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 2jqe_1_A DATA FIRST_RESID 311 DATA SEQUENCE MEKGTFTLKD IYKQIEAMNK MGPVRKIFEM LPFGLGLKVD NDVMEMTQEK DATA SEQUENCE MKKFRVIMDS MTEEELLNPK IIDSSRIRRI AIGSGTSPQE VKELLNYYKT DATA SEQUENCE MKNLMKKMKK NKLPI 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 311 M HA 0.000 nan 4.480 nan 0.000 0.227 311 M C 0.000 176.293 176.300 -0.012 0.000 1.140 311 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 311 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 312 E N 1.160 121.352 120.200 -0.013 0.000 2.160 312 E HA -0.063 4.626 4.350 0.566 0.000 0.195 312 E C -0.252 176.337 176.600 -0.017 0.000 0.991 312 E CA 1.320 57.713 56.400 -0.012 0.000 0.810 312 E CB 0.370 30.063 29.700 -0.012 0.000 0.742 312 E HN 0.272 nan 8.360 nan 0.000 0.466 313 K N -0.581 119.803 120.400 -0.027 0.000 2.156 313 K HA 0.326 4.985 4.320 0.566 0.000 0.271 313 K C -0.148 176.428 176.600 -0.041 0.000 0.995 313 K CA 0.049 56.311 56.287 -0.042 0.000 0.890 313 K CB 1.826 34.289 32.500 -0.062 0.000 1.073 313 K HN 0.057 nan 8.250 nan 0.000 0.454 314 G N 2.923 111.700 108.800 -0.040 0.000 4.959 314 G HA2 0.116 4.416 3.960 0.566 0.000 0.297 314 G HA3 0.116 4.416 3.960 0.566 0.000 0.297 314 G C -0.231 174.655 174.900 -0.023 0.000 1.351 314 G CA -0.473 44.615 45.100 -0.020 0.000 1.016 314 G HN 0.780 nan 8.290 nan 0.000 0.592 315 T N 0.976 115.467 114.554 -0.104 0.000 1.048 315 T HA -0.243 4.447 4.350 0.566 0.000 0.714 315 T C 0.136 174.793 174.700 -0.073 0.000 0.982 315 T CA 0.631 62.600 62.100 -0.219 0.000 3.779 315 T CB -0.980 67.846 68.868 -0.070 0.000 2.136 315 T HN 0.609 nan 8.240 nan 0.000 0.373 316 F N 2.829 122.805 119.950 0.043 0.000 2.417 316 F HA -0.228 4.637 4.527 0.563 0.000 0.225 316 F C 1.577 177.399 175.800 0.038 0.000 1.032 316 F CA 1.269 59.295 58.000 0.044 0.000 0.919 316 F CB -1.968 37.068 39.000 0.060 0.000 1.012 316 F HN 0.750 nan 8.300 nan 0.000 0.819 317 T N -1.371 113.266 114.554 0.138 0.000 2.560 317 T HA 0.224 4.914 4.350 0.566 0.000 0.354 317 T C 1.125 175.837 174.700 0.020 0.000 1.051 317 T CA -0.728 61.405 62.100 0.055 0.000 1.032 317 T CB 0.550 69.442 68.868 0.039 0.000 1.057 317 T HN 0.249 nan 8.240 nan 0.000 0.529 318 L N -0.196 120.984 121.223 -0.072 0.000 2.509 318 L HA 0.133 4.812 4.340 0.566 0.000 0.222 318 L C 2.426 179.169 176.870 -0.212 0.000 1.123 318 L CA 0.657 55.367 54.840 -0.217 0.000 0.856 318 L CB -0.490 41.401 42.059 -0.280 0.000 0.985 318 L HN 0.708 nan 8.230 nan 0.000 0.456 319 K N 0.255 120.679 120.400 0.040 0.000 2.280 319 K HA -0.179 4.480 4.320 0.566 0.000 0.202 319 K C 0.958 177.617 176.600 0.098 0.000 1.047 319 K CA 1.231 57.627 56.287 0.183 0.000 0.942 319 K CB 0.109 32.692 32.500 0.138 0.000 0.739 319 K HN 0.265 nan 8.250 nan 0.000 0.457 320 D N 0.268 120.688 120.400 0.033 0.000 2.317 320 D HA -0.030 4.950 4.640 0.566 0.000 0.211 320 D C 1.575 177.860 176.300 -0.024 0.000 0.966 320 D CA 0.671 54.691 54.000 0.034 0.000 0.876 320 D CB 0.173 41.017 40.800 0.074 0.000 0.927 320 D HN 0.326 nan 8.370 nan 0.000 0.519 321 I N -0.362 120.124 120.570 -0.140 0.000 2.494 321 I HA -0.185 4.325 4.170 0.566 0.000 0.250 321 I C 1.725 177.787 176.117 -0.090 0.000 1.112 321 I CA 0.490 61.682 61.300 -0.179 0.000 1.438 321 I CB -0.115 37.695 38.000 -0.317 0.000 1.111 321 I HN -0.079 nan 8.210 nan 0.000 0.431 322 Y N 1.729 122.138 120.300 0.182 0.000 2.224 322 Y HA -0.171 4.669 4.550 0.483 0.000 0.289 322 Y C 2.455 178.439 175.900 0.141 0.000 1.146 322 Y CA 0.952 59.188 58.100 0.227 0.000 1.182 322 Y CB -0.805 37.704 38.460 0.082 0.000 0.983 322 Y HN 0.037 nan 8.280 nan 0.000 0.524 323 K N 0.135 120.666 120.400 0.217 0.000 2.152 323 K HA -0.230 4.429 4.320 0.566 0.000 0.206 323 K C 1.932 178.581 176.600 0.082 0.000 1.048 323 K CA 1.584 57.947 56.287 0.127 0.000 0.933 323 K CB -0.303 32.250 32.500 0.089 0.000 0.721 323 K HN 0.485 nan 8.250 nan 0.000 0.447 324 Q N 0.250 120.082 119.800 0.054 0.000 2.291 324 Q HA -0.109 4.570 4.340 0.566 0.000 0.206 324 Q C 1.735 177.736 