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 1dq9_1_C DATA FIRST_RESID 460 DATA SEQUENCE KFLSDAEIIQ LVNAKHIPAY KLETLIETHE RGVSIRRQLL SKKLSEPSSL DATA SEQUENCE QYLPYRDYNY SLVMGACCEN VIGYMPIPVG VAGPLCLDEK EFQVPMATTE DATA SEQUENCE GCLVASTNRG CRAIGLGGGA SSRVLADGMT RGPVVRLPRA CDSAEVKAWL DATA SEQUENCE ETSEGFAVIK EAFDSTSRFA RLQKLHTSIA GRNLYIRFQS RSGDAMGMNM DATA SEQUENCE ISKGTEKALS KLHEYFPEMQ ILAVSGNYCT DKKPAAINWI EGRGKSVVCE DATA SEQUENCE AVIPAKVVRE VLKTTTEAMI EVNINKNLVG SAMAGSIGGY NAHAANIVTA DATA SEQUENCE IYIACGQDAA QNVGSSNCIT LMEASGPTNE DLYISCTMPS IEIGTVGGGT DATA SEQUENCE NLLPQQACLQ MLGVQGACKD NPGENARQLA RIVCGTVMAG ELSLMAALAA DATA SEQUENCE GHLVKSH 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 460 K HA 0.000 nan 4.320 nan 0.000 0.191 460 K C 0.000 176.612 176.600 0.020 0.000 0.988 460 K CA 0.000 56.322 56.287 0.058 0.000 0.838 460 K CB 0.000 32.596 32.500 0.160 0.000 1.064 461 F N 0.929 120.877 119.950 -0.003 0.000 2.072 461 F HA 0.241 4.769 4.527 0.002 0.000 0.284 461 F C -0.485 175.315 175.800 -0.001 0.000 0.941 461 F CA -0.378 57.622 58.000 -0.001 0.000 1.151 461 F CB 0.307 39.306 39.000 -0.000 0.000 1.308 461 F HN -0.223 nan 8.300 nan 0.000 0.677 462 L N 2.651 123.999 121.223 0.208 0.000 4.422 462 L HA -0.201 4.140 4.340 0.002 0.000 0.545 462 L C 0.834 177.753 176.870 0.082 0.000 1.042 462 L CA 0.139 55.043 54.840 0.107 0.000 0.533 462 L CB -1.437 40.661 42.059 0.066 0.000 0.674 462 L HN 0.324 nan 8.230 nan 0.000 1.072 463 S N 0.772 116.513 115.700 0.068 0.000 2.542 463 S HA -0.082 4.389 4.470 0.002 0.000 0.287 463 S C 0.976 175.596 174.600 0.033 0.000 1.315 463 S CA 0.009 58.239 58.200 0.050 0.000 1.037 463 S CB 0.447 63.669 63.200 0.036 0.000 0.822 463 S HN 0.719 nan 8.310 nan 0.000 0.513 464 D N 2.415 122.830 120.400 0.026 0.000 2.156 464 D HA -0.157 4.484 4.640 0.002 0.000 0.190 464 D C 2.177 178.482 176.300 0.008 0.000 0.998 464 D CA 2.264 56.272 54.000 0.014 0.000 0.842 464 D CB -0.830 39.977 40.800 0.012 0.000 0.974 464 D HN 0.816 nan 8.370 nan 0.000 0.447 465 A N 0.222 123.046 122.820 0.006 0.000 2.194 465 A HA -0.210 4.111 4.320 0.002 0.000 0.220 465 A C 1.992 179.577 177.584 0.002 0.000 1.162 465 A CA 1.628 53.666 52.037 0.001 0.000 0.674 465 A CB -0.620 18.380 19.000 -0.000 0.000 0.789 465 A HN 0.386 nan 8.150 nan 0.000 0.470 466 E N -0.380 119.826 120.200 0.009 0.000 2.216 466 E HA -0.106 4.245 4.350 0.002 0.000 0.192 466 E C 1.521 178.125 176.600 0.007 0.000 0.988 466 E CA 0.771 57.178 56.400 0.011 0.000 0.834 466 E CB -0.017 29.695 29.700 0.020 0.000 0.772 466 E HN 0.581 nan 8.360 nan 0.000 0.479 467 I N 1.255 121.828 120.570 0.005 0.000 2.333 467 I HA -0.200 3.971 4.170 0.002 0.000 0.246 467 I C 2.248 178.361 176.117 -0.007 0.000 1.106 467 I CA 0.503 61.802 61.300 -0.001 0.000 1.411 467 I CB -1.113 36.884 38.000 -0.004 0.000 1.082 467 I HN 0.122 nan 8.210 nan 0.000 0.420 468 I N 1.270 121.835 120.570 -0.008 0.000 2.053 468 I HA -0.355 3.816 4.170 0.002 0.000 0.227 468 I C 2.654 178.764 176.117 -0.010 0.000 1.017 468 I CA 1.631 62.924 61.300 -0.012 0.000 1.315 468 I CB -1.784 36.208 38.000 -0.013 0.000 1.036 468 I HN 0.342 nan 8.210 nan 0.000 0.386 469 Q N 0.130 119.925 119.800 -0.008 0.000 2.118 469 Q HA -0.270 4.071 4.340 0.002 0.000 0.211 469 Q C 2.403 178.400 176.000 -0.005 0.000 0.998 469 Q CA 2.023 57.822 55.803 -0.007 0.000 0.872 469 Q CB -0.434 28.301 28.738 -0.005 0.000 0.925 469 Q HN 0.511 nan 8.270 nan 0.000 0.414 470 L N 0.141 121.363 121.223 -0.003 0.000 1.978 470 L HA -0.279 4.062 4.340 0.002 0.000 0.218 470 L C 2.314 179.183 176.870 -0.002 0.000 1.075 470 L CA 1.547 56.386 54.840 -0.001 0.000 0.767 470 L CB -0.430 41.628 42.059 -0.001 0.000 0.890 470 L HN 0.130 nan 8.230 nan 0.000 0.434 471 V N 0.562 120.472 119.914 -0.005 0.000 2.252 471 V HA -0.357 3.764 4.120 0.002 0.000 0.249 471 V C 2.330 178.431 176.094 0.012 0.000 1.056 471 V CA 2.248 64.546 62.300 -0.004 0.000 1.022 471 V CB -0.937 30.878 31.823 -0.014 0.000 0.641 471 V HN 0.560 nan 8.190 nan 0.000 0.445 472 N N 0.927 119.628 118.700 0.001 0.000 2.021 472 N HA -0.216 4.525 4.740 0.002 0.000 0.198 472 N C 1.803 177.316 175.510 0.005 0.000 1.041 472 N CA 2.086 55.133 53.050 -0.006 0.000 0.862 472 N CB -0.896 37.580 38.487 -0.019 0.000 1.048 472 N HN 0.509 nan 8.380 nan 0.000 0.427 473 A N 0.576 123.398 122.820 0.004 0.000 2.125 473 A HA -0.105 4.217 4.320 0.002 0.000 0.219 473 A C 1.851 179.450 177.584 0.025 0.000 1.156 473 A CA 1.286 53.328 52.037 0.009 0.000 0.671 473 A CB -0.075 18.927 19.000 0.003 0.000 0.794 473 A HN 0.176 nan 8.150 nan 0.000 0.459 474 K N -2.211 118.210 120.400 0.035 0.000 2.365 474 K HA 0.074 4.395 4.320 0.002 0.000 0.195 474 K C 0.133 176.794 176.600 0.102 0.000 1.079 474 K CA 0.631 56.941 56.287 0.040 0.000 0.979 474 K CB -0.080 32.425 32.500 0.009 0.000 0.929 474 K HN 0.760 nan 8.250 nan 0.000 0.523 475 H N 0.596 119.643 119.070 -0.038 0.000 2.880 475 H HA -0.116 4.441 4.556 0.002 0.000 0.304 475 H C -0.941 174.345 175.328 -0.069 0.000 1.259 475 H CA -0.247 55.775 56.048 -0.044 0.000 1.153 475 H CB -1.528 28.214 29.762 -0.032 0.000 1.395 475 H HN 0.080 nan 8.280 nan 0.000 0.420 476 I N 2.480 123.065 120.570 0.026 0.000 2.436 476 I HA 0.122 4.293 4.170 0.002 0.000 0.289 476 I C -1.791 174.252 176.117 -0.124 0.000 1.083 476 I CA -1.661 59.583 61.300 -0.093 0.000 1.372 476 I CB 0.611 38.564 38.000 -0.079 0.000 1.408 476 I HN 0.146 nan 8.210 nan 0.000 0.516 477 P HA -0.044 nan 4.420 nan 0.000 0.261 477 P C 0.619 177.703 177.300 -0.361 0.000 1.183 477 P CA 0.120 62.989 63.100 -0.385 0.000 0.761 477 P CB 0.900 32.053 31.700 -0.911 0.000 0.785 478 A N 4.923 127.667 122.820 -0.127 0.000 1.909 478 A HA -0.282 4.039 4.320 0.002 0.000 0.221 478 A C 1.848 179.422 177.584 -0.016 0.000 1.223 478 A CA 2.454 54.465 52.037 -0.043 0.000 0.658 478 A CB -2.168 16.848 19.000 0.027 0.000 0.831 478 A HN 0.758 nan 8.150 nan 0.000 0.462 479 Y N -0.933 119.371 120.300 0.007 0.000 2.538 479 Y HA -0.128 4.424 4.550 0.002 0.000 0.287 479 Y C 1.745 177.650 175.900 0.008 0.000 1.157 479 Y CA 1.162 59.266 58.100 0.007 0.000 1.338 479 Y CB -0.365 38.101 38.460 0.009 0.000 0.970 479 Y HN 0.115 nan 8.280 nan 0.000 0.564 480 K N 1.341 121.619 120.400 -0.203 0.000 2.103 480 K HA -0.038 4.283 4.320 0.002 0.000 0.204 480 K C 2.078 178.660 176.600 -0.030 0.000 1.052 480 K CA 1.024 57.232 56.287 -0.131 0.000 0.945 480 K CB -0.740 31.607 32.500 -0.255 0.000 0.722 480 K HN 0.474 nan 8.250 nan 0.000 0.443 481 L N 1.081 122.282 121.223 -0.036 0.000 2.107 481 L HA -0.353 3.988 4.340 0.002 0.000 0.240 481 L C 2.218 179.085 176.870 -0.005 0.000 1.115 481 L CA 1.915 56.744 54.840 -0.019 0.000 0.840 481 L CB -0.994 41.057 42.059 -0.012 0.000 0.935 481 L HN 0.174 nan 8.230 nan 0.000 0.449 482 E N -0.269 119.949 120.200 0.029 0.000 2.208 482 E HA -0.221 4.131 4.350 0.002 0.000 0.202 482 E C 2.031 178.632 176.600 0.000 0.000 1.014 482 E CA 2.151 58.575 56.400 0.040 0.000 0.819 482 E CB -0.524 29.256 29.700 0.133 0.000 0.735 482 E HN 0.727 nan 8.360 nan 0.000 0.469 483 T N -0.823 113.739 114.554 0.014 0.000 2.814 483 T HA 0.031 4.382 4.350 0.002 0.000 0.254 483 T C 1.977 176.666 174.700 -0.019 0.000 1.037 483 T CA 0.555 62.656 62.100 0.002 0.000 1.143 483 T CB -0.569 68.310 68.868 0.018 0.000 0.866 483 T HN 0.098 nan 8.240 nan 0.000 0.431 484 L N 0.744 121.954 121.223 -0.022 0.000 1.933 484 L HA 0.013 4.354 4.340 0.002 0.000 0.220 484 L C 0.782 177.633 176.870 -0.032 0.000 1.078 484 L CA 1.326 56.150 54.840 -0.027 0.000 0.773 484 L CB -0.431 41.609 42.059 -0.032 0.000 0.890 484 L HN 0.161 nan 8.230 nan 0.000 0.434 485 I N 0.489 121.037 120.570 -0.038 0.000 3.112 485 I HA -0.064 4.107 4.170 0.002 0.000 0.284 485 I C 0.353 176.427 176.117 -0.071 0.000 1.227 485 I CA 0.546 61.818 61.300 -0.047 0.000 1.369 485 I CB -0.173 37.800 38.000 -0.044 0.000 1.376 485 I HN 0.340 nan 8.210 nan 0.000 0.608 486 E N 1.676 121.830 120.200 -0.076 0.000 2.133 486 E HA 0.400 4.751 4.350 0.002 0.000 0.274 486 E C -1.073 175.463 176.600 -0.107 0.000 0.930 486 E CA -0.254 56.088 56.400 -0.096 0.000 0.770 486 E CB 1.020 30.670 29.700 -0.083 0.000 1.104 486 E HN 0.630 nan 8.360 nan 0.000 0.403 487 T N 1.355 115.815 114.554 -0.156 0.000 0.643 487 T HA -0.109 4.242 4.350 0.002 0.000 0.764 487 T C 0.323 174.960 174.700 -0.105 0.000 0.990 487 T CA -0.020 62.007 62.100 -0.122 0.000 4.027 487 T CB -0.724 68.118 68.868 -0.042 0.000 2.276 487 T HN 0.741 nan 8.240 nan 0.000 0.395 488 H N 1.444 120.541 119.070 0.045 0.000 2.319 488 H HA -0.099 4.459 4.556 0.002 0.000 0.297 488 H C 2.140 177.435 175.328 -0.055 0.000 1.097 488 H CA 2.120 58.182 56.048 0.024 0.000 1.285 488 H CB 0.150 29.988 29.762 0.127 0.000 1.368 488 H HN 0.732 nan 8.280 nan 0.000 0.495 489 E N 0.301 120.591 120.200 0.149 0.000 2.333 489 E HA -0.203 4.148 4.350 0.002 0.000 0.198 489 E C 2.139 178.786 176.600 0.079 0.000 1.007 489 E CA 0.423 56.886 56.400 0.105 0.000 0.845 489 E CB 0.162 29.976 29.700 0.190 0.000 0.766 489 E HN 0.197 nan 8.360 nan 0.000 0.507 490 R N -0.349 120.175 120.500 0.039 0.000 2.055 490 R HA -0.016 4.325 4.340 0.002 0.000 0.228 490 R C 2.270 178.570 176.300 -0.000 0.000 1.143 490 R CA 1.749 57.862 56.100 0.021 0.000 0.945 490 R CB -0.996 29.298 30.300 -0.009 0.000 0.841 490 R HN 0.197 nan 8.270 nan 0.000 0.429 491 G N 0.073 108.861 108.800 -0.021 0.000 2.475 491 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 491 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 491 G C 1.400 176.268 174.900 -0.053 0.000 1.125 491 G CA 1.306 46.388 45.100 -0.031 0.000 0.755 491 G HN 0.379 nan 8.290 nan 0.000 0.565 492 V N -1.589 118.272 119.914 -0.088 0.000 2.488 492 V HA 0.008 4.129 4.120 0.002 0.000 0.246 492 V C 2.539 178.569 176.094 -0.106 0.000 1.046 492 V CA 2.446 64.671 62.300 -0.126 0.000 1.053 492 V CB -0.363 31.303 31.823 -0.262 0.000 0.679 492 V HN 0.281 nan 8.190 nan 0.000 0.458 493 S N -0.150 115.538 115.700 -0.019 0.000 2.402 493 S HA -0.052 4.419 4.470 0.002 0.000 0.229 493 S C 1.863 176.412 174.600 -0.085 0.000 1.021 493 S CA 1.876 60.044 58.200 -0.054 0.000 0.974 493 S CB -0.561 62.718 63.200 0.131 0.000 0.800 493 S HN 0.655 nan 8.310 nan 0.000 0.484 494 I N 0.685 121.226 120.570 -0.049 0.000 2.233 494 I HA -0.086 4.085 4.170 0.002 0.000 0.243 494 I C 2.783 178.862 176.117 -0.063 0.000 1.093 494 I CA 0.965 62.237 61.300 -0.046 0.000 1.380 494 I CB -0.271 37.711 38.000 -0.029 0.000 1.067 494 I HN 0.267 nan 8.210 nan 0.000 0.413 495 R N 0.938 121.399 120.500 -0.066 0.000 2.096 495 R HA -0.225 4.117 4.340 0.002 0.000 0.240 495 R C 2.442 178.690 176.300 -0.086 0.000 1.139 495 R CA 1.738 57.802 56.100 -0.061 0.000 0.952 495 R CB -0.144 30.124 30.300 -0.052 0.000 0.854 495 R HN 0.270 nan 8.270 nan 0.000 0.436 496 R N 0.079 120.495 120.500 -0.140 0.000 2.096 496 R HA -0.194 4.147 4.340 0.002 0.000 0.240 496 R C 2.526 178.749 176.300 -0.127 0.000 1.139 496 R CA 2.186 58.183 56.100 -0.172 0.000 0.952 496 R CB -0.327 29.785 30.300 -0.313 0.000 0.854 496 R HN 0.434 nan 8.270 nan 0.000 0.436 497 Q N 0.030 119.761 119.800 -0.114 0.000 2.061 497 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 497 Q C 2.111 178.076 176.000 -0.060 0.000 0.984 497 Q CA 1.134 56.889 55.803 -0.080 0.000 0.846 497 Q CB -0.066 28.635 28.738 -0.062 0.000 0.902 497 Q HN 0.216 nan 8.270 nan 0.000 0.421 498 L N 0.233 121.425 121.223 -0.052 0.000 1.994 498 L HA -0.182 4.159 4.340 0.002 0.000 0.208 498 L C 2.420 179.266 176.870 -0.040 0.000 1.071 498 L CA 1.319 56.135 54.840 -0.039 0.000 0.745 498 L CB -1.499 40.541 42.059 -0.031 0.000 0.892 498 L HN 0.314 nan 8.230 nan 0.000 0.431 499 L N 0.097 121.293 121.223 -0.044 0.000 2.051 499 L HA -0.249 4.092 4.340 0.002 0.000 0.214 499 L C 2.619 179.463 176.870 -0.044 0.000 1.076 499 L CA 1.897 56.712 54.840 -0.041 0.000 0.758 499 L CB -0.587 41.444 42.059 -0.047 0.000 0.890 499 L HN 0.225 nan 8.230 nan 0.000 0.433 500 S N -0.673 114.993 115.700 -0.055 0.000 2.387 500 S HA -0.223 4.248 4.470 0.002 0.000 0.230 500 S C 1.881 176.456 174.600 -0.043 0.000 1.035 500 S CA 1.572 59.740 58.200 -0.054 0.000 1.014 500 S CB -0.404 62.758 63.200 -0.064 0.000 0.836 500 S HN 0.340 nan 8.310 nan 0.000 0.466 501 K N 1.178 121.554 120.400 -0.039 0.000 2.504 501 K HA 0.144 4.465 4.320 0.002 0.000 0.195 501 K C 1.485 178.067 176.600 -0.029 0.000 1.036 501 K CA 0.683 56.950 56.287 -0.033 0.000 0.984 501 K CB 0.020 32.501 32.500 -0.032 0.000 0.788 501 K HN 0.334 nan 8.250 nan 0.000 0.488 502 K N -0.339 120.044 120.400 -0.029 0.000 2.367 502 K HA 0.192 4.513 4.320 0.002 0.000 0.194 502 K C -0.091 176.495 176.600 -0.022 0.000 1.027 502 K CA 0.031 56.304 56.287 -0.024 0.000 1.075 502 K CB 0.409 32.896 32.500 -0.021 0.000 0.845 502 K HN 0.001 nan 8.250 nan 0.000 0.529 503 L N 0.783 121.991 121.223 -0.025 0.000 2.360 503 L HA 0.156 4.497 4.340 0.002 0.000 0.271 503 L C 1.279 178.135 176.870 -0.022 0.000 1.057 503 L CA -0.495 54.331 54.840 -0.024 0.000 0.803 503 L CB 1.657 43.699 42.059 -0.028 0.000 1.207 503 L HN 0.011 nan 8.230 nan 0.000 0.445 504 S N -0.756 114.933 115.700 -0.019 0.000 2.603 504 S HA 0.017 4.488 4.470 0.002 0.000 0.229 504 S C 0.503 175.092 174.600 -0.019 0.000 0.972 504 S CA 0.306 58.496 58.200 -0.017 0.000 0.935 504 S CB -0.201 62.991 63.200 -0.013 0.000 0.769 504 S HN 0.636 nan 8.310 nan 0.000 0.536 505 E N 0.621 120.807 120.200 -0.024 0.000 2.850 505 E HA 0.280 4.631 4.350 0.002 0.000 0.368 505 E C -2.702 173.875 176.600 -0.038 0.000 1.116 505 E CA -1.792 54.590 56.400 -0.029 0.000 0.787 505 E CB 0.837 30.522 29.700 -0.026 0.000 1.561 505 E HN -0.012 nan 8.360 nan 0.000 0.381 506 P HA -0.180 nan 4.420 nan 0.000 0.219 506 P C 0.622 177.886 177.300 -0.060 0.000 1.147 506 P CA 1.401 64.473 63.100 -0.047 0.000 0.821 506 P CB 0.199 31.874 31.700 -0.042 0.000 0.771 507 S N -3.131 112.530 115.700 -0.065 0.000 2.481 507 S HA 0.305 4.776 4.470 0.002 0.000 0.243 507 S C 1.159 175.701 174.600 -0.098 0.000 1.152 507 S CA -0.433 57.714 58.200 -0.089 0.000 1.168 507 S CB -0.374 62.770 63.200 -0.094 0.000 0.835 507 S HN -0.096 nan 8.310 nan 0.000 0.474 508 S N 1.521 117.176 115.700 -0.075 0.000 2.421 508 S HA 0.213 4.684 4.470 0.002 0.000 0.224 508 S C 1.367 175.931 174.600 -0.061 0.000 1.035 508 S CA 0.344 58.510 58.200 -0.057 0.000 0.953 508 S CB -0.339 