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 3cct_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNAKHXX XXXXXXLIET HERGVSIRRQ LLSKKLSEPS DATA SEQUENCE SLQYLPYRDY NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT DATA SEQUENCE TEGCLVASTN RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA DATA SEQUENCE WLETSEGFAV IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM DATA SEQUENCE NMISKGTEKA LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV DATA SEQUENCE CEAVIPAKVV REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV DATA SEQUENCE TAIYIACGQD AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG DATA SEQUENCE GTNLLPQQAC LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL DATA SEQUENCE AA 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 458 G C 0.000 175.004 174.900 0.173 0.000 0.946 458 G CA 0.000 45.209 45.100 0.181 0.000 0.502 459 A N 0.014 122.892 122.820 0.096 0.000 2.015 459 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 459 A C 2.033 179.636 177.584 0.031 0.000 1.163 459 A CA 2.321 54.390 52.037 0.054 0.000 0.646 459 A CB -0.449 18.564 19.000 0.021 0.000 0.806 459 A HN 0.495 nan 8.150 nan 0.000 0.448 460 K N -1.124 119.281 120.400 0.008 0.000 2.147 460 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 460 K C 0.242 176.691 176.600 -0.252 0.000 1.049 460 K CA 1.150 57.354 56.287 -0.139 0.000 0.936 460 K CB -0.227 32.143 32.500 -0.217 0.000 0.722 460 K HN 0.453 nan 8.250 nan 0.000 0.446 461 F N 1.302 121.250 119.950 -0.002 0.000 2.696 461 F HA 0.225 4.752 4.527 -0.001 0.000 0.296 461 F C 0.206 176.003 175.800 -0.004 0.000 1.181 461 F CA -0.116 57.882 58.000 -0.003 0.000 1.411 461 F CB 0.145 39.142 39.000 -0.004 0.000 1.014 461 F HN -0.102 nan 8.300 nan 0.000 0.512 462 L N -1.761 119.513 121.223 0.085 0.000 2.194 462 L HA 0.602 4.942 4.340 -0.001 0.000 0.248 462 L C 0.146 177.024 176.870 0.013 0.000 1.071 462 L CA -1.128 53.743 54.840 0.052 0.000 0.901 462 L CB 1.703 43.789 42.059 0.045 0.000 1.497 462 L HN -0.090 nan 8.230 nan 0.000 0.442 463 S N -2.581 113.126 115.700 0.010 0.000 2.726 463 S HA 0.358 4.828 4.470 -0.001 0.000 0.308 463 S C -0.016 174.583 174.600 -0.002 0.000 1.115 463 S CA -0.652 57.547 58.200 -0.001 0.000 0.965 463 S CB 1.828 65.029 63.200 0.001 0.000 1.145 463 S HN 0.561 nan 8.310 nan 0.000 0.532 464 D N 1.342 121.739 120.400 -0.006 0.000 2.092 464 D HA -0.034 4.606 4.640 -0.001 0.000 0.193 464 D C 2.228 178.524 176.300 -0.007 0.000 0.994 464 D CA 2.066 56.061 54.000 -0.008 0.000 0.828 464 D CB -0.926 39.867 40.800 -0.011 0.000 0.963 464 D HN 0.713 nan 8.370 nan 0.000 0.450 465 A N 0.784 123.602 122.820 -0.004 0.000 1.978 465 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 465 A C 2.047 179.633 177.584 0.004 0.000 1.170 465 A CA 1.604 53.639 52.037 -0.002 0.000 0.636 465 A CB -0.492 18.508 19.000 -0.001 0.000 0.810 465 A HN 0.247 nan 8.150 nan 0.000 0.448 466 E N -0.594 119.611 120.200 0.007 0.000 2.112 466 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 466 E C 1.819 178.429 176.600 0.017 0.000 0.979 466 E CA 0.969 57.377 56.400 0.013 0.000 0.814 466 E CB -0.186 29.523 29.700 0.016 0.000 0.762 466 E HN 0.721 nan 8.360 nan 0.000 0.460 467 I N 0.840 121.417 120.570 0.012 0.000 2.353 467 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 467 I C 2.249 178.373 176.117 0.013 0.000 1.119 467 I CA 0.857 62.165 61.300 0.013 0.000 1.417 467 I CB -0.113 37.890 38.000 0.005 0.000 1.078 467 I HN 0.076 nan 8.210 nan 0.000 0.421 468 I N 0.397 120.969 120.570 0.004 0.000 2.286 468 I HA -0.312 3.858 4.170 -0.001 0.000 0.248 468 I C 2.705 178.827 176.117 0.008 0.000 1.115 468 I CA 1.372 62.672 61.300 -0.001 0.000 1.392 468 I CB -0.364 37.629 38.000 -0.011 0.000 1.065 468 I HN 0.354 nan 8.210 nan 0.000 0.418 469 Q N 0.671 120.480 119.800 0.015 0.000 2.170 469 Q HA -0.227 4.112 4.340 -0.001 0.000 0.203 469 Q C 2.247 178.277 176.000 0.050 0.000 0.976 469 Q CA 1.463 57.281 55.803 0.025 0.000 0.858 469 Q CB 0.084 28.837 28.738 0.024 0.000 0.907 469 Q HN 0.379 nan 8.270 nan 0.000 0.433 470 L N -0.416 120.844 121.223 0.062 0.000 2.156 470 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 470 L C 2.129 179.058 176.870 0.098 0.000 1.095 470 L CA 0.908 55.817 54.840 0.116 0.000 0.770 470 L CB -0.189 41.920 42.059 0.083 0.000 0.914 470 L HN 0.047 nan 8.230 nan 0.000 0.439 471 V N -0.657 119.283 119.914 0.043 0.000 2.488 471 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 471 V C 1.918 178.006 176.094 -0.010 0.000 1.046 471 V CA 1.758 64.068 62.300 0.016 0.000 1.053 471 V CB -0.725 31.100 31.823 0.003 0.000 0.679 471 V HN 0.526 nan 8.190 nan 0.000 0.458 472 N N 0.772 119.467 118.700 -0.009 0.000 2.309 472 N HA -0.052 4.688 4.740 -0.001 0.000 0.182 472 N C 1.546 177.026 175.510 -0.050 0.000 1.018 472 N CA 0.990 54.025 53.050 -0.024 0.000 0.876 472 N CB -0.214 38.264 38.487 -0.014 0.000 0.972 472 N HN 0.466 nan 8.380 nan 0.000 0.434 473 A N 0.917 123.705 122.820 -0.054 0.000 2.276 473 A HA 0.043 4.363 4.320 -0.001 0.000 0.212 473 A C 0.041 177.392 177.584 -0.388 0.000 1.230 473 A CA 0.158 52.109 52.037 -0.143 0.000 0.844 473 A CB 0.083 19.076 19.000 -0.011 0.000 0.860 473 A HN 0.053 nan 8.150 nan 0.000 0.486 474 K N 0.644 120.898 120.400 -0.244 0.000 3.125 474 K HA -0.150 4.169 4.320 -0.001 0.000 0.268 474 K C -0.546 175.876 176.600 -0.296 0.000 1.078 474 K CA 0.966 57.115 56.287 -0.230 0.000 0.775 474 K CB -2.479 29.901 32.500 -0.200 0.000 1.253 474 K HN 0.759 nan 8.250 nan 0.000 0.486 485 I N 1.180 121.728 120.570 -0.035 0.000 2.754 485 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 485 I C 0.992 177.074 176.117 -0.057 0.000 1.166 485 I CA 0.387 61.664 61.300 -0.038 0.000 1.417 485 I CB 0.693 38.666 38.000 -0.046 0.000 1.382 485 I HN 0.253 nan 8.210 nan 0.000 0.588 486 E N 1.799 121.976 120.200 -0.038 0.000 2.481 486 E HA 0.055 4.404 4.350 -0.001 0.000 0.198 486 E C -0.016 176.567 176.600 -0.030 0.000 1.027 486 E CA 0.136 56.516 56.400 -0.033 0.000 0.900 486 E CB 0.386 30.086 29.700 -0.000 0.000 0.993 486 E HN 0.591 nan 8.360 nan 0.000 0.482 487 T N -2.023 112.511 114.554 -0.033 0.000 2.886 487 T HA 0.251 4.600 4.350 -0.001 0.000 0.292 487 T C 0.397 175.100 174.700 0.005 0.000 1.012 487 T CA -0.546 61.568 62.100 0.023 0.000 0.982 487 T CB 0.859 69.757 68.868 0.050 0.000 1.018 487 T HN -0.025 nan 8.240 nan 0.000 0.451 488 H N 2.009 121.112 119.070 0.055 0.000 2.321 488 H HA 0.046 4.601 4.556 -0.001 0.000 0.300 488 H C 2.034 177.359 175.328 -0.006 0.000 1.087 488 H CA 2.192 58.268 56.048 0.047 0.000 1.319 488 H CB 0.250 30.090 29.762 0.131 0.000 1.379 488 H HN 0.801 nan 8.280 nan 0.000 0.501 489 E N 0.619 120.939 120.200 0.200 0.000 2.204 489 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 489 E C 2.266 178.939 176.600 0.121 0.000 0.990 489 E CA 0.693 57.192 56.400 0.165 0.000 0.821 489 E CB 0.125 29.970 29.700 0.242 0.000 0.750 489 E HN 0.312 nan 8.360 nan 0.000 0.477 490 R N -0.582 119.962 120.500 0.073 0.000 2.093 490 R HA -0.035 4.305 4.340 -0.001 0.000 0.224 490 R C 2.321 178.609 176.300 -0.019 0.000 1.101 490 R CA 1.014 57.137 56.100 0.038 0.000 0.979 490 R CB -0.305 30.008 30.300 0.022 0.000 0.877 490 R HN 0.246 nan 8.270 nan 0.000 0.441 491 G N 0.274 109.047 108.800 -0.045 0.000 2.440 491 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 491 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 491 G C 1.351 176.188 174.900 -0.105 0.000 1.154 491 G CA 0.969 46.023 45.100 -0.075 0.000 0.767 491 G HN 0.203 nan 8.290 nan 0.000 0.552 492 V N 0.516 120.343 119.914 -0.145 0.000 2.358 492 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 492 V C 2.995 178.938 176.094 -0.252 0.000 1.047 492 V CA 2.149 64.319 62.300 -0.216 0.000 1.035 492 V CB -0.374 31.250 31.823 -0.332 0.000 0.658 492 V HN 0.469 nan 8.190 nan 0.000 0.452 493 S N -0.425 115.152 115.700 -0.205 0.000 2.359 493 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 493 S C 1.928 176.415 174.600 -0.188 0.000 1.035 493 S CA 1.750 59.785 58.200 -0.274 0.000 1.018 493 S CB -0.329 62.842 63.200 -0.048 0.000 0.876 493 S HN 0.502 nan 8.310 nan 0.000 0.448 494 I N 0.698 121.200 120.570 -0.113 0.000 2.394 494 I HA -0.124 4.045 4.170 -0.001 0.000 0.251 494 I C 2.748 178.809 176.117 -0.092 0.000 1.136 494 I CA 1.062 62.312 61.300 -0.084 0.000 1.425 494 I CB -0.294 37.672 38.000 -0.055 0.000 1.079 494 I HN 0.309 nan 8.210 nan 0.000 0.425 495 R N 1.103 121.538 120.500 -0.109 0.000 2.092 495 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 495 R C 2.427 178.659 176.300 -0.113 0.000 1.119 495 R CA 1.221 57.263 56.100 -0.097 0.000 0.970 495 R CB -0.017 30.227 30.300 -0.093 0.000 0.864 495 R HN 0.220 nan 8.270 nan 0.000 0.440 496 R N -0.054 120.345 120.500 -0.167 0.000 2.081 496 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 496 R C 2.439 178.659 176.300 -0.133 0.000 1.131 496 R CA 1.864 57.856 56.100 -0.178 0.000 0.960 496 R CB -0.194 29.928 30.300 -0.296 0.000 0.856 496 R HN 0.381 nan 8.270 nan 0.000 0.436 497 Q N 0.358 120.083 119.800 -0.125 0.000 2.119 497 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 497 Q C 2.195 178.157 176.000 -0.064 0.000 0.972 497 Q CA 1.064 56.815 55.803 -0.087 0.000 0.847 497 Q CB -0.013 28.679 28.738 -0.076 0.000 0.903 497 Q HN 0.363 nan 8.270 nan 0.000 0.433 498 L N 0.153 121.339 121.223 -0.062 0.000 2.093 498 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 498 L C 2.304 179.147 176.870 -0.045 0.000 1.085 498 L CA 0.540 55.352 54.840 -0.047 0.000 0.755 498 L CB -0.323 41.710 42.059 -0.043 0.000 0.904 498 L HN 0.269 nan 8.230 nan 0.000 0.435 499 L N -1.228 119.962 121.223 -0.054 0.000 2.156 499 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 499 L C 2.572 179.416 176.870 -0.044 0.000 1.095 499 L CA 1.503 56.315 54.840 -0.047 0.000 0.770 499 L CB -0.416 41.611 42.059 -0.054 0.000 0.914 499 L HN 0.060 nan 8.230 nan 0.000 0.439 500 S N -0.523 115.146 115.700 -0.052 0.000 2.399 500 S HA -0.199 4.271 4.470 -0.001 0.000 0.231 500 S C 1.948 176.528 174.600 -0.034 0.000 1.022 500 S CA 1.353 59.526 58.200 -0.046 0.000 0.983 500 S CB -0.240 62.927 63.200 -0.055 0.000 0.803 500 S HN 0.577 nan 8.310 nan 0.000 0.480 501 K N 0.401 120.781 120.400 -0.032 0.000 2.280 501 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 501 K C 1.916 178.503 176.600 -0.021 0.000 1.047 501 K CA 1.013 57.285 56.287 -0.025 0.000 0.942 501 K CB -0.021 32.464 32.500 -0.024 0.000 0.739 501 K HN 0.356 nan 8.250 nan 0.000 0.457 502 K N 0.299 120.685 120.400 -0.023 0.000 2.323 502 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 502 K C 0.451 177.041 176.600 -0.016 0.000 1.043 502 K CA 0.078 56.354 56.287 -0.019 0.000 0.997 502 K CB 0.260 32.748 32.500 -0.019 0.000 0.807 502 K HN 0.013 nan 8.250 nan 0.000 0.497 503 L N 1.192 122.404 121.223 -0.018 0.000 2.418 503 L HA 0.071 4.411 4.340 -0.001 0.000 0.265 503 L C 1.721 178.583 176.870 -0.012 0.000 1.143 503 L CA -0.390 54.441 54.840 -0.015 0.000 0.809 503 L CB 1.384 43.433 42.059 -0.017 0.000 1.124 503 L HN 0.103 nan 8.230 nan 0.000 0.456 504 S N 0.682 116.377 115.700 -0.009 0.000 2.371 504 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 504 S C 0.555 175.151 174.600 -0.005 0.000 1.029 504 S CA 0.425 58.621 58.200 -0.006 0.000 0.978 504 S CB -0.257 62.940 63.200 -0.005 0.000 0.833 504 S HN 0.685 nan 8.310 nan 0.000 0.466 505 E N 3.030 123.227 120.200 -0.004 0.000 2.028 505 E HA 0.258 4.608 4.350 -0.001 0.000 0.266 505 E C -2.015 174.580 176.600 -0.008 0.000 0.962 505 E CA -2.272 54.127 56.400 -0.002 0.000 0.784 505 E CB 1.277 30.979 29.700 0.004 0.000 1.114 505 E HN 0.397 nan 8.360 nan 0.000 0.414 506 P HA -0.142 nan 4.420 nan 0.000 0.229 506 P C 1.034 178.319 177.300 -0.025 0.000 1.160 506 P CA 0.852 63.939 63.100 -0.021 0.000 0.777 506 P CB 0.317 32.004 31.700 -0.022 0.000 0.814 507 S N -0.650 115.041 115.700 -0.015 0.000 2.593 507 S HA -0.007 4.463 4.470 -0.001 0.000 0.217 507 S C 1.878 176.476 174.600 -0.003 0.000 0.966 507 S CA 0.514 58.704 58.200 -0.017 0.000 0.914 507 S CB -1.146 62.051 63.200 -0.005 0.000 0.776 507 S HN 0.235 nan 8.310 nan 0.000 0.523 508 S N 1.849 117.550 115.700 0.003 0.000 2.419 508 S HA 0.001 4.471 4.470 -0.001 0.000 0.233 508 S C 1.487 176.095 174.600 0.015 0.000 1.016 508 S CA 0.624 58.836 58.200 0.020 0.000 0.974 508 S CB -0.706 62.500 63.200 0.011 0.000 0.786 508 S HN 0.416 nan 8.310 nan 0.000 0.492 509 L N 1.664 122.874 121.223 -0.021 0.000 2.465 509 L HA 0.151 4.491 4.340 -0.001 0.000 0.224 509 L C 2.698 179.533 176.870 -0.058 0.000 1.145 509 L CA 1.008 55.823 54.840 -0.041 0.000 0.834 509 L CB -0.875 41.139 42.059 -0.075 0.000 0.944 509 L HN 0.364 nan 8.230 nan 0.000 0.451 510 Q N -1.227 118.520 119.800 -0.089 0.000 2.152 510 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 510 Q C 1.107 176.887 176.000 -0.367 0.000 0.985 510 Q CA 1.814 57.474 55.803 -0.238 0.000 0.863 510 Q CB -0.106 28.433 28.738 -0.331 0.000 0.904 510 Q HN 0.561 nan 8.270 nan 0.000 0.422 511 Y N -0.827 119.472 120.300 -0.003 0.000 2.507 511 Y HA 0.159 4.709 4.550 -0.001 0.000 0.254 511 Y C 0.033 175.913 175.900 -0.033 0.000 1.171 511 Y CA -0.717 57.377 58.100 -0.010 0.000 1.238 511 Y CB 0.775 39.230 38.460 -0.009 0.000 1.148 511 Y HN 0.043 nan 8.280 nan 0.000 0.525 512 L N 3.821 125.074 121.223 0.050 0.000 2.325 512 L HA 0.400 4.739 4.340 -0.001 0.000 0.284 512 L C -2.573 174.259 176.870 -0.063 0.000 1.089 512 L CA -2.218 52.607 54.840 -0.025 0.000 0.836 512 L CB 0.105 42.142 42.059 -0.037 0.000 1.184 512 L HN -0.159 nan 8.230 nan 0.000 0.444 513 P HA 0.169 nan 4.420 nan 0.000 0.272 513 P C -0.958 176.169 177.300 -0.287 0.000 1.240 513 P CA 0.271 63.194 63.100 -0.293 0.000 0.791 513 P CB 0.360 31.718 31.700 -0.570 0.000 0.978 514 Y N -2.851 117.332 120.300 -0.196 0.000 2.604 514 Y HA 0.321 4.870 4.550 -0.001 0.000 0.304 514 Y C 0.306 176.460 175.900 0.423 0.000 0.937 514 Y CA -0.565 57.620 58.100 0.142 0.000 0.999 514 Y CB -0.072 38.445 38.460 0.095 0.000 1.428 514 Y HN -0.049 nan 8.280 nan 0.000 0.586 515 R N 