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 3idp_1_A DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTKPQLAIV TQWCEGSSLY HHLHIIETKF DATA SEQUENCE EMIKLIDIAR QTAQGMDYLH AKSIIHRDLK SNNIFLHEDL TVKIGDFGLA DATA SEQUENCE TXXXXXXXXX XXXXXXGSIL WMAPEVIRMQ XXNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIFM VGRGYLSPDL SKVRSNCPKA MKRLMAECLK DATA SEQUENCE KKRDERPLFP QILASIELLA RS 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 0.000 175.959 176.300 -0.569 0.000 2.045 449 D CA 0.000 53.734 54.000 -0.444 0.000 0.868 449 D CB 0.000 40.491 40.800 -0.514 0.000 0.688 450 W N 2.332 123.679 121.300 0.078 0.000 3.239 450 W HA 0.328 4.990 4.660 0.003 0.000 0.348 450 W C 0.424 176.734 176.519 -0.348 0.000 1.183 450 W CA -0.407 56.944 57.345 0.010 0.000 1.819 450 W CB 0.767 30.388 29.460 0.269 0.000 1.091 450 W HN -0.093 nan 8.180 nan 0.000 0.629 451 E N 1.971 121.949 120.200 -0.370 0.000 2.299 451 E HA 0.123 4.475 4.350 0.003 0.000 0.272 451 E C -0.125 176.263 176.600 -0.353 0.000 1.043 451 E CA -0.220 55.761 56.400 -0.698 0.000 0.895 451 E CB 0.411 29.853 29.700 -0.430 0.000 1.011 451 E HN 0.084 nan 8.360 nan 0.000 0.432 452 I N 7.360 127.689 120.570 -0.401 0.000 2.441 452 I HA 0.149 4.321 4.170 0.003 0.000 0.287 452 I C -1.877 174.132 176.117 -0.179 0.000 1.049 452 I CA -2.125 58.982 61.300 -0.322 0.000 1.381 452 I CB 0.775 38.391 38.000 -0.640 0.000 1.409 452 I HN 0.465 nan 8.210 nan 0.000 0.523 453 P HA -0.029 nan 4.420 nan 0.000 0.265 453 P C -0.921 176.363 177.300 -0.027 0.000 1.187 453 P CA -0.112 62.984 63.100 -0.006 0.000 0.766 453 P CB 0.269 32.011 31.700 0.071 0.000 0.820 454 D N 1.948 122.333 120.400 -0.026 0.000 2.533 454 D HA 0.153 4.795 4.640 0.003 0.000 0.236 454 D C 1.568 177.857 176.300 -0.019 0.000 1.137 454 D CA 1.565 55.546 54.000 -0.032 0.000 0.867 454 D CB 0.000 40.787 40.800 -0.022 0.000 1.170 454 D HN 0.702 nan 8.370 nan 0.000 0.474 455 G N 2.432 111.212 108.800 -0.034 0.000 2.153 455 G HA2 -0.357 3.605 3.960 0.003 0.000 0.252 455 G HA3 -0.357 3.605 3.960 0.003 0.000 0.252 455 G C 0.850 175.748 174.900 -0.004 0.000 0.994 455 G CA 0.340 45.425 45.100 -0.024 0.000 0.698 455 G HN 0.577 nan 8.290 nan 0.000 0.521 456 Q N -0.980 118.827 119.800 0.011 0.000 2.339 456 Q HA 0.270 4.612 4.340 0.003 0.000 0.205 456 Q C 1.205 177.271 176.000 0.109 0.000 0.925 456 Q CA 0.398 56.258 55.803 0.094 0.000 0.898 456 Q CB 0.506 29.387 28.738 0.239 0.000 1.013 456 Q HN 0.703 nan 8.270 nan 0.000 0.504 457 I N 1.902 122.468 120.570 -0.007 0.000 2.337 457 I HA 0.047 4.219 4.170 0.003 0.000 0.291 457 I C -0.270 175.830 176.117 -0.029 0.000 1.046 457 I CA 0.039 61.328 61.300 -0.018 0.000 1.324 457 I CB 1.373 39.294 38.000 -0.132 0.000 1.409 457 I HN -0.158 nan 8.210 nan 0.000 0.494 458 T N 6.325 120.874 114.554 -0.008 0.000 2.747 458 T HA 0.255 4.607 4.350 0.003 0.000 0.301 458 T C 0.225 174.886 174.700 -0.066 0.000 0.952 458 T CA -0.530 61.546 62.100 -0.041 0.000 0.983 458 T CB 0.392 69.243 68.868 -0.029 0.000 0.930 458 T HN 0.207 nan 8.240 nan 0.000 0.494 459 V N 3.741 123.581 119.914 -0.123 0.000 2.585 459 V HA 0.452 4.574 4.120 0.003 0.000 0.296 459 V C 1.170 177.190 176.094 -0.122 0.000 1.035 459 V CA 0.083 62.268 62.300 -0.193 0.000 1.084 459 V CB 0.600 32.175 31.823 -0.413 0.000 0.953 459 V HN 0.998 nan 8.190 nan 0.000 0.483 460 G N 3.047 111.817 108.800 -0.049 0.000 3.414 460 G HA2 0.383 4.345 3.960 0.003 0.000 0.189 460 G HA3 0.383 4.345 3.960 0.003 0.000 0.189 460 G C -0.304 174.646 174.900 0.083 0.000 1.329 460 G CA -0.452 44.641 45.100 -0.010 0.000 0.851 460 G HN 0.549 nan 8.290 nan 0.000 0.671 461 Q N 0.134 119.961 119.800 0.045 0.000 2.352 461 Q HA 0.420 4.761 4.340 0.003 0.000 0.260 461 Q C 0.223 176.297 176.000 0.123 0.000 0.976 461 Q CA 0.035 55.877 55.803 0.065 0.000 0.881 461 Q CB 0.769 29.503 28.738 -0.008 0.000 1.235 461 Q HN 0.348 nan 8.270 nan 0.000 0.419 462 R N 3.249 123.798 120.500 0.082 0.000 2.316 462 R HA 0.097 4.439 4.340 0.003 0.000 0.314 462 R C 0.382 176.627 176.300 -0.091 0.000 1.069 462 R CA -0.085 55.943 56.100 -0.120 0.000 0.959 462 R CB 0.316 30.540 30.300 -0.126 0.000 0.987 462 R HN 0.690 nan 8.270 nan 0.000 0.446 463 I N 1.838 122.341 120.570 -0.110 0.000 2.628 463 I HA 0.255 4.427 4.170 0.003 0.000 0.255 463 I C 1.110 177.233 176.117 0.011 0.000 1.119 463 I CA 0.891 62.206 61.300 0.025 0.000 1.448 463 I CB -0.317 37.779 38.000 0.160 0.000 1.133 463 I HN 0.741 nan 8.210 nan 0.000 0.438 464 G N -0.010 108.754 108.800 -0.060 0.000 2.601 464 G HA2 0.516 4.478 3.960 0.003 0.000 0.291 464 G HA3 0.516 4.478 3.960 0.003 0.000 0.291 464 G C -1.408 173.445 174.900 -0.079 0.000 1.456 464 G CA -0.031 45.049 45.100 -0.032 0.000 0.804 464 G HN 0.167 nan 8.290 nan 0.000 0.499 465 S N -0.981 114.693 115.700 -0.045 0.000 2.541 465 S HA 0.927 5.399 4.470 0.003 0.000 0.271 465 S C -0.054 174.535 174.600 -0.017 0.000 1.133 465 S CA 0.058 58.230 58.200 -0.047 0.000 0.876 465 S CB 1.862 65.021 63.200 -0.069 0.000 1.105 465 S HN 2.062 nan 8.310 nan 0.000 0.470 466 G N 0.416 109.207 108.800 -0.015 0.000 3.086 466 G HA2 0.556 4.518 3.960 0.003 0.000 0.282 466 G HA3 0.556 4.518 3.960 0.003 0.000 0.282 466 G C 0.350 175.182 174.900 -0.113 0.000 1.343 466 G CA -0.347 44.739 45.100 -0.024 0.000 0.895 466 G HN 0.760 nan 8.290 nan 0.000 0.557 467 S N -0.757 114.795 115.700 -0.246 0.000 2.423 467 S HA 0.013 4.484 4.470 0.003 0.000 0.231 467 S C 0.509 174.663 174.600 -0.744 0.000 1.014 467 S CA 1.095 58.937 58.200 -0.597 0.000 0.965 467 S CB -0.240 62.388 63.200 -0.953 0.000 0.785 467 S HN 0.366 nan 8.310 nan 0.000 0.495 468 F N 1.484 121.444 119.950 0.017 0.000 2.831 468 F HA 0.601 5.131 4.527 0.004 0.000 0.355 468 F C 0.859 176.673 175.800 0.023 0.000 1.341 468 F CA -0.349 57.662 58.000 0.019 0.000 1.201 468 F CB 0.733 39.742 39.000 0.015 0.000 1.058 468 F HN 0.198 nan 8.300 nan 0.000 0.514 469 G N -0.121 108.740 108.800 0.101 0.000 2.335 469 G HA2 0.292 4.254 3.960 0.003 0.000 0.592 469 G HA3 0.292 4.254 3.960 0.003 0.000 0.592 469 G C -1.270 173.654 174.900 0.041 0.000 1.442 469 G CA -1.094 44.059 45.100 0.089 0.000 0.976 469 G HN 0.006 nan 8.290 nan 0.000 0.652 470 T N -0.003 114.574 114.554 0.038 0.000 2.886 470 T HA 0.662 5.014 4.350 0.003 0.000 0.292 470 T C -0.227 174.428 174.700 -0.075 0.000 1.012 470 T CA -0.566 61.499 62.100 -0.058 0.000 0.982 470 T CB 2.013 70.835 68.868 -0.076 0.000 1.018 470 T HN 0.975 nan 8.240 nan 0.000 0.451 471 V N 3.418 123.228 119.914 -0.173 0.000 2.513 471 V HA 0.574 4.696 4.120 0.003 0.000 0.299 471 V C -1.253 174.694 176.094 -0.245 0.000 1.035 471 V CA -0.842 61.417 62.300 -0.068 0.000 0.889 471 V CB 1.014 32.867 31.823 0.050 0.000 0.988 471 V HN 0.824 nan 8.190 nan 0.000 0.440 472 Y N 1.793 122.139 120.300 0.077 0.000 2.485 472 Y HA 0.475 5.026 4.550 0.002 0.000 0.345 472 Y C 0.278 176.182 175.900 0.008 0.000 0.998 472 Y CA -0.942 57.178 58.100 0.033 0.000 1.059 472 Y CB 1.769 40.233 38.460 0.005 0.000 1.234 472 Y HN 0.454 nan 8.280 nan 0.000 0.461 473 K N 1.481 121.896 120.400 0.024 0.000 2.368 473 K HA 0.529 4.851 4.320 0.003 0.000 0.282 473 K C -0.008 176.532 176.600 -0.100 0.000 1.035 473 K CA 0.030 56.158 56.287 -0.265 0.000 0.973 473 K CB 0.344 32.464 32.500 -0.632 0.000 0.957 473 K HN 0.973 nan 8.250 nan 0.000 0.474 474 G N 2.424 111.175 108.800 -0.082 0.000 3.022 474 G HA2 0.447 4.408 3.960 0.003 0.000 0.284 474 G HA3 0.447 4.408 3.960 0.003 0.000 0.284 474 G C -1.395 173.493 174.900 -0.020 0.000 1.375 474 G CA -0.523 44.561 45.100 -0.027 0.000 0.902 474 G HN 0.362 nan 8.290 nan 0.000 0.538 475 K N -0.390 120.020 120.400 0.016 0.000 2.507 475 K HA 0.358 4.680 4.320 0.003 0.000 0.252 475 K C -2.196 174.482 176.600 0.129 0.000 0.943 475 K CA -0.443 55.867 56.287 0.038 0.000 0.808 475 K CB 2.504 34.998 32.500 -0.011 0.000 1.142 475 K HN 0.571 nan 8.250 nan 0.000 0.426 476 W N 4.621 125.863 121.300 -0.097 0.000 2.725 476 W HA 0.191 4.853 4.660 0.002 0.000 0.305 476 W C -0.501 175.939 176.519 -0.131 0.000 1.045 476 W CA -0.170 57.062 57.345 -0.187 0.000 1.202 476 W CB 0.118 29.517 29.460 -0.101 0.000 1.083 476 W HN 0.738 nan 8.180 nan 0.000 0.343 477 H N 2.674 121.527 119.070 -0.360 0.000 2.756 477 H HA -0.098 4.460 4.556 0.003 0.000 0.315 477 H C 0.758 175.995 175.328 -0.152 0.000 1.210 477 H CA 2.040 57.876 56.048 -0.354 0.000 1.150 477 H CB -1.338 28.051 29.762 -0.622 0.000 1.463 477 H HN 1.219 nan 8.280 nan 0.000 0.427 478 G N -0.391 108.401 108.800 -0.013 0.000 2.422 478 G HA2 -0.124 3.838 3.960 0.003 0.000 0.607 478 G HA3 -0.124 3.838 3.960 0.003 0.000 0.607 478 G C -1.060 173.876 174.900 0.060 0.000 1.270 478 G CA -0.374 44.745 45.100 0.032 0.000 0.992 478 G HN 0.220 nan 8.290 nan 0.000 0.499 479 D N 0.688 121.136 120.400 0.081 0.000 2.390 479 D HA 0.451 5.093 4.640 