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 3b2t_1_A DATA FIRST_RESID 464 DATA SEQUENCE SEYELPEDPK WEFPRDKLTL GKPLGEGCFG QVVMAEAVGI DXXXPKEAVT DATA SEQUENCE VAVKMLKDDA TEKDLSDLVS EMEMMKMIGK HKNIINLLGA CTQDGPLYVI DATA SEQUENCE VEYASKGNLR EYLRARRPPX XXXXXXXXXX XXXQMTFKDL VSCTYQLARG DATA SEQUENCE MEYLASQKCI HRDLTARNVL VTENNVMKIA DFGLARDINN IDYYKKTTNG DATA SEQUENCE RLPVKWMAPE ALFDRVYTHQ SDVWSFGVLM WEIFTLGGSP YPGIPVEELF DATA SEQUENCE KLLKEGHRMD KPANCTNELY MMMRDCWHAV PSQRPTFKQL VEDLDRILTL DATA SEQUENCE TTNQE 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 464 S HA 0.000 nan 4.470 nan 0.000 0.327 464 S C 0.000 174.618 174.600 0.031 0.000 1.055 464 S CA 0.000 58.239 58.200 0.065 0.000 1.107 464 S CB 0.000 63.265 63.200 0.108 0.000 0.593 465 E N 1.214 121.408 120.200 -0.009 0.000 2.435 465 E HA 0.107 4.457 4.350 0.001 0.000 0.195 465 E C -0.208 176.226 176.600 -0.277 0.000 1.029 465 E CA 0.607 56.910 56.400 -0.163 0.000 0.865 465 E CB -0.005 29.538 29.700 -0.260 0.000 0.833 465 E HN 0.592 nan 8.360 nan 0.000 0.510 466 Y N 0.817 121.108 120.300 -0.016 0.000 2.340 466 Y HA 0.117 4.667 4.550 0.000 0.000 0.327 466 Y C 1.797 177.688 175.900 -0.014 0.000 1.321 466 Y CA -0.034 58.055 58.100 -0.019 0.000 1.433 466 Y CB 0.745 39.190 38.460 -0.025 0.000 1.373 466 Y HN -0.154 nan 8.280 nan 0.000 0.538 467 E N -0.171 120.123 120.200 0.157 0.000 2.474 467 E HA 0.189 4.539 4.350 0.001 0.000 0.215 467 E C -0.593 176.047 176.600 0.066 0.000 0.867 467 E CA 0.029 56.476 56.400 0.078 0.000 1.135 467 E CB 0.556 30.281 29.700 0.042 0.000 1.147 467 E HN 0.397 nan 8.360 nan 0.000 0.534 468 L N 4.704 125.972 121.223 0.075 0.000 2.380 468 L HA 0.217 4.558 4.340 0.001 0.000 0.273 468 L C -1.869 175.022 176.870 0.036 0.000 1.138 468 L CA -1.748 53.118 54.840 0.042 0.000 0.832 468 L CB -0.098 41.977 42.059 0.028 0.000 1.124 468 L HN -0.093 nan 8.230 nan 0.000 0.454 469 P HA 0.090 nan 4.420 nan 0.000 0.272 469 P C -0.722 176.597 177.300 0.031 0.000 1.230 469 P CA -0.417 62.701 63.100 0.029 0.000 0.788 469 P CB 0.785 32.501 31.700 0.027 0.000 0.949 470 E N 0.361 120.580 120.200 0.033 0.000 2.366 470 E HA 0.170 4.521 4.350 0.001 0.000 0.266 470 E C -0.379 176.256 176.600 0.057 0.000 1.051 470 E CA 0.099 56.522 56.400 0.039 0.000 0.884 470 E CB 0.372 30.091 29.700 0.031 0.000 1.006 470 E HN 0.369 nan 8.360 nan 0.000 0.417 471 D N 3.529 123.978 120.400 0.082 0.000 2.586 471 D HA 0.192 4.833 4.640 0.001 0.000 0.254 471 D C -2.228 174.157 176.300 0.141 0.000 1.248 471 D CA -1.931 52.144 54.000 0.125 0.000 0.843 471 D CB 0.994 41.895 40.800 0.169 0.000 1.332 471 D HN 0.069 nan 8.370 nan 0.000 0.523 472 P HA -0.229 nan 4.420 nan 0.000 0.217 472 P C 1.298 178.628 177.300 0.050 0.000 1.158 472 P CA 1.815 64.951 63.100 0.059 0.000 0.887 472 P CB 0.147 31.865 31.700 0.029 0.000 0.792 473 K N -1.871 118.539 120.400 0.017 0.000 2.211 473 K HA -0.167 4.153 4.320 0.001 0.000 0.204 473 K C 1.509 177.999 176.600 -0.184 0.000 1.047 473 K CA 1.608 57.825 56.287 -0.117 0.000 0.935 473 K CB -1.044 31.332 32.500 -0.206 0.000 0.728 473 K HN 0.275 nan 8.250 nan 0.000 0.452 474 W N 1.384 122.708 121.300 0.041 0.000 3.107 474 W HA 0.243 4.903 4.660 0.000 0.000 0.293 474 W C 0.059 176.630 176.519 0.085 0.000 1.239 474 W CA -0.793 56.584 57.345 0.053 0.000 1.653 474 W CB 0.538 30.020 29.460 0.035 0.000 1.068 474 W HN 0.015 nan 8.180 nan 0.000 0.615 475 E N 1.116 121.477 120.200 0.270 0.000 2.376 475 E HA 0.081 4.432 4.350 0.001 0.000 0.266 475 E C -1.067 175.683 176.600 0.249 0.000 1.009 475 E CA -0.044 56.484 56.400 0.214 0.000 0.902 475 E CB 0.206 29.976 29.700 0.116 0.000 0.972 475 E HN -0.066 nan 8.360 nan 0.000 0.439 476 F N 6.312 126.313 119.950 0.086 0.000 2.495 476 F HA 0.496 5.024 4.527 0.001 0.000 0.327 476 F C -2.138 173.692 175.800 0.050 0.000 1.103 476 F CA -2.715 55.326 58.000 0.069 0.000 0.949 476 F CB 1.454 40.507 39.000 0.090 0.000 1.142 476 F HN 0.377 nan 8.300 nan 0.000 0.457 477 P HA 0.159 nan 4.420 nan 0.000 0.271 477 P C -0.092 177.022 177.300 -0.310 0.000 1.220 477 P CA -0.008 62.846 63.100 -0.411 0.000 0.768 477 P CB 0.983 32.420 31.700 -0.439 0.000 0.848 478 R N 2.124 122.573 120.500 -0.085 0.000 2.120 478 R HA -0.132 4.209 4.340 0.001 0.000 0.234 478 R C 1.313 177.623 176.300 0.017 0.000 1.123 478 R CA 1.872 57.995 56.100 0.038 0.000 0.975 478 R CB -0.373 29.953 30.300 0.042 0.000 0.866 478 R HN 0.583 nan 8.270 nan 0.000 0.446 479 D N 0.086 120.456 120.400 -0.050 0.000 2.363 479 D HA -0.099 4.542 4.640 0.001 0.000 0.220 479 D C 0.973 177.250 176.300 -0.039 0.000 0.994 479 D CA 0.722 54.702 54.000 -0.033 0.000 0.890 479 D CB 0.086 40.860 40.800 -0.043 0.000 0.906 479 D HN -0.042 nan 8.370 nan 0.000 0.530 480 K N -0.342 120.000 120.400 -0.097 0.000 2.372 480 K HA 0.218 4.538 4.320 0.001 0.000 0.200 480 K C -0.196 176.516 176.600 0.186 0.000 1.022 480 K CA -0.393 55.861 56.287 -0.055 0.000 1.125 480 K CB 0.814 33.135 32.500 -0.298 0.000 0.855 480 K HN 0.202 nan 8.250 nan 0.000 0.524 481 L N 0.839 122.188 121.223 0.210 0.000 2.325 481 L HA 0.327 4.667 4.340 0.001 0.000 0.281 481 L C -1.015 175.918 176.870 0.106 0.000 1.004 481 L CA 0.036 55.033 54.840 0.262 0.000 0.823 481 L CB 1.974 44.245 42.059 0.354 0.000 1.236 481 L HN -0.130 nan 8.230 nan 0.000 0.415 482 T N 6.226 120.812 114.554 0.053 0.000 2.842 482 T HA 0.492 4.843 4.350 0.001 0.000 0.308 482 T C 0.008 174.687 174.700 -0.035 0.000 1.041 482 T CA -0.394 61.711 62.100 0.010 0.000 0.964 482 T CB 0.382 69.254 68.868 0.006 0.000 0.972 482 T HN 0.412 nan 8.240 nan 0.000 0.460 483 L N 2.662 123.851 121.223 -0.057 0.000 2.426 483 L HA 0.590 4.931 4.340 0.001 0.000 0.271 483 L C 1.185 178.012 176.870 -0.071 0.000 1.169 483 L CA -0.131 54.651 54.840 -0.098 0.000 0.836 483 L CB 0.361 42.344 42.059 -0.126 0.000 1.112 483 L HN 0.774 nan 8.230 nan 0.000 0.465 484 G N 1.344 110.094 108.800 -0.084 0.000 3.264 484 G HA2 0.315 4.276 3.960 0.001 0.000 0.168 484 G HA3 0.315 4.276 3.960 0.001 0.000 0.168 484 G C -0.968 173.897 174.900 -0.059 0.000 1.145 484 G CA -0.529 44.530 45.100 -0.068 0.000 0.855 484 G HN 0.432 nan 8.290 nan 0.000 0.629 485 K N 1.543 121.909 120.400 -0.057 0.000 2.448 485 K HA 0.314 4.635 4.320 0.001 0.000 0.278 485 K C -2.430 174.152 176.600 -0.031 0.000 1.009 485 K CA -0.997 55.268 56.287 -0.037 0.000 0.995 485 K CB 0.618 33.099 32.500 -0.031 0.000 0.917 485 K HN -0.002 nan 8.250 nan 0.000 0.481 486 P HA 0.065 nan 4.420 nan 0.000 0.276 486 P C -0.119 177.187 177.300 0.010 0.000 1.235 486 P CA -0.021 63.076 63.100 -0.006 0.000 0.772 486 P CB 0.652 32.352 31.700 -0.001 0.000 0.871 487 L N 1.777 123.013 121.223 0.020 0.000 2.446 487 L HA 0.329 4.670 4.340 0.001 0.000 0.219 487 L C 1.111 178.000 176.870 0.032 0.000 1.116 487 L CA 0.571 55.437 54.840 0.045 0.000 0.844 487 L CB -0.358 41.746 42.059 0.075 0.000 0.970 487 L HN 0.640 nan 8.230 nan 0.000 0.457 488 G N -0.358 108.454 108.800 0.021 0.000 2.345 488 G HA2 0.099 4.059 3.960 0.001 0.000 0.310 488 G HA3 0.099 4.059 3.960 0.001 0.000 0.310 488 G C -1.715 173.193 174.900 0.012 0.000 1.476 488 G CA -0.875 44.235 45.100 0.016 0.000 0.978 488 G HN -0.143 nan 8.290 nan 0.000 0.656 489 E N -0.762 119.444 120.200 0.010 0.000 2.179 489 E HA 0.623 4.973 4.350 0.001 0.000 0.275 489 E C 0.842 177.445 176.600 0.004 0.000 0.945 489 E CA 0.302 56.707 56.400 0.008 0.000 0.792 489 E CB 1.692 31.398 29.700 0.009 0.000 1.125 489 E HN 0.892 nan 8.360 nan 0.000 0.397 490 G N 1.078 109.879 108.800 0.001 0.000 3.575 490 G HA2 0.106 4.067 3.960 0.001 0.000 0.273 490 G HA3 0.106 4.067 3.960 0.001 0.000 0.273 490 G C 0.578 175.474 174.900 -0.007 0.000 1.053 490 G CA 0.177 45.273 45.100 -0.007 0.000 0.803 490 G HN 0.733 nan 8.290 nan 0.000 0.528 491 C N -2.721 116.579 119.300 -0.001 0.000 5.812 491 C HA -0.332 4.128 4.460 0.001 0.000 0.320 491 C C 2.171 177.160 174.990 -0.001 0.000 2.365 491 C CA 1.533 60.551 59.018 0.000 0.000 2.127 491 C CB -2.005 25.734 27.740 -0.002 0.000 3.138 491 C HN 0.789 nan 8.230 nan 0.000 0.317 492 F N 0.441 120.389 119.950 -0.004 0.000 2.704 492 F HA 0.575 5.103 4.527 0.001 0.000 0.304 492 F C 1.321 177.124 175.800 0.004 0.000 1.094 492 F CA 1.265 59.263 58.000 -0.004 0.000 1.275 492 F CB -0.097 38.894 39.000 -0.014 0.000 1.073 492 F HN 1.232 nan 8.300 nan 0.000 0.586 493 G N -0.624 108.182 108.800 0.009 0.000 2.336 493 G HA2 0.482 4.443 3.960 0.001 0.000 0.286 493 G HA3 0.482 4.443 3.960 0.001 0.000 0.286 493 G C -1.633 173.278 174.900 0.019 0.000 1.269 493 G CA 0.037 45.148 45.100 0.019 0.000 0.873 493 G HN 0.984 nan 8.290 nan 0.000 0.494 494 Q N -1.246 118.569 119.800 0.025 0.000 2.418 494 Q HA 0.740 5.081 4.340 0.001 0.000 0.282 494 Q C -1.690 174.320 176.000 0.016 0.000 1.044 494 Q CA -1.053 54.762 55.803 0.019 0.000 0.813 494 Q CB 2.717 31.467 28.738 0.020 0.000 1.428 494 Q HN 0.636 nan 8.270 nan 0.000 0.402 495 V N 1.456 121.376 119.914 0.010 0.000 2.555 495 V HA 0.711 4.832 4.120 0.001 0.000 0.302 495 V C -0.131 175.960 176.094 -0.004 0.000 1.038 495 V CA -0.616 61.687 62.300 0.006 0.000 0.887 495 V CB 1.575 33.410 31.823 0.019 0.000 0.991 495 V HN 0.707 nan 8.190 nan 0.000 0.434 496 V N 1.831 121.727 119.914 -0.030 0.000 3.007 496 V HA 0.668 4.789 4.120 0.001 0.000 0.311 496 V C -0.389 175.665 176.094 -0.067 0.000 1.120 496 V CA -0.987 61.286 62.300 -0.047 0.000 0.980 496 V CB 2.101 33.880 31.823 -0.075 0.000 1.033 496 V HN 0.771 nan 8.190 nan 0.000 0.429 497 M N 2.458 122.005 119.600 -0.089 0.000 2.241 497 M HA 0.768 5.249 4.480 0.001 0.000 0.335 497 M C 0.153 176.355 176.300 -0.162 0.000 1.122 497 M CA 0.333 55.530 55.300 -0.172 0.000 1.164 497 M CB 1.524 33.970 32.600 -0.257 0.000 1.459 497 M HN 1.182 nan 8.290 nan 0.000 0.461 498 A N 1.325 124.036 122.820 -0.180 0.000 2.599 498 A HA 0.678 4.999 4.320 0.001 0.000 0.290 498 A C -1.613 175.899 177.584 -0.121 0.000 1.101 498 A CA -0.843 51.112 52.037 -0.136 0.000 0.674 498 A CB 1.654 20.575 19.000 -0.132 0.000 1.277 498 A