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 2ixg_1_A DATA FIRST_RESID 467 DATA SEQUENCE LSGSLAPLNM KGLVKFQDVS FAYPNHPNVQ VLQGLTFTLY PGKVTALVGP DATA SEQUENCE NGSGKSTVAA LLQNLYQPTG GKVLLDGEPL VQYDHHYLHT QVAAVGQEPL DATA SEQUENCE LFGRSFRENI AYGLTRTPTM EEITAVAMES GAHDFISGFP QGYDTEVGET DATA SEQUENCE GNQLAVGQRQ AVALARALIR KPRLLILDNA TSALDAGNQL RVQRLLYESP DATA SEQUENCE EWASRTVLLI TQQLSLAERA HHILFLKEGS VcEQGTHLQL MERGGcYRSM DATA SEQUENCE VEAL 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 467 L HA 0.000 nan 4.340 nan 0.000 0.249 467 L C 0.000 176.848 176.870 -0.037 0.000 1.165 467 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 467 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 468 S N 2.599 118.288 115.700 -0.018 0.000 2.549 468 S HA 0.528 4.998 4.470 0.000 0.000 0.279 468 S C 1.065 175.671 174.600 0.010 0.000 1.321 468 S CA 0.733 58.932 58.200 -0.003 0.000 1.054 468 S CB 0.345 63.550 63.200 0.008 0.000 0.899 468 S HN 2.172 nan 8.310 nan 0.000 0.497 469 G N 3.173 111.990 108.800 0.029 0.000 2.305 469 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 469 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 469 G C 0.604 175.518 174.900 0.024 0.000 1.036 469 G CA 0.733 45.871 45.100 0.065 0.000 0.887 469 G HN 1.391 nan 8.290 nan 0.000 0.505 470 S N -2.178 113.500 115.700 -0.036 0.000 2.512 470 S HA 0.553 5.023 4.470 0.000 0.000 0.216 470 S C 0.567 175.096 174.600 -0.118 0.000 1.006 470 S CA -0.082 58.080 58.200 -0.063 0.000 0.915 470 S CB 0.624 63.782 63.200 -0.069 0.000 0.824 470 S HN 0.316 nan 8.310 nan 0.000 0.497 471 L N 2.274 123.387 121.223 -0.183 0.000 2.309 471 L HA 0.787 5.128 4.340 0.000 0.000 0.282 471 L C 0.054 176.751 176.870 -0.289 0.000 1.036 471 L CA -0.340 54.322 54.840 -0.297 0.000 0.806 471 L CB 1.339 43.026 42.059 -0.619 0.000 1.220 471 L HN 0.301 nan 8.230 nan 0.000 0.429 472 A N 3.988 126.559 122.820 -0.415 0.000 3.330 472 A HA 0.530 4.850 4.320 0.000 0.000 0.256 472 A C -2.552 174.659 177.584 -0.622 0.000 1.185 472 A CA -0.731 50.757 52.037 -0.916 0.000 0.940 472 A CB -0.410 18.262 19.000 -0.547 0.000 1.397 472 A HN 0.460 nan 8.150 nan 0.000 0.678 473 P HA 0.185 nan 4.420 nan 0.000 0.271 473 P C 0.957 178.269 177.300 0.020 0.000 1.218 473 P CA -0.373 62.671 63.100 -0.093 0.000 0.780 473 P CB 1.071 32.789 31.700 0.030 0.000 0.901 474 L N 1.787 123.026 121.223 0.027 0.000 2.046 474 L HA -0.021 4.319 4.340 0.000 0.000 0.208 474 L C 0.630 177.544 176.870 0.073 0.000 1.077 474 L CA 1.731 56.604 54.840 0.055 0.000 0.747 474 L CB -0.820 41.254 42.059 0.026 0.000 0.896 474 L HN 0.382 nan 8.230 nan 0.000 0.432 475 N N 0.075 118.814 118.700 0.064 0.000 2.444 475 N HA 0.355 5.095 4.740 0.000 0.000 0.262 475 N C -1.102 174.461 175.510 0.088 0.000 0.974 475 N CA -0.260 52.826 53.050 0.060 0.000 0.933 475 N CB 0.888 39.397 38.487 0.037 0.000 1.137 475 N HN 0.061 nan 8.380 nan 0.000 0.498 476 M N 3.492 123.141 119.600 0.083 0.000 2.134 476 M HA 0.408 4.888 4.480 0.000 0.000 0.310 476 M C 0.059 176.379 176.300 0.034 0.000 0.966 476 M CA -0.038 55.313 55.300 0.085 0.000 0.922 476 M CB 1.214 33.871 32.600 0.095 0.000 1.537 476 M HN 0.445 nan 8.290 nan 0.000 0.424 477 K N 2.927 123.350 120.400 0.037 0.000 2.166 477 K HA 0.381 4.702 4.320 0.000 0.000 0.201 477 K C 0.694 177.303 176.600 0.015 0.000 1.052 477 K CA 0.753 57.055 56.287 0.025 0.000 0.969 477 K CB 0.233 32.755 32.500 0.036 0.000 0.761 477 K HN 1.073 nan 8.250 nan 0.000 0.459 478 G N 1.805 110.610 108.800 0.008 0.000 2.140 478 G HA2 -0.202 3.758 3.960 0.000 0.000 0.211 478 G HA3 -0.202 3.758 3.960 0.000 0.000 0.211 478 G C -0.423 174.477 174.900 -0.000 0.000 1.013 478 G CA -0.352 44.745 45.100 -0.005 0.000 0.705 478 G HN 0.145 nan 8.290 nan 0.000 0.508 479 L N 1.774 122.995 121.223 -0.004 0.000 2.363 479 L HA 0.593 4.933 4.340 0.000 0.000 0.286 479 L C 0.545 177.385 176.870 -0.049 0.000 1.106 479 L CA -0.373 54.441 54.840 -0.044 0.000 0.859 479 L CB 0.950 42.987 42.059 -0.037 0.000 1.223 479 L HN 0.056 nan 8.230 nan 0.000 0.446 480 V N 5.665 125.554 119.914 -0.042 0.000 2.465 480 V HA 0.395 4.515 4.120 0.000 0.000 0.279 480 V C 0.158 176.233 176.094 -0.033 0.000 1.045 480 V CA -0.596 61.708 62.300 0.007 0.000 0.938 480 V CB 1.394 33.279 31.823 0.104 0.000 0.986 480 V HN 0.670 nan 8.190 nan 0.000 0.467 481 K N 4.001 124.372 120.400 -0.048 0.000 2.507 481 K HA 0.499 4.819 4.320 0.000 0.000 0.251 481 K C -1.757 174.758 176.600 -0.142 0.000 0.943 481 K CA -0.619 55.597 56.287 -0.119 0.000 0.794 481 K CB 1.409 33.838 32.500 -0.118 0.000 1.188 481 K HN 0.412 nan 8.250 nan 0.000 0.428 482 F N 2.500 122.050 119.950 -0.667 0.000 2.404 482 F HA 0.267 4.795 4.527 0.000 0.000 0.345 482 F C 0.392 175.982 175.800 -0.351 0.000 1.110 482 F CA -0.174 57.486 58.000 -0.568 0.000 1.130 482 F CB 1.566 40.014 39.000 -0.920 0.000 1.129 482 F HN 0.446 nan 8.300 nan 0.000 0.500 483 Q N 3.122 122.860 119.800 -0.103 0.000 2.394 483 Q HA 0.228 4.568 4.340 0.000 0.000 0.261 483 Q C -0.738 175.252 176.000 -0.018 0.000 1.023 483 Q CA -0.400 55.372 55.803 -0.052 0.000 0.720 483 Q CB 0.643 29.344 28.738 -0.062 0.000 1.241 483 Q HN 0.685 nan 8.270 nan 0.000 0.483 484 D N 1.781 122.195 120.400 0.023 0.000 2.708 484 D HA -0.152 4.488 4.640 0.000 0.000 0.236 484 D C -1.227 175.102 176.300 0.050 0.000 1.146 484 D CA 0.582 54.607 54.000 0.041 0.000 0.662 484 D CB -0.741 40.075 40.800 0.025 0.000 1.059 484 D HN 0.301 nan 8.370 nan 0.000 0.428 485 V N 1.088 121.050 119.914 0.079 0.000 2.508 485 V HA 0.366 4.486 4.120 0.000 0.000 0.281 485 V C 0.958 177.132 176.094 0.133 0.000 1.041 485 V CA 0.467 62.822 62.300 0.092 0.000 1.016 485 V CB 1.307 33.223 31.823 0.155 0.000 0.984 485 V HN 0.448 nan 8.190 nan 0.000 0.478 486 S N 5.346 121.115 115.700 0.115 0.000 2.568 486 S HA 0.884 5.354 4.470 0.000 0.000 0.302 486 S C -1.077 173.640 174.600 0.196 0.000 1.082 486 S CA -0.686 57.591 58.200 0.128 0.000 1.009 486 S CB 2.239 65.484 63.200 0.075 0.000 1.069 486 S HN 0.595 nan 8.310 nan 0.000 0.500 487 F N 0.420 120.356 119.950 -0.025 0.000 2.650 487 F HA 0.699 5.227 4.527 0.000 0.000 0.310 487 F C -1.322 174.406 175.800 -0.120 0.000 1.112 487 F CA -0.314 57.632 58.000 -0.091 0.000 0.986 487 F CB 1.428 40.345 39.000 -0.138 0.000 1.285 487 F HN 1.100 nan 8.300 nan 0.000 0.440 488 A N 3.998 126.161 122.820 -1.095 0.000 2.449 488 A HA 0.678 4.998 4.320 0.000 0.000 0.302 488 A C -2.075 174.701 177.584 -1.346 0.000 1.048 488 A CA -0.575 50.925 52.037 -0.894 0.000 0.708 488 A CB 0.732 19.519 19.000 -0.355 0.000 1.274 488 A HN 0.679 nan 8.150 nan 0.000 0.410 489 Y N 2.240 122.113 120.300 -0.712 0.000 2.497 489 Y HA 0.200 4.750 4.550 0.000 0.000 0.334 489 Y C -0.978 174.815 175.900 -0.178 0.000 1.199 489 Y CA -0.720 57.151 58.100 -0.382 0.000 1.425 489 Y CB 0.485 38.897 38.460 -0.081 0.000 1.291 489 Y HN 0.566 nan 8.280 nan 0.000 0.562 490 P HA -0.121 nan 4.420 nan 0.000 0.226 490 P C 0.379 177.713 177.300 0.058 0.000 1.153 490 P CA 1.290 64.431 63.100 0.069 0.000 0.777 490 P CB 0.449 32.232 31.700 0.140 0.000 0.794 491 N N -0.814 117.947 118.700 0.101 0.000 2.463 491 N HA -0.052 4.689 4.740 0.000 0.000 0.181 491 N C 0.376 175.720 175.510 -0.276 0.000 1.078 491 N CA 0.734 53.762 53.050 -0.036 0.000 0.902 491 N CB -0.265 38.239 38.487 0.028 0.000 0.970 491 N HN 0.401 nan 8.380 nan 0.000 0.451 492 H N -0.638 118.451 119.070 0.031 0.000 2.514 492 H HA 0.168 4.724 4.556 0.000 0.000 0.226 492 H C -1.721 173.593 175.328 -0.023 0.000 1.421 492 H CA -1.001 55.053 56.048 0.010 0.000 1.394 492 H CB 1.699 31.474 29.762 0.021 0.000 1.701 492 H HN 0.093 nan 8.280 nan 0.000 0.515 493 P HA -0.120 nan 4.420 nan 0.000 0.223 493 P C 1.087 178.371 177.300 -0.026 0.000 1.151 493 P CA 0.915 63.991 63.100 -0.039 0.000 0.787 493 P CB 0.340 32.014 31.700 -0.043 0.000 0.788 494 N N 0.053 118.757 118.700 0.006 0.000 2.461 494 N HA 0.009 4.749 4.740 0.000 0.000 0.188 494 N C -0.183 175.341 175.510 0.024 0.000 1.134 494 N CA 0.112 53.168 53.050 0.011 0.000 0.878 494 N CB -0.462 38.034 38.487 0.015 0.000 0.972 494 N HN -0.022 nan 8.380 nan 0.000 0.456 495 V N 1.460 121.396 119.914 0.036 0.000 2.313 495 V HA 0.180 4.301 4.120 0.000 0.000 0.278 495 V C -0.134 175.964 176.094 0.007 0.000 1.017 495 V CA -0.784 61.536 62.300 0.034 0.000 0.823 495 V CB 1.067 32.922 31.823 0.055 0.000 1.010 495 V HN 0.099 nan 8.190 nan 0.000 0.443 496 Q N 3.264 123.066 119.800 0.004 0.000 2.293 496 Q HA 0.310 4.650 4.340 0.000 0.000 0.263 496 Q C 0.309 176.324 176.000 0.025 0.000 1.002 496 Q CA 0.209 56.010 55.803 -0.003 0.000 0.910 496 Q CB 1.596 30.340 28.738 0.010 0.000 1.185 496 Q HN 0.582 nan 8.270 nan 0.000 0.401 497 V N 4.136 124.067 119.914 0.029 0.000 2.581 497 V HA 0.157 4.277 4.120 0.000 0.000 0.240 497 V C 0.429 176.589 176.094 0.110 0.000 1.054 497 V CA 0.554 62.908 62.300 0.090 0.000 1.076 497 V CB -0.004 31.906 31.823 0.146 0.000 0.748 497 V HN 0.613 nan 8.190 nan 0.000 0.474 498 