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 1oec_1_A DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LGEGCFGQVV MAEAVGIXXX KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRXXXXXX XXXXXXXXXE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLTT 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 467 E HA 0.000 nan 4.350 nan 0.000 0.291 467 E C 0.000 176.598 176.600 -0.003 0.000 1.382 467 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 467 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 468 L N 5.382 126.603 121.223 -0.004 0.000 2.490 468 L HA 0.124 4.464 4.340 0.000 0.000 0.274 468 L C -1.507 175.367 176.870 0.006 0.000 1.201 468 L CA -0.521 54.319 54.840 0.001 0.000 0.869 468 L CB -0.790 41.269 42.059 0.001 0.000 1.123 468 L HN 0.105 nan 8.230 nan 0.000 0.484 469 P HA 0.107 nan 4.420 nan 0.000 0.288 469 P C -0.854 176.461 177.300 0.025 0.000 1.291 469 P CA -0.434 62.676 63.100 0.016 0.000 0.766 469 P CB 0.440 32.150 31.700 0.017 0.000 1.242 470 E N 0.038 120.257 120.200 0.031 0.000 2.235 470 E HA 0.440 4.791 4.350 0.000 0.000 0.265 470 E C -1.393 175.245 176.600 0.063 0.000 0.940 470 E CA -0.591 55.836 56.400 0.044 0.000 0.819 470 E CB 1.428 31.150 29.700 0.036 0.000 1.206 470 E HN 0.275 nan 8.360 nan 0.000 0.409 471 D N 2.223 122.677 120.400 0.090 0.000 2.323 471 D HA 0.327 4.967 4.640 0.000 0.000 0.242 471 D C -2.199 174.182 176.300 0.135 0.000 1.347 471 D CA -1.891 52.187 54.000 0.130 0.000 0.988 471 D CB 1.766 42.678 40.800 0.188 0.000 1.314 471 D HN 0.056 nan 8.370 nan 0.000 0.564 472 P HA -0.178 nan 4.420 nan 0.000 0.215 472 P C 1.128 178.440 177.300 0.022 0.000 1.157 472 P CA 1.554 64.683 63.100 0.048 0.000 0.874 472 P CB 0.145 31.859 31.700 0.023 0.000 0.790 473 K N -1.907 118.483 120.400 -0.017 0.000 2.280 473 K HA -0.141 4.179 4.320 0.000 0.000 0.202 473 K C 1.315 177.692 176.600 -0.373 0.000 1.047 473 K CA 1.419 57.586 56.287 -0.200 0.000 0.942 473 K CB -0.879 31.465 32.500 -0.259 0.000 0.739 473 K HN 0.290 nan 8.250 nan 0.000 0.457 474 W N 1.365 122.694 121.300 0.048 0.000 2.998 474 W HA 0.254 4.914 4.660 0.001 0.000 0.336 474 W C 0.062 176.638 176.519 0.095 0.000 1.112 474 W CA -0.788 56.592 57.345 0.059 0.000 1.682 474 W CB 0.605 30.088 29.460 0.039 0.000 1.065 474 W HN -0.023 nan 8.180 nan 0.000 0.570 475 E N 1.194 121.544 120.200 0.250 0.000 2.384 475 E HA 0.128 4.478 4.350 0.000 0.000 0.266 475 E C -1.248 175.512 176.600 0.268 0.000 1.012 475 E CA 0.136 56.667 56.400 0.218 0.000 0.901 475 E CB 0.228 30.005 29.700 0.129 0.000 0.967 475 E HN -0.044 nan 8.360 nan 0.000 0.435 476 F N 6.067 126.070 119.950 0.089 0.000 2.562 476 F HA 0.419 4.946 4.527 0.000 0.000 0.319 476 F C -2.231 173.608 175.800 0.066 0.000 1.154 476 F CA -2.546 55.499 58.000 0.074 0.000 0.931 476 F CB 1.614 40.672 39.000 0.096 0.000 1.198 476 F HN 0.374 nan 8.300 nan 0.000 0.444 477 P HA 0.052 nan 4.420 nan 0.000 0.261 477 P C 0.088 177.258 177.300 -0.216 0.000 1.183 477 P CA 0.179 63.087 63.100 -0.320 0.000 0.761 477 P CB 0.800 32.266 31.700 -0.391 0.000 0.785 478 R N 2.393 122.873 120.500 -0.034 0.000 2.152 478 R HA -0.114 4.226 4.340 0.000 0.000 0.232 478 R C 1.676 178.005 176.300 0.048 0.000 1.117 478 R CA 1.655 57.796 56.100 0.069 0.000 0.981 478 R CB -0.301 30.035 30.300 0.059 0.000 0.870 478 R HN 0.625 nan 8.270 nan 0.000 0.451 479 D N 0.447 120.834 120.400 -0.021 0.000 2.312 479 D HA -0.127 4.513 4.640 0.000 0.000 0.211 479 D C 0.845 177.136 176.300 -0.014 0.000 0.964 479 D CA 0.750 54.741 54.000 -0.014 0.000 0.877 479 D CB 0.028 40.808 40.800 -0.033 0.000 0.924 479 D HN -0.013 nan 8.370 nan 0.000 0.515 480 K N 0.131 120.495 120.400 -0.060 0.000 2.437 480 K HA 0.207 4.528 4.320 0.000 0.000 0.198 480 K C 0.162 176.869 176.600 0.177 0.000 1.024 480 K CA -0.370 55.908 56.287 -0.015 0.000 1.148 480 K CB 0.229 32.603 32.500 -0.210 0.000 0.860 480 K HN 0.230 nan 8.250 nan 0.000 0.515 481 L N 0.241 121.571 121.223 0.179 0.000 2.362 481 L HA 0.385 4.726 4.340 0.000 0.000 0.275 481 L C -1.044 175.884 176.870 0.097 0.000 0.998 481 L CA -0.001 54.957 54.840 0.197 0.000 0.820 481 L CB 2.199 44.419 42.059 0.268 0.000 1.270 481 L HN -0.085 nan 8.230 nan 0.000 0.415 482 T N 5.744 120.328 114.554 0.049 0.000 2.934 482 T HA 0.478 4.829 4.350 0.000 0.000 0.328 482 T C 0.011 174.697 174.700 -0.023 0.000 1.068 482 T CA -0.467 61.642 62.100 0.016 0.000 1.018 482 T CB 0.372 69.246 68.868 0.010 0.000 1.009 482 T HN 0.440 nan 8.240 nan 0.000 0.471 483 L N 2.221 123.423 121.223 -0.034 0.000 2.482 483 L HA 0.581 4.922 4.340 0.000 0.000 0.273 483 L C 1.204 178.040 176.870 -0.056 0.000 1.228 483 L CA 0.122 54.918 54.840 -0.072 0.000 0.827 483 L CB 0.235 42.244 42.059 -0.083 0.000 1.099 483 L HN 0.839 nan 8.230 nan 0.000 0.494 484 G N 0.804 109.562 108.800 -0.070 0.000 3.111 484 G HA2 0.152 4.112 3.960 0.000 0.000 0.158 484 G HA3 0.152 4.112 3.960 0.000 0.000 0.158 484 G C -1.020 173.849 174.900 -0.050 0.000 1.161 484 G CA -0.433 44.633 45.100 -0.057 0.000 1.025 484 G HN 0.335 nan 8.290 nan 0.000 0.619 485 K N 2.845 123.215 120.400 -0.051 0.000 2.447 485 K HA 0.164 4.485 4.320 0.000 0.000 0.281 485 K C -2.163 174.420 176.600 -0.029 0.000 1.031 485 K CA -1.123 55.144 56.287 -0.033 0.000 1.019 485 K CB 0.839 33.322 32.500 -0.028 0.000 0.918 485 K HN 0.135 nan 8.250 nan 0.000 0.476 486 P HA 0.049 nan 4.420 nan 0.000 0.276 486 P C 0.604 177.909 177.300 0.008 0.000 1.253 486 P CA 0.005 63.100 63.100 -0.008 0.000 0.766 486 P CB 0.561 32.259 31.700 -0.004 0.000 0.845 487 L N 2.144 123.377 121.223 0.018 0.000 2.291 487 L HA 0.193 4.533 4.340 0.000 0.000 0.214 487 L C 1.311 178.197 176.870 0.027 0.000 1.120 487 L CA 1.029 55.894 54.840 0.042 0.000 0.799 487 L CB -0.554 41.548 42.059 0.072 0.000 0.925 487 L HN 0.638 nan 8.230 nan 0.000 0.446 488 G N -0.252 108.557 108.800 0.015 0.000 2.329 488 G HA2 0.044 4.005 3.960 0.000 0.000 0.308 488 G HA3 0.044 4.005 3.960 0.000 0.000 0.308 488 G C -1.341 173.562 174.900 0.004 0.000 1.587 488 G CA -0.909 44.197 45.100 0.010 0.000 0.978 488 G HN -0.016 nan 8.290 nan 0.000 0.685 489 E N -0.337 119.865 120.200 0.003 0.000 2.343 489 E HA 0.555 4.906 4.350 0.000 0.000 0.269 489 E C 0.863 177.460 176.600 -0.005 0.000 1.047 489 E CA 0.165 56.565 56.400 0.000 0.000 0.874 489 E CB 1.728 31.429 29.700 0.002 0.000 1.033 489 E HN 0.722 nan 8.360 nan 0.000 0.409 490 G N 0.021 108.816 108.800 -0.008 0.000 2.990 490 G HA2 0.373 4.333 3.960 0.000 0.000 0.208 490 G HA3 0.373 4.333 3.960 0.000 0.000 0.208 490 G C 0.587 175.476 174.900 -0.018 0.000 1.334 490 G CA 0.051 45.141 45.100 -0.016 0.000 1.024 490 G HN 0.791 nan 8.290 nan 0.000 0.574 491 C N -2.265 117.019 119.300 -0.026 0.000 2.512 491 C HA 0.613 5.074 4.460 0.000 0.000 0.276 491 C C 1.647 176.624 174.990 -0.021 0.000 1.368 491 C CA 1.573 60.575 59.018 -0.026 0.000 1.755 491 C CB -1.195 nan 27.740 nan 0.000 2.008 491 C HN 0.944 nan 8.230 nan 0.000 0.511 492 F N 0.391 120.329 119.950 -0.020 0.000 2.733 492 F HA 0.620 5.148 4.527 0.000 0.000 0.380 492 F C 0.725 176.522 175.800 -0.005 0.000 1.324 492 F CA 0.406 58.398 58.000 -0.015 0.000 1.178 492 F CB -0.379 38.608 39.000 -0.021 0.000 1.093 492 F HN 1.247 nan 8.300 nan 0.000 0.512 493 G N -0.027 108.772 108.800 -0.002 0.000 2.347 493 G HA2 0.511 4.472 3.960 0.000 0.000 0.224 493 G HA3 0.511 4.472 3.960 0.000 0.000 0.224 493 G C -1.176 173.728 174.900 0.005 0.000 1.318 493 G CA 0.364 45.469 45.100 0.008 0.000 1.016 493 G HN 1.493 nan 8.290 nan 0.000 0.469 494 Q N -1.712 118.093 119.800 0.009 0.000 2.575 494 Q HA 0.702 5.043 4.340 0.000 0.000 0.290 494 Q C -1.797 174.201 176.000 -0.002 0.000 0.963 494 Q CA -1.099 54.706 55.803 0.003 0.000 0.783 494 Q CB 2.222 30.962 28.738 0.005 0.000 1.467 494 Q HN 1.020 nan 8.270 nan 0.000 0.402 495 V N 1.206 121.117 119.914 -0.005 0.000 2.604 495 V HA 0.763 4.884 4.120 0.000 0.000 0.305 495 V C -0.217 175.868 176.094 -0.016 0.000 1.043 495 V CA -0.589 61.705 62.300 -0.011 0.000 0.888 495 V CB 1.445 33.271 31.823 0.005 0.000 0.995 495 V HN 0.728 nan 8.190 nan 0.000 0.429 496 V N 1.760 121.648 119.914 -0.043 0.000 2.914 496 V HA 0.671 4.791 4.120 0.000 0.000 0.314 496 V C -0.257 175.790 176.094 -0.077 0.000 1.084 496 V CA -0.966 61.302 62.300 -0.053 0.000 0.963 496 V CB 2.010 33.789 31.823 -0.074 0.000 1.025 496 V HN 0.885 nan 8.190 nan 0.000 0.432 497 M N 2.803 122.347 119.600 -0.092 0.000 2.238 497 M HA 0.677 5.158 4.480 0.000 0.000 0.347 497 M C 0.012 176.207 176.300 -0.175 0.000 1.173 497 M CA 0.399 55.588 55.300 -0.185 0.000 1.147 497 M CB 0.979 33.437 32.600 -0.236 0.000 1.547 497 M HN 1.255 nan 8.290 nan 0.000 0.455 498 A N 3.941 126.640 122.820 -0.201 0.000 2.567 498 A HA 0.737 5.057 4.320 0.000 0.000 0.289 498 A C -1.633 175.871 177.584 -0.134 0.000 1.177 498 A CA -0.752 51.198 52.037 -0.144 0.000 0.694 498 A CB 1.608 20.531 19.000 -0.129 0.000 1.292 498 A HN 0.772 nan 8.150 nan 0.000 0.425 499 E N -0.625 119.531 120.200 -0.073 0.000 2.263 499 E HA 0.586 4.936 4.350 0.000 0.000 0.268 499 E C -0.982 175.628 176.600 0.016 0.000 0.884 499 E CA -0.683 55.692 56.400 -0.042 0.000 0.766 499 E CB 2.264 31.945 29.700 -0.030 0.000 1.196 499 E HN 0.949 nan 8.360 nan 0.000 0.416 500 A N 2.308 125.145 122.820 0.027 0.000 2.371 500 A HA 0.539 4.859 4.320 0.000 0.000 0.311 500 A C -0.717 176.969 177.584 0.170 0.000 1.068 500 A CA -0.651 51.461 52.037 0.126 0.000 0.744 500 A CB 1.277 20.247 19.000 -0.050 0.000 1.239 500 A HN 0.354 nan 8.150 nan 0.000 0.435 501 V N 1.946 122.032 119.914 0.286 0.000 2.284 501 V HA 0.661 4.782 4.120 0.000 0.000 0.260 501 V C 0.650 176.924 176.094 0.299 0.000 1.084 501 V CA 0.609 63.030 62.300 0.202 0.000 0.894 501 V CB 0.276 