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 3k9k_1_B DATA FIRST_RESID 438 DATA SEQUENCE EKVKKLDKWV PHELTENQKN RRFEVSSSLI LRNHNEPFLD RIVTCDEKWI DATA SEQUENCE LYDNRXXXXX XXXXXXXXXX XXXXXXHPKK VMVTIWWSAA GLIHYSFLNP DATA SEQUENCE GETITSEKYA QEIDEMNQKL QRLQXXXXXX XRPILLHDNA RPHVAQPTLQ DATA SEQUENCE KLNELGYEVL PHPPYSPDLL PTNYHVFKHL NNFLQGKRFH NQQDAENAFQ DATA SEQUENCE EFVESQSTDF YWTGINQLIS RWQKCVDCNG SYFD 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 438 E HA 0.000 nan 4.350 nan 0.000 0.291 438 E C 0.000 176.652 176.600 0.087 0.000 1.382 438 E CA 0.000 56.437 56.400 0.062 0.000 0.976 438 E CB 0.000 29.753 29.700 0.088 0.000 0.812 439 K N 0.929 121.387 120.400 0.098 0.000 2.444 439 K HA 0.804 5.109 4.320 -0.026 0.000 0.252 439 K C -0.956 175.727 176.600 0.137 0.000 0.993 439 K CA -0.949 55.428 56.287 0.150 0.000 0.847 439 K CB 2.574 35.211 32.500 0.228 0.000 1.340 439 K HN 0.262 nan 8.250 nan 0.000 0.446 440 V N 0.736 120.742 119.914 0.153 0.000 3.049 440 V HA 0.339 4.444 4.120 -0.026 0.000 0.309 440 V C -0.817 175.275 176.094 -0.003 0.000 1.148 440 V CA -1.045 61.295 62.300 0.067 0.000 0.990 440 V CB 2.535 34.404 31.823 0.077 0.000 1.039 440 V HN 0.577 nan 8.190 nan 0.000 0.430 441 K N 1.710 122.026 120.400 -0.139 0.000 2.248 441 K HA 0.409 4.714 4.320 -0.026 0.000 0.281 441 K C 0.380 176.858 176.600 -0.204 0.000 1.054 441 K CA -0.325 55.775 56.287 -0.312 0.000 0.903 441 K CB 1.283 33.514 32.500 -0.449 0.000 1.077 441 K HN 0.673 nan 8.250 nan 0.000 0.474 442 K N 3.258 123.543 120.400 -0.191 0.000 2.159 442 K HA 0.174 4.478 4.320 -0.026 0.000 0.210 442 K C 0.403 176.908 176.600 -0.158 0.000 1.026 442 K CA 0.422 56.590 56.287 -0.198 0.000 0.959 442 K CB 0.319 32.651 32.500 -0.280 0.000 0.890 442 K HN 0.447 nan 8.250 nan 0.000 0.459 443 L N 2.133 123.291 121.223 -0.108 0.000 3.100 443 L HA 0.187 4.511 4.340 -0.026 0.000 0.259 443 L C -0.949 175.896 176.870 -0.042 0.000 1.316 443 L CA -0.076 54.734 54.840 -0.049 0.000 0.992 443 L CB 0.854 42.925 42.059 0.020 0.000 1.390 443 L HN 0.392 nan 8.230 nan 0.000 0.550 444 D N -1.082 119.240 120.400 -0.130 0.000 2.876 444 D HA -0.140 4.485 4.640 -0.026 0.000 0.196 444 D C 0.218 176.355 176.300 -0.272 0.000 1.014 444 D CA 1.068 54.951 54.000 -0.195 0.000 1.012 444 D CB -0.298 40.449 40.800 -0.089 0.000 1.080 444 D HN 0.250 nan 8.370 nan 0.000 0.438 445 K N 0.191 120.490 120.400 -0.168 0.000 2.182 445 K HA 0.276 4.581 4.320 -0.026 0.000 0.262 445 K C 0.274 176.846 176.600 -0.046 0.000 0.957 445 K CA -0.442 55.821 56.287 -0.040 0.000 0.842 445 K CB 1.236 33.802 32.500 0.111 0.000 1.099 445 K HN 0.021 nan 8.250 nan 0.000 0.438 446 W N 2.535 123.909 121.300 0.123 0.000 2.368 446 W HA 0.218 4.862 4.660 -0.026 0.000 0.316 446 W C 0.007 176.611 176.519 0.141 0.000 1.375 446 W CA -0.288 57.123 57.345 0.111 0.000 1.261 446 W CB 0.839 30.363 29.460 0.107 0.000 1.298 446 W HN 0.059 nan 8.180 nan 0.000 0.539 447 V N 6.578 126.642 119.914 0.251 0.000 2.932 447 V HA 0.280 4.385 4.120 -0.026 0.000 0.307 447 V C -2.069 174.071 176.094 0.077 0.000 1.147 447 V CA -2.415 59.983 62.300 0.163 0.000 0.951 447 V CB 2.704 34.648 31.823 0.201 0.000 1.031 447 V HN 0.195 nan 8.190 nan 0.000 0.426 448 P HA -0.101 nan 4.420 nan 0.000 0.262 448 P C 0.286 177.657 177.300 0.118 0.000 1.151 448 P CA 0.716 63.781 63.100 -0.059 0.000 0.757 448 P CB 0.196 31.788 31.700 -0.181 0.000 0.754 449 H N 3.250 122.333 119.070 0.022 0.000 2.561 449 H HA 0.015 4.556 4.556 -0.026 0.000 0.278 449 H C 0.059 175.417 175.328 0.050 0.000 1.014 449 H CA 1.237 57.312 56.048 0.045 0.000 1.211 449 H CB 0.309 30.091 29.762 0.033 0.000 1.365 449 H HN 0.439 nan 8.280 nan 0.000 0.594 450 E N 0.018 120.181 120.200 -0.062 0.000 2.651 450 E HA 0.106 4.440 4.350 -0.026 0.000 0.360 450 E C -0.986 175.556 176.600 -0.097 0.000 0.932 450 E CA -0.273 56.046 56.400 -0.135 0.000 0.761 450 E CB 0.479 30.040 29.700 -0.232 0.000 1.462 450 E HN 0.197 nan 8.360 nan 0.000 0.392 451 L N 2.317 123.468 121.223 -0.120 0.000 2.529 451 L HA 0.049 4.373 4.340 -0.026 0.000 0.287 451 L C 1.331 178.144 176.870 -0.095 0.000 1.241 451 L CA 0.699 55.458 54.840 -0.135 0.000 0.857 451 L CB -0.018 41.897 42.059 -0.239 0.000 1.113 451 L HN 0.559 nan 8.230 nan 0.000 0.504 452 T N -1.830 112.686 114.554 -0.063 0.000 2.849 452 T HA 0.101 4.435 4.350 -0.026 0.000 0.284 452 T C 0.866 175.542 174.700 -0.041 0.000 1.004 452 T CA -0.625 61.450 62.100 -0.042 0.000 1.021 452 T CB 1.289 70.146 68.868 -0.018 0.000 1.013 452 T HN 0.625 nan 8.240 nan 0.000 0.527 453 E N 0.495 120.674 120.200 -0.036 0.000 2.153 453 E HA -0.100 4.234 4.350 -0.026 0.000 0.194 453 E C 1.956 178.539 176.600 -0.028 0.000 0.988 453 E CA 1.321 57.698 56.400 -0.038 0.000 0.811 453 E CB -0.372 29.305 29.700 -0.038 0.000 0.746 453 E HN 0.801 nan 8.360 nan 0.000 0.466 454 N N -0.895 117.797 118.700 -0.014 0.000 2.409 454 N HA -0.060 4.665 4.740 -0.026 0.000 0.179 454 N C 1.439 176.956 175.510 0.013 0.000 1.032 454 N CA 0.581 53.630 53.050 -0.001 0.000 0.898 454 N CB 0.207 38.698 38.487 0.006 0.000 0.971 454 N HN 0.158 nan 8.380 nan 0.000 0.441 455 Q N -0.304 119.505 119.800 0.014 0.000 2.250 455 Q HA 0.045 4.370 4.340 -0.026 0.000 0.200 455 Q C 1.362 177.370 176.000 0.014 0.000 0.941 455 Q CA 0.672 56.495 55.803 0.035 0.000 0.872 455 Q CB 0.286 29.055 28.738 0.051 0.000 0.965 455 Q HN 0.316 nan 8.270 nan 0.000 0.480 456 K N 0.666 121.058 120.400 -0.013 0.000 2.217 456 K HA -0.054 4.251 4.320 -0.026 0.000 0.202 456 K C 1.326 177.958 176.600 0.052 0.000 1.051 456 K CA 1.032 57.319 56.287 0.000 0.000 0.952 456 K CB -0.121 32.361 32.500 -0.030 0.000 0.736 456 K HN 0.273 nan 8.250 nan 0.000 0.453 457 N N 0.719 119.434 118.700 0.026 0.000 2.171 457 N HA -0.066 4.658 4.740 -0.026 0.000 0.184 457 N C 1.787 177.348 175.510 0.085 0.000 1.021 457 N CA 0.444 53.518 53.050 0.040 0.000 0.854 457 N CB 0.073 38.558 38.487 -0.003 0.000 0.994 457 N HN 0.070 nan 8.380 nan 0.000 0.426 458 R N 1.226 121.757 120.500 0.051 0.000 2.115 458 R HA 0.004 4.329 4.340 -0.026 0.000 0.230 458 R C 1.996 178.320 176.300 0.040 0.000 1.111 458 R CA 0.903 57.024 56.100 0.035 0.000 0.976 458 R CB -0.383 29.924 30.300 0.012 0.000 0.870 458 R HN 0.369 nan 8.270 nan 0.000 0.445 459 R N -0.368 120.171 120.500 0.065 0.000 2.062 459 R HA -0.050 4.274 4.340 -0.026 0.000 0.229 459 R C 2.193 178.554 176.300 0.101 0.000 1.128 459 R CA 1.245 57.391 56.100 0.077 0.000 0.960 459 R CB -0.455 29.906 30.300 0.100 0.000 0.855 459 R HN 0.123 nan 8.270 nan 0.000 0.432 460 F N 2.133 122.084 119.950 0.003 0.000 2.102 460 F HA -0.229 4.284 4.527 -0.025 0.000 0.298 460 F C 2.523 178.306 175.800 -0.027 0.000 1.105 460 F CA 1.850 59.848 58.000 -0.003 0.000 1.239 460 F CB -0.065 38.931 39.000 -0.007 0.000 0.991 460 F HN 0.041 nan 8.300 nan 0.000 0.474 461 E N -0.192 120.138 120.200 0.217 0.000 2.051 461 E HA -0.184 4.150 4.350 -0.026 0.000 0.192 461 E C 2.140 178.709 176.600 -0.053 0.000 0.991 461 E CA 1.780 58.242 56.400 0.102 0.000 0.799 461 E CB -0.254 29.500 29.700 0.090 0.000 0.748 461 E HN 0.324 nan 8.360 nan 