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 1t6z_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 0.000 176.126 176.094 0.053 0.000 1.182 302 V CA 0.000 62.344 62.300 0.074 0.000 1.235 302 V CB 0.000 31.884 31.823 0.101 0.000 1.184 303 V N 3.664 123.619 119.914 0.069 0.000 2.680 303 V HA 0.833 4.951 4.120 -0.003 0.000 0.309 303 V C -0.009 176.127 176.094 0.069 0.000 1.052 303 V CA -0.011 62.327 62.300 0.063 0.000 0.908 303 V CB 2.007 33.912 31.823 0.137 0.000 1.001 303 V HN 1.100 nan 8.190 nan 0.000 0.431 304 S N 4.365 120.103 115.700 0.064 0.000 2.482 304 S HA 0.828 5.296 4.470 -0.003 0.000 0.303 304 S C -1.010 173.697 174.600 0.179 0.000 1.091 304 S CA -0.497 57.764 58.200 0.102 0.000 1.057 304 S CB 0.784 64.032 63.200 0.080 0.000 1.031 304 S HN 0.523 nan 8.310 nan 0.000 0.485 305 I N 3.191 123.803 120.570 0.070 0.000 2.582 305 I HA 0.770 4.938 4.170 -0.003 0.000 0.292 305 I C 0.372 176.316 176.117 -0.288 0.000 1.066 305 I CA -0.594 60.702 61.300 -0.006 0.000 1.053 305 I CB 2.201 40.092 38.000 -0.182 0.000 1.241 305 I HN 0.865 nan 8.210 nan 0.000 0.421 306 G N 3.168 111.745 108.800 -0.372 0.000 2.313 306 G HA2 0.325 4.283 3.960 -0.003 0.000 0.296 306 G HA3 0.325 4.283 3.960 -0.003 0.000 0.296 306 G C -0.248 174.239 174.900 -0.688 0.000 1.356 306 G CA -0.532 44.101 45.100 -0.778 0.000 0.833 306 G HN 0.267 nan 8.290 nan 0.000 0.552 307 V N -0.487 119.100 119.914 -0.544 0.000 2.302 307 V HA 0.172 4.290 4.120 -0.003 0.000 0.243 307 V C 1.606 177.552 176.094 -0.247 0.000 1.036 307 V CA 2.068 64.208 62.300 -0.267 0.000 1.020 307 V CB -1.195 30.545 31.823 -0.139 0.000 0.657 307 V HN 1.114 nan 8.190 nan 0.000 0.453 308 F N -0.011 119.689 119.950 -0.418 0.000 3.058 308 F HA -0.156 4.369 4.527 -0.003 0.000 0.295 308 F C 0.273 175.663 175.800 -0.684 0.000 0.875 308 F CA 0.360 57.692 58.000 -1.113 0.000 1.150 308 F CB -2.370 36.232 39.000 -0.664 0.000 1.175 308 F HN 0.276 nan 8.300 nan 0.000 0.599 309 D N 1.021 121.335 120.400 -0.143 0.000 2.389 309 D HA 0.403 5.041 4.640 -0.003 0.000 0.263 309 D C 1.307 177.678 176.300 0.118 0.000 1.255 309 D CA 1.928 55.957 54.000 0.047 0.000 0.914 309 D CB 0.372 41.258 40.800 0.143 0.000 1.116 309 D HN 0.721 nan 8.370 nan 0.000 0.502 310 G N 2.786 111.647 108.800 0.102 0.000 2.179 310 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 310 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 310 G C 0.728 175.734 174.900 0.177 0.000 0.977 310 G CA -0.070 45.125 45.100 0.158 0.000 0.641 310 G HN 1.293 nan 8.290 nan 0.000 0.533 311 V N 1.147 121.139 119.914 0.131 0.000 5.620 311 V HA -0.244 3.874 4.120 -0.003 0.000 0.192 311 V C 1.316 177.585 176.094 0.291 0.000 0.714 311 V CA 1.932 64.345 62.300 0.188 0.000 0.544 311 V CB -2.538 29.327 31.823 0.070 0.000 0.189 311 V HN 1.482 nan 8.190 nan 0.000 0.450 312 H N 0.821 120.158 119.070 0.445 0.000 2.598 312 H HA 0.480 5.034 4.556 -0.003 0.000 0.371 312 H C 1.512 176.882 175.328 0.069 0.000 1.468 312 H CA -0.595 55.536 56.048 0.137 0.000 1.454 312 H CB 0.187 29.961 29.762 0.020 0.000 1.579 312 H HN 0.330 nan 8.280 nan 0.000 0.611 313 I N -2.675 118.052 120.570 0.261 0.000 2.423 313 I HA -0.056 4.112 4.170 -0.003 0.000 0.254 313 I C 1.980 178.184 176.117 0.145 0.000 1.151 313 I CA 1.754 63.142 61.300 0.145 0.000 1.421 313 I CB -0.833 37.199 38.000 0.053 0.000 1.079 313 I HN 0.647 nan 8.210 nan 0.000 0.431 314 G N 0.674 109.577 108.800 0.171 0.000 2.414 314 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.215 314 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.215 314 G C 1.309 176.341 174.900 0.221 0.000 1.188 314 G CA 1.197 46.367 45.100 0.116 0.000 0.783 314 G HN 0.583 nan 8.290 nan 0.000 0.537 315 H N 0.042 119.352 119.070 0.401 0.000 2.353 315 H HA -0.106 4.447 4.556 -0.004 0.000 0.298 315 H C 2.862 178.178 175.328 -0.021 0.000 1.103 315 H CA 1.610 57.770 56.048 0.186 0.000 1.293 315 H CB 0.082 29.872 29.762 0.047 0.000 1.372 315 H HN 0.383 nan 8.280 nan 0.000 0.501 316 Q N 0.388 120.249 119.800 0.101 0.000 2.167 316 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 316 Q C 2.237 178.196 176.000 -0.068 0.000 0.970 316 Q CA 1.005 56.768 55.803 -0.066 0.000 0.855 316 Q CB 0.104 28.887 28.738 0.074 0.000 0.911 316 Q HN 0.383 nan 8.270 nan 0.000 0.438 317 K N 0.426 120.835 120.400 0.015 0.000 2.026 317 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 317 K C 1.945 178.540 176.600 -0.009 0.000 1.048 317 K CA 1.253 57.544 56.287 0.007 0.000 0.929 317 K CB -0.032 32.485 32.500 0.027 0.000 0.713 317 K HN 0.020 nan 8.250 nan 0.000 0.439 318 V N 2.069 122.004 119.914 0.034 0.000 2.231 318 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 318 V C 2.384 178.446 176.094 -0.054 0.000 1.054 318 V CA 2.017 64.346 62.300 0.049 0.000 1.015 318 V CB -0.468 31.477 31.823 0.204 0.000 0.638 318 V HN 0.336 nan 8.190 nan 0.000 0.444 319 L N -0.836 120.257 121.223 -0.216 0.000 2.083 319 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 319 L C 2.717 179.443 176.870 -0.240 0.000 1.083 319 L CA 1.656 56.257 54.840 -0.398 0.000 0.752 319 L CB -0.681 40.772 42.059 -1.010 0.000 0.899 319 L HN 0.204 nan 8.230 nan 0.000 0.433 320 R N -0.543 119.859 120.500 -0.163 0.000 2.092 320 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 320 R C 2.351 178.636 176.300 -0.026 0.000 1.119 320 R CA 1.766 57.847 56.100 -0.032 0.000 0.970 320 R CB -0.458 29.842 30.300 0.000 0.000 0.864 320 R HN 0.368 nan 8.270 nan 0.000 0.440 321 T N 1.568 116.097 114.554 -0.042 0.000 2.674 321 T HA -0.211 4.137 4.350 -0.003 0.000 0.265 321 T C 1.726 176.414 174.700 -0.021 0.000 1.039 321 T CA 1.544 63.615 62.100 -0.048 0.000 1.150 321 T CB -0.186 68.651 68.868 -0.052 0.000 0.864 321 T HN 0.272 nan 8.240 nan 0.000 0.427 322 M N 0.951 120.547 119.600 -0.007 0.000 2.106 322 M HA -0.203 4.275 4.480 -0.003 0.000 0.259 322 M C 1.990 178.316 176.300 0.043 0.000 1.068 322 M CA 1.761 57.075 55.300 0.023 0.000 1.100 322 M CB -0.194 32.405 32.600 -0.002 0.000 1.351 322 M HN 0.059 nan 8.290 nan 0.000 0.404 323 K N -0.009 120.413 120.400 0.037 0.000 2.057 323 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 323 K C 1.808 178.480 176.600 0.120 0.000 1.050 323 K CA 1.262 57.597 56.287 0.079 0.000 0.935 323 K CB -0.443 32.106 32.500 0.081 0.000 0.715 323 K HN 0.441 nan 8.250 nan 0.000 0.439 324 E N 1.174 121.423 120.200 0.082 0.000 2.077 324 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 324 E C 2.171 178.880 176.600 0.182 0.000 0.989 324 E CA 0.929 57.400 56.400 0.120 0.000 0.800 324 E CB -0.393 29.316 29.700 0.016 0.000 0.746 324 E HN 0.349 nan 8.360 nan 0.000 0.452 325 I N 1.059 121.690 120.570 0.101 0.000 2.286 325 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 325 I C 2.402 178.647 176.117 0.214 0.000 1.115 325 I CA 1.072 62.460 61.300 0.147 0.000 1.392 325 I CB -0.331 37.735 38.000 0.109 0.000 1.065 325 I HN -0.008 nan 8.210 nan 0.000 0.418 326 A N 0.633 123.556 122.820 0.172 0.000 1.930 326 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 326 A C 2.214 179.896 177.584 0.164 0.000 1.175 326 A CA 1.191 53.315 52.037 0.144 0.000 0.627 326 A CB -0.843 18.226 19.000 0.115 0.000 0.815 326 A HN 0.461 nan 8.150 nan 0.000 0.443 327 F N -0.605 119.403 119.950 0.096 0.000 2.186 327 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 327 F C 1.784 177.663 175.800 0.132 0.000 1.090 327 F CA 1.377 59.431 58.000 0.090 0.000 1.307 327 F CB -0.398 38.652 39.000 0.083 0.000 1.019 327 F HN 0.253 nan 8.300 nan 0.000 0.489 328 F N 1.955 121.882 119.950 -0.039 0.000 2.026 328 F HA -0.142 4.383 4.527 -0.004 0.000 0.296 328 F C 2.450 178.157 175.800 -0.155 0.000 1.133 328 F CA 2.049 59.983 58.000 -0.111 0.000 1.188 328 F CB -0.736 38.275 39.000 0.019 0.000 0.968 328 F HN -0.157 nan 8.300 nan 0.000 0.476 329 R N 0.559 121.040 120.500 -0.032 0.000 2.339 329 R HA -0.055 4.283 4.340 -0.003 0.000 0.199 329 R C 0.036 176.246 176.300 -0.150 0.000 1.018 329 R CA 0.599 56.622 56.100 -0.128 0.000 1.036 329 R CB -0.293 30.019 30.300 0.019 0.000 0.899 329 R HN 0.103 nan 8.270 nan 0.000 0.473 330 K N 1.478 121.773 120.400 -0.175 0.000 3.162 330 K HA -0.164 4.154 4.320 -0.003 0.000 0.268 330 K C -0.777 175.782 176.600 -0.069 0.000 1.062 330 K CA 0.820 57.015 56.287 -0.153 0.000 0.769 330 K CB -1.399 30.996 32.500 -0.175 0.000 1.274 330 K HN 0.330 nan 8.250 nan 0.000 0.478 331 D N -0.158 120.226 120.400 -0.026 0.000 2.497 331 D HA 0.432 5.070 4.640 -0.003 0.000 0.243 331 D C -0.496 175.817 176.300 0.022 0.000 1.039 331 D CA -0.529 53.473 54.000 0.004 0.000 1.052 331 D CB 1.144 41.958 40.800 0.023 0.000 1.344 331 D HN -0.037 nan 8.370 nan 0.000 0.553 332 D N -0.420 119.993 120.400 0.021 0.000 2.385 332 D HA 0.440 5.078 4.640 -0.003 0.000 0.254 332 D C -0.461 175.852 176.300 0.022 0.000 1.053 332 D CA -0.320 53.693 54.000 0.021 0.000 0.992 332 D CB 1.439 42.244 40.800 0.009 0.000 1.145 332 D HN 0.141 nan 8.370 nan 0.000 0.523 333 S N 0.123 115.832 115.700 0.014 0.000 2.578 333 S HA 0.675 5.143 4.470 -0.003 0.000 0.301 333 S C -0.433 174.144 174.600 -0.039 0.000 1.091 333 S CA -0.832 57.369 58.200 0.002 0.000 1.032 333 S CB 1.563 64.773 63.200 0.017 0.000 1.064 333 S HN 0.331 nan 8.310 nan 0.000 0.508 334 L N 2.776 123.955 121.223 -0.073 0.000 2.526 334 L HA 0.570 4.908 4.340 -0.003 0.000 0.263 334 L C -2.032 174.724 176.870 -0.190 0.000 0.943 334 L CA -0.548 54.193 54.840 -0.165 0.000 0.859 334 L CB 1.264 43.183 42.059 -0.232 0.000 1.313 334 L HN 0.690 nan 8.230 nan 0.000 0.406 335 I N 4.249 124.694 120.570 -0.209 0.000 2.378 335 I HA 0.278 4.446 4.170 -0.003 0.000 0.291 335 I C -1.311 174.715 176.117 -0.151 0.000 0.992 335 I CA -0.637 60.585 61.300 -0.130 0.000 1.154 335 I CB 1.696 39.620 38.000 -0.126 0.000 1.315 335 I HN 0.465 nan 8.210 nan 0.000 0.448 336 Y N 4.044 124.394 120.300 0.084 0.000 2.434 336 Y HA 0.244 4.792 4.550 -0.003 0.000 0.341 336 Y C 0.718 176.690 175.900 0.120 0.000 0.965 336 Y CA -0.476 57.652 58.100 0.047 0.000 1.205 336 Y CB 1.592 40.058 38.460 0.010 0.000 1.121 336 Y HN 0.385 nan 8.280 nan 0.000 0.507 337 T N 5.506 120.205 114.554 0.241 0.000 2.767 337 T HA 0.541 4.889 4.350 -0.003 0.000 0.288 337 T C -0.215 174.545 174.700 0.100 0.000 0.963 337 T CA -0.535 61.694 62.100 0.215 0.000 1.019 337 T CB -0.012 68.965 68.868 0.181 0.000 0.923 337 T HN 0.467 nan 8.240 nan 0.000 0.468 338 I N 5.600 126.203 120.570 0.055 0.000 2.301 338 I HA 0.127 4.295 4.170 -0.003 0.000 0.292 338 I C 1.960 178.034 176.117 -0.071 0.000 1.046 338 I CA -0.469 60.853 61.300 0.036 0.000 1.282 338 I CB 1.201 39.255 38.000 0.089 0.000 1.409 338 I HN 0.897 nan 8.210 nan 0.000 0.484 339 S N 5.807 121.414 115.700 -0.156 0.000 2.425 339 S HA -0.264 4.204 4.470 -0.003 0.000 0.256 339 S C 0.303 174.433 174.600 -0.784 0.000 1.101 339 S CA 1.434 59.324 58.200 -0.516 0.000 1.188 339 S CB -0.463 62.377 63.200 -0.599 0.000 1.085 339 S HN 0.538 nan 8.310 nan 0.000 0.439 340 Y N 1.633 121.871 120.300 -0.104 0.000 2.545 340 Y HA 0.703 5.251 4.550 -0.004 0.000 0.348 340 Y C -2.640 173.009 175.900 -0.418 0.000 1.002 340 Y CA -2.853 55.030 58.100 -0.361 0.000 1.039 340 Y CB 1.368 39.416 38.460 -0.687 0.000 1.271 340 Y HN 0.069 nan 8.280 nan 0.000 0.467 341 P HA 0.257 nan 4.420 nan 0.000 0.279 341 P C -2.501 174.469 177.300 -0.551 0.000 1.252 341 P CA -1.989 60.923 63.100 -0.313 0.000 0.811 341 P CB 1.906 33.521 31.700 -0.142 0.000 1.035 342 P HA -0.106 nan 4.420 nan 0.000 0.222 342 P C 0.992 178.173 177.300 -0.199 0.000 1.147 342 P CA 1.389 64.197 63.100 -0.487 0.000 0.790 342 P CB -0.009 31.597 31.700 -0.156 0.000 0.780 343 E N -1.964 118.083 120.200 -0.255 0.000 2.338 343 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 343 E C 1.598 177.850 176.600 -0.580 0.000 1.007 343 E CA 0.593 56.855 56.400 -0.230 0.000 0.849 343 E CB -0.982 28.688 29.700 -0.051 0.000 0.774 343 E HN 0.384 nan 8.360 nan 0.000 0.506 344 Y N -0.565 119.028 120.300 -1.179 0.000 2.333 344 Y HA -0.172 4.376 4.550 -0.004 0.000 0.290 344 Y C 0.771 176.118 175.900 -0.921 0.000 1.144 344 Y CA 1.201 58.340 58.100 -1.602 0.000 1.228 344 Y CB 0.118 37.687 38.460 -1.486 0.000 0.985 344 Y HN 0.002 nan 8.280 nan 0.000 0.542 345 F N -0.228 119.645 119.950 -0.128 0.000 2.653 345 F HA 0.278 4.804 4.527 -0.003 0.000 0.304 345 F C -0.051 175.740 175.800 -0.015 0.000 1.092 345 F CA -0.246 57.756 58.000 0.004 0.000 1.279 345 F CB -0.082 39.050 39.000 0.220 0.000 1.044 345 F HN -0.180 nan 8.300 nan 0.000 0.564 346 L N -0.293 120.966 121.223 0.060 0.000 2.335 346 L HA 0.528 4.866 4.340 -0.003 0.000 0.268 346 L C -2.055 174.839 176.870 0.040 0.000 1.016 346 L CA -2.250 52.627 54.840 0.061 0.000 0.805 346 L CB 0.437 42.523 42.059 0.046 0.000 1.311 346 L HN -0.262 nan 8.230 nan 0.000 0.456 347 P HA 0.044 nan 4.420 nan 0.000 0.267 347 P C -1.199 176.133 177.300 0.054 0.000 1.200 347 P CA 0.050 63.174 63.100 0.039 0.000 0.772 347 P CB 0.183 31.901 31.700 0.032 0.000 0.855 348 D N 0.130 120.555 120.400 0.042 0.000 2.803 348 D HA -0.241 4.397 4.640 -0.003 0.000 0.233 348 D C -0.614 175.734 176.300 0.081 0.000 1.182 348 D CA 0.851 54.874 54.000 0.039 0.000 0.726 348 D CB -1.562 39.250 40.800 0.020 0.000 0.987 348 D HN 0.242 nan 8.370 nan 0.000 0.412 349 F N 0.567 120.463 119.950 -0.089 0.000 2.404 349 F HA 0.415 4.940 4.527 -0.003 0.000 0.354 349 F C -1.408 174.339 175.800 -0.089 0.000 1.122 349 F CA -2.299 55.644 58.000 -0.095 0.000 1.080 349 F CB 1.226 40.134 39.000 -0.152 0.000 1.131 349 F HN -0.220 nan 8.300 nan 0.000 0.471 350 P HA 0.049 nan 4.420 nan 0.000 0.217 350 P C -0.075 176.867 177.300 -0.596 0.000 1.158 350 P CA 1.874 64.650 63.100 -0.540 0.000 0.887 350 P CB -0.229 31.180 31.700 -0.486 0.000 0.792 351 G N -2.775 105.313 108.800 -1.187 0.000 2.406 351 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.680 351 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.680 351 G C -0.964 173.803 174.900 -0.221 0.000 1.338 351 G CA -0.995 43.830 45.100 -0.458 0.000 0.941 351 G HN 0.173 nan 8.290 nan 0.000 0.633 352 L N 0.052 121.420 121.223 0.241 0.000 2.474 352 L HA 0.352 4.690 4.340 -0.003 0.000 0.259 352 L C 1.858 178.814 176.870 0.143 0.000 1.232 352 L CA -0.581 54.408 54.840 0.249 0.000 0.821 352 L CB 0.267 42.514 42.059 0.312 0.000 1.108 352 L HN 0.544 nan 8.230 nan 0.000 0.495 353 L N 0.442 121.763 121.223 0.164 0.000 2.477 353 L HA 0.162 4.500 4.340 -0.003 0.000 0.220 353 L C 0.308 177.327 176.870 0.248 0.000 1.106 353 L CA 0.489 55.464 54.840 0.224 0.000 0.851 353 L CB 0.033 42.218 42.059 0.209 0.000 0.994 353 L HN 0.665 nan 8.230 nan 0.000 0.462 354 M N -2.877 116.823 119.600 0.166 0.000 2.833 354 M HA 0.394 4.872 4.480 -0.003 0.000 0.270 354 M C -0.517 175.845 176.300 0.103 0.000 1.209 354 M CA -0.854 54.511 55.300 0.108 0.000 0.826 354 M CB 1.462 34.112 32.600 0.084 0.000 1.657 354 M HN -0.188 nan 8.290 nan 0.000 0.492 355 T N -1.078 113.518 114.554 0.070 0.000 2.910 355 T HA 0.402 4.750 4.350 -0.003 0.000 0.293 355 T C 1.063 175.789 174.700 0.044 0.000 1.015 355 T CA -0.787 61.358 62.100 0.075 0.000 1.094 355 T CB 1.238 70.138 68.868 0.053 0.000 0.968 355 T HN 0.506 nan 8.240 nan 0.000 0.521 356 V N 1.762 121.691 119.914 0.026 0.000 2.370 356 V HA -0.223 3.895 4.120 -0.003 0.000 0.252 356 V C 2.784 178.869 176.094 -0.016 0.000 1.068 356 V CA 2.413 64.691 62.300 -0.035 0.000 1.061 356 V CB -1.030 30.725 31.823 -0.114 0.000 0.656 356 V HN 1.080 nan 8.190 nan 0.000 0.455 357 E N -0.007 120.194 120.200 0.001 0.000 2.058 357 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 357 E C 2.385 178.985 176.600 -0.000 0.000 0.997 357 E CA 1.722 58.123 56.400 0.001 0.000 0.801 357 E CB -0.104 29.601 29.700 0.008 0.000 0.746 357 E HN 0.632 nan 8.360 nan 0.000 0.450 358 S N 0.405 116.108 115.700 0.005 0.000 2.368 358 S HA -0.174 4.294 4.470 -0.003 0.000 0.225 358 S C 1.866 176.468 174.600 0.005 0.000 1.030 358 S CA 1.079 59.282 58.200 0.004 0.000 0.999 358 S CB -0.304 62.900 63.200 0.007 0.000 0.844 358 S HN 0.273 nan 8.310 nan 0.000 0.459 359 R N 1.099 121.604 120.500 0.008 0.000 2.080 359 R HA -0.116 4.222 4.340 -0.003 0.000 0.236 359 R C 2.040 178.333 176.300 -0.011 0.000 1.137 359 R CA 1.760 57.861 56.100 0.002 0.000 0.943 359 R CB -0.617 29.683 30.300 0.001 0.000 0.846 359 R HN 0.309 nan 8.270 nan 0.000 0.431 360 V N 1.267 121.173 119.914 -0.014 0.000 2.490 360 V HA -0.210 3.908 4.120 -0.003 0.000 0.250 360 V C 2.344 178.428 176.094 -0.018 0.000 1.061 360 V CA 2.103 64.392 62.300 -0.018 0.000 1.064 360 V CB -0.615 31.198 31.823 -0.016 0.000 0.670 360 V HN 0.483 nan 8.190 nan 0.000 0.461 361 E N 0.038 120.230 120.200 -0.014 0.000 2.051 361 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 361 E C 2.286 178.872 176.600 -0.022 0.000 0.991 361 E CA 1.680 58.070 56.400 -0.017 0.000 0.799 361 E CB -0.122 29.571 29.700 -0.013 0.000 0.748 361 E HN 0.547 nan 8.360 nan 0.000 0.449 362 M N 0.235 119.828 119.600 -0.012 0.000 2.064 362 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 362 M C 2.514 178.831 176.300 0.029 0.000 1.073 362 M CA 1.276 56.574 55.300 -0.003 0.000 1.124 362 M CB -0.423 32.193 32.600 0.027 0.000 1.326 362 M HN 0.189 nan 8.290 nan 0.000 0.410 363 L N -0.375 120.864 121.223 0.027 0.000 2.043 363 L HA -0.231 4.107 4.340 -0.003 0.000 0.212 363 L C 2.582 179.486 176.870 0.056 0.000 1.075 363 L CA 1.074 55.935 54.840 0.036 0.000 0.752 363 L CB -0.895 41.094 42.059 -0.117 0.000 0.891 363 L HN 0.285 nan 8.230 nan 0.000 0.432 364 S N -0.699 114.997 115.700 -0.006 0.000 2.419 364 S HA -0.184 4.284 4.470 -0.003 0.000 0.235 364 S C 2.036 176.610 174.600 -0.043 0.000 1.019 364 S CA 1.102 59.288 58.200 -0.023 0.000 0.982 364 S CB -0.281 62.901 63.200 -0.030 0.000 0.789 364 S HN 0.339 nan 8.310 nan 0.000 0.490 365 R N -0.823 119.623 120.500 -0.089 0.000 2.189 365 R HA -0.032 4.306 4.340 -0.003 0.000 0.223 365 R C 1.502 177.647 176.300 -0.259 0.000 1.092 365 R CA 0.982 56.968 56.100 -0.190 0.000 0.989 365 R CB -0.100 30.040 30.300 -0.266 0.000 0.876 365 R HN 0.477 nan 8.270 nan 0.000 0.457 366 Y N -1.033 119.215 120.300 -0.087 0.000 2.301 366 Y HA 0.203 4.751 4.550 -0.003 0.000 0.295 366 Y C 0.862 176.716 175.900 -0.076 0.000 1.119 366 Y CA 0.755 58.803 58.100 -0.088 0.000 1.162 366 Y CB 0.423 38.808 38.460 -0.125 0.000 1.046 366 Y HN 0.041 nan 8.280 nan 0.000 0.538 367 A N -0.748 122.116 122.820 0.072 0.000 2.490 367 A HA 0.415 4.733 4.320 -0.003 0.000 0.292 367 A C -1.052 176.518 177.584 -0.024 0.000 1.047 367 A CA -1.026 51.019 52.037 0.013 0.000 0.632 367 A CB 0.203 19.209 19.000 0.011 0.000 1.323 367 A HN 0.062 nan 8.150 nan 0.000 0.448 368 R N 0.497 120.974 120.500 -0.039 0.000 2.494 368 R HA 0.304 4.642 4.340 -0.003 0.000 0.291 368 R C -0.792 175.456 176.300 -0.087 0.000 0.953 368 R CA 1.341 57.407 56.100 -0.057 0.000 1.098 368 R CB -0.049 30.214 30.300 -0.061 0.000 0.911 368 R HN 0.633 nan 8.270 nan 0.000 0.407 369 T N 