176.000 0.003 0.000 0.976 324 Q CA 0.755 56.562 55.803 0.007 0.000 0.875 324 Q CB 0.051 28.771 28.738 -0.031 0.000 0.927 324 Q HN 0.280 nan 8.270 nan 0.000 0.450 325 I N 0.454 121.048 120.570 0.040 0.000 3.059 325 I HA -0.138 4.372 4.170 0.566 0.000 0.270 325 I C 2.067 178.213 176.117 0.048 0.000 1.238 325 I CA 0.845 62.159 61.300 0.023 0.000 1.478 325 I CB -0.947 37.107 38.000 0.089 0.000 1.097 325 I HN 0.317 nan 8.210 nan 0.000 0.455 326 E N 1.859 122.098 120.200 0.065 0.000 2.284 326 E HA -0.255 4.434 4.350 0.566 0.000 0.200 326 E C 2.228 178.844 176.600 0.027 0.000 1.008 326 E CA 1.240 57.670 56.400 0.050 0.000 0.829 326 E CB 0.174 29.903 29.700 0.049 0.000 0.744 326 E HN 0.455 nan 8.360 nan 0.000 0.491 327 A N 0.599 123.428 122.820 0.015 0.000 1.958 327 A HA -0.178 4.482 4.320 0.566 0.000 0.221 327 A C 1.327 178.913 177.584 0.004 0.000 1.178 327 A CA 1.439 53.478 52.037 0.004 0.000 0.642 327 A CB -0.267 18.728 19.000 -0.008 0.000 0.816 327 A HN 0.278 nan 8.150 nan 0.000 0.453 328 M N -0.776 118.829 119.600 0.007 0.000 2.364 328 M HA 0.356 5.176 4.480 0.566 0.000 0.334 328 M C 0.451 176.761 176.300 0.017 0.000 1.107 328 M CA -0.286 55.019 55.300 0.008 0.000 0.988 328 M CB 1.788 34.391 32.600 0.004 0.000 1.673 328 M HN 0.587 nan 8.290 nan 0.000 0.441 329 N N 0.672 119.380 118.700 0.014 0.000 2.454 329 N HA -0.051 5.029 4.740 0.566 0.000 0.321 329 N C -0.581 174.935 175.510 0.010 0.000 0.690 329 N CA -0.141 52.919 53.050 0.017 0.000 0.556 329 N CB 0.215 38.712 38.487 0.017 0.000 2.430 329 N HN 0.647 nan 8.380 nan 0.000 1.189 330 K N 0.964 121.366 120.400 0.002 0.000 3.077 330 K HA -0.128 4.532 4.320 0.566 0.000 0.264 330 K C -0.684 175.908 176.600 -0.012 0.000 1.008 330 K CA 0.770 57.052 56.287 -0.008 0.000 0.740 330 K CB -1.205 31.294 32.500 -0.002 0.000 1.273 330 K HN 0.365 nan 8.250 nan 0.000 0.477 331 M N 0.830 120.424 119.600 -0.009 0.000 2.080 331 M HA 0.278 5.098 4.480 0.566 0.000 0.350 331 M C 0.781 177.070 176.300 -0.018 0.000 1.173 331 M CA 0.280 55.574 55.300 -0.010 0.000 1.052 331 M CB 1.097 33.696 32.600 -0.002 0.000 1.577 331 M HN 0.396 nan 8.290 nan 0.000 0.455 332 G N 5.638 114.421 108.800 -0.028 0.000 3.678 332 G HA2 0.173 4.473 3.960 0.566 0.000 0.235 332 G HA3 0.173 4.473 3.960 0.566 0.000 0.235 332 G C -2.679 172.192 174.900 -0.049 0.000 3.905 332 G CA -0.632 44.448 45.100 -0.033 0.000 0.513 332 G HN 0.507 nan 8.290 nan 0.000 0.266 333 P HA 0.246 nan 4.420 nan 0.000 0.237 333 P C 0.966 178.238 177.300 -0.046 0.000 1.788 333 P CA -0.333 62.731 63.100 -0.060 0.000 1.061 333 P CB 1.155 32.832 31.700 -0.038 0.000 1.967 334 V N 2.310 122.194 119.914 -0.050 0.000 2.239 334 V HA -0.007 4.453 4.120 0.566 0.000 0.236 334 V C 1.098 177.171 176.094 -0.034 0.000 1.040 334 V CA 1.575 63.854 62.300 -0.036 0.000 0.996 334 V CB -0.181 31.621 31.823 -0.035 0.000 0.640 334 V HN 0.314 nan 8.190 nan 0.000 0.456 335 R N 0.272 120.748 120.500 -0.041 0.000 2.698 335 R HA 0.280 4.960 4.340 0.566 0.000 0.275 335 R C -0.843 175.432 176.300 -0.042 0.000 1.001 335 R CA -0.892 55.190 56.100 -0.031 0.000 0.896 335 R CB 1.989 32.277 30.300 -0.019 0.000 1.218 335 R HN 0.015 nan 8.270 nan 0.000 0.462 336 K N 2.544 122.928 120.400 -0.026 0.000 3.619 336 K HA -0.163 4.497 4.320 0.566 0.000 0.275 336 K C 0.892 177.438 176.600 -0.090 0.000 0.993 336 K CA 0.221 56.495 56.287 -0.022 0.000 0.787 336 K CB -1.290 31.202 32.500 -0.014 0.000 1.431 336 K HN 0.606 nan 8.250 nan 0.000 0.451 337 I N -0.572 119.911 120.570 -0.146 0.000 2.194 337 I HA -0.198 4.311 4.170 0.566 0.000 0.246 337 I C 1.313 176.993 176.117 -0.727 0.000 1.093 337 I CA 1.661 62.686 61.300 -0.460 0.000 1.355 337 I CB -0.586 37.134 38.000 -0.468 0.000 1.046 337 I HN 0.179 nan 8.210 nan 0.000 0.413 338 F N 0.092 120.046 119.950 0.007 0.000 2.579 338 F HA 0.415 5.281 4.527 0.564 0.000 0.324 338 F C 0.638 176.443 175.800 0.009 0.000 1.058 338 F CA -0.937 57.068 58.000 0.008 0.000 0.944 338 F CB 0.990 39.995 39.000 0.009 0.000 1.245 338 F HN -0.189 nan 8.300 nan 0.000 0.477 339 E