0.003 0.000 0.249 479 D C 0.944 177.360 176.300 0.194 0.000 1.144 479 D CA 0.993 55.042 54.000 0.082 0.000 0.880 479 D CB 1.435 42.283 40.800 0.081 0.000 1.182 479 D HN 1.278 nan 8.370 nan 0.000 0.451 480 V N -1.491 118.530 119.914 0.178 0.000 3.130 480 V HA 0.903 5.025 4.120 0.003 0.000 0.310 480 V C -0.649 175.616 176.094 0.286 0.000 1.158 480 V CA -1.274 61.178 62.300 0.254 0.000 1.029 480 V CB 1.735 33.698 31.823 0.234 0.000 1.057 480 V HN 0.526 nan 8.190 nan 0.000 0.436 481 A N 1.350 124.367 122.820 0.330 0.000 2.305 481 A HA 0.873 5.195 4.320 0.003 0.000 0.322 481 A C -0.585 177.118 177.584 0.198 0.000 1.187 481 A CA -0.658 51.582 52.037 0.339 0.000 0.825 481 A CB 1.362 20.573 19.000 0.351 0.000 1.164 481 A HN 1.489 nan 8.150 nan 0.000 0.498 482 V N 2.471 122.504 119.914 0.199 0.000 2.444 482 V HA 0.410 4.532 4.120 0.003 0.000 0.294 482 V C -0.025 176.194 176.094 0.208 0.000 1.022 482 V CA -0.682 61.720 62.300 0.169 0.000 0.850 482 V CB 1.365 33.271 31.823 0.138 0.000 0.992 482 V HN 0.926 nan 8.190 nan 0.000 0.426 483 K N 4.756 125.258 120.400 0.168 0.000 2.213 483 K HA 0.758 5.080 4.320 0.003 0.000 0.270 483 K C -0.733 175.977 176.600 0.183 0.000 1.002 483 K CA -0.444 55.941 56.287 0.163 0.000 0.868 483 K CB 1.399 33.967 32.500 0.114 0.000 1.093 483 K HN 0.732 nan 8.250 nan 0.000 0.454 484 M N 3.638 123.353 119.600 0.192 0.000 2.819 484 M HA 0.446 4.928 4.480 0.003 0.000 0.300 484 M C -1.548 174.827 176.300 0.126 0.000 1.237 484 M CA -1.219 54.179 55.300 0.163 0.000 0.813 484 M CB 1.503 34.226 32.600 0.205 0.000 1.755 484 M HN 0.583 nan 8.290 nan 0.000 0.484 485 L N 2.429 123.699 121.223 0.078 0.000 2.301 485 L HA 0.379 4.721 4.340 0.003 0.000 0.278 485 L C 0.429 177.328 176.870 0.049 0.000 1.022 485 L CA -0.334 54.539 54.840 0.056 0.000 0.854 485 L CB 0.660 42.728 42.059 0.015 0.000 1.226 485 L HN 0.754 nan 8.230 nan 0.000 0.429 486 N N 2.864 121.600 118.700 0.059 0.000 2.231 486 N HA -0.222 4.520 4.740 0.003 0.000 0.199 486 N C 0.432 175.962 175.510 0.033 0.000 0.965 486 N CA 1.890 54.972 53.050 0.054 0.000 0.919 486 N CB -0.837 37.665 38.487 0.024 0.000 1.067 486 N HN 0.357 nan 8.380 nan 0.000 0.583 487 V N -0.890 119.032 119.914 0.014 0.000 3.046 487 V HA 0.596 4.718 4.120 0.003 0.000 0.316 487 V C 0.239 176.329 176.094 -0.007 0.000 1.104 487 V CA -0.727 61.574 62.300 0.003 0.000 1.006 487 V CB 1.971 33.794 31.823 -0.001 0.000 1.058 487 V HN 0.452 nan 8.190 nan 0.000 0.440 488 T N -0.679 113.867 114.554 -0.013 0.000 2.930 488 T HA 0.868 5.220 4.350 0.003 0.000 0.290 488 T C -0.243 174.448 174.700 -0.014 0.000 1.052 488 T CA -0.406 61.682 62.100 -0.020 0.000 1.017 488 T CB 1.889 70.740 68.868 -0.029 0.000 1.137 488 T HN 1.201 nan 8.240 nan 0.000 0.511 489 A N 2.210 125.021 122.820 -0.015 0.000 2.302 489 A HA 0.735 5.056 4.320 0.003 0.000 0.285 489 A C -2.114 175.460 177.584 -0.018 0.000 1.105 489 A CA -1.583 50.441 52.037 -0.021 0.000 0.816 489 A CB -0.563 18.427 19.000 -0.018 0.000 1.067 489 A HN 0.806 nan 8.150 nan 0.000 0.489 490 P HA 0.220 nan 4.420 nan 0.000 0.275 490 P C 0.203 177.500 177.300 -0.004 0.000 1.227 490 P CA 0.014 63.103 63.100 -0.019 0.000 0.781 490 P CB 0.497 32.168 31.700 -0.047 0.000 0.906 491 T N 0.314 114.874 114.554 0.012 0.000 2.802 491 T HA 0.138 4.489 4.350 0.003 0.000 0.305 491 T C -1.688 173.023 174.700 0.017 0.000 1.053 491 T CA -1.249 60.861 62.100 0.017 0.000 1.058 491 T CB -0.436 68.449 68.868 0.029 0.000 0.988 491 T HN 0.193 nan 8.240 nan 0.000 0.539 492 P HA -0.083 nan 4.420 nan 0.000 0.221 492 P C 1.619 178.931 177.300 0.020 0.000 1.145 492 P CA 0.779 63.888 63.100 0.015 0.000 0.795 492 P CB 0.086 31.793 31.700 0.012 0.000 0.775 493 Q N -0.006 119.809 119.800 0.025 0.000 1.990 493 Q HA -0.180 4.162 4.340 0.003 0.000 0.200 493 Q C 2.322 178.345 176.000 0.038 0.000 0.980 493 Q CA 1.779 57.598 55.803 0.027 0.000 0.832 493 Q CB -0.739 28.021 28.738 0.036 0.000 0.897 493 Q HN 0.221 nan 8.270 nan 0.000 0.427 494 Q N -0.346 119.487 119.800 0.055 0.000 2.096 494 Q HA -0.187 4.155 4.340 0.003 0.000 0.204 494 Q C 2.075 178.124 176.000 0.082 0.000 0.982 494 Q CA 1.439 57.287 55.803 0.074 0.000 0.850 494 Q CB -0.255 28.524 28.738 0.069 0.000 0.901 494 Q HN 0.317 nan 8.270 nan 0.000 0.422 495 L N 0.480 121.736 121.223 0.056 0.000 2.083 495 L HA -0.248 4.094 4.340 0.003 0.000 0.209 495 L C 2.353 179.295 176.870 0.119 0.000 1.083 495 L CA 1.739 56.624 54.840 0.076 0.000 0.752 495 L CB -0.213 41.866 42.059 0.034 0.000 0.899 495 L HN 0.154 nan 8.230 nan 0.000 0.433 496 Q N -0.651 119.187 119.800 0.062 0.000 2.083 496 Q HA -0.085 4.257 4.340 0.003 0.000 0.198 496 Q C 2.186 178.194 176.000 0.013 0.000 0.969 496 Q CA 1.858 57.677 55.803 0.028 0.000 0.838 496 Q CB -0.361 28.378 28.738 0.003 0.000 0.900 496 Q HN 0.567 nan 8.270 nan 0.000 0.436 497 A N -0.345 122.489 122.820 0.024 0.000 1.933 497 A HA -0.165 4.157 4.320 0.003 0.000 0.218 497 A C 1.986 179.580 177.584 0.016 0.000 1.175 497 A CA 1.418 53.452 52.037 -0.005 0.000 0.628 497 A CB -0.990 18.008 19.000 -0.002 0.000 0.814 497 A HN 0.574 nan 8.150 nan 0.000 0.444 498 F N 0.648 120.558 119.950 -0.066 0.000 2.102 498 F HA -0.138 4.391 4.527 0.003 0.000 0.298 498 F C 2.088 177.809 175.800 -0.131 0.000 1.105 498 F CA 2.193 60.146 58.000 -0.079 0.000 1.239 498 F CB -0.171 38.800 39.000 -0.050 0.000 0.991 498 F HN 0.111 nan 8.300 nan 0.000 0.474 499 K N 0.030 120.365 120.400 -0.108 0.000 2.148 499 K HA -0.136 4.186 4.320 0.003 0.000 0.204 499 K C 1.800 178.233 176.600 -0.278 0.000 1.050 499 K CA 1.195 57.334 56.287 -0.248 0.000 0.942 499 K CB -0.208 32.250 32.500 -0.071 0.000 0.724 499 K HN 0.268 nan 8.250 nan 0.000 0.446 500 N N 1.027 119.607 118.700 -0.201 0.000 2.109 500 N HA -0.171 4.571 4.740 0.003 0.000 0.188 500 N C 1.712 177.070 175.510 -0.253 0.000 1.034 500 N CA 1.105 54.039 53.050 -0.193 0.000 0.846 500 N CB -0.130 38.272 38.487 -0.141 0.000 1.010 500 N HN 0.286 nan 8.380 nan 0.000 0.425 501 E N 0.830 120.864 120.200 -0.277 0.000 2.017 501 E HA -0.122 4.230 4.350 0.003 0.000 0.193 501 E C 1.862 178.197 176.600 -0.440 0.000 0.997 501 E CA 1.138 57.351 56.400 -0.312 0.000 0.804 501 E CB 0.043 29.589 29.700 -0.256 0.000 0.757 501 E HN -0.036 nan 8.360 nan 0.000 0.448 502 V N 0.891 120.456 119.914 -0.581 0.000 2.324 502 V HA -0.290 3.832 4.120 0.003 0.000 0.250 502 V C 2.404 178.155 176.094 -0.572 0.000 1.060 502 V CA 2.055 63.923 62.300 -0.720 0.000 1.042 502 V CB -1.170 30.117 31.823 -0.893 0.000 0.650 502 V HN 0.576 nan 8.190 nan 0.000 0.450 503 G N -0.570 107.980 108.800 -0.416 0.000 2.469 503 G HA2 -0.229 3.732 3.960 0.003 0.000 0.219 503 G HA3 -0.229 3.732 3.960 0.003 0.000 0.219 503 G C 1.632 176.376 174.900 -0.259 0.000 1.150 503 G CA 1.371 46.304 45.100 -0.279 0.000 0.763 503 G HN 0.423 nan 8.290 nan 0.000 0.561 504 V N 0.483 120.226 119.914 -0.286 0.000 2.407 504 V HA 0.015 4.136 4.120 0.003 0.000 0.245 504 V C 2.861 178.780 176.094 -0.290 0.000 1.041 504 V CA 1.121 63.275 62.300 -0.243 0.000 1.040 504 V CB -0.241 31.449 31.823 -0.222 0.000 0.671 504 V HN 0.323 nan 8.190 nan 0.000 0.455 505 L N 0.521 121.469 121.223 -0.459 0.000 2.093 505 L HA -0.145 4.197 4.340 0.003 0.000 0.208 505 L C 2.715 179.249 176.870 -0.561 0.000 1.085 505 L CA 1.703 56.204 54.840 -0.565 0.000 0.755 505 L CB -0.608 40.901 42.059 -0.916 0.000 0.904 505 L HN 0.413 nan 8.230 nan 0.000 0.435 506 R N 0.458 120.581 120.500 -0.628 0.000 2.293 506 R HA -0.158 4.183 4.340 0.003 0.000 0.219 506 R C 1.642 177.886 176.300 -0.093 0.000 1.091 506 R CA 1.175 57.089 56.100 -0.309 0.000 1.004 506 R CB -0.254 29.969 30.300 -0.129 0.000 0.865 506 R HN 0.254 nan 8.270 nan 0.000 0.469 507 K N 0.989 121.327 120.400 -0.103 0.000 2.404 507 K HA 0.030 4.352 4.320 0.003 0.000 0.194 507 K C -0.132 176.498 176.600 0.050 0.000 1.023 507 K CA 0.667 56.941 56.287 -0.022 0.000 1.094 507 K CB 0.942 33.409 32.500 -0.056 0.000 0.841 507 K HN 0.319 nan 8.250 nan 0.000 0.523 508 T N -0.754 113.836 114.554 0.060 0.000 2.758 508 T HA 0.437 4.788 4.350 0.003 0.000 0.285 508 T C -0.221 174.560 174.700 0.136 0.000 0.981 508 T CA -0.899 61.326 62.100 0.208 0.000 0.965 508 T CB 1.148 70.100 68.868 0.140 0.000 0.927 508 T HN -0.022 nan 8.240 nan 0.000 0.448 509 R N 2.747 123.349 120.500 0.170 0.000 2.734 509 R HA 0.291 4.633 4.340 0.003 0.000 0.268 509 R C -1.083 175.138 176.300 -0.132 0.000 1.785 509 R CA -0.689 55.427 56.100 0.026 0.000 1.461 509 R CB 0.632 30.975 30.300 0.071 0.000 1.308 509 R HN 0.773 nan 8.270 nan 0.000 0.586 510 H N 1.045 119.874 119.070 -0.403 0.000 2.974 510 H HA 0.097 4.655 4.556 0.003 0.000 0.366 510 H C -0.003 175.144 175.328 -0.302 0.000 1.155 510 H CA -0.438 55.275 56.048 -0.558 0.000 1.186 510 H CB 2.625 31.595 29.762 -1.321 0.000 1.799 510 H HN 0.150 nan 8.280 nan 0.000 0.541 511 V