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 3prf_1_A DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXXXGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.820 176.300 -0.800 0.000 2.045 448 D CA 0.000 53.695 54.000 -0.508 0.000 0.868 448 D CB 0.000 40.647 40.800 -0.256 0.000 0.688 449 D N 0.110 120.270 120.400 -0.401 0.000 2.877 449 D HA -0.120 4.521 4.640 0.000 0.000 0.220 449 D C -0.288 175.817 176.300 -0.325 0.000 1.089 449 D CA 0.706 54.560 54.000 -0.243 0.000 0.811 449 D CB 0.319 41.081 40.800 -0.063 0.000 1.162 449 D HN 0.306 nan 8.370 nan 0.000 0.513 450 W N 2.568 123.926 121.300 0.096 0.000 3.269 450 W HA 0.188 4.849 4.660 0.000 0.000 0.413 450 W C 1.060 177.318 176.519 -0.435 0.000 1.057 450 W CA -0.694 56.649 57.345 -0.003 0.000 1.953 450 W CB -0.204 29.422 29.460 0.278 0.000 1.053 450 W HN 0.317 nan 8.180 nan 0.000 0.753 451 E N 1.063 121.015 120.200 -0.414 0.000 2.373 451 E HA 0.345 4.695 4.350 0.000 0.000 0.263 451 E C -0.460 175.943 176.600 -0.328 0.000 1.073 451 E CA -0.243 55.744 56.400 -0.688 0.000 0.894 451 E CB 0.790 30.243 29.700 -0.411 0.000 1.008 451 E HN 0.031 nan 8.360 nan 0.000 0.420 452 I N 5.081 125.457 120.570 -0.323 0.000 2.410 452 I HA 0.268 4.438 4.170 0.000 0.000 0.286 452 I C -2.248 173.801 176.117 -0.113 0.000 1.009 452 I CA -2.378 58.791 61.300 -0.218 0.000 1.111 452 I CB 1.786 39.499 38.000 -0.478 0.000 1.262 452 I HN 0.353 nan 8.210 nan 0.000 0.443 453 P HA 0.030 nan 4.420 nan 0.000 0.268 453 P C -0.538 176.758 177.300 -0.007 0.000 1.205 453 P CA -0.198 62.901 63.100 -0.003 0.000 0.771 453 P CB 0.451 32.170 31.700 0.032 0.000 0.858 454 D N 1.495 121.889 120.400 -0.010 0.000 2.474 454 D HA 0.091 4.731 4.640 0.000 0.000 0.232 454 D C 1.610 177.907 176.300 -0.005 0.000 1.177 454 D CA 2.080 56.071 54.000 -0.015 0.000 0.876 454 D CB 0.036 40.829 40.800 -0.013 0.000 1.208 454 D HN 0.641 nan 8.370 nan 0.000 0.464 455 G N 2.169 110.961 108.800 -0.012 0.000 2.328 455 G HA2 -0.407 3.553 3.960 0.000 0.000 0.256 455 G HA3 -0.407 3.553 3.960 0.000 0.000 0.256 455 G C 1.172 176.082 174.900 0.016 0.000 1.014 455 G CA 0.839 45.936 45.100 -0.005 0.000 0.620 455 G HN 0.592 nan 8.290 nan 0.000 0.530 456 Q N -0.289 119.538 119.800 0.045 0.000 2.124 456 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 456 Q C 1.649 177.745 176.000 0.159 0.000 0.977 456 Q CA 1.253 57.128 55.803 0.121 0.000 0.850 456 Q CB 0.220 29.106 28.738 0.247 0.000 0.901 456 Q HN 0.761 nan 8.270 nan 0.000 0.429 457 I N 1.406 122.021 120.570 0.075 0.000 2.331 457 I HA 0.131 4.301 4.170 0.000 0.000 0.292 457 I C -0.848 175.267 176.117 -0.002 0.000 0.998 457 I CA -0.218 61.111 61.300 0.049 0.000 1.267 457 I CB 1.418 39.359 38.000 -0.098 0.000 1.386 457 I HN -0.122 nan 8.210 nan 0.000 0.476 458 T N 6.530 121.086 114.554 0.004 0.000 2.829 458 T HA 0.440 4.790 4.350 0.000 0.000 0.282 458 T C -0.332 174.331 174.700 -0.062 0.000 0.990 458 T CA -0.462 61.617 62.100 -0.036 0.000 1.028 458 T CB 1.822 70.671 68.868 -0.032 0.000 0.951 458 T HN 0.337 nan 8.240 nan 0.000 0.460 459 V N 2.607 122.459 119.914 -0.104 0.000 2.417 459 V HA 0.705 4.825 4.120 0.000 0.000 0.291 459 V C 0.783 176.816 176.094 -0.102 0.000 1.024 459 V CA -0.235 61.971 62.300 -0.157 0.000 0.861 459 V CB 1.479 33.098 31.823 -0.339 0.000 0.985 459 V HN 1.091 nan 8.190 nan 0.000 0.436 460 G N 2.624 111.400 108.800 -0.040 0.000 3.310 460 G HA2 0.248 4.208 3.960 0.000 0.000 0.176 460 G HA3 0.248 4.208 3.960 0.000 0.000 0.176 460 G C -0.197 174.761 174.900 0.097 0.000 1.307 460 G CA -0.324 44.773 45.100 -0.005 0.000 0.935 460 G HN 0.460 nan 8.290 nan 0.000 0.628 461 Q N 0.865 120.702 119.800 0.061 0.000 2.283 461 Q HA 0.040 4.380 4.340 0.000 0.000 0.301 461 Q C 0.411 176.514 176.000 0.171 0.000 1.063 461 Q CA 0.223 56.079 55.803 0.089 0.000 0.952 461 Q CB 0.617 29.368 28.738 0.022 0.000 1.166 461 Q HN 0.391 nan 8.270 nan 0.000 0.381 462 R N 3.430 124.003 120.500 0.122 0.000 2.442 462 R HA 0.094 4.434 4.340 0.000 0.000 0.291 462 R C 1.075 177.319 176.300 -0.094 0.000 1.069 462 R CA 0.177 56.194 56.100 -0.139 0.000 1.022 462 R CB 0.189 30.408 30.300 -0.134 0.000 0.976 462 R HN 0.752 nan 8.270 nan 0.000 0.443 463 I N 0.046 120.535 120.570 -0.136 0.000 4.456 463 I HA 0.478 4.648 4.170 0.000 0.000 0.329 463 I C 0.531 176.622 176.117 -0.044 0.000 1.313 463 I CA 0.093 61.380 61.300 -0.021 0.000 1.205 463 I CB 1.124 39.188 38.000 0.107 0.000 1.179 463 I HN 0.719 nan 8.210 nan 0.000 0.419 464 G N 0.566 109.301 108.800 -0.108 0.000 2.360 464 G HA2 0.431 4.391 3.960 0.000 0.000 0.276 464 G HA3 0.431 4.391 3.960 0.000 0.000 0.276 464 G C -1.567 173.282 174.900 -0.085 0.000 1.256 464 G CA -0.080 44.977 45.100 -0.071 0.000 0.890 464 G HN 0.115 nan 8.290 nan 0.000 0.486 465 S N -1.470 114.204 115.700 -0.042 0.000 2.634 465 S HA 0.946 5.417 4.470 0.000 0.000 0.296 465 S C 0.009 174.597 174.600 -0.020 0.000 1.104 465 S CA -0.023 58.158 58.200 -0.030 0.000 0.920 465 S CB 1.815 65.003 63.200 -0.021 0.000 1.111 465 S HN 1.843 nan 8.310 nan 0.000 0.493 466 G N -0.145 108.643 108.800 -0.020 0.000 2.677 466 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 466 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 466 G C -1.079 173.753 174.900 -0.114 0.000 1.435 466 G CA -0.735 44.336 45.100 -0.048 0.000 0.826 466 G HN 0.622 nan 8.290 nan 0.000 0.491 467 S N 0.487 116.039 115.700 -0.247 0.000 4.142 467 S HA -0.067 4.404 4.470 0.000 0.000 0.497 467 S C 0.295 174.590 174.600 -0.509 0.000 1.055 467 S CA 1.189 59.028 58.200 -0.602 0.000 1.165 467 S CB -1.215 61.570 63.200 -0.692 0.000 0.774 467 S HN 1.209 nan 8.310 nan 0.000 0.512 468 F N -0.232 119.742 119.950 0.040 0.000 2.667 468 F HA -0.135 4.392 4.527 0.000 0.000 0.250 468 F C 1.026 176.866 175.800 0.066 0.000 1.029 468 F CA 0.118 58.148 58.000 0.050 0.000 0.944 468 F CB -2.193 36.842 39.000 0.058 0.000 0.994 468 F HN 0.932 nan 8.300 nan 0.000 0.842 469 G N -0.245 108.649 108.800 0.158 0.000 2.352 469 G HA2 0.429 4.389 3.960 0.000 0.000 0.302 469 G HA3 0.429 4.389 3.960 0.000 0.000 0.302 469 G C -1.107 173.839 174.900 0.077 0.000 1.370 469 G CA -0.546 44.634 45.100 0.134 0.000 0.918 469 G HN 0.246 nan 8.290 nan 0.000 0.610 470 T N 0.130 114.733 114.554 0.082 0.000 2.867 470 T HA 0.604 4.954 4.350 0.000 0.000 0.282 470 T C 0.118 174.802 174.700 -0.026 0.000 1.000 470 T CA -0.385 61.702 62.100 -0.021 0.000 1.042 470 T CB 1.723 70.555 68.868 -0.060 0.000 0.973 470 T HN 0.675 nan 8.240 nan 0.000 0.465 471 V N 3.764 123.593 119.914 -0.142 0.000 2.427 471 V HA 0.510 4.630 4.120 0.000 0.000 0.286 471 V C -1.075 174.903 176.094 -0.193 0.000 1.034 471 V CA -0.702 61.573 62.300 -0.042 0.000 0.893 471 V CB 0.621 32.448 31.823 0.007 0.000 0.982 471 V HN 0.780 nan 8.190 nan 0.000 0.452 472 Y N 1.903 122.262 120.300 0.097 0.000 2.570 472 Y HA 0.512 5.062 4.550 0.000 0.000 0.345 472 Y C 0.163 176.128 175.900 0.108 0.000 1.014 472 Y CA -1.176 56.973 58.100 0.082 0.000 1.063 472 Y CB 1.676 40.157 38.460 0.035 0.000 1.272 472 Y HN 0.456 nan 8.280 nan 0.000 0.477 473 K N 0.946 121.446 120.400 0.166 0.000 2.276 473 K HA 0.622 4.942 4.320 0.000 0.000 0.283 473 K C -0.139 176.409 176.600 -0.088 0.000 1.044 473 K CA -0.062 56.120 56.287 -0.174 0.000 0.944 473 K CB 0.386 32.507 32.500 -0.632 0.000 1.012 473 K HN 0.935 nan 8.250 nan 0.000 0.472 474 G N 2.627 111.372 108.800 -0.090 0.000 2.949 474 G HA2 0.458 4.418 3.960 0.000 0.000 0.285 474 G HA3 0.458 4.418 3.960 0.000 0.000 0.285 474 G C -1.472 173.400 174.900 -0.048 0.000 1.395 474 G CA -0.696 44.376 45.100 -0.047 0.000 0.901 474 G HN 0.473 nan 8.290 nan 0.000 0.519 475 K N -0.516 119.883 120.400 -0.002 0.000 2.471 475 K HA 0.383 4.703 4.320 0.000 0.000 0.252 475 K C -2.193 174.482 176.600 0.125 0.000 0.938 475 K CA -0.515 55.785 56.287 0.022 0.000 0.796 475 K CB 3.086 35.568 32.500 -0.030 0.000 1.161 475 K HN 0.531 nan 8.250 nan 0.000 0.425 476 W N 4.081 125.327 121.300 -0.090 0.000 2.916 476 W HA 0.168 4.828 4.660 0.000 0.000 0.317 476 W C -0.613 175.856 176.519 -0.083 0.000 1.047 476 W CA -0.083 57.174 57.345 -0.147 0.000 1.234 476 W CB 0.293 29.697 29.460 -0.094 0.000 1.143 476 W HN 0.740 nan 8.180 nan 0.000 0.372 477 H N 2.966 121.769 119.070 -0.445 0.000 2.677 477 H HA -0.087 4.469 4.556 0.000 0.000 0.321 477 H C 0.681 175.903 175.328 -0.176 0.000 1.171 477 H CA 2.188 57.985 56.048 -0.418 0.000 1.139 477 H CB -1.253 28.085 29.762 -0.706 0.000 1.515 477 H HN 1.297 nan 8.280 nan 0.000 0.423 478 G N 0.056 108.838 108.800 -0.031 0.000 2.434 478 G HA2 0.046 4.006 3.960 0.000 0.000 0.671 478 G HA3 0.046 4.006 3.960 0.000 0.000 0.671 478 G C -0.949 173.965 174.900 0.024 0.000 1.280 478 G CA -0.306 44.799 45.100 0.009 0.000 0.975 478 G HN 0.482 nan 8.290 nan 0.000 0.510 479 D N -0.817 119.596 120.400 0.021 0.000 2.225 479 D HA 0.661 5.301 4.640 0.000 0.000 0.249 479 D C 0.651 177.009 176.300 0.096 0.000 1.052 479 D CA -0.030 53.962 54.000 -0.013 0.000 0.909 479 D CB 1.799 42.497 40.800 -0.171 0.000 1.186 479 D HN 1.541 nan 8.370 nan 0.000 0.431 480 V N -2.963 117.014 119.914 0.106 0.000 3.159 480 V HA 