L N 0.556 121.860 121.223 0.134 0.000 2.333 498 L HA 0.716 5.057 4.340 0.000 0.000 0.269 498 L C -0.641 176.300 176.870 0.119 0.000 1.010 498 L CA -0.198 54.730 54.840 0.147 0.000 0.818 498 L CB 1.810 43.993 42.059 0.207 0.000 1.306 498 L HN 0.227 nan 8.230 nan 0.000 0.430 499 Q N 0.908 120.775 119.800 0.113 0.000 2.364 499 Q HA 0.406 4.746 4.340 0.000 0.000 0.251 499 Q C -0.049 176.008 176.000 0.095 0.000 0.927 499 Q CA 0.101 55.959 55.803 0.091 0.000 0.924 499 Q CB 1.870 30.648 28.738 0.066 0.000 1.419 499 Q HN 0.859 nan 8.270 nan 0.000 0.427 500 G N 2.932 111.787 108.800 0.093 0.000 2.273 500 G HA2 -0.264 3.697 3.960 0.000 0.000 0.280 500 G HA3 -0.264 3.697 3.960 0.000 0.000 0.280 500 G C -0.660 174.312 174.900 0.120 0.000 1.047 500 G CA 0.411 45.566 45.100 0.091 0.000 0.869 500 G HN 0.502 nan 8.290 nan 0.000 0.502 501 L N 1.698 123.014 121.223 0.156 0.000 2.283 501 L HA 0.711 5.051 4.340 0.000 0.000 0.287 501 L C 0.191 177.184 176.870 0.206 0.000 1.073 501 L CA 0.027 54.998 54.840 0.218 0.000 0.822 501 L CB 1.019 43.247 42.059 0.283 0.000 1.186 501 L HN 0.142 nan 8.230 nan 0.000 0.436 502 T N 6.541 121.217 114.554 0.203 0.000 2.879 502 T HA 0.741 5.091 4.350 0.000 0.000 0.290 502 T C -0.928 173.902 174.700 0.216 0.000 0.993 502 T CA -0.231 61.935 62.100 0.110 0.000 0.975 502 T CB 0.861 69.780 68.868 0.085 0.000 0.981 502 T HN 0.443 nan 8.240 nan 0.000 0.439 503 F N -1.058 118.946 119.950 0.090 0.000 2.807 503 F HA 0.767 5.295 4.527 0.000 0.000 0.316 503 F C -1.213 174.601 175.800 0.022 0.000 1.162 503 F CA -1.057 56.972 58.000 0.048 0.000 0.910 503 F CB 1.047 40.054 39.000 0.011 0.000 1.314 503 F HN 0.323 nan 8.300 nan 0.000 0.454 504 T N 2.715 117.387 114.554 0.195 0.000 2.841 504 T HA 0.616 4.966 4.350 0.000 0.000 0.285 504 T C -0.912 173.765 174.700 -0.039 0.000 0.991 504 T CA -0.576 61.487 62.100 -0.062 0.000 0.966 504 T CB 1.418 70.083 68.868 -0.340 0.000 0.962 504 T HN 0.631 nan 8.240 nan 0.000 0.438 505 L N 3.985 125.195 121.223 -0.021 0.000 2.262 505 L HA 0.488 4.828 4.340 0.000 0.000 0.288 505 L C -0.727 176.068 176.870 -0.124 0.000 1.035 505 L CA -0.962 53.888 54.840 0.015 0.000 0.820 505 L CB 0.210 42.346 42.059 0.128 0.000 1.204 505 L HN 0.613 nan 8.230 nan 0.000 0.424 506 Y N 3.938 124.244 120.300 0.009 0.000 2.301 506 Y HA 0.310 4.860 4.550 0.000 0.000 0.325 506 Y C -1.809 174.075 175.900 -0.026 0.000 1.203 506 Y CA -2.217 55.871 58.100 -0.020 0.000 1.255 506 Y CB 0.591 39.014 38.460 -0.062 0.000 1.232 506 Y HN 0.399 nan 8.280 nan 0.000 0.501 507 P HA 0.148 nan 4.420 nan 0.000 0.275 507 P C 0.507 177.819 177.300 0.019 0.000 1.227 507 P CA 0.458 63.599 63.100 0.068 0.000 0.781 507 P CB 1.195 32.927 31.700 0.053 0.000 0.906 508 G N 1.442 110.233 108.800 -0.014 0.000 2.157 508 G HA2 -0.211 3.750 3.960 0.000 0.000 0.248 508 G HA3 -0.211 3.750 3.960 0.000 0.000 0.248 508 G C -0.052 174.658 174.900 -0.317 0.000 0.979 508 G CA -0.088 44.946 45.100 -0.109 0.000 0.650 508 G HN 0.598 nan 8.290 nan 0.000 0.529 509 K N -0.009 120.252 120.400 -0.232 0.000 2.443 509 K HA 0.572 4.892 4.320 0.000 0.000 0.252 509 K C -0.335 176.251 176.600 -0.024 0.000 0.933 509 K CA -0.863 55.215 56.287 -0.348 0.000 0.792 509 K CB 2.954 35.354 32.500 -0.167 0.000 1.185 509 K HN 0.003 nan 8.250 nan 0.000 0.425 510 V N 3.088 123.110 119.914 0.180 0.000 2.389 510 V HA 0.116 4.236 4.120 0.000 0.000 0.264 510 V C -0.093 176.119 176.094 0.196 0.000 1.049 510 V CA -0.142 62.272 62.300 0.191 0.000 0.932 510 V CB 0.903 32.868 31.823 0.235 0.000 1.011 510 V HN 0.720 nan 8.190 nan 0.000 0.475 511 T N 5.381 120.009 114.554 0.123 0.000 2.744 511 T HA 0.595 4.945 4.350 0.000 0.000 0.291 511 T C 0.315 175.031 174.700 0.027 0.000 0.957 511 T CA -0.167 62.003 62.100 0.116 0.000 1.002 511 T CB 1.256 70.193 68.868 0.114 0.000 0.919 511 T HN 0.827 nan 8.240 nan 0.000 0.468 512 A N 3.386 126.207 122.820 0.002 0.000 2.331 512 A HA 0.701 5.021 4.320 0.000 0.000 0.283 512 A C -0.472 177.042 177.584 -0.117 0.000 1.142 512 A CA -0.588 51.420 52.037 -0.049 0.000 0.812 512 A CB 0.317 19.298 19.000 -0.031 0.000 1.074 512 A HN 0.702 nan 8.150 nan 0.000 0.497 513 L N 4.388 125.524 121.223 -0.145 0.000 2.353 513 L HA 0.562 4.902 4.340 0.000 0.000 0.270 513 L C -0.269 176.478 176.870 -0.205 0.000 1.003 513 L CA -0.365 54.349 54.840 -0.210 0.000 0.862 513 L CB 1.262 43.167 42.059 -0.255 0.000 1.221 513 L HN 0.684 nan 8.230 nan 0.000 0.430 514 V N 1.872 121.632 119.914 -0.257 0.000 2.850 514 V HA 1.135 5.255 4.120 0.000 0.000 0.315 514 V C 0.135 175.829 176.094 -0.666 0.000 1.064 514 V CA 0.119 62.212 62.300 -0.346 0.000 0.979 514 V CB 1.262 32.942 31.823 -0.238 0.000 1.039 514 V HN 0.953 nan 8.190 nan 0.000 0.452 515 G N 1.763 110.188 108.800 -0.626 0.000 2.338 515 G HA2 0.542 4.502 3.960 0.000 0.000 0.295 515 G HA3 0.542 4.502 3.960 0.000 0.000 0.295 515 G C -3.525 171.215 174.900 -0.268 0.000 1.461 515 G CA -0.369 44.337 45.100 -0.657 0.000 0.817 515 G HN 0.773 nan 8.290 nan 0.000 0.556 516 P HA 0.217 nan 4.420 nan 0.000 0.276 516 P C -0.222 177.063 177.300 -0.025 0.000 1.261 516 P CA -0.551 62.537 63.100 -0.021 0.000 0.800 516 P CB 0.789 32.520 31.700 0.052 0.000 1.066 517 N N -0.434 118.260 118.700 -0.011 0.000 2.454 517 N HA 0.255 4.995 4.740 0.000 0.000 0.260 517 N C 1.192 176.704 175.510 0.003 0.000 1.218 517 N CA 0.888 53.933 53.050 -0.008 0.000 0.904 517 N CB -0.318 38.166 38.487 -0.005 0.000 1.065 517 N HN 0.787 nan 8.380 nan 0.000 0.462 518 G N 0.672 109.476 108.800 0.006 0.000 2.176 518 G HA2 -0.354 3.606 3.960 0.000 0.000 0.253 518 G HA3 -0.354 3.606 3.960 0.000 0.000 0.253 518 G C 0.997 175.916 174.900 0.031 0.000 0.979 518 G CA 0.486 45.598 45.100 0.021 0.000 0.641 518 G HN 0.668 nan 8.290 nan 0.000 0.530 519 S N -0.500 115.211 115.700 0.018 0.000 2.453 519 S HA 0.369 4.840 4.470 0.000 0.000 0.231 519 S C 2.095 176.714 174.600 0.031 0.000 1.005 519 S CA 1.489 59.702 58.200 0.022 0.000 0.949 519 S CB 0.063 63.257 63.200 -0.010 0.000 0.774 519 S HN 2.397 nan 8.310 nan 0.000 0.510 520 G N 1.087 109.907 108.800 0.033 0.000 2.181 520 G HA2 -0.169 3.791 3.960 0.000 0.000 0.152 520 G HA3 -0.169 3.791 3.960 0.000 0.000 0.152 520 G C 0.480 175.396 174.900 0.027 0.000 1.026 520 G CA 0.145 45.281 45.100 0.060 0.000 0.699 520 G HN 0.462 nan 8.290 nan 0.000 0.497 521 K N 0.225 120.621 120.400 -0.008 0.000 2.031 521 K HA 0.027 4.347 4.320 0.000 0.000 0.205 521 K C 2.571 179.166 176.600 -0.009 0.000 1.049 521 K CA 1.520 57.780 56.287 -0.044 0.000 0.939 521 K CB -0.210 32.245 32.500 -0.074 0.000 0.717 521 K HN 0.264 nan 8.250 nan 0.000 0.438 522 S N 0.721 116.435 115.700 0.024 0.000 2.399 522 S HA -0.110 4.360 4.470 0.000 0.000 0.231 522 S C 1.970 176.626 174.600 0.093 0.000 1.022 522 S CA 1.545 59.779 58.200 0.057 0.000 0.983 522 S CB -0.315 62.926 63.200 0.069 0.000 0.803 522 S HN 0.337 nan 8.310 nan 0.000 0.480 523 T N 2.130 116.747 114.554 0.104 0.000 2.746 523 T HA -0.070 4.280 4.350 0.000 0.000 0.267 523 T C 1.943 176.641 174.700 -0.005 0.000 1.039 523 T CA 1.278 63.418 62.100 0.066 0.000 1.142 523 T CB -0.454 68.463 68.868 0.082 0.000 0.866 523 T HN 0.216 nan 8.240 nan 0.000 0.444 524 V N 1.776 121.712 119.914 0.035 0.000 2.392 524 V HA -0.187 3.934 4.120 0.000 0.000 0.249 524 V C 2.876 179.046 176.094 0.127 0.000 1.059 524 V CA 1.669 64.016 62.300 0.078 0.000 1.051 524 V CB -1.221 30.563 31.823 -0.065 0.000 0.658 524 V HN 0.539 nan 8.190 nan 0.000 0.455 525 A N -0.065 122.799 122.820 0.074 0.000 1.930 525 A HA -0.065 4.255 4.320 0.000 0.000 0.217 525 A C 2.422 180.079 177.584 0.121 0.000 1.175 525 A CA 1.943 54.034 52.037 0.090 0.000 0.627 525 A CB -0.674 18.362 19.000 0.059 0.000 0.815 525 A HN 0.562 nan 8.150 nan 0.000 0.443 526 A N -0.630 122.267 122.820 0.129 0.000 1.898 526 A HA 0.027 4.348 4.320 0.000 0.000 0.216 526 A C 2.003 179.678 177.584 0.152 0.000 1.181 526 A CA 1.610 53.759 52.037 0.186 0.000 0.620 526 A CB -0.513 18.674 19.000 0.311 0.000 0.819 526 A HN 0.390 nan 8.150 nan 0.000 0.442 527 L N -1.103 120.162 121.223 0.069 0.000 2.093 527 L HA -0.088 4.253 4.340 0.000 0.000 0.208 527 L C 2.288 179.208 176.870 0.083 0.000 1.085 527 L CA 1.171 56.018 54.840 0.013 0.000 0.755 527 L CB -0.695 41.326 42.059 -0.063 0.000 0.904 527 L HN 0.403 nan 8.230 nan 0.000 0.435 528 L N -0.946 120.409 121.223 0.220 0.000 2.275 528 L HA -0.150 4.190 4.340 0.000 0.000 0.215 528 L C 2.208 179.144 176.870 0.109 0.000 1.119 528 L CA 1.523 56.490 54.840 0.213 0.000 0.790 528 L CB -0.478 41.761 42.059 0.299 0.000 0.919 528 L HN 0.357 nan 8.230 nan 0.000 0.443 529 Q N -0.769 119.091 119.800 0.099 0.000 2.451 529 Q HA -0.036 4.305 4.340 0.000 0.000 0.206 529 Q C 0.515 176.557 176.000 0.070 0.000 0.947 529 Q CA 0.517 56.368 55.803 0.080 0.000 0.937 529 Q CB -0.071 28.720 28.738 0.089 0.000 1.025 529 Q HN 0.596 nan 8.270 nan 0.000 0.511 530 N N -0.342 118.391 118.700 0.055 0.000 2.776 530 N HA -0.197 4.543 4.740 0.000 0.000 