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 3en6_1_B DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQX XFGEVWMGTW NGTTRVAIKT LXXXXXXXXX DATA SEQUENCE XXXXAQVMKK LRHEKLVQLY AVVSXXXIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.636 176.600 0.060 0.000 0.988 257 K CA 0.000 56.314 56.287 0.045 0.000 0.838 257 K CB 0.000 32.522 32.500 0.037 0.000 1.064 258 D N -0.448 120.008 120.400 0.092 0.000 2.525 258 D HA 0.683 5.322 4.640 -0.002 0.000 0.249 258 D C 1.180 177.539 176.300 0.098 0.000 1.072 258 D CA 0.193 54.256 54.000 0.106 0.000 1.067 258 D CB 1.447 42.343 40.800 0.161 0.000 1.282 258 D HN 0.861 nan 8.370 nan 0.000 0.587 259 A N -0.803 122.040 122.820 0.038 0.000 2.225 259 A HA -0.037 4.282 4.320 -0.002 0.000 0.215 259 A C 1.427 178.952 177.584 -0.098 0.000 1.164 259 A CA 0.514 52.518 52.037 -0.055 0.000 0.710 259 A CB -1.141 17.776 19.000 -0.138 0.000 0.780 259 A HN 0.642 nan 8.150 nan 0.000 0.473 260 W N -0.064 121.262 121.300 0.043 0.000 2.678 260 W HA 0.162 4.822 4.660 -0.001 0.000 0.256 260 W C 0.897 177.437 176.519 0.036 0.000 1.280 260 W CA 0.334 57.705 57.345 0.044 0.000 1.345 260 W CB 0.129 29.602 29.460 0.023 0.000 1.118 260 W HN 0.246 nan 8.180 nan 0.000 0.629 261 E N 1.167 121.500 120.200 0.222 0.000 2.376 261 E HA 0.320 4.669 4.350 -0.002 0.000 0.266 261 E C 0.037 176.715 176.600 0.129 0.000 1.009 261 E CA 0.276 56.760 56.400 0.140 0.000 0.902 261 E CB 0.228 29.985 29.700 0.093 0.000 0.972 261 E HN 0.060 nan 8.360 nan 0.000 0.439 262 I N 3.080 123.717 120.570 0.113 0.000 3.108 262 I HA 0.710 4.879 4.170 -0.002 0.000 0.312 262 I C -2.320 173.854 176.117 0.094 0.000 1.095 262 I CA -2.435 58.949 61.300 0.140 0.000 1.000 262 I CB 1.582 39.698 38.000 0.194 0.000 1.229 262 I HN 0.551 nan 8.210 nan 0.000 0.454 263 P HA 0.529 nan 4.420 nan 0.000 0.282 263 P C 0.309 177.652 177.300 0.071 0.000 1.249 263 P CA -0.517 62.625 63.100 0.069 0.000 0.806 263 P CB 1.023 32.765 31.700 0.070 0.000 0.984 264 R N 1.698 122.215 120.500 0.030 0.000 2.103 264 R HA -0.217 4.122 4.340 -0.002 0.000 0.242 264 R C 2.244 178.593 176.300 0.081 0.000 1.142 264 R CA 2.301 58.428 56.100 0.046 0.000 0.960 264 R CB -1.146 29.139 30.300 -0.025 0.000 0.858 264 R HN 0.679 nan 8.270 nan 0.000 0.439 265 E N 1.088 121.324 120.200 0.060 0.000 2.187 265 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 265 E C 1.751 178.407 176.600 0.094 0.000 1.004 265 E CA 1.758 58.196 56.400 0.062 0.000 0.813 265 E CB -0.710 29.017 29.700 0.046 0.000 0.736 265 E HN 0.623 nan 8.360 nan 0.000 0.468 266 S N -1.712 114.072 115.700 0.139 0.000 2.607 266 S HA 0.460 4.930 4.470 -0.002 0.000 0.224 266 S C 0.949 175.710 174.600 0.268 0.000 0.969 266 S CA 0.480 58.811 58.200 0.219 0.000 0.927 266 S CB -0.780 62.613 63.200 0.321 0.000 0.772 266 S HN 1.187 nan 8.310 nan 0.000 0.533 267 L N 0.588 121.911 121.223 0.166 0.000 2.309 267 L HA 0.971 5.311 4.340 -0.002 0.000 0.282 267 L C 0.324 177.235 176.870 0.069 0.000 1.036 267 L CA -0.851 54.059 54.840 0.118 0.000 0.806 267 L CB -0.125 41.968 42.059 0.057 0.000 1.220 267 L HN 0.536 nan 8.230 nan 0.000 0.429 268 R N 3.497 124.032 120.500 0.059 0.000 2.310 268 R HA 0.709 5.048 4.340 -0.002 0.000 0.316 268 R C -0.865 175.432 176.300 -0.005 0.000 1.004 268 R CA -0.564 55.549 56.100 0.021 0.000 0.900 268 R CB 0.573 30.898 30.300 0.041 0.000 1.152 268 R HN 0.859 nan 8.270 nan 0.000 0.513 269 L N 2.100 123.265 121.223 -0.097 0.000 2.360 269 L HA 0.292 4.631 4.340 -0.002 0.000 0.276 269 L C 0.981 177.900 176.870 0.082 0.000 1.121 269 L CA 0.615 55.381 54.840 -0.124 0.000 0.845 269 L CB 1.408 43.084 42.059 -0.639 0.000 1.143 269 L HN 0.879 nan 8.230 nan 0.000 0.452 270 E N 1.492 121.908 120.200 0.359 0.000 2.629 270 E HA 0.224 4.573 4.350 -0.002 0.000 0.197 270 E C -0.733 176.093 176.600 0.376 0.000 0.955 270 E CA -0.006 56.581 56.400 0.312 0.000 1.191 270 E CB 0.700 30.480 29.700 0.134 0.000 1.175 270 E HN 0.285 nan 8.360 nan 0.000 0.501 271 V N 2.539 122.578 119.914 0.209 0.000 2.448 271 V HA 0.252 4.371 4.120 -0.002 0.000 0.295 271 V C -0.433 175.306 176.094 -0.591 0.000 1.025 271 V CA -0.981 61.241 62.300 -0.131 0.000 0.859 271 V CB 1.460 33.229 31.823 -0.091 0.000 0.988 271 V HN 0.070 nan 8.190 nan 0.000 0.431 272 K N 3.772 123.473 120.400 -1.165 0.000 2.368 272 K HA 0.345 4.664 4.320 -0.002 0.000 0.282 272 K C 0.239 176.457 176.600 -0.636 0.000 1.035 272 K CA 0.314 55.735 56.287 -1.443 0.000 0.973 272 K CB 0.535 32.369 32.500 -1.110 0.000 0.957 272 K HN 0.653 nan 8.250 nan 0.000 0.474 273 L N 2.188 123.122 121.223 -0.481 0.000 2.577 273 L HA 0.385 4.724 4.340 -0.002 0.000 0.225 273 L C 0.931 177.706 176.870 -0.157 0.000 1.053 273 L CA 0.098 54.810 54.840 -0.215 0.000 0.866 273 L CB 0.753 42.755 42.059 -0.095 0.000 1.132 273 L HN 0.826 nan 8.230 nan 0.000 0.486 274 G N -0.917 107.781 108.800 -0.170 0.000 2.692 274 G HA2 0.657 4.616 3.960 -0.002 0.000 0.291 274 G HA3 0.657 4.616 3.960 -0.002 0.000 0.291 274 G C -1.545 173.307 174.900 -0.080 0.000 1.423 274 G CA 0.470 45.512 45.100 -0.098 0.000 0.843 274 G HN 0.034 nan 8.290 nan 0.000 0.486 279 G N -0.932 107.895 108.800 0.046 0.000 2.398 279 G HA2 0.711 4.670 3.960 -0.002 0.000 0.251 279 G HA3 0.711 4.670 3.960 -0.002 0.000 0.251 279 G C -0.899 174.053 174.900 0.086 0.000 1.277 279 G CA 1.262 46.407 45.100 0.074 0.000 0.927 279 G HN 2.087 nan 8.290 nan 0.000 0.477 280 E N -1.626 118.654 120.200 0.133 0.000 2.378 280 E HA 0.806 5.155 4.350 -0.002 0.000 0.265 280 E C -1.125 175.571 176.600 0.160 0.000 0.932 280 E CA -0.428 56.066 56.400 0.157 0.000 0.795 280 E CB 2.240 32.131 29.700 0.319 0.000 1.296 280 E HN 1.507 nan 8.360 nan 0.000 0.438 281 V N 0.927 120.889 119.914 0.081 0.000 2.443 281 V HA 0.560 4.679 4.120 -0.002 0.000 0.293 281 V C -1.414 174.693 176.094 0.022 0.000 1.021 281 V CA -0.827 61.521 62.300 0.081 0.000 0.848 281 V CB 0.822 32.655 31.823 0.016 0.000 0.998 281 V HN 0.818 nan 8.190 nan 0.000 0.424 282 W N 4.029 125.288 121.300 -0.068 0.000 2.606 282 W HA 0.655 5.315 4.660 -0.000 0.000 0.332 282 W C 0.230 176.729 176.519 -0.033 0.000 1.052 282 W CA -0.723 56.584 57.345 -0.063 0.000 1.223 282 W CB 1.697 31.084 29.460 -0.122 0.000 1.383 282 W HN 0.332 nan 8.180 nan 0.000 0.524 283 M N 2.781 122.473 119.600 0.153 0.000 2.235 283 M HA 0.585 5.064 4.480 -0.002 0.000 0.351 283 M C 0.297 176.659 176.300 0.102 0.000 1.178 283 M CA 0.537 55.877 55.300 0.068 0.000 1.143 283 M CB 0.439 32.987 32.600 -0.086 0.000 1.530 283 M HN 0.663 nan 8.290 nan 0.000 0.461 284 G N 2.008 110.826 108.800 0.031 0.000 2.606 284 G HA2 0.498 4.457 3.960 -0.002 0.000 0.300 284 G HA3 0.498 4.457 3.960 -0.002 0.000 0.300 284 G C -1.788 173.141 174.900 0.048 0.000 1.360 284 G CA -0.403 44.727 45.100 0.051 0.000 0.783 284 G HN 0.539 nan 8.290 nan 0.000 0.484 285 T N 0.516 115.119 114.554 0.081 0.000 2.824 285 T HA 0.461 4.810 4.350 -0.002 0.000 0.282 285 T C -1.682 173.155 174.700 0.228 0.000 0.993 285 T CA -0.169 62.006 62.100 0.126 0.000 0.967 285 T CB 1.308 70.222 68.868 0.077 0.000 0.960 285 T HN 0.450 nan 8.240 nan 0.000 0.441 286 W N 3.795 125.122 121.300 0.046 0.000 2.391 286 W HA 0.375 5.034 4.660 -0.001 0.000 0.311 286 W C 0.334 176.869 176.519 0.026 0.000 1.087 286 W CA -1.602 55.775 57.345 0.052 0.000 1.209 286 W CB -0.667 28.847 29.460 0.089 0.000 1.273 286 W HN 0.944 nan 8.180 nan 0.000 0.482 287 N N 3.557 122.339 118.700 0.136 0.000 2.708 287 N HA -0.233 4.506 4.740 -0.002 0.000 0.249 287 N C 1.098 176.579 175.510 -0.049 0.000 1.097 287 N CA 1.041 54.036 53.050 -0.091 0.000 0.710 287 N CB -1.119 37.124 38.487 -0.407 0.000 1.032 287 N HN 1.015 nan 8.380 nan 0.000 0.551 288 G N -2.492 106.324 108.800 0.026 0.000 2.228 288 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.270 288 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.270 288 G C 0.907 175.807 174.900 -0.000 0.000 0.976 288 G CA 1.755 46.863 45.100 0.015 0.000 0.636 288 G HN 0.881 nan 8.290 nan 0.000 0.542 289 T N -1.837 112.704 114.554 -0.021 0.000 2.955 289 T HA 0.542 4.891 4.350 -0.002 0.000 0.251 289 T C 0.844 175.540 174.700 -0.006 0.000 1.002 289 T CA 1.806 63.885 62.100 -0.036 