N 2.870 123.188 120.200 0.196 0.000 2.167 339 E HA 0.389 5.078 4.350 0.566 0.000 0.247 339 E C -0.512 176.150 176.600 0.103 0.000 0.961 339 E CA -0.520 55.946 56.400 0.110 0.000 0.797 339 E CB 1.178 30.921 29.700 0.071 0.000 1.182 339 E HN 0.727 nan 8.360 nan 0.000 0.437 340 M N 1.829 121.488 119.600 0.099 0.000 7.127 340 M HA -0.295 4.525 4.480 0.566 0.000 0.157 340 M C -1.766 174.572 176.300 0.063 0.000 0.623 340 M CA 0.611 55.955 55.300 0.073 0.000 1.296 340 M CB -0.029 32.606 32.600 0.059 0.000 0.547 340 M HN 0.486 nan 8.290 nan 0.000 0.190 341 L N 3.038 124.289 121.223 0.045 0.000 2.506 341 L HA 1.010 5.689 4.340 0.566 0.000 0.257 341 L C -2.570 174.315 176.870 0.025 0.000 0.964 341 L CA -1.369 53.478 54.840 0.012 0.000 0.836 341 L CB 1.214 43.252 42.059 -0.034 0.000 1.384 341 L HN 0.615 nan 8.230 nan 0.000 0.410 342 P HA 0.223 nan 4.420 nan 0.000 0.276 342 P C 0.242 177.490 177.300 -0.088 0.000 1.230 342 P CA -0.217 62.835 63.100 -0.081 0.000 0.776 342 P CB 0.536 32.135 31.700 -0.169 0.000 0.888 343 F N -0.173 119.765 119.950 -0.020 0.000 2.748 343 F HA 0.316 5.183 4.527 0.567 0.000 0.299 343 F C 1.135 176.923 175.800 -0.021 0.000 1.154 343 F CA -0.208 57.779 58.000 -0.022 0.000 1.446 343 F CB -0.605 38.385 39.000 -0.016 0.000 1.112 343 F HN 0.285 nan 8.300 nan 0.000 0.584 344 G N 3.169 111.488 108.800 -0.803 0.000 3.964 344 G HA2 0.452 4.752 3.960 0.566 0.000 0.289 344 G HA3 0.452 4.752 3.960 0.566 0.000 0.289 344 G C -0.245 174.502 174.900 -0.256 0.000 1.176 344 G CA -0.535 44.267 45.100 -0.497 0.000 1.553 344 G HN 0.214 nan 8.290 nan 0.000 0.588 345 L N 0.802 121.936 121.223 -0.147 0.000 2.452 345 L HA 0.478 5.157 4.340 0.566 0.000 0.267 345 L C 1.357 178.180 176.870 -0.079 0.000 1.188 345 L CA -0.141 54.636 54.840 -0.103 0.000 0.821 345 L CB 1.062 43.077 42.059 -0.074 0.000 1.102 345 L HN 0.403 nan 8.230 nan 0.000 0.470 346 G N 1.490 110.249 108.800 -0.067 0.000 3.414 346 G HA2 0.336 4.636 3.960 0.566 0.000 0.196 346 G HA3 0.336 4.636 3.960 0.566 0.000 0.196 346 G C 0.430 175.308 174.900 -0.036 0.000 1.486 346 G CA -0.578 44.492 45.100 -0.049 0.000 0.811 346 G HN 0.484 nan 8.290 nan 0.000 0.704 347 L N 1.171 122.376 121.223 -0.030 0.000 2.645 347 L HA 0.239 4.918 4.340 0.566 0.000 0.234 347 L C 2.356 179.212 176.870 -0.023 0.000 1.165 347 L CA 0.014 54.840 54.840 -0.023 0.000 0.944 347 L CB 0.081 42.129 42.059 -0.018 0.000 1.149 347 L HN 0.458 nan 8.230 nan 0.000 0.446 348 K N 0.663 121.045 120.400 -0.029 0.000 2.044 348 K HA -0.197 4.463 4.320 0.566 0.000 0.210 348 K C 1.272 177.859 176.600 -0.022 0.000 1.049 348 K CA 1.601 57.871 56.287 -0.027 0.000 0.927 348 K CB 0.409 32.885 32.500 -0.039 0.000 0.713 348 K HN 0.256 nan 8.250 nan 0.000 0.443 349 V N -1.536 118.363 119.914 -0.025 0.000 3.887 349 V HA -0.112 4.347 4.120 0.566 0.000 0.171 349 V C -0.775 175.308 176.094 -0.019 0.000 1.450 349 V CA 0.470 62.759 62.300 -0.019 0.000 1.106 349 V CB 0.441 32.250 31.823 -0.022 0.000 1.124 349 V HN 0.142 nan 8.190 nan 0.000 0.576 350 D N 2.688 123.072 120.400 -0.027 0.000 2.772 350 D HA -0.178 4.801 4.640 0.566 0.000 0.233 350 D C 0.436 176.725 176.300 -0.018 0.000 1.143 350 D CA 0.794 54.780 54.000 -0.023 0.000 0.700 350 D CB -1.512 39.277 40.800 -0.018 0.000 1.076 350 D HN 0.385 nan 8.370 nan 0.000 0.430 351 N N 1.635 120.323 118.700 -0.020 0.000 2.293 351 N HA 0.090 5.170 4.740 0.566 0.000 0.253 351 N C -0.177 175.327 175.510 -0.010 0.000 1.248 351 N CA 0.710 53.753 53.050 -0.012 0.000 0.845 351 N CB 0.626 39.106 38.487 -0.013 0.000 1.073 351 N HN 0.306 nan 8.380 nan 0.000 0.464 352 D N 1.123 121.520 120.400 -0.004 0.000 2.687 352 D HA 0.129 5.108 4.640 0.566 0.000 0.264 352 D C 0.886 177.187 176.300 0.000 0.000 1.091 352 D CA -0.709 53.290 54.000 -0.003 0.000 1.123 352 D CB -0.032 40.767 40.800 -0.002 0.000 1.407 352 D HN 0.259 nan 8.370 nan 0.000 0.591 353 V N -0.545 119.370 119.914 0.001 0.000 2.469 353 V HA -0.102 4.357 4.120 0.566 0.000 0.251 353 V C 0.644 176.740 176.094 0.004 0.000 1.064 353 V CA 1.540 63.842 