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 1lqf_1_D DATA FIRST_RESID 497 DATA SEQUENCE KLEFMEMEKE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY DATA SEQUENCE RDVSPFDHSR IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW DATA SEQUENCE EMVWEQKSRG VVMLNRVMEK GSLKCAQYWP QKEEKEMIFE DTNLKLTLIS DATA SEQUENCE EDIKSYYTVR QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF DATA SEQUENCE KVRESGSLSP EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI DATA SEQUENCE KKVLLEMRKF RMGLIQTADQ LRFSYLAVIE GAKFIMG 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 0.000 176.614 176.600 0.024 0.000 0.988 497 K CA 0.000 56.291 56.287 0.007 0.000 0.838 497 K CB 0.000 32.509 32.500 0.015 0.000 1.064 498 L N 2.049 123.301 121.223 0.048 0.000 3.289 498 L HA 0.248 4.587 4.340 -0.002 0.000 0.291 498 L C 0.067 177.001 176.870 0.106 0.000 1.279 498 L CA 0.395 55.285 54.840 0.085 0.000 1.025 498 L CB 0.176 42.273 42.059 0.062 0.000 1.413 498 L HN 0.632 nan 8.230 nan 0.000 0.593 499 E N -0.694 119.567 120.200 0.102 0.000 2.463 499 E HA -0.167 4.182 4.350 -0.002 0.000 0.201 499 E C 1.246 177.932 176.600 0.143 0.000 1.045 499 E CA 0.851 57.308 56.400 0.095 0.000 0.872 499 E CB -0.011 29.736 29.700 0.079 0.000 0.797 499 E HN 0.505 nan 8.360 nan 0.000 0.538 500 F N 0.933 120.877 119.950 -0.010 0.000 2.037 500 F HA -0.176 4.351 4.527 -0.001 0.000 0.291 500 F C 2.658 178.455 175.800 -0.005 0.000 1.137 500 F CA 1.958 59.947 58.000 -0.017 0.000 1.178 500 F CB -0.908 38.069 39.000 -0.039 0.000 0.995 500 F HN 0.149 nan 8.300 nan 0.000 0.472 501 M N -0.081 119.545 119.600 0.043 0.000 2.192 501 M HA -0.255 4.224 4.480 -0.002 0.000 0.256 501 M C 1.892 178.129 176.300 -0.104 0.000 1.076 501 M CA 2.672 57.931 55.300 -0.069 0.000 1.075 501 M CB -1.737 30.878 32.600 0.025 0.000 1.368 501 M HN 0.443 nan 8.290 nan 0.000 0.406 502 E N 0.976 121.148 120.200 -0.048 0.000 1.998 502 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 502 E C 2.016 178.590 176.600 -0.045 0.000 1.003 502 E CA 2.401 58.785 56.400 -0.026 0.000 0.829 502 E CB -0.659 29.049 29.700 0.013 0.000 0.777 502 E HN 0.850 nan 8.360 nan 0.000 0.460 503 M N -0.508 119.065 119.600 -0.045 0.000 2.703 503 M HA -0.073 4.406 4.480 -0.002 0.000 0.253 503 M C 1.007 177.286 176.300 -0.035 0.000 1.060 503 M CA 1.720 57.018 55.300 -0.004 0.000 1.059 503 M CB -0.262 32.341 32.600 0.005 0.000 1.399 503 M HN 0.051 nan 8.290 nan 0.000 0.526 504 E N 1.122 121.209 120.200 -0.187 0.000 2.307 504 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 504 E C 1.882 178.476 176.600 -0.010 0.000 0.975 504 E CA 0.354 56.647 56.400 -0.179 0.000 0.878 504 E CB 0.048 29.504 29.700 -0.407 0.000 0.845 504 E HN 0.636 nan 8.360 nan 0.000 0.488 505 K N 1.830 122.212 120.400 -0.029 0.000 2.026 505 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 505 K C 2.100 178.710 176.600 0.016 0.000 1.048 505 K CA 1.644 57.928 56.287 -0.005 0.000 0.929 505 K CB 0.095 32.585 32.500 -0.017 0.000 0.713 505 K HN -0.091 nan 8.250 nan 0.000 0.439 506 E N 0.064 120.286 120.200 0.037 0.000 2.118 506 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 506 E C 1.718 178.312 176.600 -0.010 0.000 0.992 506 E CA 1.490 57.906 56.400 0.027 0.000 0.804 506 E CB -0.346 29.419 29.700 0.109 0.000 0.741 506 E HN 0.423 nan 8.360 nan 0.000 0.458 507 F N 1.172 121.111 119.950 -0.018 0.000 2.128 507 F HA -0.067 4.459 4.527 -0.002 0.000 0.295 507 F C 2.220 177.966 175.800 -0.090 0.000 1.100 507 F CA 1.565 59.528 58.000 -0.061 0.000 1.260 507 F CB -0.226 38.885 39.000 0.186 0.000 1.009 507 F HN 0.020 nan 8.300 nan 0.000 0.476 508 E N 0.474 120.803 120.200 0.216 0.000 2.114 508 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 508 E C 2.021 178.565 176.600 -0.095 0.000 1.008 508 E CA 1.757 58.217 56.400 0.099 0.000 0.810 508 E CB -0.252 29.495 29.700 0.079 0.000 0.739 508 E HN 0.532 nan 8.360 nan 0.000 0.456 509 Q N -0.029 119.679 119.800 -0.153 0.000 2.020 509 Q HA -0.063 4.276 4.340 -0.002 0.000 0.198 509 Q C 2.640 178.420 176.000 -0.366 0.000 0.974 509 Q CA 0.971 56.647 55.803 -0.211 0.000 0.829 509 Q CB -0.496 28.137 28.738 -0.175 0.000 0.894 509 Q HN 0.414 nan 8.270 nan 0.000 0.433 510 I N 1.355 121.580 120.570 -0.574 0.000 2.236 510 I HA -0.300 3.869 4.170 -0.002 0.000 0.249 510 I C 1.897 177.444 176.117 -0.949 0.000 1.102 510 I CA 1.318 62.067 61.300 -0.918 0.000 1.365 510 I CB -0.320 36.761 38.000 -1.532 0.000 1.051 510 I HN 0.129 nan 8.210 nan 0.000 0.420 511 D N 0.978 120.948 120.400 -0.718 0.000 2.077 511 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 511 D C 2.212 178.395 176.300 -0.195 0.000 0.986 511 D CA 1.260 55.047 54.000 -0.355 0.000 0.829 511 D CB 0.019 40.692 40.800 -0.211 0.000 0.983 511 D HN 0.160 nan 8.370 nan 0.000 0.453 512 K N 0.039 120.340 120.400 -0.164 0.000 2.020 512 K HA -0.120 4.199 4.320 -0.002 0.000 0.212 512 K C 1.992 178.522 176.600 -0.118 0.000 1.050 512 K CA 1.656 57.881 56.287 -0.102 0.000 0.929 512 K CB -0.328 32.120 32.500 -0.087 0.000 0.714 512 K HN 0.165 nan 8.250 nan 0.000 0.443 513 S N 0.061 115.656 115.700 -0.174 0.000 2.607 513 S HA 0.069 4.538 4.470 -0.002 0.000 0.224 513 S C 1.192 175.688 174.600 -0.173 0.000 0.969 513 S CA 0.279 58.384 58.200 -0.160 0.000 0.927 513 S CB -0.152 62.943 63.200 -0.175 0.000 0.772 513 S HN 0.447 nan 8.310 nan 0.000 0.533 514 G N 1.416 110.097 108.800 -0.197 0.000 2.421 514 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.300 514 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.300 514 G C 0.533 175.326 174.900 -0.178 0.000 0.974 514 G CA 0.520 45.535 45.100 -0.142 0.000 1.062 514 G HN 0.636 nan 8.290 nan 0.000 0.514 515 S N -1.463 114.015 115.700 -0.370 0.000 2.607 515 S HA 0.067 4.536 4.470 -0.002 0.000 0.224 515 S C 1.787 176.258 174.600 -0.215 0.000 0.969 515 S CA 0.715 58.743 58.200 -0.287 0.000 0.927 515 S CB -0.160 62.835 63.200 -0.341 0.000 0.772 515 S HN 0.692 nan 8.310 nan 0.000 0.533 516 W N 2.378 123.617 121.300 -0.101 0.000 2.298 516 W HA -0.287 4.372 4.660 -0.002 0.000 0.328 516 W C 2.771 179.297 176.519 0.013 0.000 1.259 516 W CA 0.948 58.251 57.345 -0.071 0.000 1.251 516 W CB -0.673 28.730 29.460 -0.095 0.000 1.161 516 W HN 0.304 nan 8.180 nan 0.000 0.466 517 A N 0.480 123.467 122.820 0.278 0.000 1.948 517 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 517 A C 1.968 179.666 177.584 0.190 0.000 1.177 517 A CA 2.647 54.815 52.037 0.219 0.000 0.636 517 A CB -1.320 17.766 19.000 0.144 0.000 0.815 517 A HN 0.306 nan 8.150 nan 0.000 0.449 518 A N -0.038 122.849 122.820 0.112 0.000 1.855 518 A HA -0.059 4.260 4.320 -0.002 0.000 0.215 518 A C 2.130 179.764 177.584 0.084 0.000 1.191 518 A CA 1.470 53.544 52.037 0.061 0.000 0.613 518 A CB -0.616 18.385 19.000 0.001 0.000 0.829 518 A HN 0.494 nan 8.150 nan 0.000 0.442 519 I N -1.937 118.695 120.570 0.103 0.000 2.127 519 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 519 I C 2.508 178.752 176.117 0.210 0.000 1.075 519 I CA 2.010 63.388 61.300 0.131 0.000 1.334 519 I CB -0.536 37.549 38.000 0.142 0.000 1.040 519 I HN 0.517 nan 8.210 nan 0.000 0.405 520 Y N 1.888 122.271 120.300 0.138 0.000 2.128 520 Y HA -0.371 4.178 4.550 -0.002 0.000 0.284 520 Y C 2.697 178.657 175.900 0.101 0.000 1.154 520 Y CA 2.213 60.390 58.100 0.129 0.000 1.149 520 Y CB -0.587 37.951 38.460 0.130 0.000 0.976 520 Y HN 0.193 nan 8.280 nan 0.000 0.505 521 Q N 0.704 120.552 119.800 0.080 0.000 2.135 521 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 521 Q C 1.645 177.620 176.000 -0.040 0.000 0.981 521 Q CA 2.402 58.181 55.803 -0.040 0.000 0.856 521 Q CB -0.603 28.145 28.738 0.017 0.000 0.902 521 Q HN 0.542 nan 8.270 nan 0.000 0.425 522 D N -0.554 119.855 120.400 0.015 0.000 2.117 522 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 522 D C 1.890 178.212 176.300 0.037 0.000 0.982 522 D CA 1.120 55.146 54.000 0.045 0.000 0.828 522 D CB -0.110 40.721 40.800 0.051 0.000 0.967 522 D HN 0.308 nan 8.370 nan 0.000 0.464 523 I N 1.425 122.000 120.570 0.009 0.000 2.163 523 I HA -0.248 3.921 4.170 -0.002 0.000 0.243 523 I C 2.508 178.584 176.117 -0.067 0.000 1.085 523 I CA 1.144 62.444 61.300 0.001 0.000 1.347 523 I CB -0.134 37.893 38.000 0.044 0.000 1.044 523 I HN -0.088 nan 8.210 nan 0.000 0.408 524 R N -0.792 119.589 120.500 -0.198 0.000 2.091 524 R HA -0.243 4.096 4.340 -0.002 0.000 0.238 524 R C 2.331 178.609 176.300 -0.035 0.000 1.136 524 R CA 1.888 57.880 56.100 -0.179 0.000 0.959 524 R CB -0.988 29.138 30.300 -0.289 0.000 0.856 524 R HN 0.460 nan 8.270 nan 0.000 0.437 525 H N 1.049 120.061 119.070 -0.096 0.000 2.363 525 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 525 H C 1.555 176.850 175.328 -0.054 0.000 1.074 525 H CA 1.549 57.560 56.048 -0.062 0.000 1.354 525 H CB 0.156 29.889 29.762 -0.049 0.000 1.397 525 H HN 0.244 nan 8.280 nan 0.000 0.516 526 E N 0.217 120.399 120.200 -0.030 0.000 2.285 526 E HA 0.092 4.441 4.350 -0.002 0.000 0.194 526 E C 0.718 177.264 176.600 -0.091 0.000 0.997 526 E CA 0.229 56.583 56.400 -0.078 0.000 0.845 526 E CB 0.087 29.786 29.700 -0.001 0.000 0.782 526 E HN 0.485 nan 8.360 nan 0.000 0.491 527 A N 1.607 124.387 122.820 -0.065 0.000 2.587 527 A HA 0.022 4.342 4.320 -0.002 0.000 0.233 527 A C 0.423 177.932 177.584 -0.125 0.000 1.049 527 A CA 0.104 52.114 52.037 -0.045 0.000 0.754 527 A CB 0.280 19.281 19.000 0.000 0.000 0.977 527 A HN 0.038 nan 8.150 nan 0.000 0.509 528 S N 0.516 116.128 115.700 -0.146 0.000 2.579 528 S HA 0.316 4.785 4.470 -0.002 0.000 0.275 528 S C -0.102 174.193 174.600 -0.509 0.000 1.345 528 S CA 0.087 58.030 58.200 -0.429 0.000 1.031 528 S CB 0.634 63.560 63.200 -0.457 0.000 0.892 528 S HN 0.737 nan 8.310 nan 0.000 0.529 529 D N 1.062 120.964 120.400 -0.830 0.000 2.358 529 D HA 0.426 5.065 4.640 -0.002 0.000 0.253 529 D C -1.289 174.553 176.300 -0.763 0.000 1.288 529 D CA -0.349 53.305 54.000 -0.577 0.000 0.950 529 D CB 0.084 40.715 40.800 -0.282 0.000 1.197 529 D HN 0.242 nan 8.370 nan 0.000 0.550 530 F N 2.653 122.226 119.950 -0.629 0.000 2.497 530 F HA 0.599 5.125 4.527 -0.001 0.000 0.331 530 F C -1.493 174.178 175.800 -0.214 0.000 1.060 530 F CA -1.947 55.742 58.000 -0.519 0.000 0.989 530 F CB 1.103 39.655 39.000 -0.747 0.000 1.245 530 F HN 0.105 nan 8.300 nan 0.000 0.486 531 P HA 0.116 nan 4.420 nan 0.000 0.275 531 P C -0.870 176.602 177.300 0.287 0.000 1.228 531 P CA -0.300 62.912 63.100 0.186 0.000 0.786 531 P CB 1.022 32.794 31.700 0.120 0.000 0.927 532 C N 3.436 122.889 119.300 0.254 0.000 2.808 532 C HA 0.254 4.713 4.460 -0.002 0.000 0.261 532 C C 2.050 177.120 174.990 0.133 0.000 1.574 532 C CA -0.590 58.570 59.018 0.237 0.000 1.611 532 C CB -0.931 26.954 27.740 0.241 0.000 2.726 532 C HN 0.608 nan 8.230 nan 0.000 0.528 533 R N 1.029 121.593 120.500 0.106 0.000 2.103 533 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 533 R C 2.031 178.338 176.300 0.011 0.000 1.132 533 R CA 1.412 57.544 56.100 0.053 0.000 0.925 533 R CB -0.989 29.340 30.300 0.048 0.000 0.842 533 R HN 0.472 nan 8.270 nan 0.000 0.430 534 V N 1.755 121.681 119.914 0.020 0.000 2.370 534 V HA -0.299 3.821 4.120 -0.002 0.000 0.252 534 V C 2.617 178.570 176.094 -0.235 0.000 1.068 534 V CA 2.063 64.333 62.300 -0.049 0.000 1.061 534 V CB -1.055 30.800 31.823 0.054 0.000 0.656 534 V HN 0.442 nan 8.190 nan 0.000 0.455 535 A N -0.903 121.836 122.820 -0.135 0.000 2.019 535 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 535 A C 2.114 179.566 177.584 -0.220 0.000 1.164 535 A CA 1.421 53.306 52.037 -0.254 0.000 0.644 535 A CB -0.282 18.771 19.000 0.089 0.000 0.805 535 A HN 0.423 nan 8.150 nan 0.000 0.449 536 K N -0.557 119.777 120.400 -0.109 0.000 2.404 536 K HA 0.217 4.536 4.320 -0.002 0.000 0.194 536 K C -0.224 176.330 176.600 -0.077 0.000 1.023 536 K CA -0.203 56.044 56.287 -0.065 0.000 1.094 536 K CB -0.284 32.210 32.500 -0.010 0.000 0.841 536 K HN 0.300 nan 8.250 nan 0.000 0.523 537 L N 1.369 122.519 121.223 -0.121 0.000 2.467 537 L HA 0.056 4.395 4.340 -0.002 0.000 0.270 537 L C -1.248 175.570 176.870 -0.086 0.000 1.205 537 L CA -1.360 53.424 54.840 -0.094 0.000 0.828 537 L CB -0.146 41.848 42.059 -0.108 0.000 1.101 537 L HN -0.082 nan 8.230 nan 0.000 0.479 538 P HA -0.157 nan 4.420 nan 0.000 0.217 538 P C 1.039 178.318 177.300 -0.034 0.000 1.150 538 P CA 1.413 64.492 63.100 -0.034 0.000 0.832 538 P CB 0.103 31.792 31.700 -0.019 0.000 0.787 539 K N -1.051 119.326 120.400 -0.039 0.000 2.280 539 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 539 K C 0.974 177.557 176.600 -0.030 0.000 1.047 539 K CA 1.180 57.453 56.287 -0.024 0.000 0.942 539 K CB -0.664 31.824 32.500 -0.020 0.000 0.739 539 K HN 0.119 nan 8.250 nan 0.000 0.457 540 N N 1.221 119.864 118.700 -0.095 0.000 2.230 540 N HA 0.026 4.765 4.740 -0.002 0.000 0.202 540 N C 0.896 176.361 175.510 -0.076 0.000 1.119 540 N CA 0.200 53.166 53.050 -0.141 0.000 0.851 540 N CB 0.628 38.811 38.487 -0.507 0.000 0.990 540 N HN 0.288 nan 8.380 nan 0.000 0.497 541 K N 1.583 121.958 120.400 -0.042 0.000 2.097 541 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 541 K C 1.052 177.660 176.600 0.013 0.000 1.049 541 K CA 1.205 57.483 56.287 -0.015 0.000 0.933 541 K CB 0.018 32.511 32.500 -0.010 0.000 0.717 541 K HN 0.425 nan 8.250 nan 0.000 0.442 542 N N -0.847 117.870 118.700 0.029 0.000 2.313 542 N HA 0.017 4.756 4.740 -0.002 0.000 0.207 542 N C 0.826 176.378 175.510 0.070 0.000 1.141 542 N CA -0.286 52.787 53.050 0.037 0.000 0.830 542 N CB 0.397 38.904 38.487 0.033 0.000 1.008 542 N HN 0.050 nan 8.380 nan 0.000 0.481 543 R N -0.306 120.264 120.500 0.115 0.000 2.307 543 R HA 0.159 4.498 4.340 -0.002 0.000 0.200 543 R C -0.341 176.064 176.300 0.175 0.000 0.893 543 R CA -0.101 56.111 56.100 0.188 0.000 1.042 543 R CB 0.170 30.671 30.300 0.335 0.000 1.059 543 R HN 0.181 nan 8.270 nan 0.000 0.530 544 N N 2.214 121.001 118.700 0.146 0.000 2.500 544 N HA 0.091 4.830 4.740 -0.002 0.000 0.236 544 N C 0.459 175.994 175.510 0.041 0.000 1.022 544 N CA 0.024 53.152 53.050 0.130 0.000 0.935 544 N CB 1.375 39.953 38.487 0.151 0.000 1.147 544 N HN 0.081 nan 8.380 nan 0.000 0.512 545 R N 1.789 122.287 120.500 -0.004 0.000 2.185 545 R HA -0.153 4.186 4.340 -0.002 0.000 0.247 545 R C -0.470 175.544 176.300 -0.477 0.000 1.159 545 R CA 1.658 57.629 56.100 -0.214 0.000 0.988 545 R CB 0.145 30.345 30.300 -0.166 0.000 0.871 545 R HN 0.495 nan 8.270 nan 0.000 0.458 546 Y N -1.935 118.388 120.300 0.038 0.000 2.504 546 Y HA 0.309 4.858 4.550 -0.002 0.000 0.344 546 Y C 0.528 176.454 175.900 0.044 0.000 1.023 546 Y CA -1.090 57.034 58.100 0.041 0.000 1.020 546 Y CB 1.605 40.091 38.460 0.042 0.000 1.282 546 Y HN -0.279 nan 8.280 nan 0.000 0.454 547 R N 0.369 120.982 120.500 0.188 0.000 2.115 547 R HA -0.085 4.254 4.340 -0.002 0.000 0.226 547 R C 0.549 176.920 176.300 0.119 0.000 1.100 547 R CA 1.545 57.718 56.100 0.122 0.000 0.980 547 R CB 0.018 30.370 30.300 0.087 0.000 0.875 547 R HN 0.743 nan 8.270 nan 0.000 0.445 548 D N 0.202 120.683 120.400 0.135 0.000 2.349 548 D HA -0.018 4.621 4.640 -0.002 0.000 0.224 548 D C 0.187 176.538 176.300 0.084 0.000 1.029 548 D CA 0.256 54.316 54.000 0.100 0.000 0.879 548 D CB 0.249 41.102 40.800 0.089 0.000 0.906 548 D HN -0.076 nan 8.370 nan 0.000 0.528 549 V N 0.628 120.603 119.914 0.101 0.000 2.349 549 V HA 0.452 4.571 4.120 -0.002 0.000 0.284 549 V C -0.363 175.775 176.094 0.073 0.000 1.014 549 V CA -0.499 61.836 62.300 0.059 0.000 0.826 549 V CB 1.410 33.254 31.823 0.034 0.000 1.009 549 V HN 0.027 nan 8.190 nan 0.000 0.431 550 S N 5.677 121.395 115.700 0.031 0.000 2.579 550 S HA 0.669 5.138 4.470 -0.002 0.000 0.272 550 S C -2.983 171.586 174.600 -0.052 0.000 1.141 550 S CA -0.976 57.257 58.200 0.055 0.000 0.843 550 S CB 3.061 66.329 63.200 0.114 0.000 1.122 550 S HN 0.582 nan 8.310 nan 0.000 0.468 551 P HA 0.372 nan 4.420 nan 0.000 0.280 551 P C -1.025 176.304 177.300 0.049 0.000 1.244 551 P CA -0.371 62.681 63.100 -0.078 0.000 0.784 551 P CB 0.179 31.872 31.700 -0.013 0.000 0.913 552 F N 1.692 121.696 119.950 0.091 0.000 2.506 552 F HA 0.029 4.555 4.527 -0.002 0.000 0.351 552 F C 1.873 177.702 175.800 0.048 0.000 1.136 552 F CA 0.176 58.246 58.000 0.117 0.000 1.298 552 F CB -0.354 38.748 39.000 0.169 0.000 1.145 552 F HN 0.307 nan 8.300 nan 0.000 0.593 553 D N 0.260 120.844 120.400 0.307 0.000 2.178 553 D HA -0.199 4.440 4.640 -0.002 0.000 0.201 553 D C 1.960 178.334 176.300 0.123 0.000 0.980 553 D CA 1.821 55.930 54.000 0.182 0.000 0.842 553 D CB -0.454 40.440 40.800 0.156 0.000 0.948 553 D HN 0.800 nan 8.370 nan 0.000 0.472 554 H N -0.276 118.830 119.070 0.060 0.000 2.521 554 H HA 0.073 4.628 4.556 -0.002 0.000 0.286 554 H C 1.211 176.559 175.328 0.033 0.000 1.034 554 H CA 1.550 57.582 56.048 -0.027 0.000 1.278 554 H CB 0.082 29.714 29.762 -0.217 0.000 1.386 554 H HN 0.046 nan 8.280 nan 0.000 0.567 555 S N -0.198 115.262 115.700 -0.401 0.000 2.960 555 S HA 0.153 4.622 4.470 -0.002 0.000 0.256 555 S C 0.451 175.009 174.600 -0.071 0.000 1.017 555 S CA -0.887 57.179 58.200 -0.223 0.000 1.144 555 S CB -0.045 62.997 63.200 -0.264 0.000 1.109 555 S HN 0.603 nan 8.310 nan 0.000 0.638 556 R N 1.125 121.604 120.500 -0.034 0.000 2.643 556 R HA 0.408 4.747 4.340 -0.002 0.000 0.270 556 R C -0.358 175.920 176.300 -0.037 0.000 1.061 556 R CA -0.550 55.537 56.100 -0.023 0.000 1.107 556 R CB 0.211 30.532 30.300 0.035 0.000 0.999 556 R HN 0.163 nan 8.270 nan 0.000 0.460 557 I N 2.797 123.323 120.570 -0.073 0.000 2.352 557 I HA 0.129 4.298 4.170 -0.002 0.000 0.290 557 I C 0.306 176.380 176.117 -0.071 0.000 1.036 557 I CA -0.324 60.937 61.300 -0.065 0.000 1.336 557 I CB 1.022 38.971 38.000 -0.084 0.000 1.407 557 I HN 0.644 nan 8.210 nan 0.000 0.497 558 K N 6.822 127.205 120.400 -0.027 0.000 2.227 558 K HA 0.469 4.788 4.320 -0.002 0.000 0.280 558 K C -0.435 176.179 176.600 0.023 0.000 1.041 558 K CA -0.586 55.690 56.287 -0.019 0.000 0.905 558 K CB 1.384 33.869 32.500 -0.025 0.000 1.068 558 K HN 0.435 nan 8.250 nan 0.000 0.470 559 L N 3.515 124.747 121.223 0.014 0.000 2.397 559 L HA 0.104 4.443 4.340 -0.002 0.000 0.271 559 L C 0.656 177.604 176.870 0.129 0.000 1.148 559 L CA -0.308 54.583 54.840 0.085 0.000 0.825 559 L CB 0.302 42.355 42.059 -0.011 0.000 1.117 559 L HN 0.539 nan 8.230 nan 0.000 0.456 560 H N 3.963 123.038 119.070 0.007 0.000 3.092 560 H HA 0.222 4.777 4.556 -0.002 0.000 0.263 560 H C -0.457 174.883 175.328 0.021 0.000 1.611 560 H CA -0.122 55.940 56.048 0.022 0.000 1.457 560 H CB 0.306 30.095 29.762 0.044 0.000 1.731 560 H HN 0.513 nan 8.280 nan 0.000 0.532 561 Q N 1.533 121.384 119.800 0.085 0.000 2.377 561 Q HA 0.043 4.382 4.340 -0.002 0.000 0.279 561 Q C 0.570 176.590 176.000 0.033 0.000 1.049 561 Q CA -0.681 55.157 55.803 0.058 0.000 0.825 561 Q CB 2.203 30.966 28.738 0.041 0.000 1.401 561 Q HN 0.663 nan 8.270 nan 0.000 0.404 562 E N 0.845 121.065 120.200 0.034 0.000 2.371 562 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 562 E C 0.343 176.957 176.600 0.024 0.000 1.012 562 E CA 0.677 57.093 56.400 0.025 0.000 0.860 562 E CB 0.464 30.180 29.700 0.027 0.000 0.811 562 E HN 0.575 nan 8.360 nan 0.000 0.502 563 D N 1.928 122.345 120.400 0.029 0.000 2.101 563 D HA -0.076 4.563 4.640 -0.002 0.000 0.286 563 D C 0.015 176.328 176.300 0.022 0.000 1.145 563 D CA 0.101 54.119 54.000 0.029 0.000 0.883 563 D CB -0.005 40.820 40.800 0.041 0.000 0.935 563 D HN 0.018 nan 8.370 nan 0.000 0.313 564 N N 1.250 119.961 118.700 0.019 0.000 2.476 564 N HA 0.021 4.760 4.740 -0.002 0.000 0.257 564 N C -1.106 174.405 175.510 0.002 0.000 0.970 564 N CA -0.363 52.698 53.050 0.018 0.000 0.938 564 N CB 1.045 39.549 38.487 0.028 0.000 1.144 564 N HN 0.221 nan 8.380 nan 0.000 0.500 565 D N 3.713 124.128 120.400 0.025 0.000 2.801 565 D HA -0.007 4.632 4.640 -0.002 0.000 0.232 565 D C -0.822 175.521 176.300 0.072 0.000 1.128 565 D CA -0.056 53.955 54.000 0.019 0.000 1.003 565 D CB -0.779 40.029 40.800 0.014 0.000 1.110 565 D HN 0.469 nan 8.370 nan 0.000 0.477 566 Y N 0.419 120.658 120.300 -0.101 0.000 2.479 566 Y HA 0.539 5.088 4.550 -0.001 0.000 0.338 566 Y C -2.030 173.808 175.900 -0.103 0.000 1.055 566 Y CA -1.267 56.786 58.100 -0.077 0.000 1.023 566 Y CB 1.619 40.053 38.460 -0.043 0.000 1.287 566 Y HN 0.168 nan 8.280 nan 0.000 0.447 567 I N 4.966 124.910 120.570 -1.043 0.000 2.827 567 I HA 0.364 4.533 4.170 -0.002 0.000 0.298 567 I C -1.670 173.849 176.117 -0.997 0.000 1.235 567 I CA -0.803 60.048 