32.166 31.823 0.111 0.000 1.119 501 V HN 1.553 nan 8.190 nan 0.000 0.484 502 G N 3.071 112.019 108.800 0.247 0.000 2.110 502 G HA2 0.558 4.519 3.960 0.000 0.000 0.218 502 G HA3 0.558 4.519 3.960 0.000 0.000 0.218 502 G C -1.113 173.876 174.900 0.147 0.000 2.460 502 G CA 0.179 45.443 45.100 0.273 0.000 0.838 502 G HN 0.901 nan 8.290 nan 0.000 0.534 508 P HA 0.055 nan 4.420 nan 0.000 0.218 508 P C 0.759 178.070 177.300 0.018 0.000 1.152 508 P CA 1.706 64.814 63.100 0.013 0.000 0.826 508 P CB 0.033 31.741 31.700 0.013 0.000 0.790 509 K N -0.780 119.638 120.400 0.029 0.000 3.239 509 K HA 0.095 4.416 4.320 0.000 0.000 0.270 509 K C 0.126 176.747 176.600 0.036 0.000 1.083 509 K CA 1.589 57.899 56.287 0.038 0.000 0.782 509 K CB -2.790 29.726 32.500 0.025 0.000 1.290 509 K HN 1.001 nan 8.250 nan 0.000 0.474 510 E N -1.184 119.039 120.200 0.039 0.000 2.410 510 E HA 0.917 5.268 4.350 0.000 0.000 0.269 510 E C 0.145 176.769 176.600 0.040 0.000 0.937 510 E CA -0.267 56.153 56.400 0.032 0.000 0.793 510 E CB 1.276 30.989 29.700 0.021 0.000 1.314 510 E HN 2.025 nan 8.360 nan 0.000 0.447 511 A N 0.701 123.540 122.820 0.032 0.000 2.444 511 A HA 0.510 4.830 4.320 0.000 0.000 0.287 511 A C 0.239 177.832 177.584 0.014 0.000 1.195 511 A CA 0.321 52.375 52.037 0.028 0.000 0.858 511 A CB -0.804 18.208 19.000 0.020 0.000 1.117 511 A HN 1.494 nan 8.150 nan 0.000 0.521 512 V N 3.895 123.816 119.914 0.012 0.000 2.513 512 V HA 0.554 4.674 4.120 0.000 0.000 0.299 512 V C 0.358 176.438 176.094 -0.023 0.000 1.035 512 V CA -0.307 61.993 62.300 0.000 0.000 0.889 512 V CB 1.738 33.564 31.823 0.005 0.000 0.988 512 V HN 0.826 nan 8.190 nan 0.000 0.440 513 T N 6.854 121.389 114.554 -0.033 0.000 2.901 513 T HA 0.492 4.842 4.350 0.000 0.000 0.301 513 T C -0.041 174.623 174.700 -0.061 0.000 1.012 513 T CA 0.480 62.521 62.100 -0.100 0.000 1.135 513 T CB 0.827 69.590 68.868 -0.174 0.000 0.936 513 T HN 1.238 nan 8.240 nan 0.000 0.539 514 V N -0.352 119.496 119.914 -0.111 0.000 3.156 514 V HA 1.024 5.144 4.120 0.000 0.000 0.310 514 V C -0.834 175.223 176.094 -0.061 0.000 1.234 514 V CA -1.603 60.673 62.300 -0.039 0.000 1.065 514 V CB 1.708 33.488 31.823 -0.073 0.000 1.088 514 V HN 0.982 nan 8.190 nan 0.000 0.451 515 A N 0.578 123.407 122.820 0.014 0.000 2.342 515 A HA 0.873 5.194 4.320 0.000 0.000 0.323 515 A C -0.861 176.703 177.584 -0.034 0.000 1.125 515 A CA -0.682 51.365 52.037 0.017 0.000 0.785 515 A CB 1.662 20.731 19.000 0.115 0.000 1.221 515 A HN 1.415 nan 8.150 nan 0.000 0.463 516 V N 3.437 123.305 119.914 -0.077 0.000 2.378 516 V HA 0.287 4.408 4.120 0.000 0.000 0.288 516 V C -0.151 175.891 176.094 -0.087 0.000 1.016 516 V CA -0.598 61.631 62.300 -0.119 0.000 0.840 516 V CB 1.322 32.986 31.823 -0.265 0.000 0.994 516 V HN 0.877 nan 8.190 nan 0.000 0.431 517 K N 7.015 127.396 120.400 -0.032 0.000 2.227 517 K HA 0.790 5.111 4.320 0.000 0.000 0.280 517 K C -0.333 176.290 176.600 0.038 0.000 1.041 517 K CA -0.247 56.041 56.287 0.000 0.000 0.905 517 K CB 1.361 33.870 32.500 0.015 0.000 1.068 517 K HN 0.815 nan 8.250 nan 0.000 0.470 518 M N 0.668 120.297 119.600 0.048 0.000 2.683 518 M HA 0.453 4.933 4.480 0.000 0.000 0.274 518 M C -1.432 174.916 176.300 0.081 0.000 1.272 518 M CA -1.128 54.244 55.300 0.120 0.000 0.833 518 M CB 1.085 33.794 32.600 0.181 0.000 1.708 518 M HN 0.287 nan 8.290 nan 0.000 0.463 519 L N 1.206 122.483 121.223 0.090 0.000 2.468 519 L HA 0.542 4.883 4.340 0.000 0.000 0.254 519 L C 0.082 176.982 176.870 0.051 0.000 1.171 519 L CA -0.693 54.179 54.840 0.054 0.000 0.809 519 L CB 0.882 42.965 42.059 0.041 0.000 1.155 519 L HN 0.732 nan 8.230 nan 0.000 0.473 520 K N -0.208 120.211 120.400 0.032 0.000 2.393 520 K HA 0.228 4.548 4.320 0.000 0.000 0.241 520 K C 0.184 176.798 176.600 0.023 0.000 1.055 520 K CA -0.946 55.357 56.287 0.028 0.000 0.951 520 K CB 0.824 33.334 32.500 0.018 0.000 1.285 520 K HN 0.394 nan 8.250 nan 0.000 0.500 521 D N 1.450 121.861 120.400 0.019 0.000 2.178 521 D HA -0.123 4.517 4.640 0.000 0.000 0.202 521 D C 0.669 176.975 176.300 0.010 0.000 0.974 521 D CA 1.474 55.483 54.000 0.015 0.000 0.841 521 D CB -0.073 40.735 40.800 0.013 0.000 0.953 521 D HN 0.547 nan 8.370 nan 0.000 0.478 522 D N 0.015 120.420 120.400 0.009 0.000 2.336 522 D HA 0.202 4.843 4.640 0.000 0.000 0.228 522 D C 0.337 176.640 176.300 0.004 0.000 1.120 522 D CA -0.260 53.743 54.000 0.005 0.000 0.839 522 D CB -0.304 40.499 40.800 0.005 0.000 0.932 522 D HN -0.011 nan 8.370 nan 0.000 0.509 523 A N 0.776 123.599 122.820 0.006 0.000 2.555 523 A HA 0.413 4.733 4.320 0.000 0.000 0.233 523 A C 0.967 178.551 177.584 0.000 0.000 1.060 523 A CA 0.330 52.369 52.037 0.004 0.000 0.759 523 A CB -0.066 18.939 19.000 0.008 0.000 0.995 523 A HN 0.422 nan 8.150 nan 0.000 0.506 524 T N -0.641 113.911 114.554 -0.003 0.000 2.937 524 T HA 0.481 4.831 4.350 0.000 0.000 0.283 524 T C 0.665 175.360 174.700 -0.007 0.000 1.012 524 T CA -0.155 61.942 62.100 -0.006 0.000 0.997 524 T CB 1.130 69.993 68.868 -0.008 0.000 1.136 524 T HN 0.618 nan 8.240 nan 0.000 0.551 525 E N -0.184 120.011 120.200 -0.009 0.000 2.204 525 E HA -0.072 4.278 4.350 0.000 0.000 0.194 525 E C 2.054 178.646 176.600 -0.014 0.000 0.989 525 E CA 0.709 57.103 56.400 -0.010 0.000 0.824 525 E CB 0.024 29.718 29.700 -0.010 0.000 0.756 525 E HN 0.530 nan 8.360 nan 0.000 0.477 526 K N 0.672 121.062 120.400 -0.016 0.000 2.025 526 K HA -0.143 4.177 4.320 0.000 0.000 0.207 526 K C 1.610 178.197 176.600 -0.022 0.000 1.049 526 K CA 1.267 57.541 56.287 -0.022 0.000 0.933 526 K CB 0.016 32.502 32.500 -0.024 0.000 0.714 526 K HN 0.071 nan 8.250 nan 0.000 0.438 527 D N 1.218 121.608 120.400 -0.016 0.000 2.104 527 D HA -0.191 4.449 4.640 0.000 0.000 0.194 527 D C 1.872 178.166 176.300 -0.010 0.000 0.994 527 D CA 0.839 54.831 54.000 -0.014 0.000 0.830 527 D CB -0.295 40.501 40.800 -0.007 0.000 0.959 527 D HN 0.046 nan 8.370 nan 0.000 0.452 528 L N 1.294 122.512 121.223 -0.008 0.000 1.989 528 L HA -0.194 4.147 4.340 0.000 0.000 0.211 528 L C 2.325 179.188 176.870 -0.011 0.000 1.071 528 L CA 2.333 57.169 54.840 -0.006 0.000 0.749 528 L CB -1.075 40.981 42.059 -0.006 0.000 0.890 528 L HN 0.081 nan 8.230 nan 0.000 0.431 529 S N -1.600 114.091 115.700 -0.016 0.000 2.399 529 S HA -0.185 4.285 4.470 0.000 0.000 0.231 529 S C 1.723 176.307 174.600 -0.027 0.000 1.022 529 S CA 1.154 59.342 58.200 -0.020 0.000 0.983 529 S CB -0.808 62.379 63.200 -0.023 0.000 0.803 529 S HN 0.539 nan 8.310 nan 0.000 0.480 530 D N 1.508 121.891 120.400 -0.029 0.000 2.097 530 D HA 0.004 4.644 4.640 0.000 0.000 0.197 530 D C 1.913 178.197 176.300 -0.027 0.000 0.984 530 D CA 0.916 54.895 54.000 -0.036 0.000 0.826 530 D CB -0.583 40.193 40.800 -0.039 0.000 0.973 530 D HN 0.356 nan 8.370 nan 0.000 0.460 531 L N 0.685 121.898 121.223 -0.017 0.000 2.046 531 L HA -0.134 4.207 4.340 0.000 0.000 0.208 531 L C 2.205 179.068 176.870 -0.012 0.000 1.077 531 L CA 1.290 56.126 54.840 -0.007 0.000 0.747 531 L CB -0.410 41.653 42.059 0.007 0.000 0.896 531 L HN -0.124 nan 8.230 nan 0.000 0.432 532 V N -1.387 118.518 119.914 -0.015 0.000 2.358 532 V HA -0.257 3.864 4.120 0.000 0.000 0.246 532 V C 2.723 178.796 176.094 -0.036 0.000 1.047 532 V CA 1.762 64.049 62.300 -0.022 0.000 1.035 532 V CB -0.584 31.228 31.823 -0.017 0.000 0.658 532 V HN 0.596 nan 8.190 nan 0.000 0.452 533 S N -0.621 115.059 115.700 -0.034 0.000 2.370 533 S HA -0.285 4.185 4.470 0.000 0.000 0.226 533 S C 2.099 176.672 174.600 -0.045 0.000 1.033 533 S CA 2.133 60.309 58.200 -0.041 0.000 1.011 533 S CB -0.260 62.915 63.200 -0.043 0.000 0.852 533 S HN 0.748 nan 8.310 nan 0.000 0.457 534 E N 0.239 120.422 120.200 -0.029 0.000 2.077 534 E HA -0.201 4.149 4.350 0.000 0.000 0.193 534 E C 2.158 178.726 176.600 -0.055 0.000 0.989 534 E CA 1.395 57.794 56.400 -0.002 0.000 0.800 534 E CB -0.301 29.415 29.700 0.027 0.000 0.746 534 E HN 0.675 nan 8.360 nan 0.000 0.452 535 M N 0.468 120.024 119.600 -0.075 0.000 2.117 535 M HA -0.184 4.296 4.480 0.000 0.000 0.262 535 M C 1.602 177.782 176.300 -0.200 0.000 1.065 535 M CA 1.811 57.029 55.300 -0.136 0.000 1.114 535 M CB -0.031 32.509 32.600 -0.101 0.000 1.361 535 M HN 0.069 nan 8.290 nan 0.000 0.408 536 E N -0.076 120.038 120.200 -0.143 0.000 2.208 536 E HA -0.156 4.194 4.350 0.000 0.000 0.193 536 E C 2.026 178.531 176.600 -0.158 0.000 0.988 536 E CA 1.044 57.358 56.400 -0.143 0.000 0.828 536 E CB -0.057 29.593 29.700 -0.083 0.000 0.763 536 E HN 0.517 nan 8.360 nan 0.000 0.478 537 M N -0.011 119.495 119.600 -0.157 0.000 2.156 537 M HA -0.037 4.444 4.480 0.000 0.000 0.264 537 M C 2.192 178.309 176.300 -0.306 0.000 1.067 537 M CA 1.409 56.595 55.300 -0.189 0.000 1.131 537 M CB -0.531 31.978 32.600 -0.152 0.000 1.368 537 M HN 0.182 nan 8.290 nan 0.000 0.416 538 M N -0.574 118.808 119.600 -0.364 0.000 2.446 538 M HA -0.201 4.279 4.480 0.000 0.000 0.263 538 M C 1.796 177.882 176.300 -0.357 0.000 1.066 538 M CA 1.282 56.327 55.300 -0.426 0.000 1.087 538 M CB -0.288 32.095 32.600 -0.362 0.000 1.406 538 M HN 0.182 nan 8.290 nan 0.000 0.459 539 K N 0.404 120.591 120.400 -0.355 0.000 2.137 539 K HA -0.032 4.289 4.320 0.000 0.000 0.202 539 K C 1.939 178.468 176.600 -0.118 0.000 1.052 539 K CA 1.279 57.375 56.287 -0.317 0.000 0.961 539 K CB -0.094 32.185 32.500 -0.368 0.000 0.741 539 K HN 0.420 nan 8.250 nan 0.000 0.452 540 M N -0.484 119.044 119.600 -0.119 0.000 2.388 540 M HA 0.063 4.544 4.480 0.000 0.000 0.265 540 M C 1.687 177.948 176.300 -0.066 0.000 1.088 540 M CA 1.382 56.644 55.300 -0.064 0.000 1.134 540 M CB -0.198 32.365 32.600 -0.061 0.000 1.384 540 M HN -0.067 nan 8.290 nan 0.000 0.447 541 I N 1.285 121.785 120.570 -0.117 0.000 2.142 541 I HA 0.029 4.199 