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 1z3u_1_B DATA FIRST_RESID 280 DATA SEQUENCE SFRDcAEVFK SGHTTNGIYT LTFPNSTEEI KAYcDMEAGG GGWTIIQRRE DATA SEQUENCE DGSVDFQRTW KEYKVGFGNP SGEYWLGNEF VSQLTNQQRY VLKIHLKDWE DATA SEQUENCE GNEAYSLYEH FYLSSEELNY RIHLKGLTGT AGKISSISQP GNDFSTKDGD DATA SEQUENCE NDKCICKcSQ MLTGGWWFDA cGPSNLNGMY YPQRQNTNKA NGIKWAAWKG DATA SEQUENCE SGYSLKATTM MIRPAD 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 280 S HA 0.000 nan 4.470 nan 0.000 0.327 280 S C 0.000 174.233 174.600 -0.611 0.000 1.055 280 S CA 0.000 57.908 58.200 -0.486 0.000 1.107 280 S CB 0.000 63.097 63.200 -0.172 0.000 0.593 281 F N 1.297 121.261 119.950 0.023 0.000 2.551 281 F HA 0.681 5.207 4.527 -0.000 0.000 0.316 281 F C 1.579 177.422 175.800 0.072 0.000 1.089 281 F CA -1.196 56.819 58.000 0.024 0.000 0.915 281 F CB 1.923 40.909 39.000 -0.023 0.000 1.186 281 F HN 0.748 nan 8.300 nan 0.000 0.456 282 R N 0.018 120.683 120.500 0.275 0.000 2.075 282 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 282 R C -0.567 175.888 176.300 0.259 0.000 1.114 282 R CA 1.526 57.763 56.100 0.229 0.000 0.972 282 R CB 0.084 30.480 30.300 0.160 0.000 0.869 282 R HN 0.927 nan 8.270 nan 0.000 0.437 283 D N -3.734 116.796 120.400 0.216 0.000 2.752 283 D HA 0.080 4.720 4.640 -0.000 0.000 0.313 283 D C 0.204 176.546 176.300 0.070 0.000 1.225 283 D CA -0.728 53.383 54.000 0.185 0.000 0.976 283 D CB 0.488 41.416 40.800 0.213 0.000 1.443 283 D HN -0.167 nan 8.370 nan 0.000 0.515 284 c N -0.207 118.419 118.600 0.043 0.000 2.432 284 c HA 0.255 4.825 4.570 -0.000 0.000 0.282 284 c C 2.557 176.579 174.090 -0.114 0.000 1.388 284 c CA 1.138 57.422 56.329 -0.075 0.000 1.777 284 c CB -1.569 40.950 42.510 0.014 0.000 1.882 284 c HN 0.702 nan 8.230 nan 0.000 0.520 285 A N 0.274 123.050 122.820 -0.074 0.000 1.929 285 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 285 A C 2.094 179.643 177.584 -0.059 0.000 1.176 285 A CA 1.581 53.555 52.037 -0.106 0.000 0.628 285 A CB -0.510 18.400 19.000 -0.150 0.000 0.816 285 A HN 0.657 nan 8.150 nan 0.000 0.444 286 E N -0.287 119.879 120.200 -0.057 0.000 2.152 286 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 286 E C 1.750 178.188 176.600 -0.270 0.000 0.983 286 E CA 1.107 57.489 56.400 -0.029 0.000 0.818 286 E CB -0.029 29.742 29.700 0.119 0.000 0.758 286 E HN 0.327 nan 8.360 nan 0.000 0.467 287 V N 0.621 120.193 119.914 -0.570 0.000 2.358 287 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 287 V C 1.929 177.688 176.094 -0.559 0.000 1.047 287 V CA 1.661 63.266 62.300 -1.157 0.000 1.035 287 V CB -0.542 30.574 31.823 -1.178 0.000 0.658 287 V HN 0.336 nan 8.190 nan 0.000 0.452 288 F N 1.384 121.082 119.950 -0.420 0.000 2.084 288 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 288 F C 2.285 177.986 175.800 -0.166 0.000 1.111 288 F CA 1.730 59.581 58.000 -0.248 0.000 1.224 288 F CB -0.205 38.673 39.000 -0.203 0.000 0.991 288 F HN -0.053 nan 8.300 nan 0.000 0.471 289 K N -0.033 120.397 120.400 0.050 0.000 2.585 289 K HA -0.096 4.223 4.320 -0.000 0.000 0.194 289 K C 1.562 178.115 176.600 -0.077 0.000 1.037 289 K CA 1.000 57.284 56.287 -0.005 0.000 0.964 289 K CB -0.396 32.131 32.500 0.045 0.000 0.787 289 K HN 0.377 nan 8.250 nan 0.000 0.488 290 S N -1.926 113.709 115.700 -0.109 0.000 2.539 290 S HA 0.226 4.696 4.470 -0.000 0.000 0.221 290 S C 1.197 175.737 174.600 -0.100 0.000 0.987 290 S CA 0.196 58.386 58.200 -0.015 0.000 0.929 290 S CB 0.940 64.234 63.200 0.156 0.000 0.832 290 S HN 0.360 nan 8.310 nan 0.000 0.492 291 G N 0.869 109.512 108.800 -0.261 0.000 2.316 291 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.203 291 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.203 291 G C -0.310 174.318 174.900 -0.454 0.000 0.999 291 G CA -0.357 44.524 45.100 -0.365 0.000 0.649 291 G HN 0.645 nan 8.290 nan 0.000 0.489 292 H N 1.263 120.163 119.070 -0.282 0.000 3.004 292 H HA 0.577 5.133 4.556 -0.000 0.000 0.267 292 H C 0.768 175.941 175.328 -0.260 0.000 1.165 292 H CA 1.004 56.937 56.048 -0.192 0.000 1.450 292 H CB 1.379 31.030 29.762 -0.186 0.000 1.488 292 H HN 0.100 nan 8.280 nan 0.000 0.478 293 T N 2.319 116.793 114.554 -0.133 0.000 3.293 293 T HA 0.117 4.467 4.350 -0.000 0.000 0.276 293 T C 0.065 174.842 174.700 0.128 0.000 1.003 293 T CA -0.360 61.689 62.100 -0.084 0.000 0.916 293 T CB -0.250 68.447 68.868 -0.286 0.000 1.134 293 T HN 0.637 nan 8.240 nan 0.000 0.530 294 T N 1.185 115.842 114.554 0.172 0.000 2.876 294 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 294 T C -0.352 174.455 174.700 0.180 0.000 1.014 294 T CA -0.705 61.490 62.100 0.158 0.000 0.986 294 T CB 0.804 69.733 68.868 0.103 0.000 1.021 294 T HN 0.193 nan 8.240 nan 0.000 0.458 295 N N 1.873 120.649 118.700 0.127 0.000 2.407 295 N HA 0.533 5.273 4.740 -0.000 0.000 0.250 295 N C 0.392 175.803 175.510 -0.165 0.000 1.236 295 N CA 1.282 54.363 53.050 0.052 0.000 0.879 295 N CB 0.692 39.299 38.487 0.201 0.000 1.088 295 N HN 1.091 nan 8.380 nan 0.000 0.450 296 G N -0.018 108.381 108.800 -0.669 0.000 2.352 296 G HA2 0.124 4.084 3.960 -0.000 0.000 0.302 296 G HA3 0.124 4.084 3.960 -0.000 0.000 0.302 296 G C -1.066 173.349 174.900 -0.809 0.000 1.370 296 G CA -1.001 43.653 45.100 -0.743 0.000 0.918 296 G HN 0.430 nan 8.290 nan 0.000 0.610 297 I N 0.478 120.725 120.570 -0.538 0.000 2.588 297 I HA 0.397 4.567 4.170 -0.000 0.000 0.283 297 I C -0.290 175.551 176.117 -0.460 0.000 1.119 297 I CA 0.053 61.154 61.300 -0.332 0.000 1.419 297 I CB 0.519 38.406 38.000 -0.189 0.000 1.394 297 I HN 0.434 nan 8.210 nan 0.000 0.562 298 Y N 2.526 122.757 120.300 -0.116 0.000 2.609 298 Y HA 0.346 4.896 4.550 -0.000 0.000 0.342 298 Y C 0.115 175.990 175.900 -0.040 0.000 1.058 298 Y CA -0.825 57.230 58.100 -0.076 0.000 1.055 298 Y CB 2.132 40.538 38.460 -0.088 0.000 1.292 298 Y HN 0.324 nan 8.280 nan 0.000 0.476 299 T N 3.948 118.615 114.554 0.188 0.000 2.743 299 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 299 T C -0.506 174.279 174.700 0.142 0.000 0.972 299 T CA -0.507 61.654 62.100 0.102 0.000 0.967 299 T CB -0.093 68.813 68.868 0.064 0.000 0.926 299 T HN 0.282 nan 8.240 nan 0.000 0.459 300 L N 2.947 124.210 121.223 0.067 0.000 2.334 300 L HA 0.758 5.098 4.340 -0.000 0.000 0.270 300 L C 0.732 177.640 176.870 0.063 0.000 1.018 300 L CA -1.068 53.836 54.840 0.106 0.000 0.811 300 L CB 1.856 43.980 42.059 0.109 0.000 1.271 300 L HN 0.621 nan 8.230 nan 0.000 0.443 301 T N -2.139 112.511 114.554 0.160 0.000 2.863 301 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 301 T C -0.384 174.541 174.700 0.375 0.000 1.009 301 T CA -0.593 61.639 62.100 0.222 0.000 0.989 301 T CB 0.879 69.833 68.868 0.144 0.000 1.004 301 T HN 0.177 nan 8.240 nan 0.000 0.455 302 F N 3.231 123.310 119.950 0.216 0.000 2.602 302 F HA 0.197 4.724 4.527 -0.000 0.000 0.367 302 F C -0.856 175.055 175.800 0.185 0.000 1.126 302 F CA -1.230 56.958 58.000 0.312 0.000 1.321 302 F CB -0.031 39.103 39.000 0.224 0.000 1.094 302 F HN 0.529 nan 8.300 nan 0.000 0.594 303 P HA -0.339 nan 4.420 nan 0.000 0.247 303 P C 0.138 177.523 177.300 0.141 0.000 0.799 303 P CA 1.735 64.926 63.100 0.151 0.000 1.118 303 P CB 0.097 31.861 31.700 0.107 0.000 0.760 304 N N -1.099 117.675 118.700 0.123 0.000 2.575 304 N HA 0.159 4.899 4.740 -0.000 0.000 0.275 304 N C 0.048 175.616 175.510 0.096 0.000 1.202 304 N CA 0.228 53.333 53.050 0.091 0.000 0.945 304 N CB -0.031 38.496 38.487 0.065 0.000 1.247 304 N HN 0.105 nan 8.380 nan 0.000 0.510 305 S N -1.292 114.488 115.700 0.133 0.000 2.715 305 S HA 0.370 4.840 4.470 -0.000 0.000 0.307 305 S C 1.016 175.669 174.600 0.088 0.000 1.119 305 S CA -0.401 57.864 58.200 0.109 0.000 0.937 305 S CB 1.755 65.035 63.200 0.134 0.000 1.150 305 S HN 0.096 nan 8.310 nan 0.000 0.521 306 