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 2q0b_1_B DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVAYA DATA SEQUENCE SKGNLREYLR ARRPPXXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTTN 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.873 176.870 0.005 0.000 1.165 468 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 468 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 469 P HA 0.213 nan 4.420 nan 0.000 0.266 469 P C -0.252 177.065 177.300 0.028 0.000 1.195 469 P CA 0.091 63.201 63.100 0.017 0.000 0.768 469 P CB 0.514 32.224 31.700 0.017 0.000 0.838 470 E N 1.700 121.919 120.200 0.031 0.000 2.166 470 E HA 0.122 4.472 4.350 -0.000 0.000 0.279 470 E C -0.314 176.323 176.600 0.063 0.000 1.095 470 E CA -0.393 56.032 56.400 0.043 0.000 0.888 470 E CB -0.052 29.668 29.700 0.032 0.000 1.041 470 E HN 0.419 nan 8.360 nan 0.000 0.414 471 D N 3.885 124.341 120.400 0.094 0.000 2.479 471 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 471 D C -1.877 174.513 176.300 0.151 0.000 1.119 471 D CA -2.394 51.692 54.000 0.142 0.000 0.922 471 D CB 1.542 42.466 40.800 0.206 0.000 1.014 471 D HN 0.108 nan 8.370 nan 0.000 0.510 472 P HA -0.236 nan 4.420 nan 0.000 0.215 472 P C 1.305 178.623 177.300 0.031 0.000 1.163 472 P CA 1.864 64.997 63.100 0.055 0.000 0.894 472 P CB 0.102 31.817 31.700 0.025 0.000 0.791 473 K N -1.610 118.774 120.400 -0.026 0.000 2.160 473 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 473 K C 1.722 178.142 176.600 -0.300 0.000 1.047 473 K CA 1.783 57.948 56.287 -0.203 0.000 0.930 473 K CB -1.165 31.141 32.500 -0.324 0.000 0.720 473 K HN 0.271 nan 8.250 nan 0.000 0.450 474 W N 1.371 122.695 121.300 0.041 0.000 2.762 474 W HA 0.216 4.876 4.660 -0.000 0.000 0.265 474 W C 0.313 176.886 176.519 0.090 0.000 1.263 474 W CA -0.720 56.655 57.345 0.050 0.000 1.411 474 W CB 0.226 29.705 29.460 0.033 0.000 1.065 474 W HN 0.012 nan 8.180 nan 0.000 0.609 475 E N 1.093 121.465 120.200 0.286 0.000 2.502 475 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 475 E C -1.059 175.707 176.600 0.276 0.000 0.974 475 E CA 0.370 56.910 56.400 0.234 0.000 0.936 475 E CB 0.029 29.814 29.700 0.142 0.000 0.926 475 E HN -0.053 nan 8.360 nan 0.000 0.459 476 F N 5.305 125.316 119.950 0.101 0.000 2.540 476 F HA 0.499 5.025 4.527 -0.001 0.000 0.317 476 F C -2.346 173.498 175.800 0.073 0.000 1.104 476 F CA -2.806 55.243 58.000 0.082 0.000 0.913 476 F CB 1.670 40.729 39.000 0.098 0.000 1.170 476 F HN 0.369 nan 8.300 nan 0.000 0.450 477 P HA 0.238 nan 4.420 nan 0.000 0.267 477 P C 0.144 177.189 177.300 -0.424 0.000 1.209 477 P CA 0.139 62.960 63.100 -0.464 0.000 0.763 477 P CB 0.685 32.101 31.700 -0.473 0.000 0.816 478 R N 2.546 122.972 120.500 -0.124 0.000 2.096 478 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 478 R C 1.458 177.746 176.300 -0.020 0.000 1.127 478 R CA 1.613 57.721 56.100 0.014 0.000 0.968 478 R CB -0.371 29.970 30.300 0.069 0.000 0.861 478 R HN 0.633 nan 8.270 nan 0.000 0.440 479 D N 0.443 120.799 120.400 -0.073 0.000 2.350 479 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 479 D C 0.884 177.141 176.300 -0.072 0.000 0.968 479 D CA 0.776 54.743 54.000 -0.054 0.000 0.894 479 D CB 0.021 40.787 40.800 -0.057 0.000 0.909 479 D HN 0.064 nan 8.370 nan 0.000 0.520 480 K N -0.079 120.223 120.400 -0.163 0.000 2.374 480 K HA 0.164 4.483 4.320 -0.000 0.000 0.196 480 K C 0.258 176.912 176.600 0.090 0.000 1.023 480 K CA -0.377 55.831 56.287 -0.133 0.000 1.103 480 K CB 0.647 32.889 32.500 -0.429 0.000 0.848 480 K HN 0.178 nan 8.250 nan 0.000 0.528 481 L N 1.103 122.398 121.223 0.120 0.000 2.305 481 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 481 L C -0.931 175.992 176.870 0.088 0.000 1.013 481 L CA 0.070 55.041 54.840 0.219 0.000 0.819 481 L CB 1.831 44.078 42.059 0.314 0.000 1.227 481 L HN -0.144 nan 8.230 nan 0.000 0.417 482 T N 6.279 120.864 114.554 0.052 0.000 2.821 482 T HA 0.478 4.828 4.350 -0.000 0.000 0.307 482 T C 0.230 174.912 174.700 -0.031 0.000 1.034 482 T CA -0.410 61.696 62.100 0.010 0.000 0.953 482 T CB 0.222 69.095 68.868 0.009 0.000 0.968 482 T HN 0.398 nan 8.240 nan 0.000 0.462 483 L N 2.379 123.573 121.223 -0.048 0.000 2.476 483 L HA 0.642 4.981 4.340 -0.000 0.000 0.264 483 L C 1.181 178.013 176.870 -0.063 0.000 1.224 483 L CA -0.141 54.648 54.840 -0.085 0.000 0.821 483 L CB 0.219 42.224 42.059 -0.091 0.000 1.101 483 L HN 0.774 nan 8.230 nan 0.000 0.488 484 G N -0.791 107.963 108.800 -0.076 0.000 2.896 484 G HA2 0.501 4.461 3.960 -0.000 0.000 0.247 484 G HA3 0.501 4.461 3.960 -0.000 0.000 0.247 484 G C -0.879 173.985 174.900 -0.059 0.000 1.187 484 G CA -0.089 44.973 45.100 -0.063 0.000 0.837 484 G HN 0.601 nan 8.290 nan 0.000 0.559 485 K N 1.273 121.638 120.400 -0.057 0.000 2.518 485 K HA 0.500 4.820 4.320 -0.000 0.000 0.276 485 K C -1.980 174.593 176.600 -0.044 0.000 0.974 485 K CA -0.353 55.908 56.287 -0.043 0.000 0.986 485 K CB -0.767 31.710 32.500 -0.038 0.000 0.901 485 K HN 0.556 nan 8.250 nan 0.000 0.497 486 P HA 0.413 nan 4.420 nan 0.000 0.276 486 P C -0.640 176.659 177.300 -0.002 0.000 1.244 486 P CA -0.468 62.623 63.100 -0.014 0.000 0.801 486 P CB 0.687 32.386 31.700 -0.002 0.000 1.006 494 Q N -0.449 119.369 119.800 0.029 0.000 2.430 494 Q HA 0.510 4.849 4.340 -0.000 0.000 0.253 494 Q C -2.122 173.895 176.000 0.028 0.000 0.945 494 Q CA -0.590 55.230 55.803 0.029 0.000 0.964 494 Q CB 2.507 31.265 28.738 0.034 0.000 1.460 494 Q HN 0.638 nan 8.270 nan 0.000 0.428 495 V N 3.658 123.584 119.914 0.019 0.000 2.555 495 V HA 0.754 4.873 4.120 -0.000 0.000 0.302 495 V C -0.245 175.846 176.094 -0.004 0.000 1.038 495 V CA -0.520 61.787 62.300 0.012 0.000 0.887 495 V CB 1.735 33.574 31.823 0.026 0.000 0.991 495 V HN 0.601 nan 8.190 nan 0.000 0.434 496 V N 2.987 122.881 119.914 -0.034 0.000 2.962 496 V HA 0.695 4.815 4.120 -0.000 0.000 0.313 496 V C -0.429 175.607 176.094 -0.096 0.000 1.099 496 V CA -0.861 61.403 62.300 -0.060 0.000 0.971 496 V CB 2.071 33.848 31.823 -0.077 0.000 1.028 496 V HN 0.893 nan 8.190 nan 0.000 0.430 497 M N 2.956 122.480 119.600 -0.127 0.000 2.227 497 M HA 0.792 5.272 4.480 -0.000 0.000 0.316 497 M C -0.087 176.104 176.300 -0.181 0.000 1.144 497 M CA 0.416 55.585 55.300 -0.218 0.000 1.121 497 M CB 1.420 33.846 32.600 -0.289 0.000 1.440 497 M HN 1.433 nan 8.290 nan 0.000 0.473 498 A N 1.833 124.537 122.820 -0.194 0.000 2.583 498 A HA 0.518 4.837 4.320 -0.000 0.000 0.292 498 A C -1.841 175.680 177.584 -0.106 0.000 1.045 498 A CA -0.866 51.090 52.037 -0.134 0.000 0.672 498 A CB 1.248 20.169 19.000 -0.130 0.000 1.283 498 A HN 0.629 nan 8.150 nan 0.000 0.419 499 E N 0.686 120.853 120.200 -0.055 0.000 2.134 499 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 499 E C -0.439 176.182 176.600 0.036 0.000 0.959 499 E CA -0.205 56.183 56.400 -0.020 0.000 0.783 499 E CB 1.738 31.433 29.700 -0.009 0.000 1.095 499 E HN 0.959 nan 8.360 nan 0.000 0.399 500 A N 3.623 126.464 122.820 0.035 0.000 2.277 500 A HA 0.416 4.736 4.320 -0.000 0.000 0.318 500 A C -0.135 177.557 177.584 0.180 0.000 1.339 500 A CA -0.688 51.422 52.037 0.122 0.000 0.875 500 A CB 0.443 19.341 19.000 -0.170 0.000 1.158 500 A HN 0.346 nan 8.150 nan 0.000 0.514 501 V N 2.549 122.626 119.914 0.272 0.000 2.470 501 V HA 0.458 4.578 4.120 -0.000 0.000 0.276 501 V C 1.527 177.761 176.094 0.234 0.000 1.040 501 V CA 1.176 63.587 62.300 0.184 0.000 1.008 501 V CB 0.442 32.331 31.823 0.110 0.000 0.990 501 V HN 1.757 nan 8.190 nan 0.000 0.477 502 G N 4.231 113.121 108.800 0.150 0.000 2.168 502 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.257 502 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.257 502 G C 0.851 175.873 174.900 0.203 0.000 0.997 502 G CA 0.667 45.851 45.100 0.140 0.000 0.708 502 G HN 0.788 nan 8.290 nan 0.000 0.520 503 I N 0.709 121.400 120.570 0.202 0.000 2.335 503 I HA 0.047 4.216 4.170 -0.000 0.000 0.251 503 I C 1.750 177.887 176.117 0.032 0.000 1.129 503 I CA 1.825 63.163 61.300 0.064 0.000 1.402 503 I CB -0.143 37.676 38.000 -0.300 0.000 1.069 503 I HN 0.468 nan 8.210 nan 0.000 0.424 504 D N 1.070 121.486 120.400 0.026 0.000 2.365 504 D HA 0.435 5.075 4.640 -0.000 0.000 0.237 504 D C 0.949 177.264 176.300 0.024 0.000 1.190 504 D CA 0.244 54.251 54.000 0.011 0.000 0.867 504 D CB 0.569 41.372 40.800 0.005 0.000 1.050 504 D HN 0.444 nan 8.370 nan 0.000 0.491 505 K N -0.096 120.313 120.400 0.014 0.000 2.699 505 K HA 0.395 4.715 4.320 -0.000 0.000 0.205 505 K C 0.887 177.488 176.600 0.003 0.000 1.008 505 K CA 0.987 57.281 56.287 0.012 0.000 1.100 505 K CB -1.128 31.369 32.500 -0.005 0.000 0.878 505 K HN 0.925 nan 8.250 nan 0.000 0.496 506 D N -1.126 119.277 120.400 0.004 0.000 2.760 506 D HA 0.499 5.138 4.640 -0.000 0.000 0.314 506 D C 0.363 176.666 176.300 0.006 0.000 1.464 506 D CA 0.543 54.543 54.000 0.001 0.000 0.797 506 D CB -0.219 40.577 40.800 -0.006 0.000 1.149 506 D HN 0.703 nan 8.370 nan 0.000 0.455 507 K N 0.376 120.784 120.400 0.013 0.000 3.460 507 K HA 0.487 4.806 4.320 -0.000 0.000 0.151 507 K C -2.283 174.332 176.600 0.026 0.000 1.214 507 K CA 0.315 56.611 56.287 0.016 0.000 0.746 507 K CB -0.950 31.559 32.500 0.015 0.000 0.933 507 K HN 0.113 nan 8.250 nan 0.000 0.424 508 P HA -0.242 nan 4.420 nan 0.000 0.220 508 P C 1.461 178.782 177.300 0.035 0.000 1.144 508 P CA 2.624 65.744 63.100 0.033 0.000 0.808 508 P CB 0.216 31.928 31.700 0.020 0.000 0.763 509 K N -2.487 117.930 120.400 0.028 0.000 2.374 509 K HA 0.400 4.719 4.320 -0.000 0.000 0.202 509 K C 0.858 177.476 176.600 0.030 0.000 1.040 509 K CA 0.758 57.060 56.287 0.027 0.000 1.085 509 K CB -0.702 31.808 32.500 0.017 0.000 0.873 509 K HN 0.287 nan 8.250 nan 0.000 0.539 510 E N 0.611 120.831 120.200 0.033 0.000 2.223 510 E HA 0.631 4.981 4.350 -0.000 0.000 0.282 510 E C 0.085 176.710 176.600 0.041 0.000 1.046 510 E CA -0.259 56.160 56.400 0.031 0.000 0.857 510 E CB 0.723 30.438 29.700 0.024 