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 3cdb_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 AAGH 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 3.844 3.960 -0.193 0.000 0.244 458 G C 0.000 174.934 174.900 0.057 0.000 0.946 458 G CA 0.000 45.181 45.100 0.135 0.000 0.502 459 A N 0.408 123.198 122.820 -0.049 0.000 2.014 459 A HA 0.224 4.429 4.320 -0.193 0.000 0.218 459 A C 1.983 179.506 177.584 -0.101 0.000 1.163 459 A CA 2.221 54.230 52.037 -0.047 0.000 0.652 459 A CB -0.348 18.624 19.000 -0.047 0.000 0.808 459 A HN 0.371 nan 8.150 nan 0.000 0.449 460 K N -1.061 119.184 120.400 -0.257 0.000 2.211 460 K HA -0.066 4.138 4.320 -0.193 0.000 0.203 460 K C 1.311 177.758 176.600 -0.256 0.000 1.050 460 K CA 1.237 57.338 56.287 -0.310 0.000 0.945 460 K CB -0.255 31.970 32.500 -0.458 0.000 0.732 460 K HN 0.553 nan 8.250 nan 0.000 0.451 461 F N 1.021 120.968 119.950 -0.004 0.000 2.234 461 F HA -0.005 4.407 4.527 -0.193 0.000 0.296 461 F C 0.999 176.798 175.800 -0.002 0.000 1.089 461 F CA -0.174 57.824 58.000 -0.003 0.000 1.343 461 F CB -0.051 38.946 39.000 -0.005 0.000 1.040 461 F HN -0.132 nan 8.300 nan 0.000 0.498 462 L N 0.086 121.402 121.223 0.154 0.000 2.476 462 L HA 0.134 4.358 4.340 -0.193 0.000 0.255 462 L C 0.879 177.781 176.870 0.053 0.000 1.218 462 L CA -0.453 54.440 54.840 0.088 0.000 0.819 462 L CB 0.388 42.484 42.059 0.062 0.000 1.119 462 L HN 0.047 nan 8.230 nan 0.000 0.485 463 S N -1.568 114.156 115.700 0.040 0.000 2.758 463 S HA 0.254 4.608 4.470 -0.193 0.000 0.292 463 S C 0.435 175.046 174.600 0.017 0.000 1.131 463 S CA -0.753 57.463 58.200 0.027 0.000 0.997 463 S CB 1.363 64.579 63.200 0.026 0.000 1.111 463 S HN 0.573 nan 8.310 nan 0.000 0.552 464 D N 1.005 121.412 120.400 0.012 0.000 2.097 464 D HA -0.005 4.519 4.640 -0.193 0.000 0.197 464 D C 2.214 178.516 176.300 0.004 0.000 0.984 464 D CA 1.819 55.822 54.000 0.005 0.000 0.826 464 D CB -0.888 39.914 40.800 0.003 0.000 0.973 464 D HN 0.685 nan 8.370 nan 0.000 0.460 465 A N 1.149 123.973 122.820 0.006 0.000 1.972 465 A HA -0.187 4.017 4.320 -0.193 0.000 0.219 465 A C 2.033 179.623 177.584 0.010 0.000 1.169 465 A CA 1.273 53.313 52.037 0.005 0.000 0.635 465 A CB -0.349 18.654 19.000 0.006 0.000 0.810 465 A HN 0.180 nan 8.150 nan 0.000 0.446 466 E N -0.440 119.769 120.200 0.015 0.000 2.072 466 E HA -0.094 4.140 4.350 -0.193 0.000 0.190 466 E C 1.882 178.495 176.600 0.022 0.000 0.982 466 E CA 1.064 57.476 56.400 0.020 0.000 0.803 466 E CB -0.226 29.489 29.700 0.026 0.000 0.755 466 E HN 0.718 nan 8.360 nan 0.000 0.453 467 I N 0.992 121.573 120.570 0.018 0.000 2.315 467 I HA -0.233 3.822 4.170 -0.193 0.000 0.248 467 I C 2.283 178.409 176.117 0.015 0.000 1.117 467 I CA 0.904 62.214 61.300 0.017 0.000 1.404 467 I CB -0.110 37.895 38.000 0.009 0.000 1.071 467 I HN 0.048 nan 8.210 nan 0.000 0.419 468 I N 0.067 120.642 120.570 0.008 0.000 2.439 468 I HA -0.264 3.790 4.170 -0.193 0.000 0.251 468 I C 2.595 178.718 176.117 0.009 0.000 1.139 468 I CA 1.065 62.367 61.300 0.003 0.000 1.438 468 I CB -0.336 37.660 38.000 -0.006 0.000 1.085 468 I HN 0.300 nan 8.210 nan 0.000 0.427 469 Q N 0.703 120.512 119.800 0.015 0.000 2.170 469 Q HA -0.239 3.985 4.340 -0.193 0.000 0.203 469 Q C 2.248 178.270 176.000 0.036 0.000 0.976 469 Q CA 1.475 57.290 55.803 0.021 0.000 0.858 469 Q CB 0.054 28.805 28.738 0.023 0.000 0.907 469 Q HN 0.415 nan 8.270 nan 0.000 0.433 470 L N -0.588 120.664 121.223 0.048 0.000 2.109 470 L HA -0.102 4.123 4.340 -0.193 0.000 0.207 470 L C 2.043 178.957 176.870 0.073 0.000 1.086 470 L CA 1.044 55.936 54.840 0.086 0.000 0.760 470 L CB -0.187 41.919 42.059 0.079 0.000 0.910 470 L HN 0.019 nan 8.230 nan 0.000 0.437 471 V N -0.138 119.799 119.914 0.038 0.000 2.358 471 V HA -0.260 3.744 4.120 -0.193 0.000 0.246 471 V C 2.018 178.112 176.094 0.001 0.000 1.047 471 V CA 2.142 64.454 62.300 0.021 0.000 1.035 471 V CB -0.883 30.945 31.823 0.009 0.000 0.658 471 V HN 0.536 nan 8.190 nan 0.000 0.452 472 N N 0.544 119.242 118.700 -0.004 0.000 2.309 472 N HA -0.012 4.612 4.740 -0.193 0.000 0.182 472 N C 1.211 176.699 175.510 -0.037 0.000 1.018 472 N CA 0.896 53.935 53.050 -0.018 0.000 0.876 472 N CB -0.185 38.294 38.487 -0.013 0.000 0.972 472 N HN 0.461 nan 8.380 nan 0.000 0.434 473 A N 1.022 123.817 122.820 -0.041 0.000 2.929 473 A HA 0.134 4.338 4.320 -0.193 0.000 0.279 473 A C -0.168 177.258 177.584 -0.262 0.000 1.418 473 A CA -0.272 51.703 52.037 -0.102 0.000 1.035 473 A CB -0.099 18.877 19.000 -0.040 0.000 1.047 473 A HN 0.030 nan 8.150 nan 0.000 0.609 474 K N 0.784 121.075 120.400 -0.182 0.000 3.071 474 K HA -0.189 4.015 4.320 -0.193 0.000 0.262 474 K C -0.408 176.035 176.600 -0.262 0.000 0.977 474 K CA 1.187 57.351 56.287 -0.206 0.000 0.721 474 K CB -1.953 30.415 32.500 -0.218 0.000 1.293 474 K HN 0.780 nan 8.250 nan 0.000 0.475 485 I N 0.714 121.268 120.570 -0.027 0.000 2.532 485 I HA 0.102 4.156 4.170 -0.193 0.000 0.292 485 I C 1.050 177.123 176.117 -0.074 0.000 1.014 485 I CA 0.040 61.313 61.300 -0.044 0.000 1.340 485 I CB 1.460 39.441 38.000 -0.031 0.000 1.422 485 I HN 0.141 nan 8.210 nan 0.000 0.528 486 E N 1.534 121.678 120.200 -0.093 0.000 2.216 486 E HA -0.047 4.187 4.350 -0.193 0.000 0.192 486 E C 0.500 177.009 176.600 -0.153 0.000 0.988 486 E CA 0.591 56.919 56.400 -0.119 0.000 0.834 486 E CB 0.239 29.866 29.700 -0.123 0.000 0.772 486 E HN 0.620 nan 8.360 nan 0.000 0.479 487 T N -2.223 112.257 114.554 -0.124 0.000 2.856 487 T HA 0.237 4.471 4.350 -0.193 0.000 0.283 487 T C 0.429 175.086 174.700 -0.073 0.000 1.008 487 T CA -0.524 61.506 62.100 -0.117 0.000 0.997 487 T CB 0.932 69.777 68.868 -0.038 0.000 0.992 487 T HN 0.079 nan 8.240 nan 0.000 0.454 488 H N 1.575 120.668 119.070 0.038 0.000 2.357 488 H HA 0.068 4.508 4.556 -0.193 0.000 0.301 488 H C 2.057 177.381 175.328 -0.007 0.000 1.082 488 H CA 1.587 57.654 56.048 0.032 0.000 1.342 488 H CB 0.412 30.238 29.762 0.107 0.000 1.389 488 H HN 0.749 nan 8.280 nan 0.000 0.511 489 E N 0.916 121.239 120.200 0.204 0.000 2.153 489 E HA -0.181 4.053 4.350 -0.193 0.000 0.194 489 E C 2.262 178.953 176.600 0.153 0.000 0.988 489 E CA 0.461 56.980 56.400 0.197 0.000 0.811 489 E CB 0.154 30.010 29.700 0.260 0.000 0.746 489 E HN 0.310 nan 8.360 nan 0.000 0.466 490 R N -0.400 120.156 120.500 0.093 0.000 2.115 490 R HA -0.060 4.164 4.340 -0.193 0.000 0.226 490 R C 2.280 178.583 176.300 0.004 0.000 1.100 490 R CA 1.084 57.218 56.100 0.058 0.000 0.980 490 R CB -0.290 30.026 30.300 0.028 0.000 0.875 490 R HN 0.209 nan 8.270 nan 0.000 0.445 491 G N 0.063 108.859 108.800 -0.007 0.000 2.422 491 G HA2 -0.191 3.654 3.960 -0.193 0.000 0.218 491 G HA3 -0.191 3.654 3.960 -0.193 0.000 0.218 491 G C 1.362 176.209 174.900 -0.088 0.000 1.146 491 G CA 0.717 45.798 45.100 -0.032 0.000 0.769 491 G HN 0.197 nan 8.290 nan 0.000 0.547 492 V N 0.556 120.384 119.914 -0.143 0.000 2.427 492 V HA -0.139 3.865 4.120 -0.193 0.000 0.248 492 V C 2.973 178.890 176.094 -0.294 0.000 1.051 492 V CA 2.074 64.229 62.300 -0.242 0.000 1.048 492 V CB -0.131 31.464 31.823 -0.380 0.000 0.666 492 V HN 0.457 nan 8.190 nan 0.000 0.456 493 S N -0.520 115.034 115.700 -0.243 0.000 2.383 493 S HA -0.072 4.282 4.470 -0.193 0.000 0.227 493 S C 1.891 176.377 174.600 -0.189 0.000 1.026 493 S CA 1.311 59.325 58.200 -0.310 0.000 0.981 493 S CB -0.271 62.886 63.200 -0.072 0.000 0.818 493 S HN 0.517 nan 8.310 nan 0.000 0.472 494 I N 0.708 121.210 120.570 -0.113 0.000 2.315 494 I HA -0.077 3.977 4.170 -0.193 0.000 0.248 494 I C 2.784 178.848 176.117 -0.088 0.000 1.117 494 I CA 0.867 62.120 61.300 -0.079 0.000 1.404 494 I CB -0.187 37.786 38.000 -0.046 0.000 1.071 494 I HN 0.206 nan 8.210 nan 0.000 0.419 495 R N 0.401 120.838 120.500 -0.106 0.000 2.115 495 R HA -0.095 4.129 4.340 -0.193 0.000 0.230 495 R C 2.410 178.642 176.300 -0.113 0.000 1.111 495 R CA 1.094 57.137 56.100 -0.096 0.000 0.976 495 R CB -0.074 30.170 30.300 -0.094 0.000 0.870 495 R HN 0.305 nan 8.270 nan 0.000 0.445 496 R N 0.096 120.495 120.500 -0.169 0.000 2.075 496 R HA -0.128 4.096 4.340 -0.193 0.000 0.232 496 R C 2.318 178.543 176.300 -0.124 0.000 1.126 496 R CA 1.459 57.455 56.100 -0.175 0.000 0.963 496 R CB -0.093 30.035 30.300 -0.288 0.000 0.858 496 R HN 0.298 nan 8.270 nan 0.000 0.435 497 Q N 0.253 119.985 119.800 -0.113 0.000 2.119 497 Q HA -0.090 4.134 4.340 -0.193 0.000 0.201 497 Q C 2.172 178.138 176.000 -0.057 0.000 0.972 497 Q CA 1.070 56.827 55.803 -0.076 0.000 0.847 497 Q CB -0.004 28.695 28.738 -0.064 0.000 0.903 497 Q HN 0.328 nan 8.270 nan 0.000 0.433 498 L N 0.121 121.311 121.223 -0.055 0.000 2.017 498 L HA -0.203 4.021 4.340 -0.193 0.000 0.208 498 L C 2.300 179.146 176.870 -0.040 0.000 1.073 498 L CA 0.634 55.449 54.840 -0.041 0.000 0.745 498 L CB -0.345 41.692 42.059 -0.038 0.000 0.894 498 L HN 0.268 nan 8.230 nan 0.000 0.432 499 L N -1.046 120.147 121.223 -0.049 0.000 2.141 499 L HA -0.167 4.057 4.340 -0.193 0.000 0.209 499 L C 2.641 179.487 176.870 -0.040 0.000 1.094 499 L CA 1.687 56.501 54.840 -0.043 0.000 0.763 499 L CB -0.539 41.489 42.059 -0.051 0.000 0.908 499 L HN 0.152 nan 8.230 nan 0.000 0.437 500 S N -0.507 115.165 115.700 -0.047 0.000 2.383 500 S HA -0.230 4.124 4.470 -0.193 0.000 0.229 500 S C 1.957 176.539 174.600 -0.030 0.000 1.030 500 S CA 1.551 59.727 58.200 -0.041 0.000 1.002 500 S CB -0.235 62.937 63.200 -0.047 0.000 0.829 500 S HN 0.598 nan 8.310 nan 0.000 0.467 501 K N 0.318 120.701 120.400 -0.028 0.000 2.442 501 K HA 0.022 4.226 4.320 -0.193 0.000 0.198 501 K C 1.889 178.478 176.600 -0.019 0.000 1.042 501 K CA 0.856 57.130 56.287 -0.022 0.000 0.958 501 K CB 0.032 32.519 32.500 -0.021 0.000 0.766 501 K HN 0.368 nan 8.250 nan 0.000 0.474 502 K N 0.224 120.612 120.400 -0.020 0.000 2.334 502 K HA 0.145 4.350 4.320 -0.193 0.000 0.195 502 K C 0.322 176.913 176.600 -0.014 0.000 1.045 502 K CA 0.062 56.339 56.287 -0.016 0.000 1.004 502 K CB 0.337 32.827 32.500 -0.017 0.000 0.837 502 K HN 0.011 nan 8.250 nan 0.000 0.510 503 L N 1.470 122.683 121.223 -0.016 0.000 2.395 503 L HA 0.077 4.301 4.340 -0.193 0.000 0.269 503 L C 1.676 178.539 176.870 -0.011 0.000 1.133 503 L CA -0.407 54.425 54.840 -0.013 0.000 0.812 503 L CB 1.425 43.475 42.059 -0.016 0.000 1.125 503 L HN 0.120 nan 8.230 nan 0.000 0.452 504 S N 0.977 116.672 115.700 -0.008 0.000 2.368 504 S HA -0.116 4.239 4.470 -0.193 0.000 0.224 504 S C 0.536 175.133 174.600 -0.005 0.000 1.029 504 S CA 0.589 58.786 58.200 -0.006 0.000 0.988 504 S CB -0.312 62.886 63.200 -0.004 0.000 0.838 504 S HN 0.698 nan 8.310 nan 0.000 0.462 505 E N 2.812 123.009 120.200 -0.004 0.000 2.103 505 E HA 0.264 4.498 4.350 -0.193 0.000 0.254 505 E C -2.037 174.558 176.600 -0.008 0.000 0.940 505 E CA -2.357 54.041 56.400 -0.003 0.000 0.771 505 E CB 1.299 31.001 29.700 0.003 0.000 1.153 505 E HN 0.345 nan 8.360 nan 0.000 0.428 506 P HA -0.197 nan 4.420 nan 0.000 0.220 506 P C 1.225 178.510 177.300 -0.025 0.000 1.148 506 P CA 1.073 64.160 63.100 -0.021 0.000 0.803 506 P CB 0.253 31.940 31.700 -0.021 0.000 0.782 507 S N -0.335 115.354 115.700 -0.018 0.000 2.561 507 S HA -0.049 4.306 4.470 -0.193 0.000 0.225 507 S C 1.943 176.533 174.600 -0.016 0.000 0.977 507 S CA 0.794 58.979 58.200 -0.024 0.000 0.926 507 S CB -1.304 61.888 63.200 -0.014 0.000 0.769 507 S HN 0.274 nan 8.310 nan 0.000 0.533 508 S N 1.800 117.498 115.700 -0.003 0.000 2.419 508 S HA 0.014 4.368 4.470 -0.193 0.000 0.233 508 S C 1.510 176.115 174.600 0.008 0.000 1.016 508 S CA 0.612 58.821 58.200 0.014 0.000 0.974 508 S CB -0.671 62.535 63.200 0.009 0.000 0.786 508 S HN 0.397 nan 8.310 nan 0.000 0.492 509 L N 1.593 122.802 121.223 -0.022 0.000 2.465 509 L HA 0.171 4.395 4.340 -0.193 0.000 0.224 509 L C 2.638 179.478 176.870 -0.050 0.000 1.145 509 L CA 1.098 55.915 54.840 -0.037 0.000 0.834 509 L CB -0.976 41.044 42.059 -0.065 0.000 0.944 509 L HN 0.392 nan 8.230 nan 0.000 0.451 510 Q N -1.731 118.015 119.800 -0.089 0.000 2.224 510 Q HA -0.151 4.073 4.340 -0.193 0.000 0.203 510 Q C 1.076 176.891 176.000 -0.308 0.000 0.970 510 Q CA 1.436 57.112 55.803 -0.211 0.000 0.865 510 Q CB 0.014 28.564 28.738 -0.315 0.000 0.922 510 Q HN 0.549 nan 8.270 nan 0.000 0.445 511 Y N -0.693 119.605 120.300 -0.004 0.000 2.507 511 Y HA 0.143 4.577 4.550 -0.193 0.000 0.254 511 Y C 0.112 175.989 175.900 -0.040 0.000 1.171 511 Y CA -0.722 57.369 58.100 -0.014 0.000 1.238 511 Y CB 0.782 39.235 38.460 -0.013 0.000 1.148 511 Y HN 0.038 nan 8.280 nan 0.000 0.525 512 L N 4.720 125.977 121.223 0.056 0.000 2.342 512 L HA 0.343 4.567 4.340 -0.193 0.000 0.285 512 L C -2.313 174.518 176.870 -0.065 0.000 1.095 512 L CA -2.234 52.591 54.840 -0.025 0.000 0.843 512 L CB 0.034 42.073 42.059 -0.033 0.000 1.201 512 L HN -0.148 nan 8.230 nan 0.000 0.445 513 P HA 0.123 nan 4.420 nan 0.000 0.273 513 P C -0.899 176.231 177.300 -0.283 0.000 1.250 513 P CA 0.245 63.173 63.100 -0.287 0.000 0.793 513 P CB 0.722 32.106 31.700 -0.526 0.000 1.011 514 Y N -3.078 117.117 120.300 -0.175 0.000 2.592 514 Y HA 0.286 4.720 4.550 -0.193 0.000 0.309 514 Y C 0.491 176.648 175.900 0.428 0.000 0.928 514 Y CA -0.543 57.665 58.100 0.180 0.000 0.941 514 Y CB -0.248 38.293 38.460 0.135 0.000 1.422 514 Y HN -0.036 nan 8.280 nan 0.000 0.579 515 R N 3.573 123.745 120.500 -0.546 0.000 2.640 515 R HA -0.005 4.220 4.340 -0.193 0.000 0.270 515 R C -0.494 175.830 176.300 0.039 0.000 1.024 515 R CA 1.413 57.280 56.100 -0.388 0.000 1.085 515 R CB -0.157 29.918 30.300 -0.375 0.000 0.963 515 R HN 0.510 nan 8.270 nan 0.000 0.426 516 D N 1.038 121.477 120.400 0.065 0.000 2.689 516 D HA -0.272 4.253 4.640 -0.193 0.000 0.237 516 D C -0.755 175.594 176.300 0.083 0.000 1.148 516 D CA 1.181 55.224 54.000 0.072 0.000 0.656 516 D CB -1.307 39.512 40.800 0.031 0.000 1.050 516 D HN 0.453 nan 8.370 nan 0.000 0.426 517 Y N 0.923 121.180 