0.000 0.970 289 T CB 0.541 69.355 68.868 -0.091 0.000 1.091 289 T HN 0.657 nan 8.240 nan 0.000 0.495 290 T N 1.437 116.015 114.554 0.040 0.000 2.824 290 T HA 0.566 4.915 4.350 -0.002 0.000 0.282 290 T C -0.583 174.229 174.700 0.187 0.000 0.993 290 T CA -0.675 61.490 62.100 0.110 0.000 0.967 290 T CB 2.529 71.472 68.868 0.125 0.000 0.960 290 T HN 0.391 nan 8.240 nan 0.000 0.441 291 R N 2.375 122.972 120.500 0.162 0.000 2.308 291 R HA 0.633 4.972 4.340 -0.002 0.000 0.305 291 R C -0.383 176.057 176.300 0.233 0.000 1.053 291 R CA -0.428 55.742 56.100 0.117 0.000 0.957 291 R CB 0.319 30.624 30.300 0.008 0.000 1.022 291 R HN 0.616 nan 8.270 nan 0.000 0.461 292 V N 0.206 120.228 119.914 0.179 0.000 3.181 292 V HA 0.902 5.021 4.120 -0.002 0.000 0.308 292 V C -1.066 175.115 176.094 0.144 0.000 1.214 292 V CA -1.048 61.382 62.300 0.216 0.000 1.053 292 V CB 1.772 33.737 31.823 0.236 0.000 1.069 292 V HN 0.881 nan 8.190 nan 0.000 0.441 293 A N 1.858 124.754 122.820 0.126 0.000 2.324 293 A HA 0.942 5.261 4.320 -0.002 0.000 0.330 293 A C -0.847 176.748 177.584 0.019 0.000 1.165 293 A CA -0.621 51.486 52.037 0.118 0.000 0.813 293 A CB 0.825 19.897 19.000 0.121 0.000 1.197 293 A HN 0.970 nan 8.150 nan 0.000 0.484 294 I N 1.960 122.543 120.570 0.022 0.000 2.411 294 I HA 0.299 4.468 4.170 -0.002 0.000 0.284 294 I C 0.156 176.261 176.117 -0.020 0.000 1.012 294 I CA -0.192 61.071 61.300 -0.062 0.000 1.119 294 I CB 1.793 39.662 38.000 -0.217 0.000 1.261 294 I HN 0.619 nan 8.210 nan 0.000 0.448 295 K N 5.260 125.654 120.400 -0.011 0.000 2.258 295 K HA 0.445 4.764 4.320 -0.002 0.000 0.284 295 K C -0.249 176.378 176.600 0.046 0.000 1.051 295 K CA -0.223 56.081 56.287 0.027 0.000 0.923 295 K CB 0.857 33.368 32.500 0.019 0.000 1.046 295 K HN 0.743 nan 8.250 nan 0.000 0.474 296 T N 0.241 114.842 114.554 0.079 0.000 2.859 296 T HA 0.729 5.078 4.350 -0.002 0.000 0.281 296 T C -0.057 174.727 174.700 0.140 0.000 1.005 296 T CA -0.880 61.317 62.100 0.162 0.000 1.025 296 T CB 1.247 70.184 68.868 0.115 0.000 0.977 296 T HN 0.436 nan 8.240 nan 0.000 0.458 312 Q N 0.227 119.959 119.800 -0.113 0.000 2.364 312 Q HA 0.372 4.711 4.340 -0.002 0.000 0.207 312 Q C 2.369 178.293 176.000 -0.128 0.000 0.970 312 Q CA 2.595 58.337 55.803 -0.102 0.000 0.888 312 Q CB -1.593 27.131 28.738 -0.023 0.000 0.951 312 Q HN 1.942 nan 8.270 nan 0.000 0.469 313 V N -0.323 119.506 119.914 -0.142 0.000 2.270 313 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 313 V C 2.504 178.340 176.094 -0.429 0.000 1.043 313 V CA 2.551 64.710 62.300 -0.235 0.000 1.014 313 V CB -0.451 31.270 31.823 -0.170 0.000 0.645 313 V HN 0.592 nan 8.190 nan 0.000 0.447 314 M N -1.021 118.334 119.600 -0.408 0.000 2.296 314 M HA -0.142 4.337 4.480 -0.002 0.000 0.265 314 M C 2.220 178.231 176.300 -0.483 0.000 1.064 314 M CA 1.574 56.582 55.300 -0.488 0.000 1.109 314 M CB -0.023 32.349 32.600 -0.379 0.000 1.396 314 M HN 0.499 nan 8.290 nan 0.000 0.430 315 K N -0.667 119.438 120.400 -0.491 0.000 2.296 315 K HA -0.096 4.223 4.320 -0.002 0.000 0.200 315 K C 1.656 178.189 176.600 -0.111 0.000 1.048 315 K CA 0.804 56.783 56.287 -0.512 0.000 0.966 315 K CB 0.158 32.319 32.500 -0.565 0.000 0.754 315 K HN 0.129 nan 8.250 nan 0.000 0.466 316 K N 0.379 120.694 120.400 -0.141 0.000 2.284 316 K HA 0.157 4.476 4.320 -0.002 0.000 0.198 316 K C 0.027 176.595 176.600 -0.053 0.000 1.048 316 K CA 0.315 56.576 56.287 -0.044 0.000 0.987 316 K CB 0.461 32.942 32.500 -0.032 0.000 0.800 316 K HN -0.034 nan 8.250 nan 0.000 0.486 317 L N 1.912 123.022 121.223 -0.189 0.000 2.255 317 L HA 0.373 4.712 4.340 -0.002 0.000 0.289 317 L C -0.290 176.571 176.870 -0.014 0.000 1.046 317 L CA -0.490 54.323 54.840 -0.044 0.000 0.816 317 L CB 1.133 43.027 42.059 -0.274 0.000 1.197 317 L HN -0.006 nan 8.230 nan 0.000 0.427 318 R N 3.748 124.287 120.500 0.065 0.000 2.409 318 R HA 0.464 4.803 4.340 -0.002 0.000 0.313 318 R C -1.266 174.860 176.300 -0.291 0.000 0.953 318 R CA -0.459 55.613 56.100 -0.048 0.000 0.849 318 R CB 0.901 31.232 30.300 0.051 0.000 1.171 318 R HN 0.631 nan 8.270 nan 0.000 0.458 319 H N 2.231 121.049 119.070 -0.420 0.000 3.064 319 H HA 0.041 4.596 4.556 -0.002 0.000 0.352 319 H C -0.414 174.776 175.328 -0.229 0.000 1.260 319 H CA -0.392 55.345 56.048 -0.519 0.000 1.160 319 H CB 2.285 31.466 29.762 -0.969 0.000 1.879 319 H HN 0.774 nan 8.280 nan 0.000 0.544 320 E N 1.080 120.851 120.200 -0.715 0.000 2.209 320 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 320 E C 0.301 176.852 176.600 -0.083 0.000 0.993 320 E CA 0.984 57.171 56.400 -0.355 0.000 0.819 320 E CB 0.350 29.793 29.700 -0.429 0.000 0.745 320 E HN 0.256 nan 8.360 nan 0.000 0.477 321 K N -0.008 120.494 120.400 0.170 0.000 2.455 321 K HA 0.196 4.515 4.320 -0.002 0.000 0.206 321 K C -0.727 175.976 176.600 0.172 0.000 1.027 321 K CA -0.171 56.228 56.287 0.188 0.000 1.113 321 K CB 0.694 33.326 32.500 0.221 0.000 0.850 321 K HN -0.004 nan 8.250 nan 0.000 0.503 322 L N 0.636 121.957 121.223 0.165 0.000 2.346 322 L HA 0.323 4.662 4.340 -0.002 0.000 0.276 322 L C -0.127 176.804 176.870 0.102 0.000 1.006 322 L CA -0.935 54.011 54.840 0.177 0.000 0.817 322 L CB 1.872 44.020 42.059 0.149 0.000 1.272 322 L HN -0.237 nan 8.230 nan 0.000 0.421 323 V N 2.684 122.670 119.914 0.120 0.000 2.540 323 V HA 0.025 4.145 4.120 -0.002 0.000 0.297 323 V C 0.371 176.458 176.094 -0.012 0.000 1.024 323 V CA -0.220 62.100 62.300 0.032 0.000 1.105 323 V CB 0.761 32.598 31.823 0.024 0.000 0.938 323 V HN 0.775 nan 8.190 nan 0.000 0.482 324 Q N 4.180 123.949 119.800 -0.051 0.000 2.295 324 Q HA 0.326 4.665 4.340 -0.002 0.000 0.259 324 Q C -0.736 175.190 176.000 -0.124 0.000 0.976 324 Q CA -0.259 55.527 55.803 -0.028 0.000 0.923 324 Q CB 1.129 29.933 28.738 0.109 0.000 1.185 324 Q HN 0.645 nan 8.270 nan 0.000 0.410 325 L N 5.457 126.631 121.223 -0.081 0.000 2.455 325 L HA 0.029 4.368 4.340 -0.002 0.000 0.272 325 L C -0.351 176.708 176.870 0.315 0.000 1.174 325 L CA 0.799 55.577 54.840 -0.104 0.000 0.869 325 L CB 0.204 42.013 42.059 -0.417 0.000 1.130 325 L HN 0.763 nan 8.230 nan 0.000 0.474 326 Y N 3.997 124.377 120.300 0.134 0.000 2.464 326 Y HA 0.623 5.172 4.550 -0.001 0.000 0.288 326 Y C 0.900 176.953 175.900 0.255 0.000 1.133 326 Y CA -0.028 58.208 58.100 0.227 0.000 1.223 326 Y CB -0.295 38.169 38.460 0.007 0.000 1.187 326 Y HN 0.675 nan 8.280 nan 0.000 0.539 327 A N -0.581 122.368 122.820 0.215 0.000 2.544 327 A HA 0.627 4.947 4.320 -0.002 0.000 0.291 327 A C -1.700 175.909 177.584 0.042 0.000 1.055 327 A CA -0.110 52.023 52.037 0.160 0.000 0.651 327 A CB 0.721 19.597 19.000 -0.208 0.000 1.296 327 A HN 0.193 nan 8.150 nan 0.000 0.431 328 V N -1.790 118.173 119.914 0.081 0.000 2.925 328 V HA 0.903 5.022 4.120 -0.002 0.000 0.311 328 V C -1.263 174.849 176.094 0.030 0.000 1.104 328 V CA -0.729 61.590 62.300 0.031 0.000 0.954 328 V CB 1.709 33.535 31.823 0.005 0.000 1.022 328 V HN 1.203 nan 8.190 nan 0.000 0.427 329 V N 4.350 124.268 119.914 0.008 0.000 2.325 329 V HA 0.786 4.905 4.120 -0.002 0.000 0.280 329 V C 0.864 176.908 176.094 -0.085 0.000 1.016 329 V CA 0.686 62.957 62.300 -0.048 0.000 0.818 329 V CB 0.622 32.378 31.823 -0.113 0.000 1.019 329 V HN 1.446 nan 8.190 nan 0.000 0.434 335 Y N 5.060 125.332 120.300 -0.046 0.000 2.425 335 Y HA 0.878 5.427 4.550 -0.001 0.000 0.344 335 Y C -0.078 175.784 175.900 -0.064 0.000 0.969 335 Y CA -2.562 55.505 58.100 -0.054 0.000 1.052 335 Y CB 1.928 40.345 38.460 -0.072 0.000 1.215 335 Y HN 0.649 nan 8.280 nan 0.000 0.451 336 I N 3.377 124.006 120.570 0.098 0.000 2.354 336 I HA 0.520 4.689 4.170 -0.002 0.000 0.292 336 I C -0.740 175.355 176.117 -0.037 0.000 0.989 336 I CA -0.862 60.438 61.300 -0.001 0.000 1.188 336 I CB 1.514 39.492 38.000 -0.036 0.000 1.342 336 I HN 0.213 nan 8.210 nan 0.000 0.457 337 V N 4.878 124.743 119.914 -0.082 0.000 2.417 337 V HA 0.656 4.775 4.120 -0.002 0.000 0.291 337 V C 0.159 176.151 176.094 -0.171 0.000 1.024 337 V CA -0.388 61.834 62.300 -0.131 0.000 0.861 337 V CB 1.637 33.325 31.823 -0.225 0.000 0.985 337 V HN 0.908 nan 8.190 nan 0.000 0.436 338 T N 0.359 114.772 114.554 -0.234 0.000 2.838 338 T HA 0.607 