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 3jvl_1_A DATA FIRST_RESID 345 DATA SEQUENCE GAMGSKISEQ LKCCSGILKE MFAKKHAAYA WPFYKPVDVE ALGLHDYCDI DATA SEQUENCE IKHPMDMSTI KSKLESREYR DAQEFGADVR LMFSNCYKYN PPDHEVVAMA DATA SEQUENCE RKLQDVFEMR FAKMPD 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 345 G HA2 0.000 nan 3.960 nan 0.000 0.244 345 G HA3 0.000 4.022 3.960 0.103 0.000 0.244 345 G C 0.000 174.900 174.900 -0.001 0.000 0.946 345 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 346 A N 0.481 123.301 122.820 -0.001 0.000 2.435 346 A HA 0.363 4.744 4.320 0.103 0.000 0.686 346 A C -0.305 177.279 177.584 -0.001 0.000 0.138 346 A CA 0.680 52.716 52.037 -0.001 0.000 0.024 346 A CB -1.133 17.867 19.000 -0.001 0.000 3.974 346 A HN 1.704 nan 8.150 nan 0.000 0.548 347 M N 0.265 119.865 119.600 -0.001 0.000 2.727 347 M HA 0.736 5.278 4.480 0.103 0.000 0.300 347 M C 0.535 176.834 176.300 -0.001 0.000 1.246 347 M CA 0.167 55.467 55.300 -0.000 0.000 0.835 347 M CB 2.296 34.896 32.600 0.000 0.000 1.755 347 M HN 2.900 nan 8.290 nan 0.000 0.473 348 G N 1.195 109.995 108.800 -0.000 0.000 2.697 348 G HA2 -0.050 3.971 3.960 0.103 0.000 0.686 348 G HA3 -0.050 3.971 3.960 0.103 0.000 0.686 348 G C -0.565 174.335 174.900 -0.001 0.000 1.179 348 G CA -0.336 44.763 45.100 -0.001 0.000 0.765 348 G HN 1.044 nan 8.290 nan 0.000 0.649 349 S N 0.215 115.915 115.700 -0.000 0.000 2.652 349 S HA 0.751 5.283 4.470 0.103 0.000 0.267 349 S C 1.722 176.323 174.600 0.001 0.000 1.201 349 S CA 0.995 59.195 58.200 0.001 0.000 0.996 349 S CB 1.309 64.510 63.200 0.002 0.000 1.054 349 S HN 2.197 nan 8.310 nan 0.000 0.561 350 K N 0.014 120.415 120.400 0.002 0.000 2.487 350 K HA 0.303 4.685 4.320 0.103 0.000 0.192 350 K C 1.009 177.612 176.600 0.004 0.000 1.027 350 K CA 0.694 56.983 56.287 0.003 0.000 1.054 350 K CB -1.357 31.146 32.500 0.004 0.000 0.824 350 K HN 0.731 nan 8.250 nan 0.000 0.510 351 I N -2.492 118.080 120.570 0.005 0.000 2.882 351 I HA 0.259 4.490 4.170 0.103 0.000 0.286 351 I C 0.485 176.603 176.117 0.001 0.000 1.139 351 I CA -0.601 60.703 61.300 0.006 0.000 1.379 351 I CB 0.880 38.886 38.000 0.010 0.000 1.410 351 I HN 0.027 nan 8.210 nan 0.000 0.594 352 S N 2.265 117.967 115.700 0.002 0.000 2.550 352 S HA -0.086 4.445 4.470 0.103 0.000 0.285 352 S C 1.338 175.929 174.600 -0.014 0.000 1.326 352 S CA 0.455 58.653 58.200 -0.004 0.000 1.037 352 S CB 0.331 63.531 63.200 -0.001 0.000 0.838 352 S HN 0.891 nan 8.310 nan 0.000 0.519 353 E N 2.596 122.785 120.200 -0.018 0.000 2.118 353 E HA -0.281 4.130 4.350 0.103 0.000 0.195 353 E C 1.511 178.087 176.600 -0.040 0.000 0.992 353 E CA 1.451 57.835 56.400 -0.027 0.000 0.804 353 E CB -0.269 29.415 29.700 -0.026 0.000 0.741 353 E HN 0.621 nan 8.360 nan 0.000 0.458 354 Q N 0.971 120.746 119.800 -0.042 0.000 2.096 354 Q HA -0.041 4.361 4.340 0.103 0.000 0.204 354 Q C 2.304 178.259 176.000 -0.075 0.000 0.982 354 Q CA 1.509 57.275 55.803 -0.061 0.000 0.850 354 Q CB -0.285 28.424 28.738 -0.047 0.000 0.901 354 Q HN 0.362 nan 8.270 nan 0.000 0.422 355 L N 0.205 121.395 121.223 -0.056 0.000 2.201 355 L HA -0.155 4.246 4.340 0.103 0.000 0.212 355 L C 2.029 178.844 176.870 -0.092 0.000 1.105 355 L CA 1.031 55.824 54.840 -0.079 0.000 0.775 355 L CB -0.310 41.737 42.059 -0.019 0.000 0.913 355 L HN 0.204 nan 8.230 nan 0.000 0.440 356 K N -0.675 119.690 120.400 -0.057 0.000 2.057 356 K HA -0.214 4.167 4.320 0.103 0.000 0.207 356 K C 2.304 178.871 176.600 -0.057 0.000 1.049 356 K CA 1.640 57.901 56.287 -0.045 0.000 0.931 356 K CB -0.628 31.856 32.500 -0.025 0.000 0.714 356 K HN 0.385 nan 8.250 nan 0.000 0.440 357 C N 1.241 120.501 119.300 -0.067 0.000 2.413 357 C HA -0.187 4.334 4.460 0.103 0.000 0.276 357 C C 2.918 177.858 174.990 -0.085 0.000 1.236 357 C CA 0.813 59.796 59.018 -0.059 0.000 1.735 357 C CB -1.057 26.641 27.740 -0.069 0.000 2.031 357 C HN 0.595 nan 8.230 nan 0.000 0.474 358 C N 0.668 119.833 119.300 -0.225 0.000 2.413 358 C HA -0.091 4.431 4.460 0.103 0.000 0.276 358 C C 3.024 177.761 174.990 -0.421 0.000 1.236 358 C