4.170 0.000 0.000 0.240 541 I C 1.556 177.705 176.117 0.053 0.000 1.078 541 I CA 1.582 62.822 61.300 -0.101 0.000 1.343 541 I CB -0.780 37.094 38.000 -0.210 0.000 1.046 541 I HN 0.701 nan 8.210 nan 0.000 0.405 542 G N 0.536 109.378 108.800 0.070 0.000 2.447 542 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 542 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 542 G C -0.530 174.472 174.900 0.171 0.000 1.261 542 G CA -0.529 44.673 45.100 0.171 0.000 1.000 542 G HN 0.212 nan 8.290 nan 0.000 0.515 543 K N 0.528 121.017 120.400 0.149 0.000 2.248 543 K HA 0.532 4.852 4.320 0.000 0.000 0.281 543 K C -0.793 175.756 176.600 -0.086 0.000 1.054 543 K CA -0.631 55.687 56.287 0.051 0.000 0.903 543 K CB 0.453 32.974 32.500 0.035 0.000 1.077 543 K HN 0.768 nan 8.250 nan 0.000 0.474 544 H N 3.108 122.052 119.070 -0.210 0.000 3.038 544 H HA 0.161 4.718 4.556 0.001 0.000 0.362 544 H C -0.422 174.800 175.328 -0.177 0.000 1.167 544 H CA -0.481 55.352 56.048 -0.359 0.000 1.197 544 H CB 1.831 31.186 29.762 -0.677 0.000 1.840 544 H HN 0.493 nan 8.280 nan 0.000 0.540 545 K N 1.886 122.074 120.400 -0.353 0.000 2.288 545 K HA 0.036 4.356 4.320 0.000 0.000 0.201 545 K C 0.932 177.578 176.600 0.076 0.000 1.048 545 K CA 0.901 57.113 56.287 -0.124 0.000 0.956 545 K CB 0.106 32.477 32.500 -0.215 0.000 0.746 545 K HN 0.460 nan 8.250 nan 0.000 0.461 546 N N 0.421 119.345 118.700 0.374 0.000 2.313 546 N HA 0.171 4.911 4.740 0.000 0.000 0.207 546 N C -0.574 175.005 175.510 0.114 0.000 1.141 546 N CA -0.106 53.053 53.050 0.183 0.000 0.830 546 N CB 0.153 38.717 38.487 0.129 0.000 1.008 546 N HN 0.234 nan 8.380 nan 0.000 0.481 547 I N -3.572 117.091 120.570 0.156 0.000 2.769 547 I HA 0.465 4.636 4.170 0.000 0.000 0.298 547 I C -0.801 175.406 176.117 0.151 0.000 1.128 547 I CA -1.096 60.310 61.300 0.177 0.000 1.031 547 I CB 1.870 40.012 38.000 0.237 0.000 1.235 547 I HN -0.241 nan 8.210 nan 0.000 0.423 548 I N 4.378 125.055 120.570 0.179 0.000 2.517 548 I HA 0.085 4.255 4.170 0.000 0.000 0.285 548 I C -0.123 176.065 176.117 0.119 0.000 1.106 548 I CA 0.244 61.620 61.300 0.127 0.000 1.402 548 I CB 0.142 38.214 38.000 0.119 0.000 1.399 548 I HN 0.601 nan 8.210 nan 0.000 0.535 549 N N 5.859 124.602 118.700 0.072 0.000 2.529 549 N HA 0.252 4.993 4.740 0.000 0.000 0.278 549 N C -0.567 174.968 175.510 0.041 0.000 1.146 549 N CA -0.545 52.536 53.050 0.053 0.000 0.980 549 N CB 1.113 39.638 38.487 0.064 0.000 1.124 549 N HN 0.356 nan 8.380 nan 0.000 0.458 550 L N 2.721 123.943 121.223 -0.003 0.000 2.313 550 L HA 0.225 4.565 4.340 0.000 0.000 0.282 550 L C 0.410 177.371 176.870 0.151 0.000 1.092 550 L CA 0.361 55.174 54.840 -0.046 0.000 0.831 550 L CB 0.045 41.912 42.059 -0.319 0.000 1.159 550 L HN 0.603 nan 8.230 nan 0.000 0.442 551 L N 4.610 125.914 121.223 0.136 0.000 2.200 551 L HA 0.477 4.817 4.340 0.000 0.000 0.200 551 L C 1.129 178.143 176.870 0.240 0.000 1.072 551 L CA 0.537 55.478 54.840 0.168 0.000 0.787 551 L CB -0.515 41.542 42.059 -0.003 0.000 0.957 551 L HN 0.799 nan 8.230 nan 0.000 0.459 552 G N -1.006 107.881 108.800 0.146 0.000 2.600 552 G HA2 0.698 4.658 3.960 0.000 0.000 0.293 552 G HA3 0.698 4.658 3.960 0.000 0.000 0.293 552 G C -2.172 172.827 174.900 0.165 0.000 1.408 552 G CA 0.123 45.342 45.100 0.198 0.000 0.782 552 G HN 0.151 nan 8.290 nan 0.000 0.482 553 A N -1.327 121.637 122.820 0.240 0.000 2.540 553 A HA 0.573 4.893 4.320 0.000 0.000 0.297 553 A C -0.985 176.739 177.584 0.234 0.000 1.056 553 A CA -0.418 51.741 52.037 0.203 0.000 0.700 553 A CB 0.922 20.004 19.000 0.137 0.000 1.280 553 A HN 1.447 nan 8.150 nan 0.000 0.398 554 C N 2.873 122.306 119.300 0.223 0.000 2.206 554 C HA 0.567 5.027 4.460 0.000 0.000 0.324 554 C C 1.774 176.794 174.990 0.049 0.000 1.120 554 C CA 0.317 59.427 59.018 0.153 0.000 1.546 554 C CB -0.777 27.065 27.740 0.170 0.000 2.023 554 C HN 0.999 nan 8.230 nan 0.000 0.448 555 T N -0.157 114.424 114.554 0.046 0.000 3.071 555 T HA 0.076 4.427 4.350 0.000 0.000 0.239 555 T C 0.515 175.210 174.700 -0.008 0.000 0.997 555 T CA 0.149 62.257 62.100 0.014 0.000 1.134 555 T CB -0.169 68.719 68.868 0.034 0.000 0.928 555 T HN 0.663 nan 8.240 nan 0.000 0.453 556 Q N 2.471 122.274 119.800 0.006 0.000 2.300 556 Q HA 0.154 4.494 4.340 0.000 0.000 0.280 556 Q C -0.741 175.245 176.000 -0.024 0.000 1.033 556 Q CA 0.147 55.947 55.803 -0.004 0.000 0.903 556 Q CB 0.041 28.784 28.738 0.008 0.000 1.195 556 Q HN 0.400 nan 8.270 nan 0.000 0.386 557 D N 2.241 122.625 120.400 -0.027 0.000 3.301 557 D HA -0.177 4.464 4.640 0.000 0.000 0.220 557 D C 0.111 176.376 176.300 -0.059 0.000 1.173 557 D CA 1.532 55.511 54.000 -0.036 0.000 0.974 557 D CB -0.797 39.987 40.800 -0.027 0.000 0.853 557 D HN 0.919 nan 8.370 nan 0.000 0.396 558 G N 1.090 109.843 108.800 -0.077 0.000 2.359 558 G HA2 0.184 4.145 3.960 0.000 0.000 0.303 558 G HA3 0.184 4.145 3.960 0.000 0.000 0.303 558 G C -2.933 171.865 174.900 -0.169 0.000 1.293 558 G CA -0.807 44.220 45.100 -0.121 0.000 0.964 558 G HN 0.181 nan 8.290 nan 0.000 0.531 559 P HA 0.404 nan 4.420 nan 0.000 0.271 559 P C -0.090 176.981 177.300 -0.382 0.000 1.216 559 P CA -0.335 62.603 63.100 -0.270 0.000 0.771 559 P CB 1.276 32.820 31.700 -0.261 0.000 0.864 560 L N 4.852 125.984 121.223 -0.151 0.000 2.499 560 L HA 0.127 4.468 4.340 0.000 0.000 0.273 560 L C -0.918 176.023 176.870 0.119 0.000 1.195 560 L CA 0.421 55.232 54.840 -0.049 0.000 0.882 560 L CB -0.846 41.219 42.059 0.011 0.000 1.133 560 L HN 0.219 nan 8.230 nan 0.000 0.483 561 Y N 4.470 124.790 120.300 0.033 0.000 2.346 561 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 561 Y C -0.445 175.472 175.900 0.030 0.000 0.985 561 Y CA -1.301 56.820 58.100 0.035 0.000 1.112 561 Y CB 1.988 40.481 38.460 0.055 0.000 1.170 561 Y HN 0.262 nan 8.280 nan 0.000 0.447 562 V N 6.119 126.126 119.914 0.156 0.000 2.328 562 V HA 0.384 4.504 4.120 0.000 0.000 0.278 562 V C 0.069 176.182 176.094 0.032 0.000 1.021 562 V CA -0.671 61.672 62.300 0.072 0.000 0.838 562 V CB 0.947 32.791 31.823 0.035 0.000 0.999 562 V HN 0.532 nan 8.190 nan 0.000 0.447 563 I N 6.680 127.264 120.570 0.022 0.000 2.301 563 I HA 0.459 4.630 4.170 0.000 0.000 0.292 563 I C 0.104 176.211 176.117 -0.017 0.000 1.046 563 I CA -0.312 60.973 61.300 -0.025 0.000 1.282 563 I CB 1.147 39.093 38.000 -0.089 0.000 1.409 563 I HN 0.535 nan 8.210 nan 0.000 0.484 564 V N 2.651 122.561 119.914 -0.005 0.000 3.113 564 V HA 0.590 4.710 4.120 0.000 0.000 0.316 564 V C -0.142 175.971 176.094 0.031 0.000 1.125 564 V CA -0.969 61.342 62.300 0.018 0.000 1.026 564 V CB 1.764 33.608 31.823 0.035 0.000 1.080 564 V HN 0.806 nan 8.190 nan 0.000 0.444 565 E N 0.991 121.218 120.200 0.045 0.000 2.404 565 E HA 0.214 4.564 4.350 0.000 0.000 0.261 565 E C -1.255 175.407 176.600 0.104 0.000 1.074 565 E CA -0.451 55.987 56.400 0.062 0.000 0.917 565 E CB 0.652 30.379 29.700 0.045 0.000 0.965 565 E HN 0.778 nan 8.360 nan 0.000 0.433 566 Y N 1.100 121.384 120.300 -0.026 0.000 2.308 566 Y HA 0.429 4.979 4.550 0.000 0.000 0.329 566 Y C -0.797 175.084 175.900 -0.030 0.000 1.111 566 Y CA -0.965 57.117 58.100 -0.029 0.000 1.179 566 Y CB 1.272 39.714 38.460 -0.031 0.000 1.201 566 Y HN 0.633 nan 8.280 nan 0.000 0.483 567 A N 4.203 126.645 122.820 -0.630 0.000 2.293 567 A HA 0.424 4.744 4.320 0.000 0.000 0.312 567 A C 0.735 177.796 177.584 -0.872 0.000 1.309 567 A CA -0.033 51.665 52.037 -0.565 0.000 0.839 567 A CB 0.091 18.913 19.000 -0.297 0.000 1.155 567 A HN 0.948 nan 8.150 nan 0.000 0.501 568 S N 2.691 117.928 115.700 -0.772 0.000 2.382 568 S HA -0.141 4.329 4.470 0.000 0.000 0.228 568 S C 1.448 175.893 174.600 -0.258 0.000 1.027 568 S CA 1.128 59.018 58.200 -0.517 0.000 0.991 568 S CB -0.157 62.912 63.200 -0.219 0.000 0.823 568 S HN 0.612 nan 8.310 nan 0.000 0.469 569 K N 1.642 121.893 120.400 -0.250 0.000 2.228 569 K HA 0.302 4.622 4.320 0.000 0.000 0.202 569 K C 1.539 178.057 176.600 -0.137 0.000 1.051 569 K CA 0.845 57.019 56.287 -0.188 0.000 0.960 569 K CB -0.868 31.428 32.500 -0.340 0.000 0.743 569 K HN 0.608 nan 8.250 nan 0.000 0.458 570 G N 1.609 110.305 108.800 -0.173 0.000 2.416 570 G HA2 -0.222 3.739 3.960 0.000 0.000 0.203 570 G HA3 -0.222 3.739 3.960 0.000 0.000 0.203 570 G C -1.162 173.682 174.900 -0.094 0.000 1.227 570 G CA -0.402 44.639 45.100 -0.099 0.000 1.041 570 G HN 0.418 nan 8.290 nan 0.000 0.546 571 N N 0.083 118.763 118.700 -0.033 0.000 2.498 571 N HA 0.516 5.257 4.740 0.000 0.000 0.287 571 N C 1.323 176.852 175.510 0.033 0.000 1.097 571 N CA -0.242 52.794 53.050 -0.022 0.000 0.973 571 N CB 1.980 40.458 38.487 -0.014 0.000 1.153 571 N HN 0.837 nan 8.380 nan 0.000 0.472 572 L N 1.681 122.917 121.223 0.022 0.000 2.051 572 L HA -0.241 4.100 4.340 0.000 0.000 0.214 572 L C 2.500 179.442 176.870 0.120 0.000 1.076 572 L CA 1.836 56.731 54.840 0.091 0.000 0.758 572 L CB -0.693 41.387 42.059 0.035 0.000 0.890 572 L HN 0.837 nan 8.230 nan 0.000 0.433 573 R N -0.416 120.130 120.500 0.076 0.000 2.088 573 R HA -0.202 4.138 4.340 0.000 0.000 0.232 573 R C 2.206 178.547 176.300 0.068 0.000 1.136 573 R CA 2.162 58.307 56.100 0.074 0.000 0.926 573 R CB -0.413 29.934 30.300 0.079 0.000 0.837 573 R HN 0.542 nan 8.270 nan 0.000 0.429 574 E N -0.682 119.561 120.200 0.071 0.000 2.118 574 E HA -0.253 4.098 4.350 0.000 0.000 0.195 574 E C 1.815 178.465 176.600 0.083 0.000 0.992 574 E CA 1.441 57.879 56.400 0.064 0.000 0.804 574 E CB -0.307 29.427 29.700 0.057 0.000 0.741 574 E HN 0.394 nan 8.360 nan 0.000 0.458 575 Y N 1.642 121.929 120.300 -0.021 0.000 2.070 575 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 575 Y C 1.956 177.839 175.900 -0.028 0.000 1.148 575 Y CA 1.563 59.645 58.100 -0.028 0.000 1.125 575 Y