62.839 63.200 -0.036 0.000 0.810 508 S HN 0.618 nan 8.310 nan 0.000 0.497 509 L N 2.105 123.284 121.223 -0.075 0.000 2.675 509 L HA 0.114 4.455 4.340 0.002 0.000 0.239 509 L C 2.286 179.104 176.870 -0.086 0.000 1.151 509 L CA 0.260 55.055 54.840 -0.074 0.000 0.905 509 L CB -0.541 41.453 42.059 -0.108 0.000 1.057 509 L HN 0.337 nan 8.230 nan 0.000 0.435 510 Q N 0.257 119.968 119.800 -0.148 0.000 2.234 510 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 510 Q C 0.900 176.773 176.000 -0.211 0.000 0.980 510 Q CA 1.656 57.309 55.803 -0.251 0.000 0.869 510 Q CB 0.153 28.622 28.738 -0.449 0.000 0.912 510 Q HN 0.543 nan 8.270 nan 0.000 0.436 511 Y N -0.803 119.493 120.300 -0.007 0.000 2.584 511 Y HA 0.220 4.771 4.550 0.002 0.000 0.254 511 Y C -0.244 175.644 175.900 -0.020 0.000 1.177 511 Y CA -0.697 57.401 58.100 -0.003 0.000 1.216 511 Y CB 0.549 39.008 38.460 -0.002 0.000 1.172 511 Y HN 0.017 nan 8.280 nan 0.000 0.529 512 L N 2.837 124.121 121.223 0.102 0.000 2.261 512 L HA 0.533 4.874 4.340 0.002 0.000 0.289 512 L C -2.596 174.272 176.870 -0.004 0.000 1.059 512 L CA -1.964 52.882 54.840 0.010 0.000 0.816 512 L CB 0.572 42.617 42.059 -0.023 0.000 1.191 512 L HN -0.176 nan 8.230 nan 0.000 0.431 513 P HA 0.115 nan 4.420 nan 0.000 0.273 513 P C -1.038 176.157 177.300 -0.175 0.000 1.258 513 P CA 0.566 63.522 63.100 -0.240 0.000 0.802 513 P CB 0.251 31.544 31.700 -0.677 0.000 1.040 514 Y N -4.196 115.972 120.300 -0.221 0.000 3.039 514 Y HA 0.209 4.761 4.550 0.002 0.000 0.350 514 Y C 0.048 176.210 175.900 0.437 0.000 0.913 514 Y CA -0.475 57.720 58.100 0.158 0.000 0.895 514 Y CB -0.844 37.680 38.460 0.107 0.000 1.350 514 Y HN 0.006 nan 8.280 nan 0.000 0.506 515 R N 3.403 123.416 120.500 -0.810 0.000 2.537 515 R HA 0.185 4.526 4.340 0.002 0.000 0.280 515 R C -0.191 176.084 176.300 -0.042 0.000 1.058 515 R CA 1.243 56.979 56.100 -0.607 0.000 1.057 515 R CB -0.037 29.924 30.300 -0.566 0.000 0.973 515 R HN 0.376 nan 8.270 nan 0.000 0.438 516 D N 1.818 122.230 120.400 0.021 0.000 2.689 516 D HA -0.300 4.341 4.640 0.002 0.000 0.237 516 D C -1.063 175.255 176.300 0.029 0.000 1.148 516 D CA 1.097 55.126 54.000 0.049 0.000 0.656 516 D CB -0.973 39.827 40.800 0.001 0.000 1.050 516 D HN 0.386 nan 8.370 nan 0.000 0.426 517 Y N 0.752 121.004 120.300 -0.080 0.000 2.496 517 Y HA 0.377 4.928 4.550 0.002 0.000 0.331 517 Y C 0.447 176.088 175.900 -0.432 0.000 1.140 517 Y CA -1.395 56.479 58.100 -0.377 0.000 1.166 517 Y CB 1.051 39.132 38.460 -0.631 0.000 1.249 517 Y HN -0.160 nan 8.280 nan 0.000 0.479 518 N N 3.185 121.301 118.700 -0.974 0.000 2.968 518 N HA 0.062 4.803 4.740 0.002 0.000 0.271 518 N C -0.608 174.829 175.510 -0.122 0.000 1.174 518 N CA 0.173 52.961 53.050 -0.436 0.000 1.096 518 N CB -0.466 37.747 38.487 -0.457 0.000 1.403 518 N HN 0.616 nan 8.380 nan 0.000 0.522 519 Y N 0.072 120.483 120.300 0.184 0.000 2.571 519 Y HA -0.116 4.435 4.550 0.002 0.000 0.294 519 Y C 2.476 178.187 175.900 -0.314 0.000 1.141 519 Y CA 0.632 58.760 58.100 0.047 0.000 1.308 519 Y CB -0.270 38.218 38.460 0.046 0.000 1.002 519 Y HN 0.523 nan 8.280 nan 0.000 0.551 520 S N -0.370 115.235 115.700 -0.159 0.000 2.387 520 S HA -0.203 4.268 4.470 0.002 0.000 0.230 520 S C 1.785 176.316 174.600 -0.115 0.000 1.035 520 S CA 1.400 59.470 58.200 -0.216 0.000 1.014 520 S CB -0.644 62.564 63.200 0.012 0.000 0.836 520 S HN 0.284 nan 8.310 nan 0.000 0.466 521 L N 1.280 122.471 121.223 -0.053 0.000 2.068 521 L HA 0.152 4.493 4.340 0.002 0.000 0.204 521 L C 2.781 179.656 176.870 0.007 0.000 1.076 521 L CA 0.838 55.668 54.840 -0.016 0.000 0.753 521 L CB -1.228 40.821 42.059 -0.017 0.000 0.910 521 L HN 0.205 nan 8.230 nan 0.000 0.439 522 V N -0.861 119.079 119.914 0.044 0.000 2.215 522 V HA -0.269 3.852 4.120 0.002 0.000 0.246 522 V C 1.475 177.598 176.094 0.048 0.000 1.047 522 V CA 1.032 63.374 62.300 0.071 0.000 0.999 522 V CB -0.540 31.366 31.823 0.140 0.000 0.635 522 V HN 0.275 nan 8.190 nan 0.000 0.450 523 M N 0.219 119.841 119.600 0.037 0.000 2.245 523 M HA 0.315 4.796 4.480 0.002 0.000 0.335 523 M C 1.232 177.559 176.300 0.046 0.000 1.155 523 M CA 1.708 57.037 55.300 0.048 0.000 1.055 523 M CB -0.160 32.480 32.600 0.067 0.000 1.670 523 M HN 0.564 nan 8.290 nan 0.000 0.447 524 G N 1.653 110.487 108.800 0.057 0.000 2.168 524 G HA2 -0.137 3.824 3.960 0.002 0.000 0.263 524 G HA3 -0.137 3.824 3.960 0.002 0.000 0.263 524 G C 0.470 175.390 174.900 0.033 0.000 0.977 524 G CA 0.459 45.589 45.100 0.050 0.000 0.659 524 G HN 1.267 nan 8.290 nan 0.000 0.533 525 A N -3.247 119.590 122.820 0.028 0.000 2.442 525 A HA 0.491 4.812 4.320 0.002 0.000 0.158 525 A C 1.431 179.026 177.584 0.018 0.000 1.759 525 A CA 1.620 53.669 52.037 0.020 0.000 1.304 525 A CB -0.268 18.742 19.000 0.017 0.000 1.570 525 A HN 0.959 nan 8.150 nan 0.000 0.440 526 C N -1.578 117.736 119.300 0.024 0.000 3.721 526 C HA 0.552 5.013 4.460 0.002 0.000 0.562 526 C C 0.486 175.491 174.990 0.024 0.000 1.399 526 C CA 0.209 59.240 59.018 0.023 0.000 2.478 526 C CB 0.044 27.800 27.740 0.027 0.000 3.668 526 C HN 0.712 nan 8.230 nan 0.000 0.565 527 C N 1.651 120.970 119.300 0.033 0.000 3.082 527 C HA 0.698 5.159 4.460 0.002 0.000 0.324 527 C C -1.646 173.366 174.990 0.036 0.000 1.210 527 C CA -0.150 58.887 59.018 0.031 0.000 1.366 527 C CB 0.992 28.754 27.740 0.038 0.000 1.756 527 C HN 0.517 nan 8.230 nan 0.000 0.485 528 E N 1.792 122.004 120.200 0.021 0.000 2.243 528 E HA 0.492 4.843 4.350 0.002 0.000 0.260 528 E C 0.173 176.792 176.600 0.031 0.000 0.985 528 E CA -0.420 55.992 56.400 0.020 0.000 0.858 528 E CB 0.465 30.150 29.700 -0.025 0.000 1.210 528 E HN 0.629 nan 8.360 nan 0.000 0.411 529 N N -0.356 118.375 118.700 0.052 0.000 2.701 529 N HA -0.164 4.577 4.740 0.002 0.000 0.250 529 N C -0.794 174.734 175.510 0.030 0.000 1.046 529 N CA 0.477 53.561 53.050 0.056 0.000 0.733 529 N CB -1.196 37.323 38.487 0.053 0.000 0.973 529 N HN 0.208 nan 8.380 nan 0.000 0.541 530 V N 1.372 121.303 119.914 0.030 0.000 2.720 530 V HA -0.088 4.033 4.120 0.002 0.000 0.307 530 V C 1.875 177.960 176.094 -0.014 0.000 1.071 530 V CA 0.983 63.301 62.300 0.029 0.000 1.199 530 V CB 0.395 32.252 31.823 0.058 0.000 0.900 530 V HN 0.368 nan 8.190 nan 0.000 0.494 531 I N 0.870 121.443 120.570 0.005 0.000 4.160 531 I HA 0.751 4.922 4.170 0.002 0.000 0.325 531 I C 0.564 176.685 176.117 0.007 0.000 1.455 531 I CA 0.270 61.547 61.300 -0.039 0.000 1.142 531 I CB 0.577 38.544 38.000 -0.056 0.000 1.262 531 I HN 0.820 nan 8.210 nan 0.000 0.483 532 G N 1.768 110.649 108.800 0.135 0.000 2.320 532 G HA2 0.160 4.121 3.960 0.002 0.000 0.274 532 G HA3 0.160 4.121 3.960 0.002 0.000 0.274 532 G C -1.849 173.130 174.900 0.132 0.000 1.324 532 G CA -0.252 44.976 45.100 0.213 0.000 0.957 532 G HN 0.473 nan 8.290 nan 0.000 0.481 533 Y N -2.291 118.028 120.300 0.032 0.000 2.588 533 Y HA 0.882 5.433 4.550 0.002 0.000 0.343 533 Y C -0.501 175.392 175.900 -0.010 0.000 1.065 533 Y CA -1.992 56.049 58.100 -0.099 0.000 1.038 533 Y CB 1.936 40.194 38.460 -0.336 0.000 1.297 533 Y HN 0.775 nan 8.280 nan 0.000 0.467 534 M N 3.858 123.577 119.600 0.199 0.000 2.101 534 M HA 0.591 5.072 4.480 0.002 0.000 0.340 534 M C -2.936 173.495 176.300 0.218 0.000 1.057 534 M CA -2.427 52.958 55.300 0.142 0.000 0.984 534 M CB 1.053 33.699 32.600 0.077 0.000 1.560 534 M HN 0.495 nan 8.290 nan 0.000 0.435 535 P HA 0.312 nan 4.420 nan 0.000 0.281 535 P C -1.276 176.085 177.300 0.101 0.000 1.286 535 P CA -0.172 63.040 63.100 0.187 0.000 0.772 535 P CB 0.281 32.097 31.700 0.194 0.000 0.862 536 I N 5.470 126.089 120.570 0.081 0.000 2.355 536 I HA 0.287 4.458 4.170 0.002 0.000 0.288 536 I C -2.139 174.002 176.117 0.041 0.000 0.999 536 I CA -3.367 57.965 61.300 0.053 0.000 1.163 536 I CB 0.858 38.887 38.000 0.048 0.000 1.316 536 I HN 0.122 nan 8.210 nan 0.000 0.454 537 P HA 0.012 nan 4.420 nan 0.000 0.263 537 P C -0.514 176.798 177.300 0.020 0.000 1.175 537 P CA 0.186 63.300 63.100 0.023 0.000 0.761 537 P CB 0.503 32.213 31.700 0.016 0.000 0.794 538 V N 3.885 123.808 119.914 0.016 0.000 2.350 538 V HA 0.571 4.692 4.120 0.002 0.000 0.285 538 V C 0.853 176.953 176.094 0.010 0.000 1.014 538 V CA -0.310 61.999 62.300 0.014 0.000 0.831 538 V CB 1.287 33.116 31.823 0.011 0.000 1.000 538 V HN 0.736 nan 8.190 nan 0.000 0.433 539 G N 2.650 111.456 108.800 0.010 0.000 2.552 539 G HA2 0.688 4.649 3.960 0.002 0.000 0.318 539 G HA3 0.688 4.649 3.960 0.002 0.000 0.318 539 G C -1.141 173.766 174.900 0.012 0.000 1.240 539 G CA -0.673 44.432 45.100 0.009 0.000 1.002 539 G HN 0.679 nan 8.290 nan 0.000 0.493 540 V N -0.948 118.974 119.914 0.012 0.000 2.841 540 V HA 0.826 4.947 4.120 0.002 0.000 0.310 540 V C -0.671 175.434 176.094 0.019 0.000 1.090 540 V CA -0.251 62.059 62.300 0.018 0.000 0.930 540 V CB 1.716 33.549 31.823 0.017 0.000 1.014 540 V HN 1.461 nan 8.190 nan 0.000 0.425 541 A N 3.861 126.696 122.820 0.026 0.000 2.414 541 A HA 1.073 5.394 4.320 0.002 0.000 0.306 541 A C 0.076 177.684 177.584 0.040 0.000 1.054 541 A CA 0.119 52.173 52.037 0.028 0.000 0.724 541 A CB 1.692 20.707 19.000 0.026 0.000 1.267 541 A HN 2.473 nan 8.150 nan 0.000 0.418 542 G N 0.956 109.779 108.800 0.038 0.000 2.340 542 G HA2 0.379 4.340 3.960 0.002 0.000 0.282 542 G HA3 0.379 4.340 3.960 0.002 0.000 0.282 542 G C -3.249 171.671 174.900 0.033 0.000 1.312 542 G CA -0.124 45.004 45.100 0.047 0.000 0.942 542 G HN 0.883 nan 8.290 nan 0.000 0.495 543 P HA 0.448 nan 4.420 nan 0.000 0.269 543 P C -0.715 176.626 177.300 0.069 0.000 1.215 543 P CA -0.194 62.932 63.100 0.044 0.000 0.780 543 P CB 1.432 33.140 31.700 0.013 0.000 0.898 544 L N 3.581 124.879 121.223 0.124 0.000 2.262 544 L HA 0.293 4.634 4.340 0.002 0.000 0.288 544 L C -0.626 176.349 176.870 0.175 0.000 1.035 544 L CA -0.546 54.383 54.840 0.148 0.000 0.820 544 L CB -0.078 42.091 42.059 0.184 0.000 1.204 544 L HN 0.334 nan 8.230 nan 0.000 0.424 545 C N 6.432 125.794 119.300 0.103 0.000 2.311 545 C HA 0.509 4.970 4.460 0.002 0.000 0.357 545 C C 0.073 175.129 174.990 0.111 0.000 1.086 545 C CA -0.694 58.373 59.018 0.083 0.000 1.486 545 C CB -1.442 26.324 27.740 0.044 0.000 1.974 545 C HN 0.703 nan 8.230 nan 0.000 0.508 546 L N 3.531 124.866 121.223 0.186 0.000 2.381 546 L HA 0.513 4.854 4.340 0.002 0.000 0.274 546 L C -0.169 176.818 176.870 0.194 0.000 0.988 546 L CA 0.497 55.447 54.840 0.184 0.000 0.824 546 L CB 0.956 43.136 42.059 0.202 0.000 1.263 546 L HN 0.597 nan 8.230 nan 0.000 0.410 547 D N 4.021 124.491 120.400 0.116 0.000 2.697 547 D HA -0.233 4.408 4.640 0.002 0.000 0.235 547 D C -0.179 176.169 176.300 0.080 0.000 1.167 547 D CA 1.340 55.397 54.000 0.096 0.000 0.656 547 D CB -0.545 40.321 40.800 0.110 0.000 1.025 547 D HN 0.963 nan 8.370 nan 0.000 0.419 548 E N -1.459 118.773 120.200 0.054 0.000 2.297 548 E HA -0.281 4.070 4.350 0.002 0.000 0.228 548 E C 0.097 176.689 176.600 -0.012 0.000 1.213 548 E CA 1.071 57.483 56.400 0.020 0.000 0.712 548 E CB -0.674 29.035 29.700 0.015 0.000 1.202 548 E HN 0.563 nan 8.360 nan 0.000 0.376 549 K N -0.116 120.268 120.400 -0.027 0.000 2.522 549 K HA 0.552 4.873 4.320 0.002 0.000 0.275 549 K C -0.730 175.726 176.600 -0.241 0.000 1.006 549 K CA -0.832 55.340 56.287 -0.192 0.000 0.890 549 K CB 1.850 34.166 32.500 -0.308 0.000 1.475 549 K HN -0.040 nan 8.250 nan 0.000 0.441 550 E N 0.825 120.757 120.200 -0.446 0.000 2.256 550 E HA 0.432 4.783 4.350 0.002 0.000 0.268 550 E C -1.563 174.738 176.600 -0.499 0.000 0.877 550 E CA -0.564 55.667 56.400 -0.281 0.000 0.757 550 E CB 1.454 31.068 29.700 -0.143 0.000 1.183 550 E HN 0.221 nan 8.360 nan 0.000 0.418 551 F N 1.199 121.149 119.950 0.000 0.000 2.532 551 F HA 0.318 4.847 4.527 0.002 0.000 0.321 551 F C 0.086 175.886 175.800 -0.001 0.000 1.089 551 F CA -1.038 56.962 58.000 -0.001 0.000 0.926 551 F CB 1.720 40.720 39.000 -0.000 0.000 1.168 551 F HN 0.125 nan 8.300 nan 0.000 0.459 552 Q N 2.746 122.650 119.800 0.174 0.000 2.430 552 Q HA 0.329 4.670 4.340 0.002 0.000 0.245 552 Q C -0.692 175.371 176.000 0.105 0.000 1.021 552 Q CA -0.445 55.418 55.803 0.100 0.000 0.867 552 Q CB 1.587 30.357 28.738 0.054 0.000 1.210 552 Q HN 0.399 nan 8.270 nan 0.000 0.487 553 V N 6.353 126.321 119.914 0.091 0.000 2.427 553 V HA 0.201 4.322 4.120 0.002 0.000 0.268 553 V C -1.846 174.269 176.094 0.036 0.000 1.046 553 V CA -1.213 61.121 62.300 0.057 0.000 0.970 553 V CB 0.847 32.692 31.823 0.038 0.000 1.001 553 V HN 0.518 nan 8.190 nan 0.000 0.476 554 P HA 0.387 nan 4.420 nan 0.000 0.285 554 P C -1.002 176.309 177.300 0.019 0.000 1.259 554 P CA -0.423 62.689 63.100 0.021 0.000 0.794 554 P CB 1.091 32.801 31.700 0.016 0.000 0.940 555 M N 2.388 121.998 119.600 0.017 0.000 2.106 555 M HA 0.415 4.897 4.480 0.002 0.000 0.288 555 M C -0.331 175.980 176.300 0.018 0.000 0.941 555 M CA -0.713 54.598 55.300 0.018 0.000 0.934 555 M CB 2.449 35.056 32.600 0.011 0.000 1.551 555 M HN 0.278 nan 8.290 nan 0.000 0.437 556 A N 2.719 125.554 122.820 0.024 0.000 2.376 556 A HA 0.628 4.949 4.320 0.002 0.000 0.298 556 A C 0.024 177.623 177.584 0.024 0.000 1.271 556 A CA 0.011 52.064 52.037 0.026 0.000 0.926 556 A CB 0.240 19.259 19.000 0.032 0.000 1.141 556 A HN 0.782 nan 8.150 nan 0.000 0.539 557 T N 0.137 114.703 114.554 0.020 0.000 2.787 557 T HA 0.576 4.927 4.350 0.002 0.000 0.297 557 T C 0.306 175.017 174.700 0.018 0.000 1.221 557 T CA 0.454 62.564 62.100 0.018 0.000 1.006 557 T CB 1.967 70.843 68.868 0.013 0.000 1.328 557 T HN 0.451 nan 8.240 nan 0.000 0.509 558 T N 0.626 115.190 114.554 0.018 0.000 3.144 558 T HA 0.317 4.669 4.350 0.002 0.000 0.290 558 T C -0.337 174.374 174.700 0.017 0.000 0.966 558 T CA -0.157 61.953 62.100 0.017 0.000 0.907 558 T CB -0.153 68.726 68.868 0.019 0.000 1.152 558 T HN 0.561 nan 8.240 nan 0.000 0.532 559 E N 1.011 121.223 120.200 0.020 0.000 2.081 559 E HA 0.545 4.896 4.350 0.002 0.000 0.276 559 E C 0.464 177.068 176.600 0.008 0.000 0.950 559 E CA -0.668 55.749 56.400 0.028 0.000 0.776 559 E CB 0.824 30.553 29.700 0.048 0.000 1.094 559 E HN 0.405 nan 8.360 nan 0.000 0.402 560 G N 2.532 111.325 108.800 -0.011 0.000 2.414 560 G HA2 0.078 4.039 3.960 0.002 0.000 0.236 560 G HA3 0.078 4.039 3.960 0.002 0.000 0.236 560 G C 0.571 175.393 174.900 -0.130 0.000 1.293 560 G CA 0.100 45.166 45.100 -0.058 0.000 0.869 560 G HN 0.946 nan 8.290 nan 0.000 0.556 561 C N 0.905 120.133 119.300 -0.119 0.000 5.851 561 C HA -0.208 4.253 4.460 0.002 0.000 0.284 561 C C 2.360 177.323 174.990 -0.044 0.000 2.047 561 C CA 0.565 59.499 59.018 -0.139 0.000 1.805 561 C CB -1.935 25.589 27.740 -0.360 0.000 2.836 561 C HN 0.835 nan 8.230 nan 0.000 0.468 562 L N 1.817 123.037 121.223 -0.005 0.000 1.989 562 L HA -0.110 4.231 4.340 0.002 0.000 0.211 562 L C 2.322 179.210 176.870 0.030 0.000 1.071 562 L CA 2.843 57.710 54.840 0.045 0.000 0.749 562 L CB -0.604 41.478 42.059 0.037 0.000 0.890 562 L HN 0.395 nan 8.230 nan 0.000 0.431 563 V N -0.058 119.862 119.914 0.010 0.000 2.307 563 V HA -0.262 3.860 4.120 0.002 0.000 0.245 563 V C 2.797 178.898 176.094 0.012 0.000 1.045 563 V CA 1.582 63.888 62.300 0.010 0.000 1.024 563 V CB -1.597 30.229 31.823 0.005 0.000 0.651 563 V HN 0.606 nan 8.190 nan 0.000 0.449 564 A N -0.261 122.559 122.820 0.001 0.000 1.892 564 A HA -0.301 4.020 4.320 0.002 0.000 0.218 564 A C 2.585 180.180 177.584 0.017 0.000 1.188 564 A CA 2.634 54.671 52.037 0.000 0.000 0.631 564 A CB -0.973 18.015 19.000 -0.020 0.000 0.822 564 A HN 0.492 nan 8.150 nan 0.000 0.447 565 S N -1.239 114.479 115.700 0.029 0.000 2.368 565 S HA -0.136 4.335 4.470 0.002 0.000 0.225 565 S C 2.029 176.670 174.600 0.068 0.000 1.030 565 S CA 2.136 60.371 58.200 0.060 0.000 0.999 565 S CB -0.632 62.627 63.200 0.100 0.000 0.844 565 S HN 0.639 nan 8.310 nan 0.000 0.459 566 T N 1.752 116.343 114.554 0.063 0.000 2.833 566 T HA -0.050 4.301 4.350 0.002 0.000 0.269 566 T C 1.697 176.420 174.700 0.038 0.000 1.054 566 T CA 1.267 63.397 62.100 0.050 0.000 1.135 566 T CB -0.545 68.338 68.868 0.026 0.000 0.869 566 T HN 0.555 nan 8.240 nan 0.000 0.466 567 N N 0.634 119.353 118.700 0.032 0.000 2.062 567 N HA -0.093 4.648 4.740 0.002 0.000 0.191 567 N C 2.261 177.789 175.510 0.030 0.000 1.042 567 N CA 0.557 53.623 53.050 0.028 0.000 0.845 567 N CB -0.017 38.482 38.487 0.021 0.000 1.024 567 N HN 0.131 nan 8.380 nan 0.000 0.424 568 R N 0.554 121.072 120.500 0.031 0.000 2.139 568 R HA -0.132 4.209 4.340 0.002 0.000 0.243 568 R C 1.959 178.280 176.300 0.034 0.000 1.145 568 R CA 1.741 57.860 56.100 0.032 0.000 0.976 568 R CB -0.550 29.772 30.300 0.036 0.000 0.866 568 R HN 0.305 nan 8.270 nan 0.000 0.449 569 G N -0.157 108.667 108.800 0.040 0.000 2.403 569 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 569 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 569 G C 1.626 176.545 174.900 0.031 0.000 1.154 569 G CA 0.693 45.815 45.100 0.038 0.000 0.784 569 G HN 0.398 nan 8.290 nan 0.000 0.538 570 C N 0.073 119.393 119.300 0.033 0.000 2.422 570 C HA 0.068 4.529 4.460 0.002 0.000 0.279 570 C C 2.825 177.833 174.990 0.030 0.000 1.305 570 C CA 0.801 59.839 59.018 0.034 0.000 1.757 570 C CB -0.601 27.163 27.740 0.038 0.000 1.962 570 C HN 0.446 nan 8.230 nan 0.000 0.499 571 R N 2.096 122.612 120.500 0.027 0.000 2.070 571 R HA -0.049 4.292 4.340 0.002 0.000 0.233 571 R C 2.217 178.530 176.300 0.021 0.000 1.137 571 R CA 2.296 58.409 56.100 0.023 0.000 0.945 571 R CB -1.122 29.191 30.300 0.021 0.000 0.845 571 R HN 0.405 nan 8.270 nan 0.000 0.430 572 A N 0.608 123.440 122.820 0.021 0.000 1.917 572 A HA -0.150 4.171 4.320 0.002 0.000 0.219 572 A C 2.377 179.971 177.584 0.017 0.000 1.182 572 A CA 1.891 53.938 52.037 0.018 0.000 0.633 572 A CB -0.707 18.303 19.000 0.017 0.000 0.819 572 A HN 0.406 nan 8.150 nan 0.000 0.448 573 I N -0.610 119.970 120.570 0.018 0.000 2.252 573 I HA -0.169 4.002 4.170 0.002 0.000 0.245 573 I C 2.729 178.859 176.117 0.022 0.000 1.102 573 I CA 1.033 62.343 61.300 0.018 0.000 1.385 573 I CB -0.822 37.190 38.000 0.020 0.000 1.064 573 I HN 0.398 nan 8.210 nan 0.000 0.414 574 G N 1.580 110.394 108.800 0.023 0.000 2.446 574 G HA2 -0.188 3.774 3.960 0.002 0.000 0.217 574 G HA3 -0.188 3.774 3.960 0.002 0.000 0.217 574 G C 1.532 176.442 174.900 0.018 0.000 1.168 574 G CA 0.420 45.533 45.100 0.021 0.000 0.771 574 G HN 0.310 nan 8.290 nan 0.000 0.551 575 L N 1.384 122.617 121.223 0.017 0.000 2.675 575 L HA 0.202 4.543 4.340 0.002 0.000 0.239 575 L C 2.099 178.979 176.870 0.017 0.000 1.151 575 L CA 0.265 55.114 54.840 0.015 0.000 0.905 575 L CB 0.037 42.104 42.059 0.015 0.000 1.057 575 L HN 0.318 nan 8.230 nan 0.000 0.435 576 G N -1.599 107.212 108.800 0.019 0.000 3.519 576 G HA2 0.378 4.339 3.960 0.002 0.000 0.269 576 G HA3 0.378 4.339 3.960 0.002 0.000 0.269 576 G C 1.088 176.002 174.900 0.024 0.000 1.028 576 G CA 0.405 45.518 45.100 0.021 0.000 0.809 576 G HN 0.353 nan 8.290 nan 0.000 0.521 577 G N -1.070 107.743 108.800 0.022 0.000 2.175 577 G HA2 0.284 4.245 3.960 0.002 0.000 0.244 577 G HA3 0.284 4.245 3.960 0.002 0.000 0.244 577 G C 1.060 175.976 174.900 0.026 0.000 0.982 577 G CA 0.615 45.729 45.100 0.023 0.000 0.641 577 G HN 2.178 nan 8.290 nan 0.000 0.527 578 G N -1.068 107.748 108.800 0.027 0.000 2.748 578 G HA2 0.475 4.436 3.960 0.002 0.000 0.484 578 G HA3 0.475 4.436 3.960 0.002 0.000 0.484 578 G C 0.030 174.950 174.900 0.033 0.000 1.342 578 G CA 0.841 45.961 45.100 0.033 0.000 0.861 578 G HN 2.282 nan 8.290 nan 0.000 0.533 579 A N -0.634 122.210 122.820 0.039 0.000 2.384 579 A HA 0.962 5.283 4.320 0.002 0.000 0.312 579 A C 0.156 177.765 177.584 0.042 0.000 1.113 579 A CA 0.505 52.562 52.037 0.032 0.000 0.779 579 A CB 1.858 20.871 19.000 0.022 0.000 1.307 579 A HN 1.879 nan 8.150 nan 0.000 0.436 580 S N 0.217 115.938 115.700 0.035 0.000 2.513 580 S HA 0.814 5.285 4.470 0.002 0.000 0.299 580 S C -0.267 174.350 174.600 0.028 0.000 1.087 580 S CA -0.257 57.966 58.200 0.039 0.000 1.012 580 S CB 1.539 64.766 63.200 0.045 0.000 1.044 580 S HN 1.444 nan 8.310 nan 0.000 0.485 581 S N 2.452 118.168 115.700 0.026 0.000 2.588 581 S HA 0.803 5.274 4.470 0.002 0.000 0.275 581 S C -1.597 173.010 174.600 0.012 0.000 1.130 581 S CA -1.087 57.121 58.200 0.013 0.000 0.855 581 S CB 1.575 64.774 63.200 -0.000 0.000 1.116 581 S HN 0.518 nan 8.310 nan 0.000 0.472 582 R N 0.995 121.497 120.500 0.004 0.000 2.604 582 R HA 0.478 4.819 4.340 0.002 0.000 0.281 582 R C -1.621 174.674 176.300 -0.007 0.000 1.020 582 R CA -0.671 55.430 56.100 0.001 0.000 0.899 582 R CB 1.948 32.249 30.300 0.003 0.000 1.205 582 R HN 0.627 nan 8.270 nan 0.000 0.450 583 V N 5.362 125.272 119.914 -0.008 0.000 2.408 583 V HA 0.148 4.269 4.120 0.002 0.000 0.267 583 V C 1.674 177.758 176.094 -0.015 0.000 1.047 583 V CA -0.016 62.276 62.300 -0.012 0.000 0.937 583 V CB 0.923 32.740 31.823 -0.009 0.000 0.999 583 V HN 0.636 nan 8.190 nan 0.000 0.472 584 L N 4.108 125.317 121.223 -0.025 0.000 2.209 584 L HA 0.399 4.740 4.340 0.002 0.000 0.207 584 L C 0.971 177.821 176.870 -0.033 0.000 1.094 584 L CA 1.023 55.843 54.840 -0.032 0.000 0.790 584 L CB -0.114 41.916 42.059 -0.048 0.000 0.932 584 L HN 0.744 nan 8.230 nan 0.000 0.447 585 A N -1.018 121.784 122.820 -0.030 0.000 2.610 585 A HA 0.593 4.914 4.320 0.002 0.000 0.291 585 A C -1.927 175.648 177.584 -0.015 0.000 1.086 585 A CA -0.451 51.570 52.037 -0.027 0.000 0.677 585 A CB 1.764 20.740 19.000 -0.041 0.000 1.278 585 A HN -0.043 nan 8.150 nan 0.000 0.414 586 D N -0.495 119.902 120.400 -0.006 0.000 2.736 586 D HA 0.598 5.239 4.640 0.002 0.000 0.243 586 D C -0.494 175.816 176.300 0.017 0.000 1.304 586 D CA 0.875 54.879 54.000 0.007 0.000 0.934 586 D CB 1.676 42.484 40.800 0.013 0.000 1.382 586 D HN 1.444 nan 8.370 nan 0.000 0.571 587 G N 2.257 111.070 108.800 0.022 0.000 2.289 587 G HA2 0.390 4.351 3.960 0.002 0.000 0.315 587 G HA3 0.390 4.351 3.960 0.002 0.000 0.315 587 G C -1.172 173.755 174.900 0.046 0.000 1.587 587 G CA -0.896 44.226 45.100 0.038 0.000 0.949 587 G HN 0.371 nan 8.290 nan 0.000 0.626 588 M N 2.299 121.941 119.600 0.069 0.000 2.288 588 M HA 0.812 5.293 4.480 0.002 0.000 0.334 588 M C 0.643 177.005 176.300 0.104 0.000 1.150 588 M CA -0.364 54.983 55.300 0.078 0.000 1.118 588 M CB 1.233 33.883 32.600 0.084 0.000 1.501 588 M HN 0.871 nan 8.290 nan 0.000 0.462 589 T N 1.388 116.004 114.554 0.104 0.000 2.901 589 T HA 0.882 5.233 4.350 0.002 0.000 0.293 589 T C -1.075 173.722 174.700 0.162 0.000 1.084 589 T CA -0.987 61.195 62.100 0.137 0.000 1.008 589 T CB 1.669 70.592 68.868 0.091 0.000 1.170 589 T HN 0.750 nan 8.240 nan 0.000 0.509 590 R N 0.012 120.651 120.500 0.232 0.000 2.510 590 R HA 0.645 4.986 4.340 0.002 0.000 0.287 590 R C -0.664 175.841 176.300 0.342 0.000 1.084 590 R CA -0.461 55.777 56.100 0.230 0.000 0.934 590 R CB 1.512 31.919 30.300 0.179 0.000 1.201 590 R HN 1.170 nan 8.270 nan 0.000 0.431 591 G N 5.657 114.650 108.800 0.320 0.000 3.302 591 G HA2 0.387 4.348 3.960 0.002 0.000 0.338 591 G HA3 0.387 4.348 3.960 0.002 0.000 0.338 591 G C -2.564 172.554 174.900 0.363 0.000 1.405 591 G CA -1.238 44.124 45.100 0.436 0.000 1.090 591 G HN 0.451 nan 8.290 nan 0.000 0.482 592 P HA 0.278 nan 4.420 nan 0.000 0.274 592 P C -0.135 177.208 177.300 0.070 0.000 1.246 592 P CA -0.264 62.935 63.100 0.165 0.000 0.795 592 P CB 1.986 33.757 31.700 0.119 0.000 1.006 593 V N 1.389 121.273 119.914 -0.049 0.000 2.427 593 V HA 0.397 4.519 4.120 0.002 0.000 0.286 593 V C 0.577 176.532 176.094 -0.231 0.000 1.034 593 V CA -0.562 61.539 62.300 -0.331 0.000 0.893 593 V CB 1.684 33.325 31.823 -0.303 0.000 0.982 593 V HN 0.317 nan 8.190 nan 0.000 0.452 594 V N 4.787 124.522 119.914 -0.298 0.000 2.962 594 V HA 0.670 4.791 4.120 0.002 0.000 0.313 594 V C -0.393 175.571 176.094 -0.217 0.000 1.099 594 V CA -0.785 61.398 62.300 -0.195 0.000 0.971 594 V CB 2.702 34.442 31.823 -0.139 0.000 1.028 594 V HN 0.928 nan 8.190 nan 0.000 0.430 595 R N 2.095 122.497 120.500 -0.163 0.000 2.807 595 R HA 0.852 5.193 4.340 0.002 0.000 0.276 595 R C -1.766 174.463 176.300 -0.118 0.000 0.979 595 R CA -0.422 55.596 56.100 -0.138 0.000 0.928 595 R CB 1.961 32.199 30.300 -0.103 0.000 1.191 595 R HN 0.519 nan 8.270 nan 0.000 0.471 596 L N 2.369 123.534 121.223 -0.097 0.000 2.303 596 L HA 0.553 4.894 4.340 0.002 0.000 0.256 596 L C -1.864 174.979 176.870 -0.046 0.000 1.034 596 L CA -2.060 52.735 54.840 -0.074 0.000 0.832 596 L CB 2.142 44.148 42.059 -0.089 0.000 1.403 596 L HN 0.487 nan 8.230 nan 0.000 0.419 597 P HA -0.050 nan 4.420 nan 0.000 0.215 597 P C -0.318 176.973 177.300 -0.014 0.000 1.157 597 P CA 1.294 64.386 63.100 -0.014 0.000 0.868 597 P CB 0.282 31.982 31.700 -0.000 0.000 0.788 598 R N -2.362 118.129 120.500 -0.014 0.000 2.888 598 R HA 0.552 4.893 4.340 0.002 0.000 0.266 598 R C 0.968 177.255 176.300 -0.022 0.000 1.020 598 R CA -0.525 55.568 56.100 -0.013 0.000 0.963 598 R CB 0.521 30.819 30.300 -0.003 0.000 1.197 598 R HN -0.110 nan 8.270 nan 0.000 0.481 599 A N 0.428 123.237 122.820 -0.018 0.000 1.972 599 A HA -0.146 4.175 4.320 0.002 0.000 0.219 599 A C 1.854 179.425 177.584 -0.023 0.000 1.169 599 A CA 1.639 53.663 52.037 -0.023 0.000 0.635 599 A CB -0.683 18.308 19.000 -0.013 0.000 0.810 599 A HN 0.726 nan 8.150 nan 0.000 0.446 600 C N -0.273 119.021 119.300 -0.011 0.000 2.419 600 C HA -0.081 4.380 4.460 0.002 0.000 0.281 600 C C 2.208 177.194 174.990 -0.006 0.000 1.336 600 C CA 0.982 59.999 59.018 -0.003 0.000 1.770 600 C CB -1.074 26.670 27.740 0.008 0.000 1.929 600 C HN 0.587 nan 8.230 nan 0.000 0.509 601 D N 0.500 120.890 120.400 -0.017 0.000 2.120 601 D HA -0.048 4.594 4.640 0.002 0.000 0.202 601 D C 2.270 178.512 176.300 -0.097 0.000 0.972 601 D CA 1.129 55.112 54.000 -0.028 0.000 0.837 601 D CB -0.463 40.328 40.800 -0.014 0.000 0.989 601 D HN 0.381 nan 8.370 nan 0.000 0.469 602 S N 1.375 117.016 115.700 -0.099 0.000 2.359 602 S HA -0.215 4.256 4.470 0.002 0.000 0.223 602 S C 2.219 176.745 174.600 -0.123 0.000 1.039 602 S CA 1.399 59.519 58.200 -0.134 0.000 1.042 602 S CB -0.425 62.717 63.200 -0.098 0.000 0.915 602 S HN 0.370 nan 8.310 nan 0.000 0.439 603 A N 1.506 124.283 122.820 -0.071 0.000 1.884 603 A HA -0.280 4.041 4.320 0.002 0.000 0.219 603 A C 2.109 179.671 177.584 -0.036 0.000 1.197 603 A CA 2.137 54.148 52.037 -0.044 0.000 0.637 603 A CB -0.873 18.116 19.000 -0.019 0.000 0.827 603 A HN 0.654 nan 8.150 nan 0.000 0.450 604 E N -0.370 119.812 120.200 -0.031 0.000 2.058 604 E HA -0.153 4.198 4.350 0.002 0.000 0.194 604 E C 1.896 178.468 176.600 -0.047 0.000 0.997 604 E CA 1.651 58.063 56.400 0.020 0.000 0.801 604 E CB -0.197 29.552 29.700 0.081 0.000 0.746 604 E HN 0.333 nan 8.360 nan 0.000 0.450 605 V N 1.605 121.325 119.914 -0.323 0.000 2.332 605 V HA -0.281 3.840 4.120 0.002 0.000 0.248 605 V C 2.566 178.583 176.094 -0.129 0.000 1.055 605 V CA 2.230 64.190 62.300 -0.566 0.000 1.038 605 V CB -0.665 30.697 31.823 -0.768 0.000 0.651 605 V HN 0.310 nan 8.190 nan 0.000 0.450 606 K N 0.422 120.763 120.400 -0.098 0.000 2.032 606 K HA -0.231 4.090 4.320 0.002 0.000 0.209 606 K C 2.210 178.822 176.600 0.020 0.000 1.048 606 K CA 1.810 58.074 56.287 -0.039 0.000 0.927 606 K CB -0.392 32.074 32.500 -0.057 0.000 0.712 606 K HN 0.426 nan 8.250 nan 0.000 0.441 607 A N 0.370 123.216 122.820 0.043 0.000 1.933 607 A HA -0.196 4.125 4.320 0.002 0.000 0.218 607 A C 1.915 179.572 177.584 0.121 0.000 1.175 607 A CA 1.483 53.560 52.037 0.066 0.000 0.628 607 A CB -1.028 18.017 19.000 0.075 0.000 0.814 607 A HN 0.731 nan 8.150 nan 0.000 0.444 608 W N 0.564 121.870 121.300 0.011 0.000 2.354 608 W HA -0.155 4.506 4.660 0.001 0.000 0.315 608 W C 1.752 178.290 176.519 0.033 0.000 1.206 608 W CA 1.932 59.319 57.345 0.071 0.000 1.290 608 W CB -0.398 29.182 29.460 0.200 0.000 1.152 608 W HN 0.235 nan 8.180 nan 0.000 0.489 609 L N 0.557 121.961 121.223 0.302 0.000 2.261 609 L HA -0.222 4.119 4.340 0.002 0.000 0.216 609 L C 1.944 178.797 176.870 -0.029 0.000 1.114 609 L CA 1.536 56.451 54.840 0.125 0.000 0.777 609 L CB -0.634 41.519 42.059 0.157 0.000 0.910 609 L HN 0.136 nan 8.230 nan 0.000 0.440 610 E N -1.001 119.174 120.200 -0.041 0.000 2.474 610 E HA -0.020 4.332 4.350 0.002 0.000 0.194 610 E C 0.905 177.441 176.600 -0.106 0.000 1.041 610 E CA 0.255 56.613 56.400 -0.071 0.000 0.874 610 E CB 0.174 29.843 29.700 -0.052 0.000 0.914 610 E HN 0.459 nan 8.360 nan 0.000 0.498 611 T N -1.050 113.407 114.554 -0.163 0.000 2.899 611 T HA 0.073 4.425 4.350 0.002 0.000 0.295 611 T C 1.499 176.095 174.700 -0.174 0.000 1.033 611 T CA -0.124 61.872 62.100 -0.172 0.000 1.084 611 T CB 1.709 70.437 68.868 -0.233 0.000 0.979 611 T HN -0.012 nan 8.240 nan 0.000 0.532 612 S N 1.875 117.505 115.700 -0.115 0.000 2.382 612 S HA -0.163 4.309 4.470 0.002 0.000 