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 3ig2_1_D DATA FIRST_RESID 504 DATA SEQUENCE DKSNKLQNLV AEQLVGCGFN EILNNSLTRA AYYDGLESYP SKNLVXLLNP DATA SEQUENCE LSADLNCXRQ TLLFGGLESI AHNANRXXAD LKFFEFGNCY HFDXXXXXXX DATA SEQUENCE XXXAPYSEDY HLGLWVTGXX XSNSWAHADE XTSVYELKAY VENIFKRLGL DATA SEQUENCE DLHSLVVGNL SDDIYSTALT VNTKGGKRLA TFGVVTKKXL KAFDVDNEVY DATA SEQUENCE YADLNWKEL 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 504 D HA 0.000 nan 4.640 nan 0.000 0.175 504 D C 0.000 176.309 176.300 0.015 0.000 2.045 504 D CA 0.000 54.002 54.000 0.003 0.000 0.868 504 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 505 K N 0.839 121.245 120.400 0.011 0.000 2.009 505 K HA 0.021 4.342 4.320 0.001 0.000 0.210 505 K C 2.604 179.235 176.600 0.051 0.000 1.049 505 K CA 2.694 58.988 56.287 0.012 0.000 0.929 505 K CB -1.358 31.132 32.500 -0.016 0.000 0.714 505 K HN 0.751 nan 8.250 nan 0.000 0.440 506 S N 1.093 116.839 115.700 0.077 0.000 2.353 506 S HA -0.243 4.227 4.470 0.001 0.000 0.222 506 S C 2.063 176.800 174.600 0.230 0.000 1.035 506 S CA 1.668 60.006 58.200 0.229 0.000 1.025 506 S CB -0.489 62.838 63.200 0.212 0.000 0.902 506 S HN 0.697 nan 8.310 nan 0.000 0.440 507 N N 1.399 120.149 118.700 0.083 0.000 2.069 507 N HA -0.119 4.622 4.740 0.001 0.000 0.191 507 N C 2.144 177.668 175.510 0.023 0.000 1.031 507 N CA 1.919 54.978 53.050 0.016 0.000 0.852 507 N CB -0.823 37.656 38.487 -0.013 0.000 1.018 507 N HN 0.666 nan 8.380 nan 0.000 0.423 508 K N 1.714 122.139 120.400 0.042 0.000 2.026 508 K HA -0.003 4.317 4.320 0.001 0.000 0.208 508 K C 2.343 178.989 176.600 0.076 0.000 1.048 508 K CA 0.999 57.311 56.287 0.041 0.000 0.929 508 K CB -1.178 31.341 32.500 0.031 0.000 0.713 508 K HN 0.143 nan 8.250 nan 0.000 0.439 509 L N 0.593 121.897 121.223 0.136 0.000 2.141 509 L HA -0.188 4.153 4.340 0.001 0.000 0.209 509 L C 3.074 180.160 176.870 0.361 0.000 1.094 509 L CA 1.203 56.180 54.840 0.227 0.000 0.763 509 L CB -0.270 41.906 42.059 0.196 0.000 0.908 509 L HN 0.491 nan 8.230 nan 0.000 0.437 510 Q N -0.112 119.848 119.800 0.266 0.000 2.084 510 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 510 Q C 2.003 177.890 176.000 -0.189 0.000 0.978 510 Q CA 1.708 57.367 55.803 -0.240 0.000 0.844 510 Q CB -0.102 28.260 28.738 -0.627 0.000 0.898 510 Q HN 0.505 nan 8.270 nan 0.000 0.426 511 N N 0.148 118.805 118.700 -0.072 0.000 2.084 511 N HA -0.150 4.591 4.740 0.001 0.000 0.190 511 N C 1.501 177.025 175.510 0.022 0.000 1.030 511 N CA 0.947 53.984 53.050 -0.021 0.000 0.849 511 N CB -0.251 38.233 38.487 -0.003 0.000 1.012 511 N HN 0.070 nan 8.380 nan 0.000 0.423 512 L N 0.284 121.536 121.223 0.048 0.000 1.994 512 L HA -0.058 4.282 4.340 0.001 0.000 0.208 512 L C 2.218 179.117 176.870 0.047 0.000 1.071 512 L CA 1.015 55.886 54.840 0.053 0.000 0.745 512 L CB -1.085 41.013 42.059 0.065 0.000 0.892 512 L HN 0.000 nan 8.230 nan 0.000 0.431 513 V N -0.160 119.814 119.914 0.099 0.000 2.392 513 V HA -0.324 3.796 4.120 0.001 0.000 0.249 513 V C 2.698 178.721 176.094 -0.118 0.000 1.059 513 V CA 1.628 63.964 62.300 0.060 0.000 1.051 513 V CB -1.169 30.819 31.823 0.275 0.000 0.658 513 V HN 0.507 nan 8.190 nan 0.000 0.455 514 A N -0.433 122.364 122.820 -0.039 0.000 1.855 514 A HA -0.248 4.073 4.320 0.001 0.000 0.215 514 A C 2.175 179.734 177.584 -0.042 0.000 1.191 514 A CA 1.883 53.872 52.037 -0.080 0.000 0.613 514 A CB -0.538 18.615 19.000 0.254 0.000 0.829 514 A HN 0.584 nan 8.150 nan 0.000 0.442 515 E N -0.778 119.433 120.200 0.018 0.000 2.085 515 E HA -0.278 4.072 4.350 0.001 0.000 0.194 515 E C 2.271 178.874 176.600 0.005 0.000 0.994 515 E CA 1.531 57.951 56.400 0.034 0.000 0.801 515 E CB -0.152 29.570 29.700 0.036 0.000 0.743 515 E HN 0.793 nan 8.360 nan 0.000 0.453 516 Q N 0.481 120.259 119.800 -0.036 0.000 2.084 516 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 516 Q C 2.140 178.091 176.000 -0.081 0.000 0.978 516 Q CA 1.127 56.904 55.803 -0.043 0.000 0.844 516 Q CB 0.020 28.726 28.738 -0.053 0.000 0.898 516 Q HN 0.306 nan 8.270 nan 0.000 0.426 517 L N -0.333 120.747 121.223 -0.238 0.000 2.109 517 L HA -0.119 4.222 4.340 0.001 0.000 0.207 517 L C 2.359 179.245 176.870 0.028 0.000 1.086 517 L CA 0.398 55.018 54.840 -0.366 0.000 0.760 517 L CB -0.168 41.246 42.059 -1.075 0.000 0.910 517 L HN 0.120 nan 8.230 nan 0.000 0.437 518 V N 0.190 120.161 119.914 0.095 0.000 2.343 518 V HA -0.211 3.910 4.120 0.001 0.000 0.247 518 V C 2.587 178.777 176.094 0.160 0.000 1.051 518 V CA 1.988 64.420 62.300 0.220 0.000 1.036 518 V CB -1.259 30.689 31.823 0.208 0.000 0.654 518 V HN 0.574 nan 8.190 nan 0.000 0.451 519 G N -1.762 107.103 108.800 0.107 0.000 2.501 519 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 519 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 519 G C 1.332 176.305 174.900 0.121 0.000 1.114 519 G CA 1.200 46.357 45.100 0.095 0.000 0.757 519 G HN 0.574 nan 8.290 nan 0.000 0.559 520 C N 0.309 119.711 119.300 0.169 0.000 2.754 520 C HA 0.539 4.999 4.460 0.001 0.000 0.276 520 C C 1.956 177.077 174.990 0.218 0.000 1.264 520 C CA -0.031 59.130 59.018 0.239 0.000 1.700 520 C CB -0.921 27.034 27.740 0.358 0.000 1.885 520 C HN 0.780 nan 8.230 nan 0.000 0.607 521 G N 0.399 109.305 108.800 0.178 0.000 2.132 521 G HA2 -0.238 3.722 3.960 0.001 0.000 0.228 521 G HA3 -0.238 3.722 3.960 0.001 0.000 0.228 521 G C -0.094 174.847 174.900 0.070 0.000 1.000 521 G CA -0.448 44.713 45.100 0.101 0.000 0.693 521 G HN 0.452 nan 8.290 nan 0.000 0.515 522 F N 1.115 121.112 119.950 0.079 0.000 2.389 522 F HA 0.419 4.947 4.527 0.001 0.000 0.337 522 F C 1.100 177.064 175.800 0.273 0.000 1.112 522 F CA -0.285 57.825 58.000 0.182 0.000 1.192 522 F CB 0.791 39.934 39.000 0.238 0.000 1.185 522 F HN 0.011 nan 8.300 nan 0.000 0.552 523 N N 1.991 120.965 118.700 0.457 0.000 2.400 523 N HA 0.118 4.858 4.740 0.001 0.000 0.288 523 N C -1.144 174.407 175.510 0.068 0.000 1.024 523 N CA -0.667 52.551 53.050 0.280 0.000 0.894 523 N CB 1.785 40.416 38.487 0.240 0.000 1.173 523 N HN 0.621 nan 8.380 nan 0.000 0.487 524 E N 3.334 123.363 120.200 -0.286 0.000 2.229 524 E HA 0.247 4.598 4.350 0.001 0.000 0.283 524 E C -0.386 175.925 176.600 -0.481 0.000 1.030 524 E CA -0.498 55.395 56.400 -0.846 0.000 0.836 524 