0.000 0.449 462 V N 0.641 120.512 119.914 -0.072 0.000 2.379 462 V HA -0.198 3.907 4.120 -0.026 0.000 0.245 462 V C 2.453 178.377 176.094 -0.285 0.000 1.044 462 V CA 1.761 63.973 62.300 -0.148 0.000 1.036 462 V CB -0.335 31.423 31.823 -0.108 0.000 0.664 462 V HN 0.253 nan 8.190 nan 0.000 0.453 463 S N -0.188 115.357 115.700 -0.258 0.000 2.348 463 S HA -0.243 4.212 4.470 -0.026 0.000 0.221 463 S C 2.257 176.628 174.600 -0.382 0.000 1.033 463 S CA 1.863 59.854 58.200 -0.349 0.000 1.010 463 S CB -0.487 62.637 63.200 -0.126 0.000 0.891 463 S HN 0.606 nan 8.310 nan 0.000 0.442 464 S N 1.180 116.649 115.700 -0.386 0.000 2.359 464 S HA -0.155 4.300 4.470 -0.026 0.000 0.223 464 S C 2.093 176.554 174.600 -0.232 0.000 1.039 464 S CA 1.915 59.911 58.200 -0.340 0.000 1.042 464 S CB -0.583 62.397 63.200 -0.367 0.000 0.915 464 S HN 0.438 nan 8.310 nan 0.000 0.439 465 S N 0.837 116.407 115.700 -0.217 0.000 2.402 465 S HA 0.101 4.556 4.470 -0.026 0.000 0.229 465 S C 1.739 176.212 174.600 -0.211 0.000 1.021 465 S CA 1.095 59.194 58.200 -0.168 0.000 0.974 465 S CB -0.383 62.734 63.200 -0.138 0.000 0.800 465 S HN 0.462 nan 8.310 nan 0.000 0.484 466 L N 0.754 121.732 121.223 -0.407 0.000 2.027 466 L HA -0.064 4.261 4.340 -0.026 0.000 0.206 466 L C 2.152 178.836 176.870 -0.310 0.000 1.074 466 L CA 1.090 55.589 54.840 -0.568 0.000 0.745 466 L CB -0.577 40.559 42.059 -1.537 0.000 0.898 466 L HN 0.296 nan 8.230 nan 0.000 0.433 467 I N -0.073 120.354 120.570 -0.237 0.000 2.145 467 I HA -0.374 3.781 4.170 -0.026 0.000 0.244 467 I C 2.482 178.633 176.117 0.057 0.000 1.075 467 I CA 1.644 62.982 61.300 0.064 0.000 1.332 467 I CB -0.304 37.720 38.000 0.041 0.000 1.033 467 I HN 0.225 nan 8.210 nan 0.000 0.410 468 L N 0.019 121.240 121.223 -0.004 0.000 2.027 468 L HA -0.210 4.115 4.340 -0.026 0.000 0.206 468 L C 2.779 179.710 176.870 0.100 0.000 1.074 468 L CA 1.372 56.235 54.840 0.038 0.000 0.745 468 L CB -0.568 41.488 42.059 -0.005 0.000 0.898 468 L HN 0.183 nan 8.230 nan 0.000 0.433 469 R N 0.310 120.864 120.500 0.090 0.000 2.103 469 R HA -0.235 4.090 4.340 -0.026 0.000 0.242 469 R C 2.196 178.659 176.300 0.272 0.000 1.142 469 R CA 2.069 58.267 56.100 0.164 0.000 0.960 469 R CB -0.381 30.009 30.300 0.150 0.000 0.858 469 R HN 0.429 nan 8.270 nan 0.000 0.439 470 N N -0.395 118.471 118.700 0.278 0.000 2.300 470 N HA -0.204 4.521 4.740 -0.026 0.000 0.179 470 N C 1.800 177.348 175.510 0.063 0.000 1.016 470 N CA 0.832 53.924 53.050 0.070 0.000 0.876 470 N CB -0.164 38.213 38.487 -0.183 0.000 0.979 470 N HN 0.447 nan 8.380 nan 0.000 0.432 471 H N 0.429 119.514 119.070 0.025 0.000 2.389 471 H HA -0.096 4.445 4.556 -0.024 0.000 0.299 471 H C 1.581 176.921 175.328 0.020 0.000 1.081 471 H CA 1.629 57.684 56.048 0.013 0.000 1.345 471 H CB 0.241 30.011 29.762 0.014 0.000 1.393 471 H HN 0.364 nan 8.280 nan 0.000 0.520 472 N N 0.079 118.807 118.700 0.047 0.000 2.349 472 N HA -0.074 4.650 4.740 -0.026 0.000 0.180 472 N C -0.044 175.466 175.510 0.001 0.000 1.024 472 N CA 0.560 53.609 53.050 -0.001 0.000 0.869 472 N CB 0.572 39.100 38.487 0.069 0.000 1.022 472 N HN 0.216 nan 8.380 nan 0.000 0.433 473 E N 0.518 120.757 120.200 0.065 0.000 3.108 473 E HA 0.285 4.620 4.350 -0.026 0.000 0.228 473 E C -2.572 174.121 176.600 0.155 0.000 1.176 473 E CA -2.116 54.335 56.400 0.086 0.000 0.881 473 E CB 1.553 31.307 29.700 0.089 0.000 1.354 473 E HN 0.286 nan 8.360 nan 0.000 0.400 474 P HA -0.130 nan 4.420 nan 0.000 0.259 474 P C -0.370 176.955 177.300 0.042 0.000 1.163 474 P CA 0.739 63.816 63.100 -0.039 0.000 0.760 474 P CB 0.054 31.723 31.700 -0.052 0.000 0.762 475 F N 0.706 120.671 119.950 0.025 0.000 2.974 475 F HA 0.301 4.812 4.527 -0.027 0.000 0.357 475 F C 1.091 176.898 175.800 0.011 0.000 1.114 475 F CA -0.258 57.752 58.000 0.016 0.000 1.099 475 F CB -0.608 38.404 39.000 0.020 0.000 1.205 475 F HN -0.028 nan 8.300 nan 0.000 0.535 476 L N 2.257 123.261 121.223 -0.366 0.000 2.137 476 L HA -0.227 4.098 4.340 -0.026 0.000 0.213 476 L C 1.922 178.735 176.870 -0.095 0.000 1.085 476 L CA 2.237 56.933 54.840 -0.239 0.000 0.760 476 L CB -0.551 41.295 42.059 -0.354 0.000 0.893 476 L HN 0.449 nan 8.230 nan 0.000 0.434 477 D N -0.869 119.497 120.400 -0.057 0.000 2.336 477 D HA -0.112 4.513 4.640 -0.026 0.000 0.229 477 D C 1.607 177.922 176.300 0.025 0.000 1.061 477 D CA 0.230 54.223 54.000 -0.013 0.000 0.875 477 D CB 0.104 40.918 40.800 0.024 0.000 0.904 477 D HN 0.343 nan 8.370 nan 0.000 0.525 478 R N -0.165 120.367 120.500 0.054 0.000 2.437 478 R HA 0.347 4.672 4.340 -0.026 0.000 0.257 478 R C 0.501 176.828 176.300 0.044 0.000 0.927 478 R CA -0.301 55.829 56.100 0.050 0.000 1.078 478 R CB 0.968 31.311 30.300 0.072 0.000 1.161 478 R HN 0.117 nan 8.270 nan 0.000 0.529 479 I N 1.855 122.454 120.570 0.047 0.000 2.452 479 I HA 0.051 4.205 4.170 -0.026 0.000 0.287 479 I C -0.222 175.853 176.117 -0.070 0.000 1.079 479 I CA -0.160 61.151 61.300 0.018 0.000 1.387 479 I CB 1.218 39.228 38.000 0.017 0.000 1.404 479 I HN -0.230 nan 8.210 nan 0.000 0.522 480 V N 5.888 125.788 119.914 -0.022 0.000 2.435 480 V HA 0.448 4.553 4.120 -0.026 0.000 0.290 480 V C 0.148 176.172 176.094 -0.115 0.000 1.030 480 V CA -0.236 62.044 62.300 -0.034 0.000 0.881 480 V CB 1.727 33.650 31.823 0.167 0.000 0.983 480 V HN 0.784 nan 8.190 nan 0.000 0.445 481 T N 3.747 118.102 114.554 -0.332 0.000 2.883 481 T HA 0.757 5.092 4.350 -0.026 0.000 0.296 481 T C -0.982 173.505 174.700 -0.355 0.000 1.117 481 T CA -0.266 61.613 62.100 -0.368 0.000 1.006 481 T CB 1.417 69.965 68.868 -0.533 0.000 1.191 481 T HN 1.184 nan 8.240 nan 0.000 0.508 482 C N 1.958 121.088 119.300 -0.285 0.000 3.284 482 C HA 0.933 5.378 4.460 -0.026 0.000 0.338 482 C C -1.675 173.179 174.990 -0.227 0.000 1.237 482 C CA -0.782 58.009 59.018 -0.378 0.000 1.276 482 C CB 1.273 28.355 27.740 -1.097 0.000 1.601 482 C HN 0.925 nan 8.230 nan 0.000 0.494 483 D N -0.187 120.119 120.400 -0.158 0.000 2.692 483 D HA 0.578 5.202 4.640 -0.026 0.000 0.303 483 D C -1.437 174.987 176.300 0.208 0.000 1.278 483 D CA -0.139 53.879 54.000 0.031 0.000 0.852 483 D CB 2.276 43.125 40.800 0.081 0.000 1.375 483 D HN 0.829 nan 8.370 nan 0.000 0.453 484 E N 0.267 120.608 120.200 0.235 0.000 2.244 484 E HA 0.581 4.915 4.350 -0.026 0.000 0.266 484 E C -0.683 175.876 176.600 -0.069 0.000 0.914 484 E CA -0.813 55.633 56.400 0.076 0.000 0.794 484 E CB 2.798 32.429 29.700 -0.115 0.000 1.210 484 E HN 0.104 nan 8.360 nan 0.000 0.414 485 K N 1.813 121.983 120.400 -0.382 0.000 2.468 485 K HA 0.307 4.611 4.320 -0.026 0.000 0.252 485 K C -1.387 175.011 176.600 -0.336 0.000 0.932 485 K CA -0.752 55.210 56.287 -0.542 0.000 0.794 485 K CB 1.111 32.894 32.500 -1.196 0.000 1.241 485 K HN 0.548 nan 8.250 nan 0.000 0.428 486 W N 5.429 126.667 121.300 -0.103 0.000 2.368 486 W HA 0.197 4.843 4.660 -0.023 0.000 0.316 486 W C 0.275 176.763 176.519 -0.052 0.000 1.375 486 W CA -0.899 56.427 57.345 -0.032 0.000 1.261 486 W CB 0.536 30.013 29.460 0.029 0.000 1.298 486 W HN 0.209 nan 8.180 nan 0.000 0.539 487 I N 5.881 126.602 120.570 0.252 0.000 2.315 