62.300 0.003 0.000 1.066 353 V CB -0.223 31.601 31.823 0.002 0.000 0.667 353 V HN 0.388 nan 8.190 nan 0.000 0.461 354 M N 1.544 121.145 119.600 0.003 0.000 2.217 354 M HA 0.079 4.898 4.480 0.566 0.000 0.352 354 M C 0.186 176.489 176.300 0.005 0.000 1.376 354 M CA 0.475 55.778 55.300 0.004 0.000 1.107 354 M CB 0.221 32.823 32.600 0.004 0.000 1.723 354 M HN 0.103 nan 8.290 nan 0.000 0.461 355 E N 3.380 123.584 120.200 0.006 0.000 2.442 355 E HA 0.159 4.849 4.350 0.566 0.000 0.262 355 E C -0.666 175.940 176.600 0.009 0.000 1.004 355 E CA 0.514 56.919 56.400 0.008 0.000 0.928 355 E CB 0.711 30.416 29.700 0.008 0.000 0.937 355 E HN 0.560 nan 8.360 nan 0.000 0.446 356 M N 1.898 121.504 119.600 0.011 0.000 2.644 356 M HA 0.361 5.181 4.480 0.566 0.000 0.304 356 M C -0.238 176.072 176.300 0.016 0.000 1.215 356 M CA -0.663 54.644 55.300 0.012 0.000 0.871 356 M CB 2.284 34.890 32.600 0.010 0.000 1.740 356 M HN 0.580 nan 8.290 nan 0.000 0.464 357 T N -1.648 112.917 114.554 0.018 0.000 2.930 357 T HA 0.625 5.315 4.350 0.566 0.000 0.290 357 T C -0.195 174.519 174.700 0.024 0.000 1.052 357 T CA -0.682 61.433 62.100 0.024 0.000 1.017 357 T CB 2.604 71.487 68.868 0.026 0.000 1.137 357 T HN 0.333 nan 8.240 nan 0.000 0.511 358 Q N 0.791 120.607 119.800 0.028 0.000 1.683 358 Q HA 0.085 4.764 4.340 0.566 0.000 0.146 358 Q C -0.841 175.176 176.000 0.028 0.000 0.513 358 Q CA 0.171 55.989 55.803 0.025 0.000 0.826 358 Q CB 0.488 29.239 28.738 0.021 0.000 0.916 358 Q HN 0.765 nan 8.270 nan 0.000 0.218 359 E N 2.578 122.795 120.200 0.028 0.000 2.180 359 E HA 0.121 4.810 4.350 0.566 0.000 0.283 359 E C 0.463 177.089 176.600 0.043 0.000 1.061 359 E CA -0.014 56.402 56.400 0.027 0.000 0.861 359 E CB 0.873 30.586 29.700 0.023 0.000 1.056 359 E HN 0.158 nan 8.360 nan 0.000 0.407 360 K N 2.943 123.370 120.400 0.044 0.000 2.147 360 K HA -0.166 4.493 4.320 0.566 0.000 0.205 360 K C 2.163 178.834 176.600 0.118 0.000 1.049 360 K CA 1.374 57.712 56.287 0.086 0.000 0.936 360 K CB -0.089 32.453 32.500 0.071 0.000 0.722 360 K HN 0.621 nan 8.250 nan 0.000 0.446 361 M N 0.325 119.940 119.600 0.025 0.000 2.229 361 M HA -0.116 4.704 4.480 0.566 0.000 0.264 361 M C 2.035 178.406 176.300 0.118 0.000 1.063 361 M CA 1.665 56.971 55.300 0.011 0.000 1.114 361 M CB -0.456 32.097 32.600 -0.078 0.000 1.387 361 M HN -0.078 nan 8.290 nan 0.000 0.420 362 K N 1.470 121.921 120.400 0.084 0.000 2.032 362 K HA -0.127 4.532 4.320 0.566 0.000 0.209 362 K C 1.606 178.263 176.600 0.095 0.000 1.048 362 K CA 1.692 58.025 56.287 0.077 0.000 0.927 362 K CB 0.007 32.539 32.500 0.053 0.000 0.712 362 K HN 0.454 nan 8.250 nan 0.000 0.441 363 K N -0.570 119.895 120.400 0.108 0.000 2.444 363 K HA -0.021 4.639 4.320 0.566 0.000 0.193 363 K C 1.575 178.234 176.600 0.098 0.000 1.024 363 K CA 0.073 56.407 56.287 0.078 0.000 1.077 363 K CB 0.045 32.582 32.500 0.062 0.000 0.833 363 K HN 0.084 nan 8.250 nan 0.000 0.517 364 F N 2.045 121.997 119.950 0.004 0.000 2.084 364 F HA -0.109 4.435 4.527 0.029 0.000 0.296 364 F C 2.568 178.363 175.800 -0.009 0.000 1.111 364 F CA 1.388 59.402 58.000 0.024 0.000 1.224 364 F CB 0.040 39.076 39.000 0.061 0.000 0.991 364 F HN -0.126 nan 8.300 nan 0.000 0.471 365 R N 0.325 120.956 120.500 0.218 0.000 2.096 365 R HA -0.148 4.531 4.340 0.566 0.000 0.235 365 R C 1.917 178.199 176.300 -0.031 0.000 1.127 365 R CA 1.305 57.462 56.100 0.095 0.000 0.968 365 R CB -0.397 29.968 30.300 0.110 0.000 0.861 365 R HN 0.246 nan 8.270 nan 0.000 0.440 366 V N 1.797 121.693 119.914 -0.030 0.000 2.255 366 V HA -0.317 4.143 4.120 0.566 0.000 0.247 366 V C 2.172 178.189 176.094 -0.128 0.000 1.051 366 V CA 1.984 64.248 62.300 -0.060 0.000 1.018 366 V CB -0.453 31.347 31.823 -0.037 0.000 0.641 366 V HN 0.293 nan 8.190 nan 0.000 0.445 367 I N -0.356 120.094 120.570 -0.200 0.000 2.756 367 I HA -0.265 4.245 4.170 0.566 0.000 0.262 367 I C 2.450 178.333 176.117 -0.389 0.000 1.225 367 I CA 0.705 61.835 61.300 -0.284 0.000 1.472 367 I CB -0.210 37.576 38.000 -0.358 0.000 1.094 367 I HN 0.268 nan 