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 3hlv_1_B DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLX XXXXSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKCKNV VPLSDLLLEM LDAHR 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.491 175.510 -0.032 0.000 1.280 304 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 304 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 305 S N -0.310 115.384 115.700 -0.010 0.000 2.631 305 S HA 0.148 4.640 4.470 0.037 0.000 0.248 305 S C 0.976 175.585 174.600 0.015 0.000 0.949 305 S CA -0.371 57.836 58.200 0.011 0.000 1.470 305 S CB 0.077 63.281 63.200 0.007 0.000 1.248 305 S HN 0.506 nan 8.310 nan 0.000 0.662 306 L N 2.256 123.485 121.223 0.009 0.000 2.010 306 L HA -0.236 4.126 4.340 0.037 0.000 0.219 306 L C 2.382 179.261 176.870 0.015 0.000 1.077 306 L CA 2.653 57.499 54.840 0.009 0.000 0.773 306 L CB -1.046 41.016 42.059 0.006 0.000 0.892 306 L HN 0.458 nan 8.230 nan 0.000 0.436 307 A N -0.684 122.153 122.820 0.029 0.000 1.877 307 A HA -0.204 4.138 4.320 0.037 0.000 0.216 307 A C 2.015 179.614 177.584 0.025 0.000 1.186 307 A CA 1.427 53.482 52.037 0.030 0.000 0.620 307 A CB -0.629 18.404 19.000 0.055 0.000 0.822 307 A HN 0.434 nan 8.150 nan 0.000 0.443 308 L N 0.780 122.026 121.223 0.039 0.000 2.141 308 L HA -0.058 4.304 4.340 0.037 0.000 0.209 308 L C 2.173 179.053 176.870 0.017 0.000 1.094 308 L CA 2.089 56.949 54.840 0.034 0.000 0.763 308 L CB -0.923 41.165 42.059 0.049 0.000 0.908 308 L HN 0.539 nan 8.230 nan 0.000 0.437 309 S N -1.199 114.508 115.700 0.012 0.000 2.815 309 S HA 0.269 4.761 4.470 0.037 0.000 0.254 309 S C 0.184 174.783 174.600 -0.002 0.000 1.197 309 S CA -0.382 57.822 58.200 0.005 0.000 1.216 309 S CB -0.767 62.436 63.200 0.005 0.000 0.871 309 S HN 0.126 nan 8.310 nan 0.000 0.473 310 L N 1.623 122.842 121.223 -0.007 0.000 2.331 310 L HA 0.475 4.837 4.340 0.037 0.000 0.275 310 L C 0.475 177.326 176.870 -0.032 0.000 1.022 310 L CA -0.234 54.595 54.840 -0.019 0.000 0.812 310 L CB 1.863 43.910 42.059 -0.021 0.000 1.257 310 L HN 0.200 nan 8.230 nan 0.000 0.435 311 T N 1.359 115.887 114.554 -0.043 0.000 2.828 311 T HA 0.167 4.539 4.350 0.037 0.000 0.290 311 T C 1.228 175.859 174.700 -0.115 0.000 1.019 311 T CA 0.095 62.152 62.100 -0.071 0.000 1.031 311 T CB 1.388 70.216 68.868 -0.067 0.000 1.001 311 T HN 0.737 nan 8.240 nan 0.000 0.531 312 A N 1.047 123.743 122.820 -0.207 0.000 1.883 312 A HA -0.141 4.201 4.320 0.037 0.000 0.217 312 A C 2.031 179.477 177.584 -0.231 0.000 1.186 312 A CA 1.634 53.495 52.037 -0.292 0.000 0.624 312 A CB -0.573 18.007 19.000 -0.699 0.000 0.822 312 A HN 0.841 nan 8.150 nan 0.000 0.444 313 D N -0.980 119.283 120.400 -0.228 0.000 2.194 313 D HA -0.081 4.581 4.640 0.037 0.000 0.204 313 D C 2.170 178.428 176.300 -0.069 0.000 0.964 313 D CA 1.001 54.927 54.000 -0.124 0.000 0.846 313 D CB -0.233 40.515 40.800 -0.086 0.000 0.962 313 D HN 0.597 nan 8.370 nan 0.000 0.490 314 Q N -0.165 119.597 119.800 -0.065 0.000 2.170 314 Q HA -0.152 4.210 4.340 0.037 0.000 0.203 314 Q C 1.994 177.971 176.000 -0.040 0.000 0.976 314 Q CA 0.974 56.753 55.803 -0.040 0.000 0.858 314 Q CB -0.008 28.710 28.738 -0.033 0.000 0.907 314 Q HN 0.166 nan 8.270 nan 0.000 0.433 315 M N -0.160 119.407 119.600 -0.056 0.000 2.066 315 M HA -0.142 4.360 4.480 0.037 0.000 0.259 315 M C 2.041 178.317 176.300 -0.041 0.000 1.074 315 M CA 1.420 56.690 55.300 -0.050 0.000 1.114 315 M CB -0.579 31.984 32.600 -0.062 0.000 1.306 315 M HN 0.092 nan 8.290 nan 0.000 0.411 316 V N -0.527 119.360 119.914 -0.045 0.000 2.594 316 V HA -0.214 3.928 4.120 0.037 0.000 0.253 316 V C 2.347 178.434 176.094 -0.011 0.000 1.069 316 V CA 2.244 64.527 62.300 -0.028 0.000 1.082 316 V CB -0.620 31.186 31.823 -0.027 0.000 0.680 316 V HN 0.770 nan 8.190 nan 0.000 0.469 317 S N -0.069 115.624 115.700 -0.013 0.000 2.343 317 S HA -0.175 4.317 4.470 0.037 0.000 0.219 317 S C 2.223 176.826 174.600 0.007 0.000 1.033 317 S CA 1.852 60.052 58.200 0.000 0.000 1.014 317 S CB -0.581 62.617 63.200 -0.004 0.000 0.915 317 S HN 0.851 nan 8.310 nan 0.000 0.435 318 A N 1.606 124.425 122.820 -0.003 0.000 1.917 318 A HA -0.073 4.269 4.320 0.037 0.000 0.219 318 A C 2.132 179.719 177.584 0.005 0.000 1.182 318 A CA 1.696 53.731 52.037 -0.003 0.000 0.633 318 A CB -0.854 18.135 19.000 -0.018 0.000 0.819 318 A HN 0.532 nan 8.150 nan 0.000 0.448 319 L N -1.302 119.925 121.223 0.005 0.000 2.093 319 L HA -0.064 4.298 4.340 0.037 0.000 0.208 319 L C 2.368 179.287 176.870 0.081 0.000 1.085 319 L CA 1.231 56.092 54.840 0.036 0.000 0.755 319 L CB -1.412 40.656 42.059 0.015 0.000 0.904 319 L HN 0.274 nan 8.230 nan 0.000 0.435 320 L N -0.537 120.719 121.223 0.054 0.000 2.083 320 L HA -0.186 4.176 4.340 0.037 0.000 0.209 320 L C 2.033 178.951 176.870 0.079 0.000 1.083 320 L CA 1.653 56.531 54.840 0.063 0.000 0.752 320 L CB -0.691 41.394 42.059 0.043 0.000 0.899 320 L HN 0.295 nan 8.230 nan 0.000 0.433 321 D N -1.621 118.821 120.400 0.071 0.000 2.360 321 D HA 0.137 4.799 4.640 0.037 0.000 0.210 321 D C 1.897 178.255 176.300 0.097 0.000 1.047 321 D CA 0.782 54.826 54.000 0.072 0.000 0.854 321 D CB 0.623 41.454 40.800 0.051 0.000 0.936 321 D HN 0.271 nan 8.370 nan 0.000 0.514 322 A N 0.658 123.551 122.820 0.122 0.000 2.167 322 A HA -0.055 4.287 4.320 0.037 0.000 0.214 322 A C 1.046 178.819 177.584 0.316 0.000 1.151 322 A CA 0.299 52.444 52.037 0.180 0.000 0.735 322 A CB 0.041 19.109 19.000 0.113 0.000 0.802 322 A HN -0.052 nan 8.150 nan 0.000 0.467 323 E N 1.463 121.806 120.200 0.237 0.000 2.608 323 E HA 0.047 4.419 4.350 0.037 0.000 0.259 323 E C -2.138 174.536 176.600 0.123 0.000 0.951 323 E CA -0.863 55.635 56.400 0.164 0.000 0.945 323 E CB 0.259 30.023 29.700 0.108 0.000 0.916 323 E HN 0.352 nan 8.360 nan 0.000 0.477 324 P HA 0.271 nan 4.420 nan 0.000 0.276 324 P C -2.419 174.862 177.300 -0.032 0.000 1.252 324 P CA -1.322 61.797 63.100 0.032 0.000 0.802 324 P CB -0.152 31.548 31.700 0.000 0.000 1.035 325 P HA 0.297 nan 4.420 nan 0.000 0.282 325 P C -0.467 176.767 177.300 -0.110 0.000 1.249 325 P CA -0.380 62.654 63.100 -0.111 0.000 0.806 325 P CB 0.564 32.160 31.700 -0.173 0.000 0.984 326 I N 2.505 123.042 120.570 -0.054 0.000 2.494 326 I HA 0.020 4.212 4.170 0.037 0.000 0.289 326 I C 1.070 177.157 176.117 -0.050 0.000 1.106 326 I CA 0.380 61.645 61.300 -0.059 0.000 1.369 326 I CB -0.569 37.388 38.000 -0.072 0.000 1.410 326 I HN 0.150 nan 8.210 nan 0.000 0.523 327 L N 6.147 127.348 121.223 -0.037 0.000 2.468 327 L HA 0.337 4.699 4.340 0.037 0.000 0.254 327 L C -0.260 176.635 176.870 0.040 0.000 1.171 327 L CA -0.526 54.341 54.840 0.045 0.000 0.809 327 L CB 0.361 42.458 42.059 0.063 0.000 1.155 327 L HN 0.392 nan 8.230 nan 0.000 0.473 328 Y N -0.824 119.502 120.300 0.043 0.000 2.568 328 Y HA 0.256 4.829 4.550 0.037 0.000 0.327 328 Y C 0.475 176.420 175.900 0.075 0.000 1.163 328 Y CA -0.189 57.945 58.100 0.058 0.000 1.219 328 Y CB 2.021 40.512 38.460 0.051 0.000 1.308 328 Y HN 0.438 nan 8.280 nan 0.000 0.503 329 S N 0.171 116.030 115.700 0.265 0.000 2.541 329 S HA 0.139 4.631 4.470 0.037 0.000 0.283 329 S C 0.419 175.143 174.600 0.208 0.000 1.196 329 S CA -0.577 57.746 58.200 0.205 0.000 1.062 329 S CB 0.890 64.201 63.200 0.186 0.000 1.009 329 S HN 0.778 nan 8.310 nan 0.000 0.502 330 E N 2.636 122.928 120.200 0.152 0.000 2.461 330 E HA 0.003 4.375 4.350 0.037 0.000 0.196 330 E C -0.630 176.031 176.600 0.100 0.000 1.129 330 E CA -0.127 56.335 56.400 0.104 0.000 0.902 330 E CB -0.106 29.637 29.700 0.072 0.000 0.963 330 E HN 0.655 nan 8.360 nan 0.000 0.503 331 Y N 1.332 121.644 120.300 0.020 0.000 2.677 331 Y HA -0.053 4.519 4.550 0.037 0.000 0.335 331 Y C -0.365 175.506 175.900 -0.048 0.000 1.162 331 Y CA -0.235 57.849 58.100 -0.027 0.000 1.483 331 Y CB 0.320 38.772 38.460 -0.014 0.000 1.209 331 Y HN -0.096 nan 8.280 nan 0.000 0.528 332 D N 9.444 129.497 120.400 -0.579 0.000 2.472 332 D HA 0.271 4.933 4.640 0.037 0.000 0.234 332 D C -1.926 173.874 176.300 -0.834 0.000 1.088 332 D CA -2.507 51.147 54.000 -0.577 0.000 0.882 332 D CB 1.333 41.964 40.800 -0.282 0.000 1.037 332 D HN 0.350 nan 8.370 nan 0.000 0.520 333 P HA -0.098 nan 4.420 nan 0.000 0.225 333 P C 0.675 177.779 177.300 -0.326 0.000 1.148 333 P CA 0.778 63.436 63.100 -0.738 0.000 0.779 333 P CB -0.219 31.256 31.700 -0.375 0.000 0.780 334 T N -2.735 111.662 114.554 -0.262 0.000 3.535 334 T HA 0.374 4.746 4.350 0.037 0.000 0.238 334 T C 0.334 174.946 174.700 -0.147 0.000 0.909 334 T CA -0.394 61.613 62.100 -0.156 0.000 0.928 334 T CB -0.514 68.283 68.868 -0.118 0.000 1.134 334 T HN -0.091 nan 8.240 nan 0.000 0.627 335 R N 0.633 121.025 120.500 -0.180 0.000 2.680 335 R HA 0.607 4.969 4.340 0.037 0.000 0.269 335 R C -3.015 173.216 176.300 -0.114 0.000 1.026 335 R CA -1.659 54.364 56.100 -0.130 0.000 0.889 335 R CB 0.968 31.190 30.300 -0.130 0.000 1.241 335 R HN 0.107 nan 8.270 nan 0.000 0.463 336 P HA 0.195 nan 4.420 nan 0.000 0.275 336 P C -1.006 176.341 177.300 0.077 0.000 1.228 336 P CA -0.249 62.862 63.100 0.018 0.000 0.786 336 P CB 0.344 32.065 31.700 0.034 0.000 0.927 337 F N 2.005 121.979 119.950 0.039 0.000 2.404 337 F HA 0.213 4.763 4.527 0.038 0.000 0.359 337 F C 0.666 176.474 175.800 0.014 0.000 1.134 337 F CA -0.073 57.953 58.000 0.043 0.000 1.160 337 F CB -0.212 38.815 39.000 0.045 0.000 1.186 337 F HN 0.160 nan 8.300 nan 0.000 0.526 338 S N 3.405 119.291 115.700 0.309 0.000 2.722 338 S HA 0.166 4.658 4.470 0.037 0.000 0.292 338 S C 1.328 175.973 174.600 0.075 0.000 1.135 338 S CA -0.740 57.542 58.200 0.137 0.000 1.003 338 S CB 1.624 64.881 63.200 0.094 0.000 1.067 338 S HN 0.759 nan 8.310 nan 0.000 0.546 339 E N 0.804 121.014 120.200 0.018 0.000 2.106 339 E HA -0.127 4.245 4.350 0.037 0.000 0.192 339 E C 1.758 178.364 176.600 0.010 0.000 0.984 339 E CA 1.095 57.487 56.400 -0.013 0.000 0.806 339 E CB -0.179 29.515 29.700 -0.011 0.000 0.750 339 E HN 0.674 nan 8.360 nan 0.000 0.458 340 A N 0.301 123.139 122.820 0.029 0.000 1.970 340 A HA -0.040 4.302 4.320 0.037 0.000 0.216 340 A C 2.286 179.901 177.584 0.051 0.000 1.170 340 A CA 1.192 53.247 52.037 0.030 0.000 0.645 340 A CB -0.442 18.574 19.000 0.025 0.000 0.816 340 A HN 0.281 nan 8.150 nan 0.000 0.447 341 S N 0.039 115.793 115.700 0.089 0.000 2.343 341 S HA -0.205 4.287 4.470 0.037 0.000 0.219 341 S C 2.133 176.832 174.600 0.165 0.000 1.033 341 S CA 2.148 60.427 58.200 0.131 0.000 1.014 341 S CB -0.379 62.935 63.200 0.189 0.000 0.915 341 S HN 0.710 nan 8.310 nan 0.000 0.435 342 M N -0.540 119.185 119.600 0.209 0.000 2.492 342 M HA 0.291 4.793 4.480 0.037 0.000 0.262 342 M C 1.845 178.151 176.300 0.011 0.000 1.090 342 M CA 1.245 56.653 55.300 0.179 0.000 1.110 342 M CB -0.335 32.287 32.600 0.037 0.000 1.407 342 M HN 0.238 nan 8.290 nan 0.000 0.470 343 M N 1.076 120.674 119.600 -0.004 0.000 2.288 343 M HA 0.259 4.761 4.480 0.037 0.000 0.266 343 M C 1.978 178.268 176.300 -0.015 0.000 1.072 343 M CA 1.657 56.934 55.300 -0.038 0.000 1.132 343 M CB -0.697 31.883 32.600 -0.033 0.000 1.386 343 M HN 0.441 nan 8.290 nan 0.000 0.432 344 G N -0.369 108.441 108.800 0.017 0.000 2.403 344 G HA2 -0.114 3.868 3.960 0.037 0.000 0.216 344 G HA3 -0.114 3.868 3.960 0.037 0.000 0.216 344 G C 1.329 176.247 174.900 0.030 0.000 1.154 344 G CA 0.474 45.588 45.100 0.023 0.000 0.784 344 G HN 0.360 nan 8.290 nan 0.000 0.538 345 L N 0.518 121.771 121.223 0.049 0.000 1.989 345 L HA 0.043 4.405 4.340 0.037 0.000 0.211 345 L C 2.946 179.822 176.870 0.010 0.000 1.071 345 L CA 1.237 56.111 54.840 0.057 0.000 0.749 345 L CB -0.827 41.299 42.059 0.113 0.000 0.890 345 L HN 0.171 nan 8.230 nan 0.000 0.431 346 L N -1.237 119.953 121.223 -0.054 0.000 2.017 346 L HA -0.255 4.107 4.340 0.037 0.000 0.208 346 L C 2.570 179.429 176.870 -0.017 0.000 1.073 346 L CA 1.978 56.751 54.840 -0.112 0.000 0.745 346 L CB -1.100 40.831 42.059 -0.213 0.000 0.894 346 L HN 0.488 nan 8.230 nan 0.000 0.432 347 T N -2.910 111.642 114.554 -0.003 0.000 2.746 347 T HA -0.239 4.133 4.350 0.037 0.000 0.267 347 T C 1.689 176.409 174.700 0.033 0.000 1.039 347 T CA 1.532 63.648 62.100 0.027 0.000 1.142 347 T CB -0.757 68.121 68.868 0.017 0.000 0.866 347 T HN 0.415 nan 8.240 nan 0.000 0.444 348 N N 1.184 119.902 118.700 0.030 0.000 2.011 348 N HA -0.196 4.566 4.740 0.037 0.000 0.199 348 N C 2.118 177.662 175.510 0.056 0.000 1.047 348 N CA 1.987 55.060 53.050 0.039 0.000 0.863 348 N CB -0.408 38.104 38.487 0.043 0.000 1.056 348 N HN 0.355 nan 8.380 nan 0.000 0.427 349 L N 1.422 122.683 121.223 0.064 0.000 2.021 349 L HA -0.186 4.176 4.340 0.037 0.000 0.215 349 L C 2.490 179.420 176.870 0.100 0.000 1.074 349 L CA 2.362 57.254 54.840 0.087 0.000 0.760 349 L CB -1.140 40.970 42.059 0.085 0.000 0.889 349 L HN 0.348 nan 8.230 nan 0.000 0.433 350 A N -0.871 122.008 122.820 0.098 0.000 1.858 350 A HA -0.275 4.067 4.320 0.037 0.000 0.216 350 A C 2.129 179.766 177.584 0.089 0.000 1.190 350 A CA 1.790 53.903 52.037 0.127 0.000 0.617 350 A CB -1.204 17.894 19.000 0.162 0.000 0.827 350 A HN 0.585 nan 8.150 nan 0.000 0.443 351 D N -0.694 119.733 120.400 0.045 0.000 2.149 351 D HA -0.189 4.473 4.640 0.037 0.000 0.194 351 D C 2.071 178.388 176.300 0.029 0.000 1.001 351 D CA 1.592 55.594 54.000 0.004 0.000 0.849 351 D CB -0.135 40.663 40.800 -0.004 0.000 0.939 351 D HN 0.429 nan 8.370 nan 0.000 0.449 352 R N -0.434 120.106 120.500 0.066 0.000 2.189 352 R HA 0.053 4.415 4.340 0.037 0.000 0.218 352 R C 2.069 178.468 176.300 0.165 0.000 1.074 352 R CA 0.801 56.961 56.100 0.100 0.000 0.991 352 R CB 0.030 30.400 30.300 0.118 0.000 0.883 352 R HN 0.258 nan 8.270 nan 0.000 0.457 353 E N -0.260 120.028 120.200 0.148 0.000 2.230 353 E HA -0.058 4.314 4.350 0.037 0.000 0.192 353 E C 1.152 177.844 176.600 0.153 0.000 0.987 353 E CA 0.231 56.734 56.400 0.173 0.000 0.841 353 E CB 0.287 30.070 29.700 0.138 0.000 0.783 353 E HN 0.046 nan 8.360 nan 0.000 0.481 354 L N 0.100 121.383 121.223 0.100 0.000 2.141 354 L HA -0.137 4.225 4.340 0.037 0.000 0.209 354 L C 2.036 178.939 176.870 0.055 0.000 1.094 354 L CA 1.189 56.068 54.840 0.065 0.000 0.763 354 L CB -0.448 41.587 42.059 -0.039 0.000 0.908 354 L HN 0.102 nan 8.230 nan 0.000 0.437 355 V N -2.042 117.887 119.914 0.025 0.000 2.719 355 V HA -0.220 3.922 4.120 0.037 0.000 0.252 355 V C 2.196 178.239 176.094 -0.085 0.000 1.065 355 V CA 1.275 63.544 62.300 -0.052 0.000 1.086 355 V CB -0.859 30.889 31.823 -0.125 0.000 0.700 355 V HN 0.463 nan 8.190 nan 0.000 0.467 356 H N -0.856 118.257 119.070 0.072 0.000 2.415 356 H HA 0.044 4.622 4.556 0.036 0.000 0.297 356 H C 2.206 177.613 175.328 0.132 0.000 1.048 356 H CA 1.533 57.635 56.048 0.090 0.000 1.365 356 H CB -0.056 29.749 29.762 0.072 0.000 1.421 356 H HN 0.230 nan 8.280 nan 0.000 0.533 357 M N 0.499 120.236 119.600 0.230 0.000 2.106 357 M HA -0.192 4.310 4.480 0.037 0.000 0.259 357 M C 1.508 177.995 176.300 0.312 0.000 1.068 357 M CA 1.756 57.203 55.300 0.244 0.000 1.100 357 M CB -0.106 32.591 32.600 0.162 0.000 1.351 357 M HN 0.295 nan 8.290 nan 0.000 0.404 358 I N 0.199 120.875 120.570 0.176 0.000 2.614 358 I HA -0.273 3.919 4.170 0.037 0.000 0.258 358 I C 1.715 177.891 176.117 0.098 0.000 1.189 358 I CA 0.670 62.040 61.300 0.117 0.000 1.462 358 I CB -0.697 37.350 38.000 0.078 0.000 1.092 358 I HN 0.399 nan 8.210 nan 0.000 0.442 359 N N 0.049 118.826 118.700 0.129 0.000 2.290 359 N HA -0.155 4.607 4.740 0.037 0.000 0.179 359 N C 1.506 177.090 175.510 0.122 0.000 1.016 359 N CA 0.858 53.975 53.050 0.112 0.000 0.871 359 N CB -0.265 38.292 38.487 0.116 0.000 0.987 359 N HN 0.480 nan 8.380 nan 0.000 0.431 360 W N 2.530 123.824 121.300 -0.010 0.000 2.355 360 W HA -0.086 4.595 4.660 0.035 0.000 0.309 360 W C 2.208 178.648 176.519 -0.132 0.000 1.206 360 W CA 2.253 59.573 57.345 -0.042 0.000 1.284 360 W CB -0.481 28.960 29.460 -0.030 0.000 1.145 360 W HN 0.039 nan 8.180 nan 0.000 0.502 361 A N 1.161 123.706 122.820 -0.458 0.000 1.849 361 A HA -0.291 4.051 4.320 0.037 0.000 0.217 361 A C 1.922 178.977 177.584 -0.882 0.000 1.202 361 A CA 2.549 53.899 52.037 -1.146 0.000 0.629 361 A CB -1.097 17.302 19.000 -1.003 0.000 0.834 361 A HN 0.365 nan 8.150 nan 0.000 0.447 362 K N -0.757 119.482 120.400 -0.268 0.000 2.218 362 K HA -0.138 4.204 4.320 0.037 0.000 0.205 362 K C 1.932 178.531 176.600 -0.002 0.000 1.046 362 K CA 1.594 57.967 56.287 0.144 0.000 0.933 362 K CB -0.157 32.431 32.500 0.146 0.000 0.728 362 K HN 0.406 nan 8.250 nan 0.000 0.454 363 R N 0.120 120.524 120.500 -0.160 0.000 2.310 363 R HA 0.085 4.447 4.340 0.037 0.000 0.202 363 R C -0.401 175.761 176.300 -0.229 0.000 0.933 363 R CA -0.056 55.961 56.100 -0.139 0.000 1.054 363 R CB 0.540 30.790 30.300 -0.082 0.000 0.985 363 R HN -0.093 