HN 0.612 nan 8.150 nan 0.000 0.419 499 E N 0.353 120.511 120.200 -0.071 0.000 2.165 499 E HA 0.605 4.955 4.350 0.001 0.000 0.266 499 E C -0.815 175.794 176.600 0.015 0.000 0.889 499 E CA -0.348 56.028 56.400 -0.040 0.000 0.756 499 E CB 1.871 31.557 29.700 -0.024 0.000 1.131 499 E HN 0.911 nan 8.360 nan 0.000 0.411 500 A N 3.386 126.211 122.820 0.010 0.000 2.291 500 A HA 0.457 4.778 4.320 0.001 0.000 0.311 500 A C -0.287 177.414 177.584 0.195 0.000 1.224 500 A CA -0.659 51.438 52.037 0.100 0.000 0.821 500 A CB 0.682 19.516 19.000 -0.276 0.000 1.172 500 A HN 0.332 nan 8.150 nan 0.000 0.494 501 V N 2.628 122.725 119.914 0.306 0.000 2.455 501 V HA 0.484 4.605 4.120 0.001 0.000 0.273 501 V C 1.451 177.695 176.094 0.250 0.000 1.045 501 V CA 1.237 63.656 62.300 0.198 0.000 0.976 501 V CB 0.454 32.342 31.823 0.108 0.000 0.993 501 V HN 1.833 nan 8.190 nan 0.000 0.475 502 G N 4.361 113.261 108.800 0.167 0.000 2.153 502 G HA2 -0.300 3.660 3.960 0.001 0.000 0.252 502 G HA3 -0.300 3.660 3.960 0.001 0.000 0.252 502 G C 0.794 175.837 174.900 0.237 0.000 0.994 502 G CA 0.559 45.751 45.100 0.152 0.000 0.698 502 G HN 0.767 nan 8.290 nan 0.000 0.521 503 I N -0.172 120.555 120.570 0.262 0.000 2.614 503 I HA 0.036 4.207 4.170 0.001 0.000 0.258 503 I C 0.893 177.045 176.117 0.059 0.000 1.189 503 I CA 1.262 62.658 61.300 0.160 0.000 1.462 503 I CB -0.167 37.649 38.000 -0.308 0.000 1.092 503 I HN 0.401 nan 8.210 nan 0.000 0.442 509 K N -0.086 120.326 120.400 0.021 0.000 3.025 509 K HA 0.537 4.858 4.320 0.001 0.000 0.260 509 K C 0.547 177.165 176.600 0.029 0.000 1.023 509 K CA 0.974 57.277 56.287 0.027 0.000 1.194 509 K CB -0.753 31.756 32.500 0.016 0.000 1.094 509 K HN 0.738 nan 8.250 nan 0.000 0.460 510 E N -0.268 119.949 120.200 0.030 0.000 2.248 510 E HA 0.720 5.071 4.350 0.001 0.000 0.272 510 E C -0.005 176.616 176.600 0.035 0.000 1.008 510 E CA -0.419 55.996 56.400 0.025 0.000 0.856 510 E CB 1.380 31.090 29.700 0.017 0.000 1.120 510 E HN 0.939 nan 8.360 nan 0.000 0.397 511 A N 1.291 124.127 122.820 0.027 0.000 2.279 511 A HA 0.553 4.874 4.320 0.001 0.000 0.306 511 A C -0.063 177.527 177.584 0.010 0.000 1.300 511 A CA -0.257 51.797 52.037 0.027 0.000 0.925 511 A CB 0.187 19.199 19.000 0.020 0.000 1.152 511 A HN 1.197 nan 8.150 nan 0.000 0.544 512 V N 3.558 123.474 119.914 0.004 0.000 2.483 512 V HA 0.542 4.662 4.120 0.001 0.000 0.295 512 V C 0.359 176.431 176.094 -0.036 0.000 1.035 512 V CA -0.253 62.041 62.300 -0.011 0.000 0.896 512 V CB 1.795 33.614 31.823 -0.008 0.000 0.986 512 V HN 0.879 nan 8.190 nan 0.000 0.447 513 T N 6.855 121.383 114.554 -0.044 0.000 2.834 513 T HA 0.483 4.833 4.350 0.001 0.000 0.298 513 T C -0.063 174.592 174.700 -0.074 0.000 0.966 513 T CA 0.285 62.320 62.100 -0.110 0.000 1.141 513 T CB 0.773 69.535 68.868 -0.177 0.000 0.905 513 T HN 1.075 nan 8.240 nan 0.000 0.535 514 V N -0.093 119.753 119.914 -0.113 0.000 3.156 514 V HA 1.037 5.157 4.120 0.001 0.000 0.311 514 V C -0.657 175.411 176.094 -0.042 0.000 1.208 514 V CA -1.634 60.643 62.300 -0.038 0.000 1.063 514 V CB 1.664 33.435 31.823 -0.087 0.000 1.098 514 V HN 0.963 nan 8.190 nan 0.000 0.452 515 A N 0.487 123.328 122.820 0.035 0.000 2.342 515 A HA 0.884 5.204 4.320 0.001 0.000 0.323 515 A C -0.865 176.709 177.584 -0.017 0.000 1.125 515 A CA -0.671 51.393 52.037 0.045 0.000 0.785 515 A CB 1.649 20.734 19.000 0.141 0.000 1.221 515 A HN 1.396 nan 8.150 nan 0.000 0.463 516 V N 2.855 122.737 119.914 -0.053 0.000 2.487 516 V HA 0.364 4.485 4.120 0.001 0.000 0.298 516 V C -0.209 175.859 176.094 -0.044 0.000 1.028 516 V CA -0.685 61.567 62.300 -0.081 0.000 0.860 516 V CB 1.549 33.244 31.823 -0.214 0.000 0.991 516 V HN 0.892 nan 8.190 nan 0.000 0.427 517 K N 6.532 126.936 120.400 0.006 0.000 2.159 517 K HA 0.854 5.175 4.320 0.001 0.000 0.266 517 K C -0.425 176.228 176.600 0.089 0.000 0.975 517 K CA -0.419 55.888 56.287 0.033 0.000 0.865 517 K CB 1.748 34.268 32.500 0.033 0.000 1.087 517 K HN 0.837 nan 8.250 nan 0.000 0.446 518 M N 0.537 120.195 119.600 0.097 0.000 2.813 518 M HA 0.445 4.925 4.480 0.001 0.000 0.270 518 M C -1.582 174.780 176.300 0.104 0.000 1.267 518 M CA -1.112 54.288 55.300 0.168 0.000 0.822 518 M CB 1.080 33.853 32.600 0.288 0.000 1.671 518 M HN 0.324 nan 8.290 nan 0.000 0.468 519 L N 1.386 122.671 121.223 0.102 0.000 2.456 519 L HA 0.520 4.860 4.340 0.001 0.000 0.257 519 L C 0.020 176.929 176.870 0.065 0.000 1.162 519 L CA -0.664 54.215 54.840 0.066 0.000 0.808 519 L CB 0.916 43.007 42.059 0.052 0.000 1.136 519 L HN 0.712 nan 8.230 nan 0.000 0.466 520 K N 0.197 120.624 120.400 0.044 0.000 2.210 520 K HA 0.116 4.437 4.320 0.001 0.000 0.236 520 K C 0.660 177.281 176.600 0.034 0.000 1.016 520 K CA -0.637 55.674 56.287 0.039 0.000 0.913 520 K CB 0.809 33.326 32.500 0.028 0.000 1.141 520 K HN 0.633 nan 8.250 nan 0.000 0.462 521 D N 0.477 120.896 120.400 0.031 0.000 2.218 521 D HA -0.181 4.460 4.640 0.001 0.000 0.204 521 D C 0.392 176.703 176.300 0.018 0.000 0.976 521 D CA 1.203 55.219 54.000 0.025 0.000 0.853 521 D CB -0.121 40.693 40.800 0.023 0.000 0.939 521 D HN 0.584 nan 8.370 nan 0.000 0.481 522 D N 0.451 120.861 120.400 0.016 0.000 2.460 522 D HA 0.282 4.922 4.640 0.001 0.000 0.229 522 D C 0.331 176.637 176.300 0.010 0.000 1.170 522 D CA -0.584 53.422 54.000 0.011 0.000 0.827 522 D CB -0.393 40.413 40.800 0.009 0.000 0.973 522 D HN 0.275 nan 8.370 nan 0.000 0.496 523 A N 0.797 123.625 122.820 0.013 0.000 2.531 523 A HA 0.433 4.753 4.320 0.001 0.000 0.236 523 A C 0.960 178.548 177.584 0.006 0.000 1.062 523 A CA 0.196 52.241 52.037 0.012 0.000 0.760 523 A CB -0.035 18.975 19.000 0.018 0.000 0.995 523 A HN 0.421 nan 8.150 nan 0.000 0.501 524 T N -0.430 114.126 114.554 0.003 0.000 2.923 524 T HA 0.458 4.808 4.350 0.001 0.000 0.281 524 T C 0.691 175.391 174.700 -0.001 0.000 0.995 524 T CA -0.148 61.952 62.100 -0.000 0.000 0.985 524 T CB 1.040 69.907 68.868 -0.003 0.000 1.114 524 T HN 0.626 nan 8.240 nan 0.000 0.548 525 E N -0.106 120.092 120.200 -0.003 0.000 2.150 525 E HA -0.082 4.269 4.350 0.001 0.000 0.193 525 E C 2.077 178.673 176.600 -0.006 0.000 0.985 525 E CA 0.770 57.168 56.400 -0.004 0.000 0.814 525 E CB -0.001 29.696 29.700 -0.005 0.000 0.752 525 E HN 0.549 nan 8.360 nan 0.000 0.466 526 K N 0.705 121.100 120.400 -0.009 0.000 2.097 526 K HA -0.143 4.178 4.320 0.001 0.000 0.205 526 K C 1.589 178.180 176.600 -0.014 0.000 1.050 526 K CA 1.195 57.473 56.287 -0.014 0.000 0.938 526 K CB 0.007 32.497 32.500 -0.017 0.000 0.718 526 K HN 0.091 nan 8.250 nan 0.000 0.442 527 D N 1.161 121.556 120.400 -0.008 0.000 2.117 527 D HA -0.167 4.474 4.640 0.001 0.000 0.197 527 D C 1.880 178.179 176.300 -0.002 0.000 0.987 527 D CA 0.816 54.813 54.000 -0.006 0.000 0.829 527 D CB -0.206 40.594 40.800 0.001 0.000 0.961 527 D HN 0.046 nan 8.370 nan 0.000 0.460 528 L N 1.213 122.437 121.223 0.002 0.000 2.027 528 L HA -0.149 4.192 4.340 0.001 0.000 0.206 528 L C 2.269 179.139 176.870 -0.000 0.000 1.074 528 L CA 2.096 56.939 54.840 0.006 0.000 0.745 528 L CB -0.967 41.097 42.059 0.009 0.000 0.898 528 L HN 0.039 nan 8.230 nan 0.000 0.433 529 S N -1.576 114.121 115.700 -0.006 0.000 2.399 529 S HA -0.168 4.303 4.470 0.001 0.000 0.231 529 S C 1.694 176.283 174.600 -0.018 0.000 1.022 529 S CA 1.089 59.282 58.200 -0.011 0.000 0.983 529 S CB -0.774 62.418 63.200 -0.012 0.000 0.803 529 S HN 0.522 nan 8.310 nan 0.000 0.480 530 D N 1.419 121.807 120.400 -0.021 0.000 2.117 530 D HA 0.017 4.657 4.640 0.001 0.000 0.198 530 D C 1.869 178.155 176.300 -0.023 0.000 0.982 530 D CA 0.729 54.711 54.000 -0.030 0.000 0.828 530 D CB -0.510 40.270 40.800 -0.034 0.000 0.967 530 D HN 0.347 nan 8.370 nan 0.000 0.464 531 L N 0.590 121.806 121.223 -0.012 0.000 2.046 531 L HA -0.111 4.230 4.340 0.001 0.000 0.208 531 L C 2.179 179.042 176.870 -0.012 0.000 1.077 531 L CA 1.294 56.132 54.840 -0.004 0.000 0.747 531 L CB -0.489 41.577 42.059 0.011 0.000 0.896 531 L HN -0.126 nan 8.230 nan 0.000 0.432 532 V N -1.324 118.581 119.914 -0.014 0.000 2.358 532 V HA -0.246 3.874 4.120 0.001 0.000 0.246 532 V C 2.739 178.811 176.094 -0.036 0.000 1.047 532 V CA 1.748 64.034 62.300 -0.023 0.000 1.035 532 V CB -0.555 31.260 31.823 -0.014 0.000 0.658 532 V HN 0.597 nan 8.190 nan 0.000 0.452 533 S N -0.568 115.113 115.700 -0.032 0.000 2.368 533 S HA -0.264 4.206 4.470 0.001 0.000 0.225 533 S C 2.080 176.655 174.600 -0.042 0.000 1.030 533 S CA 2.018 60.195 58.200 -0.038 0.000 0.999 533 S CB -0.220 62.956 63.200 -0.039 0.000 0.844 533 S HN 0.757 nan 8.310 nan 0.000 0.459 534 E N 0.407 120.590 120.200 -0.028 0.000 2.077 534 E HA -0.211 4.140 4.350 0.001 0.000 0.193 534 E C 2.160 178.726 176.600 -0.057 0.000 0.989 534 E CA 1.478 57.877 56.400 -0.001 0.000 0.800 534 E CB -0.342 29.372 29.700 0.023 0.000 0.746 534 E HN 0.681 nan 8.360 nan 0.000 0.452 535 M N 0.449 119.999 119.600 -0.083 0.000 2.086 535 M HA -0.206 4.274 4.480 0.001 0.000 0.261 535 M C 1.763 177.936 176.300 -0.211 0.000 1.067 535 M CA 1.940 57.147 55.300 -0.156 0.000 1.116 535 M CB -0.035 32.486 32.600 -0.131 0.000 1.348 535 M HN 0.088 nan 8.290 nan 0.000 0.407 536 E N -0.007 120.105 120.200 -0.146 0.000 2.110 536 E HA -0.242 4.109 4.350 0.001 0.000 0.193 536 E C 1.901 178.413 176.600 -0.146 0.000 0.988 536 E CA 1.629 57.946 56.400 -0.138 0.000 0.804 536 E CB -0.262 29.391 29.700 -0.078 0.000 0.745 536 E HN 0.472 nan 8.360 nan 0.000 0.458 537 M N 0.251 119.770 119.600 -0.135 0.000 2.175 537 M HA -0.094 4.386 4.480 0.001 0.000 0.264 537 M C 1.975 178.109 176.300 -0.276 0.000 1.063 537 M CA 1.571 56.776 55.300 -0.157 0.000 1.119 537 M CB -0.020 32.517 32.600 -0.105 0.000 1.377 537 M HN 0.064 nan 8.290 nan 0.000 0.415 538 M N -0.784 118.616 119.600 -0.333 0.000 2.159 538 M HA -0.245 4.235 4.480 0.001 0.000 0.263 538 M C 1.932 178.052 176.300 -0.301 0.000 1.063 538 M CA 1.610 56.668 55.300 -0.402 0.000 1.110 538 M CB -0.458 31.933 32.600 -0.348 0.000 1.374 538 M HN 0.166 nan 8.290 nan 0.000 0.411 539 K N 0.104 