0.908 5.028 4.120 0.000 0.000 0.308 480 V C -0.462 175.814 176.094 0.303 0.000 1.190 480 V CA -1.464 60.974 62.300 0.229 0.000 1.037 480 V CB 1.249 33.195 31.823 0.204 0.000 1.060 480 V HN 0.927 nan 8.190 nan 0.000 0.437 481 A N 1.491 124.528 122.820 0.361 0.000 2.328 481 A HA 0.797 5.117 4.320 0.000 0.000 0.284 481 A C -0.399 177.302 177.584 0.194 0.000 1.160 481 A CA -0.498 51.747 52.037 0.346 0.000 0.818 481 A CB 0.817 19.925 19.000 0.179 0.000 1.087 481 A HN 1.443 nan 8.150 nan 0.000 0.504 482 V N 3.130 123.170 119.914 0.210 0.000 2.443 482 V HA 0.336 4.456 4.120 0.000 0.000 0.293 482 V C 0.024 176.257 176.094 0.231 0.000 1.021 482 V CA -0.646 61.760 62.300 0.176 0.000 0.848 482 V CB 1.511 33.412 31.823 0.129 0.000 0.998 482 V HN 0.921 nan 8.190 nan 0.000 0.424 483 K N 5.520 126.039 120.400 0.198 0.000 2.268 483 K HA 0.588 4.908 4.320 0.000 0.000 0.276 483 K C -0.614 176.119 176.600 0.222 0.000 1.080 483 K CA -0.280 56.133 56.287 0.209 0.000 0.910 483 K CB 0.647 33.258 32.500 0.184 0.000 1.163 483 K HN 0.667 nan 8.250 nan 0.000 0.465 484 M N 4.839 124.586 119.600 0.244 0.000 2.238 484 M HA 0.247 4.727 4.480 0.000 0.000 0.350 484 M C -0.905 175.487 176.300 0.154 0.000 1.138 484 M CA -1.204 54.203 55.300 0.178 0.000 1.040 484 M CB 1.349 34.048 32.600 0.164 0.000 1.639 484 M HN 0.487 nan 8.290 nan 0.000 0.451 485 L N 6.369 127.639 121.223 0.078 0.000 2.315 485 L HA 0.332 4.672 4.340 0.000 0.000 0.278 485 L C -0.583 176.297 176.870 0.017 0.000 1.088 485 L CA -0.255 54.618 54.840 0.056 0.000 0.899 485 L CB -0.193 41.883 42.059 0.028 0.000 1.277 485 L HN 0.596 nan 8.230 nan 0.000 0.431 486 N N 4.708 123.440 118.700 0.053 0.000 2.949 486 N HA 0.257 4.997 4.740 0.000 0.000 0.243 486 N C -0.108 175.418 175.510 0.026 0.000 1.113 486 N CA -0.518 52.551 53.050 0.033 0.000 0.980 486 N CB 0.645 39.166 38.487 0.056 0.000 1.256 486 N HN 0.307 nan 8.380 nan 0.000 0.508 487 V N 0.643 120.560 119.914 0.005 0.000 6.292 487 V HA 0.474 4.594 4.120 0.000 0.000 0.171 487 V C 1.344 177.434 176.094 -0.007 0.000 1.422 487 V CA 0.741 63.043 62.300 0.003 0.000 1.121 487 V CB 0.090 31.913 31.823 -0.000 0.000 2.044 487 V HN 0.654 nan 8.190 nan 0.000 0.328 488 T N -1.645 112.902 114.554 -0.013 0.000 3.560 488 T HA 0.451 4.801 4.350 0.000 0.000 0.217 488 T C 0.528 175.216 174.700 -0.021 0.000 0.934 488 T CA 0.544 62.635 62.100 -0.015 0.000 1.074 488 T CB -0.242 68.621 68.868 -0.008 0.000 1.156 488 T HN 0.809 nan 8.240 nan 0.000 0.342 489 A N 3.771 126.580 122.820 -0.018 0.000 2.289 489 A HA 0.718 5.038 4.320 0.000 0.000 0.298 489 A C -2.683 174.884 177.584 -0.029 0.000 1.208 489 A CA -1.334 50.690 52.037 -0.022 0.000 0.845 489 A CB -0.328 18.662 19.000 -0.016 0.000 1.125 489 A HN 0.385 nan 8.150 nan 0.000 0.517 490 P HA 0.310 nan 4.420 nan 0.000 0.280 490 P C -0.084 177.192 177.300 -0.041 0.000 1.244 490 P CA -0.095 62.975 63.100 -0.051 0.000 0.784 490 P CB 0.597 32.253 31.700 -0.074 0.000 0.913 491 T N 4.847 119.375 114.554 -0.043 0.000 2.946 491 T HA 0.040 4.390 4.350 0.000 0.000 0.311 491 T C -1.436 173.237 174.700 -0.046 0.000 1.063 491 T CA -0.444 61.630 62.100 -0.044 0.000 1.139 491 T CB -0.249 68.585 68.868 -0.057 0.000 0.994 491 T HN 0.335 nan 8.240 nan 0.000 0.547 492 P HA -0.076 nan 4.420 nan 0.000 0.218 492 P C 1.610 178.881 177.300 -0.048 0.000 1.149 492 P CA 0.888 63.968 63.100 -0.034 0.000 0.817 492 P CB 0.198 31.881 31.700 -0.027 0.000 0.785 493 Q N -0.603 119.156 119.800 -0.069 0.000 2.049 493 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 493 Q C 2.322 178.228 176.000 -0.156 0.000 0.971 493 Q CA 1.269 57.010 55.803 -0.105 0.000 0.833 493 Q CB -0.255 28.413 28.738 -0.116 0.000 0.896 493 Q HN 0.359 nan 8.270 nan 0.000 0.434 494 Q N -0.022 119.680 119.800 -0.162 0.000 2.124 494 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 494 Q C 2.088 178.061 176.000 -0.045 0.000 0.977 494 Q CA 0.620 56.318 55.803 -0.175 0.000 0.850 494 Q CB -0.008 28.655 28.738 -0.125 0.000 0.901 494 Q HN 0.275 nan 8.270 nan 0.000 0.429 495 L N 1.032 122.242 121.223 -0.022 0.000 2.043 495 L HA -0.269 4.071 4.340 0.000 0.000 0.212 495 L C 2.304 179.216 176.870 0.071 0.000 1.075 495 L CA 2.041 56.907 54.840 0.043 0.000 0.752 495 L CB -0.857 41.208 42.059 0.011 0.000 0.891 495 L HN 0.311 nan 8.230 nan 0.000 0.432 496 Q N -0.611 119.188 119.800 -0.002 0.000 2.167 496 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 496 Q C 2.088 178.075 176.000 -0.021 0.000 0.970 496 Q CA 1.863 57.654 55.803 -0.019 0.000 0.855 496 Q CB -0.159 28.553 28.738 -0.044 0.000 0.911 496 Q HN 0.480 nan 8.270 nan 0.000 0.438 497 A N -0.350 122.440 122.820 -0.051 0.000 1.873 497 A HA -0.094 4.226 4.320 0.000 0.000 0.215 497 A C 1.964 179.625 177.584 0.129 0.000 1.186 497 A CA 1.224 53.245 52.037 -0.026 0.000 0.616 497 A CB -0.975 17.801 19.000 -0.372 0.000 0.823 497 A HN 0.558 nan 8.150 nan 0.000 0.442 498 F N 0.727 120.676 119.950 -0.000 0.000 2.102 498 F HA -0.131 4.396 4.527 0.000 0.000 0.298 498 F C 1.940 177.713 175.800 -0.044 0.000 1.105 498 F CA 2.250 60.262 58.000 0.019 0.000 1.239 498 F CB -0.208 38.796 39.000 0.007 0.000 0.991 498 F HN 0.095 nan 8.300 nan 0.000 0.474 499 K N 0.467 120.783 120.400 -0.140 0.000 2.442 499 K HA -0.117 4.203 4.320 0.000 0.000 0.198 499 K C 1.578 178.022 176.600 -0.261 0.000 1.042 499 K CA 1.095 57.209 56.287 -0.290 0.000 0.958 499 K CB -0.347 32.090 32.500 -0.104 0.000 0.766 499 K HN 0.311 nan 8.250 nan 0.000 0.474 500 N N -0.245 118.356 118.700 -0.165 0.000 2.220 500 N HA -0.074 4.666 4.740 0.000 0.000 0.182 500 N C 1.421 176.836 175.510 -0.158 0.000 1.023 500 N CA 0.893 53.868 53.050 -0.126 0.000 0.856 500 N CB 0.100 38.562 38.487 -0.042 0.000 0.997 500 N HN 0.227 nan 8.380 nan 0.000 0.429 501 E N 0.168 120.286 120.200 -0.137 0.000 2.051 501 E HA -0.147 4.203 4.350 0.000 0.000 0.192 501 E C 1.623 178.025 176.600 -0.330 0.000 0.991 501 E CA 1.059 57.378 56.400 -0.135 0.000 0.799 501 E CB 0.045 29.734 29.700 -0.018 0.000 0.748 501 E HN 0.051 nan 8.360 nan 0.000 0.449 502 V N 0.727 120.353 119.914 -0.479 0.000 2.287 502 V HA -0.252 3.868 4.120 0.000 0.000 0.248 502 V C 2.408 178.138 176.094 -0.607 0.000 1.053 502 V CA 2.019 63.919 62.300 -0.667 0.000 1.027 502 V CB -1.065 30.276 31.823 -0.802 0.000 0.646 502 V HN 0.549 nan 8.190 nan 0.000 0.447 503 G N -0.547 108.001 108.800 -0.421 0.000 2.440 503 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 503 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 503 G C 1.643 176.364 174.900 -0.299 0.000 1.154 503 G CA 1.298 46.216 45.100 -0.303 0.000 0.767 503 G HN 0.403 nan 8.290 nan 0.000 0.552 504 V N 0.564 120.292 119.914 -0.311 0.000 2.323 504 V HA -0.017 4.103 4.120 0.000 0.000 0.244 504 V C 2.879 178.701 176.094 -0.453 0.000 1.041 504 V CA 1.165 63.282 62.300 -0.305 0.000 1.025 504 V CB -0.335 31.348 31.823 -0.232 0.000 0.656 504 V HN 0.319 nan 8.190 nan 0.000 0.451 505 L N 0.562 121.422 121.223 -0.605 0.000 2.017 505 L HA -0.172 4.168 4.340 0.000 0.000 0.208 505 L C 2.707 179.196 176.870 -0.636 0.000 1.073 505 L CA 1.969 56.396 54.840 -0.688 0.000 0.745 505 L CB -0.630 40.998 42.059 -0.719 0.000 0.894 505 L HN 0.406 nan 8.230 nan 0.000 0.432 506 R N 0.207 120.228 120.500 -0.797 0.000 2.357 506 R HA -0.110 4.230 4.340 0.000 0.000 0.202 506 R C 1.485 177.642 176.300 -0.238 0.000 1.047 506 R CA 0.829 56.603 56.100 -0.542 0.000 1.034 506 R CB -0.227 29.778 30.300 -0.492 0.000 0.875 506 R HN 0.313 nan 8.270 nan 0.000 0.473 507 K N 1.205 121.466 120.400 -0.232 0.000 2.379 507 K HA 0.027 4.347 4.320 0.000 0.000 0.194 507 K C 0.077 176.648 176.600 -0.049 0.000 1.031 507 K CA 0.782 56.998 56.287 -0.119 0.000 1.037 507 K CB 0.827 33.250 32.500 -0.129 0.000 0.824 507 K HN 0.336 nan 8.250 nan 0.000 0.516 508 T N -0.611 113.901 114.554 -0.070 0.000 2.797 508 T HA 0.514 4.864 4.350 0.000 0.000 0.279 508 T C -0.327 174.414 174.700 0.069 0.000 0.991 508 T CA -0.905 61.250 62.100 0.093 0.000 0.979 508 T CB 1.848 70.721 68.868 0.007 0.000 0.943 508 T HN -0.055 nan 8.240 nan 0.000 0.444 509 R N 2.282 122.869 120.500 0.145 0.000 2.575 509 R HA 0.387 4.727 4.340 0.000 0.000 0.292 509 R C -1.415 174.806 176.300 -0.133 0.000 1.246 509 R CA -0.701 55.411 56.100 0.020 0.000 0.973 509 R CB 0.914 31.254 30.300 0.067 0.000 1.187 509 R HN 0.821 nan 8.270 nan 0.000 0.478 510 H N 1.974 120.829 119.070 -0.357 0.000 3.140 510 H HA 0.010 4.567 4.556 0.000 0.000 0.336 510 H C 0.868 176.031 175.328 -0.275 0.000 1.142 510 H CA -0.282 55.464 56.048 -0.503 0.000 1.308 510 H CB 1.597 30.648 29.762 -1.185 0.000 1.970 510 H HN 0.237 nan 8.280 nan 0.000 0.521 511 V N 2.817 122.435 119.914 -0.494 0.000 2.277 511 V HA -0.333 3.787 4.120 0.000 0.000 0.253 511 V C 1.269 177.356 176.094 -0.012 0.000 1.067 511 V CA 2.488 64.653 62.300 -0.224 0.000 1.047 511 V CB -0.840 30.831 31.823 -0.254 0.000 0.649 511 V HN 0.675 nan 8.190 nan 0.000 0.447 512 N N 0.459 119.281 118.700 0.203 0.000 2.449 512 N HA 0.216 4.956 4.740 0.000 0.000 0.191 512 N C -0.171 175.414 175.510 0.124 0.000 1.161 512 N CA 0.080 53.235 53.050 0.174 0.000 0.863 512 N CB 0.076 