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 3bpz_1_A DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREK IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRI 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.300 176.300 0.001 0.000 2.045 443 D CA 0.000 54.006 54.000 0.011 0.000 0.868 443 D CB 0.000 40.812 40.800 0.020 0.000 0.688 444 S N -0.750 114.955 115.700 0.008 0.000 2.382 444 S HA -0.165 4.305 4.470 0.000 0.000 0.228 444 S C 2.352 176.927 174.600 -0.042 0.000 1.027 444 S CA 2.419 60.617 58.200 -0.004 0.000 0.991 444 S CB -0.556 62.653 63.200 0.014 0.000 0.823 444 S HN 1.542 nan 8.310 nan 0.000 0.469 445 S N 2.255 117.909 115.700 -0.077 0.000 2.406 445 S HA 0.003 4.473 4.470 0.000 0.000 0.228 445 S C 2.197 176.673 174.600 -0.207 0.000 1.020 445 S CA 0.819 58.860 58.200 -0.266 0.000 0.965 445 S CB -0.892 61.985 63.200 -0.539 0.000 0.798 445 S HN 0.791 nan 8.310 nan 0.000 0.488 446 R N 1.363 121.800 120.500 -0.105 0.000 2.075 446 R HA 0.178 4.519 4.340 0.000 0.000 0.232 446 R C 2.763 179.071 176.300 0.014 0.000 1.126 446 R CA 1.912 57.981 56.100 -0.052 0.000 0.963 446 R CB -2.033 28.240 30.300 -0.045 0.000 0.858 446 R HN 0.753 nan 8.270 nan 0.000 0.435 447 R N 0.725 121.223 120.500 -0.002 0.000 2.081 447 R HA -0.126 4.214 4.340 0.000 0.000 0.235 447 R C 2.243 178.547 176.300 0.007 0.000 1.131 447 R CA 2.020 58.127 56.100 0.011 0.000 0.960 447 R CB -1.244 29.055 30.300 -0.001 0.000 0.856 447 R HN 0.813 nan 8.270 nan 0.000 0.436 448 Q N -1.422 118.365 119.800 -0.023 0.000 2.061 448 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 448 Q C 2.110 178.093 176.000 -0.028 0.000 0.984 448 Q CA 2.285 58.061 55.803 -0.045 0.000 0.846 448 Q CB -0.354 28.329 28.738 -0.091 0.000 0.902 448 Q HN 0.800 nan 8.270 nan 0.000 0.421 449 Y N 0.613 120.838 120.300 -0.125 0.000 2.128 449 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 449 Y C 2.302 178.186 175.900 -0.027 0.000 1.154 449 Y CA 1.926 59.972 58.100 -0.089 0.000 1.149 449 Y CB -0.022 38.385 38.460 -0.089 0.000 0.976 449 Y HN 0.181 nan 8.280 nan 0.000 0.505 450 Q N 0.132 120.036 119.800 0.174 0.000 2.084 450 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 450 Q C 2.498 178.497 176.000 -0.003 0.000 0.978 450 Q CA 2.145 58.015 55.803 0.110 0.000 0.844 450 Q CB -0.789 28.022 28.738 0.122 0.000 0.898 450 Q HN 0.813 nan 8.270 nan 0.000 0.426 451 E N 1.497 121.681 120.200 -0.027 0.000 2.072 451 E HA -0.161 4.189 4.350 0.000 0.000 0.190 451 E C 1.878 178.414 176.600 -0.106 0.000 0.982 451 E CA 1.569 57.938 56.400 -0.053 0.000 0.803 451 E CB -0.319 29.356 29.700 -0.041 0.000 0.755 451 E HN 0.162 nan 8.360 nan 0.000 0.453 452 K N -0.606 119.709 120.400 -0.141 0.000 2.057 452 K HA -0.087 4.233 4.320 0.000 0.000 0.207 452 K C 1.937 178.359 176.600 -0.297 0.000 1.049 452 K CA 1.467 57.639 56.287 -0.192 0.000 0.931 452 K CB -0.779 31.606 32.500 -0.192 0.000 0.714 452 K HN 0.495 nan 8.250 nan 0.000 0.440 453 Y N 0.921 120.929 120.300 -0.488 0.000 2.242 453 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 453 Y C 2.196 177.913 175.900 -0.305 0.000 1.137 453 Y CA 2.668 60.428 58.100 -0.567 0.000 1.181 453 Y CB -0.458 37.592 38.460 -0.683 0.000 0.989 453 Y HN 0.136 nan 8.280 nan 0.000 0.527 454 K N 0.018 120.269 120.400 -0.249 0.000 2.103 454 K HA -0.199 4.122 4.320 0.000 0.000 0.207 454 K C 2.109 178.572 176.600 -0.229 0.000 1.048 454 K CA 2.192 58.358 56.287 -0.203 0.000 0.930 454 K CB -1.766 30.685 32.500 -0.083 0.000 0.716 454 K HN 0.611 nan 8.250 nan 0.000 0.444 455 Q N 0.315 119.988 119.800 -0.211 0.000 2.084 455 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 455 Q C 2.595 178.492 176.000 -0.173 0.000 0.978 455 Q CA 1.974 57.683 55.803 -0.156 0.000 0.844 455 Q CB -1.093 27.568 28.738 -0.129 0.000 0.898 455 Q HN 0.501 nan 8.270 nan 0.000 0.426 456 V N 1.296 121.004 119.914 -0.343 0.000 2.287 456 V HA -0.335 3.785 4.120 0.000 0.000 0.248 456 V C 2.380 178.313 176.094 -0.269 0.000 1.053 456 V CA 2.305 64.395 62.300 -0.350 0.000 1.027 456 V CB -0.746 30.675 31.823 -0.670 0.000 0.646 456 V HN 0.744 nan 8.190 nan 0.000 0.447 457 E N -0.257 119.656 120.200 -0.478 0.000 2.085 457 E HA -0.304 4.046 4.350 0.000 0.000 0.194 457 E C 2.340 178.898 176.600 -0.070 0.000 0.994 457 E CA 1.643 57.881 56.400 -0.269 0.000 0.801 457 E CB -0.180 29.354 29.700 -0.277 0.000 0.743 457 E HN 0.684 nan 8.360 nan 0.000 0.453 458 Q N -0.401 119.363 119.800 -0.059 0.000 2.119 458 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 458 Q C 1.937 177.991 176.000 0.089 0.000 0.972 458 Q CA 1.392 57.200 55.803 0.008 0.000 0.847 458 Q CB -0.243 28.482 28.738 -0.022 0.000 0.903 458 Q HN 0.366 nan 8.270 nan 0.000 0.433 459 Y N 0.960 121.261 120.300 0.002 0.000 2.128 459 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 459 Y C 2.013 178.056 175.900 0.238 0.000 1.154 459 Y CA 1.736 59.913 58.100 0.128 0.000 1.149 459 Y CB -0.035 38.485 38.460 0.100 0.000 0.976 459 Y HN 0.038 nan 8.280 nan 0.000 0.505 460 M N -1.184 118.582 119.600 0.277 0.000 2.159 460 M HA -0.214 4.266 4.480 0.000 0.000 0.263 460 M C 2.562 178.928 176.300 0.109 0.000 1.063 460 M CA 1.790 57.215 55.300 0.210 0.000 1.110 460 M CB -0.539 32.176 32.600 0.191 0.000 1.374 460 M HN 0.299 nan 8.290 nan 0.000 0.411 461 S N 0.383 116.129 115.700 0.078 0.000 2.368 461 S HA -0.155 4.315 4.470 0.000 0.000 0.225 461 S C 1.741 176.349 174.600 0.013 0.000 1.030 461 S CA 1.126 59.352 58.200 0.044 0.000 0.999 461 S CB -0.335 62.890 63.200 0.041 0.000 0.844 461 S HN 0.466 nan 8.310 nan 0.000 0.459 462 F N 2.126 121.978 119.950 -0.164 0.000 2.126 462 F HA -0.087 4.440 4.527 0.000 0.000 0.299 462 F C 2.199 177.762 175.800 -0.395 0.000 1.096 462 F CA 1.957 59.778 58.000 -0.299 0.000 1.255 462 F CB -0.377 38.378 39.000 -0.410 0.000 0.997 462 F HN 0.375 nan 8.300 nan 0.000 0.479 463 H N 0.458 119.400 119.070 -0.212 0.000 2.539 463 H HA 0.183 4.739 4.556 0.000 0.000 0.267 463 H C 1.399 176.625 175.328 -0.170 0.000 0.982 463 H CA 0.892 56.778 56.048 -0.271 0.000 1.146 463 H CB -0.519 29.075 29.762 -0.281 0.000 1.382 463 H HN 0.197 nan 8.280 nan 0.000 0.577 464 K N 0.807 121.175 120.400 -0.053 0.000 3.117 464 K HA -0.172 4.148 4.320 0.000 0.000 0.269 464 K C 0.242 176.860 176.600 0.029 0.000 1.098 464 K CA 0.873 57.142 56.287 -0.030 0.000 0.785 464 K CB -2.952 29.502 32.500 -0.076 0.000 1.242 464 K HN 0.367 nan 8.250 nan 0.000 0.491 465 L N -0.455 120.821 121.223 0.088 0.000 2.456 465 L HA 0.290 4.630 4.340 0.000 0.000 0.272 465 L C -1.526 175.424 176.870 0.134 0.000 1.189 465 L CA -1.965 52.960 54.840 0.143 0.000 0.846 465 L CB 0.508 42.741 42.059 0.289 0.000 1.111 465 L HN 0.191 nan 8.230 nan 0.000 0.475 466 P HA 0.007 nan 4.420 nan 0.000 0.270 466 P C 0.178 177.565 177.300 0.146 0.000 1.223 466 P CA -0.091 63.076 63.100 0.112 0.000 0.785 466 P CB 0.732 