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_B 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 0.000 175.968 176.300 -0.554 0.000 2.045 448 D CA 0.000 53.822 54.000 -0.297 0.000 0.868 448 D CB 0.000 40.702 40.800 -0.163 0.000 0.688 449 D N -0.975 119.196 120.400 -0.382 0.000 2.362 449 D HA 0.079 4.719 4.640 0.000 0.000 0.238 449 D C 0.401 176.373 176.300 -0.547 0.000 1.212 449 D CA 0.456 54.251 54.000 -0.342 0.000 0.902 449 D CB 0.442 41.174 40.800 -0.113 0.000 1.180 449 D HN 0.175 nan 8.370 nan 0.000 0.445 450 W N -0.171 121.199 121.300 0.116 0.000 3.005 450 W HA 0.180 4.840 4.660 -0.000 0.000 0.374 450 W C 0.378 176.693 176.519 -0.340 0.000 1.076 450 W CA -0.516 56.860 57.345 0.052 0.000 1.794 450 W CB 0.305 29.971 29.460 0.344 0.000 1.113 450 W HN 0.300 nan 8.180 nan 0.000 0.584 451 E N 1.927 121.881 120.200 -0.410 0.000 2.257 451 E HA 0.180 4.530 4.350 0.000 0.000 0.278 451 E C -0.200 176.157 176.600 -0.405 0.000 1.049 451 E CA -0.326 55.570 56.400 -0.841 0.000 0.876 451 E CB 0.562 29.894 29.700 -0.614 0.000 1.035 451 E HN 0.056 nan 8.360 nan 0.000 0.419 452 I N 7.554 127.856 120.570 -0.446 0.000 2.396 452 I HA 0.149 4.319 4.170 0.000 0.000 0.289 452 I C -1.951 174.057 176.117 -0.181 0.000 1.056 452 I CA -2.006 59.102 61.300 -0.319 0.000 1.365 452 I CB 0.671 38.291 38.000 -0.633 0.000 1.407 452 I HN 0.395 nan 8.210 nan 0.000 0.509 453 P HA -0.001 nan 4.420 nan 0.000 0.269 453 P C -0.489 176.792 177.300 -0.032 0.000 1.215 453 P CA -0.312 62.767 63.100 -0.036 0.000 0.780 453 P CB 0.407 32.112 31.700 0.007 0.000 0.898 454 D N 1.024 121.408 120.400 -0.028 0.000 2.548 454 D HA 0.073 4.713 4.640 0.000 0.000 0.231 454 D C 1.569 177.858 176.300 -0.018 0.000 1.142 454 D CA 2.193 56.177 54.000 -0.028 0.000 0.866 454 D CB -0.077 40.711 40.800 -0.020 0.000 1.190 454 D HN 0.662 nan 8.370 nan 0.000 0.469 455 G N 2.890 111.674 108.800 -0.027 0.000 2.196 455 G HA2 -0.406 3.554 3.960 0.000 0.000 0.268 455 G HA3 -0.406 3.554 3.960 0.000 0.000 0.268 455 G C 1.044 175.945 174.900 0.002 0.000 0.975 455 G CA 0.965 46.055 45.100 -0.017 0.000 0.648 455 G HN 0.610 nan 8.290 nan 0.000 0.538 456 Q N -0.385 119.430 119.800 0.024 0.000 2.172 456 Q HA 0.142 4.482 4.340 0.000 0.000 0.200 456 Q C 1.666 177.748 176.000 0.138 0.000 0.964 456 Q CA 1.117 56.979 55.803 0.098 0.000 0.855 456 Q CB -0.021 28.848 28.738 0.217 0.000 0.918 456 Q HN 0.910 nan 8.270 nan 0.000 0.444 457 I N -0.020 120.574 120.570 0.041 0.000 2.308 457 I HA 0.197 4.367 4.170 0.000 0.000 0.293 457 I C -0.458 175.659 176.117 0.000 0.000 1.078 457 I CA -0.353 60.960 61.300 0.021 0.000 1.292 457 I CB 1.034 38.951 38.000 -0.138 0.000 1.423 457 I HN -0.290 nan 8.210 nan 0.000 0.493 458 T N 6.571 121.139 114.554 0.023 0.000 2.727 458 T HA 0.237 4.587 4.350 0.000 0.000 0.295 458 T C 0.358 175.032 174.700 -0.042 0.000 0.915 458 T CA -0.303 61.787 62.100 -0.018 0.000 1.066 458 T CB 0.668 69.528 68.868 -0.015 0.000 0.891 458 T HN 0.403 nan 8.240 nan 0.000 0.516 459 V N 4.569 124.428 119.914 -0.091 0.000 2.455 459 V HA 0.449 4.569 4.120 0.000 0.000 0.273 459 V C 1.208 177.236 176.094 -0.110 0.000 1.045 459 V CA -0.351 61.859 62.300 -0.151 0.000 0.976 459 V CB 0.802 32.437 31.823 -0.314 0.000 0.993 459 V HN 0.981 nan 8.190 nan 0.000 0.475 460 G N 3.468 112.235 108.800 -0.055 0.000 2.714 460 G HA2 0.296 4.256 3.960 0.000 0.000 0.197 460 G HA3 0.296 4.256 3.960 0.000 0.000 0.197 460 G C -0.136 174.804 174.900 0.067 0.000 1.449 460 G CA -0.264 44.827 45.100 -0.016 0.000 1.065 460 G HN 0.648 nan 8.290 nan 0.000 0.575 461 Q N 0.270 120.131 119.800 0.102 0.000 2.227 461 Q HA 0.243 4.583 4.340 0.000 0.000 0.245 461 Q C 0.250 176.414 176.000 0.273 0.000 0.926 461 Q CA -0.598 55.311 55.803 0.177 0.000 0.895 461 Q CB 1.163 29.951 28.738 0.082 0.000 1.230 461 Q HN 0.640 nan 8.270 nan 0.000 0.450 462 R N 2.591 123.238 120.500 0.245 0.000 2.590 462 R HA 0.188 4.528 4.340 0.000 0.000 0.274 462 R C 0.711 176.992 176.300 -0.033 0.000 1.061 462 R CA 0.416 56.458 56.100 -0.096 0.000 1.081 462 R CB -0.026 30.103 30.300 -0.286 0.000 0.984 462 R HN 0.814 nan 8.270 nan 0.000 0.448 463 I N -1.540 118.998 120.570 -0.053 0.000 4.403 463 I HA 0.518 4.688 4.170 0.000 0.000 0.331 463 I C 0.498 176.614 176.117 -0.002 0.000 1.327 463 I CA 0.005 61.323 61.300 0.029 0.000 1.175 463 I CB 1.078 39.165 38.000 0.144 0.000 1.165 463 I HN 0.873 nan 8.210 nan 0.000 0.413 464 G N 0.606 109.368 108.800 -0.063 0.000 2.367 464 G HA2 0.306 4.266 3.960 0.000 0.000 0.272 464 G HA3 0.306 4.266 3.960 0.000 0.000 0.272 464 G C -1.698 173.160 174.900 -0.071 0.000 1.271 464 G CA -0.005 45.068 45.100 -0.044 0.000 0.893 464 G HN 0.070 nan 8.290 nan 0.000 0.485 465 S N -1.015 114.665 115.700 -0.033 0.000 2.482 465 S HA 0.774 5.244 4.470 0.000 0.000 0.303 465 S C 0.524 175.120 174.600 -0.008 0.000 1.091 465 S CA 0.562 58.744 58.200 -0.031 0.000 1.057 465 S CB 1.024 64.207 63.200 -0.029 0.000 1.031 465 S HN 1.616 nan 8.310 nan 0.000 0.485 466 G N 1.835 110.638 108.800 0.005 0.000 2.795 466 G HA2 0.454 4.414 3.960 0.000 0.000 0.267 466 G HA3 0.454 4.414 3.960 0.000 0.000 0.267 466 G C 0.809 175.696 174.900 -0.020 0.000 1.362 466 G CA -0.389 44.726 45.100 0.026 0.000 1.048 466 G HN 0.667 nan 8.290 nan 0.000 0.547 467 S N -0.896 114.787 115.700 -0.027 0.000 2.361 467 S HA 0.002 4.472 4.470 0.000 0.000 0.214 467 S C 0.536 174.964 174.600 -0.286 0.000 1.034 467 S CA 1.173 59.267 58.200 -0.176 0.000 1.025 467 S CB -0.345 62.774 63.200 -0.135 0.000 0.996 467 S HN 0.308 nan 8.310 nan 0.000 0.422 468 F N 1.559 121.539 119.950 0.049 0.000 2.366 468 F HA 0.584 5.111 4.527 0.000 0.000 0.328 468 F C 0.776 176.618 175.800 0.069 0.000 1.180 468 F CA 0.087 58.120 58.000 0.055 0.000 1.232 468 F CB 0.830 39.869 39.000 0.064 0.000 1.513 468 F HN 0.414 nan 8.300 nan 0.000 0.540 469 G N 0.332 109.231 108.800 0.164 0.000 2.325 469 G HA2 0.191 4.151 3.960 0.000 0.000 0.285 469 G HA3 0.191 4.151 3.960 0.000 0.000 0.285 469 G C -1.151 173.794 174.900 0.075 0.000 1.303 469 G CA -1.036 44.145 45.100 0.136 0.000 0.970 469 G HN 0.158 nan 8.290 nan 0.000 0.490 470 T N -0.745 113.850 114.554 0.069 0.000 2.945 470 T HA 0.716 5.066 4.350 0.000 0.000 0.286 470 T C -0.399 174.252 174.700 -0.081 0.000 1.025 470 T CA -0.616 61.452 62.100 -0.053 0.000 1.039 470 T CB 2.096 70.891 68.868 -0.123 0.000 1.068 470 T HN 1.037 nan 8.240 nan 0.000 0.497 471 V N 2.177 121.942 119.914 -0.248 0.000 2.588 471 V HA 0.527 4.647 4.120 0.000 0.000 0.304 471 V C -1.473 174.454 176.094 -0.277 0.000 1.042 471 V CA -0.924 61.310 62.300 -0.111 0.000 0.877 471 V CB 1.093 32.918 31.823 0.003 0.000 0.996 471 V HN 0.820 nan 8.190 nan 0.000 0.425 472 Y N 1.697 122.059 120.300 0.103 0.000 2.524 472 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 472 Y C 0.204 176.182 175.900 0.129 0.000 1.012 472 Y CA -1.409 56.748 58.100 0.094 0.000 1.068 472 Y CB 1.418 39.909 38.460 0.051 0.000 1.249 472 Y HN 0.537 nan 8.280 nan 0.000 0.468 473 K N 1.095 121.630 120.400 0.226 0.000 2.368 473 K HA 0.530 4.850 4.320 0.000 0.000 0.282 473 K C 0.057 176.651 176.600 -0.011 0.000 1.035 473 K CA 0.194 56.460 56.287 -0.034 0.000 0.973 473 K CB 0.103 32.315 32.500 -0.480 0.000 0.957 473 K HN 0.952 nan 8.250 nan 0.000 0.474 474 G N 2.861 111.651 108.800 -0.017 0.000 3.086 474 G HA2 0.478 4.439 3.960 0.000 0.000 0.282 474 G HA3 0.478 4.439 3.960 0.000 0.000 0.282 474 G C -1.424 173.468 174.900 -0.012 0.000 1.343 474 G CA -0.722 44.379 45.100 0.001 0.000 0.895 474 G HN 0.504 nan 8.290 nan 0.000 0.557 475 K N -0.350 120.068 120.400 0.031 0.000 2.637 475 K HA 0.305 4.625 4.320 0.000 0.000 0.248 475 K C -2.335 174.350 176.600 0.141 0.000 0.971 475 K CA -0.380 55.934 56.287 0.045 0.000 0.858 475 K CB 2.528 35.023 32.500 -0.008 0.000 1.170 475 K HN 0.477 nan 8.250 nan 0.000 0.443 476 W N 4.465 125.719 121.300 -0.077 0.000 2.822 476 W HA 0.215 4.875 4.660 0.000 0.000 0.317 476 W C -0.774 175.691 176.519 -0.089 0.000 1.033 476 W CA -0.050 57.204 57.345 -0.152 0.000 1.252 476 W CB 0.464 29.849 29.460 -0.126 0.000 1.186 476 W HN 0.669 nan 8.180 nan 0.000 0.383 477 H N 3.144 121.953 119.070 -0.436 0.000 2.680 477 H HA -0.050 4.506 4.556 0.000 0.000 0.328 477 H C 0.702 175.930 175.328 -0.166 0.000 1.139 477 H CA 2.059 57.865 56.048 -0.404 0.000 1.124 477 H CB -1.215 28.140 29.762 -0.679 0.000 1.584 477 H HN 1.311 nan 8.280 nan 0.000 0.410 478 G N 0.806 109.607 108.800 0.001 0.000 2.699 478 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 478 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 478 G C -0.447 174.482 174.900 0.049 0.000 1.301 478 G CA -0.290 44.826 45.100 0.026 0.000 0.816 478 G HN 0.661 nan 8.290 nan 0.000 0.595 479 D N -0.752 119.666 120.400 0.030 0.000 2.382 479 D HA 0.511 5.151 4.640 0.000 0.000 0.245 479 D C 0.957 177.327 176.300 0.118 0.000 1.120 479 D CA 0.317 54.317 54.000 0.000 0.000 0.890 479 D CB 1.537 42.238 40.800 -0.166 0.000 1.201 479 D HN 1.511 nan 8.370 nan 0.000 0.433 480 V N -2.644 117.354 119.914 0.139 0.000 3.160 480 V HA 0.912 5.032 4.120 0.000 0.000 0.310 480 V C -0.525 175.762 