120.300 -0.072 0.000 2.409 517 Y HA 0.289 4.723 4.550 -0.193 0.000 0.339 517 Y C 0.361 176.048 175.900 -0.354 0.000 1.033 517 Y CA -1.268 56.625 58.100 -0.345 0.000 1.094 517 Y CB 1.067 39.158 38.460 -0.615 0.000 1.210 517 Y HN -0.038 nan 8.280 nan 0.000 0.456 518 N N 5.012 123.137 118.700 -0.958 0.000 2.466 518 N HA -0.013 4.611 4.740 -0.193 0.000 0.263 518 N C -0.330 174.805 175.510 -0.625 0.000 1.178 518 N CA 0.101 52.789 53.050 -0.602 0.000 0.983 518 N CB 0.141 38.337 38.487 -0.485 0.000 1.331 518 N HN 0.790 nan 8.380 nan 0.000 0.500 519 Y N 1.031 121.251 120.300 -0.132 0.000 2.546 519 Y HA -0.104 4.330 4.550 -0.193 0.000 0.287 519 Y C 2.563 178.320 175.900 -0.239 0.000 1.158 519 Y CA 0.315 58.385 58.100 -0.051 0.000 1.307 519 Y CB 0.287 38.785 38.460 0.063 0.000 1.036 519 Y HN 0.597 nan 8.280 nan 0.000 0.532 520 S N -0.143 115.500 115.700 -0.096 0.000 2.399 520 S HA -0.164 4.190 4.470 -0.193 0.000 0.231 520 S C 1.586 176.127 174.600 -0.098 0.000 1.022 520 S CA 1.062 59.176 58.200 -0.143 0.000 0.983 520 S CB -0.695 62.548 63.200 0.072 0.000 0.803 520 S HN 0.520 nan 8.310 nan 0.000 0.480 521 L N 0.799 121.969 121.223 -0.089 0.000 2.558 521 L HA 0.201 4.425 4.340 -0.193 0.000 0.225 521 L C 1.993 178.845 176.870 -0.031 0.000 1.128 521 L CA 0.028 54.832 54.840 -0.060 0.000 0.868 521 L CB -0.086 41.926 42.059 -0.080 0.000 1.006 521 L HN 0.223 nan 8.230 nan 0.000 0.454 522 V N -1.511 118.395 119.914 -0.013 0.000 2.575 522 V HA 0.055 4.059 4.120 -0.193 0.000 0.242 522 V C 1.256 177.369 176.094 0.030 0.000 1.045 522 V CA 0.461 62.791 62.300 0.051 0.000 1.065 522 V CB -0.074 31.850 31.823 0.168 0.000 0.717 522 V HN 0.197 nan 8.190 nan 0.000 0.467 523 M N 0.801 120.389 119.600 -0.021 0.000 2.238 523 M HA 0.310 4.675 4.480 -0.193 0.000 0.350 523 M C 1.384 177.681 176.300 -0.005 0.000 1.321 523 M CA 0.648 55.932 55.300 -0.027 0.000 1.097 523 M CB -1.087 31.449 32.600 -0.107 0.000 1.713 523 M HN 0.442 nan 8.290 nan 0.000 0.455 524 G N 2.294 111.102 108.800 0.014 0.000 2.198 524 G HA2 -0.084 3.760 3.960 -0.193 0.000 0.260 524 G HA3 -0.084 3.760 3.960 -0.193 0.000 0.260 524 G C 0.511 175.420 174.900 0.016 0.000 1.025 524 G CA 0.840 45.951 45.100 0.018 0.000 0.769 524 G HN 1.130 nan 8.290 nan 0.000 0.507 525 A N -3.107 119.724 122.820 0.018 0.000 1.570 525 A HA 0.455 4.660 4.320 -0.193 0.000 0.212 525 A C 1.645 179.243 177.584 0.023 0.000 1.855 525 A CA 1.591 53.639 52.037 0.017 0.000 1.415 525 A CB -0.217 18.790 19.000 0.011 0.000 1.376 525 A HN 0.910 nan 8.150 nan 0.000 0.370 526 C N -1.157 118.163 119.300 0.033 0.000 3.294 526 C HA 0.608 4.952 4.460 -0.193 0.000 0.441 526 C C 0.479 175.500 174.990 0.051 0.000 1.364 526 C CA 0.197 59.239 59.018 0.041 0.000 2.059 526 C CB -0.112 27.659 27.740 0.051 0.000 2.925 526 C HN 0.710 nan 8.230 nan 0.000 0.633 527 C N 1.248 120.582 119.300 0.057 0.000 3.283 527 C HA 0.586 4.930 4.460 -0.193 0.000 0.359 527 C C -1.964 173.058 174.990 0.054 0.000 1.160 527 C CA -0.285 58.769 59.018 0.061 0.000 1.232 527 C CB 0.899 28.689 27.740 0.084 0.000 1.571 527 C HN 0.526 nan 8.230 nan 0.000 0.522 528 E N 2.132 122.357 120.200 0.041 0.000 2.320 528 E HA 0.564 4.798 4.350 -0.193 0.000 0.264 528 E C -0.260 176.354 176.600 0.023 0.000 0.923 528 E CA -0.475 55.943 56.400 0.030 0.000 0.796 528 E CB 0.566 30.280 29.700 0.023 0.000 1.262 528 E HN 0.585 nan 8.360 nan 0.000 0.428 529 N N -0.667 118.039 118.700 0.011 0.000 2.725 529 N HA -0.142 4.482 4.740 -0.193 0.000 0.251 529 N C -1.042 174.465 175.510 -0.004 0.000 1.031 529 N CA 0.431 53.480 53.050 -0.002 0.000 0.720 529 N CB -1.643 36.843 38.487 -0.002 0.000 0.930 529 N HN 0.207 nan 8.380 nan 0.000 0.543 530 V N 1.392 121.306 119.914 -0.000 0.000 2.470 530 V HA 0.125 4.129 4.120 -0.193 0.000 0.276 530 V C 1.834 177.908 176.094 -0.034 0.000 1.040 530 V CA -0.100 62.213 62.300 0.021 0.000 1.008 530 V CB 0.743 32.614 31.823 0.081 0.000 0.990 530 V HN 0.396 nan 8.190 nan 0.000 0.477 531 I N 1.972 122.534 120.570 -0.014 0.000 3.936 531 I HA 0.771 4.825 4.170 -0.193 0.000 0.330 531 I C 0.674 176.777 176.117 -0.024 0.000 1.509 531 I CA 0.185 61.443 61.300 -0.069 0.000 1.126 531 I CB 0.229 38.185 38.000 -0.073 0.000 1.115 531 I HN 0.716 nan 8.210 nan 0.000 0.424 532 G N 1.564 110.436 108.800 0.119 0.000 2.291 532 G HA2 0.136 3.980 3.960 -0.193 0.000 0.249 532 G HA3 0.136 3.980 3.960 -0.193 0.000 0.249 532 G C -1.654 173.361 174.900 0.191 0.000 1.340 532 G CA -0.262 44.959 45.100 0.202 0.000 1.017 532 G HN 0.486 nan 8.290 nan 0.000 0.470 533 Y N -2.697 117.598 120.300 -0.009 0.000 2.625 533 Y HA 0.878 5.313 4.550 -0.193 0.000 0.338 533 Y C -0.652 175.202 175.900 -0.078 0.000 1.123 533 Y CA -1.829 56.182 58.100 -0.149 0.000 1.046 533 Y CB 1.878 40.056 38.460 -0.471 0.000 1.299 533 Y HN 0.860 nan 8.280 nan 0.000 0.464 534 M N 3.657 123.338 119.600 0.135 0.000 2.046 534 M HA 0.583 4.948 4.480 -0.193 0.000 0.309 534 M C -3.058 173.327 176.300 0.141 0.000 0.935 534 M CA -2.992 52.354 55.300 0.077 0.000 0.915 534 M CB 0.917 33.542 32.600 0.043 0.000 1.474 534 M HN 0.484 nan 8.290 nan 0.000 0.415 535 P HA 0.290 nan 4.420 nan 0.000 0.276 535 P C -1.145 176.200 177.300 0.076 0.000 1.253 535 P CA -0.127 63.058 63.100 0.142 0.000 0.766 535 P CB 0.180 31.972 31.700 0.153 0.000 0.845 536 I N 5.247 125.854 120.570 0.061 0.000 2.355 536 I HA 0.271 4.325 4.170 -0.193 0.000 0.288 536 I C -2.097 174.043 176.117 0.039 0.000 0.999 536 I CA -3.114 58.213 61.300 0.044 0.000 1.163 536 I CB 0.721 38.745 38.000 0.041 0.000 1.316 536 I HN 0.142 nan 8.210 nan 0.000 0.454 537 P HA 0.045 nan 4.420 nan 0.000 0.261 537 P C -0.437 176.880 177.300 0.028 0.000 1.173 537 P CA 0.112 63.229 63.100 0.029 0.000 0.760 537 P CB 0.545 32.259 31.700 0.024 0.000 0.783 538 V N 3.719 123.649 119.914 0.027 0.000 2.384 538 V HA 0.617 4.622 4.120 -0.193 0.000 0.287 538 V C 0.830 176.939 176.094 0.024 0.000 1.020 538 V CA -0.224 62.092 62.300 0.026 0.000 0.850 538 V CB 1.443 33.281 31.823 0.024 0.000 0.987 538 V HN 0.758 nan 8.190 nan 0.000 0.436 539 G N 3.229 112.044 108.800 0.026 0.000 2.509 539 G HA2 0.676 4.520 3.960 -0.193 0.000 0.328 539 G HA3 0.676 4.520 3.960 -0.193 0.000 0.328 539 G C -1.252 173.665 174.900 0.028 0.000 1.194 539 G CA -0.627 44.488 45.100 0.025 0.000 0.967 539 G HN 0.519 nan 8.290 nan 0.000 0.488 540 V N 0.345 120.276 119.914 0.027 0.000 2.444 540 V HA 0.652 4.656 4.120 -0.193 0.000 0.294 540 V C 0.163 176.277 176.094 0.033 0.000 1.022 540 V CA -0.798 61.520 62.300 0.031 0.000 0.850 540 V CB 1.307 33.148 31.823 0.030 0.000 0.992 540 V HN 1.071 nan 8.190 nan 0.000 0.426 541 A N 3.795 126.638 122.820 0.038 0.000 2.256 541 A HA 0.963 5.168 4.320 -0.193 0.000 0.317 541 A C 0.336 177.948 177.584 0.048 0.000 1.318 541 A CA 0.291 52.351 52.037 0.040 0.000 0.894 541 A CB 0.723 19.747 19.000 0.039 0.000 1.165 541 A HN 1.426 nan 8.150 nan 0.000 0.525 542 G N 2.112 110.938 108.800 0.044 0.000 2.349 542 G HA2 0.593 4.437 3.960 -0.193 0.000 0.294 542 G HA3 0.593 4.437 3.960 -0.193 0.000 0.294 542 G C -3.437 171.484 174.900 0.035 0.000 1.380 542 G CA -0.640 44.490 45.100 0.050 0.000 0.811 542 G HN 0.546 nan 8.290 nan 0.000 0.519 543 P HA 0.442 nan 4.420 nan 0.000 0.275 543 P C -0.822 176.513 177.300 0.058 0.000 1.227 543 P CA -0.380 62.744 63.100 0.040 0.000 0.781 543 P CB 1.870 33.577 31.700 0.012 0.000 0.906 544 L N 4.595 125.880 121.223 0.103 0.000 2.262 544 L HA 0.300 4.525 4.340 -0.193 0.000 0.288 544 L C -0.643 176.317 176.870 0.151 0.000 1.035 544 L CA -0.480 54.434 54.840 0.122 0.000 0.820 544 L CB 0.032 42.178 42.059 0.145 0.000 1.204 544 L HN 0.366 nan 8.230 nan 0.000 0.424 545 C N 6.177 125.531 119.300 0.091 0.000 2.442 545 C HA 0.559 4.904 4.460 -0.193 0.000 0.362 545 C C -0.055 175.000 174.990 0.109 0.000 1.242 545 C CA -0.579 58.485 59.018 0.075 0.000 1.741 545 C CB -0.755 27.006 27.740 0.036 0.000 2.378 545 C HN 0.696 nan 8.230 nan 0.000 0.549 546 L N 4.669 125.995 121.223 0.171 0.000 2.482 546 L HA 0.425 4.649 4.340 -0.193 0.000 0.269 546 L C -0.373 176.613 176.870 0.193 0.000 0.967 546 L CA 0.387 55.341 54.840 0.190 0.000 0.851 546 L CB 0.879 43.087 42.059 0.249 0.000 1.242 546 L HN 0.747 nan 8.230 nan 0.000 0.404 547 D N 4.254 124.720 120.400 0.110 0.000 2.689 547 D HA -0.241 4.284 4.640 -0.193 0.000 0.237 547 D C 0.216 176.556 176.300 0.067 0.000 1.148 547 D CA 1.266 55.318 54.000 0.086 0.000 0.656 547 D CB -0.480 40.379 40.800 0.098 0.000 1.050 547 D HN 0.982 nan 8.370 nan 0.000 0.426 548 E N -2.494 117.732 120.200 0.043 0.000 3.286 548 E HA -0.266 3.968 4.350 -0.193 0.000 0.292 548 E C 0.183 176.768 176.600 -0.026 0.000 0.928 548 E CA 1.204 57.610 56.400 0.010 0.000 0.982 548 E CB -0.716 28.989 29.700 0.008 0.000 1.500 548 E HN 0.529 nan 8.360 nan 0.000 0.441 549 K N 0.063 120.438 120.400 -0.042 0.000 2.378 549 K HA 0.588 4.792 4.320 -0.193 0.000 0.244 549 K C -0.480 175.961 176.600 -0.265 0.000 1.039 549 K CA -0.763 55.402 56.287 -0.203 0.000 0.863 549 K CB 1.744 34.048 32.500 -0.325 0.000 1.326 549 K HN -0.053 nan 8.250 nan 0.000 0.460 550 E N 0.761 120.685 120.200 -0.459 0.000 2.248 550 E HA 0.410 4.645 4.350 -0.193 0.000 0.267 550 E C -1.507 174.759 176.600 -0.557 0.000 0.877 550 E CA -0.596 55.611 56.400 -0.322 0.000 0.759 550 E CB 1.504 31.107 29.700 -0.163 0.000 1.182 550 E HN 0.249 nan 8.360 nan 0.000 0.418 551 F N 1.464 121.415 119.950 0.001 0.000 2.547 551 F HA 0.233 4.644 4.527 -0.193 0.000 0.316 551 F C -0.021 175.781 175.800 0.003 0.000 1.121 551 F CA -1.027 56.974 58.000 0.002 0.000 0.911 551 F CB 1.827 40.828 39.000 0.002 0.000 1.179 551 F HN 0.104 nan 8.300 nan 0.000 0.443 552 Q N 3.586 123.489 119.800 0.172 0.000 2.377 552 Q HA 0.329 4.553 4.340 -0.193 0.000 0.249 552 Q C -0.628 175.439 176.000 0.113 0.000 1.005 552 Q CA -0.427 55.440 55.803 0.108 0.000 0.912 552 Q CB 1.793 30.568 28.738 0.062 0.000 1.223 552 Q HN 0.383 nan 8.270 nan 0.000 0.459 553 V N 5.962 125.932 119.914 0.094 0.000 2.385 553 V HA 0.246 4.250 4.120 -0.193 0.000 0.269 553 V C -1.915 174.207 176.094 0.047 0.000 1.043 553 V CA -1.583 60.756 62.300 0.065 0.000 0.906 553 V CB 0.896 32.748 31.823 0.047 0.000 0.995 553 V HN 0.542 nan 8.190 nan 0.000 0.467 554 P HA 0.418 nan 4.420 nan 0.000 0.280 554 P C -0.910 176.411 177.300 0.035 0.000 1.244 554 P CA -0.426 62.695 63.100 0.035 0.000 0.784 554 P CB 1.008 32.726 31.700 0.030 0.000 0.913 555 M N 2.211 121.832 119.600 0.035 0.000 2.124 555 M HA 0.432 4.796 4.480 -0.193 0.000 0.280 555 M C -0.559 175.762 176.300 0.036 0.000 0.954 555 M CA -0.624 54.698 55.300 0.037 0.000 0.958 555 M CB 2.406 35.027 32.600 0.035 0.000 1.611 555 M HN 0.281 nan 8.290 nan 0.000 0.449 556 A N 2.617 125.461 122.820 0.040 0.000 2.316 556 A HA 0.692 4.896 4.320 -0.193 0.000 0.311 556 A C -0.137 177.469 177.584 0.036 0.000 1.339 556 A CA -0.162 51.898 52.037 0.038 0.000 0.960 556 A CB 0.383 19.408 19.000 0.041 0.000 1.152 556 A HN 0.729 nan 8.150 nan 0.000 0.547 557 T N 0.237 114.810 114.554 0.032 0.000 2.843 557 T HA 0.565 4.799 4.350 -0.193 0.000 0.302 557 T C 0.556 175.270 174.700 0.024 0.000 1.232 557 T CA 0.350 62.467 62.100 0.028 0.000 1.009 557 T CB 1.459 70.346 68.868 0.030 0.000 1.254 557 T HN 0.839 nan 8.240 nan 0.000 0.504 558 T N -0.637 113.929 114.554 0.020 0.000 3.182 558 T HA 0.378 4.612 4.350 -0.193 0.000 0.277 558 T C 0.197 174.903 174.700 0.011 0.000 1.013 558 T CA -0.363 61.746 62.100 0.015 0.000 0.900 558 T CB -0.079 68.797 68.868 0.013 0.000 1.098 558 T HN 0.580 nan 8.240 nan 0.000 0.543 559 E N 1.476 121.685 120.200 0.014 0.000 2.109 559 E HA 0.530 4.764 4.350 -0.193 0.000 0.278 559 E C 0.601 177.207 176.600 0.009 0.000 0.954 559 E CA -0.813 55.594 56.400 0.010 0.000 0.779 559 E CB 0.529 30.238 29.700 0.014 0.000 1.093 559 E HN 0.446 nan 8.360 nan 0.000 0.401 560 G N 2.429 111.231 108.800 0.004 0.000 2.559 560 G HA2 0.029 3.873 3.960 -0.193 0.000 0.235 560 G HA3 0.029 3.873 3.960 -0.193 0.000 0.235 560 G C 0.588 175.489 174.900 0.001 0.000 1.266 560 G CA 0.020 45.121 45.100 0.002 0.000 0.847 560 G HN 0.964 nan 8.290 nan 0.000 0.583 561 C N 0.392 119.694 119.300 0.003 0.000 4.663 561 C HA -0.184 4.160 4.460 -0.193 0.000 0.272 561 C C 2.331 177.326 174.990 0.009 0.000 1.566 561 C CA 0.667 59.686 59.018 0.002 0.000 1.735 561 C CB -2.153 25.583 27.740 -0.007 0.000 1.857 561 C HN 0.845 nan 8.230 nan 0.000 0.674 562 L N 1.156 122.389 121.223 0.018 0.000 2.056 562 L HA 0.005 4.229 4.340 -0.193 0.000 0.207 562 L C 2.229 179.131 176.870 0.053 0.000 1.078 562 L CA 2.439 57.303 54.840 0.041 0.000 0.749 562 L CB -0.479 41.612 42.059 0.054 0.000 0.901 562 L HN 0.314 nan 8.230 nan 0.000 0.433 563 V N 0.063 120.000 119.914 0.039 0.000 2.379 563 V HA -0.185 3.819 4.120 -0.193 0.000 0.245 563 V C 2.797 178.912 176.094 0.034 0.000 1.044 563 V CA 1.433 63.756 62.300 0.038 0.000 1.036 563 V CB -1.318 30.523 31.823 0.030 0.000 0.664 563 V HN 0.570 nan 8.190 nan 0.000 0.453 564 A N -0.605 122.231 122.820 0.026 0.000 1.972 564 A HA -0.226 3.978 4.320 -0.193 0.000 0.219 564 A C 2.543 180.142 177.584 0.025 0.000 1.169 564 A CA 2.205 54.254 52.037 0.021 0.000 0.635 564 A CB -0.610 18.397 19.000 0.012 0.000 0.810 564 A HN 0.489 nan 8.150 nan 0.000 0.446 565 S N -1.025 114.693 115.700 0.030 0.000 2.357 565 S HA -0.111 4.243 4.470 -0.193 0.000 0.221 565 S C 2.052 176.686 174.600 0.057 0.000 1.031 565 S CA 1.975 60.197 58.200 0.036 0.000 0.982 565 S CB -0.580 62.634 63.200 0.024 0.000 0.853 565 S HN 0.591 nan 8.310 nan 0.000 0.458 566 T N 2.019 116.615 114.554 0.071 0.000 2.788 566 T HA -0.080 4.154 4.350 -0.193 0.000 0.268 566 T C 1.730 176.458 174.700 0.047 0.000 1.044 566 T CA 1.600 63.741 62.100 0.068 0.000 1.139 566 T CB -0.683 68.222 68.868 0.063 0.000 0.867 566 T HN 0.525 nan 8.240 nan 0.000 0.454 567 N N 0.983 119.707 118.700 0.040 0.000 2.188 567 N HA -0.066 4.558 4.740 -0.193 0.000 0.184 567 N C 1.913 177.441 175.510 0.030 0.000 1.018 567 N CA 1.004 54.074 53.050 0.033 0.000 0.858 567 N CB -0.144 38.360 38.487 0.028 0.000 0.989 567 N HN 0.289 nan 8.380 nan 0.000 0.426 568 R N -0.622 119.896 120.500 0.030 0.000 2.115 568 R HA -0.023 4.201 4.340 -0.193 0.000 0.230 568 R C 2.041 178.359 176.300 0.029 0.000 1.111 568 R CA 1.429 57.545 56.100 0.027 0.000 0.976 568 R CB -0.559 29.757 30.300 0.027 0.000 0.870 568 R HN 0.328 nan 8.270 nan 0.000 0.445 569 G N 0.060 108.881 108.800 0.035 0.000 2.402 569 G HA2 -0.252 3.592 3.960 -0.193 0.000 0.216 569 G HA3 -0.252 3.592 3.960 -0.193 0.000 0.216 569 G C 1.509 176.425 174.900 0.026 0.000 1.162 569 G CA 0.865 45.985 45.100 0.032 0.000 0.777 569 G HN 0.410 nan 8.290 nan 0.000 0.539 570 C N 0.048 119.366 119.300 0.030 0.000 2.425 570 C HA 0.033 4.377 4.460 -0.193 0.000 0.277 570 C C 2.833 177.839 174.990 0.027 0.000 1.280 570 C CA 0.962 59.998 59.018 0.031 0.000 1.744 570 C CB -0.668 27.095 27.740 0.038 0.000 1.989 570 C HN 0.488 nan 8.230 nan 0.000 0.491 571 R N 1.849 122.364 120.500 0.024 0.000 2.096 571 R HA -0.022 4.202 4.340 -0.193 0.000 0.235 571 R C 2.096 178.407 176.300 0.018 0.000 1.127 571 R CA 2.063 58.175 56.100 0.020 0.000 0.968 571 R CB -0.792 29.518 30.300 0.018 0.000 0.861 571 R HN 0.434 nan 8.270 nan 0.000 0.440 572 A N 0.210 123.041 122.820 0.018 0.000 1.930 572 A HA -0.041 4.163 4.320 -0.193 0.000 0.217 572 A C 2.293 179.884 177.584 0.013 0.000 1.175 572 A CA 1.465 53.511 52.037 0.015 0.000 0.627 572 A CB -0.501 18.509 19.000 0.016 0.000 0.815 572 A HN 0.363 nan 8.150 nan 0.000 0.443 573 I N -0.373 120.205 120.570 0.013 0.000 2.315 573 I HA -0.170 3.885 4.170 -0.193 0.000 0.248 573 I C 2.662 178.789 176.117 0.016 0.000 1.117 573 I CA 1.032 62.338 61.300 0.011 0.000 1.404 573 I CB -0.471 37.535 38.000 0.012 0.000 1.071 573 I HN 0.396 nan 8.210 nan 0.000 0.419 574 G N 0.922 109.733 108.800 0.019 0.000 2.418 574 G HA2 -0.184 3.660 3.960 -0.193 0.000 0.217 574 G HA3 -0.184 3.660 3.960 -0.193 0.000 0.217 574 G C 1.644 176.553 174.900 0.014 0.000 1.158 574 G CA 0.428 45.538 45.100 0.017 0.000 0.771 574 G HN 0.292 nan 8.290 nan 0.000 0.545 575 L N 0.759 121.990 121.223 0.013 0.000 2.465 575 L HA 0.138 4.362 4.340 -0.193 0.000 0.224 575 L C 2.482 179.360 176.870 0.014 0.000 1.145 575 L CA 0.492 55.339 54.840 0.012 0.000 0.834 575 L CB 0.076 42.142 42.059 0.012 0.000 0.944 575 L HN 0.305 nan 8.230 nan 0.000 0.451 576 G N -1.456 107.353 108.800 0.015 0.000 3.434 576 G HA2 0.354 4.198 3.960 -0.193 0.000 0.258 576 G HA3 0.354 4.198 3.960 -0.193 0.000 0.258 576 G C 1.137 176.048 174.900 0.019 0.000 1.128 576 G CA 0.367 45.477 45.100 0.017 0.000 0.792 576 G HN 0.382 nan 8.290 nan 0.000 0.539 577 G N -1.232 107.578 108.800 0.017 0.000 2.157 577 G HA2 0.277 4.122 3.960 -0.193 0.000 0.248 577 G HA3 0.277 4.122 3.960 -0.193 0.000 0.248 577 G C 0.954 175.866 174.900 0.020 0.000 0.979 577 G CA 0.518 45.628 45.100 0.018 0.000 0.650 577 G HN 2.146 nan 8.290 nan 0.000 0.529 578 G N -1.347 107.465 108.800 0.021 0.000 2.712 578 G HA2 0.479 4.323 3.960 -0.193 0.000 0.683 578 G HA3 0.479 4.323 3.960 -0.193 0.000 0.683 578 G C 0.112 175.026 174.900 0.024 0.000 1.320 578 G CA 0.761 45.876 45.100 0.026 0.000 0.847 578 G HN 2.218 nan 8.290 nan 0.000 0.553 579 A N -0.332 122.506 122.820 0.030 0.000 2.294 579 A HA 0.951 5.155 4.320 -0.193 0.000 0.330 579 A C 0.389 177.991 177.584 0.031 0.000 1.133 579 A CA 0.514 52.562 52.037 0.019 0.000 0.836 579 A CB 1.507 20.513 19.000 0.010 0.000 1.190 579 A HN 1.937 nan 8.150 nan 0.000 0.492 580 S N 0.244 115.959 115.700 0.024 0.000 2.521 580 S HA 0.744 5.098 4.470 -0.193 0.000 0.295 580 S C -0.417 174.195 174.600 0.020 0.000 1.098 580 S CA -0.393 57.826 58.200 0.031 0.000 0.999 580 S CB 1.579 64.801 63.200 0.037 0.000 1.034 580 S HN 1.348 nan 8.310 nan 0.000 0.483 581 S N 2.661 118.372 115.700 0.019 0.000 2.569 581 S HA 0.813 5.167 4.470 -0.193 0.000 0.280 581 S C -1.366 173.238 174.600 0.006 0.000 1.111 581 S CA -1.079 57.125 58.200 0.006 0.000 0.887 581 S CB 1.586 64.782 63.200 -0.007 0.000 1.095 581 S HN 0.523 nan 8.310 nan 0.000 0.476 582 R N 1.028 121.527 120.500 -0.002 0.000 2.673 582 R HA 0.567 4.792 4.340 -0.193 0.000 0.281 582 R C -1.479 174.812 176.300 -0.015 0.000 0.991 582 R CA -0.762 55.335 56.100 -0.005 0.000 0.896 582 R CB 1.990 32.288 30.300 -0.002 0.000 1.201 582 R HN 0.622 nan 8.270 nan 0.000 0.457 583 V N 4.728 124.632 119.914 -0.016 0.000 2.406 583 V HA 0.205 4.209 4.120 -0.193 0.000 0.272 583 V C 1.479 177.559 176.094 -0.023 0.000 1.043 583 V CA -0.119 62.168 62.300 -0.022 0.000 0.915 583 V CB 1.229 33.040 31.823 -0.020 0.000 0.988 583 V HN 0.630 nan 8.190 nan 0.000 0.466 584 L N 3.897 125.101 121.223 -0.032 0.000 2.298 584 L HA 0.513 4.738 4.340 -0.193 0.000 0.209 584 L C 0.920 177.768 176.870 -0.037 0.000 1.084 584 L CA 0.832 55.650 54.840 -0.037 0.000 0.816 584 L CB -0.025 42.003 42.059 -0.052 0.000 0.967 584 L HN 0.729 nan 8.230 nan 0.000 0.460 585 A N -1.030 121.768 122.820 -0.036 0.000 2.609 585 A HA 0.638 4.842 4.320 -0.193 0.000 0.291 585 A C -1.849 175.721 177.584 -0.023 0.000 1.096 585 A CA -0.359 51.659 52.037 -0.031 0.000 0.684 585 A CB 1.867 20.842 19.000 -0.041 0.000 1.282 585 A HN -0.042 nan 8.150 nan 0.000 0.412 586 D N -0.345 120.046 120.400 -0.014 0.000 2.470 586 D HA 0.533 5.058 4.640 -0.193 0.000 0.233 586 D C -0.614 175.689 176.300 0.006 0.000 1.372 586 D CA 0.881 54.877 54.000 -0.007 0.000 0.994 586 D CB 1.326 42.121 40.800 -0.008 0.000 1.377 586 D HN 1.396 nan 8.370 nan 0.000 0.586 587 G N 2.395 111.202 108.800 0.011 0.000 2.139 587 G HA2 0.361 4.205 3.960 -0.193 0.000 0.315 587 G HA3 0.361 4.205 3.960 -0.193 0.000 0.315 587 G C -0.750 174.173 174.900 0.038 0.000 1.599 587 G CA -0.885 44.234 45.100 0.031 0.000 0.960 587 G HN 0.311 nan 8.290 nan 0.000 0.615 588 M N 2.513 122.147 119.600 0.058 0.000 2.245 588 M HA 0.673 5.037 4.480 -0.193 0.000 0.330 588 M C 0.838 177.197 176.300 0.097 0.000 1.098 588 M CA -0.037 55.305 55.300 0.070 0.000 1.172 588 M CB 0.711 33.357 32.600 0.077 0.000 1.467 588 M HN 0.814 nan 8.290 nan 0.000 0.454 589 T N 1.673 116.285 114.554 0.095 0.000 2.907 589 T HA 0.891 5.125 4.350 -0.193 0.000 0.290 589 T C -0.993 173.802 174.700 0.158 0.000 1.066 589 T CA -1.036 61.139 62.100 0.126 0.000 1.012 589 T CB 1.673 70.583 68.868 0.069 0.000 1.184 589 T HN 0.769 nan 8.240 nan 0.000 0.522 590 R N -0.423 120.213 120.500 0.226 0.000 2.548 590 R HA 0.643 4.868 4.340 -0.193 0.000 0.280 590 R C -0.559 175.942 176.300 0.336 0.000 1.061 590 R CA -0.381 55.862 56.100 0.239 0.000 0.915 590 R CB 1.615 32.047 30.300 0.221 0.000 1.210 590 R HN 1.141 nan 8.270 nan 0.000 0.442 591 G N 5.133 114.117 108.800 0.306 0.000 4.487 591 G HA2 0.330 4.174 3.960 -0.193 0.000 0.339 591 G HA3 0.330 4.174 3.960 -0.193 0.000 0.339 591 G C -2.468 172.674 174.900 0.403 0.000 1.482 591 G CA -1.229 44.116 45.100 0.408 0.000 1.069 591 G HN 0.461 nan 8.290 nan 0.000 0.515 592 P HA 0.119 nan 4.420 nan 0.000 0.269 592 P C -0.121 177.294 177.300 0.191 0.000 1.217 592 P CA -0.088 63.167 63.100 0.258 0.000 0.783 592 P CB 2.142 33.993 31.700 0.250 0.000 0.898 593 V N 2.980 122.934 119.914 0.066 0.000 2.417 593 V HA 0.456 4.460 4.120 -0.193 0.000 0.291 593 V C -0.169 175.841 176.094 -0.139 0.000 1.024 593 V CA -0.700 61.480 62.300 -0.199 0.000 0.861 593 V CB 1.478 33.142 31.823 -0.265 0.000 0.985 593 V HN 0.452 nan 8.190 nan 0.000 0.436 594 V N 4.989 124.787 119.914 -0.193 0.000 3.019 594 V HA 0.787 4.791 4.120 -0.193 0.000 0.317 594 V C -0.568 175.434 176.094 -0.153 0.000 1.094 594 V CA -1.040 61.196 62.300 -0.106 0.000 1.000 594 V CB 2.149 33.951 31.823 -0.035 0.000 1.060 594 V HN 0.918 nan 8.190 nan 0.000 0.443 595 R N 1.878 122.324 120.500 -0.090 0.000 2.621 595 R HA 0.788 5.013 4.340 -0.193 0.000 0.292 595 R C -1.684 174.577 176.300 -0.064 0.000 0.969 595 R CA -0.676 55.373 56.100 -0.085 0.000 0.887 595 R CB 2.112 32.378 30.300 -0.057 0.000 1.180 595 R HN 0.653 nan 8.270 nan 0.000 0.450 596 L N 2.470 123.648 121.223 -0.073 0.000 2.303 596 L HA 0.468 4.692 4.340 -0.193 0.000 0.266 596 L C -1.663 175.183 176.870 -0.041 0.000 1.011 596 L CA -2.007 52.796 54.840 -0.062 0.000 0.818 596 L CB 1.675 43.677 42.059 -0.096 0.000 1.326 596 L HN 0.360 nan 8.230 nan 0.000 0.435 597 P HA -0.089 nan 4.420 nan 0.000 0.216 597 P C -0.261 177.029 177.300 -0.017 0.000 1.150 597 P CA 1.377 64.467 63.100 -0.016 0.000 0.843 597 P CB 0.248 31.942 31.700 -0.009 0.000 0.787 598 R N -2.611 117.876 120.500 -0.022 0.000 2.808 598 R HA 0.550 4.774 4.340 -0.193 0.000 0.272 598 R C 0.827 177.110 176.300 -0.028 0.000 0.995 598 R CA -0.400 55.688 56.100 -0.019 0.000 0.917 598 R CB 1.415 31.708 30.300 -0.011 0.000 1.217 598 R HN -0.153 nan 8.270 nan 0.000 0.471 599 A N 0.552 123.359 122.820 -0.022 0.000 2.019 599 A HA -0.131 4.074 4.320 -0.193 0.000 0.219 599 A C 1.767 179.336 177.584 -0.025 0.000 1.164 599 A CA 1.444 53.466 52.037 -0.024 0.000 0.644 599 A CB -0.543 18.449 19.000 -0.013 0.000 0.805 599 A HN 0.760 nan 8.150 nan 0.000 0.449 600 C N -0.376 118.914 119.300 -0.017 0.000 2.440 600 C HA -0.055 4.289 4.460 -0.193 0.000 0.278 600 C C 2.257 177.235 174.990 -0.019 0.000 1.295 600 C CA 0.842 59.854 59.018 -0.011 0.000 1.738 600 C CB -0.971 26.769 27.740 -0.001 0.000 1.987 600 C HN 0.602 nan 8.230 nan 0.000 0.492 601 D N 1.276 121.658 120.400 -0.030 0.000 2.117 601 D HA -0.091 4.433 4.640 -0.193 0.000 0.198 601 D C 2.311 178.535 176.300 -0.127 0.000 0.982 601 D CA 1.902 55.872 54.000 -0.051 0.000 0.828 601 D CB -0.531 40.245 40.800 -0.041 0.000 0.967 601 D HN 0.610 nan 8.370 nan 0.000 0.464 602 S N 0.894 116.523 115.700 -0.117 0.000 2.428 602 S HA 0.008 4.362 4.470 -0.193 0.000 0.230 602 S C 2.172 176.700 174.600 -0.119 0.000 1.014 602 S CA 0.908 59.018 58.200 -0.150 0.000 0.957 602 S CB -0.161 62.969 63.200 -0.116 0.000 0.784 602 S HN 0.226 nan 8.310 nan 0.000 0.499 603 A N 1.764 124.541 122.820 -0.071 0.000 1.933 603 A HA -0.081 4.124 4.320 -0.193 0.000 0.218 603 A C 2.183 179.750 177.584 -0.028 0.000 1.175 603 A CA 1.502 53.515 52.037 -0.040 0.000 0.628 603 A CB -0.731 18.258 19.000 -0.018 0.000 0.814 603 A HN 0.671 nan 8.150 nan 0.000 0.444 604 E N -0.173 120.005 120.200 -0.036 0.000 2.106 604 E HA -0.111 4.123 4.350 -0.193 0.000 0.192 604 E C 1.793 178.385 176.600 -0.014 0.000 0.984 604 E CA 1.324 57.735 56.400 0.018 0.000 0.806 604 E CB -0.040 29.695 29.700 0.059 0.000 0.750 604 E HN 0.365 nan 8.360 nan 0.000 0.458 605 V N 1.414 121.166 119.914 -0.269 0.000 2.453 605 V HA -0.208 3.796 4.120 -0.193 0.000 0.247 605 V C 2.453 178.533 176.094 -0.022 0.000 1.048 605 V CA 1.901 63.958 62.300 -0.404 0.000 1.049 605 V CB -0.461 30.947 31.823 -0.691 0.000 0.672 605 V HN 0.238 nan 8.190 nan 0.000 0.457 606 K N 0.794 121.172 120.400 -0.037 0.000 2.026 606 K HA -0.166 4.038 4.320 -0.193 0.000 0.208 606 K C 2.208 178.831 176.600 0.039 0.000 1.048 606 K CA 1.613 57.900 56.287 -0.001 0.000 0.929 606 K CB -0.378 32.105 32.500 -0.030 0.000 0.713 606 K HN 0.387 nan 8.250 nan 0.000 0.439 607 A N 0.453 123.309 122.820 0.059 0.000 1.940 607 A HA -0.199 4.005 4.320 -0.193 0.000 0.219 607 A C 1.939 179.602 177.584 0.132 0.000 1.176 607 A CA 1.517 53.599 52.037 0.075 0.000 0.631 607 A CB -1.076 17.975 19.000 0.084 0.000 0.814 607 A HN 0.750 nan 8.150 nan 0.000 0.446 608 W N 0.373 121.694 121.300 0.036 0.000 2.381 608 W HA -0.062 4.482 4.660 -0.193 0.000 0.301 608 W C 1.622 178.166 176.519 0.041 0.000 1.205 608 W CA 1.606 58.998 57.345 0.079 0.000 1.285 608 W CB -0.200 29.391 29.460 0.219 0.000 1.133 608 W HN 0.233 nan 8.180 nan 0.000 0.521 609 L N 0.369 121.683 121.223 0.150 0.000 2.362 609 L HA -0.114 4.110 4.340 -0.193 0.000 0.219 609 L C 1.826 178.631 176.870 -0.107 0.000 1.134 609 L CA 1.250 56.078 54.840 -0.019 0.000 0.807 609 L CB -0.504 41.617 42.059 0.102 0.000 0.927 609 L HN 0.015 nan 8.230 nan 0.000 0.447 610 E N -0.855 119.285 120.200 -0.100 0.000 2.474 610 E HA -0.008 4.227 4.350 -0.193 0.000 0.194 610 E C 0.742 177.255 176.600 -0.144 0.000 1.041 610 E CA 0.085 56.410 56.400 -0.125 0.000 0.874 610 E CB 0.275 29.918 29.700 -0.095 0.000 0.914 610 E HN 0.438 nan 8.360 nan 0.000 0.498 611 T N -1.111 113.334 114.554 -0.181 0.000 2.860 611 T HA 0.044 4.278 4.350 -0.193 0.000 0.299 611 T C 1.512 176.109 174.700 -0.172 0.000 1.045 611 T CA -0.068 61.925 62.100 -0.178 0.000 1.071 611 T CB 1.675 70.415 68.868 -0.214 0.000 0.985 611 T HN 0.009 nan 8.240 nan 0.000 0.537 612 S N 0.951 116.583 115.700 -0.113 0.000 2.402 612 S HA -0.141 4.213 4.470 -0.193 0.000 0.229 612 S C 1.583 176.145 174.600 -0.063 0.000 1.021 612 S CA 0.588 58.755 58.200 -0.056 0.000 0.974 612 S CB -0.477 62.701 63.200 -0.037 0.000 0.800 612 S HN 0.764 nan 8.310 nan 0.000 0.484 613 E N 1.874 121.995 120.200 -0.130 0.000 2.047 613 E HA 0.008 4.242 4.350 -0.193 0.000 0.191 613 E C 2.356 178.768 176.600 -0.314 0.000 0.987 613 E CA 1.256 57.570 56.400 -0.143 0.000 0.799 613 E CB -1.296 28.350 29.700 -0.089 0.000 0.752 613 E HN 0.645 nan 8.360 nan 0.000 0.449 614 G N 0.842 109.244 108.800 -0.663 0.000 2.404 614 G HA2 -0.265 3.579 3.960 -0.193 0.000 0.215 614 G HA3 -0.265 3.579 3.960 -0.193 0.000 0.215 614 G C 1.471 175.908 174.900 -0.772 0.000 1.174 614 G CA 0.562 44.812 45.100 -1.417 0.000 0.780 614 G HN 0.252 nan 8.290 nan 0.000 0.537 615 F N 2.495 122.136 119.950 -0.516 0.000 2.216 615 F HA 0.078 4.490 4.527 -0.193 0.000 0.300 615 F C 2.689 178.393 175.800 -0.160 0.000 1.085 615 F CA 1.142 58.977 58.000 -0.274 0.000 1.326 615 F CB -0.148 38.729 39.000 -0.206 0.000 1.027 615 F HN 0.221 nan 8.300 nan 0.000 0.497 616 A N 0.040 122.754 122.820 -0.177 0.000 1.930 616 A HA -0.096 4.109 4.320 -0.193 0.000 0.217 616 A C 2.296 179.791 177.584 -0.148 0.000 1.175 616 A CA 2.007 53.946 52.037 -0.164 0.000 0.627 616 A CB -1.536 17.439 19.000 -0.041 0.000 0.815 616 A HN 0.439 nan 8.150 nan 0.000 0.443 617 V N -2.190 117.660 119.914 -0.108 0.000 2.453 617 V HA -0.110 3.894 4.120 -0.193 0.000 0.247 617 V C 2.058 178.174 176.094 0.036 0.000 1.048 617 V CA 1.444 63.755 62.300 0.018 0.000 1.049 617 V CB -0.782 31.125 31.823 0.140 0.000 0.672 617 V HN 0.385 nan 8.190 nan 0.000 0.457 618 I N 0.878 121.429 120.570 -0.031 0.000 2.439 618 I HA -0.121 3.933 4.170 -0.193 0.000 0.251 618 I C 2.555 178.654 176.117 -0.029 0.000 1.139 618 I CA 2.059 63.391 61.300 0.054 0.000 1.438 618 I CB -1.063 36.991 38.000 0.090 0.000 1.085 618 I HN 0.474 nan 8.210 nan 0.000 0.427 619 K N 1.315 121.535 120.400 -0.301 0.000 2.097 619 K HA -0.214 3.990 4.320 -0.193 0.000 0.205 619 K C 2.078 178.654 176.600 -0.039 0.000 1.050 619 K CA 1.403 57.511 56.287 -0.299 0.000 0.938 619 K CB 0.006 32.157 32.500 -0.580 0.000 0.718 619 K HN 0.260 nan 8.250 nan 0.000 0.442 620 E N -0.127 120.057 120.200 -0.027 0.000 2.106 620 E HA -0.175 4.059 4.350 -0.193 0.000 0.192 620 E C 1.728 178.368 176.600 0.067 0.000 0.984 620 E CA 0.984 57.401 56.400 0.028 0.000 0.806 620 E CB -0.095 29.623 29.700 0.030 0.000 0.750 620 E HN 0.432 nan 8.360 nan 0.000 0.458 621 A N 0.573 123.450 122.820 0.095 0.000 1.873 621 A HA -0.139 4.065 4.320 -0.193 0.000 0.215 621 A C 1.996 179.638 177.584 0.096 0.000 1.186 621 A CA 1.092 53.189 52.037 0.100 0.000 0.616 621 A CB -0.920 18.162 19.000 0.135 0.000 0.823 621 A HN 0.480 nan 8.150 nan 0.000 0.442 622 F N 1.116 121.066 119.950 0.000 0.000 2.095 622 F HA -0.209 4.202 4.527 -0.193 0.000 0.298 622 F C 1.514 177.310 175.800 -0.007 0.000 1.104 622 F CA 2.203 60.197 58.000 -0.010 0.000 1.232 622 F CB -0.044 38.973 39.000 0.028 0.000 0.987 622 F HN 0.240 nan 8.300 nan 0.000 0.475 623 D N -0.822 119.712 120.400 0.223 0.000 2.317 623 D HA -0.084 4.440 4.640 -0.193 0.000 0.211 623 D C 2.367 178.685 176.300 0.029 0.000 0.966 623 D CA 1.154 55.242 54.000 0.145 0.000 0.876 623 D CB -0.354 40.523 40.800 0.129 0.000 0.927 623 D HN 0.347 nan 8.370 nan 0.000 0.519 624 S N -0.600 115.102 115.700 0.003 0.000 2.522 624 S HA -0.098 4.257 4.470 -0.193 0.000 0.227 624 S C 1.855 176.420 174.600 -0.060 0.000 0.986 624 S CA 1.174 59.361 58.200 -0.022 0.000 0.929 624 S CB -0.525 62.670 63.200 -0.009 0.000 0.769 624 S HN 0.289 nan 8.310 nan 0.000 0.529 625 T N -1.791 112.700 114.554 -0.105 0.000 3.067 625 T HA 0.313 4.547 4.350 -0.193 0.000 0.257 625 T C 0.652 175.281 174.700 -0.120 0.000 1.105 625 T CA 0.389 62.409 62.100 -0.132 0.000 1.104 625 T CB -0.075 68.665 68.868 -0.214 0.000 0.925 625 T HN 0.401 nan 8.240 nan 0.000 0.498 626 S N -0.754 114.880 115.700 -0.110 0.000 2.567 626 S HA 0.433 4.787 4.470 -0.193 0.000 0.270 626 S C 0.337 174.858 174.600 -0.132 0.000 1.152 626 S CA -0.935 57.201 58.200 -0.108 0.000 0.835 626 S CB 1.440 64.593 63.200 -0.078 0.000 1.115 626 S HN 0.225 nan 8.310 nan 0.000 0.459 627 R N 1.198 121.541 120.500 -0.261 0.000 2.080 627 R HA -0.008 4.217 4.340 -0.193 0.000 0.236 627 R C 1.147 177.243 176.300 -0.339 0.000 1.137 627 R CA 2.293 58.132 56.100 -0.435 0.000 0.943 627 R CB -0.467 29.293 30.300 -0.899 0.000 0.846 627 R HN 0.659 nan 8.270 nan 0.000 0.431 628 F N 0.682 120.648 119.950 0.027 0.000 2.765 628 F HA 0.313 4.726 4.527 -0.191 0.000 0.302 628 F C 0.857 176.708 175.800 0.085 0.000 1.111 628 F CA -0.564 57.464 58.000 0.047 0.000 1.359 628 F CB 0.302 39.327 39.000 0.040 0.000 1.097 628 F HN -0.012 nan 8.300 nan 0.000 0.577 629 A N 1.866 124.810 122.820 0.207 0.000 2.655 629 A HA 0.322 4.526 4.320 -0.193 0.000 0.297 629 A C 0.150 177.914 177.584 0.300 0.000 1.461 629 A CA -0.100 52.096 52.037 0.266 0.000 1.146 629 A CB -0.335 18.714 19.000 0.082 0.000 1.108 629 A HN 0.091 nan 8.150 nan 0.000 0.550 630 R N 2.421 123.096 120.500 0.292 0.000 2.422 630 R HA 0.292 4.516 4.340 -0.193 0.000 0.307 630 R C -1.159 175.224 176.300 0.139 0.000 1.004 630 R CA -0.824 55.395 56.100 0.199 0.000 0.882 630 R CB 1.068 31.457 30.300 0.149 0.000 1.164 630 R HN 0.637 nan 8.270 nan 0.000 0.489 631 L N 2.866 124.125 121.223 0.059 0.000 2.367 631 L HA 0.184 4.408 4.340 -0.193 0.000 0.275 631 L C 0.272 177.181 176.870 0.065 0.000 1.129 631 L CA 0.541 55.302 54.840 -0.132 0.000 0.839 631 L CB 0.691 42.537 42.059 -0.354 0.000 1.133 631 L HN 0.481 nan 8.230 nan 0.000 0.453 632 Q N 3.332 123.178 119.800 0.077 0.000 2.166 632 Q HA 0.350 4.574 4.340 -0.193 0.000 0.226 632 Q C -0.584 175.532 176.000 0.193 0.000 0.989 632 Q CA -1.021 54.863 55.803 0.136 0.000 0.966 632 Q CB 0.678 29.445 28.738 0.047 0.000 1.173 632 Q HN 0.552 nan 8.270 nan 0.000 0.509 633 K N 0.733 121.122 120.400 -0.018 0.000 2.530 633 K HA -0.033 4.171 4.320 -0.193 0.000 0.280 633 K C -0.763 175.793 176.600 -0.074 0.000 1.004 633 K CA 0.278 56.421 56.287 -0.241 0.000 1.071 633 K CB -0.026 32.327 32.500 -0.245 0.000 0.876 633 K HN 0.390 nan 8.250 nan 0.000 0.487 634 L N 2.484 123.660 121.223 -0.079 0.000 2.436 634 L HA 0.152 4.376 4.340 -0.193 0.000 0.265 634 L C 0.688 177.539 176.870 -0.032 0.000 1.168 634 L CA -0.356 54.450 54.840 -0.057 0.000 0.815 634 L CB 0.480 42.494 42.059 -0.076 0.000 1.109 634 L HN 0.670 nan 8.230 nan 0.000 0.462 635 H N 1.113 120.147 119.070 -0.061 0.000 2.589 635 H HA 0.455 4.896 4.556 -0.192 0.000 0.351 635 H C -1.169 174.237 175.328 0.130 0.000 1.074 635 H CA -0.427 55.631 56.048 0.017 0.000 1.203 635 H CB 1.887 31.656 29.762 0.011 0.000 1.558 635 H HN 0.724 nan 8.280 nan 0.000 0.522 636 T N 1.286 115.862 114.554 0.036 0.000 2.906 636 T HA 0.657 4.892 4.350 -0.193 0.000 0.295 636 T C -0.677 174.092 174.700 0.116 0.000 1.061 636 T CA -0.941 61.237 62.100 0.131 0.000 1.000 636 T CB 1.894 70.758 68.868 -0.007 0.000 1.103 636 T HN 0.386 nan 8.240 nan 0.000 0.486 637 S N 0.762 116.469 115.700 0.012 0.000 2.547 637 S HA 0.626 4.981 4.470 -0.193 0.000 0.281 637 S C -0.818 173.797 174.600 0.025 0.000 1.118 637 S CA -0.731 57.462 58.200 -0.011 0.000 0.947 637 S CB 0.987 64.119 63.200 -0.113 0.000 1.053 637 S HN 0.732 nan 8.310 nan 0.000 0.482 638 I N 2.238 122.826 120.570 0.031 0.000 2.437 638 I HA 0.641 4.695 4.170 -0.193 0.000 0.298 638 I C 0.055 176.218 176.117 0.075 0.000 0.984 638 I CA -0.385 60.939 61.300 0.040 0.000 1.214 638 I CB 1.549 39.549 38.000 0.000 0.000 1.365 638 I HN 0.732 nan 8.210 nan 0.000 0.469 639 A N 4.960 127.849 122.820 0.114 0.000 2.763 639 A HA 0.681 4.885 4.320 -0.193 0.000 0.325 639 A C 0.393 178.012 177.584 0.059 0.000 1.209 639 A CA 0.127 52.224 52.037 0.101 0.000 0.764 639 A CB 0.146 19.252 19.000 0.177 0.000 1.120 639 A HN 1.079 nan 8.150 nan 0.000 0.463 640 G N 2.791 111.607 108.800 0.027 0.000 2.557 640 G HA2 -0.372 3.472 3.960 -0.193 0.000 0.292 640 G HA3 -0.372 3.472 3.960 -0.193 0.000 0.292 640 G C 1.022 175.916 174.900 -0.010 0.000 1.162 640 G CA 0.792 45.898 45.100 0.009 0.000 0.964 640 G HN 1.555 nan 8.290 nan 0.000 0.541 641 R N 1.417 121.906 120.500 -0.019 0.000 2.317 641 R HA 0.255 4.479 4.340 -0.193 0.000 0.208 641 R C 0.535 176.791 176.300 -0.075 0.000 0.914 641 R CA 0.488 56.563 56.100 -0.042 0.000 1.060 641 R CB -0.368 29.911 30.300 -0.034 0.000 1.015 641 R HN 0.540 nan 8.270 nan 0.000 0.498 642 N N 1.141 119.794 118.700 -0.077 0.000 2.525 642 N HA 0.209 4.833 4.740 -0.193 0.000 0.271 642 N C -1.395 173.978 175.510 -0.229 0.000 1.194 642 N CA -0.505 52.431 53.050 -0.191 0.000 0.964 642 N CB 1.111 39.493 38.487 -0.175 0.000 1.126 642 N HN 0.007 nan 8.380 nan 0.000 0.452 643 L N 2.891 123.889 121.223 -0.375 0.000 2.406 643 L HA 0.408 4.632 4.340 -0.193 0.000 0.272 643 L C -1.833 174.764 176.870 -0.454 0.000 0.980 643 L CA -0.664 54.003 54.840 -0.288 0.000 0.831 643 L CB 0.709 42.665 42.059 -0.172 0.000 1.253 643 L HN 0.445 nan 8.230 nan 0.000 0.406 644 Y N 5.747 125.923 120.300 -0.207 0.000 2.328 644 Y HA 0.637 5.072 4.550 -0.192 0.000 0.337 644 Y C -0.062 175.765 175.900 -0.122 0.000 1.008 644 Y CA -0.456 57.480 58.100 -0.274 0.000 1.129 644 Y CB 1.278 39.250 38.460 -0.812 0.000 1.185 644 Y HN 0.397 nan 8.280 nan 0.000 0.476 645 I N 4.121 124.811 120.570 0.200 0.000 2.410 645 I HA 0.394 4.448 4.170 -0.193 0.000 0.286 645 I C -0.313 175.938 176.117 0.224 0.000 1.009 645 I CA -0.783 60.598 61.300 0.135 0.000 1.111 645 I CB 1.674 39.676 38.000 0.003 0.000 1.262 645 I HN 0.467 nan 8.210 nan 0.000 0.443 646 R N 6.107 126.727 120.500 0.200 0.000 2.230 646 R HA 0.434 4.658 4.340 -0.193 0.000 0.337 646 R C -1.299 174.993 176.300 -0.013 0.000 1.063 646 R CA -0.553 55.653 56.100 0.177 0.000 0.935 646 R CB 0.439 30.805 30.300 0.110 0.000 1.121 646 R HN 0.351 nan 8.270 nan 0.000 0.486 647 F N 2.452 122.473 119.950 0.120 0.000 2.438 647 F HA 0.209 4.620 4.527 -0.194 0.000 0.356 647 F C 0.679 176.473 175.800 -0.010 0.000 1.099 647 F CA 0.020 58.027 58.000 0.012 0.000 1.185 647 F CB 1.209 40.240 39.000 0.052 0.000 1.115 647 F HN 0.336 nan 8.300 nan 0.000 0.526 648 Q N 2.631 122.468 119.800 0.062 0.000 2.340 648 Q HA 0.641 4.866 4.340 -0.193 0.000 0.268 648 Q C -1.138 174.866 176.000 0.007 0.000 1.031 648 Q CA -0.513 55.319 55.803 0.050 0.000 0.804 648 Q CB 1.989 30.743 28.738 0.026 0.000 1.286 648 Q HN 0.724 nan 8.270 nan 0.000 0.448 649 S N 2.539 118.287 115.700 0.079 0.000 2.552 649 S HA 0.523 4.877 4.470 -0.193 0.000 0.272 649 S C -1.252 173.427 174.600 0.131 0.000 1.150 649 S CA -0.727 57.540 58.200 0.112 0.000 0.849 649 S CB 1.306 64.634 63.200 0.215 0.000 1.113 649 S HN 0.737 nan 8.310 nan 0.000 0.458 650 R N 0.838 121.407 120.500 0.117 0.000 2.738 650 R HA 0.508 4.733 4.340 -0.193 0.000 0.275 650 R C 0.155 176.529 176.300 0.122 0.000 1.121 650 R CA 0.419 56.570 56.100 0.085 0.000 1.207 650 R CB 0.577 30.912 30.300 0.058 0.000 1.141 650 R HN 0.759 nan 8.270 nan 0.000 0.571 651 S N -1.034 114.688 115.700 0.037 0.000 2.745 651 S HA 0.250 4.604 4.470 -0.193 0.000 0.232 651 S C 0.571 175.006 174.600 -0.275 0.000 0.804 651 S CA -0.301 57.925 58.200 0.043 0.000 1.071 651 S CB 0.464 63.701 63.200 0.062 0.000 1.480 651 S HN 1.096 nan 8.310 nan 0.000 0.467 652 G N 3.015 111.401 108.800 -0.689 0.000 2.611 652 G HA2 -0.334 3.510 3.960 -0.193 0.000 0.301 652 G HA3 -0.334 3.510 3.960 -0.193 0.000 0.301 652 G C 0.155 174.732 174.900 -0.539 0.000 1.233 652 G CA 0.908 45.251 45.100 -1.262 0.000 0.993 652 G HN 0.498 nan 8.290 nan 0.000 0.553 653 D N 1.797 121.930 120.400 -0.445 0.000 2.349 653 D HA 0.414 4.938 4.640 -0.193 0.000 0.214 653 D C 1.414 177.624 176.300 -0.149 0.000 1.063 653 D CA 0.756 54.622 54.000 -0.222 0.000 0.847 653 D CB 0.231 40.933 40.800 -0.164 0.000 0.933 653 D HN 0.745 nan 8.370 nan 0.000 0.513 654 A N 1.159 123.894 122.820 -0.142 0.000 2.386 654 A HA 0.135 4.340 4.320 -0.193 0.000 0.248 654 A C 1.409 178.959 177.584 -0.057 0.000 1.082 654 A CA -0.323 51.673 52.037 -0.069 0.000 0.789 654 A CB 0.789 19.777 19.000 -0.019 0.000 1.025 654 A HN 0.014 nan 8.150 nan 0.000 0.490 655 M N 1.265 120.840 119.600 -0.042 0.000 2.149 655 M HA -0.071 4.293 4.480 -0.193 0.000 0.261 655 M C 1.335 177.638 176.300 0.005 0.000 1.064 655 M CA 2.598 57.882 55.300 -0.027 0.000 1.102 655 M CB -0.702 31.882 32.600 -0.028 0.000 1.369 655 M HN 1.659 nan 8.290 nan 0.000 0.408 656 G N -0.240 108.571 108.800 0.018 0.000 2.163 656 G HA2 -0.249 3.595 3.960 -0.193 0.000 0.213 656 G HA3 -0.249 3.595 3.960 -0.193 0.000 0.213 656 G C 0.778 175.714 174.900 0.059 0.000 0.991 656 G CA 0.613 45.741 45.100 0.047 0.000 0.653 656 G HN 0.459 nan 8.290 nan 0.000 0.518 657 M N 0.564 120.192 119.600 0.047 0.000 2.065 657 M HA -0.105 4.260 4.480 -0.193 0.000 0.259 657 M C 2.360 178.685 176.300 0.041 0.000 1.071 657 M CA 2.434 57.765 55.300 0.051 0.000 1.109 657 M CB -0.539 32.087 32.600 0.042 0.000 1.313 657 M HN 0.296 nan 8.290 nan 0.000 0.408 658 N N 0.329 119.046 118.700 0.028 0.000 2.223 658 N HA -0.177 4.447 4.740 -0.193 0.000 0.185 658 N C 1.747 177.255 175.510 -0.004 0.000 1.016 658 N CA 1.419 54.476 53.050 0.012 0.000 0.863 658 N CB -0.550 37.943 38.487 0.010 0.000 0.983 658 N HN 0.511 nan 8.380 nan 0.000 0.429 659 M N 0.238 119.844 119.600 0.011 0.000 2.132 659 M HA -0.070 4.294 4.480 -0.193 0.000 0.263 659 M C 1.570 177.839 176.300 -0.051 0.000 1.065 659 M CA 1.255 56.551 55.300 -0.006 0.000 1.122 659 M CB -0.019 32.615 32.600 0.056 0.000 1.365 659 M HN -0.030 nan 8.290 nan 0.000 0.411 660 I N 0.275 120.864 120.570 0.031 0.000 2.500 660 I HA -0.214 3.840 4.170 -0.193 0.000 0.252 660 I C 2.583 178.703 176.117 0.006 0.000 1.142 660 I CA 1.242 62.604 61.300 0.104 0.000 1.451 660 I CB -0.175 37.970 38.000 0.242 0.000 1.093 660 I HN 0.391 nan 8.210 nan 0.000 0.430 661 S N 0.203 115.898 115.700 -0.008 0.000 2.402 661 S HA -0.231 4.123 4.470 -0.193 0.000 0.229 661 S C 2.084 176.618 174.600 -0.111 0.000 1.021 661 S CA 1.076 59.256 58.200 -0.034 0.000 0.974 661 S CB -0.384 62.814 63.200 -0.003 0.000 0.800 661 S HN 0.388 nan 8.310 nan 0.000 0.484 662 K N 1.346 121.660 120.400 -0.142 0.000 2.025 662 K HA 0.021 4.225 4.320 -0.193 0.000 0.207 662 K C 2.363 178.781 176.600 -0.304 0.000 1.049 662 K CA 1.203 57.383 56.287 -0.178 0.000 0.933 662 K CB -0.912 31.498 32.500 -0.149 0.000 0.714 662 K HN 0.470 nan 8.250 nan 0.000 0.438 663 G N -0.235 108.241 108.800 -0.540 0.000 2.432 663 G HA2 -0.217 3.628 3.960 -0.193 0.000 0.219 663 G HA3 -0.217 3.628 3.960 -0.193 0.000 0.219 663 G C 1.401 175.888 174.900 -0.688 0.000 1.135 663 G CA 1.328 45.809 45.100 -1.031 0.000 0.767 663 G HN 0.313 nan 8.290 nan 0.000 0.550 664 T N 0.570 114.865 114.554 -0.431 0.000 2.777 664 T HA -0.043 4.191 4.350 -0.193 0.000 0.266 664 T C 2.188 176.707 174.700 -0.301 0.000 1.040 664 T CA 1.383 63.205 62.100 -0.464 0.000 1.141 664 T CB -0.116 68.554 68.868 -0.330 0.000 0.868 664 T HN 0.440 nan 8.240 nan 0.000 0.444 665 E N 0.584 120.670 