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 1mrz_1_B DATA FIRST_RESID 302 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT MKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLMTVESRVE MLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVHXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVMNVGFXXX XXXXXNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFMRDEKKFD SIEELKAAID QDVKSARNMI DDIINSKF 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 302 V HA 0.000 nan 4.120 nan 0.000 0.244 302 V C 0.000 176.111 176.094 0.029 0.000 1.182 302 V CA 0.000 62.335 62.300 0.058 0.000 1.235 302 V CB 0.000 31.872 31.823 0.081 0.000 1.184 303 V N 5.421 125.360 119.914 0.041 0.000 2.735 303 V HA 0.838 4.959 4.120 0.002 0.000 0.310 303 V C 0.030 176.152 176.094 0.046 0.000 1.061 303 V CA 0.034 62.345 62.300 0.018 0.000 0.913 303 V CB 2.434 34.292 31.823 0.059 0.000 1.005 303 V HN 1.165 nan 8.190 nan 0.000 0.428 304 S N 4.763 120.489 115.700 0.043 0.000 2.501 304 S HA 0.871 5.343 4.470 0.002 0.000 0.301 304 S C -0.919 173.800 174.600 0.199 0.000 1.096 304 S CA -0.650 57.610 58.200 0.100 0.000 1.063 304 S CB 1.557 64.799 63.200 0.070 0.000 1.042 304 S HN 0.522 nan 8.310 nan 0.000 0.494 305 I N 1.452 122.105 120.570 0.138 0.000 2.619 305 I HA 0.807 4.978 4.170 0.002 0.000 0.292 305 I C 0.363 176.366 176.117 -0.189 0.000 1.100 305 I CA -0.580 60.773 61.300 0.087 0.000 1.043 305 I CB 2.138 40.133 38.000 -0.008 0.000 1.239 305 I HN 1.064 nan 8.210 nan 0.000 0.420 306 G N 3.114 111.651 108.800 -0.439 0.000 2.313 306 G HA2 0.322 4.283 3.960 0.002 0.000 0.296 306 G HA3 0.322 4.283 3.960 0.002 0.000 0.296 306 G C -0.255 174.090 174.900 -0.924 0.000 1.356 306 G CA -0.538 44.035 45.100 -0.878 0.000 0.833 306 G HN 0.267 nan 8.290 nan 0.000 0.552 307 V N -0.393 119.120 119.914 -0.670 0.000 2.346 307 V HA 0.151 4.272 4.120 0.002 0.000 0.244 307 V C 1.650 177.520 176.094 -0.374 0.000 1.037 307 V CA 2.034 64.111 62.300 -0.371 0.000 1.029 307 V CB -1.191 30.525 31.823 -0.178 0.000 0.663 307 V HN 1.094 nan 8.190 nan 0.000 0.454 308 F N 0.016 119.697 119.950 -0.447 0.000 3.074 308 F HA -0.170 4.359 4.527 0.002 0.000 0.289 308 F C 0.326 175.779 175.800 -0.578 0.000 0.863 308 F CA 0.398 57.759 58.000 -1.065 0.000 1.121 308 F CB -2.438 36.164 39.000 -0.662 0.000 1.169 308 F HN 0.339 nan 8.300 nan 0.000 0.570 309 D N 0.629 120.981 120.400 -0.079 0.000 2.363 309 D HA 0.416 5.058 4.640 0.002 0.000 0.263 309 D C 1.273 177.686 176.300 0.189 0.000 1.258 309 D CA 1.884 55.938 54.000 0.091 0.000 0.907 309 D CB 0.444 41.337 40.800 0.155 0.000 1.107 309 D HN 0.648 nan 8.370 nan 0.000 0.495 310 G N 2.485 111.375 108.800 0.150 0.000 2.254 310 G HA2 -0.284 3.678 3.960 0.002 0.000 0.225 310 G HA3 -0.284 3.678 3.960 0.002 0.000 0.225 310 G C 0.672 175.683 174.900 0.185 0.000 1.003 310 G CA -0.152 45.064 45.100 0.193 0.000 0.622 310 G HN 1.398 nan 8.290 nan 0.000 0.507 311 V N 1.930 121.959 119.914 0.192 0.000 5.726 311 V HA -0.211 3.911 4.120 0.002 0.000 0.260 311 V C 1.067 177.285 176.094 0.206 0.000 0.657 311 V CA 2.171 64.571 62.300 0.167 0.000 0.584 311 V CB -2.686 29.154 31.823 0.028 0.000 0.241 311 V HN 1.723 nan 8.190 nan 0.000 0.652 312 H N 0.650 119.909 119.070 0.315 0.000 2.408 312 H HA 0.600 5.157 4.556 0.002 0.000 0.352 312 H C 1.521 176.867 175.328 0.031 0.000 1.607 312 H CA -0.645 55.453 56.048 0.084 0.000 1.445 312 H CB 0.213 29.974 29.762 -0.002 0.000 1.664 312 H HN 0.304 nan 8.280 nan 0.000 0.605 313 I N -2.861 117.872 120.570 0.271 0.000 2.493 313 I HA 0.027 4.199 4.170 0.002 0.000 0.254 313 I C 1.959 178.178 176.117 0.169 0.000 1.160 313 I CA 1.578 62.971 61.300 0.154 0.000 1.445 313 I CB -0.782 37.253 38.000 0.058 0.000 1.086 313 I HN 0.638 nan 8.210 nan 0.000 0.433 314 G N 0.631 109.588 108.800 0.261 0.000 2.402 314 G HA2 -0.190 3.771 3.960 0.002 0.000 0.216 314 G HA3 -0.190 3.771 3.960 0.002 0.000 0.216 314 G C 1.337 176.369 174.900 0.219 0.000 1.162 314 G CA 1.054 46.267 45.100 0.188 0.000 0.777 314 G HN 0.566 nan 8.290 nan 0.000 0.539 315 H N 0.005 119.223 119.070 0.246 0.000 2.353 315 H HA -0.050 4.507 4.556 0.002 0.000 0.300 315 H C 2.888 178.153 175.328 -0.104 0.000 1.090 315 H CA 1.352 57.424 56.048 0.040 0.000 1.327 315 H CB 0.114 29.800 29.762 -0.126 0.000 1.383 315 H HN 0.367 nan 8.280 nan 0.000 0.508 316 Q N 0.644 120.474 119.800 0.050 0.000 2.170 316 Q HA -0.163 4.178 4.340 0.002 0.000 0.203 316 Q C 2.212 178.199 176.000 -0.021 0.000 0.976 316 Q CA 1.115 56.887 55.803 -0.052 0.000 0.858 316 Q CB 0.048 28.833 28.738 0.079 0.000 0.907 316 Q HN 0.378 nan 8.270 nan 0.000 0.433 317 K N 0.497 120.919 120.400 0.037 0.000 2.057 317 K HA -0.149 4.173 4.320 0.002 0.000 0.207 317 K C 1.962 178.572 176.600 0.016 0.000 1.049 317 K CA 1.176 57.482 56.287 0.033 0.000 0.931 317 K CB 0.033 32.562 32.500 0.049 0.000 0.714 317 K HN 0.029 nan 8.250 nan 0.000 0.440 318 V N 1.889 121.826 119.914 0.039 0.000 2.295 318 V HA -0.271 3.850 4.120 0.002 0.000 0.246 318 V C 2.329 178.394 176.094 -0.049 0.000 1.049 318 V CA 1.722 64.048 62.300 0.042 0.000 1.024 318 V CB -0.369 31.551 31.823 0.161 0.000 0.648 318 V HN 0.323 nan 8.190 nan 0.000 0.447 319 L N -0.775 120.335 121.223 -0.188 0.000 2.046 319 L HA -0.156 4.185 4.340 0.002 0.000 0.208 319 L C 2.763 179.578 176.870 -0.091 0.000 1.077 319 L CA 1.613 56.274 54.840 -0.299 0.000 0.747 319 L CB -0.678 40.896 42.059 -0.808 0.000 0.896 319 L HN 0.205 nan 8.230 nan 0.000 0.432 320 R N -0.504 119.983 120.500 -0.021 0.000 2.096 320 R HA -0.123 4.218 4.340 0.002 0.000 0.235 320 R C 2.320 178.626 176.300 0.011 0.000 1.127 320 R CA 1.845 57.974 56.100 0.050 0.000 0.968 320 R CB -0.641 29.691 30.300 0.053 0.000 0.861 320 R HN 0.356 nan 8.270 nan 0.000 0.440 321 T N 1.660 116.206 114.554 -0.012 0.000 2.708 321 T HA -0.199 4.152 4.350 0.002 0.000 0.266 321 T C 1.727 176.419 174.700 -0.014 0.000 1.037 321 T CA 1.522 63.602 62.100 -0.033 0.000 1.146 321 T CB -0.159 68.682 68.868 -0.044 0.000 0.865 321 T HN 0.279 nan 8.240 nan 0.000 0.435 322 M N 0.880 120.483 119.600 0.003 0.000 2.082 322 M HA -0.189 4.292 4.480 0.002 0.000 0.258 322 M C 1.996 178.325 176.300 0.049 0.000 1.069 322 M CA 1.742 57.058 55.300 0.027 0.000 1.102 322 M CB -0.166 32.437 32.600 0.004 0.000 1.336 322 M HN -0.000 nan 8.290 nan 0.000 0.404 323 K N 0.273 120.703 120.400 0.050 0.000 2.057 323 K HA -0.138 4.183 4.320 0.002 0.000 0.207 323 K C 1.829 178.491 176.600 0.103 0.000 1.049 323 K CA 1.356 57.688 56.287 0.074 0.000 0.931 323 K CB -0.603 31.938 32.500 0.069 0.000 0.714 323 K HN 0.492 nan 8.250 nan 0.000 0.440 324 E N 0.948 121.191 120.200 0.071 0.000 2.077 324 E HA -0.104 4.247 4.350 0.002 0.000 0.193 324 E C 2.247 178.954 176.600 0.178 0.000 0.989 324 E CA 0.804 57.264 56.400 0.101 0.000 0.800 324 E CB -0.299 29.409 29.700 0.013 0.000 0.746 324 E HN 0.336 nan 8.360 nan 0.000 0.452 325 I N 1.182 121.817 120.570 0.108 0.000 2.226 325 I HA -0.263 3.908 4.170 0.002 0.000 0.245 325 I C 2.532 178.777 176.117 0.215 0.000 1.100 325 I CA 1.056 62.448 61.300 0.152 0.000 1.374 325 I CB -0.412 37.647 38.000 0.098 0.000 1.057 325 I HN -0.004 nan 8.210 nan 0.000 0.413 326 A N 0.853 123.773 122.820 0.167 0.000 1.883 326 A HA -0.287 4.034 4.320 0.002 0.000 0.217 326 A C 2.253 179.940 177.584 0.171 0.000 1.186 326 A CA 1.774 53.896 52.037 0.143 0.000 0.624 326 A CB -1.051 18.017 19.000 0.114 0.000 0.822 326 A HN 0.454 nan 8.150 nan 0.000 0.444 327 F N -0.724 119.274 119.950 0.080 0.000 2.075 327 F HA -0.143 4.385 4.527 0.002 0.000 0.297 327 F C 1.935 177.799 175.800 0.107 0.000 1.113 327 F CA 1.851 59.897 58.000 0.075 0.000 1.218 327 F CB -0.605 38.439 39.000 0.073 0.000 0.984 327 F HN 0.271 nan 8.300 nan 0.000 0.472 328 F N 1.455 121.435 119.950 0.051 0.000 2.154 328 F HA -0.174 4.354 4.527 0.002 0.000 0.301 328 F C 2.249 177.991 175.800 -0.096 0.000 1.087 328 F CA 1.859 59.833 58.000 -0.045 0.000 1.274 328 F CB -0.391 38.636 39.000 0.045 0.000 1.009 328 F HN -0.091 nan 8.300 nan 0.000 0.485 329 R N 0.154 120.645 120.500 -0.015 0.000 2.317 329 R HA 0.044 4.385 4.340 0.002 0.000 0.208 329 R C 0.035 176.261 176.300 -0.123 0.000 0.914 329 R CA 0.040 56.084 56.100 -0.092 0.000 1.060 329 R CB 0.095 30.422 30.300 0.045 0.000 1.015 329 R HN -0.054 nan 8.270 nan 0.000 0.498 330 K N 1.747 122.053 120.400 -0.157 0.000 3.148 330 K HA -0.192 4.129 4.320 0.002 0.000 0.267 330 K C -0.725 175.839 176.600 -0.061 0.000 0.996 330 K CA 0.895 57.096 56.287 -0.144 0.000 0.737 330 K CB -1.347 31.049 32.500 -0.175 0.000 1.308 330 K HN 0.302 nan 8.250 nan 0.000 0.470 331 D N -0.133 120.258 120.400 -0.016 0.000 2.497 331 D HA 0.399 5.041 4.640 0.002 0.000 0.243 331 D C -0.542 175.772 176.300 0.023 0.000 1.039 331 D CA -0.582 53.421 54.000 0.006 0.000 1.052 331 D CB 1.139 41.952 40.800 0.021 0.000 1.344 331 D HN -0.047 nan 8.370 nan 0.000 0.553 332 D N -0.275 120.135 120.400 0.017 0.000 2.340 332 D HA 0.395 5.036 4.640 0.002 0.000 0.251 332 D C -0.433 175.875 176.300 0.013 0.000 1.080 332 D CA -0.219 53.790 54.000 0.015 0.000 0.971 332 D CB 1.392 42.193 40.800 0.001 0.000 1.137 332 D HN 0.098 nan 8.370 nan 0.000 0.475 333 S N 0.253 115.957 115.700 0.007 0.000 2.593 333 S HA 0.630 5.101 4.470 0.002 0.000 0.297 333 S C -0.430 174.141 174.600 -0.049 0.000 1.112 333 S CA -0.787 57.409 58.200 -0.006 0.000 1.043 333 S CB 1.290 64.496 63.200 