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 1dqa_1_D DATA FIRST_RESID 477 DATA SEQUENCE PAYKLETLIE THERGVSIRR QLLSKKLSEP SSLQYLPYRD YNYSLVMGAC DATA SEQUENCE CENVIGYMPI PVGVAGPLCL DEKEFQVPMA TTEGCLVAST NRGCRAIGLG DATA SEQUENCE GGASSRVLAD GMTRGPVVRL PRACDSAEVK AWLETSEGFA VIKEAFDSTS DATA SEQUENCE RFARLQKLHT SIAGRNLYIR FQSRSGDAMG MNMISKGTEK ALSKLHEYFP DATA SEQUENCE EMQILAVSGN YCTDKKPAAI NWIEGRGKSV VCEAVIPAKV VREVLKTTTE DATA SEQUENCE AMIEVNINKN LVGSAMAGSI GGYNAHAANI VTAIYIACGQ DAAQNVGSSN DATA SEQUENCE CITLMEASGP TNEDLYISCT MPSIEIGTVG GGTNLLPQQA CLQMLGVQGA DATA SEQUENCE CKDNPGENAR QLARIVCGTV MAGELSLMAA LAAGHLVKSH MIHNRS 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 477 P HA 0.000 nan 4.420 nan 0.000 0.216 477 P C 0.000 177.033 177.300 -0.446 0.000 1.155 477 P CA 0.000 62.840 63.100 -0.434 0.000 0.800 477 P CB 0.000 31.322 31.700 -0.630 0.000 0.726 478 A N 2.285 124.949 122.820 -0.261 0.000 1.948 478 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 478 A C 1.667 179.191 177.584 -0.101 0.000 1.177 478 A CA 1.983 53.940 52.037 -0.134 0.000 0.636 478 A CB -1.102 17.876 19.000 -0.037 0.000 0.815 478 A HN 0.711 nan 8.150 nan 0.000 0.449 479 Y N -1.483 118.810 120.300 -0.012 0.000 2.639 479 Y HA 0.190 4.740 4.550 -0.001 0.000 0.297 479 Y C 1.471 177.369 175.900 -0.002 0.000 1.151 479 Y CA 1.026 59.122 58.100 -0.005 0.000 1.335 479 Y CB -0.343 38.117 38.460 0.001 0.000 0.994 479 Y HN 0.176 nan 8.280 nan 0.000 0.548 480 K N 0.482 120.771 120.400 -0.185 0.000 2.372 480 K HA 0.242 4.562 4.320 -0.001 0.000 0.200 480 K C 1.358 177.917 176.600 -0.067 0.000 1.022 480 K CA -0.100 56.133 56.287 -0.090 0.000 1.125 480 K CB 0.122 32.518 32.500 -0.173 0.000 0.855 480 K HN 0.363 nan 8.250 nan 0.000 0.524 481 L N 0.951 122.135 121.223 -0.065 0.000 2.021 481 L HA -0.275 4.064 4.340 -0.001 0.000 0.215 481 L C 1.621 178.461 176.870 -0.051 0.000 1.074 481 L CA 1.586 56.392 54.840 -0.058 0.000 0.760 481 L CB -0.293 41.734 42.059 -0.053 0.000 0.889 481 L HN 0.203 nan 8.230 nan 0.000 0.433 482 E N -0.697 119.482 120.200 -0.035 0.000 2.265 482 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 482 E C 2.027 178.578 176.600 -0.080 0.000 0.996 482 E CA 1.440 57.796 56.400 -0.072 0.000 0.832 482 E CB -0.218 29.469 29.700 -0.022 0.000 0.756 482 E HN 0.428 nan 8.360 nan 0.000 0.491 483 T N 0.381 114.912 114.554 -0.038 0.000 2.777 483 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 483 T C 1.736 176.412 174.700 -0.041 0.000 1.040 483 T CA 0.893 62.976 62.100 -0.029 0.000 1.141 483 T CB -0.053 68.808 68.868 -0.011 0.000 0.868 483 T HN 0.115 nan 8.240 nan 0.000 0.444 484 L N -0.294 120.901 121.223 -0.047 0.000 2.221 484 L HA 0.326 4.666 4.340 -0.001 0.000 0.202 484 L C 1.119 177.961 176.870 -0.047 0.000 1.074 484 L CA 0.338 55.151 54.840 -0.045 0.000 0.795 484 L CB -0.412 41.619 42.059 -0.046 0.000 0.960 484 L HN 0.169 nan 8.230 nan 0.000 0.458 485 I N -0.278 120.258 120.570 -0.056 0.000 3.021 485 I HA 0.015 4.185 4.170 -0.001 0.000 0.303 485 I C 1.330 177.406 176.117 -0.069 0.000 1.044 485 I CA -0.164 61.104 61.300 -0.053 0.000 1.266 485 I CB 0.833 38.804 38.000 -0.048 0.000 1.447 485 I HN 0.111 nan 8.210 nan 0.000 0.593 486 E N 1.346 121.514 120.200 -0.052 0.000 2.004 486 E HA -0.025 4.325 4.350 -0.001 0.000 0.193 486 E C 0.226 176.777 176.600 -0.080 0.000 0.985 486 E CA 0.921 57.289 56.400 -0.052 0.000 0.832 486 E CB -0.201 29.487 29.700 -0.021 0.000 0.787 486 E HN 0.610 nan 8.360 nan 0.000 0.466 487 T N 0.611 115.145 114.554 -0.033 0.000 2.898 487 T HA 0.048 4.398 4.350 -0.001 0.000 0.301 487 T C 0.647 175.335 174.700 -0.019 0.000 1.049 487 T CA -0.054 62.050 62.100 0.007 0.000 1.095 487 T CB 0.617 69.528 68.868 0.072 0.000 0.976 487 T HN 0.213 nan 8.240 nan 0.000 0.539 488 H N 0.544 119.667 119.070 0.087 0.000 2.363 488 H HA -0.016 4.540 4.556 -0.001 0.000 0.301 488 H C 2.265 177.624 175.328 0.053 0.000 1.074 488 H CA 1.543 57.642 56.048 0.085 0.000 1.354 488 H CB 0.218 30.085 29.762 0.175 0.000 1.397 488 H HN 0.760 nan 8.280 nan 0.000 0.516 489 E N 0.953 121.318 120.200 0.276 0.000 2.085 489 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 489 E C 2.306 179.013 176.600 0.178 0.000 0.994 489 E CA 0.850 57.402 56.400 0.254 0.000 0.801 489 E CB 0.085 29.965 29.700 0.300 0.000 0.743 489 E HN 0.315 nan 8.360 nan 0.000 0.453 490 R N -0.474 120.097 120.500 0.119 0.000 2.115 490 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 490 R C 2.293 178.605 176.300 0.020 0.000 1.111 490 R CA 1.293 57.438 56.100 0.075 0.000 0.976 490 R CB -0.349 29.979 30.300 0.046 0.000 0.870 490 R HN 0.259 nan 8.270 nan 0.000 0.445 491 G N -0.207 108.590 108.800 -0.004 0.000 2.408 491 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 491 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 491 G C 1.341 176.197 174.900 -0.073 0.000 1.150 491 G CA 0.708 45.784 45.100 -0.040 0.000 0.776 491 G HN 0.202 nan 8.290 nan 0.000 0.542 492 V N 0.759 120.609 119.914 -0.105 0.000 2.358 492 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 492 V C 3.017 178.974 176.094 -0.229 0.000 1.047 492 V CA 2.125 64.308 62.300 -0.194 0.000 1.035 492 V CB -0.271 31.362 31.823 -0.316 0.000 0.658 492 V HN 0.482 nan 8.190 nan 0.000 0.452 493 S N -0.247 115.367 115.700 -0.142 0.000 2.359 493 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 493 S C 1.924 176.425 174.600 -0.165 0.000 1.035 493 S CA 1.886 59.960 58.200 -0.210 0.000 1.018 493 S CB -0.332 62.899 63.200 0.052 0.000 0.876 493 S HN 0.520 nan 8.310 nan 0.000 0.448 494 I N 0.714 121.228 120.570 -0.094 0.000 2.353 494 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 494 I C 2.782 178.844 176.117 -0.091 0.000 1.119 494 I CA 1.166 62.420 61.300 -0.077 0.000 1.417 494 I CB -0.323 37.646 38.000 -0.052 0.000 1.078 494 I HN 0.299 nan 8.210 nan 0.000 0.421 495 R N 1.163 121.602 120.500 -0.102 0.000 2.096 495 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 495 R C 2.412 178.648 176.300 -0.106 0.000 1.127 495 R CA 1.379 57.425 56.100 -0.089 0.000 0.968 495 R CB -0.081 30.172 30.300 -0.080 0.000 0.861 495 R HN 0.210 nan 8.270 nan 0.000 0.440 496 R N -0.126 120.276 120.500 -0.163 0.000 2.081 496 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 496 R C 2.432 178.654 176.300 -0.131 0.000 1.131 496 R CA 1.973 57.964 56.100 -0.182 0.000 0.960 496 R CB -0.132 29.974 30.300 -0.324 0.000 0.856 496 R HN 0.409 nan 8.270 nan 0.000 0.436 497 Q N 0.246 119.975 119.800 -0.119 0.000 2.079 497 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 497 Q C 2.197 178.161 176.000 -0.060 0.000 0.974 497 Q CA 1.116 56.871 55.803 -0.080 0.000 0.840 497 Q CB -0.029 28.670 28.738 -0.066 0.000 0.898 497 Q HN 0.341 nan 8.270 nan 0.000 0.430 498 L N 0.153 121.340 121.223 -0.060 0.000 2.017 498 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 498 L C 2.367 179.214 176.870 -0.040 0.000 1.073 498 L CA 0.617 55.430 54.840 -0.045 0.000 0.745 498 L CB -0.441 41.590 42.059 -0.045 0.000 0.894 498 L HN 0.279 nan 8.230 nan 0.000 0.432 499 L N -0.605 120.590 121.223 -0.046 0.000 2.042 499 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 499 L C 2.726 179.576 176.870 -0.034 0.000 1.076 499 L CA 1.981 56.798 54.840 -0.038 0.000 0.749 499 L CB -0.748 41.283 42.059 -0.046 0.000 0.893 499 L HN 0.179 nan 8.230 nan 0.000 0.432 500 S N -0.498 115.177 115.700 -0.042 0.000 2.380 500 S HA -0.302 4.168 4.470 -0.001 0.000 0.229 500 S C 1.988 176.574 174.600 -0.023 0.000 1.043 500 S CA 1.966 60.145 58.200 -0.034 0.000 1.038 500 S CB -0.326 62.850 63.200 -0.040 0.000 0.872 500 S HN 0.627 nan 8.310 nan 0.000 0.456 501 K N 0.126 120.512 120.400 -0.023 0.000 2.362 501 K HA 0.014 4.333 4.320 -0.001 0.000 0.200 501 K C 1.727 178.319 176.600 -0.013 0.000 1.046 501 K CA 0.884 57.161 56.287 -0.017 0.000 0.952 501 K CB -0.017 32.472 32.500 -0.018 0.000 0.753 501 K HN 0.377 nan 8.250 nan 0.000 0.466 502 K N 0.345 120.737 120.400 -0.014 0.000 2.374 502 K HA 0.174 4.493 4.320 -0.001 0.000 0.196 502 K C 0.127 176.722 176.600 -0.008 0.000 1.023 502 K CA -0.023 56.258 56.287 -0.009 0.000 1.103 502 K CB 0.415 32.910 32.500 -0.009 0.000 0.848 502 K HN 0.001 nan 8.250 nan 0.000 0.528 503 L N 1.151 122.368 121.223 -0.009 0.000 2.334 503 L HA 0.128 4.468 4.340 -0.001 0.000 0.277 503 L C 1.493 178.361 176.870 -0.004 0.000 1.075 503 L CA -0.392 54.445 54.840 -0.006 0.000 0.804 503 L CB 1.621 43.675 42.059 -0.007 0.000 1.174 503 L HN 0.083 nan 8.230 nan 0.000 0.438 504 S N 0.385 116.084 115.700 -0.002 0.000 2.461 504 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 504 S C 0.604 175.205 174.600 0.001 0.000 1.005 504 S CA 0.346 58.545 58.200 -0.001 0.000 0.942 504 S CB -0.082 63.118 63.200 -0.000 0.000 0.776 504 S HN 0.712 nan 8.310 nan 0.000 0.514 505 E N 1.963 122.165 120.200 0.003 0.000 3.303 505 E HA 0.224 4.573 4.350 -0.001 0.000 0.215 505 E C -2.144 174.461 176.600 0.008 0.000 1.181 505 E CA -1.936 54.469 56.400 0.007 0.000 0.998 505 E CB 1.419 31.124 29.700 0.009 0.000 1.312 505 E HN 0.337 nan 8.360 nan 0.000 0.412 506 P HA -0.217 nan 4.420 nan 0.000 0.219 506 P C 1.385 178.689 177.300 0.007 0.000 1.146 506 P CA 1.189 64.289 63.100 0.000 0.000 0.808 506 P CB 0.249 31.946 31.700 -0.005 0.000 0.779 507 S N -0.094 115.619 115.700 0.020 0.000 2.507 507 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 507 S C 2.045 176.686 174.600 0.069 0.000 0.988 507 S CA 1.034 59.256 58.200 0.038 0.000 0.944 507 S CB -1.349 61.879 63.200 0.047 0.000 0.762 507 S HN 0.327 nan 8.310 nan 0.000 0.526 508 S N 2.396 118.130 115.700 0.056 0.000 2.370 508 S HA -0.055 4.414 4.470 -0.001 0.000 0.226 508 S C 1.662 176.311 174.600 0.082 0.000 1.033 508 S CA 0.918 59.163 58.200 0.075 0.000 1.011 508 S CB -0.864 62.359 63.200 0.038 0.000 0.852 508 S HN 0.376 nan 8.310 nan 0.000 0.457 509 L N 2.072 123.313 121.223 0.031 0.000 2.263 509 L HA -0.055 4.284 4.340 -0.001 0.000 0.216 509 L C 2.723 179.591 176.870 -0.002 0.000 1.111 509 L CA 1.392 56.231 54.840 -0.000 0.000 0.773 509 L CB -1.335 40.699 42.059 -0.041 0.000 0.906 509 L HN 0.463 nan 8.230 nan 0.000 0.439 510 Q N -2.119 117.684 119.800 0.005 0.000 2.226 510 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 510 Q C 1.240 177.101 176.000 -0.232 0.000 0.975 510 Q CA 1.480 57.222 55.803 -0.102 0.000 0.866 510 Q CB -0.080 28.578 28.738 -0.133 0.000 0.915 510 Q HN 0.527 nan 8.270 nan 0.000 0.440 511 Y N -0.732 119.565 120.300 -0.004 0.000 2.485 511 Y HA 0.151 4.700 4.550 -0.001 0.000 0.260 511 Y C 0.014 175.897 175.900 -0.030 0.000 1.173 511 Y CA -0.465 57.629 58.100 -0.010 0.000 1.252 511 Y CB 0.732 39.188 38.460 -0.007 0.000 1.123 511 Y HN 0.037 nan 8.280 nan 0.000 0.524 512 L N 3.142 124.395 121.223 0.050 0.000 2.259 512 L HA 0.504 4.844 4.340 -0.001 0.000 0.288 512 L C -2.701 174.119 176.870 -0.085 0.000 1.051 512 L CA -2.544 52.282 54.840 -0.024 0.000 0.824 512 L CB 0.316 42.358 42.059 -0.029 0.000 1.206 512 L HN -0.191 nan 8.230 nan 0.000 0.429 513 P HA 0.154 nan 4.420 nan 0.000 0.269 513 P C -0.984 176.035 177.300 -0.469 0.000 1.215 513 P CA 0.332 63.204 63.100 -0.379 0.000 0.780 513 P CB 0.362 31.671 31.700 -0.652 0.000 0.898 514 Y N -1.187 118.919 120.300 -0.322 0.000 2.493 514 Y HA 0.319 4.868 4.550 -0.001 0.000 0.295 514 Y C 0.370 176.490 175.900 0.366 0.000 0.999 514 Y CA -0.454 57.665 58.100 0.033 0.000 1.010 514 Y CB 0.064 38.552 38.460 0.046 0.000 1.402 514 Y HN -0.020 nan 8.280 nan 0.000 0.586 515 R N 3.102 123.351 120.500 -0.419 0.000 2.643 515 R HA 0.064 4.403 4.340 -0.001 0.000 0.270 515 R C -0.555 175.785 176.300 0.067 0.000 1.061 515 R CA 0.849 56.752 56.100 -0.328 0.000 1.107 515 R CB -0.043 30.023 30.300 -0.390 0.000 0.999 515 R HN 0.478 nan 8.270 nan 0.000 0.460 516 D N 0.839 121.275 120.400 0.059 0.000 2.697 516 D HA -0.269 4.370 4.640 -0.001 0.000 0.238 516 D C -0.805 175.523 176.300 0.046 0.000 1.152 516 D CA 1.167 55.198 54.000 0.052 0.000 0.666 516 D CB -1.415 39.397 40.800 0.019 0.000 1.037 516 D HN 0.470 nan 8.370 nan 0.000 0.423 517 Y N 0.889 121.098 120.300 -0.151 0.000 2.477 517 Y HA 0.274 4.823 4.550 -0.001 0.000 0.347 517 Y C 0.097 175.704 175.900 -0.489 0.000 0.981 517 Y CA -1.402 56.445 58.100 -0.421 0.000 1.033 517 Y CB 0.989 39.067 38.460 -0.636 0.000 1.245 517 Y HN -0.020 nan 8.280 nan 0.000 0.455 518 N N 5.228 123.240 118.700 -1.147 0.000 2.814 518 N HA -0.080 4.660 4.740 -0.001 0.000 0.304 518 N C 0.009 175.159 175.510 -0.601 0.000 1.211 518 N CA 0.304 52.908 53.050 -0.742 0.000 1.158 518 N CB -0.488 37.616 38.487 -0.638 0.000 1.458 518 N HN 0.776 nan 8.380 nan 0.000 0.519 519 Y N 0.512 120.738 120.300 -0.124 0.000 2.497 519 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 519 Y C 2.307 178.002 175.900 -0.341 0.000 1.137 519 Y CA 0.503 58.575 58.100 -0.046 0.000 1.285 519 Y CB 0.148 38.676 38.460 0.113 0.000 0.991 519 Y HN 0.343 nan 8.280 nan 0.000 0.556 520 S N 0.286 115.743 115.700 -0.405 0.000 2.382 520 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 520 S C 1.887 176.370 174.600 -0.196 0.000 1.027 520 S CA 1.177 59.084 58.200 -0.488 0.000 0.991 520 S CB -0.426 62.612 63.200 -0.270 0.000 0.823 520 S HN 0.425 nan 8.310 nan 0.000 0.469 521 L N 0.818 121.948 121.223 -0.154 0.000 2.291 521 L HA 0.012 4.351 4.340 -0.001 0.000 0.214 521 L C 2.055 178.909 176.870 -0.026 0.000 1.120 521 L CA 0.398 55.184 54.840 -0.090 0.000 0.799 521 L CB -0.495 41.490 42.059 -0.123 0.000 0.925 521 L HN 0.199 nan 8.230 nan 0.000 0.446 522 V N -1.400 118.525 119.914 0.018 0.000 2.331 522 V HA -0.061 4.058 4.120 -0.001 0.000 0.242 522 V C 1.515 177.667 176.094 0.097 0.000 1.034 522 V CA 0.635 63.000 62.300 0.107 0.000 1.027 522 V CB -0.210 31.766 31.823 0.254 0.000 0.667 522 V HN 0.236 nan 8.190 nan 0.000 0.457 523 M N 0.724 120.382 119.600 0.098 0.000 2.260 523 M HA 0.165 4.644 4.480 -0.001 0.000 0.348 523 M C 1.457 177.807 176.300 0.084 0.000 1.342 523 M CA 1.372 56.741 55.300 0.116 0.000 1.040 523 M CB -0.762 31.946 32.600 0.180 0.000 1.810 523 M HN 0.565 nan 8.290 nan 0.000 0.453 524 G N 2.773 111.620 108.800 0.078 0.000 2.179 524 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 524 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 524 G C 