E CB 0.645 29.827 29.700 -0.863 0.000 1.068 524 E HN 0.494 nan 8.360 nan 0.000 0.401 525 I N 1.301 121.582 120.570 -0.482 0.000 2.982 525 I HA 0.613 4.783 4.170 0.001 0.000 0.312 525 I C -1.253 174.699 176.117 -0.275 0.000 1.041 525 I CA -1.354 59.692 61.300 -0.424 0.000 1.053 525 I CB 1.445 39.066 38.000 -0.632 0.000 1.248 525 I HN 0.430 nan 8.210 nan 0.000 0.471 526 L N 2.995 124.082 121.223 -0.227 0.000 2.441 526 L HA 0.553 4.893 4.340 0.001 0.000 0.270 526 L C -1.487 175.311 176.870 -0.119 0.000 0.973 526 L CA 0.113 54.876 54.840 -0.128 0.000 0.842 526 L CB 1.459 43.465 42.059 -0.088 0.000 1.239 526 L HN 0.757 nan 8.230 nan 0.000 0.406 527 N N 2.770 121.424 118.700 -0.077 0.000 2.335 527 N HA 0.502 5.242 4.740 0.001 0.000 0.304 527 N C -1.000 174.517 175.510 0.012 0.000 1.135 527 N CA -0.924 52.096 53.050 -0.050 0.000 0.817 527 N CB 1.008 39.458 38.487 -0.062 0.000 1.294 527 N HN 0.542 nan 8.380 nan 0.000 0.497 528 N N -0.126 118.589 118.700 0.025 0.000 2.492 528 N HA 0.032 4.772 4.740 0.001 0.000 0.260 528 N C 0.381 175.942 175.510 0.086 0.000 1.215 528 N CA 0.229 53.307 53.050 0.046 0.000 0.923 528 N CB 0.791 39.298 38.487 0.034 0.000 1.092 528 N HN 0.456 nan 8.380 nan 0.000 0.448 529 S N 0.761 116.518 115.700 0.096 0.000 2.428 529 S HA 0.071 4.541 4.470 0.001 0.000 0.230 529 S C 0.963 175.618 174.600 0.091 0.000 1.014 529 S CA 0.186 58.468 58.200 0.138 0.000 0.957 529 S CB 0.033 63.335 63.200 0.171 0.000 0.784 529 S HN 0.393 nan 8.310 nan 0.000 0.499 530 L N 1.705 122.954 121.223 0.043 0.000 2.410 530 L HA 0.288 4.628 4.340 0.001 0.000 0.273 530 L C 0.541 177.443 176.870 0.053 0.000 1.152 530 L CA 0.113 54.964 54.840 0.018 0.000 0.855 530 L CB 0.880 42.933 42.059 -0.010 0.000 1.129 530 L HN 0.072 nan 8.230 nan 0.000 0.463 531 T N 2.818 117.403 114.554 0.051 0.000 2.681 531 T HA 0.467 4.817 4.350 0.001 0.000 0.296 531 T C -0.899 173.777 174.700 -0.039 0.000 1.157 531 T CA -0.784 61.362 62.100 0.077 0.000 1.025 531 T CB 1.295 70.314 68.868 0.253 0.000 1.441 531 T HN 0.522 nan 8.240 nan 0.000 0.504 532 R N 1.146 121.521 120.500 -0.208 0.000 2.255 532 R HA 0.597 4.938 4.340 0.001 0.000 0.326 532 R C 1.124 177.336 176.300 -0.147 0.000 0.986 532 R CA -0.194 55.688 56.100 -0.364 0.000 0.847 532 R CB 1.244 31.030 30.300 -0.858 0.000 1.111 532 R HN 0.696 nan 8.270 nan 0.000 0.452 533 A N 3.162 125.959 122.820 -0.038 0.000 1.986 533 A HA -0.239 4.081 4.320 0.001 0.000 0.220 533 A C 2.115 179.778 177.584 0.131 0.000 1.171 533 A CA 2.113 54.197 52.037 0.080 0.000 0.640 533 A CB -0.419 18.587 19.000 0.009 0.000 0.811 533 A HN 0.835 nan 8.150 nan 0.000 0.451 534 A N -1.385 121.421 122.820 -0.023 0.000 2.019 534 A HA -0.091 4.230 4.320 0.001 0.000 0.219 534 A C 1.961 179.569 177.584 0.040 0.000 1.164 534 A CA 1.469 53.498 52.037 -0.013 0.000 0.644 534 A CB -0.761 18.190 19.000 -0.081 0.000 0.805 534 A HN 0.563 nan 8.150 nan 0.000 0.449 535 Y N -1.299 118.920 120.300 -0.134 0.000 2.315 535 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 535 Y C 1.779 177.401 175.900 -0.463 0.000 1.154 535 Y CA 0.826 58.638 58.100 -0.481 0.000 1.229 535 Y CB -1.031 36.913 38.460 -0.859 0.000 0.980 535 Y HN 0.558 nan 8.280 nan 0.000 0.540 536 Y N -0.879 119.487 120.300 0.111 0.000 2.462 536 Y HA 0.113 4.664 4.550 0.001 0.000 0.261 536 Y C 0.528 176.503 175.900 0.125 0.000 1.146 536 Y CA -0.790 57.419 58.100 0.182 0.000 1.283 536 Y CB -0.063 38.535 38.460 0.230 0.000 1.090 536 Y HN -0.192 nan 8.280 nan 0.000 0.526 537 D N 0.605 121.121 120.400 0.194 0.000 2.520 537 D HA 0.173 4.814 4.640 0.001 0.000 0.243 537 D C 1.263 177.628 176.300 0.109 0.000 1.160 537 D CA 1.881 55.954 54.000 0.123 0.000 0.877 537 D CB 0.487 41.328 40.800 0.067 0.000 1.150 537 D HN 0.544 nan 8.370 nan 0.000 0.494 538 G N 2.394 111.260 108.800 0.110 0.000 2.199 538 G HA2 -0.277 3.684 3.960 0.001 0.000 0.254 538 G HA3 -0.277 3.684 3.960 0.001 0.000 0.254 538 G C 0.498 175.466 174.900 0.112 0.000 0.982 538 G CA -0.070 45.086 45.100 0.093 0.000 0.632 538 G HN 0.505 nan 8.290 nan 0.000 0.529 539 L N 0.248 121.568 121.223 0.161 0.000 2.456 539 L HA 0.405 4.745 4.340 0.001 0.000 0.272 539 L C 1.567 178.531 176.870 0.156 0.000 1.189 539 L CA 0.222 55.172 54.840 0.183 0.000 0.846 539 L CB 1.069 43.302 42.059 0.289 0.000 1.111 539 L HN 0.284 nan 8.230 nan 0.000 0.475 540 E N 0.075 120.345 120.200 0.117 0.000 2.201 540 E HA -0.096 4.255 4.350 0.001 0.000 0.193 540 E C 1.894 178.519 176.600 0.042 0.000 0.957 540 E CA 0.868 57.315 56.400 0.077 0.000 0.858 540 E CB 0.389 30.122 29.700 0.055 0.000 0.816 540 E HN 0.767 nan 8.360 nan 0.000 0.475 541 S N -0.739 114.971 115.700 0.017 0.000 2.395 541 S HA -0.055 4.416 4.470 0.001 0.000 0.225 541 S C 0.305 174.645 174.600 -0.433 0.000 1.027 541 S CA 0.395 58.490 58.200 -0.175 0.000 0.965 541 S CB -0.120 62.985 63.200 -0.158 0.000 0.812 541 S HN 0.174 nan 8.310 nan 0.000 0.482 542 Y N 3.146 123.576 120.300 0.216 0.000 2.787 542 Y HA 0.524 5.074 4.550 0.001 0.000 0.352 542 Y C -2.833 173.275 175.900 0.346 0.000 1.027 542 Y CA -3.062 55.224 58.100 0.309 0.000 1.219 542 Y CB 0.940 39.659 38.460 0.431 0.000 1.110 542 Y HN 0.173 nan 8.280 nan 0.000 0.614 543 P HA 0.088 nan 4.420 nan 0.000 0.275 543 P C 0.869 178.293 177.300 0.208 0.000 1.227 543 P CA 0.204 63.443 63.100 0.231 0.000 0.781 543 P CB 1.940 33.727 31.700 0.144 0.000 0.906 544 S N 2.421 118.239 115.700 0.197 0.000 2.380 544 S HA -0.227 4.243 4.470 0.001 0.000 0.229 544 S C 1.575 176.225 174.600 0.083 0.000 1.043 544 S CA 2.078 60.357 58.200 0.132 0.000 1.038 544 S CB -0.651 62.627 63.200 0.130 0.000 0.872 544 S HN 0.640 nan 8.310 nan 0.000 0.456 545 K N 0.989 121.448 120.400 0.098 0.000 2.281 545 K HA -0.039 4.282 4.320 0.001 0.000 0.203 545 K C 0.833 177.525 176.600 0.154 0.000 1.046 545 K CA 1.817 58.171 56.287 0.112 0.000 0.938 545 K CB -0.431 32.130 32.500 0.101 0.000 0.737 545 K HN 0.344 nan 8.250 nan 0.000 0.458 546 N N 0.509 119.262 118.700 0.089 0.000 2.314 546 N HA 0.165 4.906 4.740 0.001 0.000 0.200 546 N C -0.667 174.856 175.510 0.021 0.000 1.135 546 N CA -0.271 52.777 53.050 -0.003 0.000 0.835 546 N CB 0.256 38.659 38.487 -0.140 0.000 0.989 546 N HN 0.066 nan 8.380 nan 0.000 0.478 547 L N 1.226 122.466 121.223 0.028 