0.000 1.055 510 E HN 0.876 nan 8.360 nan 0.000 0.409 511 A N 2.593 125.435 122.820 0.036 0.000 2.347 511 A HA 0.537 4.856 4.320 -0.000 0.000 0.287 511 A C 0.043 177.643 177.584 0.027 0.000 1.199 511 A CA -0.323 51.738 52.037 0.040 0.000 0.851 511 A CB 0.070 19.089 19.000 0.031 0.000 1.118 511 A HN 0.729 nan 8.150 nan 0.000 0.525 512 V N 2.821 122.749 119.914 0.023 0.000 2.472 512 V HA 0.348 4.467 4.120 -0.000 0.000 0.290 512 V C 0.660 176.749 176.094 -0.008 0.000 1.037 512 V CA -0.510 61.795 62.300 0.008 0.000 0.908 512 V CB 1.622 33.444 31.823 -0.003 0.000 0.985 512 V HN 0.853 nan 8.190 nan 0.000 0.454 513 T N 4.888 119.442 114.554 0.000 0.000 2.794 513 T HA 0.507 4.856 4.350 -0.000 0.000 0.296 513 T C 0.001 174.692 174.700 -0.016 0.000 0.949 513 T CA -0.115 61.960 62.100 -0.042 0.000 1.101 513 T CB 0.876 69.717 68.868 -0.045 0.000 0.905 513 T HN 0.784 nan 8.240 nan 0.000 0.516 514 V N 0.160 120.024 119.914 -0.083 0.000 3.156 514 V HA 1.037 5.156 4.120 -0.000 0.000 0.311 514 V C -0.731 175.321 176.094 -0.071 0.000 1.208 514 V CA -1.633 60.649 62.300 -0.030 0.000 1.063 514 V CB 1.673 33.451 31.823 -0.075 0.000 1.098 514 V HN 0.922 nan 8.190 nan 0.000 0.452 515 A N 0.567 123.393 122.820 0.009 0.000 2.331 515 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 515 A C -0.835 176.730 177.584 -0.032 0.000 1.138 515 A CA -0.658 51.382 52.037 0.006 0.000 0.790 515 A CB 1.531 20.602 19.000 0.119 0.000 1.206 515 A HN 1.374 nan 8.150 nan 0.000 0.470 516 V N 2.666 122.539 119.914 -0.069 0.000 2.448 516 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 516 V C 0.078 176.146 176.094 -0.043 0.000 1.025 516 V CA -0.669 61.577 62.300 -0.091 0.000 0.859 516 V CB 1.532 33.213 31.823 -0.237 0.000 0.988 516 V HN 0.931 nan 8.190 nan 0.000 0.431 517 K N 6.191 126.597 120.400 0.011 0.000 2.159 517 K HA 0.869 5.188 4.320 -0.000 0.000 0.266 517 K C -0.566 176.093 176.600 0.098 0.000 0.975 517 K CA -0.534 55.778 56.287 0.041 0.000 0.865 517 K CB 1.243 33.768 32.500 0.041 0.000 1.087 517 K HN 0.857 nan 8.250 nan 0.000 0.446 518 M N 1.927 121.591 119.600 0.106 0.000 2.813 518 M HA 0.394 4.874 4.480 -0.000 0.000 0.270 518 M C -1.440 174.917 176.300 0.095 0.000 1.267 518 M CA -1.161 54.237 55.300 0.164 0.000 0.822 518 M CB 1.046 33.826 32.600 0.300 0.000 1.671 518 M HN 0.283 nan 8.290 nan 0.000 0.468 519 L N 1.791 123.062 121.223 0.080 0.000 2.417 519 L HA 0.430 4.769 4.340 -0.000 0.000 0.268 519 L C 0.048 176.947 176.870 0.047 0.000 1.158 519 L CA -0.465 54.402 54.840 0.045 0.000 0.819 519 L CB 0.817 42.891 42.059 0.024 0.000 1.112 519 L HN 0.693 nan 8.230 nan 0.000 0.458 520 K N 0.749 121.169 120.400 0.032 0.000 2.127 520 K HA 0.101 4.421 4.320 -0.000 0.000 0.240 520 K C 0.290 176.904 176.600 0.023 0.000 1.024 520 K CA -0.757 55.548 56.287 0.029 0.000 0.918 520 K CB 0.692 33.205 32.500 0.022 0.000 1.108 520 K HN 0.395 nan 8.250 nan 0.000 0.485 521 D N 1.210 121.623 120.400 0.021 0.000 2.178 521 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 521 D C 0.595 176.901 176.300 0.010 0.000 0.974 521 D CA 1.195 55.204 54.000 0.016 0.000 0.841 521 D CB -0.043 40.766 40.800 0.015 0.000 0.953 521 D HN 0.542 nan 8.370 nan 0.000 0.478 522 D N -0.339 120.067 120.400 0.010 0.000 2.352 522 D HA 0.148 4.788 4.640 -0.000 0.000 0.236 522 D C 0.202 176.505 176.300 0.006 0.000 1.148 522 D CA -0.249 53.755 54.000 0.007 0.000 0.844 522 D CB -0.746 40.058 40.800 0.007 0.000 0.933 522 D HN 0.034 nan 8.370 nan 0.000 0.507 523 A N 0.661 123.485 122.820 0.006 0.000 2.520 523 A HA 0.449 4.768 4.320 -0.000 0.000 0.235 523 A C 0.899 178.484 177.584 0.000 0.000 1.065 523 A CA 0.212 52.251 52.037 0.004 0.000 0.764 523 A CB 0.018 19.022 19.000 0.005 0.000 1.002 523 A HN 0.419 nan 8.150 nan 0.000 0.502 524 T N -1.453 113.100 114.554 -0.002 0.000 2.949 524 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 524 T C 0.881 175.578 174.700 -0.006 0.000 1.034 524 T CA 0.116 62.213 62.100 -0.004 0.000 1.018 524 T CB 1.368 70.233 68.868 -0.004 0.000 1.135 524 T HN 0.739 nan 8.240 nan 0.000 0.532 525 E N 0.389 120.585 120.200 -0.007 0.000 2.058 525 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 525 E C 1.868 178.462 176.600 -0.010 0.000 0.997 525 E CA 1.379 57.774 56.400 -0.009 0.000 0.801 525 E CB -0.112 29.583 29.700 -0.009 0.000 0.746 525 E HN 0.605 nan 8.360 nan 0.000 0.450 526 K N 1.077 121.471 120.400 -0.010 0.000 2.103 526 K HA -0.182 4.137 4.320 -0.000 0.000 0.207 526 K C 1.632 178.225 176.600 -0.013 0.000 1.048 526 K CA 2.012 58.291 56.287 -0.013 0.000 0.930 526 K CB -0.269 32.223 32.500 -0.013 0.000 0.716 526 K HN 0.217 nan 8.250 nan 0.000 0.444 527 D N 0.117 120.511 120.400 -0.010 0.000 2.104 527 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 527 D C 1.840 178.135 176.300 -0.008 0.000 0.994 527 D CA 1.210 55.205 54.000 -0.008 0.000 0.830 527 D CB -0.303 40.495 40.800 -0.003 0.000 0.959 527 D HN 0.152 nan 8.370 nan 0.000 0.452 528 L N 1.349 122.567 121.223 -0.009 0.000 1.970 528 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 528 L C 2.426 179.288 176.870 -0.014 0.000 1.071 528 L CA 2.401 57.235 54.840 -0.011 0.000 0.751 528 L CB -1.087 40.964 42.059 -0.013 0.000 0.889 528 L HN 0.072 nan 8.230 nan 0.000 0.432 529 S N -1.848 113.842 115.700 -0.016 0.000 2.419 529 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 529 S C 1.770 176.357 174.600 -0.023 0.000 1.016 529 S CA 1.240 59.428 58.200 -0.020 0.000 0.974 529 S CB -0.785 62.404 63.200 -0.019 0.000 0.786 529 S HN 0.565 nan 8.310 nan 0.000 0.492 530 D N 1.115 121.502 120.400 -0.021 0.000 2.149 530 D HA 0.007 4.646 4.640 -0.000 0.000 0.201 530 D C 1.854 178.141 176.300 -0.022 0.000 0.972 530 D CA 0.812 54.798 54.000 -0.024 0.000 0.835 530 D CB -0.287 40.499 40.800 -0.024 0.000 0.966 530 D HN 0.386 nan 8.370 nan 0.000 0.476 531 L N 0.687 121.901 121.223 -0.015 0.000 2.141 531 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 531 L C 2.112 178.969 176.870 -0.022 0.000 1.094 531 L CA 1.142 55.976 54.840 -0.010 0.000 0.763 531 L CB -0.359 41.701 42.059 0.002 0.000 0.908 531 L HN -0.175 nan 8.230 nan 0.000 0.437 532 V N -1.022 118.876 119.914 -0.026 0.000 2.548 532 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 532 V C 2.448 178.512 176.094 -0.050 0.000 1.055 532 V CA 1.664 63.942 62.300 -0.037 0.000 1.065 532 V CB -0.392 31.412 31.823 -0.031 0.000 0.681 532 V HN 0.498 nan 8.190 nan 0.000 0.462 533 S N -0.612 115.062 115.700 -0.043 0.000 2.371 533 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 533 S C 1.945 176.514 174.600 -0.052 0.000 1.029 533 S CA 1.300 59.472 58.200 -0.047 0.000 0.978 533 S CB -0.186 62.991 63.200 -0.040 0.000 0.833 533 S HN 0.718 nan 8.310 nan 0.000 0.466 534 E N 1.303 121.481 120.200 -0.038 0.000 2.058 534 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 534 E C 2.077 178.632 176.600 -0.074 0.000 0.997 534 E CA 1.164 57.552 56.400 -0.020 0.000 0.801 534 E CB -0.193 29.510 29.700 0.005 0.000 0.746 534 E HN 0.510 nan 8.360 nan 0.000 0.450 535 M N 0.436 119.978 119.600 -0.097 0.000 2.117 535 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 535 M C 1.770 177.926 176.300 -0.240 0.000 1.065 535 M CA 1.541 56.740 55.300 -0.168 0.000 1.114 535 M CB 0.070 32.586 32.600 -0.139 0.000 1.361 535 M HN -0.029 nan 8.290 nan 0.000 0.408 536 E N 0.239 120.333 120.200 -0.177 0.000 2.106 536 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 536 E C 2.014 178.508 176.600 -0.177 0.000 0.984 536 E CA 1.133 57.427 56.400 -0.177 0.000 0.806 536 E CB -0.368 29.268 29.700 -0.107 0.000 0.750 536 E HN 0.533 nan 8.360 nan 0.000 0.458 537 M N -0.256 119.254 119.600 -0.150 0.000 2.175 537 M HA -0.040 4.439 4.480 -0.000 0.000 0.264 537 M C 2.182 178.330 176.300 -0.254 0.000 1.063 537 M CA 1.135 56.348 55.300 -0.144 0.000 1.119 537 M CB -0.563 31.992 32.600 -0.075 0.000 1.377 537 M HN 0.129 nan 8.290 nan 0.000 0.415 538 M N -0.813 118.584 119.600 -0.338 0.000 2.374 538 M HA -0.209 4.270 4.480 -0.000 0.000 0.264 538 M C 1.830 177.905 176.300 -0.374 0.000 1.067 538 M CA 1.284 56.323 55.300 -0.434 0.000 1.103 538 M CB -0.240 32.112 32.600 -0.413 0.000 1.402 538 M HN 0.169 nan 8.290 nan 0.000 0.444 539 K N -0.127 120.035 120.400 -0.397 0.000 2.044 539 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 539 K C 1.997 178.551 176.600 -0.077 0.000 1.049 539 K CA 0.966 57.033 56.287 -0.367 0.000 0.945 539 K CB 0.005 32.233 32.500 -0.453 0.000 0.724 539 K HN 0.254 nan 8.250 nan 0.000 0.440 540 M N 0.779 120.326 119.600 -0.087 0.000 2.175 540 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 540 M C 2.253 178.549 176.300 -0.007 0.000 1.063 540 M CA 1.440 56.726 55.300 -0.024 0.000 1.119 540 M CB -0.671 31.906 32.600 -0.038 0.000 1.377 540 M HN 0.152 nan 8.290 nan 0.000 0.415 541 I N -0.097 120.444 120.570 -0.048 0.000 2.208 541 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 541 I C 1.297 177.498 176.117 0.139 0.000 1.097 541 I CA 1.076 62.374 61.300 -0.003 0.000 1.363 541 I CB -0.600 37.358 38.000 -0.071 0.000 1.051 541 I HN 0.478 nan 8.210 nan 0.000 0.413 542 G N 0.944 109.826 108.800 0.136 0.000 2.712 542 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.683 542 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.683 542 G C -0.469 174.541 174.900 0.183 0.000 1.320 542 G CA -0.468 44.753 45.100 0.203 0.000 0.847 542 G HN 0.286 nan 8.290 nan 0.000 0.553 543 K N 0.009 120.476 120.400 0.111 0.000 2.174 543 K HA 0.616 4.936 4.320 -0.000 0.000 0.275 543 K C -0.299 176.228 176.600 -0.121 0.000 1.015 543 K CA -0.779 55.520 56.287 0.020 0.000 0.933 543 K CB 0.718 33.221 32.500 0.005 0.000 1.025 543 K HN 0.877 nan 8.250 nan 0.000 0.463 544 H N 2.805 121.726 119.070 -0.248 0.000 3.085 544 H HA 0.065 4.621 4.556 -0.000 0.000 0.356 544 H C -0.158 175.049 175.328 -0.201 0.000 1.178 544 H CA -0.487 55.325 56.048 -0.392 0.000 1.214 544 H CB 1.756 31.041 29.762 -0.796 0.000 1.881 544 