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_B 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 GHLVK 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 0.000 176.843 176.600 0.405 0.000 0.988 460 K CA 0.000 56.488 56.287 0.334 0.000 0.838 460 K CB 0.000 32.691 32.500 0.319 0.000 1.064 461 F N 2.646 122.589 119.950 -0.012 0.000 2.462 461 F HA 0.334 4.861 4.527 0.001 0.000 0.360 461 F C 0.935 176.729 175.800 -0.011 0.000 1.134 461 F CA -0.435 57.559 58.000 -0.010 0.000 1.148 461 F CB -0.854 38.141 39.000 -0.008 0.000 1.147 461 F HN 0.236 nan 8.300 nan 0.000 0.550 462 L N 0.956 122.276 121.223 0.163 0.000 2.786 462 L HA 0.589 4.929 4.340 0.000 0.000 0.221 462 L C 0.121 177.026 176.870 0.059 0.000 1.721 462 L CA -0.389 54.502 54.840 0.084 0.000 2.738 462 L CB 0.073 42.162 42.059 0.050 0.000 2.544 462 L HN 0.396 nan 8.230 nan 0.000 0.746 463 S N -1.727 113.991 115.700 0.030 0.000 2.572 463 S HA 0.345 4.815 4.470 0.000 0.000 0.274 463 S C -0.497 174.105 174.600 0.002 0.000 1.150 463 S CA -0.669 57.541 58.200 0.017 0.000 0.944 463 S CB 1.365 64.573 63.200 0.014 0.000 1.071 463 S HN 0.361 nan 8.310 nan 0.000 0.479 464 D N 2.707 123.104 120.400 -0.005 0.000 2.220 464 D HA -0.134 4.506 4.640 0.000 0.000 0.198 464 D C 2.126 178.417 176.300 -0.014 0.000 1.001 464 D CA 2.103 56.094 54.000 -0.015 0.000 0.875 464 D CB -0.421 40.369 40.800 -0.017 0.000 0.921 464 D HN 0.781 nan 8.370 nan 0.000 0.454 465 A N 0.788 123.602 122.820 -0.009 0.000 1.933 465 A HA -0.214 4.106 4.320 0.000 0.000 0.218 465 A C 1.984 179.561 177.584 -0.012 0.000 1.175 465 A CA 1.952 53.983 52.037 -0.010 0.000 0.628 465 A CB -0.351 18.646 19.000 -0.006 0.000 0.814 465 A HN 0.513 nan 8.150 nan 0.000 0.444 466 E N -0.992 119.202 120.200 -0.010 0.000 2.434 466 E HA 0.166 4.516 4.350 0.000 0.000 0.207 466 E C 1.516 178.106 176.600 -0.016 0.000 0.929 466 E CA 0.149 56.541 56.400 -0.014 0.000 1.001 466 E CB -0.293 29.400 29.700 -0.013 0.000 1.016 466 E HN 0.540 nan 8.360 nan 0.000 0.502 467 I N 1.382 121.945 120.570 -0.011 0.000 2.700 467 I HA -0.188 3.982 4.170 0.000 0.000 0.261 467 I C 2.223 178.329 176.117 -0.018 0.000 1.219 467 I CA 1.012 62.305 61.300 -0.011 0.000 1.463 467 I CB -0.246 37.748 38.000 -0.009 0.000 1.092 467 I HN 0.169 nan 8.210 nan 0.000 0.452 468 I N 0.215 120.773 120.570 -0.020 0.000 2.480 468 I HA -0.225 3.945 4.170 0.000 0.000 0.251 468 I C 2.661 178.766 176.117 -0.019 0.000 1.124 468 I CA 0.751 62.039 61.300 -0.021 0.000 1.444 468 I CB -0.110 37.876 38.000 -0.022 0.000 1.098 468 I HN 0.239 nan 8.210 nan 0.000 0.428 469 Q N 1.665 121.451 119.800 -0.022 0.000 2.002 469 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 469 Q C 2.034 178.014 176.000 -0.033 0.000 0.988 469 Q CA 2.109 57.896 55.803 -0.026 0.000 0.843 469 Q CB -0.630 28.088 28.738 -0.033 0.000 0.908 469 Q HN 0.303 nan 8.270 nan 0.000 0.420 470 L N -0.311 120.884 121.223 -0.048 0.000 2.010 470 L HA -0.248 4.092 4.340 0.000 0.000 0.219 470 L C 2.506 179.379 176.870 0.005 0.000 1.077 470 L CA 1.814 56.614 54.840 -0.065 0.000 0.773 470 L CB -1.381 40.647 42.059 -0.051 0.000 0.892 470 L HN 0.134 nan 8.230 nan 0.000 0.436 471 V N -0.261 119.655 119.914 0.003 0.000 2.282 471 V HA -0.318 3.802 4.120 0.000 0.000 0.249 471 V C 2.191 178.294 176.094 0.016 0.000 1.057 471 V CA 2.046 64.350 62.300 0.007 0.000 1.032 471 V CB -0.721 31.093 31.823 -0.015 0.000 0.645 471 V HN 0.556 nan 8.190 nan 0.000 0.447 472 N N 0.102 118.807 118.700 0.008 0.000 2.520 472 N HA -0.026 4.714 4.740 0.000 0.000 0.185 472 N C 1.378 176.909 175.510 0.035 0.000 1.068 472 N CA 1.112 54.169 53.050 0.012 0.000 0.911 472 N CB 0.042 38.529 38.487 0.000 0.000 0.961 472 N HN 0.519 nan 8.380 nan 0.000 0.446 473 A N 0.741 123.599 122.820 0.064 0.000 2.370 473 A HA 0.108 4.428 4.320 0.000 0.000 0.238 473 A C 0.827 178.560 177.584 0.249 0.000 1.289 473 A CA -0.130 51.998 52.037 0.152 0.000 0.885 473 A CB -0.088 18.963 19.000 0.084 0.000 0.961 473 A HN 0.153 nan 8.150 nan 0.000 0.499 474 K N -1.292 119.171 120.400 0.105 0.000 3.086 474 K HA -0.296 4.024 4.320 0.000 0.000 0.288 474 K C 0.350 176.960 176.600 0.016 0.000 1.127 474 K CA 1.402 57.711 56.287 0.037 0.000 0.854 474 K CB -1.474 31.028 32.500 0.002 0.000 1.213 474 K HN 0.729 nan 8.250 nan 0.000 0.456 475 H N -0.426 118.623 119.070 -0.035 0.000 2.561 475 H HA 0.164 4.720 4.556 -0.000 0.000 0.278 475 H C 0.337 175.634 175.328 -0.051 0.000 1.014 475 H CA 1.152 57.179 56.048 -0.035 0.000 1.211 475 H CB 0.117 29.864 29.762 -0.026 0.000 1.365 475 H HN 0.224 nan 8.280 nan 0.000 0.594 476 I N 0.817 121.401 120.570 0.023 0.000 2.644 476 I HA 0.272 4.442 4.170 0.000 0.000 0.291 476 I C -2.661 173.383 176.117 -0.121 0.000 1.180 476 I CA -2.209 59.060 61.300 -0.052 0.000 1.040 476 I CB 3.164 41.147 38.000 -0.028 0.000 1.255 476 I HN -0.201 nan 8.210 nan 0.000 0.422 477 P HA 0.263 nan 4.420 nan 0.000 0.297 477 P C 0.568 177.642 177.300 -0.376 0.000 1.331 477 P CA -0.336 62.527 63.100 -0.395 0.000 0.803 477 P CB 1.992 33.221 31.700 -0.784 0.000 0.929 478 A N 4.854 127.574 122.820 -0.167 0.000 1.969 478 A HA -0.261 4.059 4.320 0.000 0.000 0.223 478 A C 1.501 179.078 177.584 -0.012 0.000 1.218 478 A CA 2.216 54.219 52.037 -0.056 0.000 0.667 478 A CB -2.110 16.901 19.000 0.019 0.000 0.826 478 A HN 0.746 nan 8.150 nan 0.000 0.472 479 Y N -1.757 118.546 120.300 0.004 0.000 2.487 479 Y HA 0.451 5.004 4.550 0.005 0.000 0.339 479 Y C 1.089 176.998 175.900 0.016 0.000 1.191 479 Y CA 0.496 58.602 58.100 0.009 0.000 1.279 479 Y CB -0.350 38.116 38.460 0.010 0.000 1.122 479 Y HN 0.252 nan 8.280 nan 0.000 0.500 480 K N -0.324 120.039 120.400 -0.061 0.000 2.567 480 K HA 0.217 4.537 4.320 0.000 0.000 0.218 480 K C 1.404 177.998 176.600 -0.009 0.000 1.440 480 K CA 0.050 56.316 56.287 -0.035 0.000 0.995 480 K CB 0.227 32.638 32.500 -0.148 0.000 1.186 480 K HN 0.324 nan 8.250 nan 0.000 0.593 481 L N 1.965 123.174 121.223 -0.022 0.000 2.149 481 L HA -0.368 3.972 4.340 0.000 0.000 0.223 481 L C 2.008 178.888 176.870 0.016 0.000 1.089 481 L CA 1.582 56.415 54.840 -0.011 0.000 0.800 481 L CB -0.741 41.309 42.059 -0.015 0.000 0.897 481 L HN 0.272 nan 8.230 nan 0.000 0.443 482 E N 0.013 120.243 120.200 0.051 0.000 2.035 482 E HA -0.244 4.106 4.350 0.000 0.000 0.204 482 E C 2.086 178.727 176.600 0.069 0.000 1.025 482 E CA 2.234 58.693 56.400 0.098 0.000 0.835 482 E CB -1.141 28.645 29.700 0.143 0.000 0.764 482 E HN 0.669 nan 8.360 nan 0.000 0.457 483 T N 0.379 114.969 114.554 0.060 0.000 2.685 483 T HA -0.200 4.150 4.350 0.000 0.000 0.268 483 T C 2.024 176.740 174.700 0.028 0.000 1.034 483 T CA 1.528 63.654 62.100 0.045 0.000 1.149 483 T CB -0.468 68.422 68.868 0.038 0.000 0.860 483 T HN -0.069 nan 8.240 nan 0.000 0.449 484 L N 1.081 122.314 121.223 0.017 0.000 1.913 484 L HA 0.300 4.640 4.340 0.000 0.000 0.215 484 L C 1.493 178.370 176.870 0.011 0.000 1.117 484 L CA 0.847 55.695 54.840 0.014 0.000 0.798 484 L CB -0.895 41.167 42.059 0.006 0.000 0.893 484 L HN 0.232 nan 8.230 nan 0.000 0.440 485 I N 1.658 122.226 120.570 -0.004 0.000 3.262 485 I HA -0.107 4.063 4.170 0.000 0.000 0.319 485 I C 0.281 176.362 176.117 -0.059 0.000 1.159 485 I CA 0.103 61.383 61.300 -0.033 0.000 2.207 485 I CB -0.791 37.185 38.000 -0.040 0.000 1.674 485 I HN 0.245 nan 8.210 nan 0.000 1.058 486 E N 4.803 124.964 120.200 -0.065 0.000 1.881 486 E HA 0.110 4.460 4.350 0.000 0.000 0.264 486 E C -0.554 175.935 176.600 -0.185 0.000 1.243 486 E CA 0.315 56.648 56.400 -0.111 0.000 0.965 486 E CB -0.016 29.645 29.700 -0.065 0.000 1.055 486 E HN 0.468 nan 8.360 nan 0.000 0.412 487 T N 3.220 117.644 114.554 -0.217 0.000 3.842 487 T HA 0.008 4.358 4.350 0.000 0.000 0.160 487 T C 0.370 175.010 174.700 -0.099 0.000 0.497 487 T CA -0.398 61.582 62.100 -0.200 0.000 0.896 487 T CB -0.970 67.785 68.868 -0.189 0.000 1.381 487 T HN 0.673 nan 8.240 nan 0.000 0.522 488 H N 1.149 120.205 119.070 -0.023 0.000 2.266 488 H HA -0.310 4.247 4.556 0.002 0.000 0.274 488 H C 2.169 177.405 175.328 -0.153 0.000 1.140 488 H CA 2.524 58.548 56.048 -0.040 0.000 1.186 488 H CB 0.149 29.953 29.762 0.069 0.000 1.412 488 H HN 0.615 nan 8.280 nan 0.000 0.513 489 E N 0.560 120.781 120.200 0.035 0.000 2.171 489 E HA -0.254 4.096 4.350 0.000 0.000 0.197 489 E C 2.423 179.002 176.600 -0.035 0.000 0.997 489 E CA 1.141 57.508 56.400 -0.055 0.000 0.810 489 E CB -0.023 29.749 29.700 0.119 0.000 0.738 489 E HN 0.339 nan 8.360 nan 0.000 0.467 490 R N -0.537 119.946 120.500 -0.029 0.000 2.073 490 R HA -0.080 4.260 4.340 0.000 0.000 0.229 490 R C 2.366 178.626 176.300 -0.067 0.000 1.120 490 R CA 1.303 57.378 56.100 -0.042 0.000 0.967 490 R CB -0.454 29.804 30.300 -0.071 0.000 0.862 490 R HN 0.255 nan 8.270 nan 0.000 0.436 491 G N 0.336 109.099 108.800 -0.062 0.000 2.459 491 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 491 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 491 G C 1.404 176.247 174.900 -0.096 0.000 1.183 491 G CA 1.155 46.222 45.100 -0.054 0.000 0.776 491 G HN 0.218 nan 8.290 nan 0.000 0.552 492 V N 0.861 120.676 119.914 -0.164 0.000 2.255 492 V HA -0.229 3.891 4.120 0.000 0.000 0.247 492 V C 2.980 178.929 176.094 -0.241 0.000 1.051 492 V CA 2.357 64.522 62.300 -0.224 0.000 1.018 492 V CB -0.989 30.595 31.823 -0.398 0.000 0.641 492 V HN 0.488 nan 8.190 nan 0.000 0.445 493 S N -0.288 115.274 115.700 -0.230 0.000 2.368 493 S HA -0.246 4.224 4.470 0.000 0.000 0.226 493 S C 1.917 176.403 174.600 -0.189 0.000 1.044 493 S CA 2.333 60.380 58.200 -0.255 0.000 1.062 493 S CB -0.449 62.713 63.200 -0.062 0.000 0.931 493 S HN 0.500 nan 8.310 nan 0.000 0.440 494 I N 0.785 121.283 120.570 -0.119 0.000 2.179 494 I HA -0.179 3.991 4.170 0.000 0.000 0.242 494 I C 2.825 178.885 176.117 -0.095 0.000 1.088 494 I CA 1.615 62.862 61.300 -0.088 0.000 1.357 494 I CB -0.423 37.539 38.000 -0.062 0.000 1.051 494 I HN 0.331 nan 8.210 nan 0.000 0.409 495 R N 1.110 121.550 120.500 -0.100 0.000 2.105 495 R HA -0.191 4.149 4.340 0.000 0.000 0.239 495 R C 2.446 178.684 176.300 -0.103 0.000 1.135 495 R CA 1.504 57.554 56.100 -0.083 0.000 0.967 495 R CB -0.084 30.177 30.300 -0.065 0.000 0.861 495 R HN 0.281 nan 8.270 nan 0.000 0.442 496 R N -0.035 120.365 120.500 -0.168 0.000 2.070 496 R HA -0.155 4.185 4.340 0.000 0.000 0.233 496 R C 2.510 178.731 176.300 -0.130 0.000 1.137 496 R CA 2.079 58.069 56.100 -0.184 0.000 0.945 496 R CB -0.325 29.778 30.300 -0.328 0.000 0.845 496 R HN 0.380 nan 8.270 nan 0.000 0.430 497 Q N 0.635 120.359 119.800 -0.126 0.000 2.045 497 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 497 Q C 2.225 178.188 176.000 -0.061 0.000 0.991 497 Q CA 1.562 57.314 55.803 -0.085 0.000 0.851 497 Q CB -0.276 28.418 28.738 -0.074 0.000 0.911 497 Q HN 0.305 nan 8.270 nan 0.000 0.418 498 L N 0.031 121.220 121.223 -0.057 0.000 2.187 498 L HA -0.198 4.142 4.340 0.000 0.000 0.213 498 L C 2.155 179.005 176.870 -0.034 0.000 1.100 498 L CA 0.414 55.230 54.840 -0.039 0.000 0.765 498 L CB -0.166 41.872 42.059 -0.035 0.000 0.904 498 L HN 0.265 nan 8.230 nan 0.000 0.437 499 L N -1.604 119.594 121.223 -0.043 0.000 2.202 499 L HA -0.026 4.314 4.340 0.000 0.000 0.205 499 L C 2.528 179.377 176.870 -0.034 0.000 1.083 499 L CA 1.381 56.200 54.840 -0.034 0.000 0.790 499 L CB -0.328 41.708 42.059 -0.039 0.000 0.942 499 L HN 0.069 nan 8.230 nan 0.000 0.452 500 S N 0.812 116.485 115.700 -0.045 0.000 2.374 500 S HA -0.280 4.190 4.470 0.000 0.000 0.227 500 S C 1.756 176.338 174.600 -0.030 0.000 1.037 500 S CA 1.923 60.098 58.200 -0.042 0.000 1.024 500 S CB -0.518 62.652 63.200 -0.050 0.000 0.861 500 S HN 0.657 nan 8.310 nan 0.000 0.456 501 K N 1.894 122.277 120.400 -0.028 0.000 2.063 501 K HA -0.088 4.233 4.320 0.000 0.000 0.208 501 K C 1.714 178.305 176.600 -0.016 0.000 1.048 501 K CA 1.402 57.676 56.287 -0.021 0.000 0.928 501 K CB -0.309 32.179 32.500 -0.020 0.000 0.713 501 K HN 0.210 nan 8.250 nan 0.000 0.442 502 K N 0.783 121.174 120.400 -0.015 0.000 2.365 502 K HA 0.087 4.407 4.320 0.000 0.000 0.199 502 K C 0.398 176.992 176.600 -0.010 0.000 1.045 502 K CA 0.294 56.575 56.287 -0.010 0.000 0.962 502 K CB -0.141 32.355 32.500 -0.006 0.000 0.759 502 K HN 0.124 nan 8.250 nan 0.000 0.469 503 L N 1.246 122.461 121.223 -0.014 0.000 2.395 503 L HA 0.029 4.369 4.340 0.000 0.000 0.269 503 L C 1.669 178.532 176.870 -0.011 0.000 1.133 503 L CA -0.360 54.472 54.840 -0.013 0.000 0.812 503 L CB 1.368 43.416 42.059 -0.017 0.000 1.125 503 L HN 0.129 nan 8.230 nan 0.000 0.452 504 S N 0.086 115.781 115.700 -0.008 0.000 2.447 504 S HA -0.089 4.381 4.470 0.000 0.000 0.233 504 S C 0.766 175.361 174.600 -0.008 0.000 1.006 504 S CA 0.644 58.840 58.200 -0.007 0.000 0.957 504 S CB -0.018 63.180 63.200 -0.004 0.000 0.773 504 S HN 0.622 nan 8.310 nan 0.000 0.507 505 E N 1.424 121.618 120.200 -0.010 0.000 2.795 505 E HA 0.425 4.775 4.350 0.000 0.000 0.226 505 E C -2.367 174.222 176.600 -0.019 0.000 1.088 505 E CA -2.957 53.435 56.400 -0.013 0.000 0.812 505 E CB 1.098 30.793 29.700 -0.009 0.000 1.328 505 E HN 0.047 nan 8.360 nan 0.000 0.410 506 P HA -0.210 nan 4.420 nan 0.000 0.219 506 P C 0.584 177.861 177.300 -0.037 0.000 1.149 506 P CA 1.578 64.661 63.100 -0.028 0.000 0.835 506 P CB 0.291 31.976 31.700 -0.025 0.000 0.778 507 S N -2.964 112.712 115.700 -0.040 0.000 2.601 507 S HA 0.147 4.617 4.470 0.000 0.000 0.244 507 S C 1.492 176.055 174.600 -0.061 0.000 1.001 507 S CA 0.137 58.303 58.200 -0.058 0.000 0.984 507 S CB -0.811 62.348 63.200 -0.067 0.000 0.842 507 S HN 0.150 nan 8.310 nan 0.000 0.474 508 S N 1.828 117.505 115.700 -0.038 0.000 2.442 508 S HA 0.055 4.525 4.470 0.000 0.000 0.236 508 S C 1.364 175.951 174.600 -0.021 0.000 1.007 508 S CA 0.471 58.658 58.200 -0.022 0.000 0.965 508 S CB -0.806 62.388 63.200 -0.010 0.000 0.773 508 S HN 0.591 nan 8.310 nan 0.000 0.504 509 L N 1.114 122.314 121.223 -0.038 0.000 2.645 509 L HA 0.166 4.506 4.340 0.000 0.000 0.235 509 L C 2.649 179.491 176.870 -0.048 0.000 1.150 509 L CA 0.090 54.910 54.840 -0.033 0.000 0.911 509 L CB -0.481 41.547 42.059 -0.051 0.000 1.077 509 L HN 0.435 nan 8.230 nan 0.000 0.438 510 Q N 0.349 120.084 119.800 -0.109 0.000 2.096 510 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 510 Q C 