511 633 Y HA 0.247 4.808 4.550 0.018 0.000 0.332 633 Y C 1.532 177.372 175.900 -0.099 0.000 1.177 633 Y CA 0.388 58.461 58.100 -0.046 0.000 1.422 633 Y CB 0.413 38.845 38.460 -0.047 0.000 1.271 633 Y HN 0.104 nan 8.280 nan 0.000 0.550 634 S N 0.908 116.625 115.700 0.028 0.000 2.672 634 S HA 0.408 4.889 4.470 0.018 0.000 0.271 634 S C 0.082 174.607 174.600 -0.126 0.000 1.171 634 S CA -1.013 57.104 58.200 -0.138 0.000 0.817 634 S CB 0.220 63.385 63.200 -0.059 0.000 1.150 634 S HN 0.442 nan 8.310 nan 0.000 0.478 635 F N 1.575 121.498 119.950 -0.046 0.000 2.202 635 F HA -0.108 4.427 4.527 0.014 0.000 0.301 635 F C 2.822 178.724 175.800 0.169 0.000 1.082 635 F CA 1.135 59.054 58.000 -0.134 0.000 1.313 635 F CB -0.236 38.574 39.000 -0.317 0.000 1.024 635 F HN 0.446 nan 8.300 nan 0.000 0.495 636 Q N 0.321 120.285 119.800 0.273 0.000 2.124 636 Q HA -0.135 4.216 4.340 0.018 0.000 0.202 636 Q C 2.297 178.443 176.000 0.244 0.000 0.977 636 Q CA 1.704 57.644 55.803 0.230 0.000 0.850 636 Q CB -0.967 27.853 28.738 0.138 0.000 0.901 636 Q HN 0.388 nan 8.270 nan 0.000 0.429 637 S N 1.829 117.649 115.700 0.201 0.000 2.356 637 S HA -0.132 4.349 4.470 0.018 0.000 0.223 637 S C 1.472 176.291 174.600 0.364 0.000 1.032 637 S CA 1.309 59.634 58.200 0.208 0.000 1.005 637 S CB -0.271 62.997 63.200 0.113 0.000 0.867 637 S HN 0.294 nan 8.310 nan 0.000 0.449 638 D N 1.361 122.016 120.400 0.425 0.000 2.149 638 D HA -0.065 4.586 4.640 0.018 0.000 0.198 638 D C 1.998 178.662 176.300 0.607 0.000 0.990 638 D CA 0.665 54.991 54.000 0.544 0.000 0.839 638 D CB -0.557 40.675 40.800 0.720 0.000 0.948 638 D HN 0.204 nan 8.370 nan 0.000 0.460 639 V N 0.309 120.552 119.914 0.548 0.000 2.343 639 V HA -0.274 3.857 4.120 0.018 0.000 0.247 639 V C 2.121 178.414 176.094 0.332 0.000 1.051 639 V CA 1.490 63.982 62.300 0.319 0.000 1.036 639 V CB -0.645 31.275 31.823 0.161 0.000 0.654 639 V HN 0.233 nan 8.190 nan 0.000 0.451 640 Y N 1.315 121.754 120.300 0.232 0.000 2.145 640 Y HA -0.196 4.365 4.550 0.017 0.000 0.286 640 Y C 2.428 178.478 175.900 0.250 0.000 1.145 640 Y CA 1.701 59.916 58.100 0.192 0.000 1.148 640 Y CB -0.536 38.010 38.460 0.143 0.000 0.981 640 Y HN 0.144 nan 8.280 nan 0.000 0.507 641 A N -0.027 123.080 122.820 0.477 0.000 1.940 641 A HA -0.265 4.066 4.320 0.018 0.000 0.219 641 A C 2.182 179.991 177.584 0.375 0.000 1.176 641 A CA 1.773 54.088 52.037 0.464 0.000 0.631 641 A CB -1.605 17.675 19.000 0.467 0.000 0.814 641 A HN 0.678 nan 8.150 nan 0.000 0.446 642 F N 1.113 121.204 119.950 0.235 0.000 2.171 642 F HA -0.017 4.516 4.527 0.010 0.000 0.300 642 F C 2.294 178.148 175.800 0.089 0.000 1.090 642 F CA 1.408 59.526 58.000 0.196 0.000 1.293 642 F CB -0.646 38.533 39.000 0.299 0.000 1.013 642 F HN 0.206 nan 8.300 nan 0.000 0.486 643 G N 0.983 109.821 108.800 0.063 0.000 2.442 643 G HA2 -0.234 3.737 3.960 0.018 0.000 0.219 643 G HA3 -0.234 3.737 3.960 0.018 0.000 0.219 643 G C 1.650 176.447 174.900 -0.171 0.000 1.141 643 G CA 1.086 46.120 45.100 -0.109 0.000 0.763 643 G HN 0.361 nan 8.290 nan 