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 1nx0_1_B DATA FIRST_RESID 394 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS 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 394 E HA 0.000 nan 4.350 nan 0.000 0.291 394 E C 0.000 176.646 176.600 0.076 0.000 1.382 394 E CA 0.000 56.431 56.400 0.051 0.000 0.976 394 E CB 0.000 29.728 29.700 0.046 0.000 0.812 395 E N 1.883 122.133 120.200 0.083 0.000 2.106 395 E HA -0.086 4.275 4.350 0.018 0.000 0.192 395 E C 1.802 178.519 176.600 0.195 0.000 0.984 395 E CA 1.169 57.642 56.400 0.122 0.000 0.806 395 E CB 0.067 29.817 29.700 0.084 0.000 0.750 395 E HN 0.403 nan 8.360 nan 0.000 0.458 396 V N 1.573 121.593 119.914 0.176 0.000 2.332 396 V HA -0.251 3.880 4.120 0.018 0.000 0.248 396 V C 2.600 178.837 176.094 0.239 0.000 1.055 396 V CA 2.050 64.517 62.300 0.278 0.000 1.038 396 V CB -0.570 31.384 31.823 0.217 0.000 0.651 396 V HN 0.209 nan 8.190 nan 0.000 0.450 397 R N -0.104 120.471 120.500 0.124 0.000 2.081 397 R HA -0.242 4.109 4.340 0.018 0.000 0.235 397 R C 2.395 178.746 176.300 0.085 0.000 1.131 397 R CA 2.013 58.148 56.100 0.058 0.000 0.960 397 R CB -0.206 30.116 30.300 0.037 0.000 0.856 397 R HN 0.494 nan 8.270 nan 0.000 0.436 398 Q N -0.151 119.730 119.800 0.135 0.000 2.046 398 Q HA -0.147 4.204 4.340 0.018 0.000 0.200 398 Q C 1.681 177.805 176.000 0.205 0.000 0.975 398 Q CA 1.760 57.647 55.803 0.140 0.000 0.836 398 Q CB -0.424 28.402 28.738 0.146 0.000 0.896 398 Q HN 0.383 nan 8.270 nan 0.000 0.428 399 F N 0.335 120.385 119.950 0.167 0.000 2.216 399 F HA -0.086 4.452 4.527 0.017 0.000 0.300 399 F C 2.246 178.264 175.800 0.364 0.000 1.085 399 F CA 1.449 59.613 58.000 0.273 0.000 1.326 399 F CB -0.078 39.126 39.000 0.340 0.000 1.027 399 F HN 0.059 nan 8.300 nan 0.000 0.497 400 R N 0.510 121.173 120.500 0.272 0.000 2.081 400 R HA -0.164 4.187 4.340 0.018 0.000 0.235 400 R C 2.405 178.695 176.300 -0.017 0.000 1.131 400 R CA 1.783 57.814 56.100 -0.116 0.000 0.960 400 R CB -0.500 29.572 30.300 -0.380 0.000 0.856 400 R HN 0.256 nan 8.270 nan 0.000 0.436 401 R N -0.191 120.305 120.500 -0.006 0.000 2.148 401 R HA -0.016 4.335 4.340 0.018 0.000 0.223 401 R C 2.137 178.407 176.300 -0.049 0.000 1.088 401 R CA 1.192 57.277 56.100 -0.024 0.000 0.985 401 R CB -0.234 30.059 30.300 -0.012 0.000 0.880 401 R HN 0.393 nan 8.270 nan 0.000 0.451 402 L N -0.226 120.956 121.223 -0.069 0.000 2.068 402 L HA -0.050 4.301 4.340 0.018 0.000 0.204 402 L C 1.973 178.713 176.870 -0.216 0.000 1.076 402 L CA 1.064 55.808 54.840 -0.160 0.000 0.753 402 L CB -0.365 41.554 42.059 -0.233 0.000 0.910 402 L HN 0.204 nan 8.230 nan 0.000 0.439 403 F N 1.231 120.976 119.950 -0.341 0.000 2.091 403 F HA -0.288 4.257 4.527 0.031 0.000 0.299 403 F C 2.389 178.052 175.800 -0.229 0.000 1.103 403 F CA 1.686 59.510 58.000 -0.293 0.000 1.228 403 F CB -0.583 38.449 39.000 0.054 0.000 0.984 403 F HN 0.146 nan 8.300 nan 0.000 0.477 404 A N -0.374 122.359 122.820 -0.145 0.000 1.958 404 A HA -0.327 4.004 4.320 0.018 0.000 0.221 404 A C 2.081 179.483 177.584 -0.303 0.000 1.178 404 A CA 2.049 53.956 52.037 -0.216 0.000 0.642 404 A CB -1.014 17.938 19.000 -0.080 0.000 0.816 404 A HN 0.568 nan 8.150 nan 0.000 0.453 405 Q N -0.765 118.873 119.800 -0.269 0.000 2.378 405 Q HA 0.135 4.485 4.340 0.018 0.000 0.205 405 Q C 1.610 177.422 176.000 -0.314 0.000 0.954 405 Q CA 0.905 56.564 55.803 -0.239 0.000 0.901 405 Q CB -0.222 28.409 28.738 -0.179 0.000 0.981 405 Q HN 0.718 nan 8.270 nan 0.000 0.483 406 L N -1.599 119.337 121.223 -0.479 0.000 2.357 406 L HA 0.262 4.612 4.340 0.018 0.000 0.211 406 L C 1.996 178.491 176.870 -0.624 0.000 1.075 406 L CA 0.579 55.091 54.840 -0.547 0.000 0.830 406 L CB -0.332 41.312 42.059 -0.692 0.000 0.996 406 L HN 0.178 nan 8.230 nan 0.000 0.467 407 A N 0.216 122.537 122.820 -0.831 0.000 1.831 407 A HA 0.437 4.768 4.320 0.018 0.000 0.213 407 A C 1.307 178.680 177.584 -0.352 0.000 1.223 407 A CA 1.173 52.805 52.037 -0.674 0.000 0.604 407 A CB -0.725 17.744 19.000 -0.885 0.000 0.878 407 A HN 0.407 nan 8.150 nan 0.000 0.450 408 G N -1.586 107.039 108.800 -0.291 0.000 2.685 408 G HA2 -0.085 3.886 3.960 0.018 0.000 0.387 408 G HA3 -0.085 3.886 3.960 0.018 0.000 0.387 408 G C -0.035 174.796 174.900 -0.115 0.000 1.324 408 G CA 0.291 45.286 45.100 -0.174 0.000 0.878 408 G HN 0.356 nan 8.290 nan 0.000 0.527 409 D N 0.492 120.844 120.400 -0.081 0.000 3.866 409 D HA -0.248 4.403 4.640 0.018 0.000 0.210 409 D C 1.926 178.205 176.300 -0.036 0.000 1.279 409 D CA 2.562 56.532 54.000 -0.051 0.000 0.868 409 D CB -0.190 40.585 40.800 -0.041 0.000 0.938 409 D HN 0.769 nan 8.370 nan 0.000 0.571 410 D N -0.993 119.387 120.400 -0.034 0.000 2.340 410 D HA -0.052 4.599 4.640 0.018 0.000 0.220 410 D C 0.790 177.099 176.300 0.015 0.000 1.039 410 D CA 0.140 54.136 54.000 -0.007 0.000 0.866 410 D CB 0.118 40.918 40.800 0.001 0.000 0.913 410 D HN 0.131 nan 8.370 nan 0.000 0.523 411 M N 0.358 119.951 119.600 -0.011 0.000 2.818 411 M HA -0.192 4.299 4.480 0.018 0.000 0.194 411 M C -0.712 175.691 176.300 0.172 0.000 0.586 411 M CA 1.004 56.334 55.300 0.049 0.000 0.664 411 M CB -1.937 30.728 32.600 0.109 0.000 2.418 411 M HN 0.258 nan 8.290 nan 0.000 0.517 412 E N -1.238 119.003 120.200 0.067 0.000 2.393 412 E HA 0.651 5.012 4.350 0.018 0.000 0.273 412 E C -0.677 175.916 176.600 -0.013 0.000 0.918 412 E CA -0.955 55.549 56.400 0.174 0.000 0.773 412 E CB 2.589 32.385 29.700 0.160 0.000 1.275 412 E HN -0.010 nan 8.360 nan 0.000 0.451 413 V N 2.286 122.221 119.914 0.035 0.000 2.350 413 V HA 0.145 4.276 4.120 0.018 0.000 0.276 413 V C 0.410 176.524 176.094 0.034 0.000 1.028 413 V CA -0.338 61.921 62.300 -0.069 0.000 0.860 413 V CB 0.876 32.614 31.823 -0.142 0.000 0.990 413 V HN 0.758 nan 8.190 nan 0.000 0.453 414 S N 4.853 120.555 115.700 0.004 0.000 2.634 414 S HA 0.519 5.000 4.470 0.018 0.000 0.261 414 S C 1.473 176.102 174.600 0.049 0.000 1.271 414 S CA 0.103 58.325 58.200 0.036 0.000 0.985 414 S CB 1.475 64.686 63.200 0.018 0.000 0.968 414 S HN 0.935 nan 8.310 nan 0.000 0.568 415 A N 0.992 123.847 122.820 0.057 0.000 1.902 415 