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 3js2_1_B DATA FIRST_RESID 459 DATA SEQUENCE GVSEYELPED PRWELPRDRL VLGKPLGEGA FGQVVLAEAI GLDKDKPNRV DATA SEQUENCE TKVAVKMLKS DATEKDLSDL ISEMEMMKMI GKHKNIINLL GACTQDGPLY DATA SEQUENCE VIVEYASKGN LREYLQARRP PXXXXXXXXX XXXXEQLSSK DLVSCAYQVA DATA SEQUENCE RGMEYLASKK CIHRDLAARN VLVTEDNVMK IADFGLARDI HHIDYYKKTT DATA SEQUENCE NGRLPVKWMA PEALFDRIYT HQSDVWSFGV LLWEIFTLGG SPYPGVPVEE DATA SEQUENCE LFKLLKEGHR MDKPSNCTNE LYMMMRDCWH AVPSQRPTFK QLVEDLDRIV DATA SEQUENCE ALTS 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 459 G HA2 0.000 nan 3.960 nan 0.000 0.244 459 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 459 G C 0.000 174.916 174.900 0.026 0.000 0.946 459 G CA 0.000 45.108 45.100 0.014 0.000 0.502 460 V N 2.386 122.322 119.914 0.036 0.000 3.141 460 V HA -0.079 4.042 4.120 0.001 0.000 0.265 460 V C 2.700 178.830 176.094 0.059 0.000 1.126 460 V CA 2.107 64.444 62.300 0.061 0.000 1.141 460 V CB -0.058 31.796 31.823 0.052 0.000 0.743 460 V HN 0.599 nan 8.190 nan 0.000 0.492 461 S N 0.447 116.162 115.700 0.024 0.000 2.584 461 S HA -0.108 4.363 4.470 0.001 0.000 0.240 461 S C 1.819 176.402 174.600 -0.029 0.000 0.975 461 S CA 1.166 59.369 58.200 0.005 0.000 0.949 461 S CB -0.486 62.711 63.200 -0.006 0.000 0.761 461 S HN 0.737 nan 8.310 nan 0.000 0.536 462 E N 1.140 121.313 120.200 -0.045 0.000 2.047 462 E HA -0.074 4.277 4.350 0.001 0.000 0.191 462 E C 1.478 177.874 176.600 -0.340 0.000 0.987 462 E CA 1.498 57.774 56.400 -0.206 0.000 0.799 462 E CB -1.040 28.513 29.700 -0.245 0.000 0.752 462 E HN 0.915 nan 8.360 nan 0.000 0.449 463 Y N -0.739 119.556 120.300 -0.008 0.000 2.535 463 Y HA 0.524 5.075 4.550 0.001 0.000 0.266 463 Y C 1.355 177.248 175.900 -0.012 0.000 1.088 463 Y CA 0.851 58.945 58.100 -0.010 0.000 1.285 463 Y CB 1.184 39.639 38.460 -0.008 0.000 1.166 463 Y HN 0.415 nan 8.280 nan 0.000 0.525 464 E N 0.205 120.482 120.200 0.128 0.000 2.372 464 E HA 0.645 4.996 4.350 0.001 0.000 0.279 464 E C -1.868 174.756 176.600 0.039 0.000 0.946 464 E CA -0.793 55.647 56.400 0.067 0.000 0.769 464 E CB 1.333 31.073 29.700 0.067 0.000 1.230 464 E HN -0.001 nan 8.360 nan 0.000 0.442 465 L N 1.635 122.870 121.223 0.019 0.000 2.344 465 L HA 0.694 5.035 4.340 0.001 0.000 0.272 465 L C -2.192 174.689 176.870 0.019 0.000 1.035 465 L CA -1.839 53.009 54.840 0.013 0.000 0.807 465 L CB 1.577 43.636 42.059 0.000 0.000 1.237 465 L HN 0.496 nan 8.230 nan 0.000 0.442 466 P HA 0.183 nan 4.420 nan 0.000 0.272 466 P C -0.975 176.343 177.300 0.031 0.000 1.223 466 P CA -0.365 62.751 63.100 0.025 0.000 0.784 466 P CB 0.525 32.240 31.700 0.025 0.000 0.923 467 E N 0.901 121.122 120.200 0.036 0.000 2.250 467 E HA 0.335 4.686 4.350 0.001 0.000 0.269 467 E C -0.666 175.974 176.600 0.067 0.000 1.018 467 E CA -0.375 56.053 56.400 0.047 0.000 0.873 467 E CB 0.867 30.590 29.700 0.039 0.000 1.134 467 E HN 0.347 nan 8.360 nan 0.000 0.403 468 D N 1.964 122.420 120.400 0.093 0.000 2.337 468 D HA 0.186 4.827 4.640 0.001 0.000 0.238 468 D C -2.238 174.144 176.300 0.137 0.000 1.331 468 D CA -1.859 52.222 54.000 0.136 0.000 0.967 468 D CB 1.433 42.361 40.800 0.215 0.000 1.382 468 D HN 0.022 nan 8.370 nan 0.000 0.549 469 P HA -0.124 nan 4.420 nan 0.000 0.217 469 P C 1.018 178.320 177.300 0.004 0.000 1.148 469 P CA 0.951 64.075 63.100 0.041 0.000 0.828 469 P CB 0.086 31.796 31.700 0.017 0.000 0.783 470 R N -2.647 117.830 120.500 -0.038 0.000 2.328 470 R HA 0.036 4.377 4.340 0.001 0.000 0.206 470 R C 0.787 176.819 176.300 -0.447 0.000 0.990 470 R CA 0.595 56.550 56.100 -0.241 0.000 1.085 470 R CB -0.956 29.160 30.300 -0.307 0.000 0.998 470 R HN 0.293 nan 8.270 nan 0.000 0.484 471 W N -0.403 120.909 121.300 0.020 0.000 2.804 471 W HA 0.224 4.884 4.660 0.001 0.000 0.205 471 W C -0.150 176.384 176.519 0.024 0.000 0.994 471 W CA -0.660 56.699 57.345 0.024 0.000 1.269 471 W CB 0.598 30.074 29.460 0.026 0.000 0.761 471 W HN 0.014 nan 8.180 nan 0.000 0.745 472 E N 2.242 122.579 120.200 0.229 0.000 2.452 472 E HA 0.210 4.561 4.350 0.001 0.000 0.261 472 E C -0.868 175.798 176.600 0.111 0.000 0.987 472 E CA 0.384 56.871 56.400 0.145 0.000 0.926 472 E CB 0.483 30.241 29.700 0.095 0.000 0.934 472 E HN 0.007 nan 8.360 nan 0.000 0.452 473 L N 6.278 127.564 121.223 0.103 0.000 2.385 473 L HA 0.573 4.913 4.340 0.001 0.000 0.273 473 L C -2.592 174.319 176.870 0.068 0.000 0.990 473 L CA -2.148 52.743 54.840 0.085 0.000 0.821 473 L CB 1.961 44.081 42.059 0.102 0.000 1.279 473 L HN 0.474 nan 8.230 nan 0.000 0.412 474 P HA 0.250 nan 4.420 nan 0.000 0.268 474 P C -0.012 177.319 177.300 0.052 0.000 1.204 474 P CA -0.044 63.081 63.100 0.041 0.000 0.768 474 P CB 0.595 32.314 31.700 0.031 0.000 0.842 475 R N 2.411 122.940 120.500 0.048 0.000 2.159 475 R HA -0.139 4.202 4.340 0.001 0.000 0.237 475 R C 1.429 177.766 176.300 0.062 0.000 1.131 475 R CA 1.568 57.708 56.100 0.067 0.000 0.982 475 R CB -0.444 29.882 30.300 0.042 0.000 0.868 475 R HN 0.647 nan 8.270 nan 0.000 0.453 476 D N 0.447 120.872 120.400 0.042 0.000 2.348 476 D HA -0.162 4.478 4.640 0.001 0.000 0.216 476 D C 1.025 177.345 176.300 0.033 0.000 0.970 476 D CA 0.740 54.760 54.000 0.034 0.000 0.889 476 D CB -0.092 40.722 40.800 0.024 0.000 0.912 476 D HN 0.198 nan 8.370 nan 0.000 0.524 477 R N -0.465 120.058 120.500 0.039 0.000 2.466 477 R HA 0.314 4.655 4.340 0.001 0.000 0.279 477 R C -0.401 175.922 176.300 0.038 0.000 0.976 477 R CA -0.353 55.768 56.100 0.035 0.000 1.081 477 R CB 0.405 30.726 30.300 0.035 0.000 1.215 477 R HN 0.058 nan 8.270 nan 0.000 0.546 478 L N 0.305 121.556 121.223 0.046 0.000 2.439 478 L HA 0.367 4.708 4.340 0.001 0.000 0.270 478 L C -1.224 175.662 176.870 0.027 0.000 0.972 478 L CA -0.747 54.117 54.840 0.040 0.000 0.836 478 L CB 2.274 44.378 42.059 0.075 0.000 1.255 478 L HN -0.254 nan 8.230 nan 0.000 0.404 479 V N 6.291 126.204 119.914 -0.002 0.000 2.313 479 V HA 0.384 4.505 4.120 0.001 0.000 0.278 479 V C 0.243 176.311 176.094 -0.044 0.000 1.017 479 V CA -0.624 61.669 62.300 -0.012 0.000 0.823 479 V CB 1.192 33.007 31.823 -0.013 0.000 1.010 479 V HN 0.596 nan 8.190 nan 0.000 0.443 480 L N 4.359 125.550 121.223 -0.052 0.000 2.456 480 L HA 0.558 4.899 4.340 0.001 0.000 0.272 480 L C 1.117 177.942 176.870 -0.076 0.000 1.189 480 L CA 0.592 55.375 54.840 -0.095 0.000 0.846 480 L CB 0.427 42.417 42.059 -0.114 0.000 1.111 480 L HN 0.762 nan 8.230 nan 0.000 0.475 481 G N 1.950 110.694 108.800 -0.094 0.000 3.291 481 G HA2 0.227 4.188 3.960 0.001 0.000 0.173 481 G HA3 0.227 4.188 3.960 0.001 0.000 0.173 481 G C -0.940 173.916 174.900 -0.074 0.000 1.099 481 G CA -0.607 44.447 45.100 -0.078 0.000 0.794 481 G HN 0.486 nan 8.290 nan 0.000 0.651 482 K N 2.203 122.561 120.400 -0.070 0.000 2.489 482 K HA 0.143 4.464 4.320 0.001 0.000 0.278 482 K C -2.047 174.520 176.600 -0.056 0.000 1.000 482 K CA -0.815 55.441 56.287 -0.052 0.000 1.012 482 K CB 0.619 33.094 32.500 -0.042 0.000 0.903 482 K HN 0.115 nan 8.250 nan 0.000 0.485 483 P HA 0.000 nan 4.420 nan 0.000 0.275 483 P C -0.087 177.207 177.300 -0.011 0.000 1.227 483 P CA 0.124 63.206 63.100 -0.029 0.000 0.781 483 P CB 0.869 32.559 31.700 -0.017 0.000 0.906 484 L N 1.153 122.373 121.223 -0.004 0.000 2.467 484 L HA 0.387 4.728 4.340 0.001 0.000 0.213 484 L C 1.335 178.224 176.870 0.032 0.000 1.053 484 L CA 0.657 55.516 54.840 0.032 0.000 0.847 484 L CB 0.000 42.095 42.059 0.060 0.000 1.075 484 L HN 0.543 nan 8.230 nan 0.000 0.479 485 G N -0.016 108.794 108.800 0.017 0.000 2.677 485 G HA2 0.523 4.484 3.960 0.001 0.000 0.291 485 G HA3 0.523 4.484 3.960 0.001 0.000 0.291 485 G C -1.994 172.914 174.900 0.013 0.000 1.435 485 G CA -0.265 44.846 45.100 0.018 0.000 0.826 485 G HN -0.114 nan 8.290 nan 0.000 0.491 486 E N 0.109 120.320 120.200 0.018 0.000 2.292 486 E HA 0.748 5.099 4.350 0.001 0.000 0.272 486 E C -0.252 176.368 176.600 0.033 0.000 0.881 486 E CA -0.788 55.626 56.400 0.023 0.000 0.754 486 E CB 1.606 31.319 29.700 0.021 0.000 1.201 486 E HN 1.022 nan 8.360 nan 0.000 0.425 487 G N 0.293 109.122 108.800 0.049 0.000 3.176 487 G HA2 0.576 4.536 3.960 0.001 0.000 0.272 487 G HA3 0.576 4.536 3.960 0.001 0.000 0.272 487 G C 0.181 175.141 174.900 0.099 0.000 1.349 487 G CA -0.248 44.898 45.100 0.077 0.000 0.953 487 G HN 0.520 nan 8.290 nan 0.000 0.559 488 A N -1.126 121.789 122.820 0.159 0.000 1.898 488 A HA 0.301 4.622 4.320 0.001 0.000 0.214 488 A C 1.957 179.591 177.584 0.084 0.000 1.183 488 A CA 1.255 53.357 52.037 0.109 0.000 0.622 488 A CB -0.456 18.615 19.000 0.118 0.000 0.824 488 A HN 0.410 nan 8.150 nan 0.000 0.444 489 F N -0.070 119.874 119.950 -0.011 0.000 2.074 489 F HA 0.299 4.827 4.527 0.001 0.000 0.290 489 F C 1.860 177.652 175.800 -0.013 0.000 1.118 489 F CA 1.052 59.043 58.000 -0.015 0.000 1.199 489 F CB -0.793 38.193 39.000 -0.023 0.000 1.012 489 F HN 0.342 nan 8.300 nan 0.000 0.472 490 G N -1.546 107.378 108.800 0.206 0.000 3.183 490 G HA2 0.601 4.562 3.960 0.001 0.000 0.247 490 G HA3 0.601 4.562 3.960 0.001 0.000 0.247 490 G C -1.620 173.316 174.900 0.059 0.000 1.211 490 G CA -0.589 44.572 45.100 0.102 0.000 0.835 490 G HN 0.194 nan 8.290 nan 0.000 0.604 491 Q N -1.562 118.257 119.800 0.032 0.000 2.456 491 Q HA 0.717 5.058 4.340 0.001 0.000 0.284 491 Q C -1.910 174.081 176.000 -0.015 0.000 1.061 491 Q CA -0.941 54.867 55.803 0.009 0.000 0.799 491 Q CB 2.603 31.344 28.738 0.005 0.000 1.445 491 Q HN 0.413 nan 8.270 nan 0.000 0.411 492 V N 1.465 121.366 119.914 -0.021 0.000 2.540 492 V HA 0.663 4.784 4.120 0.001 0.000 0.302 492 V C -0.233 175.831 176.094 -0.049 0.000 1.035 492 V CA -0.648 61.630 62.300 -0.037 0.000 0.873 492 V CB 1.489 33.302 31.823 -0.015 0.000 0.992 492 V HN 0.707 nan 8.190 nan 0.000 0.428 493 V N 3.179 123.041 119.914 -0.087 0.000 2.864 493 V HA 0.782 4.902 4.120 0.001 0.000 0.314 493 V C -0.653 175.362 176.094 -0.131 0.000 1.073 493 V CA -1.037 61.202 62.300 -0.101 0.000 0.956 493 V CB 1.943 33.692 31.823 -0.124 0.000 1.023 493 V HN 0.691 nan 8.190 nan 0.000 0.435 494 L N 2.944 124.075 121.223 -0.153 0.000 2.436 494 L HA 0.899 5.240 4.340 0.001 0.000 0.265 494 L C 0.190 176.934 176.870 -0.211 0.000 1.168 494 L CA 0.831 55.517 54.840 -0.256 0.000 0.815 494 L CB 0.738 42.609 42.059 -0.313 0.000 1.109 494 L HN 1.453 nan 8.230 nan 0.000 0.462 495 A N 3.605 126.291 122.820 -0.224 0.000 2.608 495 A HA 0.628 4.949 4.320 0.001 0.000 0.292 495 A C -1.362 176.148 177.584 -0.124 0.000 1.066 495 A CA -0.731 51.216 52.037 -0.150 0.000 0.676 495 A CB 0.972 19.894 19.000 -0.130 0.000 1.277 495 A HN 0.688 nan 8.150 nan 0.000 0.413 496 E N 0.596 120.749 120.200 -0.078 0.000 2.145 496 E HA 0.552 4.903 4.350 0.001 0.000 0.270 496 E C -0.370 176.218 176.600 -0.021 0.000 0.906 496 E CA -0.613 55.759 56.400 -0.047 0.000 0.761 496 E CB 2.047 31.725 29.700 -0.037 0.000 1.116 496 E HN 0.828 nan 8.360 nan 0.000 0.408 497 A N 4.400 127.217 122.820 -0.005 0.000 2.274 497 A HA 0.465 4.786 4.320 0.001 0.000 0.309 497 A C -0.154 177.441 177.584 0.017 0.000 1.226 497 A CA -0.573 51.472 52.037 0.014 0.000 0.853 497 A CB 0.204 19.221 19.000 0.028 0.000 1.146 497 A HN 0.641 nan 8.150 nan 0.000 0.518 498 I N 2.733 123.314 120.570 0.019 0.000 2.310 498 I HA 0.464 4.635 4.170 0.001 0.000 0.287 498 I C 1.115 177.244 176.117 0.021 0.000 1.073 498 I CA 0.353 61.664 61.300 0.017 0.000 1.216 498 I CB 0.741 38.750 38.000 0.015 0.000 1.415 498 I HN 0.990 nan 8.210 nan 0.000 0.480 499 G N 4.503 113.315 108.800 0.020 0.000 2.141 499 G HA2 -0.209 3.752 3.960 0.001 0.000 0.195 499 G HA3 -0.209 3.752 3.960 0.001 0.000 0.195 499 G C 0.577 175.491 174.900 0.023 0.000 1.012 499 G CA -0.320 44.791 45.100 0.018 0.000 0.696 499 G HN 0.579 nan 8.290 nan 0.000 0.508 500 L N -0.155 121.086 121.223 0.031 0.000 1.970 500 L HA 0.027 4.368 4.340 0.001 0.000 0.212 500 L C 1.412 178.298 176.870 0.027 0.000 1.071 500 L CA 1.623 56.488 54.840 0.041 0.000 0.751 500 L CB -0.261 41.830 42.059 0.053 0.000 0.889 500 L HN 0.304 nan 8.230 nan 0.000 0.432 501 D N 0.599 121.011 120.400 0.019 0.000 2.302 501 D HA 0.075 4.716 4.640 0.001 0.000 0.248 501 D C 0.003 176.300 176.300 -0.004 0.000 1.094 501 D CA -0.091 53.912 54.000 0.005 0.000 0.897 501 D CB 1.226 42.031 40.800 0.008 0.000 1.200 501 D HN 0.034 nan 8.370 nan 0.000 0.429 502 K N 1.003 121.393 120.400 -0.016 0.000 2.319 502 K HA -0.047 4.273 4.320 0.001 0.000 0.265 502 K C -0.148 176.445 176.600 -0.012 0.000 1.000 502 K CA -0.010 56.266 56.287 -0.019 0.000 0.943 502 K CB 0.519 33.001 32.500 -0.031 0.000 0.950 502 K HN 0.279 nan 8.250 nan 0.000 0.485 503 D N 0.772 121.166 120.400 -0.011 0.000 2.653 503 D HA -0.142 4.499 4.640 0.001 0.000 0.184 503 D C -0.753 175.545 176.300 -0.003 0.000 0.993 503 D CA 1.400 55.395 54.000 -0.007 0.000 1.027 503 D CB -0.607 40.187 40.800 -0.009 0.000 1.089 503 D HN 0.519 nan 8.370 nan 0.000 0.447 504 K N 0.177 120.576 120.400 -0.001 0.000 2.954 504 K HA 0.256 4.577 4.320 0.001 0.000 0.171 504 K C -2.094 174.509 176.600 0.005 0.000 1.079 504 K CA -0.937 55.352 56.287 0.003 0.000 0.908 504 K CB 1.463 33.966 32.500 0.005 0.000 1.142 504 K HN -0.016 nan 8.250 nan 0.000 0.613 505 P HA -0.026 nan 4.420 nan 0.000 0.251 505 P C -0.572 176.733 177.300 0.008 0.000 1.251 505 P CA 0.632 63.736 63.100 0.006 0.000 0.763 505 P CB 0.384 32.087 31.700 0.004 0.000 1.067 506 N N -0.932 117.773 118.700 0.008 0.000 2.036 506 N HA 0.042 4.783 4.740 0.001 0.000 0.228 506 N C 0.354 175.870 175.510 0.010 0.000 1.368 506 N CA -0.274 52.781 53.050 0.009 0.000 0.846 506 N CB 0.392 38.883 38.487 0.007 0.000 1.145 506 N HN -0.030 nan 8.380 nan 0.000 0.502 507 R N 2.857 123.364 120.500 0.011 0.000 2.609 507 R HA 0.101 4.442 4.340 0.001 0.000 0.271 507 R C -0.070 176.240 176.300 0.016 0.000 1.403 507 R CA -0.096 56.012 56.100 0.013 0.000 1.138 507 R CB -0.661 29.647 30.300 0.013 0.000 1.142 507 R HN -0.032 nan 8.270 nan 0.000 0.559 508 V N 1.489 121.411 119.914 0.014 0.000 2.493 508 V HA 0.174 4.295 4.120 0.001 0.000 0.292 508 V C 0.239 176.344 176.094 0.018 0.000 1.016 508 V CA -0.216 62.092 62.300 0.013 0.000 1.097 508 V CB 0.679 32.507 31.823 0.009 0.000 0.947 508 V HN 0.420 nan 8.190 nan 0.000 0.479 509 T N 5.422 119.989 114.554 0.021 0.000 2.807 509 T HA 0.413 4.763 4.350 0.001 0.000 0.279 509 T C -0.119 174.594 174.700 0.022 0.000 0.993 509 T CA -0.723 61.396 62.100 0.032 0.000 0.970 509 T CB 1.302 70.195 68.868 0.041 0.000 0.950 509 T HN 0.781 nan 8.240 nan 0.000 0.441 510 K N 2.447 122.867 120.400 0.034 0.000 2.322 510 K HA 0.516 4.837 4.320 0.001 0.000 0.283 510 K C 0.054 176.668 176.600 0.022 0.000 1.042 510 K CA -0.436 55.843 56.287 -0.014 0.000 0.958 510 K CB 0.635 33.150 32.500 0.024 0.000 0.984 510 K HN 0.503 nan 8.250 nan 0.000 0.473 511 V N -1.287 118.592 119.914 -0.058 0.000 3.181 511 V HA 0.853 4.974 4.120 0.001 0.000 0.308 511 V C -1.147 174.911 176.094 -0.060 0.000 1.214 511 V CA -1.270 61.037 62.300 0.011 0.000 1.053 511 V CB 1.822 33.658 31.823 0.021 0.000 1.069 511 V HN 0.729 nan 8.190 nan 0.000 0.441 512 A N 0.902 123.735 122.820 0.021 0.000 2.330 512 A HA 0.889 5.210 4.320 0.001 0.000 0.327 512 A C -0.751 176.811 177.584 -0.037 0.000 1.155 512 A CA -0.707 51.326 52.037 -0.007 0.000 0.803 512 A CB 1.596 20.649 19.000 0.088 0.000 1.208 512 A HN 1.448 nan 8.150 nan 0.000 0.477 513 V N 3.347 123.210 119.914 -0.086 0.000 2.409 513 V HA 0.303 4.424 4.120 0.001 0.000 0.291 513 V C -0.106 175.922 176.094 -0.109 0.000 1.020 513 V CA -0.676 61.553 62.300 -0.117 0.000 0.848 513 V CB 1.464 33.145 31.823 -0.236 0.000 0.990 513 V HN 0.887 nan 8.190 nan 0.000 0.430 514 K N 6.681 127.042 120.400 -0.064 0.000 2.172 514 K HA 0.811 5.132 4.320 0.001 0.000 0.276 514 K C -0.400 176.200 176.600 0.000 0.000 1.013 514 K CA -0.308 55.955 56.287 -0.041 0.000 0.913 514 K CB 1.543 34.016 32.500 -0.044 0.000 1.055 514 K HN 0.830 nan 8.250 nan 0.000 0.461 515 M N 0.519 120.130 119.600 0.019 0.000 2.721 515 M HA 0.427 4.908 4.480 0.001 0.000 0.271 515 M C -1.477 174.871 176.300 0.080 0.000 1.259 515 M CA -1.089 54.272 55.300 0.101 0.000 0.835 515 M CB 1.032 33.723 32.600 0.152 0.000 1.689 515 M HN 0.275 nan 8.290 nan 0.000 0.470 516 L N 1.378 122.659 121.223 0.096 0.000 2.456 516 L HA 0.508 4.849 4.340 0.001 0.000 0.257 516 L C 0.079 176.985 176.870 0.061 0.000 1.162 516 L CA -0.672 54.212 54.840 0.073 0.000 0.808 516 L CB 0.775 42.869 42.059 0.058 0.000 1.136 516 L HN 0.693 nan 8.230 nan 0.000 0.466 517 K N -0.027 120.399 120.400 0.044 0.000 2.090 517 K HA 0.374 4.694 4.320 0.001 0.000 0.249 517 K C 1.095 177.706 176.600 0.018 0.000 0.995 517 K CA 0.196 56.500 56.287 0.029 0.000 0.914 517 K CB 0.948 33.460 32.500 0.020 0.000 1.057 517 K HN 0.731 nan 8.250 nan 0.000 0.462 518 S N 1.462 117.170 115.700 0.013 0.000 2.402 518 S HA -0.188 4.282 4.470 0.001 0.000 0.233 518 S C 1.296 175.891 174.600 -0.008 0.000 1.030 518 S CA 2.177 60.380 58.200 0.005 0.000 1.003 518 S CB -0.565 62.637 63.200 0.004 0.000 0.813 518 S HN 0.761 nan 8.310 nan 0.000 0.477 519 D N 0.621 121.013 120.400 -0.014 0.000 2.336 519 D HA 0.472 5.113 4.640 0.001 0.000 0.228 519 D C 0.494 176.770 176.300 -0.040 0.000 1.120 519 D CA 0.322 54.306 54.000 -0.027 0.000 0.839 519 D CB -0.539 40.243 40.800 -0.031 0.000 0.932 519 D HN 0.439 nan 8.370 nan 0.000 0.509 520 A N 0.608 123.409 122.820 -0.031 0.000 2.386 520 A HA 0.520 4.841 4.320 0.001 0.000 0.248 520 A C 0.817 178.372 177.584 -0.048 0.000 1.082 520 A CA -0.023 51.989 52.037 -0.042 0.000 0.789 520 A CB 0.278 19.271 19.000 -0.011 0.000 1.025 520 A HN 0.358 nan 8.150 nan 0.000 0.490 521 T N -2.420 112.098 114.554 -0.060 0.000 2.919 521 T HA 0.648 4.999 4.350 0.001 0.000 0.282 521 T C 1.230 175.904 174.700 -0.043 0.000 1.020 521 T CA 0.380 62.446 62.100 -0.056 0.000 0.994 521 T CB 0.945 69.773 68.868 -0.067 0.000 1.180 521 T HN 0.976 nan 8.240 nan 0.000 0.566 522 E N 0.219 120.393 120.200 -0.043 0.000 2.118 522 E HA -0.179 4.172 4.350 0.001 0.000 0.195 522 E C 1.939 178.530 176.600 -0.014 0.000 0.992 522 E CA 2.114 58.492 56.400 -0.035 0.000 0.804 522 E CB -0.889 28.787 29.700 -0.040 0.000 0.741 522 E HN 0.758 nan 8.360 nan 0.000 0.458 523 K N 1.112 121.504 120.400 -0.013 0.000 2.097 523 K HA -0.123 4.198 4.320 0.001 0.000 0.205 523 K C 1.767 178.398 176.600 0.053 0.000 1.050 523 K CA 1.741 58.035 56.287 0.011 0.000 0.938 523 K CB -0.228 32.270 32.500 -0.003 0.000 0.718 523 K HN 0.406 nan 8.250 nan 0.000 0.442 524 D N 0.249 120.667 120.400 0.030 0.000 2.097 524 D HA -0.152 4.488 4.640 0.001 0.000 0.197 524 D C 1.842 178.212 176.300 0.118 0.000 0.984 524 D CA 1.080 55.152 54.000 0.120 0.000 0.826 524 D CB -0.295 40.518 40.800 0.022 0.000 0.973 524 D HN 0.178 nan 8.370 nan 0.000 0.460 525 L N 1.321 122.573 121.223 0.048 0.000 2.012 525 L HA -0.191 4.149 4.340 0.001 0.000 0.210 525 L C 2.307 179.191 176.870 0.023 0.000 1.073 525 L CA 2.167 57.023 54.840 0.028 0.000 0.748 525 L CB -0.959 41.099 42.059 -0.002 0.000 0.891 525 L HN 0.046 nan 8.230 nan 0.000 0.431 526 S N -1.715 113.999 115.700 0.022 0.000 2.423 526 S HA -0.163 4.307 4.470 0.001 0.000 0.231 526 S C 1.691 176.298 174.600 0.012 0.000 1.014 526 S CA 1.119 59.326 58.200 0.012 0.000 0.965 526 S CB -0.682 62.524 63.200 0.010 0.000 0.785 526 S HN 0.538 nan 8.310 nan 0.000 0.495 527 D N 1.286 121.714 120.400 0.046 0.000 2.144 527 D HA 0.027 4.668 4.640 0.001 0.000 0.200 527 D C 1.812 178.089 176.300 -0.039 0.000 0.978 527 D CA 0.756 54.768 54.000 0.020 0.000 0.833 527 D CB -0.468 40.404 40.800 0.120 0.000 0.961 527 D HN 0.394 nan 8.370 nan 0.000 0.470 528 L N 0.486 121.706 121.223 -0.007 0.000 2.093 528 L HA -0.002 4.339 4.340 0.001 0.000 0.208 528 L C 1.945 178.782 176.870 -0.055 0.000 1.085 528 L CA 1.205 56.022 54.840 -0.039 0.000 0.755 528 L CB -0.316 41.744 42.059 0.002 0.000 0.904 528 L HN -0.007 nan 8.230 nan 0.000 0.435 529 I N -1.301 119.247 120.570 -0.037 0.000 2.252 529 I HA -0.272 3.899 4.170 0.001 0.000 0.245 529 I C 2.366 178.446 176.117 -0.062 0.000 1.102 529 I CA 1.252 62.526 61.300 -0.044 0.000 1.385 529 I CB -0.363 37.621 38.000 -0.026 0.000 1.064 529 I HN 0.183 nan 8.210 nan 0.000 0.414 530 S N 0.104 115.769 115.700 -0.059 0.000 2.370 530 S HA -0.263 4.208 4.470 0.001 0.000 0.226 530 S C 1.918 176.458 174.600 -0.100 0.000 1.033 530 S CA 