nan 8.270 nan 0.000 0.489 364 V N 3.382 123.068 119.914 -0.381 0.000 2.432 364 V HA 0.162 4.304 4.120 0.037 0.000 0.271 364 V C -2.101 173.921 176.094 -0.121 0.000 1.046 364 V CA -2.110 59.971 62.300 -0.364 0.000 0.945 364 V CB 1.147 32.580 31.823 -0.649 0.000 0.992 364 V HN -0.011 nan 8.190 nan 0.000 0.471 365 P HA 0.203 nan 4.420 nan 0.000 0.264 365 P C 1.036 178.350 177.300 0.023 0.000 1.183 365 P CA 1.450 64.540 63.100 -0.016 0.000 0.763 365 P CB 0.612 32.298 31.700 -0.023 0.000 0.807 366 G N 2.578 111.420 108.800 0.071 0.000 2.420 366 G HA2 -0.396 3.586 3.960 0.037 0.000 0.221 366 G HA3 -0.396 3.586 3.960 0.037 0.000 0.221 366 G C 0.958 175.939 174.900 0.135 0.000 1.117 366 G CA 0.285 45.461 45.100 0.126 0.000 0.657 366 G HN 0.487 nan 8.290 nan 0.000 0.512 367 F N 2.724 122.645 119.950 -0.048 0.000 2.095 367 F HA -0.079 4.470 4.527 0.035 0.000 0.298 367 F C 2.788 178.574 175.800 -0.024 0.000 1.104 367 F CA 3.309 61.270 58.000 -0.064 0.000 1.232 367 F CB -0.416 38.492 39.000 -0.152 0.000 0.987 367 F HN 0.527 nan 8.300 nan 0.000 0.475 368 V N -2.248 117.636 119.914 -0.050 0.000 3.241 368 V HA -0.150 3.992 4.120 0.037 0.000 0.269 368 V C 1.232 177.241 176.094 -0.142 0.000 1.151 368 V CA 1.735 63.954 62.300 -0.136 0.000 1.158 368 V CB -1.036 30.787 31.823 0.001 0.000 0.764 368 V HN 0.260 nan 8.190 nan 0.000 0.508 369 D N 0.371 120.722 120.400 -0.081 0.000 2.349 369 D HA 0.159 4.821 4.640 0.037 0.000 0.224 369 D C 0.530 176.793 176.300 -0.062 0.000 1.029 369 D CA 0.272 54.240 54.000 -0.054 0.000 0.879 369 D CB 0.339 41.138 40.800 -0.001 0.000 0.906 369 D HN 0.333 nan 8.370 nan 0.000 0.528 370 L N 1.189 122.320 121.223 -0.154 0.000 2.379 370 L HA 0.234 4.596 4.340 0.037 0.000 0.269 370 L C 1.144 177.895 176.870 -0.199 0.000 1.084 370 L CA -0.438 54.298 54.840 -0.173 0.000 0.802 370 L CB 1.012 42.894 42.059 -0.295 0.000 1.175 370 L HN -0.129 nan 8.230 nan 0.000 0.448 371 T N -0.096 114.374 114.554 -0.140 0.000 2.813 371 T HA 0.202 4.574 4.350 0.037 0.000 0.297 371 T C 1.600 176.229 174.700 -0.119 0.000 1.036 371 T CA -0.851 61.186 62.100 -0.105 0.000 1.044 371 T CB 0.832 69.669 68.868 -0.052 0.000 0.993 371 T HN 0.263 nan 8.240 nan 0.000 0.535 372 L N 0.666 121.848 121.223 -0.067 0.000 2.187 372 L HA -0.144 4.218 4.340 0.037 0.000 0.213 372 L C 2.505 179.369 176.870 -0.010 0.000 1.100 372 L CA 1.881 56.693 54.840 -0.046 0.000 0.765 372 L CB -1.612 40.441 42.059 -0.011 0.000 0.904 372 L HN 0.883 nan 8.230 nan 0.000 0.437 373 H N -0.007 119.013 119.070 -0.084 0.000 2.389 373 H HA -0.143 4.435 4.556 0.037 0.000 0.299 373 H C 1.373 176.641 175.328 -0.100 0.000 1.081 373 H CA 1.542 57.546 56.048 -0.073 0.000 1.345 373 H CB 0.559 30.272 29.762 -0.081 0.000 1.393 373 H HN 0.318 nan 8.280 nan 0.000 0.520 374 D N 0.297 120.539 120.400 -0.262 0.000 2.183 374 D HA -0.081 4.581 4.640 0.037 0.000 0.205 374 D C 2.335 178.462 176.300 -0.289 0.000 0.962 374 D CA 0.539 54.262 54.000 -0.461 0.000 0.849 374 D CB -0.038 40.416 40.800 -0.576 0.000 0.978 374 D HN 0.556 nan 8.370 nan 0.000 0.488 375 Q N 0.439 120.098 119.800 -0.235 0.000 2.079 375 Q HA -0.067 4.295 4.340 0.037 0.000 0.200 375 Q C 2.329 178.378 176.000 0.083 0.000 0.974 375 Q CA 0.663 56.375 55.803 -0.152 0.000 0.840 375 Q CB -0.113 28.422 28.738 -0.338 0.000 0.898 375 Q HN 0.082 nan 8.270 nan 0.000 0.430 376 V N 1.048 120.974 119.914 0.020 0.000 2.343 376 V HA -0.296 3.846 4.120 0.037 0.000 0.247 376 V C 2.318 178.460 176.094 0.080 0.000 1.051 376 V CA 2.088 64.426 62.300 0.062 0.000 1.036 376 V CB -0.506 31.342 31.823 0.042 0.000 0.654 376 V HN 0.518 nan 8.190 nan 0.000 0.451 377 H N -1.361 117.635 119.070 -0.123 0.000 2.357 377 H HA -0.099 4.477 4.556 0.034 0.000 0.301 377 H C 2.218 177.572 175.328 0.042 0.000 1.082 377 H CA 1.669 57.655 56.048 -0.103 0.000 1.342 377 H CB 0.222 29.806 29.762 -0.296 0.000 1.389 377 H HN 0.340 nan 8.280 nan 0.000 0.511 378 L N 0.646 121.834 121.223 -0.058 0.000 2.046 378 L HA -0.168 4.194 4.340 0.037 0.000 0.208 378 L C 2.525 179.462 176.870 0.112 0.000 1.077 378 L CA 0.913 55.765 54.840 0.019 0.000 0.747 378 L CB -0.977 41.185 42.059 0.172 0.000 0.896 378 L HN 0.304 nan 8.230 nan 0.000 0.432 379 L N -0.856 120.474 121.223 0.178 0.000 2.131 379 L HA -0.076 4.286 4.340 0.037 0.000 0.206 379 L C 2.425 179.473 176.870 0.297 0.000 1.087 379 L CA 1.342 56.317 54.840 0.225 0.000 0.767 379 L CB -0.634 41.556 42.059 0.219 0.000 0.917 379 L HN 0.320 nan 8.230 nan 0.000 0.441 380 E N -1.724 118.628 120.200 0.254 0.000 2.077 380 E HA -0.239 4.133 4.350 0.037 0.000 0.193 380 E C 2.225 179.137 176.600 0.520 0.000 0.989 380 E CA 1.633 58.259 56.400 0.377 0.000 0.800 380 E CB -0.151 29.693 29.700 0.239 0.000 0.746 380 E HN 0.455 nan 8.360 nan 0.000 0.452 381 C N -0.318 119.107 119.300 0.208 0.000 2.481 381 C HA 0.150 4.632 4.460 0.037 0.000 0.275 381 C C 2.232 177.311 174.990 0.147 0.000 1.419 381 C CA 0.653 59.738 59.018 0.112 0.000 1.773 381 C CB -0.421 27.264 27.740 -0.091 0.000 1.862 381 C HN 0.439 nan 8.230 nan 0.000 0.530 382 A N -0.369 122.553 122.820 0.170 0.000 2.419 382 A HA 0.147 4.489 4.320 0.037 0.000 0.233 382 A C 1.767 179.407 177.584 0.093 0.000 1.217 382 A CA -0.085 52.014 52.037 0.102 0.000 0.944 382 A CB -0.500 18.568 19.000 0.114 0.000 1.025 382 A HN 0.780 nan 8.150 nan 0.000 0.524 383 W N -0.230 121.130 121.300 0.099 0.000 2.354 383 W HA -0.180 4.505 4.660 0.041 0.000 0.315 383 W C 1.146 177.690 176.519 0.043 0.000 1.206 383 W CA 1.411 58.800 57.345 0.073 0.000 1.290 383 W CB -1.107 28.404 29.460 0.084 0.000 1.152 383 W HN 0.281 nan 8.180 nan 0.000 0.489 384 L N 1.927 122.577 121.223 -0.956 0.000 2.291 384 L HA -0.027 4.335 4.340 0.037 0.000 0.214 384 L C 2.435 179.101 176.870 -0.341 0.000 1.120 384 L CA 1.845 56.175 54.840 -0.850 0.000 0.799 384 L CB -0.860 40.393 42.059 -1.343 0.000 0.925 384 L HN 0.023 nan 8.230 nan 0.000 0.446 385 E N -0.434 119.616 120.200 -0.250 0.000 2.072 385 E HA -0.177 4.195 4.350 0.037 0.000 0.191 385 E C 2.197 178.758 176.600 -0.064 0.000 0.985 385 E CA 1.508 57.838 56.400 -0.116 0.000 0.801 385 E CB -0.114 29.543 29.700 -0.072 0.000 0.750 385 E HN 0.574 nan 8.360 nan 0.000 0.452 386 I N 0.956 121.495 120.570 -0.051 0.000 2.394 386 I HA -0.250 3.942 4.170 0.037 0.000 0.251 386 I C 2.252 178.331 176.117 -0.064 0.000 1.136 386 I CA 0.740 61.989 61.300 -0.085 0.000 1.425 386 I CB -0.111 37.825 38.000 -0.106 0.000 1.079 386 I HN 0.134 nan 8.210 nan 0.000 0.425 387 L N -0.264 120.958 121.223 -0.001 0.000 2.093 387 L HA -0.186 4.176 4.340 0.037 0.000 0.208 387 L C 2.581 179.467 176.870 0.026 0.000 1.085 387 L CA 1.441 56.307 54.840 0.043 0.000 0.755 387 L CB -0.312 41.820 42.059 0.121 0.000 0.904 387 L HN 0.312 nan 8.230 nan 0.000 0.435 388 M N -0.942 118.654 119.600 -0.006 0.000 2.288 388 M HA -0.168 4.334 4.480 0.037 0.000 0.266 388 M C 2.277 178.602 176.300 0.041 0.000 1.072 388 M CA 1.500 56.792 55.300 -0.012 0.000 1.132 388 M CB -0.009 32.562 32.600 -0.047 0.000 1.386 388 M HN 0.235 nan 8.290 nan 0.000 0.432 389 I N -0.130 120.491 120.570 0.084 0.000 2.617 389 I HA -0.082 4.110 4.170 0.037 0.000 0.256 389 I C 2.084 178.434 176.117 0.389 0.000 1.167 389 I CA 1.007 62.444 61.300 0.230 0.000 1.469 389 I CB -0.183 37.910 38.000 0.155 0.000 1.098 389 I HN 0.211 nan 8.210 nan 0.000 0.436 390 G N 1.116 110.073 108.800 0.261 0.000 2.404 390 G HA2 -0.276 3.706 3.960 0.037 0.000 0.215 390 G HA3 -0.276 3.706 3.960 0.037 0.000 0.215 390 G C 1.542 176.544 174.900 0.169 0.000 1.174 390 G CA 0.785 46.066 45.100 0.301 0.000 0.780 390 G HN 0.398 nan 8.290 nan 0.000 0.537 391 L N 0.870 122.124 121.223 0.053 0.000 2.079 391 L HA -0.031 4.331 4.340 0.037 0.000 0.210 391 L C 2.718 179.531 176.870 -0.094 0.000 1.081 391 L CA 1.494 56.279 54.840 -0.093 0.000 0.752 391 L CB -0.357 41.575 42.059 -0.211 0.000 0.896 391 L HN 0.076 nan 8.230 nan 0.000 0.433 392 V N -1.161 118.774 119.914 0.034 0.000 2.488 392 V HA -0.250 3.892 4.120 0.037 0.000 0.246 392 V C 2.123 178.333 176.094 0.193 0.000 1.046 392 V CA 1.777 64.119 62.300 0.070 0.000 1.053 392 V CB -0.758 31.136 31.823 0.117 0.000 0.679 392 V HN 0.738 nan 8.190 nan 0.000 0.458 393 W N 1.313 122.627 121.300 0.023 0.000 2.333 393 W HA -0.234 4.448 4.660 0.036 0.000 0.316 393 W C 2.608 178.999 176.519 -0.213 0.000 1.215 393 W CA 1.825 59.052 57.345 -0.197 0.000 1.278 