N 4.053 123.617 119.914 -0.583 0.000 2.867 511 V HA -0.162 3.960 4.120 0.003 0.000 0.260 511 V C 0.642 176.691 176.094 -0.075 0.000 1.099 511 V CA 2.256 64.393 62.300 -0.272 0.000 1.122 511 V CB -0.486 31.169 31.823 -0.279 0.000 0.708 511 V HN 0.648 nan 8.190 nan 0.000 0.490 512 N N -0.338 118.426 118.700 0.107 0.000 2.235 512 N HA 0.256 4.998 4.740 0.003 0.000 0.209 512 N C -0.530 175.040 175.510 0.100 0.000 1.122 512 N CA -0.161 52.974 53.050 0.142 0.000 0.845 512 N CB 0.554 39.150 38.487 0.182 0.000 1.004 512 N HN 0.263 nan 8.380 nan 0.000 0.499 513 I N 1.511 122.120 120.570 0.065 0.000 2.436 513 I HA 0.208 4.379 4.170 0.003 0.000 0.289 513 I C -0.124 175.995 176.117 0.004 0.000 1.010 513 I CA -1.220 60.099 61.300 0.031 0.000 1.098 513 I CB 1.321 39.328 38.000 0.013 0.000 1.266 513 I HN -0.024 nan 8.210 nan 0.000 0.434 514 L N 6.604 127.826 121.223 -0.002 0.000 2.640 514 L HA -0.081 4.261 4.340 0.003 0.000 0.280 514 L C -0.038 176.804 176.870 -0.045 0.000 1.229 514 L CA 0.334 55.142 54.840 -0.053 0.000 0.919 514 L CB 0.008 41.993 42.059 -0.123 0.000 1.168 514 L HN 0.480 nan 8.230 nan 0.000 0.496 515 L N 6.974 128.167 121.223 -0.050 0.000 2.433 515 L HA 0.181 4.523 4.340 0.003 0.000 0.275 515 L C -0.420 176.449 176.870 -0.002 0.000 1.128 515 L CA 0.449 55.272 54.840 -0.029 0.000 0.875 515 L CB -0.216 41.818 42.059 -0.042 0.000 1.171 515 L HN 0.536 nan 8.230 nan 0.000 0.463 516 F N 5.926 125.790 119.950 -0.143 0.000 2.443 516 F HA 0.273 4.801 4.527 0.003 0.000 0.353 516 F C 0.765 176.460 175.800 -0.176 0.000 1.101 516 F CA 0.040 57.944 58.000 -0.159 0.000 1.226 516 F CB 0.877 39.755 39.000 -0.204 0.000 1.140 516 F HN 0.677 nan 8.300 nan 0.000 0.557 517 M N 3.545 122.593 119.600 -0.919 0.000 2.564 517 M HA 0.389 4.871 4.480 0.003 0.000 0.254 517 M C 0.536 176.349 176.300 -0.812 0.000 1.299 517 M CA 0.527 55.443 55.300 -0.640 0.000 1.143 517 M CB 0.926 33.471 32.600 -0.093 0.000 1.427 517 M HN 0.803 nan 8.290 nan 0.000 0.538 518 G N -0.282 107.852 108.800 -1.110 0.000 2.313 518 G HA2 0.376 4.338 3.960 0.003 0.000 0.296 518 G HA3 0.376 4.338 3.960 0.003 0.000 0.296 518 G C -2.339 172.518 174.900 -0.071 0.000 1.356 518 G CA -0.830 43.950 45.100 -0.533 0.000 0.833 518 G HN 0.221 nan 8.290 nan 0.000 0.552 519 Y N -1.474 118.871 120.300 0.075 0.000 2.605 519 Y HA 0.898 5.449 4.550 0.003 0.000 0.343 519 Y C -0.222 175.752 175.900 0.123 0.000 1.036 519 Y CA -1.149 57.067 58.100 0.195 0.000 1.065 519 Y CB 1.916 40.585 38.460 0.347 0.000 1.288 519 Y HN 0.877 nan 8.280 nan 0.000 0.481 520 S N -0.491 115.371 115.700 0.270 0.000 2.569 520 S HA 0.551 5.022 4.470 0.003 0.000 0.280 520 S C 0.015 174.722 174.600 0.178 0.000 1.111 520 S CA -0.032 58.223 58.200 0.091 0.000 0.887 520 S CB 1.456 64.629 63.200 -0.045 0.000 1.095 520 S HN 1.080 nan 8.310 nan 0.000 0.476 521 T N 0.256 114.861 114.554 0.085 0.000 2.975 521 T HA 0.440 4.792 4.350 0.003 0.000 0.257 521 T C -0.170 174.498 174.700 -0.053 0.000 1.003 521 T CA -0.131 61.951 62.100 -0.029 0.000 0.932 521 T CB -0.023 68.858 68.868 0.022 0.000 1.087 521 T HN 0.385 nan 8.240 nan 0.000 0.512 522 K N 2.450 122.830 120.400 -0.032 0.000 2.413 522 K HA 0.511 4.833 4.320 0.003 0.000 0.257 522 K C -2.338 174.233 176.600 -0.047 0.000 0.946 522 K CA -1.992 54.272 56.287 -0.038 0.000 0.823 522 K CB 2.367 34.852 32.500 -0.025 0.000 1.109 522 K HN -0.142 nan 8.250 nan 0.000 0.427 523 P HA -0.061 nan 4.420 nan 0.000 0.240 523 P C -0.809 176.457 177.300 -0.056 0.000 1.190 523 P CA 0.478 63.550 63.100 -0.047 0.000 0.781 523 P CB 0.486 32.159 31.700 -0.045 0.000 0.931 524 Q N -0.991 118.769 119.800 -0.067 0.000 2.553 524 Q HA 0.471 4.813 4.340 0.003 0.000 0.293 524 Q C -0.798 175.124 176.000 -0.130 0.000 1.038 524 Q CA -1.213 54.538 55.803 -0.086 0.000 0.777 524 Q CB 1.059 29.761 28.738 -0.060 0.000 1.487 524 Q HN -0.123 nan 8.270 nan 0.000 0.426 525 L N 1.208 122.301 121.223 -0.216 0.000 2.462 525 L HA 0.554 4.896 4.340 0.003 0.000 0.272 525 L C -0.291 176.488 176.870 -0.151 0.000 1.166 525 L CA -0.080 54.497 54.840 -0.438 0.000 0.880 525 L CB 0.484 42.113 42.059 -0.716 0.000 1.142 525 L HN 0.771 nan 8.230 nan 0.000 0.473 526 A N 5.454 128.303 122.820 0.049 0.000 2.486 526 A HA 0.823 5.145 4.320 0.003 0.000 0.300 526 A C -0.991 176.853 177.584 0.434 0.000 1.048 526 A CA -0.473 51.697 52.037 0.221 0.000 0.696 526 A CB 1.381 20.438 19.000 0.094 0.000 1.278 526 A HN 0.603 nan 8.150 nan 0.000 0.405 527 I N 1.822 122.586 120.570 0.322 0.000 2.436 527 I HA 0.454 4.626 4.170 0.003 0.000 0.289 527 I C -0.793 175.429 176.117 0.175 0.000 1.010 527 I CA -0.867 60.611 61.300 0.295 0.000 1.098 527 I CB 2.083 40.219 38.000 0.227 0.000 1.266 527 I HN 0.330 nan 8.210 nan 0.000 0.434 528 V N 4.980 124.959 119.914 0.108 0.000 2.417 528 V HA 0.590 4.712 4.120 0.003 0.000 0.291 528 V C 0.231 176.321 176.094 -0.006 0.000 1.024 528 V CA -0.344 61.965 62.300 0.015 0.000 0.861 528 V CB 1.817 33.571 31.823 -0.115 0.000 0.985 528 V HN 0.882 nan 8.190 nan 0.000 0.436 529 T N 1.384 115.965 114.554 0.045 0.000 2.907 529 T HA 0.574 4.926 4.350 0.003 0.000 0.290 529 T C -0.306 174.431 174.700 0.063 0.000 1.066 529 T CA -0.867 61.245 62.100 0.021 0.000 1.012 529 T CB 1.719 70.583 68.868 -0.007 0.000 1.184 529 T HN 0.771 nan 8.240 nan 0.000 0.522 530 Q N 1.100 120.917 119.800 0.029 0.000 2.394 530 Q HA -0.025 4.317 4.340 0.003 0.000 0.303 530 Q C -0.659 175.392 176.000 0.085 0.000 1.117 530 Q CA -0.568 55.269 55.803 0.058 0.000 0.966 530 Q CB 0.624 29.351 28.738 -0.019 0.000 1.275 530 Q HN 0.793 nan 8.270 nan 0.000 0.429 531 W N 3.617 124.904 121.300 -0.022 0.000 2.338 531 W HA 0.420 5.082 4.660 0.004 0.000 0.307 531 W C -1.618 174.860 176.519 -0.068 0.000 1.167 531 W CA -1.124 56.203 57.345 -0.030 0.000 1.208 531 W CB 1.252 30.729 29.460 0.028 0.000 1.228 531 W HN 0.663 nan 8.180 nan 0.000 0.499 532 C N 5.793 124.457 119.300 -1.061 0.000 2.329 532 C HA 0.252 4.714 4.460 0.003 0.000 0.329 532 C C 0.354 174.941 174.990 -0.672 0.000 1.275 532 C CA -0.391 58.140 59.018 -0.812 0.000 1.726 532 C CB 0.986 28.207 27.740 -0.864 0.000 2.291 532 C HN 0.617 nan 8.230 nan 0.000 0.514 533 E N 1.060 121.283 120.200 0.039 0.000 2.313 533 E HA 0.617 4.969 4.350 0.003 0.000 0.272 533 E C 0.592 177.404 176.600 0.353 0.000 1.038 533 E CA 1.382 57.915 56.400 0.221 0.000 0.863 533 E CB 0.928 30.796 29.700 0.280 0.000 1.060 533 E HN 1.076 nan 8.360 nan 0.000 0.402 534 G N 1.536 110.488 108.800 0.254 0.000 2.297 534 G HA2 0.184 4.146 3.960 0.003 0.000 0.209 534 G HA3 0.184 4.146 3.960 0.003 0.000 0.209 534 G C -0.923 173.882 174.900 -0.158 0.000 1.267 534 G CA -0.318 44.837 45.100 0.091 0.000 1.127 534 G HN 1.160 nan 8.290 nan 0.000 0.498 535 S N -1.558 113.786 115.700 -0.593 0.000 2.625 535 S HA 0.843 5.314 4.470 0.003 0.000 0.271 535 S C -0.016 173.979 174.600 -1.008 0.000 1.161 535 S CA 0.463 58.153 58.200 -0.850 0.000 0.820 535 S CB 1.190 64.086 63.200 -0.506 0.000 1.137 535 S HN 2.443 nan 8.310 nan 0.000 0.470 536 S N 0.374 115.676 115.700 -0.664 0.000 2.600 536 S HA 0.313 4.785 4.470 0.003 0.000 0.265 536 S C 1.086 175.685 174.600 -0.002 0.000 1.325 536 S CA -0.591 57.405 58.200 -0.340 0.000 1.002 536 S CB 0.317 63.443 63.200 -0.123 0.000 0.921 536 S HN 0.978 nan 8.310 nan 0.000 0.554 537 L N 1.528 122.761 121.223 0.015 0.000 2.042 537 L HA -0.056 4.285 4.340 0.003 0.000 0.210 537 L C 2.169 179.110 176.870 0.119 0.000 1.076 537 L CA 2.029 56.917 54.840 0.080 0.000 0.749 537 L CB -1.507 40.572 42.059 0.033 0.000 0.893 537 L HN 0.915 nan 8.230 nan 0.000 0.432 538 Y N -0.617 119.718 120.300 0.058 0.000 2.114 538 Y HA -0.376 4.176 4.550 0.003 0.000 0.282 538 Y C 2.803 178.751 175.900 0.080 0.000 1.165 538 Y CA 2.300 60.486 58.100 0.142 0.000 1.148 538 Y CB -0.481 38.097 38.460 0.197 0.000 0.972 538 Y HN 0.519 nan 8.280 nan 0.000 0.504 539 H N -0.988 118.151 119.070 0.115 0.000 2.319 539 H HA -0.193 4.365 4.556 0.003 0.000 0.299 539 H C 2.292 177.507 175.328 -0.188 0.000 1.092 539 H CA 2.499 58.525 56.048 -0.037 0.000 1.302 539 H CB -0.430 29.289 29.762 -0.072 0.000 1.373 539 H HN 0.430 nan 8.280 nan 0.000 0.497 540 H N -0.425 118.602 119.070 -0.073 0.000 2.353 540 H HA -0.094 4.464 4.556 0.003 0.000 0.300 540 H C 2.403 177.574 175.328 -0.260 0.000 1.090 540 H CA 1.693 57.663 56.048 -0.131 0.000 1.327 540 H CB 0.077 29.868 29.762 0.048 0.000 1.383 540 H HN 0.368 nan 8.280 nan 0.000 0.508 541 L N -0.456 120.613 121.223 -0.257 0.000 2.202 541 L HA -0.079 4.263 4.340 0.003 0.000 0.205 541 L C 1.778 178.340 176.870 -0.514 0.000 1.083 541 L CA 0.796 55.357 54.840 -0.466 0.000 0.790 541 L CB -0.079 41.533 42.059 -0.746 0.000 0.942 541 L HN 0.315 nan 8.230 nan 0.000 0.452 542 H N -1.874 117.011 119.070 -0.308 0.000 2.827 542 H HA 0.308 4.866 4.556 0.003 0.000 0.269 542 H C 1.671 