3.239 123.491 120.500 -0.413 0.000 2.537 515 R HA 0.064 4.403 4.340 -0.001 0.000 0.280 515 R C -0.467 175.880 176.300 0.078 0.000 1.058 515 R CA 0.937 56.849 56.100 -0.314 0.000 1.057 515 R CB -0.118 29.965 30.300 -0.362 0.000 0.973 515 R HN 0.504 nan 8.270 nan 0.000 0.438 516 D N 0.871 121.323 120.400 0.088 0.000 2.723 516 D HA -0.270 4.370 4.640 -0.001 0.000 0.236 516 D C -0.604 175.735 176.300 0.065 0.000 1.138 516 D CA 1.104 55.146 54.000 0.070 0.000 0.676 516 D CB -1.553 39.263 40.800 0.027 0.000 1.069 516 D HN 0.506 nan 8.370 nan 0.000 0.430 517 Y N 0.878 121.137 120.300 -0.068 0.000 2.446 517 Y HA 0.323 4.873 4.550 -0.001 0.000 0.338 517 Y C 0.459 176.108 175.900 -0.418 0.000 1.055 517 Y CA -1.172 56.710 58.100 -0.364 0.000 1.101 517 Y CB 1.062 39.173 38.460 -0.582 0.000 1.221 517 Y HN -0.058 nan 8.280 nan 0.000 0.460 518 N N 4.649 122.684 118.700 -1.109 0.000 2.807 518 N HA 0.021 4.760 4.740 -0.001 0.000 0.259 518 N C -0.420 174.721 175.510 -0.616 0.000 1.149 518 N CA -0.045 52.599 53.050 -0.677 0.000 1.042 518 N CB 0.069 38.214 38.487 -0.571 0.000 1.367 518 N HN 0.751 nan 8.380 nan 0.000 0.516 519 Y N 0.696 120.917 120.300 -0.132 0.000 2.616 519 Y HA -0.123 4.426 4.550 -0.001 0.000 0.296 519 Y C 2.578 178.332 175.900 -0.244 0.000 1.154 519 Y CA 0.303 58.396 58.100 -0.011 0.000 1.325 519 Y CB 0.123 38.682 38.460 0.165 0.000 1.007 519 Y HN 0.562 nan 8.280 nan 0.000 0.542 520 S N 0.001 115.512 115.700 -0.316 0.000 2.399 520 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 520 S C 1.595 176.095 174.600 -0.167 0.000 1.022 520 S CA 1.204 59.148 58.200 -0.426 0.000 0.983 520 S CB -0.756 62.252 63.200 -0.320 0.000 0.803 520 S HN 0.545 nan 8.310 nan 0.000 0.480 521 L N 0.684 121.833 121.223 -0.125 0.000 2.509 521 L HA 0.205 4.544 4.340 -0.001 0.000 0.222 521 L C 2.127 178.996 176.870 -0.002 0.000 1.123 521 L CA 0.031 54.833 54.840 -0.064 0.000 0.856 521 L CB -0.217 41.787 42.059 -0.092 0.000 0.985 521 L HN 0.205 nan 8.230 nan 0.000 0.456 522 V N -1.379 118.561 119.914 0.044 0.000 2.492 522 V HA 0.049 4.169 4.120 -0.001 0.000 0.241 522 V C 1.370 177.547 176.094 0.138 0.000 1.041 522 V CA 0.535 62.910 62.300 0.126 0.000 1.057 522 V CB -0.096 31.876 31.823 0.249 0.000 0.711 522 V HN 0.208 nan 8.190 nan 0.000 0.468 523 M N 0.840 120.541 119.600 0.168 0.000 2.238 523 M HA 0.261 4.740 4.480 -0.001 0.000 0.350 523 M C 1.344 177.719 176.300 0.124 0.000 1.321 523 M CA 1.060 56.465 55.300 0.175 0.000 1.097 523 M CB -1.029 31.729 32.600 0.263 0.000 1.713 523 M HN 0.487 nan 8.290 nan 0.000 0.455 524 G N 2.465 111.324 108.800 0.098 0.000 2.198 524 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.260 524 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.260 524 G C 0.485 175.421 174.900 0.059 0.000 1.025 524 G CA 0.789 45.932 45.100 0.072 0.000 0.769 524 G HN 1.102 nan 8.290 nan 0.000 0.507 525 A N -3.001 119.856 122.820 0.062 0.000 1.570 525 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 525 A C 1.662 179.276 177.584 0.050 0.000 1.855 525 A CA 1.573 53.639 52.037 0.049 0.000 1.415 525 A CB -0.218 18.807 19.000 0.042 0.000 1.376 525 A HN 0.919 nan 8.150 nan 0.000 0.370 526 C N -0.984 118.355 119.300 0.064 0.000 3.123 526 C HA 0.605 5.065 4.460 -0.001 0.000 0.399 526 C C 0.513 175.547 174.990 0.073 0.000 1.320 526 C CA 0.132 59.188 59.018 0.064 0.000 1.949 526 C CB -0.270 27.514 27.740 0.072 0.000 2.692 526 C HN 0.706 nan 8.230 nan 0.000 0.623 527 C N 1.190 120.542 119.300 0.087 0.000 3.181 527 C HA 0.588 5.047 4.460 -0.001 0.000 0.362 527 C C -1.865 173.177 174.990 0.088 0.000 1.125 527 C CA -0.286 58.785 59.018 0.087 0.000 1.265 527 C CB 0.877 28.681 27.740 0.107 0.000 1.632 527 C HN 0.518 nan 8.230 nan 0.000 0.525 528 E N 2.079 122.319 120.200 0.067 0.000 2.281 528 E HA 0.563 4.913 4.350 -0.001 0.000 0.262 528 E C -0.258 176.369 176.600 0.044 0.000 0.933 528 E CA -0.435 55.999 56.400 0.056 0.000 0.809 528 E CB 0.543 30.267 29.700 0.041 0.000 1.242 528 E HN 0.598 nan 8.360 nan 0.000 0.418 529 N N -0.624 118.094 118.700 0.030 0.000 2.725 529 N HA -0.142 4.598 4.740 -0.001 0.000 0.251 529 N C -1.082 174.434 175.510 0.011 0.000 1.031 529 N CA 0.416 53.472 53.050 0.011 0.000 0.720 529 N CB -1.623 36.868 38.487 0.007 0.000 0.930 529 N HN 0.188 nan 8.380 nan 0.000 0.543 530 V N 1.416 121.343 119.914 0.021 0.000 2.508 530 V HA 0.148 4.267 4.120 -0.001 0.000 0.281 530 V C 1.914 177.996 176.094 -0.020 0.000 1.041 530 V CA -0.101 62.223 62.300 0.040 0.000 1.016 530 V CB 1.003 32.891 31.823 0.108 0.000 0.984 530 V HN 0.417 nan 8.190 nan 0.000 0.478 531 I N 1.524 122.090 120.570 -0.007 0.000 4.081 531 I HA 0.745 4.915 4.170 -0.001 0.000 0.333 531 I C 0.656 176.757 176.117 -0.026 0.000 1.413 531 I CA 0.292 61.554 61.300 -0.064 0.000 1.110 531 I CB 0.420 38.378 38.000 -0.071 0.000 1.082 531 I HN 0.728 nan 8.210 nan 0.000 0.402 532 G N 1.658 110.522 108.800 0.107 0.000 2.334 532 G HA2 0.170 4.130 3.960 -0.001 0.000 0.249 532 G HA3 0.170 4.130 3.960 -0.001 0.000 0.249 532 G C -1.790 173.210 174.900 0.166 0.000 1.327 532 G CA -0.230 44.978 45.100 0.179 0.000 0.979 532 G HN 0.461 nan 8.290 nan 0.000 0.471 533 Y N -2.604 117.688 120.300 -0.013 0.000 2.597 533 Y HA 0.866 5.415 4.550 -0.001 0.000 0.340 533 Y C -0.607 175.252 175.900 -0.068 0.000 1.097 533 Y CA -1.850 56.163 58.100 -0.145 0.000 1.037 533 Y CB 1.903 40.088 38.460 -0.459 0.000 1.305 533 Y HN 0.753 nan 8.280 nan 0.000 0.463 534 M N 3.908 123.582 119.600 0.124 0.000 2.044 534 M HA 0.568 5.047 4.480 -0.001 0.000 0.333 534 M C -2.943 173.448 176.300 0.152 0.000 1.004 534 M CA -2.992 52.357 55.300 0.082 0.000 0.954 534 M CB 0.685 33.313 32.600 0.048 0.000 1.468 534 M HN 0.473 nan 8.290 nan 0.000 0.414 535 P HA 0.246 nan 4.420 nan 0.000 0.271 535 P C -1.146 176.205 177.300 0.084 0.000 1.233 535 P CA -0.049 63.144 63.100 0.156 0.000 0.764 535 P CB 0.170 31.968 31.700 0.164 0.000 0.825 536 I N 5.389 125.999 120.570 0.067 0.000 2.362 536 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 536 I C -2.065 174.076 176.117 0.041 0.000 0.994 536 I CA -3.023 58.305 61.300 0.047 0.000 1.158 536 I CB 0.904 38.929 38.000 0.041 0.000 1.315 536 I HN 0.144 nan 8.210 nan 0.000 0.451 537 P HA 0.090 nan 4.420 nan 0.000 0.265 537 P C -0.562 176.753 177.300 0.026 0.000 1.187 537 P CA 0.025 63.142 63.100 0.029 0.000 0.766 537 P CB 0.651 32.366 31.700 0.024 0.000 0.820 538 V N 3.037 122.965 119.914 0.024 0.000 2.444 538 V HA 0.627 4.747 4.120 -0.001 0.000 0.294 538 V C 0.702 176.807 176.094 0.020 0.000 1.022 538 V CA -0.316 61.997 62.300 0.022 0.000 0.850 538 V CB 1.608 33.443 31.823 0.021 0.000 0.992 538 V HN 0.771 nan 8.190 nan 0.000 0.426 539 G N 3.139 111.951 108.800 0.019 0.000 2.552 539 G HA2 0.694 4.654 3.960 -0.001 0.000 0.324 539 G HA3 0.694 4.654 3.960 -0.001 0.000 0.324 539 G C -1.244 173.668 174.900 0.020 0.000 1.217 539 G CA -0.647 44.464 45.100 0.019 0.000 0.989 539 G HN 0.531 nan 8.290 nan 0.000 0.490 540 V N 0.214 120.141 119.914 0.021 0.000 2.487 540 V HA 0.680 4.800 4.120 -0.001 0.000 0.298 540 V C 0.152 176.261 176.094 0.026 0.000 1.028 540 V CA -0.785 61.530 62.300 0.025 0.000 0.860 540 V CB 1.281 33.120 31.823 0.025 0.000 0.991 540 V HN 1.091 nan 8.190 nan 0.000 0.427 541 A N 3.538 126.375 122.820 0.029 0.000 2.288 541 A HA 1.010 5.330 4.320 -0.001 0.000 0.320 541 A C 0.277 177.886 177.584 0.042 0.000 1.217 541 A CA 0.211 52.266 52.037 0.031 0.000 0.840 541 A CB 1.129 20.144 19.000 0.026 0.000 1.179 541 A HN 1.648 nan 8.150 nan 0.000 0.504 542 G N 1.937 110.762 108.800 0.041 0.000 2.336 542 G HA2 0.483 4.443 3.960 -0.001 0.000 0.300 542 G HA3 0.483 4.443 3.960 -0.001 0.000 0.300 542 G C -3.477 171.443 174.900 0.033 0.000 1.375 542 G CA -0.606 44.523 45.100 0.048 0.000 0.885 542 G HN 0.635 nan 8.290 nan 0.000 0.599 543 P HA 0.454 nan 4.420 nan 0.000 0.275 543 P C -0.714 176.619 177.300 0.055 0.000 1.227 543 P CA -0.356 62.767 63.100 0.037 0.000 0.781 543 P CB 1.776 33.482 31.700 0.009 0.000 0.906 544 L N 4.608 125.890 121.223 0.099 0.000 2.262 544 L HA 0.311 4.651 4.340 -0.001 0.000 0.288 544 L C -0.653 176.302 176.870 0.141 0.000 1.035 544 L CA -0.455 54.456 54.840 0.119 0.000 0.820 544 L CB 0.155 42.301 42.059 0.145 0.000 1.204 544 L HN 0.361 nan 8.230 nan 0.000 0.424 545 C N 6.258 125.608 119.300 0.084 0.000 2.416 545 C HA 0.535 4.994 4.460 -0.001 0.000 0.355 545 C C -0.024 175.027 174.990 0.101 0.000 1.211 545 C CA -0.618 58.438 59.018 0.063 0.000 1.699 545 C CB -0.990 26.767 27.740 0.029 0.000 2.310 545 C HN 0.686 nan 8.230 nan 0.000 0.539 546 L N 4.497 125.819 121.223 0.166 0.000 2.441 546 L HA 0.446 4.785 4.340 -0.001 0.000 0.270 546 L C -0.260 176.727 176.870 0.195 0.000 0.973 546 L CA 0.517 55.477 54.840 0.200 0.000 0.842 546 L CB 0.782 43.014 42.059 0.288 0.000 1.239 546 L HN 0.704 nan 8.230 nan 0.000 0.406 547 D N 4.338 124.807 120.400 0.114 0.000 2.689 547 D HA -0.237 4.403 4.640 -0.001 0.000 0.237 547 D C 0.374 176.711 176.300 0.062 0.000 1.148 547 D CA 1.251 55.304 54.000 0.088 0.000 0.656 547 D CB -0.421 40.443 40.800 0.107 0.000 1.050 547 D HN 0.985 nan 8.370 nan 0.000 0.426 548 E N -2.596 117.625 120.200 0.036 0.000 3.673 548 E HA -0.281 4.068 4.350 -0.001 0.000 0.309 548 E C 0.163 176.738 176.600 -0.041 0.000 0.819 548 E CA 1.407 57.809 56.400 0.002 0.000 1.111 548 E CB -0.672 29.030 29.700 0.003 0.000 1.561 548 E HN 0.533 nan 8.360 nan 0.000 0.450 549 K N 0.377 120.734 120.400 -0.071 0.000 2.313 549 K HA 0.592 4.911 4.320 -0.001 0.000 0.235 549 K C -0.336 176.069 176.600 -0.325 0.000 1.035 549 K CA -0.703 55.434 56.287 -0.250 0.000 0.868 549 K CB 1.499 33.745 32.500 -0.423 0.000 1.232 549 K HN -0.053 nan 8.250 nan 0.000 0.459 550 E N 0.853 120.760 120.200 -0.487 0.000 2.210 550 E HA 0.374 4.723 4.350 -0.001 0.000 0.266 550 E C -1.411 174.865 176.600 -0.542 0.000 0.883 550 E CA -0.543 55.651 56.400 -0.343 0.000 0.761 550 E CB 1.320 30.919 29.700 -0.168 0.000 1.156 550 E HN 0.254 nan 8.360 nan 0.000 0.412 551 F N 1.290 121.241 119.950 0.001 0.000 2.532 551 F HA 0.278 4.805 4.527 -0.001 0.000 0.321 551 F C 0.167 175.967 175.800 0.001 0.000 1.089 551 F CA -1.018 56.982 58.000 0.001 0.000 0.926 551 F CB 1.815 40.815 39.000 0.001 0.000 1.168 551 F HN 0.112 nan 8.300 nan 0.000 0.459 552 Q N 3.177 123.089 119.800 0.186 0.000 2.431 552 Q HA 0.343 4.682 4.340 -0.001 0.000 0.249 552 Q C -0.806 175.257 176.000 0.106 0.000 1.025 552 Q CA -0.472 55.396 55.803 0.108 0.000 0.835 552 Q CB 1.821 30.598 28.738 0.064 0.000 1.207 552 Q HN 0.384 nan 8.270 nan 0.000 0.490 553 V N 5.586 125.552 119.914 0.086 0.000 2.432 553 V HA 0.260 4.379 4.120 -0.001 0.000 0.271 553 V C -1.938 174.178 176.094 0.036 0.000 1.046 553 V CA -1.509 60.823 62.300 0.054 0.000 0.945 553 V CB 0.888 32.731 31.823 0.033 0.000 0.992 553 V HN 0.513 nan 8.190 nan 0.000 0.471 554 P HA 0.448 nan 4.420 nan 0.000 0.285 554 P C -0.960 176.353 177.300 0.022 0.000 1.259 554 P CA -0.481 62.633 63.100 0.025 0.000 0.794 554 P CB 1.037 32.750 31.700 0.022 0.000 0.940 555 M N 2.235 121.847 119.600 0.021 0.000 2.165 555 M HA 0.492 4.972 4.480 -0.001 0.000 0.283 555 M C -0.546 175.766 176.300 0.020 0.000 0.978 555 M CA -0.663 54.648 55.300 0.018 0.000 0.948 555 M CB 2.546 35.151 32.600 0.010 0.000 1.599 555 M HN 0.278 nan 8.290 nan 0.000 0.450 556 A N 2.554 125.389 122.820 0.025 0.000 2.260 556 A HA 0.775 5.095 4.320 -0.001 0.000 0.312 556 A C -0.228 177.369 177.584 0.022 0.000 1.321 556 A CA -0.287 51.766 52.037 0.026 0.000 0.928 556 A CB 0.667 19.686 19.000 0.032 0.000 1.158 556 A HN 0.753 nan 8.150 nan 0.000 0.542 557 T N 0.180 114.746 114.554 0.020 0.000 2.821 557 T HA 0.553 4.902 4.350 -0.001 0.000 0.306 557 T C 0.344 175.054 174.700 0.017 0.000 1.313 557 T CA 0.366 62.475 62.100 0.016 0.000 1.012 557 T CB 1.418 70.293 68.868 0.011 0.000 1.298 557 T HN 1.012 nan 8.240 nan 0.000 0.502 558 T N -0.647 113.915 114.554 0.015 0.000 3.200 558 T HA 0.388 4.737 4.350 -0.001 0.000 0.284 558 T C 0.141 174.848 174.700 0.012 0.000 1.009 558 T CA -0.365 61.743 62.100 0.013 0.000 0.907 558 T CB -0.073 68.803 68.868 0.012 0.000 1.120 558 T HN 0.584 nan 8.240 nan 0.000 0.534 559 E N 1.434 121.642 120.200 0.014 0.000 2.115 559 E HA 0.530 4.880 4.350 -0.001 0.000 0.282 559 E C 0.598 177.208 176.600 0.017 0.000 0.987 559 E CA -0.820 55.590 56.400 0.016 0.000 0.797 559 E CB 0.549 30.262 29.700 0.021 0.000 1.086 559 E HN 0.461 nan 8.360 nan 0.000 0.397 560 G N 2.539 111.347 108.800 0.013 0.000 2.484 560 G HA2 0.059 4.019 3.960 -0.001 0.000 0.235 560 G HA3 0.059 4.019 3.960 -0.001 0.000 0.235 560 G C 0.571 175.481 174.900 0.017 0.000 1.282 560 G CA 0.045 45.152 45.100 0.012 0.000 0.857 560 G HN 0.959 nan 8.290 nan 0.000 0.571 561 C N 0.659 119.970 119.300 0.017 0.000 5.467 561 C HA -0.193 4.267 4.460 -0.001 0.000 0.269 561 C C 2.334 177.345 174.990 0.034 0.000 1.868 561 C CA 0.650 59.680 59.018 0.021 0.000 1.676 561 C CB -2.041 25.708 27.740 0.014 0.000 2.513 561 C HN 0.860 nan 8.230 nan 0.000 0.533 562 L N 1.509 122.757 121.223 0.041 0.000 2.046 562 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 562 L C 2.210 179.110 176.870 0.049 0.000 1.077 562 L CA 2.635 57.512 54.840 0.062 0.000 0.747 562 L CB -0.603 41.486 42.059 0.051 0.000 0.896 562 L HN 0.344 nan 8.230 nan 0.000 0.432 563 V N -0.003 119.930 119.914 0.031 0.000 2.379 563 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 563 V C 2.807 178.917 176.094 0.027 0.000 1.044 563 V CA 1.319 63.635 62.300 0.025 0.000 1.036 563 V CB -1.272 30.563 31.823 0.020 0.000 0.664 563 V HN 0.578 nan 8.190 nan 0.000 0.453 564 A N -0.448 122.388 122.820 0.026 0.000 1.908 564 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 564 A C 2.565 180.165 177.584 0.027 0.000 1.181 564 A CA 2.350 54.401 52.037 0.023 0.000 0.627 564 A CB -0.739 18.272 19.000 0.018 0.000 0.818 564 A HN 0.481 nan 8.150 nan 0.000 0.445 565 S N -1.113 114.610 115.700 0.037 0.000 2.357 565 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 565 S C 2.063 176.696 174.600 0.054 0.000 1.031 565 S CA 2.062 60.288 58.200 0.044 0.000 0.982 565 S CB -0.637 62.597 63.200 0.056 0.000 0.853 565 S HN 0.600 nan 8.310 nan 0.000 0.458 566 T N 2.046 116.637 114.554 0.061 0.000 2.759 566 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 566 T C 1.731 176.452 174.700 0.035 0.000 1.042 566 T CA 1.619 63.748 62.100 0.048 0.000 1.140 566 T CB -0.690 68.194 68.868 0.027 0.000 0.864 566 T HN 0.495 nan 8.240 nan 0.000 0.455 567 N N 0.908 119.626 118.700 0.031 0.000 2.120 567 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 567 N C 1.919 177.443 175.510 0.024 0.000 1.024 567 N CA 1.097 54.163 53.050 0.026 0.000 0.852 567 N CB -0.162 38.339 38.487 0.023 0.000 1.003 567 N HN 0.304 nan 8.380 nan 0.000 0.424 568 R N -0.506 120.009 120.500 0.024 0.000 2.081 568 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 568 R C 2.098 178.410 176.300 0.020 0.000 1.131 568 R CA 1.582 57.693 56.100 0.020 0.000 0.960 568 R CB -0.688 29.622 30.300 0.017 0.000 0.856 568 R HN 0.326 nan 8.270 nan 0.000 0.436 569 G N 0.152 108.968 108.800 0.026 0.000 2.418 569 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 569 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 569 G C 1.544 176.457 174.900 0.022 0.000 1.158 569 G CA 0.969 46.083 45.100 0.025 0.000 0.771 569 G HN 0.431 nan 8.290 nan 0.000 0.545 570 C N -0.069 119.246 119.300 0.025 0.000 2.413 570 C HA 0.021 4.481 4.460 -0.001 0.000 0.276 570 C C 2.851 177.856 174.990 0.024 0.000 1.248 570 C CA 1.010 60.045 59.018 0.028 0.000 1.742 570 C CB -0.682 27.079 27.740 0.034 0.000 2.017 570 C HN 0.497 nan 8.230 nan 0.000 0.481 571 R N 1.779 122.291 120.500 0.020 0.000 2.075 571 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 571 R C 2.145 178.453 176.300 0.014 0.000 1.126 571 R CA 2.107 58.217 56.100 0.016 0.000 0.963 571 R CB -0.871 29.437 30.300 0.014 0.000 0.858 571 R HN 0.424 nan 8.270 nan 0.000 0.435 572 A N 0.350 123.178 122.820 0.013 0.000 1.902 572 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 572 A C 2.321 179.911 177.584 0.010 0.000 1.181 572 A CA 1.641 53.684 52.037 0.011 0.000 0.623 572 A CB -0.594 18.411 19.000 0.009 0.000 0.818 572 A HN 0.378 nan 8.150 nan 0.000 0.443 573 I N -0.384 120.193 120.570 0.012 0.000 2.226 573 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 573 I C 2.690 178.817 176.117 0.016 0.000 1.100 573 I CA 1.040 62.347 61.300 0.012 0.000 1.374 573 I CB -0.550 37.459 38.000 0.014 0.000 1.057 573 I HN 0.400 nan 8.210 nan 0.000 0.413 574 G N 1.069 109.879 108.800 0.017 0.000 2.446 574 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 574 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 574 G C 1.622 176.529 174.900 0.012 0.000 1.168 574 G CA 0.523 45.633 45.100 0.015 0.000 0.771 574 G HN 0.307 nan 8.290 nan 0.000 0.551 575 L N 0.902 122.132 121.223 0.011 0.000 2.551 575 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 575 L C 2.391 179.268 176.870 0.012 0.000 1.153 575 L CA 0.424 55.270 54.840 0.010 0.000 0.851 575 L CB 0.055 42.120 42.059 0.009 0.000 0.959 575 L HN 0.305 nan 8.230 nan 0.000 0.451 576 G N -1.405 107.403 108.800 0.014 0.000 3.523 576 G HA2 0.367 4.327 3.960 -0.001 0.000 0.270 576 G HA3 0.367 4.327 3.960 -0.001 0.000 0.270 576 G C 1.157 176.069 174.900 0.019 0.000 1.134 576 G CA 0.336 45.446 45.100 0.017 0.000 0.825 576 G HN 0.367 nan 8.290 nan 0.000 0.534 577 G N -1.132 107.678 108.800 0.017 0.000 2.179 577 G HA2 0.234 4.193 3.960 -0.001 0.000 0.260 577 G HA3 0.234 4.193 3.960 -0.001 0.000 0.260 577 G C 1.042 175.954 174.900 0.020 0.000 0.977 577 G CA 0.615 45.726 45.100 0.017 0.000 0.641 577 G HN 2.185 nan 8.290 nan 0.000 0.533 578 G N -1.310 107.503 108.800 0.021 0.000 2.710 578 G HA2 0.475 4.435 3.960 -0.001 0.000 0.668 578 G HA3 0.475 4.435 3.960 -0.001 0.000 0.668 578 G C 0.075 174.992 174.900 0.028 0.000 1.320 578 G CA 0.787 45.903 45.100 0.026 0.000 0.860 578 G HN 2.233 nan 8.290 nan 0.000 0.538 579 A N -0.553 122.288 122.820 0.035 0.000 2.311 579 A HA 0.968 5.288 4.320 -0.001 0.000 0.334 579 A C 0.290 177.898 177.584 0.040 0.000 1.139 579 A CA 0.510 52.564 52.037 0.028 0.000 0.830 579 A CB 1.640 20.653 19.000 0.022 0.000 1.234 579 A HN 1.961 nan 8.150 nan 0.000 0.483 580 S N 0.175 115.895 115.700 0.034 0.000 2.538 580 S HA 0.759 5.229 4.470 -0.001 0.000 0.288 580 S C -0.368 174.250 174.600 0.030 0.000 1.108 580 S CA -0.360 57.864 58.200 0.040 0.000 0.971 580 S CB 1.623 64.850 63.200 0.044 0.000 1.041 580 S HN 1.358 nan 8.310 nan 0.000 0.483 581 S N 2.400 118.117 115.700 0.029 0.000 2.627 581 S HA 0.851 5.320 4.470 -0.001 0.000 0.283 581 S C -1.405 173.204 174.600 0.015 0.000 1.127 581 S CA -1.075 57.134 58.200 0.016 0.000 0.863 581 S CB 1.639 64.842 63.200 0.004 0.000 1.121 581 S HN 0.525 nan 8.310 nan 0.000 0.479 582 R N 0.586 121.090 120.500 0.006 0.000 2.626 582 R HA 0.513 4.853 4.340 -0.001 0.000 0.274 582 R C -1.680 174.616 176.300 -0.007 0.000 1.031 582 R CA -0.673 55.429 56.100 0.003 0.000 0.898 582 R CB 1.931 32.233 30.300 0.004 0.000 1.222 582 R HN 0.625 nan 8.270 nan 0.000 0.455 583 V N 4.931 124.840 119.914 -0.009 0.000 2.406 583 V HA 0.219 4.339 4.120 -0.001 0.000 0.272 583 V C 1.456 177.540 176.094 -0.017 0.000 1.043 583 V CA -0.103 62.188 62.300 -0.014 0.000 0.915 583 V CB 1.186 33.001 31.823 -0.014 0.000 0.988 583 V HN 0.628 nan 8.190 nan 0.000 0.466 584 L N 3.927 125.135 121.223 -0.025 0.000 2.357 584 L HA 0.542 4.881 4.340 -0.001 0.000 0.211 584 L C 0.905 177.756 176.870 -0.032 0.000 1.075 584 L CA 0.777 55.598 54.840 -0.031 0.000 0.830 584 L CB 0.028 42.060 42.059 -0.045 0.000 0.996 584 L HN 0.729 nan 8.230 nan 0.000 0.467 585 A N -0.947 121.854 122.820 -0.031 0.000 2.606 585 A HA 0.634 4.954 4.320 -0.001 0.000 0.293 585 A C -1.873 175.699 177.584 -0.019 0.000 1.082 585 A CA -0.362 51.658 52.037 -0.028 0.000 0.685 585 A CB 1.819 20.795 19.000 -0.040 0.000 1.284 585 A HN -0.047 nan 8.150 nan 0.000 0.408 586 D N -0.261 120.133 120.400 -0.011 0.000 2.452 586 D HA 0.534 5.173 4.640 -0.001 0.000 0.226 586 D C -0.598 175.708 176.300 0.009 0.000 1.366 586 D CA 0.926 54.924 54.000 -0.004 0.000 0.986 586 D CB 1.296 42.092 40.800 -0.006 0.000 1.420 586 D HN 1.438 nan 8.370 nan 0.000 0.583 587 G N 2.202 111.011 108.800 0.014 0.000 2.405 587 G HA2 0.382 4.341 3.960 -0.001 0.000 0.312 587 G HA3 0.382 4.341 3.960 -0.001 0.000 0.312 587 G C -0.942 173.984 174.900 0.044 0.000 1.579 587 G CA -0.901 44.220 45.100 0.035 0.000 0.933 587 G HN 0.304 nan 8.290 nan 0.000 0.628 588 M N 2.302 121.941 119.600 0.065 0.000 2.240 588 M HA 0.690 5.170 4.480 -0.001 0.000 0.333 588 M C 0.799 177.162 176.300 0.106 0.000 1.110 588 M CA -0.250 55.095 55.300 0.076 0.000 1.173 588 M CB 0.787 33.435 32.600 0.080 0.000 1.458 588 M HN 0.850 nan 8.290 nan 0.000 0.458 589 T N 1.819 116.434 114.554 0.101 0.000 2.916 589 T HA 0.885 5.234 4.350 -0.001 0.000 0.292 589 T C -0.943 173.852 174.700 0.160 0.000 1.055 589 T CA -1.020 61.159 62.100 0.131 0.000 1.009 589 T CB 1.743 70.655 68.868 0.074 0.000 1.118 589 T HN 0.724 nan 8.240 nan 0.000 0.497 590 R N -0.124 120.514 120.500 0.230 0.000 2.604 590 R HA 0.682 5.022 4.340 -0.001 0.000 0.281 590 R C -0.476 176.027 176.300 0.339 0.000 1.020 590 R CA -0.537 55.704 56.100 0.236 0.000 0.899 590 R CB 1.732 32.156 30.300 0.207 0.000 1.205 590 R HN 1.129 nan 8.270 nan 0.000 0.450 591 G N 5.064 114.051 108.800 0.311 0.000 4.519 591 G HA2 0.325 4.285 3.960 -0.001 0.000 0.336 591 G HA3 0.325 4.285 3.960 -0.001 0.000 0.336 591 G C -2.494 172.644 174.900 0.396 0.000 1.491 591 G CA -1.200 44.154 45.100 0.423 0.000 1.008 591 G HN 0.456 nan 8.290 nan 0.000 0.515 592 P HA 0.112 nan 4.420 nan 0.000 0.269 592 P C -0.126 177.279 177.300 0.175 0.000 1.217 592 P CA -0.070 63.171 63.100 0.235 0.000 0.783 592 P CB 2.107 33.935 31.700 0.213 0.000 0.898 593 V N 2.922 122.866 119.914 0.051 0.000 2.448 593 V HA 0.437 4.557 4.120 -0.001 0.000 0.295 593 V C -0.196 175.795 176.094 -0.170 0.000 1.025 593 V CA -0.746 61.430 62.300 -0.206 0.000 0.859 593 V CB 1.495 33.174 31.823 -0.239 0.000 0.988 593 V HN 0.445 nan 8.190 nan 0.000 0.431 594 V N 5.323 125.099 119.914 -0.230 0.000 2.919 594 V HA 0.810 4.930 4.120 -0.001 0.000 0.316 594 V C -0.526 175.447 176.094 -0.201 0.000 1.077 594 V CA -0.952 61.253 62.300 -0.159 0.000 0.977 594 V CB 2.000 33.766 31.823 -0.096 0.000 1.039 594 V HN 0.985 nan 8.190 nan 0.000 0.441 595 R N 2.722 123.138 120.500 -0.139 0.000 2.807 595 R HA 0.877 5.217 4.340 -0.001 0.000 0.276 595 R C -1.574 174.672 176.300 -0.091 0.000 0.979 595 R CA -0.844 55.184 56.100 -0.121 0.000 0.928 595 R CB 2.034 32.278 30.300 -0.092 0.000 1.191 595 R HN 0.667 nan 8.270 nan 0.000 0.471 596 L N 1.010 122.184 121.223 -0.082 0.000 2.309 596 L HA 0.450 4.790 4.340 -0.001 0.000 0.261 596 L C -1.806 175.042 176.870 -0.036 0.000 1.021 596 L CA -2.206 52.599 54.840 -0.059 0.000 0.823 596 L CB 2.460 44.466 42.059 -0.089 0.000 1.366 596 L HN 0.366 nan 8.230 nan 0.000 0.423 597 P HA -0.119 nan 4.420 nan 0.000 0.216 597 P C -0.334 176.959 177.300 -0.011 0.000 1.154 597 P CA 1.461 64.557 63.100 -0.006 0.000 0.865 597 P CB 0.220 31.924 31.700 0.007 0.000 0.789 598 R N -3.116 117.375 120.500 -0.015 0.000 2.774 598 R HA 0.524 4.864 4.340 -0.001 0.000 0.272 598 R C 0.885 177.171 176.300 -0.024 0.000 1.000 598 R CA -0.309 55.783 56.100 -0.014 0.000 0.906 598 R CB 1.297 31.594 30.300 -0.004 0.000 1.227 598 R HN -0.148 nan 8.270 nan 0.000 0.468 599 A N 0.623 123.431 122.820 -0.020 0.000 1.948 599 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 599 A C 1.849 179.420 177.584 -0.023 0.000 1.177 599 A CA 1.811 53.835 52.037 -0.022 0.000 0.636 599 A CB -0.701 18.293 19.000 -0.011 0.000 0.815 599 A HN 0.776 nan 8.150 nan 0.000 0.449 600 C N -0.333 118.960 119.300 -0.012 0.000 2.425 600 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 600 C C 2.293 177.275 174.990 -0.012 0.000 1.280 600 C CA 0.989 60.004 59.018 -0.005 0.000 1.744 600 C CB -1.066 26.678 27.740 0.006 0.000 1.989 600 C HN 0.616 nan 8.230 nan 0.000 0.491 601 D N 1.071 121.458 120.400 -0.023 0.000 2.123 601 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 601 D C 2.288 178.515 176.300 -0.122 0.000 0.976 601 D CA 1.762 55.735 54.000 -0.045 0.000 0.831 601 D CB -0.551 40.232 40.800 -0.029 0.000 0.974 601 D HN 0.615 nan 8.370 nan 0.000 0.469 602 S N 1.322 116.957 115.700 -0.108 0.000 2.382 602 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 602 S C 2.245 176.776 174.600 -0.115 0.000 1.027 602 S CA 1.075 59.192 58.200 -0.137 0.000 0.991 602 S CB -0.314 62.821 63.200 -0.108 0.000 0.823 602 S HN 0.242 nan 8.310 nan 0.000 0.469 603 A N 2.016 124.796 122.820 -0.068 0.000 1.902 603 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 603 A C 2.216 179.783 177.584 -0.029 0.000 1.181 603 A CA 1.644 53.658 52.037 -0.038 0.000 0.623 603 A CB -0.865 18.126 19.000 -0.015 0.000 0.818 603 A HN 0.726 nan 8.150 nan 0.000 0.443 604 E N -0.105 120.075 120.200 -0.034 0.000 2.110 604 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 604 E C 1.762 178.346 176.600 -0.027 0.000 0.988 604 E CA 1.473 57.884 56.400 0.019 0.000 0.804 604 E CB -0.135 29.606 29.700 0.067 0.000 0.745 604 E HN 0.318 nan 8.360 nan 0.000 0.458 605 V N 1.549 121.293 119.914 -0.282 0.000 2.427 605 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 605 V C 2.515 178.584 176.094 -0.041 0.000 1.051 605 V CA 1.988 64.025 62.300 -0.438 0.000 1.048 605 V CB -0.556 30.867 31.823 -0.668 0.000 0.666 605 V HN 0.270 nan 8.190 nan 0.000 0.456 606 K N 0.401 120.777 120.400 -0.041 0.000 2.002 606 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 606 K C 2.293 178.920 176.600 0.044 0.000 1.048 606 K CA 1.567 57.853 56.287 -0.001 0.000 0.930 606 K CB -0.377 32.105 32.500 -0.030 0.000 0.714 606 K HN 0.401 nan 8.250 nan 0.000 0.438 607 A N 0.782 123.639 122.820 0.061 0.000 1.892 607 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 607 A C 1.957 179.624 177.584 0.138 0.000 1.188 607 A CA 1.823 53.908 52.037 0.081 0.000 0.631 607 A CB -1.285 17.771 19.000 0.094 0.000 0.822 607 A HN 0.730 nan 8.150 nan 0.000 0.447 608 W N 0.441 121.769 121.300 0.046 0.000 2.335 608 W HA -0.161 4.498 4.660 -0.001 0.000 0.311 608 W C 1.835 178.384 176.519 0.050 0.000 1.213 608 W CA 1.989 59.389 57.345 0.092 0.000 1.274 608 W CB -0.338 29.270 29.460 0.247 0.000 1.148 608 W HN 0.267 nan 8.180 nan 0.000 0.498 609 L N 0.229 121.601 121.223 0.249 0.000 2.265 609 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 609 L C 1.958 178.797 176.870 -0.051 0.000 1.117 609 L CA 1.397 56.286 54.840 0.083 0.000 0.782 609 L CB -0.608 41.537 42.059 0.144 0.000 0.914 609 L HN 0.061 nan 8.230 nan 0.000 0.441 610 E N -0.851 119.311 120.200 -0.063 0.000 2.447 610 E HA -0.020 4.329 4.350 -0.001 0.000 0.195 610 E C 0.786 177.308 176.600 -0.129 0.000 1.028 610 E CA 0.197 56.536 56.400 -0.102 0.000 0.876 610 E CB 0.233 29.886 29.700 -0.079 0.000 0.885 610 E HN 0.454 nan 8.360 nan 0.000 0.500 611 T N -0.890 113.565 114.554 -0.166 0.000 2.918 611 T HA 0.034 4.384 4.350 -0.001 0.000 0.302 611 T C 1.479 176.074 174.700 -0.175 0.000 1.045 611 T CA -0.037 61.956 62.100 -0.179 0.000 1.114 611 T CB 1.667 70.397 68.868 -0.230 0.000 0.965 611 T HN 0.012 nan 8.240 nan 0.000 0.540 612 S N 1.181 116.812 115.700 -0.116 0.000 2.399 612 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 612 S C 1.710 176.270 174.600 -0.066 0.000 1.022 612 S CA 0.891 59.059 58.200 -0.054 0.000 0.983 612 S CB -0.532 62.646 63.200 -0.037 0.000 0.803 612 S HN 0.887 nan 8.310 nan 0.000 0.480 613 E N 1.656 121.764 120.200 -0.154 0.000 2.112 613 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 613 E C 2.215 178.584 176.600 -0.384 0.000 0.979 613 E CA 1.082 57.373 56.400 -0.183 0.000 0.814 613 E CB -1.220 28.401 29.700 -0.130 0.000 0.762 613 E HN 0.576 nan 8.360 nan 0.000 0.460 614 G N 1.083 109.444 108.800 -0.732 0.000 2.404 614 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.215 614 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.215 614 G C 1.379 175.845 174.900 -0.724 0.000 1.174 614 G CA 0.717 44.920 45.100 -1.495 0.000 0.780 614 G HN 0.282 nan 