0.583 175.507 174.900 0.039 0.000 0.977 524 G CA 0.756 45.889 45.100 0.056 0.000 0.641 524 G HN 0.982 nan 8.290 nan 0.000 0.533 525 A N -2.391 120.453 122.820 0.040 0.000 2.010 525 A HA 0.537 4.856 4.320 -0.001 0.000 0.193 525 A C 1.677 179.280 177.584 0.031 0.000 1.659 525 A CA 1.768 53.821 52.037 0.028 0.000 1.175 525 A CB -0.073 18.937 19.000 0.018 0.000 1.301 525 A HN 0.957 nan 8.150 nan 0.000 0.448 526 C N -1.458 117.871 119.300 0.047 0.000 3.730 526 C HA 0.586 5.045 4.460 -0.001 0.000 0.397 526 C C 0.361 175.389 174.990 0.063 0.000 1.468 526 C CA -0.263 58.786 59.018 0.052 0.000 1.931 526 C CB -0.682 27.094 27.740 0.060 0.000 2.773 526 C HN 0.667 nan 8.230 nan 0.000 0.692 527 C N 1.111 120.455 119.300 0.074 0.000 3.292 527 C HA 0.560 5.020 4.460 -0.001 0.000 0.368 527 C C -1.944 173.092 174.990 0.076 0.000 1.141 527 C CA -0.197 58.866 59.018 0.074 0.000 1.194 527 C CB 0.897 28.696 27.740 0.099 0.000 1.533 527 C HN 0.518 nan 8.230 nan 0.000 0.532 528 E N 1.592 121.824 120.200 0.055 0.000 2.339 528 E HA 0.544 4.893 4.350 -0.001 0.000 0.262 528 E C -0.078 176.555 176.600 0.056 0.000 0.934 528 E CA -0.451 55.981 56.400 0.053 0.000 0.802 528 E CB 0.595 30.300 29.700 0.009 0.000 1.275 528 E HN 0.619 nan 8.360 nan 0.000 0.427 529 N N -0.176 118.571 118.700 0.078 0.000 2.714 529 N HA -0.149 4.590 4.740 -0.001 0.000 0.252 529 N C -1.211 174.320 175.510 0.035 0.000 1.014 529 N CA 0.293 53.387 53.050 0.073 0.000 0.735 529 N CB -0.956 37.575 38.487 0.074 0.000 0.924 529 N HN 0.249 nan 8.380 nan 0.000 0.540 530 V N 1.486 121.418 119.914 0.030 0.000 2.529 530 V HA 0.021 4.140 4.120 -0.001 0.000 0.292 530 V C 1.906 177.967 176.094 -0.055 0.000 1.028 530 V CA 0.578 62.885 62.300 0.013 0.000 1.074 530 V CB 0.645 32.493 31.823 0.040 0.000 0.958 530 V HN 0.370 nan 8.190 nan 0.000 0.481 531 I N 1.429 121.978 120.570 -0.035 0.000 4.154 531 I HA 0.751 4.920 4.170 -0.001 0.000 0.334 531 I C 0.738 176.820 176.117 -0.058 0.000 1.371 531 I CA 0.331 61.579 61.300 -0.087 0.000 1.110 531 I CB 0.440 38.394 38.000 -0.076 0.000 1.085 531 I HN 0.737 nan 8.210 nan 0.000 0.398 532 G N 1.525 110.362 108.800 0.062 0.000 2.334 532 G HA2 0.200 4.160 3.960 -0.001 0.000 0.249 532 G HA3 0.200 4.160 3.960 -0.001 0.000 0.249 532 G C -1.883 173.110 174.900 0.156 0.000 1.327 532 G CA -0.232 44.958 45.100 0.150 0.000 0.979 532 G HN 0.402 nan 8.290 nan 0.000 0.471 533 Y N -2.427 117.884 120.300 0.018 0.000 2.571 533 Y HA 0.863 5.412 4.550 -0.001 0.000 0.341 533 Y C -0.580 175.286 175.900 -0.056 0.000 1.076 533 Y CA -1.894 56.137 58.100 -0.115 0.000 1.029 533 Y CB 1.938 40.147 38.460 -0.419 0.000 1.308 533 Y HN 0.776 nan 8.280 nan 0.000 0.461 534 M N 4.171 123.860 119.600 0.149 0.000 2.066 534 M HA 0.602 5.082 4.480 -0.001 0.000 0.340 534 M C -2.994 173.399 176.300 0.155 0.000 1.053 534 M CA -2.772 52.589 55.300 0.102 0.000 0.983 534 M CB 0.821 33.457 32.600 0.059 0.000 1.520 534 M HN 0.494 nan 8.290 nan 0.000 0.428 535 P HA 0.320 nan 4.420 nan 0.000 0.276 535 P C -1.218 176.134 177.300 0.087 0.000 1.243 535 P CA -0.190 62.999 63.100 0.149 0.000 0.768 535 P CB 0.332 32.129 31.700 0.162 0.000 0.856 536 I N 5.080 125.690 120.570 0.067 0.000 2.378 536 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 536 I C -2.131 174.012 176.117 0.044 0.000 0.992 536 I CA -3.057 58.274 61.300 0.051 0.000 1.154 536 I CB 0.996 39.022 38.000 0.044 0.000 1.315 536 I HN 0.154 nan 8.210 nan 0.000 0.448 537 P HA 0.136 nan 4.420 nan 0.000 0.266 537 P C -0.620 176.696 177.300 0.028 0.000 1.195 537 P CA -0.038 63.083 63.100 0.034 0.000 0.768 537 P CB 0.676 32.395 31.700 0.031 0.000 0.838 538 V N 2.980 122.909 119.914 0.024 0.000 2.444 538 V HA 0.681 4.801 4.120 -0.001 0.000 0.294 538 V C 0.673 176.776 176.094 0.016 0.000 1.022 538 V CA -0.296 62.016 62.300 0.020 0.000 0.850 538 V CB 1.637 33.471 31.823 0.019 0.000 0.992 538 V HN 0.768 nan 8.190 nan 0.000 0.426 539 G N 2.311 111.119 108.800 0.012 0.000 2.568 539 G HA2 0.685 4.645 3.960 -0.001 0.000 0.313 539 G HA3 0.685 4.645 3.960 -0.001 0.000 0.313 539 G C -1.410 173.495 174.900 0.008 0.000 1.227 539 G CA -0.735 44.369 45.100 0.008 0.000 0.979 539 G HN 0.693 nan 8.290 nan 0.000 0.486 540 V N -0.247 119.671 119.914 0.007 0.000 2.604 540 V HA 0.822 4.942 4.120 -0.001 0.000 0.305 540 V C -0.247 175.853 176.094 0.010 0.000 1.043 540 V CA -0.452 61.855 62.300 0.012 0.000 0.888 540 V CB 1.349 33.182 31.823 0.017 0.000 0.995 540 V HN 1.337 nan 8.190 nan 0.000 0.429 541 A N 4.556 127.385 122.820 0.015 0.000 2.342 541 A HA 1.056 5.376 4.320 -0.001 0.000 0.323 541 A C 0.217 177.818 177.584 0.029 0.000 1.125 541 A CA 0.189 52.234 52.037 0.014 0.000 0.785 541 A CB 1.368 20.373 19.000 0.008 0.000 1.221 541 A HN 2.315 nan 8.150 nan 0.000 0.463 542 G N 1.336 110.152 108.800 0.026 0.000 2.356 542 G HA2 0.421 4.380 3.960 -0.001 0.000 0.288 542 G HA3 0.421 4.380 3.960 -0.001 0.000 0.288 542 G C -3.372 171.543 174.900 0.025 0.000 1.302 542 G CA -0.366 44.757 45.100 0.037 0.000 0.887 542 G HN 0.751 nan 8.290 nan 0.000 0.521 543 P HA 0.437 nan 4.420 nan 0.000 0.275 543 P C -0.633 176.700 177.300 0.055 0.000 1.227 543 P CA -0.271 62.850 63.100 0.036 0.000 0.781 543 P CB 1.637 33.342 31.700 0.008 0.000 0.906 544 L N 4.778 126.064 121.223 0.104 0.000 2.261 544 L HA 0.265 4.604 4.340 -0.001 0.000 0.289 544 L C -0.625 176.338 176.870 0.155 0.000 1.059 544 L CA -0.383 54.534 54.840 0.128 0.000 0.816 544 L CB -0.136 42.020 42.059 0.162 0.000 1.191 544 L HN 0.356 nan 8.230 nan 0.000 0.431 545 C N 6.475 125.830 119.300 0.092 0.000 2.256 545 C HA 0.580 5.040 4.460 -0.001 0.000 0.333 545 C C -0.090 174.960 174.990 0.101 0.000 1.183 545 C CA -0.652 58.406 59.018 0.067 0.000 1.692 545 C CB -0.772 26.986 27.740 0.030 0.000 2.274 545 C HN 0.708 nan 8.230 nan 0.000 0.509 546 L N 4.253 125.574 121.223 0.164 0.000 2.438 546 L HA 0.471 4.810 4.340 -0.001 0.000 0.270 546 L C -0.220 176.759 176.870 0.181 0.000 0.972 546 L CA 0.483 55.435 54.840 0.186 0.000 0.831 546 L CB 1.031 43.251 42.059 0.268 0.000 1.273 546 L HN 0.684 nan 8.230 nan 0.000 0.405 547 D N 4.207 124.672 120.400 0.109 0.000 2.686 547 D HA -0.249 4.390 4.640 -0.001 0.000 0.235 547 D C 0.356 176.693 176.300 0.061 0.000 1.160 547 D CA 1.364 55.415 54.000 0.085 0.000 0.645 547 D CB -0.414 40.449 40.800 0.105 0.000 1.039 547 D HN 0.970 nan 8.370 nan 0.000 0.423 548 E N -2.649 117.572 120.200 0.035 0.000 3.628 548 E HA -0.262 4.087 4.350 -0.001 0.000 0.309 548 E C 0.160 176.736 176.600 -0.040 0.000 0.839 548 E CA 1.363 57.764 56.400 0.002 0.000 1.123 548 E CB -0.615 29.087 29.700 0.004 0.000 1.568 548 E HN 0.523 nan 8.360 nan 0.000 0.440 549 K N 0.216 120.577 120.400 -0.065 0.000 2.346 549 K HA 0.612 4.932 4.320 -0.001 0.000 0.238 549 K C -0.519 175.890 176.600 -0.318 0.000 1.039 549 K CA -0.773 55.367 56.287 -0.245 0.000 0.861 549 K CB 1.718 33.984 32.500 -0.391 0.000 1.278 549 K HN -0.060 nan 8.250 nan 0.000 0.460 550 E N 1.007 120.902 120.200 -0.510 0.000 2.224 550 E HA 0.358 4.707 4.350 -0.001 0.000 0.265 550 E C -1.484 174.791 176.600 -0.542 0.000 0.878 550 E CA -0.510 55.683 56.400 -0.345 0.000 0.759 550 E CB 1.351 30.950 29.700 -0.169 0.000 1.164 550 E HN 0.249 nan 8.360 nan 0.000 0.414 551 F N 1.292 121.242 119.950 -0.000 0.000 2.532 551 F HA 0.300 4.826 4.527 -0.001 0.000 0.321 551 F C 0.236 176.036 175.800 -0.001 0.000 1.089 551 F CA -1.043 56.957 58.000 -0.000 0.000 0.926 551 F CB 1.676 40.676 39.000 0.001 0.000 1.168 551 F HN 0.112 nan 8.300 nan 0.000 0.459 552 Q N 3.003 122.908 119.800 0.175 0.000 2.430 552 Q HA 0.340 4.680 4.340 -0.001 0.000 0.245 552 Q C -0.769 175.291 176.000 0.100 0.000 1.021 552 Q CA -0.487 55.375 55.803 0.098 0.000 0.867 552 Q CB 1.803 30.575 28.738 0.056 0.000 1.210 552 Q HN 0.409 nan 8.270 nan 0.000 0.487 553 V N 5.696 125.659 119.914 0.082 0.000 2.408 553 V HA 0.223 4.342 4.120 -0.001 0.000 0.267 553 V C -1.871 174.243 176.094 0.032 0.000 1.047 553 V CA -1.436 60.895 62.300 0.052 0.000 0.937 553 V CB 0.669 32.512 31.823 0.034 0.000 0.999 553 V HN 0.515 nan 8.190 nan 0.000 0.472 554 P HA 0.412 nan 4.420 nan 0.000 0.280 554 P C -0.942 176.369 177.300 0.019 0.000 1.244 554 P CA -0.386 62.727 63.100 0.022 0.000 0.784 554 P CB 1.027 32.740 31.700 0.021 0.000 0.913 555 M N 2.325 121.935 119.600 0.016 0.000 2.165 555 M HA 0.483 4.963 4.480 -0.001 0.000 0.283 555 M C -0.550 175.760 176.300 0.017 0.000 0.978 555 M CA -0.681 54.628 55.300 0.014 0.000 0.948 555 M CB 2.618 35.220 32.600 0.003 0.000 1.599 555 M HN 0.270 nan 8.290 nan 0.000 0.450 556 A N 2.496 125.330 122.820 0.024 0.000 2.252 556 A HA 0.805 5.124 4.320 -0.001 0.000 0.309 556 A C -0.205 177.393 177.584 0.024 0.000 1.285 556 A CA -0.289 51.764 52.037 0.026 0.000 0.900 556 A CB 0.749 19.769 19.000 0.034 0.000 1.157 556 A HN 0.773 nan 8.150 nan 0.000 0.536 557 T N 0.059 114.627 114.554 0.023 0.000 2.802 557 T HA 0.525 4.874 4.350 -0.001 0.000 0.311 557 T C 0.466 175.182 174.700 0.026 0.000 1.405 557 T CA 0.387 62.500 62.100 0.022 0.000 1.016 557 T CB 1.298 70.176 68.868 0.017 0.000 1.352 557 T HN 1.055 nan 8.240 nan 0.000 0.498 558 T N -0.938 113.634 114.554 0.029 0.000 3.091 558 T HA 0.371 4.720 4.350 -0.001 0.000 0.277 558 T C 0.281 175.005 174.700 0.039 0.000 0.996 558 T CA -0.239 61.880 62.100 0.032 0.000 0.897 558 T CB -0.027 68.859 68.868 0.031 0.000 1.109 558 T HN 0.575 nan 8.240 nan 0.000 0.534 559 E N 1.714 121.940 120.200 0.044 0.000 2.052 559 E HA 0.492 4.841 4.350 -0.001 0.000 0.283 559 E C 0.669 177.297 176.600 0.047 0.000 1.071 559 E CA -0.677 55.763 56.400 0.067 0.000 0.851 559 E CB 0.167 29.922 29.700 0.092 0.000 1.066 559 E HN 0.505 nan 8.360 nan 0.000 0.396 560 G N 2.540 111.364 108.800 0.040 0.000 2.484 560 G HA2 0.051 4.010 3.960 -0.001 0.000 0.235 560 G HA3 0.051 4.010 3.960 -0.001 0.000 0.235 560 G C 0.563 175.391 174.900 -0.120 0.000 1.282 560 G CA 0.035 45.131 45.100 -0.006 0.000 0.857 560 G HN 0.941 nan 8.290 nan 0.000 0.571 561 C N 0.450 119.641 119.300 -0.182 0.000 5.886 561 C HA -0.205 4.255 4.460 -0.001 0.000 0.304 561 C C 2.377 177.285 174.990 -0.137 0.000 2.224 561 C CA 0.719 59.565 59.018 -0.287 0.000 1.983 561 C CB -1.875 25.537 27.740 -0.546 0.000 3.022 561 C HN 0.854 nan 8.230 nan 0.000 0.394 562 L N 1.771 122.969 121.223 -0.042 0.000 1.989 562 L HA -0.075 4.265 4.340 -0.001 0.000 0.211 562 L C 2.288 179.154 176.870 -0.007 0.000 1.071 562 L CA 2.801 57.657 54.840 0.026 0.000 0.749 562 L CB -0.743 41.340 42.059 0.041 0.000 0.890 562 L HN 0.372 nan 8.230 nan 0.000 0.431 563 V N 0.172 120.066 119.914 -0.034 0.000 2.295 563 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 563 V C 2.820 178.880 176.094 -0.055 0.000 1.049 563 V CA 1.656 63.934 62.300 -0.036 0.000 1.024 563 V CB -1.505 30.299 31.823 -0.032 0.000 0.648 563 V HN 0.631 nan 8.190 nan 0.000 0.447 564 A N -0.590 122.163 122.820 -0.113 0.000 1.883 564 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 564 A C 2.574 180.108 177.584 -0.083 0.000 1.186 564 A CA 2.443 54.394 52.037 -0.144 0.000 0.624 564 A CB -0.899 17.908 19.000 -0.323 0.000 0.822 564 A HN 0.482 nan 8.150 nan 0.000 0.444 565 S N -1.135 114.529 115.700 -0.060 0.000 2.356 565 S HA -0.145 4.325 4.470 -0.001 0.000 0.223 565 S C 2.082 176.700 174.600 0.030 0.000 1.032 565 S CA 2.204 60.406 58.200 0.004 0.000 1.005 565 S CB -0.634 62.600 63.200 0.057 0.000 0.867 565 S HN 0.631 nan 8.310 nan 0.000 0.449 566 T N 1.865 116.436 114.554 0.028 0.000 2.788 566 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 566 T C 1.751 176.458 174.700 0.012 0.000 1.044 566 T CA 1.566 63.679 62.100 0.022 0.000 1.139 566 T CB -0.665 68.204 68.868 0.001 0.000 0.867 566 T HN 0.495 nan 8.240 nan 0.000 0.454 567 N N 1.077 119.777 118.700 -0.000 0.000 2.120 567 N HA -0.075 4.664 4.740 -0.001 0.000 0.188 567 N C 1.934 177.446 175.510 0.005 0.000 1.024 567 N CA 1.056 54.106 53.050 0.000 0.000 0.852 567 N CB -0.179 38.300 38.487 -0.012 0.000 1.003 567 N HN 0.283 nan 8.380 nan 0.000 0.424 568 R N -0.310 120.191 120.500 0.003 0.000 2.081 568 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 568 R C 2.037 178.348 176.300 0.018 0.000 1.131 568 R CA 1.611 57.717 56.100 0.010 0.000 0.960 568 R CB -0.790 29.517 30.300 0.011 0.000 0.856 568 R HN 0.329 nan 8.270 nan 0.000 0.436 569 G N 0.344 109.158 108.800 0.023 0.000 2.422 569 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 569 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 569 G C 1.606 176.518 174.900 0.019 0.000 1.146 569 G CA 0.899 46.014 45.100 0.024 0.000 0.769 569 G HN 0.420 nan 8.290 nan 0.000 0.547 570 C N -0.131 119.181 119.300 0.020 0.000 2.429 570 C HA 0.036 4.495 4.460 -0.001 0.000 0.277 570 C C 2.861 177.863 174.990 0.020 0.000 1.262 570 C CA 1.006 60.037 59.018 0.023 0.000 1.733 570 C CB -0.639 27.117 27.740 0.027 0.000 2.010 570 C HN 0.500 nan 8.230 nan 0.000 0.483 571 R N 1.795 122.304 120.500 0.016 0.000 2.083 571 R HA -0.082 4.258 4.340 -0.001 0.000 0.237 571 R C 2.128 178.436 176.300 0.014 0.000 1.137 571 R CA 2.274 58.383 56.100 0.014 0.000 0.951 571 R CB -0.913 29.395 30.300 0.012 0.000 0.851 571 R HN 0.449 nan 8.270 nan 0.000 0.434 572 A N 0.349 123.178 122.820 0.015 0.000 1.877 572 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 572 A C 2.373 179.963 177.584 0.011 0.000 1.186 572 A CA 1.741 53.786 52.037 0.013 0.000 0.620 572 A CB -0.639 18.369 19.000 0.013 0.000 0.822 572 A HN 0.382 nan 8.150 nan 0.000 0.443 573 I N -0.346 120.230 120.570 0.010 0.000 2.226 573 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 573 I C 2.686 178.811 176.117 0.013 0.000 1.100 573 I CA 1.113 62.418 61.300 0.008 0.000 1.374 573 I CB -0.577 37.429 38.000 0.010 0.000 1.057 573 I HN 0.412 nan 8.210 nan 0.000 0.413 574 G N 0.944 109.754 108.800 0.016 0.000 2.418 574 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 574 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 574 G C 1.668 176.575 174.900 0.012 0.000 1.158 574 G CA 0.462 45.571 45.100 0.015 0.000 0.771 574 G HN 0.291 nan 8.290 nan 0.000 0.545 575 L N 0.785 122.015 121.223 0.011 0.000 2.362 575 L HA 0.098 4.438 4.340 -0.001 0.000 0.219 575 L C 2.731 179.608 176.870 0.012 0.000 1.134 575 L CA 0.597 55.443 54.840 