0.000 2.380 547 L HA 0.219 4.560 4.340 0.001 0.000 0.273 547 L C 0.450 177.341 176.870 0.036 0.000 1.138 547 L CA -0.455 54.362 54.840 -0.039 0.000 0.832 547 L CB 0.874 42.850 42.059 -0.138 0.000 1.124 547 L HN -0.074 nan 8.230 nan 0.000 0.454 551 L N 2.649 123.828 121.223 -0.073 0.000 2.483 551 L HA 0.327 4.667 4.340 0.001 0.000 0.276 551 L C 0.414 177.253 176.870 -0.050 0.000 1.213 551 L CA 0.529 55.334 54.840 -0.058 0.000 0.843 551 L CB -0.024 42.003 42.059 -0.053 0.000 1.107 551 L HN 0.696 nan 8.230 nan 0.000 0.487 552 N N 3.191 121.865 118.700 -0.043 0.000 2.669 552 N HA -0.171 4.569 4.740 0.001 0.000 0.266 552 N C -1.953 173.532 175.510 -0.041 0.000 1.024 552 N CA 0.846 53.874 53.050 -0.038 0.000 0.766 552 N CB -0.727 37.740 38.487 -0.034 0.000 0.898 552 N HN 0.562 nan 8.380 nan 0.000 0.548 553 P HA -0.056 nan 4.420 nan 0.000 0.229 553 P C 1.669 178.943 177.300 -0.043 0.000 1.160 553 P CA 0.434 63.506 63.100 -0.047 0.000 0.777 553 P CB 0.329 32.000 31.700 -0.048 0.000 0.814 554 L N 0.314 121.514 121.223 -0.037 0.000 2.217 554 L HA -0.072 4.269 4.340 0.001 0.000 0.211 554 L C 2.340 179.189 176.870 -0.035 0.000 1.107 554 L CA 1.810 56.629 54.840 -0.034 0.000 0.783 554 L CB -0.802 41.240 42.059 -0.028 0.000 0.919 554 L HN 0.107 nan 8.230 nan 0.000 0.442 555 S N -1.240 114.439 115.700 -0.035 0.000 2.575 555 S HA 0.356 4.827 4.470 0.001 0.000 0.215 555 S C 0.617 175.195 174.600 -0.037 0.000 0.966 555 S CA -0.082 58.098 58.200 -0.034 0.000 0.911 555 S CB 0.132 63.313 63.200 -0.030 0.000 0.780 555 S HN 0.192 nan 8.310 nan 0.000 0.514 556 A N 0.587 123.381 122.820 -0.043 0.000 2.371 556 A HA 0.653 4.973 4.320 0.001 0.000 0.311 556 A C 0.173 177.723 177.584 -0.056 0.000 1.068 556 A CA -0.578 51.431 52.037 -0.047 0.000 0.744 556 A CB 1.252 20.223 19.000 -0.048 0.000 1.239 556 A HN 0.109 nan 8.150 nan 0.000 0.435 557 D N 1.152 121.517 120.400 -0.059 0.000 2.091 557 D HA -0.013 4.627 4.640 0.001 0.000 0.199 557 D C 0.391 176.636 176.300 -0.091 0.000 0.980 557 D CA 1.262 55.217 54.000 -0.075 0.000 0.831 557 D CB -0.006 40.753 40.800 -0.068 0.000 0.987 557 D HN 0.544 nan 8.370 nan 0.000 0.460 558 L N 1.584 122.763 121.223 -0.073 0.000 2.283 558 L HA 0.277 4.618 4.340 0.001 0.000 0.287 558 L C 0.125 176.956 176.870 -0.064 0.000 1.073 558 L CA -0.281 54.518 54.840 -0.069 0.000 0.822 558 L CB 0.604 42.635 42.059 -0.047 0.000 1.186 558 L HN 0.160 nan 8.230 nan 0.000 0.436 559 N N 1.986 120.645 118.700 -0.067 0.000 2.184 559 N HA 0.126 4.866 4.740 0.001 0.000 0.234 559 N C -0.371 175.101 175.510 -0.064 0.000 1.282 559 N CA -0.393 52.619 53.050 -0.064 0.000 0.877 559 N CB 0.285 38.734 38.487 -0.063 0.000 1.184 559 N HN 0.575 nan 8.380 nan 0.000 0.510 563 Q N 0.637 120.550 119.800 0.188 0.000 2.391 563 Q HA 0.100 4.440 4.340 0.001 0.000 0.211 563 Q C -0.269 175.681 176.000 -0.084 0.000 0.908 563 Q CA 1.062 56.938 55.803 0.122 0.000 0.920 563 Q CB 0.887 29.681 28.738 0.094 0.000 1.056 563 Q HN 0.628 nan 8.270 nan 0.000 0.523 564 T N -1.471 112.993 114.554 -0.149 0.000 2.903 564 T HA 0.369 4.720 4.350 0.001 0.000 0.299 564 T C 0.453 175.030 174.700 -0.205 0.000 1.093 564 T CA -0.633 61.179 62.100 -0.480 0.000 1.002 564 T CB 1.130 69.368 68.868 -1.050 0.000 1.127 564 T HN 0.163 nan 8.240 nan 0.000 0.488 565 L N 3.270 124.413 121.223 -0.134 0.000 2.395 565 L HA 0.123 4.464 4.340 0.001 0.000 0.218 565 L C 2.311 179.270 176.870 0.148 0.000 1.130 565 L CA 0.368 55.269 54.840 0.102 0.000 0.826 565 L CB -0.392 41.823 42.059 0.259 0.000 0.941 565 L HN 0.616 nan 8.230 nan 0.000 0.451 566 L N -0.136 120.931 121.223 -0.260 0.000 2.013 566 L HA -0.226 4.114 4.340 0.001 0.000 0.212 566 L C 2.266 178.885 176.870 -0.419 0.000 1.073 566 L CA 2.119 56.599 54.840 -0.601 0.000 0.753 566 L CB -0.524 40.727 42.059 -1.347 0.000 0.890 566 L HN 0.005 nan 8.230 nan 0.000 0.432 567 F N 0.367 120.106 119.950 -0.352 0.000 2.186 567 F HA 0.074 4.602 4.527 0.001 0.000 0.299 567 F C 2.577 178.149 175.800 -0.380 0.000 1.090 567 F CA 0.898 58.538 58.000 -0.600 0.000 1.307 567 F CB -1.742 36.967 39.000 -0.485 0.000 1.019 567 F HN 0.180 nan 8.300 nan 0.000 0.489 568 G N -0.050 108.760 108.800 0.018 0.000 2.469 568 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 568 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 568 G C 2.067 176.794 174.900 -0.288 0.000 1.136 568 G CA 0.998 46.068 45.100 -0.050 0.000 0.759 568 G HN 0.526 nan 8.290 nan 0.000 0.562 569 G N 0.774 109.277 108.800 -0.495 0.000 2.402 569 G HA2 -0.094 3.866 3.960 0.001 0.000 0.216 569 G HA3 -0.094 3.866 3.960 0.001 0.000 0.216 569 G C 1.801 176.299 174.900 -0.670 0.000 1.162 569 G CA 0.671 45.055 45.100 -1.192 0.000 0.777 569 G HN 0.422 nan 8.290 nan 0.000 0.539 570 L N 0.208 121.169 121.223 -0.437 0.000 2.042 570 L HA -0.096 4.244 4.340 0.001 0.000 0.210 570 L C 2.872 179.655 176.870 -0.145 0.000 1.076 570 L CA 1.420 56.072 54.840 -0.313 0.000 0.749 570 L CB -0.569 41.135 42.059 -0.591 0.000 0.893 570 L HN 0.300 nan 8.230 nan 0.000 0.432 571 E N -0.029 120.111 120.200 -0.099 0.000 2.085 571 E HA -0.194 4.156 4.350 0.001 0.000 0.194 571 E C 2.320 178.899 176.600 -0.035 0.000 0.994 571 E CA 1.636 58.052 56.400 0.027 0.000 0.801 571 E CB -0.092 29.653 29.700 0.075 0.000 0.743 571 E HN 0.391 nan 8.360 nan 0.000 0.453 572 S N 0.763 116.387 115.700 -0.127 0.000 2.368 572 S HA -0.131 4.339 4.470 0.001 0.000 0.225 572 S C 2.056 176.686 174.600 0.050 0.000 1.030 572 S CA 0.820 58.941 58.200 -0.132 0.000 0.999 572 S CB -0.181 62.805 63.200 -0.357 0.000 0.844 572 S HN 0.191 nan 8.310 nan 0.000 0.459 573 I N 1.835 122.465 120.570 0.101 0.000 2.142 573 I HA -0.217 3.953 4.170 0.001 0.000 0.240 573 I C 2.790 178.938 176.117 0.051 0.000 1.078 573 I CA 1.171 62.544 61.300 0.122 0.000 1.343 573 I CB -0.602 37.395 38.000 -0.005 0.000 1.046 573 I HN 0.271 nan 8.210 nan 0.000 0.405 574 A N -0.068 122.768 122.820 0.027 0.000 1.948 574 A HA -0.321 4.000 4.320 0.001 0.000 0.220 574 A C 2.361 179.960 177.584 0.026 0.000 1.177 574 A CA 2.554 54.609 52.037 0.030 0.000 0.636 574 A CB -1.720 17.312 19.000 0.054 0.000 0.815 574 A HN 0.684 nan 8.150 nan 0.000 0.449 575 H N -1.484 117.600 119.070 0.023 0.000 2.548 575 H HA 0.263 4.820 4.556 0.001 0.000 0.265 575 H C 0.994 