0.250 530 N C 0.377 175.896 175.510 0.014 0.000 1.112 530 N CA -0.168 52.907 53.050 0.041 0.000 0.733 530 N CB -0.806 37.721 38.487 0.066 0.000 1.097 530 N HN 0.277 nan 8.380 nan 0.000 0.558 531 L N -0.727 120.487 121.223 -0.015 0.000 2.131 531 L HA 0.039 4.379 4.340 0.000 0.000 0.206 531 L C 0.391 177.051 176.870 -0.351 0.000 1.087 531 L CA 1.105 55.841 54.840 -0.173 0.000 0.767 531 L CB -0.137 41.802 42.059 -0.200 0.000 0.917 531 L HN 0.176 nan 8.230 nan 0.000 0.441 532 Y N -1.004 119.294 120.300 -0.002 0.000 2.524 532 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 532 Y C 0.060 175.940 175.900 -0.033 0.000 1.012 532 Y CA -1.207 56.896 58.100 0.004 0.000 1.068 532 Y CB 1.128 39.524 38.460 -0.108 0.000 1.249 532 Y HN -0.126 nan 8.280 nan 0.000 0.468 533 Q N 3.522 123.452 119.800 0.217 0.000 2.230 533 Q HA 0.349 4.690 4.340 0.000 0.000 0.248 533 Q C -2.526 173.584 176.000 0.185 0.000 0.915 533 Q CA -2.191 53.688 55.803 0.127 0.000 0.900 533 Q CB 1.184 29.987 28.738 0.109 0.000 1.229 533 Q HN 0.359 nan 8.270 nan 0.000 0.439 534 P HA 0.021 nan 4.420 nan 0.000 0.276 534 P C 0.593 177.989 177.300 0.160 0.000 1.230 534 P CA 0.042 63.231 63.100 0.149 0.000 0.776 534 P CB 0.620 32.317 31.700 -0.005 0.000 0.888 535 T N 0.094 114.764 114.554 0.194 0.000 2.915 535 T HA 0.116 4.466 4.350 0.000 0.000 0.269 535 T C 0.990 175.719 174.700 0.048 0.000 1.071 535 T CA 0.807 62.954 62.100 0.078 0.000 1.132 535 T CB -0.489 68.378 68.868 -0.002 0.000 0.878 535 T HN 0.594 nan 8.240 nan 0.000 0.479 536 G N -1.317 107.515 108.800 0.055 0.000 2.690 536 G HA2 0.602 4.562 3.960 0.000 0.000 0.293 536 G HA3 0.602 4.562 3.960 0.000 0.000 0.293 536 G C -0.000 174.913 174.900 0.022 0.000 1.399 536 G CA -0.160 44.959 45.100 0.032 0.000 0.890 536 G HN 0.921 nan 8.290 nan 0.000 0.485 537 G N -0.069 108.733 108.800 0.003 0.000 2.681 537 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 537 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 537 G C -0.554 174.313 174.900 -0.055 0.000 1.353 537 G CA -0.007 45.082 45.100 -0.019 0.000 0.872 537 G HN 0.859 nan 8.290 nan 0.000 0.557 538 K N -1.096 119.245 120.400 -0.099 0.000 2.464 538 K HA 0.595 4.915 4.320 0.000 0.000 0.253 538 K C -0.920 175.513 176.600 -0.279 0.000 0.933 538 K CA -0.884 55.317 56.287 -0.143 0.000 0.801 538 K CB 2.990 35.432 32.500 -0.097 0.000 1.271 538 K HN 0.469 nan 8.250 nan 0.000 0.430 539 V N 4.485 124.197 119.914 -0.336 0.000 2.311 539 V HA 0.330 4.450 4.120 0.000 0.000 0.275 539 V C -0.384 175.567 176.094 -0.239 0.000 1.022 539 V CA -0.716 61.280 62.300 -0.507 0.000 0.830 539 V CB 0.426 31.875 31.823 -0.624 0.000 1.012 539 V HN 0.546 nan 8.190 nan 0.000 0.452 540 L N 5.502 126.618 121.223 -0.178 0.000 2.325 540 L HA 0.643 4.983 4.340 0.000 0.000 0.278 540 L C -0.678 176.186 176.870 -0.011 0.000 1.023 540 L CA -0.780 54.026 54.840 -0.055 0.000 0.811 540 L CB 1.908 43.938 42.059 -0.049 0.000 1.249 540 L HN 0.439 nan 8.230 nan 0.000 0.431 541 L N 2.853 124.121 121.223 0.075 0.000 2.372 541 L HA 0.447 4.788 4.340 0.000 0.000 0.273 541 L C -0.730 176.227 176.870 0.145 0.000 0.989 541 L CA 0.121 54.995 54.840 0.056 0.000 0.841 541 L CB 0.901 42.918 42.059 -0.070 0.000 1.225 541 L HN 0.540 nan 8.230 nan 0.000 0.414 542 D N 4.392 124.838 120.400 0.077 0.000 2.708 542 D HA -0.162 4.478 4.640 0.000 0.000 0.236 542 D C 1.114 177.465 176.300 0.084 0.000 1.146 542 D CA 1.777 55.831 54.000 0.089 0.000 0.662 542 D CB -1.167 39.714 40.800 0.135 0.000 1.059 542 D HN 1.258 nan 8.370 nan 0.000 0.428 543 G N -0.785 108.044 108.800 0.049 0.000 2.179 543 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 543 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 543 G C -0.154 174.762 174.900 0.027 0.000 1.010 543 G CA 0.531 45.646 45.100 0.024 0.000 0.736 543 G HN 0.409 nan 8.290 nan 0.000 0.513 544 E N -0.139 120.104 120.200 0.071 0.000 2.275 544 E HA 0.384 4.735 4.350 0.000 0.000 0.270 544 E C -2.758 173.898 176.600 0.095 0.000 0.882 544 E CA -2.052 54.371 56.400 0.039 0.000 0.758 544 E CB 2.227 31.900 29.700 -0.045 0.000 1.195 544 E HN 0.032 nan 8.360 nan 0.000 0.419 545 P HA 0.056 nan 4.420 nan 0.000 0.265 545 P C 1.042 178.420 177.300 0.129 0.000 1.187 545 P CA 0.120 63.239 63.100 0.032 0.000 0.766 545 P CB 0.666 32.360 31.700 -0.010 0.000 0.820 546 L N 3.146 124.449 121.223 0.134 0.000 2.127 546 L HA -0.166 4.174 4.340 0.000 0.000 0.211 546 L C 2.365 179.359 176.870 0.207 0.000 1.089 546 L CA 1.215 56.187 54.840 0.220 0.000 0.757 546 L CB -0.576 41.535 42.059 0.086 0.000 0.899 546 L HN 0.273 nan 8.230 nan 0.000 0.434 547 V N -0.280 119.696 119.914 0.103 0.000 2.594 547 V HA -0.302 3.819 4.120 0.000 0.000 0.253 547 V C 2.272 178.404 176.094 0.063 0.000 1.069 547 V CA 1.798 64.144 62.300 0.077 0.000 1.082 547 V CB -0.181 31.665 31.823 0.037 0.000 0.680 547 V HN 0.560 nan 8.190 nan 0.000 0.469 548 Q N -1.470 118.339 119.800 0.016 0.000 2.311 548 Q HA -0.031 4.310 4.340 0.000 0.000 0.203 548 Q C -0.015 175.912 176.000 -0.122 0.000 0.954 548 Q CA 0.408 56.160 55.803 -0.085 0.000 0.885 548 Q CB 0.051 28.679 28.738 -0.183 0.000 0.963 548 Q HN 0.680 nan 8.270 nan 0.000 0.471 549 Y N 1.643 121.963 120.300 0.033 0.000 2.346 549 Y HA -0.020 4.530 4.550 0.000 0.000 0.330 549 Y C 0.702 176.658 175.900 0.094 0.000 1.178 549 Y CA -0.601 57.532 58.100 0.055 0.000 1.331 549 Y CB 0.409 38.942 38.460 0.122 0.000 1.253 549 Y HN -0.026 nan 8.280 nan 0.000 0.529 550 D N 2.045 122.595 120.400 0.250 0.000 2.455 550 D HA -0.091 4.550 4.640 0.000 0.000 0.241 550 D C 0.979 177.438 176.300 0.265 0.000 1.138 550 D CA 0.084 54.217 54.000 0.222 0.000 0.877 550 D CB 0.649 41.541 40.800 0.152 0.000 1.187 550 D HN 0.883 nan 8.370 nan 0.000 0.451 551 H N 2.282 121.468 119.070 0.193 0.000 2.389 551 H HA -0.159 4.397 4.556 0.000 0.000 0.299 551 H C 1.785 177.241 175.328 0.213 0.000 1.081 551 H CA 1.985 58.140 56.048 0.177 0.000 1.345 551 H CB -0.286 29.550 29.762 0.123 0.000 1.393 551 H HN 0.582 nan 8.280 nan 0.000 0.520 552 H N -0.464 118.205 119.070 -0.668 0.000 2.363 552 H HA -0.117 4.439 4.556 0.000 0.000 0.301 552 H C 2.114 177.421 175.328 -0.035 0.000 1.074 552 H CA 1.549 57.381 56.048 -0.361 0.000 1.354 552 H CB -0.588 28.921 29.762 -0.423 0.000 1.397 552 H HN 0.447 nan 8.280 nan 0.000 0.516 553 Y N 0.122 120.336 120.300 -0.145 0.000 2.097 553 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 553 Y C 2.309 178.147 175.900 -0.103 0.000 1.152 553 Y CA 1.760 59.791 58.100 -0.116 0.000 1.136 553 Y CB -0.665 37.801 38.460 0.010 0.000 0.975 553 Y HN 0.323 nan 8.280 nan 0.000 0.498 554 L N 0.120 121.375 121.223 0.053 0.000 2.042 554 L HA -0.275 4.065 4.340 0.000 0.000 0.210 554 L C 2.636 179.435 176.870 -0.119 0.000 1.076 554 L CA 2.378 57.185 54.840 -0.054 0.000 0.749 554 L CB -1.228 40.889 42.059 0.097 0.000 0.893 554 L HN 0.480 nan 8.230 nan 0.000 0.432 555 H N -1.194 117.789 119.070 -0.145 0.000 2.423 555 H HA -0.116 4.440 4.556 0.000 0.000 0.297 555 H C 1.947 177.154 175.328 -0.203 0.000 1.075 555 H CA 1.828 57.805 56.048 -0.118 0.000 1.342 555 H CB 0.233 29.969 29.762 -0.043 0.000 1.395 555 H HN 0.584 nan 8.280 nan 0.000 0.530 556 T N -1.772 112.600 114.554 -0.303 0.000 2.985 556 T HA -0.051 4.299 4.350 0.000 0.000 0.266 556 T C 1.751 176.243 174.700 -0.347 0.000 1.076 556 T CA 0.603 62.501 62.100 -0.337 0.000 1.135 556 T CB 0.112 68.743 68.868 -0.395 0.000 0.890 556 T HN 0.214 nan 8.240 nan 0.000 0.480 557 Q N 0.396 119.936 119.800 -0.434 0.000 2.339 557 Q HA 0.317 4.657 4.340 0.000 0.000 0.205 557 Q C 0.327 176.180 176.000 -0.244 0.000 0.925 557 Q CA 0.334 55.906 55.803 -0.386 0.000 0.898 557 Q CB 0.597 29.000 28.738 -0.558 0.000 1.013 557 Q HN 0.430 nan 8.270 nan 0.000 0.504 558 V N 1.102 120.882 119.914 -0.223 0.000 2.448 558 V HA 0.676 4.796 4.120 0.000 0.000 0.295 558 V C -0.639 175.364 176.094 -0.151 0.000 1.025 558 V CA -0.894 61.324 62.300 -0.137 0.000 0.859 558 V CB 1.528 33.291 31.823 -0.099 0.000 0.988 558 V HN 0.100 nan 8.190 nan 0.000 0.431 559 A N 3.979 126.753 122.820 -0.077 0.000 2.318 559 A HA 0.948 5.269 4.320 0.000 0.000 0.317 559 A C -0.172 177.405 177.584 -0.012 0.000 1.159 559 A CA -0.361 51.635 52.037 -0.068 0.000 0.799 559 A CB 1.414 20.407 19.000 -0.013 0.000 1.194 559 A HN 1.306 nan 8.150 nan 0.000 0.479 560 A N 1.926 124.739 122.820 -0.011 0.000 2.355 560 A HA 0.728 5.049 4.320 0.000 0.000 0.317 560 A C -0.955 176.639 177.584 0.017 0.000 1.094 560 A CA -0.482 51.565 52.037 0.017 0.000 0.764 560 A CB 1.314 20.335 19.000 0.035 0.000 1.230 560 A HN 1.209 nan 8.150 nan 0.000 0.448 561 V N 2.148 122.072 119.914 0.017 0.000 2.483 561 V HA 0.670 4.791 4.120 0.000 0.000 0.297 561 V C 0.809 176.913 176.094 0.017 0.000 1.027 561 V CA -0.132 62.177 62.300 0.015 0.000 0.855 561 V CB 1.538 33.370 31.823 0.015 0.000 0.995 561 V HN 1.200 nan 8.190 nan 0.000 0.424 562 G N 1.814 110.626 108.800 0.020 0.000 2.535 562 G HA2 0.376 4.336 3.960 0.000 