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 2pqf_1_B DATA FIRST_RESID 495 DATA SEQUENCE DPGFQKITLS SSSEEYQKVW NLFNRTLPFY FVQKIERVQN LALWEVYQWQ DATA SEQUENCE KGQXQKQNGG KAVDERQLFH GTSAIFVDAI CQQNFDWRVC GVXXXSYGKG DATA SEQUENCE SYFARDAAYS HHYSKSDTQT HTXFLARVLV GEFVRGNASF VRPPAKEXXS DATA SEQUENCE NAFYDSCVNS VSDPSIFVIF EKHQVYPEYV IQYTTS 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 495 D HA 0.000 nan 4.640 nan 0.000 0.175 495 D C 0.000 176.284 176.300 -0.026 0.000 2.045 495 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 495 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 496 P HA 0.295 nan 4.420 nan 0.000 0.242 496 P C 1.333 178.681 177.300 0.080 0.000 1.197 496 P CA 1.694 64.782 63.100 -0.021 0.000 0.765 496 P CB 0.293 31.897 31.700 -0.159 0.000 0.936 497 G N 0.518 109.338 108.800 0.032 0.000 2.179 497 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 497 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 497 G C -0.094 174.942 174.900 0.227 0.000 0.977 497 G CA 0.265 45.437 45.100 0.121 0.000 0.641 497 G HN 0.618 nan 8.290 nan 0.000 0.533 498 F N -1.587 118.379 119.950 0.026 0.000 2.662 498 F HA 0.881 5.408 4.527 0.000 0.000 0.312 498 F C -0.536 175.278 175.800 0.023 0.000 1.113 498 F CA -1.464 56.553 58.000 0.028 0.000 0.951 498 F CB 1.040 40.053 39.000 0.021 0.000 1.344 498 F HN 0.132 nan 8.300 nan 0.000 0.462 499 Q N 1.006 120.884 119.800 0.129 0.000 2.495 499 Q HA 0.528 4.868 4.340 0.000 0.000 0.287 499 Q C -1.762 174.353 176.000 0.192 0.000 1.078 499 Q CA -1.368 54.452 55.803 0.028 0.000 0.793 499 Q CB 3.517 32.254 28.738 -0.002 0.000 1.459 499 Q HN 0.662 nan 8.270 nan 0.000 0.422 500 K N 1.542 122.024 120.400 0.136 0.000 2.463 500 K HA 0.505 4.825 4.320 0.000 0.000 0.255 500 K C -1.067 175.586 176.600 0.088 0.000 0.942 500 K CA -0.618 55.752 56.287 0.140 0.000 0.814 500 K CB 1.475 34.075 32.500 0.167 0.000 1.122 500 K HN 0.369 nan 8.250 nan 0.000 0.425 501 I N 2.969 123.591 120.570 0.087 0.000 2.354 501 I HA 0.131 4.301 4.170 0.000 0.000 0.286 501 I C 0.252 176.431 176.117 0.103 0.000 1.007 501 I CA -0.532 60.815 61.300 0.077 0.000 1.167 501 I CB 1.266 39.306 38.000 0.066 0.000 1.320 501 I HN 0.531 nan 8.210 nan 0.000 0.458 502 T N 7.519 122.128 114.554 0.091 0.000 2.817 502 T HA 0.291 4.641 4.350 0.000 0.000 0.295 502 T C 0.542 175.316 174.700 0.123 0.000 0.958 502 T CA 0.011 62.176 62.100 0.108 0.000 1.157 502 T CB 0.143 69.059 68.868 0.081 0.000 0.898 502 T HN 0.251 nan 8.240 nan 0.000 0.536 503 L N 2.692 124.025 121.223 0.183 0.000 2.357 503 L HA 0.401 4.741 4.340 0.000 0.000 0.273 503 L C 1.030 177.995 176.870 0.158 0.000 1.080 503 L CA -0.729 54.230 54.840 0.199 0.000 0.803 503 L CB 1.262 43.492 42.059 0.285 0.000 1.174 503 L HN 0.540 nan 8.230 nan 0.000 0.443 504 S N 0.249 115.977 115.700 0.047 0.000 2.564 504 S HA 0.030 4.500 4.470 0.000 0.000 0.278 504 S C 1.243 175.627 174.600 -0.360 0.000 1.333 504 S CA -0.222 57.919 58.200 -0.100 0.000 1.048 504 S CB 1.004 64.156 63.200 -0.079 0.000 0.900 504 S HN 0.733 nan 8.310 nan 0.000 0.505 505 S N 2.916 118.225 115.700 -0.652 0.000 2.453 505 S HA -0.081 4.389 4.470 0.000 0.000 0.231 505 S C 1.596 175.760 174.600 -0.726 0.000 1.005 505 S CA 0.912 58.321 58.200 -1.317 0.000 0.949 505 S CB -0.555 62.118 63.200 -0.878 0.000 0.774 505 S HN 0.850 nan 8.310 nan 0.000 0.510 506 S N 1.587 117.063 115.700 -0.373 0.000 2.558 506 S HA 0.179 4.649 4.470 0.000 0.000 0.217 506 S C 0.885 175.415 174.600 -0.115 0.000 0.975 506 S CA -0.041 58.033 58.200 -0.209 0.000 0.912 506 S CB -0.527 62.586 63.200 -0.147 0.000 0.776 506 S HN 0.661 nan 8.310 nan 0.000 0.526 507 S N 0.988 116.633 115.700 -0.091 0.000 2.576 507 S HA 0.294 4.764 4.470 0.000 0.000 0.276 507 S C 0.765 175.399 174.600 0.057 0.000 1.339 507 S CA -0.537 57.666 58.200 0.004 0.000 1.039 507 S CB 1.286 64.512 63.200 0.044 0.000 0.902 507 S HN 0.404 nan 8.310 nan 0.000 0.516 508 E N 1.167 121.399 120.200 0.055 0.000 2.106 508 E HA -0.184 4.166 4.350 0.000 0.000 0.192 508 E C 1.905 178.558 176.600 0.088 0.000 0.984 508 E CA 1.265 57.705 56.400 0.068 0.000 0.806 508 E CB -0.111 29.619 29.700 0.050 0.000 0.750 508 E HN 0.922 nan 8.360 nan 0.000 0.458 509 E N -0.434 119.819 120.200 0.089 0.000 2.058 509 E HA -0.263 4.087 4.350 0.000 0.000 0.194 509 E C 1.884 178.511 176.600 0.045 0.000 0.997 509 E CA 1.343 57.789 56.400 0.077 0.000 0.801 509 E CB -0.247 29.520 29.700 0.113 0.000 0.746 509 E HN 0.427 nan 8.360 nan 0.000 0.450 510 Y N 1.067 121.351 120.300 -0.025 0.000 2.128 510 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 510 Y C 2.450 178.368 175.900 0.030 0.000 1.154 510 Y CA 1.871 59.955 58.100 -0.027 0.000 1.149 510 Y CB 0.017 38.467 38.460 -0.016 0.000 0.976 510 Y HN 0.081 nan 8.280 nan 0.000 0.505 511 Q N 0.814 120.813 119.800 0.331 0.000 2.135 511 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 511 Q C 2.043 178.187 176.000 0.241 0.000 0.981 511 Q CA 1.894 57.877 55.803 0.299 0.000 0.856 511 Q CB -0.316 28.530 28.738 0.179 0.000 0.902 511 Q HN 0.567 nan 8.270 nan 0.000 0.425 512 K N -0.023 120.447 120.400 0.118 0.000 2.009 512 K HA -0.108 4.212 4.320 0.000 0.000 0.210 512 K C 2.235 178.851 176.600 0.027 0.000 1.049 512 K CA 1.517 57.844 56.287 0.067 0.000 0.929 512 K CB -0.260 32.254 32.500 0.024 0.000 0.714 512 K HN -0.024 nan 8.250 nan 0.000 0.440 513 V N 0.082 119.937 119.914 -0.099 0.000 2.332 513 V HA -0.245 3.875 4.120 0.000 0.000 0.248 513 V C 1.926 178.030 176.094 0.017 0.000 1.055 513 V CA 1.780 63.991 62.300 -0.148 0.000 1.038 513 V CB -0.559 30.988 31.823 -0.460 0.000 0.651 513 V HN 0.478 nan 8.190 nan 0.000 0.450 514 W N 1.494 122.700 121.300 -0.157 0.000 2.358 514 W HA -0.138 4.522 4.660 0.000 0.000 0.303 514 W C 2.413 178.969 176.519 0.061 0.000 1.208 514 W CA 1.736 59.035 57.345 -0.076 0.000 1.274 514 W CB -0.317 29.105 29.460 -0.063 0.000 1.138 514 W HN 0.208 nan 8.180 nan 0.000 0.515 515 N N 0.516 119.337 118.700 0.201 0.000 2.104 515 N HA -0.205 4.535 4.740 0.000 0.000 0.190 515 N C 1.833 177.302 