0.011 0.000 1.054 333 S HN 0.288 nan 8.310 nan 0.000 0.516 334 L N 3.260 124.430 121.223 -0.088 0.000 2.505 334 L HA 0.578 4.919 4.340 0.002 0.000 0.266 334 L C -1.881 174.864 176.870 -0.208 0.000 0.954 334 L CA -0.577 54.155 54.840 -0.179 0.000 0.852 334 L CB 1.247 43.146 42.059 -0.267 0.000 1.282 334 L HN 0.664 nan 8.230 nan 0.000 0.403 335 I N 4.450 124.902 120.570 -0.196 0.000 2.339 335 I HA 0.261 4.433 4.170 0.002 0.000 0.290 335 I C -1.197 174.859 176.117 -0.102 0.000 0.994 335 I CA -0.570 60.659 61.300 -0.118 0.000 1.191 335 I CB 1.358 39.287 38.000 -0.117 0.000 1.343 335 I HN 0.423 nan 8.210 nan 0.000 0.458 336 Y N 4.146 124.496 120.300 0.082 0.000 2.353 336 Y HA 0.289 4.840 4.550 0.002 0.000 0.340 336 Y C 0.680 176.654 175.900 0.122 0.000 0.972 336 Y CA -0.605 57.526 58.100 0.051 0.000 1.157 336 Y CB 1.650 40.116 38.460 0.010 0.000 1.157 336 Y HN 0.376 nan 8.280 nan 0.000 0.495 337 T N 5.707 120.414 114.554 0.256 0.000 2.758 337 T HA 0.548 4.899 4.350 0.002 0.000 0.285 337 T C -0.212 174.523 174.700 0.058 0.000 0.981 337 T CA -0.586 61.625 62.100 0.185 0.000 0.965 337 T CB -0.032 68.955 68.868 0.199 0.000 0.927 337 T HN 0.468 nan 8.240 nan 0.000 0.448 338 I N 5.169 125.738 120.570 -0.002 0.000 2.471 338 I HA 0.094 4.265 4.170 0.002 0.000 0.286 338 I C 2.032 178.090 176.117 -0.097 0.000 1.079 338 I CA -0.336 60.963 61.300 -0.003 0.000 1.398 338 I CB 1.350 39.376 38.000 0.043 0.000 1.403 338 I HN 0.878 nan 8.210 nan 0.000 0.530 339 S N 5.975 121.583 115.700 -0.153 0.000 2.369 339 S HA -0.211 4.260 4.470 0.002 0.000 0.225 339 S C 0.233 174.371 174.600 -0.771 0.000 1.043 339 S CA 1.199 59.092 58.200 -0.511 0.000 1.074 339 S CB -0.270 62.583 63.200 -0.578 0.000 0.962 339 S HN 0.545 nan 8.310 nan 0.000 0.433 340 Y N 1.463 121.677 120.300 -0.142 0.000 2.553 340 Y HA 0.671 5.222 4.550 0.002 0.000 0.347 340 Y C -2.708 172.914 175.900 -0.463 0.000 1.019 340 Y CA -2.914 54.948 58.100 -0.396 0.000 1.032 340 Y CB 1.349 39.377 38.460 -0.719 0.000 1.284 340 Y HN 0.044 nan 8.280 nan 0.000 0.466 341 P HA 0.225 nan 4.420 nan 0.000 0.276 341 P C -2.446 174.523 177.300 -0.552 0.000 1.244 341 P CA -1.805 61.087 63.100 -0.346 0.000 0.801 341 P CB 1.639 33.254 31.700 -0.142 0.000 1.006 342 P HA -0.159 nan 4.420 nan 0.000 0.218 342 P C 1.151 178.377 177.300 -0.123 0.000 1.148 342 P CA 1.547 64.453 63.100 -0.324 0.000 0.822 342 P CB -0.056 31.612 31.700 -0.053 0.000 0.784 343 E N -1.758 118.327 120.200 -0.192 0.000 2.267 343 E HA -0.211 4.140 4.350 0.002 0.000 0.197 343 E C 1.741 177.994 176.600 -0.578 0.000 0.998 343 E CA 0.796 57.078 56.400 -0.197 0.000 0.830 343 E CB -1.262 28.430 29.700 -0.014 0.000 0.751 343 E HN 0.397 nan 8.360 nan 0.000 0.491 344 Y N -0.540 119.066 120.300 -1.157 0.000 2.315 344 Y HA -0.198 4.353 4.550 0.002 0.000 0.288 344 Y C 0.804 176.103 175.900 -1.002 0.000 1.154 344 Y CA 1.251 58.385 58.100 -1.610 0.000 1.229 344 Y CB 0.033 37.629 38.460 -1.440 0.000 0.980 344 Y HN 0.008 nan 8.280 nan 0.000 0.540 345 F N -0.104 119.732 119.950 -0.190 0.000 2.639 345 F HA 0.296 4.824 4.527 0.002 0.000 0.302 345 F C -0.177 175.601 175.800 -0.037 0.000 1.097 345 F CA -0.221 57.749 58.000 -0.050 0.000 1.294 345 F CB -0.060 39.054 39.000 0.190 0.000 1.027 345 F HN -0.190 nan 8.300 nan 0.000 0.550 346 L N -0.163 121.077 121.223 0.028 0.000 2.286 346 L HA 0.548 4.889 4.340 0.002 0.000 0.265 346 L C -2.151 174.735 176.870 0.028 0.000 1.012 346 L CA -2.301 52.568 54.840 0.049 0.000 0.818 346 L CB 0.993 43.081 42.059 0.048 0.000 1.337 346 L HN -0.252 nan 8.230 nan 0.000 0.438 347 P HA 0.042 nan 4.420 nan 0.000 0.267 347 P C -1.000 176.330 177.300 0.050 0.000 1.200 347 P CA 0.123 63.243 63.100 0.033 0.000 0.772 347 P CB 0.201 31.917 31.700 0.027 0.000 0.855 348 D N -0.447 119.976 120.400 0.039 0.000 2.689 348 D HA -0.232 4.410 4.640 0.002 0.000 0.237 348 D C -0.431 175.915 176.300 0.075 0.000 1.148 348 D CA 0.753 54.774 54.000 0.036 0.000 0.656 348 D CB -1.761 39.049 40.800 0.017 0.000 1.050 348 D HN 0.242 nan 8.370 nan 0.000 0.426 349 F N 0.730 120.629 119.950 -0.085 0.000 2.445 349 F HA 0.337 4.865 4.527 0.002 0.000 0.359 349 F C -1.171 174.583 175.800 -0.078 0.000 1.101 349 F CA -2.165 55.780 58.000 -0.091 0.000 1.177 349 F CB 0.982 39.887 39.000 -0.160 0.000 1.110 349 F HN -0.206 nan 8.300 nan 0.000 0.522 350 P HA 0.142 nan 4.420 nan 0.000 0.218 350 P C -0.135 176.811 177.300 -0.591 0.000 1.148 350 P CA 1.389 64.185 63.100 -0.507 0.000 0.822 350 P CB -0.175 31.268 31.700 -0.429 0.000 0.784 351 G N -1.785 106.292 108.800 -1.205 0.000 2.484 351 G HA2 -0.050 3.912 3.960 0.002 0.000 0.685 351 G HA3 -0.050 3.912 3.960 0.002 0.000 0.685 351 G C -1.087 173.657 174.900 -0.259 0.000 1.294 351 G CA -1.051 43.743 45.100 -0.510 0.000 0.879 351 G HN 0.139 nan 8.290 nan 0.000 0.646 352 L N 0.745 122.089 121.223 0.201 0.000 2.452 352 L HA 0.304 4.646 4.340 0.002 0.000 0.267 352 L C 1.974 178.943 176.870 0.164 0.000 1.188 352 L CA -0.672 54.317 54.840 0.248 0.000 0.821 352 L CB 0.522 42.769 42.059 0.314 0.000 1.102 352 L HN 0.577 nan 8.230 nan 0.000 0.470 353 L N 2.030 123.365 121.223 0.186 0.000 2.217 353 L HA 0.028 4.370 4.340 0.002 0.000 0.211 353 L C 0.621 177.625 176.870 0.223 0.000 1.107 353 L CA 0.917 55.913 54.840 0.260 0.000 0.783 353 L CB -0.107 42.111 42.059 0.265 0.000 0.919 353 L HN 0.671 nan 8.230 nan 0.000 0.442 354 M N -2.507 117.181 119.600 0.145 0.000 2.682 354 M HA 0.385 4.866 4.480 0.002 0.000 0.272 354 M C -0.381 175.966 176.300 0.078 0.000 1.232 354 M CA -0.842 54.501 55.300 0.072 0.000 0.849 354 M CB 1.619 34.243 32.600 0.041 0.000 1.695 354 M HN -0.143 nan 8.290 nan 0.000 0.481 355 T N -0.588 113.994 114.554 0.046 0.000 2.802 355 T HA 0.297 4.649 4.350 0.002 0.000 0.305 355 T C 1.114 175.835 174.700 0.035 0.000 1.053 355 T CA -0.512 61.623 62.100 0.058 0.000 1.058 355 T CB 0.841 69.730 68.868 0.035 0.000 0.988 355 T HN 0.515 nan 8.240 nan 0.000 0.539 356 V N 1.039 120.966 119.914 0.022 0.000 2.407 356 V HA -0.130 3.991 4.120 0.002 0.000 0.248 356 V C 2.821 178.903 176.094 -0.019 0.000 1.055 356 V CA 2.202 64.482 62.300 -0.034 0.000 1.049 356 V CB -1.129 30.629 31.823 -0.109 0.000 0.662 356 V HN 1.065 nan 8.190 nan 0.000 0.455 357 E N 0.393 120.589 120.200 -0.006 0.000 2.058 357 E HA -0.235 4.117 4.350 0.002 0.000 0.194 357 E C 2.345 178.938 176.600 -0.012 0.000 0.997 357 E CA 1.831 58.227 56.400 -0.007 0.000 0.801 357 E CB -0.112 29.588 29.700 -0.001 0.000 0.746 357 E HN 0.601 nan 8.360 nan 0.000 0.450 358 S N 0.393 116.086 115.700 -0.012 0.000 2.368 358 S HA -0.167 4.304 4.470 0.002 0.000 0.225 358 S C 1.865 176.458 174.600 -0.011 0.000 1.030 358 S CA 1.100 59.288 58.200 -0.020 0.000 0.999 358 S CB -0.306 62.877 63.200 -0.029 0.000 0.844 358 S HN 0.281 nan 8.310 nan 0.000 0.459 359 R N 1.083 121.581 120.500 -0.002 0.000 2.083 359 R HA -0.096 4.245 4.340 0.002 0.000 0.237 359 R C 2.038 178.334 176.300 -0.007 0.000 1.137 359 R CA 1.559 57.660 56.100 0.001 0.000 0.951 359 R CB -0.543 29.759 30.300 0.003 0.000 0.851 359 R HN 0.290 nan 8.270 nan 0.000 0.434 360 V N 1.417 121.325 119.914 -0.010 0.000 2.407 360 V HA -0.214 3.907 4.120 0.002 0.000 0.248 360 V C 2.384 178.474 176.094 -0.006 0.000 1.055 360 V CA 2.096 64.391 62.300 -0.009 0.000 1.049 360 V CB -0.574 31.244 31.823 -0.009 0.000 0.662 360 V HN 0.484 nan 8.190 nan 0.000 0.455 361 E N -0.169 120.026 120.200 -0.008 0.000 2.085 361 E HA -0.245 4.106 4.350 0.002 0.000 0.194 361 E C 2.267 178.868 176.600 0.002 0.000 0.994 361 E CA 1.636 58.030 56.400 -0.009 0.000 0.801 361 E CB -0.105 29.583 29.700 -0.020 0.000 0.743 361 E HN 0.555 nan 8.360 nan 0.000 0.453 362 M N 0.177 119.785 119.600 0.013 0.000 2.156 362 M HA -0.125 4.356 4.480 0.002 0.000 0.264 362 M C 2.398 178.763 176.300 0.109 0.000 1.067 362 M CA 1.079 56.409 55.300 0.049 0.000 1.131 362 M CB -0.144 32.488 32.600 0.053 0.000 1.368 362 M HN 0.180 nan 8.290 nan 0.000 0.416 363 L N -0.746 120.502 121.223 0.040 0.000 2.083 363 L HA -0.165 4.177 4.340 0.002 0.000 0.209 363 L C 2.481 179.401 176.870 0.082 0.000 1.083 363 L CA 0.884 55.731 54.840 0.012 0.000 0.752 363 L CB -0.685 41.307 42.059 -0.111 0.000 0.899 363 L HN 0.234 nan 8.230 nan 0.000 0.433 364 S N -0.389 115.333 115.700 0.036 0.000 2.442 364 S HA -0.118 4.353 4.470 0.002 0.000 0.236 364 S C 1.938 176.546 174.600 0.014 0.000 1.007 364 S CA 0.930 59.141 58.200 0.017 0.000 0.965 364 S CB -0.230 62.969 63.200 -0.002 0.000 0.773 364 S HN 0.388 nan 8.310 nan 0.000 0.504 365 R N -0.549 119.958 120.500 0.011 0.000 2.235 365 R HA -0.013 4.328 4.340 0.002 0.000 0.213 365 R C 1.425 177.631 176.300 -0.157 0.000 1.059 365 R CA 0.959 57.004 56.100 -0.091 0.000 0.997 365 R CB -0.219 29.985 30.300 -0.160 0.000 0.884 365 R HN 0.482 nan 8.270 nan 0.000 0.462 366 Y N -0.178 120.074 120.300 -0.080 0.000 2.230 366 Y HA 0.200 4.751 4.550 0.002 0.000 0.294 366 Y C 1.101 176.956 175.900 -0.075 0.000 1.120 366 Y CA 0.694 58.743 58.100 -0.085 0.000 1.129 366 Y CB 0.352 38.739 38.460 -0.121 0.000 1.040 366 Y HN 0.020 nan 8.280 nan 0.000 0.519 367 A N -0.680 122.194 122.820 0.090 0.000 2.564 367 A HA 0.490 4.811 4.320 0.002 0.000 0.291 367 A C -1.054 176.523 177.584 -0.012 0.000 1.102 367 A CA -1.005 51.044 52.037 0.019 0.000 0.660 367 A CB 0.467 19.469 19.000 0.003 0.000 1.283 367 A HN 0.082 nan 8.150 nan 0.000 0.430 368 R N 0.390 120.872 120.500 -0.030 0.000 2.537 368 R HA 0.325 4.667 4.340 0.002 0.000 0.281 368 R C -0.867 175.394 176.300 -0.065 0.000 0.988 368 R CA 1.139 57.213 56.100 -0.043 0.000 1.077 368 R CB 0.038 30.308 30.300 -0.050 0.000 0.932 368 R HN 0.627 nan 8.270 nan 0.000 0.409 369 T N 3.981 118.507 114.554 -0.048 0.000 2.824 369 T HA 0.390 4.742 4.350 0.002 0.000 0.282 369 T C -1.072 173.615 174.700 -0.020 0.000 0.993 369 T CA -0.592 61.481 62.100 -0.045 0.000 0.967 369 T CB 1.761 70.614 68.868 -0.026 0.000 0.960 369 T HN 0.288 nan 8.240 nan 0.000 0.441 370 V N 3.785 123.696 119.914 -0.004 0.000 2.487 370 V HA 0.422 4.544 4.120 0.002 0.000 0.298 370 V C -0.108 176.065 176.094 0.132 0.000 1.028 370 V CA -0.816 61.528 62.300 0.073 0.000 0.860 370 V CB 2.018 33.915 31.823 0.123 0.000 0.991 370 V HN 0.722 nan 8.190 nan 0.000 0.427 371 V N 6.442 126.404 119.914 0.080 0.000 2.498 371 V HA 0.372 4.493 4.120 0.002 0.000 0.279 371 V C 0.012 176.124 176.094 0.030 0.000 1.048 371 V CA -0.314 62.013 62.300 0.045 0.000 0.967 371 V CB 1.310 33.132 31.823 -0.002 0.000 0.988 371 V HN 0.587 nan 8.190 nan 0.000 0.473 372 L N 4.021 125.240 121.223 -0.006 0.000 2.287 372 L HA 0.425 4.766 4.340 0.002 0.000 0.287 372 L C 0.166 177.038 176.870 0.004 0.000 1.022 372 L CA -0.579 54.217 54.840 -0.074 0.000 0.814 372 L CB 1.486 43.414 42.059 -0.218 0.000 1.217 372 L HN 0.584 nan 8.230 nan 0.000 0.420 373 D N 2.627 123.052 120.400 0.042 0.000 2.349 373 D HA -0.098 4.543 4.640 0.002 0.000 0.266 373 D C 0.792 177.195 176.300 0.172 0.000 1.293 373 D CA 0.115 54.181 54.000 0.109 0.000 0.926 373 D CB 0.641 41.512 40.800 0.118 0.000 1.090 373 D HN 0.392 nan 8.370 nan 0.000 0.502 374 F N 5.054 125.074 119.950 0.118 0.000 2.065 374 F HA -0.241 4.287 4.527 0.002 0.000 0.298 374 F C 1.577 177.472 175.800 0.159 0.000 1.112 374 F CA 1.350 59.444 58.000 0.157 0.000 1.212 374 F CB -0.483 38.678 39.000 0.269 0.000 0.975 374 F HN 0.402 nan 8.300 nan 0.000 0.476 375 F N 1.051 120.962 119.950 -0.065 0.000 2.236 375 F HA -0.176 4.352 4.527 0.002 0.000 0.302 375 F C 2.437 178.074 175.800 -0.272 0.000 1.073 375 F CA 1.632 59.460 58.000 -0.287 0.000 1.336 375 F CB -0.393 38.532 39.000 -0.126 0.000 1.040 375 F HN -0.058 nan 8.300 nan 0.000 0.507 376 R N -0.038 120.444 120.500 -0.029 0.000 2.055 376 R HA 0.019 4.360 4.340 0.002 0.000 0.221 376 R C 2.392 178.637 176.300 -0.092 0.000 1.154 376 R CA 1.577 57.652 56.100 -0.040 0.000 0.975 376 R CB -0.719 29.614 30.300 0.055 0.000 0.869 376 R HN 0.386 nan 8.270 nan 0.000 0.437 377 I N 0.861 121.407 120.570 -0.040 0.000 2.530 377 I HA -0.230 3.942 4.170 0.002 0.000 0.257 377 I C 2.006 178.068 176.117 -0.091 0.000 1.179 377 I CA 1.558 62.889 61.300 0.053 0.000 1.440 377 I CB -0.462 37.653 38.000 0.191 0.000 1.087 377 I HN 0.087 nan 8.210 nan 0.000 0.440 378 K N 0.623 120.797 120.400 -0.377 0.000 2.362 378 K HA -0.127 4.194 4.320 0.002 0.000 0.200 378 K C 0.777 177.187 176.600 -0.317 0.000 1.046 378 K CA 1.573 57.578 56.287 -0.470 0.000 0.952 378 K CB -0.282 31.660 32.500 -0.930 0.000 0.753 378 K HN 0.350 nan 8.250 nan 0.000 0.466 379 D N 0.858 121.103 120.400 -0.259 0.000 2.360 379 D HA 0.123 4.764 4.640 0.002 0.000 0.210 379 D C 0.321 176.558 176.300 -0.106 0.000 1.047 379 D CA 0.132 54.017 54.000 -0.191 0.000 0.854 379 D CB 0.230 40.915 40.800 -0.192 0.000 0.936 379 D HN 0.185 nan 8.370 nan 0.000 0.514 380 L N 1.596 122.790 121.223 -0.048 0.000 2.397 380 L HA 0.146 4.487 4.340 0.002 0.000 0.271 380 L C 1.185 178.054 176.870 -0.003 0.000 1.148 380 L CA -0.416 54.437 54.840 0.021 0.000 0.825 380 L CB 0.888 43.037 42.059 0.149 0.000 1.117 380 L HN -0.043 nan 8.230 nan 0.000 0.456 381 T N -0.364 114.185 114.554 -0.009 0.000 2.856 381 T HA 0.102 4.453 4.350 0.002 0.000 0.306 381 T C -1.875 172.810 174.700 -0.024 0.000 1.062 381 T CA -1.351 60.715 62.100 -0.056 0.000 1.083 381 T CB 0.777 69.626 68.868 -0.032 0.000 0.984 381 T HN 0.378 nan 8.240 nan 0.000 0.542 382 P HA -0.084 nan 4.420 nan 0.000 0.215 382 P C 1.334 178.719 177.300 0.142 0.000 1.153 382 P CA 1.059 63.968 63.100 -0.319 0.000 0.853 382 P CB 0.042 30.883 31.700 -1.431 0.000 0.788 383 E N -0.641 119.667 120.200 0.181 0.000 2.077 383 E HA -0.119 4.232 4.350 0.002 0.000 0.193 383 E C 2.311 179.062 176.600 0.252 0.000 0.989 383 E CA 1.630 58.257 56.400 0.379 0.000 0.800 383 E CB -1.477 28.387 29.700 0.273 0.000 0.746 383 E HN 0.210 nan 8.360 nan 0.000 0.452 384 G N 0.139 109.039 108.800 0.167 0.000 2.440 384 G HA2 -0.307 3.655 3.960 0.002 0.000 0.218 384 G HA3 -0.307 3.655 3.960 0.002 0.000 0.218 384 G C 1.486 176.459 174.900 0.122 0.000 1.154 384 G CA 0.742 45.904 45.100 0.103 0.000 0.767 384 G HN 0.280 nan 8.290 nan 0.000 0.552 385 F N 1.216 121.237 119.950 0.119 0.000 2.095 385 F HA -0.134 4.394 4.527 0.002 0.000 0.298 385 F C 2.745 178.619 175.800 0.124 0.000 1.104 385 F CA 1.720 59.822 58.000 0.170 0.000 1.232 385 F CB -0.234 38.917 39.000 0.252 0.000 0.987 385 F HN 0.012 nan 8.300 nan 0.000 0.475 386 V N 0.466 120.595 119.914 0.358 0.000 2.343 386 V HA -0.292 3.829 4.120 0.002 0.000 0.247 386 V C 2.137 178.260 176.094 0.049 0.000 1.051 386 V CA 2.311 64.751 62.300 0.233 0.000 1.036 386 V CB -0.785 31.255 31.823 0.361 0.000 0.654 386 V HN 0.369 nan 8.190 nan 0.000 0.451 387 E N -0.148 120.071 120.200 0.031 0.000 2.106 387 E HA -0.175 4.176 4.350 0.002 0.000 0.192 387 E C 2.437 178.938 176.600 -0.164 0.000 0.984 387 E CA 0.989 57.366 56.400 -0.039 0.000 0.806 387 E CB -0.147 29.544 29.700 -0.015 0.000 0.750 387 E HN 0.530 nan 8.360 nan 0.000 0.458 388 R N -0.704 119.593 120.500 -0.338 0.000 2.161 388 R HA -0.004 4.337 4.340 0.002 0.000 0.213 388 R C 0.979 176.808 176.300 -0.786 0.000 1.055 388 R CA 0.873 56.586 56.100 -0.646 0.000 0.996 388 R CB 0.274 29.969 30.300 -1.008 0.000 0.901 388 R HN 0.249 nan 8.270 nan 0.000 0.456 389 Y N -1.600 118.501 120.300 -0.332 0.000 2.423 389 Y HA 0.266 4.817 4.550 0.002 0.000 0.257 389 Y C 1.180 177.034 175.900 -0.076 0.000 1.087 389 Y CA -0.084 57.816 58.100 -0.335 0.000 1.258 389 Y CB 0.727 38.608 38.460 -0.965 0.000 1.237 389 Y HN -0.153 nan 8.280 nan 0.000 0.517 390 L N 0.257 121.510 121.223 0.050 0.000 3.014 390 L HA 0.254 4.595 4.340 0.002 0.000 0.263 390 L C 0.518 177.436 176.870 0.079 0.000 1.207 390 L CA -0.311 54.599 54.840 0.116 0.000 1.017 390 L CB 0.247 42.388 42.059 0.137 0.000 1.360 390 L HN 0.022 nan 8.230 nan 0.000 0.560 391 S N -0.063 115.664 115.700 0.046 0.000 2.546 391 S HA 0.296 4.767 4.470 0.002 0.000 0.290 391 S C 1.422 176.044 174.600 0.037 0.000 1.290 391 S CA 0.400 58.619 58.200 0.031 0.000 1.069 391 S CB 1.050 64.255 63.200 0.009 0.000 0.846 391 S HN 0.582 nan 8.310 nan 0.000 0.495 392 G N 1.540 110.359 108.800 0.031 0.000 2.184 392 G HA2 -0.256 3.705 3.960 0.002 0.000 0.264 392 G HA3 -0.256 3.705 3.960 0.002 0.000 0.264 392 G C 0.092 175.014 174.900 0.036 0.000 0.975 392 G CA 0.072 45.188 45.100 0.028 0.000 0.642 392 G HN 1.288 nan 8.290 nan 0.000 0.536 393 V N 2.068 122.012 119.914 0.051 0.000 2.455 393 V HA 0.471 4.592 4.120 0.002 0.000 0.273 393 V C 1.460 177.587 176.094 0.054 0.000 1.045 393 V CA 0.741 63.076 62.300 0.059 0.000 0.976 393 V CB 1.409 33.283 31.823 0.086 0.000 0.993 393 V HN 0.736 nan 8.190 nan 0.000 0.475 394 S N 2.797 118.528 115.700 0.051 0.000 2.524 394 S HA 0.534 5.006 4.470 0.002 0.000 0.215 394 S C 0.533 175.165 174.600 0.053 0.000 0.986 394 S CA 0.292 58.520 58.200 0.046 0.000 0.911 394 S CB 0.494 63.720 63.200 0.044 0.000 0.805 394 S HN 1.076 nan 8.310 nan 0.000 0.501 395 A N 0.766 123.628 122.820 0.071 0.000 2.459 395 A HA 0.724 5.045 4.320 0.002 0.000 0.296 395 A C -1.146 176.493 177.584 0.091 0.000 1.039 395 A CA -0.595 51.494 52.037 0.087 0.000 0.698 395 A CB 1.753 20.851 19.000 0.163 0.000 1.261 395 A HN 0.267 nan 8.150 nan 0.000 0.405 396 V N 2.107 122.065 119.914 0.073 0.000 2.656 396 V HA 0.603 4.725 4.120 0.002 0.000 0.307 396 V C -0.573 175.565 176.094 0.073 0.000 1.051 396 V CA -0.568 61.769 62.300 0.060 0.000 0.893 396 V CB 1.945 33.788 31.823 0.032 0.000 0.999 396 V HN 0.747 nan 8.190 nan 0.000 0.426 397 V N 5.337 125.288 119.914 0.062 0.000 2.409 397 V HA 0.776 4.897 4.120 0.002 0.000 0.291 397 V C -0.222 175.862 176.094 -0.016 0.000 1.020 397 V CA -0.470 61.878 62.300 0.080 0.000 0.848 397 V CB 1.619 33.502 31.823 0.100 0.000 0.990 397 V HN 0.786 nan 8.190 nan 0.000 0.430 398 V N 1.877 121.759 119.914 -0.053 0.000 3.182 398 V HA 1.050 5.171 4.120 0.002 0.000 0.308 398 V C 0.346 176.443 176.094 0.006 0.000 1.240 398 V CA -0.232 61.971 62.300 -0.161 0.000 1.063 398 V CB 1.559 33.019 31.823 -0.605 0.000 1.076 398 V HN 0.867 nan 8.190 nan 0.000 0.446 399 G N 0.202 109.031 108.800 0.049 0.000 2.510 399 G HA2 0.536 4.497 3.960 0.002 0.000 0.280 399 G HA3 0.536 4.497 3.960 0.002 0.000 0.280 399 G C -0.337 174.647 174.900 0.140 0.000 1.386 399 G CA -0.947 44.225 45.100 0.121 0.000 1.047 399 G HN 0.750 nan 8.290 nan 0.000 0.527 400 R N 0.073 120.654 120.500 0.134 0.000 2.615 400 R HA 0.198 4.539 4.340 0.002 0.000 0.270 400 R C -0.168 176.219 176.300 0.144 0.000 1.081 400 R CA -0.225 55.951 56.100 0.127 0.000 1.154 400 R CB 0.099 30.455 30.300 0.093 0.000 1.063 400 R HN 0.657 nan 8.270 nan 0.000 0.519 401 D N 0.432 120.910 120.400 0.129 0.000 2.837 401 D HA -0.253 4.389 4.640 0.002 0.000 0.230 401 D C -0.277 176.102 176.300 0.131 0.000 1.152 401 D CA 0.742 54.803 