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 3gab_1_C DATA FIRST_RESID 436 DATA SEQUENCE VPIMYPIGQM HGTYILAQNE NGLYIIDQHA AQERIKYEYF REKVGEVEPE DATA SEQUENCE VQEMIVPLTF HYSTNEALII EQHKQELESV GVFLESFGSN SYIVRCHPAW DATA SEQUENCE FPKGEEAELI EEIIQQVLDS KNIDIKKLRE EAAIMMSCKX XXXXXRHLRN DATA SEQUENCE DEIKALLDDL RSTSDPFTCP HGRPIIIHHS TYEMEKMFKR 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 436 V HA 0.000 nan 4.120 nan 0.000 0.244 436 V C 0.000 176.071 176.094 -0.038 0.000 1.182 436 V CA 0.000 62.326 62.300 0.044 0.000 1.235 436 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 437 P HA 0.452 nan 4.420 nan 0.000 0.271 437 P C -0.118 177.071 177.300 -0.185 0.000 1.216 437 P CA -0.131 62.921 63.100 -0.080 0.000 0.776 437 P CB 0.445 32.123 31.700 -0.037 0.000 0.881 438 I N 2.789 123.244 120.570 -0.190 0.000 2.683 438 I HA 0.012 4.183 4.170 0.000 0.000 0.286 438 I C 0.697 176.527 176.117 -0.478 0.000 1.175 438 I CA 0.630 61.732 61.300 -0.330 0.000 1.429 438 I CB 0.030 37.822 38.000 -0.347 0.000 1.371 438 I HN 0.185 nan 8.210 nan 0.000 0.569 439 M N 6.769 126.064 119.600 -0.509 0.000 2.364 439 M HA 0.395 4.875 4.480 0.000 0.000 0.334 439 M C -1.289 174.731 176.300 -0.466 0.000 1.107 439 M CA -0.548 54.488 55.300 -0.440 0.000 0.988 439 M CB 1.593 33.958 32.600 -0.393 0.000 1.673 439 M HN 0.264 nan 8.290 nan 0.000 0.441 440 Y N 1.966 122.266 120.300 0.000 0.000 2.342 440 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 440 Y C -2.177 173.742 175.900 0.032 0.000 1.067 440 Y CA -2.605 55.505 58.100 0.016 0.000 1.128 440 Y CB 0.485 38.963 38.460 0.029 0.000 1.200 440 Y HN 0.426 nan 8.280 nan 0.000 0.464 441 P HA 0.149 nan 4.420 nan 0.000 0.268 441 P C 0.156 177.525 177.300 0.116 0.000 1.204 441 P CA 0.381 63.546 63.100 0.108 0.000 0.768 441 P CB 0.960 32.707 31.700 0.079 0.000 0.842 442 I N 0.928 121.560 120.570 0.103 0.000 3.339 442 I HA 0.294 4.464 4.170 0.000 0.000 0.285 442 I C 1.217 177.377 176.117 0.071 0.000 1.201 442 I CA 0.780 62.133 61.300 0.087 0.000 1.434 442 I CB 0.085 38.139 38.000 0.090 0.000 1.152 442 I HN 0.576 nan 8.210 nan 0.000 0.443 443 G N 0.574 109.417 108.800 0.071 0.000 2.352 443 G HA2 0.305 4.265 3.960 0.000 0.000 0.283 443 G HA3 0.305 4.265 3.960 0.000 0.000 0.283 443 G C -1.855 173.083 174.900 0.064 0.000 1.308 443 G CA -0.462 44.678 45.100 0.065 0.000 0.892 443 G HN 0.165 nan 8.290 nan 0.000 0.504 444 Q N -1.621 118.217 119.800 0.064 0.000 2.605 444 Q HA 0.866 5.206 4.340 0.000 0.000 0.296 444 Q C -0.470 175.564 176.000 0.058 0.000 1.056 444 Q CA -0.905 54.929 55.803 0.052 0.000 0.778 444 Q CB 1.898 30.650 28.738 0.023 0.000 1.497 444 Q HN 1.601 nan 8.270 nan 0.000 0.443 445 M N -0.731 118.892 119.600 0.038 0.000 2.277 445 M HA 0.550 5.031 4.480 0.000 0.000 0.282 445 M C -1.155 175.190 176.300 0.075 0.000 1.074 445 M CA -0.470 54.866 55.300 0.060 0.000 0.954 445 M CB 1.806 34.369 32.600 -0.062 0.000 1.672 445 M HN 0.881 nan 8.290 nan 0.000 0.471 446 H N 0.698 119.723 119.070 -0.074 0.000 3.080 446 H HA -0.166 4.390 4.556 0.000 0.000 0.254 446 H C 1.113 176.192 175.328 -0.415 0.000 1.179 446 H CA 0.722 56.707 56.048 -0.104 0.000 1.144 446 H CB -1.472 28.309 29.762 0.032 0.000 1.261 446 H HN 1.483 nan 8.280 nan 0.000 0.333 447 G N 0.140 108.513 108.800 -0.710 0.000 2.269 447 G HA2 -0.419 3.541 3.960 0.000 0.000 0.277 447 G HA3 -0.419 3.541 3.960 0.000 0.000 0.277 447 G C 1.012 175.769 174.900 -0.239 0.000 1.008 447 G CA 1.990 46.766 45.100 -0.539 0.000 0.774 447 G HN 0.864 nan 8.290 nan 0.000 0.511 448 T N -4.778 109.633 114.554 -0.238 0.000 2.989 448 T HA 0.448 4.798 4.350 0.000 0.000 0.250 448 T C 0.537 174.923 174.700 -0.524 0.000 0.981 448 T CA 0.441 62.304 62.100 -0.395 0.000 0.980 448 T CB 0.614 69.151 68.868 -0.552 0.000 1.133 448 T HN 0.345 nan 8.240 nan 0.000 0.489 449 Y N 0.711 120.985 120.300 -0.044 0.000 2.409 449 Y HA 0.721 5.271 4.550 0.000 0.000 0.343 449 Y C -0.233 175.651 175.900 -0.027 0.000 0.973 449 Y CA -1.922 56.159 58.100 -0.032 0.000 1.064 449 Y CB 1.440 39.868 38.460 -0.054 0.000 1.207 449 Y HN 0.108 nan 8.280 nan 0.000 0.452 450 I N 4.396 125.061 120.570 0.158 0.000 2.441 450 I HA 0.386 4.556 4.170 0.000 0.000 0.295 450 I C -0.909 175.277 176.117 0.115 0.000 0.994 450 I CA -0.792 60.568 61.300 0.100 0.000 1.144 450 I CB 1.536 39.572 38.000 0.060 0.000 1.314 450 I HN 0.376 nan 8.210 nan 0.000 0.445 451 L N 6.014 127.297 121.223 0.099 0.000 2.313 451 L HA 0.807 5.147 4.340 0.000 0.000 0.283 451 L C -0.113 176.833 176.870 0.126 0.000 1.013 451 L CA -0.372 54.535 54.840 0.111 0.000 0.816 451 L CB 1.531 43.641 42.059 0.084 0.000 1.236 451 L HN 0.680 nan 8.230 nan 0.000 0.419 452 A N 3.515 126.442 122.820 0.179 0.000 2.532 452 A HA 0.921 5.242 4.320 0.000 0.000 0.290 452 A C -1.461 176.314 177.584 0.318 0.000 1.143 452 A CA -0.513 51.641 52.037 0.195 0.000 0.728 452 A CB 2.343 21.411 19.000 0.113 0.000 1.317 452 A HN 0.667 nan 8.150 nan 0.000 0.414 453 Q N -0.250 119.743 119.800 0.321 0.000 2.522 453 Q HA 0.702 5.042 4.340 0.000 0.000 0.285 453 Q C -1.007 175.233 176.000 0.400 0.000 0.982 453 Q CA -0.570 55.473 55.803 0.401 0.000 0.805 453 Q CB 1.252 30.147 28.738 0.262 0.000 1.457 453 Q HN 1.000 nan 8.270 nan 0.000 0.394 454 N N -1.357 117.597 118.700 0.424 0.000 3.364 454 N HA 0.212 4.952 4.740 0.000 0.000 0.294 454 N C 0.066 175.745 175.510 0.281 0.000 1.562 454 N CA -0.358 52.908 53.050 0.360 0.000 0.862 454 N CB 0.047 38.705 38.487 0.285 0.000 1.691 454 N HN 0.672 nan 8.380 nan 0.000 0.572 455 E N -0.225 120.110 120.200 0.225 0.000 2.219 455 E HA -0.231 4.120 4.350 0.000 0.000 0.198 455 E C 0.160 176.867 176.600 0.180 0.000 0.998 455 E CA 1.364 57.865 56.400 0.168 0.000 0.818 455 E CB -0.574 29.205 29.700 0.132 0.000 0.741 455 E HN 0.520 nan 8.360 nan 0.000 0.477 456 N N 1.152 119.991 118.700 0.232 0.000 2.331 456 N HA 0.020 4.760 4.740 0.000 0.000 0.180 456 N C 1.194 176.880 175.510 0.294 0.000 1.019 456 N CA 1.299 54.503 53.050 0.258 0.000 0.881 456 N CB 0.554 39.191 38.487 0.249 0.000 0.972 456 N HN 0.462 nan 8.380 nan 0.000 0.435 457 G N -0.236 108.718 108.800 0.256 0.000 2.225 457 G HA2 -0.055 3.906 3.960 0.000 0.000 0.203 457 G HA3 -0.055 3.906 3.960 0.000 0.000 0.203 457 G C -1.670 173.274 174.900 0.074 0.000 1.335 457 G CA -0.476 44.702 45.100 0.130 0.000 1.183 457 G HN 0.209 nan 8.290 nan 0.000 0.488 458 L N 0.563 121.748 121.223 -0.062 0.000 2.334 458 L HA 0.853 5.193 4.340 0.000 0.000 0.277 458 L C -1.120 175.667 176.870 -0.139 0.000 1.075 458 L CA -1.191 53.647 54.840 -0.003 0.000 0.804 458 L CB 0.928 43.005 42.059 0.030 0.000 1.174 458 L HN 0.548 nan 8.230 nan 0.000 0.438 459 Y N 5.070 125.496 120.300 0.209 0.000 2.361 459 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 459 Y C -0.353 175.627 175.900 0.132 0.000 0.965 459 Y CA -0.596 57.620 58.100 0.194 0.000 1.091 459 Y CB 1.560 40.104 38.460 0.140 0.000 1.182 459 Y HN 0.379 nan 8.280 nan 0.000 0.450 460 I N 5.534 126.255 120.570 0.251 0.000 2.330 460 I HA 0.423 4.593 4.170 0.000 0.000 0.289 460 I C -0.661 175.566 176.117 0.184 0.000 1.001 460 I CA -0.445 60.959 61.300 0.173 0.000 1.193 460 I CB 0.989 39.051 38.000 0.104 0.000 1.345 460 I HN 0.470 nan 8.210 nan 0.000 0.461 461 I N 4.976 125.654 120.570 0.181 0.000 2.406 461 I HA 0.197 4.367 4.170 0.000 0.000 0.290 461 I C -0.135 176.091 176.117 0.183 0.000 0.999 461 I CA -0.661 60.728 61.300 0.149 0.000 1.124 461 I CB 1.904 39.952 38.000 0.080 0.000 1.289 461 I HN 0.514 nan 8.210 nan 0.000 0.441 462 D N 6.221 126.719 120.400 0.164 0.000 2.342 462 D HA -0.014 4.626 4.640 0.000 0.000 0.260 462 D C 0.936 177.260 176.300 0.040 0.000 1.278 462 D CA 0.455 54.523 54.000 0.114 0.000 0.910 462 D CB 1.080 41.950 40.800 0.117 0.000 1.079 462 D HN 0.575 nan 8.370 nan 0.000 0.496 463 Q N 2.873 122.668 119.800 -0.007 0.000 2.077 463 Q HA -0.301 4.040 4.340 0.000 0.000 0.206 463 Q C 1.322 177.331 176.000 0.014 0.000 0.989 463 Q CA 1.675 57.472 55.803 -0.009 0.000 0.853 463 Q CB -0.015 28.699 28.738 -0.040 0.000 0.907 463 Q HN 0.705 nan 8.270 nan 0.000 0.418 464 H N -0.774 118.257 119.070 -0.065 0.000 2.299 464 H HA -0.024 4.533 4.556 0.000 0.000 0.302 464 H C 1.727 177.050 175.328 -0.008 0.000 1.078 464 H CA 1.953 57.978 56.048 -0.038 0.000 1.323 464 H CB -0.265 29.465 29.762 -0.055 0.000 1.381 464 H HN 0.326 nan 8.280 nan 0.000 0.498 465 A N 0.553 123.411 122.820 0.064 0.000 2.024 465 A HA -0.116 4.205 4.320 0.000 0.000 0.220 465 A C 2.469 180.041 177.584 -0.021 0.000 1.164 465 A CA 1.666 53.719 52.037 0.028 0.000 0.643 465 A CB -1.144 17.901 19.000 0.076 0.000 0.806 465 A HN 0.634 nan 8.150 nan 0.000 0.451 466 A N -0.881 121.922 122.820 -0.028 0.000 1.874 466 A HA -0.105 4.215 4.320 0.000 0.000 0.214 466 A C 2.095 179.643 177.584 -0.059 0.000 1.189 466 A CA 1.430 53.442 52.037 -0.042 0.000 0.615 466 A CB -0.477 18.501 19.000 -0.037 0.000 0.830 466 A HN 0.582 nan 8.150 nan 0.000 0.443 467 Q N -0.232 119.517 119.800 -0.086 0.000 2.084 467 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 467 Q C 2.010 177.960 176.000 -0.083 0.000 0.978 467 Q CA 1.724 57.472 55.803 -0.092 0.000 0.844 467 Q CB -0.176 28.496 28.738 -0.110 0.000 0.898 467 Q HN 0.745 nan 8.270 nan 0.000 0.426 468 E N 0.325 120.440 120.200 -0.141 0.000 2.023 468 E HA -0.248 4.102 4.350 0.000 0.000 0.196 468 E C 2.024 178.652 176.600 0.047 0.000 1.003 468 E CA 1.163 57.530 56.400 -0.055 0.000 0.809 468 E CB -0.119 29.530 29.700 -0.085 0.000 0.755 468 E HN 0.080 nan 8.360 nan 0.000 0.449 469 R N 1.480 121.991 120.500 0.017 0.000 2.117 469 R HA -0.150 4.191 4.340 0.000 0.000 0.243 469 R C 1.917 178.275 176.300 0.097 0.000 1.143 469 R CA 1.379 57.507 56.100 0.047 0.000 0.968 469 R CB -0.615 29.685 30.300 -0.001 0.000 0.863 469 R HN 0.233 nan 8.270 nan 0.000 0.444 470 I N 0.247 120.841 120.570 0.039 0.000 2.353 470 I HA -0.215 3.955 4.170 0.000 0.000 0.248 470 I C 2.058 178.196 176.117 0.035 0.000 1.119 470 I CA 1.314 62.623 61.300 0.017 0.000 1.417 470 I CB -0.234 37.746 38.000 -0.034 0.000 1.078 470 I HN 0.190 nan 8.210 nan 0.000 0.421 471 K N 0.169 120.610 120.400 0.069 0.000 2.025 471 K HA -0.215 4.105 4.320 0.000 0.000 0.207 471 K C 2.211 178.954 176.600 0.239 0.000 1.049 471 K CA 1.503 57.857 56.287 0.111 0.000 0.933 471 K CB -0.594 32.048 32.500 0.237 0.000 0.714 471 K HN 0.224 nan 8.250 nan 0.000 0.438 472 Y N 2.986 123.384 120.300 0.163 0.000 2.069 472 Y HA -0.306 4.244 4.550 0.000 0.000 0.278 472 Y C 2.180 178.131 175.900 0.086 0.000 1.175 472 Y CA 1.774 59.965 58.100 0.150 0.000 1.134 472 Y CB -0.117 38.374 38.460 0.052 0.000 0.965 472 Y HN 0.071 nan 8.280 nan 0.000 0.498 473 E N -0.702 119.546 120.200 0.080 0.000 2.118 473 E HA -0.285 4.066 4.350 0.000 0.000 0.195 473 E C 2.024 178.535 176.600 -0.148 0.000 0.992 473 E CA 1.753 58.120 56.400 -0.056 0.000 0.804 473 E CB -0.897 28.829 29.700 0.043 0.000 0.741 473 E HN 0.734 nan 8.360 nan 0.000 0.458 474 Y N 0.425 120.567 120.300 -0.262 0.000 2.133 474 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 474 Y C 2.079 177.695 175.900 -0.473 0.000 1.134 474 Y CA 1.544 59.407 58.100 -0.396 0.000 1.133 474 Y CB -0.500 37.647 38.460 -0.521 0.000 0.987 474 Y HN -0.115 nan 8.280 nan 0.000 0.502 475 F N 0.375 120.153 119.950 -0.286 0.000 2.206 475 F HA -0.046 4.481 4.527 0.000 0.000 0.298 475 F C 2.697 178.196 175.800 -0.501 0.000 1.090 475 F CA 1.635 59.379 58.000 -0.427 0.000 1.323 475 F CB -0.893 38.030 39.000 -0.128 0.000 1.028 475 F HN -0.041 nan 8.300 nan 0.000 0.492 476 R N 0.786 121.069 120.500 -0.361 0.000 2.117 476 R HA -0.232 4.108 4.340 0.000 0.000 0.243 476 R C 2.221 178.320 176.300 -0.335 0.000 1.143 476 R CA 2.026 57.867 56.100 -0.431 0.000 0.968 476 R CB -0.441 29.440 30.300 -0.698 0.000 0.863 476 R HN 0.432 nan 8.270 nan 0.000 0.444 477 E N 0.053 120.028 120.200 -0.375 0.000 2.072 477 E HA -0.175 4.176 4.350 0.000 0.000 0.190 477 E C 1.455 177.791 176.600 -0.440 0.000 0.982 477 E CA 0.835 57.029 56.400 -0.343 0.000 0.803 477 E CB 0.166 29.675 29.700 -0.319 0.000 0.755 477 E HN 0.183 nan 8.360 nan 0.000 0.453 478 K N 0.561 120.531 120.400 -0.718 0.000 2.009 478 K HA -0.120 4.200 4.320 0.000 0.000 0.210 478 K C 2.270 178.435 176.600 -0.725 0.000 1.049 478 K CA 1.046 56.692 56.287 -1.068 0.000 0.929 478 K CB -0.794 30.488 32.500 -2.029 0.000 0.714 478 K HN 0.118 nan 8.250 nan 0.000 0.440 479 V N 0.957 120.571 119.914 -0.499 0.000 2.392 479 V HA -0.205 3.915 4.120 0.000 0.000 0.249 479 V C 2.348 178.421 176.094 -0.035 0.000 1.059 479 V CA 2.208 64.469 62.300 -0.063 0.000 1.051 479 V CB -1.005 30.817 31.823 -0.002 0.000 0.658 479 V HN 0.470 nan 8.190 nan 0.000 0.455 480 G N -0.742 107.987 108.800 -0.120 0.000 2.679 480 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 480 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 