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_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDX XXPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLX XTLKSLEEKD 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 0.000 175.470 175.510 -0.066 0.000 1.280 304 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 304 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 305 S N 0.938 116.614 115.700 -0.040 0.000 2.317 305 S HA 0.384 4.763 4.470 -0.152 0.000 0.144 305 S C -0.282 174.329 174.600 0.019 0.000 1.660 305 S CA -0.445 57.743 58.200 -0.020 0.000 1.273 305 S CB 0.172 63.362 63.200 -0.017 0.000 1.330 305 S HN 0.253 nan 8.310 nan 0.000 0.395 306 L N 2.161 123.391 121.223 0.011 0.000 2.629 306 L HA 0.458 4.707 4.340 -0.152 0.000 0.230 306 L C 2.098 178.981 176.870 0.021 0.000 1.151 306 L CA 0.605 55.453 54.840 0.013 0.000 0.924 306 L CB -0.110 41.951 42.059 0.003 0.000 1.137 306 L HN 0.668 nan 8.230 nan 0.000 0.457 307 A N -0.411 122.433 122.820 0.040 0.000 2.066 307 A HA -0.087 4.141 4.320 -0.152 0.000 0.218 307 A C 2.167 179.772 177.584 0.035 0.000 1.157 307 A CA 1.044 53.105 52.037 0.039 0.000 0.670 307 A CB -0.439 18.599 19.000 0.063 0.000 0.804 307 A HN 0.475 nan 8.150 nan 0.000 0.453 308 L N -0.038 121.214 121.223 0.047 0.000 2.156 308 L HA -0.045 4.204 4.340 -0.152 0.000 0.208 308 L C 1.958 178.837 176.870 0.016 0.000 1.095 308 L CA 1.976 56.838 54.840 0.037 0.000 0.770 308 L CB -0.166 41.924 42.059 0.052 0.000 0.914 308 L HN 0.376 nan 8.230 nan 0.000 0.439 309 S N -0.559 115.147 115.700 0.011 0.000 2.679 309 S HA 0.243 4.622 4.470 -0.152 0.000 0.233 309 S C 0.364 174.961 174.600 -0.005 0.000 0.951 309 S CA -0.676 57.525 58.200 0.001 0.000 0.973 309 S CB -0.684 62.516 63.200 0.001 0.000 0.778 309 S HN 0.269 nan 8.310 nan 0.000 0.477 310 L N 1.832 123.051 121.223 -0.006 0.000 2.417 310 L HA 0.378 4.626 4.340 -0.152 0.000 0.268 310 L C 0.951 177.805 176.870 -0.027 0.000 1.158 310 L CA 0.414 55.246 54.840 -0.013 0.000 0.819 310 L CB 0.964 43.016 42.059 -0.011 0.000 1.112 310 L HN 0.143 nan 8.230 nan 0.000 0.458 311 T N 1.172 115.705 114.554 -0.035 0.000 2.899 311 T HA 0.368 4.627 4.350 -0.152 0.000 0.284 311 T C 1.242 175.894 174.700 -0.080 0.000 1.004 311 T CA 0.054 62.117 62.100 -0.061 0.000 1.043 311 T CB 1.325 70.159 68.868 -0.057 0.000 1.013 311 T HN 0.712 nan 8.240 nan 0.000 0.518 312 A N 2.258 124.989 122.820 -0.150 0.000 1.986 312 A HA -0.109 4.119 4.320 -0.152 0.000 0.220 312 A C 1.961 179.499 177.584 -0.077 0.000 1.171 312 A CA 1.972 53.906 52.037 -0.172 0.000 0.640 312 A CB -0.450 18.281 19.000 -0.449 0.000 0.811 312 A HN 0.860 nan 8.150 nan 0.000 0.451 313 D N -1.227 119.134 120.400 -0.065 0.000 2.301 313 D HA -0.008 4.541 4.640 -0.152 0.000 0.206 313 D C 2.044 178.349 176.300 0.009 0.000 0.979 313 D CA 0.585 54.593 54.000 0.013 0.000 0.874 313 D CB -0.198 40.624 40.800 0.037 0.000 0.968 313 D HN 0.596 nan 8.370 nan 0.000 0.510 314 Q N -0.294 119.501 119.800 -0.008 0.000 2.364 314 Q HA -0.048 4.200 4.340 -0.152 0.000 0.209 314 Q C 1.924 177.923 176.000 -0.002 0.000 0.977 314 Q CA 0.638 56.440 55.803 -0.003 0.000 0.885 314 Q CB 0.244 28.977 28.738 -0.008 0.000 0.941 314 Q HN 0.275 nan 8.270 nan 0.000 0.464 315 M N -0.372 119.225 119.600 -0.006 0.000 2.155 315 M HA -0.094 4.295 4.480 -0.152 0.000 0.258 315 M C 2.251 178.554 176.300 0.005 0.000 1.092 315 M CA 0.855 56.152 55.300 -0.006 0.000 1.153 315 M CB -0.527 32.066 32.600 -0.012 0.000 1.316 315 M HN 0.154 nan 8.290 nan 0.000 0.431 316 V N 0.714 120.638 119.914 0.017 0.000 2.546 316 V HA -0.237 3.792 4.120 -0.152 0.000 0.254 316 V C 2.432 178.543 176.094 0.028 0.000 1.076 316 V CA 2.509 64.824 62.300 0.025 0.000 1.087 316 V CB -0.430 31.419 31.823 0.042 0.000 0.674 316 V HN 0.691 nan 8.190 nan 0.000 0.470 317 S N -0.531 115.185 115.700 0.027 0.000 2.478 317 S HA 0.150 4.529 4.470 -0.152 0.000 0.222 317 S C 2.013 176.630 174.600 0.028 0.000 1.008 317 S CA 0.872 59.090 58.200 0.030 0.000 0.928 317 S CB -0.021 63.195 63.200 0.028 0.000 0.781 317 S HN 0.736 nan 8.310 nan 0.000 0.518 318 A N 1.928 124.759 122.820 0.018 0.000 1.897 318 A HA 0.291 4.519 4.320 -0.152 0.000 0.215 318 A C 2.242 179.836 177.584 0.016 0.000 1.181 318 A CA 1.073 53.117 52.037 0.012 0.000 0.620 318 A CB -0.673 18.325 19.000 -0.004 0.000 0.821 318 A HN 0.542 nan 8.150 nan 0.000 0.443 319 L N -0.615 120.619 121.223 0.019 0.000 2.209 319 L HA -0.001 4.248 4.340 -0.152 0.000 0.207 319 L C 2.338 179.262 176.870 0.089 0.000 1.094 319 L CA 0.387 55.250 54.840 0.039 0.000 0.790 319 L CB -0.354 41.717 42.059 0.020 0.000 0.932 319 L HN 0.331 nan 8.230 nan 0.000 0.447 320 L N -0.254 121.009 121.223 0.067 0.000 2.191 320 L HA -0.216 4.033 4.340 -0.152 0.000 0.212 320 L C 2.004 178.929 176.870 0.091 0.000 1.103 320 L CA 1.172 56.058 54.840 0.077 0.000 0.769 320 L CB -0.463 41.631 42.059 0.058 0.000 0.908 320 L HN 0.315 nan 8.230 nan 0.000 0.438 321 D N -0.103 120.344 120.400 0.079 0.000 2.194 321 D HA -0.051 4.498 4.640 -0.152 0.000 0.204 321 D C 2.047 178.410 176.300 0.104 0.000 0.964 321 D CA 1.035 55.081 54.000 0.076 0.000 0.846 321 D CB 0.376 41.208 40.800 0.053 0.000 0.962 321 D HN 0.200 nan 8.370 nan 0.000 0.490 322 A N 0.412 123.311 122.820 0.131 0.000 2.119 322 A HA -0.027 4.202 4.320 -0.152 0.000 0.216 322 A C 0.842 178.644 177.584 0.362 0.000 1.152 322 A CA 0.186 52.345 52.037 0.203 0.000 0.708 322 A CB -0.175 18.890 19.000 0.108 0.000 0.805 322 A HN -0.001 nan 8.150 nan 0.000 0.460 323 E N 1.357 121.725 120.200 0.279 0.000 2.765 323 E HA 0.017 4.276 4.350 -0.152 0.000 0.256 323 E C -2.208 174.467 176.600 0.125 0.000 0.935 323 E CA -0.664 55.849 56.400 0.187 0.000 0.954 323 E CB -0.089 29.686 29.700 0.125 0.000 0.908 323 E HN 0.292 nan 8.360 nan 0.000 0.500 324 P HA 0.116 nan 4.420 nan 0.000 0.272 324 P C -2.194 175.105 177.300 -0.002 0.000 1.230 324 P CA -0.875 62.240 63.100 0.024 0.000 0.788 324 P CB -0.157 31.495 31.700 -0.080 0.000 0.949 325 P HA 0.204 nan 4.420 nan 0.000 0.272 325 P C -0.414 176.820 177.300 -0.110 0.000 1.230 325 P CA 0.044 63.111 63.100 -0.056 0.000 0.788 325 P CB 0.713 32.364 31.700 -0.080 0.000 0.949 326 I N 2.360 122.883 120.570 -0.078 0.000 2.269 326 I HA 0.058 4.137 4.170 -0.152 0.000 0.293 326 I C 0.774 176.813 176.117 -0.129 0.000 1.106 326 I CA -0.739 60.496 61.300 -0.107 0.000 1.248 326 I CB 0.194 38.131 38.000 -0.105 0.000 1.444 326 I HN 0.122 nan 8.210 nan 0.000 0.497 327 L N 6.546 127.689 121.223 -0.133 0.000 2.479 327 L HA 0.084 4.333 4.340 -0.152 0.000 0.270 327 L C -0.199 176.638 176.870 -0.056 0.000 1.236 327 L CA 0.606 55.403 54.840 -0.072 0.000 0.823 327 L CB -0.175 41.843 42.059 -0.069 0.000 1.098 327 L HN 0.349 nan 8.230 nan 0.000 0.500 328 Y N -0.492 119.806 120.300 -0.004 0.000 2.549 328 Y HA 0.288 4.748 4.550 -0.151 0.000 0.339 328 Y C 0.577 176.501 175.900 0.039 0.000 1.053 328 Y CA -0.156 57.956 58.100 0.019 0.000 1.105 328 Y CB 2.039 40.514 38.460 0.024 0.000 1.258 328 Y HN 0.562 nan 8.280 nan 0.000 0.478 329 S N 0.875 116.744 115.700 0.282 0.000 2.610 329 S HA 0.163 4.542 4.470 -0.152 0.000 0.273 329 S C 0.494 175.245 174.600 0.253 0.000 1.274 329 S CA -0.577 57.755 58.200 0.220 0.000 1.023 329 S CB 0.565 63.875 63.200 0.183 0.000 0.962 329 S HN 0.704 nan 8.310 nan 0.000 0.523 330 E N 2.734 123.050 120.200 0.193 0.000 2.474 330 E HA 0.077 4.335 4.350 -0.152 0.000 0.195 330 E C 0.155 176.854 176.600 0.164 0.000 1.039 330 E CA -0.305 56.182 56.400 0.145 0.000 0.881 330 E CB -0.534 29.221 29.700 0.092 0.000 0.970 330 E HN 0.633 nan 8.360 nan 0.000 0.486 331 Y N 1.444 121.789 120.300 0.075 0.000 3.053 331 Y HA -0.013 4.446 4.550 -0.151 0.000 0.346 331 Y C 0.106 176.038 175.900 0.054 0.000 1.279 331 Y CA 0.558 58.706 58.100 0.079 0.000 1.513 331 Y CB 0.429 38.960 38.460 0.117 0.000 1.295 331 Y HN 0.008 nan 8.280 nan 0.000 0.642 337 F N 1.137 121.107 119.950 0.033 0.000 2.462 337 F HA 0.439 4.879 4.527 -0.145 0.000 0.360 337 F C 1.379 177.189 175.800 0.018 0.000 1.134 337 F CA -0.083 57.942 58.000 0.041 0.000 1.148 337 F CB 0.650 39.676 39.000 0.043 0.000 1.147 337 F HN 0.203 nan 8.300 nan 0.000 0.550 338 S N 2.365 118.199 115.700 0.223 0.000 2.669 338 S HA 0.185 4.564 4.470 -0.152 0.000 0.270 338 S C 1.304 175.943 174.600 0.066 0.000 1.225 338 S CA -0.516 57.751 58.200 0.111 