176.791 175.328 -0.347 0.000 1.031 542 H CA 0.298 56.129 56.048 -0.361 0.000 1.202 542 H CB 1.332 30.746 29.762 -0.580 0.000 1.511 542 H HN 0.289 nan 8.280 nan 0.000 0.517 543 I N 0.236 120.613 120.570 -0.323 0.000 3.570 543 I HA 0.013 4.185 4.170 0.003 0.000 0.270 543 I C 1.737 177.657 176.117 -0.328 0.000 1.162 543 I CA 0.393 61.503 61.300 -0.316 0.000 1.413 543 I CB 0.545 38.313 38.000 -0.386 0.000 1.437 543 I HN -0.019 nan 8.210 nan 0.000 0.457 544 I N -1.906 118.405 120.570 -0.432 0.000 4.018 544 I HA 0.294 4.466 4.170 0.003 0.000 0.337 544 I C -0.201 175.779 176.117 -0.228 0.000 1.327 544 I CA -0.068 61.045 61.300 -0.311 0.000 1.100 544 I CB 0.022 37.821 38.000 -0.335 0.000 1.025 544 I HN 0.095 nan 8.210 nan 0.000 0.396 545 E N 2.155 122.219 120.200 -0.227 0.000 2.210 545 E HA -0.163 4.188 4.350 0.003 0.000 0.201 545 E C -0.506 175.976 176.600 -0.196 0.000 1.339 545 E CA 0.599 56.890 56.400 -0.182 0.000 0.699 545 E CB -1.635 27.985 29.700 -0.134 0.000 1.126 545 E HN 0.564 nan 8.360 nan 0.000 0.355 546 T N 1.486 115.895 114.554 -0.240 0.000 2.853 546 T HA 0.130 4.482 4.350 0.003 0.000 0.298 546 T C 0.454 174.866 174.700 -0.481 0.000 0.978 546 T CA -0.053 61.816 62.100 -0.385 0.000 1.152 546 T CB 0.570 69.141 68.868 -0.496 0.000 0.914 546 T HN 0.038 nan 8.240 nan 0.000 0.539 547 K N 3.535 123.705 120.400 -0.383 0.000 2.257 547 K HA 0.378 4.700 4.320 0.003 0.000 0.270 547 K C -0.564 175.871 176.600 -0.274 0.000 1.098 547 K CA -0.158 55.978 56.287 -0.252 0.000 0.943 547 K CB -0.108 32.307 32.500 -0.142 0.000 1.316 547 K HN 0.443 nan 8.250 nan 0.000 0.447 548 F N 1.829 121.739 119.950 -0.067 0.000 2.389 548 F HA 0.150 4.679 4.527 0.003 0.000 0.337 548 F C 1.334 177.098 175.800 -0.059 0.000 1.112 548 F CA -0.603 57.354 58.000 -0.071 0.000 1.192 548 F CB 0.741 39.685 39.000 -0.093 0.000 1.185 548 F HN 0.323 nan 8.300 nan 0.000 0.552 549 E N 2.048 122.340 120.200 0.155 0.000 2.404 549 E HA -0.056 4.296 4.350 0.003 0.000 0.261 549 E C 0.930 177.565 176.600 0.058 0.000 1.074 549 E CA -0.227 56.216 56.400 0.072 0.000 0.917 549 E CB 0.472 30.198 29.700 0.045 0.000 0.965 549 E HN 0.660 nan 8.360 nan 0.000 0.433 550 M N 2.123 121.737 119.600 0.023 0.000 2.108 550 M HA -0.162 4.320 4.480 0.003 0.000 0.261 550 M C 1.891 178.184 176.300 -0.012 0.000 1.066 550 M CA 1.408 56.710 55.300 0.003 0.000 1.107 550 M CB -0.479 32.119 32.600 -0.004 0.000 1.356 550 M HN 0.716 nan 8.290 nan 0.000 0.406 551 I N -0.579 119.986 120.570 -0.008 0.000 2.264 551 I HA -0.356 3.816 4.170 0.003 0.000 0.248 551 I C 2.163 178.256 176.117 -0.040 0.000 1.111 551 I CA 1.780 63.069 61.300 -0.018 0.000 1.382 551 I CB -0.263 37.731 38.000 -0.010 0.000 1.060 551 I HN 0.367 nan 8.210 nan 0.000 0.418 552 K N 0.684 121.057 120.400 -0.046 0.000 2.167 552 K HA -0.083 4.239 4.320 0.003 0.000 0.203 552 K C 2.020 178.494 176.600 -0.211 0.000 1.052 552 K CA 1.002 57.219 56.287 -0.118 0.000 0.956 552 K CB -0.073 32.373 32.500 -0.091 0.000 0.735 552 K HN 0.343 nan 8.250 nan 0.000 0.451 553 L N 0.689 121.822 121.223 -0.150 0.000 2.046 553 L HA -0.171 4.171 4.340 0.003 0.000 0.208 553 L C 2.240 179.038 176.870 -0.120 0.000 1.077 553 L CA 1.216 55.959 54.840 -0.162 0.000 0.747 553 L CB -0.363 41.654 42.059 -0.070 0.000 0.896 553 L HN 0.220 nan 8.230 nan 0.000 0.432 554 I N -0.394 120.132 120.570 -0.073 0.000 2.315 554 I HA -0.265 3.907 4.170 0.003 0.000 0.248 554 I C 2.167 178.261 176.117 -0.038 0.000 1.117 554 I CA 1.141 62.418 61.300 -0.038 0.000 1.404 554 I CB -0.311 37.678 38.000 -0.018 0.000 1.071 554 I HN 0.250 nan 8.210 nan 0.000 0.419 555 D N 1.372 121.731 120.400 -0.068 0.000 2.117 555 D HA -0.154 4.488 4.640 0.003 0.000 0.197 555 D C 2.136 178.391 176.300 -0.076 0.000 0.987 555 D CA 1.429 55.390 54.000 -0.065 0.000 0.829 555 D CB -0.011 40.739 40.800 -0.084 0.000 0.961 555 D HN 0.267 nan 8.370 nan 0.000 0.460 556 I N 0.550 121.035 120.570 -0.141 0.000 2.142 556 I HA -0.273 3.899 4.170 0.003 0.000 0.240 556 I C 2.549 178.641 176.117 -0.042 0.000 1.078 556 I CA 1.177 62.391 61.300 -0.143 0.000 1.343 556 I CB -0.428 37.408 38.000 -0.273 0.000 1.046 556 I HN 0.019 nan 8.210 nan 0.000 0.405 557 A N 0.674 123.478 122.820 -0.026 0.000 1.903 557 A HA -0.302 4.019 4.320 0.003 0.000 0.219 557 A C 2.477 180.186 177.584 0.208 0.000 1.191 557 A CA 2.139 54.226 52.037 0.083 0.000 0.638 557 A CB -0.786 18.243 19.000 0.049 0.000 0.823 557 A HN 0.358 nan 8.150 nan 0.000 0.451 558 R N -0.618 119.947 120.500 0.109 0.000 2.073 558 R HA -0.176 4.166 4.340 0.003 0.000 0.234 558 R C 2.438 178.776 176.300 0.064 0.000 1.134 558 R CA 1.934 58.090 56.100 0.092 0.000 0.952 558 R CB -0.352 29.976 30.300 0.046 0.000 0.850 558 R HN 0.744 nan 8.270 nan 0.000 0.433 559 Q N -0.891 118.934 119.800 0.041 0.000 2.170 559 Q HA -0.108 4.234 4.340 0.003 0.000 0.203 559 Q C 1.938 177.955 176.000 0.030 0.000 0.976 559 Q CA 1.935 57.757 55.803 0.031 0.000 0.858 559 Q CB 0.029 28.775 28.738 0.013 0.000 0.907 559 Q HN 0.388 nan 8.270 nan 0.000 0.433 560 T N 0.924 115.520 114.554 0.070 0.000 2.708 560 T HA -0.149 4.202 4.350 0.003 0.000 0.266 560 T C 1.962 176.625 174.700 -0.060 0.000 1.037 560 T CA 1.276 63.429 62.100 0.089 0.000 1.146 560 T CB -0.307 68.717 68.868 0.260 0.000 0.865 560 T HN 0.398 nan 8.240 nan 0.000 0.435 561 A N 1.318 124.117 122.820 -0.034 0.000 1.972 561 A HA -0.146 4.176 4.320 0.003 0.000 0.219 561 A C 2.381 179.770 177.584 -0.324 0.000 1.169 561 A CA 1.176 53.007 52.037 -0.343 0.000 0.635 561 A CB -0.546 18.383 19.000 -0.119 0.000 0.810 561 A HN 0.279 nan 8.150 nan 0.000 0.446 562 Q N -0.453 119.258 119.800 -0.149 0.000 2.030 562 Q HA -0.157 4.184 4.340 0.003 0.000 0.204 562 Q C 2.265 178.102 176.000 -0.271 0.000 0.986 562 Q CA 1.924 57.654 55.803 -0.122 0.000 0.843 562 Q CB -1.089 27.670 28.738 0.035 0.000 0.904 562 Q HN 0.632 nan 8.270 nan 0.000 0.420 563 G N 0.117 108.771 108.800 -0.243 0.000 2.402 563 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 563 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 563 G C 1.393 176.093 174.900 -0.333 0.000 1.162 563 G CA 0.831 45.771 45.100 -0.267 0.000 0.777 563 G HN 0.189 nan 8.290 nan 0.000 0.539 564 M N 0.849 120.107 119.600 -0.570 0.000 2.099 564 M HA 0.006 4.487 4.480 0.003 0.000 0.262 564 M C 2.039 177.774 176.300 -0.942 0.000 1.067 564 M CA 1.224 55.941 55.300 -0.971 0.000 1.124 564 M CB -1.103 30.334 32.600 -1.939 0.000 1.353 564 M HN 0.238 nan 8.290 nan 0.000 0.410 565 D N -0.611 119.356 120.400 -0.721 0.000 2.123 565 D HA -0.227 4.415 4.640 0.003 0.000 0.196 565 D C 2.004 178.147 176.300 -0.262 0.000 0.992 565 D CA 1.228 55.007 54.000 -0.369 0.000 0.833 565 D CB -0.185 40.501 40.800 -0.191 0.000 0.954 565 D HN 0.357 nan 8.370 nan 0.000 0.455 566 Y N 0.701 120.767 120.300 -0.391 0.000 2.128 566 Y HA -0.135 4.417 4.550 0.003 0.000 0.284 566 Y C 2.071 177.833 175.900 -0.229 0.000 1.154 566 Y CA 1.564 59.458 58.100 -0.344 0.000 1.149 566 Y CB -0.349 37.752 38.460 -0.600 0.000 0.976 566 Y HN 0.022 nan 8.280 nan 0.000 0.505 567 L N -0.916 120.205 121.223 -0.171 0.000 2.083 567 L HA -0.276 4.066 4.340 0.003 0.000 0.209 567 L C 2.349 179.185 176.870 -0.058 0.000 1.083 567 L CA 1.692 56.467 54.840 -0.110 0.000 0.752 567 L CB -0.657 41.397 42.059 -0.008 0.000 0.899 567 L HN 0.428 nan 8.230 nan 0.000 0.433 568 H N -1.115 117.767 119.070 -0.313 0.000 2.403 568 H HA -0.031 4.527 4.556 0.003 0.000 0.298 568 H C 2.325 177.403 175.328 -0.418 0.000 1.059 568 H CA 0.545 56.292 56.048 -0.501 0.000 1.363 568 H CB 0.255 29.559 29.762 -0.764 0.000 1.410 568 H HN 0.371 nan 8.280 nan 0.000 0.528 569 A N 1.672 124.364 122.820 -0.214 0.000 1.940 569 A HA -0.164 4.157 4.320 0.003 0.000 0.219 569 A C 1.822 179.297 177.584 -0.182 0.000 1.176 569 A CA 1.373 53.290 52.037 -0.200 0.000 0.631 569 A CB -0.080 18.782 19.000 -0.231 0.000 0.814 569 A HN 0.245 nan 8.150 nan 0.000 0.446 570 K N 0.054 120.313 120.400 -0.236 0.000 2.437 570 K HA 0.206 4.527 4.320 0.003 0.000 0.198 570 K C 0.218 176.782 176.600 -0.060 0.000 1.024 570 K CA 0.666 56.850 56.287 -0.171 0.000 1.148 570 K CB -0.166 32.190 32.500 -0.240 0.000 0.860 570 K HN 0.373 nan 8.250 nan 0.000 0.515 571 S N 0.570 116.276 115.700 0.011 0.000 3.635 571 S HA -0.158 4.314 4.470 0.003 0.000 0.328 571 S C 0.184 174.858 174.600 0.125 0.000 1.135 571 S CA 0.407 58.699 58.200 0.153 0.000 0.942 571 S CB -1.988 61.272 63.200 0.100 0.000 0.930 571 S HN 0.399 nan 8.310 nan 0.000 0.512 572 I N 1.361 121.988 120.570 0.095 0.000 2.336 572 I HA 0.446 4.618 4.170 0.003 0.000 0.292 572 I C 0.303 176.541 176.117 0.200 0.000 0.991 572 I CA -0.497 60.851 61.300 0.080 0.000 1.227 572 I CB 1.144 39.148 38.000 0.007 0.000 1.366 572 I HN 0.169 nan 8.210 nan 0.000 0.466 573 I N 5.692 126.356 120.570 0.157 0.000 2.321 573 I HA 0.152 4.323 