487 I HA 0.214 4.369 4.170 -0.026 0.000 0.291 487 I C 0.010 176.227 176.117 0.167 0.000 1.006 487 I CA -0.847 60.541 61.300 0.147 0.000 1.265 487 I CB 0.214 38.255 38.000 0.068 0.000 1.387 487 I HN 0.219 nan 8.210 nan 0.000 0.475 488 L N 6.111 127.430 121.223 0.160 0.000 2.326 488 L HA 0.230 4.554 4.340 -0.026 0.000 0.278 488 L C 0.902 177.910 176.870 0.229 0.000 1.092 488 L CA -0.521 54.420 54.840 0.169 0.000 0.810 488 L CB 0.543 42.657 42.059 0.091 0.000 1.153 488 L HN 0.499 nan 8.230 nan 0.000 0.439 489 Y N -0.050 120.326 120.300 0.128 0.000 2.403 489 Y HA -0.171 4.364 4.550 -0.025 0.000 0.291 489 Y C 0.880 176.792 175.900 0.021 0.000 1.143 489 Y CA 0.749 58.961 58.100 0.188 0.000 1.257 489 Y CB 0.167 38.682 38.460 0.092 0.000 0.984 489 Y HN 0.566 nan 8.280 nan 0.000 0.550 490 D N -0.663 119.785 120.400 0.081 0.000 2.469 490 D HA 0.175 4.800 4.640 -0.026 0.000 0.251 490 D C -1.197 175.044 176.300 -0.098 0.000 1.173 490 D CA -0.547 53.410 54.000 -0.072 0.000 0.882 490 D CB 0.209 40.982 40.800 -0.045 0.000 1.129 490 D HN 0.075 nan 8.370 nan 0.000 0.549 491 N N 3.353 121.944 118.700 -0.182 0.000 2.453 491 N HA 0.177 4.901 4.740 -0.026 0.000 0.270 491 N C -0.137 175.294 175.510 -0.133 0.000 1.195 491 N CA -0.593 52.371 53.050 -0.143 0.000 0.902 491 N CB 0.315 38.702 38.487 -0.166 0.000 1.186 491 N HN 0.243 nan 8.380 nan 0.000 0.510 515 P HA 0.259 nan 4.420 nan 0.000 0.286 515 P C -1.153 176.041 177.300 -0.177 0.000 1.293 515 P CA -0.396 62.512 63.100 -0.320 0.000 0.770 515 P CB 0.641 32.112 31.700 -0.380 0.000 1.206 516 K N 0.402 120.711 120.400 -0.152 0.000 2.156 516 K HA 0.589 4.894 4.320 -0.026 0.000 0.254 516 K C 0.034 176.759 176.600 0.208 0.000 0.950 516 K CA -0.553 55.652 56.287 -0.137 0.000 0.849 516 K CB 1.690 33.934 32.500 -0.427 0.000 1.100 516 K HN 0.726 nan 8.250 nan 0.000 0.434 517 K N -1.532 119.094 120.400 0.377 0.000 2.625 517 K HA 0.521 4.825 4.320 -0.026 0.000 0.284 517 K C -1.657 175.206 176.600 0.438 0.000 0.984 517 K CA -1.033 55.511 56.287 0.428 0.000 0.865 517 K CB 1.548 34.125 32.500 0.128 0.000 1.468 517 K HN 0.204 nan 8.250 nan 0.000 0.407 518 V N 2.158 122.289 119.914 0.362 0.000 2.638 518 V HA 0.526 4.630 4.120 -0.026 0.000 0.306 518 V C -1.049 175.279 176.094 0.390 0.000 1.052 518 V CA -0.883 61.639 62.300 0.369 0.000 0.885 518 V CB 1.833 33.743 31.823 0.146 0.000 0.999 518 V HN 0.904 nan 8.190 nan 0.000 0.424 519 M N 7.390 127.180 119.600 0.316 0.000 2.120 519 M HA 0.589 5.054 4.480 -0.026 0.000 0.354 519 M C -1.064 175.169 176.300 -0.112 0.000 1.287 519 M CA 0.116 55.331 55.300 -0.141 0.000 1.103 519 M CB 1.299 33.478 32.600 -0.702 0.000 1.623 519 M HN 0.649 nan 8.290 nan 0.000 0.471 520 V N 5.135 124.915 119.914 -0.223 0.000 2.630 520 V HA 0.697 4.801 4.120 -0.026 0.000 0.305 520 V C -0.627 175.293 176.094 -0.291 0.000 1.046 520 V CA -0.105 61.943 62.300 -0.419 0.000 0.934 520 V CB 2.333 33.703 31.823 -0.756 0.000 1.003 520 V HN 0.958 nan 8.190 nan 0.000 0.451 521 T N 7.382 121.775 114.554 -0.267 0.000 2.848 521 T HA 0.534 4.869 4.350 -0.026 0.000 0.285 521 T C -0.732 173.964 174.700 -0.006 0.000 0.995 521 T CA -0.107 61.945 62.100 -0.081 0.000 0.970 521 T CB 1.165 70.030 68.868 -0.006 0.000 0.976 521 T HN 0.699 nan 8.240 nan 0.000 0.441 522 I N 2.633 123.243 120.570 0.067 0.000 2.509 522 I HA 0.662 4.817 4.170 -0.026 0.000 0.293 522 I C -1.720 174.441 176.117 0.074 0.000 1.020 522 I CA -1.146 60.296 61.300 0.237 0.000 1.088 522 I CB 1.485 39.729 38.000 0.406 0.000 1.267 522 I HN 0.662 nan 8.210 nan 0.000 0.430 523 W N 8.422 129.900 121.300 0.298 0.000 2.538 523 W HA 0.548 5.193 4.660 -0.027 0.000 0.322 523 W C -0.998 175.714 176.519 0.323 0.000 1.028 523 W CA -0.281 57.214 57.345 0.250 0.000 1.228 523 W CB 1.083 30.641 29.460 0.164 0.000 1.356 523 W HN 0.441 nan 8.180 nan 0.000 0.452 524 W N 1.669 123.081 121.300 0.187 0.000 3.025 524 W HA 0.771 5.419 4.660 -0.020 0.000 0.343 524 W C -1.085 175.475 176.519 0.069 0.000 1.246 524 W CA -1.349 56.039 57.345 0.071 0.000 1.178 524 W CB 0.813 30.287 29.460 0.023 0.000 1.463 524 W HN 0.453 nan 8.180 nan 0.000 0.578 525 S N -0.385 115.384 115.700 0.115 0.000 2.720 525 S HA 0.666 5.121 4.470 -0.026 0.000 0.287 525 S C 0.546 175.261 174.600 0.192 0.000 1.168 525 S CA -0.027 58.141 58.200 -0.054 0.000 0.832 525 S CB 1.311 64.509 63.200 -0.004 0.000 1.166 525 S HN 1.297 nan 8.310 nan 0.000 0.493 526 A N 0.416 123.301 122.820 0.109 0.000 2.070 526 A HA 0.283 4.588 4.320 -0.026 0.000 0.220 526 A C 2.177 179.961 177.584 0.332 0.000 1.159 526 A CA 1.796 53.976 52.037 0.238 0.000 0.656 526 A CB -1.513 17.530 19.000 0.073 0.000 0.800 526 A HN 1.445 nan 8.150 nan 0.000 0.453 527 A N -1.493 121.460 122.820 0.221 0.000 2.014 527 A HA 0.438 4.743 4.320 -0.026 0.000 0.218 527 A C 1.437 179.118 177.584 0.162 0.000 1.163 527 A CA 1.733 53.881 52.037 0.184 0.000 0.652 527 A CB -0.596 18.472 19.000 0.113 0.000 0.808 527 A HN 1.916 nan 8.150 nan 0.000 0.449 528 G N -2.296 106.565 108.800 0.101 0.000 2.325 528 G HA2 0.333 4.278 3.960 -0.026 0.000 0.285 528 G HA3 0.333 4.278 3.960 -0.026 0.000 0.285 528 G C -0.911 173.733 174.900 -0.427 0.000 1.303 528 G CA -0.394 44.559 45.100 -0.244 0.000 0.970 528 G HN 0.880 nan 8.290 nan 0.000 0.490 529 L N 0.227 121.046 121.223 -0.673 0.000 2.467 529 L HA 0.652 4.977 4.340 -0.026 0.000 0.270 529 L C 1.122 178.002 176.870 0.017 0.000 1.205 529 L CA 0.530 55.209 54.840 -0.268 0.000 0.828 529 L CB 0.417 42.377 42.059 -0.167 0.000 1.101 529 L HN 0.592 nan 8.230 nan 0.000 0.479 530 I N 1.909 122.583 120.570 0.174 0.000 4.228 530 I HA 0.179 4.333 4.170 -0.026 0.000 0.298 530 I C -0.265 176.009 176.117 0.263 0.000 1.206 530 I CA -0.163 61.248 61.300 0.185 0.000 1.322 530 I CB 0.347 38.466 38.000 0.199 0.000 1.411 530 I HN 0.614 nan 8.210 nan 0.000 0.454 531 H N 0.774 119.983 119.070 0.231 0.000 3.120 531 H HA 0.242 4.783 4.556 -0.024 0.000 0.314 531 H C -2.068 173.496 175.328 0.393 0.000 1.151 531 H CA -0.507 55.636 56.048 0.160 0.000 1.404 531 H CB 1.519 31.252 29.762 -0.049 0.000 2.031 531 H HN 0.035 nan 8.280 nan 0.000 0.513 532 Y N 1.865 121.937 120.300 -0.380 0.000 2.576 532 Y HA 0.710 5.244 4.550 -0.026 0.000 0.346 532 Y C -1.110 174.371 175.900 -0.698 0.000 1.018 532 Y CA -0.624 57.236 58.100 -0.400 0.000 1.050 532 Y CB 1.768 40.171 38.460 -0.095 0.000 1.280 532 Y HN 0.640 nan 8.280 nan 0.000 0.474 533 S N 1.060 116.430 115.700 -0.550 0.000 2.588 533 S HA 0.801 5.256 4.470 -0.026 0.000 0.275 533 S C -1.735 172.543 174.600 -0.536 0.000 1.130 533 S CA -0.822 57.118 58.200 -0.434 0.000 0.855 533 S CB 1.452 64.556 63.200 -0.161 0.000 1.116 533 S HN 0.545 nan 8.310 nan 0.000 0.472 534 F N 0.437 120.347 119.950 -0.067 0.000 2.507 534 F HA 0.679 5.191 4.527 -0.024 0.000 0.327 534 F C -0.289 175.495 175.800 -0.026 0.000 1.068 534 F CA -0.997 56.961 58.000 -0.070 0.000 0.965 534 F CB 1.605 40.563 39.000 -0.071 0.000 1.192 534 F HN 0.549 nan 8.300 nan 0.000 0.476 535 L N 3.595 124.913 121.223 0.159 0.000 2.272 535 L HA 0.427 4.752 4.340 -0.026 0.000 0.289 535 L C -0.328 176.640 176.870 