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 1hwi_1_D DATA FIRST_RESID 487 DATA SEQUENCE THERGVSIRR QLLSKKLSEP SSLQYLPYRD YNYSLVMGAC CENVIGYMPI DATA SEQUENCE PVGVAGPLCL DEKEFQVPMA TTEGCLVAST NRGCRAIGLG GGASSRVLAD DATA SEQUENCE GMTRGPVVRL PRACDSAEVK AWLETSEGFA VIKEAFDSTS RFARLQKLHT DATA SEQUENCE SIAGRNLYIR FQSRSGDAMG MNMISKGTEK ALSKLHEYFP EMQILAVSGN DATA SEQUENCE YCTDKKPAAI NWIEGRGKSV VCEAVIPAKV VREVLKTTTE AMIEVNINKN DATA SEQUENCE LVGSAMAGSI GGYNAHAANI VTAIYIACGQ DAAQNVGSSN CITLMEASGP DATA SEQUENCE TNEDLYISCT MPSIEIGTVG GGTNLLPQQA CLQMLGVQGA CKDNPGENAR DATA SEQUENCE QLARIVCGTV MAGELSLMAA LAAG 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 487 T HA 0.000 nan 4.350 nan 0.000 0.228 487 T C 0.000 174.665 174.700 -0.058 0.000 1.109 487 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 487 T CB 0.000 68.885 68.868 0.029 0.000 0.612 488 H N 1.055 120.174 119.070 0.082 0.000 2.389 488 H HA 0.009 4.564 4.556 -0.000 0.000 0.299 488 H C 2.156 177.519 175.328 0.059 0.000 1.081 488 H CA 1.741 57.837 56.048 0.080 0.000 1.345 488 H CB 0.412 30.271 29.762 0.162 0.000 1.393 488 H HN 0.704 nan 8.280 nan 0.000 0.520 489 E N 0.928 121.298 120.200 0.283 0.000 2.153 489 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 489 E C 2.253 178.962 176.600 0.182 0.000 0.988 489 E CA 0.719 57.281 56.400 0.270 0.000 0.811 489 E CB 0.116 29.986 29.700 0.284 0.000 0.746 489 E HN 0.340 nan 8.360 nan 0.000 0.466 490 R N -0.612 119.959 120.500 0.118 0.000 2.127 490 R HA -0.020 4.320 4.340 -0.000 0.000 0.217 490 R C 2.273 178.593 176.300 0.034 0.000 1.074 490 R CA 0.969 57.119 56.100 0.084 0.000 0.991 490 R CB -0.197 30.134 30.300 0.053 0.000 0.895 490 R HN 0.217 nan 8.270 nan 0.000 0.450 491 G N 0.050 108.853 108.800 0.005 0.000 2.422 491 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 491 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 491 G C 1.305 176.173 174.900 -0.054 0.000 1.146 491 G CA 0.762 45.844 45.100 -0.029 0.000 0.769 491 G HN 0.190 nan 8.290 nan 0.000 0.547 492 V N 0.661 120.525 119.914 -0.082 0.000 2.427 492 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 492 V C 2.988 179.006 176.094 -0.126 0.000 1.051 492 V CA 2.043 64.254 62.300 -0.148 0.000 1.048 492 V CB -0.119 31.530 31.823 -0.291 0.000 0.666 492 V HN 0.471 nan 8.190 nan 0.000 0.456 493 S N -0.259 115.424 115.700 -0.029 0.000 2.356 493 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 493 S C 1.922 176.464 174.600 -0.097 0.000 1.032 493 S CA 1.623 59.783 58.200 -0.066 0.000 1.005 493 S CB -0.276 63.001 63.200 0.129 0.000 0.867 493 S HN 0.521 nan 8.310 nan 0.000 0.449 494 I N 0.870 121.408 120.570 -0.053 0.000 2.202 494 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 494 I C 2.766 178.841 176.117 -0.070 0.000 1.091 494 I CA 1.335 62.604 61.300 -0.051 0.000 1.368 494 I CB -0.378 37.603 38.000 -0.033 0.000 1.058 494 I HN 0.292 nan 8.210 nan 0.000 0.410 495 R N 1.244 121.697 120.500 -0.080 0.000 2.117 495 R HA -0.185 4.154 4.340 -0.000 0.000 0.243 495 R C 2.400 178.640 176.300 -0.100 0.000 1.143 495 R CA 1.586 57.637 56.100 -0.081 0.000 0.968 495 R CB -0.115 30.136 30.300 -0.082 0.000 0.863 495 R HN 0.246 nan 8.270 nan 0.000 0.444 496 R N -0.313 120.098 120.500 -0.148 0.000 2.092 496 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 496 R C 2.436 178.659 176.300 -0.128 0.000 1.119 496 R CA 1.733 57.729 56.100 -0.173 0.000 0.970 496 R CB -0.112 30.006 30.300 -0.304 0.000 0.864 496 R HN 0.418 nan 8.270 nan 0.000 0.440 497 Q N 0.321 120.055 119.800 -0.109 0.000 2.083 497 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 497 Q C 2.185 178.151 176.000 -0.057 0.000 0.969 497 Q CA 1.050 56.808 55.803 -0.075 0.000 0.838 497 Q CB 0.018 28.721 28.738 -0.059 0.000 0.900 497 Q HN 0.340 nan 8.270 nan 0.000 0.436 498 L N 0.243 121.433 121.223 -0.054 0.000 2.046 498 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 498 L C 2.389 179.234 176.870 -0.041 0.000 1.077 498 L CA 0.600 55.415 54.840 -0.042 0.000 0.747 498 L CB -0.446 41.590 42.059 -0.039 0.000 0.896 498 L HN 0.271 nan 8.230 nan 0.000 0.432 499 L N -0.558 120.634 121.223 -0.051 0.000 2.056 499 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 499 L C 2.739 179.583 176.870 -0.043 0.000 1.078 499 L CA 1.861 56.673 54.840 -0.046 0.000 0.749 499 L CB -0.626 41.400 42.059 -0.056 0.000 0.901 499 L HN 0.148 nan 8.230 nan 0.000 0.433 500 S N -0.489 115.181 115.700 -0.051 0.000 2.392 500 S HA -0.296 4.174 4.470 -0.000 0.000 0.232 500 S C 2.006 176.587 174.600 -0.031 0.000 1.041 500 S CA 1.920 60.094 58.200 -0.044 0.000 1.026 500 S CB -0.334 62.836 63.200 -0.051 0.000 0.845 500 S HN 0.623 nan 8.310 nan 0.000 0.465 501 K N 0.194 120.577 120.400 -0.029 0.000 2.288 501 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 501 K C 1.811 178.400 176.600 -0.018 0.000 1.048 501 K CA 0.907 57.181 56.287 -0.021 0.000 0.956 501 K CB -0.021 32.467 32.500 -0.020 0.000 0.746 501 K HN 0.381 nan 8.250 nan 0.000 0.461 502 K N 0.493 120.881 120.400 -0.020 0.000 2.404 502 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 502 K C 0.184 176.775 176.600 -0.015 0.000 1.023 502 K CA 0.084 56.361 56.287 -0.016 0.000 1.094 502 K CB 0.266 32.755 32.500 -0.017 0.000 0.841 502 K HN 0.034 nan 8.250 nan 0.000 0.523 503 L N 0.768 121.981 121.223 -0.016 0.000 2.343 503 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 503 L C 1.523 178.387 176.870 -0.010 0.000 1.056 503 L CA -0.403 54.429 54.840 -0.014 0.000 0.804 503 L CB 1.663 43.713 42.059 -0.016 0.000 1.203 503 L HN 0.042 nan 8.230 nan 0.000 0.440 504 S N -0.002 115.693 115.700 -0.008 0.000 2.496 504 S HA 0.023 4.492 4.470 -0.000 0.000 0.224 504 S C 0.546 175.144 174.600 -0.004 0.000 0.996 504 S CA 0.234 58.431 58.200 -0.005 0.000 0.927 504 S CB -0.055 63.142 63.200 -0.005 0.000 0.774 504 S HN 0.709 nan 8.310 nan 0.000 0.524 505 E N 1.950 122.149 120.200 -0.003 0.000 3.108 505 E HA 0.234 4.584 4.350 -0.000 0.000 0.228 505 E C -2.224 174.376 176.600 -0.000 0.000 1.176 505 E CA -1.871 54.529 56.400 0.001 0.000 0.881 505 E CB 1.546 31.249 29.700 0.005 0.000 1.354 505 E HN 0.316 nan 8.360 nan 0.000 0.400 506 P HA -0.184 nan 4.420 nan 0.000 0.225 506 P C 1.231 178.525 177.300 -0.010 0.000 1.148 506 P CA 1.051 64.143 63.100 -0.012 0.000 0.779 506 P CB 0.280 31.971 31.700 -0.015 0.000 0.780 507 S N -0.494 115.208 115.700 0.004 0.000 2.607 507 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 507 S C 1.974 176.597 174.600 0.039 0.000 0.969 507 S CA 0.689 58.898 58.200 0.014 0.000 0.927 507 S CB -1.134 62.082 63.200 0.027 0.000 0.772 507 S HN 0.286 nan 8.310 nan 0.000 0.533 508 S N 2.054 117.774 115.700 0.034 0.000 2.383 508 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 508 S C 1.612 176.244 174.600 0.053 0.000 1.026 508 S CA 0.605 58.839 58.200 0.056 0.000 0.981 508 S CB -0.778 62.439 63.200 0.028 0.000 0.818 508 S HN 0.380 nan 8.310 nan 0.000 0.472 509 L N 1.950 123.174 121.223 0.001 0.000 2.447 509 L HA 0.029 4.369 4.340 -0.000 0.000 0.225 509 L C 2.655 179.496 176.870 -0.048 0.000 1.148 509 L CA 1.295 56.113 54.840 -0.037 0.000 0.808 509 L CB -1.233 40.776 42.059 -0.084 0.000 0.928 509 L HN 0.451 nan 8.230 nan 0.000 0.448 510 Q N -2.136 117.636 119.800 -0.046 0.000 2.224 510 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 510 Q C 1.266 177.095 176.000 -0.284 0.000 0.970 510 Q CA 1.370 57.080 55.803 -0.156 0.000 0.865 510 Q CB -0.056 28.561 28.738 -0.200 0.000 0.922 510 Q HN 0.525 nan 8.270 nan 0.000 0.445 511 Y N -0.677 119.615 120.300 -0.013 0.000 2.457 511 Y HA 0.136 4.685 4.550 -0.000 0.000 0.263 511 Y C 0.075 175.951 175.900 -0.040 0.000 1.164 511 Y CA -0.463 57.626 58.100 -0.018 0.000 1.274 511 Y CB 0.751 39.202 38.460 -0.015 0.000 1.097 511 Y HN 0.043 nan 8.280 nan 0.000 0.523 512 L N 2.764 124.007 121.223 0.033 0.000 2.255 512 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 512 L C -2.696 174.125 176.870 -0.082 0.000 1.046 512 L CA -2.373 52.444 54.840 -0.037 0.000 0.816 512 L CB 0.429 42.461 42.059 -0.045 0.000 1.197 512 L HN -0.199 nan 8.230 nan 0.000 0.427 513 P HA 0.157 nan 4.420 nan 0.000 0.269 513 P C -1.008 176.074 177.300 -0.363 0.000 1.215 513 P CA 0.397 63.267 63.100 -0.384 0.000 0.780 513 P CB 0.322 31.527 31.700 -0.826 0.000 0.898 514 Y N -1.525 118.636 120.300 -0.231 0.000 2.551 514 Y HA 0.333 4.882 4.550 -0.000 0.000 0.297 514 Y C 0.369 176.523 175.900 0.424 0.000 0.968 514 Y CA -0.629 57.573 58.100 0.169 0.000 1.039 514 Y CB -0.059 38.468 38.460 0.111 0.000 1.418 514 Y HN -0.020 nan 8.280 nan 0.000 0.589 515 R N 2.811 123.089 120.500 -0.370 0.000 2.641 515 R HA 0.104 4.444 4.340 -0.000 0.000 0.269 515 R C -0.517 175.829 176.300 0.076 0.000 1.074 515 R CA 0.609 56.539 56.100 -0.284 0.000 1.133 515 R CB -0.198 29.869 30.300 -0.389 0.000 1.029 515 R HN 0.474 nan 8.270 nan 0.000 0.488 516 D N 0.642 121.072 120.400 0.050 0.000 2.746 516 D HA -0.269 4.371 4.640 -0.000 0.000 0.241 516 D C -0.872 175.450 176.300 0.038 0.000 1.140 516 D CA 1.102 55.126 54.000 0.041 0.000 0.707 516 D CB -1.428 39.387 40.800 0.025 0.000 1.034 516 D HN 0.481 nan 8.370 nan 0.000 0.423 517 Y N 0.602 120.809 120.300 -0.155 0.000 2.470 517 Y HA 0.248 4.798 4.550 -0.000 0.000 0.341 517 Y C -0.339 175.274 175.900 -0.477 0.000 1.021 517 Y CA -1.289 56.563 58.100 -0.413 0.000 1.025 517 Y CB 1.055 39.132 38.460 -0.638 0.000 1.266 517 Y HN -0.001 nan 8.280 nan 0.000 0.448 518 N N 5.495 123.552 118.700 -1.072 0.000 2.671 518 N HA -0.026 4.714 4.740 -0.000 0.000 0.274 518 N C -0.329 174.855 175.510 -0.544 0.000 1.188 518 N CA 0.099 52.747 53.050 -0.670 0.000 1.065 518 N CB -0.147 37.991 38.487 -0.582 0.000 1.415 518 N HN 0.744 nan 8.380 nan 0.000 0.511 519 Y N 0.574 120.838 120.300 -0.060 0.000 2.578 519 Y HA -0.073 4.477 4.550 -0.000 0.000 0.297 519 Y C 2.112 177.854 175.900 -0.264 0.000 1.176 519 Y CA 0.007 58.111 58.100 0.007 0.000 1.315 519 Y CB 0.167 38.701 38.460 0.124 0.000 1.031 519 Y HN 0.439 nan 8.280 nan 0.000 0.524 520 S N 0.127 115.684 115.700 -0.240 0.000 2.368 520 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 520 S C 1.831 176.335 174.600 -0.161 0.000 1.029 520 S CA 1.069 59.070 58.200 -0.331 0.000 0.988 520 S CB -0.552 62.533 63.200 -0.191 0.000 0.838 520 S HN 0.464 nan 8.310 nan 0.000 0.462 521 L N 1.096 122.249 121.223 -0.117 0.000 2.240 521 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 521 L C 2.330 179.196 176.870 -0.007 0.000 1.106 521 L CA 0.415 55.215 54.840 -0.067 0.000 0.793 521 L CB -0.625 41.378 42.059 -0.093 0.000 0.927 521 L HN 0.195 nan 8.230 nan 0.000 0.446 522 V N -1.391 118.550 119.914 0.044 0.000 2.256 522 V HA -0.100 4.020 4.120 -0.000 0.000 0.240 522 V C 1.493 177.648 176.094 0.102 0.000 1.036 522 V CA 0.723 63.098 62.300 0.125 0.000 1.008 522 V CB -0.281 31.714 31.823 0.287 0.000 0.648 522 V HN 0.226 nan 8.190 nan 0.000 0.453 523 M N 0.783 120.446 119.600 0.105 0.000 2.261 523 M HA 0.159 4.638 4.480 -0.000 0.000 0.350 523 M C 1.320 177.658 176.300 0.064 0.000 1.343 523 M CA 1.264 56.619 55.300 0.091 0.000 1.003 523 M CB -0.878 31.795 32.600 0.121 0.000 1.848 523 M HN 0.654 nan 8.290 nan 0.000 0.456 524 G N 2.921 111.759 108.800 0.063 0.000 2.160 524 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.251 524 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.251 524 G C 0.455 175.377 174.900 0.037 0.000 1.008 524 G CA 0.605 45.734 45.100 0.049 0.000 0.724 524 G HN 1.179 nan 8.290 nan 0.000 0.514 525 A N -3.197 119.646 122.820 0.038 0.000 1.784 525 A HA 0.440 4.760 4.320 -0.000 0.000 0.185 525 A C 1.623 179.227 177.584 0.032 0.000 1.964 525 A CA 1.606 53.660 52.037 0.029 0.000 1.540 525 A CB -0.314 18.699 19.000 0.021 0.000 1.588 525 A HN 0.917 nan 8.150 nan 0.000 0.320 526 C N -1.207 118.121 119.300 0.046 0.000 2.735 526 C HA 0.593 5.053 4.460 -0.000 0.000 0.444 526 C C 0.705 175.728 174.990 0.056 0.000 1.331 526 C CA 0.309 59.357 59.018 0.050 0.000 2.225 526 C CB -0.013 27.763 27.740 0.059 0.000 2.917 526 C HN 0.712 nan 8.230 nan 0.000 0.567 527 C N 0.904 120.245 119.300 0.068 0.000 3.239 527 C HA 0.672 5.132 4.460 -0.000 0.000 0.317 527 C C -1.815 173.212 174.990 0.062 0.000 1.310 527 C CA -0.246 58.811 59.018 0.065 0.000 1.371 527 C CB 1.217 29.006 27.740 0.080 0.000 1.714 527 C HN 0.537 nan 8.230 nan 0.000 0.473 528 E N 1.526 121.754 120.200 0.046 0.000 2.359 528 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 528 E C -0.370 176.244 176.600 0.024 0.000 0.920 528 E CA -0.422 55.999 56.400 0.035 0.000 0.788 528 E CB 0.624 30.340 29.700 0.027 0.000 1.279 528 E HN 0.599 nan 8.360 nan 0.000 0.438 529 N N -0.537 118.170 118.700 0.012 0.000 2.716 529 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 529 N C -0.982 174.521 175.510 -0.011 0.000 1.033 529 N CA 0.450 53.498 53.050 -0.004 0.000 0.727 529 N CB -1.572 36.912 38.487 -0.004 0.000 0.950 529 N HN 0.196 nan 8.380 nan 0.000 0.541 530 V N 1.227 121.134 119.914 -0.012 0.000 2.529 530 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 530 V C 1.902 177.955 176.094 -0.068 0.000 1.028 530 V CA 0.392 62.682 62.300 -0.018 0.000 1.074 530 V CB 0.585 32.405 31.823 -0.005 0.000 0.958 530 V HN 0.408 nan 8.190 nan 0.000 0.481 531 I N 1.504 122.047 120.570 -0.045 0.000 4.147 531 I HA 0.764 4.934 4.170 -0.000 0.000 0.329 531 I C 0.664 176.747 176.117 -0.057 0.000 1.424 531 I CA 0.297 61.546 61.300 -0.086 0.000 1.127 531 I CB 0.485 38.435 38.000 -0.084 0.000 1.128 531 I HN 0.738 nan 8.210 nan 0.000 0.417 