8.290 nan 0.000 0.537 615 F N 2.567 122.231 119.950 -0.478 0.000 2.126 615 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 615 F C 2.757 178.469 175.800 -0.145 0.000 1.096 615 F CA 1.287 59.142 58.000 -0.242 0.000 1.255 615 F CB -0.282 38.607 39.000 -0.185 0.000 0.997 615 F HN 0.228 nan 8.300 nan 0.000 0.479 616 A N 0.134 122.844 122.820 -0.184 0.000 1.902 616 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 616 A C 2.334 179.815 177.584 -0.172 0.000 1.181 616 A CA 2.389 54.314 52.037 -0.187 0.000 0.623 616 A CB -1.631 17.336 19.000 -0.055 0.000 0.818 616 A HN 0.465 nan 8.150 nan 0.000 0.443 617 V N -1.914 117.925 119.914 -0.126 0.000 2.358 617 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 617 V C 2.142 178.255 176.094 0.031 0.000 1.047 617 V CA 1.613 63.916 62.300 0.003 0.000 1.035 617 V CB -0.926 30.964 31.823 0.112 0.000 0.658 617 V HN 0.383 nan 8.190 nan 0.000 0.452 618 I N 0.951 121.510 120.570 -0.019 0.000 2.226 618 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 618 I C 2.590 178.699 176.117 -0.013 0.000 1.100 618 I CA 2.277 63.619 61.300 0.070 0.000 1.374 618 I CB -1.265 36.802 38.000 0.111 0.000 1.057 618 I HN 0.482 nan 8.210 nan 0.000 0.413 619 K N 1.233 121.451 120.400 -0.303 0.000 2.026 619 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 619 K C 2.147 178.732 176.600 -0.025 0.000 1.048 619 K CA 1.823 57.934 56.287 -0.293 0.000 0.929 619 K CB -0.158 31.984 32.500 -0.596 0.000 0.713 619 K HN 0.279 nan 8.250 nan 0.000 0.439 620 E N -0.197 119.986 120.200 -0.028 0.000 2.085 620 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 620 E C 1.771 178.415 176.600 0.074 0.000 0.994 620 E CA 1.241 57.659 56.400 0.030 0.000 0.801 620 E CB -0.186 29.531 29.700 0.028 0.000 0.743 620 E HN 0.461 nan 8.360 nan 0.000 0.453 621 A N 0.462 123.343 122.820 0.102 0.000 1.898 621 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 621 A C 2.012 179.668 177.584 0.120 0.000 1.181 621 A CA 1.252 53.357 52.037 0.113 0.000 0.620 621 A CB -0.874 18.213 19.000 0.146 0.000 0.819 621 A HN 0.511 nan 8.150 nan 0.000 0.442 622 F N 1.132 121.096 119.950 0.022 0.000 2.113 622 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 622 F C 1.525 177.334 175.800 0.015 0.000 1.103 622 F CA 2.051 60.063 58.000 0.020 0.000 1.248 622 F CB -0.095 38.946 39.000 0.068 0.000 0.999 622 F HN 0.228 nan 8.300 nan 0.000 0.475 623 D N -0.329 120.239 120.400 0.280 0.000 2.310 623 D HA -0.127 4.512 4.640 -0.001 0.000 0.212 623 D C 2.416 178.736 176.300 0.034 0.000 0.965 623 D CA 1.226 55.328 54.000 0.170 0.000 0.879 623 D CB -0.432 40.460 40.800 0.153 0.000 0.921 623 D HN 0.381 nan 8.370 nan 0.000 0.510 624 S N -0.566 115.138 115.700 0.007 0.000 2.481 624 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 624 S C 1.933 176.495 174.600 -0.063 0.000 0.996 624 S CA 1.320 59.507 58.200 -0.021 0.000 0.942 624 S CB -0.654 62.541 63.200 -0.007 0.000 0.768 624 S HN 0.336 nan 8.310 nan 0.000 0.520 625 T N -0.670 113.815 114.554 -0.116 0.000 3.023 625 T HA 0.233 4.583 4.350 -0.001 0.000 0.266 625 T C 0.867 175.494 174.700 -0.122 0.000 1.093 625 T CA 0.523 62.539 62.100 -0.140 0.000 1.129 625 T CB -0.452 68.278 68.868 -0.229 0.000 0.899 625 T HN 0.772 nan 8.240 nan 0.000 0.491 626 S N -0.633 114.999 115.700 -0.114 0.000 2.615 626 S HA 0.437 4.906 4.470 -0.001 0.000 0.268 626 S C 0.412 174.925 174.600 -0.145 0.000 1.146 626 S CA -1.058 57.072 58.200 -0.117 0.000 0.818 626 S CB 1.382 64.527 63.200 -0.091 0.000 1.111 626 S HN 0.168 nan 8.310 nan 0.000 0.465 627 R N 0.264 120.595 120.500 -0.281 0.000 2.133 627 R HA -0.088 4.252 4.340 -0.001 0.000 0.245 627 R C 1.181 177.268 176.300 -0.354 0.000 1.137 627 R CA 2.586 58.408 56.100 -0.463 0.000 0.947 627 R CB -0.718 28.986 30.300 -0.994 0.000 0.865 627 R HN 0.684 nan 8.270 nan 0.000 0.437 628 F N 0.478 120.444 119.950 0.026 0.000 2.727 628 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 628 F C 0.842 176.695 175.800 0.087 0.000 1.097 628 F CA -0.649 57.380 58.000 0.049 0.000 1.330 628 F CB 0.381 39.406 39.000 0.042 0.000 1.084 628 F HN -0.010 nan 8.300 nan 0.000 0.578 629 A N 1.835 124.775 122.820 0.198 0.000 2.473 629 A HA 0.376 4.695 4.320 -0.001 0.000 0.282 629 A C 0.220 177.994 177.584 0.316 0.000 1.163 629 A CA -0.048 52.140 52.037 0.251 0.000 0.827 629 A CB -0.167 18.847 19.000 0.023 0.000 1.098 629 A HN 0.156 nan 8.150 nan 0.000 0.515 630 R N 2.883 123.597 120.500 0.355 0.000 2.576 630 R HA 0.213 4.553 4.340 -0.001 0.000 0.283 630 R C -1.280 175.121 176.300 0.168 0.000 1.493 630 R CA -0.766 55.476 56.100 0.237 0.000 1.170 630 R CB 0.799 31.204 30.300 0.175 0.000 1.189 630 R HN 0.665 nan 8.270 nan 0.000 0.542 631 L N 2.871 124.143 121.223 0.081 0.000 2.462 631 L HA 0.108 4.448 4.340 -0.001 0.000 0.272 631 L C 0.380 177.294 176.870 0.072 0.000 1.166 631 L CA 0.749 55.498 54.840 -0.151 0.000 0.880 631 L CB 0.538 42.368 42.059 -0.381 0.000 1.142 631 L HN 0.450 nan 8.230 nan 0.000 0.473 632 Q N 3.812 123.655 119.800 0.072 0.000 2.162 632 Q HA 0.318 4.657 4.340 -0.001 0.000 0.197 632 Q C -0.445 175.636 176.000 0.134 0.000 1.013 632 Q CA -0.972 54.902 55.803 0.118 0.000 1.040 632 Q CB 0.447 29.209 28.738 0.041 0.000 1.114 632 Q HN 0.568 nan 8.270 nan 0.000 0.547 633 K N 0.673 121.042 120.400 -0.053 0.000 2.543 633 K HA -0.063 4.256 4.320 -0.001 0.000 0.279 633 K C -0.841 175.698 176.600 -0.102 0.000 1.001 633 K CA 0.360 56.506 56.287 -0.234 0.000 1.088 633 K CB -0.073 32.312 32.500 -0.192 0.000 0.863 633 K HN 0.380 nan 8.250 nan 0.000 0.488 634 L N 2.765 123.910 121.223 -0.131 0.000 2.395 634 L HA 0.164 4.504 4.340 -0.001 0.000 0.269 634 L C 0.656 177.502 176.870 -0.040 0.000 1.133 634 L CA -0.497 54.293 54.840 -0.083 0.000 0.812 634 L CB 0.668 42.668 42.059 -0.098 0.000 1.125 634 L HN 0.660 nan 8.230 nan 0.000 0.452 635 H N 1.737 120.772 119.070 -0.058 0.000 2.505 635 H HA 0.415 4.970 4.556 -0.001 0.000 0.338 635 H C -1.058 174.362 175.328 0.154 0.000 1.057 635 H CA -0.370 55.694 56.048 0.027 0.000 1.202 635 H CB 1.732 31.503 29.762 0.015 0.000 1.466 635 H HN 0.718 nan 8.280 nan 0.000 0.499 636 T N 1.292 115.844 114.554 -0.004 0.000 2.907 636 T HA 0.510 4.859 4.350 -0.001 0.000 0.292 636 T C -0.569 174.170 174.700 0.065 0.000 1.043 636 T CA -1.036 61.117 62.100 0.088 0.000 1.003 636 T CB 2.053 70.907 68.868 -0.023 0.000 1.084 636 T HN 0.410 nan 8.240 nan 0.000 0.483 637 S N 1.389 117.080 115.700 -0.015 0.000 2.547 637 S HA 0.663 5.132 4.470 -0.001 0.000 0.281 637 S C -0.950 173.657 174.600 0.012 0.000 1.118 637 S CA -0.898 57.297 58.200 -0.008 0.000 0.947 637 S CB 0.688 63.891 63.200 0.005 0.000 1.053 637 S HN 0.749 nan 8.310 nan 0.000 0.482 638 I N 3.188 123.774 120.570 0.025 0.000 2.428 638 I HA 0.640 4.810 4.170 -0.001 0.000 0.296 638 I C 0.118 176.280 176.117 0.075 0.000 0.985 638 I CA -0.570 60.748 61.300 0.031 0.000 1.260 638 I CB 1.758 39.754 38.000 -0.006 0.000 1.389 638 I HN 0.791 nan 8.210 nan 0.000 0.484 639 A N 4.890 127.769 122.820 0.098 0.000 2.855 639 A HA 0.649 4.968 4.320 -0.001 0.000 0.313 639 A C 0.277 177.891 177.584 0.051 0.000 1.173 639 A CA 0.140 52.236 52.037 0.099 0.000 0.753 639 A CB 0.364 19.479 19.000 0.191 0.000 1.200 639 A HN 1.080 nan 8.150 nan 0.000 0.442 640 G N 2.811 111.625 108.800 0.023 0.000 2.561 640 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.289 640 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.289 640 G C 1.063 175.954 174.900 -0.015 0.000 1.169 640 G CA 0.812 45.915 45.100 0.006 0.000 0.980 640 G HN 1.628 nan 8.290 nan 0.000 0.550 641 R N 1.489 121.974 120.500 -0.025 0.000 2.310 641 R HA 0.189 4.529 4.340 -0.001 0.000 0.202 641 R C 0.603 176.852 176.300 -0.084 0.000 0.933 641 R CA 0.614 56.685 56.100 -0.048 0.000 1.054 641 R CB -0.438 29.839 30.300 -0.038 0.000 0.985 641 R HN 0.574 nan 8.270 nan 0.000 0.489 642 N N 0.991 119.636 118.700 -0.091 0.000 2.530 642 N HA 0.225 4.964 4.740 -0.001 0.000 0.277 642 N C -1.387 173.979 175.510 -0.240 0.000 1.168 642 N CA -0.522 52.406 53.050 -0.204 0.000 0.979 642 N CB 1.129 39.490 38.487 -0.210 0.000 1.141 642 N HN -0.017 nan 8.380 nan 0.000 0.459 643 L N 2.594 123.589 121.223 -0.380 0.000 2.409 643 L HA 0.400 4.739 4.340 -0.001 0.000 0.272 643 L C -1.763 174.800 176.870 -0.512 0.000 0.980 643 L CA -0.605 54.044 54.840 -0.317 0.000 0.826 643 L CB 0.962 42.907 42.059 -0.190 0.000 1.268 643 L HN 0.441 nan 8.230 nan 0.000 0.407 644 Y N 5.674 125.823 120.300 -0.251 0.000 2.328 644 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 644 Y C -0.068 175.695 175.900 -0.229 0.000 1.008 644 Y CA -0.448 57.429 58.100 -0.371 0.000 1.129 644 Y CB 1.212 39.103 38.460 -0.947 0.000 1.185 644 Y HN 0.359 nan 8.280 nan 0.000 0.476 645 I N 4.259 124.920 120.570 0.152 0.000 2.410 645 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 645 I C -0.332 175.970 176.117 0.308 0.000 1.009 645 I CA -0.814 60.581 61.300 0.158 0.000 1.111 645 I CB 1.660 39.695 38.000 0.059 0.000 1.262 645 I HN 0.474 nan 8.210 nan 0.000 0.443 646 R N 5.876 126.563 120.500 0.311 0.000 2.196 646 R HA 0.462 4.801 4.340 -0.001 0.000 0.340 646 R C -1.347 174.965 176.300 0.020 0.000 1.043 646 R CA -0.463 55.787 56.100 0.250 0.000 0.883 646 R CB 0.563 30.948 30.300 0.140 0.000 1.078 646 R HN 0.346 nan 8.270 nan 0.000 0.462 647 F N 2.403 122.431 119.950 0.129 0.000 2.404 647 F HA 0.269 4.796 4.527 -0.001 0.000 0.345 647 F C 0.515 176.319 175.800 0.006 0.000 1.110 647 F CA -0.139 57.879 58.000 0.030 0.000 1.130 647 F CB 1.557 40.599 39.000 0.070 0.000 1.129 647 F HN 0.365 nan 8.300 nan 0.000 0.500 648 Q N 2.439 122.282 119.800 0.073 0.000 2.323 648 Q HA 0.626 4.965 4.340 -0.001 0.000 0.271 648 Q C -1.294 174.719 176.000 0.021 0.000 1.048 648 Q CA -0.506 55.333 55.803 0.060 0.000 0.792 648 Q CB 2.050 30.806 28.738 0.030 0.000 1.280 648 Q HN 0.716 nan 8.270 nan 0.000 0.441 649 S N 2.759 118.521 115.700 0.105 0.000 2.547 649 S HA 0.541 5.011 4.470 -0.001 0.000 0.270 649 S C -1.161 173.526 174.600 0.145 0.000 1.150 649 S CA -0.743 57.542 58.200 0.141 0.000 0.850 649 S CB 1.327 64.704 63.200 0.295 0.000 1.118 649 S HN 0.739 nan 8.310 nan 0.000 0.461 650 R N 0.942 121.516 120.500 0.123 0.000 2.801 650 R HA 0.422 4.761 4.340 -0.001 0.000 0.273 650 R C 0.248 176.619 176.300 0.119 0.000 1.080 650 R CA 0.530 56.681 56.100 0.086 0.000 1.197 650 R CB 0.440 30.774 30.300 0.057 0.000 1.109 650 R HN 0.787 nan 8.270 nan 0.000 0.535 651 S N -1.030 114.688 115.700 0.030 0.000 2.924 651 S HA 0.251 4.721 4.470 -0.001 0.000 0.244 651 S C 0.575 175.027 174.600 -0.246 0.000 0.842 651 S CA -0.294 57.928 58.200 0.037 0.000 1.086 651 S CB 0.593 63.831 63.200 0.062 0.000 1.295 651 S HN 1.108 nan 8.310 nan 0.000 0.500 652 G N 2.956 111.376 108.800 -0.633 0.000 2.596 652 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 652 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 652 G C 0.099 174.706 174.900 -0.489 0.000 1.240 652 G CA 0.770 45.194 45.100 -1.127 0.000 0.985 652 G HN 0.470 nan 8.290 nan 0.000 0.555 653 D N 1.795 121.956 120.400 -0.398 0.000 2.339 653 D HA 0.390 5.029 4.640 -0.001 0.000 0.217 653 D C 1.415 177.634 176.300 -0.135 0.000 1.050 653 D CA 0.794 54.673 54.000 -0.201 0.000 0.856 653 D CB 0.161 40.873 40.800 -0.146 0.000 0.922 653 D HN 0.752 nan 8.370 nan 0.000 0.518 654 A N 1.172 123.915 122.820 -0.129 0.000 2.351 654 A HA 0.134 4.454 4.320 -0.001 0.000 0.257 654 A C 1.419 178.971 177.584 -0.054 0.000 1.087 654 A CA -0.348 51.651 52.037 -0.063 0.000 0.798 654 A CB 0.906 19.896 19.000 -0.016 0.000 1.033 654 A HN 0.004 nan 8.150 nan 0.000 0.488 655 M N 1.560 121.135 119.600 -0.042 0.000 2.082 655 M HA -0.120 4.360 4.480 -0.001 0.000 0.258 655 M C 1.394 177.698 176.300 0.006 0.000 1.069 655 M CA 2.791 58.075 55.300 -0.026 0.000 1.102 655 M CB -0.729 31.853 32.600 -0.030 0.000 1.336 655 M HN 1.668 nan 8.290 nan 0.000 0.404 656 G N -0.471 108.340 108.800 0.018 0.000 2.179 656 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 656 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 656 G C 0.821 175.756 174.900 0.058 0.000 0.990 656 G CA 0.661 45.788 45.100 0.045 0.000 0.646 656 G HN 0.482 nan 8.290 nan 0.000 0.517 657 M N 0.570 120.198 119.600 0.048 0.000 2.073 657 M HA -0.151 4.328 4.480 -0.001 0.000 0.258 657 M C 2.347 178.673 176.300 0.044 0.000 1.070 657 M CA 2.549 57.881 55.300 0.053 0.000 1.103 657 M CB -0.511 32.115 32.600 0.044 0.000 1.321 657 M HN 0.356 nan 8.290 nan 0.000 0.405 658 N N 0.230 118.948 118.700 0.031 0.000 2.120 658 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 658 N C 1.818 177.329 175.510 0.002 0.000 1.024 658 N CA 1.598 54.658 53.050 0.016 0.000 0.852 658 N CB -0.473 38.023 38.487 0.015 0.000 1.003 658 N HN 0.502 nan 8.380 nan 0.000 0.424 659 M N 0.516 120.125 119.600 0.016 0.000 2.086 659 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 659 M C 1.652 177.927 176.300 -0.041 0.000 1.067 659 M CA 1.325 56.624 55.300 -0.002 0.000 1.116 659 M CB -0.120 32.515 32.600 0.059 0.000 1.348 659 M HN -0.028 nan 8.290 nan 0.000 0.407 660 I N -0.106 120.493 120.570 0.047 0.000 2.439 660 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 660 I C 2.385 178.526 176.117 0.039 0.000 1.139 660 I CA 0.966 62.344 61.300 0.130 0.000 1.438 660 I CB -0.333 37.808 38.000 0.235 0.000 1.085 660 I HN 0.205 nan 8.210 nan 0.000 0.427 661 S N 0.021 115.725 115.700 0.007 0.000 2.368 661 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 661 S C 2.053 176.602 174.600 -0.086 0.000 1.029 661 S CA 1.187 59.376 58.200 -0.018 0.000 0.988 661 S CB -0.186 63.016 63.200 0.004 0.000 0.838 661 S HN 0.386 nan 8.310 nan 0.000 0.462 662 K N 0.978 121.311 120.400 -0.111 0.000 2.025 662 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 662 K C 2.231 178.675 176.600 -0.261 0.000 1.049 662 K CA 1.318 57.517 56.287 -0.147 0.000 0.933 662 K CB -0.613 31.813 32.500 -0.123 0.000 0.714 662 K HN 0.358 nan 8.250 nan 0.000 0.438 663 G N 0.024 108.548 108.800 -0.461 0.000 2.440 663 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 663 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 