0.164 0.000 1.032 535 L CA -0.359 54.552 54.840 0.118 0.000 0.810 535 L CB 0.399 42.488 42.059 0.050 0.000 1.205 535 L HN 0.455 nan 8.230 nan 0.000 0.422 536 N N 5.843 124.627 118.700 0.140 0.000 2.458 536 N HA 0.114 4.839 4.740 -0.026 0.000 0.258 536 N C -2.375 173.228 175.510 0.156 0.000 1.219 536 N CA -0.993 52.138 53.050 0.135 0.000 0.902 536 N CB 0.364 38.911 38.487 0.100 0.000 1.076 536 N HN 0.391 nan 8.380 nan 0.000 0.455 537 P HA 0.002 nan 4.420 nan 0.000 0.258 537 P C 0.540 177.914 177.300 0.124 0.000 1.172 537 P CA 0.772 63.971 63.100 0.165 0.000 0.762 537 P CB 0.069 31.846 31.700 0.129 0.000 0.764 538 G N 2.585 111.468 108.800 0.139 0.000 2.248 538 G HA2 -0.217 3.728 3.960 -0.026 0.000 0.252 538 G HA3 -0.217 3.728 3.960 -0.026 0.000 0.252 538 G C 0.052 175.014 174.900 0.103 0.000 1.085 538 G CA -0.151 45.012 45.100 0.105 0.000 0.845 538 G HN 0.641 nan 8.290 nan 0.000 0.494 539 E N 0.426 120.702 120.200 0.126 0.000 4.230 539 E HA 0.220 4.555 4.350 -0.026 0.000 0.218 539 E C 0.307 176.970 176.600 0.105 0.000 1.140 539 E CA -0.262 56.199 56.400 0.102 0.000 1.405 539 E CB 0.045 29.801 29.700 0.093 0.000 1.193 539 E HN 0.178 nan 8.360 nan 0.000 0.423 540 T N 1.972 116.597 114.554 0.118 0.000 2.819 540 T HA -0.061 4.274 4.350 -0.026 0.000 0.282 540 T C 0.606 175.349 174.700 0.073 0.000 1.013 540 T CA 0.550 62.717 62.100 0.113 0.000 1.159 540 T CB 0.011 68.953 68.868 0.124 0.000 1.007 540 T HN 0.419 nan 8.240 nan 0.000 0.514 541 I N 4.168 124.756 120.570 0.030 0.000 2.638 541 I HA 0.316 4.470 4.170 -0.026 0.000 0.286 541 I C 0.758 176.902 176.117 0.045 0.000 1.088 541 I CA -0.147 61.151 61.300 -0.002 0.000 1.397 541 I CB 0.954 38.874 38.000 -0.133 0.000 1.414 541 I HN 0.744 nan 8.210 nan 0.000 0.566 542 T N 1.696 116.301 114.554 0.085 0.000 2.916 542 T HA 0.192 4.527 4.350 -0.026 0.000 0.292 542 T C 0.763 175.569 174.700 0.177 0.000 1.064 542 T CA -0.326 61.849 62.100 0.124 0.000 1.011 542 T CB 1.688 70.611 68.868 0.092 0.000 1.152 542 T HN 0.616 nan 8.240 nan 0.000 0.510 543 S N 0.128 115.926 115.700 0.163 0.000 2.387 543 S HA -0.160 4.295 4.470 -0.026 0.000 0.230 543 S C 1.595 176.304 174.600 0.183 0.000 1.035 543 S CA 2.124 60.427 58.200 0.171 0.000 1.014 543 S CB -0.671 62.589 63.200 0.100 0.000 0.836 543 S HN 0.814 nan 8.310 nan 0.000 0.466 544 E N 1.042 121.319 120.200 0.128 0.000 2.216 544 E HA -0.036 4.299 4.350 -0.026 0.000 0.192 544 E C 2.161 178.818 176.600 0.095 0.000 0.988 544 E CA 0.871 57.329 56.400 0.097 0.000 0.834 544 E CB -0.039 29.700 29.700 0.065 0.000 0.772 544 E HN 0.679 nan 8.360 nan 0.000 0.479 545 K N -0.397 120.071 120.400 0.113 0.000 2.137 545 K HA -0.075 4.229 4.320 -0.026 0.000 0.202 545 K C 1.866 178.541 176.600 0.125 0.000 1.052 545 K CA 0.820 57.162 56.287 0.093 0.000 0.961 545 K CB -0.448 32.101 32.500 0.082 0.000 0.741 545 K HN 0.094 nan 8.250 nan 0.000 0.452 546 Y N 2.706 123.051 120.300 0.076 0.000 2.128 546 Y HA -0.290 4.244 4.550 -0.026 0.000 0.284 546 Y C 2.667 178.614 175.900 0.078 0.000 1.154 546 Y CA 1.760 59.939 58.100 0.132 0.000 1.149 546 Y CB -0.512 38.083 38.460 0.225 0.000 0.976 546 Y HN 0.186 nan 8.280 nan 0.000 0.505 547 A N 0.006 122.949 122.820 0.205 0.000 1.903 547 A HA -0.370 3.935 4.320 -0.026 0.000 0.219 547 A C 2.129 179.673 177.584 -0.067 0.000 1.191 547 A CA 2.385 54.459 52.037 0.061 0.000 0.638 547 A CB -1.007 18.035 19.000 0.069 0.000 0.823 547 A HN 0.678 nan 8.150 nan 0.000 0.451 548 Q N -1.129 118.640 119.800 -0.051 0.000 2.030 548 Q HA -0.203 4.122 4.340 -0.026 0.000 0.204 548 Q C 2.212 178.085 176.000 -0.210 0.000 0.986 548 Q CA 1.540 57.280 55.803 -0.105 0.000 0.843 548 Q CB -0.207 28.498 28.738 -0.056 0.000 0.904 548 Q HN 0.628 nan 8.270 nan 0.000 0.420 549 E N 0.578 120.651 120.200 -0.212 0.000 2.065 549 E HA -0.242 4.093 4.350 -0.026 0.000 0.201 549 E C 2.026 178.218 176.600 -0.679 0.000 1.016 549 E CA 1.284 57.480 56.400 -0.339 0.000 0.818 549 E CB -0.449 29.131 29.700 -0.199 0.000 0.749 549 E HN 0.435 nan 8.360 nan 0.000 0.453 550 I N 1.315 121.471 120.570 -0.690 0.000 2.145 550 I HA -0.300 3.855 4.170 -0.026 0.000 0.244 550 I C 2.379 178.131 176.117 -0.608 0.000 1.075 550 I CA 1.538 62.360 61.300 -0.796 0.000 1.332 550 I CB -0.365 37.342 38.000 -0.488 0.000 1.033 550 I HN 0.048 nan 8.210 nan 0.000 0.410 551 D N 0.712 120.871 120.400 -0.402 0.000 2.178 551 D HA -0.186 4.438 4.640 -0.026 0.000 0.202 551 D C 2.046 178.162 176.300 -0.307 0.000 0.974 551 D CA 1.443 55.270 54.000 -0.288 0.000 0.841 551 D CB 0.130 40.819 40.800 -0.186 0.000 0.953 551 D HN 0.619 nan 8.370 nan 0.000 0.478 552 E N -0.278 119.684 120.200 -0.396 0.000 2.190 552 E HA -0.082 4.253 4.350 -0.026 0.000 0.191 552 E C 2.254 178.524 176.600 -0.550 0.000 0.978 552 E CA 0.031 56.186 56.400 -0.410 0.000 0.839 552 E CB -0.434 29.024 29.700 -0.403 0.000 0.787 552 E HN 0.089 nan 8.360 nan 0.000 0.473 553 M N 2.418 121.541 119.600 -0.795 0.000 2.082 553 M HA -0.220 4.245 4.480 -0.026 0.000 0.258 553 M C 1.862 177.919 176.300 -0.405 0.000 1.069 553 M CA 2.196 57.033 55.300 -0.771 0.000 1.102 553 M CB -0.847 31.026 32.600 -1.213 0.000 1.336 553 M HN 0.164 nan 8.290 nan 0.000 0.404 554 N N -0.153 118.336 118.700 -0.352 0.000 2.223 554 N HA -0.212 4.513 4.740 -0.026 0.000 0.185 554 N C 1.667 177.113 175.510 -0.106 0.000 1.016 554 N CA 1.715 54.683 53.050 -0.137 0.000 0.863 554 N CB -0.170 38.273 38.487 -0.073 0.000 0.983 554 N HN 0.390 nan 8.380 nan 0.000 0.429 555 Q N 0.493 120.198 119.800 -0.158 0.000 2.079 555 Q HA 0.024 4.349 4.340 -0.026 0.000 0.200 555 Q C 1.676 177.619 176.000 -0.096 0.000 0.974 555 Q CA 1.462 57.195 55.803 -0.116 0.000 0.840 555 Q CB 0.041 28.701 28.738 -0.131 0.000 0.898 555 Q HN 0.333 nan 8.270 nan 0.000 0.430 556 K N -0.026 120.300 120.400 -0.123 0.000 2.097 556 K HA -0.122 4.182 4.320 -0.026 0.000 0.206 556 K C 2.044 178.622 176.600 -0.036 0.000 1.049 556 K CA 0.885 57.128 56.287 -0.074 0.000 0.933 556 K CB -0.300 32.155 32.500 -0.075 0.000 0.717 556 K HN 0.299 nan 8.250 nan 0.000 0.442 557 L N 1.333 122.532 121.223 -0.039 0.000 1.994 557 L HA -0.261 4.064 4.340 -0.026 0.000 0.208 557 L C 2.577 179.442 176.870 -0.008 0.000 1.071 557 L CA 1.490 56.328 54.840 -0.003 0.000 0.745 557 L CB -0.257 41.813 42.059 0.019 0.000 0.892 557 L HN 0.250 nan 8.230 nan 0.000 0.431 558 Q N -0.375 119.414 119.800 -0.019 0.000 2.096 558 Q HA -0.278 4.047 4.340 -0.026 0.000 0.208 558 Q C 2.289 178.280 176.000 -0.017 0.000 0.993 558 Q CA 2.371 58.162 55.803 -0.020 0.000 0.862 558 Q CB -0.010 28.712 28.738 -0.027 0.000 0.915 558 Q HN 0.437 nan 8.270 nan 0.000 0.416 559 R N -0.176 120.313 120.500 -0.019 0.000 2.073 559 R HA -0.132 4.193 4.340 -0.026 0.000 0.234 559 R C 2.438 178.736 176.300 -0.004 0.000 1.134 559 R CA 1.350 57.443 56.100 -0.013 0.000 0.952 559 R CB -0.578 29.712 30.300 -0.016 0.000 0.850 559 R HN 0.306 nan 8.270 nan 0.000 0.433 560 L N 1.062 122.285 121.223 0.002 0.000 2.021 560 L HA -0.234 4.091 4.340 -0.026 0.000 0.215 560 L C 1.534 178.409 176.870 0.009 0.000 1.074 560 L CA 1.322 56.168 54.840 0.010 0.000 0.760 