176.094 0.321 0.000 1.181 480 V CA -1.472 60.980 62.300 0.254 0.000 1.047 480 V CB 1.345 33.305 31.823 0.227 0.000 1.068 480 V HN 0.889 nan 8.190 nan 0.000 0.441 481 A N 1.053 124.074 122.820 0.335 0.000 2.290 481 A HA 0.827 5.147 4.320 0.000 0.000 0.310 481 A C -0.509 177.199 177.584 0.207 0.000 1.202 481 A CA -0.580 51.649 52.037 0.321 0.000 0.837 481 A CB 0.971 20.087 19.000 0.194 0.000 1.139 481 A HN 1.320 nan 8.150 nan 0.000 0.509 482 V N 2.880 122.932 119.914 0.229 0.000 2.448 482 V HA 0.418 4.538 4.120 0.000 0.000 0.295 482 V C 0.097 176.348 176.094 0.261 0.000 1.025 482 V CA -0.690 61.738 62.300 0.213 0.000 0.859 482 V CB 1.628 33.562 31.823 0.186 0.000 0.988 482 V HN 0.894 nan 8.190 nan 0.000 0.431 483 K N 5.343 125.878 120.400 0.226 0.000 2.316 483 K HA 0.649 4.969 4.320 0.000 0.000 0.267 483 K C -0.992 175.760 176.600 0.252 0.000 1.025 483 K CA -0.445 55.979 56.287 0.229 0.000 0.896 483 K CB 0.963 33.584 32.500 0.201 0.000 1.124 483 K HN 0.683 nan 8.250 nan 0.000 0.451 484 M N 5.288 125.058 119.600 0.283 0.000 2.364 484 M HA 0.200 4.680 4.480 0.000 0.000 0.334 484 M C 0.600 177.013 176.300 0.188 0.000 1.107 484 M CA -0.639 54.799 55.300 0.231 0.000 0.988 484 M CB 1.822 34.568 32.600 0.243 0.000 1.673 484 M HN 0.588 nan 8.290 nan 0.000 0.441 485 L N 3.334 124.626 121.223 0.116 0.000 2.162 485 L HA 0.015 4.355 4.340 0.000 0.000 0.205 485 L C 0.538 177.448 176.870 0.066 0.000 1.086 485 L CA 1.244 56.138 54.840 0.089 0.000 0.778 485 L CB -0.228 41.849 42.059 0.030 0.000 0.928 485 L HN 1.057 nan 8.230 nan 0.000 0.446 486 N N 0.540 119.263 118.700 0.038 0.000 2.666 486 N HA -0.200 4.540 4.740 0.000 0.000 0.274 486 N C -0.369 175.162 175.510 0.035 0.000 1.043 486 N CA 0.724 53.798 53.050 0.039 0.000 0.782 486 N CB -1.767 36.772 38.487 0.087 0.000 0.912 486 N HN 0.185 nan 8.380 nan 0.000 0.556 487 V N 0.828 120.749 119.914 0.011 0.000 2.915 487 V HA 0.051 4.172 4.120 0.000 0.000 0.364 487 V C 1.814 177.909 176.094 0.002 0.000 1.354 487 V CA 0.536 62.844 62.300 0.014 0.000 1.213 487 V CB -0.328 31.505 31.823 0.016 0.000 1.268 487 V HN 0.915 nan 8.190 nan 0.000 0.557 488 T N -0.990 113.562 114.554 -0.003 0.000 13.179 488 T HA -0.366 3.984 4.350 0.000 0.000 0.419 488 T C 0.772 175.460 174.700 -0.019 0.000 1.441 488 T CA 1.243 63.337 62.100 -0.010 0.000 2.363 488 T CB -1.350 67.516 68.868 -0.003 0.000 2.812 488 T HN 1.668 nan 8.240 nan 0.000 0.639 489 A N 4.231 127.042 122.820 -0.016 0.000 2.317 489 A HA 0.803 5.123 4.320 0.000 0.000 0.327 489 A C -2.526 175.043 177.584 -0.025 0.000 1.178 489 A CA -1.436 50.587 52.037 -0.022 0.000 0.817 489 A CB 1.087 20.078 19.000 -0.015 0.000 1.189 489 A HN 0.694 nan 8.150 nan 0.000 0.489 490 P HA 0.481 nan 4.420 nan 0.000 0.287 490 P C -0.346 176.933 177.300 -0.036 0.000 1.279 490 P CA -0.339 62.733 63.100 -0.045 0.000 0.867 490 P CB 1.126 32.775 31.700 -0.084 0.000 1.127 491 T N 2.448 116.984 114.554 -0.031 0.000 2.900 491 T HA 0.132 4.482 4.350 0.000 0.000 0.307 491 T C -1.541 173.137 174.700 -0.036 0.000 1.065 491 T CA -0.709 61.375 62.100 -0.027 0.000 1.105 491 T CB -0.434 68.422 68.868 -0.021 0.000 0.979 491 T HN 0.320 nan 8.240 nan 0.000 0.544 492 P HA -0.073 nan 4.420 nan 0.000 0.222 492 P C 1.421 178.696 177.300 -0.042 0.000 1.147 492 P CA 0.829 63.911 63.100 -0.030 0.000 0.790 492 P CB 0.216 31.904 31.700 -0.020 0.000 0.780 493 Q N -0.709 119.062 119.800 -0.048 0.000 2.163 493 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 493 Q C 2.131 178.052 176.000 -0.132 0.000 0.954 493 Q CA 0.886 56.646 55.803 -0.072 0.000 0.851 493 Q CB -0.068 28.641 28.738 -0.048 0.000 0.928 493 Q HN 0.283 nan 8.270 nan 0.000 0.459 494 Q N 0.232 119.964 119.800 -0.113 0.000 2.079 494 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 494 Q C 2.152 178.081 176.000 -0.119 0.000 0.974 494 Q CA 0.897 56.609 55.803 -0.151 0.000 0.840 494 Q CB -0.103 28.592 28.738 -0.072 0.000 0.898 494 Q HN 0.342 nan 8.270 nan 0.000 0.430 495 L N 1.099 122.277 121.223 -0.074 0.000 2.042 495 L HA -0.260 4.080 4.340 0.000 0.000 0.210 495 L C 2.283 179.171 176.870 0.030 0.000 1.076 495 L CA 1.973 56.799 54.840 -0.024 0.000 0.749 495 L CB -0.486 41.555 42.059 -0.029 0.000 0.893 495 L HN 0.324 nan 8.230 nan 0.000 0.432 496 Q N 0.412 120.188 119.800 -0.040 0.000 2.020 496 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 496 Q C 2.169 178.115 176.000 -0.090 0.000 0.982 496 Q CA 2.590 58.359 55.803 -0.057 0.000 0.838 496 Q CB -0.535 28.157 28.738 -0.076 0.000 0.899 496 Q HN 0.533 nan 8.270 nan 0.000 0.423 497 A N -0.223 122.483 122.820 -0.190 0.000 1.940 497 A HA -0.177 4.143 4.320 0.000 0.000 0.219 497 A C 2.067 179.584 177.584 -0.112 0.000 1.176 497 A CA 1.548 53.417 52.037 -0.279 0.000 0.631 497 A CB -1.109 17.412 19.000 -0.799 0.000 0.814 497 A HN 0.564 nan 8.150 nan 0.000 0.446 498 F N 0.751 120.588 119.950 -0.188 0.000 2.069 498 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 498 F C 2.016 177.735 175.800 -0.135 0.000 1.113 498 F CA 2.141 60.073 58.000 -0.113 0.000 1.214 498 F CB -0.054 38.896 39.000 -0.084 0.000 0.978 498 F HN 0.015 nan 8.300 nan 0.000 0.474 499 K N 0.477 120.807 120.400 -0.118 0.000 2.442 499 K HA -0.131 4.189 4.320 0.000 0.000 0.198 499 K C 1.484 177.934 176.600 -0.250 0.000 1.042 499 K CA 0.977 57.121 56.287 -0.239 0.000 0.958 499 K CB -0.618 31.834 32.500 -0.081 0.000 0.766 499 K HN 0.424 nan 8.250 nan 0.000 0.474 500 N N 0.687 119.264 118.700 -0.204 0.000 2.258 500 N HA -0.086 4.654 4.740 0.000 0.000 0.183 500 N C 1.703 177.091 175.510 -0.203 0.000 1.029 500 N CA 0.560 53.508 53.050 -0.169 0.000 0.857 500 N CB 0.202 38.622 38.487 -0.111 0.000 1.008 500 N HN 0.183 nan 8.380 nan 0.000 0.433 501 E N 0.249 120.327 120.200 -0.204 0.000 2.038 501 E HA -0.190 4.160 4.350 0.000 0.000 0.195 501 E C 1.709 178.068 176.600 -0.402 0.000 1.000 501 E CA 1.348 57.629 56.400 -0.199 0.000 0.803 501 E CB 0.019 29.659 29.700 -0.100 0.000 0.750 501 E HN 0.069 nan 8.360 nan 0.000 0.448 502 V N 0.649 120.229 119.914 -0.557 0.000 2.252 502 V HA -0.274 3.846 4.120 0.000 0.000 0.249 502 V C 2.422 178.151 176.094 -0.609 0.000 1.056 502 V CA 2.060 63.925 62.300 -0.725 0.000 1.022 502 V CB -1.197 30.119 31.823 -0.845 0.000 0.641 502 V HN 0.553 nan 8.190 nan 0.000 0.445 503 G N -0.624 107.922 108.800 -0.424 0.000 2.469 503 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 503 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 503 G C 1.620 176.356 174.900 -0.273 0.000 1.136 503 G CA 1.380 46.307 45.100 -0.288 0.000 0.759 503 G HN 0.408 nan 8.290 nan 0.000 0.562 504 V N 0.405 120.142 119.914 -0.295 0.000 2.379 504 V HA 0.026 4.146 4.120 0.000 0.000 0.243 504 V C 2.862 178.715 176.094 -0.401 0.000 1.035 504 V CA 1.094 63.241 62.300 -0.256 0.000 1.035 504 V CB -0.295 31.443 31.823 -0.142 0.000 0.673 504 V HN 0.320 nan 8.190 nan 0.000 0.457 505 L N 0.738 121.594 121.223 -0.611 0.000 2.079 505 L HA -0.179 4.161 4.340 0.000 0.000 0.210 505 L C 2.569 179.036 176.870 -0.670 0.000 1.081 505 L CA 1.794 56.169 54.840 -0.775 0.000 0.752 505 L CB -0.592 40.867 42.059 -1.000 0.000 0.896 505 L HN 0.425 nan 8.230 nan 0.000 0.433 506 R N 0.321 120.381 120.500 -0.733 0.000 2.346 506 R HA -0.086 4.254 4.340 0.000 0.000 0.199 506 R C 1.075 177.270 176.300 -0.174 0.000 1.015 506 R CA 0.696 56.541 56.100 -0.426 0.000 1.058 506 R CB -0.260 29.855 30.300 -0.308 0.000 0.921 506 R HN 0.333 nan 8.270 nan 0.000 0.475 507 K N 0.748 121.043 120.400 -0.175 0.000 2.374 507 K HA 0.059 4.379 4.320 0.000 0.000 0.202 507 K C -0.246 176.356 176.600 0.005 0.000 1.040 507 K CA 0.269 56.516 56.287 -0.066 0.000 1.085 507 K CB 1.494 33.947 32.500 -0.077 0.000 0.873 507 K HN 0.236 nan 8.250 nan 0.000 0.539 508 T N -0.181 114.359 114.554 -0.023 0.000 2.770 508 T HA 0.433 4.783 4.350 0.000 0.000 0.297 508 T C -0.241 174.501 174.700 0.069 0.000 0.997 508 T CA -0.858 61.322 62.100 0.133 0.000 0.949 508 T CB 1.061 69.930 68.868 0.003 0.000 0.941 508 T HN -0.033 nan 8.240 nan 0.000 0.457 509 R N 2.864 123.435 120.500 0.118 0.000 2.415 509 R HA 0.375 4.715 4.340 0.000 0.000 0.292 509 R C -1.064 175.107 176.300 -0.215 0.000 1.295 509 R CA -0.726 55.356 56.100 -0.029 0.000 1.137 509 R CB 0.674 30.985 30.300 0.018 0.000 1.135 509 R HN 0.731 nan 8.270 nan 0.000 0.560 510 H N 1.712 120.540 119.070 -0.405 0.000 3.086 510 H HA 0.040 4.596 4.556 0.000 0.000 0.353 510 H C 0.881 176.034 175.328 -0.292 0.000 1.134 510 H CA -0.386 55.338 56.048 -0.541 0.000 1.248 510 H CB 1.723 30.782 29.762 -1.173 0.000 1.878 510 H HN 0.181 nan 8.280 nan 0.000 0.527 511 V N 3.376 123.078 119.914 -0.352 0.000 2.439 511 V HA -0.300 3.820 4.120 0.000 0.000 0.253 511 V C 1.309 177.441 176.094 0.064 0.000 1.074 511 V CA 2.465 64.687 62.300 -0.130 0.000 1.076 511 V CB -0.589 31.122 31.823 -0.186 0.000 0.664 511 V HN 0.634 nan 8.190 nan 0.000 0.461 512 N N -0.452 118.428 118.700 0.301 0.000 2.270 512 N HA 0.227 4.967 4.740 0.000 0.000 0.198 512 N C -0.177 175.380 175.510 0.079 0.000 1.117 512 N CA -0.073 53.058 53.050 0.135 0.000 0.845 512 N CB 0.393 38.924 38.487 0.074 0.000 0.980 512 N