0.000 0.991 338 S CB 0.775 64.019 63.200 0.074 0.000 0.987 338 S HN 0.726 nan 8.310 nan 0.000 0.552 339 E N 1.552 121.767 120.200 0.025 0.000 2.158 339 E HA 0.072 4.331 4.350 -0.152 0.000 0.191 339 E C 1.650 178.251 176.600 0.002 0.000 0.982 339 E CA 0.947 57.342 56.400 -0.008 0.000 0.823 339 E CB -0.273 29.422 29.700 -0.009 0.000 0.766 339 E HN 0.509 nan 8.360 nan 0.000 0.468 340 A N 1.311 124.142 122.820 0.018 0.000 2.021 340 A HA -0.030 4.199 4.320 -0.152 0.000 0.216 340 A C 2.283 179.885 177.584 0.031 0.000 1.163 340 A CA 1.081 53.130 52.037 0.020 0.000 0.676 340 A CB -0.401 18.610 19.000 0.020 0.000 0.818 340 A HN 0.280 nan 8.150 nan 0.000 0.453 341 S N 0.338 116.070 115.700 0.052 0.000 2.345 341 S HA -0.220 4.158 4.470 -0.152 0.000 0.220 341 S C 2.219 176.871 174.600 0.087 0.000 1.031 341 S CA 1.989 60.241 58.200 0.087 0.000 0.996 341 S CB -0.459 62.825 63.200 0.141 0.000 0.882 341 S HN 0.700 nan 8.310 nan 0.000 0.445 342 M N -0.484 119.143 119.600 0.045 0.000 2.288 342 M HA 0.225 4.614 4.480 -0.152 0.000 0.266 342 M C 2.204 178.459 176.300 -0.075 0.000 1.072 342 M CA 1.441 56.719 55.300 -0.035 0.000 1.132 342 M CB -0.330 32.134 32.600 -0.227 0.000 1.386 342 M HN 0.200 nan 8.290 nan 0.000 0.432 343 M N 0.901 120.466 119.600 -0.058 0.000 2.394 343 M HA 0.036 4.424 4.480 -0.152 0.000 0.264 343 M C 2.065 178.350 176.300 -0.026 0.000 1.073 343 M CA 1.289 56.555 55.300 -0.057 0.000 1.111 343 M CB -0.573 32.008 32.600 -0.032 0.000 1.401 343 M HN 0.659 nan 8.290 nan 0.000 0.448 344 G N 0.743 109.543 108.800 -0.000 0.000 2.446 344 G HA2 -0.212 3.657 3.960 -0.152 0.000 0.217 344 G HA3 -0.212 3.657 3.960 -0.152 0.000 0.217 344 G C 1.482 176.390 174.900 0.013 0.000 1.168 344 G CA 0.480 45.590 45.100 0.016 0.000 0.771 344 G HN 0.353 nan 8.290 nan 0.000 0.551 345 L N -0.501 120.730 121.223 0.014 0.000 1.994 345 L HA -0.069 4.180 4.340 -0.152 0.000 0.208 345 L C 2.789 179.637 176.870 -0.037 0.000 1.071 345 L CA 0.573 55.424 54.840 0.017 0.000 0.745 345 L CB -0.369 41.715 42.059 0.040 0.000 0.892 345 L HN 0.141 nan 8.230 nan 0.000 0.431 346 L N -0.490 120.666 121.223 -0.113 0.000 2.201 346 L HA -0.144 4.105 4.340 -0.152 0.000 0.212 346 L C 2.728 179.565 176.870 -0.055 0.000 1.105 346 L CA 2.136 56.879 54.840 -0.162 0.000 0.775 346 L CB -1.278 40.612 42.059 -0.283 0.000 0.913 346 L HN 0.465 nan 8.230 nan 0.000 0.440 347 T N -3.585 110.954 114.554 -0.025 0.000 3.009 347 T HA -0.094 4.165 4.350 -0.152 0.000 0.258 347 T C 1.688 176.401 174.700 0.022 0.000 1.063 347 T CA 0.773 62.881 62.100 0.013 0.000 1.139 347 T CB -0.434 68.443 68.868 0.015 0.000 0.890 347 T HN 0.370 nan 8.240 nan 0.000 0.471 348 N N 1.355 120.068 118.700 0.022 0.000 2.354 348 N HA -0.011 4.637 4.740 -0.152 0.000 0.179 348 N C 1.909 177.446 175.510 0.044 0.000 1.021 348 N CA 0.389 53.458 53.050 0.032 0.000 0.887 348 N CB -0.418 38.091 38.487 0.037 0.000 0.974 348 N HN 0.374 nan 8.380 nan 0.000 0.437 349 L N 0.947 122.194 121.223 0.040 0.000 2.005 349 L HA -0.011 4.238 4.340 -0.152 0.000 0.207 349 L C 2.424 179.332 176.870 0.063 0.000 1.072 349 L CA 1.717 56.588 54.840 0.052 0.000 0.744 349 L CB -1.023 41.059 42.059 0.038 0.000 0.895 349 L HN 0.225 nan 8.230 nan 0.000 0.433 350 A N -0.446 122.414 122.820 0.067 0.000 1.933 350 A HA -0.310 3.919 4.320 -0.152 0.000 0.218 350 A C 1.905 179.535 177.584 0.075 0.000 1.175 350 A CA 2.046 54.144 52.037 0.101 0.000 0.628 350 A CB -0.733 18.355 19.000 0.147 0.000 0.814 350 A HN 0.587 nan 8.150 nan 0.000 0.444 351 D N -1.108 119.317 120.400 0.041 0.000 2.144 351 D HA -0.112 4.437 4.640 -0.152 0.000 0.200 351 D C 2.204 178.529 176.300 0.042 0.000 0.978 351 D CA 1.153 55.159 54.000 0.011 0.000 0.833 351 D CB -0.021 40.779 40.800 0.001 0.000 0.961 351 D HN 0.420 nan 8.370 nan 0.000 0.470 352 R N 0.195 120.739 120.500 0.074 0.000 2.070 352 R HA -0.082 4.167 4.340 -0.152 0.000 0.232 352 R C 2.231 178.644 176.300 0.189 0.000 1.138 352 R CA 1.230 57.406 56.100 0.126 0.000 0.936 352 R CB -0.203 30.173 30.300 0.127 0.000 0.839 352 R HN 0.226 nan 8.270 nan 0.000 0.429 353 E N 0.812 121.095 120.200 0.139 0.000 2.197 353 E HA -0.270 3.989 4.350 -0.152 0.000 0.205 353 E C 2.021 178.711 176.600 0.150 0.000 1.029 353 E CA 1.336 57.813 56.400 0.129 0.000 0.828 353 E CB -0.252 29.500 29.700 0.088 0.000 0.737 353 E HN 0.410 nan 8.360 nan 0.000 0.464 354 L N 0.110 121.398 121.223 0.108 0.000 2.109 354 L HA -0.094 4.155 4.340 -0.152 0.000 0.207 354 L C 2.608 179.520 176.870 0.071 0.000 1.086 354 L CA 0.525 55.409 54.840 0.073 0.000 0.760 354 L CB -0.315 41.732 42.059 -0.019 0.000 0.910 354 L HN 0.029 nan 8.230 nan 0.000 0.437 355 V N -0.929 119.016 119.914 0.053 0.000 2.667 355 V HA -0.252 3.777 4.120 -0.152 0.000 0.252 355 V C 2.187 178.251 176.094 -0.051 0.000 1.065 355 V CA 1.628 63.918 62.300 -0.015 0.000 1.083 355 V CB -0.345 31.435 31.823 -0.072 0.000 0.692 355 V HN 0.474 nan 8.190 nan 0.000 0.468 356 H N -0.838 118.266 119.070 0.057 0.000 2.403 356 H HA -0.006 4.458 4.556 -0.154 0.000 0.298 356 H C 2.124 177.517 175.328 0.108 0.000 1.059 356 H CA 2.073 58.163 56.048 0.071 0.000 1.363 356 H CB -0.139 29.651 29.762 0.047 0.000 1.410 356 H HN 0.362 nan 8.280 nan 0.000 0.528 357 M N 0.227 119.952 119.600 0.208 0.000 2.213 357 M HA -0.149 4.239 4.480 -0.152 0.000 0.263 357 M C 1.442 177.935 176.300 0.320 0.000 1.062 357 M CA 1.618 57.053 55.300 0.225 0.000 1.105 357 M CB -0.052 32.634 32.600 0.143 0.000 1.385 357 M HN 0.269 nan 8.290 nan 0.000 0.417 358 I N 0.469 121.146 120.570 0.178 0.000 2.353 358 I HA -0.289 3.790 4.170 -0.152 0.000 0.248 358 I C 1.563 177.734 176.117 0.091 0.000 1.119 358 I CA 1.336 62.706 61.300 0.117 0.000 1.417 358 I CB -0.515 37.531 38.000 0.076 0.000 1.078 358 I HN 0.387 nan 8.210 nan 0.000 0.421 359 N N -0.044 118.720 118.700 0.107 0.000 2.188 359 N HA -0.243 4.405 4.740 -0.152 0.000 0.184 359 N C 1.571 177.149 175.510 0.113 0.000 1.018 359 N CA 1.278 54.384 53.050 0.093 0.000 0.858 359 N CB -0.265 38.275 38.487 0.088 0.000 0.989 359 N HN 0.495 nan 8.380 nan 0.000 0.426 360 W N 1.531 122.813 121.300 -0.029 0.000 2.584 360 W HA 0.187 4.756 4.660 -0.152 0.000 0.264 360 W C 2.013 178.444 176.519 -0.147 0.000 1.264 360 W CA 0.734 58.048 57.345 -0.052 0.000 1.306 360 W CB -0.068 29.376 29.460 -0.026 0.000 1.110 360 W HN -0.008 nan 8.180 nan 0.000 0.606 361 A N 1.541 124.154 122.820 -0.344 0.000 1.855 361 A HA -0.189 4.040 4.320 -0.152 0.000 0.215 361 A C 1.974 179.090 177.584 -0.780 0.000 1.191 361 A CA 1.982 53.426 52.037 -0.987 0.000 0.613 361 A CB -0.801 17.715 19.000 -0.806 0.000 0.829 361 A HN 0.349 nan 8.150 nan 0.000 0.442 362 K N -0.372 119.877 120.400 -0.252 0.000 2.173 362 K HA -0.182 4.047 4.320 -0.152 0.000 0.207 362 K C 1.646 178.226 176.600 -0.034 0.000 1.046 362 K CA 1.672 57.984 56.287 0.042 0.000 0.929 362 K CB -0.214 32.328 32.500 0.071 0.000 0.720 362 K HN 0.419 nan 8.250 nan 0.000 0.453 363 R N 0.607 121.004 120.500 -0.172 0.000 2.359 363 R HA 0.127 4.376 4.340 -0.152 0.000 0.231 363 R C -0.211 175.940 176.300 -0.249 0.000 0.913 363 R CA -0.162 55.850 56.100 -0.147 0.000 1.075 363 R CB 0.543 30.797 30.300 -0.077 0.000 1.087 363 R HN -0.106 nan 8.270 nan 0.000 0.515 364 V N 3.850 123.519 119.914 -0.408 0.000 2.408 364 V HA 0.154 4.183 4.120 -0.152 0.000 0.267 364 V C -2.083 173.932 176.094 -0.132 0.000 1.047 364 V CA -2.147 59.927 62.300 -0.377 0.000 0.937 364 V CB 1.185 32.634 31.823 -0.624 0.000 0.999 364 V HN 0.001 nan 8.190 nan 0.000 0.472 365 P HA 0.158 nan 4.420 nan 0.000 0.260 365 P C 0.933 178.244 177.300 0.018 0.000 1.172 365 P CA 1.426 64.516 63.100 -0.017 0.000 0.760 365 P CB 0.427 32.114 31.700 -0.022 0.000 0.773 366 G N 2.428 111.267 108.800 0.066 0.000 2.213 366 G HA2 -0.345 3.523 3.960 -0.152 0.000 0.226 366 G HA3 -0.345 3.523 3.960 -0.152 0.000 0.226 366 G C 0.711 175.701 174.900 0.150 0.000 0.992 366 G CA 0.086 45.256 45.100 0.117 0.000 0.632 366 G HN 0.503 nan 8.290 nan 0.000 0.511 367 F N 0.990 120.924 119.950 -0.027 0.000 2.234 367 F HA 0.381 4.816 4.527 -0.153 0.000 0.296 367 F C 2.280 178.077 175.800 -0.005 0.000 1.089 367 F CA 1.948 59.925 58.000 -0.038 0.000 1.343 367 F CB 0.165 39.089 39.000 -0.126 0.000 1.040 367 F HN 0.175 nan 8.300 nan 0.000 0.498 368 V N -0.137 119.806 119.914 0.049 0.000 3.623 368 V HA -0.074 3.955 4.120 -0.152 