120.311 120.400 -0.321 0.000 2.097 539 K HA -0.136 4.184 4.320 0.001 0.000 0.206 539 K C 2.014 178.578 176.600 -0.059 0.000 1.049 539 K CA 1.381 57.529 56.287 -0.231 0.000 0.933 539 K CB -0.230 32.099 32.500 -0.285 0.000 0.717 539 K HN 0.385 nan 8.250 nan 0.000 0.442 540 M N 0.890 120.437 119.600 -0.089 0.000 2.132 540 M HA -0.121 4.360 4.480 0.001 0.000 0.263 540 M C 1.886 178.160 176.300 -0.043 0.000 1.065 540 M CA 1.547 56.820 55.300 -0.045 0.000 1.122 540 M CB 0.002 32.570 32.600 -0.054 0.000 1.365 540 M HN 0.060 nan 8.290 nan 0.000 0.411 541 I N 0.685 121.197 120.570 -0.097 0.000 2.226 541 I HA -0.068 4.102 4.170 0.001 0.000 0.245 541 I C 1.413 177.591 176.117 0.102 0.000 1.100 541 I CA 1.013 62.271 61.300 -0.071 0.000 1.374 541 I CB -0.887 36.999 38.000 -0.191 0.000 1.057 541 I HN 0.645 nan 8.210 nan 0.000 0.413 542 G N 0.853 109.709 108.800 0.094 0.000 2.698 542 G HA2 -0.189 3.772 3.960 0.001 0.000 0.225 542 G HA3 -0.189 3.772 3.960 0.001 0.000 0.225 542 G C -0.449 174.552 174.900 0.168 0.000 1.345 542 G CA -0.657 44.551 45.100 0.180 0.000 0.871 542 G HN 0.121 nan 8.290 nan 0.000 0.540 543 K N 0.565 121.039 120.400 0.124 0.000 2.143 543 K HA 0.575 4.895 4.320 0.001 0.000 0.272 543 K C -0.659 175.875 176.600 -0.111 0.000 1.001 543 K CA -0.453 55.854 56.287 0.033 0.000 0.915 543 K CB 0.927 33.439 32.500 0.021 0.000 1.047 543 K HN 0.879 nan 8.250 nan 0.000 0.458 544 H N 2.495 121.421 119.070 -0.241 0.000 3.085 544 H HA 0.088 4.644 4.556 0.001 0.000 0.356 544 H C 0.020 175.227 175.328 -0.200 0.000 1.178 544 H CA -0.331 55.480 56.048 -0.395 0.000 1.214 544 H CB 1.884 31.228 29.762 -0.697 0.000 1.881 544 H HN 0.520 nan 8.280 nan 0.000 0.538 545 K N 2.542 122.580 120.400 -0.603 0.000 2.160 545 K HA -0.105 4.216 4.320 0.001 0.000 0.206 545 K C 0.332 176.908 176.600 -0.039 0.000 1.047 545 K CA 1.921 58.038 56.287 -0.283 0.000 0.930 545 K CB -0.010 32.285 32.500 -0.341 0.000 0.720 545 K HN 0.541 nan 8.250 nan 0.000 0.450 546 N N -0.523 118.329 118.700 0.253 0.000 2.321 546 N HA 0.266 5.006 4.740 0.001 0.000 0.242 546 N C -1.042 174.565 175.510 0.162 0.000 1.141 546 N CA -0.098 53.066 53.050 0.189 0.000 0.864 546 N CB 0.658 39.237 38.487 0.154 0.000 1.100 546 N HN 0.040 nan 8.380 nan 0.000 0.510 547 I N 0.631 121.304 120.570 0.172 0.000 2.533 547 I HA 0.273 4.444 4.170 0.001 0.000 0.290 547 I C -0.563 175.637 176.117 0.139 0.000 1.056 547 I CA -1.218 60.195 61.300 0.188 0.000 1.057 547 I CB 2.039 40.156 38.000 0.195 0.000 1.240 547 I HN -0.064 nan 8.210 nan 0.000 0.423 548 I N 5.680 126.352 120.570 0.171 0.000 2.741 548 I HA -0.110 4.061 4.170 0.001 0.000 0.288 548 I C 0.393 176.563 176.117 0.088 0.000 1.192 548 I CA 0.656 62.024 61.300 0.113 0.000 1.426 548 I CB -0.074 38.005 38.000 0.132 0.000 1.367 548 I HN 0.528 nan 8.210 nan 0.000 0.563 549 N N 5.646 124.379 118.700 0.054 0.000 2.514 549 N HA 0.271 5.011 4.740 0.001 0.000 0.277 549 N C -1.008 174.530 175.510 0.047 0.000 1.126 549 N CA -0.482 52.598 53.050 0.050 0.000 0.978 549 N CB 0.680 39.197 38.487 0.050 0.000 1.106 549 N HN 0.532 nan 8.380 nan 0.000 0.461 550 L N 4.294 125.537 121.223 0.032 0.000 2.331 550 L HA 0.299 4.640 4.340 0.001 0.000 0.278 550 L C 0.154 177.139 176.870 0.192 0.000 1.106 550 L CA 0.371 55.204 54.840 -0.012 0.000 0.824 550 L CB 0.519 42.408 42.059 -0.282 0.000 1.142 550 L HN 0.741 nan 8.230 nan 0.000 0.443 551 L N 4.459 125.778 121.223 0.159 0.000 2.470 551 L HA 0.551 4.892 4.340 0.001 0.000 0.219 551 L C 0.962 178.007 176.870 0.292 0.000 1.071 551 L CA 0.412 55.369 54.840 0.194 0.000 0.850 551 L CB -0.044 42.023 42.059 0.012 0.000 1.040 551 L HN 0.853 nan 8.230 nan 0.000 0.475 552 G N -0.517 108.437 108.800 0.256 0.000 2.317 552 G HA2 0.582 4.543 3.960 0.001 0.000 0.293 552 G HA3 0.582 4.543 3.960 0.001 0.000 0.293 552 G C -2.202 172.805 174.900 0.179 0.000 1.287 552 G CA 0.043 45.348 45.100 0.341 0.000 0.850 552 G HN 0.130 nan 8.290 nan 0.000 0.515 553 A N -1.788 121.173 122.820 0.234 0.000 2.612 553 A HA 0.679 4.999 4.320 0.001 0.000 0.293 553 A C -1.107 176.605 177.584 0.214 0.000 1.075 553 A CA -0.178 51.963 52.037 0.174 0.000 0.680 553 A CB 1.174 20.225 19.000 0.085 0.000 1.279 553 A HN 1.764 nan 8.150 nan 0.000 0.411 554 C N 1.838 121.247 119.300 0.181 0.000 2.291 554 C HA 0.614 5.075 4.460 0.001 0.000 0.322 554 C C 1.512 176.489 174.990 -0.022 0.000 1.205 554 C CA 0.315 59.397 59.018 0.105 0.000 1.495 554 C CB -0.243 27.586 27.740 0.148 0.000 2.127 554 C HN 0.991 nan 8.230 nan 0.000 0.452 555 T N -1.331 113.202 114.554 -0.034 0.000 2.975 555 T HA 0.134 4.485 4.350 0.001 0.000 0.257 555 T C 0.327 174.946 174.700 -0.134 0.000 1.003 555 T CA 0.189 62.247 62.100 -0.069 0.000 0.932 555 T CB 0.213 69.074 68.868 -0.012 0.000 1.087 555 T HN 0.573 nan 8.240 nan 0.000 0.512 556 Q N 1.657 121.365 119.800 -0.153 0.000 2.235 556 Q HA 0.342 4.683 4.340 0.001 0.000 0.256 556 Q C -0.473 175.306 176.000 -0.369 0.000 0.951 556 Q CA -0.311 55.371 55.803 -0.201 0.000 0.890 556 Q CB 1.208 29.887 28.738 -0.097 0.000 1.279 556 Q HN 0.265 nan 8.270 nan 0.000 0.444 557 D N 0.507 120.605 120.400 -0.503 0.000 2.737 557 D HA -0.179 4.462 4.640 0.001 0.000 0.233 557 D C 0.276 176.096 176.300 -0.800 0.000 1.155 557 D CA 1.756 55.410 54.000 -0.576 0.000 0.667 557 D CB -1.022 39.660 40.800 -0.197 0.000 1.060 557 D HN 0.841 nan 8.370 nan 0.000 0.427 558 G N -1.365 106.577 108.800 -1.430 0.000 2.315 558 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 558 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 558 G C -3.108 171.470 174.900 -0.537 0.000 1.300 558 G CA -0.744 43.919 45.100 -0.728 0.000 0.843 558 G HN -0.010 nan 8.290 nan 0.000 0.527 559 P HA 0.320 nan 4.420 nan 0.000 0.269 559 P C -0.210 176.796 177.300 -0.489 0.000 1.209 559 P CA -0.271 62.652 63.100 -0.295 0.000 0.776 559 P CB 1.188 32.728 31.700 -0.267 0.000 0.876 560 L N 4.307 125.398 121.223 -0.220 0.000 2.410 560 L HA 0.191 4.531 4.340 0.001 0.000 0.273 560 L C -1.002 175.860 176.870 -0.014 0.000 1.144 560 L CA 0.146 54.907 54.840 -0.131 0.000 0.863 560 L CB -0.966 41.081 42.059 -0.018 0.000 1.140 560 L HN 0.178 nan 8.230 nan 0.000 0.463 561 Y N 4.585 124.893 120.300 0.013 0.000 2.331 561 Y HA 0.501 5.052 4.550 0.001 0.000 0.334 561 Y C -0.277 175.630 175.900 0.011 0.000 0.960 561 Y CA -1.245 56.866 58.100 0.018 0.000 1.130 561 Y CB 1.860 40.341 38.460 0.036 0.000 1.164 561 Y HN 0.272 nan 8.280 nan 0.000 0.458 562 V N 6.054 126.062 119.914 0.157 0.000 2.347 562 V HA 0.402 4.523 4.120 0.001 0.000 0.280 562 V C 0.017 176.133 176.094 0.036 0.000 1.021 562 V CA -0.725 61.612 62.300 0.062 0.000 0.847 562 V CB 1.065 32.901 31.823 0.020 0.000 0.990 562 V HN 0.542 nan 8.190 nan 0.000 0.444 563 I N 6.544 127.124 120.570 0.016 0.000 2.315 563 I HA 0.574 4.744 4.170 0.001 0.000 0.291 563 I C -0.027 176.077 176.117 -0.022 0.000 1.006 563 I CA -0.466 60.816 61.300 -0.030 0.000 1.265 563 I CB 1.494 39.432 38.000 -0.104 0.000 1.387 563 I HN 0.536 nan 8.210 nan 0.000 0.475 564 V N 1.883 121.791 119.914 -0.010 0.000 3.141 564 V HA 0.515 4.636 4.120 0.001 0.000 0.312 564 V C -0.188 175.925 176.094 0.032 0.000 1.157 564 V CA -0.998 61.311 62.300 0.014 0.000 1.041 564 V CB 1.791 33.630 31.823 0.027 0.000 1.071 564 V HN 0.804 nan 8.190 nan 0.000 0.441 565 E N 0.974 121.198 120.200 0.040 0.000 2.502 565 E HA 0.015 4.366 4.350 0.001 0.000 0.261 565 E C -1.425 175.225 176.600 0.084 0.000 0.974 565 E CA -0.127 56.304 56.400 0.052 0.000 0.936 565 E CB 0.361 30.079 29.700 0.030 0.000 0.926 565 E HN 0.777 nan 8.360 nan 0.000 0.459 566 Y N 3.383 123.668 120.300 -0.025 0.000 2.327 566 Y HA 0.425 4.976 4.550 0.001 0.000 0.336 566 Y C -0.738 175.149 175.900 -0.022 0.000 1.035 566 Y CA -0.814 57.272 58.100 -0.025 0.000 1.165 566 Y CB 1.068 39.511 38.460 -0.028 0.000 1.181 566 Y HN 0.464 nan 8.280 nan 0.000 0.494 567 A N 4.615 127.054 122.820 -0.635 0.000 2.316 567 A HA 0.381 4.702 4.320 0.001 0.000 0.324 567 A C 0.883 177.967 177.584 -0.834 0.000 1.375 567 A CA -0.036 51.669 52.037 -0.553 0.000 0.882 567 A CB -0.201 18.626 19.000 -0.289 0.000 1.152 567 A HN 0.994 nan 8.150 nan 0.000 0.512 568 S N 2.316 117.531 115.700 -0.808 0.000 2.442 568 S HA -0.142 4.328 4.470 0.001 0.000 0.236 568 S C 1.132 175.616 174.600 -0.192 0.000 1.007 568 S CA 1.318 59.218 58.200 -0.500 0.000 0.965 568 S CB -0.248 62.880 63.200 -0.120 0.000 0.773 568 S HN 0.687 nan 8.310 nan 0.000 0.504 569 K N 1.488 121.789 120.400 -0.165 0.000 2.404 569 K HA 0.335 4.656 4.320 0.001 0.000 0.194 569 K C 1.261 177.849 176.600 -0.020 0.000 1.023 569 K CA 0.315 56.581 56.287 -0.034 0.000 1.094 569 K CB -0.072 32.431 32.500 0.005 0.000 0.841 569 K HN 0.528 nan 8.250 nan 0.000 0.523 570 G N 2.709 111.453 108.800 -0.094 0.000 2.642 570 G HA2 -0.308 3.653 3.960 0.001 0.000 0.231 570 G HA3 -0.308 3.653 3.960 0.001 0.000 0.231 570 G C -0.513 174.352 174.900 -0.060 0.000 1.338 570 G CA -0.228 44.840 45.100 -0.053 0.000 0.883 570 G HN 0.537 nan 8.290 nan 0.000 0.570 571 N N -0.555 118.131 118.700 -0.024 0.000 2.467 571 N HA 0.453 5.193 4.740 0.001 0.000 0.262 571 N C 1.336 176.850 175.510 0.006 0.000 1.234 571 N CA 0.036 53.069 53.050 -0.029 0.000 0.952 571 N CB 0.973 39.447 38.487 -0.021 0.000 1.158 571 N HN 1.013 nan 8.380 nan 0.000 0.463 572 L N 0.545 121.759 121.223 -0.015 0.000 2.083 572 L HA -0.051 4.289 4.340 0.001 0.000 0.209 572 L C 2.451 179.383 176.870 0.102 0.000 1.083 572 L CA 1.659 56.518 54.840 0.031 0.000 0.752 572 L CB -0.766 41.284 42.059 -0.014 0.000 0.899 572 L HN 0.826 nan 8.230 nan 0.000 0.433 573 R N -0.714 119.829 120.500 0.072 0.000 2.070 573 R HA -0.165 4.176 4.340 0.001 0.000 0.233 573 R C 2.024 178.369 176.300 0.076 0.000 1.137 573 R CA 1.698 57.846 56.100 0.081 0.000 0.945 573 R CB -0.189 30.160 30.300 0.083 0.000 0.845 573 R HN 0.353 nan 8.270 nan 0.000 0.430 574 E N -0.105 120.140 120.200 0.074 0.000 2.106 574 E HA -0.209 4.142 4.350 0.001 0.000 0.192 574 E C 1.673 178.320 176.600 0.077 0.000 