38.665 38.487 0.170 0.000 0.980 512 N HN 0.425 nan 8.380 nan 0.000 0.458 513 I N 1.496 122.134 120.570 0.114 0.000 2.389 513 I HA 0.167 4.337 4.170 0.000 0.000 0.288 513 I C -0.028 176.148 176.117 0.100 0.000 0.999 513 I CA -1.284 60.087 61.300 0.118 0.000 1.129 513 I CB 1.109 39.152 38.000 0.072 0.000 1.288 513 I HN -0.013 nan 8.210 nan 0.000 0.444 514 L N 7.080 128.401 121.223 0.165 0.000 2.737 514 L HA -0.098 4.242 4.340 0.000 0.000 0.279 514 L C 0.050 176.960 176.870 0.066 0.000 1.200 514 L CA 0.267 55.177 54.840 0.117 0.000 0.952 514 L CB -0.032 42.144 42.059 0.194 0.000 1.240 514 L HN 0.501 nan 8.230 nan 0.000 0.486 515 L N 7.345 128.573 121.223 0.007 0.000 2.565 515 L HA 0.163 4.504 4.340 0.000 0.000 0.275 515 L C -0.368 176.507 176.870 0.009 0.000 1.137 515 L CA 0.431 55.266 54.840 -0.007 0.000 0.915 515 L CB -0.465 41.570 42.059 -0.041 0.000 1.232 515 L HN 0.538 nan 8.230 nan 0.000 0.473 516 F N 5.905 125.775 119.950 -0.133 0.000 2.529 516 F HA 0.174 4.701 4.527 0.000 0.000 0.365 516 F C 0.888 176.578 175.800 -0.182 0.000 1.102 516 F CA 0.369 58.271 58.000 -0.164 0.000 1.271 516 F CB 0.754 39.601 39.000 -0.255 0.000 1.120 516 F HN 0.694 nan 8.300 nan 0.000 0.579 517 M N 3.489 122.504 119.600 -0.975 0.000 2.669 517 M HA 0.357 4.837 4.480 0.000 0.000 0.248 517 M C 0.530 176.307 176.300 -0.871 0.000 1.382 517 M CA 0.514 55.429 55.300 -0.642 0.000 1.158 517 M CB 0.941 33.452 32.600 -0.148 0.000 1.371 517 M HN 0.779 nan 8.290 nan 0.000 0.540 518 G N -0.279 107.721 108.800 -1.334 0.000 2.356 518 G HA2 0.423 4.384 3.960 0.000 0.000 0.294 518 G HA3 0.423 4.384 3.960 0.000 0.000 0.294 518 G C -2.333 172.385 174.900 -0.303 0.000 1.423 518 G CA -0.730 43.935 45.100 -0.726 0.000 0.806 518 G HN 0.222 nan 8.290 nan 0.000 0.527 519 Y N -0.952 119.346 120.300 -0.003 0.000 2.609 519 Y HA 0.889 5.439 4.550 0.000 0.000 0.342 519 Y C -0.115 175.844 175.900 0.098 0.000 1.058 519 Y CA -1.008 57.186 58.100 0.156 0.000 1.055 519 Y CB 1.926 40.583 38.460 0.328 0.000 1.292 519 Y HN 1.309 nan 8.280 nan 0.000 0.476 520 S N -0.421 115.474 115.700 0.324 0.000 2.588 520 S HA 0.631 5.101 4.470 0.000 0.000 0.275 520 S C -0.265 174.494 174.600 0.266 0.000 1.130 520 S CA 0.029 58.334 58.200 0.175 0.000 0.855 520 S CB 1.547 64.732 63.200 -0.025 0.000 1.116 520 S HN 1.287 nan 8.310 nan 0.000 0.472 521 T N -0.145 114.511 114.554 0.170 0.000 3.151 521 T HA 0.379 4.729 4.350 0.000 0.000 0.239 521 T C -0.031 174.661 174.700 -0.013 0.000 0.979 521 T CA 0.057 62.194 62.100 0.061 0.000 1.194 521 T CB -0.685 68.265 68.868 0.137 0.000 0.982 521 T HN 0.587 nan 8.240 nan 0.000 0.428 522 K N 3.195 123.601 120.400 0.011 0.000 2.298 522 K HA 0.366 4.686 4.320 0.000 0.000 0.280 522 K C -1.915 174.672 176.600 -0.023 0.000 1.032 522 K CA -1.978 54.302 56.287 -0.011 0.000 0.958 522 K CB 0.981 33.480 32.500 -0.001 0.000 0.978 522 K HN 0.150 nan 8.250 nan 0.000 0.472 523 P HA -0.105 nan 4.420 nan 0.000 0.215 523 P C -0.494 176.776 177.300 -0.051 0.000 1.160 523 P CA 1.005 64.083 63.100 -0.038 0.000 0.869 523 P CB 0.419 32.095 31.700 -0.040 0.000 0.782 524 Q N -0.657 119.105 119.800 -0.063 0.000 2.301 524 Q HA 0.491 4.831 4.340 0.000 0.000 0.267 524 Q C -0.792 175.131 176.000 -0.129 0.000 1.035 524 Q CA -1.054 54.697 55.803 -0.087 0.000 0.856 524 Q CB 1.165 29.865 28.738 -0.063 0.000 1.337 524 Q HN -0.127 nan 8.270 nan 0.000 0.450 525 L N 1.430 122.505 121.223 -0.247 0.000 2.499 525 L HA 0.458 4.798 4.340 0.000 0.000 0.273 525 L C -0.198 176.525 176.870 -0.244 0.000 1.195 525 L CA 0.514 55.043 54.840 -0.518 0.000 0.882 525 L CB 0.023 41.440 42.059 -1.071 0.000 1.133 525 L HN 0.638 nan 8.230 nan 0.000 0.483 526 A N 4.657 127.487 122.820 0.018 0.000 2.488 526 A HA 0.790 5.110 4.320 0.000 0.000 0.295 526 A C -0.885 176.959 177.584 0.433 0.000 1.045 526 A CA -0.465 51.702 52.037 0.216 0.000 0.703 526 A CB 0.840 19.891 19.000 0.084 0.000 1.271 526 A HN 0.548 nan 8.150 nan 0.000 0.400 527 I N 1.730 122.533 120.570 0.389 0.000 2.437 527 I HA 0.524 4.694 4.170 0.000 0.000 0.298 527 I C -0.565 175.648 176.117 0.159 0.000 0.984 527 I CA -0.909 60.590 61.300 0.332 0.000 1.214 527 I CB 1.972 40.162 38.000 0.317 0.000 1.365 527 I HN 0.327 nan 8.210 nan 0.000 0.469 528 V N 4.544 124.472 119.914 0.023 0.000 2.444 528 V HA 0.549 4.669 4.120 0.000 0.000 0.294 528 V C 0.032 176.046 176.094 -0.132 0.000 1.022 528 V CA -0.365 61.885 62.300 -0.083 0.000 0.850 528 V CB 1.826 33.501 31.823 -0.247 0.000 0.992 528 V HN 0.918 nan 8.190 nan 0.000 0.426 529 T N 1.351 115.896 114.554 -0.015 0.000 2.887 529 T HA 0.588 4.938 4.350 0.000 0.000 0.292 529 T C -0.365 174.356 174.700 0.035 0.000 1.087 529 T CA -0.848 61.243 62.100 -0.015 0.000 1.009 529 T CB 1.837 70.719 68.868 0.025 0.000 1.203 529 T HN 0.763 nan 8.240 nan 0.000 0.518 530 Q N 1.129 120.935 119.800 0.011 0.000 2.414 530 Q HA 0.012 4.352 4.340 0.000 0.000 0.288 530 Q C -0.627 175.406 176.000 0.056 0.000 1.086 530 Q CA -0.651 55.170 55.803 0.030 0.000 0.943 530 Q CB 0.654 29.355 28.738 -0.062 0.000 1.282 530 Q HN 0.778 nan 8.270 nan 0.000 0.438 531 W N 3.516 124.782 121.300 -0.057 0.000 2.316 531 W HA 0.385 5.045 4.660 0.000 0.000 0.311 531 W C -1.569 174.929 176.519 -0.035 0.000 1.217 531 W CA -1.122 56.196 57.345 -0.045 0.000 1.199 531 W CB 1.257 30.719 29.460 0.003 0.000 1.202 531 W HN 0.660 nan 8.180 nan 0.000 0.528 532 C N 6.179 124.970 119.300 -0.850 0.000 2.239 532 C HA 0.168 4.628 4.460 0.000 0.000 0.323 532 C C 0.420 175.077 174.990 -0.554 0.000 1.205 532 C CA -0.534 58.219 59.018 -0.440 0.000 1.584 532 C CB 0.087 27.638 27.740 -0.316 0.000 2.201 532 C HN 0.573 nan 8.230 nan 0.000 0.475 533 E N 1.699 121.896 120.200 -0.005 0.000 2.366 533 E HA 0.556 4.907 4.350 0.000 0.000 0.266 533 E C 0.836 177.486 176.600 0.084 0.000 1.051 533 E CA 1.681 58.165 56.400 0.140 0.000 0.884 533 E CB 0.685 30.555 29.700 0.283 0.000 1.006 533 E HN 1.043 nan 8.360 nan 0.000 0.417 534 G N 1.990 110.860 108.800 0.117 0.000 2.475 534 G HA2 -0.098 3.862 3.960 0.000 0.000 0.223 534 G HA3 -0.098 3.862 3.960 0.000 0.000 0.223 534 G C -0.361 174.600 174.900 0.101 0.000 1.201 534 G CA -0.198 44.991 45.100 0.149 0.000 0.962 534 G HN 0.801 nan 8.290 nan 0.000 0.586 535 S N -1.376 114.450 115.700 0.209 0.000 2.656 535 S HA 0.774 5.244 4.470 0.000 0.000 0.273 535 S C 0.164 174.948 174.600 0.307 0.000 1.168 535 S CA 0.365 58.646 58.200 0.136 0.000 0.817 535 S CB 1.375 64.546 63.200 -0.049 0.000 1.146 535 S HN 2.067 nan 8.310 nan 0.000 0.475 536 S N 0.876 116.740 115.700 0.273 0.000 2.576 536 S HA 0.239 4.709 4.470 0.000 0.000 0.276 536 S C 1.182 175.931 174.600 0.249 0.000 1.339 536 S CA -0.486 57.804 58.200 0.151 0.000 1.039 536 S CB 0.287 63.482 63.200 -0.008 0.000 0.902 536 S HN 0.600 nan 8.310 nan 0.000 0.516 537 L N 2.434 123.727 121.223 0.116 0.000 2.043 537 L HA -0.088 4.252 4.340 0.000 0.000 0.212 537 L C 2.083 179.033 176.870 0.133 0.000 1.075 537 L CA 2.059 56.971 54.840 0.120 0.000 0.752 537 L CB -1.611 40.435 42.059 -0.021 0.000 0.891 537 L HN 0.938 nan 8.230 nan 0.000 0.432 538 Y N -0.580 119.740 120.300 0.033 0.000 2.081 538 Y HA -0.367 4.183 4.550 0.000 0.000 0.280 538 Y C 2.873 178.835 175.900 0.104 0.000 1.163 538 Y CA 2.431 60.603 58.100 0.120 0.000 1.135 538 Y CB -0.556 37.994 38.460 0.150 0.000 0.970 538 Y HN 0.433 nan 8.280 nan 0.000 0.498 539 H N -0.924 118.275 119.070 0.216 0.000 2.290 539 H HA -0.212 4.344 4.556 0.000 0.000 0.298 539 H C 2.211 177.502 175.328 -0.062 0.000 1.087 539 H CA 2.224 58.322 56.048 0.084 0.000 1.291 539 H CB -0.372 29.427 29.762 0.062 0.000 1.369 539 H HN 0.496 nan 8.280 nan 0.000 0.492 540 H N -0.153 118.944 119.070 0.044 0.000 2.289 540 H HA -0.151 4.405 4.556 0.000 0.000 0.296 540 H C 2.535 177.764 175.328 -0.165 0.000 1.091 540 H CA 1.535 57.573 56.048 -0.016 0.000 1.274 540 H CB -0.063 29.827 29.762 0.214 0.000 1.364 540 H HN 0.255 nan 8.280 nan 0.000 0.490 541 L N 0.205 121.347 121.223 -0.133 0.000 2.023 541 L HA -0.141 4.199 4.340 0.000 0.000 0.205 541 L C 2.243 178.811 176.870 -0.503 0.000 1.073 541 L CA 1.770 56.370 54.840 -0.400 0.000 0.745 541 L CB -0.754 40.885 42.059 -0.700 0.000 0.900 541 L HN 0.406 nan 8.230 nan 0.000 0.435 542 H N -2.357 116.545 119.070 -0.281 0.000 2.654 542 H HA 0.259 4.815 4.556 0.000 0.000 0.264 542 H C 1.604 176.765 175.328 -0.279 0.000 0.954 542 H CA 0.188 56.034 56.048 -0.336 0.000 1.199 542 H CB 1.076 30.494 29.762 -0.575 0.000 1.446 542 H HN 0.152 nan 8.280 nan 0.000 0.516 543 I N 1.092 121.516 120.570 -0.243 0.000 3.649 543 I HA -0.050 4.120 4.170 0.000 0.000 0.234 543 I C 2.494 178.450 176.117 -0.268 0.000 1.053 543 I CA 0.364 61.523 61.300 -0.234 0.000 1.538 543 I CB -1.081 36.754 38.000 -0.274 0.000 1.445 543 I HN 0.064 nan 8.210 nan 0.000 0.464 544 I N -0.211 120.105 120.570 -0.424 0.000 3.001 544 I HA -0.008 4.162 4.170 0.000 0.000 0.268 544 I C -0.045 175.964 176.117 -0.181 0.000 1.267 544 I CA 0.642 61.778 61.300 -0.274 0.000 1.472 544 I CB -0.650 37.180 38.000 -0.283 0.000 1.089 544 I HN 0.406 nan 8.210 nan 0.000 0.468 545 E N 1.290 121.381 120.200 -0.181 0.000 2.320 545 