32.489 31.700 0.095 0.000 0.923 467 A N 2.578 125.460 122.820 0.103 0.000 1.908 467 A HA -0.234 4.086 4.320 0.000 0.000 0.218 467 A C 1.707 179.357 177.584 0.111 0.000 1.181 467 A CA 2.220 54.314 52.037 0.094 0.000 0.627 467 A CB -1.402 17.636 19.000 0.063 0.000 0.818 467 A HN 0.679 nan 8.150 nan 0.000 0.445 468 D N -1.268 119.205 120.400 0.122 0.000 2.144 468 D HA -0.181 4.459 4.640 0.000 0.000 0.200 468 D C 1.626 178.040 176.300 0.190 0.000 0.978 468 D CA 1.100 55.179 54.000 0.132 0.000 0.833 468 D CB -0.743 40.126 40.800 0.114 0.000 0.961 468 D HN 0.358 nan 8.370 nan 0.000 0.470 469 F N 1.726 121.722 119.950 0.076 0.000 2.134 469 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 469 F C 2.323 178.203 175.800 0.133 0.000 1.097 469 F CA 1.165 59.222 58.000 0.094 0.000 1.264 469 F CB -0.124 38.924 39.000 0.080 0.000 1.001 469 F HN -0.176 nan 8.300 nan 0.000 0.479 470 R N -0.396 120.174 120.500 0.116 0.000 2.091 470 R HA -0.249 4.091 4.340 0.000 0.000 0.238 470 R C 2.154 178.507 176.300 0.089 0.000 1.136 470 R CA 1.675 57.816 56.100 0.069 0.000 0.959 470 R CB -0.790 29.582 30.300 0.120 0.000 0.856 470 R HN 0.305 nan 8.270 nan 0.000 0.437 471 Q N 1.561 121.414 119.800 0.088 0.000 2.096 471 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 471 Q C 1.928 178.018 176.000 0.151 0.000 0.982 471 Q CA 1.861 57.726 55.803 0.102 0.000 0.850 471 Q CB -0.072 28.707 28.738 0.068 0.000 0.901 471 Q HN 0.209 nan 8.270 nan 0.000 0.422 472 K N -0.390 120.047 120.400 0.061 0.000 2.026 472 K HA -0.126 4.195 4.320 0.000 0.000 0.208 472 K C 1.975 178.611 176.600 0.059 0.000 1.048 472 K CA 1.603 57.915 56.287 0.042 0.000 0.929 472 K CB -0.222 32.261 32.500 -0.028 0.000 0.713 472 K HN 0.323 nan 8.250 nan 0.000 0.439 473 I N 0.528 121.047 120.570 -0.085 0.000 2.226 473 I HA -0.309 3.861 4.170 0.000 0.000 0.245 473 I C 2.692 179.087 176.117 0.463 0.000 1.100 473 I CA 1.299 62.672 61.300 0.121 0.000 1.374 473 I CB -0.641 37.348 38.000 -0.019 0.000 1.057 473 I HN 0.409 nan 8.210 nan 0.000 0.413 474 H N 1.726 120.979 119.070 0.306 0.000 2.289 474 H HA -0.238 4.318 4.556 0.000 0.000 0.296 474 H C 1.573 177.031 175.328 0.217 0.000 1.091 474 H CA 2.436 58.626 56.048 0.236 0.000 1.274 474 H CB -0.133 29.726 29.762 0.161 0.000 1.364 474 H HN 0.303 nan 8.280 nan 0.000 0.490 475 D N -0.265 120.375 120.400 0.400 0.000 2.144 475 D HA -0.148 4.492 4.640 0.000 0.000 0.200 475 D C 2.129 178.647 176.300 0.364 0.000 0.978 475 D CA 1.020 55.248 54.000 0.379 0.000 0.833 475 D CB -0.858 40.189 40.800 0.411 0.000 0.961 475 D HN 0.482 nan 8.370 nan 0.000 0.470 476 Y N 0.473 120.918 120.300 0.241 0.000 2.128 476 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 476 Y C 2.112 178.094 175.900 0.138 0.000 1.154 476 Y CA 1.623 59.827 58.100 0.172 0.000 1.149 476 Y CB -0.676 37.820 38.460 0.061 0.000 0.976 476 Y HN -0.041 nan 8.280 nan 0.000 0.505 477 Y N 0.963 121.320 120.300 0.096 0.000 2.165 477 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 477 Y C 2.529 178.482 175.900 0.088 0.000 1.155 477 Y CA 2.099 60.269 58.100 0.117 0.000 1.164 477 Y CB -0.339 38.211 38.460 0.149 0.000 0.978 477 Y HN 0.260 nan 8.280 nan 0.000 0.513 478 E N -1.025 119.230 120.200 0.092 0.000 2.051 478 E HA -0.236 4.114 4.350 0.000 0.000 0.192 478 E C 1.992 178.502 176.600 -0.150 0.000 0.991 478 E CA 1.346 57.712 56.400 -0.057 0.000 0.799 478 E CB -0.313 29.284 29.700 -0.172 0.000 0.748 478 E HN 0.655 nan 8.360 nan 0.000 0.449 479 H N -0.172 118.777 119.070 -0.202 0.000 2.389 479 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 479 H C 2.390 177.551 175.328 -0.278 0.000 1.081 479 H CA 1.333 57.226 56.048 -0.258 0.000 1.345 479 H CB 0.178 29.747 29.762 -0.322 0.000 1.393 479 H HN -0.038 nan 8.280 nan 0.000 0.520 480 R N 0.610 120.874 120.500 -0.393 0.000 2.075 480 R HA -0.100 4.240 4.340 0.000 0.000 0.226 480 R C 1.223 177.173 176.300 -0.584 0.000 1.114 480 R CA 1.463 57.160 56.100 -0.672 0.000 0.972 480 R CB -0.389 29.052 30.300 -1.433 0.000 0.869 480 R HN 0.234 nan 8.270 nan 0.000 0.437 481 Y N -0.062 120.209 120.300 -0.049 0.000 2.498 481 Y HA 0.319 4.869 4.550 -0.000 0.000 0.259 481 Y C 0.211 176.080 175.900 -0.052 0.000 1.086 481 Y CA 0.038 58.172 58.100 0.056 0.000 1.287 481 Y CB 0.266 38.879 38.460 0.255 0.000 1.146 481 Y HN 0.056 nan 8.280 nan 0.000 0.523 482 Q N -0.064 119.708 119.800 -0.046 0.000 2.481 482 Q HA -0.256 4.084 4.340 0.000 0.000 0.272 482 Q C 1.273 177.055 176.000 -0.363 0.000 1.157 482 Q CA 0.663 56.350 55.803 -0.192 0.000 0.935 482 Q CB -1.956 26.712 28.738 -0.118 0.000 1.338 482 Q HN 0.789 nan 8.270 nan 0.000 0.494 483 G N -2.682 105.624 108.800 -0.823 0.000 2.176 483 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 483 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 483 G C 0.023 174.440 174.900 -0.805 0.000 0.979 483 G CA 0.746 45.034 45.100 -1.353 0.000 0.641 483 G HN 0.867 nan 8.290 nan 0.000 0.530 484 K N -0.386 119.791 120.400 -0.371 0.000 2.426 484 K HA 0.948 5.268 4.320 0.000 0.000 0.251 484 K C -0.564 175.920 176.600 -0.193 0.000 0.941 484 K CA -0.226 55.922 56.287 -0.231 0.000 0.808 484 K CB 1.513 33.890 32.500 -0.205 0.000 1.265 484 K HN 0.511 nan 8.250 nan 0.000 0.432 485 M N 1.925 121.258 119.600 -0.446 0.000 2.457 485 M HA 0.744 5.224 4.480 0.000 0.000 0.300 485 M C -1.555 174.319 176.300 -0.709 0.000 1.141 485 M CA -0.737 54.319 55.300 -0.406 0.000 0.901 485 M CB 1.962 34.436 32.600 -0.209 0.000 1.687 485 M HN 0.652 nan 8.290 nan 0.000 0.449 486 F N -0.959 119.028 119.950 0.061 0.000 2.563 486 F HA 0.437 4.964 4.527 0.001 0.000 0.316 486 F C 0.583 176.409 175.800 0.043 0.000 1.076 486 F CA -0.933 57.096 58.000 0.048 0.000 0.921 486 F CB 1.343 40.375 39.000 0.052 0.000 1.209 486 F HN 0.679 nan 8.300 nan 0.000 0.462 487 D N 0.885 121.409 120.400 0.208 0.000 2.551 487 D HA 0.157 4.797 4.640 0.000 0.000 0.223 487 D C 0.981 177.368 176.300 0.146 0.000 1.144 487 D CA -0.007 54.075 54.000 0.137 0.000 1.025 487 D CB -0.090 40.764 40.800 0.090 0.000 1.085 487 D HN 0.849 nan 8.370 nan 0.000 0.506 488 E N 0.307 120.606 120.200 0.165 0.000 2.077 488 E HA -0.197 4.153 4.350 0.000 0.000 0.193 488 E C 0.978 177.625 176.600 0.078 0.000 0.989 488 E CA 1.407 57.879 56.400 0.121 0.000 0.800 488 E CB 0.199 29.982 29.700 0.139 0.000 0.746 488 E HN 0.496 nan 8.360 nan 0.000 0.452 489 D N 0.093 120.542 120.400 0.082 0.000 2.116 489 D HA -0.201 4.439 4.640 0.000 0.000 0.193 489 D C 2.212 178.539 176.300 0.046 0.000 0.998 489 D CA 1.800 55.836 54.000 0.060 0.000 0.836 489 D CB -0.654 40.182 40.800 0.061 0.000 0.951 489 D HN 0.351 nan 8.370 nan 0.000 0.449 490 S N 0.332 116.063 115.700 0.051 0.000 2.356 490 S HA -0.104 4.366 4.470 0.000 0.000 0.223 490 S C 2.180 176.800 174.600 0.032 0.000 1.032 490 S CA 1.062 59.286 58.200 0.040 0.000 1.005 490 S CB -0.541 62.685 63.200 0.045 