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 3jvm_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 4.016 3.960 0.093 0.000 0.244 345 G C 0.000 174.899 174.900 -0.001 0.000 0.946 345 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 346 A N 0.721 123.540 122.820 -0.001 0.000 1.948 346 A HA 0.214 4.590 4.320 0.093 0.000 0.220 346 A C 1.229 178.812 177.584 -0.001 0.000 1.177 346 A CA 1.535 53.572 52.037 -0.001 0.000 0.636 346 A CB -0.303 18.697 19.000 -0.001 0.000 0.815 346 A HN 0.577 nan 8.150 nan 0.000 0.449 347 M N -2.394 117.206 119.600 -0.001 0.000 2.572 347 M HA 0.554 5.090 4.480 0.093 0.000 0.299 347 M C 0.131 176.431 176.300 -0.001 0.000 1.205 347 M CA 0.407 55.707 55.300 -0.000 0.000 0.876 347 M CB 1.019 33.619 32.600 0.000 0.000 1.728 347 M HN 0.897 nan 8.290 nan 0.000 0.458 348 G N 1.517 110.317 108.800 -0.000 0.000 2.690 348 G HA2 -0.055 3.961 3.960 0.093 0.000 0.686 348 G HA3 -0.055 3.961 3.960 0.093 0.000 0.686 348 G C -0.425 174.475 174.900 -0.001 0.000 1.277 348 G CA -0.247 44.853 45.100 -0.001 0.000 0.799 348 G HN 1.121 nan 8.290 nan 0.000 0.613 349 S N -0.173 115.526 115.700 -0.001 0.000 2.671 349 S HA 0.773 5.299 4.470 0.093 0.000 0.272 349 S C 1.756 176.356 174.600 0.000 0.000 1.174 349 S CA 0.996 59.196 58.200 0.000 0.000 1.004 349 S CB 1.392 64.593 63.200 0.001 0.000 1.077 349 S HN 2.213 nan 8.310 nan 0.000 0.553 350 K N 0.062 120.463 120.400 0.002 0.000 2.418 350 K HA 0.300 4.676 4.320 0.093 0.000 0.195 350 K C 1.096 177.698 176.600 0.003 0.000 1.035 350 K CA 0.784 57.072 56.287 0.002 0.000 1.003 350 K CB -1.350 31.152 32.500 0.003 0.000 0.793 350 K HN 0.767 nan 8.250 nan 0.000 0.494 351 I N 0.034 120.607 120.570 0.004 0.000 2.892 351 I HA 0.123 4.349 4.170 0.093 0.000 0.287 351 I C 0.630 176.748 176.117 0.001 0.000 1.205 351 I CA -0.382 60.922 61.300 0.006 0.000 1.409 351 I CB 0.518 38.523 38.000 0.008 0.000 1.367 351 I HN 0.252 nan 8.210 nan 0.000 0.597 352 S N 2.961 118.662 115.700 0.002 0.000 2.569 352 S HA -0.030 4.496 4.470 0.093 0.000 0.274 352 S C 0.953 175.545 174.600 -0.014 0.000 1.353 352 S CA 0.261 58.458 58.200 -0.004 0.000 1.023 352 S CB 1.137 64.337 63.200 -0.001 0.000 0.876 352 S HN 0.918 nan 8.310 nan 0.000 0.540 353 E N 0.848 121.037 120.200 -0.019 0.000 2.097 353 E HA -0.283 4.122 4.350 0.093 0.000 0.196 353 E C 1.860 178.436 176.600 -0.041 0.000 1.000 353 E CA 1.735 58.119 56.400 -0.027 0.000 0.804 353 E CB -0.198 29.486 29.700 -0.026 0.000 0.740 353 E HN 0.784 nan 8.360 nan 0.000 0.454 354 Q N 0.299 120.073 119.800 -0.043 0.000 2.084 354 Q HA -0.108 4.288 4.340 0.093 0.000 0.202 354 Q C 2.226 178.182 176.000 -0.073 0.000 0.978 354 Q CA 1.258 57.024 55.803 -0.062 0.000 0.844 354 Q CB -0.182 28.525 28.738 -0.052 0.000 0.898 354 Q HN 0.346 nan 8.270 nan 0.000 0.426 355 L N 0.003 121.194 121.223 -0.054 0.000 2.217 355 L HA -0.126 4.270 4.340 0.093 0.000 0.211 355 L C 1.984 178.801 176.870 -0.088 0.000 1.107 355 L CA 0.943 55.738 54.840 -0.076 0.000 0.783 355 L CB -0.199 41.850 42.059 -0.016 0.000 0.919 355 L HN 0.157 nan 8.230 nan 0.000 0.442 356 K N -0.803 119.564 120.400 -0.056 0.000 2.097 356 K HA -0.197 4.179 4.320 0.093 0.000 0.205 356 K C 2.310 178.876 176.600 -0.056 0.000 1.050 356 K CA 1.516 57.776 56.287 -0.045 0.000 0.938 356 K CB -0.474 32.011 32.500 -0.025 0.000 0.718 356 K HN 0.367 nan 8.250 nan 0.000 0.442 357 C N 0.852 120.112 119.300 -0.066 0.000 2.413 357 C HA -0.188 4.327 4.460 0.093 0.000 0.276 357 C C 2.770 177.708 174.990 -0.087 0.000 1.236 357 C CA 0.794 59.777 59.018 -0.059 0.000 1.735 357 C CB -1.028 26.669 27.740 -0.070 0.000 2.031 357 C HN 0.611 nan 8.230 nan 0.000 0.474 358 C N 0.110 119.280 119.300 -0.217 0.000 2.413 358 C HA -0.096 4.419 4.460 0.093 0.000 0.276 358 C C 3.217 177.947 174.990 -0.432 0.000 1.248 358 C CA 1.912 60.581 59.018 -0.582 0.000 1.742 358 C CB -1.708 25.331 27.740 -1.169 0.000 2.017 358 C HN 0.811 nan 8.230 nan 0.000 0.481 359 S N 0.362 115.930 115.700 -0.221 0.000 2.428 359 S HA 0.001 4.527 4.470 0.093 0.000 