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 2g4d_1_C DATA FIRST_RESID 440 DATA SEQUENCE QDEVLSEAFR LTITRKDIQT LNHLNWLNDE IINFYMNMLM ERSKEKGLPS DATA SEQUENCE VHAFNTFFFT KLKTAGYQAV KRWTKKVDVF SVDILLVPIH LGVHWCLAVV DATA SEQUENCE DFRKKNITYY DSMGGINNEA CRILLQYLKQ ESIDKKRKEF DTNGWQLFSK DATA SEQUENCE KSQEIPQQMN GSDSGMFACK YADCITKDRP INFTQQHMPY FRKRMVWEIL DATA SEQUENCE HRKLL 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 440 Q HA 0.000 nan 4.340 nan 0.000 0.214 440 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 440 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 440 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 441 D N -0.202 120.192 120.400 -0.011 0.000 2.337 441 D HA 0.052 4.690 4.640 -0.003 0.000 0.349 441 D C -0.818 175.470 176.300 -0.019 0.000 1.123 441 D CA 0.016 54.009 54.000 -0.012 0.000 0.887 441 D CB 0.678 41.472 40.800 -0.009 0.000 1.396 441 D HN 0.321 nan 8.370 nan 0.000 0.510 442 E N 2.706 122.893 120.200 -0.023 0.000 2.383 442 E HA 0.120 4.469 4.350 -0.003 0.000 0.257 442 E C -0.054 176.521 176.600 -0.041 0.000 1.079 442 E CA -0.078 56.304 56.400 -0.029 0.000 0.934 442 E CB 0.728 30.411 29.700 -0.028 0.000 0.978 442 E HN -0.226 nan 8.360 nan 0.000 0.462 443 V N 6.465 126.353 119.914 -0.044 0.000 2.763 443 V HA -0.099 4.020 4.120 -0.003 0.000 0.306 443 V C 1.302 177.353 176.094 -0.072 0.000 1.059 443 V CA 0.586 62.851 62.300 -0.059 0.000 1.138 443 V CB 0.864 32.654 31.823 -0.054 0.000 0.940 443 V HN 0.775 nan 8.190 nan 0.000 0.489 444 L N 2.858 124.023 121.223 -0.097 0.000 2.600 444 L HA 0.266 4.604 4.340 -0.003 0.000 0.213 444 L C 0.882 177.675 176.870 -0.129 0.000 1.045 444 L CA 0.540 55.317 54.840 -0.105 0.000 0.863 444 L CB 0.586 42.582 42.059 -0.105 0.000 1.189 444 L HN 0.774 nan 8.230 nan 0.000 0.484 445 S N -0.269 115.332 115.700 -0.164 0.000 2.627 445 S HA 0.663 5.131 4.470 -0.003 0.000 0.283 445 S C -0.979 173.533 174.600 -0.146 0.000 1.127 445 S CA -0.491 57.614 58.200 -0.160 0.000 0.863 445 S CB 3.110 66.199 63.200 -0.185 0.000 1.121 445 S HN 0.229 nan 8.310 nan 0.000 0.479 446 E N 0.432 120.607 120.200 -0.040 0.000 2.478 446 E HA 0.578 4.926 4.350 -0.003 0.000 0.293 446 E C -1.331 175.304 176.600 0.057 0.000 1.011 446 E CA -0.706 55.717 56.400 0.038 0.000 0.834 446 E CB 1.175 30.864 29.700 -0.018 0.000 1.226 446 E HN 1.452 nan 8.360 nan 0.000 0.419 447 A N 1.832 124.726 122.820 0.122 0.000 2.410 447 A HA 0.518 4.836 4.320 -0.003 0.000 0.300 447 A C -0.806 176.655 177.584 -0.205 0.000 1.077 447 A CA -0.228 51.646 52.037 -0.271 0.000 0.610 447 A CB -0.223 18.322 19.000 -0.758 0.000 1.371 447 A HN 1.101 nan 8.150 nan 0.000 0.510 448 F N -1.230 118.703 119.950 -0.030 0.000 3.100 448 F HA -0.213 4.312 4.527 -0.003 0.000 0.284 448 F C 1.109 176.902 175.800 -0.011 0.000 0.875 448 F CA 1.148 59.110 58.000 -0.063 0.000 1.039 448 F CB -1.250 37.659 39.000 -0.152 0.000 1.111 448 F HN 0.969 nan 8.300 nan 0.000 0.575 449 R N -0.547 119.996 120.500 0.072 0.000 3.651 449 R HA -0.118 4.220 4.340 -0.003 0.000 0.292 449 R C -0.962 175.404 176.300 0.111 0.000 1.161 449 R CA 0.954 57.094 56.100 0.066 0.000 0.787 449 R CB -1.559 28.771 30.300 0.051 0.000 1.249 449 R HN 0.645 nan 8.270 nan 0.000 0.476 450 L N -1.942 119.388 121.223 0.180 0.000 2.283 450 L HA 0.733 5.072 4.340 -0.003 0.000 0.259 450 L C 0.256 177.232 176.870 0.177 0.000 1.027 450 L CA -0.847 54.126 54.840 0.222 0.000 0.828 450 L CB 2.331 44.628 42.059 0.396 0.000 1.380 450 L HN 0.047 nan 8.230 nan 0.000 0.425 451 T N 1.039 115.653 114.554 0.101 0.000 3.011 451 T HA 0.586 4.934 4.350 -0.003 0.000 0.303 451 T C -1.328 173.321 174.700 -0.086 0.000 0.997 451 T CA -0.268 61.831 62.100 -0.002 0.000 1.007 451 T CB 0.747 69.612 68.868 -0.006 0.000 1.017 451 T HN 0.237 nan 8.240 nan 0.000 0.443 452 I N 5.198 125.625 120.570 -0.238 0.000 2.336 452 I HA 0.458 4.626 4.170 -0.003 0.000 0.292 452 I C 1.091 177.102 176.117 -0.177 0.000 0.991 452 I CA 0.045 61.177 61.300 -0.281 0.000 1.227 452 I CB 1.825 39.480 38.000 -0.575 0.000 1.366 452 I HN 0.811 nan 8.210 nan 0.000 0.466 453 T N 2.847 117.335 114.554 -0.110 0.000 2.922 453 T HA 0.420 4.768 4.350 -0.003 0.000 0.281 453 T C 1.210 175.872 174.700 -0.064 0.000 1.005 453 T CA -0.572 61.483 62.100 -0.075 0.000 0.982 453 T CB 1.042 69.884 68.868 -0.043 0.000 1.158 453 T HN 0.595 nan 8.240 nan 0.000 0.566 454 R N 0.457 120.930 120.500 -0.046 0.000 2.096 454 R HA -0.073 4.266 4.340 -0.003 0.000 0.235 454 R C 2.378 178.668 176.300 -0.018 0.000 1.127 454 R CA 1.783 57.863 56.100 -0.032 0.000 0.968 454 R CB -0.362 29.924 30.300 -0.024 0.000 0.861 454 R HN 0.795 nan 8.270 nan 0.000 0.440 455 K N 0.186 120.579 120.400 -0.012 0.000 2.057 455 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 455 K C 1.006 177.611 176.600 0.009 0.000 1.049 455 K CA 2.047 58.336 56.287 0.003 0.000 0.931 455 K CB -0.064 32.441 32.500 0.008 0.000 0.714 455 K HN 0.245 nan 8.250 nan 0.000 0.440 456 D N 0.995 121.392 120.400 -0.005 0.000 2.085 456 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 456 D C 2.038 178.332 176.300 -0.010 0.000 0.981 456 D CA 0.962 54.959 54.000 -0.004 0.000 0.834 456 D CB -0.385 40.397 40.800 -0.031 0.000 0.992 456 D HN 0.201 nan 8.370 nan 0.000 0.457 457 I N 1.298 121.847 120.570 -0.034 0.000 2.236 457 I HA -0.301 3.867 4.170 -0.003 0.000 0.249 457 I C 2.244 178.362 176.117 0.002 0.000 1.102 457 I CA 1.454 62.737 61.300 -0.028 0.000 1.365 457 I CB -0.244 37.732 38.000 -0.041 0.000 1.051 457 I HN -0.047 nan 8.210 nan 0.000 0.420 458 Q N -0.772 119.034 119.800 0.010 0.000 2.291 458 Q HA -0.184 4.155 4.340 -0.003 0.000 0.206 458 Q C 2.057 178.084 176.000 0.045 0.000 0.976 458 Q CA 1.897 57.716 55.803 0.027 0.000 0.875 458 Q CB -0.175 28.577 28.738 0.024 0.000 0.927 458 Q HN 0.750 nan 8.270 nan 0.000 0.450 459 T N -2.198 112.385 114.554 0.049 0.000 3.007 459 T HA -0.056 4.292 4.350 -0.003 0.000 0.270 459 T C 1.497 176.241 174.700 0.075 0.000 1.107 459 T CA 0.545 62.692 62.100 0.079 0.000 1.118 459 T CB -0.058 68.868 68.868 0.097 0.000 0.889 459 T HN 0.225 nan 8.240 nan 0.000 0.506 460 L N 0.523 121.771 121.223 0.042 0.000 2.554 460 L HA 0.248 4.586 4.340 -0.003 0.000 0.226 460 L C 1.409 178.306 176.870 0.045 0.000 1.137 460 L CA -0.276 54.579 54.840 0.025 0.000 0.863 460 L CB -0.548 41.513 42.059 0.003 0.000 0.985 460 L HN 0.284 nan 8.230 nan 0.000 0.451 461 N N -0.511 118.228 118.700 0.065 0.000 2.229 461 N HA -0.140 4.598 4.740 -0.003 0.000 0.242 461 N C 0.440 176.021 175.510 0.120 0.000 1.327 461 N CA -0.148 52.957 53.050 0.092 0.000 0.896 461 N CB 0.214 38.759 38.487 0.097 0.000 1.129 461 N HN 0.054 nan 8.380 nan 0.000 0.490 462 H N 1.976 121.076 119.070 0.051 0.000 3.217 462 H HA -0.043 4.511 4.556 -0.003 0.000 0.272 462 H C 0.710 176.088 175.328 0.084 0.000 0.929 462 H CA 0.750 56.835 56.048 0.061 0.000 1.425 462 H CB -0.424 29.367 29.762 0.048 0.000 1.505 462 H HN 0.590 nan 8.280 nan 0.000 0.542 463 L N 2.274 123.300 121.223 -0.328 0.000 4.813 463 L HA -0.377 3.961 4.340 -0.003 0.000 0.434 463 L C -0.108 176.808 176.870 0.076 0.000 1.106 463 L CA 0.644 55.364 54.840 -0.198 0.000 0.991 463 L CB -1.484 40.323 42.059 -0.420 0.000 2.005 463 L HN 0.590 nan 8.230 nan 0.000 0.817 464 N N -0.170 118.600 118.700 0.116 0.000 2.530 464 N HA 0.196 4.934 4.740 -0.003 0.000 