663 G C 1.417 175.996 174.900 -0.535 0.000 1.154 663 G CA 1.440 45.976 45.100 -0.940 0.000 0.767 663 G HN 0.349 nan 8.290 nan 0.000 0.552 664 T N 0.360 114.731 114.554 -0.305 0.000 2.821 664 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 664 T C 2.149 176.670 174.700 -0.299 0.000 1.046 664 T CA 1.388 63.235 62.100 -0.422 0.000 1.139 664 T CB -0.107 68.547 68.868 -0.356 0.000 0.871 664 T HN 0.442 nan 8.240 nan 0.000 0.454 665 E N 0.651 120.746 120.200 -0.174 0.000 2.058 665 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 665 E C 2.239 178.805 176.600 -0.056 0.000 0.997 665 E CA 1.166 57.510 56.400 -0.092 0.000 0.801 665 E CB -0.032 29.625 29.700 -0.071 0.000 0.746 665 E HN 0.317 nan 8.360 nan 0.000 0.450 666 K N 0.164 120.520 120.400 -0.073 0.000 2.155 666 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 666 K C 1.911 178.538 176.600 0.045 0.000 1.052 666 K CA 0.961 57.237 56.287 -0.018 0.000 0.948 666 K CB -0.019 32.455 32.500 -0.044 0.000 0.728 666 K HN 0.090 nan 8.250 nan 0.000 0.448 667 A N 1.066 123.917 122.820 0.051 0.000 1.877 667 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 667 A C 2.060 179.766 177.584 0.203 0.000 1.186 667 A CA 1.358 53.505 52.037 0.182 0.000 0.620 667 A CB -0.673 18.491 19.000 0.274 0.000 0.822 667 A HN 0.320 nan 8.150 nan 0.000 0.443 668 L N -0.377 120.912 121.223 0.110 0.000 2.141 668 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 668 L C 2.947 179.914 176.870 0.162 0.000 1.094 668 L CA 1.413 56.345 54.840 0.153 0.000 0.763 668 L CB -0.362 41.741 42.059 0.073 0.000 0.908 668 L HN 0.578 nan 8.230 nan 0.000 0.437 669 S N 0.214 115.991 115.700 0.129 0.000 2.368 669 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 669 S C 2.079 176.787 174.600 0.181 0.000 1.029 669 S CA 1.540 59.830 58.200 0.149 0.000 0.988 669 S CB -0.017 63.239 63.200 0.093 0.000 0.838 669 S HN 0.212 nan 8.310 nan 0.000 0.462 670 K N 0.901 121.412 120.400 0.186 0.000 2.097 670 K HA 0.058 4.377 4.320 -0.001 0.000 0.205 670 K C 1.960 178.747 176.600 0.313 0.000 1.050 670 K CA 1.242 57.670 56.287 0.234 0.000 0.938 670 K CB -0.895 31.754 32.500 0.248 0.000 0.718 670 K HN 0.401 nan 8.250 nan 0.000 0.442 671 L N 0.623 122.027 121.223 0.301 0.000 2.083 671 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 671 L C 2.232 179.290 176.870 0.314 0.000 1.083 671 L CA 2.007 57.025 54.840 0.296 0.000 0.752 671 L CB -0.760 41.480 42.059 0.302 0.000 0.899 671 L HN 0.499 nan 8.230 nan 0.000 0.433 672 H N -0.834 118.328 119.070 0.155 0.000 2.421 672 H HA -0.144 4.411 4.556 -0.001 0.000 0.298 672 H C 1.880 177.240 175.328 0.053 0.000 1.087 672 H CA 1.390 57.503 56.048 0.107 0.000 1.330 672 H CB 0.402 30.206 29.762 0.070 0.000 1.388 672 H HN 0.527 nan 8.280 nan 0.000 0.526 673 E N -0.081 120.122 120.200 0.005 0.000 2.085 673 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 673 E C 1.786 178.221 176.600 -0.275 0.000 0.994 673 E CA 1.335 57.632 56.400 -0.172 0.000 0.801 673 E CB -0.106 29.516 29.700 -0.130 0.000 0.743 673 E HN 0.593 nan 8.360 nan 0.000 0.453 674 Y N -0.926 119.191 120.300 -0.307 0.000 2.314 674 Y HA -0.053 4.497 4.550 -0.001 0.000 0.293 674 Y C 0.588 175.929 175.900 -0.931 0.000 1.129 674 Y CA 0.722 58.413 58.100 -0.682 0.000 1.201 674 Y CB 0.316 38.145 38.460 -1.053 0.000 0.999 674 Y HN -0.085 nan 8.280 nan 0.000 0.541 675 F N 0.566 120.479 119.950 -0.061 0.000 2.686 675 F HA 0.322 4.849 4.527 -0.000 0.000 0.365 675 F C -1.841 173.995 175.800 0.060 0.000 1.196 675 F CA -2.395 55.582 58.000 -0.039 0.000 1.198 675 F CB 1.149 40.115 39.000 -0.056 0.000 1.454 675 F HN -0.181 nan 8.300 nan 0.000 0.539 676 P HA -0.177 nan 4.420 nan 0.000 0.218 676 P C 0.737 178.184 177.300 0.245 0.000 1.148 676 P CA 1.503 64.627 63.100 0.041 0.000 0.822 676 P CB 0.361 32.015 31.700 -0.077 0.000 0.784 677 E N -0.947 119.359 120.200 0.177 0.000 2.478 677 E HA 0.014 4.363 4.350 -0.001 0.000 0.198 677 E C 1.189 177.853 176.600 0.108 0.000 1.046 677 E CA -0.107 56.372 56.400 0.131 0.000 0.870 677 E CB -0.420 29.333 29.700 0.088 0.000 0.818 677 E HN 0.283 nan 8.360 nan 0.000 0.527 678 M N 2.053 121.745 119.600 0.152 0.000 2.238 678 M HA -0.028 4.452 4.480 -0.001 0.000 0.350 678 M C -0.249 175.999 176.300 -0.087 0.000 1.321 678 M CA 0.243 55.566 55.300 0.037 0.000 1.097 678 M CB 0.574 33.218 32.600 0.074 0.000 1.713 678 M HN -0.082 nan 8.290 nan 0.000 0.455 679 Q N 5.674 125.418 119.800 -0.094 0.000 2.271 679 Q HA 0.403 4.742 4.340 -0.001 0.000 0.258 679 Q C -1.427 174.500 176.000 -0.122 0.000 0.936 679 Q CA -0.592 55.135 55.803 -0.126 0.000 0.909 679 Q CB 1.058 29.751 28.738 -0.076 0.000 1.253 679 Q HN 0.838 nan 8.270 nan 0.000 0.440 680 I N 5.824 126.312 120.570 -0.136 0.000 2.278 680 I HA -0.023 4.146 4.170 -0.001 0.000 0.296 680 I C 0.860 176.942 176.117 -0.058 0.000 1.121 680 I CA -0.271 60.978 61.300 -0.085 0.000 1.267 680 I CB 0.585 38.539 38.000 -0.076 0.000 1.447 680 I HN 0.754 nan 8.210 nan 0.000 0.509 681 L N 6.698 127.889 121.223 -0.053 0.000 2.072 681 L HA 0.216 4.555 4.340 -0.001 0.000 0.205 681 L C 0.850 177.715 176.870 -0.009 0.000 1.079 681 L CA 1.259 56.078 54.840 -0.034 0.000 0.752 681 L CB -0.076 41.958 42.059 -0.043 0.000 0.906 681 L HN 0.674 nan 8.230 nan 0.000 0.436 682 A N -2.579 120.243 122.820 0.004 0.000 2.555 682 A HA 0.407 4.727 4.320 -0.001 0.000 0.297 682 A C 0.289 177.902 177.584 0.047 0.000 1.060 682 A CA 0.113 52.168 52.037 0.029 0.000 0.710 682 A CB 0.400 19.429 19.000 0.048 0.000 1.282 682 A HN -0.128 nan 8.150 nan 0.000 0.399 683 V N 1.514 121.454 119.914 0.044 0.000 2.594 683 V HA 0.019 4.139 4.120 -0.001 0.000 0.253 683 V C 1.032 177.182 176.094 0.093 0.000 1.069 683 V CA 2.689 65.021 62.300 0.053 0.000 1.082 683 V CB 0.170 32.010 31.823 0.028 0.000 0.680 683 V HN 1.249 nan 8.190 nan 0.000 0.469 684 S N -0.439 115.321 115.700 0.100 0.000 2.566 684 S HA 0.586 5.055 4.470 -0.001 0.000 0.324 684 S C 0.616 175.308 174.600 0.154 0.000 1.081 684 S CA -0.044 58.238 58.200 0.137 0.000 1.105 684 S CB 1.162 64.430 63.200 0.113 0.000 0.981 684 S HN 0.484 nan 8.310 nan 0.000 0.464 685 G N 3.182 112.115 108.800 0.222 0.000 3.383 685 G HA2 0.173 4.133 3.960 -0.001 0.000 0.251 685 G HA3 0.173 4.133 3.960 -0.001 0.000 0.251 685 G C 0.498 175.568 174.900 0.284 0.000 1.203 685 G CA -0.507 44.765 45.100 0.287 0.000 0.852 685 G HN 0.844 nan 8.290 nan 0.000 0.531 686 N N -1.889 116.936 118.700 0.208 0.000 2.828 686 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 686 N C 0.402 176.019 175.510 0.180 0.000 1.044 686 N CA 0.814 53.954 53.050 0.151 0.000 0.851 686 N CB -1.627 36.919 38.487 0.098 0.000 1.136 686 N HN 0.519 nan 8.380 nan 0.000 0.572 687 Y N -0.225 120.128 120.300 0.089 0.000 2.468 687 Y HA 0.243 4.792 4.550 -0.001 0.000 0.268 687 Y C 1.655 177.600 175.900 0.075 0.000 1.177 687 Y CA 0.043 58.180 58.100 0.062 0.000 1.265 687 Y CB -0.062 38.489 38.460 0.153 0.000 1.103 687 Y HN 0.370 nan 8.280 nan 0.000 0.522 688 C N -0.971 118.387 119.300 0.097 0.000 2.462 688 C HA -0.011 4.449 4.460 -0.001 0.000 0.278 688 C C 1.187 176.149 174.990 -0.046 0.000 1.253 688 C CA 0.861 59.907 59.018 0.046 0.000 1.713 688 C CB -1.171 26.626 27.740 0.095 0.000 2.049 688 C HN 0.326 nan 8.230 nan 0.000 0.477 689 T N 1.038 115.571 114.554 -0.035 0.000 2.829 689 T HA 0.384 4.734 4.350 -0.001 0.000 0.282 689 T C -0.998 173.719 174.700 0.029 0.000 0.990 689 T CA 0.144 62.251 62.100 0.012 0.000 1.028 689 T CB 1.344 70.212 68.868 -0.001 0.000 0.951 689 T HN 0.328 nan 8.240 nan 0.000 0.460 690 D N 1.944 122.372 120.400 0.047 0.000 2.349 690 D HA 0.329 4.968 4.640 -0.001 0.000 0.232 690 D C 0.048 176.374 176.300 0.043 0.000 1.071 690 D CA -0.516 53.514 54.000 0.049 0.000 0.832 690 D CB 0.344 41.180 40.800 0.060 0.000 1.086 690 D HN 0.514 nan 8.370 nan 0.000 0.504 691 K N 0.857 121.280 120.400 0.039 0.000 3.341 691 K HA -0.215 4.105 4.320 -0.001 0.000 0.305 691 K C -0.610 176.003 176.600 0.022 0.000 1.270 691 K CA 0.758 57.065 56.287 0.032 0.000 0.897 691 K CB -0.944 31.579 32.500 0.037 0.000 1.264 691 K HN 0.327 nan 8.250 nan 0.000 0.468 692 K N 0.271 120.682 120.400 0.018 0.000 2.426 692 K HA 0.376 4.695 4.320 -0.001 0.000 0.251 692 K C -2.685 173.914 176.600 -0.001 0.000 0.941 692 K CA -2.121 54.170 56.287 0.008 0.000 0.808 692 K CB 1.246 33.753 32.500 0.012 0.000 1.265 692 K HN -0.226 nan 8.250 nan 0.000 0.432 693 P HA 0.155 nan 4.420 nan 0.000 0.264 693 P C -1.313 175.976 177.300 -0.019 0.000 1.193 693 P CA -0.177 62.906 63.100 -0.028 0.000 0.763 693 P CB 0.782 32.453 31.700 -0.048 0.000 0.810 694 A N 2.482 125.295 122.820 -0.010 0.000 2.513 694 A HA 0.552 4.872 4.320 -0.001 0.000 0.296 694 A C 0.880 178.479 177.584 0.024 0.000 1.052 694 A CA -0.113 51.922 52.037 -0.004 0.000 0.714 694 A CB 1.155 20.148 19.000 -0.011 0.000 1.279 694 A HN 0.392 nan 8.150 nan 0.000 0.397 695 A N 1.836 124.674 122.820 0.030 0.000 2.019 695 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 695 A C 1.764 179.403 177.584 0.093 0.000 1.164 695 A CA 1.801 53.896 52.037 0.096 0.000 0.644 695 A CB -0.584 18.465 19.000 0.083 0.000 0.805 695 A HN 1.227 nan 8.150 nan 0.000 0.449 696 I N -0.113 120.451 120.570 -0.009 0.000 2.264 696 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 696 I C 1.751 177.811 176.117 -0.094 0.000 1.111 696 I CA 1.558 62.788 61.300 -0.116 0.000 1.382 696 I CB -0.148 37.684 38.000 -0.280 0.000 1.060 696 I HN 0.296 nan 8.210 nan 0.000 0.418 697 N N 0.218 118.905 118.700 -0.020 0.000 2.270 697 N HA -0.226 4.513 4.740 -0.001 0.000 0.181 697 N C 1.445 177.010 175.510 0.091 0.000 1.016 697 N CA 1.229 54.286 53.050 0.012 0.000 0.870 697 N CB -0.520 37.992 38.487 0.041 0.000 0.979 697 N HN 0.626 nan 8.380 nan 0.000 0.431 698 W N 1.350 122.620 121.300 -0.050 0.000 2.418 698 W HA 0.028 4.688 4.660 -0.000 0.000 0.292 698 W C 1.265 177.767 176.519 -0.029 0.000 1.213 698 W CA 0.650 57.982 57.345 -0.022 0.000 1.283 698 W CB -0.002 29.460 29.460 0.003 0.000 1.119 698 W HN -0.036 nan 8.180 nan 0.000 0.542 699 I N 0.307 120.855 120.570 -0.036 0.000 2.585 699 I HA -0.139 4.031 4.170 -0.001 0.000 0.254 699 I C 2.137 178.157 176.117 -0.161 0.000 1.129 699 I CA 0.878 62.091 61.300 -0.145 0.000 1.455 699 I CB -0.303 37.681 38.000 -0.026 0.000 1.111 699 I HN -0.216 nan 8.210 nan 0.000 0.433 700 E N 0.819 120.930 120.200 -0.148 0.000 2.389 700 E HA 0.231 4.580 4.350 -0.001 0.000 0.199 700 E C 0.896 177.420 176.600 -0.127 0.000 0.978 700 E CA 0.572 56.878 56.400 -0.157 0.000 0.912 700 E CB 0.616 30.172 29.700 -0.240 0.000 0.907 700 E HN 0.381 nan 8.360 nan 0.000 0.494 701 G N 1.651 110.384 108.800 -0.112 0.000 2.699 701 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 701 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 701 G C -0.591 174.278 174.900 -0.052 0.000 1.301 701 G CA -0.210 44.843 45.100 -0.079 0.000 0.816 701 G HN 0.171 nan 8.290 nan 0.000 0.595 702 R N 0.360 120.848 120.500 -0.021 0.000 2.536 702 R HA 0.586 4.925 4.340 -0.001 0.000 0.269 702 R C 0.988 177.297 176.300 0.015 0.000 1.113 702 R CA 0.833 56.932 56.100 -0.003 0.000 0.948 702 R CB 1.068 31.371 30.300 0.006 0.000 1.237 702 R HN 2.810 nan 8.270 nan 0.000 0.441 703 G N 3.500 112.311 108.800 0.019 0.000 2.561 703 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.289 703 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.289 703 G C -1.127 173.778 174.900 0.008 0.000 1.169 703 G CA 0.139 45.252 45.100 0.021 0.000 0.980 703 G HN 0.496 nan 8.290 nan 0.000 0.550 704 K N 1.232 121.637 120.400 0.010 0.000 2.211 704 K HA 0.594 4.913 4.320 -0.001 0.000 0.275 704 K C -0.539 176.057 176.600 -0.006 0.000 1.024 704 K CA -0.321 55.965 56.287 -0.002 0.000 0.887 704 K CB 1.684 34.182 32.500 -0.004 0.000 1.084 704 K HN 0.402 nan 8.250 nan 0.000 0.463 705 S N 1.697 117.384 115.700 -0.022 0.000 2.457 705 S HA 0.464 4.933 4.470 -0.001 0.000 0.289 705 S C -0.117 174.463 174.600 -0.033 0.000 1.163 705 S CA -0.758 57.419 58.200 -0.038 0.000 1.078 705 S CB 1.013 64.175 63.200 -0.064 0.000 0.987 705 S HN 0.299 nan 8.310 nan 0.000 0.482 706 V N 3.310 123.207 119.914 -0.029 0.000 2.925 706 V HA 0.637 4.756 4.120 -0.001 0.000 0.311 706 V C -0.518 175.563 176.094 -0.023 0.000 1.104 706 V CA -0.748 61.539 62.300 -0.022 0.000 0.954 706 V CB 2.131 33.945 31.823 -0.015 0.000 1.022 706 V HN 0.600 nan 8.190 nan 0.000 0.427 707 V N 3.192 123.096 119.914 -0.017 0.000 2.769 707 V HA 0.808 4.927 4.120 -0.001 0.000 0.312 707 V C -0.907 175.185 176.094 -0.003 0.000 1.061 707 V CA -0.193 62.102 62.300 -0.009 0.000 0.931 707 V CB 1.904 33.724 31.823 -0.004 0.000 1.010 707 V HN 1.129 nan 8.190 nan 0.000 0.433 708 C N 5.503 124.799 119.300 -0.007 0.000 2.994 708 C HA 0.923 5.383 4.460 -0.001 0.000 0.305 708 C C -0.961 174.007 174.990 -0.037 0.000 1.251 708 C CA -0.020 58.990 59.018 -0.013 0.000 1.478 708 C CB 1.480 29.209 27.740 -0.019 0.000 1.922 708 C HN 1.127 nan 8.230 nan 0.000 0.472 709 E N 2.785 122.959 120.200 -0.042 0.000 2.437 709 E HA 0.796 5.145 4.350 -0.001 0.000 0.280 709 E C -1.443 175.106 176.600 -0.085 0.000 1.044 709 E CA -0.760 55.570 56.400 -0.116 0.000 0.826 709 E CB 1.794 31.477 29.700 -0.030 0.000 1.358 709 E HN 1.375 nan 8.360 nan 0.000 0.459 710 A N 0.692 123.418 122.820 -0.157 0.000 2.590 710 A HA 0.502 4.822 4.320 -0.001 0.000 0.296 710 A C -1.674 175.872 177.584 -0.064 0.000 1.050 710 A CA -0.655 51.343 52.037 -0.065 0.000 0.697 710 A CB 1.663 20.631 19.000 -0.054 0.000 1.277 710 A HN 0.362 nan 8.150 nan 0.000 0.411 711 V N 3.278 123.214 119.914 0.036 0.000 2.398 711 V HA 0.447 4.567 4.120 -0.001 0.000 0.286 711 V C -0.502 175.614 176.094 0.036 0.000 1.026 711 V CA -0.544 61.799 62.300 0.072 0.000 0.868 711 V CB 1.366 33.264 31.823 0.125 0.000 0.982 711 V HN 0.648 nan 8.190 nan 0.000 0.443 712 I N 6.582 127.168 120.570 0.026 0.000 2.307 712 I HA 0.388 4.558 4.170 -0.001 0.000 0.289 712 I C -2.370 173.762 176.117 0.025 0.000 1.021 712 I CA -3.012 58.299 61.300 0.018 0.000 1.224 712 I CB 1.061 39.065 38.000 0.007 0.000 1.376 712 I HN 0.343 nan 8.210 nan 0.000 0.470 713 P HA 