0.901 176.742 176.000 -0.265 0.000 0.993 510 Q CA 2.003 57.656 55.803 -0.249 0.000 0.862 510 Q CB 0.012 28.492 28.738 -0.431 0.000 0.915 510 Q HN 0.496 nan 8.270 nan 0.000 0.416 511 Y N -0.322 119.980 120.300 0.003 0.000 2.532 511 Y HA 0.263 4.812 4.550 -0.002 0.000 0.283 511 Y C 0.066 175.950 175.900 -0.027 0.000 1.181 511 Y CA -0.180 57.916 58.100 -0.006 0.000 1.256 511 Y CB 0.310 38.765 38.460 -0.009 0.000 1.112 511 Y HN 0.086 nan 8.280 nan 0.000 0.521 512 L N 3.437 124.719 121.223 0.099 0.000 2.282 512 L HA 0.383 4.723 4.340 0.000 0.000 0.287 512 L C -2.350 174.516 176.870 -0.007 0.000 1.075 512 L CA -1.937 52.911 54.840 0.014 0.000 0.839 512 L CB 0.778 42.837 42.059 0.001 0.000 1.219 512 L HN -0.031 nan 8.230 nan 0.000 0.434 513 P HA -0.025 nan 4.420 nan 0.000 0.271 513 P C -0.878 176.219 177.300 -0.337 0.000 1.233 513 P CA 0.493 63.360 63.100 -0.389 0.000 0.795 513 P CB 0.287 31.451 31.700 -0.894 0.000 0.936 514 Y N -3.886 116.272 120.300 -0.236 0.000 2.919 514 Y HA 0.207 4.757 4.550 -0.001 0.000 0.339 514 Y C -0.022 176.144 175.900 0.443 0.000 0.897 514 Y CA -0.461 57.737 58.100 0.163 0.000 0.902 514 Y CB -0.435 38.082 38.460 0.095 0.000 1.387 514 Y HN 0.002 nan 8.280 nan 0.000 0.528 515 R N 3.442 123.657 120.500 -0.475 0.000 2.490 515 R HA 0.175 4.515 4.340 0.000 0.000 0.280 515 R C -0.289 176.096 176.300 0.141 0.000 1.077 515 R CA 0.558 56.504 56.100 -0.257 0.000 1.065 515 R CB 0.137 30.162 30.300 -0.458 0.000 1.003 515 R HN 0.404 nan 8.270 nan 0.000 0.470 516 D N -0.021 120.486 120.400 0.178 0.000 3.059 516 D HA -0.251 4.389 4.640 0.000 0.000 0.220 516 D C -0.552 175.860 176.300 0.187 0.000 1.169 516 D CA 1.286 55.383 54.000 0.161 0.000 0.902 516 D CB -1.064 39.787 40.800 0.086 0.000 1.116 516 D HN 0.483 nan 8.370 nan 0.000 0.417 517 Y N 1.765 122.148 120.300 0.139 0.000 2.310 517 Y HA 0.320 4.871 4.550 0.002 0.000 0.326 517 Y C 0.847 176.660 175.900 -0.145 0.000 1.151 517 Y CA -0.984 57.021 58.100 -0.158 0.000 1.195 517 Y CB 0.798 39.019 38.460 -0.398 0.000 1.210 517 Y HN -0.257 nan 8.280 nan 0.000 0.483 518 N N 4.561 122.766 118.700 -0.824 0.000 3.167 518 N HA -0.076 4.665 4.740 0.000 0.000 0.318 518 N C 0.138 175.377 175.510 -0.452 0.000 1.268 518 N CA 0.384 53.135 53.050 -0.497 0.000 1.197 518 N CB -0.918 37.312 38.487 -0.429 0.000 1.464 518 N HN 0.677 nan 8.380 nan 0.000 0.555 519 Y N -0.406 119.802 120.300 -0.153 0.000 2.491 519 Y HA -0.327 4.222 4.550 -0.002 0.000 0.280 519 Y C 2.555 178.303 175.900 -0.252 0.000 1.177 519 Y CA 1.220 59.261 58.100 -0.100 0.000 1.366 519 Y CB -0.784 37.669 38.460 -0.011 0.000 0.966 519 Y HN 0.430 nan 8.280 nan 0.000 0.573 520 S N 0.348 116.084 115.700 0.060 0.000 2.369 520 S HA -0.274 4.196 4.470 0.000 0.000 0.225 520 S C 1.864 176.459 174.600 -0.009 0.000 1.043 520 S CA 1.897 60.180 58.200 0.139 0.000 1.074 520 S CB -1.017 62.267 63.200 0.139 0.000 0.962 520 S HN 0.565 nan 8.310 nan 0.000 0.433 521 L N 0.915 122.100 121.223 -0.063 0.000 2.179 521 L HA 0.030 4.370 4.340 0.000 0.000 0.208 521 L C 2.724 179.562 176.870 -0.054 0.000 1.096 521 L CA 0.564 55.369 54.840 -0.058 0.000 0.779 521 L CB -0.662 41.348 42.059 -0.082 0.000 0.922 521 L HN 0.246 nan 8.230 nan 0.000 0.443 522 V N -0.860 119.013 119.914 -0.068 0.000 2.244 522 V HA -0.173 3.947 4.120 0.000 0.000 0.244 522 V C 1.536 177.628 176.094 -0.003 0.000 1.042 522 V CA 0.877 63.176 62.300 -0.001 0.000 1.006 522 V CB -0.426 31.445 31.823 0.081 0.000 0.641 522 V HN 0.291 nan 8.190 nan 0.000 0.446 523 M N 0.697 120.260 119.600 -0.061 0.000 2.255 523 M HA 0.156 4.636 4.480 0.000 0.000 0.356 523 M C 1.299 177.590 176.300 -0.014 0.000 1.338 523 M CA 1.192 56.450 55.300 -0.069 0.000 0.962 523 M CB -1.884 30.552 32.600 -0.273 0.000 1.877 523 M HN 0.570 nan 8.290 nan 0.000 0.463 524 G N 2.622 111.435 108.800 0.022 0.000 2.272 524 G HA2 0.015 3.975 3.960 0.000 0.000 0.280 524 G HA3 0.015 3.975 3.960 0.000 0.000 0.280 524 G C 0.466 175.380 174.900 0.023 0.000 1.067 524 G CA 0.537 45.656 45.100 0.033 0.000 0.902 524 G HN 1.472 nan 8.290 nan 0.000 0.500 525 A N -3.436 119.395 122.820 0.019 0.000 2.509 525 A HA 0.376 4.696 4.320 0.000 0.000 0.157 525 A C 1.238 178.830 177.584 0.013 0.000 1.886 525 A CA 1.371 53.416 52.037 0.013 0.000 1.223 525 A CB -0.343 18.662 19.000 0.008 0.000 1.330 525 A HN 1.149 nan 8.150 nan 0.000 0.381 526 C N -1.153 118.159 119.300 0.021 0.000 4.304 526 C HA 0.606 5.066 4.460 0.000 0.000 0.455 526 C C 0.334 175.345 174.990 0.036 0.000 1.625 526 C CA 0.137 59.170 59.018 0.026 0.000 2.132 526 C CB -0.243 27.516 27.740 0.031 0.000 3.225 526 C HN 0.759 nan 8.230 nan 0.000 0.669 527 C N 1.332 120.657 119.300 0.043 0.000 3.241 527 C HA 0.615 5.075 4.460 0.000 0.000 0.348 527 C C -1.813 173.207 174.990 0.051 0.000 1.180 527 C CA -0.153 58.896 59.018 0.051 0.000 1.273 527 C CB 1.211 28.997 27.740 0.077 0.000 1.620 527 C HN 0.519 nan 8.230 nan 0.000 0.510 528 E N 1.661 121.884 120.200 0.039 0.000 2.281 528 E HA 0.505 4.855 4.350 0.000 0.000 0.262 528 E C 0.003 176.632 176.600 0.050 0.000 0.933 528 E CA -0.433 55.989 56.400 0.037 0.000 0.809 528 E CB 0.594 30.288 29.700 -0.010 0.000 1.242 528 E HN 0.586 nan 8.360 nan 0.000 0.418 529 N N 0.059 118.805 118.700 0.076 0.000 2.716 529 N HA -0.156 4.584 4.740 0.000 0.000 0.250 529 N C -0.935 174.614 175.510 0.065 0.000 1.033 529 N CA 0.351 53.451 53.050 0.083 0.000 0.727 529 N CB -0.913 37.614 38.487 0.067 0.000 0.950 529 N HN 0.242 nan 8.380 nan 0.000 0.541 530 V N 1.315 121.278 119.914 0.081 0.000 2.788 530 V HA -0.015 4.105 4.120 0.000 0.000 0.307 530 V C 1.854 177.985 176.094 0.062 0.000 1.069 530 V CA 0.911 63.278 62.300 0.112 0.000 1.173 530 V CB 0.793 32.737 31.823 0.202 0.000 0.925 530 V HN 0.382 nan 8.190 nan 0.000 0.492 531 I N 0.786 121.400 120.570 0.075 0.000 4.050 531 I HA 0.742 4.912 4.170 0.000 0.000 0.328 531 I C 0.381 176.521 176.117 0.038 0.000 1.439 531 I CA 0.237 61.534 61.300 -0.004 0.000 1.099 531 I CB 0.636 38.614 38.000 -0.037 0.000 1.469 531 I HN 0.812 nan 8.210 nan 0.000 0.572 532 G N 1.722 110.647 108.800 0.209 0.000 2.320 532 G HA2 0.208 4.168 3.960 0.000 0.000 0.274 532 G HA3 0.208 4.168 3.960 0.000 0.000 0.274 532 G C -1.928 173.088 174.900 0.192 0.000 1.324 532 G CA -0.210 45.047 45.100 0.261 0.000 0.957 532 G HN 0.507 nan 8.290 nan 0.000 0.481 533 Y N -2.290 118.022 120.300 0.020 0.000 2.588 533 Y HA 0.884 5.433 4.550 -0.002 0.000 0.343 533 Y C -0.521 175.314 175.900 -0.108 0.000 1.065 533 Y CA -2.017 55.977 58.100 -0.177 0.000 1.038 533 Y CB 1.962 40.078 38.460 -0.572 0.000 1.297 533 Y HN 0.769 nan 8.280 nan 0.000 0.467 534 M N 3.797 123.460 119.600 0.105 0.000 2.101 534 M HA 0.593 5.073 4.480 0.000 0.000 0.340 534 M C -2.952 173.421 176.300 0.122 0.000 1.057 534 M CA -2.430 52.910 55.300 0.066 0.000 0.984 534 M CB 1.092 33.709 32.600 0.027 0.000 1.560 534 M HN 0.493 nan 8.290 nan 0.000 0.435 535 P HA 0.314 nan 4.420 nan 0.000 0.281 535 P C -1.269 176.060 177.300 0.048 0.000 1.286 535 P CA -0.177 62.989 63.100 0.111 0.000 0.772 535 P CB 0.272 32.050 31.700 0.130 0.000 0.862 536 I N 5.481 126.070 120.570 0.032 0.000 2.355 536 I HA 0.289 4.459 4.170 0.000 0.000 0.288 536 I C -2.135 173.991 176.117 0.014 0.000 0.999 536 I CA -3.321 57.990 61.300 0.018 0.000 1.163 536 I CB 0.899 38.908 38.000 0.015 0.000 1.316 536 I HN 0.123 nan 8.210 nan 0.000 0.454 537 P HA 0.025 nan 4.420 nan 0.000 0.263 537 P C -0.525 176.780 177.300 0.008 0.000 1.175 537 P CA 0.149 63.254 63.100 0.008 0.000 0.761 537 P CB 0.523 32.226 31.700 0.005 0.000 0.794 538 V N 3.823 123.741 119.914 0.007 0.000 2.350 538 V HA 0.572 4.692 4.120 0.000 0.000 0.285 538 V C 0.845 176.944 176.094 0.008 0.000 1.014 538 V CA -0.301 62.003 62.300 0.008 0.000 0.831 538 V CB 1.282 33.109 31.823 0.006 0.000 1.000 538 V HN 0.740 nan 8.190 nan 0.000 0.433 539 G N 2.660 111.465 108.800 0.009 0.000 2.552 539 G HA2 0.688 4.648 3.960 0.000 0.000 0.318 539 G HA3 0.688 4.648 3.960 0.000 0.000 0.318 539 G C -1.135 173.773 174.900 0.013 0.000 1.240 539 G CA -0.670 44.437 45.100 0.010 0.000 1.002 539 G HN 0.684 nan 8.290 nan 0.000 0.493 540 V N -0.947 118.976 119.914 0.015 0.000 2.841 540 V HA 0.826 4.946 4.120 0.000 0.000 0.310 540 V C -0.660 175.447 176.094 0.022 0.000 1.090 540 V CA -0.258 62.054 62.300 0.020 0.000 0.930 540 V CB 1.693 33.529 31.823 0.021 0.000 1.014 540 V HN 1.459 nan 8.190 nan 0.000 0.425 541 A N 3.900 126.736 122.820 0.028 0.000 2.414 541 A HA 1.074 5.394 4.320 0.000 0.000 0.306 541 A C 0.089 177.698 177.584 0.041 0.000 1.054 541 A CA 0.119 52.174 52.037 0.030 0.000 0.724 541 A CB 1.677 20.693 19.000 0.026 0.000 1.267 541 A HN 2.478 nan 8.150 nan 0.000 0.418 542 G N 0.975 109.798 108.800 0.040 0.000 2.340 542 G HA2 0.378 4.338 3.960 0.000 0.000 0.282 542 G HA3 0.378 4.338 3.960 0.000 0.000 0.282 542 G C -3.244 171.677 174.900 0.035 0.000 1.312 542 G CA -0.123 45.006 45.100 0.048 0.000 0.942 542 G HN 0.881 nan 8.290 nan 0.000 0.495 543 P HA 0.450 nan 4.420 nan 0.000 0.269 543 P C -0.717 176.624 177.300 0.070 0.000 1.215 543 P CA -0.196 62.932 63.100 0.046 0.000 0.780 543 P CB 1.423 33.132 31.700 0.015 0.000 0.898 544 L N 3.497 124.794 121.223 0.124 0.000 2.262 544 L HA 0.293 4.633 4.340 0.000 0.000 0.288 544 L C -0.623 176.348 176.870 0.169 0.000 1.035 544 L CA -0.540 54.387 54.840 0.145 0.000 0.820 544 L CB -0.060 42.108 42.059 0.182 0.000 1.204 544 L HN 0.335 nan 8.230 nan 0.000 0.424 545 C N 6.390 125.750 119.300 0.100 0.000 2.311 545 C HA 0.499 4.959 4.460 0.000 0.000 0.357 545 C C 0.046 175.101 174.990 0.108 0.000 1.086 545 C CA -0.679 58.387 59.018 0.079 0.000 1.486 545 C CB -1.382 26.383 27.740 0.042 0.000 1.974 545 C HN 0.680 nan 8.230 nan 0.000 0.508 546 L N 3.788 125.120 121.223 0.182 0.000 2.356 546 L HA 0.492 4.832 4.340 0.000 0.000 0.277 546 L C -0.103 176.882 176.870 0.192 0.000 0.996 546 L CA 0.523 55.476 54.840 0.188 0.000 0.822 546 L CB 0.872 43.068 42.059 0.228 0.000 1.256 546 L HN 0.610 nan 8.230 nan 0.000 0.413 547 D N 4.041 124.511 120.400 0.116 0.000 2.686 547 D HA -0.248 4.392 4.640 0.000 0.000 0.235 547 D C 0.015 176.360 176.300 0.076 0.000 1.160 547 D CA 1.366 55.423 54.000 0.094 0.000 0.645 547 D CB -0.569 40.297 40.800 0.110 0.000 1.039 547 D HN 0.954 nan 8.370 nan 0.000 0.423 548 E N -1.497 118.734 120.200 0.050 0.000 2.389 548 E HA -0.280 4.070 4.350 0.000 0.000 0.243 548 E C -0.009 176.580 176.600 -0.017 0.000 1.154 548 E CA 1.146 57.556 56.400 0.017 0.000 0.723 548 E CB -0.429 29.278 29.700 0.013 0.000 1.261 548 E HN 0.540 nan 8.360 nan 0.000 0.390 549 K N -0.255 120.124 120.400 -0.035 0.000 2.522 549 K HA 0.545 4.865 4.320 0.000 0.000 0.275 549 K C -0.833 175.618 176.600 -0.249 0.000 1.006 549 K CA -0.892 55.275 56.287 -0.200 0.000 0.890 549 K CB 1.922 34.227 32.500 -0.324 0.000 1.475 549 K HN -0.046 nan 8.250 nan 0.000 0.441 550 E N 0.867 120.800 120.200 -0.445 0.000 2.234 550 E HA 0.429 4.779 4.350 0.000 0.000 0.266 550 E C -1.555 174.756 176.600 -0.482 0.000 0.877 550 E CA -0.553 55.678 56.400 -0.283 0.000 0.758 550 E CB 1.421 31.035 29.700 -0.142 0.000 1.170 550 E HN 0.220 nan 8.360 nan 0.000 0.415 551 F N 1.186 121.137 119.950 0.002 0.000 2.532 551 F HA 0.316 4.843 4.527 0.002 0.000 0.321 551 F C 0.113 175.914 175.800 0.002 0.000 1.089 551 F CA -1.040 56.961 58.000 0.001 0.000 0.926 551 F CB 1.719 40.720 39.000 0.002 0.000 1.168 551 F HN 0.129 nan 8.300 nan 0.000 0.459 552 Q N 2.714 122.622 119.800 0.180 0.000 2.465 552 Q HA 0.320 4.660 4.340 0.000 0.000 0.237 552 Q C -0.685 175.379 176.000 0.107 0.000 1.051 552 Q CA -0.436 55.430 55.803 0.104 0.000 0.874 552 Q CB 1.531 30.305 28.738 0.059 0.000 1.207 552 Q HN 0.397 nan 8.270 nan 0.000 0.508 553 V N 6.322 126.292 119.914 0.092 0.000 2.439 553 V HA 0.185 4.305 4.120 0.000 0.000 0.271 553 V C -1.836 174.279 176.094 0.036 0.000 1.040 553 V CA -1.163 61.171 62.300 0.057 0.000 1.002 553 V CB 0.790 32.634 31.823 0.036 0.000 1.000 553 V HN 0.510 nan 8.190 nan 0.000 0.477 554 P HA 0.382 nan 4.420 nan 0.000 0.285 554 P C -0.992 176.319 177.300 0.017 0.000 1.259 554 P CA -0.412 62.701 63.100 0.021 0.000 0.794 554 P CB 1.072 32.782 31.700 0.018 0.000 0.940 555 M N 2.405 122.013 119.600 0.014 0.000 2.106 555 M HA 0.411 4.891 4.480 0.000 0.000 0.288 555 M C -0.322 175.985 176.300 0.011 0.000 0.941 555 M CA -0.714 54.593 55.300 0.012 0.000 0.934 555 M CB 2.437 35.040 32.600 0.004 0.000 1.551 555 M HN 0.277 nan 8.290 nan 0.000 0.437 556 A N 2.723 125.552 122.820 0.015 0.000 2.376 556 A HA 0.615 4.935 4.320 0.000 0.000 0.298 556 A C 0.045 177.635 177.584 0.010 0.000 1.271 556 A CA 0.038 52.083 52.037 0.013 0.000 0.926 556 A CB 0.208 19.218 19.000 0.017 0.000 1.141 556 A HN 0.783 nan 8.150 nan 0.000 0.539 557 T N 0.134 114.692 114.554 0.007 0.000 2.812 557 T HA 0.578 4.928 4.350 0.000 0.000 0.294 557 T C 0.316 175.018 174.700 0.004 0.000 1.159 557 T CA 0.452 62.554 62.100 0.003 0.000 1.008 557 T CB 1.970 70.838 68.868 -0.000 0.000 1.289 557 T HN 0.454 nan 8.240 nan 0.000 0.514 558 T N 0.617 115.173 114.554 0.003 0.000 3.144 558 T HA 0.318 4.668 4.350 0.000 0.000 0.290 558 T C -0.345 174.357 174.700 0.003 0.000 0.966 558 T CA -0.166 61.935 62.100 0.002 0.000 0.907 558 T CB -0.164 68.705 68.868 0.001 0.000 1.152 558 T HN 0.561 nan 8.240 nan 0.000 0.532 559 E N 0.982 121.185 120.200 0.005 0.000 2.081 559 E HA 0.548 4.898 4.350 0.000 0.000 0.276 559 E C 0.453 177.061 176.600 0.013 0.000 0.950 559 E CA -0.671 55.735 56.400 0.009 0.000 0.776 559 E CB 0.843 30.551 29.700 0.013 0.000 1.094 559 E HN 0.407 nan 8.360 nan 0.000 0.402 560 G N 2.533 111.340 108.800 0.010 0.000 2.380 560 G HA2 0.096 4.057 3.960 0.000 0.000 0.242 560 G HA3 0.096 4.057 3.960 0.000 0.000 0.242 560 G C 0.564 175.475 174.900 0.018 0.000 1.298 560 G CA 0.092 45.199 45.100 0.011 0.000 0.878 560 G HN 0.944 nan 8.290 nan 0.000 0.542 561 C N 0.933 120.245 119.300 0.019 0.000 5.851 561 C HA -0.209 4.251 4.460 0.000 0.000 0.284 561 C C 2.360 177.376 174.990 0.043 0.000 2.047 561 C CA 0.561 59.595 59.018 0.027 0.000 1.805 561 C CB -1.923 25.833 27.740 0.027 0.000 2.836 561 C HN 0.829 nan 8.230 nan 0.000 0.468 562 L N 1.831 123.081 121.223 0.045 0.000 1.990 562 L HA -0.113 4.227 4.340 0.000 0.000 0.213 562 L C 2.315 