4.170 0.003 0.000 0.291 573 I C 1.381 177.590 176.117 0.153 0.000 0.998 573 I CA -0.419 61.012 61.300 0.220 0.000 1.227 573 I CB 1.107 39.188 38.000 0.135 0.000 1.368 573 I HN 0.664 nan 8.210 nan 0.000 0.466 574 H N 7.007 126.176 119.070 0.166 0.000 2.290 574 H HA -0.107 4.450 4.556 0.003 0.000 0.298 574 H C 1.258 176.587 175.328 0.001 0.000 1.087 574 H CA 2.199 58.291 56.048 0.075 0.000 1.291 574 H CB 0.381 30.204 29.762 0.101 0.000 1.369 574 H HN 0.620 nan 8.280 nan 0.000 0.492 575 R N -1.112 119.520 120.500 0.221 0.000 3.749 575 R HA -0.185 4.157 4.340 0.003 0.000 0.476 575 R C -0.320 176.071 176.300 0.152 0.000 0.814 575 R CA 1.341 57.446 56.100 0.008 0.000 1.494 575 R CB -1.329 28.701 30.300 -0.450 0.000 2.164 575 R HN 0.353 nan 8.270 nan 0.000 0.473 576 D N 0.085 120.704 120.400 0.364 0.000 3.007 576 D HA 0.151 4.793 4.640 0.003 0.000 0.363 576 D C -1.052 175.278 176.300 0.051 0.000 1.474 576 D CA -0.375 53.771 54.000 0.242 0.000 0.767 576 D CB 0.329 41.233 40.800 0.173 0.000 1.227 576 D HN 0.027 nan 8.370 nan 0.000 0.471 577 L N 2.134 123.290 121.223 -0.112 0.000 2.453 577 L HA 0.369 4.711 4.340 0.003 0.000 0.272 577 L C -0.012 176.691 176.870 -0.278 0.000 1.182 577 L CA 0.841 55.473 54.840 -0.347 0.000 0.858 577 L CB 0.025 41.993 42.059 -0.152 0.000 1.120 577 L HN 0.246 nan 8.230 nan 0.000 0.474 578 K N 0.600 120.722 120.400 -0.463 0.000 2.711 578 K HA 0.305 4.627 4.320 0.003 0.000 0.294 578 K C 0.246 176.559 176.600 -0.478 0.000 1.037 578 K CA -0.153 55.520 56.287 -1.023 0.000 0.858 578 K CB 0.472 31.959 32.500 -1.688 0.000 1.521 578 K HN 0.266 nan 8.250 nan 0.000 0.386 579 S N -0.638 114.890 115.700 -0.285 0.000 2.447 579 S HA -0.157 4.315 4.470 0.003 0.000 0.233 579 S C 1.181 175.809 174.600 0.046 0.000 1.006 579 S CA 1.182 59.425 58.200 0.072 0.000 0.957 579 S CB -0.555 62.873 63.200 0.379 0.000 0.773 579 S HN 0.649 nan 8.310 nan 0.000 0.507 580 N N 1.478 120.120 118.700 -0.097 0.000 2.515 580 N HA 0.035 4.777 4.740 0.003 0.000 0.185 580 N C 0.307 175.775 175.510 -0.069 0.000 1.109 580 N CA 0.457 53.451 53.050 -0.092 0.000 0.903 580 N CB -0.102 38.220 38.487 -0.276 0.000 0.969 580 N HN 0.360 nan 8.380 nan 0.000 0.450 581 N N 0.209 118.884 118.700 -0.041 0.000 2.203 581 N HA 0.205 4.947 4.740 0.003 0.000 0.207 581 N C -0.635 174.972 175.510 0.162 0.000 1.130 581 N CA 0.036 53.179 53.050 0.156 0.000 0.861 581 N CB 1.026 39.598 38.487 0.142 0.000 1.005 581 N HN 0.204 nan 8.380 nan 0.000 0.507 582 I N 1.062 121.659 120.570 0.044 0.000 2.337 582 I HA 0.232 4.404 4.170 0.003 0.000 0.285 582 I C -0.584 175.547 176.117 0.025 0.000 1.041 582 I CA -0.689 60.649 61.300 0.063 0.000 1.199 582 I CB 0.531 38.547 38.000 0.026 0.000 1.370 582 I HN -0.172 nan 8.210 nan 0.000 0.470 583 F N 6.813 126.698 119.950 -0.107 0.000 2.385 583 F HA 0.484 5.013 4.527 0.002 0.000 0.336 583 F C -0.187 175.584 175.800 -0.049 0.000 1.100 583 F CA -0.467 57.424 58.000 -0.182 0.000 1.116 583 F CB 1.023 39.839 39.000 -0.306 0.000 1.166 583 F HN 0.217 nan 8.300 nan 0.000 0.511 584 L N 6.462 127.455 121.223 -0.383 0.000 2.360 584 L HA 0.207 4.549 4.340 0.003 0.000 0.265 584 L C -0.086 176.792 176.870 0.012 0.000 1.066 584 L CA -0.417 54.337 54.840 -0.143 0.000 0.929 584 L CB 0.101 42.037 42.059 -0.205 0.000 1.306 584 L HN 0.615 nan 8.230 nan 0.000 0.434 585 H N 5.663 124.809 119.070 0.125 0.000 3.026 585 H HA -0.032 4.526 4.556 0.003 0.000 0.289 585 H C 0.075 175.450 175.328 0.079 0.000 1.022 585 H CA -0.015 56.141 56.048 0.181 0.000 1.477 585 H CB 0.597 30.447 29.762 0.148 0.000 1.510 585 H HN 0.573 nan 8.280 nan 0.000 0.535 586 E N 4.019 124.265 120.200 0.076 0.000 2.539 586 E HA -0.264 4.088 4.350 0.003 0.000 0.253 586 E C -0.328 176.273 176.600 0.002 0.000 1.145 586 E CA 1.007 57.393 56.400 -0.023 0.000 0.738 586 E CB -1.153 28.443 29.700 -0.173 0.000 1.308 586 E HN 0.902 nan 8.360 nan 0.000 0.409 587 D N -1.355 119.064 120.400 0.031 0.000 2.737 587 D HA -0.239 4.402 4.640 0.003 0.000 0.233 587 D C 0.894 177.170 176.300 -0.040 0.000 1.155 587 D CA 1.541 55.539 54.000 -0.003 0.000 0.667 587 D CB -1.035 39.806 40.800 0.069 0.000 1.060 587 D HN 0.443 nan 8.370 nan 0.000 0.427 588 L N -1.650 119.545 121.223 -0.046 0.000 3.099 588 L HA 0.060 4.402 4.340 0.003 0.000 0.165 588 L C 0.811 177.651 176.870 -0.051 0.000 1.151 588 L CA 0.028 54.833 54.840 -0.059 0.000 0.878 588 L CB -0.259 41.767 42.059 -0.055 0.000 1.615 588 L HN -0.173 nan 8.230 nan 0.000 0.545 589 T N 1.982 116.533 114.554 -0.006 0.000 2.884 589 T HA 0.319 4.671 4.350 0.003 0.000 0.298 589 T C -0.115 174.629 174.700 0.073 0.000 0.998 589 T CA -0.194 61.926 62.100 0.034 0.000 1.124 589 T CB 1.999 70.912 68.868 0.075 0.000 0.931 589 T HN -0.156 nan 8.240 nan 0.000 0.531 590 V N 5.001 124.943 119.914 0.046 0.000 2.530 590 V HA 0.276 4.397 4.120 0.003 0.000 0.282 590 V C 0.212 176.373 176.094 0.112 0.000 1.048 590 V CA -0.360 61.980 62.300 0.066 0.000 0.997 590 V CB 0.721 32.562 31.823 0.029 0.000 0.987 590 V HN 0.678 nan 8.190 nan 0.000 0.477 591 K N 5.854 126.354 120.400 0.167 0.000 2.323 591 K HA 0.594 4.916 4.320 0.003 0.000 0.259 591 K C -0.835 175.900 176.600 0.224 0.000 0.947 591 K CA -0.448 55.940 56.287 0.168 0.000 0.819 591 K CB 2.515 35.107 32.500 0.152 0.000 1.109 591 K HN 0.468 nan 8.250 nan 0.000 0.429 592 I N 1.459 122.132 120.570 0.171 0.000 2.385 592 I HA 0.482 4.654 4.170 0.003 0.000 0.294 592 I C 0.761 177.010 176.117 0.218 0.000 0.988 592 I CA -0.131 61.292 61.300 0.204 0.000 1.265 592 I CB 1.773 39.843 38.000 0.117 0.000 1.388 592 I HN 0.738 nan 8.210 nan 0.000 0.480 593 G N 3.704 112.694 108.800 0.316 0.000 2.782 593 G HA2 0.255 4.217 3.960 0.003 0.000 0.304 593 G HA3 0.255 4.217 3.960 0.003 0.000 0.304 593 G C -1.961 173.045 174.900 0.177 0.000 1.315 593 G CA -0.254 44.872 45.100 0.044 0.000 0.791 593 G HN 0.424 nan 8.290 nan 0.000 0.519 594 D N -0.147 120.185 120.400 -0.115 0.000 2.462 594 D HA 0.397 5.039 4.640 0.003 0.000 0.249 594 D C -0.122 176.117 176.300 -0.103 0.000 1.117 594 D CA -0.691 53.306 54.000 -0.003 0.000 0.900 594 D CB 0.625 41.359 40.800 -0.110 0.000 1.039 594 D HN 0.077 nan 8.370 nan 0.000 0.516 595 F N 1.046 121.010 119.950 0.024 0.000 2.780 595 F HA 0.234 4.762 4.527 0.002 0.000 0.299 595 F C 1.977 177.785 175.800 0.014 0.000 1.146 595 F CA -0.065 57.940 58.000 0.009 0.000 1.428 595 F CB 0.166 39.178 39.000 0.021 0.000 1.115 595 F HN 0.301 nan 8.300 nan 0.000 0.583 596 G N 0.403 109.294 108.800 0.153 0.000 2.441 596 G HA2 0.290 4.252 3.960 0.003 0.000 0.243 596 G HA3 0.290 4.252 3.960 0.003 0.000 0.243 596 G C 0.387 175.341 174.900 0.090 0.000 1.281 596 G CA -0.323 44.839 45.100 0.103 0.000 0.854 596 G HN 0.329 nan 8.290 nan 0.000 0.560 597 L N 1.628 122.913 121.223 0.105 0.000 2.959 597 L HA 0.277 4.619 4.340 0.003 0.000 0.259 597 L C 1.947 178.940 176.870 0.206 0.000 1.185 597 L CA 0.033 54.947 54.840 0.124 0.000 0.998 597 L CB 0.680 42.792 42.059 0.087 0.000 1.337 597 L HN 0.626 nan 8.230 nan 0.000 0.555 598 A N -0.693 122.260 122.820 0.223 0.000 2.574 598 A HA 0.529 4.851 4.320 0.003 0.000 0.283 598 A C 0.296 178.119 177.584 0.399 0.000 1.270 598 A CA 0.079 52.329 52.037 0.356 0.000 0.945 598 A CB -0.068 19.053 19.000 0.202 0.000 1.127 598 A HN 0.203 nan 8.150 nan 0.000 0.522 616 S N 1.236 117.049 115.700 0.190 0.000 2.420 616 S HA 0.373 4.844 4.470 0.003 0.000 0.313 616 S C 1.323 176.154 174.600 0.385 0.000 1.079 616 S CA -0.278 58.107 58.200 0.309 0.000 1.104 616 S CB 0.818 64.242 63.200 0.373 0.000 0.969 616 S HN 0.742 nan 8.310 nan 0.000 0.471 617 I N 0.794 121.538 120.570 0.290 0.000 3.251 617 I HA 0.097 4.269 4.170 0.003 0.000 0.277 617 I C 1.296 177.550 176.117 0.229 0.000 1.268 617 I CA 0.713 62.149 61.300 0.227 0.000 1.449 617 I CB -0.311 37.774 38.000 0.141 0.000 1.083 617 I HN 0.468 nan 8.210 nan 0.000 0.464 618 L N -0.128 121.219 121.223 0.207 0.000 2.275 618 L HA -0.047 4.295 4.340 0.003 0.000 0.215 618 L C 1.752 178.547 176.870 -0.125 0.000 1.119 618 L CA 1.079 55.868 54.840 -0.085 0.000 0.790 618 L CB -0.428 41.271 42.059 -0.600 0.000 0.919 618 L HN 0.514 nan 8.230 nan 0.000 0.443 619 W N -0.867 120.557 121.300 0.206 0.000 3.239 619 W HA 0.263 4.924 4.660 0.003 0.000 0.348 619 W C 0.450 177.167 176.519 0.331 0.000 1.183 619 W CA -0.441 57.055 57.345 0.253 0.000 1.819 619 W CB 0.173 29.748 29.460 0.192 0.000 1.091 619 W HN 0.055 nan 8.180 nan 0.000 0.629 620 M N 0.979 120.816 119.600 0.394 0.000 2.108 620 M HA 0.360 4.842 4.480 0.003 0.000 0.354 620 M C 0.645 176.845 176.300 -0.166 0.000 1.229 620 M CA -0.212 55.199 55.300 0.184 0.000 1.081 620 M CB 1.196 33.872 32.600 0.126 0.000 1.606 620 M HN -0.217 nan 8.290 nan 0.000 0.467 621 A N 6.107 128.690 122.820 -0.395 0.000 2.531 621 A HA 0.181 4.503 4.320 0.003 0.000 0.236 621 A C -1.775 175.500 