3.861 118.371 114.554 -0.074 0.000 2.841 369 T HA 0.450 4.798 4.350 -0.003 0.000 0.283 369 T C -1.084 173.578 174.700 -0.063 0.000 1.000 369 T CA -0.601 61.451 62.100 -0.080 0.000 0.977 369 T CB 1.866 70.703 68.868 -0.051 0.000 0.979 369 T HN 0.312 nan 8.240 nan 0.000 0.446 370 V N 3.316 123.192 119.914 -0.062 0.000 2.638 370 V HA 0.467 4.585 4.120 -0.003 0.000 0.306 370 V C -0.196 175.944 176.094 0.076 0.000 1.052 370 V CA -0.778 61.529 62.300 0.012 0.000 0.885 370 V CB 2.186 34.032 31.823 0.038 0.000 0.999 370 V HN 0.721 nan 8.190 nan 0.000 0.424 371 V N 5.932 125.878 119.914 0.054 0.000 2.686 371 V HA 0.481 4.599 4.120 -0.003 0.000 0.295 371 V C -0.154 175.961 176.094 0.035 0.000 1.057 371 V CA -0.416 61.906 62.300 0.037 0.000 1.012 371 V CB 1.600 33.419 31.823 -0.005 0.000 1.006 371 V HN 0.596 nan 8.190 nan 0.000 0.477 372 L N 3.220 124.449 121.223 0.010 0.000 2.356 372 L HA 0.478 4.816 4.340 -0.003 0.000 0.277 372 L C -0.275 176.618 176.870 0.039 0.000 0.996 372 L CA -0.586 54.233 54.840 -0.034 0.000 0.822 372 L CB 1.914 43.880 42.059 -0.155 0.000 1.256 372 L HN 0.587 nan 8.230 nan 0.000 0.413 373 D N 1.764 122.211 120.400 0.078 0.000 2.383 373 D HA -0.042 4.596 4.640 -0.003 0.000 0.252 373 D C 0.660 177.106 176.300 0.244 0.000 1.166 373 D CA 0.016 54.112 54.000 0.161 0.000 0.879 373 D CB 1.158 42.052 40.800 0.158 0.000 1.164 373 D HN 0.405 nan 8.370 nan 0.000 0.462 374 F N 4.833 124.905 119.950 0.203 0.000 2.095 374 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 374 F C 1.446 177.337 175.800 0.150 0.000 1.104 374 F CA 1.307 59.428 58.000 0.202 0.000 1.232 374 F CB -0.358 38.843 39.000 0.335 0.000 0.987 374 F HN 0.365 nan 8.300 nan 0.000 0.475 375 F N 0.927 120.801 119.950 -0.127 0.000 2.171 375 F HA -0.087 4.438 4.527 -0.003 0.000 0.300 375 F C 2.457 178.140 175.800 -0.195 0.000 1.090 375 F CA 1.566 59.390 58.000 -0.293 0.000 1.293 375 F CB -0.701 38.206 39.000 -0.155 0.000 1.013 375 F HN -0.113 nan 8.300 nan 0.000 0.486 376 R N 0.103 120.664 120.500 0.102 0.000 2.316 376 R HA 0.031 4.369 4.340 -0.003 0.000 0.202 376 R C 1.589 177.925 176.300 0.060 0.000 1.029 376 R CA 1.258 57.403 56.100 0.075 0.000 1.018 376 R CB -0.223 30.143 30.300 0.110 0.000 0.888 376 R HN 0.471 nan 8.270 nan 0.000 0.471 377 I N -2.991 117.590 120.570 0.019 0.000 4.526 377 I HA 0.113 4.281 4.170 -0.003 0.000 0.330 377 I C 1.520 177.621 176.117 -0.026 0.000 1.323 377 I CA -0.241 61.122 61.300 0.105 0.000 1.218 377 I CB 0.303 38.466 38.000 0.273 0.000 1.233 377 I HN -0.140 nan 8.210 nan 0.000 0.430 378 K N 0.878 121.093 120.400 -0.309 0.000 2.288 378 K HA 0.004 4.322 4.320 -0.003 0.000 0.201 378 K C 0.702 177.124 176.600 -0.296 0.000 1.048 378 K CA 1.411 57.428 56.287 -0.450 0.000 0.956 378 K CB -0.111 31.729 32.500 -1.101 0.000 0.746 378 K HN 0.260 nan 8.250 nan 0.000 0.461 379 D N 1.078 121.341 120.400 -0.229 0.000 2.346 379 D HA 0.094 4.732 4.640 -0.003 0.000 0.206 379 D C 0.830 177.080 176.300 -0.083 0.000 1.001 379 D CA 0.161 54.067 54.000 -0.156 0.000 0.871 379 D CB 0.162 40.879 40.800 -0.138 0.000 0.943 379 D HN 0.176 nan 8.370 nan 0.000 0.518 380 L N 1.055 122.261 121.223 -0.029 0.000 2.473 380 L HA 0.096 4.434 4.340 -0.003 0.000 0.265 380 L C 1.320 178.189 176.870 -0.001 0.000 1.243 380 L CA 0.010 54.863 54.840 0.021 0.000 0.822 380 L CB 0.189 42.322 42.059 0.122 0.000 1.101 380 L HN -0.028 nan 8.230 nan 0.000 0.507 381 T N -2.803 111.752 114.554 0.002 0.000 2.936 381 T HA 0.351 4.699 4.350 -0.003 0.000 0.282 381 T C -2.012 172.666 174.700 -0.035 0.000 1.003 381 T CA -1.931 60.131 62.100 -0.063 0.000 1.005 381 T CB 1.805 70.639 68.868 -0.058 0.000 1.097 381 T HN 0.277 nan 8.240 nan 0.000 0.532 382 P HA -0.145 nan 4.420 nan 0.000 0.214 382 P C 1.321 178.702 177.300 0.135 0.000 1.169 382 P CA 1.369 64.284 63.100 -0.308 0.000 0.908 382 P CB -0.006 30.795 31.700 -1.498 0.000 0.791 383 E N -0.700 119.582 120.200 0.136 0.000 2.065 383 E HA -0.195 4.153 4.350 -0.003 0.000 0.201 383 E C 2.282 179.018 176.600 0.226 0.000 1.016 383 E CA 1.866 58.469 56.400 0.339 0.000 0.818 383 E CB -1.590 28.259 29.700 0.249 0.000 0.749 383 E HN 0.245 nan 8.360 nan 0.000 0.453 384 G N 0.155 109.038 108.800 0.139 0.000 2.529 384 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.219 384 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.219 384 G C 1.521 176.464 174.900 0.072 0.000 1.177 384 G CA 0.997 46.141 45.100 0.073 0.000 0.773 384 G HN 0.309 nan 8.290 nan 0.000 0.573 385 F N 1.103 121.094 119.950 0.068 0.000 2.069 385 F HA -0.167 4.357 4.527 -0.003 0.000 0.298 385 F C 2.815 178.657 175.800 0.069 0.000 1.113 385 F CA 2.029 60.100 58.000 0.118 0.000 1.214 385 F CB -0.285 38.844 39.000 0.215 0.000 0.978 385 F HN 0.021 nan 8.300 nan 0.000 0.474 386 V N 0.268 120.461 119.914 0.465 0.000 2.343 386 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 386 V C 2.152 178.302 176.094 0.092 0.000 1.051 386 V CA 2.325 64.815 62.300 0.316 0.000 1.036 386 V CB -0.789 31.269 31.823 0.391 0.000 0.654 386 V HN 0.361 nan 8.190 nan 0.000 0.451 387 E N -0.348 119.887 120.200 0.057 0.000 2.106 387 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 387 E C 2.432 178.937 176.600 -0.159 0.000 0.984 387 E CA 1.070 57.455 56.400 -0.025 0.000 0.806 387 E CB -0.116 29.579 29.700 -0.008 0.000 0.750 387 E HN 0.426 nan 8.360 nan 0.000 0.458 388 R N -0.979 119.321 120.500 -0.334 0.000 2.161 388 R HA -0.038 4.300 4.340 -0.003 0.000 0.213 388 R C 0.834 176.606 176.300 -0.880 0.000 1.055 388 R CA 0.991 56.687 56.100 -0.673 0.000 0.996 388 R CB 0.310 30.021 30.300 -0.982 0.000 0.901 388 R HN 0.200 nan 8.270 nan 0.000 0.456 389 Y N -1.953 118.121 120.300 -0.377 0.000 2.425 389 Y HA 0.254 4.802 4.550 -0.003 0.000 0.261 389 Y C 0.922 176.758 175.900 -0.106 0.000 1.084 389 Y CA -0.206 57.651 58.100 -0.404 0.000 1.248 389 Y CB 0.724 38.523 38.460 -1.102 0.000 1.270 389 Y HN -0.113 nan 8.280 nan 0.000 0.524 390 L N 0.401 121.667 121.223 0.072 0.000 2.769 390 L HA 0.243 4.581 4.340 -0.003 0.000 0.240 390 L C 0.700 177.632 176.870 0.103 0.000 1.163 390 L CA -0.274 54.655 54.840 0.148 0.000 0.962 390 L CB 0.009 42.181 42.059 0.188 0.000 1.258 390 L HN 0.049 nan 8.230 nan 0.000 0.513 391 S N 0.055 115.794 115.700 0.064 0.000 2.558 391 S HA 0.237 4.705 4.470 -0.003 0.000 0.288 391 S C 1.452 176.084 174.600 0.053 0.000 1.318 391 S CA 0.287 58.514 58.200 0.046 0.000 1.056 391 S CB 1.003 64.215 63.200 0.020 0.000 0.853 391 S HN 0.559 nan 8.310 nan 0.000 0.505 392 G N 1.166 109.991 108.800 0.042 0.000 2.180 392 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.263 392 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.263 392 G C 0.059 174.987 174.900 0.047 0.000 0.989 392 G CA 0.217 45.340 45.100 0.038 0.000 0.692 392 G HN 1.300 nan 8.290 nan 0.000 0.526 393 V N 1.850 121.802 119.914 0.064 0.000 2.348 393 V HA 0.407 4.525 4.120 -0.003 0.000 0.270 393 V C 1.585 177.716 176.094 0.063 0.000 1.037 393 V CA 0.479 62.824 62.300 0.074 0.000 0.872 393 V CB 1.218 33.106 31.823 0.109 0.000 1.002 393 V HN 0.611 nan 8.190 nan 0.000 0.464 394 S N 3.604 119.337 115.700 0.056 0.000 2.414 394 S HA 0.260 4.728 4.470 -0.003 0.000 0.227 394 S C 0.776 175.406 174.600 0.050 0.000 1.022 394 S CA 0.494 58.723 58.200 0.048 0.000 0.958 394 S CB 0.216 63.446 63.200 0.050 0.000 0.797 394 S HN 1.066 nan 8.310 nan 0.000 0.493 395 A N 0.448 123.311 122.820 0.070 0.000 2.486 395 A HA 0.740 5.058 4.320 -0.003 0.000 0.300 395 A C -1.119 176.516 177.584 0.084 0.000 1.048 395 A CA -0.627 51.453 52.037 0.072 0.000 0.696 395 A CB 1.881 20.967 19.000 0.144 0.000 1.278 395 A HN 0.222 nan 8.150 nan 0.000 0.405 396 V N 1.688 121.638 119.914 0.059 0.000 2.680 396 V HA 0.611 4.729 4.120 -0.003 0.000 0.309 396 V C -0.667 175.462 176.094 0.059 0.000 1.052 396 V CA -0.474 61.856 62.300 0.051 0.000 0.908 396 V CB 1.996 33.831 31.823 0.020 0.000 1.001 396 V HN 0.756 nan 8.190 nan 0.000 0.431 397 V N 5.332 125.277 119.914 0.052 0.000 2.487 397 V HA 0.774 4.892 4.120 -0.003 0.000 0.298 397 V C -0.396 175.686 176.094 -0.020 0.000 1.028 397 V CA -0.506 61.840 62.300 0.076 0.000 0.860 397 V CB 1.746 33.629 31.823 0.100 0.000 0.991 397 V HN 0.775 nan 8.190 nan 0.000 0.427 398 V N 1.614 121.496 119.914 -0.053 0.000 3.159 398 V HA 1.014 5.132 4.120 -0.003 0.000 0.308 398 V C 0.442 176.525 176.094 -0.018 0.000 1.190 398 V CA -0.027 62.176 62.300 -0.162 0.000 1.037 398 V CB 1.452 32.967 31.823 -0.514 0.000 1.060 398 V HN 0.853 nan 8.190 nan 0.000 0.437 399 G N 1.180 109.983 108.800 0.005 0.000 2.608 399 G HA2 0.420 4.378 3.960 -0.003 0.000 0.212 399 G HA3 0.420 4.378 3.960 -0.003 0.000 0.212 399 G C -0.156 174.800 174.900 0.093 0.000 1.572 399 G CA -0.537 44.608 45.100 0.075 0.000 1.064 399 G HN 0.757 nan 8.290 nan 0.000 0.556 400 R N -0.145 120.415 120.500 0.100 0.000 2.668 400 R HA 0.343 4.681 4.340 -0.003 0.000 0.279 400 R C -0.560 175.812 176.300 0.119 0.000 0.976 400 R CA -0.533 55.628 56.100 0.102 0.000 0.978 400 R CB 0.898 31.240 30.300 0.070 0.000 1.133 400 R HN 0.524 nan 8.270 nan 0.000 0.484 401 D N 0.298 120.766 120.400 0.113 0.000 2.945 401 D HA -0.239 4.399 4.640 -0.003 0.000 0.225 401 D C -0.231 176.144 176.300 0.125 0.000 1.158 401 D CA 0.721 54.774 54.000 0.089 0.000 0.805 401 D CB -1.681 39.151 40.800 0.054 0.000 1.098 401 D HN 0.384 nan 8.370 nan 0.000 0.426 402 F N 1.646 121.613 119.950 0.029 0.000 2.607 402 F HA 0.239 4.764 4.527 -0.003 0.000 0.374 402 F