0.000 0.867 490 S HN 0.139 nan 8.310 nan 0.000 0.449 491 I N 1.076 121.669 120.570 0.038 0.000 2.142 491 I HA -0.208 3.962 4.170 0.000 0.000 0.240 491 I C 2.208 178.327 176.117 0.003 0.000 1.078 491 I CA 1.027 62.338 61.300 0.018 0.000 1.343 491 I CB -0.335 37.671 38.000 0.009 0.000 1.046 491 I HN 0.316 nan 8.210 nan 0.000 0.405 492 L N 0.351 121.578 121.223 0.006 0.000 2.131 492 L HA -0.122 4.218 4.340 0.000 0.000 0.210 492 L C 2.618 179.489 176.870 0.001 0.000 1.092 492 L CA 1.394 56.233 54.840 -0.002 0.000 0.759 492 L CB -1.152 40.909 42.059 0.004 0.000 0.903 492 L HN 0.345 nan 8.230 nan 0.000 0.435 493 G N -0.413 108.393 108.800 0.010 0.000 2.471 493 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 493 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 493 G C 1.403 176.306 174.900 0.005 0.000 1.125 493 G CA 0.327 45.433 45.100 0.009 0.000 0.775 493 G HN 0.424 nan 8.290 nan 0.000 0.548 494 E N -0.517 119.685 120.200 0.003 0.000 2.371 494 E HA 0.155 4.506 4.350 0.000 0.000 0.194 494 E C 1.123 177.719 176.600 -0.006 0.000 1.012 494 E CA -0.293 56.107 56.400 0.000 0.000 0.860 494 E CB 0.099 29.800 29.700 0.001 0.000 0.811 494 E HN 0.378 nan 8.360 nan 0.000 0.502 495 L N 0.966 122.183 121.223 -0.010 0.000 2.744 495 L HA 0.203 4.543 4.340 0.000 0.000 0.218 495 L C 0.807 177.668 176.870 -0.014 0.000 1.190 495 L CA -0.585 54.245 54.840 -0.016 0.000 0.869 495 L CB 0.146 42.191 42.059 -0.024 0.000 1.652 495 L HN 0.119 nan 8.230 nan 0.000 0.519 496 N N -1.633 117.056 118.700 -0.017 0.000 2.619 496 N HA 0.268 5.008 4.740 0.000 0.000 0.294 496 N C 0.657 176.157 175.510 -0.017 0.000 1.279 496 N CA -0.297 52.744 53.050 -0.015 0.000 0.867 496 N CB 1.546 40.024 38.487 -0.015 0.000 1.329 496 N HN 0.528 nan 8.380 nan 0.000 0.557 497 G N 0.306 109.097 108.800 -0.015 0.000 2.480 497 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 497 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 497 G C -0.823 174.064 174.900 -0.022 0.000 1.200 497 G CA 1.024 46.114 45.100 -0.016 0.000 0.782 497 G HN 0.494 nan 8.290 nan 0.000 0.554 498 P HA -0.062 nan 4.420 nan 0.000 0.216 498 P C 2.048 179.329 177.300 -0.032 0.000 1.153 498 P CA 0.832 63.917 63.100 -0.024 0.000 0.858 498 P CB -0.117 31.571 31.700 -0.021 0.000 0.789 499 L N -1.368 119.835 121.223 -0.033 0.000 2.072 499 L HA -0.105 4.235 4.340 0.000 0.000 0.205 499 L C 2.672 179.516 176.870 -0.044 0.000 1.079 499 L CA 1.372 56.186 54.840 -0.042 0.000 0.752 499 L CB -0.600 41.433 42.059 -0.043 0.000 0.906 499 L HN -0.131 nan 8.230 nan 0.000 0.436 500 R N 0.165 120.643 120.500 -0.037 0.000 2.091 500 R HA -0.187 4.154 4.340 0.000 0.000 0.238 500 R C 2.176 178.449 176.300 -0.044 0.000 1.136 500 R CA 1.596 57.673 56.100 -0.037 0.000 0.959 500 R CB -0.294 29.988 30.300 -0.030 0.000 0.856 500 R HN 0.475 nan 8.270 nan 0.000 0.437 501 E N 0.280 120.453 120.200 -0.045 0.000 2.106 501 E HA -0.183 4.167 4.350 0.000 0.000 0.192 501 E C 2.441 179.011 176.600 -0.051 0.000 0.984 501 E CA 1.584 57.950 56.400 -0.056 0.000 0.806 501 E CB -0.068 29.602 29.700 -0.049 0.000 0.750 501 E HN 0.378 nan 8.360 nan 0.000 0.458 502 K N 1.290 121.666 120.400 -0.040 0.000 2.057 502 K HA -0.134 4.186 4.320 0.000 0.000 0.207 502 K C 1.839 178.435 176.600 -0.005 0.000 1.049 502 K CA 1.473 57.743 56.287 -0.028 0.000 0.931 502 K CB -0.975 31.498 32.500 -0.044 0.000 0.714 502 K HN 0.080 nan 8.250 nan 0.000 0.440 503 I N 0.007 120.562 120.570 -0.025 0.000 2.179 503 I HA -0.208 3.962 4.170 0.000 0.000 0.242 503 I C 2.479 178.607 176.117 0.018 0.000 1.088 503 I CA 1.169 62.467 61.300 -0.004 0.000 1.357 503 I CB -0.169 37.808 38.000 -0.039 0.000 1.051 503 I HN 0.219 nan 8.210 nan 0.000 0.409 504 V N 1.267 121.159 119.914 -0.037 0.000 2.343 504 V HA -0.260 3.860 4.120 0.000 0.000 0.247 504 V C 2.214 178.236 176.094 -0.120 0.000 1.051 504 V CA 2.031 64.278 62.300 -0.089 0.000 1.036 504 V CB -0.601 31.146 31.823 -0.125 0.000 0.654 504 V HN 0.441 nan 8.190 nan 0.000 0.451 505 N N -0.566 118.079 118.700 -0.092 0.000 2.120 505 N HA -0.184 4.556 4.740 0.000 0.000 0.188 505 N C 1.768 177.250 175.510 -0.047 0.000 1.024 505 N CA 1.989 54.978 53.050 -0.101 0.000 0.852 505 N CB -0.358 38.086 38.487 -0.071 0.000 1.003 505 N HN 0.598 nan 8.380 nan 0.000 0.424 506 F N 2.521 122.404 119.950 -0.112 0.000 2.113 506 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 506 F C 1.987 177.732 175.800 -0.092 0.000 1.103 506 F CA 1.171 59.117 58.000 -0.091 0.000 1.248 506 F CB -0.327 38.625 39.000 -0.080 0.000 0.999 506 F HN -0.044 nan 8.300 nan 0.000 0.475 507 N N -0.383 118.315 118.700 -0.004 0.000 2.223 507 N HA -0.159 4.581 4.740 0.000 0.000 0.185 507 N C 1.380 176.794 175.510 -0.160 0.000 1.016 507 N CA 1.502 54.500 53.050 -0.087 0.000 0.863 507 N CB -0.849 37.628 38.487 -0.017 0.000 0.983 507 N HN 0.286 nan 8.380 nan 0.000 0.429 508 C N 0.057 119.237 119.300 -0.199 0.000 2.688 508 C HA 0.323 4.783 4.460 0.000 0.000 0.297 508 C C 2.183 177.049 174.990 -0.206 0.000 1.308 508 C CA -0.941 57.936 59.018 -0.235 0.000 1.726 508 C CB -1.133 26.366 27.740 -0.403 0.000 1.982 508 C HN 0.351 nan 8.230 nan 0.000 0.604 509 R N 2.134 122.498 120.500 -0.228 0.000 2.094 509 R HA -0.196 4.144 4.340 0.000 0.000 0.239 509 R C 2.495 178.721 176.300 -0.123 0.000 1.137 509 R CA 2.567 58.546 56.100 -0.202 0.000 0.943 509 R CB -0.106 30.002 30.300 -0.320 0.000 0.850 509 R HN 0.543 nan 8.270 nan 0.000 0.433 510 K N 0.953 121.287 120.400 -0.110 0.000 2.062 510 K HA -0.026 4.294 4.320 0.000 0.000 0.205 510 K C 1.977 178.594 176.600 0.028 0.000 1.051 510 K CA 1.310 57.574 56.287 -0.038 0.000 0.941 510 K CB -1.045 31.433 32.500 -0.037 0.000 0.719 510 K HN 0.246 nan 8.250 nan 0.000 0.440 511 L N 0.817 122.064 121.223 0.041 0.000 1.990 511 L HA -0.196 4.144 4.340 0.000 0.000 0.213 511 L C 2.434 179.391 176.870 0.144 0.000 1.072 511 L CA 2.021 56.933 54.840 0.119 0.000 0.755 511 L CB -0.490 41.623 42.059 0.089 0.000 0.889 511 L HN 0.275 nan 8.230 nan 0.000 0.432 512 V N 0.354 120.292 119.914 0.041 0.000 2.295 512 V HA -0.290 3.830 4.120 0.000 0.000 0.246 512 V C 2.895 179.071 176.094 0.137 0.000 1.049 512 V CA 1.712 64.069 62.300 0.095 0.000 1.024 512 V CB -1.061 30.714 31.823 -0.080 0.000 0.648 512 V HN 0.605 nan 8.190 nan 0.000 0.447 513 A N 0.631 123.491 122.820 0.066 0.000 1.940 513 A HA -0.219 4.101 4.320 0.000 0.000 0.219 513 A C 2.475 180.108 177.584 0.082 0.000 1.176 513 A CA 2.251 54.323 52.037 0.058 0.000 0.631 513 A CB -0.719 18.294 19.000 0.023 0.000 0.814 513 A HN 0.713 nan 8.150 nan 0.000 0.446 514 S N -1.429 114.336 115.700 0.107 0.000 2.515 514 S HA 0.203 4.673 4.470 0.000 0.000 0.231 514 S C 0.622 175.298 174.600 0.126 0.000 0.987 514 S CA 0.358 58.626 58.200 0.115 0.000 0.936 514 S CB -0.334 62.949 63.200 0.138 0.000 0.766 514 S HN 0.440 nan 8.310 nan 0.000 0.528 515 M N 1.127 