177.584 -0.514 0.000 1.062 621 A CA -1.022 50.479 52.037 -0.894 0.000 0.760 621 A CB -0.462 18.265 19.000 -0.455 0.000 0.995 621 A HN 0.640 nan 8.150 nan 0.000 0.501 622 P HA -0.232 nan 4.420 nan 0.000 0.218 622 P C 0.766 177.926 177.300 -0.233 0.000 1.154 622 P CA 2.054 64.976 63.100 -0.296 0.000 0.872 622 P CB 0.084 31.636 31.700 -0.247 0.000 0.790 623 E N -1.132 118.935 120.200 -0.221 0.000 2.274 623 E HA -0.069 4.283 4.350 0.003 0.000 0.194 623 E C 1.852 178.324 176.600 -0.213 0.000 0.996 623 E CA 0.604 56.893 56.400 -0.186 0.000 0.840 623 E CB -1.297 28.309 29.700 -0.158 0.000 0.772 623 E HN 0.107 nan 8.360 nan 0.000 0.491 624 V N 0.772 120.537 119.914 -0.249 0.000 2.488 624 V HA -0.102 4.020 4.120 0.003 0.000 0.246 624 V C 2.069 178.046 176.094 -0.195 0.000 1.046 624 V CA 1.081 63.200 62.300 -0.302 0.000 1.053 624 V CB -0.287 31.350 31.823 -0.310 0.000 0.679 624 V HN 0.248 nan 8.190 nan 0.000 0.458 625 I N -0.548 119.930 120.570 -0.153 0.000 2.493 625 I HA -0.192 3.979 4.170 0.003 0.000 0.254 625 I C 2.657 178.718 176.117 -0.093 0.000 1.160 625 I CA 1.140 62.380 61.300 -0.100 0.000 1.445 625 I CB -0.265 37.672 38.000 -0.106 0.000 1.086 625 I HN 0.253 nan 8.210 nan 0.000 0.433 626 R N 0.836 121.264 120.500 -0.119 0.000 2.126 626 R HA -0.065 4.277 4.340 0.003 0.000 0.224 626 R C 0.774 177.036 176.300 -0.063 0.000 1.128 626 R CA 1.431 57.473 56.100 -0.096 0.000 0.895 626 R CB -0.202 30.032 30.300 -0.111 0.000 0.817 626 R HN 0.284 nan 8.270 nan 0.000 0.435 627 M N -1.713 117.847 119.600 -0.068 0.000 2.745 627 M HA 0.450 4.931 4.480 0.003 0.000 0.290 627 M C -0.757 175.495 176.300 -0.079 0.000 1.262 627 M CA -0.882 54.359 55.300 -0.098 0.000 0.795 627 M CB 2.406 34.929 32.600 -0.129 0.000 1.758 627 M HN -0.053 nan 8.290 nan 0.000 0.461 632 P HA 0.214 nan 4.420 nan 0.000 0.261 632 P C -0.557 176.574 177.300 -0.282 0.000 1.268 632 P CA 0.235 63.192 63.100 -0.239 0.000 0.833 632 P CB 0.025 31.530 31.700 -0.326 0.000 1.231 633 Y N 1.489 121.769 120.300 -0.034 0.000 2.319 633 Y HA 0.345 4.897 4.550 0.003 0.000 0.328 633 Y C 1.478 177.340 175.900 -0.064 0.000 1.133 633 Y CA 0.198 58.286 58.100 -0.019 0.000 1.265 633 Y CB 0.890 39.349 38.460 -0.001 0.000 1.218 633 Y HN 0.006 nan 8.280 nan 0.000 0.508 634 S N 1.375 117.134 115.700 0.099 0.000 2.705 634 S HA 0.433 4.905 4.470 0.003 0.000 0.280 634 S C 0.236 174.866 174.600 0.051 0.000 1.174 634 S CA -0.979 57.183 58.200 -0.064 0.000 0.823 634 S CB 0.308 63.449 63.200 -0.098 0.000 1.162 634 S HN 0.572 nan 8.310 nan 0.000 0.487 635 F N 0.866 120.786 119.950 -0.051 0.000 2.202 635 F HA -0.158 4.370 4.527 0.003 0.000 0.301 635 F C 2.714 178.606 175.800 0.154 0.000 1.082 635 F CA 1.173 59.127 58.000 -0.077 0.000 1.313 635 F CB -0.233 38.666 39.000 -0.168 0.000 1.024 635 F HN 0.520 nan 8.300 nan 0.000 0.495 636 Q N 0.253 120.204 119.800 0.253 0.000 2.172 636 Q HA -0.135 4.206 4.340 0.003 0.000 0.200 636 Q C 2.356 178.484 176.000 0.213 0.000 0.964 636 Q CA 1.680 57.592 55.803 0.182 0.000 0.855 636 Q CB -0.291 28.508 28.738 0.102 0.000 0.918 636 Q HN 0.390 nan 8.270 nan 0.000 0.444 637 S N 0.150 115.978 115.700 0.215 0.000 2.383 637 S HA -0.147 4.324 4.470 0.003 0.000 0.227 637 S C 1.305 176.127 174.600 0.370 0.000 1.026 637 S CA 1.135 59.479 58.200 0.241 0.000 0.981 637 S CB -0.222 63.082 63.200 0.173 0.000 0.818 637 S HN 0.203 nan 8.310 nan 0.000 0.472 638 D N 1.765 122.424 120.400 0.431 0.000 2.123 638 D HA -0.053 4.589 4.640 0.003 0.000 0.196 638 D C 2.097 178.713 176.300 0.526 0.000 0.992 638 D CA 1.056 55.367 54.000 0.519 0.000 0.833 638 D CB -0.598 40.621 40.800 0.699 0.000 0.954 638 D HN 0.321 nan 8.370 nan 0.000 0.455 639 V N 0.423 120.558 119.914 0.369 0.000 2.287 639 V HA -0.282 3.840 4.120 0.003 0.000 0.248 639 V C 2.169 178.434 176.094 0.284 0.000 1.053 639 V CA 1.563 63.928 62.300 0.109 0.000 1.027 639 V CB -0.713 31.019 31.823 -0.151 0.000 0.646 639 V HN 0.227 nan 8.190 nan 0.000 0.447 640 Y N 1.332 121.742 120.300 0.184 0.000 2.097 640 Y HA -0.294 4.257 4.550 0.003 0.000 0.282 640 Y C 2.445 178.487 175.900 0.237 0.000 1.152 640 Y CA 1.985 60.187 58.100 0.171 0.000 1.136 640 Y CB -0.544 37.993 38.460 0.129 0.000 0.975 640 Y HN 0.159 nan 8.280 nan 0.000 0.498 641 A N 0.079 123.221 122.820 0.536 0.000 1.917 641 A HA -0.292 4.030 4.320 0.003 0.000 0.219 641 A C 2.179 180.021 177.584 0.430 0.000 1.182 641 A CA 1.883 54.231 52.037 0.518 0.000 0.633 641 A CB -1.650 17.642 19.000 0.487 0.000 0.819 641 A HN 0.688 nan 8.150 nan 0.000 0.448 642 F N 1.081 121.199 119.950 0.279 0.000 2.095 642 F HA -0.066 4.463 4.527 0.003 0.000 0.298 642 F C 2.358 178.243 175.800 0.142 0.000 1.104 642 F CA 1.584 59.733 58.000 0.249 0.000 1.232 642 F CB -0.779 38.448 39.000 0.379 0.000 0.987 642 F HN 0.214 nan 8.300 nan 0.000 0.475 643 G N 1.196 110.059 108.800 0.105 0.000 2.476 643 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 643 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 643 G C 1.675 176.478 174.900 -0.162 0.000 1.164 643 G CA 1.223 46.267 45.100 -0.094 0.000 0.768 643 G HN 0.385 nan 8.290 nan 0.000 0.560 644 I N 0.856 121.324 120.570 -0.170 0.000 2.226 644 I HA -0.123 4.049 4.170 0.003 0.000 0.245 644 I C 2.958 179.097 176.117 0.038 0.000 1.100 644 I CA 0.746 61.952 61.300 -0.156 0.000 1.374 644 I CB -1.207 36.643 38.000 -0.250 0.000 1.057 644 I HN 0.045 nan 8.210 nan 0.000 0.413 645 V N 1.180 121.166 119.914 0.120 0.000 2.332 645 V HA -0.262 3.860 4.120 0.003 0.000 0.248 645 V C 2.641 178.687 176.094 -0.079 0.000 1.055 645 V CA 1.484 63.839 62.300 0.091 0.000 1.038 645 V CB -0.529 31.291 31.823 -0.005 0.000 0.651 645 V HN 0.339 nan 8.190 nan 0.000 0.450 646 L N -1.438 119.641 121.223 -0.241 0.000 2.046 646 L HA -0.228 4.114 4.340 0.003 0.000 0.208 646 L C 2.456 179.288 176.870 -0.064 0.000 1.077 646 L CA 2.087 56.804 54.840 -0.206 0.000 0.747 646 L CB -0.694 41.228 42.059 -0.229 0.000 0.896 646 L HN 0.407 nan 8.230 nan 0.000 0.432 647 Y N 1.199 121.412 120.300 -0.145 0.000 2.097 647 Y HA -0.327 4.225 4.550 0.003 0.000 0.282 647 Y C 2.524 178.379 175.900 -0.075 0.000 1.152 647 Y CA 1.998 60.024 58.100 -0.123 0.000 1.136 647 Y CB -0.170 38.183 38.460 -0.179 0.000 0.975 647 Y HN 0.166 nan 8.280 nan 0.000 0.498 648 E N 0.160 120.431 120.200 0.118 0.000 2.065 648 E HA -0.287 4.064 4.350 0.003 0.000 0.201 648 E C 2.221 178.821 176.600 0.000 0.000 1.016 648 E CA 2.012 58.486 56.400 0.124 0.000 0.818 648 E CB -0.484 29.393 29.700 0.295 0.000 0.749 648 E HN 0.507 nan 8.360 nan 0.000 0.453 649 L N -0.199 121.009 121.223 -0.024 0.000 2.012 649 L HA -0.230 4.111 4.340 0.003 0.000 0.210 649 L C 2.450 179.273 176.870 -0.079 0.000 1.073 649 L CA 0.918 55.726 54.840 -0.053 0.000 0.748 649 L CB -0.261 41.749 42.059 -0.082 0.000 0.891 649 L HN 0.224 nan 8.230 nan 0.000 0.431 650 M N -0.986 118.539 119.600 -0.126 0.000 2.419 650 M HA -0.065 4.417 4.480 0.003 0.000 0.264 650 M C 2.130 178.309 176.300 -0.201 0.000 1.082 650 M CA 1.630 56.843 55.300 -0.146 0.000 1.119 650 M CB -0.795 31.720 32.600 -0.142 0.000 1.398 650 M HN 0.410 nan 8.290 nan 0.000 0.453 651 T N -5.286 109.088 114.554 -0.300 0.000 2.971 651 T HA 0.440 4.792 4.350 0.003 0.000 0.252 651 T C 1.562 176.151 174.700 -0.184 0.000 1.022 651 T CA 0.608 62.514 62.100 -0.323 0.000 0.980 651 T CB 0.149 68.634 68.868 -0.638 0.000 1.044 651 T HN 0.441 nan 8.240 nan 0.000 0.501 652 G N 1.846 110.575 108.800 -0.119 0.000 2.179 652 G HA2 -0.229 3.733 3.960 0.003 0.000 0.260 652 G HA3 -0.229 3.733 3.960 0.003 0.000 0.260 652 G C -0.151 174.780 174.900 0.052 0.000 0.977 652 G CA 0.494 45.570 45.100 -0.040 0.000 0.641 652 G HN 1.043 nan 8.290 nan 0.000 0.533 653 Q N -0.953 118.879 119.800 0.055 0.000 2.553 653 Q HA 0.791 5.133 4.340 0.003 0.000 0.293 653 Q C -0.304 175.729 176.000 0.054 0.000 1.038 653 Q CA -1.317 54.547 55.803 0.101 0.000 0.777 653 Q CB 1.381 30.128 28.738 0.016 0.000 1.487 653 Q HN 0.227 nan 8.270 nan 0.000 0.426 654 L N 1.734 122.878 121.223 -0.132 0.000 2.436 654 L HA 0.405 4.747 4.340 0.003 0.000 0.265 654 L C -1.934 174.865 176.870 -0.120 0.000 1.168 654 L CA -1.895 52.821 54.840 -0.208 0.000 0.815 654 L CB 0.291 42.160 42.059 -0.316 0.000 1.109 654 L HN 0.524 nan 8.230 nan 0.000 0.462 655 P HA 0.067 nan 4.420 nan 0.000 0.275 655 P C -1.126 175.760 177.300 -0.689 0.000 1.228 655 P CA -0.073 62.537 63.100 -0.817 0.000 0.786 655 P CB 0.380 31.135 31.700 -1.576 0.000 0.927 656 Y N -0.709 119.532 120.300 -0.099 0.000 3.689 656 Y HA -0.226 4.326 4.550 0.003 0.000 0.221 656 Y C 1.538 177.420 175.900 -0.030 0.000 1.247 656 Y CA 0.685 58.749 58.100 -0.059 0.000 1.671 656 Y CB -3.397 35.020 38.460 -0.072 0.000 1.521 656 Y HN 0.458 nan 8.280 nan 0.000 0.632 657 S N -0.230 115.501 115.700 0.053 0.000 2.515 657 S HA -0.109 4.363 4.470 0.003 0.000 0.231 