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 3ii5_1_A DATA FIRST_RESID 447 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXQLSGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARS 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 447 D HA 0.000 nan 4.640 nan 0.000 0.175 447 D C 0.000 176.082 176.300 -0.363 0.000 2.045 447 D CA 0.000 53.842 54.000 -0.263 0.000 0.868 447 D CB 0.000 40.541 40.800 -0.432 0.000 0.688 448 D N -0.450 119.636 120.400 -0.523 0.000 2.440 448 D HA 0.385 5.069 4.640 0.072 0.000 0.239 448 D C -0.521 175.501 176.300 -0.464 0.000 1.084 448 D CA -0.402 53.389 54.000 -0.348 0.000 0.843 448 D CB 0.494 41.191 40.800 -0.171 0.000 1.097 448 D HN 0.339 nan 8.370 nan 0.000 0.531 449 W N 2.165 123.503 121.300 0.063 0.000 3.239 449 W HA 0.211 4.915 4.660 0.073 0.000 0.368 449 W C 0.737 176.991 176.519 -0.442 0.000 1.154 449 W CA -0.719 56.609 57.345 -0.028 0.000 1.860 449 W CB 0.252 29.864 29.460 0.253 0.000 1.094 449 W HN 0.363 nan 8.180 nan 0.000 0.643 450 E N 1.627 121.610 120.200 -0.361 0.000 2.373 450 E HA 0.248 4.641 4.350 0.072 0.000 0.267 450 E C -0.345 176.088 176.600 -0.277 0.000 1.032 450 E CA -0.045 55.993 56.400 -0.603 0.000 0.889 450 E CB 0.603 30.143 29.700 -0.267 0.000 0.984 450 E HN 0.084 nan 8.360 nan 0.000 0.425 451 I N 6.473 126.872 120.570 -0.285 0.000 2.390 451 I HA 0.280 4.493 4.170 0.072 0.000 0.283 451 I C -2.137 173.925 176.117 -0.091 0.000 1.016 451 I CA -2.523 58.675 61.300 -0.170 0.000 1.151 451 I CB 1.506 39.268 38.000 -0.397 0.000 1.293 451 I HN 0.445 nan 8.210 nan 0.000 0.458 452 P HA -0.037 nan 4.420 nan 0.000 0.266 452 P C -0.406 176.893 177.300 -0.002 0.000 1.193 452 P CA -0.004 63.099 63.100 0.006 0.000 0.770 452 P CB 0.504 32.226 31.700 0.036 0.000 0.836 453 D N 0.666 121.063 120.400 -0.005 0.000 2.378 453 D HA 0.254 4.937 4.640 0.072 0.000 0.238 453 D C 1.562 177.864 176.300 0.002 0.000 1.180 453 D CA 1.701 55.694 54.000 -0.012 0.000 0.895 453 D CB 0.184 40.977 40.800 -0.011 0.000 1.192 453 D HN 0.587 nan 8.370 nan 0.000 0.438 454 G N 1.337 110.135 108.800 -0.004 0.000 2.454 454 G HA2 -0.367 3.637 3.960 0.072 0.000 0.225 454 G HA3 -0.367 3.637 3.960 0.072 0.000 0.225 454 G C 1.198 176.114 174.900 0.027 0.000 1.138 454 G CA 0.688 45.791 45.100 0.006 0.000 0.667 454 G HN 0.562 nan 8.290 nan 0.000 0.512 455 Q N 0.277 120.114 119.800 0.062 0.000 2.096 455 Q HA 0.047 4.430 4.340 0.072 0.000 0.204 455 Q C 1.255 177.363 176.000 0.180 0.000 0.982 455 Q CA 1.191 57.083 55.803 0.149 0.000 0.850 455 Q CB 0.043 28.964 28.738 0.305 0.000 0.901 455 Q HN 0.689 nan 8.270 nan 0.000 0.422 456 I N 1.348 121.961 120.570 0.071 0.000 2.371 456 I HA 0.066 4.280 4.170 0.072 0.000 0.290 456 I C -0.162 175.953 176.117 -0.004 0.000 1.028 456 I CA -0.126 61.193 61.300 0.031 0.000 1.345 456 I CB 1.530 39.463 38.000 -0.113 0.000 1.407 456 I HN -0.158 nan 8.210 nan 0.000 0.501 457 T N 6.273 120.827 114.554 0.001 0.000 2.832 457 T HA 0.267 4.660 4.350 0.072 0.000 0.313 457 T C 0.094 174.759 174.700 -0.058 0.000 1.035 457 T CA -0.391 61.689 62.100 -0.034 0.000 0.950 457 T CB 0.465 69.314 68.868 -0.031 0.000 0.984 457 T HN 0.199 nan 8.240 nan 0.000 0.486 458 V N 3.854 123.710 119.914 -0.097 0.000 2.637 458 V HA 0.522 4.685 4.120 0.072 0.000 0.296 458 V C 1.112 177.135 176.094 -0.118 0.000 1.046 458 V CA 0.152 62.365 62.300 -0.145 0.000 1.066 458 V CB 1.006 32.650 31.823 -0.300 0.000 0.968 458 V HN 0.971 nan 8.190 nan 0.000 0.483 459 G N 2.611 111.373 108.800 -0.063 0.000 3.286 459 G HA2 0.290 4.293 3.960 0.072 0.000 0.166 459 G HA3 0.290 4.293 3.960 0.072 0.000 0.166 459 G C -0.236 174.707 174.900 0.072 0.000 1.155 459 G CA -0.499 44.587 45.100 -0.023 0.000 0.871 459 G HN 0.598 nan 8.290 nan 0.000 0.637 460 Q N 0.633 120.477 119.800 0.074 0.000 2.283 460 Q HA 0.044 4.427 4.340 0.072 0.000 0.301 460 Q C 0.401 176.543 176.000 0.236 0.000 1.063 460 Q CA -0.005 55.872 55.803 0.124 0.000 0.952 460 Q CB 0.446 29.226 28.738 0.069 0.000 1.166 460 Q HN 0.403 nan 8.270 nan 0.000 0.381 461 R N 4.413 125.058 120.500 0.243 0.000 2.491 461 R HA 0.100 4.483 4.340 0.072 0.000 0.283 461 R C 0.830 177.140 176.300 0.017 0.000 1.072 461 R CA 0.219 56.365 56.100 0.077 0.000 1.048 461 R CB 0.280 30.581 30.300 0.001 0.000 0.983 461 R HN 0.848 nan 8.270 nan 0.000 0.450 462 I N 0.026 120.574 120.570 -0.036 0.000 4.403 462 I HA 0.481 4.694 4.170 0.072 0.000 0.331 462 I C 0.255 176.359 176.117 -0.021 0.000 1.327 462 I CA -0.273 61.042 61.300 0.026 0.000 1.175 462 I CB 1.276 39.352 38.000 0.127 0.000 1.165 462 I HN 0.575 nan 8.210 nan 0.000 0.413 463 G N 0.859 109.608 108.800 -0.085 0.000 2.728 463 G HA2 0.541 4.544 3.960 0.072 0.000 0.294 463 G HA3 0.541 4.544 3.960 0.072 0.000 0.294 463 G C -1.437 173.403 174.900 -0.099 0.000 1.398 463 G CA -0.248 44.813 45.100 -0.065 0.000 1.183 463 G HN 0.050 nan 8.290 nan 0.000 0.578 464 S N -0.317 115.345 115.700 -0.064 0.000 2.501 464 S HA 0.930 5.444 4.470 0.072 0.000 0.301 464 S C 0.340 174.917 174.600 -0.039 0.000 1.096 464 S CA -0.196 57.965 58.200 -0.064 0.000 1.063 464 S CB 1.939 65.107 63.200 -0.053 0.000 1.042 464 S HN 1.299 nan 8.310 nan 0.000 0.494 465 G N 0.420 109.195 108.800 -0.043 0.000 2.708 465 G HA2 0.487 4.490 3.960 0.072 0.000 0.289 465 G HA3 0.487 4.490 3.960 0.072 0.000 0.289 465 G C 0.392 175.221 174.900 -0.119 0.000 1.416 465 G CA -0.668 44.403 45.100 -0.049 0.000 0.829 465 G HN 0.532 nan 8.290 nan 0.000 0.480 466 S N -0.699 114.856 115.700 -0.241 0.000 2.356 466 S HA -0.015 4.498 4.470 0.072 0.000 0.223 466 S C 0.424 174.667 174.600 -0.596 0.000 1.032 466 S CA 1.263 59.135 58.200 -0.547 0.000 1.005 466 S CB -0.282 62.338 63.200 -0.967 0.000 0.867 466 S HN 0.384 nan 8.310 nan 0.000 0.449 467 F N 1.864 121.829 119.950 0.024 0.000 2.371 467 F HA 0.636 5.203 4.527 0.067 0.000 0.343 467 F C 0.795 176.617 175.800 0.036 0.000 1.150 467 F CA -0.286 57.731 58.000 0.029 0.000 1.220 467 F CB 0.696 39.713 39.000 0.029 0.000 1.475 467 F HN 0.298 nan 8.300 nan 0.000 0.521 468 G N 0.578 109.459 108.800 0.136 0.000 2.617 468 G HA2 0.138 4.141 3.960 0.072 0.000 0.686 468 G HA3 0.138 4.141 3.960 0.072 0.000 0.686 468 G C -1.071 173.860 174.900 0.052 0.000 1.214 468 G CA -1.201 43.967 45.100 0.114 0.000 0.796 468 G HN 0.375 nan 8.290 nan 0.000 0.654 469 T N 0.228 114.799 114.554 0.029 0.000 2.876 469 T HA 0.669 5.063 4.350 0.072 0.000 0.289 469 T C -0.089 174.515 174.700 -0.160 0.000 1.014 469 T CA -0.505 61.531 62.100 -0.107 0.000 0.986 469 T CB 2.079 70.830 68.868 -0.195 0.000 1.021 469 T HN 1.034 nan 8.240 nan 0.000 0.458 470 V N 3.576 123.349 119.914 -0.235 0.000 2.417 470 V HA 0.530 4.694 4.120 0.072 0.000 0.291 470 V C -1.184 174.758 176.094 -0.254 0.000 1.024 470 V CA -0.760 61.465 62.300 -0.125 0.000 0.861 470 V CB 0.713 32.538 31.823 0.003 0.000 0.985 470 V HN 0.794 nan 8.190 nan 0.000 0.436 471 Y N 2.150 122.508 120.300 0.097 0.000 2.587 471 Y HA 0.532 5.127 4.550 0.075 0.000 0.337 471 Y C 0.306 176.281 175.900 0.125 0.000 1.065 471 Y CA -1.041 57.113 58.100 0.090 0.000 1.126 471 Y CB 1.433 39.921 38.460 0.047 0.000 1.279 471 Y HN 0.457 nan 8.280 nan 0.000 0.489 472 K N 0.752 121.300 120.400 0.246 0.000 2.174 472 K HA 0.648 5.012 4.320 0.072 0.000 0.275 472 K C -0.280 176.302 176.600 -0.029 0.000 1.015 472 K CA -0.222 56.074 56.287 0.014 0.000 0.933 472 K CB 0.582 32.880 32.500 -0.337 0.000 1.025 472 K HN 0.938 nan 8.250 nan 0.000 0.463 473 G N 2.284 111.038 108.800 -0.076 0.000 2.733 473 G HA2 0.402 4.405 3.960 0.072 0.000 0.288 473 G HA3 0.402 4.405 3.960 0.072 0.000 0.288 473 G C -1.482 173.382 174.900 -0.061 0.000 1.373 473 G CA -0.598 44.476 45.100 -0.044 0.000 0.895 473 G HN 0.373 nan 8.290 nan 0.000 0.479 474 K N -0.321 120.070 120.400 -0.016 0.000 2.323 474 K HA 0.454 4.817 4.320 0.072 0.000 0.259 474 K C -1.988 174.685 176.600 0.121 0.000 0.947 474 K CA -0.607 55.684 56.287 0.006 0.000 0.819 474 K CB 2.132 34.612 32.500 -0.033 0.000 1.109 474 K HN 0.582 nan 8.250 nan 0.000 0.429 475 W N 4.491 125.707 121.300 -0.139 0.000 2.861 475 W HA 0.139 4.842 4.660 0.073 0.000 0.302 475 W C -0.562 175.857 176.519 -0.167 0.000 1.068 475 W CA -0.168 57.038 57.345 -0.232 0.000 1.161 475 W CB 0.033 29.398 29.460 -0.157 0.000 0.981 475 W HN 0.763 nan 8.180 nan 0.000 0.322 476 H N 2.295 121.182 119.070 -0.306 0.000 2.713 476 H HA -0.109 4.490 4.556 0.072 0.000 0.311 476 H C 0.794 176.047 175.328 -0.125 0.000 1.175 476 H CA 2.212 58.074 56.048 -0.311 0.000 1.143 476 H CB -1.325 28.105 29.762 -0.555 0.000 1.434 476 H HN 1.238 nan 8.280 nan 0.000 0.418 477 G N -0.772 108.033 108.800 0.009 0.000 2.352 477 G HA2 -0.092 3.911 3.960 0.072 0.000 0.324 477 G HA3 -0.092 3.911 3.960 0.072 0.000 0.324 477 G C -1.292 173.626 174.900 0.031 0.000 1.249 477 G CA -0.325 44.792 45.100 0.028 0.000 1.053 477 G HN 0.199 nan 8.290 nan 0.000 0.492 478 D N 0.731 121.143 120.400 0.020 0.000 2.256 478 D HA 0.536 5.220 4.640 0.072 0.000 0.250 478 D C 0.727 177.096 176.300 0.115 0.000 1.093 478 D CA 0.594 54.560 54.000 -0.058 0.000 0.882 478 D CB 1.602 42.240 40.800 -0.269 0.000 1.185 