0.230 359 S C 1.943 176.565 174.600 0.035 0.000 1.014 359 S CA 1.584 59.750 58.200 -0.055 0.000 0.957 359 S CB -0.433 62.756 63.200 -0.018 0.000 0.784 359 S HN 0.644 nan 8.310 nan 0.000 0.499 360 G N 1.743 110.559 108.800 0.025 0.000 2.418 360 G HA2 -0.116 3.900 3.960 0.093 0.000 0.217 360 G HA3 -0.116 3.900 3.960 0.093 0.000 0.217 360 G C 1.377 176.352 174.900 0.126 0.000 1.158 360 G CA 0.937 46.078 45.100 0.068 0.000 0.771 360 G HN 0.565 nan 8.290 nan 0.000 0.545 361 I N -0.041 120.616 120.570 0.145 0.000 2.163 361 I HA -0.153 4.073 4.170 0.093 0.000 0.243 361 I C 2.599 178.899 176.117 0.305 0.000 1.085 361 I CA 0.702 62.149 61.300 0.246 0.000 1.347 361 I CB -0.222 37.987 38.000 0.349 0.000 1.044 361 I HN 0.155 nan 8.210 nan 0.000 0.408 362 L N 1.081 122.507 121.223 0.338 0.000 2.083 362 L HA -0.212 4.184 4.340 0.093 0.000 0.209 362 L C 2.413 179.506 176.870 0.372 0.000 1.083 362 L CA 1.849 56.913 54.840 0.372 0.000 0.752 362 L CB -0.577 41.747 42.059 0.443 0.000 0.899 362 L HN 0.043 nan 8.230 nan 0.000 0.433 363 K N 0.220 120.800 120.400 0.300 0.000 2.032 363 K HA -0.268 4.108 4.320 0.093 0.000 0.209 363 K C 2.129 178.897 176.600 0.281 0.000 1.048 363 K CA 2.108 58.557 56.287 0.271 0.000 0.927 363 K CB -0.390 32.207 32.500 0.162 0.000 0.712 363 K HN 0.530 nan 8.250 nan 0.000 0.441 364 E N -0.215 120.136 120.200 0.251 0.000 2.058 364 E HA -0.224 4.182 4.350 0.093 0.000 0.194 364 E C 1.899 178.707 176.600 0.348 0.000 0.997 364 E CA 1.750 58.320 56.400 0.284 0.000 0.801 364 E CB -0.141 29.715 29.700 0.261 0.000 0.746 364 E HN 0.368 nan 8.360 nan 0.000 0.450 365 M N -0.532 119.223 119.600 0.257 0.000 2.267 365 M HA -0.122 4.414 4.480 0.093 0.000 0.263 365 M C 1.443 177.849 176.300 0.177 0.000 1.063 365 M CA 1.205 56.602 55.300 0.162 0.000 1.090 365 M CB -0.072 32.562 32.600 0.057 0.000 1.392 365 M HN 0.133 nan 8.290 nan 0.000 0.422 366 F N 0.116 120.191 119.950 0.208 0.000 2.789 366 F HA 0.217 4.804 4.527 0.100 0.000 0.300 366 F C 1.442 177.313 175.800 0.118 0.000 1.132 366 F CA -0.647 57.417 58.000 0.106 0.000 1.404 366 F CB -0.031 38.953 39.000 -0.027 0.000 1.114 366 F HN -0.034 nan 8.300 nan 0.000 0.584 367 A N 0.064 123.081 122.820 0.329 0.000 2.351 367 A HA 0.156 4.532 4.320 0.093 0.000 0.257 367 A C 1.547 179.226 177.584 0.158 0.000 1.087 367 A CA -0.177 51.983 52.037 0.206 0.000 0.798 367 A CB 0.635 19.735 19.000 0.168 0.000 1.033 367 A HN 0.075 nan 8.150 nan 0.000 0.488 368 K N 0.915 121.371 120.400 0.093 0.000 2.113 368 K HA -0.178 4.198 4.320 0.093 0.000 0.208 368 K C 2.044 178.644 176.600 0.000 0.000 1.047 368 K CA 2.371 58.699 56.287 0.068 0.000 0.928 368 K CB -0.748 31.780 32.500 0.046 0.000 0.716 368 K HN 0.802 nan 8.250 nan 0.000 0.446 369 K N -1.000 119.345 120.400 -0.091 0.000 2.160 369 K HA -0.208 4.168 4.320 0.093 0.000 0.206 369 K C 1.514 177.928 176.600 -0.309 0.000 1.047 369 K CA 2.104 58.258 56.287 -0.221 0.000 0.930 369 K CB -0.250 32.033 32.500 -0.362 0.000 0.720 369 K HN 0.545 nan 8.250 nan 0.000 0.450 370 H N -1.098 117.931 119.070 -0.068 0.000 2.586 370 H HA 0.224 4.841 4.556 0.102 0.000 0.273 370 H C 1.581 176.591 175.328 -0.530 0.000 0.997 370 H CA 0.568 56.371 56.048 -0.407 0.000 1.177 370 H CB 0.607 30.274 29.762 -0.157 0.000 1.471 370 H HN 0.323 nan 8.280 nan 0.000 0.538 371 A N 1.201 123.984 122.820 -0.061 0.000 2.019 371 A HA -0.035 4.341 4.320 0.093 0.000 0.219 371 A C 2.549 180.187 177.584 0.090 0.000 1.164 371 A CA 1.286 53.386 52.037 0.104 0.000 0.644 371 A CB -0.422 18.708 19.000 0.217 0.000 0.805 371 A HN 0.372 nan 8.150 nan 0.000 0.449 372 A N -0.885 121.944 122.820 0.014 0.000 2.067 372 A HA 0.043 4.419 4.320 0.093 0.000 0.219 372 A C 1.837 179.597 177.584 0.294 0.000 1.158 372 A CA 1.461 53.626 52.037 0.213 0.000 0.661 372 A CB -0.640 18.486 19.000 0.209 0.000 0.801 372 A HN 0.982 nan 8.150 nan 0.000 0.452 373 Y N -4.619 115.797 120.300 0.193 0.000 2.444 373 Y HA 0.669 5.273 4.550 0.089 0.000 0.252 373 Y C 1.991 177.906 175.900 0.025 0.000 1.091 373 Y CA 0.002 58.149 58.100 