4.956 4.350 -0.002 0.000 0.292 338 T C -0.326 173.958 174.700 -0.693 0.000 1.113 338 T CA -0.851 60.978 62.100 -0.452 0.000 1.008 338 T CB 1.850 70.561 68.868 -0.261 0.000 1.259 338 T HN 0.848 nan 8.240 nan 0.000 0.520 339 E N 0.290 119.884 120.200 -1.011 0.000 2.438 339 E HA 0.065 4.414 4.350 -0.002 0.000 0.261 339 E C -1.224 175.315 176.600 -0.101 0.000 1.103 339 E CA -0.694 55.403 56.400 -0.505 0.000 0.959 339 E CB 0.225 29.786 29.700 -0.233 0.000 0.958 339 E HN 0.650 nan 8.360 nan 0.000 0.447 340 Y N 2.872 123.140 120.300 -0.054 0.000 2.335 340 Y HA 0.274 4.822 4.550 -0.002 0.000 0.339 340 Y C -0.787 175.103 175.900 -0.018 0.000 0.987 340 Y CA -1.192 56.896 58.100 -0.020 0.000 1.140 340 Y CB 1.095 39.573 38.460 0.031 0.000 1.173 340 Y HN 0.434 nan 8.280 nan 0.000 0.486 341 M N 6.203 125.409 119.600 -0.657 0.000 2.055 341 M HA 0.143 4.622 4.480 -0.002 0.000 0.346 341 M C 1.085 176.917 176.300 -0.781 0.000 1.074 341 M CA -0.199 54.786 55.300 -0.525 0.000 1.009 341 M CB 1.055 33.476 32.600 -0.298 0.000 1.423 341 M HN 0.872 nan 8.290 nan 0.000 0.410 342 S N 1.969 117.273 115.700 -0.659 0.000 2.500 342 S HA -0.047 4.422 4.470 -0.002 0.000 0.239 342 S C 0.980 175.445 174.600 -0.225 0.000 0.989 342 S CA 0.864 58.777 58.200 -0.478 0.000 0.951 342 S CB 0.046 63.207 63.200 -0.066 0.000 0.759 342 S HN 0.541 nan 8.310 nan 0.000 0.523 343 K N 1.350 121.614 120.400 -0.227 0.000 2.414 343 K HA 0.391 4.710 4.320 -0.002 0.000 0.204 343 K C 1.231 177.784 176.600 -0.078 0.000 1.026 343 K CA 0.408 56.627 56.287 -0.114 0.000 1.108 343 K CB -0.024 32.369 32.500 -0.179 0.000 0.855 343 K HN 0.492 nan 8.250 nan 0.000 0.517 344 G N 1.764 110.485 108.800 -0.132 0.000 2.645 344 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.239 344 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.239 344 G C -0.188 174.669 174.900 -0.072 0.000 1.331 344 G CA -0.177 44.875 45.100 -0.079 0.000 0.890 344 G HN 0.321 nan 8.290 nan 0.000 0.572 345 S N -0.560 115.119 115.700 -0.035 0.000 2.573 345 S HA 0.321 4.791 4.470 -0.002 0.000 0.277 345 S C 1.578 176.190 174.600 0.019 0.000 1.346 345 S CA 0.384 58.568 58.200 -0.027 0.000 1.034 345 S CB 1.472 64.660 63.200 -0.020 0.000 0.879 345 S HN 1.926 nan 8.310 nan 0.000 0.528 346 L N 2.111 123.338 121.223 0.008 0.000 2.012 346 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 346 L C 2.178 179.126 176.870 0.130 0.000 1.073 346 L CA 1.771 56.656 54.840 0.075 0.000 0.748 346 L CB -1.192 40.888 42.059 0.035 0.000 0.891 346 L HN 0.829 nan 8.230 nan 0.000 0.431 347 L N -0.142 121.124 121.223 0.072 0.000 1.997 347 L HA -0.285 4.054 4.340 -0.002 0.000 0.216 347 L C 2.055 178.973 176.870 0.080 0.000 1.074 347 L CA 2.275 57.158 54.840 0.072 0.000 0.763 347 L CB -1.049 41.033 42.059 0.038 0.000 0.890 347 L HN 0.375 nan 8.230 nan 0.000 0.434 348 D N -1.405 119.040 120.400 0.076 0.000 2.219 348 D HA -0.200 4.439 4.640 -0.002 0.000 0.205 348 D C 1.965 178.342 176.300 0.127 0.000 0.970 348 D CA 1.145 55.191 54.000 0.077 0.000 0.851 348 D CB -0.257 40.577 40.800 0.057 0.000 0.943 348 D HN 0.408 nan 8.370 nan 0.000 0.488 349 F N 1.156 121.104 119.950 -0.003 0.000 2.113 349 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 349 F C 2.026 177.836 175.800 0.017 0.000 1.103 349 F CA 0.981 58.983 58.000 0.004 0.000 1.248 349 F CB -0.242 38.757 39.000 -0.003 0.000 0.999 349 F HN -0.135 nan 8.300 nan 0.000 0.475 350 L N -0.043 121.231 121.223 0.084 0.000 2.093 350 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 350 L C 1.999 178.836 176.870 -0.054 0.000 1.085 350 L CA 1.445 56.273 54.840 -0.021 0.000 0.755 350 L CB -0.617 41.478 42.059 0.061 0.000 0.904 350 L HN 0.026 nan 8.230 nan 0.000 0.435 351 K N 0.063 120.454 120.400 -0.016 0.000 2.444 351 K HA 0.100 4.419 4.320 -0.002 0.000 0.193 351 K C 1.081 177.658 176.600 -0.037 0.000 1.024 351 K CA 0.058 56.334 56.287 -0.017 0.000 1.077 351 K CB 0.181 32.687 32.500 0.010 0.000 0.833 351 K HN 0.298 nan 8.250 nan 0.000 0.517 352 G N 0.391 109.149 108.800 -0.070 0.000 2.543 352 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.267 352 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.267 352 G C 0.373 175.221 174.900 -0.087 0.000 1.406 352 G CA -0.421 44.637 45.100 -0.069 0.000 1.048 352 G HN 0.037 nan 8.290 nan 0.000 0.548 353 E N -1.057 119.111 120.200 -0.053 0.000 2.147 353 E HA -0.177 4.172 4.350 -0.002 0.000 0.199 353 E C 2.377 178.991 176.600 0.023 0.000 1.005 353 E CA 1.188 57.589 56.400 0.002 0.000 0.810 353 E CB -0.064 29.648 29.700 0.021 0.000 0.736 353 E HN 0.275 nan 8.360 nan 0.000 0.460 354 M N -0.813 118.697 119.600 -0.150 0.000 2.349 354 M HA -0.020 4.459 4.480 -0.002 0.000 0.266 354 M C 2.281 178.491 176.300 -0.150 0.000 1.076 354 M CA 0.890 56.076 55.300 -0.190 0.000 1.126 354 M CB -1.004 31.185 32.600 -0.686 0.000 1.392 354 M HN 0.134 nan 8.290 nan 0.000 0.440 355 G N 2.074 110.746 108.800 -0.213 0.000 2.606 355 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 355 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 355 G C 1.516 176.347 174.900 -0.115 0.000 1.152 355 G CA 1.758 46.770 45.100 -0.148 0.000 0.765 355 G HN 0.646 nan 8.290 nan 0.000 0.595 356 K N -0.863 119.434 120.400 -0.172 0.000 2.366 356 K HA 0.099 4.419 4.320 -0.002 0.000 0.198 356 K C 1.765 178.122 176.600 -0.406 0.000 1.044 356 K CA 0.784 56.887 56.287 -0.306 0.000 0.973 356 K CB -0.223 32.032 32.500 -0.409 0.000 0.767 356 K HN 0.436 nan 8.250 nan 0.000 0.475 357 Y N 1.491 121.757 120.300 -0.057 0.000 2.510 357 Y HA 0.257 4.806 4.550 -0.001 0.000 0.273 357 Y C 0.586 176.474 175.900 -0.020 0.000 1.119 357 Y CA -0.573 57.507 58.100 -0.033 0.000 1.286 357 Y CB 0.201 38.640 38.460 -0.035 0.000 1.061 357 Y HN -0.144 nan 8.280 nan 0.000 0.542 358 L N 2.085 123.365 121.223 0.096 0.000 2.499 358 L HA 0.098 4.437 4.340 -0.002 0.000 0.273 358 L C 0.462 177.369 176.870 0.061 0.000 1.195 358 L CA 0.178 55.063 54.840 0.075 0.000 0.882 358 L CB 0.242 42.332 42.059 0.052 0.000 1.133 358 L HN 0.100 nan 8.230 nan 0.000 0.483 359 R N 1.628 122.170 120.500 0.070 0.000 3.006 359 R HA 0.305 4.644 4.340 -0.002 0.000 0.235 359 R C 0.785 177.121 176.300 0.061 0.000 1.362 359 R CA -1.015 55.134 56.100 0.082 0.000 1.067 359 R CB 0.417 30.790 30.300 0.121 0.000 1.396 359 R HN 0.385 nan 8.270 nan 0.000 0.504 360 L N 2.088 123.359 121.223 0.079 0.000 2.043 360 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 360 L C -0.971 175.913 176.870 0.022 0.000 1.075 360 L CA 2.215 57.083 54.840 0.046 0.000 0.752 360 L CB -1.068 41.011 42.059 0.032 0.000 0.891 360 L HN 0.485 nan 8.230 nan 0.000 0.432 361 P HA -0.157 nan 4.420 nan 0.000 0.217 361 P C 1.340 178.588 177.300 -0.087 0.000 1.150 361 P CA 1.183 64.039 63.100 -0.406 0.000 0.832 361 P CB 0.057 31.401 31.700 -0.593 0.000 0.787 362 Q N -0.765 119.016 119.800 -0.031 0.000 2.079 362 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 362 Q C 2.151 178.187 176.000 0.061 0.000 0.974 362 Q CA 1.246 57.068 55.803 0.033 0.000 0.840 362 Q CB -1.247 27.531 28.738 0.067 0.000 0.898 362 Q HN 0.235 nan 8.270 nan 0.000 0.430 363 L N -0.683 120.574 121.223 0.056 0.000 2.056 363 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 363 L C 2.136 179.028 176.870 0.037 0.000 1.078 363 L CA 0.674 55.545 54.840 0.051 0.000 0.749 363 L CB -0.519 41.560 42.059 0.033 0.000 0.901 363 L HN 0.082 nan 8.230 nan 0.000 0.433 364 V N -0.076 119.866 119.914 0.047 0.000 2.407 364 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 364 V C 2.370 178.511 176.094 0.080 0.000 1.055 364 V CA 2.000 64.314 62.300 0.025 0.000 1.049 364 V CB -0.518 31.306 31.823 0.002 0.000 0.662 364 V HN 0.554 nan 8.190 nan 0.000 0.455 365 D N 0.067 120.528 120.400 0.101 0.000 2.092 365 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 365 D C 2.176 178.525 176.300 0.081 0.000 0.994 365 D CA 1.947 56.000 54.000 0.089 0.000 0.828 365 D CB -0.121 40.718 40.800 0.065 0.000 0.963 365 D HN 0.398 nan 8.370 nan 0.000 0.450 366 M N 0.389 120.033 119.600 0.073 0.000 2.108 366 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 366 M C 2.508 178.870 176.300 0.103 0.000 1.066 366 M CA 1.688 57.030 