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 1hw8_1_B DATA FIRST_RESID 443 DATA SEQUENCE RPNEECLQIX XXXXXXXKFL SDAEIIQLVN AKHIPAYKLE TLIETHERGV DATA SEQUENCE SIRRQLLSKK LSEPSSLQYL PYRDYNYSLV MGACCENVIG YMPIPVGVAG DATA SEQUENCE PLCLDEKEFQ VPMATTEGCL VASTNRGCRA IGLGGGASSR VLADGMTRGP DATA SEQUENCE VVRLPRACDS AEVKAWLETS EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN DATA SEQUENCE LYIRFQSRSG DAMGMNMISK GTEKALSKLH EYFPEMQILA VSGNYCTDKK DATA SEQUENCE PAAINWIEGR GKSVVCEAVI PAKVVREVLK TTTEAMIEVN INKNLVGSAM DATA SEQUENCE AGSIGGYNAH AANIVTAIYI ACGQDAAQNV GSSNCITLME ASGPTNEDLY DATA SEQUENCE ISCTMPSIEI GTVGGGTNLL PQQACLQMLG VQGACKDNPG ENARQLARIV DATA SEQUENCE CGTVMAGELS LMAALAAG 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 443 R HA 0.000 nan 4.340 nan 0.000 0.208 443 R C 0.000 176.299 176.300 -0.002 0.000 0.893 443 R CA 0.000 56.101 56.100 0.001 0.000 0.921 443 R CB 0.000 30.301 30.300 0.001 0.000 0.687 444 P HA 0.112 nan 4.420 nan 0.000 0.271 444 P C 0.054 177.344 177.300 -0.017 0.000 1.233 444 P CA -0.475 62.621 63.100 -0.006 0.000 0.789 444 P CB 0.577 32.272 31.700 -0.008 0.000 0.951 445 N N 0.855 119.545 118.700 -0.016 0.000 2.094 445 N HA -0.205 4.541 4.740 0.010 0.000 0.191 445 N C 1.527 176.980 175.510 -0.095 0.000 1.023 445 N CA 1.325 54.347 53.050 -0.048 0.000 0.857 445 N CB -0.289 38.185 38.487 -0.022 0.000 1.013 445 N HN 0.626 nan 8.380 nan 0.000 0.426 446 E N 1.227 121.385 120.200 -0.071 0.000 2.023 446 E HA -0.172 4.184 4.350 0.010 0.000 0.196 446 E C 1.438 178.000 176.600 -0.063 0.000 1.003 446 E CA 1.126 57.481 56.400 -0.074 0.000 0.809 446 E CB 0.033 29.706 29.700 -0.045 0.000 0.755 446 E HN 0.385 nan 8.360 nan 0.000 0.449 447 E N -0.398 119.776 120.200 -0.043 0.000 2.209 447 E HA -0.168 4.188 4.350 0.010 0.000 0.196 447 E C 1.461 178.038 176.600 -0.038 0.000 0.993 447 E CA 0.602 56.980 56.400 -0.036 0.000 0.819 447 E CB -0.141 29.545 29.700 -0.024 0.000 0.745 447 E HN 0.296 nan 8.360 nan 0.000 0.477 448 C N 1.345 120.619 119.300 -0.043 0.000 2.379 448 C HA 0.048 4.514 4.460 0.010 0.000 0.376 448 C C 1.240 176.198 174.990 -0.053 0.000 1.323 448 C CA -0.040 58.956 59.018 -0.038 0.000 1.575 448 C CB -1.734 25.985 27.740 -0.035 0.000 1.661 448 C HN 0.321 nan 8.230 nan 0.000 0.594 449 L N 0.636 121.824 121.223 -0.058 0.000 2.888 449 L HA 0.083 4.429 4.340 0.010 0.000 0.237 449 L C 1.540 178.379 176.870 -0.050 0.000 1.288 449 L CA 0.375 55.179 54.840 -0.061 0.000 1.110 449 L CB -0.394 41.626 42.059 -0.065 0.000 1.441 449 L HN 0.504 nan 8.230 nan 0.000 0.474 450 Q N -0.383 119.393 119.800 -0.040 0.000 2.360 450 Q HA 0.151 4.498 4.340 0.010 0.000 0.202 450 Q C 0.698 176.686 176.000 -0.020 0.000 0.915 450 Q CA 0.059 55.836 55.803 -0.043 0.000 0.943 450 Q CB 0.959 29.679 28.738 -0.030 0.000 1.064 450 Q HN 0.392 nan 8.270 nan 0.000 0.511 461 F N 2.016 121.960 119.950 -0.010 0.000 2.664 461 F HA 0.438 4.971 4.527 0.010 0.000 0.303 461 F C 0.303 176.097 175.800 -0.010 0.000 1.092 461 F CA -0.297 57.697 58.000 -0.010 0.000 1.305 461 F CB 0.685 39.678 39.000 -0.011 0.000 1.054 461 F HN -0.091 nan 8.300 nan 0.000 0.565 462 L N -0.484 120.801 121.223 0.103 0.000 2.341 462 L HA 0.456 4.803 4.340 0.010 0.000 0.267 462 L C 0.275 177.159 176.870 0.023 0.000 1.009 462 L CA -1.057 53.821 54.840 0.064 0.000 0.819 462 L CB 2.032 44.121 42.059 0.051 0.000 1.323 462 L HN -0.088 nan 8.230 nan 0.000 0.425 463 S N -1.147 114.564 115.700 0.018 0.000 2.632 463 S HA 0.168 4.645 4.470 0.010 0.000 0.271 463 S C 0.329 174.931 174.600 0.004 0.000 1.260 463 S CA -0.681 57.522 58.200 0.006 0.000 1.010 463 S CB 1.459 64.663 63.200 0.007 0.000 0.965 463 S HN 0.595 nan 8.310 nan 0.000 0.534 464 D N 1.657 122.056 120.400 -0.001 0.000 2.158 464 D HA -0.076 4.570 4.640 0.010 0.000 0.197 464 D C 2.152 178.450 176.300 -0.003 0.000 0.995 464 D CA 1.920 55.918 54.000 -0.003 0.000 0.846 464 D CB -0.783 40.014 40.800 -0.005 0.000 0.941 464 D HN 0.727 nan 8.370 nan 0.000 0.456 465 A N 0.635 123.454 122.820 -0.001 0.000 1.933 465 A HA -0.218 4.108 4.320 0.010 0.000 0.218 465 A C 2.055 179.641 177.584 0.004 0.000 1.175 465 A CA 1.546 53.583 52.037 0.000 0.000 0.628 465 A CB -0.462 18.538 19.000 0.001 0.000 0.814 465 A HN 0.231 nan 8.150 nan 0.000 0.444 466 E N -0.392 119.812 120.200 0.007 0.000 2.072 466 E HA -0.087 4.270 4.350 0.010 0.000 0.190 466 E C 1.859 178.465 176.600 0.009 0.000 0.982 466 E CA 1.071 57.476 56.400 0.009 0.000 0.803 466 E CB -0.242 29.465 29.700 0.013 0.000 0.755 466 E HN 0.690 nan 8.360 nan 0.000 0.453 467 I N 1.030 121.604 120.570 0.007 0.000 2.226 467 I HA -0.270 3.906 4.170 0.010 0.000 0.245 467 I C 2.305 178.425 176.117 0.004 0.000 1.100 467 I CA 1.051 62.353 61.300 0.005 0.000 1.374 467 I CB -0.180 37.819 38.000 -0.001 0.000 1.057 467 I HN 0.118 nan 8.210 nan 0.000 0.413 468 I N 0.249 120.819 120.570 0.000 0.000 2.361 468 I HA -0.315 3.861 4.170 0.010 0.000 0.251 468 I C 2.650 178.772 176.117 0.007 0.000 1.133 468 I CA 1.287 62.586 61.300 -0.002 0.000 1.413 468 I CB -0.285 37.711 38.000 -0.008 0.000 1.073 468 I HN 0.369 nan 8.210 nan 0.000 0.424 469 Q N 0.589 120.397 119.800 0.014 0.000 2.119 469 Q HA -0.206 4.140 4.340 0.010 0.000 0.201 469 Q C 2.233 178.264 176.000 0.052 0.000 0.972 469 Q CA 1.361 57.179 55.803 0.026 0.000 0.847 469 Q CB 0.151 28.903 28.738 0.023 0.000 0.903 469 Q HN 0.328 nan 8.270 nan 0.000 0.433 470 L N -0.360 120.897 121.223 0.056 0.000 2.046 470 L HA -0.159 4.187 4.340 0.010 0.000 0.208 470 L C 2.284 179.211 176.870 0.095 0.000 1.077 470 L CA 1.134 56.038 54.840 0.107 0.000 0.747 470 L CB -0.868 41.227 42.059 0.060 0.000 0.896 470 L HN 0.103 nan 8.230 nan 0.000 0.432 471 V N -0.347 119.588 119.914 0.036 0.000 2.358 471 V HA -0.277 3.850 4.120 0.010 0.000 0.246 471 V C 2.025 178.115 176.094 -0.006 0.000 1.047 471 V CA 1.965 64.268 62.300 0.005 0.000 1.035 471 V CB -0.819 30.998 31.823 -0.010 0.000 0.658 471 V HN 0.529 nan 8.190 nan 0.000 0.452 472 N N 0.505 119.206 118.700 0.002 0.000 2.309 472 N HA -0.061 4.686 4.740 0.010 0.000 0.182 472 N C 1.479 176.977 175.510 -0.020 0.000 1.018 472 N CA 1.004 54.049 53.050 -0.008 0.000 0.876 472 N CB -0.227 38.260 38.487 -0.001 0.000 0.972 472 N HN 0.487 nan 8.380 nan 0.000 0.434 473 A N 0.677 123.492 122.820 -0.008 0.000 2.302 473 A HA 0.087 4.413 4.320 0.010 0.000 0.219 473 A C 0.241 177.673 177.584 -0.253 0.000 1.243 473 A CA 0.089 52.093 52.037 -0.056 0.000 0.856 473 A CB 0.142 19.193 19.000 0.086 0.000 0.893 473 A HN 0.042 nan 8.150 nan 0.000 0.491 474 K N -0.598 119.697 120.400 -0.175 0.000 3.281 474 K HA -0.195 4.132 4.320 0.010 0.000 0.295 474 K C 0.230 176.675 176.600 -0.259 0.000 1.233 474 K CA 1.378 57.545 56.287 -0.200 0.000 0.866 474 K CB -2.522 29.860 32.500 -0.196 0.000 1.265 474 K HN 0.788 nan 8.250 nan 0.000 0.482 475 H N -0.584 118.473 119.070 -0.023 0.000 2.544 475 H HA 0.272 4.834 4.556 0.010 0.000 0.269 475 H C 0.858 176.162 175.328 -0.040 0.000 0.970 475 H CA 0.614 56.647 56.048 -0.026 0.000 1.219 475 H CB 0.593 30.342 29.762 -0.021 0.000 1.421 475 H HN 0.225 nan 8.280 nan 0.000 0.555 476 I N 1.297 121.888 120.570 0.035 0.000 2.656 476 I HA 0.258 4.435 4.170 0.010 0.000 0.292 476 I C -2.612 173.453 176.117 -0.087 0.000 1.144 476 I CA -2.113 59.169 61.300 -0.030 0.000 1.038 476 I CB 2.937 40.922 38.000 -0.024 0.000 1.244 476 I HN -0.241 nan 8.210 nan 0.000 0.420 477 P HA 0.255 nan 4.420 nan 0.000 0.286 477 P C 0.407 177.537 177.300 -0.284 0.000 1.269 477 P CA -0.314 62.629 63.100 -0.261 0.000 0.787 477 P CB 1.534 32.914 31.700 -0.534 0.000 0.920 478 A N 3.699 126.446 122.820 -0.122 0.000 1.948 478 A HA -0.247 4.079 4.320 0.010 0.000 0.220 478 A C 1.768 179.330 177.584 -0.037 0.000 1.177 478 A CA 1.862 53.866 52.037 -0.055 0.000 0.636 478 A CB -1.758 17.249 19.000 0.012 0.000 0.815 478 A HN 0.754 nan 8.150 nan 0.000 0.449 479 Y N -1.202 119.095 120.300 -0.005 0.000 2.352 479 Y HA 0.121 4.677 4.550 0.011 0.000 0.292 479 Y C 1.532 177.434 175.900 0.005 0.000 1.136 479 Y CA 1.226 59.324 58.100 -0.002 0.000 1.227 479 Y CB -0.321 38.139 38.460 -0.001 0.000 0.991 479 Y HN 0.122 nan 8.280 nan 0.000 0.545 480 K N 0.995 121.148 120.400 -0.411 0.000 2.504 480 K HA 0.168 4.494 4.320 0.010 0.000 0.199 480 K C 1.275 177.813 176.600 -0.105 0.000 1.028 480 K CA -0.052 56.096 56.287 -0.232 0.000 1.164 480 K CB -0.086 32.205 32.500 -0.349 0.000 0.877 480 K HN 0.446 nan 8.250 nan 0.000 0.508 481 L N 0.409 121.592 121.223 -0.067 0.000 2.083 481 L HA -0.194 4.152 4.340 0.010 0.000 0.209 481 L C 1.818 178.686 176.870 -0.004 0.000 1.083 481 L CA 1.237 56.056 54.840 -0.035 0.000 0.752 481 L CB -0.056 41.986 42.059 -0.027 0.000 0.899 481 L HN 0.186 nan 8.230 nan 0.000 0.433 482 E N -0.470 119.747 120.200 0.027 0.000 2.150 482 E HA -0.168 4.188 4.350 0.010 0.000 0.193 482 E C 2.112 178.744 176.600 0.052 0.000 0.985 482 E CA 1.615 58.056 56.400 0.069 0.000 0.814 482 E CB -0.125 29.651 29.700 0.126 0.000 0.752 482 E HN 0.517 nan 8.360 nan 0.000 0.466 483 T N -1.814 112.759 114.554 0.032 0.000 2.995 483 T HA -0.056 4.300 4.350 0.010 0.000 0.269 483 T C 1.487 176.190 174.700 0.005 0.000 1.091 483 T CA 0.521 62.635 62.100 0.023 0.000 1.128 483 T CB 0.011 68.889 68.868 0.018 0.000 0.891 483 T HN -0.025 nan 8.240 nan 0.000 0.492 484 L N 0.238 121.458 121.223 -0.005 0.000 2.253 484 L HA 0.504 4.850 4.340 0.010 0.000 0.205 484 L C 0.974 177.840 176.870 -0.006 0.000 1.078 484 L CA 0.228 55.063 54.840 -0.007 0.000 0.805 484 L CB -0.392 41.658 42.059 -0.014 0.000 0.963 484 L HN 0.330 nan 8.230 nan 0.000 0.459 485 I N 0.357 120.920 120.570 -0.011 0.000 2.396 485 I HA 0.036 4.212 4.170 0.010 0.000 0.289 485 I C 0.761 176.853 176.117 -0.043 0.000 1.056 485 I CA -0.154 61.135 61.300 -0.018 0.000 1.365 485 I CB 0.790 38.782 38.000 -0.014 0.000 1.407 485 I HN -0.010 nan 8.210 nan 0.000 0.509 486 E N 3.572 123.745 120.200 -0.045 0.000 2.322 486 E HA 0.021 4.377 4.350 0.010 0.000 0.195 486 E C -0.158 176.377 176.600 -0.108 0.000 1.198 486 E CA 0.169 56.526 56.400 -0.071 0.000 1.132 486 E CB -0.089 29.587 29.700 -0.040 0.000 1.213 486 E HN 0.568 nan 8.360 nan 0.000 0.450 487 T N -2.777 111.702 114.554 -0.124 0.000 3.705 487 T HA 0.144 4.500 4.350 0.010 0.000 0.342 487 T C 0.367 175.027 174.700 -0.067 0.000 1.043 487 T CA -0.603 61.427 62.100 -0.117 0.000 1.071 487 T CB 0.133 68.981 68.868 -0.032 0.000 1.124 487 T HN 0.192 nan 8.240 nan 0.000 0.467 488 H N 2.112 121.223 119.070 0.068 0.000 2.289 488 H HA -0.083 4.479 4.556 0.011 0.000 0.294 488 H C 2.026 177.366 175.328 0.020 0.000 1.095 488 H CA 2.304 58.388 56.048 0.061 0.000 1.256 488 H CB 0.306 30.158 29.762 0.150 0.000 1.359 488 H HN 0.725 nan 8.280 nan 0.000 0.487 489 E N 0.779 121.134 120.200 0.258 0.000 2.204 489 E HA -0.207 4.149 4.350 0.010 0.000 0.195 489 E C 2.332 179.034 176.600 0.170 0.000 0.990 489 E CA 0.530 57.080 56.400 0.251 0.000 0.821 489 E CB 0.068 29.976 29.700 0.347 0.000 0.750 489 E HN 0.339 nan 8.360 nan 0.000 0.477 490 R N -0.477 120.087 120.500 0.107 0.000 2.090 490 R HA -0.061 4.285 4.340 0.010 0.000 0.228 490 R C 2.301 178.613 176.300 0.021 0.000 1.110 490 R CA 1.245 57.385 56.100 0.066 0.000 0.973 490 R CB -0.321 29.999 30.300 0.033 0.000 0.869 490 R HN 0.189 nan 8.270 nan 0.000 0.440 491 G N 0.029 108.834 108.800 0.009 0.000 2.408 491 G HA2 -0.185 3.781 3.960 0.010 0.000 0.217 491 G HA3 -0.185 3.781 3.960 0.010 0.000 0.217 491 G C 1.356 176.218 174.900 -0.064 0.000 1.150 491 G CA 0.779 45.868 45.100 -0.018 0.000 0.776 491 G HN 0.201 nan 8.290 nan 0.000 0.542 492 V N 0.823 120.674 119.914 -0.105 0.000 2.343 492 V HA -0.182 3.944 4.120 0.010 0.000 0.247 492 V C 3.024 178.985 176.094 -0.222 0.000 1.051 492 V CA 2.194 64.380 62.300 -0.189 0.000 1.036 492 V CB -0.382 31.272 31.823 -0.283 0.000 0.654 492 V HN 0.490 nan 8.190 nan 0.000 0.451 493 S N -0.301 115.308 115.700 -0.152 0.000 2.356 493 S HA -0.160 4.316 4.470 0.010 0.000 0.223 493 S C 1.935 176.439 174.600 -0.160 0.000 1.032 493 S CA 1.804 59.875 58.200 -0.215 0.000 1.005 493 S CB -0.341 62.877 63.200 0.030 0.000 0.867 493 S HN 0.511 nan 8.310 nan 0.000 0.449 494 I N 0.913 121.431 120.570 -0.087 0.000 2.252 494 I HA -0.141 4.035 4.170 0.010 0.000 0.245 494 I C 2.811 178.879 176.117 -0.082 0.000 1.102 494 I CA 1.425 62.685 61.300 -0.068 0.000 1.385 494 I CB -0.365 37.611 38.000 -0.039 0.000 1.064 494 I HN 0.303 nan 8.210 nan 0.000 0.414 495 R N 1.162 121.608 120.500 -0.091 0.000 2.105 495 R HA -0.173 4.173 4.340 0.010 0.000 0.239 495 R C 2.435 178.672 176.300 -0.104 0.000 1.135 495 R CA 1.470 57.521 56.100 -0.082 0.000 0.967 495 R CB -0.102 30.154 30.300 -0.074 0.000 0.861 495 R HN 0.249 nan 8.270 nan 0.000 0.442 496 R N -0.098 120.303 120.500 -0.164 0.000 2.081 496 R HA -0.154 4.193 4.340 0.010 0.000 0.235 496 R C 2.469 178.691 176.300 -0.131 0.000 1.131 496 R CA 2.031 58.020 56.100 -0.184 0.000 0.960 496 R CB -0.215 29.892 30.300 -0.322 0.000 0.856 496 R HN 0.436 nan 8.270 nan 0.000 0.436 497 Q N 0.450 120.179 119.800 -0.117 0.000 2.046 497 Q HA -0.125 4.221 4.340 0.010 0.000 0.200 497 Q C 2.268 178.234 176.000 -0.057 0.000 0.975 497 Q CA 1.218 56.975 55.803 -0.078 0.000 0.836 497 Q CB -0.146 28.554 28.738 -0.063 0.000 0.896 497 Q HN 0.315 nan 8.270 nan 0.000 0.428 498 L N 0.254 121.445 121.223 -0.053 0.000 2.012 498 L HA -0.227 4.119 4.340 0.010 0.000 0.210 498 L C 2.372 179.221 176.870 -0.035 0.000 1.073 498 L CA 0.699 55.517 54.840 -0.037 0.000 0.748 498 L CB -0.426 41.614 42.059 -0.032 0.000 0.891 498 L HN 0.261 nan 8.230 nan 0.000 0.431 499 L N -0.825 120.371 121.223 -0.044 0.000 2.046 499 L HA -0.184 4.163 4.340 0.010 0.000 0.208 499 L C 2.594 179.441 176.870 -0.038 0.000 1.077 499 L CA 1.755 56.572 54.840 -0.039 0.000 0.747 499 L CB -0.573 41.456 42.059 -0.049 0.000 0.896 499 L HN 0.117 nan 8.230 nan 0.000 0.432 500 S N 0.441 116.113 115.700 -0.048 0.000 2.365 500 S HA -0.280 4.196 4.470 0.010 0.000 0.225 500 S C 1.725 176.306 174.600 -0.031 0.000 1.039 500 S CA 1.956 60.130 58.200 -0.043 0.000 1.033 500 S CB -0.525 62.645 63.200 -0.051 0.000 0.887 500 S HN 0.700 nan 8.310 nan 0.000 0.447 501 K N 1.288 121.671 120.400 -0.028 0.000 2.442 501 K HA -0.013 4.313 4.320 0.010 0.000 0.198 501 K C 1.357 177.947 176.600 -0.017 0.000 1.044 501 K CA 1.160 57.434 56.287 -0.021 0.000 0.948 501 K