0.000 0.554 644 I N 0.875 121.344 120.570 -0.169 0.000 2.315 644 I HA -0.084 4.097 4.170 0.018 0.000 0.248 644 I C 2.939 179.106 176.117 0.083 0.000 1.117 644 I CA 0.641 61.866 61.300 -0.125 0.000 1.404 644 I CB -1.049 36.840 38.000 -0.186 0.000 1.071 644 I HN 0.035 nan 8.210 nan 0.000 0.419 645 V N 1.220 121.216 119.914 0.135 0.000 2.343 645 V HA -0.263 3.868 4.120 0.018 0.000 0.247 645 V C 2.648 178.691 176.094 -0.084 0.000 1.051 645 V CA 1.435 63.789 62.300 0.090 0.000 1.036 645 V CB -0.589 31.213 31.823 -0.034 0.000 0.654 645 V HN 0.317 nan 8.190 nan 0.000 0.451 646 L N -1.153 119.913 121.223 -0.261 0.000 2.013 646 L HA -0.270 4.081 4.340 0.018 0.000 0.212 646 L C 2.508 179.327 176.870 -0.084 0.000 1.073 646 L CA 2.381 57.084 54.840 -0.229 0.000 0.753 646 L CB -0.781 41.119 42.059 -0.264 0.000 0.890 646 L HN 0.402 nan 8.230 nan 0.000 0.432 647 Y N 1.033 121.241 120.300 -0.154 0.000 2.193 647 Y HA -0.291 4.269 4.550 0.016 0.000 0.285 647 Y C 2.461 178.311 175.900 -0.084 0.000 1.166 647 Y CA 1.825 59.847 58.100 -0.130 0.000 1.181 647 Y CB -0.099 38.253 38.460 -0.180 0.000 0.976 647 Y HN 0.240 nan 8.280 nan 0.000 0.520 648 E N -0.206 120.038 120.200 0.073 0.000 2.150 648 E HA -0.161 4.200 4.350 0.018 0.000 0.193 648 E C 2.072 178.652 176.600 -0.033 0.000 0.985 648 E CA 1.275 57.720 56.400 0.075 0.000 0.814 648 E CB -0.128 29.699 29.700 0.212 0.000 0.752 648 E HN 0.522 nan 8.360 nan 0.000 0.466 649 L N 0.052 121.235 121.223 -0.065 0.000 2.127 649 L HA -0.051 4.300 4.340 0.018 0.000 0.203 649 L C 2.337 179.152 176.870 -0.092 0.000 1.080 649 L CA 0.525 55.324 54.840 -0.068 0.000 0.768 649 L CB -0.162 41.846 42.059 -0.083 0.000 0.924 649 L HN 0.168 nan 8.230 nan 0.000 0.444 650 M N -0.680 118.835 119.600 -0.141 0.000 2.492 650 M HA -0.010 4.481 4.480 0.018 0.000 0.262 650 M C 2.042 178.220 176.300 -0.202 0.000 1.090 650 M CA 1.412 56.623 55.300 -0.148 0.000 1.110 650 M CB -1.031 31.484 32.600 -0.142 0.000 1.407 650 M HN 0.441 nan 8.290 nan 0.000 0.470 651 T N -4.409 109.968 114.554 -0.294 0.000 3.019 651 T HA 0.397 4.758 4.350 0.018 0.000 0.247 651 T C 1.583 176.171 174.700 -0.186 0.000 0.992 651 T CA 1.047 62.957 62.100 -0.316 0.000 1.036 651 T CB 0.511 69.008 68.868 -0.618 0.000 1.063 651 T HN 0.412 nan 8.240 nan 0.000 0.476 652 G N 1.214 109.932 108.800 -0.138 0.000 2.217 652 G HA2 -0.211 3.760 3.960 0.018 0.000 0.246 652 G HA3 -0.211 3.760 3.960 0.018 0.000 0.246 652 G C -0.063 174.862 174.900 0.042 0.000 0.990 652 G CA 0.228 45.307 45.100 -0.036 0.000 0.627 652 G HN 0.746 nan 8.290 nan 0.000 0.522 653 Q N -0.323 119.455 119.800 -0.036 0.000 2.248 653 Q HA 0.740 5.091 4.340 0.018 0.000 0.263 653 Q C 0.262 176.287 176.000 0.040 0.000 1.007 653 Q CA -0.855 54.938 55.803 -0.016 0.000 0.877 653 Q CB 1.847 30.557 28.738 -0.046 0.000 1.315 653 Q HN 0.331 nan 8.270 nan 0.000 0.454 654 L N 2.097 123.257 121.223 -0.104 0.000 2.418 654 L HA 0.333 4.684 4.340 0.018 0.000 0.265 654 L C -2.086 174.712 176.870 -0.120 0.000 1.143 654 L CA -1.924 52.831 54.840 -0.143 