55.300 0.070 0.000 1.107 366 M CB -0.289 32.349 32.600 0.064 0.000 1.356 366 M HN 0.055 nan 8.290 nan 0.000 0.406 367 A N 0.406 123.293 122.820 0.110 0.000 1.933 367 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 367 A C 2.385 180.156 177.584 0.311 0.000 1.175 367 A CA 1.936 54.087 52.037 0.191 0.000 0.628 367 A CB -0.882 18.182 19.000 0.106 0.000 0.814 367 A HN 0.508 nan 8.150 nan 0.000 0.444 368 A N -0.677 122.260 122.820 0.195 0.000 1.898 368 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 368 A C 2.118 179.783 177.584 0.135 0.000 1.181 368 A CA 1.588 53.723 52.037 0.163 0.000 0.620 368 A CB -0.577 18.493 19.000 0.117 0.000 0.819 368 A HN 0.645 nan 8.150 nan 0.000 0.442 369 Q N -0.468 119.403 119.800 0.117 0.000 2.096 369 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 369 Q C 2.033 178.095 176.000 0.103 0.000 0.982 369 Q CA 1.694 57.556 55.803 0.099 0.000 0.850 369 Q CB -0.375 28.406 28.738 0.071 0.000 0.901 369 Q HN 0.744 nan 8.270 nan 0.000 0.422 370 I N 0.619 121.271 120.570 0.137 0.000 2.179 370 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 370 I C 2.442 178.584 176.117 0.041 0.000 1.088 370 I CA 0.944 62.326 61.300 0.137 0.000 1.357 370 I CB -0.428 37.734 38.000 0.270 0.000 1.051 370 I HN 0.159 nan 8.210 nan 0.000 0.409 371 A N -0.246 122.613 122.820 0.065 0.000 1.940 371 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 371 A C 2.478 180.013 177.584 -0.081 0.000 1.176 371 A CA 2.295 54.249 52.037 -0.137 0.000 0.631 371 A CB -0.800 18.163 19.000 -0.062 0.000 0.814 371 A HN 0.419 nan 8.150 nan 0.000 0.446 372 S N -0.656 115.048 115.700 0.006 0.000 2.348 372 S HA -0.031 4.438 4.470 -0.002 0.000 0.221 372 S C 2.129 176.667 174.600 -0.102 0.000 1.033 372 S CA 1.808 60.025 58.200 0.029 0.000 1.010 372 S CB -0.870 62.404 63.200 0.123 0.000 0.891 372 S HN 0.720 nan 8.310 nan 0.000 0.442 373 G N 1.945 110.694 108.800 -0.086 0.000 2.529 373 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 373 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 373 G C 1.467 176.243 174.900 -0.207 0.000 1.177 373 G CA 1.413 46.399 45.100 -0.190 0.000 0.773 373 G HN 0.438 nan 8.290 nan 0.000 0.573 374 M N 1.068 120.473 119.600 -0.325 0.000 2.175 374 M HA 0.112 4.591 4.480 -0.002 0.000 0.264 374 M C 2.993 179.032 176.300 -0.435 0.000 1.063 374 M CA 0.954 55.873 55.300 -0.637 0.000 1.119 374 M CB -1.297 30.333 32.600 -1.618 0.000 1.377 374 M HN 0.332 nan 8.290 nan 0.000 0.415 375 A N -0.955 121.744 122.820 -0.201 0.000 1.933 375 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 375 A C 2.160 179.744 177.584 -0.000 0.000 1.175 375 A CA 1.470 53.520 52.037 0.022 0.000 0.628 375 A CB -1.100 17.945 19.000 0.073 0.000 0.814 375 A HN 0.531 nan 8.150 nan 0.000 0.444 376 Y N 0.633 120.804 120.300 -0.216 0.000 2.163 376 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 376 Y C 2.274 178.127 175.900 -0.079 0.000 1.136 376 Y CA 1.971 59.950 58.100 -0.202 0.000 1.147 376 Y CB -0.431 37.716 38.460 -0.522 0.000 0.987 376 Y HN 0.052 nan 8.280 nan 0.000 0.509 377 V N 1.126 120.976 119.914 -0.106 0.000 2.282 377 V HA -0.375 3.744 4.120 -0.002 0.000 0.249 377 V C 2.395 178.487 176.094 -0.004 0.000 1.057 377 V CA 2.373 64.641 62.300 -0.055 0.000 1.032 377 V CB -0.873 30.997 31.823 0.078 0.000 0.645 377 V HN 0.550 nan 8.190 nan 0.000 0.447 378 E N 0.144 120.356 120.200 0.021 0.000 2.033 378 E HA -0.284 4.065 4.350 -0.002 0.000 0.199 378 E C 2.496 179.109 176.600 0.023 0.000 1.011 378 E CA 1.751 58.205 56.400 0.091 0.000 0.815 378 E CB -0.147 29.666 29.700 0.189 0.000 0.755 378 E HN 0.492 nan 8.360 nan 0.000 0.451 379 R N -0.649 119.829 120.500 -0.037 0.000 2.127 379 R HA -0.109 4.230 4.340 -0.002 0.000 0.238 379 R C 2.198 178.443 176.300 -0.093 0.000 1.134 379 R CA 1.449 57.514 56.100 -0.058 0.000 0.975 379 R CB -0.108 30.151 30.300 -0.070 0.000 0.865 379 R HN 0.335 nan 8.270 nan 0.000 0.447 380 M N 0.282 119.784 119.600 -0.162 0.000 2.595 380 M HA 0.018 4.497 4.480 -0.002 0.000 0.248 380 M C 0.005 176.331 176.300 0.042 0.000 1.119 380 M CA 0.552 55.816 55.300 -0.061 0.000 1.079 380 M CB -0.504 32.035 32.600 -0.101 0.000 1.472 380 M HN 0.102 nan 8.290 nan 0.000 0.501 381 N N -0.401 118.308 118.700 0.015 0.000 2.776 381 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 381 N C -1.015 174.421 175.510 -0.123 0.000 1.111 381 N CA 0.640 53.663 53.050 -0.044 0.000 0.711 381 N CB -1.850 36.572 38.487 -0.107 0.000 1.065 381 N HN 0.351 nan 8.380 nan 0.000 0.556 382 Y N -0.794 119.499 120.300 -0.012 0.000 2.458 382 Y HA 0.662 5.211 4.550 -0.002 0.000 0.322 382 Y C 0.998 176.947 175.900 0.082 0.000 1.259 382 Y CA -0.646 57.468 58.100 0.023 0.000 1.302 382 Y CB 1.200 39.664 38.460 0.006 0.000 1.314 382 Y HN -0.173 nan 8.280 nan 0.000 0.509 383 V N 0.196 120.283 119.914 0.288 0.000 2.656 383 V HA 0.146 4.265 4.120 -0.002 0.000 0.307 383 V C 0.083 176.346 176.094 0.282 0.000 1.051 383 V CA -0.699 61.760 62.300 0.265 0.000 0.893 383 V CB 1.575 33.530 31.823 0.220 0.000 0.999 383 V HN 0.966 nan 8.190 nan 0.000 0.426 384 H N 3.690 122.877 119.070 0.195 0.000 2.329 384 H HA 0.116 4.671 4.556 -0.002 0.000 0.306 384 H C 1.630 176.998 175.328 0.067 0.000 1.062 384 H CA 1.990 58.114 56.048 0.125 0.000 1.364 384 H CB 0.193 29.964 29.762 0.014 0.000 1.409 384 H HN 0.676 nan 8.280 nan 0.000 0.519 385 R N -1.755 118.959 120.500 0.356 0.000 3.405 385 R HA -0.165 4.174 4.340 -0.002 0.000 0.458 385 R C -0.529 175.951 176.300 0.301 0.000 0.589 385 R CA 1.236 57.484 56.100 0.247 0.000 1.480 385 R CB -1.576 28.625 30.300 -0.165 0.000 2.107 385 R HN 0.405 nan 8.270 nan 0.000 0.379 386 D N 0.327 121.014 120.400 0.478 0.000 2.952 386 D HA 0.176 4.815 4.640 -0.002 0.000 0.373 386 D C -1.220 175.109 176.300 0.048 0.000 1.360 386 D CA -0.404 53.751 54.000 0.258 0.000 0.788 386 D CB 0.402 41.281 40.800 0.131 0.000 1.192 386 D HN -0.002 nan 8.370 nan 0.000 0.462 387 L N 1.541 122.703 121.223 -0.101 0.000 2.418 387 L HA 0.463 4.802 4.340 -0.002 0.000 0.274 387 L C -0.301 176.536 176.870 -0.055 0.000 1.135 387 L CA 0.778 55.464 54.840 -0.256 0.000 0.870 387 L CB -0.046 41.961 42.059 -0.087 0.000 1.154 387 L HN 0.137 nan 8.230 nan 0.000 0.462 388 R N 2.935 123.335 120.500 -0.167 0.000 2.728 388 R HA 0.332 4.671 4.340 -0.002 0.000 0.259 388 R C 0.402 176.603 176.300 -0.165 0.000 1.057 388 R CA -0.165 55.753 56.100 -0.304 0.000 0.908 388 R CB 0.995 30.835 30.300 -0.766 0.000 1.259 388 R HN 0.609 nan 8.270 nan 0.000 0.472 389 A N 1.292 124.085 122.820 -0.045 0.000 1.986 389 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 389 A C 1.854 179.403 177.584 -0.059 0.000 1.171 389 A CA 2.388 54.419 52.037 -0.008 0.000 0.640 389 A CB -0.417 18.628 19.000 0.075 0.000 0.811 389 A HN 0.744 nan 8.150 nan 0.000 0.451 390 A N -0.624 122.117 122.820 -0.131 0.000 2.121 390 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 390 A C 1.475 178.988 177.584 -0.118 0.000 1.154 390 A CA 1.341 53.304 52.037 -0.124 0.000 0.679 390 A CB -0.284 18.614 19.000 -0.169 0.000 0.795 390 A HN 0.511 nan 8.150 nan 0.000 0.458 391 N N -0.221 118.396 118.700 -0.138 0.000 2.214 391 N HA 0.197 4.936 4.740 -0.002 0.000 0.214 391 N C -0.434 175.007 175.510 -0.115 0.000 1.132 391 N CA 0.093 53.071 53.050 -0.120 0.000 0.856 391 N CB 0.622 39.038 38.487 -0.118 0.000 1.020 391 N HN 0.274 nan 8.380 nan 0.000 0.509 392 I N 1.271 121.785 120.570 -0.093 0.000 2.437 392 I HA 0.394 4.563 4.170 -0.002 0.000 0.298 392 I C 0.265 176.338 176.117 -0.073 0.000 0.984 392 I CA -0.599 60.658 61.300 -0.072 0.000 1.214 392 I CB 1.476 39.450 38.000 -0.044 0.000 1.365 392 I HN -0.233 nan 8.210 nan 0.000 0.469 393 L N 4.944 126.117 121.223 -0.083 0.000 2.354 393 L HA 0.689 5.029 4.340 -0.002 0.000 0.269 393 L C -0.676 176.103 176.870 -0.152 0.000 1.005 393 L CA -0.929 53.842 54.840 -0.114 0.000 0.819 393 L CB 2.474 44.464 42.059 -0.114 0.000 1.311 393 L HN 0.210 nan 8.230 nan 0.000 0.423 394 V N 0.938 120.721 119.914 -0.218 0.000 2.680 394 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 394 V C 0.348 176.257 176.094 -0.307 0.000 1.052 394 V CA -0.366 61.742 62.300 -0.320 0.000 0.908 394 V CB 