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 1u7v_1_C DATA FIRST_RESID 272 DATA SEQUENCE AFWCSIAYYE LNQRVGETFH ASQPSLTVDG FTDPSNSERF CLGLLSNVNR DATA SEQUENCE NATVEMTRRH IGRGVRLYYI GGEVFAECLS DSAIFVQSPN CNQRYGWHPA DATA SEQUENCE TVCKIPPGCN LKIFNNQEFA ALLAQSVNQG FEAVYQLTRM CTIRMSFVKG DATA SEQUENCE WGAEYRRQTV TSTPCWIELH LNGPLQWLDK VLTQMGSPSV RCSXM 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 272 A HA 0.000 nan 4.320 nan 0.000 0.244 272 A C 0.000 177.468 177.584 -0.193 0.000 1.274 272 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 272 A CB 0.000 18.884 19.000 -0.193 0.000 0.831 273 F N 0.956 121.014 119.950 0.180 0.000 3.267 273 F HA 0.053 4.580 4.527 -0.000 0.000 0.401 273 F C 1.464 177.286 175.800 0.038 0.000 1.112 273 F CA 0.315 58.379 58.000 0.107 0.000 0.798 273 F CB -0.574 38.439 39.000 0.020 0.000 1.721 273 F HN 1.070 nan 8.300 nan 0.000 0.489 274 W N 0.843 122.289 121.300 0.243 0.000 3.327 274 W HA -0.438 4.222 4.660 -0.000 0.000 0.266 274 W C -0.104 176.409 176.519 -0.009 0.000 0.987 274 W CA 1.272 58.702 57.345 0.142 0.000 0.627 274 W CB -2.269 27.367 29.460 0.294 0.000 1.986 274 W HN 0.682 nan 8.180 nan 0.000 1.638 275 C N 0.035 119.035 119.300 -0.500 0.000 3.136 275 C HA 0.637 5.097 4.460 -0.000 0.000 0.376 275 C C 0.061 174.721 174.990 -0.549 0.000 1.114 275 C CA -0.380 58.273 59.018 -0.608 0.000 1.110 275 C CB 1.088 28.228 27.740 -1.000 0.000 1.452 275 C HN 0.979 nan 8.230 nan 0.000 0.542 276 S N 2.330 117.777 115.700 -0.421 0.000 2.568 276 S HA 0.909 5.379 4.470 -0.000 0.000 0.302 276 S C -0.857 173.483 174.600 -0.433 0.000 1.082 276 S CA -0.720 57.160 58.200 -0.535 0.000 1.009 276 S CB 1.339 64.193 63.200 -0.576 0.000 1.069 276 S HN 1.036 nan 8.310 nan 0.000 0.500 277 I N 1.000 121.319 120.570 -0.419 0.000 2.533 277 I HA 0.641 4.811 4.170 -0.000 0.000 0.290 277 I C -0.391 175.627 176.117 -0.164 0.000 1.056 277 I CA -1.087 60.076 61.300 -0.227 0.000 1.057 277 I CB 2.008 39.967 38.000 -0.068 0.000 1.240 277 I HN 0.864 nan 8.210 nan 0.000 0.423 278 A N 5.273 128.040 122.820 -0.088 0.000 2.303 278 A HA 0.609 4.929 4.320 -0.000 0.000 0.320 278 A C -1.375 176.248 177.584 0.065 0.000 1.192 278 A CA -0.409 51.588 52.037 -0.066 0.000 0.821 278 A CB 0.821 19.709 19.000 -0.187 0.000 1.188 278 A HN 0.626 nan 8.150 nan 0.000 0.492 279 Y N 2.878 123.129 120.300 -0.081 0.000 2.308 279 Y HA 0.634 5.184 4.550 -0.000 0.000 0.329 279 Y C -1.456 174.185 175.900 -0.433 0.000 1.111 279 Y CA -0.922 57.072 58.100 -0.176 0.000 1.179 279 Y CB 0.502 38.860 38.460 -0.170 0.000 1.201 279 Y HN 0.598 nan 8.280 nan 0.000 0.483 280 Y N 2.539 122.110 120.300 -1.215 0.000 2.602 280 Y HA 0.503 5.053 4.550 -0.000 0.000 0.342 280 Y C -0.561 174.625 175.900 -1.189 0.000 1.029 280 Y CA -1.370 55.953 58.100 -1.295 0.000 1.080 280 Y CB 1.990 39.405 38.460 -1.741 0.000 1.284 280 Y HN 0.499 nan 8.280 nan 0.000 0.485 281 E N 2.983 122.887 120.200 -0.493 0.000 2.460 281 E HA 0.493 4.843 4.350 -0.000 0.000 0.249 281 E C -0.616 175.992 176.600 0.013 0.000 0.962 281 E CA -0.050 56.223 56.400 -0.212 0.000 0.787 281 E CB 0.906 30.474 29.700 -0.219 0.000 1.341 281 E HN 0.700 nan 8.360 nan 0.000 0.407 282 L N 1.388 122.733 121.223 0.203 0.000 6.210 282 L HA -0.358 3.982 4.340 -0.000 0.000 0.053 282 L C 0.935 177.994 176.870 0.314 0.000 2.854 282 L CA 1.544 56.500 54.840 0.194 0.000 1.330 282 L CB -1.042 41.062 42.059 0.076 0.000 3.064 282 L HN 0.607 nan 8.230 nan 0.000 1.109 283 N N 0.328 119.138 118.700 0.184 0.000 2.235 283 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 283 N C -0.089 175.532 175.510 0.186 0.000 1.177 283 N CA -0.034 53.147 53.050 0.217 0.000 0.874 283 N CB 0.859 39.411 38.487 0.108 0.000 1.097 283 N HN 0.493 nan 8.380 nan 0.000 0.518 284 Q N 1.316 121.175 119.800 0.099 0.000 2.290 284 Q HA 0.327 4.666 4.340 -0.000 0.000 0.259 284 Q C -0.772 175.109 176.000 -0.198 0.000 0.941 284 Q CA -0.651 55.133 55.803 -0.031 0.000 0.912 284 Q CB 1.405 30.102 28.738 -0.068 0.000 1.244 284 Q HN 0.119 nan 8.270 nan 0.000 0.441 285 R N 2.797 123.102 120.500 -0.326 0.000 2.296 285 R HA 0.327 4.667 4.340 -0.000 0.000 0.323 285 R C -1.630 174.385 176.300 -0.474 0.000 1.067 285 R CA 0.020 55.686 56.100 -0.723 0.000 0.946 285 R CB 0.158 30.069 30.300 -0.649 0.000 0.991 285 R HN 0.424 nan 8.270 nan 0.000 0.448 286 V N 5.092 124.687 119.914 -0.532 0.000 2.448 286 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 286 V C 0.560 176.598 176.094 -0.093 0.000 1.025 286 V CA 0.108 62.234 62.300 -0.289 0.000 0.859 286 V CB 0.966 32.597 31.823 -0.319 0.000 0.988 286 V HN 1.049 nan 8.190 nan 0.000 0.431 287 G N 4.825 113.610 108.800 -0.025 0.000 2.756 287 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.678 287 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.678 287 G C -0.684 174.224 174.900 0.013 0.000 1.349 287 G CA -0.596 44.540 45.100 0.060 0.000 0.847 287 G HN 0.737 nan 8.290 nan 0.000 0.548 288 E N -0.487 119.738 120.200 0.042 0.000 2.314 288 E HA 0.549 4.899 4.350 -0.000 0.000 0.262 288 E C 0.415 176.968 176.600 -0.078 0.000 1.093 288 E CA -0.215 56.169 56.400 -0.027 0.000 0.908 288 E CB 0.698 30.383 29.700 -0.025 0.000 1.091 288 E HN 0.490 nan 8.360 nan 0.000 0.425 289 T N 1.953 116.407 114.554 -0.166 0.000 2.834 289 T HA 0.090 4.440 4.350 -0.000 0.000 0.298 289 T C -0.643 173.743 174.700 -0.523 0.000 0.966 289 T CA -0.042 61.859 62.100 -0.333 0.000 1.141 289 T CB -0.089 68.563 68.868 -0.359 0.000 0.905 289 T HN 0.216 nan 8.240 nan 0.000 0.535 290 F N 3.851 123.236 119.950 -0.941 0.000 2.404 290 F HA 0.350 4.877 4.527 -0.000 0.000 0.345 290 F C 0.180 175.375 175.800 -1.009 0.000 1.110 290 F CA -0.793 56.580 58.000 -1.045 0.000 1.130 290 F CB 0.577 38.490 39.000 -1.813 0.000 1.129 290 F HN 0.593 nan 8.300 nan 0.000 0.500 291 H N 4.395 122.830 119.070 -1.059 0.000 2.551 291 H HA 0.552 5.108 4.556 -0.000 0.000 0.321 291 H C -0.313 174.520 175.328 -0.826 0.000 1.028 291 H CA -0.622 54.768 56.048 -1.095 0.000 1.215 291 H CB 1.251 29.872 29.762 -1.903 0.000 1.414 291 H HN 0.746 nan 8.280 nan 0.000 0.480 292 A N 2.260 124.931 122.820 -0.249 0.000 2.396 292 A HA 0.283 4.603 4.320 -0.000 0.000 0.279 292 A C 0.928 178.789 177.584 0.462 0.000 1.165 292 A CA -0.051 52.068 52.037 0.136 0.000 0.824 292 A CB 0.036 18.949 19.000 -0.145 0.000 1.100 292 A HN 0.856 nan 8.150 nan 0.000 0.516 293 S N 1.705 117.733 115.700 0.547 0.000 2.511 293 S HA 0.120 4.590 4.470 -0.000 0.000 0.214 293 S C 0.509 175.360 174.600 0.419 0.000 0.997 293 S CA -0.124 58.374 58.200 0.497 0.000 0.908 293 S CB 0.193 63.591 63.200 0.329 0.000 0.803 293 S HN 0.689 nan 8.310 nan 0.000 0.504 294 Q N 1.570 121.651 119.800 0.468 0.000 2.271 294 Q HA 0.381 4.721 4.340 -0.000 0.000 0.258 294 Q C -2.199 174.089 176.000 0.479 0.000 0.936 294 Q CA -2.244 53.790 55.803 0.384 0.000 0.909 294 Q CB 1.471 30.392 28.738 0.305 0.000 1.253 294 Q HN 0.045 nan 8.270 nan 0.000 0.440 295 P HA -0.114 nan 4.420 nan 0.000 0.222 295 P C -0.003 177.419 177.300 0.203 0.000 1.142 295 P CA 1.176 64.327 63.100 0.085 0.000 0.788 295 P CB 0.453 32.169 31.700 0.027 0.000 0.767 296 S N -0.327 115.548 115.700 0.292 0.000 2.750 296 S HA 0.500 4.970 4.470 -0.000 0.000 0.276 296 S C -0.860 173.909 174.600 0.281 0.000 1.165 296 S CA -0.749 57.630 58.200 0.299 0.000 1.047 296 S CB -0.036 63.249 63.200 0.142 0.000 1.056 296 S HN -0.124 nan 8.310 nan 0.000 0.481 297 L N 2.117 123.538 121.223 0.330 0.000 2.177 297 L HA 0.898 5.238 4.340 -0.000 0.000 0.255 297 L C -0.772 176.204 176.870 0.176 0.000 1.065 297 L CA -0.715 54.274 54.840 0.249 0.000 0.982 297 L CB 0.574 42.802 42.059 0.280 0.000 1.559 297 L HN 0.511 nan 8.230 nan 0.000 0.492 298 T N 0.222 114.834 114.554 0.097 0.000 3.041 298 T HA 0.575 4.925 4.350 -0.000 0.000 0.321 298 T C -0.973 173.705 174.700 -0.036 0.000 1.184 298 T CA -0.334 61.799 62.100 0.055 0.000 1.050 298 T CB 2.238 71.137 68.868 0.051 0.000 1.159 298 T HN 0.468 nan 8.240 nan 0.000 0.469 299 V N 4.038 123.930 119.914 -0.037 0.000 2.293 299 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 299 V C -0.300 175.619 176.094 -0.291 0.000 1.021 299 V CA -0.731 61.471 62.300 -0.164 0.000 0.815 299 V CB 0.666 32.470 31.823 -0.030 0.000 1.025 299 V HN 1.025 nan 8.190 nan 0.000 0.448 300 D N 3.066 123.223 120.400 -0.405 0.000 2.650 300 D HA 0.586 5.226 4.640 -0.000 0.000 0.255 300 D C 0.926 176.784 176.300 -0.736 0.000 1.135 300 D CA -0.305 53.352 54.000 -0.572 0.000 1.099 300 D CB 1.580 42.081 40.800 -0.498 0.000 1.273 300 D HN 0.354 nan 8.370 nan 0.000 0.628 301 G N -1.114 107.147 108.800 -0.899 0.000 3.707 301 G HA2 0.276 4.236 3.960 -0.000 0.000 0.286 301 G HA3 0.276 4.236 3.960 -0.000 0.000 0.286 301 G C -0.649 173.930 174.900 -0.535 0.000 1.112 301 G CA -0.319 44.350 45.100 -0.719 0.000 0.861 301 G HN 0.160 nan 8.290 nan 0.000 0.534 302 F N 0.076 119.901 119.950 -0.208 0.000 2.362 302 F HA 0.480 5.006 4.527 -0.000 0.000 0.340 302 F C 1.531 177.258 175.800 -0.123 0.000 1.088 302 F CA -1.054 56.862 58.000 -0.140 0.000 1.096 302 F CB 0.812 39.750 39.000 -0.104 0.000 1.486 302 F HN -0.044 nan 8.300 nan 0.000 0.500 303 T N -3.075 111.574 114.554 0.157 0.000 3.266 303 T HA 0.157 4.507 4.350 -0.000 0.000 0.278 303 T C -0.442 174.290 174.700 0.053 0.000 1.010 303 T CA -0.435 61.701 62.100 0.060 0.000 0.909 303 T CB -0.679 68.209 68.868 0.034 0.000 1.122 303 T HN 0.284 nan 8.240 nan 0.000 0.536 304 D N 3.702 124.145 120.400 0.072 0.000 2.338 304 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 304 D C -0.995 175.356 176.300 0.086 0.000 1.237 304 D CA -2.232 51.807 54.000 0.065 0.000 0.883 304 D CB 1.665 42.508 40.800 0.070 0.000 1.087 304 D HN 0.118 nan 8.370 nan 0.000 0.485 305 P HA -0.023 nan 4.420 nan 0.000 0.237 305 P C -0.357 177.002 177.300 0.098 0.000 1.178 305 P CA 0.280 63.432 63.100 0.086 0.000 0.766 305 P CB 0.209 31.943 31.700 0.056 0.000 0.876 306 S