175.510 -0.068 0.000 1.024 515 N CA 2.051 55.114 53.050 0.022 0.000 0.853 515 N CB -1.000 37.573 38.487 0.144 0.000 1.008 515 N HN 0.283 nan 8.380 nan 0.000 0.424 516 L N -0.397 120.850 121.223 0.041 0.000 2.046 516 L HA -0.148 4.192 4.340 0.000 0.000 0.208 516 L C 2.240 179.187 176.870 0.128 0.000 1.077 516 L CA 0.960 55.876 54.840 0.126 0.000 0.747 516 L CB -0.455 41.726 42.059 0.204 0.000 0.896 516 L HN 0.058 nan 8.230 nan 0.000 0.432 517 F N 0.982 120.895 119.950 -0.061 0.000 2.069 517 F HA -0.295 4.232 4.527 0.000 0.000 0.298 517 F C 2.546 177.998 175.800 -0.582 0.000 1.113 517 F CA 1.980 59.756 58.000 -0.374 0.000 1.214 517 F CB -0.429 38.346 39.000 -0.374 0.000 0.978 517 F HN 0.127 nan 8.300 nan 0.000 0.474 518 N N 0.780 119.113 118.700 -0.611 0.000 2.289 518 N HA -0.198 4.542 4.740 0.000 0.000 0.184 518 N C 1.974 177.116 175.510 -0.613 0.000 1.016 518 N CA 0.993 53.569 53.050 -0.790 0.000 0.872 518 N CB -0.200 37.605 38.487 -1.136 0.000 0.973 518 N HN 0.393 nan 8.380 nan 0.000 0.433 519 R N -0.564 119.678 120.500 -0.429 0.000 2.119 519 R HA -0.118 4.222 4.340 0.000 0.000 0.246 519 R C 1.772 177.847 176.300 -0.375 0.000 1.146 519 R CA 2.260 58.176 56.100 -0.306 0.000 0.962 519 R CB -0.313 29.880 30.300 -0.178 0.000 0.863 519 R HN 0.384 nan 8.270 nan 0.000 0.442 520 T N -1.097 113.157 114.554 -0.500 0.000 3.040 520 T HA 0.202 4.552 4.350 0.000 0.000 0.252 520 T C 1.043 175.260 174.700 -0.805 0.000 1.064 520 T CA 0.333 62.114 62.100 -0.530 0.000 1.110 520 T CB 0.443 69.021 68.868 -0.483 0.000 0.921 520 T HN 0.051 nan 8.240 nan 0.000 0.480 521 L N 2.220 122.761 121.223 -1.136 0.000 2.783 521 L HA 0.289 4.629 4.340 0.000 0.000 0.265 521 L C -1.885 174.132 176.870 -1.423 0.000 1.398 521 L CA -1.510 52.410 54.840 -1.534 0.000 0.802 521 L CB 1.568 42.646 42.059 -1.635 0.000 1.126 521 L HN -0.046 nan 8.230 nan 0.000 0.529 522 P HA -0.115 nan 4.420 nan 0.000 0.230 522 P C 0.828 177.731 177.300 -0.662 0.000 1.158 522 P CA 0.976 63.582 63.100 -0.822 0.000 0.769 522 P CB -0.004 31.355 31.700 -0.568 0.000 0.807 523 F N -4.078 115.617 119.950 -0.424 0.000 2.653 523 F HA 0.397 4.924 4.527 0.000 0.000 0.304 523 F C 0.537 176.141 175.800 -0.328 0.000 1.092 523 F CA -1.782 55.997 58.000 -0.368 0.000 1.279 523 F CB -1.079 37.765 39.000 -0.260 0.000 1.044 523 F HN -0.291 nan 8.300 nan 0.000 0.564 524 Y N 0.694 120.828 120.300 -0.276 0.000 2.488 524 Y HA 0.597 5.147 4.550 0.000 0.000 0.325 524 Y C -0.663 175.065 175.900 -0.286 0.000 1.204 524 Y CA -2.649 55.402 58.100 -0.081 0.000 1.229 524 Y CB 0.675 39.232 38.460 0.162 0.000 1.274 524 Y HN -0.161 nan 8.280 nan 0.000 0.493 525 F N 0.050 120.289 119.950 0.482 0.000 2.477 525 F HA 0.507 5.034 4.527 0.000 0.000 0.335 525 F C -0.451 175.551 175.800 0.337 0.000 1.130 525 F CA -1.148 57.075 58.000 0.372 0.000 0.948 525 F CB 1.240 40.404 39.000 0.273 0.000 1.154 525 F HN -0.082 nan 8.300 nan 0.000 0.439 526 V N 4.277 124.461 119.914 0.451 0.000 2.432 526 V HA 0.116 4.236 4.120 0.000 0.000 0.271 526 V C 0.494 176.765 176.094 0.295 0.000 1.046 526 V CA -0.084 62.386 62.300 0.283 0.000 0.945 526 V CB 1.215 33.167 31.823 0.216 0.000 0.992 526 V HN 0.884 nan 8.190 nan 0.000 0.471 527 Q N 3.285 123.219 119.800 0.224 0.000 2.297 527 Q HA 0.206 4.547 4.340 0.000 0.000 0.203 527 Q C 0.632 176.731 176.000 0.166 0.000 0.931 527 Q CA 0.618 56.526 55.803 0.175 0.000 0.885 527 Q CB 0.768 29.578 28.738 0.120 0.000 0.991 527 Q HN 0.634 nan 8.270 nan 0.000 0.498 528 K N 0.465 120.960 120.400 0.157 0.000 2.557 528 K HA 0.435 4.755 4.320 0.000 0.000 0.261 528 K C -1.957 174.705 176.600 0.104 0.000 0.932 528 K CA -0.341 56.040 56.287 0.157 0.000 0.829 528 K CB 1.727 34.288 32.500 0.102 0.000 1.358 528 K HN -0.057 nan 8.250 nan 0.000 0.430 529 I N 2.975 123.623 120.570 0.130 0.000 2.466 529 I HA 0.291 4.461 4.170 0.000 0.000 0.289 529 I C -0.739 175.465 176.117 0.144 0.000 1.026 529 I CA -0.650 60.669 61.300 0.031 0.000 1.078 529 I CB 2.110 39.959 38.000 -0.253 0.000 1.249 529 I HN 0.513 nan 8.210 nan 0.000 0.429 530 E N 5.389 125.680 120.200 0.153 0.000 2.171 530 E HA 0.382 4.732 4.350 0.000 0.000 0.271 530 E C -0.654 176.091 176.600 0.243 0.000 0.916 530 E CA -0.948 55.554 56.400 0.170 0.000 0.774 530 E CB 2.456 32.220 29.700 0.106 0.000 1.128 530 E HN 0.373 nan 8.360 nan 0.000 0.403 531 R N 2.963 123.591 120.500 0.213 0.000 2.267 531 R HA 0.189 4.529 4.340 0.000 0.000 0.319 531 R C -0.816 175.484 176.300 -0.001 0.000 1.067 531 R CA -0.323 55.813 56.100 0.059 0.000 0.936 531 R CB 0.534 30.887 30.300 0.088 0.000 1.006 531 R HN 0.285 nan 8.270 nan 0.000 0.452 532 V N 5.656 125.522 119.914 -0.080 0.000 2.488 532 V HA 0.119 4.239 4.120 0.000 0.000 0.277 532 V C 0.104 176.226 176.094 0.048 0.000 1.046 532 V CA -0.093 62.210 62.300 0.005 0.000 0.986 532 V CB 1.307 33.099 31.823 -0.052 0.000 0.989 532 V HN 0.759 nan 8.190 nan 0.000 0.475 533 Q N 4.128 124.000 119.800 0.120 0.000 2.401 533 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 533 Q C -0.729 175.397 176.000 0.209 0.000 1.034 533 Q CA -0.350 55.532 55.803 0.132 0.000 0.737 533 Q CB 1.504 30.277 28.738 0.059 0.000 1.227 533 Q HN 0.666 nan 8.270 nan 0.000 0.488 534 N N 3.343 122.218 118.700 0.292 0.000 2.540 534 N HA 0.126 4.866 4.740 0.000 0.000 0.275 534 N C -0.290 175.420 175.510 0.333 0.000 1.053 534 N CA -0.194 53.028 53.050 0.287 0.000 0.876 534 N CB 1.631 40.254 38.487 0.226 0.000 1.284 534 N HN 0.529 nan 8.380 nan 0.000 0.518 535 L N 4.450 125.808 121.223 0.226 0.000 2.093 535 L HA 0.103 4.443 4.340 0.000 0.000 0.208 535 L C 2.116 179.130 176.870 0.240 0.000 1.085 535 L CA 2.054 57.029 54.840 0.226 0.000 0.755 535 L CB -0.356 41.788 42.059 0.141 0.000 0.904 535 L HN 0.668 nan 8.230 nan 0.000 0.435 536 A N -0.472 122.457 122.820 0.183 0.000 1.883 536 A HA -0.194 4.126 4.320 0.000 0.000 0.217 536 A C 2.230 179.915 177.584 0.168 0.000 1.186 536 A CA 2.079 54.198 52.037 0.136 0.000 0.624 536 A CB -0.920 18.139 19.000 0.099 0.000 0.822 536 A HN 0.477 nan 8.150 nan 0.000 0.444 537 L N -1.890 