560 L CB -0.701 41.368 42.059 0.018 0.000 0.889 560 L HN 0.283 nan 8.230 nan 0.000 0.433 570 P HA 0.541 nan 4.420 nan 0.000 0.278 570 P C -0.525 176.637 177.300 -0.230 0.000 1.258 570 P CA -0.458 62.470 63.100 -0.286 0.000 0.811 570 P CB 1.152 32.582 31.700 -0.451 0.000 1.063 571 I N 1.050 121.589 120.570 -0.051 0.000 2.498 571 I HA 0.270 4.425 4.170 -0.026 0.000 0.290 571 I C -0.271 175.911 176.117 0.110 0.000 1.032 571 I CA -1.120 60.193 61.300 0.021 0.000 1.073 571 I CB 2.197 40.194 38.000 -0.006 0.000 1.251 571 I HN 0.204 nan 8.210 nan 0.000 0.426 572 L N 7.389 128.706 121.223 0.157 0.000 2.289 572 L HA 0.538 4.863 4.340 -0.026 0.000 0.285 572 L C -1.133 175.778 176.870 0.068 0.000 1.049 572 L CA -0.361 54.544 54.840 0.109 0.000 0.804 572 L CB 1.421 43.509 42.059 0.048 0.000 1.195 572 L HN 0.503 nan 8.230 nan 0.000 0.428 573 L N 6.762 128.010 121.223 0.041 0.000 2.319 573 L HA 0.656 4.981 4.340 -0.026 0.000 0.281 573 L C -0.949 175.964 176.870 0.072 0.000 1.005 573 L CA 0.142 55.022 54.840 0.067 0.000 0.828 573 L CB 0.594 42.675 42.059 0.038 0.000 1.227 573 L HN 0.868 nan 8.230 nan 0.000 0.415 574 H N 1.471 120.469 119.070 -0.120 0.000 2.948 574 H HA 0.398 4.940 4.556 -0.023 0.000 0.315 574 H C -1.592 173.634 175.328 -0.170 0.000 1.360 574 H CA -1.204 54.753 56.048 -0.152 0.000 1.125 574 H CB 0.705 30.424 29.762 -0.071 0.000 1.844 574 H HN 0.482 nan 8.280 nan 0.000 0.529 575 D N 0.458 120.650 120.400 -0.347 0.000 2.344 575 D HA 0.033 4.658 4.640 -0.026 0.000 0.253 575 D C 0.921 176.897 176.300 -0.540 0.000 1.255 575 D CA -0.162 53.653 54.000 -0.309 0.000 0.894 575 D CB 0.261 40.986 40.800 -0.125 0.000 1.067 575 D HN 0.585 nan 8.370 nan 0.000 0.492 576 N N 2.773 121.205 118.700 -0.445 0.000 2.467 576 N HA -0.067 4.657 4.740 -0.026 0.000 0.184 576 N C 0.496 175.848 175.510 -0.262 0.000 1.106 576 N CA -0.202 52.597 53.050 -0.419 0.000 0.892 576 N CB 0.324 38.687 38.487 -0.206 0.000 0.969 576 N HN 0.242 nan 8.380 nan 0.000 0.454 577 A N 1.002 123.691 122.820 -0.219 0.000 2.988 577 A HA 0.298 4.603 4.320 -0.026 0.000 0.288 577 A C 0.312 177.786 177.584 -0.182 0.000 1.385 577 A CA -0.571 51.360 52.037 -0.177 0.000 1.001 577 A CB -0.207 18.688 19.000 -0.176 0.000 1.071 577 A HN 0.166 nan 8.150 nan 0.000 0.608 578 R N -0.089 120.248 120.500 -0.272 0.000 2.892 578 R HA 0.410 4.735 4.340 -0.026 0.000 0.265 578 R C -1.720 174.349 176.300 -0.385 0.000 1.025 578 R CA -1.933 53.969 56.100 -0.331 0.000 0.982 578 R CB 1.420 31.426 30.300 -0.490 0.000 1.185 578 R HN 0.052 nan 8.270 nan 0.000 0.484 579 P HA -0.190 nan 4.420 nan 0.000 0.214 579 P C 0.585 177.781 177.300 -0.175 0.000 1.162 579 P CA 1.738 64.749 63.100 -0.147 0.000 0.879 579 P CB -0.079 31.623 31.700 0.003 0.000 0.786 580 H N -1.089 117.911 119.070 -0.117 0.000 2.560 580 H HA 0.123 4.663 4.556 -0.026 0.000 0.283 580 H C 0.433 175.626 175.328 -0.226 0.000 1.028 580 H CA -0.173 55.789 56.048 -0.143 0.000 1.221 580 H CB -1.394 28.270 29.762 -0.163 0.000 1.363 580 H HN -0.105 nan 8.280 nan 0.000 0.594 581 V N 1.272 120.923 119.914 -0.440 0.000 2.162 581 V HA 0.557 4.662 4.120 -0.026 0.000 0.255 581 V C 0.516 176.544 176.094 -0.109 0.000 1.304 581 V CA 0.153 62.302 62.300 -0.251 0.000 1.198 581 V CB -0.795 30.849 31.823 -0.299 0.000 1.333 581 V HN 0.714 nan 8.190 nan 0.000 0.493 582 A N 2.333 125.133 122.820 -0.033 0.000 2.507 582 A HA 0.677 4.982 4.320 -0.026 0.000 0.284 582 A C 0.871 178.471 177.584 0.028 0.000 1.281 582 A CA -0.395 51.639 52.037 -0.005 0.000 0.744 582 A CB 0.885 19.884 19.000 -0.002 0.000 1.332 582 A HN 0.318 nan 8.150 nan 0.000 0.454 583 Q N -0.105 119.710 119.800 0.025 0.000 2.118 583 Q HA -0.152 4.173 4.340 -0.026 0.000 0.211 583 Q C -1.044 174.981 176.000 0.042 0.000 0.998 583 Q CA 3.344 59.165 55.803 0.031 0.000 0.872 583 Q CB -1.421 27.331 28.738 0.024 0.000 0.925 583 Q HN 0.547 nan 8.270 nan 0.000 0.414 584 P HA -0.093 nan 4.420 nan 0.000 0.215 584 P C 1.134 178.479 177.300 0.075 0.000 1.157 584 P CA 2.035 65.169 63.100 0.057 0.000 0.863 584 P CB -0.314 31.426 31.700 0.065 0.000 0.787 585 T N 0.622 115.243 114.554 0.112 0.000 2.622 585 T HA -0.157 4.178 4.350 -0.026 0.000 0.266 585 T C 1.834 176.603 174.700 0.114 0.000 1.047 585 T CA 1.351 63.551 62.100 0.166 0.000 1.159 585 T CB -1.238 67.761 68.868 0.219 0.000 0.863 585 T HN 0.041 nan 8.240 nan 0.000 0.422 586 L N 0.641 121.919 121.223 0.092 0.000 2.043 586 L HA -0.218 4.107 4.340 -0.026 0.000 0.212 586 L C 2.934 179.836 176.870 0.054 0.000 1.075 586 L CA 1.477 56.360 54.840 0.073 0.000 0.752 586 L CB -0.660 41.433 42.059 0.056 0.000 0.891 586 L HN 0.274 nan 8.230 nan 0.000 0.432 587 Q N 0.449 120.277 119.800 0.046 0.000 2.030 587 Q HA -0.261 4.064 4.340 -0.026 0.000 0.204 587 Q C 2.163 178.180 176.000 0.028 0.000 0.986 587 Q CA 1.883 57.707 55.803 0.034 0.000 0.843 587 Q CB -0.039 28.717 28.738 0.030 0.000 0.904 587 Q HN 0.103 nan 8.270 nan 0.000 0.420 588 K N 0.099 120.514 120.400 0.025 0.000 1.991 588 K HA -0.134 4.170 4.320 -0.026 0.000 0.212 588 K C 1.857 178.454 176.600 -0.005 0.000 1.049 588 K CA 1.672 57.958 56.287 -0.002 0.000 0.932 588 K CB -0.704 31.784 32.500 -0.019 0.000 0.717 588 K HN 0.301 nan 8.250 nan 0.000 0.441 589 L N 0.747 121.966 121.223 -0.006 0.000 2.012 589 L HA -0.257 4.068 4.340 -0.026 0.000 0.210 589 L C 2.379 179.306 176.870 0.094 0.000 1.073 589 L CA 1.854 56.701 54.840 0.011 0.000 0.748 589 L CB -0.828 41.239 42.059 0.013 0.000 0.891 589 L HN 0.374 nan 8.230 nan 0.000 0.431 590 N N 0.339 119.078 118.700 0.066 0.000 2.043 590 N HA -0.295 4.430 4.740 -0.026 0.000 0.193 590 N C 1.815 177.357 175.510 0.053 0.000 1.037 590 N CA 1.988 55.074 53.050 0.059 0.000 0.851 590 N CB -0.178 38.333 38.487 0.040 0.000 1.027 590 N HN 0.354 nan 8.380 nan 0.000 0.422 591 E N -0.351 119.874 120.200 0.042 0.000 2.118 591 E HA -0.151 4.184 4.350 -0.026 0.000 0.195 591 E C 1.583 178.209 176.600 0.043 0.000 0.992 591 E CA 0.965 57.384 56.400 0.031 0.000 0.804 591 E CB -0.121 29.590 29.700 0.018 0.000 0.741 591 E HN 0.489 nan 8.360 nan 0.000 0.458 592 L N -0.716 120.554 121.223 0.079 0.000 2.591 592 L HA 0.183 4.508 4.340 -0.026 0.000 0.228 592 L C 1.246 178.209 176.870 0.154 0.000 1.133 592 L CA 0.411 55.328 54.840 0.129 0.000 0.880 592 L CB 0.407 42.574 42.059 0.179 0.000 1.033 592 L HN 0.390 nan 8.230 nan 0.000 0.450 593 G N -0.854 108.016 108.800 0.117 0.000 2.142 593 G HA2 -0.307 3.637 3.960 -0.026 0.000 0.225 593 G HA3 -0.307 3.637 3.960 -0.026 0.000 0.225 593 G C -0.285 174.613 174.900 -0.004 0.000 1.015 593 G CA -0.518 44.602 45.100 0.032 0.000 0.716 593 G HN 0.204 nan 8.290 nan 0.000 0.508 594 Y N 0.749 121.035 120.300 -0.024 0.000 2.341 594 Y HA 0.479 5.025 4.550 -0.006 0.000 0.340 594 Y C 0.781 176.668 175.900 -0.021 0.000 0.997 594 Y CA -0.722 57.363 58.100 -0.024 0.000 1.149 594 Y CB 1.077 39.521 38.460 -0.027 0.000 1.171 594 Y HN 0.329 nan 8.280 nan 0.000 0.494 595 E N 2.976 123.213 120.200 0.063 0.000 2.289 595 E HA 0.355 4.690 4.350 -0.026 0.000 0.278 595 E C -1.268 175.369 176.600 0.062 0.000 1.032 595 E CA -0.424 55.995 