54.000 0.101 0.000 0.736 401 D CB -1.376 39.464 40.800 0.066 0.000 1.084 401 D HN 0.369 nan 8.370 nan 0.000 0.429 402 F N 1.684 121.661 119.950 0.044 0.000 2.538 402 F HA 0.276 4.804 4.527 0.002 0.000 0.371 402 F C 0.657 176.490 175.800 0.055 0.000 1.087 402 F CA 0.170 58.201 58.000 0.052 0.000 1.250 402 F CB 0.448 39.495 39.000 0.078 0.000 1.110 402 F HN -0.185 nan 8.300 nan 0.000 0.570 403 R N 6.573 126.631 120.500 -0.737 0.000 2.771 403 R HA 0.584 4.926 4.340 0.002 0.000 0.274 403 R C -1.522 174.351 176.300 -0.712 0.000 0.987 403 R CA -0.792 54.921 56.100 -0.646 0.000 0.908 403 R CB 1.909 32.017 30.300 -0.321 0.000 1.213 403 R HN 0.762 nan 8.270 nan 0.000 0.468 404 F N -2.379 117.145 119.950 -0.709 0.000 2.741 404 F HA 0.665 5.193 4.527 0.002 0.000 0.311 404 F C 0.104 175.614 175.800 -0.484 0.000 1.149 404 F CA -0.216 57.392 58.000 -0.653 0.000 0.930 404 F CB 1.083 39.471 39.000 -1.020 0.000 1.312 404 F HN 0.836 nan 8.300 nan 0.000 0.450 405 G N 1.576 110.238 108.800 -0.231 0.000 2.741 405 G HA2 -0.162 3.800 3.960 0.002 0.000 0.222 405 G HA3 -0.162 3.800 3.960 0.002 0.000 0.222 405 G C -0.831 173.911 174.900 -0.264 0.000 1.364 405 G CA -0.403 44.565 45.100 -0.220 0.000 0.866 405 G HN 1.131 nan 8.290 nan 0.000 0.555 406 K N 0.856 121.118 120.400 -0.229 0.000 2.466 406 K HA 0.082 4.403 4.320 0.002 0.000 0.278 406 K C 1.214 177.684 176.600 -0.217 0.000 1.048 406 K CA 1.078 57.242 56.287 -0.206 0.000 1.088 406 K CB -0.645 31.753 32.500 -0.169 0.000 0.884 406 K HN 0.722 nan 8.250 nan 0.000 0.478 407 N N 3.055 121.646 118.700 -0.182 0.000 2.708 407 N HA -0.311 4.430 4.740 0.002 0.000 0.249 407 N C -0.284 175.120 175.510 -0.178 0.000 1.097 407 N CA 0.166 53.124 53.050 -0.154 0.000 0.710 407 N CB -0.816 37.590 38.487 -0.134 0.000 1.032 407 N HN 0.846 nan 8.380 nan 0.000 0.551 408 A N -1.243 121.447 122.820 -0.217 0.000 2.799 408 A HA -0.303 4.019 4.320 0.002 0.000 0.287 408 A C 1.637 179.010 177.584 -0.351 0.000 1.484 408 A CA 1.557 53.432 52.037 -0.271 0.000 0.813 408 A CB -2.194 16.702 19.000 -0.174 0.000 1.009 408 A HN 1.030 nan 8.150 nan 0.000 0.545 409 S N -1.080 114.386 115.700 -0.390 0.000 2.481 409 S HA 0.324 4.795 4.470 0.002 0.000 0.231 409 S C 1.192 175.434 174.600 -0.597 0.000 0.996 409 S CA 0.758 58.720 58.200 -0.397 0.000 0.942 409 S CB -0.334 62.666 63.200 -0.332 0.000 0.768 409 S HN 2.003 nan 8.310 nan 0.000 0.520 410 G N 1.986 110.185 108.800 -1.001 0.000 2.415 410 G HA2 0.532 4.494 3.960 0.002 0.000 0.269 410 G HA3 0.532 4.494 3.960 0.002 0.000 0.269 410 G C -0.385 173.855 174.900 -1.101 0.000 1.209 410 G CA -0.566 43.547 45.100 -1.645 0.000 0.835 410 G HN 0.621 nan 8.290 nan 0.000 0.534 411 N N -0.764 117.697 118.700 -0.397 0.000 3.364 411 N HA 0.513 5.254 4.740 0.002 0.000 0.294 411 N C 0.953 176.704 175.510 0.403 0.000 1.562 411 N CA -0.092 52.983 53.050 0.042 0.000 0.862 411 N CB 0.678 39.156 38.487 -0.015 0.000 1.691 411 N HN 0.481 nan 8.380 nan 0.000 0.572 412 A N 0.094 123.142 122.820 0.378 0.000 1.908 412 A HA -0.095 4.226 4.320 0.002 0.000 0.218 412 A C 1.896 179.620 177.584 0.233 0.000 1.181 412 A CA 2.217 54.451 52.037 0.327 0.000 0.627 412 A CB -1.368 17.770 19.000 0.231 0.000 0.818 412 A HN 0.611 nan 8.150 nan 0.000 0.445 413 S N -1.241 114.570 115.700 0.185 0.000 2.370 413 S HA -0.154 4.317 4.470 0.002 0.000 0.226 413 S C 1.652 176.347 174.600 0.158 0.000 1.033 413 S CA 1.512 59.791 58.200 0.133 0.000 1.011 413 S CB -0.515 62.746 63.200 0.102 0.000 0.852 413 S HN 0.636 nan 8.310 nan 0.000 0.457 414 F N 2.220 122.227 119.950 0.096 0.000 2.134 414 F HA -0.066 4.462 4.527 0.002 0.000 0.299 414 F C 1.798 177.700 175.800 0.170 0.000 1.097 414 F CA 1.219 59.286 58.000 0.112 0.000 1.264 414 F CB -0.294 38.762 39.000 0.094 0.000 1.001 414 F HN 0.098 nan 8.300 nan 0.000 0.479 415 L N -0.170 121.269 121.223 0.360 0.000 2.083 415 L HA -0.193 4.149 4.340 0.002 0.000 0.209 415 L C 2.626 179.527 176.870 0.053 0.000 1.083 415 L CA 1.266 56.251 54.840 0.241 0.000 0.752 415 L CB -0.649 41.595 42.059 0.308 0.000 0.899 415 L HN 0.075 nan 8.230 nan 0.000 0.433 416 R N 0.345 120.867 120.500 0.037 0.000 2.075 416 R HA -0.129 4.212 4.340 0.002 0.000 0.232 416 R C 2.117 178.383 176.300 -0.058 0.000 1.126 416 R CA 1.042 57.134 56.100 -0.014 0.000 0.963 416 R CB -0.227 30.068 30.300 -0.008 0.000 0.858 416 R HN 0.328 nan 8.270 nan 0.000 0.435 417 K N 0.518 120.857 120.400 -0.102 0.000 2.519 417 K HA -0.057 4.264 4.320 0.002 0.000 0.196 417 K C 1.006 177.499 176.600 -0.179 0.000 1.041 417 K CA 0.705 56.907 56.287 -0.142 0.000 0.954 417 K CB 0.206 32.600 32.500 -0.176 0.000 0.774 417 K HN -0.006 nan 8.250 nan 0.000 0.480 418 K N -0.382 119.903 120.400 -0.192 0.000 2.440 418 K HA 0.111 4.432 4.320 0.002 0.000 0.206 418 K C 0.897 177.461 176.600 -0.060 0.000 1.025 418 K CA 0.389 56.587 56.287 -0.149 0.000 1.135 418 K CB 1.242 33.638 32.500 -0.175 0.000 0.856 418 K HN 0.326 nan 8.250 nan 0.000 0.502 419 G N 0.655 109.426 108.800 -0.048 0.000 2.234 419 G HA2 -0.260 3.701 3.960 0.002 0.000 0.235 419 G HA3 -0.260 3.701 3.960 0.002 0.000 0.235 419 G C 0.194 175.089 174.900 -0.009 0.000 0.997 419 G CA 0.059 45.145 45.100 -0.022 0.000 0.623 419 G HN 0.120 nan 8.290 nan 0.000 0.514 420 V N 2.030 121.945 119.914 0.000 0.000 2.427 420 V HA 0.387 4.508 4.120 0.002 0.000 0.268 420 V C 0.714 176.801 176.094 -0.012 0.000 1.046 420 V CA -0.257 62.053 62.300 0.016 0.000 0.970 420 V CB 1.321 33.177 31.823 0.055 0.000 1.001 420 V HN 0.401 nan 8.190 nan 0.000 0.476 421 E N 3.141 123.316 120.200 -0.041 0.000 2.338 421 E HA 0.443 4.794 4.350 0.002 0.000 0.272 421 E C -1.000 175.487 176.600 -0.188 0.000 1.029 421 E CA -0.239 56.082 56.400 -0.132 0.000 0.872 421 E CB 1.616 31.223 29.700 -0.156 0.000 1.015 421 E HN 0.520 nan 8.360 nan 0.000 0.417 422 V N 4.246 123.996 119.914 -0.272 0.000 2.577 422 V HA 0.211 4.332 4.120 0.002 0.000 0.303 422 V C -1.339 174.580 176.094 -0.291 0.000 1.042 422 V CA -0.865 61.315 62.300 -0.199 0.000 0.872 422 V CB 0.916 32.722 31.823 -0.029 0.000 0.998 422 V HN 0.561 nan 8.190 nan 0.000 0.423 423 Y N 2.238 122.554 120.300 0.027 0.000 2.353 423 Y HA 0.461 5.012 4.550 0.002 0.000 0.340 423 Y C 0.670 176.582 175.900 0.021 0.000 0.972 423 Y CA -0.795 57.320 58.100 0.024 0.000 1.157 423 Y CB 1.233 39.703 38.460 0.017 0.000 1.157 423 Y HN 0.608 nan 8.280 nan 0.000 0.495 424 E N 4.503 124.803 120.200 0.166 0.000 2.046 424 E HA 0.276 4.627 4.350 0.002 0.000 0.279 424 E C -0.613 176.059 176.600 0.120 0.000 0.989 424 E CA -0.522 55.951 56.400 0.122 0.000 0.798 424 E CB 0.845 30.612 29.700 0.112 0.000 1.086 424 E HN 0.415 nan 8.360 nan 0.000 0.399 425 I N 3.137 123.772 120.570 0.109 0.000 2.471 425 I HA 0.022 4.193 4.170 0.002 0.000 0.286 425 I C 1.053 177.220 176.117 0.083 0.000 1.079 425 I CA -0.040 61.314 61.300 0.090 0.000 1.398 425 I CB 0.131 38.182 38.000 0.087 0.000 1.403 425 I HN 0.427 nan 8.210 nan 0.000 0.530 426 E N 4.637 124.877 120.200 0.066 0.000 2.392 426 E HA 0.027 4.378 4.350 0.002 0.000 0.264 426 E C -0.467 176.166 176.600 0.055 0.000 1.024 426 E CA -0.260 56.174 56.400 0.057 0.000 0.903 426 E CB 0.763 30.489 29.700 0.043 0.000 0.963 426 E HN 0.365 nan 8.360 nan 0.000 0.432 427 D N 1.086 121.517 120.400 0.051 0.000 2.423 427 D HA 0.024 4.665 4.640 0.002 0.000 0.238 427 D C -0.104 176.210 176.300 0.025 0.000 1.142 427 D CA -0.018 54.007 54.000 0.041 0.000 0.884 427 D CB 0.848 41.665 40.800 0.028 0.000 1.199 427 D HN 0.014 nan 8.370 nan 0.000 0.438 428 V N 2.285 122.208 119.914 0.015 0.000 2.614 428 V HA 0.083 4.205 4.120 0.002 0.000 0.291 428 V C 0.525 176.623 176.094 0.006 0.000 1.049 428 V CA -0.390 61.914 62.300 0.007 0.000 1.038 428 V CB 1.447 33.271 31.823 0.002 0.000 0.980 428 V HN 0.202 nan 8.190 nan 0.000 0.481 429 V N 5.750 125.669 119.914 0.009 0.000 2.398 429 V HA 0.467 4.588 4.120 0.002 0.000 0.286 429 V C -0.209 175.892 176.094 0.012 0.000 1.026 429 V CA -0.439 61.873 62.300 0.020 0.000 0.868 429 V CB 1.772 33.605 31.823 0.016 0.000 0.982 429 V HN 0.601 nan 8.190 nan 0.000 0.443 430 V N 4.791 124.732 119.914 0.044 0.000 2.443 430 V HA 0.405 4.526 4.120 0.002 0.000 0.293 430 V C 0.045 176.159 176.094 0.034 0.000 1.021 430 V CA -0.536 61.748 62.300 -0.027 0.000 0.848 430 V CB 1.236 32.937 31.823 -0.203 0.000 0.998 430 V HN 1.012 nan 8.190 nan 0.000 0.424 431 Q N 3.173 122.970 119.800 -0.006 0.000 2.468 431 Q HA -0.240 4.101 4.340 0.002 0.000 0.289 431 Q C 1.247 177.277 176.000 0.050 0.000 1.299 431 Q CA 0.789 56.606 55.803 0.023 0.000 0.838 431 Q CB -1.389 27.373 28.738 0.041 0.000 1.195 431 Q HN 1.663 nan 8.270 nan 0.000 0.456 432 G N -0.668 108.153 108.800 0.036 0.000 2.175 432 G HA2 -0.341 3.621 3.960 0.002 0.000 0.265 432 G HA3 -0.341 3.621 3.960 0.002 0.000 0.265 432 G C -0.041 174.881 174.900 0.038 0.000 0.979 432 G CA 0.884 46.002 45.100 0.030 0.000 0.663 432 G HN 0.210 nan 8.290 nan 0.000 0.533 433 K N 0.181 120.624 120.400 0.071 0.000 2.270 433 K HA 0.442 4.763 4.320 0.002 0.000 0.255 433 K C 0.368 177.002 176.600 0.056 0.000 0.936 433 K CA -0.927 55.392 56.287 0.053 0.000 0.809 433 K CB 1.683 34.212 32.500 0.048 0.000 1.131 433 K HN 0.269 nan 8.250 nan 0.000 0.427 434 R N 0.988 121.490 120.500 0.003 0.000 2.442 434 R HA 0.164 4.505 4.340 0.002 0.000 0.291 434 R C 0.060 176.328 176.300 -0.054 0.000 1.069 434 R CA -0.476 55.618 56.100 -0.010 0.000 1.022 434 