478 D HN 1.181 nan 8.370 nan 0.000 0.437 479 V N -1.422 118.553 119.914 0.101 0.000 3.040 479 V HA 0.915 5.078 4.120 0.072 0.000 0.312 479 V C -0.559 175.704 176.094 0.281 0.000 1.115 479 V CA -1.239 61.190 62.300 0.214 0.000 0.998 479 V CB 1.681 33.605 31.823 0.168 0.000 1.042 479 V HN 0.537 nan 8.190 nan 0.000 0.433 480 A N 1.902 124.915 122.820 0.323 0.000 2.305 480 A HA 0.867 5.231 4.320 0.072 0.000 0.322 480 A C -0.588 177.105 177.584 0.182 0.000 1.187 480 A CA -0.656 51.576 52.037 0.325 0.000 0.825 480 A CB 1.391 20.545 19.000 0.257 0.000 1.164 480 A HN 1.470 nan 8.150 nan 0.000 0.498 481 V N 3.224 123.254 119.914 0.192 0.000 2.409 481 V HA 0.310 4.474 4.120 0.072 0.000 0.290 481 V C 0.023 176.239 176.094 0.204 0.000 1.017 481 V CA -0.701 61.696 62.300 0.162 0.000 0.841 481 V CB 1.407 33.312 31.823 0.138 0.000 1.003 481 V HN 0.906 nan 8.190 nan 0.000 0.426 482 K N 4.842 125.344 120.400 0.170 0.000 2.262 482 K HA 0.561 4.924 4.320 0.072 0.000 0.282 482 K C -0.460 176.257 176.600 0.195 0.000 1.066 482 K CA -0.445 55.941 56.287 0.165 0.000 0.901 482 K CB 0.994 33.580 32.500 0.144 0.000 1.089 482 K HN 0.633 nan 8.250 nan 0.000 0.476 483 M N 3.720 123.446 119.600 0.210 0.000 2.527 483 M HA 0.193 4.716 4.480 0.072 0.000 0.283 483 M C 0.352 176.752 176.300 0.167 0.000 1.188 483 M CA -0.212 55.213 55.300 0.207 0.000 0.941 483 M CB 1.022 33.791 32.600 0.282 0.000 1.498 483 M HN 0.695 nan 8.290 nan 0.000 0.510 484 L N 0.388 121.691 121.223 0.133 0.000 2.500 484 L HA 0.338 4.722 4.340 0.072 0.000 0.219 484 L C 0.670 177.600 176.870 0.100 0.000 1.057 484 L CA 1.112 56.020 54.840 0.113 0.000 0.854 484 L CB -0.194 41.906 42.059 0.068 0.000 1.078 484 L HN 0.993 nan 8.230 nan 0.000 0.480 485 N N -1.990 116.765 118.700 0.093 0.000 2.292 485 N HA -0.232 4.552 4.740 0.072 0.000 0.219 485 N C 0.244 175.788 175.510 0.056 0.000 1.011 485 N CA 0.933 54.033 53.050 0.083 0.000 2.776 485 N CB -1.181 37.360 38.487 0.091 0.000 0.819 485 N HN 0.063 nan 8.380 nan 0.000 0.457 486 V N 2.682 122.630 119.914 0.057 0.000 2.458 486 V HA -0.054 4.109 4.120 0.072 0.000 0.287 486 V C 1.871 177.979 176.094 0.024 0.000 1.009 486 V CA 1.375 63.702 62.300 0.044 0.000 1.091 486 V CB 0.868 32.726 31.823 0.059 0.000 0.960 486 V HN 0.485 nan 8.190 nan 0.000 0.476 487 T N 2.318 116.882 114.554 0.017 0.000 2.812 487 T HA 0.048 4.441 4.350 0.072 0.000 0.264 487 T C 0.887 175.585 174.700 -0.004 0.000 1.042 487 T CA 0.747 62.849 62.100 0.005 0.000 1.140 487 T CB 0.079 68.950 68.868 0.006 0.000 0.870 487 T HN 0.838 nan 8.240 nan 0.000 0.445 488 A N 3.500 126.321 122.820 0.001 0.000 2.280 488 A HA 0.645 5.008 4.320 0.072 0.000 0.320 488 A C -2.704 174.878 177.584 -0.003 0.000 1.366 488 A CA -1.668 50.366 52.037 -0.004 0.000 0.938 488 A CB 0.250 19.251 19.000 0.001 0.000 1.157 488 A HN 0.299 nan 8.150 nan 0.000 0.536 489 P HA 0.307 nan 4.420 nan 0.000 0.293 489 P C 0.117 177.408 177.300 -0.015 0.000 1.300 489 P CA -0.068 63.020 63.100 -0.020 0.000 0.792 489 P CB 1.276 32.943 31.700 -0.056 0.000 0.925 490 T N 3.698 118.249 114.554 -0.005 0.000 2.913 490 T HA 0.181 4.574 4.350 0.072 0.000 0.297 490 T C -1.528 173.165 174.700 -0.012 0.000 1.029 490 T CA -1.822 60.274 62.100 -0.005 0.000 1.104 490 T CB 0.021 68.889 68.868 0.001 0.000 0.964 490 T HN 0.155 nan 8.240 nan 0.000 0.532 491 P HA -0.122 nan 4.420 nan 0.000 0.221 491 P C 1.470 178.761 177.300 -0.014 0.000 1.141 491 P CA 0.881 63.974 63.100 -0.012 0.000 0.794 491 P CB 0.152 31.846 31.700 -0.010 0.000 0.764 492 Q N -0.411 119.378 119.800 -0.018 0.000 2.016 492 Q HA -0.153 4.230 4.340 0.072 0.000 0.200 492 Q C 2.154 178.134 176.000 -0.033 0.000 0.978 492 Q CA 1.642 57.428 55.803 -0.029 0.000 0.833 492 Q CB -0.753 27.964 28.738 -0.034 0.000 0.895 492 Q HN 0.468 nan 8.270 nan 0.000 0.427 493 Q N 0.102 119.887 119.800 -0.025 0.000 2.137 493 Q HA -0.045 4.338 4.340 0.072 0.000 0.198 493 Q C 1.986 177.999 176.000 0.022 0.000 0.960 493 Q CA 0.410 56.204 55.803 -0.014 0.000 0.847 493 Q CB -0.095 28.640 28.738 -0.004 0.000 0.915 493 Q HN 0.111 nan 8.270 nan 0.000 0.448 494 L N 0.952 122.176 121.223 0.002 0.000 2.191 494 L HA -0.201 4.182 4.340 0.072 0.000 0.212 494 L C 2.130 179.039 176.870 0.065 0.000 1.103 494 L CA 1.825 56.670 54.840 0.010 0.000 0.769 494 L CB -0.514 41.531 42.059 -0.023 0.000 0.908 494 L HN 0.170 nan 8.230 nan 0.000 0.438 495 Q N -0.372 119.446 119.800 0.029 0.000 2.020 495 Q HA -0.013 4.370 4.340 0.072 0.000 0.198 495 Q C 2.232 178.239 176.000 0.011 0.000 0.974 495 Q CA 2.035 57.846 55.803 0.013 0.000 0.829 495 Q CB -0.485 28.244 28.738 -0.014 0.000 0.894 495 Q HN 0.499 nan 8.270 nan 0.000 0.433 496 A N -0.320 122.500 122.820 -0.000 0.000 2.024 496 A HA -0.159 4.204 4.320 0.072 0.000 0.220 496 A C 1.992 179.573 177.584 -0.005 0.000 1.164 496 A CA 1.358 53.377 52.037 -0.030 0.000 0.643 496 A CB -0.974 17.992 19.000 -0.056 0.000 0.806 496 A HN 0.554 nan 8.150 nan 0.000 0.451 497 F N 0.827 120.724 119.950 -0.088 0.000 2.075 497 F HA -0.164 4.405 4.527 0.071 0.000 0.297 497 F C 2.190 177.910 175.800 -0.133 0.000 1.113 497 F CA 2.237 60.182 58.000 -0.091 0.000 1.218 497 F CB -0.206 38.751 39.000 -0.071 0.000 0.984 497 F HN 0.123 nan 8.300 nan 0.000 0.472 498 K N 0.218 120.610 120.400 -0.013 0.000 2.063 498 K HA -0.216 4.147 4.320 0.072 0.000 0.208 498 K C 1.765 178.231 176.600 -0.224 0.000 1.048 498 K CA 2.076 58.273 56.287 -0.150 0.000 0.928 498 K CB -0.585 31.893 32.500 -0.036 0.000 0.713 498 K HN 0.408 nan 8.250 nan 0.000 0.442 499 N N 0.757 119.360 118.700 -0.162 0.000 2.120 499 N HA -0.197 4.587 4.740 0.072 0.000 0.188 499 N C 1.889 177.265 175.510 -0.224 0.000 1.024 499 N CA 1.141 54.091 53.050 -0.166 0.000 0.852 499 N CB 0.009 38.421 38.487 -0.125 0.000 1.003 499 N HN 0.267 nan 8.380 nan 0.000 0.424 500 E N 0.750 120.796 120.200 -0.256 0.000 2.031 500 E HA -0.160 4.234 4.350 0.072 0.000 0.193 500 E C 1.851 178.223 176.600 -0.380 0.000 0.994 500 E CA 1.017 57.245 56.400 -0.287 0.000 0.800 500 E CB 0.037 29.581 29.700 -0.260 0.000 0.752 500 E HN 0.065 nan 8.360 nan 0.000 0.447 501 V N 0.845 120.454 119.914 -0.507 0.000 2.324 501 V HA -0.265 3.898 4.120 0.072 0.000 0.250 501 V C 2.402 178.175 176.094 -0.534 0.000 1.060 501 V CA 2.070 64.008 62.300 -0.603 0.000 1.042 501 V CB -1.015 30.376 31.823 -0.719 0.000 0.650 501 V HN 0.564 nan 8.190 nan 0.000 0.450 502 G N -0.564 108.012 108.800 -0.373 0.000 2.442 502 G HA2 -0.194 3.809 3.960 0.072 0.000 0.219 502 G HA3 -0.194 3.809 3.960 0.072 0.000 0.219 502 G C 1.591 176.335 174.900 -0.260 0.000 1.141 502 G CA 1.299 46.239 45.100 -0.266 0.000 0.763 502 G HN 0.437 nan 8.290 nan 0.000 0.554 503 V N 0.650 120.400 119.914 -0.274 0.000 2.407 503 V HA -0.019 4.144 4.120 0.072 0.000 0.245 503 V C 2.841 178.769 176.094 -0.276 0.000 1.041 503 V CA 1.049 63.208 62.300 -0.235 0.000 1.040 503 V CB -0.467 31.225 31.823 -0.218 0.000 0.671 503 V HN 0.306 nan 8.190 nan 0.000 0.455 504 L N 0.749 121.735 121.223 -0.395 0.000 2.017 504 L HA -0.191 4.192 4.340 0.072 0.000 0.208 504 L C 2.846 179.391 176.870 -0.541 0.000 1.073 504 L CA 2.101 56.665 54.840 -0.459 0.000 0.745 504 L CB -0.626 41.074 42.059 -0.598 0.000 0.894 504 L HN 0.431 nan 8.230 nan 0.000 0.432 505 R N 0.298 120.347 120.500 -0.752 0.000 2.285 505 R HA -0.140 4.243 4.340 0.072 0.000 0.213 505 R C 1.624 177.809 176.300 -0.192 0.000 1.068 505 R CA 0.934 56.716 56.100 -0.530 0.000 1.004 505 R CB -0.369 29.668 30.300 -0.438 0.000 0.873 505 R HN 0.314 nan 8.270 nan 0.000 0.467 506 K N 1.398 121.702 120.400 -0.161 0.000 2.459 506 K HA 0.001 4.364 4.320 0.072 0.000 0.193 506 K C 0.112 176.725 176.600 0.023 0.000 1.030 506 K CA 0.918 57.169 56.287 -0.060 0.000 1.026 506 K CB 0.490 32.939 32.500 -0.084 0.000 0.809 506 K HN 0.354 nan 8.250 nan 0.000 0.504 507 T N -0.798 113.770 114.554 0.023 0.000 2.771 507 T HA 0.428 4.822 4.350 0.072 0.000 0.281 507 T C -0.196 174.569 174.700 0.109 0.000 0.982 507 T CA -0.905 61.292 62.100 0.162 0.000 0.978 507 T CB 1.455 70.385 68.868 0.102 0.000 0.930 507 T HN -0.034 nan 8.240 nan 0.000 0.447 508 R N 2.500 123.080 120.500 0.133 0.000 2.734 508 R HA 0.285 4.668 4.340 0.072 0.000 0.268 508 R C -1.157 175.002 176.300 -0.234 0.000 1.785 508 R CA -0.607 55.483 56.100 -0.017 0.000 1.461 508 R CB 0.576 30.905 30.300 0.048 0.000 1.308 508 R HN 0.775 nan 8.270 nan 0.000 0.586 509 H N 1.104 119.918 119.070 -0.428 0.000 3.038 509 H HA 0.060 4.659 4.556 0.072 0.000 0.362 509 H C 0.843 175.999 175.328 -0.287 0.000 1.167 509 H CA -0.349 55.371 56.048 -0.546 0.000 1.197 509 H CB 2.286 31.409 29.762 -1.065 0.000 1.840 509 H HN 0.222 nan 8.280 nan 0.000 0.540 510 V N 1.697 121.295 119.914 -0.527 0.000 2.759 510 V HA -0.069 4.094 4.120 0.072 0.000 0.256 510 V C 0.663 176.701 176.094 -0.093 0.000 1.080 510 V CA 2.015 64.159 62.300 -0.260 0.000 1.101 510 V CB -0.475 31.192 31.823 -0.260 0.000 0.698 510 V HN 0.603 nan 8.190 nan 0.000 0.477 511 N N 0.381 119.134 118.700 0.088 0.000 2.270 511 N HA 0.315 5.098 4.740 0.072 0.000 0.198 511 N C -0.271 175.298 175.510 0.097 0.000 1.117 511 N CA -0.125 