480 G C 0.535 175.405 174.900 -0.051 0.000 1.137 480 G CA -0.130 44.925 45.100 -0.075 0.000 0.787 480 G HN 0.552 nan 8.290 nan 0.000 0.534 481 E N 0.088 120.252 120.200 -0.060 0.000 2.384 481 E HA 0.181 4.531 4.350 0.000 0.000 0.266 481 E C 1.193 177.822 176.600 0.048 0.000 1.012 481 E CA -0.570 55.820 56.400 -0.016 0.000 0.901 481 E CB 1.829 31.517 29.700 -0.021 0.000 0.967 481 E HN 0.005 nan 8.360 nan 0.000 0.435 482 V N 2.873 122.810 119.914 0.037 0.000 2.270 482 V HA -0.199 3.922 4.120 0.000 0.000 0.245 482 V C 0.619 176.757 176.094 0.073 0.000 1.043 482 V CA 1.538 63.868 62.300 0.049 0.000 1.014 482 V CB -0.329 31.512 31.823 0.029 0.000 0.645 482 V HN 0.637 nan 8.190 nan 0.000 0.447 483 E N 0.756 120.998 120.200 0.070 0.000 2.346 483 E HA 0.366 4.716 4.350 0.000 0.000 0.239 483 E C -2.522 174.143 176.600 0.108 0.000 0.943 483 E CA -1.527 54.919 56.400 0.076 0.000 0.751 483 E CB 1.378 31.103 29.700 0.042 0.000 1.241 483 E HN 0.445 nan 8.360 nan 0.000 0.423 484 P HA 0.039 nan 4.420 nan 0.000 0.276 484 P C -0.444 176.958 177.300 0.169 0.000 1.244 484 P CA -0.520 62.752 63.100 0.287 0.000 0.801 484 P CB 0.653 32.636 31.700 0.472 0.000 1.006 485 E N 1.138 121.452 120.200 0.191 0.000 2.328 485 E HA 0.175 4.525 4.350 0.000 0.000 0.265 485 E C -1.049 175.517 176.600 -0.056 0.000 1.057 485 E CA -0.344 56.094 56.400 0.064 0.000 0.916 485 E CB 0.213 29.973 29.700 0.100 0.000 0.993 485 E HN 0.071 nan 8.360 nan 0.000 0.446 486 V N 6.061 125.908 119.914 -0.111 0.000 2.394 486 V HA 0.159 4.279 4.120 0.000 0.000 0.282 486 V C 0.155 176.120 176.094 -0.215 0.000 1.031 486 V CA -0.378 61.797 62.300 -0.208 0.000 0.881 486 V CB 1.221 32.865 31.823 -0.298 0.000 0.982 486 V HN 0.789 nan 8.190 nan 0.000 0.451 487 Q N 3.456 123.082 119.800 -0.291 0.000 2.306 487 Q HA 0.624 4.964 4.340 0.000 0.000 0.269 487 Q C -0.410 175.393 176.000 -0.329 0.000 1.053 487 Q CA -0.824 54.813 55.803 -0.277 0.000 0.879 487 Q CB 2.084 30.658 28.738 -0.274 0.000 1.344 487 Q HN 0.695 nan 8.270 nan 0.000 0.464 488 E N 1.601 121.660 120.200 -0.234 0.000 2.259 488 E HA 0.191 4.542 4.350 0.000 0.000 0.281 488 E C -0.641 175.846 176.600 -0.188 0.000 1.027 488 E CA -0.452 55.837 56.400 -0.186 0.000 0.838 488 E CB 0.865 30.498 29.700 -0.111 0.000 1.066 488 E HN 0.582 nan 8.360 nan 0.000 0.401 489 M N 5.567 125.085 119.600 -0.138 0.000 2.268 489 M HA 0.037 4.517 4.480 0.000 0.000 0.349 489 M C 1.068 177.368 176.300 0.001 0.000 1.485 489 M CA 0.181 55.473 55.300 -0.014 0.000 1.094 489 M CB 0.508 33.161 32.600 0.088 0.000 1.843 489 M HN 0.709 nan 8.290 nan 0.000 0.460 490 I N 2.710 123.295 120.570 0.025 0.000 2.208 490 I HA -0.176 3.995 4.170 0.000 0.000 0.245 490 I C 0.565 176.686 176.117 0.008 0.000 1.097 490 I CA 0.945 62.253 61.300 0.014 0.000 1.363 490 I CB -0.250 37.766 38.000 0.027 0.000 1.051 490 I HN 0.384 nan 8.210 nan 0.000 0.413 491 V N 2.102 122.027 119.914 0.018 0.000 2.357 491 V HA 0.314 4.434 4.120 0.000 0.000 0.281 491 V C -2.316 173.771 176.094 -0.012 0.000 1.015 491 V CA -1.462 60.836 62.300 -0.005 0.000 0.827 491 V CB 0.939 32.758 31.823 -0.006 0.000 1.018 491 V HN -0.009 nan 8.190 nan 0.000 0.432 492 P HA 0.341 nan 4.420 nan 0.000 0.270 492 P C -0.713 176.518 177.300 -0.115 0.000 1.223 492 P CA -0.110 62.957 63.100 -0.055 0.000 0.785 492 P CB 0.747 32.396 31.700 -0.085 0.000 0.923 493 L N 0.709 121.848 121.223 -0.141 0.000 2.333 493 L HA 0.674 5.014 4.340 0.000 0.000 0.269 493 L C 0.353 176.968 176.870 -0.424 0.000 1.010 493 L CA -0.615 54.036 54.840 -0.316 0.000 0.818 493 L CB 2.056 43.918 42.059 -0.329 0.000 1.306 493 L HN 0.390 nan 8.230 nan 0.000 0.430 494 T N -1.394 112.789 114.554 -0.619 0.000 2.879 494 T HA 0.696 5.047 4.350 0.000 0.000 0.290 494 T C -0.897 173.337 174.700 -0.776 0.000 0.993 494 T CA -0.498 61.266 62.100 -0.561 0.000 0.975 494 T CB 0.946 69.537 68.868 -0.461 0.000 0.981 494 T HN 0.163 nan 8.240 nan 0.000 0.439 495 F N 1.753 121.518 119.950 -0.309 0.000 2.508 495 F HA 0.533 5.061 4.527 0.000 0.000 0.325 495 F C 0.671 176.084 175.800 -0.645 0.000 1.090 495 F CA -0.926 56.809 58.000 -0.442 0.000 0.945 495 F CB 1.875 40.688 39.000 -0.312 0.000 1.156 495 F HN 0.586 nan 8.300 nan 0.000 0.463 496 H N 2.392 121.330 119.070 -0.220 0.000 2.489 496 H HA 0.435 4.991 4.556 0.000 0.000 0.343 496 H C -1.345 173.788 175.328 -0.325 0.000 1.086 496 H CA -0.627 55.335 56.048 -0.145 0.000 1.198 496 H CB 1.729 31.468 29.762 -0.038 0.000 1.490 496 H HN 0.551 nan 8.280 nan 0.000 0.504 497 Y N -0.074 120.400 120.300 0.289 0.000 2.605 497 Y HA 0.200 4.750 4.550 0.000 0.000 0.343 497 Y C 0.772 176.767 175.900 0.159 0.000 1.036 497 Y CA -0.903 57.317 58.100 0.200 0.000 1.065 497 Y CB 1.527 40.103 38.460 0.194 0.000 1.288 497 Y HN 0.594 nan 8.280 nan 0.000 0.481 498 S N -1.111 114.768 115.700 0.300 0.000 2.634 498 S HA 0.119 4.589 4.470 0.000 0.000 0.261 498 S C 0.847 175.553 174.600 0.178 0.000 1.271 498 S CA -0.026 58.287 58.200 0.187 0.000 0.985 498 S CB 0.932 64.212 63.200 0.134 0.000 0.968 498 S HN 0.708 nan 8.310 nan 0.000 0.568 499 T N 1.566 116.195 114.554 0.124 0.000 2.746 499 T HA -0.115 4.235 4.350 0.000 0.000 0.267 499 T C 1.715 176.469 174.700 0.089 0.000 1.039 499 T CA 1.916 64.079 62.100 0.105 0.000 1.142 499 T CB -0.879 68.034 68.868 0.075 0.000 0.866 499 T HN 0.700 nan 8.240 nan 0.000 0.444 500 N N 0.608 119.353 118.700 0.075 0.000 2.069 500 N HA -0.137 4.603 4.740 0.000 0.000 0.191 500 N C 1.991 177.525 175.510 0.040 0.000 1.031 500 N CA 1.252 54.334 53.050 0.053 0.000 0.852 500 N CB -0.092 38.422 38.487 0.046 0.000 1.018 500 N HN 0.536 nan 8.380 nan 0.000 0.423 501 E N 0.831 121.062 120.200 0.052 0.000 2.051 501 E HA -0.136 4.214 4.350 0.000 0.000 0.192 501 E C 2.143 178.683 176.600 -0.100 0.000 0.991 501 E CA 0.971 57.357 56.400 -0.024 0.000 0.799 501 E CB -0.106 29.627 29.700 0.056 0.000 0.748 501 E HN 0.373 nan 8.360 nan 0.000 0.449 502 A N 1.270 124.115 122.820 0.042 0.000 1.940 502 A HA -0.173 4.147 4.320 0.000 0.000 0.219 502 A C 2.160 179.787 177.584 0.073 0.000 1.176 502 A CA 1.067 53.175 52.037 0.119 0.000 0.631 502 A CB -0.456 18.729 19.000 0.309 0.000 0.814 502 A HN 0.225 nan 8.150 nan 0.000 0.446 503 L N -0.214 121.044 121.223 0.059 0.000 2.141 503 L HA -0.017 4.323 4.340 0.000 0.000 0.209 503 L C 2.103 178.989 176.870 0.027 0.000 1.094 503 L CA 1.496 56.365 54.840 0.047 0.000 