HN 0.335 nan 8.380 nan 0.000 0.486 513 I N 1.687 122.306 120.570 0.082 0.000 2.382 513 I HA 0.182 4.352 4.170 0.000 0.000 0.286 513 I C -0.070 176.094 176.117 0.079 0.000 1.002 513 I CA -1.194 60.169 61.300 0.105 0.000 1.135 513 I CB 0.972 39.018 38.000 0.077 0.000 1.288 513 I HN -0.010 nan 8.210 nan 0.000 0.448 514 L N 6.842 128.149 121.223 0.140 0.000 2.747 514 L HA -0.133 4.207 4.340 0.000 0.000 0.286 514 L C 0.040 176.927 176.870 0.029 0.000 1.216 514 L CA 0.470 55.363 54.840 0.088 0.000 0.930 514 L CB -0.094 42.058 42.059 0.154 0.000 1.216 514 L HN 0.492 nan 8.230 nan 0.000 0.486 515 L N 7.119 128.336 121.223 -0.011 0.000 2.456 515 L HA 0.195 4.535 4.340 0.000 0.000 0.277 515 L C -0.400 176.476 176.870 0.011 0.000 1.124 515 L CA 0.314 55.141 54.840 -0.021 0.000 0.880 515 L CB -0.189 41.837 42.059 -0.054 0.000 1.192 515 L HN 0.519 nan 8.230 nan 0.000 0.463 516 F N 5.896 125.753 119.950 -0.155 0.000 2.495 516 F HA 0.237 4.764 4.527 0.000 0.000 0.365 516 F C 0.756 176.448 175.800 -0.181 0.000 1.090 516 F CA 0.091 57.986 58.000 -0.175 0.000 1.235 516 F CB 0.836 39.676 39.000 -0.266 0.000 1.119 516 F HN 0.677 nan 8.300 nan 0.000 0.562 517 M N 3.831 122.986 119.600 -0.742 0.000 2.800 517 M HA 0.381 4.861 4.480 0.000 0.000 0.257 517 M C 0.735 176.546 176.300 -0.814 0.000 1.309 517 M CA 0.650 55.624 55.300 -0.543 0.000 1.202 517 M CB 0.600 33.179 32.600 -0.035 0.000 1.273 517 M HN 0.785 nan 8.290 nan 0.000 0.528 518 G N -0.622 107.542 108.800 -1.060 0.000 2.349 518 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 518 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 518 G C -2.277 172.526 174.900 -0.162 0.000 1.380 518 G CA -0.826 43.898 45.100 -0.626 0.000 0.811 518 G HN 0.259 nan 8.290 nan 0.000 0.519 519 Y N -1.527 118.764 120.300 -0.014 0.000 2.634 519 Y HA 0.900 5.450 4.550 0.000 0.000 0.340 519 Y C -0.103 175.836 175.900 0.066 0.000 1.058 519 Y CA -1.051 57.120 58.100 0.118 0.000 1.081 519 Y CB 1.984 40.585 38.460 0.236 0.000 1.295 519 Y HN 0.957 nan 8.280 nan 0.000 0.487 520 S N -0.805 115.064 115.700 0.281 0.000 2.579 520 S HA 0.585 5.055 4.470 0.000 0.000 0.272 520 S C -0.213 174.509 174.600 0.203 0.000 1.141 520 S CA 0.052 58.316 58.200 0.108 0.000 0.843 520 S CB 1.495 64.671 63.200 -0.040 0.000 1.122 520 S HN 1.197 nan 8.310 nan 0.000 0.468 521 T N 0.633 115.245 114.554 0.096 0.000 3.105 521 T HA 0.316 4.666 4.350 0.000 0.000 0.257 521 T C 0.869 175.554 174.700 -0.024 0.000 0.949 521 T CA -0.183 61.926 62.100 0.015 0.000 0.959 521 T CB -0.342 68.567 68.868 0.068 0.000 1.205 521 T HN 0.443 nan 8.240 nan 0.000 0.496 522 K N 2.451 122.844 120.400 -0.012 0.000 2.551 522 K HA 0.237 4.557 4.320 0.000 0.000 0.192 522 K C -1.406 175.175 176.600 -0.031 0.000 1.027 522 K CA -0.100 56.175 56.287 -0.021 0.000 1.059 522 K CB -0.248 32.244 32.500 -0.014 0.000 0.831 522 K HN 0.467 nan 8.250 nan 0.000 0.508 523 P HA 0.098 nan 4.420 nan 0.000 0.189 523 P C -0.004 177.265 177.300 -0.052 0.000 1.123 523 P CA 0.225 63.298 63.100 -0.045 0.000 0.859 523 P CB 0.363 32.031 31.700 -0.054 0.000 0.717 524 Q N -0.974 118.790 119.800 -0.060 0.000 2.576 524 Q HA 0.568 4.908 4.340 0.000 0.000 0.249 524 Q C -0.679 175.251 176.000 -0.117 0.000 1.041 524 Q CA -0.928 54.828 55.803 -0.079 0.000 0.928 524 Q CB 0.486 29.192 28.738 -0.053 0.000 1.302 524 Q HN -0.068 nan 8.270 nan 0.000 0.504 525 L N 0.831 121.921 121.223 -0.223 0.000 2.367 525 L HA 0.634 4.974 4.340 0.000 0.000 0.275 525 L C -0.443 176.367 176.870 -0.100 0.000 1.129 525 L CA -0.013 54.555 54.840 -0.453 0.000 0.839 525 L CB 0.608 42.008 42.059 -1.098 0.000 1.133 525 L HN 0.546 nan 8.230 nan 0.000 0.453 526 A N 4.257 127.195 122.820 0.197 0.000 2.488 526 A HA 0.820 5.140 4.320 0.000 0.000 0.298 526 A C -1.064 176.778 177.584 0.430 0.000 1.044 526 A CA -0.499 51.711 52.037 0.289 0.000 0.693 526 A CB 1.299 20.374 19.000 0.124 0.000 1.272 526 A HN 0.460 nan 8.150 nan 0.000 0.402 527 I N 2.407 123.177 120.570 0.334 0.000 2.404 527 I HA 0.472 4.642 4.170 0.000 0.000 0.293 527 I C -0.547 175.682 176.117 0.187 0.000 0.992 527 I CA -0.701 60.771 61.300 0.287 0.000 1.149 527 I CB 1.301 39.451 38.000 0.249 0.000 1.315 527 I HN 0.303 nan 8.210 nan 0.000 0.446 528 V N 5.158 125.142 119.914 0.116 0.000 2.409 528 V HA 0.573 4.693 4.120 0.000 0.000 0.291 528 V C 0.340 176.443 176.094 0.014 0.000 1.020 528 V CA -0.427 61.885 62.300 0.020 0.000 0.848 528 V CB 1.641 33.378 31.823 -0.143 0.000 0.990 528 V HN 0.949 nan 8.190 nan 0.000 0.430 529 T N 1.235 115.832 114.554 0.071 0.000 2.907 529 T HA 0.567 4.917 4.350 0.000 0.000 0.290 529 T C -0.297 174.449 174.700 0.076 0.000 1.066 529 T CA -0.854 61.280 62.100 0.056 0.000 1.012 529 T CB 1.850 70.753 68.868 0.057 0.000 1.184 529 T HN 0.797 nan 8.240 nan 0.000 0.522 530 Q N 1.460 121.285 119.800 0.042 0.000 2.326 530 Q HA -0.035 4.305 4.340 0.000 0.000 0.314 530 Q C -0.527 175.530 176.000 0.095 0.000 1.091 530 Q CA -0.540 55.297 55.803 0.057 0.000 0.974 530 Q CB 0.522 29.235 28.738 -0.042 0.000 1.220 530 Q HN 0.789 nan 8.270 nan 0.000 0.398 531 W N 4.420 125.722 121.300 0.002 0.000 2.345 531 W HA 0.335 4.995 4.660 -0.000 0.000 0.308 531 W C -1.463 175.086 176.519 0.050 0.000 1.273 531 W CA -1.181 56.170 57.345 0.009 0.000 1.243 531 W CB 1.012 30.494 29.460 0.037 0.000 1.260 531 W HN 0.667 nan 8.180 nan 0.000 0.509 532 C N 6.221 125.115 119.300 -0.677 0.000 2.347 532 C HA 0.148 4.608 4.460 0.000 0.000 0.353 532 C C 0.401 175.011 174.990 -0.635 0.000 1.273 532 C CA -0.267 58.517 59.018 -0.389 0.000 1.861 532 C CB 0.374 27.968 27.740 -0.243 0.000 2.420 532 C HN 0.557 nan 8.230 nan 0.000 0.542 533 E N 1.376 121.512 120.200 -0.107 0.000 2.259 533 E HA 0.490 4.840 4.350 0.000 0.000 0.281 533 E C 0.404 177.010 176.600 0.010 0.000 1.037 533 E CA 1.187 57.602 56.400 0.025 0.000 0.854 533 E CB 0.609 30.383 29.700 0.123 0.000 1.051 533 E HN 1.088 nan 8.360 nan 0.000 0.409 534 G N 2.563 111.395 108.800 0.053 0.000 3.172 534 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 534 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 534 G C 0.209 175.188 174.900 0.131 0.000 1.009 534 G CA -0.163 45.020 45.100 0.138 0.000 0.787 534 G HN 0.557 nan 8.290 nan 0.000 0.559 535 S N 0.177 115.938 115.700 0.102 0.000 2.587 535 S HA 0.714 5.184 4.470 0.000 0.000 0.252 535 S C 1.787 176.553 174.600 0.276 0.000 1.282 535 S CA 0.666 58.902 58.200 0.060 0.000 0.977 535 S CB 0.005 63.064 63.200 -0.235 0.000 1.015 535 S HN 2.319 nan 8.310 nan 0.000 0.557 536 S N 0.560 116.417 115.700 0.262 0.000 2.600 536 S HA 0.160 4.630 4.470 0.000 0.000 0.265 536 S C 1.153 175.885 174.600 0.220 0.000 1.325 536 S CA -0.440 57.831 58.200 0.119 0.000 1.002 536 S CB 0.478 63.653 63.200 -0.041 0.000 0.921 536 S HN 0.623 nan 8.310 nan 0.000 0.554 537 L N 1.235 122.504 121.223 0.077 0.000 2.079 537 L HA -0.049 4.291 4.340 0.000 0.000 0.210 537 L C 2.101 179.052 176.870 0.134 0.000 1.081 537 L CA 1.894 56.802 54.840 0.113 0.000 0.752 537 L CB -1.388 40.663 42.059 -0.012 0.000 0.896 537 L HN 0.891 nan 8.230 nan 0.000 0.433 538 Y N -0.588 119.723 120.300 0.019 0.000 2.097 538 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 538 Y C 2.864 178.803 175.900 0.066 0.000 1.152 538 Y CA 2.364 60.507 58.100 0.071 0.000 1.136 538 Y CB -0.556 37.978 38.460 0.123 0.000 0.975 538 Y HN 0.416 nan 8.280 nan 0.000 0.498 539 H N -1.058 118.131 119.070 0.198 0.000 2.319 539 H HA -0.220 4.336 4.556 0.000 0.000 0.297 539 H C 2.110 177.385 175.328 -0.087 0.000 1.097 539 H CA 2.197 58.285 56.048 0.067 0.000 1.285 539 H CB -0.256 29.529 29.762 0.039 0.000 1.368 539 H HN 0.497 nan 8.280 nan 0.000 0.495 540 H N -0.418 118.677 119.070 0.041 0.000 2.357 540 H HA -0.107 4.449 4.556 0.000 0.000 0.301 540 H C 2.367 177.601 175.328 -0.157 0.000 1.082 540 H CA 1.046 57.082 56.048 -0.020 0.000 1.342 540 H CB 0.209 30.081 29.762 0.184 0.000 1.389 540 H HN 0.267 nan 8.280 nan 0.000 0.511 541 L N -0.026 121.104 121.223 -0.154 0.000 2.095 541 L HA -0.091 4.249 4.340 0.000 0.000 0.204 541 L C 1.948 178.525 176.870 -0.488 0.000 1.080 541 L CA 1.657 56.255 54.840 -0.404 0.000 0.759 541 L CB -0.489 41.144 42.059 -0.711 0.000 0.914 541 L HN 0.356 nan 8.230 nan 0.000 0.439 542 H N -2.795 116.113 119.070 -0.270 0.000 2.855 542 H HA 0.312 4.868 4.556 0.000 0.000 0.259 542 H C 2.086 177.252 175.328 -0.270 0.000 0.972 542 H CA 0.324 56.177 56.048 -0.325 0.000 1.213 542 H CB 0.997 30.422 29.762 -0.562 0.000 1.451 542 H HN 0.210 nan 8.280 nan 0.000 0.484 543 I N 0.909 121.339 120.570 -0.234 0.000 2.685 543 I HA -0.037 4.133 4.170 0.000 0.000 0.251 543 I C 1.976 177.936 176.117 -0.262 0.000 1.102 543 I CA 0.697 61.860 61.300 -0.228 0.000 1.442 543 I CB 0.219 38.063 38.000 -0.261 0.000 1.194 543 I HN 0.027 nan 8.210 nan 0.000 0.448 544 I N -1.742 118.603 120.570 -0.375 0.000 3.883 544 I HA 0.218 4.388 4.170 0.000 0.000 0.326 544 I C -0.044 175.970 176.117 -0.172 0.000 1.283 544 I CA 0.013 61.162 61.300 -0.251 0.000 1.161 544 I CB -0.231 37.610 38.000 -0.265 0.000 1.012 544 I HN 0.124 nan 8.210 nan 0.000 0.421 545 E N 1.934 122.033 120.200 -0.168 0.000 2.228 545 E HA -0.170 4.180 4.350 0.000 0.000 0.213 545 E C -0.440 176.071 176.600 -0.148 0.000 1.282 545 E CA 0.540 56.864 56.400 -0.127 0.000 0.707 545 E CB -1.662 27.986 29.700 -0.087 0.000 1.150 545 E HN 0.547 nan 8.360 nan 0.000 0.362 546 T N 1.527 115.967 114.554 -0.189 0.000 2.792 546 T HA -0.026 4.324 4.350 0.000 0.000 0.286 546 T C 0.611 175.059 174.700 -0.421 0.000 0.970 546 T CA 0.225 62.115 62.100 -0.351 0.000 1.187 546 T CB 0.539 69.082 68.868 -0.543 0.000 0.915 546 T HN 0.157 nan 8.240 nan 0.000 0.529 547 K N 5.189 125.404 120.400 -0.308 0.000 2.220 547 K HA 0.185 4.505 4.320 0.000 0.000 0.283 547 K C -0.550 175.911 176.600 -0.231 0.000 1.098 547 K CA -0.276 55.894 56.287 -0.196 0.000 0.928 547 K CB -0.089 32.346 32.500 -0.109 0.000 1.214 547 K HN 0.409 nan 8.250 nan 0.000 0.442 548 F N 1.994 121.917 119.950 -0.045 0.000 2.375 548 F HA 0.131 4.658 4.527 0.000 0.000 0.313 548 F C 0.863 176.637 175.800 -0.043 0.000 1.176 548 F CA -0.482 57.488 58.000 -0.051 0.000 1.142 548 F CB 0.694 39.653 39.000 -0.069 0.000 1.275 548 F HN 0.440 nan 8.300 nan 0.000 0.544 549 E N 0.531 120.846 120.200 0.192 0.000 2.283 549 E HA 0.164 4.515 4.350 0.000 0.000 0.271 549 E C 0.676 177.312 176.600 0.059 0.000 1.031 549 E CA -0.569 55.883 56.400 0.087 0.000 0.868 549 E CB 0.960 30.692 29.700 0.055 0.000 1.094 549 E HN 0.492 nan 8.360 nan 0.000 0.401 550 M N 1.906 121.522 119.600 0.026 0.000 2.089 550 M HA -0.186 4.294 4.480 0.000 0.000 0.257 550 M C 1.166 177.458 176.300 -0.013 0.000 1.071 550 M CA 1.737 57.037 55.300 0.000 0.000 1.096 550 M CB -0.456 32.140 32.600 -0.006 0.000 1.330 550 M HN 0.706 nan 8.290 nan 0.000 0.403 551 I N -0.213 120.354 120.570 -0.005 0.000 2.145 551 I HA -0.334 3.836 4.170 0.000 0.000 0.244 551 I C 2.375 178.474 176.117 -0.030 0.000 1.075 551 I CA 2.100 63.393 61.300 -0.012 0.000 1.332 551 I CB -1.084 36.914 38.000 -0.002 0.000 1.033 551 I HN 0.358 nan 8.210 nan 0.000 0.410 552 K N 1.099 121.479 120.400 -0.033 0.000 2.062 552 K HA -0.081 4.239 4.320 0.000 0.000 0.205 552 K C 2.111 178.599 176.600 -0.187 0.000 1.051 552 K CA 1.115 57.347 56.287 -0.092 0.000 0.941 552 K CB -0.204 32.263 32.500 -0.055 0.000 0.719 552 K HN 0.228 nan 8.250 nan 0.000 0.440 553 L N 0.968 122.087 121.223 -0.173 0.000 1.990 553 L HA -0.232 4.108 4.340 0.000 0.000 0.213 553 L C 2.422 179.212 176.870 -0.132 0.000 1.072 553 L CA 1.562 56.284 54.840 -0.197 0.000 0.755 553 L CB -0.527 41.467 42.059 -0.109 0.000 0.889 553 L HN 0.222 nan 8.230 nan 0.000 0.432 554 I N -0.269 120.255 120.570 -0.077 0.000 2.423 554 I HA -0.306 3.864 4.170 0.000 0.000 0.254 554 I C 2.072 178.170 176.117 -0.033 0.000 1.151 554 I CA 1.381 62.657 61.300 -0.040 0.000 1.421 554 I CB -0.363 37.624 38.000 -0.021 0.000 1.079 554 I HN 0.347 nan 8.210 nan 0.000 0.431 555 D N 1.191 121.554 120.400 -0.061 0.000 2.103 555 D HA -0.109 4.532 4.640 0.000 0.000 0.199 555 D C 2.149 178.412 176.300 -0.062 0.000 0.978 555 D CA 1.130 55.098 54.000 -0.053 0.000 0.829 555 D CB 0.032 40.794 40.800 -0.063 0.000 0.981 555 D HN 0.231 nan 8.370 nan 0.000 0.464 556 I N 0.511 121.006 120.570 -0.126 0.000 2.335 556 I HA -0.239 3.931 4.170 0.000 0.000 0.251 556 I C 2.371 178.462 176.117 -0.044 0.000 1.129 556 I CA 0.958 62.179 61.300 -0.132 0.000 1.402 556 I CB -0.234 37.608 38.000 -0.264 0.000 1.069 556 I HN 0.055 nan 8.210 nan 0.000 0.424 557 A N 0.618 123.424 122.820 -0.022 0.000 1.873 557 A HA -0.217 4.103 4.320 0.000 0.000 0.215 557 A C 2.487 180.183 177.584 0.188 0.000 1.186 557 A CA 1.466 53.557 52.037 0.090 0.000 0.616 557 A CB -0.561 18.467 19.000 0.047 0.000 0.823 557 A HN 0.295 nan 8.150 nan 0.000 0.442 558 R N -0.574 119.979 120.500 0.088 0.000 2.070 558 R HA -0.170 4.170 4.340 0.000 0.000 0.233 558 R C 2.436 178.757 176.300 0.036 0.000 1.137 558 R CA 1.967 58.107 56.100 0.067 0.000 0.945 558 R CB -0.361 29.958 30.300 0.032 0.000 0.845 558 R HN 0.697 nan 8.270 nan 0.000 0.430 559 Q N -0.901 118.910 119.800 0.019 0.000 2.124 559 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 559 Q C 1.970 177.957 176.000 -0.022 0.000 0.977 559 Q CA 2.227 58.033 55.803 0.004 0.000 0.850 559 Q CB 0.016 28.755 28.738 0.002 0.000 0.901 559 Q HN 0.383 nan 8.270 nan 0.000 0.429 560 T N 0.563 115.126 114.554 0.015 0.000 2.746 560 T HA -0.144 4.206 4.350 0.000 0.000 0.267 560 T C 1.871 176.477 174.700 -0.157 0.000 1.039 560 T CA 1.159 63.261 62.100 0.003 0.000 1.142 560 T CB -0.300 68.671 68.868 0.172 0.000 0.866 560 T HN 0.394 nan 8.240 nan 0.000 0.444 561 A N 1.191 123.928 122.820 -0.139 0.000 1.933 561 A HA -0.178 4.142 4.320 0.000 0.000 0.218 561 A C 2.278 179.620 177.584 -0.404 0.000 1.175 561 A CA 1.937 53.712 52.037 -0.437 0.000 0.628 561 A CB -0.709 18.168 19.000 -0.205 0.000 0.814 561 A HN 0.426 nan 8.150 nan 0.000 0.444 562 Q N -0.182 119.490 119.800 -0.214 0.000 2.050 562 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 562 Q C 2.013 177.823 176.000 -0.318 0.000 0.980 562 Q CA 2.253 57.953 55.803 -0.172 0.000 0.840 562 Q CB -1.014 27.705 28.738 -0.032 0.000 0.898 562 Q HN 0.487 nan 8.270 nan 0.000 0.424 563 G N 0.042 108.646 108.800 -0.326 0.000 2.418 563 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 563 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 563 G C 1.286 175.954 174.900 -0.386 0.000 1.158 563 G CA 1.152 46.028 45.100 -0.373 0.000 0.771 563 G HN 0.263 nan 8.290 nan 0.000 0.545 564 M N 0.908 120.142 119.600 -0.610 0.000 2.080 564 M HA -0.050 4.430 4.480 0.000 0.000 0.260 564 M C 2.055 177.791 176.300 -0.940 0.000 1.068 564 M CA 1.309 56.010 55.300 -1.000 0.000 1.109 564 M CB -1.155 30.261 32.600 -1.974 0.000 1.342 564 M HN 0.212 nan 8.290 nan 0.000 0.405 565 D N -0.807 119.143 120.400 -0.750 0.000 2.218 565 D HA -0.205 4.435 4.640 0.000 0.000 0.204 565 D C 1.923 178.083 176.300 -0.234 0.000 0.976 565 D CA 0.963 54.736 54.000 -0.379 0.000 0.853 565 D CB -0.109 40.569 40.800 -0.203 0.000 0.939 565 D HN 0.419 nan 8.370 nan 0.000 0.481 566 Y N 0.622 120.702 120.300 -0.366 0.000 2.163 566 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 566 Y C 2.023 177.819 175.900 -0.173 0.000 1.136 566 Y CA 1.378 59.313 58.100 -0.274 0.000 1.147 566 Y CB -0.381 37.785 38.460 -0.490 0.000 0.987 566 Y HN -0.041 nan 8.280 nan 0.000 0.509 567 L N -0.480 120.613 121.223 -0.215 0.000 1.989 567 L HA -0.314 4.026 4.340 0.000 0.000 0.211 567 L C 2.452 179.282 176.870 -0.067 0.000 1.071 567 L CA 2.069 56.834 54.840 -0.126 0.000 0.749 567 L CB -0.914 41.169 42.059 0.040 0.000 0.890 567 L HN 0.380 nan 8.230 nan 0.000 0.431 568 H N -0.961 117.935 119.070 -0.289 0.000 2.491 568 H HA -0.049 4.507 4.556 0.000 0.000 0.290 568 H C 2.170 177.247 175.328 -0.419 0.000 1.050 568 H CA 0.442 56.191 56.048 -0.498 0.000 1.309 568 H CB 0.207 29.480 29.762 -0.816 0.000 1.392 568 H HN 0.404 nan 8.280 nan 0.000 0.554 569 A N 1.078 123.785 122.820 -0.188 0.000 2.119 569 A HA -0.076 4.244 4.320 0.000 0.000 0.217 569 A C 1.685 179.185 177.584 -0.140 0.000 1.153 569 A CA 0.844 52.789 52.037 -0.154 0.000 0.692 569 A CB 0.026 18.938 19.000 -0.147 0.000 0.799 569 A HN 0.279 nan 8.150 nan 0.000 0.458 570 K N -0.173 120.117 120.400 -0.184 0.000 2.440 570 K HA 0.268 4.588 4.320 0.000 0.000 0.206 570 K C 0.044 176.634 176.600 -0.017 0.000 1.025 570 K CA 0.376 56.581 56.287 -0.138 0.000 1.135 570 K CB 0.315 32.662 32.500 -0.255 0.000 0.856 570 K HN 0.242 nan 8.250 nan 0.000 0.502 571 S N 0.929 116.674 115.700 0.075 0.000 3.521 571 S HA -0.162 4.308 4.470 0.000 0.000 0.328 571 S C 0.153 174.872 174.600 0.198 0.000 1.165 571 S CA 0.548 58.880 58.200 0.221 0.000 0.941 571 S CB -1.521 61.757 63.200 0.130 0.000 0.951 571 S HN 0.392 nan 8.310 nan 0.000 0.539 572 I N 1.563 122.246 120.570 0.188 0.000 2.331 572 I HA 0.402 4.572 4.170 0.000 0.000 0.292 572 I C 0.350 176.668 176.117 0.335 0.000 0.998 572 I CA -0.337 61.082 61.300 0.198 0.000 1.267 572 I CB 1.057 39.151 38.000 0.157 0.000 1.386 572 I HN 0.172 nan 8.210 nan 0.000 0.476 573 I N 5.641 126.364 120.570 0.255 0.000 2.362 573 I HA 0.152 4.322 4.170 0.000 0.000 0.289 573 I C 1.283 177.524 176.117 0.207 0.000 0.994 573 I CA -0.521 60.953 61.300 0.289 0.000 1.158 573 I CB 1.459 39.556 38.000 0.162 0.000 1.315 573 I HN 0.660 nan 8.210 nan 0.000 0.451 574 H N 6.519 125.683 119.070 0.155 0.000 2.389 574 H HA -0.044 4.512 4.556 0.000 0.000 0.299 574 H C 1.190 176.479 175.328 -0.064 0.000 1.081 574 H CA 1.575 57.605 56.048 -0.031 0.000 1.345 574 H CB 0.418 30.121 29.762 -0.098 0.000 1.393 574 H HN 0.615 nan 8.280 nan 0.000 0.520 575 R N -0.751 119.852 120.500 0.171 0.000 3.997 575 R HA -0.222 4.118 4.340 0.000 0.000 0.431 575 R C -0.246 176.151 176.300 0.162 0.000 1.066 575 R CA 1.500 57.643 56.100 0.071 0.000 1.382 575 R CB -1.190 28.913 30.300 -0.328 0.000 1.978 575 R HN 0.381 nan 8.270 nan 0.000 0.550 576 D N -0.630 119.935 120.400 0.274 0.000 2.996 576 D HA 0.176 4.816 4.640 0.000 0.000 0.343 576 D C -0.629 175.725 176.300 0.091 0.000 1.574 576 D CA -0.268 53.841 54.000 0.181 0.000 0.773 576 D CB 0.410 41.235 40.800 0.041 0.000 1.241 576 D HN 0.107 nan 