R CB 0.412 30.703 30.300 -0.014 0.000 0.976 434 R HN 0.231 nan 8.270 nan 0.000 0.443 435 V N 3.408 123.285 119.914 -0.060 0.000 2.529 435 V HA 0.091 4.212 4.120 0.002 0.000 0.292 435 V C 0.426 176.307 176.094 -0.355 0.000 1.028 435 V CA 0.407 62.591 62.300 -0.193 0.000 1.074 435 V CB 0.635 32.309 31.823 -0.248 0.000 0.958 435 V HN 1.012 nan 8.190 nan 0.000 0.481 436 S N 2.519 118.001 115.700 -0.364 0.000 2.570 436 S HA 0.393 4.864 4.470 0.002 0.000 0.270 436 S C 0.530 175.107 174.600 -0.038 0.000 1.149 436 S CA -0.194 57.908 58.200 -0.163 0.000 0.837 436 S CB 1.821 64.992 63.200 -0.050 0.000 1.124 436 S HN 0.417 nan 8.310 nan 0.000 0.465 437 S N 1.421 117.248 115.700 0.212 0.000 2.383 437 S HA -0.070 4.401 4.470 0.002 0.000 0.227 437 S C 1.926 176.571 174.600 0.076 0.000 1.026 437 S CA 1.611 59.947 58.200 0.228 0.000 0.981 437 S CB -0.605 62.763 63.200 0.280 0.000 0.818 437 S HN 0.710 nan 8.310 nan 0.000 0.472 438 S N 1.915 117.642 115.700 0.045 0.000 2.359 438 S HA -0.061 4.410 4.470 0.002 0.000 0.224 438 S C 1.818 176.369 174.600 -0.082 0.000 1.035 438 S CA 1.095 59.287 58.200 -0.013 0.000 1.018 438 S CB -0.558 62.643 63.200 0.001 0.000 0.876 438 S HN 0.449 nan 8.310 nan 0.000 0.448 439 L N 1.219 122.368 121.223 -0.122 0.000 2.012 439 L HA -0.128 4.214 4.340 0.002 0.000 0.210 439 L C 2.040 178.770 176.870 -0.233 0.000 1.073 439 L CA 1.531 56.241 54.840 -0.216 0.000 0.748 439 L CB -0.302 41.560 42.059 -0.328 0.000 0.891 439 L HN 0.301 nan 8.230 nan 0.000 0.431 440 I N -0.542 119.919 120.570 -0.181 0.000 2.252 440 I HA -0.285 3.886 4.170 0.002 0.000 0.245 440 I C 2.657 178.685 176.117 -0.148 0.000 1.102 440 I CA 1.157 62.379 61.300 -0.130 0.000 1.385 440 I CB -0.320 37.678 38.000 -0.004 0.000 1.064 440 I HN 0.210 nan 8.210 nan 0.000 0.414 441 R N 0.608 121.031 120.500 -0.127 0.000 2.096 441 R HA -0.182 4.159 4.340 0.002 0.000 0.235 441 R C 2.219 178.406 176.300 -0.188 0.000 1.127 441 R CA 1.525 57.521 56.100 -0.173 0.000 0.968 441 R CB -0.597 29.605 30.300 -0.164 0.000 0.861 441 R HN 0.462 nan 8.270 nan 0.000 0.440 442 N N 1.137 119.741 118.700 -0.161 0.000 2.188 442 N HA -0.138 4.603 4.740 0.002 0.000 0.184 442 N C 1.739 177.160 175.510 -0.148 0.000 1.018 442 N CA 1.069 54.032 53.050 -0.145 0.000 0.858 442 N CB 0.099 38.507 38.487 -0.133 0.000 0.989 442 N HN 0.210 nan 8.380 nan 0.000 0.426 443 L N 0.580 121.706 121.223 -0.162 0.000 2.093 443 L HA -0.113 4.228 4.340 0.002 0.000 0.208 443 L C 2.463 179.240 176.870 -0.155 0.000 1.085 443 L CA 0.642 55.401 54.840 -0.136 0.000 0.755 443 L CB -0.309 41.685 42.059 -0.109 0.000 0.904 443 L HN 0.006 nan 8.230 nan 0.000 0.435 444 V N -0.453 119.311 119.914 -0.250 0.000 2.358 444 V HA -0.287 3.834 4.120 0.002 0.000 0.246 444 V C 2.387 178.366 176.094 -0.192 0.000 1.047 444 V CA 1.631 63.718 62.300 -0.356 0.000 1.035 444 V CB -0.490 30.923 31.823 -0.684 0.000 0.658 444 V HN 0.505 nan 8.190 nan 0.000 0.452 445 Q N -0.461 119.243 119.800 -0.159 0.000 2.224 445 Q HA -0.189 4.152 4.340 0.002 0.000 0.203 445 Q C 1.893 177.845 176.000 -0.080 0.000 0.970 445 Q CA 1.277 57.022 55.803 -0.096 0.000 0.865 445 Q CB -0.055 28.623 28.738 -0.099 0.000 0.922 445 Q HN 0.698 nan 8.270 nan 0.000 0.445 446 E N -0.898 119.239 120.200 -0.104 0.000 2.479 446 E HA 0.072 4.423 4.350 0.002 0.000 0.193 446 E C 0.705 177.195 176.600 -0.184 0.000 1.049 446 E CA 0.255 56.578 56.400 -0.128 0.000 0.870 446 E CB 0.575 30.204 29.700 -0.118 0.000 0.944 446 E HN 0.458 nan 8.360 nan 0.000 0.492 447 G N 2.388 111.129 108.800 -0.099 0.000 2.153 447 G HA2 -0.357 3.604 3.960 0.002 0.000 0.252 447 G HA3 -0.357 3.604 3.960 0.002 0.000 0.252 447 G C 0.376 175.269 174.900 -0.011 0.000 0.994 447 G CA 0.088 45.174 45.100 -0.024 0.000 0.698 447 G HN 0.210 nan 8.290 nan 0.000 0.521 448 R N 0.573 121.057 120.500 -0.028 0.000 4.680 448 R HA 0.341 4.682 4.340 0.002 0.000 0.222 448 R C 2.170 178.533 176.300 0.105 0.000 1.803 448 R CA 0.265 56.380 56.100 0.024 0.000 1.560 448 R CB 0.014 30.309 30.300 -0.008 0.000 1.412 448 R HN 0.599 nan 8.270 nan 0.000 0.815 449 V N -2.572 117.458 119.914 0.195 0.000 2.720 449 V HA -0.196 3.925 4.120 0.002 0.000 0.256 449 V C 1.538 177.801 176.094 0.281 0.000 1.082 449 V CA 1.389 63.839 62.300 0.250 0.000 1.101 449 V CB -0.221 31.805 31.823 0.338 0.000 0.693 449 V HN 0.421 nan 8.190 nan 0.000 0.479 450 E N 0.452 120.800 120.200 0.246 0.000 2.274 450 E HA -0.146 4.205 4.350 0.002 0.000 0.194 450 E C 2.102 178.805 176.600 0.171 0.000 0.996 450 E CA 1.296 57.841 56.400 0.241 0.000 0.840 450 E CB -0.044 29.770 29.700 0.189 0.000 0.772 450 E HN 0.765 nan 8.360 nan 0.000 0.491 451 E N 0.185 120.474 120.200 0.149 0.000 2.442 451 E HA -0.009 4.343 4.350 0.002 0.000 0.195 451 E C 1.841 178.545 176.600 0.175 0.000 1.030 451 E CA -0.004 56.478 56.400 0.136 0.000 0.869 451 E CB 0.216 30.012 29.700 0.159 0.000 0.857 451 E HN 0.250 nan 8.360 nan 0.000 0.505 452 I N 1.470 122.145 120.570 0.176 0.000 2.179 452 I HA -0.196 3.975 4.170 0.002 0.000 0.242 452 I C -0.828 175.356 176.117 0.111 0.000 1.088 452 I CA 1.052 62.468 61.300 0.194 0.000 1.357 452 I CB -1.167 36.944 38.000 0.185 0.000 1.051 452 I HN 0.046 nan 8.210 nan 0.000 0.409 453 P HA -0.238 nan 4.420 nan 0.000 0.217 453 P C 1.454 178.668 177.300 -0.144 0.000 1.151 453 P CA 1.945 64.948 63.100 -0.163 0.000 0.849 453 P CB -0.070 31.393 31.700 -0.395 0.000 0.787 454 A N -2.171 120.528 122.820 -0.201 0.000 1.978 454 A HA -0.213 4.108 4.320 0.002 0.000 0.220 454 A C 1.684 178.990 177.584 -0.464 0.000 1.170 454 A CA 1.635 53.446 52.037 -0.377 0.000 0.636 454 A CB -1.506 17.161 19.000 -0.556 0.000 0.810 454 A HN 0.217 nan 8.150 nan 0.000 0.448 455 Y N -2.348 117.920 120.300 -0.053 0.000 2.422 455 Y HA 0.228 4.779 4.550 0.002 0.000 0.291 455 Y C 1.969 177.844 175.900 -0.040 0.000 1.144 455 Y CA 0.460 58.513 58.100 -0.078 0.000 1.208 455 Y CB -0.380 38.022 38.460 -0.097 0.000 1.195 455 Y HN 0.236 nan 8.280 nan 0.000 0.535 456 L N -0.214 121.111 121.223 0.170 0.000 2.240 456 L HA 0.227 4.568 4.340 0.002 0.000 0.211 456 L C 1.789 178.731 176.870 0.119 0.000 1.106 456 L CA 1.948 56.895 54.840 0.179 0.000 0.793 456 L CB -0.602 41.571 42.059 0.189 0.000 0.927 456 L HN 0.436 nan 8.230 nan 0.000 0.446 457 G N -0.517 108.305 108.800 0.037 0.000 2.175 457 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 457 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 457 G C 0.430 175.314 174.900 -0.026 0.000 0.982 457 G CA 0.326 45.429 45.100 0.005 0.000 0.641 457 G HN 0.680 nan 8.290 nan 0.000 0.527 458 R N -2.115 118.364 120.500 -0.035 0.000 2.752 458 R HA 0.575 4.917 4.340 0.002 0.000 0.277 458 R C -0.919 175.341 176.300 -0.067 0.000 1.024 458 R CA -1.191 54.869 56.100 -0.068 0.000 0.866 458 R CB 0.454 30.771 30.300 0.028 0.000 1.278 458 R HN 0.126 nan 8.270 nan 0.000 0.473 459 Y N 0.588 120.936 120.300 0.080 0.000 2.397 459 Y HA 0.219 4.771 4.550 0.003 0.000 0.335 459 Y C 0.627 176.607 175.900 0.133 0.000 1.213 459 Y CA -0.108 58.058 58.100 0.111 0.000 1.391 459 Y CB 0.336 38.846 38.460 0.085 0.000 1.293 459 Y HN 0.426 nan 8.280 nan 0.000 0.557 460 F N 3.180 123.254 119.950 0.206 0.000 2.572 460 F HA 0.137 4.665 4.527 0.002 0.000 0.370 460 F C -0.048 175.797 175.800 0.074 0.000 1.103 460 F CA -0.454 57.612 58.000 0.109 0.000 1.286 460 F CB 0.269 39.317 39.000 0.080 0.000 1.105 460 F HN 0.502 nan 8.300 nan 0.000 0.583 461 E N 5.741 125.471 120.200 -0.784 0.000 2.212 461 E HA 0.408 4.759 4.350 0.002 0.000 0.268 461 E C -1.047 175.016 176.600 -0.895 0.000 0.902 461 E CA -0.979 55.041 56.400 -0.634 0.000 0.779 461 E CB 2.183 31.690 29.700 -0.322 0.000 1.172 461 E HN 0.368 nan 8.360 nan 0.000 0.409 462 I N 2.517 122.761 120.570 -0.543 0.000 2.378 462 I HA 0.283 4.454 4.170 0.002 0.000 0.291 462 I C -0.017 175.918 176.117 -0.304 0.000 0.992 462 I CA -0.298 60.729 61.300 -0.454 0.000 1.154 462 I CB 1.380 39.158 38.000 -0.370 0.000 1.315 462 I HN 0.583 nan 8.210 nan 0.000 0.448 463 E N 4.613 124.653 120.200 -0.267 0.000 2.340 463 E HA 0.752 5.104 4.350 0.002 0.000 0.273 463 E C -1.078 175.438 176.600 -0.140 0.000 0.891 463 E CA -0.490 55.799 56.400 -0.186 0.000 0.757 463 E CB 3.228 32.822 29.700 -0.176 0.000 1.231 463 E HN 0.813 nan 8.360 nan 0.000 0.439 464 G N 2.428 111.168 108.800 -0.101 0.000 2.325 464 G HA2 0.236 4.197 3.960 0.002 0.000 0.295 464 G HA3 0.236 4.197 3.960 0.002 0.000 0.295 464 G C -1.389 173.489 174.900 -0.036 0.000 1.274 464 G CA -0.729 44.335 45.100 -0.060 0.000 0.857 464 G HN 0.351 nan 8.290 nan 0.000 0.499 465 I N 0.910 121.479 120.570 -0.002 0.000 2.428 465 I HA 0.385 4.557 4.170 0.002 0.000 0.296 465 I C 0.666 176.798 176.117 0.025 0.000 0.985 465 I CA -0.679 60.632 61.300 0.017 0.000 1.260 465 I CB 1.416 39.446 38.000 0.049 0.000 1.389 465 I HN 0.183 nan 8.210 nan 0.000 0.484 466 V N 6.794 126.702 119.914 -0.011 0.000 2.470 466 V HA 0.163 4.284 4.120 0.002 0.000 0.276 466 V C 0.163 176.266 176.094 0.016 0.000 1.040 466 V CA 0.090 62.345 62.300 -0.076 0.000 1.008 466 V CB 0.120 31.804 31.823 -0.232 0.000 0.990 466 V HN 0.843 nan 8.190 nan 0.000 0.477 479 P HA 0.080 nan 4.420 nan 0.000 0.247 479 P C -0.364 177.153 177.300 0.362 0.000 1.147 479 P CA 0.467 63.729 63.100 0.269 0.000 0.964 479 P CB -0.342 31.520 31.700 0.270 0.000 0.944 480 T N 0.200 114.920 114.554 0.277 0.000 2.852 480 T HA 0.748 5.099 4.350 0.002 0.000 