120.200 -0.190 0.000 2.077 665 E HA -0.132 4.102 4.350 -0.193 0.000 0.193 665 E C 2.242 178.794 176.600 -0.080 0.000 0.989 665 E CA 1.009 57.345 56.400 -0.106 0.000 0.800 665 E CB -0.051 29.598 29.700 -0.085 0.000 0.746 665 E HN 0.297 nan 8.360 nan 0.000 0.452 666 K N 0.513 120.851 120.400 -0.104 0.000 2.155 666 K HA -0.037 4.167 4.320 -0.193 0.000 0.203 666 K C 1.894 178.502 176.600 0.014 0.000 1.052 666 K CA 0.956 57.213 56.287 -0.051 0.000 0.948 666 K CB 0.014 32.468 32.500 -0.077 0.000 0.728 666 K HN 0.066 nan 8.250 nan 0.000 0.448 667 A N 0.598 123.423 122.820 0.009 0.000 1.930 667 A HA -0.068 4.137 4.320 -0.193 0.000 0.217 667 A C 1.998 179.700 177.584 0.197 0.000 1.175 667 A CA 1.084 53.207 52.037 0.145 0.000 0.627 667 A CB -0.478 18.646 19.000 0.208 0.000 0.815 667 A HN 0.299 nan 8.150 nan 0.000 0.443 668 L N -0.006 121.285 121.223 0.113 0.000 2.217 668 L HA -0.104 4.120 4.340 -0.193 0.000 0.211 668 L C 2.914 179.888 176.870 0.174 0.000 1.107 668 L CA 1.367 56.313 54.840 0.177 0.000 0.783 668 L CB -0.216 41.911 42.059 0.114 0.000 0.919 668 L HN 0.610 nan 8.230 nan 0.000 0.442 669 S N -0.337 115.429 115.700 0.110 0.000 2.436 669 S HA -0.168 4.187 4.470 -0.193 0.000 0.228 669 S C 2.006 176.705 174.600 0.164 0.000 1.014 669 S CA 0.820 59.075 58.200 0.091 0.000 0.950 669 S CB 0.030 63.234 63.200 0.008 0.000 0.784 669 S HN 0.175 nan 8.310 nan 0.000 0.504 670 K N 1.155 121.666 120.400 0.185 0.000 2.103 670 K HA 0.135 4.339 4.320 -0.193 0.000 0.204 670 K C 1.920 178.725 176.600 0.342 0.000 1.052 670 K CA 1.132 57.568 56.287 0.248 0.000 0.945 670 K CB -0.892 31.756 32.500 0.247 0.000 0.722 670 K HN 0.395 nan 8.250 nan 0.000 0.443 671 L N 0.722 122.137 121.223 0.321 0.000 2.141 671 L HA -0.108 4.116 4.340 -0.193 0.000 0.209 671 L C 2.225 179.279 176.870 0.306 0.000 1.094 671 L CA 1.891 56.918 54.840 0.312 0.000 0.763 671 L CB -0.803 41.450 42.059 0.323 0.000 0.908 671 L HN 0.469 nan 8.230 nan 0.000 0.437 672 H N -0.200 118.975 119.070 0.175 0.000 2.457 672 H HA -0.107 4.333 4.556 -0.193 0.000 0.294 672 H C 1.763 177.131 175.328 0.065 0.000 1.064 672 H CA 1.681 57.803 56.048 0.123 0.000 1.330 672 H CB 0.388 30.200 29.762 0.083 0.000 1.395 672 H HN 0.554 nan 8.280 nan 0.000 0.541 673 E N -0.496 119.811 120.200 0.179 0.000 2.107 673 E HA -0.154 4.080 4.350 -0.193 0.000 0.191 673 E C 1.675 178.139 176.600 -0.227 0.000 0.982 673 E CA 0.818 57.217 56.400 -0.002 0.000 0.809 673 E CB -0.038 29.655 29.700 -0.011 0.000 0.756 673 E HN 0.517 nan 8.360 nan 0.000 0.459 674 Y N -0.935 119.177 120.300 -0.314 0.000 2.457 674 Y HA -0.010 4.425 4.550 -0.192 0.000 0.292 674 Y C 0.362 175.601 175.900 -1.102 0.000 1.125 674 Y CA 0.642 58.294 58.100 -0.747 0.000 1.254 674 Y CB 0.392 38.190 38.460 -1.103 0.000 1.012 674 Y HN -0.090 nan 8.280 nan 0.000 0.555 675 F N 0.167 120.015 119.950 -0.171 0.000 2.931 675 F HA 0.319 4.730 4.527 -0.193 0.000 0.375 675 F C -1.971 173.629 175.800 -0.333 0.000 1.243 675 F CA -2.225 55.647 58.000 -0.213 0.000 1.206 675 F CB 1.181 40.070 39.000 -0.185 0.000 1.643 675 F HN -0.203 nan 8.300 nan 0.000 0.593 676 P HA -0.152 nan 4.420 nan 0.000 0.222 676 P C 0.729 177.825 177.300 -0.340 0.000 1.147 676 P CA 1.407 64.237 63.100 -0.449 0.000 0.790 676 P CB 0.363 31.935 31.700 -0.213 0.000 0.780 677 E N -1.019 119.096 120.200 -0.141 0.000 2.502 677 E HA 0.057 4.291 4.350 -0.193 0.000 0.194 677 E C 1.032 177.606 176.600 -0.043 0.000 1.062 677 E CA -0.240 56.122 56.400 -0.063 0.000 0.867 677 E CB -0.315 29.372 29.700 -0.021 0.000 0.888 677 E HN 0.266 nan 8.360 nan 0.000 0.510 678 M N 2.123 121.682 119.600 -0.068 0.000 2.217 678 M HA -0.007 4.358 4.480 -0.193 0.000 0.352 678 M C -0.242 176.106 176.300 0.080 0.000 1.376 678 M CA 0.174 55.471 55.300 -0.006 0.000 1.107 678 M CB 0.599 33.209 32.600 0.018 0.000 1.723 678 M HN -0.098 nan 8.290 nan 0.000 0.461 679 Q N 5.161 124.996 119.800 0.058 0.000 2.243 679 Q HA 0.390 4.614 4.340 -0.193 0.000 0.252 679 Q C -1.462 174.576 176.000 0.064 0.000 0.909 679 Q CA -0.551 55.297 55.803 0.075 0.000 0.922 679 Q CB 1.039 29.798 28.738 0.035 0.000 1.215 679 Q HN 0.836 nan 8.270 nan 0.000 0.427 680 I N 5.549 126.164 120.570 0.075 0.000 2.269 680 I HA 0.004 4.058 4.170 -0.193 0.000 0.293 680 I C 0.802 176.937 176.117 0.030 0.000 1.106 680 I CA -0.246 61.086 61.300 0.053 0.000 1.248 680 I CB 0.812 38.846 38.000 0.057 0.000 1.444 680 I HN 0.758 nan 8.210 nan 0.000 0.497 681 L N 6.605 127.836 121.223 0.013 0.000 2.056 681 L HA 0.212 4.436 4.340 -0.193 0.000 0.207 681 L C 0.874 177.760 176.870 0.026 0.000 1.078 681 L CA 1.332 56.178 54.840 0.011 0.000 0.749 681 L CB -0.026 42.028 42.059 -0.009 0.000 0.901 681 L HN 0.676 nan 8.230 nan 0.000 0.433 682 A N -2.585 120.257 122.820 0.036 0.000 2.555 682 A HA 0.412 4.616 4.320 -0.193 0.000 0.297 682 A C 0.256 177.883 177.584 0.072 0.000 1.060 682 A CA 0.089 52.158 52.037 0.053 0.000 0.710 682 A CB 0.559 19.598 19.000 0.065 0.000 1.282 682 A HN -0.121 nan 8.150 nan 0.000 0.399 683 V N 1.451 121.404 119.914 0.066 0.000 2.626 683 V HA 0.031 4.036 4.120 -0.193 0.000 0.252 683 V C 0.988 177.150 176.094 0.112 0.000 1.067 683 V CA 2.643 64.988 62.300 0.075 0.000 1.081 683 V CB 0.154 32.003 31.823 0.043 0.000 0.686 683 V HN 1.159 nan 8.190 nan 0.000 0.468 684 S N -0.559 115.209 115.700 0.113 0.000 2.596 684 S HA 0.618 4.972 4.470 -0.193 0.000 0.318 684 S C 0.521 175.219 174.600 0.163 0.000 1.097 684 S CA -0.032 58.255 58.200 0.146 0.000 1.080 684 S CB 1.294 64.566 63.200 0.120 0.000 0.991 684 S HN 0.467 nan 8.310 nan 0.000 0.471 685 G N 3.088 112.028 108.800 0.233 0.000 3.523 685 G HA2 0.205 4.049 3.960 -0.193 0.000 0.270 685 G HA3 0.205 4.049 3.960 -0.193 0.000 0.270 685 G C 0.412 175.496 174.900 0.308 0.000 1.134 685 G CA -0.560 44.718 45.100 0.296 0.000 0.825 685 G HN 0.820 nan 8.290 nan 0.000 0.534 686 N N -1.621 117.212 118.700 0.221 0.000 2.800 686 N HA -0.230 4.394 4.740 -0.193 0.000 0.250 686 N C 0.348 175.973 175.510 0.192 0.000 1.078 686 N CA 0.738 53.885 53.050 0.162 0.000 0.804 686 N CB -1.577 36.976 38.487 0.111 0.000 1.135 686 N HN 0.495 nan 8.380 nan 0.000 0.565 687 Y N -0.268 120.088 120.300 0.094 0.000 2.468 687 Y HA 0.245 4.681 4.550 -0.191 0.000 0.268 687 Y C 1.660 177.604 175.900 0.074 0.000 1.177 687 Y CA -0.102 58.035 58.100 0.062 0.000 1.265 687 Y CB -0.082 38.468 38.460 0.150 0.000 1.103 687 Y HN 0.369 nan 8.280 nan 0.000 0.522 688 C N -0.962 118.392 119.300 0.090 0.000 2.473 688 C HA -0.038 4.306 4.460 -0.193 0.000 0.279 688 C C 1.196 176.156 174.990 -0.050 0.000 1.250 688 C CA 0.915 59.957 59.018 0.041 0.000 1.713 688 C CB -1.188 26.607 27.740 0.090 0.000 2.066 688 C HN 0.310 nan 8.230 nan 0.000 0.474 689 T N 1.152 115.682 114.554 -0.040 0.000 2.795 689 T HA 0.368 4.602 4.350 -0.193 0.000 0.282 689 T C -0.938 173.779 174.700 0.028 0.000 0.980 689 T CA 0.162 62.267 62.100 0.009 0.000 1.012 689 T CB 1.228 70.094 68.868 -0.003 0.000 0.936 689 T HN 0.320 nan 8.240 nan 0.000 0.457 690 D N 2.123 122.552 120.400 0.048 0.000 2.280 690 D HA 0.314 4.839 4.640 -0.193 0.000 0.236 690 D C 0.148 176.474 176.300 0.044 0.000 1.082 690 D CA -0.479 53.551 54.000 0.050 0.000 0.834 690 D CB 0.425 41.262 40.800 0.061 0.000 1.100 690 D HN 0.506 nan 8.370 nan 0.000 0.486 691 K N 0.800 121.223 120.400 0.039 0.000 3.341 691 K HA -0.226 3.979 4.320 -0.193 0.000 0.305 691 K C -0.580 176.033 176.600 0.022 0.000 1.270 691 K CA 0.815 57.121 56.287 0.033 0.000 0.897 691 K CB -0.933 31.590 32.500 0.038 0.000 1.264 691 K HN 0.338 nan 8.250 nan 0.000 0.468 692 K N 0.155 120.566 120.400 0.019 0.000 2.435 692 K HA 0.385 4.589 4.320 -0.193 0.000 0.251 692 K C -2.707 173.893 176.600 0.000 0.000 0.954 692 K CA -2.094 54.198 56.287 0.009 0.000 0.820 692 K CB 1.281 33.790 32.500 0.014 0.000 1.292 692 K HN -0.232 nan 8.250 nan 0.000 0.436 693 P HA 0.220 nan 4.420 nan 0.000 0.267 693 P C -1.360 175.929 177.300 -0.018 0.000 1.205 693 P CA -0.297 62.788 63.100 -0.026 0.000 0.765 693 P CB 0.892 32.563 31.700 -0.048 0.000 0.828 694 A N 2.352 125.166 122.820 -0.010 0.000 2.532 694 A HA 0.546 4.751 4.320 -0.193 0.000 0.296 694 A C 0.851 178.449 177.584 0.023 0.000 1.058 694 A CA -0.113 51.922 52.037 -0.003 0.000 0.729 694 A CB 1.026 20.020 19.000 -0.009 0.000 1.285 694 A HN 0.387 nan 8.150 nan 0.000 0.396 695 A N 1.844 124.680 122.820 0.027 0.000 2.070 695 A HA -0.057 4.147 4.320 -0.193 0.000 0.220 695 A C 1.717 179.359 177.584 0.097 0.000 1.159 695 A CA 1.825 53.915 52.037 0.088 0.000 0.656 695 A CB -0.523 18.518 19.000 0.067 0.000 0.800 695 A HN 1.257 nan 8.150 nan 0.000 0.453 696 I N -0.341 120.226 120.570 -0.005 0.000 2.394 696 I HA -0.228 3.826 4.170 -0.193 0.000 0.251 696 I C 1.741 177.809 176.117 -0.081 0.000 1.136 696 I CA 1.337 62.573 61.300 -0.106 0.000 1.425 696 I CB -0.145 37.692 38.000 -0.272 0.000 1.079 696 I HN 0.275 nan 8.210 nan 0.000 0.425 697 N N 0.425 119.118 118.700 -0.013 0.000 2.188 697 N HA -0.239 4.385 4.740 -0.193 0.000 0.184 697 N C 1.497 177.060 175.510 0.089 0.000 1.018 697 N CA 1.302 54.362 53.050 0.018 0.000 0.858 697 N CB -0.573 37.940 38.487 0.045 0.000 0.989 697 N HN 0.612 nan 8.380 nan 0.000 0.426 698 W N 1.390 122.661 121.300 -0.049 0.000 2.388 698 W HA -0.000 4.535 4.660 -0.208 0.000 0.294 698 W C 1.296 177.796 176.519 -0.032 0.000 1.212 698 W CA 0.719 58.049 57.345 -0.025 0.000 1.271 698 W CB 0.016 29.476 29.460 -0.000 0.000 1.126 698 W HN -0.017 nan 8.180 nan 0.000 0.535 699 I N 0.006 120.566 120.570 -0.017 0.000 2.731 699 I HA -0.117 3.938 4.170 -0.193 0.000 0.260 699 I C 2.145 178.176 176.117 -0.143 0.000 1.138 699 I CA 0.803 62.034 61.300 -0.116 0.000 1.461 699 I CB -0.290 37.708 38.000 -0.004 0.000 1.128 699 I HN -0.247 nan 8.210 nan 0.000 0.438 700 E N 0.825 120.945 120.200 -0.134 0.000 2.389 700 E HA 0.226 4.461 4.350 -0.193 0.000 0.199 700 E C 0.867 177.396 176.600 -0.119 0.000 0.978 700 E CA 0.560 56.875 56.400 -0.142 0.000 0.912 700 E CB 0.658 30.232 29.700 -0.210 0.000 0.907 700 E HN 0.374 nan 8.360 nan 0.000 0.494 701 G N 1.816 110.550 108.800 -0.109 0.000 2.746 701 G HA2 -0.233 3.611 3.960 -0.193 0.000 0.685 701 G HA3 -0.233 3.611 3.960 -0.193 0.000 0.685 701 G C -0.494 174.374 174.900 -0.054 0.000 1.350 701 G CA -0.119 44.933 45.100 -0.081 0.000 0.837 701 G HN 0.193 nan 8.290 nan 0.000 0.564 702 R N 0.322 120.807 120.500 -0.025 0.000 2.560 702 R HA 0.576 4.800 4.340 -0.193 0.000 0.267 702 R C 0.955 177.262 176.300 0.011 0.000 1.150 702 R CA 0.810 56.907 56.100 -0.006 0.000 0.997 702 R CB 0.895 31.197 30.300 0.002 0.000 1.250 702 R HN 2.838 nan 8.270 nan 0.000 0.433 703 G N 3.546 112.356 108.800 0.016 0.000 2.561 703 G HA2 -0.286 3.558 3.960 -0.193 0.000 0.289 703 G HA3 -0.286 3.558 3.960 -0.193 0.000 0.289 703 G C -1.136 173.767 174.900 0.004 0.000 1.169 703 G CA 0.118 45.229 45.100 0.017 0.000 0.980 703 G HN 0.498 nan 8.290 nan 0.000 0.550 704 K N 1.307 121.709 120.400 0.004 0.000 2.248 704 K HA 0.585 4.789 4.320 -0.193 0.000 0.281 704 K C -0.430 176.161 176.600 -0.014 0.000 1.054 704 K CA -0.249 56.033 56.287 -0.008 0.000 0.903 704 K CB 1.562 34.056 32.500 -0.009 0.000 1.077 704 K HN 0.396 nan 8.250 nan 0.000 0.474 705 S N 1.731 117.413 115.700 -0.030 0.000 2.457 705 S HA 0.479 4.833 4.470 -0.193 0.000 0.289 705 S C -0.162 174.411 174.600 -0.044 0.000 1.163 705 S CA -0.747 57.423 58.200 -0.049 0.000 1.078 705 S CB 0.957 64.114 63.200 -0.073 0.000 0.987 705 S HN 0.296 nan 8.310 nan 0.000 0.482 706 V N 3.301 123.189 119.914 -0.044 0.000 2.841 706 V HA 0.629 4.634 4.120 -0.193 0.000 0.310 706 V C -0.539 175.533 176.094 -0.037 0.000 1.090 706 V CA -0.778 61.501 62.300 -0.035 0.000 0.930 706 V CB 2.035 33.842 31.823 -0.027 0.000 1.014 706 V HN 0.588 nan 8.190 nan 0.000 0.425 707 V N 3.293 123.190 119.914 -0.029 0.000 2.769 707 V HA 0.817 4.821 4.120 -0.193 0.000 0.312 707 V C -0.871 175.214 176.094 -0.015 0.000 1.061 707 V CA -0.193 62.094 62.300 -0.021 0.000 0.931 707 V CB 1.864 33.678 31.823 -0.015 0.000 1.010 707 V HN 1.156 nan 8.190 nan 0.000 0.433 708 C N 5.747 125.036 119.300 -0.019 0.000 2.994 708 C HA 0.925 5.270 4.460 -0.193 0.000 0.305 708 C C -0.885 174.075 174.990 -0.051 0.000 1.251 708 C CA -0.010 58.993 59.018 -0.026 0.000 1.478 708 C CB 1.439 29.159 27.740 -0.034 0.000 1.922 708 C HN 1.128 nan 8.230 nan 0.000 0.472 709 E N 2.972 123.137 120.200 -0.058 0.000 2.445 709 E HA 0.822 5.056 4.350 -0.193 0.000 0.279 709 E C -1.359 175.174 176.600 -0.112 0.000 1.018 709 E CA -0.777 55.539 56.400 -0.140 0.000 0.816 709 E CB 1.818 31.485 29.700 -0.054 0.000 1.356 709 E HN 1.413 nan 8.360 nan 0.000 0.462 710 A N 0.386 123.092 122.820 -0.191 0.000 2.590 710 A HA 0.506 4.710 4.320 -0.193 0.000 0.294 710 A C -1.780 175.753 177.584 -0.084 0.000 1.046 710 A CA -0.635 51.351 52.037 -0.086 0.000 0.684 710 A CB 1.666 20.626 19.000 -0.066 0.000 1.279 710 A HN 0.373 nan 8.150 nan 0.000 0.415 711 V N 3.018 122.944 119.914 0.019 0.000 2.378 711 V HA 0.430 4.434 4.120 -0.193 0.000 0.288 711 V C -0.666 175.448 176.094 0.033 0.000 1.016 711 V CA -0.505 61.831 62.300 0.061 0.000 0.840 711 V CB 1.372 33.266 31.823 0.119 0.000 0.994 711 V HN 0.648 nan 8.190 nan 0.000 0.431 712 I N 6.763 127.347 120.570 0.023 0.000 2.297 712 I HA 0.383 4.437 4.170 -0.193 0.000 0.291 712 I C -2.292 173.841 176.117 0.026 0.000 1.033 712 I CA -2.993 58.318 61.300 0.018 0.000 1.253 712 I CB 0.966 38.971 38.000 0.009 0.000 1.396 712 I HN 0.330 nan 8.210 nan 0.000 0.476 713 P HA -0.005 nan 4.420 nan 0.000 0.264 713 P C 0.777 178.089 177.300 0.021 0.000 1.179 713 P CA 0.196 63.310 63.100 0.023 0.000 0.763 713 P CB 0.815 32.526 31.700 0.019 0.000 0.806 714 A N 4.116 126.948 122.820 0.021 0.000 1.940 714 A HA -0.255 3.950 4.320 -0.193 0.000 0.219 714 A C 2.108 179.702 177.584 0.017 0.000 1.176 714 A CA 1.939 53.987 52.037 0.019 0.000 0.631 714 