0.763 503 L CB -0.440 41.645 42.059 0.043 0.000 0.908 503 L HN 0.429 nan 8.230 nan 0.000 0.437 504 I N -1.014 119.564 120.570 0.014 0.000 2.252 504 I HA -0.291 3.880 4.170 0.000 0.000 0.245 504 I C 2.374 178.547 176.117 0.093 0.000 1.102 504 I CA 1.269 62.608 61.300 0.065 0.000 1.385 504 I CB -0.219 37.784 38.000 0.005 0.000 1.064 504 I HN 0.198 nan 8.210 nan 0.000 0.414 505 I N 0.516 121.032 120.570 -0.090 0.000 2.163 505 I HA -0.277 3.893 4.170 0.000 0.000 0.243 505 I C 2.548 178.620 176.117 -0.075 0.000 1.085 505 I CA 1.321 62.512 61.300 -0.182 0.000 1.347 505 I CB -0.395 37.316 38.000 -0.483 0.000 1.044 505 I HN 0.220 nan 8.210 nan 0.000 0.408 506 E N 0.321 120.509 120.200 -0.020 0.000 2.153 506 E HA -0.286 4.064 4.350 0.000 0.000 0.194 506 E C 2.006 178.600 176.600 -0.010 0.000 0.988 506 E CA 1.084 57.502 56.400 0.029 0.000 0.811 506 E CB -0.295 29.452 29.700 0.078 0.000 0.746 506 E HN 0.582 nan 8.360 nan 0.000 0.466 507 Q N -0.158 119.618 119.800 -0.042 0.000 2.378 507 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 507 Q C 0.377 176.172 176.000 -0.341 0.000 0.954 507 Q CA 0.840 56.538 55.803 -0.175 0.000 0.901 507 Q CB 0.121 28.730 28.738 -0.215 0.000 0.981 507 Q HN 0.366 nan 8.270 nan 0.000 0.483 508 H N -1.272 117.764 119.070 -0.056 0.000 2.567 508 H HA 0.161 4.717 4.556 0.000 0.000 0.267 508 H C 0.955 176.248 175.328 -0.059 0.000 1.148 508 H CA -0.190 55.822 56.048 -0.059 0.000 1.031 508 H CB 0.670 30.383 29.762 -0.082 0.000 1.691 508 H HN 0.100 nan 8.280 nan 0.000 0.588 509 K N 1.136 121.552 120.400 0.026 0.000 2.074 509 K HA -0.275 4.045 4.320 0.000 0.000 0.209 509 K C 2.004 178.627 176.600 0.038 0.000 1.048 509 K CA 1.785 58.086 56.287 0.023 0.000 0.926 509 K CB 0.221 32.742 32.500 0.035 0.000 0.713 509 K HN 0.396 nan 8.250 nan 0.000 0.444 510 Q N 0.254 120.074 119.800 0.034 0.000 2.046 510 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 510 Q C 1.629 177.656 176.000 0.044 0.000 0.975 510 Q CA 1.873 57.701 55.803 0.041 0.000 0.836 510 Q CB 0.087 28.840 28.738 0.026 0.000 0.896 510 Q HN 0.345 nan 8.270 nan 0.000 0.428 511 E N 0.647 120.876 120.200 0.049 0.000 2.077 511 E HA -0.170 4.180 4.350 0.000 0.000 0.193 511 E C 1.935 178.544 176.600 0.015 0.000 0.989 511 E CA 1.216 57.646 56.400 0.050 0.000 0.800 511 E CB -0.172 29.586 29.700 0.097 0.000 0.746 511 E HN 0.353 nan 8.360 nan 0.000 0.452 512 L N 0.616 121.837 121.223 -0.004 0.000 2.201 512 L HA -0.155 4.185 4.340 0.000 0.000 0.212 512 L C 2.115 178.917 176.870 -0.114 0.000 1.105 512 L CA 1.121 55.920 54.840 -0.069 0.000 0.775 512 L CB -0.229 41.773 42.059 -0.094 0.000 0.913 512 L HN 0.164 nan 8.230 nan 0.000 0.440 513 E N -0.470 119.704 120.200 -0.043 0.000 2.112 513 E HA -0.155 4.195 4.350 0.000 0.000 0.190 513 E C 2.298 178.910 176.600 0.021 0.000 0.979 513 E CA 1.248 57.640 56.400 -0.014 0.000 0.814 513 E CB 0.004 29.810 29.700 0.176 0.000 0.762 513 E HN 0.485 nan 8.360 nan 0.000 0.460 514 S N 0.825 116.554 115.700 0.048 0.000 2.442 514 S HA -0.108 4.362 4.470 0.000 0.000 0.236 514 S C 1.980 176.636 174.600 0.092 0.000 1.007 514 S CA 1.130 59.378 58.200 0.080 0.000 0.965 514 S CB -0.266 62.971 63.200 0.063 0.000 0.773 514 S HN 0.202 nan 8.310 nan 0.000 0.504 515 V N -2.770 117.170 119.914 0.042 0.000 3.376 515 V HA 0.737 4.857 4.120 0.000 0.000 0.313 515 V C 1.255 177.413 176.094 0.106 0.000 1.393 515 V CA 0.047 62.413 62.300 0.109 0.000 1.125 515 V CB -0.786 31.072 31.823 0.059 0.000 1.037 515 V HN 0.789 nan 8.190 nan 0.000 0.440 516 G N 0.010 108.698 108.800 -0.186 0.000 2.141 516 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 516 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 516 G C -0.029 174.270 174.900 -1.001 0.000 0.984 516 G CA -0.039 44.684 45.100 -0.629 0.000 0.660 516 G HN 0.846 nan 8.290 nan 0.000 0.525 517 V N 1.354 120.836 119.914 -0.720 0.000 2.348 517 V HA 0.606 4.726 4.120 0.000 0.000 0.270 517 V C -0.215 175.538 176.094 -0.568 0.000 1.037 517 V CA -0.320 61.682 62.300 -0.497 0.000 0.872 517 V CB 0.548 32.241 31.823 -0.218 0.000 1.002 517 V HN 0.234 nan 8.190 nan 0.000 0.464 518 F N 5.608 125.574 119.950 0.026 0.000 2.366 518 F HA 0.501 5.029 4.527 0.000 0.000 0.357 518 F C 0.078 175.915 175.800 0.061 0.000 1.107 518 F CA -0.732 57.283 58.000 0.025 0.000 1.208 518 F CB 0.507 39.506 39.000 -0.002 0.000 1.464 518 F HN 0.219 nan 8.300 nan 0.000 0.501 519 L N 2.976 124.306 121.223 0.180 0.000 2.290 519 L HA 0.374 4.714 4.340 0.000 0.000 0.284 519 L C 0.005 177.053 176.870 0.297 0.000 1.078 519 L CA -0.137 54.820 54.840 0.195 0.000 0.815 519 L CB 0.970 43.019 42.059 -0.017 0.000 1.162 519 L HN 0.469 nan 8.230 nan 0.000 0.435 520 E N 1.872 122.280 120.200 0.348 0.000 2.187 520 E HA 0.253 4.603 4.350 0.000 0.000 0.268 520 E C -0.530 176.273 176.600 0.339 0.000 0.896 520 E CA -0.649 55.934 56.400 0.305 0.000 0.766 520 E CB 1.752 31.568 29.700 0.192 0.000 1.142 520 E HN 0.633 nan 8.360 nan 0.000 0.408 521 S N 1.854 117.686 115.700 0.220 0.000 2.558 521 S HA 0.004 4.474 4.470 0.000 0.000 0.291 521 S C -0.167 174.487 174.600 0.091 0.000 1.306 521 S CA -0.132 58.029 58.200 -0.065 0.000 1.056 521 S CB 0.279 63.442 63.200 -0.062 0.000 0.836 521 S HN 0.569 nan 8.310 nan 0.000 0.504 522 F N 1.821 121.651 119.950 -0.200 0.000 2.599 522 F HA 0.515 5.042 4.527 0.000 0.000 0.367 522 F C 0.565 176.315 175.800 -0.082 0.000 1.517 522 F CA 0.836 58.783 58.000 -0.090 0.000 1.090 522 F CB 0.380 39.354 39.000 -0.044 0.000 1.758 522 F HN 1.372 nan 8.300 nan 0.000 0.550 523 G N 1.026 109.709 108.800 -0.195 0.000 2.655 523 G HA2 0.056 4.016 3.960 0.000 0.000 0.680 523 G HA3 0.056 4.016 3.960 0.000 0.000 0.680 523 G C -0.533 174.306 174.900 -0.102 0.000 1.302 523 G CA -0.591 44.415 45.100 -0.157 0.000 0.872 523 G HN 1.135 nan 8.290 nan 0.000 0.540 524 S N 0.321 115.990 115.700 -0.051 0.000 2.510 524 S HA 0.435 4.905 4.470 0.000 0.000 0.279 524 S C 0.982 175.604 174.600 0.037 0.000 1.284 524 S CA 0.708 58.899 58.200 -0.016 0.000 1.059 524 S CB 1.023 64.226 63.200 0.005 0.000 0.901 524 S HN 1.910 nan 8.310 nan 0.000 0.491 525 N N 0.469 119.204 118.700 0.057 0.000 2.753 525 N HA -0.160 4.580 4.740 0.000 0.000 0.251 525 N C -0.856 174.817 175.510 0.272 0.000 1.097 525 N CA 1.404 54.577 53.050 0.205 0.000 0.786 525 N CB -1.830 36.781 38.487 0.206 0.000 1.137 525 N HN 0.664 nan 8.380 nan 0.000 0.566 526 S N -0.742 115.005 