0.000 0.271 368 V C 1.399 177.450 176.094 -0.071 0.000 1.248 368 V CA 1.284 63.567 62.300 -0.027 0.000 1.156 368 V CB -0.639 31.216 31.823 0.053 0.000 0.870 368 V HN 0.215 nan 8.190 nan 0.000 0.453 369 D N 0.168 120.539 120.400 -0.049 0.000 2.219 369 D HA -0.001 4.548 4.640 -0.152 0.000 0.205 369 D C 0.914 177.133 176.300 -0.136 0.000 0.970 369 D CA 0.448 54.395 54.000 -0.088 0.000 0.851 369 D CB 0.086 40.837 40.800 -0.082 0.000 0.943 369 D HN 0.279 nan 8.370 nan 0.000 0.488 370 L N 1.804 122.935 121.223 -0.153 0.000 2.439 370 L HA 0.066 4.314 4.340 -0.152 0.000 0.269 370 L C 1.345 178.109 176.870 -0.178 0.000 1.179 370 L CA 0.236 54.967 54.840 -0.182 0.000 0.828 370 L CB 0.710 42.587 42.059 -0.304 0.000 1.106 370 L HN 0.033 nan 8.230 nan 0.000 0.467 371 T N -0.233 114.242 114.554 -0.133 0.000 2.855 371 T HA 0.047 4.306 4.350 -0.152 0.000 0.314 371 T C 1.364 176.031 174.700 -0.056 0.000 1.077 371 T CA -0.681 61.370 62.100 -0.083 0.000 1.095 371 T CB 0.889 69.720 68.868 -0.061 0.000 0.987 371 T HN 0.417 nan 8.240 nan 0.000 0.546 372 L N 0.934 122.149 121.223 -0.012 0.000 2.093 372 L HA -0.096 4.153 4.340 -0.152 0.000 0.208 372 L C 2.512 179.418 176.870 0.061 0.000 1.085 372 L CA 2.010 56.857 54.840 0.012 0.000 0.755 372 L CB -1.543 40.531 42.059 0.025 0.000 0.904 372 L HN 0.976 nan 8.230 nan 0.000 0.435 373 H N -0.468 118.598 119.070 -0.007 0.000 2.428 373 H HA -0.113 4.354 4.556 -0.149 0.000 0.296 373 H C 1.305 176.684 175.328 0.085 0.000 1.062 373 H CA 1.338 57.404 56.048 0.030 0.000 1.350 373 H CB 0.327 30.090 29.762 0.003 0.000 1.403 373 H HN 0.315 nan 8.280 nan 0.000 0.533 374 D N 0.591 121.080 120.400 0.149 0.000 2.194 374 D HA -0.089 4.460 4.640 -0.152 0.000 0.204 374 D C 2.262 178.631 176.300 0.115 0.000 0.964 374 D CA 0.612 54.722 54.000 0.183 0.000 0.846 374 D CB -0.028 40.794 40.800 0.036 0.000 0.962 374 D HN 0.560 nan 8.370 nan 0.000 0.490 375 Q N 0.216 120.001 119.800 -0.024 0.000 2.123 375 Q HA -0.051 4.198 4.340 -0.152 0.000 0.199 375 Q C 2.370 178.475 176.000 0.174 0.000 0.966 375 Q CA 0.589 56.377 55.803 -0.024 0.000 0.845 375 Q CB 0.146 28.796 28.738 -0.147 0.000 0.907 375 Q HN 0.109 nan 8.270 nan 0.000 0.439 376 V N 0.503 120.472 119.914 0.092 0.000 2.252 376 V HA -0.324 3.705 4.120 -0.152 0.000 0.249 376 V C 2.126 178.279 176.094 0.099 0.000 1.056 376 V CA 2.438 64.786 62.300 0.080 0.000 1.022 376 V CB -0.661 31.166 31.823 0.007 0.000 0.641 376 V HN 0.413 nan 8.190 nan 0.000 0.445 377 H N -0.445 118.592 119.070 -0.055 0.000 2.357 377 H HA -0.041 4.428 4.556 -0.146 0.000 0.301 377 H C 2.081 177.408 175.328 -0.002 0.000 1.082 377 H CA 1.673 57.683 56.048 -0.063 0.000 1.342 377 H CB -0.328 29.359 29.762 -0.125 0.000 1.389 377 H HN 0.277 nan 8.280 nan 0.000 0.511 378 L N -0.340 120.924 121.223 0.069 0.000 2.137 378 L HA -0.234 4.015 4.340 -0.152 0.000 0.213 378 L C 2.270 179.190 176.870 0.084 0.000 1.085 378 L CA 1.240 56.117 54.840 0.062 0.000 0.760 378 L CB -0.282 41.927 42.059 0.250 0.000 0.893 378 L HN 0.352 nan 8.230 nan 0.000 0.434 379 L N -0.946 120.361 121.223 0.141 0.000 2.298 379 L HA -0.086 4.163 4.340 -0.152 0.000 0.209 379 L C 2.532 179.537 176.870 0.226 0.000 1.084 379 L CA 0.528 55.478 54.840 0.184 0.000 0.816 379 L CB -0.100 42.077 42.059 0.197 0.000 0.967 379 L HN 0.336 nan 8.230 nan 0.000 0.460 380 E N -1.296 118.994 120.200 0.149 0.000 2.358 380 E HA -0.156 4.103 4.350 -0.152 0.000 0.195 380 E C 2.049 178.801 176.600 0.255 0.000 1.010 380 E CA 0.862 57.406 56.400 0.240 0.000 0.856 380 E CB -0.224 29.528 29.700 0.087 0.000 0.795 380 E HN 0.397 nan 8.360 nan 0.000 0.504 381 C N 0.692 119.974 119.300 -0.030 0.000 2.485 381 C HA 0.282 4.651 4.460 -0.152 0.000 0.278 381 C C 2.544 177.562 174.990 0.047 0.000 1.356 381 C CA 0.808 59.751 59.018 -0.125 0.000 1.747 381 C CB -0.278 27.235 27.740 -0.377 0.000 2.001 381 C HN 0.659 nan 8.230 nan 0.000 0.501 382 A N 0.390 123.260 122.820 0.083 0.000 2.348 382 A HA 0.094 4.323 4.320 -0.152 0.000 0.224 382 A C 1.853 179.483 177.584 0.077 0.000 1.227 382 A CA 0.094 52.164 52.037 0.054 0.000 0.885 382 A CB -0.589 18.451 19.000 0.066 0.000 0.933 382 A HN 0.836 nan 8.150 nan 0.000 0.506 383 W N -0.515 120.814 121.300 0.049 0.000 2.355 383 W HA -0.170 4.439 4.660 -0.086 0.000 0.309 383 W C 1.138 177.659 176.519 0.003 0.000 1.206 383 W CA 1.330 58.696 57.345 0.034 0.000 1.284 383 W CB -1.077 28.410 29.460 0.045 0.000 1.145 383 W HN 0.286 nan 8.180 nan 0.000 0.502 384 L N 1.863 122.491 121.223 -0.992 0.000 2.217 384 L HA 0.006 4.255 4.340 -0.152 0.000 0.211 384 L C 2.481 179.099 176.870 -0.419 0.000 1.107 384 L CA 1.824 56.098 54.840 -0.944 0.000 0.783 384 L CB -1.010 40.195 42.059 -1.422 0.000 0.919 384 L HN 0.022 nan 8.230 nan 0.000 0.442 385 E N -0.313 119.695 120.200 -0.319 0.000 2.031 385 E HA -0.239 4.020 4.350 -0.152 0.000 0.193 385 E C 2.228 178.763 176.600 -0.108 0.000 0.994 385 E CA 1.851 58.149 56.400 -0.170 0.000 0.800 385 E CB -0.188 29.443 29.700 -0.116 0.000 0.752 385 E HN 0.533 nan 8.360 nan 0.000 0.447 386 I N 0.597 121.118 120.570 -0.081 0.000 2.208 386 I HA -0.281 3.798 4.170 -0.152 0.000 0.245 386 I C 2.177 178.243 176.117 -0.085 0.000 1.097 386 I CA 0.632 61.881 61.300 -0.085 0.000 1.363 386 I CB -0.093 37.868 38.000 -0.065 0.000 1.051 386 I HN 0.144 nan 8.210 nan 0.000 0.413 387 L N -0.439 120.754 121.223 -0.050 0.000 2.265 387 L HA -0.162 4.087 4.340 -0.152 0.000 0.215 387 L C 2.268 179.113 176.870 -0.041 0.000 1.117 387 L CA 1.811 56.640 54.840 -0.019 0.000 0.782 387 L CB -0.458 41.628 42.059 0.044 0.000 0.914 387 L HN 0.251 nan 8.230 nan 0.000 0.441 388 M N -2.347 117.210 119.600 -0.073 0.000 2.429 388 M HA -0.049 4.340 4.480 -0.152 0.000 0.265 388 M C 2.216 178.482 176.300 -0.058 0.000 1.120 388 M CA 1.073 56.318 55.300 -0.091 0.000 1.173 388 M CB -0.007 32.522 32.600 -0.118 0.000 1.343 388 M HN 0.148 nan 8.290 nan 0.000 0.464 389 I N 0.296 120.867 120.570 0.002 0.000 2.315 389 I HA -0.144 3.935 4.170 -0.152 0.000 0.248 389 I C 2.133 178.459 176.117 0.347 0.000 1.117 389 I CA 1.333 62.713 61.300 0.133 0.000 1.404 389 I CB -0.241 37.833 38.000 0.124 0.000 1.071 389 I HN 0.267 nan 8.210 nan 0.000 0.419 390 G N 1.146 110.092 108.800 0.244 0.000 2.433 390 G HA2 -0.317 3.552 3.960 -0.152 0.000 0.216 390 G HA3 -0.317 3.552 3.960 -0.152 0.000 0.216 390 G C 1.558 176.541 174.900 0.139 0.000 1.186 390 G CA 0.961 46.244 45.100 0.305 0.000 0.779 390 G HN 0.424 nan 8.290 nan 0.000 0.543 391 L N 0.830 122.045 121.223 -0.013 0.000 2.127 391 L HA -0.014 4.234 4.340 -0.152 0.000 0.211 391 L C 2.687 179.431 176.870 -0.210 0.000 1.089 391 L CA 1.497 56.235 54.840 -0.169 0.000 0.757 391 L CB -0.372 41.524 42.059 -0.271 0.000 0.899 391 L HN 0.075 nan 8.230 nan 0.000 0.434 392 V N -0.990 118.841 119.914 -0.138 0.000 2.591 392 V HA -0.239 3.789 4.120 -0.152 0.000 0.249 392 V C 2.123 178.164 176.094 -0.088 0.000 1.053 392 V CA 1.792 63.959 62.300 -0.222 0.000 1.068 392 V CB -0.767 30.828 31.823 -0.381 0.000 0.689 392 V HN 0.760 nan 8.190 nan 0.000 0.462 393 W N 1.260 122.491 121.300 -0.114 0.000 2.379 393 W HA -0.157 4.408 4.660 -0.157 0.000 0.307 393 W C 2.507 178.888 176.519 -0.230 0.000 1.200 393 W CA 1.361 58.600 57.345 -0.175 0.000 1.297 393 W CB -0.237 28.821 29.460 -0.669 0.000 1.140 393 W HN 0.158 nan 8.180 nan 0.000 0.507 394 R N 0.329 120.659 120.500 -0.282 0.000 2.096 394 R HA -0.157 4.092 4.340 -0.152 0.000 0.240 394 R C 2.014 178.107 176.300 -0.345 0.000 1.139 394 R CA 2.162 58.048 56.100 -0.356 0.000 0.952 394 R CB -0.884 29.270 30.300 -0.243 0.000 0.854 394 R HN 0.073 nan 8.270 nan 0.000 0.436 395 S N 0.416 115.936 115.700 -0.299 0.000 2.634 395 S HA 0.121 4.500 4.470 -0.152 0.000 0.221 395 S C 1.567 176.060 174.600 -0.178 0.000 0.952 395 S CA -0.025 58.035 58.200 -0.234 0.000 0.930 395 S CB 0.191 63.213 63.200 -0.296 0.000 0.780 395 S HN 0.207 nan 8.310 nan 0.000 0.498 396 M N 1.964 121.414 119.600 -0.251 0.000 2.065 396 M HA -0.139 4.250 4.480 -0.152 0.000 0.259 396 M C 1.578 177.769 176.300 -0.182 0.000 1.069 396 M CA 1.598 56.772 55.300 -0.210 0.000 1.110 396 M CB -0.574 31.827 32.600 -0.332 0.000 1.328 396 M HN 0.445 nan 8.290 nan 0.000 0.405 397 E N -0.840 119.219 120.200 -0.234 0.000 2.320 397 E HA 0.020 4.279 4.350 -0.152 0.000 0.189 397 E C -0.563 175.837 176.600 -0.333 0.000 1.100 397 E