53.013 53.050 0.146 0.000 0.845 511 N CB 0.356 38.962 38.487 0.198 0.000 0.980 511 N HN 0.372 nan 8.380 nan 0.000 0.486 512 I N 1.482 122.094 120.570 0.070 0.000 2.404 512 I HA 0.194 4.407 4.170 0.072 0.000 0.293 512 I C 0.051 176.166 176.117 -0.003 0.000 0.992 512 I CA -1.191 60.118 61.300 0.015 0.000 1.149 512 I CB 1.306 39.307 38.000 0.001 0.000 1.315 512 I HN -0.016 nan 8.210 nan 0.000 0.446 513 L N 6.519 127.745 121.223 0.004 0.000 2.678 513 L HA -0.092 4.292 4.340 0.072 0.000 0.285 513 L C -0.085 176.781 176.870 -0.006 0.000 1.233 513 L CA 0.366 55.206 54.840 0.001 0.000 0.920 513 L CB 0.039 42.119 42.059 0.034 0.000 1.176 513 L HN 0.499 nan 8.230 nan 0.000 0.495 514 L N 7.077 128.283 121.223 -0.029 0.000 2.342 514 L HA 0.259 4.643 4.340 0.072 0.000 0.285 514 L C -0.401 176.476 176.870 0.011 0.000 1.095 514 L CA 0.181 55.010 54.840 -0.019 0.000 0.843 514 L CB -0.136 41.893 42.059 -0.051 0.000 1.201 514 L HN 0.536 nan 8.230 nan 0.000 0.445 515 F N 5.959 125.835 119.950 -0.123 0.000 2.518 515 F HA 0.216 4.786 4.527 0.071 0.000 0.359 515 F C 0.783 176.475 175.800 -0.180 0.000 1.118 515 F CA 0.384 58.294 58.000 -0.150 0.000 1.287 515 F CB 0.753 39.631 39.000 -0.203 0.000 1.132 515 F HN 0.686 nan 8.300 nan 0.000 0.587 516 M N 3.360 122.315 119.600 -1.074 0.000 2.180 516 M HA 0.355 4.878 4.480 0.072 0.000 0.289 516 M C 0.383 176.149 176.300 -0.890 0.000 1.089 516 M CA 0.428 55.284 55.300 -0.739 0.000 1.120 516 M CB 1.196 33.663 32.600 -0.221 0.000 1.864 516 M HN 0.799 nan 8.290 nan 0.000 0.636 517 G N 0.084 108.141 108.800 -1.238 0.000 2.313 517 G HA2 0.400 4.404 3.960 0.072 0.000 0.296 517 G HA3 0.400 4.404 3.960 0.072 0.000 0.296 517 G C -2.335 172.453 174.900 -0.187 0.000 1.356 517 G CA -0.721 44.014 45.100 -0.608 0.000 0.833 517 G HN 0.211 nan 8.290 nan 0.000 0.552 518 Y N -1.511 118.805 120.300 0.026 0.000 2.689 518 Y HA 0.889 5.482 4.550 0.072 0.000 0.333 518 Y C -0.157 175.823 175.900 0.133 0.000 1.190 518 Y CA -0.962 57.229 58.100 0.153 0.000 1.063 518 Y CB 1.499 40.141 38.460 0.302 0.000 1.294 518 Y HN 1.525 nan 8.280 nan 0.000 0.466 519 S N -1.159 114.800 115.700 0.433 0.000 2.570 519 S HA 0.560 5.073 4.470 0.072 0.000 0.270 519 S C -0.440 174.327 174.600 0.278 0.000 1.149 519 S CA -0.149 58.205 58.200 0.257 0.000 0.837 519 S CB 1.410 64.629 63.200 0.033 0.000 1.124 519 S HN 1.384 nan 8.310 nan 0.000 0.465 520 T N -3.372 111.276 114.554 0.156 0.000 2.975 520 T HA 0.351 4.744 4.350 0.072 0.000 0.261 520 T C 1.768 176.459 174.700 -0.015 0.000 0.984 520 T CA 0.657 62.758 62.100 0.000 0.000 0.911 520 T CB -0.320 68.561 68.868 0.021 0.000 1.127 520 T HN 1.011 nan 8.240 nan 0.000 0.514 521 K N 2.908 123.317 120.400 0.015 0.000 1.977 521 K HA -0.093 4.271 4.320 0.072 0.000 0.231 521 K C 0.334 176.925 176.600 -0.014 0.000 1.040 521 K CA 2.384 58.672 56.287 0.001 0.000 1.029 521 K CB -2.594 29.907 32.500 0.001 0.000 0.737 521 K HN 0.591 nan 8.250 nan 0.000 0.446 522 P HA 0.169 nan 4.420 nan 0.000 0.223 522 P C -0.106 177.178 177.300 -0.027 0.000 1.148 522 P CA 0.458 63.546 63.100 -0.020 0.000 0.870 522 P CB 0.658 32.346 31.700 -0.019 0.000 0.859 523 Q N -0.783 119.000 119.800 -0.028 0.000 2.423 523 Q HA 0.476 4.860 4.340 0.072 0.000 0.278 523 Q C -0.860 175.101 176.000 -0.066 0.000 1.097 523 Q CA -0.803 54.980 55.803 -0.034 0.000 0.809 523 Q CB 2.222 30.962 28.738 0.004 0.000 1.391 523 Q HN -0.068 nan 8.270 nan 0.000 0.428 524 L N 1.546 122.681 121.223 -0.147 0.000 2.455 524 L HA 0.517 4.900 4.340 0.072 0.000 0.272 524 L C -0.221 176.667 176.870 0.030 0.000 1.174 524 L CA -0.057 54.597 54.840 -0.309 0.000 0.869 524 L CB 0.186 41.870 42.059 -0.624 0.000 1.130 524 L HN 0.637 nan 8.230 nan 0.000 0.474 525 A N 5.356 128.324 122.820 0.247 0.000 2.520 525 A HA 0.806 5.169 4.320 0.072 0.000 0.298 525 A C -1.002 176.844 177.584 0.437 0.000 1.051 525 A CA -0.481 51.742 52.037 0.311 0.000 0.690 525 A CB 1.365 20.460 19.000 0.159 0.000 1.281 525 A HN 0.601 nan 8.150 nan 0.000 0.402 526 I N 1.786 122.540 120.570 0.307 0.000 2.465 526 I HA 0.495 4.709 4.170 0.072 0.000 0.291 526 I C -0.759 175.432 176.117 0.124 0.000 1.014 526 I CA -1.035 60.407 61.300 0.236 0.000 1.093 526 I CB 2.107 40.211 38.000 0.173 0.000 1.267 526 I HN 0.330 nan 8.210 nan 0.000 0.431 527 V N 4.571 124.496 119.914 0.018 0.000 2.459 527 V HA 0.607 4.770 4.120 0.072 0.000 0.295 527 V C 0.172 176.204 176.094 -0.104 0.000 1.029 527 V CA -0.323 61.928 62.300 -0.081 0.000 0.874 527 V CB 1.847 33.511 31.823 -0.265 0.000 0.985 527 V HN 0.913 nan 8.190 nan 0.000 0.438 528 T N 1.028 115.576 114.554 -0.009 0.000 2.901 528 T HA 0.518 4.912 4.350 0.072 0.000 0.293 528 T C -0.364 174.364 174.700 0.046 0.000 1.084 528 T CA -0.754 61.344 62.100 -0.003 0.000 1.008 528 T CB 1.669 70.565 68.868 0.047 0.000 1.170 528 T HN 0.723 nan 8.240 nan 0.000 0.509 529 Q N 1.002 120.816 119.800 0.023 0.000 2.342 529 Q HA -0.086 4.297 4.340 0.072 0.000 0.330 529 Q C -0.767 175.280 176.000 0.077 0.000 1.117 529 Q CA -0.163 55.667 55.803 0.044 0.000 1.010 529 Q CB 0.411 29.119 28.738 -0.051 0.000 1.204 529 Q HN 0.795 nan 8.270 nan 0.000 0.400 530 W N 6.375 127.655 121.300 -0.033 0.000 2.358 530 W HA 0.368 5.071 4.660 0.073 0.000 0.307 530 W C -1.482 175.023 176.519 -0.024 0.000 1.203 530 W CA -1.113 56.212 57.345 -0.032 0.000 1.279 530 W CB 0.540 30.014 29.460 0.024 0.000 1.264 530 W HN 0.690 nan 8.180 nan 0.000 0.474 531 C N 5.565 124.295 119.300 -0.951 0.000 2.303 531 C HA 0.226 4.729 4.460 0.072 0.000 0.341 531 C C 0.307 174.756 174.990 -0.901 0.000 1.244 531 C CA -0.713 57.812 59.018 -0.823 0.000 1.765 531 C CB -0.098 26.705 27.740 -1.560 0.000 2.379 531 C HN 0.621 nan 8.230 nan 0.000 0.530 532 E N 1.758 121.831 120.200 -0.211 0.000 2.115 532 E HA 0.591 4.984 4.350 0.072 0.000 0.282 532 E C 0.570 177.279 176.600 0.180 0.000 0.987 532 E CA 0.967 57.343 56.400 -0.040 0.000 0.797 532 E CB 0.315 30.053 29.700 0.063 0.000 1.086 532 E HN 1.090 nan 8.360 nan 0.000 0.397 533 G N 2.549 111.504 108.800 0.258 0.000 2.233 533 G HA2 0.123 4.126 3.960 0.072 0.000 0.162 533 G HA3 0.123 4.126 3.960 0.072 0.000 0.162 533 G C -0.890 173.969 174.900 -0.069 0.000 1.327 533 G CA -0.201 44.985 45.100 0.144 0.000 1.187 533 G HN 0.653 nan 8.290 nan 0.000 0.479 534 S N -0.922 114.433 115.700 -0.575 0.000 2.579 534 S HA 0.771 5.284 4.470 0.072 0.000 0.272 534 S C 0.130 174.140 174.600 -0.983 0.000 1.141 534 S CA 0.145 57.905 58.200 -0.734 0.000 0.843 534 S CB 1.488 64.376 63.200 -0.521 0.000 1.122 534 S HN 1.910 nan 8.310 nan 0.000 0.468 535 S N 0.683 116.051 115.700 -0.554 0.000 2.589 535 S HA 0.262 4.775 4.470 0.072 0.000 0.265 535 S C 1.095 175.759 174.600 0.108 0.000 1.342 535 S CA -0.503 57.581 58.200 -0.194 0.000 1.005 535 S CB 0.154 63.392 63.200 0.064 0.000 0.909 535 S HN 0.625 nan 8.310 nan 0.000 0.555 536 L N 1.482 122.784 121.223 0.132 0.000 2.056 536 L HA 0.021 4.405 4.340 0.072 0.000 0.207 536 L C 2.178 179.185 176.870 0.228 0.000 1.078 536 L CA 1.811 56.749 54.840 0.164 0.000 0.749 536 L CB -1.330 40.783 42.059 0.091 0.000 0.901 536 L HN 0.904 nan 8.230 nan 0.000 0.433 537 Y N -0.619 119.775 120.300 0.157 0.000 2.114 537 Y HA -0.383 4.208 4.550 0.069 0.000 0.282 537 Y C 2.838 178.835 175.900 0.161 0.000 1.165 537 Y CA 2.412 60.651 58.100 0.231 0.000 1.148 537 Y CB -0.506 38.112 38.460 0.263 0.000 0.972 537 Y HN 0.412 nan 8.280 nan 0.000 0.504 538 H N -0.748 118.453 119.070 0.219 0.000 2.290 538 H HA -0.203 4.395 4.556 0.071 0.000 0.298 538 H C 2.202 177.464 175.328 -0.110 0.000 1.087 538 H CA 2.310 58.381 56.048 0.039 0.000 1.291 538 H CB -0.406 29.335 29.762 -0.036 0.000 1.369 538 H HN 0.524 nan 8.280 nan 0.000 0.492 539 H N -0.363 118.743 119.070 0.060 0.000 2.352 539 H HA -0.137 4.462 4.556 0.071 0.000 0.299 539 H C 2.442 177.673 175.328 -0.162 0.000 1.097 539 H CA 1.276 57.316 56.048 -0.013 0.000 1.311 539 H CB 0.132 29.997 29.762 0.172 0.000 1.377 539 H HN 0.250 nan 8.280 nan 0.000 0.504 540 L N 0.073 121.214 121.223 -0.136 0.000 2.095 540 L HA -0.105 4.278 4.340 0.072 0.000 0.204 540 L C 1.776 178.293 176.870 -0.587 0.000 1.080 540 L CA 1.735 56.309 54.840 -0.442 0.000 0.759 540 L CB -0.567 41.034 42.059 -0.763 0.000 0.914 540 L HN 0.400 nan 8.230 nan 0.000 0.439 541 H N -2.863 116.054 119.070 -0.255 0.000 3.058 541 H HA 0.355 4.959 4.556 0.080 0.000 0.266 541 H C 1.640 176.783 175.328 -0.309 0.000 1.135 541 H CA 0.139 55.999 56.048 -0.314 0.000 1.174 541 H CB 1.524 30.994 29.762 -0.487 0.000 1.581 541 H HN 0.239 nan 8.280 nan 0.000 0.553 542 I N 0.580 120.982 120.570 -0.280 0.000 3.570 542 I HA 0.022 4.235 4.170 0.072 0.000 0.270 542 I C 1.835 177.767 176.117 -0.307 0.000 1.162 542 I CA 0.500 61.615 61.300 -0.309 0.000 1.413 542 I CB 0.554 38.273 38.000 -0.469 0.000 1.437 542 I HN 0.008 nan 8.210 nan 0.000 0.457 543 I N -1.331 119.016 120.570 -0.372 0.000 3.976 543 I HA 0.291 4.504 4.170 0.072 0.000 0.337 543 I C -0.191 175.811 176.117 -0.191 0.000 1.359 543 I CA 0.018 61.167 61.300 -0.251 0.000 1.098 543 I CB -0.140 37.714 38.000 -0.243 0.000 1.027 543 I HN 0.161 nan 8.210 nan 0.000 0.394 