532 G N 1.542 110.376 108.800 0.057 0.000 2.334 532 G HA2 0.188 4.147 3.960 -0.000 0.000 0.249 532 G HA3 0.188 4.147 3.960 -0.000 0.000 0.249 532 G C -1.841 173.169 174.900 0.182 0.000 1.327 532 G CA -0.235 44.956 45.100 0.152 0.000 0.979 532 G HN 0.441 nan 8.290 nan 0.000 0.471 533 Y N -2.480 117.829 120.300 0.016 0.000 2.597 533 Y HA 0.869 5.419 4.550 -0.000 0.000 0.340 533 Y C -0.601 175.275 175.900 -0.041 0.000 1.097 533 Y CA -1.812 56.229 58.100 -0.098 0.000 1.037 533 Y CB 1.962 40.214 38.460 -0.347 0.000 1.305 533 Y HN 0.775 nan 8.280 nan 0.000 0.463 534 M N 3.860 123.551 119.600 0.152 0.000 2.114 534 M HA 0.612 5.092 4.480 -0.000 0.000 0.332 534 M C -3.027 173.369 176.300 0.160 0.000 1.014 534 M CA -2.736 52.621 55.300 0.095 0.000 0.956 534 M CB 0.995 33.629 32.600 0.057 0.000 1.551 534 M HN 0.504 nan 8.290 nan 0.000 0.427 535 P HA 0.374 nan 4.420 nan 0.000 0.287 535 P C -1.253 176.103 177.300 0.092 0.000 1.281 535 P CA -0.258 62.939 63.100 0.161 0.000 0.781 535 P CB 0.436 32.238 31.700 0.171 0.000 0.903 536 I N 4.971 125.587 120.570 0.076 0.000 2.362 536 I HA 0.298 4.467 4.170 -0.000 0.000 0.289 536 I C -2.144 174.002 176.117 0.049 0.000 0.994 536 I CA -2.979 58.353 61.300 0.054 0.000 1.158 536 I CB 1.031 39.059 38.000 0.048 0.000 1.315 536 I HN 0.157 nan 8.210 nan 0.000 0.451 537 P HA 0.100 nan 4.420 nan 0.000 0.264 537 P C -0.572 176.748 177.300 0.033 0.000 1.183 537 P CA 0.004 63.127 63.100 0.037 0.000 0.763 537 P CB 0.614 32.333 31.700 0.031 0.000 0.807 538 V N 3.304 123.237 119.914 0.031 0.000 2.409 538 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 538 V C 0.730 176.839 176.094 0.025 0.000 1.020 538 V CA -0.267 62.049 62.300 0.028 0.000 0.848 538 V CB 1.542 33.380 31.823 0.027 0.000 0.990 538 V HN 0.769 nan 8.190 nan 0.000 0.430 539 G N 3.098 111.913 108.800 0.024 0.000 2.568 539 G HA2 0.720 4.680 3.960 -0.000 0.000 0.313 539 G HA3 0.720 4.680 3.960 -0.000 0.000 0.313 539 G C -1.347 173.568 174.900 0.024 0.000 1.227 539 G CA -0.664 44.449 45.100 0.023 0.000 0.979 539 G HN 0.532 nan 8.290 nan 0.000 0.486 540 V N -0.011 119.917 119.914 0.024 0.000 2.540 540 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 540 V C 0.110 176.221 176.094 0.028 0.000 1.035 540 V CA -0.741 61.575 62.300 0.027 0.000 0.873 540 V CB 1.418 33.258 31.823 0.028 0.000 0.992 540 V HN 1.144 nan 8.190 nan 0.000 0.428 541 A N 3.048 125.887 122.820 0.032 0.000 2.331 541 A HA 1.042 5.362 4.320 -0.000 0.000 0.320 541 A C 0.174 177.783 177.584 0.042 0.000 1.138 541 A CA 0.146 52.202 52.037 0.032 0.000 0.790 541 A CB 1.514 20.530 19.000 0.028 0.000 1.206 541 A HN 1.783 nan 8.150 nan 0.000 0.470 542 G N 1.482 110.306 108.800 0.039 0.000 2.359 542 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 542 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 542 G C -3.397 171.524 174.900 0.035 0.000 1.300 542 G CA -0.389 44.739 45.100 0.048 0.000 0.888 542 G HN 0.732 nan 8.290 nan 0.000 0.541 543 P HA 0.455 nan 4.420 nan 0.000 0.275 543 P C -0.745 176.593 177.300 0.064 0.000 1.227 543 P CA -0.317 62.810 63.100 0.045 0.000 0.781 543 P CB 1.759 33.469 31.700 0.017 0.000 0.906 544 L N 4.495 125.785 121.223 0.112 0.000 2.259 544 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 544 L C -0.559 176.405 176.870 0.158 0.000 1.051 544 L CA -0.453 54.464 54.840 0.129 0.000 0.824 544 L CB -0.160 41.991 42.059 0.153 0.000 1.206 544 L HN 0.359 nan 8.230 nan 0.000 0.429 545 C N 6.320 125.676 119.300 0.094 0.000 2.383 545 C HA 0.498 4.958 4.460 -0.000 0.000 0.350 545 C C 0.034 175.086 174.990 0.103 0.000 1.173 545 C CA -0.615 58.448 59.018 0.075 0.000 1.645 545 C CB -1.194 26.568 27.740 0.037 0.000 2.221 545 C HN 0.686 nan 8.230 nan 0.000 0.528 546 L N 4.257 125.582 121.223 0.169 0.000 2.409 546 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 546 L C -0.150 176.825 176.870 0.174 0.000 0.980 546 L CA 0.516 55.462 54.840 0.177 0.000 0.826 546 L CB 0.954 43.148 42.059 0.226 0.000 1.268 546 L HN 0.661 nan 8.230 nan 0.000 0.407 547 D N 4.242 124.704 120.400 0.105 0.000 2.689 547 D HA -0.247 4.392 4.640 -0.000 0.000 0.237 547 D C 0.267 176.604 176.300 0.061 0.000 1.148 547 D CA 1.333 55.382 54.000 0.082 0.000 0.656 547 D CB -0.460 40.398 40.800 0.097 0.000 1.050 547 D HN 0.979 nan 8.370 nan 0.000 0.426 548 E N -2.529 117.695 120.200 0.039 0.000 3.413 548 E HA -0.256 4.094 4.350 -0.000 0.000 0.300 548 E C 0.149 176.731 176.600 -0.029 0.000 0.891 548 E CA 1.179 57.584 56.400 0.007 0.000 1.050 548 E CB -0.638 29.066 29.700 0.006 0.000 1.534 548 E HN 0.492 nan 8.360 nan 0.000 0.436 549 K N 0.223 120.597 120.400 -0.044 0.000 2.400 549 K HA 0.511 4.831 4.320 -0.000 0.000 0.246 549 K C -0.633 175.810 176.600 -0.261 0.000 0.995 549 K CA -0.686 55.478 56.287 -0.204 0.000 0.840 549 K CB 1.786 34.093 32.500 -0.322 0.000 1.293 549 K HN -0.038 nan 8.250 nan 0.000 0.445 550 E N 1.405 121.359 120.200 -0.410 0.000 2.187 550 E HA 0.356 4.706 4.350 -0.000 0.000 0.268 550 E C -1.300 175.023 176.600 -0.462 0.000 0.896 550 E CA -0.528 55.708 56.400 -0.273 0.000 0.766 550 E CB 1.288 30.904 29.700 -0.140 0.000 1.142 550 E HN 0.244 nan 8.360 nan 0.000 0.408 551 F N 1.227 121.178 119.950 0.002 0.000 2.546 551 F HA 0.285 4.812 4.527 -0.000 0.000 0.320 551 F C 0.269 176.071 175.800 0.003 0.000 1.076 551 F CA -1.014 56.987 58.000 0.002 0.000 0.928 551 F CB 1.740 40.742 39.000 0.002 0.000 1.189 551 F HN 0.118 nan 8.300 nan 0.000 0.465 552 Q N 2.867 122.783 119.800 0.194 0.000 2.400 552 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 552 Q C -0.905 175.162 176.000 0.112 0.000 1.008 552 Q CA -0.511 55.358 55.803 0.110 0.000 0.841 552 Q CB 1.945 30.722 28.738 0.066 0.000 1.220 552 Q HN 0.396 nan 8.270 nan 0.000 0.474 553 V N 5.526 125.493 119.914 0.088 0.000 2.406 553 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 553 V C -1.923 174.194 176.094 0.039 0.000 1.043 553 V CA -1.556 60.778 62.300 0.056 0.000 0.915 553 V CB 1.015 32.859 31.823 0.035 0.000 0.988 553 V HN 0.523 nan 8.190 nan 0.000 0.466 554 P HA 0.432 nan 4.420 nan 0.000 0.285 554 P C -1.019 176.297 177.300 0.027 0.000 1.259 554 P CA -0.451 62.667 63.100 0.029 0.000 0.794 554 P CB 1.154 32.870 31.700 0.027 0.000 0.940 555 M N 2.372 121.988 119.600 0.025 0.000 2.165 555 M HA 0.448 4.927 4.480 -0.000 0.000 0.283 555 M C -0.421 175.894 176.300 0.026 0.000 0.978 555 M CA -0.643 54.672 55.300 0.024 0.000 0.948 555 M CB 2.492 35.102 32.600 0.017 0.000 1.599 555 M HN 0.281 nan 8.290 nan 0.000 0.450 556 A N 2.575 125.413 122.820 0.030 0.000 2.279 556 A HA 0.732 5.052 4.320 -0.000 0.000 0.306 556 A C -0.161 177.440 177.584 0.028 0.000 1.300 556 A CA -0.160 51.896 52.037 0.032 0.000 0.925 556 A CB 0.472 19.495 19.000 0.038 0.000 1.152 556 A HN 0.744 nan 8.150 nan 0.000 0.544 557 T N 0.294 114.864 114.554 0.025 0.000 2.853 557 T HA 0.531 4.880 4.350 -0.000 0.000 0.311 557 T C 0.502 175.214 174.700 0.021 0.000 1.307 557 T CA 0.340 62.453 62.100 0.021 0.000 1.019 557 T CB 1.371 70.250 68.868 0.018 0.000 1.264 557 T HN 0.928 nan 8.240 nan 0.000 0.497 558 T N -0.621 113.944 114.554 0.018 0.000 3.132 558 T HA 0.376 4.726 4.350 -0.000 0.000 0.274 558 T C 0.250 174.958 174.700 0.013 0.000 1.011 558 T CA -0.317 61.792 62.100 0.016 0.000 0.899 558 T CB -0.012 68.865 68.868 0.014 0.000 1.089 558 T HN 0.567 nan 8.240 nan 0.000 0.543 559 E N 1.556 121.766 120.200 0.016 0.000 2.081 559 E HA 0.513 4.863 4.350 -0.000 0.000 0.281 559 E C 0.538 177.148 176.600 0.017 0.000 0.986 559 E CA -0.805 55.605 56.400 0.016 0.000 0.796 559 E CB 0.494 30.207 29.700 0.021 0.000 1.085 559 E HN 0.458 nan 8.360 nan 0.000 0.398 560 G N 2.610 111.417 108.800 0.012 0.000 2.414 560 G HA2 0.031 3.991 3.960 -0.000 0.000 0.236 560 G HA3 0.031 3.991 3.960 -0.000 0.000 0.236 560 G C 0.579 175.487 174.900 0.013 0.000 1.293 560 G CA 0.022 45.128 45.100 0.011 0.000 0.869 560 G HN 0.953 nan 8.290 nan 0.000 0.556 561 C N 0.918 120.226 119.300 0.014 0.000 5.082 561 C HA -0.194 4.266 4.460 -0.000 0.000 0.267 561 C C 2.335 177.342 174.990 0.029 0.000 1.720 561 C CA 0.614 59.641 59.018 0.016 0.000 1.665 561 C CB -2.129 25.615 27.740 0.007 0.000 2.220 561 C HN 0.875 nan 8.230 nan 0.000 0.596 562 L N 1.503 122.749 121.223 0.037 0.000 1.994 562 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 562 L C 2.295 179.196 176.870 0.051 0.000 1.071 562 L CA 2.674 57.550 54.840 0.061 0.000 0.745 562 L CB -0.650 41.443 42.059 0.057 0.000 0.892 562 L HN 0.309 nan 8.230 nan 0.000 0.431 563 V N 0.313 120.247 119.914 0.034 0.000 2.295 563 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 563 V C 2.832 178.943 176.094 0.029 0.000 1.049 563 V CA 1.663 63.980 62.300 0.029 0.000 1.024 563 V CB -1.512 30.326 31.823 0.024 0.000 0.648 563 V HN 0.623 nan 8.190 nan 0.000 0.447 564 A N -0.671 122.165 122.820 0.026 0.000 1.902 564 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 564 A C 2.566 180.165 177.584 0.026 0.000 1.181 564 A CA 2.294 54.345 52.037 0.022 0.000 0.623 564 A CB -0.836 18.175 19.000 0.017 0.000 0.818 564 A HN 0.474 nan 8.150 nan 0.000 0.443 565 S N -1.006 114.713 115.700 0.032 0.000 2.356 565 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 565 S C 2.079 176.708 174.600 0.049 0.000 1.032 565 S CA 2.218 60.441 58.200 0.038 0.000 1.005 565 S CB -0.604 62.623 63.200 0.045 0.000 0.867 565 S HN 0.630 nan 8.310 nan 0.000 0.449 566 T N 1.701 116.288 114.554 0.055 0.000 2.746 566 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 566 T C 1.730 176.449 174.700 0.033 0.000 1.039 566 T CA 1.561 63.689 62.100 0.046 0.000 1.142 566 T CB -0.673 68.214 68.868 0.031 0.000 0.866 566 T HN 0.506 nan 8.240 nan 0.000 0.444 567 N N 0.810 119.527 118.700 0.030 0.000 2.166 567 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 567 N C 1.927 177.451 175.510 0.024 0.000 1.019 567 N CA 0.998 54.063 53.050 0.026 0.000 0.856 567 N CB -0.109 38.392 38.487 0.024 0.000 0.993 567 N HN 0.287 nan 8.380 nan 0.000 0.426 568 R N -0.572 119.942 120.500 0.023 0.000 2.092 568 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 568 R C 2.071 178.383 176.300 0.020 0.000 1.119 568 R CA 1.493 57.605 56.100 0.019 0.000 0.970 568 R CB -0.562 29.749 30.300 0.017 0.000 0.864 568 R HN 0.311 nan 8.270 nan 0.000 0.440 569 G N 0.079 108.894 108.800 0.025 0.000 2.408 569 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 569 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 569 G C 1.516 176.428 174.900 0.019 0.000 1.150 569 G CA 0.875 45.989 45.100 0.023 0.000 0.776 569 G HN 0.414 nan 8.290 nan 0.000 0.542 570 C N -0.053 119.260 119.300 0.023 0.000 2.429 570 C HA 0.042 4.501 4.460 -0.000 0.000 0.277 570 C C 2.843 177.847 174.990 0.023 0.000 1.262 570 C CA 0.950 59.984 59.018 0.026 0.000 1.733 570 C CB -0.691 27.068 27.740 0.032 0.000 2.010 570 C HN 0.519 nan 8.230 nan 0.000 0.483 571 R N 1.867 122.378 120.500 0.020 0.000 2.083 571 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 571 R C 2.146 178.455 176.300 0.014 0.000 1.137 571 R CA 2.239 58.349 56.100 0.017 0.000 0.951 571 R CB -0.821 29.488 30.300 0.015 0.000 0.851 571 R HN 0.431 nan 8.270 nan 0.000 0.434 572 A N 0.396 123.224 122.820 0.013 0.000 1.902 572 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 572 A C 2.340 179.930 177.584 0.010 0.000 1.181 572 A CA 1.731 53.774 52.037 0.011 0.000 0.623 572 A CB -0.624 18.381 19.000 0.009 0.000 0.818 572 A HN 0.398 nan 8.150 nan 0.000 0.443 573 I N -0.456 120.120 120.570 0.011 0.000 2.226 573 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 573 I C 2.697 178.823 176.117 0.015 0.000 1.100 573 I CA 1.121 62.427 61.300 0.010 0.000 1.374 573 I CB -0.616 37.391 38.000 0.011 0.000 1.057 573 I HN 0.409 nan 8.210 nan 0.000 0.413 574 G N 0.952 109.762 108.800 0.018 0.000 2.418 574 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 574 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 574 G C 1.675 176.583 174.900 0.014 0.000 1.158 574 G CA 0.384 45.495 45.100 0.017 0.000 0.771 574 G HN 0.281 nan 8.290 nan 0.000 0.545 575 L N 0.772 122.003 121.223 0.013 0.000 2.362 575 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 575 L C 2.627 179.505 176.870 0.013 0.000 1.134 575 L CA 0.575 55.422 54.840 0.011 0.000 0.807 575 L CB -0.019 42.047 42.059 0.011 0.000 0.927 575 L HN 0.325 nan 8.230 nan 0.000 0.447 576 G N -1.612 107.196 108.800 0.014 0.000 3.189 576 G HA2 0.329 4.288 3.960 -0.000 0.000 0.225 576 G HA3 0.329 4.288 3.960 -0.000 0.000 0.225 576 G C 1.153 176.065 174.900 0.019 0.000 1.159 576 G CA 0.442 45.552 45.100 0.017 0.000 0.763 576 G HN 0.422 nan 8.290 nan 0.000 0.549 577 G N -1.468 107.343 108.800 0.017 0.000 2.176 577 G HA2 0.311 4.270 3.960 -0.000 0.000 0.232 577 G HA3 0.311 4.270 3.960 -0.000 0.000 0.232 577 G C 0.893 175.805 174.900 0.021 0.000 0.986 577 G CA 0.479 45.590 45.100 0.019 0.000 0.643 577 G HN 2.115 nan 8.290 nan 0.000 0.522 578 G N -1.227 107.586 108.800 0.022 0.000 2.712 578 G HA2 0.495 4.455 3.960 -0.000 0.000 0.683 578 G HA3 0.495 4.455 3.960 -0.000 0.000 0.683 578 G C 0.031 174.947 174.900 0.026 0.000 1.320 578 G CA 0.787 45.903 45.100 0.027 0.000 0.847 578 G HN 2.228 nan 8.290 nan 0.000 0.553 579 A N -0.267 122.572 122.820 0.032 0.000 2.330 579 A HA 0.967 5.287 4.320 -0.000 0.000 0.329 579 A C 0.326 177.932 177.584 0.035 0.000 1.135 579 A CA 0.457 52.508 52.037 0.023 0.000 0.817 579 A CB 1.701 20.710 19.000 0.014 0.000 1.269 579 A HN 1.896 nan 8.150 nan 0.000 0.469 580 S N 0.134 115.852 115.700 0.030 0.000 