CA 0.183 56.434 56.400 -0.250 0.000 1.009 397 E CB -0.514 29.017 29.700 -0.282 0.000 1.145 397 E HN 0.551 nan 8.360 nan 0.000 0.454 398 H N 0.829 119.803 119.070 -0.161 0.000 2.488 398 H HA 0.256 4.721 4.556 -0.151 0.000 0.237 398 H C -2.582 172.678 175.328 -0.113 0.000 1.395 398 H CA -1.860 54.109 56.048 -0.131 0.000 1.491 398 H CB 0.994 30.666 29.762 -0.150 0.000 1.567 398 H HN 0.133 nan 8.280 nan 0.000 0.508 399 P HA 0.073 nan 4.420 nan 0.000 0.269 399 P C 1.186 178.485 177.300 -0.002 0.000 1.215 399 P CA 1.055 64.140 63.100 -0.025 0.000 0.780 399 P CB 0.933 32.613 31.700 -0.034 0.000 0.898 400 G N 0.574 109.368 108.800 -0.010 0.000 2.257 400 G HA2 -0.281 3.587 3.960 -0.152 0.000 0.267 400 G HA3 -0.281 3.587 3.960 -0.152 0.000 0.267 400 G C 0.070 174.980 174.900 0.017 0.000 0.984 400 G CA 0.596 45.701 45.100 0.008 0.000 0.626 400 G HN 0.557 nan 8.290 nan 0.000 0.540 401 K N -0.538 119.857 120.400 -0.008 0.000 2.375 401 K HA 0.775 5.004 4.320 -0.152 0.000 0.249 401 K C -0.303 176.204 176.600 -0.155 0.000 0.942 401 K CA -0.582 55.685 56.287 -0.035 0.000 0.806 401 K CB 1.924 34.409 32.500 -0.024 0.000 1.227 401 K HN 0.107 nan 8.250 nan 0.000 0.430 402 L N 3.476 124.559 121.223 -0.232 0.000 2.277 402 L HA 0.380 4.629 4.340 -0.152 0.000 0.284 402 L C -0.684 175.835 176.870 -0.585 0.000 1.028 402 L CA -0.907 53.608 54.840 -0.542 0.000 0.835 402 L CB 0.879 42.404 42.059 -0.890 0.000 1.215 402 L HN 0.357 nan 8.230 nan 0.000 0.425 403 L N 3.836 124.736 121.223 -0.537 0.000 2.395 403 L HA 0.213 4.461 4.340 -0.152 0.000 0.268 403 L C 0.489 177.107 176.870 -0.419 0.000 1.223 403 L CA 0.555 55.142 54.840 -0.423 0.000 1.093 403 L CB -0.316 41.496 42.059 -0.411 0.000 1.349 403 L HN 0.375 nan 8.230 nan 0.000 0.427 404 F N 2.394 122.215 119.950 -0.215 0.000 2.084 404 F HA 0.094 4.523 4.527 -0.165 0.000 0.296 404 F C 1.572 177.267 175.800 -0.175 0.000 1.111 404 F CA 1.124 59.017 58.000 -0.178 0.000 1.224 404 F CB -0.449 38.460 39.000 -0.153 0.000 0.991 404 F HN 0.523 nan 8.300 nan 0.000 0.471 405 A N -1.079 121.749 122.820 0.013 0.000 2.386 405 A HA 0.534 4.763 4.320 -0.152 0.000 0.308 405 A C -1.927 175.512 177.584 -0.242 0.000 1.128 405 A CA -1.427 50.522 52.037 -0.146 0.000 0.789 405 A CB 0.505 19.456 19.000 -0.081 0.000 1.325 405 A HN -0.094 nan 8.150 nan 0.000 0.437 406 P HA -0.141 nan 4.420 nan 0.000 0.216 406 P C 0.404 177.622 177.300 -0.136 0.000 1.150 406 P CA 1.812 64.688 63.100 -0.374 0.000 0.843 406 P CB -0.069 31.232 31.700 -0.665 0.000 0.787 407 N N -0.881 117.814 118.700 -0.008 0.000 2.546 407 N HA 0.254 4.903 4.740 -0.152 0.000 0.286 407 N C -0.368 175.125 175.510 -0.028 0.000 1.259 407 N CA -0.347 52.767 53.050 0.107 0.000 0.939 407 N CB -0.008 38.663 38.487 0.306 0.000 1.243 407 N HN -0.051 nan 8.380 nan 0.000 0.511 408 L N 1.174 122.340 121.223 -0.095 0.000 2.435 408 L HA 0.363 4.611 4.340 -0.152 0.000 0.259 408 L C -1.481 175.372 176.870 -0.027 0.000 1.563 408 L CA -0.587 54.160 54.840 -0.156 0.000 0.789 408 L CB 1.194 43.180 42.059 -0.122 0.000 0.989 408 L HN 0.339 nan 8.230 nan 0.000 0.522 409 L N 2.253 123.439 121.223 -0.061 0.000 2.287 409 L HA 0.563 4.812 4.340 -0.152 0.000 0.280 409 L C -1.217 175.672 176.870 0.031 0.000 1.055 409 L CA -0.260 54.546 54.840 -0.057 0.000 0.863 409 L CB 0.559 42.508 42.059 -0.183 0.000 1.245 409 L HN 0.172 nan 8.230 nan 0.000 0.432 410 L N 3.790 125.110 121.223 0.162 0.000 2.349 410 L HA 0.349 4.598 4.340 -0.152 0.000 0.275 410 L C 0.497 177.520 176.870 0.255 0.000 1.115 410 L CA 0.241 55.231 54.840 0.249 0.000 0.820 410 L CB 0.801 43.182 42.059 0.537 0.000 1.135 410 L HN 0.671 nan 8.230 nan 0.000 0.445 411 D N 2.724 123.234 120.400 0.184 0.000 2.344 411 D HA 0.078 4.626 4.640 -0.152 0.000 0.244 411 D C 1.127 177.564 176.300 0.229 0.000 1.134 411 D CA -0.378 53.714 54.000 0.153 0.000 0.930 411 D CB 1.302 42.152 40.800 0.083 0.000 1.175 411 D HN 0.425 nan 8.370 nan 0.000 0.437 412 R N 1.257 121.871 120.500 0.190 0.000 2.357 412 R HA -0.082 4.166 4.340 -0.152 0.000 0.202 412 R C 0.358 176.676 176.300 0.030 0.000 1.047 412 R CA 0.951 57.181 56.100 0.217 0.000 1.034 412 R CB -0.272 30.111 30.300 0.139 0.000 0.875 412 R HN 0.303 nan 8.270 nan 0.000 0.473 413 N N 0.704 119.395 118.700 -0.016 0.000 2.482 413 N HA -0.002 4.647 4.740 -0.152 0.000 0.179 413 N C 1.094 176.508 175.510 -0.160 0.000 1.039 413 N CA 0.094 53.099 53.050 -0.075 0.000 0.884 413 N CB 0.337 38.809 38.487 -0.024 0.000 1.113 413 N HN 0.248 nan 8.380 nan 0.000 0.440 414 Q N -0.257 119.445 119.800 -0.164 0.000 2.500 414 Q HA 0.024 4.273 4.340 -0.152 0.000 0.213 414 Q C 1.384 177.086 176.000 -0.496 0.000 0.974 414 Q CA 0.815 56.472 55.803 -0.243 0.000 0.918 414 Q CB 0.079 28.715 28.738 -0.171 0.000 0.980 414 Q HN 0.352 nan 8.270 nan 0.000 0.505 415 G N 0.617 108.914 108.800 -0.838 0.000 2.813 415 G HA2 -0.114 3.754 3.960 -0.152 0.000 0.209 415 G HA3 -0.114 3.754 3.960 -0.152 0.000 0.209 415 G C 1.154 175.729 174.900 -0.542 0.000 1.150 415 G CA -0.101 44.249 45.100 -1.250 0.000 0.785 415 G HN 0.166 nan 8.290 nan 0.000 0.535 416 K N -0.381 119.810 120.400 -0.348 0.000 2.288 416 K HA 0.028 4.257 4.320 -0.152 0.000 0.201 416 K C 2.049 178.556 176.600 -0.156 0.000 1.048 416 K CA 0.375 56.548 56.287 -0.191 0.000 0.956 416 K CB -0.207 32.214 32.500 -0.131 0.000 0.746 416 K HN 0.240 nan 8.250 nan 0.000 0.461 417 C N 0.806 119.991 119.300 -0.191 0.000 2.443 417 C HA 0.018 4.387 4.460 -0.152 0.000 0.290 417 C C 0.536 175.464 174.990 -0.102 0.000 1.476 417 C CA 0.107 59.043 59.018 -0.137 0.000 1.772 417 C CB -0.698 26.936 27.740 -0.176 0.000 1.714 417 C HN 0.042 nan 8.230 nan 0.000 0.562 418 V N 0.514 120.368 119.914 -0.100 0.000 2.577 418 V HA 0.240 4.269 4.120 -0.152 0.000 0.303 418 V C -0.432 175.655 176.094 -0.013 0.000 1.042 418 V CA -0.587 61.699 62.300 -0.024 0.000 0.872 418 V CB 1.800 33.644 31.823 0.035 0.000 0.998 418 V HN 0.042 nan 8.190 nan 0.000 0.423 419 E N 3.247 123.425 120.200 -0.036 0.000 2.311 419 E HA 0.371 4.630 4.350 -0.152 0.000 0.247 419 E C 1.127 177.634 176.600 -0.155 0.000 1.215 419 E CA 1.521 57.870 56.400 -0.085 0.000 0.957 419 E CB -0.163 29.485 29.700 -0.087 0.000 1.020 419 E HN 1.056 nan 8.360 nan 0.000 0.461 420 G N 3.721 112.458 108.800 -0.105 0.000 2.141 420 G HA2 -0.362 3.507 3.960 -0.152 0.000 0.242 420 G HA3 -0.362 3.507 3.960 -0.152 0.000 0.242 420 G C 0.858 175.755 174.900 -0.006 0.000 0.982 420 G CA 0.439 45.475 45.100 -0.106 0.000 0.662 420 G HN 0.543 nan 8.290 nan 0.000 0.527 421 M N 0.413 120.076 119.600 0.106 0.000 2.254 421 M HA 0.296 4.684 4.480 -0.152 0.000 0.265 421 M C 2.272 178.648 176.300 0.125 0.000 1.066 421 M CA 2.343 57.804 55.300 0.267 0.000 1.123 421 M CB -0.313 32.389 32.600 0.170 0.000 1.388 421 M HN 0.502 nan 8.290 nan 0.000 0.425 422 V N 0.217 120.119 119.914 -0.020 0.000 2.490 422 V HA -0.249 3.779 4.120 -0.152 0.000 0.250 422 V C 1.805 177.945 176.094 0.077 0.000 1.061 422 V CA 2.236 64.506 62.300 -0.049 0.000 1.064 422 V CB -0.416 31.348 31.823 -0.100 0.000 0.670 422 V HN 0.577 nan 8.190 nan 0.000 0.461 423 E N 0.194 120.434 120.200 0.067 0.000 2.077 423 E HA -0.186 4.073 4.350 -0.152 0.000 0.193 423 E C 1.996 178.659 176.600 0.105 0.000 0.989 423 E CA 2.060 58.502 56.400 0.070 0.000 0.800 423 E CB -0.261 29.466 29.700 0.045 0.000 0.746 423 E HN 0.668 nan 8.360 nan 0.000 0.452 424 I N -0.218 120.440 120.570 0.146 0.000 2.202 424 I HA -0.237 3.842 4.170 -0.152 0.000 0.242 424 I C 1.864 178.079 176.117 0.163 0.000 1.091 424 I CA 0.896 62.278 61.300 0.135 0.000 1.368 424 I CB -0.315 37.773 38.000 0.146 0.000 1.058 424 I HN 0.084 nan 8.210 nan 0.000 0.410 425 F N 1.489 121.449 119.950 0.016 0.000 2.082 425 F HA -0.393 4.035 4.527 -0.164 0.000 0.298 425 F C 2.397 178.184 175.800 -0.021 0.000 1.091 425 F CA 1.871 59.877 58.000 0.011 0.000 1.230 425 F CB -0.291 38.721 39.000 0.021 0.000 0.983 425 F HN 0.180 nan 8.300 nan 0.000 0.485 426 D N -0.433 120.078 120.400 0.185 0.000 2.144 426 D HA -0.161 4.388 4.640 -0.152 0.000 0.200 426 D C 2.298 178.605 176.300 0.012 0.000 0.978 426 D CA 1.190 55.238 54.000 0.080 0.000 0.833 426 D CB -0.214 40.624 40.800 0.064 0.000 0.961 426 D HN 0.329 nan 8.370 nan 0.000 0.470 427 M N -0.108 119.497 119.600 0.009 0.000 2.200 427 M HA -0.082 4.307 4.480 -0.152 0.000 0.265 427 M C 2.235 178.489 176.300 -0.076 0.000 1.066 427 M CA 0.781 56.063 55.300 -0.029 0.000 1.127 427 M CB 0.002 32.605 32.600 0.005 0.000 1.379 427 M HN -0.023 nan 8.290 nan 0.000 0.420 428 L N -0.183 120.982 121.223 -0.097 0.000 2.046 428 L HA -0.229 4.020 4.340 -0.152 0.000 0.208 428 L C 2.305 179.059 176.870 -0.192 0.000 1.077 428 L CA 1.162 55.895 54.840 -0.177 0.000 0.747 428 L CB -0.580 41.333 42.059 -0.245 0.000 0.896 428 L HN 0.313 nan 8.230 nan 0.000 0.432 429 L N -0.671 120.466 121.223 -0.143 0.000 2.017 429 L HA -0.218 4.030 4.340 -0.152 0.000 0.208 429 L C 2.903 179.716 176.870 -0.095 0.000 1.073 429 L CA 1.214 55.985 54.840 -0.115 0.000 0.745 429 L CB -0.707 41.324 42.059 -0.047 0.000 0.894 429 L HN 0.266 nan 8.230 nan 0.000 0.432 430 A N -0.311 122.463 122.820 -0.076 0.000 1.903 430 A HA -0.271 3.958 4.320 -0.152 0.000 0.219 430 A C 2.324 179.856 177.584 -0.086 0.000 1.191 430 A CA 2.685 54.679 52.037 -0.072 0.000 0.638 430 A CB -1.097 17.855 19.000 -0.080 0.000 0.823 430 A HN 0.441 nan 8.150 nan 0.000 0.451 431 T N 0.079 114.554 114.554 -0.131 0.000 2.746 431 T HA -0.148 4.111 4.350 -0.152 0.000 0.267 431 T C 2.338 176.862 174.700 -0.293 0.000 1.039 431 T CA 2.056 64.048 62.100 -0.180 0.000 1.142 431 T CB -0.435 68.292 68.868 -0.235 0.000 0.866 431 T HN 0.812 nan 8.240 nan 0.000 0.444 432 S N 0.874 116.396 115.700 -0.295 0.000 2.406 432 S HA -0.033 4.346 4.470 -0.152 0.000 0.228 432 S C 2.272 176.839 174.600 -0.054 0.000 1.020 432 S CA 1.324 59.374 58.200 -0.250 0.000 0.965 432 S CB -0.532 62.532 63.200 -0.228 0.000 0.798 432 S HN 0.317 nan 8.310 nan 0.000 0.488 433 S N 1.338 117.007 115.700 -0.051 0.000 2.399 433 S HA -0.071 4.308 4.470 -0.152 0.000 0.231 433 S C 2.032 176.665 174.600 0.055 0.000 1.022 433 S CA 1.358 59.556 58.200 -0.004 0.000 0.983 433 S CB -0.456 62.733 63.200 -0.018 0.000 0.803 433 S HN 0.663 nan 8.310 nan 0.000 0.480 434 R N 0.425 120.976 120.500 0.086 0.000 2.061 434 R HA 0.095 4.344 4.340 -0.152 0.000 0.230 434 R C 1.944 178.422 176.300 0.296 0.000 1.140 434 R CA 1.938 58.143 56.100 0.174 0.000 0.940 434 R CB -1.106 29.319 30.300 0.209 0.000 0.839 434 R HN 0.519 nan 8.270 nan 0.000 0.429 435 F N 0.473 120.456 119.950 0.055 0.000 2.063 435 F HA -0.345 4.094 4.527 -0.147 0.000 0.298 435 F C 2.710 178.537 175.800 0.045 0.000 1.109 435 F CA 1.642 59.688 58.000 0.076 0.000 1.212 435 F CB -0.306 38.757 39.000 0.104 0.000 0.973 435 F HN 0.150 nan 8.300 nan 0.000 0.480 436 R N 0.134 120.769 120.500 0.226 0.000 2.091 436 R HA -0.213 4.036 4.340 -0.152 0.000 0.238 436 R C 2.132 178.470 176.300 0.062 0.000 1.136 436 R CA 1.670 57.823 56.100 0.089 0.000 0.959 436 R CB -0.126 30.190 30.300 0.028 0.000 0.856 436 R HN 0.178 nan 8.270 nan 0.000 0.437 437 M N 0.446 120.089 119.600 0.072 0.000 2.319 437 M HA -0.080 4.309 4.480 -0.152 0.000 0.265 437 M C 2.033 178.360 176.300 0.045 0.000 1.068 437 M CA 1.213 56.541 55.300 0.047 0.000 1.118 437 M CB -0.399 32.228 32.600 0.045 0.000 1.395 437 M HN 0.365 nan 8.290 nan 0.000 0.435 438 M N -0.789 118.848 119.600 0.062 0.000 2.453 438 M HA 0.248 4.636 4.480 -0.152 0.000 0.239 438 M C 0.236 176.548 176.300 0.020 0.000 1.151 438 M CA 0.135 55.456 55.300 0.036 0.000 0.989 438 M CB -0.507 32.113 32.600 0.034 0.000 1.548 438 M HN 0.206 nan 8.290 nan 0.000 0.479 439 N N 1.702 120.421 118.700 0.033 0.000 2.688 439 N HA -0.206 4.443 4.740 -0.152 0.000 0.258 439 N C -0.838 174.691 175.510 0.032 0.000 1.016 439 N CA 0.446 53.513 53.050 0.028 0.000 0.747 439 N CB -1.084 37.411 38.487 0.013 0.000 0.895 439 N HN 0.714 nan 8.380 nan 0.000 0.543 440 L N 0.403 121.647 121.223 0.034 0.000 2.490 440 L HA 0.247 4.495 4.340 -0.152 0.000 0.274 440 L C 0.768 177.723 176.870 0.142 0.000 1.201 440 L CA 0.460 55.300 54.840 -0.000 0.000 0.869 440 L CB 0.558 42.505 42.059 -0.186 0.000 1.123 440 L HN 0.435 nan 8.230 nan 0.000 0.484 441 Q N 2.484 122.328 119.800 0.074 0.000 2.221 441 Q HA 0.427 4.676 4.340 -0.152 0.000 0.242 441 Q C 0.915 176.943 176.000 0.048 0.000 0.940 441 Q CA 0.773 56.640 55.803 0.105 0.000 0.896 441 Q CB 1.709 30.469 28.738 0.036 0.000 1.226 441 Q HN 0.788 nan 8.270 nan 0.000 0.463 442 G N 0.832 109.673 108.800 0.068 0.000 2.484 442 G HA2 -0.152 3.717 3.960 -0.152 0.000 0.218 442 G HA3 -0.152 3.717 3.960 -0.152 0.000 0.218 442 G C 0.628 175.454 174.900 -0.124 0.000 1.130 442 G CA 0.354 45.342 45.100 -0.187 0.000 0.784 442 G HN 0.680 nan 8.290 nan 0.000 0.543 443 E N -0.198 119.980 120.200 -0.037 0.000 2.371 443 E HA 0.074 4.333 4.350 -0.152 0.000 0.194 443 E C 2.140 178.717 176.600 -0.039 0.000 1.012 443 E CA 0.233 56.621 56.400 -0.020 0.000 0.860 443 E CB 0.230 29.931 29.700 0.003 0.000 0.811 443 E HN 0.507 nan 8.360 nan 0.000 0.502 444 E N -0.135 120.031 120.200 -0.056 0.000 2.075 444 E HA -0.084 4.175 4.350 -0.152 0.000 0.190 444 E C 1.526 178.060 176.600 -0.111 0.000 0.969 444 E CA 0.329 56.684 56.400 -0.074 0.000 0.815 444 E CB -0.063 29.591 29.700 -0.077 0.000 0.776 444 E HN 0.191 nan 8.360 nan 0.000 0.457 445 F N 1.693 121.445 119.950 -0.331 0.000 2.154 445 F HA -0.248 4.186 4.527 -0.156 0.000 0.301 445 F C 1.968 177.598 175.800 -0.283 0.000 1.087 445 F CA 1.554 59.309 58.000 -0.409 0.000 1.274 445 F CB -0.186 38.292 39.000 -0.869 0.000 1.009 445 F HN -0.064 nan 8.300 nan 0.000 0.485 446 V N -2.551 117.186 119.914 -0.294 0.000 2.809 446 V HA -0.167 3.862 4.120 -0.152 0.000 0.256 446 V C 2.258 178.239 176.094 -0.188 0.000 1.080 446 V CA 1.331 63.469 62.300 -0.269 0.000 1.102 446 V CB -1.656 30.144 31.823 -0.037 0.000 0.705 446 V HN 0.528 nan 8.190 nan 0.000 0.475 447 C N -0.341 118.863 119.300 -0.160 0.000 2.544 447 C HA 0.134 4.503 4.460 -0.152 0.000 0.280 447 C C 2.562 177.478 174.990 -0.124 0.000 1.295 447 C CA 0.448 59.404 59.018 -0.104 0.000 1.702 447 C CB -0.795 26.902 27.740 -0.072 0.000 2.090 447 C HN 0.504 nan 8.230 nan 0.000 0.493 448 L N 1.678 122.803 121.223 -0.164 0.000 2.030 448 L HA -0.239 4.010 4.340 -0.152 0.000 0.222 448 L C 2.395 179.156 176.870 -0.181 0.000 1.082 448 L CA 1.933 56.676 54.840 -0.161 0.000 0.785 448 L CB -1.088 40.863 42.059 -0.180 0.000 0.895 448 L HN 0.387 nan 8.230 nan 0.000 0.439 449 K N -1.437 118.763 120.400 -0.334 0.000 2.280 449 K HA -0.105 4.124 4.320 -0.152 0.000 0.202 449 K C 1.980 178.607 176.600 0.045 0.000 1.047 449 K CA 1.281 57.411 56.287 -0.263 0.000 0.942 449 K CB 0.136 32.297 32.500 -0.564 0.000 0.739 449 K HN 0.283 nan 8.250 nan 0.000 0.457 450 S N 0.428 116.132 115.700 0.008 0.000 2.421 450 S HA 0.068 4.446 4.470 -0.152 0.000 0.224 450 S C 1.740 176.325 174.600 -0.025 0.000 1.035 450 S CA 0.347 58.548 58.200 0.002 0.000 0.953 450 S CB -0.017 63.150 63.200 -0.055 0.000 0.810 450 S HN 0.212 nan 8.310 nan 0.000 0.497 451 I N 2.079 122.628 120.570 -0.036 0.000 2.127 451 I HA -0.222 3.857 4.170 -0.152 0.000 0.241 451 I C 2.045 178.145 176.117 -0.028 0.000 1.075 451 I CA 1.331 62.610 61.300 -0.035 0.000 1.334 451 I CB -0.455 37.521 38.000 -0.040 0.000 1.040 451 I HN 0.245 nan 8.210 nan 0.000 0.405 452 I N 0.316 120.874 120.570 -0.021 0.000 2.248 452 I HA -0.323 3.756 4.170 -0.152 0.000 0.248 452 I C 2.561 178.682 176.117 0.007 0.000 1.107 452 I CA 1.478 62.770 61.300 -0.014 0.000 1.373 452 I CB -0.397 37.596 38.000 -0.012 0.000 1.055 452 I HN 0.317 nan 8.210 nan 0.000 0.418 453 L N -0.055 121.195 121.223 0.046 0.000 2.156 453 L HA -0.119 4.130 4.340 -0.152 0.000 0.208 453 L C 2.035 178.931 176.870 0.043 0.000 1.095 453 L CA 1.707 56.584 54.840 0.062 0.000 0.770 453 L CB -0.170 41.913 42.059 0.040 0.000 0.914 453 L HN 0.068 nan 8.230 nan 0.000 0.439 454 L N -0.553 120.678 121.223 0.012 0.000 2.298 454 L HA 0.093 4.342 4.340 -0.152 0.000 0.209 454 L C 2.100 178.933 176.870 -0.062 0.000 1.084 454 L CA 1.192 56.035 54.840 0.006 0.000 0.816 454 L CB -0.841 41.212 42.059 -0.010 0.000 0.967 454 L HN 0.410 nan 8.230 nan 0.000 0.460 455 N N -1.232 117.418 118.700 -0.083 0.000 2.395 455 N HA -0.128 4.520 4.740 -0.152 0.000 0.175 455 N C 1.968 177.361 175.510 -0.195 0.000 1.029 455 N CA 1.096 54.056 53.050 -0.150 0.000 0.897 455 N CB 0.183 38.599 38.487 -0.117 0.000 0.991 455 N HN 0.305 nan 8.380 nan 0.000 0.441 456 S N -1.886 113.733 115.700 -0.135 0.000 2.387 456 S HA 0.061 4.440 4.470 -0.152 0.000 0.226 456 S C 1.793 176.282 174.600 -0.184 0.000 1.026 456 S CA 1.011 59.131 58.200 -0.133 0.000 0.972 