0.984 574 E CA 0.989 57.426 56.400 0.061 0.000 0.806 574 E CB -0.569 29.162 29.700 0.052 0.000 0.750 574 E HN 0.482 nan 8.360 nan 0.000 0.458 575 Y N 1.495 121.780 120.300 -0.025 0.000 2.128 575 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 575 Y C 2.126 178.004 175.900 -0.036 0.000 1.154 575 Y CA 1.560 59.640 58.100 -0.034 0.000 1.149 575 Y CB -0.315 38.120 38.460 -0.043 0.000 0.976 575 Y HN -0.058 nan 8.280 nan 0.000 0.505 576 L N -0.331 120.907 121.223 0.024 0.000 2.072 576 L HA -0.165 4.176 4.340 0.001 0.000 0.205 576 L C 2.603 179.408 176.870 -0.108 0.000 1.079 576 L CA 1.348 56.134 54.840 -0.090 0.000 0.752 576 L CB -0.509 41.547 42.059 -0.005 0.000 0.906 576 L HN 0.104 nan 8.230 nan 0.000 0.436 577 R N 0.104 120.574 120.500 -0.050 0.000 2.120 577 R HA -0.097 4.244 4.340 0.001 0.000 0.234 577 R C 2.195 178.455 176.300 -0.066 0.000 1.123 577 R CA 1.241 57.316 56.100 -0.043 0.000 0.975 577 R CB -0.372 29.924 30.300 -0.007 0.000 0.866 577 R HN 0.322 nan 8.270 nan 0.000 0.446 578 A N 0.714 123.480 122.820 -0.090 0.000 2.206 578 A HA -0.011 4.310 4.320 0.001 0.000 0.211 578 A C 1.211 178.710 177.584 -0.143 0.000 1.158 578 A CA 0.548 52.526 52.037 -0.097 0.000 0.761 578 A CB 0.094 19.044 19.000 -0.085 0.000 0.801 578 A HN 0.169 nan 8.150 nan 0.000 0.473 579 R N -0.379 120.003 120.500 -0.196 0.000 2.700 579 R HA 0.232 4.573 4.340 0.001 0.000 0.399 579 R C -0.110 176.104 176.300 -0.143 0.000 1.115 579 R CA -0.292 55.684 56.100 -0.206 0.000 1.058 579 R CB 0.557 30.642 30.300 -0.358 0.000 1.389 579 R HN 0.309 nan 8.270 nan 0.000 0.582 580 R N 0.856 121.294 120.500 -0.103 0.000 2.583 580 R HA 0.379 4.719 4.340 0.001 0.000 0.268 580 R C -1.848 174.419 176.300 -0.056 0.000 1.101 580 R CA -0.832 55.224 56.100 -0.073 0.000 1.180 580 R CB 0.024 30.289 30.300 -0.058 0.000 1.128 580 R HN 0.002 nan 8.270 nan 0.000 0.568 581 P HA 0.285 nan 4.420 nan 0.000 0.282 581 P C -2.288 174.996 177.300 -0.028 0.000 1.259 581 P CA -1.131 61.950 63.100 -0.032 0.000 0.826 581 P CB -0.011 31.676 31.700 -0.023 0.000 1.064 598 M N 2.616 122.162 119.600 -0.090 0.000 2.217 598 M HA 0.505 4.986 4.480 0.001 0.000 0.354 598 M C 0.766 177.053 176.300 -0.021 0.000 1.225 598 M CA -0.109 55.149 55.300 -0.069 0.000 1.137 598 M CB 0.672 33.215 32.600 -0.094 0.000 1.576 598 M HN 1.102 nan 8.290 nan 0.000 0.461 599 T N -1.197 113.358 114.554 0.001 0.000 2.952 599 T HA 0.424 4.775 4.350 0.001 0.000 0.286 599 T C 0.794 175.543 174.700 0.082 0.000 1.024 599 T CA -0.777 61.354 62.100 0.052 0.000 1.029 599 T CB 1.211 70.111 68.868 0.053 0.000 1.094 599 T HN 0.515 nan 8.240 nan 0.000 0.515 600 F N 1.395 121.356 119.950 0.020 0.000 2.126 600 F HA 0.007 4.535 4.527 0.001 0.000 0.299 600 F C 2.413 178.254 175.800 0.069 0.000 1.096 600 F CA 1.713 59.748 58.000 0.060 0.000 1.255 600 F CB -0.175 38.866 39.000 0.069 0.000 0.997 600 F HN 0.619 nan 8.300 nan 0.000 0.479 601 K N 0.615 121.026 120.400 0.019 0.000 2.103 601 K HA -0.204 4.116 4.320 0.001 0.000 0.207 601 K C 1.556 178.083 176.600 -0.121 0.000 1.048 601 K CA 1.989 58.233 56.287 -0.072 0.000 0.930 601 K CB -0.693 31.830 32.500 0.038 0.000 0.716 601 K HN 0.300 nan 8.250 nan 0.000 0.444 602 D N 1.028 121.380 120.400 -0.080 0.000 2.144 602 D HA -0.131 4.510 4.640 0.001 0.000 0.199 602 D C 2.092 178.309 176.300 -0.138 0.000 0.984 602 D CA 0.840 54.800 54.000 -0.066 0.000 0.834 602 D CB -0.114 40.670 40.800 -0.026 0.000 0.955 602 D HN 0.249 nan 8.370 nan 0.000 0.465 603 L N 0.339 121.409 121.223 -0.255 0.000 2.056 603 L HA -0.116 4.225 4.340 0.001 0.000 0.207 603 L C 2.523 179.127 176.870 -0.444 0.000 1.078 603 L CA 0.565 55.133 54.840 -0.454 0.000 0.749 603 L CB -0.405 41.250 42.059 -0.673 0.000 0.901 603 L HN -0.068 nan 8.230 nan 0.000 0.433 604 V N -1.058 118.654 119.914 -0.338 0.000 2.427 604 V HA -0.253 3.868 4.120 0.001 0.000 0.248 604 V C 2.693 178.784 176.094 -0.006 0.000 1.051 604 V CA 1.901 64.135 62.300 -0.109 0.000 1.048 604 V CB -0.229 31.488 31.823 -0.176 0.000 0.666 604 V HN 0.434 nan 8.190 nan 0.000 0.456 605 S N -1.103 114.577 115.700 -0.033 0.000 2.368 605 S HA -0.225 4.246 4.470 0.001 0.000 0.224 605 S C 2.109 176.763 174.600 0.090 0.000 1.029 605 S CA 1.957 60.195 58.200 0.063 0.000 0.988 605 S CB -0.511 62.706 63.200 0.029 0.000 0.838 605 S HN 0.667 nan 8.310 nan 0.000 0.462 606 C N 1.177 120.475 119.300 -0.003 0.000 2.413 606 C HA -0.056 4.405 4.460 0.001 0.000 0.276 606 C C 2.890 177.898 174.990 0.030 0.000 1.236 606 C CA 1.550 60.557 59.018 -0.017 0.000 1.735 606 C CB -1.790 25.901 27.740 -0.083 0.000 2.031 606 C HN 0.665 nan 8.230 nan 0.000 0.474 607 T N -0.329 114.244 114.554 0.033 0.000 2.746 607 T HA -0.213 4.138 4.350 0.001 0.000 0.267 607 T C 1.581 176.468 174.700 0.312 0.000 1.039 607 T CA 1.873 64.069 62.100 0.160 0.000 1.142 607 T CB -0.510 68.475 68.868 0.195 0.000 0.866 607 T HN 0.651 nan 8.240 nan 0.000 0.444 608 Y N 2.024 122.407 120.300 0.139 0.000 2.145 608 Y HA -0.183 4.367 4.550 0.001 0.000 0.286 608 Y C 2.522 178.489 175.900 0.111 0.000 1.145 608 Y CA 1.369 59.545 58.100 0.127 0.000 1.148 608 Y CB -0.550 37.955 38.460 0.075 0.000 0.981 608 Y HN 0.239 nan 8.280 nan 0.000 0.507 609 Q N -0.084 119.705 119.800 -0.019 0.000 2.096 609 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 609 Q C 2.304 178.260 176.000 -0.072 0.000 0.982 609 Q CA 2.136 57.875 55.803 -0.107 0.000 0.850 609 Q CB -0.310 28.428 28.738 0.000 0.000 0.901 609 Q HN 0.518 nan 8.270 nan 0.000 0.422 610 L N -0.123 121.127 121.223 0.045 0.000 2.109 610 L HA -0.122 4.219 4.340 0.001 0.000 0.207 610 L C 2.470 179.385 176.870 0.076 0.000 1.086 610 L CA 0.753 55.663 54.840 0.116 0.000 0.760 610 L CB -0.512 41.688 42.059 0.236 0.000 0.910 610 L HN 0.200 nan 8.230 nan 0.000 0.437 611 A N 0.109 122.966 122.820 0.062 0.000 1.902 611 A HA -0.178 4.142 4.320 0.001 0.000 0.217 611 A C 2.416 179.834 177.584 -0.277 0.000 1.181 611 A CA 1.285 53.168 52.037 -0.256 0.000 0.623 611 A CB -0.399 18.520 19.000 -0.134 0.000 0.818 611 A HN 0.294 nan 8.150 nan 0.000 0.443 612 R N -0.927 119.403 120.500 -0.284 0.000 2.081 612 R HA -0.105 4.235 4.340 0.001 0.000 0.235 612 R C 2.420 178.569 176.300 -0.252 0.000 1.131 612 R CA 1.182 57.134 56.100 -0.246 0.000 0.960 612 R CB -0.698 29.438 30.300 -0.273 0.000 0.856 612 R HN 0.535 nan 8.270 nan 0.000 0.436 613 G N 1.034 109.694 108.800 -0.234 0.000 2.418 613 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 613 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 613 G C 1.431 176.142 174.900 -0.315 0.000 1.158 613 G CA 0.496 45.412 45.100 -0.306 0.000 0.771 613 G HN 0.070 nan 8.290 nan 0.000 0.545 614 M N 0.487 119.830 119.600 -0.428 0.000 2.200 614 M HA 0.042 4.522 4.480 0.001 0.000 0.265 614 M C 2.258 178.121 176.300 -0.729 0.000 1.066 614 M CA 1.015 55.866 55.300 -0.749 0.000 1.127 614 M CB -1.005 30.709 32.600 -1.476 0.000 1.379 614 M HN 0.489 nan 8.290 nan 0.000 0.420 615 E N -0.353 119.547 120.200 -0.500 0.000 2.085 615 E HA -0.264 4.087 4.350 0.001 0.000 0.194 615 E C 2.058 178.555 176.600 -0.172 0.000 0.994 615 E CA 1.398 57.676 56.400 -0.203 0.000 0.801 615 E CB -0.252 29.402 29.700 -0.076 0.000 0.743 615 E HN 0.532 nan 8.360 nan 0.000 0.453 616 Y N 0.948 121.057 120.300 -0.318 0.000 2.163 616 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 616 Y C 2.110 177.888 175.900 -0.203 0.000 1.136 616 Y CA 1.584 59.516 58.100 -0.279 0.000 1.147 616 Y CB -0.179 37.952 38.460 -0.549 0.000 0.987 616 Y HN 0.011 nan 8.280 nan 0.000 0.509 617 L N -0.066 120.999 121.223 -0.263 0.000 2.013 617 L HA -0.315 4.026 4.340 0.001 0.000 0.212 617 L C 2.788 179.540 176.870 -0.196 0.000 1.073 617 L CA 1.449 56.168 54.840 -0.201 0.000 0.753 617 L CB -0.976 41.072 42.059 -0.017 0.000 0.890 617 L HN 0.416 nan 8.230 nan 0.000 0.432 618 A N -0.223 122.464 122.820 -0.221 0.000 1.933 618 A HA -0.217 4.104 4.320 0.001 0.000 0.218 618 A C 2.458 179.847 177.584 -0.325 0.000 1.175 618 A CA 1.912 53.745 52.037 -0.339 0.000 0.628 618 A CB -0.663 18.055 19.000 -0.469 0.000 0.814 618 A HN 0.562 nan 8.150 nan 0.000 0.444 619 S N -1.127 114.405 115.700 -0.280 0.000 2.447 619 S HA -0.107 4.364 4.470 0.001 0.000 0.233 619 S C 1.460 175.930 174.600 -0.217 0.000 1.006 619 S CA 1.062 59.133 58.200 -0.215 0.000 0.957 619 S CB -0.218 62.871 63.200 -0.184 0.000 0.773 619 S HN 0.527 nan 8.310 nan 0.000 0.507 620 Q N 0.911 120.527 119.800 -0.305 0.000 2.365 620 Q HA 0.187 4.528 4.340 0.001 0.000 0.203 620 Q C -0.207 175.750 176.000 -0.071 0.000 0.929 620 Q CA 0.138 55.796 55.803 -0.243 0.000 0.948 620 Q CB -0.031 28.477 28.738 -0.382 0.000 1.043 620 Q HN 0.529 nan 8.270 nan 0.000 0.505 621 K N -0.718 119.693 120.400 0.017 0.000 3.117 621 K HA -0.174 4.146 4.320 0.001 0.000 0.269 621 K C -0.237 176.465 176.600 0.170 0.000 1.098 621 K CA 0.447 56.828 56.287 0.157 0.000 0.785 621 K CB -2.715 29.842 32.500 0.095 0.000 1.242 621 K HN 0.355 nan 8.250 nan 0.000 0.491 622 C N 1.100 120.519 119.300 0.198 0.000 2.417 622 C HA 0.769 5.230 4.460 0.001 0.000 0.324 622 C C 0.387 175.536 174.990 0.265 0.000 1.240 622 C CA -1.052 58.063 59.018 0.163 0.000 1.632 622 C CB 0.323 28.116 27.740 0.089 0.000 2.241 622 C HN 0.395 nan 8.230 nan 0.000 0.499 623 I N 4.583 125.256 120.570 0.172 0.000 2.378 623 I HA 0.374 4.544 4.170 0.001 0.000 0.291 623 I C 1.057 177.248 176.117 0.123 0.000 0.992 623 I CA -0.416 61.011 61.300 0.211 0.000 1.154 623 I CB 1.087 39.182 38.000 0.160 0.000 1.315 623 I HN 0.786 nan 8.210 nan 0.000 0.448 624 H N 6.770 125.903 119.070 0.106 0.000 2.317 624 H HA 0.053 4.610 4.556 0.001 0.000 0.304 624 H C 0.952 176.201 175.328 -0.132 0.000 1.067 624 H CA 1.884 57.945 56.048 0.022 0.000 1.352 624 H CB 0.418 30.203 29.762 0.039 0.000 1.398 624 H HN 0.799 nan 8.280 nan 0.000 0.510 625 R N -0.770 119.742 120.500 0.019 0.000 3.862 625 R HA -0.186 4.154 4.340 0.001 0.000 0.470 625 R C -0.332 175.999 176.300 0.052 0.000 0.879 625 R CA 1.362 57.312 56.100 -0.250 0.000 1.508 625 R