0.018 nan 4.420 nan 0.000 0.265 713 P C 0.811 178.122 177.300 0.018 0.000 1.187 713 P CA 0.192 63.305 63.100 0.022 0.000 0.766 713 P CB 0.833 32.544 31.700 0.018 0.000 0.820 714 A N 4.636 127.466 122.820 0.018 0.000 1.903 714 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 714 A C 2.115 179.706 177.584 0.012 0.000 1.191 714 A CA 2.118 54.164 52.037 0.015 0.000 0.638 714 A CB -1.218 17.791 19.000 0.014 0.000 0.823 714 A HN 0.584 nan 8.150 nan 0.000 0.451 715 K N -0.622 119.784 120.400 0.011 0.000 2.074 715 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 715 K C 1.818 178.423 176.600 0.009 0.000 1.048 715 K CA 1.859 58.151 56.287 0.009 0.000 0.926 715 K CB -0.301 32.203 32.500 0.008 0.000 0.713 715 K HN 0.290 nan 8.250 nan 0.000 0.444 716 V N 0.545 120.465 119.914 0.010 0.000 2.427 716 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 716 V C 2.246 178.345 176.094 0.008 0.000 1.051 716 V CA 1.360 63.665 62.300 0.009 0.000 1.048 716 V CB -0.089 31.740 31.823 0.010 0.000 0.666 716 V HN 0.151 nan 8.190 nan 0.000 0.456 717 V N 0.317 120.236 119.914 0.009 0.000 2.392 717 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 717 V C 2.516 178.614 176.094 0.006 0.000 1.059 717 V CA 2.503 64.808 62.300 0.008 0.000 1.051 717 V CB -0.830 30.999 31.823 0.010 0.000 0.658 717 V HN 0.537 nan 8.190 nan 0.000 0.455 718 R N 0.008 120.512 120.500 0.007 0.000 2.062 718 R HA -0.101 4.239 4.340 -0.001 0.000 0.226 718 R C 2.267 178.569 176.300 0.004 0.000 1.125 718 R CA 1.570 57.674 56.100 0.005 0.000 0.966 718 R CB -0.061 30.243 30.300 0.006 0.000 0.861 718 R HN 0.608 nan 8.270 nan 0.000 0.433 719 E N -0.418 119.785 120.200 0.005 0.000 2.060 719 E HA -0.069 4.281 4.350 -0.001 0.000 0.189 719 E C 1.982 178.584 176.600 0.004 0.000 0.974 719 E CA 1.077 57.480 56.400 0.004 0.000 0.808 719 E CB 0.288 29.991 29.700 0.005 0.000 0.768 719 E HN 0.131 nan 8.360 nan 0.000 0.453 720 V N 1.311 121.228 119.914 0.005 0.000 2.379 720 V HA -0.127 3.993 4.120 -0.001 0.000 0.243 720 V C 2.083 178.180 176.094 0.005 0.000 1.035 720 V CA 1.215 63.518 62.300 0.006 0.000 1.035 720 V CB -0.197 31.630 31.823 0.007 0.000 0.673 720 V HN 0.212 nan 8.190 nan 0.000 0.457 721 L N -0.551 120.674 121.223 0.004 0.000 2.567 721 L HA 0.191 4.531 4.340 -0.001 0.000 0.225 721 L C 0.681 177.551 176.870 0.001 0.000 1.119 721 L CA 0.027 54.868 54.840 0.003 0.000 0.871 721 L CB -0.081 41.980 42.059 0.003 0.000 1.036 721 L HN 0.225 nan 8.230 nan 0.000 0.459 722 K N 0.742 121.143 120.400 0.001 0.000 3.125 722 K HA -0.168 4.152 4.320 -0.001 0.000 0.268 722 K C 0.089 176.689 176.600 -0.000 0.000 1.078 722 K CA 0.967 57.254 56.287 0.000 0.000 0.775 722 K CB -2.282 30.217 32.500 -0.001 0.000 1.253 722 K HN 0.478 nan 8.250 nan 0.000 0.486 723 T N -1.915 112.640 114.554 0.001 0.000 2.630 723 T HA 0.604 4.953 4.350 -0.001 0.000 0.300 723 T C -1.205 173.497 174.700 0.004 0.000 1.261 723 T CA 0.330 62.431 62.100 0.001 0.000 1.060 723 T CB 1.564 70.432 68.868 -0.000 0.000 1.670 723 T HN 0.277 nan 8.240 nan 0.000 0.473 724 T N -1.204 113.353 114.554 0.005 0.000 2.916 724 T HA 0.496 4.845 4.350 -0.001 0.000 0.292 724 T C 1.062 175.768 174.700 0.010 0.000 1.064 724 T CA -0.151 61.954 62.100 0.008 0.000 1.011 724 T CB 1.065 69.937 68.868 0.007 0.000 1.152 724 T HN 0.458 nan 8.240 nan 0.000 0.510 725 T N 0.453 115.015 114.554 0.014 0.000 2.720 725 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 725 T C 1.679 176.390 174.700 0.019 0.000 1.037 725 T CA 1.969 64.081 62.100 0.019 0.000 1.144 725 T CB -0.422 68.460 68.868 0.024 0.000 0.864 725 T HN 0.851 nan 8.240 nan 0.000 0.444 726 E N 0.890 121.100 120.200 0.016 0.000 2.058 726 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 726 E C 2.348 178.955 176.600 0.012 0.000 0.997 726 E CA 1.199 57.608 56.400 0.014 0.000 0.801 726 E CB -0.234 29.472 29.700 0.011 0.000 0.746 726 E HN 0.485 nan 8.360 nan 0.000 0.450 727 A N 0.920 123.746 122.820 0.009 0.000 1.929 727 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 727 A C 2.219 179.807 177.584 0.007 0.000 1.176 727 A CA 1.335 53.376 52.037 0.007 0.000 0.628 727 A CB -0.357 18.646 19.000 0.004 0.000 0.816 727 A HN 0.289 nan 8.150 nan 0.000 0.444 728 M N -0.411 119.194 119.600 0.009 0.000 2.108 728 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 728 M C 2.172 178.481 176.300 0.014 0.000 1.066 728 M CA 1.474 56.780 55.300 0.009 0.000 1.107 728 M CB -1.115 31.491 32.600 0.010 0.000 1.356 728 M HN 0.425 nan 8.290 nan 0.000 0.406 729 I N -0.283 120.298 120.570 0.019 0.000 2.226 729 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 729 I C 2.518 178.647 176.117 0.021 0.000 1.100 729 I CA 1.271 62.586 61.300 0.025 0.000 1.374 729 I CB -0.370 37.648 38.000 0.029 0.000 1.057 729 I HN 0.398 nan 8.210 nan 0.000 0.413 730 E N 0.677 120.886 120.200 0.016 0.000 2.106 730 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 730 E C 2.268 178.876 176.600 0.012 0.000 0.984 730 E CA 1.286 57.694 56.400 0.013 0.000 0.806 730 E CB 0.217 29.922 29.700 0.010 0.000 0.750 730 E HN 0.272 nan 8.360 nan 0.000 0.458 731 V N 1.266 121.186 119.914 0.010 0.000 2.379 731 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 731 V C 2.203 178.305 176.094 0.013 0.000 1.044 731 V CA 1.925 64.229 62.300 0.007 0.000 1.036 731 V CB -0.789 31.034 31.823 0.000 0.000 0.664 731 V HN 0.326 nan 8.190 nan 0.000 0.453 732 N N 0.454 119.165 118.700 0.018 0.000 2.058 732 N HA -0.141 4.599 4.740 -0.001 0.000 0.191 732 N C 1.690 177.222 175.510 0.037 0.000 1.037 732 N CA 1.726 54.794 53.050 0.028 0.000 0.848 732 N CB -0.256 38.249 38.487 0.031 0.000 1.021 732 N HN 0.430 nan 8.380 nan 0.000 0.422 733 I N 0.425 121.015 120.570 0.032 0.000 2.151 733 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 733 I C 1.477 177.615 176.117 0.034 0.000 1.080 733 I CA 1.152 62.471 61.300 0.033 0.000 1.339 733 I CB -0.293 37.722 38.000 0.025 0.000 1.039 733 I HN 0.315 nan 8.210 nan 0.000 0.409 734 N N -0.009 118.706 118.700 0.026 0.000 2.422 734 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 734 N C 1.612 177.136 175.510 0.022 0.000 1.080 734 N CA 0.538 53.601 53.050 0.022 0.000 0.893 734 N CB 0.365 38.861 38.487 0.014 0.000 0.973 734 N HN 0.450 nan 8.380 nan 0.000 0.456 735 K N 0.901 121.315 120.400 0.023 0.000 2.214 735 K HA 0.121 4.440 4.320 -0.001 0.000 0.210 735 K C 1.127 177.748 176.600 0.035 0.000 1.036 735 K CA 0.264 56.561 56.287 0.017 0.000 0.958 735 K CB 0.187 32.690 32.500 0.005 0.000 0.973 735 K HN -0.144 nan 8.250 nan 0.000 0.466 736 N N 0.974 119.706 118.700 0.053 0.000 2.396 736 N HA -0.036 4.704 4.740 -0.001 0.000 0.180 736 N C 1.670 177.290 175.510 0.184 0.000 1.028 736 N CA 0.807 53.912 53.050 0.092 0.000 0.893 736 N CB 0.176 38.718 38.487 0.092 0.000 0.967 736 N HN 0.248 nan 8.380 nan 0.000 0.440 737 L N -0.955 120.355 121.223 0.145 0.000 2.546 737 L HA 0.133 4.472 4.340 -0.001 0.000 0.182 737 L C 2.016 178.977 176.870 0.152 0.000 1.167 737 L CA 0.243 55.186 54.840 0.172 0.000 0.845 737 L CB -0.555 41.544 42.059 0.068 0.000 1.134 737 L HN -0.177 nan 8.230 nan 0.000 0.500 738 V N 0.587 120.551 119.914 0.082 0.000 2.358 738 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 738 V C 2.539 178.663 176.094 0.051 0.000 1.047 738 V CA 2.073 64.409 62.300 0.060 0.000 1.035 738 V CB -1.210 30.634 31.823 0.035 0.000 0.658 738 V HN 0.594 nan 8.190 nan 0.000 0.452 739 G N -0.613 108.210 108.800 0.038 0.000 2.404 739 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 739 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 739 G C 1.833 176.726 174.900 -0.010 0.000 1.174 739 G CA 1.038 46.144 45.100 0.010 0.000 0.780 739 G HN 0.498 nan 8.290 nan 0.000 0.537 740 S N 1.032 116.725 115.700 -0.012 0.000 2.399 740 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 740 S C 2.704 177.254 174.600 -0.084 0.000 1.022 740 S CA 1.165 59.293 58.200 -0.120 0.000 0.983 740 S CB -0.265 62.778 63.200 -0.261 0.000 0.803 740 S HN 0.583 nan 8.310 nan 0.000 0.480 741 A N 1.647 124.507 122.820 0.067 0.000 1.897 741 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 741 A C 2.037 179.636 177.584 0.025 0.000 1.181 741 A CA 1.228 53.324 52.037 0.098 0.000 0.620 741 A CB -0.451 18.632 19.000 0.140 0.000 0.821 741 A HN 0.360 nan 8.150 nan 0.000 0.443 742 M N -0.141 119.466 119.600 0.012 0.000 2.279 742 M HA -0.015 4.465 4.480 -0.001 0.000 0.264 742 M C 2.205 178.492 176.300 -0.022 0.000 1.062 742 M CA 1.186 56.484 55.300 -0.003 0.000 1.099 742 M CB -1.546 31.052 32.600 -0.002 0.000 1.394 742 M HN 0.464 nan 8.290 nan 0.000 0.426 743 A N -0.466 122.329 122.820 -0.043 0.000 2.206 743 A HA 0.381 4.700 4.320 -0.001 0.000 0.211 743 A C 1.572 179.111 177.584 -0.074 0.000 1.158 743 A CA 0.860 52.860 52.037 -0.062 0.000 0.761 743 A CB -0.872 18.078 19.000 -0.084 0.000 0.801 743 A HN 0.643 nan 8.150 nan 0.000 0.473 744 G N -0.287 108.471 108.800 -0.069 0.000 2.256 744 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.272 744 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.272 744 G C 0.192 175.013 174.900 -0.131 0.000 1.076 744 G CA 0.540 45.595 45.100 -0.074 0.000 0.882 744 G HN 1.009 nan 8.290 nan 0.000 0.497 745 S N -0.377 115.195 115.700 -0.213 0.000 2.513 745 S HA 0.665 5.134 4.470 -0.001 0.000 0.276 745 S C 0.623 174.984 174.600 -0.399 0.000 1.254 745 S CA -0.777 57.205 58.200 -0.364 0.000 1.053 745 S CB 0.248 63.103 63.200 -0.575 0.000 0.958 745 S HN 0.361 nan 8.310 nan 0.000 0.491 746 I N 4.729 125.078 120.570 -0.369 0.000 2.330 746 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 746 I C 1.337 177.064 176.117 -0.650 0.000 1.025 746 I CA 0.189 61.245 61.300 -0.406 0.000 1.197 746 I CB 0.119 37.978 38.000 -0.236 0.000 1.358 746 I HN 1.023 nan 8.210 nan 0.000 0.467 747 G N 4.914 113.075 108.800 -1.065 0.000 2.175 747 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 747 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 747 G C 0.790 175.236 174.900 -0.756 0.000 0.982 747 G CA -0.040 44.209 45.100 -1.419 0.000 0.641 747 G HN 0.894 nan 8.290 nan 0.000 0.527 748 G N -0.098 108.255 108.800 -0.746 0.000 4.420 748 G HA2 0.490 4.449 3.960 -0.001 0.000 0.299 748 G HA3 0.490 4.449 3.960 -0.001 0.000 0.299 748 G C 0.025 174.631 174.900 -0.489 0.000 1.343 748 G CA -0.484 44.329 45.100 -0.479 0.000 1.272 748 G HN 0.397 nan 8.290 nan 0.000 0.610 749 Y N 1.623 121.834 120.300 -0.148 0.000 2.880 749 Y HA 0.254 4.803 4.550 -0.002 0.000 0.386 749 Y C 0.690 176.588 175.900 -0.003 0.000 1.172 749 Y CA -0.819 57.247 58.100 -0.057 0.000 1.770 749 Y CB -0.244 38.206 38.460 -0.015 0.000 1.809 749 Y HN 0.596 nan 8.280 nan 0.000 0.472 750 N N -1.914 116.822 118.700 0.060 0.000 3.020 750 N HA 0.627 5.367 4.740 -0.001 0.000 0.248 750 N C -0.024 175.509 175.510 0.039 0.000 1.480 750 N CA -0.501 52.589 53.050 0.066 0.000 0.874 750 N CB 0.726 39.254 38.487 0.068 0.000 1.433 750 N HN -0.039 nan 8.380 nan 0.000 0.530 751 A N -0.319 122.541 122.820 0.066 0.000 1.871 751 A HA 0.093 4.412 4.320 -0.001 0.000 0.211 751 A C 0.802 178.459 177.584 0.122 0.000 1.207 751 A CA 1.615 53.681 52.037 0.050 0.000 0.620 751 A CB -0.932 18.073 19.000 0.009 0.000 0.860 751 A HN 0.997 nan 8.150 nan 0.000 0.450 752 H N -4.913 114.140 119.070 -0.027 0.000 3.407 752 H HA 0.624 5.180 4.556 -0.000 0.000 0.222 752 H C 0.804 176.109 175.328 -0.039 0.000 1.357 752 H CA 0.095 56.122 56.048 -0.036 0.000 1.145 752 H CB -0.248 29.496 29.762 -0.031 0.000 2.622 752 H HN 0.262 nan 8.280 nan 0.000 0.556 753 A N 1.408 124.204 122.820 -0.040 0.000 1.927 753 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 753 A C 2.607 180.088 177.584 -0.171 0.000 1.185 753 A CA 2.370 54.337 52.037 -0.118 0.000 0.639 753 A CB -1.021 17.949 19.000 -0.050 0.000 0.820 753 A HN 0.791 nan 8.150 nan 0.000 0.451 754 A N -0.172 122.571 122.820 -0.128 0.000 1.978 754 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 754 A C 1.922 179.415 177.584 -0.151 0.000 1.170 754 A CA 1.948 53.902 52.037 -0.139 0.000 0.636 754 A CB -0.675 18.269 19.000 -0.093 0.000 0.810 754 A HN 0.571 nan 8.150 nan 0.000 0.448 755 N N -0.194 118.407 118.700 -0.164 0.000 2.104 755 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 755 N C 1.436 176.833 175.510 -0.187 0.000 1.024 755 N CA 1.619 54.574 53.050 -0.158 0.000 0.853 755 N CB -0.393 37.999 38.487 -0.159 0.000 1.008 755 N HN 0.454 nan 8.380 nan 0.000 0.424 756 I N 0.014 120.425 120.570 -0.264 0.000 2.277 756 I HA -0.119 4.050 4.170 -0.001 0.000 0.243 756 I C 2.207 178.233 176.117 -0.152 0.000 1.094 756 I CA 0.483 61.667 61.300 -0.193 0.000 1.393 756 I CB -0.576 37.300 38.000 -0.206 0.000 1.078 756 I HN -0.137 nan 8.210 nan 0.000 0.417 757 V N 0.271 120.057 119.914 -0.213 0.000 2.287 757 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 757 V C 2.482 178.363 176.094 -0.356 0.000 1.053 757 V CA 2.533 64.626 62.300 -0.346 0.000 1.027 757 V CB -1.168 30.364 31.823 -0.486 0.000 0.646 757 V HN 0.458 nan 8.190 nan 0.000 0.447 758 T N 0.307 114.715 114.554 -0.244 0.000 2.684 758 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 758 T C 2.052 176.745 174.700 -0.010 0.000 1.036 758 T CA 1.752 63.782 62.100 -0.118 0.000 1.148 758 T CB -0.482 68.335 68.868 -0.084 0.000 0.863 758 T HN 0.587 nan 8.240 nan 0.000 0.436 759 A N 1.114 123.918 122.820 -0.026 0.000 1.877 759 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 759 A C 2.304 179.916 177.584 0.048 0.000 1.186 759 A CA 1.293 53.335 52.037 0.008 0.000 0.620 759 A CB -0.776 18.216 19.000 -0.014 0.000 0.822 759 A HN 0.538 nan 8.150 nan 0.000 0.443 760 I N -2.036 118.573 120.570 0.064 0.000 2.315 760 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 760 I C 2.354 178.588 176.117 0.194 0.000 1.117 760 I CA 1.144 62.510 61.300 0.110 0.000 1.404 760 I CB -0.407 37.660 38.000 0.112 0.000 1.071 760 I HN 0.323 nan 8.210 nan 0.000 0.419 761 Y N 0.891 121.176 120.300 -0.024 0.000 2.200 761 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 761 Y C 2.437 178.331 175.900 -0.009 0.000 1.137 761 Y CA 1.098 59.188 58.100 -0.017 0.000 1.163 761 Y CB -0.593 37.858 38.460 -0.016 0.000 0.988 761 Y HN 0.067 nan 8.280 nan 0.000 0.518 762 I N -0.770 119.891 120.570 0.153 0.000 2.252 762 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 762 I C 2.521 178.667 176.117 0.050 0.000 1.102 762 I CA 1.220 62.569 61.300 0.082 0.000 1.385 762 I CB -0.574 37.465 38.000 0.065 0.000 1.064 762 I HN 0.125 nan 8.210 nan 0.000 0.414 763 A N -0.568 122.281 122.820 0.048 0.000 1.972 763 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 763 A C 2.011 179.601 177.584 0.010 0.000 1.169 763 A CA 1.527 53.580 52.037 0.028 0.000 0.635 763 A CB -0.834 18.183 19.000 0.028 0.000 0.810 763 A HN 0.580 nan 8.150 nan 0.000 0.446 764 C N -0.992 118.307 119.300 -0.001 0.000 2.778 764 C HA 0.527 4.986 4.460 -0.001 0.000 0.294 764 C C 1.702 176.654 174.990 -0.063 0.000 1.331 764 C CA -0.200 58.797 59.018 -0.035 0.000 1.741 764 C CB -1.049 26.661 27.740 -0.050 0.000 2.106 764 C HN 1.062 nan 8.230 nan 0.000 0.603 765 G N 1.351 110.125 108.800 -0.043 0.000 2.160 765 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.251 765 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.251 765 G C 0.038 174.888 174.900 -0.082 0.000 1.008 765 G CA 0.074 45.147 45.100 -0.044 0.000 0.724 765 G HN 0.515 nan 8.290 nan 0.000 0.514 766 Q N 0.103 119.818 119.800 -0.143 0.000 2.316 766 Q HA 0.338 4.678 4.340 -0.001 0.000 0.215 766 Q C 0.002 175.949 176.000 -0.089 0.000 1.020 766 Q CA -0.519 55.136 55.803 -0.247 0.000 0.970 766 Q CB 0.526 28.834 28.738 -0.717 0.000 1.187 766 Q HN 0.328 nan 8.270 nan 0.000 0.546 767 D N 0.174 120.538 120.400 -0.059 0.000 2.393 767 D HA 0.218 4.858 4.640 -0.001 0.000 0.232 767 D C 0.342 176.736 176.300 0.158 0.000 1.192 767 D CA -0.076 53.950 54.000 0.044 0.000 0.882 767 D CB 0.804 41.627 40.800 0.038 0.000 1.038 767 D HN 0.522 nan 8.370 nan 0.000 0.499 768 A N 3.760 126.672 122.820 0.152 0.000 2.070 768 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 768 A C 2.062 179.717 177.584 0.118 0.000 1.159 768 A CA 1.527 53.673 52.037 0.181 0.000 0.656 768 A CB -0.180 18.887 19.000 0.112 0.000 0.800 768 A HN 0.610 nan 8.150 nan 0.000 0.453 769 A N -0.703 122.172 122.820 0.091 0.000 2.067 769 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 769 A C 1.896 179.519 177.584 0.065 0.000 1.158 769 A CA 1.296 53.369 52.037 0.060 0.000 0.661 769 A CB -0.403 18.627 19.000 0.050 0.000 0.801 769 A HN 0.648 nan 8.150 nan 0.000 0.452 770 Q N 0.364 120.231 119.800 0.112 0.000 2.466 770 Q HA -0.100 4.239 4.340 -0.001 0.000 0.210 770 Q C 1.297 177.340 176.000 0.072 0.000 0.961 770 Q CA 0.476 56.350 55.803 0.118 0.000 0.953 770 Q CB -0.162 28.680 28.738 0.174 0.000 1.011 770 Q HN 0.885 nan 8.270 nan 0.000 0.516 771 N N -0.240 118.458 118.700 -0.004 0.000 2.348 771 N HA -0.140 4.599 4.740 -0.001 0.000 0.185 771 N C 1.365 176.826 175.510 -0.080 0.000 1.019 771 N CA 1.012 53.979 53.050 -0.137 0.000 0.880 771 N CB -0.558 37.838 38.487 -0.153 0.000 0.965 771 N HN 0.049 nan 8.380 nan 0.000 0.437 772 V N 0.807 120.702 119.914 -0.031 0.000 2.220 772 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 772 V C 2.639 178.721 176.094 -0.021 0.000 1.049 772 V CA 2.308 64.593 62.300 -0.026 0.000 1.003 772 V CB -1.321 30.497 31.823 -0.008 0.000 0.634 772 V HN 0.571 nan 8.190 nan 0.000 0.444 773 G N -1.354 107.449 108.800 0.005 0.000 2.426 773 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.214 773 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.214 773 G C 1.766 176.684 174.900 0.031 0.000 1.156 773 G CA 0.850 45.965 45.100 0.026 0.000 0.802 773 G HN 0.493 nan 8.290 nan 0.000 0.534 774 S N 1.053 116.759 115.700 0.010 0.000 2.442 774 S HA -0.057 4.412 4.470 -0.001 0.000 0.236 774 S C 2.480 177.045 174.600 -0.059 0.000 1.007 774 S CA 1.125 59.321 58.200 -0.008 0.000 0.965 774 S CB -0.056 63.124 63.200 -0.033 0.000 0.773 774 S HN 0.318 nan 8.310 nan 0.000 0.504 775 S N 1.734 117.385 115.700 -0.082 0.000 2.522 775 S HA 0.108 4.577 4.470 -0.001 0.000 0.227 775 S C 0.447 175.041 174.600 -0.010 0.000 0.986 775 S CA -0.153 57.999 58.200 -0.080 0.000 0.929 775 S CB -0.246 62.893 63.200 -0.102 0.000 0.769 775 S HN 0.444 nan 8.310 nan 0.000 0.529 776 N N 1.778 120.503 118.700 0.043 0.000 2.223 776 N HA 0.021 4.760 4.740 -0.001 0.000 0.271 776 N C -0.589 175.073 175.510 0.254 0.000 1.315 776 N CA 0.455 53.595 53.050 0.150 0.000 0.835 776 N CB 0.104 38.779 38.487 0.314 0.000 1.066 776 N HN 0.269 nan 8.380 nan 0.000 0.486 777 C N 3.954 123.423 119.300 0.282 0.000 3.046 777 C HA 0.522 4.982 4.460 -0.001 0.000 0.388 777 C C -0.760 174.438 174.990 0.347 0.000 1.041 777 C CA -1.001 58.188 59.018 0.284 0.000 1.241 777 C CB 0.340 28.155 27.740 0.125 0.000 1.638 777 C HN 0.754 nan 8.230 nan 0.000 0.539 778 I N 5.171 125.984 120.570 0.405 0.000 2.362 778 I HA 0.530 4.699 4.170 -0.001 0.000 0.289 778 I C -0.100 176.123 176.117 0.177 0.000 0.994 778 I CA 0.368 61.871 61.300 0.337 0.000 1.158 778 I CB 1.693 39.932 38.000 0.398 0.000 1.315 778 I HN 0.741 nan 8.210 nan 0.000 0.451 779 T N 8.312 122.950 114.554 0.141 0.000 2.749 779 T HA 0.520 4.869 4.350 -0.001 0.000 0.287 779 T C -0.286 174.454 174.700 0.067 0.000 0.970 779 T CA -0.345 61.803 62.100 0.080 0.000 0.980 779 T CB 0.646 69.556 68.868 0.070 0.000 0.924 779 T HN 0.352 nan 8.240 nan 0.000 0.456 780 L N 3.833 125.083 121.223 0.044 0.000 2.346 780 L HA 0.700 5.040 4.340 -0.001 0.000 0.274 780 L C -0.297 176.595 176.870 0.037 0.000 1.007 780 L CA -0.853 54.020 54.840 0.056 0.000 0.818 780 L CB 1.909 44.021 42.059 0.089 0.000 1.284 780 L HN 0.433 nan 8.230 nan 0.000 0.424 781 M N 2.431 122.071 119.600 0.066 0.000 2.324 781 M HA 0.438 4.918 4.480 -0.001 0.000 0.288 781 M C -1.344 175.023 176.300 0.111 0.000 1.097 781 M CA -0.387 54.953 55.300 0.067 0.000 0.928 781 M CB 3.068 35.688 32.600 0.033 0.000 1.648 781 M HN 0.567 nan 8.290 nan 0.000 0.460 782 E N 1.007 121.307 120.200 0.167 0.000 2.416 782 E HA 0.737 5.086 4.350 -0.001 0.000 0.273 782 E C -1.083 175.588 176.600 0.119 0.000 0.935 782 E CA -1.017 55.466 56.400 0.138 0.000 0.784 782 E CB 2.315 32.105 29.700 0.151 0.000 1.301 782 E HN 0.724 nan 8.360 nan 0.000 0.454 783 A N 1.086 123.948 122.820 0.070 0.000 2.407 783 A HA 0.542 4.861 4.320 -0.001 0.000 0.248 783 A C -0.148 177.467 177.584 0.051 0.000 1.082 783 A CA 0.086 52.155 52.037 0.054 0.000 0.785 783 A CB 0.951 19.969 19.000 0.031 0.000 1.020 783 A HN 0.322 nan 8.150 nan 0.000 0.489 784 S N -0.526 115.205 115.700 0.051 0.000 2.638 784 S HA 0.792 5.261 4.470 -0.001 0.000 0.274 784 S C -0.128 174.490 174.600 0.029 0.000 1.157 784 S CA 0.691 58.916 58.200 0.041 0.000 0.826 784 S CB 1.253 64.508 63.200 0.091 0.000 1.139 784 S HN 2.769 nan 8.310 nan 0.000 0.474 785 G N 2.599 111.410 108.800 0.018 0.000 2.756 785 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.678 785 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.678 785 G C -2.324 172.580 174.900 0.007 0.000 1.349 785 G CA -0.227 44.882 45.100 0.015 0.000 0.847 785 G HN 0.594 nan 8.290 nan 0.000 0.548 786 P HA -0.066 nan 4.420 nan 0.000 0.214 786 P C 1.994 179.296 177.300 0.004 0.000 1.163 786 P CA 2.985 66.087 63.100 0.003 0.000 0.889 786 P CB -0.182 31.521 31.700 0.004 0.000 0.790 787 T N -5.212 109.346 114.554 0.006 0.000 3.188 787 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 787 T C 0.677 175.381 174.700 0.008 0.000 1.077 787 T CA -0.198 61.906 62.100 0.006 0.000 0.967 787 T CB -1.408 67.464 68.868 0.007 0.000 1.006 787 T HN 0.170 nan 8.240 nan 0.000 0.552 788 N N 0.855 119.560 118.700 0.009 0.000 2.725 788 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 788 N C 0.354 175.874 175.510 0.017 0.000 1.103 788 N CA 0.873 53.930 53.050 0.012 0.000 0.707 788 N CB -0.492 38.000 38.487 0.008 0.000 1.043 788 N HN 0.679 nan 8.380 nan 0.000 0.553 789 E N -0.456 119.755 120.200 0.018 0.000 2.473 789 E HA 0.040 4.390 4.350 -0.001 0.000 0.204 789 E C -0.542 176.073 176.600 0.025 0.000 0.994 789 E CA -0.087 56.324 56.400 0.019 0.000 0.945 789 E CB 0.369 30.078 29.700 0.014 0.000 0.990 789 E HN 0.315 nan 8.360 nan 0.000 0.493 790 D N 0.947 121.365 120.400 0.031 0.000 2.264 790 D HA 0.142 4.782 4.640 -0.001 0.000 0.249 790 D C -0.330 176.004 176.300 0.057 0.000 1.070 790 D CA -0.183 53.841 54.000 0.040 0.000 0.912 790 D CB 1.644 42.470 40.800 0.044 0.000 1.193 790 D HN 0.040 nan 8.370 nan 0.000 0.427 791 L N 2.942 124.198 121.223 0.056 0.000 2.255 791 L HA 0.212 4.552 4.340 -0.001 0.000 0.289 791 L C -0.981 175.942 176.870 0.089 0.000 1.046 791 L CA -0.852 54.025 54.840 0.063 0.000 0.816 791 L CB 0.277 42.354 42.059 0.030 0.000 1.197 791 L HN 0.316 nan 8.230 nan 0.000 0.427 792 Y N 6.470 126.776 120.300 0.010 0.000 2.359 792 Y HA 0.433 4.982 4.550 -0.001 0.000 0.334 792 Y C -0.597 175.311 175.900 0.013 0.000 1.058 792 Y CA -0.204 57.902 58.100 0.010 0.000 1.244 792 Y CB 0.898 39.363 38.460 0.008 0.000 1.187 792 Y HN 0.576 nan 8.280 nan 0.000 0.510 793 I N 6.459 126.661 120.570 -0.613 0.000 2.545 793 I HA 0.594 4.763 4.170 -0.001 0.000 0.292 793 I C -1.282 174.433 176.117 -0.670 0.000 1.040 793 I CA -0.324 60.690 61.300 -0.477 0.000 1.068 793 I CB 1.450 39.328 38.000 -0.203 0.000 1.251 793 I HN 0.746 nan 8.210 nan 0.000 0.424 794 S N 5.838 121.289 115.700 -0.415 0.000 2.549 794 S HA 0.690 5.160 4.470 -0.001 0.000 0.280 794 S C -1.196 173.358 174.600 -0.077 0.000 1.109 794 S CA -0.700 57.361 58.200 -0.231 0.000 0.905 794 S CB 1.511 64.630 63.200 -0.135 0.000 1.081 794 S HN 0.690 nan 8.310 nan 0.000 0.477 795 C N 2.092 121.368 119.300 -0.040 0.000 2.408 795 C HA 0.837 5.297 4.460 -0.001 0.000 0.321 795 C C -0.035 174.965 174.990 0.017 0.000 1.245 795 C CA -0.381 58.642 59.018 0.008 0.000 1.523 795 C CB 1.154 28.898 27.740 0.006 0.000 2.178 795 C HN 0.962 nan 8.230 nan 0.000 0.488 796 T N 4.691 119.271 114.554 0.043 0.000 2.786 796 T HA 0.540 4.889 4.350 -0.001 0.000 0.283 796 T C -0.424 174.303 174.700 0.045 0.000 0.992 796 T CA -0.239 61.871 62.100 0.017 0.000 0.954 796 T CB 0.745 69.603 68.868 -0.017 0.000 0.934 796 T HN 0.562 nan 8.240 nan 0.000 0.440 797 M N 5.136 124.746 119.600 0.017 0.000 1.999 797 M HA 0.267 4.747 4.480 -0.001 0.000 0.299 797 M C -1.982 174.319 176.300 0.001 0.000 0.900 797 M CA -2.088 53.243 55.300 0.050 0.000 0.904 797 M CB 2.485 35.111 32.600 0.043 0.000 1.477 797 M HN 0.260 nan 8.290 nan 0.000 0.403 798 P HA 0.007 nan 4.420 nan 0.000 0.241 798 P C 0.200 177.486 177.300 -0.023 0.000 1.191 798 P CA 0.695 63.740 63.100 -0.090 0.000 0.771 798 P CB 0.219 31.770 31.700 -0.247 0.000 0.929 799 S N -1.121 114.600 115.700 0.034 0.000 2.598 799 S HA 0.328 4.797 4.470 -0.001 0.000 0.209 799 S C -0.114 174.522 174.600 0.060 0.000 1.029 799 S CA -0.642 57.584 58.200 0.045 0.000 1.172 799 S CB -1.228 62.012 63.200 0.066 0.000 1.427 799 S HN -0.094 nan 8.310 nan 0.000 0.418 800 I N 2.389 122.993 120.570 0.057 0.000 2.406 800 I HA 0.162 4.331 4.170 -0.001 0.000 0.293 800 I C 0.127 176.307 176.117 0.104 0.000 1.101 800 I CA 0.183 61.540 61.300 0.095 0.000 1.334 800 I CB 0.288 38.337 38.000 0.081 0.000 1.421 800 I HN 0.407 nan 8.210 nan 0.000 0.513 801 E N 7.632 127.923 120.200 0.152 0.000 2.046 801 E HA 0.635 4.984 4.350 -0.001 0.000 0.279 801 E C -0.614 176.025 176.600 0.066 0.000 0.989 801 E CA -0.188 56.276 56.400 0.106 0.000 0.798 801 E CB 1.727 31.493 29.700 0.109 0.000 1.086 801 E HN 0.489 nan 8.360 nan 0.000 0.399 802 I N 1.461 122.018 120.570 -0.020 0.000 2.984 802 I HA 0.670 4.839 4.170 -0.001 0.000 0.303 802 I C -1.096 174.954 176.117 -0.111 0.000 1.381 802 I CA -0.507 60.716 61.300 -0.128 0.000 0.988 802 I CB 2.216 40.158 38.000 -0.096 0.000 1.307 802 I HN 0.590 nan 8.210 nan 0.000 0.460 803 G N 0.790 109.502 108.800 -0.147 0.000 2.632 803 G HA2 0.439 4.399 3.960 -0.001 0.000 0.292 803 G HA3 0.439 4.399 3.960 -0.001 0.000 0.292 803 G C -0.437 174.396 174.900 -0.112 0.000 1.465 803 G CA 0.243 45.277 45.100 -0.110 0.000 0.824 803 G HN 0.621 nan 8.290 nan 0.000 0.509 804 T N -2.619 111.881 114.554 -0.089 0.000 3.040 804 T HA 0.450 4.800 4.350 -0.001 0.000 0.266 804 T C 0.523 175.189 174.700 -0.057 0.000 1.005 804 T CA 0.623 62.679 62.100 -0.074 0.000 0.906 804 T CB -0.126 68.704 68.868 -0.064 0.000 1.082 804 T HN 1.603 nan 8.240 nan 0.000 0.531 805 V N -2.257 117.625 119.914 -0.054 0.000 2.925 805 V HA 0.952 5.072 4.120 -0.001 0.000 0.311 805 V C 0.221 176.299 176.094 -0.027 0.000 1.104 805 V CA -0.281 61.999 62.300 -0.033 0.000 0.954 805 V CB 0.876 32.687 31.823 -0.020 0.000 1.022 805 V HN 0.912 nan 8.190 nan 0.000 0.427 806 G N 1.090 109.880 108.800 -0.015 0.000 2.746 806 G HA2 0.452 4.411 3.960 -0.001 0.000 0.685 806 G HA3 0.452 4.411 3.960 -0.001 0.000 0.685 806 G C 0.737 175.628 174.900 -0.015 0.000 1.350 806 G CA 0.145 45.241 45.100 -0.008 0.000 0.837 806 G HN 3.031 nan 8.290 nan 0.000 0.564 807 G N -0.429 108.368 108.800 -0.005 0.000 2.582 807 G HA2 0.161 4.121 3.960 -0.001 0.000 0.288 807 G HA3 0.161 4.121 3.960 -0.001 0.000 0.288 807 G C 1.944 176.842 174.900 -0.004 0.000 1.247 807 G CA 1.994 47.093 45.100 -0.003 0.000 0.972 807 G HN 2.521 nan 8.290 nan 0.000 0.557 808 G N -0.710 108.085 108.800 -0.007 0.000 2.509 808 G HA2 0.149 4.108 3.960 -0.001 0.000 0.218 808 G HA3 0.149 4.108 3.960 -0.001 0.000 0.218 808 G C 1.894 176.783 174.900 -0.018 0.000 1.124 808 G CA 2.280 47.379 45.100 -0.003 0.000 0.776 808 G HN 1.946 nan 8.290 nan 0.000 0.547 809 T N -1.741 112.793 114.554 -0.032 0.000 3.072 809 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 809 T C 1.933 176.614 174.700 -0.031 0.000 1.127 809 T CA 0.898 62.975 62.100 -0.038 0.000 1.107 809 T CB -0.248 68.590 68.868 -0.050 0.000 0.910 809 T HN 0.138 nan 8.240 nan 0.000 0.513 810 N N 0.832 119.517 118.700 -0.024 0.000 2.459 810 N HA 0.135 4.875 4.740 -0.001 0.000 0.181 810 N C 0.384 175.870 175.510 -0.039 0.000 1.046 810 N CA 0.284 53.318 53.050 -0.025 0.000 0.904 810 N CB -0.206 38.272 38.487 -0.015 0.000 0.964 810 N HN 0.538 nan 8.380 nan 0.000 0.444 811 L N 0.828 122.028 121.223 -0.038 0.000 2.375 811 L HA 0.211 4.550 4.340 -0.001 0.000 0.271 