8.370 nan 0.000 0.469 577 L N 1.750 122.945 121.223 -0.047 0.000 2.485 577 L HA 0.253 4.593 4.340 0.000 0.000 0.275 577 L C -0.206 176.399 176.870 -0.442 0.000 1.207 577 L CA 0.825 55.425 54.840 -0.401 0.000 0.855 577 L CB 0.233 42.141 42.059 -0.251 0.000 1.114 577 L HN 0.258 nan 8.230 nan 0.000 0.485 578 K N -0.067 119.937 120.400 -0.660 0.000 2.870 578 K HA 0.082 4.402 4.320 0.000 0.000 0.290 578 K C 0.130 176.294 176.600 -0.726 0.000 1.070 578 K CA -0.194 55.329 56.287 -1.273 0.000 0.843 578 K CB 0.520 31.836 32.500 -1.973 0.000 1.475 578 K HN 0.342 nan 8.250 nan 0.000 0.359 579 S N -0.190 115.222 115.700 -0.480 0.000 2.547 579 S HA -0.112 4.358 4.470 0.000 0.000 0.235 579 S C 0.819 175.308 174.600 -0.185 0.000 0.980 579 S CA 0.797 58.923 58.200 -0.124 0.000 0.941 579 S CB -0.595 62.732 63.200 0.211 0.000 0.763 579 S HN 0.559 nan 8.310 nan 0.000 0.532 580 N N 2.396 120.883 118.700 -0.355 0.000 2.409 580 N HA 0.054 4.794 4.740 0.000 0.000 0.179 580 N C 0.265 175.447 175.510 -0.546 0.000 1.032 580 N CA 0.612 53.440 53.050 -0.370 0.000 0.898 580 N CB -0.228 38.010 38.487 -0.415 0.000 0.971 580 N HN 0.464 nan 8.380 nan 0.000 0.441 581 N N 0.454 118.821 118.700 -0.555 0.000 2.238 581 N HA 0.225 4.965 4.740 0.000 0.000 0.222 581 N C -0.452 174.672 175.510 -0.643 0.000 1.133 581 N CA 0.065 52.792 53.050 -0.539 0.000 0.854 581 N CB 1.136 39.477 38.487 -0.244 0.000 1.041 581 N HN 0.203 nan 8.380 nan 0.000 0.510 582 I N 1.097 121.210 120.570 -0.761 0.000 2.420 582 I HA 0.328 4.498 4.170 0.000 0.000 0.282 582 I C -0.874 174.938 176.117 -0.509 0.000 1.019 582 I CA -0.601 60.422 61.300 -0.462 0.000 1.130 582 I CB 0.519 38.374 38.000 -0.241 0.000 1.262 582 I HN -0.224 nan 8.210 nan 0.000 0.454 583 F N 5.744 125.699 119.950 0.009 0.000 2.450 583 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 583 F C 0.105 175.924 175.800 0.031 0.000 1.093 583 F CA -0.833 57.177 58.000 0.016 0.000 1.003 583 F CB 1.395 40.378 39.000 -0.028 0.000 1.151 583 F HN 0.139 nan 8.300 nan 0.000 0.474 584 L N 3.805 125.165 121.223 0.229 0.000 2.270 584 L HA 0.226 4.566 4.340 0.000 0.000 0.286 584 L C 0.075 177.038 176.870 0.155 0.000 1.059 584 L CA -0.300 54.626 54.840 0.142 0.000 0.839 584 L CB 0.243 42.356 42.059 0.090 0.000 1.221 584 L HN 0.680 nan 8.230 nan 0.000 0.431 585 H N 5.658 124.758 119.070 0.050 0.000 2.646 585 H HA 0.010 4.567 4.556 0.000 0.000 0.325 585 H C 0.112 175.459 175.328 0.032 0.000 1.075 585 H CA -0.117 55.945 56.048 0.023 0.000 1.421 585 H CB 1.076 30.846 29.762 0.013 0.000 1.461 585 H HN 0.556 nan 8.280 nan 0.000 0.525 586 E N 3.475 123.373 120.200 -0.503 0.000 2.450 586 E HA -0.270 4.080 4.350 0.000 0.000 0.244 586 E C 0.069 176.606 176.600 -0.105 0.000 1.226 586 E CA 1.258 57.465 56.400 -0.322 0.000 0.720 586 E CB -1.151 28.309 29.700 -0.399 0.000 1.254 586 E HN 0.835 nan 8.360 nan 0.000 0.399 587 D N -1.847 118.533 120.400 -0.032 0.000 2.997 587 D HA -0.244 4.396 4.640 0.000 0.000 0.226 587 D C 1.013 177.309 176.300 -0.007 0.000 1.189 587 D CA 1.570 55.575 54.000 0.008 0.000 0.834 587 D CB -0.641 40.183 40.800 0.041 0.000 1.105 587 D HN 0.388 nan 8.370 nan 0.000 0.415 588 L N -4.429 116.785 121.223 -0.016 0.000 3.284 588 L HA 0.300 4.640 4.340 0.000 0.000 0.294 588 L C 0.399 177.269 176.870 0.000 0.000 1.183 588 L CA 0.138 54.969 54.840 -0.015 0.000 1.056 588 L CB -0.591 41.463 42.059 -0.009 0.000 1.513 588 L HN -0.161 nan 8.230 nan 0.000 0.601 589 T N 0.985 115.563 114.554 0.039 0.000 2.797 589 T HA 0.713 5.063 4.350 0.000 0.000 0.279 589 T C -0.184 174.563 174.700 0.078 0.000 0.991 589 T CA -0.450 61.692 62.100 0.070 0.000 0.979 589 T CB 2.688 71.635 68.868 0.133 0.000 0.943 589 T HN -0.086 nan 8.240 nan 0.000 0.444 590 V N 4.814 124.756 119.914 0.046 0.000 2.406 590 V HA 0.336 4.456 4.120 0.000 0.000 0.272 590 V C -0.095 176.041 176.094 0.071 0.000 1.043 590 V CA -0.610 61.715 62.300 0.042 0.000 0.915 590 V CB 0.766 32.587 31.823 -0.002 0.000 0.988 590 V HN 0.669 nan 8.190 nan 0.000 0.466 591 K N 6.186 126.656 120.400 0.117 0.000 2.339 591 K HA 0.550 4.870 4.320 0.000 0.000 0.264 591 K C -0.600 176.114 176.600 0.191 0.000 0.986 591 K CA -0.465 55.908 56.287 0.144 0.000 0.866 591 K CB 2.173 34.759 32.500 0.143 0.000 1.103 591 K HN 0.483 nan 8.250 nan 0.000 0.441 592 I N 1.367 122.025 120.570 0.147 0.000 2.496 592 I HA 0.296 4.466 4.170 0.000 0.000 0.285 592 I C 0.647 176.985 176.117 0.369 0.000 1.080 592 I CA 0.227 61.613 61.300 0.142 0.000 1.404 592 I CB 1.139 39.172 38.000 0.054 0.000 1.403 592 I HN 0.670 nan 8.210 nan 0.000 0.539 593 G N 4.591 113.630 108.800 0.398 0.000 2.505 593 G HA2 0.468 4.428 3.960 0.000 0.000 0.292 593 G HA3 0.468 4.428 3.960 0.000 0.000 0.292 593 G C -1.902 173.265 174.900 0.444 0.000 1.332 593 G CA -0.294 45.167 45.100 0.603 0.000 1.286 593 G HN 0.568 nan 8.290 nan 0.000 0.606 594 D N 1.288 121.829 120.400 0.234 0.000 2.234 594 D HA 0.083 4.723 4.640 0.000 0.000 0.164 594 D C -1.526 174.646 176.300 -0.213 0.000 1.026 594 D CA -0.499 53.597 54.000 0.159 0.000 0.924 594 D CB 0.547 41.412 40.800 0.108 0.000 3.628 594 D HN 0.177 nan 8.370 nan 0.000 0.486 595 F N 1.668 121.570 119.950 -0.080 0.000 2.761 595 F HA 0.389 4.916 4.527 -0.000 0.000 0.367 595 F C 1.411 177.143 175.800 -0.114 0.000 1.386 595 F CA -0.509 57.379 58.000 -0.186 0.000 1.177 595 F CB 1.741 40.642 39.000 -0.164 0.000 1.092 595 F HN 0.407 nan 8.300 nan 0.000 0.517 596 G N 3.081 111.894 108.800 0.022 0.000 2.778 596 G HA2 0.412 4.372 3.960 0.000 0.000 0.287 596 G HA3 0.412 4.372 3.960 0.000 0.000 0.287 596 G C -0.234 174.637 174.900 -0.048 0.000 0.747 596 G CA 0.134 45.291 45.100 0.094 0.000 1.961 596 G HN 0.477 nan 8.290 nan 0.000 0.539 597 L N -0.589 120.602 121.223 -0.054 0.000 2.801 597 L HA 0.981 5.321 4.340 0.000 0.000 0.264 597 L C -0.788 176.050 176.870 -0.053 0.000 1.086 597 L CA -1.470 53.308 54.840 -0.102 0.000 0.920 597 L CB 1.448 43.408 42.059 -0.165 0.000 1.529 597 L HN 0.314 nan 8.230 nan 0.000 0.399 598 A N -0.001 122.790 122.820 -0.048 0.000 2.384 598 A HA 0.917 5.237 4.320 0.000 0.000 0.312 598 A C -0.465 177.119 177.584 0.000 0.000 1.113 598 A CA -0.448 51.567 52.037 -0.036 0.000 0.779 598 A CB 1.814 20.777 19.000 -0.062 0.000 1.307 598 A HN 0.788 nan 8.150 nan 0.000 0.436 599 T N -0.341 114.206 114.554 -0.011 0.000 2.919 599 T HA 0.673 5.024 4.350 0.000 0.000 0.282 599 T C 0.120 174.812 174.700 -0.013 0.000 1.020 599 T CA 0.251 62.352 62.100 0.001 0.000 0.994 599 T CB 1.149 70.010 68.868 -0.012 0.000 1.180 599 T HN 1.668 nan 8.240 nan 0.000 0.566 616 S N 0.130 115.892 115.700 0.102 0.000 2.429 616 S HA 0.410 4.880 4.470 0.000 0.000 0.302 616 S C 1.384 176.145 174.600 0.268 0.000 1.115 616 S CA -0.412 57.898 58.200 0.184 0.000 1.095 616 S CB 0.797 64.117 63.200 0.200 0.000 0.987 616 S HN 0.701 nan 8.310 nan 0.000 0.474 617 I N 0.943 121.649 120.570 0.226 0.000 3.462 617 I HA 0.174 4.344 4.170 0.000 0.000 0.290 617 I C 1.186 177.409 176.117 0.177 0.000 1.236 617 I CA 0.200 61.607 61.300 0.178 0.000 1.418 617 I CB -0.130 37.937 38.000 0.111 0.000 1.102 617 I HN 0.392 nan 8.210 nan 0.000 0.441 618 L N 0.570 121.864 121.223 0.119 0.000 2.261 618 L HA -0.071 4.269 4.340 0.000 0.000 0.216 618 L C 1.768 178.483 176.870 -0.258 0.000 1.114 618 L CA 1.638 56.367 54.840 -0.184 0.000 0.777 618 L CB -0.855 40.822 42.059 -0.637 0.000 0.910 618 L HN 0.516 nan 8.230 nan 0.000 0.440 619 W N -2.128 119.256 121.300 0.140 0.000 3.127 619 W HA 0.264 4.924 4.660 -0.000 0.000 0.344 619 W C 0.446 177.139 176.519 0.289 0.000 1.151 619 W CA -0.502 56.956 57.345 0.189 0.000 1.765 619 W CB -0.065 29.470 29.460 0.126 0.000 1.085 619 W HN 0.062 nan 8.180 nan 0.000 0.596 620 M N 0.957 120.769 119.600 0.353 0.000 2.200 620 M HA 0.309 4.789 4.480 0.000 0.000 0.355 620 M C 0.709 176.929 176.300 -0.132 0.000 1.283 620 M CA -0.042 55.353 55.300 0.159 0.000 1.124 620 M CB 0.947 33.593 32.600 0.077 0.000 1.625 620 M HN -0.245 nan 8.290 nan 0.000 0.463 621 A N 5.802 128.390 122.820 -0.388 0.000 2.445 621 A HA 0.293 4.613 4.320 0.000 0.000 0.242 621 A C -1.514 175.740 177.584 -0.552 0.000 1.075 621 A CA -1.289 50.158 52.037 -0.983 0.000 0.777 621 A CB -0.380 18.259 19.000 -0.602 0.000 1.013 621 A HN 0.636 nan 8.150 nan 0.000 0.493 622 P HA -0.293 nan 4.420 nan 0.000 0.216 622 P C 1.299 178.445 177.300 -0.256 0.000 1.157 622 P CA 2.007 64.917 63.100 -0.316 0.000 0.880 622 P CB -0.093 31.444 31.700 -0.271 0.000 0.791 623 E N 0.018 120.068 120.200 -0.250 0.000 2.097 623 E HA -0.145 4.205 4.350 0.000 0.000 0.196 623 E C 1.894 178.357 176.600 -0.228 0.000 1.000 623 E CA 1.629 57.906 56.400 -0.205 0.000 0.804 623 E CB -1.359 28.234 29.700 -0.178 0.000 0.740 623 E HN 0.097 nan 8.360 nan 0.000 0.454 624 V N 1.673 121.416 119.914 -0.285 0.000 2.323 624 V HA -0.183 3.937 4.120 0.000 0.000 0.244 624 V C 2.580 178.542 176.094 -0.221 0.000 1.041 624 V CA 1.585 63.673 62.300 -0.354 0.000 1.025 624 V CB -0.451 31.127 31.823 -0.410 0.000 0.656 624 V HN 0.233 nan 8.190 nan 0.000 0.451 625 I N 0.585 121.049 120.570 -0.176 0.000 2.756 625 I HA -0.170 4.000 4.170 0.000 