179.207 176.870 0.037 0.000 1.072 562 L CA 2.847 57.719 54.840 0.053 0.000 0.755 562 L CB -0.597 41.478 42.059 0.026 0.000 0.889 562 L HN 0.401 nan 8.230 nan 0.000 0.432 563 V N -0.132 119.796 119.914 0.023 0.000 2.307 563 V HA -0.244 3.876 4.120 0.000 0.000 0.245 563 V C 2.785 178.895 176.094 0.025 0.000 1.045 563 V CA 1.523 63.834 62.300 0.019 0.000 1.024 563 V CB -1.546 30.286 31.823 0.014 0.000 0.651 563 V HN 0.601 nan 8.190 nan 0.000 0.449 564 A N -0.298 122.537 122.820 0.026 0.000 1.883 564 A HA -0.280 4.040 4.320 0.000 0.000 0.217 564 A C 2.582 180.187 177.584 0.034 0.000 1.186 564 A CA 2.514 54.566 52.037 0.025 0.000 0.624 564 A CB -0.914 18.098 19.000 0.021 0.000 0.822 564 A HN 0.485 nan 8.150 nan 0.000 0.444 565 S N -1.131 114.597 115.700 0.047 0.000 2.356 565 S HA -0.138 4.332 4.470 0.000 0.000 0.223 565 S C 2.041 176.680 174.600 0.065 0.000 1.032 565 S CA 2.159 60.397 58.200 0.063 0.000 1.005 565 S CB -0.635 62.622 63.200 0.095 0.000 0.867 565 S HN 0.633 nan 8.310 nan 0.000 0.449 566 T N 1.792 116.381 114.554 0.059 0.000 2.833 566 T HA -0.061 4.290 4.350 0.000 0.000 0.269 566 T C 1.714 176.436 174.700 0.036 0.000 1.054 566 T CA 1.321 63.447 62.100 0.043 0.000 1.135 566 T CB -0.570 68.309 68.868 0.018 0.000 0.869 566 T HN 0.559 nan 8.240 nan 0.000 0.466 567 N N 0.601 119.321 118.700 0.033 0.000 2.062 567 N HA -0.100 4.640 4.740 0.000 0.000 0.191 567 N C 2.268 177.796 175.510 0.030 0.000 1.042 567 N CA 0.573 53.641 53.050 0.029 0.000 0.845 567 N CB -0.018 38.484 38.487 0.025 0.000 1.024 567 N HN 0.141 nan 8.380 nan 0.000 0.424 568 R N 0.561 121.080 120.500 0.031 0.000 2.117 568 R HA -0.134 4.206 4.340 0.000 0.000 0.243 568 R C 1.994 178.313 176.300 0.031 0.000 1.143 568 R CA 1.770 57.888 56.100 0.030 0.000 0.968 568 R CB -0.588 29.732 30.300 0.034 0.000 0.863 568 R HN 0.303 nan 8.270 nan 0.000 0.444 569 G N -0.077 108.744 108.800 0.035 0.000 2.403 569 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 569 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 569 G C 1.637 176.554 174.900 0.027 0.000 1.154 569 G CA 0.746 45.866 45.100 0.033 0.000 0.784 569 G HN 0.406 nan 8.290 nan 0.000 0.538 570 C N 0.030 119.347 119.300 0.030 0.000 2.422 570 C HA 0.068 4.528 4.460 0.000 0.000 0.279 570 C C 2.825 177.832 174.990 0.028 0.000 1.305 570 C CA 0.797 59.834 59.018 0.032 0.000 1.757 570 C CB -0.631 27.132 27.740 0.037 0.000 1.962 570 C HN 0.465 nan 8.230 nan 0.000 0.499 571 R N 2.116 122.631 120.500 0.025 0.000 2.070 571 R HA -0.066 4.274 4.340 0.000 0.000 0.233 571 R C 2.222 178.533 176.300 0.019 0.000 1.137 571 R CA 2.345 58.458 56.100 0.022 0.000 0.945 571 R CB -1.101 29.211 30.300 0.021 0.000 0.845 571 R HN 0.400 nan 8.270 nan 0.000 0.430 572 A N 0.542 123.373 122.820 0.019 0.000 1.917 572 A HA -0.154 4.166 4.320 0.000 0.000 0.219 572 A C 2.375 179.968 177.584 0.014 0.000 1.182 572 A CA 1.924 53.970 52.037 0.016 0.000 0.633 572 A CB -0.724 18.284 19.000 0.013 0.000 0.819 572 A HN 0.419 nan 8.150 nan 0.000 0.448 573 I N -0.654 119.925 120.570 0.015 0.000 2.252 573 I HA -0.155 4.015 4.170 0.000 0.000 0.245 573 I C 2.702 178.831 176.117 0.020 0.000 1.102 573 I CA 0.992 62.302 61.300 0.015 0.000 1.385 573 I CB -0.743 37.267 38.000 0.017 0.000 1.064 573 I HN 0.396 nan 8.210 nan 0.000 0.414 574 G N 1.482 110.295 108.800 0.022 0.000 2.421 574 G HA2 -0.169 3.792 3.960 0.000 0.000 0.216 574 G HA3 -0.169 3.792 3.960 0.000 0.000 0.216 574 G C 1.542 176.452 174.900 0.017 0.000 1.171 574 G CA 0.356 45.468 45.100 0.021 0.000 0.775 574 G HN 0.299 nan 8.290 nan 0.000 0.543 575 L N 1.363 122.596 121.223 0.016 0.000 2.675 575 L HA 0.195 4.535 4.340 0.000 0.000 0.239 575 L C 2.148 179.028 176.870 0.016 0.000 1.151 575 L CA 0.263 55.111 54.840 0.014 0.000 0.905 575 L CB 0.072 42.139 42.059 0.014 0.000 1.057 575 L HN 0.315 nan 8.230 nan 0.000 0.435 576 G N -1.566 107.244 108.800 0.017 0.000 3.519 576 G HA2 0.374 4.334 3.960 0.000 0.000 0.269 576 G HA3 0.374 4.334 3.960 0.000 0.000 0.269 576 G C 1.106 176.020 174.900 0.023 0.000 1.028 576 G CA 0.411 45.522 45.100 0.019 0.000 0.809 576 G HN 0.360 nan 8.290 nan 0.000 0.521 577 G N -1.113 107.699 108.800 0.021 0.000 2.175 577 G HA2 0.287 4.247 3.960 0.000 0.000 0.244 577 G HA3 0.287 4.247 3.960 0.000 0.000 0.244 577 G C 1.031 175.946 174.900 0.025 0.000 0.982 577 G CA 0.595 45.709 45.100 0.022 0.000 0.641 577 G HN 2.168 nan 8.290 nan 0.000 0.527 578 G N -1.108 107.707 108.800 0.026 0.000 2.757 578 G HA2 0.479 4.439 3.960 0.000 0.000 0.638 578 G HA3 0.479 4.439 3.960 0.000 0.000 0.638 578 G C 0.026 174.945 174.900 0.031 0.000 1.344 578 G CA 0.825 45.944 45.100 0.031 0.000 0.855 578 G HN 2.270 nan 8.290 nan 0.000 0.537 579 A N -0.553 122.290 122.820 0.038 0.000 2.354 579 A HA 0.963 5.283 4.320 0.000 0.000 0.321 579 A C 0.194 177.803 177.584 0.041 0.000 1.125 579 A CA 0.488 52.543 52.037 0.030 0.000 0.799 579 A CB 1.835 20.846 19.000 0.020 0.000 1.293 579 A HN 1.877 nan 8.150 nan 0.000 0.452 580 S N 0.242 115.963 115.700 0.034 0.000 2.513 580 S HA 0.800 5.270 4.470 0.000 0.000 0.299 580 S C -0.263 174.354 174.600 0.029 0.000 1.087 580 S CA -0.300 57.923 58.200 0.039 0.000 1.012 580 S CB 1.538 64.764 63.200 0.045 0.000 1.044 580 S HN 1.372 nan 8.310 nan 0.000 0.485 581 S N 2.456 118.173 115.700 0.028 0.000 2.564 581 S HA 0.806 5.276 4.470 0.000 0.000 0.274 581 S C -1.492 173.116 174.600 0.014 0.000 1.124 581 S CA -1.107 57.102 58.200 0.015 0.000 0.869 581 S CB 1.577 64.779 63.200 0.003 0.000 1.105 581 S HN 0.518 nan 8.310 nan 0.000 0.472 582 R N 0.970 121.473 120.500 0.005 0.000 2.604 582 R HA 0.481 4.821 4.340 0.000 0.000 0.281 582 R C -1.620 174.676 176.300 -0.006 0.000 1.020 582 R CA -0.669 55.433 56.100 0.003 0.000 0.899 582 R CB 1.962 32.265 30.300 0.004 0.000 1.205 582 R HN 0.628 nan 8.270 nan 0.000 0.450 583 V N 5.310 125.220 119.914 -0.006 0.000 2.408 583 V HA 0.159 4.279 4.120 0.000 0.000 0.267 583 V C 1.651 177.737 176.094 -0.015 0.000 1.047 583 V CA -0.031 62.263 62.300 -0.011 0.000 0.937 583 V CB 0.999 32.818 31.823 -0.008 0.000 0.999 583 V HN 0.639 nan 8.190 nan 0.000 0.472 584 L N 4.083 125.292 121.223 -0.024 0.000 2.209 584 L HA 0.426 4.767 4.340 0.000 0.000 0.207 584 L C 0.956 177.806 176.870 -0.033 0.000 1.094 584 L CA 0.985 55.806 54.840 -0.032 0.000 0.790 584 L CB -0.077 41.953 42.059 -0.048 0.000 0.932 584 L HN 0.746 nan 8.230 nan 0.000 0.447 585 A N -0.979 121.823 122.820 -0.030 0.000 2.612 585 A HA 0.591 4.911 4.320 0.000 0.000 0.293 585 A C -1.925 175.650 177.584 -0.015 0.000 1.075 585 A CA -0.435 51.586 52.037 -0.027 0.000 0.680 585 A CB 1.773 20.749 19.000 -0.041 0.000 1.279 585 A HN -0.040 nan 8.150 nan 0.000 0.411 586 D N -0.414 119.983 120.400 -0.006 0.000 2.736 586 D HA 0.592 5.232 4.640 0.000 0.000 0.243 586 D C -0.488 175.822 176.300 0.017 0.000 1.304 586 D CA 0.860 54.864 54.000 0.007 0.000 0.934 586 D CB 1.627 42.435 40.800 0.012 0.000 1.382 586 D HN 1.402 nan 8.370 nan 0.000 0.571 587 G N 2.303 111.116 108.800 0.022 0.000 2.289 587 G HA2 0.391 4.351 3.960 0.000 0.000 0.315 587 G HA3 0.391 4.351 3.960 0.000 0.000 0.315 587 G C -1.128 173.799 174.900 0.045 0.000 1.587 587 G CA -0.897 44.226 45.100 0.038 0.000 0.949 587 G HN 0.369 nan 8.290 nan 0.000 0.626 588 M N 2.327 121.967 119.600 0.068 0.000 2.255 588 M HA 0.798 5.278 4.480 0.000 0.000 0.336 588 M C 0.660 177.021 176.300 0.102 0.000 1.135 588 M CA -0.335 55.011 55.300 0.077 0.000 1.145 588 M CB 1.178 33.828 32.600 0.083 0.000 1.473 588 M HN 0.856 nan 8.290 nan 0.000 0.462 589 T N 1.430 116.046 114.554 0.103 0.000 2.901 589 T HA 0.886 5.236 4.350 0.000 0.000 0.293 589 T C -1.065 173.732 174.700 0.162 0.000 1.084 589 T CA -0.989 61.193 62.100 0.136 0.000 1.008 589 T CB 1.676 70.599 68.868 0.092 0.000 1.170 589 T HN 0.762 nan 8.240 nan 0.000 0.509 590 R N -0.068 120.570 120.500 0.231 0.000 2.522 590 R HA 0.656 4.996 4.340 0.000 0.000 0.283 590 R C -0.742 175.763 176.300 0.341 0.000 1.074 590 R CA -0.435 55.803 56.100 0.229 0.000 0.925 590 R CB 1.599 32.006 30.300 0.177 0.000 1.205 590 R HN 1.187 nan 8.270 nan 0.000 0.436 591 G N 5.549 114.541 108.800 0.320 0.000 3.114 591 G HA2 0.395 4.355 3.960 0.000 0.000 0.320 591 G HA3 0.395 4.355 3.960 0.000 0.000 0.320 591 G C -2.630 172.491 174.900 0.368 0.000 1.453 591 G CA -1.230 44.133 45.100 0.438 0.000 1.084 591 G HN 0.452 nan 8.290 nan 0.000 0.516 592 P HA 0.302 nan 4.420 nan 0.000 0.274 592 P C -0.120 177.231 177.300 0.086 0.000 1.246 592 P CA -0.284 62.919 63.100 0.172 0.000 0.795 592 P CB 2.029 33.802 31.700 0.121 0.000 1.006 593 V N 1.418 121.313 119.914 -0.032 0.000 2.472 593 V HA 0.392 4.512 4.120 0.000 0.000 0.290 593 V C 0.580 176.537 176.094 -0.227 0.000 1.037 593 V CA -0.560 61.551 62.300 -0.315 0.000 0.908 593 V CB 1.666 33.316 31.823 -0.289 0.000 0.985 593 V HN 0.313 nan 8.190 nan 0.000 0.454 594 V N 4.795 124.530 119.914 -0.298 0.000 2.962 594 V HA 0.662 4.782 4.120 0.000 0.000 0.313 594 V C -0.367 175.594 176.094 -0.221 0.000 1.099 594 V CA -0.781 61.401 62.300 -0.196 0.000 0.971 594 V CB 2.665 34.406 31.823 -0.138 0.000 1.028 594 V HN 0.926 nan 8.190 nan 0.000 0.430 595 R N 2.208 122.609 120.500 -0.166 0.000 2.807 595 R HA 0.851 5.191 4.340 0.000 0.000 0.276 595 R C -1.755 174.473 176.300 -0.119 0.000 0.979 595 R CA -0.433 55.583 56.100 -0.140 0.000 0.928 595 R CB 1.944 32.180 30.300 -0.106 0.000 1.191 595 R HN 0.513 nan 8.270 nan 0.000 0.471 596 L N 2.462 123.626 121.223 -0.098 0.000 2.327 596 L HA 0.548 4.888 4.340 0.000 0.000 0.258 596 L C -1.855 174.988 176.870 -0.045 0.000 1.024 596 L CA -2.077 52.719 54.840 -0.073 0.000 0.825 596 L CB 2.109 44.117 42.059 -0.086 0.000 1.386 596 L HN 0.486 nan 8.230 nan 0.000 0.417 597 P HA -0.055 nan 4.420 nan 0.000 0.215 597 P C -0.313 176.979 177.300 -0.014 0.000 1.157 597 P CA 1.308 64.400 63.100 -0.013 0.000 0.868 597 P CB 0.276 31.976 31.700 0.001 0.000 0.788 598 R N -2.253 118.239 120.500 -0.013 0.000 2.854 598 R HA 0.542 4.882 4.340 0.000 0.000 0.271 598 R C 0.957 177.245 176.300 -0.021 0.000 0.994 598 R CA -0.464 55.629 56.100 -0.012 0.000 0.945 598 R CB 0.862 31.161 30.300 -0.002 0.000 1.194 598 R HN -0.101 nan 8.270 nan 0.000 0.476 599 A N 0.569 123.378 122.820 -0.018 0.000 1.978 599 A HA -0.149 4.171 4.320 0.000 0.000 0.220 599 A C 1.844 179.415 177.584 -0.022 0.000 1.170 599 A CA 1.615 53.639 52.037 -0.022 0.000 0.636 599 A CB -0.650 18.342 19.000 -0.013 0.000 0.810 599 A HN 0.743 nan 8.150 nan 0.000 0.448 600 C N -0.309 118.985 119.300 -0.010 0.000 2.419 600 C HA -0.076 4.384 4.460 0.000 0.000 0.281 600 C C 2.209 177.197 174.990 -0.004 0.000 1.336 600 C CA 0.946 59.963 59.018 -0.002 0.000 1.770 600 C CB -1.077 26.668 27.740 0.009 0.000 1.929 600 C HN 0.585 nan 8.230 nan 0.000 0.509 601 D N 0.557 120.949 120.400 -0.014 0.000 2.120 601 D HA -0.050 4.590 4.640 0.000 0.000 0.202 601 D C 2.270 178.515 176.300 -0.091 0.000 0.972 601 D CA 1.161 55.147 54.000 -0.022 0.000 0.837 601 D CB -0.466 40.328 40.800 -0.010 0.000 0.989 601 D HN 0.380 nan 8.370 nan 0.000 0.469 602 S N 1.387 117.029 115.700 -0.096 0.000 2.359 602 S HA -0.223 4.247 4.470 0.000 0.000 0.223 602 S C 2.216 176.744 174.600 -0.120 0.000 1.039 602 S CA 1.431 59.552 58.200 -0.131 0.000 1.042 602 S CB -0.439 62.702 63.200 -0.098 0.000 0.915 602 S HN 0.372 nan 8.310 nan 0.000 0.439 603 A N 1.505 124.284 122.820 -0.069 0.000 1.884 603 A HA -0.279 4.041 4.320 0.000 0.000 0.219 603 A C 2.112 179.676 177.584 -0.034 0.000 1.197 603 A CA 2.134 54.146 52.037 -0.042 0.000 0.637 603 A CB -0.879 18.110 19.000 -0.017 0.000 0.827 603 A HN 0.656 nan 8.150 nan 0.000 0.450 604 E N -0.362 119.823 120.200 -0.025 0.000 2.058 604 E HA -0.153 4.197 4.350 0.000 0.000 0.194 604 E C 1.887 178.468 176.600 -0.033 0.000 0.997 604 E CA 1.642 58.059 56.400 0.028 0.000 0.801 604 E CB -0.190 29.565 29.700 0.092 0.000 0.746 604 E HN 0.340 nan 8.360 nan 0.000 0.450 605 V N 1.561 121.289 119.914 -0.309 0.000 2.343 605 V HA -0.272 3.848 4.120 0.000 0.000 0.247 605 V C 2.560 178.580 176.094 -0.123 0.000 1.051 605 V CA 2.202 64.166 62.300 -0.559 0.000 1.036 605 V CB -0.657 30.706 31.823 -0.767 0.000 0.654 605 V HN 0.304 nan 8.190 nan 0.000 0.451 606 K N 0.479 120.822 120.400 -0.096 0.000 2.009 606 K HA -0.232 4.088 4.320 0.000 0.000 0.210 606 K C 2.210 178.821 176.600 0.018 0.000 1.049 606 K CA 1.821 58.084 56.287 -0.040 0.000 0.929 606 K CB -0.402 32.063 32.500 -0.058 0.000 0.714 606 K HN 0.422 nan 8.250 nan 0.000 0.440 607 A N 0.357 123.202 122.820 0.041 0.000 1.933 607 A HA -0.197 4.123 4.320 0.000 0.000 0.218 607 A C 1.916 179.569 177.584 0.115 0.000 1.175 607 A CA 1.498 53.573 52.037 0.063 0.000 0.628 607 A CB -1.030 18.015 19.000 0.074 0.000 0.814 607 A HN 0.736 nan 8.150 nan 0.000 0.444 608 W N 0.542 121.848 121.300 0.010 0.000 2.354 608 W HA -0.148 4.511 4.660 -0.001 0.000 0.315 608 W C 1.755 178.295 176.519 0.033 0.000 1.206 608 W CA 1.910 59.297 57.345 0.071 0.000 1.290 608 W CB -0.393 29.188 29.460 0.201 0.000 1.152 608 W HN 0.237 nan 8.180 nan 0.000 0.489 609 L N 0.545 121.929 121.223 0.269 0.000 2.187 609 L HA -0.221 4.119 4.340 0.000 0.000 0.213 609 L C 2.002 178.845 176.870 -0.044 0.000 1.100 609 L CA 1.569 56.469 54.840 0.100 0.000 0.765 609 L CB -0.643 41.502 42.059 0.144 0.000 0.904 609 L HN 0.118 nan 8.230 nan 0.000 0.437 610 E N -0.953 119.215 120.200 -0.052 0.000 2.478 610 E HA -0.029 4.321 4.350 0.000 0.000 0.194 610 E C 0.904 177.436 176.600 -0.113 0.000 1.045 610 E CA 0.311 56.663 56.400 -0.080 0.000 0.868 610 E CB 0.122 29.786 29.700 -0.059 0.000 0.885 610 E HN 0.465 nan 8.360 nan 0.000 0.505 611 T N -1.067 113.384 114.554 -0.170 0.000 2.899 611 T HA 0.078 4.428 4.350 0.000 0.000 0.295 611 T C 1.487 176.081 174.700 -0.176 0.000 1.033 611 T CA -0.140 61.854 62.100 -0.178 0.000 1.084 611 T CB 1.720 70.446 68.868 -0.237 0.000 0.979 611 T HN -0.014 nan 8.240 nan 0.000 0.532 612 S N 1.761 117.392 115.700 -0.116 0.000 2.382 612 S HA -0.170 4.300 4.470 0.000 0.000 0.228 612 S C 1.765 176.324 174.600 -0.068 0.000 1.027 612 S CA 0.953 59.117 58.200 -0.059 0.000 0.991 612 S CB -0.504 62.670 63.200 -0.044 0.000 0.823 612 S HN 0.890 nan 8.310 nan 0.000 0.469 613 E N 2.182 122.296 120.200 -0.144 0.000 2.072 613 E HA -0.020 