0.277 464 N C -0.271 175.453 175.510 0.357 0.000 1.168 464 N CA -0.027 53.141 53.050 0.197 0.000 0.979 464 N CB 0.464 39.031 38.487 0.133 0.000 1.141 464 N HN 0.046 nan 8.380 nan 0.000 0.459 465 W N 2.391 123.740 121.300 0.081 0.000 2.303 465 W HA 0.256 4.914 4.660 -0.003 0.000 0.318 465 W C 0.501 177.110 176.519 0.150 0.000 1.362 465 W CA -0.520 56.907 57.345 0.137 0.000 1.234 465 W CB -0.371 29.182 29.460 0.156 0.000 1.248 465 W HN 0.193 nan 8.180 nan 0.000 0.546 466 L N 4.066 125.487 121.223 0.330 0.000 2.464 466 L HA 0.193 4.531 4.340 -0.003 0.000 0.264 466 L C 0.914 177.972 176.870 0.312 0.000 1.199 466 L CA -0.251 54.700 54.840 0.185 0.000 0.818 466 L CB 0.091 42.127 42.059 -0.038 0.000 1.102 466 L HN 0.545 nan 8.230 nan 0.000 0.473 467 N N -0.684 118.126 118.700 0.183 0.000 2.525 467 N HA 0.157 4.895 4.740 -0.003 0.000 0.288 467 N C 0.144 175.715 175.510 0.102 0.000 1.242 467 N CA -0.704 52.496 53.050 0.251 0.000 0.905 467 N CB 1.377 39.975 38.487 0.184 0.000 1.258 467 N HN 0.660 nan 8.380 nan 0.000 0.551 468 D N 0.054 120.560 120.400 0.175 0.000 2.221 468 D HA -0.229 4.409 4.640 -0.003 0.000 0.204 468 D C 0.922 177.203 176.300 -0.032 0.000 0.982 468 D CA 1.337 55.341 54.000 0.006 0.000 0.857 468 D CB -0.170 40.653 40.800 0.039 0.000 0.934 468 D HN 0.509 nan 8.370 nan 0.000 0.475 469 E N 0.586 120.812 120.200 0.042 0.000 2.072 469 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 469 E C 2.450 179.074 176.600 0.041 0.000 0.985 469 E CA 0.351 56.784 56.400 0.054 0.000 0.801 469 E CB -0.121 29.607 29.700 0.046 0.000 0.750 469 E HN 0.396 nan 8.360 nan 0.000 0.452 470 I N 1.422 121.985 120.570 -0.010 0.000 2.163 470 I HA -0.221 3.947 4.170 -0.003 0.000 0.240 470 I C 2.479 178.584 176.117 -0.020 0.000 1.081 470 I CA 0.794 62.091 61.300 -0.005 0.000 1.353 470 I CB -1.185 36.778 38.000 -0.062 0.000 1.054 470 I HN 0.045 nan 8.210 nan 0.000 0.407 471 I N 1.378 121.823 120.570 -0.208 0.000 2.113 471 I HA -0.335 3.833 4.170 -0.003 0.000 0.242 471 I C 2.277 178.308 176.117 -0.143 0.000 1.064 471 I CA 1.672 62.788 61.300 -0.306 0.000 1.320 471 I CB -1.552 36.031 38.000 -0.695 0.000 1.028 471 I HN 0.351 nan 8.210 nan 0.000 0.406 472 N N 0.308 118.939 118.700 -0.116 0.000 2.166 472 N HA -0.190 4.548 4.740 -0.003 0.000 0.186 472 N C 1.910 177.405 175.510 -0.026 0.000 1.019 472 N CA 1.099 54.108 53.050 -0.068 0.000 0.856 472 N CB -0.440 38.034 38.487 -0.023 0.000 0.993 472 N HN 0.270 nan 8.380 nan 0.000 0.426 473 F N 0.935 120.843 119.950 -0.071 0.000 2.113 473 F HA -0.172 4.354 4.527 -0.003 0.000 0.297 473 F C 2.415 178.152 175.800 -0.105 0.000 1.103 473 F CA 1.007 58.981 58.000 -0.044 0.000 1.248 473 F CB -0.614 38.412 39.000 0.043 0.000 0.999 473 F HN -0.043 nan 8.300 nan 0.000 0.475 474 Y N 0.041 120.328 120.300 -0.022 0.000 2.128 474 Y HA -0.321 4.227 4.550 -0.003 0.000 0.284 474 Y C 2.456 178.199 175.900 -0.262 0.000 1.154 474 Y CA 2.212 60.236 58.100 -0.126 0.000 1.149 474 Y CB -0.595 37.799 38.460 -0.110 0.000 0.976 474 Y HN 0.129 nan 8.280 nan 0.000 0.505 475 M N 0.638 120.134 119.600 -0.173 0.000 2.144 475 M HA -0.280 4.198 4.480 -0.003 0.000 0.260 475 M C 1.813 177.835 176.300 -0.464 0.000 1.067 475 M CA 1.918 57.053 55.300 -0.274 0.000 1.095 475 M CB -0.717 31.767 32.600 -0.194 0.000 1.365 475 M HN 0.342 nan 8.290 nan 0.000 0.406 476 N N -1.011 117.320 118.700 -0.615 0.000 2.166 476 N HA -0.155 4.583 4.740 -0.003 0.000 0.186 476 N C 1.610 176.433 175.510 -1.144 0.000 1.019 476 N CA 1.445 53.910 53.050 -0.974 0.000 0.856 476 N CB -0.132 37.513 38.487 -1.404 0.000 0.993 476 N HN 0.411 nan 8.380 nan 0.000 0.426 477 M N 0.598 119.596 119.600 -1.003 0.000 2.159 477 M HA -0.120 4.359 4.480 -0.003 0.000 0.263 477 M C 1.918 177.935 176.300 -0.472 0.000 1.063 477 M CA 1.179 56.092 55.300 -0.645 0.000 1.110 477 M CB -0.214 32.092 32.600 -0.490 0.000 1.374 477 M HN 0.178 nan 8.290 nan 0.000 0.411 478 L N -0.229 120.679 121.223 -0.525 0.000 2.093 478 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 478 L C 3.235 179.943 176.870 -0.269 0.000 1.085 478 L CA 1.441 56.060 54.840 -0.367 0.000 0.755 478 L CB -0.905 40.945 42.059 -0.347 0.000 0.904 478 L HN 0.430 nan 8.230 nan 0.000 0.435 479 M N -0.655 118.754 119.600 -0.319 0.000 2.254 479 M HA -0.146 4.332 4.480 -0.003 0.000 0.265 479 M C 2.108 178.298 176.300 -0.185 0.000 1.066 479 M CA 2.265 57.419 55.300 -0.243 0.000 1.123 479 M CB -1.043 31.378 32.600 -0.299 0.000 1.388 479 M HN 0.260 nan 8.290 nan 0.000 0.425 480 E N 0.416 120.485 120.200 -0.218 0.000 2.015 480 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 480 E C 2.166 178.732 176.600 -0.057 0.000 0.991 480 E CA 2.111 58.464 56.400 -0.078 0.000 0.802 480 E CB -0.447 29.268 29.700 0.025 0.000 0.759 480 E HN 0.701 nan 8.360 nan 0.000 0.447 481 R N 0.243 120.694 120.500 -0.083 0.000 2.139 481 R HA -0.143 4.195 4.340 -0.003 0.000 0.243 481 R C 2.181 178.454 176.300 -0.046 0.000 1.145 481 R CA 1.652 57.718 56.100 -0.057 0.000 0.976 481 R CB -0.519 29.735 30.300 -0.076 0.000 0.866 481 R HN 0.325 nan 8.270 nan 0.000 0.449 482 S N 0.050 115.713 115.700 -0.062 0.000 2.537 482 S HA -0.100 4.368 4.470 -0.003 0.000 0.240 482 S C 1.436 176.026 174.600 -0.016 0.000 0.981 482 S CA 0.909 59.086 58.200 -0.038 0.000 0.948 482 S CB -0.096 63.077 63.200 -0.045 0.000 0.759 482 S HN 0.396 nan 8.310 nan 0.000 0.531 483 K N 0.951 121.341 120.400 -0.016 0.000 2.155 483 K HA 0.060 4.378 4.320 -0.003 0.000 0.203 483 K C 0.664 177.266 176.600 0.003 0.000 1.052 483 K CA 0.549 56.835 56.287 -0.003 0.000 0.948 483 K CB -0.098 32.401 32.500 -0.001 0.000 0.728 483 K HN 0.617 nan 8.250 nan 0.000 0.448 484 E N 1.717 121.917 120.200 0.001 0.000 2.459 484 E HA -0.065 4.283 4.350 -0.003 0.000 0.264 484 E C -0.371 176.235 176.600 0.010 0.000 1.055 484 E CA 0.524 56.928 56.400 0.006 0.000 0.957 484 E CB 0.472 30.176 29.700 0.005 0.000 0.952 484 E HN 0.070 nan 8.360 nan 0.000 0.448 485 K N 0.354 120.761 120.400 0.011 0.000 2.258 485 K HA 0.224 4.543 4.320 -0.003 0.000 0.264 485 K C 0.901 177.510 176.600 0.015 0.000 1.007 485 K CA 0.390 56.685 56.287 0.014 0.000 0.941 485 K CB 0.710 33.218 32.500 0.013 0.000 0.966 485 K HN 0.804 nan 8.250 nan 0.000 0.480 486 G N 0.766 109.576 108.800 0.018 0.000 2.176 486 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.253 486 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.253 486 G C -0.109 174.803 174.900 0.020 0.000 0.979 486 G CA -0.120 44.991 45.100 0.019 0.000 0.641 486 G HN 0.398 nan 8.290 nan 0.000 0.530 487 L N 0.355 121.590 121.223 0.019 0.000 2.341 487 L HA 0.551 4.889 4.340 -0.003 0.000 0.267 487 L C -2.284 174.601 176.870 0.026 0.000 1.009 487 L CA -2.417 52.435 54.840 0.019 0.000 0.819 487 L CB 2.202 44.266 42.059 0.009 0.000 1.323 487 L HN -0.150 nan 8.230 nan 0.000 0.425 488 P HA 0.107 nan 4.420 nan 0.000 0.276 488 P C -0.755 176.571 177.300 0.043 0.000 1.230 488 P CA -0.440 62.689 63.100 0.048 0.000 0.776 488 P CB 0.852 32.587 31.700 0.058 0.000 0.888 489 S N 1.607 117.340 115.700 0.055 0.000 2.562 489 S HA 0.369 4.837 4.470 -0.003 0.000 0.281 489 S C 0.029 174.665 174.600 0.061 0.000 1.333 489 S CA -0.464 57.764 58.200 0.047 0.000 1.052 489 S CB 0.172 63.404 63.200 0.053 0.000 0.884 489 S HN 0.214 nan 8.310 nan 0.000 0.506 490 V N 3.429 123.361 119.914 0.030 0.000 2.876 