2.513 580 S HA 0.792 5.262 4.470 -0.000 0.000 0.299 580 S C -0.262 174.354 174.600 0.027 0.000 1.087 580 S CA -0.290 57.932 58.200 0.036 0.000 1.012 580 S CB 1.565 64.790 63.200 0.042 0.000 1.044 580 S HN 1.385 nan 8.310 nan 0.000 0.485 581 S N 2.316 118.032 115.700 0.027 0.000 2.618 581 S HA 0.837 5.307 4.470 -0.000 0.000 0.277 581 S C -1.576 173.033 174.600 0.015 0.000 1.138 581 S CA -1.086 57.123 58.200 0.015 0.000 0.844 581 S CB 1.595 64.798 63.200 0.005 0.000 1.127 581 S HN 0.517 nan 8.310 nan 0.000 0.474 582 R N 0.613 121.117 120.500 0.007 0.000 2.626 582 R HA 0.524 4.864 4.340 -0.000 0.000 0.274 582 R C -1.681 174.616 176.300 -0.004 0.000 1.031 582 R CA -0.684 55.418 56.100 0.004 0.000 0.898 582 R CB 1.823 32.125 30.300 0.005 0.000 1.222 582 R HN 0.618 nan 8.270 nan 0.000 0.455 583 V N 4.798 124.709 119.914 -0.005 0.000 2.406 583 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 583 V C 1.471 177.557 176.094 -0.013 0.000 1.043 583 V CA -0.152 62.142 62.300 -0.010 0.000 0.915 583 V CB 1.194 33.013 31.823 -0.007 0.000 0.988 583 V HN 0.614 nan 8.190 nan 0.000 0.466 584 L N 3.966 125.176 121.223 -0.022 0.000 2.354 584 L HA 0.552 4.892 4.340 -0.000 0.000 0.212 584 L C 0.869 177.720 176.870 -0.032 0.000 1.091 584 L CA 0.719 55.541 54.840 -0.030 0.000 0.828 584 L CB -0.021 42.011 42.059 -0.044 0.000 0.973 584 L HN 0.726 nan 8.230 nan 0.000 0.461 585 A N -0.661 122.142 122.820 -0.028 0.000 2.608 585 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 585 A C -1.962 175.614 177.584 -0.014 0.000 1.066 585 A CA -0.416 51.606 52.037 -0.026 0.000 0.676 585 A CB 1.763 20.738 19.000 -0.041 0.000 1.277 585 A HN -0.042 nan 8.150 nan 0.000 0.413 586 D N -0.233 120.165 120.400 -0.005 0.000 2.763 586 D HA 0.568 5.208 4.640 -0.000 0.000 0.235 586 D C -0.545 175.766 176.300 0.018 0.000 1.334 586 D CA 0.866 54.870 54.000 0.007 0.000 0.950 586 D CB 1.529 42.335 40.800 0.010 0.000 1.433 586 D HN 1.525 nan 8.370 nan 0.000 0.580 587 G N 2.506 111.320 108.800 0.024 0.000 1.895 587 G HA2 0.370 4.330 3.960 -0.000 0.000 0.302 587 G HA3 0.370 4.330 3.960 -0.000 0.000 0.302 587 G C -0.937 173.994 174.900 0.052 0.000 1.691 587 G CA -0.903 44.222 45.100 0.041 0.000 0.929 587 G HN 0.373 nan 8.290 nan 0.000 0.629 588 M N 2.417 122.061 119.600 0.074 0.000 2.228 588 M HA 0.754 5.233 4.480 -0.000 0.000 0.326 588 M C 0.804 177.175 176.300 0.117 0.000 1.122 588 M CA -0.147 55.205 55.300 0.086 0.000 1.161 588 M CB 0.949 33.603 32.600 0.089 0.000 1.437 588 M HN 0.877 nan 8.290 nan 0.000 0.465 589 T N 1.380 116.006 114.554 0.120 0.000 2.901 589 T HA 0.885 5.234 4.350 -0.000 0.000 0.293 589 T C -1.077 173.732 174.700 0.182 0.000 1.084 589 T CA -1.018 61.177 62.100 0.160 0.000 1.008 589 T CB 1.693 70.630 68.868 0.114 0.000 1.170 589 T HN 0.752 nan 8.240 nan 0.000 0.509 590 R N -0.194 120.458 120.500 0.254 0.000 2.548 590 R HA 0.662 5.002 4.340 -0.000 0.000 0.280 590 R C -0.611 175.899 176.300 0.349 0.000 1.061 590 R CA -0.461 55.785 56.100 0.243 0.000 0.915 590 R CB 1.632 32.048 30.300 0.193 0.000 1.210 590 R HN 1.160 nan 8.270 nan 0.000 0.442 591 G N 5.462 114.453 108.800 0.319 0.000 3.678 591 G HA2 0.361 4.321 3.960 -0.000 0.000 0.344 591 G HA3 0.361 4.321 3.960 -0.000 0.000 0.344 591 G C -2.523 172.610 174.900 0.388 0.000 1.450 591 G CA -1.205 44.154 45.100 0.432 0.000 1.078 591 G HN 0.468 nan 8.290 nan 0.000 0.474 592 P HA 0.266 nan 4.420 nan 0.000 0.272 592 P C -0.356 177.005 177.300 0.102 0.000 1.240 592 P CA -0.321 62.899 63.100 0.200 0.000 0.791 592 P CB 2.370 34.176 31.700 0.177 0.000 0.978 593 V N 2.228 122.119 119.914 -0.038 0.000 2.487 593 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 593 V C -0.334 175.630 176.094 -0.217 0.000 1.028 593 V CA -0.743 61.361 62.300 -0.326 0.000 0.860 593 V CB 1.490 33.023 31.823 -0.482 0.000 0.991 593 V HN 0.480 nan 8.190 nan 0.000 0.427 594 V N 4.822 124.591 119.914 -0.242 0.000 3.046 594 V HA 0.876 4.996 4.120 -0.000 0.000 0.316 594 V C -0.759 175.235 176.094 -0.167 0.000 1.104 594 V CA -1.062 61.155 62.300 -0.139 0.000 1.006 594 V CB 2.179 33.965 31.823 -0.062 0.000 1.058 594 V HN 1.077 nan 8.190 nan 0.000 0.440 595 R N 2.257 122.696 120.500 -0.101 0.000 2.744 595 R HA 0.879 5.219 4.340 -0.000 0.000 0.279 595 R C -1.621 174.646 176.300 -0.055 0.000 0.977 595 R CA -0.776 55.271 56.100 -0.089 0.000 0.906 595 R CB 1.795 32.053 30.300 -0.071 0.000 1.197 595 R HN 0.657 nan 8.270 nan 0.000 0.463 596 L N 1.806 122.994 121.223 -0.059 0.000 2.304 596 L HA 0.534 4.873 4.340 -0.000 0.000 0.268 596 L C -1.724 175.131 176.870 -0.025 0.000 1.010 596 L CA -2.333 52.481 54.840 -0.042 0.000 0.813 596 L CB 2.117 44.132 42.059 -0.074 0.000 1.315 596 L HN 0.473 nan 8.230 nan 0.000 0.445 597 P HA -0.058 nan 4.420 nan 0.000 0.216 597 P C -0.650 176.645 177.300 -0.008 0.000 1.150 597 P CA 1.312 64.409 63.100 -0.005 0.000 0.837 597 P CB 0.295 31.996 31.700 0.003 0.000 0.786 598 R N -2.943 117.549 120.500 -0.014 0.000 2.836 598 R HA 0.645 4.985 4.340 -0.000 0.000 0.269 598 R C 0.744 177.031 176.300 -0.022 0.000 1.010 598 R CA -0.517 55.575 56.100 -0.013 0.000 0.930 598 R CB 0.616 30.913 30.300 -0.006 0.000 1.218 598 R HN -0.275 nan 8.270 nan 0.000 0.473 599 A N 0.221 123.030 122.820 -0.017 0.000 1.969 599 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 599 A C 1.609 179.179 177.584 -0.023 0.000 1.169 599 A CA 1.294 53.318 52.037 -0.021 0.000 0.635 599 A CB -0.712 18.282 19.000 -0.011 0.000 0.810 599 A HN 0.772 nan 8.150 nan 0.000 0.445 600 C N -0.156 119.136 119.300 -0.014 0.000 2.422 600 C HA -0.085 4.374 4.460 -0.000 0.000 0.279 600 C C 2.226 177.206 174.990 -0.017 0.000 1.305 600 C CA 1.029 60.041 59.018 -0.009 0.000 1.757 600 C CB -1.036 26.704 27.740 0.001 0.000 1.962 600 C HN 0.592 nan 8.230 nan 0.000 0.499 601 D N 0.920 121.303 120.400 -0.027 0.000 2.137 601 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 601 D C 2.323 178.558 176.300 -0.109 0.000 0.970 601 D CA 1.766 55.739 54.000 -0.046 0.000 0.837 601 D CB -0.564 40.215 40.800 -0.036 0.000 0.981 601 D HN 0.607 nan 8.370 nan 0.000 0.475 602 S N 0.989 116.628 115.700 -0.102 0.000 2.402 602 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 602 S C 2.170 176.700 174.600 -0.117 0.000 1.021 602 S CA 1.020 59.139 58.200 -0.136 0.000 0.974 602 S CB -0.215 62.924 63.200 -0.103 0.000 0.800 602 S HN 0.220 nan 8.310 nan 0.000 0.484 603 A N 1.863 124.641 122.820 -0.071 0.000 1.930 603 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 603 A C 2.201 179.764 177.584 -0.036 0.000 1.175 603 A CA 1.502 53.513 52.037 -0.043 0.000 0.627 603 A CB -0.801 18.187 19.000 -0.020 0.000 0.815 603 A HN 0.697 nan 8.150 nan 0.000 0.443 604 E N -0.083 120.092 120.200 -0.042 0.000 2.077 604 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 604 E C 1.837 178.407 176.600 -0.051 0.000 0.989 604 E CA 1.494 57.894 56.400 -0.001 0.000 0.800 604 E CB -0.125 29.594 29.700 0.032 0.000 0.746 604 E HN 0.314 nan 8.360 nan 0.000 0.452 605 V N 1.609 121.349 119.914 -0.290 0.000 2.343 605 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 605 V C 2.543 178.571 176.094 -0.110 0.000 1.051 605 V CA 2.109 64.102 62.300 -0.512 0.000 1.036 605 V CB -0.571 30.804 31.823 -0.747 0.000 0.654 605 V HN 0.286 nan 8.190 nan 0.000 0.451 606 K N 0.313 120.666 120.400 -0.078 0.000 2.032 606 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 606 K C 2.224 178.853 176.600 0.048 0.000 1.048 606 K CA 1.679 57.955 56.287 -0.017 0.000 0.927 606 K CB -0.353 32.123 32.500 -0.040 0.000 0.712 606 K HN 0.423 nan 8.250 nan 0.000 0.441 607 A N 0.445 123.305 122.820 0.065 0.000 1.908 607 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 607 A C 1.933 179.608 177.584 0.152 0.000 1.181 607 A CA 1.543 53.633 52.037 0.088 0.000 0.627 607 A CB -1.090 17.962 19.000 0.087 0.000 0.818 607 A HN 0.737 nan 8.150 nan 0.000 0.445 608 W N 0.413 121.726 121.300 0.021 0.000 2.358 608 W HA -0.112 4.548 4.660 -0.001 0.000 0.303 608 W C 1.681 178.221 176.519 0.034 0.000 1.208 608 W CA 1.724 59.107 57.345 0.062 0.000 1.274 608 W CB -0.177 29.395 29.460 0.188 0.000 1.138 608 W HN 0.246 nan 8.180 nan 0.000 0.515 609 L N 0.402 121.832 121.223 0.345 0.000 2.275 609 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 609 L C 1.967 178.852 176.870 0.025 0.000 1.119 609 L CA 1.339 56.287 54.840 0.181 0.000 0.790 609 L CB -0.572 41.599 42.059 0.186 0.000 0.919 609 L HN 0.036 nan 8.230 nan 0.000 0.443 610 E N -0.733 119.469 120.200 0.004 0.000 2.481 610 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 610 E C 0.768 177.322 176.600 -0.077 0.000 1.047 610 E CA 0.296 56.672 56.400 -0.039 0.000 0.867 610 E CB 0.123 29.808 29.700 -0.024 0.000 0.858 610 E HN 0.477 nan 8.360 nan 0.000 0.513 611 T N -1.288 113.194 114.554 -0.120 0.000 2.882 611 T HA 0.098 4.447 4.350 -0.000 0.000 0.287 611 T C 1.495 176.110 174.700 -0.141 0.000 1.014 611 T CA -0.189 61.823 62.100 -0.147 0.000 1.049 611 T CB 1.727 70.467 68.868 -0.213 0.000 1.001 611 T HN -0.010 nan 8.240 nan 0.000 0.525 612 S N 0.946 116.584 115.700 -0.103 0.000 2.382 612 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 612 S C 1.797 176.359 174.600 -0.065 0.000 1.027 612 S CA 0.937 59.109 58.200 -0.046 0.000 0.991 612 S CB -0.592 62.586 63.200 -0.038 0.000 0.823 612 S HN 0.888 nan 8.310 nan 0.000 0.469 613 E N 2.222 122.324 120.200 -0.162 0.000 2.047 613 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 613 E C 2.250 178.590 176.600 -0.433 0.000 0.987 613 E CA 1.351 57.618 56.400 -0.222 0.000 0.799 613 E CB -1.427 28.154 29.700 -0.199 0.000 0.752 613 E HN 0.562 nan 8.360 nan 0.000 0.449 614 G N 0.848 109.190 108.800 -0.762 0.000 2.421 614 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 614 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 614 G C 1.425 175.957 174.900 -0.613 0.000 1.171 614 G CA 0.889 45.149 45.100 -1.400 0.000 0.775 614 G HN 0.314 nan 8.290 nan 0.000 0.543 615 F N 2.484 122.197 119.950 -0.395 0.000 2.134 615 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 615 F C 2.788 178.514 175.800 -0.123 0.000 1.097 615 F CA 1.305 59.188 58.000 -0.195 0.000 1.264 615 F CB -0.367 38.541 39.000 -0.153 0.000 1.001 615 F HN 0.231 nan 8.300 nan 0.000 0.479 616 A N 0.311 123.031 122.820 -0.167 0.000 1.908 616 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 616 A C 2.336 179.816 177.584 -0.173 0.000 1.181 616 A CA 2.692 54.624 52.037 -0.175 0.000 0.627 616 A CB -1.710 17.260 19.000 -0.050 0.000 0.818 616 A HN 0.519 nan 8.150 nan 0.000 0.445 617 V N -2.231 117.602 119.914 -0.135 0.000 2.427 617 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 617 V C 2.121 178.235 176.094 0.033 0.000 1.051 617 V CA 1.581 63.877 62.300 -0.006 0.000 1.048 617 V CB -0.846 31.029 31.823 0.087 0.000 0.666 617 V HN 0.391 nan 8.190 nan 0.000 0.456 618 I N 0.959 121.517 120.570 -0.020 0.000 2.315 618 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 618 I C 2.578 178.700 176.117 0.008 0.000 1.117 618 I CA 2.180 63.530 61.300 0.083 0.000 1.404 618 I CB -1.160 36.913 38.000 0.121 0.000 1.071 618 I HN 0.495 nan 8.210 nan 0.000 0.419 619 K N 1.261 121.496 120.400 -0.275 0.000 2.057 619 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 619 K C 2.092 178.674 176.600 -0.028 0.000 1.050 619 K CA 1.596 57.715 56.287 -0.281 0.000 0.935 619 K CB -0.068 32.071 32.500 -0.602 0.000 0.715 619 K HN 0.273 nan 8.250 nan 0.000 0.439 620 E N -0.015 120.170 120.200 -0.025 0.000 2.085 620 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 620 E C 1.770 178.420 176.600 0.082 0.000 0.994 620 E CA 1.228 57.648 56.400 0.034 0.000 0.801 620 E CB -0.172 29.547 29.700 0.032 0.000 0.743 620 E HN 0.446 nan 8.360 nan 0.000 0.453 621 A N 0.487 123.374 122.820 0.112 0.000 1.898 621 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 621 A C 2.034 179.701 177.584 0.138 0.000 1.181 621 A CA 1.204 53.315 52.037 0.123 0.000 0.620 621 A CB -0.901 18.192 19.000 0.155 0.000 0.819 621 A HN 0.521 nan 8.150 nan 0.000 0.442 622 F N 1.147 121.112 119.950 0.025 0.000 2.075 622 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 622 F C 1.679 177.485 175.800 0.009 0.000 1.113 622 F CA 2.088 60.096 58.000 0.014 0.000 1.218 622 F CB -0.071 38.962 39.000 0.056 0.000 0.984 622 F HN 0.230 nan 8.300 nan 0.000 0.472 623 D N -0.217 120.407 120.400 0.373 0.000 2.263 623 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 623 D C 2.385 178.736 176.300 0.085 0.000 0.971 623 D CA 1.339 55.481 54.000 0.236 0.000 0.867 623 D CB -0.553 40.344 40.800 0.161 0.000 0.929 623 D HN 0.369 nan 8.370 nan 0.000 0.492 624 S N -0.396 115.334 115.700 0.051 0.000 2.603 624 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 624 S C 1.816 176.401 174.600 -0.024 0.000 0.972 624 S CA 1.240 59.446 58.200 0.010 0.000 0.935 624 S CB -0.617 62.593 63.200 0.015 0.000 0.769 624 S HN 0.343 nan 8.310 nan 0.000 0.536 625 T N -2.081 112.439 114.554 -0.058 0.000 3.043 625 T HA 0.279 4.629 4.350 -0.000 0.000 0.263 625 T C 0.680 175.343 174.700 -0.062 0.000 1.094 625 T CA 0.453 62.500 62.100 -0.088 0.000 1.127 625 T CB -0.121 68.639 68.868 -0.179 0.000 0.905 625 T HN 0.396 nan 8.240 nan 0.000 0.490 626 S N -0.389 115.287 115.700 -0.040 0.000 2.567 626 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 626 S C 0.262 174.830 174.600 -0.053 0.000 1.152 626 S CA -0.941 57.245 58.200 -0.023 0.000 0.835 626 S CB 1.440 64.658 63.200 0.030 0.000 1.115 626 S HN 0.325 nan 8.310 nan 0.000 0.459 627 R N 1.233 