120.819 119.600 0.153 0.000 2.142 515 M HA 0.382 4.862 4.480 0.000 0.000 0.299 515 M C -2.474 173.875 176.300 0.081 0.000 0.960 515 M CA -2.124 53.251 55.300 0.126 0.000 0.920 515 M CB 2.211 34.917 32.600 0.176 0.000 1.541 515 M HN -0.158 nan 8.290 nan 0.000 0.429 516 P HA -0.187 nan 4.420 nan 0.000 0.216 516 P C 1.501 178.797 177.300 -0.008 0.000 1.150 516 P CA 0.933 64.042 63.100 0.015 0.000 0.843 516 P CB 0.120 31.815 31.700 -0.008 0.000 0.787 517 L N -1.448 119.730 121.223 -0.074 0.000 2.030 517 L HA -0.243 4.097 4.340 0.000 0.000 0.222 517 L C 1.999 178.830 176.870 -0.066 0.000 1.082 517 L CA 2.286 57.012 54.840 -0.189 0.000 0.785 517 L CB -1.294 40.523 42.059 -0.402 0.000 0.895 517 L HN -0.123 nan 8.230 nan 0.000 0.439 518 F N -0.804 119.216 119.950 0.117 0.000 2.317 518 F HA 0.254 4.781 4.527 0.000 0.000 0.290 518 F C 2.485 178.315 175.800 0.050 0.000 1.075 518 F CA 0.623 58.676 58.000 0.088 0.000 1.380 518 F CB -1.535 37.470 39.000 0.009 0.000 1.093 518 F HN 0.142 nan 8.300 nan 0.000 0.524 519 A N 0.324 123.272 122.820 0.214 0.000 1.978 519 A HA -0.219 4.101 4.320 0.000 0.000 0.220 519 A C 1.679 179.314 177.584 0.085 0.000 1.170 519 A CA 2.131 54.240 52.037 0.121 0.000 0.636 519 A CB -1.119 17.934 19.000 0.087 0.000 0.810 519 A HN 0.538 nan 8.150 nan 0.000 0.448 520 N N -0.968 117.777 118.700 0.075 0.000 2.280 520 N HA 0.385 5.125 4.740 0.000 0.000 0.192 520 N C 0.365 175.901 175.510 0.044 0.000 1.109 520 N CA 0.109 53.185 53.050 0.043 0.000 0.855 520 N CB 0.315 38.811 38.487 0.016 0.000 0.974 520 N HN 0.487 nan 8.380 nan 0.000 0.482 521 A N 0.482 123.355 122.820 0.088 0.000 2.242 521 A HA 0.187 4.507 4.320 0.000 0.000 0.304 521 A C -0.200 177.437 177.584 0.088 0.000 1.100 521 A CA -0.511 51.576 52.037 0.084 0.000 0.860 521 A CB 0.354 19.482 19.000 0.214 0.000 1.168 521 A HN 0.103 nan 8.150 nan 0.000 0.503 522 D N 0.192 120.631 120.400 0.066 0.000 2.520 522 D HA 0.084 4.725 4.640 0.000 0.000 0.243 522 D C -1.569 174.772 176.300 0.069 0.000 1.160 522 D CA -1.215 52.827 54.000 0.070 0.000 0.877 522 D CB 0.866 41.718 40.800 0.088 0.000 1.150 522 D HN 0.070 nan 8.370 nan 0.000 0.494 523 P HA -0.100 nan 4.420 nan 0.000 0.219 523 P C 0.578 177.858 177.300 -0.034 0.000 1.146 523 P CA 1.180 64.282 63.100 0.004 0.000 0.808 523 P CB 0.152 31.855 31.700 0.005 0.000 0.779 524 N N -1.590 117.110 118.700 0.000 0.000 2.244 524 N HA -0.131 4.609 4.740 0.000 0.000 0.183 524 N C 1.478 176.890 175.510 -0.164 0.000 1.016 524 N CA 0.358 53.413 53.050 0.008 0.000 0.866 524 N CB -0.566 38.023 38.487 0.169 0.000 0.980 524 N HN 0.082 nan 8.380 nan 0.000 0.430 525 F N 1.845 121.437 119.950 -0.597 0.000 2.113 525 F HA -0.113 4.414 4.527 0.000 0.000 0.297 525 F C 1.937 177.515 175.800 -0.370 0.000 1.103 525 F CA 0.927 58.358 58.000 -0.949 0.000 1.248 525 F CB -0.507 37.940 39.000 -0.923 0.000 0.999 525 F HN -0.236 nan 8.300 nan 0.000 0.475 526 V N 0.323 120.008 119.914 -0.381 0.000 2.287 526 V HA -0.347 3.773 4.120 0.000 0.000 0.248 526 V C 2.378 178.152 176.094 -0.533 0.000 1.053 526 V CA 2.512 64.518 62.300 -0.490 0.000 1.027 526 V CB -1.387 30.294 31.823 -0.236 0.000 0.646 526 V HN 0.458 nan 8.190 nan 0.000 0.447 527 T N 0.404 114.756 114.554 -0.337 0.000 2.720 527 T HA -0.190 4.160 4.350 0.000 0.000 0.268 527 T C 2.060 176.598 174.700 -0.270 0.000 1.037 527 T CA 1.682 63.623 62.100 -0.266 0.000 1.144 527 T CB -0.477 68.302 68.868 -0.148 0.000 0.864 527 T HN 0.588 nan 8.240 nan 0.000 0.444 528 A N 0.934 123.594 122.820 -0.267 0.000 1.902 528 A HA -0.072 4.248 4.320 0.000 0.000 0.217 528 A C 2.277 179.701 177.584 -0.266 0.000 1.181 528 A CA 1.847 53.773 52.037 -0.185 0.000 0.623 528 A CB -0.646 18.323 19.000 -0.052 0.000 0.818 528 A HN 0.422 nan 8.150 nan 0.000 0.443 529 M N -0.442 118.871 119.600 -0.479 0.000 2.123 529 M HA 0.036 4.516 4.480 0.000 0.000 0.263 529 M C 1.914 177.970 176.300 -0.406 0.000 1.069 529 M CA 1.323 56.363 55.300 -0.433 0.000 1.133 529 M CB -0.413 31.847 32.600 -0.567 0.000 1.356 529 M HN 0.387 nan 8.290 nan 0.000 0.415 530 L N -1.176 119.724 121.223 -0.539 0.000 2.079 530 L HA -0.255 4.085 4.340 0.000 0.000 0.210 530 L C 2.152 178.839 176.870 -0.304 0.000 1.081 530 L CA 1.561 56.097 54.840 -0.506 0.000 0.752 530 L CB -1.319 40.422 42.059 -0.529 0.000 0.896 530 L HN 0.320 nan 8.230 nan 0.000 0.433 531 T N -0.770 113.648 114.554 -0.227 0.000 2.881 531 T HA -0.121 4.229 4.350 0.000 0.000 0.270 531 T C 1.811 176.464 174.700 -0.079 0.000 1.068 531 T CA 0.965 62.988 62.100 -0.129 0.000 1.131 531 T CB -0.029 68.779 68.868 -0.100 0.000 0.871 531 T HN 0.164 nan 8.240 nan 0.000 0.479 532 K N 0.705 121.053 120.400 -0.087 0.000 2.365 532 K HA 0.226 4.547 4.320 0.000 0.000 0.197 532 K C 0.761 177.366 176.600 0.009 0.000 1.042 532 K CA 0.067 56.338 56.287 -0.027 0.000 0.987 532 K CB -0.236 32.254 32.500 -0.017 0.000 0.779 532 K HN 0.391 nan 8.250 nan 0.000 0.484 533 L N 1.859 123.070 121.223 -0.020 0.000 2.439 533 L HA 0.137 4.477 4.340 0.000 0.000 0.269 533 L C 0.602 177.605 176.870 0.220 0.000 1.179 533 L CA -0.089 54.804 54.840 0.088 0.000 0.828 533 L CB 0.203 42.243 42.059 -0.032 0.000 1.106 533 L HN -0.031 nan 8.230 nan 0.000 0.467 534 K N 3.334 123.909 120.400 0.291 0.000 2.358 534 K HA 0.396 4.716 4.320 0.000 0.000 0.260 534 K C -1.020 175.779 176.600 0.332 0.000 0.956 534 K CA -0.638 55.817 56.287 0.280 0.000 0.834 534 K CB 1.345 33.945 32.500 0.168 0.000 1.102 534 K HN 0.387 nan 8.250 nan 0.000 0.431 535 F N 2.424 122.443 119.950 0.114 0.000 2.495 535 F HA 0.356 4.883 4.527 0.000 0.000 0.365 535 F C 0.254 176.012 175.800 -0.070 0.000 1.090 535 F CA -0.007 57.888 58.000 -0.175 0.000 1.235 535 F CB 0.707 39.573 39.000 -0.222 0.000 1.119 535 F HN 0.690 nan 8.300 nan 0.000 0.562 536 E N 4.115 123.864 120.200 -0.752 0.000 2.314 536 E HA 0.502 4.852 4.350 0.000 0.000 0.272 536 E C -1.536 174.641 176.600 -0.705 0.000 0.884 536 E CA -1.036 55.054 56.400 -0.518 0.000 0.753 536 E CB 2.673 32.335 29.700 -0.064 0.000 1.213 536 E HN 0.322 nan 8.360 nan 0.000 0.432 537 V N 3.203 122.775 119.914 -0.571 0.000 2.495 537 V HA 0.489 4.609 4.120 0.000 0.000 0.298 537 V C -1.000 174.911 176.094 -0.305 0.000 1.031 537 V CA -0.608 61.499 62.300 -0.322 0.000 0.871 537 V CB 0.792 32.466 31.823 -0.247 0.000 0.988 537 V HN 0.524 nan 8.190 nan 0.000 0.432 538 F N 2.077 122.003 119.950 -0.040 0.000 2.522 538 F HA 0.594 5.121 4.527 0.000 0.000 0.324 538 F C 0.433 176.097 175.800 -0.226 0.000 1.077 538 F CA -0.598 57.353 58.000 -0.082 0.000 0.944 538 F CB 1.909 40.842 39.000 -0.112 0.000 1.175 538 F HN 0.382 nan 8.300 nan 0.000 0.468 539 Q N 2.254 121.968 119.800 -0.143 0.000 2.215 539 Q HA 0.392 4.732 4.340 0.000 0.000 0.256 539 Q C -2.505 173.266 176.000 -0.381 0.000 0.972 539 Q CA -2.189 53.266 55.803 -0.579 0.000 0.889 539 Q CB 1.226 29.706 28.738 -0.429 0.000 1.281 539 Q