456 S CB -0.524 62.626 63.200 -0.083 0.000 0.814 456 S HN 0.295 nan 8.310 nan 0.000 0.477 457 G N -0.074 108.590 108.800 -0.225 0.000 3.192 457 G HA2 0.294 4.163 3.960 -0.152 0.000 0.239 457 G HA3 0.294 4.163 3.960 -0.152 0.000 0.239 457 G C 0.950 175.563 174.900 -0.479 0.000 1.084 457 G CA 0.278 45.186 45.100 -0.319 0.000 0.784 457 G HN 0.369 nan 8.290 nan 0.000 0.540 458 V N -0.100 119.560 119.914 -0.423 0.000 2.970 458 V HA 0.067 4.096 4.120 -0.152 0.000 0.260 458 V C 1.545 177.590 176.094 -0.081 0.000 1.100 458 V CA 1.004 63.051 62.300 -0.423 0.000 1.122 458 V CB -0.479 31.227 31.823 -0.194 0.000 0.721 458 V HN 0.620 nan 8.190 nan 0.000 0.483 459 Y N -0.510 119.708 120.300 -0.136 0.000 2.485 459 Y HA 0.091 4.551 4.550 -0.150 0.000 0.260 459 Y C 2.034 177.910 175.900 -0.039 0.000 1.173 459 Y CA 0.241 58.331 58.100 -0.016 0.000 1.252 459 Y CB 0.307 38.789 38.460 0.037 0.000 1.123 459 Y HN 0.413 nan 8.280 nan 0.000 0.524 460 T N -2.582 111.967 114.554 -0.009 0.000 3.235 460 T HA 0.153 4.411 4.350 -0.152 0.000 0.251 460 T C -0.065 174.643 174.700 0.014 0.000 1.060 460 T CA -0.269 61.843 62.100 0.019 0.000 0.949 460 T CB -1.160 67.758 68.868 0.084 0.000 1.020 460 T HN 0.056 nan 8.240 nan 0.000 0.564 461 F N 1.870 121.912 119.950 0.152 0.000 2.445 461 F HA 0.613 5.053 4.527 -0.146 0.000 0.359 461 F C 0.504 176.341 175.800 0.063 0.000 1.101 461 F CA -0.811 57.248 58.000 0.099 0.000 1.177 461 F CB 0.452 39.516 39.000 0.107 0.000 1.110 461 F HN 0.089 nan 8.300 nan 0.000 0.522 466 L N 0.845 122.051 121.223 -0.028 0.000 2.131 466 L HA 0.238 4.487 4.340 -0.152 0.000 0.206 466 L C 1.987 178.837 176.870 -0.032 0.000 1.087 466 L CA 1.956 56.782 54.840 -0.024 0.000 0.767 466 L CB -1.382 40.664 42.059 -0.022 0.000 0.917 466 L HN 0.712 nan 8.230 nan 0.000 0.441 467 K N 1.341 121.713 120.400 -0.046 0.000 2.167 467 K HA -0.083 4.146 4.320 -0.152 0.000 0.203 467 K C 2.021 178.573 176.600 -0.081 0.000 1.052 467 K CA 1.618 57.869 56.287 -0.061 0.000 0.956 467 K CB -0.405 32.055 32.500 -0.068 0.000 0.735 467 K HN 0.552 nan 8.250 nan 0.000 0.451 468 S N 0.537 116.183 115.700 -0.090 0.000 2.453 468 S HA -0.047 4.332 4.470 -0.152 0.000 0.231 468 S C 1.959 176.497 174.600 -0.103 0.000 1.005 468 S CA 0.253 58.372 58.200 -0.135 0.000 0.949 468 S CB -0.132 62.990 63.200 -0.130 0.000 0.774 468 S HN 0.178 nan 8.310 nan 0.000 0.510 469 L N 1.938 123.136 121.223 -0.042 0.000 2.072 469 L HA 0.191 4.439 4.340 -0.152 0.000 0.205 469 L C 2.653 179.534 176.870 0.019 0.000 1.079 469 L CA 1.623 56.466 54.840 0.005 0.000 0.752 469 L CB -1.115 40.952 42.059 0.013 0.000 0.906 469 L HN 0.386 nan 8.230 nan 0.000 0.436 470 E N -0.759 119.439 120.200 -0.004 0.000 2.268 470 E HA -0.212 4.046 4.350 -0.152 0.000 0.195 470 E C 1.889 178.506 176.600 0.028 0.000 0.995 470 E CA 0.714 57.122 56.400 0.013 0.000 0.836 470 E CB 0.144 29.836 29.700 -0.013 0.000 0.763 470 E HN 0.543 nan 8.360 nan 0.000 0.491 471 E N 0.855 121.036 120.200 -0.032 0.000 2.017 471 E HA -0.180 4.079 4.350 -0.152 0.000 0.193 471 E C 1.899 178.505 176.600 0.010 0.000 0.997 471 E CA 1.142 57.517 56.400 -0.042 0.000 0.804 471 E CB 0.070 29.629 29.700 -0.235 0.000 0.757 471 E HN 0.058 nan 8.360 nan 0.000 0.448 472 K N 0.419 120.818 120.400 -0.002 0.000 2.059 472 K HA -0.255 3.974 4.320 -0.152 0.000 0.212 472 K C 1.896 178.538 176.600 0.070 0.000 1.050 472 K CA 1.893 58.222 56.287 0.071 0.000 0.927 472 K CB -0.171 32.463 32.500 0.223 0.000 0.714 472 K HN 0.082 nan 8.250 nan 0.000 0.447 473 D N -0.738 119.774 120.400 0.187 0.000 2.194 473 D HA -0.118 4.431 4.640 -0.152 0.000 0.204 473 D C 1.809 178.216 176.300 0.177 0.000 0.964 473 D CA 0.610 54.755 54.000 0.242 0.000 0.846 473 D CB 0.151 41.052 40.800 0.168 0.000 0.962 473 D HN 0.247 nan 8.370 nan 0.000 0.490 474 H N 0.818 119.910 119.070 0.037 0.000 2.253 474 H HA -0.117 4.348 4.556 -0.152 0.000 0.296 474 H C 1.990 177.328 175.328 0.017 0.000 1.074 474 H CA 1.821 57.876 56.048 0.012 0.000 1.263 474 H CB -0.669 29.076 29.762 -0.028 0.000 1.363 474 H HN 0.191 nan 8.280 nan 0.000 0.489 475 I N 0.429 120.834 120.570 -0.275 0.000 2.567 475 I HA -0.222 3.857 4.170 -0.152 0.000 0.257 475 I C 1.177 177.180 176.117 -0.189 0.000 1.184 475 I CA 1.574 62.663 61.300 -0.352 0.000 1.451 475 I CB -0.773 37.116 38.000 -0.186 0.000 1.089 475 I HN 0.417 nan 8.210 nan 0.000 0.441 476 H N 0.979 120.041 119.070 -0.014 0.000 2.502 476 H HA 0.051 4.515 4.556 -0.152 0.000 0.283 476 H C 2.231 177.554 175.328 -0.008 0.000 1.015 476 H CA 0.727 56.788 56.048 0.022 0.000 1.298 476 H CB 0.068 29.877 29.762 0.078 0.000 1.411 476 H HN 0.409 nan 8.280 nan 0.000 0.556 477 R N -0.155 120.393 120.500 0.080 0.000 2.062 477 R HA -0.059 4.190 4.340 -0.152 0.000 0.229 477 R C 2.390 178.685 176.300 -0.007 0.000 1.128 477 R CA 1.023 57.147 56.100 0.041 0.000 0.960 477 R CB -0.380 29.953 30.300 0.056 0.000 0.855 477 R HN 0.087 nan 8.270 nan 0.000 0.432 478 V N 1.339 121.201 119.914 -0.087 0.000 2.358 478 V HA -0.168 3.861 4.120 -0.152 0.000 0.246 478 V C 2.002 178.070 176.094 -0.044 0.000 1.047 478 V CA 1.524 63.774 62.300 -0.084 0.000 1.035 478 V CB -0.236 31.489 31.823 -0.163 0.000 0.658 478 V HN 0.304 nan 8.190 nan 0.000 0.452 479 L N 0.014 121.218 121.223 -0.031 0.000 2.127 479 L HA -0.183 4.065 4.340 -0.152 0.000 0.211 479 L C 2.302 179.183 176.870 0.017 0.000 1.089 479 L CA 2.056 56.897 54.840 0.002 0.000 0.757 479 L CB -0.561 41.523 42.059 0.041 0.000 0.899 479 L HN 0.398 nan 8.230 nan 0.000 0.434 480 D N -0.642 119.774 120.400 0.027 0.000 2.234 480 D HA -0.125 4.424 4.640 -0.152 0.000 0.205 480 D C 2.160 178.468 176.300 0.013 0.000 0.962 480 D CA 0.731 54.745 54.000 0.024 0.000 0.855 480 D CB 0.094 40.912 40.800 0.030 0.000 0.951 480 D HN 0.134 nan 8.370 nan 0.000 0.500 481 K N 0.354 120.756 120.400 0.004 0.000 2.097 481 K HA -0.010 4.219 4.320 -0.152 0.000 0.205 481 K C 2.055 178.653 176.600 -0.004 0.000 1.050 481 K CA 0.547 56.833 56.287 -0.002 0.000 0.938 481 K CB -0.031 32.464 32.500 -0.009 0.000 0.718 481 K HN 0.214 nan 8.250 nan 0.000 0.442 482 I N 0.636 121.201 120.570 -0.009 0.000 2.676 482 I HA -0.189 3.890 4.170 -0.152 0.000 0.259 482 I C 1.919 178.035 176.117 -0.002 0.000 1.194 482 I CA 0.864 62.158 61.300 -0.011 0.000 1.473 482 I CB -0.344 37.642 38.000 -0.024 0.000 1.096 482 I HN 0.100 nan 8.210 nan 0.000 0.443 483 T N 0.301 114.859 114.554 0.005 0.000 2.737 483 T HA -0.141 4.118 4.350 -0.152 0.000 0.265 483 T C 1.444 176.160 174.700 0.026 0.000 1.038 483 T CA 1.512 63.621 62.100 0.014 0.000 1.144 483 T CB -0.294 68.585 68.868 0.018 0.000 0.866 483 T HN 0.302 nan 8.240 nan 0.000 0.434 484 D N 1.116 121.531 120.400 0.026 0.000 2.178 484 D HA -0.063 4.486 4.640 -0.152 0.000 0.201 484 D C 2.266 178.599 176.300 0.055 0.000 0.980 484 D CA 1.131 55.152 54.000 0.036 0.000 0.842 484 D CB -0.716 40.094 40.800 0.017 0.000 0.948 484 D HN 0.348 nan 8.370 nan 0.000 0.472 485 T N 0.972 115.549 114.554 0.038 0.000 2.701 485 T HA -0.051 4.208 4.350 -0.152 0.000 0.263 485 T C 2.193 176.938 174.700 0.074 0.000 1.040 485 T CA 0.359 62.495 62.100 0.059 0.000 1.147 485 T CB -0.446 68.437 68.868 0.024 0.000 0.865 485 T HN 0.106 nan 8.240 nan 0.000 0.426 486 L N -0.082 121.162 121.223 0.034 0.000 2.043 486 L HA -0.137 4.112 4.340 -0.152 0.000 0.212 486 L C 2.411 179.294 176.870 0.023 0.000 1.075 486 L CA 1.168 56.017 54.840 0.016 0.000 0.752 486 L CB -0.324 41.735 42.059 -0.001 0.000 0.891 486 L HN 0.227 nan 8.230 nan 0.000 0.432 487 I N -1.354 119.242 120.570 0.044 0.000 2.480 487 I HA -0.244 3.834 4.170 -0.152 0.000 0.251 487 I C 2.447 178.596 176.117 0.053 0.000 1.124 487 I CA 1.133 62.457 61.300 0.040 0.000 1.444 487 I CB -0.507 37.527 38.000 0.055 0.000 1.098 487 I HN 0.248 nan 8.210 nan 0.000 0.428 488 H N 0.803 119.870 119.070 -0.006 0.000 2.289 488 H HA -0.204 4.261 4.556 -0.153 0.000 0.296 488 H C 2.200 177.522 175.328 -0.010 0.000 1.091 488 H CA 2.320 58.364 56.048 -0.007 0.000 1.274 488 H CB -0.213 29.546 29.762 -0.004 0.000 1.364 488 H HN 0.260 nan 8.280 nan 0.000 0.490 489 L N 0.092 121.266 121.223 -0.082 0.000 2.089 489 L HA -0.274 3.975 4.340 -0.152 0.000 0.213 489 L C 2.907 179.699 176.870 -0.130 0.000 1.079 489 L CA 1.617 56.380 54.840 -0.129 0.000 0.758 489 L CB -0.383 41.655 42.059 -0.035 0.000 0.891 489 L HN 0.392 nan 8.230 nan 0.000 