A CB -1.054 17.957 19.000 0.018 0.000 0.814 714 A HN 0.587 nan 8.150 nan 0.000 0.446 715 K N -0.381 120.029 120.400 0.015 0.000 2.032 715 K HA -0.128 4.077 4.320 -0.193 0.000 0.209 715 K C 1.704 178.312 176.600 0.014 0.000 1.048 715 K CA 1.853 58.148 56.287 0.014 0.000 0.927 715 K CB -0.286 32.221 32.500 0.012 0.000 0.712 715 K HN 0.231 nan 8.250 nan 0.000 0.441 716 V N 0.598 120.521 119.914 0.015 0.000 2.626 716 V HA -0.174 3.831 4.120 -0.193 0.000 0.252 716 V C 2.177 178.281 176.094 0.017 0.000 1.067 716 V CA 1.233 63.543 62.300 0.015 0.000 1.081 716 V CB 0.093 31.925 31.823 0.015 0.000 0.686 716 V HN 0.177 nan 8.190 nan 0.000 0.468 717 V N -0.028 119.896 119.914 0.018 0.000 2.427 717 V HA -0.213 3.791 4.120 -0.193 0.000 0.248 717 V C 2.502 178.608 176.094 0.020 0.000 1.051 717 V CA 2.213 64.524 62.300 0.019 0.000 1.048 717 V CB -0.705 31.130 31.823 0.019 0.000 0.666 717 V HN 0.477 nan 8.190 nan 0.000 0.456 718 R N -0.040 120.471 120.500 0.018 0.000 2.062 718 R HA -0.115 4.110 4.340 -0.193 0.000 0.229 718 R C 2.284 178.596 176.300 0.019 0.000 1.128 718 R CA 1.684 57.796 56.100 0.019 0.000 0.960 718 R CB -0.026 30.284 30.300 0.016 0.000 0.855 718 R HN 0.607 nan 8.270 nan 0.000 0.432 719 E N -0.801 119.410 120.200 0.017 0.000 2.075 719 E HA -0.060 4.174 4.350 -0.193 0.000 0.190 719 E C 1.957 178.566 176.600 0.016 0.000 0.969 719 E CA 0.964 57.373 56.400 0.015 0.000 0.815 719 E CB 0.324 30.031 29.700 0.012 0.000 0.776 719 E HN 0.119 nan 8.360 nan 0.000 0.457 720 V N 1.423 121.347 119.914 0.017 0.000 2.379 720 V HA -0.130 3.874 4.120 -0.193 0.000 0.243 720 V C 2.118 178.227 176.094 0.025 0.000 1.035 720 V CA 1.220 63.531 62.300 0.018 0.000 1.035 720 V CB -0.219 31.614 31.823 0.017 0.000 0.673 720 V HN 0.211 nan 8.190 nan 0.000 0.457 721 L N -0.454 120.786 121.223 0.027 0.000 2.509 721 L HA 0.163 4.387 4.340 -0.193 0.000 0.222 721 L C 0.846 177.744 176.870 0.046 0.000 1.123 721 L CA 0.098 54.959 54.840 0.035 0.000 0.856 721 L CB -0.133 41.943 42.059 0.028 0.000 0.985 721 L HN 0.249 nan 8.230 nan 0.000 0.456 722 K N 0.209 120.634 120.400 0.042 0.000 3.192 722 K HA -0.168 4.036 4.320 -0.193 0.000 0.278 722 K C 0.163 176.794 176.600 0.052 0.000 1.164 722 K CA 1.017 57.336 56.287 0.053 0.000 0.816 722 K CB -2.396 30.152 32.500 0.080 0.000 1.256 722 K HN 0.462 nan 8.250 nan 0.000 0.497 723 T N -1.424 113.150 114.554 0.033 0.000 2.598 723 T HA 0.619 4.854 4.350 -0.193 0.000 0.289 723 T C -1.137 173.573 174.700 0.017 0.000 1.056 723 T CA 0.338 62.450 62.100 0.021 0.000 1.088 723 T CB 1.661 70.535 68.868 0.010 0.000 1.519 723 T HN 0.242 nan 8.240 nan 0.000 0.488 724 T N -1.055 113.506 114.554 0.012 0.000 2.924 724 T HA 0.470 4.705 4.350 -0.193 0.000 0.291 724 T C 1.071 175.780 174.700 0.014 0.000 1.045 724 T CA -0.345 61.763 62.100 0.013 0.000 1.015 724 T CB 1.084 69.959 68.868 0.011 0.000 1.103 724 T HN 0.445 nan 8.240 nan 0.000 0.496 725 T N 0.452 115.017 114.554 0.017 0.000 2.759 725 T HA -0.125 4.109 4.350 -0.193 0.000 0.269 725 T C 1.635 176.348 174.700 0.021 0.000 1.042 725 T CA 1.872 63.985 62.100 0.022 0.000 1.140 725 T CB -0.332 68.552 68.868 0.026 0.000 0.864 725 T HN 0.828 nan 8.240 nan 0.000 0.455 726 E N 0.547 120.757 120.200 0.017 0.000 2.072 726 E HA -0.074 4.160 4.350 -0.193 0.000 0.191 726 E C 2.366 178.972 176.600 0.011 0.000 0.985 726 E CA 0.940 57.348 56.400 0.014 0.000 0.801 726 E CB -0.161 29.546 29.700 0.011 0.000 0.750 726 E HN 0.478 nan 8.360 nan 0.000 0.452 727 A N 0.916 123.740 122.820 0.007 0.000 1.968 727 A HA -0.110 4.094 4.320 -0.193 0.000 0.217 727 A C 2.156 179.741 177.584 0.001 0.000 1.169 727 A CA 1.033 53.071 52.037 0.002 0.000 0.638 727 A CB -0.288 18.710 19.000 -0.003 0.000 0.812 727 A HN 0.265 nan 8.150 nan 0.000 0.446 728 M N -0.564 119.040 119.600 0.007 0.000 2.132 728 M HA -0.036 4.329 4.480 -0.193 0.000 0.263 728 M C 2.100 178.409 176.300 0.015 0.000 1.065 728 M CA 1.319 56.624 55.300 0.009 0.000 1.122 728 M CB -0.967 31.641 32.600 0.013 0.000 1.365 728 M HN 0.418 nan 8.290 nan 0.000 0.411 729 I N -0.274 120.308 120.570 0.020 0.000 2.315 729 I HA -0.267 3.787 4.170 -0.193 0.000 0.248 729 I C 2.479 178.609 176.117 0.021 0.000 1.117 729 I CA 1.148 62.464 61.300 0.026 0.000 1.404 729 I CB -0.345 37.673 38.000 0.030 0.000 1.071 729 I HN 0.382 nan 8.210 nan 0.000 0.419 730 E N 0.651 120.859 120.200 0.014 0.000 2.072 730 E HA -0.163 4.071 4.350 -0.193 0.000 0.191 730 E C 2.305 178.910 176.600 0.009 0.000 0.985 730 E CA 1.197 57.603 56.400 0.010 0.000 0.801 730 E CB 0.243 29.947 29.700 0.005 0.000 0.750 730 E HN 0.266 nan 8.360 nan 0.000 0.452 731 V N 1.247 121.165 119.914 0.005 0.000 2.379 731 V HA -0.216 3.788 4.120 -0.193 0.000 0.245 731 V C 2.167 178.269 176.094 0.014 0.000 1.044 731 V CA 1.946 64.248 62.300 0.003 0.000 1.036 731 V CB -0.742 31.077 31.823 -0.008 0.000 0.664 731 V HN 0.310 nan 8.190 nan 0.000 0.453 732 N N 0.301 119.013 118.700 0.021 0.000 2.084 732 N HA -0.126 4.498 4.740 -0.193 0.000 0.190 732 N C 1.693 177.228 175.510 0.041 0.000 1.030 732 N CA 1.575 54.645 53.050 0.033 0.000 0.849 732 N CB -0.213 38.295 38.487 0.035 0.000 1.012 732 N HN 0.439 nan 8.380 nan 0.000 0.423 733 I N 0.397 120.988 120.570 0.035 0.000 2.179 733 I HA -0.250 3.805 4.170 -0.193 0.000 0.242 733 I C 1.443 177.583 176.117 0.038 0.000 1.088 733 I CA 1.025 62.347 61.300 0.037 0.000 1.357 733 I CB -0.255 37.761 38.000 0.027 0.000 1.051 733 I HN 0.290 nan 8.210 nan 0.000 0.409 734 N N 0.141 118.857 118.700 0.027 0.000 2.422 734 N HA -0.085 4.539 4.740 -0.193 0.000 0.181 734 N C 1.578 177.101 175.510 0.022 0.000 1.080 734 N CA 0.578 53.641 53.050 0.022 0.000 0.893 734 N CB 0.323 38.817 38.487 0.013 0.000 0.973 734 N HN 0.446 nan 8.380 nan 0.000 0.456 735 K N 0.887 121.301 120.400 0.024 0.000 2.218 735 K HA 0.115 4.320 4.320 -0.193 0.000 0.214 735 K C 1.107 177.729 176.600 0.037 0.000 1.033 735 K CA 0.268 56.567 56.287 0.019 0.000 0.949 735 K CB 0.189 32.696 32.500 0.011 0.000 0.993 735 K HN -0.148 nan 8.250 nan 0.000 0.464 736 N N 0.946 119.681 118.700 0.057 0.000 2.396 736 N HA -0.040 4.584 4.740 -0.193 0.000 0.180 736 N C 1.686 177.310 175.510 0.190 0.000 1.028 736 N CA 0.873 53.980 53.050 0.095 0.000 0.893 736 N CB 0.141 38.686 38.487 0.098 0.000 0.967 736 N HN 0.244 nan 8.380 nan 0.000 0.440 737 L N -1.032 120.287 121.223 0.159 0.000 2.453 737 L HA 0.145 4.369 4.340 -0.193 0.000 0.190 737 L C 1.952 178.924 176.870 0.169 0.000 1.093 737 L CA 0.257 55.218 54.840 0.202 0.000 0.834 737 L CB -0.361 41.748 42.059 0.084 0.000 1.090 737 L HN -0.155 nan 8.230 nan 0.000 0.489 738 V N 0.377 120.345 119.914 0.090 0.000 2.453 738 V HA -0.080 3.924 4.120 -0.193 0.000 0.247 738 V C 2.533 178.656 176.094 0.048 0.000 1.048 738 V CA 1.895 64.233 62.300 0.063 0.000 1.049 738 V CB -1.095 30.750 31.823 0.037 0.000 0.672 738 V HN 0.545 nan 8.190 nan 0.000 0.457 739 G N -0.436 108.385 108.800 0.035 0.000 2.404 739 G HA2 -0.206 3.638 3.960 -0.193 0.000 0.215 739 G HA3 -0.206 3.638 3.960 -0.193 0.000 0.215 739 G C 1.842 176.730 174.900 -0.020 0.000 1.174 739 G CA 1.081 46.184 45.100 0.005 0.000 0.780 739 G HN 0.487 nan 8.290 nan 0.000 0.537 740 S N 1.006 116.689 115.700 -0.029 0.000 2.399 740 S HA -0.008 4.347 4.470 -0.193 0.000 0.231 740 S C 2.731 177.258 174.600 -0.121 0.000 1.022 740 S CA 1.143 59.254 58.200 -0.148 0.000 0.983 740 S CB -0.288 62.729 63.200 -0.306 0.000 0.803 740 S HN 0.584 nan 8.310 nan 0.000 0.480 741 A N 1.659 124.505 122.820 0.042 0.000 1.873 741 A HA -0.058 4.147 4.320 -0.193 0.000 0.215 741 A C 2.022 179.613 177.584 0.012 0.000 1.186 741 A CA 1.377 53.462 52.037 0.080 0.000 0.616 741 A CB -0.485 18.592 19.000 0.128 0.000 0.823 741 A HN 0.366 nan 8.150 nan 0.000 0.442 742 M N -0.292 119.309 119.600 0.002 0.000 2.374 742 M HA 0.024 4.389 4.480 -0.193 0.000 0.264 742 M C 2.152 178.435 176.300 -0.029 0.000 1.067 742 M CA 1.020 56.314 55.300 -0.010 0.000 1.103 742 M CB -1.462 31.134 32.600 -0.007 0.000 1.402 742 M HN 0.470 nan 8.290 nan 0.000 0.444 743 A N -0.734 122.055 122.820 -0.051 0.000 2.208 743 A HA 0.438 4.642 4.320 -0.193 0.000 0.209 743 A C 1.520 179.055 177.584 -0.082 0.000 1.161 743 A CA 0.759 52.755 52.037 -0.069 0.000 0.782 743 A CB -0.699 18.247 19.000 -0.089 0.000 0.816 743 A HN 0.611 nan 8.150 nan 0.000 0.477 744 G N -0.209 108.543 108.800 -0.080 0.000 2.248 744 G HA2 -0.168 3.676 3.960 -0.193 0.000 0.263 744 G HA3 -0.168 3.676 3.960 -0.193 0.000 0.263 744 G C 0.166 174.983 174.900 -0.138 0.000 1.082 744 G CA 0.504 45.554 45.100 -0.082 0.000 0.863 744 G HN 0.989 nan 8.290 nan 0.000 0.495 745 S N -0.399 115.167 115.700 -0.223 0.000 2.537 745 S HA 0.686 5.040 4.470 -0.193 0.000 0.275 745 S C 0.595 174.959 174.600 -0.393 0.000 1.272 745 S CA -0.778 57.204 58.200 -0.363 0.000 1.050 745 S CB 0.279 63.137 63.200 -0.570 0.000 0.961 745 S HN 0.374 nan 8.310 nan 0.000 0.496 746 I N 4.496 124.845 120.570 -0.368 0.000 2.354 746 I HA 0.366 4.420 4.170 -0.193 0.000 0.286 746 I C 1.333 177.061 176.117 -0.650 0.000 1.007 746 I CA 0.141 61.190 61.300 -0.417 0.000 1.167 746 I CB 0.143 37.993 38.000 -0.249 0.000 1.320 746 I HN 1.017 nan 8.210 nan 0.000 0.458 747 G N 4.854 112.993 108.800 -1.100 0.000 2.159 747 G HA2 -0.211 3.633 3.960 -0.193 0.000 0.256 747 G HA3 -0.211 3.633 3.960 -0.193 0.000 0.256 747 G C 0.767 175.233 174.900 -0.723 0.000 0.977 747 G CA 0.072 44.275 45.100 -1.496 0.000 0.652 747 G HN 0.945 nan 8.290 nan 0.000 0.531 748 G N -0.326 108.053 108.800 -0.701 0.000 4.486 748 G HA2 0.487 4.331 3.960 -0.193 0.000 0.306 748 G HA3 0.487 4.331 3.960 -0.193 0.000 0.306 748 G C 0.046 174.668 174.900 -0.464 0.000 1.331 748 G CA -0.509 44.317 45.100 -0.457 0.000 1.113 748 G HN 0.395 nan 8.290 nan 0.000 0.594 749 Y N 1.684 121.902 120.300 -0.136 0.000 2.903 749 Y HA 0.254 4.685 4.550 -0.198 0.000 0.387 749 Y C 0.683 176.584 175.900 0.002 0.000 1.189 749 Y CA -0.828 57.245 58.100 -0.046 0.000 1.856 749 Y CB -0.318 38.143 38.460 0.001 0.000 1.917 749 Y HN 0.566 nan 8.280 nan 0.000 0.448 750 N N -1.945 116.789 118.700 0.058 0.000 2.825 750 N HA 0.648 5.272 4.740 -0.193 0.000 0.253 750 N C 0.088 175.618 175.510 0.033 0.000 1.426 750 N CA -0.547 52.535 53.050 0.054 0.000 0.851 750 N CB 0.800 39.310 38.487 0.038 0.000 1.470 750 N HN -0.032 nan 8.380 nan 0.000 0.517 751 A N -0.117 122.742 122.820 0.065 0.000 1.850 751 A HA 0.050 4.254 4.320 -0.193 0.000 0.212 751 A C 0.839 178.519 177.584 0.159 0.000 1.208 751 A CA 1.838 53.937 52.037 0.103 0.000 0.609 751 A CB -1.006 18.088 19.000 0.155 0.000 0.860 751 A HN 1.035 nan 8.150 nan 0.000 0.448 752 H N -4.826 114.231 119.070 -0.021 0.000 3.407 752 H HA 0.641 5.082 4.556 -0.192 0.000 0.222 752 H C 0.684 175.994 175.328 -0.029 0.000 1.357 752 H CA 0.262 56.293 56.048 -0.028 0.000 1.145 752 H CB -0.315 29.433 29.762 -0.023 0.000 2.622 752 H HN 0.250 nan 8.280 nan 0.000 0.556 753 A N 1.224 123.914 122.820 -0.217 0.000 1.958 753 A HA -0.171 4.033 4.320 -0.193 0.000 0.221 753 A C 2.570 180.040 177.584 -0.190 0.000 1.178 753 A CA 2.196 54.101 52.037 -0.221 0.000 0.642 753 A CB -1.029 17.904 19.000 -0.111 0.000 0.816 753 A HN 0.807 nan 8.150 nan 0.000 0.453 754 A N -0.100 122.643 122.820 -0.128 0.000 1.972 754 A HA -0.206 3.998 4.320 -0.193 0.000 0.219 754 A C 1.929 179.457 177.584 -0.093 0.000 1.169 754 A CA 1.779 53.748 52.037 -0.113 0.000 0.635 754 A CB -0.629 18.325 19.000 -0.077 0.000 0.810 754 A HN 0.559 nan 8.150 nan 0.000 0.446 755 N N 0.022 118.694 118.700 -0.047 0.000 2.036 755 N HA -0.160 4.464 4.740 -0.193 0.000 0.195 755 N C 1.486 176.973 175.510 -0.038 0.000 1.037 755 N CA 1.778 54.837 53.050 0.014 0.000 0.855 755 N CB -0.437 38.175 38.487 0.208 0.000 1.033 755 N HN 0.445 nan 8.380 nan 0.000 0.423 756 I N 0.311 120.812 120.570 -0.116 0.000 2.193 756 I HA -0.151 3.904 4.170 -0.193 0.000 0.240 756 I C 2.272 178.339 176.117 -0.084 0.000 1.084 756 I CA 0.539 61.783 61.300 -0.093 0.000 1.365 756 I CB -0.619 37.295 38.000 -0.142 0.000 1.064 756 I HN -0.124 nan 8.210 nan 0.000 0.410 757 V N 0.262 120.085 119.914 -0.151 0.000 2.282 757 V HA -0.362 3.642 4.120 -0.193 0.000 0.249 757 V C 2.466 178.399 176.094 -0.269 0.000 1.057 757 V CA 2.583 64.728 62.300 -0.260 0.000 1.032 757 V CB -1.145 30.434 31.823 -0.406 0.000 0.645 757 V HN 0.480 nan 8.190 nan 0.000 0.447 758 T N -0.038 114.406 114.554 -0.183 0.000 2.777 758 T HA -0.112 4.122 4.350 -0.193 0.000 0.266 758 T C 2.014 176.726 174.700 0.020 0.000 1.040 758 T CA 1.519 63.566 62.100 -0.089 0.000 1.141 758 T CB -0.366 68.466 68.868 -0.059 0.000 0.868 758 T HN 0.587 nan 8.240 nan 0.000 0.444 759 A N 1.120 123.950 122.820 0.017 0.000 1.873 759 A HA 0.037 4.241 4.320 -0.193 0.000 0.215 759 A C 2.268 179.897 177.584 0.074 0.000 1.186 759 A CA 1.068 53.131 52.037 0.044 0.000 0.616 759 A CB -0.702 18.317 19.000 0.032 0.000 0.823 759 A HN 0.506 nan 8.150 nan 0.000 0.442 760 I N -1.900 118.725 120.570 0.092 0.000 2.226 760 I HA -0.251 3.803 4.170 -0.193 0.000 0.245 760 I C 2.377 178.607 176.117 0.188 0.000 1.100 760 I CA 1.237 62.610 61.300 0.122 0.000 1.374 760 I CB -0.419 37.655 38.000 0.125 0.000 1.057 760 I HN 0.330 nan 8.210 nan 0.000 0.413 761 Y N 0.861 121.154 120.300 -0.012 0.000 2.145 761 Y HA -0.207 4.227 4.550 -0.193 0.000 0.286 761 Y C 2.436 178.336 175.900 -0.001 0.000 1.145 761 Y CA 1.264 59.359 58.100 -0.008 0.000 1.148 761 Y CB -0.608 37.848 38.460 -0.007 0.000 0.981 761 Y HN 0.081 nan 8.280 nan 0.000 0.507 762 I N -0.837 119.830 120.570 0.162 0.000 2.252 762 I HA -0.308 3.746 4.170 -0.193 0.000 0.245 762 I C 2.506 178.656 176.117 0.055 0.000 1.102 762 I CA 1.232 62.586 61.300 0.090 0.000 1.385 762 I CB -0.570 37.474 38.000 0.073 0.000 1.064 762 I HN 0.136 nan 8.210 nan 0.000 0.414 763 A N -0.691 122.161 122.820 0.053 0.000 1.969 763 A HA -0.186 4.018 4.320 -0.193 0.000 0.218 763 A