544 E N 2.276 122.360 120.200 -0.194 0.000 2.162 544 E HA -0.179 4.214 4.350 0.072 0.000 0.209 544 E C -0.263 176.224 176.600 -0.188 0.000 1.328 544 E CA 0.570 56.869 56.400 -0.168 0.000 0.712 544 E CB -1.414 28.211 29.700 -0.125 0.000 1.107 544 E HN 0.558 nan 8.360 nan 0.000 0.347 545 T N 1.892 116.308 114.554 -0.229 0.000 2.905 545 T HA -0.027 4.366 4.350 0.072 0.000 0.299 545 T C 0.486 174.885 174.700 -0.501 0.000 1.024 545 T CA 0.110 61.984 62.100 -0.376 0.000 1.151 545 T CB 0.438 69.014 68.868 -0.488 0.000 0.987 545 T HN 0.012 nan 8.240 nan 0.000 0.535 546 K N 4.444 124.599 120.400 -0.408 0.000 2.257 546 K HA 0.286 4.649 4.320 0.072 0.000 0.270 546 K C -0.327 176.090 176.600 -0.305 0.000 1.098 546 K CA -0.153 55.961 56.287 -0.287 0.000 0.943 546 K CB 0.125 32.534 32.500 -0.153 0.000 1.316 546 K HN 0.470 nan 8.250 nan 0.000 0.447 547 F N 1.261 121.181 119.950 -0.049 0.000 2.382 547 F HA 0.119 4.688 4.527 0.070 0.000 0.331 547 F C 1.501 177.274 175.800 -0.045 0.000 1.121 547 F CA -0.387 57.581 58.000 -0.052 0.000 1.183 547 F CB 0.839 39.797 39.000 -0.069 0.000 1.207 547 F HN 0.268 nan 8.300 nan 0.000 0.555 548 E N 1.870 122.170 120.200 0.166 0.000 2.373 548 E HA 0.003 4.396 4.350 0.072 0.000 0.263 548 E C 0.865 177.504 176.600 0.066 0.000 1.073 548 E CA -0.433 56.014 56.400 0.079 0.000 0.894 548 E CB 0.840 30.573 29.700 0.053 0.000 1.008 548 E HN 0.637 nan 8.360 nan 0.000 0.420 549 M N 2.371 121.991 119.600 0.032 0.000 2.202 549 M HA -0.153 4.370 4.480 0.072 0.000 0.262 549 M C 1.575 177.879 176.300 0.006 0.000 1.063 549 M CA 1.589 56.898 55.300 0.015 0.000 1.097 549 M CB -0.280 32.322 32.600 0.004 0.000 1.382 549 M HN 0.624 nan 8.290 nan 0.000 0.413 550 I N -0.467 120.108 120.570 0.009 0.000 2.286 550 I HA -0.288 3.926 4.170 0.072 0.000 0.248 550 I C 2.259 178.370 176.117 -0.011 0.000 1.115 550 I CA 1.390 62.691 61.300 0.002 0.000 1.392 550 I CB -0.403 37.600 38.000 0.006 0.000 1.065 550 I HN 0.309 nan 8.210 nan 0.000 0.418 551 K N 1.338 121.734 120.400 -0.006 0.000 2.103 551 K HA -0.078 4.285 4.320 0.072 0.000 0.204 551 K C 1.980 178.502 176.600 -0.130 0.000 1.052 551 K CA 1.223 57.482 56.287 -0.048 0.000 0.945 551 K CB -0.175 32.333 32.500 0.013 0.000 0.722 551 K HN 0.187 nan 8.250 nan 0.000 0.443 552 L N 0.527 121.697 121.223 -0.088 0.000 2.017 552 L HA -0.169 4.214 4.340 0.072 0.000 0.208 552 L C 2.361 179.177 176.870 -0.090 0.000 1.073 552 L CA 1.457 56.225 54.840 -0.120 0.000 0.745 552 L CB -0.432 41.602 42.059 -0.042 0.000 0.894 552 L HN 0.202 nan 8.230 nan 0.000 0.432 553 I N -0.027 120.515 120.570 -0.046 0.000 2.208 553 I HA -0.340 3.873 4.170 0.072 0.000 0.245 553 I C 2.206 178.314 176.117 -0.016 0.000 1.097 553 I CA 1.695 62.983 61.300 -0.020 0.000 1.363 553 I CB -0.391 37.606 38.000 -0.005 0.000 1.051 553 I HN 0.347 nan 8.210 nan 0.000 0.413 554 D N 1.432 121.811 120.400 -0.036 0.000 2.092 554 D HA -0.211 4.472 4.640 0.072 0.000 0.193 554 D C 2.145 178.420 176.300 -0.041 0.000 0.994 554 D CA 1.636 55.616 54.000 -0.034 0.000 0.828 554 D CB -0.098 40.673 40.800 -0.049 0.000 0.963 554 D HN 0.295 nan 8.370 nan 0.000 0.450 555 I N 0.459 120.969 120.570 -0.100 0.000 2.315 555 I HA -0.292 3.922 4.170 0.072 0.000 0.251 555 I C 2.452 178.561 176.117 -0.014 0.000 1.125 555 I CA 1.090 62.325 61.300 -0.108 0.000 1.392 555 I CB -0.354 37.502 38.000 -0.239 0.000 1.065 555 I HN 0.132 nan 8.210 nan 0.000 0.424 556 A N 0.624 123.452 122.820 0.013 0.000 1.898 556 A HA -0.219 4.144 4.320 0.072 0.000 0.216 556 A C 2.471 180.179 177.584 0.206 0.000 1.181 556 A CA 1.532 53.643 52.037 0.123 0.000 0.620 556 A CB -0.585 18.465 19.000 0.082 0.000 0.819 556 A HN 0.337 nan 8.150 nan 0.000 0.442 557 R N -0.285 120.283 120.500 0.113 0.000 2.073 557 R HA -0.186 4.197 4.340 0.072 0.000 0.234 557 R C 2.337 178.677 176.300 0.068 0.000 1.134 557 R CA 1.904 58.060 56.100 0.093 0.000 0.952 557 R CB -0.344 29.987 30.300 0.053 0.000 0.850 557 R HN 0.702 nan 8.270 nan 0.000 0.433 558 Q N -0.769 119.061 119.800 0.049 0.000 2.124 558 Q HA -0.121 4.262 4.340 0.072 0.000 0.202 558 Q C 1.971 177.992 176.000 0.034 0.000 0.977 558 Q CA 1.994 57.820 55.803 0.039 0.000 0.850 558 Q CB -0.045 28.708 28.738 0.024 0.000 0.901 558 Q HN 0.393 nan 8.270 nan 0.000 0.429 559 T N 1.081 115.679 114.554 0.074 0.000 2.777 559 T HA -0.127 4.266 4.350 0.072 0.000 0.266 559 T C 1.975 176.632 174.700 -0.072 0.000 1.040 559 T CA 1.192 63.339 62.100 0.080 0.000 1.141 559 T CB -0.272 68.755 68.868 0.265 0.000 0.868 559 T HN 0.402 nan 8.240 nan 0.000 0.444 560 A N 1.317 124.108 122.820 -0.048 0.000 1.883 560 A HA -0.212 4.151 4.320 0.072 0.000 0.217 560 A C 2.281 179.688 177.584 -0.295 0.000 1.186 560 A CA 1.880 53.765 52.037 -0.253 0.000 0.624 560 A CB -0.845 18.127 19.000 -0.046 0.000 0.822 560 A HN 0.512 nan 8.150 nan 0.000 0.444 561 Q N -0.927 118.793 119.800 -0.133 0.000 2.029 561 Q HA -0.186 4.197 4.340 0.072 0.000 0.209 561 Q C 2.236 178.059 176.000 -0.295 0.000 0.999 561 Q CA 1.840 57.579 55.803 -0.107 0.000 0.857 561 Q CB -0.625 28.148 28.738 0.058 0.000 0.926 561 Q HN 0.693 nan 8.270 nan 0.000 0.415 562 G N 0.227 108.856 108.800 -0.285 0.000 2.476 562 G HA2 -0.276 3.727 3.960 0.072 0.000 0.218 562 G HA3 -0.276 3.727 3.960 0.072 0.000 0.218 562 G C 1.283 175.902 174.900 -0.468 0.000 1.164 562 G CA 1.130 45.984 45.100 -0.410 0.000 0.768 562 G HN 0.181 nan 8.290 nan 0.000 0.560 563 M N 0.734 119.941 119.600 -0.656 0.000 2.159 563 M HA -0.010 4.514 4.480 0.072 0.000 0.263 563 M C 2.027 177.582 176.300 -1.241 0.000 1.063 563 M CA 1.066 55.701 55.300 -1.109 0.000 1.110 563 M CB -0.998 30.500 32.600 -1.836 0.000 1.374 563 M HN 0.208 nan 8.290 nan 0.000 0.411 564 D N -0.247 119.608 120.400 -0.909 0.000 2.092 564 D HA -0.234 4.449 4.640 0.072 0.000 0.193 564 D C 1.985 178.070 176.300 -0.359 0.000 0.994 564 D CA 1.427 55.135 54.000 -0.487 0.000 0.828 564 D CB -0.345 40.319 40.800 -0.226 0.000 0.963 564 D HN 0.389 nan 8.370 nan 0.000 0.450 565 Y N 0.860 120.881 120.300 -0.465 0.000 2.128 565 Y HA -0.173 4.420 4.550 0.071 0.000 0.284 565 Y C 2.292 178.016 175.900 -0.294 0.000 1.154 565 Y CA 1.604 59.473 58.100 -0.385 0.000 1.149 565 Y CB -0.423 37.658 38.460 -0.632 0.000 0.976 565 Y HN 0.024 nan 8.280 nan 0.000 0.505 566 L N -0.851 120.199 121.223 -0.289 0.000 2.046 566 L HA -0.298 4.085 4.340 0.072 0.000 0.208 566 L C 2.427 179.202 176.870 -0.158 0.000 1.077 566 L CA 1.911 56.618 54.840 -0.222 0.000 0.747 566 L CB -0.735 41.246 42.059 -0.130 0.000 0.896 566 L HN 0.440 nan 8.230 nan 0.000 0.432 567 H N -1.082 117.747 119.070 -0.402 0.000 2.363 567 H HA -0.069 4.530 4.556 0.071 0.000 0.301 567 H C 2.285 177.364 175.328 -0.416 0.000 1.074 567 H CA 0.647 56.349 56.048 -0.576 0.000 1.354 567 H CB 0.187 29.356 29.762 -0.989 0.000 1.397 567 H HN 0.381 nan 8.280 nan 0.000 0.516 568 A N 1.000 123.677 122.820 -0.238 0.000 2.019 568 A HA -0.166 4.198 4.320 0.072 0.000 0.219 568 A C 1.984 179.441 177.584 -0.212 0.000 1.164 568 A CA 1.425 53.341 52.037 -0.203 0.000 0.644 568 A CB -0.144 18.730 19.000 -0.210 0.000 0.805 568 A HN 0.124 nan 8.150 nan 0.000 0.449 569 K N -0.411 119.807 120.400 -0.303 0.000 2.410 569 K HA 0.239 4.602 4.320 0.072 0.000 0.200 569 K C 0.265 176.794 176.600 -0.119 0.000 1.023 569 K CA 0.570 56.695 56.287 -0.270 0.000 1.149 569 K CB -0.131 32.098 32.500 -0.453 0.000 0.859 569 K HN 0.239 nan 8.250 nan 0.000 0.514 570 S N -0.028 115.655 115.700 -0.028 0.000 3.698 570 S HA -0.170 4.343 4.470 0.072 0.000 0.338 570 S C -0.197 174.456 174.600 0.089 0.000 1.089 570 S CA 0.577 58.836 58.200 0.098 0.000 0.991 570 S CB -1.564 61.663 63.200 0.044 0.000 0.909 570 S HN 0.334 nan 8.310 nan 0.000 0.485 571 I N 1.500 122.124 120.570 0.090 0.000 2.382 571 I HA 0.433 4.646 4.170 0.072 0.000 0.286 571 I C 0.121 176.358 176.117 0.201 0.000 1.002 571 I CA -0.549 60.794 61.300 0.070 0.000 1.135 571 I CB 1.328 39.315 38.000 -0.022 0.000 1.288 571 I HN 0.162 nan 8.210 nan 0.000 0.448 572 I N 5.649 126.316 120.570 0.161 0.000 2.304 572 I HA 0.132 4.345 4.170 0.072 0.000 0.291 572 I C 1.433 177.630 176.117 0.134 0.000 1.018 572 I CA -0.412 61.015 61.300 0.212 0.000 1.260 572 I CB 0.867 38.936 38.000 0.115 0.000 1.390 572 I HN 0.678 nan 8.210 nan 0.000 0.475 573 H N 7.540 126.678 119.070 0.115 0.000 2.270 573 H HA -0.076 4.522 4.556 0.070 0.000 0.299 573 H C 1.204 176.514 175.328 -0.029 0.000 1.077 573 H CA 2.100 58.160 56.048 0.019 0.000 1.294 573 H CB 0.390 30.167 29.762 0.025 0.000 1.371 573 H HN 0.634 nan 8.280 nan 0.000 0.491 574 R N -1.096 119.562 120.500 0.263 0.000 3.653 574 R HA -0.158 4.225 4.340 0.072 0.000 0.485 574 R C -0.443 175.971 176.300 0.191 0.000 0.840 574 R CA 1.137 57.297 56.100 0.101 0.000 1.409 574 R CB -1.412 28.707 30.300 -0.302 0.000 2.089 574 R HN 0.352 nan 8.270 nan 0.000 0.482 575 D N 0.099 120.693 120.400 0.323 0.000 2.996 575 D HA 0.131 4.815 4.640 0.072 0.000 0.343 575 D C -0.903 175.334 176.300 -0.104 0.000 1.574 575 D CA -0.368 53.729 54.000 0.162 0.000 0.773 575 D CB 0.314 41.197 40.800 0.138 0.000 1.241 575 D HN 0.024 nan 8.370 nan 0.000 0.469 