119.480 121.223 0.246 0.000 2.141 537 L HA -0.168 4.172 4.340 0.000 0.000 0.209 537 L C 2.602 179.719 176.870 0.412 0.000 1.094 537 L CA 1.118 56.141 54.840 0.306 0.000 0.763 537 L CB -0.510 41.718 42.059 0.282 0.000 0.908 537 L HN 0.792 nan 8.230 nan 0.000 0.437 538 W N 1.818 123.231 121.300 0.189 0.000 2.378 538 W HA -0.190 4.470 4.660 0.000 0.000 0.313 538 W C 2.080 178.622 176.519 0.037 0.000 1.197 538 W CA 1.564 58.840 57.345 -0.116 0.000 1.304 538 W CB 0.012 29.307 29.460 -0.275 0.000 1.148 538 W HN 0.199 nan 8.180 nan 0.000 0.494 539 E N 0.143 120.378 120.200 0.059 0.000 2.085 539 E HA -0.258 4.092 4.350 0.000 0.000 0.194 539 E C 2.035 178.611 176.600 -0.040 0.000 0.994 539 E CA 1.716 58.100 56.400 -0.026 0.000 0.801 539 E CB -0.623 29.106 29.700 0.049 0.000 0.743 539 E HN 0.094 nan 8.360 nan 0.000 0.453 540 V N 0.300 120.201 119.914 -0.021 0.000 2.548 540 V HA -0.228 3.892 4.120 0.000 0.000 0.249 540 V C 1.911 178.021 176.094 0.026 0.000 1.055 540 V CA 1.546 63.799 62.300 -0.078 0.000 1.065 540 V CB -0.339 31.312 31.823 -0.288 0.000 0.681 540 V HN 0.328 nan 8.190 nan 0.000 0.462 541 Y N 0.548 120.789 120.300 -0.099 0.000 2.145 541 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 541 Y C 2.629 178.372 175.900 -0.261 0.000 1.145 541 Y CA 2.244 60.263 58.100 -0.136 0.000 1.148 541 Y CB -0.132 38.207 38.460 -0.202 0.000 0.981 541 Y HN 0.250 nan 8.280 nan 0.000 0.507 542 Q N -0.958 118.641 119.800 -0.335 0.000 2.119 542 Q HA -0.238 4.102 4.340 0.000 0.000 0.201 542 Q C 2.062 177.926 176.000 -0.227 0.000 0.972 542 Q CA 1.741 57.300 55.803 -0.406 0.000 0.847 542 Q CB -1.052 27.391 28.738 -0.492 0.000 0.903 542 Q HN 0.759 nan 8.270 nan 0.000 0.433 543 W N 1.954 123.096 121.300 -0.263 0.000 2.355 543 W HA -0.263 4.397 4.660 0.000 0.000 0.309 543 W C 2.441 178.845 176.519 -0.191 0.000 1.206 543 W CA 2.136 59.365 57.345 -0.193 0.000 1.284 543 W CB -0.157 29.202 29.460 -0.167 0.000 1.145 543 W HN 0.195 nan 8.180 nan 0.000 0.502 544 Q N 1.181 120.935 119.800 -0.078 0.000 2.084 544 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 544 Q C 2.216 178.003 176.000 -0.355 0.000 0.978 544 Q CA 2.558 58.243 55.803 -0.195 0.000 0.844 544 Q CB -0.623 28.101 28.738 -0.025 0.000 0.898 544 Q HN 0.350 nan 8.270 nan 0.000 0.426 545 K N -1.041 119.106 120.400 -0.422 0.000 2.032 545 K HA -0.136 4.184 4.320 0.000 0.000 0.209 545 K C 1.932 178.335 176.600 -0.328 0.000 1.048 545 K CA 1.514 57.566 56.287 -0.392 0.000 0.927 545 K CB -0.698 31.530 32.500 -0.453 0.000 0.712 545 K HN 0.374 nan 8.250 nan 0.000 0.441 546 G N 1.329 109.905 108.800 -0.373 0.000 2.421 546 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 546 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 546 G C 0.681 175.341 174.900 -0.399 0.000 1.171 546 G CA 0.307 45.192 45.100 -0.358 0.000 0.775 546 G HN 0.306 nan 8.290 nan 0.000 0.543 550 K N 1.247 121.564 120.400 -0.139 0.000 2.280 550 K HA -0.121 4.199 4.320 0.000 0.000 0.202 550 K C 0.971 177.513 176.600 -0.097 0.000 1.047 550 K CA 1.468 57.685 56.287 -0.117 0.000 0.942 550 K CB 0.110 32.529 32.500 -0.135 0.000 0.739 550 K HN 0.322 nan 8.250 nan 0.000 0.457 551 Q N -0.694 119.047 119.800 -0.099 0.000 2.155 551 Q HA 0.160 4.500 4.340 0.000 0.000 0.220 551 Q C 0.555 176.507 176.000 -0.079 0.000 0.819 551 Q CA -0.110 55.644 55.803 -0.082 0.000 1.032 551 Q CB 0.276 28.969 28.738 -0.075 0.000 1.151 551 Q HN 0.196 nan 8.270 nan 0.000 0.487 552 N N 0.864 119.516 118.700 -0.081 0.000 2.280 552 N HA 0.049 4.789 4.740 0.000 0.000 0.192 552 N C 0.397 175.865 175.510 -0.070 0.000 1.109 552 N CA 0.382 53.386 53.050 -0.077 0.000 0.855 552 N CB 0.365 38.806 38.487 -0.077 0.000 0.974 552 N HN 0.477 nan 8.380 nan 0.000 0.482 553 G N 0.556 109.316 108.800 -0.066 0.000 2.249 553 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 553 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 553 G C 0.792 175.661 174.900 -0.052 0.000 1.036 553 G CA 0.382 45.447 45.100 -0.058 0.000 0.824 553 G HN 0.612 nan 8.290 nan 0.000 0.504 554 G N -1.640 107.128 108.800 -0.053 0.000 2.159 554 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 554 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 554 G C 0.374 175.248 174.900 -0.044 0.000 0.977 554 G CA 1.053 46.126 45.100 -0.046 0.000 0.652 554 G HN 1.005 nan 8.290 nan 0.000 0.531 555 K N 0.695 121.066 120.400 -0.048 0.000 2.174 555 K HA 0.645 4.965 4.320 0.000 0.000 0.275 555 K C 0.919 177.492 176.600 -0.046 0.000 1.015 555 K CA -0.027 56.233 56.287 -0.045 0.000 0.933 555 K CB 1.280 33.750 32.500 -0.049 0.000 1.025 555 K HN 0.554 nan 8.250 nan 0.000 0.463 556 A N 1.998 124.796 122.820 -0.037 0.000 2.565 556 A HA 0.015 4.335 4.320 0.000 0.000 0.237 556 A C 0.189 177.750 177.584 -0.040 0.000 1.053 556 A CA -0.250 51.766 52.037 -0.035 0.000 0.755 556 A CB 0.086 19.074 19.000 -0.021 0.000 0.980 556 A HN 0.595 nan 8.150 nan 0.000 0.506 557 V N 3.337 123.221 119.914 -0.050 0.000 2.508 557 V HA 0.206 4.326 4.120 0.000 0.000 0.281 557 V C 0.217 176.296 176.094 -0.026 0.000 1.041 557 V CA -0.513 61.757 62.300 -0.051 0.000 1.016 557 V CB 0.804 32.577 31.823 -0.083 0.000 0.984 557 V HN 0.864 nan 8.190 nan 0.000 0.478 558 D N 5.297 125.696 120.400 -0.002 0.000 2.412 558 D HA 0.116 4.756 4.640 0.000 0.000 0.257 558 D C -0.151 176.157 176.300 0.013 0.000 1.217 558 D CA 0.632 54.651 54.000 0.032 0.000 0.897 558 D CB 0.458 41.313 40.800 0.092 0.000 1.132 558 D HN 0.918 nan 8.370 nan 0.000 0.493 559 E N 4.045 124.244 120.200 -0.000 0.000 2.241 559 E HA 0.381 4.731 4.350 0.000 0.000 0.263 559 E C -0.774 175.810 176.600 -0.028 0.000 0.882 559 E CA -0.784 55.611 56.400 -0.008 0.000 0.769 559 E CB 0.993 30.706 29.700 0.022 0.000 1.185 559 E HN 0.373 nan 8.360 nan 0.000 0.415 560 R N 2.911 123.354 120.500 -0.096 0.000 2.888 560 R HA 0.357 4.697 4.340 0.000 0.000 0.266 560 R C -0.810 175.403 176.300 -0.145 0.000 1.020 560 R CA -1.010 55.005 56.100 -0.142 0.000 0.963 560 R CB 1.855 31.984 30.300 -0.284 0.000 1.197 560 R HN 0.474 nan 8.270 nan 0.000 0.481 