0.000 0.809 654 L CB 0.295 42.172 42.059 -0.303 0.000 1.124 654 L HN 0.331 nan 8.230 nan 0.000 0.456 655 P HA 0.029 nan 4.420 nan 0.000 0.269 655 P C -1.371 175.549 177.300 -0.632 0.000 1.215 655 P CA -0.018 62.557 63.100 -0.875 0.000 0.780 655 P CB 0.136 30.938 31.700 -1.497 0.000 0.898 656 Y N -0.674 119.536 120.300 -0.150 0.000 3.018 656 Y HA -0.189 4.372 4.550 0.019 0.000 0.181 656 Y C 1.391 177.250 175.900 -0.068 0.000 1.542 656 Y CA 0.398 58.438 58.100 -0.100 0.000 0.975 656 Y CB -3.230 35.163 38.460 -0.111 0.000 1.379 656 Y HN 0.243 nan 8.280 nan 0.000 0.423 657 S N -0.310 115.415 115.700 0.042 0.000 2.406 657 S HA -0.106 4.375 4.470 0.018 0.000 0.228 657 S C 1.567 176.183 174.600 0.027 0.000 1.020 657 S CA 1.072 59.283 58.200 0.017 0.000 0.965 657 S CB -0.037 63.163 63.200 0.001 0.000 0.798 657 S HN 0.650 nan 8.310 nan 0.000 0.488 658 N N 0.871 119.596 118.700 0.042 0.000 2.521 658 N HA 0.189 4.940 4.740 0.018 0.000 0.188 658 N C -0.206 175.318 175.510 0.024 0.000 1.146 658 N CA 0.409 53.476 53.050 0.028 0.000 0.893 658 N CB 0.069 38.572 38.487 0.028 0.000 0.975 658 N HN 0.406 nan 8.380 nan 0.000 0.451 659 I N 0.350 120.942 120.570 0.036 0.000 2.389 659 I HA 0.218 4.399 4.170 0.018 0.000 0.288 659 I C -0.179 175.947 176.117 0.015 0.000 0.999 659 I CA -0.491 60.818 61.300 0.014 0.000 1.129 659 I CB 1.708 39.703 38.000 -0.009 0.000 1.288 659 I HN -0.173 nan 8.210 nan 0.000 0.444 660 N N 3.437 122.139 118.700 0.003 0.000 2.177 660 N HA 0.088 4.839 4.740 0.018 0.000 0.218 660 N C -0.299 175.212 175.510 0.001 0.000 1.182 660 N CA -0.294 52.760 53.050 0.006 0.000 0.882 660 N CB 0.238 38.727 38.487 0.005 0.000 1.052 660 N HN 0.493 nan 8.380 nan 0.000 0.519 661 N N 0.228 118.923 118.700 -0.009 0.000 2.392 661 N HA 0.262 5.013 4.740 0.018 0.000 0.283 661 N C 0.751 176.248 175.510 -0.021 0.000 1.003 661 N CA -0.504 52.538 53.050 -0.013 0.000 0.892 661 N CB 1.163 39.639 38.487 -0.018 0.000 1.193 661 N HN -0.131 nan 8.380 nan 0.000 0.487 662 R N 1.571 122.065 120.500 -0.011 0.000 2.091 662 R HA -0.118 4.233 4.340 0.018 0.000 0.238 662 R C 0.404 176.686 176.300 -0.030 0.000 1.136 662 R CA 1.552 57.645 56.100 -0.011 0.000 0.959 662 R CB -0.096 30.207 30.300 0.005 0.000 0.856 662 R HN 0.686 nan 8.270 nan 0.000 0.437 663 D N 0.496 120.879 120.400 -0.028 0.000 2.219 663 D HA -0.126 4.525 4.640 0.018 0.000 0.205 663 D C 1.929 178.197 176.300 -0.053 0.000 0.970 663 D CA 0.976 54.955 54.000 -0.035 0.000 0.851 663 D CB 0.019 40.804 40.800 -0.025 0.000 0.943 663 D HN 0.395 nan 8.370 nan 0.000 0.488 664 Q N 0.649 120.412 119.800 -0.061 0.000 1.942 664 Q HA -0.128 4.223 4.340 0.018 0.000 0.203 664 Q C 2.582 178.506 176.000 -0.128 0.000 0.987 664 Q CA 0.941 56.694 55.803 -0.084 0.000 0.844 664 Q CB -0.186 28.503 28.738 -0.081 0.000 0.911 664 Q HN 0.286 nan 8.270 nan 0.000 0.423 665 I N 0.942 121.411 120.570 -0.168 0.000 2.121 665 I HA -0.384 3.796 4.170 0.018 0.000 0.243 665 I C 2.439 178.442 176.117 -0.191 0.000 1.047 665 I CA 1.508 62.650 61.300 -0.264 0.000 1.308 665 I