61.300 -0.748 0.000 1.021 567 I CB 1.930 39.733 38.000 -0.328 0.000 1.259 567 I HN 0.766 nan 8.210 nan 0.000 0.427 568 N N 5.720 124.107 118.700 -0.521 0.000 2.508 568 N HA 0.588 5.327 4.740 -0.002 0.000 0.253 568 N C -1.327 174.076 175.510 -0.179 0.000 1.145 568 N CA 0.254 53.146 53.050 -0.264 0.000 0.973 568 N CB 0.558 39.035 38.487 -0.017 0.000 1.305 568 N HN 0.710 nan 8.380 nan 0.000 0.506 569 A N 1.863 124.567 122.820 -0.193 0.000 2.565 569 A HA 0.506 4.825 4.320 -0.002 0.000 0.298 569 A C -0.962 176.559 177.584 -0.106 0.000 1.062 569 A CA -0.675 51.287 52.037 -0.125 0.000 0.723 569 A CB 0.799 19.719 19.000 -0.132 0.000 1.282 569 A HN 0.376 nan 8.150 nan 0.000 0.400 570 S N 0.204 115.864 115.700 -0.066 0.000 2.648 570 S HA 0.762 5.231 4.470 -0.002 0.000 0.305 570 S C -0.851 173.741 174.600 -0.014 0.000 1.094 570 S CA -0.558 57.619 58.200 -0.039 0.000 0.983 570 S CB 1.602 64.785 63.200 -0.028 0.000 1.101 570 S HN 1.312 nan 8.310 nan 0.000 0.514 571 L N 2.289 123.513 121.223 0.001 0.000 2.276 571 L HA 0.605 4.944 4.340 -0.002 0.000 0.286 571 L C -1.579 175.243 176.870 -0.082 0.000 1.024 571 L CA -0.337 54.489 54.840 -0.023 0.000 0.826 571 L CB 0.271 42.314 42.059 -0.027 0.000 1.211 571 L HN 0.454 nan 8.230 nan 0.000 0.422 572 I N 5.391 125.879 120.570 -0.138 0.000 2.312 572 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 572 I C 0.090 175.893 176.117 -0.524 0.000 1.031 572 I CA 0.086 61.136 61.300 -0.416 0.000 1.293 572 I CB 0.913 38.901 38.000 -0.021 0.000 1.403 572 I HN 0.527 nan 8.210 nan 0.000 0.484 573 K N 7.158 126.962 120.400 -0.993 0.000 2.464 573 K HA 0.451 4.770 4.320 -0.002 0.000 0.252 573 K C -1.068 175.312 176.600 -0.366 0.000 1.000 573 K CA -0.662 55.325 56.287 -0.500 0.000 0.951 573 K CB 0.656 32.996 32.500 -0.266 0.000 1.183 573 K HN 0.376 nan 8.250 nan 0.000 0.445 574 M N 4.394 123.876 119.600 -0.196 0.000 2.151 574 M HA 0.093 4.572 4.480 -0.002 0.000 0.349 574 M C 0.708 177.000 176.300 -0.014 0.000 1.284 574 M CA -0.168 55.109 55.300 -0.039 0.000 1.173 574 M CB 0.574 33.182 32.600 0.015 0.000 1.469 574 M HN 0.535 nan 8.290 nan 0.000 0.439 575 E N 2.326 122.549 120.200 0.038 0.000 1.987 575 E HA -0.255 4.094 4.350 -0.002 0.000 0.214 575 E C 1.397 178.007 176.600 0.017 0.000 1.012 575 E CA 1.537 57.956 56.400 0.031 0.000 0.881 575 E CB -0.541 29.196 29.700 0.062 0.000 0.806 575 E HN 0.725 nan 8.360 nan 0.000 0.516 576 E N 0.889 121.109 120.200 0.032 0.000 2.170 576 E HA -0.326 4.023 4.350 -0.002 0.000 0.229 576 E C 1.878 178.482 176.600 0.007 0.000 1.074 576 E CA 2.271 58.685 56.400 0.023 0.000 0.930 576 E CB -0.334 29.387 29.700 0.035 0.000 0.806 576 E HN 0.288 nan 8.360 nan 0.000 0.478 577 A N -0.204 122.621 122.820 0.009 0.000 2.067 577 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 577 A C 0.691 178.253 177.584 -0.036 0.000 1.158 577 A CA 1.289 53.323 52.037 -0.006 0.000 0.661 577 A CB -0.308 18.699 19.000 0.012 0.000 0.801 577 A HN 0.538 nan 8.150 nan 0.000 0.452 578 Q N -1.661 118.112 119.800 -0.044 0.000 2.457 578 Q HA -0.200 4.139 4.340 -0.002 0.000 0.333 578 Q C -0.144 175.788 176.000 -0.114 0.000 1.448 578 Q CA 1.057 56.818 55.803 -0.069 0.000 0.891 578 Q CB -1.329 27.375 28.738 -0.056 0.000 1.142 578 Q HN 0.791 nan 8.270 nan 0.000 0.375 579 R N -0.190 120.211 120.500 -0.166 0.000 2.707 579 R HA 0.702 5.041 4.340 -0.002 0.000 0.272 579 R C -1.494 174.547 176.300 -0.432 0.000 1.011 579 R CA -0.410 55.514 56.100 -0.293 0.000 0.893 579 R CB 2.016 32.131 30.300 -0.307 0.000 1.233 579 R HN 0.110 nan 8.270 nan 0.000 0.464 580 S N 1.291 116.650 115.700 -0.570 0.000 2.564 580 S HA 0.648 5.117 4.470 -0.002 0.000 0.274 580 S C -1.772 172.423 174.600 -0.674 0.000 1.124 580 S CA -0.573 57.307 58.200 -0.534 0.000 0.869 580 S CB 1.192 64.227 63.200 -0.274 0.000 1.105 580 S HN 0.471 nan 8.310 nan 0.000 0.472 581 Y N 0.018 120.273 120.300 -0.075 0.000 2.669 581 Y HA 0.693 5.242 4.550 -0.001 0.000 0.335 581 Y C -0.439 175.425 175.900 -0.060 0.000 1.116 581 Y CA -1.197 56.880 58.100 -0.038 0.000 1.081 581 Y CB 1.101 39.566 38.460 0.008 0.000 1.297 581 Y HN 0.435 nan 8.280 nan 0.000 0.484 582 I N 2.596 123.247 120.570 0.135 0.000 2.468 582 I HA 0.252 4.422 4.170 -0.002 0.000 0.284 582 I C -1.558 174.585 176.117 0.042 0.000 1.038 582 I CA -0.510 60.812 61.300 0.036 0.000 1.083 582 I CB 1.265 39.246 38.000 -0.032 0.000 1.223 582 I HN 0.262 nan 8.210 nan 0.000 0.443 583 L N 5.747 126.987 121.223 0.029 0.000 2.289 583 L HA 0.630 4.969 4.340 -0.002 0.000 0.285 583 L C 0.212 177.077 176.870 -0.009 0.000 1.049 583 L CA 0.253 55.099 54.840 0.010 0.000 0.804 583 L CB 1.691 43.748 42.059 -0.002 0.000 1.195 583 L HN 0.503 nan 8.230 nan 0.000 0.428 584 T N 1.628 116.190 114.554 0.013 0.000 2.868 584 T HA 0.460 4.809 4.350 -0.002 0.000 0.306 584 T C -1.080 173.623 174.700 0.006 0.000 1.224 584 T CA -0.733 61.362 62.100 -0.007 0.000 1.012 584 T CB 1.266 70.126 68.868 -0.013 0.000 1.221 584 T HN 0.633 nan 8.240 nan 0.000 0.499 585 Q N 1.286 121.068 119.800 -0.029 0.000 2.382 585 Q HA 0.579 4.918 4.340 -0.002 0.000 0.229 585 Q C 0.667 176.577 176.000 -0.150 0.000 1.006 585 Q CA -0.821 54.972 55.803 -0.016 0.000 0.916 585 Q CB 0.123 28.883 28.738 0.037 0.000 1.235 585 Q HN 0.743 nan 8.270 nan 0.000 0.512 586 G N 1.800 110.542 108.800 -0.096 0.000 2.340 586 G HA2 0.269 4.228 3.960 -0.002 0.000 0.245 586 G HA3 0.269 4.228 3.960 -0.002 0.000 0.245 586 G C -2.340 172.383 174.900 -0.295 0.000 1.294 586 G CA -0.917 44.022 45.100 -0.268 0.000 0.896 586 G HN 0.446 nan 8.290 nan 0.000 0.522 587 P HA 0.066 nan 4.420 nan 0.000 0.267 587 P C 0.045 177.249 177.300 -0.159 0.000 1.201 587 P CA 0.053 62.929 63.100 -0.374 0.000 0.775 587 P CB 0.646 31.953 31.700 -0.654 0.000 0.854 588 L N 4.721 125.881 121.223 -0.104 0.000 2.375 588 L HA 0.326 4.665 4.340 -0.002 0.000 0.268 588 L C -1.317 175.533 176.870 -0.033 0.000 1.058 588 L CA -2.020 52.787 54.840 -0.055 0.000 0.803 588 L CB 1.070 43.107 42.059 -0.036 0.000 1.212 588 L HN 0.279 nan 8.230 nan 0.000 0.451 589 P HA -0.157 nan 4.420 nan 0.000 0.217 589 P C 0.611 177.914 177.300 0.005 0.000 1.148 589 P CA 1.215 64.319 63.100 0.006 0.000 0.828 589 P CB 0.052 31.751 31.700 -0.002 0.000 0.783 590 N N -2.996 115.693 118.700 -0.019 0.000 2.280 590 N HA 0.038 4.777 4.740 -0.002 0.000 0.192 590 N C 0.893 176.310 175.510 -0.154 0.000 1.109 590 N CA 0.727 53.750 53.050 -0.045 0.000 0.855 590 N CB -0.675 37.804 38.487 -0.014 0.000 0.974 590 N HN -0.034 nan 8.380 nan 0.000 0.482 591 T N -0.193 114.289 114.554 -0.121 0.000 3.069 591 T HA 0.162 4.511 4.350 -0.002 0.000 0.252 591 T C 1.451 176.062 174.700 -0.148 0.000 1.053 591 T CA -0.219 61.783 62.100 -0.164 0.000 0.964 591 T CB -0.180 68.684 68.868 -0.006 0.000 1.005 591 T HN 0.306 nan 8.240 nan 0.000 0.532 592 C N 1.021 120.279 119.300 -0.070 0.000 2.422 592 C HA 0.051 4.510 4.460 -0.002 0.000 0.279 592 C C 2.904 177.858 174.990 -0.061 0.000 1.305 592 C CA 0.714 59.736 59.018 0.007 0.000 1.757 592 C CB -1.227 26.679 27.740 0.276 0.000 1.962 592 C HN 0.681 nan 8.230 nan 0.000 0.499 593 G N -0.464 108.325 108.800 -0.018 0.000 2.404 593 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.215 593 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.215 593 G C 1.122 176.051 174.900 0.048 0.000 1.174 593 G CA 0.791 45.893 45.100 0.003 0.000 0.780 593 G HN 0.729 nan 8.290 nan 0.000 0.537 594 H N -1.074 118.013 119.070 0.029 0.000 2.352 594 H HA -0.092 4.463 4.556 -0.002 0.000 0.299 594 H C 2.248 177.540 175.328 -0.061 0.000 1.097 594 H CA 1.093 57.140 56.048 -0.002 0.000 1.311 594 H CB -0.186 29.576 29.762 -0.001 0.000 1.377 594 H HN 0.371 nan 8.280 nan 0.000 0.504 595 F N 0.576 120.428 119.950 -0.163 0.000 2.043 595 F HA -0.294 4.232 4.527 -0.001 0.000 0.297 595 F C 1.762 177.305 175.800 -0.429 0.000 1.121 595 F CA 1.606 59.355 58.000 -0.418 0.000 1.199 595 F CB -0.408 38.154 39.000 -0.729 0.000 0.968 595 F HN 0.122 nan 8.300 nan 0.000 0.478 596 W N 0.725 121.949 121.300 -0.127 0.000 2.425 596 W HA -0.088 4.570 4.660 -0.002 0.000 0.277 596 W C 2.511 178.968 176.519 -0.104 0.000 1.231 596 W CA 1.003 58.237 57.345 -0.184 0.000 1.248 596 W CB -0.378 28.915 29.460 -0.279 0.000 1.117 596 W HN 0.185 nan 8.180 nan 0.000 0.568 597 E N 0.733 120.997 120.200 0.107 0.000 2.106 597 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 597 E C 2.130 178.765 176.600 0.060 0.000 0.984 597 E CA 1.325 57.792 56.400 0.112 0.000 0.806 597 E CB -0.311 29.449 29.700 0.099 0.000 0.750 597 E HN 0.307 nan 8.360 nan 0.000 0.458 598 M N 0.422 119.984 119.600 -0.063 0.000 2.117 598 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 598 M C 2.053 178.265 176.300 -0.147 0.000 1.065 598 M CA 1.291 56.514 55.300 -0.128 0.000 1.114 598 M CB 0.049 32.510 32.600 -0.232 0.000 1.361 598 M HN 0.074 nan 8.290 nan 0.000 0.408 599 V N 0.156 119.940 119.914 -0.216 0.000 2.287 599 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 599 V C 2.154 178.240 176.094 -0.014 0.000 1.053 599 V CA 2.305 64.519 62.300 -0.143 0.000 1.027 599 V CB -1.138 30.648 31.823 -0.062 0.000 0.646 599 V HN 0.769 nan 8.190 nan 0.000 0.447 600 W N 1.336 122.610 121.300 -0.043 0.000 2.378 600 W HA -0.146 4.513 4.660 -0.001 0.000 0.313 600 W C 2.389 178.846 176.519 -0.102 0.000 1.197 600 W CA 2.061 59.382 57.345 -0.041 0.000 1.304 600 W CB -0.221 29.229 29.460 -0.017 0.000 1.148 600 W HN 0.407 nan 8.180 nan 0.000 0.494 601 E N -0.253 119.987 120.200 0.066 0.000 2.204 601 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 601 E C 1.891 178.380 176.600 -0.185 0.000 0.989 601 E CA 0.870 57.173 56.400 -0.162 0.000 0.824 601 E CB -0.280 29.177 29.700 -0.405 0.000 0.756 601 E HN 0.234 nan 8.360 nan 0.000 0.477 602 Q N 0.325 120.044 119.800 -0.135 0.000 2.392 602 Q HA 0.056 4.395 4.340 -0.002 0.000 0.203 602 Q C -0.006 175.914 176.000 -0.133 0.000 0.917 602 Q CA 0.236 55.975 55.803 -0.106 0.000 0.939 602 Q CB 0.376 29.060 28.738 -0.090 0.000 1.063 602 Q HN 0.213 nan 8.270 nan 0.000 0.516 603 K N 0.527 120.802 120.400 -0.209 0.000 3.125 603 K HA -0.088 4.231 4.320 -0.002 0.000 0.268 603 K C -0.606 175.892 176.600 -0.170 0.000 1.078 603 K CA 0.358 56.502 56.287 -0.239 0.000 0.775 603 K CB -2.290 