HN 0.213 nan 8.270 nan 0.000 0.456 540 P HA -0.099 nan 4.420 nan 0.000 0.261 540 P C 0.398 177.594 177.300 -0.173 0.000 1.183 540 P CA 1.421 64.373 63.100 -0.248 0.000 0.761 540 P CB 0.272 31.858 31.700 -0.191 0.000 0.785 541 G N 2.258 110.956 108.800 -0.170 0.000 2.213 541 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 541 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 541 G C -0.024 174.763 174.900 -0.188 0.000 0.991 541 G CA -0.344 44.653 45.100 -0.172 0.000 0.629 541 G HN 0.490 nan 8.290 nan 0.000 0.517 542 D N 0.313 120.641 120.400 -0.121 0.000 2.455 542 D HA 0.355 4.995 4.640 0.000 0.000 0.241 542 D C 0.236 176.469 176.300 -0.112 0.000 1.138 542 D CA 0.163 54.153 54.000 -0.017 0.000 0.877 542 D CB 0.203 41.093 40.800 0.150 0.000 1.187 542 D HN 0.268 nan 8.370 nan 0.000 0.451 543 Y N 2.016 122.285 120.300 -0.051 0.000 2.531 543 Y HA 0.083 4.633 4.550 -0.000 0.000 0.347 543 Y C 1.498 177.311 175.900 -0.144 0.000 1.024 543 Y CA -0.185 57.853 58.100 -0.102 0.000 1.306 543 Y CB 0.300 38.725 38.460 -0.059 0.000 1.149 543 Y HN 0.356 nan 8.280 nan 0.000 0.527 544 I N 2.875 123.315 120.570 -0.217 0.000 2.400 544 I HA -0.063 4.107 4.170 0.000 0.000 0.248 544 I C 0.326 176.332 176.117 -0.185 0.000 1.109 544 I CA 0.997 61.994 61.300 -0.506 0.000 1.425 544 I CB 0.172 37.614 38.000 -0.930 0.000 1.094 544 I HN 0.381 nan 8.210 nan 0.000 0.425 545 I N 0.297 120.827 120.570 -0.067 0.000 2.582 545 I HA 0.341 4.511 4.170 0.000 0.000 0.292 545 I C -0.488 175.683 176.117 0.090 0.000 1.066 545 I CA -0.620 60.709 61.300 0.049 0.000 1.053 545 I CB 2.204 40.255 38.000 0.085 0.000 1.241 545 I HN -0.041 nan 8.210 nan 0.000 0.421 546 R N 3.859 124.390 120.500 0.052 0.000 2.338 546 R HA 0.301 4.641 4.340 0.000 0.000 0.317 546 R C -0.415 175.887 176.300 0.003 0.000 0.968 546 R CA -0.771 55.330 56.100 0.001 0.000 0.849 546 R CB 1.828 32.051 30.300 -0.128 0.000 1.128 546 R HN 0.559 nan 8.270 nan 0.000 0.448 547 E N 1.046 121.254 120.200 0.013 0.000 2.502 547 E HA -0.047 4.303 4.350 0.000 0.000 0.261 547 E C 0.731 177.326 176.600 -0.008 0.000 0.974 547 E CA 1.378 57.782 56.400 0.007 0.000 0.936 547 E CB 0.344 30.049 29.700 0.009 0.000 0.926 547 E HN 0.800 nan 8.360 nan 0.000 0.459 548 G N 2.950 111.748 108.800 -0.002 0.000 2.205 548 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 548 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 548 G C 0.402 175.298 174.900 -0.007 0.000 0.980 548 G CA 0.613 45.709 45.100 -0.006 0.000 0.632 548 G HN 0.834 nan 8.290 nan 0.000 0.533 549 T N -0.832 113.718 114.554 -0.006 0.000 2.849 549 T HA 0.650 5.000 4.350 0.000 0.000 0.284 549 T C 0.751 175.454 174.700 0.006 0.000 1.004 549 T CA -0.587 61.511 62.100 -0.004 0.000 1.021 549 T CB 1.604 70.469 68.868 -0.004 0.000 1.013 549 T HN 0.486 nan 8.240 nan 0.000 0.527 550 I N 1.929 122.502 120.570 0.006 0.000 2.421 550 I HA 0.308 4.478 4.170 0.000 0.000 0.291 550 I C 1.256 177.380 176.117 0.012 0.000 1.089 550 I CA -0.179 61.126 61.300 0.007 0.000 1.354 550 I CB 0.120 38.123 38.000 0.005 0.000 1.413 550 I HN 0.884 nan 8.210 nan 0.000 0.513 551 G N 5.487 114.292 108.800 0.009 0.000 2.339 551 G HA2 0.369 4.329 3.960 0.000 0.000 0.287 551 G HA3 0.369 4.329 3.960 0.000 0.000 0.287 551 G C 0.302 175.191 174.900 -0.018 0.000 1.163 551 G CA -0.441 44.665 45.100 0.009 0.000 0.872 551 G HN 0.729 nan 8.290 nan 0.000 0.464 552 K N 1.102 121.490 120.400 -0.021 0.000 2.520 552 K HA 0.167 4.487 4.320 0.000 0.000 0.206 552 K C -0.028 176.518 176.600 -0.090 0.000 1.122 552 K CA 0.011 56.271 56.287 -0.046 0.000 1.045 552 K CB 1.014 33.505 32.500 -0.015 0.000 0.932 552 K HN 0.380 nan 8.250 nan 0.000 0.571 553 K N 1.380 121.704 120.400 -0.127 0.000 2.502 553 K HA 0.452 4.772 4.320 0.000 0.000 0.257 553 K C -0.855 175.519 176.600 -0.377 0.000 0.938 553 K CA -0.668 55.460 56.287 -0.265 0.000 0.819 553 K CB 2.397 34.711 32.500 -0.311 0.000 1.333 553 K HN -0.026 nan 8.250 nan 0.000 0.434 554 M N -0.283 118.995 119.600 -0.537 0.000 2.777 554 M HA 0.605 5.085 4.480 0.000 0.000 0.307 554 M C -1.483 174.284 176.300 -0.888 0.000 1.228 554 M CA -0.633 54.311 55.300 -0.594 0.000 0.871 554 M CB 1.439 33.702 32.600 -0.562 0.000 1.721 554 M HN 0.493 nan 8.290 nan 0.000 0.487 555 Y N 0.059 119.939 120.300 -0.700 0.000 2.457 555 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 555 Y C -1.553 173.939 175.900 -0.680 0.000 0.994 555 Y CA -0.583 57.133 58.100 -0.640 0.000 1.031 555 Y CB 1.893 39.773 38.460 -0.965 0.000 1.246 555 Y HN 0.542 nan 8.280 nan 0.000 0.449 556 F N 3.477 123.502 119.950 0.125 0.000 2.427 556 F HA 0.520 5.047 4.527 0.000 0.000 0.346 556 F C 0.008 175.994 175.800 0.311 0.000 1.120 556 F CA -0.812 57.350 58.000 0.271 0.000 1.033 556 F CB 1.012 40.229 39.000 0.362 0.000 1.126 556 F HN 0.245 nan 8.300 nan 0.000 0.462 557 I N 3.718 124.551 120.570 0.438 0.000 2.308 557 I HA 0.071 4.241 4.170 0.000 0.000 0.293 557 I C 1.183 177.534 176.117 0.390 0.000 1.078 557 I CA 0.113 61.637 61.300 0.374 0.000 1.292 557 I CB 1.171 39.357 38.000 0.309 0.000 1.423 557 I HN 0.804 nan 8.210 nan 0.000 0.493 558 Q N 4.672 124.722 119.800 0.417 0.000 2.020 558 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 558 Q C -0.115 176.111 176.000 0.377 0.000 0.974 558 Q CA 1.416 57.462 55.803 0.405 0.000 0.829 558 Q CB 0.405 29.420 28.738 0.461 0.000 0.894 558 Q HN 0.674 nan 8.270 nan 0.000 0.433 559 H N -1.766 117.435 119.070 0.218 0.000 3.042 559 H HA 0.526 5.082 4.556 0.000 0.000 0.345 559 H C -0.906 174.519 175.328 0.161 0.000 1.052 559 H CA 0.509 56.659 56.048 0.169 0.000 1.311 559 H CB 1.625 31.478 29.762 0.151 0.000 1.810 559 H HN 0.440 nan 8.280 nan 0.000 0.505 560 G N 1.411 110.046 108.800 -0.275 0.000 2.369 560 G HA2 0.325 4.285 3.960 0.000 0.000 0.307 560 G HA3 0.325 4.285 3.960 0.000 0.000 0.307 560 G C -2.116 172.721 174.900 -0.104 0.000 1.327 560 G CA -0.281 44.687 45.100 -0.220 0.000 0.963 560 G HN 0.621 nan 8.290 nan 0.000 0.590 561 V N 0.296 120.155 119.914 -0.091 0.000 2.588 561 V HA 0.765 4.885 4.120 0.000 0.000 0.304 561 V C 0.550 176.577 176.094 -0.112 0.000 1.042 561 V CA -0.308 61.945 62.300 -0.079 0.000 0.877 561 V CB 1.254 33.031 31.823 -0.077 0.000 0.996 561 V HN 1.685 nan 8.190 nan 0.000 0.425 562 V N 1.709 121.533 119.914 -0.150 0.000 2.881 562 V HA 0.828 4.949 4.120 0.000 0.000 0.316 562 V C -0.103 175.837 176.094 -0.258 0.000 1.070 562 V CA -0.449 61.695 62.300 -0.261 0.000 0.976 562 V CB 2.169 33.718 31.823 -0.456 0.000 1.038 562 V HN 0.735 nan 8.190 nan 0.000 0.446 563 S N 2.128 117.660 115.700 -0.280 0.000 2.456 563 S HA 0.664 5.134 4.470 0.000 0.000 0.316 563 S C -0.412 174.025 174.600 -0.271 0.000 1.089 563 S CA -0.494 57.566 58.200 -0.233 0.000 1.101 563 S CB 1.344 64.426 63.200 -0.197 0.000 0.995 563 S HN 0.758 nan 8.310 nan 0.000 0.468 564 V N 4.786 124.561 119.914 -0.231 0.000 