0.281 480 T C -0.091 174.722 174.700 0.188 0.000 0.993 480 T CA -0.956 61.306 62.100 0.269 0.000 0.933 480 T CB 1.470 70.462 68.868 0.206 0.000 1.187 480 T HN 0.227 nan 8.240 nan 0.000 0.559 481 A N 0.880 123.776 122.820 0.127 0.000 2.359 481 A HA 0.568 4.889 4.320 0.002 0.000 0.303 481 A C -0.343 177.262 177.584 0.035 0.000 1.066 481 A CA -0.993 51.057 52.037 0.022 0.000 0.730 481 A CB 0.596 19.581 19.000 -0.026 0.000 1.211 481 A HN 0.828 nan 8.150 nan 0.000 0.439 482 N N 2.245 120.961 118.700 0.026 0.000 2.472 482 N HA 0.344 5.085 4.740 0.002 0.000 0.277 482 N C -0.849 174.680 175.510 0.031 0.000 1.081 482 N CA -0.372 52.710 53.050 0.053 0.000 0.973 482 N CB 1.146 39.669 38.487 0.059 0.000 1.105 482 N HN 0.444 nan 8.380 nan 0.000 0.470 483 I N 1.796 122.404 120.570 0.063 0.000 2.321 483 I HA 0.111 4.282 4.170 0.002 0.000 0.291 483 I C 0.140 176.277 176.117 0.034 0.000 0.998 483 I CA -0.463 60.858 61.300 0.035 0.000 1.227 483 I CB 0.990 39.000 38.000 0.017 0.000 1.368 483 I HN 0.403 nan 8.210 nan 0.000 0.466 484 D N 6.499 126.913 120.400 0.022 0.000 2.411 484 D HA 0.207 4.849 4.640 0.002 0.000 0.225 484 D C 1.069 177.374 176.300 0.009 0.000 1.156 484 D CA -0.281 53.735 54.000 0.026 0.000 0.874 484 D CB 0.795 41.644 40.800 0.082 0.000 1.034 484 D HN 0.380 nan 8.370 nan 0.000 0.502 485 R N 2.092 122.585 120.500 -0.012 0.000 2.307 485 R HA 0.267 4.608 4.340 0.002 0.000 0.199 485 R C 1.304 177.603 176.300 -0.003 0.000 1.000 485 R CA 0.397 56.471 56.100 -0.044 0.000 1.023 485 R CB 0.106 30.347 30.300 -0.098 0.000 0.908 485 R HN 0.620 nan 8.270 nan 0.000 0.473 486 G N 0.545 109.360 108.800 0.026 0.000 2.549 486 G HA2 -0.213 3.749 3.960 0.002 0.000 0.404 486 G HA3 -0.213 3.749 3.960 0.002 0.000 0.404 486 G C -0.355 174.576 174.900 0.053 0.000 1.292 486 G CA -0.433 44.692 45.100 0.042 0.000 0.935 486 G HN 0.182 nan 8.290 nan 0.000 0.512 487 N N 0.308 119.044 118.700 0.061 0.000 2.353 487 N HA 0.080 4.821 4.740 0.002 0.000 0.185 487 N C 0.781 176.338 175.510 0.078 0.000 1.098 487 N CA 0.716 53.804 53.050 0.063 0.000 0.872 487 N CB 0.539 39.063 38.487 0.062 0.000 0.970 487 N HN 0.686 nan 8.380 nan 0.000 0.467 488 E N 1.485 121.744 120.200 0.098 0.000 2.404 488 E HA 0.004 4.355 4.350 0.002 0.000 0.261 488 E C -0.220 176.460 176.600 0.134 0.000 1.074 488 E CA -0.077 56.410 56.400 0.146 0.000 0.917 488 E CB 0.551 30.347 29.700 0.160 0.000 0.965 488 E HN -0.200 nan 8.360 nan 0.000 0.433 489 K N 4.088 124.597 120.400 0.181 0.000 2.220 489 K HA 0.214 4.535 4.320 0.002 0.000 0.283 489 K C -0.597 176.110 176.600 0.178 0.000 1.098 489 K CA 0.072 56.430 56.287 0.118 0.000 0.928 489 K CB -0.389 32.090 32.500 -0.035 0.000 1.214 489 K HN 0.444 nan 8.250 nan 0.000 0.442 490 L N 1.472 122.760 121.223 0.109 0.000 2.334 490 L HA 0.409 4.750 4.340 0.002 0.000 0.272 490 L C 0.460 177.361 176.870 0.052 0.000 1.020 490 L CA -1.337 53.563 54.840 0.100 0.000 0.812 490 L CB 1.738 43.848 42.059 0.085 0.000 1.264 490 L HN 0.128 nan 8.230 nan 0.000 0.439 491 V N 1.505 121.440 119.914 0.035 0.000 2.740 491 V HA 0.076 4.197 4.120 0.002 0.000 0.303 491 V C -0.356 175.780 176.094 0.070 0.000 1.054 491 V CA 0.148 62.435 62.300 -0.023 0.000 1.106 491 V CB 1.128 32.893 31.823 -0.096 0.000 0.957 491 V HN 0.660 nan 8.190 nan 0.000 0.486 492 D N 4.909 125.346 120.400 0.061 0.000 2.185 492 D HA 0.394 5.035 4.640 0.002 0.000 0.247 492 D C -0.092 176.283 176.300 0.126 0.000 1.027 492 D CA -0.186 53.926 54.000 0.186 0.000 0.861 492 D CB 2.011 42.921 40.800 0.183 0.000 1.202 492 D HN 0.459 nan 8.370 nan 0.000 0.453 493 L N 1.267 122.632 121.223 0.237 0.000 2.452 493 L HA 0.115 4.456 4.340 0.002 0.000 0.267 493 L C 1.109 178.087 176.870 0.181 0.000 1.188 493 L CA -0.128 54.802 54.840 0.150 0.000 0.821 493 L CB 0.494 42.632 42.059 0.133 0.000 1.102 493 L HN 0.179 nan 8.230 nan 0.000 0.470 494 K N 3.114 123.638 120.400 0.206 0.000 2.448 494 K HA 0.040 4.361 4.320 0.002 0.000 0.278 494 K C -0.182 176.607 176.600 0.315 0.000 1.009 494 K CA -0.686 55.709 56.287 0.180 0.000 0.995 494 K CB 0.557 33.095 32.500 0.065 0.000 0.917 494 K HN 0.415 nan 8.250 nan 0.000 0.481 495 R N 2.341 122.956 120.500 0.191 0.000 2.638 495 R HA 0.226 4.568 4.340 0.002 0.000 0.268 495 R C 0.422 176.867 176.300 0.242 0.000 1.006 495 R CA 0.400 56.601 56.100 0.169 0.000 1.088 495 R CB -0.510 29.835 30.300 0.075 0.000 0.950 495 R HN 0.871 nan 8.270 nan 0.000 0.419 496 G N -0.173 108.728 108.800 0.167 0.000 2.350 496 G HA2 0.178 4.139 3.960 0.002 0.000 0.282 496 G HA3 0.178 4.139 3.960 0.002 0.000 0.282 496 G C -1.761 173.048 174.900 -0.153 0.000 1.314 496 G CA -0.536 44.555 45.100 -0.016 0.000 0.915 496 G HN 0.459 nan 8.290 nan 0.000 0.499 497 V N 0.572 120.194 119.914 -0.487 0.000 2.459 497 V HA 0.746 4.867 4.120 0.002 0.000 0.295 497 V C -0.978 174.798 176.094 -0.530 0.000 1.029 497 V CA -0.528 61.582 62.300 -0.317 0.000 0.874 497 V CB 1.075 32.761 31.823 -0.228 0.000 0.985 497 V HN 0.645 nan 8.190 nan 0.000 0.438 498 Y N 3.348 123.616 120.300 -0.053 0.000 2.536 498 Y HA 0.657 5.208 4.550 0.002 0.000 0.347 498 Y C -0.277 175.642 175.900 0.032 0.000 1.000 498 Y CA -0.984 57.121 58.100 0.008 0.000 1.051 498 Y CB 1.994 40.525 38.460 0.119 0.000 1.259 498 Y HN 0.545 nan 8.280 nan 0.000 0.468 499 L N 4.362 125.704 121.223 0.199 0.000 2.292 499 L HA 0.778 5.119 4.340 0.002 0.000 0.284 499 L C -0.620 176.349 176.870 0.164 0.000 1.065 499 L CA -0.441 54.487 54.840 0.147 0.000 0.806 499 L CB 0.619 42.731 42.059 0.089 0.000 1.175 499 L HN 0.497 nan 8.230 nan 0.000 0.431 500 V N 2.457 122.460 119.914 0.149 0.000 3.102 500 V HA 0.737 4.858 4.120 0.002 0.000 0.312 500 V C -0.742 175.374 176.094 0.037 0.000 1.135 500 V CA -1.125 61.219 62.300 0.074 0.000 1.022 500 V CB 1.904 33.757 31.823 0.049 0.000 1.056 500 V HN 0.826 nan 8.190 nan 0.000 0.436 501 R N 1.405 121.838 120.500 -0.111 0.000 2.265 501 R HA 0.720 5.061 4.340 0.002 0.000 0.328 501 R C -1.252 174.920 176.300 -0.214 0.000 0.969 501 R CA -0.360 55.554 56.100 -0.311 0.000 0.832 501 R CB 1.276 31.346 30.300 -0.384 0.000 1.139 501 R HN 0.803 nan 8.270 nan 0.000 0.457 502 V N 5.204 124.982 119.914 -0.226 0.000 2.406 502 V HA 0.186 4.307 4.120 0.002 0.000 0.272 502 V C 0.076 176.073 176.094 -0.162 0.000 1.043 502 V CA -0.638 61.564 62.300 -0.164 0.000 0.915 502 V CB 0.956 32.674 31.823 -0.175 0.000 0.988 502 V HN 0.683 nan 8.190 nan 0.000 0.466 503 H N 6.276 125.229 119.070 -0.196 0.000 2.741 503 H HA 0.448 5.006 4.556 0.003 0.000 0.282 503 H C -0.486 174.736 175.328 -0.176 0.000 1.122 503 H CA -0.364 55.579 56.048 -0.175 0.000 1.293 503 H CB 0.614 30.294 29.762 -0.137 0.000 1.415 503 H HN 0.545 nan 8.280 nan 0.000 0.472 504 L N 6.643 127.812 121.223 -0.090 0.000 2.456 504 L HA 0.166 4.507 4.340 0.002 0.000 0.257 504 L C -0.972 175.911 176.870 0.021 0.000 1.162 504 L CA -1.919 52.855 54.840 -0.111 0.000 0.808 504 L CB 0.542 42.420 42.059 -0.301 0.000 1.136 504 L HN 0.458 nan 8.230 nan 0.000 0.466 505 P HA -0.169 nan 4.420 nan 0.000 0.214 505 P C 0.826 178.143 177.300 0.029 0.000 1.163 505 P CA 1.149 64.270 63.100 0.035 0.000 0.889 505 P CB 0.134 31.849 31.700 0.027 0.000 0.790 506 D N -1.485 118.919 120.400 0.007 0.000 2.172 506 D HA -0.141 4.500 4.640 0.002 0.000 0.196 506 D C 1.602 177.889 176.300 -0.021 0.000 0.999 506 D CA 2.125 56.126 54.000 0.002 0.000 0.856 506 D CB -0.433 40.370 40.800 0.004 0.000 0.934 506 D HN 0.336 nan 8.370 nan 0.000 0.453 507 G N 0.310 109.070 108.800 -0.066 0.000 2.227 507 G HA2 -0.205 3.756 3.960 0.002 0.000 0.168 507 G HA3 -0.205 3.756 3.960 0.002 0.000 0.168 507 G C 0.272 175.024 174.900 -0.246 0.000 1.006 507 G CA -0.136 44.878 45.100 -0.143 0.000 0.684 507 G HN 0.283 nan 8.290 nan 0.000 0.489 508 K N 0.987 121.270 120.400 -0.195 0.000 2.270 508 K HA 0.522 4.843 4.320 0.002 0.000 0.276 508 K C 0.040 176.468 176.600 -0.286 0.000 1.023 508 K CA -0.001 56.168 56.287 -0.196 0.000 0.955 508 K CB 0.385 32.808 32.500 -0.128 0.000 0.975 508 K HN 0.109 nan 8.250 nan 0.000 0.471 509 K N 3.189 123.430 120.400 -0.265 0.000 2.270 509 K HA 0.355 4.676 4.320 0.002 0.000 0.255 509 K C -0.682 175.752 176.600 -0.276 0.000 0.936 509 K CA -0.984 55.119 56.287 -0.306 0.000 0.809 509 K CB 1.615 33.923 32.500 -0.321 0.000 1.131 509 K HN 0.321 nan 8.250 nan 0.000 0.427 510 K N 1.523 121.736 120.400 -0.311 0.000 2.409 510 K HA 0.500 4.821 4.320 0.002 0.000 0.252 510 K C -0.796 175.612 176.600 -0.319 0.000 1.036 510 K CA -0.752 55.393 56.287 -0.237 0.000 0.871 510 K CB 1.000 33.385 32.500 -0.191 0.000 1.374 510 K HN 0.322 nan 8.250 nan 0.000 0.459 511 F N -0.470 119.425 119.950 -0.091 0.000 2.470 511 F HA 0.652 5.179 4.527 0.000 0.000 0.329 511 F C 0.934 176.685 175.800 -0.083 0.000 1.072 511 F CA -0.037 57.917 58.000 -0.077 0.000 0.989 511 F CB 2.137 41.102 39.000 -0.059 0.000 1.193 511 F HN 0.572 nan 8.300 nan 0.000 0.481 512 G N 0.193 109.083 108.800 0.149 0.000 2.695 512 G HA2 0.588 4.550 3.960 0.002 0.000 0.290 512 G HA3 0.588 4.550 3.960 0.002 0.000 0.290 512 G C -2.297 172.675 174.900 0.119 0.000 1.410 512 G CA -0.737 44.408 45.100 0.074 0.000 0.844 512 G HN 0.445 nan 8.290 nan 0.000 0.478 513 V N 1.363 121.361 119.914 0.140 0.000 2.357 513 V HA 0.564 4.686 4.120 0.002 0.000 0.284 513 V C 0.045 176.242 176.094 0.172 0.000 1.018 513 V CA -0.471 61.924 62.300 0.157 0.000 0.841 513 V CB 1.286 33.217 31.823 0.179 