T N 0.314 114.892 114.554 0.040 0.000 3.037 306 T HA 0.225 4.575 4.350 -0.000 0.000 0.251 306 T C 0.454 175.162 174.700 0.013 0.000 1.079 306 T CA 0.172 62.285 62.100 0.022 0.000 1.067 306 T CB -0.445 68.422 68.868 -0.001 0.000 0.948 306 T HN 0.644 nan 8.240 nan 0.000 0.496 307 E N 1.684 121.868 120.200 -0.026 0.000 2.384 307 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 307 E C -0.396 176.263 176.600 0.099 0.000 1.012 307 E CA 0.155 56.495 56.400 -0.099 0.000 0.901 307 E CB 0.530 29.945 29.700 -0.475 0.000 0.967 307 E HN 0.513 nan 8.360 nan 0.000 0.435 308 E N 3.079 123.318 120.200 0.066 0.000 2.259 308 E HA 0.664 5.014 4.350 -0.000 0.000 0.257 308 E C -0.572 176.077 176.600 0.082 0.000 0.998 308 E CA -0.954 55.502 56.400 0.094 0.000 0.866 308 E CB 1.932 31.651 29.700 0.030 0.000 1.220 308 E HN 0.470 nan 8.360 nan 0.000 0.415 309 I N 0.152 120.698 120.570 -0.039 0.000 2.785 309 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 309 I C -1.851 174.169 176.117 -0.161 0.000 1.446 309 I CA -0.552 60.665 61.300 -0.138 0.000 1.028 309 I CB 1.645 39.422 38.000 -0.373 0.000 1.349 309 I HN 0.333 nan 8.210 nan 0.000 0.438 310 K N 5.700 126.028 120.400 -0.119 0.000 2.213 310 K HA 0.804 5.123 4.320 -0.000 0.000 0.270 310 K C -0.923 175.612 176.600 -0.108 0.000 1.002 310 K CA -0.430 55.799 56.287 -0.097 0.000 0.868 310 K CB 1.842 34.285 32.500 -0.096 0.000 1.093 310 K HN 0.570 nan 8.250 nan 0.000 0.454 311 A N 2.824 125.624 122.820 -0.033 0.000 2.435 311 A HA 0.349 4.669 4.320 -0.000 0.000 0.304 311 A C -1.806 175.853 177.584 0.127 0.000 1.064 311 A CA -0.679 51.396 52.037 0.063 0.000 0.727 311 A CB 0.690 19.789 19.000 0.165 0.000 1.284 311 A HN 0.711 nan 8.150 nan 0.000 0.415 312 Y N 0.943 121.291 120.300 0.080 0.000 2.359 312 Y HA 0.432 4.982 4.550 -0.000 0.000 0.330 312 Y C -0.081 175.949 175.900 0.217 0.000 1.143 312 Y CA -0.276 57.898 58.100 0.124 0.000 1.318 312 Y CB 0.675 39.208 38.460 0.122 0.000 1.234 312 Y HN 0.693 nan 8.280 nan 0.000 0.522 313 c N 6.078 124.676 118.600 -0.003 0.000 2.329 313 c HA 0.235 4.805 4.570 -0.000 0.000 0.329 313 c C -0.396 173.813 174.090 0.199 0.000 1.275 313 c CA -0.958 55.471 56.329 0.165 0.000 1.726 313 c CB 0.543 43.131 42.510 0.130 0.000 2.291 313 c HN 0.729 nan 8.230 nan 0.000 0.514 314 D N 3.549 124.162 120.400 0.356 0.000 2.467 314 D HA 0.276 4.916 4.640 -0.000 0.000 0.220 314 D C 0.589 177.059 176.300 0.283 0.000 1.103 314 D CA -0.221 54.000 54.000 0.367 0.000 0.886 314 D CB 0.701 41.691 40.800 0.318 0.000 1.025 314 D HN 0.381 nan 8.370 nan 0.000 0.514 315 M N 1.670 121.407 119.600 0.227 0.000 2.492 315 M HA 0.108 4.588 4.480 -0.000 0.000 0.255 315 M C 0.419 176.830 176.300 0.185 0.000 1.139 315 M CA 0.418 55.840 55.300 0.203 0.000 1.096 315 M CB -0.024 32.775 32.600 0.332 0.000 1.360 315 M HN 0.303 nan 8.290 nan 0.000 0.480 316 E N 1.035 121.342 120.200 0.179 0.000 2.598 316 E HA 0.524 4.874 4.350 -0.000 0.000 0.233 316 E C -0.517 176.146 176.600 0.105 0.000 1.173 316 E CA -0.319 56.164 56.400 0.139 0.000 1.473 316 E CB 0.391 30.168 29.700 0.128 0.000 1.398 316 E HN 0.236 nan 8.360 nan 0.000 0.431 317 A N -0.694 122.196 122.820 0.116 0.000 2.540 317 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 317 A C 0.669 178.348 177.584 0.157 0.000 1.056 317 A CA -0.214 51.872 52.037 0.082 0.000 0.700 317 A CB 0.974 19.988 19.000 0.023 0.000 1.280 317 A HN 0.262 nan 8.150 nan 0.000 0.398 318 G N 0.414 109.261 108.800 0.079 0.000 2.244 318 G HA2 0.135 4.095 3.960 -0.000 0.000 0.274 318 G HA3 0.135 4.095 3.960 -0.000 0.000 0.274 318 G C 1.735 176.705 174.900 0.116 0.000 1.002 318 G CA 1.966 47.145 45.100 0.132 0.000 0.740 318 G HN 2.957 nan 8.290 nan 0.000 0.516 319 G N -2.562 106.244 108.800 0.009 0.000 2.201 319 G HA2 0.426 4.386 3.960 -0.000 0.000 0.212 319 G HA3 0.426 4.386 3.960 -0.000 0.000 0.212 319 G C 1.591 176.230 174.900 -0.434 0.000 0.994 319 G CA 0.565 45.573 45.100 -0.155 0.000 0.644 319 G HN 2.827 nan 8.290 nan 0.000 0.508 320 G N -0.692 107.933 108.800 -0.292 0.000 2.693 320 G HA2 0.432 4.392 3.960 -0.000 0.000 0.226 320 G HA3 0.432 4.392 3.960 -0.000 0.000 0.226 320 G C 1.591 176.028 174.900 -0.771 0.000 1.354 320 G CA 1.482 46.282 45.100 -0.500 0.000 0.873 320 G HN 2.459 nan 8.290 nan 0.000 0.562 321 G N -2.237 106.176 108.800 -0.646 0.000 2.155 321 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 321 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 321 G C 0.475 175.183 174.900 -0.320 0.000 0.983 321 G CA 1.147 45.971 45.100 -0.460 0.000 0.676 321 G HN 1.492 nan 8.290 nan 0.000 0.528 322 W N 0.873 122.120 121.300 -0.089 0.000 2.311 322 W HA 0.544 5.204 4.660 -0.000 0.000 0.310 322 W C 0.507 177.057 176.519 0.052 0.000 1.274 322 W CA -0.273 57.065 57.345 -0.011 0.000 1.215 322 W CB 1.006 30.461 29.460 -0.009 0.000 1.227 322 W HN 0.024 nan 8.180 nan 0.000 0.523 323 T N 5.597 120.347 114.554 0.328 0.000 2.753 323 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 323 T C 0.124 174.963 174.700 0.230 0.000 0.981 323 T CA -0.593 61.659 62.100 0.253 0.000 0.956 323 T CB 0.206 69.194 68.868 0.201 0.000 0.936 323 T HN 0.131 nan 8.240 nan 0.000 0.463 324 I N 4.734 125.453 120.570 0.249 0.000 2.452 324 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 324 I C 1.577 177.690 176.117 -0.006 0.000 1.079 324 I CA -0.031 61.351 61.300 0.138 0.000 1.387 324 I CB 0.681 38.815 38.000 0.223 0.000 1.404 324 I HN 0.730 nan 8.210 nan 0.000 0.522 325 I N 3.302 123.756 120.570 -0.193 0.000 3.968 325 I HA 0.202 4.372 4.170 -0.000 0.000 0.328 325 I C 0.182 175.881 176.117 -0.697 0.000 1.290 325 I CA -0.005 61.047 61.300 -0.414 0.000 1.163 325 I CB 0.300 38.062 38.000 -0.397 0.000 1.024 325 I HN 0.702 nan 8.210 nan 0.000 0.413 326 Q N 1.214 120.695 119.800 -0.532 0.000 2.545 326 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 326 Q C -1.270 174.580 176.000 -0.251 0.000 0.975 326 Q CA -0.763 54.838 55.803 -0.336 0.000 0.876 326 Q CB 1.470 30.310 28.738 0.169 0.000 1.472 326 Q HN 0.290 nan 8.270 nan 0.000 0.389 327 R N 1.648 122.063 120.500 -0.141 0.000 2.536 327 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 327 R C -1.474 174.829 176.300 0.006 0.000 1.113 327 R CA -0.651 55.410 56.100 -0.064 0.000 0.948 327 R CB 1.366 31.644 30.300 -0.036 0.000 1.237 327 R HN 0.823 nan 8.270 nan 0.000 0.441 328 R N 2.405 122.883 120.500 -0.038 0.000 2.686 328 R HA 0.295 4.635 4.340 -0.000 0.000 0.283 328 R C 0.162 176.460 176.300 -0.003 0.000 0.978 328 R CA -0.528 55.559 56.100 -0.021 0.000 0.897 328 R CB 1.751 32.037 30.300 -0.024 0.000 1.192 328 R HN 0.959 nan 8.270 nan 0.000 0.457 329 E N -0.383 119.808 120.200 -0.015 0.000 2.209 329 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 329 E C -1.210 175.319 176.600 -0.117 0.000 0.979 329 E CA -0.289 56.093 56.400 -0.030 0.000 1.419 329 E CB 0.395 30.052 29.700 -0.073 0.000 3.128 329 E HN 0.441 nan 8.360 nan 0.000 0.975 330 D N -1.294 118.926 120.400 -0.299 0.000 8.508 330 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 330 D C -0.224 175.942 176.300 -0.223 0.000 2.363 330 D CA 1.114 54.799 54.000 -0.525 0.000 2.273 330 D CB -0.626 39.711 40.800 -0.773 0.000 0.857 330 D HN 0.514 nan 8.370 nan 0.000 0.553 331 G N 1.642 110.340 108.800 -0.169 0.000 4.657 331 G HA2 0.347 4.307 3.960 -0.000 0.000 0.213 331 G HA3 0.347 4.307 3.960 -0.000 0.000 0.213 331 G C -0.206 174.675 174.900 -0.031 0.000 0.912 331 G CA 0.435 45.498 45.100 -0.061 0.000 0.815 331 G HN 1.010 nan 8.290 nan 0.000 0.384 332 S N -0.497 115.155 115.700 -0.079 0.000 4.401 332 S HA -0.162 4.308 4.470 -0.000 0.000 0.266 332 S C 1.168 175.814 174.600 0.077 0.000 0.728 332 S CA 0.747 58.945 58.200 -0.004 0.000 1.273 332 S CB -0.211 62.982 63.200 -0.011 0.000 2.142 332 S HN 0.670 