0.000 0.262 625 I C 2.453 178.514 176.117 -0.093 0.000 1.225 625 I CA 1.105 62.340 61.300 -0.108 0.000 1.472 625 I CB -0.052 37.886 38.000 -0.104 0.000 1.094 625 I HN 0.350 nan 8.210 nan 0.000 0.454 626 R N -0.266 120.163 120.500 -0.119 0.000 2.334 626 R HA 0.127 4.467 4.340 0.000 0.000 0.212 626 R C 0.543 176.800 176.300 -0.071 0.000 0.897 626 R CA -0.332 55.712 56.100 -0.093 0.000 1.056 626 R CB 0.237 30.465 30.300 -0.120 0.000 1.046 626 R HN 0.061 nan 8.270 nan 0.000 0.513 627 M N 2.682 122.231 119.600 -0.084 0.000 2.303 627 M HA -0.206 4.274 4.480 0.000 0.000 0.189 627 M C 0.097 176.368 176.300 -0.048 0.000 0.688 627 M CA 0.819 56.083 55.300 -0.060 0.000 0.479 627 M CB -1.615 30.969 32.600 -0.025 0.000 1.094 627 M HN 0.522 nan 8.290 nan 0.000 0.907 628 Q N 0.554 120.316 119.800 -0.063 0.000 2.033 628 Q HA 0.082 4.422 4.340 0.000 0.000 0.196 628 Q C 0.769 176.747 176.000 -0.037 0.000 0.970 628 Q CA 1.717 57.490 55.803 -0.050 0.000 0.828 628 Q CB 0.162 28.863 28.738 -0.061 0.000 0.895 628 Q HN 0.763 nan 8.270 nan 0.000 0.440 629 D N -0.904 119.473 120.400 -0.039 0.000 2.687 629 D HA 0.208 4.848 4.640 0.000 0.000 0.264 629 D C 0.104 176.396 176.300 -0.014 0.000 1.091 629 D CA -0.752 53.233 54.000 -0.025 0.000 1.123 629 D CB 1.150 41.933 40.800 -0.028 0.000 1.407 629 D HN -0.018 nan 8.370 nan 0.000 0.591 630 K N -0.937 119.460 120.400 -0.005 0.000 2.160 630 K HA -0.177 4.143 4.320 0.000 0.000 0.206 630 K C 0.383 176.997 176.600 0.022 0.000 1.047 630 K CA 1.291 57.583 56.287 0.008 0.000 0.930 630 K CB -0.260 32.242 32.500 0.004 0.000 0.720 630 K HN 0.302 nan 8.250 nan 0.000 0.450 631 N N -0.572 118.134 118.700 0.010 0.000 2.577 631 N HA 0.117 4.857 4.740 0.000 0.000 0.275 631 N C -2.477 173.029 175.510 -0.007 0.000 1.091 631 N CA -1.570 51.498 53.050 0.029 0.000 0.843 631 N CB 1.589 40.090 38.487 0.023 0.000 1.295 631 N HN -0.224 nan 8.380 nan 0.000 0.530 632 P HA 0.164 nan 4.420 nan 0.000 0.267 632 P C -0.599 176.579 177.300 -0.203 0.000 1.289 632 P CA 0.203 63.214 63.100 -0.149 0.000 0.866 632 P CB 0.224 31.779 31.700 -0.241 0.000 1.309 633 Y N 1.273 121.555 120.300 -0.030 0.000 2.299 633 Y HA 0.432 4.982 4.550 -0.000 0.000 0.326 633 Y C 1.327 177.191 175.900 -0.059 0.000 1.164 633 Y CA 0.472 58.562 58.100 -0.017 0.000 1.234 633 Y CB 1.256 39.715 38.460 -0.001 0.000 1.219 633 Y HN -0.024 nan 8.280 nan 0.000 0.497 634 S N 1.040 116.814 115.700 0.124 0.000 2.636 634 S HA 0.333 4.803 4.470 0.000 0.000 0.266 634 S C 0.046 174.688 174.600 0.071 0.000 1.147 634 S CA -1.023 57.150 58.200 -0.045 0.000 0.815 634 S CB 0.064 63.217 63.200 -0.079 0.000 1.119 634 S HN 0.578 nan 8.310 nan 0.000 0.470 635 F N 0.864 120.774 119.950 -0.067 0.000 2.154 635 F HA -0.209 4.318 4.527 0.000 0.000 0.301 635 F C 2.800 178.692 175.800 0.153 0.000 1.087 635 F CA 1.521 59.454 58.000 -0.112 0.000 1.274 635 F CB -0.258 38.628 39.000 -0.190 0.000 1.009 635 F HN 0.573 nan 8.300 nan 0.000 0.485 636 Q N 0.336 120.287 119.800 0.252 0.000 2.170 636 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 636 Q C 2.343 178.465 176.000 0.204 0.000 0.976 636 Q CA 1.953 57.862 55.803 0.178 0.000 0.858 636 Q CB -0.264 28.531 28.738 0.096 0.000 0.907 636 Q HN 0.409 nan 8.270 nan 0.000 0.433 637 S N 0.116 115.934 115.700 0.196 0.000 2.383 637 S HA -0.139 4.332 4.470 0.000 0.000 0.227 637 S C 1.314 176.122 174.600 0.346 0.000 1.026 637 S CA 1.131 59.457 58.200 0.211 0.000 0.981 637 S CB -0.238 63.037 63.200 0.125 0.000 0.818 637 S HN 0.226 nan 8.310 nan 0.000 0.472 638 D N 1.762 122.410 120.400 0.415 0.000 2.097 638 D HA -0.043 4.597 4.640 0.000 0.000 0.195 638 D C 2.095 178.692 176.300 0.494 0.000 0.989 638 D CA 0.965 55.263 54.000 0.496 0.000 0.827 638 D CB -0.602 40.615 40.800 0.695 0.000 0.966 638 D HN 0.283 nan 8.370 nan 0.000 0.456 639 V N 0.441 120.583 119.914 0.380 0.000 2.392 639 V HA -0.281 3.839 4.120 0.000 0.000 0.249 639 V C 2.156 178.404 176.094 0.257 0.000 1.059 639 V CA 1.492 63.868 62.300 0.126 0.000 1.051 639 V CB -0.638 31.120 31.823 -0.108 0.000 0.658 639 V HN 0.242 nan 8.190 nan 0.000 0.455 640 Y N 1.144 121.545 120.300 0.170 0.000 2.145 640 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 640 Y C 2.408 178.434 175.900 0.210 0.000 1.145 640 Y CA 1.678 59.868 58.100 0.149 0.000 1.148 640 Y CB -0.468 38.055 38.460 0.105 0.000 0.981 640 Y HN 0.164 nan 8.280 nan 0.000 0.507 641 A N 0.011 123.106 122.820 0.458 0.000 1.908 641 A HA -0.264 4.056 4.320 0.000 0.000 0.218 641 A C 2.162 179.969 177.584 0.372 0.000 1.181 641 A CA 1.764 54.071 52.037 0.451 0.000 0.627 641 A CB -1.590 17.651 19.000 0.403 0.000 0.818 641 A HN 0.662 nan 8.150 nan 0.000 0.445 642 F N 1.250 121.328 119.950 0.213 0.000 2.095 642 F HA -0.063 4.464 4.527 0.000 0.000 0.298 642 F C 2.316 178.176 175.800 0.099 0.000 1.104 642 F CA 1.537 59.648 58.000 0.184 0.000 1.232 642 F CB -0.822 38.366 39.000 0.314 0.000 0.987 642 F HN 0.202 nan 8.300 nan 0.000 0.475 643 G N 1.202 110.009 108.800 0.013 0.000 2.469 643 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 643 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 643 G C 1.665 176.423 174.900 -0.236 0.000 1.150 643 G CA 1.185 46.178 45.100 -0.180 0.000 0.763 643 G HN 0.392 nan 8.290 nan 0.000 0.561 644 I N 1.348 121.783 120.570 -0.225 0.000 2.394 644 I HA -0.107 4.063 4.170 0.000 0.000 0.251 644 I C 3.045 179.168 176.117 0.010 0.000 1.136 644 I CA 1.221 62.399 61.300 -0.204 0.000 1.425 644 I CB -0.910 36.878 38.000 -0.354 0.000 1.079 644 I HN 0.238 nan 8.210 nan 0.000 0.425 645 V N -0.422 119.535 119.914 0.071 0.000 2.591 645 V HA -0.109 4.011 4.120 0.000 0.000 0.249 645 V C 2.290 178.306 176.094 -0.130 0.000 1.053 645 V CA 0.974 63.317 62.300 0.071 0.000 1.068 645 V CB -0.436 31.432 31.823 0.075 0.000 0.689 645 V HN 0.267 nan 8.190 nan 0.000 0.462 646 L N -0.867 120.152 121.223 -0.340 0.000 2.042 646 L HA -0.177 4.163 4.340 0.000 0.000 0.210 646 L C 2.616 179.410 176.870 -0.127 0.000 1.076 646 L CA 2.708 57.371 54.840 -0.294 0.000 0.749 646 L CB -0.905 40.948 42.059 -0.344 0.000 0.893 646 L HN 0.501 nan 8.230 nan 0.000 0.432 647 Y N 1.181 121.364 120.300 -0.195 0.000 2.081 647 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 647 Y C 2.580 178.417 175.900 -0.104 0.000 1.163 647 Y CA 2.109 60.114 58.100 -0.158 0.000 1.135 647 Y CB -0.146 38.186 38.460 -0.212 0.000 0.970 647 Y HN 0.186 nan 8.280 nan 0.000 0.498 648 E N 0.045 120.323 120.200 0.131 0.000 2.058 648 E HA -0.245 4.105 4.350 0.000 0.000 0.194 648 E C 2.200 178.807 176.600 0.011 0.000 0.997 648 E CA 1.725 58.207 56.400 0.137 0.000 0.801 648 E CB -0.376 29.484 29.700 0.267 0.000 0.746 648 E HN 0.514 nan 8.360 nan 0.000 0.450 649 L N 0.193 121.393 121.223 -0.039 0.000 2.083 649 L HA -0.169 4.171 4.340 0.000 0.000 0.209 649 L C 2.421 179.237 176.870 -0.089 0.000 1.083 649 L CA 0.747 55.544 54.840 -0.072 0.000 0.752 649 L CB -0.266 41.725 42.059 -0.113 0.000 0.899 649 L HN 0.224 nan 8.230 nan 0.000 0.433 650 M N -1.136 118.379 119.600 -0.141 0.000 2.514 650 M HA 0.019 4.499 4.480 0.000 0.000 0.258 650 M C 2.050 178.222 176.300 -0.213 0.000 1.119 650 M CA 1.288 56.491 55.300 -0.162 0.000 1.111 650 M CB -0.835 31.662 32.600 -0.171 0.000 1.390 650 M HN 0.409 nan 8.290 nan 0.000 0.475 651 T N -4.137 110.247 114.554 -0.284 0.000 2.969 651 T HA 0.346 4.696 4.350 0.000 0.000 0.250 651 T C 1.430 176.048 174.700 -0.137 0.000 1.021 651 T CA 0.806 62.728 62.100 -0.296 0.000 1.003 651 T CB 0.272 68.783 68.868 -0.595 0.000 1.040 651 T HN 0.466 nan 8.240 nan 0.000 0.492 652 G N 1.139 109.902 108.800 -0.063 0.000 2.160 652 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 652 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 652 G C -0.269 174.699 174.900 0.114 0.000 1.008 652 G CA 0.402 45.515 45.100 0.023 0.000 0.724 652 G HN 0.773 nan 8.290 nan 0.000 0.514 653 Q N -1.370 118.498 119.800 0.115 0.000 2.416 653 Q HA 0.606 4.946 4.340 0.000 0.000 0.281 653 Q C -0.140 175.888 176.000 0.046 0.000 1.067 653 Q CA -1.000 54.846 55.803 0.072 0.000 0.809 653 Q CB 1.905 30.652 28.738 0.014 0.000 1.418 653 Q HN 0.236 nan 8.270 nan 0.000 0.411 654 L N 3.721 124.800 121.223 -0.240 0.000 2.380 654 L HA 0.344 4.684 4.340 0.000 0.000 0.273 654 L C -1.971 174.743 176.870 -0.259 0.000 1.138 654 L CA -1.625 53.030 54.840 -0.307 0.000 0.832 654 L CB 0.271 42.088 42.059 -0.402 0.000 1.124 654 L HN 0.331 nan 8.230 nan 0.000 0.454 655 P HA 0.016 nan 4.420 nan 0.000 0.271 655 P C -1.044 175.787 177.300 -0.783 0.000 1.218 655 P CA 0.035 62.576 63.100 -0.932 0.000 0.780 655 P CB 0.413 31.085 31.700 -1.715 0.000 0.901 656 Y N -0.442 119.773 120.300 -0.142 0.000 4.134 656 Y HA -0.216 4.334 4.550 0.000 0.000 0.234 656 Y C 1.520 177.383 175.900 -0.063 0.000 1.200 656 Y CA 0.584 58.629 58.100 -0.092 0.000 1.958 656 Y CB -3.418 34.980 38.460 -0.103 0.000 1.605 656 Y HN 0.408 nan 8.280 nan 0.000 0.690 657 S N -0.600 115.120 115.700 0.034 0.000 2.474 657 S HA -0.165 4.305 4.470 0.000 0.000 0.235 657 S C 1.338 175.958 174.600 0.034 0.000 0.997 657 S CA 0.928 59.137 58.200 0.015 0.000 0.949 657 S CB -0.532 