56.400 0.031 0.000 0.854 595 E CB 0.820 30.497 29.700 -0.038 0.000 1.046 595 E HN 0.405 nan 8.360 nan 0.000 0.409 596 V N 5.750 125.700 119.914 0.060 0.000 2.439 596 V HA 0.152 4.257 4.120 -0.026 0.000 0.282 596 V C 0.143 176.262 176.094 0.041 0.000 1.039 596 V CA -0.691 61.657 62.300 0.081 0.000 0.913 596 V CB 1.185 33.087 31.823 0.131 0.000 0.983 596 V HN 0.656 nan 8.190 nan 0.000 0.460 597 L N 8.675 129.925 121.223 0.045 0.000 2.380 597 L HA 0.429 4.754 4.340 -0.026 0.000 0.273 597 L C -2.075 174.827 176.870 0.053 0.000 1.138 597 L CA -1.045 53.797 54.840 0.003 0.000 0.832 597 L CB 0.651 42.729 42.059 0.032 0.000 1.124 597 L HN 0.460 nan 8.230 nan 0.000 0.454 598 P HA 0.084 nan 4.420 nan 0.000 0.264 598 P C -1.612 175.755 177.300 0.112 0.000 1.183 598 P CA 0.399 63.513 63.100 0.024 0.000 0.763 598 P CB 0.294 31.966 31.700 -0.047 0.000 0.807 599 H N 2.946 122.020 119.070 0.006 0.000 2.934 599 H HA 0.373 4.913 4.556 -0.026 0.000 0.340 599 H C -2.677 172.664 175.328 0.021 0.000 1.008 599 H CA -2.080 53.990 56.048 0.038 0.000 1.317 599 H CB 1.192 30.987 29.762 0.054 0.000 1.670 599 H HN 0.222 nan 8.280 nan 0.000 0.516 600 P HA 0.185 nan 4.420 nan 0.000 0.271 600 P C -2.703 174.372 177.300 -0.376 0.000 1.216 600 P CA -1.371 61.555 63.100 -0.289 0.000 0.771 600 P CB 0.550 32.161 31.700 -0.149 0.000 0.864 601 P HA -0.071 nan 4.420 nan 0.000 0.266 601 P C -0.439 176.802 177.300 -0.098 0.000 1.193 601 P CA 0.548 63.492 63.100 -0.261 0.000 0.770 601 P CB -0.278 31.276 31.700 -0.243 0.000 0.836 602 Y N -0.698 119.648 120.300 0.075 0.000 3.234 602 Y HA -0.206 4.329 4.550 -0.024 0.000 0.207 602 Y C 0.179 176.205 175.900 0.210 0.000 1.316 602 Y CA 0.275 58.466 58.100 0.152 0.000 1.309 602 Y CB -2.651 35.903 38.460 0.157 0.000 1.408 602 Y HN 0.178 nan 8.280 nan 0.000 0.544 603 S N -0.783 115.081 115.700 0.274 0.000 2.272 603 S HA 0.225 4.680 4.470 -0.026 0.000 0.207 603 S C -1.528 173.298 174.600 0.378 0.000 1.336 603 S CA -0.779 57.604 58.200 0.304 0.000 1.259 603 S CB 0.649 63.919 63.200 0.117 0.000 1.130 603 S HN 0.112 nan 8.310 nan 0.000 0.444 604 P HA -0.145 nan 4.420 nan 0.000 0.219 604 P C 1.121 178.579 177.300 0.264 0.000 1.146 604 P CA 1.125 64.366 63.100 0.234 0.000 0.808 604 P CB -0.055 31.724 31.700 0.130 0.000 0.779 605 D N -1.410 119.110 120.400 0.201 0.000 2.378 605 D HA -0.097 4.527 4.640 -0.026 0.000 0.222 605 D C 1.106 177.614 176.300 0.347 0.000 0.980 605 D CA 0.801 54.893 54.000 0.153 0.000 0.907 605 D CB -0.526 40.180 40.800 -0.157 0.000 0.899 605 D HN 0.171 nan 8.370 nan 0.000 0.527 606 L N -0.657 120.852 121.223 0.477 0.000 2.966 606 L HA 0.318 4.643 4.340 -0.026 0.000 0.262 606 L C -0.117 177.077 176.870 0.541 0.000 1.165 606 L CA -0.061 55.103 54.840 0.540 0.000 0.978 606 L CB 0.466 42.870 42.059 0.575 0.000 1.337 606 L HN -0.054 nan 8.230 nan 0.000 0.563 607 L N 0.799 122.275 121.223 0.423 0.000 2.276 607 L HA 0.340 4.665 4.340 -0.026 0.000 0.286 607 L C -1.337 175.454 176.870 -0.132 0.000 1.024 607 L CA -1.476 53.437 54.840 0.121 0.000 0.826 607 L CB 1.285 43.351 42.059 0.011 0.000 1.211 607 L HN -0.138 nan 8.230 nan 0.000 0.422 608 P HA -0.122 nan 4.420 nan 0.000 0.218 608 P C 1.403 178.534 177.300 -0.282 0.000 1.148 608 P CA 1.101 63.708 63.100 -0.822 0.000 0.822 608 P CB 0.192 31.772 31.700 -0.199 0.000 0.784 609 T N -1.043 113.508 114.554 -0.006 0.000 2.788 609 T HA -0.130 4.205 4.350 -0.026 0.000 0.268 609 T C 1.524 175.963 174.700 -0.435 0.000 1.044 609 T CA 1.774 63.769 62.100 -0.175 0.000 1.139 609 T CB -0.888 67.825 68.868 -0.257 0.000 0.867 609 T HN 0.281 nan 8.240 nan 0.000 0.454 610 N N 0.231 118.804 118.700 -0.213 0.000 2.251 610 N HA 0.020 4.744 4.740 -0.026 0.000 0.181 610 N C 1.644 177.190 175.510 0.059 0.000 1.019 610 N CA 0.822 53.879 53.050 0.012 0.000 0.862 610 N CB -0.164 38.389 38.487 0.111 0.000 0.992 610 N HN 0.686 nan 8.380 nan 0.000 0.429 611 Y N -2.166 118.181 120.300 0.078 0.000 2.523 611 Y HA 0.316 4.851 4.550 -0.026 0.000 0.279 611 Y C 1.883 177.826 175.900 0.072 0.000 1.139 611 Y CA 0.335 58.470 58.100 0.059 0.000 1.296 611 Y CB -0.091 38.409 38.460 0.067 0.000 1.045 611 Y HN 0.101 nan 8.280 nan 0.000 0.538 612 H N -0.361 118.590 119.070 -0.200 0.000 2.302 612 H HA 0.172 4.713 4.556 -0.025 0.000 0.252 612 H C 1.855 177.143 175.328 -0.066 0.000 1.017 612 H CA 1.564 57.534 56.048 -0.130 0.000 1.404 612 H CB -0.260 29.337 29.762 -0.276 0.000 1.394 612 H HN 0.003 nan 8.280 nan 0.000 0.560 613 V N 0.946 120.727 119.914 -0.222 0.000 2.214 613 V HA -0.240 3.865 4.120 -0.026 0.000 0.245 613 V C 2.204 178.383 176.094 0.141 0.000 1.047 613 V CA 2.119 64.359 62.300 -0.100 0.000 0.998 613 V CB -0.741 30.865 31.823 -0.363 0.000 0.633 613 V HN 0.353 nan 8.190 nan 0.000 0.446 614 F N 0.902 120.846 119.950 -0.010 0.000 2.307 614 F HA -0.142 4.370 4.527 -0.024 0.000 0.301 614 F C 2.328 178.086 175.800 -0.070 0.000 1.076 614 F CA 1.608 59.596 58.000 -0.020 0.000 1.383 614 F CB -0.950 38.054 39.000 0.007 0.000 1.055 614 F HN 0.264 nan 8.300 nan 0.000 0.526 615 K N -0.639 119.806 120.400 0.075 0.000 2.062 615 K HA -0.155 4.150 4.320 -0.026 0.000 0.205 615 K C 1.990 178.507 176.600 -0.139 0.000 1.051 615 K CA 1.371 57.616 56.287 -0.070 0.000 0.941 615 K CB -0.271 32.138 32.500 -0.152 0.000 0.719 615 K HN 0.186 nan 8.250 nan 0.000 0.440 616 H N 0.509 119.580 119.070 0.002 0.000 2.403 616 H HA -0.074 4.467 4.556 -0.026 0.000 0.298 616 H C 2.130 177.297 175.328 -0.269 0.000 1.059 616 H CA 1.174 57.222 56.048 -0.001 0.000 1.363 616 H CB -0.124 29.747 29.762 0.181 0.000 1.410 616 H HN 0.166 nan 8.280 nan 0.000 0.528 617 L N 1.818 122.797 121.223 -0.407 0.000 1.997 617 L HA -0.252 4.072 4.340 -0.026 0.000 0.216 617 L C 1.774 178.470 176.870 -0.290 0.000 1.074 617 L CA 1.672 56.019 54.840 -0.822 0.000 0.763 617 L CB -0.870 40.963 42.059 -0.377 0.000 0.890 617 L HN 0.107 nan 8.230 nan 0.000 0.434 618 N N 0.284 118.909 118.700 -0.125 0.000 2.037 618 N HA -0.223 4.502 4.740 -0.026 0.000 0.196 618 N C 1.576 177.062 175.510 -0.040 0.000 1.034 618 N CA 1.798 54.811 53.050 -0.061 0.000 0.861 618 N CB -0.822 37.638 38.487 -0.045 0.000 1.039 618 N HN 0.461 nan 8.380 nan 0.000 0.427 619 N N 0.205 118.897 118.700 -0.014 0.000 2.205 619 N HA -0.150 4.575 4.740 -0.026 0.000 0.186 619 N C 1.563 177.096 175.510 0.039 0.000 1.015 619 N CA 0.545 53.610 53.050 0.025 0.000 0.862 619 N CB -0.569 37.971 38.487 0.088 0.000 0.986 619 N HN 0.316 nan 8.380 nan 0.000 0.429 620 F N 1.028 120.893 119.950 -0.142 0.000 2.293 620 F HA 0.126 4.638 4.527 -0.024 0.000 0.297 620 F C 1.858 177.597 175.800 -0.101 0.000 1.089 620 F CA 0.659 58.578 58.000 -0.135 0.000 1.377 620 F CB 0.000 38.831 39.000 -0.282 0.000 1.051 620 F HN -0.073 nan 8.300 nan 0.000 0.511 621 L N -0.025 121.147 121.223 -0.085 0.000 2.341 621 L HA -0.023 4.301 4.340 -0.026 0.000 0.214 621 L C 0.967 177.737 176.870 -0.167 0.000 1.115 621 L CA 0.237 55.011 54.840 -0.110 0.000 0.820 621 L CB -0.598 41.474 42.059 0.022 0.000 0.944 621 L HN 0.094 nan 8.230 nan 0.000 0.452 622 Q N 0.501 120.218 119.800 -0.139 0.000 2.263 