CB -0.533 37.903 38.460 -0.040 0.000 0.975 575 Y HN -0.063 nan 8.280 nan 0.000 0.492 576 L N -0.059 121.067 121.223 -0.161 0.000 2.012 576 L HA -0.270 4.071 4.340 0.000 0.000 0.210 576 L C 2.601 179.363 176.870 -0.180 0.000 1.073 576 L CA 1.835 56.524 54.840 -0.252 0.000 0.748 576 L CB -0.604 41.386 42.059 -0.113 0.000 0.891 576 L HN 0.173 nan 8.230 nan 0.000 0.431 577 R N -0.279 120.168 120.500 -0.088 0.000 2.249 577 R HA -0.132 4.208 4.340 0.000 0.000 0.230 577 R C 2.263 178.521 176.300 -0.071 0.000 1.121 577 R CA 0.941 57.006 56.100 -0.059 0.000 0.997 577 R CB -0.358 29.934 30.300 -0.013 0.000 0.867 577 R HN 0.405 nan 8.270 nan 0.000 0.465 578 A N 2.162 124.922 122.820 -0.099 0.000 1.826 578 A HA -0.103 4.218 4.320 0.000 0.000 0.214 578 A C 1.141 178.658 177.584 -0.111 0.000 1.212 578 A CA 0.769 52.753 52.037 -0.088 0.000 0.605 578 A CB -0.204 18.748 19.000 -0.079 0.000 0.861 578 A HN 0.183 nan 8.150 nan 0.000 0.447 579 R N 1.503 121.892 120.500 -0.184 0.000 3.688 579 R HA 0.175 4.515 4.340 0.000 0.000 0.194 579 R C -0.451 175.772 176.300 -0.128 0.000 1.677 579 R CA -0.048 55.956 56.100 -0.159 0.000 1.351 579 R CB -0.890 29.285 30.300 -0.209 0.000 1.338 579 R HN 0.750 nan 8.270 nan 0.000 0.731 597 Q N -0.057 119.731 119.800 -0.020 0.000 2.364 597 Q HA 0.698 5.038 4.340 0.000 0.000 0.267 597 Q C 0.394 176.380 176.000 -0.023 0.000 0.999 597 Q CA 0.675 56.463 55.803 -0.026 0.000 0.886 597 Q CB 0.348 nan 28.738 nan 0.000 1.243 597 Q HN 1.136 nan 8.270 nan 0.000 0.415 598 M N 1.940 121.518 119.600 -0.037 0.000 2.478 598 M HA 0.599 5.079 4.480 0.000 0.000 0.327 598 M C 0.277 176.581 176.300 0.006 0.000 1.187 598 M CA -0.335 54.949 55.300 -0.028 0.000 1.022 598 M CB 2.214 34.767 32.600 -0.078 0.000 1.629 598 M HN 0.902 nan 8.290 nan 0.000 0.461 599 T N 0.099 114.670 114.554 0.029 0.000 2.936 599 T HA 0.338 4.689 4.350 0.000 0.000 0.282 599 T C 0.403 175.174 174.700 0.118 0.000 1.003 599 T CA -0.656 61.490 62.100 0.078 0.000 1.005 599 T CB 0.865 69.780 68.868 0.079 0.000 1.097 599 T HN 0.685 nan 8.240 nan 0.000 0.532 600 F N 1.240 121.211 119.950 0.034 0.000 2.206 600 F HA 0.120 4.647 4.527 0.000 0.000 0.298 600 F C 2.348 178.200 175.800 0.086 0.000 1.090 600 F CA 1.397 59.441 58.000 0.074 0.000 1.323 600 F CB -0.237 38.795 39.000 0.054 0.000 1.028 600 F HN 0.643 nan 8.300 nan 0.000 0.492 601 K N 0.895 121.389 120.400 0.156 0.000 2.152 601 K HA -0.203 4.118 4.320 0.000 0.000 0.206 601 K C 1.547 178.127 176.600 -0.033 0.000 1.048 601 K CA 2.192 58.516 56.287 0.060 0.000 0.933 601 K CB -0.621 31.934 32.500 0.092 0.000 0.721 601 K HN 0.263 nan 8.250 nan 0.000 0.447 602 D N 0.294 120.679 120.400 -0.025 0.000 2.097 602 D HA -0.127 4.514 4.640 0.000 0.000 0.197 602 D C 1.918 178.165 176.300 -0.088 0.000 0.984 602 D CA 1.260 55.243 54.000 -0.030 0.000 0.826 602 D CB -0.215 40.582 40.800 -0.004 0.000 0.973 602 D HN 0.217 nan 8.370 nan 0.000 0.460 603 L N 0.577 121.697 121.223 -0.171 0.000 2.079 603 L HA -0.148 4.193 4.340 0.000 0.000 0.210 603 L C 2.458 179.158 176.870 -0.283 0.000 1.081 603 L CA 0.698 55.358 54.840 -0.300 0.000 0.752 603 L CB -0.460 41.381 42.059 -0.365 0.000 0.896 603 L HN -0.032 nan 8.230 nan 0.000 0.433 604 V N -1.315 118.465 119.914 -0.222 0.000 2.453 604 V HA -0.215 3.905 4.120 0.000 0.000 0.247 604 V C 2.648 178.755 176.094 0.022 0.000 1.048 604 V CA 1.778 64.037 62.300 -0.067 0.000 1.049 604 V CB -0.047 31.710 31.823 -0.110 0.000 0.672 604 V HN 0.418 nan 8.190 nan 0.000 0.457 605 S N -0.787 114.915 115.700 0.003 0.000 2.355 605 S HA -0.251 4.219 4.470 0.000 0.000 0.222 605 S C 2.183 176.845 174.600 0.102 0.000 1.031 605 S CA 1.857 60.106 58.200 0.082 0.000 0.993 605 S CB -0.635 62.593 63.200 0.046 0.000 0.859 605 S HN 0.722 nan 8.310 nan 0.000 0.453 606 C N 1.255 120.563 119.300 0.014 0.000 2.413 606 C HA -0.079 4.381 4.460 0.000 0.000 0.276 606 C C 2.765 177.754 174.990 -0.001 0.000 1.236 606 C CA 1.966 60.977 59.018 -0.012 0.000 1.735 606 C CB -1.867 25.831 27.740 -0.069 0.000 2.031 606 C HN 0.665 nan 8.230 nan 0.000 0.474 607 T N -0.805 113.737 114.554 -0.021 0.000 2.821 607 T HA -0.130 4.221 4.350 0.000 0.000 0.267 607 T C 1.478 176.308 174.700 0.217 0.000 1.046 607 T CA 1.809 63.933 62.100 0.040 0.000 1.139 607 T CB -0.547 68.329 68.868 0.012 0.000 0.871 607 T HN 0.753 nan 8.240 nan 0.000 0.454 608 Y N 1.946 122.300 120.300 0.090 0.000 2.200 608 Y HA -0.121 4.429 4.550 0.001 0.000 0.290 608 Y C 2.476 178.433 175.900 0.095 0.000 1.137 608 Y CA 1.174 59.337 58.100 0.104 0.000 1.163 608 Y CB -0.436 38.063 38.460 0.064 0.000 0.988 608 Y HN 0.219 nan 8.280 nan 0.000 0.518 609 Q N -0.044 119.734 119.800 -0.037 0.000 2.061 609 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 609 Q C 2.334 178.280 176.000 -0.090 0.000 0.984 609 Q CA 2.156 57.895 55.803 -0.108 0.000 0.846 609 Q CB -0.381 28.355 28.738 -0.003 0.000 0.902 609 Q HN 0.505 nan 8.270 nan 0.000 0.421 610 L N 0.101 121.336 121.223 0.020 0.000 2.079 610 L HA -0.210 4.130 4.340 0.000 0.000 0.210 610 L C 2.473 179.393 176.870 0.082 0.000 1.081 610 L CA 0.935 55.835 54.840 0.099 0.000 0.752 610 L CB -0.596 41.589 42.059 0.210 0.000 0.896 610 L HN 0.234 nan 8.230 nan 0.000 0.433 611 A N -0.146 122.716 122.820 0.070 0.000 1.930 611 A HA -0.168 4.152 4.320 0.000 0.000 0.217 611 A C 2.414 179.836 177.584 -0.269 0.000 1.175 611 A CA 1.188 53.124 52.037 -0.168 0.000 0.627 611 A CB -0.376 18.617 19.000 -0.011 0.000 0.815 611 A HN 0.295 nan 8.150 nan 0.000 0.443 612 R N -0.910 119.415 120.500 -0.291 0.000 2.066 612 R HA -0.095 4.245 4.340 0.000 0.000 0.232 612 R C 2.454 178.612 176.300 -0.238 0.000 1.131 612 R CA 1.164 57.114 56.100 -0.250 0.000 0.955 612 R CB -0.666 29.472 30.300 -0.269 0.000 0.851 612 R HN 0.530 nan 8.270 nan 0.000 0.432 613 G N 1.041 109.688 108.800 -0.255 0.000 2.446 613 G HA2 -0.253 3.708 3.960 0.000 0.000 0.217 613 G HA3 -0.253 3.708 3.960 0.000 0.000 0.217 613 G C 1.377 176.079 174.900 -0.330 0.000 1.168 613 G CA 0.622 45.508 45.100 -0.357 0.000 0.771 613 G HN 0.089 nan 8.290 nan 0.000 0.551 614 M N 0.572 119.916 119.600 -0.427 0.000 2.296 614 M HA 0.031 4.512 4.480 0.000 0.000 0.265 614 M C 2.180 178.015 176.300 -0.775 0.000 1.064 614 M CA 0.827 55.679 55.300 -0.747 0.000 1.109 614 M CB -0.915 30.858 32.600 -1.379 0.000 1.396 614 M HN 0.481 nan 8.290 nan 0.000 0.430 615 E N -0.368 119.537 120.200 -0.492 0.000 2.047 615 E HA -0.241 4.110 4.350 0.000 0.000 0.191 615 E C 2.089 178.606 176.600 -0.139 0.000 0.987 615 E CA 1.184 57.454 56.400 -0.215 0.000 0.799 615 E CB -0.235 29.416 29.700 -0.082 0.000 0.752 615 E HN 0.511 nan 8.360 nan 0.000 0.449 616 Y N 0.716 120.865 120.300 -0.252 0.000 2.128 616 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 616 Y C 2.073 177.878 175.900 -0.158 0.000 1.154 616 Y CA 1.411 59.396 58.100 -0.192 0.000 1.149 616 Y CB -0.229 38.034 38.460 -0.328 0.000 0.976 616 Y HN 0.084 nan 8.280 nan 0.000 0.505 617 L N 0.689 121.787 121.223 -0.210 0.000 1.990 617 L HA -0.267 4.074 4.340 0.000 0.000 0.213 617 L C 2.752 179.527 176.870 -0.158 0.000 1.072 617 L CA 2.197 56.930 54.840 -0.178 0.000 0.755 617 L CB -1.602 40.438 42.059 -0.032 0.000 0.889 617 L HN 0.401 nan 8.230 nan 0.000 0.432 618 A N -2.096 120.631 122.820 -0.155 0.000 1.978 618 A HA -0.237 4.084 4.320 0.000 0.000 0.220 618 A C 2.589 180.016 177.584 -0.262 0.000 1.170 618 A CA 1.939 53.852 52.037 -0.207 0.000 0.636 618 A CB -0.813 18.060 19.000 -0.212 0.000 0.810 618 A HN 0.447 nan 8.150 nan 0.000 0.448 619 S N -1.262 114.299 115.700 -0.232 0.000 2.402 619 S HA -0.169 4.301 4.470 0.000 0.000 0.229 619 S C 1.990 176.466 174.600 -0.205 0.000 1.021 619 S CA 1.569 59.650 58.200 -0.200 0.000 0.974 619 S CB -0.245 62.843 63.200 -0.185 0.000 0.800 619 S HN 0.544 nan 8.310 nan 0.000 0.484 620 Q N 0.858 120.479 119.800 -0.298 0.000 2.482 620 Q HA 0.176 4.516 4.340 0.000 0.000 0.209 620 Q C -0.126 175.825 176.000 -0.082 0.000 0.961 620 Q CA 0.379 56.038 55.803 -0.240 0.000 0.945 620 Q CB -0.037 28.480 28.738 -0.369 0.000 1.012 620 Q HN 0.234 nan 8.270 nan 0.000 0.515 621 K N -1.388 119.011 120.400 -0.002 0.000 3.117 621 K HA -0.185 4.135 4.320 0.000 0.000 0.269 621 K C -0.930 175.775 176.600 0.175 0.000 1.098 621 K CA 0.815 57.194 56.287 0.153 0.000 0.785 621 K CB -2.880 29.679 32.500 0.098 0.000 1.242 621 K HN 0.383 nan 8.250 nan 0.000 0.491 622 C N 0.986 120.395 119.300 0.181 0.000 2.379 622 C HA 0.780 5.241 4.460 0.000 0.000 0.323 622 C C 0.526 175.653 174.990 0.228 0.000 1.262 622 C CA -1.171 57.933 59.018 0.143 0.000 1.581 622 C CB 0.265 28.042 27.740 0.061 0.000 2.221 622 C HN 0.393 nan 8.230 nan 0.000 0.497 623 I N 4.626 125.293 120.570 0.161 0.000 2.339 623 I HA 0.355 4.525 4.170 0.000 0.000 0.290 623 I C 1.100 177.299 176.117 0.137 0.000 0.994 623 I CA -0.355 61.061 61.300 0.193 0.000 1.191 623 I CB 0.955 39.038 38.000 0.138 0.000 1.343 623 I HN 0.812 nan 8.210 nan 0.000 0.458 624 H N 7.016 126.160 119.070 0.123 0.000 2.333 624 H HA -0.008 4.548 4.556 0.001 0.000 0.302 624 H C 0.916 176.198 175.328 -0.076 0.000 1.075 624 H CA 2.072 58.158 56.048 0.064 0.000 1.348 624 H CB 0.382 30.196 29.762 0.087 0.000 1.393 624 H HN 0.818 nan 8.280 nan 0.000 0.509 625 R N -0.637 119.901 120.500 0.065 0.000 3.977 625 R HA -0.193 4.148 4.340 0.000 0.000 0.428 625 R C -0.421 175.921 176.300 0.068 0.000 1.079 625 R CA 1.210 57.188 56.100 -0.203 0.000 1.269 625 R CB -1.451 28.506 30.300 -0.572 0.000 1.856 625 R HN 0.333 nan 8.270 nan 0.000 0.551 626 D N -0.084 120.500 120.400 0.307 0.000 3.007 626 D HA 0.135 4.776 4.640 0.000 0.000 0.363 626 D C -1.138 175.234 176.300 0.120 0.000 1.474 626 D CA -0.443 53.659 54.000 0.169 0.000 0.767 626 D CB 0.385 41.199 