490 V HA 0.476 4.594 4.120 -0.003 0.000 0.312 490 V C -0.534 175.566 176.094 0.010 0.000 1.085 490 V CA -0.722 61.593 62.300 0.025 0.000 0.945 490 V CB 1.937 33.741 31.823 -0.031 0.000 1.017 490 V HN 1.044 nan 8.190 nan 0.000 0.428 491 H N 3.138 122.160 119.070 -0.080 0.000 2.744 491 H HA 0.759 5.313 4.556 -0.003 0.000 0.339 491 H C -0.877 174.311 175.328 -0.232 0.000 1.004 491 H CA -0.306 55.632 56.048 -0.183 0.000 1.257 491 H CB 1.929 31.555 29.762 -0.226 0.000 1.552 491 H HN 0.820 nan 8.280 nan 0.000 0.522 492 A N 5.427 127.752 122.820 -0.826 0.000 2.304 492 A HA 0.542 4.860 4.320 -0.003 0.000 0.323 492 A C -1.166 176.017 177.584 -0.668 0.000 1.195 492 A CA -0.562 51.158 52.037 -0.528 0.000 0.826 492 A CB 0.386 19.189 19.000 -0.327 0.000 1.184 492 A HN 0.491 nan 8.150 nan 0.000 0.496 493 F N 1.266 121.031 119.950 -0.308 0.000 2.371 493 F HA 0.332 4.857 4.527 -0.003 0.000 0.329 493 F C 1.087 176.855 175.800 -0.054 0.000 1.107 493 F CA -0.340 57.538 58.000 -0.203 0.000 1.137 493 F CB 1.060 39.836 39.000 -0.374 0.000 1.214 493 F HN 0.758 nan 8.300 nan 0.000 0.536 494 N N -1.720 117.146 118.700 0.276 0.000 2.467 494 N HA 0.104 4.842 4.740 -0.003 0.000 0.262 494 N C 0.569 176.198 175.510 0.199 0.000 1.234 494 N CA -0.151 53.017 53.050 0.196 0.000 0.952 494 N CB 0.191 38.849 38.487 0.285 0.000 1.158 494 N HN 0.666 nan 8.380 nan 0.000 0.463 495 T N -2.738 111.774 114.554 -0.070 0.000 3.309 495 T HA -0.063 4.285 4.350 -0.003 0.000 0.265 495 T C 0.354 174.950 174.700 -0.172 0.000 1.194 495 T CA 0.778 62.822 62.100 -0.093 0.000 1.037 495 T CB -1.192 67.589 68.868 -0.145 0.000 0.917 495 T HN 0.566 nan 8.240 nan 0.000 0.558 496 F N -1.470 118.730 119.950 0.416 0.000 2.680 496 F HA 0.324 4.849 4.527 -0.003 0.000 0.290 496 F C 1.674 177.673 175.800 0.331 0.000 1.114 496 F CA -1.142 57.096 58.000 0.396 0.000 1.333 496 F CB -0.201 39.080 39.000 0.468 0.000 1.091 496 F HN 0.137 nan 8.300 nan 0.000 0.606 497 F N 1.198 121.357 119.950 0.348 0.000 2.015 497 F HA -0.340 4.185 4.527 -0.003 0.000 0.297 497 F C 2.349 178.035 175.800 -0.190 0.000 1.141 497 F CA 1.796 59.736 58.000 -0.099 0.000 1.192 497 F CB -0.974 38.056 39.000 0.051 0.000 0.957 497 F HN 0.020 nan 8.300 nan 0.000 0.491 498 F N 1.178 121.032 119.950 -0.159 0.000 2.091 498 F HA -0.264 4.261 4.527 -0.003 0.000 0.299 498 F C 2.454 178.102 175.800 -0.254 0.000 1.103 498 F CA 2.557 60.372 58.000 -0.308 0.000 1.228 498 F CB -1.110 37.858 39.000 -0.054 0.000 0.984 498 F HN 0.046 nan 8.300 nan 0.000 0.477 499 T N -0.056 114.469 114.554 -0.048 0.000 2.652 499 T HA -0.248 4.101 4.350 -0.003 0.000 0.267 499 T C 1.877 176.436 174.700 -0.235 0.000 1.039 499 T CA 1.802 63.851 62.100 -0.085 0.000 1.153 499 T CB -0.357 68.588 68.868 0.129 0.000 0.863 499 T HN 0.031 nan 8.240 nan 0.000 0.428 500 K N 1.165 121.438 120.400 -0.212 0.000 2.032 500 K HA -0.050 4.268 4.320 -0.003 0.000 0.209 500 K C 2.078 178.405 176.600 -0.455 0.000 1.048 500 K CA 1.054 57.172 56.287 -0.280 0.000 0.927 500 K CB -0.922 31.381 32.500 -0.327 0.000 0.712 500 K HN 0.245 nan 8.250 nan 0.000 0.441 501 L N 1.025 121.815 121.223 -0.722 0.000 2.131 501 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 501 L C 2.030 178.554 176.870 -0.577 0.000 1.092 501 L CA 1.876 56.262 54.840 -0.756 0.000 0.759 501 L CB -0.427 40.929 42.059 -1.172 0.000 0.903 501 L HN 0.206 nan 8.230 nan 0.000 0.435 502 K N -1.248 118.760 120.400 -0.655 0.000 2.186 502 K HA -0.070 4.249 4.320 -0.003 0.000 0.202 502 K C 1.806 178.224 176.600 -0.303 0.000 1.052 502 K CA 1.424 57.389 56.287 -0.538 0.000 0.965 502 K CB 0.017 32.100 32.500 -0.696 0.000 0.746 502 K HN 0.590 nan 8.250 nan 0.000 0.457 503 T N -3.248 111.155 114.554 -0.251 0.000 3.037 503 T HA 0.253 4.601 4.350 -0.003 0.000 0.252 503 T C 1.462 176.087 174.700 -0.125 0.000 1.073 503 T CA 0.361 62.371 62.100 -0.150 0.000 1.091 503 T CB 0.636 69.443 68.868 -0.102 0.000 0.935 503 T HN 0.125 nan 8.240 nan 0.000 0.488 504 A N 0.479 123.205 122.820 -0.156 0.000 2.419 504 A HA 0.741 5.059 4.320 -0.003 0.000 0.233 504 A C 1.287 178.800 177.584 -0.119 0.000 1.217 504 A CA 0.311 52.278 52.037 -0.118 0.000 0.944 504 A CB -0.149 18.787 19.000 -0.108 0.000 1.025 504 A HN 1.395 nan 8.150 nan 0.000 0.524 505 G N -1.600 107.107 108.800 -0.156 0.000 2.746 505 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.685 505 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.685 505 G C 0.254 175.102 174.900 -0.086 0.000 1.350 505 G CA 0.077 45.117 45.100 -0.099 0.000 0.837 505 G HN 0.981 nan 8.290 nan 0.000 0.564 506 Y N 0.484 120.719 120.300 -0.108 0.000 2.114 506 Y HA -0.212 4.336 4.550 -0.003 0.000 0.282 506 Y C 3.007 178.887 175.900 -0.034 0.000 1.165 506 Y CA 2.934 61.002 58.100 -0.053 0.000 1.148 506 Y CB -0.108 38.343 38.460 -0.014 0.000 0.972 506 Y HN 0.649 nan 8.280 nan 0.000 0.504 507 Q N 0.498 120.273 119.800 -0.041 0.000 2.376 507 Q HA -0.175 4.163 4.340 -0.003 0.000 0.211 507 Q C 1.826 177.729 176.000 -0.161 0.000 0.986 507 Q CA 1.426 57.166 55.803 -0.105 0.000 0.886 507 Q CB -0.459 28.285 28.738 0.011 0.000 0.927 507 Q HN 0.594 nan 8.270 nan 0.000 0.457 508 A N -1.308 121.401 122.820 -0.185 0.000 2.220 508 A HA 0.164 4.482 4.320 -0.003 0.000 0.211 508 A C 1.375 178.834 177.584 -0.210 0.000 1.176 508 A CA 0.742 52.695 52.037 -0.140 0.000 0.834 508 A CB 0.362 19.286 19.000 -0.128 0.000 0.868 508 A HN 0.297 nan 8.150 nan 0.000 0.488 509 V N -2.847 116.824 119.914 -0.406 0.000 3.398 509 V HA 0.111 4.229 4.120 -0.003 0.000 0.298 509 V C 1.583 177.567 176.094 -0.182 0.000 1.496 509 V CA 0.659 62.583 62.300 -0.626 0.000 1.044 509 V CB -0.516 30.755 31.823 -0.920 0.000 0.880 509 V HN 0.537 nan 8.190 nan 0.000 0.443 510 K N 1.613 121.774 120.400 -0.399 0.000 2.218 510 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 510 K C 1.899 178.545 176.600 0.076 0.000 1.046 510 K CA 1.881 57.938 56.287 -0.383 0.000 0.933 510 K CB -0.368 31.724 32.500 -0.680 0.000 0.728 510 K HN 0.461 nan 8.250 nan 0.000 0.454 511 R N -0.750 119.873 120.500 0.205 0.000 2.317 511 R HA 0.029 4.367 4.340 -0.003 0.000 0.208 511 R C 1.052 177.576 176.300 0.373 0.000 0.914 511 R CA 0.287 56.541 56.100 0.257 0.000 1.060 511 R CB 0.020 30.435 30.300 0.192 0.000 1.015 511 R HN 0.302 nan 8.270 nan 0.000 0.498 512 W N 0.997 122.384 121.300 0.145 0.000 2.425 512 W HA -0.056 4.603 4.660 -0.002 0.000 0.277 512 W C 1.510 178.118 176.519 0.148 0.000 1.231 512 W CA 1.059 58.514 57.345 0.183 0.000 1.248 512 W CB -0.371 29.277 29.460 0.314 0.000 1.117 512 W HN -0.063 nan 8.180 nan 0.000 0.568 513 T N -2.559 112.222 114.554 0.378 0.000 3.240 513 T HA 0.226 4.574 4.350 -0.003 0.000 0.248 513 T C 1.112 175.889 174.700 0.129 0.000 0.929 513 T CA -0.338 61.880 62.100 0.196 0.000 0.939 513 T CB 0.190 69.176 68.868 0.197 0.000 1.114 513 T HN 0.087 nan 8.240 nan 0.000 0.558 514 K N 1.547 122.022 120.400 0.125 0.000 2.228 514 K HA 0.114 4.432 4.320 -0.003 0.000 0.202 514 K C 1.437 178.069 176.600 0.053 0.000 1.051 514 K CA 0.657 56.997 56.287 0.088 0.000 0.960 514 K CB 0.169 32.718 32.500 0.082 0.000 0.743 514 K HN 0.256 nan 8.250 nan 0.000 0.458 515 K N 0.442 120.865 120.400 0.038 0.000 2.514 515 K HA 0.152 4.470 4.320 -0.003 0.000 0.207 515 K C -1.115 175.484 176.600 -0.002 0.000 1.035 515 K CA -0.206 56.093 56.287 0.019 0.000 1.113 