nan 8.310 nan 0.000 0.362 333 V N 2.328 122.351 119.914 0.182 0.000 3.528 333 V HA 0.148 4.267 4.120 -0.000 0.000 0.294 333 V C 0.357 176.528 176.094 0.128 0.000 1.404 333 V CA 0.534 62.939 62.300 0.174 0.000 1.065 333 V CB -0.181 31.792 31.823 0.251 0.000 0.904 333 V HN 1.040 nan 8.190 nan 0.000 0.435 334 D N 0.227 120.750 120.400 0.205 0.000 4.733 334 D HA -0.255 4.385 4.640 -0.000 0.000 0.239 334 D C -0.163 176.191 176.300 0.089 0.000 1.075 334 D CA 0.490 54.574 54.000 0.141 0.000 1.258 334 D CB -1.222 39.582 40.800 0.007 0.000 0.761 334 D HN 0.372 nan 8.370 nan 0.000 0.378 335 F N 1.628 121.644 119.950 0.109 0.000 2.660 335 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 335 F C 1.635 177.513 175.800 0.129 0.000 1.103 335 F CA -0.176 57.937 58.000 0.190 0.000 1.340 335 F CB 0.375 39.575 39.000 0.333 0.000 1.048 335 F HN 0.277 nan 8.300 nan 0.000 0.551 336 Q N 1.851 121.726 119.800 0.125 0.000 3.027 336 Q HA 0.176 4.516 4.340 -0.000 0.000 0.260 336 Q C -0.113 175.872 176.000 -0.026 0.000 1.379 336 Q CA -0.165 55.692 55.803 0.090 0.000 1.038 336 Q CB 0.260 29.033 28.738 0.058 0.000 1.578 336 Q HN 0.123 nan 8.270 nan 0.000 0.571 337 R N 0.136 120.617 120.500 -0.032 0.000 2.873 337 R HA 0.411 4.751 4.340 -0.000 0.000 0.264 337 R C 0.507 176.863 176.300 0.094 0.000 1.026 337 R CA -0.568 55.424 56.100 -0.179 0.000 1.002 337 R CB 0.566 30.381 30.300 -0.809 0.000 1.174 337 R HN 0.362 nan 8.270 nan 0.000 0.488 338 T N -2.489 112.100 114.554 0.059 0.000 2.726 338 T HA -0.002 4.348 4.350 -0.000 0.000 0.294 338 T C 1.260 176.170 174.700 0.351 0.000 1.013 338 T CA -0.631 61.583 62.100 0.191 0.000 0.996 338 T CB 0.824 69.779 68.868 0.144 0.000 1.016 338 T HN 0.673 nan 8.240 nan 0.000 0.529 339 W N 1.572 122.993 121.300 0.202 0.000 2.333 339 W HA -0.163 4.496 4.660 -0.000 0.000 0.316 339 W C 1.848 178.543 176.519 0.293 0.000 1.215 339 W CA 1.581 59.090 57.345 0.273 0.000 1.278 339 W CB -0.299 29.287 29.460 0.209 0.000 1.154 339 W HN 0.776 nan 8.180 nan 0.000 0.486 340 K N 0.176 120.807 120.400 0.385 0.000 2.152 340 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 340 K C 1.806 178.499 176.600 0.155 0.000 1.048 340 K CA 1.814 58.251 56.287 0.251 0.000 0.933 340 K CB -0.332 32.309 32.500 0.235 0.000 0.721 340 K HN 0.282 nan 8.250 nan 0.000 0.447 341 E N -0.321 119.955 120.200 0.127 0.000 2.152 341 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 341 E C 1.544 178.255 176.600 0.186 0.000 0.983 341 E CA 0.962 57.405 56.400 0.071 0.000 0.818 341 E CB -0.016 29.589 29.700 -0.159 0.000 0.758 341 E HN 0.358 nan 8.360 nan 0.000 0.467 342 Y N 1.160 121.537 120.300 0.128 0.000 2.457 342 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 342 Y C 2.331 178.225 175.900 -0.010 0.000 1.125 342 Y CA 0.924 59.077 58.100 0.087 0.000 1.254 342 Y CB 0.174 38.576 38.460 -0.096 0.000 1.012 342 Y HN -0.107 nan 8.280 nan 0.000 0.555 343 K N -0.521 119.890 120.400 0.018 0.000 2.031 343 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 343 K C 2.072 178.720 176.600 0.080 0.000 1.049 343 K CA 1.343 57.595 56.287 -0.057 0.000 0.939 343 K CB -0.386 32.143 32.500 0.049 0.000 0.717 343 K HN 0.175 nan 8.250 nan 0.000 0.438 344 V N 0.080 120.082 119.914 0.147 0.000 2.878 344 V HA 0.193 4.313 4.120 -0.000 0.000 0.250 344 V C 0.305 176.503 176.094 0.172 0.000 1.075 344 V CA 1.273 63.674 62.300 0.169 0.000 1.096 344 V CB -0.158 31.750 31.823 0.142 0.000 0.724 344 V HN 0.681 nan 8.190 nan 0.000 0.467 345 G N 0.203 109.134 108.800 0.219 0.000 2.617 345 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 345 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 345 G C -0.897 174.133 174.900 0.217 0.000 1.214 345 G CA -0.334 44.879 45.100 0.188 0.000 0.796 345 G HN 1.378 nan 8.290 nan 0.000 0.654 346 F N -0.708 119.280 119.950 0.063 0.000 2.686 346 F HA 0.939 5.466 4.527 -0.000 0.000 0.311 346 F C 0.611 176.421 175.800 0.016 0.000 1.128 346 F CA -0.241 57.740 58.000 -0.033 0.000 0.946 346 F CB 1.346 40.235 39.000 -0.185 0.000 1.336 346 F HN 2.512 nan 8.300 nan 0.000 0.457 347 G N 1.342 110.260 108.800 0.197 0.000 2.592 347 G HA2 0.015 3.974 3.960 -0.000 0.000 0.684 347 G HA3 0.015 3.974 3.960 -0.000 0.000 0.684 347 G C -2.046 172.893 174.900 0.065 0.000 1.291 347 G CA -0.761 44.425 45.100 0.143 0.000 0.891 347 G HN 1.076 nan 8.290 nan 0.000 0.544 348 N N 0.778 119.505 118.700 0.046 0.000 2.425 348 N HA 0.505 5.245 4.740 -0.000 0.000 0.268 348 N C -1.304 174.076 175.510 -0.217 0.000 0.991 348 N CA -1.929 51.086 53.050 -0.058 0.000 0.931 348 N CB 1.989 40.467 38.487 -0.015 0.000 1.130 348 N HN 0.078 nan 8.380 nan 0.000 0.493 349 P HA -0.124 nan 4.420 nan 0.000 0.220 349 P C 0.842 177.987 177.300 -0.258 0.000 1.144 349 P CA 1.269 63.925 63.100 -0.740 0.000 0.800 349 P CB 0.261 31.691 31.700 -0.450 0.000 0.772 350 S N -3.091 112.557 115.700 -0.087 0.000 2.575 350 S HA 0.347 4.817 4.470 -0.000 0.000 0.215 350 S C 1.112 175.711 174.600 -0.002 0.000 0.966 350 S CA 0.297 58.517 58.200 0.033 0.000 0.911 350 S CB -0.154 63.067 63.200 0.036 0.000 0.780 350 S HN 0.186 nan 8.310 nan 0.000 0.514 351 G N 0.648 109.457 108.800 0.016 0.000 3.310 351 G HA2 0.472 4.432 3.960 -0.000 0.000 0.174 351 G HA3 0.472 4.432 3.960 -0.000 0.000 0.174 351 G C -1.405 173.596 174.900 0.169 0.000 1.097 351 G CA -0.760 44.370 45.100 0.050 0.000 0.795 351 G HN 0.334 nan 8.290 nan 0.000 0.670 352 E N 0.349 120.662 120.200 0.189 0.000 2.289 352 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 352 E C -1.220 175.649 176.600 0.449 0.000 1.032 352 E CA 0.028 56.612 56.400 0.308 0.000 0.854 352 E CB 1.189 31.078 29.700 0.314 0.000 1.046 352 E HN 0.506 nan 8.360 nan 0.000 0.409 353 Y N 0.175 120.621 120.300 0.242 0.000 2.702 353 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 353 Y C -2.177 173.770 175.900 0.079 0.000 1.203 353 Y CA -1.506 56.623 58.100 0.047 0.000 1.072 353 Y CB 0.954 39.393 38.460 -0.035 0.000 1.327 353 Y HN 0.616 nan 8.280 nan 0.000 0.456 354 W N 5.838 126.782 121.300 -0.594 0.000 2.475 354 W HA 0.389 5.049 4.660 -0.000 0.000 0.320 354 W C -0.260 176.064 176.519 -0.325 0.000 1.022 354 W CA -0.993 55.995 57.345 -0.595 0.000 1.240 354 W CB 2.174 31.008 29.460 -1.044 0.000 1.328 354 W HN 0.926 nan 8.180 nan 0.000 0.439 355 L N 5.459 126.344 121.223 -0.563 0.000 1.989 355 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 355 L C 0.823 177.587 176.870 -0.177 0.000 1.071 355 L CA 2.824 57.549 54.840 -0.191 0.000 0.749 355 L CB -0.701 41.265 42.059 -0.155 0.000 0.890 355 L HN 0.635 nan 8.230 nan 0.000 0.431 356 G N -1.575 106.987 108.800 -0.396 0.000 2.621 356 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.355 356 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.355 356 G C -0.092 174.718 174.900 -0.149 0.000 1.509 356 G CA -0.096 44.968 45.100 -0.061 0.000 1.000 356 G HN 0.101 nan 8.290 nan 0.000 0.646 357 N N 0.569 119.150 118.700 -0.197 0.000 2.166 357 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 357 N C 1.952 177.066 175.510 -0.661 0.000 1.019 357 N CA 1.554 54.231 53.050 -0.621 0.000 0.856 357 N CB 0.059 37.745 38.487 -1.334 0.000 0.993 357 N HN 0.736 nan 8.380 nan 0.000 0.426 358 E N 0.623 120.602 120.200 -0.369 0.000 2.047 358 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 358 E C 1.727 178.377 176.600 0.083 0.000 0.987 358 E CA 0.762 57.185 56.400 0.038 0.000 0.799 358 E CB -0.478 29.402 29.700 0.300 0.000 0.752 358 E HN 0.290 nan 8.360 nan 0.000 0.449 359 F N 0.117 119.989 119.950 -0.130 0.000 2.113 359 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 359 F C 2.025 177.623 175.800 -0.337 0.000 1.103 359 F CA 1.272 59.006 58.000 -0.443 0.000 1.248 359 F CB -0.485 38.143 39.000 -0.620 0.000 0.999 359 F HN -0.052 nan 8.300 nan 0.000 0.475 