CB -0.579 37.273 38.000 -0.246 0.000 1.015 665 I HN 0.270 nan 8.210 nan 0.000 0.410 666 I N 0.251 120.752 120.570 -0.115 0.000 2.118 666 I HA -0.324 3.857 4.170 0.018 0.000 0.241 666 I C 2.668 178.732 176.117 -0.087 0.000 1.070 666 I CA 1.780 63.030 61.300 -0.084 0.000 1.327 666 I CB -0.432 37.538 38.000 -0.050 0.000 1.034 666 I HN 0.285 nan 8.210 nan 0.000 0.405 667 E N 1.029 121.179 120.200 -0.082 0.000 2.072 667 E HA -0.192 4.169 4.350 0.018 0.000 0.191 667 E C 2.249 178.796 176.600 -0.088 0.000 0.985 667 E CA 1.555 57.911 56.400 -0.073 0.000 0.801 667 E CB -0.074 29.590 29.700 -0.061 0.000 0.750 667 E HN 0.333 nan 8.360 nan 0.000 0.452 668 M N -0.646 118.884 119.600 -0.117 0.000 2.098 668 M HA -0.102 4.389 4.480 0.018 0.000 0.262 668 M C 2.251 178.469 176.300 -0.137 0.000 1.072 668 M CA 1.081 56.304 55.300 -0.129 0.000 1.133 668 M CB -0.271 32.229 32.600 -0.167 0.000 1.344 668 M HN 0.038 nan 8.290 nan 0.000 0.414 669 V N 0.571 120.376 119.914 -0.182 0.000 2.343 669 V HA -0.165 3.966 4.120 0.018 0.000 0.247 669 V C 2.634 178.661 176.094 -0.111 0.000 1.051 669 V CA 2.184 64.394 62.300 -0.150 0.000 1.036 669 V CB -1.629 30.094 31.823 -0.167 0.000 0.654 669 V HN 0.639 nan 8.190 nan 0.000 0.451 670 G N -0.515 108.219 108.800 -0.109 0.000 2.422 670 G HA2 -0.274 3.697 3.960 0.018 0.000 0.218 670 G HA3 -0.274 3.697 3.960 0.018 0.000 0.218 670 G C 1.721 176.575 174.900 -0.076 0.000 1.140 670 G CA 0.811 45.853 45.100 -0.096 0.000 0.775 670 G HN 0.446 nan 8.290 nan 0.000 0.545 671 R N -0.005 120.452 120.500 -0.071 0.000 2.115 671 R HA 0.131 4.482 4.340 0.018 0.000 0.230 671 R C 1.836 178.107 176.300 -0.048 0.000 1.111 671 R CA 1.263 57.330 56.100 -0.056 0.000 0.976 671 R CB -0.240 30.027 30.300 -0.054 0.000 0.870 671 R HN 0.445 nan 8.270 nan 0.000 0.445 672 G N -0.616 108.153 108.800 -0.051 0.000 2.144 672 G HA2 -0.267 3.704 3.960 0.018 0.000 0.218 672 G HA3 -0.267 3.704 3.960 0.018 0.000 0.218 672 G C 0.697 175.581 174.900 -0.027 0.000 0.988 672 G CA 0.591 45.671 45.100 -0.033 0.000 0.659 672 G HN 0.483 nan 8.290 nan 0.000 0.522 673 S N -1.436 114.239 115.700 -0.041 0.000 2.478 673 S HA 0.540 5.021 4.470 0.018 0.000 0.222 673 S C 0.718 175.296 174.600 -0.037 0.000 1.008 673 S CA 1.009 59.187 58.200 -0.037 0.000 0.928 673 S CB 0.493 63.665 63.200 -0.047 0.000 0.781 673 S HN 1.231 nan 8.310 nan 0.000 0.518 674 L N 2.325 123.515 121.223 -0.055 0.000 2.365 674 L HA 0.753 5.104 4.340 0.018 0.000 0.273 674 L C -0.876 176.014 176.870 0.033 0.000 1.000 674 L CA -0.139 54.669 54.840 -0.054 0.000 0.819 674 L CB 2.123 44.059 42.059 -0.204 0.000 1.284 674 L HN 0.338 nan 8.230 nan 0.000 0.418 675 S N 3.254 119.029 115.700 0.125 0.000 2.556 675 S HA 0.821 5.302 4.470 0.018 0.000 0.271 675 S C -2.972 171.715 174.600 0.145 0.000 1.135 675 S CA -1.324 56.983 58.200 0.178 0.000 0.858 675 S CB 1.336 64.590 63.200 0.090 0.000 1.114 675 S HN 0.468 nan 8.310 nan 0.000 0.468 676 P HA 0.172 nan 4.420 nan 0.000 0.265 676 P C -0.848 176.353 177.300 -0.166 0.000 1.187 676 P CA 0.132 