CB -0.130 32.359 32.500 -0.019 0.000 0.762 501 K HN 0.213 nan 8.250 nan 0.000 0.472 502 K N 0.700 121.089 120.400 -0.018 0.000 2.367 502 K HA 0.215 4.541 4.320 0.010 0.000 0.194 502 K C 0.055 176.647 176.600 -0.013 0.000 1.027 502 K CA -0.100 56.179 56.287 -0.014 0.000 1.075 502 K CB 0.251 32.744 32.500 -0.013 0.000 0.845 502 K HN 0.104 nan 8.250 nan 0.000 0.529 503 L N 1.213 122.427 121.223 -0.015 0.000 2.334 503 L HA 0.121 4.467 4.340 0.010 0.000 0.277 503 L C 1.621 178.485 176.870 -0.010 0.000 1.075 503 L CA -0.421 54.411 54.840 -0.013 0.000 0.804 503 L CB 1.543 43.593 42.059 -0.016 0.000 1.174 503 L HN 0.082 nan 8.230 nan 0.000 0.438 504 S N 0.124 115.820 115.700 -0.007 0.000 2.442 504 S HA -0.103 4.374 4.470 0.010 0.000 0.236 504 S C 0.741 175.338 174.600 -0.005 0.000 1.007 504 S CA 0.832 59.029 58.200 -0.005 0.000 0.965 504 S CB -0.031 63.167 63.200 -0.003 0.000 0.773 504 S HN 0.665 nan 8.310 nan 0.000 0.504 505 E N 1.390 121.587 120.200 -0.006 0.000 2.593 505 E HA 0.365 4.721 4.350 0.010 0.000 0.232 505 E C -2.432 174.162 176.600 -0.011 0.000 1.026 505 E CA -2.450 53.947 56.400 -0.005 0.000 0.772 505 E CB 1.614 31.314 29.700 0.001 0.000 1.310 505 E HN 0.088 nan 8.360 nan 0.000 0.413 506 P HA -0.149 nan 4.420 nan 0.000 0.218 506 P C 0.982 178.262 177.300 -0.033 0.000 1.146 506 P CA 1.182 64.268 63.100 -0.024 0.000 0.813 506 P CB 0.321 32.008 31.700 -0.021 0.000 0.778 507 S N -1.921 113.761 115.700 -0.031 0.000 2.634 507 S HA 0.047 4.523 4.470 0.010 0.000 0.221 507 S C 1.643 176.214 174.600 -0.048 0.000 0.952 507 S CA 0.277 58.448 58.200 -0.048 0.000 0.930 507 S CB -1.126 62.047 63.200 -0.045 0.000 0.780 507 S HN 0.162 nan 8.310 nan 0.000 0.498 508 S N 1.777 117.462 115.700 -0.026 0.000 2.469 508 S HA 0.073 4.549 4.470 0.010 0.000 0.238 508 S C 1.468 176.057 174.600 -0.018 0.000 0.998 508 S CA 0.482 58.677 58.200 -0.008 0.000 0.957 508 S CB -0.768 62.432 63.200 0.000 0.000 0.764 508 S HN 0.608 nan 8.310 nan 0.000 0.514 509 L N 0.616 121.810 121.223 -0.050 0.000 2.558 509 L HA 0.128 4.474 4.340 0.010 0.000 0.225 509 L C 2.798 179.615 176.870 -0.089 0.000 1.128 509 L CA 0.346 55.150 54.840 -0.060 0.000 0.868 509 L CB -0.530 41.479 42.059 -0.082 0.000 1.006 509 L HN 0.415 nan 8.230 nan 0.000 0.454 510 Q N 0.758 120.464 119.800 -0.157 0.000 2.118 510 Q HA -0.262 4.084 4.340 0.010 0.000 0.211 510 Q C 1.380 177.149 176.000 -0.385 0.000 0.998 510 Q CA 2.243 57.855 55.803 -0.318 0.000 0.872 510 Q CB -0.154 28.278 28.738 -0.511 0.000 0.925 510 Q HN 0.565 nan 8.270 nan 0.000 0.414 511 Y N -0.508 119.791 120.300 -0.001 0.000 2.461 511 Y HA 0.138 4.694 4.550 0.010 0.000 0.277 511 Y C -0.037 175.845 175.900 -0.029 0.000 1.182 511 Y CA -0.737 57.357 58.100 -0.009 0.000 1.276 511 Y CB 0.547 39.001 38.460 -0.009 0.000 1.087 511 Y HN 0.128 nan 8.280 nan 0.000 0.519 512 L N 3.409 124.658 121.223 0.044 0.000 2.261 512 L HA 0.443 4.789 4.340 0.010 0.000 0.289 512 L C -2.600 174.239 176.870 -0.051 0.000 1.059 512 L CA -2.452 52.378 54.840 -0.017 0.000 0.816 512 L CB 0.268 42.309 42.059 -0.030 0.000 1.191 512 L HN -0.182 nan 8.230 nan 0.000 0.431 513 P HA 0.169 nan 4.420 nan 0.000 0.272 513 P C -0.998 176.068 177.300 -0.389 0.000 1.223 513 P CA 0.265 63.165 63.100 -0.334 0.000 0.784 513 P CB 0.396 31.720 31.700 -0.626 0.000 0.923 514 Y N -1.603 118.540 120.300 -0.262 0.000 2.551 514 Y HA 0.366 4.922 4.550 0.010 0.000 0.297 514 Y C 0.358 176.479 175.900 0.369 0.000 0.968 514 Y CA -0.547 57.602 58.100 0.081 0.000 1.039 514 Y CB -0.045 38.471 38.460 0.095 0.000 1.418 514 Y HN -0.010 nan 8.280 nan 0.000 0.589 515 R N 2.717 122.966 120.500 -0.419 0.000 2.582 515 R HA 0.137 4.484 4.340 0.010 0.000 0.271 515 R C -0.522 175.827 176.300 0.082 0.000 1.078 515 R CA 0.410 56.352 56.100 -0.263 0.000 1.127 515 R CB 0.023 30.073 30.300 -0.417 0.000 1.038 515 R HN 0.272 nan 8.270 nan 0.000 0.500 516 D N 0.405 120.847 120.400 0.070 0.000 2.699 516 D HA -0.251 4.395 4.640 0.010 0.000 0.239 516 D C -1.158 175.170 176.300 0.046 0.000 1.136 516 D CA 1.287 55.320 54.000 0.055 0.000 0.668 516 D CB -1.051 39.767 40.800 0.030 0.000 1.060 516 D HN 0.412 nan 8.370 nan 0.000 0.429 517 Y N 0.604 120.820 120.300 -0.141 0.000 2.425 517 Y HA 0.381 4.937 4.550 0.010 0.000 0.344 517 Y C -0.043 175.593 175.900 -0.440 0.000 0.969 517 Y CA -1.425 56.439 58.100 -0.393 0.000 1.052 517 Y CB 1.187 39.284 38.460 -0.605 0.000 1.215 517 Y HN -0.190 nan 8.280 nan 0.000 0.451 518 N N 4.705 122.766 118.700 -1.065 0.000 2.549 518 N HA -0.004 4.742 4.740 0.010 0.000 0.267 518 N C -0.303 174.858 175.510 -0.582 0.000 1.182 518 N CA 0.561 53.221 53.050 -0.650 0.000 1.019 518 N CB -0.368 37.814 38.487 -0.508 0.000 1.380 518 N HN 0.736 nan 8.380 nan 0.000 0.505 519 Y N 0.265 120.527 120.300 -0.064 0.000 2.583 519 Y HA -0.105 4.452 4.550 0.011 0.000 0.293 519 Y C 2.365 178.142 175.900 -0.205 0.000 1.157 519 Y CA 0.454 58.557 58.100 0.005 0.000 1.315 519 Y CB 0.145 38.664 38.460 0.100 0.000 1.021 519 Y HN 0.534 nan 8.280 nan 0.000 0.536 520 S N -0.045 115.653 115.700 -0.003 0.000 2.399 520 S HA -0.175 4.301 4.470 0.010 0.000 0.231 520 S C 1.694 176.263 174.600 -0.051 0.000 1.022 520 S CA 1.081 59.267 58.200 -0.024 0.000 0.983 520 S CB -0.716 62.560 63.200 0.127 0.000 0.803 520 S HN 0.526 nan 8.310 nan 0.000 0.480 521 L N 0.678 121.867 121.223 -0.055 0.000 2.341 521 L HA 0.111 4.457 4.340 0.010 0.000 0.214 521 L C 2.402 179.267 176.870 -0.008 0.000 1.115 521 L CA 0.259 55.076 54.840 -0.039 0.000 0.820 521 L CB -0.297 41.721 42.059 -0.068 0.000 0.944 521 L HN 0.238 nan 8.230 nan 0.000 0.452 522 V N -1.139 118.789 119.914 0.023 0.000 2.331 522 V HA -0.071 4.056 4.120 0.010 0.000 0.242 522 V C 1.251 177.371 176.094 0.043 0.000 1.034 522 V CA 0.514 62.868 62.300 0.091 0.000 1.027 522 V CB -0.169 31.808 31.823 0.258 0.000 0.667 522 V HN 0.224 nan 8.190 nan 0.000 0.457 523 M N 1.053 120.634 119.600 -0.031 0.000 2.290 523 M HA 0.305 4.792 4.480 0.010 0.000 0.356 523 M C 1.185 177.471 176.300 -0.022 0.000 1.448 523 M CA 1.032 56.285 55.300 -0.079 0.000 0.993 523 M CB -0.613 31.792 32.600 -0.325 0.000 1.934 523 M HN 0.456 nan 8.290 nan 0.000 0.461 524 G N 2.747 111.557 108.800 0.016 0.000 2.198 524 G HA2 -0.065 3.901 3.960 0.010 0.000 0.260 524 G HA3 -0.065 3.901 3.960 0.010 0.000 0.260 524 G C 0.427 175.341 174.900 0.024 0.000 1.025 524 G CA 0.517 45.635 45.100 0.030 0.000 0.769 524 G HN 1.263 nan 8.290 nan 0.000 0.507 525 A N -2.964 119.870 122.820 0.022 0.000 1.519 525 A HA 0.419 4.745 4.320 0.010 0.000 0.210 525 A C 1.690 179.289 177.584 0.024 0.000 1.889 525 A CA 1.543 53.592 52.037 0.020 0.000 1.478 525 A CB -0.278 18.731 19.000 0.015 0.000 1.432 525 A HN 0.915 nan 8.150 nan 0.000 0.340 526 C N -0.706 118.615 119.300 0.035 0.000 3.097 526 C HA 0.610 5.076 4.460 0.010 0.000 0.335 526 C C 0.648 175.667 174.990 0.049 0.000 1.283 526 C CA 0.088 59.131 59.018 0.042 0.000 1.778 526 C CB -0.549 27.223 27.740 0.054 0.000 2.365 526 C HN 0.719 nan 8.230 nan 0.000 0.627 527 C N 0.719 120.052 119.300 0.055 0.000 3.307 527 C HA 0.607 5.073 4.460 0.010 0.000 0.333 527 C C -1.964 173.055 174.990 0.048 0.000 1.291 527 C CA -0.280 58.771 59.018 0.054 0.000 1.273 527 C CB 1.057 28.843 27.740 0.076 0.000 1.580 527 C HN 0.505 nan 8.230 nan 0.000 0.481 528 E N 1.532 121.754 120.200 0.037 0.000 2.320 528 E HA 0.547 4.904 4.350 0.010 0.000 0.264 528 E C -0.231 176.389 176.600 0.032 0.000 0.923 528 E CA -0.406 56.016 56.400 0.036 0.000 0.796 528 E CB 0.719 30.434 29.700 0.025 0.000 1.262 528 E HN 0.618 nan 8.360 nan 0.000 0.428 529 N N -0.381 118.344 118.700 0.041 0.000 2.727 529 N HA -0.144 4.602 4.740 0.010 0.000 0.249 529 N C -1.202 174.310 175.510 0.004 0.000 1.048 529 N CA 0.355 53.424 53.050 0.032 0.000 0.714 529 N CB -1.090 37.416 38.487 0.033 0.000 0.959 529 N HN 0.220 nan 8.380 nan 0.000 0.544 530 V N 1.311 121.218 119.914 -0.012 0.000 2.529 530 V HA 0.033 4.159 4.120 0.010 0.000 0.292 530 V C 1.875 177.922 176.094 -0.079 0.000 1.028 530 V CA 0.605 62.889 62.300 -0.027 0.000 1.074 530 V CB 0.585 32.391 31.823 -0.029 0.000 0.958 530 V HN 0.382 nan 8.190 nan 0.000 0.481 531 I N 1.425 121.968 120.570 -0.045 0.000 4.240 531 I HA 0.759 4.935 4.170 0.010 0.000 0.331 531 I C 0.706 176.798 176.117 -0.041 0.000 1.381 531 I CA 0.323 61.572 61.300 -0.086 0.000 1.136 531 I CB 0.495 38.446 38.000 -0.081 0.000 1.137 531 I HN 0.737 nan 8.210 nan 0.000 0.411 532 G N 1.525 110.376 108.800 0.084 0.000 2.334 532 G HA2 0.207 4.173 3.960 0.010 0.000 0.249 532 G HA3 0.207 4.173 3.960 0.010 0.000 0.249 532 G C -1.908 173.097 174.900 0.175 0.000 1.327 532 G CA -0.231 44.976 45.100 0.178 0.000 0.979 532 G HN 0.415 nan 8.290 nan 0.000 0.471 533 Y N -2.409 117.900 120.300 0.015 0.000 2.562 533 Y HA 0.859 5.416 4.550 0.011 0.000 0.345 533 Y C -0.568 175.296 175.900 -0.060 0.000 1.045 533 Y CA -1.875 56.151 58.100 -0.122 0.000 1.028 533 Y CB 1.975 40.182 38.460 -0.421 0.000 1.297 533 Y HN 0.752 nan 8.280 nan 0.000 0.463 534 M N 4.478 124.160 119.600 0.136 0.000 2.066 534 M HA 0.588 5.074 4.480 0.010 0.000 0.340 534 M C -2.962 173.426 176.300 0.147 0.000 1.053 534 M CA -2.749 52.604 55.300 0.088 0.000 0.983 534 M CB 0.787 33.417 32.600 0.051 0.000 1.520 534 M HN 0.491 nan 8.290 nan 0.000 0.428 535 P HA 0.313 nan 4.420 nan 0.000 0.282 535 P C -1.226 176.121 177.300 0.079 0.000 1.262 535 P CA -0.198 62.991 63.100 0.148 0.000 0.773 535 P CB 0.329 32.124 31.700 0.159 0.000 0.879 536 I N 5.029 125.635 120.570 0.061 0.000 2.362 536 I HA 0.304 4.481 4.170 0.010 0.000 0.289 536 I C -2.123 174.016 176.117 0.036 0.000 0.994 536 I CA -3.147 58.178 61.300 0.042 0.000 1.158 536 I CB 0.851 38.873 38.000 0.037 0.000 1.315 536 I HN 0.168 nan 8.210 nan 0.000 0.451 537 P HA 0.128 nan 4.420 nan 0.000 0.265 537 P C -0.550 176.763 177.300 0.023 0.000 1.193 537 P CA -0.041 63.074 63.100 0.025 0.000 0.765 537 P CB 0.657 32.369 31.700 0.020 0.000 0.823 538 V N 3.105 123.032 119.914 0.021 0.000 2.409 538 V HA 0.672 4.798 4.120 0.010 0.000 0.291 538 V C 0.717 176.822 176.094 0.018 0.000 1.020 538 V CA -0.235 62.077 62.300 0.020 0.000 0.848 538 V CB 1.554 33.388 31.823 0.019 0.000 0.990 538 V HN 0.784 nan 8.190 nan 0.000 0.430 539 G N 2.486 111.296 108.800 0.017 0.000 2.568 539 G HA2 0.689 4.655 3.960 0.010 0.000 0.313 539 G HA3 0.689 4.655 3.960 0.010 0.000 0.313 539 G C -1.432 173.479 174.900 0.018 0.000 1.227 539 G CA -0.720 44.390 45.100 0.017 0.000 0.979 539 G HN 0.665 nan 8.290 nan 0.000 0.486 540 V N -0.378 119.548 119.914 0.019 0.000 2.656 540 V HA 0.824 4.950 4.120 0.010 0.000 0.307 540 V C -0.364 175.745 176.094 0.024 0.000 1.051 540 V CA -0.450 61.864 62.300 0.023 0.000 0.893 540 V CB 1.466 33.304 31.823 0.025 0.000 0.999 540 V HN 1.362 nan 8.190 nan 0.000 0.426 541 A N 4.432 127.269 122.820 0.028 0.000 2.343 541 A HA 1.052 5.378 4.320 0.010 0.000 0.316 541 A C 0.117 177.725 177.584 0.040 0.000 1.104 541 A CA 0.180 52.235 52.037 0.029 0.000 0.768 541 A CB 1.429 20.443 19.000 0.024 0.000 1.213 541 A HN 2.224 nan 8.150 nan 0.000 0.456 542 G N 1.445 110.268 108.800 0.038 0.000 2.341 542 G HA2 0.476 4.442 3.960 0.010 0.000 0.293 542 G HA3 0.476 4.442 3.960 0.010 0.000 0.293 542 G C -3.416 171.504 174.900 0.033 0.000 1.298 542 G CA -0.402 44.726 45.100 0.047 0.000 0.868 542 G HN 0.717 nan 8.290 nan 0.000 0.540 543 P HA 0.452 nan 4.420 nan 0.000 0.275 543 P C -0.731 176.605 177.300 0.059 0.000 1.227 543 P CA -0.326 62.798 63.100 0.041 0.000 0.781 543 P CB 1.788 33.495 31.700 0.011 0.000 0.906 544 L N 4.542 125.829 121.223 0.106 0.000 2.259 544 L HA 0.272 4.619 4.340 0.010 0.000 0.288 544 L C -0.561 176.398 176.870 0.148 0.000 1.051 544 L CA -0.431 54.485 54.840 0.126 0.000 0.824 544 L CB -0.179 41.977 42.059 0.160 0.000 1.206 544 L HN 0.354 nan 8.230 nan 0.000 0.429 545 C N 6.294 125.646 119.300 0.088 0.000 2.383 545 C HA 0.485 4.951 4.460 0.010 0.000 0.350 545 C C 0.042 175.092 174.990 0.101 0.000 1.173 545 C CA -0.622 58.436 59.018 0.066 0.000 1.645 545 C CB -1.184 26.576 27.740 0.032 0.000 2.221 545 C HN 0.680 nan 8.230 nan 0.000 0.528 546 L N 4.333 125.655 121.223 0.165 0.000 2.406 546 L HA 0.451 4.797 4.340 0.010 0.000 0.272 546 L C -0.118 176.861 176.870 0.180 0.000 0.980 546 L CA 0.538 55.492 54.840 0.190 0.000 0.831 546 L CB 0.857 43.078 42.059 0.271 0.000 1.253 546 L HN 0.663 nan 8.230 nan 0.000 0.406 547 D N 4.334 124.800 120.400 0.110 0.000 2.686 547 D HA -0.246 4.400 4.640 0.010 0.000 0.235 547 D C 0.289 176.626 176.300 0.062 0.000 1.160 547 D CA 1.296 55.348 54.000 0.086 0.000 0.645 547 D CB -0.407 40.454 40.800 0.102 0.000 1.039 547 D HN 0.967 nan 8.370 nan 0.000 0.423 548 E N -2.357 117.865 120.200 0.037 0.000 3.286 548 E HA -0.272 4.084 4.350 0.010 0.000 0.292 548 E C 0.106 176.683 176.600 -0.040 0.000 0.928 548 E CA 1.236 57.637 56.400 0.003 0.000 0.982 548 E CB -0.573 29.130 29.700 0.005 0.000 1.500 548 E HN 0.518 nan 8.360 nan 0.000 0.441 549 K N 0.218 120.579 120.400 -0.065 0.000 2.350 549 K HA 0.533 4.860 4.320 0.010 0.000 0.241 549 K C -0.446 175.957 176.600 -0.328 0.000 0.994 549 K CA -0.694 55.442 56.287 -0.252 0.000 0.839 549 K CB 1.695 33.958 32.500 -0.395 0.000 1.244 549 K HN -0.050 nan 8.250 nan 0.000 0.443 550 E N 1.324 121.231 120.200 -0.489 0.000 2.199 550 E HA 0.336 4.693 4.350 0.010 0.000 0.265 550 E C -1.361 174.942 176.600 -0.495 0.000 0.882 550 E CA -0.494 55.712 56.400 -0.324 0.000 0.759 550 E CB 1.210 30.811 29.700 -0.165 0.000 1.148 550 E HN 0.263 nan 8.360 nan 0.000 0.412 551 F N 1.336 121.288 119.950 0.003 0.000 2.508 551 F HA 0.289 4.818 4.527 0.003 0.000 0.325 551 F C 0.341 176.143 175.800 0.003 0.000 1.090 551 F CA -1.004 56.998 58.000 0.002 0.000 0.945 551 F CB 1.696 40.697 39.000 0.003 0.000 1.156 551 F HN 0.106 nan 8.300 nan 0.000 0.463 552 Q N 2.981 122.896 119.800 0.191 0.000 2.400 552 Q HA 0.369 4.715 4.340 0.010 0.000 0.255 552 Q C -0.903 175.161 176.000 0.108 0.000 1.008 552 Q CA -0.518 55.349 55.803 0.108 0.000 0.841 552 Q CB 2.007 30.784 28.738 0.065 0.000 1.220 552 Q HN 0.397 nan 8.270 nan 0.000 0.474 553 V N 5.456 125.420 119.914 0.085 0.000 2.385 553 V HA 0.280 4.406 4.120 0.010 0.000 0.269 553 V C -1.895 174.220 176.094 0.035 0.000 1.043 553 V CA -1.578 60.753 62.300 0.053 0.000 0.906 553 V CB 0.952 32.795 31.823 0.034 0.000 0.995 553 V HN 0.522 nan 