62.658 63.200 -0.018 0.000 0.766 657 S HN 0.849 nan 8.310 nan 0.000 0.517 658 N N 0.739 119.470 118.700 0.052 0.000 2.398 658 N HA 0.180 4.920 4.740 0.000 0.000 0.188 658 N C -0.075 175.458 175.510 0.039 0.000 1.122 658 N CA -0.074 53.000 53.050 0.040 0.000 0.866 658 N CB -0.112 38.398 38.487 0.039 0.000 0.970 658 N HN 0.373 nan 8.380 nan 0.000 0.462 659 I N 2.113 122.715 120.570 0.052 0.000 2.359 659 I HA 0.121 4.291 4.170 0.000 0.000 0.284 659 I C -0.094 176.046 176.117 0.037 0.000 1.018 659 I CA -0.999 60.323 61.300 0.037 0.000 1.173 659 I CB 1.290 39.305 38.000 0.026 0.000 1.326 659 I HN 0.130 nan 8.210 nan 0.000 0.462 660 N N 3.868 122.584 118.700 0.027 0.000 2.314 660 N HA -0.025 4.715 4.740 0.000 0.000 0.200 660 N C -0.007 175.518 175.510 0.025 0.000 1.135 660 N CA -0.016 53.050 53.050 0.027 0.000 0.835 660 N CB 0.111 38.611 38.487 0.021 0.000 0.989 660 N HN 0.457 nan 8.380 nan 0.000 0.478 661 N N 0.958 119.672 118.700 0.023 0.000 2.483 661 N HA 0.160 4.900 4.740 0.000 0.000 0.267 661 N C 0.293 175.818 175.510 0.024 0.000 0.998 661 N CA -0.346 52.716 53.050 0.021 0.000 0.918 661 N CB 1.430 39.926 38.487 0.014 0.000 1.215 661 N HN 0.113 nan 8.380 nan 0.000 0.500 662 R N 2.808 123.326 120.500 0.030 0.000 2.083 662 R HA -0.133 4.207 4.340 0.000 0.000 0.237 662 R C 0.203 176.525 176.300 0.036 0.000 1.137 662 R CA 1.760 57.882 56.100 0.036 0.000 0.951 662 R CB 0.190 30.514 30.300 0.040 0.000 0.851 662 R HN 0.536 nan 8.270 nan 0.000 0.434 663 D N 0.095 120.515 120.400 0.033 0.000 2.144 663 D HA -0.146 4.494 4.640 0.000 0.000 0.200 663 D C 2.079 178.423 176.300 0.073 0.000 0.978 663 D CA 0.828 54.853 54.000 0.042 0.000 0.833 663 D CB -0.179 40.633 40.800 0.020 0.000 0.961 663 D HN 0.199 nan 8.370 nan 0.000 0.470 664 Q N 0.307 120.142 119.800 0.060 0.000 2.050 664 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 664 Q C 2.582 178.623 176.000 0.068 0.000 0.980 664 Q CA 0.619 56.480 55.803 0.096 0.000 0.840 664 Q CB -0.387 28.383 28.738 0.053 0.000 0.898 664 Q HN 0.415 nan 8.270 nan 0.000 0.424 665 I N 1.095 121.661 120.570 -0.007 0.000 2.118 665 I HA -0.303 3.868 4.170 0.000 0.000 0.241 665 I C 2.410 178.479 176.117 -0.079 0.000 1.070 665 I CA 1.098 62.335 61.300 -0.105 0.000 1.327 665 I CB -0.482 37.474 38.000 -0.073 0.000 1.034 665 I HN 0.256 nan 8.210 nan 0.000 0.405 666 I N 0.627 121.199 120.570 0.004 0.000 2.226 666 I HA -0.336 3.834 4.170 0.000 0.000 0.245 666 I C 2.497 178.631 176.117 0.028 0.000 1.100 666 I CA 2.059 63.367 61.300 0.014 0.000 1.374 666 I CB -0.741 37.283 38.000 0.040 0.000 1.057 666 I HN 0.170 nan 8.210 nan 0.000 0.413 667 F N 1.948 121.866 119.950 -0.053 0.000 2.095 667 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 667 F C 2.426 178.188 175.800 -0.063 0.000 1.104 667 F CA 2.259 60.233 58.000 -0.043 0.000 1.232 667 F CB -0.478 38.520 39.000 -0.004 0.000 0.987 667 F HN 0.029 nan 8.300 nan 0.000 0.475 668 M N -0.979 118.521 119.600 -0.167 0.000 2.200 668 M HA -0.143 4.337 4.480 0.000 0.000 0.265 668 M C 2.003 178.109 176.300 -0.324 0.000 1.066 668 M CA 1.110 56.268 55.300 -0.236 0.000 1.127 668 M CB -0.365 32.228 32.600 -0.012 0.000 1.379 668 M HN 0.002 nan 8.290 nan 0.000 0.420 669 V N 0.034 119.782 119.914 -0.277 0.000 2.343 669 V HA -0.177 3.943 4.120 0.000 0.000 0.247 669 V C 2.519 178.451 176.094 -0.269 0.000 1.051 669 V CA 2.186 64.340 62.300 -0.243 0.000 1.036 669 V CB -1.579 30.137 31.823 -0.180 0.000 0.654 669 V HN 0.620 nan 8.190 nan 0.000 0.451 670 G N -0.374 108.252 108.800 -0.290 0.000 2.422 670 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 670 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 670 G C 1.725 176.387 174.900 -0.397 0.000 1.140 670 G CA 0.284 45.206 45.100 -0.296 0.000 0.775 670 G HN 0.313 nan 8.290 nan 0.000 0.545 671 R N -0.065 120.060 120.500 -0.625 0.000 2.119 671 R HA 0.094 4.434 4.340 0.000 0.000 0.222 671 R C 1.878 177.728 176.300 -0.750 0.000 1.088 671 R CA 0.928 56.529 56.100 -0.831 0.000 0.984 671 R CB -0.294 29.134 30.300 -1.453 0.000 0.884 671 R HN 0.497 nan 8.270 nan 0.000 0.447 672 G N -0.512 107.936 108.800 -0.587 0.000 2.154 672 G HA2 -0.249 3.711 3.960 0.000 0.000 0.186 672 G HA3 -0.249 3.711 3.960 0.000 0.000 0.186 672 G C 0.604 175.383 174.900 -0.202 0.000 1.000 672 G CA -0.035 44.865 45.100 -0.334 0.000 0.664 672 G HN 0.407 nan 8.290 nan 0.000 0.513 673 Y N -0.552 119.643 120.300 -0.174 0.000 2.420 673 Y HA 0.443 4.993 4.550 0.000 0.000 0.292 673 Y C 1.628 177.456 175.900 -0.119 0.000 1.119 673 Y CA 0.337 58.356 58.100 -0.136 0.000 1.229 673 Y CB 0.490 38.861 38.460 -0.150 0.000 1.026 673 Y HN 0.253 nan 8.280 nan 0.000 0.554 674 L N 0.645 121.856 121.223 -0.019 0.000 2.362 674 L HA 0.482 4.822 4.340 0.000 0.000 0.271 674 L C -0.635 176.196 176.870 -0.065 0.000 1.002 674 L CA -0.489 54.294 54.840 -0.095 0.000 0.818 674 L CB 1.858 43.746 42.059 -0.285 0.000 1.298 674 L HN -0.003 nan 8.230 nan 0.000 0.420 675 S N 3.071 118.796 115.700 0.041 0.000 2.625 675 S HA 0.710 5.181 4.470 0.000 0.000 0.271 675 S C -2.996 171.757 174.600 0.254 0.000 1.161 675 S CA -1.275 57.018 58.200 0.155 0.000 0.820 675 S CB 1.732 64.990 63.200 0.096 0.000 1.137 675 S HN 0.344 nan 8.310 nan 0.000 0.470 676 P HA 0.277 nan 4.420 nan 0.000 0.268 676 P C -1.122 176.202 177.300 0.040 0.000 1.205 676 P CA 0.110 63.114 63.100 -0.160 0.000 0.771 676 P CB 0.176 31.509 31.700 -0.613 0.000 0.858 677 D N 2.327 122.801 120.400 0.124 0.000 2.393 677 D HA 0.084 4.724 4.640 0.000 0.000 0.232 677 D C 0.502 176.937 176.300 0.226 0.000 1.192 677 D CA -0.138 53.958 54.000 0.160 0.000 0.882 677 D CB 0.186 41.065 40.800 0.131 0.000 1.038 677 D HN 0.079 nan 8.370 nan 0.000 0.499 678 L N 2.039 123.351 121.223 0.149 0.000 2.552 678 L HA 0.099 4.439 4.340 0.000 0.000 0.227 678 L C 1.352 178.237 176.870 0.026 0.000 1.146 678 L CA 0.450 55.352 54.840 0.102 0.000 0.858 678 L CB -0.225 41.876 42.059 0.069 0.000 0.969 678 L HN 0.199 nan 8.230 nan 0.000 0.451 679 S N 0.245 115.964 115.700 0.032 0.000 3.266 679 S HA 0.234 4.704 4.470 0.000 0.000 0.209 679 S C 1.000 175.596 174.600 -0.007 0.000 1.409 679 S CA -0.101 58.103 58.200 0.006 0.000 1.179 679 S CB -0.092 63.117 63.200 0.015 0.000 1.218 679 S HN 0.340 nan 8.310 nan 0.000 0.514 680 K N 0.683 121.058 120.400 -0.041 0.000 2.596 680 K HA 0.074 4.394 4.320 0.000 0.000 0.202 680 K C 0.124 176.640 176.600 -0.141 0.000 1.638 680 K CA 0.110 56.354 56.287 -0.071 0.000 1.022 680 K CB 0.531 33.003 32.500 -0.047 0.000 1.382 680 K HN 0.369 nan 8.250 nan 0.000 0.622 681 V N 0.933 120.755 119.914 -0.153 0.000 2.811 681 V HA 0.382 4.502 4.120 0.000 0.000 0.302 681 V C 0.140 176.170 176.094 -0.107 0.000 1.063 681 V CA -0.710 61.488 62.300 -0.170 0.000 1.088 681 V CB 0.647 32.381 31.823 -0.149 0.000 0.982 681 V HN 0.152 nan 8.190 nan 0.000 0.485 682 R N 3.035 123.475 120.500 -0.099 0.000 2.697 682 R HA 0.073 4.413 4.340 0.000 0.000 0.265 682 R C 1.823 178.092 176.300 -0.051 0.000 1.009 682 R CA 0.645 56.706 56.100 -0.065 0.000 1.099 682 R CB 0.279 30.546 30.300 -0.055 0.000 0.965 682 R HN 1.073 nan 8.270 nan 0.000 0.428 683 S N 1.335 117.012 115.700 -0.038 0.000 2.419 683 S HA -0.173 4.297 4.470 0.000 0.000 0.233 683 S C 1.519 176.104 174.600 -0.026 0.000 1.016 683 S CA 0.967 59.150 58.200 -0.028 0.000 0.974 683 S CB -0.182 63.004 63.200 -0.022 0.000 0.786 683 S HN 0.573 nan 8.310 nan 0.000 0.492 684 N N 1.346 120.030 118.700 -0.026 0.000 2.091 684 N HA -0.096 4.644 4.740 0.000 0.000 0.193 684 N C 0.732 176.227 175.510 -0.025 0.000 1.021 684 N CA 0.938 53.974 53.050 -0.023 0.000 0.862 684 N CB -1.153 37.320 38.487 -0.022 0.000 1.018 684 N HN 0.587 nan 8.380 nan 0.000 0.429 685 C N 3.015 122.294 119.300 -0.035 0.000 2.638 685 C HA 0.178 4.638 4.460 0.000 0.000 0.410 685 C C -2.007 172.967 174.990 -0.027 0.000 1.404 685 C CA -1.678 57.317 59.018 -0.037 0.000 1.651 685 C CB -0.589 27.118 27.740 -0.055 0.000 2.495 685 C HN 0.285 nan 8.230 nan 0.000 0.606 686 P HA 0.113 nan 4.420 nan 0.000 0.267 686 P C 0.478 177.771 177.300 -0.012 0.000 1.200 686 P CA 0.043 63.135 63.100 -0.013 0.000 0.772 686 P CB 0.528 32.223 31.700 -0.008 0.000 0.855 687 K N 2.116 122.511 120.400 -0.008 0.000 2.063 687 K HA -0.148 4.172 4.320 0.000 0.000 0.208 687 K C 1.882 178.481 176.600 -0.003 0.000 1.048 687 K CA 1.990 58.273 56.287 -0.006 0.000 0.928 687 K CB -1.409 31.089 32.500 -0.004 0.000 0.713 687 K HN 0.505 nan 8.250 nan 0.000 0.442 688 A N 1.234 124.055 122.820 0.001 0.000 1.933 688 A HA -0.179 4.142 4.320 0.000 0.000 0.218 688 A C 2.253 179.843 177.584 0.010 0.000 1.175 688 A CA 1.869 53.910 52.037 0.007 0.000 0.628 688 A CB -0.379 18.627 19.000 0.009 0.000 0.814 688 A HN 0.275 nan 8.150 nan 0.000 0.444 689 M N -0.030 119.573 119.600 0.005 0.000 2.099 689 M HA -0.049 4.431 4.480 0.000 0.000 0.262 689 M C 1.925 178.222 176.300 -0.006 0.000 1.067 689 M CA 2.313 57.615 55.300 0.003 0.000 1.124 689 M CB -0.532 32.063 32.600 -0.008 0.000 1.353 689 M HN 0.321 nan 8.290 nan 0.000 0.410 690 K N -0.183 120.208 120.400 -0.015 0.000 2.074 690 K HA -0.237 4.083 4.320 0.000 0.000 0.209 