H HN 0.792 nan 8.280 nan 0.000 0.538 545 K N 2.982 123.094 120.400 -0.480 0.000 2.059 545 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 545 K C -0.112 176.537 176.600 0.081 0.000 1.050 545 K CA 2.251 58.430 56.287 -0.180 0.000 0.927 545 K CB 0.010 32.343 32.500 -0.279 0.000 0.714 545 K HN 0.506 nan 8.250 nan 0.000 0.447 546 N N 0.163 119.096 118.700 0.389 0.000 2.376 546 N HA 0.257 4.997 4.740 -0.000 0.000 0.249 546 N C -1.085 174.494 175.510 0.114 0.000 1.140 546 N CA -0.030 53.123 53.050 0.172 0.000 0.870 546 N CB 0.617 39.160 38.487 0.093 0.000 1.124 546 N HN 0.103 nan 8.380 nan 0.000 0.505 547 I N 0.607 121.265 120.570 0.148 0.000 2.534 547 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 547 I C -0.550 175.642 176.117 0.126 0.000 1.077 547 I CA -1.001 60.398 61.300 0.165 0.000 1.051 547 I CB 1.962 40.074 38.000 0.188 0.000 1.234 547 I HN -0.030 nan 8.210 nan 0.000 0.425 548 I N 7.333 128.000 120.570 0.162 0.000 2.752 548 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 548 I C -0.041 176.106 176.117 0.051 0.000 1.197 548 I CA 0.591 61.954 61.300 0.105 0.000 1.432 548 I CB -0.075 38.014 38.000 0.149 0.000 1.359 548 I HN 0.674 nan 8.210 nan 0.000 0.571 549 N N 7.267 125.982 118.700 0.025 0.000 2.370 549 N HA 0.199 4.939 4.740 -0.000 0.000 0.303 549 N C -0.926 174.589 175.510 0.009 0.000 1.103 549 N CA -0.787 52.267 53.050 0.006 0.000 0.848 549 N CB 2.097 40.602 38.487 0.030 0.000 1.235 549 N HN 0.392 nan 8.380 nan 0.000 0.496 550 L N 1.427 122.644 121.223 -0.009 0.000 2.367 550 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 550 L C 0.646 177.620 176.870 0.174 0.000 1.129 550 L CA 0.031 54.867 54.840 -0.007 0.000 0.839 550 L CB 0.204 42.126 42.059 -0.229 0.000 1.133 550 L HN 0.695 nan 8.230 nan 0.000 0.453 551 L N 4.593 125.886 121.223 0.116 0.000 2.515 551 L HA 0.501 4.840 4.340 -0.000 0.000 0.223 551 L C 0.957 177.923 176.870 0.158 0.000 1.079 551 L CA 0.417 55.319 54.840 0.103 0.000 0.857 551 L CB -0.166 41.866 42.059 -0.044 0.000 1.050 551 L HN 0.879 nan 8.230 nan 0.000 0.476 552 G N -0.403 108.520 108.800 0.206 0.000 2.343 552 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 552 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 552 G C -2.144 172.864 174.900 0.180 0.000 1.295 552 G CA -0.041 45.235 45.100 0.294 0.000 0.869 552 G HN 0.146 nan 8.290 nan 0.000 0.522 553 A N -1.823 121.144 122.820 0.245 0.000 2.605 553 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 553 A C -0.981 176.754 177.584 0.252 0.000 1.062 553 A CA -0.036 52.123 52.037 0.203 0.000 0.682 553 A CB 1.087 20.152 19.000 0.109 0.000 1.278 553 A HN 1.823 nan 8.150 nan 0.000 0.410 554 C N 2.355 121.805 119.300 0.250 0.000 2.206 554 C HA 0.563 5.022 4.460 -0.000 0.000 0.324 554 C C 1.612 176.643 174.990 0.069 0.000 1.120 554 C CA 0.374 59.509 59.018 0.195 0.000 1.546 554 C CB -0.745 27.164 27.740 0.281 0.000 2.023 554 C HN 0.948 nan 8.230 nan 0.000 0.448 555 T N -1.333 113.255 114.554 0.057 0.000 3.044 555 T HA 0.147 4.497 4.350 -0.000 0.000 0.260 555 T C 0.311 175.009 174.700 -0.004 0.000 1.019 555 T CA 0.174 62.282 62.100 0.014 0.000 0.921 555 T CB 0.180 69.066 68.868 0.031 0.000 1.053 555 T HN 0.535 nan 8.240 nan 0.000 0.533 556 Q N 1.948 121.748 119.800 0.001 0.000 2.309 556 Q HA 0.319 4.658 4.340 -0.000 0.000 0.264 556 Q C -0.666 175.319 176.000 -0.026 0.000 1.008 556 Q CA -0.329 55.469 55.803 -0.008 0.000 0.853 556 Q CB 1.311 30.053 28.738 0.006 0.000 1.314 556 Q HN 0.396 nan 8.270 nan 0.000 0.448 557 D N 1.498 121.880 120.400 -0.029 0.000 2.980 557 D HA -0.150 4.490 4.640 -0.000 0.000 0.218 557 D C 0.390 176.658 176.300 -0.054 0.000 1.225 557 D CA 1.662 55.641 54.000 -0.035 0.000 0.804 557 D CB -0.971 39.815 40.800 -0.024 0.000 0.906 557 D HN 0.854 nan 8.370 nan 0.000 0.396 558 G N -0.258 108.495 108.800 -0.078 0.000 2.369 558 G HA2 0.257 4.216 3.960 -0.000 0.000 0.295 558 G HA3 0.257 4.216 3.960 -0.000 0.000 0.295 558 G C -2.876 171.908 174.900 -0.193 0.000 1.298 558 G CA -1.029 43.998 45.100 -0.122 0.000 0.940 558 G HN 0.150 nan 8.290 nan 0.000 0.536 559 P HA 0.394 nan 4.420 nan 0.000 0.267 559 P C -0.103 176.898 177.300 -0.498 0.000 1.200 559 P CA -0.402 62.467 63.100 -0.385 0.000 0.772 559 P CB 0.558 31.956 31.700 -0.503 0.000 0.855 560 L N 4.277 125.337 121.223 -0.272 0.000 2.360 560 L HA 0.244 4.584 4.340 -0.000 0.000 0.276 560 L C -1.175 175.669 176.870 -0.045 0.000 1.121 560 L CA 0.129 54.881 54.840 -0.146 0.000 0.845 560 L CB -0.625 41.406 42.059 -0.047 0.000 1.143 560 L HN 0.207 nan 8.230 nan 0.000 0.452 561 Y N 4.797 125.117 120.300 0.033 0.000 2.338 561 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 561 Y C -0.315 175.603 175.900 0.030 0.000 0.965 561 Y CA -1.230 56.893 58.100 0.038 0.000 1.208 561 Y CB 1.675 40.174 38.460 0.065 0.000 1.132 561 Y HN 0.267 nan 8.280 nan 0.000 0.469 562 V N 6.112 126.129 119.914 0.172 0.000 2.368 562 V HA 0.317 4.437 4.120 -0.000 0.000 0.266 562 V C 0.229 176.346 176.094 0.038 0.000 1.045 562 V CA -0.549 61.791 62.300 0.068 0.000 0.899 562 V CB 0.376 32.212 31.823 0.022 0.000 1.006 562 V HN 0.520 nan 8.190 nan 0.000 0.470 563 I N 6.667 127.250 120.570 0.020 0.000 2.304 563 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 563 I C 0.064 176.164 176.117 -0.028 0.000 1.018 563 I CA -0.453 60.829 61.300 -0.031 0.000 1.260 563 I CB 1.374 39.314 38.000 -0.099 0.000 1.390 563 I HN 0.531 nan 8.210 nan 0.000 0.475 564 V N 2.949 122.855 119.914 -0.014 0.000 3.126 564 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 564 V C 0.330 176.440 176.094 0.026 0.000 1.138 564 V CA -1.060 61.244 62.300 0.006 0.000 1.034 564 V CB 1.599 33.432 31.823 0.018 0.000 1.075 564 V HN 0.745 nan 8.190 nan 0.000 0.442 565 A N 1.158 123.998 122.820 0.033 0.000 2.531 565 A HA 0.411 4.731 4.320 -0.000 0.000 0.236 565 A C -0.551 177.087 177.584 0.090 0.000 1.062 565 A CA 0.171 52.236 52.037 0.047 0.000 0.760 565 A CB -0.408 18.605 19.000 0.022 0.000 0.995 565 A HN 1.514 nan 8.150 nan 0.000 0.501 566 Y N 2.398 122.686 120.300 -0.020 0.000 2.341 566 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 566 Y C 0.200 176.093 175.900 -0.011 0.000 0.997 566 Y CA -1.047 57.043 58.100 -0.016 0.000 1.149 566 Y CB 0.667 39.115 38.460 -0.021 0.000 1.171 566 Y HN 0.767 nan 8.280 nan 0.000 0.494 567 A N 4.869 127.375 122.820 -0.523 0.000 2.366 567 A HA 0.372 4.692 4.320 -0.000 0.000 0.322 567 A C 1.093 178.197 177.584 -0.801 0.000 1.397 567 A CA 0.049 51.764 52.037 -0.537 0.000 0.984 567 A CB -0.379 18.477 19.000 -0.239 0.000 1.149 567 A HN 1.023 nan 8.150 nan 0.000 0.540 568 S N 2.667 117.804 115.700 -0.938 0.000 2.402 568 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 568 S C 1.274 175.774 174.600 -0.166 0.000 1.030 568 S CA 1.337 59.203 58.200 -0.556 0.000 1.003 568 S CB -0.197 62.862 63.200 -0.236 0.000 0.813 568 S HN 0.613 nan 8.310 nan 0.000 0.477 569 K N 1.921 122.241 120.400 -0.133 0.000 2.487 569 K HA 0.266 4.585 4.320 -0.000 0.000 0.192 569 K C 1.453 178.075 176.600 0.036 0.000 1.027 569 K CA 0.597 56.890 56.287 0.011 0.000 1.054 569 K CB -0.936 31.590 32.500 0.044 0.000 0.824 569 K HN 0.604 nan 8.250 nan 0.000 0.510 570 G N 2.614 111.396 108.800 -0.029 0.000 2.752 570 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.234 570 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.234 570 G C -0.370 174.525 174.900 -0.009 0.000 1.367 570 G CA -0.191 44.915 45.100 0.010 0.000 0.879 570 G HN 0.536 nan 8.290 nan 0.000 0.563 571 N N -0.579 118.130 118.700 0.014 0.000 2.453 571 N HA 0.358 5.098 4.740 -0.000 0.000 0.253 571 N C 1.415 176.939 175.510 0.023 0.000 1.252 571 N CA 0.157 53.206 53.050 -0.001 0.000 0.917 571 N CB 0.847 39.339 38.487 0.009 0.000 1.117 571 N HN 1.102 nan 8.380 nan 0.000 0.442 572 L N 0.917 122.127 121.223 -0.021 0.000 2.042 572 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 572 L C 2.450 179.382 176.870 0.105 0.000 1.076 572 L CA 1.728 56.568 54.840 0.000 0.000 0.749 572 L CB -0.729 41.296 42.059 -0.056 0.000 0.893 572 L HN 0.817 nan 8.230 nan 0.000 0.432 573 R N -0.366 120.180 120.500 0.076 0.000 2.070 573 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 573 R C 2.271 178.627 176.300 0.093 0.000 1.138 573 R CA 2.124 58.277 56.100 0.089 0.000 0.936 573 R CB -0.505 29.846 30.300 0.086 0.000 0.839 573 R HN 0.549 nan 8.270 nan 0.000 0.429 574 E N 0.356 120.610 120.200 0.089 0.000 2.085 574 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 574 E C 1.618 178.273 176.600 0.092 0.000 0.994 574 E CA 1.599 58.045 56.400 0.077 0.000 0.801 574 E CB -1.222 28.521 29.700 0.072 0.000 0.743 574 E HN 0.668 nan 8.360 nan 0.000 0.453 575 Y N 0.836 121.129 120.300 -0.013 0.000 2.053 575 Y HA -0.208 4.341 4.550 -0.000 0.000 0.277 575 Y C 2.366 178.248 175.900 -0.031 0.000 1.159 575 Y CA 2.372 60.458 58.100 -0.024 0.000 1.125 575 Y CB -0.351 38.090 38.460 -0.033 0.000 0.969 575 Y HN 0.209 nan 8.280 nan 0.000 0.492 576 L N -0.146 121.158 121.223 0.135 0.000 1.970 576 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 576 L C 2.667 179.494 176.870 -0.071 0.000 1.071 576 L CA 1.848 56.687 54.840 -0.001 0.000 0.751 576 L CB -0.670 41.414 42.059 0.042 0.000 0.889 576 L HN 0.153 nan 8.230 nan 0.000 0.432 577 R N -0.129 120.358 120.500 -0.022 0.000 2.117 577 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 577 R C 2.385 178.651 176.300 -0.056 0.000 1.143 577 R CA 1.402 57.486 56.100 -0.026 0.000 0.968 577 R CB -0.599 29.706 30.300 0.008 0.000 0.863 577 R HN 0.434 nan 8.270 nan 0.000 0.444 578 A N 2.002 124.773 122.820 -0.083 0.000 1.865 578 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 578 A C 1.388 178.889 177.584 -0.139 0.000 1.191 578 A CA 1.388 53.360 52.037 -0.109 0.000 0.623 578 A CB -0.286 18.631 19.000 -0.139 0.000 0.826 578 A HN 0.235 nan 8.150 nan 0.000 0.444 579 R N 0.481 120.857 120.500 -0.208 0.000 4.141 579 R HA 0.290 4.630 4.340 -0.000 