8.210 nan 0.000 0.454 368 M N 1.470 120.819 119.600 -0.418 0.000 2.159 368 M HA -0.234 4.586 4.480 0.566 0.000 0.263 368 M C 1.679 177.852 176.300 -0.212 0.000 1.063 368 M CA 2.259 57.303 55.300 -0.426 0.000 1.110 368 M CB -0.203 32.271 32.600 -0.209 0.000 1.374 368 M HN 0.312 nan 8.290 nan 0.000 0.411 369 D N -1.068 119.249 120.400 -0.140 0.000 2.348 369 D HA 0.008 4.988 4.640 0.566 0.000 0.211 369 D C 1.371 177.616 176.300 -0.092 0.000 0.998 369 D CA 0.571 54.520 54.000 -0.086 0.000 0.873 369 D CB -0.173 40.595 40.800 -0.054 0.000 0.925 369 D HN 0.220 nan 8.370 nan 0.000 0.524 370 S N 0.200 115.827 115.700 -0.123 0.000 2.354 370 S HA 0.082 4.892 4.470 0.566 0.000 0.200 370 S C 1.077 175.613 174.600 -0.107 0.000 1.055 370 S CA 0.006 58.142 58.200 -0.106 0.000 1.077 370 S CB -0.324 62.803 63.200 -0.122 0.000 0.992 370 S HN 0.199 nan 8.310 nan 0.000 0.423 371 M N 1.883 121.399 119.600 -0.140 0.000 2.148 371 M HA -0.072 4.748 4.480 0.566 0.000 0.312 371 M C -0.241 176.009 176.300 -0.084 0.000 0.932 371 M CA 0.572 55.802 55.300 -0.118 0.000 0.978 371 M CB -0.159 32.341 32.600 -0.167 0.000 1.454 371 M HN 0.316 nan 8.290 nan 0.000 0.431 372 T N 2.664 117.184 114.554 -0.058 0.000 2.806 372 T HA 0.140 4.830 4.350 0.566 0.000 0.290 372 T C 0.871 175.557 174.700 -0.024 0.000 0.966 372 T CA -0.018 62.060 62.100 -0.037 0.000 1.060 372 T CB 0.926 69.777 68.868 -0.028 0.000 0.927 372 T HN 0.490 nan 8.240 nan 0.000 0.485 373 E N 2.635 122.827 120.200 -0.014 0.000 2.114 373 E HA -0.231 4.459 4.350 0.566 0.000 0.199 373 E C 1.396 178.000 176.600 0.006 0.000 1.008 373 E CA 1.253 57.657 56.400 0.006 0.000 0.810 373 E CB 0.162 29.868 29.700 0.010 0.000 0.739 373 E HN 0.712 nan 8.360 nan 0.000 0.456 374 E N 0.929 121.129 120.200 -0.001 0.000 2.130 374 E HA -0.285 4.404 4.350 0.566 0.000 0.196 374 E C 2.135 178.733 176.600 -0.003 0.000 0.998 374 E CA 1.519 57.918 56.400 -0.002 0.000 0.806 374 E CB -0.004 29.693 29.700 -0.005 0.000 0.738 374 E HN 0.355 nan 8.360 nan 0.000 0.459 375 E N 0.543 120.739 120.200 -0.008 0.000 2.072 375 E HA -0.208 4.482 4.350 0.566 0.000 0.191 375 E C 2.277 178.875 176.600 -0.003 0.000 0.985 375 E CA 1.067 57.461 56.400 -0.010 0.000 0.801 375 E CB -0.289 29.397 29.700 -0.022 0.000 0.750 375 E HN 0.344 nan 8.360 nan 0.000 0.452 376 L N 0.617 121.846 121.223 0.010 0.000 2.079 376 L HA -0.181 4.499 4.340 0.566 0.000 0.210 376 L C 2.723 179.601 176.870 0.014 0.000 1.081 376 L CA 0.611 55.472 54.840 0.035 0.000 0.752 376 L CB -0.496 41.611 42.059 0.080 0.000 0.896 376 L HN 0.319 nan 8.230 nan 0.000 0.433 377 L N -0.353 120.877 121.223 0.011 0.000 2.083 377 L HA -0.123 4.557 4.340 0.566 0.000 0.209 377 L C 0.714 177.581 176.870 -0.005 0.000 1.083 377 L CA 1.552 56.394 54.840 0.003 0.000 0.752 377 L CB -0.738 41.324 42.059 0.004 0.000 0.899 377 L HN 0.425 nan 8.230 nan 0.000 0.433 378 N N 0.445 119.141 118.700 -0.005 0.000 2.776 378 N HA 0.156 5.236 4.740 0.566 0.000 0.245 378 N C -1.801 173.704 175.510 -0.009 0.000 1.121 378 N CA -0.938 52.108 53.050 -0.007 0.000 0.852 378 N CB 1.875 40.359 38.487 -0.005 0.000 1.142 378 N HN 0.072 nan 8.380 nan 0.000 0.514 379 P HA -0.106 nan 4.420 nan 0.000 0.217 379 P C 1.101 178.398 177.300 -0.006 0.000 1.151 379 P CA 0.932 64.021 63.100 -0.018 0.000 0.828 379 P CB 0.484 32.159 31.700 -0.041 0.000 0.788 380 K N 0.138 120.538 120.400 -0.000 0.000 2.286 380 K HA -0.055 4.605 4.320 0.566 0.000 0.203 380 K C 1.697 178.299 176.600 0.003 0.000 1.045 380 K CA 0.727 57.017 56.287 0.006 0.000 0.935 380 K CB -0.822 31.682 32.500 0.008 0.000 0.737 380 K HN 0.364 nan 8.250 nan 0.000 0.460 381 I N 2.397 122.966 120.570 -0.001 0.000 3.699 381 I HA -0.044 4.465 4.170 0.566 0.000 0.306 381 I C -0.017 176.097 176.117 -0.004 0.000 1.320 381 I CA -0.316 60.983 61.300 -0.003 0.000 1.220 381 I CB -0.371 37.626 38.000 -0.005 0.000 1.075 381 I HN -0.140 nan 8.210 nan 0.000 0.437 382 I N 2.409 122.978 120.570 -0.002 0.000 3.076 382 I HA -0.149 4.361 4.170 0.566 0.000 0.287 382 I C 0.632 176.747 176.117 -0.005 0.000 1.204 382 I CA 0.834 62.132 61.300 -0.003 0.000 1.370 382 I CB -1.012 36.989 38.000 0.003 0.000 1.444 382 I HN 0.190 nan 8.210 nan 0.000 0.549 383 D N 4.957 125.352 120.400 -0.009 0.000 2.380 383 D HA 0.084 5.064 4.640 0.566 0.000 0.230 383 D C 1.362 177.656 176.300 -0.010 0.000 1.154 383 D CA -0.111 53.884 54.000 -0.009 0.000 0.859 383 D CB 1.091 41.885 40.800 -0.011 0.000 1.045 383 D HN 0.551 nan 8.370 nan 0.000 0.495 384 S N 2.154 117.850 115.700 -0.007 0.000 2.383 384 S HA -0.217 4.592 4.470 0.566 0.000 0.229 384 S C 1.891 176.486 174.600 -0.009 0.000 1.030 384 S CA 1.411 59.607 58.200 -0.007 0.000 1.002 384 S CB -0.137 63.061 63.200 -0.003 0.000 0.829 384 S HN 0.330 nan 8.310 nan 0.000 0.467 385 S N 1.445 117.140 115.700 -0.009 0.000 2.357 385 S HA 0.004 4.814 4.470 0.566 0.000 0.221 385 S C 2.125 176.716 174.600 -0.014 0.000 1.031 385 S CA 0.891 59.085 58.200 -0.010 0.000 0.982 385 S CB -0.483 62.712 63.200 -0.009 0.000 0.853 385 S HN 0.649 nan 8.310 nan 0.000 0.458 386 R N 0.087 120.577 120.500 -0.016 0.000 2.073 386 R HA -0.077 4.602 4.340 0.566 0.000 0.234 386 R C 2.241 178.525 176.300 -0.027 0.000 1.134 386 R CA 1.788 57.876 56.100 -0.021 0.000 0.952 386 R CB -0.535 29.753 30.300 -0.021 0.000 0.850 386 R HN 0.497 nan 8.270 nan 0.000 0.433 387 I N 1.222 121.775 120.570 -0.027 0.000 2.394 387 I HA -0.226 4.284 4.170 0.566 0.000 0.251 387 I C 2.430 178.528 176.117 -0.031 0.000 1.136 387 I CA 1.224 62.503 61.300 -0.035 0.000 1.425 387 I CB -0.322 37.660 38.000 -0.031 0.000 1.079 387 I HN 0.143 nan 8.210 nan 0.000 0.425 388 R N 0.476 120.962 120.500 -0.023 0.000 2.103 388 R HA -0.260 4.419 4.340 0.566 0.000 0.234 388 R C 2.631 178.917 176.300 -0.023 0.000 1.132 388 R CA 2.213 58.301 56.100 -0.020 0.000 0.925 388 R CB -0.512 29.780 30.300 -0.014 0.000 0.842 388 R HN 0.308 nan 8.270 nan 0.000 0.430 389 R N 0.204 120.691 120.500 -0.022 0.000 2.091 389 R HA -0.161 4.519 4.340 0.566 0.000 0.238 389 R C 2.355 178.636 176.300 -0.031 0.000 1.136 389 R CA 1.927 58.013 56.100 -0.023 0.000 0.959 389 R CB -0.377 29.910 30.300 -0.021 0.000 0.856 389 R HN 0.327 nan 8.270 nan 0.000 0.437 390 I N 0.816 121.364 120.570 -0.038 0.000 2.163 390 I HA -0.282 4.227 4.170 0.566 0.000 0.243 390 I C 2.504 178.589 176.117 -0.054 0.000 1.085 390 I CA 1.581 62.850 61.300 -0.051 0.000 1.347 390 I CB -0.295 37.669 38.000 -0.061 0.000 1.044 390 I HN 0.312 nan 8.210 nan 0.000 0.408 391 A N 0.714 123.504 122.820 -0.049 0.000 1.917 391 A HA -0.227 4.433 4.320 0.566 0.000 0.219 391 A C 2.214 179.776 177.584 -0.037 0.000 1.182 391 A CA 1.679 53.688 52.037 -0.046 0.000 0.633 391 A CB -0.786 18.194 19.000 -0.034 0.000 0.819 391 A HN 0.372 nan 8.150 nan 0.000 0.448 392 I N -0.044 120.508 120.570 -0.030 0.000 2.226 392 I HA -0.203 4.307 4.170 0.566 0.000 0.245 392 I C 2.676 178.777 176.117 -0.027 0.000 1.100 392 I CA 1.523 62.809 61.300 -0.024 0.000 1.374 392 I CB -2.057 35.931 38.000 -0.020 0.000 1.057 392 I HN 0.356 nan 8.210 nan 0.000 0.413 393 G N 0.752 109.533 108.800 -0.033 0.000 2.422 393 G HA2 -0.243 4.057 3.960 0.566 0.000 0.218 393 G HA3 -0.243 4.057 3.960 0.566 0.000 0.218 393 G C 1.772 176.648 174.900 -0.040 0.000 1.146 393 G CA 1.243 46.322 45.100 -0.035 0.000 0.769 393 G HN 0.541 nan 8.290 nan 0.000 0.547 394 S N -0.726 114.944 115.700 -0.050 0.000 2.436 394 S HA 0.328 5.138 4.470 0.566 0.000 0.228 394 S C 2.024 176.603 174.600 -0.035 0.000 1.014 394 S CA 1.125 59.293 58.200 -0.054 0.000 0.950 394 S CB -0.080 63.073 63.200 -0.079 0.000 0.784 394 S HN 1.586 nan 8.310 nan 0.000 0.504 395 G N 1.819 110.602 108.800 -0.029 0.000 2.195 395 G HA2 -0.273 4.027 3.960 0.566 0.000 0.246 395 G HA3 -0.273 4.027 3.960 0.566 0.000 0.246 395 G C 0.650 175.541 174.900 -0.015 0.000 0.984 395 G CA 0.657 45.747 45.100 -0.018 0.000 0.633 395 G HN 0.710 nan 8.290 nan 0.000 0.525 396 T N -0.884 113.657 114.554 -0.022 0.000 3.028 396 T HA 0.607 5.297 4.350 0.566 0.000 0.181 396 T C 0.578 175.269 174.700 -0.015 0.000 0.687 396 T CA 0.757 62.848 62.100 -0.015 0.000 2.364 396 T CB 0.566 69.420 68.868 -0.023 0.000 2.516 396 T HN 0.569 nan 8.240 nan 0.000 0.365 397 S N 0.519 116.208 115.700 -0.019 0.000 2.645 397 S HA 0.319 5.129 4.470 0.566 0.000 0.268 397 S C -2.412 172.177 174.600 -0.017 0.000 1.110 397 S CA -0.804 57.387 58.200 -0.015 0.000 0.823 397 S CB 1.537 64.734 63.200 -0.005 0.000 1.091 397 S HN 0.243 nan 8.310 nan 0.000 0.466 398 P HA -0.124 nan 4.420 nan 0.000 0.217 398 P C 1.021 178.320 177.300 -0.002 0.000 1.150 398 P CA 1.323 64.415 63.100 -0.012 0.000 0.832 398 P CB 0.083 31.778 31.700 -0.009 0.000 0.787 399 Q N 0.267 120.070 119.800 0.005 0.000 2.112 399 Q HA -0.195 4.485 4.340 0.566 0.000 0.206 399 Q C 2.201 178.215 176.000 0.023 0.000 0.987 399 Q CA 1.492 57.305 55.803 0.016 0.000 0.858 399 Q CB -0.448 28.299 28.738 0.016 0.000 0.905 399 Q HN 0.476 nan 8.270 nan 0.000 0.420 400 E N 0.054 120.264 120.200 0.017 0.000 2.204 400 E HA -0.137 4.553 4.350 0.566 0.000 0.194 400 E C 1.691 178.301 176.600 0.017 0.000 0.989 400 E CA 0.455 56.870 56.400 0.025 0.000 0.824 400 E CB 0.248 29.957 29.700 0.015 0.000 0.756 400 E HN 0.239 nan 8.360 nan 0.000 0.477 401 V N 1.199 121.110 119.914 -0.006 0.000 2.649 401 V HA -0.168 4.292 4.120 0.566 0.000 0.248 401 V C 2.069 178.175 176.094 0.019 0.000 1.054 401 V CA 1.380 63.669 62.300 -0.019 0.000 1.073 401 V CB -0.262 31.533 31.823 -0.046 0.000 0.699 401 V HN -0.016 nan 8.190 nan 0.000 0.463 402 K N 1.549 121.965 120.400 0.026 0.000 2.057 402 K HA -0.160 4.500 4.320 0.566 0.000 0.207 402 K C 1.942 178.585 176.600 0.072 0.000 1.049 402 K CA 1.440 57.752 56.287 0.042 0.000 0.931 402 K CB 0.044 32.564 32.500 0.034 0.000 0.714 402 K HN 0.318 nan 8.250 nan 0.000 0.440 403 E N -0.041 120.208 120.200 0.082 0.000 2.077 403 E HA -0.189 4.500 4.350 0.566 0.000 0.193 403 E C 1.942 178.649 176.600 0.178 0.000 0.989 403 E CA 1.125 57.597 56.400 0.121 0.000 0.800 403 E CB -0.234 29.536 29.700 0.115 0.000 0.746 403 E HN 0.182 nan 8.360 nan 0.000 0.452 404 L N 1.164 122.482 121.223 0.158 0.000 2.043 404 L HA -0.226 4.454 4.340 0.566 0.000 0.212 404 L C 2.105 179.114 176.870 0.232 0.000 1.075 404 L CA 1.527 56.486 54.840 0.200 0.000 0.752 404 L CB -0.311 41.795 42.059 0.077 0.000 0.891 404 L HN 0.171 nan 8.230 nan 0.000 0.432 405 L N -0.238 121.076 121.223 0.153 0.000 2.093 405 L HA -0.215 4.465 4.340 0.566 0.000 0.208 405 L C 2.366 179.363 176.870 0.210 0.000 1.085 405 L CA 1.720 56.647 54.840 0.145 0.000 0.755 405 L CB -1.555 40.552 42.059 0.080 0.000 0.904 405 L HN 0.560 nan 8.230 nan 0.000 0.435 406 N N -0.659 118.149 118.700 0.179 0.000 2.334 406 N HA -0.285 4.795 4.740 0.566 0.000 0.187 406 N C 1.932 177.563 175.510 0.202 0.000 1.016 406 N CA 1.020 54.164 53.050 0.157 0.000 0.879 406 N CB 0.002 38.563 38.487 0.123 0.000 0.965 406 N HN 0.335 nan 8.380 nan 0.000 0.438 407 Y N 0.624 121.023 120.300 0.166 0.000 2.097 407 Y HA -0.256 4.684 4.550 0.649 0.000 0.282 407 Y C 1.781 177.804 175.900 0.205 0.000 1.152 407 Y CA 1.707 59.916 58.100 0.182 0.000 1.136 407 Y CB -0.679 37.930 38.460 0.248 0.000 0.975 407 Y HN 0.049 nan 8.280 nan 0.000 0.498 408 Y N 1.088 121.513 120.300 0.207 0.000 2.384 408 Y HA -0.239 4.636 4.550 0.543 0.000 0.289 408 Y C 2.500 178.400 175.900 0.000 0.000 1.152 408 Y CA 1.559 59.712 58.100 0.089 0.000 1.258 408 Y CB -0.571 37.964 38.460 0.125 0.000 0.979 408 Y HN 0.180 nan 8.280 nan 0.000 0.549 409 K N -0.255 120.215 120.400 0.117 0.000 2.020 409 K HA -0.212 4.447 4.320 0.566 0.000 0.212 409 K C 1.657 178.221 176.600 -0.061 0.000 1.050 409 K CA 2.047 58.353 56.287 0.031 0.000 0.929 409 K CB -0.251 32.269 32.500 0.034 0.000 0.714 409 K HN 0.295 nan 8.250 nan 0.000 0.443 410 T N 1.740 116.209 114.554 -0.142 0.000 2.721 410 T HA -0.286 4.403 4.350 0.566 0.000 0.268 410 T C 1.723 176.287 174.700 -0.227 0.000 1.038 410 T CA 1.786 63.751 62.100 -0.226 0.000 1.145 410 T CB -0.132 68.479 68.868 -0.427 0.000 0.858 410 T HN 0.288 nan 8.240 nan 0.000 0.459 411 M N 1.565 121.000 119.600 -0.274 0.000 2.144 411 M HA -0.175 4.644 