0.228 612 S C 1.569 176.126 174.600 -0.071 0.000 1.027 612 S CA 1.099 59.263 58.200 -0.060 0.000 0.991 612 S CB -0.633 62.540 63.200 -0.045 0.000 0.823 612 S HN 0.857 nan 8.310 nan 0.000 0.469 613 E N 2.129 122.240 120.200 -0.147 0.000 2.072 613 E HA 0.122 4.474 4.350 0.002 0.000 0.190 613 E C 2.339 178.732 176.600 -0.344 0.000 0.982 613 E CA 0.953 57.252 56.400 -0.168 0.000 0.803 613 E CB -1.174 28.449 29.700 -0.129 0.000 0.755 613 E HN 0.577 nan 8.360 nan 0.000 0.453 614 G N 0.617 109.011 108.800 -0.677 0.000 2.446 614 G HA2 -0.310 3.651 3.960 0.002 0.000 0.217 614 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 614 G C 1.440 175.871 174.900 -0.782 0.000 1.168 614 G CA 0.790 45.022 45.100 -1.446 0.000 0.771 614 G HN 0.290 nan 8.290 nan 0.000 0.551 615 F N 2.446 122.105 119.950 -0.484 0.000 2.216 615 F HA 0.126 4.655 4.527 0.002 0.000 0.300 615 F C 2.703 178.416 175.800 -0.146 0.000 1.085 615 F CA 1.082 58.933 58.000 -0.249 0.000 1.326 615 F CB -0.199 38.687 39.000 -0.191 0.000 1.027 615 F HN 0.227 nan 8.300 nan 0.000 0.497 616 A N 0.082 122.775 122.820 -0.212 0.000 1.902 616 A HA -0.142 4.179 4.320 0.002 0.000 0.217 616 A C 2.357 179.831 177.584 -0.183 0.000 1.181 616 A CA 2.020 53.950 52.037 -0.179 0.000 0.623 616 A CB -1.601 17.370 19.000 -0.049 0.000 0.818 616 A HN 0.480 nan 8.150 nan 0.000 0.443 617 V N -0.893 118.935 119.914 -0.143 0.000 2.548 617 V HA -0.134 3.987 4.120 0.002 0.000 0.249 617 V C 2.011 178.106 176.094 0.001 0.000 1.055 617 V CA 1.811 64.099 62.300 -0.019 0.000 1.065 617 V CB -0.573 31.291 31.823 0.068 0.000 0.681 617 V HN 0.412 nan 8.190 nan 0.000 0.462 618 I N 0.749 121.275 120.570 -0.074 0.000 2.252 618 I HA -0.142 4.029 4.170 0.002 0.000 0.245 618 I C 2.547 178.632 176.117 -0.053 0.000 1.102 618 I CA 2.222 63.531 61.300 0.014 0.000 1.385 618 I CB -1.250 36.756 38.000 0.010 0.000 1.064 618 I HN 0.462 nan 8.210 nan 0.000 0.414 619 K N 1.137 121.310 120.400 -0.378 0.000 2.057 619 K HA -0.240 4.081 4.320 0.002 0.000 0.207 619 K C 2.103 178.695 176.600 -0.015 0.000 1.049 619 K CA 1.664 57.765 56.287 -0.309 0.000 0.931 619 K CB -0.092 32.051 32.500 -0.594 0.000 0.714 619 K HN 0.254 nan 8.250 nan 0.000 0.440 620 E N 0.050 120.232 120.200 -0.030 0.000 2.049 620 E HA -0.255 4.096 4.350 0.002 0.000 0.198 620 E C 1.843 178.488 176.600 0.075 0.000 1.007 620 E CA 1.413 57.832 56.400 0.032 0.000 0.809 620 E CB -0.234 29.483 29.700 0.028 0.000 0.749 620 E HN 0.443 nan 8.360 nan 0.000 0.450 621 A N 0.622 123.498 122.820 0.094 0.000 1.883 621 A HA -0.208 4.113 4.320 0.002 0.000 0.217 621 A C 2.056 179.705 177.584 0.109 0.000 1.186 621 A CA 1.592 53.691 52.037 0.103 0.000 0.624 621 A CB -1.018 18.062 19.000 0.134 0.000 0.822 621 A HN 0.516 nan 8.150 nan 0.000 0.444 622 F N 1.279 121.250 119.950 0.035 0.000 2.102 622 F HA -0.185 4.344 4.527 0.002 0.000 0.298 622 F C 1.779 177.599 175.800 0.033 0.000 1.105 622 F CA 2.208 60.234 58.000 0.043 0.000 1.239 622 F CB -0.200 38.862 39.000 0.103 0.000 0.991 622 F HN 0.254 nan 8.300 nan 0.000 0.474 623 D N -0.384 120.202 120.400 0.312 0.000 2.219 623 D HA -0.134 4.507 4.640 0.002 0.000 0.205 623 D C 2.390 178.723 176.300 0.054 0.000 0.970 623 D CA 1.436 55.557 54.000 0.202 0.000 0.851 623 D CB -0.600 40.302 40.800 0.171 0.000 0.943 623 D HN 0.405 nan 8.370 nan 0.000 0.488 624 S N -0.600 115.117 115.700 0.028 0.000 2.595 624 S HA -0.063 4.408 4.470 0.002 0.000 0.235 624 S C 1.763 176.339 174.600 -0.039 0.000 0.974 624 S CA 0.736 58.935 58.200 -0.003 0.000 0.942 624 S CB -0.157 63.047 63.200 0.006 0.000 0.766 624 S HN 0.019 nan 8.310 nan 0.000 0.536 625 T N 1.011 115.514 114.554 -0.086 0.000 2.942 625 T HA 0.209 4.561 4.350 0.002 0.000 0.265 625 T C 0.758 175.410 174.700 -0.080 0.000 1.062 625 T CA 1.048 63.071 62.100 -0.129 0.000 1.139 625 T CB -0.073 68.622 68.868 -0.287 0.000 0.883 625 T HN 0.518 nan 8.240 nan 0.000 0.468 626 S N -1.464 114.207 115.700 -0.048 0.000 2.625 626 S HA 0.380 4.851 4.470 0.002 0.000 0.271 626 S C 0.360 174.949 174.600 -0.017 0.000 1.161 626 S CA -0.854 57.346 58.200 0.000 0.000 0.820 626 S CB 1.091 64.325 63.200 0.056 0.000 1.137 626 S HN 0.212 nan 8.310 nan 0.000 0.470 627 R N 0.318 120.783 120.500 -0.059 0.000 2.148 627 R HA 0.073 4.414 4.340 0.002 0.000 0.223 627 R C 0.709 176.719 176.300 -0.483 0.000 1.088 627 R CA 1.461 57.382 56.100 -0.299 0.000 0.985 627 R CB -0.293 29.743 30.300 -0.441 0.000 0.880 627 R HN 0.556 nan 8.270 nan 0.000 0.451 628 F N 0.634 120.606 119.950 0.037 0.000 2.704 628 F HA 0.361 4.889 4.527 0.002 0.000 0.304 628 F C 0.934 176.790 175.800 0.093 0.000 1.094 628 F CA -0.637 57.396 58.000 0.055 0.000 1.275 628 F CB 0.387 39.414 39.000 0.046 0.000 1.073 628 F HN -0.114 nan 8.300 nan 0.000 0.586 629 A N 1.913 124.871 122.820 0.230 0.000 2.489 629 A HA 0.322 4.643 4.320 0.002 0.000 0.289 629 A C 0.476 178.246 177.584 0.310 0.000 1.216 629 A CA 0.041 52.254 52.037 0.292 0.000 0.883 629 A CB -0.542 18.553 19.000 0.157 0.000 1.110 629 A HN 0.386 nan 8.150 nan 0.000 0.523 630 R N 3.533 124.206 120.500 0.289 0.000 2.443 630 R HA 0.370 4.712 4.340 0.002 0.000 0.287 630 R C -0.884 175.508 176.300 0.152 0.000 1.425 630 R CA -0.703 55.519 56.100 0.203 0.000 1.300 630 R CB 0.319 30.703 30.300 0.139 0.000 1.129 630 R HN 0.626 nan 8.270 nan 0.000 0.577 631 L N 3.534 124.813 121.223 0.094 0.000 2.660 631 L HA -0.044 4.297 4.340 0.002 0.000 0.272 631 L C 0.253 177.171 176.870 0.080 0.000 1.194 631 L CA 1.185 55.949 54.840 -0.127 0.000 0.945 631 L CB 0.480 42.330 42.059 -0.349 0.000 1.212 631 L HN 0.734 nan 8.230 nan 0.000 0.490 632 Q N 3.863 123.691 119.800 0.046 0.000 3.007 632 Q HA 0.186 4.527 4.340 0.002 0.000 0.263 632 Q C 0.099 176.127 176.000 0.046 0.000 1.155 632 Q CA 0.053 55.888 55.803 0.054 0.000 0.415 632 Q CB 0.131 28.875 28.738 0.010 0.000 5.520 632 Q HN 0.721 nan 8.270 nan 0.000 0.331 633 K N -0.170 120.192 120.400 -0.063 0.000 2.202 633 K HA 0.320 4.641 4.320 0.002 0.000 0.238 633 K C -0.893 175.673 176.600 -0.058 0.000 1.070 633 K CA -0.332 55.860 56.287 -0.157 0.000 0.859 633 K CB 0.263 32.683 32.500 -0.133 0.000 1.140 633 K HN 0.194 nan 8.250 nan 0.000 0.515 634 L N 0.967 122.136 121.223 -0.091 0.000 2.491 634 L HA 0.224 4.565 4.340 0.002 0.000 0.267 634 L C -1.832 175.030 176.870 -0.013 0.000 0.971 634 L CA -0.341 54.459 54.840 -0.067 0.000 0.857 634 L CB 1.426 43.474 42.059 -0.019 0.000 1.226 634 L HN 0.830 nan 8.230 nan 0.000 0.408 635 H N 2.274 121.316 119.070 -0.046 0.000 2.597 635 H HA 0.667 5.224 4.556 0.001 0.000 0.303 635 H C -0.420 174.977 175.328 0.115 0.000 1.057 635 H CA 0.042 56.110 56.048 0.034 0.000 1.261 635 H CB 0.878 30.673 29.762 0.056 0.000 1.397 635 H HN 0.679 nan 8.280 nan 0.000 0.461 636 T N 1.505 115.891 114.554 -0.280 0.000 2.929 636 T HA 0.576 4.927 4.350 0.002 0.000 0.284 636 T C -0.275 174.268 174.700 -0.262 0.000 1.014 636 T CA -1.054 60.938 62.100 -0.180 0.000 1.051 636 T CB 1.589 70.379 68.868 -0.129 0.000 1.028 636 T HN 0.460 nan 8.240 nan 0.000 0.485 637 S N 1.191 116.784 115.700 -0.178 0.000 2.649 637 S HA 0.523 4.994 4.470 0.002 0.000 0.274 637 S C -1.002 173.561 174.600 -0.061 0.000 1.176 637 S CA -0.833 57.269 58.200 -0.163 0.000 0.988 637 S CB 0.436 63.474 63.200 -0.271 0.000 1.071 637 S HN 0.734 nan 8.310 nan 0.000 0.478 638 I N 3.616 124.164 120.570 -0.036 0.000 2.385 638 I HA 0.615 4.786 4.170 0.002 0.000 0.294 638 I C 0.248 176.386 176.117 0.035 0.000 0.988 638 I CA -0.437 60.864 61.300 0.002 0.000 1.265 638 I CB 1.632 39.616 38.000 -0.026 0.000 1.388 638 I HN 0.766 nan 8.210 nan 0.000 0.480 639 A N 5.276 128.145 122.820 0.082 0.000 2.815 639 A HA 0.655 4.976 4.320 0.002 0.000 0.318 639 A C 0.384 177.998 177.584 0.050 0.000 1.186 639 A CA 0.117 52.204 52.037 0.083 0.000 0.754 639 A CB 0.298 19.406 19.000 0.181 0.000 1.151 639 A HN 1.056 nan 8.150 nan 0.000 0.452 640 G N 2.762 111.573 108.800 0.019 0.000 2.591 640 G HA2 -0.379 3.582 3.960 0.002 0.000 0.298 640 G HA3 -0.379 3.582 3.960 0.002 0.000 0.298 640 G C 1.048 175.941 174.900 -0.012 0.000 1.195 640 G CA 0.807 45.910 45.100 0.005 0.000 0.989 640 G HN 1.602 nan 8.290 nan 0.000 0.551 641 R N 1.313 121.802 120.500 -0.019 0.000 2.320 641 R HA 0.206 4.547 4.340 0.002 0.000 0.211 641 R C 0.166 176.422 176.300 -0.073 0.000 0.931 641 R CA 0.498 56.573 56.100 -0.042 0.000 1.071 641 R CB -0.243 30.035 30.300 -0.036 0.000 1.025 641 R HN 0.359 nan 8.270 nan 0.000 0.495 642 N N 1.138 119.798 118.700 -0.067 0.000 2.509 642 N HA 0.286 5.027 4.740 0.002 0.000 0.287 642 N C -1.492 173.905 175.510 -0.188 0.000 1.121 642 N CA -0.528 52.431 53.050 -0.152 0.000 0.977 642 N CB 1.590 40.022 38.487 -0.091 0.000 1.167 642 N HN 0.082 nan 8.380 nan 0.000 0.476 643 L N 2.512 123.526 121.223 -0.348 0.000 2.441 643 L HA 0.430 4.772 4.340 0.002 0.000 0.270 643 L C -1.873 174.733 176.870 -0.440 0.000 0.973 643 L CA -0.625 54.051 54.840 -0.273 0.000 0.842 643 L CB 0.668 42.609 42.059 -0.197 0.000 1.239 643 L HN 0.453 nan 8.230 nan 0.000 0.406 644 Y N 5.800 125.963 120.300 -0.228 0.000 2.353 644 Y HA 0.577 5.129 4.550 0.003 0.000 0.340 644 Y C 0.039 175.847 175.900 -0.155 0.000 0.972 644 Y CA -0.492 57.443 58.100 -0.274 0.000 1.157 644 Y CB 1.101 39.123 38.460 -0.729 0.000 1.157 644 Y HN 0.382 nan 8.280 nan 0.000 0.495 645 I N 4.459 125.114 120.570 0.142 0.000 2.355 645 I HA 0.397 4.569 4.170 0.002 0.000 0.288 645 I C -0.091 176.230 176.117 0.341 0.000 0.999 645 I CA -0.790 60.602 61.300 0.154 0.000 1.163 645 I CB 1.423 39.478 38.000 0.091 0.000 1.316 645 I HN 0.463 nan 8.210 nan 0.000 0.454 646 R N 6.082 126.776 120.500 0.323 0.000 2.198 646 R HA 0.448 4.789 4.340 0.002 0.000 0.339 646 R C -1.402 174.987 176.300 0.148 0.000 1.020 646 R CA -0.481 55.825 56.100 0.345 0.000 0.864 646 R CB 0.593 31.080 30.300 0.312 0.000 1.105 646 R HN 0.336 nan 8.270 nan 0.000 0.463 647 F N 2.491 122.522 119.950 0.135 0.000 2.408 647 F HA 0.268 4.796 4.527 0.002 0.000 0.344 647 F C 0.429 176.228 175.800 -0.001 0.000 1.112 647 F CA -0.208 57.813 58.000 0.036 0.000 1.096 647 F CB 1.709 40.745 39.000 0.061 0.000 1.129 647 F HN 0.405 nan 8.300 nan 0.000 0.486 648 Q N 2.475 122.315 119.800 0.066 0.000 2.321 648 Q HA 0.629 4.970 4.340 0.002 0.000 0.270 648 Q C -1.197 174.799 176.000 -0.007 0.000 1.032 648 Q CA -0.400 55.431 55.803 0.045 0.000 0.784 648 Q CB 1.940 30.692 28.738 0.023 0.000 1.264 648 Q HN 0.691 nan 8.270 nan 0.000 0.448 649 S N 2.545 118.282 115.700 0.062 0.000 2.570 649 S HA 0.633 5.104 4.470 0.002 0.000 0.270 649 S C -1.091 173.588 174.600 0.132 0.000 1.149 649 S CA -0.705 57.553 58.200 0.097 0.000 0.837 649 S CB 1.427 64.747 63.200 0.200 0.000 1.124 649 S HN 0.743 nan 8.310 nan 0.000 0.465 650 R N 0.548 121.130 120.500 0.136 0.000 2.571 650 R HA 0.581 4.922 4.340 0.002 0.000 0.259 650 R C 0.060 176.453 176.300 0.155 0.000 1.226 650 R CA 0.603 56.776 56.100 0.122 0.000 1.157 650 R CB 0.702 31.071 30.300 0.116 0.000 1.220 650 R HN 0.785 nan 8.270 nan 0.000 0.605 651 S N -1.234 114.536 115.700 0.115 0.000 2.586 651 S HA 0.231 4.702 4.470 0.002 0.000 0.218 651 S C 0.460 174.997 174.600 -0.105 0.000 0.761 651 S CA -0.282 57.970 58.200 0.086 0.000 0.999 651 S CB -0.129 63.105 63.200 0.058 0.000 1.634 651 S HN 1.097 nan 8.310 nan 0.000 0.482 652 G N 2.952 111.706 108.800 -0.077 0.000 2.611 652 G HA2 -0.317 3.644 3.960 0.002 0.000 0.301 652 G HA3 -0.317 3.644 3.960 0.002 0.000 0.301 652 G C -0.036 174.737 174.900 -0.213 0.000 1.233 652 G CA 0.787 45.717 45.100 -0.283 0.000 0.993 652 G HN 0.562 nan 8.290 nan 0.000 0.553 653 D N 2.102 122.333 120.400 -0.281 0.000 2.395 653 D HA 0.450 5.092 4.640 0.002 0.000 0.226 653 D C 0.968 177.170 176.300 -0.163 0.000 1.146 653 D CA 0.763 54.660 54.000 -0.172 0.000 0.830 653 D CB 0.274 40.988 40.800 -0.142 0.000 0.958 653 D HN 0.730 nan 8.370 nan 0.000 0.501 654 A N 0.848 123.558 122.820 -0.184 0.000 2.303 654 A HA 0.312 4.633 4.320 0.002 0.000 0.317 654 A C 1.148 178.683 177.584 -0.082 0.000 1.149 654 A CA -0.536 51.422 52.037 -0.133 0.000 0.822 654 A CB 1.509 20.424 19.000 -0.142 0.000 1.131 654 A HN 0.048 nan 8.150 nan 0.000 0.493 655 M N 1.685 121.247 119.600 -0.063 0.000 2.279 655 M HA -0.008 4.473 4.480 0.002 0.000 0.264 655 M C 1.391 177.688 176.300 -0.005 0.000 1.062 655 M CA 2.221 57.499 55.300 -0.036 0.000 1.099 655 M CB -0.605 31.973 32.600 -0.037 0.000 1.394 655 M HN 1.643 nan 8.290 nan 0.000 0.426 656 G N 0.528 109.324 108.800 -0.007 0.000 2.162 656 G HA2 -0.354 3.607 3.960 0.002 0.000 0.260 656 G HA3 -0.354 3.607 3.960 0.002 0.000 0.260 656 G C 0.651 175.577 174.900 0.044 0.000 0.976 656 G CA 0.887 46.001 45.100 0.023 0.000 0.655 656 G HN 0.495 nan 8.290 nan 0.000 0.533 657 M N 0.705 120.325 119.600 0.034 0.000 2.108 657 M HA 0.011 4.492 4.480 0.002 0.000 0.261 657 M C 2.109 178.430 176.300 0.035 0.000 1.066 657 M CA 2.557 57.883 55.300 0.043 0.000 1.107 657 M CB -0.452 32.170 32.600 0.036 0.000 1.356 657 M HN 0.321 nan 8.290 nan 0.000 0.406 658 N N -0.398 118.313 118.700 0.019 0.000 2.109 658 N HA -0.145 4.597 4.740 0.002 0.000 0.188 658 N C 1.822 177.331 175.510 -0.002 0.000 1.034 658 N CA 1.765 54.818 53.050 0.006 0.000 0.846 658 N CB -0.434 38.053 38.487 0.000 0.000 1.010 658 N HN 0.509 nan 8.380 nan 0.000 0.425 659 M N 0.761 120.366 119.600 0.008 0.000 2.082 659 M HA -0.184 4.297 4.480 0.002 0.000 0.258 659 M C 1.534 177.817 176.300 -0.028 0.000 1.069 659 M CA 1.524 56.824 55.300 0.001 0.000 1.102 659 M CB -0.030 32.597 32.600 0.046 0.000 1.336 659 M HN -0.005 nan 8.290 nan 0.000 0.404 660 I N 0.236 120.838 120.570 0.053 0.000 2.226 660 I HA -0.222 3.949 4.170 0.002 0.000 0.245 660 I C 2.429 178.555 176.117 0.014 0.000 1.100 660 I CA 1.302 62.681 61.300 0.132 0.000 1.374 660 I CB -1.732 36.396 38.000 0.213 0.000 1.057 660 I HN 0.347 nan 8.210 nan 0.000 0.413 661 S N 0.728 116.422 115.700 -0.009 0.000 2.368 661 S HA -0.173 4.298 4.470 0.002 0.000 0.225 661 S C 1.969 176.500 174.600 -0.114 0.000 1.030 661 S CA 1.182 59.355 58.200 -0.044 0.000 0.999 661 S CB -0.173 63.016 63.200 -0.018 0.000 0.844 661 S HN 0.426 nan 8.310 nan 0.000 0.459 662 K N 0.606 120.928 120.400 -0.129 0.000 2.063 662 K HA -0.082 4.239 4.320 0.002 0.000 0.208 662 K C 2.384 178.808 176.600 -0.293 0.000 1.048 662 K CA 1.235 57.423 56.287 -0.165 0.000 0.928 662 K CB -0.557 31.859 32.500 -0.140 0.000 0.713 