360 V N -0.679 119.014 119.914 -0.370 0.000 2.407 360 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 360 V C 2.661 178.537 176.094 -0.363 0.000 1.055 360 V CA 1.924 63.977 62.300 -0.411 0.000 1.049 360 V CB -1.070 30.617 31.823 -0.226 0.000 0.662 360 V HN 0.501 nan 8.190 nan 0.000 0.455 361 S N -0.707 114.853 115.700 -0.232 0.000 2.355 361 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 361 S C 2.061 176.598 174.600 -0.106 0.000 1.031 361 S CA 1.854 59.999 58.200 -0.092 0.000 0.993 361 S CB -0.201 63.075 63.200 0.127 0.000 0.859 361 S HN 0.697 nan 8.310 nan 0.000 0.453 362 Q N 0.332 120.054 119.800 -0.129 0.000 2.084 362 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 362 Q C 2.342 178.214 176.000 -0.213 0.000 0.978 362 Q CA 1.464 57.202 55.803 -0.109 0.000 0.844 362 Q CB -0.347 28.361 28.738 -0.050 0.000 0.898 362 Q HN 0.506 nan 8.270 nan 0.000 0.426 363 L N 0.529 121.486 121.223 -0.443 0.000 1.989 363 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 363 L C 2.708 179.375 176.870 -0.338 0.000 1.071 363 L CA 1.844 56.393 54.840 -0.485 0.000 0.749 363 L CB -0.819 40.725 42.059 -0.858 0.000 0.890 363 L HN 0.439 nan 8.230 nan 0.000 0.431 364 T N -4.301 110.021 114.554 -0.386 0.000 3.007 364 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 364 T C 1.261 175.941 174.700 -0.032 0.000 1.107 364 T CA 1.427 63.419 62.100 -0.180 0.000 1.118 364 T CB -0.456 68.263 68.868 -0.248 0.000 0.889 364 T HN 0.328 nan 8.240 nan 0.000 0.506 365 N N 0.419 119.080 118.700 -0.065 0.000 2.325 365 N HA 0.144 4.884 4.740 -0.000 0.000 0.182 365 N C 1.745 177.227 175.510 -0.046 0.000 1.088 365 N CA 0.081 53.082 53.050 -0.081 0.000 0.879 365 N CB -0.006 38.454 38.487 -0.046 0.000 0.983 365 N HN 0.460 nan 8.380 nan 0.000 0.471 366 Q N 0.885 120.684 119.800 -0.001 0.000 1.994 366 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 366 Q C 0.225 176.247 176.000 0.037 0.000 0.976 366 Q CA 1.097 56.914 55.803 0.024 0.000 0.828 366 Q CB 0.285 29.051 28.738 0.046 0.000 0.894 366 Q HN 0.431 nan 8.270 nan 0.000 0.432 367 Q N -1.475 118.394 119.800 0.114 0.000 2.615 367 Q HA 0.466 4.806 4.340 -0.000 0.000 0.298 367 Q C -1.230 174.841 176.000 0.119 0.000 1.023 367 Q CA -1.128 54.702 55.803 0.044 0.000 0.768 367 Q CB 1.023 29.735 28.738 -0.042 0.000 1.500 367 Q HN -0.046 nan 8.270 nan 0.000 0.441 368 R N 0.847 121.343 120.500 -0.007 0.000 2.370 368 R HA 0.296 4.635 4.340 -0.000 0.000 0.309 368 R C -1.139 175.183 176.300 0.037 0.000 1.059 368 R CA 0.340 56.482 56.100 0.070 0.000 0.981 368 R CB 0.256 30.486 30.300 -0.116 0.000 0.972 368 R HN 0.468 nan 8.270 nan 0.000 0.437 369 Y N 0.865 121.288 120.300 0.204 0.000 2.509 369 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 369 Y C 0.228 176.307 175.900 0.299 0.000 1.038 369 Y CA -0.977 57.239 58.100 0.193 0.000 1.089 369 Y CB 1.774 40.352 38.460 0.196 0.000 1.241 369 Y HN 0.182 nan 8.280 nan 0.000 0.468 370 V N 3.023 123.170 119.914 0.389 0.000 2.834 370 V HA 0.427 4.547 4.120 -0.000 0.000 0.313 370 V C -1.028 175.285 176.094 0.365 0.000 1.060 370 V CA -0.803 61.714 62.300 0.362 0.000 0.989 370 V CB 1.928 33.913 31.823 0.271 0.000 1.041 370 V HN 0.502 nan 8.190 nan 0.000 0.459 371 L N 3.458 124.842 121.223 0.267 0.000 2.376 371 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 371 L C -0.616 176.320 176.870 0.109 0.000 0.987 371 L CA -0.189 54.663 54.840 0.019 0.000 0.828 371 L CB 1.369 43.133 42.059 -0.492 0.000 1.249 371 L HN 0.659 nan 8.230 nan 0.000 0.409 372 K N 5.851 126.248 120.400 -0.004 0.000 2.244 372 K HA 0.640 4.959 4.320 -0.000 0.000 0.260 372 K C -1.462 175.031 176.600 -0.179 0.000 0.951 372 K CA -0.566 55.645 56.287 -0.126 0.000 0.826 372 K CB 1.162 33.391 32.500 -0.452 0.000 1.108 372 K HN 0.735 nan 8.250 nan 0.000 0.433 373 I N 4.186 124.657 120.570 -0.165 0.000 2.382 373 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 373 I C -0.568 175.387 176.117 -0.270 0.000 1.007 373 I CA -0.743 60.408 61.300 -0.248 0.000 1.142 373 I CB 1.432 39.201 38.000 -0.385 0.000 1.289 373 I HN 0.661 nan 8.210 nan 0.000 0.453 374 H N 7.210 126.083 119.070 -0.329 0.000 2.504 374 H HA 0.654 5.210 4.556 -0.000 0.000 0.322 374 H C -1.255 173.892 175.328 -0.302 0.000 1.055 374 H CA -0.707 55.154 56.048 -0.313 0.000 1.231 374 H CB 1.195 30.784 29.762 -0.288 0.000 1.417 374 H HN 0.469 nan 8.280 nan 0.000 0.472 375 L N 4.391 125.554 121.223 -0.099 0.000 2.333 375 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 375 L C -0.610 176.258 176.870 -0.003 0.000 1.010 375 L CA -0.889 53.882 54.840 -0.115 0.000 0.818 375 L CB 2.116 44.098 42.059 -0.128 0.000 1.306 375 L HN 0.504 nan 8.230 nan 0.000 0.430 376 K N 1.098 121.552 120.400 0.091 0.000 2.427 376 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 376 K C -1.639 175.039 176.600 0.129 0.000 0.931 376 K CA -0.616 55.735 56.287 0.108 0.000 0.793 376 K CB 2.052 34.481 32.500 -0.118 0.000 1.211 376 K HN 0.723 nan 8.250 nan 0.000 0.426 377 D N 1.281 121.777 120.400 0.160 0.000 2.564 377 D HA 0.165 4.805 4.640 -0.000 0.000 0.273 377 D C 0.193 176.456 176.300 -0.061 0.000 1.192 377 D CA -0.405 53.654 54.000 0.098 0.000 1.080 377 D CB 0.139 40.907 40.800 -0.053 0.000 1.160 377 D HN 0.628 nan 8.370 nan 0.000 0.607 378 W N -1.228 120.201 121.300 0.214 0.000 3.353 378 W HA 0.240 4.900 4.660 -0.000 0.000 0.304 378 W C 0.802 177.374 176.519 0.089 0.000 1.273 378 W CA -0.156 57.258 57.345 0.115 0.000 1.773 378 W CB 0.379 29.873 29.460 0.058 0.000 1.095 378 W HN 0.326 nan 8.180 nan 0.000 0.676 379 E N -0.463 119.872 120.200 0.225 0.000 2.501 379 E HA 0.244 4.594 4.350 -0.000 0.000 0.201 379 E C 1.560 178.218 176.600 0.098 0.000 1.016 379 E CA 0.521 57.008 56.400 0.144 0.000 0.920 379 E CB 0.492 30.248 29.700 0.095 0.000 1.023 379 E HN 0.056 nan 8.360 nan 0.000 0.474 380 G N 0.901 109.753 108.800 0.087 0.000 2.131 380 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 380 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 380 G C -0.239 174.714 174.900 0.088 0.000 0.990 380 G CA -0.385 44.756 45.100 0.068 0.000 0.671 380 G HN 0.158 nan 8.290 nan 0.000 0.521 381 N N 0.705 119.483 118.700 0.131 0.000 2.456 381 N HA 0.584 5.324 4.740 -0.000 0.000 0.296 381 N C -0.331 175.386 175.510 0.344 0.000 1.102 381 N CA -0.153 53.036 53.050 0.232 0.000 0.924 381 N CB 1.448 40.103 38.487 0.280 0.000 1.186 381 N HN 0.501 nan 8.380 nan 0.000 0.492 382 E N 0.162 120.525 120.200 0.271 0.000 2.340 382 E HA 0.764 5.114 4.350 -0.000 0.000 0.273 382 E C -1.109 175.408 176.600 -0.139 0.000 0.891 382 E CA -0.979 55.498 56.400 0.129 0.000 0.757 382 E CB 2.502 32.322 29.700 0.201 0.000 1.231 382 E HN 0.638 nan 8.360 nan 0.000 0.439 383 A N 1.526 124.008 122.820 -0.564 0.000 2.567 383 A HA 0.815 5.135 4.320 -0.000 0.000 0.289 383 A C -2.014 175.262 177.584 -0.514 0.000 1.177 383 A CA -0.692 50.921 52.037 -0.708 0.000 0.694 383 A CB 1.309 19.378 19.000 -1.552 0.000 1.292 383 A HN 0.635 nan 8.150 nan 0.000 0.425 384 Y N -1.794 118.138 120.300 -0.613 0.000 2.609 384 Y HA 0.819 5.369 4.550 -0.000 0.000 0.336 384 Y C -0.815 174.842 175.900 -0.406 0.000 1.129 384 Y CA -0.971 56.809 58.100 -0.532 0.000 1.040 384 Y CB 0.993 39.127 38.460 -0.543 0.000 1.310 384 Y HN 0.573 nan 8.280 nan 0.000 0.460 385 S N 2.510 117.945 115.700 -0.443 0.000 2.526 385 S HA 0.756 5.226 4.470 -0.000 0.000 0.293 385 S C -1.849 172.589 174.600 -0.270 0.000 1.092 385 S CA -0.619 57.325 58.200 -0.426 0.000 0.980 385 S CB 1.688 64.778 63.200 -0.182 0.000 1.048 385 S HN 0.773 nan 8.310 nan 0.000 0.483 386 L N 3.077 124.098 121.223 -0.337 0.000 2.408 386 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 386 L C -2.135 174.564 176.870 -0.285 0.000 0.986 386 L CA -0.375 54.392 54.840 -0.121 0.000 0.820 386 L CB 1.242 