515 K CB 1.684 34.196 32.500 0.019 0.000 0.846 515 K HN -0.092 nan 8.250 nan 0.000 0.491 516 V N 0.907 120.803 119.914 -0.030 0.000 2.851 516 V HA 0.178 4.296 4.120 -0.003 0.000 0.307 516 V C -2.028 173.997 176.094 -0.115 0.000 1.129 516 V CA -0.893 61.349 62.300 -0.095 0.000 0.932 516 V CB 2.118 33.815 31.823 -0.211 0.000 1.024 516 V HN 0.113 nan 8.190 nan 0.000 0.426 517 D N 4.936 125.285 120.400 -0.086 0.000 2.441 517 D HA 0.267 4.905 4.640 -0.003 0.000 0.221 517 D C 1.029 177.245 176.300 -0.140 0.000 1.156 517 D CA 0.174 54.146 54.000 -0.047 0.000 0.896 517 D CB 1.471 42.286 40.800 0.025 0.000 1.028 517 D HN 0.283 nan 8.370 nan 0.000 0.509 518 V N 3.641 123.389 119.914 -0.277 0.000 2.313 518 V HA -0.305 3.813 4.120 -0.003 0.000 0.253 518 V C 1.648 177.519 176.094 -0.371 0.000 1.070 518 V CA 1.744 63.802 62.300 -0.403 0.000 1.057 518 V CB -0.643 30.874 31.823 -0.510 0.000 0.653 518 V HN 0.595 nan 8.190 nan 0.000 0.450 519 F N 0.292 120.156 119.950 -0.144 0.000 2.802 519 F HA 0.025 4.550 4.527 -0.003 0.000 0.300 519 F C 2.023 177.622 175.800 -0.335 0.000 1.168 519 F CA 0.738 58.477 58.000 -0.435 0.000 1.433 519 F CB -0.446 38.377 39.000 -0.294 0.000 1.115 519 F HN 0.257 nan 8.300 nan 0.000 0.582 520 S N -1.233 114.439 115.700 -0.047 0.000 2.572 520 S HA 0.360 4.828 4.470 -0.003 0.000 0.228 520 S C 0.105 174.707 174.600 0.004 0.000 0.963 520 S CA -0.338 57.854 58.200 -0.014 0.000 0.939 520 S CB -0.792 62.411 63.200 0.006 0.000 0.804 520 S HN -0.052 nan 8.310 nan 0.000 0.480 521 V N 0.537 120.464 119.914 0.021 0.000 3.158 521 V HA 0.491 4.609 4.120 -0.003 0.000 0.315 521 V C 0.287 176.515 176.094 0.223 0.000 1.148 521 V CA -0.886 61.479 62.300 0.109 0.000 1.042 521 V CB 1.633 33.536 31.823 0.134 0.000 1.101 521 V HN 0.109 nan 8.190 nan 0.000 0.448 522 D N 0.022 120.562 120.400 0.234 0.000 2.262 522 D HA 0.288 4.926 4.640 -0.003 0.000 0.212 522 D C 0.203 176.713 176.300 0.351 0.000 0.964 522 D CA 1.235 55.415 54.000 0.299 0.000 0.875 522 D CB 0.855 41.763 40.800 0.179 0.000 0.996 522 D HN 0.372 nan 8.370 nan 0.000 0.497 523 I N 1.322 122.043 120.570 0.252 0.000 2.498 523 I HA 0.245 4.413 4.170 -0.003 0.000 0.290 523 I C -0.848 175.380 176.117 0.184 0.000 1.032 523 I CA -0.604 60.807 61.300 0.186 0.000 1.073 523 I CB 2.776 40.837 38.000 0.102 0.000 1.251 523 I HN -0.335 nan 8.210 nan 0.000 0.426 524 L N 6.793 128.121 121.223 0.175 0.000 2.298 524 L HA 0.518 4.856 4.340 -0.003 0.000 0.284 524 L C -0.652 176.326 176.870 0.180 0.000 1.013 524 L CA -0.580 54.401 54.840 0.235 0.000 0.824 524 L CB 1.317 43.582 42.059 0.343 0.000 1.221 524 L HN 0.377 nan 8.230 nan 0.000 0.418 525 L N 4.609 125.909 121.223 0.129 0.000 2.276 525 L HA 0.432 4.770 4.340 -0.003 0.000 0.286 525 L C -0.404 176.570 176.870 0.173 0.000 1.061 525 L CA -0.619 54.266 54.840 0.075 0.000 0.807 525 L CB 1.738 43.779 42.059 -0.029 0.000 1.177 525 L HN 0.324 nan 8.230 nan 0.000 0.429 526 V N 4.669 124.648 119.914 0.110 0.000 2.327 526 V HA 0.269 4.387 4.120 -0.003 0.000 0.272 526 V C -2.274 173.846 176.094 0.043 0.000 1.019 526 V CA -1.658 60.707 62.300 0.109 0.000 0.814 526 V CB 1.164 33.011 31.823 0.039 0.000 1.040 526 V HN 0.596 nan 8.190 nan 0.000 0.440 527 P HA 0.373 nan 4.420 nan 0.000 0.271 527 P C -0.499 176.882 177.300 0.135 0.000 1.218 527 P CA 0.092 63.226 63.100 0.057 0.000 0.780 527 P CB 0.912 32.619 31.700 0.011 0.000 0.901 528 I N 1.920 122.586 120.570 0.160 0.000 2.498 528 I HA 0.273 4.442 4.170 -0.003 0.000 0.290 528 I C 0.109 176.380 176.117 0.258 0.000 1.032 528 I CA -0.683 60.693 61.300 0.128 0.000 1.073 528 I CB 1.666 39.564 38.000 -0.171 0.000 1.251 528 I HN 0.396 nan 8.210 nan 0.000 0.426 529 H N 7.400 126.507 119.070 0.062 0.000 2.504 529 H HA 0.416 4.971 4.556 -0.003 0.000 0.322 529 H C -0.927 174.280 175.328 -0.202 0.000 1.055 529 H CA -0.552 55.283 56.048 -0.355 0.000 1.231 529 H CB 1.589 31.090 29.762 -0.435 0.000 1.417 529 H HN 0.534 nan 8.280 nan 0.000 0.472 530 L N 5.569 126.365 121.223 -0.711 0.000 3.096 530 L HA 0.182 4.520 4.340 -0.003 0.000 0.247 530 L C 1.451 177.990 176.870 -0.551 0.000 1.321 530 L CA 0.397 54.983 54.840 -0.424 0.000 1.044 530 L CB 0.387 42.361 42.059 -0.142 0.000 1.434 530 L HN 1.118 nan 8.230 nan 0.000 0.533 531 G N 1.173 109.371 108.800 -1.003 0.000 3.444 531 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.222 531 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.222 531 G C 0.706 175.416 174.900 -0.317 0.000 1.358 531 G CA 0.731 45.527 45.100 -0.507 0.000 0.880 531 G HN 0.455 nan 8.290 nan 0.000 0.555 532 V N -2.476 117.270 119.914 -0.281 0.000 3.261 532 V HA 0.705 4.823 4.120 -0.003 0.000 0.330 532 V C -0.201 175.656 176.094 -0.395 0.000 1.461 532 V CA 0.709 62.947 62.300 -0.102 0.000 1.127 532 V CB 0.235 32.149 31.823 0.151 0.000 1.044 532 V HN 1.279 nan 8.190 nan 0.000 0.499 533 H N -0.788 117.932 119.070 -0.584 0.000 2.996 533 H HA 0.651 5.205 4.556 -0.003 0.000 0.368 533 H C -2.206 172.817 175.328 -0.507 0.000 1.185 533 H CA -1.117 54.637 56.048 -0.490 0.000 1.160 533 H CB 1.825 31.402 29.762 -0.308 0.000 1.820 533 H HN 0.285 nan 8.280 nan 0.000 0.547 534 W N 3.477 124.388 121.300 -0.649 0.000 2.606 534 W HA 0.629 5.287 4.660 -0.003 0.000 0.332 534 W C -0.608 175.537 176.519 -0.624 0.000 1.052 534 W CA -0.327 56.741 57.345 -0.462 0.000 1.223 534 W CB 1.689 30.999 29.460 -0.250 0.000 1.383 534 W HN 0.549 nan 8.180 nan 0.000 0.524 535 C N 2.062 121.325 119.300 -0.062 0.000 3.285 535 C HA 0.755 5.213 4.460 -0.003 0.000 0.320 535 C C -1.085 173.840 174.990 -0.107 0.000 1.411 535 C CA -0.801 58.110 59.018 -0.179 0.000 1.429 535 C CB 1.488 29.072 27.740 -0.259 0.000 1.812 535 C HN 0.515 nan 8.230 nan 0.000 0.454 536 L N 1.591 122.697 121.223 -0.196 0.000 2.431 536 L HA 0.856 5.194 4.340 -0.003 0.000 0.266 536 L C -0.511 176.291 176.870 -0.113 0.000 0.978 536 L CA -0.109 54.663 54.840 -0.113 0.000 0.822 536 L CB 1.538 43.559 42.059 -0.063 0.000 1.310 536 L HN 0.928 nan 8.230 nan 0.000 0.409 537 A N 4.309 127.096 122.820 -0.055 0.000 2.342 537 A HA 0.869 5.187 4.320 -0.003 0.000 0.323 537 A C -1.535 176.083 177.584 0.057 0.000 1.125 537 A CA -0.542 51.511 52.037 0.027 0.000 0.785 537 A CB 1.696 20.675 19.000 -0.035 0.000 1.221 537 A HN 0.556 nan 8.150 nan 0.000 0.463 538 V N 2.725 122.711 119.914 0.120 0.000 2.525 538 V HA 0.358 4.476 4.120 -0.003 0.000 0.299 538 V C -0.466 175.695 176.094 0.110 0.000 1.034 538 V CA -0.612 61.747 62.300 0.099 0.000 0.863 538 V CB 1.573 33.445 31.823 0.081 0.000 0.999 538 V HN 0.645 nan 8.190 nan 0.000 0.423 539 V N 3.778 123.741 119.914 0.081 0.000 2.364 539 V HA 0.375 4.493 4.120 -0.003 0.000 0.272 539 V C -0.187 175.905 176.094 -0.003 0.000 1.036 539 V CA -0.135 62.187 62.300 0.036 0.000 0.880 539 V CB 1.486 33.242 31.823 -0.112 0.000 0.991 539 V HN 0.888 nan 8.190 nan 0.000 0.460 540 D N 4.306 124.739 120.400 0.056 0.000 2.464 540 D HA 0.295 4.933 4.640 -0.003 0.000 0.243 540 D C 0.666 177.013 176.300 0.078 0.000 1.104 540 D CA -0.414 53.632 54.000 0.075 0.000 0.883 540 D CB 0.981 41.832 40.800 0.086 0.000 1.050 540 D HN 0.395 nan 8.370 nan 0.000 0.524 541 F N 1.935 122.073 119.950 0.314 0.000 2.408 541 F HA -0.073 4.452 4.527 -0.003 0.000 0.300 541 F C 2.328 178.187 175.800 0.100 0.000 1.090 541 F CA 0.656 58.865 58.000 0.349 0.000 1.427 541 