2.370 564 V HA 0.530 4.650 4.120 0.000 0.000 0.279 564 V C -0.595 175.418 176.094 -0.136 0.000 1.029 564 V CA -0.597 61.576 62.300 -0.211 0.000 0.870 564 V CB 1.091 32.800 31.823 -0.191 0.000 0.984 564 V HN 0.670 nan 8.190 nan 0.000 0.451 565 L N 5.099 126.255 121.223 -0.111 0.000 2.482 565 L HA 0.598 4.938 4.340 0.000 0.000 0.269 565 L C -0.041 176.804 176.870 -0.041 0.000 0.967 565 L CA 0.241 55.039 54.840 -0.071 0.000 0.851 565 L CB 2.220 44.237 42.059 -0.070 0.000 1.242 565 L HN 0.644 nan 8.230 nan 0.000 0.404 566 T N 4.079 118.614 114.554 -0.032 0.000 2.771 566 T HA 0.510 4.860 4.350 0.000 0.000 0.291 566 T C 0.265 174.958 174.700 -0.013 0.000 0.954 566 T CA -0.114 61.976 62.100 -0.017 0.000 1.045 566 T CB 0.769 69.628 68.868 -0.015 0.000 0.917 566 T HN 0.802 nan 8.240 nan 0.000 0.484 567 K N 1.448 121.844 120.400 -0.005 0.000 2.491 567 K HA 0.411 4.731 4.320 0.000 0.000 0.279 567 K C 1.516 178.111 176.600 -0.007 0.000 1.026 567 K CA 0.245 56.530 56.287 -0.004 0.000 1.070 567 K CB -1.126 31.374 32.500 0.001 0.000 0.887 567 K HN 1.320 nan 8.250 nan 0.000 0.481 568 G N 1.181 109.976 108.800 -0.009 0.000 2.217 568 G HA2 -0.233 3.728 3.960 0.000 0.000 0.246 568 G HA3 -0.233 3.728 3.960 0.000 0.000 0.246 568 G C 0.384 175.276 174.900 -0.012 0.000 0.990 568 G CA 0.346 45.440 45.100 -0.010 0.000 0.627 568 G HN 0.834 nan 8.290 nan 0.000 0.522 569 N N 0.463 119.154 118.700 -0.015 0.000 2.530 569 N HA 0.607 5.347 4.740 0.000 0.000 0.283 569 N C 0.283 175.779 175.510 -0.023 0.000 1.238 569 N CA 0.045 53.084 53.050 -0.018 0.000 0.971 569 N CB 0.683 39.159 38.487 -0.019 0.000 1.195 569 N HN 0.511 nan 8.380 nan 0.000 0.583 570 K N 0.789 121.174 120.400 -0.025 0.000 2.249 570 K HA 0.109 4.429 4.320 0.000 0.000 0.280 570 K C 0.037 176.613 176.600 -0.040 0.000 1.033 570 K CA -0.338 55.931 56.287 -0.030 0.000 0.946 570 K CB 0.384 32.867 32.500 -0.027 0.000 1.005 570 K HN 0.627 nan 8.250 nan 0.000 0.469 571 E N 1.506 121.678 120.200 -0.047 0.000 2.392 571 E HA 0.318 4.668 4.350 0.000 0.000 0.264 571 E C -0.159 176.403 176.600 -0.064 0.000 1.024 571 E CA -0.157 56.205 56.400 -0.063 0.000 0.903 571 E CB 0.336 29.995 29.700 -0.069 0.000 0.963 571 E HN 0.595 nan 8.360 nan 0.000 0.432 572 M N 2.247 121.800 119.600 -0.079 0.000 2.691 572 M HA 0.577 5.057 4.480 0.000 0.000 0.293 572 M C -1.525 174.716 176.300 -0.098 0.000 1.259 572 M CA -0.813 54.442 55.300 -0.075 0.000 0.827 572 M CB 1.734 34.296 32.600 -0.063 0.000 1.753 572 M HN -0.022 nan 8.290 nan 0.000 0.465 573 K N 1.529 121.877 120.400 -0.086 0.000 2.259 573 K HA 0.802 5.122 4.320 0.000 0.000 0.252 573 K C -1.428 175.122 176.600 -0.083 0.000 0.936 573 K CA -0.333 55.896 56.287 -0.096 0.000 0.810 573 K CB 1.877 34.332 32.500 -0.075 0.000 1.143 573 K HN 0.868 nan 8.250 nan 0.000 0.427 574 L N 0.896 122.062 121.223 -0.095 0.000 2.370 574 L HA 0.530 4.870 4.340 0.000 0.000 0.266 574 L C 0.134 176.997 176.870 -0.012 0.000 1.002 574 L CA -0.511 54.303 54.840 -0.043 0.000 0.818 574 L CB 2.202 44.246 42.059 -0.025 0.000 1.325 574 L HN 0.837 nan 8.230 nan 0.000 0.418 575 S N -1.109 114.609 115.700 0.030 0.000 2.998 575 S HA 0.441 4.911 4.470 0.000 0.000 0.321 575 S C -1.429 173.233 174.600 0.104 0.000 1.171 575 S CA -1.143 57.086 58.200 0.048 0.000 0.882 575 S CB 0.870 64.082 63.200 0.019 0.000 1.301 575 S HN 0.494 nan 8.310 nan 0.000 0.629 576 D N 1.228 121.701 120.400 0.120 0.000 2.658 576 D HA 0.402 5.042 4.640 0.000 0.000 0.230 576 D C 1.338 177.736 176.300 0.164 0.000 1.118 576 D CA 2.320 56.427 54.000 0.180 0.000 0.848 576 D CB -0.430 40.496 40.800 0.210 0.000 1.160 576 D HN 1.218 nan 8.370 nan 0.000 0.497 577 G N 1.297 110.223 108.800 0.210 0.000 2.176 577 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 577 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 577 G C 0.465 175.465 174.900 0.166 0.000 0.979 577 G CA 0.289 45.508 45.100 0.199 0.000 0.641 577 G HN 0.558 nan 8.290 nan 0.000 0.530 578 S N -0.380 115.414 115.700 0.156 0.000 2.690 578 S HA 0.824 5.294 4.470 0.000 0.000 0.291 578 S C -0.334 174.379 174.600 0.187 0.000 1.138 578 S CA -0.101 58.144 58.200 0.074 0.000 1.013 578 S CB 1.178 64.408 63.200 0.050 0.000 1.053 578 S HN 0.986 nan 8.310 nan 0.000 0.539 579 Y N -0.187 120.166 120.300 0.087 0.000 2.605 579 Y HA 0.880 5.430 4.550 0.000 0.000 0.343 579 Y C -0.949 174.955 175.900 0.008 0.000 1.036 579 Y CA -2.125 55.908 58.100 -0.111 0.000 1.065 579 Y CB 0.629 38.815 38.460 -0.458 0.000 1.288 579 Y HN 0.651 nan 8.280 nan 0.000 0.481 580 F N -2.033 118.022 119.950 0.175 0.000 2.686 580 F HA 0.770 5.297 4.527 0.000 0.000 0.311 580 F C 0.408 176.266 175.800 0.097 0.000 1.128 580 F CA -1.256 56.814 58.000 0.117 0.000 0.946 580 F CB 1.666 40.686 39.000 0.033 0.000 1.336 580 F HN 1.086 nan 8.300 nan 0.000 0.457 581 G N 0.515 109.479 108.800 0.272 0.000 2.175 581 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 581 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 581 G C 0.806 175.671 174.900 -0.059 0.000 0.982 581 G CA 0.366 45.542 45.100 0.126 0.000 0.641 581 G HN 1.118 nan 8.290 nan 0.000 0.527 582 E N 0.948 121.124 120.200 -0.039 0.000 2.204 582 E HA -0.043 4.307 4.350 0.000 0.000 0.194 582 E C 2.434 178.974 176.600 -0.100 0.000 0.989 582 E CA 1.123 57.435 56.400 -0.147 0.000 0.824 582 E CB -0.392 29.355 29.700 0.079 0.000 0.756 582 E HN 0.617 nan 8.360 nan 0.000 0.477 583 I N 0.920 121.490 120.570 -0.001 0.000 2.179 583 I HA -0.283 3.887 4.170 0.000 0.000 0.242 583 I C 2.479 178.581 176.117 -0.025 0.000 1.088 583 I CA 1.257 62.565 61.300 0.014 0.000 1.357 583 I CB -0.413 37.611 38.000 0.039 0.000 1.051 583 I HN 0.170 nan 8.210 nan 0.000 0.409 584 C N 0.312 119.587 119.300 -0.042 0.000 2.446 584 C HA -0.061 4.400 4.460 0.000 0.000 0.279 584 C C 2.613 177.544 174.990 -0.099 0.000 1.366 584 C CA 0.168 59.156 59.018 -0.049 0.000 1.763 584 C CB -0.883 26.840 27.740 -0.029 0.000 1.929 584 C HN 0.420 nan 8.230 nan 0.000 0.509 585 L N 0.204 121.300 121.223 -0.211 0.000 2.131 585 L HA -0.089 4.251 4.340 0.000 0.000 0.210 585 L C 2.265 179.044 176.870 -0.153 0.000 1.092 585 L CA 1.752 56.391 54.840 -0.335 0.000 0.759 585 L CB -0.557 40.971 42.059 -0.886 0.000 0.903 585 L HN 0.334 nan 8.230 nan 0.000 0.435 586 L N -1.896 119.278 121.223 -0.080 0.000 2.202 586 L HA -0.046 4.294 4.340 0.000 0.000 0.205 586 L C 2.352 179.247 176.870 0.042 0.000 1.083 586 L CA 1.300 56.169 54.840 0.048 0.000 0.790 586 L CB -0.703 41.406 42.059 0.084 0.000 0.942 586 L HN 0.363 nan 8.230 nan 0.000 0.452 587 T N -3.772 110.791 114.554 0.016 0.000 3.051 587 T HA 0.033 4.383 4.350 0.000 0.000 0.255 587 T C 1.123 175.831 174.700 0.014 0.000 1.085 587 T CA -0.198 61.914 62.100 0.020 0.000 1.109 587 T CB -0.006 68.872 68.868 0.017 0.000 0.921 587 T HN 0.232 nan 8.240 nan 0.000 0.488 588 R N 0.770 121.271 120.500 0.003 0.000 