E HA -0.159 4.191 4.350 0.000 0.000 0.234 545 E C -0.376 176.131 176.600 -0.155 0.000 1.183 545 E CA 0.556 56.871 56.400 -0.142 0.000 0.713 545 E CB -2.265 27.371 29.700 -0.106 0.000 1.226 545 E HN 0.566 nan 8.360 nan 0.000 0.382 546 T N 1.398 115.846 114.554 -0.175 0.000 2.793 546 T HA 0.046 4.396 4.350 0.000 0.000 0.289 546 T C 0.497 174.922 174.700 -0.458 0.000 0.956 546 T CA 0.333 62.233 62.100 -0.334 0.000 1.177 546 T CB 0.497 69.128 68.868 -0.395 0.000 0.897 546 T HN 0.127 nan 8.240 nan 0.000 0.533 547 K N 4.065 124.243 120.400 -0.369 0.000 2.273 547 K HA 0.325 4.645 4.320 0.000 0.000 0.287 547 K C -0.496 175.921 176.600 -0.305 0.000 1.089 547 K CA -0.330 55.809 56.287 -0.246 0.000 0.909 547 K CB 0.186 32.602 32.500 -0.141 0.000 1.123 547 K HN 0.409 nan 8.250 nan 0.000 0.473 548 F N 1.462 121.373 119.950 -0.065 0.000 2.362 548 F HA 0.248 4.775 4.527 0.000 0.000 0.311 548 F C 0.943 176.708 175.800 -0.058 0.000 1.161 548 F CA -0.463 57.495 58.000 -0.069 0.000 1.085 548 F CB 0.826 39.772 39.000 -0.091 0.000 1.311 548 F HN 0.376 nan 8.300 nan 0.000 0.524 549 E N 0.310 120.619 120.200 0.182 0.000 2.212 549 E HA 0.177 4.527 4.350 0.000 0.000 0.270 549 E C 0.550 177.179 176.600 0.048 0.000 0.956 549 E CA -0.786 55.660 56.400 0.076 0.000 0.825 549 E CB 1.673 31.402 29.700 0.049 0.000 1.167 549 E HN 0.514 nan 8.360 nan 0.000 0.400 550 M N 1.634 121.245 119.600 0.017 0.000 2.108 550 M HA -0.194 4.286 4.480 0.000 0.000 0.257 550 M C 1.411 177.704 176.300 -0.011 0.000 1.071 550 M CA 1.782 57.080 55.300 -0.004 0.000 1.093 550 M CB -0.311 32.284 32.600 -0.009 0.000 1.345 550 M HN 0.636 nan 8.290 nan 0.000 0.403 551 I N -0.653 119.915 120.570 -0.004 0.000 2.286 551 I HA -0.254 3.916 4.170 0.000 0.000 0.248 551 I C 2.387 178.492 176.117 -0.021 0.000 1.115 551 I CA 1.348 62.643 61.300 -0.008 0.000 1.392 551 I CB -0.852 37.147 38.000 -0.001 0.000 1.065 551 I HN 0.205 nan 8.210 nan 0.000 0.418 552 K N 0.527 120.916 120.400 -0.019 0.000 2.076 552 K HA 0.060 4.380 4.320 0.000 0.000 0.204 552 K C 2.122 178.635 176.600 -0.146 0.000 1.051 552 K CA 1.163 57.416 56.287 -0.058 0.000 0.949 552 K CB -0.301 32.207 32.500 0.013 0.000 0.726 552 K HN 0.277 nan 8.250 nan 0.000 0.443 553 L N 0.517 121.669 121.223 -0.118 0.000 2.046 553 L HA -0.147 4.193 4.340 0.000 0.000 0.208 553 L C 2.427 179.228 176.870 -0.116 0.000 1.077 553 L CA 0.987 55.734 54.840 -0.156 0.000 0.747 553 L CB -0.355 41.655 42.059 -0.082 0.000 0.896 553 L HN 0.073 nan 8.230 nan 0.000 0.432 554 I N -0.129 120.401 120.570 -0.067 0.000 2.286 554 I HA -0.306 3.864 4.170 0.000 0.000 0.248 554 I C 2.187 178.286 176.117 -0.031 0.000 1.115 554 I CA 1.400 62.678 61.300 -0.035 0.000 1.392 554 I CB -0.233 37.757 38.000 -0.017 0.000 1.065 554 I HN 0.280 nan 8.210 nan 0.000 0.418 555 D N 1.037 121.406 120.400 -0.052 0.000 2.117 555 D HA -0.163 4.477 4.640 0.000 0.000 0.197 555 D C 2.135 178.399 176.300 -0.060 0.000 0.987 555 D CA 1.395 55.367 54.000 -0.047 0.000 0.829 555 D CB -0.045 40.721 40.800 -0.057 0.000 0.961 555 D HN 0.269 nan 8.370 nan 0.000 0.460 556 I N 0.430 120.927 120.570 -0.122 0.000 2.208 556 I HA -0.276 3.894 4.170 0.000 0.000 0.245 556 I C 2.451 178.537 176.117 -0.052 0.000 1.097 556 I CA 1.107 62.325 61.300 -0.138 0.000 1.363 556 I CB -0.304 37.535 38.000 -0.267 0.000 1.051 556 I HN 0.034 nan 8.210 nan 0.000 0.413 557 A N 0.664 123.466 122.820 -0.031 0.000 1.858 557 A HA -0.255 4.065 4.320 0.000 0.000 0.216 557 A C 2.478 180.181 177.584 0.197 0.000 1.190 557 A CA 1.780 53.859 52.037 0.071 0.000 0.617 557 A CB -0.685 18.339 19.000 0.039 0.000 0.827 557 A HN 0.320 nan 8.150 nan 0.000 0.443 558 R N -0.476 120.089 120.500 0.109 0.000 2.080 558 R HA -0.207 4.133 4.340 0.000 0.000 0.236 558 R C 2.454 178.797 176.300 0.072 0.000 1.137 558 R CA 2.085 58.241 56.100 0.093 0.000 0.943 558 R CB -0.403 29.926 30.300 0.049 0.000 0.846 558 R HN 0.728 nan 8.270 nan 0.000 0.431 559 Q N -0.845 118.982 119.800 0.045 0.000 2.096 559 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 559 Q C 2.048 178.067 176.000 0.031 0.000 0.982 559 Q CA 2.194 58.017 55.803 0.034 0.000 0.850 559 Q CB -0.116 28.630 28.738 0.014 0.000 0.901 559 Q HN 0.429 nan 8.270 nan 0.000 0.422 560 T N 1.092 115.685 114.554 0.065 0.000 2.708 560 T HA -0.176 4.174 4.350 0.000 0.000 0.266 560 T C 1.963 176.669 174.700 0.010 0.000 1.037 560 T CA 1.309 63.460 62.100 0.085 0.000 1.146 560 T CB -0.368 68.625 68.868 0.209 0.000 0.865 560 T HN 0.411 nan 8.240 nan 0.000 0.435 561 A N 1.253 124.125 122.820 0.087 0.000 1.940 561 A HA -0.205 4.115 4.320 0.000 0.000 0.219 561 A C 2.302 179.738 177.584 -0.247 0.000 1.176 561 A CA 2.003 53.920 52.037 -0.199 0.000 0.631 561 A CB -0.760 18.226 19.000 -0.024 0.000 0.814 561 A HN 0.412 nan 8.150 nan 0.000 0.446 562 Q N -0.147 119.588 119.800 -0.109 0.000 2.050 562 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 562 Q C 1.987 177.849 176.000 -0.230 0.000 0.980 562 Q CA 2.266 58.015 55.803 -0.090 0.000 0.840 562 Q CB -1.067 27.691 28.738 0.034 0.000 0.898 562 Q HN 0.494 nan 8.270 nan 0.000 0.424 563 G N -0.444 108.210 108.800 -0.243 0.000 2.443 563 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 563 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 563 G C 1.237 175.931 174.900 -0.342 0.000 1.131 563 G CA 0.838 45.746 45.100 -0.320 0.000 0.775 563 G HN 0.248 nan 8.290 nan 0.000 0.547 564 M N 0.697 119.956 119.600 -0.568 0.000 2.200 564 M HA 0.044 4.524 4.480 0.000 0.000 0.265 564 M C 1.986 177.738 176.300 -0.913 0.000 1.066 564 M CA 0.831 55.544 55.300 -0.978 0.000 1.127 564 M CB -0.827 30.606 32.600 -1.945 0.000 1.379 564 M HN 0.140 nan 8.290 nan 0.000 0.420 565 D N -0.274 119.746 120.400 -0.633 0.000 2.104 565 D HA -0.223 4.417 4.640 0.000 0.000 0.194 565 D C 1.972 178.158 176.300 -0.190 0.000 0.994 565 D CA 1.315 55.142 54.000 -0.289 0.000 0.830 565 D CB -0.262 40.461 40.800 -0.129 0.000 0.959 565 D HN 0.364 nan 8.370 nan 0.000 0.452 566 Y N 0.872 120.979 120.300 -0.322 0.000 2.128 566 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 566 Y C 2.286 178.081 175.900 -0.175 0.000 1.154 566 Y CA 1.609 59.548 58.100 -0.269 0.000 1.149 566 Y CB -0.421 37.738 38.460 -0.502 0.000 0.976 566 Y HN 0.006 nan 8.280 nan 0.000 0.505 567 L N -0.929 120.246 121.223 -0.080 0.000 2.042 567 L HA -0.306 4.034 4.340 0.000 0.000 0.210 567 L C 2.450 179.338 176.870 0.031 0.000 1.076 567 L CA 1.938 56.773 54.840 -0.008 0.000 0.749 567 L CB -0.720 41.377 42.059 0.064 0.000 0.893 567 L HN 0.418 nan 8.230 nan 0.000 0.432 568 H N -1.213 117.740 119.070 -0.196 0.000 2.363 568 H HA -0.066 4.490 4.556 0.000 0.000 0.301 568 H C 2.327 177.476 175.328 -0.298 0.000 1.074 568 H CA 0.576 56.432 56.048 -0.319 0.000 1.354 568 H CB 0.181 29.615 29.762 -0.546 0.000 1.397 568 H HN 0.387 nan 8.280 nan 0.000 0.516 569 A N 1.649 124.387 122.820 -0.136 0.000 1.917 569 A HA -0.203 4.117 4.320 0.000 0.000 0.219 569 A C 1.863 179.357 177.584 -0.150 0.000 1.182 569 A CA 1.631 53.577 52.037 -0.151 0.000 0.633 569 A CB -0.260 18.637 19.000 -0.172 0.000 0.819 569 A HN 0.322 nan 8.150 nan 0.000 0.448 570 K N -0.581 119.686 120.400 -0.221 0.000 2.469 570 K HA 0.235 4.555 4.320 0.000 0.000 0.201 570 K C 0.467 177.033 176.600 -0.055 0.000 1.028 570 K CA 0.541 56.717 56.287 -0.186 0.000 1.170 570 K CB 0.142 32.444 32.500 -0.330 0.000 0.874 570 K HN 0.316 nan 8.250 nan 0.000 0.507 571 S N 0.594 116.313 115.700 0.031 0.000 3.586 571 S HA -0.156 4.314 4.470 0.000 0.000 0.309 571 S C 0.004 174.712 174.600 0.180 0.000 1.195 571 S CA 0.175 58.476 58.200 0.169 0.000 0.895 571 S CB -1.159 62.107 63.200 0.111 0.000 0.983 571 S HN 0.305 nan 8.310 nan 0.000 0.563 572 I N 1.750 122.427 120.570 0.178 0.000 2.365 572 I HA 0.489 4.659 4.170 0.000 0.000 0.291 572 I C 0.357 176.686 176.117 0.352 0.000 1.004 572 I CA -0.200 61.217 61.300 0.196 0.000 1.311 572 I CB 1.357 39.446 38.000 0.148 0.000 1.401 572 I HN 0.220 nan 8.210 nan 0.000 0.491 573 I N 5.240 125.974 120.570 0.273 0.000 2.378 573 I HA 0.204 4.374 4.170 0.000 0.000 0.291 573 I C 1.138 177.397 176.117 0.236 0.000 0.992 573 I CA -0.545 60.948 61.300 0.321 0.000 1.154 573 I CB 1.396 39.507 38.000 0.185 0.000 1.315 573 I HN 0.658 nan 8.210 nan 0.000 0.448 574 H N 6.838 126.024 119.070 0.194 0.000 2.363 574 H HA 0.021 4.577 4.556 0.000 0.000 0.301 574 H C 0.898 176.208 175.328 -0.030 0.000 1.074 574 H CA 1.475 57.546 56.048 0.037 0.000 1.354 574 H CB 0.447 30.182 29.762 -0.045 0.000 1.397 574 H HN 0.591 nan 8.280 nan 0.000 0.516 575 R N -0.362 120.270 120.500 0.221 0.000 4.000 575 R HA -0.212 4.128 4.340 0.000 0.000 0.362 575 R C -0.389 175.997 176.300 0.142 0.000 1.183 575 R CA 1.163 57.318 56.100 0.092 0.000 1.011 575 R CB -1.480 28.621 30.300 -0.331 0.000 1.501 575 R HN 0.350 nan 8.270 nan 0.000 0.553 576 D N -0.616 119.976 120.400 0.320 0.000 2.936 576 D HA 0.142 4.782 4.640 0.000 0.000 0.297 576 D C -0.495 175.773 176.300 -0.054 0.000 1.677 576 D CA -0.274 53.824 54.000 0.164 0.000 0.821 576 D CB 0.400 41.231 40.800 0.052 0.000 1.358 576 D HN 0.126 nan 8.370 nan 0.000 0.448 577 L N 