121.633 120.500 -0.167 0.000 2.148 627 R HA 0.126 4.466 4.340 -0.000 0.000 0.227 627 R C 1.067 177.134 176.300 -0.388 0.000 1.103 627 R CA 1.696 57.587 56.100 -0.347 0.000 0.983 627 R CB -0.435 29.500 30.300 -0.609 0.000 0.874 627 R HN 0.573 nan 8.270 nan 0.000 0.451 628 F N 0.963 120.937 119.950 0.040 0.000 2.746 628 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 628 F C 1.024 176.877 175.800 0.088 0.000 1.113 628 F CA -0.408 57.624 58.000 0.053 0.000 1.367 628 F CB 0.302 39.325 39.000 0.039 0.000 1.111 628 F HN -0.037 nan 8.300 nan 0.000 0.590 629 A N 1.779 124.745 122.820 0.242 0.000 2.666 629 A HA 0.364 4.684 4.320 -0.000 0.000 0.301 629 A C 0.034 177.820 177.584 0.336 0.000 1.470 629 A CA -0.276 51.943 52.037 0.304 0.000 1.159 629 A CB -0.320 18.811 19.000 0.219 0.000 1.116 629 A HN 0.033 nan 8.150 nan 0.000 0.548 630 R N 2.597 123.257 120.500 0.267 0.000 2.272 630 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 630 R C -0.864 175.482 176.300 0.078 0.000 1.002 630 R CA -0.940 55.262 56.100 0.170 0.000 0.900 630 R CB 0.842 31.217 30.300 0.126 0.000 1.151 630 R HN 0.652 nan 8.270 nan 0.000 0.507 631 L N 3.432 124.616 121.223 -0.065 0.000 2.584 631 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 631 L C 1.070 177.954 176.870 0.024 0.000 1.195 631 L CA 0.947 55.624 54.840 -0.273 0.000 0.920 631 L CB 0.648 42.376 42.059 -0.551 0.000 1.173 631 L HN 0.419 nan 8.230 nan 0.000 0.489 632 Q N 4.567 124.404 119.800 0.062 0.000 2.304 632 Q HA 0.159 4.499 4.340 -0.000 0.000 0.204 632 Q C -0.178 175.897 176.000 0.125 0.000 0.936 632 Q CA 0.912 56.782 55.803 0.113 0.000 0.878 632 Q CB 0.219 28.982 28.738 0.043 0.000 0.983 632 Q HN 0.791 nan 8.270 nan 0.000 0.516 633 K N -1.164 119.299 120.400 0.105 0.000 2.615 633 K HA 0.502 4.822 4.320 -0.000 0.000 0.291 633 K C -1.524 175.113 176.600 0.061 0.000 1.017 633 K CA -0.795 55.494 56.287 0.003 0.000 0.882 633 K CB 0.878 33.313 32.500 -0.109 0.000 1.522 633 K HN -0.138 nan 8.250 nan 0.000 0.412 634 L N 1.168 122.392 121.223 0.001 0.000 2.381 634 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 634 L C -1.472 175.415 176.870 0.030 0.000 0.997 634 L CA -0.331 54.485 54.840 -0.041 0.000 0.818 634 L CB 1.560 43.585 42.059 -0.056 0.000 1.310 634 L HN 0.879 nan 8.230 nan 0.000 0.416 635 H N 0.766 119.816 119.070 -0.033 0.000 2.906 635 H HA 0.607 5.163 4.556 -0.000 0.000 0.324 635 H C -0.905 174.503 175.328 0.134 0.000 0.973 635 H CA -0.502 55.570 56.048 0.041 0.000 1.321 635 H CB 1.153 30.945 29.762 0.049 0.000 1.535 635 H HN 0.636 nan 8.280 nan 0.000 0.518 636 T N 1.704 116.101 114.554 -0.261 0.000 2.859 636 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 636 T C -0.359 174.175 174.700 -0.276 0.000 1.005 636 T CA -0.935 61.055 62.100 -0.183 0.000 1.025 636 T CB 1.595 70.398 68.868 -0.108 0.000 0.977 636 T HN 0.452 nan 8.240 nan 0.000 0.458 637 S N 2.102 117.678 115.700 -0.206 0.000 2.548 637 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 637 S C -0.623 173.928 174.600 -0.083 0.000 1.129 637 S CA -1.046 57.047 58.200 -0.179 0.000 0.931 637 S CB 0.515 63.567 63.200 -0.248 0.000 1.068 637 S HN 0.986 nan 8.310 nan 0.000 0.480 638 I N 1.635 122.182 120.570 -0.039 0.000 2.750 638 I HA 0.988 5.157 4.170 -0.000 0.000 0.308 638 I C -0.507 175.633 176.117 0.038 0.000 1.016 638 I CA -1.128 60.180 61.300 0.014 0.000 1.098 638 I CB 2.102 40.089 38.000 -0.020 0.000 1.279 638 I HN 0.669 nan 8.210 nan 0.000 0.454 639 A N 4.267 127.139 122.820 0.087 0.000 2.815 639 A HA 0.731 5.051 4.320 -0.000 0.000 0.318 639 A C 0.385 178.001 177.584 0.054 0.000 1.186 639 A CA 0.106 52.188 52.037 0.074 0.000 0.754 639 A CB -0.146 18.932 19.000 0.130 0.000 1.151 639 A HN 1.882 nan 8.150 nan 0.000 0.452 640 G N 2.860 111.673 108.800 0.022 0.000 2.561 640 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.289 640 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.289 640 G C 1.084 175.981 174.900 -0.006 0.000 1.169 640 G CA 0.861 45.966 45.100 0.009 0.000 0.980 640 G HN 1.623 nan 8.290 nan 0.000 0.550 641 R N 1.268 121.762 120.500 -0.011 0.000 2.313 641 R HA 0.189 4.529 4.340 -0.000 0.000 0.199 641 R C 0.282 176.549 176.300 -0.056 0.000 0.958 641 R CA 0.615 56.696 56.100 -0.031 0.000 1.047 641 R CB -0.216 30.069 30.300 -0.025 0.000 0.955 641 R HN 0.366 nan 8.270 nan 0.000 0.481 642 N N 1.239 119.911 118.700 -0.047 0.000 2.524 642 N HA 0.253 4.993 4.740 -0.000 0.000 0.283 642 N C -1.362 174.059 175.510 -0.149 0.000 1.142 642 N CA -0.493 52.484 53.050 -0.122 0.000 0.984 642 N CB 1.516 39.962 38.487 -0.069 0.000 1.155 642 N HN 0.081 nan 8.380 nan 0.000 0.467 643 L N 2.362 123.406 121.223 -0.298 0.000 2.409 643 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 643 L C -1.872 174.741 176.870 -0.427 0.000 0.980 643 L CA -0.713 53.985 54.840 -0.237 0.000 0.826 643 L CB 0.805 42.764 42.059 -0.168 0.000 1.268 643 L HN 0.435 nan 8.230 nan 0.000 0.407 644 Y N 5.597 125.757 120.300 -0.233 0.000 2.331 644 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 644 Y C -0.119 175.679 175.900 -0.170 0.000 0.992 644 Y CA -0.517 57.404 58.100 -0.297 0.000 1.121 644 Y CB 1.521 39.498 38.460 -0.805 0.000 1.184 644 Y HN 0.401 nan 8.280 nan 0.000 0.469 645 I N 4.083 124.747 120.570 0.157 0.000 2.410 645 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 645 I C -0.315 175.998 176.117 0.326 0.000 1.009 645 I CA -0.806 60.584 61.300 0.151 0.000 1.111 645 I CB 1.625 39.651 38.000 0.044 0.000 1.262 645 I HN 0.455 nan 8.210 nan 0.000 0.443 646 R N 5.942 126.639 120.500 0.329 0.000 2.196 646 R HA 0.439 4.779 4.340 -0.000 0.000 0.340 646 R C -1.372 175.009 176.300 0.135 0.000 1.043 646 R CA -0.474 55.815 56.100 0.315 0.000 0.883 646 R CB 0.527 30.971 30.300 0.239 0.000 1.078 646 R HN 0.352 nan 8.270 nan 0.000 0.462 647 F N 2.790 122.845 119.950 0.175 0.000 2.411 647 F HA 0.217 4.743 4.527 -0.000 0.000 0.355 647 F C 0.558 176.398 175.800 0.067 0.000 1.117 647 F CA -0.057 58.009 58.000 0.109 0.000 1.139 647 F CB 1.513 40.616 39.000 0.171 0.000 1.120 647 F HN 0.385 nan 8.300 nan 0.000 0.493 648 Q N 2.953 122.835 119.800 0.137 0.000 2.331 648 Q HA 0.604 4.943 4.340 -0.000 0.000 0.267 648 Q C -1.049 174.973 176.000 0.036 0.000 1.006 648 Q CA -0.469 55.389 55.803 0.091 0.000 0.818 648 Q CB 1.808 30.575 28.738 0.048 0.000 1.276 648 Q HN 0.694 nan 8.270 nan 0.000 0.450 649 S N 3.089 118.832 115.700 0.071 0.000 2.556 649 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 649 S C -1.110 173.559 174.600 0.115 0.000 1.135 649 S CA -0.888 57.352 58.200 0.066 0.000 0.858 649 S CB 1.222 64.473 63.200 0.085 0.000 1.114 649 S HN 0.644 nan 8.310 nan 0.000 0.468 650 R N 1.363 121.932 120.500 0.115 0.000 2.637 650 R HA 0.482 4.821 4.340 -0.000 0.000 0.269 650 R C 0.326 176.718 176.300 0.153 0.000 1.089 650 R CA 0.133 56.301 56.100 0.113 0.000 1.177 650 R CB 0.643 31.008 30.300 0.109 0.000 1.091 650 R HN 0.929 nan 8.270 nan 0.000 0.540 651 S N -1.794 113.977 115.700 0.119 0.000 2.745 651 S HA 0.244 4.714 4.470 -0.000 0.000 0.232 651 S C 0.688 175.288 174.600 0.001 0.000 0.804 651 S CA -0.007 58.264 58.200 0.118 0.000 1.071 651 S CB 0.014 63.267 63.200 0.089 0.000 1.480 651 S HN 1.029 nan 8.310 nan 0.000 0.467 652 G N 2.978 111.786 108.800 0.012 0.000 2.611 652 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 652 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 652 G C 0.105 174.891 174.900 -0.189 0.000 1.233 652 G CA 0.853 45.835 45.100 -0.197 0.000 0.993 652 G HN 0.498 nan 8.290 nan 0.000 0.553 653 D N 2.024 122.247 120.400 -0.295 0.000 2.340 653 D HA 0.438 5.078 4.640 -0.000 0.000 0.217 653 D C 1.195 177.398 176.300 -0.162 0.000 1.081 653 D CA 0.831 54.720 54.000 -0.186 0.000 0.842 653 D CB 0.222 40.915 40.800 -0.178 0.000 0.934 653 D HN 0.738 nan 8.370 nan 0.000 0.511 654 A N 0.917 123.633 122.820 -0.173 0.000 2.304 654 A HA 0.252 4.572 4.320 -0.000 0.000 0.301 654 A C 1.306 178.849 177.584 -0.067 0.000 1.132 654 A CA -0.451 51.517 52.037 -0.115 0.000 0.819 654 A CB 1.238 20.174 19.000 -0.106 0.000 1.094 654 A HN -0.009 nan 8.150 nan 0.000 0.492 655 M N 1.591 121.156 119.600 -0.059 0.000 2.149 655 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 655 M C 1.413 177.711 176.300 -0.003 0.000 1.064 655 M CA 2.739 58.016 55.300 -0.039 0.000 1.102 655 M CB -0.736 31.833 32.600 -0.051 0.000 1.369 655 M HN 1.669 nan 8.290 nan 0.000 0.408 656 G N -1.087 107.715 108.800 0.002 0.000 2.194 656 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.236 656 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.236 656 G C 0.913 175.841 174.900 0.046 0.000 0.987 656 G CA 0.574 45.695 45.100 0.035 0.000 0.635 656 G HN 0.389 nan 8.290 nan 0.000 0.520 657 M N 0.535 120.156 119.600 0.035 0.000 2.073 657 M HA -0.099 4.380 4.480 -0.000 0.000 0.258 657 M C 2.313 178.628 176.300 0.025 0.000 1.070 657 M CA 1.988 57.312 55.300 0.039 0.000 1.103 657 M CB -1.092 31.529 32.600 0.034 0.000 1.321 657 M HN 0.393 nan 8.290 nan 0.000 0.405 658 N N 0.065 118.771 118.700 0.011 0.000 2.084 658 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 658 N C 1.782 177.280 175.510 -0.020 0.000 1.030 658 N CA 1.328 54.376 53.050 -0.003 0.000 0.849 658 N CB -0.222 38.264 38.487 -0.003 0.000 1.012 658 N HN 0.368 nan 8.380 nan 0.000 0.423 659 M N 0.325 119.922 119.600 -0.005 0.000 2.067 659 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 659 M C 1.615 177.877 176.300 -0.063 0.000 1.069 659 M CA 1.441 56.732 55.300 -0.015 0.000 1.117 659 M CB 0.013 32.639 32.600 0.044 0.000 1.334 659 M HN -0.030 nan 8.290 nan 0.000 0.407 660 I N 0.195 120.777 120.570 0.019 0.000 2.394 660 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 660 I C 2.418 178.502 176.117 -0.055 0.000 1.136 660 I CA 1.209 62.557 61.300 0.080 0.000 1.425 660 I CB -0.814 37.316 38.000 0.216 0.000 1.079 660 I HN 0.252 nan 8.210 nan 0.000 0.425 661 S N -0.059 115.610 115.700 -0.051 0.000 2.368 661 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 661 S C 2.036 176.540 174.600 -0.160 0.000 1.029 661 S CA 1.105 59.260 58.200 -0.076 0.000 0.988 661 S CB -0.178 63.003 63.200 -0.031 0.000 0.838 661 S HN 0.414 nan 8.310 nan 0.000 0.462 662 K N 1.039 121.334 120.400 -0.174 0.000 2.057 662 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 662 K C 2.224 178.619 176.600 -0.343 0.000 1.049 662 K CA 1.293 57.460 56.287 -0.199 0.000 0.931 662 K CB -0.564 31.845 32.500 -0.152 0.000 0.714 662 K HN 0.362 nan 8.250 nan 0.000 0.440 663 G N -0.067 108.376 108.800 -0.595 0.000 2.418 663 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.217 663 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.217 663 G C 1.405 175.767 174.900 -0.896 0.000 1.158 663 G CA 1.394 45.788 45.100 -1.177 0.000 0.771 663 G HN 0.338 nan 8.290 nan 0.000 0.545 664 T N 0.925 115.106 114.554 -0.621 0.000 2.746 664 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 664 T C 2.176 176.677 174.700 -0.332 0.000 1.039 664 T CA 1.591 63.369 62.100 -0.537 0.000 1.142 664 T CB -0.206 68.400 68.868 -0.436 0.000 0.866 664 T HN 0.485 nan 8.240 nan 0.000 0.444 665 E N 0.777 120.839 120.200 -0.230 0.000 2.058 665 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 665 E C 2.262 178.804 176.600 -0.097 0.000 0.997 665 E CA 1.141 57.461 56.400 -0.133 0.000 0.801 665 E CB -0.106 29.529 29.700 -0.109 0.000 0.746 665 E HN 0.389 nan 8.360 nan 0.000 0.450 666 K N 0.400 120.726 120.400 -0.124 0.000 2.097 666 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 666 K C 2.039 178.651 176.600 0.020 0.000 1.050 666 K CA 1.067 57.320 56.287 -0.057 0.000 0.938 666 K CB -0.035 32.416 32.500 -0.083 0.000 0.718 666 K HN 0.098 nan 8.250 nan 0.000 0.442 667 A N 0.876 123.712 122.820 0.026 0.000 1.929 667 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 667 A C 2.014 179.727 177.584 0.214 0.000 1.176 667 A CA 0.985 53.132 52.037 0.183 0.000 0.628 667 A CB -0.465 18.730 19.000 0.326 0.000 0.816 667 A HN 0.287 nan 8.150 nan 0.000 0.444 668 L N -0.823 120.473 121.223 0.121 0.000 2.141 668 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 668 L C 2.868 179.830 176.870 0.152 0.000 1.094 668 L CA 1.356 56.289 54.840 0.154 0.000 0.763 668 L CB -0.358 41.744 42.059 0.072 0.000 0.908 668 L HN 0.483 nan 8.230 nan 0.000 0.437 669 S N 0.011 115.774 115.700 0.105 0.000 2.368 669 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 669 S C 2.036 176.743 174.600 0.178 0.000 1.029 669 S CA 1.531 59.799 58.200 0.114 0.000 0.988 669 S CB 0.011 63.246 63.200 0.058 0.000 0.838 669 S HN 0.204 nan 8.310 nan 0.000 0.462 670 K N 1.168 121.681 120.400 0.188 0.000 2.057 670 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 670 K C 1.945 178.751 176.600 0.344 0.000 1.049 670 K CA 1.250 57.684 56.287 0.245 0.000 0.931 670 K CB -0.897 31.763 32.500 0.267 0.000 0.714 670 K HN 0.364 nan 8.250 nan 0.000 0.440 671 L N 0.725 122.149 121.223 0.334 0.000 2.083 671 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 671 L C 2.312 179.375 176.870 0.320 0.000 1.083 671 L CA 1.983 57.025 54.840 0.336 0.000 0.752 671 L CB -0.746 41.496 42.059 0.305 0.000 0.899 671 L HN 0.485 nan 8.230 nan 0.000 0.433 672 H N -0.461 118.708 119.070 0.165 0.000 2.421 672 H HA -0.151 4.404 4.556 -0.000 0.000 0.298 672 H C 1.843 177.202 175.328 0.053 0.000 1.087 672 H CA 1.773 57.886 56.048 0.108 0.000 1.330 672 H CB 0.386 30.187 29.762 0.066 0.000 1.388 672 H HN 0.553 nan 8.280 nan 0.000 0.526 673 E N -0.357 119.848 120.200 0.008 0.000 2.106 