0.000 0.991 513 V HN 0.779 nan 8.190 nan 0.000 0.437 514 M N 5.431 125.139 119.600 0.180 0.000 2.294 514 M HA 0.507 4.989 4.480 0.002 0.000 0.335 514 M C -0.733 175.695 176.300 0.214 0.000 1.079 514 M CA -0.266 55.154 55.300 0.199 0.000 0.982 514 M CB 1.025 33.753 32.600 0.212 0.000 1.651 514 M HN 0.566 nan 8.290 nan 0.000 0.437 515 N N 3.775 122.565 118.700 0.152 0.000 2.419 515 N HA 0.408 5.149 4.740 0.002 0.000 0.277 515 N C -1.603 173.937 175.510 0.050 0.000 1.006 515 N CA -0.239 52.870 53.050 0.098 0.000 0.923 515 N CB 2.158 40.670 38.487 0.042 0.000 1.140 515 N HN 0.453 nan 8.380 nan 0.000 0.488 516 V N 1.523 121.472 119.914 0.059 0.000 2.357 516 V HA 0.655 4.776 4.120 0.002 0.000 0.284 516 V C 0.603 176.636 176.094 -0.102 0.000 1.018 516 V CA -0.639 61.593 62.300 -0.114 0.000 0.841 516 V CB 1.299 33.143 31.823 0.036 0.000 0.991 516 V HN 0.740 nan 8.190 nan 0.000 0.437 517 G N 2.548 111.235 108.800 -0.189 0.000 2.619 517 G HA2 0.830 4.791 3.960 0.002 0.000 0.296 517 G HA3 0.830 4.791 3.960 0.002 0.000 0.296 517 G C -1.376 173.459 174.900 -0.108 0.000 1.334 517 G CA -0.602 44.378 45.100 -0.200 0.000 0.934 517 G HN 0.411 nan 8.290 nan 0.000 0.476 528 V N 0.375 120.358 119.914 0.115 0.000 2.655 528 V HA 0.155 4.276 4.120 0.002 0.000 0.300 528 V C 0.436 176.597 176.094 0.112 0.000 1.044 528 V CA 0.243 62.614 62.300 0.119 0.000 1.095 528 V CB 0.775 32.631 31.823 0.056 0.000 0.952 528 V HN 0.598 nan 8.190 nan 0.000 0.485 529 K N 3.348 123.764 120.400 0.027 0.000 2.221 529 K HA 0.491 4.812 4.320 0.002 0.000 0.258 529 K C -1.810 174.651 176.600 -0.233 0.000 0.944 529 K CA -0.677 55.637 56.287 0.045 0.000 0.823 529 K CB 1.269 33.876 32.500 0.178 0.000 1.113 529 K HN 0.598 nan 8.250 nan 0.000 0.431 530 Y N 2.155 122.496 120.300 0.069 0.000 2.356 530 Y HA 0.284 4.835 4.550 0.002 0.000 0.334 530 Y C -0.312 175.617 175.900 0.048 0.000 0.958 530 Y CA -0.614 57.520 58.100 0.057 0.000 1.196 530 Y CB 1.593 40.075 38.460 0.037 0.000 1.137 530 Y HN 0.451 nan 8.280 nan 0.000 0.485 531 E N 2.255 122.537 120.200 0.137 0.000 2.222 531 E HA 0.615 4.966 4.350 0.002 0.000 0.267 531 E C -1.485 175.198 176.600 0.139 0.000 0.884 531 E CA -1.037 55.435 56.400 0.120 0.000 0.764 531 E CB 3.210 32.962 29.700 0.086 0.000 1.169 531 E HN 0.350 nan 8.360 nan 0.000 0.413 532 V N 4.002 124.000 119.914 0.140 0.000 2.638 532 V HA 0.363 4.485 4.120 0.002 0.000 0.306 532 V C -1.847 174.370 176.094 0.206 0.000 1.052 532 V CA -0.640 61.751 62.300 0.152 0.000 0.885 532 V CB 1.415 33.297 31.823 0.098 0.000 0.999 532 V HN 0.688 nan 8.190 nan 0.000 0.424 533 Y N 7.179 127.531 120.300 0.087 0.000 2.385 533 Y HA 0.605 5.156 4.550 0.002 0.000 0.341 533 Y C -0.042 175.914 175.900 0.094 0.000 0.965 533 Y CA -1.241 56.919 58.100 0.099 0.000 1.180 533 Y CB 0.935 39.450 38.460 0.092 0.000 1.139 533 Y HN 0.606 nan 8.280 nan 0.000 0.502 534 I N 7.503 127.906 120.570 -0.279 0.000 2.396 534 I HA 0.073 4.244 4.170 0.002 0.000 0.289 534 I C -0.562 175.286 176.117 -0.449 0.000 1.056 534 I CA -0.493 60.660 61.300 -0.246 0.000 1.365 534 I CB 0.419 38.380 38.000 -0.065 0.000 1.407 534 I HN 0.419 nan 8.210 nan 0.000 0.509 535 L N 6.724 127.778 121.223 -0.282 0.000 2.416 535 L HA 0.117 4.459 4.340 0.002 0.000 0.272 535 L C 0.573 177.403 176.870 -0.067 0.000 1.161 535 L CA 0.514 55.226 54.840 -0.214 0.000 0.845 535 L CB -0.142 41.882 42.059 -0.058 0.000 1.119 535 L HN 0.573 nan 8.230 nan 0.000 0.464 536 D N 1.884 122.252 120.400 -0.053 0.000 2.723 536 D HA -0.302 4.339 4.640 0.002 0.000 0.236 536 D C -0.698 175.671 176.300 0.115 0.000 1.138 536 D CA 0.980 54.994 54.000 0.022 0.000 0.676 536 D CB -1.021 39.802 40.800 0.038 0.000 1.069 536 D HN 0.256 nan 8.370 nan 0.000 0.430 537 F N 0.711 120.608 119.950 -0.089 0.000 2.608 537 F HA 0.406 4.934 4.527 0.002 0.000 0.309 537 F C -1.210 174.576 175.800 -0.023 0.000 1.103 537 F CA -0.820 57.147 58.000 -0.055 0.000 0.954 537 F CB 1.559 40.517 39.000 -0.070 0.000 1.267 537 F HN -0.057 nan 8.300 nan 0.000 0.444 538 E N 3.990 123.616 120.200 -0.956 0.000 2.292 538 E HA 0.800 5.151 4.350 0.002 0.000 0.272 538 E C -0.671 175.380 176.600 -0.916 0.000 0.881 538 E CA -1.237 54.770 56.400 -0.656 0.000 0.754 538 E CB 2.270 31.795 29.700 -0.291 0.000 1.201 538 E HN 1.103 nan 8.360 nan 0.000 0.425 539 G N 2.284 110.802 108.800 -0.471 0.000 2.333 539 G HA2 0.117 4.078 3.960 0.002 0.000 0.330 539 G HA3 0.117 4.078 3.960 0.002 0.000 0.330 539 G C -1.842 173.086 174.900 0.048 0.000 1.465 539 G CA -0.596 44.367 45.100 -0.228 0.000 0.996 539 G HN 0.777 nan 8.290 nan 0.000 0.655 540 D N -0.008 120.472 120.400 0.133 0.000 2.264 540 D HA 0.401 5.042 4.640 0.002 0.000 0.250 540 D C 0.806 177.269 176.300 0.273 0.000 1.113 540 D CA -0.556 53.610 54.000 0.276 0.000 0.871 540 D CB 1.911 42.860 40.800 0.248 0.000 1.167 540 D HN 0.363 nan 8.370 nan 0.000 0.447 541 L N 1.167 122.537 121.223 0.245 0.000 3.016 541 L HA 0.145 4.486 4.340 0.002 0.000 0.267 541 L C -0.191 176.697 176.870 0.030 0.000 1.182 541 L CA -0.674 54.232 54.840 0.110 0.000 0.997 541 L CB -0.124 41.964 42.059 0.048 0.000 1.354 541 L HN 0.302 nan 8.230 nan 0.000 0.569 542 Y N 1.231 121.581 120.300 0.084 0.000 2.721 542 Y HA 0.273 4.824 4.550 0.001 0.000 0.329 542 Y C 1.605 177.536 175.900 0.051 0.000 1.211 542 Y CA 1.160 59.301 58.100 0.069 0.000 1.512 542 Y CB 0.212 38.706 38.460 0.055 0.000 1.249 542 Y HN 0.269 nan 8.280 nan 0.000 0.549 543 G N 1.919 110.800 108.800 0.135 0.000 2.195 543 G HA2 -0.230 3.731 3.960 0.002 0.000 0.246 543 G HA3 -0.230 3.731 3.960 0.002 0.000 0.246 543 G C 0.004 174.938 174.900 0.057 0.000 0.984 543 G CA -0.253 44.902 45.100 0.091 0.000 0.633 543 G HN 0.553 nan 8.290 nan 0.000 0.525 544 Q N 0.046 119.872 119.800 0.043 0.000 2.257 544 Q HA 0.625 4.967 4.340 0.002 0.000 0.262 544 Q C 0.258 176.257 176.000 -0.003 0.000 0.997 544 Q CA -0.858 54.959 55.803 0.023 0.000 0.873 544 Q CB 1.376 30.134 28.738 0.033 0.000 1.312 544 Q HN 0.344 nan 8.270 nan 0.000 0.450 545 R N 1.218 121.710 120.500 -0.012 0.000 2.410 545 R HA 0.500 4.841 4.340 0.002 0.000 0.288 545 R C -0.593 175.676 176.300 -0.052 0.000 1.051 545 R CA -0.278 55.800 56.100 -0.036 0.000 1.021 545 R CB 0.633 30.905 30.300 -0.047 0.000 1.032 545 R HN 0.436 nan 8.270 nan 0.000 0.481 546 L N 2.215 123.395 121.223 -0.071 0.000 2.401 546 L HA 0.463 4.804 4.340 0.002 0.000 0.266 546 L C -0.502 176.300 176.870 -0.113 0.000 0.991 546 L CA -0.770 54.021 54.840 -0.081 0.000 0.818 546 L CB 2.378 44.391 42.059 -0.076 0.000 1.321 546 L HN 0.421 nan 8.230 nan 0.000 0.413 547 K N 4.302 124.628 120.400 -0.124 0.000 2.358 547 K HA 0.629 4.950 4.320 0.002 0.000 0.260 547 K C -1.382 175.155 176.600 -0.104 0.000 0.956 547 K CA -0.494 55.699 56.287 -0.157 0.000 0.834 547 K CB 1.961 34.304 32.500 -0.262 0.000 1.102 547 K HN 0.420 nan 8.250 nan 0.000 0.431 548 L N 3.266 124.412 121.223 -0.129 0.000 2.319 548 L HA 0.361 4.702 4.340 0.002 0.000 0.281 548 L C -0.175 176.623 176.870 -0.120 0.000 1.005 548 L CA -0.740 54.036 54.840 -0.107 0.000 0.828 548 L CB 1.550 43.556 42.059 -0.089 0.000 1.227 548 L HN 0.493 nan 8.230 nan 0.000 0.415 549 E N 2.761 122.906 120.200 -0.092 0.000 2.259 549 E HA 0.228 4.580 4.350 0.002 0.000 0.281 549 E C -0.768 175.791 176.600 -0.069 0.000 1.037 549 E CA -0.488 55.873 56.400 -0.065 0.000 0.854 549 E CB 1.891 31.556 29.700 -0.059 0.000 1.051 549 E HN 0.267 nan 8.360 nan 0.000 0.409 550 V N 6.029 125.948 119.914 0.007 0.000 2.368 550 V HA 0.036 4.157 4.120 0.002 0.000 0.266 550 V C 1.019 177.147 176.094 0.058 0.000 1.045 550 V CA 0.068 62.407 62.300 0.065 0.000 0.899 550 V CB 0.337 32.238 31.823 0.130 0.000 1.006 550 V HN 0.706 nan 8.190 nan 0.000 0.470 551 L N 3.186 124.389 121.223 -0.033 0.000 2.221 551 L HA 0.324 4.666 4.340 0.002 0.000 0.202 551 L C 0.787 177.722 176.870 0.108 0.000 1.074 551 L CA 0.817 55.555 54.840 -0.169 0.000 0.795 551 L CB -0.015 41.910 42.059 -0.223 0.000 0.960 551 L HN 0.501 nan 8.230 nan 0.000 0.458 552 K N -0.490 120.031 120.400 0.201 0.000 2.546 552 K HA 0.287 4.609 4.320 0.002 0.000 0.264 552 K C -1.709 175.082 176.600 0.318 0.000 0.937 552 K CA -0.686 55.748 56.287 0.245 0.000 0.833 552 K CB 2.624 35.208 32.500 0.139 0.000 1.378 552 K HN -0.272 nan 8.250 nan 0.000 0.432 553 F N 3.753 123.774 119.950 0.119 0.000 2.421 553 F HA 0.212 4.741 4.527 0.003 0.000 0.358 553 F C 1.010 176.735 175.800 -0.125 0.000 1.115 553 F CA -0.066 57.856 58.000 -0.129 0.000 1.160 553 F CB 0.521 39.456 39.000 -0.107 0.000 1.123 553 F HN 0.541 nan 8.300 nan 0.000 0.508 554 M N 4.952 124.184 119.600 -0.614 0.000 2.276 554 M HA 0.112 4.593 4.480 0.002 0.000 0.262 554 M C 0.300 176.292 176.300 -0.513 0.000 1.098 554 M CA 1.063 56.120 55.300 -0.405 0.000 1.167 554 M CB 0.080 32.515 32.600 -0.275 0.000 1.337 554 M HN 0.584 nan 8.290 nan 0.000 0.446 555 R N -0.748 119.223 120.500 -0.882 0.000 2.716 555 R HA 0.355 4.696 4.340 0.002 0.000 0.271 555 R C -1.696 174.212 176.300 -0.655 0.000 1.028 555 R CA -0.965 54.790 56.100 -0.576 0.000 0.883 555 R CB 1.130 31.277 30.300 -0.255 0.000 1.250 555 R HN -0.151 nan 8.270 nan 0.000 0.465 556 D N 1.045 121.364 120.400 -0.136 0.000 2.360 556 D HA 0.011 4.652 4.640 0.002 0.000 0.242 556 D C -0.457 175.818 176.300 -0.041 0.000 1.184 556 D CA 0.042 54.085 54.000 0.071 0.000 0.930 556 D CB 1.022 41.901 40.800 0.132 0.000 1.161 556 D HN 0.456 nan 