690 K C 2.290 178.888 176.600 -0.003 0.000 1.048 690 K CA 2.105 58.382 56.287 -0.016 0.000 0.926 690 K CB -0.407 32.082 32.500 -0.018 0.000 0.713 690 K HN 0.442 nan 8.250 nan 0.000 0.444 691 R N 0.085 120.586 120.500 0.003 0.000 2.062 691 R HA -0.137 4.203 4.340 0.000 0.000 0.231 691 R C 2.322 178.631 176.300 0.013 0.000 1.136 691 R CA 1.613 57.718 56.100 0.008 0.000 0.948 691 R CB -0.559 29.746 30.300 0.008 0.000 0.845 691 R HN 0.300 nan 8.270 nan 0.000 0.430 692 L N 1.208 122.443 121.223 0.020 0.000 2.043 692 L HA -0.224 4.116 4.340 0.000 0.000 0.212 692 L C 2.463 179.352 176.870 0.032 0.000 1.075 692 L CA 2.046 56.906 54.840 0.034 0.000 0.752 692 L CB -0.422 41.671 42.059 0.057 0.000 0.891 692 L HN 0.369 nan 8.230 nan 0.000 0.432 693 M N -1.284 118.324 119.600 0.014 0.000 2.065 693 M HA -0.222 4.259 4.480 0.000 0.000 0.259 693 M C 2.187 178.484 176.300 -0.005 0.000 1.069 693 M CA 2.143 57.439 55.300 -0.008 0.000 1.110 693 M CB -0.226 32.361 32.600 -0.020 0.000 1.328 693 M HN 0.397 nan 8.290 nan 0.000 0.405 694 A N 0.128 122.952 122.820 0.006 0.000 2.024 694 A HA -0.181 4.139 4.320 0.000 0.000 0.220 694 A C 1.863 179.456 177.584 0.016 0.000 1.164 694 A CA 1.781 53.825 52.037 0.012 0.000 0.643 694 A CB -0.698 18.312 19.000 0.016 0.000 0.806 694 A HN 0.631 nan 8.150 nan 0.000 0.451 695 E N -0.655 119.555 120.200 0.017 0.000 2.072 695 E HA -0.136 4.214 4.350 0.000 0.000 0.190 695 E C 2.095 178.711 176.600 0.026 0.000 0.982 695 E CA 1.252 57.665 56.400 0.021 0.000 0.803 695 E CB -0.557 29.153 29.700 0.016 0.000 0.755 695 E HN 0.642 nan 8.360 nan 0.000 0.453 696 C N 0.663 119.976 119.300 0.022 0.000 2.432 696 C HA -0.010 4.450 4.460 0.000 0.000 0.282 696 C C 2.351 177.360 174.990 0.031 0.000 1.388 696 C CA 0.363 59.398 59.018 0.029 0.000 1.777 696 C CB -0.806 26.968 27.740 0.056 0.000 1.882 696 C HN 0.292 nan 8.230 nan 0.000 0.520 697 L N -0.015 121.204 121.223 -0.005 0.000 2.700 697 L HA 0.127 4.467 4.340 0.000 0.000 0.234 697 L C 0.459 177.432 176.870 0.172 0.000 1.156 697 L CA 0.006 54.840 54.840 -0.010 0.000 0.946 697 L CB -0.362 41.611 42.059 -0.143 0.000 1.216 697 L HN 0.117 nan 8.230 nan 0.000 0.493 698 K N 1.202 121.677 120.400 0.125 0.000 2.511 698 K HA -0.085 4.235 4.320 0.000 0.000 0.280 698 K C 0.965 177.635 176.600 0.117 0.000 1.008 698 K CA 0.243 56.589 56.287 0.097 0.000 1.050 698 K CB 0.891 33.428 32.500 0.061 0.000 0.889 698 K HN -0.096 nan 8.250 nan 0.000 0.484 699 K N 1.999 122.440 120.400 0.069 0.000 2.074 699 K HA -0.126 4.194 4.320 0.000 0.000 0.209 699 K C 0.305 176.893 176.600 -0.020 0.000 1.048 699 K CA 1.593 57.887 56.287 0.012 0.000 0.926 699 K CB 0.128 32.618 32.500 -0.016 0.000 0.713 699 K HN 0.364 nan 8.250 nan 0.000 0.444 700 K N 1.330 121.727 120.400 -0.005 0.000 2.248 700 K HA 0.085 4.405 4.320 0.000 0.000 0.281 700 K C 0.912 177.512 176.600 0.000 0.000 1.054 700 K CA -0.135 56.143 56.287 -0.016 0.000 0.903 700 K CB 1.277 33.769 32.500 -0.013 0.000 1.077 700 K HN 0.200 nan 8.250 nan 0.000 0.474 701 R N 1.693 122.186 120.500 -0.012 0.000 2.092 701 R HA -0.126 4.215 4.340 0.000 0.000 0.231 701 R C 0.387 176.695 176.300 0.014 0.000 1.119 701 R CA 1.348 57.452 56.100 0.006 0.000 0.970 701 R CB -0.099 30.193 30.300 -0.013 0.000 0.864 701 R HN 0.400 nan 8.270 nan 0.000 0.440 702 D N 0.979 121.381 120.400 0.002 0.000 2.311 702 D HA -0.148 4.492 4.640 0.000 0.000 0.212 702 D C 1.039 177.346 176.300 0.012 0.000 0.972 702 D CA 1.159 55.162 54.000 0.006 0.000 0.887 702 D CB -0.023 40.776 40.800 -0.001 0.000 0.915 702 D HN 0.536 nan 8.370 nan 0.000 0.497 703 E N -0.441 119.767 120.200 0.014 0.000 2.474 703 E HA 0.074 4.424 4.350 0.000 0.000 0.195 703 E C 0.020 176.632 176.600 0.021 0.000 1.039 703 E CA -0.129 56.280 56.400 0.015 0.000 0.881 703 E CB 0.462 30.170 29.700 0.014 0.000 0.970 703 E HN 0.154 nan 8.360 nan 0.000 0.486 704 R N 1.881 122.396 120.500 0.026 0.000 2.349 704 R HA 0.270 4.610 4.340 0.000 0.000 0.299 704 R C -2.306 173.993 176.300 -0.001 0.000 1.027 704 R CA -1.831 54.282 56.100 0.023 0.000 0.958 704 R CB 0.488 30.817 30.300 0.047 0.000 1.047 704 R HN -0.004 nan 8.270 nan 0.000 0.468 705 P HA 0.116 nan 4.420 nan 0.000 0.274 705 P C -0.541 176.693 177.300 -0.110 0.000 1.237 705 P CA -0.237 62.833 63.100 -0.051 0.000 0.793 705 P CB 0.820 32.486 31.700 -0.056 0.000 0.977 706 L N 0.810 121.987 121.223 -0.078 0.000 2.416 706 L HA 0.294 4.634 4.340 0.000 0.000 0.262 706 L C 1.889 178.674 176.870 -0.143 0.000 1.093 706 L CA -0.698 54.089 54.840 -0.090 0.000 0.801 706 L CB 0.014 42.089 42.059 0.027 0.000 1.191 706 L HN 0.233 nan 8.230 nan 0.000 0.459 707 F N 0.689 120.595 119.950 -0.074 0.000 2.216 707 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 707 F C -0.570 175.149 175.800 -0.135 0.000 1.085 707 F CA 1.223 59.120 58.000 -0.171 0.000 1.326 707 F CB -1.463 37.361 39.000 -0.292 0.000 1.027 707 F HN 0.449 nan 8.300 nan 0.000 0.497 708 P HA -0.233 nan 4.420 nan 0.000 0.215 708 P C 1.622 178.933 177.300 0.017 0.000 1.153 708 P CA 1.640 64.758 63.100 0.030 0.000 0.853 708 P CB -0.124 31.587 31.700 0.019 0.000 0.788 709 Q N -0.593 119.208 119.800 0.002 0.000 2.123 709 Q HA -0.115 4.226 4.340 0.000 0.000 0.199 709 Q C 2.071 178.068 176.000 -0.006 0.000 0.966 709 Q CA 1.121 56.921 55.803 -0.004 0.000 0.845 709 Q CB -0.454 28.277 28.738 -0.012 0.000 0.907 709 Q HN 0.203 nan 8.270 nan 0.000 0.439 710 I N 0.537 121.089 120.570 -0.031 0.000 2.142 710 I HA -0.307 3.864 4.170 0.000 0.000 0.240 710 I C 2.314 178.449 176.117 0.031 0.000 1.078 710 I CA 0.680 61.968 61.300 -0.020 0.000 1.343 710 I CB -0.275 37.645 38.000 -0.132 0.000 1.046 710 I HN 0.264 nan 8.210 nan 0.000 0.405 711 L N 1.119 122.363 121.223 0.035 0.000 2.012 711 L HA -0.193 4.147 4.340 0.000 0.000 0.210 711 L C 2.573 179.460 176.870 0.029 0.000 1.073 711 L CA 2.217 57.075 54.840 0.030 0.000 0.748 711 L CB -0.839 41.230 42.059 0.017 0.000 0.891 711 L HN 0.223 nan 8.230 nan 0.000 0.431 712 A N -2.016 120.818 122.820 0.023 0.000 1.972 712 A HA -0.187 4.134 4.320 0.000 0.000 0.219 712 A C 2.416 180.015 177.584 0.024 0.000 1.169 712 A CA 1.967 54.017 52.037 0.021 0.000 0.635 712 A CB -0.773 18.237 19.000 0.016 0.000 0.810 712 A HN 0.514 nan 8.150 nan 0.000 0.446 713 S N -0.308 115.409 115.700 0.028 0.000 2.371 713 S HA -0.053 4.417 4.470 0.000 0.000 0.224 713 S C 1.805 176.429 174.600 0.039 0.000 1.029 713 S CA 1.351 59.570 58.200 0.032 0.000 0.978 713 S CB -0.422 62.799 63.200 0.036 0.000 0.833 713 S HN 0.574 nan 8.310 nan 0.000 0.466 714 I N 1.567 122.170 120.570 0.055 0.000 2.202 714 I HA -0.172 3.998 4.170 0.000 0.000 0.242 714 I C 2.475 178.615 176.117 0.037 0.000 1.091 714 I CA 1.198 62.533 61.300 0.059 0.000 1.368 714 I CB -0.529 37.526 38.000 0.092 0.000 1.058 714 I HN 0.289 nan 8.210 nan 0.000 0.410 715 E N 1.061 121.280 120.200 0.032 0.000 2.070 715 E HA -0.278 4.072 4.350 0.000 0.000 0.197 715 E C 2.300 178.910 176.600 0.018 0.000 1.004 715 E CA 1.437 57.850 56.400 0.022 0.000 0.805 715 E CB -0.231 29.481 29.700 0.020 0.000 0.744 715 E HN 0.451 nan 8.360 nan 0.000 0.451 716 L N 1.011 122.245 121.223 0.018 0.000 1.970 716 L HA -0.208 4.132 4.340 0.000 0.000 0.212 716 L C 2.447 179.325 176.870 0.013 0.000 1.071 716 L CA 1.413 56.262 54.840 0.015 0.000 0.751 716 L CB -0.249 41.819 42.059 0.015 0.000 0.889 716 L HN 0.216 nan 8.230 nan 0.000 0.432 717 L N -2.314 118.918 121.223 0.016 0.000 2.551 717 L HA 0.150 4.490 4.340 0.000 0.000 0.228 717 L C 2.153 179.029 176.870 0.010 0.000 1.153 717 L CA 1.442 56.290 54.840 0.013 0.000 0.851 717 L CB -0.846 41.221 42.059 0.014 0.000 0.959 717 L HN 0.097 nan 8.230 nan 0.000 0.451 718 A N 0.533 123.360 122.820 0.012 0.000 1.935 718 A HA 0.034 4.355 4.320 0.000 0.000 0.214 718 A C 2.436 180.023 177.584 0.006 0.000 1.178 718 A CA 0.746 52.788 52.037 0.008 0.000 0.640 718 A CB -0.293 18.713 19.000 0.010 0.000 0.825 718 A HN 0.475 nan 8.150 nan 0.000 0.447 719 R N -0.174 120.330 120.500 0.007 0.000 2.148 719 R HA 0.011 4.351 4.340 0.000 0.000 0.223 719 R C 2.084 178.387 176.300 0.004 0.000 1.088 719 R CA 1.365 57.468 56.100 0.005 0.000 0.985 719 R CB -0.232 30.072 30.300 0.006 0.000 0.880 719 R HN 0.438 nan 8.270 nan 0.000 0.451 720 S N 1.504 117.207 115.700 0.005 0.000 2.414 720 S HA -0.044 4.426 4.470 0.000 0.000 0.227 720 S C 1.952 176.553 174.600 0.002 0.000 1.022 720 S CA 0.711 58.913 58.200 0.004 0.000 0.958 720 S CB -0.057 63.146 63.200 0.004 0.000 0.797 720 S HN 0.303 nan 8.310 nan 0.000 0.493 721 L N 1.472 122.696 121.223 0.002 0.000 2.093 721 L HA 0.121 4.461 4.340 0.000 0.000 0.208 721 L C -1.511 175.358 176.870 -0.001 0.000 1.085 721 L CA 1.300 56.140 54.840 -0.000 0.000 0.755 721 L CB -2.220 39.838 42.059 -0.002 0.000 0.904 721 L HN 0.054 nan 8.230 nan 0.000 0.435 722 P HA 0.155 nan 4.420 nan 0.000 0.258 722 P C -0.369 176.931 177.300 0.000 0.000 1.559 722 P CA 0.394 63.495 63.100 0.000 0.000 0.855 722 P CB 0.038 31.739 31.700 0.001 0.000 1.594 723 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 32.501 32.500 0.001 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543