0.078 0.000 1.276 373 Y CB -0.306 38.218 38.460 0.107 0.000 1.170 373 Y HN 0.094 nan 8.280 nan 0.000 0.517 374 A N 2.194 124.965 122.820 -0.082 0.000 2.030 374 A HA 0.000 4.376 4.320 0.093 0.000 0.215 374 A C 1.811 179.133 177.584 -0.437 0.000 1.164 374 A CA 0.646 52.679 52.037 -0.007 0.000 0.697 374 A CB -1.261 17.787 19.000 0.081 0.000 0.827 374 A HN 0.783 nan 8.150 nan 0.000 0.457 375 W N 0.687 121.584 121.300 -0.672 0.000 2.350 375 W HA -0.087 4.634 4.660 0.102 0.000 0.289 375 W C -1.650 174.434 176.519 -0.724 0.000 1.215 375 W CA 1.383 58.054 57.345 -1.122 0.000 1.236 375 W CB -2.179 26.953 29.460 -0.547 0.000 1.130 375 W HN 0.261 nan 8.180 nan 0.000 0.541 376 P HA -0.125 nan 4.420 nan 0.000 0.222 376 P C 0.932 177.608 177.300 -1.039 0.000 1.147 376 P CA 1.560 63.864 63.100 -1.327 0.000 0.790 376 P CB -0.556 30.091 31.700 -1.755 0.000 0.780 377 F N -4.181 115.567 119.950 -0.335 0.000 2.727 377 F HA 0.133 4.730 4.527 0.117 0.000 0.302 377 F C 1.750 177.514 175.800 -0.060 0.000 1.097 377 F CA -0.031 57.837 58.000 -0.221 0.000 1.330 377 F CB -0.794 38.045 39.000 -0.269 0.000 1.084 377 F HN -0.128 nan 8.300 nan 0.000 0.578 378 Y N 0.609 120.910 120.300 0.001 0.000 2.181 378 Y HA -0.086 4.518 4.550 0.090 0.000 0.288 378 Y C 1.310 177.286 175.900 0.126 0.000 1.146 378 Y CA 0.189 58.345 58.100 0.093 0.000 1.164 378 Y CB -0.859 37.740 38.460 0.232 0.000 0.982 378 Y HN -0.264 nan 8.280 nan 0.000 0.515 379 K N -1.344 119.189 120.400 0.221 0.000 2.400 379 K HA 0.454 4.829 4.320 0.093 0.000 0.246 379 K C -2.803 173.818 176.600 0.035 0.000 0.995 379 K CA -2.095 54.268 56.287 0.128 0.000 0.840 379 K CB 1.312 33.885 32.500 0.122 0.000 1.293 379 K HN -0.265 nan 8.250 nan 0.000 0.445 380 P HA 0.026 nan 4.420 nan 0.000 0.265 380 P C -0.367 176.868 177.300 -0.109 0.000 1.187 380 P CA -0.280 62.792 63.100 -0.046 0.000 0.766 380 P CB 0.200 31.881 31.700 -0.033 0.000 0.820 381 V N 3.077 122.870 119.914 -0.201 0.000 2.617 381 V HA -0.086 4.090 4.120 0.093 0.000 0.304 381 V C 1.034 176.946 176.094 -0.303 0.000 1.040 381 V CA 0.754 62.851 62.300 -0.338 0.000 1.149 381 V CB -0.152 31.267 31.823 -0.673 0.000 0.914 381 V HN 0.551 nan 8.190 nan 0.000 0.487 382 D N 4.336 124.597 120.400 -0.233 0.000 2.563 382 D HA 0.142 4.838 4.640 0.093 0.000 0.222 382 D C 1.085 177.261 176.300 -0.206 0.000 1.145 382 D CA -0.115 53.782 54.000 -0.172 0.000 1.001 382 D CB 0.946 41.688 40.800 -0.097 0.000 1.049 382 D HN 0.405 nan 8.370 nan 0.000 0.515 383 V N 1.279 121.040 119.914 -0.256 0.000 2.407 383 V HA -0.192 3.983 4.120 0.093 0.000 0.248 383 V C 1.864 177.837 176.094 -0.201 0.000 1.055 383 V CA 1.436 63.570 62.300 -0.278 0.000 1.049 383 V CB -0.726 30.945 31.823 -0.254 0.000 0.662 383 V HN 0.250 nan 8.190 nan 0.000 0.455 384 E N 0.903 121.025 120.200 -0.129 0.000 2.028 384 E HA -0.036 4.370 4.350 0.093 0.000 0.191 384 E C 2.606 179.164 176.600 -0.071 0.000 0.988 384 E CA 1.472 57.826 56.400 -0.078 0.000 0.799 384 E CB -1.295 28.386 29.700 -0.033 0.000 0.755 384 E HN 0.987 nan 8.360 nan 0.000 0.447 385 A N 0.508 123.289 122.820 -0.065 0.000 1.940 385 A HA -0.077 4.298 4.320 0.093 0.000 0.219 385 A C 2.234 179.789 177.584 -0.048 0.000 1.176 385 A CA 1.515 53.525 52.037 -0.045 0.000 0.631 385 A CB -0.522 18.457 19.000 -0.036 0.000 0.814 385 A HN 0.387 nan 8.150 nan 0.000 0.446 386 L N -1.347 119.826 121.223 -0.083 0.000 2.592 386 L HA 0.218 4.614 4.340 0.093 0.000 0.227 386 L C 1.494 178.308 176.870 -0.092 0.000 1.127 386 L CA 0.381 55.181 54.840 -0.066 0.000 0.884 386 L CB -0.151 41.859 42.059 -0.082 0.000 1.065 386 L HN 0.562 nan 8.230 nan 0.000 0.457 387 G N 1.330 110.026 108.800 -0.174 0.000 2.273 387 G HA2 -0.285 3.731 3.960 0.093 0.000 0.280 387 G HA3 -0.285 3.731 3.960 0.093 0.000 0.280 387 G C 0.200 174.796 174.900 -0.507 0.000 1.047 387 G CA -0.110 44.781 45.100 -0.349 0.000 0.869 387 G HN 0.305 nan 8.290 nan 0.000 0.502 388 L N 0.970 121.958 121.223 -0.393 0.000 2.466 388 L HA 0.285 4.681 4.340 0.093 0.000 0.248 388 L C 1.450 178.222 176.870 -0.163 0.000 1.240 388 L CA -0.889 53.848 54.840 -0.172 0.000 1.180 388 L CB -0.110 41.865 42.059 -0.139 0.000 1.413 388 L HN 0.191 nan 8.230 nan 0.000 0.406 389 H N 0.813 119.940 119.070 0.095 0.000 2.559 389 H HA -0.062 4.551 4.556 0.094 0.000 0.273 389 H C 1.057 176.439 175.328 0.090 0.000 1.000 389 H CA 0.895 56.987 56.048 0.074 0.000 1.195 389 H CB 0.199 29.995 29.762 0.057 0.000 1.368 389 H HN 0.676 nan 8.280 nan 0.000 0.592 390 D N -1.144 119.384 120.400 0.214 0.000 2.379 390 D HA -0.131 4.565 4.640 0.093 0.000 0.208 390 D C 1.848 178.250 176.300 0.171 0.000 1.065 390 D CA -0.270 53.848 54.000 0.196 0.000 0.848 390 D CB -0.803 40.129 40.800 0.219 0.000 0.949 390 D HN 0.212 nan 8.370 nan 0.000 0.509 391 Y N 1.265 121.540 120.300 -0.041 0.000 2.128 391 Y HA -0.254 4.350 4.550 0.090 0.000 0.284 391 Y C 2.035 177.851 175.900 -0.141 0.000 1.154 391 Y CA 1.732 59.667 58.100 -0.275 0.000 1.149 391 Y CB -0.228 37.941 38.460 -0.484 0.000 0.976 391 Y HN 0.059 nan 8.280 nan 0.000 0.505 392 C N 0.680 119.996 119.300 0.027 0.000 2.500 392 C HA -0.078 4.438 4.460 0.093 0.000 0.273 392 C C 2.072 177.029 174.990 -0.056 0.000 1.428 392 C CA 0.605 59.609 59.018 -0.024 0.000 1.766 392 C CB -1.003 26.758 27.740 0.034 0.000 1.817 392 C HN 0.575 nan 8.230 nan 0.000 0.543 393 D N 0.963 121.347 120.400 -0.026 0.000 2.277 393 D HA -0.017 4.679 4.640 0.093 0.000 0.208 393 D C 1.829 178.099 176.300 -0.049 0.000 0.962 393 D CA 0.991 54.978 54.000 -0.022 0.000 0.865 393 D CB 0.134 40.945 40.800 0.018 0.000 0.939 393 D HN 0.371 nan 8.370 nan 0.000 0.510 394 I N 0.594 121.114 120.570 -0.084 0.000 2.810 394 I HA 0.022 4.247 4.170 0.093 0.000 0.262 394 I C 0.823 176.833 176.117 -0.179 0.000 1.131 394 I CA 0.352 61.598 61.300 -0.090 0.000 1.453 394 I CB 0.103 38.106 38.000 0.006 0.000 1.161 394 I HN -0.156 nan 8.210 nan 0.000 0.444 395 I N 1.987 122.356 120.570 -0.335 0.000 2.328 395 I HA 0.169 4.395 4.170 0.093 0.000 0.287 395 I C 1.387 177.353 176.117 -0.251 0.000 1.012 395 I CA -0.062 61.024 61.300 -0.357 0.000 1.195 395 I CB 1.368 38.945 38.000 -0.705 0.000 1.350 395 I HN 0.155 nan 8.210 nan 0.000 0.464 396 K N 5.176 125.435 120.400 -0.234 0.000 2.167 396 K HA -0.002 4.374 4.320 0.093 0.000 0.203 396 K C -0.006 176.287 176.600 -0.511 0.000 1.052 396 K CA 1.086 57.145 56.287 -0.380 0.000 0.956 396 K CB 0.384 32.606 32.500 -0.462 0.000 0.735 396 K HN 0.514 nan 8.250 nan 0.000 0.451 397 H N 0.971 120.015 119.070 -0.043 0.000 2.569 397 H HA 0.315 4.926 4.556 0.092 0.000 0.247 397 H C -2.600 172.716 175.328 -0.020 0.000 1.346 397 H CA -2.466 53.567 56.048 -0.026 0.000 1.502 397 H CB 1.209 30.955 29.762 -0.027 0.000 1.512 397 H HN 0.121 nan 8.280 nan 0.000 0.502 398 P HA 0.077 nan 4.420 nan 0.000 0.269 398 P C 0.011 177.342 177.300 0.052 0.000 1.215 398 P CA -0.143 63.015 63.100 0.097 0.000 0.780 398 P CB 0.764 32.535 31.700 0.118 0.000 0.898 399 M N 2.233 121.841 119.600 0.013 0.000 2.520 399 M HA 0.437 4.973 4.480 0.093 0.000 0.280 399 M C -2.157 174.105 176.300 -0.064 0.000 1.232 399 M CA -0.456 54.822 55.300 -0.038 0.000 0.892 399 M CB 2.073 34.621 32.600 -0.088 0.000 1.728 399 M HN 0.497 nan 8.290 nan 0.000 0.475 400 D N 2.740 123.102 120.400 -0.062 0.000 2.639 400 D HA 0.274 4.969 4.640 0.093 0.000 0.271 400 D C -0.180 176.100 176.300 -0.032 0.000 1.254 400 D CA -0.513 53.460 54.000 -0.045 0.000 0.810 400 D CB 0.909 41.714 40.800 0.008 0.000 1.351 400 D HN 0.734 nan 8.370 nan 0.000 0.427 401 M N 0.322 119.911 119.600 -0.018 0.000 2.229 401 M HA -0.103 4.432 4.480 0.093 0.000 0.264 401 M C 1.994 178.452 176.300 0.263 0.000 1.063 401 M CA 1.377 56.669 55.300 -0.014 0.000 1.114 401 M CB -0.183 32.225 32.600 -0.322 0.000 1.387 401 M HN 0.346 nan 8.290 nan 0.000 0.420 402 S N -0.170 115.715 115.700 0.308 0.000 2.368 402 S HA -0.106 4.419 4.470 0.093 0.000 0.224 402 S C 1.942 176.638 174.600 0.160 0.000 1.029 402 S CA 1.690 60.058 58.200 0.281 0.000 0.988 402 S CB -0.380 62.941 63.200 0.202 0.000 0.838 402 S HN 0.472 nan 8.310 nan 0.000 0.462 