115.700 0.079 0.000 2.548 526 S HA 0.783 5.254 4.470 0.000 0.000 0.286 526 S C -0.868 173.690 174.600 -0.069 0.000 1.098 526 S CA -0.582 57.704 58.200 0.142 0.000 0.930 526 S CB 1.992 65.329 63.200 0.228 0.000 1.070 526 S HN 0.219 nan 8.310 nan 0.000 0.480 527 Y N 0.851 121.287 120.300 0.226 0.000 2.609 527 Y HA 0.698 5.249 4.550 0.000 0.000 0.342 527 Y C -0.182 175.775 175.900 0.096 0.000 1.058 527 Y CA -1.217 57.024 58.100 0.236 0.000 1.055 527 Y CB 1.303 39.947 38.460 0.306 0.000 1.292 527 Y HN 0.667 nan 8.280 nan 0.000 0.476 528 I N -1.027 119.679 120.570 0.227 0.000 2.828 528 I HA 0.881 5.051 4.170 0.000 0.000 0.302 528 I C -1.641 174.561 176.117 0.142 0.000 1.101 528 I CA -1.219 60.090 61.300 0.016 0.000 1.031 528 I CB 2.132 39.988 38.000 -0.240 0.000 1.231 528 I HN 0.243 nan 8.210 nan 0.000 0.427 529 V N 4.930 124.910 119.914 0.112 0.000 2.448 529 V HA 0.526 4.646 4.120 0.000 0.000 0.295 529 V C 0.475 176.618 176.094 0.082 0.000 1.025 529 V CA -0.411 61.983 62.300 0.157 0.000 0.859 529 V CB 1.511 33.476 31.823 0.236 0.000 0.988 529 V HN 0.836 nan 8.190 nan 0.000 0.431 530 R N 1.851 122.398 120.500 0.079 0.000 2.521 530 R HA 0.336 4.676 4.340 0.000 0.000 0.289 530 R C 0.071 176.373 176.300 0.003 0.000 0.936 530 R CA 0.142 56.256 56.100 0.022 0.000 1.089 530 R CB 0.971 31.265 30.300 -0.010 0.000 1.348 530 R HN 0.821 nan 8.270 nan 0.000 0.536 531 C N -0.385 118.945 119.300 0.050 0.000 3.173 531 C HA 0.698 5.158 4.460 0.000 0.000 0.310 531 C C -0.883 174.197 174.990 0.149 0.000 1.306 531 C CA -0.933 58.059 59.018 -0.043 0.000 1.426 531 C CB 1.819 29.461 27.740 -0.163 0.000 1.800 531 C HN 0.480 nan 8.230 nan 0.000 0.470 532 H N -1.631 117.432 119.070 -0.012 0.000 3.068 532 H HA 0.560 5.117 4.556 0.000 0.000 0.342 532 H C -3.491 171.555 175.328 -0.470 0.000 1.284 532 H CA -1.490 54.438 56.048 -0.199 0.000 1.181 532 H CB 0.827 30.371 29.762 -0.363 0.000 1.898 532 H HN 0.396 nan 8.280 nan 0.000 0.540 533 P HA 0.001 nan 4.420 nan 0.000 0.264 533 P C 0.668 177.539 177.300 -0.716 0.000 1.183 533 P CA 0.844 63.349 63.100 -0.992 0.000 0.763 533 P CB 0.512 30.983 31.700 -2.049 0.000 0.807 534 A N 4.421 126.981 122.820 -0.434 0.000 2.121 534 A HA -0.103 4.218 4.320 0.000 0.000 0.218 534 A C 1.387 179.035 177.584 0.106 0.000 1.154 534 A CA 0.637 52.615 52.037 -0.097 0.000 0.679 534 A CB -1.041 17.952 19.000 -0.012 0.000 0.795 534 A HN 0.799 nan 8.150 nan 0.000 0.458 535 W N -2.572 118.882 121.300 0.257 0.000 3.256 535 W HA 0.310 4.970 4.660 0.000 0.000 0.269 535 W C -0.626 176.261 176.519 0.613 0.000 1.310 535 W CA -0.985 56.590 57.345 0.383 0.000 1.673 535 W CB -0.757 28.886 29.460 0.305 0.000 1.115 535 W HN 0.059 nan 8.180 nan 0.000 0.686 536 F N 3.304 123.367 119.950 0.189 0.000 2.595 536 F HA 0.167 4.694 4.527 0.000 0.000 0.359 536 F C -1.602 174.321 175.800 0.206 0.000 1.147 536 F CA -2.952 55.126 58.000 0.130 0.000 1.341 536 F CB -0.617 38.271 39.000 -0.188 0.000 1.104 536 F HN -0.382 nan 8.300 nan 0.000 0.603 537 P HA -0.059 nan 4.420 nan 0.000 0.259 537 P C -0.608 176.773 177.300 0.135 0.000 1.211 537 P CA 0.029 63.247 63.100 0.196 0.000 0.810 537 P CB -0.005 31.721 31.700 0.042 0.000 0.815 538 K N 3.067 123.564 120.400 0.162 0.000 2.491 538 K HA 0.151 4.471 4.320 0.000 0.000 0.279 538 K C 1.639 178.286 176.600 0.078 0.000 1.026 538 K CA 0.985 57.347 56.287 0.125 0.000 1.070 538 K CB -0.789 31.785 32.500 0.125 0.000 0.887 538 K HN 0.797 nan 8.250 nan 0.000 0.481 539 G N 2.677 111.513 108.800 0.060 0.000 2.199 539 G HA2 -0.301 3.660 3.960 0.000 0.000 0.254 539 G HA3 -0.301 3.660 3.960 0.000 0.000 0.254 539 G C 0.402 175.312 174.900 0.017 0.000 0.982 539 G CA 0.238 45.361 45.100 0.039 0.000 0.632 539 G HN 0.615 nan 8.290 nan 0.000 0.529 540 E N -0.289 119.912 120.200 0.001 0.000 2.734 540 E HA 0.270 4.621 4.350 0.000 0.000 0.211 540 E C 1.341 177.900 176.600 -0.068 0.000 0.991 540 E CA 0.055 56.439 56.400 -0.028 0.000 1.065 540 E CB 0.357 30.037 29.700 -0.033 0.000 1.047 540 E HN 0.535 nan 8.360 nan 0.000 0.470 541 E N 1.061 121.219 120.200 -0.069 0.000 2.072 541 E HA -0.120 4.230 4.350 0.000 0.000 0.190 541 E C 2.044 178.620 176.600 -0.040 0.000 0.982 541 E CA 1.160 57.496 56.400 -0.108 0.000 0.803 541 E CB -0.067 29.446 29.700 -0.312 0.000 0.755 541 E HN 0.244 nan 8.360 nan 0.000 0.453 542 A N 2.173 124.993 122.820 -0.000 0.000 1.865 542 A HA -0.271 4.049 4.320 0.000 0.000 0.217 542 A C 2.114 179.740 177.584 0.071 0.000 1.191 542 A CA 1.993 54.067 52.037 0.061 0.000 0.623 542 A CB -0.609 18.419 19.000 0.046 0.000 0.826 542 A HN 0.331 nan 8.150 nan 0.000 0.444 543 E N 0.055 120.267 120.200 0.020 0.000 2.106 543 E HA -0.181 4.170 4.350 0.000 0.000 0.192 543 E C 1.981 178.555 176.600 -0.044 0.000 0.984 543 E CA 1.385 57.788 56.400 0.005 0.000 0.806 543 E CB -0.750 28.944 29.700 -0.009 0.000 0.750 543 E HN 0.524 nan 8.360 nan 0.000 0.458 544 L N 1.189 122.353 121.223 -0.098 0.000 2.056 544 L HA -0.056 4.284 4.340 0.000 0.000 0.207 544 L C 2.410 179.181 176.870 -0.165 0.000 1.078 544 L CA 1.377 56.104 54.840 -0.188 0.000 0.749 544 L CB -0.389 41.463 42.059 -0.345 0.000 0.901 544 L HN 0.017 nan 8.230 nan 0.000 0.433 545 I N -0.357 120.162 120.570 -0.085 0.000 2.179 545 I HA -0.290 3.881 4.170 0.000 0.000 0.242 545 I C 2.587 178.642 176.117 -0.103 0.000 1.088 545 I CA 1.738 63.018 61.300 -0.033 0.000 1.357 545 I CB -0.313 37.742 38.000 0.092 0.000 1.051 545 I HN 0.442 nan 8.210 nan 0.000 0.409 546 E N 0.739 120.899 120.200 -0.067 0.000 2.110 546 E HA -0.301 4.049 4.350 0.000 0.000 0.193 546 E C 2.093 178.607 176.600 -0.143 0.000 0.988 546 E CA 1.377 57.673 56.400 -0.173 0.000 0.804 546 E CB 0.021 29.737 29.700 0.026 0.000 0.745 546 E HN 0.460 nan 8.360 nan 0.000 0.458 547 E N 0.302 120.442 120.200 -0.100 0.000 2.072 547 E HA -0.167 4.183 4.350 0.000 0.000 0.191 547 E C 2.144 178.674 176.600 -0.118 0.000 0.985 547 E CA 0.860 57.203 56.400 -0.095 0.000 0.801 547 E CB -0.046 29.602 29.700 -0.086 0.000 0.750 547 E HN 0.331 nan 8.360 nan 0.000 0.452 548 I N 0.928 121.414 120.570 -0.140 0.000 2.179 548 I HA -0.292 3.879 4.170 0.000 0.000 0.242 548 I C 2.377 178.396 176.117 -0.164 0.000 1.088 548 I CA 0.990 62.204 61.300 -0.144 0.000 1.357 548 I CB -0.206 37.707 38.000 -0.144 0.000 1.051 548 I HN 0.211 nan 8.210 nan 0.000 0.409 549 I N 0.177 120.629 120.570 -0.197 0.000 2.179 549 I HA -0.331 3.839 4.170 0.000 0.000 