561 Q N 1.758 121.483 119.800 -0.125 0.000 2.398 561 Q HA 0.434 4.775 4.340 0.000 0.000 0.251 561 Q C -0.973 174.890 176.000 -0.229 0.000 0.999 561 Q CA -0.177 55.540 55.803 -0.143 0.000 0.874 561 Q CB 1.172 29.855 28.738 -0.090 0.000 1.215 561 Q HN 0.284 nan 8.270 nan 0.000 0.470 562 L N 2.095 123.172 121.223 -0.243 0.000 2.354 562 L HA 0.597 4.937 4.340 0.000 0.000 0.264 562 L C -0.729 176.088 176.870 -0.088 0.000 1.008 562 L CA -1.028 53.722 54.840 -0.149 0.000 0.819 562 L CB 1.299 43.291 42.059 -0.112 0.000 1.339 562 L HN 0.454 nan 8.230 nan 0.000 0.420 563 F N -0.224 119.886 119.950 0.267 0.000 2.379 563 F HA 0.372 4.899 4.527 0.000 0.000 0.332 563 F C 0.097 176.124 175.800 0.377 0.000 1.096 563 F CA -0.220 57.973 58.000 0.322 0.000 1.105 563 F CB 0.924 40.073 39.000 0.248 0.000 1.189 563 F HN 0.375 nan 8.300 nan 0.000 0.515 564 H N 0.823 120.180 119.070 0.480 0.000 3.078 564 H HA 0.488 5.044 4.556 0.000 0.000 0.319 564 H C -0.199 175.375 175.328 0.410 0.000 0.995 564 H CA -0.582 55.609 56.048 0.239 0.000 1.417 564 H CB 0.945 30.630 29.762 -0.127 0.000 1.598 564 H HN 0.747 nan 8.280 nan 0.000 0.515 565 G N 3.190 112.014 108.800 0.041 0.000 2.370 565 G HA2 0.437 4.397 3.960 0.000 0.000 0.272 565 G HA3 0.437 4.397 3.960 0.000 0.000 0.272 565 G C -0.496 174.474 174.900 0.118 0.000 1.208 565 G CA -0.049 45.177 45.100 0.211 0.000 0.856 565 G HN 0.600 nan 8.290 nan 0.000 0.500 566 T N -0.406 114.354 114.554 0.343 0.000 2.812 566 T HA 0.626 4.976 4.350 0.000 0.000 0.294 566 T C 0.266 175.194 174.700 0.380 0.000 1.159 566 T CA -0.182 62.155 62.100 0.394 0.000 1.008 566 T CB 1.370 70.591 68.868 0.590 0.000 1.289 566 T HN 0.974 nan 8.240 nan 0.000 0.514 567 S N 1.156 117.130 115.700 0.456 0.000 2.586 567 S HA 0.588 5.058 4.470 0.000 0.000 0.274 567 S C 1.667 176.401 174.600 0.222 0.000 1.281 567 S CA -0.039 58.321 58.200 0.267 0.000 1.035 567 S CB 1.058 64.359 63.200 0.168 0.000 0.962 567 S HN 1.026 nan 8.310 nan 0.000 0.512 568 A N 2.838 125.707 122.820 0.082 0.000 2.032 568 A HA -0.079 4.241 4.320 0.000 0.000 0.221 568 A C 1.951 179.532 177.584 -0.004 0.000 1.165 568 A CA 1.642 53.708 52.037 0.047 0.000 0.645 568 A CB -1.221 17.772 19.000 -0.013 0.000 0.807 568 A HN 1.169 nan 8.150 nan 0.000 0.453 569 I N -5.253 115.224 120.570 -0.156 0.000 2.756 569 I HA -0.059 4.111 4.170 0.000 0.000 0.262 569 I C 1.577 177.551 176.117 -0.238 0.000 1.225 569 I CA 1.156 62.300 61.300 -0.260 0.000 1.472 569 I CB -0.380 37.370 38.000 -0.416 0.000 1.094 569 I HN 0.097 nan 8.210 nan 0.000 0.454 570 F N 0.560 120.569 119.950 0.097 0.000 2.776 570 F HA 0.186 4.713 4.527 0.000 0.000 0.300 570 F C 2.228 178.102 175.800 0.123 0.000 1.116 570 F CA 0.054 58.115 58.000 0.101 0.000 1.375 570 F CB -0.674 38.410 39.000 0.141 0.000 1.109 570 F HN -0.128 nan 8.300 nan 0.000 0.585 571 V N 0.253 120.360 119.914 0.322 0.000 2.282 571 V HA -0.313 3.807 4.120 0.000 0.000 0.249 571 V C 1.941 178.149 176.094 0.191 0.000 1.057 571 V CA 2.281 64.791 62.300 0.350 0.000 1.032 571 V CB -0.387 31.548 31.823 0.188 0.000 0.645 571 V HN 0.187 nan 8.190 nan 0.000 0.447 572 D N -0.198 120.265 120.400 0.104 0.000 2.162 572 D HA -0.000 4.640 4.640 0.000 0.000 0.203 572 D C 2.194 178.394 176.300 -0.168 0.000 0.967 572 D CA 1.336 55.336 54.000 -0.000 0.000 0.840 572 D CB -0.373 40.554 40.800 0.212 0.000 0.972 572 D HN 0.408 nan 8.370 nan 0.000 0.482 573 A N 0.785 123.585 122.820 -0.032 0.000 1.883 573 A HA -0.172 4.148 4.320 0.000 0.000 0.217 573 A C 2.315 179.770 177.584 -0.214 0.000 1.186 573 A CA 1.090 53.092 52.037 -0.058 0.000 0.624 573 A CB -0.790 18.253 19.000 0.072 0.000 0.822 573 A HN 0.200 nan 8.150 nan 0.000 0.444 574 I N -0.636 119.776 120.570 -0.264 0.000 2.202 574 I HA -0.308 3.863 4.170 0.000 0.000 0.242 574 I C 2.472 178.193 176.117 -0.661 0.000 1.091 574 I CA 1.132 62.075 61.300 -0.595 0.000 1.368 574 I CB -0.480 36.957 38.000 -0.938 0.000 1.058 574 I HN 0.378 nan 8.210 nan 0.000 0.410 575 C N 0.015 118.977 119.300 -0.562 0.000 2.411 575 C HA -0.197 4.263 4.460 0.000 0.000 0.279 575 C C 2.806 177.310 174.990 -0.810 0.000 1.288 575 C CA 1.113 59.716 59.018 -0.692 0.000 1.764 575 C CB -1.129 26.110 27.740 -0.835 0.000 1.974 575 C HN 0.561 nan 8.230 nan 0.000 0.498 576 Q N 0.105 119.434 119.800 -0.786 0.000 2.134 576 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 576 Q C 1.942 177.841 176.000 -0.168 0.000 0.958 576 Q CA 1.137 56.712 55.803 -0.380 0.000 0.840 576 Q CB 0.052 28.698 28.738 -0.153 0.000 0.918 576 Q HN 0.859 nan 8.270 nan 0.000 0.467 577 Q N -0.528 119.153 119.800 -0.199 0.000 2.127 577 Q HA 0.269 4.609 4.340 0.000 0.000 0.222 577 Q C -0.377 175.534 176.000 -0.148 0.000 0.794 577 Q CA -0.417 55.317 55.803 -0.115 0.000 1.010 577 Q CB 0.652 29.346 28.738 -0.074 0.000 1.170 577 Q HN 0.086 nan 8.270 nan 0.000 0.479 578 N N 0.382 118.914 118.700 -0.279 0.000 6.375 578 N HA -0.174 4.566 4.740 0.000 0.000 0.405 578 N C -1.257 174.023 175.510 -0.384 0.000 1.046 578 N CA 0.353 53.196 53.050 -0.345 0.000 1.948 578 N CB -0.589 37.849 38.487 -0.080 0.000 0.724 578 N HN 0.239 nan 8.380 nan 0.000 0.508 579 F N 0.692 120.523 119.950 -0.200 0.000 2.518 579 F HA 0.217 4.744 4.527 0.000 0.000 0.359 579 F C 1.260 176.990 175.800 -0.116 0.000 1.118 579 F CA 0.257 58.130 58.000 -0.213 0.000 1.287 579 F CB 0.413 39.263 39.000 -0.250 0.000 1.132 579 F HN 0.261 nan 8.300 nan 0.000 0.587 580 D N 4.007 124.425 120.400 0.031 0.000 2.575 580 D HA 0.083 4.723 4.640 0.000 0.000 0.250 580 D C 0.318 176.577 176.300 -0.068 0.000 1.279 580 D CA -0.811 53.154 54.000 -0.059 0.000 0.925 580 D CB 0.600 41.314 40.800 -0.143 0.000 1.261 580 D HN 0.577 nan 8.370 nan 0.000 0.567 581 W N 4.106 125.407 121.300 0.003 0.000 2.611 581 W HA 0.045 4.705 4.660 0.000 0.000 0.251 581 W C 0.371 176.893 176.519 0.005 0.000 1.265 581 W CA -0.110 57.238 57.345 0.005 0.000 1.295 581 W CB -0.401 29.082 29.460 0.039 0.000 1.129 581 W HN 0.284 nan 8.180 nan 0.000 0.630 582 R N 0.697 120.848 120.500 -0.581 0.000 2.317 582 R HA 0.077 4.417 4.340 