4.330 4.350 0.000 0.000 0.190 613 E C 2.272 178.668 176.600 -0.340 0.000 0.982 613 E CA 1.211 57.513 56.400 -0.164 0.000 0.803 613 E CB -1.429 28.199 29.700 -0.119 0.000 0.755 613 E HN 0.569 nan 8.360 nan 0.000 0.453 614 G N 1.050 109.443 108.800 -0.677 0.000 2.446 614 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 614 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 614 G C 1.416 175.848 174.900 -0.781 0.000 1.168 614 G CA 0.881 45.112 45.100 -1.448 0.000 0.771 614 G HN 0.303 nan 8.290 nan 0.000 0.551 615 F N 2.454 122.109 119.950 -0.491 0.000 2.216 615 F HA 0.118 4.645 4.527 -0.001 0.000 0.300 615 F C 2.700 178.412 175.800 -0.148 0.000 1.085 615 F CA 1.092 58.940 58.000 -0.254 0.000 1.326 615 F CB -0.203 38.679 39.000 -0.197 0.000 1.027 615 F HN 0.226 nan 8.300 nan 0.000 0.497 616 A N 0.044 122.727 122.820 -0.229 0.000 1.898 616 A HA -0.131 4.189 4.320 0.000 0.000 0.216 616 A C 2.351 179.820 177.584 -0.191 0.000 1.181 616 A CA 1.963 53.885 52.037 -0.192 0.000 0.620 616 A CB -1.583 17.385 19.000 -0.053 0.000 0.819 616 A HN 0.477 nan 8.150 nan 0.000 0.442 617 V N -0.960 118.865 119.914 -0.150 0.000 2.548 617 V HA -0.127 3.993 4.120 0.000 0.000 0.249 617 V C 2.001 178.092 176.094 -0.005 0.000 1.055 617 V CA 1.761 64.047 62.300 -0.023 0.000 1.065 617 V CB -0.568 31.294 31.823 0.065 0.000 0.681 617 V HN 0.408 nan 8.190 nan 0.000 0.462 618 I N 0.766 121.286 120.570 -0.083 0.000 2.252 618 I HA -0.141 4.029 4.170 0.000 0.000 0.245 618 I C 2.544 178.624 176.117 -0.062 0.000 1.102 618 I CA 2.214 63.517 61.300 0.005 0.000 1.385 618 I CB -1.228 36.772 38.000 0.000 0.000 1.064 618 I HN 0.464 nan 8.210 nan 0.000 0.414 619 K N 1.157 121.324 120.400 -0.389 0.000 2.057 619 K HA -0.239 4.081 4.320 0.000 0.000 0.207 619 K C 2.096 178.683 176.600 -0.021 0.000 1.049 619 K CA 1.681 57.778 56.287 -0.317 0.000 0.931 619 K CB -0.074 32.060 32.500 -0.610 0.000 0.714 619 K HN 0.245 nan 8.250 nan 0.000 0.440 620 E N -0.059 120.121 120.200 -0.035 0.000 2.038 620 E HA -0.238 4.112 4.350 0.000 0.000 0.195 620 E C 1.831 178.475 176.600 0.073 0.000 1.000 620 E CA 1.279 57.697 56.400 0.030 0.000 0.803 620 E CB -0.197 29.518 29.700 0.025 0.000 0.750 620 E HN 0.447 nan 8.360 nan 0.000 0.448 621 A N 0.641 123.517 122.820 0.093 0.000 1.883 621 A HA -0.213 4.107 4.320 0.000 0.000 0.217 621 A C 2.049 179.698 177.584 0.108 0.000 1.186 621 A CA 1.575 53.673 52.037 0.103 0.000 0.624 621 A CB -1.028 18.053 19.000 0.135 0.000 0.822 621 A HN 0.510 nan 8.150 nan 0.000 0.444 622 F N 1.299 121.271 119.950 0.036 0.000 2.095 622 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 622 F C 1.775 177.596 175.800 0.035 0.000 1.104 622 F CA 2.247 60.275 58.000 0.045 0.000 1.232 622 F CB -0.208 38.856 39.000 0.106 0.000 0.987 622 F HN 0.259 nan 8.300 nan 0.000 0.475 623 D N -0.431 120.157 120.400 0.313 0.000 2.219 623 D HA -0.129 4.511 4.640 0.000 0.000 0.205 623 D C 2.383 178.718 176.300 0.059 0.000 0.970 623 D CA 1.413 55.536 54.000 0.205 0.000 0.851 623 D CB -0.595 40.307 40.800 0.169 0.000 0.943 623 D HN 0.404 nan 8.370 nan 0.000 0.488 624 S N -0.641 115.078 115.700 0.030 0.000 2.595 624 S HA -0.054 4.416 4.470 0.000 0.000 0.235 624 S C 1.758 176.337 174.600 -0.036 0.000 0.974 624 S CA 0.691 58.891 58.200 -0.000 0.000 0.942 624 S CB -0.130 63.075 63.200 0.008 0.000 0.766 624 S HN 0.014 nan 8.310 nan 0.000 0.536 625 T N 1.220 115.725 114.554 -0.081 0.000 2.896 625 T HA 0.189 4.540 4.350 0.000 0.000 0.263 625 T C 0.806 175.460 174.700 -0.076 0.000 1.050 625 T CA 1.069 63.094 62.100 -0.125 0.000 1.140 625 T CB -0.085 68.614 68.868 -0.282 0.000 0.877 625 T HN 0.588 nan 8.240 nan 0.000 0.457 626 S N -0.979 114.695 115.700 -0.043 0.000 2.625 626 S HA 0.438 4.908 4.470 0.000 0.000 0.271 626 S C 0.430 175.023 174.600 -0.012 0.000 1.161 626 S CA -0.811 57.391 58.200 0.004 0.000 0.820 626 S CB 1.399 64.633 63.200 0.057 0.000 1.137 626 S HN 0.141 nan 8.310 nan 0.000 0.470 627 R N -0.019 120.452 120.500 -0.050 0.000 2.148 627 R HA 0.086 4.426 4.340 0.000 0.000 0.223 627 R C 0.496 176.513 176.300 -0.473 0.000 1.088 627 R CA 1.670 57.600 56.100 -0.283 0.000 0.985 627 R CB -0.301 29.763 30.300 -0.394 0.000 0.880 627 R HN 0.686 nan 8.270 nan 0.000 0.451 628 F N 0.024 119.997 119.950 0.038 0.000 2.704 628 F HA 0.397 4.924 4.527 0.001 0.000 0.304 628 F C 0.756 176.613 175.800 0.094 0.000 1.094 628 F CA -0.294 57.740 58.000 0.056 0.000 1.275 628 F CB 0.396 39.423 39.000 0.046 0.000 1.073 628 F HN -0.057 nan 8.300 nan 0.000 0.586 629 A N 2.695 125.654 122.820 0.232 0.000 2.489 629 A HA 0.337 4.657 4.320 0.000 0.000 0.289 629 A C 0.455 178.222 177.584 0.306 0.000 1.216 629 A CA -0.229 51.985 52.037 0.295 0.000 0.883 629 A CB -0.687 18.413 19.000 0.165 0.000 1.110 629 A HN 0.451 nan 8.150 nan 0.000 0.523 630 R N 3.447 124.120 120.500 0.290 0.000 2.547 630 R HA 0.368 4.708 4.340 0.000 0.000 0.280 630 R C -1.047 175.341 176.300 0.146 0.000 1.630 630 R CA -0.843 55.375 56.100 0.197 0.000 1.470 630 R CB 0.287 30.672 30.300 0.141 0.000 1.178 630 R HN 0.445 nan 8.270 nan 0.000 0.591 631 L N 2.623 123.898 121.223 0.087 0.000 2.660 631 L HA -0.068 4.272 4.340 0.000 0.000 0.272 631 L C 0.464 177.381 176.870 0.078 0.000 1.194 631 L CA 1.071 55.833 54.840 -0.130 0.000 0.945 631 L CB 0.361 42.204 42.059 -0.359 0.000 1.212 631 L HN 0.585 nan 8.230 nan 0.000 0.490 632 Q N 3.942 123.771 119.800 0.047 0.000 3.038 632 Q HA 0.206 4.546 4.340 0.000 0.000 0.231 632 Q C 0.085 176.114 176.000 0.047 0.000 1.160 632 Q CA -0.022 55.814 55.803 0.056 0.000 0.391 632 Q CB 0.141 28.885 28.738 0.010 0.000 5.612 632 Q HN 0.713 nan 8.270 nan 0.000 0.328 633 K N -0.120 120.242 120.400 -0.063 0.000 2.202 633 K HA 0.326 4.646 4.320 0.000 0.000 0.238 633 K C -0.866 175.695 176.600 -0.065 0.000 1.070 633 K CA -0.326 55.864 56.287 -0.161 0.000 0.859 633 K CB 0.268 32.688 32.500 -0.132 0.000 1.140 633 K HN 0.189 nan 8.250 nan 0.000 0.515 634 L N 0.926 122.089 121.223 -0.100 0.000 2.541 634 L HA 0.212 4.552 4.340 0.000 0.000 0.266 634 L C -1.826 175.032 176.870 -0.020 0.000 0.966 634 L CA -0.331 54.466 54.840 -0.072 0.000 0.871 634 L CB 1.450 43.495 42.059 -0.022 0.000 1.232 634 L HN 0.819 nan 8.230 nan 0.000 0.408 635 H N 2.291 121.334 119.070 -0.045 0.000 2.597 635 H HA 0.663 5.219 4.556 -0.000 0.000 0.303 635 H C -0.405 174.990 175.328 0.112 0.000 1.057 635 H CA 0.063 56.131 56.048 0.034 0.000 1.261 635 H CB 0.860 30.659 29.762 0.061 0.000 1.397 635 H HN 0.677 nan 8.280 nan 0.000 0.461 636 T N 1.509 115.891 114.554 -0.287 0.000 2.929 636 T HA 0.567 4.917 4.350 0.000 0.000 0.284 636 T C -0.253 174.285 174.700 -0.270 0.000 1.014 636 T CA -1.052 60.934 62.100 -0.189 0.000 1.051 636 T CB 1.585 70.371 68.868 -0.136 0.000 1.028 636 T HN 0.462 nan 8.240 nan 0.000 0.485 637 S N 1.192 116.779 115.700 -0.189 0.000 2.649 637 S HA 0.531 5.001 4.470 0.000 0.000 0.274 637 S C -1.022 173.540 174.600 -0.063 0.000 1.176 637 S CA -0.845 57.252 58.200 -0.171 0.000 0.988 637 S CB 0.437 63.468 63.200 -0.283 0.000 1.071 637 S HN 0.733 nan 8.310 nan 0.000 0.478 638 I N 3.606 124.154 120.570 -0.035 0.000 2.385 638 I HA 0.630 4.800 4.170 0.000 0.000 0.294 638 I C 0.235 176.374 176.117 0.038 0.000 0.988 638 I CA -0.473 60.828 61.300 0.002 0.000 1.265 638 I CB 1.676 39.660 38.000 -0.027 0.000 1.388 638 I HN 0.773 nan 8.210 nan 0.000 0.480 639 A N 5.218 128.087 122.820 0.082 0.000 2.815 639 A HA 0.657 4.977 4.320 0.000 0.000 0.318 639 A C 0.365 177.979 177.584 0.050 0.000 1.186 639 A CA 0.116 52.205 52.037 0.087 0.000 0.754 639 A CB 0.288 19.405 19.000 0.195 0.000 1.151 639 A HN 1.061 nan 8.150 nan 0.000 0.452 640 G N 2.716 111.527 108.800 0.019 0.000 2.561 640 G HA2 -0.372 3.588 3.960 0.000 0.000 0.289 640 G HA3 -0.372 3.588 3.960 0.000 0.000 0.289 640 G C 1.026 175.918 174.900 -0.013 0.000 1.169 640 G CA 0.757 45.859 45.100 0.004 0.000 0.980 640 G HN 1.608 nan 8.290 nan 0.000 0.550 641 R N 1.319 121.806 120.500 -0.021 0.000 2.320 641 R HA 0.208 4.548 4.340 0.000 0.000 0.211 641 R C 0.154 176.408 176.300 -0.077 0.000 0.931 641 R CA 0.489 56.563 56.100 -0.044 0.000 1.071 641 R CB -0.254 30.024 30.300 -0.037 0.000 1.025 641 R HN 0.357 nan 8.270 nan 0.000 0.495 642 N N 1.114 119.769 118.700 -0.074 0.000 2.509 642 N HA 0.309 5.049 4.740 0.000 0.000 0.287 642 N C -1.504 173.884 175.510 -0.204 0.000 1.121 642 N CA -0.558 52.392 53.050 -0.167 0.000 0.977 642 N CB 1.631 40.046 38.487 -0.121 0.000 1.167 642 N HN 0.093 nan 8.380 nan 0.000 0.476 643 L N 2.332 123.336 121.223 -0.366 0.000 2.439 643 L HA 0.436 4.776 4.340 0.000 0.000 0.270 643 L C -1.898 174.707 176.870 -0.442 0.000 0.972 643 L CA -0.599 54.072 54.840 -0.281 0.000 0.836 643 L CB 0.726 42.666 42.059 -0.199 0.000 1.255 643 L HN 0.460 nan 8.230 nan 0.000 0.404 644 Y N 5.808 125.971 120.300 -0.227 0.000 2.335 644 Y HA 0.591 5.141 4.550 -0.001 0.000 0.339 644 Y C -0.005 175.798 175.900 -0.161 0.000 0.987 644 Y CA -0.500 57.437 58.100 -0.273 0.000 1.140 644 Y CB 1.148 39.181 38.460 -0.710 0.000 1.173 644 Y HN 0.382 nan 8.280 nan 0.000 0.486 645 I N 4.387 125.047 120.570 0.150 0.000 2.355 645 I HA 0.398 4.568 4.170 0.000 0.000 0.288 645 I C -0.102 176.224 176.117 0.348 0.000 0.999 645 I CA -0.799 60.596 61.300 0.158 0.000 1.163 645 I CB 1.446 39.502 38.000 0.094 0.000 1.316 645 I HN 0.464 nan 8.210 nan 0.000 0.454 646 R N 6.038 126.734 120.500 0.327 0.000 2.198 646 R HA 0.439 4.779 4.340 0.000 0.000 0.339 646 R C -1.372 175.026 176.300 0.163 0.000 1.020 646 R CA -0.481 55.833 56.100 0.356 0.000 0.864 646 R CB 0.554 31.055 30.300 0.334 0.000 1.105 646 R HN 0.337 nan 8.270 nan 0.000 0.463 647 F N 2.463 122.497 119.950 0.141 0.000 2.404 647 F HA 0.260 4.787 4.527 -0.001 0.000 0.345 647 F C 0.453 176.255 175.800 0.004 0.000 1.110 647 F CA -0.195 57.831 58.000 0.044 0.000 1.130 647 F CB 1.667 40.710 39.000 0.072 0.000 1.129 647 F HN 0.402 nan 8.300 nan 0.000 0.500 648 Q N 2.424 122.267 119.800 0.070 0.000 2.321 648 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 648 Q C -1.210 174.786 176.000 -0.007 0.000 1.032 648 Q CA -0.386 55.446 55.803 0.047 0.000 0.784 648 Q CB 1.928 30.681 28.738 0.025 0.000 1.264 648 Q HN 0.688 nan 8.270 nan 0.000 0.448 649 S N 2.386 118.123 115.700 0.061 0.000 2.579 649 S HA 0.624 5.095 4.470 0.000 0.000 0.272 649 S C -1.059 173.620 174.600 0.131 0.000 1.141 649 S CA -0.798 57.460 58.200 0.096 0.000 0.843 649 S CB 1.094 64.415 63.200 0.201 0.000 1.122 649 S HN 0.643 nan 8.310 nan 0.000 0.468 650 R N 1.128 121.709 120.500 0.135 0.000 2.697 650 R HA 0.523 4.863 4.340 0.000 0.000 0.262 650 R C 0.269 176.661 176.300 0.154 0.000 1.255 650 R CA 0.147 56.320 56.100 0.121 0.000 1.136 650 R CB 0.103 30.475 30.300 0.121 0.000 1.169 650 R HN 0.944 nan 8.270 nan 0.000 0.594 651 S N -2.493 113.277 115.700 0.116 0.000 2.565 651 S HA 0.206 4.676 4.470 0.000 0.000 0.207 651 S C 0.582 175.123 174.600 -0.099 0.000 0.769 651 S CA 0.137 58.390 58.200 0.088 0.000 0.945 651 S CB -0.495 62.741 63.200 0.059 0.000 1.653 651 S HN 1.072 nan 8.310 nan 0.000 0.509 652 G N 2.962 111.720 108.800 -0.070 0.000 2.614 652 G HA2 -0.321 3.639 3.960 0.000 0.000 0.303 652 G HA3 -0.321 3.639 3.960 0.000 0.000 0.303 652 G C -0.012 174.763 174.900 -0.209 0.000 1.270 652 G CA 0.821 45.757 45.100 -0.274 0.000 0.988 652 G HN 0.569 nan 8.290 nan 0.000 0.551 653 D N 2.085 122.319 120.400 -0.277 0.000 2.358 653 D HA 0.446 5.086 4.640 0.000 0.000 0.224 653 D C 0.988 177.190 176.300 -0.163 0.000 1.123 653 D CA 0.770 54.668 54.000 -0.170 0.000 0.833 653 D CB 0.244 40.959 40.800 -0.141 0.000 0.946 653 D HN 0.730 nan 8.370 nan 0.000 0.505 654 A N 0.863 123.572 122.820 -0.185 0.000 2.303 654 A HA 0.305 4.625 4.320 0.000 0.000 0.317 654 A C 1.162 178.696 177.584 -0.083 0.000 1.149 654 A CA -0.531 51.426 52.037 -0.133 0.000 0.822 654 A CB 1.466 20.381 19.000 -0.142 0.000 1.131 654 A HN 0.047 nan 8.150 nan 0.000 0.493 655 M N 1.725 121.286 119.600 -0.065 0.000 2.279 655 M HA -0.013 4.467 4.480 0.000 0.000 0.264 655 M C 1.391 177.686 176.300 -0.008 0.000 1.062 655 M CA 2.227 57.503 55.300 -0.040 0.000 1.099 655 M CB -0.625 31.949 32.600 -0.043 0.000 1.394 655 M HN 1.643 nan 8.290 nan 0.000 0.426 656 G N 0.515 109.309 108.800 -0.009 0.000 2.162 656 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 656 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 656 G C 0.657 175.583 174.900 0.042 0.000 0.976 656 G CA 0.891 46.004 45.100 0.022 0.000 0.655 656 G HN 0.496 nan 8.290 nan 0.000 0.533 657 M N 0.716 120.336 119.600 0.033 0.000 2.108 657 M HA 0.014 4.494 4.480 0.000 0.000 0.261 657 M C 2.097 178.417 176.300 0.033 0.000 1.066 657 M CA 2.555 57.880 55.300 0.042 0.000 1.107 657 M CB -0.449 32.171 32.600 0.034 0.000 1.356 657 M HN 0.318 nan 8.290 nan 0.000 0.406 658 N N -0.531 118.179 118.700 0.018 0.000 2.109 658 N HA -0.134 4.606 4.740 0.000 0.000 0.188 658 N C 1.762 177.271 175.510 -0.003 0.000 1.034 658 N CA 1.551 54.604 53.050 0.005 0.000 0.846 658 N CB -0.391 38.096 38.487 -0.000 0.000 1.010 658 N HN 0.391 nan 8.380 nan 0.000 0.425 659 M N 1.206 120.810 119.600 0.008 0.000 2.082 659 M HA -0.166 4.314 4.480 0.000 0.000 0.258 659 M C 1.679 177.964 176.300 -0.025 0.000 1.069 659 M CA 1.307 56.609 55.300 0.003 0.000 1.102 659 M CB -0.491 32.137 32.600 0.046 0.000 1.336 659 M HN 0.030 nan 8.290 nan 0.000 0.404 660 I N -0.254 120.348 120.570 0.054 0.000 2.286 660 I HA -0.224 3.946 4.170 0.000 0.000 0.248 660 I C 2.392 178.516 176.117 0.012 0.000 1.115 660 I CA 1.151 62.529 61.300 0.130 0.000 1.392 660 I CB -1.708 36.420 38.000 0.213 0.000 1.065 660 I HN 0.268 nan 8.210 nan 0.000 0.418 661 S N 0.562 116.256 115.700 -0.011 0.000 2.368 661 S HA -0.192 4.278 4.470 0.000 0.000 0.225 661 S C 2.025 176.555 174.600 -0.117 0.000 1.030 661 S CA 1.216 59.389 58.200 -0.046 0.000 0.999 661 S CB -0.191 62.997 63.200 -0.019 0.000 0.844 661 S HN 0.394 nan 8.310 nan 0.000 0.459 662 K N 0.517 120.838 120.400 -0.131 0.000 2.097 662 K HA -0.089 4.231 4.320 0.000 0.000 0.206 662 K C 2.275 178.698 176.600 -0.295 0.000 1.049 662 K CA 1.194 57.383 56.287 -0.164 0.000 0.933 662 K CB -0.466 31.954 32.500 -0.133 0.000 0.717 662 K HN 0.428 nan 8.250 nan 0.000 0.442 663 G N 0.151 108.647 108.800 -0.507 0.000 