40.800 0.023 0.000 1.227 626 D HN 0.042 nan 8.370 nan 0.000 0.471 627 L N 1.604 122.866 121.223 0.065 0.000 2.418 627 L HA 0.676 5.016 4.340 0.000 0.000 0.274 627 L C -0.362 176.487 176.870 -0.036 0.000 1.135 627 L CA 0.336 55.104 54.840 -0.120 0.000 0.870 627 L CB 0.387 42.469 42.059 0.037 0.000 1.154 627 L HN 0.225 nan 8.230 nan 0.000 0.462 628 A N 3.845 126.591 122.820 -0.124 0.000 2.586 628 A HA 0.720 5.040 4.320 0.000 0.000 0.290 628 A C 0.417 177.984 177.584 -0.027 0.000 1.086 628 A CA -0.114 51.851 52.037 -0.119 0.000 0.665 628 A CB 0.283 18.893 19.000 -0.650 0.000 1.279 628 A HN 0.934 nan 8.150 nan 0.000 0.423 629 A N 0.471 123.343 122.820 0.088 0.000 1.902 629 A HA -0.108 4.212 4.320 0.000 0.000 0.217 629 A C 1.966 179.551 177.584 0.002 0.000 1.181 629 A CA 1.984 54.058 52.037 0.061 0.000 0.623 629 A CB -0.667 18.408 19.000 0.125 0.000 0.818 629 A HN 1.109 nan 8.150 nan 0.000 0.443 630 R N -0.035 120.450 120.500 -0.026 0.000 2.200 630 R HA -0.074 4.266 4.340 0.000 0.000 0.234 630 R C 0.634 176.888 176.300 -0.078 0.000 1.127 630 R CA 1.796 57.866 56.100 -0.050 0.000 0.989 630 R CB -0.735 29.518 30.300 -0.080 0.000 0.869 630 R HN 0.624 nan 8.270 nan 0.000 0.459 631 N N 0.454 119.090 118.700 -0.107 0.000 2.276 631 N HA 0.123 4.863 4.740 0.000 0.000 0.212 631 N C -1.222 174.222 175.510 -0.110 0.000 1.127 631 N CA -0.374 52.608 53.050 -0.113 0.000 0.834 631 N CB 1.219 39.631 38.487 -0.125 0.000 1.014 631 N HN -0.066 nan 8.380 nan 0.000 0.491 632 V N 1.966 121.831 119.914 -0.082 0.000 2.444 632 V HA 0.383 4.503 4.120 0.000 0.000 0.294 632 V C -0.185 175.866 176.094 -0.071 0.000 1.022 632 V CA -0.698 61.557 62.300 -0.075 0.000 0.850 632 V CB 1.946 33.735 31.823 -0.057 0.000 0.992 632 V HN 0.122 nan 8.190 nan 0.000 0.426 633 L N 4.510 125.684 121.223 -0.081 0.000 2.344 633 L HA 0.736 5.076 4.340 0.000 0.000 0.272 633 L C -0.421 176.363 176.870 -0.144 0.000 1.035 633 L CA -0.921 53.854 54.840 -0.108 0.000 0.807 633 L CB 2.087 44.084 42.059 -0.103 0.000 1.237 633 L HN 0.463 nan 8.230 nan 0.000 0.442 634 V N 1.452 121.236 119.914 -0.216 0.000 2.483 634 V HA 0.433 4.554 4.120 0.000 0.000 0.297 634 V C 0.275 176.197 176.094 -0.287 0.000 1.027 634 V CA -0.214 61.916 62.300 -0.283 0.000 0.855 634 V CB 1.878 33.408 31.823 -0.487 0.000 0.995 634 V HN 0.954 nan 8.190 nan 0.000 0.424 635 T N 3.044 117.463 114.554 -0.224 0.000 2.793 635 T HA 0.443 4.794 4.350 0.000 0.000 0.299 635 T C 0.255 174.844 174.700 -0.186 0.000 1.038 635 T CA -0.207 61.767 62.100 -0.210 0.000 0.948 635 T CB 0.665 69.447 68.868 -0.144 0.000 1.231 635 T HN 0.776 nan 8.240 nan 0.000 0.538 636 E N 1.275 121.392 120.200 -0.137 0.000 2.383 636 E HA 0.149 4.499 4.350 0.000 0.000 0.264 636 E C 1.054 177.611 176.600 -0.072 0.000 1.050 636 E CA 0.794 57.141 56.400 -0.090 0.000 0.896 636 E CB -0.002 29.668 29.700 -0.050 0.000 0.982 636 E HN 0.901 nan 8.360 nan 0.000 0.424 637 N N 3.938 122.606 118.700 -0.053 0.000 2.984 637 N HA -0.330 4.411 4.740 0.000 0.000 0.227 637 N C -1.089 174.393 175.510 -0.046 0.000 0.903 637 N CA 1.030 54.058 53.050 -0.036 0.000 0.995 637 N CB -1.797 36.674 38.487 -0.027 0.000 1.065 637 N HN 0.777 nan 8.380 nan 0.000 0.585 638 N N -0.729 117.919 118.700 -0.086 0.000 2.726 638 N HA -0.137 4.604 4.740 0.000 0.000 0.253 638 N C -0.836 174.623 175.510 -0.085 0.000 1.059 638 N CA 1.037 54.021 53.050 -0.110 0.000 0.701 638 N CB -1.236 37.219 38.487 -0.054 0.000 0.899 638 N HN 0.298 nan 8.380 nan 0.000 0.548 639 V N 1.716 121.575 119.914 -0.092 0.000 2.439 639 V HA 0.350 4.470 4.120 0.000 0.000 0.282 639 V C 0.820 176.867 176.094 -0.078 0.000 1.039 639 V CA -0.465 61.797 62.300 -0.063 0.000 0.913 639 V CB 1.699 33.491 31.823 -0.052 0.000 0.983 639 V HN 0.180 nan 8.190 nan 0.000 0.460 640 M N 4.910 124.479 119.600 -0.051 0.000 2.146 640 M HA 0.432 4.912 4.480 0.000 0.000 0.352 640 M C -0.309 175.973 176.300 -0.029 0.000 1.343 640 M CA 0.047 55.317 55.300 -0.051 0.000 1.115 640 M CB 0.113 32.696 32.600 -0.029 0.000 1.657 640 M HN 0.532 nan 8.290 nan 0.000 0.471 641 K N 3.699 124.075 120.400 -0.039 0.000 2.463 641 K HA 0.596 4.916 4.320 0.000 0.000 0.255 641 K C -0.813 175.780 176.600 -0.012 0.000 0.942 641 K CA -0.472 55.811 56.287 -0.007 0.000 0.814 641 K CB 2.232 34.728 32.500 -0.007 0.000 1.122 641 K HN 0.596 nan 8.250 nan 0.000 0.425 642 I N 3.064 123.642 120.570 0.013 0.000 2.471 642 I HA 0.191 4.362 4.170 0.000 0.000 0.286 642 I C 0.367 176.460 176.117 -0.040 0.000 1.079 642 I CA 0.124 61.403 61.300 -0.036 0.000 1.398 642 I CB 0.982 38.969 38.000 -0.021 0.000 1.403 642 I HN 0.690 nan 8.210 nan 0.000 0.530 643 A N 4.263 126.982 122.820 -0.168 0.000 2.464 643 A HA 0.657 4.977 4.320 0.000 0.000 0.268 643 A C -0.844 176.464 177.584 -0.460 0.000 1.244 643 A CA -0.568 51.325 52.037 -0.239 0.000 0.871 643 A CB 0.733 19.682 19.000 -0.085 0.000 1.400 643 A HN 0.730 nan 8.150 nan 0.000 0.455 644 D N -1.149 119.043 120.400 -0.348 0.000 3.357 644 D HA -0.143 4.497 4.640 0.000 0.000 0.238 644 D C -0.591 175.390 176.300 -0.532 0.000 1.126 644 D CA 1.020 54.842 54.000 -0.296 0.000 0.984 644 D CB -1.516 39.177 40.800 -0.179 0.000 0.925 644 D HN 0.424 nan 8.370 nan 0.000 0.414 645 F N -0.243 119.608 119.950 -0.165 0.000 2.660 645 F HA 0.316 4.844 4.527 0.000 0.000 0.297 645 F C 2.280 177.949 175.800 -0.219 0.000 1.132 645 F CA -0.018 57.820 58.000 -0.270 0.000 1.372 645 F CB 0.490 39.381 39.000 -0.181 0.000 1.003 645 F HN 0.358 nan 8.300 nan 0.000 0.524 646 G N 0.136 108.890 108.800 -0.078 0.000 2.448 646 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 646 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 646 G C 1.423 176.260 174.900 -0.106 0.000 1.127 646 G CA 0.608 45.665 45.100 -0.071 0.000 0.766 646 G HN 0.427 nan 8.290 nan 0.000 0.552 647 L N 0.245 121.370 121.223 -0.164 0.000 2.693 647 L HA 0.403 4.743 4.340 0.000 0.000 0.235 647 L C 1.670 178.417 176.870 -0.205 0.000 1.127 647 L CA -0.425 54.307 54.840 -0.181 0.000 0.914 647 L CB 0.202 42.150 42.059 -0.185 0.000 1.193 647 L HN 0.186 nan 8.230 nan 0.000 0.502 648 A N 0.991 123.699 122.820 -0.187 0.000 2.406 648 A HA 0.467 4.787 4.320 0.000 0.000 0.243 648 A C 0.177 177.707 177.584 -0.091 0.000 1.082 648 A CA 0.251 52.212 52.037 -0.126 0.000 0.786 648 A CB 0.307 19.309 19.000 0.004 0.000 1.029 648 A HN 0.316 nan 8.150 nan 0.000 0.495 649 R N -0.258 120.208 120.500 -0.056 0.000 2.808 649 R HA 0.373 4.713 4.340 0.000 0.000 0.272 649 R C -1.674 174.665 176.300 0.065 0.000 0.995 649 R CA -0.883 55.210 56.100 -0.012 0.000 0.917 649 R CB 1.678 31.946 30.300 -0.053 0.000 1.217 649 R HN 0.774 nan 8.270 nan 0.000 0.471 650 D N 1.946 122.414 120.400 0.113 0.000 2.359 650 D HA 0.157 4.797 4.640 0.000 0.000 0.230 650 D C 0.352 176.730 176.300 0.129 0.000 1.118 650 D CA -0.306 53.751 54.000 0.095 0.000 0.844 650 D CB 0.823 41.659 40.800 0.061 0.000 1.059 650 D HN 0.348 nan 8.370 nan 0.000 0.493 651 I N 3.591 124.220 120.570 0.099 0.000 3.904 651 I HA 0.057 4.228 4.170 0.000 0.000 0.333 651 I C 1.386 177.529 176.117 0.043 0.000 1.361 651 I CA -0.054 61.290 61.300 0.074 0.000 1.116 651 I CB -1.145 36.894 38.000 0.065 0.000 1.028 651 I HN 0.367 nan 8.210 nan 0.000 0.398 652 N N 2.099 120.819 118.700 0.034 0.000 2.037 652 N HA -0.229 4.511 4.740 0.000 0.000 0.196 652 N C 1.240 176.750 175.510 0.001 0.000 1.034 652 N CA 2.199 55.261 53.050 0.020 0.000 0.861 652 N CB 0.011 38.504 38.487 0.009 0.000 1.039 652 N HN 0.447 nan 8.380 nan 0.000 0.427 653 N N -1.756 116.929 118.700 -0.025 0.000 2.382 653 N HA 0.227 4.968 4.740 0.000 0.000 0.200 653 N C -0.869 174.593 175.510 -0.081 0.000 1.122 653 N CA 0.020 53.045 53.050 -0.041 0.000 0.870 653 N CB 1.385 39.849 38.487 -0.039 0.000 1.176 653 N HN 0.005 nan 8.380 nan 0.000 0.474 654 I N 1.405 121.891 120.570 -0.140 0.000 2.509 654 I HA 0.166 4.337 4.170 0.000 0.000 0.293 654 I C -0.294 175.639 176.117 -0.306 0.000 1.020 654 I CA -0.498 60.639 61.300 -0.273 0.000 1.088 654 I CB 1.844 39.572 38.000 -0.454 0.000 1.267 654 I HN 0.101 nan 8.210 nan 0.000 0.430 655 D N 4.166 124.438 120.400 -0.213 0.000 2.407 655 D HA -0.026 4.614 4.640 0.000 0.000 0.208 655 D C 0.157 176.543 176.300 0.143 0.000 1.083 655 D CA -0.096 53.893 54.000 -0.019 0.000 0.844 655 D CB -0.028 40.803 40.800 0.052 0.000 0.967 655 D HN 0.492 nan 8.370 nan 0.000 0.506 656 Y N -0.791 119.557 120.300 0.080 0.000 3.790 656 Y HA -0.282 4.269 4.550 0.000 0.000 0.226 656 Y C -0.380 175.573 175.900 0.089 0.000 1.257 656 Y CA -0.309 57.831 58.100 0.068 0.000 1.765 656 Y CB -3.002 35.480 38.460 0.036 0.000 1.552 656 Y HN 0.168 nan 8.280 nan 0.000 0.650 657 Y N 2.979 123.340 120.300 0.101 0.000 2.677 657 Y HA 0.198 4.748 4.550 -0.000 0.000 0.335 657 Y C 1.012 176.956 175.900 0.072 0.000 1.162 657 Y CA -0.053 58.092 58.100 0.075 0.000 1.483 657 Y CB 0.275 38.758 38.460 0.038 0.000 1.209 657 Y HN 0.238 nan 8.280 nan 0.000 0.528 658 K N 3.469 123.576 120.400 -0.488 0.000 3.391 658 K HA -0.261 4.059 4.320 0.000 0.000 0.307 658 K C 0.470 176.989 176.600 -0.134 0.000 1.304 658 K CA 1.440 57.489 56.287 -0.396 0.000 0.904 658 K CB -1.382 30.800 32.500 -0.531 0.000 1.293 658 K HN 0.849 nan 8.250 nan 0.000 0.470 659 K N -0.204 120.180 120.400 -0.027 0.000 2.387 659 K HA 0.048 4.368 4.320 0.000 0.000 0.197 659 K C 0.206 176.810 176.600 0.006 0.000 1.127 659 K CA 0.767 57.072 56.287 0.032 0.000 0.950 659 K CB 0.572 33.158 32.500 0.145 0.000 1.017 659 K HN 0.271 nan 8.250 nan 0.000 0.519 660 T N 1.385 115.945 114.554 0.011 0.000 2.775 660 T HA 0.039 4.389 4.350 0.000 0.000 0.287 660 T C 1.010 175.694 174.700 -0.026 0.000 0.909 660 T CA -0.348 61.732 62.100 -0.033 0.000 1.081 660 T CB 0.915 69.782 68.868 -0.002 