CA 1.783 60.436 59.018 -0.607 0.000 1.735 358 C CB -1.557 25.437 27.740 -1.242 0.000 2.031 358 C HN 0.774 nan 8.230 nan 0.000 0.474 359 S N 0.725 116.291 115.700 -0.223 0.000 2.359 359 S HA -0.132 4.399 4.470 0.103 0.000 0.223 359 S C 2.098 176.724 174.600 0.042 0.000 1.039 359 S CA 1.821 59.995 58.200 -0.045 0.000 1.042 359 S CB -0.886 62.300 63.200 -0.024 0.000 0.915 359 S HN 0.773 nan 8.310 nan 0.000 0.439 360 G N 1.342 110.161 108.800 0.031 0.000 2.418 360 G HA2 -0.127 3.894 3.960 0.103 0.000 0.217 360 G HA3 -0.127 3.894 3.960 0.103 0.000 0.217 360 G C 1.363 176.342 174.900 0.132 0.000 1.158 360 G CA 0.699 45.843 45.100 0.074 0.000 0.771 360 G HN 0.484 nan 8.290 nan 0.000 0.545 361 I N -0.064 120.598 120.570 0.152 0.000 2.179 361 I HA -0.139 4.092 4.170 0.103 0.000 0.242 361 I C 2.578 178.880 176.117 0.309 0.000 1.088 361 I CA 0.635 62.086 61.300 0.251 0.000 1.357 361 I CB -0.194 38.017 38.000 0.352 0.000 1.051 361 I HN 0.152 nan 8.210 nan 0.000 0.409 362 L N 1.080 122.510 121.223 0.345 0.000 2.093 362 L HA -0.201 4.201 4.340 0.103 0.000 0.208 362 L C 2.398 179.489 176.870 0.368 0.000 1.085 362 L CA 1.834 56.895 54.840 0.368 0.000 0.755 362 L CB -0.584 41.741 42.059 0.442 0.000 0.904 362 L HN 0.037 nan 8.230 nan 0.000 0.435 363 K N 0.219 120.799 120.400 0.299 0.000 2.032 363 K HA -0.265 4.116 4.320 0.103 0.000 0.209 363 K C 2.135 178.902 176.600 0.279 0.000 1.048 363 K CA 2.084 58.533 56.287 0.270 0.000 0.927 363 K CB -0.356 32.240 32.500 0.160 0.000 0.712 363 K HN 0.531 nan 8.250 nan 0.000 0.441 364 E N -0.285 120.066 120.200 0.251 0.000 2.077 364 E HA -0.204 4.207 4.350 0.103 0.000 0.193 364 E C 1.877 178.688 176.600 0.352 0.000 0.989 364 E CA 1.556 58.126 56.400 0.284 0.000 0.800 364 E CB -0.114 29.744 29.700 0.264 0.000 0.746 364 E HN 0.365 nan 8.360 nan 0.000 0.452 365 M N -0.529 119.228 119.600 0.261 0.000 2.279 365 M HA -0.109 4.433 4.480 0.103 0.000 0.264 365 M C 1.377 177.789 176.300 0.187 0.000 1.062 365 M CA 1.215 56.617 55.300 0.170 0.000 1.099 365 M CB -0.052 32.583 32.600 0.059 0.000 1.394 365 M HN 0.127 nan 8.290 nan 0.000 0.426 366 F N 0.175 120.246 119.950 0.202 0.000 2.797 366 F HA 0.222 4.815 4.527 0.110 0.000 0.302 366 F C 1.422 177.287 175.800 0.109 0.000 1.130 366 F CA -0.678 57.379 58.000 0.095 0.000 1.387 366 F CB -0.065 38.908 39.000 -0.046 0.000 1.107 366 F HN -0.032 nan 8.300 nan 0.000 0.577 367 A N 0.311 123.323 122.820 0.319 0.000 2.351 367 A HA 0.158 4.539 4.320 0.103 0.000 0.257 367 A C 1.488 179.163 177.584 0.153 0.000 1.087 367 A CA -0.468 51.688 52.037 0.199 0.000 0.798 367 A CB 0.551 19.647 19.000 0.161 0.000 1.033 367 A HN 0.136 nan 8.150 nan 0.000 0.488 368 K N 1.058 121.510 120.400 0.088 0.000 2.209 368 K HA -0.163 4.219 4.320 0.103 0.000 0.204 368 K C 1.835 178.435 176.600 -0.001 0.000 1.048 368 K CA 1.786 58.115 56.287 0.070 0.000 0.940 368 K CB -0.191 32.340 32.500 0.050 0.000 0.729 368 K HN 0.881 nan 8.250 nan 0.000 0.451 369 K N 0.175 120.520 120.400 -0.092 0.000 2.152 369 K HA -0.164 4.217 4.320 0.103 0.000 0.206 369 K C 1.163 177.582 176.600 -0.303 0.000 1.048 369 K CA 1.485 57.644 56.287 -0.214 0.000 0.933 369 K CB -0.203 32.113 32.500 -0.306 0.000 0.721 369 K HN 0.222 nan 8.250 nan 0.000 0.447 370 H N -0.488 118.540 119.070 -0.069 0.000 2.586 370 H HA 0.321 4.944 4.556 0.111 0.000 0.273 370 H C 1.693 176.692 175.328 -0.548 0.000 0.997 370 H CA 0.428 56.222 56.048 -0.422 0.000 1.177 370 H CB 0.686 30.351 29.762 -0.162 0.000 1.471 370 H HN 0.395 nan 8.280 nan 0.000 0.538 371 A N 1.125 123.904 122.820 -0.068 0.000 2.019 371 A HA -0.030 4.351 4.320 0.103 0.000 0.219 371 A C 2.527 180.162 177.584 0.084 0.000 1.164 371 A CA 1.294 53.390 52.037 0.098 0.000 0.644 371 A CB -0.390 18.738 19.000 0.213 0.000 0.805 371 A HN 0.368 nan 8.150 nan 0.000 0.449 372 A N -0.896 121.930 122.820 0.009 0.000 2.067 372 A HA 0.060 4.441 4.320 0.103 0.000 0.219 372 A C 1.845 179.599 177.584 0.282 0.000 1.158 372 A CA 1.425 53.589 52.037 0.211 0.000 0.661 372 A CB -0.634 18.492 19.000 0.210 0.000 0.801 372 A HN 0.965 nan 