0.000 0.303 562 G HA3 0.376 4.336 3.960 0.000 0.000 0.303 562 G C 0.382 175.293 174.900 0.018 0.000 1.237 562 G CA -0.212 44.901 45.100 0.022 0.000 0.986 562 G HN 0.682 nan 8.290 nan 0.000 0.494 563 Q N -1.017 118.793 119.800 0.016 0.000 2.167 563 Q HA -0.021 4.320 4.340 0.000 0.000 0.202 563 Q C 0.320 176.330 176.000 0.016 0.000 0.970 563 Q CA 1.124 56.934 55.803 0.012 0.000 0.855 563 Q CB 0.048 28.790 28.738 0.007 0.000 0.911 563 Q HN 0.632 nan 8.270 nan 0.000 0.438 564 E N 1.483 121.695 120.200 0.019 0.000 3.037 564 E HA 0.268 4.618 4.350 0.000 0.000 0.220 564 E C -2.492 174.123 176.600 0.025 0.000 1.142 564 E CA -1.877 54.536 56.400 0.022 0.000 0.888 564 E CB 1.440 31.150 29.700 0.017 0.000 1.329 564 E HN 0.220 nan 8.360 nan 0.000 0.409 565 P HA 0.058 nan 4.420 nan 0.000 0.271 565 P C -0.564 176.751 177.300 0.024 0.000 1.216 565 P CA -0.110 63.002 63.100 0.021 0.000 0.771 565 P CB 0.658 32.374 31.700 0.027 0.000 0.864 566 L N 4.063 125.291 121.223 0.008 0.000 2.295 566 L HA 0.227 4.567 4.340 0.000 0.000 0.288 566 L C 1.116 177.989 176.870 0.005 0.000 1.079 566 L CA -0.069 54.784 54.840 0.022 0.000 0.830 566 L CB 0.020 42.091 42.059 0.021 0.000 1.200 566 L HN 0.372 nan 8.230 nan 0.000 0.438 567 L N 2.628 123.875 121.223 0.039 0.000 2.731 567 L HA 0.238 4.578 4.340 0.000 0.000 0.240 567 L C 0.545 177.404 176.870 -0.019 0.000 1.120 567 L CA -0.071 54.766 54.840 -0.005 0.000 0.913 567 L CB 0.223 42.280 42.059 -0.004 0.000 1.213 567 L HN 0.371 nan 8.230 nan 0.000 0.515 568 F N 0.929 120.839 119.950 -0.066 0.000 2.429 568 F HA 0.452 4.979 4.527 0.000 0.000 0.348 568 F C 1.308 177.081 175.800 -0.046 0.000 1.109 568 F CA 1.166 59.122 58.000 -0.074 0.000 1.232 568 F CB 1.229 40.196 39.000 -0.055 0.000 1.157 568 F HN 0.073 nan 8.300 nan 0.000 0.564 569 G N 3.423 112.208 108.800 -0.025 0.000 2.168 569 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 569 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 569 G C -0.337 174.538 174.900 -0.041 0.000 0.997 569 G CA -0.061 45.075 45.100 0.061 0.000 0.658 569 G HN 0.937 nan 8.290 nan 0.000 0.513 570 R N -1.256 119.151 120.500 -0.155 0.000 2.741 570 R HA 0.715 5.055 4.340 0.000 0.000 0.274 570 R C 0.156 176.325 176.300 -0.218 0.000 1.029 570 R CA -0.135 55.898 56.100 -0.111 0.000 0.880 570 R CB 0.125 30.426 30.300 0.002 0.000 1.264 570 R HN 0.814 nan 8.270 nan 0.000 0.465 571 S N -0.375 115.248 115.700 -0.128 0.000 2.634 571 S HA 0.258 4.728 4.470 0.000 0.000 0.261 571 S C 0.680 175.210 174.600 -0.117 0.000 1.271 571 S CA -0.693 57.425 58.200 -0.137 0.000 0.985 571 S CB 0.182 63.391 63.200 0.014 0.000 0.968 571 S HN 0.461 nan 8.310 nan 0.000 0.568 572 F N 0.456 120.451 119.950 0.075 0.000 2.186 572 F HA 0.092 4.619 4.527 0.000 0.000 0.299 572 F C 2.771 178.705 175.800 0.222 0.000 1.090 572 F CA 1.379 59.464 58.000 0.142 0.000 1.307 572 F CB -0.448 38.630 39.000 0.131 0.000 1.019 572 F HN 0.624 nan 8.300 nan 0.000 0.489 573 R N 0.925 121.660 120.500 0.392 0.000 2.070 573 R HA -0.185 4.155 4.340 0.000 0.000 0.233 573 R C 1.988 178.395 176.300 0.179 0.000 1.137 573 R CA 2.067 58.324 56.100 0.261 0.000 0.945 573 R CB -0.389 30.023 30.300 0.187 0.000 0.845 573 R HN 0.297 nan 8.270 nan 0.000 0.430 574 E N -0.021 120.265 120.200 0.143 0.000 2.153 574 E HA -0.152 4.198 4.350 0.000 0.000 0.194 574 E C 1.867 178.587 176.600 0.199 0.000 0.988 574 E CA 0.836 57.314 56.400 0.131 0.000 0.811 574 E CB -0.065 29.687 29.700 0.087 0.000 0.746 574 E HN 0.413 nan 8.360 nan 0.000 0.466 575 N N 0.731 119.536 118.700 0.175 0.000 2.084 575 N HA -0.128 4.612 4.740 0.000 0.000 0.190 575 N C 1.915 177.551 175.510 0.210 0.000 1.030 575 N CA 1.049 54.204 53.050 0.176 0.000 0.849 575 N CB -0.045 38.515 38.487 0.120 0.000 1.012 575 N HN 0.200 nan 8.380 nan 0.000 0.423 576 I N 0.865 121.566 120.570 0.218 0.000 2.286 576 I HA -0.098 4.072 4.170 0.000 0.000 0.245 576 I C 1.284 177.500 176.117 0.166 0.000 1.104 576 I CA 0.454 61.867 61.300 0.188 0.000 1.397 576 I CB -0.123 37.987 38.000 0.183 0.000 1.072 576 I HN -0.022 nan 8.210 nan 0.000 0.417 577 A N 0.028 122.941 122.820 0.156 0.000 3.019 577 A HA 0.084 4.404 4.320 0.000 0.000 0.262 577 A C -0.255 177.424 177.584 0.159 0.000 1.509 577 A CA -0.137 51.974 52.037 0.123 0.000 1.159 577 A CB -1.034 18.011 19.000 0.075 0.000 1.042 577 A HN 0.391 nan 8.150 nan 0.000 0.641 578 Y N -0.025 120.323 120.300 0.080 0.000 2.341 578 Y HA 0.442 4.992 4.550 0.000 0.000 0.340 578 Y C 1.260 177.242 175.900 0.136 0.000 0.997 578 Y CA 0.696 58.857 58.100 0.102 0.000 1.149 578 Y CB 0.869 39.393 38.460 0.107 0.000 1.171 578 Y HN 0.612 nan 8.280 nan 0.000 0.494 579 G N 4.047 112.824 108.800 -0.038 0.000 2.217 579 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 579 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 579 G C -0.570 174.394 174.900 0.106 0.000 0.990 579 G CA -0.042 45.143 45.100 0.142 0.000 0.627 579 G HN 0.564 nan 8.290 nan 0.000 0.522 580 L N 1.137 122.399 121.223 0.065 0.000 2.397 580 L HA 0.679 5.019 4.340 0.000 0.000 0.271 580 L C 2.054 178.948 176.870 0.040 0.000 1.148 580 L CA 1.575 56.441 54.840 0.043 0.000 0.825 580 L CB 0.649 42.729 42.059 0.034 0.000 1.117 580 L HN 0.461 nan 8.230 nan 0.000 0.456 581 T N 1.444 116.024 114.554 0.044 0.000 2.809 581 T HA 0.140 4.490 4.350 0.000 0.000 0.260 581 T C 1.240 175.952 174.700 0.020 0.000 1.039 581 T CA 1.432 63.559 62.100 0.044 0.000 1.141 581 T CB -0.198 68.707 68.868 0.061 0.000 0.869 581 T HN 0.561 nan 8.240 nan 0.000 0.437 582 R N 1.218 121.726 120.500 0.013 0.000 2.637 582 R HA 0.559 4.899 4.340 0.000 0.000 0.269 582 R C 0.109 176.411 176.300 0.004 0.000 1.089 582 R CA 0.165 56.269 56.100 0.005 0.000 1.177 582 R CB -0.877 29.423 30.300 -0.001 0.000 1.091 582 R HN 0.307 nan 8.270 nan 0.000 0.540 583 T N 3.857 118.411 114.554 0.001 0.000 2.738 583 T HA 0.428 4.778 4.350 0.000 0.000 0.298 583 T C -2.028 172.669 174.700 -0.006 0.000 0.962 583 T CA -0.845 61.255 62.100 0.000 0.000 0.972 583 T CB 1.161 70.028 68.868 -0.000 0.000 0.928 583 T HN 0.703 nan 8.240 nan 0.000 0.474 584 P HA 0.269 nan 4.420 nan 0.000 0.278 584 P C 0.241 177.523 177.300 -0.030 0.000 1.238 584 P CA -0.514 62.575 63.100 -0.019 0.000 0.794 584 P CB 0.527 32.216 31.700 -0.019 0.000 0.955 585 T N -1.179 113.352 114.554 -0.037 0.000 2.754 585 T HA 0.130 4.481 4.350 0.000 0.000 0.286 585 T C 1.225 175.881 174.700 -0.073 0.000 0.997 585 T CA -0.567 61.507 62.100 -0.044 0.000 0.982 585 T CB 0.327 69.173 68.868 -0.037 0.000 1.027 585 T HN 0.277 nan 8.240 nan 0.000 0.529 586 M N 0.105 119.660 119.600 -0.076 0.000 2.159 586 M HA 0.005 4.485 4.480 0.000 0.000 0.263 586 M C 2.180 178.405 176.300 -0.125 0.000 1.063 586 M CA 1.629 56.858 55.300 -0.118 0.000 1.110 586 M CB -1.154 31.404 32.600 -0.070 0.000 1.374 586 M HN 0.901 nan 8.290 nan 0.000 0.411 587 E N -0.344 119.807 120.200 -0.082 0.000 2.110 587 E HA -0.222 4.128 4.350 0.000 0.000 0.193 587 E C 1.791 178.342 176.600 -0.083 0.000 0.988 587 E CA 1.558 57.912 56.400 -0.077 0.000 0.804 587 E CB -0.049 29.619 29.700 -0.052 0.000 0.745 587 E HN 0.680 nan 8.360 nan 0.000 0.458 588 E N 0.137 120.292 120.200 -0.075 0.000 2.047 588 E HA -0.168 4.182 4.350 0.000 0.000 0.191 588 E C 2.189 178.741 176.600 -0.081 0.000 0.987 588 E CA 1.078 57.441 56.400 -0.062 0.000 0.799 588 E CB -0.029 29.642 29.700 -0.047 0.000 0.752 588 E HN 0.354 nan 8.360 nan 0.000 0.449 589 I N 0.892 121.381 120.570 -0.136 0.000 2.252 589 I HA -0.233 3.937 4.170 0.000 0.000 0.245 589 I C 2.389 178.368 176.117 -0.229 0.000 1.102 589 I CA 1.094 62.270 61.300 -0.206 0.000 1.385 589 I CB -0.301 37.478 38.000 -0.368 0.000 1.064 589 I HN 0.095 nan 8.210 nan 0.000 0.414 590 T N 0.835 115.241 114.554 -0.247 0.000 2.746 590 T HA -0.148 4.202 4.350 0.000 0.000 0.267 590 T C 2.078 176.700 174.700 -0.129 0.000 1.039 590 T CA 1.352 63.355 62.100 -0.162 0.000 1.142 590 T CB -0.346 68.393 68.868 -0.215 0.000 0.866 590 T HN 0.463 nan 8.240 nan 0.000 0.444 591 A N 1.800 124.556 122.820 -0.106 0.000 1.859 591 A HA -0.132 4.188 4.320 0.000 0.000 0.217 591 A C 2.687 180.260 177.584 -0.018 0.000 1.198 591 A CA 2.351 54.350 52.037 -0.064 0.000 0.629 591 A CB -1.262 17.712 19.000 -0.042 0.000 0.830 591 A HN 0.509 nan 8.150 nan 0.000 0.446 592 V N -2.501 117.417 119.914 0.006 0.000 2.515 592 V HA 0.008 4.128 4.120 0.000 0.000 0.250 592 V C 2.523 178.655 176.094 0.064 0.000 1.058 592 V CA 1.804 64.133 62.300 0.049 0.000 1.064 592 V CB -1.499 30.363 31.823 0.065 0.000 0.675 592 V HN 0.563 nan 8.190 nan 0.000 0.461 593 A N 0.146 123.010 122.820 0.074 0.000 1.969 593 A HA -0.008 4.312 4.320 0.000 0.000 0.218 593 A C 2.247 179.880 177.584 0.082 0.000 1.169 593 A CA 2.081 54.190 52.037 0.121 0.000 0.635 593 A CB -0.525 18.638 19.000 0.272 0.000 0.810 593 A HN 0.547 nan 8.150 nan 0.000 0.445 594 M N -0.753 118.870 119.600 0.038 0.000 2.319 594 M HA -0.076 4.405 4.480 0.000 0.000 0.265 594 M C 1.745 178.057 176.300 