393 W CB -0.249 28.792 29.460 -0.699 0.000 1.154 393 W HN 0.150 nan 8.180 nan 0.000 0.486 394 R N 0.279 120.666 120.500 -0.189 0.000 2.096 394 R HA -0.188 4.174 4.340 0.037 0.000 0.240 394 R C 2.175 178.356 176.300 -0.198 0.000 1.139 394 R CA 2.483 58.433 56.100 -0.250 0.000 0.952 394 R CB -0.811 29.411 30.300 -0.129 0.000 0.854 394 R HN 0.160 nan 8.270 nan 0.000 0.436 395 S N -0.489 115.130 115.700 -0.135 0.000 2.660 395 S HA 0.060 4.552 4.470 0.037 0.000 0.227 395 S C 1.453 175.994 174.600 -0.098 0.000 0.948 395 S CA -0.159 58.023 58.200 -0.030 0.000 0.948 395 S CB 0.180 63.300 63.200 -0.132 0.000 0.779 395 S HN 0.175 nan 8.310 nan 0.000 0.487 396 M N 2.185 121.656 119.600 -0.215 0.000 2.084 396 M HA -0.159 4.343 4.480 0.037 0.000 0.259 396 M C 0.871 177.036 176.300 -0.226 0.000 1.072 396 M CA 1.842 57.017 55.300 -0.210 0.000 1.107 396 M CB -0.259 32.127 32.600 -0.356 0.000 1.299 396 M HN 0.268 nan 8.290 nan 0.000 0.413 397 E N -0.492 119.490 120.200 -0.364 0.000 2.301 397 E HA 0.015 4.387 4.350 0.037 0.000 0.195 397 E C -0.684 175.639 176.600 -0.463 0.000 1.171 397 E CA 0.335 56.513 56.400 -0.370 0.000 1.142 397 E CB -0.553 28.902 29.700 -0.407 0.000 1.218 397 E HN 0.425 nan 8.360 nan 0.000 0.448 398 H N 0.497 119.484 119.070 -0.139 0.000 2.423 398 H HA 0.262 4.840 4.556 0.036 0.000 0.237 398 H C -2.451 172.821 175.328 -0.093 0.000 1.391 398 H CA -2.473 53.509 56.048 -0.109 0.000 1.453 398 H CB 0.382 30.073 29.762 -0.118 0.000 1.484 398 H HN 0.104 nan 8.280 nan 0.000 0.505 399 P HA 0.073 nan 4.420 nan 0.000 0.268 399 P C 1.205 178.507 177.300 0.004 0.000 1.205 399 P CA 1.040 64.135 63.100 -0.010 0.000 0.771 399 P CB 0.878 32.565 31.700 -0.022 0.000 0.858 400 G N 1.347 110.143 108.800 -0.008 0.000 2.225 400 G HA2 -0.234 3.748 3.960 0.037 0.000 0.254 400 G HA3 -0.234 3.748 3.960 0.037 0.000 0.254 400 G C 0.056 174.961 174.900 0.008 0.000 0.988 400 G CA 0.056 45.158 45.100 0.003 0.000 0.625 400 G HN 0.557 nan 8.290 nan 0.000 0.527 401 K N -0.573 119.821 120.400 -0.011 0.000 2.395 401 K HA 0.792 5.134 4.320 0.037 0.000 0.247 401 K C -0.737 175.790 176.600 -0.122 0.000 0.973 401 K CA -0.917 55.348 56.287 -0.037 0.000 0.828 401 K CB 2.084 34.550 32.500 -0.057 0.000 1.272 401 K HN 0.086 nan 8.250 nan 0.000 0.439 402 L N 2.674 123.779 121.223 -0.197 0.000 2.342 402 L HA 0.355 4.717 4.340 0.037 0.000 0.276 402 L C -0.948 175.670 176.870 -0.421 0.000 0.997 402 L CA -0.888 53.700 54.840 -0.421 0.000 0.838 402 L CB 1.370 42.979 42.059 -0.750 0.000 1.224 402 L HN 0.342 nan 8.230 nan 0.000 0.416 403 L N 3.285 124.284 121.223 -0.373 0.000 2.328 403 L HA 0.278 4.640 4.340 0.037 0.000 0.280 403 L C 0.425 177.127 176.870 -0.280 0.000 1.111 403 L CA 0.445 55.119 54.840 -0.276 0.000 0.909 403 L CB 0.001 41.931 42.059 -0.215 0.000 1.277 403 L HN 0.399 nan 8.230 nan 0.000 0.433 404 F N 2.942 122.826 119.950 -0.110 0.000 2.146 404 F HA 0.167 4.715 4.527 0.035 0.000 0.298 404 F C 1.413 177.160 175.800 -0.088 0.000 1.096 404 F CA 1.009 58.964 58.000 -0.076 0.000 1.275 404 F CB -0.139 38.838 39.000 -0.039 0.000 1.008 404 F HN 0.554 nan 8.300 nan 0.000 0.480 405 A N -1.398 121.458 122.820 0.061 0.000 2.572 405 A HA 0.528 4.870 4.320 0.037 0.000 0.295 405 A C -2.174 175.293 177.584 -0.194 0.000 1.072 405 A CA -1.183 50.793 52.037 -0.102 0.000 0.691 405 A CB 0.664 19.643 19.000 -0.034 0.000 1.291 405 A HN -0.145 nan 8.150 nan 0.000 0.404 406 P HA -0.105 nan 4.420 nan 0.000 0.226 406 P C 0.644 177.878 177.300 -0.112 0.000 1.146 406 P CA 1.826 64.745 63.100 -0.302 0.000 0.773 406 P CB -0.052 31.364 31.700 -0.472 0.000 0.772 407 N N -2.070 116.606 118.700 -0.041 0.000 2.187 407 N HA 0.127 4.889 4.740 0.037 0.000 0.212 407 N C -0.062 175.467 175.510 0.032 0.000 1.152 407 N CA -0.267 52.861 53.050 0.130 0.000 0.872 407 N CB 0.024 38.724 38.487 0.355 0.000 1.025 407 N HN -0.098 nan 8.380 nan 0.000 0.514 408 L N 1.308 122.514 121.223 -0.028 0.000 2.462 408 L HA 0.529 4.891 4.340 0.037 0.000 0.255 408 L C -1.698 175.187 176.870 0.024 0.000 1.076 408 L CA -0.971 53.838 54.840 -0.052 0.000 0.920 408 L CB 1.296 43.374 42.059 0.032 0.000 1.214 408 L HN 0.212 nan 8.230 nan 0.000 0.472 409 L N 4.384 125.585 121.223 -0.036 0.000 2.318 409 L HA 0.662 5.024 4.340 0.037 0.000 0.277 409 L C -1.419 175.471 176.870 0.034 0.000 1.008 409 L CA -0.136 54.675 54.840 -0.047 0.000 0.846 409 L CB 1.149 43.102 42.059 -0.176 0.000 1.220 409 L HN 0.354 nan 8.230 nan 0.000 0.423 410 L N 4.295 125.611 121.223 0.155 0.000 2.332 410 L HA 0.682 5.044 4.340 0.037 0.000 0.269 410 L C 0.061 177.072 176.870 0.234 0.000 1.016 410 L CA -0.321 54.670 54.840 0.252 0.000 0.809 410 L CB 1.602 43.975 42.059 0.524 0.000 1.280 410 L HN 0.771 nan 8.230 nan 0.000 0.447 411 D N -0.496 120.044 120.400 0.233 0.000 2.714 411 D HA 0.257 4.919 4.640 0.037 0.000 0.278 411 D C 0.714 177.149 176.300 0.225 0.000 1.102 411 D CA -0.565 53.553 54.000 0.196 0.000 1.108 411 D CB 1.192 42.042 40.800 0.083 0.000 1.444 411 D HN 0.062 nan 8.370 nan 0.000 0.568 412 R N 0.552 121.146 120.500 0.158 0.000 2.143 412 R HA -0.192 4.170 4.340 0.037 0.000 0.239 412 R C 1.749 178.022 176.300 -0.045 0.000 1.126 412 R CA 2.357 58.519 56.100 0.103 0.000 0.927 412 R CB -1.650 28.683 30.300 0.055 0.000 0.860 412 R HN 0.662 nan 8.270 nan 0.000 0.433 413 N N 0.010 118.680 118.700 -0.051 0.000 2.166 413 N HA -0.159 4.603 4.740 0.037 0.000 0.186 413 N C 1.849 177.251 175.510 -0.179 0.000 1.019 413 N CA 1.047 54.040 53.050 -0.095 0.000 0.856 413 N CB -0.126 38.328 38.487 -0.055 0.000 0.993 413 N HN 0.402 nan 8.380 nan 0.000 0.426 414 Q N 0.145 119.831 119.800 -0.190 0.000 2.234 414 Q HA -0.094 4.268 4.340 0.037 0.000 0.206 414 Q C 2.291 177.973 176.000 -0.531 0.000 0.980 414 Q CA 1.146 56.768 55.803 -0.302 0.000 0.869 414 Q CB -0.167 28.455 28.738 -0.194 0.000 0.912 414 Q HN 0.475 nan 8.270 nan 0.000 0.436 415 G N 1.436 109.766 108.800 -0.782 0.000 2.432 415 G HA2 -0.234 3.748 3.960 0.037 0.000 0.219 415 G HA3 -0.234 3.748 3.960 0.037 0.000 0.219 415 G C 1.191 175.767 174.900 -0.540 0.000 1.135 415 G CA 0.383 44.788 45.100 -1.157 0.000 0.767 415 G HN 0.232 nan 8.290 nan 0.000 0.550 416 K N -0.283 119.903 120.400 -0.356 0.000 2.442 416 K HA -0.023 4.319 4.320 0.037 0.000 0.198 416 K C 2.178 178.664 176.600 -0.189 0.000 1.044 416 K CA 0.399 56.558 56.287 -0.212 0.000 0.948 416 K CB -0.286 32.126 32.500 -0.147 0.000 0.762 416 K HN 0.286 nan 8.250 nan 0.000 0.472 417 C N 0.960 120.110 119.300 -0.250 0.000 2.419 417 C HA -0.017 4.465 4.460 0.037 0.000 0.283 417 C C 1.292 176.190 174.990 -0.153 0.000 1.373 417 C CA 0.009 58.899 59.018 -0.213 0.000 1.781 417 C CB -0.793 26.749 27.740 -0.330 0.000 1.886 417 C HN 0.307 nan 8.230 nan 0.000 0.520 418 V N 0.447 120.273 119.914 -0.147 0.000 2.735 418 V HA 0.552 4.694 4.120 0.037 0.000 0.310 418 V C -0.510 175.567 176.094 -0.029 0.000 1.061 418 V CA -0.719 61.544 62.300 -0.061 0.000 0.913 418 V CB 1.751 33.557 31.823 -0.028 0.000 1.005 418 V HN 0.489 nan 8.190 nan 0.000 0.428 419 E N 3.948 124.138 120.200 -0.015 0.000 2.338 419 E HA 0.601 4.973 4.350 0.037 0.000 0.272 419 E C 0.909 177.432 176.600 -0.129 0.000 1.029 419 E CA 0.068 56.434 56.400 -0.056 0.000 0.872 419 E CB 1.087 30.754 29.700 -0.055 0.000 1.015 419 E HN 1.958 nan 8.360 nan 0.000 0.417 420 G N 3.321 112.015 108.800 -0.176 0.000 2.284 420 G HA2 -0.414 3.568 3.960 0.037 0.000 0.247 420 G HA3 -0.414 3.568 3.960 0.037 0.000 0.247 420 G C 0.747 175.551 174.900 -0.159 0.000 1.012 420 G CA 0.522 45.422 45.100 -0.333 0.000 0.618 420 G HN 0.615 nan 8.290 nan 0.000 0.521 421 M N 0.653 120.301 119.600 0.080 0.000 2.229 421 M HA 0.337 4.839 4.480 0.037 0.000 0.264 421 M C 2.325 178.703 176.300 0.131 0.000 1.063 421 M CA 2.329 57.781 55.300 0.253 0.000 1.114 421 M CB -0.135 32.539 32.600 0.124 0.000 1.387 421 M HN 0.406 nan 8.290 nan 0.000 0.420 422 V N -0.033 119.883 119.914 0.002 0.000 2.453 422 V HA -0.208 3.934 4.120 0.037 0.000 0.247 422 V C 2.164 178.314 176.094 0.093 0.000 1.048 422 V CA 2.257 64.553 62.300 -0.006 0.000 1.049 422 V CB -0.329 31.454 31.823 -0.067 0.000 0.672 422 V HN 0.644 nan 8.190 nan 0.000 0.457 423 E N 0.432 120.668 120.200 0.059 0.000 2.085 423 E HA -0.236 4.136 4.350 0.037 0.000 0.194 423 E C 1.727 178.381 176.600 0.090 0.000 0.994 423 E CA 2.287 58.720 56.400 0.056 0.000 0.801 423 E CB -0.431 