1.598 59.756 58.200 -0.069 0.000 1.011 530 S CB -0.309 62.853 63.200 -0.064 0.000 0.852 530 S HN 0.463 nan 8.310 nan 0.000 0.457 531 E N 0.977 121.100 120.200 -0.129 0.000 2.038 531 E HA -0.228 4.123 4.350 0.001 0.000 0.195 531 E C 2.119 178.616 176.600 -0.171 0.000 1.000 531 E CA 1.355 57.649 56.400 -0.178 0.000 0.803 531 E CB -0.236 29.337 29.700 -0.211 0.000 0.750 531 E HN 0.510 nan 8.360 nan 0.000 0.448 532 M N 0.460 119.967 119.600 -0.154 0.000 2.108 532 M HA -0.209 4.272 4.480 0.001 0.000 0.261 532 M C 1.764 177.953 176.300 -0.184 0.000 1.066 532 M CA 1.685 56.877 55.300 -0.179 0.000 1.107 532 M CB 0.016 32.523 32.600 -0.154 0.000 1.356 532 M HN 0.034 nan 8.290 nan 0.000 0.406 533 E N 0.325 120.448 120.200 -0.128 0.000 2.047 533 E HA -0.241 4.110 4.350 0.001 0.000 0.191 533 E C 1.917 178.474 176.600 -0.072 0.000 0.987 533 E CA 1.830 58.172 56.400 -0.096 0.000 0.799 533 E CB -0.714 28.952 29.700 -0.056 0.000 0.752 533 E HN 0.678 nan 8.360 nan 0.000 0.449 534 M N 0.146 119.708 119.600 -0.063 0.000 2.144 534 M HA -0.177 4.304 4.480 0.001 0.000 0.260 534 M C 2.152 178.467 176.300 0.025 0.000 1.067 534 M CA 1.526 56.813 55.300 -0.022 0.000 1.095 534 M CB -0.116 32.461 32.600 -0.039 0.000 1.365 534 M HN 0.016 nan 8.290 nan 0.000 0.406 535 M N -0.393 119.196 119.600 -0.019 0.000 2.132 535 M HA -0.199 4.282 4.480 0.001 0.000 0.263 535 M C 2.055 178.354 176.300 -0.002 0.000 1.065 535 M CA 1.764 57.091 55.300 0.045 0.000 1.122 535 M CB -0.480 32.080 32.600 -0.066 0.000 1.365 535 M HN 0.252 nan 8.290 nan 0.000 0.411 536 K N -0.092 120.236 120.400 -0.120 0.000 2.057 536 K HA -0.108 4.213 4.320 0.001 0.000 0.207 536 K C 1.965 178.617 176.600 0.087 0.000 1.049 536 K CA 1.173 57.423 56.287 -0.061 0.000 0.931 536 K CB -0.127 32.307 32.500 -0.110 0.000 0.714 536 K HN 0.248 nan 8.250 nan 0.000 0.440 537 M N 0.420 120.053 119.600 0.055 0.000 2.229 537 M HA -0.083 4.398 4.480 0.001 0.000 0.264 537 M C 2.154 178.497 176.300 0.072 0.000 1.063 537 M CA 1.442 56.781 55.300 0.064 0.000 1.114 537 M CB -0.578 32.044 32.600 0.036 0.000 1.387 537 M HN 0.153 nan 8.290 nan 0.000 0.420 538 I N -0.498 120.125 120.570 0.088 0.000 2.439 538 I HA -0.019 4.152 4.170 0.001 0.000 0.251 538 I C 1.239 177.454 176.117 0.164 0.000 1.139 538 I CA 0.608 61.953 61.300 0.076 0.000 1.438 538 I CB -0.412 37.651 38.000 0.105 0.000 1.085 538 I HN 0.442 nan 8.210 nan 0.000 0.427 539 G N 1.304 110.230 108.800 0.209 0.000 2.795 539 G HA2 -0.224 3.737 3.960 0.001 0.000 0.664 539 G HA3 -0.224 3.737 3.960 0.001 0.000 0.664 539 G C -0.465 174.599 174.900 0.273 0.000 1.381 539 G CA -0.752 44.507 45.100 0.265 0.000 0.853 539 G HN 0.221 nan 8.290 nan 0.000 0.545 540 K N 0.504 121.013 120.400 0.182 0.000 2.185 540 K HA 0.575 4.895 4.320 0.001 0.000 0.271 540 K C 0.054 176.538 176.600 -0.193 0.000 1.013 540 K CA -0.525 55.793 56.287 0.051 0.000 0.943 540 K CB 1.161 33.692 32.500 0.052 0.000 0.998 540 K HN 0.711 nan 8.250 nan 0.000 0.468 541 H N 1.368 120.226 119.070 -0.354 0.000 3.112 541 H HA 0.029 4.585 4.556 0.001 0.000 0.347 541 H C 0.011 175.171 175.328 -0.281 0.000 1.188 541 H CA -0.454 55.266 56.048 -0.547 0.000 1.240 541 H CB 1.790 30.902 29.762 -1.084 0.000 1.920 541 H HN 0.502 nan 8.280 nan 0.000 0.535 542 K N 2.906 122.985 120.400 -0.535 0.000 2.103 542 K HA -0.088 4.233 4.320 0.001 0.000 0.207 542 K C 0.161 176.737 176.600 -0.040 0.000 1.048 542 K CA 2.078 58.212 56.287 -0.255 0.000 0.930 542 K CB -0.031 32.270 32.500 -0.332 0.000 0.716 542 K HN 0.564 nan 8.250 nan 0.000 0.444 543 N N 0.511 119.322 118.700 0.186 0.000 2.320 543 N HA 0.213 4.954 4.740 0.001 0.000 0.237 543 N C -0.679 174.847 175.510 0.028 0.000 1.129 543 N CA -0.092 53.014 53.050 0.093 0.000 0.854 543 N CB 0.211 38.733 38.487 0.059 0.000 1.083 543 N HN 0.331 nan 8.380 nan 0.000 0.504 544 I N -3.971 116.617 120.570 0.030 0.000 2.969 544 I HA 0.498 4.669 4.170 0.001 0.000 0.307 544 I C -0.882 175.305 176.117 0.116 0.000 1.149 544 I CA -1.167 60.138 61.300 0.008 0.000 1.008 544 I CB 1.633 39.489 38.000 -0.240 0.000 1.232 544 I HN -0.260 nan 8.210 nan 0.000 0.435 545 I N 4.074 124.803 120.570 0.266 0.000 2.517 545 I HA 0.164 4.335 4.170 0.001 0.000 0.285 545 I C 0.044 176.322 176.117 0.268 0.000 1.106 545 I CA 0.305 61.739 61.300 0.222 0.000 1.402 545 I CB -0.129 37.982 38.000 0.185 0.000 1.399 545 I HN 0.635 nan 8.210 nan 0.000 0.535 546 N N 5.682 124.480 118.700 0.163 0.000 2.492 546 N HA 0.279 5.020 4.740 0.001 0.000 0.289 546 N C -0.439 175.140 175.510 0.115 0.000 1.133 546 N CA -0.718 52.427 53.050 0.158 0.000 0.961 546 N CB 2.287 40.848 38.487 0.125 0.000 1.186 546 N HN 0.346 nan 8.380 nan 0.000 0.493 547 L N 1.800 123.069 121.223 0.077 0.000 2.367 547 L HA 0.187 4.527 4.340 0.001 0.000 0.275 547 L C 0.505 177.447 176.870 0.119 0.000 1.129 547 L CA 0.443 55.254 54.840 -0.048 0.000 0.839 547 L CB 0.244 42.091 42.059 -0.353 0.000 1.133 547 L HN 0.562 nan 8.230 nan 0.000 0.453 548 L N 4.467 125.785 121.223 0.157 0.000 2.717 548 L HA 0.574 4.915 4.340 0.001 0.000 0.239 548 L C 0.830 177.930 176.870 0.383 0.000 1.086 548 L CA 0.306 55.324 54.840 0.297 0.000 0.897 548 L CB 0.258 42.419 42.059 0.170 0.000 1.214 548 L HN 0.833 nan 8.230 nan 0.000 0.508 549 G N -0.154 108.815 108.800 0.282 0.000 2.321 549 G HA2 0.640 4.601 3.960 0.001 0.000 0.296 549 G HA3 0.640 4.601 3.960 0.001 0.000 0.296 549 G C -2.152 172.843 174.900 0.159 0.000 1.287 549 G CA 0.093 45.381 45.100 0.314 0.000 0.846 549 G HN 0.116 nan 8.290 nan 0.000 0.508 550 A N -1.759 121.160 122.820 0.165 0.000 2.583 550 A HA 0.568 4.888 4.320 0.001 0.000 0.298 550 A C -1.040 176.612 177.584 0.115 0.000 1.055 550 A CA -0.098 52.008 52.037 0.115 0.000 0.714 550 A CB 0.642 19.676 19.000 0.058 0.000 1.277 550 A HN 1.825 nan 8.150 nan 0.000 0.406 551 C N 2.662 122.027 119.300 0.108 0.000 2.239 551 C HA 0.601 5.061 4.460 0.001 0.000 0.323 551 C C 1.676 176.653 174.990 -0.022 0.000 1.205 551 C CA 0.304 59.348 59.018 0.044 0.000 1.584 551 C CB -0.432 27.329 27.740 0.034 0.000 2.201 551 C HN 1.005 nan 8.230 nan 0.000 0.475 552 T N -1.310 113.238 114.554 -0.010 0.000 2.990 552 T HA 0.104 4.455 4.350 0.001 0.000 0.250 552 T C 0.459 175.137 174.700 -0.036 0.000 1.041 552 T CA 0.306 62.391 62.100 -0.024 0.000 1.010 552 T CB 0.220 69.093 68.868 0.007 0.000 1.003 552 T HN 0.575 nan 8.240 nan 0.000 0.499 553 Q N 1.684 121.465 119.800 -0.032 0.000 2.226 553 Q HA 0.336 4.677 4.340 0.001 0.000 0.256 553 Q C -0.676 175.296 176.000 -0.047 0.000 0.962 553 Q CA -0.339 55.448 55.803 -0.027 0.000 0.887 553 Q CB 0.948 29.682 28.738 -0.006 0.000 1.282 553 Q HN 0.300 nan 8.270 nan 0.000 0.449 554 D N 0.816 121.196 120.400 -0.034 0.000 2.890 554 D HA -0.103 4.538 4.640 0.001 0.000 0.226 554 D C 0.328 176.584 176.300 -0.072 0.000 1.207 554 D CA 1.887 55.864 54.000 -0.038 0.000 0.764 554 D CB -1.111 39.673 40.800 -0.026 0.000 0.948 554 D HN 0.895 nan 8.370 nan 0.000 0.404 555 G N -0.345 108.400 108.800 -0.090 0.000 2.347 555 G HA2 0.221 4.182 3.960 0.001 0.000 0.477 555 G HA3 0.221 4.182 3.960 0.001 0.000 0.477 555 G C -2.857 171.919 174.900 -0.206 0.000 1.349 555 G CA -0.718 44.297 45.100 -0.141 0.000 1.000 555 G HN 0.188 nan 8.290 nan 0.000 0.605 556 P HA 0.322 nan 4.420 nan 0.000 0.265 556 P C 0.036 177.091 177.300 -0.409 0.000 1.187 556 P CA -0.235 62.706 63.100 -0.265 0.000 0.766 556 P CB 0.919 32.523 31.700 -0.160 0.000 0.820 557 L N 4.910 126.041 121.223 -0.153 0.000 2.477 557 L HA 0.125 4.466 4.340 0.001 0.000 0.272 557 L C -0.834 176.122 176.870 0.142 0.000 1.157 557 L CA -0.002 54.801 54.840 -0.062 0.000 0.889 557 L CB -0.956 41.101 42.059 -0.003 0.000 1.158 557 L HN 0.265 nan 8.230 nan 0.000 0.473 558 Y N 4.671 124.967 120.300 -0.007 0.000 2.328 558 Y HA 0.517 5.068 4.550 0.001 0.000 0.336 558 Y C -0.332 175.559 175.900 -0.016 0.000 0.960 558 Y CA -1.519 56.575 58.100 -0.009 0.000 1.134 558 Y CB 1.940 40.399 38.460 -0.001 0.000 1.166 558 Y HN 0.213 nan 8.280 nan 0.000 0.464 559 V N 6.101 126.085 119.914 0.116 0.000 2.328 559 V HA 0.302 4.423 4.120 0.001 0.000 0.278 559 V C -0.049 176.050 176.094 0.008 0.000 1.021 559 V CA -0.619 61.696 62.300 0.026 0.000 0.838 559 V CB 1.050 32.855 31.823 -0.030 0.000 0.999 559 V HN 0.591 nan 8.190 nan 0.000 0.447 560 I N 6.617 127.201 120.570 0.023 0.000 2.325 560 I HA 0.527 4.698 4.170 0.001 0.000 0.291 560 I C 0.159 176.290 176.117 0.024 0.000 1.019 560 I CA -0.318 60.998 61.300 0.027 0.000 1.302 560 I CB 1.280 39.317 38.000 0.062 0.000 1.401 560 I HN 0.539 nan 8.210 nan 0.000 0.485 561 V N 1.866 121.794 119.914 0.022 0.000 3.164 561 V HA 0.550 4.671 4.120 0.001 0.000 0.313 561 V C -0.193 175.944 176.094 0.072 0.000 1.188 561 V CA -1.028 61.295 62.300 0.038 0.000 1.058 561 V CB 1.604 33.434 31.823 0.011 0.000 1.110 561 V HN 0.653 nan 8.190 nan 0.000 0.453 562 E N 0.631 120.883 120.200 0.086 0.000 2.392 562 E HA 0.198 4.549 4.350 0.001 0.000 0.264 562 E C -1.540 175.147 176.600 0.145 0.000 1.024 562 E CA 0.028 56.491 56.400 0.106 0.000 0.903 562 E CB 0.731 30.480 29.700 0.082 0.000 0.963 562 E HN 0.667 nan 8.360 nan 0.000 0.432 563 Y N 1.526 121.833 120.300 0.012 0.000 2.320 563 Y HA 0.443 4.993 4.550 0.001 0.000 0.334 563 Y C -0.845 175.059 175.900 0.007 0.000 1.055 563 Y CA -1.270 56.834 58.100 0.006 0.000 1.143 563 Y CB 1.099 39.562 38.460 0.004 0.000 1.193 563 Y HN 0.444 nan 8.280 nan 0.000 0.477 564 A N 4.257 126.763 122.820 -0.523 0.000 2.399 564 A HA 0.399 4.719 4.320 0.001 0.000 0.327 564 A C 0.665 177.772 177.584 -0.795 0.000 1.367 564 A CA -0.054 51.678 52.037 -0.508 0.000 0.842 564 A CB -0.209 18.657 19.000 -0.224 0.000 1.142 564 A HN 0.956 nan 8.150 nan 0.000 0.495 565 S N 1.793 116.944 115.700 -0.916 0.000 2.547 565 S HA -0.080 4.391 4.470 0.001 0.000 0.235 565 S C 0.917 175.401 174.600 -0.193 0.000 0.980 565 S CA 1.072 58.913 58.200 -0.599 0.000 0.941 565 S CB -0.261 62.779 63.200 -0.266 0.000 0.763 565 S HN 0.655 nan 8.310 nan 0.000 0.532 566 K N 1.500 121.812 120.400 -0.147 0.000 2.437 566 K HA 0.380 4.701 4.320 0.001 0.000 0.205 566 K C 1.149 177.762 176.600 0.021 0.000 1.026 566 K CA 0.157 56.443 56.287 -0.002 0.000 