0.020 0.000 1.068 594 M CA 0.864 56.170 55.300 0.012 0.000 1.118 594 M CB -0.198 32.358 32.600 -0.072 0.000 1.395 594 M HN 0.347 nan 8.290 nan 0.000 0.435 595 E N 0.224 120.440 120.200 0.027 0.000 2.150 595 E HA -0.108 4.242 4.350 0.000 0.000 0.193 595 E C 1.967 178.587 176.600 0.034 0.000 0.985 595 E CA 1.681 58.100 56.400 0.031 0.000 0.814 595 E CB -0.171 29.556 29.700 0.045 0.000 0.752 595 E HN 0.507 nan 8.360 nan 0.000 0.466 596 S N -1.041 114.688 115.700 0.049 0.000 2.556 596 S HA 0.259 4.729 4.470 0.000 0.000 0.216 596 S C 1.436 176.080 174.600 0.074 0.000 0.970 596 S CA 0.447 58.682 58.200 0.059 0.000 0.912 596 S CB 0.492 63.738 63.200 0.077 0.000 0.790 596 S HN 0.257 nan 8.310 nan 0.000 0.504 597 G N 0.743 109.580 108.800 0.062 0.000 2.198 597 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 597 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 597 G C 0.660 175.604 174.900 0.073 0.000 1.042 597 G CA 0.075 45.218 45.100 0.070 0.000 0.791 597 G HN 1.164 nan 8.290 nan 0.000 0.502 598 A N -1.141 121.662 122.820 -0.029 0.000 2.169 598 A HA 0.431 4.751 4.320 0.000 0.000 0.210 598 A C 1.509 178.670 177.584 -0.706 0.000 1.168 598 A CA 1.563 53.378 52.037 -0.370 0.000 0.813 598 A CB -0.142 18.761 19.000 -0.161 0.000 0.861 598 A HN 0.918 nan 8.150 nan 0.000 0.481 599 H N 0.614 119.469 119.070 -0.360 0.000 2.389 599 H HA -0.095 4.461 4.556 0.000 0.000 0.299 599 H C 1.344 176.429 175.328 -0.405 0.000 1.081 599 H CA 2.021 57.895 56.048 -0.289 0.000 1.345 599 H CB 0.105 29.829 29.762 -0.063 0.000 1.393 599 H HN 0.347 nan 8.280 nan 0.000 0.520 600 D N -0.190 119.973 120.400 -0.395 0.000 2.103 600 D HA -0.147 4.493 4.640 0.000 0.000 0.199 600 D C 2.130 178.157 176.300 -0.455 0.000 0.978 600 D CA 1.469 55.251 54.000 -0.363 0.000 0.829 600 D CB -0.522 40.202 40.800 -0.127 0.000 0.981 600 D HN 0.609 nan 8.370 nan 0.000 0.464 601 F N 0.251 119.947 119.950 -0.422 0.000 2.325 601 F HA 0.101 4.628 4.527 0.000 0.000 0.299 601 F C 2.095 177.229 175.800 -1.111 0.000 1.090 601 F CA 0.409 58.044 58.000 -0.609 0.000 1.392 601 F CB -0.598 38.151 39.000 -0.418 0.000 1.053 601 F HN -0.166 nan 8.300 nan 0.000 0.521 602 I N 0.565 120.281 120.570 -1.423 0.000 2.252 602 I HA -0.236 3.934 4.170 0.000 0.000 0.245 602 I C 2.426 177.969 176.117 -0.958 0.000 1.102 602 I CA 1.297 61.808 61.300 -1.315 0.000 1.385 602 I CB -0.590 36.539 38.000 -1.452 0.000 1.064 602 I HN 0.175 nan 8.210 nan 0.000 0.414 603 S N 0.755 115.948 115.700 -0.845 0.000 2.399 603 S HA -0.129 4.341 4.470 0.000 0.000 0.231 603 S C 2.073 176.435 174.600 -0.397 0.000 1.022 603 S CA 1.282 59.154 58.200 -0.545 0.000 0.983 603 S CB -0.599 62.278 63.200 -0.537 0.000 0.803 603 S HN 0.657 nan 8.310 nan 0.000 0.480 604 G N 0.803 109.300 108.800 -0.504 0.000 2.471 604 G HA2 -0.009 3.951 3.960 0.000 0.000 0.219 604 G HA3 -0.009 3.951 3.960 0.000 0.000 0.219 604 G C 0.244 175.010 174.900 -0.223 0.000 1.125 604 G CA 0.178 45.063 45.100 -0.358 0.000 0.775 604 G HN 0.322 nan 8.290 nan 0.000 0.548 605 F N 0.569 120.454 119.950 -0.108 0.000 2.450 605 F HA 0.345 4.873 4.527 0.000 0.000 0.339 605 F C -0.741 175.037 175.800 -0.037 0.000 1.146 605 F CA -2.836 55.134 58.000 -0.050 0.000 1.267 605 F CB 0.208 39.187 39.000 -0.035 0.000 1.178 605 F HN -0.153 nan 8.300 nan 0.000 0.585 606 P HA -0.197 nan 4.420 nan 0.000 0.215 606 P C 0.813 178.165 177.300 0.088 0.000 1.163 606 P CA 1.823 64.987 63.100 0.108 0.000 0.894 606 P CB 0.185 31.940 31.700 0.091 0.000 0.791 607 Q N -1.278 118.589 119.800 0.112 0.000 2.204 607 Q HA 0.269 4.609 4.340 0.000 0.000 0.209 607 Q C 1.333 177.401 176.000 0.114 0.000 0.861 607 Q CA 0.519 56.382 55.803 0.099 0.000 0.971 607 Q CB 0.218 29.014 28.738 0.096 0.000 1.095 607 Q HN 0.217 nan 8.270 nan 0.000 0.486 608 G N 1.400 110.251 108.800 0.085 0.000 2.591 608 G HA2 -0.417 3.543 3.960 0.000 0.000 0.298 608 G HA3 -0.417 3.543 3.960 0.000 0.000 0.298 608 G C 0.567 175.474 174.900 0.011 0.000 1.195 608 G CA 0.590 45.677 45.100 -0.022 0.000 0.989 608 G HN 0.383 nan 8.290 nan 0.000 0.551 609 Y N 1.558 121.915 120.300 0.094 0.000 2.439 609 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 609 Y C 2.747 178.784 175.900 0.228 0.000 1.130 609 Y CA 1.512 59.720 58.100 0.180 0.000 1.254 609 Y CB 0.101 38.632 38.460 0.119 0.000 1.000 609 Y HN 0.360 nan 8.280 nan 0.000 0.554 610 D N -0.575 119.998 120.400 0.287 0.000 2.347 610 D HA -0.040 4.600 4.640 0.000 0.000 0.215 610 D C 0.380 176.771 176.300 0.153 0.000 0.976 610 D CA 0.594 54.706 54.000 0.188 0.000 0.884 610 D CB -0.214 40.666 40.800 0.132 0.000 0.915 610 D HN 0.175 nan 8.370 nan 0.000 0.526 611 T N 2.391 117.074 114.554 0.216 0.000 2.888 611 T HA 0.015 4.365 4.350 0.000 0.000 0.301 611 T C 0.603 175.320 174.700 0.028 0.000 1.001 611 T CA -0.144 62.053 62.100 0.161 0.000 1.147 611 T CB 1.421 70.443 68.868 0.257 0.000 0.931 611 T HN -0.062 nan 8.240 nan 0.000 0.541 612 E N 1.921 122.055 120.200 -0.109 0.000 2.383 612 E HA 0.134 4.484 4.350 0.000 0.000 0.264 612 E C -0.097 176.207 176.600 -0.495 0.000 1.050 612 E CA -0.265 55.963 56.400 -0.287 0.000 0.896 612 E CB 0.977 30.540 29.700 -0.229 0.000 0.982 612 E HN 0.313 nan 8.360 nan 0.000 0.424 613 V N 2.277 121.737 119.914 -0.757 0.000 2.446 613 V HA 0.302 4.422 4.120 0.000 0.000 0.276 613 V C 1.352 176.865 176.094 -0.969 0.000 1.030 613 V CA 1.352 63.123 62.300 -0.882 0.000 1.033 613 V CB 0.320 31.614 31.823 -0.882 0.000 0.993 613 V HN 1.005 nan 8.190 nan 0.000 0.477 614 G N 4.376 112.895 108.800 -0.469 0.000 2.284 614 G HA2 -0.160 3.800 3.960 0.000 0.000 0.201 614 G HA3 -0.160 3.800 3.960 0.000 0.000 0.201 614 G C 0.243 175.098 174.900 -0.074 0.000 0.998 614 G CA 0.007 45.039 45.100 -0.114 0.000 0.651 614 G HN 0.655 nan 8.290 nan 0.000 0.489 615 E N 1.249 121.349 120.200 -0.165 0.000 2.723 615 E HA 0.261 4.611 4.350 0.000 0.000 0.219 615 E C 1.590 178.116 176.600 -0.123 0.000 1.060 615 E CA 0.501 56.841 56.400 -0.099 0.000 1.291 615 E CB 0.351 30.001 29.700 -0.083 0.000 1.265 615 E HN 0.520 nan 8.360 nan 0.000 0.438 616 T N -3.913 110.530 114.554 -0.185 0.000 3.040 616 T HA 0.269 4.619 4.350 0.000 0.000 0.252 616 T C 1.545 176.211 174.700 -0.056 0.000 1.064 616 T CA 0.650 62.571 62.100 -0.299 0.000 1.110 616 T CB 0.638 69.093 68.868 -0.690 0.000 0.921 616 T HN 0.304 nan 8.240 nan 0.000 0.480 617 G N 1.000 109.788 108.800 -0.020 0.000 2.612 617 G HA2 0.112 4.072 3.960 0.000 0.000 0.200 617 G HA3 0.112 4.072 3.960 0.000 0.000 0.200 617 G C 0.106 175.025 174.900 0.031 0.000 1.053 617 G CA 0.279 45.397 45.100 0.029 0.000 0.707 617 G HN 1.051 nan 8.290 nan 0.000 0.497 618 N N -0.797 117.924 118.700 0.035 0.000 2.525 618 N HA 0.902 5.642 4.740 0.000 0.000 0.270 618 N C -0.081 175.448 175.510 0.032 0.000 1.321 618 N CA 1.087 54.158 53.050 0.035 0.000 0.797 618 N CB 0.465 38.978 38.487 0.044 0.000 1.529 618 N HN 1.613 nan 8.380 nan 0.000 0.491 619 Q N 0.537 120.356 119.800 0.031 0.000 2.311 619 Q HA 0.545 4.885 4.340 0.000 0.000 0.272 619 Q C 0.381 176.399 176.000 0.031 0.000 1.012 619 Q CA -0.157 55.667 55.803 0.035 0.000 0.891 619 Q CB -0.528 28.226 28.738 0.026 0.000 1.201 619 Q HN 0.731 nan 8.270 nan 0.000 0.391 620 L N 1.862 123.111 121.223 0.044 0.000 2.456 620 L HA 0.449 4.789 4.340 0.000 0.000 0.272 620 L C 1.157 178.022 176.870 -0.008 0.000 1.189 620 L CA -0.210 54.646 54.840 0.027 0.000 0.846 620 L CB 0.840 42.951 42.059 0.086 0.000 1.111 620 L HN 0.955 nan 8.230 nan 0.000 0.475 621 A N 3.120 125.902 122.820 -0.064 0.000 2.327 621 A HA 0.286 4.606 4.320 0.000 0.000 0.255 621 A C 1.182 178.743 177.584 -0.038 0.000 1.099 621 A CA -0.507 51.495 52.037 -0.057 0.000 0.801 621 A CB 0.555 19.501 19.000 -0.090 0.000 1.062 621 A HN 0.582 nan 8.150 nan 0.000 0.496 622 V N 1.310 121.211 119.914 -0.022 0.000 2.427 622 V HA -0.156 3.964 4.120 0.000 0.000 0.248 622 V C 2.686 178.779 176.094 -0.001 0.000 1.051 622 V CA 2.480 64.778 62.300 -0.003 0.000 1.048 622 V CB -1.437 30.384 31.823 -0.002 0.000 0.666 622 V HN 1.060 nan 8.190 nan 0.000 0.456 623 G N -0.971 107.817 108.800 -0.021 0.000 2.422 623 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 623 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 623 G C 1.505 176.404 174.900 -0.001 0.000 1.146 623 G CA 0.663 45.758 45.100 -0.010 0.000 0.769 623 G HN 0.541 nan 8.290 nan 0.000 0.547 624 Q N -0.143 119.597 119.800 -0.099 0.000 2.079 624 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 624 Q C 2.821 178.903 176.000 0.136 0.000 0.974 624 Q CA 0.937 56.625 55.803 -0.192 0.000 0.840 624 Q CB -0.109 28.238 28.738 -0.651 0.000 0.898 624 Q HN 0.406 nan 8.270 nan 0.000 0.430 625 R N 0.526 121.087 120.500 0.102 0.000 2.075 625 R HA -0.127 4.213 4.340 0.000 0.000 0.232 625 R C 2.283 178.669 176.300 0.142 0.000 1.126 625 R CA 1.246 57.438 56.100 0.154 0.000 0.963 625 R CB -0.094 30.265 30.300 0.098 0.000 0.858 625 R HN 0.307 nan 8.270 nan 0.000 0.435 626 Q N 0.073 119.934 119.800 