622 Q HA 0.114 4.439 4.340 -0.026 0.000 0.289 622 Q C 0.869 176.771 176.000 -0.164 0.000 1.061 622 Q CA 0.908 56.637 55.803 -0.124 0.000 0.927 622 Q CB 0.376 29.063 28.738 -0.085 0.000 1.154 622 Q HN 0.376 nan 8.270 nan 0.000 0.378 623 G N 3.380 112.084 108.800 -0.160 0.000 2.182 623 G HA2 -0.253 3.692 3.960 -0.026 0.000 0.248 623 G HA3 -0.253 3.692 3.960 -0.026 0.000 0.248 623 G C -0.586 174.171 174.900 -0.240 0.000 1.042 623 G CA 0.063 45.062 45.100 -0.169 0.000 0.775 623 G HN 0.509 nan 8.290 nan 0.000 0.501 624 K N -0.370 119.831 120.400 -0.332 0.000 2.345 624 K HA 0.557 4.861 4.320 -0.026 0.000 0.255 624 K C -0.081 176.096 176.600 -0.705 0.000 0.934 624 K CA -0.909 55.056 56.287 -0.537 0.000 0.801 624 K CB 2.232 34.332 32.500 -0.668 0.000 1.137 624 K HN 0.192 nan 8.250 nan 0.000 0.424 625 R N 3.547 123.637 120.500 -0.683 0.000 2.393 625 R HA 0.390 4.714 4.340 -0.026 0.000 0.315 625 R C -1.237 174.574 176.300 -0.816 0.000 0.952 625 R CA -0.407 55.325 56.100 -0.612 0.000 0.842 625 R CB 0.640 30.745 30.300 -0.325 0.000 1.163 625 R HN 0.440 nan 8.270 nan 0.000 0.450 626 F N 1.984 121.760 119.950 -0.289 0.000 2.507 626 F HA 0.399 4.911 4.527 -0.025 0.000 0.327 626 F C 1.263 176.896 175.800 -0.278 0.000 1.068 626 F CA -0.800 57.006 58.000 -0.322 0.000 0.965 626 F CB 1.569 40.454 39.000 -0.191 0.000 1.192 626 F HN 0.546 nan 8.300 nan 0.000 0.476 627 H N -0.038 119.238 119.070 0.343 0.000 2.426 627 H HA 0.154 4.695 4.556 -0.025 0.000 0.286 627 H C -0.191 175.324 175.328 0.310 0.000 0.990 627 H CA 0.361 56.559 56.048 0.251 0.000 1.237 627 H CB 0.062 29.904 29.762 0.133 0.000 1.466 627 H HN 0.517 nan 8.280 nan 0.000 0.525 628 N N 0.578 119.515 118.700 0.396 0.000 2.432 628 N HA 0.042 4.767 4.740 -0.026 0.000 0.292 628 N C 0.937 176.639 175.510 0.320 0.000 1.193 628 N CA -0.545 52.712 53.050 0.345 0.000 0.878 628 N CB 1.493 40.090 38.487 0.183 0.000 1.252 628 N HN 0.033 nan 8.380 nan 0.000 0.520 629 Q N -0.380 119.599 119.800 0.299 0.000 2.030 629 Q HA -0.309 4.016 4.340 -0.026 0.000 0.204 629 Q C 1.554 177.425 176.000 -0.215 0.000 0.986 629 Q CA 1.866 57.663 55.803 -0.010 0.000 0.843 629 Q CB -0.156 28.624 28.738 0.071 0.000 0.904 629 Q HN 0.718 nan 8.270 nan 0.000 0.420 630 Q N 0.489 120.220 119.800 -0.115 0.000 2.248 630 Q HA -0.216 4.109 4.340 -0.026 0.000 0.208 630 Q C 1.137 177.030 176.000 -0.177 0.000 0.984 630 Q CA 2.101 57.815 55.803 -0.148 0.000 0.875 630 Q CB -0.252 28.453 28.738 -0.055 0.000 0.910 630 Q HN 0.490 nan 8.270 nan 0.000 0.433 631 D N -0.846 119.461 120.400 -0.154 0.000 2.084 631 D HA -0.056 4.569 4.640 -0.026 0.000 0.196 631 D C 1.634 177.605 176.300 -0.549 0.000 0.985 631 D CA 1.529 55.426 54.000 -0.172 0.000 0.826 631 D CB -0.498 40.320 40.800 0.029 0.000 0.978 631 D HN 0.350 nan 8.370 nan 0.000 0.456 632 A N 1.244 123.530 122.820 -0.889 0.000 1.859 632 A HA -0.281 4.024 4.320 -0.026 0.000 0.218 632 A C 2.016 179.208 177.584 -0.654 0.000 1.209 632 A CA 2.187 53.457 52.037 -1.279 0.000 0.639 632 A CB -0.930 17.488 19.000 -0.969 0.000 0.835 632 A HN 0.312 nan 8.150 nan 0.000 0.450 633 E N -0.416 119.437 120.200 -0.577 0.000 2.147 633 E HA -0.222 4.113 4.350 -0.026 0.000 0.199 633 E C 1.787 178.337 176.600 -0.083 0.000 1.005 633 E CA 1.129 57.213 56.400 -0.526 0.000 0.810 633 E CB -0.304 28.810 29.700 -0.977 0.000 0.736 633 E HN 0.571 nan 8.360 nan 0.000 0.460 634 N N 0.221 118.845 118.700 -0.126 0.000 2.270 634 N HA -0.065 4.659 4.740 -0.026 0.000 0.181 634 N C 1.671 177.222 175.510 0.067 0.000 1.016 634 N CA 0.995 54.048 53.050 0.004 0.000 0.870 634 N CB 0.052 38.536 38.487 -0.005 0.000 0.979 634 N HN 0.137 nan 8.380 nan 0.000 0.431 635 A N 0.405 123.225 122.820 0.000 0.000 1.872 635 A HA -0.085 4.220 4.320 -0.026 0.000 0.214 635 A C 2.055 179.827 177.584 0.315 0.000 1.187 635 A CA 0.638 52.802 52.037 0.212 0.000 0.614 635 A CB -0.871 18.178 19.000 0.081 0.000 0.826 635 A HN 0.303 nan 8.150 nan 0.000 0.442 636 F N 0.940 120.930 119.950 0.067 0.000 2.026 636 F HA -0.267 4.244 4.527 -0.027 0.000 0.296 636 F C 2.649 178.451 175.800 0.004 0.000 1.133 636 F CA 2.519 60.570 58.000 0.084 0.000 1.188 636 F CB -0.435 38.662 39.000 0.160 0.000 0.968 636 F HN 0.413 nan 8.300 nan 0.000 0.476 637 Q N 0.505 120.463 119.800 0.263 0.000 2.181 637 Q HA -0.296 4.029 4.340 -0.026 0.000 0.205 637 Q C 2.170 178.129 176.000 -0.069 0.000 0.980 637 Q CA 1.959 57.797 55.803 0.058 0.000 0.862 637 Q CB -0.713 28.221 28.738 0.327 0.000 0.905 637 Q HN 0.767 nan 8.270 nan 0.000 0.429 638 E N -0.356 119.841 120.200 -0.005 0.000 2.077 638 E HA -0.210 4.125 4.350 -0.026 0.000 0.193 638 E C 1.774 178.224 176.600 -0.250 0.000 0.989 638 E CA 1.196 57.571 56.400 -0.042 0.000 0.800 638 E CB -0.317 29.448 29.700 0.108 0.000 0.746 638 E HN 0.495 nan 8.360 nan 0.000 0.452 639 F N 1.538 121.129 119.950 -0.597 0.000 2.084 639 F HA -0.183 4.328 4.527 -0.026 0.000 0.296 639 F C 2.235 177.581 175.800 -0.756 0.000 1.111 639 F CA 1.880 59.292 58.000 -0.979 0.000 1.224 639 F CB -0.645 37.584 39.000 -1.286 0.000 0.991 639 F HN 0.016 nan 8.300 nan 0.000 0.471 640 V N -1.042 118.335 119.914 -0.895 0.000 2.358 640 V HA -0.216 3.888 4.120 -0.026 0.000 0.246 640 V C 1.948 177.733 176.094 -0.516 0.000 1.047 640 V CA 2.243 64.051 62.300 -0.820 0.000 1.035 640 V CB -1.187 30.213 31.823 -0.704 0.000 0.658 640 V HN 0.455 nan 8.190 nan 0.000 0.452 641 E N 1.661 121.643 120.200 -0.363 0.000 2.204 641 E HA -0.099 4.235 4.350 -0.026 0.000 0.194 641 E C 2.140 178.602 176.600 -0.230 0.000 0.989 641 E CA 1.366 57.652 56.400 -0.189 0.000 0.824 641 E CB -0.209 29.443 29.700 -0.081 0.000 0.756 641 E HN 0.884 nan 8.360 nan 0.000 0.477 642 S N 0.394 115.874 115.700 -0.367 0.000 2.650 642 S HA 0.046 4.500 4.470 -0.026 0.000 0.219 642 S C 0.640 174.969 174.600 -0.452 0.000 0.960 642 S CA -0.079 57.911 58.200 -0.348 0.000 0.925 642 S CB 0.182 63.178 63.200 -0.340 0.000 0.775 642 S HN -0.011 nan 8.310 nan 0.000 0.525 643 Q N 2.863 122.344 119.800 -0.532 0.000 2.241 643 Q HA 0.413 4.738 4.340 -0.026 0.000 0.254 643 Q C 0.093 175.961 176.000 -0.220 0.000 0.917 643 Q CA -0.181 55.248 55.803 -0.623 0.000 0.919 643 Q CB 1.817 29.878 28.738 -1.128 0.000 1.237 643 Q HN 0.557 nan 8.270 nan 0.000 0.434 644 S N 0.306 115.908 115.700 -0.163 0.000 2.593 644 S HA 0.074 4.529 4.470 -0.026 0.000 0.269 644 S C 1.294 176.000 174.600 0.177 0.000 1.334 644 S CA 0.127 58.331 58.200 0.008 0.000 1.015 644 S CB 0.611 63.809 63.200 -0.003 0.000 0.912 644 S HN 0.698 nan 8.310 nan 0.000 0.541 645 T N -1.195 113.487 114.554 0.212 0.000 2.833 645 T HA -0.133 4.202 4.350 -0.026 0.000 0.269 645 T C 0.929 175.828 174.700 0.331 0.000 1.054 645 T CA 1.424 63.727 62.100 0.339 0.000 1.135 645 T CB -0.769 68.225 68.868 0.211 0.000 0.869 645 T HN 0.608 nan 8.240 nan 0.000 0.466 646 D N 0.589 121.100 120.400 0.185 0.000 2.221 646 D HA -0.034 4.590 4.640 -0.026 0.000 0.204 646 D C 1.367 177.809 176.300 0.237 0.000 0.982 646 D CA 0.538 54.634 54.000 0.160 0.000 0.857 646 D CB -0.491 40.338 40.800 0.049 0.000 0.934 646 D HN 0.510 nan 8.370 nan 0.000 0.475 647 F