CB -1.538 28.383 30.300 -0.632 0.000 2.170 625 R HN 0.337 nan 8.270 nan 0.000 0.496 626 D N 0.404 120.974 120.400 0.283 0.000 2.908 626 D HA 0.157 4.798 4.640 0.001 0.000 0.361 626 D C -1.094 175.252 176.300 0.075 0.000 1.416 626 D CA -0.383 53.699 54.000 0.137 0.000 0.796 626 D CB 0.353 41.148 40.800 -0.009 0.000 1.185 626 D HN 0.027 nan 8.370 nan 0.000 0.451 627 L N 2.217 123.434 121.223 -0.011 0.000 2.433 627 L HA 0.426 4.766 4.340 0.001 0.000 0.284 627 L C -0.033 176.754 176.870 -0.138 0.000 1.120 627 L CA 0.511 55.220 54.840 -0.219 0.000 0.879 627 L CB 0.068 42.081 42.059 -0.076 0.000 1.232 627 L HN 0.214 nan 8.230 nan 0.000 0.454 628 T N 0.941 115.328 114.554 -0.279 0.000 2.883 628 T HA 0.684 5.035 4.350 0.001 0.000 0.296 628 T C 0.874 175.506 174.700 -0.114 0.000 1.117 628 T CA -0.296 61.586 62.100 -0.364 0.000 1.006 628 T CB 1.364 69.671 68.868 -0.935 0.000 1.191 628 T HN 0.410 nan 8.240 nan 0.000 0.508 629 A N 0.692 123.540 122.820 0.046 0.000 1.933 629 A HA -0.001 4.320 4.320 0.001 0.000 0.218 629 A C 2.349 179.922 177.584 -0.019 0.000 1.175 629 A CA 1.150 53.214 52.037 0.045 0.000 0.628 629 A CB -0.777 18.300 19.000 0.129 0.000 0.814 629 A HN 0.857 nan 8.150 nan 0.000 0.444 630 R N -0.375 120.092 120.500 -0.056 0.000 2.193 630 R HA -0.071 4.269 4.340 0.001 0.000 0.229 630 R C 0.639 176.882 176.300 -0.096 0.000 1.110 630 R CA 1.417 57.475 56.100 -0.070 0.000 0.988 630 R CB -0.338 29.903 30.300 -0.098 0.000 0.871 630 R HN 0.656 nan 8.270 nan 0.000 0.458 631 N N -0.076 118.543 118.700 -0.135 0.000 2.276 631 N HA 0.079 4.820 4.740 0.001 0.000 0.212 631 N C -1.098 174.337 175.510 -0.126 0.000 1.127 631 N CA -0.326 52.644 53.050 -0.134 0.000 0.834 631 N CB 1.000 39.395 38.487 -0.154 0.000 1.014 631 N HN -0.130 nan 8.380 nan 0.000 0.491 632 V N 1.684 121.538 119.914 -0.100 0.000 2.495 632 V HA 0.425 4.545 4.120 0.001 0.000 0.298 632 V C -0.221 175.818 176.094 -0.090 0.000 1.031 632 V CA -0.709 61.536 62.300 -0.091 0.000 0.871 632 V CB 2.183 33.959 31.823 -0.079 0.000 0.988 632 V HN 0.098 nan 8.190 nan 0.000 0.432 633 L N 4.365 125.530 121.223 -0.097 0.000 2.330 633 L HA 0.753 5.093 4.340 0.001 0.000 0.271 633 L C -0.843 175.920 176.870 -0.179 0.000 1.013 633 L CA -0.952 53.814 54.840 -0.122 0.000 0.816 633 L CB 2.241 44.239 42.059 -0.102 0.000 1.287 633 L HN 0.335 nan 8.230 nan 0.000 0.435 634 V N -0.232 119.536 119.914 -0.243 0.000 2.487 634 V HA 0.395 4.516 4.120 0.001 0.000 0.298 634 V C 0.296 176.228 176.094 -0.269 0.000 1.028 634 V CA -0.716 61.378 62.300 -0.343 0.000 0.860 634 V CB 1.702 33.115 31.823 -0.684 0.000 0.991 634 V HN 0.912 nan 8.190 nan 0.000 0.427 635 T N 0.347 114.771 114.554 -0.216 0.000 2.788 635 T HA 0.256 4.607 4.350 0.001 0.000 0.280 635 T C 1.044 175.665 174.700 -0.131 0.000 0.984 635 T CA 0.046 62.042 62.100 -0.172 0.000 0.972 635 T CB 1.204 70.001 68.868 -0.119 0.000 1.039 635 T HN 0.640 nan 8.240 nan 0.000 0.530 636 E N 0.652 120.797 120.200 -0.092 0.000 2.160 636 E HA -0.155 4.196 4.350 0.001 0.000 0.195 636 E C 1.311 177.900 176.600 -0.019 0.000 0.991 636 E CA 1.386 57.764 56.400 -0.037 0.000 0.810 636 E CB -0.388 29.307 29.700 -0.008 0.000 0.742 636 E HN 0.611 nan 8.360 nan 0.000 0.466 637 N N 1.248 119.929 118.700 -0.031 0.000 2.362 637 N HA 0.003 4.744 4.740 0.001 0.000 0.204 637 N C -0.527 174.967 175.510 -0.027 0.000 1.166 637 N CA 0.370 53.409 53.050 -0.019 0.000 0.831 637 N CB 0.054 38.530 38.487 -0.019 0.000 1.008 637 N HN 0.179 nan 8.380 nan 0.000 0.472 638 N N -0.553 118.115 118.700 -0.054 0.000 2.747 638 N HA -0.147 4.594 4.740 0.001 0.000 0.249 638 N C -0.740 174.698 175.510 -0.120 0.000 1.107 638 N CA 0.376 53.369 53.050 -0.095 0.000 0.707 638 N CB -1.680 36.815 38.487 0.013 0.000 1.054 638 N HN 0.035 nan 8.380 nan 0.000 0.555 639 V N 1.439 121.284 119.914 -0.115 0.000 2.546 639 V HA 0.257 4.378 4.120 0.001 0.000 0.284 639 V C 1.036 177.054 176.094 -0.127 0.000 1.050 639 V CA -0.305 61.939 62.300 -0.093 0.000 0.981 639 V CB 1.468 33.249 31.823 -0.069 0.000 0.990 639 V HN 0.103 nan 8.190 nan 0.000 0.474 640 M N 5.407 124.948 119.600 -0.099 0.000 2.185 640 M HA 0.402 4.883 4.480 0.001 0.000 0.357 640 M C -0.245 176.020 176.300 -0.058 0.000 1.260 640 M CA -0.159 55.079 55.300 -0.103 0.000 1.124 640 M CB 0.767 33.326 32.600 -0.068 0.000 1.600 640 M HN 0.449 nan 8.290 nan 0.000 0.467 641 K N 4.543 124.906 120.400 -0.062 0.000 2.502 641 K HA 0.540 4.861 4.320 0.001 0.000 0.254 641 K C -0.627 175.972 176.600 -0.000 0.000 0.947 641 K CA -0.482 55.798 56.287 -0.012 0.000 0.834 641 K CB 1.881 34.368 32.500 -0.020 0.000 1.112 641 K HN 0.672 nan 8.250 nan 0.000 0.427 642 I N 2.368 122.965 120.570 0.045 0.000 2.556 642 I HA 0.143 4.314 4.170 0.001 0.000 0.284 642 I C 0.637 176.790 176.117 0.059 0.000 1.114 642 I CA 0.221 61.528 61.300 0.011 0.000 1.418 642 I CB 0.938 38.964 38.000 0.044 0.000 1.394 642 I HN 0.648 nan 8.210 nan 0.000 0.552 643 A N 3.699 126.454 122.820 -0.109 0.000 2.486 643 A HA 0.606 4.927 4.320 0.001 0.000 0.277 643 A C -0.728 176.625 177.584 -0.385 0.000 1.282 643 A CA -0.621 51.344 52.037 -0.119 0.000 0.784 643 A CB 0.605 19.588 19.000 -0.028 0.000 1.350 643 A HN 0.760 nan 8.150 nan 0.000 0.454 644 D N -1.296 118.967 120.400 -0.229 0.000 3.133 644 D HA -0.152 4.489 4.640 0.001 0.000 0.239 644 D C -0.563 175.442 176.300 -0.491 0.000 1.136 644 D CA 0.832 54.691 54.000 -0.235 0.000 0.898 644 D CB -1.364 39.339 40.800 -0.162 0.000 0.959 644 D HN 0.421 nan 8.370 nan 0.000 0.415 645 F N -0.268 119.583 119.950 -0.165 0.000 2.645 645 F HA 0.306 4.834 4.527 0.002 0.000 0.300 645 F C 2.292 177.950 175.800 -0.236 0.000 1.115 645 F CA -0.013 57.815 58.000 -0.287 0.000 1.355 645 F CB 0.461 39.350 39.000 -0.185 0.000 1.026 645 F HN 0.377 nan 8.300 nan 0.000 0.536 646 G N 0.076 108.819 108.800 -0.095 0.000 2.470 646 G HA2 -0.148 3.813 3.960 0.001 0.000 0.220 646 G HA3 -0.148 3.813 3.960 0.001 0.000 0.220 646 G C 1.429 176.257 174.900 -0.119 0.000 1.121 646 G CA 0.588 45.639 45.100 -0.081 0.000 0.766 646 G HN 0.416 nan 8.290 nan 0.000 0.553 647 L N 0.310 121.421 121.223 -0.187 0.000 2.640 647 L HA 0.404 4.744 4.340 0.001 0.000 0.230 647 L C 1.616 178.342 176.870 -0.240 0.000 1.123 647 L CA -0.460 54.260 54.840 -0.200 0.000 0.900 647 L CB 0.209 42.148 42.059 -0.199 0.000 1.146 647 L HN 0.182 nan 8.230 nan 0.000 0.484 648 A N 0.994 123.676 122.820 -0.230 0.000 2.406 648 A HA 0.488 4.809 4.320 0.001 0.000 0.243 648 A C 0.161 177.663 177.584 -0.137 0.000 1.082 648 A CA 0.150 52.079 52.037 -0.179 0.000 0.786 648 A CB 0.320 19.290 19.000 -0.050 0.000 1.029 648 A HN 0.302 nan 8.150 nan 0.000 0.495 649 R N 0.020 120.450 120.500 -0.116 0.000 2.795 649 R HA 0.369 4.710 4.340 0.001 0.000 0.275 649 R C -1.608 174.707 176.300 0.025 0.000 0.981 649 R CA -0.878 55.169 56.100 -0.090 0.000 0.917 649 R CB 1.700 31.854 30.300 -0.244 0.000 1.202 649 R HN 0.790 nan 8.270 nan 0.000 0.469 650 D N 2.690 123.141 120.400 0.085 0.000 2.347 650 D HA 0.149 4.789 4.640 0.001 0.000 0.235 650 D C 0.391 176.789 176.300 0.164 0.000 1.149 650 D CA -0.530 53.530 54.000 0.100 0.000 0.850 650 D CB 0.624 41.467 40.800 0.072 0.000 1.061 650 D HN 0.565 nan 8.370 nan 0.000 0.487 651 I N 0.566 121.218 120.570 0.136 0.000 3.805 651 I HA 0.367 4.538 4.170 0.001 0.000 0.337 651 I C 0.649 176.816 176.117 0.083 0.000 1.539 651 I CA -0.679 60.700 61.300 0.131 0.000 1.176 651 I CB -0.181 37.886 38.000 0.112 0.000 1.248 651 I HN 0.044 nan 8.210 nan 0.000 0.437 652 N N 2.109 120.850 118.700 0.069 0.000 2.104 652 N HA -0.161 4.580 4.740 0.001 0.000 0.190 652 N C 1.193 176.722 175.510 0.032 0.000 1.024 652 N CA 2.299 55.378 53.050 0.049 0.000 0.853 652 N CB -0.108 38.400 38.487 0.034 0.000 1.008 652 N HN 0.600 nan 8.380 nan 0.000 0.424 653 N N -1.745 116.964 118.700 0.014 0.000 2.419 653 N HA 0.205 4.946 4.740 0.001 0.000 0.216 653 N C -0.868 174.620 175.510 -0.036 0.000 1.118 653 N CA -0.047 52.998 53.050 -0.008 0.000 0.850 653 N CB 1.338 39.816 38.487 -0.015 0.000 1.292 653 N HN -0.040 nan 8.380 nan 0.000 0.467 654 I N 1.567 122.094 120.570 -0.072 0.000 2.530 654 I HA 0.166 4.336 4.170 0.001 0.000 0.297 654 I C -0.319 175.719 176.117 -0.131 0.000 1.011 654 I CA -0.571 60.625 61.300 -0.173 0.000 1.107 654 I CB 1.665 39.447 38.000 -0.363 0.000 1.285 654 I HN 0.137 nan 8.210 nan 0.000 0.436 655 D N 3.943 124.301 120.400 -0.070 0.000 2.433 655 D HA -0.008 4.632 4.640 0.001 0.000 0.211 655 D C 0.220 176.683 176.300 0.272 0.000 1.114 655 D CA -0.301 53.769 54.000 0.116 0.000 0.837 655 D CB -0.091 40.775 40.800 0.110 0.000 0.984 655 D HN 0.446 nan 8.370 nan 0.000 0.505 656 Y N -0.877 119.470 120.300 0.079 0.000 4.079 656 Y HA -0.303 4.248 4.550 0.001 0.000 0.223 656 Y C -0.156 175.786 175.900 0.070 0.000 1.155 656 Y CA -0.070 58.067 58.100 0.062 0.000 1.805 656 Y CB -3.066 35.417 38.460 0.038 0.000 1.571 656 Y HN 0.217 nan 8.280 nan 0.000 0.654 657 Y N 1.865 122.227 120.300 0.104 0.000 2.802 657 Y HA 0.175 4.725 4.550 0.001 0.000 0.333 657 Y C 1.281 177.222 175.900 0.068 0.000 1.244 657 Y CA 0.315 58.461 58.100 0.076 0.000 1.558 657 Y CB 0.204 38.687 38.460 0.038 0.000 1.233 657 Y HN 0.211 nan 8.280 nan 0.000 0.547 658 K N 2.086 122.066 120.400 -0.700 0.000 3.426 658 K HA -0.277 4.043 4.320 0.001 0.000 0.315 658 K C 0.365 176.849 176.600 -0.193 0.000 1.293 658 K CA 2.027 57.990 56.287 -0.539 0.000 0.955 658 K CB -1.208 30.868 32.500 -0.707 0.000 1.238 658 K HN 0.851 nan 8.250 nan 0.000 0.441 659 K N -2.053 118.306 120.400 -0.068 0.000 2.501 659 K HA 0.189 4.510 4.320 0.001 0.000 0.204 659 K C -0.115 176.521 176.600 0.059 0.000 1.067 659 K CA -0.071 56.227 56.287 0.018 0.000 1.060 659 K CB 1.222 33.763 32.500 0.068 0.000 0.873 659 K HN 0.007 nan 8.250 nan 0.000 0.540 660 T N 1.410 115.987 114.554 0.039 0.000 2.874 660 T HA 0.105 4.456 4.350 0.001 0.000 0.321 660 T C 0.908 175.605 174.700 -0.005 0.000 1.075 660 T CA -0.360 61.745 62.100 0.009 0.000 0.966 660 T CB 1.105 69.974 68.868 0.003 