2.394 663 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 663 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 663 G C 1.529 175.991 174.900 -0.730 0.000 1.165 663 G CA 1.429 45.874 45.100 -1.091 0.000 0.784 663 G HN 0.474 nan 8.290 nan 0.000 0.535 664 T N -1.109 113.194 114.554 -0.418 0.000 2.821 664 T HA -0.022 4.328 4.350 0.000 0.000 0.267 664 T C 1.994 176.486 174.700 -0.346 0.000 1.046 664 T CA 1.755 63.504 62.100 -0.585 0.000 1.139 664 T CB -0.172 68.237 68.868 -0.764 0.000 0.871 664 T HN 0.413 nan 8.240 nan 0.000 0.454 665 E N 0.911 120.979 120.200 -0.221 0.000 2.031 665 E HA -0.122 4.228 4.350 0.000 0.000 0.193 665 E C 2.405 178.963 176.600 -0.071 0.000 0.994 665 E CA 1.090 57.421 56.400 -0.114 0.000 0.800 665 E CB -0.048 29.599 29.700 -0.088 0.000 0.752 665 E HN 0.505 nan 8.360 nan 0.000 0.447 666 K N -0.306 120.034 120.400 -0.099 0.000 2.147 666 K HA -0.129 4.191 4.320 0.000 0.000 0.205 666 K C 2.004 178.621 176.600 0.029 0.000 1.049 666 K CA 0.908 57.170 56.287 -0.042 0.000 0.936 666 K CB -0.047 32.407 32.500 -0.076 0.000 0.722 666 K HN 0.097 nan 8.250 nan 0.000 0.446 667 A N 1.117 123.965 122.820 0.046 0.000 1.929 667 A HA -0.086 4.234 4.320 0.000 0.000 0.216 667 A C 1.997 179.711 177.584 0.217 0.000 1.176 667 A CA 0.982 53.140 52.037 0.202 0.000 0.628 667 A CB -0.451 18.791 19.000 0.403 0.000 0.816 667 A HN 0.166 nan 8.150 nan 0.000 0.444 668 L N -0.104 121.200 121.223 0.135 0.000 2.191 668 L HA -0.148 4.192 4.340 0.000 0.000 0.212 668 L C 2.699 179.669 176.870 0.166 0.000 1.103 668 L CA 1.224 56.157 54.840 0.155 0.000 0.769 668 L CB -0.381 41.725 42.059 0.078 0.000 0.908 668 L HN 0.359 nan 8.230 nan 0.000 0.438 669 S N -0.211 115.574 115.700 0.142 0.000 2.345 669 S HA -0.195 4.275 4.470 0.000 0.000 0.219 669 S C 1.943 176.657 174.600 0.189 0.000 1.031 669 S CA 1.105 59.399 58.200 0.156 0.000 0.984 669 S CB -0.145 63.109 63.200 0.089 0.000 0.874 669 S HN 0.305 nan 8.310 nan 0.000 0.451 670 K N 0.713 121.224 120.400 0.185 0.000 2.152 670 K HA -0.097 4.223 4.320 0.000 0.000 0.206 670 K C 2.080 178.869 176.600 0.316 0.000 1.048 670 K CA 0.952 57.383 56.287 0.241 0.000 0.933 670 K CB -0.250 32.392 32.500 0.236 0.000 0.721 670 K HN 0.185 nan 8.250 nan 0.000 0.447 671 L N 0.472 121.854 121.223 0.265 0.000 2.093 671 L HA -0.167 4.173 4.340 0.000 0.000 0.208 671 L C 2.082 179.122 176.870 0.283 0.000 1.085 671 L CA 1.880 56.855 54.840 0.224 0.000 0.755 671 L CB -0.564 41.624 42.059 0.214 0.000 0.904 671 L HN 0.310 nan 8.230 nan 0.000 0.435 672 H N -0.868 118.291 119.070 0.148 0.000 2.389 672 H HA -0.148 4.408 4.556 0.000 0.000 0.299 672 H C 2.000 177.369 175.328 0.069 0.000 1.081 672 H CA 1.390 57.502 56.048 0.108 0.000 1.345 672 H CB 0.311 30.114 29.762 0.067 0.000 1.393 672 H HN 0.479 nan 8.280 nan 0.000 0.520 673 E N -0.260 120.054 120.200 0.190 0.000 2.130 673 E HA -0.230 4.120 4.350 0.000 0.000 0.196 673 E C 1.433 177.943 176.600 -0.150 0.000 0.998 673 E CA 1.407 57.798 56.400 -0.015 0.000 0.806 673 E CB 0.002 29.690 29.700 -0.020 0.000 0.738 673 E HN 0.642 nan 8.360 nan 0.000 0.459 674 Y N -1.408 118.770 120.300 -0.203 0.000 2.448 674 Y HA 0.045 4.595 4.550 -0.000 0.000 0.289 674 Y C 0.545 175.932 175.900 -0.854 0.000 1.114 674 Y CA 0.447 58.206 58.100 -0.568 0.000 1.235 674 Y CB 0.492 38.428 38.460 -0.875 0.000 1.045 674 Y HN -0.092 nan 8.280 nan 0.000 0.554 675 F N 0.894 120.836 119.950 -0.012 0.000 2.622 675 F HA 0.356 4.883 4.527 0.001 0.000 0.338 675 F C -1.820 174.026 175.800 0.076 0.000 1.334 675 F CA -2.721 55.257 58.000 -0.036 0.000 1.179 675 F CB 0.836 39.766 39.000 -0.115 0.000 1.471 675 F HN -0.164 nan 8.300 nan 0.000 0.576 676 P HA -0.228 nan 4.420 nan 0.000 0.218 676 P C 0.828 178.293 177.300 0.275 0.000 1.146 676 P CA 1.549 64.833 63.100 0.305 0.000 0.813 676 P CB 0.394 32.136 31.700 0.070 0.000 0.778 677 E N -1.008 119.281 120.200 0.147 0.000 2.494 677 E HA 0.059 4.409 4.350 0.000 0.000 0.193 677 E C 0.960 177.564 176.600 0.007 0.000 1.074 677 E CA -0.253 56.195 56.400 0.081 0.000 0.867 677 E CB -0.202 29.537 29.700 0.065 0.000 0.924 677 E HN 0.312 nan 8.360 nan 0.000 0.502 678 M N 1.715 121.274 119.600 -0.069 0.000 2.146 678 M HA 0.069 4.549 4.480 0.000 0.000 0.357 678 M C -0.418 175.697 176.300 -0.309 0.000 1.261 678 M CA -0.183 55.006 55.300 -0.186 0.000 1.106 678 M CB 0.956 33.444 32.600 -0.188 0.000 1.612 678 M HN -0.194 nan 8.290 nan 0.000 0.470 679 Q N 5.743 125.433 119.800 -0.184 0.000 2.303 679 Q HA 0.381 4.721 4.340 0.000 0.000 0.257 679 Q C -1.419 174.499 176.000 -0.138 0.000 0.941 679 Q CA -0.433 55.282 55.803 -0.146 0.000 0.931 679 Q CB 0.892 29.581 28.738 -0.081 0.000 1.215 679 Q HN 0.855 nan 8.270 nan 0.000 0.437 680 I N 6.100 126.599 120.570 -0.118 0.000 2.260 680 I HA -0.039 4.131 4.170 0.000 0.000 0.297 680 I C 0.763 176.852 176.117 -0.046 0.000 1.143 680 I CA -0.285 60.971 61.300 -0.073 0.000 1.271 680 I CB 0.580 38.559 38.000 -0.036 0.000 1.461 680 I HN 0.781 nan 8.210 nan 0.000 0.530 681 L N 6.328 127.517 121.223 -0.058 0.000 2.056 681 L HA 0.113 4.453 4.340 0.000 0.000 0.207 681 L C 0.875 177.737 176.870 -0.013 0.000 1.078 681 L CA 1.290 56.108 54.840 -0.038 0.000 0.749 681 L CB -0.080 41.946 42.059 -0.055 0.000 0.901 681 L HN 0.710 nan 8.230 nan 0.000 0.433 682 A N -2.837 119.978 122.820 -0.007 0.000 2.547 682 A HA 0.440 4.760 4.320 0.000 0.000 0.298 682 A C 0.624 178.227 177.584 0.030 0.000 1.062 682 A CA -0.055 51.992 52.037 0.017 0.000 0.748 682 A CB 0.146 19.166 19.000 0.033 0.000 1.288 682 A HN 0.090 nan 8.150 nan 0.000 0.396 683 V N -0.213 119.718 119.914 0.027 0.000 2.688 683 V HA 0.031 4.151 4.120 0.000 0.000 0.256 683 V C 1.035 177.170 176.094 0.068 0.000 1.084 683 V CA 2.056 64.373 62.300 0.029 0.000 1.103 683 V CB -0.603 31.224 31.823 0.007 0.000 0.688 683 V HN 1.292 nan 8.190 nan 0.000 0.480 684 S N 0.583 116.331 115.700 0.080 0.000 2.733 684 S HA 0.689 5.159 4.470 0.000 0.000 0.307 684 S C 0.471 175.154 174.600 0.137 0.000 1.127 684 S CA 0.079 58.349 58.200 0.116 0.000 1.097 684 S CB 0.969 64.225 63.200 0.094 0.000 1.003 684 S HN 0.590 nan 8.310 nan 0.000 0.477 685 G N 3.085 112.008 108.800 0.204 0.000 3.820 685 G HA2 0.233 4.193 3.960 0.000 0.000 0.293 685 G HA3 0.233 4.193 3.960 0.000 0.000 0.293 685 G C 0.340 175.422 174.900 0.304 0.000 1.152 685 G CA -0.668 44.589 45.100 0.261 0.000 0.921 685 G HN 0.804 nan 8.290 nan 0.000 0.544 686 N N -1.418 117.414 118.700 0.221 0.000 2.741 686 N HA -0.239 4.501 4.740 0.000 0.000 0.251 686 N C 0.215 175.863 175.510 0.230 0.000 1.112 686 N CA 0.796 53.953 53.050 0.179 0.000 0.750 686 N CB -1.613 36.950 38.487 0.128 0.000 1.119 686 N HN 0.543 nan 8.380 nan 0.000 0.561 687 Y N -0.665 119.717 120.300 0.137 0.000 2.555 687 Y HA 0.288 4.837 4.550 -0.001 0.000 0.259 687 Y C 1.547 177.526 175.900 0.133 0.000 1.179 687 Y CA -0.313 57.860 58.100 0.121 0.000 1.230 687 Y CB 0.016 38.597 38.460 0.203 0.000 1.146 687 Y HN 0.343 nan 8.280 nan 0.000 0.526 688 C N -0.838 118.542 119.300 0.132 0.000 2.473 688 C HA -0.004 4.456 4.460 0.000 0.000 0.279 688 C C 1.177 176.158 174.990 -0.015 0.000 1.250 688 C CA 0.937 60.001 59.018 0.078 0.000 1.713 688 C CB -1.085 26.718 27.740 0.105 0.000 2.066 688 C HN 0.332 nan 8.230 nan 0.000 0.474 689 T N 0.618 115.165 114.554 -0.012 0.000 2.895 689 T HA 0.420 4.770 4.350 0.000 0.000 0.283 689 T C -1.079 173.647 174.700 0.042 0.000 1.014 689 T CA 0.060 62.178 62.100 0.030 0.000 1.037 689 T CB 1.532 70.410 68.868 0.016 0.000 1.006 689 T HN 0.289 nan 8.240 nan 0.000 0.468 690 D N 1.151 121.585 120.400 0.056 0.000 2.217 690 D HA 0.341 4.981 4.640 0.000 0.000 0.243 690 D C -0.038 176.288 176.300 0.043 0.000 1.054 690 D CA -0.562 53.469 54.000 0.052 0.000 0.838 690 D CB 0.665 41.500 40.800 0.058 0.000 1.162 690 D HN 0.465 nan 8.370 nan 0.000 0.472 691 K N 0.732 121.155 120.400 0.038 0.000 2.960 691 K HA -0.258 4.062 4.320 0.000 0.000 0.259 691 K C -0.653 175.959 176.600 0.019 0.000 1.025 691 K CA 0.924 57.228 56.287 0.029 0.000 0.756 691 K CB -0.816 31.702 32.500 0.030 0.000 1.221 691 K HN 0.299 nan 8.250 nan 0.000 0.483 692 K N -0.033 120.378 120.400 0.019 0.000 2.464 692 K HA 0.335 4.655 4.320 0.000 0.000 0.253 692 K C -2.701 173.901 176.600 0.005 0.000 0.933 692 K CA -2.054 54.240 56.287 0.011 0.000 0.801 692 K CB 1.554 34.066 32.500 0.019 0.000 1.271 692 K HN -0.235 nan 8.250 nan 0.000 0.430 693 P HA 0.190 nan 4.420 nan 0.000 0.267 693 P C -1.348 175.947 177.300 -0.008 0.000 1.205 693 P CA -0.299 62.790 63.100 -0.019 0.000 0.765 693 P CB 0.920 32.596 31.700 -0.040 0.000 0.828 694 A N 2.628 125.449 122.820 0.002 0.000 2.456 694 A HA 0.544 4.864 4.320 0.000 0.000 0.288 694 A C 0.964 178.572 177.584 0.040 0.000 1.042 694 A CA -0.133 51.911 52.037 0.011 0.000 0.738 694 A CB 1.193 20.195 19.000 0.003 0.000 1.266 694 A HN 0.408 nan 8.150 nan 0.000 0.407 695 A N 2.121 124.967 122.820 0.045 0.000 2.032 695 A HA -0.120 4.200 4.320 0.000 0.000 0.221 695 A C 1.750 179.404 177.584 0.117 0.000 1.165 695 A CA 1.918 54.020 52.037 0.108 0.000 0.645 695 A CB -0.527 18.526 19.000 0.087 0.000 0.807 695 A HN 1.299 nan 8.150 nan 0.000 0.453 696 I N -0.562 120.019 120.570 0.017 0.000 2.394 696 I HA -0.219 3.951 4.170 0.000 0.000 0.251 696 I C 1.809 177.894 176.117 -0.054 0.000 1.136 696 I CA 1.349 62.606 61.300 -0.071 0.000 1.425 696 I CB -0.177 37.689 38.000 -0.222 0.000 1.079 696 I HN 0.270 nan 8.210 nan 0.000 0.425 697 N N 0.630 119.334 118.700 0.006 0.000 2.188 697 N HA -0.241 4.499 4.740 0.000 0.000 0.184 697 N C 1.513 177.082 175.510 0.099 0.000 1.018 697 N CA 1.454 54.522 53.050 0.029 0.000 0.858 697 N CB -0.568 37.952 38.487 0.055 0.000 0.989 697 N HN 0.629 nan 8.380 nan 0.000 0.426 698 W N 1.655 122.928 121.300 -0.044 0.000 2.381 698 W HA -0.049 4.612 4.660 0.001 0.000 0.301 698 W C 1.473 177.971 176.519 -0.035 0.000 1.205 698 W CA 0.799 58.131 57.345 -0.023 0.000 1.285 698 W CB -0.107 29.355 29.460 0.003 0.000 1.133 698 W HN -0.031 nan 8.180 nan 0.000 0.521 699 I N 0.209 120.770 120.570 -0.014 0.000 2.400 699 I HA -0.172 3.998 4.170 0.000 0.000 0.248 699 I C 2.092 178.097 176.117 -0.186 0.000 1.109 699 I CA 1.230 62.433 61.300 -0.162 0.000 1.425 699 I CB -0.458 37.519 38.000 -0.037 0.000 1.094 699 I HN -0.167 nan 8.210 nan 0.000 0.425 700 E N 0.650 120.754 120.200 -0.160 0.000 2.340 700 E HA 0.193 4.543 4.350 0.000 0.000 0.194 700 E C 0.574 177.086 176.600 -0.147 0.000 0.996 700 E CA 0.594 56.883 56.400 -0.187 0.000 0.869 700 E CB 0.352 29.900 29.700 -0.253 0.000 0.835 700 E HN 0.390 nan 8.360 nan 0.000 0.493 701 G N 0.388 109.116 108.800 -0.119 0.000 2.712 701 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 701 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 701 G C -0.786 174.084 174.900 -0.050 0.000 1.321 701 G CA -0.165 44.883 45.100 -0.085 0.000 0.813 701 G HN 0.200 nan 8.290 nan 0.000 0.599 702 R N 0.797 121.286 120.500 -0.018 0.000 2.560 702 R HA 0.562 4.902 4.340 0.000 0.000 0.267 702 R C 0.813 177.125 176.300 0.020 0.000 1.150 702 R CA 0.780 56.882 56.100 0.003 0.000 0.997 702 R CB 1.040 31.347 30.300 0.013 0.000 1.250 702 R HN 2.849 nan 8.270 nan 0.000 0.433 703 G N 3.790 112.604 108.800 0.024 0.000 2.554 703 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 703 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 703 G C -1.193 173.716 174.900 0.015 0.000 1.172 703 G CA -0.251 44.866 45.100 0.028 0.000 0.950 703 G HN 0.479 nan 8.290 nan 0.000 0.557 704 K N 0.852 121.262 120.400 0.016 0.000 2.244 704 K HA 0.625 4.945 4.320 0.000 0.000 0.260 704 K C -0.890 175.709 176.600 -0.002 0.000 0.951 704 K CA -0.437 55.852 56.287 0.004 0.000 0.826 704 K CB 1.952 34.454 32.500 0.003 0.000 1.108 704 K HN 0.404 nan 8.250 nan 0.000 0.433 705 S N 1.664 117.353 115.700 -0.019 0.000 2.462 705 S HA 0.441 4.912 4.470 0.000 0.000 0.294 705 S C -0.488 174.093 174.600 -0.031 0.000 1.144 705 S CA -0.858 57.320 58.200 -0.036 0.000 1.088 705 S CB 1.391 64.552 63.200 -0.064 0.000 1.009 705 S HN 0.498 nan 8.310 nan 0.000 0.484 706 V N 2.413 122.311 119.914 -0.026 0.000 2.971 706 V HA 0.826 4.946 4.120 0.000 0.000 0.309 706 V C -1.046 175.037 176.094 -0.019 0.000 1.130 706 V CA -0.734 61.554 62.300 -0.021 0.000 0.964 706 V CB 1.795 33.609 31.823 -0.014 0.000 1.029 706 V HN 0.621 nan 8.190 nan 0.000 0.427 707 V N 2.928 122.833 119.914 -0.015 0.000 2.850 707 V HA 0.832 4.952 4.120 0.000 0.000 0.315 707 V C 0.115 176.208 176.094 -0.002 0.000 1.064 707 V CA -0.447 61.849 62.300 -0.007 0.000 0.979 707 V CB 1.392 33.215 31.823 0.000 0.000 1.039 707 V HN 1.227 nan 8.190 nan 0.000 0.452 708 C N 2.366 121.664 119.300 -0.004 0.000 3.086 708 C HA 0.849 5.309 4.460 0.000 0.000 0.311 708 C C -0.975 173.993 174.990 -0.037 0.000 1.260 708 C CA -0.117 58.893 59.018 -0.013 0.000 1.426 708 C CB 1.364 29.092 27.740 -0.020 0.000 1.826 708 C HN 1.209 nan 8.230 nan 0.000 0.474 709 E N 2.752 122.925 120.200 -0.045 0.000 2.423 709 E HA 0.808 5.158 4.350 0.000 0.000 0.280 709 E C -1.346 175.203 176.600 -0.084 0.000 1.030 709 E CA -0.751 55.577 56.400 -0.120 0.000 0.812 709 E CB 1.735 31.421 29.700 -0.022 0.000 1.313 709 E HN 1.288 nan 8.360 nan 0.000 0.456 710 A N 0.426 123.157 122.820 -0.149 0.000 2.567 710 A HA 0.565 4.885 4.320 0.000 0.000 0.291 710 A C -1.794 175.753 177.584 -0.061 0.000 1.048 710 A CA -0.614 51.388 52.037 -0.057 0.000 0.661 710 A CB 1.727 20.699 19.000 -0.046 0.000 1.288 710 A HN 0.439 nan 8.150 nan 0.000 0.424 711 V N 1.493 121.420 119.914 0.022 0.000 2.443 711 V HA 0.443 4.563 4.120 0.000 0.000 0.293 711 V C -1.054 175.061 176.094 0.034 0.000 1.021 711 V CA -0.293 62.042 62.300 0.060 0.000 0.848 711 V CB 1.256 33.152 31.823 0.123 0.000 0.998 711 V HN 0.657 nan 8.190 nan 0.000 0.424 712 I N 7.663 128.246 120.570 0.022 0.000 2.342 712 I HA 0.432 4.602 4.170 0.000 0.000 0.291 712 I C -2.288 173.844 176.117 0.025 0.000 1.010 712 I CA -2.645 58.666 61.300 0.018 0.000 1.308 712 I CB 1.421 39.425 38.000 0.007 0.000 1.400 712 I HN 0.394 nan 8.210 nan 0.000 0.488 713 P HA 0.071 nan 4.420 nan 0.000 0.267 713 P C 0.426 177.737 177.300 0.019 0.000 1.205 713 P CA -0.012 63.102 63.100 0.022 0.000 0.765 713 P CB 0.793 32.504 31.700 0.019 0.000 0.828 714 A N 5.192 128.023 122.820 0.019 