0.000 0.000 0.208 582 R C 2.084 178.250 176.300 -0.223 0.000 0.914 582 R CA 0.052 55.828 56.100 -0.539 0.000 1.060 582 R CB 0.118 29.916 30.300 -0.837 0.000 1.015 582 R HN 0.026 nan 8.270 nan 0.000 0.498 583 V N -0.082 119.736 119.914 -0.160 0.000 2.261 583 V HA -0.341 3.779 4.120 0.000 0.000 0.246 583 V C 2.029 178.115 176.094 -0.012 0.000 1.047 583 V CA 1.865 64.116 62.300 -0.081 0.000 1.015 583 V CB -0.203 31.548 31.823 -0.120 0.000 0.642 583 V HN 0.458 nan 8.190 nan 0.000 0.446 584 C N -1.436 117.864 119.300 0.000 0.000 2.558 584 C HA 0.610 5.070 4.460 0.000 0.000 0.288 584 C C 1.436 176.470 174.990 0.072 0.000 1.338 584 C CA 0.176 59.225 59.018 0.052 0.000 1.760 584 C CB -0.533 27.249 27.740 0.071 0.000 2.159 584 C HN 0.914 nan 8.230 nan 0.000 0.518 585 G N 0.250 109.115 108.800 0.109 0.000 2.512 585 G HA2 0.017 3.977 3.960 0.000 0.000 0.210 585 G HA3 0.017 3.977 3.960 0.000 0.000 0.210 585 G C -0.217 174.842 174.900 0.265 0.000 1.295 585 G CA -0.481 44.754 45.100 0.225 0.000 0.934 585 G HN 0.998 nan 8.290 nan 0.000 0.554 591 Y N 2.293 122.707 120.300 0.190 0.000 2.607 591 Y HA 0.548 5.098 4.550 0.000 0.000 0.266 591 Y C 1.230 177.187 175.900 0.096 0.000 1.178 591 Y CA 0.544 58.687 58.100 0.071 0.000 1.226 591 Y CB 0.936 39.408 38.460 0.019 0.000 1.144 591 Y HN 1.058 nan 8.280 nan 0.000 0.528 592 G N 0.175 109.110 108.800 0.225 0.000 2.334 592 G HA2 -0.048 3.912 3.960 0.000 0.000 0.566 592 G HA3 -0.048 3.912 3.960 0.000 0.000 0.566 592 G C -1.158 173.804 174.900 0.102 0.000 1.413 592 G CA -1.381 43.878 45.100 0.266 0.000 0.993 592 G HN 0.047 nan 8.290 nan 0.000 0.642 593 K N 0.928 121.337 120.400 0.014 0.000 2.111 593 K HA 0.512 4.832 4.320 0.000 0.000 0.249 593 K C 0.746 176.692 176.600 -1.089 0.000 1.157 593 K CA 0.567 56.536 56.287 -0.531 0.000 1.048 593 K CB 0.639 32.750 32.500 -0.649 0.000 1.498 593 K HN 0.956 nan 8.250 nan 0.000 0.344 594 G N -0.154 108.073 108.800 -0.955 0.000 2.788 594 G HA2 0.253 4.213 3.960 0.000 0.000 0.293 594 G HA3 0.253 4.213 3.960 0.000 0.000 0.293 594 G C -1.071 173.587 174.900 -0.402 0.000 1.392 594 G CA -0.679 43.784 45.100 -1.061 0.000 0.810 594 G HN 0.238 nan 8.290 nan 0.000 0.508 595 S N -0.428 115.192 115.700 -0.133 0.000 2.545 595 S HA 0.443 4.913 4.470 0.000 0.000 0.275 595 S C -1.043 173.479 174.600 -0.130 0.000 1.299 595 S CA -0.032 58.183 58.200 0.025 0.000 1.048 595 S CB 0.385 63.638 63.200 0.088 0.000 0.938 595 S HN 0.334 nan 8.310 nan 0.000 0.496 596 Y N 1.496 121.566 120.300 -0.384 0.000 2.361 596 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 596 Y C -0.291 175.217 175.900 -0.652 0.000 1.101 596 Y CA -0.740 57.160 58.100 -0.333 0.000 1.137 596 Y CB 1.076 39.391 38.460 -0.243 0.000 1.207 596 Y HN 0.528 nan 8.280 nan 0.000 0.463 597 F N 0.960 120.987 119.950 0.129 0.000 2.601 597 F HA 0.751 5.278 4.527 0.000 0.000 0.309 597 F C -0.434 175.476 175.800 0.184 0.000 1.089 597 F CA -1.021 57.056 58.000 0.127 0.000 0.940 597 F CB 1.888 40.886 39.000 -0.003 0.000 1.273 597 F HN 0.438 nan 8.300 nan 0.000 0.450 598 A N 1.734 124.779 122.820 0.375 0.000 2.386 598 A HA 0.668 4.988 4.320 0.000 0.000 0.311 598 A C 0.556 178.358 177.584 0.365 0.000 1.068 598 A CA -0.867 51.349 52.037 0.300 0.000 0.743 598 A CB 1.464 20.633 19.000 0.281 0.000 1.258 598 A HN 0.978 nan 8.150 nan 0.000 0.429 599 R N 0.711 121.393 120.500 0.303 0.000 2.119 599 R HA 0.045 4.385 4.340 0.000 0.000 0.222 599 R C -0.895 175.608 176.300 0.338 0.000 1.088 599 R CA 1.045 57.315 56.100 0.283 0.000 0.984 599 R CB -0.025 30.407 30.300 0.221 0.000 0.884 599 R HN 0.492 nan 8.270 nan 0.000 0.447 600 D N 1.025 121.558 120.400 0.221 0.000 2.274 600 D HA 0.218 4.858 4.640 0.000 0.000 0.239 600 D C 0.514 176.788 176.300 -0.043 0.000 1.104 600 D CA 0.135 54.184 54.000 0.081 0.000 0.840 600 D CB 1.788 42.607 40.800 0.033 0.000 1.100 600 D HN 0.257 nan 8.370 nan 0.000 0.477 601 A N 2.872 125.364 122.820 -0.547 0.000 1.997 601 A HA -0.238 4.082 4.320 0.000 0.000 0.221 601 A C 2.025 179.347 177.584 -0.438 0.000 1.172 601 A CA 2.210 53.655 52.037 -0.987 0.000 0.645 601 A CB -0.358 17.692 19.000 -1.582 0.000 0.813 601 A HN 0.611 nan 8.150 nan 0.000 0.454 602 A N -2.302 120.316 122.820 -0.338 0.000 2.015 602 A HA -0.043 4.277 4.320 0.000 0.000 0.219 602 A C 2.056 179.670 177.584 0.050 0.000 1.163 602 A CA 1.456 53.386 52.037 -0.178 0.000 0.646 602 A CB -0.600 18.290 19.000 -0.184 0.000 0.806 602 A HN 0.714 nan 8.150 nan 0.000 0.448 603 Y N 0.433 120.743 120.300 0.018 0.000 2.286 603 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 603 Y C 2.579 178.641 175.900 0.269 0.000 1.124 603 Y CA 1.637 59.818 58.100 0.135 0.000 1.178 603 Y CB 0.070 38.602 38.460 0.120 0.000 1.010 603 Y HN 0.299 nan 8.280 nan 0.000 0.536 604 S N -0.992 114.937 115.700 0.381 0.000 2.453 604 S HA -0.166 4.304 4.470 0.000 0.000 0.231 604 S C 1.534 176.356 174.600 0.370 0.000 1.005 604 S CA 0.950 59.389 58.200 0.398 0.000 0.949 604 S CB -0.506 62.894 63.200 0.333 0.000 0.774 604 S HN 0.605 nan 8.310 nan 0.000 0.510 605 H N 1.750 120.924 119.070 0.174 0.000 2.289 605 H HA -0.209 4.347 4.556 0.000 0.000 0.294 605 H C 1.945 177.311 175.328 0.063 0.000 1.095 605 H CA 2.467 58.610 56.048 0.157 0.000 1.256 605 H CB -0.742 29.103 29.762 0.137 0.000 1.359 605 H HN 0.540 nan 8.280 nan 0.000 0.487 606 H N -0.960 117.964 119.070 -0.242 0.000 2.394 606 H HA -0.224 4.332 4.556 0.000 0.000 0.297 606 H C 1.354 176.343 175.328 -0.566 0.000 1.113 606 H CA 2.362 58.095 56.048 -0.524 0.000 1.277 606 H CB -0.390 28.922 29.762 -0.751 0.000 1.370 606 H HN 0.515 nan 8.280 nan 0.000 0.506 607 Y N -1.132 119.085 120.300 -0.137 0.000 2.500 607 Y HA 0.244 4.794 4.550 0.000 0.000 0.270 607 Y C 1.404 177.271 175.900 -0.055 0.000 1.134 607 Y CA 0.382 58.405 58.100 -0.127 0.000 1.293 607 Y CB 0.389 38.804 38.460 -0.074 0.000 1.063 607 Y HN 0.002 nan 8.280 nan 0.000 0.534 608 S N 2.633 118.388 115.700 0.092 0.000 4.139 608 S HA 0.067 4.537 4.470 0.000 0.000 0.215 608 S C 0.196 174.866 174.600 0.117 0.000 1.390 608 S CA -0.616 