403 T N 2.793 117.413 114.554 0.110 0.000 2.708 403 T HA 0.007 4.413 4.350 0.093 0.000 0.266 403 T C 1.740 176.503 174.700 0.104 0.000 1.037 403 T CA 1.125 63.269 62.100 0.073 0.000 1.146 403 T CB -0.438 68.455 68.868 0.041 0.000 0.865 403 T HN 0.313 nan 8.240 nan 0.000 0.435 404 I N 0.944 121.598 120.570 0.140 0.000 2.208 404 I HA -0.216 4.010 4.170 0.093 0.000 0.245 404 I C 2.630 178.943 176.117 0.326 0.000 1.097 404 I CA 1.388 62.841 61.300 0.256 0.000 1.363 404 I CB -0.367 37.708 38.000 0.126 0.000 1.051 404 I HN 0.210 nan 8.210 nan 0.000 0.413 405 K N 0.644 121.213 120.400 0.282 0.000 2.032 405 K HA -0.241 4.134 4.320 0.093 0.000 0.209 405 K C 2.376 179.064 176.600 0.147 0.000 1.048 405 K CA 1.991 58.426 56.287 0.247 0.000 0.927 405 K CB -0.175 32.453 32.500 0.214 0.000 0.712 405 K HN 0.127 nan 8.250 nan 0.000 0.441 406 S N 0.379 116.137 115.700 0.097 0.000 2.370 406 S HA -0.136 4.390 4.470 0.093 0.000 0.226 406 S C 1.696 176.296 174.600 -0.000 0.000 1.033 406 S CA 1.537 59.758 58.200 0.035 0.000 1.011 406 S CB -0.085 63.126 63.200 0.018 0.000 0.852 406 S HN 0.336 nan 8.310 nan 0.000 0.457 407 K N 0.346 120.729 120.400 -0.029 0.000 2.155 407 K HA 0.101 4.477 4.320 0.093 0.000 0.203 407 K C 2.080 178.578 176.600 -0.171 0.000 1.052 407 K CA 0.894 57.041 56.287 -0.233 0.000 0.948 407 K CB -0.222 31.959 32.500 -0.531 0.000 0.728 407 K HN 0.353 nan 8.250 nan 0.000 0.448 408 L N 1.055 122.358 121.223 0.133 0.000 2.056 408 L HA -0.195 4.201 4.340 0.093 0.000 0.207 408 L C 2.155 179.079 176.870 0.090 0.000 1.078 408 L CA 1.421 56.393 54.840 0.221 0.000 0.749 408 L CB -0.234 41.991 42.059 0.277 0.000 0.901 408 L HN 0.233 nan 8.230 nan 0.000 0.433 409 E N -0.402 119.834 120.200 0.061 0.000 2.110 409 E HA -0.193 4.213 4.350 0.093 0.000 0.193 409 E C 2.073 178.677 176.600 0.006 0.000 0.988 409 E CA 1.497 57.913 56.400 0.028 0.000 0.804 409 E CB -0.020 29.691 29.700 0.017 0.000 0.745 409 E HN 0.469 nan 8.360 nan 0.000 0.458 410 S N 0.021 115.712 115.700 -0.014 0.000 2.603 410 S HA 0.027 4.553 4.470 0.093 0.000 0.220 410 S C 0.669 175.252 174.600 -0.028 0.000 0.967 410 S CA -0.004 58.179 58.200 -0.028 0.000 0.920 410 S CB -0.041 63.130 63.200 -0.048 0.000 0.773 410 S HN 0.202 nan 8.310 nan 0.000 0.529 411 R N 0.105 120.596 120.500 -0.015 0.000 3.776 411 R HA -0.200 4.195 4.340 0.093 0.000 0.312 411 R C 0.869 177.156 176.300 -0.022 0.000 1.181 411 R CA 0.988 57.091 56.100 0.005 0.000 0.836 411 R CB -2.324 27.984 30.300 0.013 0.000 1.324 411 R HN 0.721 nan 8.270 nan 0.000 0.501 412 E N 0.384 120.518 120.200 -0.110 0.000 2.077 412 E HA -0.131 4.275 4.350 0.093 0.000 0.193 412 E C -0.196 176.340 176.600 -0.107 0.000 0.989 412 E CA 0.974 57.274 56.400 -0.168 0.000 0.800 412 E CB 0.075 29.602 29.700 -0.288 0.000 0.746 412 E HN 0.338 nan 8.360 nan 0.000 0.452 413 Y N 0.689 121.031 120.300 0.069 0.000 2.465 413 Y HA 0.124 4.739 4.550 0.107 0.000 0.331 413 Y C 1.192 177.133 175.900 0.069 0.000 1.102 413 Y CA 0.066 58.220 58.100 0.090 0.000 1.358 413 Y CB 0.687 39.240 38.460 0.155 0.000 1.213 413 Y HN -0.050 nan 8.280 nan 0.000 0.525 414 R N 1.190 121.823 120.500 0.221 0.000 2.280 414 R HA 0.070 4.466 4.340 0.093 0.000 0.195 414 R C -0.640 175.734 176.300 0.123 0.000 0.935 414 R CA 0.748 56.927 56.100 0.131 0.000 1.033 414 R CB 0.095 30.450 30.300 0.092 0.000 0.964 414 R HN 0.843 nan 8.270 nan 0.000 0.489 415 D N -3.350 117.143 120.400 0.154 0.000 2.692 415 D HA 0.202 4.898 4.640 0.093 0.000 0.290 415 D C -0.032 176.356 176.300 0.147 0.000 1.281 415 D CA -0.493 53.576 54.000 0.116 0.000 0.804 415 D CB 0.389 41.243 40.800 0.089 0.000 1.331 415 D HN -0.177 nan 8.370 nan 0.000 0.432 416 A N -0.625 122.273 122.820 0.129 0.000 1.969 416 A HA -0.112 4.264 4.320 0.093 0.000 0.218 416 A C 1.971 179.779 177.584 0.373 0.000 1.169 416 A CA 1.866 54.037 52.037 0.223 0.000 0.635 416 A CB -0.827 18.233 19.000 0.100 0.000 0.810 416 A HN 0.383 nan 8.150 nan 0.000 0.445 417 Q N -0.913 119.040 119.800 0.254 0.000 2.124 417 Q HA -0.186 4.210 4.340 0.093 