673 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 673 E C 1.723 178.133 176.600 -0.317 0.000 0.984 673 E CA 1.007 57.306 56.400 -0.167 0.000 0.806 673 E CB -0.041 29.576 29.700 -0.139 0.000 0.750 673 E HN 0.573 nan 8.360 nan 0.000 0.458 674 Y N -0.946 119.181 120.300 -0.289 0.000 2.395 674 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 674 Y C 0.508 175.823 175.900 -0.975 0.000 1.123 674 Y CA 0.603 58.314 58.100 -0.648 0.000 1.227 674 Y CB 0.420 38.333 38.460 -0.912 0.000 1.012 674 Y HN -0.095 nan 8.280 nan 0.000 0.552 675 F N 0.681 120.536 119.950 -0.159 0.000 2.686 675 F HA 0.328 4.855 4.527 -0.000 0.000 0.365 675 F C -1.871 173.782 175.800 -0.245 0.000 1.196 675 F CA -2.409 55.483 58.000 -0.180 0.000 1.198 675 F CB 1.095 39.998 39.000 -0.162 0.000 1.454 675 F HN -0.172 nan 8.300 nan 0.000 0.539 676 P HA -0.179 nan 4.420 nan 0.000 0.221 676 P C 0.759 177.977 177.300 -0.136 0.000 1.145 676 P CA 1.445 64.314 63.100 -0.385 0.000 0.795 676 P CB 0.370 31.913 31.700 -0.261 0.000 0.775 677 E N -0.893 119.301 120.200 -0.010 0.000 2.427 677 E HA 0.020 4.369 4.350 -0.000 0.000 0.196 677 E C 1.168 177.821 176.600 0.088 0.000 1.028 677 E CA -0.143 56.285 56.400 0.046 0.000 0.864 677 E CB -0.169 29.555 29.700 0.040 0.000 0.813 677 E HN 0.311 nan 8.360 nan 0.000 0.514 678 M N 2.017 121.699 119.600 0.137 0.000 2.219 678 M HA -0.002 4.477 4.480 -0.000 0.000 0.353 678 M C -0.301 176.114 176.300 0.192 0.000 1.304 678 M CA 0.261 55.653 55.300 0.154 0.000 1.115 678 M CB 0.704 33.405 32.600 0.169 0.000 1.664 678 M HN -0.161 nan 8.290 nan 0.000 0.459 679 Q N 5.377 125.218 119.800 0.068 0.000 2.293 679 Q HA 0.440 4.780 4.340 -0.000 0.000 0.261 679 Q C -1.553 174.432 176.000 -0.025 0.000 0.960 679 Q CA -0.606 55.205 55.803 0.013 0.000 0.882 679 Q CB 1.260 29.998 28.738 -0.000 0.000 1.275 679 Q HN 0.843 nan 8.270 nan 0.000 0.445 680 I N 5.572 126.105 120.570 -0.061 0.000 2.308 680 I HA -0.017 4.153 4.170 -0.000 0.000 0.293 680 I C 0.729 176.816 176.117 -0.049 0.000 1.078 680 I CA -0.272 60.995 61.300 -0.055 0.000 1.292 680 I CB 0.854 38.809 38.000 -0.073 0.000 1.423 680 I HN 0.740 nan 8.210 nan 0.000 0.493 681 L N 7.055 128.249 121.223 -0.049 0.000 2.068 681 L HA 0.287 4.627 4.340 -0.000 0.000 0.204 681 L C 0.805 177.663 176.870 -0.020 0.000 1.076 681 L CA 1.198 56.015 54.840 -0.038 0.000 0.753 681 L CB -0.082 41.946 42.059 -0.052 0.000 0.910 681 L HN 0.690 nan 8.230 nan 0.000 0.439 682 A N -2.836 119.976 122.820 -0.014 0.000 2.555 682 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 682 A C 0.537 178.136 177.584 0.024 0.000 1.060 682 A CA -0.183 51.860 52.037 0.010 0.000 0.710 682 A CB 0.539 19.557 19.000 0.030 0.000 1.282 682 A HN -0.158 nan 8.150 nan 0.000 0.399 683 V N 0.934 120.861 119.914 0.022 0.000 2.720 683 V HA -0.053 4.067 4.120 -0.000 0.000 0.256 683 V C 1.306 177.442 176.094 0.069 0.000 1.082 683 V CA 2.453 64.769 62.300 0.027 0.000 1.101 683 V CB -0.032 31.791 31.823 -0.000 0.000 0.693 683 V HN 0.880 nan 8.190 nan 0.000 0.479 684 S N -0.323 115.425 115.700 0.080 0.000 2.659 684 S HA 0.604 5.074 4.470 -0.000 0.000 0.312 684 S C 0.509 175.193 174.600 0.140 0.000 1.114 684 S CA -0.069 58.204 58.200 0.121 0.000 1.063 684 S CB 1.396 64.657 63.200 0.102 0.000 0.996 684 S HN 0.359 nan 8.310 nan 0.000 0.478 685 G N 3.000 111.924 108.800 0.208 0.000 3.605 685 G HA2 0.214 4.174 3.960 -0.000 0.000 0.277 685 G HA3 0.214 4.174 3.960 -0.000 0.000 0.277 685 G C 0.396 175.488 174.900 0.320 0.000 1.093 685 G CA -0.556 44.703 45.100 0.265 0.000 0.821 685 G HN 0.800 nan 8.290 nan 0.000 0.532 686 N N -1.538 117.306 118.700 0.241 0.000 2.800 686 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 686 N C 0.342 176.004 175.510 0.254 0.000 1.078 686 N CA 0.765 53.935 53.050 0.201 0.000 0.804 686 N CB -1.568 37.008 38.487 0.148 0.000 1.135 686 N HN 0.507 nan 8.380 nan 0.000 0.565 687 Y N -0.234 120.164 120.300 0.164 0.000 2.468 687 Y HA 0.238 4.787 4.550 -0.001 0.000 0.268 687 Y C 1.715 177.708 175.900 0.155 0.000 1.177 687 Y CA -0.066 58.125 58.100 0.151 0.000 1.265 687 Y CB -0.049 38.556 38.460 0.243 0.000 1.103 687 Y HN 0.361 nan 8.280 nan 0.000 0.522 688 C N -0.795 118.596 119.300 0.152 0.000 2.455 688 C HA -0.079 4.381 4.460 -0.000 0.000 0.281 688 C C 1.182 176.176 174.990 0.007 0.000 1.237 688 C CA 1.126 60.201 59.018 0.094 0.000 1.726 688 C CB -1.234 26.579 27.740 0.121 0.000 2.068 688 C HN 0.331 nan 8.230 nan 0.000 0.466 689 T N 0.760 115.322 114.554 0.013 0.000 2.794 689 T HA 0.396 4.746 4.350 -0.000 0.000 0.280 689 T C -1.052 173.684 174.700 0.060 0.000 0.987 689 T CA 0.082 62.213 62.100 0.052 0.000 0.993 689 T CB 1.405 70.298 68.868 0.042 0.000 0.939 689 T HN 0.334 nan 8.240 nan 0.000 0.449 690 D N 2.097 122.540 120.400 0.072 0.000 2.280 690 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 690 D C 0.031 176.366 176.300 0.059 0.000 1.082 690 D CA -0.456 53.584 54.000 0.067 0.000 0.834 690 D CB 0.403 41.246 40.800 0.072 0.000 1.100 690 D HN 0.489 nan 8.370 nan 0.000 0.486 691 K N 0.912 121.345 120.400 0.054 0.000 3.160 691 K HA -0.229 4.091 4.320 -0.000 0.000 0.280 691 K C -0.674 175.948 176.600 0.036 0.000 1.154 691 K CA 0.729 57.044 56.287 0.046 0.000 0.822 691 K CB -0.922 31.606 32.500 0.046 0.000 1.239 691 K HN 0.332 nan 8.250 nan 0.000 0.489 692 K N 0.131 120.553 120.400 0.036 0.000 2.464 692 K HA 0.341 4.661 4.320 -0.000 0.000 0.253 692 K C -2.715 173.898 176.600 0.022 0.000 0.933 692 K CA -1.989 54.314 56.287 0.027 0.000 0.801 692 K CB 1.647 34.168 32.500 0.035 0.000 1.271 692 K HN -0.220 nan 8.250 nan 0.000 0.430 693 P HA 0.254 nan 4.420 nan 0.000 0.271 693 P C -1.363 175.942 177.300 0.009 0.000 1.220 693 P CA -0.352 62.746 63.100 -0.003 0.000 0.768 693 P CB 1.122 32.804 31.700 -0.029 0.000 0.848 694 A N 2.347 125.180 122.820 0.022 0.000 2.517 694 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 694 A C 0.858 178.480 177.584 0.065 0.000 1.050 694 A CA -0.143 51.915 52.037 0.035 0.000 0.694 694 A CB 1.220 20.240 19.000 0.033 0.000 1.277 694 A HN 0.401 nan 8.150 nan 0.000 0.400 695 A N 1.757 124.619 122.820 0.069 0.000 1.972 695 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 695 A C 1.776 179.442 177.584 0.136 0.000 1.169 695 A CA 1.786 53.900 52.037 0.128 0.000 0.635 695 A CB -0.589 18.474 19.000 0.105 0.000 0.810 695 A HN 1.229 nan 8.150 nan 0.000 0.446 696 I N -0.170 120.430 120.570 0.051 0.000 2.286 696 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 696 I C 1.817 177.925 176.117 -0.015 0.000 1.115 696 I CA 1.552 62.837 61.300 -0.025 0.000 1.392 696 I CB -0.143 37.769 38.000 -0.147 0.000 1.065 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.316 119.041 118.700 0.041 0.000 2.216 697 N HA -0.230 4.510 4.740 -0.000 0.000 0.183 697 N C 1.443 177.030 175.510 0.128 0.000 1.017 697 N CA 1.352 54.438 53.050 0.061 0.000 0.861 697 N CB -0.566 37.971 38.487 0.082 0.000 0.986 697 N HN 0.618 nan 8.380 nan 0.000 0.428 698 W N 1.437 122.724 121.300 -0.020 0.000 2.381 698 W HA -0.021 4.639 4.660 0.000 0.000 0.301 698 W C 1.414 177.923 176.519 -0.018 0.000 1.205 698 W CA 0.753 58.096 57.345 -0.003 0.000 1.285 698 W CB -0.127 29.346 29.460 0.022 0.000 1.133 698 W HN -0.027 nan 8.180 nan 0.000 0.521 699 I N 0.525 121.089 120.570 -0.011 0.000 2.400 699 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 699 I C 1.928 177.938 176.117 -0.178 0.000 1.109 699 I CA 1.303 62.512 61.300 -0.152 0.000 1.425 699 I CB -0.367 37.621 38.000 -0.020 0.000 1.094 699 I HN -0.111 nan 8.210 nan 0.000 0.425 700 E N 0.615 120.729 120.200 -0.142 0.000 2.460 700 E HA 0.242 4.591 4.350 -0.000 0.000 0.200 700 E C 0.734 177.258 176.600 -0.127 0.000 1.011 700 E CA 0.325 56.627 56.400 -0.163 0.000 0.912 700 E CB 0.571 30.143 29.700 -0.214 0.000 0.953 700 E HN 0.442 nan 8.360 nan 0.000 0.494 701 G N 2.025 110.765 108.800 -0.100 0.000 2.758 701 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 701 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 701 G C -0.642 174.240 174.900 -0.031 0.000 1.389 701 G CA -0.236 44.824 45.100 -0.066 0.000 0.845 701 G HN 0.191 nan 8.290 nan 0.000 0.572 702 R N 0.509 121.009 120.500 -0.001 0.000 2.536 702 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 702 R C 0.944 177.262 176.300 0.030 0.000 1.113 702 R CA 0.816 56.927 56.100 0.019 0.000 0.948 702 R CB 1.051 31.371 30.300 0.033 0.000 1.237 702 R HN 2.821 nan 8.270 nan 0.000 0.441 703 G N 3.204 112.023 108.800 0.033 0.000 2.536 703 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 703 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 703 G C -1.050 173.862 174.900 0.020 0.000 1.152 703 G CA 0.193 45.312 45.100 0.033 0.000 0.970 703 G HN 0.508 nan 8.290 nan 0.000 0.549 704 K N 0.732 121.143 120.400 0.019 0.000 2.185 704 K HA 0.652 4.972 4.320 -0.000 0.000 0.269 704 K C -0.446 176.156 176.600 0.003 0.000 0.987 704 K CA -0.082 56.210 56.287 0.008 0.000 0.865 704 K CB 1.729 34.233 32.500 0.005 0.000 1.090 704 K HN 0.432 nan 8.250 nan 0.000 0.450 705 S N 1.768 117.460 115.700 -0.014 0.000 2.429 705 S HA 0.513 4.982 4.470 -0.000 0.000 0.302 705 S C -0.714 173.871 174.600 -0.025 0.000 1.115 705 S CA -0.846 57.336 58.200 -0.030 0.000 1.095 705 S CB 0.936 64.102 63.200 -0.057 0.000 0.987 705 S HN 0.261 nan 8.310 nan 0.000 0.474 706 V N 3.066 122.967 119.914 -0.021 0.000 2.962 706 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 706 V C -0.591 175.493 176.094 -0.016 0.000 1.099 706 V CA -0.788 61.502 62.300 -0.016 0.000 0.971 706 V CB 2.095 33.912 31.823 -0.010 0.000 1.028 706 V HN 0.587 nan 8.190 nan 0.000 0.430 707 V N 2.745 122.652 119.914 -0.012 0.000 2.789 707 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 707 V C -1.036 175.057 176.094 -0.002 0.000 1.073 707 V CA -0.214 62.083 62.300 -0.006 0.000 0.921 707 V CB 1.821 33.642 31.823 -0.004 0.000 1.009 707 V HN 1.158 nan 8.190 nan 0.000 0.426 708 C N 5.852 125.147 119.300 -0.007 0.000 2.898 708 C HA 0.955 5.415 4.460 -0.000 0.000 0.304 708 C C -0.879 174.089 174.990 -0.036 0.000 1.237 708 C CA 0.010 59.020 59.018 -0.014 0.000 1.529 708 C CB 1.490 29.217 27.740 -0.021 0.000 2.021 708 C HN 1.121 nan 8.230 nan 0.000 0.474 709 E N 3.061 123.235 120.200 -0.043 0.000 2.430 709 E HA 0.823 5.173 4.350 -0.000 0.000 0.279 709 E C -1.325 175.214 176.600 -0.102 0.000 1.003 709 E CA -0.789 55.538 56.400 -0.122 0.000 0.801 709 E CB 1.847 31.524 29.700 -0.038 0.000 1.313 709 E HN 1.176 nan 8.360 nan 0.000 0.459 710 A N 0.662 123.364 122.820 -0.196 0.000 2.601 710 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 710 A C -1.703 175.821 177.584 -0.099 0.000 1.075 710 A CA -0.689 51.294 52.037 -0.091 0.000 0.671 710 A CB 1.857 20.818 19.000 -0.065 0.000 1.277 710 A HN 0.375 nan 8.150 nan 0.000 0.417 711 V N 2.328 122.248 119.914 0.010 0.000 2.444 711 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 711 V C -0.859 175.254 176.094 0.031 0.000 1.022 711 V CA -0.478 61.857 62.300 0.059 0.000 0.850 711 V CB 1.460 33.354 31.823 0.119 0.000 0.992 711 V HN 0.646 nan 8.190 nan 0.000 0.426 712 I N 6.359 126.943 120.570 0.023 0.000 2.312 712 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 712 I C -2.425 173.708 176.117 0.026 0.000 1.008 712 I CA -2.919 58.392 61.300 0.018 0.000 1.226 712 I CB 1.269 39.274 38.000 0.008 0.000 1.371 712 I HN 0.335 nan 8.210 nan 0.000 0.468 713 P HA 0.078 nan 4.420 nan 0.000 0.267 713 P C 0.750 178.062 177.300 0.020 0.000 1.200 713 P CA 0.061 63.175 63.100 0.023 0.000 0.772 713 P CB 0.887 32.599 31.700 0.019 0.000 0.855 714 A N 4.701 127.533 122.820 0.020 0.000 1.927 714 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 714 A C 1.877 179.469 177.584 0.014 0.000 1.185 714 A CA 2.261 54.309 52.037 0.017 0.000 0.639 714 A CB -1.172 17.838 19.000 0.016 0.000 0.820 714 A HN 0.708 nan 8.150 nan 0.000 0.451 715 K N -0.669 119.739 120.400 0.013 0.000 2.097 715 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 715 K C 1.571 178.177 176.600 0.010 0.000 1.049 715 K CA 1.651 57.944 56.287 0.010 0.000 0.933 715 K CB -0.634 31.871 32.500 0.010 0.000 0.717 715 K HN 0.222 nan 8.250 nan 0.000 0.442 716 V N 1.728 121.648 119.914 0.011 0.000 2.453 716 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 716 V C 2.438 178.538 176.094 0.010 0.000 1.048 716 V CA 1.107 63.413 62.300 0.010 0.000 1.049 716 V CB -0.033 31.796 31.823 0.011 0.000 0.672 716 V HN 0.158 nan 8.190 nan 0.000 0.457 717 V N -0.016 119.904 119.914 0.011 0.000 2.343 717 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 717 V C 2.580 178.679 176.094 0.009 0.000 1.051 717 V CA 2.027 64.333 62.300 0.010 0.000 1.036 717 V CB -0.761 31.070 31.823 0.013 0.000 0.654 717 V HN 0.462 nan 8.190 nan 0.000 0.451 718 R N -0.125 120.380 120.500 0.009 0.000 2.062 718 R HA -0.117 4.222 4.340 -0.000 0.000 0.231 718 R C 2.369 178.672 176.300 0.006 0.000 1.136 718 R CA 1.750 57.855 56.100 0.007 0.000 0.948 718 R CB -0.245 30.059 30.300 0.007 0.000 0.845 718 R HN 0.597 nan 8.270 nan 0.000 0.430 719 E N -0.262 119.942 120.200 0.006 0.000 2.112 719 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 719 E C 1.912 178.516 176.600 0.006 0.000 0.979 719 E CA 0.909 57.312 56.400 0.006 0.000 0.814 719 E CB 0.307 30.011 29.700 0.006 0.000 0.762 719 E HN 0.087 nan 8.360 nan 0.000 0.460 720 V N 0.807 120.725 119.914 0.007 0.000 2.492 720 V HA -0.068 4.052 4.120 -0.000 0.000 0.241 720 V C 1.951 178.049 176.094 0.006 0.000 1.041 720 V CA 0.918 63.222 62.300 0.007 0.000 1.057 720 