0.000 1.001 660 T HN 0.350 nan 8.240 nan 0.000 0.476 661 T N 2.150 116.693 114.554 -0.018 0.000 3.023 661 T HA 0.028 4.378 4.350 0.001 0.000 0.266 661 T C 1.049 175.740 174.700 -0.015 0.000 1.093 661 T CA 0.762 62.851 62.100 -0.018 0.000 1.129 661 T CB -0.652 68.204 68.868 -0.020 0.000 0.899 661 T HN 0.880 nan 8.240 nan 0.000 0.491 662 N N 0.492 119.179 118.700 -0.020 0.000 2.741 662 N HA -0.153 4.587 4.740 0.001 0.000 0.251 662 N C 0.897 176.403 175.510 -0.007 0.000 1.112 662 N CA 0.117 53.160 53.050 -0.012 0.000 0.750 662 N CB -1.396 37.112 38.487 0.036 0.000 1.119 662 N HN 0.606 nan 8.380 nan 0.000 0.561 663 G N -0.110 108.682 108.800 -0.013 0.000 2.679 663 G HA2 -0.173 3.788 3.960 0.001 0.000 0.212 663 G HA3 -0.173 3.788 3.960 0.001 0.000 0.212 663 G C 1.188 176.089 174.900 0.000 0.000 1.137 663 G CA 0.255 45.354 45.100 -0.001 0.000 0.787 663 G HN 0.373 nan 8.290 nan 0.000 0.534 664 R N -0.475 120.015 120.500 -0.017 0.000 2.468 664 R HA 0.319 4.659 4.340 0.001 0.000 0.280 664 R C -0.107 176.179 176.300 -0.024 0.000 0.963 664 R CA -0.208 55.879 56.100 -0.023 0.000 1.083 664 R CB 0.251 30.525 30.300 -0.042 0.000 1.200 664 R HN 0.263 nan 8.270 nan 0.000 0.541 665 L N 2.502 123.723 121.223 -0.003 0.000 2.343 665 L HA 0.414 4.754 4.340 0.001 0.000 0.275 665 L C -1.964 174.938 176.870 0.055 0.000 1.056 665 L CA -2.250 52.598 54.840 0.014 0.000 0.804 665 L CB 1.052 43.136 42.059 0.042 0.000 1.203 665 L HN -0.205 nan 8.230 nan 0.000 0.440 666 P HA 0.035 nan 4.420 nan 0.000 0.269 666 P C 0.933 178.387 177.300 0.256 0.000 1.252 666 P CA -0.163 63.022 63.100 0.141 0.000 0.780 666 P CB 1.190 32.905 31.700 0.026 0.000 0.829 667 V N 4.776 124.787 119.914 0.161 0.000 2.317 667 V HA -0.273 3.848 4.120 0.001 0.000 0.251 667 V C 2.299 178.415 176.094 0.037 0.000 1.065 667 V CA 1.970 64.299 62.300 0.048 0.000 1.049 667 V CB -1.007 30.765 31.823 -0.086 0.000 0.651 667 V HN 0.578 nan 8.190 nan 0.000 0.450 668 K N -1.551 118.936 120.400 0.145 0.000 2.515 668 K HA -0.113 4.207 4.320 0.001 0.000 0.196 668 K C 1.500 178.097 176.600 -0.005 0.000 1.038 668 K CA 0.893 57.164 56.287 -0.026 0.000 0.967 668 K CB -0.080 32.313 32.500 -0.179 0.000 0.780 668 K HN 0.609 nan 8.250 nan 0.000 0.483 669 W N 0.226 121.616 121.300 0.149 0.000 3.008 669 W HA 0.258 4.919 4.660 0.002 0.000 0.355 669 W C 0.014 176.704 176.519 0.285 0.000 1.095 669 W CA -0.497 57.001 57.345 0.256 0.000 1.738 669 W CB 0.300 29.883 29.460 0.204 0.000 1.091 669 W HN -0.038 nan 8.180 nan 0.000 0.574 670 M N 0.764 120.519 119.600 0.259 0.000 2.180 670 M HA 0.387 4.868 4.480 0.001 0.000 0.358 670 M C 0.612 176.546 176.300 -0.610 0.000 1.233 670 M CA -0.186 55.096 55.300 -0.030 0.000 1.114 670 M CB 1.287 33.845 32.600 -0.070 0.000 1.594 670 M HN -0.245 nan 8.290 nan 0.000 0.467 671 A N 4.717 127.045 122.820 -0.821 0.000 2.425 671 A HA 0.319 4.640 4.320 0.001 0.000 0.242 671 A C -1.870 175.130 177.584 -0.972 0.000 1.077 671 A CA -1.240 49.940 52.037 -1.430 0.000 0.781 671 A CB -0.325 18.296 19.000 -0.633 0.000 1.020 671 A HN 0.627 nan 8.150 nan 0.000 0.494 672 P HA -0.208 nan 4.420 nan 0.000 0.215 672 P C 1.361 178.443 177.300 -0.363 0.000 1.153 672 P CA 1.638 64.413 63.100 -0.541 0.000 0.853 672 P CB 0.099 31.701 31.700 -0.163 0.000 0.788 673 E N 0.185 120.245 120.200 -0.232 0.000 2.204 673 E HA -0.144 4.207 4.350 0.001 0.000 0.194 673 E C 1.772 178.273 176.600 -0.164 0.000 0.989 673 E CA 1.602 57.936 56.400 -0.111 0.000 0.824 673 E CB -1.054 28.606 29.700 -0.066 0.000 0.756 673 E HN 0.162 nan 8.360 nan 0.000 0.477 674 A N 1.444 124.105 122.820 -0.265 0.000 1.968 674 A HA 0.060 4.381 4.320 0.001 0.000 0.217 674 A C 2.396 179.861 177.584 -0.199 0.000 1.169 674 A CA 0.701 52.637 52.037 -0.168 0.000 0.638 674 A CB -0.478 18.442 19.000 -0.135 0.000 0.812 674 A HN 0.236 nan 8.150 nan 0.000 0.446 675 L N -2.165 118.796 121.223 -0.437 0.000 2.131 675 L HA -0.025 4.316 4.340 0.001 0.000 0.206 675 L C 1.861 178.450 176.870 -0.469 0.000 1.087 675 L CA 1.000 55.492 54.840 -0.580 0.000 0.767 675 L CB -0.177 41.212 42.059 -1.117 0.000 0.917 675 L HN 0.437 nan 8.230 nan 0.000 0.441 676 F N -1.892 118.040 119.950 -0.031 0.000 2.680 676 F HA 0.105 4.633 4.527 0.001 0.000 0.290 676 F C 1.361 177.137 175.800 -0.040 0.000 1.114 676 F CA -0.268 57.712 58.000 -0.033 0.000 1.333 676 F CB -0.020 38.961 39.000 -0.031 0.000 1.091 676 F HN -0.040 nan 8.300 nan 0.000 0.606 677 D N 0.415 120.876 120.400 0.101 0.000 2.440 677 D HA 0.151 4.792 4.640 0.001 0.000 0.216 677 D C 0.240 176.523 176.300 -0.028 0.000 1.150 677 D CA 0.020 54.048 54.000 0.046 0.000 0.832 677 D CB 0.158 40.994 40.800 0.061 0.000 0.992 677 D HN 0.117 nan 8.370 nan 0.000 0.502 678 R N -0.171 120.310 120.500 -0.032 0.000 3.525 678 R HA -0.158 4.183 4.340 0.001 0.000 0.276 678 R C -0.052 176.210 176.300 -0.063 0.000 1.116 678 R CA 0.478 56.545 56.100 -0.056 0.000 0.745 678 R CB -2.344 27.900 30.300 -0.094 0.000 1.185 678 R HN 0.239 nan 8.270 nan 0.000 0.454 679 V N -4.406 115.501 119.914 -0.011 0.000 3.160 679 V HA 0.851 4.972 4.120 0.001 0.000 0.310 679 V C -0.860 175.291 176.094 0.096 0.000 1.181 679 V CA -1.129 61.200 62.300 0.048 0.000 1.047 679 V CB 2.575 34.441 31.823 0.071 0.000 1.068 679 V HN 0.166 nan 8.190 nan 0.000 0.441 680 Y N 0.940 121.260 120.300 0.035 0.000 2.299 680 Y HA 0.612 5.163 4.550 0.001 0.000 0.318 680 Y C -0.214 175.704 175.900 0.031 0.000 1.205 680 Y CA 0.448 58.561 58.100 0.022 0.000 1.106 680 Y CB 1.724 40.180 38.460 -0.006 0.000 1.246 680 Y HN 1.272 nan 8.280 nan 0.000 0.415 681 T N -0.244 114.257 114.554 -0.088 0.000 2.773 681 T HA 0.305 4.656 4.350 0.001 0.000 0.278 681 T C 0.651 175.381 174.700 0.050 0.000 1.011 681 T CA -0.566 61.537 62.100 0.005 0.000 1.014 681 T CB 1.197 70.069 68.868 0.007 0.000 1.293 681 T HN 0.676 nan 8.240 nan 0.000 0.554 682 H N 0.126 119.308 119.070 0.187 0.000 2.421 682 H HA -0.026 4.530 4.556 0.001 0.000 0.298 682 H C 2.126 177.545 175.328 0.151 0.000 1.087 682 H CA 1.490 57.682 56.048 0.240 0.000 1.330 682 H CB 0.012 29.905 29.762 0.218 0.000 1.388 682 H HN 0.489 nan 8.280 nan 0.000 0.526 683 Q N 0.290 120.185 119.800 0.158 0.000 2.291 683 Q HA -0.032 4.308 4.340 0.001 0.000 0.205 683 Q C 2.324 178.367 176.000 0.071 0.000 0.970 683 Q CA 0.538 56.383 55.803 0.071 0.000 0.876 683 Q CB -0.051 28.722 28.738 0.058 0.000 0.935 683 Q HN 0.361 nan 8.270 nan 0.000 0.455 684 S N 1.226 116.893 115.700 -0.056 0.000 2.387 684 S HA -0.097 4.374 4.470 0.001 0.000 0.226 684 S C 1.339 176.003 174.600 0.106 0.000 1.026 684 S CA 0.936 59.005 58.200 -0.217 0.000 0.972 684 S CB -0.053 62.506 63.200 -1.068 0.000 0.814 684 S HN 0.308 nan 8.310 nan 0.000 0.477 685 D N 1.208 121.793 120.400 0.308 0.000 2.178 685 D HA -0.024 4.617 4.640 0.001 0.000 0.202 685 D C 1.926 178.587 176.300 0.601 0.000 0.974 685 D CA 0.480 54.835 54.000 0.593 0.000 0.841 685 D CB -0.266 40.971 40.800 0.729 0.000 0.953 685 D HN 0.158 nan 8.370 nan 0.000 0.478 686 V N 0.742 120.825 119.914 0.281 0.000 2.343 686 V HA -0.195 3.926 4.120 0.001 0.000 0.247 686 V C 2.176 178.456 176.094 0.309 0.000 1.051 686 V CA 1.236 63.533 62.300 -0.003 0.000 1.036 686 V CB -0.430 31.204 31.823 -0.316 0.000 0.654 686 V HN 0.411 nan 8.190 nan 0.000 0.451 687 W N 1.175 122.593 121.300 0.196 0.000 2.335 687 W HA -0.216 4.445 4.660 0.001 0.000 0.311 687 W C 2.498 179.271 176.519 0.424 0.000 1.213 687 W CA 2.193 59.727 57.345 0.315 0.000 1.274 687 W CB -0.650 28.951 29.460 0.236 0.000 1.148 687 W HN 0.333 nan 8.180 nan 0.000 0.498 688 S N 0.761 116.915 115.700 0.757 0.000 2.370 688 S HA -0.241 4.230 4.470 0.001 0.000 0.226 688 S C 1.584 176.524 174.600 0.566 0.000 1.033 688 S CA 1.624 60.243 58.200 0.699 0.000 1.011 688 S CB -1.124 62.453 63.200 0.628 0.000 0.852 688 S HN 0.322 nan 8.310 nan 0.000 0.457 689 F N 2.625 122.821 119.950 0.411 0.000 2.161 689 F HA -0.067 4.461 4.527 0.001 0.000 0.300 689 F C 2.273 178.214 175.800 0.234 0.000 1.089 689 F CA 1.248 59.449 58.000 0.335 0.000 1.282 689 F CB -0.921 38.337 39.000 0.431 0.000 1.010 689 F HN 0.228 nan 8.300 nan 0.000 0.485 690 G N -0.264 108.648 108.800 0.186 0.000 2.422 690 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 690 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 690 G C 1.710 176.735 174.900 0.207 0.000 1.146 690 G CA 1.206 46.236 45.100 -0.116 0.000 0.769 690 G HN 0.345 nan 8.290 nan 0.000 0.547 691 V N 0.705 120.871 119.914 0.419 0.000 2.427 691 V HA -0.100 4.021 4.120 0.001 0.000 0.248 691 V C 2.636 178.878 176.094 0.247 0.000 1.051 691 V CA 1.483 63.937 62.300 0.256 0.000 1.048 691 V CB -0.419 31.351 31.823 -0.088 0.000 0.666 691 V HN 0.360 nan 8.190 nan 0.000 0.456 692 L N -0.375 120.986 121.223 0.230 0.000 2.046 692 L HA -0.157 4.183 4.340 0.001 0.000 0.208 692 L C 2.284 179.162 176.870 0.014 0.000 1.077 692 L CA 1.988 56.921 54.840 0.154 0.000 0.747 692 L CB -0.535 41.533 42.059 0.015 0.000 0.896 692 L HN 0.216 nan 8.230 nan 0.000 0.432 693 M N -2.262 117.260 119.600 -0.130 0.000 2.108 693 M HA -0.274 4.207 4.480 0.001 0.000 0.261 693 M C 2.199 178.659 176.300 0.267 0.000 1.066 693 M CA 2.368 57.661 55.300 -0.011 0.000 1.107 693 M CB -0.683 31.887 32.600 -0.051 0.000 1.356 693 M HN 0.520 nan 8.290 nan 0.000 0.406 694 W N 1.542 122.908 121.300 0.111 0.000 2.358 694 W HA -0.182 4.479 4.660 0.001 0.000 0.303 694 W C 2.030 178.610 176.519 0.101 0.000 1.208 694 W CA 1.638 59.076 57.345 0.156 0.000 1.274 694 W CB -0.031 29.530 29.460 0.168 0.000 1.138 694 W HN 0.201 nan 8.180 nan 0.000 0.515 695 E N 0.062 120.510 120.200 0.413 0.000 2.110 695 E HA -0.251 4.099 4.350 0.001 0.000 0.193 695 E C 2.066 178.675 176.600 0.015 0.000 0.988 695 E CA 1.760 58.315 56.400 0.257 0.000 0.804 695 E CB -0.436 29.453 29.700 0.315 0.000 0.745 695 E HN 0.393 nan 8.360 nan 0.000 0.458 696 I N 0.096 120.639 120.570 -0.045 0.000 2.202 696 I HA -0.237 3.933 4.170 0.001 0.000 0.242 696 I C 1.761 177.651 176.117 -0.378 0.000 1.091 696 I CA 1.096 62.251 