0.011 0.000 0.807 575 L CB -0.102 41.964 42.059 0.011 0.000 0.927 575 L HN 0.316 nan 8.230 nan 0.000 0.447 576 G N -1.397 107.410 108.800 0.012 0.000 3.088 576 G HA2 0.294 4.253 3.960 -0.001 0.000 0.212 576 G HA3 0.294 4.253 3.960 -0.001 0.000 0.212 576 G C 1.205 176.114 174.900 0.016 0.000 1.173 576 G CA 0.463 45.571 45.100 0.014 0.000 0.779 576 G HN 0.453 nan 8.290 nan 0.000 0.540 577 G N -1.551 107.257 108.800 0.014 0.000 2.175 577 G HA2 0.318 4.277 3.960 -0.001 0.000 0.244 577 G HA3 0.318 4.277 3.960 -0.001 0.000 0.244 577 G C 0.836 175.746 174.900 0.017 0.000 0.982 577 G CA 0.465 45.574 45.100 0.015 0.000 0.641 577 G HN 2.113 nan 8.290 nan 0.000 0.527 578 G N -1.254 107.556 108.800 0.017 0.000 2.699 578 G HA2 0.503 4.462 3.960 -0.001 0.000 0.686 578 G HA3 0.503 4.462 3.960 -0.001 0.000 0.686 578 G C 0.068 174.981 174.900 0.022 0.000 1.301 578 G CA 0.767 45.881 45.100 0.023 0.000 0.816 578 G HN 2.188 nan 8.290 nan 0.000 0.595 579 A N 0.213 123.050 122.820 0.028 0.000 2.281 579 A HA 0.964 5.283 4.320 -0.001 0.000 0.329 579 A C 0.496 178.100 177.584 0.033 0.000 1.122 579 A CA 0.432 52.480 52.037 0.018 0.000 0.850 579 A CB 1.493 20.499 19.000 0.010 0.000 1.207 579 A HN 1.919 nan 8.150 nan 0.000 0.495 580 S N 0.046 115.762 115.700 0.026 0.000 2.521 580 S HA 0.746 5.215 4.470 -0.001 0.000 0.295 580 S C -0.319 174.297 174.600 0.027 0.000 1.098 580 S CA -0.343 57.878 58.200 0.034 0.000 0.999 580 S CB 1.588 64.811 63.200 0.038 0.000 1.034 580 S HN 1.291 nan 8.310 nan 0.000 0.483 581 S N 2.437 118.154 115.700 0.029 0.000 2.627 581 S HA 0.836 5.306 4.470 -0.001 0.000 0.283 581 S C -1.440 173.171 174.600 0.018 0.000 1.127 581 S CA -1.116 57.094 58.200 0.018 0.000 0.863 581 S CB 1.578 64.783 63.200 0.009 0.000 1.121 581 S HN 0.514 nan 8.310 nan 0.000 0.479 582 R N 0.558 121.064 120.500 0.011 0.000 2.604 582 R HA 0.531 4.871 4.340 -0.001 0.000 0.281 582 R C -1.634 174.667 176.300 0.001 0.000 1.020 582 R CA -0.688 55.417 56.100 0.008 0.000 0.899 582 R CB 1.875 32.179 30.300 0.008 0.000 1.205 582 R HN 0.617 nan 8.270 nan 0.000 0.450 583 V N 4.908 124.823 119.914 0.000 0.000 2.406 583 V HA 0.211 4.330 4.120 -0.001 0.000 0.272 583 V C 1.509 177.598 176.094 -0.008 0.000 1.043 583 V CA -0.143 62.155 62.300 -0.003 0.000 0.915 583 V CB 1.178 33.001 31.823 -0.000 0.000 0.988 583 V HN 0.627 nan 8.190 nan 0.000 0.466 584 L N 3.899 125.112 121.223 -0.016 0.000 2.354 584 L HA 0.539 4.878 4.340 -0.001 0.000 0.212 584 L C 0.900 177.755 176.870 -0.026 0.000 1.091 584 L CA 0.828 55.653 54.840 -0.024 0.000 0.828 584 L CB -0.035 42.001 42.059 -0.038 0.000 0.973 584 L HN 0.739 nan 8.230 nan 0.000 0.461 585 A N -0.753 122.055 122.820 -0.021 0.000 2.610 585 A HA 0.613 4.933 4.320 -0.001 0.000 0.291 585 A C -1.921 175.660 177.584 -0.005 0.000 1.086 585 A CA -0.378 51.649 52.037 -0.018 0.000 0.677 585 A CB 1.735 20.716 19.000 -0.031 0.000 1.278 585 A HN -0.035 nan 8.150 nan 0.000 0.414 586 D N -0.399 120.004 120.400 0.004 0.000 2.452 586 D HA 0.529 5.168 4.640 -0.001 0.000 0.226 586 D C -0.587 175.730 176.300 0.028 0.000 1.366 586 D CA 0.860 54.870 54.000 0.017 0.000 0.986 586 D CB 1.269 42.081 40.800 0.021 0.000 1.420 586 D HN 1.376 nan 8.370 nan 0.000 0.583 587 G N 2.563 111.384 108.800 0.034 0.000 2.269 587 G HA2 0.400 4.360 3.960 -0.001 0.000 0.297 587 G HA3 0.400 4.360 3.960 -0.001 0.000 0.297 587 G C -0.755 174.182 174.900 0.061 0.000 1.340 587 G CA -0.865 44.265 45.100 0.050 0.000 1.240 587 G HN 0.346 nan 8.290 nan 0.000 0.596 588 M N 2.502 122.151 119.600 0.081 0.000 2.226 588 M HA 0.705 5.184 4.480 -0.001 0.000 0.324 588 M C 0.744 177.115 176.300 0.119 0.000 1.112 588 M CA -0.161 55.194 55.300 0.092 0.000 1.176 588 M CB 0.810 33.468 32.600 0.097 0.000 1.430 588 M HN 0.768 nan 8.290 nan 0.000 0.462 589 T N 1.539 116.165 114.554 0.121 0.000 2.901 589 T HA 0.875 5.224 4.350 -0.001 0.000 0.293 589 T C -1.038 173.769 174.700 0.178 0.000 1.084 589 T CA -1.023 61.169 62.100 0.154 0.000 1.008 589 T CB 1.668 70.602 68.868 0.110 0.000 1.170 589 T HN 0.751 nan 8.240 nan 0.000 0.509 590 R N -0.109 120.540 120.500 0.248 0.000 2.533 590 R HA 0.674 5.013 4.340 -0.001 0.000 0.288 590 R C -0.476 176.032 176.300 0.346 0.000 1.039 590 R CA -0.577 55.669 56.100 0.243 0.000 0.909 590 R CB 1.648 32.067 30.300 0.197 0.000 1.195 590 R HN 1.143 nan 8.270 nan 0.000 0.438 591 G N 5.455 114.437 108.800 0.304 0.000 4.106 591 G HA2 0.343 4.302 3.960 -0.001 0.000 0.344 591 G HA3 0.343 4.302 3.960 -0.001 0.000 0.344 591 G C -2.472 172.652 174.900 0.374 0.000 1.477 591 G CA -1.189 44.155 45.100 0.406 0.000 1.068 591 G HN 0.446 nan 8.290 nan 0.000 0.488 592 P HA 0.185 nan 4.420 nan 0.000 0.272 592 P C -0.237 177.129 177.300 0.111 0.000 1.240 592 P CA -0.206 63.018 63.100 0.205 0.000 0.791 592 P CB 2.279 34.097 31.700 0.197 0.000 0.978 593 V N 2.667 122.571 119.914 -0.018 0.000 2.448 593 V HA 0.490 4.610 4.120 -0.001 0.000 0.295 593 V C -0.182 175.787 176.094 -0.209 0.000 1.025 593 V CA -0.665 61.452 62.300 -0.305 0.000 0.859 593 V CB 1.420 33.020 31.823 -0.371 0.000 0.988 593 V HN 0.477 nan 8.190 nan 0.000 0.431 594 V N 4.645 124.407 119.914 -0.253 0.000 3.126 594 V HA 0.891 5.010 4.120 -0.001 0.000 0.314 594 V C -0.789 175.200 176.094 -0.174 0.000 1.138 594 V CA -1.101 61.116 62.300 -0.138 0.000 1.034 594 V CB 2.179 33.968 31.823 -0.058 0.000 1.075 594 V HN 1.121 nan 8.190 nan 0.000 0.442 595 R N 1.320 121.760 120.500 -0.101 0.000 2.668 595 R HA 0.850 5.189 4.340 -0.001 0.000 0.272 595 R C -1.845 174.424 176.300 -0.052 0.000 1.019 595 R CA -0.799 55.247 56.100 -0.090 0.000 0.894 595 R CB 1.711 31.966 30.300 -0.074 0.000 1.228 595 R HN 0.661 nan 8.270 nan 0.000 0.460 596 L N 1.898 123.087 121.223 -0.057 0.000 2.304 596 L HA 0.552 4.892 4.340 -0.001 0.000 0.268 596 L C -1.693 175.163 176.870 -0.024 0.000 1.010 596 L CA -2.382 52.434 54.840 -0.040 0.000 0.813 596 L CB 2.091 44.107 42.059 -0.071 0.000 1.315 596 L HN 0.508 nan 8.230 nan 0.000 0.445 597 P HA -0.055 nan 4.420 nan 0.000 0.218 597 P C -0.410 176.885 177.300 -0.009 0.000 1.149 597 P CA 1.243 64.341 63.100 -0.004 0.000 0.817 597 P CB 0.292 31.994 31.700 0.003 0.000 0.785 598 R N -2.857 117.635 120.500 -0.014 0.000 2.799 598 R HA 0.538 4.878 4.340 -0.001 0.000 0.270 598 R C 0.762 177.049 176.300 -0.022 0.000 1.010 598 R CA -0.534 55.558 56.100 -0.013 0.000 0.916 598 R CB 0.500 30.796 30.300 -0.007 0.000 1.228 598 R HN -0.180 nan 8.270 nan 0.000 0.469 599 A N 0.282 123.091 122.820 -0.017 0.000 1.972 599 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 599 A C 1.792 179.363 177.584 -0.022 0.000 1.169 599 A CA 1.537 53.561 52.037 -0.021 0.000 0.635 599 A CB -0.613 18.380 19.000 -0.011 0.000 0.810 599 A HN 0.705 nan 8.150 nan 0.000 0.446 600 C N -0.243 119.049 119.300 -0.014 0.000 2.422 600 C HA -0.074 4.386 4.460 -0.001 0.000 0.279 600 C C 2.239 177.218 174.990 -0.018 0.000 1.305 600 C CA 0.987 60.000 59.018 -0.009 0.000 1.757 600 C CB -0.998 26.742 27.740 0.000 0.000 1.962 600 C HN 0.598 nan 8.230 nan 0.000 0.499 601 D N 0.966 121.349 120.400 -0.029 0.000 2.137 601 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 601 D C 2.330 178.564 176.300 -0.110 0.000 0.970 601 D CA 1.795 55.766 54.000 -0.049 0.000 0.837 601 D CB -0.609 40.169 40.800 -0.037 0.000 0.981 601 D HN 0.601 nan 8.370 nan 0.000 0.475 602 S N 1.098 116.738 115.700 -0.100 0.000 2.399 602 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 602 S C 2.191 176.725 174.600 -0.110 0.000 1.022 602 S CA 1.143 59.266 58.200 -0.128 0.000 0.983 602 S CB -0.276 62.866 63.200 -0.097 0.000 0.803 602 S HN 0.222 nan 8.310 nan 0.000 0.480 603 A N 1.943 124.723 122.820 -0.066 0.000 1.902 603 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 603 A C 2.216 179.780 177.584 -0.033 0.000 1.181 603 A CA 1.593 53.607 52.037 -0.038 0.000 0.623 603 A CB -0.861 18.130 19.000 -0.016 0.000 0.818 603 A HN 0.742 nan 8.150 nan 0.000 0.443 604 E N -0.085 120.089 120.200 -0.043 0.000 2.077 604 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 604 E C 1.785 178.348 176.600 -0.061 0.000 0.989 604 E CA 1.488 57.883 56.400 -0.009 0.000 0.800 604 E CB -0.134 29.576 29.700 0.017 0.000 0.746 604 E HN 0.314 nan 8.360 nan 0.000 0.452 605 V N 1.587 121.331 119.914 -0.284 0.000 2.358 605 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 605 V C 2.545 178.584 176.094 -0.091 0.000 1.047 605 V CA 2.093 64.108 62.300 -0.476 0.000 1.035 605 V CB -0.586 30.806 31.823 -0.718 0.000 0.658 605 V HN 0.289 nan 8.190 nan 0.000 0.452 606 K N 0.535 120.896 120.400 -0.065 0.000 2.026 606 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 606 K C 2.203 178.833 176.600 0.050 0.000 1.048 606 K CA 1.700 57.984 56.287 -0.005 0.000 0.929 606 K CB -0.364 32.123 32.500 -0.022 0.000 0.713 606 K HN 0.412 nan 8.250 nan 0.000 0.439 607 A N 0.358 123.216 122.820 0.062 0.000 1.933 607 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 607 A C 1.920 179.586 177.584 0.137 0.000 1.175 607 A CA 1.441 53.528 52.037 0.082 0.000 0.628 607 A CB -1.031 18.018 19.000 0.080 0.000 0.814 607 A HN 0.740 nan 8.150 nan 0.000 0.444 608 W N 0.486 121.795 121.300 0.015 0.000 2.358 608 W HA -0.104 4.556 4.660 -0.001 0.000 0.303 608 W C 1.637 178.175 176.519 0.032 0.000 1.208 608 W CA 1.717 59.098 57.345 0.060 0.000 1.274 608 W CB -0.211 29.364 29.460 0.192 0.000 1.138 608 W HN 0.235 nan 8.180 nan 0.000 0.515 609 L N 0.450 121.828 121.223 0.257 0.000 2.275 609 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 609 L C 1.824 178.680 176.870 -0.024 0.000 1.119 609 L CA 1.295 56.192 54.840 0.095 0.000 0.790 609 L CB -0.585 41.561 42.059 0.145 0.000 0.919 609 L HN 0.033 nan 8.230 nan 0.000 0.443 610 E N -0.682 119.504 120.200 -0.023 0.000 2.489 610 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 610 E C 0.701 177.249 176.600 -0.088 0.000 1.057 610 E CA 0.113 56.486 56.400 -0.046 0.000 0.866 610 E CB 0.185 29.875 29.700 -0.016 0.000 0.916 610 E HN 0.449 nan 8.360 nan 0.000 0.500 611 T N -1.660 112.805 114.554 -0.148 0.000 2.913 611 T HA 0.124 4.473 4.350 -0.001 0.000 0.287 611 T C 1.459 176.064 174.700 -0.157 0.000 1.008 611 T CA -0.268 61.732 62.100 -0.167 0.000 1.067 611 T CB 1.795 70.525 68.868 -0.230 0.000 0.996 611 T HN -0.020 nan 8.240 nan 0.000 0.513 612 S N 0.923 116.558 115.700 -0.108 0.000 2.402 612 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 612 S C 1.758 176.320 174.600 -0.064 0.000 1.021 612 S CA 0.872 59.044 58.200 -0.047 0.000 0.974 612 S CB -0.600 62.578 63.200 -0.036 0.000 0.800 612 S HN 0.888 nan 8.310 nan 0.000 0.484 613 E N 2.031 122.138 120.200 -0.156 0.000 2.072 613 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 613 E C 2.217 178.575 176.600 -0.402 0.000 0.985 613 E CA 1.323 57.602 56.400 -0.201 0.000 0.801 613 E CB -1.301 28.297 29.700 -0.170 0.000 0.750 613 E HN 0.579 nan 8.360 nan 0.000 0.452 614 G N 0.844 109.200 108.800 -0.741 0.000 2.404 614 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.215 614 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.215 614 G C 1.395 175.918 174.900 -0.628 0.000 1.174 614 G CA 0.745 45.005 45.100 -1.400 0.000 0.780 614 G HN 0.310 nan 8.290 nan 0.000 0.537 615 F N 2.542 122.243 119.950 -0.416 0.000 2.134 615 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 615 F C 2.768 178.493 175.800 -0.126 0.000 1.097 615 F CA 1.270 59.144 58.000 -0.210 0.000 1.264 615 F CB -0.355 38.547 39.000 -0.163 0.000 1.001 615 F HN 0.232 nan 8.300 nan 0.000 0.479 616 A N 0.356 123.081 122.820 -0.158 0.000 1.883 616 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 616 A C 2.350 179.836 177.584 -0.164 0.000 1.186 616 A CA 2.809 54.748 52.037 -0.163 0.000 0.624 616 A CB -1.735 17.242 19.000 -0.039 0.000 0.822 616 A HN 0.555 nan 8.150 nan 0.000 0.444 617 V N -2.248 117.602 119.914 -0.107 0.000 2.515 617 V HA -0.135 3.984 4.120 -0.001 0.000 0.250 617 V C 2.088 178.218 176.094 0.060 0.000 1.058 617 V CA 1.606 63.924 62.300 0.031 0.000 1.064 617 V CB -0.803 31.123 31.823 0.172 0.000 0.675 617 V HN 0.389 nan 8.190 nan 0.000 0.461 618 I N 0.970 121.534 120.570 -0.010 0.000 2.252 618 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 618 I C 2.577 178.705 176.117 0.018 0.000 1.102 618 I CA 2.140 63.494 61.300 0.089 0.000 1.385 618 I CB -1.236 36.833 38.000 0.116 0.000 1.064 618 I HN 0.473 nan 8.210 nan 0.000 0.414 619 K N 1.179 121.410 120.400 -0.282 0.000 2.057 619 K HA -0.240 4.079 4.320 -0.001 0.000 0.207 619 K C 2.092 178.682 176.600 -0.017 0.000 1.049 619 K CA 1.683 57.806 56.287 -0.274 0.000 0.931 619 K CB -0.069 32.070 32.500 -0.602 0.000 0.714 619 K HN 0.290 nan 8.250 nan 0.000 0.440 620 E N -0.069 120.119 120.200 -0.020 0.000 2.058 620 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 620 E C 1.797 178.445 176.600 0.081 0.000 0.997 620 E CA 1.216 57.639 56.400 0.037 0.000 0.801 620 E CB -0.171 29.552 29.700 0.038 0.000 0.746 620 E HN 0.447 nan 8.360 nan 0.000 0.450 621 A N 0.588 123.476 122.820 0.113 0.000 1.873 621 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 621 A C 2.038 179.692 177.584 0.116 0.000 1.186 621 A CA 1.273 53.379 52.037 0.116 0.000 0.616 621 A CB -0.980 18.112 19.000 0.153 0.000 0.823 621 A HN 0.505 nan 8.150 nan 0.000 0.442 622 F N 1.260 121.223 119.950 0.022 0.000 2.069 622 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 622 F C 1.721 177.523 175.800 0.002 0.000 1.113 622 F CA 2.326 60.329 58.000 0.006 0.000 1.214 622 F CB -0.116 38.910 39.000 0.043 0.000 0.978 622 F HN 0.252 nan 8.300 nan 0.000 0.474 623 D N -0.404 120.174 120.400 0.296 0.000 2.219 623 D HA -0.136 4.504 4.640 -0.001 0.000 0.205 623 D C 2.444 178.772 176.300 0.048 0.000 0.970 623 D CA 1.342 55.453 54.000 0.186 0.000 0.851 623 D CB -0.612 40.281 40.800 0.154 0.000 0.943 623 D HN 0.386 nan 8.370 nan 0.000 0.488 624 S N -0.196 115.518 115.700 0.024 0.000 2.500 624 S HA -0.136 4.333 4.470 -0.001 0.000 0.239 624 S C 1.824 176.403 174.600 -0.036 0.000 0.989 624 S CA 1.413 59.610 58.200 -0.005 0.000 0.951 624 S CB -0.757 62.446 63.200 0.004 0.000 0.759 624 S HN 0.343 nan 8.310 nan 0.000 0.523 625 T N -2.007 112.503 114.554 -0.074 0.000 3.100 625 T HA 0.351 4.700 4.350 -0.001 0.000 0.253 625 T C 0.515 175.174 