8.190 nan 0.000 0.467 554 P HA 0.394 nan 4.420 nan 0.000 0.280 554 P C -0.997 176.316 177.300 0.021 0.000 1.244 554 P CA -0.356 62.758 63.100 0.024 0.000 0.784 554 P CB 1.092 32.806 31.700 0.023 0.000 0.913 555 M N 2.305 121.917 119.600 0.019 0.000 2.165 555 M HA 0.468 4.955 4.480 0.010 0.000 0.283 555 M C -0.483 175.828 176.300 0.018 0.000 0.978 555 M CA -0.697 54.613 55.300 0.016 0.000 0.948 555 M CB 2.612 35.217 32.600 0.008 0.000 1.599 555 M HN 0.275 nan 8.290 nan 0.000 0.450 556 A N 2.557 125.390 122.820 0.022 0.000 2.260 556 A HA 0.775 5.101 4.320 0.010 0.000 0.312 556 A C -0.222 177.374 177.584 0.019 0.000 1.321 556 A CA -0.270 51.781 52.037 0.023 0.000 0.928 556 A CB 0.673 19.690 19.000 0.029 0.000 1.158 556 A HN 0.765 nan 8.150 nan 0.000 0.542 557 T N 0.171 114.735 114.554 0.017 0.000 2.802 557 T HA 0.530 4.887 4.350 0.010 0.000 0.311 557 T C 0.522 175.230 174.700 0.014 0.000 1.405 557 T CA 0.374 62.481 62.100 0.013 0.000 1.016 557 T CB 1.381 70.255 68.868 0.009 0.000 1.352 557 T HN 0.967 nan 8.240 nan 0.000 0.498 558 T N -0.834 113.728 114.554 0.012 0.000 3.132 558 T HA 0.378 4.734 4.350 0.010 0.000 0.274 558 T C 0.254 174.960 174.700 0.009 0.000 1.011 558 T CA -0.288 61.819 62.100 0.010 0.000 0.899 558 T CB -0.017 68.857 68.868 0.009 0.000 1.089 558 T HN 0.555 nan 8.240 nan 0.000 0.543 559 E N 1.550 121.757 120.200 0.011 0.000 2.089 559 E HA 0.509 4.865 4.350 0.010 0.000 0.284 559 E C 0.573 177.182 176.600 0.015 0.000 1.023 559 E CA -0.763 55.645 56.400 0.013 0.000 0.819 559 E CB 0.440 30.152 29.700 0.019 0.000 1.076 559 E HN 0.480 nan 8.360 nan 0.000 0.396 560 G N 2.586 111.393 108.800 0.011 0.000 2.414 560 G HA2 0.063 4.030 3.960 0.010 0.000 0.236 560 G HA3 0.063 4.030 3.960 0.010 0.000 0.236 560 G C 0.589 175.497 174.900 0.015 0.000 1.293 560 G CA 0.050 45.156 45.100 0.011 0.000 0.869 560 G HN 0.957 nan 8.290 nan 0.000 0.556 561 C N 0.777 120.087 119.300 0.016 0.000 5.716 561 C HA -0.213 4.254 4.460 0.010 0.000 0.276 561 C C 2.371 177.381 174.990 0.034 0.000 1.974 561 C CA 0.651 59.681 59.018 0.019 0.000 1.737 561 C CB -2.004 25.743 27.740 0.013 0.000 2.710 561 C HN 0.856 nan 8.230 nan 0.000 0.494 562 L N 1.762 123.010 121.223 0.042 0.000 1.970 562 L HA -0.097 4.249 4.340 0.010 0.000 0.212 562 L C 2.329 179.226 176.870 0.045 0.000 1.071 562 L CA 2.793 57.670 54.840 0.061 0.000 0.751 562 L CB -0.690 41.397 42.059 0.046 0.000 0.889 562 L HN 0.356 nan 8.230 nan 0.000 0.432 563 V N 0.120 120.051 119.914 0.028 0.000 2.343 563 V HA -0.283 3.843 4.120 0.010 0.000 0.247 563 V C 2.805 178.914 176.094 0.025 0.000 1.051 563 V CA 1.643 63.956 62.300 0.022 0.000 1.036 563 V CB -1.449 30.385 31.823 0.018 0.000 0.654 563 V HN 0.638 nan 8.190 nan 0.000 0.451 564 A N -0.737 122.098 122.820 0.024 0.000 1.902 564 A HA -0.251 4.075 4.320 0.010 0.000 0.217 564 A C 2.562 180.162 177.584 0.026 0.000 1.181 564 A CA 2.342 54.392 52.037 0.021 0.000 0.623 564 A CB -0.831 18.179 19.000 0.017 0.000 0.818 564 A HN 0.470 nan 8.150 nan 0.000 0.443 565 S N -1.070 114.651 115.700 0.035 0.000 2.356 565 S HA -0.136 4.340 4.470 0.010 0.000 0.223 565 S C 2.076 176.707 174.600 0.051 0.000 1.032 565 S CA 2.135 60.362 58.200 0.044 0.000 1.005 565 S CB -0.573 62.664 63.200 0.063 0.000 0.867 565 S HN 0.641 nan 8.310 nan 0.000 0.449 566 T N 1.798 116.383 114.554 0.052 0.000 2.788 566 T HA -0.073 4.283 4.350 0.010 0.000 0.268 566 T C 1.730 176.448 174.700 0.029 0.000 1.044 566 T CA 1.504 63.627 62.100 0.037 0.000 1.139 566 T CB -0.629 68.249 68.868 0.016 0.000 0.867 566 T HN 0.460 nan 8.240 nan 0.000 0.454 567 N N 0.955 119.671 118.700 0.027 0.000 2.166 567 N HA -0.069 4.677 4.740 0.010 0.000 0.186 567 N C 1.908 177.432 175.510 0.023 0.000 1.019 567 N CA 1.068 54.133 53.050 0.024 0.000 0.856 567 N CB -0.144 38.356 38.487 0.022 0.000 0.993 567 N HN 0.303 nan 8.380 nan 0.000 0.426 568 R N -0.607 119.907 120.500 0.023 0.000 2.092 568 R HA -0.024 4.322 4.340 0.010 0.000 0.231 568 R C 2.074 178.386 176.300 0.021 0.000 1.119 568 R CA 1.478 57.590 56.100 0.020 0.000 0.970 568 R CB -0.585 29.726 30.300 0.018 0.000 0.864 568 R HN 0.308 nan 8.270 nan 0.000 0.440 569 G N 0.076 108.891 108.800 0.026 0.000 2.402 569 G HA2 -0.259 3.708 3.960 0.010 0.000 0.216 569 G HA3 -0.259 3.708 3.960 0.010 0.000 0.216 569 G C 1.519 176.432 174.900 0.022 0.000 1.162 569 G CA 0.885 46.000 45.100 0.024 0.000 0.777 569 G HN 0.414 nan 8.290 nan 0.000 0.539 570 C N -0.013 119.302 119.300 0.025 0.000 2.429 570 C HA 0.022 4.488 4.460 0.010 0.000 0.277 570 C C 2.853 177.858 174.990 0.025 0.000 1.262 570 C CA 1.007 60.042 59.018 0.028 0.000 1.733 570 C CB -0.688 27.072 27.740 0.034 0.000 2.010 570 C HN 0.507 nan 8.230 nan 0.000 0.483 571 R N 1.811 122.324 120.500 0.021 0.000 2.091 571 R HA -0.077 4.269 4.340 0.010 0.000 0.238 571 R C 2.124 178.434 176.300 0.016 0.000 1.136 571 R CA 2.199 58.310 56.100 0.018 0.000 0.959 571 R CB -0.834 29.475 30.300 0.015 0.000 0.856 571 R HN 0.445 nan 8.270 nan 0.000 0.437 572 A N 0.275 123.105 122.820 0.016 0.000 1.902 572 A HA -0.096 4.230 4.320 0.010 0.000 0.217 572 A C 2.328 179.921 177.584 0.015 0.000 1.181 572 A CA 1.667 53.713 52.037 0.014 0.000 0.623 572 A CB -0.578 18.429 19.000 0.012 0.000 0.818 572 A HN 0.386 nan 8.150 nan 0.000 0.443 573 I N -0.448 120.132 120.570 0.016 0.000 2.252 573 I HA -0.180 3.996 4.170 0.010 0.000 0.245 573 I C 2.709 178.838 176.117 0.021 0.000 1.102 573 I CA 1.055 62.365 61.300 0.018 0.000 1.385 573 I CB -0.595 37.416 38.000 0.020 0.000 1.064 573 I HN 0.400 nan 8.210 nan 0.000 0.414 574 G N 1.100 109.912 108.800 0.022 0.000 2.446 574 G HA2 -0.203 3.763 3.960 0.010 0.000 0.217 574 G HA3 -0.203 3.763 3.960 0.010 0.000 0.217 574 G C 1.652 176.562 174.900 0.016 0.000 1.168 574 G CA 0.507 45.619 45.100 0.019 0.000 0.771 574 G HN 0.291 nan 8.290 nan 0.000 0.551 575 L N 0.898 122.130 121.223 0.015 0.000 2.362 575 L HA 0.089 4.435 4.340 0.010 0.000 0.219 575 L C 2.654 179.534 176.870 0.016 0.000 1.134 575 L CA 0.522 55.370 54.840 0.013 0.000 0.807 575 L CB -0.112 41.955 42.059 0.012 0.000 0.927 575 L HN 0.326 nan 8.230 nan 0.000 0.447 576 G N -1.351 107.460 108.800 0.019 0.000 3.141 576 G HA2 0.314 4.280 3.960 0.010 0.000 0.218 576 G HA3 0.314 4.280 3.960 0.010 0.000 0.218 576 G C 1.194 176.109 174.900 0.025 0.000 1.170 576 G CA 0.437 45.551 45.100 0.023 0.000 0.769 576 G HN 0.438 nan 8.290 nan 0.000 0.546 577 G N -1.458 107.355 108.800 0.022 0.000 2.175 577 G HA2 0.295 4.261 3.960 0.010 0.000 0.244 577 G HA3 0.295 4.261 3.960 0.010 0.000 0.244 577 G C 0.913 175.828 174.900 0.025 0.000 0.982 577 G CA 0.486 45.599 45.100 0.022 0.000 0.641 577 G HN 2.119 nan 8.290 nan 0.000 0.527 578 G N -1.255 107.562 108.800 0.027 0.000 2.712 578 G HA2 0.488 4.454 3.960 0.010 0.000 0.683 578 G HA3 0.488 4.454 3.960 0.010 0.000 0.683 578 G C 0.050 174.973 174.900 0.037 0.000 1.320 578 G CA 0.779 45.898 45.100 0.033 0.000 0.847 578 G HN 2.233 nan 8.290 nan 0.000 0.553 579 A N -0.235 122.611 122.820 0.043 0.000 2.330 579 A HA 0.967 5.294 4.320 0.010 0.000 0.329 579 A C 0.337 177.950 177.584 0.049 0.000 1.135 579 A CA 0.463 52.524 52.037 0.039 0.000 0.817 579 A CB 1.716 20.734 19.000 0.030 0.000 1.269 579 A HN 1.888 nan 8.150 nan 0.000 0.469 580 S N 0.062 115.789 115.700 0.044 0.000 2.513 580 S HA 0.797 5.273 4.470 0.010 0.000 0.299 580 S C -0.286 174.336 174.600 0.037 0.000 1.087 580 S CA -0.291 57.937 58.200 0.047 0.000 1.012 580 S CB 1.592 64.822 63.200 0.051 0.000 1.044 580 S HN 1.361 nan 8.310 nan 0.000 0.485 581 S N 2.235 117.956 115.700 0.035 0.000 2.618 581 S HA 0.837 5.313 4.470 0.010 0.000 0.277 581 S C -1.568 173.044 174.600 0.019 0.000 1.138 581 S CA -1.114 57.099 58.200 0.021 0.000 0.844 581 S CB 1.595 64.802 63.200 0.011 0.000 1.127 581 S HN 0.510 nan 8.310 nan 0.000 0.474 582 R N 0.572 121.078 120.500 0.010 0.000 2.584 582 R HA 0.515 4.861 4.340 0.010 0.000 0.276 582 R C -1.676 174.623 176.300 -0.002 0.000 1.046 582 R CA -0.680 55.425 56.100 0.007 0.000 0.906 582 R CB 1.832 32.136 30.300 0.008 0.000 1.215 582 R HN 0.623 nan 8.270 nan 0.000 0.449 583 V N 4.874 124.787 119.914 -0.003 0.000 2.406 583 V HA 0.214 4.340 4.120 0.010 0.000 0.272 583 V C 1.538 177.625 176.094 -0.011 0.000 1.043 583 V CA -0.135 62.160 62.300 -0.008 0.000 0.915 583 V CB 1.148 32.968 31.823 -0.006 0.000 0.988 583 V HN 0.622 nan 8.190 nan 0.000 0.466 584 L N 3.953 125.164 121.223 -0.019 0.000 2.354 584 L HA 0.518 4.864 4.340 0.010 0.000 0.212 584 L C 0.883 177.737 176.870 -0.026 0.000 1.091 584 L CA 0.798 55.622 54.840 -0.026 0.000 0.828 584 L CB 0.025 42.060 42.059 -0.040 0.000 0.973 584 L HN 0.753 nan 8.230 nan 0.000 0.461 585 A N -0.847 121.958 122.820 -0.024 0.000 2.608 585 A HA 0.596 4.923 4.320 0.010 0.000 0.292 585 A C -1.951 175.627 177.584 -0.010 0.000 1.066 585 A CA -0.442 51.584 52.037 -0.020 0.000 0.676 585 A CB 1.699 20.679 19.000 -0.034 0.000 1.277 585 A HN -0.056 nan 8.150 nan 0.000 0.413 586 D N -0.311 120.089 120.400 -0.000 0.000 2.764 586 D HA 0.558 5.205 4.640 0.010 0.000 0.227 586 D C -0.574 175.740 176.300 0.022 0.000 1.347 586 D CA 0.911 54.917 54.000 0.010 0.000 0.953 586 D CB 1.524 42.332 40.800 0.013 0.000 1.476 586 D HN 1.540 nan 8.370 nan 0.000 0.585 587 G N 2.496 111.312 108.800 0.026 0.000 1.984 587 G HA2 0.372 4.338 3.960 0.010 0.000 0.313 587 G HA3 0.372 4.338 3.960 0.010 0.000 0.313 587 G C -0.824 174.107 174.900 0.052 0.000 1.632 587 G CA -0.879 44.248 45.100 0.045 0.000 0.963 587 G HN 0.360 nan 8.290 nan 0.000 0.595 588 M N 2.452 122.095 119.600 0.073 0.000 2.226 588 M HA 0.738 5.224 4.480 0.010 0.000 0.324 588 M C 0.776 177.143 176.300 0.111 0.000 1.112 588 M CA -0.075 55.273 55.300 0.081 0.000 1.176 588 M CB 0.845 33.495 32.600 0.084 0.000 1.430 588 M HN 0.862 nan 8.290 nan 0.000 0.462 589 T N 1.561 116.181 114.554 0.109 0.000 2.901 589 T HA 0.860 5.217 4.350 0.010 0.000 0.293 589 T C -1.083 173.716 174.700 0.166 0.000 1.084 589 T CA -1.061 61.125 62.100 0.144 0.000 1.008 589 T CB 1.653 70.578 68.868 0.096 0.000 1.170 589 T HN 0.829 nan 8.240 nan 0.000 0.509 590 R N -0.375 120.265 120.500 0.234 0.000 2.548 590 R HA 0.637 4.984 4.340 0.010 0.000 0.280 590 R C -0.637 175.864 176.300 0.336 0.000 1.061 590 R CA -0.290 55.951 56.100 0.235 0.000 0.915 590 R CB 1.725 32.148 30.300 0.205 0.000 1.210 590 R HN 1.145 nan 8.270 nan 0.000 0.442 591 G N 5.359 114.344 108.800 0.309 0.000 4.106 591 G HA2 0.340 4.306 3.960 0.010 0.000 0.344 591 G HA3 0.340 4.306 3.960 0.010 0.000 0.344 591 G C -2.565 172.566 174.900 0.385 0.000 1.477 591 G CA -1.225 44.124 45.100 0.416 0.000 1.068 591 G HN 0.462 nan 8.290 nan 0.000 0.488 592 P HA 0.270 nan 4.420 nan 0.000 0.272 592 P C -0.381 176.986 177.300 0.111 0.000 1.240 592 P CA -0.303 62.926 63.100 0.215 0.000 0.791 592 P CB 2.407 34.233 31.700 0.210 0.000 0.978 593 V N 2.106 122.002 119.914 -0.030 0.000 2.588 593 V HA 0.502 4.628 4.120 0.010 0.000 0.304 593 V C -0.285 175.684 176.094 -0.208 0.000 1.042 593 V CA -0.740 61.361 62.300 -0.332 0.000 0.877 593 V CB 1.618 33.108 31.823 -0.556 0.000 0.996 593 V HN 0.489 nan 8.190 nan 0.000 0.425 594 V N 4.813 124.585 119.914 -0.236 0.000 3.046 594 V HA 0.804 4.930 4.120 0.010 0.000 0.316 594 V C -0.678 175.321 176.094 -0.159 0.000 1.104 594 V CA -0.996 61.226 62.300 -0.129 0.000 1.006 594 V CB 2.316 34.106 31.823 -0.054 0.000 1.058 594 V HN 0.932 nan 8.190 nan 0.000 0.440 595 R N 1.874 122.319 120.500 -0.091 0.000 2.673 595 R HA 0.702 5.048 4.340 0.010 0.000 0.281 595 R C -1.697 174.575 176.300 -0.047 0.000 0.991 595 R CA -0.827 55.226 56.100 -0.078 0.000 0.896 595 R CB 2.140 32.407 30.300 -0.056 0.000 1.201 595 R HN 0.566 nan 8.270 nan 0.000 0.457 596 L N 2.193 123.386 121.223 -0.051 0.000 2.304 596 L HA 0.451 4.797 4.340 0.010 0.000 0.268 596 L C -1.579 175.280 176.870 -0.018 0.000 1.010 596 L CA -2.476 52.343 54.840 -0.034 0.000 0.813 596 L CB 1.416 43.439 42.059 -0.060 0.000 1.315 596 L HN 0.327 nan 8.230 nan 0.000 0.445 597 P HA -0.046 nan 4.420 nan 0.000 0.216 597 P C -0.105 177.193 177.300 -0.003 0.000 1.150 597 P CA 1.357 64.457 63.100 0.000 0.000 0.837 597 P CB 0.339 32.043 31.700 0.007 0.000 0.786 598 R N -2.708 117.788 120.500 -0.006 0.000 2.808 598 R HA 0.539 4.885 4.340 0.010 0.000 0.272 598 R C 0.791 177.082 176.300 -0.014 0.000 0.995 598 R CA -0.490 55.606 56.100 -0.006 0.000 0.917 598 R CB 0.712 31.012 30.300 0.000 0.000 1.217 598 R HN -0.168 nan 8.270 nan 0.000 0.471 599 A N 0.376 123.190 122.820 -0.010 0.000 1.972 599 A HA -0.123 4.203 4.320 0.010 0.000 0.219 599 A C 1.834 179.408 177.584 -0.015 0.000 1.169 599 A CA 1.543 53.572 52.037 -0.014 0.000 0.635 599 A CB -0.649 18.347 19.000 -0.006 0.000 0.810 599 A HN 0.736 nan 8.150 nan 0.000 0.446 600 C N -0.216 119.080 119.300 -0.007 0.000 2.425 600 C HA -0.095 4.371 4.460 0.010 0.000 0.277 600 C C 2.283 177.270 174.990 -0.005 0.000 1.280 600 C CA 1.031 60.048 59.018 -0.001 0.000 1.744 600 C CB -1.045 26.699 27.740 0.007 0.000 1.989 600 C HN 0.600 nan 8.230 nan 0.000 0.491 601 D N 1.064 121.458 120.400 -0.011 0.000 2.123 601 D HA -0.080 4.566 4.640 0.010 0.000 0.200 601 D C 2.335 178.584 176.300 -0.084 0.000 0.976 601 D CA 1.839 55.826 54.000 -0.022 0.000 0.831 601 D CB -0.591 40.203 40.800 -0.011 0.000 0.974 601 D HN 0.611 nan 8.370 nan 0.000 0.469 602 S N 1.161 116.811 115.700 -0.083 0.000 2.382 602 S HA -0.085 4.391 4.470 0.010 0.000 0.228 602 S C 2.218 176.757 174.600 -0.101 0.000 1.027 602 S CA 1.167 59.297 58.200 -0.116 0.000 0.991 602 S CB -0.339 62.807 63.200 -0.089 0.000 0.823 602 S HN 0.237 nan 8.310 nan 0.000 0.469 603 A N 1.817 124.601 122.820 -0.058 0.000 1.902 603 A HA -0.123 4.204 4.320 0.010 0.000 0.217 603 A C 2.209 179.776 177.584 -0.028 0.000 1.181 603 A CA 1.656 53.671 52.037 -0.037 0.000 0.623 603 A CB -0.862 18.129 19.000 -0.015 0.000 0.818 603 A HN 0.703 nan 8.150 nan 0.000 0.443 604 E N -0.259 119.926 120.200 -0.025 0.000 2.051 604 E HA -0.132 4.224 4.350 0.010 0.000 0.192 604 E C 1.873 178.458 176.600 -0.024 0.000 0.991 604 E CA 1.428 57.843 56.400 0.025 0.000 0.799 604 E CB -0.134 29.611 29.700 0.075 0.000 0.748 604 E HN 0.304 nan 8.360 nan 0.000 0.449 605 V N 1.595 121.342 119.914 -0.279 0.000 2.332 605 V HA -0.277 3.849 4.120 0.010 0.000 0.248 605 V C 2.513 178.542 176.094 -0.109 0.000 1.055 605 V CA 2.173 64.162 