F CB 0.189 39.453 39.000 0.440 0.000 1.070 541 F HN 0.205 nan 8.300 nan 0.000 0.549 542 R N 0.638 121.274 120.500 0.227 0.000 2.052 542 R HA -0.051 4.288 4.340 -0.003 0.000 0.226 542 R C 1.888 178.188 176.300 0.001 0.000 1.145 542 R CA 1.140 57.307 56.100 0.111 0.000 0.952 542 R CB -0.423 29.940 30.300 0.105 0.000 0.847 542 R HN 0.168 nan 8.270 nan 0.000 0.431 543 K N 0.867 121.254 120.400 -0.021 0.000 2.504 543 K HA -0.032 4.286 4.320 -0.003 0.000 0.195 543 K C 0.425 176.892 176.600 -0.222 0.000 1.036 543 K CA 0.333 56.577 56.287 -0.072 0.000 0.984 543 K CB 0.076 32.571 32.500 -0.010 0.000 0.788 543 K HN 0.054 nan 8.250 nan 0.000 0.488 544 K N 1.064 121.236 120.400 -0.380 0.000 3.129 544 K HA -0.205 4.113 4.320 -0.003 0.000 0.273 544 K C -1.311 174.555 176.600 -1.223 0.000 1.123 544 K CA 0.910 56.564 56.287 -1.055 0.000 0.800 544 K CB -1.358 30.634 32.500 -0.846 0.000 1.238 544 K HN 0.548 nan 8.250 nan 0.000 0.492 545 N N -0.712 117.711 118.700 -0.461 0.000 2.357 545 N HA 0.558 5.296 4.740 -0.003 0.000 0.284 545 N C -0.800 174.896 175.510 0.310 0.000 1.236 545 N CA -1.049 52.034 53.050 0.056 0.000 0.774 545 N CB 1.130 39.711 38.487 0.155 0.000 1.534 545 N HN 0.041 nan 8.380 nan 0.000 0.478 546 I N 0.338 121.140 120.570 0.387 0.000 2.354 546 I HA 0.360 4.528 4.170 -0.003 0.000 0.286 546 I C -0.218 175.940 176.117 0.068 0.000 1.007 546 I CA -0.652 60.797 61.300 0.249 0.000 1.167 546 I CB 1.529 39.675 38.000 0.244 0.000 1.320 546 I HN 0.663 nan 8.210 nan 0.000 0.458 547 T N 5.331 119.848 114.554 -0.061 0.000 2.807 547 T HA 0.398 4.746 4.350 -0.003 0.000 0.279 547 T C -1.026 173.524 174.700 -0.251 0.000 0.993 547 T CA -0.394 61.426 62.100 -0.467 0.000 0.970 547 T CB 1.005 69.366 68.868 -0.844 0.000 0.950 547 T HN 0.364 nan 8.240 nan 0.000 0.441 548 Y N 4.650 124.660 120.300 -0.483 0.000 2.308 548 Y HA 0.567 5.115 4.550 -0.003 0.000 0.329 548 Y C -1.539 174.115 175.900 -0.409 0.000 1.111 548 Y CA -0.754 57.183 58.100 -0.272 0.000 1.179 548 Y CB 0.729 39.059 38.460 -0.217 0.000 1.201 548 Y HN 0.687 nan 8.280 nan 0.000 0.483 549 Y N 4.545 124.435 120.300 -0.684 0.000 2.331 549 Y HA 0.322 4.871 4.550 -0.003 0.000 0.334 549 Y C -0.644 174.950 175.900 -0.510 0.000 0.960 549 Y CA -1.170 56.639 58.100 -0.486 0.000 1.130 549 Y CB 1.360 39.625 38.460 -0.325 0.000 1.164 549 Y HN 0.547 nan 8.280 nan 0.000 0.458 550 D N 1.059 121.381 120.400 -0.129 0.000 2.696 550 D HA 0.174 4.812 4.640 -0.003 0.000 0.251 550 D C 0.306 176.696 176.300 0.150 0.000 1.188 550 D CA -0.231 53.785 54.000 0.026 0.000 0.876 550 D CB 1.847 42.738 40.800 0.151 0.000 1.334 550 D HN 0.535 nan 8.370 nan 0.000 0.540 551 S N 2.464 118.262 115.700 0.163 0.000 2.603 551 S HA 0.045 4.514 4.470 -0.003 0.000 0.220 551 S C 1.340 175.867 174.600 -0.122 0.000 0.967 551 S CA 0.071 58.246 58.200 -0.042 0.000 0.920 551 S CB -0.013 62.887 63.200 -0.501 0.000 0.773 551 S HN 0.566 nan 8.310 nan 0.000 0.529 552 M N 0.665 120.265 119.600 -0.001 0.000 2.412 552 M HA 0.306 4.784 4.480 -0.003 0.000 0.315 552 M C 1.304 177.583 176.300 -0.034 0.000 1.092 552 M CA 0.387 55.647 55.300 -0.068 0.000 0.974 552 M CB 0.663 33.155 32.600 -0.181 0.000 1.437 552 M HN 0.542 nan 8.290 nan 0.000 0.524 553 G N 0.911 109.717 108.800 0.011 0.000 2.162 553 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.260 553 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.260 553 G C 0.413 175.339 174.900 0.043 0.000 0.976 553 G CA -0.001 45.110 45.100 0.018 0.000 0.655 553 G HN 0.613 nan 8.290 nan 0.000 0.533 554 G N -1.179 107.677 108.800 0.093 0.000 2.684 554 G HA2 0.513 4.471 3.960 -0.003 0.000 0.255 554 G HA3 0.513 4.471 3.960 -0.003 0.000 0.255 554 G C 0.830 175.805 174.900 0.125 0.000 1.219 554 G CA 0.247 45.410 45.100 0.104 0.000 0.901 554 G HN 0.331 nan 8.290 nan 0.000 0.548 555 I N -0.600 119.972 120.570 0.004 0.000 3.443 555 I HA 0.187 4.355 4.170 -0.003 0.000 0.277 555 I C 1.219 177.105 176.117 -0.385 0.000 1.169 555 I CA -0.265 60.990 61.300 -0.075 0.000 1.419 555 I CB -0.338 37.627 38.000 -0.059 0.000 1.331 555 I HN 0.467 nan 8.210 nan 0.000 0.458 556 N N 2.268 120.683 118.700 -0.474 0.000 2.698 556 N HA -0.240 4.498 4.740 -0.003 0.000 0.258 556 N C 0.479 175.670 175.510 -0.532 0.000 0.978 556 N CA 0.446 53.089 53.050 -0.679 0.000 0.777 556 N CB -0.790 36.867 38.487 -1.382 0.000 0.907 556 N HN 0.353 nan 8.380 nan 0.000 0.543 557 N N 0.297 118.842 118.700 -0.259 0.000 2.453 557 N HA -0.125 4.613 4.740 -0.003 0.000 0.183 557 N C 1.545 177.006 175.510 -0.082 0.000 1.041 557 N CA 0.487 53.459 53.050 -0.131 0.000 0.900 557 N CB 0.061 38.520 38.487 -0.046 0.000 0.961 557 N HN 0.657 nan 8.380 nan 0.000 0.443 558 E N 1.071 121.213 120.200 -0.097 0.000 2.106 558 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 558 E C 1.731 178.343 176.600 0.019 0.000 0.984 558 E CA 0.827 57.207 56.400 -0.033 0.000 0.806 558 E CB 0.066 29.745 29.700 -0.035 0.000 0.750 558 E HN 0.259 nan 8.360 nan 0.000 0.458 559 A N 0.697 123.514 122.820 -0.006 0.000 1.908 559 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 559 A C 2.466 180.134 177.584 0.140 0.000 1.181 559 A CA 1.551 53.679 52.037 0.150 0.000 0.627 559 A CB -0.939 18.003 19.000 -0.098 0.000 0.818 559 A HN 0.533 nan 8.150 nan 0.000 0.445 560 C N -1.013 118.313 119.300 0.044 0.000 2.435 560 C HA -0.018 4.440 4.460 -0.003 0.000 0.279 560 C C 2.807 177.851 174.990 0.090 0.000 1.321 560 C CA 0.822 59.885 59.018 0.076 0.000 1.752 560 C CB -1.286 26.489 27.740 0.059 0.000 1.959 560 C HN 0.575 nan 8.230 nan 0.000 0.500 561 R N 0.617 121.159 120.500 0.069 0.000 2.090 561 R HA 0.024 4.362 4.340 -0.003 0.000 0.228 561 R C 2.053 178.387 176.300 0.056 0.000 1.110 561 R CA 1.105 57.241 56.100 0.060 0.000 0.973 561 R CB -0.351 29.972 30.300 0.038 0.000 0.869 561 R HN 0.522 nan 8.270 nan 0.000 0.440 562 I N 1.156 121.767 120.570 0.068 0.000 2.163 562 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 562 I C 2.257 178.419 176.117 0.075 0.000 1.085 562 I CA 1.424 62.750 61.300 0.042 0.000 1.347 562 I CB -0.215 37.800 38.000 0.024 0.000 1.044 562 I HN 0.158 nan 8.210 nan 0.000 0.408 563 L N -0.282 121.017 121.223 0.127 0.000 2.093 563 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 563 L C 2.513 179.434 176.870 0.086 0.000 1.085 563 L CA 0.794 55.709 54.840 0.126 0.000 0.755 563 L CB -0.464 41.664 42.059 0.115 0.000 0.904 563 L HN 0.300 nan 8.230 nan 0.000 0.435 564 L N -0.295 120.954 121.223 0.044 0.000 2.156 564 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 564 L C 2.471 179.312 176.870 -0.048 0.000 1.095 564 L CA 1.531 56.354 54.840 -0.028 0.000 0.770 564 L CB -0.452 41.632 42.059 0.042 0.000 0.914 564 L HN 0.146 nan 8.230 nan 0.000 0.439 565 Q N -1.308 118.492 119.800 -0.000 0.000 2.046 565 Q HA -0.265 4.073 4.340 -0.003 0.000 0.200 565 Q C 2.134 178.089 176.000 -0.075 0.000 0.975 565 Q CA 2.137 57.922 55.803 -0.030 0.000 0.836 565 Q CB -0.709 28.022 28.738 -0.013 0.000 0.896 565 Q HN 0.650 nan 8.270 nan 0.000 0.428 566 Y N 0.325 120.552 120.300 -0.122 0.000 2.081 566 Y HA -0.266 4.282 4.550 -0.003 0.000 0.280 566 Y C 1.706 177.507 175.900 -0.164 0.000 1.163 566 Y CA 1.986 60.025 58.100 -0.102 0.000 1.135 566 Y CB -0.409 38.051 38.460 0.000 0.000 0.970 566 Y HN 0.146 nan 8.280 nan 0.000 0.498 567 L N 0.103 121.192 121.223 -0.224 0.000 