57.688 58.200 0.174 0.000 0.885 608 S CB -1.043 62.347 63.200 0.315 0.000 1.560 608 S HN 0.272 nan 8.310 nan 0.000 0.449 609 K N 0.413 120.848 120.400 0.058 0.000 2.185 609 K HA 0.596 4.916 4.320 0.000 0.000 0.271 609 K C -0.130 176.480 176.600 0.016 0.000 1.013 609 K CA -0.498 55.793 56.287 0.006 0.000 0.943 609 K CB 1.010 33.477 32.500 -0.056 0.000 0.998 609 K HN 0.176 nan 8.250 nan 0.000 0.468 610 S N 0.410 116.090 115.700 -0.033 0.000 2.547 610 S HA 0.146 4.616 4.470 0.000 0.000 0.270 610 S C -0.969 173.562 174.600 -0.114 0.000 1.150 610 S CA -0.795 57.322 58.200 -0.138 0.000 0.850 610 S CB 1.485 64.443 63.200 -0.404 0.000 1.118 610 S HN 0.693 nan 8.310 nan 0.000 0.461 611 D N 1.735 122.066 120.400 -0.115 0.000 2.339 611 D HA 0.154 4.794 4.640 0.000 0.000 0.217 611 D C 0.978 177.218 176.300 -0.100 0.000 1.050 611 D CA 0.607 54.556 54.000 -0.086 0.000 0.856 611 D CB 0.491 41.249 40.800 -0.069 0.000 0.922 611 D HN 0.678 nan 8.370 nan 0.000 0.518 612 T N -3.375 111.080 114.554 -0.164 0.000 2.724 612 T HA 0.282 4.632 4.350 0.000 0.000 0.274 612 T C 0.817 175.383 174.700 -0.223 0.000 0.984 612 T CA -0.585 61.420 62.100 -0.159 0.000 1.024 612 T CB 1.812 70.591 68.868 -0.149 0.000 1.320 612 T HN -0.288 nan 8.240 nan 0.000 0.555 613 Q N -0.079 119.624 119.800 -0.161 0.000 2.403 613 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 613 Q C -0.092 175.776 176.000 -0.221 0.000 0.932 613 Q CA 0.342 56.081 55.803 -0.107 0.000 0.945 613 Q CB 0.306 29.039 28.738 -0.008 0.000 1.045 613 Q HN 0.594 nan 8.270 nan 0.000 0.511 614 T N 0.991 115.332 114.554 -0.355 0.000 2.771 614 T HA 0.309 4.659 4.350 0.000 0.000 0.291 614 T C -0.938 173.382 174.700 -0.633 0.000 0.954 614 T CA -0.266 61.623 62.100 -0.351 0.000 1.045 614 T CB 0.522 69.269 68.868 -0.202 0.000 0.917 614 T HN 0.137 nan 8.240 nan 0.000 0.484 615 H N 0.422 119.216 119.070 -0.460 0.000 2.768 615 H HA 0.625 5.181 4.556 0.000 0.000 0.371 615 H C 0.125 175.184 175.328 -0.449 0.000 1.151 615 H CA -0.611 55.134 56.048 -0.504 0.000 1.165 615 H CB 1.676 30.997 29.762 -0.735 0.000 1.722 615 H HN 0.502 nan 8.280 nan 0.000 0.543 619 L N 3.128 124.640 121.223 0.483 0.000 2.275 619 L HA 0.850 5.190 4.340 0.000 0.000 0.288 619 L C -0.519 176.527 176.870 0.294 0.000 1.046 619 L CA -0.331 54.633 54.840 0.207 0.000 0.805 619 L CB 1.029 43.157 42.059 0.114 0.000 1.193 619 L HN 0.799 nan 8.230 nan 0.000 0.426 620 A N 5.819 128.745 122.820 0.176 0.000 2.350 620 A HA 0.559 4.879 4.320 0.000 0.000 0.324 620 A C -0.545 177.023 177.584 -0.026 0.000 1.118 620 A CA -0.766 51.344 52.037 0.122 0.000 0.783 620 A CB 1.265 20.340 19.000 0.124 0.000 1.236 620 A HN 0.810 nan 8.150 nan 0.000 0.457 621 R N 1.568 122.069 120.500 0.001 0.000 2.216 621 R HA 0.496 4.836 4.340 0.000 0.000 0.332 621 R C -1.403 174.869 176.300 -0.046 0.000 1.056 621 R CA -0.006 56.086 56.100 -0.013 0.000 0.901 621 R CB 0.431 30.742 30.300 0.018 0.000 1.039 621 R HN 0.480 nan 8.270 nan 0.000 0.456 622 V N 6.926 126.793 119.914 -0.078 0.000 2.444 622 V HA 0.241 4.361 4.120 0.000 0.000 0.294 622 V C 0.095 176.167 176.094 -0.037 0.000 1.022 622 V CA -0.810 61.404 62.300 -0.142 0.000 0.850 622 V CB 1.785 33.313 31.823 -0.491 0.000 0.992 622 V HN 0.696 nan 8.190 nan 0.000 0.426 623 L N 5.101 126.342 121.223 0.029 0.000 2.448 623 L HA 0.163 4.503 4.340 0.000 0.000 0.278 623 L C 1.338 178.191 176.870 -0.027 0.000 1.201 623 L CA 0.032 54.843 54.840 -0.049 0.000 1.036 623 L CB 0.487 42.451 42.059 -0.158 0.000 1.325 623 L HN 0.534 nan 8.230 nan 0.000 0.441 624 V N 2.491 122.390 119.914 -0.026 0.000 2.515 624 V HA -0.117 4.003 4.120 0.000 0.000 0.250 624 V C 1.940 178.150 176.094 0.193 0.000 1.058 624 V CA 1.578 63.926 62.300 0.081 0.000 1.064 624 V CB -0.942 30.890 31.823 0.015 0.000 0.675 624 V HN 1.081 nan 8.190 nan 0.000 0.461 625 G N 0.180 109.045 108.800 0.109 0.000 2.634 625 G HA2 -0.346 3.614 3.960 0.000 0.000 0.309 625 G HA3 -0.346 3.614 3.960 0.000 0.000 0.309 625 G C -0.049 174.904 174.900 0.089 0.000 1.265 625 G CA 0.568 45.714 45.100 0.075 0.000 0.998 625 G HN 0.530 nan 8.290 nan 0.000 0.551 626 E N 0.551 120.786 120.200 0.059 0.000 2.216 626 E HA 0.593 4.943 4.350 0.000 0.000 0.279 626 E C -0.291 176.427 176.600 0.198 0.000 0.997 626 E CA -0.311 56.077 56.400 -0.020 0.000 0.817 626 E CB 0.960 30.667 29.700 0.012 0.000 1.096 626 E HN 0.559 nan 8.360 nan 0.000 0.393 627 F N 0.580 120.652 119.950 0.203 0.000 2.603 627 F HA 0.799 5.326 4.527 0.000 0.000 0.317 627 F C -0.998 174.616 175.800 -0.312 0.000 1.066 627 F CA -1.349 56.665 58.000 0.023 0.000 0.941 627 F CB 0.714 39.740 39.000 0.043 0.000 1.291 627 F HN 0.256 nan 8.300 nan 0.000 0.472 628 V N 1.339 121.107 119.914 -0.243 0.000 3.078 628 V HA 0.544 4.664 4.120 0.000 0.000 0.311 628 V C -0.588 175.426 176.094 -0.134 0.000 1.138 628 V CA -1.268 60.762 62.300 -0.450 0.000 1.007 628 V CB 2.171 33.334 31.823 -1.101 0.000 1.045 628 V HN 1.027 nan 8.190 nan 0.000 0.432 629 R N 2.147 122.595 120.500 -0.086 0.000 2.585 629 R HA 0.321 4.661 4.340 0.000 0.000 0.275 629 R C 0.393 176.765 176.300 0.120 0.000 1.018 629 R CA 0.829 56.904 56.100 -0.042 0.000 1.072 629 R CB 0.387 30.676 30.300 -0.019 0.000 0.953 629 R HN 1.002 nan 8.270 nan 0.000 0.419 630 G N 2.029 110.908 108.800 0.132 0.000 2.588 630 G HA2 0.115 4.075 3.960 0.000 0.000 0.281 630 G HA3 0.115 4.075 3.960 0.000 0.000 0.281 630 G C -0.854 174.160 174.900 0.190 0.000 1.236 630 G CA -0.503 44.811 45.100 0.356 0.000 0.969 630 G HN 0.776 nan 8.290 nan 0.000 0.504 631 N N -1.427 117.165 118.700 -0.179 0.000 2.367 631 N HA 0.327 5.067 4.740 0.000 0.000 0.278 631 N C 0.878 176.140 175.510 -0.414 0.000 1.117 631 N CA -0.194 52.511 53.050 -0.576 0.000 0.867 631 N CB 1.877 39.539 38.487 -1.375 0.000 1.649 631 N HN 0.440 nan 8.380 nan 0.000 0.479 632 A N 1.398 124.061 122.820 -0.262 0.000 2.024 632 A HA -0.154 4.166 4.320 0.000 0.000 0.220 632 A C 1.842 179.362 177.584 -0.105 0.000 1.164 632 A CA 2.286 54.238 52.037 -0.142 0.000 0.643 632 A CB -0.590 18.333 19.000 -0.127 0.000 