2.020 123.113 121.223 -0.217 0.000 2.540 577 L HA 0.146 4.486 4.340 0.000 0.000 0.276 577 L C -0.031 176.575 176.870 -0.440 0.000 1.212 577 L CA 1.052 55.602 54.840 -0.484 0.000 0.893 577 L CB 0.050 41.967 42.059 -0.235 0.000 1.138 577 L HN 0.202 nan 8.230 nan 0.000 0.491 578 K N 0.427 120.438 120.400 -0.649 0.000 2.685 578 K HA 0.155 4.476 4.320 0.000 0.000 0.290 578 K C 0.256 176.449 176.600 -0.677 0.000 1.018 578 K CA -0.258 55.333 56.287 -1.159 0.000 0.860 578 K CB 0.810 32.126 32.500 -1.973 0.000 1.498 578 K HN 0.343 nan 8.250 nan 0.000 0.390 579 S N 0.101 115.551 115.700 -0.417 0.000 2.442 579 S HA -0.145 4.325 4.470 0.000 0.000 0.236 579 S C 1.083 175.584 174.600 -0.165 0.000 1.007 579 S CA 0.970 59.108 58.200 -0.103 0.000 0.965 579 S CB -0.599 62.736 63.200 0.226 0.000 0.773 579 S HN 0.583 nan 8.310 nan 0.000 0.504 580 N N 2.584 121.100 118.700 -0.307 0.000 2.289 580 N HA -0.006 4.734 4.740 0.000 0.000 0.184 580 N C 0.590 175.756 175.510 -0.573 0.000 1.016 580 N CA 0.947 53.777 53.050 -0.367 0.000 0.872 580 N CB -0.383 37.819 38.487 -0.475 0.000 0.973 580 N HN 0.459 nan 8.380 nan 0.000 0.433 581 N N 0.399 118.734 118.700 -0.608 0.000 2.230 581 N HA 0.195 4.935 4.740 0.000 0.000 0.202 581 N C -0.364 174.688 175.510 -0.764 0.000 1.119 581 N CA 0.076 52.727 53.050 -0.664 0.000 0.851 581 N CB 0.912 39.152 38.487 -0.411 0.000 0.990 581 N HN 0.223 nan 8.380 nan 0.000 0.497 582 I N 1.269 121.394 120.570 -0.741 0.000 2.405 582 I HA 0.276 4.446 4.170 0.000 0.000 0.280 582 I C -0.763 175.078 176.117 -0.460 0.000 1.027 582 I CA -0.612 60.408 61.300 -0.467 0.000 1.161 582 I CB 0.322 38.167 38.000 -0.257 0.000 1.300 582 I HN -0.223 nan 8.210 nan 0.000 0.463 583 F N 5.930 125.867 119.950 -0.022 0.000 2.394 583 F HA 0.361 4.888 4.527 0.000 0.000 0.340 583 F C 0.360 176.172 175.800 0.020 0.000 1.105 583 F CA -0.596 57.401 58.000 -0.006 0.000 1.124 583 F CB 1.008 39.973 39.000 -0.059 0.000 1.145 583 F HN 0.289 nan 8.300 nan 0.000 0.505 584 L N 4.962 126.313 121.223 0.215 0.000 2.353 584 L HA 0.187 4.527 4.340 0.000 0.000 0.269 584 L C -0.018 176.945 176.870 0.155 0.000 1.085 584 L CA -0.302 54.613 54.840 0.126 0.000 0.938 584 L CB -0.176 41.906 42.059 0.038 0.000 1.312 584 L HN 0.683 nan 8.230 nan 0.000 0.429 585 H N 5.482 124.585 119.070 0.055 0.000 2.722 585 H HA 0.009 4.565 4.556 0.000 0.000 0.328 585 H C 0.049 175.399 175.328 0.037 0.000 1.067 585 H CA 0.128 56.192 56.048 0.026 0.000 1.447 585 H CB 1.012 30.774 29.762 0.000 0.000 1.469 585 H HN 0.550 nan 8.280 nan 0.000 0.544 586 E N 3.372 123.268 120.200 -0.506 0.000 2.660 586 E HA -0.240 4.110 4.350 0.000 0.000 0.260 586 E C -0.106 176.421 176.600 -0.122 0.000 1.122 586 E CA 1.232 57.427 56.400 -0.343 0.000 0.755 586 E CB -1.268 28.138 29.700 -0.490 0.000 1.345 586 E HN 0.867 nan 8.360 nan 0.000 0.421 587 D N -1.847 118.538 120.400 -0.025 0.000 2.882 587 D HA -0.241 4.399 4.640 0.000 0.000 0.229 587 D C 0.929 177.218 176.300 -0.018 0.000 1.167 587 D CA 1.585 55.599 54.000 0.023 0.000 0.759 587 D CB -1.204 39.645 40.800 0.081 0.000 1.088 587 D HN 0.498 nan 8.370 nan 0.000 0.425 588 L N -5.676 115.517 121.223 -0.050 0.000 4.013 588 L HA 0.312 4.652 4.340 0.000 0.000 0.387 588 L C -0.154 176.698 176.870 -0.030 0.000 1.204 588 L CA -0.280 54.531 54.840 -0.047 0.000 1.313 588 L CB 0.403 42.442 42.059 -0.034 0.000 1.538 588 L HN -0.158 nan 8.230 nan 0.000 0.625 589 T N 0.516 115.071 114.554 0.001 0.000 2.928 589 T HA 0.650 5.000 4.350 0.000 0.000 0.296 589 T C -0.402 174.339 174.700 0.069 0.000 1.000 589 T CA -0.495 61.634 62.100 0.048 0.000 0.989 589 T CB 2.791 71.729 68.868 0.116 0.000 1.005 589 T HN -0.084 nan 8.240 nan 0.000 0.442 590 V N 4.794 124.731 119.914 0.037 0.000 2.498 590 V HA 0.371 4.492 4.120 0.000 0.000 0.279 590 V C -0.088 176.049 176.094 0.071 0.000 1.048 590 V CA -0.348 61.974 62.300 0.037 0.000 0.967 590 V CB 0.825 32.646 31.823 -0.004 0.000 0.988 590 V HN 0.657 nan 8.190 nan 0.000 0.473 591 K N 6.224 126.688 120.400 0.107 0.000 2.413 591 K HA 0.551 4.872 4.320 0.000 0.000 0.257 591 K C -0.868 175.826 176.600 0.157 0.000 0.946 591 K CA -0.516 55.851 56.287 0.133 0.000 0.823 591 K CB 2.495 35.078 32.500 0.138 0.000 1.109 591 K HN 0.455 nan 8.250 nan 0.000 0.427 592 I N 0.969 121.614 120.570 0.123 0.000 2.441 592 I HA 0.257 4.427 4.170 0.000 0.000 0.287 592 I C 0.800 177.065 176.117 0.246 0.000 1.049 592 I CA 0.112 61.457 61.300 0.075 0.000 1.381 592 I CB 1.194 39.200 38.000 0.011 0.000 1.409 592 I HN 0.794 nan 8.210 nan 0.000 0.523 593 G N 4.745 113.668 108.800 0.205 0.000 4.101 593 G HA2 0.211 4.171 3.960 0.000 0.000 0.262 593 G HA3 0.211 4.171 3.960 0.000 0.000 0.262 593 G C -1.336 173.695 174.900 0.219 0.000 1.181 593 G CA -0.240 45.083 45.100 0.371 0.000 0.640 593 G HN 0.526 nan 8.290 nan 0.000 0.467 594 D N 0.625 120.907 120.400 -0.196 0.000 2.890 594 D HA 0.349 4.989 4.640 0.000 0.000 0.233 594 D C -1.022 174.891 176.300 -0.644 0.000 1.306 594 D CA -0.441 53.447 54.000 -0.186 0.000 0.929 594 D CB 1.496 42.253 40.800 -0.071 0.000 1.512 594 D HN 0.061 nan 8.370 nan 0.000 0.568 595 F N 1.420 121.269 119.950 -0.169 0.000 2.831 595 F HA 0.337 4.865 4.527 0.000 0.000 0.355 595 F C 1.335 177.026 175.800 -0.182 0.000 1.341 595 F CA -0.703 57.143 58.000 -0.256 0.000 1.201 595 F CB 1.667 40.557 39.000 -0.183 0.000 1.058 595 F HN 0.363 nan 8.300 nan 0.000 0.514 596 G N 2.392 111.126 108.800 -0.111 0.000 2.741 596 G HA2 0.480 4.441 3.960 0.000 0.000 0.301 596 G HA3 0.480 4.441 3.960 0.000 0.000 0.301 596 G C -0.558 174.300 174.900 -0.071 0.000 0.834 596 G CA 0.035 45.114 45.100 -0.035 0.000 1.683 596 G HN 0.370 nan 8.290 nan 0.000 0.506 597 L N -0.905 120.296 121.223 -0.036 0.000 3.064 597 L HA 0.955 5.295 4.340 0.000 0.000 0.282 597 L C -0.445 176.403 176.870 -0.038 0.000 1.045 597 L CA -1.577 53.212 54.840 -0.084 0.000 0.986 597 L CB 0.930 42.898 42.059 -0.151 0.000 1.571 597 L HN 0.372 nan 8.230 nan 0.000 0.377 598 A N -0.574 122.220 122.820 -0.042 0.000 2.337 598 A HA 0.894 5.214 4.320 0.000 0.000 0.331 598 A C -0.466 177.120 177.584 0.003 0.000 1.137 598 A CA -0.031 51.990 52.037 -0.026 0.000 0.807 598 A CB 1.460 20.435 19.000 -0.042 0.000 1.250 598 A HN 0.975 nan 8.150 nan 0.000 0.468 599 T N 0.288 114.837 114.554 -0.007 0.000 2.893 599 T HA 0.585 4.936 4.350 0.000 0.000 0.293 599 T C -0.241 174.452 174.700 -0.012 0.000 1.027 599 T CA 0.523 62.625 62.100 0.004 0.000 0.988 599 T CB 0.539 69.402 68.868 -0.008 0.000 1.043 599 T HN 2.208 nan 8.240 nan 0.000 0.461 616 S N 2.391 118.179 115.700 0.147 0.000 2.404 616 S HA 0.541 5.011 4.470 0.000 0.000 0.309 616 S C 1.531 176.359 174.600 0.380 0.000 1.076 616 S CA -0.455 57.904 58.200 0.266 0.000 1.095 616 S CB 0.741 64.046 63.200 0.174 0.000 0.972 616 S HN 0.937 nan 8.310 nan 0.000 0.484 617 I N 1.455 122.216 120.570 0.318 0.000 2.265 617 I HA 0.113 4.283 4.170 0.000 0.000 0.225 617 I C 1.653 177.913 176.117 0.237 0.000 1.061 617 I CA 0.309 61.744 61.300 0.225 0.000 1.357 617 I CB -0.514 37.568 38.000 0.136 0.000 1.150 617 I HN 0.636 nan 8.210 nan 0.000 0.402 618 L N -2.135 119.182 121.223 0.156 0.000 2.260 618 L HA -0.226 4.114 4.340 0.000 0.000 0.472 618 L C 0.857 177.560 176.870 -0.277 0.000 0.712 618 L CA 1.758 56.556 54.840 -0.070 0.000 3.149 618 L CB -1.425 40.511 42.059 -0.204 0.000 0.710 618 L HN 0.694 nan 8.230 nan 0.000 0.750 619 W N -0.186 121.206 121.300 0.154 0.000 2.870 619 W HA 0.465 5.125 4.660 0.000 0.000 0.358 619 W C 0.685 177.396 176.519 0.321 0.000 1.043 619 W CA -0.365 57.088 57.345 0.181 0.000 1.692 619 W CB 0.050 29.577 29.460 0.110 0.000 1.100 619 W HN 0.072 nan 8.180 nan 0.000 0.557 620 M N 0.955 120.806 119.600 0.419 0.000 2.185 620 M HA 0.346 4.826 4.480 0.000 0.000 0.357 620 M C 0.719 177.008 176.300 -0.019 0.000 1.260 620 M CA -0.031 55.410 55.300 0.236 0.000 1.124 620 M CB 1.129 33.810 32.600 0.134 0.000 1.600 620 M HN -0.214 nan 8.290 nan 0.000 0.467 621 A N 5.666 128.306 122.820 -0.301 0.000 2.425 621 A HA 0.294 4.614 4.320 0.000 0.000 0.242 621 A C -1.864 175.425 177.584 -0.492 0.000 1.077 621 A CA -1.239 50.255 52.037 -0.905 0.000 0.781 621 A CB -0.350 18.282 19.000 -0.612 0.000 1.020 621 A HN 0.632 nan 8.150 nan 0.000 0.494 622 P HA -0.262 nan 4.420 nan 0.000 0.214 622 P C 1.057 178.210 177.300 -0.244 0.000 1.169 622 P CA 2.212 65.131 63.100 -0.301 0.000 0.908 622 P CB -0.061 31.474 31.700 -0.275 0.000 0.791 623 E N -0.741 119.318 120.200 -0.236 0.000 2.108 623 E HA -0.197 4.153 4.350 0.000 0.000 0.203 623 E C 1.863 178.328 176.600 -0.226 0.000 1.022 623 E CA 1.570 57.850 56.400 -0.200 0.000 0.823 623 E CB -1.539 28.053 29.700 -0.179 0.000 0.744 623 E HN 0.071 nan 8.360 nan 0.000 0.456 624 V N 1.514 121.263 119.914 -0.276 0.000 2.307 624 V HA -0.242 3.878 4.120 0.000 0.000 0.245 624 V C 2.366 178.340 176.094 -0.200 0.000 1.045 624 V CA 1.474 63.572 62.300 -0.337 0.000 1.024 624 V CB -0.501 31.095 31.823 -0.379 0.000 0.651 624 V HN 0.293 nan 8.190 nan 0.000 0.449 625 I N 1.032 121.510 120.570 -0.152 0.000 2.113 625 I HA -0.235 3.935 4.170 0.000 0.000 0.242 625 I C 1.844 177.909 176.117 -0.086 0.000 1.064 625 I CA 1.821 63.063 61.300 -0.096 0.000 1.320 625 I CB -0.762 37.170 38.000 -0.113 0.000 1.028 625 I HN 0.475 nan 8.210 nan 0.000 0.406 626 R N 1.668 122.100 120.500 -0.114 0.000 3.956 626 R HA 0.237 4.577 4.340 0.000 0.000 0.237 626 R C 0.298 176.548 176.300 -0.084 0.000 1.552 626 R CA -0.170 55.876 56.100 -0.089 0.000 1.529 626 R CB -0.199 30.035 30.300 -0.110 0.000 1.376 626 R HN 0.191 nan 8.270 nan 0.000 0.733 627 M N 2.889 122.448 119.600 -0.068 0.000 3.510 627 M HA -0.121 4.359 4.480 0.000 0.000 0.156 627 M C 0.107 176.376 176.300 -0.051 0.000 1.634 627 M CA 1.037 56.297 55.300 -0.066 0.000 1.676 627 M CB -0.587 31.994 32.600 -0.032 0.000 1.498 627 M HN 0.534 nan 8.290 nan 0.000 0.455 628 Q N 1.805 121.569 119.800 -0.061 0.000 2.566 628 Q HA 0.358 4.699 4.340 0.000 0.000 0.221 628 Q C -1.054 174.917 176.000 -0.048 0.000 1.195 628 Q CA -0.275 55.500 55.803 -0.047 0.000 0.967 628 Q CB 0.303 29.013 28.738 -0.046 0.000 1.337 628 Q HN 0.493 nan 8.270 nan 0.000 0.553 629 D N -0.100 120.278 120.400 -0.037 0.000 4.073 629 D HA -0.104 4.536 4.640 0.000 0.000 0.310 629 D C -0.551 175.735 176.300 -0.023 0.000 1.099 629 D CA -0.544 53.437 54.000 -0.031 0.000 0.966 629 D CB -0.075 40.702 40.800 -0.039 0.000 2.525 629 D HN 0.279 nan 8.370 nan 0.000 0.577 630 K N -0.304 120.087 120.400 -0.014 0.000 1.987 630 K HA -0.136 4.184 4.320 0.000 0.000 0.216 630 K C 0.282 176.889 176.600 0.011 0.000 1.051 630 K CA 1.556 57.842 56.287 -0.000 0.000 0.942 630 K CB -0.453 32.046 32.500 -0.001 0.000 0.722 630 K HN 0.420 nan 8.250 nan 0.000 0.444 631 N N 0.189 118.889 118.700 0.001 0.000 2.558 631 N HA 0.117 4.857 4.740 0.000 0.000 0.242 631 N C -2.233 173.260 175.510 -0.028 0.000 0.979 631 N CA -1.511 51.551 53.050 0.019 0.000 0.931 631 N CB 1.614 40.112 38.487 0.018 0.000 1.122 631 N HN -0.115 nan 8.380 nan 0.000 0.508 632 P HA 0.007 nan 4.420 nan 0.000 0.221 632 P C -0.525 176.643 177.300 -0.219 0.000 1.155 632 P CA 0.663 63.642 63.100 -0.202 0.000 0.812 632 P CB 0.164 31.661 31.700 -0.339 0.000 0.801 633 Y N 0.895 121.186 120.300 -0.015 0.000 2.442 633 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 633 Y C 1.470 177.343 175.900 -0.046 0.000 1.129 633 Y CA 0.498 58.597 58.100 -0.001 0.000 1.365 633 Y CB 0.344 38.814 38.460 0.017 0.000 1.233 633 Y HN -0.014 nan 8.280 nan 0.000 0.529 634 S N 1.928 117.698 115.700 0.116 0.000 2.661 634 S HA 0.362 4.832 4.470 0.000 0.000 0.268 634 S C 0.211 174.857 174.600 0.077 0.000 1.162 634 S CA -0.972 57.199 58.200 -0.048 0.000 0.817 634 S CB -0.052 63.098 63.200 -0.085 0.000 1.141 634 S HN 0.550 nan 8.310 nan 0.000 0.477 635 F N 0.999 120.934 119.950 -0.025 0.000 2.115 635 F HA -0.207 4.320 4.527 0.000 0.000 0.300 635 F C 2.724 178.628 175.800 0.172 0.000 1.092 635 F CA 1.614 59.573 58.000 -0.070 0.000 1.245 635 F CB -0.263 38.612 39.000 -0.208 0.000 0.995 635 F HN 0.545 nan 8.300 nan 0.000 0.481 636 Q N 0.193 120.166 119.800 0.288 0.000 2.224 636 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 636 Q C 2.352 178.494 176.000 0.238 0.000 0.970 636 Q CA 1.707 57.636 55.803 0.211 0.000 0.865 636 Q CB -0.347 28.464 28.738 0.122 0.000 0.922 636 Q HN 0.424 nan 8.270 nan 0.000 0.445 637 S N -0.094 115.745 115.700 0.232 0.000 2.387 637 S HA -0.132 4.338 4.470 0.000 0.000 0.226 637 S C 1.346 176.176 174.600 0.383 0.000 1.026 637 S CA 1.105 59.455 58.200 0.250 0.000 0.972 637 S CB -0.204 63.099 63.200 0.171 0.000 0.814 637 S HN 0.183 nan 8.310 nan 0.000 0.477 638 D N 1.825 122.491 120.400 0.442 0.000 2.097 638 D HA -0.045 4.595 4.640 0.000 0.000 0.195 638 D C 2.103 178.724 176.300 0.535 0.000 0.989 638 D CA 1.188 55.497 54.000 0.515 0.000 0.827 638 D CB -0.706 40.504 40.800 0.683 0.000 0.966 638 D HN 0.287 nan 8.370 nan 0.000 0.456 639 V N 0.489 120.683 119.914 0.466 0.000 2.380 639 V HA -0.295 3.825 4.120 0.000 0.000 0.251 639 V C 2.112 178.379 176.094 0.289 0.000 1.063 639 V CA 1.640 64.052 62.300 0.187 0.000 1.055 639 V CB -0.675 31.129 31.823 -0.032 0.000 0.657 639 V HN 0.265 nan 8.190 nan 0.000 0.455 640 Y N 1.157 121.581 120.300 0.207 0.000 2.133 640 Y HA -0.143 4.408 4.550 0.000 0.000 0.287 640 Y C 2.441 178.478 175.900 0.227 0.000 1.134 640 Y CA 1.623 59.826 58.100 0.173 0.000 1.133 640 Y CB -0.663 37.871 38.460 0.125 0.000 0.987 640 Y HN 0.131 nan 8.280 nan 0.000 0.502 641 A N 0.504 123.573 122.820 0.414 0.000 1.884 641 A HA -0.331 3.989 4.320 0.000 0.000 0.219 641 A C 2.217 179.984 177.584 0.305 0.000 1.197 641 A CA 2.070 54.340 52.037 0.387 0.000 0.637 641 A CB -1.823 17.403 19.000 0.376 0.000 0.827 641 A HN 0.701 nan 8.150 nan 0.000 0.450 642 F N 1.166 121.231 119.950 0.191 0.000 2.115 642 F HA -0.155 4.372 4.527 0.000 0.000 0.300 642 F C 2.293 178.142 175.800 0.082 0.000 1.092 642 F CA 1.701 59.804 58.000 0.172 0.000 1.245 642 F CB -0.717 38.485 39.000 0.336 0.000 0.995 642 F HN 0.207 nan 8.300 nan 0.000 0.481 643 G N 0.874 109.693 108.800 0.033 0.000 2.446 643 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 643 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 643 G C 1.635 176.409 174.900 -0.209 0.000 1.168 643 G CA 1.057 46.070 45.100 -0.146 0.000 0.771 643 G HN 0.362 nan 8.290 nan 0.000 0.551 644 I N 1.350 121.789 120.570 -0.217 0.000 2.286 644 I HA -0.128 4.042 4.170 0.000 0.000 0.248 644 I C 3.070 179.202 176.117 0.024 0.000 1.115 644 I CA 1.130 62.321 61.300 -0.181 0.000 1.392 644 I CB -1.102 36.708 38.000 -0.317 0.000 1.065 644 I HN 0.198 nan 8.210 nan 0.000 0.418 645 V N 0.733 120.684 119.914 0.062 0.000 2.427 645 V HA -0.205 3.915 4.120 0.000 0.000 0.248 645 V C 2.372 178.379 176.094 -0.145 0.000 1.051 645 V CA 1.399 63.712 62.300 0.020 0.000 1.048 645 V CB -0.451 31.351 31.823 -0.035 0.000 0.666 645 V HN 0.324 nan 8.190 nan 0.000 0.456 646 L N -1.012 120.018 121.223 -0.321 0.000 2.042 646 L HA -0.179 4.161 4.340 0.000 0.000 0.210 646 L C 2.591 179.400 176.870 -0.102 0.000 1.076 646 L CA 2.612 57.297 54.840 -0.258 0.000 0.749 646 L CB -0.891 41.009 42.059 -0.266 0.000 0.893 646 L HN 0.547 nan 8.230 nan 0.000 0.432 647 Y N 1.287 121.482 120.300 -0.175 0.000 2.097 647 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 647 Y C 2.550 178.392 175.900 -0.097 0.000 1.152 647 Y CA 2.028 60.041 58.100 -0.144 0.000 1.136 647 Y CB -0.153 38.190 38.460 -0.195 0.000 0.975 647 Y HN 0.197 nan 8.280 nan 0.000 0.498 648 E N 0.132 120.383 120.200 0.085 0.000 2.118 648 E HA -0.229 4.121 4.350 0.000 0.000 0.195 648 E C 2.232 178.810 176.600 -0.036 0.000 0.992 648 E CA 1.545 57.998 56.400 0.087 0.000 0.804 648 E CB -0.352 29.512 29.700 0.274 0.000 0.741 648 E HN 0.517 nan 8.360 nan 0.000 0.458 649 L N 0.179 121.361 121.223 -0.069 0.000 2.056 649 L HA -0.141 4.199 4.340 0.000 0.000 0.207 649 L C 2.432 179.237 176.870 -0.109 0.000 1.078 649 L CA 0.737 55.521 54.840 -0.094 0.000 0.749 649 L CB -0.182 41.804 42.059 -0.122 0.000 0.901 649 L HN 0.219 nan 8.230 nan 0.000 0.433 650 M N -1.179 118.329 119.600 -0.153 0.000 2.514 650 M HA -0.002 4.478 4.480 0.000 0.000 0.258 650 M C 2.120 178.293 176.300 -0.210 0.000 1.119 650 M CA 1.339 56.544 55.300 -0.158 0.000 1.111 650 M CB -0.934 31.579 32.600 -0.144 0.000 1.390 650 M HN 0.386 nan 8.290 nan 0.000 0.475 651 T N -4.293 110.070 114.554 -0.318 0.000 2.978 651 T HA 0.365 4.715 4.350 0.000 0.000 0.248 651 T C 1.522 176.099 174.700 -0.205 0.000 1.018 651 T CA 0.859 62.751 62.100 -0.346 0.000 1.026 651 T CB 0.294 68.746 68.868 -0.694 0.000 1.032 651 T HN 0.447 nan 8.240 nan 0.000 0.485 652 G N 1.323 110.035 108.800 -0.146 0.000 2.162 652 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 652 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 652 G C -0.186 174.735 174.900 0.035 0.000 0.976 652 G CA 0.328 45.395 45.100 -0.054 0.000 0.655 652 G HN 0.721 nan 8.290 nan 0.000 0.533 653 Q N -0.891 118.909 119.800 0.001 0.000 2.399 653 Q HA 0.711 5.051 4.340 0.000 0.000 0.276 653 Q C 0.117 176.160 176.000 0.071 0.000 1.098 653 Q CA -1.012 54.821 55.803 0.049 0.000 0.827 653 Q CB 1.977 30.703 28.738 -0.020 0.000 1.386 653 Q HN 0.269 nan 8.270 nan 0.000 0.443 654 L N 3.186 124.312 121.223 -0.163 0.000 2.397 654 L HA 0.315 4.655 4.340 0.000 0.000 0.271 654 L C -1.929 174.844 176.870 -0.162 0.000 1.148 654 L CA -1.659 53.024 54.840 -0.261 0.000 0.825 654 L CB 0.318 42.139 42.059 -0.396 0.000 1.117 654 L HN 0.341 nan 8.230 nan 0.000 0.456 655 P HA -0.017 nan 4.420 nan 0.000 0.272 655 P C -0.952 175.930 177.300 -0.696 0.000 1.240 655 P CA -0.073 62.507 63.100 -0.867 0.000 0.791 655 P CB 0.243 30.860 31.700 -1.805 0.000 0.978 656 Y N -1.617 118.608 120.300 -0.126 0.000 3.589 656 Y HA -0.194 4.356 4.550 0.000 0.000 0.218 656 Y C 1.439 177.314 175.900 -0.040 0.000 1.234 656 Y CA 0.650 58.705 58.100 -0.076 0.000 1.576 656 Y CB -3.456 34.947 38.460 -0.095 0.000 1.487 656 Y HN 0.222 nan 8.280 nan 0.000 0.616 657 S N -0.461 115.270 115.700 0.052 0.000 2.500 657 S HA -0.172 4.298 4.470 0.000 0.000 0.239 657 S C 1.474 176.101 174.600 0.045 0.000 0.989 657 S CA 1.088 59.307 58.200 0.031 0.000 0.951 657 S CB -0.400 62.806 63.200 0.011 0.000 0.759 657 S