0.000 0.202 417 Q C 2.182 178.280 176.000 0.163 0.000 0.977 417 Q CA 1.580 57.531 55.803 0.247 0.000 0.850 417 Q CB -0.480 28.353 28.738 0.159 0.000 0.901 417 Q HN 0.937 nan 8.270 nan 0.000 0.429 418 E N -0.758 119.528 120.200 0.143 0.000 2.072 418 E HA -0.151 4.255 4.350 0.093 0.000 0.191 418 E C 1.775 178.327 176.600 -0.080 0.000 0.985 418 E CA 1.109 57.580 56.400 0.117 0.000 0.801 418 E CB -0.173 29.668 29.700 0.236 0.000 0.750 418 E HN 0.533 nan 8.360 nan 0.000 0.452 419 F N 0.712 120.400 119.950 -0.437 0.000 2.102 419 F HA -0.076 4.515 4.527 0.107 0.000 0.298 419 F C 2.003 177.545 175.800 -0.431 0.000 1.105 419 F CA 2.079 59.562 58.000 -0.862 0.000 1.239 419 F CB -0.702 37.968 39.000 -0.549 0.000 0.991 419 F HN 0.024 nan 8.300 nan 0.000 0.474 420 G N -0.322 108.382 108.800 -0.160 0.000 2.432 420 G HA2 -0.190 3.825 3.960 0.093 0.000 0.219 420 G HA3 -0.190 3.825 3.960 0.093 0.000 0.219 420 G C 1.777 176.435 174.900 -0.404 0.000 1.135 420 G CA 0.712 45.559 45.100 -0.422 0.000 0.767 420 G HN 0.651 nan 8.290 nan 0.000 0.550 421 A N 0.945 123.632 122.820 -0.221 0.000 1.933 421 A HA -0.048 4.328 4.320 0.093 0.000 0.218 421 A C 2.104 179.540 177.584 -0.246 0.000 1.175 421 A CA 2.051 53.988 52.037 -0.167 0.000 0.628 421 A CB -0.344 18.617 19.000 -0.065 0.000 0.814 421 A HN 0.260 nan 8.150 nan 0.000 0.444 422 D N -0.417 119.796 120.400 -0.312 0.000 2.144 422 D HA -0.073 4.622 4.640 0.093 0.000 0.200 422 D C 2.106 178.115 176.300 -0.486 0.000 0.978 422 D CA 1.259 55.081 54.000 -0.297 0.000 0.833 422 D CB -0.270 40.446 40.800 -0.141 0.000 0.961 422 D HN 0.197 nan 8.370 nan 0.000 0.470 423 V N 1.081 120.531 119.914 -0.773 0.000 2.295 423 V HA -0.231 3.945 4.120 0.093 0.000 0.246 423 V C 2.445 178.077 176.094 -0.770 0.000 1.049 423 V CA 1.593 63.302 62.300 -0.986 0.000 1.024 423 V CB -0.367 30.515 31.823 -1.568 0.000 0.648 423 V HN 0.156 nan 8.190 nan 0.000 0.447 424 R N -0.541 119.647 120.500 -0.519 0.000 2.115 424 R HA -0.122 4.274 4.340 0.093 0.000 0.230 424 R C 2.249 178.439 176.300 -0.183 0.000 1.111 424 R CA 1.354 57.322 56.100 -0.220 0.000 0.976 424 R CB -0.568 29.659 30.300 -0.121 0.000 0.870 424 R HN 0.408 nan 8.270 nan 0.000 0.445 425 L N 1.199 122.290 121.223 -0.220 0.000 2.012 425 L HA -0.192 4.204 4.340 0.093 0.000 0.210 425 L C 2.328 179.078 176.870 -0.200 0.000 1.073 425 L CA 1.731 56.477 54.840 -0.157 0.000 0.748 425 L CB -0.488 41.492 42.059 -0.131 0.000 0.891 425 L HN 0.154 nan 8.230 nan 0.000 0.431 426 M N -1.593 117.802 119.600 -0.341 0.000 2.082 426 M HA -0.291 4.245 4.480 0.093 0.000 0.258 426 M C 2.117 178.154 176.300 -0.437 0.000 1.069 426 M CA 2.203 57.256 55.300 -0.412 0.000 1.102 426 M CB -0.247 31.975 32.600 -0.630 0.000 1.336 426 M HN 0.279 nan 8.290 nan 0.000 0.404 427 F N 0.107 119.805 119.950 -0.420 0.000 2.146 427 F HA -0.093 4.459 4.527 0.043 0.000 0.298 427 F C 2.687 178.064 175.800 -0.704 0.000 1.096 427 F CA 1.410 59.026 58.000 -0.639 0.000 1.275 427 F CB -1.197 37.455 39.000 -0.580 0.000 1.008 427 F HN 0.179 nan 8.300 nan 0.000 0.480 428 S N 0.204 115.821 115.700 -0.137 0.000 2.382 428 S HA -0.178 4.348 4.470 0.093 0.000 0.228 428 S C 1.847 176.431 174.600 -0.028 0.000 1.027 428 S CA 1.199 59.399 58.200 0.000 0.000 0.991 428 S CB -0.419 62.812 63.200 0.053 0.000 0.823 428 S HN 0.353 nan 8.310 nan 0.000 0.469 429 N N 1.049 119.712 118.700 -0.063 0.000 2.120 429 N HA -0.098 4.698 4.740 0.093 0.000 0.188 429 N C 1.941 177.470 175.510 0.031 0.000 1.024 429 N CA 1.019 54.057 53.050 -0.021 0.000 0.852 429 N CB -1.025 37.455 38.487 -0.011 0.000 1.003 429 N HN 0.443 nan 8.380 nan 0.000 0.424 430 C N 0.661 119.944 119.300 -0.028 0.000 2.413 430 C HA -0.148 4.368 4.460 0.093 0.000 0.276 430 C C 2.400 177.428 174.990 0.064 0.000 1.236 430 C CA 0.583 59.617 59.018 0.025 0.000 1.735 430 C CB -1.391 26.362 27.740 0.022 0.000 2.031 430 C HN 0.400 nan 8.230 nan 0.000 0.474 431 Y N 1.290 121.648 120.300 0.098 0.000 2.224 431 Y HA -0.082 4.499 4.550 0.051 0.000 0.289 431 Y C 2.547 178.467 175.900 0.034 