A HA -0.007 4.324 4.320 0.018 0.000 0.217 415 A C 2.277 179.894 177.584 0.054 0.000 1.181 415 A CA 2.111 54.186 52.037 0.062 0.000 0.623 415 A CB -1.949 17.086 19.000 0.058 0.000 0.818 415 A HN 0.882 nan 8.150 nan 0.000 0.443 416 T N -0.170 114.407 114.554 0.039 0.000 2.746 416 T HA -0.134 4.227 4.350 0.018 0.000 0.267 416 T C 1.776 176.487 174.700 0.019 0.000 1.039 416 T CA 1.693 63.812 62.100 0.032 0.000 1.142 416 T CB -0.232 68.648 68.868 0.020 0.000 0.866 416 T HN 0.650 nan 8.240 nan 0.000 0.444 417 E N 0.275 120.474 120.200 -0.001 0.000 2.106 417 E HA -0.058 4.303 4.350 0.018 0.000 0.192 417 E C 2.100 178.690 176.600 -0.015 0.000 0.984 417 E CA 0.598 56.977 56.400 -0.033 0.000 0.806 417 E CB -0.162 29.489 29.700 -0.081 0.000 0.750 417 E HN 0.221 nan 8.360 nan 0.000 0.458 418 L N 0.882 122.122 121.223 0.029 0.000 2.027 418 L HA -0.145 4.206 4.340 0.018 0.000 0.206 418 L C 2.273 179.170 176.870 0.044 0.000 1.074 418 L CA 1.628 56.515 54.840 0.079 0.000 0.745 418 L CB -0.387 41.748 42.059 0.126 0.000 0.898 418 L HN 0.161 nan 8.230 nan 0.000 0.433 419 M N -0.605 119.026 119.600 0.052 0.000 2.073 419 M HA -0.276 4.214 4.480 0.018 0.000 0.258 419 M C 1.932 178.274 176.300 0.070 0.000 1.070 419 M CA 2.188 57.533 55.300 0.075 0.000 1.103 419 M CB -0.349 32.312 32.600 0.101 0.000 1.321 419 M HN 0.410 nan 8.290 nan 0.000 0.405 420 N N 0.839 119.569 118.700 0.049 0.000 2.084 420 N HA -0.125 4.626 4.740 0.018 0.000 0.190 420 N C 1.775 177.304 175.510 0.033 0.000 1.030 420 N CA 1.776 54.851 53.050 0.041 0.000 0.849 420 N CB -0.600 37.895 38.487 0.014 0.000 1.012 420 N HN 0.474 nan 8.380 nan 0.000 0.423 421 I N 0.748 121.324 120.570 0.009 0.000 2.118 421 I HA -0.277 3.904 4.170 0.018 0.000 0.241 421 I C 1.994 178.137 176.117 0.043 0.000 1.070 421 I CA 0.894 62.194 61.300 -0.001 0.000 1.327 421 I CB -0.233 37.756 38.000 -0.019 0.000 1.034 421 I HN 0.038 nan 8.210 nan 0.000 0.405 422 L N 0.778 122.020 121.223 0.032 0.000 1.989 422 L HA -0.247 4.104 4.340 0.018 0.000 0.211 422 L C 2.230 179.183 176.870 0.138 0.000 1.071 422 L CA 1.899 56.738 54.840 -0.002 0.000 0.749 422 L CB -1.209 40.610 42.059 -0.401 0.000 0.890 422 L HN 0.273 nan 8.230 nan 0.000 0.431 423 N N -0.460 118.346 118.700 0.176 0.000 2.223 423 N HA -0.156 4.595 4.740 0.018 0.000 0.185 423 N C 1.724 177.338 175.510 0.173 0.000 1.016 423 N CA 0.915 54.111 53.050 0.243 0.000 0.863 423 N CB -0.142 38.473 38.487 0.213 0.000 0.983 423 N HN 0.399 nan 8.380 nan 0.000 0.429 424 K N 0.309 120.782 120.400 0.121 0.000 2.211 424 K HA 0.020 4.351 4.320 0.018 0.000 0.203 424 K C 1.781 178.450 176.600 0.115 0.000 1.050 424 K CA 0.507 56.848 56.287 0.090 0.000 0.945 424 K CB 0.203 32.733 32.500 0.051 0.000 0.732 424 K HN 0.002 nan 8.250 nan 0.000 0.451 425 V N 1.000 121.015 119.914 0.169 0.000 2.379 425 V HA -0.172 3.959 4.120 0.018 0.000 0.243 425 V C 2.313 178.595 176.094 0.312 0.000 1.035 425 V CA 1.456 63.905 62.300 0.247 0.000 1.035 425 V CB -0.204 31.810 31.823 0.319 0.000 0.673 425 V HN 0.165 nan 8.190 nan 0.000 0.457 426 V N -2.038 118.055 119.914 0.298 0.000 2.490 426 V HA -0.216 3.915 4.120 0.018 0.000 0.250 426 V C 2.223 178.424 176.094 0.180 0.000 1.061 426 V CA 2.431 64.888 62.300 0.261 0.000 1.064 426 V CB -1.638 30.401 31.823 0.360 0.000 0.670 426 V HN 0.515 nan 8.190 nan 0.000 0.461 427 T N 0.527 115.169 114.554 0.147 0.000 2.720 427 T HA -0.162 4.199 4.350 0.018 0.000 0.268 427 T C 1.867 176.577 174.700 0.017 0.000 1.037 427 T CA 2.025 64.173 62.100 0.080 0.000 1.144 427 T CB -0.401 68.508 68.868 0.068 0.000 0.864 427 T HN 0.507 nan 8.240 nan 0.000 0.444 428 R N 0.816 121.303 120.500 -0.023 0.000 2.343 428 R HA 0.015 4.366 4.340 0.018 0.000 0.202 428 R C -0.101 175.870 176.300 -0.548 0.000 1.023 428 R CA 0.520 56.485 56.100 -0.224 0.000 1.084 428 R CB -0.026 30.132 30.300 -0.236 0.000 0.956 428 R HN 0.504 nan 8.270 nan 0.000 0.478 429 H N -1.308 117.763 119.070 0.001 0.000 2.596 429 H HA 0.146 4.713 4.556 0.018 0.000 0.240 429 H C -2.180 173.123 175.328 -0.041 0.000 1.406 429 H CA -1.863 54.164 56.048 -0.034 0.000 1.504 429 H CB 1.659 31.369 29.762 -0.088 0.000 1.688 429 H HN -0.080 nan 8.280 nan 0.000 0.546 430 P HA -0.169 nan 4.420 nan 0.000 0.216 430 P C 1.481 178.806 177.300 0.041 0.000 1.150 430 P CA 1.268 64.390 63.100 0.036 0.000 0.837 430 P CB 0.329 32.042 31.700 0.021 0.000 0.786 431 D N -0.570 119.859 120.400 0.048 0.000 2.354 431 D HA -0.139 4.512 4.640 0.018 0.000 0.216 431 D C 0.415 176.743 176.300 0.046 0.000 0.970 431 D CA 0.682 54.711 54.000 0.049 0.000 0.905 431 D CB -0.550 40.283 40.800 0.054 0.000 0.903 431 D HN 0.250 nan 8.370 nan 0.000 0.508 432 L N 1.292 122.507 121.223 -0.013 0.000 2.314 432 L HA 0.184 4.535 4.340 0.018 0.000 0.275 432 L C 0.610 177.482 176.870 0.003 0.000 1.068 432 L CA -0.711 54.062 54.840 -0.112 0.000 0.894 432 L CB 0.955 42.714 42.059 -0.501 0.000 1.275 432 L HN -0.142 nan 8.230 nan 0.000 0.432 433 K N 2.789 123.253 120.400 0.107 0.000 2.484 433 K HA 0.201 4.532 4.320 0.018 0.000 0.280 433 K C -0.244 176.430 176.600 0.123 0.000 1.013 433 K CA 0.583 56.938 56.287 0.114 0.000 1.029 433 K CB 0.609 33.188 32.500 0.132 0.000 0.902 433 K HN 0.543 nan 8.250 nan 0.000 0.481 434 T N 2.288 116.895 114.554 0.088 0.000 2.983 434 T HA 0.071 4.432 4.350 0.018 0.000 0.357 434 T C -1.413 173.315 174.700 0.046 0.000 1.830 434 T CA -0.788 61.351 62.100 0.064 0.000 1.080 434 T CB 0.873 69.789 68.868 0.081 0.000 1.675 434 T HN 0.655 nan 8.240 nan 0.000 0.497 435 D N 1.576 121.986 120.400 0.016 0.000 2.525 435 D HA 0.419 5.070 4.640 0.018 0.000 0.229 435 D C 0.941 177.259 176.300 0.030 0.000 1.202 435 D CA 0.900 54.916 54.000 0.026 0.000 0.828 435 D CB 0.339 41.149 40.800 0.016 0.000 1.008 435 D HN 1.187 nan 8.370 nan 0.000 0.493 436 G N 0.817 109.639 108.800 0.037 0.000 2.758 436 G HA2 -0.247 3.724 3.960 0.018 0.000 0.686 436 G HA3 -0.247 3.724 3.960 0.018 0.000 0.686 436 G C -0.650 174.257 174.900 0.013 0.000 1.389 436 G CA -0.994 44.170 45.100 0.107 0.000 0.845 436 G HN 0.124 nan 8.290 nan 0.000 0.572 437 F N 1.714 121.725 119.950 0.102 0.000 