30.101 32.500 -0.182 0.000 1.253 603 K HN 0.085 nan 8.250 nan 0.000 0.486 604 S N 0.305 115.914 115.700 -0.153 0.000 2.601 604 S HA 0.318 4.787 4.470 -0.002 0.000 0.271 604 S C 1.071 175.585 174.600 -0.142 0.000 1.305 604 S CA -0.742 57.389 58.200 -0.117 0.000 1.022 604 S CB 1.620 64.765 63.200 -0.092 0.000 0.940 604 S HN 0.294 nan 8.310 nan 0.000 0.525 605 R N 0.205 120.608 120.500 -0.163 0.000 2.549 605 R HA 0.245 4.584 4.340 -0.002 0.000 0.344 605 R C 0.306 176.600 176.300 -0.010 0.000 0.979 605 R CA -0.083 55.913 56.100 -0.173 0.000 1.140 605 R CB 1.053 31.076 30.300 -0.461 0.000 1.377 605 R HN 0.742 nan 8.270 nan 0.000 0.541 606 G N 0.286 109.118 108.800 0.055 0.000 2.719 606 G HA2 0.490 4.449 3.960 -0.002 0.000 0.298 606 G HA3 0.490 4.449 3.960 -0.002 0.000 0.298 606 G C -1.426 173.576 174.900 0.170 0.000 1.411 606 G CA -0.222 44.991 45.100 0.188 0.000 0.991 606 G HN -0.075 nan 8.290 nan 0.000 0.509 607 V N 1.335 121.388 119.914 0.231 0.000 2.531 607 V HA 0.533 4.652 4.120 -0.002 0.000 0.301 607 V C -0.403 175.728 176.094 0.063 0.000 1.034 607 V CA -0.743 61.658 62.300 0.169 0.000 0.865 607 V CB 1.829 33.850 31.823 0.330 0.000 0.995 607 V HN 0.612 nan 8.190 nan 0.000 0.424 608 V N 5.843 125.727 119.914 -0.049 0.000 2.384 608 V HA 0.488 4.607 4.120 -0.002 0.000 0.287 608 V C -0.087 175.786 176.094 -0.368 0.000 1.020 608 V CA -0.336 61.859 62.300 -0.175 0.000 0.850 608 V CB 1.555 33.149 31.823 -0.381 0.000 0.987 608 V HN 0.907 nan 8.190 nan 0.000 0.436 609 M N 5.566 124.938 119.600 -0.380 0.000 2.149 609 M HA 0.486 4.965 4.480 -0.002 0.000 0.342 609 M C -0.252 175.931 176.300 -0.196 0.000 1.068 609 M CA -0.371 54.598 55.300 -0.552 0.000 0.991 609 M CB 1.106 33.360 32.600 -0.577 0.000 1.596 609 M HN 0.594 nan 8.290 nan 0.000 0.439 610 L N 3.992 125.044 121.223 -0.285 0.000 2.693 610 L HA 0.216 4.555 4.340 -0.002 0.000 0.235 610 L C 0.705 177.533 176.870 -0.070 0.000 1.127 610 L CA -0.336 54.407 54.840 -0.161 0.000 0.914 610 L CB -0.532 41.254 42.059 -0.456 0.000 1.193 610 L HN 0.706 nan 8.230 nan 0.000 0.502 611 N N 0.367 119.058 118.700 -0.013 0.000 2.989 611 N HA 0.410 5.149 4.740 -0.002 0.000 0.338 611 N C -0.718 174.950 175.510 0.263 0.000 1.369 611 N CA -0.721 52.374 53.050 0.074 0.000 0.794 611 N CB 1.653 40.160 38.487 0.034 0.000 1.359 611 N HN -0.112 nan 8.380 nan 0.000 0.609 612 R N -0.176 120.465 120.500 0.236 0.000 2.673 612 R HA 0.303 4.642 4.340 -0.002 0.000 0.281 612 R C 1.227 177.660 176.300 0.222 0.000 0.991 612 R CA -0.716 55.561 56.100 0.296 0.000 0.896 612 R CB 1.776 32.214 30.300 0.230 0.000 1.201 612 R HN 0.430 nan 8.270 nan 0.000 0.457 613 V N 1.307 121.361 119.914 0.233 0.000 2.363 613 V HA -0.190 3.929 4.120 -0.002 0.000 0.254 613 V C 1.109 177.273 176.094 0.116 0.000 1.074 613 V CA 1.634 64.030 62.300 0.161 0.000 1.069 613 V CB -0.570 31.322 31.823 0.115 0.000 0.659 613 V HN 0.656 nan 8.190 nan 0.000 0.455 614 M N 1.563 121.230 119.600 0.111 0.000 2.043 614 M HA 0.437 4.916 4.480 -0.002 0.000 0.322 614 M C -1.041 175.318 176.300 0.098 0.000 0.962 614 M CA -0.013 55.340 55.300 0.089 0.000 0.927 614 M CB 1.155 33.796 32.600 0.068 0.000 1.466 614 M HN 0.428 nan 8.290 nan 0.000 0.412 615 E N 4.859 125.120 120.200 0.103 0.000 2.129 615 E HA 0.295 4.645 4.350 -0.002 0.000 0.268 615 E C -0.240 176.421 176.600 0.101 0.000 0.900 615 E CA -0.398 56.066 56.400 0.107 0.000 0.755 615 E CB 1.332 31.102 29.700 0.116 0.000 1.117 615 E HN 0.688 nan 8.360 nan 0.000 0.410 616 K N 1.401 121.855 120.400 0.090 0.000 3.529 616 K HA -0.260 4.060 4.320 -0.002 0.000 0.313 616 K C 0.592 177.231 176.600 0.065 0.000 1.316 616 K CA 0.800 57.134 56.287 0.078 0.000 0.988 616 K CB -0.989 31.562 32.500 0.085 0.000 1.252 616 K HN 0.994 nan 8.250 nan 0.000 0.438 617 G N -0.078 108.761 108.800 0.065 0.000 2.145 617 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.145 617 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.145 617 G C -0.356 174.576 174.900 0.053 0.000 1.017 617 G CA 0.177 45.308 45.100 0.053 0.000 0.682 617 G HN 0.394 nan 8.290 nan 0.000 0.504 618 S N -1.021 114.719 115.700 0.066 0.000 2.671 618 S HA 0.759 5.228 4.470 -0.002 0.000 0.299 618 S C -0.471 174.167 174.600 0.063 0.000 1.116 618 S CA -0.712 57.527 58.200 0.064 0.000 0.912 618 S CB 1.443 64.693 63.200 0.084 0.000 1.130 618 S HN 1.038 nan 8.310 nan 0.000 0.501 619 L N 3.901 125.152 121.223 0.047 0.000 2.389 619 L HA 0.519 4.858 4.340 -0.002 0.000 0.265 619 L C 0.638 177.535 176.870 0.045 0.000 1.167 619 L CA 0.168 55.031 54.840 0.038 0.000 1.045 619 L CB -0.130 41.937 42.059 0.013 0.000 1.351 619 L HN 0.591 nan 8.230 nan 0.000 0.419 620 K N 1.804 122.254 120.400 0.084 0.000 2.305 620 K HA 0.169 4.488 4.320 -0.002 0.000 0.199 620 K C 0.263 176.926 176.600 0.104 0.000 1.047 620 K CA 0.371 56.729 56.287 0.118 0.000 0.976 620 K CB -0.265 32.324 32.500 0.148 0.000 0.765 620 K HN 0.513 nan 8.250 nan 0.000 0.474 621 C N 0.156 119.515 119.300 0.098 0.000 2.985 621 C HA 0.709 5.168 4.460 -0.002 0.000 0.332 621 C C -0.763 174.282 174.990 0.093 0.000 1.164 621 C CA -1.076 58.007 59.018 0.107 0.000 1.347 621 C CB 1.118 28.982 27.740 0.206 0.000 1.764 621 C HN 0.469 nan 8.230 nan 0.000 0.489 622 A N 2.944 125.813 122.820 0.081 0.000 2.304 622 A HA 0.585 4.904 4.320 -0.002 0.000 0.271 622 A C -0.157 177.471 177.584 0.073 0.000 1.091 622 A CA -0.041 52.032 52.037 0.061 0.000 0.812 622 A CB 0.337 19.366 19.000 0.048 0.000 1.056 622 A HN 0.903 nan 8.150 nan 0.000 0.489 623 Q N 0.939 120.691 119.800 -0.079 0.000 2.534 623 Q HA 0.284 4.623 4.340 -0.002 0.000 0.223 623 Q C -0.532 175.376 176.000 -0.152 0.000 1.239 623 Q CA 0.256 55.840 55.803 -0.365 0.000 0.936 623 Q CB -0.464 28.034 28.738 -0.400 0.000 1.457 623 Q HN 0.675 nan 8.270 nan 0.000 0.547 624 Y N 1.483 121.822 120.300 0.066 0.000 2.532 624 Y HA 0.417 4.966 4.550 -0.002 0.000 0.283 624 Y C -0.917 175.421 175.900 0.730 0.000 1.181 624 Y CA -1.262 57.065 58.100 0.379 0.000 1.256 624 Y CB -0.492 38.060 38.460 0.152 0.000 1.112 624 Y HN 0.382 nan 8.280 nan 0.000 0.521 625 W N -1.408 119.887 121.300 -0.008 0.000 3.167 625 W HA 0.761 5.420 4.660 -0.001 0.000 0.324 625 W C -3.324 173.164 176.519 -0.053 0.000 1.230 625 W CA -3.149 54.197 57.345 0.002 0.000 1.184 625 W CB 0.495 29.825 29.460 -0.217 0.000 1.414 625 W HN -0.312 nan 8.180 nan 0.000 0.551 626 P HA -0.017 nan 4.420 nan 0.000 0.266 626 P C -0.024 177.217 177.300 -0.097 0.000 1.193 626 P CA 0.628 63.701 63.100 -0.045 0.000 0.770 626 P CB 1.017 32.728 31.700 0.018 0.000 0.836 627 Q N 1.941 121.654 119.800 -0.145 0.000 2.527 627 Q HA 0.053 4.392 4.340 -0.002 0.000 0.194 627 Q C 0.151 176.132 176.000 -0.031 0.000 0.963 627 Q CA 0.057 55.790 55.803 -0.116 0.000 0.861 627 Q CB -0.235 28.395 28.738 -0.179 0.000 1.051 627 Q HN 0.432 nan 8.270 nan 0.000 0.605 628 K N 2.066 122.438 120.400 -0.047 0.000 2.382 628 K HA 0.084 4.403 4.320 -0.002 0.000 0.275 628 K C -0.170 176.421 176.600 -0.014 0.000 1.009 628 K CA -0.161 56.110 56.287 -0.026 0.000 0.970 628 K CB 1.152 33.631 32.500 -0.035 0.000 0.934 628 K HN 0.059 nan 8.250 nan 0.000 0.479 629 E N 1.478 121.677 120.200 -0.002 0.000 2.435 629 E HA -0.108 4.241 4.350 -0.002 0.000 0.254 629 E C -0.421 176.173 176.600 -0.010 0.000 1.289 629 E CA -0.105 56.297 56.400 0.003 0.000 0.983 629 E CB 0.376 30.080 29.700 0.007 0.000 1.010 629 E HN 0.771 nan 8.360 nan 0.000 0.509 630 E N -0.822 119.372 120.200 -0.010 0.000 2.722 630 E HA -0.238 4.111 4.350 -0.002 0.000 0.265 630 E C -0.925 175.659 176.600 -0.027 0.000 1.081 630 E CA 0.865 57.255 56.400 -0.017 0.000 0.781 630 E CB -1.291 28.399 29.700 -0.017 0.000 1.372 630 E HN 0.243 nan 8.360 nan 0.000 0.423 631 K N 1.463 121.846 120.400 -0.028 0.000 2.274 631 K HA 0.257 4.577 4.320 -0.002 0.000 0.262 631 K C -0.411 176.161 176.600 -0.048 0.000 0.961 631 K CA -0.527 55.733 56.287 -0.044 0.000 0.833 631 K CB 0.897 33.367 32.500 -0.051 0.000 1.102 631 K HN 0.193 nan 8.250 nan 0.000 0.436 632 E N 4.722 124.883 120.200 -0.066 0.000 2.183 632 E HA 0.420 4.769 4.350 -0.002 0.000 0.271 632 E C -0.820 175.705 176.600 -0.125 0.000 0.919 632 E CA -0.778 55.575 56.400 -0.079 0.000 0.781 632 E CB 1.695 31.351 29.700 -0.073 0.000 1.140 632 E HN 0.364 nan 8.360 nan 0.000 0.402 633 M N 3.656 123.161 119.600 -0.158 0.000 2.294 633 M HA 0.448 4.927 4.480 -0.002 0.000 0.335 633 M C -0.725 175.299 176.300 -0.461 0.000 1.079 633 M CA -0.690 54.416 55.300 -0.323 0.000 0.982 633 M CB 1.586 34.013 32.600 -0.289 0.000 1.651 633 M HN 0.521 nan 8.290 nan 0.000 0.437 634 I N 2.572 122.819 120.570 -0.539 0.000 2.441 634 I HA 0.407 4.576 4.170 -0.002 0.000 0.295 634 I C -1.212 174.529 176.117 -0.627 0.000 0.994 634 I CA -0.529 60.524 61.300 -0.412 0.000 1.144 634 I CB 1.685 39.563 38.000 -0.204 0.000 1.314 634 I HN 0.562 nan 8.210 nan 0.000 0.445 635 F N 4.442 124.395 119.950 0.005 0.000 2.307 635 F HA 0.310 4.836 4.527 -0.002 0.000 0.369 635 F C 1.256 177.068 175.800 0.019 0.000 1.076 635 F CA -0.540 57.482 58.000 0.037 0.000 1.149 635 F CB 0.725 39.784 39.000 0.098 0.000 1.410 635 F HN 0.445 nan 8.300 nan 0.000 0.481 636 E N 1.657 121.903 120.200 0.078 0.000 2.086 636 E HA -0.283 4.066 4.350 -0.002 0.000 0.205 636 E C 1.913 178.563 176.600 0.083 0.000 1.027 636 E CA 2.359 58.791 56.400 0.053 0.000 0.830 636 E CB -0.067 29.646 29.700 0.021 0.000 0.751 636 E HN 0.677 nan 8.360 nan 0.000 0.456 637 D N -1.405 119.062 120.400 0.112 0.000 2.221 637 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 637 D C 1.546 177.923 176.300 0.129 0.000 0.982 637 D CA 2.024 56.094 54.000 0.117 0.000 0.857 637 D CB -0.785 40.091 40.800 0.127 0.000 0.934 637 D HN 0.390 nan 8.370 nan 0.000 0.475 638 T N -4.649 109.996 114.554 0.151 0.000 3.003 638 T HA 0.126 4.475 4.350 -0.002 0.000 0.261 638 T C 0.384 175.119 174.700 0.059 0.000 1.003 638 T CA -0.313 61.858 62.100 0.119 0.000 0.917 638 T CB -0.148 68.808 68.868 0.147 0.000 1.084 638 T HN 0.046 nan 8.240 nan 0.000 0.522 639 N N 1.416 120.157 118.700 0.068 0.000 2.726 639 N HA -0.099 4.640 4.740 -0.002 0.000 0.253 639 N C -1.110 174.380 175.510 -0.032 0.000 1.059 639 N CA 0.393 53.446 53.050 0.005 0.000 0.701 639 N CB -1.453 37.009 38.487 -0.042 0.000 0.899 639 