29.282 29.700 0.022 0.000 0.743 423 E HN 0.658 nan 8.360 nan 0.000 0.453 424 I N -0.322 120.330 120.570 0.137 0.000 2.353 424 I HA -0.123 4.069 4.170 0.037 0.000 0.248 424 I C 1.783 178.006 176.117 0.177 0.000 1.119 424 I CA 0.563 61.946 61.300 0.139 0.000 1.417 424 I CB -0.324 37.779 38.000 0.171 0.000 1.078 424 I HN 0.079 nan 8.210 nan 0.000 0.421 425 F N 1.359 121.330 119.950 0.035 0.000 2.046 425 F HA -0.288 4.259 4.527 0.034 0.000 0.297 425 F C 2.403 178.197 175.800 -0.009 0.000 1.123 425 F CA 1.876 59.892 58.000 0.026 0.000 1.199 425 F CB -0.688 38.331 39.000 0.031 0.000 0.972 425 F HN 0.108 nan 8.300 nan 0.000 0.474 426 D N -0.217 120.295 120.400 0.187 0.000 2.133 426 D HA -0.242 4.420 4.640 0.037 0.000 0.192 426 D C 2.382 178.686 176.300 0.006 0.000 1.001 426 D CA 1.809 55.854 54.000 0.075 0.000 0.844 426 D CB -0.394 40.440 40.800 0.057 0.000 0.944 426 D HN 0.259 nan 8.370 nan 0.000 0.447 427 M N -0.215 119.385 119.600 0.000 0.000 2.077 427 M HA -0.110 4.393 4.480 0.037 0.000 0.261 427 M C 2.565 178.812 176.300 -0.088 0.000 1.070 427 M CA 0.911 56.185 55.300 -0.043 0.000 1.125 427 M CB -0.448 32.141 32.600 -0.019 0.000 1.339 427 M HN -0.007 nan 8.290 nan 0.000 0.409 428 L N 0.513 121.679 121.223 -0.094 0.000 2.051 428 L HA -0.269 4.093 4.340 0.037 0.000 0.214 428 L C 2.488 179.249 176.870 -0.182 0.000 1.076 428 L CA 1.404 56.149 54.840 -0.158 0.000 0.758 428 L CB -0.547 41.379 42.059 -0.222 0.000 0.890 428 L HN 0.332 nan 8.230 nan 0.000 0.433 429 L N -1.112 120.021 121.223 -0.150 0.000 2.017 429 L HA -0.212 4.151 4.340 0.037 0.000 0.208 429 L C 2.831 179.629 176.870 -0.120 0.000 1.073 429 L CA 1.238 56.001 54.840 -0.128 0.000 0.745 429 L CB -0.661 41.358 42.059 -0.066 0.000 0.894 429 L HN 0.258 nan 8.230 nan 0.000 0.432 430 A N -0.488 122.265 122.820 -0.112 0.000 1.908 430 A HA -0.237 4.105 4.320 0.037 0.000 0.218 430 A C 2.324 179.798 177.584 -0.184 0.000 1.181 430 A CA 2.479 54.441 52.037 -0.126 0.000 0.627 430 A CB -1.033 17.894 19.000 -0.121 0.000 0.818 430 A HN 0.424 nan 8.150 nan 0.000 0.445 431 T N -0.653 113.761 114.554 -0.233 0.000 2.788 431 T HA -0.125 4.247 4.350 0.037 0.000 0.268 431 T C 2.229 176.639 174.700 -0.484 0.000 1.044 431 T CA 1.612 63.486 62.100 -0.376 0.000 1.139 431 T CB -0.284 68.364 68.868 -0.366 0.000 0.867 431 T HN 0.488 nan 8.240 nan 0.000 0.454 432 S N 0.568 116.100 115.700 -0.279 0.000 2.355 432 S HA -0.110 4.382 4.470 0.037 0.000 0.222 432 S C 2.388 176.942 174.600 -0.075 0.000 1.031 432 S CA 1.517 59.627 58.200 -0.150 0.000 0.993 432 S CB -0.597 62.536 63.200 -0.111 0.000 0.859 432 S HN 0.506 nan 8.310 nan 0.000 0.453 433 S N 1.063 116.709 115.700 -0.090 0.000 2.374 433 S HA -0.183 4.309 4.470 0.037 0.000 0.227 433 S C 2.059 176.645 174.600 -0.024 0.000 1.037 433 S CA 1.708 59.877 58.200 -0.051 0.000 1.024 433 S CB -0.492 62.673 63.200 -0.058 0.000 0.861 433 S HN 0.447 nan 8.310 nan 0.000 0.456 434 R N 0.511 120.971 120.500 -0.066 0.000 2.120 434 R HA 0.124 4.486 4.340 0.037 0.000 0.234 434 R C 1.924 178.308 176.300 0.140 0.000 1.123 434 R CA 1.604 57.694 56.100 -0.016 0.000 0.975 434 R CB -1.196 29.050 30.300 -0.089 0.000 0.866 434 R HN 0.660 nan 8.270 nan 0.000 0.446 435 F N -0.605 119.365 119.950 0.032 0.000 2.325 435 F HA -0.041 4.508 4.527 0.038 0.000 0.299 435 F C 2.513 178.336 175.800 0.039 0.000 1.090 435 F CA 0.528 58.568 58.000 0.066 0.000 1.392 435 F CB -0.025 39.040 39.000 0.108 0.000 1.053 435 F HN 0.102 nan 8.300 nan 0.000 0.521 436 R N 0.526 121.140 120.500 0.190 0.000 2.080 436 R HA -0.082 4.280 4.340 0.037 0.000 0.222 436 R C 2.244 178.576 176.300 0.053 0.000 1.107 436 R CA 0.685 56.827 56.100 0.070 0.000 0.980 436 R CB -0.168 30.136 30.300 0.006 0.000 0.879 436 R HN 0.223 nan 8.270 nan 0.000 0.439 437 M N 0.177 119.809 119.600 0.054 0.000 2.082 437 M HA -0.236 4.266 4.480 0.037 0.000 0.258 437 M C 2.301 178.635 176.300 0.057 0.000 1.069 437 M CA 1.840 57.165 55.300 0.041 0.000 1.102 437 M CB -0.114 32.507 32.600 0.034 0.000 1.336 437 M HN 0.241 nan 8.290 nan 0.000 0.404 438 M N -0.511 119.147 119.600 0.097 0.000 2.618 438 M HA -0.026 4.476 4.480 0.037 0.000 0.240 438 M C 0.117 176.466 176.300 0.083 0.000 1.123 438 M CA 0.535 55.894 55.300 0.099 0.000 1.060 438 M CB -0.283 32.409 32.600 0.154 0.000 1.535 438 M HN 0.331 nan 8.290 nan 0.000 0.507 439 N N 1.294 120.041 118.700 0.078 0.000 2.708 439 N HA -0.157 4.605 4.740 0.037 0.000 0.255 439 N C -0.891 174.663 175.510 0.072 0.000 1.046 439 N CA -0.170 52.914 53.050 0.056 0.000 0.715 439 N CB -0.535 37.971 38.487 0.032 0.000 0.895 439 N HN 0.310 nan 8.380 nan 0.000 0.545 440 L N 1.096 122.381 121.223 0.102 0.000 2.499 440 L HA 0.060 4.422 4.340 0.037 0.000 0.273 440 L C 0.607 177.600 176.870 0.206 0.000 1.195 440 L CA 0.935 55.832 54.840 0.095 0.000 0.882 440 L CB 0.641 42.696 42.059 -0.006 0.000 1.133 440 L HN 0.428 nan 8.230 nan 0.000 0.483 441 Q N 2.995 122.860 119.800 0.108 0.000 2.221 441 Q HA 0.244 4.606 4.340 0.037 0.000 0.242 441 Q C 0.975 176.996 176.000 0.036 0.000 0.940 441 Q CA 0.077 55.960 55.803 0.133 0.000 0.896 441 Q CB 1.262 30.036 28.738 0.059 0.000 1.226 441 Q HN 0.822 nan 8.270 nan 0.000 0.463 442 G N 0.969 109.819 108.800 0.083 0.000 2.448 442 G HA2 -0.207 3.775 3.960 0.037 0.000 0.218 442 G HA3 -0.207 3.775 3.960 0.037 0.000 0.218 442 G C 0.809 175.638 174.900 -0.119 0.000 1.135 442 G CA 0.508 45.504 45.100 -0.173 0.000 0.784 442 G HN 0.524 nan 8.290 nan 0.000 0.543 443 E N 0.287 120.462 120.200 -0.041 0.000 2.285 443 E HA 0.067 4.439 4.350 0.037 0.000 0.194 443 E C 2.154 178.715 176.600 -0.066 0.000 0.997 443 E CA 0.547 56.926 56.400 -0.036 0.000 0.845 443 E CB 0.051 29.749 29.700 -0.003 0.000 0.782 443 E HN 0.492 nan 8.360 nan 0.000 0.491 444 E N -0.478 119.674 120.200 -0.080 0.000 2.158 444 E HA -0.069 4.303 4.350 0.037 0.000 0.191 444 E C 1.349 177.844 176.600 -0.174 0.000 0.982 444 E CA 0.414 56.753 56.400 -0.102 0.000 0.823 444 E CB -0.016 29.637 29.700 -0.079 0.000 0.766 444 E HN 0.265 nan 8.360 nan 0.000 0.468 445 F N 0.657 120.336 119.950 -0.451 0.000 2.187 445 F HA -0.127 4.421 4.527 0.036 0.000 0.295 445 F C 1.999 177.551 175.800 -0.413 0.000 1.091 445 F CA 1.098 58.734 58.000 -0.607 0.000 1.308 445 F CB -0.189 38.072 39.000 -1.232 0.000 1.030 445 F HN -0.062 nan 8.300 nan 0.000 0.487 446 V N -1.793 117.869 119.914 -0.419 0.000 2.759 446 V HA -0.182 3.960 4.120 0.037 0.000 0.256 446 V C 2.153 178.102 176.094 -0.241 0.000 1.080 446 V CA 1.655 63.737 62.300 -0.363 0.000 1.101 446 V CB -1.689 30.082 31.823 -0.087 0.000 0.698 446 V HN 0.526 nan 8.190 nan 0.000 0.477 447 C N -0.098 119.080 119.300 -0.204 0.000 2.500 447 C HA 0.164 4.646 4.460 0.037 0.000 0.279 447 C C 2.705 177.609 174.990 -0.145 0.000 1.288 447 C CA 0.745 59.685 59.018 -0.130 0.000 1.710 447 C CB -0.902 26.781 27.740 -0.095 0.000 2.052 447 C HN 0.589 nan 8.230 nan 0.000 0.488 448 L N 0.886 121.988 121.223 -0.202 0.000 1.997 448 L HA -0.272 4.090 4.340 0.037 0.000 0.216 448 L C 2.634 179.383 176.870 -0.200 0.000 1.074 448 L CA 1.879 56.605 54.840 -0.189 0.000 0.763 448 L CB -0.820 41.109 42.059 -0.217 0.000 0.890 448 L HN 0.414 nan 8.230 nan 0.000 0.434 449 K N -0.237 119.948 120.400 -0.359 0.000 2.063 449 K HA -0.176 4.167 4.320 0.037 0.000 0.208 449 K C 2.172 178.818 176.600 0.077 0.000 1.048 449 K CA 1.891 58.013 56.287 -0.275 0.000 0.928 449 K CB 0.015 32.178 32.500 -0.563 0.000 0.713 449 K HN 0.199 nan 8.250 nan 0.000 0.442 450 S N 0.654 116.406 115.700 0.086 0.000 2.402 450 S HA -0.075 4.417 4.470 0.037 0.000 0.229 450 S C 1.845 176.448 174.600 0.005 0.000 1.021 450 S CA 1.001 59.242 58.200 0.068 0.000 0.974 450 S CB -0.168 63.020 63.200 -0.020 0.000 0.800 450 S HN 0.244 nan 8.310 nan 0.000 0.484 451 I N 1.459 122.015 120.570 -0.024 0.000 2.252 451 I HA -0.130 4.062 4.170 0.037 0.000 0.245 451 I C 1.961 178.067 176.117 -0.017 0.000 1.102 451 I CA 1.087 62.366 61.300 -0.035 0.000 1.385 451 I CB -0.329 37.639 38.000 -0.054 0.000 1.064 451 I HN 0.241 nan 8.210 nan 0.000 0.414 452 I N 0.149 120.715 120.570 -0.006 0.000 2.361 452 I HA -0.282 3.910 4.170 0.037 0.000 0.251 452 I C 2.480 178.627 176.117 0.051 0.000 1.133 452 I CA 1.021 62.326 61.300 0.009 0.000 1.413 452 I CB -0.316 37.683 38.000 -0.002 0.000 1.073 452 I HN 0.280 nan 8.210 nan 0.000 0.424 453 L N 1.153 122.431 121.223 0.092 0.000 1.973 