1.153 566 K CB 0.209 32.759 32.500 0.084 0.000 0.863 566 K HN 0.465 nan 8.250 nan 0.000 0.502 567 G N 2.624 111.402 108.800 -0.035 0.000 2.645 567 G HA2 -0.348 3.613 3.960 0.001 0.000 0.246 567 G HA3 -0.348 3.613 3.960 0.001 0.000 0.246 567 G C -0.367 174.528 174.900 -0.008 0.000 1.322 567 G CA -0.063 45.036 45.100 -0.002 0.000 0.898 567 G HN 0.565 nan 8.290 nan 0.000 0.573 568 N N -0.735 117.976 118.700 0.017 0.000 2.445 568 N HA 0.471 5.212 4.740 0.001 0.000 0.264 568 N C 1.320 176.854 175.510 0.040 0.000 1.227 568 N CA -0.027 53.029 53.050 0.009 0.000 0.963 568 N CB 0.810 39.304 38.487 0.012 0.000 1.188 568 N HN 0.935 nan 8.380 nan 0.000 0.491 569 L N -0.171 121.063 121.223 0.019 0.000 2.079 569 L HA -0.052 4.289 4.340 0.001 0.000 0.210 569 L C 2.366 179.314 176.870 0.131 0.000 1.081 569 L CA 1.633 56.508 54.840 0.057 0.000 0.752 569 L CB -0.739 41.329 42.059 0.016 0.000 0.896 569 L HN 0.734 nan 8.230 nan 0.000 0.433 570 R N -0.005 120.553 120.500 0.098 0.000 2.070 570 R HA -0.183 4.158 4.340 0.001 0.000 0.233 570 R C 2.110 178.474 176.300 0.107 0.000 1.137 570 R CA 2.089 58.254 56.100 0.108 0.000 0.945 570 R CB -0.289 30.070 30.300 0.100 0.000 0.845 570 R HN 0.557 nan 8.270 nan 0.000 0.430 571 E N -0.809 119.452 120.200 0.101 0.000 2.058 571 E HA -0.246 4.104 4.350 0.001 0.000 0.194 571 E C 1.872 178.541 176.600 0.115 0.000 0.997 571 E CA 1.617 58.073 56.400 0.092 0.000 0.801 571 E CB -0.395 29.353 29.700 0.081 0.000 0.746 571 E HN 0.395 nan 8.360 nan 0.000 0.450 572 Y N 1.383 121.688 120.300 0.009 0.000 2.165 572 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 572 Y C 1.890 177.795 175.900 0.009 0.000 1.155 572 Y CA 1.482 59.585 58.100 0.006 0.000 1.164 572 Y CB -0.059 38.402 38.460 0.001 0.000 0.978 572 Y HN -0.054 nan 8.280 nan 0.000 0.513 573 L N -0.243 121.054 121.223 0.122 0.000 2.072 573 L HA -0.196 4.145 4.340 0.001 0.000 0.205 573 L C 2.541 179.393 176.870 -0.030 0.000 1.079 573 L CA 1.298 56.150 54.840 0.020 0.000 0.752 573 L CB -0.673 41.438 42.059 0.086 0.000 0.906 573 L HN 0.228 nan 8.230 nan 0.000 0.436 574 Q N 0.200 120.003 119.800 0.005 0.000 2.050 574 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 574 Q C 2.305 178.287 176.000 -0.030 0.000 0.980 574 Q CA 1.638 57.440 55.803 -0.002 0.000 0.840 574 Q CB -0.338 28.414 28.738 0.024 0.000 0.898 574 Q HN 0.555 nan 8.270 nan 0.000 0.424 575 A N 0.848 123.641 122.820 -0.044 0.000 2.248 575 A HA -0.093 4.228 4.320 0.001 0.000 0.210 575 A C 1.270 178.792 177.584 -0.103 0.000 1.174 575 A CA 0.704 52.705 52.037 -0.061 0.000 0.750 575 A CB -0.062 18.906 19.000 -0.053 0.000 0.780 575 A HN 0.182 nan 8.150 nan 0.000 0.478 576 R N -0.630 119.789 120.500 -0.135 0.000 2.629 576 R HA 0.172 4.513 4.340 0.001 0.000 0.386 576 R C -0.487 175.756 176.300 -0.095 0.000 1.071 576 R CA -0.327 55.684 56.100 -0.148 0.000 1.104 576 R CB 0.540 30.680 30.300 -0.266 0.000 1.370 576 R HN 0.288 nan 8.270 nan 0.000 0.574 577 R N 1.960 122.421 120.500 -0.065 0.000 2.401 577 R HA 0.141 4.482 4.340 0.001 0.000 0.299 577 R C -2.267 174.008 176.300 -0.041 0.000 1.064 577 R CA -1.612 54.460 56.100 -0.046 0.000 1.000 577 R CB 0.093 30.372 30.300 -0.035 0.000 0.973 577 R HN -0.136 nan 8.270 nan 0.000 0.438 578 P HA -0.010 nan 4.420 nan 0.000 0.262 578 P C -1.989 175.294 177.300 -0.028 0.000 1.182 578 P CA -0.541 62.540 63.100 -0.032 0.000 0.761 578 P CB 0.003 31.685 31.700 -0.029 0.000 0.795 594 Q N 0.984 120.750 119.800 -0.058 0.000 2.651 594 Q HA 0.644 4.984 4.340 0.001 0.000 0.224 594 Q C 0.163 176.136 176.000 -0.046 0.000 1.094 594 Q CA -0.434 55.329 55.803 -0.066 0.000 1.018 594 Q CB 0.722 29.432 28.738 -0.048 0.000 1.292 594 Q HN 0.604 nan 8.270 nan 0.000 0.588 595 L N 1.350 122.550 121.223 -0.038 0.000 2.334 595 L HA 0.393 4.734 4.340 0.001 0.000 0.275 595 L C 0.232 177.110 176.870 0.012 0.000 1.036 595 L CA -0.867 53.974 54.840 0.002 0.000 0.807 595 L CB 1.789 43.863 42.059 0.026 0.000 1.231 595 L HN 0.895 nan 8.230 nan 0.000 0.438 596 S N 0.284 115.999 115.700 0.024 0.000 2.707 596 S HA 0.271 4.741 4.470 0.001 0.000 0.276 596 S C 0.949 175.566 174.600 0.028 0.000 1.179 596 S CA -0.602 57.608 58.200 0.016 0.000 0.992 596 S CB 1.565 64.772 63.200 0.013 0.000 1.030 596 S HN 0.548 nan 8.310 nan 0.000 0.554 597 S N 0.376 116.080 115.700 0.007 0.000 2.382 597 S HA -0.081 4.390 4.470 0.001 0.000 0.228 597 S C 1.767 176.383 174.600 0.026 0.000 1.027 597 S CA 1.222 59.421 58.200 -0.002 0.000 0.991 597 S CB -0.446 62.728 63.200 -0.044 0.000 0.823 597 S HN 0.743 nan 8.310 nan 0.000 0.469 598 K N 0.826 121.241 120.400 0.025 0.000 2.057 598 K HA -0.124 4.197 4.320 0.001 0.000 0.206 598 K C 1.400 178.043 176.600 0.072 0.000 1.050 598 K CA 1.417 57.725 56.287 0.035 0.000 0.935 598 K CB -0.091 32.419 32.500 0.017 0.000 0.715 598 K HN 0.163 nan 8.250 nan 0.000 0.439 599 D N 0.955 121.402 120.400 0.078 0.000 2.097 599 D HA -0.165 4.476 4.640 0.001 0.000 0.195 599 D C 1.943 178.332 176.300 0.149 0.000 0.989 599 D CA 1.028 55.092 54.000 0.108 0.000 0.827 599 D CB -0.194 40.667 40.800 0.102 0.000 0.966 599 D HN 0.189 nan 8.370 nan 0.000 0.456 600 L N 0.266 121.590 121.223 0.169 0.000 2.046 600 L HA -0.148 4.193 4.340 0.001 0.000 0.208 600 L C 2.516 179.566 176.870 0.300 0.000 1.077 600 L CA 0.658 55.644 54.840 0.243 0.000 0.747 600 L CB -0.461 41.799 42.059 0.335 0.000 0.896 600 L HN -0.043 nan 8.230 nan 0.000 0.432 601 V N -1.167 118.914 119.914 0.278 0.000 2.515 601 V HA -0.252 3.869 4.120 0.001 0.000 0.250 601 V C 2.678 178.915 176.094 0.238 0.000 1.058 601 V CA 1.834 64.302 62.300 0.279 0.000 1.064 601 V CB -0.122 31.802 31.823 0.169 0.000 0.675 601 V HN 0.424 nan 8.190 nan 0.000 0.461 602 S N -1.095 114.718 115.700 0.188 0.000 2.368 602 S HA -0.231 4.240 4.470 0.001 0.000 0.225 602 S C 2.125 176.861 174.600 0.226 0.000 1.030 602 S CA 1.989 60.309 58.200 0.200 0.000 0.999 602 S CB -0.485 62.799 63.200 0.139 0.000 0.844 602 S HN 0.683 nan 8.310 nan 0.000 0.459 603 C N 1.591 120.993 119.300 0.169 0.000 2.413 603 C HA -0.028 4.433 4.460 0.001 0.000 0.277 603 C C 3.087 178.154 174.990 0.128 0.000 1.228 603 C CA 0.782 59.870 59.018 0.116 0.000 1.731 603 C CB -1.719 26.075 27.740 0.089 0.000 2.042 603 C HN 0.734 nan 8.230 nan 0.000 0.468 604 A N -0.677 122.235 122.820 0.153 0.000 1.908 604 A HA -0.251 4.070 4.320 0.001 0.000 0.218 604 A C 2.006 179.787 177.584 0.329 0.000 1.181 604 A CA 2.070 54.227 52.037 0.201 0.000 0.627 604 A CB -1.048 18.061 19.000 0.181 0.000 0.818 604 A HN 0.702 nan 8.150 nan 0.000 0.445 605 Y N 0.582 120.993 120.300 0.185 0.000 2.128 605 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 605 Y C 2.488 178.455 175.900 0.112 0.000 1.154 605 Y CA 2.308 60.496 58.100 0.146 0.000 1.149 605 Y CB -0.658 37.865 38.460 0.106 0.000 0.976 605 Y HN 0.454 nan 8.280 nan 0.000 0.505 606 Q N -0.631 119.153 119.800 -0.026 0.000 2.061 606 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 606 Q C 2.315 178.245 176.000 -0.116 0.000 0.984 606 Q CA 2.294 58.019 55.803 -0.129 0.000 0.846 606 Q CB -0.403 28.343 28.738 0.013 0.000 0.902 606 Q HN 0.429 nan 8.270 nan 0.000 0.421 607 V N 0.809 120.729 119.914 0.009 0.000 2.407 607 V HA -0.263 3.858 4.120 0.001 0.000 0.248 607 V C 2.239 178.317 176.094 -0.028 0.000 1.055 607 V CA 1.733 64.064 62.300 0.051 0.000 1.049 607 V CB -0.961 30.984 31.823 0.203 0.000 0.662 607 V HN 0.393 nan 8.190 nan 0.000 0.455 608 A N -0.279 122.531 122.820 -0.016 0.000 1.933 608 A HA -0.230 4.091 4.320 0.001 0.000 0.218 608 A C 2.414 179.804 177.584 -0.323 0.000 1.175 608 A CA 1.893 53.776 52.037 -0.256 0.000 0.628 608 A CB -0.516 18.378 19.000 -0.176 0.000 0.814 608 A HN 0.468 nan 8.150 nan 0.000 0.444 609 R N -0.826 119.467 120.500 -0.345 0.000 2.075 609 R HA -0.085 4.256 4.340 0.001 0.000 0.232 609 R C 2.317 178.417 176.300 -0.335 0.000 1.126 609 R CA 1.260 57.162 56.100 -0.329 0.000 0.963 609 R CB -0.537 29.520 30.300 -0.405 0.000 0.858 609 R HN 0.497 nan 8.270 nan 0.000 0.435 610 G N 0.420 109.035 108.800 -0.308 0.000 2.418 610 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 610 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 610 G C 1.332 175.984 174.900 -0.415 0.000 1.158 610 G CA 0.423 45.308 45.100 -0.360 0.000 0.771 610 G HN 0.140 nan 8.290 nan 0.000 0.545 611 M N 0.499 119.798 119.600 -0.502 0.000 2.229 611 M HA 0.049 4.530 4.480 0.001 0.000 0.264 611 M C 2.204 178.073 176.300 -0.719 0.000 1.063 611 M CA 0.846 55.683 55.300 -0.771 0.000 1.114 611 M CB -0.791 30.912 32.600 -1.494 0.000 1.387 611 M HN 0.476 nan 8.290 nan 0.000 0.420 612 E N -0.513 119.381 120.200 -0.510 0.000 2.072 612 E HA -0.235 4.116 4.350 0.001 0.000 0.191 612 E C 2.033 178.477 176.600 -0.259 0.000 0.985 612 E CA 1.035 57.272 56.400 -0.273 0.000 0.801 612 E CB -0.148 29.465 29.700 -0.144 0.000 0.750 612 E HN 0.442 nan 8.360 nan 0.000 0.452 613 Y N 1.354 121.390 120.300 -0.440 0.000 2.114 613 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 613 Y C 2.000 177.697 175.900 -0.340 0.000 1.143 613 Y CA 1.743 59.587 58.100 -0.427 0.000 1.135 613 Y CB -0.374 37.612 38.460 -0.789 0.000 0.980 613 Y HN 0.021 nan 8.280 nan 0.000 0.499 614 L N -0.305 120.674 121.223 -0.407 0.000 2.012 614 L HA -0.274 4.067 4.340 0.001 0.000 0.210 614 L C 2.760 179.445 176.870 -0.309 0.000 1.073 614 L CA 1.383 55.993 54.840 -0.383 0.000 0.748 614 L CB -1.095 40.797 42.059 -0.278 0.000 0.891 614 L HN 0.347 nan 8.230 nan 0.000 0.431 615 A N -0.040 122.581 122.820 -0.331 0.000 1.972 615 A HA -0.209 4.112 4.320 0.001 0.000 0.219 615 A C 2.465 179.786 177.584 -0.438 0.000 1.169 615 A CA 1.888 53.617 52.037 -0.512 0.000 0.635 615 A CB -0.619 18.025 19.000 -0.595 0.000 0.810 615 A HN 0.552 nan 8.150 nan 0.000 0.446 616 S N -1.150 114.334 115.700 -0.360 0.000 2.481 616 S HA 0.011 4.482 4.470 0.001 0.000 0.231 616 S C 1.211 175.647 174.600 -0.273 0.000 0.996 616 S CA 0.854 58.885 58.200 -0.282 0.000 0.942 616 S CB -0.016 63.027 63.200 -0.261 0.000 0.768 616 S HN 0.370 nan 8.310 nan 0.000 0.520 617 K N 0.709 120.907 120.400 -0.336 0.000 2.437 617 K HA 0.311 4.632 4.320 0.001 0.000 0.205 617 K C -0.169 