176.332 175.328 0.016 0.000 0.969 575 H CA 0.476 56.531 56.048 0.012 0.000 1.155 575 H CB -0.622 29.138 29.762 -0.004 0.000 1.394 575 H HN 0.680 nan 8.280 nan 0.000 0.570 576 N N 0.399 119.125 118.700 0.043 0.000 2.442 576 N HA 0.348 5.088 4.740 0.001 0.000 0.265 576 N C 1.616 177.147 175.510 0.035 0.000 1.138 576 N CA 0.420 53.507 53.050 0.061 0.000 0.956 576 N CB 0.931 39.507 38.487 0.149 0.000 1.067 576 N HN 0.393 nan 8.380 nan 0.000 0.474 577 A N 3.794 126.629 122.820 0.025 0.000 1.986 577 A HA -0.183 4.138 4.320 0.001 0.000 0.220 577 A C 1.320 178.912 177.584 0.013 0.000 1.171 577 A CA 1.372 53.418 52.037 0.014 0.000 0.640 577 A CB -0.212 18.794 19.000 0.010 0.000 0.811 577 A HN 0.795 nan 8.150 nan 0.000 0.451 578 N N -0.442 118.270 118.700 0.020 0.000 2.251 578 N HA 0.049 4.790 4.740 0.001 0.000 0.217 578 N C 0.655 176.163 175.510 -0.003 0.000 1.124 578 N CA 0.094 53.150 53.050 0.010 0.000 0.843 578 N CB -0.013 38.482 38.487 0.014 0.000 1.024 578 N HN 0.773 nan 8.380 nan 0.000 0.501 583 D N 0.244 120.595 120.400 -0.082 0.000 2.593 583 D HA 0.340 4.981 4.640 0.001 0.000 0.241 583 D C -0.644 175.556 176.300 -0.166 0.000 1.257 583 D CA 0.074 54.020 54.000 -0.091 0.000 0.828 583 D CB 0.243 41.009 40.800 -0.058 0.000 1.049 583 D HN 0.211 nan 8.370 nan 0.000 0.490 584 L N 1.231 122.303 121.223 -0.252 0.000 2.313 584 L HA 0.304 4.645 4.340 0.001 0.000 0.282 584 L C 0.042 176.592 176.870 -0.533 0.000 1.092 584 L CA 0.164 54.717 54.840 -0.478 0.000 0.831 584 L CB 1.022 42.636 42.059 -0.742 0.000 1.159 584 L HN -0.212 nan 8.230 nan 0.000 0.442 585 K N 4.437 124.497 120.400 -0.566 0.000 2.535 585 K HA 0.613 4.933 4.320 0.001 0.000 0.253 585 K C -1.291 175.216 176.600 -0.155 0.000 0.953 585 K CA -0.198 55.637 56.287 -0.754 0.000 0.863 585 K CB 1.459 32.948 32.500 -1.685 0.000 1.111 585 K HN 0.072 nan 8.250 nan 0.000 0.431 586 F N 3.135 123.218 119.950 0.222 0.000 2.546 586 F HA 0.587 5.115 4.527 0.001 0.000 0.320 586 F C -0.333 175.936 175.800 0.782 0.000 1.076 586 F CA -1.798 56.437 58.000 0.392 0.000 0.928 586 F CB 1.167 40.265 39.000 0.164 0.000 1.189 586 F HN 0.402 nan 8.300 nan 0.000 0.465 587 F N -0.164 120.150 119.950 0.606 0.000 2.588 587 F HA 0.791 5.319 4.527 0.001 0.000 0.310 587 F C -1.242 174.704 175.800 0.244 0.000 1.082 587 F CA -0.948 57.258 58.000 0.344 0.000 0.929 587 F CB 2.142 41.100 39.000 -0.070 0.000 1.254 587 F HN 0.522 nan 8.300 nan 0.000 0.455 588 E N 2.769 123.126 120.200 0.263 0.000 2.278 588 E HA 0.426 4.776 4.350 0.001 0.000 0.272 588 E C -2.193 174.342 176.600 -0.107 0.000 0.890 588 E CA -0.686 55.764 56.400 0.083 0.000 0.770 588 E CB 1.559 31.398 29.700 0.231 0.000 1.212 588 E HN 0.627 nan 8.360 nan 0.000 0.415 589 F N 2.346 122.247 119.950 -0.082 0.000 2.404 589 F HA 0.693 5.221 4.527 0.001 0.000 0.345 589 F C 0.922 176.513 175.800 -0.349 0.000 1.110 589 F CA 0.311 58.104 58.000 -0.344 0.000 1.130 589 F CB 2.095 40.895 39.000 -0.333 0.000 1.129 589 F HN 0.514 nan 8.300 nan 0.000 0.500 590 G N 2.538 111.098 108.800 -0.400 0.000 2.616 590 G HA2 0.236 4.197 3.960 0.001 0.000 0.294 590 G HA3 0.236 4.197 3.960 0.001 0.000 0.294 590 G C -1.842 173.019 174.900 -0.065 0.000 1.489 590 G CA -1.182 43.841 45.100 -0.127 0.000 0.836 590 G HN 0.553 nan 8.290 nan 0.000 0.527 591 N N -0.547 118.259 118.700 0.176 0.000 2.513 591 N HA 0.437 5.178 4.740 0.001 0.000 0.268 591 N C -0.211 175.292 175.510 -0.012 0.000 1.180 591 N CA 0.164 53.282 53.050 0.114 0.000 0.948 591 N CB 0.926 39.458 38.487 0.074 0.000 1.083 591 N HN 0.490 nan 8.380 nan 0.000 0.455 592 C N 1.835 121.075 119.300 -0.100 0.000 2.595 592 C HA 0.538 4.998 4.460 0.001 0.000 0.338 592 C C -0.809 173.961 174.990 -0.367 0.000 1.219 592 C CA -0.737 58.231 59.018 -0.083 0.000 1.811 592 C CB 0.181 27.912 27.740 -0.015 0.000 2.313 592 C HN 0.622 nan 8.230 nan 0.000 0.499 593 Y N 0.326 120.742 120.300 0.194 0.000 2.462 593 Y HA 0.574 5.125 4.550 0.001 0.000 0.346 593 Y C 0.135 176.206 175.900 0.284 0.000 0.976 593 Y CA -0.478 57.756 58.100 0.224 0.000 1.044 593 Y CB 1.225 39.781 38.460 0.159 0.000 1.230 593 Y HN 0.680 nan 8.280 nan 0.000 0.455 594 H N 3.076 122.351 119.070 0.343 0.000 2.865 594 H HA 0.335 4.892 4.556 0.001 0.000 0.362 594 H C -2.143 173.399 175.328 0.357 0.000 1.114 594 H CA -0.896 55.327 56.048 0.292 0.000 1.208 594 H CB 1.875 31.767 29.762 0.217 0.000 1.727 594 H HN 0.651 nan 8.280 nan 0.000 0.534 595 F N 4.227 124.015 119.950 -0.271 0.000 2.458 595 F HA 0.280 4.808 4.527 0.001 0.000 0.336 595 F C -0.266 175.313 175.800 -0.369 0.000 1.114 595 F CA -0.599 57.273 58.000 -0.214 0.000 0.987 595 F CB 1.044 39.975 39.000 -0.115 0.000 1.130 595 F HN 0.569 nan 8.300 nan 0.000 0.458 608 P HA 0.055 nan 4.420 nan 0.000 0.225 608 P C -0.109 177.098 177.300 -0.154 0.000 1.156 608 P CA 1.084 64.059 63.100 -0.208 0.000 0.787 608 P CB 0.010 31.527 31.700 -0.306 0.000 0.802 609 Y N 0.904 121.334 120.300 0.217 0.000 2.334 609 Y HA 0.435 4.985 4.550 0.001 0.000 0.328 609 Y C 1.076 177.110 175.900 0.223 0.000 1.130 609 Y CA -0.580 57.678 58.100 0.264 0.000 1.163 609 Y CB 1.439 40.050 38.460 0.251 0.000 1.207 609 Y HN -0.089 nan 8.280 nan 0.000 0.471 610 S N 1.226 117.182 115.700 0.427 0.000 2.564 610 S HA 0.576 5.047 4.470 0.001 0.000 0.274 610 S C -1.318 173.439 174.600 0.262 0.000 1.124 610 S CA -1.088 57.290 58.200 0.297 0.000 0.869 610 S CB 2.227 65.558 63.200 0.218 0.000 1.105 610 S HN 0.706 nan 8.310 nan 0.000 0.472 611 E N 1.074 121.361 120.200 0.145 0.000 2.199 611 E HA 0.458 4.808 4.350 0.001 0.000 0.265 611 E C -1.576 175.021 176.600 -0.004 0.000 0.882 611 E CA -0.554 55.809 56.400 -0.061 0.000 0.759 611 E CB 1.038 30.735 29.700 -0.006 0.000 1.148 611 E HN 0.687 nan 8.360 nan 0.000 0.412 612 D N 2.738 123.136 120.400 -0.004 0.000 2.527 612 D HA 0.180 4.821 4.640 0.001 0.000 0.233 612 D C -1.423 175.008 176.300 0.218 0.000 1.063 612 D CA -0.413 53.656 54.000 0.115 0.000 0.880 612 D CB 1.430 42.322 40.800 0.153 0.000 1.457 612 D HN 0.394 nan 8.370 nan 0.000 0.475 613 Y N 1.405 121.728 120.300 0.038 0.000 2.330 613 Y HA 0.258 4.809 4.550 0.001 0.000 0.336 613 Y C -0.240 175.675 175.900 0.026 0.000 1.036 613 Y CA -0.069 58.093 58.100 0.103 0.000 1.125 613 Y CB 0.739 39.292 38.460 0.156 0.000 