1.673 33.141 31.823 -0.591 0.000 1.001 394 V HN 0.920 nan 8.190 nan 0.000 0.431 395 G N 1.849 110.491 108.800 -0.263 0.000 3.119 395 G HA2 0.561 4.520 3.960 -0.002 0.000 0.206 395 G HA3 0.561 4.520 3.960 -0.002 0.000 0.206 395 G C -0.611 174.190 174.900 -0.166 0.000 1.313 395 G CA -0.509 44.473 45.100 -0.196 0.000 1.010 395 G HN 0.525 nan 8.290 nan 0.000 0.578 396 E N 0.495 120.642 120.200 -0.089 0.000 2.398 396 E HA 0.002 4.351 4.350 -0.002 0.000 0.263 396 E C 0.533 177.103 176.600 -0.050 0.000 1.046 396 E CA 0.052 56.422 56.400 -0.049 0.000 0.908 396 E CB 0.408 30.100 29.700 -0.013 0.000 0.963 396 E HN 0.674 nan 8.360 nan 0.000 0.431 397 N N 1.761 120.446 118.700 -0.025 0.000 2.727 397 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 397 N C -0.550 174.945 175.510 -0.025 0.000 1.048 397 N CA 0.299 53.343 53.050 -0.011 0.000 0.714 397 N CB -0.828 37.656 38.487 -0.005 0.000 0.959 397 N HN 0.552 nan 8.380 nan 0.000 0.544 398 L N -2.292 118.893 121.223 -0.062 0.000 3.717 398 L HA -0.244 4.095 4.340 -0.002 0.000 0.414 398 L C -0.306 176.509 176.870 -0.091 0.000 1.228 398 L CA 0.199 54.984 54.840 -0.092 0.000 0.918 398 L CB -1.744 40.319 42.059 0.007 0.000 1.865 398 L HN 0.065 nan 8.230 nan 0.000 0.922 399 V N -0.076 119.773 119.914 -0.108 0.000 2.508 399 V HA 0.143 4.262 4.120 -0.002 0.000 0.281 399 V C 0.748 176.773 176.094 -0.116 0.000 1.041 399 V CA -0.022 62.229 62.300 -0.082 0.000 1.016 399 V CB 1.390 33.175 31.823 -0.065 0.000 0.984 399 V HN 0.419 nan 8.190 nan 0.000 0.478 400 C N 5.886 125.144 119.300 -0.070 0.000 2.417 400 C HA 0.663 5.122 4.460 -0.002 0.000 0.324 400 C C 0.073 175.049 174.990 -0.023 0.000 1.240 400 C CA -1.113 57.867 59.018 -0.062 0.000 1.632 400 C CB 0.918 28.642 27.740 -0.027 0.000 2.241 400 C HN 0.883 nan 8.230 nan 0.000 0.499 401 K N 1.669 122.051 120.400 -0.030 0.000 2.501 401 K HA 0.543 4.862 4.320 -0.002 0.000 0.252 401 K C -0.872 175.732 176.600 0.006 0.000 0.934 401 K CA -0.549 55.742 56.287 0.008 0.000 0.797 401 K CB 2.287 34.790 32.500 0.004 0.000 1.270 401 K HN 0.540 nan 8.250 nan 0.000 0.431 402 V N 1.497 121.434 119.914 0.039 0.000 2.614 402 V HA 0.680 4.799 4.120 -0.002 0.000 0.291 402 V C -0.469 175.642 176.094 0.027 0.000 1.049 402 V CA 0.241 62.533 62.300 -0.013 0.000 1.038 402 V CB 0.651 32.427 31.823 -0.078 0.000 0.980 402 V HN 0.880 nan 8.190 nan 0.000 0.481 403 A N 4.257 127.014 122.820 -0.105 0.000 2.486 403 A HA 0.697 5.016 4.320 -0.002 0.000 0.289 403 A C 0.057 177.494 177.584 -0.244 0.000 1.176 403 A CA 0.067 52.074 52.037 -0.049 0.000 0.757 403 A CB 1.102 20.085 19.000 -0.028 0.000 1.337 403 A HN 1.390 nan 8.150 nan 0.000 0.423 404 D N -0.495 119.849 120.400 -0.094 0.000 3.241 404 D HA -0.128 4.511 4.640 -0.002 0.000 0.248 404 D C -0.852 175.239 176.300 -0.350 0.000 1.093 404 D CA 0.652 54.580 54.000 -0.120 0.000 0.940 404 D CB -0.809 39.936 40.800 -0.092 0.000 0.980 404 D HN 0.355 nan 8.370 nan 0.000 0.421 427 K N 0.268 120.780 120.400 0.186 0.000 2.362 427 K HA -0.028 4.291 4.320 -0.002 0.000 0.200 427 K C 1.454 178.092 176.600 0.064 0.000 1.046 427 K CA 1.949 58.261 56.287 0.042 0.000 0.952 427 K CB -0.061 32.367 32.500 -0.121 0.000 0.753 427 K HN 0.845 nan 8.250 nan 0.000 0.466 428 W N 1.109 122.535 121.300 0.209 0.000 3.127 428 W HA 0.140 4.798 4.660 -0.003 0.000 0.344 428 W C -0.176 176.509 176.519 0.277 0.000 1.151 428 W CA -0.140 57.368 57.345 0.272 0.000 1.765 428 W CB 0.596 30.179 29.460 0.205 0.000 1.085 428 W HN -0.196 nan 8.180 nan 0.000 0.596 429 T N 1.168 115.898 114.554 0.292 0.000 2.794 429 T HA 0.525 4.874 4.350 -0.002 0.000 0.280 429 T C 0.317 174.789 174.700 -0.380 0.000 0.987 429 T CA -0.359 61.781 62.100 0.067 0.000 0.993 429 T CB 2.146 71.051 68.868 0.061 0.000 0.939 429 T HN -0.033 nan 8.240 nan 0.000 0.449 430 A N 4.961 127.419 122.820 -0.605 0.000 2.483 430 A HA 0.349 4.668 4.320 -0.002 0.000 0.238 430 A C -1.181 175.887 177.584 -0.860 0.000 1.070 430 A CA -1.006 50.283 52.037 -1.246 0.000 0.770 430 A CB -0.196 18.405 19.000 -0.664 0.000 1.008 430 A HN 0.537 nan 8.150 nan 0.000 0.497 431 P HA -0.253 nan 4.420 nan 0.000 0.216 431 P C 1.442 178.514 177.300 -0.381 0.000 1.157 431 P CA 1.839 64.625 63.100 -0.523 0.000 0.880 431 P CB 0.058 31.513 31.700 -0.407 0.000 0.791 432 E N 0.044 120.073 120.200 -0.285 0.000 2.153 432 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 432 E C 1.821 178.293 176.600 -0.214 0.000 0.988 432 E CA 1.809 58.157 56.400 -0.086 0.000 0.811 432 E CB -1.138 28.552 29.700 -0.016 0.000 0.746 432 E HN 0.186 nan 8.360 nan 0.000 0.466 433 A N 1.621 124.179 122.820 -0.436 0.000 1.898 433 A HA 0.276 4.595 4.320 -0.002 0.000 0.214 433 A C 2.446 179.680 177.584 -0.583 0.000 1.183 433 A CA 1.587 53.161 52.037 -0.771 0.000 0.622 433 A CB -0.481 17.805 19.000 -1.190 0.000 0.824 433 A HN 0.388 nan 8.150 nan 0.000 0.444 434 A N -0.897 121.666 122.820 -0.427 0.000 2.016 434 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 434 A C 2.016 179.428 177.584 -0.286 0.000 1.162 434 A CA 1.093 52.967 52.037 -0.272 0.000 0.662 434 A CB -0.293 18.562 19.000 -0.242 0.000 0.812 434 A HN 0.429 nan 8.150 nan 0.000 0.450 435 L N -3.108 117.850 121.223 -0.442 0.000 2.388 435 L HA 0.116 4.455 4.340 -0.002 0.000 0.209 435 L C 1.248 177.700 176.870 -0.697 0.000 1.061 435 L CA 0.670 55.100 54.840 -0.682 0.000 0.834 435 L CB 0.167 41.562 42.059 -1.107 0.000 1.029 435 L HN 0.444 nan 8.230 nan 0.000 0.473 436 Y N -0.893 119.343 120.300 -0.106 0.000 2.588 436 Y HA 0.398 4.948 4.550 -0.001 0.000 0.247 436 Y C 1.569 177.441 175.900 -0.048 0.000 1.157 436 Y CA -0.198 57.861 58.100 -0.068 0.000 1.215 436 Y CB 0.389 38.806 38.460 -0.072 0.000 1.245 436 Y HN 0.126 nan 8.280 nan 0.000 0.534 437 G N 1.132 109.946 108.800 0.023 0.000 2.168 437 G HA2 -0.357 3.603 3.960 -0.002 0.000 0.263 437 G HA3 -0.357 3.603 3.960 -0.002 0.000 0.263 437 G C 0.657 175.608 174.900 0.086 0.000 0.977 437 G CA -0.058 45.104 45.100 0.104 0.000 0.659 437 G HN 0.354 nan 8.290 nan 0.000 0.533 438 R N 0.068 120.555 120.500 -0.022 0.000 3.206 438 R HA 0.262 4.601 4.340 -0.002 0.000 0.209 438 R C -0.310 175.926 176.300 -0.106 0.000 1.632 438 R CA -0.102 55.993 56.100 -0.009 0.000 1.234 438 R CB -0.512 29.791 30.300 0.005 0.000 1.270 438 R HN 0.273 nan 8.270 nan 0.000 0.665 439 F N 0.992 120.974 119.950 0.054 0.000 2.472 439 F HA 0.091 4.617 4.527 -0.002 0.000 0.364 439 F C 1.358 177.205 175.800 0.079 0.000 1.090 439 F CA 0.320 58.362 58.000 0.070 0.000 1.188 439 F CB 1.065 40.108 39.000 0.073 0.000 1.105 439 F HN 0.291 nan 8.300 nan 0.000 0.536 440 T N 0.213 114.910 114.554 0.239 0.000 2.754 440 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 440 T C 0.528 175.366 174.700 0.229 0.000 1.205 440 T CA -0.760 61.457 62.100 0.194 0.000 1.009 440 T CB 0.928 69.870 68.868 0.124 0.000 1.368 440 T HN 0.327 nan 8.240 nan 0.000 0.509 441 I N 1.020 121.717 120.570 0.212 0.000 2.399 441 I HA -0.063 4.106 4.170 -0.002 0.000 0.254 441 I C 1.953 178.221 176.117 0.251 0.000 1.146 441 I CA 1.618 63.083 61.300 0.275 0.000 1.412 441 I CB -0.433 37.714 38.000 0.246 0.000 1.076 441 I HN 0.538 nan 8.210 nan 0.000 0.432 442 K N 0.246 120.743 120.400 0.161 0.000 2.217 442 K HA 0.011 4.330 4.320 -0.002 0.000 0.202 442 K C 2.239 178.954 176.600 0.191 0.000 1.051 442 K CA 1.367 57.727 56.287 0.122 0.000 0.952 442 K CB -0.740 31.809 32.500 0.081 0.000 0.736 442 K HN 0.567 nan 8.250 nan 0.000 0.453 443 S N 0.853 116.672 115.700 0.198 0.000 2.436 443 S HA -0.053 4.416 4.470 -0.002 0.000 0.228 443 S C 1.380 176.197 174.600 0.360 0.000 1.014 443 S CA 0.671 58.999 58.200 0.213 0.000 0.950 443 S CB -0.029 63.196 63.200 0.041 0.000 0.784 443 S HN 0.107 nan 8.310 nan 0.000 0.504 444 D N 1.800 122.440 120.400 0.399 0.000 2.183 444 D HA 0.021 4.660 4.640 -0.002 0.000 0.203 444 D C 2.063 178.724 176.300 0.601 0.000 0.969 444 D CA 0.646 54.950 54.000 0.506 0.000 0.842 444 D CB -0.413 40.705 40.800 0.530 0.000 0.957 444 D HN 0.288 nan 8.370 nan 0.000 0.484 445 V N 1.057 121.177 119.914 0.344 0.000 2.392 445 V HA -0.211 3.908 4.120 -0.002 0.000 0.249 445 V C 2.166 178.437 176.094 0.294 0.000 1.059 445 V CA 1.285 