176.372 176.600 -0.098 0.000 1.026 617 K CA -0.120 56.013 56.287 -0.256 0.000 1.153 617 K CB 0.294 32.562 32.500 -0.387 0.000 0.863 617 K HN 0.216 nan 8.250 nan 0.000 0.502 618 K N -1.015 119.376 120.400 -0.016 0.000 3.407 618 K HA -0.174 4.147 4.320 0.001 0.000 0.312 618 K C -0.067 176.626 176.600 0.155 0.000 1.302 618 K CA 0.638 57.005 56.287 0.134 0.000 0.931 618 K CB -2.632 29.903 32.500 0.059 0.000 1.257 618 K HN 0.411 nan 8.250 nan 0.000 0.454 619 C N 1.303 120.681 119.300 0.130 0.000 2.482 619 C HA 0.522 4.983 4.460 0.001 0.000 0.378 619 C C 0.527 175.646 174.990 0.215 0.000 1.284 619 C CA -0.840 58.248 59.018 0.117 0.000 1.826 619 C CB -0.691 27.081 27.740 0.053 0.000 2.473 619 C HN 0.341 nan 8.230 nan 0.000 0.562 620 I N 7.509 128.138 120.570 0.099 0.000 2.339 620 I HA 0.208 4.379 4.170 0.001 0.000 0.290 620 I C 1.346 177.542 176.117 0.132 0.000 0.994 620 I CA -0.413 60.946 61.300 0.098 0.000 1.191 620 I CB 0.983 38.965 38.000 -0.031 0.000 1.343 620 I HN 0.821 nan 8.210 nan 0.000 0.458 621 H N 7.287 126.441 119.070 0.140 0.000 2.284 621 H HA 0.003 4.560 4.556 0.001 0.000 0.304 621 H C 1.163 176.548 175.328 0.096 0.000 1.069 621 H CA 1.989 58.113 56.048 0.127 0.000 1.327 621 H CB 0.472 30.323 29.762 0.149 0.000 1.387 621 H HN 0.638 nan 8.280 nan 0.000 0.498 622 R N -1.103 119.630 120.500 0.388 0.000 3.405 622 R HA -0.171 4.170 4.340 0.001 0.000 0.458 622 R C -0.378 176.150 176.300 0.379 0.000 0.589 622 R CA 1.337 57.640 56.100 0.340 0.000 1.480 622 R CB -1.449 28.849 30.300 -0.003 0.000 2.107 622 R HN 0.364 nan 8.270 nan 0.000 0.379 623 D N 0.498 121.198 120.400 0.500 0.000 2.997 623 D HA 0.167 4.808 4.640 0.001 0.000 0.362 623 D C -1.152 175.143 176.300 -0.009 0.000 1.298 623 D CA -0.423 53.742 54.000 0.275 0.000 0.756 623 D CB 0.386 41.311 40.800 0.210 0.000 1.216 623 D HN 0.069 nan 8.370 nan 0.000 0.496 624 L N 1.578 122.731 121.223 -0.118 0.000 2.418 624 L HA 0.670 5.011 4.340 0.001 0.000 0.274 624 L C -0.510 176.317 176.870 -0.072 0.000 1.135 624 L CA 0.354 55.009 54.840 -0.308 0.000 0.870 624 L CB 0.488 42.518 42.059 -0.049 0.000 1.154 624 L HN 0.259 nan 8.230 nan 0.000 0.462 625 A N 3.881 126.598 122.820 -0.170 0.000 2.601 625 A HA 0.710 5.031 4.320 0.001 0.000 0.291 625 A C 0.452 177.981 177.584 -0.092 0.000 1.075 625 A CA -0.152 51.757 52.037 -0.213 0.000 0.671 625 A CB 0.493 18.978 19.000 -0.858 0.000 1.277 625 A HN 0.993 nan 8.150 nan 0.000 0.417 626 A N 0.413 123.245 122.820 0.021 0.000 1.972 626 A HA -0.122 4.198 4.320 0.001 0.000 0.219 626 A C 1.914 179.487 177.584 -0.018 0.000 1.169 626 A CA 1.909 53.966 52.037 0.034 0.000 0.635 626 A CB -0.639 18.425 19.000 0.107 0.000 0.810 626 A HN 1.004 nan 8.150 nan 0.000 0.446 627 R N -0.612 119.839 120.500 -0.081 0.000 2.193 627 R HA -0.038 4.302 4.340 0.001 0.000 0.229 627 R C 0.413 176.680 176.300 -0.054 0.000 1.110 627 R CA 1.497 57.553 56.100 -0.074 0.000 0.988 627 R CB -0.472 29.749 30.300 -0.132 0.000 0.871 627 R HN 0.332 nan 8.270 nan 0.000 0.458 628 N N 0.726 119.387 118.700 -0.065 0.000 2.251 628 N HA 0.120 4.861 4.740 0.001 0.000 0.217 628 N C -0.993 174.530 175.510 0.021 0.000 1.124 628 N CA 0.102 53.149 53.050 -0.005 0.000 0.843 628 N CB 1.269 39.771 38.487 0.025 0.000 1.024 628 N HN -0.023 nan 8.380 nan 0.000 0.501 629 V N 2.088 121.999 119.914 -0.004 0.000 2.409 629 V HA 0.418 4.539 4.120 0.001 0.000 0.291 629 V C 0.162 176.242 176.094 -0.024 0.000 1.020 629 V CA -0.691 61.607 62.300 -0.003 0.000 0.848 629 V CB 2.036 33.850 31.823 -0.014 0.000 0.990 629 V HN -0.008 nan 8.190 nan 0.000 0.430 630 L N 4.764 125.969 121.223 -0.029 0.000 2.352 630 L HA 0.743 5.084 4.340 0.001 0.000 0.269 630 L C -0.644 176.152 176.870 -0.122 0.000 1.034 630 L CA -0.983 53.819 54.840 -0.063 0.000 0.806 630 L CB 2.029 44.061 42.059 -0.045 0.000 1.244 630 L HN 0.309 nan 8.230 nan 0.000 0.447 631 V N -0.270 119.538 119.914 -0.177 0.000 2.487 631 V HA 0.374 4.495 4.120 0.001 0.000 0.298 631 V C 0.349 176.320 176.094 -0.205 0.000 1.028 631 V CA -0.642 61.500 62.300 -0.265 0.000 0.860 631 V CB 1.778 33.285 31.823 -0.528 0.000 0.991 631 V HN 0.956 nan 8.190 nan 0.000 0.427 632 T N 0.461 114.913 114.554 -0.170 0.000 2.814 632 T HA 0.294 4.645 4.350 0.001 0.000 0.284 632 T C 0.990 175.629 174.700 -0.102 0.000 0.998 632 T CA -0.310 61.702 62.100 -0.147 0.000 0.935 632 T CB 1.038 69.848 68.868 -0.097 0.000 1.167 632 T HN 0.519 nan 8.240 nan 0.000 0.545 633 E N 0.634 120.788 120.200 -0.077 0.000 2.085 633 E HA -0.119 4.231 4.350 0.001 0.000 0.194 633 E C 1.280 177.879 176.600 -0.000 0.000 0.994 633 E CA 1.220 57.605 56.400 -0.024 0.000 0.801 633 E CB -0.333 29.364 29.700 -0.004 0.000 0.743 633 E HN 0.627 nan 8.360 nan 0.000 0.453 634 D N 1.043 121.437 120.400 -0.010 0.000 2.323 634 D HA -0.020 4.621 4.640 0.001 0.000 0.239 634 D C -0.105 176.195 176.300 0.000 0.000 1.129 634 D CA -0.009 53.992 54.000 0.002 0.000 0.865 634 D CB -0.133 40.666 40.800 -0.001 0.000 0.913 634 D HN 0.092 nan 8.370 nan 0.000 0.517 635 N N -0.160 118.532 118.700 -0.014 0.000 2.741 635 N HA -0.158 4.583 4.740 0.001 0.000 0.250 635 N C -0.365 175.096 175.510 -0.081 0.000 1.115 635 N CA 0.295 53.319 53.050 -0.044 0.000 0.724 635 N CB -1.621 36.899 38.487 0.056 0.000 1.090 635 N HN 0.148 nan 8.380 nan 0.000 0.558 636 V N 1.508 121.376 119.914 -0.077 0.000 2.546 636 V HA 0.264 4.385 4.120 0.001 0.000 0.284 636 V C 0.977 177.012 176.094 -0.098 0.000 1.050 636 V CA -0.300 61.962 62.300 -0.063 0.000 0.981 636 V CB 1.456 33.253 31.823 -0.043 0.000 0.990 636 V HN 0.090 nan 8.190 nan 0.000 0.474 637 M N 4.987 124.540 119.600 -0.078 0.000 2.180 637 M HA 0.442 4.923 4.480 0.001 0.000 0.358 637 M C -0.340 175.933 176.300 -0.045 0.000 1.233 637 M CA 0.063 55.313 55.300 -0.083 0.000 1.114 637 M CB 0.491 33.057 32.600 -0.057 0.000 1.594 637 M HN 0.520 nan 8.290 nan 0.000 0.467 638 K N 3.606 123.984 120.400 -0.036 0.000 2.545 638 K HA 0.561 4.882 4.320 0.001 0.000 0.252 638 K C -0.844 175.783 176.600 0.044 0.000 0.948 638 K CA -0.512 55.779 56.287 0.007 0.000 0.827 638 K CB 2.165 34.675 32.500 0.016 0.000 1.128 638 K HN 0.607 nan 8.250 nan 0.000 0.429 639 I N 2.791 123.401 120.570 0.067 0.000 2.618 639 I HA 0.081 4.252 4.170 0.001 0.000 0.284 639 I C 0.482 176.777 176.117 0.297 0.000 1.146 639 I CA 0.207 61.593 61.300 0.143 0.000 1.425 639 I CB 0.829 38.900 38.000 0.118 0.000 1.383 639 I HN 0.639 nan 8.210 nan 0.000 0.562 640 A N 3.783 126.767 122.820 0.273 0.000 2.346 640 A HA 0.557 4.878 4.320 0.001 0.000 0.313 640 A C 0.110 177.798 177.584 0.174 0.000 1.140 640 A CA -0.468 51.693 52.037 0.206 0.000 0.826 640 A CB 0.861 19.909 19.000 0.080 0.000 1.332 640 A HN 0.786 nan 8.150 nan 0.000 0.457 641 D N -1.420 118.904 120.400 -0.127 0.000 2.911 641 D HA -0.214 4.427 4.640 0.001 0.000 0.227 641 D C 0.329 176.355 176.300 -0.456 0.000 1.164 641 D CA 1.898 55.739 54.000 -0.265 0.000 0.782 641 D CB -1.725 39.013 40.800 -0.104 0.000 1.094 641 D HN 0.670 nan 8.370 nan 0.000 0.425 642 F N -1.875 117.911 119.950 -0.272 0.000 2.512 642 F HA 0.326 4.854 4.527 0.001 0.000 0.296 642 F C 2.053 177.694 175.800 -0.266 0.000 1.110 642 F CA 0.654 58.417 58.000 -0.395 0.000 1.446 642 F CB -0.385 38.546 39.000 -0.114 0.000 1.092 642 F HN -0.014 nan 8.300 nan 0.000 0.554 643 G N 0.959 109.310 108.800 -0.748 0.000 3.126 643 G HA2 0.180 4.140 3.960 0.001 0.000 0.224 643 G HA3 0.180 4.140 3.960 0.001 0.000 0.224 643 G C 0.005 174.705 174.900 -0.335 0.000 1.142 643 G CA -0.216 44.646 45.100 -0.397 0.000 0.759 643 G HN 0.202 nan 8.290 nan 0.000 0.550 644 L N 2.316 123.312 121.223 -0.380 0.000 2.534 644 L HA 0.464 4.804 4.340 0.001 0.000 0.271 644 L C 0.808 177.513 176.870 -0.276 0.000 1.178 644 L CA -0.597 54.043 54.840 -0.333 0.000 0.907 644 L CB 0.365 42.221 42.059 -0.337 0.000 1.164 644 L HN 0.096 nan 8.230 nan 0.000 0.482 645 A N 7.228 129.890 122.820 -0.263 0.000 2.395 645 A HA 0.504 4.825 4.320 0.001 0.000 0.286 645 A C 0.216 177.671 177.584 -0.215 0.000 1.193 645 A CA -0.309 51.608 52.037 -0.200 0.000 0.852 645 A CB -0.210 18.700 19.000 -0.149 0.000 1.118 645 A HN 0.790 nan 8.150 nan 0.000 0.524 646 R N 1.797 122.193 120.500 -0.174 0.000 2.740 646 R HA 0.356 4.697 4.340 0.001 0.000 0.282 646 R C -1.164 175.069 176.300 -0.112 0.000 0.969 646 R CA -0.845 55.171 56.100 -0.140 0.000 0.918 646 R CB 1.904 32.114 30.300 -0.149 0.000 1.175 646 R HN 0.712 nan 8.270 nan 0.000 0.464 647 D N 3.848 124.201 120.400 -0.078 0.000 2.411 647 D HA 0.072 4.712 4.640 0.001 0.000 0.225 647 D C 1.169 177.419 176.300 -0.083 0.000 1.156 647 D CA -0.327 53.596 54.000 -0.129 0.000 0.874 647 D CB 0.852 41.494 40.800 -0.264 0.000 1.034 647 D HN 0.612 nan 8.370 nan 0.000 0.502 648 I N 1.048 121.562 120.570 -0.093 0.000 3.387 648 I HA -0.077 4.094 4.170 0.001 0.000 0.298 648 I C 1.043 177.232 176.117 0.120 0.000 1.311 648 I CA 0.770 62.036 61.300 -0.056 0.000 1.318 648 I CB -0.340 37.564 38.000 -0.161 0.000 1.023 648 I HN 0.411 nan 8.210 nan 0.000 0.540 649 H N 0.310 119.367 119.070 -0.021 0.000 2.373 649 H HA 0.165 4.722 4.556 0.002 0.000 0.290 649 H C 0.676 176.096 175.328 0.153 0.000 0.989 649 H CA 0.014 56.099 56.048 0.061 0.000 1.250 649 H CB 0.214 30.000 29.762 0.041 0.000 1.477 649 H HN 0.463 nan 8.280 nan 0.000 0.551 650 H N 1.083 120.180 119.070 0.045 0.000 3.792 650 H HA 0.055 4.612 4.556 0.002 0.000 0.216 650 H C -0.710 174.618 175.328 0.000 0.000 1.525 650 H CA -0.591 55.425 56.048 -0.054 0.000 1.309 650 H CB -0.536 29.204 29.762 -0.037 0.000 1.540 650 H HN 0.142 nan 8.280 nan 0.000 0.711 651 I N 1.622 122.263 120.570 0.118 0.000 2.297 651 I HA -0.025 4.146 4.170 0.001 0.000 0.291 651 I C 0.199 176.282 176.117 -0.056 0.000 1.033 651 I CA -0.422 60.933 61.300 0.091 0.000 1.253 651 I CB 1.102 39.223 38.000 0.202 0.000 1.396 651 I HN 0.236 nan 8.210 nan 0.000 0.476 652 D N 5.434 125.858 120.400 0.040 0.000 2.441 652 D HA 0.098 4.739 4.640 0.001 0.000 0.221 652 D C 0.884 177.305 176.300 0.201 0.000 1.156 652 D CA 0.079 54.116 54.000 0.062 0.000 0.896 652 D CB 0.266 41.126 40.800 0.099 0.000 1.028 652 D HN 0.463 nan 8.370 nan 0.000 0.509 653 Y N 1.910 122.333 120.300 