C 0.661 176.490 175.800 0.048 0.000 1.104 402 F CA 0.206 58.231 58.000 0.042 0.000 1.296 402 F CB 0.422 39.463 39.000 0.069 0.000 1.085 402 F HN -0.159 nan 8.300 nan 0.000 0.584 403 R N 6.909 126.987 120.500 -0.703 0.000 2.626 403 R HA 0.486 4.824 4.340 -0.003 0.000 0.274 403 R C -1.604 174.283 176.300 -0.687 0.000 1.031 403 R CA -0.734 54.968 56.100 -0.663 0.000 0.898 403 R CB 1.771 31.879 30.300 -0.321 0.000 1.222 403 R HN 0.725 nan 8.270 nan 0.000 0.455 404 F N -1.803 117.691 119.950 -0.759 0.000 2.654 404 F HA 0.757 5.282 4.527 -0.003 0.000 0.308 404 F C 0.282 175.833 175.800 -0.414 0.000 1.108 404 F CA -0.378 57.250 58.000 -0.620 0.000 0.957 404 F CB 1.589 40.008 39.000 -0.968 0.000 1.309 404 F HN 0.832 nan 8.300 nan 0.000 0.446 405 G N 1.574 110.321 108.800 -0.088 0.000 2.660 405 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.215 405 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.215 405 G C -1.069 173.718 174.900 -0.188 0.000 1.345 405 G CA -0.507 44.523 45.100 -0.116 0.000 0.877 405 G HN 1.081 nan 8.290 nan 0.000 0.549 406 K N 0.859 121.151 120.400 -0.181 0.000 2.451 406 K HA 0.247 4.565 4.320 -0.003 0.000 0.280 406 K C 1.196 177.683 176.600 -0.190 0.000 1.020 406 K CA 0.782 56.963 56.287 -0.176 0.000 1.008 406 K CB -0.455 31.957 32.500 -0.145 0.000 0.917 406 K HN 0.721 nan 8.250 nan 0.000 0.478 407 N N 2.898 121.502 118.700 -0.160 0.000 2.708 407 N HA -0.295 4.443 4.740 -0.003 0.000 0.249 407 N C -0.434 174.971 175.510 -0.174 0.000 1.097 407 N CA 0.128 53.092 53.050 -0.143 0.000 0.710 407 N CB -0.941 37.469 38.487 -0.129 0.000 1.032 407 N HN 0.835 nan 8.380 nan 0.000 0.551 408 A N -0.743 121.956 122.820 -0.202 0.000 2.665 408 A HA -0.293 4.025 4.320 -0.003 0.000 0.301 408 A C 1.487 178.865 177.584 -0.343 0.000 1.509 408 A CA 1.457 53.336 52.037 -0.264 0.000 0.789 408 A CB -1.862 17.031 19.000 -0.178 0.000 1.024 408 A HN 0.940 nan 8.150 nan 0.000 0.460 409 S N -1.233 114.230 115.700 -0.395 0.000 2.558 409 S HA 0.382 4.850 4.470 -0.003 0.000 0.217 409 S C 1.041 175.255 174.600 -0.643 0.000 0.975 409 S CA 0.445 58.400 58.200 -0.410 0.000 0.912 409 S CB 0.071 63.073 63.200 -0.330 0.000 0.776 409 S HN 1.868 nan 8.310 nan 0.000 0.526 410 G N 2.186 110.360 108.800 -1.044 0.000 2.325 410 G HA2 0.545 4.503 3.960 -0.003 0.000 0.298 410 G HA3 0.545 4.503 3.960 -0.003 0.000 0.298 410 G C -0.470 173.524 174.900 -1.510 0.000 1.134 410 G CA -0.728 43.199 45.100 -1.955 0.000 0.876 410 G HN 0.546 nan 8.290 nan 0.000 0.452 411 N N 0.024 118.330 118.700 -0.657 0.000 3.157 411 N HA 0.568 5.306 4.740 -0.003 0.000 0.291 411 N C 0.925 176.647 175.510 0.354 0.000 1.515 411 N CA -0.220 52.774 53.050 -0.094 0.000 0.807 411 N CB 1.006 39.450 38.487 -0.072 0.000 1.672 411 N HN 0.341 nan 8.380 nan 0.000 0.592 412 A N -0.275 122.763 122.820 0.364 0.000 2.067 412 A HA -0.035 4.283 4.320 -0.003 0.000 0.219 412 A C 1.632 179.353 177.584 0.228 0.000 1.158 412 A CA 1.588 53.831 52.037 0.343 0.000 0.661 412 A CB -1.231 17.920 19.000 0.251 0.000 0.801 412 A HN 0.616 nan 8.150 nan 0.000 0.452 413 S N -0.559 115.249 115.700 0.181 0.000 2.343 413 S HA -0.150 4.318 4.470 -0.003 0.000 0.219 413 S C 1.673 176.366 174.600 0.154 0.000 1.033 413 S CA 1.377 59.652 58.200 0.126 0.000 1.014 413 S CB -0.685 62.573 63.200 0.096 0.000 0.915 413 S HN 0.631 nan 8.310 nan 0.000 0.435 414 F N 2.710 122.701 119.950 0.070 0.000 2.043 414 F HA -0.183 4.342 4.527 -0.003 0.000 0.297 414 F C 1.986 177.878 175.800 0.154 0.000 1.118 414 F CA 1.459 59.514 58.000 0.091 0.000 1.202 414 F CB -0.560 38.480 39.000 0.066 0.000 0.965 414 F HN 0.073 nan 8.300 nan 0.000 0.482 415 L N -0.105 121.364 121.223 0.411 0.000 2.081 415 L HA -0.281 4.057 4.340 -0.003 0.000 0.212 415 L C 2.679 179.578 176.870 0.049 0.000 1.080 415 L CA 1.624 56.617 54.840 0.256 0.000 0.754 415 L CB -0.766 41.483 42.059 0.315 0.000 0.893 415 L HN 0.169 nan 8.230 nan 0.000 0.433 416 R N 0.303 120.825 120.500 0.038 0.000 2.070 416 R HA -0.157 4.181 4.340 -0.003 0.000 0.233 416 R C 2.328 178.589 176.300 -0.067 0.000 1.137 416 R CA 1.326 57.415 56.100 -0.019 0.000 0.945 416 R CB -0.321 29.972 30.300 -0.012 0.000 0.845 416 R HN 0.376 nan 8.270 nan 0.000 0.430 417 K N 0.751 121.087 120.400 -0.108 0.000 2.089 417 K HA -0.141 4.177 4.320 -0.003 0.000 0.210 417 K C 1.551 178.046 176.600 -0.174 0.000 1.048 417 K CA 1.123 57.321 56.287 -0.150 0.000 0.926 417 K CB -0.061 32.313 32.500 -0.209 0.000 0.714 417 K HN -0.007 nan 8.250 nan 0.000 0.448 418 K N 0.050 120.308 120.400 -0.237 0.000 2.665 418 K HA -0.017 4.301 4.320 -0.003 0.000 0.196 418 K C 1.001 177.555 176.600 -0.075 0.000 1.021 418 K CA 0.820 57.002 56.287 -0.174 0.000 1.066 418 K CB -0.069 32.323 32.500 -0.180 0.000 0.849 418 K HN 0.528 nan 8.250 nan 0.000 0.500 419 G N 0.257 109.019 108.800 -0.064 0.000 2.179 419 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 419 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 419 G C 0.090 174.978 174.900 -0.020 0.000 0.977 419 G CA 0.164 45.243 45.100 -0.034 0.000 0.641 419 G HN 0.170 nan 8.290 nan 0.000 0.533 420 V N 1.285 121.189 119.914 -0.016 0.000 2.370 420 V HA 0.387 4.505 4.120 -0.003 0.000 0.279 420 V C 0.565 176.638 176.094 -0.036 0.000 1.029 420 V CA -0.715 61.584 62.300 -0.002 0.000 0.870 420 V CB 1.514 33.359 31.823 0.035 0.000 0.984 420 V HN 0.399 nan 8.190 nan 0.000 0.451 421 E N 3.273 123.429 120.200 -0.073 0.000 2.366 421 E HA 0.274 4.622 4.350 -0.003 0.000 0.266 421 E C -0.839 175.610 176.600 -0.253 0.000 1.015 421 E CA -0.073 56.210 56.400 -0.194 0.000 0.906 421 E CB 1.284 30.837 29.700 -0.247 0.000 0.979 421 E HN 0.451 nan 8.360 nan 0.000 0.443 422 V N 5.134 124.879 119.914 -0.280 0.000 2.349 422 V HA 0.134 4.252 4.120 -0.003 0.000 0.284 422 V C -1.170 174.798 176.094 -0.210 0.000 1.014 422 V CA -0.772 61.421 62.300 -0.178 0.000 0.826 422 V CB 0.159 31.973 31.823 -0.016 0.000 1.009 422 V HN 0.571 nan 8.190 nan 0.000 0.431 423 Y N 2.796 123.112 120.300 0.027 0.000 2.452 423 Y HA 0.386 4.934 4.550 -0.003 0.000 0.348 423 Y C 0.883 176.793 175.900 0.017 0.000 0.985 423 Y CA -0.580 57.532 58.100 0.021 0.000 1.214 423 Y CB 0.514 38.981 38.460 0.012 0.000 1.136 423 Y HN 0.592 nan 8.280 nan 0.000 0.523 424 E N 3.771 124.073 120.200 0.169 0.000 2.249 424 E HA 0.361 4.709 4.350 -0.003 0.000 0.280 424 E C -0.700 175.966 176.600 0.110 0.000 1.016 424 E CA -0.616 55.854 56.400 0.117 0.000 0.830 424 E CB 1.207 30.970 29.700 0.104 0.000 1.081 424 E HN 0.375 nan 8.360 nan 0.000 0.395 425 I N 2.859 123.481 120.570 0.086 0.000 2.336 425 I HA 0.158 4.326 4.170 -0.003 0.000 0.292 425 I C 0.492 176.642 176.117 0.056 0.000 0.991 425 I CA -0.750 60.589 61.300 0.066 0.000 1.227 425 I CB 1.091 39.128 38.000 0.062 0.000 1.366 425 I HN 0.419 nan 8.210 nan 0.000 0.466 426 E N 4.337 124.562 120.200 0.041 0.000 2.414 426 E HA 0.024 4.372 4.350 -0.003 0.000 0.263 426 E C -0.429 176.186 176.600 0.025 0.000 1.000 426 E CA -0.136 56.282 56.400 0.031 0.000 0.914 426 E CB 0.581 30.294 29.700 0.021 0.000 0.948 426 E HN 0.347 nan 8.360 nan 0.000 0.444 427 D N 1.001 121.413 120.400 0.020 0.000 2.443 427 D HA -0.019 4.619 4.640 -0.003 0.000 0.234 427 D C -0.038 176.256 176.300 -0.009 0.000 1.172 427 D CA 0.129 54.130 54.000 0.003 0.000 0.878 427 D CB 0.699 41.492 40.800 -0.011 0.000 1.204 427 D HN 0.018 nan 8.370 nan 0.000 0.453 428 V N 1.755 121.652 119.914 -0.028 0.000 2.607 428 V HA 0.186 4.304 4.120 -0.003 0.000 0.289 428 V C 0.454 176.537 176.094 -0.019 0.000 1.053 428 V CA -0.531 61.755 62.300 -0.024 0.000 0.996 428 V CB 1.719 33.524 31.823 -0.029 0.000 0.995 428 V HN 0.200 nan 8.190 nan 0.000 0.476 429 V N 5.117 125.027 119.914 -0.006 0.000 2.459 429 V HA 0.539 4.657 4.120 -0.003 0.000 0.295 429 V C -0.309 175.792 176.094 0.011 0.000 1.029 429 V CA -0.500 61.806 62.300 0.010 0.000 0.874 429 V CB 1.892 33.718 31.823 0.006 0.000 0.985 429 V HN 0.568 nan 8.190 nan 0.000 0.438 430 V N 4.424 124.371 119.914 0.054 0.000 2.525 430 V HA 0.384 4.502 4.120 -0.003 0.000 0.299 430 V C -0.086 176.041 176.094 0.056 0.000 1.034 430 V CA -0.483 61.815 62.300 -0.003 0.000 0.863 430 V CB 1.531 33.276 31.823 -0.130 0.000 0.999 430 V HN 1.037 nan 8.190 nan 0.000 0.423 431 Q N 3.389 123.187 119.800 -0.004 0.000 2.451 431 Q HA -0.232 4.106 4.340 -0.003 0.000 0.305 431 Q C 1.185 177.217 176.000 0.054 0.000 1.345 431 Q CA 0.907 56.723 55.803 0.023 0.000 0.854 431 Q CB -1.266 27.493 28.738 0.034 0.000 1.162 431 Q HN 1.643 nan 8.270 nan 0.000 0.440 432 G N -0.814 108.007 108.800 0.035 0.000 2.187 432 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.261 432 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.261 432 G C -0.094 174.826 174.900 0.034 0.000 1.000 432 G CA 0.829 45.945 45.100 0.028 0.000 0.718 432 G HN 0.165 nan 8.290 nan 0.000 0.519 433 K N -0.202 120.236 120.400 0.063 0.000 2.371 433 K HA 0.444 4.762 4.320 -0.003 0.000 0.251 433 K C 0.421 177.042 176.600 0.035 0.000 0.934 433 K CA -0.898 55.412 56.287 0.038 0.000 0.798 433 K CB 1.432 33.950 32.500 0.031 0.000 1.204 433 K HN 0.339 nan 8.250 nan 0.000 0.427 434 R N 1.028 121.517 120.500 -0.018 0.000 2.298 434 R HA 0.257 4.595 4.340 -0.003 0.000 0.310 434 R C 0.091 176.337 176.300 -0.090 0.000 1.068 434 R CA -0.682 55.397 56.100 -0.036 0.000 0.957 434 R CB 0.472 30.749 30.300 -0.039 0.000 1.003 434 R HN 0.185 nan 8.270 nan 0.000 0.454 435 V N 2.834 122.686 119.914 -0.104 0.000 2.655 435 V HA 0.106 4.224 4.120 -0.003 0.000 0.300 435 V C 0.445 176.286 176.094 -0.421 0.000 1.044 435 V CA 0.448 62.603 62.300 -0.242 0.000 1.095 435 V CB 0.928 32.569 31.823 -0.305 0.000 0.952 435 V HN 1.031 nan 8.190 nan 0.000 0.485 436 S N 1.995 117.450 115.700 -0.409 0.000 2.560 436 S HA 0.261 4.729 4.470 -0.003 0.000 0.283 436 S C 0.424 175.046 174.600 0.038 0.000 1.141 436 S CA -0.087 58.010 58.200 -0.173 0.000 0.902 436 S CB 1.584 64.743 63.200 -0.067 0.000 1.104 436 S HN 0.478 nan 8.310 nan 0.000 0.454 437 S N 2.169 118.060 115.700 0.319 0.000 2.400 437 S HA -0.172 4.296 4.470 -0.003 0.000 0.234 437 S C 1.942 176.597 174.600 0.092 0.000 1.049 437 S CA 2.127 60.484 58.200 0.262 0.000 1.039 437 S CB -0.618 62.745 63.200 0.271 0.000 0.856 437 S HN 0.850 nan 8.310 nan 0.000 0.465 438 S N 0.418 116.154 115.700 0.060 0.000 2.402 438 S HA -0.016 4.452 4.470 -0.003 0.000 0.229 438 S C 1.721 176.276 174.600 -0.075 0.000 1.021 438 S CA 0.946 59.144 58.200 -0.002 0.000 0.974 438 S CB -0.288 62.924 63.200 0.020 0.000 0.800 438 S HN 0.436 nan 8.310 nan 0.000 0.484 439 L N 1.394 122.550 121.223 -0.111 0.000 2.023 439 L HA 0.152 4.490 4.340 -0.003 0.000 0.205 439 L C 1.994 178.732 176.870 -0.219 0.000 1.073 439 L CA 1.664 56.383 54.840 -0.201 0.000 0.745 439 L CB -0.563 41.310 42.059 -0.311 0.000 0.900 439 L HN 0.332 nan 8.230 nan 0.000 0.435 440 I N -0.330 120.130 120.570 -0.182 0.000 2.208 440 I HA -0.327 3.841 4.170 -0.003 0.000 0.245 440 I C 2.597 178.602 176.117 -0.186 0.000 1.097 440 I CA 1.448 62.659 61.300 -0.150 0.000 1.363 440 I CB -0.442 37.542 38.000 -0.027 0.000 1.051 440 I HN 0.276 nan 8.210 nan 0.000 0.413 441 R N 0.418 120.823 120.500 -0.158 0.000 2.152 441 R HA -0.158 4.180 4.340 -0.003 0.000 0.232 441 R C 2.123 178.299 176.300 -0.207 0.000 1.117 441 R CA 1.081 57.057 56.100 -0.205 0.000 0.981 441 R CB -0.483 29.703 30.300 -0.188 0.000 0.870 441 R HN 0.475 nan 8.270 nan 0.000 0.451 442 N N 0.898 119.493 118.700 -0.175 0.000 2.207 442 N HA -0.065 4.673 4.740 -0.003 0.000 0.182 442 N C 1.796 177.217 175.510 -0.148 0.000 1.020 442 N CA 0.864 53.823 53.050 -0.151 0.000 0.858 442 N CB 0.160 38.563 38.487 -0.138 0.000 0.991 442 N HN 0.161 nan 8.380 nan 0.000 0.427 443 L N 0.622 121.747 121.223 -0.163 0.000 1.994 443 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 443 L C 2.503 179.289 176.870 -0.140 0.000 1.071 443 L CA 0.901 55.666 54.840 -0.126 0.000 0.745 443 L CB -0.758 41.242 42.059 -0.098 0.000 0.892 443 L HN -0.050 nan 8.230 nan 0.000 0.431 444 V N -0.070 119.692 119.914 -0.253 0.000 2.231 444 V HA -0.387 3.731 4.120 -0.003 0.000 0.250 444 V C 2.553 178.564 176.094 -0.137 0.000 1.058 444 V CA 2.137 64.243 62.300 -0.324 0.000 1.022 444 V CB -0.705 30.727 31.823 -0.651 0.000 0.640 444 V HN 0.541 nan 8.190 nan 0.000 0.445 445 Q N -0.731 118.991 119.800 -0.129 0.000 2.181 445 Q HA -0.240 4.098 4.340 -0.003 0.000 0.205 445 Q C 2.067 178.037 176.000 -0.051 0.000 0.980 445 Q CA 1.620 57.383 55.803 -0.066 0.000 0.862 445 Q CB -0.182 28.506 28.738 -0.083 0.000 0.905 445 Q HN 0.712 nan 8.270 nan 0.000 0.429 446 E N -0.879 119.276 120.200 -0.076 0.000 2.478 446 E HA 0.029 4.377 4.350 -0.003 0.000 0.194 446 E C 0.795 177.315 176.600 -0.134 0.000 1.045 446 E CA 0.297 56.640 56.400 -0.095 0.000 0.868 446 E CB 0.403 30.047 29.700 -0.093 0.000 0.885 446 E HN 0.508 nan 8.360 nan 0.000 0.505 447 G N 2.302 111.071 108.800 -0.052 0.000 2.143 447 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.249 447 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.249 447 G C 0.395 175.323 174.900 0.048 0.000 0.981 447 G CA 0.039 45.160 45.100 0.034 0.000 0.665 447 G HN 0.215 nan 8.290 nan 0.000 0.528 448 R N 0.739 121.245 120.500 0.010 0.000 4.779 448 R HA 0.314 4.652 4.340 -0.003 0.000 0.217 448 R C 2.226 178.602 176.300 0.126 0.000 1.934 448 R CA 0.301 56.431 56.100 0.050 0.000 1.623 448 R CB -0.069 30.236 30.300 0.009 0.000 1.364 448 R HN 0.663 nan 8.270 nan 0.000 0.799 449 V N -2.398 117.647 119.914 0.219 0.000 2.594 449 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 449 V C 1.595 177.864 176.094 0.292 0.000 1.069 449 V CA 1.470 63.932 62.300 0.270 0.000 1.082 449 V CB -0.248 31.791 31.823 0.361 0.000 0.680 449 V HN 0.402 nan 8.190 nan 0.000 0.469 450 E N 0.499 120.856 120.200 0.262 0.000 2.150 450 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 450 E C 2.179 178.893 176.600 0.189 0.000 0.985 450 E CA 1.462 58.013 56.400 0.252 0.000 0.814 450 E CB -0.124 29.697 29.700 0.201 0.000 0.752 450 E HN 0.767 nan 8.360 nan 0.000 0.466 451 E N 0.460 120.757 120.200 0.162 0.000 2.358 451 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 451 E C 1.969 178.677 176.600 0.180 0.000 1.010 451 E CA 0.143 56.630 56.400 0.145 0.000 0.856 451 E CB 0.086 29.888 29.700 0.170 0.000 0.795 451 E HN 0.264 nan 8.360 nan 0.000 0.504 452 I N 1.418 122.103 120.570 0.192 0.000 2.163 452 I HA -0.213 3.955 4.170 -0.003 0.000 0.243 452 I C -0.835 175.356 176.117 0.123 0.000 1.085 452 I CA 1.094 62.519 61.300 0.209 0.000 1.347 452 I CB -1.157 36.950 38.000 0.178 0.000 1.044 452 I HN 0.068 nan 8.210 nan 0.000 0.408 453 P HA -0.244 nan 4.420 nan 0.000 0.217 453 P C 1.477 178.699 177.300 -0.131 0.000 1.151 453 P CA 1.975 64.995 63.100 -0.135 0.000 0.849 453 P CB -0.093 31.394 31.700 -0.354 0.000 0.787 454 A N -1.838 120.859 122.820 -0.205 0.000 1.948 454 A HA -0.246 4.071 4.320 -0.003 0.000 0.220 454 A C 1.862 179.195 177.584 -0.418 0.000 1.177 454 A CA 1.839 53.649 52.037 -0.378 0.000 0.636 454 A CB -1.675 16.965 19.000 -0.601 0.000 0.815 454 A HN 0.198 nan 8.150 nan 0.000 0.449 455 Y N -1.927 118.345 120.300 -0.046 0.000 2.222 455 Y HA 0.177 4.725 4.550 -0.003 0.000 0.290 455 Y C 2.118 178.005 175.900 -0.022 0.000 1.123 455 Y CA 0.550 58.612 58.100 -0.062 0.000 1.120 455 Y CB -0.910 37.506 38.460 -0.074 0.000 1.060 455 Y HN 0.223 nan 8.280 nan 0.000 0.508 456 L N 0.101 121.448 121.223 0.208 0.000 2.042 456 L HA 0.012 4.350 4.340 -0.003 0.000 0.210 456 L C 1.821 178.773 176.870 0.138 0.000 1.076 456 L CA 2.477 57.433 54.840 0.194 0.000 0.749 456 L CB -0.861 41.307 42.059 0.182 0.000 0.893 456 L HN 0.539 nan 8.230 nan 0.000 0.432 457 G N -1.244 107.587 108.800 0.052 0.000 2.184 457 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.206 457 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.206 457 G C 0.353 175.235 174.900 -0.030 0.000 0.995 457 G CA 0.170 45.277 45.100 0.012 0.000 0.651 457 G HN 0.732 nan 8.290 nan 0.000 0.511 458 R N -2.180 118.292 120.500 -0.046 0.000 2.789 458 R HA 0.537 4.875 4.340 -0.003 0.000 0.279 458 R C -1.037 175.209 176.300 -0.089 0.000 1.010 458 R CA -1.182 54.856 56.100 -0.103 0.000 0.855 458 R CB 0.302 30.595 30.300 -0.010 0.000 1.312 458 R HN 0.139 nan 8.270 nan 0.000 0.479 459 Y N 0.592 120.927 120.300 0.059 0.000 2.326 459 Y HA 0.267 4.815 4.550 -0.003 0.000 0.333 459 Y C 0.617 176.597 175.900 0.134 0.000 1.240 459 Y CA -0.171 57.985 58.100 0.093 0.000 1.365 459 Y CB 0.335 38.823 38.460 0.047 0.000 1.289 459 Y HN 0.411 nan 8.280 nan 0.000 0.548 460 F N 2.878 122.946 119.950 0.196 0.000 2.518 460 F HA 0.216 4.741 4.527 -0.003 0.000 0.359 460 F C -0.190 175.644 175.800 0.057 0.000 1.118 460 F CA -0.748 57.310 58.000 0.097 0.000 1.287 460 F CB 0.247 39.289 39.000 0.071 0.000 1.132 460 F HN 0.531 nan 8.300 nan 0.000 0.587 461 E N 5.206 125.029 120.200 -0.628 0.000 2.277 461 E HA 0.463 4.811 4.350 -0.003 0.000 0.266 461 E C -1.181 174.895 176.600 -0.873 0.000 0.901 461 E CA -0.984 55.048 56.400 -0.613 0.000 0.782 461 E CB 2.306 31.852 29.700 -0.257 0.000 1.228 461 E HN 0.362 nan 8.360 nan 0.000 0.424 462 I N 2.310 122.526 120.570 -0.590 0.000 2.389 462 I HA 0.283 4.451 4.170 -0.003 0.000 0.288 462 I C -0.175 175.761 176.117 -0.302 0.000 0.999 462 I CA -0.270 60.729 61.300 -0.502 0.000 1.129 462 I CB 1.443 39.157 38.000 -0.478 0.000 1.288 462 I HN 0.639 nan 8.210 nan 0.000 0.444 463 E N 4.175 124.230 120.200 -0.242 0.000 2.336 463 E HA 0.776 5.124 4.350 -0.003 0.000 0.267 463 E C -0.697 175.827 176.600 -0.126 0.000 0.906 463 E CA -0.564 55.746 56.400 -0.150 0.000 0.781 463 E CB 3.148 32.784 29.700 -0.107 0.000 1.261 463 E HN 0.792 nan 8.360 nan 0.000 0.436 464 G N 1.897 110.644 108.800 -0.088 0.000 2.360 464 G HA2 0.212 4.170 3.960 -0.003 0.000 0.276 464 G HA3 0.212 4.170 3.960 -0.003 0.000 0.276 464 G C -1.685 173.188 174.900 -0.045 0.000 1.256 464 G CA -0.680 44.381 45.100 -0.065 0.000 0.890 464 G HN 0.366 nan 8.290 nan 0.000 0.486 465 I N 0.923 121.478 120.570 -0.027 0.000 2.493 465 I HA 0.419 4.587 4.170 -0.003 0.000 0.298 465 I C 0.507 176.619 176.117 -0.008 0.000 0.998 465 I CA -0.943 60.351 61.300 -0.009 0.000 1.137 465 I CB 1.586 39.597 38.000 0.018 0.000 1.310 465 I HN 0.236 nan 8.210 nan 0.000 0.445 466 V N 6.166 126.058 119.914 -0.035 0.000 2.364 466 V HA -0.006 4.112 4.120 -0.003 0.000 0.252 466 V C 0.706 176.734 176.094 -0.109 0.000 1.075 466 V CA -0.159 62.084 62.300 -0.095 0.000 1.033 466 V CB -0.913 30.810 31.823 -0.166 0.000 1.116 466 V HN 0.673 nan 8.190 nan 0.000 0.488 479 P HA 0.232 nan 4.420 nan 0.000 0.265 479 P C -1.100 176.390 177.300 0.317 0.000 1.222 479 P CA 0.155 63.437 63.100 0.303 0.000 0.767 479 P CB 0.489 32.324 31.700 0.225 0.000 0.801 480 T N -0.248 114.446 114.554 0.233 0.000 2.876 480 T HA 0.751 5.099 4.350 -0.003 0.000 0.289 480 T C -0.493 174.266 174.700 0.099 0.000 1.014 480 T CA -1.040 61.175 62.100 0.191 0.000 0.986 480 T CB 2.017 