62.300 -0.518 0.000 1.038 605 V CB -0.557 30.824 31.823 -0.738 0.000 0.651 605 V HN 0.295 nan 8.190 nan 0.000 0.450 606 K N 0.237 120.589 120.400 -0.081 0.000 2.026 606 K HA -0.186 4.141 4.320 0.010 0.000 0.208 606 K C 2.214 178.828 176.600 0.023 0.000 1.048 606 K CA 1.605 57.873 56.287 -0.032 0.000 0.929 606 K CB -0.336 32.131 32.500 -0.055 0.000 0.713 606 K HN 0.420 nan 8.250 nan 0.000 0.439 607 A N 0.522 123.370 122.820 0.046 0.000 1.902 607 A HA -0.202 4.125 4.320 0.010 0.000 0.217 607 A C 1.936 179.598 177.584 0.130 0.000 1.181 607 A CA 1.489 53.566 52.037 0.067 0.000 0.623 607 A CB -1.128 17.917 19.000 0.075 0.000 0.818 607 A HN 0.721 nan 8.150 nan 0.000 0.443 608 W N 0.592 121.903 121.300 0.018 0.000 2.335 608 W HA -0.168 4.499 4.660 0.011 0.000 0.311 608 W C 1.731 178.272 176.519 0.036 0.000 1.213 608 W CA 1.970 59.357 57.345 0.070 0.000 1.274 608 W CB -0.265 29.326 29.460 0.219 0.000 1.148 608 W HN 0.257 nan 8.180 nan 0.000 0.498 609 L N 0.283 121.679 121.223 0.288 0.000 2.265 609 L HA -0.171 4.176 4.340 0.010 0.000 0.215 609 L C 1.958 178.822 176.870 -0.009 0.000 1.117 609 L CA 1.401 56.325 54.840 0.140 0.000 0.782 609 L CB -0.637 41.514 42.059 0.154 0.000 0.914 609 L HN 0.041 nan 8.230 nan 0.000 0.441 610 E N -0.766 119.410 120.200 -0.039 0.000 2.478 610 E HA -0.032 4.324 4.350 0.010 0.000 0.194 610 E C 0.784 177.315 176.600 -0.115 0.000 1.045 610 E CA 0.258 56.604 56.400 -0.090 0.000 0.868 610 E CB 0.168 29.822 29.700 -0.077 0.000 0.885 610 E HN 0.453 nan 8.360 nan 0.000 0.505 611 T N -1.119 113.345 114.554 -0.150 0.000 2.913 611 T HA 0.067 4.423 4.350 0.010 0.000 0.297 611 T C 1.502 176.107 174.700 -0.157 0.000 1.029 611 T CA -0.105 61.895 62.100 -0.167 0.000 1.104 611 T CB 1.729 70.460 68.868 -0.228 0.000 0.964 611 T HN 0.018 nan 8.240 nan 0.000 0.532 612 S N 1.586 117.223 115.700 -0.104 0.000 2.383 612 S HA -0.220 4.257 4.470 0.010 0.000 0.229 612 S C 1.778 176.343 174.600 -0.059 0.000 1.030 612 S CA 1.142 59.319 58.200 -0.038 0.000 1.002 612 S CB -0.620 62.562 63.200 -0.030 0.000 0.829 612 S HN 0.906 nan 8.310 nan 0.000 0.467 613 E N 1.858 121.965 120.200 -0.155 0.000 2.107 613 E HA -0.023 4.334 4.350 0.010 0.000 0.191 613 E C 2.205 178.555 176.600 -0.418 0.000 0.982 613 E CA 1.252 57.525 56.400 -0.211 0.000 0.809 613 E CB -1.238 28.356 29.700 -0.176 0.000 0.756 613 E HN 0.604 nan 8.360 nan 0.000 0.459 614 G N 0.699 109.071 108.800 -0.713 0.000 2.403 614 G HA2 -0.238 3.729 3.960 0.010 0.000 0.216 614 G HA3 -0.238 3.729 3.960 0.010 0.000 0.216 614 G C 1.351 175.842 174.900 -0.681 0.000 1.154 614 G CA 0.598 44.837 45.100 -1.435 0.000 0.784 614 G HN 0.308 nan 8.290 nan 0.000 0.538 615 F N 2.494 122.184 119.950 -0.433 0.000 2.186 615 F HA 0.153 4.686 4.527 0.009 0.000 0.299 615 F C 2.692 178.417 175.800 -0.126 0.000 1.090 615 F CA 1.041 58.916 58.000 -0.209 0.000 1.307 615 F CB -0.264 38.639 39.000 -0.162 0.000 1.019 615 F HN 0.216 nan 8.300 nan 0.000 0.489 616 A N 0.026 122.707 122.820 -0.232 0.000 1.908 616 A HA -0.138 4.188 4.320 0.010 0.000 0.218 616 A C 2.332 179.793 177.584 -0.205 0.000 1.181 616 A CA 2.085 53.980 52.037 -0.237 0.000 0.627 616 A CB -1.411 17.530 19.000 -0.097 0.000 0.818 616 A HN 0.270 nan 8.150 nan 0.000 0.445 617 V N 0.695 120.514 119.914 -0.158 0.000 2.255 617 V HA -0.266 3.861 4.120 0.010 0.000 0.247 617 V C 2.464 178.570 176.094 0.020 0.000 1.051 617 V CA 1.920 64.204 62.300 -0.026 0.000 1.018 617 V CB -0.702 31.130 31.823 0.016 0.000 0.641 617 V HN 0.526 nan 8.190 nan 0.000 0.445 618 I N 0.215 120.786 120.570 0.002 0.000 2.208 618 I HA -0.255 3.922 4.170 0.010 0.000 0.245 618 I C 2.428 178.551 176.117 0.010 0.000 1.097 618 I CA 1.875 63.235 61.300 0.100 0.000 1.363 618 I CB -1.302 36.799 38.000 0.168 0.000 1.051 618 I HN 0.401 nan 8.210 nan 0.000 0.413 619 K N 1.042 121.262 120.400 -0.299 0.000 2.063 619 K HA -0.239 4.087 4.320 0.010 0.000 0.208 619 K C 2.133 178.706 176.600 -0.044 0.000 1.048 619 K CA 1.721 57.823 56.287 -0.307 0.000 0.928 619 K CB -0.076 32.017 32.500 -0.679 0.000 0.713 619 K HN 0.283 nan 8.250 nan 0.000 0.442 620 E N -0.330 119.844 120.200 -0.044 0.000 2.058 620 E HA -0.215 4.141 4.350 0.010 0.000 0.194 620 E C 1.807 178.447 176.600 0.067 0.000 0.997 620 E CA 1.200 57.611 56.400 0.019 0.000 0.801 620 E CB -0.141 29.571 29.700 0.019 0.000 0.746 620 E HN 0.461 nan 8.360 nan 0.000 0.450 621 A N 0.423 123.302 122.820 0.098 0.000 1.898 621 A HA -0.167 4.159 4.320 0.010 0.000 0.216 621 A C 2.001 179.651 177.584 0.111 0.000 1.181 621 A CA 1.208 53.309 52.037 0.106 0.000 0.620 621 A CB -0.853 18.231 19.000 0.139 0.000 0.819 621 A HN 0.486 nan 8.150 nan 0.000 0.442 622 F N 1.199 121.157 119.950 0.014 0.000 2.075 622 F HA -0.206 4.327 4.527 0.010 0.000 0.297 622 F C 1.687 177.487 175.800 -0.000 0.000 1.113 622 F CA 2.178 60.178 58.000 -0.000 0.000 1.218 622 F CB -0.108 38.918 39.000 0.043 0.000 0.984 622 F HN 0.229 nan 8.300 nan 0.000 0.472 623 D N -0.201 120.391 120.400 0.320 0.000 2.263 623 D HA -0.148 4.498 4.640 0.010 0.000 0.208 623 D C 2.433 178.758 176.300 0.042 0.000 0.971 623 D CA 1.347 55.463 54.000 0.194 0.000 0.867 623 D CB -0.577 40.318 40.800 0.158 0.000 0.929 623 D HN 0.390 nan 8.370 nan 0.000 0.492 624 S N -0.269 115.439 115.700 0.014 0.000 2.537 624 S HA -0.137 4.339 4.470 0.010 0.000 0.240 624 S C 1.869 176.437 174.600 -0.052 0.000 0.981 624 S CA 1.403 59.594 58.200 -0.016 0.000 0.948 624 S CB -0.713 62.484 63.200 -0.005 0.000 0.759 624 S HN 0.355 nan 8.310 nan 0.000 0.531 625 T N -1.897 112.598 114.554 -0.099 0.000 3.067 625 T HA 0.261 4.617 4.350 0.010 0.000 0.261 625 T C 0.631 175.281 174.700 -0.083 0.000 1.110 625 T CA 0.447 62.476 62.100 -0.119 0.000 1.113 625 T CB -0.193 68.548 68.868 -0.212 0.000 0.917 625 T HN 0.437 nan 8.240 nan 0.000 0.499 626 S N 0.254 115.916 115.700 -0.064 0.000 2.543 626 S HA 0.337 4.813 4.470 0.010 0.000 0.274 626 S C 0.607 175.159 174.600 -0.080 0.000 1.149 626 S CA -0.890 57.285 58.200 -0.042 0.000 0.866 626 S CB 1.384 64.605 63.200 0.035 0.000 1.111 626 S HN 0.448 nan 8.310 nan 0.000 0.457 627 R N 1.785 122.148 120.500 -0.229 0.000 2.237 627 R HA 0.051 4.397 4.340 0.010 0.000 0.219 627 R C 0.677 176.748 176.300 -0.381 0.000 1.080 627 R CA 1.465 57.347 56.100 -0.362 0.000 0.995 627 R CB -0.568 29.409 30.300 -0.539 0.000 0.875 627 R HN 0.593 nan 8.270 nan 0.000 0.462 628 F N 1.310 121.276 119.950 0.027 0.000 2.746 628 F HA 0.351 4.884 4.527 0.009 0.000 0.297 628 F C 1.236 177.078 175.800 0.071 0.000 1.113 628 F CA -0.406 57.618 58.000 0.040 0.000 1.367 628 F CB 0.337 39.354 39.000 0.028 0.000 1.111 628 F HN 0.015 nan 8.300 nan 0.000 0.590 629 A N 1.754 124.705 122.820 0.217 0.000 2.409 629 A HA 0.486 4.813 4.320 0.010 0.000 0.262 629 A C 0.254 177.992 177.584 0.256 0.000 1.113 629 A CA -0.162 52.030 52.037 0.258 0.000 0.790 629 A CB 0.212 19.329 19.000 0.194 0.000 1.046 629 A HN 0.331 nan 8.150 nan 0.000 0.496 630 R N 3.494 124.160 120.500 0.276 0.000 2.713 630 R HA 0.226 4.573 4.340 0.010 0.000 0.282 630 R C -1.621 174.760 176.300 0.135 0.000 1.472 630 R CA -0.744 55.467 56.100 0.186 0.000 1.060 630 R CB 0.700 31.080 30.300 0.134 0.000 1.237 630 R HN 0.679 nan 8.270 nan 0.000 0.484 631 L N 4.595 125.850 121.223 0.054 0.000 2.638 631 L HA 0.027 4.373 4.340 0.010 0.000 0.273 631 L C 0.961 177.873 176.870 0.069 0.000 1.147 631 L CA 1.007 55.747 54.840 -0.168 0.000 0.941 631 L CB 0.767 42.602 42.059 -0.374 0.000 1.251 631 L HN 0.674 nan 8.230 nan 0.000 0.479 632 Q N 4.024 123.861 119.800 0.062 0.000 2.137 632 Q HA 0.006 4.352 4.340 0.010 0.000 0.198 632 Q C -0.090 175.962 176.000 0.086 0.000 0.960 632 Q CA 1.406 57.263 55.803 0.091 0.000 0.847 632 Q CB 0.234 29.000 28.738 0.046 0.000 0.915 632 Q HN 0.772 nan 8.270 nan 0.000 0.448 633 K N -1.612 118.825 120.400 0.061 0.000 2.658 633 K HA 0.507 4.833 4.320 0.010 0.000 0.293 633 K C -1.900 174.692 176.600 -0.013 0.000 1.026 633 K CA -0.851 55.411 56.287 -0.043 0.000 0.871 633 K CB 0.876 33.322 32.500 -0.090 0.000 1.524 633 K HN -0.163 nan 8.250 nan 0.000 0.400 634 L N 1.484 122.651 121.223 -0.094 0.000 2.409 634 L HA 0.412 4.758 4.340 0.010 0.000 0.272 634 L C -1.611 175.229 176.870 -0.051 0.000 0.980 634 L CA -0.262 54.518 54.840 -0.101 0.000 0.826 634 L CB 1.592 43.581 42.059 -0.116 0.000 1.268 634 L HN 0.846 nan 8.230 nan 0.000 0.407 635 H N 1.523 120.557 119.070 -0.060 0.000 2.587 635 H HA 0.677 5.239 4.556 0.011 0.000 0.325 635 H C -0.685 174.703 175.328 0.100 0.000 1.012 635 H CA -0.310 55.747 56.048 0.016 0.000 1.213 635 H CB 1.083 30.867 29.762 0.037 0.000 1.431 635 H HN 0.644 nan 8.280 nan 0.000 0.492 636 T N 1.809 116.198 114.554 -0.275 0.000 2.855 636 T HA 0.528 4.885 4.350 0.010 0.000 0.281 636 T C -0.369 174.225 174.700 -0.177 0.000 1.007 636 T CA -1.026 60.993 62.100 -0.134 0.000 1.009 636 T CB 1.567 70.358 68.868 -0.129 0.000 0.983 636 T HN 0.463 nan 8.240 nan 0.000 0.455 637 S N 2.404 118.044 115.700 -0.100 0.000 2.571 637 S HA 0.640 5.116 4.470 0.010 0.000 0.284 637 S C -0.807 173.766 174.600 -0.046 0.000 1.128 637 S CA -0.913 57.230 58.200 -0.094 0.000 0.970 637 S CB 0.539 63.656 63.200 -0.137 0.000 1.039 637 S HN 0.744 nan 8.310 nan 0.000 0.485 638 I N 3.362 123.921 120.570 -0.019 0.000 2.498 638 I HA 0.652 4.828 4.170 0.010 0.000 0.301 638 I C 0.073 176.216 176.117 0.043 0.000 0.984 638 I CA -0.694 60.614 61.300 0.013 0.000 1.204 638 I CB 1.838 39.828 38.000 -0.016 0.000 1.362 638 I HN 0.802 nan 8.210 nan 0.000 0.471 639 A N 4.834 127.706 122.820 0.086 0.000 2.855 639 A HA 0.641 4.967 4.320 0.010 0.000 0.313 639 A C 0.299 177.918 177.584 0.059 0.000 1.173 639 A CA 0.127 52.213 52.037 0.083 0.000 0.753 639 A CB 0.380 19.474 19.000 0.156 0.000 1.200 639 A HN 1.077 nan 8.150 nan 0.000 0.442 640 G N 2.853 111.669 108.800 0.027 0.000 2.591 640 G HA2 -0.383 3.583 3.960 0.010 0.000 0.298 640 G HA3 -0.383 3.583 3.960 0.010 0.000 0.298 640 G C 1.106 176.006 174.900 0.001 0.000 1.195 640 G CA 0.899 46.007 45.100 0.014 0.000 0.989 640 G HN 1.629 nan 8.290 nan 0.000 0.551 641 R N 1.318 121.816 120.500 -0.004 0.000 2.310 641 R HA 0.180 4.527 4.340 0.010 0.000 0.202 641 R C 0.200 176.471 176.300 -0.048 0.000 0.933 641 R CA 0.537 56.623 56.100 -0.024 0.000 1.054 641 R CB -0.224 30.065 30.300 -0.018 0.000 0.985 641 R HN 0.364 nan 8.270 nan 0.000 0.489 642 N N 1.309 119.984 118.700 -0.042 0.000 2.524 642 N HA 0.252 4.999 4.740 0.010 0.000 0.283 642 N C -1.367 174.053 175.510 -0.149 0.000 1.142 642 N CA -0.519 52.458 53.050 -0.122 0.000 0.984 642 N CB 1.589 40.035 38.487 -0.068 0.000 1.155 642 N HN 0.100 nan 8.380 nan 0.000 0.467 643 L N 2.472 123.521 121.223 -0.289 0.000 2.406 643 L HA 0.459 4.805 4.340 0.010 0.000 0.272 643 L C -1.861 174.773 176.870 -0.394 0.000 0.980 643 L CA -0.653 54.053 54.840 -0.223 0.000 0.831 643 L CB 0.749 42.711 42.059 -0.162 0.000 1.253 643 L HN 0.427 nan 8.230 nan 0.000 0.406 644 Y N 5.724 125.895 120.300 -0.216 0.000 2.331 644 Y HA 0.633 5.189 4.550 0.010 0.000 0.338 644 Y C -0.127 175.678 175.900 -0.158 0.000 0.992 644 Y CA -0.487 57.448 58.100 -0.275 0.000 1.121 644 Y CB 1.430 39.427 38.460 -0.773 0.000 1.184 644 Y HN 0.405 nan 8.280 nan 0.000 0.469 645 I N 4.222 124.870 120.570 0.130 0.000 2.382 645 I HA 0.404 4.580 4.170 0.010 0.000 0.286 645 I C -0.235 176.036 176.117 0.256 0.000 1.002 645 I CA -0.810 60.550 61.300 0.099 0.000 1.135 645 I CB 1.571 39.529 38.000 -0.070 0.000 1.288 645 I HN 0.453 nan 8.210 nan 0.000 0.448 646 R N 6.299 126.972 120.500 0.288 0.000 2.204 646 R HA 0.429 4.776 4.340 0.010 0.000 0.341 646 R C -1.308 175.062 176.300 0.116 0.000 1.035 646 R CA -0.500 55.772 56.100 0.287 0.000 0.887 646 R CB 0.463 30.903 30.300 0.233 0.000 1.114 646 R HN 0.357 nan 8.270 nan 0.000 0.473 647 F N 2.456 122.491 119.950 0.141 0.000 2.410 647 F HA 0.218 4.750 4.527 0.009 0.000 0.348 647 F C 0.605 176.414 175.800 0.015 0.000 1.106 647 F CA 0.054 58.079 58.000 0.042 0.000 1.163 647 F CB 1.411 40.457 39.000 0.077 0.000 1.129 647 F HN 0.374 nan 8.300 nan 0.000 0.516 648 Q N 2.752 122.619 119.800 0.110 0.000 2.304 648 Q HA 0.578 4.924 4.340 0.010 0.000 0.270 648 Q C -1.240 174.776 176.000 0.028 0.000 1.035 648 Q CA -0.460 55.389 55.803 0.077 0.000 0.781 648 Q CB 1.933 30.699 28.738 0.047 0.000 1.261 648 Q HN 0.719 nan 8.270 nan 0.000 0.444 649 S N 2.744 118.499 115.700 0.093 0.000 2.579 649 S HA 0.620 5.097 4.470 0.010 0.000 0.272 649 S C -1.087 173.602 174.600 0.147 0.000 1.141 649 S CA -0.832 57.441 58.200 0.123 0.000 0.843 649 S CB 1.232 64.579 63.200 0.245 0.000 1.122 649 S HN 0.637 nan 8.310 nan 0.000 0.468 650 R N 1.209 121.794 120.500 0.142 0.000 2.652 650 R HA 0.456 4.802 4.340 0.010 0.000 0.271 650 R C 0.436 176.825 176.300 0.148 0.000 1.129 650 R CA 0.199 56.371 56.100 0.120 0.000 1.200 650 R CB 0.357 30.726 30.300 0.115 0.000 1.146 650 R HN 0.903 nan 8.270 nan 0.000 0.581 651 S N -2.109 113.651 115.700 0.100 0.000 3.022 651 S HA 0.242 4.718 4.470 0.010 0.000 0.247 651 S C 0.711 175.276 174.600 -0.059 0.000 0.845 651 S CA 0.031 58.278 58.200 0.078 0.000 1.104 651 S CB 0.050 63.282 63.200 0.053 0.000 1.228 651 S HN 1.041 nan 8.310 nan 0.000 0.532 652 G N 3.009 111.777 108.800 -0.053 0.000 2.611 652 G HA2 -0.321 3.645 3.960 0.010 0.000 0.301 652 G HA3 -0.321 3.645 3.960 0.010 0.000 0.301 652 G C 0.070 174.835 174.900 -0.226 0.000 1.233 652 G CA 0.781 45.718 45.100 -0.272 0.000 0.993 652 G HN 0.483 nan 8.290 nan 0.000 0.553 653 D N 1.941 122.152 120.400 -0.315 0.000 2.349 653 D HA 0.422 5.068 4.640 0.010 0.000 0.214 653 D C 1.272 177.472 176.300 -0.167 0.000 1.063 653 D CA 0.791 54.676 54.000 -0.191 0.000 0.847 653 D CB 0.278 40.979 40.800 -0.165 0.000 0.933 653 D HN 0.733 nan 8.370 nan 0.000 0.513 654 A N 1.025 123.733 122.820 -0.187 0.000 2.302 654 A HA 0.229 4.555 4.320 0.010 0.000 0.285 654 A C 1.299 178.834 177.584 -0.082 0.000 1.105 654 A CA -0.426 51.535 52.037 -0.126 0.000 0.816 654 A CB 1.113 20.043 19.000 -0.117 0.000 1.067 654 A HN -0.004 nan 8.150 nan 0.000 0.489 655 M N 1.323 120.881 119.600 -0.070 0.000 2.202 655 M HA -0.054 4.432 4.480 0.010 0.000 0.262 655 M C 1.377 177.669 176.300 -0.015 0.000 1.063 655 M CA 2.542 57.813 55.300 -0.049 0.000 1.097 655 M CB -0.906 31.658 32.600 -0.059 0.000 1.382 655 M HN 1.713 nan 8.290 nan 0.000 0.413 656 G N -0.493 108.300 108.800 -0.013 0.000 2.176 656 G HA2 -0.267 3.699 3.960 0.010 0.000 0.253 656 G HA3 -0.267 3.699 3.960 0.010 0.000 0.253 656 G C 0.890 175.810 174.900 0.033 0.000 0.979 656 G CA 0.664 45.775 45.100 0.017 0.000 0.641 656 G HN 0.413 nan 8.290 nan 0.000 0.530 657 M N 0.481 120.096 119.600 0.025 0.000 2.080 657 M HA -0.098 4.388 4.480 0.010 0.000 0.260 657 M C 2.236 178.548 176.300 0.020 0.000 1.068 657 M CA 2.190 57.510 55.300 0.033 0.000 1.109 657 M CB -1.132 31.485 32.600 0.029 0.000 1.342 657 M HN 0.552 nan 8.290 nan 0.000 0.405 658 N N 0.207 118.910 118.700 0.006 0.000 2.043 658 N HA -0.201 4.545 4.740 0.010 0.000 0.193 658 N C 1.885 177.380 175.510 -0.024 0.000 1.037 658 N CA 1.608 54.653 53.050 -0.008 0.000 0.851 658 N CB -0.084 38.399 38.487 -0.008 0.000 1.027 658 N HN 0.320 nan 8.380 nan 0.000 0.422 659 M N 0.692 120.282 119.600 -0.016 0.000 2.086 659 M HA -0.141 4.345 4.480 0.010 0.000 0.261 659 M C 1.825 178.071 176.300 -0.090 0.000 1.067 659 M CA 1.341 56.619 55.300 -0.038 0.000 1.116 659 M CB -0.011 32.597 32.600 0.015 0.000 1.348 659 M HN 0.126 nan 8.290 nan 0.000 0.407 660 I N 0.076 120.646 120.570 -0.001 0.000 2.315 660 I HA -0.203 3.973 4.170 0.010 0.000 0.248 660 I C 2.315 178.414 176.117 -0.029 0.000 1.117 660 I CA 1.183 62.522 61.300 0.065 0.000 1.404 660 I CB -1.385 36.734 38.000 0.198 0.000 1.071 660 I HN 0.340 nan 8.210 nan 0.000 0.419 661 S N 0.478 116.159 115.700 -0.033 0.000 2.383 661 S HA -0.156 4.321 4.470 0.010 0.000 0.227 661 S C 2.025 176.550 174.600 -0.125 0.000 1.026 661 S CA 1.057 59.227 58.200 -0.050 0.000 0.981 661 S CB -0.098 63.091 63.200 -0.018 0.000 0.818 661 S HN 0.382 nan 8.310 nan 0.000 0.472 662 K N 0.766 121.075 120.400 -0.152 0.000 2.057 662 K HA -0.066 4.261 4.320 0.010 0.000 0.206 662 K C 2.324 178.740 176.600 -0.307 0.000 1.050 662 K CA 1.143 57.322 56.287 -0.180 0.000 0.935 662 K CB -0.517 31.895 32.500 -0.147 0.000 0.715 662 K HN 0.402 nan 8.250 nan 0.000 0.439 663 G N 0.043 108.515 108.800 -0.547 0.000 2.418 663 G HA2 -0.232 3.734 3.960 0.010 0.000 0.217 663 G HA3 -0.232 3.734 3.960 0.010 0.000 0.217 663 G C 1.424 175.936 174.900 -0.645 0.000 1.158 663 G CA 1.369 45.861 45.100 -1.014 0.000 0.771 663 G HN 0.283 nan 8.290 nan 0.000 0.545 664 T N 0.915 115.202 114.554 -0.446 0.000 2.708 664 T HA -0.078 4.278 4.350 0.010 0.000 0.266 664 T C 2.184 176.719 174.700 -0.274 0.000 1.037 664 T CA 1.578 63.397 62.100 -0.468 0.000 1.146 664 T CB -0.216 68.427 68.868 -0.374 0.000 0.865 664 T HN 0.465 nan 8.240 nan 0.000 0.435 665 E N 0.503 120.597 120.200 -0.178 0.000 2.118 665 E HA -0.161 4.195 4.350 0.010 0.000 0.195 665 E C 2.263 178.822 176.600 -0.069 0.000 0.992 665 E CA 1.021 57.363 56.400 -0.097 0.000 0.804 665 E CB -0.054 29.597 29.700 -0.082 0.000 0.741 665 E HN 0.160 nan 8.360 nan 0.000 0.458 666 K N 0.600 120.941 120.400 -0.098 0.000 2.062 666 K HA -0.011 4.316 4.320 0.010 0.000 0.205 666 K C 1.804 178.424 176.600 0.033 0.000 1.051 666 K CA 1.188 57.449 56.287 -0.043 0.000 0.941 666 K CB -0.303 32.149 32.500 -0.081 0.000 0.719 666 K HN 0.109 nan 8.250 nan 0.000 0.440 667 A N 0.454 123.299 122.820 0.043 0.000 1.933 667 A HA -0.091 4.236 4.320 0.010 0.000 0.218 667 A C 2.126 179.851 177.584 0.234 0.000 1.175 667 A CA 1.394 53.545 52.037 0.191 0.000 0.628 667 A CB -0.633 18.537 19.000 0.284 0.000 0.814 667 A HN 0.279 nan 8.150 nan 0.000 0.444 668 L N -0.715 120.603 121.223 0.158 0.000 2.093 668 L HA -0.116 4.230 4.340 0.010 0.000 0.208 668 L C 2.785 179.755 176.870 0.166 0.000 1.085 668 L CA 1.243 56.195 54.840 0.187 0.000 0.755 668 L CB -0.435 41.696 42.059 0.121 0.000 0.904 668 L HN 0.302 nan 8.230 nan 0.000 0.435 669 S N -0.110 115.657 115.700 0.111 0.000 2.368 669 S HA -0.197 4.280 4.470 0.010 0.000 0.225 669 S C 1.950 176.656 174.600 0.176 0.000 1.030 669 S CA 1.429 59.693 58.200 0.105 0.000 0.999 669 S CB -0.104 63.127 63.200 0.053 0.000 0.844 669 S HN 0.230 nan 8.310 nan 0.000 0.459 670 K N 1.699 122.214 120.400 0.193 0.000 2.025 670 K HA 0.024 4.351 4.320 0.010 0.000 0.207 670 K C 1.877 178.686 176.600 0.348 0.000 1.049 670 K CA 1.001 57.440 56.287 0.253 0.000 0.933 670 K CB -0.836 31.824 32.500 0.266 0.000 0.714 670 K HN 0.230 nan 8.250 nan 0.000 0.438 671 L N 0.970 122.396 121.223 0.338 0.000 2.127 671 L HA -0.169 4.177 4.340 0.010 0.000 0.211 671 L C 2.316 179.377 176.870 0.318 0.000 1.089 671 L CA 1.993 57.034 54.840 0.336 0.000 0.757 671 L CB -0.805 41.436 42.059 0.303 0.000 0.899 671 L HN 0.503 nan 8.230 nan 0.000 0.434 672 H N -0.458 118.711 119.070 0.164 0.000 2.457 672 H HA -0.121 4.441 4.556 0.010 0.000 0.294 672 H C 1.801 177.152 175.328 0.037 0.000 1.064 672 H CA 1.578 57.689 56.048 0.105 0.000 1.330 672 H CB 0.419 30.221 29.762 0.066 0.000 1.395 672 H HN 0.556 nan 8.280 nan 0.000 0.541 673 E N -0.279 119.939 120.200 0.030 0.000 2.110 673 E HA -0.185 4.171 4.350 0.010 0.000 0.193 673 E C 1.726 178.089 176.600 -0.394 0.000 0.988 673 E CA 1.088 57.379 56.400 -0.183 0.000 0.804 673 E CB -0.078 29.507 29.700 -0.192 0.000 0.745 673 E HN 0.577 nan 8.360 nan 0.000 0.458 674 Y N -0.901 119.225 120.300 -0.290 0.000 2.395 674 Y HA -0.008 4.549 4.550 0.011 0.000 0.293 674 Y C 0.587 175.885 175.900 -1.003 0.000 1.123 674 Y CA 0.523 58.232 58.100 -0.653 0.000 1.227 674 Y CB 0.367 38.273 38.460 -0.923 0.000 1.012 674 Y HN -0.089 nan 8.280 nan 0.000 0.552 675 F N 0.638 120.457 119.950 -0.219 0.000 2.660 675 F HA 0.349 4.883 4.527 0.010 0.000 0.352 675 F C -1.914 173.693 175.800 -0.322 0.000 1.257 675 F CA -2.702 55.160 58.000 -0.230 0.000 1.200 675 F CB 0.994 39.878 39.000 -0.193 0.000 1.473 675 F HN -0.178 nan 8.300 nan 0.000 0.561 676 P HA -0.176 nan 4.420 nan 0.000 0.221 676 P C 0.595 177.757 177.300 -0.231 0.000 1.145 676 P CA 1.382 64.162 63.100 -0.534 0.000 0.795 676 P CB 0.338 31.845 31.700 -0.322 0.000 0.775 677 E N -0.806 119.358 120.200 -0.060 0.000 2.427 677 E HA 0.020 4.376 4.350 0.010 0.000 0.196 677 E C 1.287 177.930 176.600 0.071 0.000 1.028 677 E CA 0.021 56.434 56.400 0.023 0.000 0.864 677 E CB -0.676 29.041 29.700 0.028 0.000 0.813 677 E HN 0.325 nan 8.360 nan 0.000 0.514 678 M N 1.699 121.364 119.600 0.108 0.000 2.228 678 M HA -0.000 4.486 4.480 0.010 0.000 0.351 678 M C -0.343 176.073 176.300 0.193 0.000 1.233 678 M CA 0.237 55.621 55.300 0.140 0.000 1.129 678 M CB 0.634 33.330 32.600 0.159 0.000 1.604 678 M HN -0.044 nan 8.290 nan 0.000 0.457 679 Q N 5.396 125.246 119.800 0.083 0.000 2.322 679 Q HA 0.456 4.803 4.340 0.010 0.000 0.265 679 Q C -1.579 174.426 176.000 0.009 0.000 0.985 679 Q CA -0.614 55.215 55.803 0.042 0.000 0.849 679 Q CB 1.285 30.034 28.738 0.019 0.000 1.274 679 Q HN 0.823 nan 8.270 nan 0.000 0.449 680 I N 5.582 126.145 120.570 -0.012 0.000 2.291 680 I HA -0.002 4.174 4.170 0.010 0.000 0.292 680 I C 0.629 176.734 176.117 -0.021 0.000 1.064 680 I CA -0.255 61.035 61.300 -0.016 0.000 1.269 680 I CB 0.972 38.956 38.000 -0.027 0.000 1.418 680 I HN 0.730 nan 8.210 nan 0.000 0.485 681 L N 7.092 128.299 121.223 -0.027 0.000 2.127 681 L HA 0.339 4.685 4.340 0.010 0.000 0.203 681 L C 0.754 177.622 176.870 -0.004 0.000 1.080 681 L CA 1.113 55.940 54.840 -0.021 0.000 0.768 681 L CB -0.010 42.027 42.059 -0.038 0.000 0.924 681 L HN 0.698 nan 8.230 nan 0.000 0.444 682 A N -2.344 120.479 122.820 0.004 0.000 2.555 682 A HA 0.410 4.736 4.320 0.010 0.000 0.297 682 A C 0.279 177.889 177.584 0.043 0.000 1.060 682 A CA 0.109 52.162 52.037 0.026 0.000 0.710 682 A CB 0.543 19.570 19.000 0.044 0.000 1.282 682 A HN -0.125 nan 8.150 nan 0.000 0.399 683 V N 1.516 121.455 119.914 0.041 0.000 2.720 683 V HA 0.031 4.157 4.120 0.010 0.000 0.256 683 V C 0.929 177.078 176.094 0.091 0.000 1.082 683 V CA 2.658 64.989 62.300 0.052 0.000 1.101 683 V CB 0.118 31.955 31.823 0.023 0.000 0.693 683 V HN 1.237 nan 8.190 nan 0.000 0.479 684 S N -0.696 115.061 115.700 0.096 0.000 2.707 684 S HA 0.627 5.103 4.470 0.010 0.000 0.312 684 S C 0.423 175.112 174.600 0.150 0.000 1.116 684 S CA -0.013 58.266 58.200 0.132 0.000 1.078 684 S CB 1.278 64.543 63.200 0.108 0.000 0.997 684 S HN 0.450 nan 8.310 nan 0.000 0.477 685 G N 3.003 111.934 108.800 0.218 0.000 3.605 685 G HA2 0.219 4.185 3.960 0.010 0.000 0.277 685 G HA3 0.219 4.185 3.960 0.010 0.000 0.277 685 G C 0.423 175.520 174.900 0.328 0.000 1.093 685 G CA -0.545 44.722 45.100 0.279 0.000 0.821 685 G HN 0.808 nan 8.290 nan 0.000 0.532 686 N N -1.589 117.256 118.700 0.241 0.000 2.828 686 N HA -0.228 4.518 4.740 0.010 0.000 0.248 686 N C 0.355 176.008 175.510 0.239 0.000 1.044 686 N CA 0.766 53.931 53.050 0.192 0.000 0.851 686 N CB -1.565 37.006 38.487 0.140 0.000 1.136 686 N HN 0.503 nan 8.380 nan 0.000 0.572 687 Y N -0.130 120.262 120.300 0.153 0.000 2.457 687 Y HA 0.227 4.784 4.550 0.012 0.000 0.263 687 Y C 1.749 177.724 175.900 0.126 0.000 1.164 687 Y CA 0.034 58.213 58.100 0.132 0.000 1.274 687 Y CB -0.054 38.547 38.460 0.236 0.000 1.097 687 Y HN 0.372 nan 8.280 nan 0.000 0.523 688 C N -0.939 118.440 119.300 0.131 0.000 2.442 688 C HA -0.064 4.402 4.460 0.010 0.000 0.279 688 C C 1.189 176.168 174.990 -0.018 0.000 1.237 688 C CA 1.020 60.081 59.018 0.073 0.000 1.722 688 C CB -1.247 26.559 27.740 0.109 0.000 2.056 688 C HN 0.325 nan 8.230 nan 0.000 0.469 689 T N 0.860 115.407 114.554 -0.012 0.000 2.824 689 T HA 0.401 4.757 4.350 0.010 0.000 0.280 689 T C -1.065 173.661 174.700 0.044 0.000 0.995 689 T CA 0.104 62.221 62.100 0.030 0.000 1.009 689 T CB 1.397 70.274 68.868 0.016 0.000 0.955 689 T HN 0.310 nan 8.240 nan 0.000 0.452 690 D N 2.061 122.497 120.400 0.059 0.000 2.329 690 D HA 0.327 4.973 4.640 0.010 0.000 0.232 690 D C 0.075 176.405 176.300 0.050 0.000 1.088 690 D CA -0.458 53.576 54.000 0.057 0.000 0.835 690 D CB 0.436 41.274 40.800 0.063 0.000 1.078 690 D HN 0.504 nan 8.370 nan 0.000 0.495 691 K N 0.818 121.246 120.400 0.046 0.000 3.281 691 K HA -0.230 4.096 4.320 0.010 0.000 0.295 691 K C -0.598 176.019 176.600 0.029 0.000 1.233 691 K CA 0.788 57.098 56.287 0.039 0.000 0.866 691 K CB -0.888 31.636 32.500 0.040 0.000 1.265 691 K HN 0.317 nan 8.250 nan 0.000 0.482 692 K N 0.079 120.495 120.400 0.027 0.000 2.469 692 K HA 0.364 4.691 4.320 0.010 0.000 0.254 692 K C -2.724 173.884 176.600 0.013 0.000 0.939 692 K CA -2.041 54.258 56.287 0.018 0.000 0.812 692 K CB 1.545 34.060 32.500 0.024 0.000 1.301 692 K HN -0.230 nan 8.250 nan 0.000 0.433 693 P HA 0.273 nan 4.420 nan 0.000 0.271 693 P C -1.381 175.918 177.300 -0.002 0.000 1.216 693 P CA -0.385 62.709 63.100 -0.011 0.000 0.771 693 P CB 1.080 32.759 31.700 -0.035 0.000 0.864 694 A N 2.162 124.987 122.820 0.009 0.000 2.513 694 A HA 0.550 4.876 4.320 0.010 0.000 0.296 694 A C 0.854 178.463 177.584 0.042 0.000 1.052 694 A CA -0.111 51.935 52.037 0.015 0.000 0.714 694 A CB 1.073 20.077 19.000 0.008 0.000 1.279 694 A HN 0.395 nan 8.150 nan 0.000 0.397 695 A N 1.840 124.687 122.820 0.044 0.000 1.978 695 A HA -0.072 4.254 4.320 0.010 0.000 0.220 695 A C 1.790 179.435 177.584 0.101 0.000 1.170 695 A CA 1.860 53.959 52.037 0.103 0.000 0.636 695 A CB -0.609 18.441 19.000 0.083 0.000 0.810 695 A HN 1.336 nan 8.150 nan 0.000 0.448 696 I N -0.124 120.447 120.570 0.001 0.000 2.264 696 I HA -0.282 3.895 4.170 0.010 0.000 0.248 696 I C 1.826 177.903 176.117 -0.068 0.000 1.111 696 I CA 1.637 62.879 61.300 -0.097 0.000 1.382 696 I CB -0.155 37.686 38.000 -0.264 0.000 1.060 696 I HN 0.287 nan 8.210 nan 0.000 0.418 697 N N 0.317 119.018 118.700 0.002 0.000 2.216 697 N HA -0.236 4.511 4.740 0.010 0.000 0.183 697 N C 1.471 177.039 175.510 0.097 0.000 1.017 697 N CA 1.403 54.472 53.050 0.031 0.000 0.861 697 N CB -0.615 37.907 38.487 0.060 0.000 0.986 697 N HN 0.625 nan 8.380 nan 0.000 0.428 698 W N 1.571 122.847 121.300 -0.039 0.000 2.381 698 W HA -0.043 4.628 4.660 0.018 0.000 0.301 698 W C 1.485 177.986 176.519 -0.030 0.000 1.205 698 W CA 0.792 58.127 57.345 -0.017 0.000 1.285 698 W CB -0.141 29.324 29.460 0.008 0.000 1.133 698 W HN -0.026 nan 8.180 nan 0.000 0.521 699 I N 0.418 120.961 120.570 -0.045 0.000 2.400 699 I HA -0.191 3.985 4.170 0.010 0.000 0.248 699 I C 1.936 177.943 176.117 -0.184 0.000 1.109 699 I CA 1.328 62.528 61.300 -0.166 0.000 1.425 699 I CB -0.380 37.598 38.000 -0.036 0.000 1.094 699 I HN -0.109 nan 8.210 nan 0.000 0.425 700 E N 0.474 120.581 120.200 -0.155 0.000 2.460 700 E HA 0.242 4.598 4.350 0.010 0.000 0.200 700 E C 0.671 177.194 176.600 -0.129 0.000 1.011 700 E CA 0.299 56.604 56.400 -0.159 0.000 0.912 700 E CB 0.618 30.192 29.700 -0.209 0.000 0.953 700 E HN 0.436 nan 8.360 nan 0.000 0.494 701 G N 1.942 110.674 108.800 -0.113 0.000 2.733 701 G HA2 -0.253 3.713 3.960 0.010 0.000 0.686 701 G HA3 -0.253 3.713 3.960 0.010 0.000 0.686 701 G C -0.673 174.201 174.900 -0.044 0.000 1.373 701 G CA -0.287 44.766 45.100 -0.078 0.000 0.838 701 G HN 0.171 nan 8.290 nan 0.000 0.588 702 R N 0.611 121.103 120.500 -0.013 0.000 2.536 702 R HA 0.589 4.936 4.340 0.010 0.000 0.269 702 R C 0.954 177.267 176.300 0.021 0.000 1.113 702 R CA 0.786 56.890 56.100 0.007 0.000 0.948 702 R CB 1.109 31.419 30.300 0.018 0.000 1.237 702 R HN 2.812 nan 8.270 nan 0.000 0.441 703 G N 3.463 112.278 108.800 0.026 0.000 2.531 703 G HA2 -0.267 3.699 3.960 0.010 0.000 0.274 703 G HA3 -0.267 3.699 3.960 0.010 0.000 0.274 703 G C -1.169 173.740 174.900 0.015 0.000 1.159 703 G CA -0.042 45.074 45.100 0.026 0.000 0.969 703 G HN 0.490 nan 8.290 nan 0.000 0.554 704 K N 1.020 121.428 120.400 0.014 0.000 2.159 704 K HA 0.645 4.972 4.320 0.010 0.000 0.266 704 K C -0.578 176.021 176.600 -0.002 0.000 0.975 704 K CA -0.376 55.913 56.287 0.004 0.000 0.865 704 K CB 1.724 34.225 32.500 0.002 0.000 1.087 704 K HN 0.431 nan 8.250 nan 0.000 0.446 705 S N 1.419 117.108 115.700 -0.018 0.000 2.437 705 S HA 0.548 5.024 4.470 0.010 0.000 0.305 705 S C -0.322 174.260 174.600 -0.029 0.000 1.109 705 S CA -0.770 57.408 58.200 -0.036 0.000 1.099 705 S CB 1.165 64.328 63.200 -0.062 0.000 1.004 705 S HN 0.302 nan 8.310 nan 0.000 0.475 706 V N 2.965 122.864 119.914 -0.026 0.000 2.925 706 V HA 0.674 4.800 4.120 0.010 0.000 0.311 706 V C -0.680 175.402 176.094 -0.020 0.000 1.104 706 V CA -0.774 61.514 62.300 -0.019 0.000 0.954 706 V CB 2.103 33.919 31.823 -0.012 0.000 1.022 706 V HN 0.601 nan 8.190 nan 0.000 0.427 707 V N 3.051 122.956 119.914 -0.014 0.000 2.735 707 V HA 0.814 4.940 4.120 0.010 