N -1.112 114.647 115.700 0.097 0.000 2.407 306 S HA 0.266 4.736 4.470 -0.000 0.000 0.166 306 S C -0.341 174.328 174.600 0.116 0.000 1.445 306 S CA -0.780 57.476 58.200 0.093 0.000 1.260 306 S CB -0.700 62.534 63.200 0.058 0.000 1.401 306 S HN -0.124 nan 8.310 nan 0.000 0.379 307 N N 2.128 120.935 118.700 0.179 0.000 2.569 307 N HA 0.193 4.933 4.740 -0.000 0.000 0.254 307 N C 0.950 176.634 175.510 0.291 0.000 1.004 307 N CA -0.108 53.058 53.050 0.192 0.000 0.904 307 N CB 1.959 40.549 38.487 0.172 0.000 1.165 307 N HN 0.488 nan 8.380 nan 0.000 0.513 308 S N 1.951 117.784 115.700 0.222 0.000 2.528 308 S HA -0.092 4.378 4.470 -0.000 0.000 0.244 308 S C 0.642 175.477 174.600 0.391 0.000 0.982 308 S CA 0.970 59.321 58.200 0.251 0.000 0.953 308 S CB -0.081 63.219 63.200 0.167 0.000 0.754 308 S HN 0.669 nan 8.310 nan 0.000 0.529 309 E N 0.166 120.561 120.200 0.325 0.000 2.583 309 E HA 0.252 4.602 4.350 -0.000 0.000 0.213 309 E C -0.306 176.414 176.600 0.200 0.000 0.989 309 E CA -0.219 56.344 56.400 0.272 0.000 0.991 309 E CB 0.598 30.413 29.700 0.191 0.000 1.040 309 E HN 0.403 nan 8.360 nan 0.000 0.481 310 R N 1.120 121.747 120.500 0.211 0.000 2.569 310 R HA 0.233 4.573 4.340 -0.000 0.000 0.293 310 R C -1.356 174.947 176.300 0.005 0.000 1.186 310 R CA -0.347 55.798 56.100 0.075 0.000 0.956 310 R CB 1.176 31.538 30.300 0.103 0.000 1.196 310 R HN 0.049 nan 8.270 nan 0.000 0.444 311 F N 4.365 123.964 119.950 -0.586 0.000 2.462 311 F HA 0.203 4.730 4.527 -0.000 0.000 0.354 311 F C -0.105 175.480 175.800 -0.359 0.000 1.192 311 F CA -0.799 56.740 58.000 -0.769 0.000 1.173 311 F CB 0.414 38.678 39.000 -1.227 0.000 1.402 311 F HN 0.471 nan 8.300 nan 0.000 0.595 312 C N 7.289 126.566 119.300 -0.039 0.000 2.442 312 C HA 0.150 4.610 4.460 -0.000 0.000 0.362 312 C C 1.733 176.513 174.990 -0.350 0.000 1.242 312 C CA -0.584 58.324 59.018 -0.184 0.000 1.741 312 C CB -0.561 27.171 27.740 -0.013 0.000 2.378 312 C HN 0.895 nan 8.230 nan 0.000 0.549 313 L N 2.842 123.691 121.223 -0.622 0.000 2.313 313 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 313 L C 2.603 179.210 176.870 -0.438 0.000 1.119 313 L CA 1.147 55.535 54.840 -0.753 0.000 0.809 313 L CB -0.719 40.653 42.059 -1.145 0.000 0.933 313 L HN 0.939 nan 8.230 nan 0.000 0.449 314 G N 1.857 110.466 108.800 -0.318 0.000 2.450 314 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 314 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 314 G C 1.402 176.246 174.900 -0.094 0.000 1.130 314 G CA 0.996 45.992 45.100 -0.174 0.000 0.760 314 G HN 0.431 nan 8.290 nan 0.000 0.557 315 L N -0.999 120.178 121.223 -0.076 0.000 2.612 315 L HA 0.488 4.828 4.340 -0.000 0.000 0.230 315 L C 0.508 177.369 176.870 -0.015 0.000 1.140 315 L CA -0.132 54.693 54.840 -0.026 0.000 0.896 315 L CB -0.443 41.619 42.059 0.004 0.000 1.065 315 L HN -0.061 nan 8.230 nan 0.000 0.447 316 L N 1.579 122.779 121.223 -0.038 0.000 2.260 316 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 316 L C 0.775 177.661 176.870 0.027 0.000 1.057 316 L CA -0.356 54.491 54.840 0.013 0.000 0.811 316 L CB 1.067 43.149 42.059 0.039 0.000 1.184 316 L HN 0.393 nan 8.230 nan 0.000 0.429 317 S N 2.660 118.374 115.700 0.022 0.000 2.669 317 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 317 S C -0.270 174.337 174.600 0.012 0.000 1.225 317 S CA -0.753 57.456 58.200 0.015 0.000 0.991 317 S CB 1.600 64.803 63.200 0.006 0.000 0.987 317 S HN 0.755 nan 8.310 nan 0.000 0.552 318 N N 0.461 119.163 118.700 0.003 0.000 2.793 318 N HA 0.145 4.885 4.740 -0.000 0.000 0.251 318 N C 0.567 176.071 175.510 -0.010 0.000 1.308 318 N CA -0.343 52.700 53.050 -0.012 0.000 0.781 318 N CB 1.261 39.738 38.487 -0.017 0.000 1.439 318 N HN 0.597 nan 8.380 nan 0.000 0.562 319 V N 0.540 120.447 119.914 -0.012 0.000 2.636 319 V HA -0.178 3.942 4.120 -0.000 0.000 0.258 319 V C 0.603 176.692 176.094 -0.008 0.000 1.092 319 V CA 1.539 63.833 62.300 -0.009 0.000 1.110 319 V CB -0.576 31.241 31.823 -0.010 0.000 0.685 319 V HN 0.662 nan 8.190 nan 0.000 0.481 320 N N 0.317 119.010 118.700 -0.012 0.000 2.458 320 N HA 0.265 5.005 4.740 -0.000 0.000 0.274 320 N C 0.189 175.695 175.510 -0.007 0.000 1.242 320 N CA -0.345 52.699 53.050 -0.009 0.000 0.904 320 N CB 0.384 38.864 38.487 -0.012 0.000 1.206 320 N HN 0.491 nan 8.380 nan 0.000 0.510 321 R N 2.259 122.757 120.500 -0.004 0.000 2.298 321 R HA 0.104 4.443 4.340 -0.000 0.000 0.310 321 R C 0.062 176.367 176.300 0.008 0.000 1.068 321 R CA -0.397 55.704 56.100 0.002 0.000 0.957 321 R CB 0.382 30.687 30.300 0.008 0.000 1.003 321 R HN 0.272 nan 8.270 nan 0.000 0.454 322 N N 3.628 122.335 118.700 0.012 0.000 2.405 322 N HA 0.078 4.818 4.740 -0.000 0.000 0.269 322 N C 0.505 176.027 175.510 0.020 0.000 1.249 322 N CA -0.051 53.008 53.050 0.014 0.000 0.974 322 N CB 0.623 39.118 38.487 0.014 0.000 1.204 322 N HN 0.538 nan 8.380 nan 0.000 0.565 323 A N 0.198 123.030 122.820 0.020 0.000 1.858 323 