0.000 0.891 660 T HN 0.154 nan 8.240 nan 0.000 0.544 661 T N 0.138 114.667 114.554 -0.043 0.000 3.081 661 T HA 0.041 4.391 4.350 0.000 0.000 0.255 661 T C 0.868 175.546 174.700 -0.036 0.000 1.113 661 T CA -0.174 61.903 62.100 -0.038 0.000 1.082 661 T CB -0.781 68.062 68.868 -0.041 0.000 0.939 661 T HN 0.754 nan 8.240 nan 0.000 0.506 662 N N 1.030 119.707 118.700 -0.038 0.000 2.710 662 N HA -0.155 4.585 4.740 0.000 0.000 0.249 662 N C 0.892 176.386 175.510 -0.026 0.000 1.059 662 N CA 0.246 53.279 53.050 -0.029 0.000 0.720 662 N CB -1.229 37.272 38.487 0.023 0.000 0.983 662 N HN 0.627 nan 8.380 nan 0.000 0.544 663 G N -0.371 108.408 108.800 -0.034 0.000 2.744 663 G HA2 -0.155 3.805 3.960 0.000 0.000 0.211 663 G HA3 -0.155 3.805 3.960 0.000 0.000 0.211 663 G C 1.194 176.085 174.900 -0.016 0.000 1.143 663 G CA 0.117 45.204 45.100 -0.022 0.000 0.788 663 G HN 0.382 nan 8.290 nan 0.000 0.534 664 R N -0.469 120.013 120.500 -0.030 0.000 2.468 664 R HA 0.311 4.651 4.340 0.000 0.000 0.280 664 R C -0.162 176.120 176.300 -0.030 0.000 0.963 664 R CA -0.202 55.878 56.100 -0.032 0.000 1.083 664 R CB 0.294 30.564 30.300 -0.051 0.000 1.200 664 R HN 0.260 nan 8.270 nan 0.000 0.541 665 L N 2.821 124.038 121.223 -0.011 0.000 2.325 665 L HA 0.413 4.754 4.340 0.000 0.000 0.279 665 L C -1.972 174.926 176.870 0.047 0.000 1.054 665 L CA -2.280 52.566 54.840 0.009 0.000 0.804 665 L CB 0.942 43.025 42.059 0.041 0.000 1.200 665 L HN -0.218 nan 8.230 nan 0.000 0.436 666 P HA -0.027 nan 4.420 nan 0.000 0.266 666 P C 0.894 178.337 177.300 0.239 0.000 1.215 666 P CA -0.203 62.972 63.100 0.126 0.000 0.763 666 P CB 1.278 32.992 31.700 0.022 0.000 0.806 667 V N 2.887 122.896 119.914 0.158 0.000 2.392 667 V HA -0.249 3.872 4.120 0.000 0.000 0.249 667 V C 1.811 177.930 176.094 0.041 0.000 1.059 667 V CA 1.460 63.789 62.300 0.050 0.000 1.051 667 V CB -1.252 30.513 31.823 -0.095 0.000 0.658 667 V HN 0.384 nan 8.190 nan 0.000 0.455 668 K N -1.028 119.461 120.400 0.147 0.000 2.515 668 K HA -0.040 4.280 4.320 0.000 0.000 0.196 668 K C 1.524 178.112 176.600 -0.019 0.000 1.038 668 K CA 1.418 57.675 56.287 -0.051 0.000 0.967 668 K CB -0.168 32.193 32.500 -0.231 0.000 0.780 668 K HN 0.726 nan 8.250 nan 0.000 0.483 669 W N -0.012 121.374 121.300 0.144 0.000 2.870 669 W HA 0.262 4.922 4.660 0.000 0.000 0.358 669 W C 0.111 176.774 176.519 0.240 0.000 1.043 669 W CA -0.539 56.954 57.345 0.247 0.000 1.692 669 W CB 0.348 29.931 29.460 0.205 0.000 1.100 669 W HN -0.041 nan 8.180 nan 0.000 0.557 670 M N 0.769 120.514 119.600 0.242 0.000 2.249 670 M HA 0.396 4.876 4.480 0.000 0.000 0.351 670 M C 0.555 176.537 176.300 -0.531 0.000 1.180 670 M CA -0.094 55.192 55.300 -0.023 0.000 1.127 670 M CB 1.258 33.820 32.600 -0.064 0.000 1.546 670 M HN -0.250 nan 8.290 nan 0.000 0.461 671 A N 4.147 126.537 122.820 -0.716 0.000 2.322 671 A HA 0.413 4.733 4.320 0.000 0.000 0.269 671 A C -1.978 175.100 177.584 -0.843 0.000 1.094 671 A CA -1.455 49.816 52.037 -1.277 0.000 0.807 671 A CB -0.134 18.468 19.000 -0.662 0.000 1.047 671 A HN 0.604 nan 8.150 nan 0.000 0.487 672 P HA -0.189 nan 4.420 nan 0.000 0.216 672 P C 0.658 177.836 177.300 -0.203 0.000 1.153 672 P CA 1.798 64.670 63.100 -0.380 0.000 0.858 672 P CB 0.146 31.784 31.700 -0.103 0.000 0.789 673 E N -0.386 119.715 120.200 -0.165 0.000 2.204 673 E HA -0.071 4.279 4.350 0.000 0.000 0.194 673 E C 1.988 178.518 176.600 -0.117 0.000 0.989 673 E CA 1.240 57.600 56.400 -0.068 0.000 0.824 673 E CB -1.254 28.416 29.700 -0.051 0.000 0.756 673 E HN 0.200 nan 8.360 nan 0.000 0.477 674 A N 0.814 123.504 122.820 -0.217 0.000 1.897 674 A HA -0.004 4.317 4.320 0.000 0.000 0.215 674 A C 2.157 179.636 177.584 -0.174 0.000 1.181 674 A CA 0.823 52.777 52.037 -0.139 0.000 0.620 674 A CB -0.532 18.395 19.000 -0.122 0.000 0.821 674 A HN 0.221 nan 8.150 nan 0.000 0.443 675 L N -2.135 118.857 121.223 -0.385 0.000 2.156 675 L HA -0.056 4.285 4.340 0.000 0.000 0.208 675 L C 1.850 178.397 176.870 -0.539 0.000 1.095 675 L CA 1.093 55.593 54.840 -0.566 0.000 0.770 675 L CB -0.175 41.265 42.059 -1.032 0.000 0.914 675 L HN 0.476 nan 8.230 nan 0.000 0.439 676 F N -2.312 117.613 119.950 -0.043 0.000 2.711 676 F HA 0.101 4.628 4.527 0.000 0.000 0.296 676 F C 1.590 177.360 175.800 -0.049 0.000 1.096 676 F CA -0.306 57.667 58.000 -0.046 0.000 1.280 676 F CB -0.002 38.973 39.000 -0.041 0.000 1.060 676 F HN -0.072 nan 8.300 nan 0.000 0.608 677 D N 0.717 121.181 120.400 0.107 0.000 2.363 677 D HA 0.119 4.760 4.640 0.000 0.000 0.214 677 D C 0.208 176.493 176.300 -0.025 0.000 1.093 677 D CA 0.083 54.111 54.000 0.046 0.000 0.837 677 D CB 0.122 40.956 40.800 0.058 0.000 0.948 677 D HN 0.139 nan 8.370 nan 0.000 0.507 678 R N -0.038 120.446 120.500 -0.028 0.000 3.422 678 R HA -0.158 4.183 4.340 0.000 0.000 0.267 678 R C -0.342 175.929 176.300 -0.049 0.000 1.074 678 R CA 0.336 56.406 56.100 -0.050 0.000 0.718 678 R CB -2.227 28.021 30.300 -0.087 0.000 1.157 678 R HN 0.203 nan 8.270 nan 0.000 0.440 679 V N -4.353 115.566 119.914 0.008 0.000 3.159 679 V HA 0.829 4.949 4.120 0.000 0.000 0.308 679 V C -0.955 175.212 176.094 0.122 0.000 1.190 679 V CA -1.162 61.181 62.300 0.072 0.000 1.037 679 V CB 2.630 34.508 31.823 0.091 0.000 1.060 679 V HN 0.169 nan 8.190 nan 0.000 0.437 680 Y N 1.096 121.423 120.300 0.045 0.000 2.390 680 Y HA 0.670 5.220 4.550 0.000 0.000 0.324 680 Y C -0.125 175.794 175.900 0.031 0.000 1.151 680 Y CA 0.502 58.621 58.100 0.032 0.000 1.053 680 Y CB 2.038 40.507 38.460 0.016 0.000 1.277 680 Y HN 1.287 nan 8.280 nan 0.000 0.432 681 T N -0.429 114.103 114.554 -0.036 0.000 2.693 681 T HA 0.301 4.651 4.350 0.000 0.000 0.278 681 T C 0.516 175.224 174.700 0.013 0.000 0.994 681 T CA -0.567 61.532 62.100 -0.002 0.000 1.033 681 T CB 1.221 70.093 68.868 0.007 0.000 1.342 681 T HN 0.689 nan 8.240 nan 0.000 0.538 682 H N 0.130 119.301 119.070 0.168 0.000 2.423 682 H HA -0.000 4.556 4.556 0.001 0.000 0.297 682 H C 2.172 177.549 175.328 0.082 0.000 1.075 682 H CA 1.471 57.643 56.048 0.205 0.000 1.342 682 H CB 0.029 29.903 29.762 0.186 0.000 1.395 682 H HN 0.484 nan 8.280 nan 0.000 0.530 683 Q N 0.427 120.294 119.800 0.112 0.000 2.224 683 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 683 Q C 2.343 178.358 176.000 0.024 0.000 0.970 683 Q CA 0.621 56.439 55.803 0.025 0.000 0.865 683 Q CB -0.109 28.651 28.738 0.037 0.000 0.922 683 Q HN 0.351 nan 8.270 nan 0.000 0.445 684 S N 1.271 116.918 115.700 -0.088 0.000 2.383 684 S HA -0.101 4.370 4.470 0.000 0.000 0.227 684 S C 1.348 175.955 174.600 0.010 0.000 1.026 684 S CA 0.976 59.018 58.200 -0.264 0.000 0.981 684 S CB -0.051 62.523 63.200 -1.042 0.000 0.818 684 S HN 0.308 nan 8.310 nan 0.000 0.472 685 D N 1.274 121.795 120.400 0.203 0.000 2.178 685 D HA -0.064 4.576 4.640 0.000 0.000 0.202 685 D C 2.190 178.783 176.300 0.487 0.000 0.974 685 D CA 0.993 55.290 54.000 0.496 0.000 0.841 685 D CB -0.366 40.844 40.800 0.684 0.000 0.953 685 D HN 0.393 nan 8.370 nan 0.000 0.478 686 V N -0.959 119.048 119.914 0.155 0.000 2.515 686 V HA -0.126 3.994 4.120 0.000 0.000 0.250 686 V C 2.137 178.397 176.094 0.277 0.000 1.058 686 V CA 1.098 63.373 62.300 -0.043 0.000 1.064 686 V CB -0.808 30.765 31.823 -0.417 0.000 0.675 686 V HN 0.267 nan 8.190 nan 0.000 0.461 687 W N 1.769 123.167 121.300 0.163 0.000 2.354 687 W HA -0.171 4.490 4.660 0.001 0.000 0.315 687 W C 2.462 179.222 176.519 0.403 0.000 1.206 687 W CA 2.550 60.069 57.345 0.290 0.000 1.290 687 W CB -0.812 28.782 29.460 0.223 0.000 1.152 687 W HN 0.431 nan 8.180 nan 0.000 0.489 688 S N 0.764 116.926 115.700 0.769 0.000 2.382 688 S HA -0.236 4.235 4.470 0.000 0.000 0.228 688 S C 1.585 176.526 174.600 0.569 0.000 1.027 688 S CA 1.611 60.231 58.200 0.700 0.000 0.991 688 S CB -1.073 62.501 63.200 0.622 0.000 0.823 688 S HN 0.320 nan 8.310 nan 0.000 0.469 689 F N 2.619 122.798 119.950 0.381 0.000 2.171 689 F HA -0.025 4.502 4.527 0.000 0.000 0.300 689 F C 2.264 178.184 175.800 0.199 0.000 1.090 689 F CA 1.150 59.329 58.000 0.298 0.000 1.293 689 F CB -0.919 38.302 39.000 0.367 0.000 1.013 689 F HN 0.222 nan 8.300 nan 0.000 0.486 690 G N -0.157 108.764 108.800 0.202 0.000 2.440 690 G HA2 -0.232 3.729 3.960 0.000 0.000 0.218 690 G HA3 -0.232 3.729 3.960 0.000 0.000 0.218 690 G C 1.687 176.669 174.900 0.137 0.000 1.154 690 G CA 1.278 46.306 45.100 -0.121 0.000 0.767 690 G HN 0.337 nan 8.290 nan 0.000 0.552 691 V N 0.630 120.772 119.914 0.380 0.000 2.515 691 V HA -0.074 4.046 4.120 0.000 0.000 0.250 691 V C 2.613 178.851 176.094 0.241 0.000 1.058 691 V CA 1.371 63.842 62.300 0.285 0.000 1.064 691 V CB -0.343 31.498 31.823 0.029 0.000 0.675 691 V HN 0.341 nan 8.190 nan 0.000 0.461 692 L N -0.388 120.953 121.223 0.196 0.000 2.083 692 L HA -0.124 4.216 4.340 0.000 0.000 0.209 692 L C 2.275 179.120 176.870 -0.041 0.000 1.083 692 L CA 1.947 56.852 54.840 0.107 0.000 0.752 692 L CB -0.474 41.571 42.059 -0.023 0.000 0.899 692 L HN 0.211 nan 8.230 nan 0.000 0.433 693 M N -2.404 117.102 119.600 -0.157 0.000 2.117 693 M HA -0.257 4.224 4.480 0.000 0.000 0.262 693 M C 2.189 178.569 176.300 0.133 0.000 1.065 693 M CA 2.208 57.444 55.300 -0.108 0.000 1.114 693 M CB -0.698 31.860 32.600 -0.070 0.000 1.361 693 M HN 0.484 nan 8.290 nan 0.000 0.408 694 W N 1.748 123.082 121.300 0.056 0.000 2.338 694 W HA -0.199 4.462 4.660 0.001 0.000 0.304 694 W C 2.080 178.635 176.519 0.059 0.000 1.212 694 W CA 1.748 59.165 57.345 0.119 0.000 1.264 694 W CB -0.069 29.475 29.460 0.141 0.000 1.142 694 W HN 0.209 nan 8.180 nan 0.000 0.512 695 E N -0.058 120.349 120.200 0.346 0.000 2.077 695 E HA -0.255 4.096 4.350 0.000 0.000 0.193 695 E C 2.057 178.637 176.600 -0.034 0.000 0.989 695 E CA 1.823 58.347 56.400 0.206 