N -0.151 119.794 119.950 -0.009 0.000 2.163 647 F HA -0.181 4.331 4.527 -0.026 0.000 0.297 647 F C 1.781 177.514 175.800 -0.111 0.000 1.094 647 F CA 1.270 59.180 58.000 -0.150 0.000 1.290 647 F CB -0.319 38.385 39.000 -0.493 0.000 1.017 647 F HN -0.044 nan 8.300 nan 0.000 0.483 648 Y N -0.669 119.733 120.300 0.169 0.000 2.206 648 Y HA -0.207 4.329 4.550 -0.024 0.000 0.292 648 Y C 2.540 178.592 175.900 0.254 0.000 1.123 648 Y CA 1.487 59.684 58.100 0.162 0.000 1.142 648 Y CB -1.403 37.282 38.460 0.375 0.000 1.006 648 Y HN 0.323 nan 8.280 nan 0.000 0.518 649 W N 1.596 123.033 121.300 0.229 0.000 2.305 649 W HA -0.286 4.358 4.660 -0.027 0.000 0.308 649 W C 1.387 177.907 176.519 0.002 0.000 1.226 649 W CA 2.515 59.925 57.345 0.110 0.000 1.253 649 W CB -0.952 28.552 29.460 0.074 0.000 1.146 649 W HN 0.061 nan 8.180 nan 0.000 0.507 650 T N 0.765 115.403 114.554 0.140 0.000 2.777 650 T HA -0.064 4.270 4.350 -0.026 0.000 0.266 650 T C 2.018 176.473 174.700 -0.408 0.000 1.040 650 T CA 2.050 64.098 62.100 -0.086 0.000 1.141 650 T CB -0.988 67.900 68.868 0.033 0.000 0.868 650 T HN 0.337 nan 8.240 nan 0.000 0.444 651 G N 1.815 110.235 108.800 -0.633 0.000 2.440 651 G HA2 -0.168 3.777 3.960 -0.026 0.000 0.218 651 G HA3 -0.168 3.777 3.960 -0.026 0.000 0.218 651 G C 1.432 176.233 174.900 -0.165 0.000 1.154 651 G CA 0.548 45.220 45.100 -0.714 0.000 0.767 651 G HN 0.378 nan 8.290 nan 0.000 0.552 652 I N 1.246 121.742 120.570 -0.124 0.000 2.277 652 I HA -0.070 4.084 4.170 -0.026 0.000 0.243 652 I C 2.061 177.953 176.117 -0.374 0.000 1.094 652 I CA 0.835 61.991 61.300 -0.240 0.000 1.393 652 I CB -1.085 36.755 38.000 -0.268 0.000 1.078 652 I HN 0.193 nan 8.210 nan 0.000 0.417 653 N N 0.835 119.202 118.700 -0.555 0.000 2.550 653 N HA -0.161 4.564 4.740 -0.026 0.000 0.186 653 N C 1.553 176.816 175.510 -0.412 0.000 1.110 653 N CA 0.432 53.112 53.050 -0.615 0.000 0.912 653 N CB 0.057 37.921 38.487 -1.038 0.000 0.968 653 N HN 0.497 nan 8.380 nan 0.000 0.448 654 Q N 0.519 120.127 119.800 -0.321 0.000 2.472 654 Q HA 0.139 4.464 4.340 -0.026 0.000 0.208 654 Q C 2.019 177.812 176.000 -0.346 0.000 0.958 654 Q CA 0.048 55.704 55.803 -0.245 0.000 0.932 654 Q CB 0.226 28.885 28.738 -0.131 0.000 1.007 654 Q HN 0.364 nan 8.270 nan 0.000 0.508 655 L N -0.075 120.871 121.223 -0.463 0.000 2.012 655 L HA -0.252 4.072 4.340 -0.026 0.000 0.210 655 L C 2.029 178.234 176.870 -1.108 0.000 1.073 655 L CA 1.267 55.604 54.840 -0.839 0.000 0.748 655 L CB -0.379 41.032 42.059 -1.081 0.000 0.891 655 L HN 0.349 nan 8.230 nan 0.000 0.431 656 I N -0.594 119.504 120.570 -0.787 0.000 2.194 656 I HA -0.329 3.826 4.170 -0.026 0.000 0.246 656 I C 2.526 178.491 176.117 -0.253 0.000 1.093 656 I CA 1.517 62.580 61.300 -0.395 0.000 1.355 656 I CB -0.323 37.570 38.000 -0.178 0.000 1.046 656 I HN 0.262 nan 8.210 nan 0.000 0.413 657 S N 0.472 116.000 115.700 -0.286 0.000 2.402 657 S HA -0.091 4.364 4.470 -0.026 0.000 0.229 657 S C 1.988 176.403 174.600 -0.307 0.000 1.021 657 S CA 0.866 58.927 58.200 -0.231 0.000 0.974 657 S CB -0.283 62.797 63.200 -0.201 0.000 0.800 657 S HN 0.424 nan 8.310 nan 0.000 0.484 658 R N 0.062 120.322 120.500 -0.399 0.000 2.073 658 R HA 0.008 4.333 4.340 -0.026 0.000 0.229 658 R C 2.018 178.128 176.300 -0.317 0.000 1.120 658 R CA 1.030 56.867 56.100 -0.437 0.000 0.967 658 R CB -0.274 29.796 30.300 -0.382 0.000 0.862 658 R HN 0.451 nan 8.270 nan 0.000 0.436 659 W N 1.697 122.885 121.300 -0.187 0.000 2.335 659 W HA -0.166 4.477 4.660 -0.028 0.000 0.311 659 W C 2.278 178.653 176.519 -0.241 0.000 1.213 659 W CA 0.765 58.015 57.345 -0.158 0.000 1.274 659 W CB -1.072 28.331 29.460 -0.095 0.000 1.148 659 W HN 0.174 nan 8.180 nan 0.000 0.498 660 Q N 0.835 120.626 119.800 -0.015 0.000 2.096 660 Q HA -0.185 4.140 4.340 -0.026 0.000 0.204 660 Q C 2.137 178.015 176.000 -0.203 0.000 0.982 660 Q CA 2.084 57.824 55.803 -0.106 0.000 0.850 660 Q CB -0.538 28.142 28.738 -0.096 0.000 0.901 660 Q HN 0.165 nan 8.270 nan 0.000 0.422 661 K N -1.004 119.171 120.400 -0.374 0.000 2.147 661 K HA -0.131 4.174 4.320 -0.026 0.000 0.205 661 K C 2.263 178.562 176.600 -0.502 0.000 1.049 661 K CA 1.105 57.075 56.287 -0.529 0.000 0.936 661 K CB -0.405 31.527 32.500 -0.946 0.000 0.722 661 K HN 0.399 nan 8.250 nan 0.000 0.446 662 C N -0.112 118.899 119.300 -0.483 0.000 2.462 662 C HA -0.060 4.384 4.460 -0.026 0.000 0.278 662 C C 2.414 177.425 174.990 0.034 0.000 1.253 662 C CA 0.559 59.548 59.018 -0.048 0.000 1.713 662 C CB -0.718 27.087 27.740 0.109 0.000 2.049 662 C HN 0.288 nan 8.230 nan 0.000 0.477 663 V N 1.851 121.703 119.914 -0.104 0.000 2.252 663 V HA -0.240 3.865 4.120 -0.026 0.000 0.249 663 V C 2.262 178.432 176.094 0.126 0.000 1.056 663 V CA 2.721 64.904 62.300 -0.195 0.000 1.022 663 V CB -0.801 30.799 31.823 -0.372 0.000 0.641 663 V HN 0.545 nan 8.190 nan 0.000 0.445 664 D N -0.807 119.616 120.400 0.038 0.000 2.182 664 D HA -0.157 4.468 4.640 -0.026 0.000 0.201 664 D C 1.757 178.123 176.300 0.109 0.000 0.986 664 D CA 1.495 55.538 54.000 0.071 0.000 0.847 664 D CB -0.439 40.365 40.800 0.007 0.000 0.942 664 D HN 0.482 nan 8.370 nan 0.000 0.467 665 C N 1.057 120.433 119.300 0.127 0.000 2.578 665 C HA 0.100 4.544 4.460 -0.026 0.000 0.285 665 C C 0.653 175.739 174.990 0.160 0.000 1.297 665 C CA -0.666 58.441 59.018 0.148 0.000 1.690 665 C CB -1.659 26.205 27.740 0.206 0.000 1.773 665 C HN 0.338 nan 8.230 nan 0.000 0.594 666 N N 0.519 119.361 118.700 0.236 0.000 2.678 666 N HA -0.212 4.513 4.740 -0.026 0.000 0.249 666 N C 1.006 176.668 175.510 0.252 0.000 1.119 666 N CA 1.483 54.681 53.050 0.247 0.000 0.718 666 N CB -1.296 37.188 38.487 -0.006 0.000 1.060 666 N HN 0.868 nan 8.380 nan 0.000 0.552 667 G N -2.555 106.425 108.800 0.301 0.000 2.159 667 G HA2 -0.276 3.669 3.960 -0.026 0.000 0.227 667 G HA3 -0.276 3.669 3.960 -0.026 0.000 0.227 667 G C 0.214 175.165 174.900 0.086 0.000 0.986 667 G CA 0.340 45.572 45.100 0.219 0.000 0.651 667 G HN 0.483 nan 8.290 nan 0.000 0.523 668 S N -0.652 115.094 115.700 0.076 0.000 2.655 668 S HA 0.602 5.057 4.470 -0.026 0.000 0.265 668 S C 0.312 174.944 174.600 0.053 0.000 1.240 668 S CA -0.485 57.693 58.200 -0.036 0.000 0.986 668 S CB 0.464 63.667 63.200 0.005 0.000 0.985 668 S HN 0.298 nan 8.310 nan 0.000 0.562 669 Y N 1.131 121.467 120.300 0.061 0.000 2.497 669 Y HA 0.098 4.632 4.550 -0.026 0.000 0.334 669 Y C 1.031 176.924 175.900 -0.012 0.000 1.199 669 Y CA -0.289 57.765 58.100 -0.076 0.000 1.425 669 Y CB 0.155 38.542 38.460 -0.121 0.000 1.291 669 Y HN 0.676 nan 8.280 nan 0.000 0.562 670 F N -1.305 118.767 119.950 0.204 0.000 2.682 670 F HA 0.336 4.848 4.527 -0.026 0.000 0.308 670 F C -0.421 175.421 175.800 0.070 0.000 1.093 670 F CA -0.662 57.400 58.000 0.105 0.000 1.244 670 F CB 0.260 39.303 39.000 0.071 0.000 1.052 670 F HN 0.337 nan 8.300 nan 0.000 0.573 671 D N 0.000 120.271 120.400 -0.215 0.000 6.856 671 D HA 0.000 4.625 4.640 -0.026 0.000 0.175 671 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 671 D CB 0.000 40.737 40.800 -0.106 0.000 0.688 671 D HN 0.000 nan 8.370 nan 0.000 0.683