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 323 A C 2.211 179.816 177.584 0.034 0.000 1.190 323 A CA 2.753 54.805 52.037 0.025 0.000 0.617 323 A CB -1.705 17.309 19.000 0.022 0.000 0.827 323 A HN 0.888 nan 8.150 nan 0.000 0.443 324 T N -1.177 113.396 114.554 0.032 0.000 2.635 324 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 324 T C 1.742 176.474 174.700 0.053 0.000 1.040 324 T CA 1.765 63.888 62.100 0.039 0.000 1.156 324 T CB -1.139 67.747 68.868 0.030 0.000 0.863 324 T HN 0.096 nan 8.240 nan 0.000 0.430 325 V N 2.002 121.946 119.914 0.050 0.000 2.255 325 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 325 V C 2.783 178.917 176.094 0.066 0.000 1.051 325 V CA 2.346 64.684 62.300 0.064 0.000 1.018 325 V CB -0.906 30.948 31.823 0.051 0.000 0.641 325 V HN 0.553 nan 8.190 nan 0.000 0.445 326 E N -0.439 119.790 120.200 0.049 0.000 2.085 326 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 326 E C 2.223 178.853 176.600 0.051 0.000 0.994 326 E CA 1.907 58.330 56.400 0.039 0.000 0.801 326 E CB -0.235 29.482 29.700 0.028 0.000 0.743 326 E HN 0.504 nan 8.360 nan 0.000 0.453 327 M N 0.196 119.839 119.600 0.070 0.000 2.117 327 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 327 M C 1.777 178.195 176.300 0.195 0.000 1.065 327 M CA 1.900 57.268 55.300 0.114 0.000 1.114 327 M CB -0.471 32.190 32.600 0.102 0.000 1.361 327 M HN 0.074 nan 8.290 nan 0.000 0.408 328 T N 0.795 115.441 114.554 0.154 0.000 2.867 328 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 328 T C 1.778 176.572 174.700 0.157 0.000 1.057 328 T CA 1.184 63.395 62.100 0.184 0.000 1.136 328 T CB -0.286 68.660 68.868 0.131 0.000 0.874 328 T HN 0.505 nan 8.240 nan 0.000 0.466 329 R N 0.866 121.412 120.500 0.076 0.000 2.120 329 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 329 R C 2.580 178.832 176.300 -0.080 0.000 1.123 329 R CA 1.049 57.133 56.100 -0.027 0.000 0.975 329 R CB -0.229 30.050 30.300 -0.035 0.000 0.866 329 R HN 0.282 nan 8.270 nan 0.000 0.446 330 R N 0.387 120.860 120.500 -0.045 0.000 2.193 330 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 330 R C 0.726 176.844 176.300 -0.304 0.000 1.110 330 R CA 1.495 57.491 56.100 -0.173 0.000 0.988 330 R CB 0.016 30.191 30.300 -0.208 0.000 0.871 330 R HN 0.372 nan 8.270 nan 0.000 0.458 331 H N -0.963 118.081 119.070 -0.044 0.000 2.586 331 H HA 0.195 4.751 4.556 -0.000 0.000 0.273 331 H C 1.308 176.593 175.328 -0.072 0.000 0.997 331 H CA 0.151 56.181 56.048 -0.030 0.000 1.177 331 H CB 0.356 30.128 29.762 0.017 0.000 1.471 331 H HN 0.159 nan 8.280 nan 0.000 0.538 332 I N -0.000 120.507 120.570 -0.104 0.000 2.394 332 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 332 I C 1.909 177.822 176.117 -0.341 0.000 1.136 332 I CA 0.759 61.886 61.300 -0.289 0.000 1.425 332 I CB -0.512 37.133 38.000 -0.593 0.000 1.079 332 I HN 0.488 nan 8.210 nan 0.000 0.425 333 G N 1.624 110.198 108.800 -0.377 0.000 2.602 333 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.306 333 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.306 333 G C 0.784 175.299 174.900 -0.642 0.000 1.301 333 G CA 0.635 45.489 45.100 -0.410 0.000 0.974 333 G HN 0.405 nan 8.290 nan 0.000 0.547 334 R N 1.933 122.276 120.500 -0.262 0.000 2.397 334 R HA 0.207 4.547 4.340 -0.000 0.000 0.213 334 R C 2.139 178.340 176.300 -0.165 0.000 1.102 334 R CA 1.181 57.204 56.100 -0.128 0.000 1.040 334 R CB -0.856 29.489 30.300 0.075 0.000 0.844 334 R HN 1.821 nan 8.270 nan 0.000 0.478 335 G N 0.887 109.553 108.800 -0.224 0.000 2.634 335 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.309 335 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.309 335 G C -0.196 174.784 174.900 0.134 0.000 1.265 335 G CA 0.173 45.200 45.100 -0.122 0.000 0.998 335 G HN 0.301 nan 8.290 nan 0.000 0.551 336 V N 1.252 121.300 119.914 0.223 0.000 2.823 336 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 336 V C 0.193 176.382 176.094 0.159 0.000 1.072 336 V CA -0.122 62.307 62.300 0.216 0.000 0.937 336 V CB 1.789 33.767 31.823 0.258 0.000 1.013 336 V HN 1.036 nan 8.190 nan 0.000 0.430 337 R N 6.042 126.638 120.500 0.161 0.000 2.310 337 R HA 0.595 4.935 4.340 -0.000 0.000 0.324 337 R C -1.583 174.871 176.300 0.256 0.000 0.955 337 R CA -0.588 55.618 56.100 0.176 0.000 0.830 337 R CB 1.027 31.410 30.300 0.138 0.000 1.154 337 R HN 0.787 nan 8.270 nan 0.000 0.458 338 L N 5.224 126.623 121.223 0.294 0.000 2.343 338 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 338 L C -0.778 176.397 176.870 0.508 0.000 1.056 338 L CA -1.118 53.952 54.840 0.382 0.000 0.804 338 L CB 1.187 43.474 42.059 0.381 0.000 1.203 338 L HN 0.656 nan 8.230 nan 0.000 0.440 339 Y N 1.732 122.204 120.300 0.287 0.000 2.424 339 Y HA 0.285 4.835 4.550 -0.000 0.000 0.323 339 Y C -1.766 174.213 175.900 0.133 0.000 1.174 339 Y CA -1.158 57.055 58.100 0.188 0.000 1.060 339 Y CB 0.683 39.241 38.460 0.163 0.000 1.314 339 Y HN 0.427 nan 8.280 nan 0.000 0.439 340 Y N 7.372 