453 L HA -0.157 4.205 4.340 0.037 0.000 0.208 453 L C 2.314 179.236 176.870 0.087 0.000 1.073 453 L CA 1.923 56.826 54.840 0.105 0.000 0.746 453 L CB -0.629 41.465 42.059 0.057 0.000 0.891 453 L HN 0.082 nan 8.230 nan 0.000 0.433 454 L N 0.042 121.302 121.223 0.062 0.000 2.056 454 L HA -0.187 4.175 4.340 0.037 0.000 0.207 454 L C 2.542 179.458 176.870 0.077 0.000 1.078 454 L CA 1.745 56.634 54.840 0.081 0.000 0.749 454 L CB -1.016 41.060 42.059 0.029 0.000 0.901 454 L HN 0.571 nan 8.230 nan 0.000 0.433 455 N N -0.012 118.698 118.700 0.016 0.000 2.173 455 N HA -0.140 4.622 4.740 0.037 0.000 0.184 455 N C 1.820 177.328 175.510 -0.003 0.000 1.025 455 N CA 1.479 54.512 53.050 -0.027 0.000 0.852 455 N CB 0.119 38.555 38.487 -0.084 0.000 0.998 455 N HN 0.162 nan 8.380 nan 0.000 0.427 456 S N -0.368 115.338 115.700 0.010 0.000 2.400 456 S HA -0.052 4.440 4.470 0.037 0.000 0.232 456 S C 1.710 176.379 174.600 0.115 0.000 1.025 456 S CA 1.312 59.518 58.200 0.010 0.000 0.993 456 S CB -0.390 62.823 63.200 0.022 0.000 0.808 456 S HN 0.648 nan 8.310 nan 0.000 0.478 457 G N -0.093 108.786 108.800 0.131 0.000 3.020 457 G HA2 0.107 4.089 3.960 0.037 0.000 0.217 457 G HA3 0.107 4.089 3.960 0.037 0.000 0.217 457 G C 1.150 176.278 174.900 0.379 0.000 1.144 457 G CA -0.029 45.149 45.100 0.131 0.000 0.760 457 G HN 0.352 nan 8.290 nan 0.000 0.548 458 V N 1.286 121.394 119.914 0.324 0.000 2.469 458 V HA -0.186 3.956 4.120 0.037 0.000 0.251 458 V C 2.384 178.450 176.094 -0.047 0.000 1.064 458 V CA 2.077 64.462 62.300 0.142 0.000 1.066 458 V CB -0.408 31.492 31.823 0.129 0.000 0.667 458 V HN 0.679 nan 8.190 nan 0.000 0.461 459 Y N -0.678 119.582 120.300 -0.066 0.000 2.511 459 Y HA 0.227 4.793 4.550 0.026 0.000 0.279 459 Y C 1.997 177.892 175.900 -0.008 0.000 1.157 459 Y CA 0.914 58.977 58.100 -0.063 0.000 1.300 459 Y CB -1.202 37.248 38.460 -0.015 0.000 1.052 459 Y HN 0.178 nan 8.280 nan 0.000 0.529 460 T N -0.054 114.430 114.554 -0.116 0.000 3.176 460 T HA 0.183 4.555 4.350 0.037 0.000 0.263 460 T C 0.373 175.177 174.700 0.174 0.000 1.021 460 T CA 0.212 62.256 62.100 -0.093 0.000 0.905 460 T CB -0.994 67.806 68.868 -0.115 0.000 1.057 460 T HN 0.452 nan 8.240 nan 0.000 0.558 461 F N -0.442 119.584 119.950 0.125 0.000 2.819 461 F HA 0.663 5.212 4.527 0.036 0.000 0.325 461 F C -0.199 175.628 175.800 0.046 0.000 1.041 461 F CA -0.732 57.283 58.000 0.025 0.000 1.184 461 F CB 0.479 39.512 39.000 0.055 0.000 1.019 461 F HN 0.099 nan 8.300 nan 0.000 0.590 469 L N -1.153 120.095 121.223 0.041 0.000 2.151 469 L HA 0.053 4.415 4.340 0.037 0.000 0.215 469 L C 2.105 178.979 176.870 0.008 0.000 1.084 469 L CA 2.080 56.919 54.840 -0.001 0.000 0.764 469 L CB -0.558 41.495 42.059 -0.010 0.000 0.891 469 L HN 0.252 nan 8.230 nan 0.000 0.435 470 E N 0.012 120.240 120.200 0.047 0.000 2.307 470 E HA -0.049 4.323 4.350 0.037 0.000 0.195 470 E C 2.020 178.696 176.600 0.127 0.000 0.975 470 E CA 0.506 56.942 56.400 0.060 0.000 0.878 470 E CB 0.296 30.018 29.700 0.038 0.000 0.845 470 E HN 0.666 nan 8.360 nan 0.000 0.488 471 E N 1.035 121.339 120.200 0.175 0.000 2.028 471 E HA -0.155 4.217 4.350 0.037 0.000 0.191 471 E C 1.964 178.751 176.600 0.312 0.000 0.988 471 E CA 0.850 57.428 56.400 0.298 0.000 0.799 471 E CB 0.063 29.941 29.700 0.296 0.000 0.755 471 E HN -0.002 nan 8.360 nan 0.000 0.447 472 K N 0.926 121.466 120.400 0.234 0.000 2.007 472 K HA -0.308 4.034 4.320 0.037 0.000 0.231 472 K C 1.450 178.016 176.600 -0.055 0.000 1.044 472 K CA 2.476 58.765 56.287 0.004 0.000 0.996 472 K CB -0.407 31.979 32.500 -0.191 0.000 0.738 472 K HN 0.016 nan 8.250 nan 0.000 0.447 473 D N -1.221 119.115 120.400 -0.107 0.000 2.378 473 D HA -0.094 4.568 4.640 0.037 0.000 0.222 473 D C 1.572 177.941 176.300 0.115 0.000 0.980 473 D CA 1.044 55.008 54.000 -0.061 0.000 0.907 473 D CB -0.061 40.706 40.800 -0.055 0.000 0.899 473 D HN 0.539 nan 8.370 nan 0.000 0.527 474 H N -0.762 118.354 119.070 0.078 0.000 2.525 474 H HA 0.177 4.756 4.556 0.037 0.000 0.275 474 H C 1.796 177.193 175.328 0.115 0.000 0.984 474 H CA 0.621 56.717 56.048 0.081 0.000 1.264 474 H CB -0.122 29.673 29.762 0.055 0.000 1.432 474 H HN 0.081 nan 8.280 nan 0.000 0.549 475 I N 0.310 120.717 120.570 -0.272 0.000 2.353 475 I HA -0.206 3.986 4.170 0.037 0.000 0.248 475 I C 1.761 177.890 176.117 0.019 0.000 1.119 475 I CA 1.203 62.408 61.300 -0.157 0.000 1.417 475 I CB -0.366 37.714 38.000 0.133 0.000 1.078 475 I HN 0.390 nan 8.210 nan 0.000 0.421 476 H N 0.398 119.432 119.070 -0.060 0.000 2.423 476 H HA -0.022 4.555 4.556 0.036 0.000 0.297 476 H C 2.190 177.501 175.328 -0.028 0.000 1.075 476 H CA 1.051 57.079 56.048 -0.033 0.000 1.342 476 H CB -0.010 29.742 29.762 -0.016 0.000 1.395 476 H HN -0.009 nan 8.280 nan 0.000 0.530 477 R N 0.167 120.725 120.500 0.097 0.000 2.193 477 R HA -0.003 4.359 4.340 0.037 0.000 0.213 477 R C 1.880 178.195 176.300 0.025 0.000 1.055 477 R CA 0.422 56.560 56.100 0.064 0.000 0.995 477 R CB -0.142 30.214 30.300 0.093 0.000 0.893 477 R HN 0.252 nan 8.270 nan 0.000 0.459 478 V N 0.421 120.326 119.914 -0.015 0.000 2.500 478 V HA -0.128 4.015 4.120 0.037 0.000 0.243 478 V C 2.157 178.230 176.094 -0.035 0.000 1.039 478 V CA 0.687 62.970 62.300 -0.027 0.000 1.053 478 V CB -0.356 31.429 31.823 -0.063 0.000 0.695 478 V HN 0.097 nan 8.190 nan 0.000 0.463 479 L N 0.511 121.703 121.223 -0.051 0.000 2.131 479 L HA -0.139 4.223 4.340 0.037 0.000 0.210 479 L C 1.995 178.832 176.870 -0.056 0.000 1.092 479 L CA 1.844 56.643 54.840 -0.069 0.000 0.759 479 L CB -1.006 40.981 42.059 -0.121 0.000 0.903 479 L HN 0.316 nan 8.230 nan 0.000 0.435 480 D N -0.770 119.608 120.400 -0.037 0.000 2.078 480 D HA -0.165 4.497 4.640 0.037 0.000 0.193 480 D C 2.155 178.447 176.300 -0.013 0.000 0.990 480 D CA 0.801 54.789 54.000 -0.020 0.000 0.827 480 D CB -0.048 40.753 40.800 0.000 0.000 0.975 480 D HN -0.004 nan 8.370 nan 0.000 0.451 481 K N 0.662 121.057 120.400 -0.008 0.000 2.097 481 K HA -0.160 4.182 4.320 0.037 0.000 0.214 481 K C 2.208 178.797 176.600 -0.018 0.000 1.052 481 K CA 0.822 57.104 56.287 -0.010 0.000 0.932 481 K CB -0.833 31.661 32.500 -0.010 0.000 0.716 481 K HN 0.324 nan 8.250 nan 0.000 0.455 482 I N 0.585 121.138 120.570 -0.027 0.000 2.394 482 I HA -0.243 3.949 4.170 0.037 0.000 0.251 482 I C 2.347 178.450 176.117 -0.025 0.000 1.136 482 I CA 1.661 62.941 61.300 -0.033 0.000 1.425 482 I CB -0.645 37.329 38.000 -0.043 0.000 1.079 482 I HN 0.307 nan 8.210 nan 0.000 0.425 483 T N -2.016 112.525 114.554 -0.021 0.000 2.904 483 T HA -0.147 4.225 4.350 0.037 0.000 0.267 483 T C 1.480 176.185 174.700 0.008 0.000 1.059 483 T CA 1.358 63.452 62.100 -0.011 0.000 1.137 483 T CB -0.231 68.627 68.868 -0.015 0.000 0.879 483 T HN 0.161 nan 8.240 nan 0.000 0.467 484 D N 1.462 121.868 120.400 0.010 0.000 2.084 484 D HA -0.036 4.626 4.640 0.037 0.000 0.194 484 D C 2.475 178.804 176.300 0.049 0.000 0.990 484 D CA 1.889 55.908 54.000 0.031 0.000 0.826 484 D CB -0.869 39.944 40.800 0.023 0.000 0.971 484 D HN 0.443 nan 8.370 nan 0.000 0.453 485 T N 1.189 115.749 114.554 0.011 0.000 2.624 485 T HA -0.212 4.160 4.350 0.037 0.000 0.268 485 T C 1.937 176.658 174.700 0.036 0.000 1.041 485 T CA 0.909 63.005 62.100 -0.007 0.000 1.159 485 T CB -0.582 68.261 68.868 -0.042 0.000 0.863 485 T HN 0.017 nan 8.240 nan 0.000 0.434 486 L N 0.507 121.739 121.223 0.016 0.000 2.043 486 L HA -0.089 4.273 4.340 0.037 0.000 0.212 486 L C 2.181 179.075 176.870 0.040 0.000 1.075 486 L CA 1.511 56.359 54.840 0.015 0.000 0.752 486 L CB -0.674 41.382 42.059 -0.005 0.000 0.891 486 L HN 0.207 nan 8.230 nan 0.000 0.432 487 I N -1.120 119.481 120.570 0.053 0.000 2.202 487 I HA -0.287 3.905 4.170 0.037 0.000 0.242 487 I C 2.520 178.680 176.117 0.072 0.000 1.091 487 I CA 1.407 62.739 61.300 0.054 0.000 1.368 487 I CB -1.561 36.469 38.000 0.050 0.000 1.058 487 I HN 0.454 nan 8.210 nan 0.000 0.410 488 H N 1.226 120.295 119.070 -0.001 0.000 2.460 488 H HA -0.142 4.436 4.556 0.036 0.000 0.297 488 H C 2.153 177.480 175.328 -0.002 0.000 1.103 488 H CA 1.395 57.443 56.048 -0.000 0.000 1.292 488 H CB 0.099 29.860 29.762 -0.001 0.000 1.376 488 H HN 0.281 nan 8.280 nan 0.000 0.531 489 L N -0.453 120.884 121.223 0.190 0.000 2.131 489 L HA -0.109 4.253 4.340 0.037 0.000 0.206 489 L C 2.848 179.746 176.870 0.046 0.000 1.087 489 L CA 0.591 55.505 54.840 0.124 0.000 