2.129 567 L HA -0.287 4.051 4.340 -0.003 0.000 0.212 567 L C 2.448 178.990 176.870 -0.546 0.000 1.087 567 L CA 1.780 56.320 54.840 -0.500 0.000 0.757 567 L CB -0.553 40.952 42.059 -0.923 0.000 0.896 567 L HN 0.266 nan 8.230 nan 0.000 0.434 568 K N -0.511 119.659 120.400 -0.384 0.000 2.057 568 K HA -0.154 4.165 4.320 -0.003 0.000 0.206 568 K C 2.153 178.596 176.600 -0.262 0.000 1.050 568 K CA 1.109 57.281 56.287 -0.191 0.000 0.935 568 K CB -0.042 32.407 32.500 -0.085 0.000 0.715 568 K HN 0.411 nan 8.250 nan 0.000 0.439 569 Q N 0.290 119.806 119.800 -0.474 0.000 2.172 569 Q HA -0.105 4.233 4.340 -0.003 0.000 0.200 569 Q C 1.891 177.502 176.000 -0.648 0.000 0.964 569 Q CA 0.755 56.114 55.803 -0.740 0.000 0.855 569 Q CB 0.156 28.038 28.738 -1.427 0.000 0.918 569 Q HN 0.252 nan 8.270 nan 0.000 0.444 570 E N 0.729 120.608 120.200 -0.534 0.000 2.028 570 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 570 E C 2.045 178.721 176.600 0.127 0.000 0.988 570 E CA 0.808 57.132 56.400 -0.127 0.000 0.799 570 E CB -0.305 29.284 29.700 -0.185 0.000 0.755 570 E HN 0.108 nan 8.360 nan 0.000 0.447 571 S N 0.078 115.866 115.700 0.148 0.000 2.423 571 S HA -0.151 4.317 4.470 -0.003 0.000 0.238 571 S C 1.965 176.521 174.600 -0.074 0.000 1.028 571 S CA 0.879 58.999 58.200 -0.132 0.000 1.000 571 S CB -0.118 62.950 63.200 -0.221 0.000 0.797 571 S HN 0.175 nan 8.310 nan 0.000 0.487 572 I N 0.143 120.678 120.570 -0.057 0.000 2.512 572 I HA -0.021 4.148 4.170 -0.003 0.000 0.247 572 I C 2.214 178.333 176.117 0.003 0.000 1.094 572 I CA 1.190 62.465 61.300 -0.042 0.000 1.427 572 I CB -0.305 37.654 38.000 -0.068 0.000 1.149 572 I HN 0.261 nan 8.210 nan 0.000 0.438 573 D N 0.715 121.130 120.400 0.025 0.000 2.123 573 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 573 D C 2.069 178.434 176.300 0.108 0.000 0.992 573 D CA 1.491 55.555 54.000 0.107 0.000 0.833 573 D CB 0.325 41.270 40.800 0.243 0.000 0.954 573 D HN 0.013 nan 8.370 nan 0.000 0.455 574 K N -0.203 120.268 120.400 0.119 0.000 2.190 574 K HA 0.140 4.458 4.320 -0.003 0.000 0.202 574 K C 1.680 178.330 176.600 0.083 0.000 1.045 574 K CA 0.575 56.935 56.287 0.123 0.000 0.976 574 K CB 0.065 32.674 32.500 0.182 0.000 0.849 574 K HN 0.135 nan 8.250 nan 0.000 0.468 575 K N 0.725 121.157 120.400 0.053 0.000 2.374 575 K HA 0.154 4.472 4.320 -0.003 0.000 0.196 575 K C -0.095 176.492 176.600 -0.022 0.000 1.023 575 K CA -0.217 56.068 56.287 -0.004 0.000 1.103 575 K CB 0.559 33.009 32.500 -0.083 0.000 0.848 575 K HN -0.132 nan 8.250 nan 0.000 0.528 576 R N 1.134 121.628 120.500 -0.010 0.000 3.946 576 R HA -0.192 4.146 4.340 -0.003 0.000 0.329 576 R C -0.294 175.989 176.300 -0.028 0.000 1.209 576 R CA 1.469 57.562 56.100 -0.012 0.000 0.909 576 R CB -2.019 28.280 30.300 -0.001 0.000 1.355 576 R HN 0.563 nan 8.270 nan 0.000 0.539 577 K N -1.260 119.110 120.400 -0.051 0.000 2.316 577 K HA 0.603 4.921 4.320 -0.003 0.000 0.234 577 K C -0.695 175.873 176.600 -0.053 0.000 1.054 577 K CA -0.984 55.270 56.287 -0.054 0.000 0.879 577 K CB 1.536 33.992 32.500 -0.072 0.000 1.252 577 K HN 0.007 nan 8.250 nan 0.000 0.471 578 E N 0.729 120.905 120.200 -0.041 0.000 2.156 578 E HA 0.196 4.544 4.350 -0.003 0.000 0.279 578 E C -1.305 175.295 176.600 0.000 0.000 0.965 578 E CA -0.961 55.429 56.400 -0.017 0.000 0.789 578 E CB 0.664 30.354 29.700 -0.017 0.000 1.098 578 E HN 0.438 nan 8.360 nan 0.000 0.397 579 F N 3.553 123.420 119.950 -0.138 0.000 2.608 579 F HA 0.029 4.554 4.527 -0.003 0.000 0.380 579 F C 0.215 175.971 175.800 -0.073 0.000 1.083 579 F CA 0.154 58.069 58.000 -0.142 0.000 1.266 579 F CB 0.584 39.499 39.000 -0.140 0.000 1.076 579 F HN 0.375 nan 8.300 nan 0.000 0.574 580 D N 4.067 124.024 120.400 -0.738 0.000 2.456 580 D HA 0.098 4.736 4.640 -0.003 0.000 0.219 580 D C 1.107 177.044 176.300 -0.605 0.000 1.126 580 D CA 0.096 53.808 54.000 -0.480 0.000 0.890 580 D CB 0.777 41.428 40.800 -0.247 0.000 1.025 580 D HN 0.649 nan 8.370 nan 0.000 0.511 581 T N 0.501 114.859 114.554 -0.326 0.000 3.072 581 T HA -0.087 4.262 4.350 -0.003 0.000 0.266 581 T C 0.951 175.828 174.700 0.295 0.000 1.127 581 T CA -0.230 61.849 62.100 -0.035 0.000 1.107 581 T CB -0.447 68.463 68.868 0.070 0.000 0.910 581 T HN 0.423 nan 8.240 nan 0.000 0.513 582 N N 1.131 119.915 118.700 0.140 0.000 2.315 582 N HA 0.174 4.912 4.740 -0.003 0.000 0.270 582 N C 1.247 176.838 175.510 0.135 0.000 1.329 582 N CA 0.737 53.857 53.050 0.117 0.000 0.860 582 N CB -0.396 38.116 38.487 0.042 0.000 1.095 582 N HN 0.578 nan 8.380 nan 0.000 0.487 583 G N 3.094 111.950 108.800 0.094 0.000 2.194 583 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.236 583 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.236 583 G C -0.395 174.466 174.900 -0.065 0.000 0.987 583 G CA -0.317 44.775 45.100 -0.014 0.000 0.635 583 G HN 0.619 nan 8.290 nan 0.000 0.520 584 W N 1.992 123.328 121.300 0.060 0.000 2.368 584 W HA 0.572 5.230 4.660 -0.003 0.000 0.316 584 W C 0.801 177.383 176.519 0.105 0.000 1.375 584 W CA 0.075 57.485 57.345 0.110 0.000 1.261 584 W CB 0.671 30.231 29.460 0.167 0.000 1.298 584 W HN 0.259 nan 8.180 nan 0.000 0.539 585 Q N 4.500 124.442 119.800 0.236 0.000 2.325 585 Q HA 0.413 4.751 4.340 -0.003 0.000 0.262 585 Q C -1.111 175.100 176.000 0.352 0.000 0.968 585 Q CA -0.510 55.424 55.803 0.219 0.000 0.877 585 Q CB 0.708 29.499 28.738 0.088 0.000 1.253 585 Q HN 0.499 nan 8.270 nan 0.000 0.448 586 L N 6.939 128.347 121.223 0.308 0.000 2.276 586 L HA 0.573 4.912 4.340 -0.003 0.000 0.286 586 L C -0.487 176.578 176.870 0.325 0.000 1.024 586 L CA -0.633 54.378 54.840 0.286 0.000 0.826 586 L CB -0.070 42.106 42.059 0.196 0.000 1.211 586 L HN 0.654 nan 8.230 nan 0.000 0.422 587 F N 0.863 120.837 119.950 0.040 0.000 2.754 587 F HA 0.764 5.289 4.527 -0.003 0.000 0.320 587 F C -0.832 174.960 175.800 -0.014 0.000 1.156 587 F CA -0.955 57.046 58.000 0.001 0.000 0.950 587 F CB 2.059 41.050 39.000 -0.016 0.000 1.388 587 F HN 0.166 nan 8.300 nan 0.000 0.485 588 S N 1.383 117.030 115.700 -0.089 0.000 2.594 588 S HA 0.443 4.911 4.470 -0.003 0.000 0.296 588 S C -1.231 173.297 174.600 -0.119 0.000 1.124 588 S CA -0.882 57.196 58.200 -0.204 0.000 1.011 588 S CB 0.852 64.032 63.200 -0.032 0.000 1.016 588 S HN 0.552 nan 8.310 nan 0.000 0.485 589 K N 3.441 123.647 120.400 -0.324 0.000 2.448 589 K HA 0.177 4.495 4.320 -0.003 0.000 0.278 589 K C 0.016 176.573 176.600 -0.071 0.000 1.009 589 K CA 0.171 56.343 56.287 -0.191 0.000 0.995 589 K CB 0.240 32.494 32.500 -0.410 0.000 0.917 589 K HN 0.564 nan 8.250 nan 0.000 0.481 590 K N 0.479 120.870 120.400 -0.016 0.000 2.118 590 K HA 0.074 4.392 4.320 -0.003 0.000 0.264 590 K C 1.392 177.983 176.600 -0.015 0.000 1.000 590 K CA -0.233 56.052 56.287 -0.002 0.000 0.929 590 K CB 0.832 33.339 32.500 0.011 0.000 1.021 590 K HN 0.616 nan 8.250 nan 0.000 0.463 591 S N 1.277 116.973 115.700 -0.006 0.000 2.407 591 S HA -0.240 4.229 4.470 -0.003 0.000 0.235 591 S C 1.412 176.009 174.600 -0.005 0.000 1.036 591 S CA 1.341 59.537 58.200 -0.006 0.000 1.013 591 S CB -0.322 62.874 63.200 -0.007 0.000 0.820 591 S HN 0.710 nan 8.310 nan 0.000 0.476 592 Q N 0.533 120.330 119.800 -0.005 0.000 2.403 592 Q HA 0.206 4.544 4.340 -0.003 0.000 0.203 592 Q C 1.038 177.034 176.000 -0.006 0.000 0.932 592 Q CA 0.567 56.368 55.803 -0.003 0.000 0.945 