1.194 613 Y HN 0.264 nan 8.280 nan 0.000 0.469 614 H N 5.506 124.478 119.070 -0.163 0.000 2.747 614 H HA 0.406 4.963 4.556 0.001 0.000 0.371 614 H C -1.552 173.576 175.328 -0.333 0.000 1.161 614 H CA -1.018 54.964 56.048 -0.109 0.000 1.167 614 H CB 2.645 32.375 29.762 -0.052 0.000 1.732 614 H HN 0.544 nan 8.280 nan 0.000 0.544 615 L N 1.659 122.777 121.223 -0.176 0.000 2.298 615 L HA 0.504 4.844 4.340 0.001 0.000 0.284 615 L C -0.007 176.643 176.870 -0.368 0.000 1.013 615 L CA -0.163 54.369 54.840 -0.512 0.000 0.824 615 L CB 1.015 42.671 42.059 -0.672 0.000 1.221 615 L HN 0.729 nan 8.230 nan 0.000 0.418 616 G N 5.832 114.402 108.800 -0.383 0.000 2.388 616 G HA2 0.642 4.603 3.960 0.001 0.000 0.330 616 G HA3 0.642 4.603 3.960 0.001 0.000 0.330 616 G C -1.312 173.177 174.900 -0.685 0.000 1.142 616 G CA -0.638 44.072 45.100 -0.650 0.000 0.908 616 G HN 0.628 nan 8.290 nan 0.000 0.473 617 L N 0.933 121.658 121.223 -0.829 0.000 2.362 617 L HA 0.594 4.934 4.340 0.001 0.000 0.271 617 L C -0.846 175.842 176.870 -0.302 0.000 1.002 617 L CA -0.923 53.731 54.840 -0.309 0.000 0.818 617 L CB 2.403 44.339 42.059 -0.205 0.000 1.298 617 L HN 0.425 nan 8.230 nan 0.000 0.420 618 W N 2.797 124.288 121.300 0.319 0.000 2.619 618 W HA 0.585 5.245 4.660 0.001 0.000 0.327 618 W C -1.303 175.276 176.519 0.099 0.000 1.027 618 W CA -0.650 56.840 57.345 0.242 0.000 1.233 618 W CB 2.369 31.961 29.460 0.220 0.000 1.370 618 W HN 0.092 nan 8.180 nan 0.000 0.453 619 V N 2.842 122.925 119.914 0.282 0.000 2.444 619 V HA 0.297 4.418 4.120 0.001 0.000 0.294 619 V C 0.379 176.569 176.094 0.159 0.000 1.022 619 V CA -0.493 61.895 62.300 0.147 0.000 0.850 619 V CB 1.876 33.852 31.823 0.255 0.000 0.992 619 V HN 0.542 nan 8.190 nan 0.000 0.426 620 T N 2.026 116.578 114.554 -0.004 0.000 2.907 620 T HA 0.857 5.208 4.350 0.001 0.000 0.284 620 T C 0.185 174.919 174.700 0.057 0.000 1.004 620 T CA -0.145 61.942 62.100 -0.021 0.000 1.063 620 T CB 1.921 70.719 68.868 -0.117 0.000 0.992 620 T HN 0.946 nan 8.240 nan 0.000 0.483 626 N N 2.038 120.777 118.700 0.065 0.000 2.094 626 N HA -0.040 4.701 4.740 0.001 0.000 0.191 626 N C 0.948 176.522 175.510 0.106 0.000 1.023 626 N CA 1.769 54.866 53.050 0.077 0.000 0.857 626 N CB -0.715 37.816 38.487 0.073 0.000 1.013 626 N HN 0.849 nan 8.380 nan 0.000 0.426 627 S N -0.885 114.894 115.700 0.131 0.000 2.601 627 S HA 0.046 4.516 4.470 0.001 0.000 0.271 627 S C 1.112 175.813 174.600 0.168 0.000 1.305 627 S CA -0.855 57.451 58.200 0.177 0.000 1.022 627 S CB 1.061 64.398 63.200 0.228 0.000 0.940 627 S HN 0.406 nan 8.310 nan 0.000 0.525 628 W N 1.994 123.301 121.300 0.012 0.000 2.335 628 W HA -0.208 4.452 4.660 0.001 0.000 0.311 628 W C 2.157 178.629 176.519 -0.079 0.000 1.213 628 W CA 1.842 59.173 57.345 -0.022 0.000 1.274 628 W CB -0.888 28.557 29.460 -0.025 0.000 1.148 628 W HN 0.914 nan 8.180 nan 0.000 0.498 629 A N 0.004 122.824 122.820 0.001 0.000 1.917 629 A HA -0.237 4.083 4.320 0.001 0.000 0.219 629 A C 1.401 178.651 177.584 -0.556 0.000 1.182 629 A CA 1.772 53.599 52.037 -0.350 0.000 0.633 629 A CB -1.317 17.364 19.000 -0.531 0.000 0.819 629 A HN 0.507 nan 8.150 nan 0.000 0.448 630 H N -1.358 117.686 119.070 -0.044 0.000 2.503 630 H HA 0.495 5.052 4.556 0.001 0.000 0.296 630 H C 1.617 176.897 175.328 -0.079 0.000 1.097 630 H CA 0.387 56.403 56.048 -0.053 0.000 1.055 630 H CB -0.185 29.567 29.762 -0.015 0.000 1.580 630 H HN 0.529 nan 8.280 nan 0.000 0.546 631 A N 1.364 124.119 122.820 -0.109 0.000 2.015 631 A HA -0.158 4.162 4.320 0.001 0.000 0.219 631 A C 1.795 179.315 177.584 -0.106 0.000 1.163 631 A CA 1.304 53.263 52.037 -0.131 0.000 0.646 631 A CB -0.162 18.666 19.000 -0.288 0.000 0.806 631 A HN 0.364 nan 8.150 nan 0.000 0.448 632 D N -0.937 119.394 120.400 -0.116 0.000 2.332 632 D HA 0.339 4.980 4.640 0.001 0.000 0.244 632 D C 0.401 176.680 176.300 -0.034 0.000 1.136 632 D CA 1.073 55.022 54.000 -0.086 0.000 0.884 632 D CB -0.582 40.154 40.800 -0.106 0.000 0.906 632 D HN 0.613 nan 8.370 nan 0.000 0.520 636 S N 2.352 117.935 115.700 -0.195 0.000 2.625 636 S HA 0.587 5.057 4.470 0.001 0.000 0.271 636 S C 1.252 175.371 174.600 -0.803 0.000 1.161 636 S CA -0.170 57.844 58.200 -0.309 0.000 0.820 636 S CB 0.985 64.173 63.200 -0.020 0.000 1.137 636 S HN 1.452 nan 8.310 nan 0.000 0.470 637 V N 0.306 119.765 119.914 -0.757 0.000 2.720 637 V HA -0.104 4.016 4.120 0.001 0.000 0.256 637 V C 1.449 177.248 176.094 -0.490 0.000 1.082 637 V CA 1.496 63.389 62.300 -0.679 0.000 1.101 637 V CB -1.392 30.179 31.823 -0.420 0.000 0.693 637 V HN 0.836 nan 8.190 nan 0.000 0.479 638 Y N 0.831 121.013 120.300 -0.197 0.000 2.439 638 Y HA 0.045 4.596 4.550 0.001 0.000 0.292 638 Y C 2.651 178.426 175.900 -0.207 0.000 1.130 638 Y CA 1.555 59.570 58.100 -0.141 0.000 1.254 638 Y CB -0.316 38.077 38.460 -0.112 0.000 1.000 638 Y HN 0.373 nan 8.280 nan 0.000 0.554 639 E N 0.027 120.143 120.200 -0.140 0.000 2.106 639 E HA -0.200 4.151 4.350 0.001 0.000 0.192 639 E C 1.990 178.420 176.600 -0.283 0.000 0.984 639 E CA 0.806 57.055 56.400 -0.251 0.000 0.806 639 E CB -0.162 29.430 29.700 -0.180 0.000 0.750 639 E HN 0.351 nan 8.360 nan 0.000 0.458 640 L N 1.616 122.762 121.223 -0.128 0.000 2.056 640 L HA -0.148 4.193 4.340 0.001 0.000 0.207 640 L C 2.255 178.971 176.870 -0.255 0.000 1.078 640 L CA 1.859 56.696 54.840 -0.004 0.000 0.749 640 L CB -0.421 41.646 42.059 0.014 0.000 0.901 640 L HN -0.065 nan 8.230 nan 0.000 0.433 641 K N -0.685 119.520 120.400 -0.324 0.000 2.103 641 K HA -0.194 4.127 4.320 0.001 0.000 0.207 641 K C 1.948 178.328 176.600 -0.367 0.000 1.048 641 K CA 1.356 57.359 56.287 -0.474 0.000 0.930 641 K CB -0.197 32.265 32.500 -0.062 0.000 0.716 641 K HN 0.458 nan 8.250 nan 0.000 0.444 642 A N 0.463 123.119 122.820 -0.273 0.000 1.877 642 A HA -0.171 4.150 4.320 0.001 0.000 0.216 642 A C 1.898 179.309 177.584 -0.287 0.000 1.186 642 A CA 1.398 53.268 52.037 -0.278 0.000 0.620 642 A CB -0.919 17.885 19.000 -0.326 0.000 0.822 642 A HN 0.397 nan 8.150 nan 0.000 0.443 643 Y N 0.028 120.211 120.300 -0.195 0.000 2.151 643 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 643 Y C 2.643 178.319 175.900 -0.373 0.000 1.166 643 Y CA 1.245 59.213 58.100 -0.221 0.000 1.163 643 Y CB -1.006 37.372 38.460 -0.138 0.000 0.974 643 Y HN 0.094 nan 8.280 nan 0.000 0.511 644 V N -0.126 119.554 119.914 -0.390 0.000 2.307 644 V HA -0.278 3.843 4.120 0.001 0.000 0.245 644 V C 2.317 177.926 176.094 -0.809 0.000 1.045 644 V CA 2.103 63.959 62.300 -0.741 0.000 1.024 644 V CB -0.605 30.552 31.823 -1.109 0.000 0.651 644 V HN 0.388 nan 8.190 nan 0.000 0.449 645 E N 0.459 120.346 120.200 -0.521 0.000 2.058 645 E HA -0.282 4.069 4.350 0.001 0.000 0.194 645 E C 2.048 178.576 176.600 -0.119 0.000 0.997 645 E CA 1.713 57.973 56.400 -0.234 0.000 0.801 645 E CB -0.103 29.528 29.700 -0.115 0.000 0.746 645 E HN 0.576 nan 8.360 nan 0.000 0.450 646 N N 0.416 119.035 118.700 -0.135 0.000 2.223 646 N HA -0.145 4.596 4.740 0.001 0.000 0.185 646 N C 1.855 177.334 175.510 -0.051 0.000 1.016 646 N CA 0.988 53.998 53.050 -0.066 0.000 0.863 646 N CB -0.199 38.261 38.487 -0.046 0.000 0.983 646 N HN 0.304 nan 8.380 nan 0.000 0.429 647 I N -0.046 120.452 120.570 -0.120 0.000 2.202 647 I HA -0.227 3.943 4.170 0.001 0.000 0.242 647 I C 1.644 177.815 176.117 0.091 0.000 1.091 647 I CA 0.747 62.012 61.300 -0.058 0.000 1.368 647 I CB -0.220 37.695 38.000 -0.141 0.000 1.058 647 I HN -0.057 nan 8.210 nan 0.000 0.410 648 F N 1.601 121.512 119.950 -0.065 0.000 2.095 648 F HA -0.224 4.304 4.527 0.001 0.000 0.298 648 F C 2.473 178.236 175.800 -0.062 0.000 1.104 648 F CA 1.371 59.329 58.000 -0.070 0.000 1.232 648 F CB -1.041 37.913 39.000 -0.078 0.000 0.987 648 F HN 0.017 nan 8.300 nan 0.000 0.475 649 K N -0.561 119.924 120.400 0.142 0.000 2.097 649 K HA -0.164 4.157 4.320 0.001 0.000 0.205 649 K C 2.173 178.796 176.600 0.039 0.000 1.050 649 K CA 0.933 57.256 56.287 0.060 0.000 0.938 649 K CB -0.187 32.331 32.500 0.030 0.000 0.718 649 K HN -0.077 nan 8.250 nan 0.000 0.442 650 R N 1.402 121.928 120.500 0.043 0.000 2.193 650 R HA -0.013 4.328 4.340 0.001 0.000 0.229 650 R C 1.529 177.848 176.300 0.031 0.000 1.110 650 R CA 1.088 57.209 56.100 0.035 0.000 0.988 650 R CB -0.240 30.083 30.300 0.039 0.000 0.871 650 R HN 0.169 nan 8.270 nan 0.000 0.458 651 L N -1.234 120.008 121.223 0.032 0.000 2.592 651 L HA 0.288 4.628 4.340 0.001 0.000 0.227 651 L C 0.876 177.722 176.870 -0.040 0.000 1.127 651 L CA 0.402 55.230 54.840 -0.019 0.000 0.884 651 L CB 0.007 42.032 42.059 -0.056 0.000 1.065 651 L HN 0.457 nan 8.230 nan 0.000 0.457 652 G N 1.301 110.090 108.800 -0.018 0.000 2.182 652 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 652 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 652 G C -0.209 174.659 174.900 -0.053 0.000 1.042 652 G CA -0.224 44.858 45.100 -0.029 0.000 0.775 652 G HN 0.140 nan 8.290 nan 0.000 0.501 653 L N 0.917 122.101 121.223 -0.065 0.000 2.380 653 L HA 0.528 4.868 4.340 0.001 0.000 0.273 653 L C 0.381 177.189 176.870 -0.102 0.000 1.138 653 L CA -0.716 54.046 54.840 -0.129 0.000 0.832 653 L CB 1.178 43.095 42.059 -0.237 0.000 1.124 653 L HN 0.221 nan 8.230 nan 0.000 0.454 654 D N 3.592 123.931 120.400 -0.103 0.000 2.359 654 D HA 0.045 4.685 4.640 0.001 0.000 0.250 654 D C 1.061 177.300 176.300 -0.102 0.000 1.264 654 D CA -0.189 53.774 54.000 -0.062 0.000 0.911 654 D CB 0.556 41.340 40.800 -0.026 0.000 1.056 654 D HN 0.399 nan 8.370 nan 0.000 0.499 655 L N 3.387 124.526 121.223 -0.139 0.000 2.187 655 L HA -0.166 4.174 4.340 0.001 0.000 0.213 655 L C 1.568 178.297 176.870 -0.234 0.000 1.100 655 L CA 1.628 56.345 54.840 -0.206 0.000 0.765 655 L CB -0.870 41.041 42.059 -0.246 0.000 0.904 655 L HN 0.603 nan 8.230 nan 0.000 0.437 656 H N -2.329 116.724 119.070 -0.028 0.000 2.551 656 H HA 0.037 4.594 4.556 0.001 0.000 0.266 656 H C 2.176 177.484 175.328 -0.033 0.000 0.977 656 H CA 0.757 56.791 56.048 -0.023 0.000 1.163 656 H CB 0.107 29.857 29.762 -0.020 0.000 1.381 656 H HN 0.377 nan 8.280 nan 0.000 0.581 657 S N 0.341 116.061 115.700 0.033 0.000 2.496 657 S HA 0.032 4.503 4.470 0.001 0.000 0.224 657 S C 0.755 175.335 174.600 -0.034 0.000 0.996 657 S CA -0.109 58.086 58.200 -0.008 0.000 0.927 657 S CB -0.101 63.075 63.200 -0.041 0.000 0.774 657 S HN 0.185 nan 8.310 nan 0.000 0.524 658 L N 2.557 123.749 121.223 -0.052 0.000 2.410 658 L HA 0.339 4.679 4.340 0.001 0.000 0.273 658 L C -0.558 176.299 176.870 -0.022 0.000 1.152 658 L CA -0.542 54.262 54.840 -0.060 0.000 0.855 658 L CB 0.954 42.965 42.059 -0.080 0.000 1.129 658 L HN 0.054 nan 8.230 nan 0.000 0.463 659 V N 4.850 124.750 119.914 -0.022 0.000 2.311 659 V HA 0.215 4.336 4.120 0.001 0.000 0.275 659 V C 0.077 176.167 176.094 -0.006 0.000 1.022 659 V CA -0.522 61.772 62.300 -0.011 0.000 0.830 659 V CB 1.720 33.534 31.823 -0.015 0.000 1.012 659 V HN 0.533 nan 8.190 nan 0.000 0.452 660 V N 4.355 124.269 119.914 0.001 0.000 2.435 660 V HA 1.029 5.149 4.120 0.001 0.000 0.290 660 V C 0.290 176.368 176.094 -0.027 0.000 1.030 660 V CA 0.256 62.553 62.300 -0.005 0.000 0.881 660 V CB 1.273 33.108 31.823 0.020 0.000 0.983 660 V HN 0.784 nan 8.190 nan 0.000 0.445 661 G N 3.972 112.742 108.800 -0.050 0.000 2.685 661 G HA2 0.522 4.483 3.960 0.001 0.000 0.298 661 G HA3 0.522 4.483 3.960 0.001 0.000 0.298 661 G C -1.077 173.769 174.900 -0.092 0.000 1.277 661 G CA -1.069 43.997 45.100 -0.055 0.000 0.986 661 G HN 0.792 nan 8.290 nan 0.000 0.487 662 N N -0.069 118.585 118.700 -0.076 0.000 2.361 662 N HA 0.497 5.238 4.740 0.001 0.000 0.302 662 N C -1.396 174.065 175.510 -0.082 0.000 1.074 662 N CA -0.422 52.572 53.050 -0.094 0.000 0.850 662 N CB 2.714 41.164 38.487 -0.062 0.000 1.228 662 N HN 0.226 nan 8.380 nan 0.000 0.491 663 L N 0.819 121.979 121.223 -0.106 0.000 2.436 663 L HA 0.349 4.690 4.340 0.001 0.000 0.268 663 L C -0.895 175.964 176.870 -0.019 0.000 0.974 663 L CA -0.366 54.438 54.840 -0.059 0.000 0.826 663 L CB 2.059 44.067 42.059 -0.084 0.000 1.291 663 L HN 0.459 nan 8.230 nan 0.000 0.406 664 S N 3.515 119.233 115.700 0.030 0.000 2.605 664 S HA 0.511 4.982 4.470 0.001 0.000 0.308 664 S C -1.279 173.374 174.600 0.088 0.000 1.113 664 S CA -0.569 57.669 58.200 0.063 0.000 1.049 664 S CB 1.208 64.431 63.200 0.039 0.000 1.001 664 S HN 0.721 nan 8.310 nan 0.000 0.480 665 D N 1.384 121.862 120.400 0.130 0.000 2.566 665 D HA 0.255 4.895 4.640 0.001 0.000 0.254 665 D C 0.157 176.504 176.300 0.078 0.000 1.090 665 D CA -0.421 53.651 54.000 0.119 0.000 1.034 665 