2.444 437 F HA 0.517 5.056 4.527 0.020 0.000 0.360 437 F C 1.526 177.367 175.800 0.069 0.000 1.106 437 F CA 0.648 58.699 58.000 0.086 0.000 1.170 437 F CB 1.185 40.243 39.000 0.098 0.000 1.113 437 F HN 0.746 nan 8.300 nan 0.000 0.521 438 G N 2.773 111.664 108.800 0.152 0.000 2.594 438 G HA2 0.179 4.150 3.960 0.018 0.000 0.243 438 G HA3 0.179 4.150 3.960 0.018 0.000 0.243 438 G C 0.962 175.938 174.900 0.126 0.000 1.229 438 G CA -0.417 44.749 45.100 0.110 0.000 0.843 438 G HN 0.754 nan 8.290 nan 0.000 0.578 439 I N 0.260 120.884 120.570 0.091 0.000 2.286 439 I HA -0.147 4.034 4.170 0.018 0.000 0.248 439 I C 2.247 178.406 176.117 0.070 0.000 1.115 439 I CA 1.984 63.332 61.300 0.080 0.000 1.392 439 I CB -0.174 37.861 38.000 0.058 0.000 1.065 439 I HN 0.603 nan 8.210 nan 0.000 0.418 440 D N -1.163 119.270 120.400 0.055 0.000 2.144 440 D HA -0.167 4.484 4.640 0.018 0.000 0.200 440 D C 2.006 178.336 176.300 0.049 0.000 0.978 440 D CA 1.669 55.692 54.000 0.040 0.000 0.833 440 D CB -1.132 39.681 40.800 0.022 0.000 0.961 440 D HN 0.296 nan 8.370 nan 0.000 0.470 441 T N 0.497 115.096 114.554 0.075 0.000 2.746 441 T HA -0.124 4.237 4.350 0.018 0.000 0.267 441 T C 2.226 176.999 174.700 0.123 0.000 1.039 441 T CA 1.236 63.398 62.100 0.103 0.000 1.142 441 T CB -0.497 68.455 68.868 0.140 0.000 0.866 441 T HN 0.282 nan 8.240 nan 0.000 0.444 442 C N 1.038 120.422 119.300 0.139 0.000 2.440 442 C HA 0.027 4.498 4.460 0.018 0.000 0.278 442 C C 2.864 177.897 174.990 0.072 0.000 1.295 442 C CA 0.374 59.464 59.018 0.120 0.000 1.738 442 C CB -0.965 26.847 27.740 0.121 0.000 1.987 442 C HN 0.527 nan 8.230 nan 0.000 0.492 443 R N 0.475 121.006 120.500 0.052 0.000 2.081 443 R HA -0.140 4.210 4.340 0.018 0.000 0.235 443 R C 2.526 178.810 176.300 -0.026 0.000 1.131 443 R CA 1.682 57.794 56.100 0.021 0.000 0.960 443 R CB -0.470 29.843 30.300 0.021 0.000 0.856 443 R HN 0.520 nan 8.270 nan 0.000 0.436 444 S N 0.332 116.023 115.700 -0.015 0.000 2.368 444 S HA -0.126 4.355 4.470 0.018 0.000 0.224 444 S C 1.958 176.531 174.600 -0.046 0.000 1.029 444 S CA 1.122 59.293 58.200 -0.048 0.000 0.988 444 S CB 0.017 63.211 63.200 -0.010 0.000 0.838 444 S HN 0.194 nan 8.310 nan 0.000 0.462 445 M N 0.442 120.051 119.600 0.015 0.000 2.117 445 M HA -0.077 4.414 4.480 0.018 0.000 0.262 445 M C 2.163 178.475 176.300 0.019 0.000 1.065 445 M CA 1.299 56.621 55.300 0.037 0.000 1.114 445 M CB -0.584 32.066 32.600 0.084 0.000 1.361 445 M HN 0.230 nan 8.290 nan 0.000 0.408 446 V N 0.605 120.529 119.914 0.017 0.000 2.233 446 V HA -0.297 3.834 4.120 0.018 0.000 0.247 446 V C 2.669 178.725 176.094 -0.064 0.000 1.050 446 V CA 2.177 64.492 62.300 0.024 0.000 1.010 446 V CB -1.271 30.579 31.823 0.046 0.000 0.637 446 V HN 0.536 nan 8.190 nan 0.000 0.444 447 A N -0.560 122.119 122.820 -0.235 0.000 1.873 447 A HA -0.234 4.097 4.320 0.018 0.000 0.218 447 A C 2.432 179.760 177.584 -0.426 0.000 1.193 447 A CA 2.389 54.015 52.037 -0.686 0.000 0.629 447 A CB -0.995 17.381 19.000 -1.039 0.000 0.826 447 A HN 0.318 nan 8.150 nan 0.000 0.447 448 V N -0.440 119.332 119.914 -0.238 0.000 2.490 448 V HA -0.230 3.901 4.120 0.018 0.000 0.250 448 V C 2.452 178.530 176.094 -0.027 0.000 1.061 448 V CA 2.039 64.277 62.300 -0.103 0.000 1.064 448 V CB -0.402 31.390 31.823 -0.052 0.000 0.670 448 V HN 0.531 nan 8.190 nan 0.000 0.461 449 M N -0.981 118.615 119.600 -0.006 0.000 2.476 449 M HA 0.103 4.594 4.480 0.018 0.000 0.262 449 M C 0.976 177.297 176.300 0.034 0.000 1.111 449 M CA 0.578 55.894 55.300 0.027 0.000 1.127 449 M CB -0.803 31.841 32.600 0.074 0.000 1.376 449 M HN 0.271 nan 8.290 nan 0.000 0.465 450 D N 0.934 121.371 120.400 0.061 0.000 2.848 450 D HA 0.056 4.707 4.640 0.018 0.000 0.232 450 D C 0.911 177.298 176.300 0.145 0.000 1.107 450 D CA 0.148 54.228 54.000 0.133 0.000 1.020 450 D CB 0.206 41.145 40.800 0.231 0.000 1.148 450 D HN 0.011 nan 8.370 nan 0.000 0.453 451 S N 0.984 116.724 115.700 0.066 0.000 2.374 451 S HA -0.227 4.254 4.470 0.018 0.000 0.227 451 S C 1.230 175.861 174.600 0.052 0.000 1.037 451 S CA 1.575 59.801 58.200 0.044 0.000 1.024 451 S CB -0.164 63.026 63.200 -0.015 0.000 0.861 451 S HN 0.687 nan 8.310 nan 0.000 0.456 452 D N 0.902 121.332 120.400 0.051 0.000 2.319 452 D HA 0.022 4.673 4.640 0.018 0.000 0.230 452 D C 0.577 176.901 176.300 0.040 0.000 1.094 452 D CA 0.738 54.761 54.000 0.038 0.000 0.856 452 D CB -1.382 39.438 40.800 0.034 0.000 0.915 452 D HN 0.369 nan 8.370 nan 0.000 0.517 453 T N -2.787 111.811 114.554 0.072 0.000 3.639 453 T HA -0.285 4.076 4.350 0.018 0.000 0.386 453 T C 0.886 175.595 174.700 0.014 0.000 0.764 453 T CA 1.309 63.428 62.100 0.031 0.000 1.954 453 T CB -3.080 65.726 68.868 -0.104 0.000 1.755 453 T HN 0.458 nan 8.240 nan 0.000 0.715 454 T N -3.289 111.307 114.554 0.070 0.000 3.060 454 T HA 0.522 4.883 4.350 0.018 0.000 0.249 454 T C 2.245 176.993 174.700 0.079 0.000 1.079 454 T CA 0.720 62.854 62.100 0.057 0.000 1.013 454 T CB 0.250 69.159 68.868 0.068 0.000 0.975 454 T HN 2.059 nan 8.240 nan 0.000 0.518 455 G N 1.048 109.932 108.800 0.140 0.000 2.284 455 G HA2 -0.216 3.755 3.960 0.018 0.000 0.230 455 G HA3 -0.216 3.755 3.960 0.018 0.000 0.230 455 G C -0.014 174.981 174.900 0.157 0.000 1.021 455 G CA 0.195 45.401 45.100 0.177 0.000 0.619 455 G HN 0.708 nan 8.290 nan 0.000 0.510 456 K N -0.542 119.936 120.400 0.131 0.000 2.349 456 K HA 0.833 5.163 4.320 0.018 0.000 0.243 456 K C -0.226 176.464 176.600 0.151 0.000 1.058 456 K CA -0.797 55.565 56.287 0.125 0.000 0.871 456 K CB 1.382 33.940 32.500 0.097 0.000 1.337 456 K HN 0.111 nan 8.250 nan 0.000 0.469 457 L N 1.695 123.027 121.223 0.182 0.000 2.257 457 L HA 0.447 4.798 4.340 0.018 0.000 0.290 457 L C 0.687 177.734 176.870 0.295 0.000 1.044 457 L CA -0.612 54.370 54.840 0.238 0.000 0.810 457 L CB 1.102 43.357 42.059 0.327 0.000 1.193 457 L HN 0.722 nan 8.230 nan 0.000 0.425 458 G N 0.979 109.910 108.800 0.217 0.000 2.621 458 G HA2 0.097 4.068 3.960 0.018 0.000 0.271 458 G HA3 0.097 4.068 3.960 0.018 0.000 0.271 458 G C 0.408 175.323 174.900 0.024 0.000 1.236 458 G CA -0.372 44.849 45.100 0.202 0.000 