0.242 549 I C 2.668 178.662 176.117 -0.205 0.000 1.088 549 I CA 1.321 62.475 61.300 -0.242 0.000 1.357 549 I CB -0.395 37.411 38.000 -0.324 0.000 1.051 549 I HN 0.257 nan 8.210 nan 0.000 0.409 550 Q N 0.916 120.625 119.800 -0.153 0.000 2.135 550 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 550 Q C 2.036 177.972 176.000 -0.106 0.000 0.981 550 Q CA 1.924 57.667 55.803 -0.101 0.000 0.856 550 Q CB -0.278 28.422 28.738 -0.063 0.000 0.902 550 Q HN 0.422 nan 8.270 nan 0.000 0.425 551 Q N -0.833 118.897 119.800 -0.116 0.000 2.084 551 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 551 Q C 1.877 177.787 176.000 -0.149 0.000 0.978 551 Q CA 1.941 57.677 55.803 -0.111 0.000 0.844 551 Q CB -0.396 28.280 28.738 -0.103 0.000 0.898 551 Q HN 0.318 nan 8.270 nan 0.000 0.426 552 V N 0.465 120.258 119.914 -0.202 0.000 2.295 552 V HA -0.259 3.861 4.120 0.000 0.000 0.246 552 V C 2.337 178.271 176.094 -0.266 0.000 1.049 552 V CA 1.808 63.926 62.300 -0.302 0.000 1.024 552 V CB -0.615 30.991 31.823 -0.362 0.000 0.648 552 V HN 0.384 nan 8.190 nan 0.000 0.447 553 L N -0.218 120.881 121.223 -0.206 0.000 2.017 553 L HA -0.195 4.145 4.340 0.000 0.000 0.208 553 L C 2.363 179.176 176.870 -0.095 0.000 1.073 553 L CA 1.667 56.419 54.840 -0.147 0.000 0.745 553 L CB -0.826 41.161 42.059 -0.120 0.000 0.894 553 L HN 0.322 nan 8.230 nan 0.000 0.432 554 D N -0.463 119.886 120.400 -0.085 0.000 2.178 554 D HA -0.123 4.517 4.640 0.000 0.000 0.201 554 D C 2.353 178.618 176.300 -0.058 0.000 0.980 554 D CA 1.188 55.154 54.000 -0.057 0.000 0.842 554 D CB 0.006 40.777 40.800 -0.048 0.000 0.948 554 D HN 0.183 nan 8.370 nan 0.000 0.472 555 S N -0.141 115.507 115.700 -0.087 0.000 2.436 555 S HA -0.043 4.427 4.470 0.000 0.000 0.228 555 S C 1.225 175.791 174.600 -0.058 0.000 1.014 555 S CA 0.352 58.506 58.200 -0.076 0.000 0.950 555 S CB 0.469 63.605 63.200 -0.107 0.000 0.784 555 S HN 0.136 nan 8.310 nan 0.000 0.504 556 K N -0.177 120.182 120.400 -0.070 0.000 7.382 556 K HA -0.175 4.145 4.320 0.000 0.000 0.476 556 K C -0.300 176.326 176.600 0.042 0.000 0.371 556 K CA 1.720 57.997 56.287 -0.018 0.000 1.942 556 K CB -1.300 31.203 32.500 0.004 0.000 0.717 556 K HN 0.391 nan 8.250 nan 0.000 0.835 557 N N 0.312 119.035 118.700 0.038 0.000 2.295 557 N HA 0.554 5.294 4.740 0.000 0.000 0.293 557 N C -1.218 174.328 175.510 0.059 0.000 1.040 557 N CA -0.390 52.743 53.050 0.138 0.000 0.840 557 N CB 2.278 40.830 38.487 0.109 0.000 1.468 557 N HN 0.244 nan 8.380 nan 0.000 0.478 558 I N 0.874 121.512 120.570 0.113 0.000 2.656 558 I HA 0.205 4.375 4.170 0.000 0.000 0.292 558 I C -1.107 175.067 176.117 0.095 0.000 1.144 558 I CA -0.678 60.634 61.300 0.019 0.000 1.038 558 I CB 2.314 40.246 38.000 -0.113 0.000 1.244 558 I HN 0.384 nan 8.210 nan 0.000 0.420 559 D N 4.992 125.424 120.400 0.053 0.000 2.313 559 D HA 0.151 4.791 4.640 0.000 0.000 0.247 559 D C 1.082 177.407 176.300 0.042 0.000 1.094 559 D CA 0.021 54.052 54.000 0.051 0.000 0.925 559 D CB 1.358 42.176 40.800 0.030 0.000 1.188 559 D HN 0.582 nan 8.370 nan 0.000 0.430 560 I N 2.103 122.699 120.570 0.042 0.000 2.264 560 I HA -0.249 3.921 4.170 0.000 0.000 0.248 560 I C 1.666 177.796 176.117 0.022 0.000 1.111 560 I CA 1.245 62.566 61.300 0.034 0.000 1.382 560 I CB 0.083 38.102 38.000 0.032 0.000 1.060 560 I HN 0.398 nan 8.210 nan 0.000 0.418 561 K N 0.556 120.968 120.400 0.019 0.000 2.031 561 K HA -0.222 4.098 4.320 0.000 0.000 0.205 561 K C 2.170 178.778 176.600 0.015 0.000 1.049 561 K CA 1.252 57.549 56.287 0.016 0.000 0.939 561 K CB -0.255 32.254 32.500 0.015 0.000 0.717 561 K HN 0.307 nan 8.250 nan 0.000 0.438 562 K N 1.282 121.689 120.400 0.012 0.000 2.063 562 K HA -0.180 4.140 4.320 0.000 0.000 0.208 562 K C 2.185 178.784 176.600 -0.001 0.000 1.048 562 K CA 1.070 57.360 56.287 0.005 0.000 0.928 562 K CB -0.074 32.427 32.500 0.001 0.000 0.713 562 K HN -0.003 nan 8.250 nan 0.000 0.442 563 L N 1.455 122.675 121.223 -0.006 0.000 2.072 563 L HA -0.073 4.267 4.340 0.000 0.000 0.205 563 L C 2.168 179.033 176.870 -0.008 0.000 1.079 563 L CA 1.454 56.282 54.840 -0.020 0.000 0.752 563 L CB -0.362 41.680 42.059 -0.028 0.000 0.906 563 L HN 0.085 nan 8.230 nan 0.000 0.436 564 R N -0.522 119.982 120.500 0.006 0.000 2.081 564 R HA -0.205 4.135 4.340 0.000 0.000 0.235 564 R C 2.203 178.512 176.300 0.014 0.000 1.131 564 R CA 1.499 57.606 56.100 0.011 0.000 0.960 564 R CB -0.300 30.006 30.300 0.011 0.000 0.856 564 R HN 0.397 nan 8.270 nan 0.000 0.436 565 E N 1.124 121.342 120.200 0.030 0.000 2.031 565 E HA -0.189 4.161 4.350 0.000 0.000 0.193 565 E C 1.574 178.217 176.600 0.073 0.000 0.994 565 E CA 1.625 58.069 56.400 0.074 0.000 0.800 565 E CB 0.082 29.821 29.700 0.066 0.000 0.752 565 E HN 0.311 nan 8.360 nan 0.000 0.447 566 E N -0.384 119.831 120.200 0.024 0.000 2.150 566 E HA -0.108 4.243 4.350 0.000 0.000 0.193 566 E C 1.984 178.574 176.600 -0.015 0.000 0.985 566 E CA 0.737 57.139 56.400 0.003 0.000 0.814 566 E CB -0.136 29.554 29.700 -0.017 0.000 0.752 566 E HN 0.367 nan 8.360 nan 0.000 0.466 567 A N 1.528 124.331 122.820 -0.028 0.000 1.898 567 A HA -0.077 4.243 4.320 0.000 0.000 0.216 567 A C 2.394 179.930 177.584 -0.079 0.000 1.181 567 A CA 1.530 53.527 52.037 -0.066 0.000 0.620 567 A CB -0.552 18.420 19.000 -0.047 0.000 0.819 567 A HN 0.283 nan 8.150 nan 0.000 0.442 568 A N -0.149 122.657 122.820 -0.022 0.000 1.933 568 A HA -0.056 4.264 4.320 0.000 0.000 0.218 568 A C 2.085 179.709 177.584 0.067 0.000 1.175 568 A CA 1.500 53.527 52.037 -0.017 0.000 0.628 568 A CB -0.556 18.391 19.000 -0.087 0.000 0.814 568 A HN 0.510 nan 8.150 nan 0.000 0.444 569 I N -0.922 119.721 120.570 0.120 0.000 2.286 569 I HA -0.256 3.915 4.170 0.000 0.000 0.245 569 I C 2.639 178.774 176.117 0.030 0.000 1.104 569 I CA 1.243 62.614 61.300 0.119 0.000 1.397 569 I CB -0.336 37.678 38.000 0.022 0.000 1.072 569 I HN 0.320 nan 8.210 nan 0.000 0.417 570 M N -0.282 119.294 119.600 -0.039 0.000 2.108 570 M HA -0.263 4.217 4.480 0.000 0.000 0.261 570 M C 2.449 178.643 176.300 -0.178 0.000 1.066 570 M CA 2.011 57.257 55.300 -0.090 0.000 1.107 570 M CB -0.394 32.129 32.600 -0.128 0.000 1.356 570 M HN 0.228 nan 8.290 nan 0.000 0.406 571 M N -0.084 119.328 119.600 -0.314 0.000 2.117 571 M HA -0.164 4.316 4.480 0.000 0.000 0.262 571 M C 2.360 178.382 176.300 -0.463 0.000 1.065 571 M CA 2.002 56.916 55.300 -0.642 0.000 1.114 571 M CB -0.328 