662 K HN 0.442 nan 8.250 nan 0.000 0.442 663 G N 0.749 109.246 108.800 -0.504 0.000 2.404 663 G HA2 -0.276 3.685 3.960 0.002 0.000 0.215 663 G HA3 -0.276 3.685 3.960 0.002 0.000 0.215 663 G C 1.611 176.087 174.900 -0.707 0.000 1.174 663 G CA 1.553 46.002 45.100 -1.085 0.000 0.780 663 G HN 0.454 nan 8.290 nan 0.000 0.537 664 T N -1.130 113.185 114.554 -0.399 0.000 2.821 664 T HA -0.028 4.323 4.350 0.002 0.000 0.267 664 T C 2.005 176.498 174.700 -0.346 0.000 1.046 664 T CA 1.779 63.527 62.100 -0.586 0.000 1.139 664 T CB -0.186 68.219 68.868 -0.772 0.000 0.871 664 T HN 0.423 nan 8.240 nan 0.000 0.454 665 E N 1.047 121.116 120.200 -0.218 0.000 2.051 665 E HA -0.155 4.196 4.350 0.002 0.000 0.192 665 E C 2.293 178.851 176.600 -0.071 0.000 0.991 665 E CA 1.231 57.563 56.400 -0.114 0.000 0.799 665 E CB -0.135 29.512 29.700 -0.088 0.000 0.748 665 E HN 0.640 nan 8.360 nan 0.000 0.449 666 K N 0.067 120.406 120.400 -0.100 0.000 2.097 666 K HA -0.146 4.175 4.320 0.002 0.000 0.206 666 K C 1.942 178.559 176.600 0.029 0.000 1.049 666 K CA 1.198 57.458 56.287 -0.044 0.000 0.933 666 K CB -0.107 32.344 32.500 -0.082 0.000 0.717 666 K HN 0.120 nan 8.250 nan 0.000 0.442 667 A N 1.247 124.094 122.820 0.045 0.000 1.930 667 A HA -0.063 4.258 4.320 0.002 0.000 0.217 667 A C 2.062 179.774 177.584 0.215 0.000 1.175 667 A CA 1.027 53.183 52.037 0.199 0.000 0.627 667 A CB -0.497 18.739 19.000 0.393 0.000 0.815 667 A HN 0.324 nan 8.150 nan 0.000 0.443 668 L N -0.112 121.190 121.223 0.132 0.000 2.191 668 L HA -0.147 4.194 4.340 0.002 0.000 0.212 668 L C 2.702 179.672 176.870 0.166 0.000 1.103 668 L CA 1.239 56.171 54.840 0.154 0.000 0.769 668 L CB -0.394 41.712 42.059 0.078 0.000 0.908 668 L HN 0.358 nan 8.230 nan 0.000 0.438 669 S N -0.107 115.678 115.700 0.141 0.000 2.345 669 S HA -0.178 4.293 4.470 0.002 0.000 0.219 669 S C 1.921 176.632 174.600 0.185 0.000 1.031 669 S CA 1.148 59.440 58.200 0.154 0.000 0.984 669 S CB -0.154 63.098 63.200 0.086 0.000 0.874 669 S HN 0.201 nan 8.310 nan 0.000 0.451 670 K N 1.555 122.065 120.400 0.183 0.000 2.103 670 K HA -0.023 4.298 4.320 0.002 0.000 0.207 670 K C 1.903 178.693 176.600 0.316 0.000 1.048 670 K CA 0.866 57.296 56.287 0.240 0.000 0.930 670 K CB -0.700 31.940 32.500 0.232 0.000 0.716 670 K HN 0.237 nan 8.250 nan 0.000 0.444 671 L N 0.248 121.630 121.223 0.266 0.000 2.083 671 L HA -0.132 4.209 4.340 0.002 0.000 0.209 671 L C 2.144 179.183 176.870 0.281 0.000 1.083 671 L CA 2.036 57.010 54.840 0.223 0.000 0.752 671 L CB -0.685 41.501 42.059 0.212 0.000 0.899 671 L HN 0.479 nan 8.230 nan 0.000 0.433 672 H N -0.879 118.278 119.070 0.144 0.000 2.387 672 H HA -0.156 4.401 4.556 0.002 0.000 0.299 672 H C 1.999 177.366 175.328 0.064 0.000 1.090 672 H CA 1.427 57.537 56.048 0.104 0.000 1.332 672 H CB 0.305 30.106 29.762 0.065 0.000 1.386 672 H HN 0.487 nan 8.280 nan 0.000 0.516 673 E N -0.306 120.005 120.200 0.186 0.000 2.160 673 E HA -0.222 4.129 4.350 0.002 0.000 0.195 673 E C 1.402 177.909 176.600 -0.155 0.000 0.991 673 E CA 1.326 57.715 56.400 -0.019 0.000 0.810 673 E CB 0.021 29.704 29.700 -0.029 0.000 0.742 673 E HN 0.642 nan 8.360 nan 0.000 0.466 674 Y N -1.367 118.810 120.300 -0.206 0.000 2.397 674 Y HA 0.051 4.602 4.550 0.002 0.000 0.292 674 Y C 0.539 175.911 175.900 -0.880 0.000 1.115 674 Y CA 0.445 58.200 58.100 -0.576 0.000 1.208 674 Y CB 0.503 38.436 38.460 -0.880 0.000 1.046 674 Y HN -0.095 nan 8.280 nan 0.000 0.552 675 F N 0.970 120.910 119.950 -0.016 0.000 2.531 675 F HA 0.355 4.884 4.527 0.002 0.000 0.333 675 F C -1.818 174.024 175.800 0.070 0.000 1.292 675 F CA -2.685 55.291 58.000 -0.040 0.000 1.184 675 F CB 0.853 39.780 39.000 -0.122 0.000 1.426 675 F HN -0.161 nan 8.300 nan 0.000 0.559 676 P HA -0.225 nan 4.420 nan 0.000 0.218 676 P C 0.825 178.285 177.300 0.266 0.000 1.146 676 P CA 1.542 64.824 63.100 0.303 0.000 0.813 676 P CB 0.392 32.136 31.700 0.074 0.000 0.778 677 E N -0.999 119.286 120.200 0.141 0.000 2.494 677 E HA 0.058 4.409 4.350 0.002 0.000 0.193 677 E C 0.958 177.560 176.600 0.002 0.000 1.074 677 E CA -0.246 56.200 56.400 0.076 0.000 0.867 677 E CB -0.199 29.538 29.700 0.063 0.000 0.924 677 E HN 0.314 nan 8.360 nan 0.000 0.502 678 M N 1.692 121.246 119.600 -0.076 0.000 2.180 678 M HA 0.071 4.552 4.480 0.002 0.000 0.358 678 M C -0.434 175.679 176.300 -0.311 0.000 1.233 678 M CA -0.177 55.008 55.300 -0.191 0.000 1.114 678 M CB 0.978 33.464 32.600 -0.191 0.000 1.594 678 M HN -0.195 nan 8.290 nan 0.000 0.467 679 Q N 5.716 125.404 119.800 -0.186 0.000 2.303 679 Q HA 0.396 4.737 4.340 0.002 0.000 0.257 679 Q C -1.463 174.454 176.000 -0.137 0.000 0.941 679 Q CA -0.464 55.251 55.803 -0.147 0.000 0.931 679 Q CB 0.964 29.653 28.738 -0.082 0.000 1.215 679 Q HN 0.855 nan 8.270 nan 0.000 0.437 680 I N 6.079 126.579 120.570 -0.115 0.000 2.260 680 I HA -0.028 4.143 4.170 0.002 0.000 0.297 680 I C 0.744 176.833 176.117 -0.045 0.000 1.143 680 I CA -0.274 60.983 61.300 -0.072 0.000 1.271 680 I CB 0.618 38.599 38.000 -0.033 0.000 1.461 680 I HN 0.777 nan 8.210 nan 0.000 0.530 681 L N 6.313 127.501 121.223 -0.057 0.000 2.056 681 L HA 0.130 4.471 4.340 0.002 0.000 0.207 681 L C 0.868 177.729 176.870 -0.014 0.000 1.078 681 L CA 1.262 56.079 54.840 -0.038 0.000 0.749 681 L CB -0.047 41.979 42.059 -0.056 0.000 0.901 681 L HN 0.711 nan 8.230 nan 0.000 0.433 682 A N -2.776 120.038 122.820 -0.009 0.000 2.530 682 A HA 0.434 4.755 4.320 0.002 0.000 0.297 682 A C 0.657 178.258 177.584 0.028 0.000 1.059 682 A CA -0.058 51.988 52.037 0.015 0.000 0.782 682 A CB 0.098 19.117 19.000 0.031 0.000 1.301 682 A HN 0.104 nan 8.150 nan 0.000 0.394 683 V N -0.123 119.807 119.914 0.026 0.000 2.660 683 V HA -0.003 4.118 4.120 0.002 0.000 0.257 683 V C 1.055 177.190 176.094 0.068 0.000 1.088 683 V CA 2.148 64.465 62.300 0.029 0.000 1.106 683 V CB -0.641 31.186 31.823 0.007 0.000 0.686 683 V HN 1.341 nan 8.190 nan 0.000 0.481 684 S N 0.597 116.344 115.700 0.078 0.000 2.733 684 S HA 0.689 5.160 4.470 0.002 0.000 0.307 684 S C 0.490 175.170 174.600 0.134 0.000 1.127 684 S CA 0.066 58.335 58.200 0.115 0.000 1.097 684 S CB 0.939 64.195 63.200 0.093 0.000 1.003 684 S HN 0.610 nan 8.310 nan 0.000 0.477 685 G N 3.122 112.042 108.800 0.199 0.000 3.820 685 G HA2 0.229 4.190 3.960 0.002 0.000 0.293 685 G HA3 0.229 4.190 3.960 0.002 0.000 0.293 685 G C 0.370 175.456 174.900 0.310 0.000 1.152 685 G CA -0.666 44.587 45.100 0.256 0.000 0.921 685 G HN 0.810 nan 8.290 nan 0.000 0.544 686 N N -1.460 117.376 118.700 0.227 0.000 2.753 686 N HA -0.242 4.499 4.740 0.002 0.000 0.251 686 N C 0.269 175.927 175.510 0.246 0.000 1.097 686 N CA 0.817 53.981 53.050 0.189 0.000 0.786 686 N CB -1.580 36.989 38.487 0.136 0.000 1.137 686 N HN 0.536 nan 8.380 nan 0.000 0.566 687 Y N -0.583 119.807 120.300 0.150 0.000 2.524 687 Y HA 0.283 4.833 4.550 0.001 0.000 0.266 687 Y C 1.541 177.525 175.900 0.140 0.000 1.180 687 Y CA -0.313 57.869 58.100 0.136 0.000 1.244 687 Y CB -0.017 38.579 38.460 0.228 0.000 1.125 687 Y HN 0.346 nan 8.280 nan 0.000 0.524 688 C N -0.881 118.503 119.300 0.140 0.000 2.473 688 C HA 0.000 4.461 4.460 0.002 0.000 0.279 688 C C 1.173 176.156 174.990 -0.011 0.000 1.250 688 C CA 0.918 59.985 59.018 0.081 0.000 1.713 688 C CB -1.075 26.730 27.740 0.109 0.000 2.066 688 C HN 0.328 nan 8.230 nan 0.000 0.474 689 T N 0.584 115.135 114.554 -0.006 0.000 2.895 689 T HA 0.423 4.774 4.350 0.002 0.000 0.283 689 T C -1.096 173.632 174.700 0.047 0.000 1.014 689 T CA 0.047 62.169 62.100 0.037 0.000 1.037 689 T CB 1.564 70.447 68.868 0.024 0.000 1.006 689 T HN 0.290 nan 8.240 nan 0.000 0.468 690 D N 1.103 121.539 120.400 0.060 0.000 2.217 690 D HA 0.346 4.987 4.640 0.002 0.000 0.243 690 D C -0.011 176.316 176.300 0.046 0.000 1.054 690 D CA -0.553 53.479 54.000 0.055 0.000 0.838 690 D CB 0.670 41.506 40.800 0.061 0.000 1.162 690 D HN 0.470 nan 8.370 nan 0.000 0.472 691 K N 0.629 121.053 120.400 0.040 0.000 2.971 691 K HA -0.259 4.062 4.320 0.002 0.000 0.265 691 K C -0.639 175.974 176.600 0.021 0.000 1.052 691 K CA 0.942 57.247 56.287 0.031 0.000 0.780 691 K CB -0.827 31.693 32.500 0.033 0.000 1.214 691 K HN 0.297 nan 8.250 nan 0.000 0.478 692 K N -0.019 120.394 120.400 0.022 0.000 2.464 692 K HA 0.337 4.658 4.320 0.002 0.000 0.253 692 K C -2.694 173.911 176.600 0.007 0.000 0.933 692 K CA -2.078 54.217 56.287 0.014 0.000 0.801 692 K CB 1.543 34.057 32.500 0.023 0.000 1.271 692 K HN -0.233 nan 8.250 nan 0.000 0.430 693 P HA 0.192 nan 4.420 nan 0.000 0.267 693 P C -1.347 175.950 177.300 -0.006 0.000 1.205 693 P CA -0.301 62.788 63.100 -0.017 0.000 0.765 693 P CB 0.929 32.605 31.700 -0.039 0.000 0.828 694 A N 2.522 125.345 122.820 0.004 0.000 2.480 694 A HA 0.543 4.864 4.320 0.002 0.000 0.289 694 A C 0.931 178.541 177.584 0.042 0.000 1.044 694 A CA -0.124 51.921 52.037 0.014 0.000 0.761 694 A CB 1.157 20.163 19.000 0.009 0.000 1.289 694 A HN 0.408 nan 8.150 nan 0.000 0.401 695 A N 2.095 124.943 122.820 0.046 0.000 2.024 695 A HA -0.106 4.215 4.320 0.002 0.000 0.220 695 A C 1.748 179.404 177.584 0.120 0.000 1.164 695 A CA 1.899 54.000 52.037 0.107 0.000 0.643 695 A CB -0.516 18.536 19.000 0.087 0.000 0.806 695 A HN 1.286 nan 8.150 nan 0.000 0.451 696 I N -0.552 120.032 120.570 0.025 0.000 2.394 696 I HA -0.222 3.949 4.170 0.002 0.000 0.251 696 I C 1.841 177.930 176.117 -0.046 0.000 1.136 696 I CA 1.355 62.618 61.300 -0.061 0.000 1.425 696 I CB -0.180 37.696 38.000 -0.207 0.000 1.079 696 I HN 0.269 nan 8.210 nan 0.000 0.425 697 N N 0.686 119.392 118.700 0.010 0.000 2.142 697 N HA -0.251 4.490 4.740 0.002 0.000 0.186 697 N C 1.518 177.091 175.510 0.105 0.000 1.023 697 N CA 1.519 54.589 53.050 0.033 0.000 0.852 697 N CB -0.619 37.903 38.487 0.059 0.000 0.998 697 N HN 0.626 nan 8.380 nan 0.000 0.424 698 W N 1.579 122.854 121.300 -0.041 0.000 2.358 698 W HA -0.056 4.604 4.660 -0.000 0.000 0.303 698 W C 1.452 177.950 176.519 -0.033 0.000 1.208 698 W CA 0.818 58.151 57.345 -0.021 0.000 1.274 698 W CB -0.096 29.367 29.460 0.005 0.000 1.138 698 W HN -0.016 nan 8.180 nan 0.000 0.515 699 I N 0.105 120.677 120.570 0.003 0.000 2.494 699 I HA -0.159 4.012 4.170 0.002 0.000 0.250 699 I C 2.053 178.064 176.117 -0.178 0.000 1.112 699 I CA 1.150 62.362 61.300 -0.147 0.000 1.438 699 I CB -0.411 37.573 38.000 -0.027 0.000 1.111 699 I HN -0.184 nan 8.210 nan 0.000 0.431 700 E N 0.672 120.780 120.200 -0.153 0.000 2.340 700 E HA 0.194 4.546 4.350 0.002 0.000 0.194 700 E C 0.554 177.067 176.600 -0.144 0.000 0.996 700 E CA 0.567 56.858 56.400 -0.183 0.000 0.869 700 E CB 0.368 29.917 29.700 -0.251 0.000 0.835 700 E HN 0.384 nan 8.360 nan 0.000 0.493 701 G N 0.433 109.163 108.800 -0.115 0.000 2.712 701 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 701 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 701 G C -0.782 174.089 174.900 -0.048 0.000 1.321 701 G CA -0.161 44.890 45.100 -0.083 0.000 0.813 701 G HN 0.200 nan 8.290 nan 0.000 0.599 702 R N 0.834 121.324 120.500 -0.016 0.000 2.560 702 R HA 0.562 4.904 4.340 0.002 0.000 0.267 702 R C 0.816 177.128 176.300 0.021 0.000 1.150 702 R CA 0.778 56.880 56.100 0.004 0.000 0.997 702 R CB 1.034 31.342 30.300 0.014 0.000 1.250 702 R HN 2.847 nan 8.270 nan 0.000 0.433 703 G N 3.658 112.473 108.800 0.025 0.000 2.554 703 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 703 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 703 G C -1.086 173.824 174.900 0.017 0.000 1.172 703 G CA -0.176 44.941 45.100 0.030 0.000 0.950 703 G HN 0.474 nan 8.290 nan 0.000 0.557 704 K N 0.787 121.198 120.400 0.018 0.000 2.274 704 K HA 0.639 4.960 4.320 0.002 0.000 0.262 704 K C -0.689 175.910 176.600 -0.001 0.000 0.961 704 K CA -0.268 56.023 56.287 0.005 0.000 0.833 704 K CB 1.793 34.296 32.500 0.004 0.000 1.102 704 K HN 0.443 nan 8.250 nan 0.000 0.436 705 S N 1.664 117.353 115.700 -0.018 0.000 2.462 705 S HA 0.504 4.976 4.470 0.002 0.000 0.294 705 S C -0.814 173.768 174.600 -0.030 0.000 1.144 705 S CA -0.878 57.301 58.200 -0.035 0.000 1.088 705 S CB 1.358 64.520 63.200 -0.063 0.000 1.009 705 S HN 0.452 nan 8.310 nan 0.000 0.484 706 V N 2.219 122.117 119.914 -0.027 0.000 2.932 706 V HA 0.807 4.928 4.120 0.002 0.000 0.307 706 V C -1.033 175.049 176.094 -0.020 0.000 1.147 706 V CA -0.746 61.541 62.300 -0.021 0.000 0.951 706 V CB 1.719 33.533 31.823 -0.015 0.000 1.031 706 V HN 0.629 nan 8.190 nan 0.000 0.426 707 V N 2.920 122.825 119.914 -0.016 0.000 2.850 707 V HA 0.846 4.967 4.120 0.002 0.000 0.315 707 V C 0.160 176.252 176.094 -0.003 0.000 1.064 707 V CA -0.430 61.865 62.300 -0.008 0.000 0.979 707 V CB 1.427 33.249 31.823 -0.001 0.000 1.039 707 V HN 1.251 nan 8.190 nan 0.000 0.452 708 C N 2.103 121.400 119.300 -0.005 0.000 3.086 708 C HA 0.837 5.298 4.460 0.002 0.000 0.311 708 C C -1.064 173.904 174.990 -0.036 0.000 1.260 708 C CA -0.121 58.889 59.018 -0.014 0.000 1.426 708 C CB 1.370 29.098 27.740 -0.020 0.000 1.826 708 C HN 1.209 nan 8.230 nan 0.000 0.474 709 E N 2.742 122.915 120.200 -0.044 0.000 2.423 709 E HA 0.804 5.156 4.350 0.002 0.000 0.280 709 E C -1.336 175.214 176.600 -0.083 0.000 1.030 709 E CA -0.742 55.588 56.400 -0.117 0.000 0.812 709 E CB 1.729 31.418 29.700 -0.018 0.000 1.313 709 E HN 1.316 nan 8.360 nan 0.000 0.456 710 A N 0.431 123.163 122.820 -0.147 0.000 2.586 710 A HA 0.577 4.898 4.320 0.002 0.000 0.291 710 A C -1.786 175.765 177.584 -0.054 0.000 1.062 710 A CA -0.615 51.390 52.037 -0.054 0.000 0.666 710 A CB 1.765 20.738 19.000 -0.044 0.000 1.281 710 A HN 0.444 nan 8.150 nan 0.000 0.421 711 V N 1.456 121.385 119.914 0.026 0.000 2.482 711 V HA 0.422 4.543 4.120 0.002 0.000 0.295 711 V C -1.091 175.025 176.094 0.038 0.000 1.026 711 V CA -0.269 62.069 62.300 0.064 0.000 0.856 711 V CB 1.233 33.131 31.823 0.125 0.000 1.001 711 V HN 0.656 nan 8.190 nan 0.000 0.424 712 I N 7.662 128.247 120.570 0.025 0.000 2.342 712 I HA 0.419 4.590 4.170 0.002 0.000 0.291 712 I C -2.263 173.871 176.117 0.027 0.000 1.010 712 I CA -2.623 58.689 61.300 0.020 0.000 1.308 712 I CB 1.323 39.329 38.000 0.010 0.000 1.400 712 I HN 0.389 nan 8.210 nan 0.000 0.488 713 P HA 0.059 nan 4.420 nan 0.000 0.267 713 P C 0.436 177.748 177.300 0.021 0.000 1.205 713 P CA 0.005 63.119 63.100 0.024 0.000 0.765 713 P CB 0.772 32.484 31.700 0.020 0.000 0.828 714 A N 5.072 127.905 122.820 0.021 0.000 1.940 714 A HA -0.313 4.008 4.320 