8.150 nan 0.000 0.452 373 Y N -4.516 115.896 120.300 0.187 0.000 2.444 373 Y HA 0.658 5.267 4.550 0.099 0.000 0.252 373 Y C 2.031 177.945 175.900 0.023 0.000 1.091 373 Y CA 0.041 58.188 58.100 0.077 0.000 1.276 373 Y CB -0.306 38.217 38.460 0.105 0.000 1.170 373 Y HN 0.092 nan 8.280 nan 0.000 0.517 374 A N 2.239 125.010 122.820 -0.082 0.000 2.030 374 A HA -0.005 4.376 4.320 0.103 0.000 0.215 374 A C 1.818 179.150 177.584 -0.421 0.000 1.164 374 A CA 0.671 52.704 52.037 -0.006 0.000 0.697 374 A CB -1.282 17.774 19.000 0.093 0.000 0.827 374 A HN 0.794 nan 8.150 nan 0.000 0.457 375 W N 0.693 121.590 121.300 -0.673 0.000 2.350 375 W HA -0.080 4.647 4.660 0.111 0.000 0.289 375 W C -1.640 174.427 176.519 -0.753 0.000 1.215 375 W CA 1.326 57.976 57.345 -1.158 0.000 1.236 375 W CB -2.159 26.959 29.460 -0.570 0.000 1.130 375 W HN 0.262 nan 8.180 nan 0.000 0.541 376 P HA -0.141 nan 4.420 nan 0.000 0.222 376 P C 0.932 177.608 177.300 -1.040 0.000 1.147 376 P CA 1.596 63.901 63.100 -1.325 0.000 0.790 376 P CB -0.573 30.088 31.700 -1.732 0.000 0.780 377 F N -4.140 115.609 119.950 -0.335 0.000 2.727 377 F HA 0.126 4.729 4.527 0.127 0.000 0.302 377 F C 1.755 177.520 175.800 -0.058 0.000 1.097 377 F CA -0.000 57.868 58.000 -0.219 0.000 1.330 377 F CB -0.814 38.025 39.000 -0.269 0.000 1.084 377 F HN -0.128 nan 8.300 nan 0.000 0.578 378 Y N 0.536 120.832 120.300 -0.007 0.000 2.224 378 Y HA -0.068 4.542 4.550 0.099 0.000 0.289 378 Y C 1.280 177.257 175.900 0.129 0.000 1.146 378 Y CA 0.123 58.277 58.100 0.090 0.000 1.182 378 Y CB -0.831 37.770 38.460 0.234 0.000 0.983 378 Y HN -0.263 nan 8.280 nan 0.000 0.524 379 K N -1.490 119.041 120.400 0.218 0.000 2.444 379 K HA 0.454 4.836 4.320 0.103 0.000 0.252 379 K C -2.825 173.796 176.600 0.035 0.000 0.993 379 K CA -2.090 54.275 56.287 0.131 0.000 0.847 379 K CB 1.374 33.948 32.500 0.124 0.000 1.340 379 K HN -0.277 nan 8.250 nan 0.000 0.446 380 P HA 0.015 nan 4.420 nan 0.000 0.265 380 P C -0.388 176.849 177.300 -0.106 0.000 1.187 380 P CA -0.247 62.827 63.100 -0.042 0.000 0.766 380 P CB 0.210 31.892 31.700 -0.029 0.000 0.820 381 V N 3.329 123.125 119.914 -0.197 0.000 2.557 381 V HA -0.079 4.102 4.120 0.103 0.000 0.301 381 V C 1.049 176.966 176.094 -0.295 0.000 1.026 381 V CA 0.765 62.866 62.300 -0.332 0.000 1.137 381 V CB -0.145 31.287 31.823 -0.652 0.000 0.917 381 V HN 0.550 nan 8.190 nan 0.000 0.484 382 D N 4.842 125.105 120.400 -0.229 0.000 2.563 382 D HA 0.154 4.856 4.640 0.103 0.000 0.222 382 D C 1.001 177.178 176.300 -0.204 0.000 1.145 382 D CA -0.036 53.866 54.000 -0.164 0.000 1.001 382 D CB 1.088 41.833 40.800 -0.092 0.000 1.049 382 D HN 0.301 nan 8.370 nan 0.000 0.515 383 V N 2.680 122.444 119.914 -0.250 0.000 2.324 383 V HA -0.279 3.902 4.120 0.103 0.000 0.250 383 V C 2.349 178.325 176.094 -0.196 0.000 1.060 383 V CA 1.962 64.103 62.300 -0.265 0.000 1.042 383 V CB -0.284 31.418 31.823 -0.202 0.000 0.650 383 V HN 0.429 nan 8.190 nan 0.000 0.450 384 E N -0.312 119.816 120.200 -0.121 0.000 2.046 384 E HA -0.101 4.311 4.350 0.103 0.000 0.190 384 E C 2.348 178.909 176.600 -0.065 0.000 0.982 384 E CA 1.073 57.433 56.400 -0.067 0.000 0.800 384 E CB -0.985 28.702 29.700 -0.022 0.000 0.756 384 E HN 0.798 nan 8.360 nan 0.000 0.449 385 A N 0.440 123.221 122.820 -0.064 0.000 1.972 385 A HA 0.014 4.396 4.320 0.103 0.000 0.219 385 A C 2.185 179.739 177.584 -0.050 0.000 1.169 385 A CA 1.178 53.188 52.037 -0.045 0.000 0.635 385 A CB -0.435 18.543 19.000 -0.037 0.000 0.810 385 A HN 0.376 nan 8.150 nan 0.000 0.446 386 L N -1.407 119.764 121.223 -0.088 0.000 2.607 386 L HA 0.223 4.625 4.340 0.103 0.000 0.228 386 L C 1.485 178.296 176.870 -0.099 0.000 1.123 386 L CA 0.415 55.211 54.840 -0.073 0.000 0.890 386 L CB -0.091 41.911 42.059 -0.095 0.000 1.103 386 L HN 0.544 nan 8.230 nan 0.000 0.468 387 G N 1.320 110.010 108.800 -0.182 0.000 2.221 387 G HA2 -0.282 3.739 3.960 0.103 0.000 0.265 387 G HA3 -0.282 3.739 3.960 0.103 0.000 0.265 387 G C 0.207 174.789 174.900 -0.530 0.000 1.041 387 G CA -0.132 44.758 45.100 -0.349 0.000 0.807 387 G