0.000 0.310 707 V C -0.957 175.136 176.094 -0.001 0.000 1.061 707 V CA -0.191 62.104 62.300 -0.008 0.000 0.913 707 V CB 1.823 33.644 31.823 -0.005 0.000 1.005 707 V HN 1.152 nan 8.190 nan 0.000 0.428 708 C N 5.716 125.013 119.300 -0.006 0.000 2.898 708 C HA 0.952 5.419 4.460 0.010 0.000 0.304 708 C C -0.932 174.040 174.990 -0.029 0.000 1.237 708 C CA 0.027 59.040 59.018 -0.009 0.000 1.529 708 C CB 1.510 29.241 27.740 -0.015 0.000 2.021 708 C HN 1.130 nan 8.230 nan 0.000 0.474 709 E N 2.865 123.050 120.200 -0.025 0.000 2.423 709 E HA 0.797 5.153 4.350 0.010 0.000 0.280 709 E C -1.378 175.195 176.600 -0.044 0.000 1.030 709 E CA -0.766 55.586 56.400 -0.081 0.000 0.812 709 E CB 1.727 31.438 29.700 0.018 0.000 1.313 709 E HN 1.230 nan 8.360 nan 0.000 0.456 710 A N 0.635 123.396 122.820 -0.099 0.000 2.586 710 A HA 0.590 4.916 4.320 0.010 0.000 0.291 710 A C -1.729 175.857 177.584 0.004 0.000 1.062 710 A CA -0.659 51.369 52.037 -0.015 0.000 0.666 710 A CB 1.834 20.822 19.000 -0.021 0.000 1.281 710 A HN 0.388 nan 8.150 nan 0.000 0.421 711 V N 2.256 122.213 119.914 0.071 0.000 2.444 711 V HA 0.449 4.576 4.120 0.010 0.000 0.294 711 V C -0.845 175.282 176.094 0.055 0.000 1.022 711 V CA -0.484 61.878 62.300 0.103 0.000 0.850 711 V CB 1.489 33.400 31.823 0.146 0.000 0.992 711 V HN 0.649 nan 8.190 nan 0.000 0.426 712 I N 6.377 126.972 120.570 0.043 0.000 2.312 712 I HA 0.417 4.593 4.170 0.010 0.000 0.290 712 I C -2.418 173.719 176.117 0.033 0.000 1.008 712 I CA -2.848 58.470 61.300 0.029 0.000 1.226 712 I CB 1.321 39.331 38.000 0.017 0.000 1.371 712 I HN 0.339 nan 8.210 nan 0.000 0.468 713 P HA 0.087 nan 4.420 nan 0.000 0.269 713 P C 0.728 178.041 177.300 0.022 0.000 1.209 713 P CA 0.028 63.144 63.100 0.026 0.000 0.776 713 P CB 0.891 32.604 31.700 0.021 0.000 0.876 714 A N 3.996 126.829 122.820 0.021 0.000 1.948 714 A HA -0.277 4.050 4.320 0.010 0.000 0.220 714 A C 2.074 179.666 177.584 0.014 0.000 1.177 714 A CA 1.960 54.008 52.037 0.018 0.000 0.636 714 A CB -1.140 17.870 19.000 0.016 0.000 0.815 714 A HN 0.604 nan 8.150 nan 0.000 0.449 715 K N -0.417 119.991 120.400 0.013 0.000 2.057 715 K HA -0.088 4.238 4.320 0.010 0.000 0.207 715 K C 1.777 178.384 176.600 0.011 0.000 1.049 715 K CA 1.625 57.919 56.287 0.011 0.000 0.931 715 K CB -0.239 32.267 32.500 0.010 0.000 0.714 715 K HN 0.260 nan 8.250 nan 0.000 0.440 716 V N 0.823 120.745 119.914 0.012 0.000 2.358 716 V HA -0.196 3.931 4.120 0.010 0.000 0.246 716 V C 2.318 178.419 176.094 0.011 0.000 1.047 716 V CA 1.319 63.626 62.300 0.012 0.000 1.035 716 V CB -0.060 31.772 31.823 0.014 0.000 0.658 716 V HN 0.150 nan 8.190 nan 0.000 0.452 717 V N -0.026 119.896 119.914 0.012 0.000 2.392 717 V HA -0.267 3.859 4.120 0.010 0.000 0.249 717 V C 2.589 178.688 176.094 0.009 0.000 1.059 717 V CA 2.062 64.369 62.300 0.011 0.000 1.051 717 V CB -0.785 31.046 31.823 0.013 0.000 0.658 717 V HN 0.480 nan 8.190 nan 0.000 0.455 718 R N -0.201 120.305 120.500 0.009 0.000 2.057 718 R HA -0.100 4.246 4.340 0.010 0.000 0.229 718 R C 2.369 178.673 176.300 0.006 0.000 1.136 718 R CA 1.601 57.705 56.100 0.007 0.000 0.952 718 R CB -0.268 30.037 30.300 0.007 0.000 0.848 718 R HN 0.604 nan 8.270 nan 0.000 0.430 719 E N 0.023 120.227 120.200 0.007 0.000 2.072 719 E HA -0.108 4.248 4.350 0.010 0.000 0.190 719 E C 2.001 178.604 176.600 0.006 0.000 0.982 719 E CA 1.174 57.578 56.400 0.006 0.000 0.803 719 E CB 0.177 29.881 29.700 0.006 0.000 0.755 719 E HN 0.088 nan 8.360 nan 0.000 0.453 720 V N 0.895 120.813 119.914 0.007 0.000 2.492 720 V HA -0.095 4.031 4.120 0.010 0.000 0.241 720 V C 2.041 178.139 176.094 0.007 0.000 1.041 720 V CA 1.000 63.305 62.300 0.008 0.000 1.057 720 V CB -0.145 31.683 31.823 0.010 0.000 0.711 720 V HN 0.198 nan 8.190 nan 0.000 0.468 721 L N -0.309 120.918 121.223 0.007 0.000 2.509 721 L HA 0.155 4.501 4.340 0.010 0.000 0.222 721 L C 0.777 177.649 176.870 0.003 0.000 1.123 721 L CA 0.170 55.014 54.840 0.005 0.000 0.856 721 L CB -0.200 41.863 42.059 0.006 0.000 0.985 721 L HN 0.252 nan 8.230 nan 0.000 0.456 722 K N 0.620 121.022 120.400 0.003 0.000 3.117 722 K HA -0.183 4.143 4.320 0.010 0.000 0.269 722 K C 0.143 176.744 176.600 0.001 0.000 1.098 722 K CA 1.009 57.297 56.287 0.002 0.000 0.785 722 K CB -2.328 30.172 32.500 0.001 0.000 1.242 722 K HN 0.477 nan 8.250 nan 0.000 0.491 723 T N -1.535 113.021 114.554 0.003 0.000 2.637 723 T HA 0.557 4.914 4.350 0.010 0.000 0.303 723 T C -1.183 173.520 174.700 0.005 0.000 1.288 723 T CA 0.307 62.408 62.100 0.003 0.000 1.040 723 T CB 1.765 70.634 68.868 0.001 0.000 1.644 723 T HN 0.284 nan 8.240 nan 0.000 0.480 724 T N -1.114 113.444 114.554 0.006 0.000 2.924 724 T HA 0.499 4.856 4.350 0.010 0.000 0.291 724 T C 1.075 175.781 174.700 0.011 0.000 1.045 724 T CA -0.196 61.909 62.100 0.009 0.000 1.015 724 T CB 1.130 70.003 68.868 0.008 0.000 1.103 724 T HN 0.465 nan 8.240 nan 0.000 0.496 725 T N 0.495 115.058 114.554 0.015 0.000 2.746 725 T HA -0.110 4.247 4.350 0.010 0.000 0.267 725 T C 1.675 176.387 174.700 0.020 0.000 1.039 725 T CA 1.843 63.955 62.100 0.020 0.000 1.142 725 T CB -0.414 68.470 68.868 0.026 0.000 0.866 725 T HN 0.858 nan 8.240 nan 0.000 0.444 726 E N 0.940 121.150 120.200 0.017 0.000 2.058 726 E HA -0.183 4.174 4.350 0.010 0.000 0.194 726 E C 2.375 178.983 176.600 0.013 0.000 0.997 726 E CA 1.225 57.634 56.400 0.015 0.000 0.801 726 E CB -0.246 29.462 29.700 0.012 0.000 0.746 726 E HN 0.477 nan 8.360 nan 0.000 0.450 727 A N 0.796 123.622 122.820 0.010 0.000 1.902 727 A HA -0.169 4.158 4.320 0.010 0.000 0.217 727 A C 2.232 179.821 177.584 0.007 0.000 1.181 727 A CA 1.638 53.679 52.037 0.007 0.000 0.623 727 A CB -0.511 18.491 19.000 0.004 0.000 0.818 727 A HN 0.349 nan 8.150 nan 0.000 0.443 728 M N -0.963 118.642 119.600 0.009 0.000 2.159 728 M HA -0.076 4.410 4.480 0.010 0.000 0.263 728 M C 1.994 178.302 176.300 0.014 0.000 1.063 728 M CA 1.362 56.667 55.300 0.009 0.000 1.110 728 M CB -0.370 32.235 32.600 0.008 0.000 1.374 728 M HN 0.426 nan 8.290 nan 0.000 0.411 729 I N -0.321 120.260 120.570 0.019 0.000 2.252 729 I HA -0.243 3.933 4.170 0.010 0.000 0.245 729 I C 2.355 178.485 176.117 0.021 0.000 1.102 729 I CA 0.941 62.256 61.300 0.025 0.000 1.385 729 I CB -0.335 37.683 38.000 0.030 0.000 1.064 729 I HN 0.202 nan 8.210 nan 0.000 0.414 730 E N 0.440 120.649 120.200 0.016 0.000 2.077 730 E HA -0.159 4.197 4.350 0.010 0.000 0.193 730 E C 2.444 179.051 176.600 0.012 0.000 0.989 730 E CA 1.158 57.566 56.400 0.014 0.000 0.800 730 E CB -0.418 29.288 29.700 0.010 0.000 0.746 730 E HN 0.313 nan 8.360 nan 0.000 0.452 731 V N 1.696 121.615 119.914 0.009 0.000 2.307 731 V HA -0.246 3.880 4.120 0.010 0.000 0.245 731 V C 2.251 178.352 176.094 0.011 0.000 1.045 731 V CA 1.892 64.195 62.300 0.005 0.000 1.024 731 V CB -0.655 31.167 31.823 -0.002 0.000 0.651 731 V HN 0.237 nan 8.190 nan 0.000 0.449 732 N N 0.239 118.949 118.700 0.017 0.000 2.069 732 N HA -0.151 4.596 4.740 0.010 0.000 0.191 732 N C 1.665 177.197 175.510 0.036 0.000 1.031 732 N CA 1.747 54.812 53.050 0.026 0.000 0.852 732 N CB -0.218 38.285 38.487 0.028 0.000 1.018 732 N HN 0.465 nan 8.380 nan 0.000 0.423 733 I N 0.275 120.865 120.570 0.033 0.000 2.179 733 I HA -0.230 3.947 4.170 0.010 0.000 0.242 733 I C 1.506 177.645 176.117 0.036 0.000 1.088 733 I CA 0.935 62.257 61.300 0.037 0.000 1.357 733 I CB -0.324 37.694 38.000 0.030 0.000 1.051 733 I HN 0.274 nan 8.210 nan 0.000 0.409 734 N N 0.561 119.276 118.700 0.025 0.000 2.457 734 N HA -0.132 4.614 4.740 0.010 0.000 0.180 734 N C 1.664 177.185 175.510 0.017 0.000 1.050 734 N CA 0.827 53.889 53.050 0.020 0.000 0.906 734 N CB 0.146 38.640 38.487 0.012 0.000 0.968 734 N HN 0.469 nan 8.380 nan 0.000 0.445 735 K N 0.817 121.227 120.400 0.017 0.000 2.214 735 K HA 0.111 4.437 4.320 0.010 0.000 0.210 735 K C 1.203 177.815 176.600 0.020 0.000 1.036 735 K CA 0.266 56.557 56.287 0.008 0.000 0.958 735 K CB 0.176 32.675 32.500 -0.002 0.000 0.973 735 K HN -0.142 nan 8.250 nan 0.000 0.466 736 N N 1.011 119.735 118.700 0.041 0.000 2.331 736 N HA -0.055 4.691 4.740 0.010 0.000 0.180 736 N C 1.722 177.335 175.510 0.172 0.000 1.019 736 N CA 0.926 54.023 53.050 0.079 0.000 0.881 736 N CB 0.095 38.633 38.487 0.084 0.000 0.972 736 N HN 0.251 nan 8.380 nan 0.000 0.435 737 L N -0.778 120.532 121.223 0.146 0.000 2.416 737 L HA 0.125 4.472 4.340 0.010 0.000 0.188 737 L C 2.079 179.045 176.870 0.160 0.000 1.145 737 L CA 0.273 55.228 54.840 0.191 0.000 0.826 737 L CB -0.680 41.436 42.059 0.095 0.000 1.064 737 L HN -0.165 nan 8.230 nan 0.000 0.490 738 V N 0.758 120.724 119.914 0.085 0.000 2.295 738 V HA -0.176 3.950 4.120 0.010 0.000 0.246 738 V C 2.605 178.722 176.094 0.040 0.000 1.049 738 V CA 2.116 64.450 62.300 0.058 0.000 1.024 738 V CB -1.434 30.410 31.823 0.035 0.000 0.648 738 V HN 0.600 nan 8.190 nan 0.000 0.447 739 G N -0.449 108.365 108.800 0.023 0.000 2.421 739 G HA2 -0.230 3.736 3.960 0.010 0.000 0.216 739 G HA3 -0.230 3.736 3.960 0.010 0.000 0.216 739 G C 1.840 176.718 174.900 -0.037 0.000 1.171 739 G CA 1.147 46.242 45.100 -0.008 0.000 0.775 739 G HN 0.505 nan 8.290 nan 0.000 0.543 740 S N 1.045 116.713 115.700 -0.055 0.000 2.382 740 S HA -0.023 4.453 4.470 0.010 0.000 0.228 740 S C 2.750 177.265 174.600 -0.142 0.000 1.027 740 S CA 1.196 59.283 58.200 -0.189 0.000 0.991 740 S CB -0.333 62.630 63.200 -0.395 0.000 0.823 740 S HN 0.595 nan 8.310 nan 0.000 0.469 741 A N 1.814 124.653 122.820 0.032 0.000 1.898 741 A HA -0.059 4.267 4.320 0.010 0.000 0.216 741 A C 2.077 179.667 177.584 0.010 0.000 1.181 741 A CA 1.362 53.446 52.037 0.078 0.000 0.620 741 A CB -0.488 18.584 19.000 0.121 0.000 0.819 741 A HN 0.366 nan 8.150 nan 0.000 0.442 742 M N -0.292 119.307 119.600 -0.002 0.000 2.229 742 M HA -0.031 4.455 4.480 0.010 0.000 0.264 742 M C 2.242 178.522 176.300 -0.033 0.000 1.063 742 M CA 1.364 56.656 55.300 -0.013 0.000 1.114 742 M CB -1.529 31.064 32.600 -0.011 0.000 1.387 742 M HN 0.465 nan 8.290 nan 0.000 0.420 743 A N -0.444 122.341 122.820 -0.057 0.000 2.206 743 A HA 0.382 4.708 4.320 0.010 0.000 0.211 743 A C 1.547 179.081 177.584 -0.084 0.000 1.158 743 A CA 0.853 52.846 52.037 -0.074 0.000 0.761 743 A CB -0.845 18.095 19.000 -0.099 0.000 0.801 743 A HN 0.649 nan 8.150 nan 0.000 0.473 744 G N -0.285 108.468 108.800 -0.079 0.000 2.256 744 G HA2 -0.176 3.790 3.960 0.010 0.000 0.272 744 G HA3 -0.176 3.790 3.960 0.010 0.000 0.272 744 G C 0.182 175.005 174.900 -0.129 0.000 1.076 744 G CA 0.536 45.590 45.100 -0.076 0.000 0.882 744 G HN 0.953 nan 8.290 nan 0.000 0.497 745 S N -0.567 115.005 115.700 -0.214 0.000 2.562 745 S HA 0.724 5.201 4.470 0.010 0.000 0.275 745 S C 0.466 174.852 174.600 -0.357 0.000 1.281 745 S CA -0.755 57.238 58.200 -0.344 0.000 1.045 745 S CB 0.383 63.242 63.200 -0.568 0.000 0.962 745 S HN 0.378 nan 8.310 nan 0.000 0.503 746 I N 4.189 124.552 120.570 -0.345 0.000 2.420 746 I HA 0.379 4.555 4.170 0.010 0.000 0.282 746 I C 1.233 176.977 176.117 -0.622 0.000 1.019 746 I CA 0.157 61.238 61.300 -0.365 0.000 1.130 746 I CB 0.260 38.134 38.000 -0.211 0.000 1.262 746 I HN 1.016 nan 8.210 nan 0.000 0.454 747 G N 4.916 113.076 108.800 -1.066 0.000 2.199 747 G HA2 -0.214 3.752 3.960 0.010 0.000 0.254 747 G HA3 -0.214 3.752 3.960 0.010 0.000 0.254 747 G C 0.822 175.327 174.900 -0.657 0.000 0.982 747 G CA 0.015 44.297 45.100 -1.364 0.000 0.632 747 G HN 0.894 nan 8.290 nan 0.000 0.529 748 G N -0.082 108.329 108.800 -0.649 0.000 4.178 748 G HA2 0.486 4.452 3.960 0.010 0.000 0.287 748 G HA3 0.486 4.452 3.960 0.010 0.000 0.287 748 G C 0.037 174.634 174.900 -0.505 0.000 1.293 748 G CA -0.459 44.373 45.100 -0.448 0.000 1.393 748 G HN 0.394 nan 8.290 nan 0.000 0.623 749 Y N 1.535 121.742 120.300 -0.156 0.000 2.880 749 Y HA 0.250 4.806 4.550 0.011 0.000 0.386 749 Y C 0.692 176.588 175.900 -0.006 0.000 1.172 749 Y CA -0.894 57.169 58.100 -0.062 0.000 1.770 749 Y CB -0.295 38.152 38.460 -0.022 0.000 1.809 749 Y HN 0.589 nan 8.280 nan 0.000 0.472 750 N N -1.922 116.805 118.700 0.045 0.000 2.934 750 N HA 0.649 5.395 4.740 0.010 0.000 0.253 750 N C 0.088 175.616 175.510 0.031 0.000 1.466 750 N CA -0.504 52.582 53.050 0.059 0.000 0.858 750 N CB 0.732 39.258 38.487 0.064 0.000 1.459 750 N HN -0.045 nan 8.380 nan 0.000 0.532 751 A N -0.307 122.550 122.820 0.061 0.000 1.850 751 A HA 0.061 4.387 4.320 0.010 0.000 0.212 751 A C 0.821 178.477 177.584 0.119 0.000 1.208 751 A CA 1.629 53.697 52.037 0.051 0.000 0.609 751 A CB -0.990 18.024 19.000 0.024 0.000 0.860 751 A HN 0.981 nan 8.150 nan 0.000 0.448 752 H N -4.716 114.335 119.070 -0.030 0.000 3.237 752 H HA 0.661 5.224 4.556 0.011 0.000 0.224 752 H C 0.804 176.108 175.328 -0.041 0.000 1.370 752 H CA 0.087 56.112 56.048 -0.038 0.000 1.112 752 H CB -0.115 29.627 29.762 -0.034 0.000 2.482 752 H HN 0.270 nan 8.280 nan 0.000 0.561 753 A N 1.350 124.147 122.820 -0.038 0.000 1.958 753 A HA -0.190 4.136 4.320 0.010 0.000 0.221 753 A C 2.584 180.075 177.584 -0.156 0.000 1.178 753 A CA 2.106 54.074 52.037 -0.114 0.000 0.642 753 A CB -0.952 18.020 19.000 -0.047 0.000 0.816 753 A HN 0.760 nan 8.150 nan 0.000 0.453 754 A N -0.125 122.627 122.820 -0.113 0.000 1.978 754 A HA -0.232 4.094 4.320 0.010 0.000 0.220 754 A C 1.957 179.454 177.584 -0.146 0.000 1.170 754 A CA 1.906 53.866 52.037 -0.129 0.000 0.636 754 A CB -0.629 18.320 19.000 -0.085 0.000 0.810 754 A HN 0.564 nan 8.150 nan 0.000 0.448 755 N N -0.192 118.419 118.700 -0.149 0.000 2.084 755 N HA -0.107 4.639 4.740 0.010 0.000 0.190 755 N C 1.498 176.902 175.510 -0.177 0.000 1.030 755 N CA 1.555 54.522 53.050 -0.139 0.000 0.849 755 N CB -0.386 38.030 38.487 -0.117 0.000 1.012 755 N HN 0.449 nan 8.380 nan 0.000 0.423 756 I N 0.254 120.671 120.570 -0.255 0.000 2.286 756 I HA -0.154 4.022 4.170 0.010 0.000 0.245 756 I C 2.212 178.232 176.117 -0.161 0.000 1.104 756 I CA 0.508 61.692 61.300 -0.193 0.000 1.397 756 I CB -0.428 37.448 38.000 -0.207 0.000 1.072 756 I HN -0.123 nan 8.210 nan 0.000 0.417 757 V N 0.225 120.005 119.914 -0.223 0.000 2.287 757 V HA -0.329 3.797 4.120 0.010 0.000 0.248 757 V C 2.462 178.307 176.094 -0.415 0.000 1.053 757 V CA 2.548 64.626 62.300 -0.370 0.000 1.027 757 V CB -1.146 30.392 31.823 -0.476 0.000 0.646 757 V HN 0.472 nan 8.190 nan 0.000 0.447 758 T N 0.251 114.641 114.554 -0.272 0.000 2.746 758 T