127.499 120.300 -0.288 0.000 2.632 340 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 340 Y C -0.492 175.269 175.900 -0.233 0.000 1.237 340 Y CA -1.558 56.257 58.100 -0.475 0.000 1.595 340 Y CB -0.175 37.709 38.460 -0.959 0.000 1.508 340 Y HN 0.600 nan 8.280 nan 0.000 0.480 341 I N 4.299 124.869 120.570 -0.001 0.000 2.337 341 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 341 I C 1.221 177.382 176.117 0.073 0.000 1.046 341 I CA 0.606 61.914 61.300 0.014 0.000 1.324 341 I CB 0.293 38.257 38.000 -0.061 0.000 1.409 341 I HN 0.797 nan 8.210 nan 0.000 0.494 342 G N 6.461 115.239 108.800 -0.038 0.000 2.672 342 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.324 342 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.324 342 G C 0.755 175.657 174.900 0.004 0.000 1.286 342 G CA 0.275 45.351 45.100 -0.041 0.000 1.004 342 G HN 0.971 nan 8.290 nan 0.000 0.548 343 G N 0.629 109.510 108.800 0.136 0.000 3.949 343 G HA2 0.558 4.518 3.960 -0.000 0.000 0.295 343 G HA3 0.558 4.518 3.960 -0.000 0.000 0.295 343 G C 0.043 175.120 174.900 0.294 0.000 1.286 343 G CA 0.731 46.007 45.100 0.293 0.000 1.171 343 G HN 0.704 nan 8.290 nan 0.000 0.586 344 E N -0.581 119.786 120.200 0.278 0.000 2.356 344 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 344 E C -1.418 175.148 176.600 -0.057 0.000 0.904 344 E CA -0.799 55.630 56.400 0.048 0.000 0.757 344 E CB 3.046 32.687 29.700 -0.098 0.000 1.232 344 E HN -0.034 nan 8.360 nan 0.000 0.442 345 V N 2.602 122.364 119.914 -0.254 0.000 2.495 345 V HA 0.502 4.621 4.120 -0.000 0.000 0.298 345 V C -0.996 174.853 176.094 -0.409 0.000 1.031 345 V CA -0.633 61.538 62.300 -0.213 0.000 0.871 345 V CB 0.635 32.420 31.823 -0.064 0.000 0.988 345 V HN 0.495 nan 8.190 nan 0.000 0.432 346 F N 2.066 121.960 119.950 -0.093 0.000 2.546 346 F HA 0.825 5.352 4.527 -0.000 0.000 0.320 346 F C 0.333 176.206 175.800 0.121 0.000 1.076 346 F CA -0.815 57.182 58.000 -0.006 0.000 0.928 346 F CB 2.073 41.034 39.000 -0.064 0.000 1.189 346 F HN 0.519 nan 8.300 nan 0.000 0.465 347 A N 2.001 124.997 122.820 0.293 0.000 2.310 347 A HA 0.550 4.870 4.320 -0.000 0.000 0.304 347 A C -0.915 176.797 177.584 0.213 0.000 1.231 347 A CA -0.538 51.636 52.037 0.230 0.000 0.799 347 A CB 0.768 19.853 19.000 0.143 0.000 1.162 347 A HN 0.780 nan 8.150 nan 0.000 0.486 348 E N 2.173 122.500 120.200 0.213 0.000 2.113 348 E HA 0.315 4.665 4.350 -0.000 0.000 0.273 348 E C -0.760 175.913 176.600 0.121 0.000 0.924 348 E CA -0.510 55.987 56.400 0.160 0.000 0.764 348 E CB 1.039 30.833 29.700 0.157 0.000 1.104 348 E HN 0.702 nan 8.360 nan 0.000 0.406 349 C N 7.069 126.424 119.300 0.091 0.000 2.595 349 C HA 0.163 4.623 4.460 -0.000 0.000 0.374 349 C C 1.239 176.273 174.990 0.073 0.000 1.250 349 C CA -0.487 58.578 59.018 0.080 0.000 1.595 349 C CB -1.455 26.308 27.740 0.040 0.000 2.257 349 C HN 0.862 nan 8.230 nan 0.000 0.568 350 L N 4.844 126.115 121.223 0.080 0.000 2.209 350 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 350 L C 1.974 178.876 176.870 0.052 0.000 1.094 350 L CA 1.181 56.057 54.840 0.061 0.000 0.790 350 L CB -0.879 41.215 42.059 0.057 0.000 0.932 350 L HN 0.766 nan 8.230 nan 0.000 0.447 351 S N -0.274 115.459 115.700 0.055 0.000 2.563 351 S HA -0.100 4.370 4.470 -0.000 0.000 0.269 351 S C 0.922 175.556 174.600 0.057 0.000 1.364 351 S CA -0.183 58.044 58.200 0.044 0.000 1.010 351 S CB 0.258 63.505 63.200 0.079 0.000 0.877 351 S HN 0.309 nan 8.310 nan 0.000 0.549 352 D N 1.227 121.664 120.400 0.061 0.000 2.340 352 D HA 0.176 4.816 4.640 -0.000 0.000 0.220 352 D C -0.087 176.257 176.300 0.073 0.000 1.039 352 D CA 0.361 54.399 54.000 0.065 0.000 0.866 352 D CB 0.280 41.122 40.800 0.070 0.000 0.913 352 D HN 0.259 nan 8.370 nan 0.000 0.523 353 S N 0.033 115.784 115.700 0.086 0.000 2.568 353 S HA 0.643 5.113 4.470 -0.000 0.000 0.302 353 S C 0.047 174.680 174.600 0.055 0.000 1.082 353 S CA -0.825 57.425 58.200 0.085 0.000 1.009 353 S CB 2.479 65.755 63.200 0.126 0.000 1.069 353 S HN 0.186 nan 8.310 nan 0.000 0.500 354 A N 1.769 124.587 122.820 -0.003 0.000 2.386 354 A HA 0.608 4.928 4.320 -0.000 0.000 0.246 354 A C 0.035 177.511 177.584 -0.180 0.000 1.089 354 A CA -0.305 51.633 52.037 -0.165 0.000 0.790 354 A CB -0.355 18.427 19.000 -0.364 0.000 1.042 354 A HN 0.874 nan 8.150 nan 0.000 0.497 355 I N -2.177 118.185 120.570 -0.346 0.000 2.499 355 I HA 0.681 4.851 4.170 -0.000 0.000 0.288 355 I C -1.558 174.302 176.117 -0.428 0.000 1.048 355 I CA -0.702 60.453 61.300 -0.242 0.000 1.062 355 I CB 1.704 39.619 38.000 -0.141 0.000 1.238 355 I HN 0.348 nan 8.210 nan 0.000 0.426 356 F N 5.338 125.255 119.950 -0.055 0.000 2.408 356 F HA 0.644 5.171 4.527 -0.000 0.000 0.344 356 F C 0.167 175.960 175.800 -0.011 0.000 1.112 356 F CA -0.898 57.063 58.000 -0.066 0.000 1.096 356 F CB 1.753 40.665 39.000 -0.147 0.000 1.129 356 F HN 0.173 nan 8.300 nan 0.000 0.486 357 V N 3.025 122.986 119.914 0.078 0.000 2.513 357 