61.300 -0.241 0.000 1.368 696 I CB -0.145 37.626 38.000 -0.382 0.000 1.058 696 I HN 0.032 nan 8.210 nan 0.000 0.410 697 F N 0.598 120.463 119.950 -0.143 0.000 2.699 697 F HA -0.090 4.438 4.527 0.001 0.000 0.298 697 F C 2.287 177.923 175.800 -0.273 0.000 1.154 697 F CA 1.038 58.936 58.000 -0.169 0.000 1.457 697 F CB -0.657 38.265 39.000 -0.131 0.000 1.106 697 F HN 0.131 nan 8.300 nan 0.000 0.585 698 T N -3.259 111.119 114.554 -0.294 0.000 3.145 698 T HA 0.260 4.611 4.350 0.001 0.000 0.255 698 T C 0.576 175.152 174.700 -0.207 0.000 1.039 698 T CA -0.224 61.645 62.100 -0.385 0.000 0.928 698 T CB -0.448 67.951 68.868 -0.780 0.000 1.029 698 T HN -0.015 nan 8.240 nan 0.000 0.554 699 L N 1.106 122.234 121.223 -0.157 0.000 3.677 699 L HA -0.067 4.274 4.340 0.001 0.000 0.464 699 L C 1.250 178.081 176.870 -0.064 0.000 1.278 699 L CA 0.890 55.665 54.840 -0.108 0.000 0.806 699 L CB -2.285 39.719 42.059 -0.092 0.000 1.610 699 L HN 0.775 nan 8.230 nan 0.000 0.867 700 G N -1.927 106.852 108.800 -0.036 0.000 2.140 700 G HA2 0.047 4.008 3.960 0.001 0.000 0.211 700 G HA3 0.047 4.008 3.960 0.001 0.000 0.211 700 G C 0.611 175.553 174.900 0.069 0.000 1.013 700 G CA -0.010 45.111 45.100 0.034 0.000 0.705 700 G HN 1.176 nan 8.290 nan 0.000 0.508 701 G N -0.351 108.472 108.800 0.039 0.000 2.569 701 G HA2 0.540 4.501 3.960 0.001 0.000 0.249 701 G HA3 0.540 4.501 3.960 0.001 0.000 0.249 701 G C 0.394 175.505 174.900 0.351 0.000 1.216 701 G CA 0.772 45.947 45.100 0.125 0.000 0.845 701 G HN 1.238 nan 8.290 nan 0.000 0.568 702 S N 1.335 117.235 115.700 0.334 0.000 2.475 702 S HA 0.503 4.974 4.470 0.001 0.000 0.281 702 S C -2.139 172.559 174.600 0.162 0.000 1.198 702 S CA -1.351 57.008 58.200 0.266 0.000 1.063 702 S CB 0.872 64.180 63.200 0.179 0.000 0.972 702 S HN 0.309 nan 8.310 nan 0.000 0.486 703 P HA 0.072 nan 4.420 nan 0.000 0.267 703 P C -0.832 176.144 177.300 -0.541 0.000 1.201 703 P CA 0.285 62.914 63.100 -0.785 0.000 0.775 703 P CB -0.121 30.998 31.700 -0.969 0.000 0.854 704 Y N -0.661 119.193 120.300 -0.743 0.000 3.001 704 Y HA -0.174 4.377 4.550 0.001 0.000 0.199 704 Y C -1.470 174.286 175.900 -0.239 0.000 1.320 704 Y CA -0.330 57.499 58.100 -0.451 0.000 0.974 704 Y CB -2.366 35.858 38.460 -0.394 0.000 1.291 704 Y HN 0.390 nan 8.280 nan 0.000 0.465 705 P HA 0.089 nan 4.420 nan 0.000 0.261 705 P C 1.222 178.539 177.300 0.027 0.000 1.183 705 P CA 1.826 64.947 63.100 0.035 0.000 0.761 705 P CB 1.111 32.881 31.700 0.115 0.000 0.785 706 G N 3.132 111.947 108.800 0.025 0.000 2.212 706 G HA2 -0.262 3.699 3.960 0.001 0.000 0.266 706 G HA3 -0.262 3.699 3.960 0.001 0.000 0.266 706 G C 0.126 175.022 174.900 -0.007 0.000 0.978 706 G CA -0.078 45.030 45.100 0.012 0.000 0.632 706 G HN 0.551 nan 8.290 nan 0.000 0.537 707 I N 2.322 122.884 120.570 -0.014 0.000 2.330 707 I HA 0.297 4.468 4.170 0.001 0.000 0.286 707 I C -2.149 173.924 176.117 -0.072 0.000 1.025 707 I CA -2.261 59.008 61.300 -0.052 0.000 1.197 707 I CB 1.718 39.678 38.000 -0.067 0.000 1.358 707 I HN -0.144 nan 8.210 nan 0.000 0.467 708 P HA 0.033 nan 4.420 nan 0.000 0.269 708 P C 1.102 178.329 177.300 -0.122 0.000 1.209 708 P CA -0.217 62.847 63.100 -0.060 0.000 0.776 708 P CB 0.967 32.648 31.700 -0.031 0.000 0.876 709 V N 2.196 122.039 119.914 -0.118 0.000 2.469 709 V HA -0.261 3.859 4.120 0.001 0.000 0.251 709 V C 1.857 177.821 176.094 -0.217 0.000 1.064 709 V CA 1.946 64.115 62.300 -0.218 0.000 1.066 709 V CB -1.131 30.622 31.823 -0.116 0.000 0.667 709 V HN 0.609 nan 8.190 nan 0.000 0.461 710 E N 0.663 120.842 120.200 -0.035 0.000 2.160 710 E HA -0.244 4.106 4.350 0.001 0.000 0.195 710 E C 1.980 178.638 176.600 0.097 0.000 0.991 710 E CA 1.604 58.060 56.400 0.093 0.000 0.810 710 E CB -0.162 29.581 29.700 0.072 0.000 0.742 710 E HN 0.926 nan 8.360 nan 0.000 0.466 711 E N -0.413 119.769 120.200 -0.030 0.000 2.498 711 E HA 0.052 4.403 4.350 0.001 0.000 0.203 711 E C 1.515 178.046 176.600 -0.115 0.000 1.013 711 E CA -0.138 56.248 56.400 -0.024 0.000 0.927 711 E CB 0.038 29.710 29.700 -0.047 0.000 1.012 711 E HN 0.093 nan 8.360 nan 0.000 0.482 712 L N 0.480 121.521 121.223 -0.303 0.000 2.201 712 L HA 0.028 4.368 4.340 0.001 0.000 0.212 712 L C 1.457 178.139 176.870 -0.314 0.000 1.105 712 L CA 1.471 56.050 54.840 -0.434 0.000 0.775 712 L CB -0.410 41.245 42.059 -0.674 0.000 0.913 712 L HN 0.074 nan 8.230 nan 0.000 0.440 713 F N 0.207 120.150 119.950 -0.011 0.000 2.069 713 F HA -0.254 4.273 4.527 0.001 0.000 0.298 713 F C 2.398 178.278 175.800 0.133 0.000 1.113 713 F CA 1.843 59.930 58.000 0.145 0.000 1.214 713 F CB -0.854 38.244 39.000 0.164 0.000 0.978 713 F HN -0.001 nan 8.300 nan 0.000 0.474 714 K N 0.132 120.663 120.400 0.218 0.000 2.103 714 K HA -0.042 4.278 4.320 0.001 0.000 0.204 714 K C 2.072 178.719 176.600 0.080 0.000 1.052 714 K CA 0.935 57.280 56.287 0.097 0.000 0.945 714 K CB -0.384 32.153 32.500 0.061 0.000 0.722 714 K HN 0.257 nan 8.250 nan 0.000 0.443 715 L N 0.967 122.214 121.223 0.039 0.000 2.083 715 L HA -0.186 4.155 4.340 0.001 0.000 0.209 715 L C 2.310 179.281 176.870 0.169 0.000 1.083 715 L CA 1.042 55.923 54.840 0.068 0.000 0.752 715 L CB -0.383 41.609 42.059 -0.112 0.000 0.899 715 L HN 0.198 nan 8.230 nan 0.000 0.433 716 L N -0.316 120.956 121.223 0.083 0.000 2.046 716 L HA -0.234 4.106 4.340 0.001 0.000 0.208 716 L C 2.645 179.616 176.870 0.168 0.000 1.077 716 L CA 1.455 56.370 54.840 0.125 0.000 0.747 716 L CB -0.387 41.726 42.059 0.090 0.000 0.896 716 L HN 0.247 nan 8.230 nan 0.000 0.432 717 K N 0.065 120.554 120.400 0.147 0.000 2.147 717 K HA -0.196 4.125 4.320 0.001 0.000 0.205 717 K C 1.595 178.227 176.600 0.053 0.000 1.049 717 K CA 1.280 57.600 56.287 0.055 0.000 0.936 717 K CB -0.088 32.354 32.500 -0.096 0.000 0.722 717 K HN 0.360 nan 8.250 nan 0.000 0.446 718 E N -0.448 119.806 120.200 0.090 0.000 2.512 718 E HA -0.004 4.347 4.350 0.001 0.000 0.195 718 E C 0.725 177.297 176.600 -0.047 0.000 1.083 718 E CA 0.264 56.707 56.400 0.071 0.000 0.873 718 E CB 0.288 30.105 29.700 0.194 0.000 0.897 718 E HN 0.495 nan 8.360 nan 0.000 0.514 719 G N 1.204 110.007 108.800 0.004 0.000 2.176 719 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 719 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 719 G C -0.191 174.646 174.900 -0.106 0.000 0.979 719 G CA 0.031 45.108 45.100 -0.038 0.000 0.641 719 G HN 0.414 nan 8.290 nan 0.000 0.530 720 H N 0.738 119.849 119.070 0.070 0.000 2.732 720 H HA 0.682 5.238 4.556 0.001 0.000 0.351 720 H C 0.946 176.313 175.328 0.066 0.000 1.090 720 H CA 0.368 56.452 56.048 0.059 0.000 1.431 720 H CB 0.556 30.336 29.762 0.029 0.000 1.447 720 H HN 0.225 nan 8.280 nan 0.000 0.582 721 R N 1.861 122.452 120.500 0.152 0.000 2.799 721 R HA 0.322 4.663 4.340 0.001 0.000 0.270 721 R C -0.388 175.894 176.300 -0.031 0.000 1.010 721 R CA -1.033 55.073 56.100 0.010 0.000 0.916 721 R CB 1.620 31.953 30.300 0.054 0.000 1.228 721 R HN 0.595 nan 8.270 nan 0.000 0.469 722 M N 1.236 120.612 119.600 -0.372 0.000 2.232 722 M HA 0.072 4.553 4.480 0.001 0.000 0.321 722 M C 0.156 176.563 176.300 0.179 0.000 1.101 722 M CA 0.555 55.655 55.300 -0.335 0.000 1.181 722 M CB 0.360 32.365 32.600 -0.992 0.000 1.432 722 M HN 0.268 nan 8.290 nan 0.000 0.457 723 D N 1.456 121.976 120.400 0.200 0.000 2.383 723 D HA 0.147 4.788 4.640 0.001 0.000 0.248 723 D C -0.357 176.009 176.300 0.111 0.000 1.170 723 D CA -0.246 53.864 54.000 0.184 0.000 0.977 723 D CB 0.657 41.512 40.800 0.091 0.000 1.120 723 D HN 0.379 nan 8.370 nan 0.000 0.481 724 K N 1.054 121.148 120.400 -0.510 0.000 2.379 724 K HA 0.201 4.521 4.320 0.001 0.000 0.284 724 K C -2.338 174.096 176.600 -0.277 0.000 1.044 724 K CA -1.113 54.713 56.287 -0.768 0.000 0.974 724 K CB 0.361 32.181 32.500 -1.134 0.000 0.962 724 K HN 0.029 nan 8.250 nan 0.000 0.474 725 P HA -0.011 nan 4.420 nan 0.000 0.269 725 P C -0.218 176.979 177.300 -0.171 0.000 1.215 725 P CA -0.086 62.858 63.100 -0.260 0.000 0.780 725 P CB 1.014 32.510 31.700 -0.339 0.000 0.898 726 A N 2.824 125.564 122.820 -0.132 0.000 1.883 726 A HA -0.169 4.152 4.320 0.001 0.000 0.217 726 A C 1.326 178.871 177.584 -0.065 0.000 1.186 726 A CA 1.462 53.443 52.037 -0.093 0.000 0.624 726 A CB -0.891 18.066 19.000 -0.072 0.000 0.822 726 A HN 0.586 nan 8.150 nan 0.000 0.444 727 N N -0.428 118.267 118.700 -0.009 0.000 2.623 727 N HA 0.133 4.873 4.740 0.001 0.000 0.263 727 N C -0.844 174.785 175.510 0.199 0.000 1.218 727 N CA 0.206 53.313 53.050 0.095 0.000 0.949 727 N CB -0.052 38.541 38.487 0.175 0.000 1.270 727 N HN 0.428 nan 8.380 nan 0.000 0.507 728 C N 0.711 120.008 119.300 -0.004 0.000 2.498 728 C HA 0.501 4.962 4.460 0.001 0.000 0.316 728 C C 0.743 175.650 174.990 -0.138 0.000 1.209 728 C CA -0.445 58.489 59.018 -0.140 0.000 1.518 728 C CB 0.641 28.235 27.740 -0.244 0.000 2.147 728 C HN 0.508 nan 8.230 nan 0.000 0.483 729 T N 2.183 116.662 114.554 -0.125 0.000 2.874 729 T HA 0.220 4.571 4.350 0.001 0.000 0.281 729 T C 1.041 175.708 174.700 -0.055 0.000 0.994 729 T CA -0.051 61.987 62.100 -0.103 0.000 1.015 729 T CB 0.724 69.549 68.868 -0.072 0.000 1.028 729 T HN 0.802 nan 8.240 nan 0.000 0.523 730 N N 0.513 119.197 118.700 -0.028 0.000 2.061 730 N HA -0.217 4.524 4.740 0.001 0.000 0.193 730 N C 1.800 177.324 175.510 0.023 0.000 1.030 730 N CA 2.121 55.189 53.050 0.031 0.000 0.856 730 N CB -0.324 38.174 38.487 0.018 0.000 1.023 730 N HN 0.863 nan 8.380 nan 0.000 0.424 731 E N -0.216 119.978 120.200 -0.009 0.000 2.070 731 E HA -0.202 4.149 4.350 0.001 0.000 0.197 731 E C 1.958 178.529 176.600 -0.048 0.000 1.004 731 E CA 1.280 57.667 56.400 -0.020 0.000 0.805 731 E CB -0.196 29.500 29.700 -0.006 0.000 0.744 731 E HN 0.452 nan 8.360 nan 0.000 0.451 732 L N -0.201 120.978 121.223 -0.074 0.000 2.093 732 L HA -0.159 4.182 4.340 0.001 0.000 0.208 732 L C 2.505 179.288 176.870 -0.144 0.000 1.085 732 L CA 0.965 55.710 54.840 -0.158 0.000 0.755 732 L CB -0.409 41.429 42.059 -0.368 0.000 0.904 732 L HN 0.279 nan 8.230 nan 0.000 0.435 