63.591 62.300 0.009 0.000 1.051 445 V CB -0.417 31.227 31.823 -0.299 0.000 0.658 445 V HN 0.391 nan 8.190 nan 0.000 0.455 446 W N 1.219 122.647 121.300 0.214 0.000 2.354 446 W HA -0.198 4.461 4.660 -0.002 0.000 0.315 446 W C 2.545 179.322 176.519 0.431 0.000 1.206 446 W CA 2.161 59.706 57.345 0.334 0.000 1.290 446 W CB -0.674 28.950 29.460 0.273 0.000 1.152 446 W HN 0.343 nan 8.180 nan 0.000 0.489 447 S N 0.785 116.941 115.700 0.759 0.000 2.382 447 S HA -0.230 4.239 4.470 -0.002 0.000 0.228 447 S C 1.582 176.513 174.600 0.551 0.000 1.027 447 S CA 1.546 60.149 58.200 0.673 0.000 0.991 447 S CB -1.073 62.467 63.200 0.566 0.000 0.823 447 S HN 0.302 nan 8.310 nan 0.000 0.469 448 F N 2.727 122.900 119.950 0.372 0.000 2.095 448 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 448 F C 2.381 178.280 175.800 0.165 0.000 1.104 448 F CA 1.312 59.483 58.000 0.285 0.000 1.232 448 F CB -1.092 38.123 39.000 0.358 0.000 0.987 448 F HN 0.230 nan 8.300 nan 0.000 0.475 449 G N 1.135 110.021 108.800 0.145 0.000 2.513 449 G HA2 -0.294 3.666 3.960 -0.002 0.000 0.219 449 G HA3 -0.294 3.666 3.960 -0.002 0.000 0.219 449 G C 1.645 176.642 174.900 0.161 0.000 1.160 449 G CA 1.284 46.280 45.100 -0.174 0.000 0.767 449 G HN 0.381 nan 8.290 nan 0.000 0.571 450 I N 0.597 121.415 120.570 0.414 0.000 2.286 450 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 450 I C 2.591 178.785 176.117 0.129 0.000 1.115 450 I CA 0.753 62.187 61.300 0.224 0.000 1.392 450 I CB -1.137 36.890 38.000 0.045 0.000 1.065 450 I HN 0.199 nan 8.210 nan 0.000 0.418 451 L N 0.945 122.253 121.223 0.141 0.000 2.093 451 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 451 L C 2.329 179.126 176.870 -0.121 0.000 1.085 451 L CA 1.511 56.394 54.840 0.072 0.000 0.755 451 L CB -0.801 41.280 42.059 0.036 0.000 0.904 451 L HN 0.085 nan 8.230 nan 0.000 0.435 452 L N -0.251 120.790 121.223 -0.304 0.000 2.021 452 L HA -0.303 4.036 4.340 -0.002 0.000 0.215 452 L C 2.621 179.431 176.870 -0.099 0.000 1.074 452 L CA 2.293 56.979 54.840 -0.258 0.000 0.760 452 L CB -1.336 40.531 42.059 -0.320 0.000 0.889 452 L HN 0.582 nan 8.230 nan 0.000 0.433 453 T N -3.429 111.111 114.554 -0.023 0.000 2.821 453 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 453 T C 1.570 176.265 174.700 -0.009 0.000 1.046 453 T CA 1.265 63.364 62.100 -0.003 0.000 1.139 453 T CB -0.294 68.579 68.868 0.009 0.000 0.871 453 T HN 0.408 nan 8.240 nan 0.000 0.454 454 E N 1.019 121.233 120.200 0.023 0.000 2.077 454 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 454 E C 2.245 178.869 176.600 0.040 0.000 0.989 454 E CA 1.125 57.565 56.400 0.065 0.000 0.800 454 E CB -0.357 29.443 29.700 0.166 0.000 0.746 454 E HN 0.477 nan 8.360 nan 0.000 0.452 455 L N 0.717 121.946 121.223 0.010 0.000 2.017 455 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 455 L C 2.773 179.645 176.870 0.003 0.000 1.073 455 L CA 1.659 56.504 54.840 0.007 0.000 0.745 455 L CB -0.583 41.461 42.059 -0.024 0.000 0.894 455 L HN 0.287 nan 8.230 nan 0.000 0.432 456 T N -5.176 109.369 114.554 -0.014 0.000 3.085 456 T HA -0.066 4.283 4.350 -0.002 0.000 0.263 456 T C 1.415 176.112 174.700 -0.005 0.000 1.127 456 T CA 0.974 63.068 62.100 -0.011 0.000 1.103 456 T CB -0.462 68.394 68.868 -0.020 0.000 0.921 456 T HN 0.417 nan 8.240 nan 0.000 0.510 457 T N -1.320 113.232 114.554 -0.004 0.000 3.092 457 T HA 0.342 4.691 4.350 -0.002 0.000 0.258 457 T C 0.433 175.134 174.700 0.001 0.000 1.031 457 T CA -0.628 61.468 62.100 -0.007 0.000 0.925 457 T CB -0.529 68.331 68.868 -0.013 0.000 1.036 457 T HN 0.395 nan 8.240 nan 0.000 0.544 458 K N 0.937 121.341 120.400 0.008 0.000 3.150 458 K HA -0.130 4.189 4.320 -0.002 0.000 0.267 458 K C 0.963 177.575 176.600 0.019 0.000 1.028 458 K CA 0.446 56.738 56.287 0.009 0.000 0.753 458 K CB -1.881 30.611 32.500 -0.013 0.000 1.288 458 K HN 0.910 nan 8.250 nan 0.000 0.473 459 G N -0.410 108.415 108.800 0.043 0.000 2.141 459 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.231 459 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.231 459 G C -0.079 174.866 174.900 0.075 0.000 0.984 459 G CA -0.019 45.122 45.100 0.068 0.000 0.660 459 G HN 0.183 nan 8.290 nan 0.000 0.525 460 R N 0.131 120.660 120.500 0.049 0.000 2.643 460 R HA 0.389 4.728 4.340 -0.002 0.000 0.270 460 R C 0.862 177.199 176.300 0.062 0.000 1.061 460 R CA -0.448 55.676 56.100 0.042 0.000 1.107 460 R CB 0.583 30.887 30.300 0.007 0.000 0.999 460 R HN 0.185 nan 8.270 nan 0.000 0.460 461 V N 6.108 126.066 119.914 0.073 0.000 2.599 461 V HA 0.036 4.155 4.120 -0.002 0.000 0.300 461 V C -1.400 174.658 176.094 -0.060 0.000 1.034 461 V CA -0.833 61.513 62.300 0.077 0.000 1.115 461 V CB 0.493 32.383 31.823 0.111 0.000 0.934 461 V HN 0.664 nan 8.190 nan 0.000 0.485 462 P HA 0.073 nan 4.420 nan 0.000 0.270 462 P C -0.676 176.504 177.300 -0.199 0.000 1.223 462 P CA -0.105 62.772 63.100 -0.371 0.000 0.785 462 P CB 0.099 31.411 31.700 -0.647 0.000 0.923 463 Y N -2.793 117.423 120.300 -0.140 0.000 3.027 463 Y HA -0.162 4.387 4.550 -0.002 0.000 0.195 463 Y C -1.722 174.139 175.900 -0.065 0.000 1.381 463 Y CA -0.379 57.675 58.100 -0.077 0.000 1.015 463 Y CB -2.971 35.431 38.460 -0.096 0.000 1.329 463 Y HN 0.383 nan 8.280 nan 0.000 0.462 464 P HA 0.125 nan 4.420 nan 0.000 0.261 464 P C 1.220 178.535 177.300 0.025 0.000 1.173 464 P CA 2.097 65.207 63.100 0.017 0.000 0.760 464 P CB 0.722 32.420 31.700 -0.002 0.000 0.783 465 G N 2.134 110.945 108.800 0.018 0.000 2.245 465 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.264 465 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.264 465 G C 0.111 175.008 174.900 -0.006 0.000 0.985 465 G CA 0.090 45.193 45.100 0.004 0.000 0.625 465 G HN 0.498 nan 8.290 nan 0.000 0.536 466 M N 1.770 121.373 119.600 0.004 0.000 2.144 466 M HA 0.542 5.021 4.480 -0.002 0.000 0.356 466 M C 1.067 177.349 176.300 -0.029 0.000 1.217 466 M CA -0.702 54.579 55.300 -0.031 0.000 1.087 466 M CB 1.700 34.262 32.600 -0.063 0.000 1.609 466 M HN 0.398 nan 8.290 nan 0.000 0.467 467 V N 0.988 120.876 119.914 -0.043 0.000 3.185 467 V HA 0.195 4.314 4.120 -0.002 0.000 0.305 467 V C 1.027 177.080 176.094 -0.067 0.000 1.090 467 V CA -0.462 61.816 62.300 -0.037 0.000 1.107 467 V CB 0.426 32.230 31.823 -0.032 0.000 1.061 467 V HN 0.863 nan 8.190 nan 0.000 0.480 468 N N 1.050 119.719 118.700 -0.051 0.000 2.094 468 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 468 N C 1.726 177.174 175.510 -0.102 0.000 1.023 468 N CA 2.148 55.155 53.050 -0.072 0.000 0.857 468 N CB -0.844 37.624 38.487 -0.032 0.000 1.013 468 N HN 0.812 nan 8.380 nan 0.000 0.426 469 R N 1.240 121.691 120.500 -0.082 0.000 2.091 469 R HA -0.054 4.285 4.340 -0.002 0.000 0.238 469 R C 2.001 178.232 176.300 -0.114 0.000 1.136 469 R CA 1.413 57.460 56.100 -0.088 0.000 0.959 469 R CB -0.252 30.009 30.300 -0.066 0.000 0.856 469 R HN 0.378 nan 8.270 nan 0.000 0.437 470 E N -0.559 119.569 120.200 -0.121 0.000 2.106 470 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 470 E C 1.697 178.170 176.600 -0.211 0.000 0.984 470 E CA 1.255 57.568 56.400 -0.144 0.000 0.806 470 E CB 0.194 29.817 29.700 -0.128 0.000 0.750 470 E HN 0.223 nan 8.360 nan 0.000 0.458 471 V N 1.427 121.186 119.914 -0.260 0.000 2.343 471 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 471 V C 2.445 178.337 176.094 -0.336 0.000 1.051 471 V CA 1.490 63.531 62.300 -0.432 0.000 1.036 471 V CB -0.406 31.061 31.823 -0.594 0.000 0.654 471 V HN 0.321 nan 8.190 nan 0.000 0.451 472 L N -0.351 120.732 121.223 -0.233 0.000 2.095 472 L HA -0.106 4.233 4.340 -0.002 0.000 0.204 472 L C 2.254 179.040 176.870 -0.141 0.000 1.080 472 L CA 1.548 56.276 54.840 -0.187 0.000 0.759 472 L CB -0.385 41.575 42.059 -0.164 0.000 0.914 472 L HN 0.293 nan 8.230 nan 0.000 0.439 473 D N -0.560 119.764 120.400 -0.126 0.000 2.123 473 D HA -0.212 4.428 4.640 -0.002 0.000 0.196 473 D C 2.224 178.479 176.300 -0.075 0.000 0.992 473 D CA 1.086 55.031 54.000 -0.092 0.000 0.833 473 D CB -0.094 40.655 40.800 -0.086 0.000 0.954 473 D HN 0.327 nan 8.370 nan 0.000 0.455 474 Q N 0.094 119.832 119.800 -0.104 0.000 2.096 474 Q HA -0.006 4.333 4.340 -0.002 