0.806 632 A HN 0.746 nan 8.150 nan 0.000 0.451 633 S N -1.128 114.466 115.700 -0.177 0.000 2.496 633 S HA 0.176 4.646 4.470 0.000 0.000 0.224 633 S C 0.510 175.152 174.600 0.070 0.000 0.996 633 S CA -0.445 57.717 58.200 -0.063 0.000 0.927 633 S CB -0.592 62.570 63.200 -0.064 0.000 0.774 633 S HN 0.395 nan 8.310 nan 0.000 0.524 634 F N 1.266 121.230 119.950 0.024 0.000 2.538 634 F HA 0.197 4.724 4.527 0.000 0.000 0.371 634 F C 1.188 176.968 175.800 -0.034 0.000 1.087 634 F CA -0.855 57.128 58.000 -0.029 0.000 1.250 634 F CB 0.933 39.911 39.000 -0.038 0.000 1.110 634 F HN -0.074 nan 8.300 nan 0.000 0.570 635 V N 3.348 123.297 119.914 0.058 0.000 3.661 635 V HA 0.104 4.224 4.120 0.000 0.000 0.271 635 V C 0.134 176.040 176.094 -0.313 0.000 1.315 635 V CA 0.419 62.713 62.300 -0.009 0.000 1.072 635 V CB -0.192 31.659 31.823 0.047 0.000 0.830 635 V HN 0.793 nan 8.190 nan 0.000 0.443 636 R N -0.802 119.255 120.500 -0.739 0.000 2.728 636 R HA 0.490 4.830 4.340 0.000 0.000 0.274 636 R C -3.364 172.286 176.300 -1.084 0.000 1.030 636 R CA -1.783 53.632 56.100 -1.142 0.000 0.876 636 R CB 0.555 30.546 30.300 -0.516 0.000 1.259 636 R HN -0.186 nan 8.270 nan 0.000 0.468 637 P HA 0.195 nan 4.420 nan 0.000 0.271 637 P C -2.336 174.819 177.300 -0.242 0.000 1.218 637 P CA -1.041 61.812 63.100 -0.412 0.000 0.780 637 P CB 0.136 31.825 31.700 -0.018 0.000 0.901 638 P HA 0.123 nan 4.420 nan 0.000 0.275 638 P C -0.626 176.767 177.300 0.156 0.000 1.266 638 P CA -0.313 62.714 63.100 -0.122 0.000 0.793 638 P CB 0.357 31.886 31.700 -0.286 0.000 1.074 639 A N 0.953 123.733 122.820 -0.066 0.000 2.445 639 A HA 0.133 4.453 4.320 0.000 0.000 0.242 639 A C 0.195 177.619 177.584 -0.267 0.000 1.075 639 A CA -0.205 51.547 52.037 -0.475 0.000 0.777 639 A CB -0.482 18.174 19.000 -0.574 0.000 1.013 639 A HN 0.394 nan 8.150 nan 0.000 0.493 640 K N 2.364 122.473 120.400 -0.485 0.000 2.315 640 K HA 0.156 4.476 4.320 0.000 0.000 0.291 640 K C 0.156 176.608 176.600 -0.248 0.000 1.074 640 K CA 0.171 56.171 56.287 -0.477 0.000 0.936 640 K CB 0.564 32.669 32.500 -0.658 0.000 1.049 640 K HN 0.776 nan 8.250 nan 0.000 0.471 645 N N 1.504 120.117 118.700 -0.145 0.000 2.732 645 N HA 0.655 5.395 4.740 0.000 0.000 0.230 645 N C -1.064 174.336 175.510 -0.184 0.000 1.487 645 N CA 0.602 53.547 53.050 -0.175 0.000 0.765 645 N CB 1.347 39.806 38.487 -0.047 0.000 1.384 645 N HN 0.907 nan 8.380 nan 0.000 0.530 646 A N 1.117 123.742 122.820 -0.326 0.000 2.350 646 A HA 0.829 5.149 4.320 0.000 0.000 0.324 646 A C -1.151 176.141 177.584 -0.486 0.000 1.118 646 A CA -0.319 51.565 52.037 -0.254 0.000 0.783 646 A CB 0.650 19.516 19.000 -0.223 0.000 1.236 646 A HN 0.268 nan 8.150 nan 0.000 0.457 647 F N -0.049 119.789 119.950 -0.187 0.000 2.556 647 F HA 0.563 5.090 4.527 0.000 0.000 0.327 647 F C -0.135 175.532 175.800 -0.222 0.000 1.059 647 F CA -0.479 57.406 58.000 -0.192 0.000 0.953 647 F CB 1.111 40.043 39.000 -0.113 0.000 1.227 647 F HN 0.557 nan 8.300 nan 0.000 0.478 648 Y N 1.081 121.442 120.300 0.102 0.000 2.426 648 Y HA 0.028 4.578 4.550 0.000 0.000 0.344 648 Y C 1.385 177.337 175.900 0.087 0.000 1.256 648 Y CA 0.214 58.349 58.100 0.058 0.000 1.451 648 Y CB 0.338 38.823 38.460 0.042 0.000 1.342 648 Y HN 0.536 nan 8.280 nan 0.000 0.600 649 D N -0.630 119.930 120.400 0.267 0.000 2.346 649 D HA 0.033 4.673 4.640 0.000 0.000 0.206 649 D C 0.190 176.641 176.300 0.252 0.000 1.001 649 D CA 0.815 54.934 54.000 0.198 0.000 0.871 649 D CB 0.294 41.178 40.800 0.139 0.000 0.943 649 D HN 0.438 nan 8.370 nan 0.000 0.518 650 S N -1.301 114.589 115.700 0.318 0.000 2.661 650 S HA 0.522 4.992 4.470 0.000 0.000 0.268 650 S C -1.156 173.630 174.600 0.310 0.000 1.162 650 S CA -0.921 57.478 58.200 0.331 0.000 0.817 650 S CB 1.848 65.216 63.200 0.281 0.000 1.141 650 S HN 0.063 nan 8.310 nan 0.000 0.477 651 C N 1.189 120.633 119.300 0.239 0.000 2.707 651 C HA 0.995 5.455 4.460 0.000 0.000 0.313 651 C C 0.127 175.028 174.990 -0.148 0.000 1.209 651 C CA -0.052 59.034 59.018 0.112 0.000 1.635 651 C CB 1.141 29.045 27.740 0.273 0.000 2.206 651 C HN 1.125 nan 8.230 nan 0.000 0.485 652 V N 1.006 120.732 119.914 -0.314 0.000 3.167 652 V HA 0.663 4.783 4.120 0.000 0.000 0.310 652 V C 0.335 175.951 176.094 -0.796 0.000 1.207 652 V CA -0.528 61.372 62.300 -0.666 0.000 1.059 652 V CB 1.774 33.044 31.823 -0.921 0.000 1.079 652 V HN 0.882 nan 8.190 nan 0.000 0.446 653 N N 0.745 118.869 118.700 -0.961 0.000 2.290 653 N HA 0.025 4.765 4.740 0.000 0.000 0.179 653 N C 0.666 175.874 175.510 -0.503 0.000 1.016 653 N CA 1.220 53.656 53.050 -1.024 0.000 0.871 653 N CB 0.289 38.326 38.487 -0.750 0.000 0.987 653 N HN 0.845 nan 8.380 nan 0.000 0.431 654 S N -0.487 114.958 115.700 -0.425 0.000 2.677 654 S HA 0.421 4.891 4.470 0.000 0.000 0.283 654 S C 0.604 175.087 174.600 -0.195 0.000 1.159 654 S CA -0.778 57.277 58.200 -0.242 0.000 1.001 654 S CB 1.546 64.636 63.200 -0.183 0.000 1.032 654 S HN -0.070 nan 8.310 nan 0.000 0.487 655 V N 4.756 124.635 119.914 -0.059 0.000 2.515 655 V HA -0.096 4.024 4.120 0.000 0.000 0.250 655 V C 2.461 178.634 176.094 0.131 0.000 1.058 655 V CA 2.394 64.766 62.300 0.121 0.000 1.064 655 V CB -0.693 31.185 31.823 0.091 0.000 0.675 655 V HN 0.965 nan 8.190 nan 0.000 0.461 656 S N -0.954 114.767 115.700 0.035 0.000 2.446 656 S HA -0.014 4.456 4.470 0.000 0.000 0.225 656 S C 0.843 175.455 174.600 0.020 0.000 1.016 656 S CA 0.769 58.990 58.200 0.035 0.000 0.943 656 S CB 0.088 63.295 63.200 0.012 0.000 0.786 656 S HN 0.569 nan 8.310 nan 0.000 0.508 657 D N 1.983 122.364 120.400 -0.032 0.000 2.586 657 D HA 0.344 4.984 4.640 0.000 0.000 0.254 657 D C -3.168 173.041 176.300 -0.152 0.000 1.248 657 D CA -1.802 52.166 54.000 -0.054 0.000 0.843 657 D CB 1.328 42.103 40.800 -0.042 0.000 1.332 657 D HN 0.077 nan 8.370 nan 0.000 0.523 658 P HA 0.226 nan 4.420 nan 0.000 0.276 658 P C 0.143 177.181 177.300 -0.436 0.000 1.235 658 P CA -0.174 62.597 63.100 -0.548 0.000 0.772 658 P CB 2.101 33.225 31.700 -0.960 0.000 0.871 659 S N 2.101 117.507 115.700 -0.491 