62.954 63.100 -0.464 0.000 0.766 676 P CB 0.182 31.292 31.700 -0.983 0.000 0.820 677 D N 2.386 122.755 120.400 -0.051 0.000 2.348 677 D HA 0.018 4.669 4.640 0.018 0.000 0.259 677 D C 0.948 177.385 176.300 0.229 0.000 1.296 677 D CA 0.256 54.319 54.000 0.104 0.000 0.931 677 D CB 0.016 40.880 40.800 0.106 0.000 1.067 677 D HN 0.258 nan 8.370 nan 0.000 0.503 678 L N 2.587 123.894 121.223 0.141 0.000 2.376 678 L HA -0.104 4.247 4.340 0.018 0.000 0.219 678 L C 2.160 179.065 176.870 0.058 0.000 1.133 678 L CA 0.714 55.630 54.840 0.126 0.000 0.816 678 L CB -0.296 41.807 42.059 0.073 0.000 0.933 678 L HN 0.399 nan 8.230 nan 0.000 0.449 679 S N -1.184 114.544 115.700 0.046 0.000 2.603 679 S HA -0.074 4.407 4.470 0.018 0.000 0.229 679 S C 1.567 176.166 174.600 -0.003 0.000 0.972 679 S CA 0.359 58.568 58.200 0.016 0.000 0.935 679 S CB -0.173 63.037 63.200 0.016 0.000 0.769 679 S HN 0.378 nan 8.310 nan 0.000 0.536 680 K N 1.456 121.852 120.400 -0.007 0.000 2.404 680 K HA 0.175 4.506 4.320 0.018 0.000 0.194 680 K C 0.647 177.164 176.600 -0.138 0.000 1.023 680 K CA 0.197 56.446 56.287 -0.062 0.000 1.094 680 K CB 0.359 32.828 32.500 -0.052 0.000 0.841 680 K HN 0.547 nan 8.250 nan 0.000 0.523 681 V N 0.196 120.033 119.914 -0.128 0.000 3.178 681 V HA 0.047 4.178 4.120 0.018 0.000 0.306 681 V C 0.440 176.475 176.094 -0.098 0.000 1.107 681 V CA -0.694 61.520 62.300 -0.143 0.000 1.195 681 V CB 0.264 32.029 31.823 -0.096 0.000 0.993 681 V HN 0.135 nan 8.190 nan 0.000 0.493 682 R N 1.852 122.296 120.500 -0.093 0.000 2.738 682 R HA 0.179 4.530 4.340 0.018 0.000 0.268 682 R C 1.771 178.044 176.300 -0.045 0.000 1.062 682 R CA 0.447 56.509 56.100 -0.064 0.000 1.158 682 R CB 0.442 30.708 30.300 -0.057 0.000 1.046 682 R HN 0.973 nan 8.270 nan 0.000 0.493 683 S N 1.337 117.016 115.700 -0.035 0.000 2.419 683 S HA -0.142 4.339 4.470 0.018 0.000 0.233 683 S C 1.044 175.630 174.600 -0.022 0.000 1.016 683 S CA 1.884 60.069 58.200 -0.026 0.000 0.974 683 S CB -0.189 62.998 63.200 -0.021 0.000 0.786 683 S HN 0.712 nan 8.310 nan 0.000 0.492 684 N N 0.021 118.707 118.700 -0.024 0.000 2.376 684 N HA 0.065 4.816 4.740 0.018 0.000 0.177 684 N C 0.782 176.279 175.510 -0.021 0.000 1.024 684 N CA 0.377 53.416 53.050 -0.019 0.000 0.893 684 N CB -0.622 37.856 38.487 -0.016 0.000 0.980 684 N HN 0.305 nan 8.380 nan 0.000 0.439 685 C N 2.865 122.147 119.300 -0.029 0.000 2.592 685 C HA 0.129 4.600 4.460 0.018 0.000 0.408 685 C C -1.960 173.016 174.990 -0.022 0.000 1.436 685 C CA -1.742 57.257 59.018 -0.031 0.000 1.595 685 C CB -0.552 27.161 27.740 -0.045 0.000 2.487 685 C HN 0.340 nan 8.230 nan 0.000 0.610 686 P HA 0.159 nan 4.420 nan 0.000 0.268 686 P C 0.260 177.554 177.300 -0.010 0.000 1.205 686 P CA 0.137 63.231 63.100 -0.011 0.000 0.771 686 P CB 0.421 32.116 31.700 -0.008 0.000 0.858 687 K N 1.949 122.345 120.400 -0.007 0.000 2.360 687 K HA -0.128 4.203 4.320 0.018 0.000 0.201 687 K C 1.698 178.297 176.600 -0.001 0.000 1.046 687 K CA 1.073 57.357 56.287 -0.004 0.000 0.945 687 K CB -0.051 32.447 32.500 -0.002 0.000 0.750 687 K HN 0.381 nan 8.250 nan 0.000 0.464 688 R N -0.026 120.474 120.500 -0.000 0.000 2.090 688 R HA -0.025 4.325 4.340 0.018 0.000 0.228 688 R C 2.196 178.500 176.300 0.006 0.000 1.110 688 R CA 1.077 57.179 56.100 0.004 0.000 0.973 688 R CB -0.164 30.139 30.300 0.005 0.000 0.869 688 R HN 0.115 nan 8.270 nan 0.000 0.440 689 M N 1.220 120.821 119.600 0.001 0.000 2.156 689 M HA -0.082 4.409 4.480 0.018 0.000 0.264 689 M C 2.028 178.326 176.300 -0.003 0.000 1.067 689 M CA 1.693 56.994 55.300 0.001 0.000 1.131 689 M CB -0.037 32.556 32.600 -0.011 0.000 1.368 689 M HN -0.176 nan 8.290 nan 0.000 0.416 690 K N -0.703 119.693 120.400 -0.006 0.000 2.097 690 K HA -0.174 4.157 4.320 0.018 0.000 0.206 690 K C 2.229 178.833 176.600 0.006 0.000 1.049 690 K CA 1.355 57.641 56.287 -0.002 0.000 0.933 690 K CB -0.070 32.427 32.500 -0.005 0.000 0.717 690 K HN 0.291 nan 8.250 nan 0.000 0.442 691 R N 0.268 120.772 120.500 0.006 0.000 2.082 691 R HA -0.169 4.182 4.340 0.018 0.000 0.234 691 R C 2.382 178.689 176.300 0.012 0.000 1.136 691 R CA 1.752 57.857 56.100 0.009 0.000 0.935 691 R CB -0.494 29.811 30.300 0.007 0.000 0.842 691 R HN 0.188 nan 8.270 nan 0.000 0.430 692 L N 0.863 122.094 121.223 0.014 0.000 1.989 692 L HA -0.207 4.144 4.340 0.018 0.000 0.211 692 L C 2.293 179.176 176.870 0.023 0.000 1.071 692 L CA 1.814 56.666 54.840 0.021 0.000 0.749 692 L CB -0.533 41.547 42.059 0.034 0.000 0.890 692 L HN 0.267 nan 8.230 nan 0.000 0.431 693 M N -1.000 118.610 119.600 0.016 0.000 2.113 693 M HA -0.345 4.146 4.480 0.018 0.000 0.255 693 M C 2.196 178.499 176.300 0.004 0.000 1.073 693 M CA 2.557 57.860 55.300 0.005 0.000 1.091 693 M CB -0.356 32.247 32.600 0.004 0.000 1.309 693 M HN 0.490 nan 8.290 nan 0.000 0.407 694 A N -0.148 122.679 122.820 0.013 0.000 1.940 694 A HA -0.195 4.136 4.320 0.018 0.000 0.219 694 A C 1.811 179.409 177.584 0.025 0.000 1.176 694 A CA 1.866 53.913 52.037 0.017 0.000 0.631 694 A CB -0.731 18.281 19.000 0.020 0.000 0.814 694 A HN 0.585 nan 8.150 nan 0.000 0.446 695 E N -0.447 119.767 120.200 0.023 0.000 2.150 695 E HA -0.149 4.212 4.350 0.018 0.000 0.193 695 E C 2.087 178.710 176.600 0.038 0.000 0.985 695 E CA 1.293 57.709 56.400 0.027 0.000 0.814 695 E CB -0.707 29.002 29.700 0.014 0.000 0.752 695 E HN 0.685 nan 8.360 nan 0.000 0.466 696 C N 0.228 119.548 119.300 0.034 0.000 2.468 696 C HA 0.064 4.535 4.460 0.018 0.000 0.277 696 C C 2.358 177.391 174.990 0.071 0.000 1.400 696 C CA 0.075 59.124 59.018 0.052 0.000 1.770 696 C CB -0.792 26.988 27.740 0.066 0.000 1.905 696 C HN 0.285 nan 8.230 nan 0.000 0.519 697 L N 0.098 121.338 121.223 0.029 0.000 2.628 697 L HA 0.144 4.495 4.340 0.018 0.000 0.229 697 L C 0.624 177.620 176.870 0.211 0.000 1.137 697 L CA -0.086 54.782 54.840 0.047 0.000 0.909 697 L CB -0.385 41.617 42.059 -0.096 0.000 1.137 697 L HN 0.041 nan 8.230 nan 0.000 0.470 698 K N 1.136 121.628 120.400 0.152 0.000 2.550 698 K HA -0.129 4.202 4.320 0.018 0.000 0.280 698 K C 1.054 177.733 176.600 0.131 0.000 0.987 698 K CA 0.471 