N HN 0.552 nan 8.380 nan 0.000 0.548 640 L N -0.055 121.211 121.223 0.072 0.000 2.388 640 L HA 0.518 4.857 4.340 -0.002 0.000 0.264 640 L C 0.097 177.055 176.870 0.146 0.000 0.998 640 L CA -0.653 54.222 54.840 0.058 0.000 0.817 640 L CB 2.560 44.681 42.059 0.103 0.000 1.338 640 L HN -0.021 nan 8.230 nan 0.000 0.414 641 K N 2.137 122.562 120.400 0.042 0.000 2.324 641 K HA 0.698 5.017 4.320 -0.002 0.000 0.253 641 K C -1.842 174.752 176.600 -0.010 0.000 0.932 641 K CA -0.685 55.609 56.287 0.012 0.000 0.799 641 K CB 2.167 34.645 32.500 -0.036 0.000 1.154 641 K HN 0.380 nan 8.250 nan 0.000 0.425 642 L N 2.612 123.821 121.223 -0.023 0.000 2.362 642 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 642 L C -1.453 175.374 176.870 -0.072 0.000 0.998 642 L CA 0.112 54.890 54.840 -0.104 0.000 0.820 642 L CB 2.249 44.209 42.059 -0.166 0.000 1.270 642 L HN 0.658 nan 8.230 nan 0.000 0.415 643 T N 5.159 119.674 114.554 -0.066 0.000 2.881 643 T HA 0.421 4.770 4.350 -0.002 0.000 0.291 643 T C -0.742 173.949 174.700 -0.015 0.000 0.990 643 T CA -0.480 61.599 62.100 -0.035 0.000 0.976 643 T CB 1.356 70.207 68.868 -0.029 0.000 0.970 643 T HN 0.486 nan 8.240 nan 0.000 0.438 644 L N 3.975 125.201 121.223 0.005 0.000 2.453 644 L HA 0.407 4.746 4.340 -0.002 0.000 0.272 644 L C 0.171 177.049 176.870 0.012 0.000 1.182 644 L CA 0.412 55.268 54.840 0.026 0.000 0.858 644 L CB -0.255 41.833 42.059 0.049 0.000 1.120 644 L HN 0.777 nan 8.230 nan 0.000 0.474 645 I N 1.001 121.579 120.570 0.013 0.000 4.274 645 I HA 0.159 4.328 4.170 -0.002 0.000 0.246 645 I C 0.700 176.823 176.117 0.010 0.000 1.052 645 I CA 0.417 61.722 61.300 0.007 0.000 1.840 645 I CB 0.360 38.362 38.000 0.003 0.000 1.576 645 I HN 0.729 nan 8.210 nan 0.000 0.451 646 S N 0.344 116.049 115.700 0.008 0.000 2.745 646 S HA 0.548 5.017 4.470 -0.002 0.000 0.292 646 S C -0.444 174.166 174.600 0.017 0.000 1.127 646 S CA -0.293 57.913 58.200 0.010 0.000 1.007 646 S CB 2.133 65.335 63.200 0.003 0.000 1.165 646 S HN 0.365 nan 8.310 nan 0.000 0.544 647 E N 0.063 120.276 120.200 0.020 0.000 3.140 647 E HA 0.117 4.466 4.350 -0.002 0.000 0.381 647 E C -2.535 174.081 176.600 0.028 0.000 0.989 647 E CA -0.155 56.266 56.400 0.035 0.000 0.728 647 E CB 0.704 30.438 29.700 0.057 0.000 1.403 647 E HN 0.689 nan 8.360 nan 0.000 0.435 648 D N 4.811 125.228 120.400 0.028 0.000 2.454 648 D HA 0.325 4.964 4.640 -0.002 0.000 0.225 648 D C -0.828 175.471 176.300 -0.001 0.000 1.081 648 D CA -0.449 53.559 54.000 0.013 0.000 0.864 648 D CB 0.635 41.447 40.800 0.020 0.000 1.040 648 D HN 0.312 nan 8.370 nan 0.000 0.517 649 I N 4.598 125.152 120.570 -0.026 0.000 2.308 649 I HA 0.165 4.334 4.170 -0.002 0.000 0.293 649 I C 0.905 176.934 176.117 -0.147 0.000 1.078 649 I CA -0.141 61.120 61.300 -0.065 0.000 1.292 649 I CB 0.407 38.379 38.000 -0.046 0.000 1.423 649 I HN 0.166 nan 8.210 nan 0.000 0.493 650 K N 3.261 123.506 120.400 -0.259 0.000 2.502 650 K HA 0.491 4.810 4.320 -0.002 0.000 0.252 650 K C 1.225 177.565 176.600 -0.433 0.000 1.043 650 K CA -0.470 55.581 56.287 -0.392 0.000 0.999 650 K CB 0.899 33.001 32.500 -0.663 0.000 1.343 650 K HN 0.416 nan 8.250 nan 0.000 0.513 651 S N 0.339 115.705 115.700 -0.557 0.000 2.363 651 S HA -0.161 4.308 4.470 -0.002 0.000 0.218 651 S C 1.963 176.170 174.600 -0.655 0.000 1.035 651 S CA 1.727 59.511 58.200 -0.693 0.000 1.043 651 S CB -0.476 62.062 63.200 -1.104 0.000 0.986 651 S HN 0.488 nan 8.310 nan 0.000 0.423 652 Y N 0.995 121.155 120.300 -0.235 0.000 2.500 652 Y HA 0.327 4.876 4.550 -0.002 0.000 0.270 652 Y C 0.630 176.296 175.900 -0.390 0.000 1.134 652 Y CA -1.024 56.891 58.100 -0.308 0.000 1.293 652 Y CB -0.531 37.808 38.460 -0.203 0.000 1.063 652 Y HN 0.474 nan 8.280 nan 0.000 0.534 653 Y N -3.674 116.529 120.300 -0.161 0.000 2.689 653 Y HA 0.811 5.360 4.550 -0.002 0.000 0.333 653 Y C -0.829 175.090 175.900 0.032 0.000 1.190 653 Y CA -1.915 56.151 58.100 -0.056 0.000 1.063 653 Y CB 1.186 39.809 38.460 0.272 0.000 1.294 653 Y HN -0.333 nan 8.280 nan 0.000 0.466 654 T N 1.721 116.479 114.554 0.340 0.000 2.921 654 T HA 0.553 4.902 4.350 -0.002 0.000 0.297 654 T C -1.545 173.333 174.700 0.296 0.000 1.013 654 T CA -0.706 61.526 62.100 0.220 0.000 0.990 654 T CB 1.619 70.567 68.868 0.135 0.000 1.023 654 T HN 0.612 nan 8.240 nan 0.000 0.447 655 V N 4.436 124.468 119.914 0.196 0.000 2.357 655 V HA 0.534 4.653 4.120 -0.002 0.000 0.284 655 V C 0.137 176.221 176.094 -0.017 0.000 1.018 655 V CA -0.872 61.456 62.300 0.047 0.000 0.841 655 V CB 1.098 32.941 31.823 0.034 0.000 0.991 655 V HN 0.702 nan 8.190 nan 0.000 0.437 656 R N 3.207 123.675 120.500 -0.053 0.000 2.732 656 R HA 0.610 4.949 4.340 -0.002 0.000 0.278 656 R C -0.696 175.562 176.300 -0.070 0.000 0.976 656 R CA -0.740 55.341 56.100 -0.030 0.000 0.963 656 R CB 2.246 32.535 30.300 -0.018 0.000 1.150 656 R HN 0.691 nan 8.270 nan 0.000 0.478 657 Q N 2.554 122.333 119.800 -0.035 0.000 2.316 657 Q HA 0.471 4.810 4.340 -0.002 0.000 0.264 657 Q C -1.409 174.586 176.000 -0.008 0.000 0.987 657 Q CA -0.552 55.233 55.803 -0.030 0.000 0.852 657 Q CB 1.232 29.959 28.738 -0.019 0.000 1.287 657 Q HN 0.462 nan 8.270 nan 0.000 0.448 658 L N 2.130 123.353 121.223 -0.001 0.000 2.354 658 L HA 0.543 4.882 4.340 -0.002 0.000 0.264 658 L C -0.903 175.960 176.870 -0.012 0.000 1.008 658 L CA -0.895 53.940 54.840 -0.009 0.000 0.819 658 L CB 2.252 44.301 42.059 -0.017 0.000 1.339 658 L HN 0.546 nan 8.230 nan 0.000 0.420 659 E N 1.997 122.181 120.200 -0.025 0.000 2.145 659 E HA 0.489 4.838 4.350 -0.002 0.000 0.262 659 E C -1.668 174.918 176.600 -0.022 0.000 0.883 659 E CA -0.500 55.896 56.400 -0.006 0.000 0.748 659 E CB 1.590 31.291 29.700 0.002 0.000 1.140 659 E HN 0.362 nan 8.360 nan 0.000 0.417 660 L N 3.851 125.087 121.223 0.022 0.000 2.272 660 L HA 0.521 4.860 4.340 -0.002 0.000 0.289 660 L C -0.754 176.218 176.870 0.170 0.000 1.032 660 L CA -0.151 54.718 54.840 0.049 0.000 0.810 660 L CB 1.297 43.421 42.059 0.108 0.000 1.205 660 L HN 0.598 nan 8.230 nan 0.000 0.422 661 E N 3.821 124.049 120.200 0.048 0.000 2.187 661 E HA 0.226 4.575 4.350 -0.002 0.000 0.268 661 E C -1.053 175.401 176.600 -0.244 0.000 0.896 661 E CA -0.827 55.562 56.400 -0.019 0.000 0.766 661 E CB 1.173 30.860 29.700 -0.021 0.000 1.142 661 E HN 0.623 nan 8.360 nan 0.000 0.408 662 N N 5.002 123.386 118.700 -0.528 0.000 2.411 662 N HA 0.054 4.793 4.740 -0.002 0.000 0.259 662 N C 0.698 176.018 175.510 -0.316 0.000 1.103 662 N CA 0.137 52.755 53.050 -0.720 0.000 0.954 662 N CB 0.739 38.564 38.487 -1.103 0.000 1.085 662 N HN 0.651 nan 8.380 nan 0.000 0.485 663 L N 2.386 123.476 121.223 -0.222 0.000 2.376 663 L HA -0.064 4.275 4.340 -0.002 0.000 0.219 663 L C 1.732 178.540 176.870 -0.103 0.000 1.133 663 L CA 0.734 55.500 54.840 -0.123 0.000 0.816 663 L CB -0.197 41.813 42.059 -0.083 0.000 0.933 663 L HN 0.514 nan 8.230 nan 0.000 0.449 664 T N -1.621 112.854 114.554 -0.132 0.000 2.851 664 T HA -0.106 4.244 4.350 -0.002 0.000 0.262 664 T C 1.807 176.469 174.700 -0.063 0.000 1.043 664 T CA 1.822 63.870 62.100 -0.087 0.000 1.140 664 T CB -0.085 68.729 68.868 -0.090 0.000 0.872 664 T HN 0.478 nan 8.240 nan 0.000 0.446 665 T N -1.115 113.392 114.554 -0.079 0.000 3.044 665 T HA 0.221 4.570 4.350 -0.002 0.000 0.260 665 T C 0.684 175.375 174.700 -0.015 0.000 1.019 665 T CA -0.121 61.962 62.100 -0.027 0.000 0.921 665 T CB -0.131 68.744 68.868 0.011 0.000 1.053 665 T HN 0.341 nan 8.240 nan 0.000 0.533 666 Q N 0.626 120.398 119.800 -0.047 0.000 2.480 666 Q HA -0.189 4.151 4.340 -0.002 0.000 0.265 666 Q C -0.202 175.812 176.000 0.024 0.000 1.072 666 Q CA 0.855 56.644 55.803 -0.023 0.000 1.018 666 Q CB -1.442 27.291 28.738 -0.008 0.000 1.433 666 Q HN 0.814 nan 8.270 nan 0.000 0.513 667 E N 1.227 121.460 120.200 0.055 0.000 2.259 667 E HA 0.260 4.609 4.350 -0.002 0.000 0.281 667 E C -0.172 176.609 176.600 0.302 0.000 1.027 667 E CA 0.216 56.736 56.400 0.201 0.000 0.838 667 E CB 0.811 30.726 29.700 0.358 0.000 1.066 667 E HN 0.221 nan 8.360 nan 0.000 0.401 668 T N 2.410 117.111 114.554 0.246 0.000 2.940 668 T HA 0.672 5.021 4.350 -0.002 0.000 0.288 668 T C -0.103 174.719 174.700 0.204 0.000 1.033 668 T CA -1.012 61.232 62.100 0.240 0.000 1.033 668 T CB 1.650 70.587 68.868 0.115 0.000 1.079 668 T HN 0.435 nan 8.240 nan 0.000 0.496 669 R N 0.150 120.758 120.500 0.180 0.000 2.698 669 R HA 0.439 4.778 4.340 -0.002 0.000 0.275 669 R C -1.087 175.237 176.300 0.040 0.000 1.001 669 R CA -0.811 55.317 56.100 0.047 0.000 0.896 669 R CB 2.492 32.745 30.300 -0.078 0.000 1.218 669 R HN 0.788 nan 8.270 nan 0.000 0.462 670 E N 3.642 123.845 120.200 0.004 0.000 2.174 670 E HA 0.259 4.608 4.350 -0.002 0.000 0.282 670 E C -0.690 175.910 176.600 0.000 0.000 0.992 670 E CA -0.487 55.917 56.400 0.007 0.000 0.803 670 E CB 0.844 30.547 29.700 0.004 0.000 1.090 670 E HN 0.308 nan 8.360 nan 0.000 0.396 671 I N 5.779 126.368 120.570 0.033 0.000 2.433 671 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 671 I C -0.157 176.000 176.117 0.068 0.000 1.001 671 I CA -0.768 60.579 61.300 0.079 0.000 1.119 671 I CB 1.320 39.438 38.000 0.196 0.000 1.289 671 I HN 0.538 nan 8.210 nan 0.000 0.438 672 L N 5.617 126.869 121.223 0.048 0.000 2.289 672 L HA 0.370 4.709 4.340 -0.002 0.000 0.285 672 L C 0.188 176.975 176.870 -0.138 0.000 1.049 672 L CA -0.425 54.345 54.840 -0.116 0.000 0.804 672 L CB 0.917 42.878 42.059 -0.164 0.000 1.195 672 L HN 0.505 nan 8.230 nan 0.000 0.428 673 H N 4.444 123.298 119.070 -0.361 0.000 2.595 673 H HA 0.329 4.884 4.556 -0.002 0.000 0.313 673 H C -1.455 173.653 175.328 -0.366 0.000 1.023 673 H CA -0.621 55.290 56.048 -0.227 0.000 1.218 673 H CB 0.795 30.460 29.762 -0.162 0.000 1.403 673 H HN 0.345 nan 8.280 nan 0.000 0.477 674 F N 4.515 124.353 119.950 -0.188 0.000 2.361 674 F HA 0.191 4.717 4.527 -0.002 0.000 0.364 674 F C 0.623 176.459 175.800 0.060 0.000 1.120 674 F CA -0.535 57.456 58.000 -0.016 0.000 1.102 674 F CB 0.647 39.542 39.000 -0.175 0.000 1.183 674 F HN 0.540 nan 8.300 nan 0.000 0.476 675 H N 3.948 123.158 119.070 0.233 0.000 2.685 675 H HA 0.209 4.764 4.556 -0.002 0.000 0.307 675 H C -1.317 174.163 175.328 0.253 0.000 1.017 675 H CA -0.948 55.182 56.048 0.137 0.000 1.237 675 H CB 