0.204 0.000 2.365 653 Y HA -0.283 4.268 4.550 0.001 0.000 0.287 653 Y C 0.850 176.684 175.900 -0.111 0.000 1.162 653 Y CA 0.396 58.520 58.100 0.039 0.000 1.260 653 Y CB -0.090 38.357 38.460 -0.022 0.000 0.976 653 Y HN 0.547 nan 8.280 nan 0.000 0.548 654 Y N -0.123 120.288 120.300 0.184 0.000 2.523 654 Y HA 0.067 4.618 4.550 0.001 0.000 0.279 654 Y C 1.104 177.056 175.900 0.085 0.000 1.139 654 Y CA -0.302 57.862 58.100 0.106 0.000 1.296 654 Y CB -0.090 38.413 38.460 0.071 0.000 1.045 654 Y HN -0.180 nan 8.280 nan 0.000 0.538 655 K N 2.352 122.888 120.400 0.226 0.000 2.447 655 K HA 0.045 4.366 4.320 0.001 0.000 0.281 655 K C -0.353 176.320 176.600 0.122 0.000 1.031 655 K CA 0.127 56.505 56.287 0.152 0.000 1.019 655 K CB 0.331 32.909 32.500 0.130 0.000 0.918 655 K HN 0.104 nan 8.250 nan 0.000 0.476 656 K N 1.839 122.299 120.400 0.100 0.000 2.095 656 K HA 0.160 4.481 4.320 0.001 0.000 0.252 656 K C 0.115 176.753 176.600 0.063 0.000 0.977 656 K CA -0.729 55.607 56.287 0.083 0.000 0.900 656 K CB 1.363 33.911 32.500 0.080 0.000 1.060 656 K HN 0.709 nan 8.250 nan 0.000 0.449 657 T N -1.796 112.788 114.554 0.050 0.000 2.788 657 T HA 0.021 4.372 4.350 0.001 0.000 0.287 657 T C 1.273 175.993 174.700 0.033 0.000 1.007 657 T CA -0.456 61.659 62.100 0.025 0.000 1.005 657 T CB 0.858 69.721 68.868 -0.009 0.000 1.012 657 T HN 0.496 nan 8.240 nan 0.000 0.530 658 T N 1.123 115.692 114.554 0.025 0.000 2.778 658 T HA -0.146 4.205 4.350 0.001 0.000 0.269 658 T C 1.699 176.420 174.700 0.035 0.000 1.050 658 T CA 1.906 64.024 62.100 0.030 0.000 1.137 658 T CB -0.564 68.319 68.868 0.024 0.000 0.860 658 T HN 0.777 nan 8.240 nan 0.000 0.468 659 N N 0.191 118.912 118.700 0.036 0.000 2.383 659 N HA 0.157 4.898 4.740 0.001 0.000 0.192 659 N C 1.116 176.663 175.510 0.062 0.000 1.141 659 N CA 0.679 53.758 53.050 0.048 0.000 0.851 659 N CB -0.235 38.282 38.487 0.051 0.000 0.976 659 N HN 0.408 nan 8.380 nan 0.000 0.465 660 G N 0.274 109.110 108.800 0.060 0.000 2.143 660 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 660 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 660 G C 0.032 174.986 174.900 0.091 0.000 0.991 660 G CA 0.111 45.253 45.100 0.070 0.000 0.689 660 G HN 0.399 nan 8.290 nan 0.000 0.522 661 R N -1.130 119.433 120.500 0.106 0.000 2.758 661 R HA 0.732 5.073 4.340 0.001 0.000 0.265 661 R C 0.032 176.427 176.300 0.157 0.000 1.016 661 R CA -0.936 55.262 56.100 0.162 0.000 1.040 661 R CB 1.051 31.504 30.300 0.254 0.000 1.152 661 R HN 0.147 nan 8.270 nan 0.000 0.503 662 L N 2.727 124.076 121.223 0.209 0.000 2.264 662 L HA 0.268 4.609 4.340 0.001 0.000 0.287 662 L C -1.736 175.304 176.870 0.283 0.000 1.039 662 L CA -1.845 53.095 54.840 0.168 0.000 0.829 662 L CB 1.644 43.741 42.059 0.063 0.000 1.211 662 L HN 0.298 nan 8.230 nan 0.000 0.427 663 P HA -0.221 nan 4.420 nan 0.000 0.217 663 P C 1.684 179.177 177.300 0.322 0.000 1.148 663 P CA 1.100 64.321 63.100 0.202 0.000 0.834 663 P CB 0.100 31.862 31.700 0.103 0.000 0.783 664 V N -2.389 117.635 119.914 0.182 0.000 2.828 664 V HA -0.204 3.917 4.120 0.001 0.000 0.260 664 V C 1.768 177.905 176.094 0.072 0.000 1.101 664 V CA 1.561 63.897 62.300 0.060 0.000 1.123 664 V CB -1.439 30.292 31.823 -0.154 0.000 0.704 664 V HN 0.096 nan 8.190 nan 0.000 0.493 665 K N -0.866 119.651 120.400 0.195 0.000 2.439 665 K HA 0.000 4.321 4.320 0.001 0.000 0.197 665 K C 1.648 178.254 176.600 0.010 0.000 1.041 665 K CA 1.264 57.569 56.287 0.030 0.000 0.970 665 K CB -0.113 32.350 32.500 -0.060 0.000 0.773 665 K HN 0.665 nan 8.250 nan 0.000 0.479 666 W N 0.312 121.669 121.300 0.095 0.000 3.177 666 W HA 0.223 4.884 4.660 0.001 0.000 0.309 666 W C 0.063 176.721 176.519 0.230 0.000 1.224 666 W CA -0.360 57.097 57.345 0.186 0.000 1.718 666 W CB 0.317 29.871 29.460 0.158 0.000 1.078 666 W HN -0.020 nan 8.180 nan 0.000 0.618 667 M N 1.162 120.917 119.600 0.258 0.000 2.188 667 M HA 0.277 4.757 4.480 0.001 0.000 0.354 667 M C 0.677 176.706 176.300 -0.452 0.000 1.342 667 M CA -0.110 55.184 55.300 -0.010 0.000 1.117 667 M CB 0.848 33.398 32.600 -0.085 0.000 1.670 667 M HN -0.257 nan 8.290 nan 0.000 0.466 668 A N 6.581 129.008 122.820 -0.655 0.000 2.520 668 A HA 0.188 4.509 4.320 0.001 0.000 0.235 668 A C -1.246 175.665 177.584 -1.122 0.000 1.065 668 A CA -1.055 50.165 52.037 -1.361 0.000 0.764 668 A CB -0.445 18.182 19.000 -0.623 0.000 1.002 668 A HN 0.685 nan 8.150 nan 0.000 0.502 669 P HA -0.240 nan 4.420 nan 0.000 0.215 669 P C 1.053 177.910 177.300 -0.740 0.000 1.153 669 P CA 1.757 64.243 63.100 -1.023 0.000 0.853 669 P CB 0.034 31.287 31.700 -0.745 0.000 0.788 670 E N 0.725 120.635 120.200 -0.483 0.000 2.204 670 E HA -0.107 4.244 4.350 0.001 0.000 0.194 670 E C 1.914 178.313 176.600 -0.335 0.000 0.989 670 E CA 1.413 57.642 56.400 -0.286 0.000 0.824 670 E CB -1.060 28.529 29.700 -0.185 0.000 0.756 670 E HN 0.199 nan 8.360 nan 0.000 0.477 671 A N 1.090 123.614 122.820 -0.493 0.000 1.975 671 A HA 0.058 4.379 4.320 0.001 0.000 0.215 671 A C 2.151 179.444 177.584 -0.484 0.000 1.170 671 A CA 0.761 52.402 52.037 -0.660 0.000 0.656 671 A CB -0.351 18.070 19.000 -0.965 0.000 0.821 671 A HN 0.253 nan 8.150 nan 0.000 0.449 672 L N -1.643 119.274 121.223 -0.509 0.000 2.179 672 L HA 0.189 4.530 4.340 0.001 0.000 0.208 672 L C 1.811 178.532 176.870 -0.247 0.000 1.096 672 L CA 1.659 56.228 54.840 -0.451 0.000 0.779 672 L CB -0.485 41.140 42.059 -0.723 0.000 0.922 672 L HN 0.457 nan 8.230 nan 0.000 0.443 673 F N -1.210 118.593 119.950 -0.245 0.000 2.582 673 F HA 0.097 4.625 4.527 0.001 0.000 0.290 673 F C 1.109 176.827 175.800 -0.138 0.000 1.115 673 F CA -0.113 57.755 58.000 -0.219 0.000 1.445 673 F CB 0.352 39.211 39.000 -0.235 0.000 1.126 673 F HN 0.088 nan 8.300 nan 0.000 0.574 674 D N -0.193 120.228 120.400 0.035 0.000 2.527 674 D HA 0.121 4.762 4.640 0.001 0.000 0.224 674 D C 0.297 176.590 176.300 -0.012 0.000 1.217 674 D CA -0.049 53.954 54.000 0.005 0.000 0.819 674 D CB 0.158 40.951 40.800 -0.011 0.000 1.061 674 D HN 0.030 nan 8.370 nan 0.000 0.515 675 R N 0.633 121.119 120.500 -0.023 0.000 3.627 675 R HA -0.173 4.168 4.340 0.001 0.000 0.281 675 R C -0.322 176.011 176.300 0.056 0.000 1.140 675 R CA 0.502 56.638 56.100 0.060 0.000 0.761 675 R CB -1.922 28.464 30.300 0.143 0.000 1.181 675 R HN 0.326 nan 8.270 nan 0.000 0.472 676 I N 1.496 121.994 120.570 -0.121 0.000 2.287 676 I HA 0.146 4.317 4.170 0.001 0.000 0.290 676 I C -0.071 175.946 176.117 -0.167 0.000 1.069 676 I CA -0.441 60.821 61.300 -0.064 0.000 1.237 676 I CB 0.375 38.334 38.000 -0.069 0.000 1.418 676 I HN -0.072 nan 8.210 nan 0.000 0.481 677 Y N 4.769 125.056 120.300 -0.023 0.000 2.353 677 Y HA 0.411 4.962 4.550 0.001 0.000 0.340 677 Y C 0.910 176.785 175.900 -0.042 0.000 0.972 677 Y CA -0.580 57.511 58.100 -0.016 0.000 1.157 677 Y CB 1.465 39.923 38.460 -0.003 0.000 1.157 677 Y HN 0.531 nan 8.280 nan 0.000 0.495 678 T N -2.347 112.253 114.554 0.077 0.000 2.858 678 T HA 0.281 4.632 4.350 0.001 0.000 0.285 678 T C 0.672 175.401 174.700 0.048 0.000 1.052 678 T CA -0.701 61.400 62.100 0.002 0.000 1.009 678 T CB 1.123 70.002 68.868 0.017 0.000 1.241 678 T HN 0.621 nan 8.240 nan 0.000 0.542 679 H N 0.055 119.205 119.070 0.134 0.000 2.491 679 H HA 0.034 4.590 4.556 0.001 0.000 0.290 679 H C 1.970 177.383 175.328 0.143 0.000 1.050 679 H CA 1.226 57.385 56.048 0.184 0.000 1.309 679 H CB 0.185 30.041 29.762 0.156 0.000 1.392 679 H HN 0.487 nan 8.280 nan 0.000 0.554 680 Q N 0.214 120.120 119.800 0.177 0.000 2.311 680 Q HA -0.033 4.308 4.340 0.001 0.000 0.203 680 Q C 2.310 178.390 176.000 0.132 0.000 0.954 680 Q CA 0.891 56.746 55.803 0.087 0.000 0.885 680 Q CB -0.010 28.763 28.738 0.059 0.000 0.963 680 Q HN 0.520 nan 8.270 nan 0.000 0.471 681 S N 0.118 115.902 115.700 0.140 0.000 2.436 681 S HA -0.066 4.405 4.470 0.001 0.000 0.228 681 S C 1.267 176.030 174.600 0.271 0.000 1.014 681 S CA 0.732 59.011 58.200 0.132 0.000 0.950 681 S CB 0.051 63.248 63.200 -0.005 0.000 0.784 681 S HN 0.083 nan 8.310 nan 0.000 0.504 682 D N 1.582 122.181 120.400 0.331 0.000 2.183 682 D HA 0.048 4.689 4.640 0.001 0.000 0.203 682 D C 1.981 178.578 176.300 0.494 0.000 0.969 682 D CA 0.499 54.779 54.000 0.467 0.000 0.842 682 D CB -0.353 40.803 40.800 0.594 0.000 0.957 682 D HN 0.283 nan 8.370 nan 0.000 0.484 683 V N 0.807 120.841 119.914 0.200 0.000 2.407 683 V HA -0.192 3.929 4.120 0.001 0.000 0.248 683 V C 2.119 178.374 176.094 0.269 0.000 1.055 683 V CA 1.186 63.445 62.300 -0.068 0.000 1.049 683 V CB -0.376 31.258 31.823 -0.316 0.000 0.662 683 V HN 0.422 nan 8.190 nan 0.000 0.455 684 W N 0.970 122.373 121.300 0.173 0.000 2.355 684 W HA -0.194 4.467 4.660 0.001 0.000 0.309 684 W C 2.452 179.197 176.519 0.377 0.000 1.206 684 W CA 2.034 59.551 57.345 0.288 0.000 1.284 684 W CB -0.568 29.024 29.460 0.221 0.000 1.145 684 W HN 0.329 nan 8.180 nan 0.000 0.502 685 S N 0.761 116.877 115.700 0.693 0.000 2.382 685 S HA -0.225 4.245 4.470 0.001 0.000 0.228 685 S C 1.553 176.450 174.600 0.496 0.000 1.027 685 S CA 1.537 60.108 58.200 0.619 0.000 0.991 685 S CB -1.045 62.478 63.200 0.538 0.000 0.823 685 S HN 0.323 nan 8.310 nan 0.000 0.469 686 F N 2.647 122.798 119.950 0.335 0.000 2.171 686 F HA -0.034 4.494 4.527 0.002 0.000 0.300 686 F C 2.229 178.105 175.800 0.126 0.000 1.090 686 F CA 1.209 59.363 58.000 0.257 0.000 1.293 686 F CB -0.888 38.304 39.000 0.320 0.000 1.013 686 F HN 0.219 nan 8.300 nan 0.000 0.486 687 G N -0.313 108.515 108.800 0.046 0.000 2.422 687 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 687 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 687 G C 1.705 176.606 174.900 0.002 0.000 1.146 687 G CA 1.104 46.019 45.100 -0.308 0.000 0.769 687 G HN 0.337 nan 8.290 nan 0.000 0.547 688 V N 0.775 120.868 119.914 0.298 0.000 2.453 688 V HA -0.064 4.057 4.120 0.001 0.000 0.247 688 V C 2.631 178.819 176.094 0.157 0.000 1.048 688 V CA 1.453 63.872 62.300 0.198 0.000 1.049 688 V CB -0.309 31.411 31.823 -0.173 0.000 0.672 688 V HN 0.407 nan 8.190 nan 0.000 0.457 689 L N -0.708 120.602 121.223 0.145 0.000 2.083 689 L HA -0.144 4.196 4.340 0.001 0.000 0.209 689 L C 2.314 179.084 176.870 -0.167 