0.000 0.281 579 R C -0.758 175.470 176.300 -0.121 0.000 1.608 579 R CA -0.173 55.820 56.100 -0.179 0.000 1.426 579 R CB -0.516 29.634 30.300 -0.250 0.000 1.432 579 R HN 0.393 nan 8.270 nan 0.000 0.708 580 R N 1.348 121.796 120.500 -0.087 0.000 2.457 580 R HA 0.346 4.686 4.340 -0.000 0.000 0.284 580 R C -2.229 174.042 176.300 -0.048 0.000 1.024 580 R CA -1.906 54.156 56.100 -0.062 0.000 1.025 580 R CB 0.679 30.950 30.300 -0.049 0.000 1.063 580 R HN 0.109 nan 8.270 nan 0.000 0.493 581 P HA -0.017 nan 4.420 nan 0.000 0.261 581 P C -2.107 175.178 177.300 -0.025 0.000 1.173 581 P CA -0.421 62.662 63.100 -0.028 0.000 0.760 581 P CB -0.054 31.633 31.700 -0.022 0.000 0.783 596 E N 1.281 121.434 120.200 -0.078 0.000 2.207 596 E HA 0.388 4.738 4.350 -0.000 0.000 0.250 596 E C -0.039 176.512 176.600 -0.082 0.000 0.890 596 E CA -0.500 55.861 56.400 -0.064 0.000 0.749 596 E CB 0.603 30.274 29.700 -0.049 0.000 1.193 596 E HN 0.284 nan 8.360 nan 0.000 0.423 597 Q N 0.745 120.507 119.800 -0.063 0.000 2.498 597 Q HA 0.091 4.430 4.340 -0.000 0.000 0.299 597 Q C 0.291 176.259 176.000 -0.054 0.000 1.178 597 Q CA 0.396 56.162 55.803 -0.062 0.000 0.997 597 Q CB 0.344 29.061 28.738 -0.035 0.000 1.306 597 Q HN 0.583 nan 8.270 nan 0.000 0.468 598 M N 1.644 121.214 119.600 -0.050 0.000 2.238 598 M HA 0.198 4.678 4.480 -0.000 0.000 0.350 598 M C 0.155 176.457 176.300 0.004 0.000 1.138 598 M CA -0.321 54.961 55.300 -0.031 0.000 1.040 598 M CB 1.201 33.770 32.600 -0.051 0.000 1.639 598 M HN 0.745 nan 8.290 nan 0.000 0.451 599 T N -0.931 113.637 114.554 0.023 0.000 2.816 599 T HA 0.248 4.597 4.350 -0.000 0.000 0.282 599 T C 0.961 175.724 174.700 0.106 0.000 0.993 599 T CA -0.544 61.598 62.100 0.071 0.000 0.994 599 T CB 0.893 69.803 68.868 0.070 0.000 1.025 599 T HN 0.519 nan 8.240 nan 0.000 0.529 600 F N 1.136 121.106 119.950 0.033 0.000 2.095 600 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 600 F C 2.483 178.333 175.800 0.083 0.000 1.104 600 F CA 1.869 59.916 58.000 0.078 0.000 1.232 600 F CB -0.379 38.668 39.000 0.077 0.000 0.987 600 F HN 0.729 nan 8.300 nan 0.000 0.475 601 K N 0.174 120.587 120.400 0.022 0.000 2.032 601 K HA -0.230 4.089 4.320 -0.000 0.000 0.209 601 K C 1.846 178.379 176.600 -0.111 0.000 1.048 601 K CA 2.057 58.297 56.287 -0.079 0.000 0.927 601 K CB -0.442 32.077 32.500 0.031 0.000 0.712 601 K HN 0.222 nan 8.250 nan 0.000 0.441 602 D N 0.823 121.190 120.400 -0.056 0.000 2.158 602 D HA -0.179 4.460 4.640 -0.000 0.000 0.197 602 D C 1.960 178.195 176.300 -0.108 0.000 0.995 602 D CA 1.037 55.008 54.000 -0.048 0.000 0.846 602 D CB -0.080 40.714 40.800 -0.010 0.000 0.941 602 D HN 0.274 nan 8.370 nan 0.000 0.456 603 L N 0.061 121.165 121.223 -0.198 0.000 2.023 603 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 603 L C 2.595 179.274 176.870 -0.319 0.000 1.073 603 L CA 0.548 55.166 54.840 -0.370 0.000 0.745 603 L CB -0.486 41.228 42.059 -0.575 0.000 0.900 603 L HN -0.075 nan 8.230 nan 0.000 0.435 604 V N -0.630 119.120 119.914 -0.274 0.000 2.332 604 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 604 V C 2.768 178.857 176.094 -0.008 0.000 1.055 604 V CA 2.080 64.312 62.300 -0.113 0.000 1.038 604 V CB -0.451 31.208 31.823 -0.274 0.000 0.651 604 V HN 0.485 nan 8.190 nan 0.000 0.450 605 S N -1.148 114.530 115.700 -0.037 0.000 2.356 605 S HA -0.281 4.189 4.470 -0.000 0.000 0.223 605 S C 2.167 176.827 174.600 0.100 0.000 1.032 605 S CA 1.982 60.212 58.200 0.050 0.000 1.005 605 S CB -0.722 62.485 63.200 0.011 0.000 0.867 605 S HN 0.720 nan 8.310 nan 0.000 0.449 606 C N 1.299 120.600 119.300 0.002 0.000 2.398 606 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 606 C C 2.796 177.799 174.990 0.022 0.000 1.222 606 C CA 2.091 61.096 59.018 -0.023 0.000 1.746 606 C CB -1.927 25.753 27.740 -0.101 0.000 2.039 606 C HN 0.727 nan 8.230 nan 0.000 0.470 607 T N -0.618 113.957 114.554 0.034 0.000 2.708 607 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 607 T C 1.497 176.356 174.700 0.266 0.000 1.037 607 T CA 2.003 64.184 62.100 0.135 0.000 1.146 607 T CB -0.767 68.219 68.868 0.196 0.000 0.865 607 T HN 0.775 nan 8.240 nan 0.000 0.435 608 Y N 2.044 122.420 120.300 0.126 0.000 2.207 608 Y HA -0.225 4.324 4.550 -0.000 0.000 0.287 608 Y C 2.503 178.466 175.900 0.106 0.000 1.156 608 Y CA 1.431 59.602 58.100 0.118 0.000 1.182 608 Y CB -0.451 38.049 38.460 0.066 0.000 0.979 608 Y HN 0.254 nan 8.280 nan 0.000 0.521 609 Q N 0.089 119.899 119.800 0.017 0.000 2.020 609 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 609 Q C 2.332 178.276 176.000 -0.092 0.000 0.982 609 Q CA 2.078 57.827 55.803 -0.091 0.000 0.838 609 Q CB -0.330 28.428 28.738 0.034 0.000 0.899 609 Q HN 0.530 nan 8.270 nan 0.000 0.423 610 L N 0.188 121.427 121.223 0.026 0.000 2.191 610 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 610 L C 2.414 179.336 176.870 0.087 0.000 1.103 610 L CA 0.796 55.689 54.840 0.089 0.000 0.769 610 L CB -0.493 41.674 42.059 0.180 0.000 0.908 610 L HN 0.203 nan 8.230 nan 0.000 0.438 611 A N -0.344 122.521 122.820 0.076 0.000 2.015 611 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 611 A C 2.368 179.789 177.584 -0.273 0.000 1.163 611 A CA 0.966 52.885 52.037 -0.197 0.000 0.646 611 A CB -0.242 18.701 19.000 -0.095 0.000 0.806 611 A HN 0.237 nan 8.150 nan 0.000 0.448 612 R N -0.594 119.735 120.500 -0.285 0.000 2.062 612 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 612 R C 2.439 178.566 176.300 -0.288 0.000 1.128 612 R CA 1.270 57.221 56.100 -0.249 0.000 0.960 612 R CB -1.452 28.706 30.300 -0.236 0.000 0.855 612 R HN 0.482 nan 8.270 nan 0.000 0.432 613 G N 1.609 110.237 108.800 -0.287 0.000 2.476 613 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 613 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 613 G C 1.441 176.151 174.900 -0.316 0.000 1.164 613 G CA 0.838 45.731 45.100 -0.345 0.000 0.768 613 G HN 0.108 nan 8.290 nan 0.000 0.560 614 M N 0.447 119.782 119.600 -0.441 0.000 2.132 614 M HA 0.031 4.510 4.480 -0.000 0.000 0.263 614 M C 2.265 178.171 176.300 -0.656 0.000 1.065 614 M CA 1.144 55.988 55.300 -0.761 0.000 1.122 614 M CB -1.187 30.421 32.600 -1.654 0.000 1.365 614 M HN 0.506 nan 8.290 nan 0.000 0.411 615 E N -0.518 119.414 120.200 -0.446 0.000 2.118 615 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 615 E C 2.052 178.581 176.600 -0.117 0.000 0.992 615 E CA 1.377 57.679 56.400 -0.162 0.000 0.804 615 E CB -0.222 29.439 29.700 -0.064 0.000 0.741 615 E HN 0.564 nan 8.360 nan 0.000 0.458 616 Y N 0.186 120.329 120.300 -0.262 0.000 2.184 616 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 616 Y C 2.078 177.896 175.900 -0.138 0.000 1.129 616 Y CA 1.043 59.024 58.100 -0.199 0.000 1.144 616 Y CB -0.226 37.997 38.460 -0.396 0.000 0.995 616 Y HN 0.083 nan 8.280 nan 0.000 0.513 617 L N 0.851 121.910 121.223 -0.274 0.000 2.081 617 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 617 L C 2.564 179.334 176.870 -0.168 0.000 1.080 617 L CA 2.104 56.816 54.840 -0.214 0.000 0.754 617 L CB -1.299 40.738 42.059 -0.036 0.000 0.893 617 L HN 0.422 nan 8.230 nan 0.000 0.433 618 A N -1.575 121.143 122.820 -0.171 0.000 1.929 618 A HA -0.168 4.151 4.320 -0.000 0.000 0.216 618 A C 2.440 179.853 177.584 -0.286 0.000 1.176 618 A CA 1.579 53.474 52.037 -0.237 0.000 0.628 618 A CB -0.848 17.980 19.000 -0.287 0.000 0.816 618 A HN 0.563 nan 8.150 nan 0.000 0.444 619 S N -0.987 114.564 115.700 -0.249 0.000 2.474 619 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 619 S C 1.266 175.747 174.600 -0.199 0.000 0.997 619 S CA 1.060 59.145 58.200 -0.192 0.000 0.949 619 S CB -0.190 62.926 63.200 -0.139 0.000 0.766 619 S HN 0.489 nan 8.310 nan 0.000 0.517 620 Q N 0.981 120.614 119.800 -0.277 0.000 2.222 620 Q HA 0.284 4.623 4.340 -0.000 0.000 0.206 620 Q C 0.003 175.970 176.000 -0.055 0.000 0.877 620 Q CA 0.025 55.699 55.803 -0.215 0.000 0.958 620 Q CB -0.102 28.421 28.738 -0.358 0.000 1.075 620 Q HN 0.659 nan 8.270 nan 0.000 0.483 621 K N -0.920 119.498 120.400 0.031 0.000 3.193 621 K HA -0.208 4.112 4.320 -0.000 0.000 0.294 621 K C 0.034 176.736 176.600 0.170 0.000 1.185 621 K CA 0.816 57.198 56.287 0.159 0.000 0.866 621 K CB -2.292 30.257 32.500 0.082 0.000 1.227 621 K HN 0.378 nan 8.250 nan 0.000 0.467 622 C N 1.661 121.060 119.300 0.165 0.000 2.295 622 C HA 0.632 5.092 4.460 -0.000 0.000 0.331 622 C C 0.469 175.569 174.990 0.182 0.000 1.280 622 C CA -0.989 58.106 59.018 0.129 0.000 1.746 622 C CB -0.231 27.564 27.740 0.092 0.000 2.328 622 C HN 0.343 nan 8.230 nan 0.000 0.521 623 I N 4.917 125.541 120.570 0.090 0.000 2.377 623 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 623 I C 1.011 177.144 176.117 0.026 0.000 0.987 623 I CA -0.442 60.913 61.300 0.093 0.000 1.185 623 I CB 1.064 39.071 38.000 0.012 0.000 1.341 623 I HN 0.785 nan 8.210 nan 0.000 0.455 624 H N 6.398 125.464 119.070 -0.007 0.000 2.317 624 H HA 0.067 4.623 4.556 -0.000 0.000 0.304 624 H C 0.905 176.130 175.328 -0.172 0.000 1.067 624 H CA 1.775 57.764 56.048 -0.098 0.000 1.352 624 H CB 0.431 30.125 29.762 -0.115 0.000 1.398 624 H HN 0.820 nan 8.280 nan 0.000 0.510 625 R N -0.679 119.820 120.500 -0.002 0.000 3.922 625 R HA -0.177 4.163 4.340 -0.000 0.000 0.447 625 R C -0.330 176.017 176.300 0.078 0.000 1.035 625 R CA 1.270 57.278 56.100 -0.154 0.000 1.289 625 R CB -1.336 28.623 30.300 -0.569 0.000 1.906 625 R HN 0.298 nan 8.270 nan 0.000 0.540 626 D N 0.148 120.688 120.400 0.234 0.000 2.908 626 D HA 0.170 4.810 4.640 -0.000 0.000 0.361 626 D C -1.026 175.404 176.300 0.217 0.000 1.416 626 D CA -0.420 53.675 54.000 0.159 0.000 0.796 626 D CB 0.327 41.103 40.800 -0.041 0.000 1.185 626 D HN -0.028 nan 8.370 nan 0.000 0.451 627 L N 1.568 122.923 121.223 0.220 0.000 2.410 627 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 627 L C -0.164 176.733 176.870 0.044 0.000 1.144 627 L CA 0.287 55.151 54.840 0.040 0.000 0.863 627 L CB 0.657 42.818 