43.359 42.059 0.097 0.000 1.303 386 L HN 0.670 nan 8.230 nan 0.000 0.411 387 Y N 3.050 123.407 120.300 0.096 0.000 2.328 387 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 387 Y C 1.058 177.058 175.900 0.166 0.000 0.960 387 Y CA -0.511 57.662 58.100 0.121 0.000 1.134 387 Y CB 1.770 40.302 38.460 0.120 0.000 1.166 387 Y HN 0.677 nan 8.280 nan 0.000 0.464 388 E N 0.903 121.266 120.200 0.272 0.000 2.204 388 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 388 E C -0.139 176.660 176.600 0.330 0.000 0.990 388 E CA 1.116 57.657 56.400 0.235 0.000 0.821 388 E CB 0.119 29.913 29.700 0.158 0.000 0.750 388 E HN 0.415 nan 8.360 nan 0.000 0.477 389 H N -1.246 117.978 119.070 0.257 0.000 2.759 389 H HA 0.420 4.976 4.556 -0.000 0.000 0.354 389 H C -1.933 173.614 175.328 0.364 0.000 1.074 389 H CA -1.417 54.792 56.048 0.268 0.000 1.226 389 H CB 0.780 30.664 29.762 0.203 0.000 1.648 389 H HN -0.055 nan 8.280 nan 0.000 0.529 390 F N 7.046 126.968 119.950 -0.047 0.000 2.596 390 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 390 F C -2.313 173.448 175.800 -0.067 0.000 1.116 390 F CA -0.539 57.373 58.000 -0.148 0.000 0.957 390 F CB 1.058 40.023 39.000 -0.058 0.000 1.250 390 F HN 0.560 nan 8.300 nan 0.000 0.444 391 Y N 4.321 123.874 120.300 -1.244 0.000 2.662 391 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 391 Y C -2.698 172.743 175.900 -0.765 0.000 1.185 391 Y CA -1.661 55.832 58.100 -1.012 0.000 1.074 391 Y CB 0.650 38.807 38.460 -0.505 0.000 1.330 391 Y HN 0.596 nan 8.280 nan 0.000 0.458 392 L N 2.048 123.016 121.223 -0.424 0.000 2.334 392 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 392 L C 0.289 177.232 176.870 0.123 0.000 1.013 392 L CA -0.428 54.312 54.840 -0.167 0.000 0.816 392 L CB 2.092 44.120 42.059 -0.052 0.000 1.278 392 L HN 0.898 nan 8.230 nan 0.000 0.431 393 S N -0.163 115.664 115.700 0.212 0.000 2.655 393 S HA 0.425 4.895 4.470 -0.000 0.000 0.265 393 S C 0.165 174.898 174.600 0.222 0.000 1.240 393 S CA -0.519 57.826 58.200 0.242 0.000 0.986 393 S CB 0.980 64.330 63.200 0.250 0.000 0.985 393 S HN 0.766 nan 8.310 nan 0.000 0.562 394 S N 0.164 115.948 115.700 0.139 0.000 2.598 394 S HA 0.086 4.556 4.470 -0.000 0.000 0.256 394 S C 1.011 175.517 174.600 -0.157 0.000 1.350 394 S CA -0.270 57.983 58.200 0.089 0.000 0.984 394 S CB 0.137 63.376 63.200 0.066 0.000 0.930 394 S HN 0.824 nan 8.310 nan 0.000 0.577 395 E N 0.108 120.102 120.200 -0.343 0.000 2.204 395 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 395 E C 1.446 177.912 176.600 -0.224 0.000 0.990 395 E CA 1.102 57.077 56.400 -0.707 0.000 0.821 395 E CB -0.153 29.380 29.700 -0.279 0.000 0.750 395 E HN 0.724 nan 8.360 nan 0.000 0.477 396 E N 0.258 120.404 120.200 -0.089 0.000 2.118 396 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 396 E C 1.064 177.650 176.600 -0.024 0.000 0.992 396 E CA 0.849 57.229 56.400 -0.033 0.000 0.804 396 E CB -0.001 29.699 29.700 -0.000 0.000 0.741 396 E HN 0.292 nan 8.360 nan 0.000 0.458 397 L N 1.049 122.265 121.223 -0.012 0.000 2.978 397 L HA 0.175 4.515 4.340 -0.000 0.000 0.239 397 L C -0.238 176.683 176.870 0.085 0.000 1.293 397 L CA -0.307 54.557 54.840 0.039 0.000 1.085 397 L CB -0.279 41.827 42.059 0.078 0.000 1.432 397 L HN 0.074 nan 8.230 nan 0.000 0.512 398 N N -0.025 118.724 118.700 0.082 0.000 2.696 398 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 398 N C -0.291 175.545 175.510 0.542 0.000 1.090 398 N CA 0.898 54.160 53.050 0.352 0.000 0.716 398 N CB -1.416 37.238 38.487 0.279 0.000 1.020 398 N HN 0.409 nan 8.380 nan 0.000 0.548 399 Y N -2.361 118.166 120.300 0.379 0.000 3.589 399 Y HA -0.301 4.249 4.550 -0.000 0.000 0.218 399 Y C 1.119 177.213 175.900 0.324 0.000 1.234 399 Y CA 0.957 59.216 58.100 0.265 0.000 1.576 399 Y CB -2.137 36.392 38.460 0.114 0.000 1.487 399 Y HN 0.310 nan 8.280 nan 0.000 0.616 400 R N 1.248 121.932 120.500 0.305 0.000 2.537 400 R HA 0.220 4.560 4.340 -0.000 0.000 0.281 400 R C 0.448 176.577 176.300 -0.284 0.000 0.988 400 R CA -0.048 56.108 56.100 0.092 0.000 1.077 400 R CB 0.247 30.516 30.300 -0.052 0.000 0.932 400 R HN 0.512 nan 8.270 nan 0.000 0.409 401 I N 4.303 124.562 120.570 -0.519 0.000 2.581 401 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 401 I C -0.466 175.037 176.117 -1.023 0.000 1.047 401 I CA -0.332 60.413 61.300 -0.924 0.000 1.374 401 I CB 0.484 37.609 38.000 -1.458 0.000 1.423 401 I HN 0.702 nan 8.210 nan 0.000 0.549 402 H N 7.940 126.546 119.070 -0.774 0.000 2.744 402 H HA 0.489 5.045 4.556 -0.000 0.000 0.339 402 H C -1.206 173.825 175.328 -0.495 0.000 1.004 402 H CA -0.581 55.051 56.048 -0.694 0.000 1.257 402 H CB 1.631 30.641 29.762 -1.253 0.000 1.552 402 H HN 0.435 nan 8.280 nan 0.000 0.522 403 L N 3.069 124.171 121.223 -0.202 0.000 2.408 403 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 403 L C -0.508 176.414 176.870 0.086 0.000 0.986 403 L CA -0.575 54.194 54.840 -0.119 0.000 0.820 403 L CB 2.368 44.193 42.059 -0.390 0.000 1.303 403 L HN 0.376 nan 8.230 nan 0.000 0.411 404 K N 1.482 122.020 120.400 0.229 0.000 2.501 404 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 404 K C -0.292 176.486 176.600 0.297 0.000 0.934 404 K CA -0.720 55.721 56.287 0.256 0.000 0.797 404 K CB 2.275 34.926 32.500 0.253 0.000 1.270 404 K HN 0.776 nan 8.250 nan 0.000 0.431 405 G N 2.245 111.176 108.800 0.218 0.000 2.545 405 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.279 405 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.279 405 G C -0.745 174.202 174.900 0.077 0.000 1.131 405 G CA -0.404 44.785 45.100 0.147 0.000 1.100 405 G HN 0.402 nan 8.290 nan 0.000 0.525 406 L N 2.006 123.235 121.223 0.010 0.000 2.380 406 L HA 0.851 5.191 4.340 -0.000 0.000 0.273 406 L C 0.829 177.601 176.870 -0.164 0.000 1.138 406 L CA 1.009 55.723 54.840 -0.210 0.000 0.832 406 L CB 1.141 43.095 42.059 -0.176 0.000 1.124 406 L HN 0.857 nan 8.230 nan 0.000 0.454 407 T N 1.341 115.752 114.554 -0.239 0.000 2.778 407 T HA 0.968 5.318 4.350 -0.000 0.000 0.293 407 T C -0.102 174.380 174.700 -0.363 0.000 1.144 407 T CA -0.398 61.583 62.100 -0.197 0.000 1.010 407 T CB 1.139 69.946 68.868 -0.102 0.000 1.325 407 T HN 1.556 nan 8.240 nan 0.000 0.515 408 G N -0.135 108.404 108.800 -0.436 0.000 2.462 408 G HA2 0.243 4.203 3.960 -0.000 0.000 0.685 408 G HA3 0.243 4.203 3.960 -0.000 0.000 0.685 408 G C 0.311 174.848 174.900 -0.604 0.000 1.295 408 G CA 0.557 45.106 45.100 -0.918 0.000 0.941 408 G HN 1.803 nan 8.290 nan 0.000 0.554 409 T N -2.552 111.570 114.554 -0.719 0.000 3.069 409 T HA 0.558 4.908 4.350 -0.000 0.000 0.252 409 T C 1.546 176.034 174.700 -0.352 0.000 1.053 409 T CA 1.418 63.294 62.100 -0.374 0.000 0.964 409 T CB 0.730 69.441 68.868 -0.261 0.000 1.005 409 T HN 1.986 nan 8.240 nan 0.000 0.532 410 A N 0.956 123.522 122.820 -0.424 0.000 2.684 410 A HA 0.745 5.065 4.320 -0.000 0.000 0.288 410 A C 0.973 178.649 177.584 0.152 0.000 1.337 410 A CA -0.113 51.761 52.037 -0.271 0.000 0.946 410 A CB -0.896 17.850 19.000 -0.423 0.000 1.093 410 A HN 1.199 nan 8.150 nan 0.000 0.543 411 G N -0.423 108.414 108.800 0.062 0.000 2.653 411 G HA2 0.059 4.019 3.960 -0.000 0.000 0.656 411 G HA3 0.059 4.019 3.960 -0.000 0.000 0.656 411 G C -0.049 174.858 174.900 0.012 0.000 1.419 411 G CA -0.664 44.493 45.100 0.095 0.000 0.862 411 G HN -0.020 nan 8.290 nan 0.000 0.639 412 K N 0.350 120.756 120.400 0.010 0.000 2.393 412 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 412 K C 1.073 177.675 176.600 0.003 0.000 1.026 412 K CA 0.200 56.481 56.287 -0.011 0.000 1.064 412 K CB 0.607 33.105 32.500 -0.004 0.000 0.833 412 K HN 0.611 nan 8.250 nan 0.000 0.521 413 I N 0.403 120.984 120.570 0.019 0.000 2.509 413 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 413 I C -0.508 175.629 