0.767 489 L CB -0.187 41.918 42.059 0.076 0.000 0.917 489 L HN 0.217 nan 8.230 nan 0.000 0.441 490 M N -0.669 118.947 119.600 0.026 0.000 2.200 490 M HA -0.098 4.404 4.480 0.037 0.000 0.265 490 M C 2.587 178.875 176.300 -0.020 0.000 1.066 490 M CA 1.498 56.799 55.300 0.002 0.000 1.127 490 M CB -0.668 31.933 32.600 0.002 0.000 1.379 490 M HN 0.268 nan 8.290 nan 0.000 0.420 491 A N 1.107 123.901 122.820 -0.043 0.000 1.873 491 A HA -0.232 4.111 4.320 0.037 0.000 0.218 491 A C 2.204 179.741 177.584 -0.078 0.000 1.193 491 A CA 2.232 54.222 52.037 -0.080 0.000 0.629 491 A CB -0.631 18.279 19.000 -0.149 0.000 0.826 491 A HN 0.330 nan 8.150 nan 0.000 0.447 492 K N -0.468 119.884 120.400 -0.081 0.000 2.211 492 K HA 0.137 4.479 4.320 0.037 0.000 0.203 492 K C 1.820 178.411 176.600 -0.015 0.000 1.050 492 K CA 1.052 57.309 56.287 -0.050 0.000 0.945 492 K CB -0.328 32.170 32.500 -0.005 0.000 0.732 492 K HN 0.401 nan 8.250 nan 0.000 0.451 493 A N -0.380 122.435 122.820 -0.007 0.000 2.209 493 A HA 0.171 4.513 4.320 0.037 0.000 0.212 493 A C 1.250 178.829 177.584 -0.010 0.000 1.158 493 A CA 0.938 52.974 52.037 -0.001 0.000 0.742 493 A CB -0.590 18.413 19.000 0.004 0.000 0.790 493 A HN 0.412 nan 8.150 nan 0.000 0.472 494 G N -1.724 107.064 108.800 -0.020 0.000 2.142 494 G HA2 -0.148 3.834 3.960 0.037 0.000 0.225 494 G HA3 -0.148 3.834 3.960 0.037 0.000 0.225 494 G C -0.233 174.653 174.900 -0.023 0.000 1.015 494 G CA 0.102 45.189 45.100 -0.022 0.000 0.716 494 G HN 0.343 nan 8.290 nan 0.000 0.508 495 L N 1.790 122.998 121.223 -0.025 0.000 2.349 495 L HA 0.573 4.935 4.340 0.037 0.000 0.275 495 L C 1.544 178.393 176.870 -0.035 0.000 1.115 495 L CA 0.460 55.282 54.840 -0.029 0.000 0.820 495 L CB 1.160 43.202 42.059 -0.029 0.000 1.135 495 L HN 0.422 nan 8.230 nan 0.000 0.445 496 T N 0.251 114.781 114.554 -0.039 0.000 2.926 496 T HA 0.082 4.454 4.350 0.037 0.000 0.307 496 T C 1.499 176.169 174.700 -0.049 0.000 1.059 496 T CA -0.554 61.522 62.100 -0.039 0.000 1.122 496 T CB 0.448 69.293 68.868 -0.039 0.000 0.972 496 T HN 0.561 nan 8.240 nan 0.000 0.545 497 L N 1.189 122.394 121.223 -0.029 0.000 2.151 497 L HA -0.244 4.118 4.340 0.037 0.000 0.215 497 L C 2.759 179.602 176.870 -0.045 0.000 1.084 497 L CA 1.898 56.733 54.840 -0.009 0.000 0.764 497 L CB -0.363 41.709 42.059 0.022 0.000 0.891 497 L HN 0.859 nan 8.230 nan 0.000 0.435 498 Q N -1.411 118.320 119.800 -0.115 0.000 2.302 498 Q HA -0.155 4.207 4.340 0.037 0.000 0.202 498 Q C 2.049 177.783 176.000 -0.442 0.000 0.936 498 Q CA 0.707 56.316 55.803 -0.324 0.000 0.886 498 Q CB 0.196 28.846 28.738 -0.147 0.000 0.986 498 Q HN 0.648 nan 8.270 nan 0.000 0.487 499 Q N 0.356 120.024 119.800 -0.220 0.000 2.123 499 Q HA -0.162 4.200 4.340 0.037 0.000 0.199 499 Q C 2.013 177.925 176.000 -0.146 0.000 0.966 499 Q CA 0.954 56.660 55.803 -0.162 0.000 0.845 499 Q CB 0.082 28.768 28.738 -0.086 0.000 0.907 499 Q HN 0.394 nan 8.270 nan 0.000 0.439 500 Q N 0.120 119.850 119.800 -0.117 0.000 2.014 500 Q HA -0.241 4.121 4.340 0.037 0.000 0.207 500 Q C 2.194 178.184 176.000 -0.016 0.000 0.993 500 Q CA 1.914 57.688 55.803 -0.048 0.000 0.850 500 Q CB -0.479 28.252 28.738 -0.012 0.000 0.916 500 Q HN 0.710 nan 8.270 nan 0.000 0.417 501 H N -0.343 118.727 119.070 -0.001 0.000 2.428 501 H HA 0.001 4.578 4.556 0.036 0.000 0.296 501 H C 1.699 177.027 175.328 0.000 0.000 1.062 501 H CA 0.884 56.931 56.048 -0.002 0.000 1.350 501 H CB -0.001 29.759 29.762 -0.003 0.000 1.403 501 H HN 0.311 nan 8.280 nan 0.000 0.533 502 Q N 0.767 120.434 119.800 -0.222 0.000 2.050 502 Q HA -0.123 4.239 4.340 0.037 0.000 0.202 502 Q C 2.626 178.624 176.000 -0.003 0.000 0.980 502 Q CA 1.541 57.298 55.803 -0.077 0.000 0.840 502 Q CB 0.019 28.663 28.738 -0.157 0.000 0.898 502 Q HN 0.441 nan 8.270 nan 0.000 0.424 503 R N 0.318 120.807 120.500 -0.019 0.000 2.073 503 R HA -0.121 4.241 4.340 0.037 0.000 0.229 503 R C 2.261 178.577 176.300 0.026 0.000 1.120 503 R CA 0.636 56.742 56.100 0.009 0.000 0.967 503 R CB -0.231 30.068 30.300 -0.001 0.000 0.862 503 R HN 0.197 nan 8.270 nan 0.000 0.436 504 L N 1.022 122.263 121.223 0.029 0.000 2.051 504 L HA -0.207 4.155 4.340 0.037 0.000 0.214 504 L C 2.213 179.104 176.870 0.035 0.000 1.076 504 L CA 2.357 57.217 54.840 0.034 0.000 0.758 504 L CB -0.632 41.456 42.059 0.049 0.000 0.890 504 L HN 0.292 nan 8.230 nan 0.000 0.433 505 A N -1.653 121.196 122.820 0.048 0.000 1.929 505 A HA -0.206 4.136 4.320 0.037 0.000 0.216 505 A C 2.178 179.782 177.584 0.034 0.000 1.176 505 A CA 1.486 53.547 52.037 0.039 0.000 0.628 505 A CB -0.477 18.557 19.000 0.057 0.000 0.816 505 A HN 0.641 nan 8.150 nan 0.000 0.444 506 Q N -0.294 119.533 119.800 0.044 0.000 2.050 506 Q HA -0.107 4.255 4.340 0.037 0.000 0.202 506 Q C 2.067 178.116 176.000 0.082 0.000 0.980 506 Q CA 1.540 57.379 55.803 0.060 0.000 0.840 506 Q CB -0.339 28.438 28.738 0.065 0.000 0.898 506 Q HN 0.679 nan 8.270 nan 0.000 0.424 507 L N -0.180 121.088 121.223 0.075 0.000 2.017 507 L HA -0.216 4.146 4.340 0.037 0.000 0.208 507 L C 2.061 178.974 176.870 0.071 0.000 1.073 507 L CA 0.739 55.635 54.840 0.093 0.000 0.745 507 L CB -0.386 41.700 42.059 0.045 0.000 0.894 507 L HN 0.252 nan 8.230 nan 0.000 0.432 508 L N -0.949 120.290 121.223 0.027 0.000 2.291 508 L HA -0.146 4.216 4.340 0.037 0.000 0.214 508 L C 2.119 178.974 176.870 -0.026 0.000 1.120 508 L CA 1.182 56.020 54.840 -0.004 0.000 0.799 508 L CB -0.596 41.451 42.059 -0.020 0.000 0.925 508 L HN 0.152 nan 8.230 nan 0.000 0.446 509 L N -1.558 119.652 121.223 -0.022 0.000 2.341 509 L HA -0.020 4.342 4.340 0.037 0.000 0.214 509 L C 2.133 178.911 176.870 -0.152 0.000 1.115 509 L CA 1.196 55.984 54.840 -0.087 0.000 0.820 509 L CB -0.373 41.655 42.059 -0.053 0.000 0.944 509 L HN 0.142 nan 8.230 nan 0.000 0.452 510 I N -1.365 119.207 120.570 0.002 0.000 2.333 510 I HA -0.231 3.961 4.170 0.037 0.000 0.246 510 I C 2.153 178.296 176.117 0.043 0.000 1.106 510 I CA 0.716 62.072 61.300 0.094 0.000 1.411 510 I CB -0.200 37.930 38.000 0.216 0.000 1.082 510 I HN 0.095 nan 8.210 nan 0.000 0.420 511 L N -0.348 120.896 121.223 0.035 0.000 2.197 511 L HA -0.297 4.065 4.340 0.037 0.000 0.215 511 L C 2.539 179.393 176.870 -0.027 0.000 1.095 511 L CA 1.520 56.370 54.840 0.017 0.000 0.764 511 L CB -0.824 41.230 42.059 -0.009 0.000 0.897 511 L HN 0.312 nan 8.230 nan 0.000 0.436 512 S N -1.394 114.244 115.700 -0.104 0.000 2.395 512 S HA -0.124 4.368 4.470 0.037 0.000 0.225 512 S C 1.939 176.499 174.600 -0.067 0.000 1.027 512 S CA 0.449 58.568 58.200 -0.135 0.000 0.965 512 S CB -0.125 62.932 63.200 -0.239 0.000 0.812 512 S HN 0.464 nan 8.310 nan 0.000 0.482 513 H N 1.120 120.197 119.070 0.011 0.000 2.421 513 H HA 0.084 4.660 4.556 0.033 0.000 0.298 513 H C 2.070 177.425 175.328 0.045 0.000 1.087 513 H CA 1.337 57.404 56.048 0.031 0.000 1.330 513 H CB -0.418 29.336 29.762 -0.014 0.000 1.388 513 H HN 0.436 nan 8.280 nan 0.000 0.526 514 I N 0.389 121.037 120.570 0.131 0.000 2.439 514 I HA -0.199 3.993 4.170 0.037 0.000 0.251 514 I C 2.649 178.789 176.117 0.039 0.000 1.139 514 I CA 0.823 62.161 61.300 0.063 0.000 1.438 514 I CB -0.058 37.974 38.000 0.053 0.000 1.085 514 I HN 0.043 nan 8.210 nan 0.000 0.427 515 R N 0.288 120.815 120.500 0.045 0.000 2.148 515 R HA -0.212 4.150 4.340 0.037 0.000 0.227 515 R C 2.305 178.653 176.300 0.081 0.000 1.103 515 R CA 1.468 57.590 56.100 0.036 0.000 0.983 515 R CB -0.449 29.863 30.300 0.019 0.000 0.874 515 R HN 0.359 nan 8.270 nan 0.000 0.451 516 H N -0.568 118.511 119.070 0.015 0.000 2.363 516 H HA 0.087 4.654 4.556 0.018 0.000 0.301 516 H C 1.717 177.055 175.328 0.017 0.000 1.074 516 H CA 2.190 58.255 56.048 0.028 0.000 1.354 516 H CB -0.007 29.791 29.762 0.061 0.000 1.397 516 H HN 0.135 nan 8.280 nan 0.000 0.516 517 M N -0.844 118.741 119.600 -0.024 0.000 2.067 517 M HA -0.208 4.294 4.480 0.037 0.000 0.260 517 M C 2.634 178.867 176.300 -0.111 0.000 1.069 517 M CA 1.898 57.142 55.300 -0.092 0.000 1.117 517 M CB -0.363 32.215 32.600 -0.037 0.000 1.334 517 M HN 0.313 nan 8.290 nan 0.000 0.407 518 S N 0.450 116.091 115.700 -0.098 0.000 2.380 518 S HA -0.234 4.258 4.470 0.037 0.000 0.229 518 S C 1.463 175.973 174.600 -0.151 0.000 1.043 518 S CA 2.272 60.380 58.200 -0.154 0.000 1.038 518 S CB -0.628 62.482 63.200 -0.150 0.000 0.872 518 S HN 0.554 nan 8.310 nan 0.000 0.456 519 N N -0.157 118.484 