0.958 458 G HN 0.589 nan 8.290 nan 0.000 0.512 459 F N 0.215 119.867 119.950 -0.496 0.000 2.043 459 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 459 F C 2.587 178.224 175.800 -0.272 0.000 1.118 459 F CA 2.595 59.993 58.000 -1.002 0.000 1.202 459 F CB -0.185 38.338 39.000 -0.795 0.000 0.965 459 F HN 0.489 nan 8.300 nan 0.000 0.482 460 E N 0.488 120.550 120.200 -0.230 0.000 2.070 460 E HA -0.230 4.131 4.350 0.018 0.000 0.197 460 E C 2.132 178.648 176.600 -0.141 0.000 1.004 460 E CA 2.043 58.315 56.400 -0.214 0.000 0.805 460 E CB -0.345 29.346 29.700 -0.016 0.000 0.744 460 E HN 0.642 nan 8.360 nan 0.000 0.451 461 E N -1.094 119.082 120.200 -0.040 0.000 2.106 461 E HA -0.158 4.203 4.350 0.018 0.000 0.192 461 E C 1.875 178.543 176.600 0.113 0.000 0.984 461 E CA 0.865 57.287 56.400 0.036 0.000 0.806 461 E CB -0.244 29.500 29.700 0.074 0.000 0.750 461 E HN 0.257 nan 8.360 nan 0.000 0.458 462 F N 2.067 122.007 119.950 -0.017 0.000 2.146 462 F HA -0.111 4.425 4.527 0.014 0.000 0.298 462 F C 2.233 178.095 175.800 0.104 0.000 1.096 462 F CA 1.442 59.506 58.000 0.107 0.000 1.275 462 F CB 0.047 39.197 39.000 0.250 0.000 1.008 462 F HN -0.237 nan 8.300 nan 0.000 0.480 463 K N -0.995 119.343 120.400 -0.102 0.000 2.063 463 K HA -0.285 4.046 4.320 0.018 0.000 0.208 463 K C 2.243 178.683 176.600 -0.266 0.000 1.048 463 K CA 1.894 58.019 56.287 -0.270 0.000 0.928 463 K CB -0.687 31.428 32.500 -0.641 0.000 0.713 463 K HN 0.428 nan 8.250 nan 0.000 0.442 464 Y N 0.978 121.107 120.300 -0.286 0.000 2.114 464 Y HA -0.266 4.290 4.550 0.010 0.000 0.284 464 Y C 2.001 177.731 175.900 -0.284 0.000 1.143 464 Y CA 1.643 59.590 58.100 -0.256 0.000 1.135 464 Y CB -0.336 38.019 38.460 -0.175 0.000 0.980 464 Y HN 0.115 nan 8.280 nan 0.000 0.499 465 L N 0.034 121.247 121.223 -0.017 0.000 1.989 465 L HA -0.251 4.100 4.340 0.018 0.000 0.211 465 L C 2.365 179.059 176.870 -0.293 0.000 1.071 465 L CA 2.199 56.971 54.840 -0.113 0.000 0.749 465 L CB -1.274 40.776 42.059 -0.013 0.000 0.890 465 L HN 0.604 nan 8.230 nan 0.000 0.431 466 W N 0.303 121.282 121.300 -0.535 0.000 2.358 466 W HA -0.245 4.423 4.660 0.013 0.000 0.303 466 W C 2.148 178.406 176.519 -0.436 0.000 1.208 466 W CA 1.513 58.566 57.345 -0.487 0.000 1.274 466 W CB -0.187 28.975 29.460 -0.498 0.000 1.138 466 W HN 0.353 nan 8.180 nan 0.000 0.515 467 N N 0.579 118.961 118.700 -0.530 0.000 2.223 467 N HA -0.188 4.563 4.740 0.018 0.000 0.185 467 N C 1.242 176.290 175.510 -0.771 0.000 1.016 467 N CA 1.600 54.280 53.050 -0.617 0.000 0.863 467 N CB -0.896 37.264 38.487 -0.545 0.000 0.983 467 N HN 0.461 nan 8.380 nan 0.000 0.429 468 N N 0.335 118.478 118.700 -0.929 0.000 2.171 468 N HA 0.078 4.829 4.740 0.018 0.000 0.184 468 N C 1.784 176.581 175.510 -1.188 0.000 1.021 468 N CA 0.363 52.581 53.050 -1.385 0.000 0.854 468 N CB 0.175 37.636 38.487 -1.711 0.000 0.994 468 N HN 0.139 nan 8.380 nan 0.000 0.426 469 I N 2.119 122.236 120.570 -0.755 0.000 2.142 469 I HA -0.295 3.886 4.170 0.018 0.000 0.240 469 I C 2.453 178.293 176.117 -0.461 0.000 1.078 469 I CA 1.158 62.195 61.300 -0.437 0.000 1.343 469 I CB -0.313 37.400 38.000 -0.478 0.000 1.046 469 I HN 0.230 nan 8.210 nan 0.000 0.405 470 K N 2.312 122.217 120.400 -0.825 0.000 2.063 470 K HA -0.235 4.096 4.320 0.018 0.000 0.208 470 K C 2.039 178.465 176.600 -0.290 0.000 1.048 470 K CA 1.856 57.791 56.287 -0.587 0.000 0.928 470 K CB -0.492 31.604 32.500 -0.673 0.000 0.713 470 K HN 0.412 nan 8.250 nan 0.000 0.442 471 K N -0.096 120.093 120.400 -0.352 0.000 2.062 471 K HA -0.111 4.220 4.320 0.018 0.000 0.205 471 K C 1.794 178.412 176.600 0.031 0.000 1.051 471 K CA 0.979 57.142 56.287 -0.207 0.000 0.941 471 K CB -0.282 32.014 32.500 -0.341 0.000 0.719 471 K HN 0.215 nan 8.250 nan 0.000 0.440 472 W N 2.225 123.497 121.300 -0.048 0.000 2.425 472 W HA -0.010 4.664 4.660 0.024 0.000 0.277 472 W C 2.370 179.073 176.519 0.307 0.000 1.231 472 W CA 0.531 57.938 57.345 0.103 0.000 1.248 472 W CB -0.650 28.797 29.460 -0.021 0.000 1.117 472 W HN 0.372 nan 8.180 nan 0.000 0.568 473 Q N 0.742 120.793 119.800 0.419 0.000 2.119 473 Q HA -0.102 4.249 4.340 0.018 0.000 0.201 473 Q C 2.138 178.306 176.000 0.279 0.000 0.972 473 Q CA 1.869 57.930 55.803 0.430 0.000 0.847 473 Q CB -0.362 28.513 28.738 0.228 0.000 0.903 473 Q HN 0.156 nan 8.270 nan 0.000 0.433 474 A N 0.930 123.857 122.820 0.179 0.000 1.898 474 A HA -0.117 4.213 4.320 0.018 0.000 0.216 474 A C 2.193 179.908 177.584 0.219 0.000 1.181 474 A CA 1.233 53.351 52.037 0.135 0.000 0.620 474 A CB -0.656 18.387 19.000 0.071 0.000 0.819 474 A HN 0.415 nan 8.150 nan 0.000 0.442 475 I N -1.990 118.761 120.570 0.301 0.000 2.286 475 I HA -0.269 3.912 4.170 0.018 0.000 0.248 475 I C 2.434 178.773 176.117 0.371 0.000 1.115 475 I CA 1.650 63.174 61.300 0.374 0.000 1.392 475 I CB -0.419 37.813 38.000 0.386 0.000 1.065 475 I HN 0.528 nan 8.210 nan 0.000 0.418 476 Y N 2.126 122.521 120.300 0.157 0.000 2.097 476 Y HA -0.315 4.246 4.550 0.018 0.000 0.282 476 Y C 2.503 178.410 175.900 0.013 0.000 1.152 476 Y CA 1.829 59.872 58.100 -0.096 0.000 1.136 476 Y CB -0.171 38.293 38.460 0.006 0.000 0.975 476 Y HN -0.019 nan 8.280 nan 0.000 0.498 477 K N -0.206 120.365 120.400 0.285 0.000 2.147 477 K HA -0.245 4.086 4.320 0.018 0.000 0.205 477 K C 2.254 178.888 176.600 0.056 0.000 1.049 477 K CA 1.480 57.858 56.287 0.151 0.000 0.936 477 K CB -0.237 32.332 32.500 0.115 0.000 0.722 477 K HN 0.486 nan 8.250 nan 0.000 0.446 478 Q N 0.038 119.895 119.800 0.095 0.000 2.084 478 Q HA -0.145 4.206 4.340 0.018 0.000 0.202 478 Q C 1.160 177.036 176.000 -0.206 0.000 0.978 478 Q CA 1.513 57.297 55.803 -0.031 0.000 0.844 478 Q CB 0.075 28.826 28.738 0.022 0.000 0.898 478 Q HN 0.260 nan 8.270 nan 0.000 0.426 479 F N 0.368 120.256 119.950 -0.104 0.000 2.797 479 F HA 0.082 4.619 4.527 0.018 0.000 0.302 479 F C 0.436 176.120 175.800 -0.194 0.000 1.130 479 F CA 0.127 58.045 58.000 -0.136 0.000 1.387 479 F CB 0.274 39.193 39.000 -0.135 0.000 1.107 479 F HN 0.029 nan 8.300 nan 0.000 0.577 480 D N 0.734 121.069 120.400 -0.107 0.000 2.896 480 D HA 0.066 4.717 4.640 0.018 