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 2fjm_1_B DATA FIRST_RESID 497 DATA SEQUENCE KLEFMEMEKE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY DATA SEQUENCE RDVSPFDHSR IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW DATA SEQUENCE EMVWEQKSRG VVMLNRVMEX XXXKCAQYWP QKEEKEMIFE DTNLKLTLIS DATA SEQUENCE EDIKSYYTVR QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF DATA SEQUENCE KVRESGSLSP EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI DATA SEQUENCE KKVLLEMRKF RMGLIQTADQ LRFSYLAVIE GAKFIMGDS 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 497 K HA 0.000 nan 4.320 nan 0.000 0.191 497 K C 0.000 176.646 176.600 0.077 0.000 0.988 497 K CA 0.000 56.315 56.287 0.046 0.000 0.838 497 K CB 0.000 32.524 32.500 0.040 0.000 1.064 498 L N 2.815 124.075 121.223 0.061 0.000 2.356 498 L HA 0.705 5.044 4.340 -0.001 0.000 0.282 498 L C 0.797 177.685 176.870 0.031 0.000 1.132 498 L CA 0.712 55.602 54.840 0.083 0.000 0.923 498 L CB -0.191 41.908 42.059 0.066 0.000 1.278 498 L HN 0.668 nan 8.230 nan 0.000 0.436 499 E N 0.836 121.021 120.200 -0.026 0.000 2.413 499 E HA 0.067 4.416 4.350 -0.001 0.000 0.203 499 E C 1.049 177.528 176.600 -0.200 0.000 0.957 499 E CA 0.433 56.739 56.400 -0.156 0.000 0.950 499 E CB 0.287 29.818 29.700 -0.282 0.000 0.957 499 E HN 0.807 nan 8.360 nan 0.000 0.497 500 F N 0.386 120.340 119.950 0.006 0.000 2.407 500 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 500 F C 2.730 178.525 175.800 -0.008 0.000 1.097 500 F CA 1.365 59.362 58.000 -0.005 0.000 1.422 500 F CB -0.500 38.487 39.000 -0.022 0.000 1.067 500 F HN 0.129 nan 8.300 nan 0.000 0.539 501 M N -0.358 119.331 119.600 0.148 0.000 2.213 501 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 501 M C 2.077 178.419 176.300 0.071 0.000 1.062 501 M CA 1.973 57.327 55.300 0.090 0.000 1.105 501 M CB -1.097 31.542 32.600 0.066 0.000 1.385 501 M HN 0.063 nan 8.290 nan 0.000 0.417 502 E N 0.333 120.565 120.200 0.054 0.000 2.106 502 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 502 E C 1.983 178.635 176.600 0.086 0.000 0.984 502 E CA 1.804 58.235 56.400 0.051 0.000 0.806 502 E CB -0.489 29.224 29.700 0.021 0.000 0.750 502 E HN 0.891 nan 8.360 nan 0.000 0.458 503 M N 0.303 119.964 119.600 0.101 0.000 2.288 503 M HA -0.045 4.435 4.480 -0.001 0.000 0.266 503 M C 2.035 178.423 176.300 0.146 0.000 1.072 503 M CA 1.059 56.456 55.300 0.161 0.000 1.132 503 M CB -0.170 32.527 32.600 0.161 0.000 1.386 503 M HN -0.023 nan 8.290 nan 0.000 0.432 504 E N 0.889 121.146 120.200 0.094 0.000 2.106 504 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 504 E C 1.963 178.648 176.600 0.141 0.000 0.984 504 E CA 1.067 57.507 56.400 0.067 0.000 0.806 504 E CB 0.016 29.732 29.700 0.026 0.000 0.750 504 E HN 0.448 nan 8.360 nan 0.000 0.458 505 K N 0.641 121.112 120.400 0.119 0.000 2.057 505 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 505 K C 2.135 178.813 176.600 0.130 0.000 1.049 505 K CA 1.677 58.030 56.287 0.109 0.000 0.931 505 K CB -0.022 32.523 32.500 0.075 0.000 0.714 505 K HN 0.201 nan 8.250 nan 0.000 0.440 506 E N -0.059 120.234 120.200 0.155 0.000 2.230 506 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 506 E C 1.803 178.525 176.600 0.202 0.000 0.987 506 E CA 0.504 56.990 56.400 0.143 0.000 0.841 506 E CB -0.369 29.409 29.700 0.130 0.000 0.783 506 E HN 0.246 nan 8.360 nan 0.000 0.481 507 F N 2.074 122.131 119.950 0.178 0.000 2.102 507 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 507 F C 2.013 177.934 175.800 0.202 0.000 1.105 507 F CA 1.796 59.955 58.000 0.264 0.000 1.239 507 F CB 0.110 39.192 39.000 0.136 0.000 0.991 507 F HN -0.064 nan 8.300 nan 0.000 0.474 508 E N -0.237 120.198 120.200 0.392 0.000 2.118 508 E HA -0.318 4.032 4.350 -0.001 0.000 0.195 508 E C 2.103 178.765 176.600 0.104 0.000 0.992 508 E CA 1.563 58.113 56.400 0.251 0.000 0.804 508 E CB -0.303 29.508 29.700 0.185 0.000 0.741 508 E HN 0.697 nan 8.360 nan 0.000 0.458 509 Q N 0.453 120.285 119.800 0.055 0.000 2.331 509 Q HA -0.057 4.283 4.340 -0.001 0.000 0.203 509 Q C 1.972 177.910 176.000 -0.103 0.000 0.944 509 Q CA 0.784 56.580 55.803 -0.012 0.000 0.892 509 Q CB -0.081 28.653 28.738 -0.007 0.000 0.983 509 Q HN 0.277 nan 8.270 nan 0.000 0.482 510 I N 1.333 121.778 120.570 -0.207 0.000 2.286 510 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 510 I C 1.634 177.529 176.117 -0.369 0.000 1.104 510 I CA 1.074 62.089 61.300 -0.475 0.000 1.397 510 I CB -0.274 37.129 38.000 -0.995 0.000 1.072 510 I HN 0.168 nan 8.210 nan 0.000 0.417 511 D N 1.171 121.497 120.400 -0.124 0.000 2.106 511 D HA -0.219 4.421 4.640 -0.001 0.000 0.191 511 D C 2.154 178.483 176.300 0.048 0.000 0.997 511 D CA 1.217 55.277 54.000 0.100 0.000 0.834 511 D CB -0.190 40.708 40.800 0.163 0.000 0.956 511 D HN 0.071 nan 8.370 nan 0.000 0.448 512 K N 0.671 121.083 120.400 0.020 0.000 2.057 512 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 512 K C 1.914 178.509 176.600 -0.007 0.000 1.049 512 K CA 1.398 57.696 56.287 0.018 0.000 0.931 512 K CB -0.236 32.275 32.500 0.018 0.000 0.714 512 K HN 0.203 nan 8.250 nan 0.000 0.440 513 S N -0.831 114.841 115.700 -0.046 0.000 2.561 513 S HA 0.067 4.536 4.470 -0.001 0.000 0.225 513 S C 1.125 175.694 174.600 -0.051 0.000 0.977 513 S CA 0.705 58.872 58.200 -0.055 0.000 0.926 513 S CB -0.214 62.936 63.200 -0.085 0.000 0.769 513 S HN 0.453 nan 8.310 nan 0.000 0.533 514 G N 0.733 109.509 108.800 -0.039 0.000 2.272 514 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.280 514 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.280 514 G C 0.414 175.296 174.900 -0.029 0.000 1.067 514 G CA 0.341 45.444 45.100 0.004 0.000 0.902 514 G HN 0.597 nan 8.290 nan 0.000 0.500 515 S N -1.533 114.074 115.700 -0.156 0.000 2.540 515 S HA 0.192 4.661 4.470 -0.001 0.000 0.218 515 S C 1.702 176.181 174.600 -0.201 0.000 0.977 515 S CA 0.333 58.417 58.200 -0.193 0.000 0.918 515 S CB -0.098 62.944 63.200 -0.263 0.000 0.806 515 S HN 0.608 nan 8.310 nan 0.000 0.496 516 W N 2.429 123.717 121.300 -0.021 0.000 2.335 516 W HA -0.149 4.510 4.660 -0.001 0.000 0.311 516 W C 2.626 179.185 176.519 0.066 0.000 1.213 516 W CA 0.976 58.321 57.345 0.000 0.000 1.274 516 W CB -0.459 28.985 29.460 -0.028 0.000 1.148 516 W HN 0.315 nan 8.180 nan 0.000 0.498 517 A N 0.615 123.602 122.820 0.278 0.000 1.883 517 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 517 A C 2.062 179.760 177.584 0.189 0.000 1.186 517 A CA 2.730 54.908 52.037 0.236 0.000 0.624 517 A CB -1.423 17.673 19.000 0.159 0.000 0.822 517 A HN 0.231 nan 8.150 nan 0.000 0.444 518 A N -0.259 122.619 122.820 0.097 0.000 1.902 518 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 518 A C 2.141 179.754 177.584 0.048 0.000 1.181 518 A CA 1.611 53.674 52.037 0.044 0.000 0.623 518 A CB -0.649 18.348 19.000 -0.006 0.000 0.818 518 A HN 0.509 nan 8.150 nan 0.000 0.443 519 I N -2.053 118.548 120.570 0.052 0.000 2.226 519 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 519 I C 2.474 178.680 176.117 0.148 0.000 1.100 519 I CA 1.763 63.097 61.300 0.056 0.000 1.374 519 I CB -0.394 37.603 38.000 -0.006 0.000 1.057 519 I HN 0.539 nan 8.210 nan 0.000 0.413 520 Y N 1.631 122.006 120.300 0.125 0.000 2.181 520 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 520 Y C 2.613 178.584 175.900 0.119 0.000 1.146 520 Y CA 1.489 59.670 58.100 0.135 0.000 1.164 520 Y CB -0.247 38.307 38.460 0.157 0.000 0.982 520 Y HN 0.143 nan 8.280 nan 0.000 0.515 521 Q N 0.149 119.926 119.800 -0.038 0.000 2.124 521 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 521 Q C 1.898 177.906 176.000 0.013 0.000 0.977 521 Q CA 1.867 57.644 55.803 -0.044 0.000 0.850 521 Q CB -0.672 28.090 28.738 0.041 0.000 0.901 521 Q HN 0.659 nan 8.270 nan 0.000 0.429 522 D N 0.146 120.544 120.400 -0.003 0.000 2.117 522 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 522 D C 1.864 178.163 176.300 -0.001 0.000 0.987 522 D CA 0.868 54.872 54.000 0.006 0.000 0.829 522 D CB -0.061 40.737 40.800 -0.004 0.000 0.961 522 D HN 0.192 nan 8.370 nan 0.000 0.460 523 I N -0.010 120.538 120.570 -0.036 0.000 2.142 523 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 523 I C 2.652 178.712 176.117 -0.095 0.000 1.078 523 I CA 1.176 62.451 61.300 -0.042 0.000 1.343 523 I CB -0.386 37.614 38.000 0.001 0.000 1.046 523 I HN 0.023 nan 8.210 nan 0.000 0.405 524 R N 0.390 120.748 120.500 -0.236 0.000 2.113 524 R HA -0.242 4.097 4.340 -0.001 0.000 0.244 524 R C 2.286 178.436 176.300 -0.250 0.000 1.142 524 R CA 1.930 57.864 56.100 -0.276 0.000 0.953 524 R CB -0.425 29.630 30.300 -0.409 0.000 0.860 524 R HN 0.468 nan 8.270 nan 0.000 0.438 525 H N -1.177 117.830 119.070 -0.105 0.000 2.551 525 H HA -0.004 4.552 4.556 -0.001 0.000 0.266 525 H C 1.079 176.375 175.328 -0.053 0.000 0.977 525 H CA 0.765 56.773 56.048 -0.067 0.000 1.163 525 H CB 0.542 30.267 29.762 -0.061 0.000 1.381 525 H HN 0.307 nan 8.280 nan 0.000 0.581 526 E N 0.781 120.991 120.200 0.017 0.000 2.452 526 E HA 0.181 4.531 4.350 -0.001 0.000 0.197 526 E C 0.461 177.049 176.600 -0.020 0.000 1.022 526 E CA -0.120 56.281 56.400 0.000 0.000 0.890 526 E CB 0.319 30.023 29.700 0.007 0.000 0.918 526 E HN 0.319 nan 8.360 nan 0.000 0.496 527 A N 0.673 123.474 122.820 -0.033 0.000 2.483 527 A HA 0.328 4.648 4.320 -0.001 0.000 0.238 527 A C 0.574 178.133 177.584 -0.043 0.000 1.070 527 A CA 0.221 52.252 52.037 -0.010 0.000 0.770 527 A CB 0.071 19.074 19.000 0.006 0.000 1.008 527 A HN 0.281 nan 8.150 nan 0.000 0.497 528 S N 0.798 116.475 115.700 -0.038 0.000 2.614 528 S HA 0.506 4.975 4.470 -0.001 0.000 0.265 528 S C -0.528 173.902 174.600 -0.284 0.000 1.303 528 S CA -0.317 57.758 58.200 -0.209 0.000 1.000 528 S CB 1.169 64.252 63.200 -0.194 0.000 0.935 528 S HN 0.733 nan 8.310 nan 0.000 0.551 529 D N -0.390 119.637 120.400 -0.621 0.000 2.879 529 D HA 0.655 5.294 4.640 -0.001 0.000 0.236 529 D C -1.630 174.047 176.300 -1.039 0.000 1.171 529 D CA -0.454 53.221 54.000 -0.542 0.000 0.868 529 D CB 1.062 41.724 40.800 -0.229 0.000 1.598 529 D HN 0.429 nan 8.370 nan 0.000 0.497 530 F N 1.765 121.396 119.950 -0.532 0.000 