0.000 0.800 695 E CB -0.461 29.401 29.700 0.269 0.000 0.746 695 E HN 0.397 nan 8.360 nan 0.000 0.452 696 I N 0.171 120.663 120.570 -0.131 0.000 2.163 696 I HA -0.238 3.932 4.170 0.000 0.000 0.240 696 I C 1.756 177.636 176.117 -0.395 0.000 1.081 696 I CA 1.057 62.162 61.300 -0.324 0.000 1.353 696 I CB -0.220 37.449 38.000 -0.553 0.000 1.054 696 I HN 0.023 nan 8.210 nan 0.000 0.407 697 F N 0.841 120.693 119.950 -0.163 0.000 2.771 697 F HA -0.074 4.454 4.527 0.000 0.000 0.299 697 F C 2.192 177.819 175.800 -0.289 0.000 1.177 697 F CA 0.980 58.866 58.000 -0.190 0.000 1.450 697 F CB -0.882 38.029 39.000 -0.147 0.000 1.114 697 F HN 0.165 nan 8.300 nan 0.000 0.587 698 T N -3.752 110.639 114.554 -0.271 0.000 3.085 698 T HA 0.274 4.625 4.350 0.000 0.000 0.264 698 T C 0.603 175.177 174.700 -0.209 0.000 1.019 698 T CA -0.194 61.680 62.100 -0.376 0.000 0.910 698 T CB -0.441 67.948 68.868 -0.799 0.000 1.059 698 T HN 0.119 nan 8.240 nan 0.000 0.542 699 L N 1.163 122.293 121.223 -0.156 0.000 3.632 699 L HA -0.160 4.181 4.340 0.000 0.000 0.510 699 L C 1.064 177.886 176.870 -0.079 0.000 1.299 699 L CA 0.442 55.211 54.840 -0.117 0.000 0.829 699 L CB -2.209 39.789 42.059 -0.102 0.000 1.559 699 L HN 0.754 nan 8.230 nan 0.000 0.857 700 G N -0.587 108.183 108.800 -0.049 0.000 2.212 700 G HA2 -0.085 3.875 3.960 0.000 0.000 0.255 700 G HA3 -0.085 3.875 3.960 0.000 0.000 0.255 700 G C 0.508 175.446 174.900 0.062 0.000 1.062 700 G CA 0.136 45.251 45.100 0.024 0.000 0.815 700 G HN 1.116 nan 8.290 nan 0.000 0.497 701 G N -0.401 108.424 108.800 0.041 0.000 2.476 701 G HA2 0.566 4.526 3.960 0.000 0.000 0.269 701 G HA3 0.566 4.526 3.960 0.000 0.000 0.269 701 G C 0.288 175.412 174.900 0.374 0.000 1.195 701 G CA 0.415 45.588 45.100 0.121 0.000 0.843 701 G HN 0.830 nan 8.290 nan 0.000 0.545 702 S N 3.099 119.013 115.700 0.357 0.000 2.465 702 S HA 0.367 4.837 4.470 0.000 0.000 0.279 702 S C -1.972 172.732 174.600 0.174 0.000 1.201 702 S CA -0.819 57.551 58.200 0.283 0.000 1.053 702 S CB 1.460 64.775 63.200 0.192 0.000 0.953 702 S HN 0.567 nan 8.310 nan 0.000 0.488 703 P HA -0.055 nan 4.420 nan 0.000 0.266 703 P C -0.729 176.296 177.300 -0.458 0.000 1.193 703 P CA 0.170 62.816 63.100 -0.756 0.000 0.770 703 P CB -0.128 31.055 31.700 -0.862 0.000 0.836 704 Y N -0.899 119.007 120.300 -0.657 0.000 3.027 704 Y HA -0.168 4.382 4.550 0.001 0.000 0.195 704 Y C -1.362 174.431 175.900 -0.179 0.000 1.381 704 Y CA -0.193 57.694 58.100 -0.355 0.000 1.015 704 Y CB -2.584 35.697 38.460 -0.299 0.000 1.329 704 Y HN 0.421 nan 8.280 nan 0.000 0.462 705 P HA 0.110 nan 4.420 nan 0.000 0.262 705 P C 1.224 178.558 177.300 0.057 0.000 1.182 705 P CA 1.812 64.951 63.100 0.066 0.000 0.761 705 P CB 1.235 33.023 31.700 0.147 0.000 0.795 706 G N 3.072 111.900 108.800 0.046 0.000 2.205 706 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 706 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 706 G C 0.088 174.992 174.900 0.008 0.000 0.980 706 G CA -0.094 45.024 45.100 0.029 0.000 0.632 706 G HN 0.541 nan 8.290 nan 0.000 0.533 707 I N 3.500 124.073 120.570 0.005 0.000 2.328 707 I HA 0.319 4.489 4.170 0.000 0.000 0.287 707 I C -1.781 174.299 176.117 -0.061 0.000 1.012 707 I CA -2.348 58.928 61.300 -0.039 0.000 1.195 707 I CB 1.790 39.759 38.000 -0.050 0.000 1.350 707 I HN -0.077 nan 8.210 nan 0.000 0.464 708 P HA 0.003 nan 4.420 nan 0.000 0.271 708 P C 1.142 178.360 177.300 -0.137 0.000 1.218 708 P CA -0.239 62.821 63.100 -0.067 0.000 0.780 708 P CB 1.491 33.168 31.700 -0.039 0.000 0.901 709 V N 1.200 121.031 119.914 -0.139 0.000 2.380 709 V HA -0.277 3.843 4.120 0.000 0.000 0.251 709 V C 2.027 177.909 176.094 -0.354 0.000 1.063 709 V CA 2.167 64.312 62.300 -0.258 0.000 1.055 709 V CB -1.558 30.174 31.823 -0.152 0.000 0.657 709 V HN 0.598 nan 8.190 nan 0.000 0.455 710 E N 2.455 122.582 120.200 -0.122 0.000 2.265 710 E HA -0.285 4.066 4.350 0.000 0.000 0.196 710 E C 1.933 178.551 176.600 0.030 0.000 0.996 710 E CA 1.822 58.244 56.400 0.037 0.000 0.832 710 E CB -0.400 29.350 29.700 0.084 0.000 0.756 710 E HN 1.009 nan 8.360 nan 0.000 0.491 711 E N 0.631 120.773 120.200 -0.097 0.000 2.476 711 E HA 0.093 4.443 4.350 0.000 0.000 0.199 711 E C 2.075 178.576 176.600 -0.165 0.000 1.021 711 E CA -0.199 56.158 56.400 -0.072 0.000 0.907 711 E CB -0.217 29.440 29.700 -0.071 0.000 0.974 711 E HN 0.149 nan 8.360 nan 0.000 0.489 712 L N 0.328 121.337 121.223 -0.358 0.000 2.275 712 L HA -0.037 4.304 4.340 0.000 0.000 0.215 712 L C 1.410 178.078 176.870 -0.337 0.000 1.119 712 L CA 1.019 55.585 54.840 -0.457 0.000 0.790 712 L CB -0.152 41.502 42.059 -0.675 0.000 0.919 712 L HN 0.075 nan 8.230 nan 0.000 0.443 713 F N -0.154 119.775 119.950 -0.034 0.000 2.134 713 F HA -0.212 4.315 4.527 0.001 0.000 0.299 713 F C 2.375 178.238 175.800 0.105 0.000 1.097 713 F CA 1.176 59.229 58.000 0.089 0.000 1.264 713 F CB -0.638 38.423 39.000 0.102 0.000 1.001 713 F HN -0.040 nan 8.300 nan 0.000 0.479 714 K N 0.268 120.779 120.400 0.185 0.000 2.116 714 K HA 0.067 4.387 4.320 0.000 0.000 0.203 714 K C 2.236 178.859 176.600 0.039 0.000 1.052 714 K CA 0.690 57.027 56.287 0.083 0.000 0.952 714 K CB -0.835 31.693 32.500 0.047 0.000 0.729 714 K HN 0.318 nan 8.250 nan 0.000 0.446 715 L N 0.445 121.665 121.223 -0.006 0.000 2.046 715 L HA -0.174 4.167 4.340 0.000 0.000 0.208 715 L C 2.317 179.232 176.870 0.075 0.000 1.077 715 L CA 0.610 55.438 54.840 -0.021 0.000 0.747 715 L CB -0.461 41.500 42.059 -0.163 0.000 0.896 715 L HN 0.043 nan 8.230 nan 0.000 0.432 716 L N -0.070 121.196 121.223 0.073 0.000 2.131 716 L HA -0.204 4.136 4.340 0.000 0.000 0.210 716 L C 2.492 179.462 176.870 0.167 0.000 1.092 716 L CA 1.756 56.679 54.840 0.140 0.000 0.759 716 L CB -0.487 41.645 42.059 0.122 0.000 0.903 716 L HN 0.125 nan 8.230 nan 0.000 0.435 717 K N -1.022 119.450 120.400 0.119 0.000 2.103 717 K HA -0.155 4.165 4.320 0.000 0.000 0.204 717 K C 1.895 178.522 176.600 0.045 0.000 1.052 717 K CA 1.038 57.343 56.287 0.031 0.000 0.945 717 K CB -0.023 32.425 32.500 -0.087 0.000 0.722 717 K HN 0.115 nan 8.250 nan 0.000 0.443 718 E N -0.384 119.851 120.200 0.058 0.000 2.333 718 E HA -0.090 4.260 4.350 0.000 0.000 0.198 718 E C 0.876 177.533 176.600 0.095 0.000 1.007 718 E CA 0.966 57.404 56.400 0.063 0.000 0.845 718 E CB 0.068 29.804 29.700 0.060 0.000 0.766 718 E HN 0.511 nan 8.360 nan 0.000 0.507 719 G N -0.094 108.783 108.800 0.128 0.000 2.144 719 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 719 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 719 G C -0.044 174.947 174.900 0.152 0.000 0.988 719 G CA 0.108 45.292 45.100 0.141 0.000 0.659 719 G HN 0.507 nan 8.290 nan 0.000 0.522 720 H N 1.419 120.535 119.070 0.076 0.000 2.897 720 H HA 0.668 5.224 4.556 0.000 0.000 0.347 720 H C 0.753 176.120 175.328 0.065 0.000 1.068 720 H CA 0.531 56.617 56.048 0.064 0.000 1.426 720 H CB 0.458 30.245 29.762 0.043 0.000 1.410 720 H HN 0.269 nan 8.280 nan 0.000 0.597 721 R N 3.771 123.917 120.500 -0.590 0.000 2.799 721 R HA 0.286 4.626 4.340 0.000 0.000 0.270 721 R C -0.528 175.401 176.300 -0.619 0.000 1.010 721 R CA -1.027 54.790 56.100 -0.472 0.000 0.916 721 R CB 1.442 31.647 30.300 -0.157 0.000 1.228 721 R HN 0.700 nan 8.270 nan 0.000 0.469 722 M N 1.633 120.875 119.600 -0.597 0.000 2.228 722 M HA 0.150 4.631 4.480 0.000 0.000 0.326 722 M C 0.496 176.870 176.300 0.123 0.000 1.122 722 M CA 0.134 55.197 55.300 -0.395 0.000 1.161 722 M CB 0.577 32.689 32.600 -0.814 0.000 1.437 722 M HN 0.483 nan 8.290 nan 0.000 0.465 723 D N 1.357 121.847 120.400 0.150 0.000 2.387 723 D HA 0.228 4.868 4.640 0.000 0.000 0.255 723 D C -0.723 175.562 176.300 -0.026 0.000 1.081 723 D CA -0.738 53.326 54.000 0.107 0.000 0.994 723 D CB 1.187 41.989 40.800 0.004 0.000 1.127 723 D HN 0.434 nan 8.370 nan 0.000 0.513 724 K N 0.490 120.451 120.400 -0.731 0.000 2.472 724 K HA 0.118 4.438 4.320 0.000 0.000 0.280 724 K C -2.242 174.210 176.600 -0.246 0.000 1.028 724 K CA -0.903 54.951 56.287 -0.722 0.000 1.045 724 K CB 0.146 32.073 32.500 -0.954 0.000 0.902 724 K HN 0.216 nan 8.250 nan 0.000 0.478 725 P HA 0.102 nan 4.420 nan 0.000 0.281 725 P C -1.418 175.789 177.300 -0.155 0.000 1.252 725 P CA -0.393 62.593 63.100 -0.191 0.000 0.778 725 P CB 1.471 32.980 31.700 -0.318 0.000 0.895 726 A N 3.609 126.354 122.820 -0.124 0.000 2.489 726 A HA 0.249 4.569 4.320 0.000 0.000 0.289 726 A C 0.676 178.210 177.584 -0.082 0.000 1.216 726 A CA 0.406 52.383 52.037 -0.101 0.000 0.883 726 A CB -1.205 17.748 19.000 -0.079 0.000 1.110 726 A HN 0.688 nan 8.150 nan 0.000 0.523 727 N N 0.471 119.123 118.700 -0.080 0.000 4.927 727 N HA -0.133 4.607 4.740 0.000 0.000 0.255 727 N C -1.354 174.163 175.510 0.011 0.000 0.914 727 N CA 0.510 53.547 53.050 -0.023 0.000 1.822 727 N CB -1.156 37.353 38.487 0.036 0.000 1.642 727 N HN 0.954 nan 8.380 nan 0.000 0.751 728 C N 1.117 120.354 119.300 -0.106 0.000 2.871 728 C HA 0.582 5.042 4.460 0.000 0.000 0.378 728 C C 0.436 175.315 174.990 -0.185 0.000 1.052 728 C CA -0.023 58.882 59.018 -0.189 0.000 1.250 728 C CB 0.692 28.264 27.740 -0.281 0.000 1.689 728 C HN 0.430 nan 8.230 nan 0.000 0.506 729 T N 5.142 119.601 114.554 -0.158 0.000 2.940 729 T HA 0.063 4.413 4.350 0.000 0.000 0.309 729 T C 1.544 176.196 174.700 -0.079 0.000 1.056 729 T CA 0.325 62.350 62.100 -0.125 0.000 1.137 729 T CB 0.414 69.259 68.868 -0.038 0.000 0.976 729 T HN 0.796 nan 8.240 nan 0.000 0.547 730 N N 1.849 120.516 118.700 -0.055 0.000 2.443 730 N HA -0.122 4.618 4.740 0.000 0.000 0.184 730 N C 1.686 177.205 175.510 0.015 0.000 1.037 730 N CA 0.634 53.682 53.050 -0.003 0.000 0.896 730 N CB 0.157 38.637 38.487 -0.012 0.000 0.959 730 N HN 0.713 nan 8.380 nan 0.000 0.442 