56.827 56.287 0.116 0.000 1.048 698 K CB 0.700 33.250 32.500 0.083 0.000 0.879 698 K HN -0.149 nan 8.250 nan 0.000 0.491 699 K N 2.442 122.893 120.400 0.085 0.000 2.009 699 K HA -0.094 4.237 4.320 0.018 0.000 0.210 699 K C -0.245 176.367 176.600 0.020 0.000 1.049 699 K CA 1.633 57.949 56.287 0.048 0.000 0.929 699 K CB 0.065 32.581 32.500 0.027 0.000 0.714 699 K HN 0.458 nan 8.250 nan 0.000 0.440 700 K N 1.443 121.859 120.400 0.026 0.000 2.339 700 K HA 0.037 4.368 4.320 0.018 0.000 0.286 700 K C 0.915 177.533 176.600 0.030 0.000 1.050 700 K CA -0.127 56.170 56.287 0.016 0.000 0.956 700 K CB 0.914 33.423 32.500 0.016 0.000 0.990 700 K HN 0.220 nan 8.250 nan 0.000 0.475 701 R N 1.588 122.100 120.500 0.019 0.000 2.105 701 R HA -0.160 4.191 4.340 0.018 0.000 0.239 701 R C 0.169 176.500 176.300 0.052 0.000 1.135 701 R CA 1.387 57.508 56.100 0.036 0.000 0.967 701 R CB -0.152 30.158 30.300 0.016 0.000 0.861 701 R HN 0.475 nan 8.270 nan 0.000 0.442 702 D N 0.660 121.083 120.400 0.039 0.000 2.328 702 D HA 0.010 4.661 4.640 0.018 0.000 0.226 702 D C 0.640 176.962 176.300 0.037 0.000 1.066 702 D CA 0.466 54.490 54.000 0.041 0.000 0.861 702 D CB 0.378 41.197 40.800 0.032 0.000 0.912 702 D HN 0.488 nan 8.370 nan 0.000 0.521 703 E N 0.042 120.266 120.200 0.039 0.000 2.474 703 E HA 0.090 4.451 4.350 0.018 0.000 0.195 703 E C 0.359 176.984 176.600 0.040 0.000 1.039 703 E CA -0.096 56.325 56.400 0.035 0.000 0.881 703 E CB 0.783 30.502 29.700 0.033 0.000 0.970 703 E HN 0.119 nan 8.360 nan 0.000 0.486 704 R N 2.057 122.590 120.500 0.054 0.000 2.441 704 R HA 0.234 4.585 4.340 0.018 0.000 0.284 704 R C -2.307 174.012 176.300 0.031 0.000 1.070 704 R CA -1.665 54.468 56.100 0.056 0.000 1.047 704 R CB 0.075 30.432 30.300 0.095 0.000 1.016 704 R HN -0.075 nan 8.270 nan 0.000 0.477 705 P HA 0.085 nan 4.420 nan 0.000 0.275 705 P C -0.544 176.723 177.300 -0.055 0.000 1.270 705 P CA -0.251 62.828 63.100 -0.036 0.000 0.791 705 P CB 0.620 32.278 31.700 -0.070 0.000 1.089 706 S N -0.997 114.667 115.700 -0.060 0.000 2.621 706 S HA 0.357 4.838 4.470 0.018 0.000 0.302 706 S C 0.656 175.189 174.600 -0.111 0.000 1.093 706 S CA -0.319 57.862 58.200 -0.030 0.000 1.017 706 S CB 0.405 63.617 63.200 0.021 0.000 1.077 706 S HN 0.268 nan 8.310 nan 0.000 0.517 707 F N 1.846 121.747 119.950 -0.081 0.000 2.333 707 F HA 0.041 4.585 4.527 0.029 0.000 0.300 707 F C -0.970 174.745 175.800 -0.142 0.000 1.083 707 F CA 0.796 58.678 58.000 -0.196 0.000 1.395 707 F CB -1.292 37.505 39.000 -0.339 0.000 1.056 707 F HN 0.478 nan 8.300 nan 0.000 0.529 708 P HA -0.182 nan 4.420 nan 0.000 0.215 708 P C 1.825 179.123 177.300 -0.003 0.000 1.157 708 P CA 1.300 64.412 63.100 0.020 0.000 0.863 708 P CB -0.059 31.645 31.700 0.007 0.000 0.787 709 R N 0.163 120.648 120.500 -0.025 0.000 2.090 709 R HA -0.020 4.331 4.340 0.018 0.000 0.228 709 R C 2.137 178.407 176.300 -0.050 0.000 1.110 709 R CA 1.228 57.309 56.100 -0.032 0.000 0.973 709 R CB -1.122 29.157 30.300 -0.034 0.000 0.869 709 R HN 0.203 nan 8.270 nan 0.000 0.440 710 I