2.613 530 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 530 F C -1.765 173.984 175.800 -0.085 0.000 1.075 530 F CA -1.750 56.004 58.000 -0.412 0.000 0.945 530 F CB 1.469 40.085 39.000 -0.639 0.000 1.310 530 F HN 0.091 nan 8.300 nan 0.000 0.467 531 P HA 0.077 nan 4.420 nan 0.000 0.268 531 P C -0.561 176.901 177.300 0.271 0.000 1.208 531 P CA -0.071 63.144 63.100 0.193 0.000 0.777 531 P CB 0.615 32.399 31.700 0.140 0.000 0.875 532 C N 2.462 121.890 119.300 0.213 0.000 2.887 532 C HA 0.267 4.727 4.460 -0.001 0.000 0.240 532 C C 2.061 177.113 174.990 0.104 0.000 1.872 532 C CA -0.424 58.710 59.018 0.194 0.000 1.626 532 C CB -1.019 26.838 27.740 0.195 0.000 3.115 532 C HN 0.669 nan 8.230 nan 0.000 0.488 533 R N 0.691 121.244 120.500 0.088 0.000 2.091 533 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 533 R C 1.870 178.171 176.300 0.002 0.000 1.136 533 R CA 1.560 57.685 56.100 0.042 0.000 0.959 533 R CB -0.125 30.202 30.300 0.045 0.000 0.856 533 R HN 0.495 nan 8.270 nan 0.000 0.437 534 V N 0.635 120.558 119.914 0.015 0.000 2.307 534 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 534 V C 2.493 178.438 176.094 -0.248 0.000 1.045 534 V CA 1.772 64.047 62.300 -0.041 0.000 1.024 534 V CB -0.820 31.043 31.823 0.067 0.000 0.651 534 V HN 0.366 nan 8.190 nan 0.000 0.449 535 A N -0.282 122.417 122.820 -0.202 0.000 1.948 535 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 535 A C 2.070 179.467 177.584 -0.311 0.000 1.177 535 A CA 1.799 53.593 52.037 -0.404 0.000 0.636 535 A CB -0.344 18.675 19.000 0.031 0.000 0.815 535 A HN 0.415 nan 8.150 nan 0.000 0.449 536 K N -0.437 119.874 120.400 -0.148 0.000 2.404 536 K HA 0.301 4.621 4.320 -0.001 0.000 0.194 536 K C 0.089 176.632 176.600 -0.094 0.000 1.023 536 K CA -0.128 56.106 56.287 -0.089 0.000 1.094 536 K CB -0.368 32.117 32.500 -0.024 0.000 0.841 536 K HN 0.490 nan 8.250 nan 0.000 0.523 537 L N 2.420 123.563 121.223 -0.133 0.000 2.499 537 L HA 0.001 4.341 4.340 -0.001 0.000 0.273 537 L C -1.135 175.677 176.870 -0.098 0.000 1.195 537 L CA -1.119 53.660 54.840 -0.102 0.000 0.882 537 L CB 0.180 42.174 42.059 -0.109 0.000 1.133 537 L HN -0.100 nan 8.230 nan 0.000 0.483 538 P HA -0.239 nan 4.420 nan 0.000 0.217 538 P C 1.176 178.449 177.300 -0.044 0.000 1.151 538 P CA 1.469 64.543 63.100 -0.043 0.000 0.849 538 P CB 0.059 31.744 31.700 -0.025 0.000 0.787 539 K N -1.441 118.930 120.400 -0.048 0.000 2.280 539 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 539 K C 1.135 177.707 176.600 -0.046 0.000 1.047 539 K CA 1.352 57.618 56.287 -0.035 0.000 0.942 539 K CB -0.567 31.918 32.500 -0.025 0.000 0.739 539 K HN 0.074 nan 8.250 nan 0.000 0.457 540 N N 1.120 119.755 118.700 -0.109 0.000 2.230 540 N HA 0.011 4.751 4.740 -0.001 0.000 0.202 540 N C 0.868 176.317 175.510 -0.101 0.000 1.119 540 N CA 0.227 53.184 53.050 -0.155 0.000 0.851 540 N CB 0.646 38.833 38.487 -0.500 0.000 0.990 540 N HN 0.347 nan 8.380 nan 0.000 0.497 541 K N 1.950 122.313 120.400 -0.062 0.000 2.032 541 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 541 K C 1.280 177.880 176.600 0.001 0.000 1.048 541 K CA 1.537 57.806 56.287 -0.030 0.000 0.927 541 K CB -0.053 32.435 32.500 -0.020 0.000 0.712 541 K HN 0.390 nan 8.250 nan 0.000 0.441 542 N N -0.654 118.055 118.700 0.014 0.000 2.521 542 N HA -0.083 4.656 4.740 -0.001 0.000 0.188 542 N C 1.053 176.596 175.510 0.056 0.000 1.146 542 N CA 0.016 53.082 53.050 0.028 0.000 0.893 542 N CB 0.136 38.641 38.487 0.030 0.000 0.975 542 N HN 0.126 nan 8.380 nan 0.000 0.451 543 R N -0.370 120.183 120.500 0.089 0.000 2.362 543 R HA 0.197 4.536 4.340 -0.001 0.000 0.227 543 R C -0.456 175.941 176.300 0.162 0.000 0.905 543 R CA -0.136 56.061 56.100 0.162 0.000 1.067 543 R CB 0.213 30.684 30.300 0.285 0.000 1.078 543 R HN 0.243 nan 8.270 nan 0.000 0.516 544 N N 0.955 119.714 118.700 0.099 0.000 2.392 544 N HA 0.113 4.852 4.740 -0.001 0.000 0.283 544 N C 0.222 175.711 175.510 -0.036 0.000 1.003 544 N CA -0.180 52.912 53.050 0.071 0.000 0.892 544 N CB 2.125 40.663 38.487 0.085 0.000 1.193 544 N HN 0.018 nan 8.380 nan 0.000 0.487 545 R N 1.886 122.309 120.500 -0.129 0.000 2.090 545 R HA -0.008 4.331 4.340 -0.001 0.000 0.228 545 R C -0.390 175.596 176.300 -0.524 0.000 1.110 545 R CA 1.395 57.260 56.100 -0.392 0.000 0.973 545 R CB 0.208 30.161 30.300 -0.578 0.000 0.869 545 R HN 0.484 nan 8.270 nan 0.000 0.440 546 Y N -0.889 119.430 120.300 0.031 0.000 2.442 546 Y HA 0.326 4.875 4.550 -0.001 0.000 0.344 546 Y C 0.720 176.640 175.900 0.033 0.000 0.976 546 Y CA -1.253 56.867 58.100 0.034 0.000 1.040 546 Y CB 1.466 39.948 38.460 0.035 0.000 1.228 546 Y HN -0.204 nan 8.280 nan 0.000 0.451 547 R N 0.520 121.139 120.500 0.198 0.000 2.091 547 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 547 R C 0.021 176.382 176.300 0.101 0.000 1.136 547 R CA 2.296 58.464 56.100 0.114 0.000 0.959 547 R CB 0.120 30.475 30.300 0.090 0.000 0.856 547 R HN 0.784 nan 8.270 nan 0.000 0.437 548 D N -0.644 119.823 120.400 0.111 0.000 2.367 548 D HA 0.061 4.701 4.640 -0.001 0.000 0.207 548 D C -0.228 176.118 176.300 0.076 0.000 1.034 548 D CA 0.252 54.299 54.000 0.078 0.000 0.861 548 D CB 0.651 41.485 40.800 0.058 0.000 0.943 548 D HN -0.044 nan 8.370 nan 0.000 0.515 549 V N 1.334 121.313 119.914 0.108 0.000 2.353 549 V HA 0.341 4.460 4.120 -0.001 0.000 0.264 549 V C 0.148 176.287 176.094 0.076 0.000 1.049 549 V CA -0.111 62.238 62.300 0.083 0.000 0.896 549 V CB 0.977 32.876 31.823 0.126 0.000 1.025 549 V HN -0.092 nan 8.190 nan 0.000 0.475 550 S N 6.673 122.389 115.700 0.027 0.000 2.548 550 S HA 0.637 5.107 4.470 -0.001 0.000 0.286 550 S C -2.805 171.765 174.600 -0.049 0.000 1.098 550 S CA -1.026 57.202 58.200 0.047 0.000 0.930 550 S CB 2.707 65.954 63.200 0.077 0.000 1.070 550 S HN 0.579 nan 8.310 nan 0.000 0.480 551 P HA 0.349 nan 4.420 nan 0.000 0.280 551 P C -0.828 176.477 177.300 0.008 0.000 1.244 551 P CA -0.484 62.563 63.100 -0.089 0.000 0.784 551 P CB 0.170 31.857 31.700 -0.022 0.000 0.913 552 F N 1.534 121.497 119.950 0.021 0.000 2.595 552 F HA -0.030 4.496 4.527 -0.001 0.000 0.359 552 F C 1.895 177.669 175.800 -0.043 0.000 1.147 552 F CA 0.439 58.440 58.000 0.001 0.000 1.341 552 F CB -0.553 38.383 39.000 -0.105 0.000 1.104 552 F HN 0.327 nan 8.300 nan 0.000 0.603 553 D N 0.352 120.894 120.400 0.236 0.000 2.144 553 D HA -0.197 4.443 4.640 -0.001 0.000 0.199 553 D C 2.179 178.536 176.300 0.096 0.000 0.984 553 D CA 1.670 55.760 54.000 0.150 0.000 0.834 553 D CB -0.408 40.482 40.800 0.149 0.000 0.955 553 D HN 0.723 nan 8.370 nan 0.000 0.465 554 H N -0.233 118.885 119.070 0.080 0.000 2.495 554 H HA 0.079 4.634 4.556 -0.001 0.000 0.287 554 H C 1.108 176.466 175.328 0.051 0.000 1.033 554 H CA 1.460 57.505 56.048 -0.004 0.000 1.307 554 H CB 0.187 29.842 29.762 -0.178 0.000 1.401 554 H HN 0.113 nan 8.280 nan 0.000 0.555 555 S N 0.464 115.970 115.700 -0.323 0.000 2.666 555 S HA 0.136 4.605 4.470 -0.001 0.000 0.239 555 S C 0.812 175.396 174.600 -0.027 0.000 1.031 555 S CA -0.908 57.224 58.200 -0.114 0.000 1.015 555 S CB 0.210 63.328 63.200 -0.135 0.000 0.981 555 S HN 0.509 nan 8.310 nan 0.000 0.547 556 R N 1.272 121.758 120.500 -0.023 0.000 2.641 556 R HA 0.370 4.710 4.340 -0.001 0.000 0.269 556 R C -0.291 175.991 176.300 -0.029 0.000 1.074 556 R CA -0.590 55.496 56.100 -0.023 0.000 1.133 556 R CB 0.170 30.480 30.300 0.017 0.000 1.029 556 R HN 0.107 nan 8.270 nan 0.000 0.488 557 I N 2.268 122.791 120.570 -0.078 0.000 2.474 557 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 557 I C 0.439 176.506 176.117 -0.083 0.000 1.048 557 I CA -0.259 60.992 61.300 -0.082 0.000 1.383 557 I CB 0.964 38.885 38.000 -0.131 0.000 1.412 557 I HN 0.629 nan 8.210 nan 0.000 0.531 558 K N 6.685 127.071 120.400 -0.024 0.000 2.213 558 K HA 0.513 4.832 4.320 -0.001 0.000 0.270 558 K C -0.573 176.019 176.600 -0.013 0.000 1.002 558 K CA -0.723 55.568 56.287 0.008 0.000 0.868 558 K CB 1.649 34.197 32.500 0.080 0.000 1.093 558 K HN 0.403 nan 8.250 nan 0.000 0.454 559 L N 3.181 124.370 121.223 -0.057 0.000 2.461 559 L HA 0.097 4.437 4.340 -0.001 0.000 0.272 559 L C 0.448 177.363 176.870 0.075 0.000 1.197 559 L CA -0.184 54.607 54.840 -0.082 0.000 0.836 559 L CB 0.021 42.025 42.059 -0.093 0.000 1.105 559 L HN 0.542 nan 8.230 nan 0.000 0.477 560 H N 3.105 122.186 119.070 0.017 0.000 3.014 560 H HA 0.300 4.855 4.556 -0.001 0.000 0.266 560 H C -0.530 174.815 175.328 0.028 0.000 1.455 560 H CA -0.305 55.760 56.048 0.028 0.000 1.402 560 H CB 0.208 29.998 29.762 0.046 0.000 1.626 560 H HN 0.494 nan 8.280 nan 0.000 0.520 561 Q N 1.418 121.297 119.800 0.133 0.000 2.386 561 Q HA 0.043 4.382 4.340 -0.001 0.000 0.274 561 Q C -0.134 175.900 176.000 0.058 0.000 1.011 561 Q CA -0.570 55.280 55.803 0.078 0.000 0.867 561 Q CB 1.960 30.729 28.738 0.052 0.000 1.409 561 Q HN 0.582 nan 8.270 nan 0.000 0.395 562 E N 0.651 120.879 120.200 0.047 0.000 2.086 562 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 562 E C 1.019 177.638 176.600 0.032 0.000 0.975 562 E CA 1.546 57.968 56.400 0.036 0.000 0.813 562 E CB 0.206 29.924 29.700 0.031 0.000 0.768 562 E HN 0.642 nan 8.360 nan 0.000 0.457 563 D N 0.522 120.941 120.400 0.033 0.000 2.075 563 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 563 D C 0.420 176.736 176.300 0.025 0.000 0.985 563 D CA 1.024 55.041 54.000 0.029 0.000 0.834 563 D CB -0.223 40.598 40.800 0.034 0.000 0.987 563 D HN 0.006 nan 8.370 nan 0.000 0.452 564 N N 0.522 119.233 118.700 0.019 0.000 2.549 564 N HA 0.061 4.800 4.740 -0.001 0.000 0.290 564 N C -1.150 174.354 175.510 -0.009 0.000 1.122 564 N CA -0.335 52.722 53.050 0.011 0.000 0.885 564 N CB 1.750 40.237 38.487 0.001 0.000 1.455 564 N HN 0.046 nan 8.380 nan 0.000 0.521 565 D N 1.750 122.165 120.400 0.025 0.000 2.328 565 D HA -0.042 4.597 4.640 -0.001 0.000 0.221 565 D C 0.063 176.365 176.300 0.002 0.000 1.072 565 D CA -0.005 54.004 54.000 0.015 0.000 0.850 565 D CB -0.428 40.402 40.800 0.051 0.000 0.922 565 D HN 0.391 nan 8.370 nan 0.000 0.516 566 Y N 0.982 121.219 120.300 -0.106 0.000 2.335 566 Y HA 0.439 4.988 4.550 -0.000 0.000 0.331 566 Y C -0.551 175.263 