731 E N 1.032 121.226 120.200 -0.011 0.000 2.230 731 E HA 0.021 4.371 4.350 0.000 0.000 0.192 731 E C 1.999 178.582 176.600 -0.029 0.000 0.987 731 E CA 0.086 56.479 56.400 -0.013 0.000 0.841 731 E CB 0.231 29.928 29.700 -0.005 0.000 0.783 731 E HN 0.255 nan 8.360 nan 0.000 0.481 732 L N -0.011 121.184 121.223 -0.046 0.000 2.023 732 L HA -0.142 4.198 4.340 0.000 0.000 0.205 732 L C 2.454 179.276 176.870 -0.080 0.000 1.073 732 L CA 1.099 55.883 54.840 -0.093 0.000 0.745 732 L CB -0.656 41.241 42.059 -0.271 0.000 0.900 732 L HN 0.244 nan 8.230 nan 0.000 0.435 733 Y N 0.324 120.523 120.300 -0.168 0.000 2.315 733 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 733 Y C 2.555 178.357 175.900 -0.163 0.000 1.154 733 Y CA 1.331 59.343 58.100 -0.148 0.000 1.229 733 Y CB -0.048 38.358 38.460 -0.090 0.000 0.980 733 Y HN 0.096 nan 8.280 nan 0.000 0.540 734 M N -1.001 118.486 119.600 -0.190 0.000 2.319 734 M HA -0.173 4.307 4.480 0.000 0.000 0.265 734 M C 2.083 178.204 176.300 -0.298 0.000 1.068 734 M CA 1.331 56.483 55.300 -0.247 0.000 1.118 734 M CB -0.864 31.675 32.600 -0.102 0.000 1.395 734 M HN 0.407 nan 8.290 nan 0.000 0.435 735 M N -0.922 118.530 119.600 -0.247 0.000 2.156 735 M HA -0.179 4.301 4.480 0.000 0.000 0.264 735 M C 2.238 178.285 176.300 -0.422 0.000 1.067 735 M CA 1.410 56.568 55.300 -0.237 0.000 1.131 735 M CB -0.258 32.278 32.600 -0.107 0.000 1.368 735 M HN 0.209 nan 8.290 nan 0.000 0.416 736 M N -0.496 118.771 119.600 -0.555 0.000 2.065 736 M HA -0.217 4.264 4.480 0.000 0.000 0.259 736 M C 2.129 177.600 176.300 -1.381 0.000 1.071 736 M CA 1.623 56.307 55.300 -1.027 0.000 1.109 736 M CB -0.642 31.358 32.600 -0.999 0.000 1.313 736 M HN 0.134 nan 8.290 nan 0.000 0.408 737 R N 0.457 120.325 120.500 -1.053 0.000 2.211 737 R HA -0.166 4.175 4.340 0.000 0.000 0.240 737 R C 1.346 177.266 176.300 -0.633 0.000 1.144 737 R CA 1.524 57.208 56.100 -0.693 0.000 0.992 737 R CB -0.932 29.011 30.300 -0.594 0.000 0.869 737 R HN 0.505 nan 8.270 nan 0.000 0.462 738 D N -0.953 119.035 120.400 -0.687 0.000 2.194 738 D HA -0.049 4.592 4.640 0.000 0.000 0.204 738 D C 1.423 177.307 176.300 -0.693 0.000 0.964 738 D CA 0.661 54.183 54.000 -0.796 0.000 0.846 738 D CB 0.161 40.706 40.800 -0.426 0.000 0.962 738 D HN 0.130 nan 8.370 nan 0.000 0.490 739 C N 0.145 119.082 119.300 -0.606 0.000 2.456 739 C HA -0.025 4.435 4.460 0.000 0.000 0.279 739 C C 0.980 175.795 174.990 -0.292 0.000 1.427 739 C CA -0.207 58.562 59.018 -0.416 0.000 1.778 739 C CB -0.850 26.616 27.740 -0.456 0.000 1.842 739 C HN 0.507 nan 8.230 nan 0.000 0.531 740 W N 0.608 121.584 121.300 -0.539 0.000 3.269 740 W HA 0.297 4.957 4.660 0.000 0.000 0.413 740 W C 0.504 176.954 176.519 -0.115 0.000 1.057 740 W CA -1.071 55.849 57.345 -0.708 0.000 1.953 740 W CB -1.710 27.219 29.460 -0.885 0.000 1.053 740 W HN 0.521 nan 8.180 nan 0.000 0.753 741 H N -0.156 119.029 119.070 0.193 0.000 2.690 741 H HA 0.280 4.836 4.556 0.000 0.000 0.314 741 H C 1.499 177.013 175.328 0.310 0.000 1.069 741 H CA 0.098 56.263 56.048 0.195 0.000 1.436 741 H CB 1.771 31.596 29.762 0.105 0.000 1.462 741 H HN 0.032 nan 8.280 nan 0.000 0.511 742 A N 4.135 127.197 122.820 0.404 0.000 1.958 742 A HA -0.137 4.183 4.320 0.000 0.000 0.221 742 A C 1.048 178.767 177.584 0.225 0.000 1.178 742 A CA 1.004 53.229 52.037 0.312 0.000 0.642 742 A CB -0.216 18.910 19.000 0.210 0.000 0.816 742 A HN 0.420 nan 8.150 nan 0.000 0.453 743 V N 1.007 121.034 119.914 0.189 0.000 2.455 743 V HA 0.122 4.242 4.120 0.000 0.000 0.273 743 V C -1.388 174.800 176.094 0.157 0.000 1.045 743 V CA -0.819 61.561 62.300 0.133 0.000 0.976 743 V CB 1.145 33.017 31.823 0.082 0.000 0.993 743 V HN 0.237 nan 8.190 nan 0.000 0.475 744 P HA -0.157 nan 4.420 nan 0.000 0.216 744 P C 1.789 179.144 177.300 0.092 0.000 1.153 744 P CA 1.674 64.840 63.100 0.110 0.000 0.858 744 P CB 0.128 31.870 31.700 0.071 0.000 0.789 745 S N -1.087 114.658 115.700 0.076 0.000 2.447 745 S HA -0.160 4.310 4.470 0.000 0.000 0.233 745 S C 1.835 176.477 174.600 0.069 0.000 1.006 745 S CA 0.847 59.083 58.200 0.060 0.000 0.957 745 S CB -1.070 62.158 63.200 0.046 0.000 0.773 745 S HN 0.254 nan 8.310 nan 0.000 0.507 746 Q N 0.481 120.342 119.800 0.102 0.000 2.451 746 Q HA 0.190 4.530 4.340 0.000 0.000 0.206 746 Q C 0.356 176.491 176.000 0.226 0.000 0.947 746 Q CA 0.135 56.024 55.803 0.143 0.000 0.937 746 Q CB 0.213 29.018 28.738 0.112 0.000 1.025 746 Q HN 0.557 nan 8.270 nan 0.000 0.511 747 R N 1.648 122.232 120.500 0.139 0.000 2.528 747 R HA 0.266 4.606 4.340 0.000 0.000 0.271 747 R C -2.315 173.970 176.300 -0.024 0.000 1.056 747 R CA -1.807 54.316 56.100 0.038 0.000 1.117 747 R CB 0.059 30.379 30.300 0.032 0.000 1.085 747 R HN -0.037 nan 8.270 nan 0.000 0.530 748 P HA 0.011 nan 4.420 nan 0.000 0.278 748 P C -0.341 176.859 177.300 -0.166 0.000 1.238 748 P CA -0.288 62.753 63.100 -0.099 0.000 0.794 748 P CB 0.921 32.556 31.700 -0.107 0.000 0.955 749 T N -1.121 113.356 114.554 -0.128 0.000 2.788 749 T HA 0.205 4.555 4.350 0.000 0.000 0.287 749 T C 1.051 175.633 174.700 -0.195 0.000 1.007 749 T CA -0.204 61.799 62.100 -0.162 0.000 1.005 749 T CB -0.008 68.826 68.868 -0.057 0.000 1.012 749 T HN 0.087 nan 8.240 nan 0.000 0.530 750 F N 0.264 120.157 119.950 -0.095 0.000 2.293 750 F HA 0.161 4.688 4.527 0.000 0.000 0.300 750 F C 2.530 178.259 175.800 -0.119 0.000 1.086 750 F CA 0.911 58.815 58.000 -0.161 0.000 1.375 750 F CB -0.480 38.409 39.000 -0.185 0.000 1.045 750 F HN 0.645 nan 8.300 nan 0.000 0.516 751 K N 0.194 120.647 120.400 0.088 0.000 2.097 751 K HA -0.196 4.124 4.320 0.000 0.000 0.205 751 K C 1.988 178.616 176.600 0.046 0.000 1.050 751 K CA 1.382 57.703 56.287 0.056 0.000 0.938 751 K CB -0.071 32.451 32.500 0.037 0.000 0.718 751 K HN 0.301 nan 8.250 nan 0.000 0.442 752 Q N 0.438 120.252 119.800 0.022 0.000 2.050 752 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 752 Q C 2.169 178.190 176.000 0.034 0.000 0.980 752 Q CA 1.489 57.303 55.803 0.018 0.000 0.840 752 Q CB -0.100 28.633 28.738 -0.009 0.000 0.898 752 Q HN 0.321 nan 8.270 nan 0.000 0.424 753 L N 0.111 121.347 121.223 0.022 0.000 2.187 753 L HA -0.177 4.163 4.340 0.000 0.000 0.213 753 L C 2.237 179.179 176.870 0.120 0.000 1.100 753 L CA 0.513 55.387 54.840 0.057 0.000 0.765 753 L CB -0.391 41.673 42.059 0.009 0.000 0.904 753 L HN 0.110 nan 8.230 nan 0.000 0.437 754 V N -0.158 119.821 119.914 0.108 0.000 2.283 754 V HA -0.229 3.891 4.120 0.000 0.000 0.243 754 V C 2.327 178.557 176.094 0.227 0.000 1.039 754 V CA 1.734 64.134 62.300 0.166 0.000 1.016 754 V CB -0.365 31.516 31.823 0.096 0.000 0.650 754 V HN 0.436 nan 8.190 nan 0.000 0.449 755 E N 0.248 120.529 120.200 0.136 0.000 2.038 755 E HA -0.249 4.101 4.350 0.000 0.000 0.195 755 E C 1.952 178.603 176.600 0.085 0.000 1.000 755 E CA 1.676 58.137 56.400 0.103 0.000 0.803 755 E CB -0.257 29.482 29.700 0.065 0.000 0.750 755 E HN 0.592 nan 8.360 nan 0.000 0.448 756 D N 0.652 121.099 120.400 0.079 0.000 2.144 756 D HA -0.119 4.521 4.640 0.000 0.000 0.200 756 D C 2.027 178.373 176.300 0.076 0.000 0.978 756 D CA 0.775 54.812 54.000 0.061 0.000 0.833 756 D CB -0.197 40.633 40.800 0.048 0.000 0.961 756 D HN 0.133 nan 8.370 nan 0.000 0.470 757 L N 0.452 121.757 121.223 0.137 0.000 2.156 757 L HA -0.140 4.201 4.340 0.000 0.000 0.208 757 L C 2.032 178.915 176.870 0.022 0.000 1.095 757 L CA 0.884 55.824 54.840 0.166 0.000 0.770 757 L CB -0.113 42.154 42.059 0.346 0.000 0.914 757 L HN -0.065 nan 8.230 nan 0.000 0.439 758 D N 0.110 120.501 120.400 -0.016 0.000 2.144 758 D HA -0.225 4.415 4.640 0.000 0.000 0.200 758 D C 2.265 178.471 176.300 -0.157 0.000 0.978 758 D CA 1.076 54.910 54.000 -0.276 0.000 0.833 758 D CB 0.109 40.864 40.800 -0.075 0.000 0.961 758 D HN 0.081 nan 8.370 nan 0.000 0.470 759 R N 0.245 120.715 120.500 -0.051 0.000 2.070 759 R HA -0.099 4.241 4.340 0.000 0.000 0.233 759 R C 2.475 178.758 176.300 -0.027 0.000 1.137 759 R CA 1.523 57.606 56.100 -0.029 0.000 0.945 759 R CB -0.468 29.832 30.300 -0.000 0.000 0.845 759 R HN 0.245 nan 8.270 nan 0.000 0.430 760 I N 1.181 121.745 120.570 -0.009 0.000 2.264 760 I HA -0.289 3.881 4.170 0.000 0.000 0.248 760 I C 2.399 178.519 176.117 0.005 0.000 1.111 760 I CA 0.723 62.033 61.300 0.016 0.000 1.382 760 I CB -0.336 37.692 38.000 0.048 0.000 1.060 760 I HN 0.258 nan 8.210 nan 0.000 0.418 761 L N 0.601 121.791 121.223 -0.055 0.000 2.046 761 L HA -0.174 4.166 4.340 0.000 0.000 0.208 761 L C 2.531 179.370 176.870 -0.053 0.000 1.077 761 L CA 2.109 56.904 54.840 -0.075 0.000 0.747 761 L CB -0.866 41.071 42.059 -0.203 0.000 0.896 761 L HN 0.156 nan 8.230 nan 0.000 0.432 762 T N -0.141 114.372 114.554 -0.068 0.000 2.833 762 T HA -0.137 4.213 4.350 0.000 0.000 0.269 762 T C 1.554 176.246 174.700 -0.014 0.000 1.054 762 T CA 1.370 63.444 62.100 -0.042 0.000 1.135 762 T CB -0.267 68.575 68.868 -0.044 0.000 0.869 762 T HN 0.257 nan 8.240 nan 0.000 0.466 763 L N 1.041 122.262 121.223 -0.003 0.000 2.688 763 L HA 0.199 4.539 4.340 0.000 0.000 0.234 763 L C 1.656 178.544 176.870 0.031 0.000 1.192 763 L CA 0.251 55.098 54.840 0.011 0.000 0.984 763 L CB -0.228 41.837 42.059 0.010 0.000 1.232 763 L HN 0.226 nan 8.230 nan 0.000 0.465 764 T N -1.368 113.211 114.554 0.042 0.000 3.058 764 T HA 0.388 4.738 4.350 0.000 0.000 0.247 764 T C 0.816 175.553 174.700 0.060 0.000 0.987 764 T CA 1.043 63.193 62.100 0.082 0.000 1.062 764 T CB 0.811 69.759 68.868 0.133 0.000 1.048 764 T HN 0.494 nan 8.240 nan 0.000 0.468 765 T N 0.000 114.576 114.554 0.036 0.000 3.816 765 T HA 0.000 4.350 4.350 0.000 0.000 0.228 765 T CA 0.000 nan 62.100 nan 0.000 1.349 765 T CB 0.000 nan 68.868 nan 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658