V CB -0.052 31.776 31.823 0.008 0.000 0.711 720 V HN 0.206 nan 8.190 nan 0.000 0.468 721 L N -0.397 120.830 121.223 0.006 0.000 2.509 721 L HA 0.169 4.509 4.340 -0.000 0.000 0.222 721 L C 0.778 177.650 176.870 0.003 0.000 1.123 721 L CA 0.133 54.976 54.840 0.005 0.000 0.856 721 L CB -0.124 41.939 42.059 0.006 0.000 0.985 721 L HN 0.238 nan 8.230 nan 0.000 0.456 722 K N 0.713 121.115 120.400 0.004 0.000 3.117 722 K HA -0.179 4.141 4.320 -0.000 0.000 0.269 722 K C 0.148 176.750 176.600 0.002 0.000 1.098 722 K CA 1.003 57.291 56.287 0.002 0.000 0.785 722 K CB -2.256 30.244 32.500 0.001 0.000 1.242 722 K HN 0.475 nan 8.250 nan 0.000 0.491 723 T N -1.701 112.855 114.554 0.003 0.000 2.612 723 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 723 T C -1.104 173.600 174.700 0.006 0.000 1.148 723 T CA 0.338 62.441 62.100 0.004 0.000 1.077 723 T CB 1.703 70.572 68.868 0.003 0.000 1.591 723 T HN 0.273 nan 8.240 nan 0.000 0.479 724 T N -1.243 113.315 114.554 0.007 0.000 2.916 724 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 724 T C 1.042 175.749 174.700 0.013 0.000 1.064 724 T CA -0.204 61.902 62.100 0.010 0.000 1.011 724 T CB 1.102 69.975 68.868 0.009 0.000 1.152 724 T HN 0.452 nan 8.240 nan 0.000 0.510 725 T N 0.405 114.969 114.554 0.016 0.000 2.746 725 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 725 T C 1.649 176.362 174.700 0.021 0.000 1.039 725 T CA 1.757 63.870 62.100 0.021 0.000 1.142 725 T CB -0.369 68.515 68.868 0.026 0.000 0.866 725 T HN 0.826 nan 8.240 nan 0.000 0.444 726 E N 0.760 120.971 120.200 0.018 0.000 2.077 726 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 726 E C 2.396 179.005 176.600 0.015 0.000 0.989 726 E CA 1.077 57.487 56.400 0.017 0.000 0.800 726 E CB -0.187 29.521 29.700 0.013 0.000 0.746 726 E HN 0.477 nan 8.360 nan 0.000 0.452 727 A N 0.949 123.776 122.820 0.012 0.000 1.930 727 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 727 A C 2.179 179.770 177.584 0.011 0.000 1.175 727 A CA 1.395 53.438 52.037 0.009 0.000 0.627 727 A CB -0.364 18.640 19.000 0.006 0.000 0.815 727 A HN 0.271 nan 8.150 nan 0.000 0.443 728 M N -0.486 119.121 119.600 0.013 0.000 2.086 728 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 728 M C 2.191 178.502 176.300 0.020 0.000 1.067 728 M CA 1.423 56.732 55.300 0.014 0.000 1.116 728 M CB -1.104 31.505 32.600 0.015 0.000 1.348 728 M HN 0.427 nan 8.290 nan 0.000 0.407 729 I N -0.370 120.215 120.570 0.024 0.000 2.252 729 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 729 I C 2.351 178.484 176.117 0.026 0.000 1.102 729 I CA 1.112 62.430 61.300 0.030 0.000 1.385 729 I CB -0.348 37.672 38.000 0.034 0.000 1.064 729 I HN 0.232 nan 8.210 nan 0.000 0.414 730 E N 0.589 120.801 120.200 0.020 0.000 2.077 730 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 730 E C 2.184 178.794 176.600 0.017 0.000 0.989 730 E CA 1.120 57.531 56.400 0.017 0.000 0.800 730 E CB -0.118 29.590 29.700 0.013 0.000 0.746 730 E HN 0.222 nan 8.360 nan 0.000 0.452 731 V N 0.810 120.733 119.914 0.014 0.000 2.358 731 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 731 V C 2.123 178.228 176.094 0.019 0.000 1.047 731 V CA 1.878 64.185 62.300 0.012 0.000 1.035 731 V CB -0.677 31.149 31.823 0.005 0.000 0.658 731 V HN 0.326 nan 8.190 nan 0.000 0.452 732 N N 0.332 119.048 118.700 0.025 0.000 2.069 732 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 732 N C 1.650 177.187 175.510 0.044 0.000 1.031 732 N CA 1.769 54.840 53.050 0.036 0.000 0.852 732 N CB -0.217 38.294 38.487 0.039 0.000 1.018 732 N HN 0.471 nan 8.380 nan 0.000 0.423 733 I N 0.167 120.761 120.570 0.040 0.000 2.252 733 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 733 I C 1.468 177.610 176.117 0.041 0.000 1.102 733 I CA 0.893 62.218 61.300 0.042 0.000 1.385 733 I CB -0.311 37.709 38.000 0.033 0.000 1.064 733 I HN 0.265 nan 8.210 nan 0.000 0.414 734 N N 0.550 119.268 118.700 0.030 0.000 2.446 734 N HA -0.114 4.626 4.740 -0.000 0.000 0.179 734 N C 1.673 177.196 175.510 0.022 0.000 1.054 734 N CA 0.759 53.824 53.050 0.024 0.000 0.905 734 N CB 0.234 38.731 38.487 0.016 0.000 0.973 734 N HN 0.462 nan 8.380 nan 0.000 0.448 735 K N 0.837 121.251 120.400 0.024 0.000 2.214 735 K HA 0.114 4.434 4.320 -0.000 0.000 0.210 735 K C 1.142 177.759 176.600 0.028 0.000 1.036 735 K CA 0.254 56.550 56.287 0.015 0.000 0.958 735 K CB 0.201 32.705 32.500 0.006 0.000 0.973 735 K HN -0.134 nan 8.250 nan 0.000 0.466 736 N N 1.004 119.734 118.700 0.049 0.000 2.331 736 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 736 N C 1.715 177.331 175.510 0.177 0.000 1.019 736 N CA 0.873 53.974 53.050 0.085 0.000 0.881 736 N CB 0.123 38.666 38.487 0.092 0.000 0.972 736 N HN 0.243 nan 8.380 nan 0.000 0.435 737 L N -0.777 120.536 121.223 0.151 0.000 2.416 737 L HA 0.131 4.471 4.340 -0.000 0.000 0.188 737 L C 2.076 179.041 176.870 0.158 0.000 1.145 737 L CA 0.248 55.203 54.840 0.191 0.000 0.826 737 L CB -0.670 41.447 42.059 0.097 0.000 1.064 737 L HN -0.172 nan 8.230 nan 0.000 0.490 738 V N 0.749 120.715 119.914 0.087 0.000 2.295 738 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 738 V C 2.616 178.737 176.094 0.046 0.000 1.049 738 V CA 2.152 64.489 62.300 0.061 0.000 1.024 738 V CB -1.466 30.380 31.823 0.038 0.000 0.648 738 V HN 0.606 nan 8.190 nan 0.000 0.447 739 G N -0.442 108.376 108.800 0.029 0.000 2.446 739 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 739 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 739 G C 1.842 176.728 174.900 -0.023 0.000 1.168 739 G CA 1.243 46.344 45.100 0.001 0.000 0.771 739 G HN 0.511 nan 8.290 nan 0.000 0.551 740 S N 0.974 116.653 115.700 -0.035 0.000 2.382 740 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 740 S C 2.761 177.303 174.600 -0.096 0.000 1.027 740 S CA 1.143 59.251 58.200 -0.154 0.000 0.991 740 S CB -0.321 62.668 63.200 -0.351 0.000 0.823 740 S HN 0.598 nan 8.310 nan 0.000 0.469 741 A N 1.809 124.667 122.820 0.064 0.000 1.902 741 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 741 A C 2.070 179.669 177.584 0.025 0.000 1.181 741 A CA 1.348 53.443 52.037 0.097 0.000 0.623 741 A CB -0.499 18.578 19.000 0.128 0.000 0.818 741 A HN 0.356 nan 8.150 nan 0.000 0.443 742 M N -0.283 119.323 119.600 0.009 0.000 2.213 742 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 742 M C 2.241 178.528 176.300 -0.023 0.000 1.062 742 M CA 1.365 56.663 55.300 -0.004 0.000 1.105 742 M CB -1.525 31.072 32.600 -0.005 0.000 1.385 742 M HN 0.468 nan 8.290 nan 0.000 0.417 743 A N -0.568 122.226 122.820 -0.045 0.000 2.208 743 A HA 0.387 4.707 4.320 -0.000 0.000 0.209 743 A C 1.525 179.065 177.584 -0.073 0.000 1.161 743 A CA 0.818 52.817 52.037 -0.063 0.000 0.782 743 A CB -0.869 18.079 19.000 -0.088 0.000 0.816 743 A HN 0.646 nan 8.150 nan 0.000 0.477 744 G N -0.130 108.632 108.800 -0.063 0.000 2.298 744 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.287 744 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.287 744 G C 0.185 175.020 174.900 -0.109 0.000 1.075 744 G CA 0.576 45.640 45.100 -0.060 0.000 0.960 744 G HN 1.103 nan 8.290 nan 0.000 0.502 745 S N -0.534 115.055 115.700 -0.185 0.000 2.554 745 S HA 0.736 5.205 4.470 -0.000 0.000 0.278 745 S C 0.415 174.814 174.600 -0.335 0.000 1.242 745 S CA -0.851 57.159 58.200 -0.317 0.000 1.051 745 S CB 0.443 63.334 63.200 -0.516 0.000 0.986 745 S HN 0.413 nan 8.310 nan 0.000 0.502 746 I N 4.319 124.690 120.570 -0.332 0.000 2.390 746 I HA 0.398 4.568 4.170 -0.000 0.000 0.283 746 I C 1.262 177.008 176.117 -0.619 0.000 1.016 746 I CA 0.144 61.233 61.300 -0.352 0.000 1.151 746 I CB 0.196 38.075 38.000 -0.203 0.000 1.293 746 I HN 1.041 nan 8.210 nan 0.000 0.458 747 G N 4.873 113.052 108.800 -1.035 0.000 2.176 747 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 747 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 747 G C 0.823 175.317 174.900 -0.676 0.000 0.979 747 G CA -0.006 44.304 45.100 -1.316 0.000 0.641 747 G HN 0.898 nan 8.290 nan 0.000 0.530 748 G N -0.058 108.312 108.800 -0.717 0.000 4.084 748 G HA2 0.484 4.443 3.960 -0.000 0.000 0.293 748 G HA3 0.484 4.443 3.960 -0.000 0.000 0.293 748 G C 0.088 174.656 174.900 -0.555 0.000 1.303 748 G CA -0.435 44.362 45.100 -0.504 0.000 1.289 748 G HN 0.409 nan 8.290 nan 0.000 0.609 749 Y N 1.432 121.644 120.300 -0.146 0.000 2.928 749 Y HA 0.249 4.798 4.550 -0.001 0.000 0.390 749 Y C 0.702 176.602 175.900 -0.000 0.000 1.101 749 Y CA -0.948 57.121 58.100 -0.052 0.000 1.777 749 Y CB -0.359 38.095 38.460 -0.011 0.000 1.720 749 Y HN 0.566 nan 8.280 nan 0.000 0.484 750 N N -1.920 116.805 118.700 0.042 0.000 2.934 750 N HA 0.659 5.399 4.740 -0.000 0.000 0.253 750 N C 0.135 175.665 175.510 0.034 0.000 1.466 750 N CA -0.535 52.549 53.050 0.057 0.000 0.858 750 N CB 0.817 39.337 38.487 0.055 0.000 1.459 750 N HN -0.052 nan 8.380 nan 0.000 0.532 751 A N -0.335 122.528 122.820 0.072 0.000 1.861 751 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 751 A C 0.767 178.441 177.584 0.149 0.000 1.199 751 A CA 1.658 53.740 52.037 0.076 0.000 0.613 751 A CB -0.967 18.074 19.000 0.069 0.000 0.846 751 A HN 0.998 nan 8.150 nan 0.000 0.446 752 H N -4.961 114.090 119.070 -0.030 0.000 3.345 752 H HA 0.639 5.195 4.556 -0.000 0.000 0.215 752 H C 0.709 176.013 175.328 -0.040 0.000 1.368 752 H CA 0.098 56.123 56.048 -0.038 0.000 1.211 752 H CB -0.212 29.530 29.762 -0.033 0.000 2.467 752 H HN 0.235 nan 8.280 nan 0.000 0.530 753 A N 1.291 124.054 122.820 -0.095 0.000 1.948 753 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 753 A C 2.584 180.060 177.584 -0.179 0.000 1.177 753 A CA 2.067 54.013 52.037 -0.153 0.000 0.636 753 A CB -0.944 18.015 19.000 -0.069 0.000 0.815 753 A HN 0.784 nan 8.150 nan 0.000 0.449 754 A N -0.020 122.722 122.820 -0.130 0.000 1.978 754 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 754 A C 1.958 179.455 177.584 -0.145 0.000 1.170 754 A CA 1.918 53.874 52.037 -0.135 0.000 0.636 754 A CB -0.627 18.320 19.000 -0.089 0.000 0.810 754 A HN 0.563 nan 8.150 nan 0.000 0.448 755 N N 0.165 118.781 118.700 -0.141 0.000 2.084 755 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 755 N C 1.607 177.026 175.510 -0.152 0.000 1.030 755 N CA 1.552 54.533 53.050 -0.114 0.000 0.849 755 N CB -0.331 38.127 38.487 -0.050 0.000 1.012 755 N HN 0.400 nan 8.380 nan 0.000 0.423 756 I N 0.599 121.028 120.570 -0.236 0.000 2.202 756 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 756 I C 2.305 178.331 176.117 -0.153 0.000 1.091 756 I CA 0.704 61.897 61.300 -0.179 0.000 1.368 756 I CB -1.311 36.568 38.000 -0.202 0.000 1.058 756 I HN -0.109 nan 8.210 nan 0.000 0.410 757 V N 1.076 120.859 119.914 -0.218 0.000 2.282 757 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 757 V C 2.627 178.479 176.094 -0.403 0.000 1.057 757 V CA 2.527 64.611 62.300 -0.360 0.000 1.032 757 V CB -1.132 30.406 31.823 -0.474 0.000 0.645 757 V HN 0.449 nan 8.190 nan 0.000 0.447 758 T N 0.176 114.567 114.554 -0.272 0.000 2.746 758 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 758 T C 2.035 176.719 174.700 -0.027 0.000 1.039 758 T CA 1.588 63.600 62.100 -0.147 0.000 1.142 758 T CB -0.451 68.360 68.868 -0.095 0.000 0.866 758 T HN 0.583 nan 8.240 nan 0.000 0.444 759 A N 1.092 123.893 122.820 -0.031 0.000 1.902 759 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 759 A C 2.290 179.901 177.584 0.045 0.000 1.181 759 A CA 1.189 53.231 52.037 0.008 0.000 0.623 759 A CB -0.723 18.274 19.000 -0.006 0.000 0.818 759 A HN 0.530 nan 8.150 nan 0.000 0.443 760 I N -2.038 118.567 120.570 0.058 0.000 2.286 760 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 760 I C 2.331 178.570 176.117 0.204 0.000 1.104 760 I CA 1.068 62.433 61.300 0.109 0.000 1.397 760 I CB -0.434 37.633 38.000 0.112 0.000 1.072 760 I HN 0.310 nan 8.210 nan 0.000 0.417 761 Y N 1.027 121.315 120.300 -0.020 0.000 2.165 761 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 761 Y C 2.457 178.353 175.900 -0.007 0.000 1.155 761 Y CA 1.113 59.204 58.100 -0.014 0.000 1.164 761 Y CB -0.720 37.733 38.460 -0.011 0.000 0.978 761 Y HN 0.103 nan 8.280 nan 0.000 0.513 762 I N -0.819 119.849 120.570 0.164 0.000 2.252 762 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 762 I C 2.525 178.677 176.117 0.059 0.000 1.102 762 I CA 1.157 62.511 61.300 0.090 0.000 1.385 762 I CB -0.595 37.447 38.000 0.070 0.000 1.064 762 I HN 0.115 nan 8.210 nan 0.000 0.414 763 A N -0.380 122.473 122.820 0.056 0.000 1.930 763 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 763 A C 2.071 179.667 177.584 0.020 0.000 1.175 763 A CA 1.435 53.494 52.037 0.036 0.000 0.627 763 A CB -0.890 18.131 19.000 0.035 0.000 0.815 763 A HN 0.571 nan 8.150 nan 0.000 0.443 764 C N -0.737 118.571 119.300 0.014 0.000 2.693 764 C HA 0.494 4.954 4.460 -0.000 0.000 0.286 764 C C 1.767 176.729 174.990 -0.046 0.000 1.277 764 C CA -0.140 58.866 59.018 -0.020 0.000 1.705 764 C CB -1.226 26.493 27.740 -0.035 0.000 1.879 764 C HN 1.038 nan 8.230 nan 0.000 0.607 765 G N 1.304 110.088 108.800 -0.027 0.000 2.198 765 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 765 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 765 G C 0.053 174.908 174.900 -0.075 0.000 1.025 765 G CA 0.127 45.206 45.100 -0.035 0.000 0.769 765 G HN 0.530 nan 8.290 nan 0.000 0.507 766 Q N -0.073 119.652 119.800 -0.125 0.000 2.222 766 Q HA 0.373 4.713 4.340 -0.000 0.000 0.211 766 Q C -0.104 175.843 176.000 -0.089 0.000 1.013 766 Q CA -0.569 55.089 55.803 -0.242 0.000 0.993 766 Q