592 Q CB -0.327 28.409 28.738 -0.002 0.000 1.045 592 Q HN 0.766 nan 8.270 nan 0.000 0.511 593 E N 1.127 121.319 120.200 -0.014 0.000 2.340 593 E HA 0.217 4.565 4.350 -0.003 0.000 0.198 593 E C 0.697 177.274 176.600 -0.039 0.000 0.961 593 E CA 0.239 56.626 56.400 -0.021 0.000 0.905 593 E CB 0.585 30.274 29.700 -0.019 0.000 0.884 593 E HN 0.453 nan 8.360 nan 0.000 0.491 594 I N -1.672 118.871 120.570 -0.044 0.000 2.647 594 I HA 0.452 4.621 4.170 -0.003 0.000 0.295 594 I C -2.757 173.398 176.117 0.063 0.000 1.078 594 I CA -3.219 58.051 61.300 -0.051 0.000 1.048 594 I CB 2.081 39.961 38.000 -0.201 0.000 1.239 594 I HN -0.303 nan 8.210 nan 0.000 0.421 595 P HA -0.045 nan 4.420 nan 0.000 0.258 595 P C -1.067 176.420 177.300 0.312 0.000 1.172 595 P CA 0.433 63.687 63.100 0.257 0.000 0.762 595 P CB 0.497 32.342 31.700 0.243 0.000 0.764 596 Q N 2.058 121.913 119.800 0.091 0.000 2.205 596 Q HA 0.205 4.543 4.340 -0.003 0.000 0.249 596 Q C 0.696 176.505 176.000 -0.319 0.000 0.948 596 Q CA -0.553 55.154 55.803 -0.160 0.000 0.895 596 Q CB 1.277 29.970 28.738 -0.075 0.000 1.249 596 Q HN 0.544 nan 8.270 nan 0.000 0.458 597 Q N 0.028 119.453 119.800 -0.625 0.000 2.260 597 Q HA 0.398 4.736 4.340 -0.003 0.000 0.238 597 Q C -0.019 175.927 176.000 -0.090 0.000 0.948 597 Q CA -0.333 55.239 55.803 -0.385 0.000 0.895 597 Q CB 0.990 29.458 28.738 -0.449 0.000 1.218 597 Q HN 0.511 nan 8.270 nan 0.000 0.470 598 M N 1.626 121.245 119.600 0.032 0.000 2.496 598 M HA 0.191 4.669 4.480 -0.003 0.000 0.330 598 M C -1.016 175.306 176.300 0.036 0.000 1.133 598 M CA -0.087 55.231 55.300 0.031 0.000 0.964 598 M CB -0.320 32.315 32.600 0.058 0.000 1.401 598 M HN 0.805 nan 8.290 nan 0.000 0.520 599 N N -1.160 117.561 118.700 0.034 0.000 3.418 599 N HA 0.494 5.232 4.740 -0.003 0.000 0.316 599 N C 0.198 175.724 175.510 0.026 0.000 1.601 599 N CA -0.594 52.482 53.050 0.043 0.000 0.805 599 N CB 0.271 38.796 38.487 0.064 0.000 1.873 599 N HN -0.074 nan 8.380 nan 0.000 0.615 600 G N -1.804 107.032 108.800 0.060 0.000 4.222 600 G HA2 0.419 4.377 3.960 -0.003 0.000 0.301 600 G HA3 0.419 4.377 3.960 -0.003 0.000 0.301 600 G C -0.538 174.386 174.900 0.039 0.000 1.171 600 G CA -0.266 44.862 45.100 0.047 0.000 0.937 600 G HN 0.431 nan 8.290 nan 0.000 0.557 601 S N -0.573 115.133 115.700 0.011 0.000 2.761 601 S HA 0.061 4.529 4.470 -0.003 0.000 0.273 601 S C 1.031 175.627 174.600 -0.007 0.000 1.073 601 S CA -0.193 57.999 58.200 -0.012 0.000 1.048 601 S CB 0.334 63.662 63.200 0.213 0.000 0.955 601 S HN 0.221 nan 8.310 nan 0.000 0.500 602 D N 2.297 122.741 120.400 0.074 0.000 2.378 602 D HA 0.077 4.715 4.640 -0.003 0.000 0.227 602 D C 1.643 178.067 176.300 0.206 0.000 1.012 602 D CA 0.328 54.419 54.000 0.152 0.000 0.905 602 D CB -0.029 40.939 40.800 0.279 0.000 0.895 602 D HN 0.305 nan 8.370 nan 0.000 0.532 603 S N 0.506 116.266 115.700 0.101 0.000 2.372 603 S HA -0.203 4.265 4.470 -0.003 0.000 0.227 603 S C 2.138 176.779 174.600 0.069 0.000 1.044 603 S CA 2.028 60.280 58.200 0.087 0.000 1.050 603 S CB -0.387 62.860 63.200 0.079 0.000 0.901 603 S HN 0.386 nan 8.310 nan 0.000 0.447 604 G N 1.100 109.938 108.800 0.062 0.000 2.422 604 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.218 604 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.218 604 G C 1.488 176.228 174.900 -0.266 0.000 1.146 604 G CA 1.041 46.023 45.100 -0.198 0.000 0.769 604 G HN 0.425 nan 8.290 nan 0.000 0.547 605 M N -0.066 119.421 119.600 -0.188 0.000 2.086 605 M HA 0.093 4.571 4.480 -0.003 0.000 0.261 605 M C 2.367 178.392 176.300 -0.459 0.000 1.067 605 M CA 0.931 56.033 55.300 -0.330 0.000 1.116 605 M CB -1.296 31.153 32.600 -0.251 0.000 1.348 605 M HN 0.235 nan 8.290 nan 0.000 0.407 606 F N 0.634 120.327 119.950 -0.428 0.000 2.102 606 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 606 F C 2.607 177.926 175.800 -0.801 0.000 1.105 606 F CA 1.587 59.182 58.000 -0.675 0.000 1.239 606 F CB -1.090 37.528 39.000 -0.636 0.000 0.991 606 F HN 0.189 nan 8.300 nan 0.000 0.474 607 A N -0.510 122.145 122.820 -0.275 0.000 1.869 607 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 607 A C 2.384 179.852 177.584 -0.194 0.000 1.203 607 A CA 2.188 54.127 52.037 -0.163 0.000 0.638 607 A CB -1.580 17.337 19.000 -0.138 0.000 0.831 607 A HN 0.506 nan 8.150 nan 0.000 0.450 608 C N -0.657 118.456 119.300 -0.311 0.000 2.413 608 C HA -0.091 4.368 4.460 -0.003 0.000 0.278 608 C C 2.783 177.626 174.990 -0.246 0.000 1.224 608 C CA 1.362 60.193 59.018 -0.312 0.000 1.732 608 C CB -0.884 26.440 27.740 -0.694 0.000 2.050 608 C HN 0.546 nan 8.230 nan 0.000 0.463 609 K N 0.214 120.320 120.400 -0.490 0.000 2.103 609 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 609 K C 1.652 178.263 176.600 0.017 0.000 1.048 609 K CA 1.541 57.533 56.287 -0.492 0.000 0.930 609 K CB -0.922 30.786 32.500 -1.320 0.000 0.716 609 K HN 0.712 nan 8.250 nan 0.000 0.444 610 Y N 0.926 121.252 120.300 0.043 0.000 2.081 610 Y HA -0.305 4.244 4.550 -0.003 0.000 0.280 610 Y C 2.511 178.342 175.900 -0.114 0.000 1.163 610 Y CA 0.673 58.789 58.100 0.028 0.000 1.135 610 Y CB -0.226 38.177 38.460 -0.096 0.000 0.970 610 Y HN 0.118 nan 8.280 nan 0.000 0.498 611 A N -0.086 122.754 122.820 0.033 0.000 1.933 611 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 611 A C 1.802 179.387 177.584 0.001 0.000 1.175 611 A CA 1.889 53.901 52.037 -0.041 0.000 0.628 611 A CB -0.748 18.226 19.000 -0.043 0.000 0.814 611 A HN 0.470 nan 8.150 nan 0.000 0.444 612 D N -0.180 120.255 120.400 0.057 0.000 2.103 612 D HA -0.172 4.466 4.640 -0.003 0.000 0.190 612 D C 1.974 178.305 176.300 0.052 0.000 0.997 612 D CA 1.882 55.915 54.000 0.055 0.000 0.833 612 D CB -0.695 40.157 40.800 0.087 0.000 0.961 612 D HN 0.381 nan 8.370 nan 0.000 0.447 613 C N 0.077 119.439 119.300 0.103 0.000 2.413 613 C HA -0.061 4.397 4.460 -0.003 0.000 0.276 613 C C 2.969 177.996 174.990 0.061 0.000 1.236 613 C CA 0.303 59.389 59.018 0.114 0.000 1.735 613 C CB -1.123 26.732 27.740 0.192 0.000 2.031 613 C HN 0.427 nan 8.230 nan 0.000 0.474 614 I N 0.610 121.196 120.570 0.026 0.000 2.208 614 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 614 I C 2.387 178.507 176.117 0.004 0.000 1.097 614 I CA 1.750 63.046 61.300 -0.007 0.000 1.363 614 I CB -0.735 37.207 38.000 -0.097 0.000 1.051 614 I HN 0.316 nan 8.210 nan 0.000 0.413 615 T N 0.440 114.989 114.554 -0.008 0.000 3.007 615 T HA -0.102 4.246 4.350 -0.003 0.000 0.270 615 T C 1.465 176.168 174.700 0.004 0.000 1.107 615 T CA 1.008 63.102 62.100 -0.010 0.000 1.118 615 T CB -0.143 68.701 68.868 -0.041 0.000 0.889 615 T HN 0.359 nan 8.240 nan 0.000 0.506 616 K N 0.675 121.085 120.400 0.018 0.000 2.372 616 K HA 0.096 4.414 4.320 -0.003 0.000 0.200 616 K C -0.206 176.413 176.600 0.033 0.000 1.022 616 K CA -0.108 56.195 56.287 0.025 0.000 1.125 616 K CB 0.560 33.080 32.500 0.034 0.000 0.855 616 K HN 0.015 nan 8.250 nan 0.000 0.524 617 D N 2.051 122.472 120.400 0.035 0.000 2.811 617 D HA -0.178 4.460 4.640 -0.003 0.000 0.231 617 D C -0.572 175.753 176.300 0.042 0.000 1.157 617 D CA 1.112 55.136 54.000 0.039 0.000 0.716 617 D CB -0.432 40.390 40.800 0.037 0.000 1.077 617 D HN 0.302 nan 8.370 nan 0.000 0.428 618 R N -0.205 120.324 120.500 0.048 0.000 2.664 618 R HA 0.537 4.875 4.340 -0.003 0.000 0.286 618 R C -2.520 173.814 176.300 0.057 