HN 0.299 nan 8.290 nan 0.000 0.502 388 L N 1.056 122.034 121.223 -0.408 0.000 2.466 388 L HA 0.288 4.690 4.340 0.103 0.000 0.248 388 L C 1.519 178.283 176.870 -0.177 0.000 1.240 388 L CA -0.899 53.824 54.840 -0.194 0.000 1.180 388 L CB -0.154 41.802 42.059 -0.172 0.000 1.413 388 L HN 0.188 nan 8.230 nan 0.000 0.406 389 H N 0.809 119.934 119.070 0.092 0.000 2.546 389 H HA -0.075 4.543 4.556 0.103 0.000 0.277 389 H C 1.125 176.507 175.328 0.091 0.000 1.004 389 H CA 1.025 57.116 56.048 0.072 0.000 1.231 389 H CB 0.195 29.990 29.762 0.055 0.000 1.382 389 H HN 0.673 nan 8.280 nan 0.000 0.580 390 D N -0.989 119.538 120.400 0.212 0.000 2.360 390 D HA -0.131 4.570 4.640 0.103 0.000 0.210 390 D C 1.859 178.270 176.300 0.185 0.000 1.047 390 D CA -0.248 53.872 54.000 0.199 0.000 0.854 390 D CB -0.792 40.139 40.800 0.219 0.000 0.936 390 D HN 0.227 nan 8.370 nan 0.000 0.514 391 Y N 1.235 121.518 120.300 -0.028 0.000 2.097 391 Y HA -0.246 4.364 4.550 0.100 0.000 0.282 391 Y C 2.020 177.845 175.900 -0.125 0.000 1.152 391 Y CA 1.720 59.669 58.100 -0.252 0.000 1.136 391 Y CB -0.212 37.965 38.460 -0.472 0.000 0.975 391 Y HN 0.055 nan 8.280 nan 0.000 0.498 392 C N 0.753 120.074 119.300 0.035 0.000 2.522 392 C HA -0.049 4.473 4.460 0.103 0.000 0.271 392 C C 1.917 176.880 174.990 -0.046 0.000 1.425 392 C CA 0.484 59.493 59.018 -0.016 0.000 1.751 392 C CB -1.028 26.734 27.740 0.038 0.000 1.775 392 C HN 0.561 nan 8.230 nan 0.000 0.557 393 D N 0.890 121.278 120.400 -0.020 0.000 2.323 393 D HA 0.034 4.736 4.640 0.103 0.000 0.209 393 D C 1.776 178.049 176.300 -0.044 0.000 0.973 393 D CA 0.921 54.910 54.000 -0.018 0.000 0.874 393 D CB 0.220 41.033 40.800 0.020 0.000 0.930 393 D HN 0.414 nan 8.370 nan 0.000 0.521 394 I N 0.334 120.856 120.570 -0.080 0.000 3.616 394 I HA 0.055 4.286 4.170 0.103 0.000 0.296 394 I C 0.683 176.698 176.117 -0.169 0.000 1.226 394 I CA 0.287 61.536 61.300 -0.086 0.000 1.394 394 I CB 0.454 38.453 38.000 -0.001 0.000 1.171 394 I HN -0.174 nan 8.210 nan 0.000 0.442 395 I N 2.205 122.585 120.570 -0.318 0.000 2.330 395 I HA 0.187 4.418 4.170 0.103 0.000 0.289 395 I C 1.343 177.315 176.117 -0.242 0.000 1.001 395 I CA 0.006 61.100 61.300 -0.344 0.000 1.193 395 I CB 1.571 39.162 38.000 -0.682 0.000 1.345 395 I HN 0.127 nan 8.210 nan 0.000 0.461 396 K N 5.027 125.291 120.400 -0.228 0.000 2.137 396 K HA 0.012 4.393 4.320 0.103 0.000 0.202 396 K C 0.043 176.356 176.600 -0.478 0.000 1.052 396 K CA 1.074 57.139 56.287 -0.369 0.000 0.961 396 K CB 0.376 32.596 32.500 -0.466 0.000 0.741 396 K HN 0.511 nan 8.250 nan 0.000 0.452 397 H N 0.945 119.990 119.070 -0.041 0.000 2.541 397 H HA 0.313 4.930 4.556 0.102 0.000 0.246 397 H C -2.596 172.720 175.328 -0.019 0.000 1.341 397 H CA -2.597 53.437 56.048 -0.025 0.000 1.469 397 H CB 1.101 30.848 29.762 -0.025 0.000 1.472 397 H HN 0.120 nan 8.280 nan 0.000 0.503 398 P HA 0.059 nan 4.420 nan 0.000 0.267 398 P C 0.037 177.368 177.300 0.052 0.000 1.200 398 P CA -0.098 63.060 63.100 0.097 0.000 0.772 398 P CB 0.745 32.513 31.700 0.113 0.000 0.855 399 M N 2.276 121.884 119.600 0.013 0.000 2.520 399 M HA 0.444 4.985 4.480 0.103 0.000 0.280 399 M C -2.138 174.125 176.300 -0.062 0.000 1.232 399 M CA -0.451 54.827 55.300 -0.036 0.000 0.892 399 M CB 2.086 34.636 32.600 -0.083 0.000 1.728 399 M HN 0.501 nan 8.290 nan 0.000 0.475 400 D N 2.725 123.088 120.400 -0.061 0.000 2.639 400 D HA 0.268 4.969 4.640 0.103 0.000 0.271 400 D C -0.188 176.092 176.300 -0.034 0.000 1.254 400 D CA -0.515 53.457 54.000 -0.046 0.000 0.810 400 D CB 0.898 41.702 40.800 0.006 0.000 1.351 400 D HN 0.732 nan 8.370 nan 0.000 0.427 401 M N 0.316 119.903 119.600 -0.021 0.000 2.229 401 M HA -0.101 4.440 4.480 0.103 0.000 0.264 401 M C 1.983 178.433 176.300 0.251 0.000 1.063 401 M CA 1.365 56.654 55.300 -0.019 0.000 1.114 401 M CB -0.181 32.219 32.600 -0.332 0.000 1.387 401 M HN 0.345 nan 8.290 nan 0.000 0.420 402 S N -0.145 115.738 115.700 0.305 0.000 2.383 402 S HA -0.106 4.426 4.470 0.103 0.000 0.227 402 S C 1.931 176.625 174.600 0.156 0.000 1.026 402 S CA 1.678 