0.651 30.454 29.762 0.069 0.000 1.409 675 H HN 0.667 nan 8.280 nan 0.000 0.488 676 Y N 4.827 125.192 120.300 0.109 0.000 2.480 676 Y HA 0.002 4.551 4.550 -0.002 0.000 0.341 676 Y C 1.147 177.020 175.900 -0.045 0.000 1.031 676 Y CA 0.333 58.314 58.100 -0.197 0.000 1.295 676 Y CB 0.980 39.139 38.460 -0.502 0.000 1.162 676 Y HN 0.703 nan 8.280 nan 0.000 0.523 677 T N -1.052 113.260 114.554 -0.404 0.000 3.069 677 T HA 0.026 4.375 4.350 -0.002 0.000 0.252 677 T C 0.678 175.285 174.700 -0.155 0.000 1.053 677 T CA 0.507 62.419 62.100 -0.314 0.000 0.964 677 T CB -0.326 68.325 68.868 -0.362 0.000 1.005 677 T HN 0.636 nan 8.240 nan 0.000 0.532 678 T N -1.333 113.076 114.554 -0.243 0.000 3.516 678 T HA 0.344 4.693 4.350 -0.002 0.000 0.245 678 T C -1.158 173.727 174.700 0.309 0.000 1.077 678 T CA -0.782 61.322 62.100 0.007 0.000 1.222 678 T CB -0.391 68.462 68.868 -0.025 0.000 1.045 678 T HN 0.359 nan 8.240 nan 0.000 0.585 679 W N 3.622 125.035 121.300 0.188 0.000 2.485 679 W HA 0.475 5.134 4.660 -0.002 0.000 0.297 679 W C -3.182 173.363 176.519 0.045 0.000 0.999 679 W CA -3.216 54.213 57.345 0.139 0.000 1.512 679 W CB 1.459 31.001 29.460 0.138 0.000 1.322 679 W HN 0.222 nan 8.180 nan 0.000 0.419 680 P HA -0.017 nan 4.420 nan 0.000 0.268 680 P C 0.053 177.465 177.300 0.187 0.000 1.204 680 P CA 0.585 63.821 63.100 0.227 0.000 0.768 680 P CB 0.750 32.556 31.700 0.178 0.000 0.842 681 D N 3.513 123.969 120.400 0.092 0.000 2.458 681 D HA -0.080 4.559 4.640 -0.002 0.000 0.243 681 D C 0.211 176.600 176.300 0.150 0.000 1.146 681 D CA -0.109 53.869 54.000 -0.038 0.000 0.877 681 D CB -0.152 40.651 40.800 0.006 0.000 1.176 681 D HN 0.436 nan 8.370 nan 0.000 0.461 682 F N -0.333 119.601 119.950 -0.027 0.000 2.914 682 F HA -0.199 4.327 4.527 -0.001 0.000 0.304 682 F C 1.289 177.104 175.800 0.026 0.000 0.712 682 F CA 0.913 58.905 58.000 -0.012 0.000 1.211 682 F CB -1.416 37.573 39.000 -0.017 0.000 1.515 682 F HN 0.653 nan 8.300 nan 0.000 0.350 683 G N -0.379 108.556 108.800 0.226 0.000 2.828 683 G HA2 0.745 4.704 3.960 -0.002 0.000 0.244 683 G HA3 0.745 4.704 3.960 -0.002 0.000 0.244 683 G C -0.361 174.635 174.900 0.160 0.000 1.365 683 G CA -0.043 45.155 45.100 0.163 0.000 1.041 683 G HN 0.629 nan 8.290 nan 0.000 0.560 684 V N -3.487 116.335 119.914 -0.154 0.000 3.158 684 V HA 0.788 4.907 4.120 -0.002 0.000 0.315 684 V C -2.846 172.530 176.094 -1.196 0.000 1.148 684 V CA -2.618 59.236 62.300 -0.743 0.000 1.042 684 V CB 1.649 32.995 31.823 -0.795 0.000 1.101 684 V HN 0.485 nan 8.190 nan 0.000 0.448 685 P HA 0.201 nan 4.420 nan 0.000 0.274 685 P C 0.785 177.795 177.300 -0.482 0.000 1.231 685 P CA -0.090 62.262 63.100 -1.247 0.000 0.790 685 P CB 0.549 31.432 31.700 -1.362 0.000 0.951 686 E N 1.289 121.370 120.200 -0.198 0.000 2.236 686 E HA -0.209 4.140 4.350 -0.002 0.000 0.205 686 E C 0.045 176.561 176.600 -0.140 0.000 1.028 686 E CA 1.807 58.110 56.400 -0.161 0.000 0.827 686 E CB 0.025 29.569 29.700 -0.261 0.000 0.735 686 E HN 0.567 nan 8.360 nan 0.000 0.470 687 S N -3.704 111.947 115.700 -0.081 0.000 2.614 687 S HA 0.230 4.699 4.470 -0.002 0.000 0.280 687 S C -2.710 171.951 174.600 0.101 0.000 1.111 687 S CA -0.825 57.379 58.200 0.006 0.000 0.847 687 S CB 1.471 64.621 63.200 -0.083 0.000 1.079 687 S HN -0.268 nan 8.310 nan 0.000 0.452 688 P HA 0.005 nan 4.420 nan 0.000 0.215 688 P C 1.759 179.085 177.300 0.043 0.000 1.153 688 P CA 2.289 65.321 63.100 -0.113 0.000 0.853 688 P CB -0.177 31.322 31.700 -0.336 0.000 0.788 689 A N 0.259 123.080 122.820 0.001 0.000 1.883 689 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 689 A C 2.428 180.028 177.584 0.027 0.000 1.186 689 A CA 2.761 54.797 52.037 -0.002 0.000 0.624 689 A CB -1.749 17.252 19.000 0.001 0.000 0.822 689 A HN 0.354 nan 8.150 nan 0.000 0.444 690 S N -1.297 114.420 115.700 0.027 0.000 2.383 690 S HA -0.155 4.315 4.470 -0.002 0.000 0.227 690 S C 1.844 176.604 174.600 0.266 0.000 1.026 690 S CA 1.394 59.661 58.200 0.111 0.000 0.981 690 S CB -0.725 62.272 63.200 -0.339 0.000 0.818 690 S HN 0.571 nan 8.310 nan 0.000 0.472 691 F N 2.560 122.536 119.950 0.043 0.000 2.051 691 F HA 0.065 4.591 4.527 -0.002 0.000 0.296 691 F C 1.989 177.829 175.800 0.066 0.000 1.122 691 F CA 1.342 59.335 58.000 -0.012 0.000 1.201 691 F CB -0.626 38.361 39.000 -0.021 0.000 0.978 691 F HN 0.143 nan 8.300 nan 0.000 0.472 692 L N 0.599 121.806 121.223 -0.026 0.000 1.990 692 L HA -0.329 4.010 4.340 -0.002 0.000 0.213 692 L C 2.548 179.157 176.870 -0.436 0.000 1.072 692 L CA 2.076 56.740 54.840 -0.293 0.000 0.755 692 L CB -1.191 40.700 42.059 -0.281 0.000 0.889 692 L HN 0.399 nan 8.230 nan 0.000 0.432 693 N N 0.013 118.553 118.700 -0.267 0.000 2.037 693 N HA -0.315 4.424 4.740 -0.002 0.000 0.196 693 N C 2.113 177.574 175.510 -0.081 0.000 1.034 693 N CA 1.933 54.888 53.050 -0.159 0.000 0.861 693 N CB -0.181 38.354 38.487 0.080 0.000 1.039 693 N HN 0.227 nan 8.380 nan 0.000 0.427 694 F N 1.521 121.326 119.950 -0.243 0.000 2.095 694 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 694 F C 2.279 177.886 175.800 -0.321 0.000 1.104 694 F CA 1.191 58.922 58.000 -0.447 0.000 1.232 694 F CB -0.625 38.156 39.000 -0.365 0.000 0.987 694 F HN 0.121 nan 8.300 nan 0.000 0.475 695 L N -0.189 120.881 121.223 -0.255 0.000 1.989 695 L HA -0.211 4.129 4.340 -0.002 0.000 0.211 695 L C 2.182 178.999 176.870 -0.087 0.000 1.071 695 L CA 1.945 56.640 54.840 -0.241 0.000 0.749 695 L CB -1.418 40.443 42.059 -0.329 0.000 0.890 695 L HN 0.111 nan 8.230 nan 0.000 0.431 696 F N 0.443 120.238 119.950 -0.260 0.000 2.161 696 F HA -0.192 4.334 4.527 -0.001 0.000 0.300 696 F C 2.394 178.061 175.800 -0.221 0.000 1.089 696 F CA 1.122 59.005 58.000 -0.195 0.000 1.282 696 F CB -1.039 37.877 39.000 -0.140 0.000 1.010 696 F HN 0.134 nan 8.300 nan 0.000 0.485 697 K N 0.154 120.514 120.400 -0.067 0.000 2.097 697 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 697 K C 2.246 178.652 176.600 -0.323 0.000 1.049 697 K CA 1.102 57.312 56.287 -0.129 0.000 0.933 697 K CB -1.034 31.380 32.500 -0.143 0.000 0.717 697 K HN 0.203 nan 8.250 nan 0.000 0.442 698 V N 1.064 120.590 119.914 -0.646 0.000 2.379 698 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 698 V C 2.497 178.312 176.094 -0.465 0.000 1.044 698 V CA 1.367 63.068 62.300 -0.998 0.000 1.036 698 V CB -0.432 30.835 31.823 -0.926 0.000 0.664 698 V HN 0.257 nan 8.190 nan 0.000 0.453 699 R N 0.531 120.868 120.500 -0.272 0.000 2.080 699 R HA -0.221 4.118 4.340 -0.002 0.000 0.236 699 R C 2.428 178.648 176.300 -0.133 0.000 1.137 699 R CA 1.975 57.968 56.100 -0.177 0.000 0.943 699 R CB -0.438 29.749 30.300 -0.188 0.000 0.846 699 R HN 0.803 nan 8.270 nan 0.000 0.431 700 E N 0.806 120.940 120.200 -0.109 0.000 2.333 700 E HA -0.144 4.205 4.350 -0.002 0.000 0.198 700 E C 1.372 177.967 176.600 -0.009 0.000 1.007 700 E CA 1.515 57.883 56.400 -0.054 0.000 0.845 700 E CB -0.046 29.641 29.700 -0.020 0.000 0.766 700 E HN 0.281 nan 8.360 nan 0.000 0.507 701 S N -0.563 115.138 115.700 0.001 0.000 2.561 701 S HA 0.164 4.633 4.470 -0.002 0.000 0.225 701 S C 1.759 176.404 174.600 0.075 0.000 0.977 701 S CA 0.360 58.613 58.200 0.089 0.000 0.926 701 S CB -0.060 63.291 63.200 0.251 0.000 0.769 701 S HN 0.644 nan 8.310 nan 0.000 0.533 702 G N 0.759 109.577 108.800 0.029 0.000 2.184 702 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 702 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 702 G C 0.978 175.945 174.900 0.113 0.000 0.975 702 G CA 0.531 45.664 45.100 0.055 0.000 0.642 702 G HN 0.619 nan 8.290 nan 0.000 0.536 703 S N -0.294 115.451 115.700 0.077 0.000 2.442 703 S HA 0.088 4.557 4.470 -0.002 0.000 0.236 703 S C 2.053 176.684 174.600 0.052 0.000 1.007 703 S CA 1.216 59.460 58.200 0.074 0.000 0.965 703 S CB -0.091 63.162 63.200 0.088 0.000 0.773 703 S HN 0.505 nan 8.310 nan 0.000 0.504 704 L N 1.080 122.309 121.223 0.010 0.000 2.592 704 L HA 0.184 4.523 4.340 -0.002 0.000 0.227 704 L C 1.102 177.957 176.870 -0.025 0.000 1.127 704 L CA -0.211 54.620 54.840 -0.015 0.000 0.884 704 L CB -0.106 41.932 42.059 -0.036 0.000 1.065 704 L HN 0.137 nan 8.230 nan 0.000 0.457 705 S N 1.396 117.105 115.700 0.015 0.000 2.552 705 S HA 0.049 4.518 4.470 -0.002 0.000 0.289 705 S C -1.072 173.497 174.600 -0.053 0.000 1.304 705 S CA -1.039 57.144 58.200 -0.028 0.000 1.063 705 S CB 0.649 63.828 63.200 -0.035 0.000 0.848 705 S HN 0.080 nan 8.310 nan 0.000 0.499 706 P HA -0.041 nan 4.420 nan 0.000 0.237 706 P C 0.573 177.803 177.300 -0.116 0.000 1.178 706 P CA 0.586 63.629 63.100 -0.095 0.000 0.766 706 P CB -0.174 31.470 31.700 -0.094 0.000 0.876 707 E N -1.541 118.544 120.200 -0.193 0.000 2.502 707 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 707 E C 0.405 176.819 176.600 -0.309 0.000 1.062 707 E CA 0.160 56.400 56.400 -0.266 0.000 0.867 707 E CB -0.314 29.170 29.700 -0.361 0.000 0.888 707 E HN 0.323 nan 8.360 nan 0.000 0.510 708 H N 0.034 119.064 119.070 -0.067 0.000 2.771 708 H HA 0.486 5.041 4.556 -0.001 0.000 0.344 708 H C 0.265 175.543 175.328 -0.082 0.000 1.260 708 H CA -0.517 55.487 56.048 -0.073 0.000 1.276 708 H CB 1.194 30.919 29.762 -0.062 0.000 1.881 708 H HN 0.143 nan 8.280 nan 0.000 0.615 709 G N 1.031 109.876 108.800 0.074 0.000 2.539 709 G HA2 0.236 4.195 3.960 -0.002 0.000 0.258 709 G HA3 0.236 4.195 3.960 -0.002 0.000 0.258 709 G C -2.322 172.562 174.900 -0.025 0.000 1.202 709 G CA -1.001 44.089 45.100 -0.018 0.000 0.851 709 G HN 0.331 nan 8.290 nan 0.000 0.556 710 P HA 0.023 nan 4.420 nan 0.000 0.266 710 P C 0.424 177.705 177.300 -0.032 0.000 1.195 710 P CA -0.099 62.961 63.100 -0.067 0.000 0.768 710 P CB 1.145 32.793 31.700 -0.086 0.000 0.838 711 V N 4.548 124.465 119.914 0.004 0.000 2.843 711 V HA 0.013 4.132 4.120 -0.002 0.000 0.305 711 V C -0.057 176.070 176.094 0.054 0.000 1.065 711 V CA -0.049 62.277 62.300 0.043 0.000 1.116 711 V CB 0.955 32.834 31.823 0.093 0.000 0.968 711 V HN 0.242 nan 8.190 nan 0.000 0.487 712 V N 7.147 127.072 119.914 0.019 0.000 2.383 712 V HA 0.385 4.504 4.120 -0.002 0.000 0.275 712 V C -0.027 176.089 176.094 0.036 0.000 1.036 712 V CA -0.232 62.067 62.300 -0.001 0.000 0.889 712 V CB 1.366 33.119 31.823 -0.116 0.000 0.985 712 V HN 0.710 nan 8.190 nan 0.000 