176.117 0.033 0.000 1.020 413 I CA -0.583 60.731 61.300 0.023 0.000 1.088 413 I CB 2.020 40.028 38.000 0.013 0.000 1.267 413 I HN -0.167 nan 8.210 nan 0.000 0.430 414 S N 4.069 119.809 115.700 0.068 0.000 2.516 414 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 414 S C 0.996 175.560 174.600 -0.060 0.000 1.286 414 S CA -0.032 58.242 58.200 0.123 0.000 1.066 414 S CB 0.823 64.166 63.200 0.240 0.000 0.884 414 S HN 0.739 nan 8.310 nan 0.000 0.491 415 S N 4.143 119.643 115.700 -0.334 0.000 2.561 415 S HA 0.217 4.687 4.470 -0.000 0.000 0.225 415 S C 0.439 174.813 174.600 -0.377 0.000 0.977 415 S CA 0.200 57.983 58.200 -0.695 0.000 0.926 415 S CB -0.294 61.746 63.200 -1.933 0.000 0.769 415 S HN 0.708 nan 8.310 nan 0.000 0.533 416 I N 1.975 122.463 120.570 -0.138 0.000 2.328 416 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 416 I C -0.053 176.069 176.117 0.009 0.000 1.012 416 I CA -0.465 60.857 61.300 0.036 0.000 1.195 416 I CB 1.496 39.520 38.000 0.040 0.000 1.350 416 I HN -0.072 nan 8.210 nan 0.000 0.464 417 S N 4.982 120.705 115.700 0.038 0.000 2.931 417 S HA -0.105 4.365 4.470 -0.000 0.000 0.342 417 S C 0.308 174.904 174.600 -0.007 0.000 1.220 417 S CA -0.122 58.093 58.200 0.025 0.000 1.045 417 S CB -0.067 63.165 63.200 0.053 0.000 0.758 417 S HN 0.444 nan 8.310 nan 0.000 0.508 418 Q N 2.851 122.654 119.800 0.004 0.000 2.614 418 Q HA 0.174 4.514 4.340 -0.000 0.000 0.244 418 Q C -2.025 173.964 176.000 -0.019 0.000 1.097 418 Q CA -0.681 55.121 55.803 -0.000 0.000 0.986 418 Q CB -0.319 28.433 28.738 0.024 0.000 1.308 418 Q HN 0.417 nan 8.270 nan 0.000 0.546 419 P HA -0.135 nan 4.420 nan 0.000 0.014 419 P C -0.798 176.460 177.300 -0.070 0.000 0.541 419 P CA 1.094 64.175 63.100 -0.033 0.000 1.035 419 P CB -1.141 30.558 31.700 -0.002 0.000 1.909 420 G N 1.372 110.081 108.800 -0.152 0.000 2.224 420 G HA2 0.002 3.962 3.960 -0.000 0.000 0.239 420 G HA3 0.002 3.962 3.960 -0.000 0.000 0.239 420 G C 0.468 175.285 174.900 -0.138 0.000 1.240 420 G CA -0.214 44.761 45.100 -0.209 0.000 0.896 420 G HN 0.363 nan 8.290 nan 0.000 0.496 421 N N 0.935 119.621 118.700 -0.024 0.000 2.408 421 N HA 0.272 5.011 4.740 -0.000 0.000 0.260 421 N C 0.028 175.636 175.510 0.164 0.000 1.242 421 N CA -0.500 52.592 53.050 0.071 0.000 0.959 421 N CB 0.612 39.177 38.487 0.131 0.000 1.201 421 N HN 0.453 nan 8.380 nan 0.000 0.511 422 D N -0.324 120.187 120.400 0.186 0.000 2.363 422 D HA 0.093 4.733 4.640 -0.000 0.000 0.240 422 D C -0.658 175.881 176.300 0.398 0.000 1.236 422 D CA -0.029 54.143 54.000 0.286 0.000 0.927 422 D CB 0.321 41.243 40.800 0.205 0.000 1.150 422 D HN 0.260 nan 8.370 nan 0.000 0.458 423 F N 0.299 120.428 119.950 0.299 0.000 2.384 423 F HA 0.324 4.851 4.527 -0.000 0.000 0.338 423 F C 0.047 176.000 175.800 0.254 0.000 1.103 423 F CA 0.147 58.145 58.000 -0.002 0.000 1.157 423 F CB 0.707 39.622 39.000 -0.143 0.000 1.167 423 F HN 0.007 nan 8.300 nan 0.000 0.529 424 S N 2.316 117.797 115.700 -0.365 0.000 2.536 424 S HA 0.620 5.090 4.470 -0.000 0.000 0.287 424 S C -0.547 173.933 174.600 -0.201 0.000 1.101 424 S CA -0.724 57.467 58.200 -0.016 0.000 0.950 424 S CB 1.902 65.180 63.200 0.130 0.000 1.056 424 S HN 0.800 nan 8.310 nan 0.000 0.481 425 T N -1.342 113.268 114.554 0.094 0.000 2.858 425 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 425 T C 0.967 175.727 174.700 0.099 0.000 1.052 425 T CA -1.040 61.102 62.100 0.070 0.000 1.009 425 T CB 1.016 70.055 68.868 0.284 0.000 1.241 425 T HN 0.577 nan 8.240 nan 0.000 0.542 426 K N 0.170 120.628 120.400 0.097 0.000 2.209 426 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 426 K C 0.540 177.177 176.600 0.060 0.000 1.048 426 K CA 1.790 58.114 56.287 0.061 0.000 0.940 426 K CB -0.456 32.078 32.500 0.058 0.000 0.729 426 K HN 0.671 nan 8.250 nan 0.000 0.451 427 D N 0.018 120.479 120.400 0.103 0.000 2.501 427 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 427 D C -0.066 176.267 176.300 0.056 0.000 1.198 427 D CA -0.502 53.545 54.000 0.077 0.000 0.830 427 D CB 0.682 41.541 40.800 0.098 0.000 1.014 427 D HN 0.253 nan 8.370 nan 0.000 0.496 428 G N 0.305 109.145 108.800 0.066 0.000 3.025 428 G HA2 0.204 4.164 3.960 -0.000 0.000 0.305 428 G HA3 0.204 4.164 3.960 -0.000 0.000 0.305 428 G C -1.560 173.342 174.900 0.002 0.000 1.568 428 G CA -0.733 44.354 45.100 -0.021 0.000 0.916 428 G HN 0.005 nan 8.290 nan 0.000 0.502 429 D N 1.680 122.062 120.400 -0.030 0.000 2.422 429 D HA 0.182 4.822 4.640 -0.000 0.000 0.227 429 D C 0.245 176.536 176.300 -0.015 0.000 1.190 429 D CA -0.301 53.691 54.000 -0.013 0.000 0.905 429 D CB 0.654 41.439 40.800 -0.025 0.000 1.034 429 D HN 0.259 nan 8.370 nan 0.000 0.507 430 N N 2.929 121.644 118.700 0.025 0.000 2.241 430 N HA 0.057 4.796 4.740 -0.000 0.000 0.238 430 N C -0.279 175.276 175.510 0.074 0.000 1.244 430 N CA -0.338 52.733 53.050 0.036 0.000 0.880 430 N CB 0.619 39.138 38.487 0.052 0.000 1.179 430 N HN 0.498 nan 8.380 nan 0.000 0.513 431 D N 0.135 120.582 120.400 0.079 0.000 2.425 431 D HA 0.166 4.806 4.640 -0.000 0.000 0.274 431 D C 0.273 176.612 176.300 0.065 0.000 1.242 431 D CA -0.129 53.934 54.000 0.105 0.000 1.060 431 D CB 0.850 41.725 40.800 0.126 0.000 1.112 431 D HN -0.202 nan 8.370 nan 0.000 0.561 432 K N -1.195 119.245 120.400 0.066 0.000 2.861 432 K HA 0.304 4.624 4.320 -0.000 0.000 0.210 432 K C -1.045 175.572 176.600 0.028 0.000 1.112 432 K CA -0.491 55.822 56.287 0.043 0.000 1.076 432 K CB 0.355 32.883 32.500 0.047 0.000 0.853 432 K HN 0.327 nan 8.250 nan 0.000 0.463 433 C N 0.427 119.736 119.300 0.016 0.000 2.454 433 C HA 0.369 4.828 4.460 -0.000 0.000 0.336 433 C C 1.861 176.845 174.990 -0.011 0.000 1.189 433 C CA -0.897 58.120 59.018 -0.002 0.000 1.877 433 C CB 0.326 28.053 27.740 -0.021 0.000 2.348 433 C HN 0.436 nan 8.230 nan 0.000 0.508 434 I N 2.689 123.251 120.570 -0.014 0.000 2.546 434 I HA -0.017 4.153 4.170 -0.000 0.000 0.255 434 I C 1.604 177.706 176.117 -0.025 0.000 1.163 434 I CA 0.976 62.266 61.300 -0.016 0.000 1.457 434 I CB -1.642 36.350 38.000 -0.014 0.000 1.092 434 I HN 0.853 nan 8.210 nan 0.000 0.434 435 C N 1.312 120.592 119.300 -0.034 0.000 2.480 435 C HA 0.341 4.801 4.460 -0.000 0.000 0.344 435 C C 0.737 175.688 174.990 -0.065 0.000 1.380 435 C CA -0.927 58.061 59.018 -0.050 0.000 2.386 435 C CB 0.263 27.967 27.740 -0.060 0.000 2.210 435 C HN 0.282 nan 8.230 nan 0.000 0.640 436 K N 0.708 121.056 120.400 -0.086 0.000 2.423 436 K HA 0.313 4.633 4.320 -0.000 0.000 0.234 436 K C 0.612 177.093 176.600 -0.197 0.000 1.051 436 K CA -0.413 55.809 56.287 -0.108 0.000 1.021 436 K CB 0.500 32.953 32.500 -0.078 0.000 1.474 436 K HN 0.737 nan 8.250 nan 0.000 0.474 437 c N 0.269 118.696 118.600 -0.290 0.000 2.391 437 c HA -0.192 4.378 4.570 -0.000 0.000 0.276 437 c C 2.826 176.413 174.090 -0.838 0.000 1.217 437 c CA 1.481 57.454 56.329 -0.593 0.000 1.766 437 c CB -0.472 41.575 42.510 -0.771 0.000 2.046 437 c HN 0.861 nan 8.230 nan 0.000 0.475 438 S N -0.401 114.936 115.700 -0.604 0.000 2.382 438 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 438 S C 1.939 176.443 174.600 -0.160 0.000 1.027 438 S CA 1.433 59.452 58.200 -0.303 0.000 0.991 438 S CB -0.254 62.937 63.200 -0.016 0.000 0.823 438 S HN 0.734 nan 8.310 nan 0.000 0.469 439 Q N -0.428 119.288 119.800 -0.140 0.000 2.245 439 Q HA 0.094 4.434 4.340 -0.000 0.000 0.201 439 Q C 2.138 178.086 176.000 -0.088 0.000 0.955 439 Q CA 0.892 56.648 55.803 -0.078 0.000 0.870 439 Q CB -0.067 28.637 28.738 -0.057 0.000 0.945 439 Q HN 0.595 nan 8.270 nan 0.000 0.461 440 M N 0.044 119.558 119.600 -0.143 0.000 2.171 440 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 440 M C 1.913 178.150 176.300 -0.105 0.000 1.087 440 M CA 1.301 56.529 55.300 -0.119 0.000 1.154 440 M CB -0.045 32.470 32.600 -0.142 