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 357 V C -0.450 175.678 176.094 0.057 0.000 1.035 357 V CA -0.881 61.477 62.300 0.097 0.000 0.889 357 V CB 1.673 33.537 31.823 0.068 0.000 0.988 357 V HN 0.776 nan 8.190 nan 0.000 0.440 358 Q N 2.803 122.688 119.800 0.141 0.000 2.571 358 Q HA 0.398 4.738 4.340 -0.000 0.000 0.243 358 Q C -0.694 175.380 176.000 0.123 0.000 1.055 358 Q CA -0.086 55.781 55.803 0.107 0.000 0.815 358 Q CB 1.249 30.129 28.738 0.237 0.000 1.151 358 Q HN 0.763 nan 8.270 nan 0.000 0.519 359 S N 4.201 119.957 115.700 0.093 0.000 2.532 359 S HA 0.392 4.862 4.470 -0.000 0.000 0.318 359 S C -2.038 172.604 174.600 0.070 0.000 1.083 359 S CA -1.787 56.469 58.200 0.094 0.000 1.131 359 S CB 1.063 64.314 63.200 0.086 0.000 0.973 359 S HN 0.514 nan 8.310 nan 0.000 0.468 360 P HA -0.114 nan 4.420 nan 0.000 0.218 360 P C 1.305 178.628 177.300 0.038 0.000 1.146 360 P CA 0.743 63.880 63.100 0.062 0.000 0.813 360 P CB 0.127 31.879 31.700 0.085 0.000 0.778 361 N N -1.098 117.640 118.700 0.063 0.000 2.333 361 N HA -0.098 4.642 4.740 -0.000 0.000 0.178 361 N C 1.607 177.031 175.510 -0.143 0.000 1.018 361 N CA 0.719 53.747 53.050 -0.037 0.000 0.882 361 N CB -0.522 37.924 38.487 -0.069 0.000 0.984 361 N HN 0.124 nan 8.380 nan 0.000 0.434 362 C N 1.016 120.252 119.300 -0.107 0.000 2.505 362 C HA 0.167 4.627 4.460 -0.000 0.000 0.279 362 C C 2.365 177.178 174.990 -0.296 0.000 1.316 362 C CA 0.343 59.236 59.018 -0.208 0.000 1.720 362 C CB -1.197 26.471 27.740 -0.121 0.000 2.050 362 C HN 0.395 nan 8.230 nan 0.000 0.493 363 N N 0.724 119.320 118.700 -0.174 0.000 2.080 363 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 363 N C 1.775 177.102 175.510 -0.304 0.000 1.036 363 N CA 1.433 54.348 53.050 -0.224 0.000 0.846 363 N CB -0.917 37.580 38.487 0.016 0.000 1.015 363 N HN 0.718 nan 8.380 nan 0.000 0.423 364 Q N 0.905 120.603 119.800 -0.171 0.000 2.515 364 Q HA -0.088 4.252 4.340 -0.000 0.000 0.215 364 Q C 1.940 177.821 176.000 -0.199 0.000 0.983 364 Q CA 0.882 56.599 55.803 -0.143 0.000 0.905 364 Q CB 0.143 28.834 28.738 -0.078 0.000 0.961 364 Q HN 0.265 nan 8.270 nan 0.000 0.503 365 R N -1.265 119.058 120.500 -0.294 0.000 2.112 365 R HA -0.071 4.269 4.340 -0.000 0.000 0.216 365 R C 1.008 177.126 176.300 -0.303 0.000 1.080 365 R CA 0.789 56.699 56.100 -0.317 0.000 0.996 365 R CB 0.175 30.218 30.300 -0.428 0.000 0.902 365 R HN 0.301 nan 8.270 nan 0.000 0.449 366 Y N -0.803 119.166 120.300 -0.550 0.000 2.517 366 Y HA 0.270 4.820 4.550 -0.000 0.000 0.281 366 Y C 1.667 177.115 175.900 -0.752 0.000 1.125 366 Y CA 0.601 58.262 58.100 -0.732 0.000 1.283 366 Y CB 0.660 38.318 38.460 -1.336 0.000 1.042 366 Y HN 0.430 nan 8.280 nan 0.000 0.547 367 G N -1.773 106.740 108.800 -0.479 0.000 2.232 367 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 367 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 367 G C 0.018 174.862 174.900 -0.092 0.000 0.996 367 G CA -0.152 44.800 45.100 -0.247 0.000 0.626 367 G HN 0.160 nan 8.290 nan 0.000 0.509 368 W N 2.120 123.473 121.300 0.089 0.000 2.266 368 W HA 0.494 5.154 4.660 -0.000 0.000 0.317 368 W C 0.934 177.513 176.519 0.100 0.000 1.310 368 W CA -0.821 56.573 57.345 0.081 0.000 1.207 368 W CB -0.533 28.962 29.460 0.058 0.000 1.199 368 W HN 0.417 nan 8.180 nan 0.000 0.544 369 H N 4.618 123.827 119.070 0.231 0.000 2.967 369 H HA -0.168 4.388 4.556 -0.000 0.000 0.214 369 H C -1.266 174.144 175.328 0.137 0.000 0.684 369 H CA -0.165 55.966 56.048 0.138 0.000 1.492 369 H CB 0.136 29.960 29.762 0.104 0.000 1.373 369 H HN 0.071 nan 8.280 nan 0.000 0.430 370 P HA -0.309 nan 4.420 nan 0.000 0.228 370 P C 0.890 178.120 177.300 -0.117 0.000 1.153 370 P CA 2.602 65.713 63.100 0.020 0.000 0.897 370 P CB -0.075 31.673 31.700 0.079 0.000 0.782 371 A N -2.151 120.394 122.820 -0.460 0.000 2.258 371 A HA 0.033 4.353 4.320 -0.000 0.000 0.206 371 A C 0.739 178.146 177.584 -0.295 0.000 1.222 371 A CA 0.601 52.400 52.037 -0.396 0.000 0.822 371 A CB -1.169 17.513 19.000 -0.531 0.000 0.804 371 A HN 0.131 nan 8.150 nan 0.000 0.483 372 T N 1.282 115.732 114.554 -0.174 0.000 2.853 372 T HA 0.356 4.706 4.350 -0.000 0.000 0.298 372 T C 0.249 174.905 174.700 -0.073 0.000 0.978 372 T CA 0.353 62.429 62.100 -0.041 0.000 1.152 372 T CB 0.785 69.828 68.868 0.293 0.000 0.914 372 T HN 0.558 nan 8.240 nan 0.000 0.539 373 V N 1.662 121.437 119.914 -0.231 0.000 2.439 373 V HA 0.617 4.737 4.120 -0.000 0.000 0.282 373 V C 0.104 176.143 176.094 -0.093 0.000 1.039 373 V CA -1.147 60.952 62.300 -0.335 0.000 0.913 373 V CB 0.851 32.169 31.823 -0.841 0.000 0.983 373 V HN 0.996 nan 8.190 nan 0.000 0.460 374 C N 6.394 125.699 119.300 0.009 0.000 2.298 374 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 374 C C 0.242 175.245 174.990 0.021 0.000 1.284 374 C CA -0.814 58.253 59.018 0.082 0.000 1.577 374 C CB 0.395 28.265 27.740 0.217 0.000 2.249 374 C HN 1.171 nan 8.230 nan 0.000 0.497 375 K N 5.694 126.088 