175.900 -0.143 0.000 1.094 566 Y CA -0.768 57.273 58.100 -0.098 0.000 1.253 566 Y CB 0.518 38.937 38.460 -0.069 0.000 1.203 566 Y HN -0.003 nan 8.280 nan 0.000 0.508 567 I N 6.282 126.266 120.570 -0.977 0.000 2.722 567 I HA 0.274 4.443 4.170 -0.001 0.000 0.295 567 I C -1.152 174.315 176.117 -1.083 0.000 1.161 567 I CA -0.899 59.898 61.300 -0.838 0.000 1.032 567 I CB 1.520 39.291 38.000 -0.382 0.000 1.244 567 I HN 0.646 nan 8.210 nan 0.000 0.421 568 N N 6.413 124.709 118.700 -0.674 0.000 2.498 568 N HA 0.441 5.180 4.740 -0.001 0.000 0.277 568 N C -1.207 174.176 175.510 -0.211 0.000 1.208 568 N CA 0.322 53.187 53.050 -0.309 0.000 1.029 568 N CB 0.184 38.652 38.487 -0.031 0.000 1.403 568 N HN 0.680 nan 8.380 nan 0.000 0.500 569 A N 1.689 124.376 122.820 -0.222 0.000 2.577 569 A HA 0.628 4.947 4.320 -0.001 0.000 0.297 569 A C -1.076 176.436 177.584 -0.121 0.000 1.060 569 A CA -0.669 51.275 52.037 -0.155 0.000 0.697 569 A CB 1.081 19.970 19.000 -0.184 0.000 1.281 569 A HN 0.360 nan 8.150 nan 0.000 0.402 570 S N 0.460 116.115 115.700 -0.076 0.000 2.548 570 S HA 0.653 5.122 4.470 -0.001 0.000 0.286 570 S C -1.056 173.538 174.600 -0.010 0.000 1.098 570 S CA -0.542 57.634 58.200 -0.041 0.000 0.930 570 S CB 1.640 64.817 63.200 -0.037 0.000 1.070 570 S HN 1.159 nan 8.310 nan 0.000 0.480 571 L N 2.940 124.169 121.223 0.010 0.000 2.260 571 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 571 L C -1.428 175.413 176.870 -0.048 0.000 1.057 571 L CA -0.253 54.583 54.840 -0.006 0.000 0.811 571 L CB 0.059 42.114 42.059 -0.007 0.000 1.184 571 L HN 0.529 nan 8.230 nan 0.000 0.429 572 I N 5.867 126.370 120.570 -0.111 0.000 2.297 572 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 572 I C 0.080 175.902 176.117 -0.492 0.000 1.033 572 I CA 0.028 61.113 61.300 -0.358 0.000 1.253 572 I CB 0.767 38.763 38.000 -0.007 0.000 1.396 572 I HN 0.459 nan 8.210 nan 0.000 0.476 573 K N 7.167 126.951 120.400 -1.028 0.000 2.334 573 K HA 0.464 4.784 4.320 -0.001 0.000 0.265 573 K C -0.916 175.448 176.600 -0.393 0.000 1.039 573 K CA -0.688 55.282 56.287 -0.528 0.000 0.920 573 K CB 1.065 33.383 32.500 -0.303 0.000 1.160 573 K HN 0.384 nan 8.250 nan 0.000 0.451 574 M N 3.561 123.059 119.600 -0.171 0.000 2.111 574 M HA 0.126 4.606 4.480 -0.001 0.000 0.351 574 M C 0.975 177.276 176.300 0.002 0.000 1.214 574 M CA -0.082 55.208 55.300 -0.017 0.000 1.120 574 M CB 0.746 33.387 32.600 0.068 0.000 1.443 574 M HN 0.460 nan 8.290 nan 0.000 0.429 575 E N 1.669 121.895 120.200 0.043 0.000 2.051 575 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 575 E C 1.400 178.019 176.600 0.031 0.000 0.991 575 E CA 1.339 57.761 56.400 0.038 0.000 0.799 575 E CB 0.240 29.979 29.700 0.066 0.000 0.748 575 E HN 0.696 nan 8.360 nan 0.000 0.449 576 E N 0.198 120.426 120.200 0.047 0.000 2.107 576 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 576 E C 1.803 178.423 176.600 0.033 0.000 0.982 576 E CA 0.710 57.134 56.400 0.040 0.000 0.809 576 E CB 0.064 29.794 29.700 0.050 0.000 0.756 576 E HN 0.132 nan 8.360 nan 0.000 0.459 577 A N 0.401 123.244 122.820 0.038 0.000 2.168 577 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 577 A C 0.723 178.307 177.584 0.000 0.000 1.152 577 A CA 0.642 52.699 52.037 0.033 0.000 0.716 577 A CB -0.194 18.842 19.000 0.060 0.000 0.794 577 A HN 0.389 nan 8.150 nan 0.000 0.465 578 Q N -1.979 117.813 119.800 -0.014 0.000 2.451 578 Q HA -0.221 4.119 4.340 -0.001 0.000 0.305 578 Q C -0.097 175.851 176.000 -0.087 0.000 1.345 578 Q CA 1.032 56.810 55.803 -0.041 0.000 0.854 578 Q CB -1.352 27.368 28.738 -0.030 0.000 1.162 578 Q HN 0.659 nan 8.270 nan 0.000 0.440 579 R N -0.192 120.230 120.500 -0.130 0.000 2.621 579 R HA 0.585 4.924 4.340 -0.001 0.000 0.284 579 R C -1.351 174.719 176.300 -0.383 0.000 0.998 579 R CA -0.285 55.650 56.100 -0.275 0.000 0.895 579 R CB 1.947 32.055 30.300 -0.319 0.000 1.195 579 R HN 0.057 nan 8.270 nan 0.000 0.450 580 S N 2.789 118.222 115.700 -0.445 0.000 2.501 580 S HA 0.624 5.093 4.470 -0.001 0.000 0.301 580 S C -1.527 172.744 174.600 -0.549 0.000 1.096 580 S CA -0.437 57.528 58.200 -0.392 0.000 1.063 580 S CB 0.717 63.790 63.200 -0.212 0.000 1.042 580 S HN 0.435 nan 8.310 nan 0.000 0.494 581 Y N 0.713 120.975 120.300 -0.064 0.000 2.545 581 Y HA 0.590 5.140 4.550 -0.001 0.000 0.348 581 Y C -0.218 175.652 175.900 -0.051 0.000 1.002 581 Y CA -1.047 57.038 58.100 -0.025 0.000 1.039 581 Y CB 0.883 39.357 38.460 0.023 0.000 1.271 581 Y HN 0.427 nan 8.280 nan 0.000 0.467 582 I N 3.639 124.278 120.570 0.115 0.000 2.321 582 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 582 I C -1.135 175.008 176.117 0.042 0.000 0.998 582 I CA -0.524 60.795 61.300 0.031 0.000 1.227 582 I CB 0.855 38.825 38.000 -0.050 0.000 1.368 582 I HN 0.299 nan 8.210 nan 0.000 0.466 583 L N 6.223 127.459 121.223 0.022 0.000 2.282 583 L HA 0.596 4.936 4.340 -0.001 0.000 0.288 583 L C 0.166 177.026 176.870 -0.018 0.000 1.033 583 L CA 0.207 55.051 54.840 0.006 0.000 0.807 583 L CB 1.695 43.753 42.059 -0.002 0.000 1.209 583 L HN 0.545 nan 8.230 nan 0.000 0.423 584 T N 1.508 116.066 114.554 0.006 0.000 2.841 584 T HA 0.486 4.835 4.350 -0.001 0.000 0.296 584 T C -0.999 173.711 174.700 0.018 0.000 1.166 584 T CA -0.663 61.430 62.100 -0.010 0.000 1.007 584 T CB 1.385 70.237 68.868 -0.027 0.000 1.253 584 T HN 0.656 nan 8.240 nan 0.000 0.511 585 Q N 0.942 120.727 119.800 -0.025 0.000 2.317 585 Q HA 0.600 4.940 4.340 -0.001 0.000 0.229 585 Q C 0.539 176.460 176.000 -0.131 0.000 0.984 585 Q CA -0.877 54.912 55.803 -0.023 0.000 0.911 585 Q CB 0.236 28.957 28.738 -0.028 0.000 1.217 585 Q HN 0.747 nan 8.270 nan 0.000 0.501 586 G N 1.980 110.724 108.800 -0.093 0.000 2.299 586 G HA2 0.269 4.228 3.960 -0.001 0.000 0.256 586 G HA3 0.269 4.228 3.960 -0.001 0.000 0.256 586 G C -2.348 172.353 174.900 -0.331 0.000 1.259 586 G CA -0.912 44.038 45.100 -0.249 0.000 0.943 586 G HN 0.455 nan 8.290 nan 0.000 0.479 587 P HA 0.034 nan 4.420 nan 0.000 0.265 587 P C 0.172 177.350 177.300 -0.204 0.000 1.187 587 P CA 0.110 62.956 63.100 -0.422 0.000 0.766 587 P CB 0.665 31.950 31.700 -0.693 0.000 0.820 588 L N 5.625 126.768 121.223 -0.132 0.000 2.416 588 L HA 0.304 4.644 4.340 -0.001 0.000 0.262 588 L C -1.173 175.671 176.870 -0.044 0.000 1.093 588 L CA -1.905 52.889 54.840 -0.077 0.000 0.801 588 L CB 0.522 42.546 42.059 -0.058 0.000 1.191 588 L HN 0.291 nan 8.230 nan 0.000 0.459 589 P HA -0.142 nan 4.420 nan 0.000 0.218 589 P C 0.520 177.822 177.300 0.003 0.000 1.146 589 P CA 1.147 64.248 63.100 0.000 0.000 0.813 589 P CB -0.014 31.684 31.700 -0.004 0.000 0.778 590 N N -1.830 116.863 118.700 -0.012 0.000 2.299 590 N HA -0.014 4.725 4.740 -0.001 0.000 0.187 590 N C 0.886 176.331 175.510 -0.109 0.000 1.099 590 N CA 1.056 54.091 53.050 -0.024 0.000 0.867 590 N CB -1.051 37.447 38.487 0.017 0.000 0.974 590 N HN 0.163 nan 8.380 nan 0.000 0.477 591 T N -3.854 110.649 114.554 -0.085 0.000 3.085 591 T HA 0.231 4.581 4.350 -0.001 0.000 0.264 591 T C 1.539 176.146 174.700 -0.156 0.000 1.019 591 T CA -0.287 61.749 62.100 -0.106 0.000 0.910 591 T CB -0.882 68.038 68.868 0.086 0.000 1.059 591 T HN 0.111 nan 8.240 nan 0.000 0.542 592 C N 1.541 120.766 119.300 -0.125 0.000 2.425 592 C HA 0.171 4.631 4.460 -0.001 0.000 0.277 592 C C 3.075 177.892 174.990 -0.288 0.000 1.280 592 C CA 0.805 59.756 59.018 -0.111 0.000 1.744 592 C CB -1.348 26.501 27.740 0.181 0.000 1.989 592 C HN 0.761 nan 8.230 nan 0.000 0.491 593 G N -0.288 108.360 108.800 -0.253 0.000 2.418 593 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 593 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 593 G C 1.101 175.933 174.900 -0.113 0.000 1.158 593 G CA 0.956 45.917 45.100 -0.232 0.000 0.771 593 G HN 0.740 nan 8.290 nan 0.000 0.545 594 H N -1.165 117.881 119.070 -0.040 0.000 2.387 594 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 594 H C 2.191 177.446 175.328 -0.121 0.000 1.090 594 H CA 1.137 57.147 56.048 -0.063 0.000 1.332 594 H CB -0.164 29.562 29.762 -0.059 0.000 1.386 594 H HN 0.392 nan 8.280 nan 0.000 0.516 595 F N 0.367 120.177 119.950 -0.233 0.000 2.075 595 F HA -0.227 4.300 4.527 -0.001 0.000 0.297 595 F C 1.604 177.120 175.800 -0.473 0.000 1.113 595 F CA 1.373 59.101 58.000 -0.455 0.000 1.218 595 F CB -0.374 38.194 39.000 -0.719 0.000 0.984 595 F HN 0.097 nan 8.300 nan 0.000 0.472 596 W N 0.941 122.196 121.300 -0.075 0.000 2.402 596 W HA -0.079 4.580 4.660 -0.000 0.000 0.286 596 W C 2.554 179.030 176.519 -0.071 0.000 1.221 596 W CA 1.152 58.434 57.345 -0.106 0.000 1.257 596 W CB -0.517 28.843 29.460 -0.166 0.000 1.120 596 W HN 0.147 nan 8.180 nan 0.000 0.551 597 E N 0.787 121.046 120.200 0.097 0.000 2.058 597 E HA -0.312 4.037 4.350 -0.001 0.000 0.194 597 E C 2.142 178.744 176.600 0.003 0.000 0.997 597 E CA 1.745 58.190 56.400 0.074 0.000 0.801 597 E CB -0.392 29.340 29.700 0.053 0.000 0.746 597 E HN 0.290 nan 8.360 nan 0.000 0.450 598 M N 0.368 119.886 119.600 -0.136 0.000 2.080 598 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 598 M C 2.158 178.334 176.300 -0.207 0.000 1.068 598 M CA 1.467 56.630 55.300 -0.229 0.000 1.109 598 M CB -0.014 32.381 32.600 -0.342 0.000 1.342 598 M HN 0.086 nan 8.290 nan 0.000 0.405 599 V N -0.012 119.755 119.914 -0.245 0.000 2.287 599 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 599 V C 2.111 178.234 176.094 0.048 0.000 1.053 599 V CA 2.298 64.520 62.300 -0.129 0.000 1.027 599 V CB -1.059 30.739 31.823 -0.042 0.000 0.646 599 V HN 0.760 nan 8.190 nan 0.000 0.447 600 W N 1.100 122.398 121.300 -0.003 0.000 2.353 600 W HA -0.164 4.495 4.660 -0.001 0.000 0.319 600 W C 2.409 178.917 176.519 -0.018 0.000 1.207 600 W CA 2.069 59.428 57.345 0.022 0.000 1.291 600 W CB -0.289 29.198 29.460 0.046 0.000 1.159 600 W HN 0.347 nan 8.180 nan 0.000 0.478 601 E N -0.319 119.979 120.200 0.163 0.000 2.118 601 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 601 E C 1.974 178.540 176.600 -0.058 0.000 0.992 601 E CA 1.231 57.640 56.400 0.015 0.000 0.804 601 E CB -0.213 29.312 29.700 -0.293 0.000 0.741 601 E HN 0.229 nan 8.360 nan 0.000 0.458 602 Q N 0.045 119.789 119.800 -0.094 0.000 2.403 602 Q HA 0.049 4.389 4.340 -0.001 0.000 0.203 602 Q C 0.055 176.004 176.000 -0.084 0.000 0.932 602 Q CA 0.233 55.987 55.803 -0.081 0.000 0.945 602 Q CB 0.467 29.144 28.738 -0.102 0.000 1.045 602 Q HN 0.200 nan 8.270 nan 0.000 0.511 603 K N 0.333 120.651 120.400 -0.136 0.000 3.088 603 K HA -0.113 4.206 4.320 -0.001 0.000 0.273 603 K C -0.512 176.036 176.600 -0.086 0.000 1.111 603 K CA 0.360 56.550 56.287 -0.161 0.000 0.803 603 K CB -1.762 30.667 32.500 -0.119 0.000 1.226 603 K HN 0.075 nan 8.250 nan 0.000 0.485 604 S N 0.119 115.773 115.700 -0.077 0.000 2.560 604 S HA 0.061 4.531 4.470 -0.001 0.000 0.284 604 S C 1.310 175.873 174.600 -0.061 0.000 1.327 604 S CA -0.088 58.084 58.200 -0.047 0.000 1.055 604 S CB 1.479 64.646 63.200 -0.055 0.000 0.868 604 S HN 0.474 nan 8.310 nan 0.000 0.506 605 R N 1.594 122.032 120.500 -0.104 0.000 2.254 605 R HA 0.251 4.590 4.340 -0.001 0.000 0.193 605 R C 0.674 176.965 176.300 -0.016 0.000 0.929 605 R CA 0.406 56.391 56.100 -0.192 0.000 1.038 605 R CB 0.180 30.082 30.300 -0.662 0.000 1.009 605 R HN 0.662 nan 8.270 nan 0.000 0.512 606 G N 0.099 108.936 108.800 0.062 0.000 2.524 606 G HA2 0.548 4.508 3.960 -0.001 0.000 0.310 606 G HA3 0.548 4.508 3.960 -0.001 0.000 0.310 606 G C -1.704 173.312 174.900 0.194 0.000 1.279 606 G CA -0.468 44.751 45.100 0.199 0.000 0.974 606 G HN 0.005 nan 8.290 nan 0.000 0.484 607 V N 1.401 121.474 119.914 0.264 0.000 2.487 607 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 607 V C -0.361 175.821 176.094 0.147 0.000 1.028 607 V CA -0.716 61.729 62.300 0.241 0.000 0.860 607 V CB 1.762 33.854 31.823 0.448 0.000 0.991 607 V HN 0.556 nan 8.190 nan 0.000 0.427 608 V N 6.201 126.138 119.914 0.037 0.000 2.347 608 V HA 0.483 4.603 4.120 -0.001 0.000 0.280 608 V C -0.066 175.871 176.094 -0.260 0.000 1.021 608 V CA -0.296 61.945 62.300 -0.099 0.000 0.847 608 V CB 1.422 33.047 31.823 -0.330 0.000 0.990 608 V HN 0.917 nan 8.190 nan 0.000 0.444 609 M N 5.783 125.203 119.600 -0.300 0.000 2.227 609 M HA 0.532 5.012 4.480 -0.001 0.000 0.335 609 M C -0.540 175.644 176.300 -0.193 0.000 1.053 609 M CA -0.299 54.694 55.300 -0.512 0.000 0.973 609 M CB 1.350 33.649 32.600 -0.501 0.000 1.623 609 M HN 0.563 nan 8.290 nan 0.000 0.434 610 L N 3.612 124.663 121.223 -0.286 0.000 2.858 610 L HA 0.265 4.605 4.340 -0.001 0.000 0.251 610 L C 0.409 177.240 176.870 -0.064 0.000 1.149 610 L CA -0.433 54.314 54.840 -0.155 0.000 0.955 610 L CB -0.305 41.487 42.059 -0.444 0.000 1.289 610 L HN 0.727 nan 8.230 nan 0.000 0.542 611 N N 0.212 118.903 118.700 -0.016 0.000 2.741 611 N HA 0.431 5.171 4.740 -0.001 0.000 0.310 611 N C -0.499 175.184 175.510 0.289 0.000 1.295 611 N CA -0.724 52.378 53.050 0.085 0.000 0.893 611 N CB 1.219 39.735 38.487 0.048 0.000 1.247 611 N HN -0.095 nan 8.380 nan 0.000 0.596 612 R N -1.073 119.578 120.500 0.251 0.000 2.828 612 R HA 0.481 4.820 4.340 -0.001 0.000 0.264 612 R C 1.118 177.565 176.300 0.246 0.000 1.022 612 R CA -0.898 55.390 56.100 0.313 0.000 1.021 612 R CB 1.751 32.182 30.300 0.219 0.000 1.163 612 R HN 0.278 nan 8.270 nan 0.000 0.494 613 V N 1.015 121.077 119.914 0.246 0.000 2.427 613 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 613 V C 1.074 177.227 176.094 0.097 0.000 1.051 613 V CA 2.152 64.542 62.300 0.150 0.000 1.048 613 V CB -0.276 31.587 31.823 0.067 0.000 0.666 613 V HN 0.754 nan 8.190 nan 0.000 0.456 614 M N 0.206 119.862 119.600 0.094 0.000 2.078 614 M HA 0.584 5.064 4.480 -0.001 0.000 0.320 614 M C -0.195 176.155 176.300 0.083 0.000 0.969 614 M CA -0.370 54.974 55.300 0.072 0.000 0.929 614 M CB 0.228 32.857 32.600 0.049 0.000 1.504 614 M HN 0.344 nan 8.290 nan 0.000 0.419 621 C N 1.018 120.350 119.300 0.054 0.000 3.254 621 C HA 0.656 5.116 4.460 -0.001 0.000 0.405 621 C C -0.942 174.079 174.990 0.052 0.000 1.027 621 C CA 0.153 59.205 59.018 0.057 0.000 1.192 621 C CB 0.893 28.725 27.740 0.154 0.000 1.567 621 C HN 0.846 nan 8.230 nan 0.000 0.582 622 A N 3.212 126.051 122.820 0.033 0.000 2.366 622 A HA 0.516 4.835 4.320 -0.001 0.000 0.249 622 A C 0.155 177.762 177.584 0.037 0.000 1.084 622 A CA 0.118 52.171 52.037 0.027 0.000 0.794 622 A CB 0.229 19.243 19.000 0.023 0.000 1.034 622 A HN 1.001 nan 8.150 nan 0.000 0.491 623 Q N 1.070 120.815 119.800 -0.092 0.000 2.513 623 Q HA 0.206 4.545 4.340 -0.001 0.000 0.227 623 Q C -0.106 175.778 176.000 -0.194 0.000 1.257 623 Q CA 0.441 56.046 55.803 -0.329 0.000 0.915 623 Q CB -0.653 27.864 28.738 -0.368 0.000 1.507 623 Q HN 0.716 nan 8.270 nan 0.000 0.543 624 Y N 1.154 121.429 120.300 -0.041 0.000 2.490 624 Y HA 0.287 4.836 4.550 -0.001 0.000 0.281 624 Y C -0.454 175.791 175.900 0.575 0.000 1.174 624 Y CA -1.071 57.173 58.100 0.239 0.000 1.295 624 Y CB -0.299 38.166 38.460 0.008 0.000 1.062 624 Y HN 0.404 nan 8.280 nan 0.000 0.522 625 W N 0.497 121.683 121.300 -0.190 0.000 2.864 625 W HA 0.774 5.434 4.660 -0.001 0.000 0.343 625 W C -3.164 173.276 176.519 -0.133 0.000 1.109 625 W CA -3.402 53.867 57.345 -0.127 0.000 1.192 625 W CB 0.756 30.011 29.460 -0.342 0.000 1.426 625 W HN -0.358 nan 8.180 nan 0.000 0.529 626 P HA 0.036 nan 4.420 nan 0.000 0.271 626 P C 0.029 177.228 177.300 -0.169 0.000 1.220 626 P CA 0.331 63.334 63.100 -0.162 0.000 0.768 626 P CB 1.266 32.921 31.700 -0.075 0.000 0.848 627 Q N 1.348 120.999 119.800 -0.248 0.000 2.378 627 Q HA 0.011 4.350 4.340 -0.001 0.000 0.205 627 Q C 0.245 176.222 176.000 -0.038 0.000 0.954 627 Q CA 1.017 56.733 55.803 -0.146 0.000 0.901 627 Q CB 0.112 28.739 28.738 -0.185 0.000 0.981 627 Q HN 0.486 nan 8.270 nan 0.000 0.483 628 K N 0.091 120.461 120.400 -0.050 0.000 2.378 628 K HA 0.186 4.505 4.320 -0.001 0.000 0.252 628 K C -0.247 176.338 176.600 -0.025 0.000 0.931 628 K CA -0.355 55.913 56.287 -0.031 0.000 0.794 628 K CB 1.855 34.328 32.500 -0.045 0.000 1.181 628 K HN -0.165 nan 8.250 nan 0.000 0.425 629 E N 1.615 121.808 120.200 -0.012 0.000 2.070 629 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 629 E C 1.456 178.039 176.600 -0.027 0.000 1.004 629 E CA 1.613 58.005 56.400 -0.014 0.000 0.805 629 E CB 0.174 29.869 29.700 -0.008 0.000 0.744 629 E HN 0.600 nan 8.360 nan 0.000 0.451 630 E N 0.390 120.572 120.200 -0.030 0.000 2.516 630 E HA -0.128 4.221 4.350 -0.001 0.000 0.199 630 E C 0.275 176.847 176.600 -0.047 0.000 1.069 630 E CA 0.668 57.047 56.400 -0.035 0.000 0.876 630 E CB 0.160 29.841 29.700 -0.031 0.000 0.843 630 E HN -0.083 nan 8.360 nan 0.000 0.530 631 K N 2.562 122.928 120.400 -0.057 0.000 2.624 631 K HA 0.080 4.400 4.320 -0.001 0.000 0.200 631 K C -0.160 176.384 176.600 -0.093 0.000 1.036 631 K CA -0.274 55.968 56.287 -0.075 0.000 1.029 631 K CB 0.766 33.218 32.500 -0.079 0.000 1.317 631 K HN 0.205 nan 8.250 nan 0.000 0.555 632 E N 2.971 123.113 120.200 -0.096 0.000 2.410 632 E HA 0.101 4.450 4.350 -0.001 0.000 0.255 632 E C -0.419 176.077 176.600 -0.174 0.000 1.194 632 E CA -0.163 56.166 56.400 -0.119 0.000 0.955 632 E CB 0.930 30.567 29.700 -0.105 0.000 0.988 632 E HN 0.304 nan 8.360 nan 0.000 0.461 633 M N 1.149 120.607 119.600 -0.237 0.000 2.393 633 M HA 0.388 4.868 4.480 -0.001 0.000 0.316 633 M C -0.894 175.105 176.300 -0.501 0.000 1.087 633 M CA -0.864 54.191 55.300 -0.408 0.000 0.937 633 M CB 1.686 33.969 32.600 -0.528 0.000 1.668 633 M HN 0.389 nan 8.290 nan 0.000 0.438 634 I N 2.703 122.972 120.570 -0.502 0.000 2.378 634 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 634 I C -1.104 174.704 176.117 -0.516 0.000 0.992 634 I CA -0.037 61.029 61.300 -0.389 0.000 1.154 634 I CB 0.993 38.876 38.000 -0.195 0.000 1.315 634 I HN 0.434 nan 8.210 nan 0.000 0.448 635 F N 5.198 125.133 119.950 -0.025 0.000 2.334 635 F HA 0.341 4.867 4.527 -0.001 0.000 0.365 635 F C 1.496 177.288 175.800 -0.012 0.000 1.124 635 F CA -0.384 57.617 58.000 0.002 0.000 1.166 635 F CB 0.346 39.380 39.000 0.056 0.000 1.355 635 F HN 0.556 nan 8.300 nan 0.000 0.532 636 E N 1.093 121.342 120.200 0.081 0.000 2.077 636 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 636 E C 1.093 177.729 176.600 0.060 0.000 0.989 636 E CA 1.335 57.759 56.400 0.040 0.000 0.800 636 E CB 0.114 29.819 29.700 0.008 0.000 0.746 636 E HN 0.615 nan 8.360 nan 0.000 0.452 637 D N 0.026 120.474 120.400 0.080 0.000 2.144 637 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 637 D C 1.960 178.311 176.300 0.086 0.000 0.984 637 D CA 1.720 55.766 54.000 0.076 0.000 0.834 637 D CB -0.094 40.750 40.800 0.074 0.000 0.955 637 D HN 0.271 nan 8.370 nan 0.000 0.465 638 T N -2.934 111.682 114.554 0.103 0.000 3.069 638 T HA 0.064 4.414 4.350 -0.001 0.000 0.252 638 T C 0.617 175.344 174.700 0.045 0.000 1.053 638 T CA -0.110 62.041 62.100 0.085 0.000 0.964 638 T CB -0.186 68.741 68.868 0.098 0.000 1.005 638 T HN 0.162 nan 8.240 nan 0.000 0.532 639 N N 0.721 119.452 118.700 0.052 0.000 2.727 639 N HA -0.128 4.611 4.740 -0.001 0.000 0.251 639 N C -1.123 174.368 175.510 -0.031 0.000 1.040 639 N CA 0.024 53.076 53.050 0.004 0.000 0.712 639 N CB -1.023 37.450 38.487 -0.024 0.000 0.912 639 N HN 0.532 nan 8.380 nan 0.000 0.545 640 L N 0.525 121.778 121.223 0.050 0.000 2.354 640 L HA 0.516 4.855 4.340 -0.001 0.000 0.269 640 L C 0.026 176.948 176.870 0.087 0.000 1.005 640 L CA -0.739 54.124 54.840 0.037 0.000 0.819 640 L CB 2.048 44.172 42.059 0.108 0.000 1.311 640 L HN 0.044 nan 8.230 nan 0.000 0.423 641 K N 2.305 122.705 120.400 -0.001 0.000 2.324 641 K HA 0.676 4.995 4.320 -0.001 0.000 0.253 641 K C -1.855 174.713 176.600 -0.054 0.000 0.932 641 K CA -0.687 55.572 56.287 -0.046 0.000 0.799 641 K CB 2.081 34.537 32.500 -0.072 0.000 1.154 641 K HN 0.404 nan 8.250 nan 0.000 0.425 642 L N 2.803 123.967 121.223 -0.098 0.000 2.381 642 L HA 0.507 4.846 4.340 -0.001 0.000 0.274 642 L C -1.417 175.377 176.870 -0.127 0.000 0.988 642 L CA 0.101 54.851 54.840 -0.150 0.000 0.824 642 L CB 2.249 44.170 42.059 -0.229 0.000 1.263 642 L HN 0.652 nan 8.230 nan 0.000 0.410 643 T N 5.123 119.617 114.554 -0.101 0.000 2.841 643 T HA 0.474 4.824 4.350 -0.001 0.000 0.283 643 T C -0.885 173.788 174.700 -0.045 0.000 1.000 643 T CA -0.405 61.655 62.100 -0.067 0.000 0.977 643 T CB 1.537 70.375 68.868 -0.050 0.000 0.979 643 T HN 0.546 nan 8.240 nan 0.000 0.446 644 L N 4.647 125.859 121.223 -0.019 0.000 2.313 644 L HA 0.341 4.681 4.340 -0.001 0.000 0.282 644 L C 0.498 177.368 176.870 -0.002 0.000 1.092 644 L CA 0.076 54.922 54.840 0.010 0.000 0.831 644 L CB -0.130 41.961 42.059 0.053 0.000 1.159 644 L HN 0.616 nan 8.230 nan 0.000 0.442 645 I N 2.163 122.731 120.570 -0.004 0.000 2.729 645 I HA 0.168 4.337 4.170 -0.001 0.000 0.256 645 I C 0.780 176.897 176.117 -0.001 0.000 1.115 645 I CA 0.854 62.151 61.300 -0.005 0.000 1.446 645 I CB -0.648 37.348 38.000 -0.007 0.000 1.176 645 I HN 0.762 nan 8.210 nan 0.000 0.446 646 S N 0.289 115.989 115.700 -0.001 0.000 2.607 646 S HA 0.629 5.098 4.470 -0.001 0.000 0.273 646 S C -0.859 173.744 174.600 0.005 0.000 1.148 646 S CA -0.702 57.499 58.200 0.001 0.000 0.833 646 S CB 3.191 66.389 63.200 -0.004 0.000 1.130 646 S HN 0.217 nan 8.310 nan 0.000 0.470 647 E N 0.247 120.452 120.200 0.009 0.000 2.294 647 E HA 0.376 4.726 4.350 -0.001 0.000 0.272 647 E C -2.354 174.248 176.600 0.003 0.000 0.896 647 E CA -0.296 56.116 56.400 0.019 0.000 0.802 647 E CB 1.551 31.281 29.700 0.050 0.000 1.267 647 E HN 0.594 nan 8.360 nan 0.000 0.406 648 D N 5.211 125.607 120.400 -0.008 0.000 2.461 648 D HA 0.322 4.961 4.640 -0.001 0.000 0.240 648 D C -0.885 175.371 176.300 -0.074 0.000 1.094 648 D CA -0.383 53.597 54.000 -0.034 0.000 0.868 648 D CB 0.611 41.396 40.800 -0.025 0.000 1.062 648 D HN 0.432 nan 8.370 nan 0.000 0.530 649 I N 3.639 124.156 120.570 -0.088 0.000 2.325 649 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 649 I C 0.745 176.731 176.117 -0.219 0.000 1.019 649 I CA -0.297 60.925 61.300 -0.131 0.000 1.302 649 I CB 0.850 38.802 38.000 -0.080 0.000 1.401 649 I HN 0.069 nan 8.210 nan 0.000 0.485 650 K N 3.107 123.286 120.400 -0.368 0.000 2.316 650 K HA 0.471 4.790 4.320 -0.001 0.000 0.234 650 K C 0.873 177.204 176.600 -0.447 0.000 1.054 650 K CA -0.746 55.254 56.287 -0.478 0.000 0.879 650 K CB 1.489 33.513 32.500 -0.794 0.000 1.252 650 K HN 0.363 nan 8.250 nan 0.000 0.471 651 S N 0.160 115.603 115.700 -0.428 0.000 2.365 651 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 651 S C 1.618 176.086 174.600 -0.220 0.000 1.039 651 S CA 1.837 59.887 58.200 -0.250 0.000 1.033 651 S CB -0.296 62.839 63.200 -0.108 0.000 0.887 651 S HN 0.664 nan 8.310 nan 0.000 0.447 652 Y N -0.455 119.703 120.300 -0.236 0.000 2.445 652 Y HA 0.559 5.109 4.550 -0.001 0.000 0.247 652 Y C 0.266 175.878 175.900 -0.481 0.000 1.129 652 Y CA -1.381 56.507 58.100 -0.353 0.000 1.251 652 Y CB -0.244 38.035 38.460 -0.301 0.000 1.176 652 Y HN 0.361 nan 8.280 nan 0.000 0.522 653 Y N -2.186 117.848 120.300 -0.444 0.000 2.689 653 Y HA 0.810 5.359 4.550 -0.001 0.000 0.333 653 Y C -1.287 174.533 175.900 -0.133 0.000 1.208 653 Y CA -1.781 56.154 58.100 -0.276 0.000 1.055 653 Y CB 1.285 39.739 38.460 -0.010 0.000 1.304 653 Y HN -0.189 nan 8.280 nan 0.000 0.455 654 T N 2.094 116.721 114.554 0.121 0.000 2.881 654 T HA 0.603 4.952 4.350 -0.001 0.000 0.290 654 T C -1.397 173.443 174.700 0.232 0.000 1.000 654 T CA -0.698 61.447 62.100 0.074 0.000 0.978 654 T CB 1.709 70.603 68.868 0.043 0.000 0.997 654 T HN 0.613 nan 8.240 nan 0.000 0.443 655 V N 4.198 124.194 119.914 0.136 0.000 2.417 655 V HA 0.586 4.705 4.120 -0.001 0.000 0.291 655 V C -0.019 176.044 176.094 -0.051 0.000 1.024 655 V CA -0.834 61.476 62.300 0.017 0.000 0.861 655 V CB 1.520 33.378 31.823 0.058 0.000 0.985 655 V HN 0.713 nan 8.190 nan 0.000 0.436 656 R N 3.243 123.673 120.500 -0.117 0.000 2.686 656 R HA 0.567 4.906 4.340 -0.001 0.000 0.286 656 R C -0.953 175.283 176.300 -0.108 0.000 0.969 656 R CA -0.770 55.286 56.100 -0.073 0.000 0.898 656 R CB 2.409 32.679 30.300 -0.050 0.000 1.183 656 R HN 0.662 nan 8.270 nan 0.000 0.456 657 Q N 2.450 122.213 119.800 -0.063 0.000 2.278 657 Q HA 0.432 4.772 4.340 -0.001 0.000 0.257 657 Q C -0.840 175.143 176.000 -0.029 0.000 0.928 657 Q CA -0.336 55.439 55.803 -0.047 0.000 0.932 657 Q CB 1.538 30.258 28.738 -0.029 0.000 1.221 657 Q HN 0.316 nan 8.270 nan 0.000 0.434 658 L N 1.601 122.811 121.223 -0.022 0.000 2.354 658 L HA 0.496 4.836 4.340 -0.001 0.000 0.269 658 L C -0.354 176.502 176.870 -0.024 0.000 1.005 658 L CA -0.704 54.115 54.840 -0.035 0.000 0.819 658 L CB 2.090 44.112 42.059 -0.062 0.000 1.311 658 L HN 0.567 nan 8.230 nan 0.000 0.423 659 E N 2.497 122.677 120.200 -0.034 0.000 2.113 659 E HA 0.388 4.737 4.350 -0.001 0.000 0.273 659 E C -1.576 175.009 176.600 -0.024 0.000 0.924 659 E CA -0.832 55.564 56.400 -0.007 0.000 0.764 659 E CB 1.672 31.372 29.700 0.001 0.000 1.104 659 E HN 0.328 nan 8.360 nan 0.000 0.406 660 L N 4.613 125.862 121.223 0.043 0.000 2.287 660 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 660 L C -0.846 176.136 176.870 0.186 0.000 1.022 660 L CA -0.157 54.731 54.840 0.080 0.000 0.814 660 L CB 1.458 43.630 42.059 0.189 0.000 1.217 660 L HN 0.603 nan 8.230 nan 0.000 0.420 661 E N 3.942 124.164 120.200 0.036 0.000 2.176 661 E HA 0.230 4.580 4.350 -0.001 0.000 0.267 661 E C -0.990 175.444 176.600 -0.278 0.000 0.893 661 E CA -0.758 55.617 56.400 -0.041 0.000 0.761 661 E CB 1.074 30.757 29.700 -0.029 0.000 1.133 661 E HN 0.612 nan 8.360 nan 0.000 0.409 662 N N 5.366 123.709 118.700 -0.594 0.000 2.401 662 N HA 0.053 4.793 4.740 -0.001 0.000 0.255 662 N C 0.697 176.023 175.510 -0.307 0.000 1.110 662 N CA 0.133 52.754 53.050 -0.715 0.000 0.949 662 N CB 0.717 38.494 38.487 -1.184 0.000 1.110 662 N HN 0.685 nan 8.380 nan 0.000 0.490 663 L N 2.418 123.514 121.223 -0.212 0.000 2.291 663 L HA -0.090 4.249 4.340 -0.001 0.000 0.214 663 L C 1.820 178.635 176.870 -0.091 0.000 1.120 663 L CA 0.825 55.596 54.840 -0.116 0.000 0.799 663 L CB -0.233 41.777 42.059 -0.083 0.000 0.925 663 L HN 0.503 nan 8.230 nan 0.000 0.446 664 T N -1.553 112.935 114.554 -0.111 0.000 2.770 664 T HA -0.130 4.219 4.350 -0.001 0.000 0.263 664 T C 1.879 176.555 174.700 -0.041 0.000 1.039 664 T CA 1.883 63.944 62.100 -0.065 0.000 1.142 664 T CB -0.252 68.580 68.868 -0.059 0.000 0.868 664 T HN 0.489 nan 8.240 nan 0.000 0.435 665 T N -0.914 113.610 114.554 -0.049 0.000 3.037 665 T HA 0.176 4.525 4.350 -0.001 0.000 0.251 665 T C 1.036 175.746 174.700 0.016 0.000 1.079 665 T CA 0.224 62.329 62.100 0.008 0.000 1.067 665 T CB -0.139 68.769 68.868 0.066 0.000 0.948 665 T HN 0.422 nan 8.240 nan 0.000 0.496 666 Q N 0.047 119.836 119.800 -0.017 0.000 2.324 666 Q HA -0.187 4.152 4.340 -0.001 0.000 0.200 666 Q C 0.027 176.055 176.000 0.046 0.000 0.645 666 Q CA 1.147 56.950 55.803 -0.000 0.000 1.377 666 Q CB -1.530 27.213 28.738 0.009 0.000 1.486 666 Q HN 0.844 nan 8.270 nan 0.000 0.796 667 E N 1.490 121.751 120.200 0.101 0.000 2.373 667 E HA 0.231 4.580 4.350 -0.001 0.000 0.267 667 E C -0.054 176.729 176.600 0.306 0.000 1.032 667 E CA 0.765 57.303 56.400 0.231 0.000 0.889 667 E CB 0.750 30.681 29.700 0.385 0.000 0.984 667 E HN 0.211 nan 8.360 nan 0.000 0.425 668 T N 1.973 116.693 114.554 0.276 0.000 2.908 668 T HA 0.665 5.015 4.350 -0.001 0.000 0.290 668 T C -0.308 174.537 174.700 0.241 0.000 1.034 668 T CA -0.994 61.265 62.100 0.265 0.000 1.010 668 T CB 1.568 70.514 68.868 0.130 0.000 1.068 668 T HN 0.478 nan 8.240 nan 0.000 0.481 669 R N 0.545 121.186 120.500 0.236 0.000 2.725 669 R HA 0.435 4.775 4.340 -0.001 0.000 0.277 669 R C -0.922 175.425 176.300 0.078 0.000 0.987 669 R CA -0.871 55.287 56.100 0.098 0.000 0.901 669 R CB 2.334 32.626 30.300 -0.013 0.000 1.207 669 R HN 0.773 nan 8.270 nan 0.000 0.463 670 E N 3.489 123.710 120.200 0.034 0.000 2.194 670 E HA 0.175 4.525 4.350 -0.001 0.000 0.284 670 E C -0.616 175.996 176.600 0.020 0.000 1.035 670 E CA -0.318 56.096 56.400 0.024 0.000 0.836 670 E CB 0.687 30.395 29.700 0.013 0.000 1.070 670 E HN 0.294 nan 8.360 nan 0.000 0.401 671 I N 5.900 126.499 120.570 0.048 0.000 2.378 671 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 671 I C -0.007 176.146 176.117 0.061 0.000 0.992 671 I CA -0.764 60.593 61.300 0.095 0.000 1.154 671 I CB 1.234 39.369 38.000 0.225 0.000 1.315 671 I HN 0.489 nan 8.210 nan 0.000 0.448 672 L N 5.774 127.022 121.223 0.041 0.000 2.275 672 L HA 0.370 4.710 4.340 -0.001 0.000 0.288 672 L C 0.172 176.965 176.870 -0.128 0.000 1.046 672 L CA -0.362 54.405 54.840 -0.121 0.000 0.805 672 L CB 0.860 42.848 42.059 -0.118 0.000 1.193 672 L HN 0.518 nan 8.230 nan 0.000 0.426 673 H N 4.353 123.183 119.070 -0.400 0.000 2.551 673 H HA 0.352 4.908 4.556 -0.001 0.000 0.321 673 H C -1.524 173.563 175.328 -0.401 0.000 1.028 673 H CA -0.625 55.271 56.048 -0.255 0.000 1.215 673 H CB 0.976 30.603 29.762 -0.226 0.000 1.414 673 H HN 0.364 nan 8.280 nan 0.000 0.480 674 F N 4.581 124.422 119.950 -0.181 0.000 2.361 674 F HA 0.151 4.677 4.527 -0.001 0.000 0.364 674 F C 0.255 176.145 175.800 0.150 0.000 1.117 674 F CA -0.740 57.273 58.000 0.022 0.000 1.071 674 F CB 0.692 39.605 39.000 -0.145 0.000 1.188 674 F HN 0.563 nan 8.300 nan 0.000 0.464 675 H N 3.889 123.102 119.070 0.239 0.000 2.718 675 H HA 0.217 4.772 4.556 -0.001 0.000 0.295 675 H C -1.551 173.856 175.328 0.131 0.000 1.051 675 H CA -1.470 54.608 56.048 0.049 0.000 1.260 675 H CB 0.100 29.827 29.762 -0.059 0.000 1.403 675 H HN 0.562 nan 8.280 nan 0.000 0.488 676 Y N 4.376 124.614 120.300 -0.102 0.000 2.486 676 Y HA 0.119 4.669 4.550 -0.001 0.000 0.348 676 Y C 1.245 177.061 175.900 -0.139 0.000 1.000 676 Y CA 0.499 58.365 58.100 -0.390 0.000 1.253 676 Y CB 0.796 38.741 38.460 -0.859 0.000 1.140 676 Y HN 0.697 nan 8.280 nan 0.000 0.526 677 T N -1.507 112.814 114.554 -0.389 0.000 3.060 677 T HA 0.003 4.353 4.350 -0.001 0.000 0.249 677 T C 0.782 175.432 174.700 -0.084 0.000 1.079 677 T CA 0.608 62.536 62.100 -0.287 0.000 1.013 677 T CB -0.240 68.397 68.868 -0.386 0.000 0.975 677 T HN 0.621 nan 8.240 nan 0.000 0.518 678 T N -1.592 112.910 114.554 -0.087 0.000 3.316 678 T HA 0.324 4.673 4.350 -0.001 0.000 0.253 678 T C -0.978 173.921 174.700 0.331 0.000 0.995 678 T CA -0.806 61.338 62.100 0.073 0.000 1.031 678 T CB -0.480 68.376 68.868 -0.019 0.000 1.125 678 T HN 0.366 nan 8.240 nan 0.000 0.539 679 W N 3.626 125.032 121.300 0.178 0.000 2.413 679 