8.370 nan 0.000 0.447 557 E N 0.894 121.092 120.200 -0.003 0.000 2.413 557 E HA 0.005 4.356 4.350 0.002 0.000 0.263 557 E C -0.543 175.993 176.600 -0.106 0.000 1.015 557 E CA 0.223 56.595 56.400 -0.047 0.000 0.916 557 E CB 0.589 30.272 29.700 -0.029 0.000 0.947 557 E HN 0.227 nan 8.360 nan 0.000 0.440 558 K N 3.421 123.708 120.400 -0.190 0.000 2.513 558 K HA 0.250 4.572 4.320 0.002 0.000 0.251 558 K C -1.212 174.959 176.600 -0.715 0.000 0.939 558 K CA -0.895 55.144 56.287 -0.413 0.000 0.793 558 K CB 1.127 33.352 32.500 -0.458 0.000 1.241 558 K HN 0.177 nan 8.250 nan 0.000 0.431 559 K N 3.280 123.331 120.400 -0.582 0.000 2.174 559 K HA 0.358 4.679 4.320 0.002 0.000 0.275 559 K C -0.956 175.236 176.600 -0.679 0.000 1.015 559 K CA -0.249 55.749 56.287 -0.482 0.000 0.933 559 K CB 0.487 32.862 32.500 -0.207 0.000 1.025 559 K HN 0.435 nan 8.250 nan 0.000 0.463 560 F N 1.619 121.553 119.950 -0.027 0.000 2.495 560 F HA 0.192 4.721 4.527 0.003 0.000 0.327 560 F C 1.279 177.068 175.800 -0.018 0.000 1.103 560 F CA -0.920 57.067 58.000 -0.022 0.000 0.949 560 F CB 1.419 40.404 39.000 -0.025 0.000 1.142 560 F HN 0.491 nan 8.300 nan 0.000 0.457 561 D N 0.152 120.634 120.400 0.137 0.000 2.352 561 D HA 0.064 4.706 4.640 0.002 0.000 0.236 561 D C 0.015 176.361 176.300 0.076 0.000 1.148 561 D CA 0.299 54.345 54.000 0.077 0.000 0.844 561 D CB 0.740 41.565 40.800 0.043 0.000 0.933 561 D HN 0.303 nan 8.370 nan 0.000 0.507 562 S N -0.367 115.396 115.700 0.105 0.000 2.543 562 S HA 0.223 4.694 4.470 0.002 0.000 0.274 562 S C 0.154 174.768 174.600 0.023 0.000 1.149 562 S CA -0.787 57.445 58.200 0.053 0.000 0.866 562 S CB 1.254 64.476 63.200 0.037 0.000 1.111 562 S HN -0.046 nan 8.310 nan 0.000 0.457 563 I N 3.375 123.939 120.570 -0.009 0.000 2.163 563 I HA 0.093 4.264 4.170 0.002 0.000 0.240 563 I C 2.091 178.157 176.117 -0.086 0.000 1.081 563 I CA 2.228 63.500 61.300 -0.046 0.000 1.353 563 I CB -0.465 37.512 38.000 -0.039 0.000 1.054 563 I HN 0.900 nan 8.210 nan 0.000 0.407 564 E N 1.050 121.213 120.200 -0.062 0.000 2.160 564 E HA -0.248 4.103 4.350 0.002 0.000 0.195 564 E C 2.014 178.549 176.600 -0.109 0.000 0.991 564 E CA 1.722 58.079 56.400 -0.071 0.000 0.810 564 E CB -0.284 29.391 29.700 -0.041 0.000 0.742 564 E HN 0.688 nan 8.360 nan 0.000 0.466 565 E N -0.479 119.656 120.200 -0.109 0.000 2.152 565 E HA -0.147 4.204 4.350 0.002 0.000 0.192 565 E C 2.036 178.336 176.600 -0.500 0.000 0.983 565 E CA 0.799 57.106 56.400 -0.156 0.000 0.818 565 E CB -0.167 29.547 29.700 0.024 0.000 0.758 565 E HN 0.225 nan 8.360 nan 0.000 0.467 566 L N 2.030 122.923 121.223 -0.551 0.000 2.027 566 L HA -0.179 4.163 4.340 0.002 0.000 0.206 566 L C 2.300 178.891 176.870 -0.466 0.000 1.074 566 L CA 1.904 56.274 54.840 -0.784 0.000 0.745 566 L CB -0.446 41.382 42.059 -0.386 0.000 0.898 566 L HN -0.126 nan 8.230 nan 0.000 0.433 567 K N 0.453 120.695 120.400 -0.264 0.000 2.034 567 K HA -0.194 4.127 4.320 0.002 0.000 0.214 567 K C 1.995 178.501 176.600 -0.157 0.000 1.051 567 K CA 2.239 58.430 56.287 -0.159 0.000 0.931 567 K CB -1.003 31.438 32.500 -0.099 0.000 0.715 567 K HN 0.417 nan 8.250 nan 0.000 0.446 568 A N 0.506 123.226 122.820 -0.168 0.000 1.917 568 A HA -0.119 4.203 4.320 0.002 0.000 0.219 568 A C 2.433 179.930 177.584 -0.146 0.000 1.182 568 A CA 2.473 54.434 52.037 -0.127 0.000 0.633 568 A CB -1.238 17.700 19.000 -0.103 0.000 0.819 568 A HN 0.542 nan 8.150 nan 0.000 0.448 569 A N -0.107 122.556 122.820 -0.261 0.000 1.877 569 A HA -0.075 4.246 4.320 0.002 0.000 0.216 569 A C 2.152 179.652 177.584 -0.139 0.000 1.186 569 A CA 1.520 53.424 52.037 -0.222 0.000 0.620 569 A CB -0.594 18.118 19.000 -0.480 0.000 0.822 569 A HN 0.510 nan 8.150 nan 0.000 0.443 570 I N -0.356 120.117 120.570 -0.162 0.000 2.090 570 I HA -0.262 3.909 4.170 0.002 0.000 0.236 570 I C 2.415 178.483 176.117 -0.081 0.000 1.064 570 I CA 1.882 63.118 61.300 -0.106 0.000 1.324 570 I CB -0.558 37.374 38.000 -0.114 0.000 1.044 570 I HN 0.423 nan 8.210 nan 0.000 0.399 571 D N 0.616 120.968 120.400 -0.080 0.000 2.203 571 D HA -0.294 4.347 4.640 0.002 0.000 0.199 571 D C 2.092 178.363 176.300 -0.049 0.000 0.997 571 D CA 1.651 55.612 54.000 -0.065 0.000 0.863 571 D CB 0.005 40.775 40.800 -0.050 0.000 0.928 571 D HN 0.477 nan 8.370 nan 0.000 0.458 572 Q N -0.154 119.615 119.800 -0.051 0.000 2.187 572 Q HA -0.113 4.228 4.340 0.002 0.000 0.199 572 Q C 1.350 177.331 176.000 -0.032 0.000 0.957 572 Q CA 1.051 56.831 55.803 -0.037 0.000 0.857 572 Q CB 0.213 28.930 28.738 -0.035 0.000 0.929 572 Q HN 0.174 nan 8.270 nan 0.000 0.453 573 D N 0.208 120.589 120.400 -0.032 0.000 2.149 573 D HA -0.125 4.516 4.640 0.002 0.000 0.201 573 D C 2.026 178.323 176.300 -0.006 0.000 0.972 573 D CA 1.493 55.479 54.000 -0.023 0.000 0.835 573 D CB 0.003 40.793 40.800 -0.018 0.000 0.966 573 D HN 0.345 nan 8.370 nan 0.000 0.476 574 V N -0.076 119.843 119.914 0.009 0.000 2.427 574 V HA -0.136 3.985 4.120 0.002 0.000 0.248 574 V C 2.264 178.356 176.094 -0.003 0.000 1.051 574 V CA 1.436 63.757 62.300 0.035 0.000 1.048 574 V CB -0.631 31.234 31.823 0.069 0.000 0.666 574 V HN -0.003 nan 8.190 nan 0.000 0.456 575 K N 0.756 121.145 120.400 -0.018 0.000 2.057 575 K HA -0.190 4.131 4.320 0.002 0.000 0.206 575 K C 2.497 179.076 176.600 -0.034 0.000 1.050 575 K CA 1.816 58.087 56.287 -0.027 0.000 0.935 575 K CB -0.359 32.125 32.500 -0.027 0.000 0.715 575 K HN 0.547 nan 8.250 nan 0.000 0.439 576 S N 0.131 115.811 115.700 -0.033 0.000 2.382 576 S HA -0.131 4.340 4.470 0.002 0.000 0.228 576 S C 2.001 176.570 174.600 -0.052 0.000 1.027 576 S CA 1.309 59.485 58.200 -0.040 0.000 0.991 576 S CB -0.279 62.896 63.200 -0.041 0.000 0.823 576 S HN 0.460 nan 8.310 nan 0.000 0.469 577 A N 1.963 124.755 122.820 -0.047 0.000 1.858 577 A HA -0.083 4.238 4.320 0.002 0.000 0.216 577 A C 2.268 179.781 177.584 -0.118 0.000 1.190 577 A CA 1.504 53.501 52.037 -0.066 0.000 0.617 577 A CB -0.726 18.259 19.000 -0.025 0.000 0.827 577 A HN 0.632 nan 8.150 nan 0.000 0.443 578 R N -0.258 120.185 120.500 -0.094 0.000 2.105 578 R HA -0.125 4.216 4.340 0.002 0.000 0.239 578 R C 1.822 178.052 176.300 -0.117 0.000 1.135 578 R CA 1.439 57.471 56.100 -0.114 0.000 0.967 578 R CB -0.405 29.854 30.300 -0.069 0.000 0.861 578 R HN 0.574 nan 8.270 nan 0.000 0.442 579 N N 0.634 119.283 118.700 -0.086 0.000 2.142 579 N HA -0.115 4.626 4.740 0.002 0.000 0.186 579 N C 1.839 177.295 175.510 -0.090 0.000 1.023 579 N CA 1.364 54.371 53.050 -0.072 0.000 0.852 579 N CB -0.141 38.316 38.487 -0.049 0.000 0.998 579 N HN 0.253 nan 8.380 nan 0.000 0.424 580 M N 0.486 120.024 119.600 -0.103 0.000 2.159 580 M HA -0.052 4.430 4.480 0.002 0.000 0.263 580 M C 2.047 178.241 176.300 -0.176 0.000 1.063 580 M CA 1.207 56.442 55.300 -0.109 0.000 1.110 580 M CB -0.330 32.214 32.600 -0.093 0.000 1.374 580 M HN 0.031 nan 8.290 nan 0.000 0.411 581 I N 0.313 120.711 120.570 -0.286 0.000 2.226 581 I HA -0.302 3.869 4.170 0.002 0.000 0.245 581 I C 1.983 177.942 176.117 -0.262 0.000 1.100 581 I CA 1.556 62.578 61.300 -0.464 0.000 1.374 581 I CB -0.463 37.112 38.000 -0.707 0.000 1.057 581 I HN 0.302 nan 8.210 nan 0.000 0.413 582 D N 0.789 121.087 120.400 -0.170 0.000 2.123 582 D HA -0.226 4.415 4.640 0.002 0.000 0.196 582 D C 1.714 177.972 176.300 -0.070 0.000 0.992 582 D CA 1.395 55.341 54.000 -0.090 0.000 0.833 582 D CB 0.108 40.872 40.800 -0.059 0.000 0.954 582 D HN 0.226 nan 8.370 nan 0.000 0.455 583 D N -0.235 120.118 120.400 -0.077 0.000 2.117 583 D HA -0.114 4.528 4.640 0.002 0.000 0.197 583 D C 2.192 178.446 176.300 -0.076 0.000 0.987 583 D CA 0.594 54.558 54.000 -0.059 0.000 0.829 583 D CB -0.213 40.558 40.800 -0.047 0.000 0.961 583 D HN 0.379 nan 8.370 nan 0.000 0.460 584 I N 0.673 121.190 120.570 -0.087 0.000 2.179 584 I HA -0.235 3.936 4.170 0.002 0.000 0.242 584 I C 2.381 178.438 176.117 -0.100 0.000 1.088 584 I CA 0.798 62.056 61.300 -0.070 0.000 1.357 584 I CB -0.177 37.794 38.000 -0.047 0.000 1.051 584 I HN -0.031 nan 8.210 nan 0.000 0.409 585 I N 0.828 121.338 120.570 -0.099 0.000 2.226 585 I HA -0.289 3.882 4.170 0.002 0.000 0.245 585 I C 1.822 177.771 176.117 -0.280 0.000 1.100 585 I CA 1.352 62.588 61.300 -0.107 0.000 1.374 585 I CB -0.451 37.540 38.000 -0.015 0.000 1.057 585 I HN 0.316 nan 8.210 nan 0.000 0.413 586 N N 0.411 118.994 118.700 -0.195 0.000 2.461 586 N HA -0.052 4.689 4.740 0.002 0.000 0.188 586 N C 1.816 177.099 175.510 -0.379 0.000 1.134 586 N CA 1.031 53.940 53.050 -0.236 0.000 0.878 586 N CB 0.068 38.597 38.487 0.070 0.000 0.972 586 N HN 0.372 nan 8.380 nan 0.000 0.456 587 S N 0.299 115.809 115.700 -0.318 0.000 2.522 587 S HA 0.026 4.497 4.470 0.002 0.000 0.227 587 S C 1.435 175.859 174.600 -0.295 0.000 0.986 587 S CA 0.515 58.583 58.200 -0.220 0.000 0.929 587 S CB 0.032 63.159 63.200 -0.121 0.000 0.769 587 S HN 0.031 nan 8.310 nan 0.000 0.529 588 K N 1.171 121.229 120.400 -0.570 0.000 2.487 588 K HA 0.303 4.624 4.320 0.002 0.000 0.192 588 K C -0.162 176.230 176.600 -0.346 0.000 1.027 588 K CA 0.032 56.042 56.287 -0.462 0.000 1.054 588 K CB -0.214 32.017 32.500 -0.447 0.000 0.824 588 K HN 0.683 nan 8.250 nan 0.000 0.510 589 F N 0.000 119.957 119.950 0.011 0.000 2.286 589 F HA 0.000 4.528 4.527 0.001 0.000 0.279 589 F CA 0.000 58.005 58.000 0.008 0.000 1.383 589 F CB 0.000 39.004 39.000 0.007 0.000 1.145 589 F HN 0.000 nan 8.300 nan 0.000 0.574