0.000 1.954 714 A HA -0.317 4.003 4.320 0.000 0.000 0.222 714 A C 2.101 179.692 177.584 0.013 0.000 1.199 714 A CA 2.119 54.165 52.037 0.016 0.000 0.657 714 A CB -1.149 17.860 19.000 0.015 0.000 0.823 714 A HN 0.594 nan 8.150 nan 0.000 0.463 715 K N -0.413 119.995 120.400 0.013 0.000 2.009 715 K HA -0.128 4.192 4.320 0.000 0.000 0.210 715 K C 1.797 178.405 176.600 0.012 0.000 1.049 715 K CA 1.909 58.203 56.287 0.012 0.000 0.929 715 K CB -0.395 32.112 32.500 0.011 0.000 0.714 715 K HN 0.255 nan 8.250 nan 0.000 0.440 716 V N 1.212 121.134 119.914 0.013 0.000 2.469 716 V HA -0.219 3.901 4.120 0.000 0.000 0.251 716 V C 2.389 178.491 176.094 0.013 0.000 1.064 716 V CA 1.487 63.795 62.300 0.014 0.000 1.066 716 V CB -0.194 31.638 31.823 0.014 0.000 0.667 716 V HN 0.192 nan 8.190 nan 0.000 0.461 717 V N -0.446 119.475 119.914 0.012 0.000 2.358 717 V HA -0.213 3.908 4.120 0.000 0.000 0.246 717 V C 2.536 178.636 176.094 0.009 0.000 1.047 717 V CA 2.067 64.372 62.300 0.009 0.000 1.035 717 V CB -0.698 31.129 31.823 0.007 0.000 0.658 717 V HN 0.417 nan 8.190 nan 0.000 0.452 718 R N -0.520 119.986 120.500 0.010 0.000 2.073 718 R HA -0.112 4.228 4.340 0.000 0.000 0.229 718 R C 2.384 178.694 176.300 0.016 0.000 1.120 718 R CA 1.527 57.633 56.100 0.011 0.000 0.967 718 R CB -0.047 30.259 30.300 0.010 0.000 0.862 718 R HN 0.604 nan 8.270 nan 0.000 0.436 719 E N -0.737 119.473 120.200 0.016 0.000 2.030 719 E HA -0.105 4.245 4.350 0.000 0.000 0.189 719 E C 1.955 178.568 176.600 0.022 0.000 0.974 719 E CA 1.227 57.638 56.400 0.018 0.000 0.807 719 E CB 0.255 29.964 29.700 0.015 0.000 0.771 719 E HN 0.081 nan 8.360 nan 0.000 0.451 720 V N 1.418 121.345 119.914 0.020 0.000 2.273 720 V HA -0.175 3.945 4.120 0.000 0.000 0.242 720 V C 2.272 178.383 176.094 0.029 0.000 1.035 720 V CA 1.268 63.582 62.300 0.023 0.000 1.013 720 V CB -0.423 31.412 31.823 0.020 0.000 0.652 720 V HN 0.241 nan 8.190 nan 0.000 0.452 721 L N -0.052 121.186 121.223 0.024 0.000 2.552 721 L HA 0.059 4.399 4.340 0.000 0.000 0.227 721 L C 0.831 177.717 176.870 0.027 0.000 1.146 721 L CA 0.332 55.186 54.840 0.023 0.000 0.858 721 L CB -0.371 41.693 42.059 0.009 0.000 0.969 721 L HN 0.354 nan 8.230 nan 0.000 0.451 722 K N 0.803 121.223 120.400 0.033 0.000 3.117 722 K HA -0.156 4.164 4.320 0.000 0.000 0.269 722 K C 0.159 176.759 176.600 -0.001 0.000 1.098 722 K CA 1.047 57.359 56.287 0.043 0.000 0.785 722 K CB -2.567 30.005 32.500 0.120 0.000 1.242 722 K HN 0.609 nan 8.250 nan 0.000 0.491 723 T N -4.143 110.404 114.554 -0.012 0.000 2.627 723 T HA 0.473 4.823 4.350 0.000 0.000 0.294 723 T C -0.362 174.329 174.700 -0.015 0.000 1.230 723 T CA -0.666 61.416 62.100 -0.030 0.000 1.084 723 T CB 1.875 70.710 68.868 -0.055 0.000 1.693 723 T HN -0.076 nan 8.240 nan 0.000 0.465 724 T N 0.999 115.542 114.554 -0.018 0.000 2.863 724 T HA 0.487 4.837 4.350 0.000 0.000 0.285 724 T C 1.111 175.807 174.700 -0.006 0.000 1.009 724 T CA -0.512 61.583 62.100 -0.009 0.000 0.989 724 T CB 1.620 70.483 68.868 -0.009 0.000 1.004 724 T HN 0.653 nan 8.240 nan 0.000 0.455 725 T N 1.563 116.119 114.554 0.003 0.000 2.759 725 T HA -0.146 4.204 4.350 0.000 0.000 0.269 725 T C 1.886 176.591 174.700 0.008 0.000 1.042 725 T CA 1.518 63.623 62.100 0.009 0.000 1.140 725 T CB -0.118 68.761 68.868 0.018 0.000 0.864 725 T HN 0.750 nan 8.240 nan 0.000 0.455 726 E N 0.670 120.873 120.200 0.005 0.000 2.077 726 E HA -0.137 4.213 4.350 0.000 0.000 0.193 726 E C 2.333 178.932 176.600 -0.001 0.000 0.989 726 E CA 1.092 57.495 56.400 0.004 0.000 0.800 726 E CB -0.186 29.516 29.700 0.002 0.000 0.746 726 E HN 0.495 nan 8.360 nan 0.000 0.452 727 A N 1.059 123.873 122.820 -0.009 0.000 1.897 727 A HA -0.139 4.181 4.320 0.000 0.000 0.215 727 A C 2.216 179.789 177.584 -0.018 0.000 1.181 727 A CA 1.328 53.354 52.037 -0.017 0.000 0.620 727 A CB -0.372 18.611 19.000 -0.028 0.000 0.821 727 A HN 0.260 nan 8.150 nan 0.000 0.443 728 M N -0.138 119.452 119.600 -0.016 0.000 2.082 728 M HA -0.168 4.312 4.480 0.000 0.000 0.258 728 M C 2.257 178.554 176.300 -0.004 0.000 1.071 728 M CA 1.699 56.990 55.300 -0.014 0.000 1.103 728 M CB -1.241 31.353 32.600 -0.009 0.000 1.307 728 M HN 0.430 nan 8.290 nan 0.000 0.409 729 I N -0.297 120.277 120.570 0.006 0.000 2.194 729 I HA -0.284 3.886 4.170 0.000 0.000 0.246 729 I C 2.351 178.474 176.117 0.011 0.000 1.093 729 I CA 1.349 62.658 61.300 0.015 0.000 1.355 729 I CB -0.586 37.428 38.000 0.023 0.000 1.046 729 I HN 0.291 nan 8.210 nan 0.000 0.413 730 E N 0.662 120.864 120.200 0.004 0.000 2.153 730 E HA -0.140 4.210 4.350 0.000 0.000 0.194 730 E C 2.088 178.688 176.600 -0.001 0.000 0.988 730 E CA 0.963 57.363 56.400 0.001 0.000 0.811 730 E CB -0.033 29.665 29.700 -0.004 0.000 0.746 730 E HN 0.268 nan 8.360 nan 0.000 0.466 731 V N 0.329 120.240 119.914 -0.006 0.000 2.446 731 V HA -0.130 3.990 4.120 0.000 0.000 0.244 731 V C 2.080 178.173 176.094 -0.002 0.000 1.039 731 V CA 1.584 63.878 62.300 -0.011 0.000 1.045 731 V CB -0.569 31.240 31.823 -0.024 0.000 0.681 731 V HN 0.300 nan 8.190 nan 0.000 0.459 732 N N 0.441 119.144 118.700 0.005 0.000 2.069 732 N HA -0.168 4.572 4.740 0.000 0.000 0.191 732 N C 1.642 177.171 175.510 0.030 0.000 1.031 732 N CA 1.851 54.911 53.050 0.017 0.000 0.852 732 N CB -0.204 38.296 38.487 0.022 0.000 1.018 732 N HN 0.469 nan 8.380 nan 0.000 0.423 733 I N 0.176 120.763 120.570 0.027 0.000 2.163 733 I HA -0.223 3.947 4.170 0.000 0.000 0.240 733 I C 1.528 177.664 176.117 0.032 0.000 1.081 733 I CA 0.939 62.259 61.300 0.033 0.000 1.353 733 I CB -0.353 37.662 38.000 0.025 0.000 1.054 733 I HN 0.249 nan 8.210 nan 0.000 0.407 734 N N 0.596 119.307 118.700 0.020 0.000 2.457 734 N HA -0.128 4.613 4.740 0.000 0.000 0.180 734 N C 1.629 177.147 175.510 0.013 0.000 1.050 734 N CA 0.794 53.853 53.050 0.015 0.000 0.906 734 N CB 0.138 38.629 38.487 0.006 0.000 0.968 734 N HN 0.460 nan 8.380 nan 0.000 0.445 735 K N 0.995 121.403 120.400 0.012 0.000 2.159 735 K HA 0.098 4.418 4.320 0.000 0.000 0.210 735 K C 1.017 177.626 176.600 0.016 0.000 1.026 735 K CA 0.220 56.508 56.287 0.002 0.000 0.959 735 K CB 0.117 32.610 32.500 -0.010 0.000 0.890 735 K HN -0.128 nan 8.250 nan 0.000 0.459 736 N N 1.153 119.875 118.700 0.036 0.000 2.520 736 N HA -0.056 4.684 4.740 0.000 0.000 0.185 736 N C 1.530 177.148 175.510 0.180 0.000 1.068 736 N CA 0.743 53.838 53.050 0.075 0.000 0.911 736 N CB 0.167 38.704 38.487 0.083 0.000 0.961 736 N HN 0.268 nan 8.380 nan 0.000 0.446 737 L N -1.220 120.093 121.223 0.150 0.000 2.919 737 L HA 0.147 4.487 4.340 0.000 0.000 0.169 737 L C 1.905 178.872 176.870 0.162 0.000 1.228 737 L CA 0.227 55.190 54.840 0.204 0.000 0.862 737 L CB -0.662 41.455 42.059 0.098 0.000 1.313 737 L HN -0.182 nan 8.230 nan 0.000 0.526 738 V N 0.840 120.805 119.914 0.085 0.000 2.407 738 V HA -0.179 3.941 4.120 0.000 0.000 0.248 738 V C 2.557 178.677 176.094 0.042 0.000 1.055 738 V CA 2.125 64.460 62.300 0.058 0.000 1.049 738 V CB -1.350 30.493 31.823 0.033 0.000 0.662 738 V HN 0.619 nan 8.190 nan 0.000 0.455 739 G N -0.661 108.155 108.800 0.027 0.000 2.414 739 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 739 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 739 G C 1.858 176.739 174.900 -0.032 0.000 1.188 739 G CA 1.045 46.142 45.100 -0.005 0.000 0.783 739 G HN 0.484 nan 8.290 nan 0.000 0.537 740 S N 1.029 116.699 115.700 -0.051 0.000 2.370 740 S HA -0.089 4.381 4.470 0.000 0.000 0.226 740 S C 2.747 177.272 174.600 -0.126 0.000 1.033 740 S CA 1.351 59.441 58.200 -0.185 0.000 1.011 740 S CB -0.389 62.573 63.200 -0.397 0.000 0.852 740 S HN 0.587 nan 8.310 nan 0.000 0.457 741 A N 1.193 124.044 122.820 0.052 0.000 1.969 741 A HA -0.033 4.287 4.320 0.000 0.000 0.218 741 A C 2.020 179.614 177.584 0.018 0.000 1.169 741 A CA 1.227 53.319 52.037 0.091 0.000 0.635 741 A CB -0.420 18.666 19.000 0.144 0.000 0.810 741 A HN 0.367 nan 8.150 nan 0.000 0.445 742 M N -0.538 119.062 119.600 0.001 0.000 2.319 742 M HA 0.029 4.509 4.480 0.000 0.000 0.265 742 M C 2.150 178.433 176.300 -0.029 0.000 1.068 742 M CA 1.219 56.513 55.300 -0.010 0.000 1.118 742 M CB -1.338 31.256 32.600 -0.009 0.000 1.395 742 M HN 0.454 nan 8.290 nan 0.000 0.435 743 A N -0.516 122.273 122.820 -0.053 0.000 2.251 743 A HA 0.427 4.747 4.320 0.000 0.000 0.209 743 A C 1.429 178.967 177.584 -0.078 0.000 1.187 743 A CA 0.674 52.670 52.037 -0.068 0.000 0.823 743 A CB -0.832 18.113 19.000 -0.091 0.000 0.846 743 A HN 0.615 nan 8.150 nan 0.000 0.486 744 G N 0.026 108.785 108.800 -0.068 0.000 2.324 744 G HA2 -0.167 3.793 3.960 0.000 0.000 0.292 744 G HA3 -0.167 3.793 3.960 0.000 0.000 0.292 744 G C 0.180 175.011 174.900 -0.114 0.000 1.079 744 G CA 0.566 45.627 45.100 -0.065 0.000 1.026 744 G HN 1.079 nan 8.290 nan 0.000 0.506 745 S N -0.605 114.982 115.700 -0.188 0.000 2.616 745 S HA 0.776 5.246 4.470 0.000 0.000 0.277 745 S C 0.388 174.809 174.600 -0.298 0.000 1.234 745 S CA -0.815 57.199 58.200 -0.310 0.000 1.028 745 S CB 0.545 63.420 63.200 -0.542 0.000 0.988 745 S HN 0.470 nan 8.310 nan 0.000 0.522 746 I N 3.670 124.047 120.570 -0.322 0.000 2.439 746 I HA 0.399 4.569 4.170 0.000 0.000 0.283 746 I C 1.152 176.919 176.117 -0.583 0.000 1.023 746 I CA 0.140 61.238 61.300 -0.338 0.000 1.100 746 I CB 0.417 38.298 38.000 -0.198 0.000 1.238 746 I HN 1.038 nan 8.210 nan 0.000 0.445 747 G N 4.929 113.108 108.800 -1.035 0.000 2.217 747 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 747 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 747 G C 0.778 175.221 174.900 -0.761 0.000 0.990 747 G CA -0.029 44.242 45.100 -1.381 0.000 0.627 747 G HN 0.897 nan 8.290 nan 0.000 0.522 748 G N 0.078 108.473 108.800 -0.675 0.000 4.126 748 G HA2 0.506 4.466 3.960 0.000 0.000 0.282 748 G HA3 0.506 4.466 3.960 0.000 0.000 0.282 748 G C -0.150 174.415 174.900 -0.559 0.000 1.221 748 G CA -0.492 44.319 45.100 -0.482 0.000 1.527 748 G HN 0.358 nan 8.290 nan 0.000 0.612 749 Y N 1.771 121.981 120.300 -0.150 0.000 2.832 749 Y HA 0.276 4.827 4.550 0.003 0.000 0.372 749 Y C 0.557 176.453 175.900 -0.006 0.000 1.238 749 Y CA -1.067 56.999 58.100 -0.057 0.000 1.713 749 Y CB -0.150 38.303 38.460 -0.012 0.000 1.809 749 Y HN 0.598 nan 8.280 nan 0.000 0.472 750 N N -1.648 117.068 118.700 0.026 0.000 2.825 750 N HA 0.628 5.368 4.740 0.000 0.000 0.253 750 N C 0.034 175.556 175.510 0.019 0.000 1.426 750 N CA -0.483 52.596 53.050 0.049 0.000 0.851 750 N CB 0.751 39.274 38.487 0.060 0.000 1.470 750 N HN 0.017 nan 8.380 nan 0.000 0.517 751 A N -0.077 122.772 122.820 0.048 0.000 1.843 751 A HA 0.028 4.348 4.320 0.000 0.000 0.213 751 A C 0.776 178.419 177.584 0.098 0.000 1.202 751 A CA 1.672 53.723 52.037 0.024 0.000 0.607 751 A CB -0.998 17.980 19.000 -0.037 0.000 0.847 751 A HN 0.984 nan 8.150 nan 0.000 0.445 752 H N -4.784 114.267 119.070 -0.032 0.000 3.237 752 H HA 0.662 5.218 4.556 -0.000 0.000 0.224 752 H C 0.806 176.110 175.328 -0.040 0.000 1.370 752 H CA 0.025 56.050 56.048 -0.038 0.000 1.112 752 H CB -0.111 29.632 29.762 -0.032 0.000 2.482 752 H HN 0.286 nan 8.280 nan 0.000 0.561 753 A N 1.334 124.160 122.820 0.010 0.000 1.958 753 A HA -0.199 4.121 4.320 0.000 0.000 0.221 753 A C 2.589 180.087 177.584 -0.142 0.000 1.178 753 A CA 2.123 54.114 52.037 -0.076 0.000 0.642 753 A CB -0.877 18.108 19.000 -0.025 0.000 0.816 753 A HN 0.750 nan 8.150 nan 0.000 0.453 754 A N 0.229 122.981 122.820 -0.113 0.000 1.892 754 A HA -0.269 4.051 4.320 0.000 0.000 0.218 754 A C 1.959 179.446 177.584 -0.162 0.000 1.188 754 A CA 1.979 53.935 52.037 -0.135 0.000 0.631 754 A CB -0.744 18.200 19.000 -0.094 0.000 0.822 754 A HN 0.560 nan 8.150 nan 0.000 0.447 755 N N 0.201 118.796 118.700 -0.174 0.000 2.094 755 N HA -0.160 4.580 4.740 0.000 0.000 0.191 755 N C 1.557 176.946 175.510 -0.202 0.000 1.023 755 N CA 1.810 54.751 53.050 -0.182 0.000 0.857 755 N CB -0.386 37.963 38.487 -0.230 0.000 1.013 755 N HN 0.478 nan 8.380 nan 0.000 0.426 756 I N 0.116 120.526 120.570 -0.267 0.000 2.353 756 I HA -0.096 4.074 4.170 0.000 0.000 0.248 756 I C 2.234 178.271 176.117 -0.132 0.000 1.119 756 I CA 0.577 61.765 61.300 -0.186 0.000 1.417 756 I CB -1.193 36.694 38.000 -0.189 0.000 1.078 756 I HN -0.102 nan 8.210 nan 0.000 0.421 757 V N 1.287 121.089 119.914 -0.186 0.000 2.270 757 V HA -0.256 3.864 4.120 0.000 0.000 0.245 757 V C 2.646 178.567 176.094 -0.288 0.000 1.043 757 V CA 2.426 64.554 62.300 -0.287 0.000 1.014 757 V CB -1.076 30.474 31.823 -0.457 0.000 0.645 757 V HN 0.425 nan 8.190 nan 0.000 0.447 758 T N 0.704 115.119 114.554 -0.231 0.000 2.635 758 T HA -0.253 4.097 4.350 0.000 0.000 0.267 758 T C 2.069 176.770 174.700 0.002 0.000 1.040 758 T CA 1.830 63.864 62.100 -0.111 0.000 1.156 758 T CB -0.647 68.168 68.868 -0.088 0.000 0.863 758 T HN 0.567 nan 8.240 nan 0.000 0.430 759 A N 1.403 124.212 122.820 -0.019 0.000 1.873 759 A HA -0.104 4.216 4.320 0.000 0.000 0.218 759 A C 2.377 179.990 177.584 0.048 0.000 1.193 759 A CA 1.707 53.748 52.037 0.008 0.000 0.629 759 A CB -0.965 18.025 19.000 -0.016 0.000 0.826 759 A HN 0.549 nan 8.150 nan 0.000 0.447 760 I N -2.244 118.367 120.570 0.069 0.000 2.226 760 I HA -0.253 3.917 4.170 0.000 0.000 0.245 760 I C 2.425 178.647 176.117 0.174 0.000 1.100 760 I CA 1.327 62.689 61.300 0.103 0.000 1.374 760 I CB -0.481 37.587 38.000 0.112 0.000 1.057 760 I HN 0.348 nan 8.210 nan 0.000 0.413 761 Y N 0.978 121.259 120.300 -0.032 0.000 2.181 761 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 761 Y C 2.456 178.344 175.900 -0.020 0.000 1.146 761 Y CA 1.270 59.355 58.100 -0.026 0.000 1.164 761 Y CB -0.528 37.918 38.460 -0.024 0.000 0.982 761 Y HN 0.088 nan 8.280 nan 0.000 0.515 762 I N -1.007 119.649 120.570 0.144 0.000 2.315 762 I HA -0.269 3.901 4.170 0.000 0.000 0.248 762 I C 2.485 178.623 176.117 0.034 0.000 1.117 762 I CA 1.108 62.449 61.300 0.069 0.000 1.404 762 I CB -0.611 37.420 38.000 0.051 0.000 1.071 762 I HN 0.128 nan 8.210 nan 0.000 0.419 763 A N -0.371 122.469 122.820 0.034 0.000 1.969 763 A HA -0.164 4.156 4.320 0.000 0.000 0.218 763 A C 1.991 179.574 177.584 -0.002 0.000 1.169 763 A CA 1.223 53.269 52.037 0.015 0.000 0.635 763 A CB -0.750 18.261 19.000 0.017 0.000 0.810 763 A HN 0.565 nan 8.150 nan 0.000 0.445 764 C N -0.635 118.656 