60.042 58.200 0.273 0.000 0.981 402 S CB -0.391 62.929 63.200 0.199 0.000 0.818 402 S HN 0.477 nan 8.310 nan 0.000 0.472 403 T N 2.785 117.404 114.554 0.108 0.000 2.708 403 T HA 0.002 4.413 4.350 0.103 0.000 0.266 403 T C 1.742 176.504 174.700 0.104 0.000 1.037 403 T CA 1.142 63.286 62.100 0.072 0.000 1.146 403 T CB -0.434 68.457 68.868 0.040 0.000 0.865 403 T HN 0.312 nan 8.240 nan 0.000 0.435 404 I N 0.903 121.557 120.570 0.139 0.000 2.208 404 I HA -0.204 4.027 4.170 0.103 0.000 0.245 404 I C 2.638 178.952 176.117 0.328 0.000 1.097 404 I CA 1.351 62.805 61.300 0.257 0.000 1.363 404 I CB -0.348 37.724 38.000 0.121 0.000 1.051 404 I HN 0.208 nan 8.210 nan 0.000 0.413 405 K N 0.587 121.155 120.400 0.281 0.000 2.032 405 K HA -0.242 4.139 4.320 0.103 0.000 0.209 405 K C 2.358 179.046 176.600 0.148 0.000 1.048 405 K CA 1.965 58.399 56.287 0.245 0.000 0.927 405 K CB -0.162 32.466 32.500 0.212 0.000 0.712 405 K HN 0.132 nan 8.250 nan 0.000 0.441 406 S N 0.317 116.075 115.700 0.098 0.000 2.382 406 S HA -0.109 4.422 4.470 0.103 0.000 0.228 406 S C 1.643 176.243 174.600 -0.000 0.000 1.027 406 S CA 1.383 59.605 58.200 0.037 0.000 0.991 406 S CB -0.060 63.151 63.200 0.018 0.000 0.823 406 S HN 0.329 nan 8.310 nan 0.000 0.469 407 K N 0.373 120.756 120.400 -0.028 0.000 2.155 407 K HA 0.114 4.496 4.320 0.103 0.000 0.203 407 K C 2.018 178.515 176.600 -0.171 0.000 1.052 407 K CA 0.863 57.010 56.287 -0.234 0.000 0.948 407 K CB -0.203 31.968 32.500 -0.548 0.000 0.728 407 K HN 0.358 nan 8.250 nan 0.000 0.448 408 L N 1.011 122.321 121.223 0.145 0.000 2.056 408 L HA -0.179 4.223 4.340 0.103 0.000 0.207 408 L C 2.136 179.059 176.870 0.088 0.000 1.078 408 L CA 1.377 56.347 54.840 0.215 0.000 0.749 408 L CB -0.261 41.952 42.059 0.258 0.000 0.901 408 L HN 0.208 nan 8.230 nan 0.000 0.433 409 E N -0.304 119.932 120.200 0.059 0.000 2.153 409 E HA -0.179 4.232 4.350 0.103 0.000 0.194 409 E C 2.090 178.693 176.600 0.006 0.000 0.988 409 E CA 1.460 57.877 56.400 0.027 0.000 0.811 409 E CB 0.007 29.718 29.700 0.018 0.000 0.746 409 E HN 0.482 nan 8.360 nan 0.000 0.466 410 S N -0.104 115.587 115.700 -0.015 0.000 2.593 410 S HA 0.064 4.596 4.470 0.103 0.000 0.217 410 S C 0.662 175.245 174.600 -0.029 0.000 0.966 410 S CA -0.140 58.042 58.200 -0.029 0.000 0.914 410 S CB 0.031 63.201 63.200 -0.050 0.000 0.776 410 S HN 0.191 nan 8.310 nan 0.000 0.523 411 R N 0.225 120.716 120.500 -0.016 0.000 3.776 411 R HA -0.202 4.200 4.340 0.103 0.000 0.312 411 R C 0.838 177.123 176.300 -0.025 0.000 1.181 411 R CA 1.005 57.107 56.100 0.003 0.000 0.836 411 R CB -2.329 27.979 30.300 0.012 0.000 1.324 411 R HN 0.707 nan 8.270 nan 0.000 0.501 412 E N 0.369 120.501 120.200 -0.114 0.000 2.106 412 E HA -0.118 4.293 4.350 0.103 0.000 0.192 412 E C -0.236 176.297 176.600 -0.111 0.000 0.984 412 E CA 0.868 57.169 56.400 -0.165 0.000 0.806 412 E CB 0.099 29.624 29.700 -0.292 0.000 0.750 412 E HN 0.344 nan 8.360 nan 0.000 0.458 413 Y N 0.776 121.117 120.300 0.069 0.000 2.436 413 Y HA 0.135 4.755 4.550 0.117 0.000 0.336 413 Y C 1.175 177.116 175.900 0.068 0.000 1.049 413 Y CA -0.025 58.129 58.100 0.090 0.000 1.294 413 Y CB 0.655 39.207 38.460 0.154 0.000 1.179 413 Y HN -0.064 nan 8.280 nan 0.000 0.520 414 R N 1.244 121.874 120.500 0.217 0.000 2.240 414 R HA 0.039 4.440 4.340 0.103 0.000 0.203 414 R C -0.583 175.792 176.300 0.124 0.000 1.011 414 R CA 0.939 57.117 56.100 0.131 0.000 1.007 414 R CB 0.023 30.378 30.300 0.092 0.000 0.911 414 R HN 0.836 nan 8.270 nan 0.000 0.468 415 D N -3.417 117.076 120.400 0.154 0.000 2.692 415 D HA 0.212 4.913 4.640 0.103 0.000 0.290 415 D C -0.053 176.332 176.300 0.143 0.000 1.281 415 D CA -0.446 53.623 54.000 0.115 0.000 0.804 415 D CB 0.409 41.262 40.800 0.089 0.000 1.331 415 D HN -0.173 nan 8.370 nan 0.000 0.432 416 A N -0.558 122.336 122.820 0.124 0.000 1.969 416 A HA -0.118 4.263 4.320 0.103 0.000 0.218 416 A C 1.997 179.793 177.584 0.354 0.000 1.169 416 A CA 1.930 54.095 52.037 0.214 0.000 0.635 416 A CB -0.886 18.179 19.000 0.108 0.000 0.810 416 A HN 0.391 nan 8.150 nan 