70.998 68.868 0.189 0.000 1.021 480 T HN 0.290 nan 8.240 nan 0.000 0.458 481 A N 2.727 125.580 122.820 0.055 0.000 2.274 481 A HA 0.514 4.832 4.320 -0.003 0.000 0.309 481 A C 0.157 177.750 177.584 0.016 0.000 1.226 481 A CA -0.887 51.141 52.037 -0.015 0.000 0.853 481 A CB -0.097 18.872 19.000 -0.051 0.000 1.146 481 A HN 0.904 nan 8.150 nan 0.000 0.518 482 N N 2.360 121.062 118.700 0.004 0.000 2.444 482 N HA 0.318 5.056 4.740 -0.003 0.000 0.271 482 N C -0.700 174.846 175.510 0.059 0.000 1.069 482 N CA -0.470 52.623 53.050 0.072 0.000 0.965 482 N CB 0.885 39.441 38.487 0.115 0.000 1.092 482 N HN 0.481 nan 8.380 nan 0.000 0.476 483 I N 1.555 122.173 120.570 0.080 0.000 2.353 483 I HA 0.143 4.311 4.170 -0.003 0.000 0.293 483 I C 0.131 176.264 176.117 0.027 0.000 0.992 483 I CA -0.402 60.917 61.300 0.032 0.000 1.268 483 I CB 1.090 39.088 38.000 -0.004 0.000 1.387 483 I HN 0.447 nan 8.210 nan 0.000 0.478 484 D N 5.830 126.225 120.400 -0.009 0.000 2.412 484 D HA 0.257 4.895 4.640 -0.003 0.000 0.224 484 D C 1.015 177.282 176.300 -0.054 0.000 1.093 484 D CA -0.388 53.585 54.000 -0.044 0.000 0.850 484 D CB 0.869 41.630 40.800 -0.065 0.000 1.046 484 D HN 0.362 nan 8.370 nan 0.000 0.507 485 R N 2.135 122.593 120.500 -0.070 0.000 2.235 485 R HA 0.272 4.609 4.340 -0.003 0.000 0.213 485 R C 1.198 177.472 176.300 -0.043 0.000 1.059 485 R CA 0.567 56.613 56.100 -0.089 0.000 0.997 485 R CB 0.100 30.316 30.300 -0.139 0.000 0.884 485 R HN 0.626 nan 8.270 nan 0.000 0.462 486 G N 0.042 108.825 108.800 -0.028 0.000 2.384 486 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.668 486 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.668 486 G C -0.670 174.234 174.900 0.007 0.000 1.280 486 G CA -0.615 44.482 45.100 -0.005 0.000 0.992 486 G HN 0.161 nan 8.290 nan 0.000 0.512 487 N N 0.309 119.024 118.700 0.026 0.000 2.268 487 N HA 0.127 4.865 4.740 -0.003 0.000 0.204 487 N C 0.487 176.035 175.510 0.063 0.000 1.124 487 N CA 0.305 53.375 53.050 0.033 0.000 0.838 487 N CB 0.976 39.481 38.487 0.030 0.000 0.994 487 N HN 0.596 nan 8.380 nan 0.000 0.489 488 E N 1.216 121.468 120.200 0.087 0.000 2.371 488 E HA 0.110 4.458 4.350 -0.003 0.000 0.257 488 E C -0.215 176.464 176.600 0.132 0.000 1.134 488 E CA -0.199 56.291 56.400 0.150 0.000 0.919 488 E CB 0.599 30.402 29.700 0.171 0.000 1.025 488 E HN -0.243 nan 8.360 nan 0.000 0.438 489 K N 2.841 123.361 120.400 0.199 0.000 2.206 489 K HA 0.275 4.593 4.320 -0.003 0.000 0.268 489 K C -0.669 176.034 176.600 0.172 0.000 1.111 489 K CA -0.082 56.267 56.287 0.102 0.000 0.955 489 K CB -0.354 32.076 32.500 -0.116 0.000 1.406 489 K HN 0.441 nan 8.250 nan 0.000 0.427 490 L N 1.682 122.964 121.223 0.099 0.000 2.322 490 L HA 0.358 4.696 4.340 -0.003 0.000 0.279 490 L C 0.474 177.372 176.870 0.046 0.000 1.036 490 L CA -1.196 53.699 54.840 0.092 0.000 0.807 490 L CB 1.820 43.920 42.059 0.068 0.000 1.226 490 L HN 0.134 nan 8.230 nan 0.000 0.433 491 V N 2.560 122.489 119.914 0.025 0.000 2.655 491 V HA 0.034 4.152 4.120 -0.003 0.000 0.300 491 V C -0.268 175.875 176.094 0.082 0.000 1.044 491 V CA 0.099 62.380 62.300 -0.031 0.000 1.095 491 V CB 1.018 32.769 31.823 -0.120 0.000 0.952 491 V HN 0.643 nan 8.190 nan 0.000 0.485 492 D N 5.581 126.028 120.400 0.079 0.000 2.198 492 D HA 0.367 5.005 4.640 -0.003 0.000 0.245 492 D C 0.092 176.495 176.300 0.172 0.000 1.079 492 D CA -0.072 54.052 54.000 0.207 0.000 0.854 492 D CB 1.769 42.677 40.800 0.179 0.000 1.148 492 D HN 0.497 nan 8.370 nan 0.000 0.456 493 L N 1.510 122.911 121.223 0.296 0.000 2.482 493 L HA 0.052 4.390 4.340 -0.003 0.000 0.273 493 L C 1.202 178.197 176.870 0.208 0.000 1.228 493 L CA 0.061 55.031 54.840 0.216 0.000 0.827 493 L CB 0.416 42.614 42.059 0.231 0.000 1.099 493 L HN 0.202 nan 8.230 nan 0.000 0.494 494 K N 2.656 123.198 120.400 0.236 0.000 2.448 494 K HA 0.028 4.346 4.320 -0.003 0.000 0.278 494 K C -0.304 176.506 176.600 0.351 0.000 1.009 494 K CA -0.654 55.762 56.287 0.215 0.000 0.995 494 K CB 0.553 33.119 32.500 0.111 0.000 0.917 494 K HN 0.389 nan 8.250 nan 0.000 0.481 495 R N 2.361 122.992 120.500 0.219 0.000 2.570 495 R HA 0.285 4.623 4.340 -0.003 0.000 0.277 495 R C 0.475 176.942 176.300 0.279 0.000 1.039 495 R CA 0.183 56.404 56.100 0.202 0.000 1.065 495 R CB -0.240 30.122 30.300 0.103 0.000 0.964 495 R HN 0.885 nan 8.270 nan 0.000 0.428 496 G N 0.150 109.078 108.800 0.214 0.000 2.351 496 G HA2 0.205 4.163 3.960 -0.003 0.000 0.279 496 G HA3 0.205 4.163 3.960 -0.003 0.000 0.279 496 G C -1.694 173.119 174.900 -0.144 0.000 1.297 496 G CA -0.544 44.562 45.100 0.010 0.000 0.886 496 G HN 0.414 nan 8.290 nan 0.000 0.493 497 V N 0.271 119.883 119.914 -0.503 0.000 2.513 497 V HA 0.770 4.888 4.120 -0.003 0.000 0.299 497 V C -0.942 174.795 176.094 -0.594 0.000 1.035 497 V CA -0.595 61.496 62.300 -0.348 0.000 0.889 497 V CB 0.996 32.659 31.823 -0.267 0.000 0.988 497 V HN 0.657 nan 8.190 nan 0.000 0.440 498 Y N 2.916 123.180 120.300 -0.060 0.000 2.545 498 Y HA 0.663 5.211 4.550 -0.004 0.000 0.348 498 Y C -0.377 175.541 175.900 0.029 0.000 1.002 498 Y CA -1.024 57.078 58.100 0.002 0.000 1.039 498 Y CB 2.063 40.590 38.460 0.110 0.000 1.271 498 Y HN 0.539 nan 8.280 nan 0.000 0.467 499 L N 4.289 125.634 121.223 0.203 0.000 2.276 499 L HA 0.748 5.086 4.340 -0.003 0.000 0.286 499 L C -0.657 176.290 176.870 0.127 0.000 1.061 499 L CA -0.597 54.338 54.840 0.157 0.000 0.807 499 L CB 0.573 42.715 42.059 0.138 0.000 1.177 499 L HN 0.461 nan 8.230 nan 0.000 0.429 500 V N 2.727 122.694 119.914 0.089 0.000 3.001 500 V HA 0.746 4.864 4.120 -0.003 0.000 0.314 500 V C -0.600 175.394 176.094 -0.167 0.000 1.099 500 V CA -1.114 61.163 62.300 -0.039 0.000 0.989 500 V CB 1.864 33.672 31.823 -0.026 0.000 1.040 500 V HN 0.797 nan 8.190 nan 0.000 0.434 501 R N 1.784 122.095 120.500 -0.316 0.000 2.246 501 R HA 0.682 5.020 4.340 -0.003 0.000 0.332 501 R C -1.148 174.977 176.300 -0.292 0.000 0.974 501 R CA -0.374 55.418 56.100 -0.515 0.000 0.837 501 R CB 0.972 30.924 30.300 -0.580 0.000 1.145 501 R HN 0.800 nan 8.270 nan 0.000 0.467 502 V N 4.724 124.490 119.914 -0.247 0.000 2.488 502 V HA 0.166 4.284 4.120 -0.003 0.000 0.277 502 V C -0.129 175.900 176.094 -0.109 0.000 1.046 502 V CA -0.508 61.690 62.300 -0.171 0.000 0.986 502 V CB 0.844 32.544 31.823 -0.205 0.000 0.989 502 V HN 0.689 nan 8.190 nan 0.000 0.475 503 H N 5.300 124.259 119.070 -0.186 0.000 2.690 503 H HA 0.531 5.085 4.556 -0.004 0.000 0.280 503 H C -0.416 174.829 175.328 -0.138 0.000 1.138 503 H CA -0.439 55.520 56.048 -0.148 0.000 1.241 503 H CB 0.302 29.991 29.762 -0.123 0.000 1.394 503 H HN 0.599 nan 8.280 nan 0.000 0.489 504 L N 5.979 127.018 121.223 -0.308 0.000 2.475 504 L HA 0.220 4.558 4.340 -0.003 0.000 0.253 504 L C -0.943 175.724 176.870 -0.337 0.000 1.198 504 L CA -1.934 52.729 54.840 -0.296 0.000 0.814 504 L CB 0.508 42.429 42.059 -0.230 0.000 1.134 504 L HN 0.520 nan 8.230 nan 0.000 0.478 505 P HA -0.156 nan 4.420 nan 0.000 0.215 505 P C 0.556 177.779 177.300 -0.128 0.000 1.157 505 P CA 1.284 64.295 63.100 -0.149 0.000 0.874 505 P CB 0.117 31.775 31.700 -0.070 0.000 0.790 506 D N -1.329 119.021 120.400 -0.083 0.000 2.120 506 D HA -0.059 4.579 4.640 -0.003 0.000 0.191 506 D C 1.681 177.941 176.300 -0.067 0.000 0.994 506 D CA 2.156 56.127 54.000 -0.047 0.000 0.838 506 D CB -0.871 39.923 40.800 -0.010 0.000 0.976 506 D HN 0.320 nan 8.370 nan 0.000 0.447 507 G N -1.093 107.654 108.800 -0.087 0.000 4.470 507 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.220 507 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.220 507 G C -0.147 174.751 174.900 -0.002 0.000 0.780 507 G CA -0.470 44.599 45.100 -0.051 0.000 0.977 507 G HN 0.256 nan 8.290 nan 0.000 0.749 508 K N 1.474 121.855 120.400 -0.033 0.000 2.298 508 K HA 0.486 4.804 4.320 -0.003 0.000 0.280 508 K C -0.430 176.171 176.600 0.002 0.000 1.032 508 K CA -0.185 56.105 56.287 0.005 0.000 0.958 508 K CB 0.434 32.946 32.500 0.021 0.000 0.978 508 K HN -0.147 nan 8.250 nan 0.000 0.472 509 K N 4.069 124.487 120.400 0.030 0.000 2.274 509 K HA 0.375 4.693 4.320 -0.003 0.000 0.262 509 K C -0.811 175.777 176.600 -0.021 0.000 0.961 509 K CA -0.754 55.533 56.287 0.000 0.000 0.833 509 K CB 1.767 34.264 32.500 -0.005 0.000 1.102 509 K HN 0.512 nan 8.250 nan 0.000 0.436 510 K N 2.606 122.958 120.400 -0.080 0.000 2.464 510 K HA 0.424 4.742 4.320 -0.003 0.000 0.253 510 K C -0.258 176.301 176.600 -0.069 0.000 0.933 510 K CA -0.736 55.544 56.287 -0.013 0.000 0.801 510 K CB 1.591 34.065 32.500 -0.043 0.000 1.271 510 K HN 0.317 nan 8.250 nan 0.000 0.430 511 F N 0.148 120.076 119.950 -0.037 0.000 2.399 511 F HA 0.504 5.028 4.527 -0.005 0.000 0.313 511 F C 1.392 177.163 175.800 -0.048 0.000 1.202 511 F CA 0.733 58.712 58.000 -0.035 0.000 1.192 511 F CB 1.221 40.214 39.000 -0.013 0.000 1.256 511 F HN 0.637 nan 8.300 nan 0.000 0.558 512 G N -0.536 108.363 108.800 0.165 0.000 2.608 512 G HA2 0.540 4.498 3.960 -0.003 0.000 0.291 512 G HA3 0.540 4.498 3.960 -0.003 0.000 0.291 512 G C -2.407 172.583 174.900 0.150 0.000 1.425 512 G CA -0.706 44.447 45.100 0.089 0.000 0.787 512 G HN 0.466 nan 8.290 nan 0.000 0.484 513 V N 1.153 121.180 119.914 0.187 0.000 2.407 513 V HA 0.632 4.750 4.120 -0.003 0.000 0.291 513 V C 0.072 176.274 176.094 0.181 0.000 1.018 513 V CA -0.499 61.916 62.300 0.192 0.000 0.842 513 V CB 1.345 33.302 31.823 0.223 0.000 0.996 513 V HN 0.880 nan 8.190 nan 0.000 0.426 514 M N 4.997 124.701 119.600 