657 S C 1.466 176.096 174.600 0.051 0.000 0.987 657 S CA 0.765 58.986 58.200 0.036 0.000 0.936 657 S CB -0.171 63.033 63.200 0.008 0.000 0.766 657 S HN 0.671 nan 8.310 nan 0.000 0.528 658 N N 1.135 119.875 118.700 0.067 0.000 2.280 658 N HA 0.183 4.925 4.740 0.003 0.000 0.192 658 N C -0.090 175.455 175.510 0.059 0.000 1.109 658 N CA -0.201 52.883 53.050 0.056 0.000 0.855 658 N CB -0.284 38.234 38.487 0.053 0.000 0.974 658 N HN 0.468 nan 8.380 nan 0.000 0.482 659 I N 1.489 122.105 120.570 0.076 0.000 2.404 659 I HA 0.195 4.367 4.170 0.003 0.000 0.293 659 I C 0.307 176.459 176.117 0.058 0.000 0.992 659 I CA -0.826 60.511 61.300 0.062 0.000 1.149 659 I CB 1.740 39.774 38.000 0.057 0.000 1.315 659 I HN -0.012 nan 8.210 nan 0.000 0.446 660 N N 3.196 121.922 118.700 0.045 0.000 2.184 660 N HA 0.030 4.772 4.740 0.003 0.000 0.206 660 N C -0.123 175.411 175.510 0.040 0.000 1.151 660 N CA -0.191 52.885 53.050 0.043 0.000 0.878 660 N CB 0.248 38.757 38.487 0.036 0.000 1.014 660 N HN 0.431 nan 8.380 nan 0.000 0.512 661 N N 1.113 119.835 118.700 0.037 0.000 2.444 661 N HA 0.192 4.934 4.740 0.003 0.000 0.262 661 N C 0.221 175.753 175.510 0.036 0.000 0.974 661 N CA -0.217 52.853 53.050 0.033 0.000 0.933 661 N CB 1.416 39.919 38.487 0.027 0.000 1.137 661 N HN 0.153 nan 8.380 nan 0.000 0.498 662 R N 2.511 123.035 120.500 0.041 0.000 2.075 662 R HA -0.057 4.285 4.340 0.003 0.000 0.232 662 R C 0.362 176.687 176.300 0.043 0.000 1.126 662 R CA 1.290 57.418 56.100 0.048 0.000 0.963 662 R CB 0.248 30.582 30.300 0.057 0.000 0.858 662 R HN 0.567 nan 8.270 nan 0.000 0.435 663 D N -0.137 120.287 120.400 0.040 0.000 2.264 663 D HA -0.131 4.511 4.640 0.003 0.000 0.208 663 D C 1.716 178.058 176.300 0.070 0.000 0.966 663 D CA 0.921 54.948 54.000 0.045 0.000 0.864 663 D CB 0.128 40.942 40.800 0.023 0.000 0.933 663 D HN 0.152 nan 8.370 nan 0.000 0.499 664 Q N 0.203 120.040 119.800 0.061 0.000 2.212 664 Q HA 0.087 4.429 4.340 0.003 0.000 0.199 664 Q C 2.161 178.203 176.000 0.070 0.000 0.950 664 Q CA 0.429 56.292 55.803 0.100 0.000 0.863 664 Q CB -0.011 28.767 28.738 0.067 0.000 0.944 664 Q HN 0.300 nan 8.270 nan 0.000 0.465 665 I N -0.311 120.252 120.570 -0.011 0.000 2.142 665 I HA -0.297 3.875 4.170 0.003 0.000 0.240 665 I C 1.988 178.044 176.117 -0.100 0.000 1.078 665 I CA 1.069 62.292 61.300 -0.130 0.000 1.343 665 I CB -0.389 37.537 38.000 -0.123 0.000 1.046 665 I HN 0.189 nan 8.210 nan 0.000 0.405 666 I N 0.368 120.931 120.570 -0.012 0.000 2.087 666 I HA -0.393 3.779 4.170 0.003 0.000 0.240 666 I C 2.596 178.719 176.117 0.010 0.000 1.054 666 I CA 1.950 63.255 61.300 0.008 0.000 1.311 666 I CB -0.484 37.545 38.000 0.049 0.000 1.024 666 I HN 0.190 nan 8.210 nan 0.000 0.402 667 F N 1.250 121.153 119.950 -0.078 0.000 2.069 667 F HA -0.271 4.257 4.527 0.003 0.000 0.298 667 F C 2.485 178.203 175.800 -0.136 0.000 1.113 667 F CA 1.886 59.835 58.000 -0.085 0.000 1.214 667 F CB -0.342 38.635 39.000 -0.039 0.000 0.978 667 F HN -0.062 nan 8.300 nan 0.000 0.474 668 M N -0.877 118.570 119.600 -0.256 0.000 2.254 668 M HA -0.137 4.345 4.480 0.003 0.000 0.265 668 M C 2.004 178.078 176.300 -0.377 0.000 1.066 668 M CA 1.070 56.155 55.300 -0.357 0.000 1.123 668 M CB -0.355 32.191 32.600 -0.090 0.000 1.388 668 M HN 0.051 nan 8.290 nan 0.000 0.425 669 V N 0.126 119.854 119.914 -0.311 0.000 2.307 669 V HA -0.155 3.966 4.120 0.003 0.000 0.245 669 V C 2.581 178.508 176.094 -0.279 0.000 1.045 669 V CA 2.153 64.299 62.300 -0.256 0.000 1.024 669 V CB -1.579 30.126 31.823 -0.196 0.000 0.651 669 V HN 0.603 nan 8.190 nan 0.000 0.449 670 G N -0.340 108.280 108.800 -0.301 0.000 2.475 670 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 670 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 670 G C 1.693 176.349 174.900 -0.406 0.000 1.125 670 G CA 0.586 45.503 45.100 -0.305 0.000 0.755 670 G HN 0.428 nan 8.290 nan 0.000 0.565 671 R N -0.522 119.591 120.500 -0.644 0.000 2.334 671 R HA 0.207 4.549 4.340 0.003 0.000 0.212 671 R C 1.793 177.675 176.300 -0.696 0.000 0.897 671 R CA 0.587 56.181 56.100 -0.842 0.000 1.056 671 R CB 0.427 29.796 30.300 -1.552 0.000 1.046 671 R HN 0.410 nan 8.270 nan 0.000 0.513 672 G N 0.562 109.091 108.800 -0.452 0.000 2.176 672 G HA2 -0.328 3.634 3.960 0.003 0.000 0.253 672 G HA3 -0.328 3.634 3.960 0.003 0.000 0.253 672 G C 0.682 175.554 174.900 -0.047 0.000 0.979 672 G CA 0.208 45.189 45.100 -0.197 0.000 0.641 672 G HN 0.472 nan 8.290 nan 0.000 0.530 673 Y N -0.947 119.257 120.300 -0.161 0.000 2.333 673 Y HA 0.214 4.766 4.550 0.003 0.000 0.290 673 Y C 1.503 177.341 175.900 -0.103 0.000 1.144 673 Y CA 0.764 58.787 58.100 -0.128 0.000 1.228 673 Y CB 0.154 38.519 38.460 -0.158 0.000 0.985 673 Y HN 0.367 nan 8.280 nan 0.000 0.542 674 L N -0.442 120.783 121.223 0.004 0.000 2.408 674 L HA 0.524 4.866 4.340 0.003 0.000 0.268 674 L C -0.584 176.274 176.870 -0.021 0.000 0.986 674 L CA -0.502 54.308 54.840 -0.050 0.000 0.820 674 L CB 2.180 44.118 42.059 -0.202 0.000 1.303 674 L HN -0.175 nan 8.230 nan 0.000 0.411 675 S N 4.386 120.136 115.700 0.083 0.000 2.564 675 S HA 0.865 5.336 4.470 0.003 0.000 0.274 675 S C -2.890 171.834 174.600 0.208 0.000 1.124 675 S CA -1.158 57.128 58.200 0.143 0.000 0.869 675 S CB 1.806 65.052 63.200 0.078 0.000 1.105 675 S HN 0.520 nan 8.310 nan 0.000 0.472 676 P HA 0.221 nan 4.420 nan 0.000 0.269 676 P C -1.232 176.013 177.300 -0.092 0.000 1.209 676 P CA -0.080 62.846 63.100 -0.290 0.000 0.776 676 P CB 0.243 31.474 31.700 -0.781 0.000 0.876 677 D N 2.269 122.667 120.400 -0.002 0.000 2.374 677 D HA 0.053 4.695 4.640 0.003 0.000 0.240 677 D C 0.803 177.232 176.300 0.215 0.000 1.229 677 D CA 0.119 54.190 54.000 0.118 0.000 0.895 677 D CB -0.016 40.856 40.800 0.119 0.000 1.046 677 D HN 0.238 nan 8.370 nan 0.000 0.498 678 L N 2.619 123.927 121.223 0.142 0.000 2.478 678 L HA -0.064 4.278 4.340 0.003 0.000 0.223 678 L C 2.169 179.080 176.870 0.067 0.000 1.140 678 L CA 0.545 55.466 54.840 0.135 0.000 0.842 678 L CB -0.274 41.835 42.059 0.083 0.000 0.953 678 L HN 0.393 nan 8.230 nan 0.000 0.452 679 S N -0.837 114.895 115.700 0.054 0.000 2.555 679 S HA -0.084 4.388 4.470 0.003 0.000 0.230 679 S C 1.591 176.191 174.600 0.001 0.000 0.978 679 S CA 0.343 58.557 58.200 0.022 0.000 0.934 679 S CB -0.178 63.036 63.200 0.023 0.000 0.766 679 S HN 0.390 nan 8.310 nan 0.000 0.533 680 K N 1.643 122.043 120.400 -0.001 0.000 2.487 680 K HA 0.134 4.456 4.320 0.003 0.000 0.192 680 K C 0.444 176.971 176.600 -0.121 0.000 1.027 680 K CA 0.258 56.513 56.287 -0.054 0.000 1.054 680 K CB 0.069 32.536 32.500 -0.055 0.000 0.824 680 K HN 0.556 nan 8.250 nan 0.000 0.510 681 V N 0.187 120.036 119.914 -0.108 0.000 2.555 681 V HA 0.165 4.287 4.120 0.003 0.000 0.286 681 V C 0.112 176.156 176.094 -0.084 0.000 1.044 681 V CA -1.013 61.210 62.300 -0.128 0.000 1.026 681 V CB 0.388 32.151 31.823 -0.099 0.000 0.981 681 V HN 0.141 nan 8.190 nan 0.000 0.480 682 R N 3.852 124.300 120.500 -0.087 0.000 2.523 682 R HA 0.004 4.346 4.340 0.003 0.000 0.281 682 R C 1.698 177.972 176.300 -0.043 0.000 0.969 682 R CA 0.682 56.747 56.100 -0.059 0.000 1.093 682 R CB 0.326 30.593 30.300 -0.055 0.000 0.917 682 R HN 1.085 nan 8.270 nan 0.000 0.408 683 S N 1.901 117.582 115.700 -0.033 0.000 2.447 683 S HA -0.168 4.304 4.470 0.003 0.000 0.233 683 S C 1.396 175.984 174.600 -0.020 0.000 1.006 683 S CA 1.092 59.278 58.200 -0.024 0.000 0.957 683 S CB -0.193 62.996 63.200 -0.018 0.000 0.773 683 S HN 0.802 nan 8.310 nan 0.000 0.507 684 N N 1.390 120.077 118.700 -0.021 0.000 2.571 684 N HA -0.049 4.693 4.740 0.003 0.000 0.189 684 N C 0.412 175.911 175.510 -0.018 0.000 1.154 684 N CA 0.297 53.337 53.050 -0.017 0.000 0.907 684 N CB -0.939 37.538 38.487 -0.016 0.000 0.977 684 N HN 0.532 nan 8.380 nan 0.000 0.449 685 C N 2.169 121.455 119.300 -0.023 0.000 2.435 685 C HA 0.495 4.956 4.460 0.003 0.000 0.375 685 C C -2.171 172.810 174.990 -0.016 0.000 1.281 685 C CA -1.572 57.432 59.018 -0.023 0.000 1.963 685 C CB -0.058 27.661 27.740 -0.035 0.000 2.490 685 C HN 0.286 nan 8.230 nan 0.000 0.557 686 P HA 0.198 nan 4.420 nan 0.000 0.271 686 P C 0.410 177.709 177.300 -0.002 0.000 1.218 686 P CA -0.050 63.047 63.100 -0.004 0.000 0.780 686 P CB 0.503 32.203 31.700 -0.001 0.000 0.901 687 K N 1.531 121.932 120.400 0.000 0.000 2.103 687 K HA -0.187 4.135 4.320 0.003 0.000 0.207 687 K C 1.909 178.513 176.600 0.007 0.000 1.048 687 K CA 1.852 58.141 56.287 0.003 0.000 0.930 687 K CB -0.529 31.973 32.500 0.003 0.000 0.716 687 K HN 0.502 nan 8.250 nan 0.000 0.444 688 A N 1.166 123.991 122.820 0.009 0.000 1.902 688 A HA -0.224 4.098 4.320 0.003 0.000 0.217 688 A C 2.095 179.691 177.584 0.019 0.000 1.181 688 A CA 1.676 53.722 52.037 0.015 0.000 0.623 688 A CB -0.434 18.576 19.000 0.016 0.000 0.818 688 A HN 0.262 nan 8.150 nan 0.000 0.443 