0.433 490 M N -1.334 118.212 119.600 -0.089 0.000 2.388 490 M HA -0.017 4.372 4.480 -0.152 0.000 0.265 490 M C 2.457 178.702 176.300 -0.093 0.000 1.088 490 M CA 1.140 56.394 55.300 -0.077 0.000 1.134 490 M CB -0.317 32.250 32.600 -0.056 0.000 1.384 490 M HN 0.259 nan 8.290 nan 0.000 0.447 491 A N 0.936 123.690 122.820 -0.109 0.000 1.873 491 A HA -0.180 4.048 4.320 -0.152 0.000 0.215 491 A C 2.141 179.647 177.584 -0.130 0.000 1.186 491 A CA 1.869 53.844 52.037 -0.103 0.000 0.616 491 A CB -0.541 18.412 19.000 -0.078 0.000 0.823 491 A HN 0.397 nan 8.150 nan 0.000 0.442 492 K N -0.267 120.004 120.400 -0.216 0.000 2.097 492 K HA -0.050 4.179 4.320 -0.152 0.000 0.206 492 K C 1.786 178.317 176.600 -0.114 0.000 1.049 492 K CA 1.225 57.392 56.287 -0.201 0.000 0.933 492 K CB -0.284 32.032 32.500 -0.307 0.000 0.717 492 K HN 0.377 nan 8.250 nan 0.000 0.442 493 A N -0.202 122.558 122.820 -0.098 0.000 2.235 493 A HA 0.177 4.406 4.320 -0.152 0.000 0.208 493 A C 1.188 178.740 177.584 -0.053 0.000 1.172 493 A CA 0.836 52.835 52.037 -0.064 0.000 0.786 493 A CB -0.429 18.540 19.000 -0.053 0.000 0.804 493 A HN 0.535 nan 8.150 nan 0.000 0.479 494 G N -1.098 107.666 108.800 -0.060 0.000 2.140 494 G HA2 -0.169 3.700 3.960 -0.152 0.000 0.211 494 G HA3 -0.169 3.700 3.960 -0.152 0.000 0.211 494 G C -0.083 174.789 174.900 -0.047 0.000 1.013 494 G CA 0.063 45.134 45.100 -0.048 0.000 0.705 494 G HN 0.410 nan 8.290 nan 0.000 0.508 495 L N 1.757 122.945 121.223 -0.057 0.000 2.349 495 L HA 0.483 4.731 4.340 -0.152 0.000 0.275 495 L C 1.627 178.455 176.870 -0.071 0.000 1.115 495 L CA -0.126 54.678 54.840 -0.060 0.000 0.820 495 L CB 0.861 42.882 42.059 -0.065 0.000 1.135 495 L HN 0.433 nan 8.230 nan 0.000 0.445 496 T N -0.738 113.775 114.554 -0.068 0.000 2.802 496 T HA 0.088 4.347 4.350 -0.152 0.000 0.305 496 T C 1.305 175.927 174.700 -0.130 0.000 1.053 496 T CA -0.722 61.333 62.100 -0.076 0.000 1.058 496 T CB 0.920 69.754 68.868 -0.056 0.000 0.988 496 T HN 0.349 nan 8.240 nan 0.000 0.539 497 L N 1.120 122.251 121.223 -0.153 0.000 2.010 497 L HA -0.169 4.080 4.340 -0.152 0.000 0.219 497 L C 3.069 179.667 176.870 -0.452 0.000 1.077 497 L CA 2.256 56.910 54.840 -0.311 0.000 0.773 497 L CB -1.423 40.514 42.059 -0.204 0.000 0.892 497 L HN 0.988 nan 8.230 nan 0.000 0.436 498 Q N -1.098 118.579 119.800 -0.205 0.000 2.077 498 Q HA -0.294 3.955 4.340 -0.152 0.000 0.206 498 Q C 2.253 178.202 176.000 -0.084 0.000 0.989 498 Q CA 2.104 57.854 55.803 -0.088 0.000 0.853 498 Q CB -0.127 28.602 28.738 -0.014 0.000 0.907 498 Q HN 0.573 nan 8.270 nan 0.000 0.418 499 Q N -0.359 119.389 119.800 -0.086 0.000 2.226 499 Q HA -0.202 4.047 4.340 -0.152 0.000 0.204 499 Q C 2.115 178.069 176.000 -0.077 0.000 0.975 499 Q CA 1.569 57.335 55.803 -0.062 0.000 0.866 499 Q CB 0.117 28.823 28.738 -0.054 0.000 0.915 499 Q HN 0.486 nan 8.270 nan 0.000 0.440 500 Q N -0.787 118.924 119.800 -0.148 0.000 1.965 500 Q HA -0.191 4.058 4.340 -0.152 0.000 0.200 500 Q C 1.829 177.790 176.000 -0.066 0.000 0.981 500 Q CA 1.664 57.381 55.803 -0.143 0.000 0.834 500 Q CB -0.196 28.409 28.738 -0.221 0.000 0.900 500 Q HN 0.628 nan 8.270 nan 0.000 0.426 501 H N 0.524 119.590 119.070 -0.006 0.000 2.319 501 H HA -0.205 4.260 4.556 -0.153 0.000 0.297 501 H C 2.449 177.772 175.328 -0.007 0.000 1.097 501 H CA 1.580 57.625 56.048 -0.005 0.000 1.285 501 H CB -0.059 29.701 29.762 -0.003 0.000 1.368 501 H HN 0.405 nan 8.280 nan 0.000 0.495 502 Q N 1.363 121.225 119.800 0.103 0.000 2.119 502 Q HA -0.176 4.072 4.340 -0.152 0.000 0.201 502 Q C 2.343 178.362 176.000 0.031 0.000 0.972 502 Q CA 1.519 57.358 55.803 0.059 0.000 0.847 502 Q CB -0.103 28.658 28.738 0.038 0.000 0.903 502 Q HN 0.390 nan 8.270 nan 0.000 0.433 503 R N 0.163 120.672 120.500 0.014 0.000 2.119 503 R HA -0.077 4.172 4.340 -0.152 0.000 0.222 503 R C 2.233 178.533 176.300 0.000 0.000 1.088 503 R CA 0.742 56.843 56.100 0.000 0.000 0.984 503 R CB -0.222 30.069 30.300 -0.015 0.000 0.884 503 R HN 0.362 nan 8.270 nan 0.000 0.447 504 L N 1.145 122.376 121.223 0.014 0.000 1.997 504 L HA -0.184 4.065 4.340 -0.152 0.000 0.216 504 L C 2.252 179.128 176.870 0.009 0.000 1.074 504 L CA 2.402 57.252 54.840 0.016 0.000 0.763 504 L CB -1.024 41.065 42.059 0.049 0.000 0.890 504 L HN 0.271 nan 8.230 nan 0.000 0.434 505 A N -1.159 121.672 122.820 0.019 0.000 1.865 505 A HA -0.313 3.916 4.320 -0.152 0.000 0.217 505 A C 2.164 179.745 177.584 -0.005 0.000 1.191 505 A CA 2.040 54.081 52.037 0.007 0.000 0.623 505 A CB -0.819 18.190 19.000 0.015 0.000 0.826 505 A HN 0.686 nan 8.150 nan 0.000 0.444 506 Q N -0.453 119.348 119.800 0.002 0.000 2.118 506 Q HA -0.215 4.034 4.340 -0.152 0.000 0.211 506 Q C 2.121 178.119 176.000 -0.003 0.000 0.998 506 Q CA 1.881 57.686 55.803 0.003 0.000 0.872 506 Q CB -0.448 28.297 28.738 0.010 0.000 0.925 506 Q HN 0.703 nan 8.270 nan 0.000 0.414 507 L N -0.423 120.790 121.223 -0.017 0.000 2.027 507 L HA -0.191 4.057 4.340 -0.152 0.000 0.206 507 L C 2.102 178.960 176.870 -0.019 0.000 1.074 507 L CA 0.623 55.444 54.840 -0.031 0.000 0.745 507 L CB -0.361 41.665 42.059 -0.056 0.000 0.898 507 L HN 0.266 nan 8.230 nan 0.000 0.433 508 L N -0.507 120.702 121.223 -0.024 0.000 2.275 508 L HA -0.129 4.120 4.340 -0.152 0.000 0.215 508 L C 2.218 179.057 176.870 -0.052 0.000 1.119 508 L CA 1.456 56.279 54.840 -0.029 0.000 0.790 508 L CB -0.589 41.457 42.059 -0.022 0.000 0.919 508 L HN 0.198 nan 8.230 nan 0.000 0.443 509 L N -1.621 119.561 121.223 -0.068 0.000 2.418 509 L HA -0.047 4.202 4.340 -0.152 0.000 0.218 509 L C 2.134 178.836 176.870 -0.279 0.000 1.125 509 L CA 0.553 55.313 54.840 -0.134 0.000 0.835 509 L CB -0.005 41.993 42.059 -0.101 0.000 0.953 509 L HN 0.212 nan 8.230 nan 0.000 0.454 510 I N -0.612 119.862 120.570 -0.160 0.000 3.603 510 I HA -0.122 3.957 4.170 -0.152 0.000 0.297 510 I C 1.982 178.078 176.117 -0.035 0.000 1.269 510 I CA 0.353 61.568 61.300 -0.142 0.000 1.361 510 I CB 0.343 38.450 38.000 0.179 0.000 1.063 510 I HN 0.177 nan 8.210 nan 0.000 0.448 511 L N -0.237 120.969 121.223 -0.028 0.000 2.291 511 L HA -0.103 4.145 4.340 -0.152 0.000 0.214 511 L C 2.347 179.213 176.870 -0.007 0.000 1.120 511 L CA 0.771 55.616 54.840 0.008 0.000 0.799 511 L CB -0.420 41.635 42.059 -0.007 0.000 0.925 511 L HN 0.219 nan 8.230 nan 0.000 0.446 512 S N -1.410 114.255 115.700 -0.059 0.000 2.387 512 S HA -0.144 4.235 4.470 -0.152 0.000 0.226 512 S C 1.722 176.368 174.600 0.077 0.000 1.026 512 S CA 0.764 58.950 58.200 -0.025 0.000 0.972 512 S CB -0.333 62.821 63.200 -0.076 0.000 0.814 512 S HN 0.543 nan 8.310 nan 0.000 0.477 513 H N 1.054 120.149 119.070 0.042 0.000 2.319 513 H HA -0.040 4.423 4.556 -0.156 0.000 0.299 513 H C 1.959 177.325 175.328 0.063 0.000 1.092 513 H CA 1.244 57.324 56.048 0.053 0.000 1.302 513 H CB -0.096 29.686 29.762 0.033 0.000 1.373 513 H HN 0.236 nan 8.280 nan 0.000 0.497 514 I N 0.823 121.489 120.570 0.160 0.000 2.163 514 I HA -0.251 3.827 4.170 -0.152 0.000 0.243 514 I C 2.535 178.667 176.117 0.025 0.000 1.085 514 I CA 1.315 62.651 61.300 0.060 0.000 1.347 514 I CB -0.804 37.220 38.000 0.040 0.000 1.044 514 I HN 0.203 nan 8.210 nan 0.000 0.408 515 R N 0.181 120.704 120.500 0.039 0.000 2.120 515 R HA -0.213 4.036 4.340 -0.152 0.000 0.234 515 R C 2.450 178.773 176.300 0.039 0.000 1.123 515 R CA 1.499 57.608 56.100 0.014 0.000 0.975 515 R CB -0.549 29.763 30.300 0.020 0.000 0.866 515 R HN 0.423 nan 8.270 nan 0.000 0.446 516 H N 0.004 119.078 119.070 0.007 0.000 2.256 516 H HA -0.049 4.437 4.556 -0.116 0.000 0.299 516 H C 1.809 177.124 175.328 -0.021 0.000 1.071 516 H CA 2.672 58.725 56.048 0.008 0.000 1.280 516 H CB -0.229 29.558 29.762 0.042 0.000 1.370 516 H HN 0.138 nan 8.280 nan 0.000 0.490 517 M N -0.491 119.084 119.600 -0.042 0.000 2.108 517 M HA -0.260 4.129 4.480 -0.152 0.000 0.257 517 M C 2.644 178.840 176.300 -0.172 0.000 1.071 517 M CA 2.021 57.249 55.300 -0.119 0.000 1.093 517 M CB -0.419 32.150 32.600 -0.052 0.000 1.345 517 M HN 0.394 nan 8.290 nan 0.000 0.403 518 S N 0.594 116.195 115.700 -0.167 0.000 2.368 518 S HA -0.168 4.211 4.470 -0.152 0.000 0.225 518 S C 1.697 176.132 174.600 -0.275 0.000 1.030 518 S CA 1.631 59.681 58.200 -0.250 0.000 0.999 518 S CB -0.334 62.719 63.200 -0.245 0.000 0.844 518 S HN 0.453 nan 8.310 nan 0.000 0.459 519 N N 1.608 120.180 118.700 -0.214 