W HA 0.500 5.159 4.660 -0.001 0.000 0.308 679 W C -3.180 173.342 176.519 0.005 0.000 0.997 679 W CA -3.380 54.011 57.345 0.076 0.000 1.447 679 W CB 1.394 30.866 29.460 0.020 0.000 1.263 679 W HN 0.147 nan 8.180 nan 0.000 0.416 680 P HA 0.027 nan 4.420 nan 0.000 0.272 680 P C 0.053 177.411 177.300 0.098 0.000 1.223 680 P CA 0.290 63.493 63.100 0.172 0.000 0.784 680 P CB 0.815 32.599 31.700 0.140 0.000 0.923 681 D N 2.556 122.974 120.400 0.029 0.000 2.493 681 D HA -0.110 4.529 4.640 -0.001 0.000 0.240 681 D C -0.003 176.334 176.300 0.060 0.000 1.142 681 D CA -0.039 53.908 54.000 -0.088 0.000 0.872 681 D CB -0.166 40.621 40.800 -0.021 0.000 1.173 681 D HN 0.378 nan 8.370 nan 0.000 0.467 682 F N -0.049 119.877 119.950 -0.041 0.000 3.006 682 F HA -0.183 4.343 4.527 -0.001 0.000 0.289 682 F C 1.212 177.016 175.800 0.005 0.000 0.772 682 F CA 1.074 59.057 58.000 -0.028 0.000 1.162 682 F CB -1.559 37.422 39.000 -0.031 0.000 1.382 682 F HN 0.671 nan 8.300 nan 0.000 0.406 683 G N -0.693 108.201 108.800 0.155 0.000 3.075 683 G HA2 0.779 4.738 3.960 -0.001 0.000 0.253 683 G HA3 0.779 4.738 3.960 -0.001 0.000 0.253 683 G C -0.551 174.438 174.900 0.149 0.000 1.353 683 G CA -0.088 45.096 45.100 0.139 0.000 1.051 683 G HN 0.664 nan 8.290 nan 0.000 0.553 684 V N -3.154 116.695 119.914 -0.108 0.000 3.046 684 V HA 0.771 4.890 4.120 -0.001 0.000 0.316 684 V C -2.769 172.727 176.094 -0.997 0.000 1.104 684 V CA -2.555 59.363 62.300 -0.636 0.000 1.006 684 V CB 1.658 33.084 31.823 -0.662 0.000 1.058 684 V HN 0.523 nan 8.190 nan 0.000 0.440 685 P HA 0.118 nan 4.420 nan 0.000 0.271 685 P C 0.867 177.860 177.300 -0.511 0.000 1.233 685 P CA -0.028 62.378 63.100 -1.156 0.000 0.789 685 P CB 0.497 31.370 31.700 -1.379 0.000 0.951 686 E N 0.700 120.796 120.200 -0.174 0.000 2.130 686 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 686 E C 0.005 176.546 176.600 -0.099 0.000 0.998 686 E CA 1.576 57.915 56.400 -0.103 0.000 0.806 686 E CB 0.068 29.731 29.700 -0.061 0.000 0.738 686 E HN 0.529 nan 8.360 nan 0.000 0.459 687 S N -2.789 112.862 115.700 -0.081 0.000 2.578 687 S HA 0.277 4.747 4.470 -0.001 0.000 0.272 687 S C -2.642 172.023 174.600 0.108 0.000 1.145 687 S CA -0.983 57.220 58.200 0.004 0.000 0.835 687 S CB 1.661 64.821 63.200 -0.067 0.000 1.104 687 S HN -0.258 nan 8.310 nan 0.000 0.458 688 P HA -0.014 nan 4.420 nan 0.000 0.215 688 P C 1.679 178.934 177.300 -0.076 0.000 1.153 688 P CA 2.270 65.276 63.100 -0.156 0.000 0.853 688 P CB -0.180 31.308 31.700 -0.354 0.000 0.788 689 A N 0.141 122.900 122.820 -0.101 0.000 1.877 689 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 689 A C 2.440 179.955 177.584 -0.116 0.000 1.186 689 A CA 2.547 54.518 52.037 -0.111 0.000 0.620 689 A CB -1.681 17.268 19.000 -0.085 0.000 0.822 689 A HN 0.349 nan 8.150 nan 0.000 0.443 690 S N -1.297 114.276 115.700 -0.212 0.000 2.383 690 S HA -0.150 4.319 4.470 -0.001 0.000 0.227 690 S C 1.868 176.449 174.600 -0.032 0.000 1.026 690 S CA 1.364 59.264 58.200 -0.500 0.000 0.981 690 S CB -0.723 61.774 63.200 -1.172 0.000 0.818 690 S HN 0.558 nan 8.310 nan 0.000 0.472 691 F N 2.456 122.324 119.950 -0.136 0.000 2.075 691 F HA 0.071 4.598 4.527 -0.001 0.000 0.297 691 F C 1.959 177.678 175.800 -0.136 0.000 1.113 691 F CA 1.435 59.349 58.000 -0.144 0.000 1.218 691 F CB -0.420 38.514 39.000 -0.110 0.000 0.984 691 F HN 0.155 nan 8.300 nan 0.000 0.472 692 L N 0.106 121.177 121.223 -0.253 0.000 2.046 692 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 692 L C 2.113 178.487 176.870 -0.826 0.000 1.077 692 L CA 1.774 56.182 54.840 -0.721 0.000 0.747 692 L CB -0.981 40.720 42.059 -0.597 0.000 0.896 692 L HN 0.176 nan 8.230 nan 0.000 0.432 693 N N -0.272 118.254 118.700 -0.291 0.000 2.104 693 N HA -0.249 4.491 4.740 -0.001 0.000 0.190 693 N C 1.633 177.095 175.510 -0.081 0.000 1.024 693 N CA 1.437 54.471 53.050 -0.025 0.000 0.853 693 N CB -0.275 38.366 38.487 0.256 0.000 1.008 693 N HN 0.204 nan 8.380 nan 0.000 0.424 694 F N 0.941 120.717 119.950 -0.290 0.000 2.102 694 F HA -0.082 4.444 4.527 -0.001 0.000 0.298 694 F C 1.975 177.526 175.800 -0.415 0.000 1.105 694 F CA 0.828 58.530 58.000 -0.497 0.000 1.239 694 F CB -0.541 38.299 39.000 -0.266 0.000 0.991 694 F HN 0.028 nan 8.300 nan 0.000 0.474 695 L N -0.268 120.628 121.223 -0.546 0.000 2.042 695 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 695 L C 2.045 178.680 176.870 -0.392 0.000 1.076 695 L CA 1.907 56.394 54.840 -0.589 0.000 0.749 695 L CB -1.237 40.316 42.059 -0.843 0.000 0.893 695 L HN 0.111 nan 8.230 nan 0.000 0.432 696 F N 0.039 119.822 119.950 -0.279 0.000 2.234 696 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 696 F C 2.494 178.174 175.800 -0.199 0.000 1.087 696 F CA 1.237 59.123 58.000 -0.191 0.000 1.340 696 F CB -1.132 37.794 39.000 -0.123 0.000 1.031 696 F HN 0.125 nan 8.300 nan 0.000 0.500 697 K N 0.824 121.175 120.400 -0.082 0.000 2.032 697 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 697 K C 1.982 178.355 176.600 -0.377 0.000 1.048 697 K CA 1.412 57.618 56.287 -0.135 0.000 0.927 697 K CB -0.642 31.785 32.500 -0.122 0.000 0.712 697 K HN 0.082 nan 8.250 nan 0.000 0.441 698 V N 1.004 120.467 119.914 -0.753 0.000 2.295 698 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 698 V C 2.368 178.200 176.094 -0.438 0.000 1.049 698 V CA 2.110 63.787 62.300 -1.037 0.000 1.024 698 V CB -0.524 30.758 31.823 -0.903 0.000 0.648 698 V HN 0.319 nan 8.190 nan 0.000 0.447 699 R N 0.035 120.402 120.500 -0.222 0.000 2.096 699 R HA -0.219 4.121 4.340 -0.001 0.000 0.240 699 R C 2.301 178.577 176.300 -0.041 0.000 1.139 699 R CA 1.995 58.051 56.100 -0.073 0.000 0.952 699 R CB -0.391 29.923 30.300 0.023 0.000 0.854 699 R HN 0.616 nan 8.270 nan 0.000 0.436 700 E N 0.240 120.422 120.200 -0.030 0.000 2.268 700 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 700 E C 1.901 178.521 176.600 0.033 0.000 0.995 700 E CA 1.325 57.730 56.400 0.009 0.000 0.836 700 E CB 0.048 29.767 29.700 0.032 0.000 0.763 700 E HN 0.343 nan 8.360 nan 0.000 0.491 701 S N -0.780 114.937 115.700 0.029 0.000 2.522 701 S HA 0.043 4.513 4.470 -0.001 0.000 0.227 701 S C 1.724 176.388 174.600 0.108 0.000 0.986 701 S CA 0.582 58.851 58.200 0.115 0.000 0.929 701 S CB 0.195 63.561 63.200 0.276 0.000 0.769 701 S HN 0.365 nan 8.310 nan 0.000 0.529 702 G N 0.451 109.298 108.800 0.077 0.000 2.179 702 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 702 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 702 G C 0.921 175.929 174.900 0.179 0.000 0.977 702 G CA 0.482 45.656 45.100 0.123 0.000 0.641 702 G HN 0.601 nan 8.290 nan 0.000 0.533 703 S N -0.299 115.459 115.700 0.097 0.000 2.447 703 S HA 0.114 4.584 4.470 -0.001 0.000 0.233 703 S C 2.063 176.715 174.600 0.085 0.000 1.006 703 S CA 1.164 59.408 58.200 0.072 0.000 0.957 703 S CB -0.102 63.154 63.200 0.093 0.000 0.773 703 S HN 0.529 nan 8.310 nan 0.000 0.507 704 L N 0.611 121.869 121.223 0.057 0.000 2.567 704 L HA 0.221 4.561 4.340 -0.001 0.000 0.225 704 L C 1.083 177.956 176.870 0.005 0.000 1.119 704 L CA -0.149 54.701 54.840 0.017 0.000 0.871 704 L CB -0.154 41.903 42.059 -0.004 0.000 1.036 704 L HN 0.128 nan 8.230 nan 0.000 0.459 705 S N 0.655 116.390 115.700 0.059 0.000 2.572 705 S HA 0.145 4.614 4.470 -0.001 0.000 0.279 705 S C -1.442 173.130 174.600 -0.046 0.000 1.341 705 S CA -1.065 57.134 58.200 -0.001 0.000 1.043 705 S CB 1.050 64.245 63.200 -0.008 0.000 0.887 705 S HN -0.045 nan 8.310 nan 0.000 0.516 706 P HA -0.051 nan 4.420 nan 0.000 0.230 706 P C 0.910 178.138 177.300 -0.120 0.000 1.158 706 P CA 0.673 63.721 63.100 -0.087 0.000 0.769 706 P CB -0.068 31.587 31.700 -0.076 0.000 0.807 707 E N -1.539 118.537 120.200 -0.206 0.000 2.204 707 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 707 E C 0.523 176.912 176.600 -0.351 0.000 0.989 707 E CA 0.827 57.042 56.400 -0.310 0.000 0.824 707 E CB -0.601 28.845 29.700 -0.423 0.000 0.756 707 E HN 0.367 nan 8.360 nan 0.000 0.477 708 H N 0.537 119.582 119.070 -0.043 0.000 2.559 708 H HA 0.408 4.963 4.556 -0.001 0.000 0.343 708 H C 0.676 175.969 175.328 -0.059 0.000 1.209 708 H CA -0.264 55.755 56.048 -0.049 0.000 1.287 708 H CB 0.837 30.579 29.762 -0.034 0.000 1.650 708 H HN 0.149 nan 8.280 nan 0.000 0.567 709 G N 0.853 109.699 108.800 0.078 0.000 2.699 709 G HA2 0.124 4.083 3.960 -0.001 0.000 0.246 709 G HA3 0.124 4.083 3.960 -0.001 0.000 0.246 709 G C -2.270 172.630 174.900 0.001 0.000 1.219 709 G CA -0.783 44.320 45.100 0.006 0.000 0.866 709 G HN 0.370 nan 8.290 nan 0.000 0.572 710 P HA 0.087 nan 4.420 nan 0.000 0.268 710 P C 0.392 177.684 177.300 -0.014 0.000 1.205 710 P CA -0.298 62.773 63.100 -0.047 0.000 0.771 710 P CB 1.034 32.695 31.700 -0.065 0.000 0.858 711 V N 4.239 124.163 119.914 0.018 0.000 2.901 711 V HA -0.028 4.092 4.120 -0.001 0.000 0.307 711 V C -0.067 176.068 176.094 0.069 0.000 1.084 711 V CA 0.188 62.528 62.300 0.066 0.000 1.184 711 V CB 0.688 32.587 31.823 0.126 0.000 0.941 711 V HN 0.205 nan 8.190 nan 0.000 0.493 712 V N 7.306 127.241 119.914 0.036 0.000 2.383 712 V HA 0.379 4.498 4.120 -0.001 0.000 0.275 712 V C -0.078 176.053 176.094 0.062 0.000 1.036 712 V CA -0.349 61.954 62.300 0.006 0.000 0.889 712 V CB 1.387 33.133 31.823 -0.128 0.000 0.985 712 V HN 0.664 nan 8.190 nan 0.000 0.459 713 V N 5.843 125.788 119.914 0.051 0.000 2.448 713 V HA 0.611 4.730 4.120 -0.001 0.000 0.295 713 V C -0.431 175.674 176.094 0.018 0.000 1.025 713 V CA -0.574 61.706 62.300 -0.032 0.000 0.859 713 V CB 1.505 33.292 31.823 -0.060 0.000 0.988 713 V HN 1.164 nan 8.190 nan 0.000 0.431 714 H N 2.257 121.276 119.070 -0.086 0.000 2.980 714 H HA 0.845 5.400 4.556 -0.001 0.000 0.367 714 H C -0.186 175.062 175.328 -0.133 0.000 1.206 714 H CA -0.437 55.555 56.048 -0.094 0.000 1.126 714 H CB 1.525 31.243 29.762 -0.072 0.000 1.838 714 H HN 0.702 nan 8.280 nan 0.000 0.552 715 C N 0.042 119.298 119.300 -0.072 0.000 4.131 715 C HA 0.598 5.058 4.460 -0.001 0.000 0.187 715 C C 2.015 177.057 174.990 0.087 0.000 3.211 715 C CA 0.199 59.140 59.018 -0.129 0.000 1.865 715 C CB 0.848 28.410 27.740 -0.296 0.000 3.975 715 C HN 0.833 nan 8.230 nan 