0.000 2.665 659 S HA 0.295 4.765 4.470 0.000 0.000 0.240 659 S C 0.738 175.158 174.600 -0.301 0.000 1.081 659 S CA -0.010 58.023 58.200 -0.279 0.000 0.887 659 S CB 0.211 63.261 63.200 -0.251 0.000 0.805 659 S HN 0.389 nan 8.310 nan 0.000 0.486 660 I N 1.666 121.920 120.570 -0.526 0.000 2.433 660 I HA 0.445 4.615 4.170 0.000 0.000 0.292 660 I C -1.614 174.129 176.117 -0.623 0.000 1.001 660 I CA -0.585 60.486 61.300 -0.380 0.000 1.119 660 I CB 1.767 39.587 38.000 -0.302 0.000 1.289 660 I HN 0.068 nan 8.210 nan 0.000 0.438 661 F N 4.863 124.693 119.950 -0.199 0.000 2.529 661 F HA 0.537 5.064 4.527 0.000 0.000 0.320 661 F C -0.279 175.361 175.800 -0.266 0.000 1.118 661 F CA -0.936 56.931 58.000 -0.221 0.000 0.915 661 F CB 2.035 40.955 39.000 -0.133 0.000 1.161 661 F HN -0.033 nan 8.300 nan 0.000 0.445 662 V N 5.077 124.841 119.914 -0.250 0.000 2.417 662 V HA 0.460 4.580 4.120 0.000 0.000 0.291 662 V C -0.339 175.509 176.094 -0.410 0.000 1.024 662 V CA -0.646 61.310 62.300 -0.573 0.000 0.861 662 V CB 1.656 32.970 31.823 -0.850 0.000 0.985 662 V HN 0.454 nan 8.190 nan 0.000 0.436 663 I N 4.837 125.188 120.570 -0.365 0.000 2.389 663 I HA 0.384 4.554 4.170 0.000 0.000 0.288 663 I C 0.018 175.957 176.117 -0.297 0.000 0.999 663 I CA -0.097 61.100 61.300 -0.173 0.000 1.129 663 I CB 1.556 39.567 38.000 0.018 0.000 1.288 663 I HN 0.557 nan 8.210 nan 0.000 0.444 664 F N 2.679 122.648 119.950 0.032 0.000 2.746 664 F HA 0.148 4.675 4.527 0.000 0.000 0.297 664 F C 1.028 176.882 175.800 0.089 0.000 1.113 664 F CA -0.114 57.909 58.000 0.039 0.000 1.367 664 F CB 0.362 39.356 39.000 -0.009 0.000 1.111 664 F HN 0.385 nan 8.300 nan 0.000 0.590 665 E N 1.433 121.761 120.200 0.214 0.000 2.155 665 E HA 0.166 4.516 4.350 0.000 0.000 0.264 665 E C 0.753 177.403 176.600 0.084 0.000 0.886 665 E CA -0.529 55.939 56.400 0.114 0.000 0.752 665 E CB 0.959 30.714 29.700 0.091 0.000 1.133 665 E HN 0.270 nan 8.360 nan 0.000 0.414 666 K N 3.708 124.123 120.400 0.026 0.000 2.211 666 K HA -0.140 4.180 4.320 0.000 0.000 0.203 666 K C 0.740 177.440 176.600 0.167 0.000 1.050 666 K CA 1.294 57.634 56.287 0.088 0.000 0.945 666 K CB -0.247 32.290 32.500 0.061 0.000 0.732 666 K HN 0.636 nan 8.250 nan 0.000 0.451 667 H N 0.929 120.088 119.070 0.150 0.000 2.541 667 H HA -0.036 4.520 4.556 0.000 0.000 0.289 667 H C 1.246 176.666 175.328 0.154 0.000 1.054 667 H CA 0.750 56.895 56.048 0.162 0.000 1.250 667 H CB 0.067 29.919 29.762 0.149 0.000 1.369 667 H HN 0.422 nan 8.280 nan 0.000 0.578 668 Q N 0.757 120.686 119.800 0.214 0.000 2.466 668 Q HA 0.072 4.412 4.340 0.000 0.000 0.210 668 Q C -0.456 175.688 176.000 0.240 0.000 0.961 668 Q CA 0.084 55.968 55.803 0.135 0.000 0.953 668 Q CB 0.792 29.568 28.738 0.064 0.000 1.011 668 Q HN 0.183 nan 8.270 nan 0.000 0.516 669 V N 0.258 120.360 119.914 0.313 0.000 2.709 669 V HA 0.290 4.410 4.120 0.000 0.000 0.308 669 V C -1.334 174.875 176.094 0.192 0.000 1.062 669 V CA -1.104 61.302 62.300 0.177 0.000 0.901 669 V CB 1.487 33.350 31.823 0.067 0.000 1.003 669 V HN 0.023 nan 8.190 nan 0.000 0.425 670 Y N 6.850 127.008 120.300 -0.235 0.000 2.328 670 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 670 Y C -2.531 173.337 175.900 -0.053 0.000 0.960 670 Y CA -2.797 55.157 58.100 -0.245 0.000 1.134 670 Y CB 2.657 40.803 38.460 -0.524 0.000 1.166 670 Y HN 0.447 nan 8.280 nan 0.000 0.464 671 P HA 0.116 nan 4.420 nan 0.000 0.275 671 P C -0.273 176.756 177.300 -0.453 0.000 1.276 671 P CA 0.350 63.241 63.100 -0.349 0.000 0.782 671 P CB 1.520 32.820 31.700 -0.668 0.000 0.851 672 E N 2.755 122.917 120.200 -0.064 0.000 2.175 672 E HA 0.032 4.382 4.350 0.000 0.000 0.195 672 E C -0.387 175.967 176.600 -0.409 0.000 0.934 672 E CA 0.488 56.801 56.400 -0.145 0.000 0.870 672 E CB 0.283 30.002 29.700 0.031 0.000 0.838 672 E HN 0.401 nan 8.360 nan 0.000 0.474 673 Y N -0.495 119.919 120.300 0.191 0.000 2.512 673 Y HA 0.378 4.928 4.550 0.000 0.000 0.348 673 Y C -0.788 175.139 175.900 0.044 0.000 0.990 673 Y CA -1.098 57.071 58.100 0.115 0.000 1.033 673 Y CB 2.109 40.614 38.460 0.074 0.000 1.259 673 Y HN -0.290 nan 8.280 nan 0.000 0.461 674 V N 4.825 124.770 119.914 0.052 0.000 2.333 674 V HA 0.370 4.490 4.120 0.000 0.000 0.274 674 V C -0.155 175.918 176.094 -0.035 0.000 1.028 674 V CA -0.656 61.509 62.300 -0.225 0.000 0.851 674 V CB 0.582 32.227 31.823 -0.296 0.000 1.000 674 V HN 0.560 nan 8.190 nan 0.000 0.456 675 I N 4.715 125.284 120.570 -0.002 0.000 2.304 675 I HA 0.384 4.554 4.170 0.000 0.000 0.291 675 I C 0.142 176.315 176.117 0.095 0.000 1.018 675 I CA -0.127 61.187 61.300 0.023 0.000 1.260 675 I CB 1.303 39.306 38.000 0.006 0.000 1.390 675 I HN 0.639 nan 8.210 nan 0.000 0.475 676 Q N 7.575 127.418 119.800 0.070 0.000 2.314 676 Q HA 0.426 4.766 4.340 0.000 0.000 0.259 676 Q C -1.618 174.473 176.000 0.153 0.000 0.951 676 Q CA -0.621 55.231 55.803 0.082 0.000 0.909 676 Q CB 1.302 30.063 28.738 0.038 0.000 1.236 676 Q HN 0.623 nan 8.270 nan 0.000 0.444 677 Y N -0.552 119.764 120.300 0.028 0.000 2.638 677 Y HA 0.766 5.316 4.550 0.000 0.000 0.339 677 Y C -0.977 175.015 175.900 0.153 0.000 1.084 677 Y CA -1.133 57.010 58.100 0.072 0.000 1.068 677 Y CB 1.883 40.347 38.460 0.007 0.000 1.294 677 Y HN 0.374 nan 8.280 nan 0.000 0.480 678 T N 0.184 114.922 114.554 0.306 0.000 2.841 678 T HA 0.289 4.639 4.350 0.000 0.000 0.283 678 T C 0.574 175.429 174.700 0.259 0.000 1.000 678 T CA -0.040 62.180 62.100 0.200 0.000 0.977 678 T CB 1.082 70.041 68.868 0.152 0.000 0.979 678 T HN 0.964 nan 8.240 nan 0.000 0.446 679 T N 1.025 115.620 114.554 0.068 0.000 3.160 679 T HA 0.169 4.519 4.350 0.000 0.000 0.257 679 T C 1.045 175.884 174.700 0.232 0.000 1.147 679 T CA 0.256 62.318 62.100 -0.063 0.000 1.064 679 T CB -0.351 68.434 68.868 -0.138 0.000 0.949 679 T HN 0.600 nan 8.240 nan 0.000 0.526 680 S N 0.000 115.834 115.700 0.223 0.000 2.498 680 S HA 0.000 4.470 4.470 0.000 0.000 0.327 680 S CA 0.000 58.295 58.200 0.159 0.000 1.107 680 S CB 0.000 63.220 63.200 0.033 0.000 0.593 680 S HN 0.000 nan 8.310 nan 0.000 0.517