0.000 0.240 480 D C 1.633 177.886 176.300 -0.078 0.000 1.193 480 D CA 0.042 53.962 54.000 -0.133 0.000 0.983 480 D CB 0.132 40.841 40.800 -0.152 0.000 1.074 480 D HN 0.108 nan 8.370 nan 0.000 0.496 481 V N 0.814 120.681 119.914 -0.078 0.000 2.233 481 V HA -0.329 3.802 4.120 0.018 0.000 0.252 481 V C 1.362 177.428 176.094 -0.047 0.000 1.063 481 V CA 2.271 64.527 62.300 -0.072 0.000 1.032 481 V CB -1.066 30.716 31.823 -0.069 0.000 0.645 481 V HN 0.440 nan 8.190 nan 0.000 0.446 482 D N -0.460 119.919 120.400 -0.034 0.000 2.332 482 D HA 0.066 4.717 4.640 0.018 0.000 0.244 482 D C 1.033 177.325 176.300 -0.013 0.000 1.136 482 D CA 0.044 54.031 54.000 -0.021 0.000 0.884 482 D CB -0.830 39.961 40.800 -0.015 0.000 0.906 482 D HN 0.650 nan 8.370 nan 0.000 0.520 483 R N -0.434 120.057 120.500 -0.015 0.000 3.322 483 R HA -0.198 4.153 4.340 0.018 0.000 0.253 483 R C 0.757 177.064 176.300 0.011 0.000 0.987 483 R CA 0.776 56.876 56.100 0.000 0.000 0.666 483 R CB -2.444 27.858 30.300 0.003 0.000 1.072 483 R HN 0.507 nan 8.270 nan 0.000 0.447 484 S N -1.812 113.893 115.700 0.008 0.000 2.528 484 S HA 0.190 4.671 4.470 0.018 0.000 0.219 484 S C 1.630 176.257 174.600 0.045 0.000 0.985 484 S CA 0.441 58.652 58.200 0.019 0.000 0.914 484 S CB 1.025 64.231 63.200 0.009 0.000 0.776 484 S HN 0.938 nan 8.310 nan 0.000 0.526 485 G N -0.055 108.783 108.800 0.063 0.000 2.199 485 G HA2 -0.223 3.748 3.960 0.018 0.000 0.254 485 G HA3 -0.223 3.748 3.960 0.018 0.000 0.254 485 G C 0.169 175.199 174.900 0.216 0.000 0.982 485 G CA 0.384 45.561 45.100 0.128 0.000 0.632 485 G HN 0.875 nan 8.290 nan 0.000 0.529 486 T N -0.349 114.267 114.554 0.103 0.000 2.887 486 T HA 0.691 5.051 4.350 0.018 0.000 0.292 486 T C -0.512 174.090 174.700 -0.164 0.000 1.087 486 T CA -0.594 61.553 62.100 0.078 0.000 1.009 486 T CB 1.259 70.180 68.868 0.089 0.000 1.203 486 T HN 0.435 nan 8.240 nan 0.000 0.518 487 I N 2.340 122.761 120.570 -0.248 0.000 2.336 487 I HA 0.433 4.614 4.170 0.018 0.000 0.292 487 I C 1.284 177.348 176.117 -0.088 0.000 0.991 487 I CA -0.862 60.275 61.300 -0.272 0.000 1.227 487 I CB 1.330 39.081 38.000 -0.416 0.000 1.366 487 I HN 0.726 nan 8.210 nan 0.000 0.466 488 G N 2.998 111.769 108.800 -0.048 0.000 2.544 488 G HA2 0.124 4.095 3.960 0.018 0.000 0.242 488 G HA3 0.124 4.095 3.960 0.018 0.000 0.242 488 G C 1.030 175.938 174.900 0.014 0.000 1.247 488 G CA -0.087 45.009 45.100 -0.007 0.000 0.840 488 G HN 0.778 nan 8.290 nan 0.000 0.578 489 S N -0.100 115.613 115.700 0.021 0.000 2.402 489 S HA -0.188 4.293 4.470 0.018 0.000 0.229 489 S C 2.411 177.052 174.600 0.068 0.000 1.021 489 S CA 1.499 59.724 58.200 0.041 0.000 0.974 489 S CB -0.439 62.776 63.200 0.026 0.000 0.800 489 S HN 0.912 nan 8.310 nan 0.000 0.484 490 S N 1.871 117.598 115.700 0.045 0.000 2.428 490 S HA 0.012 4.493 4.470 0.018 0.000 0.230 490 S C 1.506 176.137 174.600 0.051 0.000 1.014 490 S CA 0.752 58.976 58.200 0.041 0.000 0.957 490 S CB -0.439 62.777 63.200 0.028 0.000 0.784 490 S HN 0.670 nan 8.310 nan 0.000 0.499 491 E N 1.087 121.329 120.200 0.069 0.000 2.400 491 E HA 0.281 4.642 4.350 0.018 0.000 0.195 491 E C 1.766 178.436 176.600 0.116 0.000 1.012 491 E CA 0.081 56.565 56.400 0.140 0.000 0.875 491 E CB -0.250 29.538 29.700 0.146 0.000 0.859 491 E HN 0.402 nan 8.360 nan 0.000 0.498 492 L N 1.830 123.088 121.223 0.058 0.000 2.042 492 L HA -0.129 4.222 4.340 0.018 0.000 0.210 492 L C -0.442 176.396 176.870 -0.053 0.000 1.076 492 L CA 1.289 56.153 54.840 0.040 0.000 0.749 492 L CB -1.266 40.834 42.059 0.067 0.000 0.893 492 L HN 0.202 nan 8.230 nan 0.000 0.432 493 P HA -0.149 nan 4.420 nan 0.000 0.218 493 P C 1.524 178.746 177.300 -0.130 0.000 1.149 493 P CA 1.991 64.864 63.100 -0.378 0.000 0.817 493 P CB -0.095 31.293 31.700 -0.521 0.000 0.785 494 G N 0.467 109.237 108.800 -0.050 0.000 2.394 494 G HA2 -0.129 3.842 3.960 0.018 0.000 0.215 494 G HA3 -0.129 3.842 3.960 0.018 0.000 0.215 494 G C 1.867 176.463 174.900 -0.506 0.000 1.165 494 G CA 0.903 46.020 45.100 0.028 0.000 0.784 494 G HN 0.344 nan 8.290 nan 0.000 0.535 495 A N 0.439 122.688 122.820 -0.950 0.000 1.908 495 A HA 0.087 4.418 4.320 0.018 0.000 0.218 495 A C 2.152 179.593 177.584 -0.238 0.000 1.181 495 A CA 1.363 52.667 52.037 -1.222 0.000 0.627 495 A CB -0.528 18.164 19.000 -0.514 0.000 0.818 495 A HN 0.251 nan 8.150 nan 0.000 0.445 496 F N 0.317 120.130 119.950 -0.229 0.000 2.084 496 F HA -0.089 4.451 4.527 0.021 0.000 0.296 496 F C 2.534 178.324 175.800 -0.018 0.000 1.111 496 F CA 1.422 59.362 58.000 -0.101 0.000 1.224 496 F CB -0.590 38.366 39.000 -0.075 0.000 0.991 496 F HN 0.206 nan 8.300 nan 0.000 0.471 497 E N 0.195 120.484 120.200 0.149 0.000 2.097 497 E HA -0.258 4.103 4.350 0.018 0.000 0.196 497 E C 2.398 179.030 176.600 0.053 0.000 1.000 497 E CA 1.323 57.790 56.400 0.112 0.000 0.804 497 E CB -0.717 29.064 29.700 0.134 0.000 0.740 497 E HN 0.339 nan 8.360 nan 0.000 0.454 498 A N 1.424 124.262 122.820 0.030 0.000 1.883 498 A HA -0.131 4.200 4.320 0.018 0.000 0.217 498 A C 2.396 180.012 177.584 0.054 0.000 1.186 498 A CA 2.171 54.251 52.037 0.071 0.000 0.624 498 A CB -0.620 18.433 19.000 0.089 0.000 0.822 498 A HN 0.278 nan 8.150 nan 0.000 0.444 499 A N -1.970 120.887 122.820 0.060 0.000 2.178 499 A HA 0.322 4.653 4.320 0.018 0.000 0.218 499 A C 1.908 179.417 177.584 -0.125 0.000 1.157 499 A CA 1.566 53.682 52.037 0.130 0.000 0.689 499 A CB -1.013 18.077 19.000 0.149 0.000 0.787 499 A HN 2.043 nan 8.150 nan 0.000 0.465 500 G N -2.834 105.831 108.800 -0.224 0.000 2.144 500 G HA2 -0.197 3.774 3.960 0.018 0.000 0.218 500 G HA3 -0.197 3.774 3.960 0.018 0.000 0.218 500 G C -0.132 174.247 174.900 -0.867 0.000 0.988 500 G CA -0.060 44.733 45.100 -0.512 0.000 0.659 500 G HN 0.364 nan 8.290 nan 0.000 0.522 501 F N 2.065 121.729 119.950 -0.476 0.000 2.405 501 F HA 0.553 5.091 4.527 0.019 0.000 0.355 501 F C 0.626 176.233 175.800 -0.323 0.000 1.121 501 F CA -0.802 56.921 58.000 -0.462 0.000 1.112 501 F CB 1.079 39.919 39.000 -0.268 0.000 1.126 501 F HN 0.069 nan 8.300 nan 0.000 0.481 502 H N 5.998 125.105 119.070 0.063 0.000 2.572 502 H HA 