811 L C 1.822 178.649 176.870 -0.073 0.000 1.107 811 L CA -0.456 54.347 54.840 -0.062 0.000 0.806 811 L CB 1.194 43.237 42.059 -0.027 0.000 1.146 811 L HN -0.091 nan 8.230 nan 0.000 0.447 812 L N 1.855 123.010 121.223 -0.112 0.000 2.056 812 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 812 L C -0.430 176.394 176.870 -0.077 0.000 1.078 812 L CA 1.246 56.026 54.840 -0.100 0.000 0.749 812 L CB -1.387 40.594 42.059 -0.130 0.000 0.901 812 L HN 0.575 nan 8.230 nan 0.000 0.433 813 P HA -0.161 nan 4.420 nan 0.000 0.216 813 P C 1.421 178.704 177.300 -0.027 0.000 1.153 813 P CA 1.079 64.151 63.100 -0.046 0.000 0.848 813 P CB 0.087 31.767 31.700 -0.033 0.000 0.787 814 Q N -0.330 119.456 119.800 -0.024 0.000 2.084 814 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 814 Q C 2.324 178.309 176.000 -0.025 0.000 0.978 814 Q CA 1.614 57.406 55.803 -0.019 0.000 0.844 814 Q CB -0.866 27.861 28.738 -0.018 0.000 0.898 814 Q HN 0.381 nan 8.270 nan 0.000 0.426 815 Q N -0.761 119.020 119.800 -0.032 0.000 2.226 815 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 815 Q C 1.963 177.949 176.000 -0.023 0.000 0.975 815 Q CA 0.992 56.777 55.803 -0.030 0.000 0.866 815 Q CB -0.154 28.562 28.738 -0.036 0.000 0.915 815 Q HN 0.432 nan 8.270 nan 0.000 0.440 816 A N 0.276 123.081 122.820 -0.024 0.000 1.877 816 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 816 A C 2.284 179.864 177.584 -0.006 0.000 1.186 816 A CA 1.384 53.411 52.037 -0.016 0.000 0.620 816 A CB -0.976 18.013 19.000 -0.019 0.000 0.822 816 A HN 0.495 nan 8.150 nan 0.000 0.443 817 C N -0.840 118.457 119.300 -0.005 0.000 2.425 817 C HA -0.003 4.457 4.460 -0.001 0.000 0.277 817 C C 2.644 177.636 174.990 0.003 0.000 1.280 817 C CA 0.931 59.950 59.018 0.003 0.000 1.744 817 C CB -1.507 26.235 27.740 0.002 0.000 1.989 817 C HN 0.613 nan 8.230 nan 0.000 0.491 818 L N 0.030 121.249 121.223 -0.007 0.000 2.093 818 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 818 L C 2.737 179.612 176.870 0.008 0.000 1.085 818 L CA 1.425 56.260 54.840 -0.009 0.000 0.755 818 L CB -0.659 41.386 42.059 -0.023 0.000 0.904 818 L HN 0.428 nan 8.230 nan 0.000 0.435 819 Q N -0.637 119.166 119.800 0.007 0.000 2.119 819 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 819 Q C 2.350 178.367 176.000 0.029 0.000 0.972 819 Q CA 1.244 57.055 55.803 0.014 0.000 0.847 819 Q CB -0.081 28.659 28.738 0.003 0.000 0.903 819 Q HN 0.512 nan 8.270 nan 0.000 0.433 820 M N 0.192 119.810 119.600 0.031 0.000 2.106 820 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 820 M C 1.824 178.178 176.300 0.089 0.000 1.068 820 M CA 1.510 56.838 55.300 0.047 0.000 1.100 820 M CB -0.243 32.384 32.600 0.044 0.000 1.351 820 M HN 0.229 nan 8.290 nan 0.000 0.404 821 L N -0.934 120.349 121.223 0.099 0.000 2.492 821 L HA 0.104 4.443 4.340 -0.001 0.000 0.223 821 L C 1.358 178.346 176.870 0.196 0.000 1.132 821 L CA 0.336 55.282 54.840 0.177 0.000 0.850 821 L CB -0.545 41.556 42.059 0.069 0.000 0.966 821 L HN 0.633 nan 8.230 nan 0.000 0.454 822 G N 0.605 109.469 108.800 0.108 0.000 2.147 822 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 822 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 822 G C 0.610 175.551 174.900 0.067 0.000 1.005 822 G CA 0.408 45.560 45.100 0.086 0.000 0.713 822 G HN 0.375 nan 8.290 nan 0.000 0.515 823 V N -3.181 116.758 119.914 0.042 0.000 3.253 823 V HA 0.485 4.604 4.120 -0.001 0.000 0.320 823 V C 0.734 176.823 176.094 -0.009 0.000 1.442 823 V CA 0.492 62.799 62.300 0.012 0.000 1.097 823 V CB 0.855 32.672 31.823 -0.011 0.000 1.008 823 V HN 0.423 nan 8.190 nan 0.000 0.463 824 Q N 2.111 121.909 119.800 -0.004 0.000 2.300 824 Q HA 0.439 4.778 4.340 -0.001 0.000 0.280 824 Q C 0.758 176.749 176.000 -0.016 0.000 1.033 824 Q CA 1.867 57.661 55.803 -0.014 0.000 0.903 824 Q CB 0.818 29.550 28.738 -0.011 0.000 1.195 824 Q HN 1.179 nan 8.270 nan 0.000 0.386 825 G N 2.636 111.423 108.800 -0.023 0.000 2.750 825 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.228 825 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.228 825 G C -0.583 174.304 174.900 -0.022 0.000 1.367 825 G CA -0.260 44.829 45.100 -0.019 0.000 0.871 825 G HN 1.063 nan 8.290 nan 0.000 0.560 826 A N -1.153 121.660 122.820 -0.012 0.000 2.425 826 A HA 0.500 4.819 4.320 -0.001 0.000 0.249 826 A C 0.932 178.510 177.584 -0.009 0.000 1.084 826 A CA 0.783 52.810 52.037 -0.017 0.000 0.781 826 A CB 0.567 19.576 19.000 0.016 0.000 1.019 826 A HN 2.315 nan 8.150 nan 0.000 0.490 827 C N 3.657 122.944 119.300 -0.021 0.000 2.322 827 C HA 0.359 4.819 4.460 -0.001 0.000 0.343 827 C C 1.412 176.409 174.990 0.012 0.000 1.190 827 C CA -0.629 58.386 59.018 -0.006 0.000 1.704 827 C CB -1.504 26.227 27.740 -0.014 0.000 2.293 827 C HN 0.975 nan 8.230 nan 0.000 0.523 828 K N 2.381 122.795 120.400 0.024 0.000 2.103 828 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 828 K C 1.328 177.953 176.600 0.041 0.000 1.052 828 K CA 1.594 57.905 56.287 0.040 0.000 0.945 828 K CB 0.092 32.612 32.500 0.033 0.000 0.722 828 K HN 0.671 nan 8.250 nan 0.000 0.443 829 D N 0.749 121.167 120.400 0.029 0.000 2.084 829 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 829 D C 0.505 176.825 176.300 0.033 0.000 0.990 829 D CA 1.229 55.246 54.000 0.028 0.000 0.826 829 D CB -0.043 40.769 40.800 0.021 0.000 0.971 829 D HN -0.012 nan 8.370 nan 0.000 0.453 830 N N -0.078 118.636 118.700 0.025 0.000 2.716 830 N HA 0.218 4.958 4.740 -0.001 0.000 0.253 830 N C -2.855 172.656 175.510 0.002 0.000 1.170 830 N CA -1.733 51.330 53.050 0.022 0.000 0.807 830 N CB 1.359 39.855 38.487 0.014 0.000 1.183 830 N HN -0.233 nan 8.380 nan 0.000 0.524 831 P HA 0.062 nan 4.420 nan 0.000 0.257 831 P C 0.772 177.984 177.300 -0.147 0.000 1.162 831 P CA 1.110 64.166 63.100 -0.074 0.000 0.762 831 P CB 0.306 32.022 31.700 0.027 0.000 0.753 832 G N 3.090 111.777 108.800 -0.187 0.000 2.179 832 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 832 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 832 G C 1.092 175.938 174.900 -0.089 0.000 0.990 832 G CA 0.212 45.215 45.100 -0.162 0.000 0.646 832 G HN 0.478 nan 8.290 nan 0.000 0.517 833 E N 0.783 120.946 120.200 -0.062 0.000 2.208 833 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 833 E C 2.298 178.879 176.600 -0.032 0.000 0.988 833 E CA 1.263 57.643 56.400 -0.034 0.000 0.828 833 E CB -0.189 29.502 29.700 -0.014 0.000 0.763 833 E HN 0.471 nan 8.360 nan 0.000 0.478 834 N N -0.052 118.624 118.700 -0.041 0.000 2.188 834 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 834 N C 1.482 176.960 175.510 -0.053 0.000 1.018 834 N CA 1.283 54.311 53.050 -0.036 0.000 0.858 834 N CB -0.315 38.151 38.487 -0.036 0.000 0.989 834 N HN 0.219 nan 8.380 nan 0.000 0.426 835 A N 1.385 124.165 122.820 -0.068 0.000 1.898 835 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 835 A C 2.245 179.793 177.584 -0.060 0.000 1.181 835 A CA 0.994 52.987 52.037 -0.072 0.000 0.620 835 A CB -0.332 18.619 19.000 -0.082 0.000 0.819 835 A HN 0.214 nan 8.150 nan 0.000 0.442 836 R N -1.073 119.396 120.500 -0.051 0.000 2.073 836 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 836 R C 2.495 178.768 176.300 -0.046 0.000 1.134 836 R CA 1.682 57.758 56.100 -0.040 0.000 0.952 836 R CB -0.307 29.975 30.300 -0.030 0.000 0.850 836 R HN 0.615 nan 8.270 nan 0.000 0.433 837 Q N 0.995 120.768 119.800 -0.046 0.000 2.135 837 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 837 Q C 1.880 177.803 176.000 -0.129 0.000 0.981 837 Q CA 1.380 57.144 55.803 -0.064 0.000 0.856 837 Q CB -0.243 28.480 28.738 -0.024 0.000 0.902 837 Q HN 0.231 nan 8.270 nan 0.000 0.425 838 L N -0.077 121.082 121.223 -0.107 0.000 2.093 838 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 838 L C 2.058 178.872 176.870 -0.094 0.000 1.085 838 L CA 2.055 56.822 54.840 -0.121 0.000 0.755 838 L CB -1.077 40.924 42.059 -0.096 0.000 0.904 838 L HN 0.255 nan 8.230 nan 0.000 0.435 839 A N -0.409 122.374 122.820 -0.061 0.000 1.877 839 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 839 A C 2.410 179.965 177.584 -0.048 0.000 1.186 839 A CA 1.723 53.744 52.037 -0.027 0.000 0.620 839 A CB -0.537 18.453 19.000 -0.015 0.000 0.822 839 A HN 0.474 nan 8.150 nan 0.000 0.443 840 R N -0.665 119.792 120.500 -0.073 0.000 2.091 840 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 840 R C 2.023 178.243 176.300 -0.133 0.000 1.136 840 R CA 1.718 57.769 56.100 -0.083 0.000 0.959 840 R CB -0.589 29.669 30.300 -0.071 0.000 0.856 840 R HN 0.591 nan 8.270 nan 0.000 0.437 841 I N 0.248 120.678 120.570 -0.233 0.000 2.286 841 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 841 I C 2.319 178.343 176.117 -0.154 0.000 1.115 841 I CA 1.037 62.148 61.300 -0.316 0.000 1.392 841 I CB -0.199 37.507 38.000 -0.490 0.000 1.065 841 I HN -0.036 nan 8.210 nan 0.000 0.418 842 V N -0.153 119.707 119.914 -0.090 0.000 2.358 842 V HA -0.337 3.783 4.120 -0.001 0.000 0.246 842 V C 2.533 178.604 176.094 -0.038 0.000 1.047 842 V CA 1.930 64.212 62.300 -0.031 0.000 1.035 842 V CB -0.416 31.435 31.823 0.047 0.000 0.658 842 V HN 0.652 nan 8.190 nan 0.000 0.452 843 C N 0.709 119.986 119.300 -0.037 0.000 2.440 843 C HA -0.011 4.448 4.460 -0.001 0.000 0.278 843 C C 2.923 177.893 174.990 -0.032 0.000 1.295 843 C CA 0.820 59.821 59.018 -0.028 0.000 1.738 843 C CB -1.482 26.245 27.740 -0.021 0.000 1.987 843 C HN 0.635 nan 8.230 nan 0.000 0.492 844 G N -0.403 108.372 108.800 -0.042 0.000 2.402 844 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 844 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 844 G C 1.777 176.664 174.900 -0.023 0.000 1.162 844 G CA 1.584 46.667 45.100 -0.029 0.000 0.777 844 G HN 0.534 nan 8.290 nan 0.000 0.539 845 T N 0.794 115.327 114.554 -0.035 0.000 2.857 845 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 845 T C 2.515 177.191 174.700 -0.040 0.000 1.048 845 T CA 0.927 63.010 62.100 -0.029 0.000 1.139 845 T CB -0.139 68.708 68.868 -0.035 0.000 0.874 845 T HN 0.047 nan 8.240 nan 0.000 0.455 846 V N 1.757 121.640 119.914 -0.051 0.000 2.332 846 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 846 V C 2.437 178.516 176.094 -0.025 0.000 1.055 846 V CA 1.788 64.051 62.300 -0.062 0.000 1.038 846 V CB -0.550 31.241 31.823 -0.055 0.000 0.651 846 V HN 0.494 nan 8.190 nan 0.000 0.450 847 M N -0.359 119.231 119.600 -0.017 0.000 2.159 847 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 847 M C 2.128 178.429 176.300 0.002 0.000 1.063 847 M CA 1.988 57.281 55.300 -0.011 0.000 1.110 847 M CB -0.247 32.336 32.600 -0.027 0.000 1.374 847 M HN 0.361 nan 8.290 nan 0.000 0.411 848 A N 0.170 122.992 122.820 0.004 0.000 1.877 848 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 848 A C 2.267 179.877 177.584 0.044 0.000 1.186 848 A CA 1.893 53.941 52.037 0.018 0.000 0.620 848 A CB -1.691 17.319 19.000 0.017 0.000 0.822 848 A HN 0.610 nan 8.150 nan 0.000 0.443 849 G N -0.544 108.286 108.800 0.051 0.000 2.418 849 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 849 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 849 G C 1.397 176.465 174.900 0.280 0.000 1.158 849 G CA 1.008 46.202 45.100 0.157 0.000 0.771 849 G HN 0.481 nan 8.290 nan 0.000 0.545 850 E N 0.335 120.635 120.200 0.165 0.000 2.058 850 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 850 E C 2.558 179.195 176.600 0.062 0.000 0.997 850 E CA 0.371 56.849 56.400 0.130 0.000 0.801 850 E CB -0.501 29.244 29.700 0.074 0.000 0.746 850 E HN 0.392 nan 8.360 nan 0.000 0.450 851 L N 0.600 121.848 121.223 0.041 0.000 1.989 851 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 851 L C 2.666 179.545 176.870 0.016 0.000 1.071 851 L CA 1.599 56.449 54.840 0.017 0.000 0.749 851 L CB -0.336 41.728 42.059 0.008 0.000 0.890 851 L HN 0.146 nan 8.230 nan 0.000 0.431 852 S N -0.510 115.208 115.700 0.030 0.000 2.357 852 S HA -0.175 4.295 4.470 -0.001 0.000 0.221 852 S C 1.839 176.431 174.600 -0.012 0.000 1.031 852 S CA 1.256 59.466 58.200 0.017 0.000 0.982 852 S CB -0.198 63.023 63.200 0.035 0.000 0.853 852 S HN 0.342 nan 8.310 nan 0.000 0.458 853 L N 1.528 122.728 121.223 -0.038 0.000 2.093 853 L HA 0.101 4.441 4.340 -0.001 0.000 0.208 853 L C 2.191 179.000 176.870 -0.101 0.000 1.085 853 L CA 1.816 56.570 54.840 -0.143 0.000 0.755 853 L CB -0.676 41.126 42.059 -0.429 0.000 0.904 853 L HN 0.287 nan 8.230 nan 0.000 0.435 854 M N -0.544 119.020 119.600 -0.060 0.000 2.175 854 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 854 M C 2.377 178.661 176.300 -0.027 0.000 1.063 854 M CA 1.600 56.877 55.300 -0.038 0.000 1.119 854 M CB -1.536 31.055 32.600 -0.014 0.000 1.377 854 M HN 0.463 nan 8.290 nan 0.000 0.415 855 A N 0.135 122.943 122.820 -0.020 0.000 1.930 855 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 855 A C 2.421 179.994 177.584 -0.019 0.000 1.175 855 A CA 1.815 53.844 52.037 -0.014 0.000 0.627 855 A CB -0.780 18.216 19.000 -0.007 0.000 0.815 855 A HN 0.459 nan 8.150 nan 0.000 0.443 856 A N -0.228 122.576 122.820 -0.028 0.000 1.933 856 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 856 A C 2.139 179.703 177.584 -0.032 0.000 1.175 856 A CA 1.466 53.485 52.037 -0.030 0.000 0.628 856 A CB -0.542 18.434 19.000 -0.041 0.000 0.814 856 A HN 0.468 nan 8.150 nan 0.000 0.444 857 L N -1.024 120.175 121.223 -0.040 0.000 2.109 857 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 857 L C 3.017 179.873 176.870 -0.023 0.000 1.086 857 L CA 0.959 55.778 54.840 -0.036 0.000 0.760 857 L CB -0.447 41.585 42.059 -0.044 0.000 0.910 857 L HN 0.408 nan 8.230 nan 0.000 0.437 858 A N 0.161 122.970 122.820 -0.019 0.000 1.968 858 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 858 A C 1.639 179.217 177.584 -0.009 0.000 1.169 858 A CA 0.861 52.892 52.037 -0.011 0.000 0.638 858 A CB -0.515 18.481 19.000 -0.007 0.000 0.812 858 A HN 0.326 nan 8.150 nan 0.000 0.446 859 A N 0.000 122.814 122.820 -0.011 0.000 2.254 859 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 859 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 859 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486