0.000 0.468 716 S N 0.329 116.041 115.700 0.020 0.000 2.341 716 S HA 0.159 4.628 4.470 -0.001 0.000 0.216 716 S C 1.889 176.607 174.600 0.197 0.000 1.034 716 S CA 1.430 59.702 58.200 0.121 0.000 0.964 716 S CB -0.717 62.571 63.200 0.147 0.000 0.882 716 S HN 0.983 nan 8.310 nan 0.000 0.469 717 A N -0.394 122.526 122.820 0.168 0.000 2.095 717 A HA 0.500 4.820 4.320 -0.001 0.000 0.212 717 A C 1.579 179.196 177.584 0.054 0.000 1.162 717 A CA 0.962 53.117 52.037 0.197 0.000 0.753 717 A CB -0.802 18.219 19.000 0.034 0.000 0.840 717 A HN 1.384 nan 8.150 nan 0.000 0.468 718 G N -0.294 108.497 108.800 -0.016 0.000 2.182 718 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 718 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 718 G C 0.615 175.475 174.900 -0.068 0.000 1.042 718 G CA 0.850 45.927 45.100 -0.038 0.000 0.775 718 G HN 1.354 nan 8.290 nan 0.000 0.501 719 I N -4.940 115.567 120.570 -0.105 0.000 4.399 719 I HA 0.478 4.648 4.170 -0.001 0.000 0.301 719 I C 1.933 177.979 176.117 -0.118 0.000 1.198 719 I CA 0.887 62.134 61.300 -0.089 0.000 1.315 719 I CB -0.347 37.618 38.000 -0.059 0.000 1.452 719 I HN 0.058 nan 8.210 nan 0.000 0.457 720 G N 1.705 110.376 108.800 -0.214 0.000 2.551 720 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.214 720 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.214 720 G C 1.648 176.370 174.900 -0.297 0.000 1.250 720 G CA 0.554 45.503 45.100 -0.251 0.000 0.825 720 G HN 0.213 nan 8.290 nan 0.000 0.549 721 R N 0.416 120.595 120.500 -0.534 0.000 2.075 721 R HA 0.022 4.362 4.340 -0.001 0.000 0.232 721 R C 3.031 178.994 176.300 -0.563 0.000 1.126 721 R CA 1.374 56.911 56.100 -0.938 0.000 0.963 721 R CB -0.387 28.963 30.300 -1.584 0.000 0.858 721 R HN 0.284 nan 8.270 nan 0.000 0.435 722 S N 0.081 115.565 115.700 -0.359 0.000 2.359 722 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 722 S C 2.051 176.626 174.600 -0.041 0.000 1.035 722 S CA 1.429 59.528 58.200 -0.169 0.000 1.018 722 S CB -0.518 62.598 63.200 -0.139 0.000 0.876 722 S HN 0.638 nan 8.310 nan 0.000 0.448 723 G N 1.086 109.853 108.800 -0.055 0.000 2.422 723 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 723 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 723 G C 1.448 176.382 174.900 0.057 0.000 1.146 723 G CA 1.484 46.586 45.100 0.002 0.000 0.769 723 G HN 0.498 nan 8.290 nan 0.000 0.547 724 T N 0.671 115.277 114.554 0.086 0.000 2.708 724 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 724 T C 1.918 176.794 174.700 0.293 0.000 1.037 724 T CA 1.113 63.327 62.100 0.189 0.000 1.146 724 T CB -0.295 68.758 68.868 0.308 0.000 0.865 724 T HN 0.272 nan 8.240 nan 0.000 0.435 725 F N 1.482 121.592 119.950 0.266 0.000 2.075 725 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 725 F C 2.432 178.317 175.800 0.142 0.000 1.113 725 F CA 1.044 59.286 58.000 0.404 0.000 1.218 725 F CB -0.693 38.486 39.000 0.298 0.000 0.984 725 F HN 0.149 nan 8.300 nan 0.000 0.472 726 C N 0.245 119.572 119.300 0.044 0.000 2.425 726 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 726 C C 2.640 177.500 174.990 -0.217 0.000 1.280 726 C CA 0.762 59.542 59.018 -0.396 0.000 1.744 726 C CB -1.487 25.858 27.740 -0.658 0.000 1.989 726 C HN 0.658 nan 8.230 nan 0.000 0.491 727 L N 1.939 123.133 121.223 -0.049 0.000 2.017 727 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 727 L C 2.597 179.489 176.870 0.038 0.000 1.073 727 L CA 2.371 57.227 54.840 0.027 0.000 0.745 727 L CB -0.879 41.222 42.059 0.070 0.000 0.894 727 L HN 0.270 nan 8.230 nan 0.000 0.432 728 A N -0.858 121.982 122.820 0.034 0.000 1.877 728 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 728 A C 2.081 179.677 177.584 0.020 0.000 1.186 728 A CA 1.871 53.941 52.037 0.054 0.000 0.620 728 A CB -1.052 18.029 19.000 0.135 0.000 0.822 728 A HN 0.581 nan 8.150 nan 0.000 0.443 729 D N -1.026 119.318 120.400 -0.093 0.000 2.092 729 D HA -0.128 4.511 4.640 -0.001 0.000 0.193 729 D C 1.966 178.305 176.300 0.065 0.000 0.994 729 D CA 2.135 56.086 54.000 -0.082 0.000 0.828 729 D CB -0.277 40.404 40.800 -0.200 0.000 0.963 729 D HN 0.331 nan 8.370 nan 0.000 0.450 730 T N -0.899 113.724 114.554 0.115 0.000 2.720 730 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 730 T C 2.195 176.963 174.700 0.113 0.000 1.037 730 T CA 1.373 63.565 62.100 0.154 0.000 1.144 730 T CB -0.674 68.305 68.868 0.185 0.000 0.864 730 T HN 0.308 nan 8.240 nan 0.000 0.444 731 C N 0.735 120.097 119.300 0.103 0.000 2.435 731 C HA 0.116 4.575 4.460 -0.001 0.000 0.279 731 C C 2.682 177.743 174.990 0.118 0.000 1.321 731 C CA 0.205 59.291 59.018 0.113 0.000 1.752 731 C CB -1.376 26.439 27.740 0.126 0.000 1.959 731 C HN 0.516 nan 8.230 nan 0.000 0.500 732 L N 0.121 121.410 121.223 0.111 0.000 2.027 732 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 732 L C 2.547 179.482 176.870 0.108 0.000 1.074 732 L CA 1.374 56.287 54.840 0.121 0.000 0.745 732 L CB -0.569 41.567 42.059 0.129 0.000 0.898 732 L HN 0.350 nan 8.230 nan 0.000 0.433 733 L N -0.544 120.734 121.223 0.091 0.000 2.081 733 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 733 L C 2.468 179.380 176.870 0.070 0.000 1.080 733 L CA 1.330 56.214 54.840 0.073 0.000 0.754 733 L CB -0.406 41.692 42.059 0.064 0.000 0.893 733 L HN 0.294 nan 8.230 nan 0.000 0.433 734 L N -1.440 119.830 121.223 0.080 0.000 2.109 734 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 734 L C 2.574 179.489 176.870 0.074 0.000 1.086 734 L CA 1.032 55.915 54.840 0.073 0.000 0.760 734 L CB -0.284 41.822 42.059 0.079 0.000 0.910 734 L HN 0.273 nan 8.230 nan 0.000 0.437 735 M N -0.629 119.028 119.600 0.094 0.000 2.229 735 M HA -0.213 4.266 4.480 -0.001 0.000 0.264 735 M C 1.661 178.015 176.300 0.090 0.000 1.063 735 M CA 1.598 56.959 55.300 0.102 0.000 1.114 735 M CB -0.336 32.356 32.600 0.154 0.000 1.387 735 M HN 0.196 nan 8.290 nan 0.000 0.420 736 D N 0.563 121.015 120.400 0.085 0.000 2.120 736 D HA -0.146 4.493 4.640 -0.001 0.000 0.202 736 D C 1.833 178.161 176.300 0.045 0.000 0.972 736 D CA 1.179 55.220 54.000 0.067 0.000 0.837 736 D CB 0.144 40.980 40.800 0.061 0.000 0.989 736 D HN 0.217 nan 8.370 nan 0.000 0.469 737 K N 0.029 120.454 120.400 0.042 0.000 2.217 737 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 737 K C 0.553 177.168 176.600 0.026 0.000 1.051 737 K CA 0.661 56.966 56.287 0.030 0.000 0.952 737 K CB 0.085 32.602 32.500 0.029 0.000 0.736 737 K HN -0.053 nan 8.250 nan 0.000 0.453 738 R N 0.730 121.248 120.500 0.031 0.000 2.532 738 R HA 0.175 4.514 4.340 -0.001 0.000 0.272 738 R C 0.712 177.020 176.300 0.014 0.000 1.032 738 R CA -0.368 55.745 56.100 0.023 0.000 1.089 738 R CB 0.821 31.137 30.300 0.026 0.000 1.098 738 R HN 0.059 nan 8.270 nan 0.000 0.526 739 K N 0.323 120.727 120.400 0.007 0.000 2.097 739 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 739 K C 0.107 176.699 176.600 -0.013 0.000 1.049 739 K CA 1.291 57.577 56.287 -0.001 0.000 0.933 739 K CB 0.225 32.724 32.500 -0.002 0.000 0.717 739 K HN 0.405 nan 8.250 nan 0.000 0.442 740 D N -0.856 119.536 120.400 -0.014 0.000 2.440 740 D HA 0.146 4.786 4.640 -0.001 0.000 0.252 740 D C -2.262 174.018 176.300 -0.033 0.000 1.180 740 D CA -2.187 51.794 54.000 -0.033 0.000 0.894 740 D CB 1.808 42.593 40.800 -0.025 0.000 1.111 740 D HN -0.157 nan 8.370 nan 0.000 0.544 741 P HA -0.097 nan 4.420 nan 0.000 0.217 741 P C 1.151 178.429 177.300 -0.037 0.000 1.148 741 P CA 0.858 63.922 63.100 -0.061 0.000 0.828 741 P CB 0.382 31.960 31.700 -0.204 0.000 0.783 742 S N -0.658 114.999 115.700 -0.071 0.000 2.515 742 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 742 S C 1.877 176.488 174.600 0.018 0.000 0.987 742 S CA 1.237 59.427 58.200 -0.016 0.000 0.936 742 S CB -0.914 62.263 63.200 -0.038 0.000 0.766 742 S HN 0.329 nan 8.310 nan 0.000 0.528 743 S N 0.771 116.478 115.700 0.011 0.000 2.522 743 S HA 0.071 4.540 4.470 -0.001 0.000 0.227 743 S C 0.613 175.235 174.600 0.036 0.000 0.986 743 S CA -0.166 58.046 58.200 0.020 0.000 0.929 743 S CB -0.406 62.801 63.200 0.013 0.000 0.769 743 S HN 0.173 nan 8.310 nan 0.000 0.529 744 V N 3.544 123.491 119.914 0.054 0.000 2.415 744 V HA 0.223 4.343 4.120 -0.001 0.000 0.267 744 V C 0.025 176.159 176.094 0.066 0.000 1.042 744 V CA -0.257 62.086 62.300 0.071 0.000 1.000 744 V CB 0.489 32.371 31.823 0.098 0.000 1.015 744 V HN 0.372 nan 8.190 nan 0.000 0.478 745 D N 5.140 125.567 120.400 0.045 0.000 2.456 745 D HA 0.267 4.907 4.640 -0.001 0.000 0.219 745 D C 1.140 177.453 176.300 0.021 0.000 1.126 745 D CA -0.314 53.696 54.000 0.018 0.000 0.890 745 D CB 1.041 41.850 40.800 0.015 0.000 1.025 745 D HN 0.443 nan 8.370 nan 0.000 0.511 746 I N 2.698 123.263 120.570 -0.007 0.000 2.335 746 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 746 I C 2.461 178.603 176.117 0.041 0.000 1.129 746 I CA 0.655 61.967 61.300 0.020 0.000 1.402 746 I CB -0.149 37.842 38.000 -0.015 0.000 1.069 746 I HN 0.359 nan 8.210 nan 0.000 0.424 747 K N 2.143 122.554 120.400 0.018 0.000 2.002 747 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 747 K C 1.991 178.624 176.600 0.055 0.000 1.048 747 K CA 1.641 57.953 56.287 0.042 0.000 0.930 747 K CB -0.104 32.407 32.500 0.017 0.000 0.714 747 K HN 0.276 nan 8.250 nan 0.000 0.438 748 K N 0.344 120.771 120.400 0.045 0.000 2.063 748 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 748 K C 2.135 178.784 176.600 0.082 0.000 1.048 748 K CA 1.563 57.884 56.287 0.056 0.000 0.928 748 K CB -0.113 32.415 32.500 0.048 0.000 0.713 748 K HN -0.006 nan 8.250 nan 0.000 0.442 749 V N 1.437 121.403 119.914 0.087 0.000 2.358 749 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 749 V C 2.165 178.338 176.094 0.131 0.000 1.047 749 V CA 1.279 63.645 62.300 0.111 0.000 1.035 749 V CB -0.384 31.502 31.823 0.105 0.000 0.658 749 V HN 0.247 nan 8.190 nan 0.000 0.452 750 L N -0.278 121.017 121.223 0.120 0.000 2.046 750 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 750 L C 2.198 179.155 176.870 0.145 0.000 1.077 750 L CA 1.812 56.733 54.840 0.135 0.000 0.747 750 L CB -0.612 41.529 42.059 0.135 0.000 0.896 750 L HN 0.193 nan 8.230 nan 0.000 0.432 751 L N -0.667 