0.459 713 V N 5.657 125.590 119.914 0.032 0.000 2.555 713 V HA 0.727 4.846 4.120 -0.002 0.000 0.302 713 V C -0.477 175.617 176.094 -0.000 0.000 1.038 713 V CA -0.542 61.720 62.300 -0.064 0.000 0.887 713 V CB 1.712 33.477 31.823 -0.097 0.000 0.991 713 V HN 1.188 nan 8.190 nan 0.000 0.434 714 H N 2.023 121.019 119.070 -0.123 0.000 3.003 714 H HA 0.808 5.363 4.556 -0.002 0.000 0.327 714 H C -0.416 174.822 175.328 -0.150 0.000 1.353 714 H CA -0.208 55.771 56.048 -0.115 0.000 1.142 714 H CB 1.221 30.940 29.762 -0.072 0.000 1.864 714 H HN 0.795 nan 8.280 nan 0.000 0.529 715 C N -0.469 118.859 119.300 0.045 0.000 4.380 715 C HA 0.650 5.109 4.460 -0.002 0.000 0.230 715 C C 1.798 176.873 174.990 0.142 0.000 4.272 715 C CA 0.376 59.368 59.018 -0.043 0.000 1.705 715 C CB 0.845 28.428 27.740 -0.262 0.000 4.970 715 C HN 0.820 nan 8.230 nan 0.000 0.486 716 S N 0.276 115.981 115.700 0.008 0.000 2.398 716 S HA 0.283 4.752 4.470 -0.002 0.000 0.220 716 S C 1.754 176.427 174.600 0.121 0.000 1.046 716 S CA 1.412 59.666 58.200 0.090 0.000 0.953 716 S CB -0.523 62.721 63.200 0.073 0.000 0.856 716 S HN 1.117 nan 8.310 nan 0.000 0.506 717 A N -0.476 122.319 122.820 -0.041 0.000 2.197 717 A HA 0.558 4.877 4.320 -0.002 0.000 0.210 717 A C 1.441 178.995 177.584 -0.050 0.000 1.180 717 A CA 0.777 52.782 52.037 -0.054 0.000 0.846 717 A CB -0.540 18.281 19.000 -0.298 0.000 0.884 717 A HN 1.362 nan 8.150 nan 0.000 0.487 718 G N 0.159 108.911 108.800 -0.079 0.000 2.225 718 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.264 718 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.264 718 G C 0.565 175.408 174.900 -0.095 0.000 1.060 718 G CA 0.827 45.886 45.100 -0.069 0.000 0.833 718 G HN 1.380 nan 8.290 nan 0.000 0.498 719 I N -5.342 115.143 120.570 -0.141 0.000 4.676 719 I HA 0.399 4.568 4.170 -0.002 0.000 0.306 719 I C 1.897 177.933 176.117 -0.135 0.000 1.178 719 I CA 0.791 62.025 61.300 -0.110 0.000 1.335 719 I CB -0.444 37.505 38.000 -0.085 0.000 1.541 719 I HN 0.092 nan 8.210 nan 0.000 0.469 720 G N 1.878 110.536 108.800 -0.237 0.000 2.547 720 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.214 720 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.214 720 G C 1.638 176.350 174.900 -0.314 0.000 1.254 720 G CA 0.792 45.726 45.100 -0.277 0.000 0.817 720 G HN 0.224 nan 8.290 nan 0.000 0.551 721 R N 0.345 120.522 120.500 -0.539 0.000 2.075 721 R HA 0.000 4.339 4.340 -0.002 0.000 0.232 721 R C 3.073 179.063 176.300 -0.517 0.000 1.126 721 R CA 1.433 57.006 56.100 -0.879 0.000 0.963 721 R CB -0.284 29.148 30.300 -1.447 0.000 0.858 721 R HN 0.328 nan 8.270 nan 0.000 0.435 722 S N -0.033 115.464 115.700 -0.337 0.000 2.356 722 S HA -0.106 4.364 4.470 -0.002 0.000 0.223 722 S C 2.078 176.657 174.600 -0.034 0.000 1.032 722 S CA 1.287 59.391 58.200 -0.159 0.000 1.005 722 S CB -0.513 62.599 63.200 -0.146 0.000 0.867 722 S HN 0.608 nan 8.310 nan 0.000 0.449 723 G N 1.339 110.104 108.800 -0.058 0.000 2.442 723 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 723 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 723 G C 1.419 176.349 174.900 0.051 0.000 1.141 723 G CA 1.521 46.620 45.100 -0.001 0.000 0.763 723 G HN 0.497 nan 8.290 nan 0.000 0.554 724 T N 0.546 115.144 114.554 0.074 0.000 2.737 724 T HA -0.071 4.278 4.350 -0.002 0.000 0.265 724 T C 1.906 176.758 174.700 0.253 0.000 1.038 724 T CA 1.003 63.199 62.100 0.161 0.000 1.144 724 T CB -0.278 68.730 68.868 0.234 0.000 0.866 724 T HN 0.258 nan 8.240 nan 0.000 0.434 725 F N 1.608 121.678 119.950 0.200 0.000 2.069 725 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 725 F C 2.428 178.305 175.800 0.129 0.000 1.113 725 F CA 1.064 59.269 58.000 0.341 0.000 1.214 725 F CB -0.740 38.386 39.000 0.210 0.000 0.978 725 F HN 0.158 nan 8.300 nan 0.000 0.474 726 C N 0.149 119.453 119.300 0.007 0.000 2.440 726 C HA -0.108 4.351 4.460 -0.002 0.000 0.278 726 C C 2.637 177.517 174.990 -0.183 0.000 1.295 726 C CA 0.730 59.518 59.018 -0.385 0.000 1.738 726 C CB -1.496 25.829 27.740 -0.692 0.000 1.987 726 C HN 0.658 nan 8.230 nan 0.000 0.492 727 L N 2.074 123.274 121.223 -0.039 0.000 2.012 727 L HA -0.074 4.265 4.340 -0.002 0.000 0.210 727 L C 2.625 179.516 176.870 0.035 0.000 1.073 727 L CA 2.426 57.287 54.840 0.035 0.000 0.748 727 L CB -1.029 41.078 42.059 0.080 0.000 0.891 727 L HN 0.273 nan 8.230 nan 0.000 0.431 728 A N -0.663 122.181 122.820 0.040 0.000 1.851 728 A HA -0.319 4.000 4.320 -0.002 0.000 0.216 728 A C 2.103 179.700 177.584 0.022 0.000 1.195 728 A CA 2.081 54.155 52.037 0.062 0.000 0.622 728 A CB -1.256 17.853 19.000 0.182 0.000 0.831 728 A HN 0.599 nan 8.150 nan 0.000 0.444 729 D N -1.119 119.234 120.400 -0.078 0.000 2.103 729 D HA -0.149 4.490 4.640 -0.002 0.000 0.190 729 D C 1.985 178.302 176.300 0.029 0.000 0.997 729 D CA 2.316 56.269 54.000 -0.078 0.000 0.833 729 D CB -0.421 40.276 40.800 -0.172 0.000 0.961 729 D HN 0.348 nan 8.370 nan 0.000 0.447 730 T N -0.814 113.792 114.554 0.086 0.000 2.720 730 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 730 T C 2.236 176.972 174.700 0.061 0.000 1.037 730 T CA 1.398 63.565 62.100 0.111 0.000 1.144 730 T CB -0.735 68.227 68.868 0.157 0.000 0.864 730 T HN 0.310 nan 8.240 nan 0.000 0.444 731 C N 0.797 120.127 119.300 0.050 0.000 2.429 731 C HA 0.034 4.493 4.460 -0.002 0.000 0.277 731 C C 2.706 177.709 174.990 0.020 0.000 1.262 731 C CA 0.387 59.425 59.018 0.032 0.000 1.733 731 C CB -1.369 26.382 27.740 0.018 0.000 2.010 731 C HN 0.530 nan 8.230 nan 0.000 0.483 732 L N 0.146 121.384 121.223 0.026 0.000 2.131 732 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 732 L C 2.475 179.346 176.870 0.002 0.000 1.092 732 L CA 1.173 56.028 54.840 0.026 0.000 0.759 732 L CB -0.461 41.630 42.059 0.054 0.000 0.903 732 L HN 0.444 nan 8.230 nan 0.000 0.435 733 L N -0.828 120.395 121.223 0.000 0.000 1.988 733 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 733 L C 2.502 179.367 176.870 -0.008 0.000 1.071 733 L CA 1.232 56.063 54.840 -0.015 0.000 0.744 733 L CB -0.622 41.431 42.059 -0.010 0.000 0.893 733 L HN 0.235 nan 8.230 nan 0.000 0.433 734 L N -0.596 120.631 121.223 0.008 0.000 2.089 734 L HA -0.303 4.037 4.340 -0.002 0.000 0.213 734 L C 2.768 179.641 176.870 0.006 0.000 1.079 734 L CA 1.478 56.324 54.840 0.011 0.000 0.758 734 L CB -0.408 41.665 42.059 0.024 0.000 0.891 734 L HN 0.391 nan 8.230 nan 0.000 0.433 735 M N -1.290 118.312 119.600 0.003 0.000 2.099 735 M HA -0.198 4.281 4.480 -0.002 0.000 0.262 735 M C 1.939 178.234 176.300 -0.008 0.000 1.067 735 M CA 1.522 56.823 55.300 0.002 0.000 1.124 735 M CB -0.697 31.906 32.600 0.005 0.000 1.353 735 M HN 0.183 nan 8.290 nan 0.000 0.410 736 D N 0.938 121.328 120.400 -0.018 0.000 2.144 736 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 736 D C 1.915 178.200 176.300 -0.026 0.000 0.984 736 D CA 1.278 55.260 54.000 -0.030 0.000 0.834 736 D CB 0.040 40.813 40.800 -0.046 0.000 0.955 736 D HN 0.321 nan 8.370 nan 0.000 0.465 737 K N -0.082 120.306 120.400 -0.020 0.000 2.044 737 K HA -0.032 4.287 4.320 -0.002 0.000 0.204 737 K C 0.764 177.359 176.600 -0.009 0.000 1.049 737 K CA 0.341 56.619 56.287 -0.016 0.000 0.945 737 K CB 0.270 32.762 32.500 -0.014 0.000 0.724 737 K HN -0.054 nan 8.250 nan 0.000 0.440 738 R N 0.171 120.669 120.500 -0.003 0.000 2.641 738 R HA 0.081 4.420 4.340 -0.002 0.000 0.269 738 R C 1.469 177.770 176.300 0.001 0.000 1.074 738 R CA 0.378 56.480 56.100 0.002 0.000 1.133 738 R CB 0.766 31.072 30.300 0.010 0.000 1.029 738 R HN 0.130 nan 8.270 nan 0.000 0.488 739 K N 1.349 121.751 120.400 0.003 0.000 2.025 739 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 739 K C 0.586 177.190 176.600 0.006 0.000 1.049 739 K CA 2.007 58.295 56.287 0.002 0.000 0.933 739 K CB -0.479 32.023 32.500 0.004 0.000 0.714 739 K HN 0.771 nan 8.250 nan 0.000 0.438 740 D N -0.363 120.045 120.400 0.012 0.000 2.454 740 D HA 0.200 4.839 4.640 -0.002 0.000 0.225 740 D C -1.838 174.476 176.300 0.023 0.000 1.081 740 D CA -2.588 51.424 54.000 0.019 0.000 0.864 740 D CB 1.802 42.614 40.800 0.021 0.000 1.040 740 D HN 0.047 nan 8.370 nan 0.000 0.517 741 P HA -0.084 nan 4.420 nan 0.000 0.231 741 P C 0.783 178.106 177.300 0.040 0.000 1.158 741 P CA 0.435 63.553 63.100 0.030 0.000 0.763 741 P CB 0.456 32.175 31.700 0.033 0.000 0.805 742 S N 0.491 116.218 115.700 0.045 0.000 2.425 742 S HA -0.066 4.403 4.470 -0.002 0.000 0.225 742 S C 2.028 176.653 174.600 0.043 0.000 1.024 742 S CA 1.190 59.419 58.200 0.048 0.000 0.951 742 S CB -0.723 62.508 63.200 0.052 0.000 0.796 742 S HN 0.375 nan 8.310 nan 0.000 0.498 743 S N 1.410 117.132 115.700 0.038 0.000 2.488 743 S HA -0.054 4.415 4.470 -0.002 0.000 0.246 743 S C 0.674 175.298 174.600 0.040 0.000 0.992 743 S CA 0.241 58.463 58.200 0.038 0.000 0.963 743 S CB -0.837 62.381 63.200 0.031 0.000 0.754 743 S HN 0.193 nan 8.310 nan 0.000 0.519 744 V N 3.182 123.117 119.914 0.035 0.000 2.421 744 V HA 0.193 4.312 4.120 -0.002 0.000 0.271 744 V C 0.225 176.347 176.094 0.047 0.000 1.031 744 V CA -0.262 62.058 62.300 0.033 0.000 1.032 744 V CB 0.386 32.217 31.823 0.013 0.000 1.009 744 V HN 0.323 nan 8.190 nan 0.000 0.477 745 D N 5.344 125.785 120.400 0.068 0.000 2.456 745 D HA 0.225 4.865 4.640 -0.002 0.000 0.219 745 D C 1.184 177.553 176.300 0.115 0.000 1.126 745 D CA -0.488 53.571 54.000 0.098 0.000 0.890 745 D CB 0.784 41.638 40.800 0.090 0.000 1.025 745 D HN 0.286 nan 8.370 nan 0.000 0.511 746 I N 3.202 123.855 120.570 0.139 0.000 2.194 746 I HA -0.281 3.888 4.170 -0.002 0.000 0.246 746 I C 2.160 178.388 176.117 0.185 0.000 1.093 746 I CA 1.185 62.581 61.300 0.160 0.000 1.355 746 I CB -0.684 37.459 38.000 0.239 0.000 1.046 746 I HN 0.464 nan 8.210 nan 0.000 0.413 747 K N 1.528 122.047 120.400 0.199 0.000 2.057 747 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 747 K C 2.286 178.970 176.600 0.141 0.000 1.050 747 K CA 1.537 57.930 56.287 0.176 0.000 0.935 747 K CB -0.066 32.530 32.500 0.160 0.000 0.715 747 K HN 0.144 nan 8.250 nan 0.000 0.439 748 K N 0.346 120.820 120.400 0.122 0.000 2.057 748 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 748 K C 1.864 178.535 176.600 0.119 0.000 1.049 748 K CA 1.486 57.836 56.287 0.106 0.000 0.931 748 K CB 0.026 