0.174 0.000 2.472 514 M HA 0.559 5.037 4.480 -0.003 0.000 0.331 514 M C -0.804 175.618 176.300 0.204 0.000 1.170 514 M CA -0.206 55.208 55.300 0.191 0.000 1.009 514 M CB 1.540 34.262 32.600 0.204 0.000 1.672 514 M HN 0.726 nan 8.290 nan 0.000 0.453 515 N N 3.342 122.144 118.700 0.169 0.000 2.314 515 N HA 0.462 5.200 4.740 -0.003 0.000 0.294 515 N C -2.133 173.431 175.510 0.090 0.000 1.029 515 N CA -0.400 52.727 53.050 0.128 0.000 0.845 515 N CB 2.123 40.656 38.487 0.076 0.000 1.321 515 N HN 0.570 nan 8.380 nan 0.000 0.481 516 V N 2.444 122.410 119.914 0.086 0.000 2.293 516 V HA 0.577 4.695 4.120 -0.003 0.000 0.275 516 V C 0.819 176.910 176.094 -0.004 0.000 1.021 516 V CA -0.604 61.650 62.300 -0.076 0.000 0.815 516 V CB 0.684 32.545 31.823 0.064 0.000 1.025 516 V HN 0.737 nan 8.190 nan 0.000 0.448 517 G N 1.933 110.737 108.800 0.007 0.000 2.788 517 G HA2 0.853 4.811 3.960 -0.003 0.000 0.293 517 G HA3 0.853 4.811 3.960 -0.003 0.000 0.293 517 G C -1.047 173.976 174.900 0.204 0.000 1.305 517 G CA -0.851 44.277 45.100 0.046 0.000 1.005 517 G HN 0.433 nan 8.290 nan 0.000 0.496 528 V N 0.456 120.361 119.914 -0.014 0.000 3.061 528 V HA -0.018 4.100 4.120 -0.003 0.000 0.306 528 V C 0.561 176.642 176.094 -0.022 0.000 1.118 528 V CA 0.456 62.753 62.300 -0.005 0.000 1.231 528 V CB 0.590 32.424 31.823 0.018 0.000 0.956 528 V HN 0.644 nan 8.190 nan 0.000 0.499 529 K N 2.745 123.122 120.400 -0.037 0.000 2.323 529 K HA 0.466 4.784 4.320 -0.003 0.000 0.259 529 K C -1.683 174.871 176.600 -0.077 0.000 0.947 529 K CA -0.582 55.725 56.287 0.034 0.000 0.819 529 K CB 1.088 33.689 32.500 0.168 0.000 1.109 529 K HN 0.596 nan 8.250 nan 0.000 0.429 530 Y N 2.103 122.456 120.300 0.088 0.000 2.335 530 Y HA 0.275 4.823 4.550 -0.004 0.000 0.338 530 Y C -0.231 175.715 175.900 0.078 0.000 0.977 530 Y CA -0.559 57.591 58.100 0.084 0.000 1.114 530 Y CB 1.759 40.243 38.460 0.040 0.000 1.182 530 Y HN 0.466 nan 8.280 nan 0.000 0.463 531 E N 2.217 122.530 120.200 0.189 0.000 2.248 531 E HA 0.590 4.938 4.350 -0.003 0.000 0.267 531 E C -1.587 175.101 176.600 0.147 0.000 0.877 531 E CA -1.079 55.411 56.400 0.150 0.000 0.759 531 E CB 3.239 33.018 29.700 0.132 0.000 1.182 531 E HN 0.323 nan 8.360 nan 0.000 0.418 532 V N 3.943 123.929 119.914 0.120 0.000 2.525 532 V HA 0.300 4.418 4.120 -0.003 0.000 0.299 532 V C -1.774 174.396 176.094 0.126 0.000 1.034 532 V CA -0.650 61.718 62.300 0.112 0.000 0.863 532 V CB 1.105 32.956 31.823 0.047 0.000 0.999 532 V HN 0.731 nan 8.190 nan 0.000 0.423 533 Y N 7.780 128.120 120.300 0.065 0.000 2.535 533 Y HA 0.563 5.111 4.550 -0.003 0.000 0.349 533 Y C 0.120 176.071 175.900 0.085 0.000 0.992 533 Y CA -0.850 57.302 58.100 0.086 0.000 1.248 533 Y CB 0.467 38.979 38.460 0.087 0.000 1.124 533 Y HN 0.606 nan 8.280 nan 0.000 0.520 534 I N 7.260 127.594 120.570 -0.394 0.000 2.471 534 I HA 0.053 4.221 4.170 -0.003 0.000 0.286 534 I C -0.454 175.391 176.117 -0.454 0.000 1.079 534 I CA -0.425 60.675 61.300 -0.334 0.000 1.398 534 I CB 0.423 38.244 38.000 -0.300 0.000 1.403 534 I HN 0.425 nan 8.210 nan 0.000 0.530 535 L N 6.069 127.160 121.223 -0.220 0.000 2.417 535 L HA 0.154 4.492 4.340 -0.003 0.000 0.268 535 L C 0.371 177.264 176.870 0.039 0.000 1.158 535 L CA 0.303 55.095 54.840 -0.080 0.000 0.819 535 L CB -0.022 42.081 42.059 0.074 0.000 1.112 535 L HN 0.543 nan 8.230 nan 0.000 0.458 536 D N 1.942 122.379 120.400 0.061 0.000 2.704 536 D HA -0.307 4.331 4.640 -0.003 0.000 0.232 536 D C -0.802 175.585 176.300 0.146 0.000 1.183 536 D CA 1.096 55.147 54.000 0.085 0.000 0.647 536 D CB -1.044 39.806 40.800 0.085 0.000 1.013 536 D HN 0.301 nan 8.370 nan 0.000 0.415 537 F N -0.345 119.568 119.950 -0.062 0.000 2.628 537 F HA 0.473 4.999 4.527 -0.001 0.000 0.309 537 F C -1.375 174.391 175.800 -0.056 0.000 1.108 537 F CA -0.625 57.342 58.000 -0.056 0.000 0.971 537 F CB 1.753 40.710 39.000 -0.071 0.000 1.279 537 F HN -0.200 nan 8.300 nan 0.000 0.441 538 E N 3.401 122.968 120.200 -1.055 0.000 2.304 538 E HA 0.635 4.983 4.350 -0.003 0.000 0.277 538 E C -0.815 175.237 176.600 -0.913 0.000 0.898 538 E CA -0.866 55.082 56.400 -0.754 0.000 0.764 538 E CB 2.187 31.684 29.700 -0.338 0.000 1.216 538 E HN 1.111 nan 8.360 nan 0.000 0.419 539 G N 2.392 110.876 108.800 -0.527 0.000 2.352 539 G HA2 0.081 4.039 3.960 -0.003 0.000 0.302 539 G HA3 0.081 4.039 3.960 -0.003 0.000 0.302 539 G C -1.858 173.064 174.900 0.037 0.000 1.370 539 G CA -0.823 44.127 45.100 -0.250 0.000 0.918 539 G HN 0.538 nan 8.290 nan 0.000 0.610 540 D N -0.610 119.856 120.400 0.110 0.000 2.185 540 D HA 0.526 5.164 4.640 -0.003 0.000 0.247 540 D C 0.454 176.902 176.300 0.246 0.000 1.027 540 D CA -0.711 53.428 54.000 0.231 0.000 0.861 540 D CB 2.152 43.083 40.800 0.218 0.000 1.202 540 D HN 0.385 nan 8.370 nan 0.000 0.453 541 L N 0.937 122.309 121.223 0.247 0.000 3.122 541 L HA 0.165 4.503 4.340 -0.003 0.000 0.274 541 L C -0.313 176.615 176.870 0.097 0.000 1.222 541 L CA -0.673 54.251 54.840 0.139 0.000 1.028 541 L CB -0.106 41.990 42.059 0.061 0.000 1.386 541 L HN 0.299 nan 8.230 nan 0.000 0.578 542 Y N 1.262 121.586 120.300 0.041 0.000 2.729 542 Y HA 0.236 4.783 4.550 -0.004 0.000 0.331 542 Y C 1.630 177.546 175.900 0.026 0.000 1.208 542 Y CA 1.317 59.434 58.100 0.028 0.000 1.521 542 Y CB 0.266 38.733 38.460 0.012 0.000 1.233 542 Y HN 0.307 nan 8.280 nan 0.000 0.539 543 G N 2.023 110.897 108.800 0.123 0.000 2.199 543 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.254 543 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.254 543 G C 0.108 175.038 174.900 0.049 0.000 0.982 543 G CA -0.167 44.986 45.100 0.089 0.000 0.632 543 G HN 0.546 nan 8.290 nan 0.000 0.529 544 Q N 0.101 119.922 119.800 0.034 0.000 2.226 544 Q HA 0.576 4.914 4.340 -0.003 0.000 0.256 544 Q C 0.365 176.352 176.000 -0.022 0.000 0.962 544 Q CA -0.807 55.000 55.803 0.007 0.000 0.887 544 Q CB 1.215 29.959 28.738 0.009 0.000 1.282 544 Q HN 0.396 nan 8.270 nan 0.000 0.449 545 R N 1.174 121.652 120.500 -0.035 0.000 2.490 545 R HA 0.499 4.837 4.340 -0.003 0.000 0.278 545 R C -0.503 175.748 176.300 -0.082 0.000 1.069 545 R CA -0.235 55.834 56.100 -0.051 0.000 1.080 545 R CB 0.586 30.860 30.300 -0.044 0.000 1.030 545 R HN 0.426 nan 8.270 nan 0.000 0.491 546 L N 2.298 123.470 121.223 -0.085 0.000 2.408 546 L HA 0.446 4.783 4.340 -0.003 0.000 0.268 546 L C -0.642 176.177 176.870 -0.084 0.000 0.986 546 L CA -0.818 53.959 54.840 -0.104 0.000 0.820 546 L CB 2.366 44.355 42.059 -0.117 0.000 1.303 546 L HN 0.456 nan 8.230 nan 0.000 0.411 547 K N 4.688 125.057 120.400 -0.053 0.000 2.394 547 K HA 0.606 4.924 4.320 -0.003 0.000 0.260 547 K C -1.287 175.272 176.600 -0.068 0.000 0.967 547 K CA -0.409 55.854 56.287 -0.040 0.000 0.855 547 K CB 1.833 34.369 32.500 0.059 0.000 1.101 547 K HN 0.414 nan 8.250 nan 0.000 0.433 548 L N 3.100 124.242 121.223 -0.134 0.000 2.280 548 L HA 0.352 4.690 4.340 -0.003 0.000 0.287 548 L C -0.071 176.692 176.870 -0.179 0.000 1.023 548 L CA -0.728 54.022 54.840 -0.149 0.000 0.819 548 L CB 1.213 43.188 42.059 -0.139 0.000 1.212 548 L HN 0.495 nan 8.230 nan 0.000 0.420 549 E N 2.723 122.823 120.200 -0.166 0.000 2.257 549 E HA 0.171 4.519 4.350 -0.003 0.000 0.278 549 E C -0.671 175.824 176.600 -0.175 0.000 1.049 549 E CA -0.403 55.910 56.400 -0.145 0.000 0.876 549 E CB 1.737 31.344 29.700 -0.155 0.000 1.035 549 E HN 0.296 nan 8.360 nan 0.000 0.419 550 V N 6.481 126.337 119.914 -0.097 0.000 2.338 550 V HA 0.001 4.119 4.120 -0.003 0.000 0.255 550 V C 1.242 177.329 176.094 -0.012 0.000 1.082 550 V CA 0.156 62.439 62.300 -0.029 0.000 0.951 550 V CB -0.003 31.828 31.823 0.014 0.000 1.102 550 V HN 0.737 nan 8.190 nan 0.000 0.489 551 L N 3.266 124.405 121.223 -0.140 0.000 2.049 551 L HA 0.130 4.468 4.340 -0.003 0.000 0.203 551 L C 0.749 177.666 176.870 0.078 0.000 1.074 551 L CA 1.250 55.933 54.840 -0.261 0.000 0.749 551 L CB -0.114 41.770 42.059 -0.292 0.000 0.907 551 L HN 0.517 nan 8.230 nan 0.000 0.439 552 K N -0.950 119.567 120.400 0.195 0.000 2.546 552 K HA 0.287 4.605 4.320 -0.003 0.000 0.264 552 K C -1.527 175.272 176.600 0.332 0.000 0.937 552 K CA -0.649 55.794 56.287 0.260 0.000 0.833 552 K CB 2.331 34.929 32.500 0.163 0.000 1.378 552 K HN -0.257 nan 8.250 nan 0.000 0.432 553 F N 3.526 123.573 119.950 0.162 0.000 2.420 553 F HA 0.239 4.765 4.527 -0.003 0.000 0.352 553 F C 0.842 176.579 175.800 -0.104 0.000 1.108 553 F CA -0.028 57.916 58.000 -0.093 0.000 1.162 553 F CB 0.582 39.545 39.000 -0.062 0.000 1.118 553 F HN 0.552 nan 8.300 nan 0.000 0.510 554 M N 4.862 124.076 119.600 -0.643 0.000 2.369 554 M HA 0.173 4.651 4.480 -0.003 0.000 0.254 554 M C 0.123 176.119 176.300 -0.508 0.000 1.136 554 M CA 0.848 55.909 55.300 -0.399 0.000 1.190 554 M CB 0.167 32.599 32.600 -0.279 0.000 1.289 554 M HN 0.554 nan 8.290 nan 0.000 0.468 555 R N -0.115 119.891 120.500 -0.824 0.000 2.739 555 R HA 0.379 4.717 4.340 -0.003 0.000 0.271 555 R C -1.689 174.264 176.300 -0.578 0.000 1.010 555 R CA -0.948 54.843 56.100 -0.514 0.000 0.897 555 R CB 1.174 31.335 30.300 -0.231 0.000 1.236 555 R HN -0.060 nan 8.270 nan 0.000 0.466 556 D N 1.877 122.234 120.400 -0.072 0.000 2.414 556 D HA -0.044 4.594 4.640 -0.003 0.000 0.242 556 D C -0.177 176.108 176.300 -0.025 0.000 1.129 556 D CA 0.294 54.367 54.000 0.122 0.000 0.885 556 D CB 1.052 41.941 40.800 0.149 0.000 1.198 556 D HN 0.455 nan 8.370 nan 0.000 0.437 557 E N 2.145 122.347 120.200 0.004 0.000 2.437 557 E HA -0.062 4.286 