4.480 0.566 0.000 0.260 411 M C 1.850 178.064 176.300 -0.143 0.000 1.067 411 M CA 1.600 56.739 55.300 -0.269 0.000 1.095 411 M CB -0.050 32.313 32.600 -0.395 0.000 1.365 411 M HN 0.003 nan 8.290 nan 0.000 0.406 412 K N -0.115 120.231 120.400 -0.089 0.000 2.160 412 K HA -0.215 4.445 4.320 0.566 0.000 0.206 412 K C 1.737 178.302 176.600 -0.058 0.000 1.047 412 K CA 1.502 57.759 56.287 -0.049 0.000 0.930 412 K CB -0.625 31.860 32.500 -0.024 0.000 0.720 412 K HN 0.551 nan 8.250 nan 0.000 0.450 413 N N 1.521 120.174 118.700 -0.078 0.000 2.192 413 N HA -0.202 4.877 4.740 0.566 0.000 0.188 413 N C 1.869 177.339 175.510 -0.067 0.000 1.013 413 N CA 0.769 53.777 53.050 -0.071 0.000 0.863 413 N CB -0.036 38.396 38.487 -0.091 0.000 0.990 413 N HN 0.089 nan 8.380 nan 0.000 0.430 414 L N 1.527 122.702 121.223 -0.081 0.000 2.089 414 L HA -0.163 4.516 4.340 0.566 0.000 0.213 414 L C 2.325 179.169 176.870 -0.044 0.000 1.079 414 L CA 1.437 56.237 54.840 -0.066 0.000 0.758 414 L CB -0.442 41.571 42.059 -0.076 0.000 0.891 414 L HN 0.236 nan 8.230 nan 0.000 0.433 415 M N -1.119 118.458 119.600 -0.038 0.000 2.260 415 M HA -0.282 4.537 4.480 0.566 0.000 0.261 415 M C 2.047 178.334 176.300 -0.023 0.000 1.066 415 M CA 1.579 56.864 55.300 -0.025 0.000 1.082 415 M CB -0.486 32.102 32.600 -0.021 0.000 1.388 415 M HN 0.256 nan 8.290 nan 0.000 0.419 416 K N -0.015 120.368 120.400 -0.028 0.000 2.152 416 K HA -0.144 4.515 4.320 0.566 0.000 0.206 416 K C 1.866 178.454 176.600 -0.021 0.000 1.048 416 K CA 0.931 57.203 56.287 -0.024 0.000 0.933 416 K CB -0.003 32.480 32.500 -0.029 0.000 0.721 416 K HN 0.279 nan 8.250 nan 0.000 0.447 417 K N -0.004 120.382 120.400 -0.024 0.000 2.287 417 K HA 0.134 4.794 4.320 0.566 0.000 0.199 417 K C 0.889 177.480 176.600 -0.015 0.000 1.061 417 K CA -0.064 56.211 56.287 -0.019 0.000 0.976 417 K CB 0.004 32.490 32.500 -0.023 0.000 0.898 417 K HN 0.076 nan 8.250 nan 0.000 0.492 418 M N 2.619 122.209 119.600 -0.016 0.000 2.200 418 M HA -0.313 4.507 4.480 0.566 0.000 0.178 418 M C 0.981 177.277 176.300 -0.006 0.000 0.775 418 M CA 0.531 55.825 55.300 -0.011 0.000 0.472 418 M CB -0.259 32.335 32.600 -0.009 0.000 1.042 418 M HN 0.104 nan 8.290 nan 0.000 0.896 419 K N 2.037 122.434 120.400 -0.005 0.000 1.987 419 K HA -0.245 4.415 4.320 0.566 0.000 0.216 419 K C 1.159 177.760 176.600 0.000 0.000 1.051 419 K CA 2.424 58.710 56.287 -0.002 0.000 0.942 419 K CB 0.040 32.540 32.500 -0.001 0.000 0.722 419 K HN 0.670 nan 8.250 nan 0.000 0.444 420 K N -1.197 119.205 120.400 0.003 0.000 1.888 420 K HA -0.360 4.300 4.320 0.566 0.000 0.114 420 K C 0.917 177.519 176.600 0.004 0.000 1.252 420 K CA 2.309 58.598 56.287 0.005 0.000 0.446 420 K CB -1.144 31.358 32.500 0.003 0.000 0.566 420 K HN 0.531 nan 8.250 nan 0.000 0.937 421 N N -0.085 118.617 118.700 0.003 0.000 2.268 421 N HA 0.018 5.097 4.740 0.566 0.000 0.256 421 N C -0.747 174.763 175.510 0.001 0.000 1.090 421 N CA 0.693 53.745 53.050 0.002 0.000 0.806 421 N CB 0.813 39.302 38.487 0.003 0.000 1.644 421 N HN 0.481 nan 8.380 nan 0.000 0.544 422 K N 0.550 120.950 120.400 0.001 0.000 3.069 422 K HA -0.165 4.495 4.320 0.566 0.000 0.267 422 K C -0.839 175.761 176.600 0.000 0.000 1.082 422 K CA 0.584 56.872 56.287 0.000 0.000 0.782 422 K CB -1.413 31.087 32.500 -0.000 0.000 1.230 422 K HN 0.355 nan 8.250 nan 0.000 0.488 423 L N -0.357 120.867 121.223 0.001 0.000 2.409 423 L HA 0.162 4.841 4.340 0.566 0.000 0.262 423 L C -1.733 175.137 176.870 0.001 0.000 1.346 423 L CA -1.001 53.840 54.840 0.001 0.000 0.848 423 L CB 1.227 43.287 42.059 0.001 0.000 1.006 423 L HN -0.155 nan 8.230 nan 0.000 0.505 424 P HA 0.009 nan 4.420 nan 0.000 0.219 424 P C 0.260 177.560 177.300 0.001 0.000 1.150 424 P CA 1.009 64.110 63.100 0.001 0.000 0.814 424 P CB 0.357 32.057 31.700 0.001 0.000 0.787 425 I N 0.000 120.570 120.570 0.001 0.000 2.984 425 I HA 0.000 4.510 4.170 0.566 0.000 0.288 425 I CA 0.000 61.300 61.300 0.001 0.000 1.566 425 I CB 0.000 38.000 38.000 0.000 0.000 1.214 425 I HN 0.000 nan 8.210 nan 0.000 0.494