42.059 0.171 0.000 1.140 627 L HN 0.251 nan 8.230 nan 0.000 0.463 628 A N 3.490 126.268 122.820 -0.070 0.000 2.590 628 A HA 0.629 4.949 4.320 -0.000 0.000 0.294 628 A C 0.458 178.023 177.584 -0.032 0.000 1.046 628 A CA -0.128 51.844 52.037 -0.107 0.000 0.684 628 A CB 0.013 18.527 19.000 -0.809 0.000 1.279 628 A HN 0.921 nan 8.150 nan 0.000 0.415 629 A N 1.234 124.113 122.820 0.099 0.000 1.903 629 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 629 A C 1.968 179.550 177.584 -0.002 0.000 1.191 629 A CA 2.463 54.534 52.037 0.057 0.000 0.638 629 A CB -0.777 18.296 19.000 0.123 0.000 0.823 629 A HN 1.400 nan 8.150 nan 0.000 0.451 630 R N -0.207 120.279 120.500 -0.024 0.000 2.200 630 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 630 R C 0.775 177.039 176.300 -0.061 0.000 1.127 630 R CA 1.831 57.906 56.100 -0.043 0.000 0.989 630 R CB -0.782 29.472 30.300 -0.077 0.000 0.869 630 R HN 0.665 nan 8.270 nan 0.000 0.459 631 N N 0.314 118.962 118.700 -0.087 0.000 2.251 631 N HA 0.133 4.873 4.740 -0.000 0.000 0.217 631 N C -1.252 174.209 175.510 -0.082 0.000 1.124 631 N CA -0.394 52.609 53.050 -0.078 0.000 0.843 631 N CB 1.215 39.654 38.487 -0.080 0.000 1.024 631 N HN -0.070 nan 8.380 nan 0.000 0.501 632 V N 1.833 121.705 119.914 -0.071 0.000 2.495 632 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 632 V C -0.171 175.879 176.094 -0.072 0.000 1.031 632 V CA -0.718 61.536 62.300 -0.076 0.000 0.871 632 V CB 2.185 33.958 31.823 -0.084 0.000 0.988 632 V HN 0.118 nan 8.190 nan 0.000 0.432 633 L N 4.454 125.635 121.223 -0.070 0.000 2.334 633 L HA 0.714 5.053 4.340 -0.000 0.000 0.275 633 L C -0.444 176.336 176.870 -0.150 0.000 1.036 633 L CA -0.860 53.926 54.840 -0.090 0.000 0.807 633 L CB 2.026 44.051 42.059 -0.058 0.000 1.231 633 L HN 0.474 nan 8.230 nan 0.000 0.438 634 V N 1.931 121.719 119.914 -0.211 0.000 2.444 634 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 634 V C 0.317 176.272 176.094 -0.231 0.000 1.022 634 V CA -0.264 61.859 62.300 -0.296 0.000 0.850 634 V CB 1.949 33.398 31.823 -0.623 0.000 0.992 634 V HN 0.934 nan 8.190 nan 0.000 0.426 635 T N 2.418 116.860 114.554 -0.187 0.000 2.726 635 T HA 0.203 4.553 4.350 -0.000 0.000 0.294 635 T C 1.040 175.667 174.700 -0.123 0.000 1.013 635 T CA 0.689 62.692 62.100 -0.162 0.000 0.996 635 T CB 0.816 69.613 68.868 -0.119 0.000 1.016 635 T HN 0.750 nan 8.240 nan 0.000 0.529 636 E N 0.660 120.797 120.200 -0.105 0.000 2.118 636 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 636 E C 1.359 177.944 176.600 -0.026 0.000 0.992 636 E CA 1.715 58.083 56.400 -0.053 0.000 0.804 636 E CB -0.664 29.012 29.700 -0.040 0.000 0.741 636 E HN 0.784 nan 8.360 nan 0.000 0.458 637 N N 0.567 119.245 118.700 -0.036 0.000 2.346 637 N HA 0.051 4.791 4.740 -0.000 0.000 0.225 637 N C -0.773 174.720 175.510 -0.028 0.000 1.144 637 N CA 0.142 53.179 53.050 -0.022 0.000 0.837 637 N CB 0.050 38.524 38.487 -0.021 0.000 1.069 637 N HN 0.105 nan 8.380 nan 0.000 0.487 638 N N 0.174 118.846 118.700 -0.048 0.000 2.727 638 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 638 N C -0.966 174.487 175.510 -0.095 0.000 1.048 638 N CA 0.509 53.508 53.050 -0.086 0.000 0.714 638 N CB -1.364 37.116 38.487 -0.011 0.000 0.959 638 N HN 0.055 nan 8.380 nan 0.000 0.544 639 V N 1.196 121.054 119.914 -0.094 0.000 2.439 639 V HA 0.314 4.434 4.120 -0.000 0.000 0.282 639 V C 0.934 176.969 176.094 -0.098 0.000 1.039 639 V CA -0.547 61.712 62.300 -0.069 0.000 0.913 639 V CB 1.678 33.471 31.823 -0.049 0.000 0.983 639 V HN 0.128 nan 8.190 nan 0.000 0.460 640 M N 4.420 123.973 119.600 -0.078 0.000 2.162 640 M HA 0.414 4.894 4.480 -0.000 0.000 0.356 640 M C -0.380 175.891 176.300 -0.049 0.000 1.303 640 M CA -0.399 54.847 55.300 -0.090 0.000 1.116 640 M CB 0.379 32.935 32.600 -0.073 0.000 1.632 640 M HN 0.423 nan 8.290 nan 0.000 0.469 641 K N 3.523 123.892 120.400 -0.053 0.000 2.450 641 K HA 0.578 4.897 4.320 -0.000 0.000 0.257 641 K C -0.718 175.885 176.600 0.005 0.000 0.953 641 K CA -0.178 56.106 56.287 -0.005 0.000 0.844 641 K CB 1.222 33.718 32.500 -0.007 0.000 1.103 641 K HN 0.588 nan 8.250 nan 0.000 0.429 642 I N 3.027 123.617 120.570 0.033 0.000 2.496 642 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 642 I C 0.410 176.598 176.117 0.119 0.000 1.080 642 I CA -0.019 61.272 61.300 -0.016 0.000 1.404 642 I CB 1.022 38.973 38.000 -0.082 0.000 1.403 642 I HN 0.638 nan 8.210 nan 0.000 0.539 643 A N 4.331 127.162 122.820 0.017 0.000 2.486 643 A HA 0.533 4.852 4.320 -0.000 0.000 0.277 643 A C -0.512 177.069 177.584 -0.005 0.000 1.282 643 A CA -0.458 51.671 52.037 0.154 0.000 0.784 643 A CB 1.088 20.161 19.000 0.122 0.000 1.350 643 A HN 0.761 nan 8.150 nan 0.000 0.454 644 D N -1.151 119.311 120.400 0.104 0.000 3.026 644 D HA -0.125 4.515 4.640 -0.000 0.000 0.248 644 D C -0.762 175.426 176.300 -0.188 0.000 1.100 644 D CA 0.616 54.619 54.000 0.004 0.000 0.855 644 D CB -0.889 39.892 40.800 -0.031 0.000 1.011 644 D HN 0.414 nan 8.370 nan 0.000 0.423 645 F N -0.215 119.677 119.950 -0.098 0.000 2.664 645 F HA 0.227 4.753 4.527 -0.001 0.000 0.301 645 F C 2.362 178.043 175.800 -0.198 0.000 1.126 645 F CA 0.297 58.166 58.000 -0.218 0.000 1.373 645 F CB 0.287 39.216 39.000 -0.118 0.000 1.042 645 F HN 0.264 nan 8.300 nan 0.000 0.535 646 G N 0.194 108.973 108.800 -0.035 0.000 2.462 646 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 646 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 646 G C 1.502 176.347 174.900 -0.092 0.000 1.121 646 G CA 0.738 45.809 45.100 -0.048 0.000 0.758 646 G HN 0.433 nan 8.290 nan 0.000 0.559 647 L N 0.216 121.336 121.223 -0.171 0.000 2.693 647 L HA 0.397 4.737 4.340 -0.000 0.000 0.235 647 L C 1.581 178.311 176.870 -0.232 0.000 1.127 647 L CA -0.410 54.316 54.840 -0.190 0.000 0.914 647 L CB 0.215 42.151 42.059 -0.204 0.000 1.193 647 L HN 0.202 nan 8.230 nan 0.000 0.502 648 A N 1.093 123.769 122.820 -0.240 0.000 2.445 648 A HA 0.498 4.817 4.320 -0.000 0.000 0.242 648 A C 0.086 177.617 177.584 -0.089 0.000 1.075 648 A CA 0.175 52.108 52.037 -0.173 0.000 0.777 648 A CB 0.284 19.283 19.000 -0.003 0.000 1.013 648 A HN 0.209 nan 8.150 nan 0.000 0.493 649 R N 0.618 121.068 120.500 -0.084 0.000 2.799 649 R HA 0.326 4.666 4.340 -0.000 0.000 0.270 649 R C -1.372 174.913 176.300 -0.024 0.000 1.010 649 R CA -0.783 55.282 56.100 -0.058 0.000 0.916 649 R CB 1.417 31.668 30.300 -0.083 0.000 1.228 649 R HN 0.940 nan 8.270 nan 0.000 0.469 650 D N 0.208 120.600 120.400 -0.014 0.000 2.341 650 D HA 0.041 4.681 4.640 -0.000 0.000 0.245 650 D C 1.309 177.612 176.300 0.004 0.000 1.106 650 D CA -0.417 53.585 54.000 0.003 0.000 0.905 650 D CB 0.810 41.610 40.800 -0.001 0.000 1.202 650 D HN 0.404 nan 8.370 nan 0.000 0.426 651 I N 3.212 123.791 120.570 0.015 0.000 2.229 651 I HA -0.317 3.853 4.170 -0.000 0.000 0.250 651 I C 1.148 177.277 176.117 0.020 0.000 1.096 651 I CA 1.656 62.961 61.300 0.008 0.000 1.358 651 I CB -0.357 37.661 38.000 0.030 0.000 1.047 651 I HN 0.493 nan 8.210 nan 0.000 0.422 652 N N -0.029 118.669 118.700 -0.003 0.000 2.412 652 N HA -0.034 4.705 4.740 -0.000 0.000 0.184 652 N C 0.698 176.190 175.510 -0.031 0.000 1.101 652 N CA 0.379 53.406 53.050 -0.037 0.000 0.881 652 N CB -0.686 37.774 38.487 -0.045 0.000 0.969 652 N HN 0.510 nan 8.380 nan 0.000 0.459 653 N N 1.291 119.985 118.700 -0.010 0.000 3.298 653 N HA 0.100 4.840 4.740 -0.000 0.000 0.292 653 N C -1.167 174.347 175.510 0.007 0.000 1.271 653 N CA 0.046 53.090 53.050 -0.011 0.000 1.184 653 N CB 0.006 38.482 38.487 -0.017 0.000 1.452 653 N HN -0.081 nan 8.380 nan 0.000 0.534 654 I N 1.554 122.146 120.570 0.037 0.000 2.627 654 I HA 0.101 4.270 4.170 -0.000 0.000 0.288 654 I C -1.136 175.054 176.117 0.121 0.000 1.202 654 I CA -0.661 60.693 61.300 0.090 0.000 1.050 654 I CB 1.944 40.052 38.000 0.179 0.000 1.264 654 I HN 0.133 nan 8.210 nan 0.000 0.429 655 D N 6.257 126.705 120.400 0.080 0.000 2.455 655 D HA 0.131 4.771 4.640 -0.000 0.000 0.234 655 D C -0.098 176.269 176.300 0.111 0.000 1.224 655 D CA 0.034 54.075 54.000 0.068 0.000 0.999 655 D CB 0.021 40.846 40.800 0.042 0.000 1.072 655 D HN 0.101 nan 8.370 nan 0.000 0.514 656 Y N 1.084 121.262 120.300 -0.203 0.000 2.811 656 Y HA -0.129 4.421 4.550 -0.001 0.000 0.334 656 Y C 1.330 177.037 175.900 -0.322 0.000 1.247 656 Y CA 0.164 58.013 58.100 -0.419 0.000 1.526 656 Y CB -0.133 37.824 38.460 -0.838 0.000 1.284 656 Y HN 0.451 nan 8.280 nan 0.000 0.586 657 Y N -1.211 119.160 120.300 0.118 0.000 4.936 657 Y HA -0.356 4.193 4.550 -0.001 0.000 0.260 657 Y C 0.762 176.692 175.900 0.050 0.000 0.928 657 Y CA 0.324 58.468 58.100 0.073 0.000 1.869 657 Y CB -1.230 37.286 38.460 0.093 0.000 1.344 657 Y HN 0.421 nan 8.280 nan 0.000 0.521 658 K N 1.582 122.083 120.400 0.169 0.000 2.205 658 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 658 K C 1.115 177.756 176.600 0.069 0.000 1.027 658 K CA 0.441 56.790 56.287 0.103 0.000 0.932 658 K CB 1.214 33.757 32.500 0.072 0.000 1.032 658 K HN 0.215 nan 8.250 nan 0.000 0.466 659 K N 1.119 121.549 120.400 0.050 0.000 2.113 659 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 659 K C 1.909 178.514 176.600 0.010 0.000 1.047 659 K CA 2.598 58.901 56.287 0.026 0.000 0.928 659 K CB -1.444 31.066 32.500 0.017 0.000 0.716 659 K HN 0.878 nan 8.250 nan 0.000 0.446 660 T N -1.966 112.594 114.554 0.011 0.000 3.035 660 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 660 T C 1.125 175.823 174.700 -0.003 0.000 1.109 660 T CA 0.801 62.900 62.100 -0.001 0.000 1.119 660 T CB -0.593 68.275 68.868 0.001 0.000 0.900 660 T HN 0.365 nan 8.240 nan 0.000 0.503 661 T N 3.783 118.341 114.554 0.008 0.000 2.928 661 T HA 0.158 4.508 4.350 -0.000 0.000 0.305 661 T C 0.572 175.269 174.700 -0.006 0.000 1.035 661 T CA -0.103 62.000 62.100 0.006 0.000 1.145 661 T CB 0.100 68.981 68.868 0.021 0.000 0.963 661 T HN 0.438 nan 8.240 nan 0.000 0.545 662 N N 1.011 119.706 118.700 -0.009 