119.300 -0.014 0.000 2.589 764 C HA 0.516 4.976 4.460 0.000 0.000 0.307 764 C C 1.701 176.646 174.990 -0.075 0.000 1.328 764 C CA -0.234 58.755 59.018 -0.048 0.000 1.742 764 C CB -1.193 26.505 27.740 -0.071 0.000 2.037 764 C HN 1.019 nan 8.230 nan 0.000 0.592 765 G N 1.503 110.272 108.800 -0.053 0.000 2.198 765 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 765 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 765 G C 0.049 174.892 174.900 -0.095 0.000 1.025 765 G CA 0.179 45.245 45.100 -0.057 0.000 0.769 765 G HN 0.545 nan 8.290 nan 0.000 0.507 766 Q N -0.098 119.609 119.800 -0.154 0.000 2.222 766 Q HA 0.362 4.702 4.340 0.000 0.000 0.211 766 Q C -0.094 175.867 176.000 -0.065 0.000 1.013 766 Q CA -0.651 55.000 55.803 -0.253 0.000 0.993 766 Q CB 0.547 28.820 28.738 -0.775 0.000 1.151 766 Q HN 0.291 nan 8.270 nan 0.000 0.544 767 D N 0.254 120.650 120.400 -0.007 0.000 2.422 767 D HA 0.221 4.861 4.640 0.000 0.000 0.227 767 D C 0.468 176.887 176.300 0.199 0.000 1.190 767 D CA -0.094 53.956 54.000 0.082 0.000 0.905 767 D CB 0.700 41.540 40.800 0.066 0.000 1.034 767 D HN 0.533 nan 8.370 nan 0.000 0.507 768 A N 3.631 126.550 122.820 0.165 0.000 2.139 768 A HA -0.140 4.180 4.320 0.000 0.000 0.221 768 A C 1.993 179.626 177.584 0.081 0.000 1.159 768 A CA 1.769 53.898 52.037 0.153 0.000 0.662 768 A CB -0.147 18.905 19.000 0.088 0.000 0.796 768 A HN 0.593 nan 8.150 nan 0.000 0.463 769 A N -1.148 121.716 122.820 0.073 0.000 2.123 769 A HA -0.029 4.292 4.320 0.000 0.000 0.214 769 A C 1.854 179.463 177.584 0.041 0.000 1.152 769 A CA 0.881 52.943 52.037 0.040 0.000 0.728 769 A CB -0.274 18.747 19.000 0.035 0.000 0.814 769 A HN 0.618 nan 8.150 nan 0.000 0.464 770 Q N -0.201 119.650 119.800 0.085 0.000 2.482 770 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 770 Q C 1.362 177.371 176.000 0.014 0.000 0.961 770 Q CA 0.530 56.386 55.803 0.087 0.000 0.945 770 Q CB -0.251 28.588 28.738 0.170 0.000 1.012 770 Q HN 0.747 nan 8.270 nan 0.000 0.515 771 N N 0.513 119.180 118.700 -0.055 0.000 2.272 771 N HA -0.159 4.581 4.740 0.000 0.000 0.185 771 N C 1.412 176.851 175.510 -0.118 0.000 1.014 771 N CA 1.010 53.949 53.050 -0.185 0.000 0.870 771 N CB -0.026 38.376 38.487 -0.142 0.000 0.975 771 N HN 0.002 nan 8.380 nan 0.000 0.433 772 V N -0.264 119.616 119.914 -0.056 0.000 2.233 772 V HA -0.157 3.963 4.120 0.000 0.000 0.247 772 V C 2.313 178.387 176.094 -0.032 0.000 1.050 772 V CA 2.211 64.487 62.300 -0.041 0.000 1.010 772 V CB -1.228 30.584 31.823 -0.018 0.000 0.637 772 V HN 0.579 nan 8.190 nan 0.000 0.444 773 G N -1.806 106.991 108.800 -0.006 0.000 2.539 773 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 773 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 773 G C 1.757 176.672 174.900 0.025 0.000 1.141 773 G CA 0.775 45.886 45.100 0.019 0.000 0.806 773 G HN 0.467 nan 8.290 nan 0.000 0.533 774 S N 1.053 116.751 115.700 -0.004 0.000 2.419 774 S HA -0.066 4.404 4.470 0.000 0.000 0.233 774 S C 2.504 177.072 174.600 -0.053 0.000 1.016 774 S CA 1.148 59.339 58.200 -0.015 0.000 0.974 774 S CB -0.075 63.089 63.200 -0.060 0.000 0.786 774 S HN 0.331 nan 8.310 nan 0.000 0.492 775 S N 1.781 117.432 115.700 -0.082 0.000 2.522 775 S HA 0.100 4.570 4.470 0.000 0.000 0.227 775 S C 0.514 175.113 174.600 -0.002 0.000 0.986 775 S CA -0.104 58.051 58.200 -0.074 0.000 0.929 775 S CB -0.235 62.903 63.200 -0.103 0.000 0.769 775 S HN 0.453 nan 8.310 nan 0.000 0.529 776 N N 1.850 120.582 118.700 0.053 0.000 2.292 776 N HA 0.077 4.817 4.740 0.000 0.000 0.258 776 N C -0.433 175.225 175.510 0.247 0.000 1.261 776 N CA 0.461 53.603 53.050 0.154 0.000 0.845 776 N CB 0.404 39.095 38.487 0.341 0.000 1.064 776 N HN 0.343 nan 8.380 nan 0.000 0.471 777 C N 3.832 123.299 119.300 0.279 0.000 3.218 777 C HA 0.475 4.935 4.460 0.000 0.000 0.420 777 C C -0.913 174.271 174.990 0.323 0.000 0.987 777 C CA -1.038 58.156 59.018 0.292 0.000 1.196 777 C CB 0.071 27.891 27.740 0.133 0.000 1.576 777 C HN 0.767 nan 8.230 nan 0.000 0.594 778 I N 6.120 126.923 120.570 0.387 0.000 2.362 778 I HA 0.645 4.815 4.170 0.000 0.000 0.289 778 I C 0.273 176.500 176.117 0.184 0.000 0.994 778 I CA 0.337 61.842 61.300 0.342 0.000 1.158 778 I CB 1.722 39.964 38.000 0.404 0.000 1.315 778 I HN 0.912 nan 8.210 nan 0.000 0.451 779 T N 6.681 121.322 114.554 0.145 0.000 2.771 779 T HA 0.611 4.961 4.350 0.000 0.000 0.281 779 T C -0.666 174.075 174.700 0.068 0.000 0.982 779 T CA -0.652 61.496 62.100 0.081 0.000 0.978 779 T CB 0.958 69.861 68.868 0.059 0.000 0.930 779 T HN 0.476 nan 8.240 nan 0.000 0.447 780 L N 3.875 125.125 121.223 0.044 0.000 2.346 780 L HA 0.665 5.006 4.340 0.000 0.000 0.274 780 L C -0.049 176.840 176.870 0.032 0.000 1.007 780 L CA -1.054 53.819 54.840 0.055 0.000 0.818 780 L CB 2.122 44.233 42.059 0.086 0.000 1.284 780 L HN 0.551 nan 8.230 nan 0.000 0.424 781 M N 2.649 122.284 119.600 0.059 0.000 2.204 781 M HA 0.458 4.938 4.480 0.000 0.000 0.293 781 M C -1.115 175.255 176.300 0.117 0.000 0.994 781 M CA -0.428 54.908 55.300 0.061 0.000 0.925 781 M CB 2.595 35.210 32.600 0.025 0.000 1.577 781 M HN 0.556 nan 8.290 nan 0.000 0.439 782 E N 1.260 121.581 120.200 0.202 0.000 2.320 782 E HA 0.760 5.111 4.350 0.000 0.000 0.264 782 E C -0.810 175.870 176.600 0.133 0.000 0.923 782 E CA -0.986 55.511 56.400 0.162 0.000 0.796 782 E CB 2.378 32.177 29.700 0.165 0.000 1.262 782 E HN 0.743 nan 8.360 nan 0.000 0.428 783 A N 1.197 124.062 122.820 0.074 0.000 2.388 783 A HA 0.490 4.810 4.320 0.000 0.000 0.257 783 A C -0.127 177.488 177.584 0.052 0.000 1.095 783 A CA 0.057 52.126 52.037 0.055 0.000 0.791 783 A CB 0.840 19.858 19.000 0.030 0.000 1.029 783 A HN 0.364 nan 8.150 nan 0.000 0.489 784 S N 0.520 116.253 115.700 0.055 0.000 2.671 784 S HA 0.820 5.290 4.470 0.000 0.000 0.277 784 S C -0.203 174.415 174.600 0.031 0.000 1.165 784 S CA 0.727 58.952 58.200 0.040 0.000 0.822 784 S CB 1.110 64.359 63.200 0.082 0.000 1.150 784 S HN 2.830 nan 8.310 nan 0.000 0.479 785 G N 2.234 111.046 108.800 0.019 0.000 2.707 785 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 785 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 785 G C -2.451 172.453 174.900 0.007 0.000 1.315 785 G CA -0.246 44.863 45.100 0.016 0.000 0.832 785 G HN 0.611 nan 8.290 nan 0.000 0.573 786 P HA 0.015 nan 4.420 nan 0.000 0.218 786 P C 1.537 178.839 177.300 0.003 0.000 1.146 786 P CA 2.347 65.449 63.100 0.003 0.000 0.813 786 P CB 0.122 31.824 31.700 0.004 0.000 0.778 787 T N -3.426 111.131 114.554 0.006 0.000 3.040 787 T HA 0.165 4.515 4.350 0.000 0.000 0.266 787 T C 0.243 174.947 174.700 0.008 0.000 1.005 787 T CA -0.372 61.732 62.100 0.006 0.000 0.906 787 T CB -0.646 68.226 68.868 0.007 0.000 1.082 787 T HN 0.144 nan 8.240 nan 0.000 0.531 788 N N 1.611 120.317 118.700 0.010 0.000 2.754 788 N HA -0.167 4.573 4.740 0.000 0.000 0.248 788 N C 0.316 175.836 175.510 0.017 0.000 1.093 788 N CA 0.610 53.668 53.050 0.014 0.000 0.699 788 N CB -0.455 38.037 38.487 0.009 0.000 1.016 788 N HN 0.570 nan 8.380 nan 0.000 0.552 789 E N -0.518 119.693 120.200 0.018 0.000 2.511 789 E HA 0.053 4.403 4.350 0.000 0.000 0.209 789 E C -0.486 176.128 176.600 0.024 0.000 0.986 789 E CA -0.074 56.337 56.400 0.018 0.000 0.974 789 E CB 0.494 30.202 29.700 0.013 0.000 1.030 789 E HN 0.300 nan 8.360 nan 0.000 0.490 790 D N 1.401 121.820 120.400 0.031 0.000 2.264 790 D HA 0.183 4.823 4.640 0.000 0.000 0.249 790 D C -0.464 175.869 176.300 0.056 0.000 1.070 790 D CA -0.397 53.628 54.000 0.040 0.000 0.912 790 D CB 1.900 42.727 40.800 0.046 0.000 1.193 790 D HN -0.048 nan 8.370 nan 0.000 0.427 791 L N 2.935 124.190 121.223 0.054 0.000 2.265 791 L HA 0.227 4.567 4.340 0.000 0.000 0.289 791 L C -1.246 175.676 176.870 0.086 0.000 1.033 791 L CA -0.676 54.200 54.840 0.060 0.000 0.814 791 L CB 0.520 42.594 42.059 0.024 0.000 1.203 791 L HN 0.238 nan 8.230 nan 0.000 0.423 792 Y N 6.348 126.653 120.300 0.008 0.000 2.326 792 Y HA 0.604 5.154 4.550 0.001 0.000 0.337 792 Y C -0.840 175.067 175.900 0.012 0.000 1.023 792 Y CA -0.619 57.486 58.100 0.009 0.000 1.143 792 Y CB 0.966 39.430 38.460 0.007 0.000 1.183 792 Y HN 0.639 nan 8.280 nan 0.000 0.485 793 I N 6.296 126.415 120.570 -0.752 0.000 2.582 793 I HA 0.581 4.751 4.170 0.000 0.000 0.292 793 I C -1.323 174.391 176.117 -0.671 0.000 1.066 793 I CA -0.347 60.631 61.300 -0.536 0.000 1.053 793 I CB 1.595 39.455 38.000 -0.233 0.000 1.241 793 I HN 0.775 nan 8.210 nan 0.000 0.421 794 S N 5.825 121.289 115.700 -0.394 0.000 2.595 794 S HA 0.724 5.194 4.470 0.000 0.000 0.281 794 S C -1.327 173.230 174.600 -0.072 0.000 1.117 794 S CA -0.629 57.441 58.200 -0.216 0.000 0.873 794 S CB 1.820 64.967 63.200 -0.089 0.000 1.108 794 S HN 0.690 nan 8.310 nan 0.000 0.477 795 C N 2.215 121.495 119.300 -0.033 0.000 2.432 795 C HA 0.743 5.204 4.460 0.000 0.000 0.334 795 C C -0.380 174.623 174.990 0.021 0.000 1.155 795 C CA -0.413 58.611 59.018 0.010 0.000 1.335 795 C CB 0.944 28.687 27.740 0.005 0.000 1.964 795 C HN 0.974 nan 8.230 nan 0.000 0.444 796 T N 4.881 119.462 114.554 0.045 0.000 2.770 796 T HA 0.554 4.904 4.350 0.000 0.000 0.283 796 T C -0.348 174.381 174.700 0.048 0.000 0.988 796 T CA -0.269 61.843 62.100 0.019 0.000 0.957 796 T CB 0.798 69.653 68.868 -0.021 0.000 0.930 796 T HN 0.559 nan 8.240 nan 0.000 0.443 797 M N 4.663 124.279 119.600 0.026 0.000 2.046 797 M HA 0.288 4.768 4.480 0.000 0.000 0.309 797 M C -2.066 174.237 176.300 0.005 0.000 0.935 797 M CA -2.251 53.083 55.300 0.056 0.000 0.915 797 M CB 2.415 35.046 32.600 0.052 0.000 1.474 797 M HN 0.252 nan 8.290 nan 0.000 0.415 798 P HA -0.016 nan 4.420 nan 0.000 0.225 798 P C 0.100 177.390 177.300 -0.017 0.000 1.156 798 P CA 0.730 63.779 63.100 -0.085 0.000 0.787 798 P CB 0.293 31.854 31.700 -0.231 0.000 0.802 799 S N -1.070 114.656 115.700 0.043 0.000 2.300 799 S HA 0.379 4.849 4.470 0.000 0.000 0.172 799 S C -0.167 174.472 174.600 0.064 0.000 1.484 799 S CA -0.614 57.616 58.200 0.050 0.000 1.265 799 S CB -1.097 62.146 63.200 0.072 0.000 1.313 799 S HN -0.081 nan 8.310 nan 0.000 0.387 800 I N 2.276 122.883 120.570 0.062 0.000 2.329 800 I HA 0.177 4.347 4.170 0.000 0.000 0.295 800 I C 0.084 176.268 176.117 0.110 0.000 1.109 800 I CA -0.117 61.243 61.300 0.100 0.000 1.297 800 I CB 0.331 38.383 38.000 0.087 0.000 1.433 800 I HN 0.407 nan 8.210 nan 0.000 0.509 801 E N 7.113 127.404 120.200 0.152 0.000 2.052 801 E HA 0.509 4.859 4.350 0.000 0.000 0.283 801 E C -0.601 176.056 176.600 0.095 0.000 1.071 801 E CA 0.030 56.499 56.400 0.115 0.000 0.851 801 E CB 1.290 31.061 29.700 0.118 0.000 1.066 801 E HN 0.484 nan 8.360 nan 0.000 0.396 802 I N 1.593 122.160 120.570 -0.005 0.000 3.006 802 I HA 0.710 4.880 4.170 0.000 0.000 0.306 802 I C -0.726 175.323 176.117 -0.113 0.000 1.250 802 I CA -0.575 60.648 61.300 -0.129 0.000 0.996 802 I CB 2.144 40.073 38.000 -0.119 0.000 1.261 802 I HN 0.550 nan 8.210 nan 0.000 0.442 803 G N 1.413 110.121 108.800 -0.154 0.000 2.698 803 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 803 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 803 G C -0.764 174.061 174.900 -0.126 0.000 1.437 803 G CA -0.190 44.838 45.100 -0.119 0.000 0.852 803 G HN 0.435 nan 8.290 nan 0.000 0.499 804 T N 0.033 114.523 114.554 -0.107 0.000 3.132 804 T HA 0.435 4.785 4.350 0.000 0.000 0.274 804 T C -0.208 174.441 174.700 -0.086 0.000 1.011 804 T CA 0.186 62.230 62.100 -0.093 0.000 0.899 804 T CB 0.253 69.073 68.868 -0.079 0.000 1.089 804 T HN 0.411 nan 8.240 nan 0.000 0.543 805 V N 0.419 120.277 119.914 -0.093 0.000 2.932 805 V HA 0.786 4.906 4.120 0.000 0.000 0.307 805 V C 0.384 176.433 176.094 -0.075 0.000 1.147 805 V CA -0.357 61.892 62.300 -0.084 0.000 0.951 805 V CB 1.494 33.253 31.823 -0.108 0.000 1.031 805 V HN 0.537 nan 8.190 nan 0.000 0.426 806 G N 2.291 111.057 108.800 -0.057 0.000 2.828 806 G HA2 0.406 4.367 3.960 0.000 0.000 0.463 806 G HA3 0.406 4.367 3.960 0.000 0.000 0.463 806 G C 0.659 175.534 174.900 -0.042 0.000 1.394 806 G CA 0.041 45.115 45.100 -0.044 0.000 0.862 806 G HN 2.539 nan 8.290 nan 0.000 0.540 807 G N -0.887 107.895 108.800 -0.031 0.000 2.596 807 G HA2 0.173 4.133 3.960 0.000 0.000 0.295 807 G HA3 0.173 4.133 3.960 0.000 0.000 0.295 807 G C 1.905 176.790 174.900 -0.025 0.000 1.240 807 G CA 1.982 47.067 45.100 -0.026 0.000 0.985 807 G HN 2.527 nan 8.290 nan 0.000 0.555 808 G N -1.395 107.389 108.800 -0.026 0.000 2.679 808 G HA2 0.191 4.152 3.960 0.000 0.000 0.212 808 G HA3 0.191 4.152 3.960 0.000 0.000 0.212 808 G C 1.590 176.471 174.900 -0.032 0.000 1.137 808 G CA 1.965 47.053 45.100 -0.020 0.000 0.787 808 G HN 1.007 nan 8.290 nan 0.000 0.534 809 T N 1.191 115.718 114.554 -0.046 0.000 3.051 809 T HA -0.058 4.292 4.350 0.000 0.000 0.269 809 T C 2.084 176.759 174.700 -0.042 0.000 1.127 809 T CA 0.675 62.744 62.100 -0.052 0.000 1.107 809 T CB -0.139 68.689 68.868 -0.065 0.000 0.898 809 T HN 0.298 nan 8.240 nan 0.000 0.517 810 N N 0.842 119.520 118.700 -0.036 0.000 2.424 810 N HA 0.119 4.859 4.740 0.000 0.000 0.178 810 N C 0.416 175.902 175.510 -0.041 0.000 1.060 810 N CA 0.179 53.209 53.050 -0.035 0.000 0.901 810 N CB 0.124 38.593 38.487 -0.029 0.000 0.979 810 N HN 0.407 nan 8.380 nan 0.000 0.451 811 L N 1.217 122.417 121.223 -0.038 0.000 2.417 811 L HA 0.163 4.503 4.340 0.000 0.000 0.268 811 L C 1.865 178.704 176.870 -0.053 0.000 1.158 811 L CA -0.303 54.508 54.840 -0.050 0.000 0.819 811 L CB 1.045 43.097 42.059 -0.011 0.000 1.112 811 L HN -0.078 nan 8.230 nan 0.000 0.458 812 L N 2.099 123.275 121.223 -0.079 0.000 2.072 812 L HA -0.079 4.261 4.340 0.000 0.000 0.205 812 L C -0.394 176.449 176.870 -0.046 0.000 1.079 812 L CA 1.209 56.009 54.840 -0.066 0.000 0.752 812 L CB -1.372 40.635 42.059 -0.087 0.000 0.906 812 L HN 0.578 nan 8.230 nan 0.000 0.436 813 P HA -0.148 nan 4.420 nan 0.000 0.216 813 P C 1.448 178.738 177.300 -0.016 0.000 1.153 813 P CA 0.975 64.063 63.100 -0.020 0.000 0.844 813 P CB -0.023 31.675 31.700 -0.002 0.000 0.787 814 Q N -0.002 119.790 119.800 -0.013 0.000 2.084 814 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 814 Q C 2.132 178.117 176.000 -0.024 0.000 0.978 814 Q CA 1.446 57.238 55.803 -0.017 0.000 0.844 814 Q CB -1.236 27.490 28.738 -0.019 0.000 0.898 814 Q HN 0.452 