0.453 5.020 4.556 0.019 0.000 0.248 502 H C -0.671 174.755 175.328 0.163 0.000 1.397 502 H CA -0.537 55.561 56.048 0.083 0.000 1.319 502 H CB 0.205 29.977 29.762 0.018 0.000 1.452 502 H HN 0.507 nan 8.280 nan 0.000 0.535 503 L N 0.417 121.822 121.223 0.304 0.000 2.309 503 L HA 0.638 4.989 4.340 0.018 0.000 0.261 503 L C -0.011 176.968 176.870 0.182 0.000 1.021 503 L CA -0.870 54.134 54.840 0.274 0.000 0.823 503 L CB 2.229 44.488 42.059 0.333 0.000 1.366 503 L HN 0.252 nan 8.230 nan 0.000 0.423 504 N N -1.206 117.585 118.700 0.152 0.000 3.355 504 N HA 0.219 4.970 4.740 0.018 0.000 0.238 504 N C -1.144 174.444 175.510 0.129 0.000 1.466 504 N CA -0.396 52.719 53.050 0.108 0.000 0.882 504 N CB 1.208 39.721 38.487 0.043 0.000 1.406 504 N HN 0.916 nan 8.380 nan 0.000 0.500 505 E N -0.024 120.248 120.200 0.120 0.000 3.171 505 E HA -0.385 3.976 4.350 0.018 0.000 0.412 505 E C 0.770 177.479 176.600 0.181 0.000 1.516 505 E CA 1.959 58.436 56.400 0.129 0.000 1.196 505 E CB -1.196 28.566 29.700 0.102 0.000 1.522 505 E HN 0.825 nan 8.360 nan 0.000 0.487 506 H N 2.169 121.271 119.070 0.054 0.000 2.256 506 H HA 0.056 4.623 4.556 0.018 0.000 0.299 506 H C 2.315 177.669 175.328 0.043 0.000 1.071 506 H CA 2.202 58.273 56.048 0.038 0.000 1.280 506 H CB -0.594 29.182 29.762 0.024 0.000 1.370 506 H HN 0.247 nan 8.280 nan 0.000 0.490 507 L N 0.108 121.356 121.223 0.041 0.000 1.987 507 L HA -0.314 4.037 4.340 0.018 0.000 0.230 507 L C 2.389 179.252 176.870 -0.012 0.000 1.089 507 L CA 2.463 57.288 54.840 -0.024 0.000 0.802 507 L CB -1.585 40.517 42.059 0.070 0.000 0.905 507 L HN 0.426 nan 8.230 nan 0.000 0.441 508 Y N 0.590 120.857 120.300 -0.055 0.000 2.069 508 Y HA -0.320 4.240 4.550 0.018 0.000 0.278 508 Y C 2.900 178.728 175.900 -0.121 0.000 1.175 508 Y CA 2.160 60.197 58.100 -0.105 0.000 1.134 508 Y CB -0.526 37.872 38.460 -0.103 0.000 0.965 508 Y HN 0.217 nan 8.280 nan 0.000 0.498 509 S N 0.218 115.837 115.700 -0.135 0.000 2.374 509 S HA -0.289 4.192 4.470 0.018 0.000 0.227 509 S C 2.034 176.487 174.600 -0.246 0.000 1.037 509 S CA 1.863 59.941 58.200 -0.204 0.000 1.024 509 S CB -0.437 62.738 63.200 -0.041 0.000 0.861 509 S HN 0.526 nan 8.310 nan 0.000 0.456 510 M N -0.023 119.438 119.600 -0.231 0.000 2.117 510 M HA -0.091 4.400 4.480 0.018 0.000 0.262 510 M C 1.928 178.124 176.300 -0.172 0.000 1.065 510 M CA 1.228 56.404 55.300 -0.206 0.000 1.114 510 M CB -0.532 31.925 32.600 -0.238 0.000 1.361 510 M HN 0.237 nan 8.290 nan 0.000 0.408 511 I N 0.564 121.020 120.570 -0.190 0.000 2.099 511 I HA -0.313 3.868 4.170 0.018 0.000 0.239 511 I C 2.227 178.257 176.117 -0.144 0.000 1.066 511 I CA 1.440 62.676 61.300 -0.107 0.000 1.324 511 I CB -0.662 37.228 38.000 -0.183 0.000 1.037 511 I HN 0.200 nan 8.210 nan 0.000 0.401 512 I N 0.186 120.505 120.570 -0.418 0.000 2.113 512 I HA -0.359 3.822 4.170 0.018 0.000 0.242 512 I C 2.646 178.659 176.117 -0.174 0.000 1.064 512 I CA 1.631 62.721 61.300 -0.349 0.000 1.320 512 I CB -1.343 36.367 38.000 -0.482 0.000 1.028 512 I HN 0.345 nan 8.210 nan 0.000 0.406 513 R N 0.689 121.081 120.500 -0.180 0.000 2.103 513 R HA -0.249 4.102 4.340 0.018 0.000 0.242 513 R C 2.408 178.626 176.300 -0.136 0.000 1.142 513 R CA 2.116 58.137 56.100 -0.133 0.000 0.960 513 R CB -0.168 30.056 30.300 -0.127 0.000 0.858 513 R HN 0.157 nan 8.270 nan 0.000 0.439 514 R N -1.073 119.333 120.500 -0.156 0.000 2.161 514 R HA -0.033 4.318 4.340 0.018 0.000 0.213 514 R C 0.726 176.747 176.300 -0.465 0.000 1.055 514 R CA 1.461 57.379 56.100 -0.304 0.000 0.996 514 R CB 0.036 30.124 30.300 -0.352 0.000 0.901 514 R HN 0.372 nan 8.270 nan 0.000 0.456 515 Y N -0.826 119.415 120.300 -0.098 0.000 2.432 515 Y HA 0.350 4.912 4.550 0.019 0.000 0.252 515 Y C 0.728 176.600 175.900 -0.047 0.000 1.097 515 Y CA 0.072 58.131 58.100 -0.067 0.000 1.250 515 Y CB 0.446 38.874 38.460 -0.054 0.000 1.245 515 Y HN 0.021 nan 8.280 nan 0.000 0.522 516 S N 0.703 116.434 115.700 0.052 0.000 2.624 516 S HA 0.217 4.698 4.470 0.018 0.000 0.263 516 S C -0.083 174.520 174.600 0.005 0.000 1.287 516 S CA -0.708 57.505 58.200 0.021 0.000 0.990 516 S CB 1.030 64.208 63.200 -0.037 0.000 0.950 516 S HN 0.293 nan 8.310 nan 0.000 0.561 517 D N 0.012 120.419 120.400 0.012 0.000 2.478 517 D HA 0.200 4.851 4.640 0.018 0.000 0.269 517 D C 0.721 177.016 176.300 -0.009 0.000 1.232 517 D CA -0.568 53.435 54.000 0.005 0.000 1.059 517 D CB -0.128 40.683 40.800 0.018 0.000 1.104 517 D HN 0.565 nan 8.370 nan 0.000 0.566 518 E N -0.971 119.224 120.200 -0.008 0.000 2.267 518 E HA 0.040 4.401 4.350 0.018 0.000 0.197 518 E C 1.709 178.303 176.600 -0.010 0.000 0.998 518 E CA 1.459 57.852 56.400 -0.011 0.000 0.830 518 E CB -0.421 29.274 29.700 -0.008 0.000 0.751 518 E HN 0.624 nan 8.360 nan 0.000 0.491 519 G N -1.226 107.572 108.800 -0.005 0.000 3.159 519 G HA2 0.366 4.337 3.960 0.018 0.000 0.232 519 G HA3 0.366 4.337 3.960 0.018 0.000 0.232 519 G C 1.013 175.910 174.900 -0.006 0.000 1.116 519 G CA -0.015 45.083 45.100 -0.004 0.000 0.767 519 G HN 0.427 nan 8.290 nan 0.000 0.547 520 G N 0.056 108.849 108.800 -0.011 0.000 2.194 520 G HA2 -0.256 3.715 3.960 0.018 0.000 0.236 520 G HA3 -0.256 3.715 3.960 0.018 0.000 0.236 520 G C 0.191 175.087 174.900 -0.006 0.000 0.987 520 G CA -0.185 44.904 45.100 -0.019 0.000 0.635 520 G HN 0.431 nan 8.290 nan 0.000 0.520 521 N N 0.489 119.193 118.700 0.007 0.000 2.530 521 N HA 0.480 5.231 4.740 0.018 0.000 0.273 521 N C -0.081 175.455 175.510 0.044 0.000 1.173 521 N CA 0.163 53.225 53.050 0.019 0.000 0.967 521 N CB 1.337 39.836 38.487 0.020 0.000 1.109 521 N HN 0.460 nan 8.380 nan 0.000 0.453 522 M N 2.006 121.646 119.600 0.067 0.000 2.243 522 M HA 0.149 4.640 4.480 0.018 0.000 0.324 522 M C -0.856 175.568 176.300 0.206 0.000 1.031 522 M CA -0.839 54.545 55.300 0.140 0.000 0.949 522 M CB 0.966 33.688 32.600 0.204 0.000 1.615 522 M HN 0.537 nan 8.290 nan 0.000 0.430 523 D N 3.020 123.556 120.400 0.227 0.000 2.451 523 D HA 0.078 4.729 4.640 0.018 0.000 0.259 523 D C 0.582 177.119 176.300 0.395 0.000 1.201 523 D CA -0.334 53.850 54.000 0.307 0.000 1.028 523 D CB 0.328 