D CB 1.837 42.755 40.800 0.197 0.000 1.434 665 D HN 0.637 nan 8.370 nan 0.000 0.509 666 D N 0.398 120.834 120.400 0.060 0.000 2.263 666 D HA -0.106 4.535 4.640 0.001 0.000 0.208 666 D C 1.875 178.184 176.300 0.016 0.000 0.971 666 D CA 0.798 54.828 54.000 0.050 0.000 0.867 666 D CB 0.583 41.425 40.800 0.070 0.000 0.929 666 D HN 0.326 nan 8.370 nan 0.000 0.492 667 I N -1.255 119.285 120.570 -0.051 0.000 2.927 667 I HA -0.043 4.127 4.170 0.001 0.000 0.268 667 I C 0.075 176.035 176.117 -0.262 0.000 1.153 667 I CA 0.256 61.415 61.300 -0.236 0.000 1.459 667 I CB 0.367 38.090 38.000 -0.461 0.000 1.149 667 I HN -0.192 nan 8.210 nan 0.000 0.443 668 Y N 0.314 120.638 120.300 0.040 0.000 2.341 668 Y HA 0.198 4.749 4.550 0.001 0.000 0.338 668 Y C 1.494 177.406 175.900 0.020 0.000 0.965 668 Y CA -1.008 57.111 58.100 0.031 0.000 1.108 668 Y CB 1.444 39.919 38.460 0.026 0.000 1.180 668 Y HN -0.059 nan 8.280 nan 0.000 0.458 669 S N 0.574 116.377 115.700 0.172 0.000 2.356 669 S HA -0.052 4.419 4.470 0.001 0.000 0.223 669 S C 0.691 175.344 174.600 0.088 0.000 1.032 669 S CA 1.275 59.538 58.200 0.105 0.000 1.005 669 S CB -0.446 62.799 63.200 0.075 0.000 0.867 669 S HN 0.722 nan 8.310 nan 0.000 0.449 670 T N -1.408 113.196 114.554 0.082 0.000 2.903 670 T HA 0.848 5.199 4.350 0.001 0.000 0.299 670 T C -0.820 173.827 174.700 -0.088 0.000 1.093 670 T CA -0.350 61.753 62.100 0.004 0.000 1.002 670 T CB 1.878 70.736 68.868 -0.016 0.000 1.127 670 T HN 1.007 nan 8.240 nan 0.000 0.488 671 A N 1.503 124.183 122.820 -0.234 0.000 2.586 671 A HA 0.699 5.019 4.320 0.001 0.000 0.291 671 A C -1.947 175.330 177.584 -0.511 0.000 1.062 671 A CA -1.054 50.672 52.037 -0.518 0.000 0.666 671 A CB 0.964 19.361 19.000 -1.005 0.000 1.281 671 A HN 0.941 nan 8.150 nan 0.000 0.421 672 L N 1.366 122.126 121.223 -0.772 0.000 2.329 672 L HA 0.682 5.023 4.340 0.001 0.000 0.279 672 L C 0.529 177.072 176.870 -0.545 0.000 1.014 672 L CA -0.650 53.799 54.840 -0.651 0.000 0.814 672 L CB 2.250 43.827 42.059 -0.804 0.000 1.257 672 L HN 0.903 nan 8.230 nan 0.000 0.424 673 T N -0.309 114.081 114.554 -0.273 0.000 2.907 673 T HA 0.706 5.057 4.350 0.001 0.000 0.284 673 T C -0.389 174.283 174.700 -0.048 0.000 1.004 673 T CA -0.746 61.278 62.100 -0.127 0.000 1.063 673 T CB 1.894 70.719 68.868 -0.072 0.000 0.992 673 T HN 0.218 nan 8.240 nan 0.000 0.483 674 V N 3.311 123.246 119.914 0.035 0.000 2.482 674 V HA 0.486 4.607 4.120 0.001 0.000 0.295 674 V C -0.375 175.736 176.094 0.027 0.000 1.026 674 V CA -0.885 61.459 62.300 0.074 0.000 0.856 674 V CB 1.294 33.252 31.823 0.224 0.000 1.001 674 V HN 0.967 nan 8.190 nan 0.000 0.424 675 N N 1.655 120.350 118.700 -0.008 0.000 2.292 675 N HA 0.549 5.290 4.740 0.001 0.000 0.303 675 N C -0.126 175.353 175.510 -0.052 0.000 1.140 675 N CA -0.599 52.436 53.050 -0.026 0.000 0.788 675 N CB 2.776 41.252 38.487 -0.018 0.000 1.361 675 N HN 0.736 nan 8.380 nan 0.000 0.489 676 T N -1.773 112.745 114.554 -0.060 0.000 2.748 676 T HA 0.136 4.487 4.350 0.001 0.000 0.304 676 T C 1.583 176.256 174.700 -0.046 0.000 1.041 676 T CA -0.100 61.959 62.100 -0.067 0.000 1.033 676 T CB 0.501 69.329 68.868 -0.067 0.000 0.995 676 T HN 0.638 nan 8.240 nan 0.000 0.536 677 K N 0.331 120.706 120.400 -0.042 0.000 2.209 677 K HA 0.115 4.436 4.320 0.001 0.000 0.204 677 K C 2.417 179.001 176.600 -0.026 0.000 1.048 677 K CA 1.537 57.806 56.287 -0.029 0.000 0.940 677 K CB -1.395 31.090 32.500 -0.025 0.000 0.729 677 K HN 0.877 nan 8.250 nan 0.000 0.451 678 G N -1.365 107.417 108.800 -0.031 0.000 2.623 678 G HA2 0.337 4.298 3.960 0.001 0.000 0.214 678 G HA3 0.337 4.298 3.960 0.001 0.000 0.214 678 G C 1.338 176.224 174.900 -0.024 0.000 1.138 678 G CA 0.872 45.955 45.100 -0.027 0.000 0.794 678 G HN 1.483 nan 8.290 nan 0.000 0.535 679 G N -2.060 106.724 108.800 -0.026 0.000 2.192 679 G HA2 0.237 4.198 3.960 0.001 0.000 0.193 679 G HA3 0.237 4.198 3.960 0.001 0.000 0.193 679 G C 0.451 175.339 174.900 -0.020 0.000 0.999 679 G CA 0.621 45.708 45.100 -0.021 0.000 0.659 679 G HN 1.026 nan 8.290 nan 0.000 0.503 680 K N 0.492 120.877 120.400 -0.026 0.000 2.368 680 K HA 0.752 5.073 4.320 0.001 0.000 0.282 680 K C 0.466 177.055 176.600 -0.018 0.000 1.035 680 K CA 0.230 56.503 56.287 -0.023 0.000 0.973 680 K CB 0.363 32.844 32.500 -0.032 0.000 0.957 680 K HN 0.769 nan 8.250 nan 0.000 0.474 681 R N 2.572 123.072 120.500 -0.001 0.000 2.421 681 R HA 0.172 4.513 4.340 0.001 0.000 0.305 681 R C 0.407 176.722 176.300 0.025 0.000 1.039 681 R CA -0.016 56.096 56.100 0.020 0.000 1.003 681 R CB -0.278 30.047 30.300 0.042 0.000 0.959 681 R HN 0.763 nan 8.270 nan 0.000 0.427 682 L N 2.374 123.614 121.223 0.029 0.000 2.425 682 L HA 0.439 4.780 4.340 0.001 0.000 0.215 682 L C 0.458 177.415 176.870 0.145 0.000 1.065 682 L CA 0.511 55.375 54.840 0.039 0.000 0.842 682 L CB 0.086 42.109 42.059 -0.060 0.000 1.033 682 L HN 0.741 nan 8.230 nan 0.000 0.474 683 A N -0.841 122.087 122.820 0.180 0.000 2.608 683 A HA 0.695 5.016 4.320 0.001 0.000 0.292 683 A C -1.024 176.667 177.584 0.178 0.000 1.066 683 A CA -0.361 51.816 52.037 0.233 0.000 0.676 683 A CB 1.369 20.607 19.000 0.396 0.000 1.277 683 A HN -0.082 nan 8.150 nan 0.000 0.413 684 T N 1.374 116.019 114.554 0.151 0.000 2.916 684 T HA 0.756 5.106 4.350 0.001 0.000 0.298 684 T C -1.002 173.723 174.700 0.042 0.000 1.031 684 T CA -0.193 61.925 62.100 0.030 0.000 0.993 684 T CB 0.823 69.748 68.868 0.095 0.000 1.045 684 T HN 1.397 nan 8.240 nan 0.000 0.454 685 F N -0.452 119.315 119.950 -0.305 0.000 2.628 685 F HA 0.917 5.444 4.527 0.001 0.000 0.309 685 F C -0.023 175.521 175.800 -0.427 0.000 1.108 685 F CA -0.691 57.118 58.000 -0.317 0.000 0.971 685 F CB 1.233 40.096 39.000 -0.227 0.000 1.279 685 F HN 0.949 nan 8.300 nan 0.000 0.441 686 G N 0.892 109.621 108.800 -0.117 0.000 2.435 686 G HA2 0.448 4.409 3.960 0.001 0.000 0.228 686 G HA3 0.448 4.409 3.960 0.001 0.000 0.228 686 G C -2.283 172.812 174.900 0.325 0.000 1.198 686 G CA -0.338 44.735 45.100 -0.046 0.000 0.948 686 G HN 0.829 nan 8.290 nan 0.000 0.487 687 V N 1.371 121.472 119.914 0.312 0.000 2.357 687 V HA 0.503 4.624 4.120 0.001 0.000 0.284 687 V C 0.469 176.703 176.094 0.235 0.000 1.018 687 V CA -0.649 61.810 62.300 0.264 0.000 0.841 687 V CB 1.105 33.048 