576 L N 2.165 123.215 121.223 -0.288 0.000 2.485 576 L HA 0.311 4.694 4.340 0.072 0.000 0.275 576 L C -0.008 176.604 176.870 -0.431 0.000 1.207 576 L CA 0.961 55.511 54.840 -0.484 0.000 0.855 576 L CB -0.010 41.901 42.059 -0.246 0.000 1.114 576 L HN 0.255 nan 8.230 nan 0.000 0.485 577 K N 0.682 120.749 120.400 -0.554 0.000 2.870 577 K HA 0.189 4.552 4.320 0.072 0.000 0.290 577 K C 0.303 176.624 176.600 -0.466 0.000 1.070 577 K CA -0.119 55.535 56.287 -1.055 0.000 0.843 577 K CB 0.151 31.464 32.500 -1.977 0.000 1.475 577 K HN 0.336 nan 8.250 nan 0.000 0.359 578 S N 0.478 116.066 115.700 -0.188 0.000 2.420 578 S HA -0.232 4.281 4.470 0.072 0.000 0.237 578 S C 1.133 175.823 174.600 0.150 0.000 1.023 578 S CA 1.831 60.123 58.200 0.152 0.000 0.991 578 S CB -0.727 62.739 63.200 0.444 0.000 0.792 578 S HN 0.647 nan 8.310 nan 0.000 0.488 579 N N 2.431 121.126 118.700 -0.007 0.000 2.166 579 N HA 0.015 4.798 4.740 0.072 0.000 0.186 579 N C 0.795 176.420 175.510 0.192 0.000 1.019 579 N CA 1.248 54.306 53.050 0.014 0.000 0.856 579 N CB -0.226 38.141 38.487 -0.201 0.000 0.993 579 N HN 0.381 nan 8.380 nan 0.000 0.426 580 N N 0.352 119.111 118.700 0.097 0.000 2.322 580 N HA 0.172 4.955 4.740 0.072 0.000 0.216 580 N C -0.865 174.776 175.510 0.218 0.000 1.144 580 N CA 0.256 53.407 53.050 0.169 0.000 0.830 580 N CB 0.449 38.877 38.487 -0.098 0.000 1.034 580 N HN 0.265 nan 8.380 nan 0.000 0.484 581 I N 0.694 121.425 120.570 0.268 0.000 2.420 581 I HA 0.243 4.456 4.170 0.072 0.000 0.282 581 I C -0.758 175.529 176.117 0.283 0.000 1.019 581 I CA -0.777 60.666 61.300 0.240 0.000 1.130 581 I CB 1.022 39.091 38.000 0.116 0.000 1.262 581 I HN -0.159 nan 8.210 nan 0.000 0.454 582 F N 6.648 126.727 119.950 0.216 0.000 2.404 582 F HA 0.434 5.003 4.527 0.070 0.000 0.345 582 F C 0.001 175.847 175.800 0.078 0.000 1.110 582 F CA -0.416 57.647 58.000 0.105 0.000 1.130 582 F CB 1.060 40.075 39.000 0.026 0.000 1.129 582 F HN 0.262 nan 8.300 nan 0.000 0.500 583 L N 6.616 127.722 121.223 -0.195 0.000 2.389 583 L HA 0.112 4.495 4.340 0.072 0.000 0.265 583 L C -0.457 176.488 176.870 0.126 0.000 1.167 583 L CA -0.586 54.212 54.840 -0.071 0.000 1.045 583 L CB -0.544 41.360 42.059 -0.258 0.000 1.351 583 L HN 0.575 nan 8.230 nan 0.000 0.419 584 H N 3.987 123.217 119.070 0.267 0.000 3.138 584 H HA -0.047 4.552 4.556 0.071 0.000 0.275 584 H C 0.445 175.857 175.328 0.140 0.000 0.997 584 H CA 0.425 56.640 56.048 0.278 0.000 1.460 584 H CB 0.108 29.966 29.762 0.161 0.000 1.524 584 H HN 0.541 nan 8.280 nan 0.000 0.532 585 E N 3.226 123.333 120.200 -0.154 0.000 2.440 585 E HA -0.297 4.096 4.350 0.072 0.000 0.246 585 E C -0.484 176.100 176.600 -0.026 0.000 1.165 585 E CA 0.684 57.007 56.400 -0.128 0.000 0.726 585 E CB -0.992 28.574 29.700 -0.222 0.000 1.271 585 E HN 0.896 nan 8.360 nan 0.000 0.397 586 D N -2.348 118.052 120.400 0.001 0.000 2.811 586 D HA -0.229 4.454 4.640 0.072 0.000 0.231 586 D C 0.310 176.598 176.300 -0.020 0.000 1.157 586 D CA 1.514 55.507 54.000 -0.011 0.000 0.716 586 D CB -1.045 39.785 40.800 0.051 0.000 1.077 586 D HN 0.403 nan 8.370 nan 0.000 0.428 587 L N -2.018 119.198 121.223 -0.012 0.000 2.437 587 L HA 0.149 4.532 4.340 0.072 0.000 0.188 587 L C 0.384 177.258 176.870 0.008 0.000 1.123 587 L CA 0.614 55.450 54.840 -0.007 0.000 0.981 587 L CB 0.383 42.449 42.059 0.011 0.000 1.935 587 L HN -0.068 nan 8.230 nan 0.000 0.494 588 T N 0.886 115.482 114.554 0.071 0.000 2.744 588 T HA 0.411 4.805 4.350 0.072 0.000 0.291 588 T C -0.359 174.408 174.700 0.111 0.000 0.957 588 T CA -0.215 61.938 62.100 0.089 0.000 1.002 588 T CB 1.457 70.405 68.868 0.134 0.000 0.919 588 T HN -0.144 nan 8.240 nan 0.000 0.468 589 V N 5.936 125.887 119.914 0.063 0.000 2.521 589 V HA 0.184 4.347 4.120 0.072 0.000 0.286 589 V C 0.391 176.548 176.094 0.106 0.000 1.034 589 V CA 0.028 62.376 62.300 0.078 0.000 1.045 589 V CB 0.327 32.176 31.823 0.043 0.000 0.974 589 V HN 0.629 nan 8.190 nan 0.000 0.480 590 K N 6.109 126.609 120.400 0.167 0.000 2.394 590 K HA 0.544 4.907 4.320 0.072 0.000 0.260 590 K C -0.662 176.053 176.600 0.191 0.000 0.967 590 K CA -0.397 55.980 56.287 0.150 0.000 0.855 590 K CB 2.178 34.763 32.500 0.142 0.000 1.101 590 K HN 0.494 nan 8.250 nan 0.000 0.433 591 I N 1.492 122.120 120.570 0.097 0.000 2.472 591 I HA 0.396 4.609 4.170 0.072 0.000 0.290 591 I C 0.974 177.075 176.117 -0.026 0.000 1.016 591 I CA 0.001 61.333 61.300 0.054 0.000 1.348 591 I CB 1.442 39.446 38.000 0.006 0.000 1.417 591 I HN 0.671 nan 8.210 nan 0.000 0.521 592 G N 3.762 112.428 108.800 -0.224 0.000 2.706 592 G HA2 0.279 4.282 3.960 0.072 0.000 0.307 592 G HA3 0.279 4.282 3.960 0.072 0.000 0.307 592 G C -2.008 172.527 174.900 -0.609 0.000 1.307 592 G CA -0.267 44.508 45.100 -0.541 0.000 0.790 592 G HN 0.447 nan 8.290 nan 0.000 0.503 593 D N 0.025 120.002 120.400 -0.705 0.000 2.420 593 D HA 0.384 5.067 4.640 0.072 0.000 0.255 593 D C -0.441 175.626 176.300 -0.388 0.000 1.185 593 D CA -0.482 53.249 54.000 -0.447 0.000 0.904 593 D CB 0.853 41.480 40.800 -0.289 0.000 1.102 593 D HN 0.185 nan 8.370 nan 0.000 0.534 594 F N 0.798 120.764 119.950 0.027 0.000 2.660 594 F HA 0.284 4.852 4.527 0.068 0.000 0.302 594 F C 1.767 177.573 175.800 0.010 0.000 1.103 594 F CA -0.652 57.357 58.000 0.015 0.000 1.340 594 F CB 0.894 39.909 39.000 0.026 0.000 1.048 594 F HN 0.255 nan 8.300 nan 0.000 0.551 595 G N 1.076 109.946 108.800 0.116 0.000 2.380 595 G HA2 0.390 4.393 3.960 0.072 0.000 0.262 595 G HA3 0.390 4.393 3.960 0.072 0.000 0.262 595 G C 0.311 175.270 174.900 0.099 0.000 1.243 595 G CA -0.402 44.752 45.100 0.090 0.000 0.865 595 G HN 0.353 nan 8.290 nan 0.000 0.513 596 L N 1.944 123.226 121.223 0.099 0.000 2.791 596 L HA 0.266 4.649 4.340 0.072 0.000 0.239 596 L C 1.748 178.715 176.870 0.161 0.000 1.203 596 L CA 0.075 54.983 54.840 0.113 0.000 1.002 596 L CB 0.026 42.126 42.059 0.067 0.000 1.295 596 L HN 0.675 nan 8.230 nan 0.000 0.504 597 A N -0.350 122.583 122.820 0.188 0.000 2.084 597 A HA 0.182 4.546 4.320 0.072 0.000 0.211 597 A C 1.035 178.854 177.584 0.393 0.000 2.280 597 A CA 0.584 52.789 52.037 0.280 0.000 1.128 597 A CB -0.464 18.626 19.000 0.151 0.000 1.248 597 A HN 0.294 nan 8.150 nan 0.000 0.624 598 T N 0.099 114.769 114.554 0.194 0.000 2.867 598 T HA 0.378 4.772 4.350 0.072 0.000 0.290 598 T C 0.031 174.722 174.700 -0.015 0.000 1.025 598 T CA 0.334 62.496 62.100 0.103 0.000 1.146 598 T CB -0.083 68.819 68.868 0.056 0.000 1.024 598 T HN 0.599 nan 8.240 nan 0.000 0.519 612 L N -0.683 120.594 121.223 0.091 0.000 4.352 612 L HA -0.275 4.109 4.340 0.072 0.000 0.053 612 L C 2.131 179.061 176.870 0.101 0.000 3.852 612 L CA 4.189 59.100 54.840 0.119 0.000 1.088 612 L CB -2.371 39.778 42.059 0.150 0.000 3.278 612 L HN 1.652 nan 8.230 nan 0.000 0.920 613 S N -1.697 114.064 115.700 0.102 0.000 3.386 613 S HA 0.655 5.168 4.470 0.072 0.000 0.181 613 S C 1.044 175.710 174.600 0.110 0.000 0.763 613 S CA 1.541 59.800 58.200 0.098 0.000 0.847 613 S CB 0.820 64.076 63.200 0.093 0.000 0.980 613 S HN 3.049 nan 8.310 nan 0.000 0.676 614 G N 0.786 109.659 108.800 0.122 0.000 2.885 614 G HA2 0.048 4.051 3.960 0.072 0.000 0.685 614 G HA3 0.048 4.051 3.960 0.072 0.000 0.685 614 G C -0.705 174.301 174.900 0.177 0.000 1.216 614 G CA -0.106 45.085 45.100 0.151 0.000 0.790 614 G HN 0.576 nan 8.290 nan 0.000 0.631 615 S N 0.309 116.149 115.700 0.233 0.000 2.422 615 S HA 0.524 5.037 4.470 0.072 0.000 0.308 615 S C 1.726 176.555 174.600 0.383 0.000 1.097 615 S CA -0.197 58.203 58.200 0.333 0.000 1.099 615 S CB 0.189 63.672 63.200 0.472 0.000 0.976 615 S HN 1.244 nan 8.310 nan 0.000 0.471 616 I N 3.679 124.411 120.570 0.269 0.000 3.428 616 I HA 0.125 4.339 4.170 0.072 0.000 0.286 616 I C 1.390 177.633 176.117 0.210 0.000 1.287 616 I CA 0.565 61.999 61.300 0.224 0.000 1.396 616 I CB -0.245 37.846 38.000 0.151 0.000 1.062 616 I HN 0.500 nan 8.210 nan 0.000 0.471 617 L N -0.081 121.222 121.223 0.133 0.000 2.131 617 L HA -0.086 4.298 4.340 0.072 0.000 0.210 617 L C 1.907 178.636 176.870 -0.235 0.000 1.092 617 L CA 1.336 56.054 54.840 -0.202 0.000 0.759 617 L CB -0.487 41.127 42.059 -0.741 0.000 0.903 617 L HN 0.526 nan 8.230 nan 0.000 0.435 618 W N -1.043 120.354 121.300 0.162 0.000 3.220 618 W HA 0.233 4.924 4.660 0.050 0.000 0.328 618 W C 0.723 177.440 176.519 0.330 0.000 1.205 618 W CA -0.573 56.888 57.345 0.192 0.000 1.773 618 W CB 0.195 29.743 29.460 0.147 0.000 1.086 618 W HN 0.072 nan 8.180 nan 0.000 0.622 619 M N 1.236 121.105 119.600 0.449 0.000 2.162 619 M HA 0.376 4.899 4.480 0.072 0.000 0.356 619 M C 0.563 176.921 176.300 0.096 0.000 1.303 619 M CA 0.016 55.491 55.300 0.291 0.000 1.116 619 M CB 0.861 33.577 32.600 0.194 0.000 1.632 619 M HN -0.178 nan 8.290 nan 0.000 0.469 620 A N 6.707 129.441 122.820 -0.143 0.000 2.407 620 A HA 0.342 4.705 4.320 0.072 0.000 0.248 620 A C -1.917 175.378 177.584 -0.480 0.000 1.082 620 A CA -1.322 50.232 52.037 -0.805 0.000 0.785 620 A CB -0.357 18.313 19.000 -0.549 0.000 1.020 620 A HN 0.708 nan 8.150 nan 0.000 0.489 621 P HA -0.281 nan 4.420 nan 0.000 0.218 621 P C 1.324 