0.000 0.445 417 Q N -0.868 119.078 119.800 0.245 0.000 2.096 417 Q HA -0.224 4.178 4.340 0.103 0.000 0.204 417 Q C 2.190 178.287 176.000 0.161 0.000 0.982 417 Q CA 1.743 57.686 55.803 0.233 0.000 0.850 417 Q CB -0.523 28.304 28.738 0.149 0.000 0.901 417 Q HN 0.932 nan 8.270 nan 0.000 0.422 418 E N -0.879 119.406 120.200 0.142 0.000 2.072 418 E HA -0.150 4.261 4.350 0.103 0.000 0.191 418 E C 1.777 178.334 176.600 -0.072 0.000 0.985 418 E CA 1.154 57.627 56.400 0.121 0.000 0.801 418 E CB -0.178 29.670 29.700 0.248 0.000 0.750 418 E HN 0.541 nan 8.360 nan 0.000 0.452 419 F N 0.638 120.316 119.950 -0.454 0.000 2.102 419 F HA -0.052 4.545 4.527 0.116 0.000 0.298 419 F C 1.992 177.527 175.800 -0.442 0.000 1.105 419 F CA 2.009 59.456 58.000 -0.921 0.000 1.239 419 F CB -0.707 37.941 39.000 -0.588 0.000 0.991 419 F HN 0.018 nan 8.300 nan 0.000 0.474 420 G N -0.235 108.472 108.800 -0.155 0.000 2.432 420 G HA2 -0.203 3.819 3.960 0.103 0.000 0.219 420 G HA3 -0.203 3.819 3.960 0.103 0.000 0.219 420 G C 1.779 176.452 174.900 -0.379 0.000 1.135 420 G CA 0.736 45.598 45.100 -0.397 0.000 0.767 420 G HN 0.650 nan 8.290 nan 0.000 0.550 421 A N 0.942 123.639 122.820 -0.206 0.000 1.902 421 A HA -0.040 4.341 4.320 0.103 0.000 0.217 421 A C 2.105 179.548 177.584 -0.235 0.000 1.181 421 A CA 2.047 53.990 52.037 -0.157 0.000 0.623 421 A CB -0.356 18.609 19.000 -0.058 0.000 0.818 421 A HN 0.260 nan 8.150 nan 0.000 0.443 422 D N -0.406 119.815 120.400 -0.298 0.000 2.117 422 D HA -0.082 4.619 4.640 0.103 0.000 0.198 422 D C 2.085 178.101 176.300 -0.475 0.000 0.982 422 D CA 1.251 55.076 54.000 -0.292 0.000 0.828 422 D CB -0.283 40.434 40.800 -0.138 0.000 0.967 422 D HN 0.189 nan 8.370 nan 0.000 0.464 423 V N 0.897 120.355 119.914 -0.759 0.000 2.295 423 V HA -0.228 3.954 4.120 0.103 0.000 0.246 423 V C 2.385 178.035 176.094 -0.740 0.000 1.049 423 V CA 1.658 63.373 62.300 -0.974 0.000 1.024 423 V CB -0.336 30.555 31.823 -1.553 0.000 0.648 423 V HN 0.162 nan 8.190 nan 0.000 0.447 424 R N -0.623 119.580 120.500 -0.495 0.000 2.148 424 R HA -0.050 4.352 4.340 0.103 0.000 0.223 424 R C 2.185 178.382 176.300 -0.171 0.000 1.088 424 R CA 0.931 56.913 56.100 -0.198 0.000 0.985 424 R CB -0.439 29.807 30.300 -0.090 0.000 0.880 424 R HN 0.399 nan 8.270 nan 0.000 0.451 425 L N 1.213 122.311 121.223 -0.208 0.000 2.012 425 L HA -0.179 4.222 4.340 0.103 0.000 0.210 425 L C 2.266 179.023 176.870 -0.189 0.000 1.073 425 L CA 1.706 56.459 54.840 -0.146 0.000 0.748 425 L CB -0.442 41.542 42.059 -0.125 0.000 0.891 425 L HN 0.147 nan 8.230 nan 0.000 0.431 426 M N -1.607 117.795 119.600 -0.330 0.000 2.080 426 M HA -0.281 4.261 4.480 0.103 0.000 0.260 426 M C 2.117 178.168 176.300 -0.415 0.000 1.068 426 M CA 2.171 57.235 55.300 -0.393 0.000 1.109 426 M CB -0.247 31.987 32.600 -0.610 0.000 1.342 426 M HN 0.269 nan 8.290 nan 0.000 0.405 427 F N 0.202 119.902 119.950 -0.416 0.000 2.146 427 F HA -0.101 4.458 4.527 0.053 0.000 0.298 427 F C 2.694 178.077 175.800 -0.694 0.000 1.096 427 F CA 1.438 59.054 58.000 -0.639 0.000 1.275 427 F CB -1.209 37.448 39.000 -0.571 0.000 1.008 427 F HN 0.183 nan 8.300 nan 0.000 0.480 428 S N 0.181 115.799 115.700 -0.137 0.000 2.399 428 S HA -0.176 4.355 4.470 0.103 0.000 0.231 428 S C 1.833 176.416 174.600 -0.028 0.000 1.022 428 S CA 1.181 59.381 58.200 0.001 0.000 0.983 428 S CB -0.415 62.819 63.200 0.057 0.000 0.803 428 S HN 0.356 nan 8.310 nan 0.000 0.480 429 N N 0.997 119.660 118.700 -0.062 0.000 2.120 429 N HA -0.084 4.717 4.740 0.103 0.000 0.188 429 N C 1.915 177.442 175.510 0.027 0.000 1.024 429 N CA 0.946 53.984 53.050 -0.020 0.000 0.852 429 N CB -0.969 37.513 38.487 -0.009 0.000 1.003 429 N HN 0.440 nan 8.380 nan 0.000 0.424 430 C N 0.566 119.846 119.300 -0.033 0.000 2.432 430 C HA -0.118 4.403 4.460 0.103 0.000 0.277 430 C C 2.350 177.374 174.990 0.057 0.000 1.249 430 C CA 0.501 59.531 59.018 0.019 0.000 1.725 430 C CB -1.366 26.377 27.740 0.004 0.000 2.028 430 C HN 0.389 nan 8.230 nan 0.000 0.477 431 Y N 1.260 121.619 120.300 0.099 0.000 2.293 431 Y HA -0.041 4.544 