120.400 -0.010 0.000 2.368 375 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 375 K C -0.507 175.973 176.600 -0.200 0.000 1.035 375 K CA -0.051 56.079 56.287 -0.261 0.000 0.973 375 K CB 0.373 32.765 32.500 -0.181 0.000 0.957 375 K HN 0.686 nan 8.250 nan 0.000 0.474 376 I N 7.196 127.592 120.570 -0.290 0.000 2.502 376 I HA 0.253 4.423 4.170 -0.000 0.000 0.276 376 I C -2.329 173.701 176.117 -0.146 0.000 1.057 376 I CA -2.941 58.277 61.300 -0.137 0.000 1.163 376 I CB 0.476 38.431 38.000 -0.075 0.000 1.288 376 I HN 0.451 nan 8.210 nan 0.000 0.479 377 P HA 0.110 nan 4.420 nan 0.000 0.268 377 P C -2.416 174.869 177.300 -0.025 0.000 1.208 377 P CA -0.802 62.257 63.100 -0.068 0.000 0.777 377 P CB -0.186 31.495 31.700 -0.032 0.000 0.875 378 P HA -0.014 nan 4.420 nan 0.000 0.262 378 P C 0.971 178.285 177.300 0.024 0.000 1.182 378 P CA 1.723 64.833 63.100 0.017 0.000 0.761 378 P CB -0.100 31.615 31.700 0.026 0.000 0.795 379 G N 1.100 109.920 108.800 0.033 0.000 2.199 379 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 379 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 379 G C 0.386 175.311 174.900 0.041 0.000 0.982 379 G CA 0.003 45.124 45.100 0.036 0.000 0.632 379 G HN 0.630 nan 8.290 nan 0.000 0.529 380 C N 0.307 119.633 119.300 0.042 0.000 2.464 380 C HA 0.868 5.328 4.460 -0.000 0.000 0.398 380 C C 0.423 175.460 174.990 0.079 0.000 1.451 380 C CA 0.180 59.230 59.018 0.054 0.000 1.986 380 C CB 0.998 28.763 27.740 0.041 0.000 2.004 380 C HN 1.093 nan 8.230 nan 0.000 0.530 381 N N -0.531 118.232 118.700 0.104 0.000 2.647 381 N HA 0.568 5.308 4.740 -0.000 0.000 0.259 381 N C -1.648 173.972 175.510 0.183 0.000 1.098 381 N CA -0.597 52.545 53.050 0.152 0.000 0.984 381 N CB 0.752 39.346 38.487 0.178 0.000 1.683 381 N HN 0.589 nan 8.380 nan 0.000 0.501 382 L N 0.091 121.430 121.223 0.194 0.000 2.341 382 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 382 L C -0.592 176.358 176.870 0.132 0.000 1.009 382 L CA -0.642 54.297 54.840 0.165 0.000 0.819 382 L CB 1.945 44.069 42.059 0.108 0.000 1.323 382 L HN 0.753 nan 8.230 nan 0.000 0.425 383 K N 4.432 124.832 120.400 -0.000 0.000 2.250 383 K HA 0.256 4.576 4.320 -0.000 0.000 0.285 383 K C 0.927 177.366 176.600 -0.269 0.000 1.097 383 K CA -0.132 55.923 56.287 -0.387 0.000 0.913 383 K CB 0.147 32.405 32.500 -0.403 0.000 1.179 383 K HN 0.765 nan 8.250 nan 0.000 0.462 384 I N 1.436 121.882 120.570 -0.206 0.000 3.428 384 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 384 I C -0.315 175.825 176.117 0.038 0.000 1.287 384 I CA 0.005 61.270 61.300 -0.058 0.000 1.396 384 I CB -0.009 38.004 38.000 0.020 0.000 1.062 384 I HN 0.329 nan 8.210 nan 0.000 0.471 385 F N 1.430 121.228 119.950 -0.254 0.000 2.708 385 F HA 0.454 4.981 4.527 -0.000 0.000 0.309 385 F C -1.833 173.853 175.800 -0.189 0.000 1.120 385 F CA -0.926 56.965 58.000 -0.181 0.000 0.978 385 F CB 1.369 40.281 39.000 -0.147 0.000 1.283 385 F HN -0.063 nan 8.300 nan 0.000 0.439 386 N N 4.660 122.922 118.700 -0.730 0.000 2.480 386 N HA 0.227 4.967 4.740 -0.000 0.000 0.289 386 N C -0.440 174.828 175.510 -0.403 0.000 1.073 386 N CA -0.348 52.466 53.050 -0.393 0.000 0.885 386 N CB 1.376 39.689 38.487 -0.289 0.000 1.421 386 N HN 0.733 nan 8.380 nan 0.000 0.503 387 N N 2.445 121.171 118.700 0.043 0.000 2.013 387 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 387 N C 1.275 176.923 175.510 0.230 0.000 1.051 387 N CA 1.594 54.851 53.050 0.345 0.000 0.851 387 N CB -0.207 38.592 38.487 0.520 0.000 1.044 387 N HN 0.677 nan 8.380 nan 0.000 0.422 388 Q N 1.025 120.882 119.800 0.096 0.000 2.118 388 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 388 Q C 1.841 177.835 176.000 -0.009 0.000 0.998 388 Q CA 1.897 57.711 55.803 0.019 0.000 0.872 388 Q CB -0.075 28.656 28.738 -0.013 0.000 0.925 388 Q HN 0.413 nan 8.270 nan 0.000 0.414 389 E N -0.922 119.247 120.200 -0.052 0.000 2.033 389 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 389 E C 1.686 178.254 176.600 -0.054 0.000 1.011 389 E CA 1.345 57.690 56.400 -0.092 0.000 0.815 389 E CB -0.309 29.288 29.700 -0.173 0.000 0.755 389 E HN 0.404 nan 8.360 nan 0.000 0.451 390 F N 1.289 121.145 119.950 -0.156 0.000 2.046 390 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 390 F C 2.184 178.028 175.800 0.074 0.000 1.123 390 F CA 1.765 59.750 58.000 -0.025 0.000 1.199 390 F CB -0.665 38.397 39.000 0.103 0.000 0.972 390 F HN -0.005 nan 8.300 nan 0.000 0.474 391 A N 0.500 123.373 122.820 0.089 0.000 1.958 391 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 391 A C 2.389 179.866 177.584 -0.177 0.000 1.178 391 A CA 2.331 54.331 52.037 -0.061 0.000 0.642 391 A CB -1.704 17.268 19.000 -0.048 0.000 0.816 391 A HN 0.622 nan 8.150 nan 0.000 0.453 392 A N -1.067 121.670 122.820 -0.138 0.000 1.968 392 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 392 A C 2.063 179.554 177.584 -0.154 0.000 1.169 392 A CA 1.567 53.528 52.037 -0.125 0.000 0.638 392 A