174.700 -0.069 0.000 1.118 625 T CA 0.249 62.291 62.100 -0.096 0.000 1.058 625 T CB -0.074 68.684 68.868 -0.183 0.000 0.953 625 T HN 0.361 nan 8.240 nan 0.000 0.515 626 S N -0.718 114.955 115.700 -0.045 0.000 2.565 626 S HA 0.533 5.003 4.470 -0.001 0.000 0.269 626 S C -0.198 174.367 174.600 -0.057 0.000 1.153 626 S CA -0.918 57.276 58.200 -0.010 0.000 0.835 626 S CB 1.602 64.826 63.200 0.040 0.000 1.122 626 S HN 0.172 nan 8.310 nan 0.000 0.462 627 R N 0.808 121.218 120.500 -0.150 0.000 2.246 627 R HA 0.331 4.670 4.340 -0.001 0.000 0.199 627 R C 0.604 176.532 176.300 -0.621 0.000 0.984 627 R CA 1.035 56.875 56.100 -0.434 0.000 1.015 627 R CB -0.053 29.840 30.300 -0.678 0.000 0.930 627 R HN 0.612 nan 8.270 nan 0.000 0.475 628 F N -0.451 119.519 119.950 0.034 0.000 2.637 628 F HA 0.391 4.917 4.527 -0.001 0.000 0.284 628 F C 0.951 176.799 175.800 0.079 0.000 1.105 628 F CA -0.593 57.435 58.000 0.047 0.000 1.356 628 F CB 0.093 39.114 39.000 0.035 0.000 1.096 628 F HN -0.180 nan 8.300 nan 0.000 0.616 629 A N 2.128 125.101 122.820 0.256 0.000 2.476 629 A HA 0.425 4.745 4.320 -0.001 0.000 0.275 629 A C 0.034 177.801 177.584 0.306 0.000 1.133 629 A CA -0.068 52.142 52.037 0.287 0.000 0.797 629 A CB -0.183 18.962 19.000 0.242 0.000 1.081 629 A HN 0.106 nan 8.150 nan 0.000 0.510 630 R N 2.922 123.583 120.500 0.268 0.000 2.412 630 R HA 0.234 4.574 4.340 -0.001 0.000 0.304 630 R C -1.055 175.320 176.300 0.125 0.000 1.066 630 R CA -0.938 55.277 56.100 0.192 0.000 0.923 630 R CB 1.044 31.422 30.300 0.130 0.000 1.156 630 R HN 0.697 nan 8.270 nan 0.000 0.513 631 L N 3.324 124.564 121.223 0.028 0.000 2.559 631 L HA -0.066 4.273 4.340 -0.001 0.000 0.274 631 L C 1.068 177.995 176.870 0.095 0.000 1.205 631 L CA 1.065 55.802 54.840 -0.171 0.000 0.907 631 L CB 0.626 42.433 42.059 -0.420 0.000 1.153 631 L HN 0.449 nan 8.230 nan 0.000 0.490 632 Q N 4.274 124.137 119.800 0.105 0.000 2.390 632 Q HA 0.171 4.511 4.340 -0.001 0.000 0.216 632 Q C -0.200 175.852 176.000 0.087 0.000 0.916 632 Q CA 0.820 56.697 55.803 0.124 0.000 0.911 632 Q CB 0.325 29.089 28.738 0.044 0.000 1.035 632 Q HN 0.815 nan 8.270 nan 0.000 0.541 633 K N -1.230 119.220 120.400 0.083 0.000 2.658 633 K HA 0.534 4.853 4.320 -0.001 0.000 0.293 633 K C -1.533 175.090 176.600 0.038 0.000 1.026 633 K CA -0.800 55.446 56.287 -0.068 0.000 0.871 633 K CB 0.838 33.242 32.500 -0.159 0.000 1.524 633 K HN -0.180 nan 8.250 nan 0.000 0.400 634 L N 1.230 122.437 121.223 -0.026 0.000 2.401 634 L HA 0.459 4.799 4.340 -0.001 0.000 0.266 634 L C -1.477 175.417 176.870 0.041 0.000 0.991 634 L CA -0.388 54.430 54.840 -0.036 0.000 0.818 634 L CB 1.527 43.551 42.059 -0.059 0.000 1.321 634 L HN 0.861 nan 8.230 nan 0.000 0.413 635 H N 1.109 120.156 119.070 -0.038 0.000 2.800 635 H HA 0.609 5.164 4.556 -0.001 0.000 0.322 635 H C -0.895 174.510 175.328 0.128 0.000 0.979 635 H CA -0.683 55.385 56.048 0.033 0.000 1.277 635 H CB 1.140 30.925 29.762 0.039 0.000 1.484 635 H HN 0.609 nan 8.280 nan 0.000 0.512 636 T N 1.895 116.416 114.554 -0.054 0.000 2.794 636 T HA 0.587 4.937 4.350 -0.001 0.000 0.280 636 T C -0.300 174.284 174.700 -0.194 0.000 0.987 636 T CA -0.917 61.121 62.100 -0.104 0.000 0.993 636 T CB 1.322 70.161 68.868 -0.049 0.000 0.939 636 T HN 0.467 nan 8.240 nan 0.000 0.449 637 S N 3.372 118.939 115.700 -0.221 0.000 2.536 637 S HA 0.718 5.188 4.470 -0.001 0.000 0.287 637 S C -0.451 174.086 174.600 -0.103 0.000 1.101 637 S CA -1.076 57.003 58.200 -0.201 0.000 0.950 637 S CB 0.690 63.710 63.200 -0.299 0.000 1.056 637 S HN 1.025 nan 8.310 nan 0.000 0.481 638 I N 1.397 121.939 120.570 -0.046 0.000 2.750 638 I HA 0.973 5.143 4.170 -0.001 0.000 0.308 638 I C -0.555 175.580 176.117 0.030 0.000 1.016 638 I CA -1.235 60.070 61.300 0.008 0.000 1.098 638 I CB 2.088 40.076 38.000 -0.020 0.000 1.279 638 I HN 0.724 nan 8.210 nan 0.000 0.454 639 A N 4.113 126.980 122.820 0.078 0.000 2.855 639 A HA 0.723 5.043 4.320 -0.001 0.000 0.313 639 A C 0.368 177.979 177.584 0.046 0.000 1.173 639 A CA 0.115 52.191 52.037 0.064 0.000 0.753 639 A CB -0.152 18.916 19.000 0.113 0.000 1.200 639 A HN 1.887 nan 8.150 nan 0.000 0.442 640 G N 2.843 111.654 108.800 0.017 0.000 2.561 640 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.289 640 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.289 640 G C 1.134 176.029 174.900 -0.009 0.000 1.169 640 G CA 0.904 46.007 45.100 0.005 0.000 0.980 640 G HN 1.641 nan 8.290 nan 0.000 0.550 641 R N 1.288 121.780 120.500 -0.014 0.000 2.299 641 R HA 0.152 4.492 4.340 -0.001 0.000 0.197 641 R C 0.282 176.547 176.300 -0.059 0.000 0.971 641 R CA 0.712 56.792 56.100 -0.033 0.000 1.030 641 R CB -0.252 30.033 30.300 -0.026 0.000 0.932 641 R HN 0.369 nan 8.270 nan 0.000 0.477 642 N N 1.365 120.033 118.700 -0.053 0.000 2.529 642 N HA 0.210 4.949 4.740 -0.001 0.000 0.278 642 N C -1.316 174.090 175.510 -0.173 0.000 1.146 642 N CA -0.424 52.547 53.050 -0.133 0.000 0.980 642 N CB 1.537 39.975 38.487 -0.082 0.000 1.124 642 N HN 0.101 nan 8.380 nan 0.000 0.458 643 L N 2.788 123.819 121.223 -0.320 0.000 2.381 643 L HA 0.471 4.810 4.340 -0.001 0.000 0.274 643 L C -1.801 174.788 176.870 -0.468 0.000 0.988 643 L CA -0.713 53.969 54.840 -0.263 0.000 0.824 643 L CB 0.803 42.758 42.059 -0.172 0.000 1.263 643 L HN 0.422 nan 8.230 nan 0.000 0.410 644 Y N 5.680 125.834 120.300 -0.243 0.000 2.331 644 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 644 Y C -0.152 175.635 175.900 -0.188 0.000 0.992 644 Y CA -0.525 57.391 58.100 -0.307 0.000 1.121 644 Y CB 1.415 39.385 38.460 -0.817 0.000 1.184 644 Y HN 0.397 nan 8.280 nan 0.000 0.469 645 I N 4.210 124.859 120.570 0.131 0.000 2.382 645 I HA 0.394 4.564 4.170 -0.001 0.000 0.285 645 I C -0.243 176.024 176.117 0.251 0.000 1.007 645 I CA -0.788 60.572 61.300 0.100 0.000 1.142 645 I CB 1.518 39.506 38.000 -0.019 0.000 1.289 645 I HN 0.467 nan 8.210 nan 0.000 0.453 646 R N 6.314 126.962 120.500 0.248 0.000 2.205 646 R HA 0.415 4.755 4.340 -0.001 0.000 0.342 646 R C -1.316 175.043 176.300 0.098 0.000 1.058 646 R CA -0.473 55.771 56.100 0.240 0.000 0.904 646 R CB 0.436 30.808 30.300 0.121 0.000 1.089 646 R HN 0.338 nan 8.270 nan 0.000 0.471 647 F N 2.711 122.741 119.950 0.133 0.000 2.420 647 F HA 0.201 4.727 4.527 -0.001 0.000 0.352 647 F C 0.620 176.430 175.800 0.016 0.000 1.108 647 F CA 0.014 58.044 58.000 0.050 0.000 1.162 647 F CB 1.409 40.455 39.000 0.076 0.000 1.118 647 F HN 0.393 nan 8.300 nan 0.000 0.510 648 Q N 2.824 122.690 119.800 0.110 0.000 2.325 648 Q HA 0.566 4.906 4.340 -0.001 0.000 0.270 648 Q C -1.128 174.885 176.000 0.022 0.000 1.020 648 Q CA -0.464 55.383 55.803 0.074 0.000 0.785 648 Q CB 1.782 30.546 28.738 0.044 0.000 1.259 648 Q HN 0.693 nan 8.270 nan 0.000 0.452 649 S N 3.099 118.836 115.700 0.061 0.000 2.546 649 S HA 0.589 5.058 4.470 -0.001 0.000 0.274 649 S C -0.972 173.702 174.600 0.123 0.000 1.121 649 S CA -0.839 57.404 58.200 0.072 0.000 0.887 649 S CB 1.151 64.429 63.200 0.129 0.000 1.094 649 S HN 0.648 nan 8.310 nan 0.000 0.474 650 R N 1.445 122.019 120.500 0.124 0.000 2.707 650 R HA 0.368 4.708 4.340 -0.001 0.000 0.270 650 R C 0.521 176.917 176.300 0.161 0.000 1.083 650 R CA 0.266 56.439 56.100 0.122 0.000 1.182 650 R CB 0.521 30.892 30.300 0.119 0.000 1.084 650 R HN 0.876 nan 8.270 nan 0.000 0.528 651 S N -1.725 114.056 115.700 0.134 0.000 3.022 651 S HA 0.227 4.697 4.470 -0.001 0.000 0.247 651 S C 0.745 175.388 174.600 0.072 0.000 0.845 651 S CA 0.033 58.314 58.200 0.135 0.000 1.104 651 S CB 0.088 63.344 63.200 0.094 0.000 1.228 651 S HN 1.019 nan 8.310 nan 0.000 0.532 652 G N 3.042 111.911 108.800 0.115 0.000 2.614 652 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.303 652 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.303 652 G C 0.147 174.997 174.900 -0.084 0.000 1.270 652 G CA 0.843 45.946 45.100 0.006 0.000 0.988 652 G HN 0.475 nan 8.290 nan 0.000 0.551 653 D N 1.854 122.134 120.400 -0.198 0.000 2.340 653 D HA 0.391 5.031 4.640 -0.001 0.000 0.220 653 D C 1.373 177.591 176.300 -0.136 0.000 1.039 653 D CA 0.891 54.804 54.000 -0.144 0.000 0.866 653 D CB 0.065 40.774 40.800 -0.152 0.000 0.913 653 D HN 0.752 nan 8.370 nan 0.000 0.523 654 A N 1.042 123.773 122.820 -0.148 0.000 2.322 654 A HA 0.225 4.544 4.320 -0.001 0.000 0.269 654 A C 1.297 178.845 177.584 -0.060 0.000 1.094 654 A CA -0.417 51.556 52.037 -0.107 0.000 0.807 654 A CB 1.029 19.965 19.000 -0.107 0.000 1.047 654 A HN -0.009 nan 8.150 nan 0.000 0.487 655 M N 1.526 121.092 119.600 -0.057 0.000 2.213 655 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 655 M C 1.339 177.640 176.300 0.001 0.000 1.062 655 M CA 2.531 57.809 55.300 -0.036 0.000 1.105 655 M CB -0.914 31.655 32.600 -0.052 0.000 1.385 655 M HN 1.725 nan 8.290 nan 0.000 0.417 656 G N -0.220 108.580 108.800 0.001 0.000 2.176 656 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 656 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 656 G C 0.890 175.816 174.900 0.043 0.000 0.979 656 G CA 0.665 45.784 45.100 0.031 0.000 0.641 656 G HN 0.419 nan 8.290 nan 0.000 0.530 657 M N 0.188 119.807 119.600 0.032 0.000 2.080 657 M HA -0.090 4.390 4.480 -0.001 0.000 0.260 657 M C 2.411 178.725 176.300 0.024 0.000 1.068 657 M CA 2.028 57.351 55.300 0.039 0.000 1.109 657 M CB -0.868 31.752 32.600 0.034 0.000 1.342 657 M HN 0.359 nan 8.290 nan 0.000 0.405 658 N N 0.213 118.918 118.700 0.008 0.000 2.080 658 N HA -0.147 4.593 4.740 -0.001 0.000 0.189 658 N C 1.697 177.194 175.510 -0.021 0.000 1.036 658 N CA 1.266 54.312 53.050 -0.007 0.000 0.846 658 N CB -0.500 37.982 38.487 -0.009 0.000 1.015 658 N HN 0.386 nan 8.380 nan 0.000 0.423 659 M N 0.164 119.759 119.600 -0.008 0.000 2.082 659 M HA -0.172 4.307 4.480 -0.001 0.000 0.258 659 M C 1.465 177.730 176.300 -0.059 0.000 1.069 659 M CA 1.582 56.872 55.300 -0.017 0.000 1.102 659 M CB -0.039 32.582 32.600 0.035 0.000 1.336 659 M HN -0.030 nan 8.290 nan 0.000 0.404 660 I N 0.255 120.837 120.570 0.021 0.000 2.315 660 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 660 I C 2.425 178.517 176.117 -0.041 0.000 1.117 660 I CA 1.226 62.578 61.300 0.087 0.000 1.404 660 I CB -0.642 37.489 38.000 0.218 0.000 1.071 660 I HN 0.273 nan 8.210 nan 0.000 0.419 661 S N -0.030 115.644 115.700 -0.042 0.000 2.368 661 S HA -0.219 4.251 4.470 -0.001 0.000 0.224 661 S C 2.047 176.556 174.600 -0.150 0.000 1.029 661 S CA 1.257 59.416 58.200 -0.069 0.000 0.988 661 S CB -0.222 62.960 63.200 -0.029 0.000 0.838 661 S HN 0.402 nan 8.310 nan 0.000 0.462 662 K N 0.938 121.237 120.400 -0.169 0.000 2.057 662 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 662 K C 2.240 178.638 176.600 -0.337 0.000 1.049 662 K CA 1.300 57.470 56.287 -0.195 0.000 0.931 662 K CB -0.565 31.847 32.500 -0.147 0.000 0.714 662 K HN 0.365 nan 8.250 nan 0.000 0.440 663 G N -0.198 108.248 108.800 -0.590 0.000 2.422 663 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 663 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 663 G C 1.392 175.754 174.900 -0.896 0.000 1.146 663 G CA 1.330 45.745 45.100 -1.141 0.000 0.769 663 G HN 0.332 nan 8.290 nan 0.000 0.547 664 T N 0.330 114.523 114.554 -0.603 0.000 2.746 664 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 664 T C 2.111 176.626 174.700 -0.309 0.000 1.039 664 T CA 1.478 63.277 62.100 -0.502 0.000 1.142 664 T CB -0.157 68.464 68.868 -0.412 0.000 0.866 664 T HN 0.572 nan 8.240 nan 0.000 0.444 665 E N 0.980 121.052 120.200 -0.213 0.000 2.077 665 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 665 E C 2.190 178.740 176.600 -0.084 0.000 0.989 665 E CA 1.287 57.617 56.400 -0.117 0.000 0.800 665 E CB -0.053 29.587 29.700 -0.100 0.000 0.746 665 E HN 0.387 nan 8.360 nan 0.000 0.452 666 K N 0.056 120.386 120.400 -0.117 0.000 2.103 666 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 666 K C 1.961 178.576 176.600 0.025 0.000 1.052 666 K CA 1.105 57.360 56.287 -0.053 0.000 0.945 666 K CB -0.163 32.288 32.500 -0.083 0.000 0.722 666 K HN 0.166 nan 8.250 nan 0.000 0.443 667 A N 0.961 123.801 122.820 0.032 0.000 1.933 667 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 667 A C 2.063 179.791 177.584 0.241 0.000 1.175 667 A CA 1.247 53.403 52.037 0.199 0.000 0.628 667 A CB -0.593 18.617 19.000 0.349 0.000 0.814 667 A HN 0.317 nan 8.150 nan 0.000 0.444 668 L N -0.755 120.561 121.223 0.155 0.000 2.093 668 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 668 L C 2.908 179.883 176.870 0.174 0.000 1.085 668 L CA 1.403 56.356 54.840 0.188 0.000 0.755 668 L CB -0.450 41.675 42.059 0.109 0.000 0.904 668 L HN 0.518 nan 8.230 nan 0.000 0.435 669 S N 0.234 116.004 115.700 0.117 0.000 2.368 669 S HA -0.242 4.227 4.470 -0.001 0.000 0.225 669 S C 2.065 176.769 174.600 0.173 0.000 1.030 669 S CA 1.795 60.063 58.200 0.114 0.000 0.999 669 S CB -0.030 63.203 63.200 0.056 0.000 0.844 669 S HN 0.240 nan 8.310 nan 0.000 0.459 670 K N 0.906 121.418 120.400 0.186 0.000 2.057 670 K HA 0.058 4.377 4.320 -0.001 0.000 0.206 670 K C 1.972 178.771 176.600 0.331 0.000 1.050 670 K CA 1.296 57.722 56.287 0.232 0.000 0.935 670 K CB -0.892 31.764 32.500 0.260 0.000 0.715 670 K HN 0.381 nan 8.250 nan 0.000 0.439 671 L N 0.831 122.262 121.223 0.348 0.000 2.083 671 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 671 L C 2.313 179.378 176.870 0.324 0.000 1.083 671 L CA 1.981 57.040 54.840 0.365 0.000 0.752 671 L CB -0.763 41.505 42.059 0.349 0.000 0.899 671 L HN 0.494 nan 8.230 nan 0.000 0.433 672 H N -0.436 118.737 119.070 0.172 0.000 2.423 672 H HA -0.132 4.423 4.556 -0.001 0.000 0.297 672 H C 1.789 177.142 175.328 0.043 0.000 1.075 672 H CA 1.677 57.792 56.048 0.112 0.000 1.342 672 H CB 0.387 30.192 29.762 0.070 0.000 1.395 672 H HN 0.553 nan 8.280 nan 0.000 0.530 673 E N -0.412 119.779 120.200 -0.014 0.000 2.150 673 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 673 E C 1.666 178.048 176.600 -0.363 0.000 0.985 673 E CA 0.900 57.186 56.400 -0.189 0.000 0.814 673 E CB -0.009 29.597 29.700 -0.157 0.000 0.752 673 E HN 0.567 nan 8.360 nan 0.000 0.466 674 Y N -0.906 119.189 120.300 -0.342 0.000 2.337 674 Y HA -0.012 4.538 4.550 -0.001 0.000 0.293 674 Y C 0.548 175.835 175.900 -1.022 0.000 1.123 674 Y CA 0.630 58.290 58.100 -0.734 0.000 1.201 674 Y CB 0.452 38.262 38.460 -1.083 0.000 1.011 674 Y HN -0.099 nan 8.280 nan 0.000 0.545 675 F N 0.751 120.591 119.950 -0.182 0.000 2.564 675 F HA 0.329 4.856 4.527 -0.001 0.000 0.361 675 F C -1.832 173.791 175.800 -0.295 0.000 1.161 675 F CA -2.491 55.388 58.000 -0.202 0.000 1.198 675 F CB 0.999 39.901 39.000 -0.163 0.000 1.424 675 F HN -0.160 nan 8.300 nan 0.000 0.517 676 P HA -0.202 nan 4.420 nan 0.000 0.219 676 P C 0.728 177.935 177.300 -0.154 0.000 1.146 676 P CA 1.534 64.346 63.100 -0.479 0.000 0.808 676 P CB 0.353 31.883 31.700 -0.285 0.000 0.779 677 E N -0.912 119.280 120.200 -0.012 0.000 2.482 677 E HA 0.013 4.362 4.350 -0.001 0.000 0.196 677 E C 1.197 177.857 176.600 0.100 0.000 1.047 677 E CA -0.152 56.282 56.400 0.055 0.000 0.869 677 E CB -0.219 29.506 29.700 0.042 0.000 0.836 677 E HN 0.317 nan 8.360 nan 0.000 0.520 678 M N 2.149 121.840 119.600 0.152 0.000 2.217 678 M HA -0.010 4.469 4.480 -0.001 0.000 0.352 678 M C -0.246 176.168 176.300 0.191 0.000 1.376 678 M CA 0.224 55.620 55.300 0.160 0.000 1.107 678 M CB 0.662 33.365 32.600 0.172 0.000 1.723 678 M HN -0.144 nan 8.290 nan 0.000 0.461 679 Q N 5.625 125.467 119.800 0.070 0.000 2.290 679 Q HA 0.418 4.757 4.340 -0.001 0.000 0.259 679 Q C -1.489 174.504 176.000 -0.012 0.000 0.941 679 Q CA -0.532 55.282 55.803 0.018 0.000 0.912 679 Q CB 1.027 29.765 28.738 0.000 0.000 1.244 679 Q HN 0.830 nan 8.270 nan 0.000 0.441 680 I N 5.672 126.216 120.570 -0.043 0.000 2.308 680 I HA -0.011 4.158 4.170 -0.001 0.000 0.293 680 I C 0.593 176.687 176.117 -0.038 0.000 1.078 680 I CA -0.287 60.991 61.300 -0.036 0.000 1.292 680 I CB 0.870 38.842 38.000 -0.048 0.000 1.423 680 I HN 0.745 nan 8.210 nan 0.000 0.493 681 L N 7.025 128.225 121.223 -0.037 0.000 2.102 681 L HA 0.359 4.698 4.340 -0.001 0.000 0.202 681 L C 0.790 177.653 176.870 -0.013 0.000 1.076 681 L CA 1.143 55.965 54.840 -0.030 0.000 0.761 681 L CB 0.002 42.035 42.059 -0.043 0.000 0.921 681 L HN 0.676 nan 8.230 nan 0.000 0.444 682 A N -2.256 120.562 122.820 -0.004 0.000 2.517 682 A HA 0.436 4.755 4.320 -0.001 0.000 0.297 682 A C 0.342 177.946 177.584 0.034 0.000 1.050 682 A CA 0.061 52.108 52.037 0.018 0.000 0.694 682 A CB 0.796 19.817 19.000 0.035 0.000 1.277 682 A HN -0.103 nan 8.150 nan 0.000 0.400 683 V N 1.631 121.563 119.914 0.030 0.000 2.594 683 V HA -0.005 4.114 4.120 -0.001 0.000 0.253 683 V C 1.042 177.181 176.094 0.075 0.000 1.069 683 V CA 2.684 65.005 62.300 0.036 0.000 1.082 683 V CB 0.181 32.007 31.823 0.006 0.000 0.680 683 V HN 1.089 nan 8.190 nan 0.000 0.469 684 S N -0.560 115.189 115.700 0.082 0.000 2.640 684 S HA 0.611 5.081 4.470 -0.001 0.000 0.320 684 S C 0.479 175.161 174.600 0.135 0.000 1.097 684 S CA -0.031 58.240 58.200 0.118 0.000 1.092 684 S CB 1.207 64.465 63.200 0.097 0.000 0.988 684 S HN 0.472 nan 8.310 nan 0.000 0.470 685 G N 3.100 112.019 108.800 0.198 0.000 3.605 685 G HA2 0.213 4.172 3.960 -0.001 0.000 0.277 685 G HA3 0.213 4.172 3.960 -0.001 0.000 0.277 685 G C 0.382 175.457 174.900 0.291 0.000 1.093 685 G CA -0.593 44.654 45.100 0.244 0.000 0.821 685 G HN 0.803 nan 8.290 nan 0.000 0.532 686 N N -1.553 117.281 118.700 0.222 0.000 2.800 686 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 686 N C 0.298 175.949 175.510 0.236 0.000 1.078 686 N CA 0.778 53.938 53.050 0.184 0.000 0.804 686 N CB -1.602 36.964 38.487 0.132 0.000 1.135 686 N HN 0.513 nan 8.380 nan 0.000 0.565 687 Y N -0.230 120.153 120.300 0.137 0.000 2.485 687 Y HA 0.258 4.807 4.550 -0.001 0.000 0.260 687 Y C 1.676 177.651 175.900 0.126 0.000 1.173 687 Y CA -0.142 58.027 58.100 0.114 0.000 1.252 687 Y CB -0.052 38.518 38.460 0.183 0.000 1.123 687 Y HN 0.355 nan 8.280 nan 0.000 0.524 688 C N -0.838 118.539 119.300 0.130 0.000 2.455 688 C HA -0.048 4.412 4.460 -0.001 0.000 0.281 688 C C 1.165 176.158 174.990 0.005 0.000 1.237 688 C CA 1.039 60.104 59.018 0.079 0.000 1.726 688 C CB -1.198 26.610 27.740 0.113 0.000 2.068 688 C HN 0.335 nan 8.230 nan 0.000 0.466 689 T N 0.751 115.315 114.554 0.017 0.000 2.824 689 T HA 0.405 4.755 4.350 -0.001 0.000 0.280 689 T C -1.088 173.648 174.700 0.060 0.000 0.995 689 T CA 0.078 62.209 62.100 0.052 0.000 1.009 689 T CB 1.449 70.344 68.868 0.043 0.000 0.955 689 T HN 0.321 nan 8.240 nan 0.000 0.452 690 D N 1.946 122.388 120.400 0.069 0.000 2.280 690 D HA 0.327 4.966 4.640 -0.001 0.000 0.236 690 D C 0.034 176.368 176.300 0.057 0.000 1.082 690 D CA -0.469 53.570 54.000 0.065 0.000 0.834 690 D CB 0.456 41.297 40.800 0.068 0.000 1.100 690 D HN 0.495 nan 8.370 nan 0.000 0.486 691 K N 0.831 121.263 120.400 0.053 0.000 3.209 691 K HA -0.239 4.081 4.320 -0.001 0.000 0.289 691 K C -0.631 175.990 176.600 0.034 0.000 1.191 691 K CA 0.779 57.092 56.287 0.044 0.000 0.851 691 K CB -0.958 31.569 32.500 0.044 0.000 1.242 691 K HN 0.317 nan 8.250 nan 0.000 0.480 692 K N 0.070 120.491 120.400 0.034 0.000 2.464 692 K HA 0.353 4.672 4.320 -0.001 0.000 0.253 692 K C -2.700 173.912 176.600 0.021 0.000 0.933 692 K CA -2.027 54.274 56.287 0.025 0.000 0.801 692 K CB 1.586 34.105 32.500 0.031 0.000 1.271 692 K HN -0.227 nan 8.250 nan 0.000 0.430 693 P HA 0.258 nan 4.420 nan 0.000 0.268 693 P C -1.341 175.966 177.300 0.011 0.000 1.205 693 P CA -0.388 62.710 63.100 -0.004 0.000 0.771 693 P CB 1.040 32.722 31.700 -0.031 0.000 0.858 694 A N 2.009 124.845 122.820 0.026 0.000 2.512 694 A HA 0.538 4.858 4.320 -0.001 0.000 0.294 694 A C 0.854 178.483 177.584 0.075 0.000 1.054 694 A CA -0.092 51.970 52.037 0.041 0.000 0.756 694 A CB 0.988 20.011 19.000 0.039 0.000 1.293 694 A HN 0.404 nan 8.150 nan 0.000 0.395 695 A N 1.982 124.850 122.820 0.081 0.000 1.978 695 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 695 A C 1.786 179.468 177.584 0.163 0.000 1.170 695 A CA 1.890 54.015 52.037 0.147 0.000 0.636 695 A CB -0.586 18.488 19.000 0.123 0.000 0.810 695 A HN 1.313 nan 8.150 nan 0.000 0.448 696 I N -0.271 120.348 120.570 0.082 0.000 2.286 696 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 696 I C 1.891 178.030 176.117 0.036 0.000 1.115 696 I CA 1.590 62.905 61.300 0.025 0.000 1.392 696 I CB -0.158 37.783 38.000 -0.099 0.000 1.065 696 I HN 0.285 nan 8.210 nan 0.000 0.418 697 N N 0.398 119.141 118.700 0.073 0.000 2.142 697 N HA -0.241 4.498 4.740 -0.001 0.000 0.186 697 N C 1.461 177.065 175.510 0.157 0.000 1.023 697 N CA 1.439 54.543 53.050 0.090 0.000 0.852 697 N CB -0.614 37.934 38.487 0.101 0.000 0.998 697 N HN 0.615 nan 8.380 nan 0.000 0.424 698 W N 1.483 122.786 121.300 0.005 0.000 2.358 698 W HA -0.081 4.579 4.660 -0.000 0.000 0.303 698 W C 1.425 177.950 176.519 0.010 0.000 1.208 698 W CA 0.874 58.231 57.345 0.020 0.000 1.274 698 W CB -0.136 29.349 29.460 0.043 0.000 1.138 698 W HN -0.011 nan 8.180 nan 0.000 0.515 699 I N 0.407 120.987 120.570 0.016 0.000 2.480 699 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 699 I C 1.979 178.011 176.117 -0.142 0.000 1.124 699 I CA 1.218 62.439 61.300 -0.131 0.000 1.444 699 I CB -0.398 37.602 38.000 -0.002 0.000 1.098 699 I HN -0.103 nan 8.210 nan 0.000 0.428 700 E N 0.746 120.894 120.200 -0.087 0.000 2.452 700 E HA 0.244 4.594 4.350 -0.001 0.000 0.197 700 E C 0.785 177.335 176.600 -0.083 0.000 1.022 700 E CA 0.369 56.710 56.400 -0.098 0.000 0.890 700 E CB 0.533 30.180 29.700 -0.088 0.000 0.918 700 E HN 0.429 nan 8.360 nan 0.000 0.496 701 G N 1.961 110.722 108.800 -0.065 0.000 2.733 701 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.686 701 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.686 701 G C -0.674 174.224 174.900 -0.003 0.000 1.373 701 G CA -0.277 44.799 45.100 -0.040 0.000 0.838 701 G HN 0.178 nan 8.290 nan 0.000 0.588 702 R N 0.576 121.087 120.500 0.020 0.000 2.536 702 R HA 0.591 4.931 4.340 -0.001 0.000 0.269 702 R C 0.956 177.282 176.300 0.044 0.000 1.113 702 R CA 0.801 56.923 56.100 0.036 0.000 0.948 702 R CB 1.110 31.440 30.300 0.049 0.000 1.237 702 R HN 2.811 nan 8.270 nan 0.000 0.441 703 G N 3.267 112.094 108.800 0.045 0.000 2.536 703 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.280 703 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.280 703 G C -0.992 173.926 174.900 0.031 0.000 1.152 703 G CA 0.129 45.255 45.100 0.044 0.000 0.970 703 G HN 0.513 nan 8.290 nan 0.000 0.549 704 K N 0.798 121.216 120.400 0.031 0.000 2.183 704 K HA 0.618 4.937 4.320 -0.001 0.000 0.274 704 K C -0.505 176.103 176.600 0.014 0.000 1.009 704 K CA -0.101 56.197 56.287 0.019 0.000 0.888 704 K CB 1.601 34.111 32.500 0.017 0.000 1.078 704 K HN 0.398 nan 8.250 nan 0.000 0.459 705 S N 1.889 117.587 115.700 -0.003 0.000 2.442 705 S HA 0.487 4.956 4.470 -0.001 0.000 0.297 705 S C -0.655 173.936 174.600 -0.016 0.000 1.131 705 S CA -0.836 57.353 58.200 -0.019 0.000 1.092 705 S CB 1.065 64.237 63.200 -0.047 0.000 0.998 705 S HN 0.259 nan 8.310 nan 0.000 0.478 706 V N 3.069 122.977 119.914 -0.011 0.000 3.007 706 V HA 0.688 4.808 4.120 -0.001 0.000 0.311 706 V C -0.594 175.496 176.094 -0.007 0.000 1.120 706 V CA -0.768 61.528 62.300 -0.007 0.000 0.980 706 V CB 2.128 33.951 31.823 -0.001 0.000 1.033 706 V HN 0.591 nan 8.190 nan 0.000 0.429 707 V N 2.618 122.530 119.914 -0.004 0.000 2.789 707 V HA 0.809 4.929 4.120 -0.001 0.000 0.311 707 V C -1.045 175.052 176.094 0.005 0.000 1.073 707 V CA -0.211 62.090 62.300 0.002 0.000 0.921 707 V CB 1.920 33.745 31.823 0.004 0.000 1.009 707 V HN 1.149 nan 8.190 nan 0.000 0.426 708 C N 5.582 124.883 119.300 0.001 0.000 2.994 708 C HA 0.930 5.389 4.460 -0.001 0.000 0.305 708 C C -1.043 173.926 174.990 -0.035 0.000 1.251 708 C CA -0.049 58.964 59.018 -0.009 0.000 1.478 708 C CB 1.490 29.221 27.740 -0.015 0.000 1.922 708 C HN 1.112 nan 8.230 nan 0.000 0.472 709 E N 3.055 123.225 120.200 -0.049 0.000 2.412 709 E HA 0.808 5.157 4.350 -0.001 0.000 0.279 709 E C -1.349 175.176 176.600 -0.124 0.000 0.984 709 E CA -0.756 55.559 56.400 -0.142 0.000 0.788 709 E CB 1.827 31.485 29.700 -0.071 0.000 1.277 709 E HN 1.186 nan 8.360 nan 0.000 0.455 710 A N 0.800 123.486 122.820 -0.224 0.000 2.601 710 A HA 0.603 4.922 4.320 -0.001 0.000 0.291 710 A C -1.663 175.845 177.584 -0.128 0.000 1.075 710 A CA -0.689 51.281 52.037 -0.112 0.000 0.671 710 A CB 1.885 20.842 19.000 -0.071 0.000 1.277 710 A HN 0.368 nan 8.150 nan 0.000 0.417 711 V N 2.250 122.155 119.914 -0.015 0.000 2.444 711 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 711 V C -0.801 175.305 176.094 0.019 0.000 1.022 711 V CA -0.489 61.831 62.300 0.034 0.000 0.850 711 V CB 1.445 33.327 31.823 0.098 0.000 0.992 711 V HN 0.648 nan 8.190 nan 0.000 0.426 712 I N 6.283 126.863 120.570 0.016 0.000 2.321 712 I HA 0.420 4.590 4.170 -0.001 0.000 0.291 712 I C -2.418 173.714 176.117 0.024 0.000 0.998 712 I CA -2.859 58.449 61.300 0.014 0.000 1.227 712 I CB 1.387 39.391 38.000 0.007 0.000 1.368 712 I HN 0.339 nan 8.210 nan 0.000 0.466 713 P HA 0.079 nan 4.420 nan 0.000 0.266 713 P C 0.707 178.019 177.300 0.021 0.000 1.195 713 P CA 0.064 63.178 63.100 0.022 0.000 0.768 713 P CB 0.871 32.582 31.700 0.019 0.000 0.838 714 A N 5.024 127.856 122.820 0.021 0.000 1.903 714 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 714 A C 1.899 179.493 177.584 0.017 0.000 1.191 714 A CA 2.387 54.435 52.037 0.019 0.000 0.638 714 A CB -1.203 17.808 19.000 0.018 0.000 0.823 714 A HN 0.710 nan 8.150 nan 0.000 0.451 715 K N -0.733 119.677 120.400 0.016 0.000 2.147 715 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 715 K C 1.534 178.144 176.600 0.016 0.000 1.049 715 K CA 1.600 57.896 56.287 0.015 0.000 0.936 715 K CB -0.493 32.015 32.500 0.014 0.000 0.722 715 K HN 0.215 nan 8.250 nan 0.000 0.446 716 V N 1.466 121.389 119.914 0.017 0.000 2.407 716 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 716 V C 2.404 178.509 176.094 0.019 0.000 1.041 716 V CA 1.079 63.389 62.300 0.017 0.000 1.040 716 V CB 0.071 31.903 31.823 0.016 0.000 0.671 716 V HN 0.171 nan 8.190 nan 0.000 0.455 717 V N 0.223 120.148 119.914 0.018 0.000 2.332 717 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 717 V C 2.542 178.647 176.094 0.019 0.000 1.055 717 V CA 2.536 64.847 62.300 0.017 0.000 1.038 717 V CB -0.767 31.066 31.823 0.015 0.000 0.651 717 V HN 0.496 nan 8.190 nan 0.000 0.450 718 R N -0.024 120.487 120.500 0.019 0.000 2.062 718 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 718 R C 2.352 178.668 176.300 0.028 0.000 1.136 718 R CA 1.928 58.041 56.100 0.022 0.000 0.948 718 R CB -0.146 30.165 30.300 0.019 0.000 0.845 718 R HN 0.624 nan 8.270 nan 0.000 0.430 719 E N -0.537 119.678 120.200 0.025 0.000 2.076 719 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 719 E C 1.970 178.587 176.600 0.029 0.000 0.979 719 E CA 1.242 57.658 56.400 0.026 0.000 0.807 719 E CB 0.238 29.950 29.700 0.020 0.000 0.761 719 E HN 0.157 nan 8.360 nan 0.000 0.454 720 V N 0.973 120.904 119.914 0.028 0.000 2.426 720 V HA -0.093 4.027 4.120 -0.001 0.000 0.242 720 V C 2.013 178.131 176.094 0.039 0.000 1.036 720 V CA 1.010 63.327 62.300 0.029 0.000 1.044 720 V CB -0.149 31.688 31.823 0.023 0.000 0.688 720 V HN 0.211 nan 8.190 nan 0.000 0.462 721 L N -0.036 121.210 121.223 0.037 0.000 2.554 721 L HA 0.133 4.473 4.340 -0.001 0.000 0.226 721 L C 0.718 177.621 176.870 0.056 0.000 1.137 721 L CA 0.105 54.970 54.840 0.042 0.000 0.863 721 L CB -0.239 41.835 42.059 0.025 0.000 0.985 721 L HN 0.275 nan 8.230 nan 0.000 0.451 722 K N 0.616 121.055 120.400 0.065 0.000 3.077 722 K HA -0.199 4.120 4.320 -0.001 0.000 0.264 722 K C 0.183 176.803 176.600 0.033 0.000 1.008 722 K CA 1.042 57.382 56.287 0.088 0.000 0.740 722 K CB -2.325 30.306 32.500 0.219 0.000 1.273 722 K HN 0.487 nan 8.250 nan 0.000 0.477 723 T N -1.860 112.699 114.554 0.009 0.000 2.606 723 T HA 0.584 4.934 4.350 -0.001 0.000 0.289 723 T C -1.163 173.534 174.700 -0.004 0.000 1.113 723 T CA 0.342 62.431 62.100 -0.018 0.000 1.106 723 T CB 1.673 70.515 68.868 -0.044 0.000 1.611 723 T HN 0.313 nan 8.240 nan 0.000 0.471 724 T N -1.338 113.211 114.554 -0.008 0.000 2.901 724 T HA 0.506 4.855 4.350 -0.001 0.000 0.293 724 T C 0.960 175.662 174.700 0.004 0.000 1.084 724 T CA -0.121 61.979 62.100 0.001 0.000 1.008 724 T CB 1.138 70.006 68.868 0.001 0.000 1.170 724 T HN 0.447 nan 8.240 nan 0.000 0.509 725 T N 0.381 114.942 