31.823 0.201 0.000 0.991 687 V HN 0.614 nan 8.190 nan 0.000 0.437 688 V N 4.533 124.516 119.914 0.115 0.000 2.655 688 V HA 0.126 4.246 4.120 0.001 0.000 0.300 688 V C 1.152 177.248 176.094 0.004 0.000 1.044 688 V CA -0.111 62.199 62.300 0.017 0.000 1.095 688 V CB 1.137 32.922 31.823 -0.063 0.000 0.952 688 V HN 1.072 nan 8.190 nan 0.000 0.485 689 T N 2.389 116.946 114.554 0.005 0.000 2.937 689 T HA 0.076 4.427 4.350 0.001 0.000 0.316 689 T C 0.914 175.616 174.700 0.003 0.000 1.079 689 T CA -0.353 61.757 62.100 0.016 0.000 1.131 689 T CB 0.479 69.361 68.868 0.022 0.000 1.000 689 T HN 0.664 nan 8.240 nan 0.000 0.549 690 K N 1.282 121.687 120.400 0.007 0.000 2.097 690 K HA 0.007 4.328 4.320 0.001 0.000 0.206 690 K C 1.297 177.905 176.600 0.013 0.000 1.049 690 K CA 0.896 57.185 56.287 0.003 0.000 0.933 690 K CB -0.233 32.271 32.500 0.005 0.000 0.717 690 K HN 0.730 nan 8.250 nan 0.000 0.442 694 K N 1.319 121.745 120.400 0.043 0.000 2.026 694 K HA 0.135 4.456 4.320 0.001 0.000 0.208 694 K C 2.023 178.625 176.600 0.004 0.000 1.048 694 K CA 1.859 58.157 56.287 0.019 0.000 0.929 694 K CB -1.197 31.306 32.500 0.005 0.000 0.713 694 K HN 0.361 nan 8.250 nan 0.000 0.439 695 A N -0.156 122.667 122.820 0.004 0.000 1.971 695 A HA -0.040 4.280 4.320 0.001 0.000 0.222 695 A C 2.000 179.431 177.584 -0.256 0.000 1.182 695 A CA 1.795 53.767 52.037 -0.108 0.000 0.649 695 A CB -0.562 18.386 19.000 -0.087 0.000 0.818 695 A HN 0.585 nan 8.150 nan 0.000 0.458 696 F N -0.683 119.202 119.950 -0.107 0.000 2.641 696 F HA 0.190 4.717 4.527 0.001 0.000 0.302 696 F C 0.031 175.788 175.800 -0.073 0.000 1.098 696 F CA 0.022 57.953 58.000 -0.114 0.000 1.318 696 F CB 0.441 39.353 39.000 -0.147 0.000 1.035 696 F HN 0.124 nan 8.300 nan 0.000 0.551 697 D N 0.810 121.239 120.400 0.048 0.000 2.746 697 D HA -0.140 4.501 4.640 0.001 0.000 0.236 697 D C -0.778 175.543 176.300 0.035 0.000 1.129 697 D CA 0.409 54.423 54.000 0.024 0.000 0.691 697 D CB -1.306 39.497 40.800 0.005 0.000 1.077 697 D HN -0.010 nan 8.370 nan 0.000 0.432 698 V N 0.517 120.456 119.914 0.041 0.000 2.540 698 V HA 0.288 4.409 4.120 0.001 0.000 0.302 698 V C 0.920 177.015 176.094 0.001 0.000 1.035 698 V CA -0.631 61.679 62.300 0.017 0.000 0.873 698 V CB 2.290 34.120 31.823 0.012 0.000 0.992 698 V HN -0.083 nan 8.190 nan 0.000 0.428 699 D N 1.217 121.611 120.400 -0.009 0.000 2.431 699 D HA 0.091 4.732 4.640 0.001 0.000 0.235 699 D C 0.398 176.684 176.300 -0.022 0.000 0.980 699 D CA 0.498 54.491 54.000 -0.012 0.000 0.912 699 D CB 0.435 41.230 40.800 -0.008 0.000 1.056 699 D HN 0.447 nan 8.370 nan 0.000 0.494 700 N N 1.907 120.588 118.700 -0.031 0.000 2.530 700 N HA 0.067 4.807 4.740 0.001 0.000 0.277 700 N C 0.079 175.545 175.510 -0.074 0.000 1.168 700 N CA -0.081 52.945 53.050 -0.040 0.000 0.979 700 N CB 1.396 39.861 38.487 -0.036 0.000 1.141 700 N HN 0.004 nan 8.380 nan 0.000 0.459 701 E N 0.166 120.308 120.200 -0.097 0.000 2.534 701 E HA 0.031 4.381 4.350 0.001 0.000 0.264 701 E C -1.037 175.368 176.600 -0.326 0.000 0.981 701 E CA 0.438 56.706 56.400 -0.221 0.000 0.948 701 E CB 0.481 30.037 29.700 -0.239 0.000 0.934 701 E HN 0.140 nan 8.360 nan 0.000 0.459 702 V N 5.158 124.816 119.914 -0.426 0.000 2.577 702 V HA 0.289 4.410 4.120 0.001 0.000 0.303 702 V C -1.257 174.591 176.094 -0.409 0.000 1.042 702 V CA -0.676 61.438 62.300 -0.311 0.000 0.872 702 V CB 1.052 32.836 31.823 -0.065 0.000 0.998 702 V HN 0.572 nan 8.190 nan 0.000 0.423 703 Y N 4.383 124.771 120.300 0.147 0.000 2.331 703 Y HA 0.617 5.167 4.550 0.001 0.000 0.338 703 Y C -0.548 175.473 175.900 0.202 0.000 0.992 703 Y CA -0.604 57.594 58.100 0.164 0.000 1.121 703 Y CB 1.525 40.054 38.460 0.115 0.000 1.184 703 Y HN 0.659 nan 8.280 nan 0.000 0.469 704 Y N 2.612 123.027 120.300 0.193 0.000 2.376 704 Y HA 0.808 5.359 4.550 0.001 0.000 0.340 704 Y C -1.150 174.795 175.900 0.075 0.000 0.965 704 Y CA -1.413 56.681 58.100 -0.010 0.000 1.078 704 Y CB 1.374 39.791 38.460 -0.072 0.000 1.193 704 Y HN 0.674 nan 8.280 nan 0.000 0.452 705 A N 4.824 127.183 122.820 -0.770 0.000 2.343 705 A HA 0.502 4.822 4.320 0.001 0.000 0.316 705 A C -1.714 175.273 177.584 -0.995 0.000 1.104 705 A CA -0.661 51.016 52.037 -0.600 0.000 0.768 705 A CB 0.956 19.733 19.000 -0.371 0.000 1.213 705 A HN 0.678 nan 8.150 nan 0.000 0.456 706 D N 2.564 122.626 120.400 -0.563 0.000 2.440 706 D HA 0.505 5.146 4.640 0.001 0.000 0.239 706 D C -1.494 174.788 176.300 -0.030 0.000 1.084 706 D CA -0.157 53.656 54.000 -0.312 0.000 0.843 706 D CB 1.031 41.813 40.800 -0.030 0.000 1.097 706 D HN 0.208 nan 8.370 nan 0.000 0.531 707 L N 3.844 125.061 121.223 -0.011 0.000 2.287 707 L HA 0.344 4.684 4.340 0.001 0.000 0.287 707 L C 0.362 177.330 176.870 0.163 0.000 1.022 707 L CA -0.521 54.382 54.840 0.105 0.000 0.814 707 L CB 1.165 43.282 42.059 0.097 0.000 1.217 707 L HN 0.271 nan 8.230 nan 0.000 0.420 708 N N 3.380 122.160 118.700 0.134 0.000 2.671 708 N HA -0.056 4.685 4.740 0.001 0.000 0.274 708 N C 0.772 176.320 175.510 0.064 0.000 1.188 708 N CA 0.142 53.188 53.050 -0.006 0.000 1.065 708 N CB 0.203 38.700 38.487 0.015 0.000 1.415 708 N HN 0.651 nan 8.380 nan 0.000 0.511 709 W N 2.333 123.583 121.300 -0.082 0.000 2.321 709 W HA -0.344 4.316 4.660 0.001 0.000 0.306 709 W C 1.859 178.421 176.519 0.071 0.000 1.217 709 W CA 2.057 59.443 57.345 0.069 0.000 1.257 709 W CB -0.013 29.582 29.460 0.225 0.000 1.145 709 W HN 0.483 nan 8.180 nan 0.000 0.509 710 K N 0.565 121.038 120.400 0.121 0.000 2.097 710 K HA -0.200 4.121 4.320 0.001 0.000 0.206 710 K C 1.493 178.041 176.600 -0.086 0.000 1.049 710 K CA 1.740 58.032 56.287 0.009 0.000 0.933 710 K CB -0.910 31.619 32.500 0.047 0.000 0.717 710 K HN 0.215 nan 8.250 nan 0.000 0.442 711 E N -0.227 119.928 120.200 -0.076 0.000 2.427 711 E HA 0.123 4.473 4.350 0.001 0.000 0.196 711 E C 0.627 177.143 176.600 -0.140 0.000 1.028 711 E CA 0.090 56.437 56.400 -0.089 0.000 0.864 711 E CB -0.221 29.445 29.700 -0.056 0.000 0.813 711 E HN 0.605 nan 8.360 nan 0.000 0.514 712 L N 0.000 121.100 121.223 -0.205 0.000 2.949 712 L HA 0.000 4.341 4.340 0.001 0.000 0.249 712 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 712 L CB 0.000 41.884 42.059 -0.292 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502