HA -0.132 4.224 4.350 0.010 0.000 0.267 758 T C 2.059 176.739 174.700 -0.033 0.000 1.039 758 T CA 1.547 63.557 62.100 -0.151 0.000 1.142 758 T CB -0.433 68.376 68.868 -0.098 0.000 0.866 758 T HN 0.573 nan 8.240 nan 0.000 0.444 759 A N 1.225 124.021 122.820 -0.040 0.000 1.877 759 A HA -0.011 4.315 4.320 0.010 0.000 0.216 759 A C 2.296 179.903 177.584 0.039 0.000 1.186 759 A CA 1.222 53.259 52.037 -0.001 0.000 0.620 759 A CB -0.766 18.223 19.000 -0.018 0.000 0.822 759 A HN 0.519 nan 8.150 nan 0.000 0.443 760 I N -1.933 118.667 120.570 0.051 0.000 2.252 760 I HA -0.234 3.942 4.170 0.010 0.000 0.245 760 I C 2.367 178.604 176.117 0.200 0.000 1.102 760 I CA 1.139 62.502 61.300 0.105 0.000 1.385 760 I CB -0.439 37.624 38.000 0.105 0.000 1.064 760 I HN 0.321 nan 8.210 nan 0.000 0.414 761 Y N 0.970 121.255 120.300 -0.025 0.000 2.128 761 Y HA -0.210 4.345 4.550 0.008 0.000 0.284 761 Y C 2.481 178.374 175.900 -0.011 0.000 1.154 761 Y CA 1.096 59.185 58.100 -0.018 0.000 1.149 761 Y CB -0.722 37.729 38.460 -0.016 0.000 0.976 761 Y HN 0.097 nan 8.280 nan 0.000 0.505 762 I N -0.782 119.883 120.570 0.159 0.000 2.226 762 I HA -0.308 3.868 4.170 0.010 0.000 0.245 762 I C 2.539 178.688 176.117 0.053 0.000 1.100 762 I CA 1.195 62.546 61.300 0.085 0.000 1.374 762 I CB -0.686 37.352 38.000 0.063 0.000 1.057 762 I HN 0.131 nan 8.210 nan 0.000 0.413 763 A N -0.200 122.650 122.820 0.051 0.000 1.933 763 A HA -0.205 4.121 4.320 0.010 0.000 0.218 763 A C 2.094 179.688 177.584 0.016 0.000 1.175 763 A CA 1.584 53.640 52.037 0.031 0.000 0.628 763 A CB -0.916 18.102 19.000 0.030 0.000 0.814 763 A HN 0.580 nan 8.150 nan 0.000 0.444 764 C N -0.776 118.531 119.300 0.011 0.000 2.693 764 C HA 0.498 4.965 4.460 0.010 0.000 0.286 764 C C 1.727 176.688 174.990 -0.048 0.000 1.277 764 C CA -0.192 58.812 59.018 -0.023 0.000 1.705 764 C CB -1.218 26.498 27.740 -0.040 0.000 1.879 764 C HN 1.065 nan 8.230 nan 0.000 0.607 765 G N 1.440 110.223 108.800 -0.029 0.000 2.221 765 G HA2 -0.189 3.777 3.960 0.010 0.000 0.265 765 G HA3 -0.189 3.777 3.960 0.010 0.000 0.265 765 G C 0.011 174.865 174.900 -0.077 0.000 1.041 765 G CA 0.094 45.172 45.100 -0.036 0.000 0.807 765 G HN 0.523 nan 8.290 nan 0.000 0.502 766 Q N -0.121 119.603 119.800 -0.127 0.000 2.222 766 Q HA 0.374 4.720 4.340 0.010 0.000 0.211 766 Q C -0.034 175.910 176.000 -0.093 0.000 1.013 766 Q CA -0.619 55.038 55.803 -0.244 0.000 0.993 766 Q CB 0.540 28.853 28.738 -0.709 0.000 1.151 766 Q HN 0.315 nan 8.270 nan 0.000 0.544 767 D N 0.081 120.436 120.400 -0.074 0.000 2.393 767 D HA 0.244 4.890 4.640 0.010 0.000 0.232 767 D C 0.410 176.810 176.300 0.167 0.000 1.192 767 D CA -0.094 53.929 54.000 0.039 0.000 0.882 767 D CB 0.867 41.685 40.800 0.029 0.000 1.038 767 D HN 0.519 nan 8.370 nan 0.000 0.499 768 A N 3.888 126.805 122.820 0.162 0.000 2.024 768 A HA -0.121 4.206 4.320 0.010 0.000 0.220 768 A C 2.071 179.727 177.584 0.119 0.000 1.164 768 A CA 1.702 53.849 52.037 0.185 0.000 0.643 768 A CB -0.300 18.765 19.000 0.108 0.000 0.806 768 A HN 0.620 nan 8.150 nan 0.000 0.451 769 A N -0.938 121.936 122.820 0.090 0.000 2.125 769 A HA -0.153 4.174 4.320 0.010 0.000 0.219 769 A C 1.914 179.540 177.584 0.069 0.000 1.156 769 A CA 1.345 53.418 52.037 0.060 0.000 0.671 769 A CB -0.420 18.608 19.000 0.047 0.000 0.794 769 A HN 0.660 nan 8.150 nan 0.000 0.459 770 Q N 0.181 120.054 119.800 0.121 0.000 2.482 770 Q HA -0.107 4.239 4.340 0.010 0.000 0.209 770 Q C 1.314 177.374 176.000 0.100 0.000 0.961 770 Q CA 0.600 56.485 55.803 0.137 0.000 0.945 770 Q CB -0.108 28.746 28.738 0.193 0.000 1.012 770 Q HN 0.900 nan 8.270 nan 0.000 0.515 771 N N -0.506 118.204 118.700 0.016 0.000 2.381 771 N HA -0.123 4.623 4.740 0.010 0.000 0.182 771 N C 1.429 176.899 175.510 -0.066 0.000 1.025 771 N CA 0.811 53.786 53.050 -0.126 0.000 0.888 771 N CB -0.581 37.796 38.487 -0.183 0.000 0.965 771 N HN 0.013 nan 8.380 nan 0.000 0.438 772 V N 0.657 120.559 119.914 -0.019 0.000 2.231 772 V HA -0.181 3.945 4.120 0.010 0.000 0.248 772 V C 2.461 178.551 176.094 -0.007 0.000 1.054 772 V CA 2.342 64.633 62.300 -0.015 0.000 1.015 772 V CB -1.179 30.644 31.823 0.001 0.000 0.638 772 V HN 0.613 nan 8.190 nan 0.000 0.444 773 G N -2.061 106.751 108.800 0.020 0.000 2.595 773 G HA2 -0.082 3.884 3.960 0.010 0.000 0.213 773 G HA3 -0.082 3.884 3.960 0.010 0.000 0.213 773 G C 1.702 176.633 174.900 0.052 0.000 1.141 773 G CA 0.716 45.841 45.100 0.042 0.000 0.806 773 G HN 0.473 nan 8.290 nan 0.000 0.530 774 S N 1.118 116.841 115.700 0.039 0.000 2.442 774 S HA -0.061 4.415 4.470 0.010 0.000 0.236 774 S C 2.445 177.033 174.600 -0.019 0.000 1.007 774 S CA 1.099 59.321 58.200 0.037 0.000 0.965 774 S CB -0.053 63.185 63.200 0.062 0.000 0.773 774 S HN 0.308 nan 8.310 nan 0.000 0.504 775 S N 1.741 117.410 115.700 -0.051 0.000 2.561 775 S HA 0.112 4.588 4.470 0.010 0.000 0.225 775 S C 0.478 175.086 174.600 0.013 0.000 0.977 775 S CA -0.136 58.030 58.200 -0.056 0.000 0.926 775 S CB -0.211 62.938 63.200 -0.085 0.000 0.769 775 S HN 0.452 nan 8.310 nan 0.000 0.533 776 N N 1.726 120.471 118.700 0.075 0.000 2.357 776 N HA 0.078 4.825 4.740 0.010 0.000 0.257 776 N C -0.480 175.195 175.510 0.274 0.000 1.250 776 N CA 0.434 53.595 53.050 0.185 0.000 0.862 776 N CB 0.367 39.074 38.487 0.366 0.000 1.066 776 N HN 0.283 nan 8.380 nan 0.000 0.468 777 C N 3.554 123.039 119.300 0.308 0.000 3.247 777 C HA 0.550 5.016 4.460 0.010 0.000 0.375 777 C C -1.033 174.165 174.990 0.347 0.000 1.102 777 C CA -0.980 58.219 59.018 0.301 0.000 1.227 777 C CB 0.455 28.275 27.740 0.133 0.000 1.586 777 C HN 0.760 nan 8.230 nan 0.000 0.544 778 I N 4.871 125.660 120.570 0.365 0.000 2.418 778 I HA 0.536 4.712 4.170 0.010 0.000 0.287 778 I C -0.206 176.011 176.117 0.166 0.000 1.008 778 I CA 0.323 61.815 61.300 0.320 0.000 1.104 778 I CB 1.802 40.023 38.000 0.368 0.000 1.264 778 I HN 0.766 nan 8.210 nan 0.000 0.438 779 T N 8.265 122.899 114.554 0.133 0.000 2.767 779 T HA 0.556 4.912 4.350 0.010 0.000 0.284 779 T C -0.365 174.370 174.700 0.057 0.000 0.973 779 T CA -0.319 61.824 62.100 0.070 0.000 0.996 779 T CB 0.804 69.709 68.868 0.060 0.000 0.927 779 T HN 0.361 nan 8.240 nan 0.000 0.456 780 L N 3.857 125.095 121.223 0.025 0.000 2.365 780 L HA 0.673 5.019 4.340 0.010 0.000 0.273 780 L C -0.343 176.527 176.870 0.001 0.000 1.000 780 L CA -0.804 54.056 54.840 0.034 0.000 0.819 780 L CB 1.941 44.037 42.059 0.062 0.000 1.284 780 L HN 0.425 nan 8.230 nan 0.000 0.418 781 M N 2.631 122.252 119.600 0.036 0.000 2.457 781 M HA 0.504 4.990 4.480 0.010 0.000 0.300 781 M C -1.069 175.292 176.300 0.101 0.000 1.141 781 M CA -0.470 54.852 55.300 0.036 0.000 0.901 781 M CB 2.989 35.600 32.600 0.019 0.000 1.687 781 M HN 0.532 nan 8.290 nan 0.000 0.449 782 E N 1.300 121.596 120.200 0.160 0.000 2.343 782 E HA 0.667 5.023 4.350 0.010 0.000 0.278 782 E C -1.481 175.200 176.600 0.134 0.000 0.910 782 E CA -0.695 55.801 56.400 0.159 0.000 0.757 782 E CB 2.182 32.016 29.700 0.223 0.000 1.218 782 E HN 0.817 nan 8.360 nan 0.000 0.435 783 A N 2.541 125.408 122.820 0.079 0.000 2.492 783 A HA 0.423 4.749 4.320 0.010 0.000 0.254 783 A C -0.109 177.507 177.584 0.054 0.000 1.091 783 A CA 0.270 52.342 52.037 0.058 0.000 0.768 783 A CB 0.686 19.708 19.000 0.036 0.000 1.028 783 A HN 0.391 nan 8.150 nan 0.000 0.498 784 S N 1.462 117.196 115.700 0.057 0.000 2.634 784 S HA 0.866 5.342 4.470 0.010 0.000 0.296 784 S C 0.002 174.618 174.600 0.027 0.000 1.104 784 S CA 0.624 58.847 58.200 0.039 0.000 0.920 784 S CB 1.298 64.541 63.200 0.072 0.000 1.111 784 S HN 2.734 nan 8.310 nan 0.000 0.493 785 G N 2.942 111.749 108.800 0.012 0.000 2.661 785 G HA2 -0.074 3.893 3.960 0.010 0.000 0.685 785 G HA3 -0.074 3.893 3.960 0.010 0.000 0.685 785 G C -2.323 172.580 174.900 0.005 0.000 1.298 785 G CA -0.267 44.839 45.100 0.011 0.000 0.855 785 G HN 0.605 nan 8.290 nan 0.000 0.560 786 P HA -0.026 nan 4.420 nan 0.000 0.216 786 P C 1.644 178.946 177.300 0.004 0.000 1.153 786 P CA 2.779 65.880 63.100 0.003 0.000 0.858 786 P CB -0.022 31.680 31.700 0.004 0.000 0.789 787 T N -6.049 108.509 114.554 0.007 0.000 3.252 787 T HA 0.266 4.622 4.350 0.010 0.000 0.286 787 T C 0.358 175.064 174.700 0.009 0.000 1.013 787 T CA -0.548 61.556 62.100 0.007 0.000 0.914 787 T CB -0.912 67.960 68.868 0.007 0.000 1.131 787 T HN -0.136 nan 8.240 nan 0.000 0.529 788 N N 1.661 120.367 118.700 0.011 0.000 2.714 788 N HA -0.152 4.594 4.740 0.010 0.000 0.250 788 N C 0.394 175.916 175.510 0.020 0.000 1.117 788 N CA 1.234 54.293 53.050 0.015 0.000 0.719 788 N CB -1.165 37.330 38.487 0.013 0.000 1.081 788 N HN 0.767 nan 8.380 nan 0.000 0.557 789 E N -0.817 119.395 120.200 0.020 0.000 2.489 789 E HA 0.065 4.421 4.350 0.010 0.000 0.204 789 E C -0.350 176.266 176.600 0.026 0.000 1.006 789 E CA -0.137 56.276 56.400 0.021 0.000 0.936 789 E CB 0.444 30.154 29.700 0.016 0.000 1.002 789 E HN 0.308 nan 8.360 nan 0.000 0.488 790 D N 0.930 121.350 120.400 0.033 0.000 2.294 790 D HA 0.194 4.841 4.640 0.010 0.000 0.250 790 D C -0.566 175.770 176.300 0.059 0.000 1.058 790 D CA -0.409 53.616 54.000 0.042 0.000 0.950 790 D CB 1.978 42.804 40.800 0.044 0.000 1.158 790 D HN -0.057 nan 8.370 nan 0.000 0.453 791 L N 2.514 123.774 121.223 0.062 0.000 2.276 791 L HA 0.238 4.584 4.340 0.010 0.000 0.286 791 L C -1.295 175.639 176.870 0.106 0.000 1.024 791 L CA -0.726 54.157 54.840 0.072 0.000 0.826 791 L CB 0.692 42.772 42.059 0.036 0.000 1.211 791 L HN 0.226 nan 8.230 nan 0.000 0.422 792 Y N 6.240 126.547 120.300 0.012 0.000 2.313 792 Y HA 0.608 5.160 4.550 0.003 0.000 0.332 792 Y C -0.775 175.135 175.900 0.016 0.000 1.071 792 Y CA -0.587 57.520 58.100 0.013 0.000 1.169 792 Y CB 0.975 39.441 38.460 0.010 0.000 1.192 792 Y HN 0.652 nan 8.280 nan 0.000 0.487 793 I N 5.808 125.957 120.570 -0.702 0.000 2.730 793 I HA 0.632 4.808 4.170 0.010 0.000 0.298 793 I C -1.449 174.243 176.117 -0.708 0.000 1.089 793 I CA -0.405 60.568 61.300 -0.544 0.000 1.041 793 I CB 1.804 39.669 38.000 -0.225 0.000 1.235 793 I HN 0.765 nan 8.210 nan 0.000 0.423 794 S N 5.736 121.179 115.700 -0.428 0.000 2.546 794 S HA 0.698 5.174 4.470 0.010 0.000 0.274 794 S C -1.390 173.154 174.600 -0.094 0.000 1.121 794 S CA -0.640 57.411 58.200 -0.249 0.000 0.887 794 S CB 1.549 64.653 63.200 -0.159 0.000 1.094 794 S HN 0.708 nan 8.310 nan 0.000 0.474 795 C N 2.219 121.490 119.300 -0.049 0.000 2.431 795 C HA 0.825 5.292 4.460 0.010 0.000 0.321 795 C C -0.213 174.782 174.990 0.009 0.000 1.202 795 C CA -0.331 58.685 59.018 -0.003 0.000 1.398 795 C CB 1.220 28.958 27.740 -0.004 0.000 2.047 795 C HN 0.971 nan 8.230 nan 0.000 0.465 796 T N 4.920 119.495 114.554 0.034 0.000 2.786 796 T HA 0.543 4.899 4.350 0.010 0.000 0.283 796 T C -0.442 174.281 174.700 0.038 0.000 0.992 796 T CA -0.227 61.880 62.100 0.011 0.000 0.954 796 T CB 0.756 69.613 68.868 -0.018 0.000 0.934 796 T HN 0.561 nan 8.240 nan 0.000 0.440 797 M N 5.135 124.744 119.600 0.016 0.000 2.018 797 M HA 0.288 4.774 4.480 0.010 0.000 0.311 797 M C -1.986 174.312 176.300 -0.004 0.000 0.928 797 M CA -2.161 53.167 55.300 0.046 0.000 0.911 797 M CB 2.466 35.094 32.600 0.046 0.000 1.447 797 M HN 0.235 nan 8.290 nan 0.000 0.407 798 P HA 0.008 nan 4.420 nan 0.000 0.241 798 P C 0.121 177.406 177.300 -0.025 0.000 1.191 798 P CA 0.643 63.687 63.100 -0.094 0.000 0.771 798 P CB 0.209 31.754 31.700 -0.258 0.000 0.929 799 S N -1.054 114.668 115.700 0.036 0.000 2.472 799 S HA 0.363 4.840 4.470 0.010 0.000 0.191 799 S C -0.216 174.426 174.600 0.070 0.000 1.244 799 S CA -0.659 57.571 58.200 0.050 0.000 1.227 799 S CB -1.200 62.042 63.200 0.070 0.000 1.381 799 S HN -0.104 nan 8.310 nan 0.000 0.394 800 I N 2.250 122.859 120.570 0.066 0.000 2.363 800 I HA 0.200 4.377 4.170 0.010 0.000 0.292 800 I C 0.161 176.338 176.117 0.101 0.000 1.075 800 I CA 0.013 61.376 61.300 0.105 0.000 1.333 800 I CB 0.521 38.575 38.000 0.089 0.000 1.415 800 I HN 0.418 nan 8.210 nan 0.000 0.502 801 E N 7.505 127.791 120.200 0.144 0.000 2.044 801 E HA 0.583 4.939 4.350 0.010 0.000 0.282 801 E C -0.674 175.934 176.600 0.013 0.000 1.031 801 E CA -0.139 56.312 56.400 0.084 0.000 0.824 801 E CB 1.502 31.264 29.700 0.103 0.000 1.076 801 E HN 0.474 nan 8.360 nan 0.000 0.395 802 I N 1.497 122.034 120.570 -0.055 0.000 3.004 802 I HA 0.696 4.872 4.170 0.010 0.000 0.305 802 I C -0.874 175.165 176.117 -0.130 0.000 1.312 802 I CA -0.522 60.678 61.300 -0.167 0.000 0.992 802 I CB 2.180 40.097 38.000 -0.139 0.000 1.282 802 I HN 0.554 nan 8.210 nan 0.000 0.449 803 G N 0.680 109.384 108.800 -0.161 0.000 2.646 803 G HA2 0.449 4.415 3.960 0.010 0.000 0.291 803 G HA3 0.449 4.415 3.960 0.010 0.000 0.291 803 G C -0.460 174.366 174.900 -0.124 0.000 1.445 803 G CA 0.232 45.257 45.100 -0.124 0.000 0.814 803 G HN 0.610 nan 8.290 nan 0.000 0.495 804 T N -2.676 111.814 114.554 -0.106 0.000 3.084 804 T HA 0.492 4.848 4.350 0.010 0.000 0.270 804 T C 0.014 174.663 174.700 -0.084 0.000 1.008 804 T CA -0.034 62.011 62.100 -0.091 0.000 0.900 804 T CB 0.296 69.118 68.868 -0.077 0.000 1.084 804 T HN 0.641 nan 8.240 nan 0.000 0.538 805 V N 0.677 120.535 119.914 -0.094 0.000 2.841 805 V HA 0.830 4.956 4.120 0.010 0.000 0.310 805 V C 0.605 176.654 176.094 -0.075 0.000 1.090 805 V CA -0.034 62.215 62.300 -0.084 0.000 0.930 805 V CB 1.041 32.798 31.823 -0.111 0.000 1.014 805 V HN 0.871 nan 8.190 nan 0.000 0.425 806 G N 2.313 111.080 108.800 -0.054 0.000 2.730 806 G HA2 0.432 4.398 3.960 0.010 0.000 0.686 806 G HA3 0.432 4.398 3.960 0.010 0.000 0.686 806 G C 0.535 175.412 174.900 -0.039 0.000 1.343 806 G CA -0.109 44.966 45.100 -0.042 0.000 0.826 806 G HN 2.421 nan 8.290 nan 0.000 0.582 807 G N -0.129 108.655 108.800 -0.026 0.000 2.611 807 G HA2 0.142 4.109 3.960 0.010 0.000 0.301 807 G HA3 0.142 4.109 3.960 0.010 0.000 0.301 807 G C 1.995 176.885 174.900 -0.017 0.000 1.233 807 G CA 2.030 47.118 45.100 -0.020 0.000 0.993 807 G HN 2.522 nan 8.290 nan 0.000 0.553 808 G N -0.588 108.201 108.800 -0.019 0.000 2.509 808 G HA2 0.150 4.116 3.960 0.010 0.000 0.218 808 G HA3 0.150 4.116 3.960 0.010 0.000 0.218 808 G C 1.870 176.757 174.900 -0.022 0.000 1.124 808 G CA 2.319 47.412 45.100 -0.011 0.000 0.776 808 G HN 1.964 nan 8.290 nan 0.000 0.547 809 T N -1.656 112.875 114.554 -0.039 0.000 3.163 809 T HA 0.011 4.367 4.350 0.010 0.000 0.260 809 T C 1.791 176.470 174.700 -0.036 0.000 1.156 809 T CA 0.837 62.911 62.100 -0.044 0.000 1.072 809 T CB -0.206 68.626 68.868 -0.060 0.000 0.937 809 T HN 0.109 nan 8.240 nan 0.000 0.528 810 N N 0.795 119.478 118.700 -0.029 0.000 2.422 810 N HA 0.242 4.988 4.740 0.010 0.000 0.181 810 N C 0.286 175.776 175.510 -0.033 0.000 1.080 810 N CA 0.141 53.175 53.050 -0.028 0.000 0.893 810 N CB -0.128 38.346 38.487 -0.021 0.000 0.973 810 N HN 0.508 nan 8.380 nan 0.000 0.456 811 L N 0.800 122.007 121.223 -0.027 0.000 2.395 811 L HA 0.209 4.556 4.340 0.010 0.000 0.269 811 L C 1.732 178.571 176.870 -0.052 0.000 1.133 811 L CA -0.440 54.377 54.840 -0.039 0.000 0.812 811 L CB 1.058 43.118 42.059 0.003 0.000 1.125 811 L HN -0.084 nan 8.230 nan 0.000 0.452 812 L N 2.077 123.248 121.223 -0.087 0.000 2.017 812 L HA -0.119 4.227 4.340 0.010 0.000 0.208 812 L C -0.396 176.440 176.870 -0.058 0.000 1.073 812 L CA 1.423 56.215 54.840 -0.080 0.000 0.745 812 L CB -1.514 40.480 42.059 -0.110 0.000 0.894 812 L HN 0.595 nan 8.230 nan 0.000 0.432 813 P HA -0.163 nan 4.420 nan 0.000 0.217 813 P C 1.437 178.726 177.300 -0.017 0.000 1.150 813 P CA 1.086 64.168 63.100 -0.030 0.000 0.832 813 P CB 0.074 31.765 31.700 -0.015 0.000 0.787 814 Q N -0.473 119.320 119.800 -0.013 0.000 2.124 814 Q HA -0.157 4.189 4.340 0.010 0.000 0.202 814 Q C 2.279 178.268 176.000 -0.020 0.000 0.977 814 Q CA 1.504 57.299 55.803 -0.012 0.000 0.850 814 Q CB -0.826 27.905 28.738 -0.012 0.000 0.901 814 Q HN 0.401 nan 8.270 nan 0.000 0.429 815 Q N -0.581 119.204 119.800 -0.026 0.000 2.170 815 Q HA -0.083 4.264 4.340 0.010 0.000 0.203 815 Q C 2.015 178.004 176.000 -0.019 0.000 0.976 815 Q CA 1.078 56.865 55.803 -0.026 0.000 0.858 815 Q CB -0.185 28.534 28.738 -0.030 0.000 0.907 815 Q HN 0.428 nan 8.270 nan 0.000 0.433 816 A N 0.422 123.231 122.820 -0.018 0.000 1.902 816 A HA -0.202 4.124 4.320 0.010 0.000 0.217 816 A C 2.313 179.895 177.584 -0.003 0.000 1.181 816 A CA 1.347 53.377 52.037 -0.012 0.000 0.623 816 A CB -0.919 18.073 19.000 -0.014 0.000 0.818 816 A HN 0.483 nan 8.150 nan 0.000 0.443 817 C N -0.892 118.406 119.300 -0.002 0.000 2.440 817 C HA -0.001 4.465 4.460 0.010 0.000 0.278 817 C C 2.629 177.621 174.990 0.004 0.000 1.295 817 C CA 0.903 59.923 59.018 0.004 0.000 1.738 817 C CB -1.501 26.241 27.740 0.004 0.000 1.987 817 C HN 0.620 nan 8.230 nan 0.000 0.492 818 L N 0.164 121.383 121.223 -0.007 0.000 2.093 818 L HA -0.203 4.143 4.340 0.010 0.000 0.208 818 L C 2.788 179.662 176.870 0.006 0.000 1.085 818 L CA 1.450 56.284 54.840 -0.010 0.000 0.755 818 L CB -0.669 41.375 42.059 -0.025 0.000 0.904 818 L HN 0.445 nan 8.230 nan 0.000 0.435 819 Q N -0.695 119.109 119.800 0.006 0.000 2.119 819 Q HA -0.237 4.109 4.340 0.010 0.000 0.201 819 Q C 2.284 178.301 176.000 0.030 0.000 0.972 819 Q CA 1.440 57.252 55.803 0.014 0.000 0.847 819 Q CB -0.121 28.620 28.738 0.005 0.000 0.903 819 Q HN 0.499 nan 8.270 nan 0.000 0.433 820 M N 0.326 119.945 119.600 0.030 0.000 2.149 820 M HA -0.187 4.300 4.480 0.010 0.000 0.261 820 M C 1.431 177.781 176.300 0.083 0.000 1.064 820 M CA 1.434 56.761 55.300 0.044 0.000 1.102 820 M CB 0.155 32.777 32.600 0.038 0.000 1.369 820 M HN 0.200 nan 8.290 nan 0.000 0.408 821 L N -0.930 120.348 121.223 0.091 0.000 2.509 821 L HA 0.191 4.537 4.340 0.010 0.000 0.222 821 L C 1.290 178.272 176.870 0.187 0.000 1.123 821 L CA 0.427 55.364 54.840 0.161 0.000 0.856 821 L CB -0.290 41.804 42.059 0.059 0.000 0.985 821 L HN 0.636 nan 8.230 nan 0.000 0.456 822 G N 0.824 109.687 108.800 0.106 0.000 2.147 822 G HA2 -0.254 3.712 3.960 0.010 0.000 0.244 822 G HA3 -0.254 3.712 3.960 0.010 0.000 0.244 822 G C 0.560 175.501 174.900 0.068 0.000 1.005 822 G CA 0.370 45.523 45.100 0.090 0.000 0.713 822 G HN 0.344 nan 8.290 nan 0.000 0.515 823 V N -3.284 116.653 119.914 0.038 0.000 3.166 823 V HA 0.488 4.614 4.120 0.010 0.000 0.332 823 V C 0.679 176.765 176.094 -0.013 0.000 1.434 823 V CA 0.273 62.577 62.300 0.008 0.000 1.121 823 V CB 0.872 32.685 31.823 -0.017 0.000 1.062 823 V HN 0.402 nan 8.190 nan 0.000 0.489 824 Q N 2.129 121.924 119.800 -0.008 0.000 2.311 824 Q HA 0.462 4.809 4.340 0.010 0.000 0.272 824 Q C 0.768 176.753 176.000 -0.025 0.000 1.012 824 Q CA 1.864 57.655 55.803 -0.020 0.000 0.891 824 Q CB 0.949 29.678 28.738 -0.014 0.000 1.201 824 Q HN 1.139 nan 8.270 nan 0.000 0.391 825 G N 2.658 111.436 108.800 -0.037 0.000 2.698 825 G HA2 -0.186 3.780 3.960 0.010 0.000 0.233 825 G HA3 -0.186 3.780 3.960 0.010 0.000 0.233 825 G C -0.611 174.258 174.900 -0.052 0.000 1.352 825 G CA -0.273 44.802 45.100 -0.042 0.000 0.879 825 G HN 1.038 nan 8.290 nan 0.000 0.567 826 A N -1.210 121.579 122.820 -0.052 0.000 2.425 826 A HA 0.506 4.833 4.320 0.010 0.000 0.249 826 A C 0.870 178.436 177.584 -0.030 0.000 1.084 826 A CA 0.780 52.778 52.037 -0.066 0.000 0.781 826 A CB 0.662 19.626 19.000 -0.060 0.000 1.019 826 A HN 2.281 nan 8.150 nan 0.000 0.490 827 C N 3.839 123.121 119.300 -0.029 0.000 2.227 827 C HA 0.429 4.896 4.460 0.010 0.000 0.333 827 C C 1.380 176.384 174.990 0.023 0.000 1.145 827 C CA -0.946 58.071 59.018 -0.001 0.000 1.643 827 C CB -1.636 26.104 27.740 0.000 0.000 2.185 827 C HN 0.951 nan 8.230 nan 0.000 0.497 828 K N 2.854 123.272 120.400 0.030 0.000 2.032 828 K HA -0.143 4.184 4.320 0.010 0.000 0.209 828 K C 1.687 178.317 176.600 0.050 0.000 1.048 828 K CA 2.321 58.636 56.287 0.047 0.000 0.927 828 K CB -0.270 32.252 32.500 0.037 0.000 0.712 828 K HN 0.832 nan 8.250 nan 0.000 0.441 829 D N -0.391 120.032 120.400 0.037 0.000 2.144 829 D HA -0.140 4.506 4.640 0.010 0.000 0.200 829 D C 0.139 176.463 176.300 0.040 0.000 0.978 829 D CA 0.957 54.978 54.000 0.035 0.000 0.833 829 D CB -0.262 40.555 40.800 0.027 0.000 0.961 829 D HN 0.146 nan 8.370 nan 0.000 0.470 830 N N 0.598 119.323 118.700 0.041 0.000 2.707 830 N HA 0.234 4.980 4.740 0.010 0.000 0.249 830 N C -2.982 172.555 175.510 0.044 0.000 1.299 830 N CA -1.843 51.233 53.050 0.043 0.000 0.769 830 N CB 1.389 39.896 38.487 0.033 0.000 1.236 830 N HN -0.277 nan 8.380 nan 0.000 0.524 831 P HA 0.122 nan 4.420 nan 0.000 0.260 831 P C 0.841 178.155 177.300 0.023 0.000 1.172 831 P CA 1.156 64.296 63.100 0.067 0.000 0.760 831 P CB 0.449 32.273 31.700 0.207 0.000 0.773 832 G N 3.043 111.821 108.800 -0.037 0.000 2.234 832 G HA2 -0.289 3.677 3.960 0.010 0.000 0.235 832 G HA3 -0.289 3.677 3.960 0.010 0.000 0.235 832 G C 1.190 176.077 174.900 -0.023 0.000 0.997 832 G CA 0.415 45.493 45.100 -0.036 0.000 0.623 832 G HN 0.513 nan 8.290 nan 0.000 0.514 833 E N 1.161 121.356 120.200 -0.008 0.000 2.153 833 E HA -0.024 4.333 4.350 0.010 0.000 0.194 833 E C 2.249 178.843 176.600 -0.010 0.000 0.988 833 E CA 1.808 58.207 56.400 -0.001 0.000 0.811 833 E CB -0.256 29.452 29.700 0.013 0.000 0.746 833 E HN 0.513 nan 8.360 nan 0.000 0.466 834 N N -0.006 118.681 118.700 -0.021 0.000 2.142 834 N HA -0.075 4.671 4.740 0.010 0.000 0.186 834 N C 1.536 177.019 175.510 -0.045 0.000 1.023 834 N CA 1.508 54.542 53.050 -0.027 0.000 0.852 834 N CB -0.574 37.893 38.487 -0.033 0.000 0.998 834 N HN 0.271 nan 8.380 nan 0.000 0.424 835 A N 1.199 123.985 122.820 -0.056 0.000 1.933 835 A HA -0.079 4.248 4.320 0.010 0.000 0.218 835 A C 2.246 179.800 177.584 -0.051 0.000 1.175 835 A CA 1.072 53.071 52.037 -0.063 0.000 0.628 835 A CB -0.327 18.631 19.000 -0.070 0.000 0.814 835 A HN 0.211 nan 8.150 nan 0.000 0.444 836 R N -1.262 119.217 120.500 -0.036 0.000 2.075 836 R HA -0.137 4.209 4.340 0.010 0.000 0.232 836 R C 2.482 178.758 176.300 -0.039 0.000 1.126 836 R CA 1.525 57.608 56.100 -0.028 0.000 0.963 836 R CB -0.224 30.068 30.300 -0.013 0.000 0.858 836 R HN 0.608 nan 8.270 nan 0.000 0.435 837 Q N 0.992 120.768 119.800 -0.041 0.000 2.084 837 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 837 Q C 1.870 177.788 176.000 -0.136 0.000 0.978 837 Q CA 1.359 57.122 55.803 -0.066 0.000 0.844 837 Q CB -0.275 28.447 28.738 -0.027 0.000 0.898 837 Q HN 0.212 nan 8.270 nan 0.000 0.426 838 L N 0.073 121.229 121.223 -0.112 0.000 2.083 838 L HA -0.006 4.340 4.340 0.010 0.000 0.209 838 L C 2.048 178.859 176.870 -0.099 0.000 1.083 838 L CA 2.167 56.932 54.840 -0.125 0.000 0.752 838 L CB -1.102 40.899 42.059 -0.097 0.000 0.899 838 L HN 0.259 nan 8.230 nan 0.000 0.433 839 A N -0.570 122.211 122.820 -0.066 0.000 1.902 839 A HA -0.204 4.123 4.320 0.010 0.000 0.217 839 A C 2.435 179.991 177.584 -0.048 0.000 1.181 839 A CA 1.668 53.686 52.037 -0.032 0.000 0.623 839 A CB -0.501 18.488 19.000 -0.018 0.000 0.818 839 A HN 0.482 nan 8.150 nan 0.000 0.443 840 R N -0.663 119.792 120.500 -0.074 0.000 2.092 840 R HA -0.013 4.333 4.340 0.010 0.000 0.231 840 R C 1.957 178.182 176.300 -0.125 0.000 1.119 840 R CA 1.490 57.543 56.100 -0.079 0.000 0.970 840 R CB -0.435 29.825 30.300 -0.067 0.000 0.864 840 R HN 0.578 nan 8.270 nan 0.000 0.440 841 I N 0.041 120.480 120.570 -0.218 0.000 2.226 841 I HA -0.259 3.917 4.170 0.010 0.000 0.245 841 I C 2.219 178.253 176.117 -0.138 0.000 1.100 841 I CA 1.058 62.186 61.300 -0.286 0.000 1.374 841 I CB -0.206 37.533 38.000 -0.435 0.000 1.057 841 I HN -0.019 nan 8.210 nan 0.000 0.413 842 V N 0.069 119.934 119.914 -0.082 0.000 2.295 842 V HA -0.370 3.757 4.120 0.010 0.000 0.246 842 V C 2.601 178.675 176.094 -0.034 0.000 1.049 842 V CA 2.087 64.371 62.300 -0.026 0.000 1.024 842 V CB -0.509 31.342 31.823 0.046 0.000 0.648 842 V HN 0.649 nan 8.190 nan 0.000 0.447 843 C N 0.755 120.037 119.300 -0.031 0.000 2.429 843 C HA -0.084 4.382 4.460 0.010 0.000 0.277 843 C C 2.930 177.902 174.990 -0.029 0.000 1.262 843 C CA 1.003 60.006 59.018 -0.024 0.000 1.733 843 C CB -1.551 26.179 27.740 -0.017 0.000 2.010 843 C HN 0.662 nan 8.230 nan 0.000 0.483 844 G N -0.708 108.070 108.800 -0.036 0.000 2.408 844 G HA2 -0.134 3.832 3.960 0.010 0.000 0.217 844 G HA3 -0.134 3.832 3.960 0.010 0.000 0.217 844 G C 1.761 176.649 174.900 -0.020 0.000 1.150 844 G CA 1.535 46.621 45.100 -0.023 0.000 0.776 844 G HN 0.550 nan 8.290 nan 0.000 0.542 845 T N 0.784 115.318 114.554 -0.032 0.000 2.857 845 T HA -0.047 4.309 4.350 0.010 0.000 0.266 845 T C 2.509 177.183 174.700 -0.044 0.000 1.048 845 T CA 0.894 62.977 62.100 -0.029 0.000 1.139 845 T CB -0.108 68.739 68.868 -0.034 0.000 0.874 845 T HN 0.052 nan 8.240 nan 0.000 0.455 846 V N 1.780 121.661 119.914 -0.054 0.000 2.343 846 V HA -0.195 3.931 4.120 0.010 0.000 0.247 846 V C 2.455 178.526 176.094 -0.038 0.000 1.051 846 V CA 1.824 64.081 62.300 -0.071 0.000 1.036 846 V CB -0.561 31.228 31.823 -0.058 0.000 0.654 846 V HN 0.484 nan 8.190 nan 0.000 0.451 847 M N -0.215 119.371 119.600 -0.024 0.000 2.159 847 M HA -0.168 4.318 4.480 0.010 0.000 0.263 847 M C 2.120 178.418 176.300 -0.004 0.000 1.063 847 M CA 2.148 57.439 55.300 -0.016 0.000 1.110 847 M CB -0.266 32.317 32.600 -0.029 0.000 1.374 847 M HN 0.351 nan 8.290 nan 0.000 0.411 848 A N 0.032 122.851 122.820 -0.002 0.000 1.902 848 A HA -0.053 4.273 4.320 0.010 0.000 0.217 848 A C 2.269 179.873 177.584 0.033 0.000 1.181 848 A CA 1.821 53.865 52.037 0.012 0.000 0.623 848 A CB -1.650 17.357 19.000 0.012 0.000 0.818 848 A HN 0.625 nan 8.150 nan 0.000 0.443 849 G N -0.573 108.242 108.800 0.025 0.000 2.418 849 G HA2 -0.178 3.788 3.960 0.010 0.000 0.217 849 G HA3 -0.178 3.788 3.960 0.010 0.000 0.217 849 G C 1.411 176.454 174.900 0.238 0.000 1.158 849 G CA 0.950 46.106 45.100 0.094 0.000 0.771 849 G HN 0.490 nan 8.290 nan 0.000 0.545 850 E N 0.421 120.702 120.200 0.135 0.000 2.051 850 E HA -0.050 4.307 4.350 0.010 0.000 0.192 850 E C 2.673 179.316 176.600 0.072 0.000 0.991 850 E CA 0.365 56.845 56.400 0.133 0.000 0.799 850 E CB -0.432 29.311 29.700 0.071 0.000 0.748 850 E HN 0.400 nan 8.360 nan 0.000 0.449 851 L N 0.662 121.911 121.223 0.043 0.000 1.990 851 L HA -0.242 4.104 4.340 0.010 0.000 0.213 851 L C 2.747 179.631 176.870 0.023 0.000 1.072 851 L CA 1.452 56.305 54.840 0.021 0.000 0.755 851 L CB -0.420 41.647 42.059 0.012 0.000 0.889 851 L HN 0.124 nan 8.230 nan 0.000 0.432 852 S N -0.476 115.247 115.700 0.040 0.000 2.368 852 S HA -0.175 4.302 4.470 0.010 0.000 0.224 852 S C 1.809 176.409 174.600 0.001 0.000 1.029 852 S CA 1.296 59.514 58.200 0.029 0.000 0.988 852 S CB -0.199 63.028 63.200 0.046 0.000 0.838 852 S HN 0.289 nan 8.310 nan 0.000 0.462 853 L N 1.667 122.882 121.223 -0.013 0.000 2.056 853 L HA 0.073 4.419 4.340 0.010 0.000 0.207 853 L C 2.142 178.961 176.870 -0.085 0.000 1.078 853 L CA 1.831 56.594 54.840 -0.128 0.000 0.749 853 L CB -0.708 41.108 42.059 -0.404 0.000 0.901 853 L HN 0.286 nan 8.230 nan 0.000 0.433 854 M N -0.561 119.013 119.600 -0.043 0.000 2.159 854 M HA -0.117 4.369 4.480 0.010 0.000 0.263 854 M C 2.393 178.681 176.300 -0.021 0.000 1.063 854 M CA 1.651 56.934 55.300 -0.028 0.000 1.110 854 M CB -1.659 30.937 32.600 -0.007 0.000 1.374 854 M HN 0.445 nan 8.290 nan 0.000 0.411 855 A N 0.418 123.229 122.820 -0.015 0.000 1.902 855 A HA 0.026 4.352 4.320 0.010 0.000 0.217 855 A C 2.472 180.046 177.584 -0.017 0.000 1.181 855 A CA 2.058 54.089 52.037 -0.010 0.000 0.623 855 A CB -0.899 18.099 19.000 -0.004 0.000 0.818 855 A HN 0.469 nan 8.150 nan 0.000 0.443 856 A N -0.281 122.524 122.820 -0.026 0.000 1.902 856 A HA -0.050 4.276 4.320 0.010 0.000 0.217 856 A C 2.166 179.730 177.584 -0.033 0.000 1.181 856 A CA 1.529 53.548 52.037 -0.030 0.000 0.623 856 A CB -0.606 18.370 19.000 -0.041 0.000 0.818 856 A HN 0.473 nan 8.150 nan 0.000 0.443 857 L N -0.945 120.253 121.223 -0.041 0.000 2.093 857 L HA -0.155 4.192 4.340 0.010 0.000 0.208 857 L C 2.985 179.840 176.870 -0.024 0.000 1.085 857 L CA 0.982 55.800 54.840 -0.037 0.000 0.755 857 L CB -0.423 41.610 42.059 -0.044 0.000 0.904 857 L HN 0.429 nan 8.230 nan 0.000 0.435 858 A N -0.304 122.505 122.820 -0.019 0.000 2.066 858 A HA 0.010 4.336 4.320 0.010 0.000 0.218 858 A C 2.432 180.010 177.584 -0.010 0.000 1.157 858 A CA 1.317 53.347 52.037 -0.011 0.000 0.670 858 A CB -0.419 18.577 19.000 -0.007 0.000 0.804 858 A HN 0.378 nan 8.150 nan 0.000 0.453 859 A N -1.253 121.560 122.820 -0.011 0.000 2.016 859 A HA 0.455 4.781 4.320 0.010 0.000 0.217 859 A C 1.547 179.125 177.584 -0.010 0.000 1.162 859 A CA 1.487 53.519 52.037 -0.009 0.000 0.662 859 A CB -0.818 18.176 19.000 -0.009 0.000 0.812 859 A HN 2.070 nan 8.150 nan 0.000 0.450 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 860 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925