HN 0.904 nan 8.310 nan 0.000 0.523 658 N N 0.282 119.020 118.700 0.062 0.000 2.236 658 N HA 0.203 4.943 4.740 0.000 0.000 0.196 658 N C -0.089 175.449 175.510 0.048 0.000 1.114 658 N CA -0.165 52.914 53.050 0.048 0.000 0.859 658 N CB 0.061 38.576 38.487 0.046 0.000 0.982 658 N HN 0.263 nan 8.380 nan 0.000 0.493 659 I N 1.086 121.693 120.570 0.062 0.000 2.315 659 I HA 0.164 4.334 4.170 0.000 0.000 0.291 659 I C -0.361 175.783 176.117 0.045 0.000 1.006 659 I CA -0.760 60.569 61.300 0.048 0.000 1.265 659 I CB 1.336 39.361 38.000 0.042 0.000 1.387 659 I HN 0.098 nan 8.210 nan 0.000 0.475 660 N N 4.874 123.594 118.700 0.034 0.000 2.558 660 N HA 0.138 4.878 4.740 0.000 0.000 0.281 660 N C -0.545 174.983 175.510 0.030 0.000 1.219 660 N CA -0.191 52.878 53.050 0.032 0.000 0.942 660 N CB 0.099 38.601 38.487 0.026 0.000 1.241 660 N HN 0.438 nan 8.380 nan 0.000 0.511 661 N N 0.699 119.419 118.700 0.032 0.000 2.572 661 N HA 0.105 4.845 4.740 0.000 0.000 0.287 661 N C 0.196 175.726 175.510 0.034 0.000 1.136 661 N CA -0.238 52.830 53.050 0.030 0.000 0.900 661 N CB 1.158 39.659 38.487 0.024 0.000 1.484 661 N HN 0.088 nan 8.380 nan 0.000 0.526 662 R N 2.693 123.216 120.500 0.038 0.000 2.081 662 R HA -0.101 4.239 4.340 0.000 0.000 0.235 662 R C 0.302 176.628 176.300 0.043 0.000 1.131 662 R CA 1.686 57.812 56.100 0.044 0.000 0.960 662 R CB 0.110 30.440 30.300 0.049 0.000 0.856 662 R HN 0.505 nan 8.270 nan 0.000 0.436 663 D N 0.629 121.054 120.400 0.041 0.000 2.116 663 D HA -0.209 4.431 4.640 0.000 0.000 0.193 663 D C 2.048 178.396 176.300 0.080 0.000 0.998 663 D CA 1.147 55.176 54.000 0.048 0.000 0.836 663 D CB -0.349 40.466 40.800 0.024 0.000 0.951 663 D HN 0.291 nan 8.370 nan 0.000 0.449 664 Q N 0.175 120.016 119.800 0.069 0.000 2.124 664 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 664 Q C 2.650 178.695 176.000 0.076 0.000 0.977 664 Q CA 0.548 56.417 55.803 0.110 0.000 0.850 664 Q CB -0.284 28.495 28.738 0.069 0.000 0.901 664 Q HN 0.451 nan 8.270 nan 0.000 0.429 665 I N 0.744 121.318 120.570 0.006 0.000 2.142 665 I HA -0.276 3.894 4.170 0.000 0.000 0.240 665 I C 2.492 178.556 176.117 -0.088 0.000 1.078 665 I CA 1.098 62.339 61.300 -0.098 0.000 1.343 665 I CB -0.429 37.533 38.000 -0.063 0.000 1.046 665 I HN 0.192 nan 8.210 nan 0.000 0.405 666 I N -0.361 120.209 120.570 -0.000 0.000 2.315 666 I HA -0.302 3.868 4.170 0.000 0.000 0.248 666 I C 2.514 178.641 176.117 0.016 0.000 1.117 666 I CA 1.547 62.851 61.300 0.006 0.000 1.404 666 I CB -0.367 37.657 38.000 0.040 0.000 1.071 666 I HN 0.119 nan 8.210 nan 0.000 0.419 667 F N 1.806 121.716 119.950 -0.067 0.000 2.102 667 F HA -0.160 4.367 4.527 0.000 0.000 0.298 667 F C 2.141 177.878 175.800 -0.106 0.000 1.105 667 F CA 2.093 60.053 58.000 -0.066 0.000 1.239 667 F CB -0.411 38.575 39.000 -0.024 0.000 0.991 667 F HN 0.030 nan 8.300 nan 0.000 0.474 668 M N -0.715 118.719 119.600 -0.277 0.000 2.200 668 M HA -0.133 4.347 4.480 0.000 0.000 0.265 668 M C 2.039 178.100 176.300 -0.399 0.000 1.066 668 M CA 1.140 56.201 55.300 -0.399 0.000 1.127 668 M CB -0.355 32.188 32.600 -0.096 0.000 1.379 668 M HN 0.031 nan 8.290 nan 0.000 0.420 669 V N 0.211 119.936 119.914 -0.314 0.000 2.343 669 V HA -0.210 3.910 4.120 0.000 0.000 0.247 669 V C 2.543 178.461 176.094 -0.294 0.000 1.051 669 V CA 2.200 64.337 62.300 -0.272 0.000 1.036 669 V CB -1.666 30.035 31.823 -0.203 0.000 0.654 669 V HN 0.637 nan 8.190 nan 0.000 0.451 670 G N -0.001 108.615 108.800 -0.306 0.000 2.469 670 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 670 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 670 G C 1.594 176.241 174.900 -0.422 0.000 1.150 670 G CA 0.517 45.431 45.100 -0.309 0.000 0.763 670 G HN 0.395 nan 8.290 nan 0.000 0.561 671 R N 0.355 120.443 120.500 -0.687 0.000 2.310 671 R HA 0.138 4.478 4.340 0.000 0.000 0.202 671 R C 1.655 177.474 176.300 -0.800 0.000 0.933 671 R CA 0.583 56.145 56.100 -0.897 0.000 1.054 671 R CB -0.120 29.233 30.300 -1.578 0.000 0.985 671 R HN 0.440 nan 8.270 nan 0.000 0.489 672 G N 0.972 109.462 108.800 -0.517 0.000 2.176 672 G HA2 -0.315 3.646 3.960 0.000 0.000 0.252 672 G HA3 -0.315 3.646 3.960 0.000 0.000 0.252 672 G C 0.496 175.309 174.900 -0.145 0.000 1.024 672 G CA 0.424 45.356 45.100 -0.281 0.000 0.755 672 G HN 0.493 nan 8.290 nan 0.000 0.507 673 Y N -1.294 118.887 120.300 -0.198 0.000 2.347 673 Y HA 0.385 4.935 4.550 0.000 0.000 0.294 673 Y C 1.862 177.680 175.900 -0.138 0.000 1.117 673 Y CA -0.045 57.959 58.100 -0.161 0.000 1.184 673 Y CB 0.453 38.799 38.460 -0.190 0.000 1.047 673 Y HN 0.282 nan 8.280 nan 0.000 0.546 674 L N 1.132 122.334 121.223 -0.036 0.000 2.325 674 L HA 0.434 4.774 4.340 0.000 0.000 0.278 674 L C -0.487 176.323 176.870 -0.100 0.000 1.023 674 L CA -0.355 54.414 54.840 -0.119 0.000 0.811 674 L CB 1.569 43.443 42.059 -0.308 0.000 1.249 674 L HN 0.043 nan 8.230 nan 0.000 0.431 675 S N 3.004 118.700 115.700 -0.007 0.000 2.550 675 S HA 0.635 5.105 4.470 0.000 0.000 0.270 675 S C -2.904 171.819 174.600 0.205 0.000 1.145 675 S CA -1.305 56.955 58.200 0.100 0.000 0.852 675 S CB 1.636 64.876 63.200 0.067 0.000 1.119 675 S HN 0.358 nan 8.310 nan 0.000 0.465 676 P HA 0.175 nan 4.420 nan 0.000 0.264 676 P C -0.924 176.378 177.300 0.003 0.000 1.183 676 P CA 0.279 63.294 63.100 -0.142 0.000 0.763 676 P CB 0.163 31.560 31.700 -0.506 0.000 0.807 677 D N 2.996 123.442 120.400 0.076 0.000 2.453 677 D HA 0.058 4.698 4.640 0.000 0.000 0.223 677 D C 0.613 177.035 176.300 0.204 0.000 1.183 677 D CA -0.166 53.916 54.000 0.138 0.000 0.933 677 D CB -0.144 40.734 40.800 0.130 0.000 1.038 677 D HN 0.032 nan 8.370 nan 0.000 0.513 678 L N 2.626 123.938 121.223 0.148 0.000 2.642 678 L HA -0.073 4.267 4.340 0.000 0.000 0.236 678 L C 2.256 179.163 176.870 0.062 0.000 1.169 678 L CA 0.951 55.867 54.840 0.126 0.000 0.851 678 L CB -0.788 41.320 42.059 0.081 0.000 0.968 678 L HN 0.461 nan 8.230 nan 0.000 0.453 679 S N -2.127 113.607 115.700 0.057 0.000 2.562 679 S HA -0.094 4.376 4.470 0.000 0.000 0.221 679 S C 1.846 176.450 174.600 0.007 0.000 0.975 679 S CA 0.211 58.427 58.200 0.026 0.000 0.918 679 S CB -0.160 63.056 63.200 0.027 0.000 0.772 679 S HN 0.296 nan 8.310 nan 0.000 0.531 680 K N 1.855 122.260 120.400 0.007 0.000 2.444 680 K HA 0.183 4.503 4.320 0.000 0.000 0.193 680 K C 0.411 176.943 176.600 -0.113 0.000 1.024 680 K CA 0.080 56.343 56.287 -0.041 0.000 1.077 680 K CB 0.066 32.551 32.500 -0.024 0.000 0.833 680 K HN 0.501 nan 8.250 nan 0.000 0.517 681 V N -0.108 119.742 119.914 -0.107 0.000 2.775 681 V HA 0.269 4.389 4.120 0.000 0.000 0.299 681 V C 0.128 176.169 176.094 -0.090 0.000 1.062 681 V CA -1.019 61.201 62.300 -0.133 0.000 1.063 681 V CB 0.830 32.590 31.823 -0.104 0.000 0.994 681 V HN 0.119 nan 8.190 nan 0.000 0.483 682 R N 2.820 123.264 120.500 -0.092 0.000 2.566 682 R HA 0.020 4.360 4.340 0.000 0.000 0.273 682 R C 1.775 178.048 176.300 -0.045 0.000 0.981 682 R CA 0.686 56.749 56.100 -0.063 0.000 1.091 682 R CB 0.449 30.714 30.300 -0.058 0.000 0.924 682 R HN 1.106 nan 8.270 nan 0.000 0.411 683 S N 1.580 117.260 115.700 -0.034 0.000 2.447 683 S HA -0.181 4.289 4.470 0.000 0.000 0.233 683 S C 1.243 175.831 174.600 -0.021 0.000 1.006 683 S CA 1.352 59.537 58.200 -0.025 0.000 0.957 683 S CB -0.392 62.796 63.200 -0.020 0.000 0.773 683 S HN 0.852 nan 8.310 nan 0.000 0.507 684 N N 0.186 118.873 118.700 -0.022 0.000 2.412 684 N HA 0.033 4.773 4.740 0.000 0.000 0.184 684 N C 0.649 176.148 175.510 -0.019 0.000 1.101 684 N CA 0.083 53.122 53.050 -0.018 0.000 0.881 684 N CB -0.363 38.114 38.487 -0.015 0.000 0.969 684 N HN 0.382 nan 8.380 nan 0.000 0.459 685 C N 2.860 122.144 119.300 -0.026 0.000 2.590 685 C HA 0.191 4.651 4.460 0.000 0.000 0.411 685 C C -1.866 173.114 174.990 -0.018 0.000 1.420 685 C CA -1.689 57.312 59.018 -0.027 0.000 1.643 685 C CB -0.461 27.255 27.740 -0.041 0.000 2.528 685 C HN 0.385 nan 8.230 nan 0.000 0.606 686 P HA 0.146 nan 4.420 nan 0.000 0.270 686 P C 0.605 177.903 177.300 -0.004 0.000 1.223 686 P CA -0.101 62.995 63.100 -0.006 0.000 0.785 686 P CB 0.517 32.215 31.700 -0.002 0.000 0.923 687 K N 1.573 121.972 120.400 -0.002 0.000 2.032 687 K HA -0.166 4.154 4.320 0.000 0.000 0.209 687 K C 1.889 178.491 176.600 0.004 0.000 1.048 687 K CA 2.069 58.356 56.287 0.001 0.000 0.927 687 K CB -1.178 31.323 32.500 0.002 0.000 0.712 687 K HN 0.522 nan 8.250 nan 0.000 0.441 688 A N 1.156 123.980 122.820 0.006 0.000 1.978 688 A HA -0.193 4.127 4.320 0.000 0.000 0.220 688 A C 2.178 179.770 177.584 0.014 0.000 1.170 688 A CA 1.775 53.819 52.037 0.010 0.000 0.636 688 A CB -0.361 18.645 19.000 0.011 0.000 0.810 688 A HN 0.286 nan 8.150 nan 0.000 0.448 689 M N -0.248 119.358 119.600 0.011 0.000 2.123 689 M HA -0.007 4.473 4.480 0.000 0.000 0.263 689 M C 1.890 178.195 176.300 0.009 0.000 1.069 689 M CA 2.038 57.345 55.300 0.012 0.000 1.133 689 M CB -0.456 32.144 32.600 0.001 0.000 1.356 689 M HN 0.356 nan 8.290 nan 0.000 0.415 690 K N -0.587 119.814 120.400 0.003 0.000 2.032 690 K HA -0.227 4.093 4.320 0.000 0.000 0.209 690 K C 2.348 178.956 176.600 0.014 0.000 1.048 690 K CA 1.817 