32.580 32.500 0.090 0.000 0.714 748 K HN 0.036 nan 8.250 nan 0.000 0.440 749 V N 1.679 121.667 119.914 0.123 0.000 2.295 749 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 749 V C 2.301 178.489 176.094 0.156 0.000 1.049 749 V CA 1.587 63.966 62.300 0.132 0.000 1.024 749 V CB -0.502 31.390 31.823 0.116 0.000 0.648 749 V HN 0.381 nan 8.190 nan 0.000 0.447 750 L N -0.438 120.878 121.223 0.156 0.000 2.083 750 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 750 L C 2.131 179.107 176.870 0.176 0.000 1.083 750 L CA 1.783 56.724 54.840 0.168 0.000 0.752 750 L CB -0.575 41.589 42.059 0.176 0.000 0.899 750 L HN 0.203 nan 8.230 nan 0.000 0.433 751 L N -0.673 120.643 121.223 0.155 0.000 2.093 751 L HA -0.181 4.159 4.340 -0.002 0.000 0.208 751 L C 2.598 179.568 176.870 0.167 0.000 1.085 751 L CA 1.559 56.483 54.840 0.139 0.000 0.755 751 L CB -0.518 41.603 42.059 0.102 0.000 0.904 751 L HN 0.442 nan 8.230 nan 0.000 0.435 752 E N 0.340 120.648 120.200 0.180 0.000 2.077 752 E HA -0.298 4.051 4.350 -0.002 0.000 0.193 752 E C 2.300 179.115 176.600 0.359 0.000 0.989 752 E CA 1.417 57.951 56.400 0.223 0.000 0.800 752 E CB -0.057 29.769 29.700 0.211 0.000 0.746 752 E HN 0.381 nan 8.360 nan 0.000 0.452 753 M N 0.233 120.040 119.600 0.345 0.000 2.159 753 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 753 M C 2.127 178.711 176.300 0.473 0.000 1.063 753 M CA 1.384 56.935 55.300 0.419 0.000 1.110 753 M CB 0.076 32.829 32.600 0.255 0.000 1.374 753 M HN -0.039 nan 8.290 nan 0.000 0.411 754 R N -0.213 120.488 120.500 0.335 0.000 2.285 754 R HA -0.081 4.258 4.340 -0.002 0.000 0.213 754 R C 1.769 178.318 176.300 0.416 0.000 1.068 754 R CA 0.695 56.991 56.100 0.326 0.000 1.004 754 R CB -0.115 30.325 30.300 0.232 0.000 0.873 754 R HN 0.432 nan 8.270 nan 0.000 0.467 755 K N -0.369 120.232 120.400 0.336 0.000 2.280 755 K HA -0.106 4.213 4.320 -0.002 0.000 0.202 755 K C 0.982 177.742 176.600 0.267 0.000 1.047 755 K CA 1.170 57.598 56.287 0.235 0.000 0.942 755 K CB 0.111 32.529 32.500 -0.136 0.000 0.739 755 K HN 0.131 nan 8.250 nan 0.000 0.457 756 F N -0.420 119.815 119.950 0.474 0.000 2.656 756 F HA 0.215 4.741 4.527 -0.002 0.000 0.291 756 F C 0.890 176.858 175.800 0.280 0.000 1.122 756 F CA -0.168 58.052 58.000 0.366 0.000 1.427 756 F CB 0.449 39.555 39.000 0.176 0.000 1.125 756 F HN -0.222 nan 8.300 nan 0.000 0.583 757 R N 0.816 121.543 120.500 0.378 0.000 2.668 757 R HA 0.465 4.804 4.340 -0.002 0.000 0.272 757 R C -0.839 175.437 176.300 -0.039 0.000 1.019 757 R CA -0.820 55.223 56.100 -0.094 0.000 0.894 757 R CB 1.767 32.048 30.300 -0.031 0.000 1.228 757 R HN 0.097 nan 8.270 nan 0.000 0.460 758 M N 1.263 120.655 119.600 -0.347 0.000 2.228 758 M HA 0.416 4.895 4.480 -0.002 0.000 0.326 758 M C 0.911 177.221 176.300 0.017 0.000 1.122 758 M CA 0.871 56.157 55.300 -0.024 0.000 1.161 758 M CB 0.871 33.437 32.600 -0.056 0.000 1.437 758 M HN 0.771 nan 8.290 nan 0.000 0.465 759 G N 1.977 110.824 108.800 0.079 0.000 2.296 759 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.282 759 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.282 759 G C -0.054 174.894 174.900 0.081 0.000 1.014 759 G CA 0.255 45.401 45.100 0.077 0.000 0.812 759 G HN 0.766 nan 8.290 nan 0.000 0.508 760 L N -0.046 121.231 121.223 0.090 0.000 2.584 760 L HA 0.327 4.666 4.340 -0.002 0.000 0.272 760 L C 1.296 178.243 176.870 0.129 0.000 1.195 760 L CA 0.180 55.069 54.840 0.082 0.000 0.920 760 L CB 0.088 42.207 42.059 0.100 0.000 1.173 760 L HN 0.351 nan 8.230 nan 0.000 0.489 761 I N 3.156 123.778 120.570 0.087 0.000 7.690 761 I HA -0.227 3.942 4.170 -0.002 0.000 0.126 761 I C 0.632 176.868 176.117 0.198 0.000 1.844 761 I CA 0.069 61.435 61.300 0.110 0.000 2.037 761 I CB -0.142 37.958 38.000 0.166 0.000 3.696 761 I HN 0.794 nan 8.210 nan 0.000 0.169 762 Q N 2.686 122.540 119.800 0.089 0.000 2.408 762 Q HA 0.118 4.457 4.340 -0.002 0.000 0.205 762 Q C 0.928 177.022 176.000 0.157 0.000 0.919 762 Q CA 1.373 57.301 55.803 0.208 0.000 0.932 762 Q CB 0.879 29.706 28.738 0.148 0.000 1.058 762 Q HN 0.855 nan 8.270 nan 0.000 0.517 763 T N -5.007 109.440 114.554 -0.178 0.000 2.887 763 T HA 0.651 5.000 4.350 -0.002 0.000 0.292 763 T C 0.728 174.929 174.700 -0.831 0.000 1.087 763 T CA -0.194 61.687 62.100 -0.365 0.000 1.009 763 T CB 1.700 70.516 68.868 -0.087 0.000 1.203 763 T HN -0.102 nan 8.240 nan 0.000 0.518 764 A N 0.286 122.714 122.820 -0.654 0.000 2.015 764 A HA 0.058 4.377 4.320 -0.002 0.000 0.219 764 A C 1.863 179.238 177.584 -0.348 0.000 1.163 764 A CA 1.767 53.518 52.037 -0.477 0.000 0.646 764 A CB -1.055 17.886 19.000 -0.098 0.000 0.806 764 A HN 0.904 nan 8.150 nan 0.000 0.448 765 D N -0.735 119.499 120.400 -0.278 0.000 2.234 765 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 765 D C 2.072 178.244 176.300 -0.214 0.000 0.962 765 D CA 0.901 54.744 54.000 -0.262 0.000 0.855 765 D CB -0.105 40.604 40.800 -0.151 0.000 0.951 765 D HN 0.558 nan 8.370 nan 0.000 0.500 766 Q N -0.563 119.130 119.800 -0.179 0.000 2.172 766 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 766 Q C 1.962 177.922 176.000 -0.068 0.000 0.964 766 Q CA 0.481 56.234 55.803 -0.083 0.000 0.855 766 Q CB 0.093 28.805 28.738 -0.043 0.000 0.918 766 Q HN 0.262 nan 8.270 nan 0.000 0.444 767 L N 0.916 122.040 121.223 -0.165 0.000 2.056 767 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 767 L C 2.375 179.115 176.870 -0.215 0.000 1.078 767 L CA 1.696 56.489 54.840 -0.079 0.000 0.749 767 L CB -0.369 41.688 42.059 -0.004 0.000 0.901 767 L HN 0.024 nan 8.230 nan 0.000 0.433 768 R N -1.201 118.932 120.500 -0.611 0.000 2.080 768 R HA -0.269 4.070 4.340 -0.002 0.000 0.236 768 R C 2.364 178.469 176.300 -0.324 0.000 1.137 768 R CA 2.186 57.580 56.100 -1.178 0.000 0.943 768 R CB -0.868 28.567 30.300 -1.441 0.000 0.846 768 R HN 0.373 nan 8.270 nan 0.000 0.431 769 F N 1.428 121.186 119.950 -0.319 0.000 2.115 769 F HA -0.279 4.247 4.527 -0.002 0.000 0.300 769 F C 2.288 177.979 175.800 -0.181 0.000 1.092 769 F CA 2.154 60.014 58.000 -0.234 0.000 1.245 769 F CB -0.306 38.508 39.000 -0.310 0.000 0.995 769 F HN 0.070 nan 8.300 nan 0.000 0.481 770 S N -0.641 115.086 115.700 0.045 0.000 2.354 770 S HA -0.285 4.184 4.470 -0.002 0.000 0.219 770 S C 1.766 176.383 174.600 0.029 0.000 1.035 770 S CA 1.534 59.746 58.200 0.020 0.000 1.037 770 S CB -1.046 62.210 63.200 0.093 0.000 0.956 770 S HN 0.555 nan 8.310 nan 0.000 0.428 771 Y N 1.425 121.762 120.300 0.062 0.000 2.139 771 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 771 Y C 2.201 178.143 175.900 0.069 0.000 1.179 771 Y CA 1.521 59.747 58.100 0.210 0.000 1.161 771 Y CB -0.330 38.443 38.460 0.522 0.000 0.970 771 Y HN 0.178 nan 8.280 nan 0.000 0.511 772 L N -0.143 121.142 121.223 0.103 0.000 1.961 772 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 772 L C 2.558 179.192 176.870 -0.393 0.000 1.072 772 L CA 2.173 56.799 54.840 -0.356 0.000 0.749 772 L CB -1.481 40.305 42.059 -0.456 0.000 0.889 772 L HN 0.207 nan 8.230 nan 0.000 0.432 773 A N -0.865 121.650 122.820 -0.507 0.000 1.884 773 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 773 A C 2.241 179.758 177.584 -0.113 0.000 1.197 773 A CA 2.741 54.571 52.037 -0.346 0.000 0.637 773 A CB -1.405 17.375 19.000 -0.366 0.000 0.827 773 A HN 0.369 nan 8.150 nan 0.000 0.450 774 V N 0.082 119.945 119.914 -0.085 0.000 2.231 774 V HA -0.355 3.764 4.120 -0.002 0.000 0.250 774 V C 2.425 178.500 176.094 -0.031 0.000 1.058 774 V CA 2.355 64.634 62.300 -0.036 0.000 1.022 774 V CB -0.859 30.912 31.823 -0.086 0.000 0.640 774 V HN 0.591 nan 8.190 nan 0.000 0.445 775 I N -0.377 120.138 120.570 -0.090 0.000 2.163 775 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 775 I C 2.671 178.828 176.117 0.066 0.000 1.085 775 I CA 2.187 63.472 61.300 -0.025 0.000 1.347 775 I CB -0.212 37.699 38.000 -0.150 0.000 1.044 775 I HN 0.477 nan 8.210 nan 0.000 0.408 776 E N 0.644 120.812 120.200 -0.053 0.000 2.006 776 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 776 E C 2.189 178.778 176.600 -0.018 0.000 0.993 776 E CA 1.310 57.689 56.400 -0.034 0.000 0.808 776 E CB -0.390 29.262 29.700 -0.081 0.000 0.764 776 E HN 0.457 nan 8.360 nan 0.000 0.449 777 G N 0.196 109.053 108.800 0.094 0.000 2.516 777 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.221 777 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.221 777 G C 1.495 176.513 174.900 0.197 0.000 1.107 777 G CA 0.822 46.084 45.100 0.271 0.000 0.747 777 G HN 0.410 nan 8.290 nan 0.000 0.567 778 A N 0.632 123.479 122.820 0.044 0.000 2.015 778 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 778 A C 2.258 179.682 177.584 -0.267 0.000 1.163 778 A CA 1.722 53.748 52.037 -0.018 0.000 0.646 778 A CB -0.243 18.807 19.000 0.084 0.000 0.806 778 A HN 0.405 nan 8.150 nan 0.000 0.448 779 K N -0.620 119.471 120.400 -0.515 0.000 1.977 779 K HA -0.206 4.113 4.320 -0.002 0.000 0.218 779 K C 1.621 177.850 176.600 -0.619 0.000 1.051 779 K CA 2.053 57.834 56.287 -0.842 0.000 0.953 779 K CB -0.640 31.255 32.500 -1.009 0.000 0.727 779 K HN 0.504 nan 8.250 nan 0.000 0.445 780 F N 1.464 121.390 119.950 -0.040 0.000 2.069 780 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 780 F C 2.362 178.170 175.800 0.015 0.000 1.113 780 F CA 0.838 58.855 58.000 0.029 0.000 1.214 780 F CB -0.835 38.261 39.000 0.160 0.000 0.978 780 F HN -0.025 nan 8.300 nan 0.000 0.474 781 I N 1.331 122.027 120.570 0.210 0.000 2.052 781 I HA -0.324 3.845 4.170 -0.002 0.000 0.235 781 I C 2.501 178.602 176.117 -0.027 0.000 1.046 781 I CA 2.196 63.532 61.300 0.060 0.000 1.308 781 I CB -1.428 36.601 38.000 0.048 0.000 1.031 781 I HN 0.324 nan 8.210 nan 0.000 0.395 782 M N 0.149 119.701 119.600 -0.079 0.000 2.700 782 M HA 0.252 4.731 4.480 -0.002 0.000 0.249 782 M C 0.857 177.085 176.300 -0.119 0.000 1.082 782 M CA 0.970 56.207 55.300 -0.106 0.000 1.077 782 M CB -0.727 31.787 32.600 -0.143 0.000 1.477 782 M HN 0.308 nan 8.290 nan 0.000 0.529 783 G N 0.000 108.738 108.800 -0.103 0.000 5.446 783 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 783 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 783 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 783 G HN 0.000 nan 8.290 nan 0.000 0.925