4.550 0.059 0.000 0.291 431 Y C 2.526 178.446 175.900 0.033 0.000 1.137 431 Y CA 1.591 59.722 58.100 0.051 0.000 1.202 431 Y CB -0.903 37.574 38.460 0.028 0.000 0.990 431 Y HN 0.458 nan 8.280 nan 0.000 0.537 432 K N -0.962 119.538 120.400 0.168 0.000 2.062 432 K HA -0.198 4.183 4.320 0.103 0.000 0.205 432 K C 2.046 178.688 176.600 0.070 0.000 1.051 432 K CA 1.141 57.484 56.287 0.093 0.000 0.941 432 K CB -0.370 32.165 32.500 0.057 0.000 0.719 432 K HN 0.288 nan 8.250 nan 0.000 0.440 433 Y N 1.305 121.594 120.300 -0.019 0.000 2.269 433 Y HA 0.093 4.702 4.550 0.098 0.000 0.294 433 Y C 0.359 176.258 175.900 -0.001 0.000 1.120 433 Y CA 0.619 58.697 58.100 -0.036 0.000 1.159 433 Y CB 0.215 38.653 38.460 -0.037 0.000 1.024 433 Y HN -0.020 nan 8.280 nan 0.000 0.532 434 N N 1.763 120.413 118.700 -0.082 0.000 2.509 434 N HA 0.213 5.014 4.740 0.103 0.000 0.287 434 N C -2.662 172.803 175.510 -0.074 0.000 1.121 434 N CA -1.421 51.534 53.050 -0.157 0.000 0.977 434 N CB 0.682 39.111 38.487 -0.098 0.000 1.167 434 N HN 0.019 nan 8.380 nan 0.000 0.476 435 P HA 0.085 nan 4.420 nan 0.000 0.267 435 P C -1.736 175.606 177.300 0.070 0.000 1.200 435 P CA -0.857 62.252 63.100 0.016 0.000 0.772 435 P CB 0.172 31.898 31.700 0.044 0.000 0.855 436 P HA -0.172 nan 4.420 nan 0.000 0.222 436 P C 0.672 178.006 177.300 0.058 0.000 1.147 436 P CA 1.424 64.551 63.100 0.046 0.000 0.790 436 P CB -0.063 31.641 31.700 0.007 0.000 0.780 437 D N -2.292 118.145 120.400 0.061 0.000 2.339 437 D HA -0.106 4.595 4.640 0.103 0.000 0.217 437 D C 0.752 177.098 176.300 0.077 0.000 1.050 437 D CA -0.172 53.857 54.000 0.049 0.000 0.856 437 D CB -1.159 39.652 40.800 0.018 0.000 0.922 437 D HN 0.148 nan 8.370 nan 0.000 0.518 438 H N 1.018 120.104 119.070 0.026 0.000 2.815 438 H HA 0.056 4.674 4.556 0.103 0.000 0.350 438 H C 0.951 176.304 175.328 0.042 0.000 1.080 438 H CA 0.345 56.413 56.048 0.033 0.000 1.433 438 H CB 1.589 31.374 29.762 0.038 0.000 1.432 438 H HN -0.011 nan 8.280 nan 0.000 0.592 439 E N 3.226 123.431 120.200 0.008 0.000 2.130 439 E HA -0.150 4.261 4.350 0.103 0.000 0.196 439 E C 1.966 178.707 176.600 0.236 0.000 0.998 439 E CA 1.385 57.842 56.400 0.095 0.000 0.806 439 E CB -0.391 29.312 29.700 0.005 0.000 0.738 439 E HN 0.447 nan 8.360 nan 0.000 0.459 440 V N -0.718 119.470 119.914 0.458 0.000 2.515 440 V HA -0.175 4.007 4.120 0.103 0.000 0.250 440 V C 2.109 178.338 176.094 0.225 0.000 1.058 440 V CA 1.477 63.894 62.300 0.196 0.000 1.064 440 V CB -0.060 31.757 31.823 -0.009 0.000 0.675 440 V HN 0.243 nan 8.190 nan 0.000 0.461 441 V N 0.413 120.473 119.914 0.243 0.000 2.358 441 V HA -0.195 3.987 4.120 0.103 0.000 0.246 441 V C 2.764 178.985 176.094 0.212 0.000 1.047 441 V CA 1.943 64.402 62.300 0.265 0.000 1.035 441 V CB -1.159 30.812 31.823 0.247 0.000 0.658 441 V HN 0.623 nan 8.190 nan 0.000 0.452 442 A N -0.608 122.297 122.820 0.142 0.000 1.933 442 A HA -0.235 4.147 4.320 0.103 0.000 0.218 442 A C 2.256 179.880 177.584 0.067 0.000 1.175 442 A CA 2.168 54.250 52.037 0.074 0.000 0.628 442 A CB -0.466 18.564 19.000 0.050 0.000 0.814 442 A HN 0.489 nan 8.150 nan 0.000 0.444 443 M N -0.717 118.960 119.600 0.127 0.000 2.117 443 M HA -0.147 4.394 4.480 0.103 0.000 0.262 443 M C 2.586 179.000 176.300 0.191 0.000 1.065 443 M CA 1.379 56.786 55.300 0.179 0.000 1.114 443 M CB -0.456 32.262 32.600 0.197 0.000 1.361 443 M HN 0.499 nan 8.290 nan 0.000 0.408 444 A N 0.644 123.589 122.820 0.207 0.000 1.883 444 A HA -0.196 4.186 4.320 0.103 0.000 0.217 444 A C 2.138 179.580 177.584 -0.237 0.000 1.186 444 A CA 1.720 53.708 52.037 -0.082 0.000 0.624 444 A CB -0.704 18.290 19.000 -0.010 0.000 0.822 444 A HN 0.442 nan 8.150 nan 0.000 0.444 445 R N -0.385 120.091 120.500 -0.040 0.000 2.096 445 R HA -0.123 4.278 4.340 0.103 0.000 0.235 445 R C 2.233 178.412 176.300 -0.202 0.000 1.127 445 R CA 1.664 57.691 56.100 -0.122 0.000 0.968 445 R CB -0.290 29.963 30.300 -0.079 0.000 0.861 445 R HN 0.540 nan 8.270 nan 0.000 0.440 446 K N 0.392 120.683 120.400 -0.180 0.000 2.025 446 K HA -0.138 4.244 4.320 0.103 