0.002 0.000 0.221 714 A C 2.106 179.698 177.584 0.015 0.000 1.190 714 A CA 1.975 54.022 52.037 0.017 0.000 0.647 714 A CB -1.113 17.896 19.000 0.016 0.000 0.821 714 A HN 0.567 nan 8.150 nan 0.000 0.457 715 K N -0.488 119.921 120.400 0.014 0.000 2.026 715 K HA -0.115 4.206 4.320 0.002 0.000 0.208 715 K C 1.838 178.447 176.600 0.014 0.000 1.048 715 K CA 1.766 58.062 56.287 0.013 0.000 0.929 715 K CB -0.339 32.168 32.500 0.013 0.000 0.713 715 K HN 0.284 nan 8.250 nan 0.000 0.439 716 V N 1.031 120.954 119.914 0.015 0.000 2.469 716 V HA -0.223 3.898 4.120 0.002 0.000 0.251 716 V C 2.340 178.443 176.094 0.016 0.000 1.064 716 V CA 1.452 63.761 62.300 0.016 0.000 1.066 716 V CB -0.220 31.613 31.823 0.016 0.000 0.667 716 V HN 0.160 nan 8.190 nan 0.000 0.461 717 V N -0.486 119.436 119.914 0.014 0.000 2.358 717 V HA -0.201 3.920 4.120 0.002 0.000 0.246 717 V C 2.554 178.655 176.094 0.011 0.000 1.047 717 V CA 1.952 64.259 62.300 0.011 0.000 1.035 717 V CB -0.700 31.129 31.823 0.009 0.000 0.658 717 V HN 0.421 nan 8.190 nan 0.000 0.452 718 R N -0.437 120.071 120.500 0.013 0.000 2.090 718 R HA -0.098 4.243 4.340 0.002 0.000 0.228 718 R C 2.334 178.646 176.300 0.021 0.000 1.110 718 R CA 1.441 57.550 56.100 0.014 0.000 0.973 718 R CB -0.024 30.284 30.300 0.013 0.000 0.869 718 R HN 0.651 nan 8.270 nan 0.000 0.440 719 E N -0.535 119.677 120.200 0.020 0.000 2.030 719 E HA -0.087 4.264 4.350 0.002 0.000 0.189 719 E C 2.035 178.651 176.600 0.026 0.000 0.974 719 E CA 1.106 57.519 56.400 0.022 0.000 0.807 719 E CB 0.116 29.827 29.700 0.018 0.000 0.771 719 E HN 0.057 nan 8.360 nan 0.000 0.451 720 V N 1.739 121.667 119.914 0.024 0.000 2.273 720 V HA -0.169 3.952 4.120 0.002 0.000 0.242 720 V C 2.309 178.424 176.094 0.035 0.000 1.035 720 V CA 1.302 63.619 62.300 0.027 0.000 1.013 720 V CB -0.464 31.372 31.823 0.023 0.000 0.652 720 V HN 0.213 nan 8.190 nan 0.000 0.452 721 L N -0.048 121.192 121.223 0.029 0.000 2.552 721 L HA 0.054 4.395 4.340 0.002 0.000 0.227 721 L C 0.811 177.700 176.870 0.030 0.000 1.146 721 L CA 0.342 55.199 54.840 0.028 0.000 0.858 721 L CB -0.386 41.679 42.059 0.011 0.000 0.969 721 L HN 0.356 nan 8.230 nan 0.000 0.451 722 K N 0.888 121.312 120.400 0.040 0.000 3.117 722 K HA -0.156 4.166 4.320 0.002 0.000 0.269 722 K C 0.146 176.746 176.600 -0.000 0.000 1.098 722 K CA 1.036 57.356 56.287 0.054 0.000 0.785 722 K CB -2.548 30.047 32.500 0.159 0.000 1.242 722 K HN 0.615 nan 8.250 nan 0.000 0.491 723 T N -4.209 110.337 114.554 -0.013 0.000 2.627 723 T HA 0.454 4.805 4.350 0.002 0.000 0.294 723 T C -0.358 174.333 174.700 -0.014 0.000 1.230 723 T CA -0.666 61.415 62.100 -0.032 0.000 1.084 723 T CB 1.837 70.667 68.868 -0.063 0.000 1.693 723 T HN -0.074 nan 8.240 nan 0.000 0.465 724 T N 0.993 115.536 114.554 -0.018 0.000 2.856 724 T HA 0.493 4.844 4.350 0.002 0.000 0.283 724 T C 1.111 175.808 174.700 -0.005 0.000 1.008 724 T CA -0.503 61.593 62.100 -0.007 0.000 0.997 724 T CB 1.615 70.479 68.868 -0.007 0.000 0.992 724 T HN 0.655 nan 8.240 nan 0.000 0.454 725 T N 1.515 116.071 114.554 0.004 0.000 2.759 725 T HA -0.136 4.215 4.350 0.002 0.000 0.269 725 T C 1.886 176.592 174.700 0.009 0.000 1.042 725 T CA 1.473 63.580 62.100 0.010 0.000 1.140 725 T CB -0.115 68.765 68.868 0.020 0.000 0.864 725 T HN 0.746 nan 8.240 nan 0.000 0.455 726 E N 0.644 120.848 120.200 0.007 0.000 2.077 726 E HA -0.132 4.219 4.350 0.002 0.000 0.193 726 E C 2.331 178.931 176.600 0.000 0.000 0.989 726 E CA 1.081 57.484 56.400 0.006 0.000 0.800 726 E CB -0.184 29.519 29.700 0.004 0.000 0.746 726 E HN 0.490 nan 8.360 nan 0.000 0.452 727 A N 1.027 123.843 122.820 -0.007 0.000 1.897 727 A HA -0.147 4.174 4.320 0.002 0.000 0.215 727 A C 2.213 179.787 177.584 -0.017 0.000 1.181 727 A CA 1.369 53.397 52.037 -0.016 0.000 0.620 727 A CB -0.385 18.600 19.000 -0.026 0.000 0.821 727 A HN 0.260 nan 8.150 nan 0.000 0.443 728 M N -0.154 119.437 119.600 -0.015 0.000 2.082 728 M HA -0.171 4.310 4.480 0.002 0.000 0.258 728 M C 2.263 178.561 176.300 -0.003 0.000 1.071 728 M CA 1.718 57.010 55.300 -0.014 0.000 1.103 728 M CB -1.257 31.338 32.600 -0.008 0.000 1.307 728 M HN 0.430 nan 8.290 nan 0.000 0.409 729 I N -0.272 120.302 120.570 0.007 0.000 2.194 729 I HA -0.286 3.885 4.170 0.002 0.000 0.246 729 I C 2.357 178.481 176.117 0.012 0.000 1.093 729 I CA 1.350 62.660 61.300 0.017 0.000 1.355 729 I CB -0.581 37.433 38.000 0.024 0.000 1.046 729 I HN 0.296 nan 8.210 nan 0.000 0.413 730 E N 0.657 120.860 120.200 0.005 0.000 2.153 730 E HA -0.140 4.211 4.350 0.002 0.000 0.194 730 E C 2.099 178.699 176.600 -0.000 0.000 0.988 730 E CA 0.967 57.369 56.400 0.002 0.000 0.811 730 E CB -0.036 29.663 29.700 -0.002 0.000 0.746 730 E HN 0.269 nan 8.360 nan 0.000 0.466 731 V N 0.376 120.286 119.914 -0.006 0.000 2.446 731 V HA -0.136 3.985 4.120 0.002 0.000 0.244 731 V C 2.084 178.177 176.094 -0.001 0.000 1.039 731 V CA 1.606 63.900 62.300 -0.010 0.000 1.045 731 V CB -0.575 31.234 31.823 -0.024 0.000 0.681 731 V HN 0.302 nan 8.190 nan 0.000 0.459 732 N N 0.443 119.146 118.700 0.006 0.000 2.069 732 N HA -0.166 4.575 4.740 0.002 0.000 0.191 732 N C 1.643 177.172 175.510 0.032 0.000 1.031 732 N CA 1.852 54.914 53.050 0.019 0.000 0.852 732 N CB -0.204 38.297 38.487 0.024 0.000 1.018 732 N HN 0.467 nan 8.380 nan 0.000 0.423 733 I N 0.195 120.782 120.570 0.029 0.000 2.163 733 I HA -0.227 3.944 4.170 0.002 0.000 0.240 733 I C 1.519 177.656 176.117 0.033 0.000 1.081 733 I CA 0.951 62.271 61.300 0.034 0.000 1.353 733 I CB -0.368 37.647 38.000 0.026 0.000 1.054 733 I HN 0.247 nan 8.210 nan 0.000 0.407 734 N N 0.620 119.332 118.700 0.020 0.000 2.459 734 N HA -0.130 4.611 4.740 0.002 0.000 0.181 734 N C 1.611 177.129 175.510 0.013 0.000 1.046 734 N CA 0.816 53.875 53.050 0.015 0.000 0.904 734 N CB 0.128 38.618 38.487 0.006 0.000 0.964 734 N HN 0.468 nan 8.380 nan 0.000 0.444 735 K N 0.972 121.379 120.400 0.012 0.000 2.230 735 K HA 0.101 4.423 4.320 0.002 0.000 0.219 735 K C 1.017 177.627 176.600 0.016 0.000 1.033 735 K CA 0.164 56.452 56.287 0.001 0.000 0.937 735 K CB 0.105 32.598 32.500 -0.012 0.000 1.018 735 K HN -0.138 nan 8.250 nan 0.000 0.463 736 N N 1.186 119.908 118.700 0.036 0.000 2.520 736 N HA -0.063 4.678 4.740 0.002 0.000 0.185 736 N C 1.535 177.153 175.510 0.180 0.000 1.068 736 N CA 0.763 53.859 53.050 0.076 0.000 0.911 736 N CB 0.143 38.681 38.487 0.086 0.000 0.961 736 N HN 0.272 nan 8.380 nan 0.000 0.446 737 L N -1.220 120.093 121.223 0.150 0.000 2.783 737 L HA 0.144 4.485 4.340 0.002 0.000 0.174 737 L C 1.911 178.880 176.870 0.164 0.000 1.235 737 L CA 0.231 55.194 54.840 0.205 0.000 0.862 737 L CB -0.646 41.474 42.059 0.101 0.000 1.249 737 L HN -0.176 nan 8.230 nan 0.000 0.518 738 V N 0.814 120.779 119.914 0.086 0.000 2.407 738 V HA -0.172 3.949 4.120 0.002 0.000 0.248 738 V C 2.568 178.688 176.094 0.043 0.000 1.055 738 V CA 2.107 64.442 62.300 0.059 0.000 1.049 738 V CB -1.326 30.517 31.823 0.033 0.000 0.662 738 V HN 0.613 nan 8.190 nan 0.000 0.455 739 G N -0.533 108.283 108.800 0.026 0.000 2.414 739 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 739 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 739 G C 1.856 176.736 174.900 -0.034 0.000 1.188 739 G CA 1.087 46.183 45.100 -0.007 0.000 0.783 739 G HN 0.490 nan 8.290 nan 0.000 0.537 740 S N 1.065 116.732 115.700 -0.055 0.000 2.370 740 S HA -0.092 4.379 4.470 0.002 0.000 0.226 740 S C 2.747 177.269 174.600 -0.130 0.000 1.033 740 S CA 1.358 59.443 58.200 -0.192 0.000 1.011 740 S CB -0.397 62.545 63.200 -0.430 0.000 0.852 740 S HN 0.597 nan 8.310 nan 0.000 0.457 741 A N 1.303 124.153 122.820 0.051 0.000 1.930 741 A HA -0.034 4.287 4.320 0.002 0.000 0.217 741 A C 2.043 179.637 177.584 0.018 0.000 1.175 741 A CA 1.248 53.341 52.037 0.093 0.000 0.627 741 A CB -0.439 18.648 19.000 0.145 0.000 0.815 741 A HN 0.360 nan 8.150 nan 0.000 0.443 742 M N -0.424 119.177 119.600 0.002 0.000 2.229 742 M HA -0.004 4.477 4.480 0.002 0.000 0.264 742 M C 2.184 178.466 176.300 -0.030 0.000 1.063 742 M CA 1.285 56.579 55.300 -0.010 0.000 1.114 742 M CB -1.392 31.201 32.600 -0.010 0.000 1.387 742 M HN 0.457 nan 8.290 nan 0.000 0.420 743 A N -0.555 122.232 122.820 -0.054 0.000 2.238 743 A HA 0.413 4.734 4.320 0.002 0.000 0.208 743 A C 1.437 178.974 177.584 -0.079 0.000 1.177 743 A CA 0.706 52.701 52.037 -0.070 0.000 0.804 743 A CB -0.877 18.067 19.000 -0.094 0.000 0.823 743 A HN 0.628 nan 8.150 nan 0.000 0.482 744 G N 0.013 108.772 108.800 -0.068 0.000 2.324 744 G HA2 -0.169 3.792 3.960 0.002 0.000 0.292 744 G HA3 -0.169 3.792 3.960 0.002 0.000 0.292 744 G C 0.186 175.019 174.900 -0.113 0.000 1.079 744 G CA 0.572 45.633 45.100 -0.064 0.000 1.026 744 G HN 1.075 nan 8.290 nan 0.000 0.506 745 S N -0.636 114.952 115.700 -0.188 0.000 2.610 745 S HA 0.777 5.248 4.470 0.002 0.000 0.273 745 S C 0.398 174.821 174.600 -0.294 0.000 1.274 745 S CA -0.802 57.212 58.200 -0.309 0.000 1.023 745 S CB 0.546 63.422 63.200 -0.541 0.000 0.962 745 S HN 0.472 nan 8.310 nan 0.000 0.523 746 I N 3.531 123.908 120.570 -0.322 0.000 2.439 746 I HA 0.391 4.562 4.170 0.002 0.000 0.283 746 I C 1.146 176.910 176.117 -0.587 0.000 1.023 746 I CA 0.138 61.236 61.300 -0.336 0.000 1.100 746 I CB 0.442 38.322 38.000 -0.201 0.000 1.238 746 I HN 1.038 nan 8.210 nan 0.000 0.445 747 G N 4.886 113.058 108.800 -1.048 0.000 2.217 747 G HA2 -0.211 3.750 3.960 0.002 0.000 0.246 747 G HA3 -0.211 3.750 3.960 0.002 0.000 0.246 747 G C 0.756 175.199 174.900 -0.763 0.000 0.990 747 G CA 0.011 44.255 45.100 -1.427 0.000 0.627 747 G HN 0.911 nan 8.290 nan 0.000 0.522 748 G N -0.005 108.389 108.800 -0.676 0.000 4.403 748 G HA2 0.510 4.471 3.960 0.002 0.000 0.297 748 G HA3 0.510 4.471 3.960 0.002 0.000 0.297 748 G C -0.162 174.407 174.900 -0.553 0.000 1.325 748 G CA -0.522 44.294 45.100 -0.474 0.000 1.378 748 G HN 0.347 nan 8.290 nan 0.000 0.595 749 Y N 1.809 122.025 120.300 -0.141 0.000 2.832 749 Y HA 0.276 4.826 4.550 0.000 0.000 0.372 749 Y C 0.574 176.474 175.900 0.001 0.000 1.238 749 Y CA -1.060 57.010 58.100 -0.049 0.000 1.713 749 Y CB -0.164 38.295 38.460 -0.002 0.000 1.809 749 Y HN 0.601 nan 8.280 nan 0.000 0.472 750 N N -1.671 117.047 118.700 0.031 0.000 2.708 750 N HA 0.625 5.366 4.740 0.002 0.000 0.257 750 N C 0.026 175.553 175.510 0.028 0.000 1.373 750 N CA -0.479 52.604 53.050 0.056 0.000 0.843 750 N CB 0.774 39.303 38.487 0.069 0.000 1.503 750 N HN 0.017 nan 8.380 nan 0.000 0.504 751 A N -0.331 122.526 122.820 0.062 0.000 1.843 751 A HA 0.007 4.328 4.320 0.002 0.000 0.213 751 A C 0.661 178.316 177.584 0.118 0.000 1.202 751 A CA 1.797 53.856 52.037 0.037 0.000 0.607 751 A CB -0.823 18.158 19.000 -0.031 0.000 0.847 751 A HN 0.994 nan 8.150 nan 0.000 0.445 752 H N -3.455 115.602 119.070 -0.021 0.000 3.237 752 H HA 0.601 5.158 4.556 0.002 0.000 0.224 752 H C 0.702 176.015 175.328 -0.026 0.000 1.370 752 H CA -0.264 55.769 56.048 -0.025 0.000 1.112 752 H CB -1.180 28.575 29.762 -0.011 0.000 2.482 752 H HN 0.271 nan 8.280 nan 0.000 0.561 753 A N 1.260 124.085 122.820 0.008 0.000 1.958 753 A HA -0.146 4.175 4.320 0.002 0.000 0.221 753 A C 2.616 180.114 177.584 -0.144 0.000 1.178 753 A CA 2.488 54.475 52.037 -0.083 0.000 0.642 753 A CB -0.925 18.061 19.000 -0.023 0.000 0.816 753 A HN 0.710 nan 8.150 nan 0.000 0.453 754 A N 0.125 122.879 122.820 -0.110 0.000 1.883 754 A HA -0.257 4.064 4.320 0.002 0.000 0.217 754 A C 1.958 179.455 177.584 -0.146 0.000 1.186 754 A CA 1.939 53.900 52.037 -0.126 0.000 0.624 754 A CB -0.721 18.227 19.000 -0.085 0.000 0.822 754 A HN 0.559 nan 8.150 nan 0.000 0.444 755 N N 0.218 118.827 118.700 -0.151 0.000 2.094 755 N HA -0.160 4.581 4.740 0.002 0.000 0.191 755 N C 1.556 176.965 175.510 -0.169 0.000 1.023 755 N CA 1.805 54.768 53.050 -0.145 0.000 0.857 755 N CB -0.376 38.014 38.487 -0.161 0.000 1.013 755 N HN 0.471 nan 8.380 nan 0.000 0.426 756 I N 0.116 120.541 120.570 -0.242 0.000 2.406 756 I HA -0.097 4.074 4.170 0.002 0.000 0.249 756 I C 2.244 178.292 176.117 -0.115 0.000 1.122 756 I CA 0.580 61.779 61.300 -0.169 0.000 1.431 756 I CB -1.216 36.673 38.000 -0.184 0.000 1.087 756 I HN -0.104 nan 8.210 nan 0.000 0.424 757 V N 1.285 121.099 119.914 -0.167 0.000 2.261 757 V HA -0.261 3.860 4.120 0.002 0.000 0.246 757 V C 2.646 178.594 176.094 -0.243 0.000 1.047 757 V CA 2.430 64.578 62.300 -0.253 0.000 1.015 757 V CB -1.094 30.471 31.823 -0.430 0.000 0.642 757 V HN 0.429 nan 8.190 nan 0.000 0.446 758 T N 0.674 115.109 114.554 -0.199 0.000 2.652 758 T HA -0.242 4.109 4.350 0.002 0.000 0.267 758 T C 2.077 176.791 174.700 0.024 0.000 1.039 758 T CA 1.807 63.855 62.100 -0.086 0.000 1.153 758 T CB -0.637 68.190 68.868 -0.069 0.000 0.863 758 T HN 0.568 nan 8.240 nan 0.000 0.428 759 A N 1.351 124.172 122.820 0.001 0.000 1.873 759 A HA -0.101 4.220 4.320 0.002 0.000 0.218 759 A C 2.373 179.993 177.584 0.060 0.000 1.193 759 A CA 1.665 53.716 52.037 0.024 0.000 0.629 759 A CB -0.947 18.053 19.000 -0.000 0.000 0.826 759 A HN 0.549 nan 8.150 nan 0.000 0.447 760 I N -2.288 118.332 120.570 0.082 0.000 2.252 760 I HA -0.244 3.927 4.170 0.002 0.000 0.245 760 I C 2.415 178.634 176.117 0.170 0.000 1.102 760 I CA 1.283 62.648 61.300 0.109 0.000 1.385 760 I CB -0.471 37.600 38.000 0.119 0.000 1.064 760 I HN 0.345 nan 8.210 nan 0.000 0.414 761 Y N 0.998 121.284 120.300 -0.025 0.000 2.181 761 Y HA -0.206 4.345 4.550 0.002 0.000 0.288 761 Y C 2.451 178.344 175.900 -0.012 0.000 1.146 761 Y CA 1.321 59.410 58.100 -0.019 0.000 1.164 761 Y CB -0.529 37.921 38.460 -0.017 0.000 0.982 761 Y HN 0.088 nan 8.280 nan 0.000 0.515 762 I N -1.015 119.645 120.570 0.150 0.000 2.252 762 I HA -0.274 3.897 4.170 0.002 0.000 0.245 762 I C 2.498 178.642 176.117 0.045 0.000 1.102 762 I CA 1.119 62.468 61.300 0.080 0.000 1.385 762 I CB -0.619 37.420 38.000 0.066 0.000 1.064 762 I HN 0.129 nan 8.210 nan 0.000 0.414 763 A N -0.343 122.502 122.820 0.041 0.000 1.969 763 A HA -0.171 4.150 4.320 0.002 0.000 0.218 763 A C 1.984 179.568 177.584 -0.001 0.000 1.169 763 A CA 1.286 53.334 52.037 0.020 0.000 0.635 763 A CB -0.768 18.245 19.000 0.021 0.000 0.810 763 A HN 0.575 nan 8.150 nan 0.000 0.445 764 C N -0.717 118.573 119.300 -0.016 0.000 2.589 764 C HA 0.523 4.984 4.460 0.002 0.000 0.307 764 C C 1.694 176.638 174.990 -0.078 0.000 1.328 764 C CA -0.275 58.712 59.018 -0.052 0.000 1.742 764 C CB -1.161 26.533 27.740 -0.077 0.000 2.037 764 C HN 1.029 nan 8.230 nan 0.000 0.592 765 G N 1.493 110.262 108.800 -0.053 0.000 2.198 765 G HA2 -0.193 3.768 3.960 0.002 0.000 0.260 765 G HA3 -0.193 3.768 3.960 0.002 0.000 0.260 765 G C 0.040 174.885 174.900 -0.092 0.000 1.025 765 G CA 0.164 45.231 45.100 -0.055 0.000 0.769 765 G HN 0.543 nan 8.290 nan 0.000 0.507 766 Q N -0.092 119.619 119.800 -0.149 0.000 2.222 766 Q HA 0.352 4.693 4.340 0.002 0.000 0.211 766 Q C -0.072 175.898 176.000 -0.051 0.000 1.013 766 Q CA -0.653 55.005 55.803 -0.241 0.000 0.993 766 Q CB 0.540 28.823 28.738 -0.757 0.000 1.151 766 Q HN 0.293 nan 8.270 nan 0.000 0.544 767 D N 0.317 120.723 120.400 0.010 0.000 2.402 767 D HA 0.210 4.851 4.640 0.002 0.000 0.235 767 D C 0.449 176.874 176.300 0.207 0.000 1.226 767 D CA -0.077 53.980 54.000 0.093 0.000 0.918 767 D CB 0.672 41.518 40.800 0.077 0.000 1.043 767 D HN 0.534 nan 8.370 nan 0.000 0.506 768 A N 3.595 126.518 122.820 0.171 0.000 2.139 768 A HA -0.127 4.194 4.320 0.002 0.000 0.221 768 A C 1.999 179.633 177.584 0.083 0.000 1.159 768 A CA 1.708 53.840 52.037 0.159 0.000 0.662 768 A CB -0.122 18.937 19.000 0.098 0.000 0.796 768 A HN 0.590 nan 8.150 nan 0.000 0.463 769 A N -1.091 121.774 122.820 0.075 0.000 2.067 769 A HA -0.037 4.284 4.320 0.002 0.000 0.217 769 A C 1.861 179.469 177.584 0.040 0.000 1.156 769 A CA 0.898 52.961 52.037 0.042 0.000 0.683 769 A CB -0.278 18.745 19.000 0.038 0.000 0.808 769 A HN 0.616 nan 8.150 nan 0.000 0.455 770 Q N -0.198 119.651 119.800 0.081 0.000 2.482 770 Q HA -0.101 4.240 4.340 0.002 0.000 0.209 770 Q C 1.370 177.370 176.000 -0.001 0.000 0.961 770 Q CA 0.536 56.388 55.803 0.081 0.000 0.945 770 Q CB -0.256 28.581 28.738 0.165 0.000 1.012 770 Q HN 0.746 nan 8.270 nan 0.000 0.515 771 N N 0.564 119.223 118.700 -0.068 0.000 2.258 771 N HA -0.162 4.579 4.740 0.002 0.000 0.187 771 N C 1.416 176.853 175.510 -0.123 0.000 1.012 771 N CA 1.041 53.974 53.050 -0.193 0.000 0.870 771 N CB -0.041 38.361 38.487 -0.142 0.000 0.977 771 N HN 0.003 nan 8.380 nan 0.000 0.434 772 V N -0.238 119.641 119.914 -0.059 0.000 2.220 772 V HA -0.165 3.956 4.120 0.002 0.000 0.246 772 V C 2.324 178.398 176.094 -0.033 0.000 1.049 772 V CA 2.223 64.499 62.300 -0.041 0.000 1.003 772 V CB -1.250 30.562 31.823 -0.017 0.000 0.634 772 V HN 0.579 nan 8.190 nan 0.000 0.444 773 G N -1.768 107.027 108.800 -0.008 0.000 2.492 773 G HA2 -0.118 3.843 3.960 0.002 0.000 0.214 773 G HA3 -0.118 3.843 3.960 0.002 0.000 0.214 773 G C 1.771 176.684 174.900 0.022 0.000 1.147 773 G CA 0.792 45.902 45.100 0.018 0.000 0.809 773 G HN 0.470 nan 8.290 nan 0.000 0.533 774 S N 1.102 116.796 115.700 -0.010 0.000 2.419 774 S HA -0.074 4.397 4.470 0.002 0.000 0.233 774 S C 2.497 177.062 174.600 -0.058 0.000 1.016 774 S CA 1.211 59.395 58.200 -0.025 0.000 0.974 774 S CB -0.089 63.056 63.200 -0.093 0.000 0.786 774 S HN 0.338 nan 8.310 nan 0.000 0.492 775 S N 1.770 117.418 115.700 -0.086 0.000 2.561 775 S HA 0.104 4.575 4.470 0.002 0.000 0.225 775 S C 0.486 175.086 174.600 -0.001 0.000 0.977 775 S CA -0.127 58.029 58.200 -0.073 0.000 0.926 775 S CB -0.241 62.898 63.200 -0.101 0.000 0.769 775 S HN 0.443 nan 8.310 nan 0.000 0.533 776 N N 1.903 120.636 118.700 0.054 0.000 2.357 776 N HA 0.097 4.838 4.740 0.002 0.000 0.257 776 N C -0.434 175.228 175.510 0.252 0.000 1.250 776 N CA 0.436 53.580 53.050 0.156 0.000 0.862 776 N CB 0.456 39.147 38.487 0.340 0.000 1.066 776 N HN 0.344 nan 8.380 nan 0.000 0.468 777 C N 3.823 123.298 119.300 0.292 0.000 3.218 777 C HA 0.461 4.922 4.460 0.002 0.000 0.420 777 C C -0.922 174.267 174.990 0.333 0.000 0.987 777 C CA -1.037 58.160 59.018 0.300 0.000 1.196 777 C CB 0.005 27.827 27.740 0.137 0.000 1.576 777 C HN 0.770 nan 8.230 nan 0.000 0.594 778 I N 6.190 126.998 120.570 0.396 0.000 2.362 778 I HA 0.640 4.811 4.170 0.002 0.000 0.289 778 I C 0.292 176.521 176.117 0.187 0.000 0.994 778 I CA 0.347 61.857 61.300 0.349 0.000 1.158 778 I CB 1.689 39.931 38.000 0.405 0.000 1.315 778 I HN 0.909 nan 8.210 nan 0.000 0.451 779 T N 6.774 121.417 114.554 0.148 0.000 2.771 779 T HA 0.602 4.953 4.350 0.002 0.000 0.281 779 T C -0.669 174.073 174.700 0.071 0.000 0.982 779 T CA -0.644 61.506 62.100 0.084 0.000 0.978 779 T CB 0.884 69.790 68.868 0.064 0.000 0.930 779 T HN 0.475 nan 8.240 nan 0.000 0.447 780 L N 4.003 125.254 121.223 0.046 0.000 2.346 780 L HA 0.660 5.002 4.340 0.002 0.000 0.274 780 L C -0.026 176.864 176.870 0.032 0.000 1.007 780 L CA -1.037 53.836 54.840 0.056 0.000 0.818 780 L CB 2.101 44.212 42.059 0.085 0.000 1.284 780 L HN 0.548 nan 8.230 nan 0.000 0.424 781 M N 2.721 122.357 119.600 0.059 0.000 2.204 781 M HA 0.453 4.934 4.480 0.002 0.000 0.293 781 M C -1.087 175.283 176.300 0.117 0.000 0.994 781 M CA -0.421 54.916 55.300 0.061 0.000 0.925 781 M CB 2.577 35.193 32.600 0.026 0.000 1.577 781 M HN 0.561 nan 8.290 nan 0.000 0.439 782 E N 1.271 121.593 120.200 0.203 0.000 2.320 782 E HA 0.761 5.112 4.350 0.002 0.000 0.264 782 E C -0.799 175.881 176.600 0.134 0.000 0.923 782 E CA -0.981 55.516 56.400 0.163 0.000 0.796 782 E CB 2.345 32.143 29.700 0.164 0.000 1.262 782 E HN 0.740 nan 8.360 nan 0.000 0.428 783 A N 1.193 124.058 122.820 0.075 0.000 2.388 783 A HA 0.491 4.812 4.320 0.002 0.000 0.257 783 A C -0.147 177.469 177.584 0.052 0.000 1.095 783 A CA 0.024 52.095 52.037 0.056 0.000 0.791 783 A CB 0.865 19.884 19.000 0.031 0.000 1.029 783 A HN 0.361 nan 8.150 nan 0.000 0.489 784 S N 0.565 116.299 115.700 0.056 0.000 2.638 784 S HA 0.827 5.298 4.470 0.002 0.000 0.274 784 S C -0.175 174.444 174.600 0.031 0.000 1.157 784 S CA 0.720 58.944 58.200 0.041 0.000 0.826 784 S CB 1.144 64.393 63.200 0.082 0.000 1.139 784 S HN 2.823 nan 8.310 nan 0.000 0.474 785 G N 2.296 111.107 108.800 0.018 0.000 2.712 785 G HA2 -0.068 3.893 3.960 0.002 0.000 0.683 785 G HA3 -0.068 3.893 3.960 0.002 0.000 0.683 785 G C -2.452 172.452 174.900 0.007 0.000 1.320 785 G CA -0.244 44.866 45.100 0.016 0.000 0.847 785 G HN 0.609 nan 8.290 nan 0.000 0.553 786 P HA 0.021 nan 4.420 nan 0.000 0.219 786 P C 1.554 178.856 177.300 0.004 0.000 1.146 786 P CA 2.341 65.443 63.100 0.003 0.000 0.808 786 P CB 0.114 31.816 31.700 0.004 0.000 0.779 787 T N -3.380 111.178 114.554 0.007 0.000 3.040 787 T HA 0.156 4.507 4.350 0.002 0.000 0.266 787 T C 0.275 174.980 174.700 0.008 0.000 1.005 787 T CA -0.357 61.747 62.100 0.007 0.000 0.906 787 T CB -0.639 68.234 68.868 0.008 0.000 1.082 787 T HN 0.148 nan 8.240 nan 0.000 0.531 788 N N 1.583 120.289 118.700 0.011 0.000 2.754 788 N HA -0.168 4.573 4.740 0.002 0.000 0.248 788 N C 0.319 175.840 175.510 0.018 0.000 1.093 788 N CA 0.581 53.639 53.050 0.014 0.000 0.699 788 N CB -0.435 38.058 38.487 0.010 0.000 1.016 788 N HN 0.566 nan 8.380 nan 0.000 0.552 789 E N -0.524 119.687 120.200 0.019 0.000 2.511 789 E HA 0.051 4.402 4.350 0.002 0.000 0.209 789 E C -0.478 176.137 176.600 0.025 0.000 0.986 789 E CA -0.051 56.360 56.400 0.019 0.000 0.974 789 E CB 0.493 30.201 29.700 0.014 0.000 1.030 789 E HN 0.303 nan 8.360 nan 0.000 0.490 790 D N 1.394 121.813 120.400 0.032 0.000 2.264 790 D HA 0.181 4.822 4.640 0.002 0.000 0.249 790 D C -0.458 175.877 176.300 0.058 0.000 1.070 790 D CA -0.409 53.616 54.000 0.042 0.000 0.912 790 D CB 1.911 42.739 40.800 0.047 0.000 1.193 790 D HN -0.049 nan 8.370 nan 0.000 0.427 791 L N 3.016 124.272 121.223 0.056 0.000 2.257 791 L HA 0.216 4.557 4.340 0.002 0.000 0.290 791 L C -1.219 175.705 176.870 0.090 0.000 1.044 791 L CA -0.651 54.226 54.840 0.062 0.000 0.810 791 L CB 0.435 42.509 42.059 0.026 0.000 1.193 791 L HN 0.237 nan 8.230 nan 0.000 0.425 792 Y N 6.373 126.679 120.300 0.009 0.000 2.326 792 Y HA 0.601 5.152 4.550 0.001 0.000 0.337 792 Y C -0.824 175.084 175.900 0.013 0.000 1.023 792 Y CA -0.630 57.477 58.100 0.010 0.000 1.143 792 Y CB 0.948 39.413 38.460 0.008 0.000 1.183 792 Y HN 0.633 nan 8.280 nan 0.000 0.485 793 I N 6.317 126.427 120.570 -0.766 0.000 2.582 793 I HA 0.575 4.746 4.170 0.002 0.000 0.292 793 I C -1.329 174.390 176.117 -0.664 0.000 1.066 793 I CA -0.333 60.645 61.300 -0.537 0.000 1.053 793 I CB 1.601 39.463 38.000 -0.230 0.000 1.241 793 I HN 0.777 nan 8.210 nan 0.000 0.421 794 S N 5.797 121.261 115.700 -0.392 0.000 2.595 794 S HA 0.738 5.209 4.470 0.002 0.000 0.281 794 S C -1.313 173.243 174.600 -0.072 0.000 1.117 794 S CA -0.631 57.439 58.200 -0.217 0.000 0.873 794 S CB 1.873 65.018 63.200 -0.092 0.000 1.108 794 S HN 0.696 nan 8.310 nan 0.000 0.477 795 C N 2.107 121.388 119.300 -0.031 0.000 2.505 795 C HA 0.731 5.192 4.460 0.002 0.000 0.342 795 C C -0.416 174.587 174.990 0.021 0.000 1.121 795 C CA -0.416 58.608 59.018 0.011 0.000 1.306 795 C CB 0.933 28.677 27.740 0.007 0.000 1.897 795 C HN 0.977 nan 8.230 nan 0.000 0.446 796 T N 4.873 119.454 114.554 0.044 0.000 2.770 796 T HA 0.569 4.920 4.350 0.002 0.000 0.283 796 T C -0.341 174.386 174.700 0.045 0.000 0.988 796 T CA -0.286 61.824 62.100 0.016 0.000 0.957 796 T CB 0.852 69.705 68.868 -0.025 0.000 0.930 796 T HN 0.561 nan 8.240 nan 0.000 0.443 797 M N 4.593 124.207 119.600 0.023 0.000 2.018 797 M HA 0.285 4.766 4.480 0.002 0.000 0.311 797 M C -2.092 174.210 176.300 0.004 0.000 0.928 797 M CA -2.222 53.110 55.300 0.054 0.000 0.911 797 M CB 2.440 35.070 32.600 0.050 0.000 1.447 797 M HN 0.259 nan 8.290 nan 0.000 0.407 798 P HA -0.013 nan 4.420 nan 0.000 0.231 798 P C 0.129 177.419 177.300 -0.016 0.000 1.168 798 P CA 0.727 63.778 63.100 -0.083 0.000 0.779 798 P CB 0.300 31.866 31.700 -0.224 0.000 0.844 799 S N -1.147 114.579 115.700 0.044 0.000 2.399 799 S HA 0.371 4.842 4.470 0.002 0.000 0.198 799 S C -0.141 174.498 174.600 0.064 0.000 1.294 799 S CA -0.612 57.619 58.200 0.051 0.000 1.237 799 S CB -1.100 62.144 63.200 0.073 0.000 1.286 799 S HN -0.080 nan 8.310 nan 0.000 0.404 800 I N 2.291 122.898 120.570 0.061 0.000 2.347 800 I HA 0.174 4.345 4.170 0.002 0.000 0.294 800 I C 0.081 176.265 176.117 0.111 0.000 1.090 800 I CA -0.067 61.292 61.300 0.099 0.000 1.314 800 I CB 0.349 38.402 38.000 0.087 0.000 1.423 800 I HN 0.392 nan 8.210 nan 0.000 0.503 801 E N 7.154 127.448 120.200 0.155 0.000 2.052 801 E HA 0.539 4.890 4.350 0.002 0.000 0.283 801 E C -0.625 176.044 176.600 0.116 0.000 1.071 801 E CA -0.018 56.455 56.400 0.122 0.000 0.851 801 E CB 1.423 31.197 29.700 0.122 0.000 1.066 801 E HN 0.480 nan 8.360 nan 0.000 0.396 802 I N 1.594 122.169 120.570 0.009 0.000 3.102 802 I HA 0.726 4.897 4.170 0.002 0.000 0.310 802 I C -0.757 175.297 176.117 -0.105 0.000 1.246 802 I CA -0.575 60.656 61.300 -0.115 0.000 0.979 802 I CB 2.161 40.096 38.000 -0.107 0.000 1.267 802 I HN 0.558 nan 8.210 nan 0.000 0.451 803 G N 1.282 109.992 108.800 -0.149 0.000 2.698 803 G HA2 0.446 4.407 3.960 0.002 0.000 0.293 803 G HA3 0.446 4.407 3.960 0.002 0.000 0.293 803 G C -0.788 174.037 174.900 -0.125 0.000 1.437 803 G CA -0.185 44.845 45.100 -0.116 0.000 0.852 803 G HN 0.433 nan 8.290 nan 0.000 0.499 804 T N 0.006 114.496 114.554 -0.107 0.000 3.132 804 T HA 0.439 4.790 4.350 0.002 0.000 0.274 804 T C -0.228 174.420 174.700 -0.087 0.000 1.011 804 T CA 0.188 62.231 62.100 -0.094 0.000 0.899 804 T CB 0.275 69.094 68.868 -0.081 0.000 1.089 804 T HN 0.423 nan 8.240 nan 0.000 0.543 805 V N 0.433 120.291 119.914 -0.093 0.000 2.932 805 V HA 0.790 4.911 4.120 0.002 0.000 0.307 805 V C 0.383 176.433 176.094 -0.074 0.000 1.147 805 V CA -0.335 61.914 62.300 -0.084 0.000 0.951 805 V CB 1.498 33.256 31.823 -0.108 0.000 1.031 805 V HN 0.540 nan 8.190 nan 0.000 0.426 806 G N 2.293 111.060 108.800 -0.055 0.000 2.828 806 G HA2 0.411 4.372 3.960 0.002 0.000 0.463 806 G HA3 0.411 4.372 3.960 0.002 0.000 0.463 806 G C 0.647 175.524 174.900 -0.039 0.000 1.394 806 G CA 0.031 45.106 45.100 -0.042 0.000 0.862 806 G HN 2.539 nan 8.290 nan 0.000 0.540 807 G N -0.922 107.862 108.800 -0.027 0.000 2.582 807 G HA2 0.181 4.142 3.960 0.002 0.000 0.288 807 G HA3 0.181 4.142 3.960 0.002 0.000 0.288 807 G C 1.888 176.776 174.900 -0.020 0.000 1.247 807 G CA 1.951 47.037 45.100 -0.022 0.000 0.972 807 G HN 2.527 nan 8.290 nan 0.000 0.557 808 G N -1.393 107.394 108.800 -0.022 0.000 2.679 808 G HA2 0.196 4.157 3.960 0.002 0.000 0.212 808 G HA3 0.196 4.157 3.960 0.002 0.000 0.212 808 G C 1.578 176.461 174.900 -0.029 0.000 1.137 808 G CA 1.946 47.037 45.100 -0.016 0.000 0.787 808 G HN 1.001 nan 8.290 nan 0.000 0.534 809 T N 1.183 115.711 114.554 -0.043 0.000 3.051 809 T HA -0.058 4.293 4.350 0.002 0.000 0.269 809 T C 2.082 176.757 174.700 -0.041 0.000 1.127 809 T CA 0.672 62.741 62.100 -0.051 0.000 1.107 809 T CB -0.140 68.689 68.868 -0.065 0.000 0.898 809 T HN 0.301 nan 8.240 nan 0.000 0.517 810 N N 0.858 119.539 118.700 -0.032 0.000 2.422 810 N HA 0.118 4.859 4.740 0.002 0.000 0.181 810 N C 0.378 175.870 175.510 -0.031 0.000 1.080 810 N CA 0.184 53.217 53.050 -0.029 0.000 0.893 810 N CB 0.145 38.620 38.487 -0.020 0.000 0.973 810 N HN 0.407 nan 8.380 nan 0.000 0.456 811 L N 1.228 122.434 121.223 -0.027 0.000 2.417 811 L HA 0.183 4.524 4.340 0.002 0.000 0.268 811 L C 1.854 178.689 176.870 -0.060 0.000 1.158 811 L CA -0.330 54.489 54.840 -0.035 0.000 0.819 811 L CB 1.107 43.167 42.059 0.001 0.000 1.112 811 L HN -0.089 nan 8.230 nan 0.000 0.458 812 L N 2.216 123.381 121.223 -0.096 0.000 2.056 812 L HA -0.088 4.253 4.340 0.002 0.000 0.207 812 L C -0.389 176.424 176.870 -0.095 0.000 1.078 812 L CA 1.264 56.043 54.840 -0.101 0.000 0.749 812 L CB -1.398 40.583 42.059 -0.130 0.000 0.901 812 L HN 0.580 nan 8.230 nan 0.000 0.433 813 P HA -0.149 nan 4.420 nan 0.000 0.217 813 P C 1.452 178.720 177.300 -0.053 0.000 1.151 813 P CA 0.983 64.030 63.100 -0.088 0.000 0.828 813 P CB -0.026 31.614 31.700 -0.100 0.000 0.788 814 Q N -0.043 119.732 119.800 -0.042 0.000 2.084 814 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 814 Q C 2.133 178.110 176.000 -0.038 0.000 0.978 814 Q CA 1.422 57.206 55.803 -0.032 0.000 0.844 814 Q CB -1.203 27.519 28.738 -0.027 0.000 0.898 814 Q HN 0.453 nan 8.270 nan 0.000 0.426 815 Q N 0.408 120.182 119.800 -0.043 0.000 2.234 815 Q HA -0.090 4.251 4.340 0.002 0.000 0.206 815 Q C 2.060 178.039 176.000 -0.035 0.000 0.980 815 Q CA 1.271 57.049 55.803 -0.041 0.000 0.869 815 Q CB -0.161 28.550 28.738 -0.045 0.000 0.912 815 Q HN 0.469 nan 8.270 nan 0.000 0.436 816 A N 0.058 122.855 122.820 -0.038 0.000 1.877 816 A HA -0.210 4.111 4.320 0.002 