C 2.054 179.647 177.584 0.014 0.000 1.169 763 A CA 1.383 53.440 52.037 0.033 0.000 0.635 763 A CB -0.804 18.217 19.000 0.035 0.000 0.810 763 A HN 0.570 nan 8.150 nan 0.000 0.445 764 C N -0.994 118.308 119.300 0.002 0.000 2.780 764 C HA 0.506 4.850 4.460 -0.193 0.000 0.287 764 C C 1.747 176.701 174.990 -0.060 0.000 1.288 764 C CA -0.081 58.917 59.018 -0.033 0.000 1.713 764 C CB -1.065 26.644 27.740 -0.053 0.000 1.955 764 C HN 1.037 nan 8.230 nan 0.000 0.613 765 G N 1.332 110.108 108.800 -0.040 0.000 2.160 765 G HA2 -0.188 3.656 3.960 -0.193 0.000 0.251 765 G HA3 -0.188 3.656 3.960 -0.193 0.000 0.251 765 G C 0.010 174.861 174.900 -0.081 0.000 1.008 765 G CA 0.044 45.118 45.100 -0.042 0.000 0.724 765 G HN 0.511 nan 8.290 nan 0.000 0.514 766 Q N 0.176 119.892 119.800 -0.140 0.000 2.396 766 Q HA 0.325 4.549 4.340 -0.193 0.000 0.221 766 Q C 0.049 176.011 176.000 -0.063 0.000 1.025 766 Q CA -0.505 55.153 55.803 -0.241 0.000 0.946 766 Q CB 0.540 28.837 28.738 -0.736 0.000 1.224 766 Q HN 0.331 nan 8.270 nan 0.000 0.539 767 D N 0.256 120.640 120.400 -0.026 0.000 2.374 767 D HA 0.204 4.728 4.640 -0.193 0.000 0.240 767 D C 0.343 176.759 176.300 0.193 0.000 1.229 767 D CA -0.051 53.992 54.000 0.071 0.000 0.895 767 D CB 0.739 41.574 40.800 0.058 0.000 1.046 767 D HN 0.525 nan 8.370 nan 0.000 0.498 768 A N 3.748 126.672 122.820 0.174 0.000 2.070 768 A HA -0.055 4.150 4.320 -0.193 0.000 0.220 768 A C 2.071 179.721 177.584 0.110 0.000 1.159 768 A CA 1.448 53.597 52.037 0.188 0.000 0.656 768 A CB -0.169 18.902 19.000 0.118 0.000 0.800 768 A HN 0.606 nan 8.150 nan 0.000 0.453 769 A N -0.662 122.211 122.820 0.089 0.000 2.070 769 A HA -0.155 4.049 4.320 -0.193 0.000 0.220 769 A C 1.871 179.489 177.584 0.058 0.000 1.159 769 A CA 1.287 53.358 52.037 0.057 0.000 0.656 769 A CB -0.407 18.623 19.000 0.050 0.000 0.800 769 A HN 0.647 nan 8.150 nan 0.000 0.453 770 Q N 0.227 120.089 119.800 0.104 0.000 2.466 770 Q HA -0.085 4.139 4.340 -0.193 0.000 0.210 770 Q C 1.130 177.153 176.000 0.038 0.000 0.961 770 Q CA 0.480 56.348 55.803 0.108 0.000 0.953 770 Q CB -0.127 28.721 28.738 0.184 0.000 1.011 770 Q HN 0.888 nan 8.270 nan 0.000 0.516 771 N N -0.758 117.911 118.700 -0.051 0.000 2.459 771 N HA -0.111 4.514 4.740 -0.193 0.000 0.181 771 N C 1.399 176.851 175.510 -0.097 0.000 1.046 771 N CA 0.661 53.606 53.050 -0.175 0.000 0.904 771 N CB -0.528 37.834 38.487 -0.208 0.000 0.964 771 N HN -0.010 nan 8.380 nan 0.000 0.444 772 V N 0.666 120.553 119.914 -0.045 0.000 2.231 772 V HA -0.205 3.799 4.120 -0.193 0.000 0.250 772 V C 2.460 178.537 176.094 -0.028 0.000 1.058 772 V CA 2.357 64.637 62.300 -0.033 0.000 1.022 772 V CB -1.242 30.573 31.823 -0.013 0.000 0.640 772 V HN 0.608 nan 8.190 nan 0.000 0.445 773 G N -1.896 106.901 108.800 -0.006 0.000 2.545 773 G HA2 -0.096 3.748 3.960 -0.193 0.000 0.212 773 G HA3 -0.096 3.748 3.960 -0.193 0.000 0.212 773 G C 1.712 176.626 174.900 0.023 0.000 1.144 773 G CA 0.746 45.857 45.100 0.018 0.000 0.813 773 G HN 0.490 nan 8.290 nan 0.000 0.531 774 S N 1.126 116.821 115.700 -0.008 0.000 2.447 774 S HA -0.045 4.310 4.470 -0.193 0.000 0.233 774 S C 2.443 177.002 174.600 -0.069 0.000 1.006 774 S CA 1.041 59.226 58.200 -0.026 0.000 0.957 774 S CB -0.023 63.133 63.200 -0.074 0.000 0.773 774 S HN 0.308 nan 8.310 nan 0.000 0.507 775 S N 1.800 117.448 115.700 -0.087 0.000 2.527 775 S HA 0.110 4.464 4.470 -0.193 0.000 0.222 775 S C 0.463 175.058 174.600 -0.008 0.000 0.985 775 S CA -0.141 58.010 58.200 -0.081 0.000 0.921 775 S CB -0.226 62.913 63.200 -0.103 0.000 0.772 775 S HN 0.441 nan 8.310 nan 0.000 0.529 776 N N 1.803 120.535 118.700 0.052 0.000 2.294 776 N HA 0.050 4.675 4.740 -0.193 0.000 0.263 776 N C -0.572 175.101 175.510 0.272 0.000 1.281 776 N CA 0.430 53.585 53.050 0.175 0.000 0.846 776 N CB 0.206 38.897 38.487 0.340 0.000 1.061 776 N HN 0.276 nan 8.380 nan 0.000 0.478 777 C N 3.867 123.357 119.300 0.315 0.000 3.113 777 C HA 0.535 4.880 4.460 -0.193 0.000 0.376 777 C C -0.819 174.389 174.990 0.363 0.000 1.077 777 C CA -0.999 58.194 59.018 0.292 0.000 1.253 777 C CB 0.401 28.208 27.740 0.112 0.000 1.637 777 C HN 0.754 nan 8.230 nan 0.000 0.535 778 I N 5.090 125.892 120.570 0.386 0.000 2.362 778 I HA 0.506 4.560 4.170 -0.193 0.000 0.289 778 I C -0.058 176.155 176.117 0.160 0.000 0.994 778 I CA 0.387 61.880 61.300 0.321 0.000 1.158 778 I CB 1.656 39.870 38.000 0.357 0.000 1.315 778 I HN 0.757 nan 8.210 nan 0.000 0.451 779 T N 8.311 122.943 114.554 0.130 0.000 2.749 779 T HA 0.517 4.751 4.350 -0.193 0.000 0.287 779 T C -0.265 174.474 174.700 0.065 0.000 0.970 779 T CA -0.312 61.830 62.100 0.070 0.000 0.980 779 T CB 0.567 69.469 68.868 0.057 0.000 0.924 779 T HN 0.351 nan 8.240 nan 0.000 0.456 780 L N 3.757 125.008 121.223 0.046 0.000 2.342 780 L HA 0.687 4.912 4.340 -0.193 0.000 0.271 780 L C -0.262 176.640 176.870 0.054 0.000 1.008 780 L CA -0.842 54.036 54.840 0.063 0.000 0.818 780 L CB 1.914 44.030 42.059 0.094 0.000 1.296 780 L HN 0.431 nan 8.230 nan 0.000 0.427 781 M N 2.479 122.125 119.600 0.076 0.000 2.213 781 M HA 0.414 4.778 4.480 -0.193 0.000 0.286 781 M C -1.250 175.118 176.300 0.113 0.000 1.008 781 M CA -0.335 55.011 55.300 0.078 0.000 0.937 781 M CB 2.819 35.444 32.600 0.041 0.000 1.600 781 M HN 0.563 nan 8.290 nan 0.000 0.450 782 E N 1.044 121.348 120.200 0.172 0.000 2.392 782 E HA 0.775 5.010 4.350 -0.193 0.000 0.269 782 E C -0.960 175.708 176.600 0.113 0.000 0.924 782 E CA -0.894 55.587 56.400 0.135 0.000 0.784 782 E CB 2.321 32.103 29.700 0.136 0.000 1.292 782 E HN 0.719 nan 8.360 nan 0.000 0.447 783 A N 0.986 123.845 122.820 0.064 0.000 2.371 783 A HA 0.593 4.798 4.320 -0.193 0.000 0.257 783 A C -0.223 177.387 177.584 0.043 0.000 1.089 783 A CA 0.038 52.105 52.037 0.049 0.000 0.794 783 A CB 0.971 19.988 19.000 0.027 0.000 1.029 783 A HN 0.306 nan 8.150 nan 0.000 0.488 784 S N -0.547 115.180 115.700 0.045 0.000 2.588 784 S HA 0.739 5.093 4.470 -0.193 0.000 0.269 784 S C -0.204 174.413 174.600 0.029 0.000 1.157 784 S CA 0.769 58.991 58.200 0.037 0.000 0.824 784 S CB 1.084 64.336 63.200 0.088 0.000 1.126 784 S HN 2.818 nan 8.310 nan 0.000 0.464 785 G N 2.985 111.796 108.800 0.018 0.000 2.757 785 G HA2 -0.103 3.741 3.960 -0.193 0.000 0.638 785 G HA3 -0.103 3.741 3.960 -0.193 0.000 0.638 785 G C -2.347 172.558 174.900 0.008 0.000 1.344 785 G CA -0.175 44.934 45.100 0.016 0.000 0.855 785 G HN 0.614 nan 8.290 nan 0.000 0.537 786 P HA -0.038 nan 4.420 nan 0.000 0.215 786 P C 2.055 179.357 177.300 0.004 0.000 1.157 786 P CA 2.992 66.095 63.100 0.004 0.000 0.868 786 P CB -0.136 31.567 31.700 0.005 0.000 0.788 787 T N -5.351 109.208 114.554 0.007 0.000 3.107 787 T HA 0.096 4.330 4.350 -0.193 0.000 0.249 787 T C 0.873 175.578 174.700 0.008 0.000 1.096 787 T CA -0.078 62.026 62.100 0.007 0.000 1.012 787 T CB -1.152 67.721 68.868 0.008 0.000 0.977 787 T HN 0.139 nan 8.240 nan 0.000 0.527 788 N N 0.714 119.420 118.700 0.010 0.000 2.776 788 N HA -0.181 4.443 4.740 -0.193 0.000 0.250 788 N C 0.084 175.604 175.510 0.017 0.000 1.112 788 N CA 0.999 54.056 53.050 0.012 0.000 0.733 788 N CB -0.807 37.685 38.487 0.007 0.000 1.097 788 N HN 0.719 nan 8.380 nan 0.000 0.558 789 E N -0.475 119.736 120.200 0.019 0.000 2.511 789 E HA 0.068 4.302 4.350 -0.193 0.000 0.209 789 E C -0.696 175.920 176.600 0.026 0.000 0.986 789 E CA -0.222 56.191 56.400 0.020 0.000 0.974 789 E CB 0.375 30.084 29.700 0.016 0.000 1.030 789 E HN 0.308 nan 8.360 nan 0.000 0.490 790 D N 1.070 121.490 120.400 0.032 0.000 2.264 790 D HA 0.130 4.654 4.640 -0.193 0.000 0.249 790 D C -0.283 176.052 176.300 0.059 0.000 1.070 790 D CA -0.156 53.869 54.000 0.042 0.000 0.912 790 D CB 1.636 42.463 40.800 0.044 0.000 1.193 790 D HN 0.026 nan 8.370 nan 0.000 0.427 791 L N 3.101 124.359 121.223 0.058 0.000 2.255 791 L HA 0.182 4.407 4.340 -0.193 0.000 0.289 791 L C -0.951 175.975 176.870 0.094 0.000 1.046 791 L CA -0.685 54.195 54.840 0.066 0.000 0.816 791 L CB 0.318 42.397 42.059 0.034 0.000 1.197 791 L HN 0.399 nan 8.230 nan 0.000 0.427 792 Y N 6.248 126.553 120.300 0.009 0.000 2.359 792 Y HA 0.399 4.957 4.550 0.012 0.000 0.334 792 Y C -0.498 175.408 175.900 0.011 0.000 1.058 792 Y CA -0.128 57.977 58.100 0.009 0.000 1.244 792 Y CB 0.980 39.443 38.460 0.006 0.000 1.187 792 Y HN 0.546 nan 8.280 nan 0.000 0.510 793 I N 6.208 126.410 120.570 -0.613 0.000 2.608 793 I HA 0.581 4.635 4.170 -0.193 0.000 0.295 793 I C -1.306 174.397 176.117 -0.689 0.000 1.049 793 I CA -0.361 60.656 61.300 -0.471 0.000 1.063 793 I CB 1.503 39.378 38.000 -0.208 0.000 1.248 793 I HN 0.768 nan 8.210 nan 0.000 0.424 794 S N 5.717 121.180 115.700 -0.395 0.000 2.549 794 S HA 0.677 5.031 4.470 -0.193 0.000 0.280 794 S C -1.214 173.338 174.600 -0.080 0.000 1.109 794 S CA -0.702 57.364 58.200 -0.224 0.000 0.905 794 S CB 1.526 64.662 63.200 -0.107 0.000 1.081 794 S HN 0.674 nan 8.310 nan 0.000 0.477 795 C N 1.955 121.224 119.300 -0.051 0.000 2.455 795 C HA 0.854 5.198 4.460 -0.193 0.000 0.320 795 C C -0.077 174.911 174.990 -0.002 0.000 1.226 795 C CA -0.368 58.644 59.018 -0.010 0.000 1.569 795 C CB 1.245 28.974 27.740 -0.017 0.000 2.200 795 C HN 0.961 nan 8.230 nan 0.000 0.491 796 T N 4.486 119.052 114.554 0.019 0.000 2.815 796 T HA 0.516 4.750 4.350 -0.193 0.000 0.289 796 T C -0.472 174.230 174.700 0.004 0.000 1.000 796 T CA -0.201 61.892 62.100 -0.012 0.000 0.958 796 T CB 0.699 69.540 68.868 -0.044 0.000 0.944 796 T HN 0.562 nan 8.240 nan 0.000 0.442 797 M N 4.795 124.386 119.600 -0.015 0.000 1.999 797 M HA 0.287 4.651 4.480 -0.193 0.000 0.299 797 M C -2.149 174.134 176.300 -0.029 0.000 0.900 797 M CA -2.077 53.233 55.300 0.018 0.000 0.904 797 M CB 2.320 34.934 32.600 0.023 0.000 1.477 797 M HN 0.211 nan 8.290 nan 0.000 0.403 798 P HA 0.007 nan 4.420 nan 0.000 0.241 798 P C 0.220 177.493 177.300 -0.045 0.000 1.191 798 P CA 0.621 63.647 63.100 -0.124 0.000 0.771 798 P CB 0.257 31.780 31.700 -0.294 0.000 0.929 799 S N -1.410 114.300 115.700 0.017 0.000 2.569 799 S HA 0.325 4.679 4.470 -0.193 0.000 0.215 799 S C -0.178 174.453 174.600 0.052 0.000 1.096 799 S CA -0.617 57.604 58.200 0.034 0.000 1.183 799 S CB -1.201 62.034 63.200 0.059 0.000 1.324 799 S HN -0.108 nan 8.310 nan 0.000 0.421 800 I N 2.376 122.975 120.570 0.049 0.000 2.421 800 I HA 0.175 4.229 4.170 -0.193 0.000 0.291 800 I C 0.124 176.301 176.117 0.101 0.000 1.089 800 I CA 0.199 61.551 61.300 0.087 0.000 1.354 800 I CB 0.474 38.518 38.000 0.073 0.000 1.413 800 I HN 0.415 nan 8.210 nan 0.000 0.513 801 E N 7.527 127.822 120.200 0.158 0.000 2.081 801 E HA 0.655 4.889 4.350 -0.193 0.000 0.276 801 E C -0.710 175.941 176.600 0.086 0.000 0.950 801 E CA -0.238 56.233 56.400 0.117 0.000 0.776 801 E CB 1.882 31.655 29.700 0.121 0.000 1.094 801 E HN 0.463 nan 8.360 nan 0.000 0.402 802 I N 1.474 122.035 120.570 -0.014 0.000 3.066 802 I HA 0.692 4.746 4.170 -0.193 0.000 0.307 802 I C -1.082 174.966 176.117 -0.114 0.000 1.366 802 I CA -0.480 60.743 61.300 -0.128 0.000 0.972 802 I CB 2.276 40.216 38.000 -0.100 0.000 1.307 802 I HN 0.589 nan 8.210 nan 0.000 0.470 803 G N 0.600 109.308 108.800 -0.152 0.000 2.616 803 G HA2 0.431 4.276 3.960 -0.193 0.000 0.294 803 G HA3 0.431 4.276 3.960 -0.193 0.000 0.294 803 G C -0.464 174.366 174.900 -0.116 0.000 1.489 803 G CA 0.246 45.277 45.100 -0.115 0.000 0.836 803 G HN 0.629 nan 8.290 nan 0.000 0.527 804 T N -2.560 111.939 114.554 -0.092 0.000 3.040 804 T HA 0.464 4.698 4.350 -0.193 0.000 0.266 804 T C 0.542 175.207 174.700 -0.058 0.000 1.005 804 T CA 0.629 62.684 62.100 -0.076 0.000 0.906 804 T CB -0.115 68.714 68.868 -0.066 0.000 1.082 804 T HN 1.680 nan 8.240 nan 0.000 0.531 805 V N -2.329 117.551 119.914 -0.056 0.000 2.925 805 V HA 0.948 4.952 4.120 -0.193 0.000 0.311 805 V C 0.191 176.268 176.094 -0.027 0.000 1.104 805 V CA -0.245 62.035 62.300 -0.034 0.000 0.954 805 V CB 0.904 32.715 31.823 -0.021 0.000 1.022 805 V HN 0.947 nan 8.190 nan 0.000 0.427 806 G N 1.087 109.878 108.800 -0.015 0.000 2.746 806 G HA2 0.449 4.293 3.960 -0.193 0.000 0.685 806 G HA3 0.449 4.293 3.960 -0.193 0.000 0.685 806 G C 0.788 175.679 174.900 -0.016 0.000 1.350 806 G CA 0.197 45.292 45.100 -0.008 0.000 0.837 806 G HN 3.063 nan 8.290 nan 0.000 0.564 807 G N -0.314 108.482 108.800 -0.007 0.000 2.596 807 G HA2 0.160 4.004 3.960 -0.193 0.000 0.295 807 G HA3 0.160 4.004 3.960 -0.193 0.000 0.295 807 G C 1.916 176.812 174.900 -0.006 0.000 1.240 807 G CA 1.984 47.081 45.100 -0.005 0.000 0.985 807 G HN 2.521 nan 8.290 nan 0.000 0.555 808 G N -0.591 108.203 108.800 -0.010 0.000 2.598 808 G HA2 0.214 4.058 3.960 -0.193 0.000 0.215 808 G HA3 0.214 4.058 3.960 -0.193 0.000 0.215 808 G C 1.807 176.697 174.900 -0.017 0.000 1.131 808 G CA 2.143 47.240 45.100 -0.005 0.000 0.785 808 G HN 1.897 nan 8.290 nan 0.000 0.539 809 T N -1.736 112.799 114.554 -0.031 0.000 3.113 809 T HA -0.003 4.232 4.350 -0.193 0.000 0.263 809 T C 1.779 176.462 174.700 -0.028 0.000 1.143 809 T CA 0.696 62.774 62.100 -0.036 0.000 1.090 809 T CB -0.178 68.661 68.868 -0.049 0.000 0.922 809 T HN 0.098 nan 8.240 nan 0.000 0.521 810 N N 0.910 119.597 118.700 -0.022 0.000 2.467 810 N HA 0.224 4.848 4.740 -0.193 0.000 0.184 810 N C 0.186 175.676 175.510 -0.034 0.000 1.106 810 N CA 0.198 53.234 53.050 -0.023 0.000 0.892 810 N CB -0.087 38.390 38.487 -0.015 0.000 0.969 810 N HN 0.515 nan 8.380 nan 0.000 0.454 811 L N 0.569 121.772 121.223 -0.033 0.000 2.357 811 L HA 0.283 4.508 4.340 -0.193 0.000 0.273 811 L C 1.673 178.507 176.870 -0.059 0.000 1.080 811 L CA -0.519 54.290 54.840 -0.052 0.000 0.803 811 L CB 1.483 43.530 42.059 -0.020 0.000 1.174 811 L HN -0.129 nan 8.230 nan 0.000 0.443 812 L N 2.116 123.283 121.223 -0.093 0.000 2.017 812 L HA -0.104 4.120 4.340 -0.193 0.000 0.208 812 L C -0.438 176.397 176.870 -0.059 0.000 1.073 812 L CA 1.417 56.209 54.840 -0.081 