0.000 0.197 474 Q C 2.510 178.544 176.000 0.057 0.000 0.964 474 Q CA 0.363 56.127 55.803 -0.065 0.000 0.838 474 Q CB -0.367 28.242 28.738 -0.215 0.000 0.906 474 Q HN 0.226 nan 8.270 nan 0.000 0.444 475 V N 1.758 121.683 119.914 0.018 0.000 2.407 475 V HA -0.201 3.919 4.120 -0.002 0.000 0.248 475 V C 2.224 178.366 176.094 0.080 0.000 1.055 475 V CA 1.528 63.885 62.300 0.096 0.000 1.049 475 V CB -0.378 31.477 31.823 0.054 0.000 0.662 475 V HN 0.259 nan 8.190 nan 0.000 0.455 476 E N 0.432 120.640 120.200 0.012 0.000 2.110 476 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 476 E C 2.289 178.914 176.600 0.041 0.000 0.988 476 E CA 0.956 57.364 56.400 0.013 0.000 0.804 476 E CB -0.239 29.448 29.700 -0.022 0.000 0.745 476 E HN 0.544 nan 8.360 nan 0.000 0.458 477 R N -0.766 119.762 120.500 0.047 0.000 2.323 477 R HA 0.061 4.400 4.340 -0.002 0.000 0.198 477 R C 1.218 177.571 176.300 0.088 0.000 0.988 477 R CA 0.616 56.750 56.100 0.057 0.000 1.041 477 R CB 0.156 30.483 30.300 0.046 0.000 0.926 477 R HN 0.255 nan 8.270 nan 0.000 0.476 478 G N -0.300 108.567 108.800 0.111 0.000 2.175 478 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.244 478 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.244 478 G C -0.122 174.862 174.900 0.139 0.000 0.982 478 G CA -0.165 45.007 45.100 0.119 0.000 0.641 478 G HN 0.421 nan 8.290 nan 0.000 0.527 479 Y N 2.500 122.831 120.300 0.051 0.000 2.610 479 Y HA 0.513 5.062 4.550 -0.002 0.000 0.332 479 Y C 0.631 176.570 175.900 0.065 0.000 1.201 479 Y CA 0.150 58.283 58.100 0.055 0.000 1.465 479 Y CB 0.484 38.968 38.460 0.041 0.000 1.283 479 Y HN 0.214 nan 8.280 nan 0.000 0.563 480 R N 6.018 126.098 120.500 -0.700 0.000 2.725 480 R HA 0.319 4.658 4.340 -0.002 0.000 0.277 480 R C -0.815 174.997 176.300 -0.814 0.000 0.987 480 R CA -1.205 54.576 56.100 -0.532 0.000 0.901 480 R CB 1.742 31.957 30.300 -0.142 0.000 1.207 480 R HN 0.874 nan 8.270 nan 0.000 0.463 481 M N 4.081 123.328 119.600 -0.589 0.000 2.245 481 M HA 0.055 4.534 4.480 -0.002 0.000 0.335 481 M C -1.583 174.684 176.300 -0.056 0.000 1.155 481 M CA -0.315 54.775 55.300 -0.350 0.000 1.055 481 M CB 0.289 32.652 32.600 -0.395 0.000 1.670 481 M HN 0.240 nan 8.290 nan 0.000 0.447 482 P HA 0.107 nan 4.420 nan 0.000 0.293 482 P C -0.877 176.095 177.300 -0.545 0.000 1.304 482 P CA -0.749 62.223 63.100 -0.214 0.000 0.767 482 P CB 0.547 32.163 31.700 -0.140 0.000 1.247 483 C N 1.620 120.430 119.300 -0.816 0.000 2.638 483 C HA 0.206 4.665 4.460 -0.002 0.000 0.410 483 C C -1.931 172.887 174.990 -0.285 0.000 1.404 483 C CA -0.953 57.630 59.018 -0.725 0.000 1.651 483 C CB -1.758 25.715 27.740 -0.446 0.000 2.495 483 C HN 0.366 nan 8.230 nan 0.000 0.606 484 P HA 0.188 nan 4.420 nan 0.000 0.267 484 P C -2.464 174.798 177.300 -0.063 0.000 1.200 484 P CA -0.578 62.467 63.100 -0.092 0.000 0.772 484 P CB -0.152 31.515 31.700 -0.054 0.000 0.855 485 P HA -0.099 nan 4.420 nan 0.000 0.261 485 P C 0.198 177.497 177.300 -0.002 0.000 1.173 485 P CA 0.874 63.960 63.100 -0.024 0.000 0.760 485 P CB -0.060 31.629 31.700 -0.019 0.000 0.783 486 E N -1.595 118.612 120.200 0.011 0.000 3.799 486 E HA -0.277 4.072 4.350 -0.002 0.000 0.320 486 E C 0.131 176.772 176.600 0.069 0.000 0.760 486 E CA 0.439 56.864 56.400 0.042 0.000 1.153 486 E CB -1.611 28.118 29.700 0.049 0.000 1.589 486 E HN 0.532 nan 8.360 nan 0.000 0.448 487 C N 1.711 121.036 119.300 0.041 0.000 2.514 487 C HA 0.367 4.826 4.460 -0.002 0.000 0.392 487 C C -1.995 173.046 174.990 0.084 0.000 1.294 487 C CA -1.660 57.393 59.018 0.057 0.000 1.957 487 C CB -0.129 27.621 27.740 0.017 0.000 2.541 487 C HN 0.023 nan 8.230 nan 0.000 0.569 488 P HA 0.222 nan 4.420 nan 0.000 0.266 488 P C 0.750 178.129 177.300 0.132 0.000 1.195 488 P CA 0.806 63.996 63.100 0.150 0.000 0.768 488 P CB 0.467 32.301 31.700 0.224 0.000 0.838 489 E N 1.520 121.787 120.200 0.111 0.000 2.160 489 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 489 E C 1.856 178.534 176.600 0.129 0.000 0.991 489 E CA 2.143 58.614 56.400 0.118 0.000 0.810 489 E CB -1.419 28.332 29.700 0.085 0.000 0.742 489 E HN 0.602 nan 8.360 nan 0.000 0.466 490 S N -0.075 115.712 115.700 0.145 0.000 2.387 490 S HA -0.027 4.442 4.470 -0.002 0.000 0.226 490 S C 2.090 176.839 174.600 0.248 0.000 1.026 490 S CA 1.190 59.501 58.200 0.184 0.000 0.972 490 S CB -0.240 63.068 63.200 0.181 0.000 0.814 490 S HN 0.366 nan 8.310 nan 0.000 0.477 491 L N 1.987 123.363 121.223 0.255 0.000 2.093 491 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 491 L C 2.497 179.377 176.870 0.016 0.000 1.085 491 L CA 1.918 56.833 54.840 0.124 0.000 0.755 491 L CB -1.103 40.964 42.059 0.013 0.000 0.904 491 L HN 0.561 nan 8.230 nan 0.000 0.435 492 H N -1.677 117.356 119.070 -0.061 0.000 2.462 492 H HA -0.136 4.420 4.556 -0.001 0.000 0.292 492 H C 1.564 176.780 175.328 -0.185 0.000 1.049 492 H CA 1.220 57.189 56.048 -0.131 0.000 1.334 492 H CB 0.373 30.094 29.762 -0.067 0.000 1.404 492 H HN 0.438 nan 8.280 nan 0.000 0.544 493 D N 0.423 120.712 120.400 -0.185 0.000 2.178 493 D HA -0.141 4.498 4.640 -0.002 0.000 0.202 493 D C 2.322 178.410 176.300 -0.354 0.000 0.974 493 D CA 0.523 54.366 54.000 -0.262 0.000 0.841 493 D CB -0.125 40.609 40.800 -0.109 0.000 0.953 493 D HN 0.359 nan 8.370 nan 0.000 0.478 494 L N -0.172 120.859 121.223 -0.319 0.000 2.072 494 L HA -0.002 4.337 4.340 -0.002 0.000 0.205 494 L C 2.252 178.802 176.870 -0.534 0.000 1.079 494 L CA 1.331 55.927 54.840 -0.407 0.000 0.752 494 L CB -0.416 41.415 42.059 -0.380 0.000 0.906 494 L HN 0.082 nan 8.230 nan 0.000 0.436 495 M N -1.585 117.620 119.600 -0.659 0.000 2.088 495 M HA -0.339 4.140 4.480 -0.002 0.000 0.256 495 M C 2.401 177.761 176.300 -1.567 0.000 1.071 495 M CA 2.239 56.808 55.300 -1.217 0.000 1.097 495 M CB -0.972 30.895 32.600 -1.220 0.000 1.315 495 M HN 0.382 nan 8.290 nan 0.000 0.406 496 C N 0.149 118.826 119.300 -1.038 0.000 2.422 496 C HA -0.137 4.322 4.460 -0.002 0.000 0.279 496 C C 2.701 177.417 174.990 -0.457 0.000 1.305 496 C CA 0.814 59.448 59.018 -0.639 0.000 1.757 496 C CB -1.148 26.300 27.740 -0.486 0.000 1.962 496 C HN 0.566 nan 8.230 nan 0.000 0.499 497 Q N -0.753 118.772 119.800 -0.458 0.000 2.084 497 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 497 Q C 2.306 178.102 176.000 -0.340 0.000 0.978 497 Q CA 1.718 57.316 55.803 -0.342 0.000 0.844 497 Q CB -0.340 28.196 28.738 -0.336 0.000 0.898 497 Q HN 0.698 nan 8.270 nan 0.000 0.426 498 C N -0.356 118.644 119.300 -0.499 0.000 2.419 498 C HA -0.117 4.342 4.460 -0.002 0.000 0.283 498 C C 1.280 176.055 174.990 -0.359 0.000 1.373 498 C CA 0.179 58.932 59.018 -0.442 0.000 1.781 498 C CB -0.848 26.543 27.740 -0.583 0.000 1.886 498 C HN 0.613 nan 8.230 nan 0.000 0.520 499 W N 1.063 122.085 121.300 -0.464 0.000 3.067 499 W HA 0.324 4.983 4.660 -0.002 0.000 0.417 499 W C 0.695 177.069 176.519 -0.242 0.000 1.029 499 W CA -1.008 55.856 57.345 -0.801 0.000 1.992 499 W CB -0.985 27.840 29.460 -1.059 0.000 1.122 499 W HN 0.313 nan 8.180 nan 0.000 0.681 500 R N 1.315 121.870 120.500 0.092 0.000 2.640 500 R HA -0.041 4.298 4.340 -0.002 0.000 0.270 500 R C 1.674 178.145 176.300 0.285 0.000 1.024 500 R CA 0.261 56.440 56.100 0.132 0.000 1.085 500 R CB 1.021 31.345 30.300 0.039 0.000 0.963 500 R HN 0.026 nan 8.270 nan 0.000 0.426 501 K N 1.664 122.200 120.400 0.226 0.000 2.026 501 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 501 K C -0.134 176.553 176.600 0.145 0.000 1.048 501 K CA 1.376 57.790 56.287 0.211 0.000 0.929 501 K CB 0.201 32.783 32.500 0.135 0.000 0.713 501 K HN 0.524 nan 8.250 nan 0.000 0.439 502 D N 1.167 121.625 120.400 0.097 0.000 2.316 502 D HA 0.049 4.688 4.640 -0.002 0.000 0.245 502 D C -1.939 174.402 176.300 0.068 0.000 1.171 502 D CA -1.605 52.432 54.000 0.062 0.000 0.856 502 D CB 1.573 42.391 40.800 0.030 0.000 1.090 502 D HN 0.090 nan 8.370 nan 0.000 0.476 503 P HA -0.177 nan 4.420 nan 0.000 0.216 503 P C 1.407 178.727 177.300 0.033 0.000 1.150 503 P CA 1.019 64.163 63.100 0.074 0.000 0.837 503 P CB 0.229 31.965 31.700 0.061 0.000 0.786 504 E N 0.279 120.489 120.200 0.016 0.000 2.333 504 E HA -0.200 4.149 4.350 -0.002 0.000 0.198 504 