178.487 177.300 -0.229 0.000 1.154 621 P CA 2.049 64.970 63.100 -0.300 0.000 0.872 621 P CB 0.078 31.616 31.700 -0.271 0.000 0.790 622 E N -0.574 119.489 120.200 -0.228 0.000 2.204 622 E HA -0.089 4.305 4.350 0.072 0.000 0.194 622 E C 1.821 178.297 176.600 -0.206 0.000 0.989 622 E CA 1.268 57.556 56.400 -0.187 0.000 0.824 622 E CB -1.247 28.353 29.700 -0.165 0.000 0.756 622 E HN 0.133 nan 8.360 nan 0.000 0.477 623 V N 2.005 121.774 119.914 -0.242 0.000 2.407 623 V HA -0.169 3.994 4.120 0.072 0.000 0.245 623 V C 2.613 178.605 176.094 -0.170 0.000 1.041 623 V CA 0.991 63.117 62.300 -0.289 0.000 1.040 623 V CB -0.415 31.222 31.823 -0.310 0.000 0.671 623 V HN 0.195 nan 8.190 nan 0.000 0.455 624 I N 0.139 120.632 120.570 -0.128 0.000 2.423 624 I HA -0.199 4.014 4.170 0.072 0.000 0.254 624 I C 2.417 178.487 176.117 -0.078 0.000 1.151 624 I CA 1.700 62.953 61.300 -0.079 0.000 1.421 624 I CB -0.736 37.212 38.000 -0.087 0.000 1.079 624 I HN 0.333 nan 8.210 nan 0.000 0.431 625 R N -0.315 120.121 120.500 -0.106 0.000 2.334 625 R HA 0.130 4.513 4.340 0.072 0.000 0.212 625 R C 0.359 176.615 176.300 -0.074 0.000 0.897 625 R CA -0.215 55.832 56.100 -0.089 0.000 1.056 625 R CB 0.294 30.529 30.300 -0.108 0.000 1.046 625 R HN 0.141 nan 8.270 nan 0.000 0.513 626 M N 2.031 121.578 119.600 -0.088 0.000 2.176 626 M HA -0.216 4.307 4.480 0.072 0.000 0.186 626 M C -1.118 175.146 176.300 -0.059 0.000 0.619 626 M CA 1.160 56.416 55.300 -0.074 0.000 0.438 626 M CB -2.122 30.453 32.600 -0.042 0.000 1.020 626 M HN 0.078 nan 8.290 nan 0.000 0.920 627 Q N -0.077 119.680 119.800 -0.071 0.000 2.271 627 Q HA 0.768 5.152 4.340 0.072 0.000 0.258 627 Q C -0.055 175.909 176.000 -0.060 0.000 0.936 627 Q CA -0.683 55.086 55.803 -0.057 0.000 0.909 627 Q CB 1.456 30.160 28.738 -0.057 0.000 1.253 627 Q HN 0.265 nan 8.270 nan 0.000 0.440 628 D N 0.707 121.080 120.400 -0.045 0.000 10.699 628 D HA -0.115 4.568 4.640 0.072 0.000 0.332 628 D C -0.144 176.137 176.300 -0.032 0.000 3.140 628 D CA 0.262 54.238 54.000 -0.040 0.000 2.729 628 D CB 0.448 41.217 40.800 -0.050 0.000 1.225 628 D HN 0.700 nan 8.370 nan 0.000 0.945 629 K N 0.287 120.677 120.400 -0.017 0.000 2.057 629 K HA -0.115 4.248 4.320 0.072 0.000 0.206 629 K C 0.961 177.573 176.600 0.019 0.000 1.050 629 K CA 0.843 57.130 56.287 0.000 0.000 0.935 629 K CB -0.024 32.478 32.500 0.002 0.000 0.715 629 K HN 0.231 nan 8.250 nan 0.000 0.439 630 N N 0.504 119.210 118.700 0.010 0.000 2.626 630 N HA 0.143 4.926 4.740 0.072 0.000 0.242 630 N C -2.401 173.096 175.510 -0.020 0.000 1.005 630 N CA -2.048 51.029 53.050 0.044 0.000 0.905 630 N CB 1.391 39.907 38.487 0.049 0.000 1.128 630 N HN -0.149 nan 8.380 nan 0.000 0.512 631 P HA 0.125 nan 4.420 nan 0.000 0.245 631 P C -0.482 176.682 177.300 -0.227 0.000 1.203 631 P CA 0.332 63.306 63.100 -0.210 0.000 0.792 631 P CB 0.078 31.580 31.700 -0.330 0.000 0.997 632 Y N 1.051 121.334 120.300 -0.029 0.000 2.346 632 Y HA 0.351 4.941 4.550 0.066 0.000 0.330 632 Y C 1.481 177.344 175.900 -0.062 0.000 1.178 632 Y CA 0.417 58.508 58.100 -0.015 0.000 1.331 632 Y CB 0.593 39.054 38.460 0.002 0.000 1.253 632 Y HN -0.026 nan 8.280 nan 0.000 0.529 633 S N 0.548 116.312 115.700 0.108 0.000 2.727 633 S HA 0.393 4.906 4.470 0.072 0.000 0.278 633 S C -0.191 174.438 174.600 0.050 0.000 1.186 633 S CA -0.870 57.294 58.200 -0.061 0.000 0.836 633 S CB 0.373 63.525 63.200 -0.079 0.000 1.186 633 S HN 0.294 nan 8.310 nan 0.000 0.499 634 F N 1.270 121.180 119.950 -0.068 0.000 2.234 634 F HA 0.084 4.654 4.527 0.070 0.000 0.299 634 F C 2.617 178.497 175.800 0.133 0.000 1.087 634 F CA 1.181 59.117 58.000 -0.107 0.000 1.340 634 F CB -1.288 37.599 39.000 -0.188 0.000 1.031 634 F HN 0.539 nan 8.300 nan 0.000 0.500 635 Q N -0.088 119.862 119.800 0.250 0.000 2.123 635 Q HA -0.110 4.273 4.340 0.072 0.000 0.199 635 Q C 2.477 178.611 176.000 0.224 0.000 0.966 635 Q CA 1.632 57.550 55.803 0.192 0.000 0.845 635 Q CB -0.575 28.229 28.738 0.110 0.000 0.907 635 Q HN 0.417 nan 8.270 nan 0.000 0.439 636 S N 0.459 116.281 115.700 0.203 0.000 2.382 636 S HA -0.200 4.314 4.470 0.072 0.000 0.228 636 S C 1.374 176.189 174.600 0.359 0.000 1.027 636 S CA 1.454 59.789 58.200 0.225 0.000 0.991 636 S CB -0.272 63.023 63.200 0.158 0.000 0.823 636 S HN 0.207 nan 8.310 nan 0.000 0.469 637 D N 1.178 121.825 120.400 0.412 0.000 2.144 637 D HA 0.020 4.703 4.640 0.072 0.000 0.200 637 D C 1.981 178.580 176.300 0.499 0.000 0.978 637 D CA 0.808 55.103 54.000 0.492 0.000 0.833 637 D CB -0.418 40.782 40.800 0.667 0.000 0.961 637 D HN 0.339 nan 8.370 nan 0.000 0.470 638 V N 0.419 120.572 119.914 0.398 0.000 2.626 638 V HA -0.230 3.933 4.120 0.072 0.000 0.252 638 V C 1.972 178.246 176.094 0.300 0.000 1.067 638 V CA 1.125 63.544 62.300 0.199 0.000 1.081 638 V CB -0.533 31.284 31.823 -0.010 0.000 0.686 638 V HN 0.237 nan 8.190 nan 0.000 0.468 639 Y N 1.188 121.614 120.300 0.210 0.000 2.206 639 Y HA -0.041 4.548 4.550 0.066 0.000 0.292 639 Y C 2.419 178.458 175.900 0.233 0.000 1.123 639 Y CA 1.300 59.506 58.100 0.177 0.000 1.142 639 Y CB -0.440 38.099 38.460 0.133 0.000 1.006 639 Y HN 0.143 nan 8.280 nan 0.000 0.518 640 A N 0.126 123.208 122.820 0.436 0.000 1.917 640 A HA -0.283 4.080 4.320 0.072 0.000 0.219 640 A C 2.171 179.982 177.584 0.378 0.000 1.182 640 A CA 1.888 54.189 52.037 0.440 0.000 0.633 640 A CB -1.632 17.615 19.000 0.412 0.000 0.819 640 A HN 0.661 nan 8.150 nan 0.000 0.448 641 F N 1.183 121.261 119.950 0.214 0.000 2.171 641 F HA -0.008 4.562 4.527 0.072 0.000 0.300 641 F C 2.249 178.109 175.800 0.100 0.000 1.090 641 F CA 1.330 59.440 58.000 0.184 0.000 1.293 641 F CB -0.651 38.507 39.000 0.264 0.000 1.013 641 F HN 0.192 nan 8.300 nan 0.000 0.486 642 G N 0.984 109.784 108.800 0.000 0.000 2.422 642 G HA2 -0.223 3.780 3.960 0.072 0.000 0.218 642 G HA3 -0.223 3.780 3.960 0.072 0.000 0.218 642 G C 1.633 176.397 174.900 -0.226 0.000 1.146 642 G CA 1.045 46.038 45.100 -0.179 0.000 0.769 642 G HN 0.352 nan 8.290 nan 0.000 0.547 643 I N 0.859 121.303 120.570 -0.211 0.000 2.315 643 I HA -0.074 4.140 4.170 0.072 0.000 0.248 643 I C 2.939 179.079 176.117 0.037 0.000 1.117 643 I CA 0.560 61.751 61.300 -0.183 0.000 1.404 643 I CB -1.079 36.723 38.000 -0.331 0.000 1.071 643 I HN 0.027 nan 8.210 nan 0.000 0.419 644 V N 1.141 121.132 119.914 0.128 0.000 2.287 644 V HA -0.268 3.895 4.120 0.072 0.000 0.248 644 V C 2.663 178.719 176.094 -0.064 0.000 1.053 644 V CA 1.465 63.839 62.300 0.124 0.000 1.027 644 V CB -0.535 31.320 31.823 0.053 0.000 0.646 644 V HN 0.323 nan 8.190 nan 0.000 0.447 645 L N -1.317 119.739 121.223 -0.279 0.000 2.013 645 L HA -0.277 4.106 4.340 0.072 0.000 0.212 645 L C 2.475 179.293 176.870 -0.086 0.000 1.073 645 L CA 2.362 57.055 54.840 -0.245 0.000 0.753 645 L CB -0.742 41.130 42.059 -0.312 0.000 0.890 645 L HN 0.415 nan 8.230 nan 0.000 0.432 646 Y N 1.192 121.394 120.300 -0.163 0.000 2.081 646 Y HA -0.330 4.263 4.550 0.073 0.000 0.280 646 Y C 2.552 178.407 175.900 -0.075 0.000 1.163 646 Y CA 2.081 60.102 58.100 -0.131 0.000 1.135 646 Y CB -0.202 38.146 38.460 -0.187 0.000 0.970 646 Y HN 0.225 nan 8.280 nan 0.000 0.498 647 E N -0.034 120.217 120.200 0.085 0.000 2.085 647 E HA -0.241 4.153 4.350 0.072 0.000 0.194 647 E C 2.217 178.810 176.600 -0.012 0.000 0.994 647 E CA 1.607 58.066 56.400 0.099 0.000 0.801 647 E CB -0.401 29.471 29.700 0.286 0.000 0.743 647 E HN 0.505 nan 8.360 nan 0.000 0.453 648 L N 0.187 121.389 121.223 -0.035 0.000 2.056 648 L HA -0.145 4.238 4.340 0.072 0.000 0.207 648 L C 2.329 179.149 176.870 -0.082 0.000 1.078 648 L CA 0.753 55.560 54.840 -0.055 0.000 0.749 648 L CB -0.150 41.864 42.059 -0.075 0.000 0.901 648 L HN 0.205 nan 8.230 nan 0.000 0.433 649 M N -1.320 118.199 119.600 -0.135 0.000 2.495 649 M HA 0.049 4.573 4.480 0.072 0.000 0.237 649 M C 1.819 177.999 176.300 -0.201 0.000 1.131 649 M CA 1.000 56.212 55.300 -0.145 0.000 1.032 649 M CB -0.740 31.780 32.600 -0.135 0.000 1.513 649 M HN 0.408 nan 8.290 nan 0.000 0.488 650 T N -4.888 109.501 114.554 -0.275 0.000 2.980 650 T HA 0.358 4.752 4.350 0.072 0.000 0.252 650 T C 1.431 176.033 174.700 -0.163 0.000 0.962 650 T CA 0.899 62.827 62.100 -0.286 0.000 0.932 650 T CB 0.457 68.996 68.868 -0.549 0.000 1.188 650 T HN 0.405 nan 8.240 nan 0.000 0.500 651 G N 1.445 110.176 108.800 -0.115 0.000 2.143 651 G HA2 -0.189 3.814 3.960 0.072 0.000 0.249 651 G HA3 -0.189 3.814 3.960 0.072 0.000 0.249 651 G C -0.222 174.718 174.900 0.066 0.000 0.981 651 G CA 0.324 45.397 45.100 -0.045 0.000 0.665 651 G HN 0.768 nan 8.290 nan 0.000 0.528 652 Q N -0.950 118.882 119.800 0.053 0.000 2.458 652 Q HA 0.716 5.099 4.340 0.072 0.000 0.282 652 Q C -0.173 175.874 176.000 0.079 0.000 1.106 652 Q CA -0.993 54.859 55.803 0.082 0.000 0.814 652 Q CB 2.109 30.840 28.738 -0.012 0.000 1.425 652 Q HN 0.250 nan 8.270 nan 0.000 0.437 653 L N 2.853 124.012 121.223 -0.107 0.000 2.350 653 L HA 0.382 4.766 4.340 0.072 0.000 0.275 653 L C -2.003 174.780 176.870 -0.146 0.000 1.099 653 L CA -1.868 52.851 54.840 -0.201 0.000 0.808 653 L CB 0.730 42.588 42.059 -0.335 0.000 1.149 653 L