114.554 0.011 0.000 2.788 725 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 725 T C 1.645 176.354 174.700 0.015 0.000 1.044 725 T CA 1.719 63.829 62.100 0.017 0.000 1.139 725 T CB -0.360 68.522 68.868 0.024 0.000 0.867 725 T HN 0.827 nan 8.240 nan 0.000 0.454 726 E N 0.892 121.099 120.200 0.011 0.000 2.051 726 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 726 E C 2.395 178.998 176.600 0.005 0.000 0.991 726 E CA 1.087 57.493 56.400 0.009 0.000 0.799 726 E CB -0.201 29.503 29.700 0.006 0.000 0.748 726 E HN 0.470 nan 8.360 nan 0.000 0.449 727 A N 0.989 123.808 122.820 -0.002 0.000 1.933 727 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 727 A C 2.191 179.770 177.584 -0.008 0.000 1.175 727 A CA 1.469 53.500 52.037 -0.010 0.000 0.628 727 A CB -0.385 18.603 19.000 -0.021 0.000 0.814 727 A HN 0.282 nan 8.150 nan 0.000 0.444 728 M N -0.456 119.142 119.600 -0.004 0.000 2.086 728 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 728 M C 2.214 178.520 176.300 0.010 0.000 1.067 728 M CA 1.477 56.778 55.300 0.000 0.000 1.116 728 M CB -1.161 31.442 32.600 0.006 0.000 1.348 728 M HN 0.427 nan 8.290 nan 0.000 0.407 729 I N -0.340 120.241 120.570 0.018 0.000 2.226 729 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 729 I C 2.372 178.501 176.117 0.020 0.000 1.100 729 I CA 1.172 62.487 61.300 0.026 0.000 1.374 729 I CB -0.368 37.651 38.000 0.030 0.000 1.057 729 I HN 0.249 nan 8.210 nan 0.000 0.413 730 E N 0.583 120.790 120.200 0.012 0.000 2.072 730 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 730 E C 2.188 178.792 176.600 0.007 0.000 0.985 730 E CA 1.107 57.512 56.400 0.008 0.000 0.801 730 E CB -0.106 29.596 29.700 0.003 0.000 0.750 730 E HN 0.227 nan 8.360 nan 0.000 0.452 731 V N 0.926 120.841 119.914 0.002 0.000 2.358 731 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 731 V C 2.140 178.238 176.094 0.008 0.000 1.047 731 V CA 1.934 64.233 62.300 -0.002 0.000 1.035 731 V CB -0.728 31.087 31.823 -0.013 0.000 0.658 731 V HN 0.320 nan 8.190 nan 0.000 0.452 732 N N 0.238 118.947 118.700 0.016 0.000 2.120 732 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 732 N C 1.643 177.175 175.510 0.038 0.000 1.024 732 N CA 1.676 54.744 53.050 0.029 0.000 0.852 732 N CB -0.218 38.291 38.487 0.036 0.000 1.003 732 N HN 0.472 nan 8.380 nan 0.000 0.424 733 I N 0.187 120.777 120.570 0.033 0.000 2.252 733 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 733 I C 1.500 177.637 176.117 0.034 0.000 1.102 733 I CA 0.843 62.164 61.300 0.035 0.000 1.385 733 I CB -0.264 37.752 38.000 0.027 0.000 1.064 733 I HN 0.253 nan 8.210 nan 0.000 0.414 734 N N 0.547 119.261 118.700 0.023 0.000 2.457 734 N HA -0.123 4.616 4.740 -0.001 0.000 0.180 734 N C 1.667 177.188 175.510 0.018 0.000 1.050 734 N CA 0.767 53.828 53.050 0.018 0.000 0.906 734 N CB 0.189 38.682 38.487 0.009 0.000 0.968 734 N HN 0.466 nan 8.380 nan 0.000 0.445 735 K N 0.821 121.233 120.400 0.019 0.000 2.214 735 K HA 0.106 4.426 4.320 -0.001 0.000 0.210 735 K C 1.111 177.728 176.600 0.028 0.000 1.036 735 K CA 0.273 56.567 56.287 0.011 0.000 0.958 735 K CB 0.166 32.665 32.500 -0.001 0.000 0.973 735 K HN -0.143 nan 8.250 nan 0.000 0.466 736 N N 1.015 119.744 118.700 0.048 0.000 2.396 736 N HA -0.040 4.699 4.740 -0.001 0.000 0.180 736 N C 1.705 177.323 175.510 0.181 0.000 1.028 736 N CA 0.876 53.979 53.050 0.089 0.000 0.893 736 N CB 0.123 38.664 38.487 0.091 0.000 0.967 736 N HN 0.254 nan 8.380 nan 0.000 0.440 737 L N -0.944 120.364 121.223 0.142 0.000 2.546 737 L HA 0.137 4.476 4.340 -0.001 0.000 0.182 737 L C 2.052 179.006 176.870 0.140 0.000 1.167 737 L CA 0.219 55.158 54.840 0.165 0.000 0.845 737 L CB -0.608 41.495 42.059 0.073 0.000 1.134 737 L HN -0.176 nan 8.230 nan 0.000 0.500 738 V N 0.717 120.678 119.914 0.077 0.000 2.295 738 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 738 V C 2.609 178.730 176.094 0.046 0.000 1.049 738 V CA 2.161 64.494 62.300 0.055 0.000 1.024 738 V CB -1.462 30.380 31.823 0.032 0.000 0.648 738 V HN 0.590 nan 8.190 nan 0.000 0.447 739 G N -0.444 108.375 108.800 0.031 0.000 2.421 739 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 739 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 739 G C 1.839 176.733 174.900 -0.011 0.000 1.171 739 G CA 1.221 46.324 45.100 0.005 0.000 0.775 739 G HN 0.508 nan 8.290 nan 0.000 0.543 740 S N 0.966 116.661 115.700 -0.009 0.000 2.399 740 S HA 0.023 4.492 4.470 -0.001 0.000 0.231 740 S C 2.745 177.315 174.600 -0.050 0.000 1.022 740 S CA 1.109 59.246 58.200 -0.105 0.000 0.983 740 S CB -0.294 62.749 63.200 -0.261 0.000 0.803 740 S HN 0.593 nan 8.310 nan 0.000 0.480 741 A N 1.834 124.708 122.820 0.089 0.000 1.898 741 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 741 A C 2.084 179.686 177.584 0.029 0.000 1.181 741 A CA 1.283 53.381 52.037 0.103 0.000 0.620 741 A CB -0.489 18.583 19.000 0.120 0.000 0.819 741 A HN 0.355 nan 8.150 nan 0.000 0.442 742 M N -0.280 119.329 119.600 0.014 0.000 2.159 742 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 742 M C 2.283 178.571 176.300 -0.019 0.000 1.063 742 M CA 1.524 56.823 55.300 -0.002 0.000 1.110 742 M CB -1.492 31.106 32.600 -0.004 0.000 1.374 742 M HN 0.472 nan 8.290 nan 0.000 0.411 743 A N -0.566 122.231 122.820 -0.038 0.000 2.206 743 A HA 0.364 4.684 4.320 -0.001 0.000 0.211 743 A C 1.530 179.074 177.584 -0.066 0.000 1.158 743 A CA 0.888 52.890 52.037 -0.057 0.000 0.761 743 A CB -0.847 18.105 19.000 -0.081 0.000 0.801 743 A HN 0.662 nan 8.150 nan 0.000 0.473 744 G N -0.205 108.560 108.800 -0.058 0.000 2.256 744 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.272 744 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.272 744 G C 0.187 175.023 174.900 -0.107 0.000 1.076 744 G CA 0.559 45.626 45.100 -0.056 0.000 0.882 744 G HN 1.066 nan 8.290 nan 0.000 0.497 745 S N -0.574 115.018 115.700 -0.180 0.000 2.586 745 S HA 0.735 5.205 4.470 -0.001 0.000 0.274 745 S C 0.489 174.877 174.600 -0.352 0.000 1.281 745 S CA -0.789 57.219 58.200 -0.320 0.000 1.035 745 S CB 0.426 63.315 63.200 -0.518 0.000 0.962 745 S HN 0.424 nan 8.310 nan 0.000 0.512 746 I N 4.165 124.517 120.570 -0.363 0.000 2.420 746 I HA 0.380 4.549 4.170 -0.001 0.000 0.282 746 I C 1.228 176.947 176.117 -0.664 0.000 1.019 746 I CA 0.132 61.210 61.300 -0.370 0.000 1.130 746 I CB 0.237 38.121 38.000 -0.194 0.000 1.262 746 I HN 1.038 nan 8.210 nan 0.000 0.454 747 G N 4.850 112.965 108.800 -1.142 0.000 2.195 747 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.246 747 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.246 747 G C 0.825 175.223 174.900 -0.837 0.000 0.984 747 G CA -0.018 44.192 45.100 -1.483 0.000 0.633 747 G HN 0.865 nan 8.290 nan 0.000 0.525 748 G N -0.012 108.286 108.800 -0.837 0.000 4.178 748 G HA2 0.482 4.441 3.960 -0.001 0.000 0.287 748 G HA3 0.482 4.441 3.960 -0.001 0.000 0.287 748 G C 0.114 174.655 174.900 -0.599 0.000 1.293 748 G CA -0.427 44.339 45.100 -0.558 0.000 1.393 748 G HN 0.420 nan 8.290 nan 0.000 0.623 749 Y N 1.429 121.629 120.300 -0.168 0.000 2.960 749 Y HA 0.236 4.785 4.550 -0.002 0.000 0.393 749 Y C 0.732 176.630 175.900 -0.003 0.000 1.118 749 Y CA -0.865 57.198 58.100 -0.061 0.000 1.850 749 Y CB -0.360 38.092 38.460 -0.013 0.000 1.827 749 Y HN 0.575 nan 8.280 nan 0.000 0.463 750 N N -1.953 116.767 118.700 0.034 0.000 2.825 750 N HA 0.653 5.392 4.740 -0.001 0.000 0.253 750 N C 0.093 175.619 175.510 0.028 0.000 1.426 750 N CA -0.526 52.557 53.050 0.055 0.000 0.851 750 N CB 0.812 39.335 38.487 0.059 0.000 1.470 750 N HN -0.054 nan 8.380 nan 0.000 0.517 751 A N -0.260 122.595 122.820 0.059 0.000 1.850 751 A HA 0.059 4.379 4.320 -0.001 0.000 0.212 751 A C 0.814 178.470 177.584 0.119 0.000 1.208 751 A CA 1.597 53.662 52.037 0.047 0.000 0.609 751 A CB -0.969 18.041 19.000 0.016 0.000 0.860 751 A HN 0.984 nan 8.150 nan 0.000 0.448 752 H N -4.681 114.375 119.070 -0.022 0.000 3.237 752 H HA 0.653 5.208 4.556 -0.001 0.000 0.224 752 H C 0.762 176.071 175.328 -0.032 0.000 1.370 752 H CA 0.090 56.121 56.048 -0.028 0.000 1.112 752 H CB -0.103 29.648 29.762 -0.017 0.000 2.482 752 H HN 0.262 nan 8.280 nan 0.000 0.561 753 A N 1.277 124.082 122.820 -0.025 0.000 1.948 753 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 753 A C 2.567 180.058 177.584 -0.154 0.000 1.177 753 A CA 1.950 53.926 52.037 -0.102 0.000 0.636 753 A CB -0.878 18.098 19.000 -0.040 0.000 0.815 753 A HN 0.754 nan 8.150 nan 0.000 0.449 754 A N 0.030 122.780 122.820 -0.117 0.000 1.978 754 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 754 A C 1.947 179.439 177.584 -0.154 0.000 1.170 754 A CA 1.877 53.834 52.037 -0.133 0.000 0.636 754 A CB -0.613 18.335 19.000 -0.086 0.000 0.810 754 A HN 0.560 nan 8.150 nan 0.000 0.448 755 N N 0.182 118.782 118.700 -0.166 0.000 2.084 755 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 755 N C 1.612 177.007 175.510 -0.191 0.000 1.030 755 N CA 1.505 54.459 53.050 -0.161 0.000 0.849 755 N CB -0.323 38.062 38.487 -0.168 0.000 1.012 755 N HN 0.398 nan 8.380 nan 0.000 0.423 756 I N 0.640 121.050 120.570 -0.267 0.000 2.163 756 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 756 I C 2.288 178.306 176.117 -0.166 0.000 1.081 756 I CA 0.721 61.904 61.300 -0.196 0.000 1.353 756 I CB -1.261 36.620 38.000 -0.198 0.000 1.054 756 I HN -0.110 nan 8.210 nan 0.000 0.407 757 V N 1.095 120.871 119.914 -0.231 0.000 2.252 757 V HA -0.329 3.791 4.120 -0.001 0.000 0.249 757 V C 2.624 178.457 176.094 -0.435 0.000 1.056 757 V CA 2.586 64.648 62.300 -0.397 0.000 1.022 757 V CB -1.222 30.301 31.823 -0.500 0.000 0.641 757 V HN 0.454 nan 8.190 nan 0.000 0.445 758 T N 0.159 114.544 114.554 -0.282 0.000 2.746 758 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 758 T C 2.020 176.703 174.700 -0.028 0.000 1.039 758 T CA 1.646 63.656 62.100 -0.149 0.000 1.142 758 T CB -0.453 68.359 68.868 -0.094 0.000 0.866 758 T HN 0.593 nan 8.240 nan 0.000 0.444 759 A N 0.940 123.739 122.820 -0.036 0.000 1.898 759 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 759 A C 2.281 179.892 177.584 0.044 0.000 1.181 759 A CA 1.093 53.133 52.037 0.005 0.000 0.620 759 A CB -0.686 18.305 19.000 -0.014 0.000 0.819 759 A HN 0.524 nan 8.150 nan 0.000 0.442 760 I N -1.946 118.659 120.570 0.058 0.000 2.353 760 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 760 I C 2.301 178.545 176.117 0.212 0.000 1.119 760 I CA 0.999 62.367 61.300 0.114 0.000 1.417 760 I CB -0.359 37.712 38.000 0.119 0.000 1.078 760 I HN 0.313 nan 8.210 nan 0.000 0.421 761 Y N 0.887 121.174 120.300 -0.022 0.000 2.181 761 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 761 Y C 2.440 178.335 175.900 -0.008 0.000 1.146 761 Y CA 1.133 59.224 58.100 -0.015 0.000 1.164 761 Y CB -0.678 37.774 38.460 -0.012 0.000 0.982 761 Y HN 0.092 nan 8.280 nan 0.000 0.515 762 I N -0.821 119.848 120.570 0.165 0.000 2.252 762 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 762 I C 2.507 178.658 176.117 0.057 0.000 1.102 762 I CA 1.137 62.490 61.300 0.090 0.000 1.385 762 I CB -0.561 37.481 38.000 0.070 0.000 1.064 762 I HN 0.117 nan 8.210 nan 0.000 0.414 763 A N -0.460 122.393 122.820 0.055 0.000 1.969 763 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 763 A C 2.022 179.616 177.584 0.017 0.000 1.169 763 A CA 1.386 53.443 52.037 0.033 0.000 0.635 763 A CB -0.837 18.181 19.000 0.031 0.000 0.810 763 A HN 0.571 nan 8.150 nan 0.000 0.445 764 C N -0.742 118.565 119.300 0.012 0.000 2.688 764 C HA 0.506 4.966 4.460 -0.001 0.000 0.297 764 C C 1.768 176.726 174.990 -0.053 0.000 1.308 764 C CA -0.207 58.797 59.018 -0.024 0.000 1.726 764 C CB -1.201 26.517 27.740 -0.037 0.000 1.982 764 C HN 1.020 nan 8.230 nan 0.000 0.604 765 G N 1.332 110.113 108.800 -0.033 0.000 2.179 765 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.257 765 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.257 765 G C 0.121 174.971 174.900 -0.084 0.000 1.010 765 G CA 0.207 45.282 45.100 -0.041 0.000 0.736 765 G HN 0.535 nan 8.290 nan 0.000 0.513 766 Q N 0.029 119.745 119.800 -0.141 0.000 2.414 766 Q HA 0.345 4.685 4.340 -0.001 0.000 0.206 766 Q C -0.007 175.929 176.000 -0.107 0.000 1.058 766 Q CA -0.457 55.183 55.803 -0.272 0.000 1.025 766 Q CB 0.468 28.743 28.738 -0.772 0.000 1.196 766 Q HN 0.326 nan 8.270 nan 0.000 0.586 767 D N -0.019 120.330 120.400 -0.085 0.000 2.411 767 D HA 0.259 4.898 4.640 -0.001 0.000 0.225 767 D C 0.303 176.708 176.300 0.176 0.000 1.156 767 D CA -0.146 53.879 54.000 0.040 0.000 0.874 767 D CB 0.836 41.654 40.800 0.031 0.000 1.034 767 D HN 0.510 nan 8.370 nan 0.000 0.502 768 A N 3.660 126.581 122.820 0.169 0.000 2.070 768 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 768 A C 2.020 179.678 177.584 0.122 0.000 1.159 768 A CA 1.557 53.710 52.037 0.193 0.000 0.656 768 A CB -0.179 18.893 19.000 0.120 0.000 0.800 768 A HN 0.601 nan 8.150 nan 0.000 0.453 769 A N -0.803 122.074 122.820 0.096 0.000 2.066 769 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 769 A C 1.890 179.517 177.584 0.072 0.000 1.157 769 A CA 1.180 53.256 52.037 0.064 0.000 0.670 769 A CB -0.369 18.661 19.000 0.051 0.000 0.804 769 A HN 0.649 nan 8.150 nan 0.000 0.453 770 Q N -0.532 119.340 119.800 0.121 0.000 2.482 770 Q HA -0.089 4.250 4.340 -0.001 0.000 0.209 770 Q C 1.441 177.497 176.000 0.094 0.000 0.961 770 Q CA 0.548 56.430 55.803 0.132 0.000 0.945 770 Q CB -0.241 28.608 28.738 0.185 0.000 1.012 770 Q HN 0.757 nan 8.270 nan 0.000 0.515 771 N N 0.172 118.885 118.700 0.022 0.000 2.348 771 N HA -0.147 4.592 4.740 -0.001 0.000 0.185 771 N C 1.339 176.814 175.510 -0.057 0.000 1.019 771 N CA 0.757 53.739 53.050 -0.112 0.000 0.880 771 N CB 0.048 38.453 38.487 -0.137 0.000 0.965 771 N HN 0.004 nan 8.380 nan 0.000 0.437 772 V N -0.377 119.529 119.914 -0.013 0.000 2.252 772 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 772 V C 2.226 178.318 176.094 -0.004 0.000 1.056 772 V CA 2.209 64.502 62.300 -0.011 0.000 1.022 772 V CB -1.098 30.727 31.823 0.004 0.000 0.641 772 V HN 0.592 nan 8.190 nan 0.000 0.445 773 G N -2.020 106.795 108.800 0.025 0.000 2.595 773 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.213 773 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.213 773 G C 1.708 