31.579 32.600 -1.155 0.000 1.361 571 M HN 0.381 nan 8.290 nan 0.000 0.408 572 S N -1.248 114.398 115.700 -0.090 0.000 2.481 572 S HA -0.074 4.396 4.470 0.000 0.000 0.231 572 S C 1.722 176.400 174.600 0.131 0.000 0.996 572 S CA 0.611 58.948 58.200 0.229 0.000 0.942 572 S CB -0.849 62.566 63.200 0.358 0.000 0.768 572 S HN 0.529 nan 8.310 nan 0.000 0.520 573 C N 1.799 121.138 119.300 0.065 0.000 2.562 573 C HA 0.303 4.763 4.460 0.000 0.000 0.266 573 C C 1.491 176.507 174.990 0.044 0.000 1.382 573 C CA -0.554 58.508 59.018 0.072 0.000 1.742 573 C CB -1.015 26.774 27.740 0.081 0.000 1.812 573 C HN 0.465 nan 8.230 nan 0.000 0.559 582 H N 3.070 122.155 119.070 0.025 0.000 3.138 582 H HA 0.198 4.754 4.556 0.000 0.000 0.275 582 H C 0.238 175.582 175.328 0.028 0.000 0.997 582 H CA 0.349 56.417 56.048 0.033 0.000 1.460 582 H CB 0.650 30.434 29.762 0.036 0.000 1.524 582 H HN 0.453 nan 8.280 nan 0.000 0.532 583 L N 4.522 125.797 121.223 0.086 0.000 2.350 583 L HA 0.277 4.617 4.340 0.000 0.000 0.275 583 L C 1.008 177.917 176.870 0.065 0.000 1.099 583 L CA -0.546 54.331 54.840 0.060 0.000 0.808 583 L CB 0.830 42.906 42.059 0.028 0.000 1.149 583 L HN 0.486 nan 8.230 nan 0.000 0.442 584 R N 1.121 121.653 120.500 0.053 0.000 2.707 584 R HA 0.028 4.368 4.340 0.000 0.000 0.270 584 R C 0.817 177.141 176.300 0.040 0.000 1.083 584 R CA -0.608 55.520 56.100 0.047 0.000 1.182 584 R CB 0.200 30.522 30.300 0.036 0.000 1.084 584 R HN 0.479 nan 8.270 nan 0.000 0.528 585 N N 1.415 120.140 118.700 0.040 0.000 2.205 585 N HA -0.199 4.542 4.740 0.000 0.000 0.186 585 N C 0.752 176.281 175.510 0.032 0.000 1.015 585 N CA 2.067 55.141 53.050 0.039 0.000 0.862 585 N CB -0.132 38.380 38.487 0.041 0.000 0.986 585 N HN 0.630 nan 8.380 nan 0.000 0.429 586 D N -0.421 119.994 120.400 0.026 0.000 2.097 586 D HA -0.120 4.520 4.640 0.000 0.000 0.197 586 D C 1.448 177.755 176.300 0.011 0.000 0.984 586 D CA 1.069 55.080 54.000 0.019 0.000 0.826 586 D CB -0.666 40.143 40.800 0.016 0.000 0.973 586 D HN 0.355 nan 8.370 nan 0.000 0.460 587 E N 0.115 120.322 120.200 0.012 0.000 2.209 587 E HA -0.127 4.223 4.350 0.000 0.000 0.196 587 E C 2.159 178.759 176.600 -0.001 0.000 0.993 587 E CA 0.661 57.064 56.400 0.004 0.000 0.819 587 E CB -0.142 29.564 29.700 0.011 0.000 0.745 587 E HN 0.469 nan 8.360 nan 0.000 0.477 588 I N 0.868 121.443 120.570 0.008 0.000 2.233 588 I HA -0.237 3.933 4.170 0.000 0.000 0.243 588 I C 2.585 178.697 176.117 -0.008 0.000 1.093 588 I CA 0.987 62.290 61.300 0.005 0.000 1.380 588 I CB -0.205 37.808 38.000 0.022 0.000 1.067 588 I HN 0.006 nan 8.210 nan 0.000 0.413 589 K N 1.508 121.907 120.400 -0.002 0.000 2.057 589 K HA -0.145 4.175 4.320 0.000 0.000 0.206 589 K C 2.223 178.802 176.600 -0.036 0.000 1.050 589 K CA 1.390 57.667 56.287 -0.016 0.000 0.935 589 K CB -0.070 32.434 32.500 0.007 0.000 0.715 589 K HN 0.256 nan 8.250 nan 0.000 0.439 590 A N 1.589 124.393 122.820 -0.028 0.000 1.902 590 A HA -0.156 4.164 4.320 0.000 0.000 0.217 590 A C 2.122 179.676 177.584 -0.050 0.000 1.181 590 A CA 1.356 53.371 52.037 -0.037 0.000 0.623 590 A CB -0.646 18.336 19.000 -0.030 0.000 0.818 590 A HN 0.447 nan 8.150 nan 0.000 0.443 591 L N -0.383 120.813 121.223 -0.045 0.000 2.017 591 L HA -0.171 4.169 4.340 0.000 0.000 0.208 591 L C 2.452 179.278 176.870 -0.073 0.000 1.073 591 L CA 1.552 56.360 54.840 -0.053 0.000 0.745 591 L CB -0.262 41.773 42.059 -0.040 0.000 0.894 591 L HN 0.437 nan 8.230 nan 0.000 0.432 592 L N -0.530 120.646 121.223 -0.079 0.000 2.046 592 L HA -0.246 4.094 4.340 0.000 0.000 0.208 592 L C 2.217 179.008 176.870 -0.133 0.000 1.077 592 L CA 1.299 56.069 54.840 -0.117 0.000 0.747 592 L CB -0.832 41.152 42.059 -0.124 0.000 0.896 592 L HN 0.313 nan 8.230 nan 0.000 0.432 593 D N -0.185 120.150 120.400 -0.109 0.000 2.178 593 D HA -0.150 4.490 4.640 0.000 0.000 0.202 593 D C 1.783 178.028 176.300 -0.091 0.000 0.974 593 D CA 1.033 54.971 54.000 -0.104 0.000 0.841 593 D CB -0.108 40.644 40.800 -0.080 0.000 0.953 593 D HN 0.289 nan 8.370 nan 0.000 0.478 594 D N 0.009 120.360 120.400 -0.082 0.000 2.149 594 D HA -0.082 4.558 4.640 0.000 0.000 0.201 594 D C 2.086 178.337 176.300 -0.081 0.000 0.972 594 D CA 0.147 54.103 54.000 -0.074 0.000 0.835 594 D CB -0.207 40.550 40.800 -0.071 0.000 0.966 594 D HN 0.116 nan 8.370 nan 0.000 0.476 595 L N 1.126 122.290 121.223 -0.098 0.000 2.131 595 L HA -0.087 4.253 4.340 0.000 0.000 0.210 595 L C 2.002 178.786 176.870 -0.142 0.000 1.092 595 L CA 1.565 56.335 54.840 -0.116 0.000 0.759 595 L CB -0.187 41.789 42.059 -0.138 0.000 0.903 595 L HN -0.134 nan 8.230 nan 0.000 0.435 596 R N -0.768 119.642 120.500 -0.150 0.000 2.073 596 R HA -0.071 4.270 4.340 0.000 0.000 0.229 596 R C 2.343 178.586 176.300 -0.095 0.000 1.120 596 R CA 1.387 57.395 56.100 -0.152 0.000 0.967 596 R CB -0.557 29.648 30.300 -0.159 0.000 0.862 596 R HN 0.616 nan 8.270 nan 0.000 0.436 597 S N 0.070 115.724 115.700 -0.076 0.000 2.474 597 S HA -0.052 4.418 4.470 0.000 0.000 0.235 597 S C 0.987 175.566 174.600 -0.036 0.000 0.997 597 S CA 0.507 58.677 58.200 -0.051 0.000 0.949 597 S CB -0.284 62.888 63.200 -0.047 0.000 0.766 597 S HN 0.062 nan 8.310 nan 0.000 0.517 598 T N 3.163 117.693 114.554 -0.040 0.000 2.906 598 T HA 0.189 4.539 4.350 0.000 0.000 0.320 598 T C 1.638 176.339 174.700 0.002 0.000 1.088 598 T CA 0.502 62.593 62.100 -0.015 0.000 1.120 598 T CB 1.050 69.908 68.868 -0.016 0.000 1.000 598 T HN 0.609 nan 8.240 nan 0.000 0.550 599 S N 1.278 116.994 115.700 0.028 0.000 2.356 599 S HA -0.097 4.373 4.470 0.000 0.000 0.223 599 S C 0.763 175.401 174.600 0.063 0.000 1.032 599 S CA 0.991 59.216 58.200 0.042 0.000 1.005 599 S CB -0.015 63.215 63.200 0.050 0.000 0.867 599 S HN 0.723 nan 8.310 nan 0.000 0.449 600 D N 1.974 122.414 120.400 0.067 0.000 2.412 600 D HA 0.387 5.027 4.640 0.000 0.000 0.276 600 D C -2.145 174.187 176.300 0.053 0.000 1.196 600 D CA -2.411 51.647 54.000 0.096 0.000 0.905 600 D CB 1.692 42.542 40.800 0.083 0.000 1.081 600 D HN 0.110 nan 8.370 nan 0.000 0.502 601 P HA 0.003 nan 4.420 nan 0.000 0.236 601 P C 1.096 178.248 177.300 -0.246 0.000 1.177 601 P CA 0.279 63.265 63.100 -0.189 0.000 0.773 601 P CB 0.088 31.570 31.700 -0.363 0.000 0.878 602 F N 0.044 119.992 119.950 -0.004 0.000 2.569 602 F HA 0.093 4.620 4.527 0.000 0.000 0.295 602 F C 0.962 176.771 175.800 0.014 0.000 1.115 602 F CA 0.849 58.855 58.000 0.011 