0.000 1.331 440 M HN 0.142 nan 8.290 nan 0.000 0.431 441 L N 0.148 121.265 121.223 -0.177 0.000 2.418 441 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 441 L C 0.473 177.343 176.870 0.001 0.000 1.125 441 L CA 0.286 55.074 54.840 -0.087 0.000 0.835 441 L CB -1.194 40.797 42.059 -0.113 0.000 0.953 441 L HN 0.557 nan 8.230 nan 0.000 0.454 442 T N -2.127 112.418 114.554 -0.015 0.000 0.542 442 T HA 0.087 4.437 4.350 -0.000 0.000 0.774 442 T C 0.053 174.848 174.700 0.158 0.000 0.992 442 T CA -0.090 62.046 62.100 0.060 0.000 4.076 442 T CB -1.431 67.473 68.868 0.060 0.000 2.303 442 T HN 1.314 nan 8.240 nan 0.000 0.398 443 G N 1.490 110.401 108.800 0.185 0.000 2.661 443 G HA2 0.495 4.455 3.960 -0.000 0.000 0.685 443 G HA3 0.495 4.455 3.960 -0.000 0.000 0.685 443 G C 0.082 175.050 174.900 0.113 0.000 1.298 443 G CA 0.119 45.372 45.100 0.255 0.000 0.855 443 G HN 2.600 nan 8.290 nan 0.000 0.560 444 G N -1.034 107.621 108.800 -0.243 0.000 2.343 444 G HA2 0.654 4.614 3.960 -0.000 0.000 0.319 444 G HA3 0.654 4.614 3.960 -0.000 0.000 0.319 444 G C -0.468 173.758 174.900 -1.124 0.000 1.126 444 G CA 0.020 44.482 45.100 -1.063 0.000 0.889 444 G HN 1.146 nan 8.290 nan 0.000 0.457 445 W N 2.681 122.839 121.300 -1.903 0.000 3.005 445 W HA 0.323 4.983 4.660 -0.000 0.000 0.343 445 W C -1.185 174.417 176.519 -1.529 0.000 1.243 445 W CA -1.233 55.052 57.345 -1.767 0.000 1.186 445 W CB 1.428 29.825 29.460 -1.771 0.000 1.453 445 W HN 0.461 nan 8.180 nan 0.000 0.575 446 W N 4.060 124.757 121.300 -1.005 0.000 1.496 446 W HA 0.180 4.840 4.660 -0.000 0.000 0.422 446 W C -0.561 175.810 176.519 -0.246 0.000 0.638 446 W CA -0.365 56.699 57.345 -0.469 0.000 2.105 446 W CB -1.067 28.151 29.460 -0.404 0.000 1.639 446 W HN -0.050 nan 8.180 nan 0.000 0.304 447 F N 0.981 121.022 119.950 0.153 0.000 2.545 447 F HA -0.052 4.475 4.527 -0.000 0.000 0.348 447 F C 1.405 177.280 175.800 0.126 0.000 1.163 447 F CA 0.696 58.811 58.000 0.192 0.000 1.331 447 F CB 0.474 39.530 39.000 0.093 0.000 1.138 447 F HN 0.039 nan 8.300 nan 0.000 0.602 448 D N 0.941 121.535 120.400 0.323 0.000 3.016 448 D HA 0.324 4.964 4.640 -0.000 0.000 0.237 448 D C 0.324 176.709 176.300 0.142 0.000 1.275 448 D CA 0.247 54.357 54.000 0.182 0.000 1.231 448 D CB 0.045 40.928 40.800 0.138 0.000 0.924 448 D HN 0.380 nan 8.370 nan 0.000 0.200 449 A N -0.606 122.275 122.820 0.102 0.000 3.163 449 A HA 0.557 4.877 4.320 -0.000 0.000 0.283 449 A C 0.721 178.343 177.584 0.062 0.000 1.412 449 A CA 0.173 52.245 52.037 0.057 0.000 1.053 449 A CB -1.160 17.863 19.000 0.039 0.000 1.082 449 A HN 0.596 nan 8.150 nan 0.000 0.639 450 c N -2.384 116.286 118.600 0.118 0.000 5.885 450 c HA 0.049 4.619 4.570 -0.000 0.000 0.328 450 c C 1.546 175.822 174.090 0.308 0.000 2.433 450 c CA 0.174 56.604 56.329 0.168 0.000 2.197 450 c CB -1.358 41.157 42.510 0.008 0.000 3.236 450 c HN 2.548 nan 8.230 nan 0.000 0.260 451 G N -0.060 108.847 108.800 0.178 0.000 2.525 451 G HA2 0.187 4.146 3.960 -0.000 0.000 0.685 451 G HA3 0.187 4.146 3.960 -0.000 0.000 0.685 451 G C -2.275 172.693 174.900 0.113 0.000 1.290 451 G CA 0.042 45.239 45.100 0.161 0.000 0.915 451 G HN 0.548 nan 8.290 nan 0.000 0.548 452 P HA 0.198 nan 4.420 nan 0.000 0.242 452 P C 0.578 177.843 177.300 -0.059 0.000 1.197 452 P CA 1.465 64.552 63.100 -0.023 0.000 0.765 452 P CB 0.128 31.773 31.700 -0.091 0.000 0.936 453 S N -1.806 113.910 115.700 0.026 0.000 2.615 453 S HA 0.668 5.138 4.470 -0.000 0.000 0.269 453 S C -1.247 173.174 174.600 -0.299 0.000 1.161 453 S CA -0.773 57.406 58.200 -0.035 0.000 0.817 453 S CB 1.511 64.714 63.200 0.005 0.000 1.131 453 S HN -0.072 nan 8.310 nan 0.000 0.467 454 N N 0.081 118.367 118.700 -0.691 0.000 4.036 454 N HA 0.173 4.913 4.740 -0.000 0.000 0.178 454 N C -1.071 173.932 175.510 -0.844 0.000 1.378 454 N CA -0.293 51.978 53.050 -1.297 0.000 0.851 454 N CB 0.110 38.347 38.487 -0.417 0.000 1.714 454 N HN 0.449 nan 8.380 nan 0.000 0.771 455 L N 1.260 121.780 121.223 -1.172 0.000 2.554 455 L HA 0.321 4.661 4.340 -0.000 0.000 0.226 455 L C 0.949 177.642 176.870 -0.295 0.000 1.137 455 L CA 0.625 55.211 54.840 -0.424 0.000 0.863 455 L CB -0.358 41.632 42.059 -0.116 0.000 0.985 455 L HN 0.492 nan 8.230 nan 0.000 0.451 456 N N -0.266 118.247 118.700 -0.311 0.000 2.320 456 N HA 0.183 4.923 4.740 -0.000 0.000 0.237 456 N C 0.803 176.308 175.510 -0.009 0.000 1.129 456 N CA 0.218 53.206 53.050 -0.104 0.000 0.854 456 N CB 0.521 39.156 38.487 0.247 0.000 1.083 456 N HN 0.207 nan 8.380 nan 0.000 0.504 457 G N 0.137 108.893 108.800 -0.074 0.000 2.510 457 G HA2 0.358 4.318 3.960 -0.000 0.000 0.280 457 G HA3 0.358 4.318 3.960 -0.000 0.000 0.280 457 G C 0.015 174.932 174.900 0.028 0.000 1.386 457 G CA -0.445 44.666 45.100 0.019 0.000 1.047 457 G HN 0.107 nan 8.290 nan 0.000 0.527 458 M N -0.283 119.324 119.600 0.012 0.000 2.239 458 M HA 0.263 4.743 4.480 -0.000 0.000 0.348 458 M C -0.808 175.384 176.300 -0.179 0.000 1.239 458 M CA -0.239 54.992 55.300 -0.115 0.000 1.114 458 M CB 0.377 32.813 32.600 -0.273 0.000 1.641 458 M HN 0.401 nan 8.290 nan 0.000 0.453 459 Y N 4.511 124.664 120.300 -0.245 0.000 2.336 459 Y HA 0.370 4.920 4.550 -0.000 0.000 0.335 459 Y C -1.536 174.207 175.900 -0.262 0.000 1.046 459 Y CA -0.088 57.937 58.100 -0.126 0.000 1.198 459 Y CB 0.371 38.823 38.460 -0.013 0.000 1.182 459 Y HN 0.565 nan 8.280 nan 0.000 0.502 460 Y N 7.414 127.563 120.300 -0.251 0.000 2.393 460 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 460 Y C -2.109 173.613 175.900 -0.297 0.000 0.988 460 Y CA -2.575 55.415 58.100 -0.184 0.000 1.078 460 Y CB 1.409 39.732 38.460 -0.229 0.000 1.203 460 Y HN 0.524 nan 8.280 nan 0.000 0.453 461 P HA 0.027 nan 4.420 nan 0.000 0.277 461 P C -0.787 175.924 177.300 -0.981 0.000 1.271 461 P CA -0.620 62.273 63.100 -0.345 0.000 0.795 461 P CB 0.951 32.603 31.700 -0.080 0.000 1.101 462 Q N 0.540 119.468 119.800 -1.453 0.000 2.369 462 Q HA -0.069 4.271 4.340 -0.000 0.000 0.295 462 Q C 0.081 175.722 176.000 -0.597 0.000 1.075 462 Q CA 0.469 55.529 55.803 -1.239 0.000 0.941 462 Q CB -0.031 28.335 28.738 -0.621 0.000 1.260 462 Q HN 0.329 nan 8.270 nan 0.000 0.417 463 R N 1.662 121.877 120.500 -0.475 0.000 3.656 463 R HA -0.234 4.106 4.340 -0.000 0.000 0.297 463 R C -0.095 176.036 176.300 -0.282 0.000 1.166 463 R CA 1.213 57.141 56.100 -0.287 0.000 0.799 463 R CB -1.330 28.855 30.300 -0.190 0.000 1.285 463 R HN 0.838 nan 8.270 nan 0.000 0.477 464 Q N -1.286 118.290 119.800 -0.374 0.000 1.752 464 Q HA 0.021 4.361 4.340 -0.000 0.000 0.169 464 Q C 0.422 176.137 176.000 -0.475 0.000 0.747 464 Q CA 0.128 55.730 55.803 -0.336 0.000 0.814 464 Q CB 0.435 29.052 28.738 -0.201 0.000 1.218 464 Q HN 0.453 nan 8.270 nan 0.000 0.384 465 N N 0.529 118.912 118.700 -0.528 0.000 2.383 465 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 465 N C 0.180 175.358 175.510 -0.553 0.000 1.141 465 N CA 0.536 53.245 53.050 -0.568 0.000 0.851 465 N CB 0.466 38.528 38.487 -0.709 0.000 0.976 465 N HN 0.063 nan 8.380 nan 0.000 0.465 466 T N -2.562 111.749 114.554 -0.404 0.000 2.924 466 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 466 T C -0.008 174.554 174.700 -0.229 0.000 1.045 466 T CA -0.692 61.254 62.100 -0.256 0.000 1.015 466 T CB 1.320 70.108 68.868 -0.133 0.000 1.103 466 T HN 0.049 nan 8.240 nan 0.000 0.496 467 N N -0.202 118.412 118.700 -0.143 0.000 2.714 467 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 467 N C -1.054 174.355 175.510 -0.168 0.000 1.117 467 N CA 0.779 53.754 53.050 -0.126 0.000 0.719 467 N CB -0.905 37.513 38.487 -0.115 0.000 1.081 467 N HN 0.532 nan 8.380 nan 0.000 0.557 468 K N -0.001 120.272 120.400 -0.213 0.000 2.404 468 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 468 K C 0.424 176.970 176.600 -0.090 0.000 1.026 