0.000 1.083 689 L CA 1.551 56.444 54.840 0.089 0.000 0.752 689 L CB -0.188 41.888 42.059 0.028 0.000 0.899 689 L HN 0.222 nan 8.230 nan 0.000 0.433 690 L N -1.292 119.697 121.223 -0.390 0.000 2.012 690 L HA -0.282 4.058 4.340 0.001 0.000 0.210 690 L C 2.387 179.020 176.870 -0.396 0.000 1.073 690 L CA 2.116 56.626 54.840 -0.550 0.000 0.748 690 L CB -0.677 41.103 42.059 -0.465 0.000 0.891 690 L HN 0.544 nan 8.230 nan 0.000 0.431 691 W N 1.183 122.356 121.300 -0.213 0.000 2.338 691 W HA -0.216 4.445 4.660 0.001 0.000 0.304 691 W C 2.429 178.904 176.519 -0.072 0.000 1.212 691 W CA 1.678 59.004 57.345 -0.031 0.000 1.264 691 W CB 0.019 29.546 29.460 0.112 0.000 1.142 691 W HN 0.103 nan 8.180 nan 0.000 0.512 692 E N 0.073 120.449 120.200 0.293 0.000 2.077 692 E HA -0.252 4.098 4.350 0.001 0.000 0.193 692 E C 2.081 178.645 176.600 -0.060 0.000 0.989 692 E CA 1.783 58.299 56.400 0.193 0.000 0.800 692 E CB -0.443 29.432 29.700 0.291 0.000 0.746 692 E HN 0.395 nan 8.360 nan 0.000 0.452 693 I N 0.160 120.599 120.570 -0.217 0.000 2.202 693 I HA -0.244 3.927 4.170 0.001 0.000 0.242 693 I C 1.757 177.744 176.117 -0.215 0.000 1.091 693 I CA 1.238 62.361 61.300 -0.295 0.000 1.368 693 I CB -0.156 37.515 38.000 -0.549 0.000 1.058 693 I HN 0.062 nan 8.210 nan 0.000 0.410 694 F N 0.171 120.053 119.950 -0.114 0.000 2.802 694 F HA -0.042 4.485 4.527 0.001 0.000 0.300 694 F C 1.971 177.603 175.800 -0.281 0.000 1.168 694 F CA 0.378 58.278 58.000 -0.167 0.000 1.433 694 F CB -0.325 38.586 39.000 -0.147 0.000 1.115 694 F HN 0.164 nan 8.300 nan 0.000 0.582 695 T N -2.940 111.463 114.554 -0.251 0.000 3.085 695 T HA 0.255 4.606 4.350 0.001 0.000 0.264 695 T C 0.612 175.202 174.700 -0.184 0.000 1.019 695 T CA -0.217 61.661 62.100 -0.371 0.000 0.910 695 T CB -0.387 68.002 68.868 -0.799 0.000 1.059 695 T HN 0.199 nan 8.240 nan 0.000 0.542 696 L N 1.024 122.190 121.223 -0.094 0.000 3.597 696 L HA -0.178 4.163 4.340 0.001 0.000 0.440 696 L C 1.141 178.003 176.870 -0.013 0.000 1.277 696 L CA 0.478 55.298 54.840 -0.034 0.000 0.852 696 L CB -2.335 39.705 42.059 -0.032 0.000 1.708 696 L HN 0.740 nan 8.230 nan 0.000 0.885 697 G N -1.240 107.564 108.800 0.007 0.000 2.142 697 G HA2 -0.075 3.886 3.960 0.001 0.000 0.225 697 G HA3 -0.075 3.886 3.960 0.001 0.000 0.225 697 G C 0.535 175.487 174.900 0.087 0.000 1.015 697 G CA 0.051 45.193 45.100 0.071 0.000 0.716 697 G HN 1.096 nan 8.290 nan 0.000 0.508 698 G N -0.416 108.402 108.800 0.029 0.000 2.606 698 G HA2 0.514 4.474 3.960 0.001 0.000 0.252 698 G HA3 0.514 4.474 3.960 0.001 0.000 0.252 698 G C 0.368 175.469 174.900 0.335 0.000 1.206 698 G CA 0.767 45.910 45.100 0.072 0.000 0.861 698 G HN 1.191 nan 8.290 nan 0.000 0.561 699 S N 1.529 117.430 115.700 0.335 0.000 2.438 699 S HA 0.529 5.000 4.470 0.001 0.000 0.293 699 S C -2.042 172.689 174.600 0.219 0.000 1.141 699 S CA -1.475 56.906 58.200 0.303 0.000 1.080 699 S CB 1.191 64.513 63.200 0.202 0.000 0.978 699 S HN 0.477 nan 8.310 nan 0.000 0.479 700 P HA 0.148 nan 4.420 nan 0.000 0.275 700 P C -0.878 176.225 177.300 -0.328 0.000 1.227 700 P CA 0.031 62.727 63.100 -0.674 0.000 0.781 700 P CB -0.101 30.978 31.700 -1.035 0.000 0.906 701 Y N 0.085 120.187 120.300 -0.329 0.000 2.981 701 Y HA -0.180 4.371 4.550 0.001 0.000 0.204 701 Y C -1.322 174.517 175.900 -0.101 0.000 1.265 701 Y CA -0.369 57.610 58.100 -0.201 0.000 0.941 701 Y CB -2.264 36.048 38.460 -0.246 0.000 1.254 701 Y HN 0.415 nan 8.280 nan 0.000 0.469 702 P HA 0.115 nan 4.420 nan 0.000 0.264 702 P C 1.161 178.492 177.300 0.052 0.000 1.193 702 P CA 1.561 64.700 63.100 0.065 0.000 0.763 702 P CB 1.365 33.108 31.700 0.071 0.000 0.810 703 G N 1.753 110.579 108.800 0.043 0.000 2.162 703 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 703 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 703 G C -0.020 174.881 174.900 0.001 0.000 0.976 703 G CA -0.004 45.111 45.100 0.024 0.000 0.655 703 G HN 0.541 nan 8.290 nan 0.000 0.533 704 V N 3.365 123.274 119.914 -0.009 0.000 2.385 704 V HA 0.458 4.579 4.120 0.001 0.000 0.269 704 V C -0.755 175.272 176.094 -0.111 0.000 1.043 704 V CA -1.127 61.131 62.300 -0.069 0.000 0.906 704 V CB 1.308 33.072 31.823 -0.098 0.000 0.995 704 V HN 0.304 nan 8.190 nan 0.000 0.467 705 P HA 0.239 nan 4.420 nan 0.000 0.276 705 P C 1.112 178.239 177.300 -0.288 0.000 1.261 705 P CA -0.280 62.735 63.100 -0.142 0.000 0.800 705 P CB 1.557 33.218 31.700 -0.065 0.000 1.066 706 V N 0.628 120.297 119.914 -0.408 0.000 2.282 706 V HA -0.308 3.813 4.120 0.001 0.000 0.249 706 V C 3.119 178.716 176.094 -0.828 0.000 1.057 706 V CA 3.080 64.946 62.300 -0.723 0.000 1.032 706 V CB -2.108 29.158 31.823 -0.929 0.000 0.645 706 V HN 0.749 nan 8.190 nan 0.000 0.447 707 E N -0.251 119.708 120.200 -0.402 0.000 2.077 707 E HA -0.283 4.068 4.350 0.001 0.000 0.193 707 E C 2.031 178.539 176.600 -0.153 0.000 0.989 707 E CA 1.465 57.761 56.400 -0.173 0.000 0.800 707 E CB -0.484 29.226 29.700 0.017 0.000 0.746 707 E HN 0.695 nan 8.360 nan 0.000 0.452 708 E N -0.342 119.747 120.200 -0.185 0.000 2.152 708 E HA -0.068 4.283 4.350 0.001 0.000 0.192 708 E C 2.220 178.683 176.600 -0.229 0.000 0.983 708 E CA 1.024 57.330 56.400 -0.157 0.000 0.818 708 E CB -0.284 29.331 29.700 -0.141 0.000 0.758 708 E HN 0.483 nan 8.360 nan 0.000 0.467 709 L N 0.448 121.449 121.223 -0.370 0.000 2.046 709 L HA -0.146 4.194 4.340 0.001 0.000 0.208 709 L C 2.044 178.784 176.870 -0.217 0.000 1.077 709 L CA 1.568 56.139 54.840 -0.449 0.000 0.747 709 L CB -0.660 41.052 42.059 -0.578 0.000 0.896 709 L HN -0.094 nan 8.230 nan 0.000 0.432 710 F N 0.633 120.511 119.950 -0.120 0.000 2.095 710 F HA -0.206 4.322 4.527 0.002 0.000 0.298 710 F C 2.643 178.454 175.800 0.019 0.000 1.104 710 F CA 1.723 59.739 58.000 0.028 0.000 1.232 710 F CB -1.260 37.777 39.000 0.062 0.000 0.987 710 F HN 0.189 nan 8.300 nan 0.000 0.475 711 K N 0.542 121.032 120.400 0.149 0.000 2.097 711 K HA -0.164 4.156 4.320 0.001 0.000 0.206 711 K C 2.122 178.734 176.600 0.020 0.000 1.049 711 K CA 1.138 57.460 56.287 0.059 0.000 0.933 711 K CB -0.322 32.185 32.500 0.012 0.000 0.717 711 K HN 0.250 nan 8.250 nan 0.000 0.442 712 L N 0.807 121.997 121.223 -0.055 0.000 2.046 712 L HA -0.208 4.133 4.340 0.001 0.000 0.208 712 L C 2.355 179.248 176.870 0.038 0.000 1.077 712 L CA 1.068 55.859 54.840 -0.083 0.000 0.747 712 L CB -0.364 41.522 42.059 -0.289 0.000 0.896 712 L HN 0.239 nan 8.230 nan 0.000 0.432 713 L N -0.468 120.781 121.223 0.042 0.000 2.017 713 L HA -0.220 4.121 4.340 0.001 0.000 0.208 713 L C 2.592 179.552 176.870 0.151 0.000 1.073 713 L CA 1.390 56.289 54.840 0.098 0.000 0.745 713 L CB -0.515 41.582 42.059 0.063 0.000 0.894 713 L HN 0.177 nan 8.230 nan 0.000 0.432 714 K N 0.169 120.669 120.400 0.168 0.000 2.152 714 K HA -0.191 4.130 4.320 0.001 0.000 0.206 714 K C 1.726 178.372 176.600 0.076 0.000 1.048 714 K CA 1.335 57.685 56.287 0.106 0.000 0.933 714 K CB -0.118 32.401 32.500 0.032 0.000 0.721 714 K HN 0.400 nan 8.250 nan 0.000 0.447 715 E N -0.387 119.860 120.200 0.079 0.000 2.502 715 E HA -0.005 4.346 4.350 0.001 0.000 0.194 715 E C 0.691 177.348 176.600 0.094 0.000 1.062 715 E CA 0.256 56.702 56.400 0.076 0.000 0.867 715 E CB 0.277 30.023 29.700 0.076 0.000 0.888 715 E HN 0.480 nan 8.360 nan 0.000 0.510 716 G N 2.227 111.092 108.800 0.109 0.000 2.160 716 G HA2 -0.311 3.650 3.960 0.001 0.000 0.251 716 G HA3 -0.311 3.650 3.960 0.001 0.000 0.251 716 G C 0.052 175.011 174.900 0.099 0.000 1.008 716 G CA 0.310 45.471 45.100 0.102 0.000 0.724 716 G HN 0.502 nan 8.290 nan 0.000 0.514 717 H N 0.883 119.976 119.070 0.038 0.000 2.815 717 H HA 0.463 5.020 4.556 0.001 0.000 0.350 717 H C 0.114 175.449 175.328 0.011 0.000 1.080 717 H CA 0.315 56.382 56.048 0.032 0.000 1.433 717 H CB 0.491 30.271 29.762 0.029 0.000 1.432 717 H HN 0.201 nan 8.280 nan 0.000 0.592 718 R N 4.835 124.984 120.500 -0.585 0.000 2.574 718 R HA 0.204 4.545 4.340 0.001 0.000 0.288 718 R C -0.003 176.028 176.300 -0.447 0.000 1.004 718 R CA -0.966 54.901 56.100 -0.389 0.000 0.895 718 R CB 1.802 32.017 30.300 -0.141 0.000 1.191 718 R HN 0.711 nan 8.270 nan 0.000 0.444 719 M N 1.550 120.894 119.600 -0.427 0.000 2.246 719 M HA -0.046 4.435 4.480 0.001 0.000 0.327 719 M C 0.238 176.588 176.300 0.084 0.000 1.090 719 M CA 0.779 55.897 55.300 -0.305 0.000 1.087 719 M CB 0.213 32.375 32.600 -0.730 0.000 1.587 719 M HN 0.292 nan 8.290 nan 0.000 0.444 720 D N 2.023 122.503 120.400 0.132 0.000 2.358 720 D HA 0.112 4.753 4.640 0.001 0.000 0.244 720 D C -0.209 176.199 176.300 0.180 0.000 1.163 720 D CA -0.103 53.989 54.000 0.153 0.000 0.945 720 D CB 0.638 41.475 40.800 0.061 0.000 1.152 720 D HN 0.329 nan 8.370 nan 0.000 0.451 721 K N 1.660 121.866 120.400 -0.323 0.000 2.447 721 K HA 0.137 4.457 4.320 0.001 0.000 0.281 721 K C -2.271 174.199 176.600 -0.218 0.000 1.031 721 K CA -1.042 54.843 56.287 -0.670 0.000 1.019 721 K CB 0.261 31.968 32.500 -1.322 0.000 0.918 721 K HN 0.135 nan 8.250 nan 0.000 0.476 722 P HA -0.002 nan 4.420 nan 0.000 0.272 722 P C -0.894 176.310 177.300 -0.160 0.000 1.223 722 P CA -0.432 62.563 63.100 -0.175 0.000 0.784 722 P CB 0.893 32.433 31.700 -0.266 0.000 0.923 723 S N 1.116 116.732 115.700 -0.142 0.000 2.593 723 S HA 0.145 4.616 4.470 0.001 0.000 0.269 723 S C 0.283 174.810 174.600 -0.122 0.000 1.334 723 S CA -0.603 57.525 58.200 -0.120 0.000 1.015 723 S CB -0.265 62.878 63.200 -0.095 0.000 0.912 723 S HN 0.560 nan 8.310 nan 0.000 0.541 724 N N -1.014 117.616 118.700 -0.117 0.000 2.746 724 N HA -0.169 4.572 4.740 0.001 0.000 0.250 724 N C -0.750 174.652 175.510 -0.180 0.000 1.055 724 N CA 0.936 53.912 53.050 -0.123 0.000 0.699 724 N CB -1.847 36.582 38.487 -0.097 0.000 0.919 724 N HN 0.829 nan 8.380 nan 0.000 0.548 725 C N 0.831 120.012 119.300 -0.199 0.000 2.832 725 C HA 0.409 4.870 4.460 0.001 0.000 0.383 725 C C 0.719 175.589 174.990 -0.200 0.000 1.046 725 C CA 0.036 58.884 59.018 -0.283 0.000 1.242 725 C CB 0.930 28.540 27.740 -0.217 0.000 1.693 725 C HN 0.547 nan 8.230 nan 0.000 0.497 726 T N 3.024 117.451 114.554 -0.212 0.000 2.856 726 T HA 0.143 4.494 4.350 0.001 0.000 0.306 726 T C 1.189 175.864 