HN 0.310 nan 8.230 nan 0.000 0.442 654 P HA -0.048 nan 4.420 nan 0.000 0.268 654 P C -1.044 175.843 177.300 -0.689 0.000 1.205 654 P CA 0.091 62.681 63.100 -0.851 0.000 0.771 654 P CB 0.229 30.993 31.700 -1.560 0.000 0.858 655 Y N -0.300 119.942 120.300 -0.097 0.000 3.689 655 Y HA -0.239 4.346 4.550 0.058 0.000 0.221 655 Y C 1.689 177.568 175.900 -0.036 0.000 1.247 655 Y CA 0.548 58.611 58.100 -0.061 0.000 1.671 655 Y CB -3.416 35.000 38.460 -0.073 0.000 1.521 655 Y HN 0.442 nan 8.280 nan 0.000 0.632 656 S N -0.076 115.659 115.700 0.057 0.000 2.419 656 S HA -0.228 4.286 4.470 0.072 0.000 0.235 656 S C 1.547 176.178 174.600 0.052 0.000 1.019 656 S CA 1.295 59.515 58.200 0.033 0.000 0.982 656 S CB -0.248 62.960 63.200 0.013 0.000 0.789 656 S HN 0.733 nan 8.310 nan 0.000 0.490 657 N N 1.214 119.955 118.700 0.069 0.000 2.322 657 N HA 0.167 4.951 4.740 0.072 0.000 0.194 657 N C -0.113 175.429 175.510 0.054 0.000 1.126 657 N CA -0.112 52.971 53.050 0.054 0.000 0.845 657 N CB -0.316 38.200 38.487 0.050 0.000 0.976 657 N HN 0.472 nan 8.380 nan 0.000 0.475 658 I N 1.704 122.315 120.570 0.069 0.000 2.362 658 I HA 0.162 4.376 4.170 0.072 0.000 0.289 658 I C 0.033 176.181 176.117 0.052 0.000 0.994 658 I CA -0.809 60.522 61.300 0.052 0.000 1.158 658 I CB 1.542 39.566 38.000 0.040 0.000 1.315 658 I HN -0.011 nan 8.210 nan 0.000 0.451 659 N N 3.924 122.648 118.700 0.040 0.000 2.251 659 N HA 0.032 4.815 4.740 0.072 0.000 0.217 659 N C -0.198 175.334 175.510 0.038 0.000 1.124 659 N CA -0.202 52.872 53.050 0.039 0.000 0.843 659 N CB 0.147 38.653 38.487 0.032 0.000 1.024 659 N HN 0.420 nan 8.380 nan 0.000 0.501 660 N N 0.972 119.694 118.700 0.037 0.000 2.491 660 N HA 0.176 4.960 4.740 0.072 0.000 0.274 660 N C 0.319 175.853 175.510 0.040 0.000 1.023 660 N CA -0.308 52.763 53.050 0.035 0.000 0.902 660 N CB 1.692 40.197 38.487 0.029 0.000 1.267 660 N HN 0.162 nan 8.380 nan 0.000 0.503 661 R N 2.830 123.358 120.500 0.046 0.000 2.096 661 R HA -0.087 4.296 4.340 0.072 0.000 0.235 661 R C 0.311 176.642 176.300 0.052 0.000 1.127 661 R CA 1.625 57.757 56.100 0.054 0.000 0.968 661 R CB 0.199 30.535 30.300 0.060 0.000 0.861 661 R HN 0.503 nan 8.270 nan 0.000 0.440 662 D N 0.132 120.560 120.400 0.047 0.000 2.178 662 D HA -0.152 4.532 4.640 0.072 0.000 0.201 662 D C 1.874 178.225 176.300 0.084 0.000 0.980 662 D CA 0.908 54.939 54.000 0.051 0.000 0.842 662 D CB -0.049 40.767 40.800 0.025 0.000 0.948 662 D HN 0.274 nan 8.370 nan 0.000 0.472 663 Q N 0.095 119.942 119.800 0.078 0.000 2.187 663 Q HA 0.043 4.426 4.340 0.072 0.000 0.199 663 Q C 2.553 178.602 176.000 0.081 0.000 0.957 663 Q CA 0.260 56.138 55.803 0.126 0.000 0.857 663 Q CB 0.035 28.826 28.738 0.089 0.000 0.929 663 Q HN 0.414 nan 8.270 nan 0.000 0.453 664 I N 0.362 120.936 120.570 0.006 0.000 2.226 664 I HA -0.275 3.938 4.170 0.072 0.000 0.245 664 I C 2.193 178.266 176.117 -0.073 0.000 1.100 664 I CA 0.953 62.195 61.300 -0.097 0.000 1.374 664 I CB -0.269 37.691 38.000 -0.067 0.000 1.057 664 I HN 0.110 nan 8.210 nan 0.000 0.413 665 I N 0.105 120.682 120.570 0.012 0.000 2.142 665 I HA -0.336 3.877 4.170 0.072 0.000 0.240 665 I C 2.547 178.677 176.117 0.022 0.000 1.078 665 I CA 1.577 62.890 61.300 0.022 0.000 1.343 665 I CB -0.485 37.549 38.000 0.056 0.000 1.046 665 I HN 0.159 nan 8.210 nan 0.000 0.405 666 F N 1.408 121.319 119.950 -0.066 0.000 2.065 666 F HA -0.284 4.280 4.527 0.062 0.000 0.298 666 F C 2.438 178.163 175.800 -0.127 0.000 1.112 666 F CA 1.868 59.822 58.000 -0.077 0.000 1.212 666 F CB -0.380 38.599 39.000 -0.036 0.000 0.975 666 F HN -0.069 nan 8.300 nan 0.000 0.476 667 M N -0.882 118.535 119.600 -0.306 0.000 2.200 667 M HA -0.147 4.376 4.480 0.072 0.000 0.265 667 M C 2.037 178.093 176.300 -0.407 0.000 1.066 667 M CA 1.119 56.163 55.300 -0.427 0.000 1.127 667 M CB -0.242 32.278 32.600 -0.133 0.000 1.379 667 M HN 0.067 nan 8.290 nan 0.000 0.420 668 V N -0.434 119.300 119.914 -0.299 0.000 2.358 668 V HA -0.169 3.994 4.120 0.072 0.000 0.246 668 V C 2.399 178.335 176.094 -0.262 0.000 1.047 668 V CA 2.165 64.321 62.300 -0.241 0.000 1.035 668 V CB -1.247 30.484 31.823 -0.154 0.000 0.658 668 V HN 0.623 nan 8.190 nan 0.000 0.452 669 G N -0.723 107.913 108.800 -0.273 0.000 2.448 669 G HA2 -0.245 3.758 3.960 0.072 0.000 0.218 669 G HA3 -0.245 3.758 3.960 0.072 0.000 0.218 669 G C 1.667 176.354 174.900 -0.355 0.000 1.135 669 G CA 0.556 45.501 45.100 -0.259 0.000 0.784 669 G HN 0.410 nan 8.290 nan 0.000 0.543 670 R N -0.330 119.819 120.500 -0.586 0.000 2.297 670 R HA 0.264 4.648 4.340 0.072 0.000 0.197 670 R C 1.786 177.616 176.300 -0.782 0.000 0.943 670 R CA 1.000 56.616 56.100 -0.806 0.000 1.038 670 R CB -0.031 29.425 30.300 -1.407 0.000 0.957 670 R HN 0.353 nan 8.270 nan 0.000 0.484 671 G N -1.056 107.420 108.800 -0.540 0.000 2.175 671 G HA2 -0.295 3.709 3.960 0.072 0.000 0.244 671 G HA3 -0.295 3.709 3.960 0.072 0.000 0.244 671 G C 0.352 175.171 174.900 -0.135 0.000 0.982 671 G CA 0.351 45.280 45.100 -0.284 0.000 0.641 671 G HN 0.309 nan 8.290 nan 0.000 0.527 672 Y N -0.759 119.424 120.300 -0.194 0.000 2.439 672 Y HA 0.469 5.061 4.550 0.071 0.000 0.292 672 Y C 1.533 177.351 175.900 -0.137 0.000 1.130 672 Y CA 0.466 58.471 58.100 -0.159 0.000 1.254 672 Y CB -0.144 38.200 38.460 -0.193 0.000 1.000 672 Y HN 0.409 nan 8.280 nan 0.000 0.554 673 L N 0.129 121.329 121.223 -0.037 0.000 2.362 673 L HA 0.671 5.054 4.340 0.072 0.000 0.271 673 L C -0.324 176.507 176.870 -0.064 0.000 1.002 673 L CA -0.818 53.960 54.840 -0.104 0.000 0.818 673 L CB 1.850 43.741 42.059 -0.281 0.000 1.298 673 L HN -0.023 nan 8.230 nan 0.000 0.420 674 S N 3.002 118.718 115.700 0.028 0.000 2.537 674 S HA 0.768 5.281 4.470 0.072 0.000 0.271 674 S C -3.029 171.678 174.600 0.179 0.000 1.148 674 S CA -1.203 57.072 58.200 0.125 0.000 0.868 674 S CB 1.161 64.404 63.200 0.071 0.000 1.115 674 S HN 0.481 nan 8.310 nan 0.000 0.461 675 P HA 0.119 nan 4.420 nan 0.000 0.264 675 P C -0.788 176.477 177.300 -0.060 0.000 1.179 675 P CA 0.275 63.222 63.100 -0.255 0.000 0.763 675 P CB 0.170 31.431 31.700 -0.732 0.000 0.806 676 D N 2.874 123.292 120.400 0.030 0.000 2.383 676 D HA 0.015 4.698 4.640 0.072 0.000 0.245 676 D C 1.022 177.453 176.300 0.219 0.000 1.263 676 D CA 0.193 54.270 54.000 0.128 0.000 0.936 676 D CB -0.079 40.801 40.800 0.133 0.000 1.053 676 D HN 0.271 nan 8.370 nan 0.000 0.507 677 L N 2.490 123.805 121.223 0.153 0.000 2.456 677 L HA -0.119 4.264 4.340 0.072 0.000 0.224 677 L C 2.095 179.017 176.870 0.086 0.000 1.148 677 L CA 0.744 55.676 54.840 0.153 0.000 0.825 677 L CB -0.346 41.767 42.059 0.089 0.000 0.937 677 L HN 0.376 nan 8.230 nan 0.000 0.450 678 S N -1.139 114.603 115.700 0.069 0.000 2.607 678 S HA -0.053 4.460 4.470 0.072 0.000 0.224 678 S C 1.444 176.052 174.600 0.013 0.000 0.969 678 S CA 0.154 58.374 58.200 0.033 0.000 0.927 678 S CB -0.134 63.085 63.200 0.031 0.000 0.772 678 S HN 0.412 nan 8.310 nan 0.000 0.533 679 K N 1.613 122.020 120.400 0.011 0.000 2.404 679 K HA 0.186 4.549 4.320 0.072 0.000 0.194 679 K C 0.363 176.897 176.600 -0.111 0.000 1.023 679 K CA 0.104 56.365 56.287 -0.044 0.000 1.094 679 K CB 0.413 32.888 32.500 -0.043 0.000 0.841 679 K HN 0.519 nan 8.250 nan 0.000 0.523 680 V N 0.389 120.245 119.914 -0.097 0.000 2.585 680 V HA 0.134 4.298 4.120 0.072 0.000 0.296 680 V C 0.184 176.233 176.094 -0.075 0.000 1.035 680 V CA -0.959 61.273 62.300 -0.113 0.000 1.084 680 V CB 0.199 31.976 31.823 -0.076 0.000 0.953 680 V HN 0.153 nan 8.190 nan 0.000 0.483 681 R N 3.718 124.170 120.500 -0.080 0.000 2.758 681 R HA 0.057 4.440 4.340 0.072 0.000 0.263 681 R C 1.837 178.114 176.300 -0.038 0.000 1.010 681 R CA 0.581 56.648 56.100 -0.055 0.000 1.114 681 R CB 0.239 30.508 30.300 -0.051 0.000 0.985 681 R HN 1.070 nan 8.270 nan 0.000 0.439 682 S N 1.510 117.193 115.700 -0.028 0.000 2.368 682 S HA -0.193 4.320 4.470 0.072 0.000 0.225 682 S C 1.411 176.000 174.600 -0.017 0.000 1.030 682 S CA 1.294 59.482 58.200 -0.020 0.000 0.999 682 S CB -0.329 62.862 63.200 -0.016 0.000 0.844 682 S HN 0.826 nan 8.310 nan 0.000 0.459 683 N N 1.332 120.021 118.700 -0.018 0.000 2.571 683 N HA -0.039 4.744 4.740 0.072 0.000 0.189 683 N C 0.321 175.822 175.510 -0.014 0.000 1.154 683 N CA 0.335 53.377 53.050 -0.013 0.000 0.907 683 N CB -1.315 37.165 38.487 -0.011 0.000 0.977 683 N HN 0.518 nan 8.380 nan 0.000 0.449 684 C N 2.531 121.819 119.300 -0.020 0.000 2.482 684 C HA 0.383 4.886 4.460 0.072 0.000 0.378 684 C C -2.124 172.859 174.990 -0.013 0.000 1.284 684 C CA -1.750 57.256 59.018 -0.021 0.000 1.826 684 C CB -0.622 27.099 27.740 -0.033 0.000 2.473 684 C HN 0.301 nan 8.230 nan 0.000 0.562 685 P HA 0.122 nan 4.420 nan 0.000 0.265 685 P C 0.446 177.745 177.300 -0.001 0.000 1.193 685 P CA 0.168 63.266 63.100 -0.003 0.000 0.765 685 P CB 0.486 32.186 31.700 0.001 0.000 0.823 686 K N 2.523 122.923 120.400 0.001 0.000 2.074 686 K HA -0.219 4.144 4.320 0.072 0.000 0.209 686 K C 1.889 178.493 176.600 0.007 0.000 1.048 686 K CA 1.898 58.187 56.287 0.004 0.000 0.926 686 K CB -0.776 31.727 32.500 0.004 0.000 0.713 686 K HN 0.469 nan 8.250 