3.758 588 R HA -0.129 4.211 4.340 0.000 0.000 0.299 588 R C 0.781 177.083 176.300 0.003 0.000 1.182 588 R CA 0.236 56.337 56.100 0.002 0.000 0.809 588 R CB -2.250 28.057 30.300 0.012 0.000 1.249 588 R HN 0.668 nan 8.270 nan 0.000 0.497 589 G N -0.035 108.766 108.800 0.002 0.000 2.940 589 G HA2 0.582 4.543 3.960 0.000 0.000 0.164 589 G HA3 0.582 4.543 3.960 0.000 0.000 0.164 589 G C -0.459 174.443 174.900 0.004 0.000 1.326 589 G CA -0.791 44.312 45.100 0.005 0.000 1.020 589 G HN 0.071 nan 8.290 nan 0.000 0.586 590 R N -0.068 120.436 120.500 0.006 0.000 2.598 590 R HA 0.417 4.757 4.340 0.000 0.000 0.279 590 R C -0.267 176.039 176.300 0.011 0.000 0.984 590 R CA -0.897 55.207 56.100 0.006 0.000 0.999 590 R CB 1.241 31.544 30.300 0.004 0.000 1.114 590 R HN 0.243 nan 8.270 nan 0.000 0.493 591 R N 1.149 121.658 120.500 0.015 0.000 2.538 591 R HA -0.035 4.305 4.340 0.000 0.000 0.282 591 R C 1.038 177.349 176.300 0.018 0.000 1.009 591 R CA 0.379 56.493 56.100 0.024 0.000 1.063 591 R CB 0.241 30.560 30.300 0.032 0.000 0.945 591 R HN 0.845 nan 8.270 nan 0.000 0.414 592 T N -1.453 113.114 114.554 0.021 0.000 3.081 592 T HA 0.320 4.670 4.350 0.000 0.000 0.255 592 T C 0.640 175.344 174.700 0.008 0.000 1.113 592 T CA 0.432 62.541 62.100 0.014 0.000 1.082 592 T CB 0.333 69.211 68.868 0.017 0.000 0.939 592 T HN 0.629 nan 8.240 nan 0.000 0.506 593 A N 0.161 122.986 122.820 0.008 0.000 2.608 593 A HA 0.679 4.999 4.320 0.000 0.000 0.292 593 A C -0.579 177.004 177.584 -0.000 0.000 1.066 593 A CA -0.835 51.198 52.037 -0.006 0.000 0.676 593 A CB 1.141 20.125 19.000 -0.026 0.000 1.277 593 A HN 0.172 nan 8.150 nan 0.000 0.413 594 S N -0.493 115.207 115.700 0.001 0.000 2.610 594 S HA 0.634 5.104 4.470 0.000 0.000 0.273 594 S C -0.454 174.096 174.600 -0.084 0.000 1.274 594 S CA -0.402 57.815 58.200 0.027 0.000 1.023 594 S CB 1.265 64.554 63.200 0.148 0.000 0.962 594 S HN 0.878 nan 8.310 nan 0.000 0.523 595 V N 3.436 123.267 119.914 -0.139 0.000 2.525 595 V HA 0.506 4.626 4.120 0.000 0.000 0.299 595 V C -0.293 175.579 176.094 -0.371 0.000 1.034 595 V CA -0.731 61.357 62.300 -0.353 0.000 0.863 595 V CB 1.600 33.059 31.823 -0.608 0.000 0.999 595 V HN 0.759 nan 8.190 nan 0.000 0.423 596 R N 2.562 122.816 120.500 -0.409 0.000 2.670 596 R HA 0.795 5.135 4.340 0.000 0.000 0.289 596 R C -0.236 175.846 176.300 -0.364 0.000 0.965 596 R CA -0.713 55.131 56.100 -0.427 0.000 0.899 596 R CB 2.325 32.319 30.300 -0.511 0.000 1.173 596 R HN 0.812 nan 8.270 nan 0.000 0.456 597 A N 1.381 124.013 122.820 -0.314 0.000 2.488 597 A HA -0.014 4.306 4.320 0.000 0.000 0.249 597 A C 0.389 177.851 177.584 -0.203 0.000 1.083 597 A CA -0.018 51.879 52.037 -0.234 0.000 0.768 597 A CB 0.202 19.104 19.000 -0.163 0.000 1.017 597 A HN 0.846 nan 8.150 nan 0.000 0.496 598 D N 1.294 121.592 120.400 -0.169 0.000 2.320 598 D HA -0.012 4.628 4.640 0.000 0.000 0.228 598 D C 1.301 177.541 176.300 -0.099 0.000 0.978 598 D CA 1.813 55.734 54.000 -0.133 0.000 0.905 598 D CB -0.074 40.655 40.800 -0.118 0.000 1.051 598 D HN 0.641 nan 8.370 nan 0.000 0.471 599 T N -2.529 111.978 114.554 -0.077 0.000 2.852 599 T HA 0.314 4.664 4.350 0.000 0.000 0.281 599 T C 0.342 175.024 174.700 -0.030 0.000 0.993 599 T CA -0.706 61.379 62.100 -0.024 0.000 0.933 599 T CB 0.078 68.939 68.868 -0.011 0.000 1.187 599 T HN -0.002 nan 8.240 nan 0.000 0.559 600 Y N -0.464 119.806 120.300 -0.050 0.000 2.712 600 Y HA 0.291 4.841 4.550 -0.000 0.000 0.333 600 Y C 0.591 176.486 175.900 -0.008 0.000 1.225 600 Y CA -0.005 58.072 58.100 -0.039 0.000 1.499 600 Y CB 0.119 38.546 38.460 -0.054 0.000 1.288 600 Y HN 0.682 nan 8.280 nan 0.000 0.575 601 C N 5.147 124.539 119.300 0.154 0.000 2.340 601 C HA 0.479 4.939 4.460 0.000 0.000 0.323 601 C C -0.286 174.804 174.990 0.166 0.000 1.260 601 C CA -1.335 57.766 59.018 0.139 0.000 1.464 601 C CB 0.585 28.386 27.740 0.101 0.000 2.156 601 C HN 0.726 nan 8.230 nan 0.000 0.476 602 R N 3.450 124.052 120.500 0.170 0.000 2.215 602 R HA 0.704 5.044 4.340 0.000 0.000 0.337 602 R C -0.915 175.454 176.300 0.115 0.000 1.010 602 R CA -0.122 56.038 56.100 0.100 0.000 0.871 602 R CB 0.633 31.135 30.300 0.336 0.000 1.134 602 R HN 0.623 nan 8.270 nan 0.000 0.477 603 L N 2.539 123.729 121.223 -0.054 0.000 2.323 603 L HA 0.549 4.889 4.340 0.000 0.000 0.265 603 L C -0.883 175.991 176.870 0.007 0.000 1.012 603 L CA -1.272 53.653 54.840 0.142 0.000 0.820 603 L CB 1.425 43.661 42.059 0.295 0.000 1.334 603 L HN 0.431 nan 8.230 nan 0.000 0.427 604 Y N 0.138 120.661 120.300 0.371 0.000 2.328 604 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 604 Y C 0.445 176.532 175.900 0.311 0.000 0.960 604 Y CA -0.568 57.738 58.100 0.344 0.000 1.134 604 Y CB 2.157 40.805 38.460 0.314 0.000 1.166 604 Y HN 0.534 nan 8.280 nan 0.000 0.464 605 S N 3.555 119.437 115.700 0.303 0.000 2.654 605 S HA 0.777 5.247 4.470 0.000 0.000 0.283 605 S C -1.210 173.426 174.600 0.060 0.000 1.180 605 S CA -0.691 57.497 58.200 -0.019 0.000 1.021 605 S CB 1.789 64.867 63.200 -0.202 0.000 1.018 605 S HN 0.570 nan 8.310 nan 0.000 0.532 606 L N 2.236 123.421 121.223 -0.064 0.000 2.439 606 L HA 0.577 4.917 4.340 0.000 0.000 0.270 606 L C -0.041 176.776 176.870 -0.088 0.000 0.972 606 L CA -0.147 54.709 54.840 0.026 0.000 0.836 606 L CB 2.001 44.185 42.059 0.207 0.000 1.255 606 L HN 1.021 nan 8.230 nan 0.000 0.404 607 S N 3.112 118.791 115.700 -0.034 0.000 2.593 607 S HA 0.208 4.678 4.470 0.000 0.000 0.269 607 S C 1.197 175.785 174.600 -0.020 0.000 1.334 607 S CA 0.050 58.223 58.200 -0.045 0.000 1.015 607 S CB 1.495 64.692 63.200 -0.004 0.000 0.912 607 S HN 0.783 nan 8.310 nan 0.000 0.541 608 V N 1.184 121.071 119.914 -0.046 0.000 2.392 608 V HA -0.168 3.952 4.120 0.000 0.000 0.249 608 V C 1.726 177.881 176.094 0.100 0.000 1.059 608 V CA 2.512 64.809 62.300 -0.005 0.000 1.051 608 V CB -1.003 30.798 31.823 -0.037 0.000 0.658 608 V HN 0.944 nan 8.190 nan 0.000 0.455 609 D N 0.138 120.575 120.400 0.061 0.000 2.144 609 D HA -0.117 4.523 4.640 0.000 0.000 0.200 609 D C 2.026 178.372 176.300 0.076 0.000 0.978 609 D CA 1.286 55.324 54.000 0.064 0.000 0.833 609 D CB -0.415 40.408 40.800 0.040 0.000 0.961 609 D HN 0.457 nan 8.370 nan 0.000 0.470 610 N N 0.061 118.808 118.700 0.078 0.000 2.188 610 N HA -0.121 4.619 4.740 0.000 0.000 0.184 610 N C 1.635 177.212 175.510 0.112 0.000 1.018 610 N CA 0.267 53.362 53.050 0.075 0.000 0.858 610 N CB -0.481 38.042 38.487 0.060 0.000 0.989 610 N HN 0.186 nan 8.380 nan 0.000 0.426 611 F N 2.499 122.423 119.950 -0.043 0.000 2.069 611 F HA -0.154 4.374 4.527 0.000 0.000 0.298 611 F C 1.962 177.743 175.800 -0.031 0.000 1.113 611 F CA 1.447 59.403 58.000 -0.074 0.000 1.214 611 F CB -0.394 38.511 39.000 -0.157 0.000 0.978 611 F HN -0.018 nan 8.300 nan 0.000 0.474 612 N N 0.574 119.320 118.700 0.076 0.000 2.166 612 N HA -0.217 4.523 4.740 0.000 