0.000 0.207 446 K C 2.048 178.542 176.600 -0.176 0.000 1.049 446 K CA 0.992 57.122 56.287 -0.262 0.000 0.933 446 K CB -0.210 31.978 32.500 -0.520 0.000 0.714 446 K HN 0.010 nan 8.250 nan 0.000 0.438 447 L N 1.695 122.884 121.223 -0.057 0.000 2.093 447 L HA -0.181 4.220 4.340 0.103 0.000 0.208 447 L C 2.465 179.242 176.870 -0.155 0.000 1.085 447 L CA 1.635 56.495 54.840 0.033 0.000 0.755 447 L CB -0.380 41.775 42.059 0.160 0.000 0.904 447 L HN 0.182 nan 8.230 nan 0.000 0.435 448 Q N -0.843 118.577 119.800 -0.633 0.000 2.124 448 Q HA -0.281 4.121 4.340 0.103 0.000 0.202 448 Q C 1.894 177.781 176.000 -0.188 0.000 0.977 448 Q CA 2.082 57.441 55.803 -0.740 0.000 0.850 448 Q CB -0.134 27.905 28.738 -1.165 0.000 0.901 448 Q HN 0.658 nan 8.270 nan 0.000 0.429 449 D N -1.026 119.272 120.400 -0.171 0.000 2.117 449 D HA -0.164 4.538 4.640 0.103 0.000 0.197 449 D C 1.754 178.032 176.300 -0.038 0.000 0.987 449 D CA 1.497 55.444 54.000 -0.088 0.000 0.829 449 D CB 0.031 40.771 40.800 -0.099 0.000 0.961 449 D HN 0.167 nan 8.370 nan 0.000 0.460 450 V N 0.214 120.108 119.914 -0.033 0.000 2.252 450 V HA -0.240 3.941 4.120 0.103 0.000 0.249 450 V C 2.170 178.291 176.094 0.046 0.000 1.056 450 V CA 1.976 64.262 62.300 -0.023 0.000 1.022 450 V CB -0.853 30.864 31.823 -0.177 0.000 0.641 450 V HN 0.305 nan 8.190 nan 0.000 0.445 451 F N 1.200 121.138 119.950 -0.020 0.000 2.075 451 F HA -0.154 4.367 4.527 -0.011 0.000 0.297 451 F C 2.529 178.376 175.800 0.078 0.000 1.113 451 F CA 2.045 60.073 58.000 0.047 0.000 1.218 451 F CB -0.342 38.697 39.000 0.065 0.000 0.984 451 F HN 0.118 nan 8.300 nan 0.000 0.472 452 E N 0.039 120.144 120.200 -0.158 0.000 2.106 452 E HA -0.169 4.243 4.350 0.103 0.000 0.192 452 E C 2.271 178.789 176.600 -0.136 0.000 0.984 452 E CA 1.197 57.471 56.400 -0.211 0.000 0.806 452 E CB -0.411 29.278 29.700 -0.018 0.000 0.750 452 E HN 0.423 nan 8.360 nan 0.000 0.458 453 M N -0.000 119.551 119.600 -0.080 0.000 2.175 453 M HA -0.095 4.446 4.480 0.103 0.000 0.264 453 M C 2.216 178.485 176.300 -0.051 0.000 1.063 453 M CA 1.214 56.486 55.300 -0.047 0.000 1.119 453 M CB -0.810 31.777 32.600 -0.021 0.000 1.377 453 M HN 0.020 nan 8.290 nan 0.000 0.415 454 R N -0.842 119.623 120.500 -0.060 0.000 2.100 454 R HA -0.090 4.311 4.340 0.103 0.000 0.220 454 R C 2.140 178.404 176.300 -0.061 0.000 1.091 454 R CA 0.783 56.861 56.100 -0.037 0.000 0.986 454 R CB -0.243 30.067 30.300 0.016 0.000 0.888 454 R HN 0.193 nan 8.270 nan 0.000 0.444 455 F N 1.232 120.970 119.950 -0.353 0.000 2.216 455 F HA -0.059 4.553 4.527 0.141 0.000 0.300 455 F C 1.939 177.617 175.800 -0.204 0.000 1.085 455 F CA 1.235 59.022 58.000 -0.355 0.000 1.326 455 F CB -0.224 38.286 39.000 -0.816 0.000 1.027 455 F HN 0.087 nan 8.300 nan 0.000 0.497 456 A N -0.132 122.628 122.820 -0.101 0.000 2.070 456 A HA -0.185 4.197 4.320 0.103 0.000 0.220 456 A C 2.002 179.504 177.584 -0.138 0.000 1.159 456 A CA 1.448 53.420 52.037 -0.107 0.000 0.656 456 A CB -0.618 18.352 19.000 -0.051 0.000 0.800 456 A HN 0.474 nan 8.150 nan 0.000 0.453 457 K N -1.161 119.160 120.400 -0.133 0.000 2.417 457 K HA 0.180 4.562 4.320 0.103 0.000 0.196 457 K C 0.313 176.829 176.600 -0.141 0.000 1.023 457 K CA -0.417 55.806 56.287 -0.106 0.000 1.122 457 K CB -0.087 32.374 32.500 -0.066 0.000 0.850 457 K HN 0.444 nan 8.250 nan 0.000 0.521 458 M N 3.097 122.555 119.600 -0.237 0.000 2.240 458 M HA -0.015 4.526 4.480 0.103 0.000 0.346 458 M C -2.242 173.959 176.300 -0.166 0.000 1.236 458 M CA -1.843 53.302 55.300 -0.259 0.000 0.986 458 M CB 0.144 32.472 32.600 -0.453 0.000 1.786 458 M HN -0.084 nan 8.290 nan 0.000 0.457 459 P HA 0.274 nan 4.420 nan 0.000 0.271 459 P C -1.511 175.738 177.300 -0.086 0.000 1.216 459 P CA -0.043 63.006 63.100 -0.085 0.000 0.776 459 P CB 0.571 32.233 31.700 -0.064 0.000 0.881 460 D N 0.000 120.361 120.400 -0.066 0.000 6.856 460 D HA 0.000 4.702 4.640 0.103 0.000 0.175 460 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 460 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 460 D HN 0.000 nan 8.370 nan 0.000 0.683