0.000 0.967 618 R CA -1.695 54.436 56.100 0.053 0.000 0.933 618 R CB 0.860 31.198 30.300 0.063 0.000 1.146 618 R HN -0.129 nan 8.270 nan 0.000 0.468 619 P HA 0.118 nan 4.420 nan 0.000 0.268 619 P C -0.047 177.277 177.300 0.041 0.000 1.204 619 P CA -0.042 63.082 63.100 0.040 0.000 0.768 619 P CB 0.426 32.144 31.700 0.030 0.000 0.842 620 I N 3.361 123.937 120.570 0.010 0.000 2.671 620 I HA -0.089 4.079 4.170 -0.003 0.000 0.285 620 I C 0.915 176.966 176.117 -0.109 0.000 1.148 620 I CA 0.638 61.905 61.300 -0.054 0.000 1.386 620 I CB -0.270 37.655 38.000 -0.125 0.000 1.406 620 I HN 0.465 nan 8.210 nan 0.000 0.540 621 N N 6.410 125.094 118.700 -0.027 0.000 2.351 621 N HA 0.154 4.892 4.740 -0.003 0.000 0.254 621 N C -0.459 175.155 175.510 0.173 0.000 1.241 621 N CA -0.622 52.452 53.050 0.039 0.000 0.883 621 N CB 0.262 38.809 38.487 0.100 0.000 1.202 621 N HN 0.383 nan 8.380 nan 0.000 0.512 622 F N -0.946 119.159 119.950 0.259 0.000 2.611 622 F HA 0.930 5.455 4.527 -0.003 0.000 0.374 622 F C 0.214 176.053 175.800 0.064 0.000 1.110 622 F CA -0.804 57.418 58.000 0.371 0.000 1.090 622 F CB 0.585 39.978 39.000 0.655 0.000 1.388 622 F HN 0.021 nan 8.300 nan 0.000 0.501 623 T N -3.327 111.241 114.554 0.025 0.000 2.754 623 T HA 0.249 4.597 4.350 -0.003 0.000 0.296 623 T C 0.349 175.060 174.700 0.017 0.000 1.205 623 T CA -0.293 61.795 62.100 -0.021 0.000 1.009 623 T CB 1.394 70.152 68.868 -0.183 0.000 1.368 623 T HN 0.808 nan 8.240 nan 0.000 0.509 624 Q N 0.251 120.161 119.800 0.183 0.000 2.152 624 Q HA -0.168 4.170 4.340 -0.003 0.000 0.206 624 Q C 2.082 178.121 176.000 0.065 0.000 0.985 624 Q CA 2.098 58.041 55.803 0.233 0.000 0.863 624 Q CB -0.582 28.311 28.738 0.258 0.000 0.904 624 Q HN 0.630 nan 8.270 nan 0.000 0.422 625 Q N -0.534 119.243 119.800 -0.039 0.000 2.248 625 Q HA -0.206 4.132 4.340 -0.003 0.000 0.208 625 Q C 1.676 177.712 176.000 0.060 0.000 0.984 625 Q CA 1.983 57.782 55.803 -0.008 0.000 0.875 625 Q CB -0.423 28.307 28.738 -0.014 0.000 0.910 625 Q HN 0.793 nan 8.270 nan 0.000 0.433 626 H N -1.258 117.782 119.070 -0.050 0.000 2.525 626 H HA 0.111 4.665 4.556 -0.003 0.000 0.275 626 H C 1.900 177.106 175.328 -0.203 0.000 0.984 626 H CA -0.217 55.652 56.048 -0.299 0.000 1.264 626 H CB 0.213 29.631 29.762 -0.573 0.000 1.432 626 H HN 0.048 nan 8.280 nan 0.000 0.549 627 M N 1.428 121.098 119.600 0.117 0.000 2.204 627 M HA -0.154 4.324 4.480 -0.003 0.000 0.255 627 M C -0.635 175.731 176.300 0.109 0.000 1.073 627 M CA 1.673 57.050 55.300 0.128 0.000 1.084 627 M CB -1.949 30.685 32.600 0.056 0.000 1.289 627 M HN 0.263 nan 8.290 nan 0.000 0.419 628 P HA -0.231 nan 4.420 nan 0.000 0.216 628 P C 1.669 179.013 177.300 0.073 0.000 1.153 628 P CA 1.762 64.910 63.100 0.081 0.000 0.858 628 P CB -0.509 31.244 31.700 0.088 0.000 0.789 629 Y N 0.121 120.363 120.300 -0.098 0.000 2.133 629 Y HA -0.172 4.377 4.550 -0.003 0.000 0.287 629 Y C 2.274 178.113 175.900 -0.101 0.000 1.134 629 Y CA 1.432 59.436 58.100 -0.159 0.000 1.133 629 Y CB -1.248 37.022 38.460 -0.318 0.000 0.987 629 Y HN -0.294 nan 8.280 nan 0.000 0.502 630 F N 1.049 121.067 119.950 0.113 0.000 2.154 630 F HA -0.210 4.315 4.527 -0.003 0.000 0.301 630 F C 2.524 178.209 175.800 -0.192 0.000 1.087 630 F CA 1.747 59.698 58.000 -0.082 0.000 1.274 630 F CB -0.812 38.090 39.000 -0.164 0.000 1.009 630 F HN 0.055 nan 8.300 nan 0.000 0.485 631 R N 0.201 120.734 120.500 0.055 0.000 2.073 631 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 631 R C 2.208 178.489 176.300 -0.030 0.000 1.134 631 R CA 1.441 57.534 56.100 -0.011 0.000 0.952 631 R CB -0.408 29.898 30.300 0.010 0.000 0.850 631 R HN 0.281 nan 8.270 nan 0.000 0.433 632 K N 0.235 120.592 120.400 -0.071 0.000 2.002 632 K HA -0.137 4.181 4.320 -0.003 0.000 0.209 632 K C 2.176 178.714 176.600 -0.102 0.000 1.048 632 K CA 0.958 57.191 56.287 -0.090 0.000 0.930 632 K CB -0.203 32.203 32.500 -0.156 0.000 0.714 632 K HN 0.047 nan 8.250 nan 0.000 0.438 633 R N 0.852 121.187 120.500 -0.275 0.000 2.200 633 R HA -0.104 4.234 4.340 -0.003 0.000 0.234 633 R C 2.039 178.385 176.300 0.078 0.000 1.127 633 R CA 1.129 57.109 56.100 -0.200 0.000 0.989 633 R CB -0.060 30.019 30.300 -0.368 0.000 0.869 633 R HN 0.290 nan 8.270 nan 0.000 0.459 634 M N -0.514 119.119 119.600 0.054 0.000 2.357 634 M HA -0.089 4.389 4.480 -0.003 0.000 0.266 634 M C 2.022 178.405 176.300 0.138 0.000 1.095 634 M CA 0.806 56.169 55.300 0.104 0.000 1.156 634 M CB 0.179 32.757 32.600 -0.036 0.000 1.365 634 M HN 0.036 nan 8.290 nan 0.000 0.447 635 V N -0.225 119.750 119.914 0.101 0.000 2.720 635 V HA -0.248 3.870 4.120 -0.003 0.000 0.256 635 V C 1.572 177.757 176.094 0.152 0.000 1.082 635 V CA 1.764 64.120 62.300 0.092 0.000 1.101 635 V CB -0.487 31.377 31.823 0.069 0.000 0.693 635 V HN 0.773 nan 8.190 nan 0.000 0.479 636 W N 1.040 122.357 121.300 0.028 0.000 2.474 636 W HA -0.015 4.643 4.660 -0.002 0.000 0.319 636 W C 2.460 179.056 176.519 0.128 0.000 1.165 636 W CA 1.869 59.250 57.345 0.061 0.000 1.356 636 W CB -0.314 29.113 29.460 -0.054 0.000 1.172 636 W HN 0.242 nan 8.180 nan 0.000 0.478 637 E N 0.164 120.629 120.200 0.442 0.000 2.169 637 E HA -0.316 4.032 4.350 -0.003 0.000 0.202 637 E C 2.041 178.771 176.600 0.217 0.000 1.016 637 E CA 2.112 58.710 56.400 0.330 0.000 0.817 637 E CB -0.568 29.351 29.700 0.365 0.000 0.736 637 E HN 0.412 nan 8.360 nan 0.000 0.462 638 I N 0.442 121.152 120.570 0.232 0.000 2.333 638 I HA -0.219 3.949 4.170 -0.003 0.000 0.246 638 I C 2.247 178.434 176.117 0.117 0.000 1.106 638 I CA 0.719 62.191 61.300 0.286 0.000 1.411 638 I CB -0.046 38.072 38.000 0.197 0.000 1.082 638 I HN 0.099 nan 8.210 nan 0.000 0.420 639 L N -0.276 120.936 121.223 -0.019 0.000 2.275 639 L HA -0.190 4.148 4.340 -0.003 0.000 0.215 639 L C 2.284 179.010 176.870 -0.241 0.000 1.119 639 L CA 1.013 55.771 54.840 -0.137 0.000 0.790 639 L CB -0.559 41.407 42.059 -0.154 0.000 0.919 639 L HN 0.385 nan 8.230 nan 0.000 0.443 640 H N -0.247 118.631 119.070 -0.320 0.000 2.595 640 H HA 0.138 4.692 4.556 -0.003 0.000 0.265 640 H C 0.668 175.900 175.328 -0.160 0.000 0.953 640 H CA 0.025 55.840 56.048 -0.388 0.000 1.197 640 H CB 0.572 29.816 29.762 -0.864 0.000 1.438 640 H HN 0.160 nan 8.280 nan 0.000 0.531 641 R N -0.689 119.871 120.500 0.100 0.000 3.953 641 R HA -0.164 4.174 4.340 -0.003 0.000 0.340 641 R C 0.107 176.471 176.300 0.106 0.000 1.195 641 R CA 1.022 57.216 56.100 0.156 0.000 0.929 641 R CB -1.822 28.510 30.300 0.052 0.000 1.402 641 R HN 0.344 nan 8.270 nan 0.000 0.540 642 K N 0.883 121.347 120.400 0.106 0.000 2.443 642 K HA 0.577 4.895 4.320 -0.003 0.000 0.252 642 K C -0.381 176.319 176.600 0.166 0.000 0.933 642 K CA -0.591 55.764 56.287 0.113 0.000 0.792 642 K CB 1.278 33.848 32.500 0.117 0.000 1.185 642 K HN 0.142 nan 8.250 nan 0.000 0.425 643 L N 4.324 125.613 121.223 0.109 0.000 2.342 643 L HA 0.294 4.632 4.340 -0.003 0.000 0.285 643 L C 0.866 177.825 176.870 0.147 0.000 1.095 643 L CA -0.556 54.352 54.840 0.113 0.000 0.843 643 L CB 0.119 42.175 42.059 -0.005 0.000 1.201 643 L HN 0.687 nan 8.230 nan 0.000 0.445 644 L N 0.000 121.347 121.223 0.206 0.000 2.949 644 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 644 L CA 0.000 54.920 54.840 0.133 0.000 0.813 644 L CB 0.000 42.084 42.059 0.042 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502