174.700 -0.041 0.000 1.062 726 T CA 0.190 62.219 62.100 -0.118 0.000 1.083 726 T CB 0.585 69.385 68.868 -0.114 0.000 0.984 726 T HN 0.761 nan 8.240 nan 0.000 0.542 727 N N 0.589 119.284 118.700 -0.009 0.000 2.309 727 N HA -0.108 4.633 4.740 0.001 0.000 0.182 727 N C 1.737 177.288 175.510 0.070 0.000 1.018 727 N CA 1.219 54.304 53.050 0.059 0.000 0.876 727 N CB -0.258 38.251 38.487 0.037 0.000 0.972 727 N HN 0.885 nan 8.380 nan 0.000 0.434 728 E N 0.971 121.182 120.200 0.018 0.000 2.047 728 E HA -0.068 4.283 4.350 0.001 0.000 0.191 728 E C 2.024 178.632 176.600 0.013 0.000 0.987 728 E CA 0.547 56.952 56.400 0.008 0.000 0.799 728 E CB 0.006 29.702 29.700 -0.006 0.000 0.752 728 E HN 0.235 nan 8.360 nan 0.000 0.449 729 L N 0.182 121.408 121.223 0.005 0.000 2.131 729 L HA -0.173 4.167 4.340 0.001 0.000 0.210 729 L C 2.504 179.426 176.870 0.086 0.000 1.092 729 L CA 0.984 55.849 54.840 0.041 0.000 0.759 729 L CB -0.406 41.609 42.059 -0.073 0.000 0.903 729 L HN 0.301 nan 8.230 nan 0.000 0.435 730 Y N 0.160 120.436 120.300 -0.041 0.000 2.263 730 Y HA -0.256 4.295 4.550 0.002 0.000 0.292 730 Y C 2.556 178.411 175.900 -0.076 0.000 1.130 730 Y CA 1.483 59.561 58.100 -0.035 0.000 1.179 730 Y CB -0.117 38.333 38.460 -0.016 0.000 0.998 730 Y HN 0.072 nan 8.280 nan 0.000 0.532 731 M N -0.572 118.951 119.600 -0.127 0.000 2.229 731 M HA -0.211 4.270 4.480 0.001 0.000 0.264 731 M C 2.285 178.451 176.300 -0.223 0.000 1.063 731 M CA 1.917 57.096 55.300 -0.201 0.000 1.114 731 M CB -0.172 32.385 32.600 -0.072 0.000 1.387 731 M HN 0.514 nan 8.290 nan 0.000 0.420 732 M N 0.174 119.680 119.600 -0.157 0.000 2.159 732 M HA -0.226 4.255 4.480 0.001 0.000 0.263 732 M C 1.884 178.000 176.300 -0.306 0.000 1.063 732 M CA 1.695 56.912 55.300 -0.138 0.000 1.110 732 M CB -0.055 32.534 32.600 -0.018 0.000 1.374 732 M HN 0.339 nan 8.290 nan 0.000 0.411 733 M N -0.473 118.843 119.600 -0.473 0.000 2.099 733 M HA -0.154 4.327 4.480 0.001 0.000 0.262 733 M C 2.089 177.602 176.300 -1.311 0.000 1.067 733 M CA 1.325 56.029 55.300 -0.994 0.000 1.124 733 M CB -0.440 31.550 32.600 -1.017 0.000 1.353 733 M HN 0.175 nan 8.290 nan 0.000 0.410 734 R N 0.613 120.593 120.500 -0.867 0.000 2.120 734 R HA -0.100 4.240 4.340 0.001 0.000 0.234 734 R C 1.524 177.642 176.300 -0.302 0.000 1.123 734 R CA 1.180 56.974 56.100 -0.509 0.000 0.975 734 R CB -1.009 29.013 30.300 -0.463 0.000 0.866 734 R HN 0.447 nan 8.270 nan 0.000 0.446 735 D N 0.135 120.379 120.400 -0.260 0.000 2.097 735 D HA -0.108 4.533 4.640 0.001 0.000 0.197 735 D C 1.887 178.156 176.300 -0.051 0.000 0.984 735 D CA 0.961 54.935 54.000 -0.043 0.000 0.826 735 D CB -0.296 40.471 40.800 -0.056 0.000 0.973 735 D HN 0.145 nan 8.370 nan 0.000 0.460 736 C N 0.371 119.514 119.300 -0.262 0.000 2.410 736 C HA -0.132 4.329 4.460 0.001 0.000 0.281 736 C C 1.516 176.420 174.990 -0.145 0.000 1.318 736 C CA -0.055 58.823 59.018 -0.233 0.000 1.776 736 C CB -1.007 26.498 27.740 -0.392 0.000 1.942 736 C HN 0.427 nan 8.230 nan 0.000 0.508 737 W N 0.264 121.367 121.300 -0.329 0.000 3.213 737 W HA 0.315 4.976 4.660 0.001 0.000 0.430 737 W C 0.620 177.093 176.519 -0.077 0.000 0.975 737 W CA -0.989 55.979 57.345 -0.629 0.000 2.015 737 W CB -1.740 27.164 29.460 -0.927 0.000 1.047 737 W HN 0.465 nan 8.180 nan 0.000 0.797 738 H N 0.016 119.214 119.070 0.214 0.000 2.764 738 H HA 0.275 4.832 4.556 0.002 0.000 0.341 738 H C 1.536 177.048 175.328 0.307 0.000 1.072 738 H CA 0.816 56.982 56.048 0.197 0.000 1.444 738 H CB 1.570 31.396 29.762 0.106 0.000 1.458 738 H HN 0.108 nan 8.280 nan 0.000 0.572 739 A N 3.997 126.998 122.820 0.301 0.000 1.933 739 A HA -0.063 4.257 4.320 0.001 0.000 0.218 739 A C 0.675 178.389 177.584 0.218 0.000 1.175 739 A CA 0.895 53.083 52.037 0.252 0.000 0.628 739 A CB -0.055 19.039 19.000 0.156 0.000 0.814 739 A HN 0.407 nan 8.150 nan 0.000 0.444 740 V N 1.255 121.330 119.914 0.270 0.000 2.389 740 V HA 0.134 4.255 4.120 0.001 0.000 0.264 740 V C -1.548 174.624 176.094 0.129 0.000 1.049 740 V CA -0.897 61.501 62.300 0.162 0.000 0.932 740 V CB 1.086 32.989 31.823 0.132 0.000 1.011 740 V HN 0.236 nan 8.190 nan 0.000 0.475 741 P HA -0.167 nan 4.420 nan 0.000 0.216 741 P C 1.778 179.094 177.300 0.027 0.000 1.150 741 P CA 1.683 64.828 63.100 0.075 0.000 0.843 741 P CB 0.147 31.873 31.700 0.043 0.000 0.787 742 S N -1.704 113.998 115.700 0.003 0.000 2.474 742 S HA -0.112 4.359 4.470 0.001 0.000 0.235 742 S C 1.770 176.323 174.600 -0.077 0.000 0.997 742 S CA 0.728 58.913 58.200 -0.026 0.000 0.949 742 S CB -0.840 62.349 63.200 -0.018 0.000 0.766 742 S HN 0.091 nan 8.310 nan 0.000 0.517 743 Q N 0.885 120.607 119.800 -0.130 0.000 2.424 743 Q HA 0.255 4.596 4.340 0.001 0.000 0.204 743 Q C 0.442 176.254 176.000 -0.313 0.000 0.933 743 Q CA 0.308 55.916 55.803 -0.326 0.000 0.929 743 Q CB 0.011 28.344 28.738 -0.675 0.000 1.037 743 Q HN 0.641 nan 8.270 nan 0.000 0.511 744 R N 1.715 122.142 120.500 -0.123 0.000 2.582 744 R HA 0.207 4.548 4.340 0.001 0.000 0.271 744 R C -2.071 174.170 176.300 -0.097 0.000 1.078 744 R CA -1.396 54.671 56.100 -0.055 0.000 1.127 744 R CB -0.125 30.193 30.300 0.030 0.000 1.038 744 R HN 0.005 nan 8.270 nan 0.000 0.500 745 P HA 0.024 nan 4.420 nan 0.000 0.274 745 P C -0.487 176.698 177.300 -0.192 0.000 1.246 745 P CA -0.324 62.698 63.100 -0.129 0.000 0.795 745 P CB 0.815 32.444 31.700 -0.118 0.000 1.006 746 T N -2.371 112.082 114.554 -0.169 0.000 2.881 746 T HA 0.306 4.657 4.350 0.001 0.000 0.278 746 T C 1.013 175.559 174.700 -0.256 0.000 0.982 746 T CA -0.365 61.614 62.100 -0.202 0.000 0.989 746 T CB 0.082 68.897 68.868 -0.088 0.000 1.058 746 T HN 0.075 nan 8.240 nan 0.000 0.529 747 F N 0.195 120.060 119.950 -0.141 0.000 2.365 747 F HA 0.150 4.678 4.527 0.001 0.000 0.300 747 F C 2.495 178.194 175.800 -0.168 0.000 1.090 747 F CA 0.838 58.708 58.000 -0.218 0.000 1.408 747 F CB -0.404 38.450 39.000 -0.244 0.000 1.060 747 F HN 0.638 nan 8.300 nan 0.000 0.534 748 K N 0.331 120.752 120.400 0.035 0.000 2.057 748 K HA -0.177 4.143 4.320 0.001 0.000 0.206 748 K C 1.874 178.477 176.600 0.005 0.000 1.050 748 K CA 1.373 57.667 56.287 0.013 0.000 0.935 748 K CB -0.074 32.425 32.500 -0.002 0.000 0.715 748 K HN 0.304 nan 8.250 nan 0.000 0.439 749 Q N 0.309 120.096 119.800 -0.022 0.000 2.230 749 Q HA -0.058 4.283 4.340 0.001 0.000 0.202 749 Q C 2.146 178.140 176.000 -0.011 0.000 0.963 749 Q CA 0.864 56.656 55.803 -0.020 0.000 0.866 749 Q CB 0.083 28.796 28.738 -0.042 0.000 0.931 749 Q HN 0.312 nan 8.270 nan 0.000 0.452 750 L N -0.243 120.956 121.223 -0.039 0.000 2.072 750 L HA -0.140 4.201 4.340 0.001 0.000 0.205 750 L C 2.265 179.168 176.870 0.056 0.000 1.079 750 L CA 0.619 55.446 54.840 -0.023 0.000 0.752 750 L CB -0.282 41.683 42.059 -0.157 0.000 0.906 750 L HN 0.076 nan 8.230 nan 0.000 0.436 751 V N -0.103 119.842 119.914 0.052 0.000 2.407 751 V HA -0.262 3.859 4.120 0.001 0.000 0.248 751 V C 2.335 178.547 176.094 0.197 0.000 1.055 751 V CA 1.729 64.104 62.300 0.125 0.000 1.049 751 V CB -0.393 31.459 31.823 0.048 0.000 0.662 751 V HN 0.457 nan 8.190 nan 0.000 0.455 752 E N -0.340 119.926 120.200 0.111 0.000 2.047 752 E HA -0.210 4.141 4.350 0.001 0.000 0.191 752 E C 2.005 178.652 176.600 0.078 0.000 0.987 752 E CA 1.377 57.831 56.400 0.089 0.000 0.799 752 E CB -0.160 29.569 29.700 0.050 0.000 0.752 752 E HN 0.581 nan 8.360 nan 0.000 0.449 753 D N 0.682 121.125 120.400 0.070 0.000 2.117 753 D HA -0.107 4.534 4.640 0.001 0.000 0.198 753 D C 2.087 178.439 176.300 0.085 0.000 0.982 753 D CA 0.791 54.828 54.000 0.061 0.000 0.828 753 D CB -0.019 40.811 40.800 0.050 0.000 0.967 753 D HN 0.150 nan 8.370 nan 0.000 0.464 754 L N 0.525 121.837 121.223 0.148 0.000 2.141 754 L HA -0.157 4.184 4.340 0.001 0.000 0.209 754 L C 2.102 179.028 176.870 0.093 0.000 1.094 754 L CA 0.797 55.751 54.840 0.190 0.000 0.763 754 L CB -0.220 42.042 42.059 0.340 0.000 0.908 754 L HN -0.065 nan 8.230 nan 0.000 0.437 755 D N 0.204 120.646 120.400 0.069 0.000 2.097 755 D HA -0.229 4.412 4.640 0.001 0.000 0.195 755 D C 2.336 178.577 176.300 -0.099 0.000 0.989 755 D CA 1.152 55.063 54.000 -0.147 0.000 0.827 755 D CB 0.115 40.894 40.800 -0.035 0.000 0.966 755 D HN 0.048 nan 8.370 nan 0.000 0.456 756 R N 0.051 120.536 120.500 -0.025 0.000 2.081 756 R HA -0.075 4.266 4.340 0.001 0.000 0.235 756 R C 2.375 178.662 176.300 -0.022 0.000 1.131 756 R CA 1.238 57.325 56.100 -0.022 0.000 0.960 756 R CB -0.331 29.968 30.300 -0.002 0.000 0.856 756 R HN 0.266 nan 8.270 nan 0.000 0.436 757 I N 0.429 120.998 120.570 -0.002 0.000 2.226 757 I HA -0.244 3.927 4.170 0.001 0.000 0.245 757 I C 2.278 178.387 176.117 -0.013 0.000 1.100 757 I CA 0.893 62.194 61.300 0.002 0.000 1.374 757 I CB -0.184 37.835 38.000 0.033 0.000 1.057 757 I HN 0.047 nan 8.210 nan 0.000 0.413 758 V N 1.204 121.100 119.914 -0.031 0.000 2.287 758 V HA -0.339 3.782 4.120 0.001 0.000 0.248 758 V C 2.775 178.834 176.094 -0.058 0.000 1.053 758 V CA 2.119 64.389 62.300 -0.050 0.000 1.027 758 V CB -1.028 30.715 31.823 -0.133 0.000 0.646 758 V HN 0.516 nan 8.190 nan 0.000 0.447 759 A N -0.187 122.590 122.820 -0.073 0.000 1.908 759 A HA -0.143 4.178 4.320 0.001 0.000 0.218 759 A C 1.956 179.518 177.584 -0.038 0.000 1.181 759 A CA 1.702 53.705 52.037 -0.058 0.000 0.627 759 A CB -0.545 18.421 19.000 -0.057 0.000 0.818 759 A HN 0.551 nan 8.150 nan 0.000 0.445 760 L N 0.439 121.643 121.223 -0.032 0.000 2.660 760 L HA 0.084 4.425 4.340 0.001 0.000 0.238 760 L C -0.143 176.710 176.870 -0.027 0.000 1.161 760 L CA -0.184 54.640 54.840 -0.026 0.000 0.937 760 L CB -0.684 41.361 42.059 -0.023 0.000 1.122 760 L HN 0.142 nan 8.230 nan 0.000 0.435 761 T N -1.039 113.499 114.554 -0.027 0.000 2.859 761 T HA 0.252 4.603 4.350 0.001 0.000 0.281 761 T C 0.301 174.987 174.700 -0.023 0.000 1.005 761 T CA -0.241 61.843 62.100 -0.027 0.000 1.025 761 T CB 2.460 71.316 68.868 -0.021 0.000 0.977 761 T HN 0.077 nan 8.240 nan 0.000 0.458 762 S N 0.000 115.685 115.700 -0.025 0.000 2.498 762 S HA 0.000 4.471 4.470 0.001 0.000 0.327 762 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 762 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517