58.107 56.287 0.005 0.000 0.927 690 K CB -0.238 32.264 32.500 0.002 0.000 0.712 690 K HN 0.323 nan 8.250 nan 0.000 0.441 691 R N 0.489 120.997 120.500 0.014 0.000 2.096 691 R HA -0.191 4.149 4.340 0.000 0.000 0.240 691 R C 2.400 178.712 176.300 0.021 0.000 1.139 691 R CA 1.752 57.861 56.100 0.016 0.000 0.952 691 R CB -0.379 29.929 30.300 0.013 0.000 0.854 691 R HN 0.213 nan 8.270 nan 0.000 0.436 692 L N 0.451 121.689 121.223 0.025 0.000 2.046 692 L HA -0.145 4.195 4.340 0.000 0.000 0.208 692 L C 2.269 179.163 176.870 0.041 0.000 1.077 692 L CA 1.742 56.603 54.840 0.035 0.000 0.747 692 L CB -0.322 41.769 42.059 0.052 0.000 0.896 692 L HN 0.277 nan 8.230 nan 0.000 0.432 693 M N -1.066 118.554 119.600 0.033 0.000 2.065 693 M HA -0.251 4.229 4.480 0.000 0.000 0.259 693 M C 2.273 178.585 176.300 0.019 0.000 1.069 693 M CA 2.155 57.468 55.300 0.022 0.000 1.110 693 M CB -0.321 32.289 32.600 0.017 0.000 1.328 693 M HN 0.460 nan 8.290 nan 0.000 0.405 694 A N 0.162 122.997 122.820 0.025 0.000 1.892 694 A HA -0.223 4.097 4.320 0.000 0.000 0.218 694 A C 1.895 179.499 177.584 0.033 0.000 1.188 694 A CA 1.979 54.033 52.037 0.029 0.000 0.631 694 A CB -0.847 18.170 19.000 0.028 0.000 0.822 694 A HN 0.555 nan 8.150 nan 0.000 0.447 695 E N -0.483 119.735 120.200 0.029 0.000 2.058 695 E HA -0.195 4.155 4.350 0.000 0.000 0.194 695 E C 2.223 178.844 176.600 0.036 0.000 0.997 695 E CA 1.450 57.867 56.400 0.027 0.000 0.801 695 E CB -0.759 28.951 29.700 0.016 0.000 0.746 695 E HN 0.668 nan 8.360 nan 0.000 0.450 696 C N 0.565 119.886 119.300 0.036 0.000 2.422 696 C HA -0.055 4.405 4.460 0.000 0.000 0.279 696 C C 2.519 177.550 174.990 0.069 0.000 1.305 696 C CA 0.351 59.398 59.018 0.047 0.000 1.757 696 C CB -0.890 26.895 27.740 0.075 0.000 1.962 696 C HN 0.314 nan 8.230 nan 0.000 0.499 697 L N 0.197 121.444 121.223 0.040 0.000 2.611 697 L HA 0.087 4.427 4.340 0.000 0.000 0.229 697 L C 0.623 177.620 176.870 0.211 0.000 1.137 697 L CA 0.070 54.950 54.840 0.066 0.000 0.901 697 L CB -0.446 41.585 42.059 -0.047 0.000 1.098 697 L HN 0.185 nan 8.230 nan 0.000 0.456 698 K N 1.497 121.985 120.400 0.147 0.000 2.569 698 K HA -0.108 4.213 4.320 0.000 0.000 0.280 698 K C 1.022 177.689 176.600 0.111 0.000 0.984 698 K CA 0.537 56.888 56.287 0.106 0.000 1.064 698 K CB 0.544 33.086 32.500 0.070 0.000 0.866 698 K HN 0.176 nan 8.250 nan 0.000 0.492 699 K N 1.864 122.296 120.400 0.053 0.000 2.155 699 K HA -0.054 4.266 4.320 0.000 0.000 0.203 699 K C 0.178 176.754 176.600 -0.039 0.000 1.052 699 K CA 1.000 57.282 56.287 -0.007 0.000 0.948 699 K CB 0.194 32.679 32.500 -0.025 0.000 0.728 699 K HN 0.281 nan 8.250 nan 0.000 0.448 700 K N 1.768 122.160 120.400 -0.014 0.000 2.285 700 K HA 0.098 4.419 4.320 0.000 0.000 0.286 700 K C 0.496 177.092 176.600 -0.007 0.000 1.072 700 K CA -0.004 56.270 56.287 -0.021 0.000 0.913 700 K CB 1.540 34.033 32.500 -0.013 0.000 1.067 700 K HN 0.059 nan 8.250 nan 0.000 0.479 701 R N 2.507 122.993 120.500 -0.024 0.000 2.179 701 R HA -0.251 4.089 4.340 0.000 0.000 0.238 701 R C 0.565 176.873 176.300 0.014 0.000 1.119 701 R CA 2.501 58.597 56.100 -0.008 0.000 0.915 701 R CB -0.008 30.274 30.300 -0.029 0.000 0.870 701 R HN 0.550 nan 8.270 nan 0.000 0.432 702 D N -0.131 120.272 120.400 0.005 0.000 2.351 702 D HA -0.133 4.507 4.640 0.000 0.000 0.216 702 D C 1.082 177.392 176.300 0.017 0.000 0.968 702 D CA 0.923 54.931 54.000 0.013 0.000 0.899 702 D CB -0.147 40.655 40.800 0.004 0.000 0.907 702 D HN 0.524 nan 8.370 nan 0.000 0.514 703 E N -0.074 120.136 120.200 0.017 0.000 2.489 703 E HA 0.048 4.398 4.350 0.000 0.000 0.193 703 E C 0.129 176.743 176.600 0.023 0.000 1.057 703 E CA -0.119 56.292 56.400 0.018 0.000 0.866 703 E CB 0.395 30.105 29.700 0.016 0.000 0.916 703 E HN 0.150 nan 8.360 nan 0.000 0.500 704 R N 1.452 121.970 120.500 0.030 0.000 2.486 704 R HA 0.284 4.624 4.340 0.000 0.000 0.286 704 R C -2.348 173.952 176.300 0.000 0.000 0.999 704 R CA -1.797 54.318 56.100 0.026 0.000 0.993 704 R CB 0.804 31.136 30.300 0.053 0.000 1.084 704 R HN -0.002 nan 8.270 nan 0.000 0.487 705 P HA 0.157 nan 4.420 nan 0.000 0.282 705 P C -0.564 176.665 177.300 -0.119 0.000 1.249 705 P CA -0.300 62.764 63.100 -0.060 0.000 0.806 705 P CB 0.850 32.508 31.700 -0.069 0.000 0.984 706 L N 1.538 122.711 121.223 -0.083 0.000 2.468 706 L HA 0.230 4.570 4.340 0.000 0.000 0.254 706 L C 1.847 178.620 176.870 -0.161 0.000 1.171 706 L CA -0.630 54.157 54.840 -0.087 0.000 0.809 706 L CB -0.086 41.971 42.059 -0.002 0.000 1.155 706 L HN 0.266 nan 8.230 nan 0.000 0.473 707 F N 0.701 120.607 119.950 -0.074 0.000 2.186 707 F HA -0.057 4.470 4.527 0.000 0.000 0.299 707 F C -0.507 175.208 175.800 -0.143 0.000 1.090 707 F CA 1.309 59.205 58.000 -0.174 0.000 1.307 707 F CB -1.489 37.340 39.000 -0.284 0.000 1.019 707 F HN 0.436 nan 8.300 nan 0.000 0.489 708 P HA -0.260 nan 4.420 nan 0.000 0.216 708 P C 1.624 178.926 177.300 0.004 0.000 1.157 708 P CA 1.824 64.938 63.100 0.023 0.000 0.880 708 P CB -0.144 31.561 31.700 0.007 0.000 0.791 709 Q N -0.613 119.176 119.800 -0.020 0.000 2.084 709 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 709 Q C 2.105 178.083 176.000 -0.037 0.000 0.978 709 Q CA 1.329 57.115 55.803 -0.027 0.000 0.844 709 Q CB -0.534 28.183 28.738 -0.035 0.000 0.898 709 Q HN 0.200 nan 8.270 nan 0.000 0.426 710 I N 0.510 121.029 120.570 -0.086 0.000 2.208 710 I HA -0.296 3.874 4.170 0.000 0.000 0.245 710 I C 2.269 178.381 176.117 -0.008 0.000 1.097 710 I CA 0.585 61.832 61.300 -0.089 0.000 1.363 710 I CB -0.260 37.566 38.000 -0.290 0.000 1.051 710 I HN 0.275 nan 8.210 nan 0.000 0.413 711 L N 1.063 122.293 121.223 0.012 0.000 2.056 711 L HA -0.105 4.235 4.340 0.000 0.000 0.207 711 L C 2.571 179.457 176.870 0.027 0.000 1.078 711 L CA 2.077 56.935 54.840 0.030 0.000 0.749 711 L CB -0.868 41.209 42.059 0.029 0.000 0.901 711 L HN 0.192 nan 8.230 nan 0.000 0.433 712 A N -1.711 121.119 122.820 0.017 0.000 1.933 712 A HA -0.178 4.142 4.320 0.000 0.000 0.218 712 A C 2.388 179.983 177.584 0.018 0.000 1.175 712 A CA 1.879 53.926 52.037 0.016 0.000 0.628 712 A CB -0.862 18.144 19.000 0.010 0.000 0.814 712 A HN 0.505 nan 8.150 nan 0.000 0.444 713 S N 0.006 115.717 115.700 0.018 0.000 2.351 713 S HA -0.166 4.304 4.470 0.000 0.000 0.220 713 S C 1.833 176.453 174.600 0.034 0.000 1.035 713 S CA 1.706 59.919 58.200 0.023 0.000 1.031 713 S CB -0.542 62.672 63.200 0.024 0.000 0.928 713 S HN 0.559 nan 8.310 nan 0.000 0.433 714 I N 1.430 122.029 120.570 0.049 0.000 2.226 714 I HA -0.198 3.972 4.170 0.000 0.000 0.245 714 I C 2.538 178.678 176.117 0.039 0.000 1.100 714 I CA 1.279 62.614 61.300 0.058 0.000 1.374 714 I CB -0.504 37.551 38.000 0.092 0.000 1.057 714 I HN 0.317 nan 8.210 nan 0.000 0.413 715 E N 0.899 121.119 120.200 0.034 0.000 2.085 715 E HA -0.263 4.088 4.350 0.000 0.000 0.194 715 E C 2.268 178.880 176.600 0.019 0.000 0.994 715 E CA 1.287 57.702 56.400 0.025 0.000 0.801 715 E CB -0.156 29.558 29.700 0.023 0.000 0.743 715 E HN 0.439 nan 8.360 nan 0.000 0.453 716 L N 0.859 122.093 121.223 0.018 0.000 1.976 716 L HA -0.205 4.135 4.340 0.000 0.000 0.209 716 L C 2.460 179.338 176.870 0.013 0.000 1.071 716 L CA 1.328 56.177 54.840 0.014 0.000 0.746 716 L CB -0.261 41.806 42.059 0.013 0.000 0.890 716 L HN 0.208 nan 8.230 nan 0.000 0.432 717 L N -1.823 119.410 121.223 0.016 0.000 2.201 717 L HA 0.034 4.375 4.340 0.000 0.000 0.212 717 L C 2.424 179.301 176.870 0.011 0.000 1.105 717 L CA 1.695 56.543 54.840 0.013 0.000 0.775 717 L CB -1.206 40.862 42.059 0.015 0.000 0.913 717 L HN 0.110 nan 8.230 nan 0.000 0.440 718 A N 0.182 123.009 122.820 0.013 0.000 1.929 718 A HA -0.101 4.219 4.320 0.000 0.000 0.216 718 A C 2.501 180.089 177.584 0.007 0.000 1.176 718 A CA 1.405 53.448 52.037 0.010 0.000 0.628 718 A CB -0.507 18.501 19.000 0.013 0.000 0.816 718 A HN 0.469 nan 8.150 nan 0.000 0.444 719 R N 0.481 120.986 120.500 0.008 0.000 2.075 719 R HA -0.065 4.275 4.340 0.000 0.000 0.232 719 R C 1.388 177.691 176.300 0.005 0.000 1.126 719 R CA 1.516 57.620 56.100 0.007 0.000 0.963 719 R CB -0.125 30.180 30.300 0.008 0.000 0.858 719 R HN 0.586 nan 8.270 nan 0.000 0.435 720 S N -0.191 115.512 115.700 0.005 0.000 2.519 720 S HA 0.108 4.578 4.470 0.000 0.000 0.245 720 S C 0.809 175.411 174.600 0.003 0.000 1.152 720 S CA -0.496 57.707 58.200 0.004 0.000 1.175 720 S CB 0.570 63.773 63.200 0.005 0.000 0.829 720 S HN 0.289 nan 8.310 nan 0.000 0.472 721 L N 0.550 121.774 121.223 0.003 0.000 2.526 721 L HA 0.467 4.807 4.340 0.000 0.000 0.210 721 L C -1.316 175.554 176.870 0.000 0.000 1.048 721 L CA 0.426 55.267 54.840 0.001 0.000 0.852 721 L CB -0.991 41.069 42.059 0.001 0.000 1.128 721 L HN 0.055 nan 8.230 nan 0.000 0.482 722 P HA -0.255 nan 4.420 nan 0.000 0.220 722 P C 0.460 177.760 177.300 -0.000 0.000 1.155 722 P CA 1.477 64.577 63.100 0.000 0.000 0.880 722 P CB -0.132 31.569 31.700 0.001 0.000 0.790 723 K N 0.000 120.400 120.400 -0.000 0.000 2.780 723 K HA 0.000 4.320 4.320 0.000 0.000 0.191 723 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 723 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543