nan 8.270 nan 0.000 0.426 815 Q N 0.396 120.180 119.800 -0.027 0.000 2.234 815 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 815 Q C 2.054 178.042 176.000 -0.020 0.000 0.980 815 Q CA 1.272 57.059 55.803 -0.027 0.000 0.869 815 Q CB -0.160 28.559 28.738 -0.030 0.000 0.912 815 Q HN 0.475 nan 8.270 nan 0.000 0.436 816 A N -0.005 122.804 122.820 -0.018 0.000 1.877 816 A HA -0.204 4.117 4.320 0.000 0.000 0.216 816 A C 2.242 179.823 177.584 -0.004 0.000 1.186 816 A CA 1.369 53.399 52.037 -0.011 0.000 0.620 816 A CB -0.859 18.133 19.000 -0.013 0.000 0.822 816 A HN 0.516 nan 8.150 nan 0.000 0.443 817 C N -0.696 118.601 119.300 -0.006 0.000 2.432 817 C HA 0.052 4.512 4.460 0.000 0.000 0.280 817 C C 2.577 177.568 174.990 0.001 0.000 1.353 817 C CA 0.688 59.706 59.018 0.000 0.000 1.766 817 C CB -1.473 26.266 27.740 -0.003 0.000 1.924 817 C HN 0.595 nan 8.230 nan 0.000 0.509 818 L N 0.310 121.528 121.223 -0.009 0.000 2.072 818 L HA -0.156 4.184 4.340 0.000 0.000 0.205 818 L C 2.846 179.720 176.870 0.007 0.000 1.079 818 L CA 1.370 56.203 54.840 -0.011 0.000 0.752 818 L CB -0.729 41.314 42.059 -0.027 0.000 0.906 818 L HN 0.439 nan 8.230 nan 0.000 0.436 819 Q N -0.474 119.330 119.800 0.006 0.000 2.119 819 Q HA -0.256 4.084 4.340 0.000 0.000 0.201 819 Q C 2.194 178.211 176.000 0.029 0.000 0.972 819 Q CA 1.404 57.216 55.803 0.015 0.000 0.847 819 Q CB -0.273 28.468 28.738 0.005 0.000 0.903 819 Q HN 0.514 nan 8.270 nan 0.000 0.433 820 M N 0.618 120.235 119.600 0.028 0.000 2.195 820 M HA -0.175 4.305 4.480 0.000 0.000 0.260 820 M C 1.295 177.642 176.300 0.078 0.000 1.066 820 M CA 1.427 56.751 55.300 0.040 0.000 1.089 820 M CB 0.152 32.772 32.600 0.033 0.000 1.377 820 M HN 0.168 nan 8.290 nan 0.000 0.411 821 L N -0.908 120.370 121.223 0.092 0.000 2.640 821 L HA 0.283 4.623 4.340 0.000 0.000 0.230 821 L C 1.005 177.986 176.870 0.185 0.000 1.123 821 L CA 0.087 55.035 54.840 0.180 0.000 0.900 821 L CB -0.168 41.949 42.059 0.097 0.000 1.146 821 L HN 0.528 nan 8.230 nan 0.000 0.484 822 G N 0.880 109.742 108.800 0.102 0.000 2.338 822 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 822 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 822 G C 0.410 175.354 174.900 0.073 0.000 1.040 822 G CA 0.525 45.673 45.100 0.080 0.000 1.004 822 G HN 0.208 nan 8.290 nan 0.000 0.509 823 V N -0.650 119.288 119.914 0.040 0.000 3.431 823 V HA 0.223 4.343 4.120 0.000 0.000 0.255 823 V C 1.440 177.529 176.094 -0.009 0.000 1.403 823 V CA 0.611 62.918 62.300 0.013 0.000 1.101 823 V CB 0.382 32.199 31.823 -0.011 0.000 0.891 823 V HN 0.590 nan 8.190 nan 0.000 0.446 824 Q N 1.664 121.458 119.800 -0.009 0.000 2.568 824 Q HA 0.100 4.440 4.340 0.000 0.000 0.367 824 Q C 0.888 176.874 176.000 -0.023 0.000 1.138 824 Q CA 2.022 57.813 55.803 -0.020 0.000 1.109 824 Q CB -0.093 28.637 28.738 -0.013 0.000 1.138 824 Q HN 0.794 nan 8.270 nan 0.000 0.419 825 G N 2.109 110.888 108.800 -0.034 0.000 2.749 825 G HA2 -0.137 3.823 3.960 0.000 0.000 0.242 825 G HA3 -0.137 3.823 3.960 0.000 0.000 0.242 825 G C -0.483 174.391 174.900 -0.044 0.000 1.364 825 G CA -0.033 45.044 45.100 -0.037 0.000 0.888 825 G HN 1.172 nan 8.290 nan 0.000 0.566 826 A N -1.203 121.590 122.820 -0.045 0.000 2.371 826 A HA 0.518 4.838 4.320 0.000 0.000 0.257 826 A C 0.898 178.469 177.584 -0.021 0.000 1.089 826 A CA 0.705 52.709 52.037 -0.055 0.000 0.794 826 A CB 0.759 19.722 19.000 -0.061 0.000 1.029 826 A HN 2.339 nan 8.150 nan 0.000 0.488 827 C N 4.257 123.547 119.300 -0.017 0.000 2.192 827 C HA 0.425 4.885 4.460 0.000 0.000 0.337 827 C C 1.510 176.520 174.990 0.034 0.000 1.103 827 C CA -0.960 58.064 59.018 0.009 0.000 1.581 827 C CB -1.779 25.968 27.740 0.011 0.000 2.070 827 C HN 0.974 nan 8.230 nan 0.000 0.485 828 K N 3.225 123.648 120.400 0.038 0.000 2.015 828 K HA -0.163 4.157 4.320 0.000 0.000 0.216 828 K C 1.377 178.012 176.600 0.059 0.000 1.052 828 K CA 2.361 58.681 56.287 0.055 0.000 0.937 828 K CB -0.439 32.086 32.500 0.041 0.000 0.719 828 K HN 0.623 nan 8.250 nan 0.000 0.446 829 D N 0.327 120.753 120.400 0.044 0.000 2.088 829 D HA -0.135 4.505 4.640 0.000 0.000 0.191 829 D C 0.216 176.546 176.300 0.050 0.000 0.992 829 D CA 1.352 55.376 54.000 0.041 0.000 0.831 829 D CB -0.501 40.317 40.800 0.031 0.000 0.973 829 D HN 0.258 nan 8.370 nan 0.000 0.447 830 N N 0.738 119.467 118.700 0.048 0.000 2.707 830 N HA 0.212 4.952 4.740 0.000 0.000 0.235 830 N C -2.875 172.671 175.510 0.061 0.000 1.028 830 N CA -1.936 51.146 53.050 0.053 0.000 0.906 830 N CB 1.299 39.810 38.487 0.040 0.000 1.131 830 N HN -0.257 nan 8.380 nan 0.000 0.509 831 P HA 0.147 nan 4.420 nan 0.000 0.261 831 P C 0.765 178.101 177.300 0.060 0.000 1.183 831 P CA 0.755 63.921 63.100 0.110 0.000 0.761 831 P CB 0.675 32.550 31.700 0.292 0.000 0.785 832 G N 2.960 111.755 108.800 -0.007 0.000 2.234 832 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 832 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 832 G C 1.268 176.162 174.900 -0.011 0.000 0.997 832 G CA 0.454 45.543 45.100 -0.017 0.000 0.623 832 G HN 0.500 nan 8.290 nan 0.000 0.514 833 E N 1.481 121.684 120.200 0.004 0.000 2.070 833 E HA -0.117 4.233 4.350 0.000 0.000 0.197 833 E C 2.305 178.903 176.600 -0.004 0.000 1.004 833 E CA 2.159 58.563 56.400 0.007 0.000 0.805 833 E CB -0.343 29.369 29.700 0.020 0.000 0.744 833 E HN 0.551 nan 8.360 nan 0.000 0.451 834 N N 0.164 118.856 118.700 -0.014 0.000 2.084 834 N HA -0.127 4.613 4.740 0.000 0.000 0.190 834 N C 1.638 177.123 175.510 -0.041 0.000 1.030 834 N CA 1.611 54.648 53.050 -0.022 0.000 0.849 834 N CB -0.775 37.695 38.487 -0.028 0.000 1.012 834 N HN 0.290 nan 8.380 nan 0.000 0.423 835 A N 1.627 124.416 122.820 -0.051 0.000 1.883 835 A HA -0.146 4.174 4.320 0.000 0.000 0.217 835 A C 2.295 179.850 177.584 -0.048 0.000 1.186 835 A CA 1.403 53.404 52.037 -0.061 0.000 0.624 835 A CB -0.539 18.423 19.000 -0.063 0.000 0.822 835 A HN 0.226 nan 8.150 nan 0.000 0.444 836 R N -1.316 119.165 120.500 -0.032 0.000 2.073 836 R HA -0.188 4.152 4.340 0.000 0.000 0.234 836 R C 2.559 178.837 176.300 -0.037 0.000 1.134 836 R CA 1.728 57.813 56.100 -0.025 0.000 0.952 836 R CB -0.288 30.006 30.300 -0.010 0.000 0.850 836 R HN 0.650 nan 8.270 nan 0.000 0.433 837 Q N 0.986 120.765 119.800 -0.035 0.000 2.096 837 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 837 Q C 1.876 177.802 176.000 -0.123 0.000 0.982 837 Q CA 1.463 57.233 55.803 -0.054 0.000 0.850 837 Q CB -0.357 28.373 28.738 -0.012 0.000 0.901 837 Q HN 0.240 nan 8.270 nan 0.000 0.422 838 L N 0.094 121.254 121.223 -0.105 0.000 2.083 838 L HA 0.003 4.343 4.340 0.000 0.000 0.209 838 L C 2.054 178.860 176.870 -0.106 0.000 1.083 838 L CA 2.134 56.897 54.840 -0.128 0.000 0.752 838 L CB -1.138 40.859 42.059 -0.104 0.000 0.899 838 L HN 0.263 nan 8.230 nan 0.000 0.433 839 A N -0.522 122.256 122.820 -0.070 0.000 1.902 839 A HA -0.224 4.096 4.320 0.000 0.000 0.217 839 A C 2.471 180.024 177.584 -0.051 0.000 1.181 839 A CA 1.771 53.788 52.037 -0.034 0.000 0.623 839 A CB -0.541 18.447 19.000 -0.020 0.000 0.818 839 A HN 0.473 nan 8.150 nan 0.000 0.443 840 R N -0.727 119.726 120.500 -0.078 0.000 2.096 840 R HA -0.035 4.305 4.340 0.000 0.000 0.235 840 R C 1.959 178.177 176.300 -0.136 0.000 1.127 840 R CA 1.518 57.566 56.100 -0.087 0.000 0.968 840 R CB -0.416 29.837 30.300 -0.078 0.000 0.861 840 R HN 0.607 nan 8.270 nan 0.000 0.440 841 I N -0.068 120.365 120.570 -0.229 0.000 2.252 841 I HA -0.239 3.931 4.170 0.000 0.000 0.245 841 I C 2.158 178.186 176.117 -0.148 0.000 1.102 841 I CA 0.946 62.063 61.300 -0.305 0.000 1.385 841 I CB -0.165 37.553 38.000 -0.470 0.000 1.064 841 I HN -0.026 nan 8.210 nan 0.000 0.414 842 V N 0.048 119.910 119.914 -0.086 0.000 2.343 842 V HA -0.354 3.766 4.120 0.000 0.000 0.247 842 V C 2.583 178.661 176.094 -0.026 0.000 1.051 842 V CA 1.980 64.268 62.300 -0.020 0.000 1.036 842 V CB -0.541 31.319 31.823 0.061 0.000 0.654 842 V HN 0.641 nan 8.190 nan 0.000 0.451 843 C N 0.688 119.971 119.300 -0.029 0.000 2.446 843 C HA -0.035 4.425 4.460 0.000 0.000 0.277 843 C C 2.964 177.938 174.990 -0.028 0.000 1.275 843 C CA 0.853 59.858 59.018 -0.021 0.000 1.727 843 C CB -1.515 26.215 27.740 -0.017 0.000 2.010 843 C HN 0.646 nan 8.230 nan 0.000 0.486 844 G N -0.165 108.609 108.800 -0.043 0.000 2.459 844 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 844 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 844 G C 1.747 176.634 174.900 -0.022 0.000 1.183 844 G CA 1.700 46.782 45.100 -0.031 0.000 0.776 844 G HN 0.532 nan 8.290 nan 0.000 0.552 845 T N 0.889 115.424 114.554 -0.032 0.000 2.803 845 T HA -0.113 4.237 4.350 0.000 0.000 0.269 845 T C 2.472 177.157 174.700 -0.026 0.000 1.052 845 T CA 1.166 63.254 62.100 -0.022 0.000 1.136 845 T CB -0.249 68.602 68.868 -0.029 0.000 0.864 845 T HN 0.061 nan 8.240 nan 0.000 0.467 846 V N 1.454 121.349 119.914 -0.033 0.000 2.343 846 V HA -0.172 3.949 4.120 0.000 0.000 0.247 846 V C 2.416 178.506 176.094 -0.007 0.000 1.051 846 V CA 1.751 64.029 62.300 -0.037 0.000 1.036 846 V CB -0.581 31.223 31.823 -0.032 0.000 0.654 846 V HN 0.486 nan 8.190 nan 0.000 0.451 847 M N -0.090 119.507 119.600 -0.006 0.000 2.117 847 M HA -0.167 4.313 4.480 0.000 0.000 0.262 847 M C 2.205 178.510 176.300 0.008 0.000 1.065 847 M CA 2.175 57.473 55.300 -0.004 0.000 1.114 847 M CB -0.308 32.278 32.600 -0.023 0.000 1.361 847 M HN 0.343 nan 8.290 nan 0.000 0.408 848 A N 0.224 123.050 122.820 0.009 0.000 1.873 848 A HA -0.141 4.179 4.320 0.000 0.000 0.218 848 A C 2.290 179.903 177.584 0.048 0.000 1.193 848 A CA 2.109 54.159 52.037 0.022 0.000 0.629 848 A CB -1.850 17.162 19.000 0.020 0.000 0.826 848 A HN 0.642 nan 8.150 nan 0.000 0.447 849 G N -0.900 107.934 108.800 0.056 0.000 2.422 849 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 849 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 849 G C 1.414 176.476 174.900 0.271 0.000 1.146 849 G CA 1.004 46.194 45.100 0.150 0.000 0.769 849 G HN 0.495 nan 8.290 nan 0.000 0.547 850 E N 0.052 120.348 120.200 0.161 0.000 2.051 850 E HA -0.084 4.266 4.350 0.000 0.000 0.192 850 E C 2.551 179.184 176.600 0.055 0.000 0.991 850 E CA 0.440 56.916 56.400 0.126 0.000 0.799 850 E CB -0.468 29.277 29.700 0.074 0.000 0.748 850 E HN 0.289 nan 8.360 nan 0.000 0.449 851 L N 1.188 122.433 121.223 0.037 0.000 1.971 851 L HA -0.206 4.134 4.340 0.000 0.000 0.215 851 L C 2.577 179.455 176.870 0.013 0.000 1.072 851 L CA 1.953 56.801 54.840 0.013 0.000 0.758 851 L CB -1.346 40.718 42.059 0.008 0.000 0.889 851 L HN 0.053 nan 8.230 nan 0.000 0.433 852 S N -1.253 114.467 115.700 0.033 0.000 2.359 852 S HA -0.186 4.284 4.470 0.000 0.000 0.224 852 S C 1.982 176.579 174.600 -0.005 0.000 1.035 852 S CA 1.626 59.843 58.200 0.028 0.000 1.018 852 S CB -0.489 62.743 63.200 0.053 0.000 0.876 852 S HN 0.366 nan 8.310 nan 0.000 0.448 853 L N 1.530 122.729 121.223 -0.039 0.000 2.056 853 L HA 0.056 4.396 4.340 0.000 0.000 0.207 853 L C 2.239 179.035 176.870 -0.124 0.000 1.078 853 L CA 1.883 56.627 54.840 -0.161 0.000 0.749 853 L CB -0.841 40.910 42.059 -0.515 0.000 0.901 853 L HN 0.276 nan 8.230 nan 0.000 0.433 854 M N -0.156 119.391 119.600 -0.089 0.000 2.082 854 M HA -0.201 4.279 4.480 0.000 0.000 0.258 854 M C 2.429 178.692 176.300 -0.062 0.000 1.069 854 M CA 1.951 57.212 55.300 -0.066 0.000 1.102 854 M CB -1.826 30.753 32.600 -0.036 0.000 1.336 854 M HN 0.468 nan 8.290 nan 0.000 0.404 855 A N 0.303 123.093 122.820 -0.049 0.000 1.851 855 A HA -0.107 4.213 4.320 0.000 0.000 0.216 855 A C 2.456 179.984 177.584 -0.092 0.000 1.195 855 A CA 2.826 54.830 52.037 -0.055 0.000 0.622 855 A CB -1.281 17.703 19.000 -0.026 0.000 0.831 855 A HN 0.502 nan 8.150 nan 0.000 0.444 856 A N -0.572 122.211 122.820 -0.061 0.000 1.927 856 A HA -0.166 4.154 4.320 0.000 0.000 0.220 856 A C 2.221 179.736 177.584 -0.114 0.000 1.185 856 A CA 1.838 53.842 52.037 -0.055 0.000 0.639 856 A CB -0.708 18.305 19.000 0.022 0.000 0.820 856 A HN 0.512 nan 8.150 nan 0.000 0.451 857 L N -1.195 119.972 121.223 -0.093 0.000 2.093 857 L HA -0.159 4.181 4.340 0.000 0.000 0.208 857 L C 3.110 179.919 176.870 -0.102 0.000 1.085 857 L CA 0.946 55.734 54.840 -0.086 0.000 0.755 857 L CB -0.502 41.511 42.059 -0.077 0.000 0.904 857 L HN 0.453 nan 8.230 nan 0.000 0.435 858 A N 0.043 122.798 122.820 -0.110 0.000 1.877 858 A HA -0.161 4.159 4.320 0.000 0.000 0.216 858 A C 2.420 179.911 177.584 -0.154 0.000 1.186 858 A CA 1.711 53.685 52.037 -0.104 0.000 0.620 858 A CB -0.756 18.193 19.000 -0.085 0.000 0.822 858 A HN 0.383 nan 8.150 nan 0.000 0.443 859 A N -1.633 121.027 122.820 -0.267 0.000 2.168 859 A HA 0.378 4.698 4.320 0.000 0.000 0.215 859 A C 1.687 178.995 177.584 -0.459 0.000 1.152 859 A CA 1.317 53.088 52.037 -0.443 0.000 0.716 859 A CB -1.071 17.459 19.000 -0.782 0.000 0.794 859 A HN 2.081 nan 8.150 nan 0.000 0.465 860 G N -1.292 107.341 108.800 -0.279 0.000 2.370 860 G HA2 -0.230 3.730 3.960 0.000 0.000 0.268 860 G HA3 -0.230 3.730 3.960 0.000 0.000 0.268 860 G C 0.062 175.031 174.900 0.114 0.000 1.122 860 G CA 0.488 45.542 45.100 -0.076 0.000 0.963 860 G HN 0.811 nan 8.290 nan 0.000 0.500 861 H N -1.494 117.564 119.070 -0.020 0.000 3.170 861 H HA 0.230 4.786 4.556 -0.000 0.000 0.264 861 H C 2.420 177.734 175.328 -0.022 0.000 1.113 861 H CA -0.133 55.904 56.048 -0.019 0.000 1.194 861 H CB 0.565 30.317 29.762 -0.017 0.000 1.553 861 H HN 0.285 nan 8.280 nan 0.000 0.538 862 L N 1.295 122.569 121.223 0.084 0.000 1.963 862 L HA -0.145 4.195 4.340 0.000 0.000 0.220 862 L C 0.549 177.435 176.870 0.026 0.000 1.076 862 L CA 1.569 56.428 54.840 0.031 0.000 0.772 862 L CB -0.091 41.967 42.059 -0.002 0.000 0.892 862 L HN -0.028 nan 8.230 nan 0.000 0.435 863 V N 1.188 121.116 119.914 0.023 0.000 2.427 863 V HA 0.277 4.397 4.120 0.000 0.000 0.268 863 V C 0.378 176.480 176.094 0.012 0.000 1.046 863 V CA -0.202 62.106 62.300 0.012 0.000 0.970 863 V CB -0.158 31.670 31.823 0.008 0.000 1.001 863 V HN 0.535 nan 8.190 nan 0.000 0.476 864 K N 0.000 120.399 120.400 -0.002 0.000 2.780 864 K HA 0.000 4.320 4.320 0.000 0.000 0.191 864 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 864 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 864 K HN 0.000 nan 8.250 nan 0.000 0.543