468 K CA -0.225 55.919 56.287 -0.238 0.000 0.951 468 K CB 1.301 33.465 32.500 -0.561 0.000 1.203 468 K HN 0.206 nan 8.250 nan 0.000 0.446 469 A N 2.454 125.247 122.820 -0.045 0.000 2.261 469 A HA -0.025 4.295 4.320 -0.000 0.000 0.208 469 A C 1.252 178.850 177.584 0.025 0.000 1.223 469 A CA 0.614 52.647 52.037 -0.008 0.000 0.833 469 A CB -0.560 18.430 19.000 -0.016 0.000 0.830 469 A HN 0.807 nan 8.150 nan 0.000 0.483 470 N N -1.110 117.632 118.700 0.070 0.000 2.181 470 N HA 0.121 4.860 4.740 -0.000 0.000 0.207 470 N C 0.982 176.626 175.510 0.222 0.000 1.182 470 N CA 0.381 53.512 53.050 0.136 0.000 0.893 470 N CB 0.299 38.895 38.487 0.182 0.000 1.032 470 N HN 0.397 nan 8.380 nan 0.000 0.513 471 G N 0.573 109.527 108.800 0.257 0.000 2.509 471 G HA2 0.390 4.350 3.960 -0.000 0.000 0.269 471 G HA3 0.390 4.350 3.960 -0.000 0.000 0.269 471 G C -0.168 174.793 174.900 0.101 0.000 1.416 471 G CA -0.605 44.659 45.100 0.273 0.000 1.052 471 G HN 0.137 nan 8.290 nan 0.000 0.542 472 I N 1.176 121.790 120.570 0.074 0.000 2.278 472 I HA 0.186 4.356 4.170 -0.000 0.000 0.296 472 I C 0.477 176.641 176.117 0.079 0.000 1.121 472 I CA -0.120 61.192 61.300 0.021 0.000 1.267 472 I CB 0.089 38.095 38.000 0.011 0.000 1.447 472 I HN 0.417 nan 8.210 nan 0.000 0.509 473 K N 6.329 126.766 120.400 0.061 0.000 2.156 473 K HA 0.421 4.741 4.320 -0.000 0.000 0.250 473 K C -0.954 175.797 176.600 0.251 0.000 0.955 473 K CA -0.794 55.582 56.287 0.149 0.000 0.855 473 K CB 2.369 34.924 32.500 0.092 0.000 1.101 473 K HN 0.596 nan 8.250 nan 0.000 0.434 474 W N 3.182 124.556 121.300 0.123 0.000 1.752 474 W HA 0.283 4.943 4.660 -0.000 0.000 0.308 474 W C -0.210 176.420 176.519 0.185 0.000 0.978 474 W CA -0.426 57.022 57.345 0.171 0.000 1.401 474 W CB 0.936 30.537 29.460 0.235 0.000 1.522 474 W HN 0.962 nan 8.180 nan 0.000 0.359 475 A N 2.178 125.015 122.820 0.029 0.000 1.927 475 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 475 A C 2.089 179.687 177.584 0.023 0.000 1.185 475 A CA 2.801 54.851 52.037 0.021 0.000 0.639 475 A CB -0.741 18.246 19.000 -0.022 0.000 0.820 475 A HN 0.754 nan 8.150 nan 0.000 0.451 476 A N -2.487 120.282 122.820 -0.085 0.000 2.084 476 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 476 A C 1.855 179.587 177.584 0.246 0.000 1.161 476 A CA 1.816 53.867 52.037 0.023 0.000 0.653 476 A CB -0.573 18.389 19.000 -0.064 0.000 0.802 476 A HN 0.931 nan 8.150 nan 0.000 0.457 477 W N -0.264 121.139 121.300 0.171 0.000 2.780 477 W HA 0.219 4.879 4.660 -0.000 0.000 0.272 477 W C 1.345 177.890 176.519 0.044 0.000 1.116 477 W CA 1.210 58.651 57.345 0.160 0.000 1.600 477 W CB 0.301 29.927 29.460 0.278 0.000 1.086 477 W HN 0.055 nan 8.180 nan 0.000 0.584 478 K N 0.514 120.868 120.400 -0.076 0.000 2.358 478 K HA 0.383 4.703 4.320 -0.000 0.000 0.200 478 K C 0.481 176.998 176.600 -0.138 0.000 1.030 478 K CA 0.693 56.744 56.287 -0.394 0.000 1.097 478 K CB 0.566 32.673 32.500 -0.655 0.000 0.862 478 K HN 0.170 nan 8.250 nan 0.000 0.534 479 G N 1.748 110.540 108.800 -0.014 0.000 2.755 479 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 479 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 479 G C -0.461 174.469 174.900 0.050 0.000 1.427 479 G CA -0.697 44.409 45.100 0.009 0.000 0.873 479 G HN 0.110 nan 8.290 nan 0.000 0.580 480 S N 0.705 116.425 115.700 0.034 0.000 2.537 480 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 480 S C 1.590 176.213 174.600 0.040 0.000 1.299 480 S CA 1.620 59.842 58.200 0.037 0.000 1.067 480 S CB 1.017 64.227 63.200 0.017 0.000 0.864 480 S HN 2.531 nan 8.310 nan 0.000 0.494 481 G N 2.113 110.937 108.800 0.040 0.000 2.339 481 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 481 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 481 G C -0.086 174.815 174.900 0.001 0.000 1.015 481 G CA -0.378 44.724 45.100 0.004 0.000 0.635 481 G HN 0.677 nan 8.290 nan 0.000 0.499 482 Y N 2.546 122.824 120.300 -0.037 0.000 2.377 482 Y HA 0.583 5.133 4.550 -0.000 0.000 0.330 482 Y C 0.525 176.437 175.900 0.020 0.000 1.108 482 Y CA 0.410 58.493 58.100 -0.029 0.000 1.308 482 Y CB 1.338 39.770 38.460 -0.047 0.000 1.216 482 Y HN 0.189 nan 8.280 nan 0.000 0.518 483 S N 7.084 122.531 115.700 -0.422 0.000 2.438 483 S HA 0.473 4.943 4.470 -0.000 0.000 0.316 483 S C -0.633 173.938 174.600 -0.047 0.000 1.084 483 S CA -0.831 57.294 58.200 -0.126 0.000 1.107 483 S CB -0.103 63.074 63.200 -0.039 0.000 0.981 483 S HN 0.714 nan 8.310 nan 0.000 0.466 484 L N 4.631 125.926 121.223 0.121 0.000 2.476 484 L HA 0.278 4.618 4.340 -0.000 0.000 0.264 484 L C 1.776 178.585 176.870 -0.103 0.000 1.224 484 L CA -0.116 54.798 54.840 0.124 0.000 0.821 484 L CB 0.380 42.536 42.059 0.162 0.000 1.101 484 L HN 0.697 nan 8.230 nan 0.000 0.488 485 K N 0.712 120.835 120.400 -0.461 0.000 2.242 485 K HA 0.253 4.573 4.320 -0.000 0.000 0.200 485 K C 0.090 176.544 176.600 -0.244 0.000 1.050 485 K CA 0.702 56.467 56.287 -0.870 0.000 0.981 485 K CB 0.477 32.004 32.500 -1.622 0.000 0.795 485 K HN 0.723 nan 8.250 nan 0.000 0.477 486 A N 0.487 123.208 122.820 -0.166 0.000 2.574 486 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 486 A C -1.052 176.478 177.584 -0.090 0.000 1.062 486 A CA -0.611 51.373 52.037 -0.088 0.000 0.686 486 A CB 1.586 20.491 19.000 -0.159 0.000 1.285 486 A HN 0.205 nan 8.150 nan 0.000 0.403 487 T N -1.551 112.953 114.554 -0.084 0.000 2.923 487 T HA 0.791 5.141 4.350 -0.000 0.000 0.311 487 T C -0.752 173.884 174.700 -0.108 0.000 1.183 487 T CA -0.167 61.877 62.100 -0.095 0.000 1.020 487 T CB 1.829 70.671 68.868 -0.042 0.000 1.165 487 T HN 1.827 nan 8.240 nan 0.000 0.482 488 T N 2.578 117.058 114.554 -0.122 0.000 3.032 488 T HA 0.622 4.972 4.350 -0.000 0.000 0.312 488 T C -1.303 173.332 174.700 -0.110 0.000 1.078 488 T CA -0.730 61.299 62.100 -0.118 0.000 1.028 488 T CB 1.056 69.834 68.868 -0.151 0.000 1.091 488 T HN 0.776 nan 8.240 nan 0.000 0.457 489 M N 6.027 125.569 119.600 -0.097 0.000 2.181 489 M HA 0.599 5.079 4.480 -0.000 0.000 0.323 489 M C -0.383 175.839 176.300 -0.130 0.000 1.004 489 M CA -0.701 54.535 55.300 -0.106 0.000 0.941 489 M CB 1.894 34.471 32.600 -0.038 0.000 1.579 489 M HN 0.653 nan 8.290 nan 0.000 0.427 490 M N 4.002 123.525 119.600 -0.127 0.000 2.550 490 M HA 0.832 5.312 4.480 -0.000 0.000 0.292 490 M C -1.203 175.191 176.300 0.157 0.000 1.221 490 M CA -1.009 54.294 55.300 0.005 0.000 0.873 490 M CB 2.583 35.185 32.600 0.002 0.000 1.727 490 M HN 0.773 nan 8.290 nan 0.000 0.459 491 I N -0.607 120.145 120.570 0.302 0.000 2.892 491 I HA 0.873 5.043 4.170 -0.000 0.000 0.306 491 I C -1.230 175.151 176.117 0.440 0.000 1.078 491 I CA -0.750 60.782 61.300 0.386 0.000 1.032 491 I CB 2.484 40.627 38.000 0.237 0.000 1.229 491 I HN 1.016 nan 8.210 nan 0.000 0.435 492 R N 4.808 125.500 120.500 0.321 0.000 2.579 492 R HA 0.480 4.819 4.340 -0.000 0.000 0.260 492 R C -3.218 172.969 176.300 -0.189 0.000 1.103 492 R CA -1.112 54.936 56.100 -0.087 0.000 0.942 492 R CB 2.871 32.668 30.300 -0.838 0.000 1.251 492 R HN 0.524 nan 8.270 nan 0.000 0.450 493 P HA 0.127 nan 4.420 nan 0.000 0.293 493 P C -0.629 176.475 177.300 -0.326 0.000 1.298 493 P CA -0.343 62.408 63.100 -0.581 0.000 0.757 493 P CB 0.493 31.715 31.700 -0.797 0.000 1.262 494 A N 0.808 123.478 122.820 -0.250 0.000 2.805 494 A HA 0.295 4.615 4.320 -0.000 0.000 0.301 494 A C 0.242 177.720 177.584 -0.177 0.000 1.557 494 A CA -0.123 51.809 52.037 -0.175 0.000 1.254 494 A CB -1.527 17.397 19.000 -0.126 0.000 1.114 494 A HN 0.553 nan 8.150 nan 0.000 0.553 495 D N 0.000 120.278 120.400 -0.204 0.000 6.856 495 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 495 D CA 0.000 53.894 54.000 -0.178 0.000 0.868 495 D CB 0.000 40.676 40.800 -0.206 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683