0.000 2.741 662 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 662 N C 1.232 176.725 175.510 -0.028 0.000 1.112 662 N CA 1.040 54.087 53.050 -0.005 0.000 0.750 662 N CB -1.345 37.160 38.487 0.030 0.000 1.119 662 N HN 0.866 nan 8.380 nan 0.000 0.561 663 G N -0.489 108.291 108.800 -0.034 0.000 2.534 663 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 663 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 663 G C 1.283 176.161 174.900 -0.036 0.000 1.128 663 G CA 0.266 45.340 45.100 -0.043 0.000 0.784 663 G HN 0.358 nan 8.290 nan 0.000 0.542 664 R N -0.336 120.145 120.500 -0.031 0.000 2.552 664 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 664 R C -0.397 175.892 176.300 -0.018 0.000 1.041 664 R CA -0.230 55.854 56.100 -0.027 0.000 1.076 664 R CB 0.262 30.542 30.300 -0.034 0.000 1.290 664 R HN 0.238 nan 8.270 nan 0.000 0.563 665 L N 1.882 123.105 121.223 -0.000 0.000 2.275 665 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 665 L C -2.176 174.744 176.870 0.082 0.000 1.046 665 L CA -2.342 52.522 54.840 0.039 0.000 0.805 665 L CB 1.090 43.194 42.059 0.076 0.000 1.193 665 L HN -0.283 nan 8.230 nan 0.000 0.426 666 P HA -0.066 nan 4.420 nan 0.000 0.260 666 P C 1.061 178.563 177.300 0.336 0.000 1.207 666 P CA -0.117 63.100 63.100 0.196 0.000 0.780 666 P CB 0.687 32.462 31.700 0.125 0.000 0.789 667 V N 3.269 123.340 119.914 0.263 0.000 2.380 667 V HA -0.296 3.823 4.120 -0.000 0.000 0.251 667 V C 1.571 177.862 176.094 0.328 0.000 1.063 667 V CA 1.497 63.977 62.300 0.299 0.000 1.055 667 V CB -0.999 30.956 31.823 0.219 0.000 0.657 667 V HN 0.381 nan 8.190 nan 0.000 0.455 668 K N -1.113 119.478 120.400 0.317 0.000 2.519 668 K HA -0.074 4.246 4.320 -0.000 0.000 0.196 668 K C 1.603 178.223 176.600 0.034 0.000 1.041 668 K CA 1.620 57.949 56.287 0.070 0.000 0.954 668 K CB -0.177 32.249 32.500 -0.124 0.000 0.774 668 K HN 0.740 nan 8.250 nan 0.000 0.480 669 W N -0.077 121.383 121.300 0.266 0.000 2.871 669 W HA 0.239 4.899 4.660 -0.000 0.000 0.340 669 W C 0.492 177.230 176.519 0.365 0.000 1.058 669 W CA -0.655 56.894 57.345 0.339 0.000 1.633 669 W CB 0.347 29.970 29.460 0.271 0.000 1.067 669 W HN -0.015 nan 8.180 nan 0.000 0.554 670 M N 1.648 121.505 119.600 0.427 0.000 2.211 670 M HA 0.505 4.985 4.480 -0.000 0.000 0.356 670 M C 0.298 176.431 176.300 -0.280 0.000 1.216 670 M CA 0.173 55.601 55.300 0.213 0.000 1.134 670 M CB 1.142 33.889 32.600 0.244 0.000 1.564 670 M HN -0.143 nan 8.290 nan 0.000 0.463 671 A N 6.450 128.989 122.820 -0.468 0.000 2.401 671 A HA 0.395 4.715 4.320 -0.000 0.000 0.259 671 A C -2.163 174.985 177.584 -0.725 0.000 1.103 671 A CA -1.417 49.964 52.037 -1.095 0.000 0.789 671 A CB -0.262 18.411 19.000 -0.546 0.000 1.035 671 A HN 0.752 nan 8.150 nan 0.000 0.491 672 P HA -0.207 nan 4.420 nan 0.000 0.216 672 P C 0.795 177.934 177.300 -0.267 0.000 1.153 672 P CA 1.846 64.634 63.100 -0.520 0.000 0.858 672 P CB 0.136 31.560 31.700 -0.460 0.000 0.789 673 E N -0.057 120.026 120.200 -0.195 0.000 2.160 673 E HA -0.163 4.186 4.350 -0.000 0.000 0.195 673 E C 2.087 178.621 176.600 -0.111 0.000 0.991 673 E CA 1.380 57.730 56.400 -0.084 0.000 0.810 673 E CB -1.266 28.371 29.700 -0.105 0.000 0.742 673 E HN 0.176 nan 8.360 nan 0.000 0.466 674 A N 0.659 123.379 122.820 -0.168 0.000 1.917 674 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 674 A C 2.114 179.650 177.584 -0.081 0.000 1.182 674 A CA 1.476 53.462 52.037 -0.084 0.000 0.633 674 A CB -0.482 18.518 19.000 0.000 0.000 0.819 674 A HN 0.240 nan 8.150 nan 0.000 0.448 675 L N -2.103 119.018 121.223 -0.170 0.000 2.185 675 L HA 0.243 4.582 4.340 -0.000 0.000 0.198 675 L C 2.314 179.126 176.870 -0.098 0.000 1.079 675 L CA 1.359 56.044 54.840 -0.260 0.000 0.780 675 L CB -0.731 40.935 42.059 -0.655 0.000 0.955 675 L HN 0.460 nan 8.230 nan 0.000 0.462 676 F N 0.046 119.983 119.950 -0.021 0.000 2.134 676 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 676 F C 1.660 177.454 175.800 -0.009 0.000 1.097 676 F CA 0.921 58.914 58.000 -0.012 0.000 1.264 676 F CB -0.096 38.913 39.000 0.015 0.000 1.001 676 F HN 0.206 nan 8.300 nan 0.000 0.479 677 D N -0.890 119.620 120.400 0.182 0.000 2.369 677 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 677 D C 0.295 176.687 176.300 0.153 0.000 1.077 677 D CA 0.180 54.264 54.000 0.141 0.000 0.842 677 D CB 0.108 40.981 40.800 0.123 0.000 0.947 677 D HN -0.049 nan 8.370 nan 0.000 0.509 678 R N 0.185 120.729 120.500 0.072 0.000 3.336 678 R HA -0.126 4.214 4.340 -0.000 0.000 0.260 678 R C -0.258 176.001 176.300 -0.067 0.000 1.032 678 R CA 0.361 56.485 56.100 0.040 0.000 0.693 678 R CB -2.783 27.583 30.300 0.110 0.000 1.134 678 R HN 0.287 nan 8.270 nan 0.000 0.433 679 V N -3.739 116.064 119.914 -0.185 0.000 3.130 679 V HA 0.870 4.989 4.120 -0.000 0.000 0.310 679 V C -0.823 175.096 176.094 -0.291 0.000 1.158 679 V CA -1.182 60.794 62.300 -0.540 0.000 1.029 679 V CB 3.316 34.675 31.823 -0.774 0.000 1.057 679 V HN 0.170 nan 8.190 nan 0.000 0.436 680 Y N 0.936 120.988 120.300 -0.413 0.000 2.441 680 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 680 Y C -0.184 175.648 175.900 -0.114 0.000 1.061 680 Y CA 0.435 58.432 58.100 -0.173 0.000 1.032 680 Y CB 2.217 40.623 38.460 -0.091 0.000 1.266 680 Y HN 1.253 nan 8.280 nan 0.000 0.441 681 T N -0.413 114.059 114.554 -0.136 0.000 2.787 681 T HA 0.257 4.606 4.350 -0.000 0.000 0.297 681 T C 0.382 175.082 174.700 0.000 0.000 1.221 681 T CA -0.758 61.331 62.100 -0.018 0.000 1.006 681 T CB 1.285 70.149 68.868 -0.007 0.000 1.328 681 T HN 0.718 nan 8.240 nan 0.000 0.509 682 H N 0.312 119.497 119.070 0.192 0.000 2.390 682 H HA -0.093 4.462 4.556 -0.000 0.000 0.298 682 H C 2.104 177.518 175.328 0.143 0.000 1.106 682 H CA 1.939 58.130 56.048 0.238 0.000 1.297 682 H CB -0.062 29.821 29.762 0.202 0.000 1.375 682 H HN 0.487 nan 8.280 nan 0.000 0.509 683 Q N 0.414 120.295 119.800 0.135 0.000 2.226 683 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 683 Q C 2.390 178.406 176.000 0.027 0.000 0.975 683 Q CA 0.677 56.498 55.803 0.030 0.000 0.866 683 Q CB -0.191 28.558 28.738 0.017 0.000 0.915 683 Q HN 0.372 nan 8.270 nan 0.000 0.440 684 S N 1.190 116.825 115.700 -0.109 0.000 2.387 684 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 684 S C 1.346 176.002 174.600 0.093 0.000 1.026 684 S CA 0.953 58.983 58.200 -0.284 0.000 0.972 684 S CB -0.065 62.356 63.200 -1.298 0.000 0.814 684 S HN 0.316 nan 8.310 nan 0.000 0.477 685 D N 1.300 121.884 120.400 0.307 0.000 2.178 685 D HA -0.079 4.560 4.640 -0.000 0.000 0.201 685 D C 2.176 178.839 176.300 0.605 0.000 0.980 685 D CA 1.085 55.444 54.000 0.600 0.000 0.842 685 D CB -0.391 40.852 40.800 0.738 0.000 0.948 685 D HN 0.411 nan 8.370 nan 0.000 0.472 686 V N -1.215 118.839 119.914 0.233 0.000 2.427 686 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 686 V C 2.188 178.444 176.094 0.270 0.000 1.051 686 V CA 1.075 63.348 62.300 -0.044 0.000 1.048 686 V CB -0.906 30.626 31.823 -0.484 0.000 0.666 686 V HN 0.265 nan 8.190 nan 0.000 0.456 687 W N 1.841 123.236 121.300 0.160 0.000 2.333 687 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 687 W C 2.447 179.202 176.519 0.392 0.000 1.215 687 W CA 2.692 60.196 57.345 0.266 0.000 1.278 687 W CB -0.856 28.724 29.460 0.200 0.000 1.154 687 W HN 0.424 nan 8.180 nan 0.000 0.486 688 S N 0.751 116.911 115.700 0.767 0.000 2.383 688 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 688 S C 1.588 176.526 174.600 0.563 0.000 1.030 688 S CA 1.613 60.237 58.200 0.707 0.000 1.002 688 S CB -1.093 62.486 63.200 0.632 0.000 0.829 688 S HN 0.314 nan 8.310 nan 0.000 0.467 689 F N 2.549 122.730 119.950 0.386 0.000 2.161 689 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 689 F C 2.248 178.159 175.800 0.185 0.000 1.089 689 F CA 1.192 59.377 58.000 0.309 0.000 1.282 689 F CB -0.862 38.377 39.000 0.398 0.000 1.010 689 F HN 0.232 nan 8.300 nan 0.000 0.485 690 G N -0.379 108.516 108.800 0.158 0.000 2.418 690 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 690 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 690 G C 1.715 176.693 174.900 0.129 0.000 1.158 690 G CA 1.163 46.138 45.100 -0.208 0.000 0.771 690 G HN 0.330 nan 8.290 nan 0.000 0.545 691 V N 0.827 121.001 119.914 0.433 0.000 2.358 691 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 691 V C 2.643 178.940 176.094 0.338 0.000 1.047 691 V CA 1.495 64.028 62.300 0.388 0.000 1.035 691 V CB -0.457 31.450 31.823 0.140 0.000 0.658 691 V HN 0.364 nan 8.190 nan 0.000 0.452 692 L N -0.569 120.817 121.223 0.272 0.000 2.079 692 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 692 L C 2.257 179.144 176.870 0.029 0.000 1.081 692 L CA 1.991 56.929 54.840 0.163 0.000 0.752 692 L CB -0.533 41.524 42.059 -0.002 0.000 0.896 692 L HN 0.215 nan 8.230 nan 0.000 0.433 693 M N -2.220 117.330 119.600 -0.084 0.000 2.086 693 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 693 M C 2.178 178.632 176.300 0.256 0.000 1.067 693 M CA 2.235 57.534 55.300 -0.003 0.000 1.116 693 M CB -0.506 32.044 32.600 -0.083 0.000 1.348 693 M HN 0.552 nan 8.290 nan 0.000 0.407 694 W N 1.527 122.898 121.300 0.119 0.000 2.358 694 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 694 W C 1.977 178.576 176.519 0.132 0.000 1.208 694 W CA 1.794 59.247 57.345 0.180 0.000 1.274 694 W CB -0.156 29.441 29.460 0.228 0.000 1.138 694 W HN 0.228 nan 8.180 nan 0.000 0.515 695 E N 0.053 120.459 120.200 0.343 0.000 2.085 695 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 695 E C 2.110 178.688 176.600 -0.037 0.000 0.994 695 E CA 1.894 58.402 56.400 0.180 0.000 0.801 695 E CB -0.564 29.313 29.700 0.296 0.000 0.743 695 E HN 0.390 nan 8.360 nan 0.000 0.453 696 I N 0.189 120.719 120.570 -0.067 0.000 2.179 696 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 696 I C 1.909 177.779 176.117 -0.411 0.000 1.088 696 I CA 1.203 62.352 61.300 -0.252 0.000 1.357 696 I CB -0.211 37.558 38.000 -0.386 0.000 1.051 696 I HN 0.027 nan 8.210 nan 0.000 0.409 697 F N 0.636 120.487 119.950 -0.164 0.000 2.661 697 F HA -0.086 4.440 4.527 -0.000 0.000 0.298 697 F C 2.428 178.067 175.800 -0.268 0.000 1.137 697 F CA 1.112 59.006 58.000 -0.177 0.000 1.454 697 F CB -0.575 38.341 39.000 -0.140 0.000 1.103 697 F HN 0.126 nan 8.300 nan 0.000 0.577 698 T N -3.023 111.346 114.554 -0.308 0.000 3.122 698 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 698 T C 0.901 175.469 174.700 -0.220 0.000 1.067 698 T CA -0.072 61.793 62.100 -0.392 0.000 0.966 698 T CB -0.537 67.847 68.868 -0.807 0.000 1.002 698 T HN 0.235 nan 8.240 nan 0.000 0.542 699 L N 0.398 121.516 121.223 -0.175 0.000 3.865 699 L HA -0.202 4.137 4.340 -0.000 0.000 0.408 699 L C 1.215 178.044 176.870 -0.069 0.000 1.209 699 L CA 0.511 55.282 54.840 -0.116 0.000 0.940 699 L CB -2.224 39.780 42.059 -0.092 0.000 1.971 699 L HN 0.723 nan 8.230 nan 0.000 0.899 700 G N -1.689 107.077 108.800 -0.058 0.000 2.138 700 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.193 700 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.193 700 G C 0.546 175.479 174.900 0.055 0.000 0.998 700 G CA -0.077 45.036 45.100 0.023 0.000 0.668 700 G HN 0.976 nan 8.290 nan 0.000 0.516 701 G N -0.102 108.691 108.800 -0.011 0.000 2.712 701 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 701 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 701 G C 0.290 175.353 174.900 0.272 0.000 1.241 701 G CA 0.689 45.829 45.100 0.066 0.000 0.923 701 G HN 0.960 nan 8.290 nan 0.000 0.548 702 S N 2.049 117.951 115.700 0.337 0.000 2.433 702 S HA 0.463 4.933 4.470 -0.000 0.000 0.310 702 S C -2.225 172.538 174.600 0.272 0.000 1.097 702 S CA -0.840 57.550 58.200 0.317 0.000 1.103 702 S CB 1.943 65.277 63.200 0.223 0.000 0.992 702 S HN 0.557 nan 8.310 nan 0.000 0.469 703 P HA -0.038 nan 4.420 nan 0.000 0.266 703 P C -0.795 176.244 177.300 -0.436 0.000 1.193 703 P CA 0.185 62.909 63.100 -0.627 0.000 0.770 703 P CB -0.132 31.062 31.700 -0.844 0.000 0.836 704 Y N -0.788 119.140 120.300 -0.620 0.000 3.001 704 Y HA -0.174 4.376 4.550 -0.000 0.000 0.199 704 Y C -1.352 174.457 175.900 -0.152 0.000 1.320 704 Y CA -0.148 57.752 58.100 -0.333 0.000 0.974 704 Y CB -2.599 35.694 38.460 -0.279 0.000 1.291 704 Y HN 0.425 nan 8.280 nan 0.000 0.465 705 P HA 0.122 nan 4.420 nan 0.000 0.266 705 P C 1.244 178.581 177.300 0.061 0.000 1.195 705 P CA 1.573 64.717 63.100 0.073 0.000 0.768 705 P CB 1.340 33.111 31.700 0.118 0.000 0.838 706 G N 2.768 111.600 108.800 0.054 0.000 2.220 706 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.269 706 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.269 706 G C 0.208 175.117 174.900 0.014 0.000 0.977 706 G CA 0.025 45.145 45.100 0.033 0.000 0.634 706 G HN 0.554 nan 8.290 nan 0.000 0.539 707 I N 2.344 122.925 120.570 0.018 0.000 2.304 707 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 707 I C -1.993 174.116 176.117 -0.014 0.000 1.018 707 I CA -2.159 59.131 61.300 -0.018 0.000 1.260 707 I CB 1.544 39.523 38.000 -0.034 0.000 1.390 707 I HN -0.125 nan 8.210 nan 0.000 0.475 708 P HA 0.054 nan 4.420 nan 0.000 0.271 708 P C 1.008 178.300 177.300 -0.014 0.000 1.218 708 P CA -0.283 62.814 63.100 -0.005 0.000 0.780 708 P CB 0.988 32.685 31.700 -0.005 0.000 0.901 709 V N 2.468 122.387 119.914 0.008 0.000 2.332 709 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 709 V C 2.090 178.192 176.094 0.014 0.000 1.055 709 V CA 2.034 64.344 62.300 0.017 0.000 1.038 709 V CB -1.079 30.768 31.823 0.040 0.000 0.651 709 V HN 0.689 nan 8.190 nan 0.000 0.450 710 E N 0.416 120.619 120.200 0.004 0.000 2.409 710 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 710 E C 1.393 177.997 176.600 0.008 0.000 1.024 710 E CA 1.109 57.509 56.400 -0.000 0.000 0.861 710 E CB -0.228 29.470 29.700 -0.004 0.000 0.788 710 E HN 0.746 nan 8.360 nan 0.000 0.521 711 E N 0.010 120.210 120.200 -0.000 0.000 2.511 711 E HA 0.077 4.427 4.350 -0.000 0.000 0.209 711 E C 1.620 178.210 176.600 -0.017 0.000 0.986 711 E CA -0.285 56.111 56.400 -0.006 0.000 0.974 711 E CB 0.180 29.863 29.700 -0.029 0.000 1.030 711 E HN 0.025 nan 8.360 nan 0.000 0.490 712 L N 0.535 121.742 121.223 -0.027 0.000 1.955 712 L HA -0.147 4.192 4.340 -0.000 0.000 0.213 712 L C 1.810 178.636 176.870 -0.072 0.000 1.072 712 L CA 1.883 56.649 54.840 -0.124 0.000 0.755 712 L CB -0.538 41.384 42.059 -0.229 0.000 0.888 712 L HN 0.014 nan 8.230 nan 0.000 0.432 713 F N 0.609 120.476 119.950 -0.139 0.000 2.192 713 F HA -0.231 4.296 4.527 0.000 0.000 0.301 713 F C 2.603 178.451 175.800 0.080 0.000 1.079 713 F CA 1.975 59.939 58.000 -0.060 0.000 1.303 713 F CB -1.319 37.624 39.000 -0.094 0.000 1.024 713 F HN 0.217 nan 8.300 nan 0.000 0.494 714 K N 0.690 121.210 120.400 0.200 0.000 2.002 714 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 714 K C 2.018 178.656 176.600 0.063 0.000 1.048 714 K CA 1.734 58.096 56.287 0.125 0.000 0.930 714 K CB -1.392 31.148 32.500 0.067 0.000 0.714 714 K HN 0.354 nan 8.250 nan 0.000 0.438 715 L N 0.210 121.441 121.223 0.012 0.000 2.046 715 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 715 L C 2.829 179.725 176.870 0.043 0.000 1.077 715 L CA 1.070 55.910 54.840 -0.001 0.000 0.747 715 L CB -0.480 41.531 42.059 -0.080 0.000 0.896 715 L HN 0.289 nan 8.230 nan 0.000 0.432 716 L N -0.375 120.837 121.223 -0.018 0.000 2.127 716 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 716 L C 2.751 179.647 176.870 0.044 0.000 1.089 716 L CA 1.300 56.119 54.840 -0.034 0.000 0.757 716 L CB -0.421 41.483 42.059 -0.258 0.000 0.899 716 L HN 0.275 nan 8.230 nan 0.000 0.434 717 K N 0.099 120.548 120.400 0.081 0.000 2.103 717 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 717 K C 1.658 178.290 176.600 0.053 0.000 1.052 717 K CA 0.963 57.304 56.287 0.091 0.000 0.945 717 K CB 0.030 32.581 32.500 0.086 0.000 0.722 717 K HN 0.383 nan 8.250 nan 0.000 0.443 718 E N -0.529 119.700 120.200 0.048 0.000 2.516 718 E HA -0.061 4.288 4.350 -0.000 0.000 0.199 718 E C 0.809 177.440 176.600 0.050 0.000 1.069 718 E CA 0.394 56.817 56.400 0.038 0.000 0.876 718 E CB 0.108 29.826 29.700 0.030 0.000 0.843 718 E HN 0.524 nan 8.360 nan 0.000 0.530 719 G N 1.284 110.120 108.800 0.060 0.000 2.213 719 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 719 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 719 G C 0.205 175.141 174.900 0.060 0.000 0.991 719 G CA 0.217 45.349 45.100 0.053 0.000 0.629 719 G HN 0.504 nan 8.290 nan 0.000 0.517 720 H N 1.709 120.772 119.070 -0.011 0.000 3.073 720 H HA 0.544 5.100 4.556 -0.000 0.000 0.340 720 H C 0.656 175.963 175.328 -0.034 0.000 1.054 720 H CA 0.888 56.925 56.048 -0.019 0.000 1.372 720 H CB 0.393 30.136 29.762 -0.032 0.000 1.314 720 H HN 0.342 nan 8.280 nan 0.000 0.603 721 R N 3.990 124.009 120.500 -0.803 0.000 2.643 721 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 721 R C -0.380 175.464 176.300 -0.760 0.000 1.037 721 R CA -0.888 54.804 56.100 -0.679 0.000 0.894 721 R CB 1.367 31.523 30.300 -0.240 0.000 1.238 721 R HN 0.742 nan 8.270 nan 0.000 0.459 722 M N 1.270 120.354 119.600 -0.860 0.000 2.228 722 M HA 0.039 4.518 4.480 -0.000 0.000 0.303 722 M C 0.150 176.440 176.300 -0.018 0.000 1.099 722 M CA 0.709 55.632 55.300 -0.629 0.000 1.171 722 M CB 0.228 32.045 32.600 -1.304 0.000 1.412 722 M HN 0.248 nan 8.290 nan 0.000 0.447 723 D N 1.334 121.791 120.400 0.095 0.000 2.312 723 D HA 0.142 4.781 4.640 -0.000 0.000 0.248 723 D C -0.271 176.025 176.300 -0.006 0.000 1.086 723 D CA -0.311 53.743 54.000 0.091 0.000 0.948 723 D CB 0.781 41.613 40.800 0.054 0.000 1.162 723 D HN 0.363 nan 8.370 nan 0.000 0.446 724 K N 1.835 121.771 120.400 -0.772 0.000 2.453 724 K HA 0.062 4.382 4.320 -0.000 0.000 0.280 724 K C -2.315 174.098 176.600 -0.313 0.000 1.045 724 K CA -0.863 54.764 56.287 -1.100 0.000 1.059 724 K CB 0.127 31.896 32.500 -1.217 0.000 0.901 724 K HN 0.042 nan 8.250 nan 0.000 0.475 725 P HA -0.103 nan 4.420 nan 0.000 0.268 725 P C 0.038 177.254 177.300 -0.139 0.000 1.208 725 P CA 0.093 63.070 63.100 -0.204 0.000 0.777 725 P CB 0.771 32.283 31.700 -0.312 0.000 0.875 726 A N 3.814 126.568 122.820 -0.110 0.000 2.631 726 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 726 A C 0.804 178.357 177.584 -0.052 0.000 1.306 726 A CA 1.738 53.733 52.037 -0.070 0.000 1.012 726 A CB -1.568 17.399 19.000 -0.054 0.000 0.726 726 A HN 0.688 nan 8.150 nan 0.000 0.541 727 N N -0.255 118.438 118.700 -0.012 0.000 2.807 727 N HA 0.340 5.080 4.740 -0.000 0.000 0.259 727 N C -0.936 174.619 175.510 0.075 0.000 1.149 727 N CA 0.328 53.386 53.050 0.012 0.000 1.042 727 N CB 0.307 38.814 38.487 0.034 0.000 1.367 727 N HN 0.528 nan 8.380 nan 0.000 0.516 728 C N 1.833 121.130 119.300 -0.005 0.000 2.551 728 C HA 0.376 4.836 4.460 -0.000 0.000 0.332 728 C C 0.540 175.482 174.990 -0.080 0.000 1.139 728 C CA -0.589 58.404 59.018 -0.040 0.000 1.328 728 C CB 0.477 28.136 27.740 -0.135 0.000 1.903 728 C HN 0.716 nan 8.230 nan 0.000 0.459 729 T N 3.092 117.608 114.554 -0.064 0.000 2.926 729 T HA 0.144 4.494 4.350 -0.000 0.000 0.307 729 T C 1.150 175.836 174.700 -0.024 0.000 1.059 729 T CA -0.015 62.046 62.100 -0.065 0.000 1.122 729 T CB 0.592 69.432 68.868 -0.046 0.000 0.972 729 T HN 0.754 nan 8.240 nan 0.000 0.545 730 N N 1.058 119.757 118.700 -0.002 0.000 2.348 730 N HA -0.133 4.606 4.740 -0.000 0.000 0.185 730 N C 1.669 177.207 175.510 0.047 0.000 1.019 730 N CA 1.243 54.331 53.050 0.063 0.000 0.880 730 N CB -0.233 38.281 38.487 0.046 0.000 0.965 730 N HN 0.916 nan 8.380 nan 0.000 0.437 731 E N 1.039 121.243 120.200 0.006 0.000 2.015 731 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 731 E C 1.968 178.543 176.600 -0.041 0.000 0.991 731 E CA 0.717 57.111 56.400 -0.011 0.000 0.802 731 E CB -0.079 29.625 29.700 0.006 0.000 0.759 731 E HN 0.229 nan 8.360 nan 0.000 0.447 732 L N 0.175 121.359 121.223 -0.064 0.000 2.191 732 