118.700 -0.098 0.000 2.171 519 N HA -0.036 4.726 4.740 0.037 0.000 0.184 519 N C 1.818 177.277 175.510 -0.085 0.000 1.021 519 N CA 0.974 53.986 53.050 -0.063 0.000 0.854 519 N CB -0.008 38.472 38.487 -0.011 0.000 0.994 519 N HN 0.248 nan 8.380 nan 0.000 0.426 520 K N 0.684 120.997 120.400 -0.144 0.000 2.025 520 K HA -0.013 4.329 4.320 0.037 0.000 0.207 520 K C 2.091 178.681 176.600 -0.017 0.000 1.049 520 K CA 1.005 57.226 56.287 -0.110 0.000 0.933 520 K CB -0.941 31.449 32.500 -0.185 0.000 0.714 520 K HN 0.205 nan 8.250 nan 0.000 0.438 521 G N 1.060 109.842 108.800 -0.031 0.000 2.422 521 G HA2 -0.257 3.725 3.960 0.037 0.000 0.218 521 G HA3 -0.257 3.725 3.960 0.037 0.000 0.218 521 G C 1.613 176.510 174.900 -0.004 0.000 1.146 521 G CA 0.914 46.020 45.100 0.010 0.000 0.769 521 G HN 0.223 nan 8.290 nan 0.000 0.547 522 M N 0.504 120.055 119.600 -0.082 0.000 2.213 522 M HA 0.076 4.578 4.480 0.037 0.000 0.263 522 M C 2.174 178.502 176.300 0.047 0.000 1.062 522 M CA 1.418 56.665 55.300 -0.089 0.000 1.105 522 M CB -0.174 32.287 32.600 -0.231 0.000 1.385 522 M HN 0.320 nan 8.290 nan 0.000 0.417 523 E N -1.641 118.596 120.200 0.061 0.000 2.112 523 E HA -0.195 4.177 4.350 0.037 0.000 0.190 523 E C 1.992 178.716 176.600 0.207 0.000 0.979 523 E CA 0.906 57.372 56.400 0.110 0.000 0.814 523 E CB -0.233 29.497 29.700 0.051 0.000 0.762 523 E HN 0.546 nan 8.360 nan 0.000 0.460 524 H N 0.998 120.103 119.070 0.058 0.000 2.293 524 H HA -0.118 4.460 4.556 0.036 0.000 0.300 524 H C 2.112 177.487 175.328 0.077 0.000 1.082 524 H CA 1.322 57.405 56.048 0.059 0.000 1.308 524 H CB -0.416 29.367 29.762 0.036 0.000 1.375 524 H HN 0.145 nan 8.280 nan 0.000 0.495 525 L N 0.294 121.621 121.223 0.173 0.000 2.013 525 L HA -0.229 4.133 4.340 0.037 0.000 0.212 525 L C 2.368 179.332 176.870 0.157 0.000 1.073 525 L CA 2.162 57.053 54.840 0.084 0.000 0.753 525 L CB -1.396 40.720 42.059 0.096 0.000 0.890 525 L HN 0.360 nan 8.230 nan 0.000 0.432 526 Y N -0.610 119.746 120.300 0.095 0.000 2.274 526 Y HA -0.212 4.368 4.550 0.049 0.000 0.290 526 Y C 2.531 178.484 175.900 0.088 0.000 1.145 526 Y CA 1.762 59.914 58.100 0.086 0.000 1.203 526 Y CB -0.174 38.333 38.460 0.080 0.000 0.984 526 Y HN 0.269 nan 8.280 nan 0.000 0.533 527 S N 0.001 115.807 115.700 0.176 0.000 2.368 527 S HA -0.177 4.316 4.470 0.037 0.000 0.224 527 S C 1.907 176.520 174.600 0.022 0.000 1.029 527 S CA 1.487 59.741 58.200 0.090 0.000 0.988 527 S CB -0.240 63.042 63.200 0.136 0.000 0.838 527 S HN 0.434 nan 8.310 nan 0.000 0.462 528 M N 1.549 121.198 119.600 0.082 0.000 2.117 528 M HA -0.070 4.432 4.480 0.037 0.000 0.262 528 M C 2.139 178.417 176.300 -0.037 0.000 1.065 528 M CA 1.394 56.717 55.300 0.038 0.000 1.114 528 M CB -1.219 31.404 32.600 0.038 0.000 1.361 528 M HN 0.273 nan 8.290 nan 0.000 0.408 529 K N -0.421 119.927 120.400 -0.087 0.000 2.209 529 K HA -0.144 4.198 4.320 0.037 0.000 0.204 529 K C 1.852 178.345 176.600 -0.177 0.000 1.048 529 K CA 1.243 57.452 56.287 -0.131 0.000 0.940 529 K CB 0.047 32.447 32.500 -0.165 0.000 0.729 529 K HN 0.324 nan 8.250 nan 0.000 0.451 530 C N 0.342 119.503 119.300 -0.233 0.000 2.590 530 C HA 0.138 4.620 4.460 0.037 0.000 0.272 530 C C 1.920 176.858 174.990 -0.087 0.000 1.338 530 C CA 0.163 59.061 59.018 -0.201 0.000 1.746 530 C CB -0.191 27.381 27.740 -0.280 0.000 2.020 530 C HN 0.460 nan 8.230 nan 0.000 0.531 531 K N 1.023 121.388 120.400 -0.058 0.000 2.410 531 K HA 0.151 4.493 4.320 0.037 0.000 0.200 531 K C 0.558 177.145 176.600 -0.021 0.000 1.023 531 K CA 0.292 56.564 56.287 -0.025 0.000 1.149 531 K CB -0.585 31.911 32.500 -0.006 0.000 0.859 531 K HN 0.343 nan 8.250 nan 0.000 0.514 532 N N 0.347 119.027 118.700 -0.034 0.000 2.693 532 N HA -0.204 4.559 4.740 0.037 0.000 0.249 532 N C 0.927 176.430 175.510 -0.012 0.000 1.119 532 N CA 0.896 53.932 53.050 -0.024 0.000 0.717 532 N CB -1.303 37.173 38.487 -0.019 0.000 1.071 532 N HN 0.363 nan 8.380 nan 0.000 0.555 533 V N -1.654 118.256 119.914 -0.006 0.000 2.379 533 V HA -0.002 4.140 4.120 0.037 0.000 0.245 533 V C 1.070 177.165 176.094 0.002 0.000 1.044 533 V CA 1.964 64.266 62.300 0.002 0.000 1.036 533 V CB 0.058 31.887 31.823 0.011 0.000 0.664 533 V HN 0.161 nan 8.190 nan 0.000 0.453 534 V N -3.157 116.755 119.914 -0.002 0.000 2.876 534 V HA 0.786 4.928 4.120 0.037 0.000 0.312 534 V C -2.903 173.188 176.094 -0.005 0.000 1.085 534 V CA -2.364 59.936 62.300 -0.001 0.000 0.945 534 V CB 0.867 32.690 31.823 -0.000 0.000 1.017 534 V HN 0.284 nan 8.190 nan 0.000 0.428 535 P HA 0.641 nan 4.420 nan 0.000 0.277 535 P C -1.155 176.144 177.300 -0.002 0.000 1.240 535 P CA -0.344 62.754 63.100 -0.004 0.000 0.798 535 P CB 0.769 32.469 31.700 -0.001 0.000 0.979 536 L N 0.721 121.942 121.223 -0.004 0.000 2.385 536 L HA 0.377 4.739 4.340 0.037 0.000 0.273 536 L C 0.502 177.366 176.870 -0.010 0.000 0.990 536 L CA -1.031 53.807 54.840 -0.004 0.000 0.821 536 L CB 1.991 44.051 42.059 0.001 0.000 1.279 536 L HN 0.358 nan 8.230 nan 0.000 0.412 537 S N 1.392 117.083 115.700 -0.016 0.000 2.642 537 S HA -0.099 4.393 4.470 0.037 0.000 0.308 537 S C 1.088 175.670 174.600 -0.030 0.000 1.255 537 S CA -0.204 57.982 58.200 -0.023 0.000 1.057 537 S CB 0.174 63.353 63.200 -0.034 0.000 0.785 537 S HN 0.715 nan 8.310 nan 0.000 0.500 538 D N 3.216 123.603 120.400 -0.022 0.000 2.239 538 D HA -0.174 4.488 4.640 0.037 0.000 0.202 538 D C 1.606 177.886 176.300 -0.034 0.000 0.993 538 D CA 1.317 55.306 54.000 -0.019 0.000 0.874 538 D CB -0.016 40.777 40.800 -0.011 0.000 0.922 538 D HN 0.592 nan 8.370 nan 0.000 0.464 539 L N 0.521 121.711 121.223 -0.055 0.000 2.072 539 L HA -0.057 4.305 4.340 0.037 0.000 0.205 539 L C 2.228 179.007 176.870 -0.152 0.000 1.079 539 L CA 1.145 55.931 54.840 -0.091 0.000 0.752 539 L CB -0.411 41.589 42.059 -0.098 0.000 0.906 539 L HN -0.056 nan 8.230 nan 0.000 0.436 540 L N -1.122 120.007 121.223 -0.156 0.000 2.131 540 L HA -0.203 4.159 4.340 0.037 0.000 0.210 540 L C 2.410 179.228 176.870 -0.088 0.000 1.092 540 L CA 1.049 55.769 54.840 -0.200 0.000 0.759 540 L CB -0.305 41.685 42.059 -0.115 0.000 0.903 540 L HN 0.310 nan 8.230 nan 0.000 0.435 541 L N -0.816 120.387 121.223 -0.034 0.000 2.131 541 L HA -0.226 4.136 4.340 0.037 0.000 0.210 541 L C 2.353 179.247 176.870 0.039 0.000 1.092 541 L CA 1.269 56.120 54.840 0.020 0.000 0.759 541 L CB -0.301 41.767 42.059 0.015 0.000 0.903 541 L HN 0.296 nan 8.230 nan 0.000 0.435 542 E N -0.933 119.267 120.200 0.000 0.000 2.285 542 E HA -0.148 4.224 4.350 0.037 0.000 0.194 542 E C 2.131 178.756 176.600 0.042 0.000 0.997 542 E CA 0.652 57.064 56.400 0.020 0.000 0.845 542 E CB 0.137 29.832 29.700 -0.009 0.000 0.782 542 E HN 0.371 nan 8.360 nan 0.000 0.491 543 M N 0.087 119.669 119.600 -0.029 0.000 2.287 543 M HA -0.012 4.490 4.480 0.037 0.000 0.266 543 M C 2.182 178.695 176.300 0.355 0.000 1.079 543 M CA 0.977 56.276 55.300 -0.001 0.000 1.146 543 M CB -0.575 31.635 32.600 -0.650 0.000 1.374 543 M HN 0.150 nan 8.290 nan 0.000 0.435 544 L N 0.195 121.580 121.223 0.270 0.000 2.217 544 L HA -0.164 4.198 4.340 0.037 0.000 0.211 544 L C 2.072 179.134 176.870 0.321 0.000 1.107 544 L CA 1.072 56.103 54.840 0.319 0.000 0.783 544 L CB -0.270 41.953 42.059 0.273 0.000 0.919 544 L HN 0.350 nan 8.230 nan 0.000 0.442 545 D N -0.165 120.386 120.400 0.252 0.000 2.323 545 D HA -0.089 4.573 4.640 0.037 0.000 0.209 545 D C 1.799 178.217 176.300 0.197 0.000 0.973 545 D CA 0.878 55.000 54.000 0.203 0.000 0.874 545 D CB 0.576 41.463 40.800 0.145 0.000 0.930 545 D HN 0.306 nan 8.370 nan 0.000 0.521 546 A N -0.117 122.859 122.820 0.260 0.000 2.066 546 A HA -0.021 4.321 4.320 0.037 0.000 0.218 546 A C 0.493 178.162 177.584 0.142 0.000 1.157 546 A CA 0.607 52.773 52.037 0.214 0.000 0.670 546 A CB -0.343 18.811 19.000 0.257 0.000 0.804 546 A HN 0.275 nan 8.150 nan 0.000 0.453 547 H N -2.117 117.044 119.070 0.151 0.000 2.496 547 H HA 0.795 5.369 4.556 0.030 0.000 0.342 547 H C 0.190 175.541 175.328 0.039 0.000 1.170 547 H CA -0.232 55.876 56.048 0.100 0.000 1.274 547 H CB 0.922 30.749 29.762 0.108 0.000 1.538 547 H HN 0.293 nan 8.280 nan 0.000 0.542 548 R N 0.000 120.558 120.500 0.097 0.000 2.786 548 R HA 0.000 4.362 4.340 0.037 0.000 0.208 548 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 548 R CB 0.000 30.303 30.300 0.005 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535