176.643 174.900 0.057 0.000 1.141 773 G CA 0.716 45.844 45.100 0.048 0.000 0.806 773 G HN 0.466 nan 8.290 nan 0.000 0.530 774 S N 1.046 116.771 115.700 0.043 0.000 2.419 774 S HA -0.068 4.402 4.470 -0.001 0.000 0.233 774 S C 2.516 177.105 174.600 -0.017 0.000 1.016 774 S CA 1.124 59.346 58.200 0.038 0.000 0.974 774 S CB -0.073 63.159 63.200 0.054 0.000 0.786 774 S HN 0.309 nan 8.310 nan 0.000 0.492 775 S N 1.717 117.386 115.700 -0.052 0.000 2.481 775 S HA 0.086 4.555 4.470 -0.001 0.000 0.231 775 S C 0.518 175.121 174.600 0.004 0.000 0.996 775 S CA -0.040 58.125 58.200 -0.059 0.000 0.942 775 S CB -0.267 62.883 63.200 -0.084 0.000 0.768 775 S HN 0.465 nan 8.310 nan 0.000 0.520 776 N N 1.585 120.320 118.700 0.059 0.000 2.294 776 N HA 0.035 4.774 4.740 -0.001 0.000 0.263 776 N C -0.501 175.165 175.510 0.261 0.000 1.281 776 N CA 0.463 53.603 53.050 0.150 0.000 0.846 776 N CB 0.195 38.883 38.487 0.336 0.000 1.061 776 N HN 0.281 nan 8.380 nan 0.000 0.478 777 C N 3.710 123.175 119.300 0.275 0.000 3.199 777 C HA 0.530 4.989 4.460 -0.001 0.000 0.392 777 C C -0.920 174.280 174.990 0.350 0.000 1.050 777 C CA -0.998 58.202 59.018 0.303 0.000 1.222 777 C CB 0.379 28.200 27.740 0.136 0.000 1.595 777 C HN 0.760 nan 8.230 nan 0.000 0.560 778 I N 5.106 125.921 120.570 0.407 0.000 2.389 778 I HA 0.545 4.714 4.170 -0.001 0.000 0.288 778 I C -0.126 176.110 176.117 0.198 0.000 0.999 778 I CA 0.340 61.855 61.300 0.358 0.000 1.129 778 I CB 1.761 40.013 38.000 0.420 0.000 1.288 778 I HN 0.771 nan 8.210 nan 0.000 0.444 779 T N 8.231 122.881 114.554 0.160 0.000 2.767 779 T HA 0.570 4.920 4.350 -0.001 0.000 0.284 779 T C -0.361 174.395 174.700 0.093 0.000 0.973 779 T CA -0.345 61.816 62.100 0.101 0.000 0.996 779 T CB 0.871 69.788 68.868 0.083 0.000 0.927 779 T HN 0.364 nan 8.240 nan 0.000 0.456 780 L N 3.642 124.912 121.223 0.078 0.000 2.370 780 L HA 0.708 5.048 4.340 -0.001 0.000 0.266 780 L C -0.445 176.482 176.870 0.095 0.000 1.002 780 L CA -0.892 54.004 54.840 0.094 0.000 0.818 780 L CB 2.045 44.178 42.059 0.122 0.000 1.325 780 L HN 0.432 nan 8.230 nan 0.000 0.418 781 M N 1.918 121.585 119.600 0.111 0.000 2.446 781 M HA 0.530 5.009 4.480 -0.001 0.000 0.294 781 M C -1.322 175.067 176.300 0.149 0.000 1.158 781 M CA -0.513 54.861 55.300 0.124 0.000 0.899 781 M CB 3.132 35.771 32.600 0.065 0.000 1.687 781 M HN 0.544 nan 8.290 nan 0.000 0.455 782 E N 0.542 120.862 120.200 0.200 0.000 2.449 782 E HA 0.746 5.095 4.350 -0.001 0.000 0.278 782 E C -1.313 175.358 176.600 0.120 0.000 0.992 782 E CA -1.006 55.471 56.400 0.129 0.000 0.807 782 E CB 2.381 32.131 29.700 0.084 0.000 1.350 782 E HN 0.728 nan 8.360 nan 0.000 0.462 783 A N 0.853 123.712 122.820 0.065 0.000 2.302 783 A HA 0.667 4.987 4.320 -0.001 0.000 0.285 783 A C -0.287 177.325 177.584 0.046 0.000 1.105 783 A CA -0.084 51.985 52.037 0.053 0.000 0.816 783 A CB 1.278 20.296 19.000 0.029 0.000 1.067 783 A HN 0.312 nan 8.150 nan 0.000 0.489 784 S N -0.478 115.253 115.700 0.051 0.000 2.638 784 S HA 0.803 5.273 4.470 -0.001 0.000 0.274 784 S C -0.224 174.395 174.600 0.032 0.000 1.157 784 S CA 0.676 58.900 58.200 0.041 0.000 0.826 784 S CB 1.226 64.475 63.200 0.082 0.000 1.139 784 S HN 2.806 nan 8.310 nan 0.000 0.474 785 G N 2.510 111.323 108.800 0.023 0.000 2.707 785 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.686 785 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.686 785 G C -2.376 172.530 174.900 0.011 0.000 1.315 785 G CA -0.253 44.858 45.100 0.019 0.000 0.832 785 G HN 0.605 nan 8.290 nan 0.000 0.573 786 P HA -0.042 nan 4.420 nan 0.000 0.216 786 P C 1.734 179.037 177.300 0.005 0.000 1.153 786 P CA 2.711 65.815 63.100 0.006 0.000 0.858 786 P CB -0.008 31.696 31.700 0.006 0.000 0.789 787 T N -5.753 108.805 114.554 0.008 0.000 3.215 787 T HA 0.277 4.627 4.350 -0.001 0.000 0.271 787 T C 0.222 174.927 174.700 0.009 0.000 1.012 787 T CA -0.503 61.602 62.100 0.007 0.000 0.899 787 T CB -1.482 67.391 68.868 0.007 0.000 1.089 787 T HN 0.031 nan 8.240 nan 0.000 0.552 788 N N 1.894 120.601 118.700 0.011 0.000 2.721 788 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 788 N C 0.652 176.173 175.510 0.019 0.000 1.072 788 N CA 0.926 53.984 53.050 0.015 0.000 0.710 788 N CB -0.492 38.001 38.487 0.011 0.000 0.993 788 N HN 0.634 nan 8.380 nan 0.000 0.547 789 E N -0.668 119.544 120.200 0.020 0.000 2.460 789 E HA 0.031 4.380 4.350 -0.001 0.000 0.200 789 E C -0.213 176.403 176.600 0.026 0.000 1.011 789 E CA 0.236 56.649 56.400 0.021 0.000 0.912 789 E CB 0.388 30.098 29.700 0.017 0.000 0.953 789 E HN 0.380 nan 8.360 nan 0.000 0.494 790 D N 1.279 121.699 120.400 0.033 0.000 2.313 790 D HA 0.222 4.861 4.640 -0.001 0.000 0.247 790 D C -0.370 175.964 176.300 0.056 0.000 1.094 790 D CA -0.394 53.631 54.000 0.041 0.000 0.925 790 D CB 1.605 42.433 40.800 0.046 0.000 1.188 790 D HN -0.066 nan 8.370 nan 0.000 0.430 791 L N 2.628 123.884 121.223 0.056 0.000 2.280 791 L HA 0.276 4.616 4.340 -0.001 0.000 0.287 791 L C -1.304 175.619 176.870 0.089 0.000 1.023 791 L CA -0.759 54.121 54.840 0.067 0.000 0.819 791 L CB 0.731 42.811 42.059 0.035 0.000 1.212 791 L HN 0.257 nan 8.230 nan 0.000 0.420 792 Y N 6.122 126.429 120.300 0.012 0.000 2.308 792 Y HA 0.644 5.193 4.550 -0.001 0.000 0.329 792 Y C -0.819 175.091 175.900 0.016 0.000 1.111 792 Y CA -0.468 57.639 58.100 0.013 0.000 1.179 792 Y CB 1.103 39.569 38.460 0.010 0.000 1.201 792 Y HN 0.672 nan 8.280 nan 0.000 0.483 793 I N 5.639 125.771 120.570 -0.730 0.000 2.722 793 I HA 0.583 4.752 4.170 -0.001 0.000 0.295 793 I C -1.564 174.166 176.117 -0.645 0.000 1.161 793 I CA -0.388 60.627 61.300 -0.476 0.000 1.032 793 I CB 1.822 39.702 38.000 -0.200 0.000 1.244 793 I HN 0.785 nan 8.210 nan 0.000 0.421 794 S N 5.736 121.252 115.700 -0.307 0.000 2.540 794 S HA 0.698 5.167 4.470 -0.001 0.000 0.275 794 S C -1.329 173.252 174.600 -0.032 0.000 1.123 794 S CA -0.651 57.452 58.200 -0.162 0.000 0.907 794 S CB 1.474 64.666 63.200 -0.013 0.000 1.081 794 S HN 0.695 nan 8.310 nan 0.000 0.476 795 C N 2.263 121.555 119.300 -0.013 0.000 2.441 795 C HA 0.854 5.313 4.460 -0.001 0.000 0.318 795 C C -0.119 174.893 174.990 0.037 0.000 1.222 795 C CA -0.317 58.718 59.018 0.028 0.000 1.474 795 C CB 1.288 29.040 27.740 0.020 0.000 2.125 795 C HN 0.974 nan 8.230 nan 0.000 0.479 796 T N 4.675 119.269 114.554 0.066 0.000 2.809 796 T HA 0.544 4.893 4.350 -0.001 0.000 0.284 796 T C -0.495 174.252 174.700 0.080 0.000 0.992 796 T CA -0.244 61.882 62.100 0.043 0.000 0.957 796 T CB 0.818 69.692 68.868 0.011 0.000 0.942 796 T HN 0.562 nan 8.240 nan 0.000 0.439 797 M N 5.263 124.893 119.600 0.050 0.000 2.022 797 M HA 0.273 4.753 4.480 -0.001 0.000 0.298 797 M C -1.917 174.403 176.300 0.033 0.000 0.909 797 M CA -2.075 53.274 55.300 0.083 0.000 0.914 797 M CB 2.597 35.237 32.600 0.067 0.000 1.486 797 M HN 0.273 nan 8.290 nan 0.000 0.415 798 P HA 0.004 nan 4.420 nan 0.000 0.241 798 P C 0.102 177.408 177.300 0.011 0.000 1.191 798 P CA 0.666 63.734 63.100 -0.054 0.000 0.771 798 P CB 0.267 31.840 31.700 -0.210 0.000 0.929 799 S N -0.849 114.894 115.700 0.071 0.000 2.569 799 S HA 0.355 4.824 4.470 -0.001 0.000 0.215 799 S C -0.078 174.576 174.600 0.089 0.000 1.096 799 S CA -0.671 57.577 58.200 0.079 0.000 1.183 799 S CB -1.109 62.155 63.200 0.106 0.000 1.324 799 S HN -0.078 nan 8.310 nan 0.000 0.421 800 I N 2.304 122.924 120.570 0.082 0.000 2.363 800 I HA 0.192 4.361 4.170 -0.001 0.000 0.292 800 I C 0.060 176.246 176.117 0.116 0.000 1.075 800 I CA 0.001 61.369 61.300 0.114 0.000 1.333 800 I CB 0.500 38.559 38.000 0.098 0.000 1.415 800 I HN 0.402 nan 8.210 nan 0.000 0.502 801 E N 7.534 127.829 120.200 0.159 0.000 2.046 801 E HA 0.608 4.957 4.350 -0.001 0.000 0.279 801 E C -0.661 175.967 176.600 0.046 0.000 0.989 801 E CA -0.157 56.305 56.400 0.104 0.000 0.798 801 E CB 1.730 31.498 29.700 0.113 0.000 1.086 801 E HN 0.480 nan 8.360 nan 0.000 0.399 802 I N 1.472 122.023 120.570 -0.032 0.000 3.093 802 I HA 0.721 4.891 4.170 -0.001 0.000 0.308 802 I C -0.942 175.102 176.117 -0.120 0.000 1.303 802 I CA -0.547 60.662 61.300 -0.152 0.000 0.975 802 I CB 2.208 40.139 38.000 -0.116 0.000 1.286 802 I HN 0.578 nan 8.210 nan 0.000 0.459 803 G N 0.504 109.210 108.800 -0.157 0.000 2.646 803 G HA2 0.430 4.389 3.960 -0.001 0.000 0.291 803 G HA3 0.430 4.389 3.960 -0.001 0.000 0.291 803 G C -0.424 174.403 174.900 -0.123 0.000 1.445 803 G CA 0.272 45.302 45.100 -0.118 0.000 0.814 803 G HN 0.630 nan 8.290 nan 0.000 0.495 804 T N -2.826 111.665 114.554 -0.105 0.000 3.040 804 T HA 0.447 4.796 4.350 -0.001 0.000 0.266 804 T C 0.584 175.228 174.700 -0.092 0.000 1.005 804 T CA 0.724 62.768 62.100 -0.093 0.000 0.906 804 T CB -0.142 68.680 68.868 -0.077 0.000 1.082 804 T HN 1.639 nan 8.240 nan 0.000 0.531 805 V N -2.199 117.652 119.914 -0.106 0.000 2.962 805 V HA 0.949 5.069 4.120 -0.001 0.000 0.313 805 V C 0.199 176.237 176.094 -0.094 0.000 1.099 805 V CA -0.262 61.975 62.300 -0.105 0.000 0.971 805 V CB 0.870 32.607 31.823 -0.143 0.000 1.028 805 V HN 0.960 nan 8.190 nan 0.000 0.430 806 G N 0.902 109.657 108.800 -0.074 0.000 2.730 806 G HA2 0.446 4.405 3.960 -0.001 0.000 0.686 806 G HA3 0.446 4.405 3.960 -0.001 0.000 0.686 806 G C 0.749 175.620 174.900 -0.048 0.000 1.343 806 G CA 0.136 45.202 45.100 -0.057 0.000 0.826 806 G HN 3.028 nan 8.290 nan 0.000 0.582 807 G N -0.020 108.761 108.800 -0.032 0.000 2.614 807 G HA2 0.128 4.088 3.960 -0.001 0.000 0.303 807 G HA3 0.128 4.088 3.960 -0.001 0.000 0.303 807 G C 2.033 176.920 174.900 -0.021 0.000 1.270 807 G CA 2.094 47.180 45.100 -0.024 0.000 0.988 807 G HN 2.532 nan 8.290 nan 0.000 0.551 808 G N -0.596 108.191 108.800 -0.022 0.000 2.498 808 G HA2 0.114 4.073 3.960 -0.001 0.000 0.219 808 G HA3 0.114 4.073 3.960 -0.001 0.000 0.219 808 G C 1.841 176.725 174.900 -0.027 0.000 1.119 808 G CA 2.328 47.420 45.100 -0.014 0.000 0.766 808 G HN 1.965 nan 8.290 nan 0.000 0.552 809 T N -1.986 112.541 114.554 -0.046 0.000 3.160 809 T HA 0.046 4.395 4.350 -0.001 0.000 0.257 809 T C 1.738 176.411 174.700 -0.047 0.000 1.147 809 T CA 0.595 62.664 62.100 -0.052 0.000 1.064 809 T CB -0.195 68.632 68.868 -0.068 0.000 0.949 809 T HN 0.153 nan 8.240 nan 0.000 0.526 810 N N 0.813 119.489 118.700 -0.039 0.000 2.422 810 N HA 0.202 4.941 4.740 -0.001 0.000 0.181 810 N C 0.311 175.792 175.510 -0.048 0.000 1.080 810 N CA 0.186 53.212 53.050 -0.040 0.000 0.893 810 N CB 0.106 38.574 38.487 -0.031 0.000 0.973 810 N HN 0.503 nan 8.380 nan 0.000 0.456 811 L N 0.898 122.096 121.223 -0.041 0.000 2.375 811 L HA 0.254 4.594 4.340 -0.001 0.000 0.271 811 L C 1.841 178.667 176.870 -0.073 0.000 1.107 811 L CA -0.495 54.310 54.840 -0.058 0.000 0.806 811 L CB 1.247 43.300 42.059 -0.010 0.000 1.146 811 L HN -0.137 nan 8.230 nan 0.000 0.447 812 L N 1.766 122.918 121.223 -0.118 0.000 1.994 812 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 812 L C -0.422 176.401 176.870 -0.078 0.000 1.071 812 L CA 1.444 56.219 54.840 -0.109 0.000 0.745 812 L CB -1.537 40.431 42.059 -0.150 0.000 0.892 812 L HN 0.580 nan 8.230 nan 0.000 0.431 813 P HA -0.178 nan 4.420 nan 0.000 0.215 813 P C 1.370 178.656 177.300 -0.024 0.000 1.153 813 P CA 1.086 64.162 63.100 -0.040 0.000 0.853 813 P CB -0.090 31.599 31.700 -0.019 0.000 0.788 814 Q N -0.145 119.644 119.800 -0.019 0.000 2.224 814 Q HA -0.164 4.175 4.340 -0.001 0.000 0.203 814 Q C 1.991 177.975 176.000 -0.026 0.000 0.970 814 Q CA 1.413 57.206 55.803 -0.017 0.000 0.865 814 Q CB -1.260 27.470 28.738 -0.014 0.000 0.922 814 Q HN 0.460 nan 8.270 nan 0.000 0.445 815 Q N 0.518 120.297 119.800 -0.035 0.000 2.167 815 Q HA 0.004 4.344 4.340 -0.001 0.000 0.202 815 Q C 2.112 178.096 176.000 -0.027 0.000 0.970 815 Q CA 1.279 57.060 55.803 -0.035 0.000 0.855 815 Q CB -0.165 28.547 28.738 -0.043 0.000 0.911 815 Q HN 0.505 nan 8.270 nan 0.000 0.438 816 A N 0.207 123.010 122.820 -0.027 0.000 1.902 816 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 816 A C 2.279 179.858 177.584 -0.008 0.000 1.181 816 A CA 1.332 53.357 52.037 -0.019 0.000 0.623 816 A CB -0.887 18.099 19.000 -0.022 0.000 0.818 816 A HN 0.484 nan 8.150 nan 0.000 0.443 817 C N -0.885 118.411 119.300 -0.007 0.000 2.440 817 C HA 0.015 4.474 4.460 -0.001 0.000 0.278 817 C C 2.620 177.611 174.990 0.002 0.000 1.295 817 C CA 0.852 59.871 59.018 0.002 0.000 1.738 817 C CB -1.465 26.277 27.740 0.003 0.000 1.987 817 C HN 0.623 nan 8.230 nan 0.000 0.492 818 L N 0.252 121.469 121.223 -0.010 0.000 2.083 818 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 818 L C 2.752 179.624 176.870 0.004 0.000 1.083 818 L CA 1.490 56.322 54.840 -0.012 0.000 0.752 818 L CB -0.686 41.356 42.059 -0.028 0.000 0.899 818 L HN 0.462 nan 8.230 nan 0.000 0.433 819 Q N -0.745 119.057 119.800 0.002 0.000 2.119 819 Q HA -0.237 4.102 4.340 -0.001 0.000 0.201 819 Q C 2.285 178.301 176.000 0.026 0.000 0.972 819 Q CA 1.439 57.248 55.803 0.010 0.000 0.847 819 Q CB -0.128 28.610 28.738 -0.001 0.000 0.903 819 Q HN 0.475 nan 8.270 nan 0.000 0.433 820 M N 0.253 119.869 119.600 0.027 0.000 2.144 820 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 820 M C 1.337 177.687 176.300 0.082 0.000 1.067 820 M CA 1.462 56.787 55.300 0.042 0.000 1.095 820 M CB 0.163 32.785 32.600 0.036 0.000 1.365 820 M HN 0.200 nan 8.290 nan 0.000 0.406 821 L N -1.048 120.231 121.223 0.093 0.000 2.592 821 L HA 0.215 4.554 4.340 -0.001 0.000 0.227 821 L C 1.250 178.236 176.870 0.194 0.000 1.127 821 L CA 0.334 55.277 54.840 0.172 0.000 0.884 821 L CB -0.260 41.842 42.059 0.070 0.000 1.065 821 L HN 0.618 nan 8.230 nan 0.000 0.457 822 G N 0.932 109.797 108.800 0.109 0.000 2.160 822 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.251 822 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.251 822 G C 0.605 175.546 174.900 0.068 0.000 1.008 822 G CA 0.451 45.604 45.100 0.088 0.000 0.724 822 G HN 0.378 nan 8.290 nan 0.000 0.514 823 V N -3.207 116.731 119.914 0.041 0.000 3.159 823 V HA 0.491 4.610 4.120 -0.001 0.000 0.333 823 V C 0.674 176.760 176.094 -0.012 0.000 1.424 823 V CA 0.343 62.650 62.300 0.011 0.000 1.125 823 V CB 0.894 32.712 31.823 -0.009 0.000 1.075 823 V HN 0.397 nan 8.190 nan 0.000 0.482 824 Q N 2.091 121.885 119.800 -0.010 0.000 2.289 824 Q HA 