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 732 L C 2.470 179.249 176.870 -0.150 0.000 1.103 732 L CA 0.927 55.670 54.840 -0.162 0.000 0.769 732 L CB -0.401 41.427 42.059 -0.386 0.000 0.908 732 L HN 0.321 nan 8.230 nan 0.000 0.438 733 Y N -0.224 119.954 120.300 -0.203 0.000 2.286 733 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 733 Y C 2.489 178.290 175.900 -0.165 0.000 1.124 733 Y CA 1.137 59.137 58.100 -0.167 0.000 1.178 733 Y CB 0.038 38.441 38.460 -0.095 0.000 1.010 733 Y HN 0.036 nan 8.280 nan 0.000 0.536 734 M N -0.440 119.003 119.600 -0.262 0.000 2.296 734 M HA -0.185 4.295 4.480 -0.000 0.000 0.265 734 M C 2.277 178.391 176.300 -0.311 0.000 1.064 734 M CA 1.371 56.481 55.300 -0.316 0.000 1.109 734 M CB -1.068 31.445 32.600 -0.146 0.000 1.396 734 M HN 0.500 nan 8.290 nan 0.000 0.430 735 M N -0.089 119.361 119.600 -0.251 0.000 2.099 735 M HA -0.215 4.264 4.480 -0.000 0.000 0.262 735 M C 2.082 178.162 176.300 -0.367 0.000 1.067 735 M CA 1.589 56.758 55.300 -0.219 0.000 1.124 735 M CB -0.016 32.508 32.600 -0.126 0.000 1.353 735 M HN 0.148 nan 8.290 nan 0.000 0.410 736 M N -0.439 118.850 119.600 -0.517 0.000 2.067 736 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 736 M C 2.113 177.644 176.300 -1.282 0.000 1.069 736 M CA 1.504 56.236 55.300 -0.946 0.000 1.117 736 M CB -0.747 31.281 32.600 -0.954 0.000 1.334 736 M HN 0.188 nan 8.290 nan 0.000 0.407 737 R N 0.816 120.746 120.500 -0.950 0.000 2.117 737 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 737 R C 1.555 177.620 176.300 -0.392 0.000 1.143 737 R CA 1.441 57.191 56.100 -0.584 0.000 0.968 737 R CB -1.115 28.868 30.300 -0.528 0.000 0.863 737 R HN 0.495 nan 8.270 nan 0.000 0.444 738 D N 0.032 120.223 120.400 -0.349 0.000 2.144 738 D HA -0.093 4.546 4.640 -0.000 0.000 0.200 738 D C 1.922 178.129 176.300 -0.156 0.000 0.978 738 D CA 0.860 54.770 54.000 -0.151 0.000 0.833 738 D CB -0.303 40.424 40.800 -0.122 0.000 0.961 738 D HN 0.194 nan 8.370 nan 0.000 0.470 739 C N 0.312 119.393 119.300 -0.366 0.000 2.432 739 C HA -0.107 4.352 4.460 -0.000 0.000 0.280 739 C C 1.569 176.379 174.990 -0.300 0.000 1.353 739 C CA -0.167 58.653 59.018 -0.331 0.000 1.766 739 C CB -0.934 26.530 27.740 -0.459 0.000 1.924 739 C HN 0.426 nan 8.230 nan 0.000 0.509 740 W N 0.789 121.801 121.300 -0.480 0.000 3.314 740 W HA 0.283 4.942 4.660 -0.000 0.000 0.419 740 W C 0.890 177.239 176.519 -0.283 0.000 1.021 740 W CA -0.646 56.163 57.345 -0.894 0.000 1.935 740 W CB -1.627 27.228 29.460 -1.009 0.000 1.008 740 W HN 0.441 nan 8.180 nan 0.000 0.803 741 H N 0.392 119.521 119.070 0.097 0.000 2.732 741 H HA 0.239 4.795 4.556 -0.000 0.000 0.351 741 H C 1.229 176.735 175.328 0.297 0.000 1.090 741 H CA 0.919 57.054 56.048 0.145 0.000 1.431 741 H CB 1.597 31.397 29.762 0.064 0.000 1.447 741 H HN 0.125 nan 8.280 nan 0.000 0.582 742 A N 5.053 128.102 122.820 0.382 0.000 1.902 742 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 742 A C 0.980 178.740 177.584 0.294 0.000 1.181 742 A CA 0.810 53.048 52.037 0.335 0.000 0.623 742 A CB -0.212 18.917 19.000 0.214 0.000 0.818 742 A HN 0.392 nan 8.150 nan 0.000 0.443 743 V N 1.391 121.504 119.914 0.331 0.000 2.405 743 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 743 V C -1.460 174.697 176.094 0.105 0.000 1.048 743 V CA -0.830 61.563 62.300 0.156 0.000 0.966 743 V CB 0.867 32.734 31.823 0.073 0.000 1.015 743 V HN 0.249 nan 8.190 nan 0.000 0.477 744 P HA -0.217 nan 4.420 nan 0.000 0.218 744 P C 1.745 179.055 177.300 0.017 0.000 1.154 744 P CA 1.965 65.105 63.100 0.066 0.000 0.872 744 P CB 0.117 31.836 31.700 0.032 0.000 0.790 745 S N -1.821 113.874 115.700 -0.009 0.000 2.522 745 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 745 S C 1.705 176.248 174.600 -0.095 0.000 0.986 745 S CA 0.547 58.725 58.200 -0.036 0.000 0.929 745 S CB -0.832 62.355 63.200 -0.021 0.000 0.769 745 S HN 0.260 nan 8.310 nan 0.000 0.529 746 Q N 0.386 120.084 119.800 -0.170 0.000 2.360 746 Q HA 0.226 4.566 4.340 -0.000 0.000 0.202 746 Q C 0.217 176.053 176.000 -0.274 0.000 0.915 746 Q CA -0.005 55.590 55.803 -0.348 0.000 0.943 746 Q CB 0.315 28.572 28.738 -0.801 0.000 1.064 746 Q HN 0.542 nan 8.270 nan 0.000 0.511 747 R N 1.708 122.141 120.500 -0.111 0.000 2.500 747 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 747 R C -2.234 174.004 176.300 -0.104 0.000 1.051 747 R CA -1.733 54.337 56.100 -0.051 0.000 1.088 747 R CB 0.110 30.414 30.300 0.006 0.000 1.063 747 R HN -0.015 nan 8.270 nan 0.000 0.511 748 P HA 0.003 nan 4.420 nan 0.000 0.273 748 P C -0.491 176.683 177.300 -0.211 0.000 1.250 748 P CA -0.253 62.761 63.100 -0.144 0.000 0.793 748 P CB 0.587 32.206 31.700 -0.136 0.000 1.011 749 T N -2.761 111.683 114.554 -0.182 0.000 2.927 749 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 749 T C 1.068 175.615 174.700 -0.255 0.000 0.998 749 T CA -0.406 61.568 62.100 -0.211 0.000 1.019 749 T CB 0.150 68.962 68.868 -0.094 0.000 1.061 749 T HN 0.075 nan 8.240 nan 0.000 0.518 750 F N 0.528 120.398 119.950 -0.135 0.000 2.202 750 F HA 0.064 4.591 4.527 -0.000 0.000 0.301 750 F C 2.556 178.258 175.800 -0.163 0.000 1.082 750 F CA 1.286 59.156 58.000 -0.216 0.000 1.313 750 F CB -0.452 38.410 39.000 -0.228 0.000 1.024 750 F HN 0.680 nan 8.300 nan 0.000 0.495 751 K N 0.396 120.827 120.400 0.052 0.000 2.032 751 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 751 K C 2.006 178.611 176.600 0.009 0.000 1.048 751 K CA 1.840 58.141 56.287 0.024 0.000 0.927 751 K CB -0.223 32.284 32.500 0.012 0.000 0.712 751 K HN 0.321 nan 8.250 nan 0.000 0.441 752 Q N 0.470 120.258 119.800 -0.020 0.000 2.084 752 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 752 Q C 2.296 178.288 176.000 -0.013 0.000 0.978 752 Q CA 1.536 57.326 55.803 -0.022 0.000 0.844 752 Q CB -0.117 28.593 28.738 -0.047 0.000 0.898 752 Q HN 0.356 nan 8.270 nan 0.000 0.426 753 L N -0.038 121.159 121.223 -0.043 0.000 2.046 753 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 753 L C 2.380 179.282 176.870 0.054 0.000 1.077 753 L CA 0.823 55.654 54.840 -0.016 0.000 0.747 753 L CB -0.553 41.444 42.059 -0.103 0.000 0.896 753 L HN 0.119 nan 8.230 nan 0.000 0.432 754 V N -0.001 119.938 119.914 0.041 0.000 2.287 754 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 754 V C 2.367 178.569 176.094 0.180 0.000 1.053 754 V CA 1.990 64.344 62.300 0.089 0.000 1.027 754 V CB -0.484 31.355 31.823 0.026 0.000 0.646 754 V HN 0.478 nan 8.190 nan 0.000 0.447 755 E N -0.477 119.789 120.200 0.111 0.000 2.106 755 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 755 E C 2.010 178.663 176.600 0.088 0.000 0.984 755 E CA 1.260 57.720 56.400 0.100 0.000 0.806 755 E CB -0.154 29.581 29.700 0.059 0.000 0.750 755 E HN 0.609 nan 8.360 nan 0.000 0.458 756 D N 0.744 121.190 120.400 0.076 0.000 2.097 756 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 756 D C 2.138 178.492 176.300 0.090 0.000 0.984 756 D CA 0.828 54.866 54.000 0.064 0.000 0.826 756 D CB -0.094 40.732 40.800 0.044 0.000 0.973 756 D HN 0.145 nan 8.370 nan 0.000 0.460 757 L N 0.711 122.020 121.223 0.145 0.000 2.083 757 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 757 L C 2.195 179.146 176.870 0.135 0.000 1.083 757 L CA 1.036 55.989 54.840 0.188 0.000 0.752 757 L CB -0.302 41.944 42.059 0.312 0.000 0.899 757 L HN -0.051 nan 8.230 nan 0.000 0.433 758 D N -0.075 120.421 120.400 0.159 0.000 2.178 758 D HA -0.210 4.430 4.640 -0.000 0.000 0.201 758 D C 2.306 178.578 176.300 -0.048 0.000 0.980 758 D CA 1.041 55.011 54.000 -0.049 0.000 0.842 758 D CB 0.098 40.940 40.800 0.070 0.000 0.948 758 D HN 0.073 nan 8.370 nan 0.000 0.472 759 R N -0.056 120.454 120.500 0.016 0.000 2.062 759 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 759 R C 2.463 178.773 176.300 0.016 0.000 1.128 759 R CA 0.943 57.050 56.100 0.012 0.000 0.960 759 R CB -0.293 30.023 30.300 0.026 0.000 0.855 759 R HN 0.233 nan 8.270 nan 0.000 0.432 760 I N 1.146 121.738 120.570 0.037 0.000 2.163 760 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 760 I C 2.409 178.558 176.117 0.053 0.000 1.085 760 I CA 0.873 62.212 61.300 0.065 0.000 1.347 760 I CB -0.332 37.720 38.000 0.086 0.000 1.044 760 I HN 0.259 nan 8.210 nan 0.000 0.408 761 L N 0.430 121.649 121.223 -0.006 0.000 2.017 761 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 761 L C 2.466 179.310 176.870 -0.045 0.000 1.073 761 L CA 2.146 56.954 54.840 -0.053 0.000 0.745 761 L CB -0.992 40.973 42.059 -0.158 0.000 0.894 761 L HN 0.141 nan 8.230 nan 0.000 0.432 762 T N 0.047 114.565 114.554 -0.060 0.000 2.674 762 T HA -0.151 4.198 4.350 -0.000 0.000 0.265 762 T C 1.916 176.612 174.700 -0.006 0.000 1.039 762 T CA 1.855 63.928 62.100 -0.044 0.000 1.150 762 T CB -0.319 68.520 68.868 -0.047 0.000 0.864 762 T HN 0.322 nan 8.240 nan 0.000 0.427 763 L N 0.615 121.846 121.223 0.013 0.000 2.275 763 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 763 L C 2.782 179.681 176.870 0.048 0.000 1.119 763 L CA 0.920 55.776 54.840 0.027 0.000 0.790 763 L CB -0.969 41.109 42.059 0.031 0.000 0.919 763 L HN 0.302 nan 8.230 nan 0.000 0.443 764 T N -0.791 113.808 114.554 0.074 0.000 2.737 764 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 764 T C 1.891 176.635 174.700 0.074 0.000 1.038 764 T CA 1.852 64.024 62.100 0.120 0.000 1.144 764 T CB -0.053 68.928 68.868 0.189 0.000 0.866 764 T HN 0.316 nan 8.240 nan 0.000 0.434 765 T N 2.200 116.778 114.554 0.040 0.000 2.929 765 T HA 0.013 4.363 4.350 -0.000 0.000 0.271 765 T C 0.857 175.567 174.700 0.017 0.000 1.085 765 T CA 0.780 62.893 62.100 0.021 0.000 1.125 765 T CB -0.203 68.664 68.868 -0.002 0.000 0.874 765 T HN 0.487 nan 8.240 nan 0.000 0.494 766 N N 0.000 118.710 118.700 0.017 0.000 1.763 766 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 766 N CA 0.000 53.057 53.050 0.012 0.000 0.885 766 N CB 0.000 38.491 38.487 0.007 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667