689 M N -0.039 119.570 119.600 0.015 0.000 2.108 689 M HA -0.125 4.357 4.480 0.003 0.000 0.261 689 M C 1.937 178.244 176.300 0.013 0.000 1.066 689 M CA 2.166 57.476 55.300 0.017 0.000 1.107 689 M CB -0.463 32.139 32.600 0.004 0.000 1.356 689 M HN 0.410 nan 8.290 nan 0.000 0.406 690 K N -0.898 119.506 120.400 0.006 0.000 2.097 690 K HA -0.192 4.130 4.320 0.003 0.000 0.206 690 K C 2.357 178.966 176.600 0.015 0.000 1.049 690 K CA 1.444 57.735 56.287 0.007 0.000 0.933 690 K CB -0.149 32.352 32.500 0.002 0.000 0.717 690 K HN 0.353 nan 8.250 nan 0.000 0.442 691 R N 0.554 121.063 120.500 0.016 0.000 2.066 691 R HA -0.133 4.209 4.340 0.003 0.000 0.232 691 R C 2.424 178.738 176.300 0.024 0.000 1.131 691 R CA 1.243 57.354 56.100 0.019 0.000 0.955 691 R CB -0.317 29.993 30.300 0.017 0.000 0.851 691 R HN 0.169 nan 8.270 nan 0.000 0.432 692 L N 0.991 122.232 121.223 0.031 0.000 2.012 692 L HA -0.211 4.131 4.340 0.003 0.000 0.210 692 L C 2.304 179.204 176.870 0.050 0.000 1.073 692 L CA 1.942 56.809 54.840 0.046 0.000 0.748 692 L CB -0.470 41.629 42.059 0.067 0.000 0.891 692 L HN 0.304 nan 8.230 nan 0.000 0.431 693 M N -1.049 118.574 119.600 0.038 0.000 2.080 693 M HA -0.242 4.239 4.480 0.003 0.000 0.260 693 M C 2.197 178.501 176.300 0.007 0.000 1.068 693 M CA 2.223 57.535 55.300 0.020 0.000 1.109 693 M CB -0.257 32.351 32.600 0.013 0.000 1.342 693 M HN 0.446 nan 8.290 nan 0.000 0.405 694 A N -0.438 122.390 122.820 0.014 0.000 1.940 694 A HA -0.223 4.098 4.320 0.003 0.000 0.219 694 A C 1.799 179.392 177.584 0.015 0.000 1.176 694 A CA 2.125 54.169 52.037 0.012 0.000 0.631 694 A CB -0.750 18.261 19.000 0.019 0.000 0.814 694 A HN 0.594 nan 8.150 nan 0.000 0.446 695 E N -0.726 119.486 120.200 0.020 0.000 2.072 695 E HA -0.123 4.229 4.350 0.003 0.000 0.191 695 E C 1.885 178.500 176.600 0.025 0.000 0.985 695 E CA 1.318 57.731 56.400 0.022 0.000 0.801 695 E CB -0.526 29.186 29.700 0.020 0.000 0.750 695 E HN 0.594 nan 8.360 nan 0.000 0.452 696 C N -0.209 119.106 119.300 0.025 0.000 2.432 696 C HA 0.020 4.481 4.460 0.003 0.000 0.280 696 C C 2.008 177.001 174.990 0.005 0.000 1.353 696 C CA 0.353 59.388 59.018 0.029 0.000 1.766 696 C CB -0.752 27.031 27.740 0.072 0.000 1.924 696 C HN 0.370 nan 8.230 nan 0.000 0.509 697 L N 0.227 121.426 121.223 -0.039 0.000 2.653 697 L HA 0.105 4.447 4.340 0.003 0.000 0.231 697 L C 0.534 177.471 176.870 0.113 0.000 1.153 697 L CA 0.108 54.892 54.840 -0.095 0.000 0.933 697 L CB -0.369 41.576 42.059 -0.189 0.000 1.175 697 L HN 0.185 nan 8.230 nan 0.000 0.473 698 K N 1.492 121.958 120.400 0.109 0.000 2.491 698 K HA -0.051 4.270 4.320 0.003 0.000 0.279 698 K C 0.919 177.603 176.600 0.140 0.000 1.026 698 K CA 0.318 56.667 56.287 0.103 0.000 1.070 698 K CB 0.823 33.363 32.500 0.066 0.000 0.887 698 K HN 0.180 nan 8.250 nan 0.000 0.481 699 K N 2.137 122.594 120.400 0.095 0.000 2.097 699 K HA -0.110 4.212 4.320 0.003 0.000 0.206 699 K C 0.351 176.954 176.600 0.006 0.000 1.049 699 K CA 1.256 57.572 56.287 0.049 0.000 0.933 699 K CB 0.075 32.583 32.500 0.013 0.000 0.717 699 K HN 0.345 nan 8.250 nan 0.000 0.442 700 K N 1.898 122.305 120.400 0.012 0.000 2.349 700 K HA 0.057 4.379 4.320 0.003 0.000 0.289 700 K C 0.848 177.456 176.600 0.012 0.000 1.064 700 K CA -0.103 56.183 56.287 -0.001 0.000 0.947 700 K CB 1.019 33.519 32.500 -0.001 0.000 1.007 700 K HN 0.089 nan 8.250 nan 0.000 0.478 701 R N 2.841 123.339 120.500 -0.005 0.000 2.133 701 R HA -0.237 4.105 4.340 0.003 0.000 0.245 701 R C 0.480 176.792 176.300 0.019 0.000 1.137 701 R CA 2.107 58.211 56.100 0.007 0.000 0.947 701 R CB 0.053 30.342 30.300 -0.019 0.000 0.865 701 R HN 0.645 nan 8.270 nan 0.000 0.437 702 D N 0.141 120.545 120.400 0.007 0.000 2.348 702 D HA -0.083 4.559 4.640 0.003 0.000 0.216 702 D C 1.119 177.428 176.300 0.014 0.000 0.970 702 D CA 0.734 54.739 54.000 0.009 0.000 0.889 702 D CB 0.018 40.818 40.800 0.000 0.000 0.912 702 D HN 0.528 nan 8.370 nan 0.000 0.524 703 E N 0.420 120.631 120.200 0.018 0.000 2.481 703 E HA 0.033 4.385 4.350 0.003 0.000 0.195 703 E C 0.425 177.039 176.600 0.023 0.000 1.047 703 E CA 0.110 56.522 56.400 0.019 0.000 0.867 703 E CB 0.438 30.150 29.700 0.021 0.000 0.858 703 E HN 0.170 nan 8.360 nan 0.000 0.513 704 R N 2.494 123.011 120.500 0.029 0.000 2.357 704 R HA 0.209 4.551 4.340 0.003 0.000 0.296 704 R C -2.175 174.123 176.300 -0.003 0.000 1.052 704 R CA -1.746 54.369 56.100 0.025 0.000 0.988 704 R CB 0.292 30.624 30.300 0.054 0.000 1.025 704 R HN -0.017 nan 8.270 nan 0.000 0.469 705 P HA 0.064 nan 4.420 nan 0.000 0.272 705 P C -0.432 176.796 177.300 -0.119 0.000 1.240 705 P CA -0.106 62.959 63.100 -0.058 0.000 0.791 705 P CB 0.779 32.440 31.700 -0.065 0.000 0.978 706 L N -0.185 120.976 121.223 -0.103 0.000 2.365 706 L HA 0.313 4.655 4.340 0.003 0.000 0.267 706 L C 1.841 178.588 176.870 -0.206 0.000 1.033 706 L CA -0.785 53.980 54.840 -0.125 0.000 0.802 706 L CB 0.331 42.398 42.059 0.014 0.000 1.267 706 L HN 0.220 nan 8.230 nan 0.000 0.457 707 F N 0.596 120.491 119.950 -0.093 0.000 2.171 707 F HA -0.063 4.466 4.527 0.003 0.000 0.300 707 F C -0.579 175.135 175.800 -0.144 0.000 1.090 707 F CA 1.262 59.141 58.000 -0.201 0.000 1.293 707 F CB -1.585 37.210 39.000 -0.342 0.000 1.013 707 F HN 0.437 nan 8.300 nan 0.000 0.486 708 P HA -0.253 nan 4.420 nan 0.000 0.216 708 P C 1.637 178.944 177.300 0.012 0.000 1.157 708 P CA 1.806 64.920 63.100 0.022 0.000 0.880 708 P CB -0.124 31.583 31.700 0.013 0.000 0.791 709 Q N -0.724 119.073 119.800 -0.004 0.000 2.079 709 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 709 Q C 2.143 178.138 176.000 -0.007 0.000 0.974 709 Q CA 1.178 56.977 55.803 -0.007 0.000 0.840 709 Q CB -0.513 28.216 28.738 -0.015 0.000 0.898 709 Q HN 0.181 nan 8.270 nan 0.000 0.430 710 I N 0.600 121.148 120.570 -0.037 0.000 2.163 710 I HA -0.308 3.863 4.170 0.003 0.000 0.243 710 I C 2.277 178.416 176.117 0.036 0.000 1.085 710 I CA 0.716 62.002 61.300 -0.022 0.000 1.347 710 I CB -0.217 37.697 38.000 -0.144 0.000 1.044 710 I HN 0.285 nan 8.210 nan 0.000 0.408 711 L N 0.815 122.060 121.223 0.037 0.000 2.056 711 L HA -0.124 4.218 4.340 0.003 0.000 0.207 711 L C 2.549 179.440 176.870 0.035 0.000 1.078 711 L CA 2.051 56.915 54.840 0.041 0.000 0.749 711 L CB -0.858 41.216 42.059 0.025 0.000 0.901 711 L HN 0.201 nan 8.230 nan 0.000 0.433 712 A N -1.558 121.278 122.820 0.026 0.000 1.865 712 A HA -0.235 4.086 4.320 0.003 0.000 0.217 712 A C 2.428 180.028 177.584 0.027 0.000 1.191 712 A CA 2.106 54.157 52.037 0.023 0.000 0.623 712 A CB -1.164 17.846 19.000 0.017 0.000 0.826 712 A HN 0.475 nan 8.150 nan 0.000 0.444 713 S N -0.306 115.411 115.700 0.029 0.000 2.368 713 S HA -0.211 4.261 4.470 0.003 0.000 0.226 713 S C 1.815 176.440 174.600 0.043 0.000 1.044 713 S CA 1.857 60.078 58.200 0.034 0.000 1.062 713 S CB -0.570 62.654 63.200 0.040 0.000 0.931 713 S HN 0.521 nan 8.310 nan 0.000 0.440 714 I N 0.919 121.524 120.570 0.058 0.000 2.252 714 I HA -0.155 4.017 4.170 0.003 0.000 0.245 714 I C 2.413 178.556 176.117 0.043 0.000 1.102 714 I CA 1.212 62.550 61.300 0.064 0.000 1.385 714 I CB -0.345 37.715 38.000 0.099 0.000 1.064 714 I HN 0.309 nan 8.210 nan 0.000 0.414 715 E N 0.368 120.590 120.200 0.036 0.000 2.268 715 E HA -0.203 4.148 4.350 0.003 0.000 0.195 715 E C 1.984 178.596 176.600 0.020 0.000 0.995 715 E CA 0.632 57.047 56.400 0.026 0.000 0.836 715 E CB 0.047 29.762 29.700 0.023 0.000 0.763 715 E HN 0.256 nan 8.360 nan 0.000 0.491 716 L N 1.000 122.236 121.223 0.022 0.000 2.005 716 L HA -0.134 4.208 4.340 0.003 0.000 0.207 716 L C 2.112 178.992 176.870 0.015 0.000 1.072 716 L CA 1.608 56.459 54.840 0.017 0.000 0.744 716 L CB -0.645 41.424 42.059 0.017 0.000 0.895 716 L HN 0.200 nan 8.230 nan 0.000 0.433 717 L N -1.371 119.863 121.223 0.018 0.000 2.376 717 L HA 0.221 4.562 4.340 0.003 0.000 0.219 717 L C 1.825 178.702 176.870 0.011 0.000 1.133 717 L CA 1.468 56.317 54.840 0.015 0.000 0.816 717 L CB -1.515 40.554 42.059 0.017 0.000 0.933 717 L HN 0.142 nan 8.230 nan 0.000 0.449 718 A N 0.264 123.092 122.820 0.013 0.000 2.426 718 A HA 0.276 4.598 4.320 0.003 0.000 0.247 718 A C 1.554 179.141 177.584 0.006 0.000 1.389 718 A CA -0.060 51.982 52.037 0.008 0.000 1.129 718 A CB -0.810 18.196 19.000 0.010 0.000 0.928 718 A HN 0.569 nan 8.150 nan 0.000 0.557 719 R N -0.936 119.568 120.500 0.006 0.000 2.541 719 R HA 0.219 4.561 4.340 0.003 0.000 0.332 719 R C -0.319 175.983 176.300 0.003 0.000 0.951 719 R CA 0.180 56.283 56.100 0.005 0.000 1.136 719 R CB 0.817 31.121 30.300 0.006 0.000 1.449 719 R HN 0.408 nan 8.270 nan 0.000 0.531 720 S N 0.000 115.702 115.700 0.003 0.000 2.498 720 S HA 0.000 4.472 4.470 0.003 0.000 0.327 720 S CA 0.000 58.201 58.200 0.002 0.000 1.107 720 S CB 0.000 63.202 63.200 0.003 0.000 0.593 720 S HN 0.000 nan 8.310 nan 0.000 0.517