CB 0.517 28.827 28.738 -0.714 0.000 1.151 766 Q HN 0.302 nan 8.270 nan 0.000 0.544 767 D N 0.001 120.359 120.400 -0.070 0.000 2.393 767 D HA 0.261 4.900 4.640 -0.000 0.000 0.232 767 D C 0.335 176.745 176.300 0.183 0.000 1.192 767 D CA -0.116 53.912 54.000 0.047 0.000 0.882 767 D CB 0.921 41.743 40.800 0.037 0.000 1.038 767 D HN 0.518 nan 8.370 nan 0.000 0.499 768 A N 3.785 126.710 122.820 0.174 0.000 2.019 768 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 768 A C 2.049 179.705 177.584 0.121 0.000 1.164 768 A CA 1.587 53.740 52.037 0.192 0.000 0.644 768 A CB -0.237 18.832 19.000 0.116 0.000 0.805 768 A HN 0.610 nan 8.150 nan 0.000 0.449 769 A N -0.828 122.049 122.820 0.095 0.000 2.067 769 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 769 A C 1.915 179.543 177.584 0.073 0.000 1.158 769 A CA 1.312 53.388 52.037 0.065 0.000 0.661 769 A CB -0.410 18.622 19.000 0.053 0.000 0.801 769 A HN 0.652 nan 8.150 nan 0.000 0.452 770 Q N -0.312 119.562 119.800 0.124 0.000 2.482 770 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 770 Q C 1.644 177.703 176.000 0.098 0.000 0.961 770 Q CA 0.319 56.205 55.803 0.137 0.000 0.945 770 Q CB -0.224 28.630 28.738 0.192 0.000 1.012 770 Q HN 0.818 nan 8.270 nan 0.000 0.515 771 N N 0.419 119.130 118.700 0.018 0.000 2.364 771 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 771 N C 1.479 176.950 175.510 -0.066 0.000 1.022 771 N CA 0.748 53.725 53.050 -0.122 0.000 0.883 771 N CB 0.225 38.627 38.487 -0.142 0.000 0.965 771 N HN 0.080 nan 8.380 nan 0.000 0.438 772 V N 0.792 120.696 119.914 -0.018 0.000 2.231 772 V HA -0.199 3.920 4.120 -0.000 0.000 0.248 772 V C 2.539 178.630 176.094 -0.006 0.000 1.054 772 V CA 2.301 64.593 62.300 -0.014 0.000 1.015 772 V CB -1.096 30.730 31.823 0.004 0.000 0.638 772 V HN 0.529 nan 8.190 nan 0.000 0.444 773 G N -1.763 107.050 108.800 0.022 0.000 2.545 773 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 773 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 773 G C 1.729 176.660 174.900 0.053 0.000 1.144 773 G CA 0.738 45.865 45.100 0.045 0.000 0.813 773 G HN 0.475 nan 8.290 nan 0.000 0.531 774 S N 1.128 116.852 115.700 0.041 0.000 2.419 774 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 774 S C 2.485 177.074 174.600 -0.019 0.000 1.016 774 S CA 1.174 59.395 58.200 0.036 0.000 0.974 774 S CB -0.089 63.140 63.200 0.049 0.000 0.786 774 S HN 0.309 nan 8.310 nan 0.000 0.492 775 S N 1.686 117.355 115.700 -0.053 0.000 2.522 775 S HA 0.097 4.566 4.470 -0.000 0.000 0.227 775 S C 0.492 175.093 174.600 0.001 0.000 0.986 775 S CA -0.090 58.073 58.200 -0.062 0.000 0.929 775 S CB -0.247 62.901 63.200 -0.088 0.000 0.769 775 S HN 0.455 nan 8.310 nan 0.000 0.529 776 N N 1.749 120.485 118.700 0.059 0.000 2.294 776 N HA 0.057 4.797 4.740 -0.000 0.000 0.263 776 N C -0.476 175.184 175.510 0.249 0.000 1.281 776 N CA 0.429 53.571 53.050 0.154 0.000 0.846 776 N CB 0.280 38.968 38.487 0.335 0.000 1.061 776 N HN 0.299 nan 8.380 nan 0.000 0.478 777 C N 3.718 123.176 119.300 0.264 0.000 3.181 777 C HA 0.580 5.040 4.460 -0.000 0.000 0.362 777 C C -0.988 174.201 174.990 0.333 0.000 1.125 777 C CA -1.001 58.187 59.018 0.283 0.000 1.265 777 C CB 0.477 28.290 27.740 0.122 0.000 1.632 777 C HN 0.758 nan 8.230 nan 0.000 0.525 778 I N 4.805 125.593 120.570 0.363 0.000 2.418 778 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 778 I C -0.165 176.058 176.117 0.176 0.000 1.008 778 I CA 0.339 61.835 61.300 0.327 0.000 1.104 778 I CB 1.792 40.022 38.000 0.383 0.000 1.264 778 I HN 0.782 nan 8.210 nan 0.000 0.438 779 T N 8.262 122.902 114.554 0.144 0.000 2.749 779 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 779 T C -0.370 174.376 174.700 0.078 0.000 0.970 779 T CA -0.321 61.830 62.100 0.086 0.000 0.980 779 T CB 0.736 69.647 68.868 0.072 0.000 0.924 779 T HN 0.354 nan 8.240 nan 0.000 0.456 780 L N 3.854 125.111 121.223 0.056 0.000 2.362 780 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 780 L C -0.425 176.478 176.870 0.055 0.000 1.002 780 L CA -0.831 54.050 54.840 0.068 0.000 0.818 780 L CB 2.027 44.142 42.059 0.093 0.000 1.298 780 L HN 0.440 nan 8.230 nan 0.000 0.420 781 M N 2.452 122.098 119.600 0.076 0.000 2.457 781 M HA 0.509 4.989 4.480 -0.000 0.000 0.300 781 M C -1.057 175.321 176.300 0.130 0.000 1.141 781 M CA -0.416 54.933 55.300 0.081 0.000 0.901 781 M CB 3.064 35.690 32.600 0.045 0.000 1.687 781 M HN 0.513 nan 8.290 nan 0.000 0.449 782 E N 0.840 121.153 120.200 0.187 0.000 2.390 782 E HA 0.695 5.045 4.350 -0.000 0.000 0.277 782 E C -1.534 175.146 176.600 0.135 0.000 0.939 782 E CA -0.700 55.794 56.400 0.157 0.000 0.769 782 E CB 2.452 32.259 29.700 0.177 0.000 1.251 782 E HN 0.797 nan 8.360 nan 0.000 0.450 783 A N 1.700 124.566 122.820 0.076 0.000 2.388 783 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 783 A C -0.223 177.392 177.584 0.052 0.000 1.095 783 A CA 0.113 52.185 52.037 0.058 0.000 0.791 783 A CB 1.069 20.090 19.000 0.034 0.000 1.029 783 A HN 0.339 nan 8.150 nan 0.000 0.489 784 S N 0.346 116.080 115.700 0.057 0.000 2.661 784 S HA 0.814 5.284 4.470 -0.000 0.000 0.285 784 S C -0.006 174.612 174.600 0.030 0.000 1.138 784 S CA 0.638 58.863 58.200 0.042 0.000 0.855 784 S CB 1.201 64.456 63.200 0.091 0.000 1.136 784 S HN 2.745 nan 8.310 nan 0.000 0.484 785 G N 2.572 111.383 108.800 0.018 0.000 2.814 785 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.677 785 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.677 785 G C -2.198 172.706 174.900 0.008 0.000 1.429 785 G CA -0.298 44.811 45.100 0.015 0.000 0.868 785 G HN 0.602 nan 8.290 nan 0.000 0.553 786 P HA -0.036 nan 4.420 nan 0.000 0.219 786 P C 1.492 178.795 177.300 0.004 0.000 1.144 786 P CA 2.378 65.480 63.100 0.004 0.000 0.806 786 P CB 0.051 31.753 31.700 0.004 0.000 0.771 787 T N -4.808 109.750 114.554 0.008 0.000 3.091 787 T HA 0.197 4.547 4.350 -0.000 0.000 0.277 787 T C 0.327 175.033 174.700 0.010 0.000 0.996 787 T CA -0.373 61.732 62.100 0.008 0.000 0.897 787 T CB -0.631 68.243 68.868 0.009 0.000 1.109 787 T HN 0.094 nan 8.240 nan 0.000 0.534 788 N N 1.380 120.088 118.700 0.012 0.000 2.741 788 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 788 N C 0.711 176.233 175.510 0.021 0.000 1.115 788 N CA 0.637 53.697 53.050 0.016 0.000 0.724 788 N CB -0.366 38.129 38.487 0.012 0.000 1.090 788 N HN 0.410 nan 8.380 nan 0.000 0.558 789 E N -0.002 120.211 120.200 0.021 0.000 2.364 789 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 789 E C -0.068 176.548 176.600 0.027 0.000 0.990 789 E CA 0.469 56.881 56.400 0.021 0.000 0.886 789 E CB 0.299 30.008 29.700 0.016 0.000 0.866 789 E HN 0.363 nan 8.360 nan 0.000 0.493 790 D N 0.909 121.329 120.400 0.034 0.000 2.329 790 D HA 0.202 4.842 4.640 -0.000 0.000 0.246 790 D C -0.231 176.104 176.300 0.059 0.000 1.111 790 D CA -0.403 53.623 54.000 0.043 0.000 0.941 790 D CB 1.439 42.267 40.800 0.047 0.000 1.169 790 D HN -0.087 nan 8.370 nan 0.000 0.441 791 L N 2.394 123.653 121.223 0.059 0.000 2.280 791 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 791 L C -1.410 175.515 176.870 0.091 0.000 1.023 791 L CA -0.779 54.101 54.840 0.067 0.000 0.819 791 L CB 0.692 42.771 42.059 0.033 0.000 1.212 791 L HN 0.249 nan 8.230 nan 0.000 0.420 792 Y N 6.225 126.533 120.300 0.012 0.000 2.326 792 Y HA 0.626 5.175 4.550 -0.001 0.000 0.337 792 Y C -0.808 175.102 175.900 0.016 0.000 1.023 792 Y CA -0.483 57.625 58.100 0.012 0.000 1.143 792 Y CB 1.031 39.497 38.460 0.010 0.000 1.183 792 Y HN 0.666 nan 8.280 nan 0.000 0.485 793 I N 5.915 126.069 120.570 -0.695 0.000 2.730 793 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 793 I C -1.470 174.269 176.117 -0.631 0.000 1.089 793 I CA -0.420 60.591 61.300 -0.481 0.000 1.041 793 I CB 1.797 39.675 38.000 -0.204 0.000 1.235 793 I HN 0.768 nan 8.210 nan 0.000 0.423 794 S N 5.710 121.208 115.700 -0.337 0.000 2.541 794 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 794 S C -1.378 173.187 174.600 -0.058 0.000 1.133 794 S CA -0.656 57.430 58.200 -0.190 0.000 0.876 794 S CB 1.464 64.613 63.200 -0.084 0.000 1.105 794 S HN 0.698 nan 8.310 nan 0.000 0.470 795 C N 2.288 121.570 119.300 -0.030 0.000 2.441 795 C HA 0.845 5.305 4.460 -0.000 0.000 0.318 795 C C -0.173 174.829 174.990 0.019 0.000 1.222 795 C CA -0.346 58.678 59.018 0.010 0.000 1.474 795 C CB 1.202 28.943 27.740 0.003 0.000 2.125 795 C HN 0.968 nan 8.230 nan 0.000 0.479 796 T N 4.748 119.330 114.554 0.046 0.000 2.809 796 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 796 T C -0.477 174.256 174.700 0.056 0.000 0.992 796 T CA -0.248 61.866 62.100 0.024 0.000 0.957 796 T CB 0.787 69.650 68.868 -0.009 0.000 0.942 796 T HN 0.564 nan 8.240 nan 0.000 0.439 797 M N 5.251 124.870 119.600 0.032 0.000 2.018 797 M HA 0.282 4.762 4.480 -0.000 0.000 0.311 797 M C -1.899 174.410 176.300 0.015 0.000 0.928 797 M CA -2.124 53.213 55.300 0.063 0.000 0.911 797 M CB 2.589 35.222 32.600 0.054 0.000 1.447 797 M HN 0.264 nan 8.290 nan 0.000 0.407 798 P HA -0.006 nan 4.420 nan 0.000 0.241 798 P C 0.067 177.365 177.300 -0.004 0.000 1.191 798 P CA 0.678 63.737 63.100 -0.068 0.000 0.771 798 P CB 0.278 31.849 31.700 -0.216 0.000 0.929 799 S N -0.676 115.058 115.700 0.055 0.000 2.399 799 S HA 0.371 4.840 4.470 -0.000 0.000 0.198 799 S C -0.138 174.509 174.600 0.078 0.000 1.294 799 S CA -0.689 57.550 58.200 0.064 0.000 1.237 799 S CB -1.050 62.202 63.200 0.087 0.000 1.286 799 S HN -0.077 nan 8.310 nan 0.000 0.404 800 I N 2.162 122.775 120.570 0.072 0.000 2.363 800 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 800 I C 0.026 176.206 176.117 0.105 0.000 1.075 800 I CA -0.125 61.240 61.300 0.107 0.000 1.333 800 I CB 0.592 38.646 38.000 0.090 0.000 1.415 800 I HN 0.416 nan 8.210 nan 0.000 0.502 801 E N 7.352 127.641 120.200 0.148 0.000 2.046 801 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 801 E C -0.699 175.916 176.600 0.024 0.000 0.989 801 E CA -0.087 56.367 56.400 0.091 0.000 0.798 801 E CB 1.573 31.336 29.700 0.105 0.000 1.086 801 E HN 0.478 nan 8.360 nan 0.000 0.399 802 I N 1.504 122.047 120.570 -0.044 0.000 3.102 802 I HA 0.732 4.902 4.170 -0.000 0.000 0.310 802 I C -0.734 175.311 176.117 -0.121 0.000 1.246 802 I CA -0.603 60.605 61.300 -0.155 0.000 0.979 802 I CB 2.231 40.158 38.000 -0.122 0.000 1.267 802 I HN 0.564 nan 8.210 nan 0.000 0.451 803 G N 0.462 109.170 108.800 -0.152 0.000 2.673 803 G HA2 0.433 4.393 3.960 -0.000 0.000 0.292 803 G HA3 0.433 4.393 3.960 -0.000 0.000 0.292 803 G C -0.425 174.403 174.900 -0.119 0.000 1.450 803 G CA 0.245 45.274 45.100 -0.117 0.000 0.837 803 G HN 0.601 nan 8.290 nan 0.000 0.505 804 T N -2.665 111.827 114.554 -0.103 0.000 3.040 804 T HA 0.472 4.822 4.350 -0.000 0.000 0.266 804 T C 0.114 174.763 174.700 -0.085 0.000 1.005 804 T CA 0.020 62.066 62.100 -0.090 0.000 0.906 804 T CB 0.398 69.221 68.868 -0.075 0.000 1.082 804 T HN 0.580 nan 8.240 nan 0.000 0.531 805 V N 0.897 120.753 119.914 -0.095 0.000 2.789 805 V HA 0.812 4.932 4.120 -0.000 0.000 0.311 805 V C 0.670 176.718 176.094 -0.076 0.000 1.073 805 V CA 0.080 62.327 62.300 -0.089 0.000 0.921 805 V CB 0.988 32.739 31.823 -0.121 0.000 1.009 805 V HN 0.892 nan 8.190 nan 0.000 0.426 806 G N 2.628 111.395 108.800 -0.055 0.000 2.746 806 G HA2 0.421 4.380 3.960 -0.000 0.000 0.685 806 G HA3 0.421 4.380 3.960 -0.000 0.000 0.685 806 G C 0.538 175.416 174.900 -0.037 0.000 1.350 806 G CA -0.174 44.901 45.100 -0.041 0.000 0.837 806 G HN 2.355 nan 8.290 nan 0.000 0.564 807 G N -0.397 108.389 108.800 -0.024 0.000 2.596 807 G HA2 0.141 4.101 3.960 -0.000 0.000 0.295 807 G HA3 0.141 4.101 3.960 -0.000 0.000 0.295 807 G C 1.985 176.875 174.900 -0.015 0.000 1.240 807 G CA 2.090 47.180 45.100 -0.018 0.000 0.985 807 G HN 2.528 nan 8.290 nan 0.000 0.555 808 G N -0.633 108.157 108.800 -0.017 0.000 2.509 808 G HA2 0.157 4.117 3.960 -0.000 0.000 0.218 808 G HA3 0.157 4.117 3.960 -0.000 0.000 0.218 808 G C 1.845 176.731 174.900 -0.022 0.000 1.124 808 G CA 2.257 47.351 45.100 -0.010 0.000 0.776 808 G HN 1.940 nan 8.290 nan 0.000 0.547 809 T N -1.719 112.812 114.554 -0.039 0.000 3.163 809 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 809 T C 1.770 176.446 174.700 -0.039 0.000 1.156 809 T CA 0.805 62.878 62.100 -0.045 0.000 1.072 809 T CB -0.198 68.633 68.868 -0.061 0.000 0.937 809 T HN 0.106 nan 8.240 nan 0.000 0.528 810 N N 0.737 119.417 118.700 -0.032 0.000 2.422 810 N HA 0.256 4.996 4.740 -0.000 0.000 0.181 810 N C 0.212 175.698 175.510 -0.040 0.000 1.080 810 N CA 0.133 53.163 53.050 -0.033 0.000 0.893 810 N CB -0.110 38.361 38.487 -0.026 0.000 0.973 810 N HN 0.499 nan 8.380 nan 0.000 0.456 811 L N 0.802 122.005 121.223 -0.034 0.000 2.371 811 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 811 L C 1.664 178.496 176.870 -0.063 0.000 1.124 811 L CA -0.431 54.381 54.840 -0.046 0.000 0.816 811 L CB 1.177 43.235 42.059 -0.001 0.000 1.129 811 L HN -0.061 nan 8.230 nan 0.000 0.448 812 L N 2.472 123.632 121.223 -0.105 0.000 2.017 812 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 812 L C -0.407 176.418 176.870 -0.075 0.000 1.073 812 L CA 1.495 56.274 54.840 -0.101 0.000 0.745 812 L CB -1.414 40.560 42.059 -0.142 0.000 0.894 812 L HN 0.597 nan 8.230 nan 0.000 0.432 813 P HA -0.172 nan 4.420 nan 0.000 0.216 813 P C 1.382 178.669 177.300 -0.022 0.000 1.153 813 P CA 1.038 64.115 63.100 -0.039 0.000 0.848 813 P CB -0.063 31.625 31.700 -0.020 0.000 0.787 814 Q N -0.252 119.537 119.800 -0.017 0.000 2.230 814 