733 Y N -0.074 120.093 120.300 -0.221 0.000 2.242 733 Y HA -0.219 4.332 4.550 0.001 0.000 0.291 733 Y C 2.515 178.295 175.900 -0.200 0.000 1.137 733 Y CA 1.262 59.248 58.100 -0.191 0.000 1.181 733 Y CB -0.008 38.383 38.460 -0.115 0.000 0.989 733 Y HN 0.061 nan 8.280 nan 0.000 0.527 734 M N -0.524 118.946 119.600 -0.217 0.000 2.229 734 M HA -0.233 4.248 4.480 0.001 0.000 0.264 734 M C 2.347 178.445 176.300 -0.337 0.000 1.063 734 M CA 1.552 56.675 55.300 -0.295 0.000 1.114 734 M CB -1.130 31.387 32.600 -0.138 0.000 1.387 734 M HN 0.495 nan 8.290 nan 0.000 0.420 735 M N -0.295 119.148 119.600 -0.261 0.000 2.117 735 M HA -0.227 4.254 4.480 0.001 0.000 0.262 735 M C 2.135 178.178 176.300 -0.427 0.000 1.065 735 M CA 1.578 56.732 55.300 -0.244 0.000 1.114 735 M CB -0.041 32.486 32.600 -0.122 0.000 1.361 735 M HN 0.160 nan 8.290 nan 0.000 0.408 736 M N -0.392 118.868 119.600 -0.566 0.000 2.080 736 M HA -0.215 4.265 4.480 0.001 0.000 0.260 736 M C 2.070 177.477 176.300 -1.489 0.000 1.068 736 M CA 1.527 56.200 55.300 -1.044 0.000 1.109 736 M CB -0.527 31.476 32.600 -0.995 0.000 1.342 736 M HN 0.188 nan 8.290 nan 0.000 0.405 737 R N 0.517 120.366 120.500 -1.085 0.000 2.120 737 R HA -0.107 4.234 4.340 0.001 0.000 0.234 737 R C 1.467 177.312 176.300 -0.758 0.000 1.123 737 R CA 1.205 56.833 56.100 -0.787 0.000 0.975 737 R CB -0.997 28.913 30.300 -0.651 0.000 0.866 737 R HN 0.460 nan 8.270 nan 0.000 0.446 738 D N -0.011 119.963 120.400 -0.709 0.000 2.183 738 D HA -0.078 4.563 4.640 0.001 0.000 0.203 738 D C 1.768 177.767 176.300 -0.501 0.000 0.969 738 D CA 0.742 54.316 54.000 -0.709 0.000 0.842 738 D CB -0.265 40.371 40.800 -0.274 0.000 0.957 738 D HN 0.146 nan 8.370 nan 0.000 0.484 739 C N 0.286 119.268 119.300 -0.529 0.000 2.432 739 C HA -0.088 4.372 4.460 0.001 0.000 0.282 739 C C 1.477 176.288 174.990 -0.298 0.000 1.388 739 C CA -0.154 58.639 59.018 -0.375 0.000 1.777 739 C CB -0.919 26.549 27.740 -0.453 0.000 1.882 739 C HN 0.433 nan 8.230 nan 0.000 0.520 740 W N 0.037 121.027 121.300 -0.517 0.000 3.194 740 W HA 0.306 4.967 4.660 0.001 0.000 0.408 740 W C 0.628 177.049 176.519 -0.164 0.000 1.072 740 W CA -1.153 55.727 57.345 -0.777 0.000 1.953 740 W CB -1.688 27.148 29.460 -1.039 0.000 1.091 740 W HN 0.502 nan 8.180 nan 0.000 0.699 741 H N -0.122 119.056 119.070 0.180 0.000 2.897 741 H HA 0.188 4.744 4.556 0.001 0.000 0.347 741 H C 1.572 177.103 175.328 0.339 0.000 1.068 741 H CA 0.516 56.681 56.048 0.194 0.000 1.426 741 H CB 1.609 31.432 29.762 0.103 0.000 1.410 741 H HN 0.050 nan 8.280 nan 0.000 0.597 742 A N 3.832 126.902 122.820 0.417 0.000 1.902 742 A HA -0.082 4.238 4.320 0.001 0.000 0.217 742 A C 0.886 178.606 177.584 0.226 0.000 1.181 742 A CA 0.778 53.008 52.037 0.322 0.000 0.623 742 A CB -0.061 19.070 19.000 0.218 0.000 0.818 742 A HN 0.416 nan 8.150 nan 0.000 0.443 743 V N 1.411 121.434 119.914 0.182 0.000 2.427 743 V HA 0.102 4.223 4.120 0.001 0.000 0.268 743 V C -1.441 174.732 176.094 0.130 0.000 1.046 743 V CA -0.763 61.603 62.300 0.111 0.000 0.970 743 V CB 0.993 32.846 31.823 0.049 0.000 1.001 743 V HN 0.266 nan 8.190 nan 0.000 0.476 744 P HA -0.166 nan 4.420 nan 0.000 0.216 744 P C 1.801 179.150 177.300 0.080 0.000 1.153 744 P CA 1.670 64.834 63.100 0.108 0.000 0.858 744 P CB 0.111 31.851 31.700 0.067 0.000 0.789 745 S N -1.263 114.468 115.700 0.052 0.000 2.507 745 S HA -0.151 4.320 4.470 0.001 0.000 0.235 745 S C 1.835 176.444 174.600 0.015 0.000 0.988 745 S CA 0.802 59.020 58.200 0.030 0.000 0.944 745 S CB -1.010 62.200 63.200 0.017 0.000 0.762 745 S HN 0.239 nan 8.310 nan 0.000 0.526 746 Q N 0.388 120.195 119.800 0.012 0.000 2.424 746 Q HA 0.189 4.530 4.340 0.001 0.000 0.204 746 Q C 0.423 176.474 176.000 0.084 0.000 0.933 746 Q CA 0.148 55.918 55.803 -0.055 0.000 0.929 746 Q CB 0.216 28.807 28.738 -0.246 0.000 1.037 746 Q HN 0.577 nan 8.270 nan 0.000 0.511 747 R N 1.743 122.330 120.500 0.144 0.000 2.582 747 R HA 0.199 4.540 4.340 0.001 0.000 0.271 747 R C -2.245 174.073 176.300 0.029 0.000 1.078 747 R CA -1.621 54.564 56.100 0.142 0.000 1.127 747 R CB -0.106 30.256 30.300 0.104 0.000 1.038 747 R HN -0.007 nan 8.270 nan 0.000 0.500 748 P HA 0.007 nan 4.420 nan 0.000 0.274 748 P C -0.436 176.773 177.300 -0.152 0.000 1.246 748 P CA -0.300 62.758 63.100 -0.070 0.000 0.795 748 P CB 0.709 32.362 31.700 -0.079 0.000 1.006 749 T N -2.090 112.385 114.554 -0.131 0.000 2.874 749 T HA 0.269 4.620 4.350 0.001 0.000 0.281 749 T C 1.062 175.623 174.700 -0.232 0.000 0.994 749 T CA -0.323 61.673 62.100 -0.173 0.000 1.015 749 T CB 0.048 68.879 68.868 -0.061 0.000 1.028 749 T HN 0.081 nan 8.240 nan 0.000 0.523 750 F N 0.366 120.257 119.950 -0.099 0.000 2.216 750 F HA 0.109 4.637 4.527 0.001 0.000 0.300 750 F C 2.534 178.255 175.800 -0.131 0.000 1.085 750 F CA 1.094 58.988 58.000 -0.177 0.000 1.326 750 F CB -0.467 38.410 39.000 -0.205 0.000 1.027 750 F HN 0.665 nan 8.300 nan 0.000 0.497 751 K N 0.358 120.800 120.400 0.070 0.000 2.026 751 K HA -0.223 4.097 4.320 0.001 0.000 0.208 751 K C 1.978 178.597 176.600 0.031 0.000 1.048 751 K CA 1.673 57.986 56.287 0.043 0.000 0.929 751 K CB -0.159 32.358 32.500 0.029 0.000 0.713 751 K HN 0.305 nan 8.250 nan 0.000 0.439 752 Q N 0.391 120.194 119.800 0.005 0.000 2.119 752 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 752 Q C 2.237 178.244 176.000 0.012 0.000 0.972 752 Q CA 1.345 57.150 55.803 0.004 0.000 0.847 752 Q CB -0.056 28.673 28.738 -0.015 0.000 0.903 752 Q HN 0.332 nan 8.270 nan 0.000 0.433 753 L N -0.148 121.067 121.223 -0.012 0.000 2.083 753 L HA -0.175 4.165 4.340 0.001 0.000 0.209 753 L C 2.296 179.213 176.870 0.079 0.000 1.083 753 L CA 0.673 55.519 54.840 0.010 0.000 0.752 753 L CB -0.355 41.656 42.059 -0.080 0.000 0.899 753 L HN 0.097 nan 8.230 nan 0.000 0.433 754 V N -0.164 119.794 119.914 0.074 0.000 2.358 754 V HA -0.252 3.869 4.120 0.001 0.000 0.246 754 V C 2.346 178.567 176.094 0.212 0.000 1.047 754 V CA 1.747 64.130 62.300 0.139 0.000 1.035 754 V CB -0.423 31.441 31.823 0.068 0.000 0.658 754 V HN 0.469 nan 8.190 nan 0.000 0.452 755 E N -0.157 120.119 120.200 0.127 0.000 2.077 755 E HA -0.231 4.120 4.350 0.001 0.000 0.193 755 E C 1.958 178.612 176.600 0.089 0.000 0.989 755 E CA 1.477 57.939 56.400 0.104 0.000 0.800 755 E CB -0.201 29.538 29.700 0.065 0.000 0.746 755 E HN 0.593 nan 8.360 nan 0.000 0.452 756 D N 0.699 121.147 120.400 0.081 0.000 2.117 756 D HA -0.094 4.546 4.640 0.001 0.000 0.198 756 D C 2.101 178.452 176.300 0.085 0.000 0.982 756 D CA 0.776 54.815 54.000 0.066 0.000 0.828 756 D CB -0.058 40.773 40.800 0.051 0.000 0.967 756 D HN 0.147 nan 8.370 nan 0.000 0.464 757 L N 0.583 121.895 121.223 0.149 0.000 2.141 757 L HA -0.147 4.194 4.340 0.001 0.000 0.209 757 L C 2.109 179.003 176.870 0.039 0.000 1.094 757 L CA 0.794 55.743 54.840 0.183 0.000 0.763 757 L CB -0.180 42.095 42.059 0.360 0.000 0.908 757 L HN -0.076 nan 8.230 nan 0.000 0.437 758 D N 0.229 120.636 120.400 0.013 0.000 2.117 758 D HA -0.224 4.416 4.640 0.001 0.000 0.198 758 D C 2.315 178.519 176.300 -0.159 0.000 0.982 758 D CA 1.162 54.993 54.000 -0.281 0.000 0.828 758 D CB 0.092 40.859 40.800 -0.054 0.000 0.967 758 D HN 0.050 nan 8.370 nan 0.000 0.464 759 R N 0.079 120.551 120.500 -0.046 0.000 2.070 759 R HA -0.098 4.243 4.340 0.001 0.000 0.233 759 R C 2.484 178.771 176.300 -0.021 0.000 1.137 759 R CA 1.401 57.486 56.100 -0.025 0.000 0.945 759 R CB -0.397 29.905 30.300 0.004 0.000 0.845 759 R HN 0.271 nan 8.270 nan 0.000 0.430 760 I N 0.965 121.535 120.570 -0.000 0.000 2.226 760 I HA -0.288 3.883 4.170 0.001 0.000 0.245 760 I C 2.401 178.524 176.117 0.010 0.000 1.100 760 I CA 0.716 62.033 61.300 0.028 0.000 1.374 760 I CB -0.322 37.714 38.000 0.060 0.000 1.057 760 I HN 0.267 nan 8.210 nan 0.000 0.413 761 L N 0.550 121.740 121.223 -0.056 0.000 2.017 761 L HA -0.189 4.152 4.340 0.001 0.000 0.208 761 L C 2.491 179.315 176.870 -0.077 0.000 1.073 761 L CA 2.167 56.951 54.840 -0.094 0.000 0.745 761 L CB -1.068 40.847 42.059 -0.241 0.000 0.894 761 L HN 0.137 nan 8.230 nan 0.000 0.432 762 T N -0.040 114.453 114.554 -0.101 0.000 2.665 762 T HA -0.223 4.128 4.350 0.001 0.000 0.268 762 T C 1.783 176.470 174.700 -0.021 0.000 1.035 762 T CA 1.896 63.956 62.100 -0.066 0.000 1.151 762 T CB -0.453 68.377 68.868 -0.065 0.000 0.862 762 T HN 0.263 nan 8.240 nan 0.000 0.438 763 L N 0.944 122.164 121.223 -0.005 0.000 2.362 763 L HA 0.026 4.367 4.340 0.001 0.000 0.219 763 L C 2.085 178.981 176.870 0.043 0.000 1.134 763 L CA 1.466 56.317 54.840 0.018 0.000 0.807 763 L CB -0.569 41.504 42.059 0.023 0.000 0.927 763 L HN 0.217 nan 8.230 nan 0.000 0.447 764 T N -2.214 112.376 114.554 0.061 0.000 3.060 764 T HA 0.111 4.462 4.350 0.001 0.000 0.249 764 T C 0.717 175.463 174.700 0.076 0.000 1.079 764 T CA 0.197 62.364 62.100 0.112 0.000 1.013 764 T CB -0.135 68.853 68.868 0.200 0.000 0.975 764 T HN 0.185 nan 8.240 nan 0.000 0.518 765 T N 3.809 118.383 114.554 0.033 0.000 2.743 765 T HA 0.204 4.554 4.350 0.001 0.000 0.293 765 T C 0.191 174.902 174.700 0.018 0.000 0.945 765 T CA -0.667 61.444 62.100 0.019 0.000 1.030 765 T CB 0.616 69.480 68.868 -0.006 0.000 0.912 765 T HN 0.179 nan 8.240 nan 0.000 0.483 766 N N 2.929 121.642 118.700 0.022 0.000 2.454 766 N HA -0.046 4.694 4.740 0.001 0.000 0.260 766 N C 0.452 175.968 175.510 0.009 0.000 1.218 766 N CA 0.175 53.235 53.050 0.017 0.000 0.904 766 N CB 0.675 39.172 38.487 0.018 0.000 1.065 766 N HN 0.522 nan 8.380 nan 0.000 0.462 767 Q N 1.720 121.525 119.800 0.007 0.000 2.172 767 Q HA 0.167 4.507 4.340 0.001 0.000 0.217 767 Q C -0.203 175.799 176.000 0.003 0.000 0.832 767 Q CA -0.016 55.789 55.803 0.004 0.000 1.010 767 Q CB 0.549 29.288 28.738 0.002 0.000 1.133 767 Q HN 0.657 nan 8.270 nan 0.000 0.489 768 E N 0.000 120.203 120.200 0.005 0.000 2.725 768 E HA 0.000 4.351 4.350 0.001 0.000 0.291 768 E CA 0.000 56.402 56.400 0.004 0.000 0.976 768 E CB 0.000 29.703 29.700 0.004 0.000 0.812 768 E HN 0.000 nan 8.360 nan 0.000 0.440