120.629 121.223 0.121 0.000 2.042 751 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 751 L C 2.580 179.540 176.870 0.149 0.000 1.076 751 L CA 1.577 56.487 54.840 0.116 0.000 0.749 751 L CB -0.581 41.525 42.059 0.078 0.000 0.893 751 L HN 0.345 nan 8.230 nan 0.000 0.432 752 E N 0.438 120.734 120.200 0.160 0.000 2.070 752 E HA -0.266 4.084 4.350 -0.001 0.000 0.197 752 E C 2.244 179.050 176.600 0.344 0.000 1.004 752 E CA 1.769 58.297 56.400 0.212 0.000 0.805 752 E CB -0.170 29.654 29.700 0.208 0.000 0.744 752 E HN 0.295 nan 8.360 nan 0.000 0.451 753 M N -0.340 119.460 119.600 0.333 0.000 2.108 753 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 753 M C 2.375 178.930 176.300 0.425 0.000 1.066 753 M CA 1.541 57.085 55.300 0.406 0.000 1.107 753 M CB -0.268 32.474 32.600 0.237 0.000 1.356 753 M HN 0.047 nan 8.290 nan 0.000 0.406 754 R N 0.266 120.947 120.500 0.301 0.000 2.293 754 R HA -0.116 4.224 4.340 -0.001 0.000 0.219 754 R C 1.793 178.348 176.300 0.424 0.000 1.091 754 R CA 0.891 57.173 56.100 0.304 0.000 1.004 754 R CB -0.140 30.292 30.300 0.219 0.000 0.865 754 R HN 0.374 nan 8.270 nan 0.000 0.469 755 K N -0.791 119.797 120.400 0.313 0.000 2.362 755 K HA -0.083 4.236 4.320 -0.001 0.000 0.200 755 K C 0.903 177.630 176.600 0.212 0.000 1.046 755 K CA 1.028 57.436 56.287 0.202 0.000 0.952 755 K CB 0.167 32.559 32.500 -0.180 0.000 0.753 755 K HN 0.133 nan 8.250 nan 0.000 0.466 756 F N -0.375 119.856 119.950 0.469 0.000 2.653 756 F HA 0.227 4.754 4.527 -0.000 0.000 0.288 756 F C 0.716 176.616 175.800 0.167 0.000 1.121 756 F CA -0.283 57.914 58.000 0.329 0.000 1.384 756 F CB 0.628 39.742 39.000 0.190 0.000 1.115 756 F HN -0.239 nan 8.300 nan 0.000 0.599 757 R N 1.124 121.771 120.500 0.246 0.000 2.566 757 R HA 0.396 4.735 4.340 -0.001 0.000 0.271 757 R C -0.726 175.477 176.300 -0.163 0.000 1.071 757 R CA -0.745 55.233 56.100 -0.204 0.000 0.915 757 R CB 1.449 31.700 30.300 -0.082 0.000 1.228 757 R HN 0.103 nan 8.270 nan 0.000 0.449 758 M N 2.118 121.433 119.600 -0.475 0.000 2.252 758 M HA 0.322 4.801 4.480 -0.001 0.000 0.333 758 M C 0.847 177.135 176.300 -0.020 0.000 1.111 758 M CA 1.404 56.637 55.300 -0.111 0.000 1.140 758 M CB 0.599 33.120 32.600 -0.132 0.000 1.538 758 M HN 0.833 nan 8.290 nan 0.000 0.448 759 G N 2.400 111.232 108.800 0.052 0.000 2.153 759 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.252 759 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.252 759 G C -0.097 174.848 174.900 0.075 0.000 0.994 759 G CA 0.147 45.284 45.100 0.061 0.000 0.698 759 G HN 0.782 nan 8.290 nan 0.000 0.521 760 L N 0.591 121.863 121.223 0.081 0.000 2.513 760 L HA 0.387 4.727 4.340 -0.001 0.000 0.272 760 L C 1.389 178.331 176.870 0.121 0.000 1.187 760 L CA -0.005 54.880 54.840 0.075 0.000 0.895 760 L CB 0.141 42.252 42.059 0.087 0.000 1.147 760 L HN 0.350 nan 8.230 nan 0.000 0.483 761 I N 3.104 123.721 120.570 0.079 0.000 8.311 761 I HA -0.242 3.928 4.170 -0.001 0.000 0.126 761 I C 0.553 176.761 176.117 0.153 0.000 1.853 761 I CA 0.134 61.488 61.300 0.091 0.000 2.041 761 I CB -0.327 37.754 38.000 0.135 0.000 3.804 761 I HN 0.819 nan 8.210 nan 0.000 0.170 762 Q N 2.961 122.785 119.800 0.040 0.000 2.352 762 Q HA 0.151 4.491 4.340 -0.001 0.000 0.212 762 Q C 0.785 176.823 176.000 0.063 0.000 0.888 762 Q CA 1.295 57.184 55.803 0.144 0.000 0.934 762 Q CB 1.038 29.835 28.738 0.099 0.000 1.093 762 Q HN 0.877 nan 8.270 nan 0.000 0.523 763 T N -5.108 109.273 114.554 -0.287 0.000 2.896 763 T HA 0.658 5.007 4.350 -0.001 0.000 0.297 763 T C 0.766 174.959 174.700 -0.845 0.000 1.108 763 T CA -0.175 61.669 62.100 -0.427 0.000 1.004 763 T CB 1.701 70.514 68.868 -0.093 0.000 1.159 763 T HN -0.102 nan 8.240 nan 0.000 0.499 764 A N 1.000 123.446 122.820 -0.623 0.000 1.972 764 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 764 A C 1.857 179.315 177.584 -0.211 0.000 1.169 764 A CA 1.763 53.624 52.037 -0.293 0.000 0.635 764 A CB -1.006 18.043 19.000 0.081 0.000 0.810 764 A HN 0.886 nan 8.150 nan 0.000 0.446 765 D N -0.450 119.840 120.400 -0.183 0.000 2.144 765 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 765 D C 2.175 178.377 176.300 -0.164 0.000 0.984 765 D CA 1.315 55.206 54.000 -0.180 0.000 0.834 765 D CB -0.343 40.395 40.800 -0.103 0.000 0.955 765 D HN 0.619 nan 8.370 nan 0.000 0.465 766 Q N -0.212 119.502 119.800 -0.144 0.000 2.084 766 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 766 Q C 2.196 178.164 176.000 -0.054 0.000 0.978 766 Q CA 0.563 56.324 55.803 -0.070 0.000 0.844 766 Q CB -0.093 28.617 28.738 -0.047 0.000 0.898 766 Q HN 0.184 nan 8.270 nan 0.000 0.426 767 L N 1.078 122.224 121.223 -0.129 0.000 1.989 767 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 767 L C 2.413 179.194 176.870 -0.149 0.000 1.071 767 L CA 1.871 56.688 54.840 -0.038 0.000 0.749 767 L CB -0.444 41.666 42.059 0.084 0.000 0.890 767 L HN 0.067 nan 8.230 nan 0.000 0.431 768 R N -1.429 118.764 120.500 -0.511 0.000 2.091 768 R HA -0.258 4.082 4.340 -0.001 0.000 0.238 768 R C 2.398 178.507 176.300 -0.318 0.000 1.136 768 R CA 2.073 57.551 56.100 -1.037 0.000 0.959 768 R CB -0.641 28.708 30.300 -1.585 0.000 0.856 768 R HN 0.462 nan 8.270 nan 0.000 0.437 769 F N 1.369 121.124 119.950 -0.324 0.000 2.146 769 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 769 F C 2.557 178.198 175.800 -0.266 0.000 1.096 769 F CA 1.814 59.644 58.000 -0.284 0.000 1.275 769 F CB -0.296 38.494 39.000 -0.350 0.000 1.008 769 F HN 0.153 nan 8.300 nan 0.000 0.480 770 S N -0.398 115.274 115.700 -0.046 0.000 2.368 770 S HA -0.300 4.169 4.470 -0.001 0.000 0.225 770 S C 2.099 176.697 174.600 -0.002 0.000 1.030 770 S CA 1.255 59.411 58.200 -0.073 0.000 0.999 770 S CB -1.523 61.700 63.200 0.039 0.000 0.844 770 S HN 0.527 nan 8.310 nan 0.000 0.459 771 Y N 2.015 122.290 120.300 -0.042 0.000 2.128 771 Y HA -0.019 4.530 4.550 -0.001 0.000 0.284 771 Y C 2.268 178.140 175.900 -0.047 0.000 1.154 771 Y CA 0.991 59.148 58.100 0.096 0.000 1.149 771 Y CB -0.997 37.691 38.460 0.380 0.000 0.976 771 Y HN 0.335 nan 8.280 nan 0.000 0.505 772 L N 0.278 121.388 121.223 -0.189 0.000 2.017 772 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 772 L C 2.463 179.003 176.870 -0.550 0.000 1.073 772 L CA 2.261 56.756 54.840 -0.576 0.000 0.745 772 L CB -1.408 40.308 42.059 -0.572 0.000 0.894 772 L HN 0.211 nan 8.230 nan 0.000 0.432 773 A N -1.590 120.852 122.820 -0.630 0.000 1.969 773 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 773 A C 2.268 179.724 177.584 -0.214 0.000 1.169 773 A CA 1.745 53.486 52.037 -0.493 0.000 0.635 773 A CB -0.902 17.714 19.000 -0.639 0.000 0.810 773 A HN 0.299 nan 8.150 nan 0.000 0.445 774 V N 0.081 119.916 119.914 -0.132 0.000 2.307 774 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 774 V C 2.410 178.498 176.094 -0.009 0.000 1.045 774 V CA 1.982 64.286 62.300 0.007 0.000 1.024 774 V CB -0.643 31.257 31.823 0.129 0.000 0.651 774 V HN 0.573 nan 8.190 nan 0.000 0.449 775 I N -0.282 120.213 120.570 -0.124 0.000 2.163 775 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 775 I C 2.666 178.665 176.117 -0.197 0.000 1.085 775 I CA 1.469 62.682 61.300 -0.145 0.000 1.347 775 I CB -0.418 37.371 38.000 -0.351 0.000 1.044 775 I HN 0.298 nan 8.210 nan 0.000 0.408 776 E N 0.771 120.831 120.200 -0.234 0.000 2.072 776 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 776 E C 2.296 178.850 176.600 -0.077 0.000 0.985 776 E CA 1.391 57.675 56.400 -0.193 0.000 0.801 776 E CB -0.579 28.988 29.700 -0.220 0.000 0.750 776 E HN 0.569 nan 8.360 nan 0.000 0.452 777 G N 1.199 109.985 108.800 -0.022 0.000 2.418 777 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 777 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 777 G C 1.724 176.725 174.900 0.169 0.000 1.158 777 G CA 1.166 46.360 45.100 0.156 0.000 0.771 777 G HN 0.383 nan 8.290 nan 0.000 0.545 778 A N 0.526 123.381 122.820 0.060 0.000 1.968 778 A HA 0.098 4.418 4.320 -0.001 0.000 0.217 778 A C 2.266 179.728 177.584 -0.203 0.000 1.169 778 A CA 1.739 53.815 52.037 0.065 0.000 0.638 778 A CB -0.266 18.894 19.000 0.266 0.000 0.812 778 A HN 0.366 nan 8.150 nan 0.000 0.446 779 K N -1.569 118.534 120.400 -0.494 0.000 2.057 779 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 779 K C 1.721 178.206 176.600 -0.193 0.000 1.049 779 K CA 1.606 57.542 56.287 -0.585 0.000 0.931 779 K CB -0.299 31.913 32.500 -0.481 0.000 0.714 779 K HN 0.489 nan 8.250 nan 0.000 0.440 780 F N 1.885 121.735 119.950 -0.168 0.000 2.084 780 F HA -0.144 4.383 4.527 -0.001 0.000 0.296 780 F C 2.073 177.802 175.800 -0.118 0.000 1.111 780 F CA 1.362 59.303 58.000 -0.099 0.000 1.224 780 F CB -0.188 38.810 39.000 -0.004 0.000 0.991 780 F HN -0.058 nan 8.300 nan 0.000 0.471 781 I N -1.389 119.224 120.570 0.071 0.000 2.202 781 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 781 I C 1.324 177.410 176.117 -0.051 0.000 1.091 781 I CA 1.409 62.691 61.300 -0.031 0.000 1.368 781 I CB -0.639 37.369 38.000 0.013 0.000 1.058 781 I HN 0.024 nan 8.210 nan 0.000 0.410 782 M N 2.212 121.813 119.600 0.003 0.000 3.652 782 M HA 0.399 4.879 4.480 -0.001 0.000 0.208 782 M C -0.147 176.151 176.300 -0.004 0.000 1.307 782 M CA 0.006 55.332 55.300 0.042 0.000 1.524 782 M CB 0.704 33.416 32.600 0.186 0.000 1.067 782 M HN 0.485 nan 8.290 nan 0.000 0.590 783 G N 0.157 108.899 108.800 -0.097 0.000 3.391 783 G HA2 0.210 4.169 3.960 -0.001 0.000 0.257 783 G HA3 0.210 4.169 3.960 -0.001 0.000 0.257 783 G C -0.258 174.511 174.900 -0.217 0.000 3.853 783 G CA -0.325 44.699 45.100 -0.128 0.000 0.453 783 G HN 0.542 nan 8.290 nan 0.000 0.287 784 D N 0.372 120.662 120.400 -0.182 0.000 3.324 784 D HA -0.310 4.329 4.640 -0.001 0.000 0.183 784 D C 1.130 177.246 176.300 -0.307 0.000 1.646 784 D CA 3.099 56.978 54.000 -0.202 0.000 2.139 784 D CB -1.073 39.627 40.800 -0.166 0.000 1.346 784 D HN 1.656 nan 8.370 nan 0.000 0.405 785 S N 0.000 115.372 115.700 -0.546 0.000 2.498 785 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 785 S CA 0.000 57.653 58.200 -0.912 0.000 1.107 785 S CB 0.000 62.862 63.200 -0.563 0.000 0.593 785 S HN 0.000 nan 8.310 nan 0.000 0.517