N 0.997 121.499 120.570 -0.112 0.000 2.142 710 I HA -0.317 3.864 4.170 0.018 0.000 0.240 710 I C 2.384 178.470 176.117 -0.052 0.000 1.078 710 I CA 0.894 62.105 61.300 -0.149 0.000 1.343 710 I CB -0.341 37.386 38.000 -0.455 0.000 1.046 710 I HN 0.147 nan 8.210 nan 0.000 0.405 711 L N 1.216 122.425 121.223 -0.023 0.000 2.083 711 L HA -0.117 4.234 4.340 0.018 0.000 0.209 711 L C 2.488 179.373 176.870 0.025 0.000 1.083 711 L CA 2.010 56.866 54.840 0.027 0.000 0.752 711 L CB -0.826 41.258 42.059 0.042 0.000 0.899 711 L HN 0.178 nan 8.230 nan 0.000 0.433 712 A N -0.971 121.855 122.820 0.012 0.000 1.902 712 A HA -0.161 4.170 4.320 0.018 0.000 0.217 712 A C 2.221 179.813 177.584 0.013 0.000 1.181 712 A CA 1.557 53.601 52.037 0.012 0.000 0.623 712 A CB -0.542 18.461 19.000 0.005 0.000 0.818 712 A HN 0.498 nan 8.150 nan 0.000 0.443 713 E N -0.009 120.197 120.200 0.010 0.000 2.017 713 E HA -0.150 4.211 4.350 0.018 0.000 0.193 713 E C 2.056 178.671 176.600 0.025 0.000 0.997 713 E CA 1.227 57.635 56.400 0.014 0.000 0.804 713 E CB -0.403 29.304 29.700 0.011 0.000 0.757 713 E HN 0.686 nan 8.360 nan 0.000 0.448 714 I N 0.832 121.426 120.570 0.041 0.000 2.163 714 I HA -0.294 3.887 4.170 0.018 0.000 0.243 714 I C 2.561 178.701 176.117 0.039 0.000 1.085 714 I CA 1.357 62.690 61.300 0.055 0.000 1.347 714 I CB -0.235 37.825 38.000 0.100 0.000 1.044 714 I HN 0.104 nan 8.210 nan 0.000 0.408 715 E N 0.920 121.141 120.200 0.035 0.000 2.077 715 E HA -0.261 4.100 4.350 0.018 0.000 0.193 715 E C 2.142 178.753 176.600 0.017 0.000 0.989 715 E CA 1.267 57.682 56.400 0.026 0.000 0.800 715 E CB -0.057 29.658 29.700 0.026 0.000 0.746 715 E HN 0.267 nan 8.360 nan 0.000 0.452 716 E N 0.251 120.460 120.200 0.016 0.000 2.031 716 E HA -0.189 4.172 4.350 0.018 0.000 0.193 716 E C 2.219 178.825 176.600 0.009 0.000 0.994 716 E CA 1.600 58.007 56.400 0.011 0.000 0.800 716 E CB -0.237 29.469 29.700 0.010 0.000 0.752 716 E HN 0.385 nan 8.360 nan 0.000 0.447 717 L N -0.427 120.802 121.223 0.011 0.000 2.141 717 L HA 0.073 4.423 4.340 0.018 0.000 0.209 717 L C 2.405 179.278 176.870 0.005 0.000 1.094 717 L CA 2.164 57.008 54.840 0.008 0.000 0.763 717 L CB -1.159 40.905 42.059 0.009 0.000 0.908 717 L HN -0.001 nan 8.230 nan 0.000 0.437 718 A N 0.269 123.094 122.820 0.007 0.000 1.908 718 A HA -0.177 4.154 4.320 0.018 0.000 0.218 718 A C 2.511 180.095 177.584 0.001 0.000 1.181 718 A CA 1.940 53.979 52.037 0.003 0.000 0.627 718 A CB -0.531 18.471 19.000 0.004 0.000 0.818 718 A HN 0.546 nan 8.150 nan 0.000 0.445 719 R N -0.275 120.226 120.500 0.003 0.000 2.062 719 R HA 0.026 4.377 4.340 0.018 0.000 0.226 719 R C 1.392 177.693 176.300 0.001 0.000 1.125 719 R CA 0.666 56.767 56.100 0.001 0.000 0.966 719 R CB -0.238 30.064 30.300 0.003 0.000 0.861 719 R HN 0.769 nan 8.270 nan 0.000 0.433 720 E N 0.000 120.201 120.200 0.002 0.000 2.725 720 E HA 0.000 4.361 4.350 0.018 0.000 0.291 720 E CA 0.000 56.401 56.400 0.001 0.000 0.976 720 E CB 0.000 29.701 29.700 0.002 0.000 0.812 720 E HN 0.000 nan 8.360 nan 0.000 0.440