41.233 40.800 0.174 0.000 1.095 523 D HN 0.564 nan 8.370 nan 0.000 0.539 524 F N 0.821 120.818 119.950 0.079 0.000 2.046 524 F HA -0.186 4.352 4.527 0.017 0.000 0.297 524 F C 2.069 177.815 175.800 -0.090 0.000 1.123 524 F CA 2.449 60.331 58.000 -0.198 0.000 1.199 524 F CB -0.457 38.297 39.000 -0.411 0.000 0.972 524 F HN 0.497 nan 8.300 nan 0.000 0.474 525 D N -0.738 119.416 120.400 -0.410 0.000 2.149 525 D HA -0.242 4.409 4.640 0.018 0.000 0.198 525 D C 1.639 177.712 176.300 -0.379 0.000 0.990 525 D CA 1.737 55.169 54.000 -0.947 0.000 0.839 525 D CB -1.334 38.657 40.800 -1.348 0.000 0.948 525 D HN 0.492 nan 8.370 nan 0.000 0.460 526 N N -0.456 118.169 118.700 -0.125 0.000 2.142 526 N HA -0.093 4.657 4.740 0.018 0.000 0.186 526 N C 1.797 177.298 175.510 -0.016 0.000 1.023 526 N CA 0.566 53.657 53.050 0.068 0.000 0.852 526 N CB -0.224 38.370 38.487 0.178 0.000 0.998 526 N HN 0.113 nan 8.380 nan 0.000 0.424 527 F N 2.219 122.099 119.950 -0.118 0.000 2.075 527 F HA -0.174 4.365 4.527 0.018 0.000 0.297 527 F C 2.153 177.739 175.800 -0.358 0.000 1.113 527 F CA 1.185 59.099 58.000 -0.144 0.000 1.218 527 F CB -0.080 39.001 39.000 0.136 0.000 0.984 527 F HN -0.091 nan 8.300 nan 0.000 0.472 528 I N 0.824 121.190 120.570 -0.341 0.000 2.142 528 I HA -0.292 3.889 4.170 0.018 0.000 0.240 528 I C 2.805 178.737 176.117 -0.308 0.000 1.078 528 I CA 1.848 62.930 61.300 -0.363 0.000 1.343 528 I CB -1.869 35.983 38.000 -0.246 0.000 1.046 528 I HN 0.345 nan 8.210 nan 0.000 0.405 529 S N 0.408 116.014 115.700 -0.155 0.000 2.370 529 S HA -0.277 4.204 4.470 0.018 0.000 0.226 529 S C 2.383 176.778 174.600 -0.341 0.000 1.033 529 S CA 1.468 59.614 58.200 -0.088 0.000 1.011 529 S CB -1.548 61.692 63.200 0.068 0.000 0.852 529 S HN 0.578 nan 8.310 nan 0.000 0.457 530 C N 1.767 120.633 119.300 -0.723 0.000 2.413 530 C HA 0.037 4.508 4.460 0.018 0.000 0.276 530 C C 2.667 177.093 174.990 -0.940 0.000 1.236 530 C CA 0.983 59.270 59.018 -1.218 0.000 1.735 530 C CB -1.746 25.041 27.740 -1.588 0.000 2.031 530 C HN 0.689 nan 8.230 nan 0.000 0.474 531 L N 0.401 120.917 121.223 -1.177 0.000 2.093 531 L HA -0.083 4.268 4.340 0.018 0.000 0.208 531 L C 2.736 179.038 176.870 -0.947 0.000 1.085 531 L CA 1.198 55.108 54.840 -1.551 0.000 0.755 531 L CB -0.741 39.804 42.059 -2.524 0.000 0.904 531 L HN 0.252 nan 8.230 nan 0.000 0.435 532 V N 0.052 119.693 119.914 -0.456 0.000 2.332 532 V HA -0.333 3.798 4.120 0.018 0.000 0.248 532 V C 2.711 178.822 176.094 0.028 0.000 1.055 532 V CA 2.004 64.370 62.300 0.110 0.000 1.038 532 V CB -0.623 31.282 31.823 0.136 0.000 0.651 532 V HN 0.456 nan 8.190 nan 0.000 0.450 533 R N -0.707 119.724 120.500 -0.115 0.000 2.062 533 R HA -0.121 4.230 4.340 0.018 0.000 0.229 533 R C 2.293 178.562 176.300 -0.052 0.000 1.128 533 R CA 1.478 57.541 56.100 -0.062 0.000 0.960 533 R CB -0.331 29.933 30.300 -0.060 0.000 0.855 533 R HN 0.406 nan 8.270 nan 0.000 0.432 534 L N 1.613 122.724 121.223 -0.188 0.000 2.012 534 L HA -0.209 4.142 4.340 0.018 0.000 0.210 534 L C 1.748 178.781 176.870 0.272 0.000 1.073 534 L CA 2.361 57.144 54.840 -0.095 0.000 0.748 534 L CB -0.788 40.956 42.059 -0.525 0.000 0.891 534 L HN 0.247 nan 8.230 nan 0.000 0.431 535 D N -0.976 119.596 120.400 0.286 0.000 2.104 535 D HA -0.214 4.437 4.640 0.018 0.000 0.194 535 D C 2.113 178.634 176.300 0.368 0.000 0.994 535 D CA 1.537 55.850 54.000 0.521 0.000 0.830 535 D CB -0.076 41.106 40.800 0.635 0.000 0.959 535 D HN 0.423 nan 8.370 nan 0.000 0.452 536 A N -0.076 122.892 122.820 0.248 0.000 1.908 536 A HA -0.168 4.163 4.320 0.018 0.000 0.218 536 A C 2.151 179.824 177.584 0.147 0.000 1.181 536 A CA 1.749 53.883 52.037 0.163 0.000 0.627 536 A CB -0.520 18.537 19.000 0.096 0.000 0.818 536 A HN 0.268 nan 8.150 nan 0.000 0.445 537 M N -1.798 117.881 119.600 0.131 0.000 2.156 537 M HA 0.058 4.549 4.480 0.018 0.000 0.264 537 M C 1.983 178.358 176.300 0.126 0.000 1.067 537 M CA 0.976 56.323 55.300 0.079 0.000 1.131 537 M CB -1.696 30.889 32.600 -0.026 0.000 1.368 537 M HN 0.406 nan 8.290 nan 0.000 0.416 538 F N 0.599 120.633 119.950 0.140 0.000 2.095 538 F HA -0.217 4.321 4.527 0.018 0.000 0.298 538 F C 2.793 178.703 175.800 0.183 0.000 1.104 538 F CA 1.941 60.031 58.000 0.149 0.000 1.232 538 F CB -0.572 38.517 39.000 0.149 0.000 0.987 538 F HN 0.146 nan 8.300 nan 0.000 0.475 539 R N 0.267 120.979 120.500 0.353 0.000 2.096 539 R HA -0.127 4.224 4.340 0.018 0.000 0.235 539 R C 2.267 178.673 176.300 0.177 0.000 1.127 539 R CA 1.291 57.526 56.100 0.225 0.000 0.968 539 R CB -0.487 29.911 30.300 0.163 0.000 0.861 539 R HN 0.235 nan 8.270 nan 0.000 0.440 540 A N 0.056 122.976 122.820 0.168 0.000 1.972 540 A HA -0.163 4.168 4.320 0.018 0.000 0.219 540 A C 1.951 179.624 177.584 0.148 0.000 1.169 540 A CA 1.139 53.250 52.037 0.124 0.000 0.635 540 A CB -0.701 18.360 19.000 0.102 0.000 0.810 540 A HN 0.520 nan 8.150 nan 0.000 0.446 541 F N 0.880 120.867 119.950 0.063 0.000 2.084 541 F HA -0.127 4.410 4.527 0.017 0.000 0.296 541 F C 2.208 178.051 175.800 0.071 0.000 1.111 541 F CA 2.137 60.173 58.000 0.060 0.000 1.224 541 F CB -0.201 38.825 39.000 0.043 0.000 0.991 541 F HN 0.130 nan 8.300 nan 0.000 0.471 542 K N 0.209 120.779 120.400 0.283 0.000 2.020 542 K HA -0.217 4.114 4.320 0.018 0.000 0.212 542 K C 2.061 178.680 176.600 0.031 0.000 1.050 542 K CA 2.032 58.418 56.287 0.166 0.000 0.929 542 K CB -0.880 31.733 32.500 0.188 0.000 0.714 542 K HN 0.390 nan 8.250 nan 0.000 0.443 543 S N 0.891 116.613 115.700 0.036 0.000 2.571 543 S HA -0.075 4.406 4.470 0.018 0.000 0.245 543 S C 1.404 175.983 174.600 -0.036 0.000 0.976 543 S CA 0.839 59.042 58.200 0.004 0.000 0.954 543 S CB -0.352 62.857 63.200 0.015 0.000 0.756 543 S HN 0.241 nan 8.310 nan 0.000 0.535 544 L N 0.372 121.537 121.223 -0.097 0.000 3.014 544 L HA 0.465 4.816 4.340 0.018 0.000 0.263 544 L C -0.259 176.500 176.870 -0.185 0.000 1.207 544 L CA -0.201 54.557 54.840 -0.136 0.000 1.017 544 L CB 0.262 42.219 42.059 -0.169 0.000 1.360 544 L HN 0.120 nan 8.230 nan 0.000 0.560 545 D N 0.496 120.804 120.400 -0.153 0.000 2.391 545 D HA 0.190 4.841 4.640 0.018 