0.000 1.146 431 Y CA 1.744 59.875 58.100 0.051 0.000 1.182 431 Y CB -0.982 37.495 38.460 0.028 0.000 0.983 431 Y HN 0.452 nan 8.280 nan 0.000 0.524 432 K N -0.964 119.540 120.400 0.172 0.000 2.062 432 K HA -0.216 4.160 4.320 0.093 0.000 0.205 432 K C 2.068 178.714 176.600 0.077 0.000 1.051 432 K CA 1.299 57.645 56.287 0.098 0.000 0.941 432 K CB -0.406 32.130 32.500 0.059 0.000 0.719 432 K HN 0.308 nan 8.250 nan 0.000 0.440 433 Y N 1.258 121.549 120.300 -0.016 0.000 2.269 433 Y HA 0.099 4.702 4.550 0.089 0.000 0.294 433 Y C 0.389 176.294 175.900 0.008 0.000 1.120 433 Y CA 0.546 58.628 58.100 -0.030 0.000 1.159 433 Y CB 0.226 38.669 38.460 -0.028 0.000 1.024 433 Y HN -0.013 nan 8.280 nan 0.000 0.532 434 N N 1.600 120.254 118.700 -0.076 0.000 2.508 434 N HA 0.209 5.005 4.740 0.093 0.000 0.285 434 N C -2.648 172.814 175.510 -0.081 0.000 1.144 434 N CA -1.428 51.535 53.050 -0.146 0.000 0.978 434 N CB 0.635 39.071 38.487 -0.086 0.000 1.180 434 N HN -0.010 nan 8.380 nan 0.000 0.484 435 P HA 0.103 nan 4.420 nan 0.000 0.265 435 P C -1.882 175.459 177.300 0.070 0.000 1.187 435 P CA -0.718 62.395 63.100 0.022 0.000 0.766 435 P CB 0.084 31.823 31.700 0.065 0.000 0.820 436 P HA -0.066 nan 4.420 nan 0.000 0.226 436 P C 0.849 178.183 177.300 0.056 0.000 1.153 436 P CA 1.753 64.879 63.100 0.044 0.000 0.777 436 P CB -0.321 31.385 31.700 0.011 0.000 0.794 437 D N -2.513 117.924 120.400 0.061 0.000 2.340 437 D HA -0.049 4.647 4.640 0.093 0.000 0.217 437 D C 0.535 176.883 176.300 0.081 0.000 1.081 437 D CA -0.228 53.803 54.000 0.052 0.000 0.842 437 D CB -0.810 40.003 40.800 0.022 0.000 0.934 437 D HN 0.198 nan 8.370 nan 0.000 0.511 438 H N -0.120 118.965 119.070 0.025 0.000 2.732 438 H HA 0.394 5.006 4.556 0.094 0.000 0.351 438 H C 1.738 177.091 175.328 0.041 0.000 1.090 438 H CA 0.950 57.018 56.048 0.032 0.000 1.431 438 H CB 1.355 31.139 29.762 0.036 0.000 1.447 438 H HN 0.295 nan 8.280 nan 0.000 0.582 439 E N 4.429 124.691 120.200 0.103 0.000 2.171 439 E HA -0.134 4.272 4.350 0.093 0.000 0.197 439 E C 2.066 178.812 176.600 0.243 0.000 0.997 439 E CA 1.349 57.832 56.400 0.139 0.000 0.810 439 E CB -0.581 29.145 29.700 0.045 0.000 0.738 439 E HN 0.485 nan 8.360 nan 0.000 0.467 440 V N 0.010 120.195 119.914 0.452 0.000 2.626 440 V HA -0.172 4.003 4.120 0.093 0.000 0.252 440 V C 2.506 178.719 176.094 0.198 0.000 1.067 440 V CA 1.638 64.037 62.300 0.164 0.000 1.081 440 V CB -0.015 31.760 31.823 -0.080 0.000 0.686 440 V HN 0.513 nan 8.190 nan 0.000 0.468 441 V N 0.464 120.506 119.914 0.214 0.000 2.358 441 V HA -0.190 3.986 4.120 0.093 0.000 0.246 441 V C 2.787 179.002 176.094 0.202 0.000 1.047 441 V CA 1.985 64.433 62.300 0.246 0.000 1.035 441 V CB -1.173 30.787 31.823 0.228 0.000 0.658 441 V HN 0.620 nan 8.190 nan 0.000 0.452 442 A N -0.588 122.314 122.820 0.137 0.000 1.908 442 A HA -0.252 4.124 4.320 0.093 0.000 0.218 442 A C 2.250 179.874 177.584 0.067 0.000 1.181 442 A CA 2.287 54.368 52.037 0.073 0.000 0.627 442 A CB -0.485 18.547 19.000 0.053 0.000 0.818 442 A HN 0.499 nan 8.150 nan 0.000 0.445 443 M N -0.765 118.911 119.600 0.126 0.000 2.132 443 M HA -0.117 4.419 4.480 0.093 0.000 0.263 443 M C 2.569 178.981 176.300 0.187 0.000 1.065 443 M CA 1.277 56.682 55.300 0.176 0.000 1.122 443 M CB -0.423 32.294 32.600 0.195 0.000 1.365 443 M HN 0.491 nan 8.290 nan 0.000 0.411 444 A N 0.698 123.643 122.820 0.208 0.000 1.883 444 A HA -0.203 4.173 4.320 0.093 0.000 0.217 444 A C 2.140 179.571 177.584 -0.254 0.000 1.186 444 A CA 1.785 53.780 52.037 -0.071 0.000 0.624 444 A CB -0.699 18.304 19.000 0.004 0.000 0.822 444 A HN 0.436 nan 8.150 nan 0.000 0.444 445 R N -0.420 120.052 120.500 -0.046 0.000 2.081 445 R HA -0.124 4.272 4.340 0.093 0.000 0.235 445 R C 2.268 178.442 176.300 -0.211 0.000 1.131 445 R CA 1.730 57.755 56.100 -0.124 0.000 0.960 445 R CB -0.272 29.982 30.300 -0.076 0.000 0.856 445 R HN 0.541 nan 8.270 nan 0.000 0.436 446 K N 0.313 120.599 120.400 -0.190 0.000 2.025 446 K HA -0.142 4.234 4.320 0.093 0.000 0.207 446 K C 2.027 178.511 