0.000 0.186 612 N C 1.924 177.411 175.510 -0.038 0.000 1.019 612 N CA 1.480 54.508 53.050 -0.036 0.000 0.856 612 N CB -0.597 37.930 38.487 0.067 0.000 0.993 612 N HN 0.579 nan 8.380 nan 0.000 0.426 613 E N 0.737 120.942 120.200 0.007 0.000 2.058 613 E HA -0.123 4.227 4.350 0.000 0.000 0.194 613 E C 1.771 178.385 176.600 0.024 0.000 0.997 613 E CA 0.992 57.401 56.400 0.014 0.000 0.801 613 E CB 0.168 29.883 29.700 0.026 0.000 0.746 613 E HN 0.010 nan 8.360 nan 0.000 0.450 614 V N 1.225 121.158 119.914 0.032 0.000 2.427 614 V HA -0.238 3.882 4.120 0.000 0.000 0.248 614 V C 2.338 178.539 176.094 0.177 0.000 1.051 614 V CA 1.388 63.758 62.300 0.116 0.000 1.048 614 V CB -0.360 31.515 31.823 0.087 0.000 0.666 614 V HN 0.348 nan 8.190 nan 0.000 0.456 615 L N -0.449 120.783 121.223 0.016 0.000 2.376 615 L HA -0.091 4.249 4.340 0.000 0.000 0.219 615 L C 2.397 179.262 176.870 -0.009 0.000 1.133 615 L CA 0.870 55.706 54.840 -0.007 0.000 0.816 615 L CB -0.604 41.315 42.059 -0.234 0.000 0.933 615 L HN 0.402 nan 8.230 nan 0.000 0.449 616 E N 0.366 120.557 120.200 -0.015 0.000 2.097 616 E HA -0.299 4.051 4.350 0.000 0.000 0.196 616 E C 1.974 178.535 176.600 -0.064 0.000 1.000 616 E CA 1.609 57.991 56.400 -0.030 0.000 0.804 616 E CB 0.044 29.731 29.700 -0.023 0.000 0.740 616 E HN 0.488 nan 8.360 nan 0.000 0.454 617 E N -0.590 119.562 120.200 -0.081 0.000 2.190 617 E HA -0.070 4.280 4.350 0.000 0.000 0.191 617 E C -0.117 176.153 176.600 -0.550 0.000 0.978 617 E CA 0.388 56.608 56.400 -0.300 0.000 0.839 617 E CB 0.384 29.889 29.700 -0.325 0.000 0.787 617 E HN 0.214 nan 8.360 nan 0.000 0.473 618 Y N 0.027 120.357 120.300 0.049 0.000 2.495 618 Y HA 0.267 4.818 4.550 0.000 0.000 0.362 618 Y C -1.967 173.901 175.900 -0.052 0.000 0.956 618 Y CA -2.075 56.034 58.100 0.014 0.000 1.127 618 Y CB 1.168 39.686 38.460 0.095 0.000 1.173 618 Y HN 0.116 nan 8.280 nan 0.000 0.639 619 P HA -0.183 nan 4.420 nan 0.000 0.218 619 P C 1.454 178.749 177.300 -0.008 0.000 1.148 619 P CA 1.527 64.623 63.100 -0.006 0.000 0.822 619 P CB 0.365 32.052 31.700 -0.021 0.000 0.784 620 M N -1.835 117.756 119.600 -0.015 0.000 2.476 620 M HA 0.020 4.501 4.480 0.000 0.000 0.262 620 M C 1.787 178.050 176.300 -0.061 0.000 1.079 620 M CA 0.987 56.270 55.300 -0.029 0.000 1.104 620 M CB -1.263 31.319 32.600 -0.030 0.000 1.409 620 M HN -0.029 nan 8.290 nan 0.000 0.467 621 M N -0.815 118.715 119.600 -0.117 0.000 2.557 621 M HA -0.073 4.407 4.480 0.000 0.000 0.259 621 M C 1.958 178.289 176.300 0.052 0.000 1.086 621 M CA 0.905 56.081 55.300 -0.207 0.000 1.096 621 M CB -1.244 30.963 32.600 -0.654 0.000 1.424 621 M HN 0.302 nan 8.290 nan 0.000 0.488 622 R N 0.445 121.000 120.500 0.092 0.000 2.127 622 R HA -0.165 4.175 4.340 0.000 0.000 0.238 622 R C 2.259 178.707 176.300 0.248 0.000 1.134 622 R CA 1.401 57.631 56.100 0.216 0.000 0.975 622 R CB -0.140 30.210 30.300 0.083 0.000 0.865 622 R HN 0.284 nan 8.270 nan 0.000 0.447 623 R N 0.012 120.575 120.500 0.106 0.000 2.105 623 R HA -0.154 4.186 4.340 0.000 0.000 0.239 623 R C 2.048 178.380 176.300 0.053 0.000 1.135 623 R CA 1.564 57.706 56.100 0.070 0.000 0.967 623 R CB -0.287 30.024 30.300 0.018 0.000 0.861 623 R HN 0.306 nan 8.270 nan 0.000 0.442 624 A N 0.276 123.078 122.820 -0.030 0.000 1.883 624 A HA -0.169 4.151 4.320 0.000 0.000 0.217 624 A C 1.908 179.435 177.584 -0.096 0.000 1.186 624 A CA 1.452 53.395 52.037 -0.157 0.000 0.624 624 A CB -0.712 18.055 19.000 -0.389 0.000 0.822 624 A HN 0.388 nan 8.150 nan 0.000 0.444 625 F N -0.021 120.034 119.950 0.174 0.000 2.206 625 F HA -0.043 4.484 4.527 0.000 0.000 0.298 625 F C 2.389 178.299 175.800 0.182 0.000 1.090 625 F CA 1.485 59.624 58.000 0.231 0.000 1.323 625 F CB -0.510 38.656 39.000 0.275 0.000 1.028 625 F HN 0.265 nan 8.300 nan 0.000 0.492 626 E N -0.254 120.136 120.200 0.317 0.000 2.110 626 E HA -0.161 4.189 4.350 0.000 0.000 0.193 626 E C 2.125 178.804 176.600 0.132 0.000 0.988 626 E CA 1.769 58.287 56.400 0.198 0.000 0.804 626 E CB -0.351 29.441 29.700 0.153 0.000 0.745 626 E HN 0.280 nan 8.360 nan 0.000 0.458 627 T N 0.561 115.175 114.554 0.100 0.000 2.684 627 T HA -0.144 4.206 4.350 0.000 0.000 0.267 627 T C 2.045 176.779 174.700 0.057 0.000 1.036 627 T CA 1.128 63.261 62.100 0.056 0.000 1.148 627 T CB -0.199 68.683 68.868 0.024 0.000 0.863 627 T HN -0.015 nan 8.240 nan 0.000 0.436 628 V N 1.515 121.479 119.914 0.084 0.000 2.358 628 V HA -0.142 3.978 4.120 0.000 0.000 0.246 628 V C 2.854 179.000 176.094 0.087 0.000 1.047 628 V CA 1.655 63.995 62.300 0.066 0.000 1.035 628 V CB -1.158 30.713 31.823 0.081 0.000 0.658 628 V HN 0.525 nan 8.190 nan 0.000 0.452 629 A N -0.086 122.816 122.820 0.136 0.000 1.902 629 A HA -0.189 4.131 4.320 0.000 0.000 0.217 629 A C 2.179 179.805 177.584 0.070 0.000 1.181 629 A CA 1.977 54.080 52.037 0.111 0.000 0.623 629 A CB -0.560 18.515 19.000 0.126 0.000 0.818 629 A HN 0.500 nan 8.150 nan 0.000 0.443 630 I N -0.081 120.528 120.570 0.066 0.000 2.226 630 I HA -0.255 3.915 4.170 0.000 0.000 0.245 630 I C 1.913 178.048 176.117 0.031 0.000 1.100 630 I CA 1.538 62.865 61.300 0.045 0.000 1.374 630 I CB -0.464 37.562 38.000 0.043 0.000 1.057 630 I HN 0.257 nan 8.210 nan 0.000 0.413 631 D N 0.724 121.140 120.400 0.027 0.000 2.104 631 D HA -0.163 4.477 4.640 0.000 0.000 0.194 631 D C 2.363 178.669 176.300 0.010 0.000 0.994 631 D CA 1.316 55.323 54.000 0.012 0.000 0.830 631 D CB -0.230 40.571 40.800 0.001 0.000 0.959 631 D HN 0.297 nan 8.370 nan 0.000 0.452 632 R N -0.040 120.471 120.500 0.017 0.000 2.090 632 R HA 0.063 4.403 4.340 0.000 0.000 0.228 632 R C 2.564 178.872 176.300 0.014 0.000 1.110 632 R CA 0.386 56.494 56.100 0.013 0.000 0.973 632 R CB -0.261 30.053 30.300 0.024 0.000 0.869 632 R HN 0.189 nan 8.270 nan 0.000 0.440 633 L N 0.498 121.734 121.223 0.022 0.000 2.083 633 L HA -0.211 4.129 4.340 0.000 0.000 0.209 633 L C 2.067 178.945 176.870 0.012 0.000 1.083 633 L CA 1.461 56.313 54.840 0.019 0.000 0.752 633 L CB -0.384 41.690 42.059 0.025 0.000 0.899 633 L HN 0.206 nan 8.230 nan 0.000 0.433 634 D N -0.122 120.284 120.400 0.011 0.000 2.117 634 D HA -0.187 4.453 4.640 0.000 0.000 0.198 634 D C 2.409 178.710 176.300 0.002 0.000 0.982 634 D CA 1.624 55.628 54.000 0.007 0.000 0.828 634 D CB 0.213 41.017 40.800 0.007 0.000 0.967 634 D HN 0.101 nan 8.370 nan 0.000 0.464 635 R N 0.399 120.899 120.500 0.000 0.000 2.096 635 R HA 0.054 4.394 4.340 0.000 0.000 0.235 635 R C 1.645 177.941 176.300 -0.006 0.000 1.127 635 R CA 1.424 57.521 56.100 -0.005 0.000 0.968 635 R CB -1.568 28.727 30.300 -0.009 0.000 0.861 635 R HN 0.334 nan 8.270 nan 0.000 0.440 636 I N 0.000 120.568 120.570 -0.003 0.000 2.984 636 I HA 0.000 4.170 4.170 0.000 0.000 0.288 636 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 636 I CB 0.000 38.000 38.000 0.000 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494