0.101 0.000 2.084 626 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 626 Q C 2.247 178.316 176.000 0.116 0.000 0.978 626 Q CA 1.560 57.415 55.803 0.086 0.000 0.844 626 Q CB -0.145 28.625 28.738 0.054 0.000 0.898 626 Q HN 0.388 nan 8.270 nan 0.000 0.426 627 A N 0.197 123.115 122.820 0.163 0.000 1.933 627 A HA -0.143 4.177 4.320 0.000 0.000 0.218 627 A C 2.280 179.983 177.584 0.198 0.000 1.175 627 A CA 1.364 53.516 52.037 0.192 0.000 0.628 627 A CB -0.559 18.619 19.000 0.296 0.000 0.814 627 A HN 0.216 nan 8.150 nan 0.000 0.444 628 V N -0.363 119.706 119.914 0.259 0.000 2.323 628 V HA -0.170 3.950 4.120 0.000 0.000 0.244 628 V C 3.022 179.225 176.094 0.181 0.000 1.041 628 V CA 1.763 64.216 62.300 0.256 0.000 1.025 628 V CB -1.202 30.846 31.823 0.376 0.000 0.656 628 V HN 0.585 nan 8.190 nan 0.000 0.451 629 A N -0.430 122.475 122.820 0.142 0.000 2.019 629 A HA -0.123 4.197 4.320 0.000 0.000 0.219 629 A C 2.216 179.846 177.584 0.076 0.000 1.164 629 A CA 1.556 53.644 52.037 0.084 0.000 0.644 629 A CB -0.488 18.546 19.000 0.056 0.000 0.805 629 A HN 0.509 nan 8.150 nan 0.000 0.449 630 L N -1.062 120.211 121.223 0.084 0.000 2.072 630 L HA -0.138 4.202 4.340 0.000 0.000 0.205 630 L C 3.089 180.011 176.870 0.087 0.000 1.079 630 L CA 0.907 55.788 54.840 0.067 0.000 0.752 630 L CB -0.480 41.611 42.059 0.054 0.000 0.906 630 L HN 0.426 nan 8.230 nan 0.000 0.436 631 A N 0.038 122.922 122.820 0.108 0.000 1.940 631 A HA -0.263 4.057 4.320 0.000 0.000 0.219 631 A C 2.423 180.078 177.584 0.118 0.000 1.176 631 A CA 1.795 53.902 52.037 0.117 0.000 0.631 631 A CB -0.612 18.471 19.000 0.138 0.000 0.814 631 A HN 0.353 nan 8.150 nan 0.000 0.446 632 R N -0.364 120.207 120.500 0.119 0.000 2.091 632 R HA -0.131 4.209 4.340 0.000 0.000 0.238 632 R C 2.287 178.651 176.300 0.106 0.000 1.136 632 R CA 1.533 57.704 56.100 0.118 0.000 0.959 632 R CB -0.413 29.950 30.300 0.104 0.000 0.856 632 R HN 0.446 nan 8.270 nan 0.000 0.437 633 A N 1.031 123.911 122.820 0.099 0.000 1.898 633 A HA -0.100 4.220 4.320 0.000 0.000 0.216 633 A C 2.228 179.924 177.584 0.187 0.000 1.181 633 A CA 1.088 53.193 52.037 0.113 0.000 0.620 633 A CB -0.458 18.597 19.000 0.091 0.000 0.819 633 A HN 0.334 nan 8.150 nan 0.000 0.442 634 L N -0.909 120.434 121.223 0.200 0.000 2.056 634 L HA -0.077 4.263 4.340 0.000 0.000 0.207 634 L C 2.484 179.467 176.870 0.188 0.000 1.078 634 L CA 1.284 56.303 54.840 0.298 0.000 0.749 634 L CB -0.353 41.847 42.059 0.235 0.000 0.901 634 L HN 0.455 nan 8.230 nan 0.000 0.433 635 I N -0.335 120.304 120.570 0.115 0.000 2.614 635 I HA -0.250 3.921 4.170 0.000 0.000 0.258 635 I C 2.701 178.834 176.117 0.026 0.000 1.189 635 I CA 0.840 62.176 61.300 0.059 0.000 1.462 635 I CB -0.049 37.982 38.000 0.053 0.000 1.092 635 I HN 0.209 nan 8.210 nan 0.000 0.442 636 R N 1.831 122.352 120.500 0.035 0.000 2.189 636 R HA -0.101 4.240 4.340 0.000 0.000 0.218 636 R C 0.156 176.415 176.300 -0.069 0.000 1.074 636 R CA 0.525 56.620 56.100 -0.009 0.000 0.991 636 R CB 0.110 30.406 30.300 -0.006 0.000 0.883 636 R HN 0.220 nan 8.270 nan 0.000 0.457 637 K N 0.312 120.656 120.400 -0.094 0.000 3.244 637 K HA -0.118 4.202 4.320 0.000 0.000 0.270 637 K C -2.433 174.017 176.600 -0.251 0.000 1.016 637 K CA 0.301 56.441 56.287 -0.245 0.000 0.754 637 K CB -1.128 31.239 32.500 -0.221 0.000 1.326 637 K HN 0.366 nan 8.250 nan 0.000 0.465 638 P HA 0.098 nan 4.420 nan 0.000 0.276 638 P C 0.158 177.371 177.300 -0.145 0.000 1.252 638 P CA -0.365 62.657 63.100 -0.130 0.000 0.802 638 P CB 1.186 32.874 31.700 -0.019 0.000 1.035 639 R N 0.454 120.885 120.500 -0.116 0.000 2.112 639 R HA 0.163 4.503 4.340 0.000 0.000 0.216 639 R C 0.328 176.638 176.300 0.017 0.000 1.080 639 R CA 0.773 56.829 56.100 -0.073 0.000 0.996 639 R CB -0.817 29.429 30.300 -0.090 0.000 0.902 639 R HN 0.380 nan 8.270 nan 0.000 0.449 640 L N 1.341 122.572 121.223 0.014 0.000 2.319 640 L HA 0.467 4.807 4.340 0.000 0.000 0.281 640 L C -1.664 175.261 176.870 0.091 0.000 1.005 640 L CA -1.015 53.859 54.840 0.057 0.000 0.828 640 L CB 1.550 43.617 42.059 0.013 0.000 1.227 640 L HN 0.020 nan 8.230 nan 0.000 0.415 641 L N 6.753 128.064 121.223 0.146 0.000 2.287 641 L HA 0.603 4.943 4.340 0.000 0.000 0.287 641 L C -0.907 175.991 176.870 0.046 0.000 1.022 641 L CA -0.006 54.903 54.840 0.116 0.000 0.814 641 L CB 1.005 43.141 42.059 0.128 0.000 1.217 641 L HN 0.538 nan 8.230 nan 0.000 0.420 642 I N 6.584 127.174 120.570 0.032 0.000 2.339 642 I HA 0.319 4.489 4.170 0.000 0.000 0.290 642 I C -0.741 175.378 176.117 0.004 0.000 0.994 642 I CA -0.447 60.866 61.300 0.021 0.000 1.191 642 I CB 1.232 39.254 38.000 0.036 0.000 1.343 642 I HN 0.437 nan 8.210 nan 0.000 0.458 643 L N 5.819 127.035 121.223 -0.013 0.000 2.337 643 L HA 0.320 4.661 4.340 0.000 0.000 0.269 643 L C -0.433 176.426 176.870 -0.018 0.000 1.018 643 L CA -0.423 54.405 54.840 -0.020 0.000 0.876 643 L CB 1.028 43.064 42.059 -0.040 0.000 1.236 643 L HN 0.514 nan 8.230 nan 0.000 0.436 644 D N 4.450 124.847 120.400 -0.005 0.000 2.517 644 D HA 0.051 4.691 4.640 0.000 0.000 0.220 644 D C 0.576 176.872 176.300 -0.007 0.000 1.158 644 D CA 0.156 54.153 54.000 -0.005 0.000 0.992 644 D CB 0.085 40.893 40.800 0.014 0.000 1.058 644 D HN 0.394 nan 8.370 nan 0.000 0.516 645 N N 2.069 120.757 118.700 -0.019 0.000 2.735 645 N HA -0.238 4.502 4.740 0.000 0.000 0.248 645 N C 0.586 176.090 175.510 -0.009 0.000 1.083 645 N CA 0.752 53.791 53.050 -0.017 0.000 0.703 645 N CB -0.774 37.703 38.487 -0.016 0.000 1.005 645 N HN 0.509 nan 8.380 nan 0.000 0.550 646 A N -0.491 122.323 122.820 -0.010 0.000 2.119 646 A HA -0.004 4.316 4.320 0.000 0.000 0.216 646 A C 1.700 179.284 177.584 0.001 0.000 1.152 646 A CA 1.713 53.750 52.037 -0.001 0.000 0.708 646 A CB 0.001 18.999 19.000 -0.003 0.000 0.805 646 A HN 0.504 nan 8.150 nan 0.000 0.460 647 T N -2.937 111.613 114.554 -0.008 0.000 3.266 647 T HA 0.221 4.571 4.350 0.000 0.000 0.278 647 T C 1.278 175.973 174.700 -0.007 0.000 1.010 647 T CA 0.568 62.665 62.100 -0.005 0.000 0.909 647 T CB -0.182 68.677 68.868 -0.016 0.000 1.122 647 T HN 0.405 nan 8.240 nan 0.000 0.536 648 S N 1.627 117.323 115.700 -0.007 0.000 2.357 648 S HA 0.111 4.581 4.470 0.000 0.000 0.221 648 S C 2.242 176.837 174.600 -0.008 0.000 1.031 648 S CA 0.574 58.768 58.200 -0.010 0.000 0.982 648 S CB -0.745 62.448 63.200 -0.010 0.000 0.853 648 S HN 0.661 nan 8.310 nan 0.000 0.458 649 A N 0.907 123.725 122.820 -0.004 0.000 2.218 649 A HA 0.480 4.800 4.320 0.000 0.000 0.209 649 A C 0.966 178.548 177.584 -0.003 0.000 1.168 649 A CA -0.270 51.764 52.037 -0.005 0.000 0.804 649 A CB -0.494 18.502 19.000 -0.005 0.000 0.834 649 A HN 0.520 nan 8.150 nan 0.000 0.482 650 L N 0.220 121.446 121.223 0.004 0.000 2.482 650 L HA 0.064 4.404 4.340 0.000 0.000 0.273 650 L C 0.440 177.312 176.870 0.003 0.000 1.228 650 L CA -0.429 54.417 54.840 0.011 0.000 0.827 650 L CB 0.166 42.235 42.059 0.017 0.000 1.099 650 L HN 0.252 nan 8.230 nan 0.000 0.494 651 D N 0.382 120.788 120.400 0.009 0.000 2.443 651 D HA 0.102 4.742 4.640 0.000 0.000 0.239 651 D C 0.796 177.094 176.300 -0.003 0.000 1.136 651 D CA 0.629 54.631 54.000 0.003 0.000 0.879 651 D CB 1.483 42.289 40.800 0.010 0.000 1.195 651 D HN 0.553 nan 8.370 nan 0.000 0.443 652 A N 3.177 125.992 122.820 -0.009 0.000 1.948 652 A HA -0.103 4.217 4.320 0.000 0.000 0.220 652 A C 2.042 179.617 177.584 -0.016 0.000 1.177 652 A CA 2.074 54.103 52.037 -0.015 0.000 0.636 652 A CB -1.063 17.927 19.000 -0.017 0.000 0.815 652 A HN 0.678 nan 8.150 nan 0.000 0.449 653 G N -0.245 108.548 108.800 -0.011 0.000 2.404 653 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 653 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 653 G C 1.350 176.245 174.900 -0.009 0.000 1.174 653 G CA 0.898 45.991 45.100 -0.011 0.000 0.780 653 G HN 0.542 nan 8.290 nan 0.000 0.537 654 N N 0.558 119.259 118.700 0.000 0.000 2.309 654 N HA -0.063 4.677 4.740 0.000 0.000 0.182 654 N C 2.301 177.809 175.510 -0.004 0.000 1.018 654 N CA 0.702 53.755 53.050 0.006 0.000 0.876 654 N CB -0.280 38.222 38.487 0.024 0.000 0.972 654 N HN 0.490 nan 8.380 nan 0.000 0.434 655 Q N 0.375 120.169 119.800 -0.010 0.000 2.061 655 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 655 Q C 1.993 177.974 176.000 -0.032 0.000 0.984 655 Q CA 1.046 56.837 55.803 -0.021 0.000 0.846 655 Q CB -0.101 28.623 28.738 -0.023 0.000 0.902 655 Q HN 0.369 nan 8.270 nan 0.000 0.421 656 L N -0.281 120.921 121.223 -0.034 0.000 2.240 656 L HA -0.072 4.269 4.340 0.000 0.000 0.211 656 L C 2.376 179.222 176.870 -0.041 0.000 1.106 656 L CA 0.579 55.391 54.840 -0.046 0.000 0.793 656 L CB -0.235 41.794 42.059 -0.051 0.000 0.927 656 L HN 0.125 nan 8.230 nan 0.000 0.446 657 R N -0.402 120.082 120.500 -0.027 0.000 2.092 657 R HA -0.103 4.237 4.340 0.000 0.000 0.231 657 R C 2.261 178.547 176.300 -0.022 0.000 1.119 657 R CA 1.041 57.130 56.100 -0.018 0.000 0.970 657 R CB -0.321 29.974 30.300 -0.007 0.000 