176.600 -0.193 0.000 1.049 446 K CA 1.028 57.151 56.287 -0.274 0.000 0.933 446 K CB -0.220 31.965 32.500 -0.525 0.000 0.714 446 K HN 0.012 nan 8.250 nan 0.000 0.438 447 L N 1.712 122.890 121.223 -0.075 0.000 2.093 447 L HA -0.176 4.219 4.340 0.093 0.000 0.208 447 L C 2.443 179.196 176.870 -0.194 0.000 1.085 447 L CA 1.632 56.482 54.840 0.016 0.000 0.755 447 L CB -0.387 41.759 42.059 0.144 0.000 0.904 447 L HN 0.185 nan 8.230 nan 0.000 0.435 448 Q N -0.905 118.476 119.800 -0.698 0.000 2.124 448 Q HA -0.275 4.121 4.340 0.093 0.000 0.202 448 Q C 1.867 177.745 176.000 -0.204 0.000 0.977 448 Q CA 2.031 57.366 55.803 -0.779 0.000 0.850 448 Q CB -0.098 27.930 28.738 -1.184 0.000 0.901 448 Q HN 0.653 nan 8.270 nan 0.000 0.429 449 D N -1.058 119.232 120.400 -0.184 0.000 2.117 449 D HA -0.154 4.542 4.640 0.093 0.000 0.197 449 D C 1.756 178.028 176.300 -0.047 0.000 0.987 449 D CA 1.378 55.320 54.000 -0.098 0.000 0.829 449 D CB 0.047 40.783 40.800 -0.106 0.000 0.961 449 D HN 0.154 nan 8.370 nan 0.000 0.460 450 V N 0.278 120.166 119.914 -0.043 0.000 2.252 450 V HA -0.242 3.934 4.120 0.093 0.000 0.249 450 V C 2.177 178.294 176.094 0.038 0.000 1.056 450 V CA 1.976 64.258 62.300 -0.031 0.000 1.022 450 V CB -0.843 30.871 31.823 -0.182 0.000 0.641 450 V HN 0.301 nan 8.190 nan 0.000 0.445 451 F N 1.250 121.183 119.950 -0.028 0.000 2.075 451 F HA -0.158 4.356 4.527 -0.022 0.000 0.297 451 F C 2.525 178.368 175.800 0.071 0.000 1.113 451 F CA 2.069 60.093 58.000 0.040 0.000 1.218 451 F CB -0.389 38.644 39.000 0.054 0.000 0.984 451 F HN 0.122 nan 8.300 nan 0.000 0.472 452 E N 0.142 120.228 120.200 -0.190 0.000 2.106 452 E HA -0.175 4.231 4.350 0.093 0.000 0.192 452 E C 2.329 178.841 176.600 -0.146 0.000 0.984 452 E CA 1.283 57.543 56.400 -0.233 0.000 0.806 452 E CB -0.415 29.267 29.700 -0.030 0.000 0.750 452 E HN 0.473 nan 8.360 nan 0.000 0.458 453 M N -0.142 119.406 119.600 -0.087 0.000 2.229 453 M HA -0.081 4.455 4.480 0.093 0.000 0.264 453 M C 2.281 178.550 176.300 -0.051 0.000 1.063 453 M CA 1.038 56.308 55.300 -0.051 0.000 1.114 453 M CB -0.543 32.042 32.600 -0.025 0.000 1.387 453 M HN 0.006 nan 8.290 nan 0.000 0.420 454 R N -0.469 119.995 120.500 -0.060 0.000 2.093 454 R HA -0.091 4.305 4.340 0.093 0.000 0.224 454 R C 2.085 178.352 176.300 -0.054 0.000 1.101 454 R CA 0.846 56.926 56.100 -0.034 0.000 0.979 454 R CB -0.189 30.121 30.300 0.017 0.000 0.877 454 R HN 0.179 nan 8.270 nan 0.000 0.441 455 F N 1.075 120.816 119.950 -0.347 0.000 2.216 455 F HA -0.050 4.561 4.527 0.141 0.000 0.300 455 F C 1.945 177.626 175.800 -0.198 0.000 1.085 455 F CA 1.252 59.042 58.000 -0.350 0.000 1.326 455 F CB -0.193 38.323 39.000 -0.808 0.000 1.027 455 F HN 0.078 nan 8.300 nan 0.000 0.497 456 A N -0.102 122.670 122.820 -0.080 0.000 2.070 456 A HA -0.179 4.197 4.320 0.093 0.000 0.220 456 A C 1.990 179.498 177.584 -0.127 0.000 1.159 456 A CA 1.426 53.407 52.037 -0.092 0.000 0.656 456 A CB -0.604 18.372 19.000 -0.041 0.000 0.800 456 A HN 0.467 nan 8.150 nan 0.000 0.453 457 K N -1.113 119.213 120.400 -0.122 0.000 2.417 457 K HA 0.180 4.556 4.320 0.093 0.000 0.196 457 K C 0.312 176.831 176.600 -0.136 0.000 1.023 457 K CA -0.428 55.799 56.287 -0.100 0.000 1.122 457 K CB -0.111 32.352 32.500 -0.061 0.000 0.850 457 K HN 0.448 nan 8.250 nan 0.000 0.521 458 M N 3.034 122.497 119.600 -0.229 0.000 2.226 458 M HA -0.029 4.507 4.480 0.093 0.000 0.352 458 M C -2.234 173.969 176.300 -0.163 0.000 1.226 458 M CA -1.690 53.457 55.300 -0.255 0.000 0.943 458 M CB 0.132 32.465 32.600 -0.446 0.000 1.805 458 M HN -0.088 nan 8.290 nan 0.000 0.465 459 P HA 0.234 nan 4.420 nan 0.000 0.268 459 P C -1.485 175.764 177.300 -0.086 0.000 1.205 459 P CA 0.015 63.065 63.100 -0.084 0.000 0.771 459 P CB 0.447 32.109 31.700 -0.064 0.000 0.858 460 D N 0.000 120.360 120.400 -0.066 0.000 6.856 460 D HA 0.000 4.696 4.640 0.093 0.000 0.175 460 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 460 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 460 D HN 0.000 nan 8.370 nan 0.000 0.683