0.000 0.216 816 A C 2.252 179.825 177.584 -0.019 0.000 1.186 816 A CA 1.407 53.425 52.037 -0.031 0.000 0.620 816 A CB -0.910 18.067 19.000 -0.038 0.000 0.822 816 A HN 0.519 nan 8.150 nan 0.000 0.443 817 C N -0.692 118.597 119.300 -0.018 0.000 2.432 817 C HA 0.039 4.500 4.460 0.002 0.000 0.280 817 C C 2.574 177.560 174.990 -0.006 0.000 1.353 817 C CA 0.734 59.747 59.018 -0.009 0.000 1.766 817 C CB -1.488 26.246 27.740 -0.009 0.000 1.924 817 C HN 0.594 nan 8.230 nan 0.000 0.509 818 L N 0.202 121.415 121.223 -0.017 0.000 2.095 818 L HA -0.144 4.197 4.340 0.002 0.000 0.204 818 L C 2.833 179.703 176.870 0.001 0.000 1.080 818 L CA 1.315 56.145 54.840 -0.017 0.000 0.759 818 L CB -0.704 41.335 42.059 -0.033 0.000 0.914 818 L HN 0.435 nan 8.230 nan 0.000 0.439 819 Q N -0.452 119.347 119.800 -0.002 0.000 2.119 819 Q HA -0.254 4.087 4.340 0.002 0.000 0.201 819 Q C 2.194 178.207 176.000 0.022 0.000 0.972 819 Q CA 1.402 57.209 55.803 0.006 0.000 0.847 819 Q CB -0.262 28.473 28.738 -0.005 0.000 0.903 819 Q HN 0.508 nan 8.270 nan 0.000 0.433 820 M N 0.591 120.203 119.600 0.020 0.000 2.260 820 M HA -0.174 4.307 4.480 0.002 0.000 0.261 820 M C 1.233 177.576 176.300 0.072 0.000 1.066 820 M CA 1.411 56.731 55.300 0.033 0.000 1.082 820 M CB 0.164 32.779 32.600 0.025 0.000 1.388 820 M HN 0.163 nan 8.290 nan 0.000 0.419 821 L N -0.993 120.283 121.223 0.089 0.000 2.693 821 L HA 0.301 4.642 4.340 0.002 0.000 0.235 821 L C 0.991 177.971 176.870 0.183 0.000 1.127 821 L CA 0.068 55.017 54.840 0.182 0.000 0.914 821 L CB -0.084 42.037 42.059 0.103 0.000 1.193 821 L HN 0.505 nan 8.230 nan 0.000 0.502 822 G N 0.963 109.821 108.800 0.097 0.000 2.371 822 G HA2 -0.218 3.743 3.960 0.002 0.000 0.299 822 G HA3 -0.218 3.743 3.960 0.002 0.000 0.299 822 G C 0.396 175.338 174.900 0.068 0.000 1.014 822 G CA 0.536 45.680 45.100 0.073 0.000 1.097 822 G HN 0.200 nan 8.290 nan 0.000 0.512 823 V N -0.564 119.372 119.914 0.036 0.000 3.431 823 V HA 0.221 4.342 4.120 0.002 0.000 0.255 823 V C 1.447 177.534 176.094 -0.012 0.000 1.403 823 V CA 0.620 62.926 62.300 0.010 0.000 1.101 823 V CB 0.355 32.170 31.823 -0.013 0.000 0.891 823 V HN 0.600 nan 8.190 nan 0.000 0.446 824 Q N 1.645 121.437 119.800 -0.014 0.000 2.568 824 Q HA 0.093 4.434 4.340 0.002 0.000 0.367 824 Q C 0.876 176.860 176.000 -0.027 0.000 1.138 824 Q CA 2.037 57.825 55.803 -0.025 0.000 1.109 824 Q CB -0.125 28.602 28.738 -0.019 0.000 1.138 824 Q HN 0.804 nan 8.270 nan 0.000 0.419 825 G N 2.032 110.809 108.800 -0.038 0.000 2.749 825 G HA2 -0.124 3.837 3.960 0.002 0.000 0.242 825 G HA3 -0.124 3.837 3.960 0.002 0.000 0.242 825 G C -0.478 174.394 174.900 -0.046 0.000 1.364 825 G CA -0.025 45.052 45.100 -0.039 0.000 0.888 825 G HN 1.169 nan 8.290 nan 0.000 0.566 826 A N -1.221 121.571 122.820 -0.047 0.000 2.371 826 A HA 0.527 4.848 4.320 0.002 0.000 0.257 826 A C 0.893 178.463 177.584 -0.024 0.000 1.089 826 A CA 0.699 52.701 52.037 -0.058 0.000 0.794 826 A CB 0.817 19.779 19.000 -0.064 0.000 1.029 826 A HN 2.349 nan 8.150 nan 0.000 0.488 827 C N 4.396 123.684 119.300 -0.020 0.000 2.192 827 C HA 0.363 4.824 4.460 0.002 0.000 0.337 827 C C 1.661 176.670 174.990 0.032 0.000 1.103 827 C CA -0.678 58.344 59.018 0.007 0.000 1.581 827 C CB -1.879 25.866 27.740 0.008 0.000 2.070 827 C HN 1.026 nan 8.230 nan 0.000 0.485 828 K N 3.136 123.558 120.400 0.036 0.000 2.015 828 K HA -0.219 4.102 4.320 0.002 0.000 0.220 828 K C 1.227 177.862 176.600 0.058 0.000 1.055 828 K CA 2.407 58.725 56.287 0.052 0.000 0.951 828 K CB -0.312 32.210 32.500 0.037 0.000 0.725 828 K HN 0.609 nan 8.250 nan 0.000 0.449 829 D N 0.908 121.333 120.400 0.043 0.000 2.088 829 D HA -0.143 4.498 4.640 0.002 0.000 0.191 829 D C 0.475 176.804 176.300 0.049 0.000 0.992 829 D CA 1.340 55.364 54.000 0.040 0.000 0.831 829 D CB -0.510 40.308 40.800 0.030 0.000 0.973 829 D HN 0.259 nan 8.370 nan 0.000 0.447 830 N N 0.719 119.447 118.700 0.047 0.000 2.706 830 N HA 0.215 4.956 4.740 0.002 0.000 0.240 830 N C -2.877 172.669 175.510 0.059 0.000 1.039 830 N CA -1.940 51.141 53.050 0.052 0.000 0.888 830 N CB 1.307 39.817 38.487 0.039 0.000 1.128 830 N HN -0.256 nan 8.380 nan 0.000 0.512 831 P HA 0.147 nan 4.420 nan 0.000 0.261 831 P C 0.767 178.101 177.300 0.056 0.000 1.183 831 P CA 0.766 63.930 63.100 0.107 0.000 0.761 831 P CB 0.683 32.556 31.700 0.288 0.000 0.785 832 G N 2.967 111.760 108.800 -0.011 0.000 2.258 832 G HA2 -0.293 3.668 3.960 0.002 0.000 0.233 832 G HA3 -0.293 3.668 3.960 0.002 0.000 0.233 832 G C 1.281 176.173 174.900 -0.013 0.000 1.006 832 G CA 0.446 45.534 45.100 -0.020 0.000 0.620 832 G HN 0.499 nan 8.290 nan 0.000 0.511 833 E N 1.487 121.688 120.200 0.002 0.000 2.097 833 E HA -0.121 4.230 4.350 0.002 0.000 0.196 833 E C 2.293 178.890 176.600 -0.006 0.000 1.000 833 E CA 2.173 58.577 56.400 0.006 0.000 0.804 833 E CB -0.334 29.376 29.700 0.018 0.000 0.740 833 E HN 0.560 nan 8.360 nan 0.000 0.454 834 N N 0.098 118.789 118.700 -0.016 0.000 2.106 834 N HA -0.114 4.627 4.740 0.002 0.000 0.188 834 N C 1.630 177.115 175.510 -0.043 0.000 1.029 834 N CA 1.576 54.612 53.050 -0.024 0.000 0.848 834 N CB -0.763 37.706 38.487 -0.030 0.000 1.007 834 N HN 0.285 nan 8.380 nan 0.000 0.423 835 A N 1.691 124.479 122.820 -0.053 0.000 1.865 835 A HA -0.149 4.172 4.320 0.002 0.000 0.217 835 A C 2.288 179.842 177.584 -0.049 0.000 1.191 835 A CA 1.419 53.419 52.037 -0.061 0.000 0.623 835 A CB -0.569 18.393 19.000 -0.063 0.000 0.826 835 A HN 0.225 nan 8.150 nan 0.000 0.444 836 R N -1.295 119.185 120.500 -0.033 0.000 2.091 836 R HA -0.200 4.141 4.340 0.002 0.000 0.238 836 R C 2.558 178.835 176.300 -0.038 0.000 1.136 836 R CA 1.777 57.861 56.100 -0.026 0.000 0.959 836 R CB -0.286 30.007 30.300 -0.011 0.000 0.856 836 R HN 0.659 nan 8.270 nan 0.000 0.437 837 Q N 0.943 120.721 119.800 -0.038 0.000 2.084 837 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 837 Q C 1.877 177.802 176.000 -0.126 0.000 0.978 837 Q CA 1.443 57.211 55.803 -0.058 0.000 0.844 837 Q CB -0.348 28.381 28.738 -0.016 0.000 0.898 837 Q HN 0.241 nan 8.270 nan 0.000 0.426 838 L N 0.124 121.283 121.223 -0.107 0.000 2.083 838 L HA 0.002 4.343 4.340 0.002 0.000 0.209 838 L C 2.061 178.866 176.870 -0.108 0.000 1.083 838 L CA 2.134 56.897 54.840 -0.129 0.000 0.752 838 L CB -1.163 40.833 42.059 -0.105 0.000 0.899 838 L HN 0.263 nan 8.230 nan 0.000 0.433 839 A N -0.301 122.476 122.820 -0.071 0.000 1.883 839 A HA -0.219 4.102 4.320 0.002 0.000 0.217 839 A C 2.389 179.942 177.584 -0.052 0.000 1.186 839 A CA 1.768 53.785 52.037 -0.035 0.000 0.624 839 A CB -0.533 18.455 19.000 -0.020 0.000 0.822 839 A HN 0.503 nan 8.150 nan 0.000 0.444 840 R N -0.608 119.844 120.500 -0.080 0.000 2.096 840 R HA -0.057 4.284 4.340 0.002 0.000 0.235 840 R C 1.987 178.203 176.300 -0.140 0.000 1.127 840 R CA 1.529 57.576 56.100 -0.089 0.000 0.968 840 R CB -0.549 29.701 30.300 -0.084 0.000 0.861 840 R HN 0.598 nan 8.270 nan 0.000 0.440 841 I N 0.349 120.780 120.570 -0.232 0.000 2.252 841 I HA -0.226 3.945 4.170 0.002 0.000 0.245 841 I C 2.326 178.355 176.117 -0.147 0.000 1.102 841 I CA 0.966 62.083 61.300 -0.304 0.000 1.385 841 I CB -0.241 37.482 38.000 -0.462 0.000 1.064 841 I HN -0.074 nan 8.210 nan 0.000 0.414 842 V N 0.074 119.937 119.914 -0.085 0.000 2.295 842 V HA -0.353 3.768 4.120 0.002 0.000 0.246 842 V C 2.595 178.675 176.094 -0.024 0.000 1.049 842 V CA 1.992 64.282 62.300 -0.016 0.000 1.024 842 V CB -0.552 31.309 31.823 0.064 0.000 0.648 842 V HN 0.640 nan 8.190 nan 0.000 0.447 843 C N 0.737 120.020 119.300 -0.028 0.000 2.429 843 C HA -0.053 4.408 4.460 0.002 0.000 0.277 843 C C 2.973 177.946 174.990 -0.027 0.000 1.262 843 C CA 0.906 59.912 59.018 -0.020 0.000 1.733 843 C CB -1.526 26.203 27.740 -0.017 0.000 2.010 843 C HN 0.650 nan 8.230 nan 0.000 0.483 844 G N -0.244 108.530 108.800 -0.043 0.000 2.459 844 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 844 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 844 G C 1.748 176.635 174.900 -0.021 0.000 1.183 844 G CA 1.691 46.772 45.100 -0.032 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.552 845 T N 0.870 115.406 114.554 -0.031 0.000 2.833 845 T HA -0.099 4.252 4.350 0.002 0.000 0.269 845 T C 2.472 177.159 174.700 -0.023 0.000 1.054 845 T CA 1.110 63.199 62.100 -0.019 0.000 1.135 845 T CB -0.220 68.633 68.868 -0.025 0.000 0.869 845 T HN 0.061 nan 8.240 nan 0.000 0.466 846 V N 1.510 121.405 119.914 -0.031 0.000 2.343 846 V HA -0.177 3.944 4.120 0.002 0.000 0.247 846 V C 2.432 178.523 176.094 -0.004 0.000 1.051 846 V CA 1.788 64.066 62.300 -0.037 0.000 1.036 846 V CB -0.578 31.226 31.823 -0.032 0.000 0.654 846 V HN 0.481 nan 8.190 nan 0.000 0.451 847 M N -0.121 119.477 119.600 -0.003 0.000 2.117 847 M HA -0.176 4.305 4.480 0.002 0.000 0.262 847 M C 2.177 178.486 176.300 0.015 0.000 1.065 847 M CA 2.185 57.486 55.300 0.001 0.000 1.114 847 M CB -0.303 32.285 32.600 -0.020 0.000 1.361 847 M HN 0.348 nan 8.290 nan 0.000 0.408 848 A N 0.195 123.024 122.820 0.015 0.000 1.865 848 A HA -0.123 4.198 4.320 0.002 0.000 0.217 848 A C 2.298 179.917 177.584 0.057 0.000 1.191 848 A CA 2.059 54.112 52.037 0.028 0.000 0.623 848 A CB -1.845 17.170 19.000 0.025 0.000 0.826 848 A HN 0.634 nan 8.150 nan 0.000 0.444 849 G N -0.778 108.063 108.800 0.067 0.000 2.442 849 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 849 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 849 G C 1.417 176.510 174.900 0.322 0.000 1.141 849 G CA 1.052 46.251 45.100 0.165 0.000 0.763 849 G HN 0.494 nan 8.290 nan 0.000 0.554 850 E N 0.040 120.364 120.200 0.207 0.000 2.051 850 E HA -0.092 4.259 4.350 0.002 0.000 0.192 850 E C 2.559 179.204 176.600 0.073 0.000 0.991 850 E CA 0.475 56.972 56.400 0.161 0.000 0.799 850 E CB -0.492 29.264 29.700 0.092 0.000 0.748 850 E HN 0.288 nan 8.360 nan 0.000 0.449 851 L N 1.184 122.437 121.223 0.051 0.000 1.956 851 L HA -0.210 4.131 4.340 0.002 0.000 0.216 851 L C 2.587 179.469 176.870 0.021 0.000 1.073 851 L CA 1.985 56.838 54.840 0.022 0.000 0.762 851 L CB -1.379 40.689 42.059 0.016 0.000 0.889 851 L HN 0.060 nan 8.230 nan 0.000 0.433 852 S N -1.232 114.494 115.700 0.043 0.000 2.359 852 S HA -0.192 4.279 4.470 0.002 0.000 0.224 852 S C 1.990 176.597 174.600 0.012 0.000 1.035 852 S CA 1.652 59.876 58.200 0.039 0.000 1.018 852 S CB -0.507 62.732 63.200 0.065 0.000 0.876 852 S HN 0.364 nan 8.310 nan 0.000 0.448 853 L N 1.554 122.763 121.223 -0.024 0.000 2.027 853 L HA 0.043 4.384 4.340 0.002 0.000 0.206 853 L C 2.251 179.055 176.870 -0.111 0.000 1.074 853 L CA 1.918 56.675 54.840 -0.138 0.000 0.745 853 L CB -0.863 40.892 42.059 -0.506 0.000 0.898 853 L HN 0.283 nan 8.230 nan 0.000 0.433 854 M N -0.197 119.353 119.600 -0.083 0.000 2.082 854 M HA -0.196 4.285 4.480 0.002 0.000 0.258 854 M C 2.426 178.690 176.300 -0.061 0.000 1.069 854 M CA 1.942 57.205 55.300 -0.063 0.000 1.102 854 M CB -1.817 30.763 32.600 -0.033 0.000 1.336 854 M HN 0.468 nan 8.290 nan 0.000 0.404 855 A N 0.281 123.072 122.820 -0.048 0.000 1.851 855 A HA -0.098 4.223 4.320 0.002 0.000 0.216 855 A C 2.453 179.971 177.584 -0.109 0.000 1.195 855 A CA 2.764 54.765 52.037 -0.061 0.000 0.622 855 A CB -1.257 17.725 19.000 -0.030 0.000 0.831 855 A HN 0.499 nan 8.150 nan 0.000 0.444 856 A N -0.556 122.223 122.820 -0.068 0.000 1.927 856 A HA -0.160 4.161 4.320 0.002 0.000 0.220 856 A C 2.220 179.738 177.584 -0.110 0.000 1.185 856 A CA 1.810 53.811 52.037 -0.061 0.000 0.639 856 A CB -0.693 18.344 19.000 0.062 0.000 0.820 856 A HN 0.510 nan 8.150 nan 0.000 0.451 857 L N -1.191 119.979 121.223 -0.088 0.000 2.056 857 L HA -0.165 4.176 4.340 0.002 0.000 0.207 857 L C 3.119 179.931 176.870 -0.096 0.000 1.078 857 L CA 0.969 55.759 54.840 -0.082 0.000 0.749 857 L CB -0.510 41.502 42.059 -0.078 0.000 0.901 857 L HN 0.455 nan 8.230 nan 0.000 0.433 858 A N 0.023 122.778 122.820 -0.108 0.000 1.877 858 A HA -0.165 4.156 4.320 0.002 0.000 0.216 858 A C 2.425 179.920 177.584 -0.147 0.000 1.186 858 A CA 1.724 53.699 52.037 -0.103 0.000 0.620 858 A CB -0.762 18.186 19.000 -0.087 0.000 0.822 858 A HN 0.388 nan 8.150 nan 0.000 0.443 859 A N -1.699 120.959 122.820 -0.271 0.000 2.168 859 A HA 0.370 4.691 4.320 0.002 0.000 0.215 859 A C 1.746 179.133 177.584 -0.330 0.000 1.152 859 A CA 1.368 53.147 52.037 -0.431 0.000 0.716 859 A CB -1.055 17.376 19.000 -0.950 0.000 0.794 859 A HN 2.075 nan 8.150 nan 0.000 0.465 860 G N -1.337 107.351 108.800 -0.185 0.000 2.303 860 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 860 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 860 G C 0.102 175.117 174.900 0.191 0.000 1.106 860 G CA 0.493 45.593 45.100 0.000 0.000 0.900 860 G HN 0.813 nan 8.290 nan 0.000 0.495 861 H N -1.177 117.894 119.070 0.002 0.000 2.755 861 H HA 0.318 4.875 4.556 0.002 0.000 0.273 861 H C 2.498 177.852 175.328 0.043 0.000 1.055 861 H CA -0.307 55.753 56.048 0.019 0.000 1.191 861 H CB 0.608 30.384 29.762 0.023 0.000 1.536 861 H HN 0.358 nan 8.280 nan 0.000 0.529 862 L N 0.730 122.026 121.223 0.121 0.000 2.012 862 L HA -0.115 4.226 4.340 0.002 0.000 0.210 862 L C 1.109 178.015 176.870 0.060 0.000 1.073 862 L CA 1.188 56.057 54.840 0.049 0.000 0.748 862 L CB 0.079 42.068 42.059 -0.115 0.000 0.891 862 L HN 0.152 nan 8.230 nan 0.000 0.431 863 V N 0.008 119.940 119.914 0.031 0.000 3.219 863 V HA 0.027 4.148 4.120 0.002 0.000 0.377 863 V C 1.097 177.224 176.094 0.055 0.000 1.275 863 V CA 0.431 62.751 62.300 0.033 0.000 1.366 863 V CB -0.526 31.299 31.823 0.004 0.000 1.282 863 V HN 0.352 nan 8.190 nan 0.000 0.487 864 K N -0.093 120.356 120.400 0.080 0.000 2.585 864 K HA 0.105 4.426 4.320 0.002 0.000 0.198 864 K C 2.206 178.825 176.600 0.032 0.000 1.403 864 K CA 1.112 57.416 56.287 0.028 0.000 1.021 864 K CB 0.179 32.662 32.500 -0.028 0.000 1.558 864 K HN 0.525 nan 8.250 nan 0.000 0.524 865 S N 1.073 116.825 115.700 0.087 0.000 2.345 865 S HA -0.065 4.406 4.470 0.002 0.000 0.220 865 S C 1.130 175.739 174.600 0.015 0.000 1.031 865 S CA 0.777 59.003 58.200 0.044 0.000 0.996 865 S CB -0.656 62.589 63.200 0.074 0.000 0.882 865 S HN 0.232 nan 8.310 nan 0.000 0.445 866 H N 0.000 119.072 119.070 0.003 0.000 2.539 866 H HA 0.000 4.557 4.556 0.002 0.000 0.296 866 H CA 0.000 56.050 56.048 0.003 0.000 1.023 866 H CB 0.000 29.765 29.762 0.006 0.000 1.292 866 H HN 0.000 nan 8.280 nan 0.000 0.496