0.000 1.450 602 F CB -0.255 38.751 39.000 0.011 0.000 1.107 602 F HN -0.216 nan 8.300 nan 0.000 0.563 603 T N -0.703 113.944 114.554 0.154 0.000 2.886 603 T HA 0.235 4.586 4.350 0.000 0.000 0.292 603 T C -0.919 173.797 174.700 0.027 0.000 1.012 603 T CA -0.955 61.196 62.100 0.086 0.000 0.982 603 T CB 1.721 70.633 68.868 0.073 0.000 1.018 603 T HN -0.012 nan 8.240 nan 0.000 0.451 604 C N 3.884 123.199 119.300 0.024 0.000 2.689 604 C HA 0.229 4.690 4.460 0.000 0.000 0.409 604 C C -0.779 174.160 174.990 -0.085 0.000 1.293 604 C CA -1.454 57.564 59.018 0.001 0.000 2.136 604 C CB 0.211 27.995 27.740 0.073 0.000 2.719 604 C HN 0.703 nan 8.230 nan 0.000 0.644 605 P HA -0.120 nan 4.420 nan 0.000 0.220 605 P C 0.904 177.949 177.300 -0.424 0.000 1.144 605 P CA 1.670 64.470 63.100 -0.499 0.000 0.800 605 P CB -0.189 31.045 31.700 -0.776 0.000 0.772 606 H N -2.980 116.020 119.070 -0.116 0.000 2.563 606 H HA 0.254 4.810 4.556 0.000 0.000 0.264 606 H C 1.605 176.907 175.328 -0.043 0.000 0.957 606 H CA 1.246 57.254 56.048 -0.066 0.000 1.173 606 H CB 0.375 30.117 29.762 -0.034 0.000 1.420 606 H HN 0.195 nan 8.280 nan 0.000 0.551 607 G N 1.185 110.016 108.800 0.052 0.000 2.231 607 G HA2 -0.222 3.738 3.960 0.000 0.000 0.206 607 G HA3 -0.222 3.738 3.960 0.000 0.000 0.206 607 G C 0.253 175.183 174.900 0.049 0.000 0.996 607 G CA -0.451 44.669 45.100 0.035 0.000 0.645 607 G HN 0.263 nan 8.290 nan 0.000 0.498 608 R N 1.342 121.884 120.500 0.070 0.000 2.543 608 R HA 0.457 4.797 4.340 0.000 0.000 0.277 608 R C -2.533 173.808 176.300 0.069 0.000 1.074 608 R CA -1.381 54.758 56.100 0.065 0.000 1.076 608 R CB 0.307 30.648 30.300 0.069 0.000 0.993 608 R HN 0.123 nan 8.270 nan 0.000 0.459 609 P HA 0.024 nan 4.420 nan 0.000 0.271 609 P C -0.009 177.347 177.300 0.094 0.000 1.216 609 P CA 0.324 63.478 63.100 0.090 0.000 0.771 609 P CB 0.545 32.297 31.700 0.086 0.000 0.864 610 I N 2.434 123.059 120.570 0.092 0.000 3.081 610 I HA 0.120 4.290 4.170 0.000 0.000 0.274 610 I C 0.774 176.942 176.117 0.084 0.000 1.178 610 I CA 0.761 62.103 61.300 0.070 0.000 1.460 610 I CB 0.195 38.207 38.000 0.020 0.000 1.137 610 I HN 0.217 nan 8.210 nan 0.000 0.443 611 I N 2.512 123.149 120.570 0.111 0.000 2.439 611 I HA 0.297 4.467 4.170 0.000 0.000 0.285 611 I C -0.842 175.400 176.117 0.207 0.000 1.021 611 I CA -0.614 60.776 61.300 0.150 0.000 1.091 611 I CB 2.371 40.425 38.000 0.091 0.000 1.242 611 I HN -0.130 nan 8.210 nan 0.000 0.439 612 I N 5.415 126.089 120.570 0.172 0.000 2.331 612 I HA 0.236 4.406 4.170 0.000 0.000 0.292 612 I C -0.191 175.984 176.117 0.097 0.000 0.998 612 I CA -0.334 61.023 61.300 0.095 0.000 1.267 612 I CB 0.865 38.887 38.000 0.036 0.000 1.386 612 I HN 0.557 nan 8.210 nan 0.000 0.476 613 H N 6.156 125.152 119.070 -0.124 0.000 2.481 613 H HA 0.416 4.973 4.556 0.000 0.000 0.333 613 H C -0.986 174.095 175.328 -0.411 0.000 1.066 613 H CA -0.319 55.577 56.048 -0.254 0.000 1.209 613 H CB 0.739 30.410 29.762 -0.151 0.000 1.445 613 H HN 0.414 nan 8.280 nan 0.000 0.488 614 H N 4.062 122.736 119.070 -0.659 0.000 2.638 614 H HA 0.211 4.767 4.556 0.000 0.000 0.303 614 H C 0.080 174.959 175.328 -0.748 0.000 1.034 614 H CA -0.425 55.283 56.048 -0.567 0.000 1.225 614 H CB 0.939 30.536 29.762 -0.275 0.000 1.394 614 H HN 0.764 nan 8.280 nan 0.000 0.477 615 S N 2.013 117.304 115.700 -0.681 0.000 2.589 615 S HA -0.016 4.454 4.470 0.000 0.000 0.265 615 S C 1.424 175.997 174.600 -0.044 0.000 1.342 615 S CA -0.312 57.706 58.200 -0.303 0.000 1.005 615 S CB 1.036 64.224 63.200 -0.019 0.000 0.909 615 S HN 0.545 nan 8.310 nan 0.000 0.555 616 T N 0.630 115.220 114.554 0.060 0.000 2.685 616 T HA -0.186 4.165 4.350 0.000 0.000 0.268 616 T C 1.281 176.046 174.700 0.108 0.000 1.034 616 T CA 2.222 64.375 62.100 0.088 0.000 1.149 616 T CB -0.694 68.242 68.868 0.114 0.000 0.860 616 T HN 0.700 nan 8.240 nan 0.000 0.449 617 Y N 1.631 121.938 120.300 0.012 0.000 2.153 617 Y HA -0.043 4.507 4.550 0.000 0.000 0.289 617 Y C 2.380 178.283 175.900 0.005 0.000 1.127 617 Y CA 1.303 59.411 58.100 0.014 0.000 1.131 617 Y CB -0.242 38.225 38.460 0.013 0.000 0.995 617 Y HN 0.242 nan 8.280 nan 0.000 0.505 618 E N -0.375 119.862 120.200 0.063 0.000 2.219 618 E HA -0.258 4.092 4.350 0.000 0.000 0.198 618 E C 2.089 178.638 176.600 -0.084 0.000 0.998 618 E CA 1.620 58.005 56.400 -0.025 0.000 0.818 618 E CB -0.182 29.523 29.700 0.009 0.000 0.741 618 E HN 0.576 nan 8.360 nan 0.000 0.477 619 M N -0.026 119.544 119.600 -0.050 0.000 2.160 619 M HA -0.102 4.378 4.480 0.000 0.000 0.264 619 M C 2.014 178.343 176.300 0.049 0.000 1.073 619 M CA 1.183 56.472 55.300 -0.019 0.000 1.142 619 M CB -0.127 32.507 32.600 0.056 0.000 1.358 619 M HN 0.025 nan 8.290 nan 0.000 0.422 620 E N 0.598 120.800 120.200 0.003 0.000 2.130 620 E HA -0.248 4.102 4.350 0.000 0.000 0.196 620 E C 1.944 178.483 176.600 -0.101 0.000 0.998 620 E CA 1.268 57.660 56.400 -0.013 0.000 0.806 620 E CB -0.170 29.472 29.700 -0.098 0.000 0.738 620 E HN 0.375 nan 8.360 nan 0.000 0.459 621 K N 0.781 121.021 120.400 -0.266 0.000 2.148 621 K HA -0.109 4.211 4.320 0.000 0.000 0.204 621 K C 2.217 178.715 176.600 -0.171 0.000 1.050 621 K CA 1.329 57.448 56.287 -0.281 0.000 0.942 621 K CB 0.026 32.300 32.500 -0.377 0.000 0.724 621 K HN 0.188 nan 8.250 nan 0.000 0.446 622 M N -2.128 117.355 119.600 -0.194 0.000 2.556 622 M HA 0.118 4.598 4.480 0.000 0.000 0.245 622 M C 0.434 176.535 176.300 -0.332 0.000 1.128 622 M CA 0.974 56.112 55.300 -0.270 0.000 1.069 622 M CB 0.209 32.593 32.600 -0.360 0.000 1.469 622 M HN -0.119 nan 8.290 nan 0.000 0.494 623 F N 1.448 121.338 119.950 -0.100 0.000 2.721 623 F HA 0.319 4.847 4.527 0.000 0.000 0.301 623 F C 1.731 177.488 175.800 -0.071 0.000 1.096 623 F CA 0.406 58.358 58.000 -0.080 0.000 1.308 623 F CB 0.193 39.146 39.000 -0.078 0.000 1.086 623 F HN 0.080 nan 8.300 nan 0.000 0.587 624 K N -0.288 120.152 120.400 0.066 0.000 2.393 624 K HA 0.130 4.450 4.320 0.000 0.000 0.193 624 K C 0.932 177.531 176.600 -0.001 0.000 1.026 624 K CA 0.025 56.326 56.287 0.022 0.000 1.064 624 K CB 0.484 32.975 32.500 -0.016 0.000 0.833 624 K HN 0.114 nan 8.250 nan 0.000 0.521 625 R N 0.000 120.488 120.500 -0.020 0.000 2.786 625 R HA 0.000 4.340 4.340 0.000 0.000 0.208 625 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 625 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 625 R HN 0.000 nan 8.270 nan 0.000 0.535