0.000 0.745 812 L CB -1.318 40.676 42.059 -0.109 0.000 0.894 812 L HN 0.592 nan 8.230 nan 0.000 0.432 813 P HA -0.176 nan 4.420 nan 0.000 0.215 813 P C 1.424 178.714 177.300 -0.017 0.000 1.153 813 P CA 1.134 64.216 63.100 -0.030 0.000 0.853 813 P CB 0.073 31.765 31.700 -0.013 0.000 0.788 814 Q N -0.474 119.318 119.800 -0.014 0.000 2.124 814 Q HA -0.170 4.054 4.340 -0.193 0.000 0.202 814 Q C 2.306 178.295 176.000 -0.019 0.000 0.977 814 Q CA 1.539 57.335 55.803 -0.012 0.000 0.850 814 Q CB -0.797 27.933 28.738 -0.012 0.000 0.901 814 Q HN 0.393 nan 8.270 nan 0.000 0.429 815 Q N -0.727 119.059 119.800 -0.024 0.000 2.226 815 Q HA -0.090 4.135 4.340 -0.193 0.000 0.204 815 Q C 1.987 177.978 176.000 -0.016 0.000 0.975 815 Q CA 1.031 56.821 55.803 -0.023 0.000 0.866 815 Q CB -0.160 28.562 28.738 -0.027 0.000 0.915 815 Q HN 0.437 nan 8.270 nan 0.000 0.440 816 A N 0.215 123.026 122.820 -0.015 0.000 1.902 816 A HA -0.203 4.001 4.320 -0.193 0.000 0.217 816 A C 2.259 179.843 177.584 0.001 0.000 1.181 816 A CA 1.321 53.353 52.037 -0.009 0.000 0.623 816 A CB -0.866 18.127 19.000 -0.011 0.000 0.818 816 A HN 0.488 nan 8.150 nan 0.000 0.443 817 C N -0.965 118.336 119.300 0.001 0.000 2.435 817 C HA 0.044 4.388 4.460 -0.193 0.000 0.279 817 C C 2.574 177.570 174.990 0.009 0.000 1.321 817 C CA 0.829 59.852 59.018 0.008 0.000 1.752 817 C CB -1.429 26.315 27.740 0.008 0.000 1.959 817 C HN 0.614 nan 8.230 nan 0.000 0.500 818 L N 0.051 121.273 121.223 -0.002 0.000 2.217 818 L HA -0.146 4.078 4.340 -0.193 0.000 0.211 818 L C 2.727 179.604 176.870 0.012 0.000 1.107 818 L CA 1.222 56.059 54.840 -0.005 0.000 0.783 818 L CB -0.588 41.459 42.059 -0.021 0.000 0.919 818 L HN 0.439 nan 8.230 nan 0.000 0.442 819 Q N -0.621 119.186 119.800 0.011 0.000 2.123 819 Q HA -0.148 4.076 4.340 -0.193 0.000 0.199 819 Q C 2.367 178.385 176.000 0.031 0.000 0.966 819 Q CA 1.185 56.998 55.803 0.017 0.000 0.845 819 Q CB -0.020 28.722 28.738 0.006 0.000 0.907 819 Q HN 0.496 nan 8.270 nan 0.000 0.439 820 M N 0.182 119.803 119.600 0.034 0.000 2.108 820 M HA -0.242 4.122 4.480 -0.193 0.000 0.257 820 M C 1.779 178.133 176.300 0.090 0.000 1.071 820 M CA 1.560 56.889 55.300 0.049 0.000 1.093 820 M CB -0.183 32.445 32.600 0.048 0.000 1.345 820 M HN 0.224 nan 8.290 nan 0.000 0.403 821 L N -1.221 120.068 121.223 0.110 0.000 2.558 821 L HA 0.148 4.372 4.340 -0.193 0.000 0.225 821 L C 1.302 178.301 176.870 0.215 0.000 1.128 821 L CA 0.256 55.221 54.840 0.209 0.000 0.868 821 L CB -0.337 41.787 42.059 0.109 0.000 1.006 821 L HN 0.622 nan 8.230 nan 0.000 0.454 822 G N 0.660 109.528 108.800 0.113 0.000 2.147 822 G HA2 -0.263 3.582 3.960 -0.193 0.000 0.244 822 G HA3 -0.263 3.582 3.960 -0.193 0.000 0.244 822 G C 0.626 175.568 174.900 0.070 0.000 1.005 822 G CA 0.415 45.566 45.100 0.087 0.000 0.713 822 G HN 0.349 nan 8.290 nan 0.000 0.515 823 V N -3.115 116.827 119.914 0.047 0.000 3.380 823 V HA 0.471 4.475 4.120 -0.193 0.000 0.307 823 V C 0.823 176.913 176.094 -0.007 0.000 1.434 823 V CA 0.518 62.827 62.300 0.015 0.000 1.075 823 V CB 0.815 32.633 31.823 -0.008 0.000 0.954 823 V HN 0.419 nan 8.190 nan 0.000 0.444 824 Q N 2.090 121.889 119.800 -0.002 0.000 2.300 824 Q HA 0.430 4.654 4.340 -0.193 0.000 0.280 824 Q C 0.767 176.759 176.000 -0.014 0.000 1.033 824 Q CA 1.848 57.643 55.803 -0.012 0.000 0.903 824 Q CB 0.782 29.516 28.738 -0.008 0.000 1.195 824 Q HN 1.113 nan 8.270 nan 0.000 0.386 825 G N 2.636 111.423 108.800 -0.021 0.000 2.698 825 G HA2 -0.185 3.659 3.960 -0.193 0.000 0.233 825 G HA3 -0.185 3.659 3.960 -0.193 0.000 0.233 825 G C -0.641 174.245 174.900 -0.023 0.000 1.352 825 G CA -0.274 44.816 45.100 -0.018 0.000 0.879 825 G HN 1.047 nan 8.290 nan 0.000 0.567 826 A N -1.181 121.632 122.820 -0.013 0.000 2.388 826 A HA 0.514 4.718 4.320 -0.193 0.000 0.257 826 A C 0.853 178.432 177.584 -0.008 0.000 1.095 826 A CA 0.746 52.772 52.037 -0.017 0.000 0.791 826 A CB 0.671 19.681 19.000 0.017 0.000 1.029 826 A HN 2.283 nan 8.150 nan 0.000 0.489 827 C N 3.648 122.936 119.300 -0.020 0.000 2.289 827 C HA 0.416 4.761 4.460 -0.193 0.000 0.340 827 C C 1.347 176.344 174.990 0.013 0.000 1.152 827 C CA -0.679 58.336 59.018 -0.005 0.000 1.650 827 C CB -1.683 26.049 27.740 -0.014 0.000 2.203 827 C HN 0.981 nan 8.230 nan 0.000 0.511 828 K N 2.004 122.420 120.400 0.026 0.000 2.103 828 K HA -0.037 4.167 4.320 -0.193 0.000 0.204 828 K C 1.546 178.173 176.600 0.044 0.000 1.052 828 K CA 1.524 57.837 56.287 0.044 0.000 0.945 828 K CB 0.026 32.549 32.500 0.038 0.000 0.722 828 K HN 0.651 nan 8.250 nan 0.000 0.443 829 D N 0.130 120.549 120.400 0.031 0.000 2.219 829 D HA -0.084 4.440 4.640 -0.193 0.000 0.205 829 D C 0.051 176.370 176.300 0.032 0.000 0.970 829 D CA 1.014 55.031 54.000 0.029 0.000 0.851 829 D CB 0.044 40.857 40.800 0.022 0.000 0.943 829 D HN 0.040 nan 8.370 nan 0.000 0.488 830 N N -0.096 118.621 118.700 0.028 0.000 2.751 830 N HA 0.158 4.782 4.740 -0.193 0.000 0.238 830 N C -2.923 172.590 175.510 0.006 0.000 1.351 830 N CA -1.468 51.596 53.050 0.024 0.000 0.751 830 N CB 1.141 39.637 38.487 0.015 0.000 1.342 830 N HN -0.281 nan 8.380 nan 0.000 0.540 831 P HA 0.135 nan 4.420 nan 0.000 0.260 831 P C 0.864 178.087 177.300 -0.129 0.000 1.172 831 P CA 1.165 64.229 63.100 -0.059 0.000 0.760 831 P CB 0.383 32.115 31.700 0.054 0.000 0.773 832 G N 2.962 111.653 108.800 -0.183 0.000 2.195 832 G HA2 -0.258 3.586 3.960 -0.193 0.000 0.224 832 G HA3 -0.258 3.586 3.960 -0.193 0.000 0.224 832 G C 1.085 175.932 174.900 -0.088 0.000 0.990 832 G CA 0.319 45.326 45.100 -0.155 0.000 0.639 832 G HN 0.503 nan 8.290 nan 0.000 0.514 833 E N 0.879 121.042 120.200 -0.061 0.000 2.216 833 E HA 0.057 4.292 4.350 -0.193 0.000 0.192 833 E C 2.273 178.853 176.600 -0.032 0.000 0.988 833 E CA 1.453 57.833 56.400 -0.034 0.000 0.834 833 E CB -0.211 29.481 29.700 -0.014 0.000 0.772 833 E HN 0.454 nan 8.360 nan 0.000 0.479 834 N N 0.128 118.803 118.700 -0.041 0.000 2.106 834 N HA -0.094 4.530 4.740 -0.193 0.000 0.188 834 N C 1.526 177.003 175.510 -0.054 0.000 1.029 834 N CA 1.542 54.569 53.050 -0.037 0.000 0.848 834 N CB -0.534 37.931 38.487 -0.037 0.000 1.007 834 N HN 0.252 nan 8.380 nan 0.000 0.423 835 A N 1.125 123.902 122.820 -0.071 0.000 1.933 835 A HA -0.082 4.122 4.320 -0.193 0.000 0.218 835 A C 2.239 179.784 177.584 -0.066 0.000 1.175 835 A CA 1.086 53.077 52.037 -0.077 0.000 0.628 835 A CB -0.356 18.591 19.000 -0.088 0.000 0.814 835 A HN 0.221 nan 8.150 nan 0.000 0.444 836 R N -1.149 119.318 120.500 -0.056 0.000 2.081 836 R HA -0.171 4.053 4.340 -0.193 0.000 0.235 836 R C 2.482 178.751 176.300 -0.051 0.000 1.131 836 R CA 1.665 57.738 56.100 -0.045 0.000 0.960 836 R CB -0.241 30.038 30.300 -0.034 0.000 0.856 836 R HN 0.620 nan 8.270 nan 0.000 0.436 837 Q N 0.799 120.568 119.800 -0.052 0.000 2.119 837 Q HA -0.133 4.091 4.340 -0.193 0.000 0.201 837 Q C 1.826 177.743 176.000 -0.137 0.000 0.972 837 Q CA 1.271 57.032 55.803 -0.071 0.000 0.847 837 Q CB -0.176 28.546 28.738 -0.026 0.000 0.903 837 Q HN 0.224 nan 8.270 nan 0.000 0.433 838 L N -0.037 121.119 121.223 -0.112 0.000 2.056 838 L HA 0.066 4.290 4.340 -0.193 0.000 0.207 838 L C 2.054 178.863 176.870 -0.101 0.000 1.078 838 L CA 2.039 56.803 54.840 -0.126 0.000 0.749 838 L CB -1.119 40.879 42.059 -0.102 0.000 0.901 838 L HN 0.243 nan 8.230 nan 0.000 0.433 839 A N -0.329 122.449 122.820 -0.069 0.000 1.883 839 A HA -0.230 3.974 4.320 -0.193 0.000 0.217 839 A C 2.413 179.963 177.584 -0.057 0.000 1.186 839 A CA 1.815 53.831 52.037 -0.036 0.000 0.624 839 A CB -0.562 18.424 19.000 -0.024 0.000 0.822 839 A HN 0.480 nan 8.150 nan 0.000 0.444 840 R N -0.717 119.734 120.500 -0.082 0.000 2.091 840 R HA -0.119 4.105 4.340 -0.193 0.000 0.238 840 R C 2.012 178.224 176.300 -0.147 0.000 1.136 840 R CA 1.720 57.764 56.100 -0.095 0.000 0.959 840 R CB -0.569 29.679 30.300 -0.086 0.000 0.856 840 R HN 0.589 nan 8.270 nan 0.000 0.437 841 I N 0.181 120.607 120.570 -0.239 0.000 2.286 841 I HA -0.248 3.806 4.170 -0.193 0.000 0.248 841 I C 2.248 178.272 176.117 -0.155 0.000 1.115 841 I CA 1.013 62.124 61.300 -0.314 0.000 1.392 841 I CB -0.126 37.593 38.000 -0.468 0.000 1.065 841 I HN -0.023 nan 8.210 nan 0.000 0.418 842 V N -0.276 119.585 119.914 -0.089 0.000 2.358 842 V HA -0.328 3.676 4.120 -0.193 0.000 0.246 842 V C 2.511 178.580 176.094 -0.042 0.000 1.047 842 V CA 1.837 64.120 62.300 -0.029 0.000 1.035 842 V CB -0.386 31.466 31.823 0.049 0.000 0.658 842 V HN 0.633 nan 8.190 nan 0.000 0.452 843 C N 0.724 119.997 119.300 -0.045 0.000 2.446 843 C HA -0.021 4.323 4.460 -0.193 0.000 0.277 843 C C 2.936 177.898 174.990 -0.047 0.000 1.275 843 C CA 0.890 59.883 59.018 -0.041 0.000 1.727 843 C CB -1.458 26.261 27.740 -0.035 0.000 2.010 843 C HN 0.637 nan 8.230 nan 0.000 0.486 844 G N -0.519 108.248 108.800 -0.054 0.000 2.402 844 G HA2 -0.147 3.697 3.960 -0.193 0.000 0.216 844 G HA3 -0.147 3.697 3.960 -0.193 0.000 0.216 844 G C 1.767 176.647 174.900 -0.034 0.000 1.162 844 G CA 1.576 46.651 45.100 -0.041 0.000 0.777 844 G HN 0.534 nan 8.290 nan 0.000 0.539 845 T N 0.762 115.291 114.554 -0.042 0.000 2.867 845 T HA -0.047 4.187 4.350 -0.193 0.000 0.268 845 T C 2.502 177.173 174.700 -0.048 0.000 1.057 845 T CA 0.922 63.004 62.100 -0.031 0.000 1.136 845 T CB -0.086 68.765 68.868 -0.028 0.000 0.874 845 T HN 0.055 nan 8.240 nan 0.000 0.466 846 V N 1.622 121.496 119.914 -0.067 0.000 2.343 846 V HA -0.147 3.857 4.120 -0.193 0.000 0.247 846 V C 2.433 178.477 176.094 -0.082 0.000 1.051 846 V CA 1.615 63.854 62.300 -0.102 0.000 1.036 846 V CB -0.526 31.241 31.823 -0.093 0.000 0.654 846 V HN 0.482 nan 8.190 nan 0.000 0.451 847 M N -0.299 119.269 119.600 -0.054 0.000 2.213 847 M HA -0.156 4.208 4.480 -0.193 0.000 0.263 847 M C 2.113 178.398 176.300 -0.026 0.000 1.062 847 M CA 2.002 57.276 55.300 -0.044 0.000 1.105 847 M CB -0.236 32.334 32.600 -0.050 0.000 1.385 847 M HN 0.376 nan 8.290 nan 0.000 0.417 848 A N -0.013 122.797 122.820 -0.017 0.000 1.902 848 A HA -0.047 4.157 4.320 -0.193 0.000 0.217 848 A C 2.244 179.846 177.584 0.030 0.000 1.181 848 A CA 1.776 53.817 52.037 0.007 0.000 0.623 848 A CB -1.571 17.437 19.000 0.013 0.000 0.818 848 A HN 0.603 nan 8.150 nan 0.000 0.443 849 G N -0.508 108.302 108.800 0.016 0.000 2.418 849 G HA2 -0.185 3.659 3.960 -0.193 0.000 0.217 849 G HA3 -0.185 3.659 3.960 -0.193 0.000 0.217 849 G C 1.408 176.426 174.900 0.198 0.000 1.158 849 G CA 0.981 46.134 45.100 0.087 0.000 0.771 849 G HN 0.482 nan 8.290 nan 0.000 0.545 850 E N 0.298 120.530 120.200 0.053 0.000 2.072 850 E HA -0.026 4.209 4.350 -0.193 0.000 0.191 850 E C 2.539 179.184 176.600 0.075 0.000 0.985 850 E CA 0.193 56.642 56.400 0.082 0.000 0.801 850 E CB -0.480 29.231 29.700 0.018 0.000 0.750 850 E HN 0.370 nan 8.360 nan 0.000 0.452 851 L N 0.693 121.941 121.223 0.042 0.000 2.012 851 L HA -0.220 4.004 4.340 -0.193 0.000 0.210 851 L C 2.601 179.496 176.870 0.042 0.000 1.073 851 L CA 1.529 56.385 54.840 0.028 0.000 0.748 851 L CB -0.296 41.770 42.059 0.012 0.000 0.891 851 L HN 0.138 nan 8.230 nan 0.000 0.431 852 S N -0.564 115.173 115.700 0.061 0.000 2.357 852 S HA -0.165 4.189 4.470 -0.193 0.000 0.221 852 S C 1.818 176.444 174.600 0.044 0.000 1.031 852 S CA 1.187 59.420 58.200 0.055 0.000 0.982 852 S CB -0.195 63.043 63.200 0.064 0.000 0.853 852 S HN 0.351 nan 8.310 nan 0.000 0.458 853 L N 1.710 122.965 121.223 0.054 0.000 2.083 853 L HA 0.067 4.292 4.340 -0.193 0.000 0.209 853 L C 2.175 179.039 176.870 -0.011 0.000 1.083 853 L CA 1.842 56.666 54.840 -0.028 0.000 0.752 853 L CB -0.680 41.279 42.059 -0.167 0.000 0.899 853 L HN 0.296 nan 8.230 nan 0.000 0.433 854 M N -0.632 118.982 119.600 0.023 0.000 2.175 854 M HA -0.090 4.274 4.480 -0.193 0.000 0.264 854 M C 2.397 178.692 176.300 -0.008 0.000 1.063 854 M CA 1.593 56.898 55.300 0.009 0.000 1.119 854 M CB -1.608 31.007 32.600 0.024 0.000 1.377 854 M HN 0.448 nan 8.290 nan 0.000 0.415 855 A N 0.285 123.108 122.820 0.005 0.000 1.902 855 A HA 0.015 4.219 4.320 -0.193 0.000 0.217 855 A C 2.434 180.009 177.584 -0.013 0.000 1.181 855 A CA 2.007 54.047 52.037 0.004 0.000 0.623 855 A CB -0.830 18.186 19.000 0.026 0.000 0.818 855 A HN 0.469 nan 8.150 nan 0.000 0.443 856 A N -0.419 122.401 122.820 -0.000 0.000 1.930 856 A HA 0.013 4.218 4.320 -0.193 0.000 0.217 856 A C 2.150 179.610 177.584 -0.207 0.000 1.175 856 A CA 1.413 53.445 52.037 -0.008 0.000 0.627 856 A CB -0.518 18.523 19.000 0.068 0.000 0.815 856 A HN 0.465 nan 8.150 nan 0.000 0.443 857 L N -1.000 120.147 121.223 -0.127 0.000 2.109 857 L HA -0.126 4.098 4.340 -0.193 0.000 0.207 857 L C 3.051 179.828 176.870 -0.154 0.000 1.086 857 L CA 0.926 55.686 54.840 -0.134 0.000 0.760 857 L CB -0.429 41.586 42.059 -0.073 0.000 0.910 857 L HN 0.429 nan 8.230 nan 0.000 0.437 858 A N -0.044 122.703 122.820 -0.121 0.000 1.897 858 A HA -0.079 4.126 4.320 -0.193 0.000 0.215 858 A C 2.461 179.967 177.584 -0.131 0.000 1.181 858 A CA 1.420 53.400 52.037 -0.094 0.000 0.620 858 A CB -0.613 18.357 19.000 -0.050 0.000 0.821 858 A HN 0.362 nan 8.150 nan 0.000 0.443 859 A N -1.458 121.244 122.820 -0.198 0.000 2.067 859 A HA 0.344 4.548 4.320 -0.193 0.000 0.219 859 A C 1.807 179.189 177.584 -0.336 0.000 1.158 859 A CA 1.460 53.375 52.037 -0.204 0.000 0.661 859 A CB -1.033 17.912 19.000 -0.091 0.000 0.801 859 A HN 2.006 nan 8.150 nan 0.000 0.452 860 G N -0.437 108.073 108.800 -0.484 0.000 2.248 860 G HA2 -0.183 3.661 3.960 -0.193 0.000 0.252 860 G HA3 -0.183 3.661 3.960 -0.193 0.000 0.252 860 G C -0.076 174.715 174.900 -0.181 0.000 1.085 860 G CA 0.130 45.071 45.100 -0.264 0.000 0.845 860 G HN 0.766 nan 8.290 nan 0.000 0.494 861 H N 0.000 119.063 119.070 -0.011 0.000 2.539 861 H HA 0.000 4.440 4.556 -0.193 0.000 0.296 861 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 861 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496