E C 0.993 177.578 176.600 -0.025 0.000 1.007 504 E CA 1.205 57.603 56.400 -0.004 0.000 0.845 504 E CB -0.743 28.954 29.700 -0.005 0.000 0.766 504 E HN 0.283 nan 8.360 nan 0.000 0.507 505 E N 0.981 121.168 120.200 -0.022 0.000 2.479 505 E HA 0.104 4.453 4.350 -0.002 0.000 0.193 505 E C 0.217 176.766 176.600 -0.084 0.000 1.049 505 E CA -0.018 56.350 56.400 -0.052 0.000 0.870 505 E CB 0.130 29.806 29.700 -0.039 0.000 0.944 505 E HN 0.295 nan 8.360 nan 0.000 0.492 506 R N 2.073 122.535 120.500 -0.064 0.000 2.594 506 R HA 0.165 4.504 4.340 -0.002 0.000 0.272 506 R C -2.126 174.067 176.300 -0.178 0.000 1.074 506 R CA -1.465 54.569 56.100 -0.109 0.000 1.105 506 R CB -0.213 30.058 30.300 -0.048 0.000 1.008 506 R HN -0.062 nan 8.270 nan 0.000 0.472 507 P HA -0.030 nan 4.420 nan 0.000 0.270 507 P C -0.250 176.907 177.300 -0.238 0.000 1.223 507 P CA -0.279 62.647 63.100 -0.290 0.000 0.785 507 P CB 0.446 31.948 31.700 -0.330 0.000 0.923 508 T N -1.740 112.728 114.554 -0.144 0.000 2.828 508 T HA 0.193 4.542 4.350 -0.002 0.000 0.290 508 T C 1.047 175.652 174.700 -0.157 0.000 1.019 508 T CA -0.148 61.884 62.100 -0.114 0.000 1.031 508 T CB -0.124 68.755 68.868 0.018 0.000 1.001 508 T HN 0.109 nan 8.240 nan 0.000 0.531 509 F N 0.911 120.842 119.950 -0.032 0.000 2.216 509 F HA 0.092 4.618 4.527 -0.002 0.000 0.300 509 F C 3.099 178.874 175.800 -0.042 0.000 1.085 509 F CA 1.712 59.650 58.000 -0.105 0.000 1.326 509 F CB -1.307 37.608 39.000 -0.142 0.000 1.027 509 F HN 0.875 nan 8.300 nan 0.000 0.497 510 E N -0.067 120.235 120.200 0.171 0.000 2.058 510 E HA -0.311 4.038 4.350 -0.002 0.000 0.194 510 E C 1.961 178.627 176.600 0.109 0.000 0.997 510 E CA 1.752 58.227 56.400 0.125 0.000 0.801 510 E CB -1.811 27.957 29.700 0.113 0.000 0.746 510 E HN 0.626 nan 8.360 nan 0.000 0.450 511 Y N 0.720 121.030 120.300 0.016 0.000 2.128 511 Y HA -0.125 4.424 4.550 -0.002 0.000 0.284 511 Y C 2.330 178.254 175.900 0.039 0.000 1.154 511 Y CA 2.123 60.231 58.100 0.012 0.000 1.149 511 Y CB -0.267 38.168 38.460 -0.042 0.000 0.976 511 Y HN 0.192 nan 8.280 nan 0.000 0.505 512 L N 0.140 121.394 121.223 0.052 0.000 2.046 512 L HA -0.272 4.067 4.340 -0.002 0.000 0.208 512 L C 2.745 179.641 176.870 0.043 0.000 1.077 512 L CA 1.893 56.739 54.840 0.010 0.000 0.747 512 L CB -0.726 41.274 42.059 -0.098 0.000 0.896 512 L HN 0.341 nan 8.230 nan 0.000 0.432 513 Q N -0.016 119.809 119.800 0.042 0.000 2.030 513 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 513 Q C 2.296 178.319 176.000 0.038 0.000 0.986 513 Q CA 2.011 57.851 55.803 0.061 0.000 0.843 513 Q CB -0.102 28.676 28.738 0.067 0.000 0.904 513 Q HN 0.533 nan 8.270 nan 0.000 0.420 514 A N 0.195 123.007 122.820 -0.013 0.000 1.898 514 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 514 A C 1.852 179.400 177.584 -0.060 0.000 1.181 514 A CA 1.269 53.283 52.037 -0.038 0.000 0.620 514 A CB -0.982 17.983 19.000 -0.058 0.000 0.819 514 A HN 0.614 nan 8.150 nan 0.000 0.442 515 F N 0.456 120.228 119.950 -0.297 0.000 2.171 515 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 515 F C 1.824 177.593 175.800 -0.051 0.000 1.090 515 F CA 1.707 59.555 58.000 -0.254 0.000 1.293 515 F CB -0.166 38.562 39.000 -0.454 0.000 1.013 515 F HN 0.140 nan 8.300 nan 0.000 0.486 516 L N -0.108 121.198 121.223 0.138 0.000 2.072 516 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 516 L C 2.358 179.253 176.870 0.043 0.000 1.079 516 L CA 1.357 56.252 54.840 0.090 0.000 0.752 516 L CB -0.689 41.467 42.059 0.161 0.000 0.906 516 L HN 0.114 nan 8.230 nan 0.000 0.436 517 E N 0.083 120.308 120.200 0.043 0.000 2.085 517 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 517 E C 1.296 177.914 176.600 0.031 0.000 0.994 517 E CA 1.397 57.827 56.400 0.050 0.000 0.801 517 E CB -0.032 29.691 29.700 0.038 0.000 0.743 517 E HN 0.417 nan 8.360 nan 0.000 0.453 518 D N -0.649 119.723 120.400 -0.047 0.000 2.355 518 D HA -0.061 4.578 4.640 -0.002 0.000 0.218 518 D C 1.204 177.407 176.300 -0.162 0.000 1.004 518 D CA 0.132 54.078 54.000 -0.090 0.000 0.880 518 D CB -0.126 40.597 40.800 -0.129 0.000 0.911 518 D HN 0.160 nan 8.370 nan 0.000 0.528 519 Y N 0.676 120.753 120.300 -0.372 0.000 2.062 519 Y HA -0.325 4.224 4.550 -0.001 0.000 0.276 519 Y C 1.432 176.992 175.900 -0.567 0.000 1.189 519 Y CA 1.757 59.479 58.100 -0.629 0.000 1.130 519 Y CB -0.471 37.535 38.460 -0.757 0.000 0.959 519 Y HN -0.060 nan 8.280 nan 0.000 0.499 520 F N -1.260 118.644 119.950 -0.077 0.000 2.802 520 F HA -0.010 4.515 4.527 -0.002 0.000 0.300 520 F C 1.949 177.686 175.800 -0.104 0.000 1.168 520 F CA 1.131 59.073 58.000 -0.096 0.000 1.433 520 F CB -0.251 38.752 39.000 0.005 0.000 1.115 520 F HN -0.028 nan 8.300 nan 0.000 0.582 521 T N -2.669 111.863 114.554 -0.037 0.000 3.056 521 T HA 0.002 4.351 4.350 -0.002 0.000 0.243 521 T C 2.003 176.630 174.700 -0.121 0.000 0.995 521 T CA 0.720 62.792 62.100 -0.047 0.000 1.091 521 T CB 0.096 68.954 68.868 -0.017 0.000 0.990 521 T HN 0.015 nan 8.240 nan 0.000 0.464 522 S N 0.691 116.269 115.700 -0.204 0.000 2.470 522 S HA 0.085 4.554 4.470 -0.002 0.000 0.222 522 S C 1.848 176.294 174.600 -0.256 0.000 1.024 522 S CA 0.662 58.743 58.200 -0.199 0.000 0.931 522 S CB 0.116 63.194 63.200 -0.205 0.000 0.791 522 S HN 0.442 nan 8.310 nan 0.000 0.513 523 T N 0.370 114.664 114.554 -0.434 0.000 3.174 523 T HA 0.206 4.555 4.350 -0.002 0.000 0.252 523 T C 0.072 174.465 174.700 -0.512 0.000 0.984 523 T CA 0.095 61.885 62.100 -0.517 0.000 1.113 523 T CB 0.268 68.604 68.868 -0.886 0.000 1.088 523 T HN 0.000 nan 8.240 nan 0.000 0.442 524 E N 2.070 121.852 120.200 -0.698 0.000 3.406 524 E HA 0.233 4.582 4.350 -0.002 0.000 0.210 524 E C -2.115 174.417 176.600 -0.113 0.000 1.167 524 E CA -1.730 54.443 56.400 -0.379 0.000 1.132 524 E CB 1.301 30.748 29.700 -0.422 0.000 1.309 524 E HN 0.320 nan 8.360 nan 0.000 0.424 525 P HA -0.084 nan 4.420 nan 0.000 0.233 525 P C 0.903 178.254 177.300 0.086 0.000 1.167 525 P CA 0.868 63.986 63.100 0.030 0.000 0.770 525 P CB 0.330 32.024 31.700 -0.011 0.000 0.837 526 Q N -0.891 118.955 119.800 0.078 0.000 2.198 526 Q HA 0.081 4.420 4.340 -0.002 0.000 0.209 526 Q C 0.410 176.471 176.000 0.101 0.000 0.848 526 Q CA -0.735 55.110 55.803 0.070 0.000 0.974 526 Q CB -1.402 27.353 28.738 0.028 0.000 1.115 526 Q HN 0.394 nan 8.270 nan 0.000 0.494 527 Y N 2.411 122.769 120.300 0.096 0.000 2.969 527 Y HA 0.092 4.641 4.550 -0.002 0.000 0.339 527 Y C 0.051 176.020 175.900 0.114 0.000 1.272 527 Y CA 0.751 58.947 58.100 0.160 0.000 1.577 527 Y CB 0.659 39.343 38.460 0.373 0.000 1.234 527 Y HN 0.327 nan 8.280 nan 0.000 0.590 528 Q N 7.747 126.966 119.800 -0.968 0.000 2.397 528 Q HA 0.378 4.717 4.340 -0.002 0.000 0.275 528 Q C -2.625 172.747 176.000 -1.046 0.000 1.090 528 Q CA -2.139 53.154 55.803 -0.850 0.000 0.809 528 Q CB 1.934 30.472 28.738 -0.334 0.000 1.362 528 Q HN 0.544 nan 8.270 nan 0.000 0.431 529 P HA 0.175 nan 4.420 nan 0.000 0.271 529 P C -0.296 176.944 177.300 -0.100 0.000 1.216 529 P CA 0.158 63.151 63.100 -0.179 0.000 0.776 529 P CB 0.895 32.580 31.700 -0.025 0.000 0.881 530 G N 0.516 109.312 108.800 -0.005 0.000 3.119 530 G HA2 0.490 4.449 3.960 -0.002 0.000 0.206 530 G HA3 0.490 4.449 3.960 -0.002 0.000 0.206 530 G C 1.014 175.918 174.900 0.006 0.000 1.313 530 G CA 0.135 45.233 45.100 -0.005 0.000 1.010 530 G HN 0.378 nan 8.290 nan 0.000 0.578 531 E N -0.638 119.561 120.200 -0.002 0.000 2.150 531 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 531 E C 1.736 178.326 176.600 -0.016 0.000 0.985 531 E CA 1.761 58.153 56.400 -0.013 0.000 0.814 531 E CB -0.382 29.306 29.700 -0.020 0.000 0.752 531 E HN 0.478 nan 8.360 nan 0.000 0.466 532 N N -1.846 116.856 118.700 0.003 0.000 2.474 532 N HA 0.241 4.980 4.740 -0.002 0.000 0.224 532 N C 0.460 175.991 175.510 0.035 0.000 1.092 532 N CA 0.053 53.103 53.050 0.001 0.000 0.844 532 N CB 0.953 39.437 38.487 -0.005 0.000 1.381 532 N HN 0.264 nan 8.380 nan 0.000 0.458 533 L N 0.000 121.268 121.223 0.075 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.922 54.840 0.136 0.000 0.813 533 L CB 0.000 42.138 42.059 0.132 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502