0.453 4.792 4.340 -0.001 0.000 0.273 824 Q C 0.787 176.768 176.000 -0.031 0.000 1.029 824 Q CA 1.869 57.657 55.803 -0.024 0.000 0.896 824 Q CB 0.815 29.541 28.738 -0.020 0.000 1.182 824 Q HN 1.150 nan 8.270 nan 0.000 0.385 825 G N 2.904 111.677 108.800 -0.046 0.000 2.645 825 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.239 825 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.239 825 G C -0.591 174.272 174.900 -0.063 0.000 1.331 825 G CA -0.261 44.807 45.100 -0.054 0.000 0.890 825 G HN 1.050 nan 8.290 nan 0.000 0.572 826 A N -1.206 121.574 122.820 -0.068 0.000 2.425 826 A HA 0.489 4.808 4.320 -0.001 0.000 0.249 826 A C 0.944 178.507 177.584 -0.035 0.000 1.084 826 A CA 0.828 52.818 52.037 -0.077 0.000 0.781 826 A CB 0.586 19.539 19.000 -0.079 0.000 1.019 826 A HN 2.309 nan 8.150 nan 0.000 0.490 827 C N 4.173 123.457 119.300 -0.026 0.000 2.158 827 C HA 0.322 4.782 4.460 -0.001 0.000 0.350 827 C C 1.502 176.507 174.990 0.024 0.000 1.064 827 C CA -0.701 58.318 59.018 0.003 0.000 1.507 827 C CB -2.003 25.742 27.740 0.008 0.000 1.934 827 C HN 0.990 nan 8.230 nan 0.000 0.479 828 K N 1.671 122.087 120.400 0.027 0.000 2.074 828 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 828 K C 1.297 177.929 176.600 0.054 0.000 1.048 828 K CA 2.008 58.323 56.287 0.046 0.000 0.926 828 K CB 0.078 32.599 32.500 0.035 0.000 0.713 828 K HN 0.694 nan 8.250 nan 0.000 0.444 829 D N 0.078 120.502 120.400 0.041 0.000 2.224 829 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 829 D C 0.291 176.619 176.300 0.046 0.000 0.965 829 D CA 0.965 54.989 54.000 0.039 0.000 0.852 829 D CB 0.007 40.825 40.800 0.029 0.000 0.947 829 D HN 0.058 nan 8.370 nan 0.000 0.494 830 N N -0.107 118.624 118.700 0.051 0.000 2.751 830 N HA 0.168 4.907 4.740 -0.001 0.000 0.238 830 N C -2.957 172.592 175.510 0.064 0.000 1.351 830 N CA -1.440 51.644 53.050 0.057 0.000 0.751 830 N CB 1.178 39.691 38.487 0.042 0.000 1.342 830 N HN -0.287 nan 8.380 nan 0.000 0.540 831 P HA 0.165 nan 4.420 nan 0.000 0.260 831 P C 0.822 178.166 177.300 0.073 0.000 1.172 831 P CA 1.101 64.265 63.100 0.106 0.000 0.760 831 P CB 0.501 32.375 31.700 0.290 0.000 0.773 832 G N 3.022 111.830 108.800 0.014 0.000 2.278 832 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.210 832 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.210 832 G C 1.181 176.084 174.900 0.005 0.000 1.000 832 G CA 0.115 45.222 45.100 0.011 0.000 0.635 832 G HN 0.471 nan 8.290 nan 0.000 0.495 833 E N 1.038 121.245 120.200 0.012 0.000 2.150 833 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 833 E C 2.298 178.900 176.600 0.002 0.000 0.985 833 E CA 1.496 57.904 56.400 0.012 0.000 0.814 833 E CB -0.201 29.512 29.700 0.023 0.000 0.752 833 E HN 0.483 nan 8.360 nan 0.000 0.466 834 N N -0.113 118.582 118.700 -0.009 0.000 2.142 834 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 834 N C 1.476 176.966 175.510 -0.034 0.000 1.023 834 N CA 1.426 54.466 53.050 -0.017 0.000 0.852 834 N CB -0.452 38.019 38.487 -0.026 0.000 0.998 834 N HN 0.221 nan 8.380 nan 0.000 0.424 835 A N 1.196 123.991 122.820 -0.042 0.000 1.898 835 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 835 A C 2.216 179.778 177.584 -0.037 0.000 1.181 835 A CA 1.048 53.055 52.037 -0.050 0.000 0.620 835 A CB -0.352 18.617 19.000 -0.052 0.000 0.819 835 A HN 0.211 nan 8.150 nan 0.000 0.442 836 R N -1.036 119.451 120.500 -0.022 0.000 2.081 836 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 836 R C 2.484 178.767 176.300 -0.028 0.000 1.131 836 R CA 1.666 57.756 56.100 -0.015 0.000 0.960 836 R CB -0.269 30.031 30.300 -0.001 0.000 0.856 836 R HN 0.625 nan 8.270 nan 0.000 0.436 837 Q N 1.026 120.808 119.800 -0.029 0.000 2.084 837 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 837 Q C 1.890 177.818 176.000 -0.121 0.000 0.978 837 Q CA 1.342 57.115 55.803 -0.051 0.000 0.844 837 Q CB -0.272 28.460 28.738 -0.010 0.000 0.898 837 Q HN 0.243 nan 8.270 nan 0.000 0.426 838 L N 0.114 121.278 121.223 -0.099 0.000 2.083 838 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 838 L C 2.062 178.876 176.870 -0.092 0.000 1.083 838 L CA 2.176 56.946 54.840 -0.117 0.000 0.752 838 L CB -1.089 40.917 42.059 -0.089 0.000 0.899 838 L HN 0.260 nan 8.230 nan 0.000 0.433 839 A N -0.550 122.237 122.820 -0.056 0.000 1.933 839 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 839 A C 2.429 179.988 177.584 -0.041 0.000 1.175 839 A CA 1.641 53.665 52.037 -0.022 0.000 0.628 839 A CB -0.500 18.497 19.000 -0.006 0.000 0.814 839 A HN 0.490 nan 8.150 nan 0.000 0.444 840 R N -0.650 119.809 120.500 -0.070 0.000 2.081 840 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 840 R C 1.978 178.200 176.300 -0.129 0.000 1.131 840 R CA 1.554 57.607 56.100 -0.077 0.000 0.960 840 R CB -0.480 29.779 30.300 -0.067 0.000 0.856 840 R HN 0.577 nan 8.270 nan 0.000 0.436 841 I N 0.170 120.601 120.570 -0.232 0.000 2.226 841 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 841 I C 2.260 178.291 176.117 -0.144 0.000 1.100 841 I CA 1.136 62.253 61.300 -0.306 0.000 1.374 841 I CB -0.262 37.456 38.000 -0.469 0.000 1.057 841 I HN -0.031 nan 8.210 nan 0.000 0.413 842 V N -0.033 119.831 119.914 -0.084 0.000 2.287 842 V HA -0.367 3.753 4.120 -0.001 0.000 0.248 842 V C 2.585 178.660 176.094 -0.031 0.000 1.053 842 V CA 2.059 64.344 62.300 -0.025 0.000 1.027 842 V CB -0.591 31.261 31.823 0.048 0.000 0.646 842 V HN 0.651 nan 8.190 nan 0.000 0.447 843 C N 0.776 120.059 119.300 -0.028 0.000 2.429 843 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 843 C C 2.967 177.942 174.990 -0.025 0.000 1.262 843 C CA 0.934 59.941 59.018 -0.018 0.000 1.733 843 C CB -1.537 26.197 27.740 -0.010 0.000 2.010 843 C HN 0.657 nan 8.230 nan 0.000 0.483 844 G N -0.558 108.221 108.800 -0.035 0.000 2.418 844 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 844 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 844 G C 1.759 176.647 174.900 -0.020 0.000 1.158 844 G CA 1.620 46.706 45.100 -0.024 0.000 0.771 844 G HN 0.550 nan 8.290 nan 0.000 0.545 845 T N 0.675 115.210 114.554 -0.032 0.000 2.857 845 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 845 T C 2.500 177.177 174.700 -0.038 0.000 1.048 845 T CA 0.900 62.983 62.100 -0.028 0.000 1.139 845 T CB -0.116 68.731 68.868 -0.035 0.000 0.874 845 T HN 0.053 nan 8.240 nan 0.000 0.455 846 V N 1.702 121.589 119.914 -0.046 0.000 2.343 846 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 846 V C 2.454 178.537 176.094 -0.020 0.000 1.051 846 V CA 1.772 64.039 62.300 -0.055 0.000 1.036 846 V CB -0.545 31.251 31.823 -0.046 0.000 0.654 846 V HN 0.477 nan 8.190 nan 0.000 0.451 847 M N -0.247 119.345 119.600 -0.012 0.000 2.108 847 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 847 M C 2.123 178.426 176.300 0.004 0.000 1.066 847 M CA 2.213 57.509 55.300 -0.006 0.000 1.107 847 M CB -0.271 32.316 32.600 -0.022 0.000 1.356 847 M HN 0.358 nan 8.290 nan 0.000 0.406 848 A N -0.024 122.799 122.820 0.004 0.000 1.902 848 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 848 A C 2.263 179.872 177.584 0.042 0.000 1.181 848 A CA 1.783 53.830 52.037 0.017 0.000 0.623 848 A CB -1.649 17.360 19.000 0.014 0.000 0.818 848 A HN 0.624 nan 8.150 nan 0.000 0.443 849 G N -0.394 108.430 108.800 0.041 0.000 2.446 849 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 849 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 849 G C 1.394 176.447 174.900 0.255 0.000 1.168 849 G CA 1.012 46.186 45.100 0.123 0.000 0.771 849 G HN 0.480 nan 8.290 nan 0.000 0.551 850 E N 0.391 120.686 120.200 0.157 0.000 2.085 850 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 850 E C 2.658 179.302 176.600 0.075 0.000 0.994 850 E CA 0.464 56.947 56.400 0.138 0.000 0.801 850 E CB -0.434 29.315 29.700 0.081 0.000 0.743 850 E HN 0.418 nan 8.360 nan 0.000 0.453 851 L N 0.542 121.796 121.223 0.051 0.000 2.012 851 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 851 L C 2.735 179.622 176.870 0.030 0.000 1.073 851 L CA 1.428 56.285 54.840 0.027 0.000 0.748 851 L CB -0.391 41.678 42.059 0.016 0.000 0.891 851 L HN 0.133 nan 8.230 nan 0.000 0.431 852 S N -0.327 115.402 115.700 0.048 0.000 2.368 852 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 852 S C 1.870 176.482 174.600 0.020 0.000 1.029 852 S CA 1.213 59.438 58.200 0.042 0.000 0.988 852 S CB -0.200 63.032 63.200 0.054 0.000 0.838 852 S HN 0.286 nan 8.310 nan 0.000 0.462 853 L N 1.776 122.996 121.223 -0.006 0.000 2.046 853 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 853 L C 2.229 179.054 176.870 -0.074 0.000 1.077 853 L CA 1.920 56.691 54.840 -0.114 0.000 0.747 853 L CB -0.744 41.071 42.059 -0.406 0.000 0.896 853 L HN 0.298 nan 8.230 nan 0.000 0.432 854 M N -0.582 118.992 119.600 -0.042 0.000 2.159 854 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 854 M C 2.390 178.671 176.300 -0.032 0.000 1.063 854 M CA 1.692 56.973 55.300 -0.031 0.000 1.110 854 M CB -1.676 30.919 32.600 -0.009 0.000 1.374 854 M HN 0.458 nan 8.290 nan 0.000 0.411 855 A N 0.257 123.064 122.820 -0.021 0.000 1.898 855 A HA 0.049 4.369 4.320 -0.001 0.000 0.216 855 A C 2.450 179.999 177.584 -0.058 0.000 1.181 855 A CA 1.945 53.965 52.037 -0.028 0.000 0.620 855 A CB -0.842 18.157 19.000 -0.000 0.000 0.819 855 A HN 0.468 nan 8.150 nan 0.000 0.442 856 A N -0.269 122.538 122.820 -0.023 0.000 1.933 856 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 856 A C 2.165 179.711 177.584 -0.064 0.000 1.175 856 A CA 1.442 53.474 52.037 -0.009 0.000 0.628 856 A CB -0.559 18.483 19.000 0.070 0.000 0.814 856 A HN 0.471 nan 8.150 nan 0.000 0.444 857 L N -0.879 120.309 121.223 -0.058 0.000 2.027 857 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 857 L C 3.115 179.938 176.870 -0.078 0.000 1.074 857 L CA 1.076 55.880 54.840 -0.060 0.000 0.745 857 L CB -0.576 41.450 42.059 -0.055 0.000 0.898 857 L HN 0.429 nan 8.230 nan 0.000 0.433 858 A N -0.033 122.736 122.820 -0.084 0.000 1.933 858 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 858 A C 2.377 179.881 177.584 -0.133 0.000 1.175 858 A CA 1.786 53.772 52.037 -0.085 0.000 0.628 858 A CB -0.590 18.371 19.000 -0.066 0.000 0.814 858 A HN 0.414 nan 8.150 nan 0.000 0.444 859 A N -2.039 120.637 122.820 -0.240 0.000 2.169 859 A HA 0.413 4.733 4.320 -0.001 0.000 0.212 859 A C 1.758 179.103 177.584 -0.399 0.000 1.153 859 A CA 1.216 52.997 52.037 -0.427 0.000 0.756 859 A CB -0.782 17.703 19.000 -0.858 0.000 0.813 859 A HN 1.936 nan 8.150 nan 0.000 0.471 860 G N -1.184 107.485 108.800 -0.218 0.000 2.171 860 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.238 860 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.238 860 G C 0.225 175.181 174.900 0.093 0.000 1.039 860 G CA 0.618 45.687 45.100 -0.052 0.000 0.759 860 G HN 0.797 nan 8.290 nan 0.000 0.501 861 H N -1.470 117.609 119.070 0.016 0.000 2.586 861 H HA 0.293 4.849 4.556 -0.001 0.000 0.273 861 H C 2.418 177.777 175.328 0.051 0.000 0.997 861 H CA 0.066 56.132 56.048 0.030 0.000 1.177 861 H CB 0.551 30.331 29.762 0.029 0.000 1.471 861 H HN 0.315 nan 8.280 nan 0.000 0.538 862 L N 0.780 122.092 121.223 0.149 0.000 1.970 862 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 862 L C 2.055 179.023 176.870 0.164 0.000 1.071 862 L CA 1.519 56.440 54.840 0.135 0.000 0.751 862 L CB -0.548 41.531 42.059 0.034 0.000 0.889 862 L HN 0.046 nan 8.230 nan 0.000 0.432 863 V N -0.167 119.802 119.914 0.091 0.000 2.287 863 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 863 V C 2.573 178.733 176.094 0.110 0.000 1.053 863 V CA 2.271 64.619 62.300 0.080 0.000 1.027 863 V CB -0.814 31.032 31.823 0.039 0.000 0.646 863 V HN 0.480 nan 8.190 nan 0.000 0.447 864 K N 1.014 121.469 120.400 0.093 0.000 2.032 864 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 864 K C 2.421 179.061 176.600 0.066 0.000 1.048 864 K CA 1.911 58.234 56.287 0.060 0.000 0.927 864 K CB -0.472 32.048 32.500 0.033 0.000 0.712 864 K HN 0.655 nan 8.250 nan 0.000 0.441 865 S N 0.715 116.481 115.700 0.110 0.000 2.382 865 S HA -0.175 4.295 4.470 -0.001 0.000 0.228 865 S C 1.880 176.531 174.600 0.084 0.000 1.027 865 S CA 0.931 59.199 58.200 0.114 0.000 0.991 865 S CB -0.605 62.664 63.200 0.115 0.000 0.823 865 S HN 0.327 nan 8.310 nan 0.000 0.469 866 H N 0.354 119.470 119.070 0.076 0.000 2.462 866 H HA 0.147 4.703 4.556 -0.000 0.000 0.292 866 H C 1.869 177.220 175.328 0.039 0.000 1.049 866 H CA 1.411 57.498 56.048 0.066 0.000 1.334 866 H CB -0.094 29.693 29.762 0.042 0.000 1.404 866 H HN 0.387 nan 8.280 nan 0.000 0.544 867 M N 0.220 119.886 119.600 0.111 0.000 2.229 867 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 867 M C 2.349 178.639 176.300 -0.017 0.000 1.063 867 M CA 0.907 56.233 55.300 0.043 0.000 1.114 867 M CB -0.581 32.034 32.600 0.026 0.000 1.387 867 M HN 0.234 nan 8.290 nan 0.000 0.420 868 I N -1.116 119.417 120.570 -0.062 0.000 2.235 868 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 868 I C 2.076 178.015 176.117 -0.296 0.000 1.085 868 I CA 1.044 62.215 61.300 -0.215 0.000 1.378 868 I CB -0.304 37.500 38.000 -0.328 0.000 1.076 868 I HN 0.329 nan 8.210 nan 0.000 0.415 869 H N -1.044 117.989 119.070 -0.063 0.000 2.705 869 H HA 0.205 4.760 4.556 -0.001 0.000 0.269 869 H C 0.483 175.771 175.328 -0.066 0.000 0.998 869 H CA 0.222 56.225 56.048 -0.074 0.000 1.193 869 H CB 0.310 30.005 29.762 -0.113 0.000 1.485 869 H HN 0.354 nan 8.280 nan 0.000 0.521 870 N N 0.784 119.519 118.700 0.058 0.000 2.517 870 N HA 0.091 4.831 4.740 -0.001 0.000 0.285 870 N C -0.760 174.798 175.510 0.079 0.000 1.528 870 N CA -0.010 53.085 53.050 0.075 0.000 0.892 870 N CB 0.847 39.410 38.487 0.127 0.000 1.356 870 N HN 0.040 nan 8.380 nan 0.000 0.495 871 R N 0.701 121.227 120.500 0.044 0.000 2.523 871 R HA 0.131 4.471 4.340 -0.001 0.000 0.278 871 R C -0.468 175.839 176.300 0.011 0.000 1.150 871 R CA -0.417 55.701 56.100 0.030 0.000 0.987 871 R CB 1.150 31.469 30.300 0.031 0.000 1.232 871 R HN 0.217 nan 8.270 nan 0.000 0.424 872 S N 0.000 115.706 115.700 0.010 0.000 2.498 872 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 872 S CA 0.000 58.201 58.200 0.001 0.000 1.107 872 S CB 0.000 63.200 63.200 0.001 0.000 0.593 872 S HN 0.000 nan 8.310 nan 0.000 0.517