nan 0.000 0.444 687 A N 1.469 124.294 122.820 0.009 0.000 1.978 687 A HA -0.214 4.149 4.320 0.072 0.000 0.220 687 A C 2.159 179.753 177.584 0.016 0.000 1.170 687 A CA 1.778 53.823 52.037 0.013 0.000 0.636 687 A CB -0.415 18.593 19.000 0.015 0.000 0.810 687 A HN 0.310 nan 8.150 nan 0.000 0.448 688 M N -0.311 119.297 119.600 0.012 0.000 2.098 688 M HA 0.003 4.526 4.480 0.072 0.000 0.262 688 M C 1.930 178.234 176.300 0.007 0.000 1.072 688 M CA 2.169 57.476 55.300 0.011 0.000 1.133 688 M CB -0.460 32.141 32.600 0.001 0.000 1.344 688 M HN 0.339 nan 8.290 nan 0.000 0.414 689 K N -0.452 119.950 120.400 0.002 0.000 2.044 689 K HA -0.258 4.105 4.320 0.072 0.000 0.210 689 K C 2.330 178.938 176.600 0.012 0.000 1.049 689 K CA 2.028 58.317 56.287 0.004 0.000 0.927 689 K CB -0.291 32.211 32.500 0.004 0.000 0.713 689 K HN 0.392 nan 8.250 nan 0.000 0.443 690 R N 0.608 121.117 120.500 0.014 0.000 2.091 690 R HA -0.183 4.201 4.340 0.072 0.000 0.238 690 R C 2.364 178.677 176.300 0.021 0.000 1.136 690 R CA 1.659 57.769 56.100 0.017 0.000 0.959 690 R CB -0.377 29.933 30.300 0.016 0.000 0.856 690 R HN 0.252 nan 8.270 nan 0.000 0.437 691 L N 0.793 122.031 121.223 0.025 0.000 2.056 691 L HA -0.111 4.272 4.340 0.072 0.000 0.207 691 L C 2.428 179.319 176.870 0.035 0.000 1.078 691 L CA 2.047 56.907 54.840 0.035 0.000 0.749 691 L CB -0.455 41.634 42.059 0.050 0.000 0.901 691 L HN 0.372 nan 8.230 nan 0.000 0.433 692 M N -0.749 118.863 119.600 0.020 0.000 2.108 692 M HA -0.219 4.304 4.480 0.072 0.000 0.261 692 M C 2.112 178.414 176.300 0.003 0.000 1.066 692 M CA 2.198 57.498 55.300 -0.000 0.000 1.107 692 M CB -0.231 32.364 32.600 -0.009 0.000 1.356 692 M HN 0.363 nan 8.290 nan 0.000 0.406 693 A N 0.150 122.979 122.820 0.015 0.000 1.930 693 A HA -0.178 4.185 4.320 0.072 0.000 0.217 693 A C 1.785 179.387 177.584 0.029 0.000 1.175 693 A CA 1.935 53.985 52.037 0.021 0.000 0.627 693 A CB -0.750 18.265 19.000 0.024 0.000 0.815 693 A HN 0.720 nan 8.150 nan 0.000 0.443 694 E N -0.978 119.240 120.200 0.030 0.000 2.204 694 E HA -0.134 4.259 4.350 0.072 0.000 0.194 694 E C 1.835 178.463 176.600 0.046 0.000 0.989 694 E CA 1.089 57.510 56.400 0.034 0.000 0.824 694 E CB -0.326 29.390 29.700 0.026 0.000 0.756 694 E HN 0.677 nan 8.360 nan 0.000 0.477 695 C N 0.262 119.589 119.300 0.045 0.000 2.446 695 C HA 0.027 4.530 4.460 0.072 0.000 0.279 695 C C 1.978 177.025 174.990 0.094 0.000 1.366 695 C CA 0.322 59.378 59.018 0.064 0.000 1.763 695 C CB -0.487 27.297 27.740 0.073 0.000 1.929 695 C HN 0.375 nan 8.230 nan 0.000 0.509 696 L N 0.461 121.716 121.223 0.054 0.000 2.653 696 L HA 0.108 4.491 4.340 0.072 0.000 0.231 696 L C 0.527 177.543 176.870 0.243 0.000 1.153 696 L CA 0.164 55.059 54.840 0.092 0.000 0.933 696 L CB -0.382 41.628 42.059 -0.082 0.000 1.175 696 L HN 0.304 nan 8.230 nan 0.000 0.473 697 K N 1.016 121.514 120.400 0.163 0.000 2.484 697 K HA -0.045 4.319 4.320 0.072 0.000 0.280 697 K C 0.776 177.441 176.600 0.107 0.000 1.013 697 K CA 0.037 56.391 56.287 0.111 0.000 1.029 697 K CB 0.908 33.450 32.500 0.069 0.000 0.902 697 K HN 0.078 nan 8.250 nan 0.000 0.481 698 K N 2.052 122.487 120.400 0.057 0.000 2.113 698 K HA -0.167 4.196 4.320 0.072 0.000 0.208 698 K C 0.253 176.830 176.600 -0.038 0.000 1.047 698 K CA 1.445 57.726 56.287 -0.011 0.000 0.928 698 K CB 0.009 32.494 32.500 -0.026 0.000 0.716 698 K HN 0.332 nan 8.250 nan 0.000 0.446 699 K N 1.041 121.435 120.400 -0.012 0.000 2.285 699 K HA 0.110 4.473 4.320 0.072 0.000 0.286 699 K C 0.694 177.290 176.600 -0.006 0.000 1.072 699 K CA -0.224 56.051 56.287 -0.019 0.000 0.913 699 K CB 1.194 33.687 32.500 -0.012 0.000 1.067 699 K HN 0.034 nan 8.250 nan 0.000 0.479 700 R N 2.674 123.161 120.500 -0.022 0.000 2.115 700 R HA -0.221 4.162 4.340 0.072 0.000 0.239 700 R C 0.515 176.822 176.300 0.012 0.000 1.133 700 R CA 2.194 58.290 56.100 -0.007 0.000 0.935 700 R CB 0.027 30.310 30.300 -0.028 0.000 0.853 700 R HN 0.645 nan 8.270 nan 0.000 0.433 701 D N -0.125 120.277 120.400 0.002 0.000 2.392 701 D HA -0.107 4.577 4.640 0.072 0.000 0.228 701 D C 0.873 177.182 176.300 0.015 0.000 1.003 701 D CA 0.776 54.781 54.000 0.008 0.000 0.917 701 D CB 0.120 40.919 40.800 -0.001 0.000 0.890 701 D HN 0.516 nan 8.370 nan 0.000 0.532 702 E N -0.010 120.201 120.200 0.018 0.000 2.474 702 E HA 0.061 4.455 4.350 0.072 0.000 0.195 702 E C 0.135 176.752 176.600 0.029 0.000 1.039 702 E CA -0.162 56.251 56.400 0.020 0.000 0.881 702 E CB 0.522 30.233 29.700 0.019 0.000 0.970 702 E HN 0.088 nan 8.360 nan 0.000 0.486 703 R N 1.721 122.243 120.500 0.036 0.000 2.404 703 R HA 0.290 4.673 4.340 0.072 0.000 0.291 703 R C -2.271 174.040 176.300 0.018 0.000 1.025 703 R CA -1.812 54.312 56.100 0.039 0.000 0.991 703 R CB 0.751 31.092 30.300 0.068 0.000 1.053 703 R HN 0.057 nan 8.270 nan 0.000 0.479 704 P HA 0.110 nan 4.420 nan 0.000 0.274 704 P C -0.671 176.579 177.300 -0.084 0.000 1.246 704 P CA -0.163 62.916 63.100 -0.034 0.000 0.795 704 P CB 0.828 32.500 31.700 -0.046 0.000 1.006 705 L N -0.208 120.972 121.223 -0.072 0.000 2.335 705 L HA 0.352 4.735 4.340 0.072 0.000 0.268 705 L C 1.854 178.622 176.870 -0.170 0.000 1.016 705 L CA -0.782 54.002 54.840 -0.092 0.000 0.805 705 L CB 0.248 42.336 42.059 0.049 0.000 1.311 705 L HN 0.209 nan 8.230 nan 0.000 0.456 706 F N 0.407 120.315 119.950 -0.070 0.000 2.186 706 F HA -0.050 4.518 4.527 0.070 0.000 0.299 706 F C -0.602 175.126 175.800 -0.119 0.000 1.090 706 F CA 1.375 59.276 58.000 -0.166 0.000 1.307 706 F CB -1.540 37.278 39.000 -0.304 0.000 1.019 706 F HN 0.415 nan 8.300 nan 0.000 0.489 707 P HA -0.265 nan 4.420 nan 0.000 0.215 707 P C 1.581 178.894 177.300 0.021 0.000 1.163 707 P CA 1.877 64.999 63.100 0.036 0.000 0.894 707 P CB -0.170 31.546 31.700 0.026 0.000 0.791 708 Q N -0.698 119.105 119.800 0.005 0.000 2.124 708 Q HA -0.141 4.242 4.340 0.072 0.000 0.202 708 Q C 2.083 178.079 176.000 -0.007 0.000 0.977 708 Q CA 1.293 57.095 55.803 -0.002 0.000 0.850 708 Q CB -0.467 28.266 28.738 -0.009 0.000 0.901 708 Q HN 0.195 nan 8.270 nan 0.000 0.429 709 I N 0.360 120.907 120.570 -0.038 0.000 2.163 709 I HA -0.269 3.944 4.170 0.072 0.000 0.240 709 I C 2.317 178.452 176.117 0.031 0.000 1.081 709 I CA 0.528 61.811 61.300 -0.028 0.000 1.353 709 I CB -0.327 37.578 38.000 -0.158 0.000 1.054 709 I HN 0.302 nan 8.210 nan 0.000 0.407 710 L N 1.433 122.680 121.223 0.040 0.000 2.043 710 L HA -0.213 4.170 4.340 0.072 0.000 0.212 710 L C 2.570 179.465 176.870 0.041 0.000 1.075 710 L CA 2.200 57.070 54.840 0.050 0.000 0.752 710 L CB -0.972 41.112 42.059 0.042 0.000 0.891 710 L HN 0.223 nan 8.230 nan 0.000 0.432 711 A N -1.584 121.255 122.820 0.032 0.000 1.865 711 A HA -0.234 4.130 4.320 0.072 0.000 0.217 711 A C 2.419 180.021 177.584 0.030 0.000 1.191 711 A CA 2.191 54.245 52.037 0.027 0.000 0.623 711 A CB -1.154 17.859 19.000 0.021 0.000 0.826 711 A HN 0.518 nan 8.150 nan 0.000 0.444 712 S N -0.316 115.403 115.700 0.032 0.000 2.383 712 S HA -0.135 4.378 4.470 0.072 0.000 0.229 712 S C 1.791 176.417 174.600 0.044 0.000 1.030 712 S CA 1.571 59.791 58.200 0.035 0.000 1.002 712 S CB -0.520 62.702 63.200 0.036 0.000 0.829 712 S HN 0.533 nan 8.310 nan 0.000 0.467 713 I N 1.150 121.755 120.570 0.059 0.000 2.233 713 I HA -0.152 4.061 4.170 0.072 0.000 0.243 713 I C 2.438 178.583 176.117 0.045 0.000 1.093 713 I CA 1.173 62.512 61.300 0.065 0.000 1.380 713 I CB -0.504 37.555 38.000 0.098 0.000 1.067 713 I HN 0.297 nan 8.210 nan 0.000 0.413 714 E N 0.802 121.026 120.200 0.040 0.000 2.085 714 E HA -0.268 4.125 4.350 0.072 0.000 0.194 714 E C 2.109 178.723 176.600 0.024 0.000 0.994 714 E CA 1.238 57.656 56.400 0.030 0.000 0.801 714 E CB -0.166 29.550 29.700 0.027 0.000 0.743 714 E HN 0.274 nan 8.360 nan 0.000 0.453 715 L N 1.101 122.338 121.223 0.024 0.000 2.046 715 L HA -0.134 4.249 4.340 0.072 0.000 0.208 715 L C 2.118 178.999 176.870 0.018 0.000 1.077 715 L CA 1.492 56.343 54.840 0.020 0.000 0.747 715 L CB -0.396 41.675 42.059 0.019 0.000 0.896 715 L HN 0.203 nan 8.230 nan 0.000 0.432 716 L N -2.234 119.002 121.223 0.021 0.000 2.395 716 L HA 0.316 4.700 4.340 0.072 0.000 0.218 716 L C 2.237 179.116 176.870 0.016 0.000 1.130 716 L CA 1.497 56.348 54.840 0.018 0.000 0.826 716 L CB -1.465 40.606 42.059 0.021 0.000 0.941 716 L HN 0.082 nan 8.230 nan 0.000 0.451 717 A N 0.511 123.342 122.820 0.018 0.000 1.929 717 A HA -0.033 4.330 4.320 0.072 0.000 0.216 717 A C 2.412 180.003 177.584 0.011 0.000 1.176 717 A CA 1.009 53.054 52.037 0.015 0.000 0.628 717 A CB -0.441 18.569 19.000 0.017 0.000 0.816 717 A HN 0.473 nan 8.150 nan 0.000 0.444 718 R N 0.526 121.033 120.500 0.012 0.000 2.285 718 R HA 0.005 4.389 4.340 0.072 0.000 0.213 718 R C 0.339 176.644 176.300 0.008 0.000 1.068 718 R CA 0.775 56.881 56.100 0.009 0.000 1.004 718 R CB -0.153 30.153 30.300 0.010 0.000 0.873 718 R HN 0.648 nan 8.270 nan 0.000 0.467 719 S N 0.000 115.705 115.700 0.008 0.000 2.498 719 S HA 0.000 4.513 4.470 0.072 0.000 0.327 719 S CA 0.000 58.204 58.200 0.007 0.000 1.107 719 S CB 0.000 63.204 63.200 0.007 0.000 0.593 719 S HN 0.000 nan 8.310 nan 0.000 0.517