0.864 657 R HN 0.166 nan 8.270 nan 0.000 0.440 658 V N 0.971 120.866 119.914 -0.031 0.000 2.307 658 V HA -0.234 3.886 4.120 0.000 0.000 0.245 658 V C 2.214 178.256 176.094 -0.086 0.000 1.045 658 V CA 1.684 63.951 62.300 -0.054 0.000 1.024 658 V CB -0.418 31.374 31.823 -0.052 0.000 0.651 658 V HN 0.348 nan 8.190 nan 0.000 0.449 659 Q N -0.582 119.176 119.800 -0.070 0.000 2.224 659 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 659 Q C 2.442 178.430 176.000 -0.020 0.000 0.970 659 Q CA 1.258 57.024 55.803 -0.061 0.000 0.865 659 Q CB -0.160 28.547 28.738 -0.052 0.000 0.922 659 Q HN 0.523 nan 8.270 nan 0.000 0.445 660 R N 0.533 121.017 120.500 -0.026 0.000 2.073 660 R HA -0.179 4.161 4.340 0.000 0.000 0.234 660 R C 2.227 178.556 176.300 0.048 0.000 1.134 660 R CA 1.049 57.151 56.100 0.004 0.000 0.952 660 R CB -0.232 30.059 30.300 -0.016 0.000 0.850 660 R HN 0.204 nan 8.270 nan 0.000 0.433 661 L N 1.127 122.357 121.223 0.011 0.000 2.012 661 L HA -0.152 4.188 4.340 0.000 0.000 0.210 661 L C 1.996 178.863 176.870 -0.006 0.000 1.073 661 L CA 1.740 56.596 54.840 0.027 0.000 0.748 661 L CB -0.426 41.637 42.059 0.006 0.000 0.891 661 L HN 0.251 nan 8.230 nan 0.000 0.431 662 L N -2.080 119.041 121.223 -0.169 0.000 2.201 662 L HA -0.226 4.115 4.340 0.000 0.000 0.212 662 L C 2.347 179.228 176.870 0.019 0.000 1.105 662 L CA 1.379 56.029 54.840 -0.317 0.000 0.775 662 L CB -0.590 41.210 42.059 -0.431 0.000 0.913 662 L HN 0.362 nan 8.230 nan 0.000 0.440 663 Y N 0.256 120.551 120.300 -0.008 0.000 2.262 663 Y HA -0.079 4.471 4.550 0.000 0.000 0.295 663 Y C 2.610 178.580 175.900 0.117 0.000 1.121 663 Y CA 1.071 59.221 58.100 0.084 0.000 1.144 663 Y CB 0.450 38.900 38.460 -0.017 0.000 1.043 663 Y HN 0.029 nan 8.280 nan 0.000 0.528 664 E N 0.115 120.497 120.200 0.303 0.000 2.250 664 E HA 0.017 4.367 4.350 0.000 0.000 0.192 664 E C 0.890 177.586 176.600 0.160 0.000 0.986 664 E CA 0.677 57.217 56.400 0.233 0.000 0.849 664 E CB -0.311 29.493 29.700 0.174 0.000 0.797 664 E HN 0.325 nan 8.360 nan 0.000 0.482 665 S N 2.062 117.865 115.700 0.171 0.000 2.576 665 S HA 0.141 4.611 4.470 0.000 0.000 0.276 665 S C -1.543 173.149 174.600 0.153 0.000 1.339 665 S CA -1.074 57.226 58.200 0.167 0.000 1.039 665 S CB 1.590 64.930 63.200 0.232 0.000 0.902 665 S HN -0.158 nan 8.310 nan 0.000 0.516 666 P HA -0.085 nan 4.420 nan 0.000 0.222 666 P C 1.330 178.645 177.300 0.026 0.000 1.153 666 P CA 0.881 64.014 63.100 0.055 0.000 0.798 666 P CB -0.017 31.701 31.700 0.030 0.000 0.796 667 E N -0.304 119.900 120.200 0.006 0.000 2.150 667 E HA -0.177 4.173 4.350 0.000 0.000 0.193 667 E C 1.375 177.850 176.600 -0.209 0.000 0.985 667 E CA 1.000 57.323 56.400 -0.129 0.000 0.814 667 E CB -1.153 28.423 29.700 -0.206 0.000 0.752 667 E HN 0.334 nan 8.360 nan 0.000 0.466 668 W N 1.099 122.394 121.300 -0.008 0.000 3.139 668 W HA 0.379 5.039 4.660 0.000 0.000 0.260 668 W C 2.314 178.814 176.519 -0.032 0.000 1.312 668 W CA 0.337 57.675 57.345 -0.012 0.000 1.606 668 W CB 0.255 29.718 29.460 0.005 0.000 1.118 668 W HN 0.161 nan 8.180 nan 0.000 0.675 669 A N 0.025 122.923 122.820 0.129 0.000 2.172 669 A HA -0.134 4.186 4.320 0.000 0.000 0.216 669 A C 1.844 179.432 177.584 0.005 0.000 1.154 669 A CA 1.753 53.815 52.037 0.041 0.000 0.701 669 A CB -0.672 18.340 19.000 0.020 0.000 0.789 669 A HN 0.167 nan 8.150 nan 0.000 0.465 670 S N -1.548 114.151 115.700 -0.000 0.000 2.593 670 S HA 0.428 4.898 4.470 0.000 0.000 0.236 670 S C 0.351 174.946 174.600 -0.009 0.000 0.991 670 S CA -0.684 57.505 58.200 -0.018 0.000 0.963 670 S CB 0.178 63.352 63.200 -0.042 0.000 0.865 670 S HN 0.471 nan 8.310 nan 0.000 0.488 671 R N 0.624 121.151 120.500 0.045 0.000 2.803 671 R HA 0.603 4.944 4.340 0.000 0.000 0.276 671 R C -1.024 175.377 176.300 0.167 0.000 0.978 671 R CA -0.520 55.637 56.100 0.094 0.000 0.939 671 R CB 1.613 31.969 30.300 0.094 0.000 1.179 671 R HN 0.094 nan 8.270 nan 0.000 0.472 672 T N 1.505 116.146 114.554 0.144 0.000 2.845 672 T HA 0.383 4.734 4.350 0.000 0.000 0.288 672 T C -0.543 174.248 174.700 0.151 0.000 0.980 672 T CA -0.460 61.713 62.100 0.121 0.000 1.071 672 T CB 1.219 70.134 68.868 0.080 0.000 0.941 672 T HN 0.118 nan 8.240 nan 0.000 0.487 673 V N 4.385 124.360 119.914 0.102 0.000 2.482 673 V HA 0.409 4.529 4.120 0.000 0.000 0.295 673 V C -0.797 175.316 176.094 0.031 0.000 1.026 673 V CA -0.883 61.447 62.300 0.049 0.000 0.856 673 V CB 1.692 33.502 31.823 -0.022 0.000 1.001 673 V HN 0.675 nan 8.190 nan 0.000 0.424 674 L N 6.461 127.693 121.223 0.016 0.000 2.262 674 L HA 0.631 4.971 4.340 0.000 0.000 0.288 674 L C -0.730 176.122 176.870 -0.031 0.000 1.035 674 L CA -0.264 54.571 54.840 -0.008 0.000 0.820 674 L CB 1.236 43.293 42.059 -0.004 0.000 1.204 674 L HN 0.642 nan 8.230 nan 0.000 0.424 675 L N 7.082 128.281 121.223 -0.039 0.000 2.321 675 L HA 0.525 4.865 4.340 0.000 0.000 0.272 675 L C -0.648 176.185 176.870 -0.062 0.000 1.050 675 L CA 0.044 54.856 54.840 -0.045 0.000 0.893 675 L CB 0.292 42.331 42.059 -0.032 0.000 1.272 675 L HN 0.513 nan 8.230 nan 0.000 0.435 676 I N 4.100 124.632 120.570 -0.065 0.000 2.396 676 I HA 0.380 4.551 4.170 0.000 0.000 0.289 676 I C 0.411 176.490 176.117 -0.064 0.000 1.056 676 I CA 0.086 61.339 61.300 -0.078 0.000 1.365 676 I CB 1.037 38.995 38.000 -0.071 0.000 1.407 676 I HN 0.595 nan 8.210 nan 0.000 0.509 677 T N 4.403 118.912 114.554 -0.074 0.000 2.957 677 T HA 0.222 4.573 4.350 0.000 0.000 0.336 677 T C -0.235 174.423 174.700 -0.071 0.000 1.462 677 T CA -0.510 61.555 62.100 -0.059 0.000 1.073 677 T CB 1.645 70.488 68.868 -0.043 0.000 1.319 677 T HN 0.672 nan 8.240 nan 0.000 0.485 678 Q N 1.161 120.925 119.800 -0.059 0.000 2.282 678 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 678 Q C 0.345 176.323 176.000 -0.037 0.000 0.878 678 Q CA -0.084 55.682 55.803 -0.061 0.000 0.944 678 Q CB 0.789 29.493 28.738 -0.056 0.000 1.100 678 Q HN 0.526 nan 8.270 nan 0.000 0.509 679 Q N 1.131 120.913 119.800 -0.028 0.000 2.322 679 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 679 Q C 0.552 176.548 176.000 -0.007 0.000 0.960 679 Q CA -0.180 55.611 55.803 -0.020 0.000 0.934 679 Q CB 0.856 29.580 28.738 -0.023 0.000 1.200 679 Q HN 0.343 nan 8.270 nan 0.000 0.435 680 L N 2.164 123.386 121.223 -0.002 0.000 2.093 680 L HA -0.170 4.170 4.340 0.000 0.000 0.208 680 L C 2.331 179.211 176.870 0.015 0.000 1.085 680 L CA 1.272 56.127 54.840 0.025 0.000 0.755 680 L CB -0.416 41.642 42.059 -0.002 0.000 0.904 680 L HN 0.701 nan 8.230 nan 0.000 0.435 681 S N 0.028 115.718 115.700 -0.018 0.000 2.419 681 S HA -0.137 4.333 4.470 0.000 0.000 0.233 681 S C 1.869 176.438 174.600 -0.052 0.000 1.016 681 S CA 0.944 59.118 58.200 -0.044 0.000 0.974 681 S CB -0.532 62.642 63.200 -0.044 0.000 0.786 681 S HN 0.381 nan 8.310 nan 0.000 0.492 682 L N 0.911 122.113 121.223 -0.034 0.000 2.102 682 L HA 0.157 4.497 4.340 0.000 0.000 0.202 682 L C 3.176 180.030 176.870 -0.026 0.000 1.076 682 L CA 0.991 55.809 54.840 -0.037 0.000 0.761 682 L CB -0.882 41.158 42.059 -0.031 0.000 0.921 682 L HN 0.434 nan 8.230 nan 0.000 0.444 683 A N 0.937 123.762 122.820 0.008 0.000 1.972 683 A HA -0.214 4.106 4.320 0.000 0.000 0.219 683 A C 2.145 179.755 177.584 0.043 0.000 1.169 683 A CA 1.650 53.710 52.037 0.038 0.000 0.635 683 A CB -0.521 18.540 19.000 0.101 0.000 0.810 683 A HN 0.634 nan 8.150 nan 0.000 0.446 684 E N -0.177 120.040 120.200 0.028 0.000 2.268 684 E HA -0.144 4.206 4.350 0.000 0.000 0.195 684 E C 1.573 178.089 176.600 -0.139 0.000 0.995 684 E CA 0.734 57.096 56.400 -0.064 0.000 0.836 684 E CB -0.248 29.260 29.700 -0.320 0.000 0.763 684 E HN 0.591 nan 8.360 nan 0.000 0.491 685 R N 0.788 121.210 120.500 -0.130 0.000 2.310 685 R HA 0.271 4.611 4.340 0.000 0.000 0.202 685 R C 0.471 176.697 176.300 -0.123 0.000 0.933 685 R CA 0.220 56.202 56.100 -0.196 0.000 1.054 685 R CB 0.421 30.591 30.300 -0.217 0.000 0.985 685 R HN 0.111 nan 8.270 nan 0.000 0.489 686 A N 0.137 122.957 122.820 -0.000 0.000 2.332 686 A HA 0.118 4.438 4.320 0.000 0.000 0.258 686 A C 0.175 177.864 177.584 0.175 0.000 1.087 686 A CA -0.331 51.779 52.037 0.122 0.000 0.802 686 A CB 0.350 19.404 19.000 0.090 0.000 1.042 686 A HN 0.278 nan 8.150 nan 0.000 0.489 687 H N -0.778 118.460 119.070 0.279 0.000 2.387 687 H HA -0.004 4.553 4.556 0.000 0.000 0.299 687 H C 0.342 175.792 175.328 0.203 0.000 1.090 687 H CA 2.550 58.731 56.048 0.221 0.000 1.332 687 H CB 0.006 29.818 29.762 0.084 0.000 1.386 687 H HN 0.793 nan 8.280 nan 0.000 0.516 688 H N -1.211 117.961 119.070 0.169 0.000 2.954 688 H HA 0.405 4.961 4.556 0.000 0.000 0.361 688 H C -1.517 173.824 175.328 0.022 0.000 1.122 688 H CA -0.703 55.395 56.048 0.084 0.000 1.217 688 H CB 0.848 30.670 29.762 0.101 0.000 1.776 688 H HN -0.035 nan 8.280 nan 0.000 0.533 689 I N 5.884 126.174 120.570 -0.466 0.000 2.433 689 I HA 0.282 4.452 4.170 0.000 0.000 0.292 689 I C -0.710 175.169 176.117 -0.396 0.000 1.001 689 I CA -0.785 60.312 