0.000 0.245 545 D C 0.618 176.888 176.300 -0.049 0.000 1.069 545 D CA -0.276 53.649 54.000 -0.124 0.000 0.831 545 D CB 1.881 42.611 40.800 -0.116 0.000 1.204 545 D HN -0.103 nan 8.370 nan 0.000 0.503 546 K N 2.434 122.812 120.400 -0.037 0.000 1.965 546 K HA -0.173 4.158 4.320 0.018 0.000 0.220 546 K C 0.710 177.309 176.600 -0.000 0.000 1.046 546 K CA 1.225 57.503 56.287 -0.015 0.000 0.974 546 K CB -0.256 32.237 32.500 -0.010 0.000 0.738 546 K HN 0.380 nan 8.250 nan 0.000 0.444 547 D N -0.647 119.758 120.400 0.008 0.000 2.891 547 D HA 0.230 4.881 4.640 0.018 0.000 0.312 547 D C -0.316 176.007 176.300 0.038 0.000 1.354 547 D CA 0.239 54.252 54.000 0.022 0.000 0.838 547 D CB -0.057 40.755 40.800 0.020 0.000 1.117 547 D HN 0.515 nan 8.370 nan 0.000 0.473 548 G N 1.173 109.999 108.800 0.043 0.000 2.350 548 G HA2 -0.337 3.634 3.960 0.018 0.000 0.298 548 G HA3 -0.337 3.634 3.960 0.018 0.000 0.298 548 G C 1.064 176.016 174.900 0.087 0.000 1.037 548 G CA 0.638 45.789 45.100 0.085 0.000 1.074 548 G HN 0.417 nan 8.290 nan 0.000 0.511 549 T N -0.972 113.616 114.554 0.057 0.000 3.077 549 T HA 0.267 4.628 4.350 0.018 0.000 0.269 549 T C 2.387 177.142 174.700 0.093 0.000 1.146 549 T CA 2.458 64.592 62.100 0.057 0.000 1.091 549 T CB -0.560 68.328 68.868 0.033 0.000 0.892 549 T HN 2.339 nan 8.240 nan 0.000 0.533 550 G N -0.043 108.847 108.800 0.151 0.000 2.195 550 G HA2 -0.191 3.780 3.960 0.018 0.000 0.246 550 G HA3 -0.191 3.780 3.960 0.018 0.000 0.246 550 G C -0.126 174.966 174.900 0.319 0.000 0.984 550 G CA 0.247 45.487 45.100 0.234 0.000 0.633 550 G HN 0.644 nan 8.290 nan 0.000 0.525 551 Q N -0.229 119.682 119.800 0.186 0.000 2.389 551 Q HA 0.696 5.047 4.340 0.018 0.000 0.277 551 Q C -0.273 175.705 176.000 -0.036 0.000 1.082 551 Q CA -0.811 55.079 55.803 0.146 0.000 0.810 551 Q CB 2.617 31.413 28.738 0.097 0.000 1.374 551 Q HN 0.735 nan 8.270 nan 0.000 0.422 552 I N -1.981 118.539 120.570 -0.083 0.000 2.569 552 I HA 0.530 4.711 4.170 0.018 0.000 0.296 552 I C -0.923 175.165 176.117 -0.048 0.000 1.028 552 I CA -0.893 60.316 61.300 -0.152 0.000 1.082 552 I CB 2.053 39.869 38.000 -0.307 0.000 1.264 552 I HN 0.461 nan 8.210 nan 0.000 0.429 553 Q N 4.203 123.978 119.800 -0.042 0.000 2.307 553 Q HA 0.616 4.967 4.340 0.018 0.000 0.262 553 Q C -1.701 174.294 176.000 -0.007 0.000 0.961 553 Q CA -0.634 55.155 55.803 -0.022 0.000 0.882 553 Q CB 2.736 31.461 28.738 -0.021 0.000 1.264 553 Q HN 0.742 nan 8.270 nan 0.000 0.446 554 V N 4.702 124.618 119.914 0.003 0.000 2.789 554 V HA 0.475 4.606 4.120 0.018 0.000 0.311 554 V C -0.686 175.425 176.094 0.027 0.000 1.073 554 V CA -0.590 61.738 62.300 0.046 0.000 0.921 554 V CB 2.110 34.016 31.823 0.139 0.000 1.009 554 V HN 1.030 nan 8.190 nan 0.000 0.426 555 N N 3.943 122.675 118.700 0.053 0.000 2.566 555 N HA 0.275 5.026 4.740 0.018 0.000 0.299 555 N C 0.851 176.415 175.510 0.091 0.000 1.277 555 N CA -0.550 52.525 53.050 0.041 0.000 0.965 555 N CB 1.138 39.646 38.487 0.034 0.000 1.142 555 N HN 0.531 nan 8.380 nan 0.000 0.596 556 I N 0.209 120.826 120.570 0.078 0.000 2.252 556 I HA -0.224 3.957 4.170 0.018 0.000 0.245 556 I C 2.764 178.978 176.117 0.161 0.000 1.102 556 I CA 1.464 62.842 61.300 0.130 0.000 1.385 556 I CB -0.685 37.365 38.000 0.083 0.000 1.064 556 I HN 0.773 nan 8.210 nan 0.000 0.414 557 Q N 0.314 120.176 119.800 0.103 0.000 2.084 557 Q HA -0.267 4.084 4.340 0.018 0.000 0.202 557 Q C 2.081 178.139 176.000 0.097 0.000 0.978 557 Q CA 2.170 58.022 55.803 0.083 0.000 0.844 557 Q CB -0.160 28.608 28.738 0.050 0.000 0.898 557 Q HN 0.606 nan 8.270 nan 0.000 0.426 558 E N -0.129 120.139 120.200 0.113 0.000 2.077 558 E HA -0.204 4.157 4.350 0.018 0.000 0.193 558 E C 1.596 178.303 176.600 0.177 0.000 0.989 558 E CA 1.157 57.629 56.400 0.119 0.000 0.800 558 E CB -0.448 29.319 29.700 0.111 0.000 0.746 558 E HN 0.548 nan 8.360 nan 0.000 0.452 559 W N 1.527 122.838 121.300 0.019 0.000 2.333 559 W HA -0.216 4.455 4.660 0.018 0.000 0.316 559 W C 1.631 178.170 176.519 0.032 0.000 1.215 559 W CA 1.179 58.539 57.345 0.025 0.000 1.278 559 W CB -0.168 29.304 29.460 0.021 0.000 1.154 559 W HN 0.078 nan 8.180 nan 0.000 0.486 560 L N 0.497 121.762 121.223 0.070 0.000 2.083 560 L HA -0.264 4.087 4.340 0.018 0.000 0.209 560 L C 2.618 179.451 176.870 -0.063 0.000 1.083 560 L CA 1.574 56.385 54.840 -0.049 0.000 0.752 560 L CB -1.019 41.069 42.059 0.049 0.000 0.899 560 L HN 0.091 nan 8.230 nan 0.000 0.433 561 Q N 0.572 120.367 119.800 -0.008 0.000 2.020 561 Q HA -0.165 4.186 4.340 0.018 0.000 0.202 561 Q C 2.227 178.231 176.000 0.007 0.000 0.982 561 Q CA 1.685 57.495 55.803 0.011 0.000 0.838 561 Q CB -0.233 28.518 28.738 0.023 0.000 0.899 561 Q HN 0.412 nan 8.270 nan 0.000 0.423 562 L N -0.372 120.824 121.223 -0.046 0.000 2.046 562 L HA -0.168 4.183 4.340 0.018 0.000 0.208 562 L C 2.427 179.182 176.870 -0.191 0.000 1.077 562 L CA 1.794 56.584 54.840 -0.084 0.000 0.747 562 L CB -0.752 41.261 42.059 -0.077 0.000 0.896 562 L HN 0.448 nan 8.230 nan 0.000 0.432 563 T N -4.599 109.732 114.554 -0.372 0.000 3.044 563 T HA 0.015 4.376 4.350 0.018 0.000 0.255 563 T C 1.810 176.380 174.700 -0.217 0.000 1.073 563 T CA 0.237 62.093 62.100 -0.408 0.000 1.125 563 T CB 0.077 68.490 68.868 -0.758 0.000 0.908 563 T HN -0.011 nan 8.240 nan 0.000 0.480 564 M N 0.200 119.719 119.600 -0.135 0.000 2.334 564 M HA 0.275 4.766 4.480 0.018 0.000 0.266 564 M C 0.624 176.955 176.300 0.053 0.000 1.082 564 M CA 0.506 55.784 55.300 -0.037 0.000 1.141 564 M CB -0.885 31.711 32.600 -0.008 0.000 1.380 564 M HN 0.349 nan 8.290 nan 0.000 0.440 565 Y N 2.504 122.759 120.300 -0.075 0.000 2.817 565 Y HA 0.275 4.834 4.550 0.016 0.000 0.339 565 Y C 0.151 176.026 175.900 -0.043 0.000 1.281 565 Y CA -0.527 57.547 58.100 -0.043 0.000 1.564 565 Y CB -0.073 38.369 38.460 -0.030 0.000 1.628 565 Y HN 0.208 nan 8.280 nan 0.000 0.489 566 S N 0.000 115.568 115.700 -0.220 0.000 2.498 566 S HA 0.000 4.481 4.470 0.018 0.000 0.327 566 S CA 0.000 58.077 58.200 -0.205 0.000 1.107 566 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 566 S HN 0.000 nan 8.310 nan 0.000 0.517