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 814 Q C 1.943 177.929 176.000 -0.022 0.000 0.963 814 Q CA 1.306 57.101 55.803 -0.014 0.000 0.866 814 Q CB -1.114 27.617 28.738 -0.011 0.000 0.931 814 Q HN 0.458 nan 8.270 nan 0.000 0.452 815 Q N 0.594 120.376 119.800 -0.030 0.000 2.167 815 Q HA 0.020 4.359 4.340 -0.000 0.000 0.202 815 Q C 2.083 178.069 176.000 -0.023 0.000 0.970 815 Q CA 1.186 56.971 55.803 -0.030 0.000 0.855 815 Q CB -0.136 28.579 28.738 -0.037 0.000 0.911 815 Q HN 0.500 nan 8.270 nan 0.000 0.438 816 A N 0.175 122.981 122.820 -0.023 0.000 1.933 816 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 816 A C 2.248 179.829 177.584 -0.004 0.000 1.175 816 A CA 1.175 53.203 52.037 -0.015 0.000 0.628 816 A CB -0.766 18.223 19.000 -0.019 0.000 0.814 816 A HN 0.464 nan 8.150 nan 0.000 0.444 817 C N -0.935 118.363 119.300 -0.003 0.000 2.457 817 C HA 0.053 4.513 4.460 -0.000 0.000 0.278 817 C C 2.603 177.597 174.990 0.007 0.000 1.309 817 C CA 0.766 59.788 59.018 0.006 0.000 1.735 817 C CB -1.405 26.339 27.740 0.007 0.000 1.992 817 C HN 0.621 nan 8.230 nan 0.000 0.493 818 L N 0.267 121.487 121.223 -0.005 0.000 2.093 818 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 818 L C 2.749 179.625 176.870 0.009 0.000 1.085 818 L CA 1.472 56.308 54.840 -0.007 0.000 0.755 818 L CB -0.672 41.373 42.059 -0.023 0.000 0.904 818 L HN 0.449 nan 8.230 nan 0.000 0.435 819 Q N -0.702 119.102 119.800 0.007 0.000 2.119 819 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 819 Q C 2.332 178.350 176.000 0.029 0.000 0.972 819 Q CA 1.346 57.157 55.803 0.013 0.000 0.847 819 Q CB -0.110 28.629 28.738 0.002 0.000 0.903 819 Q HN 0.499 nan 8.270 nan 0.000 0.433 820 M N 0.088 119.706 119.600 0.031 0.000 2.144 820 M HA -0.208 4.271 4.480 -0.000 0.000 0.260 820 M C 1.673 178.025 176.300 0.087 0.000 1.067 820 M CA 1.422 56.749 55.300 0.046 0.000 1.095 820 M CB -0.051 32.574 32.600 0.042 0.000 1.365 820 M HN 0.238 nan 8.290 nan 0.000 0.406 821 L N -1.282 120.001 121.223 0.101 0.000 2.509 821 L HA 0.159 4.499 4.340 -0.000 0.000 0.222 821 L C 1.259 178.255 176.870 0.210 0.000 1.123 821 L CA 0.239 55.192 54.840 0.188 0.000 0.856 821 L CB -0.287 41.823 42.059 0.086 0.000 0.985 821 L HN 0.575 nan 8.230 nan 0.000 0.456 822 G N 0.844 109.711 108.800 0.112 0.000 2.160 822 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 822 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 822 G C 0.534 175.478 174.900 0.072 0.000 1.022 822 G CA 0.363 45.516 45.100 0.089 0.000 0.741 822 G HN 0.361 nan 8.290 nan 0.000 0.508 823 V N -3.414 116.526 119.914 0.045 0.000 3.166 823 V HA 0.489 4.609 4.120 -0.000 0.000 0.332 823 V C 0.632 176.720 176.094 -0.010 0.000 1.434 823 V CA 0.313 62.622 62.300 0.015 0.000 1.121 823 V CB 0.869 32.690 31.823 -0.004 0.000 1.062 823 V HN 0.417 nan 8.190 nan 0.000 0.489 824 Q N 2.062 121.858 119.800 -0.007 0.000 2.337 824 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 824 Q C 0.747 176.731 176.000 -0.026 0.000 1.002 824 Q CA 1.819 57.610 55.803 -0.021 0.000 0.888 824 Q CB 1.000 29.728 28.738 -0.017 0.000 1.222 824 Q HN 1.172 nan 8.270 nan 0.000 0.400 825 G N 2.576 111.353 108.800 -0.040 0.000 2.698 825 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.233 825 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.233 825 G C -0.600 174.266 174.900 -0.057 0.000 1.352 825 G CA -0.296 44.777 45.100 -0.046 0.000 0.879 825 G HN 1.027 nan 8.290 nan 0.000 0.567 826 A N -1.194 121.589 122.820 -0.061 0.000 2.425 826 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 826 A C 0.950 178.512 177.584 -0.036 0.000 1.084 826 A CA 0.794 52.786 52.037 -0.076 0.000 0.781 826 A CB 0.595 19.550 19.000 -0.074 0.000 1.019 826 A HN 2.313 nan 8.150 nan 0.000 0.490 827 C N 3.642 122.921 119.300 -0.034 0.000 2.252 827 C HA 0.391 4.851 4.460 -0.000 0.000 0.342 827 C C 1.451 176.450 174.990 0.016 0.000 1.110 827 C CA -0.746 58.269 59.018 -0.005 0.000 1.581 827 C CB -1.873 25.866 27.740 -0.002 0.000 2.087 827 C HN 0.992 nan 8.230 nan 0.000 0.500 828 K N 1.948 122.362 120.400 0.024 0.000 2.103 828 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 828 K C 1.495 178.123 176.600 0.047 0.000 1.048 828 K CA 1.970 58.282 56.287 0.042 0.000 0.930 828 K CB 0.007 32.528 32.500 0.034 0.000 0.716 828 K HN 0.685 nan 8.250 nan 0.000 0.444 829 D N -0.247 120.175 120.400 0.035 0.000 2.269 829 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 829 D C -0.041 176.283 176.300 0.040 0.000 0.963 829 D CA 0.862 54.882 54.000 0.034 0.000 0.864 829 D CB 0.043 40.858 40.800 0.026 0.000 0.936 829 D HN 0.073 nan 8.370 nan 0.000 0.505 830 N N -0.156 118.570 118.700 0.044 0.000 3.151 830 N HA 0.119 4.858 4.740 -0.000 0.000 0.219 830 N C -2.991 172.548 175.510 0.048 0.000 1.434 830 N CA -1.132 51.947 53.050 0.048 0.000 0.767 830 N CB 1.061 39.569 38.487 0.035 0.000 1.564 830 N HN -0.303 nan 8.380 nan 0.000 0.612 831 P HA 0.162 nan 4.420 nan 0.000 0.258 831 P C 0.855 178.168 177.300 0.021 0.000 1.172 831 P CA 1.287 64.421 63.100 0.057 0.000 0.762 831 P CB 0.393 32.224 31.700 0.219 0.000 0.764 832 G N 3.061 111.840 108.800 -0.036 0.000 2.259 832 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 832 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 832 G C 1.201 176.089 174.900 -0.019 0.000 1.001 832 G CA 0.225 45.308 45.100 -0.029 0.000 0.627 832 G HN 0.478 nan 8.290 nan 0.000 0.501 833 E N 1.070 121.265 120.200 -0.007 0.000 2.153 833 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 833 E C 2.293 178.889 176.600 -0.007 0.000 0.988 833 E CA 1.670 58.070 56.400 0.000 0.000 0.811 833 E CB -0.212 29.495 29.700 0.012 0.000 0.746 833 E HN 0.498 nan 8.360 nan 0.000 0.466 834 N N -0.219 118.470 118.700 -0.019 0.000 2.142 834 N HA -0.073 4.666 4.740 -0.000 0.000 0.186 834 N C 1.472 176.958 175.510 -0.040 0.000 1.023 834 N CA 1.383 54.419 53.050 -0.023 0.000 0.852 834 N CB -0.458 38.010 38.487 -0.032 0.000 0.998 834 N HN 0.233 nan 8.380 nan 0.000 0.424 835 A N 1.188 123.978 122.820 -0.050 0.000 1.898 835 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 835 A C 2.227 179.784 177.584 -0.045 0.000 1.181 835 A CA 1.087 53.090 52.037 -0.057 0.000 0.620 835 A CB -0.330 18.633 19.000 -0.062 0.000 0.819 835 A HN 0.220 nan 8.150 nan 0.000 0.442 836 R N -1.133 119.349 120.500 -0.031 0.000 2.075 836 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 836 R C 2.480 178.760 176.300 -0.033 0.000 1.126 836 R CA 1.540 57.627 56.100 -0.023 0.000 0.963 836 R CB -0.254 30.040 30.300 -0.010 0.000 0.858 836 R HN 0.623 nan 8.270 nan 0.000 0.435 837 Q N 1.070 120.851 119.800 -0.032 0.000 2.084 837 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 837 Q C 1.902 177.832 176.000 -0.118 0.000 0.978 837 Q CA 1.367 57.140 55.803 -0.050 0.000 0.844 837 Q CB -0.291 28.443 28.738 -0.006 0.000 0.898 837 Q HN 0.223 nan 8.270 nan 0.000 0.426 838 L N 0.192 121.355 121.223 -0.100 0.000 2.046 838 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 838 L C 2.092 178.905 176.870 -0.094 0.000 1.077 838 L CA 2.260 57.029 54.840 -0.117 0.000 0.747 838 L CB -1.176 40.830 42.059 -0.089 0.000 0.896 838 L HN 0.274 nan 8.230 nan 0.000 0.432 839 A N -0.506 122.278 122.820 -0.060 0.000 1.933 839 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 839 A C 2.386 179.943 177.584 -0.045 0.000 1.175 839 A CA 1.642 53.662 52.037 -0.028 0.000 0.628 839 A CB -0.504 18.488 19.000 -0.014 0.000 0.814 839 A HN 0.512 nan 8.150 nan 0.000 0.444 840 R N -0.619 119.838 120.500 -0.072 0.000 2.092 840 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 840 R C 1.970 178.193 176.300 -0.128 0.000 1.119 840 R CA 1.425 57.478 56.100 -0.078 0.000 0.970 840 R CB -0.501 29.759 30.300 -0.065 0.000 0.864 840 R HN 0.570 nan 8.270 nan 0.000 0.440 841 I N 0.453 120.890 120.570 -0.222 0.000 2.226 841 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 841 I C 2.332 178.360 176.117 -0.148 0.000 1.100 841 I CA 1.063 62.183 61.300 -0.299 0.000 1.374 841 I CB -0.243 37.477 38.000 -0.467 0.000 1.057 841 I HN -0.057 nan 8.210 nan 0.000 0.413 842 V N 0.033 119.895 119.914 -0.087 0.000 2.295 842 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 842 V C 2.583 178.654 176.094 -0.039 0.000 1.049 842 V CA 2.027 64.309 62.300 -0.031 0.000 1.024 842 V CB -0.485 31.363 31.823 0.041 0.000 0.648 842 V HN 0.641 nan 8.190 nan 0.000 0.447 843 C N 0.734 120.013 119.300 -0.035 0.000 2.429 843 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 843 C C 2.932 177.901 174.990 -0.035 0.000 1.262 843 C CA 0.932 59.933 59.018 -0.028 0.000 1.733 843 C CB -1.515 26.213 27.740 -0.020 0.000 2.010 843 C HN 0.654 nan 8.230 nan 0.000 0.483 844 G N -0.584 108.190 108.800 -0.044 0.000 2.408 844 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 844 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 844 G C 1.762 176.644 174.900 -0.030 0.000 1.150 844 G CA 1.548 46.628 45.100 -0.033 0.000 0.776 844 G HN 0.544 nan 8.290 nan 0.000 0.542 845 T N 0.831 115.360 114.554 -0.041 0.000 2.821 845 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 845 T C 2.509 177.180 174.700 -0.049 0.000 1.046 845 T CA 0.975 63.054 62.100 -0.036 0.000 1.139 845 T CB -0.191 68.653 68.868 -0.040 0.000 0.871 845 T HN 0.045 nan 8.240 nan 0.000 0.454 846 V N 1.713 121.590 119.914 -0.062 0.000 2.287 846 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 846 V C 2.469 178.533 176.094 -0.050 0.000 1.053 846 V CA 1.840 64.090 62.300 -0.083 0.000 1.027 846 V CB -0.560 31.220 31.823 -0.070 0.000 0.646 846 V HN 0.479 nan 8.190 nan 0.000 0.447 847 M N -0.363 119.218 119.600 -0.032 0.000 2.149 847 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 847 M C 2.111 178.405 176.300 -0.010 0.000 1.064 847 M CA 2.173 57.460 55.300 -0.022 0.000 1.102 847 M CB -0.262 32.318 32.600 -0.033 0.000 1.369 847 M HN 0.374 nan 8.290 nan 0.000 0.408 848 A N -0.137 122.678 122.820 -0.008 0.000 1.898 848 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 848 A C 2.243 179.845 177.584 0.030 0.000 1.181 848 A CA 1.746 53.788 52.037 0.008 0.000 0.620 848 A CB -1.546 17.460 19.000 0.010 0.000 0.819 848 A HN 0.616 nan 8.150 nan 0.000 0.442 849 G N -0.530 108.284 108.800 0.022 0.000 2.402 849 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 849 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 849 G C 1.405 176.443 174.900 0.231 0.000 1.162 849 G CA 0.928 46.084 45.100 0.092 0.000 0.777 849 G HN 0.474 nan 8.290 nan 0.000 0.539 850 E N 0.376 120.649 120.200 0.122 0.000 2.051 850 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 850 E C 2.615 179.261 176.600 0.078 0.000 0.991 850 E CA 0.303 56.781 56.400 0.130 0.000 0.799 850 E CB -0.438 29.302 29.700 0.066 0.000 0.748 850 E HN 0.382 nan 8.360 nan 0.000 0.449 851 L N 0.629 121.880 121.223 0.046 0.000 1.989 851 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 851 L C 2.698 179.584 176.870 0.026 0.000 1.071 851 L CA 1.374 56.228 54.840 0.023 0.000 0.749 851 L CB -0.349 41.717 42.059 0.011 0.000 0.890 851 L HN 0.133 nan 8.230 nan 0.000 0.431 852 S N -0.462 115.263 115.700 0.041 0.000 2.355 852 S HA -0.184 4.285 4.470 -0.000 0.000 0.222 852 S C 1.806 176.408 174.600 0.004 0.000 1.031 852 S CA 1.322 59.539 58.200 0.029 0.000 0.993 852 S CB -0.189 63.037 63.200 0.044 0.000 0.859 852 S HN 0.295 nan 8.310 nan 0.000 0.453 853 L N 1.607 122.826 121.223 -0.006 0.000 2.056 853 L HA 0.073 4.412 4.340 -0.000 0.000 0.207 853 L C 2.178 179.006 176.870 -0.070 0.000 1.078 853 L CA 1.776 56.551 54.840 -0.109 0.000 0.749 853 L CB -0.667 41.188 42.059 -0.339 0.000 0.901 853 L HN 0.288 nan 8.230 nan 0.000 0.433 854 M N -0.651 118.932 119.600 -0.028 0.000 2.159 854 M HA -0.125 4.354 4.480 -0.000 0.000 0.263 854 M C 2.397 178.689 176.300 -0.013 0.000 1.063 854 M CA 1.694 56.985 55.300 -0.016 0.000 1.110 854 M CB -1.672 30.931 32.600 0.005 0.000 1.374 854 M HN 0.432 nan 8.290 nan 0.000 0.411 855 A N 0.215 123.029 122.820 -0.009 0.000 1.898 855 A HA 0.031 4.350 4.320 -0.000 0.000 0.216 855 A C 2.446 180.022 177.584 -0.013 0.000 1.181 855 A CA 2.006 54.039 52.037 -0.006 0.000 0.620 855 A CB -0.854 18.145 19.000 -0.001 0.000 0.819 855 A HN 0.471 nan 8.150 nan 0.000 0.442 856 A N -0.313 122.493 122.820 -0.022 0.000 1.902 856 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 856 A C 2.154 179.720 177.584 -0.029 0.000 1.181 856 A CA 1.460 53.481 52.037 -0.027 0.000 0.623 856 A CB -0.554 18.423 19.000 -0.039 0.000 0.818 856 A HN 0.467 nan 8.150 nan 0.000 0.443 857 L N -0.984 120.218 121.223 -0.035 0.000 2.093 857 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 857 L C 3.052 179.910 176.870 -0.020 0.000 1.085 857 L CA 0.920 55.741 54.840 -0.032 0.000 0.755 857 L CB -0.464 41.572 42.059 -0.038 0.000 0.904 857 L HN 0.434 nan 8.230 nan 0.000 0.435 858 A N -0.062 122.750 122.820 -0.014 0.000 1.898 858 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 858 A C 2.423 180.003 177.584 -0.007 0.000 1.181 858 A CA 1.545 53.577 52.037 -0.007 0.000 0.620 858 A CB -0.534 18.464 19.000 -0.003 0.000 0.819 858 A HN 0.370 nan 8.150 nan 0.000 0.442 859 A N -1.459 121.356 122.820 -0.008 0.000 2.072 859 A HA 0.453 4.773 4.320 -0.000 0.000 0.216 859 A C 1.576 179.155 177.584 -0.008 0.000 1.156 859 A CA 1.377 53.410 52.037 -0.007 0.000 0.701 859 A CB -1.045 17.951 19.000 -0.006 0.000 0.816 859 A HN 2.116 nan 8.150 nan 0.000 0.458 860 G N 0.000 108.793 108.800 -0.012 0.000 5.446 860 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925