61.300 -0.339 0.000 1.119 689 I CB 1.724 39.524 38.000 -0.334 0.000 1.289 689 I HN 0.353 nan 8.210 nan 0.000 0.438 690 L N 6.126 127.209 121.223 -0.234 0.000 2.298 690 L HA 0.417 4.758 4.340 0.000 0.000 0.284 690 L C -0.808 176.008 176.870 -0.090 0.000 1.013 690 L CA -0.496 54.241 54.840 -0.171 0.000 0.824 690 L CB 1.405 43.307 42.059 -0.262 0.000 1.221 690 L HN 0.436 nan 8.230 nan 0.000 0.418 691 F N 4.472 124.359 119.950 -0.105 0.000 2.404 691 F HA 0.399 4.926 4.527 0.000 0.000 0.358 691 F C -0.285 175.493 175.800 -0.038 0.000 1.120 691 F CA -0.508 57.471 58.000 -0.036 0.000 1.144 691 F CB 1.080 40.093 39.000 0.022 0.000 1.133 691 F HN 0.256 nan 8.300 nan 0.000 0.495 692 L N 6.989 128.153 121.223 -0.099 0.000 2.292 692 L HA 0.477 4.817 4.340 0.000 0.000 0.284 692 L C -0.913 176.021 176.870 0.107 0.000 1.065 692 L CA -0.167 54.670 54.840 -0.005 0.000 0.806 692 L CB 0.820 42.814 42.059 -0.108 0.000 1.175 692 L HN 0.655 nan 8.230 nan 0.000 0.431 693 K N 3.585 124.084 120.400 0.165 0.000 2.565 693 K HA 0.272 4.592 4.320 0.000 0.000 0.251 693 K C -0.896 175.771 176.600 0.111 0.000 0.956 693 K CA -0.422 55.969 56.287 0.174 0.000 0.809 693 K CB 1.111 33.761 32.500 0.250 0.000 1.267 693 K HN 0.592 nan 8.250 nan 0.000 0.438 694 E N 1.880 122.132 120.200 0.088 0.000 2.389 694 E HA -0.225 4.126 4.350 0.000 0.000 0.243 694 E C 0.345 176.990 176.600 0.074 0.000 1.154 694 E CA 1.441 57.883 56.400 0.071 0.000 0.723 694 E CB -1.668 28.070 29.700 0.064 0.000 1.261 694 E HN 1.171 nan 8.360 nan 0.000 0.390 695 G N -0.463 108.383 108.800 0.077 0.000 2.153 695 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 695 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 695 G C 0.172 175.132 174.900 0.100 0.000 0.994 695 G CA 1.271 46.423 45.100 0.087 0.000 0.698 695 G HN 1.295 nan 8.290 nan 0.000 0.521 696 S N -2.417 113.340 115.700 0.097 0.000 2.596 696 S HA 0.694 5.165 4.470 0.000 0.000 0.270 696 S C -0.526 174.139 174.600 0.109 0.000 1.155 696 S CA -0.378 57.889 58.200 0.111 0.000 0.827 696 S CB 2.255 65.517 63.200 0.104 0.000 1.130 696 S HN 1.166 nan 8.310 nan 0.000 0.467 697 V N 1.917 121.902 119.914 0.119 0.000 2.479 697 V HA 0.130 4.250 4.120 0.000 0.000 0.281 697 V C 1.653 177.818 176.094 0.118 0.000 1.031 697 V CA -0.184 62.184 62.300 0.113 0.000 1.038 697 V CB 0.360 32.254 31.823 0.118 0.000 0.981 697 V HN 1.179 nan 8.190 nan 0.000 0.478 698 c N 4.257 122.946 118.600 0.149 0.000 2.466 698 c HA 0.079 4.649 4.570 0.000 0.000 0.278 698 c C 1.052 175.173 174.090 0.051 0.000 1.288 698 c CA 1.222 57.607 56.329 0.093 0.000 1.722 698 c CB -0.919 41.634 42.510 0.072 0.000 2.017 698 c HN 1.028 nan 8.230 nan 0.000 0.488 699 E N -0.328 119.914 120.200 0.070 0.000 2.432 699 E HA 0.492 4.842 4.350 0.000 0.000 0.279 699 E C -1.842 174.775 176.600 0.029 0.000 1.099 699 E CA -0.718 55.703 56.400 0.034 0.000 0.859 699 E CB 0.803 30.495 29.700 -0.013 0.000 1.402 699 E HN 0.651 nan 8.360 nan 0.000 0.451 700 Q N -0.083 119.712 119.800 -0.009 0.000 2.575 700 Q HA 0.785 5.126 4.340 0.000 0.000 0.290 700 Q C -0.435 175.487 176.000 -0.130 0.000 0.963 700 Q CA -0.777 54.961 55.803 -0.108 0.000 0.783 700 Q CB 2.393 31.112 28.738 -0.031 0.000 1.467 700 Q HN 1.090 nan 8.270 nan 0.000 0.402 701 G N 0.318 108.904 108.800 -0.357 0.000 2.352 701 G HA2 0.302 4.262 3.960 0.000 0.000 0.283 701 G HA3 0.302 4.262 3.960 0.000 0.000 0.283 701 G C -0.749 174.020 174.900 -0.218 0.000 1.308 701 G CA -0.250 44.753 45.100 -0.163 0.000 0.892 701 G HN 1.090 nan 8.290 nan 0.000 0.504 702 T N -2.705 111.815 114.554 -0.058 0.000 2.788 702 T HA 0.392 4.742 4.350 0.000 0.000 0.287 702 T C 1.368 176.004 174.700 -0.106 0.000 1.007 702 T CA 1.049 63.131 62.100 -0.031 0.000 1.005 702 T CB 1.259 70.157 68.868 0.051 0.000 1.012 702 T HN 1.120 nan 8.240 nan 0.000 0.530 703 H N 0.664 119.652 119.070 -0.137 0.000 2.289 703 H HA -0.072 4.484 4.556 0.000 0.000 0.296 703 H C 1.747 177.062 175.328 -0.022 0.000 1.091 703 H CA 2.285 58.261 56.048 -0.119 0.000 1.274 703 H CB -0.534 29.227 29.762 -0.002 0.000 1.364 703 H HN 0.534 nan 8.280 nan 0.000 0.490 704 L N -0.169 121.001 121.223 -0.088 0.000 2.217 704 L HA -0.125 4.215 4.340 0.000 0.000 0.211 704 L C 2.685 179.500 176.870 -0.091 0.000 1.107 704 L CA 1.103 55.873 54.840 -0.115 0.000 0.783 704 L CB -0.436 41.632 42.059 0.014 0.000 0.919 704 L HN 0.433 nan 8.230 nan 0.000 0.442 705 Q N 0.061 119.818 119.800 -0.070 0.000 2.084 705 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 705 Q C 2.353 178.312 176.000 -0.070 0.000 0.978 705 Q CA 1.305 57.076 55.803 -0.053 0.000 0.844 705 Q CB -0.041 28.677 28.738 -0.034 0.000 0.898 705 Q HN 0.525 nan 8.270 nan 0.000 0.426 706 L N -0.304 120.848 121.223 -0.119 0.000 2.156 706 L HA -0.099 4.241 4.340 0.000 0.000 0.208 706 L C 2.180 179.058 176.870 0.014 0.000 1.095 706 L CA 0.406 55.202 54.840 -0.074 0.000 0.770 706 L CB -0.244 41.702 42.059 -0.189 0.000 0.914 706 L HN 0.326 nan 8.230 nan 0.000 0.439 707 M N -0.568 119.020 119.600 -0.020 0.000 2.476 707 M HA -0.129 4.351 4.480 0.000 0.000 0.262 707 M C 1.965 178.243 176.300 -0.035 0.000 1.079 707 M CA 1.133 56.415 55.300 -0.029 0.000 1.104 707 M CB -0.777 31.751 32.600 -0.120 0.000 1.409 707 M HN 0.321 nan 8.290 nan 0.000 0.467 708 E N 0.788 120.965 120.200 -0.037 0.000 2.015 708 E HA -0.206 4.144 4.350 0.000 0.000 0.191 708 E C 1.967 178.555 176.600 -0.020 0.000 0.991 708 E CA 1.445 57.829 56.400 -0.026 0.000 0.802 708 E CB 0.287 29.974 29.700 -0.022 0.000 0.759 708 E HN 0.352 nan 8.360 nan 0.000 0.447 709 R N -0.592 119.896 120.500 -0.019 0.000 2.048 709 R HA 0.221 4.561 4.340 0.000 0.000 0.224 709 R C 0.460 176.747 176.300 -0.022 0.000 1.163 709 R CA 0.949 57.038 56.100 -0.018 0.000 0.956 709 R CB -0.074 30.216 30.300 -0.017 0.000 0.849 709 R HN 0.261 nan 8.270 nan 0.000 0.435 710 G N -0.999 107.786 108.800 -0.025 0.000 3.353 710 G HA2 0.328 4.288 3.960 0.000 0.000 0.682 710 G HA3 0.328 4.288 3.960 0.000 0.000 0.682 710 G C -0.216 174.654 174.900 -0.051 0.000 1.192 710 G CA -0.559 44.521 45.100 -0.035 0.000 1.111 710 G HN 0.609 nan 8.290 nan 0.000 0.493 711 G N -0.541 108.215 108.800 -0.073 0.000 3.008 711 G HA2 0.474 4.434 3.960 0.000 0.000 0.148 711 G HA3 0.474 4.434 3.960 0.000 0.000 0.148 711 G C 1.334 176.110 174.900 -0.206 0.000 1.184 711 G CA 0.867 45.898 45.100 -0.116 0.000 1.087 711 G HN 1.222 nan 8.290 nan 0.000 0.602 712 c N -0.498 117.891 118.600 -0.352 0.000 2.432 712 c HA 0.005 4.575 4.570 0.000 0.000 0.277 712 c C 2.276 175.867 174.090 -0.832 0.000 1.249 712 c CA 1.534 57.419 56.329 -0.741 0.000 1.725 712 c CB -1.086 40.690 42.510 -1.224 0.000 2.028 712 c HN 0.506 nan 8.230 nan 0.000 0.477 713 Y N 1.393 121.307 120.300 -0.645 0.000 2.184 713 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 713 Y C 2.788 178.640 175.900 -0.081 0.000 1.129 713 Y CA 1.871 59.860 58.100 -0.186 0.000 1.144 713 Y CB -0.522 37.931 38.460 -0.013 0.000 0.995 713 Y HN 0.150 nan 8.280 nan 0.000 0.513 714 R N -0.477 119.974 120.500 -0.081 0.000 2.081 714 R HA -0.142 4.198 4.340 0.000 0.000 0.235 714 R C 2.317 178.529 176.300 -0.147 0.000 1.131 714 R CA 1.667 57.694 56.100 -0.121 0.000 0.960 714 R CB -0.365 29.905 30.300 -0.050 0.000 0.856 714 R HN 0.290 nan 8.270 nan 0.000 0.436 715 S N 0.627 116.245 115.700 -0.136 0.000 2.383 715 S HA -0.193 4.277 4.470 0.000 0.000 0.229 715 S C 1.746 176.290 174.600 -0.094 0.000 1.030 715 S CA 1.558 59.695 58.200 -0.105 0.000 1.002 715 S CB -0.159 62.980 63.200 -0.102 0.000 0.829 715 S HN 0.388 nan 8.310 nan 0.000 0.467 716 M N 0.955 120.491 119.600 -0.107 0.000 2.132 716 M HA -0.076 4.404 4.480 0.000 0.000 0.263 716 M C 1.865 178.093 176.300 -0.120 0.000 1.065 716 M CA 1.307 56.572 55.300 -0.059 0.000 1.122 716 M CB -0.188 32.447 32.600 0.057 0.000 1.365 716 M HN 0.150 nan 8.290 nan 0.000 0.411 717 V N 0.748 120.525 119.914 -0.228 0.000 2.307 717 V HA -0.259 3.861 4.120 0.000 0.000 0.245 717 V C 1.982 178.014 176.094 -0.104 0.000 1.045 717 V CA 2.098 64.278 62.300 -0.200 0.000 1.024 717 V CB -0.825 30.834 31.823 -0.273 0.000 0.651 717 V HN 0.522 nan 8.190 nan 0.000 0.449 718 E N 0.174 120.317 120.200 -0.094 0.000 2.106 718 E HA -0.153 4.197 4.350 0.000 0.000 0.192 718 E C 2.294 178.867 176.600 -0.046 0.000 0.984 718 E CA 1.200 57.564 56.400 -0.059 0.000 0.806 718 E CB -0.291 29.377 29.700 -0.054 0.000 0.750 718 E HN 0.611 nan 8.360 nan 0.000 0.458 719 A N 1.758 124.549 122.820 -0.048 0.000 1.855 719 A HA 0.032 4.352 4.320 0.000 0.000 0.215 719 A C 1.748 179.314 177.584 -0.029 0.000 1.191 719 A CA 1.413 53.430 52.037 -0.033 0.000 0.613 719 A CB -1.147 17.837 19.000 -0.027 0.000 0.829 719 A HN 0.204 nan 8.150 nan 0.000 0.442 720 L N 0.000 121.202 121.223 -0.035 0.000 2.949 720 L HA 0.000 4.340 4.340 0.000 0.000 0.249 720 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 720 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 720 L HN 0.000 nan 8.230 nan 0.000 0.502