4.350 -0.003 0.000 0.263 557 E C -0.673 175.879 176.600 -0.081 0.000 1.030 557 E CA 0.379 56.763 56.400 -0.027 0.000 0.934 557 E CB 0.838 30.537 29.700 -0.002 0.000 0.943 557 E HN 0.360 nan 8.360 nan 0.000 0.444 558 K N 2.625 122.935 120.400 -0.151 0.000 2.395 558 K HA 0.281 4.599 4.320 -0.003 0.000 0.247 558 K C -0.919 175.408 176.600 -0.456 0.000 0.973 558 K CA -0.883 55.186 56.287 -0.363 0.000 0.828 558 K CB 1.444 33.575 32.500 -0.616 0.000 1.272 558 K HN 0.173 nan 8.250 nan 0.000 0.439 559 K N 2.738 122.864 120.400 -0.457 0.000 2.211 559 K HA 0.318 4.636 4.320 -0.003 0.000 0.275 559 K C -1.386 174.946 176.600 -0.448 0.000 1.024 559 K CA -0.282 55.816 56.287 -0.315 0.000 0.887 559 K CB 0.330 32.722 32.500 -0.180 0.000 1.084 559 K HN 0.440 nan 8.250 nan 0.000 0.463 560 F N 2.498 122.411 119.950 -0.062 0.000 2.469 560 F HA 0.196 4.722 4.527 -0.003 0.000 0.332 560 F C 1.320 177.091 175.800 -0.049 0.000 1.103 560 F CA -0.624 57.343 58.000 -0.055 0.000 0.979 560 F CB 1.662 40.625 39.000 -0.062 0.000 1.137 560 F HN 0.496 nan 8.300 nan 0.000 0.463 561 D N 0.016 120.499 120.400 0.138 0.000 2.368 561 D HA 0.059 4.697 4.640 -0.003 0.000 0.218 561 D C -0.074 176.262 176.300 0.061 0.000 1.112 561 D CA 0.183 54.222 54.000 0.066 0.000 0.834 561 D CB 0.868 41.686 40.800 0.029 0.000 0.953 561 D HN 0.261 nan 8.370 nan 0.000 0.505 562 S N 0.312 116.062 115.700 0.083 0.000 2.706 562 S HA 0.200 4.668 4.470 -0.003 0.000 0.270 562 S C 0.478 175.066 174.600 -0.019 0.000 1.163 562 S CA -0.715 57.501 58.200 0.028 0.000 1.042 562 S CB 0.741 63.955 63.200 0.024 0.000 1.079 562 S HN -0.020 nan 8.310 nan 0.000 0.474 563 I N 4.346 124.893 120.570 -0.038 0.000 2.358 563 I HA -0.150 4.018 4.170 -0.003 0.000 0.257 563 I C 1.927 177.958 176.117 -0.143 0.000 1.123 563 I CA 2.240 63.490 61.300 -0.084 0.000 1.393 563 I CB -0.014 37.950 38.000 -0.060 0.000 1.073 563 I HN 0.844 nan 8.210 nan 0.000 0.437 564 E N 0.794 120.922 120.200 -0.119 0.000 2.051 564 E HA -0.182 4.166 4.350 -0.003 0.000 0.189 564 E C 2.042 178.517 176.600 -0.208 0.000 0.979 564 E CA 1.585 57.900 56.400 -0.142 0.000 0.803 564 E CB -0.320 29.326 29.700 -0.089 0.000 0.761 564 E HN 0.614 nan 8.360 nan 0.000 0.451 565 E N 0.016 120.107 120.200 -0.182 0.000 2.187 565 E HA -0.231 4.117 4.350 -0.003 0.000 0.199 565 E C 1.970 178.163 176.600 -0.679 0.000 1.004 565 E CA 1.105 57.370 56.400 -0.226 0.000 0.813 565 E CB -0.235 29.490 29.700 0.042 0.000 0.736 565 E HN 0.222 nan 8.360 nan 0.000 0.468 566 L N 1.576 122.280 121.223 -0.865 0.000 1.988 566 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 566 L C 2.167 178.678 176.870 -0.599 0.000 1.071 566 L CA 1.908 56.101 54.840 -1.078 0.000 0.744 566 L CB -0.417 41.243 42.059 -0.665 0.000 0.893 566 L HN -0.162 nan 8.230 nan 0.000 0.433 567 K N 0.345 120.494 120.400 -0.418 0.000 2.211 567 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 567 K C 1.873 178.284 176.600 -0.315 0.000 1.047 567 K CA 1.543 57.614 56.287 -0.360 0.000 0.935 567 K CB -0.653 31.656 32.500 -0.320 0.000 0.728 567 K HN 0.483 nan 8.250 nan 0.000 0.452 568 A N 0.524 123.173 122.820 -0.285 0.000 1.858 568 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 568 A C 2.419 179.888 177.584 -0.191 0.000 1.190 568 A CA 2.063 53.980 52.037 -0.200 0.000 0.617 568 A CB -1.189 17.719 19.000 -0.153 0.000 0.827 568 A HN 0.409 nan 8.150 nan 0.000 0.443 569 A N -0.080 122.596 122.820 -0.240 0.000 1.877 569 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 569 A C 2.143 179.625 177.584 -0.169 0.000 1.186 569 A CA 1.531 53.474 52.037 -0.157 0.000 0.620 569 A CB -0.677 18.255 19.000 -0.114 0.000 0.822 569 A HN 0.495 nan 8.150 nan 0.000 0.443 570 I N -0.213 120.210 120.570 -0.246 0.000 2.163 570 I HA -0.276 3.892 4.170 -0.003 0.000 0.243 570 I C 2.338 178.309 176.117 -0.243 0.000 1.085 570 I CA 1.887 63.039 61.300 -0.247 0.000 1.347 570 I CB -0.447 37.357 38.000 -0.327 0.000 1.044 570 I HN 0.345 nan 8.210 nan 0.000 0.408 571 D N 0.627 120.879 120.400 -0.245 0.000 2.123 571 D HA -0.215 4.423 4.640 -0.003 0.000 0.196 571 D C 2.185 178.418 176.300 -0.113 0.000 0.992 571 D CA 1.567 55.456 54.000 -0.185 0.000 0.833 571 D CB -0.006 40.697 40.800 -0.161 0.000 0.954 571 D HN 0.333 nan 8.370 nan 0.000 0.455 572 Q N 0.010 119.748 119.800 -0.103 0.000 1.975 572 Q HA -0.160 4.178 4.340 -0.003 0.000 0.205 572 Q C 1.905 177.873 176.000 -0.054 0.000 0.990 572 Q CA 1.822 57.587 55.803 -0.065 0.000 0.845 572 Q CB -0.095 28.611 28.738 -0.054 0.000 0.913 572 Q HN 0.356 nan 8.270 nan 0.000 0.420 573 D N -0.111 120.249 120.400 -0.066 0.000 2.154 573 D HA -0.212 4.426 4.640 -0.003 0.000 0.190 573 D C 1.967 178.260 176.300 -0.011 0.000 1.003 573 D CA 1.918 55.889 54.000 -0.047 0.000 0.849 573 D CB -0.723 40.043 40.800 -0.056 0.000 0.942 573 D HN 0.324 nan 8.370 nan 0.000 0.446 574 V N 0.115 120.025 119.914 -0.006 0.000 2.490 574 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 574 V C 2.211 178.331 176.094 0.043 0.000 1.061 574 V CA 2.172 64.514 62.300 0.070 0.000 1.064 574 V CB -0.507 31.387 31.823 0.119 0.000 0.670 574 V HN 0.081 nan 8.190 nan 0.000 0.461 575 K N 0.425 120.830 120.400 0.008 0.000 2.002 575 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 575 K C 2.506 179.104 176.600 -0.003 0.000 1.048 575 K CA 1.859 58.148 56.287 0.003 0.000 0.930 575 K CB -0.484 32.010 32.500 -0.009 0.000 0.714 575 K HN 0.546 nan 8.250 nan 0.000 0.438 576 S N -0.226 115.467 115.700 -0.010 0.000 2.402 576 S HA -0.083 4.385 4.470 -0.003 0.000 0.229 576 S C 1.866 176.459 174.600 -0.012 0.000 1.021 576 S CA 1.077 59.269 58.200 -0.014 0.000 0.974 576 S CB -0.291 62.895 63.200 -0.022 0.000 0.800 576 S HN 0.468 nan 8.310 nan 0.000 0.484 577 A N 2.175 124.996 122.820 0.002 0.000 1.865 577 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 577 A C 2.219 179.782 177.584 -0.035 0.000 1.191 577 A CA 1.544 53.587 52.037 0.009 0.000 0.623 577 A CB -0.732 18.305 19.000 0.060 0.000 0.826 577 A HN 0.621 nan 8.150 nan 0.000 0.444 578 R N -0.251 120.233 120.500 -0.026 0.000 2.127 578 R HA -0.126 4.212 4.340 -0.003 0.000 0.238 578 R C 1.793 178.050 176.300 -0.071 0.000 1.134 578 R CA 1.375 57.441 56.100 -0.058 0.000 0.975 578 R CB -0.410 29.879 30.300 -0.017 0.000 0.865 578 R HN 0.588 nan 8.270 nan 0.000 0.447 579 N N 0.636 119.309 118.700 -0.046 0.000 2.135 579 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 579 N C 1.837 177.315 175.510 -0.053 0.000 1.027 579 N CA 1.350 54.377 53.050 -0.039 0.000 0.849 579 N CB -0.128 38.346 38.487 -0.022 0.000 1.002 579 N HN 0.231 nan 8.380 nan 0.000 0.425 580 M N 0.612 120.181 119.600 -0.053 0.000 2.175 580 M HA -0.025 4.453 4.480 -0.003 0.000 0.264 580 M C 2.056 178.293 176.300 -0.105 0.000 1.063 580 M CA 1.130 56.401 55.300 -0.049 0.000 1.119 580 M CB -0.256 32.333 32.600 -0.019 0.000 1.377 580 M HN 0.040 nan 8.290 nan 0.000 0.415 581 I N 0.142 120.591 120.570 -0.201 0.000 2.226 581 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 581 I C 1.969 177.921 176.117 -0.274 0.000 1.100 581 I CA 1.461 62.510 61.300 -0.419 0.000 1.374 581 I CB -0.472 37.135 38.000 -0.655 0.000 1.057 581 I HN 0.304 nan 8.210 nan 0.000 0.413 582 D N 0.862 121.163 120.400 -0.165 0.000 2.097 582 D HA -0.208 4.430 4.640 -0.003 0.000 0.197 582 D C 1.801 178.059 176.300 -0.070 0.000 0.984 582 D CA 1.271 55.214 54.000 -0.096 0.000 0.826 582 D CB 0.088 40.855 40.800 -0.054 0.000 0.973 582 D HN 0.161 nan 8.370 nan 0.000 0.460 583 D N 0.032 120.396 120.400 -0.060 0.000 2.116 583 D HA -0.171 4.467 4.640 -0.003 0.000 0.193 583 D C 2.254 178.521 176.300 -0.055 0.000 0.998 583 D CA 0.782 54.758 54.000 -0.040 0.000 0.836 583 D CB -0.305 40.481 40.800 -0.024 0.000 0.951 583 D HN 0.377 nan 8.370 nan 0.000 0.449 584 I N 0.749 121.284 120.570 -0.057 0.000 2.163 584 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 584 I C 2.477 178.543 176.117 -0.086 0.000 1.085 584 I CA 0.881 62.157 61.300 -0.040 0.000 1.347 584 I CB -0.220 37.784 38.000 0.007 0.000 1.044 584 I HN -0.006 nan 8.210 nan 0.000 0.408 585 I N 0.684 121.193 120.570 -0.102 0.000 2.252 585 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 585 I C 1.966 177.907 176.117 -0.293 0.000 1.102 585 I CA 1.243 62.463 61.300 -0.133 0.000 1.385 585 I CB -0.481 37.486 38.000 -0.056 0.000 1.064 585 I HN 0.309 nan 8.210 nan 0.000 0.414 586 N N 0.533 119.121 118.700 -0.186 0.000 2.457 586 N HA -0.087 4.651 4.740 -0.003 0.000 0.180 586 N C 1.976 177.289 175.510 -0.329 0.000 1.050 586 N CA 1.314 54.250 53.050 -0.190 0.000 0.906 586 N CB -0.095 38.430 38.487 0.064 0.000 0.968 586 N HN 0.375 nan 8.380 nan 0.000 0.445 587 S N 0.659 116.206 115.700 -0.255 0.000 2.423 587 S HA -0.035 4.433 4.470 -0.003 0.000 0.231 587 S C 1.542 175.977 174.600 -0.274 0.000 1.014 587 S CA 0.764 58.856 58.200 -0.180 0.000 0.965 587 S CB -0.084 63.057 63.200 -0.099 0.000 0.785 587 S HN -0.047 nan 8.310 nan 0.000 0.495 588 K N 1.607 121.696 120.400 -0.518 0.000 2.585 588 K HA 0.230 4.548 4.320 -0.003 0.000 0.194 588 K C -0.139 176.218 176.600 -0.405 0.000 1.037 588 K CA 0.173 56.170 56.287 -0.483 0.000 0.964 588 K CB -0.632 31.563 32.500 -0.509 0.000 0.787 588 K HN 0.743 nan 8.250 nan 0.000 0.488 589 F N 0.000 119.960 119.950 0.016 0.000 2.286 589 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 589 F CA 0.000 58.008 58.000 0.013 0.000 1.383 589 F CB 0.000 39.007 39.000 0.011 0.000 1.145 589 F HN 0.000 nan 8.300 nan 0.000 0.574