0.000 2.043 519 N HA -0.060 4.588 4.740 -0.152 0.000 0.193 519 N C 1.775 177.171 175.510 -0.190 0.000 1.037 519 N CA 1.272 54.209 53.050 -0.187 0.000 0.851 519 N CB -0.372 38.031 38.487 -0.141 0.000 1.027 519 N HN 0.446 nan 8.380 nan 0.000 0.422 520 K N 0.250 120.508 120.400 -0.238 0.000 2.097 520 K HA -0.006 4.223 4.320 -0.152 0.000 0.205 520 K C 1.961 178.510 176.600 -0.084 0.000 1.050 520 K CA 0.964 57.145 56.287 -0.177 0.000 0.938 520 K CB -0.579 31.769 32.500 -0.252 0.000 0.718 520 K HN 0.258 nan 8.250 nan 0.000 0.442 521 G N 0.660 109.388 108.800 -0.121 0.000 2.484 521 G HA2 -0.203 3.666 3.960 -0.152 0.000 0.218 521 G HA3 -0.203 3.666 3.960 -0.152 0.000 0.218 521 G C 1.469 176.316 174.900 -0.089 0.000 1.130 521 G CA 0.244 45.289 45.100 -0.093 0.000 0.784 521 G HN 0.160 nan 8.290 nan 0.000 0.543 522 M N 1.053 120.561 119.600 -0.153 0.000 2.419 522 M HA 0.095 4.483 4.480 -0.152 0.000 0.264 522 M C 2.344 178.649 176.300 0.008 0.000 1.082 522 M CA 1.287 56.500 55.300 -0.145 0.000 1.119 522 M CB 0.000 32.391 32.600 -0.349 0.000 1.398 522 M HN 0.507 nan 8.290 nan 0.000 0.453 523 E N -2.950 117.274 120.200 0.040 0.000 2.364 523 E HA -0.106 4.152 4.350 -0.152 0.000 0.196 523 E C 1.813 178.522 176.600 0.182 0.000 0.990 523 E CA 0.624 57.098 56.400 0.124 0.000 0.886 523 E CB -0.669 29.073 29.700 0.071 0.000 0.866 523 E HN 0.711 nan 8.360 nan 0.000 0.493 524 H N 0.588 119.678 119.070 0.032 0.000 2.299 524 H HA -0.073 4.377 4.556 -0.178 0.000 0.302 524 H C 2.147 177.509 175.328 0.057 0.000 1.078 524 H CA 1.045 57.112 56.048 0.031 0.000 1.323 524 H CB 0.157 29.925 29.762 0.011 0.000 1.381 524 H HN 0.178 nan 8.280 nan 0.000 0.498 525 L N 0.471 121.828 121.223 0.223 0.000 2.051 525 L HA -0.259 3.990 4.340 -0.152 0.000 0.214 525 L C 2.091 179.105 176.870 0.240 0.000 1.076 525 L CA 1.747 56.684 54.840 0.161 0.000 0.758 525 L CB -1.194 40.943 42.059 0.129 0.000 0.890 525 L HN 0.407 nan 8.230 nan 0.000 0.433 526 Y N -0.295 120.065 120.300 0.100 0.000 2.314 526 Y HA -0.147 4.297 4.550 -0.177 0.000 0.293 526 Y C 2.835 178.778 175.900 0.070 0.000 1.129 526 Y CA 1.260 59.408 58.100 0.081 0.000 1.201 526 Y CB -0.431 38.069 38.460 0.067 0.000 0.999 526 Y HN 0.477 nan 8.280 nan 0.000 0.541 527 S N -1.324 114.410 115.700 0.058 0.000 2.414 527 S HA -0.143 4.236 4.470 -0.152 0.000 0.227 527 S C 1.934 176.518 174.600 -0.027 0.000 1.022 527 S CA 1.003 59.174 58.200 -0.048 0.000 0.958 527 S CB -0.415 62.773 63.200 -0.020 0.000 0.797 527 S HN 0.289 nan 8.310 nan 0.000 0.493 528 M N 3.164 122.812 119.600 0.080 0.000 2.067 528 M HA -0.017 4.372 4.480 -0.152 0.000 0.260 528 M C 2.151 178.460 176.300 0.015 0.000 1.069 528 M CA 2.025 57.373 55.300 0.081 0.000 1.117 528 M CB -0.824 31.873 32.600 0.162 0.000 1.334 528 M HN 0.610 nan 8.290 nan 0.000 0.407 529 K N -0.361 120.044 120.400 0.009 0.000 2.103 529 K HA -0.183 4.046 4.320 -0.152 0.000 0.207 529 K C 2.203 178.754 176.600 -0.083 0.000 1.048 529 K CA 1.889 58.164 56.287 -0.019 0.000 0.930 529 K CB -1.601 30.911 32.500 0.021 0.000 0.716 529 K HN 0.593 nan 8.250 nan 0.000 0.444 530 C N 2.301 121.498 119.300 -0.172 0.000 2.453 530 C HA 0.063 4.432 4.460 -0.152 0.000 0.277 530 C C 2.264 177.196 174.990 -0.098 0.000 1.262 530 C CA 0.864 59.771 59.018 -0.186 0.000 1.718 530 C CB -0.789 26.771 27.740 -0.300 0.000 2.031 530 C HN 0.624 nan 8.230 nan 0.000 0.480 531 K N 1.304 121.660 120.400 -0.075 0.000 2.591 531 K HA 0.049 4.278 4.320 -0.152 0.000 0.197 531 K C 0.288 176.871 176.600 -0.027 0.000 1.026 531 K CA 0.715 56.976 56.287 -0.044 0.000 1.127 531 K CB -1.122 31.355 32.500 -0.038 0.000 0.871 531 K HN 0.542 nan 8.250 nan 0.000 0.507 532 N N 0.621 119.305 118.700 -0.027 0.000 2.686 532 N HA -0.192 4.457 4.740 -0.152 0.000 0.261 532 N C 0.361 175.869 175.510 -0.003 0.000 1.001 532 N CA 0.509 53.551 53.050 -0.013 0.000 0.764 532 N CB -0.741 37.738 38.487 -0.013 0.000 0.898 532 N HN 0.276 nan 8.380 nan 0.000 0.544 533 V N 0.001 119.917 119.914 0.003 0.000 2.878 533 V HA 0.275 4.304 4.120 -0.152 0.000 0.250 533 V C 0.549 176.650 176.094 0.012 0.000 1.075 533 V CA 1.409 63.714 62.300 0.008 0.000 1.096 533 V CB 0.546 32.377 31.823 0.013 0.000 0.724 533 V HN 0.289 nan 8.190 nan 0.000 0.467 534 V N 1.347 121.269 119.914 0.014 0.000 2.969 534 V HA 0.528 4.557 4.120 -0.152 0.000 0.304 534 V C -2.676 173.427 176.094 0.015 0.000 1.192 534 V CA -1.586 60.723 62.300 0.015 0.000 0.962 534 V CB 2.603 34.436 31.823 0.016 0.000 1.045 534 V HN 0.337 nan 8.190 nan 0.000 0.428 535 P HA 0.322 nan 4.420 nan 0.000 0.276 535 P C -1.125 176.184 177.300 0.015 0.000 1.243 535 P CA -0.150 62.958 63.100 0.014 0.000 0.768 535 P CB 0.729 32.436 31.700 0.012 0.000 0.856 536 L N 1.658 122.892 121.223 0.017 0.000 2.350 536 L HA 0.341 4.590 4.340 -0.152 0.000 0.275 536 L C 1.402 178.275 176.870 0.005 0.000 1.099 536 L CA -0.238 54.611 54.840 0.015 0.000 0.808 536 L CB -0.065 42.008 42.059 0.024 0.000 1.149 536 L HN 0.340 nan 8.230 nan 0.000 0.442 537 S N 0.387 116.084 115.700 -0.004 0.000 2.614 537 S HA -0.060 4.319 4.470 -0.152 0.000 0.251 537 S C 0.784 175.373 174.600 -0.019 0.000 1.388 537 S CA 0.173 58.366 58.200 -0.012 0.000 0.973 537 S CB 0.290 63.478 63.200 -0.020 0.000 0.926 537 S HN 0.834 nan 8.310 nan 0.000 0.580 538 D N 0.322 120.710 120.400 -0.021 0.000 2.183 538 D HA 0.060 4.608 4.640 -0.152 0.000 0.205 538 D C 1.748 178.022 176.300 -0.044 0.000 0.962 538 D CA 0.334 54.321 54.000 -0.021 0.000 0.849 538 D CB -0.047 40.745 40.800 -0.013 0.000 0.978 538 D HN 0.346 nan 8.370 nan 0.000 0.488 539 L N 0.619 121.804 121.223 -0.063 0.000 2.093 539 L HA -0.095 4.154 4.340 -0.152 0.000 0.208 539 L C 1.855 178.619 176.870 -0.176 0.000 1.085 539 L CA 0.843 55.620 54.840 -0.104 0.000 0.755 539 L CB -0.046 41.953 42.059 -0.100 0.000 0.904 539 L HN 0.168 nan 8.230 nan 0.000 0.435 540 L N -0.211 120.917 121.223 -0.159 0.000 2.056 540 L HA -0.200 4.049 4.340 -0.152 0.000 0.207 540 L C 2.429 179.212 176.870 -0.146 0.000 1.078 540 L CA 1.518 56.230 54.840 -0.213 0.000 0.749 540 L CB -1.148 40.846 42.059 -0.109 0.000 0.901 540 L HN 0.187 nan 8.230 nan 0.000 0.433 541 L N -0.022 121.165 121.223 -0.060 0.000 1.990 541 L HA -0.242 4.007 4.340 -0.152 0.000 0.213 541 L C 2.657 179.520 176.870 -0.011 0.000 1.072 541 L CA 1.730 56.569 54.840 -0.002 0.000 0.755 541 L CB -1.214 40.853 42.059 0.013 0.000 0.889 541 L HN 0.420 nan 8.230 nan 0.000 0.432 542 E N -1.260 118.910 120.200 -0.050 0.000 2.058 542 E HA -0.282 3.977 4.350 -0.152 0.000 0.194 542 E C 2.178 178.733 176.600 -0.075 0.000 0.997 542 E CA 1.456 57.829 56.400 -0.046 0.000 0.801 542 E CB -0.029 29.633 29.700 -0.063 0.000 0.746 542 E HN 0.251 nan 8.360 nan 0.000 0.450 543 M N 0.469 119.936 119.600 -0.222 0.000 2.108 543 M HA -0.189 4.200 4.480 -0.152 0.000 0.261 543 M C 2.131 178.443 176.300 0.020 0.000 1.066 543 M CA 1.027 56.093 55.300 -0.390 0.000 1.107 543 M CB -0.353 31.487 32.600 -1.267 0.000 1.356 543 M HN 0.167 nan 8.290 nan 0.000 0.406 544 L N -0.380 120.883 121.223 0.066 0.000 2.044 544 L HA -0.104 4.145 4.340 -0.152 0.000 0.205 544 L C 1.491 178.448 176.870 0.146 0.000 1.075 544 L CA 2.019 56.996 54.840 0.229 0.000 0.747 544 L CB -1.234 40.951 42.059 0.211 0.000 0.903 544 L HN 0.191 nan 8.230 nan 0.000 0.435 545 D N 0.190 120.644 120.400 0.091 0.000 2.265 545 D HA -0.126 4.423 4.640 -0.152 0.000 0.208 545 D C 2.135 178.465 176.300 0.051 0.000 0.977 545 D CA 1.264 55.294 54.000 0.051 0.000 0.871 545 D CB -0.101 40.736 40.800 0.061 0.000 0.925 545 D HN 0.559 nan 8.370 nan 0.000 0.485 546 A N -0.547 122.328 122.820 0.092 0.000 2.066 546 A HA -0.140 4.089 4.320 -0.152 0.000 0.218 546 A C 1.725 179.320 177.584 0.018 0.000 1.157 546 A CA 0.869 52.944 52.037 0.064 0.000 0.670 546 A CB -0.453 18.589 19.000 0.070 0.000 0.804 546 A HN 0.347 nan 8.150 nan 0.000 0.453 547 H N -0.680 118.408 119.070 0.030 0.000 2.548 547 H HA 0.049 4.579 4.556 -0.042 0.000 0.268 547 H C 0.827 176.116 175.328 -0.065 0.000 0.975 547 H CA 1.249 57.294 56.048 -0.006 0.000 1.195 547 H CB 0.258 30.019 29.762 -0.002 0.000 1.397 547 H HN 0.691 nan 8.280 nan 0.000 0.572 548 R N 0.000 120.494 120.500 -0.010 0.000 2.786 548 R HA 0.000 4.249 4.340 -0.152 0.000 0.208 548 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 548 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535