CB -0.421 18.523 19.000 -0.093 0.000 0.812 392 A HN 0.765 nan 8.150 nan 0.000 0.446 393 L N -0.925 120.170 121.223 -0.215 0.000 2.240 393 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 393 L C 2.006 178.713 176.870 -0.272 0.000 1.106 393 L CA 1.485 56.196 54.840 -0.215 0.000 0.793 393 L CB -0.454 41.485 42.059 -0.200 0.000 0.927 393 L HN 0.316 nan 8.230 nan 0.000 0.446 394 L N -0.180 120.792 121.223 -0.419 0.000 2.156 394 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 394 L C 2.388 179.155 176.870 -0.171 0.000 1.095 394 L CA 1.830 56.460 54.840 -0.350 0.000 0.770 394 L CB -0.998 40.793 42.059 -0.447 0.000 0.914 394 L HN 0.218 nan 8.230 nan 0.000 0.439 395 A N 0.006 122.737 122.820 -0.148 0.000 1.855 395 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 395 A C 2.141 179.684 177.584 -0.069 0.000 1.191 395 A CA 1.558 53.541 52.037 -0.090 0.000 0.613 395 A CB -0.752 18.197 19.000 -0.084 0.000 0.829 395 A HN 0.727 nan 8.150 nan 0.000 0.442 396 Q N -0.725 119.030 119.800 -0.075 0.000 2.436 396 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 396 Q C 1.666 177.640 176.000 -0.044 0.000 0.965 396 Q CA 1.437 57.208 55.803 -0.053 0.000 0.910 396 Q CB -0.310 28.397 28.738 -0.052 0.000 0.980 396 Q HN 0.445 nan 8.270 nan 0.000 0.491 397 S N 1.284 116.949 115.700 -0.058 0.000 2.414 397 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 397 S C 2.101 176.689 174.600 -0.020 0.000 1.022 397 S CA 0.955 59.129 58.200 -0.042 0.000 0.958 397 S CB -0.140 63.022 63.200 -0.063 0.000 0.797 397 S HN 0.522 nan 8.310 nan 0.000 0.493 398 V N 1.714 121.616 119.914 -0.020 0.000 2.380 398 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 398 V C 1.441 177.544 176.094 0.015 0.000 1.063 398 V CA 2.181 64.483 62.300 0.003 0.000 1.055 398 V CB -1.183 30.642 31.823 0.002 0.000 0.657 398 V HN 0.468 nan 8.190 nan 0.000 0.455 399 N N -0.022 118.681 118.700 0.005 0.000 2.331 399 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 399 N C 1.986 177.507 175.510 0.017 0.000 1.019 399 N CA 1.249 54.305 53.050 0.010 0.000 0.881 399 N CB -0.181 38.307 38.487 0.002 0.000 0.972 399 N HN 0.661 nan 8.380 nan 0.000 0.435 400 Q N -0.002 119.808 119.800 0.016 0.000 2.172 400 Q HA 0.113 4.453 4.340 -0.000 0.000 0.200 400 Q C 0.647 176.673 176.000 0.044 0.000 0.964 400 Q CA 0.648 56.465 55.803 0.024 0.000 0.855 400 Q CB 0.380 29.128 28.738 0.016 0.000 0.918 400 Q HN 0.333 nan 8.270 nan 0.000 0.444 401 G N -0.931 107.902 108.800 0.056 0.000 2.357 401 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.643 401 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.643 401 G C -0.356 174.626 174.900 0.136 0.000 1.358 401 G CA -0.417 44.743 45.100 0.100 0.000 0.986 401 G HN 0.121 nan 8.290 nan 0.000 0.620 402 F N 1.020 120.991 119.950 0.035 0.000 2.043 402 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 402 F C 2.565 178.413 175.800 0.081 0.000 1.118 402 F CA 3.100 61.129 58.000 0.049 0.000 1.202 402 F CB -0.066 38.945 39.000 0.018 0.000 0.965 402 F HN 0.775 nan 8.300 nan 0.000 0.482 403 E N 0.739 121.098 120.200 0.265 0.000 2.114 403 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 403 E C 2.068 178.696 176.600 0.047 0.000 1.008 403 E CA 1.839 58.330 56.400 0.152 0.000 0.810 403 E CB -0.765 29.052 29.700 0.195 0.000 0.739 403 E HN 0.482 nan 8.360 nan 0.000 0.456 404 A N -0.268 122.574 122.820 0.038 0.000 1.972 404 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 404 A C 2.458 180.030 177.584 -0.021 0.000 1.169 404 A CA 1.599 53.646 52.037 0.017 0.000 0.635 404 A CB -0.432 18.580 19.000 0.019 0.000 0.810 404 A HN 0.212 nan 8.150 nan 0.000 0.446 405 V N -1.893 117.983 119.914 -0.064 0.000 2.535 405 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 405 V C 2.253 178.282 176.094 -0.109 0.000 1.045 405 V CA 1.547 63.796 62.300 -0.085 0.000 1.058 405 V CB -0.990 30.778 31.823 -0.092 0.000 0.689 405 V HN 0.714 nan 8.190 nan 0.000 0.461 406 Y N 1.270 121.348 120.300 -0.370 0.000 2.274 406 Y HA -0.235 4.314 4.550 -0.000 0.000 0.290 406 Y C 2.496 178.311 175.900 -0.141 0.000 1.145 406 Y CA 1.667 59.556 58.100 -0.352 0.000 1.203 406 Y CB 0.018 38.139 38.460 -0.566 0.000 0.984 406 Y HN 0.315 nan 8.280 nan 0.000 0.533 407 Q N -0.066 119.692 119.800 -0.070 0.000 2.472 407 Q HA -0.037 4.303 4.340 -0.000 0.000 0.208 407 Q C 1.835 177.796 176.000 -0.064 0.000 0.958 407 Q CA 0.574 56.331 55.803 -0.076 0.000 0.932 407 Q CB 0.023 28.775 28.738 0.023 0.000 1.007 407 Q HN 0.544 nan 8.270 nan 0.000 0.508 408 L N 0.838 122.038 121.223 -0.039 0.000 2.456 408 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 408 L C 2.457 179.379 176.870 0.087 0.000 1.148 408 L CA 1.129 56.013 54.840 0.072 0.000 0.825 408 L CB -0.765 41.355 42.059 0.101 0.000 0.937 408 L HN 0.384 nan 8.230 nan 0.000 0.450 409 T N -2.992 111.514 114.554 -0.080 0.000 2.833 409 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 409 T C 1.968 176.603 174.700 -0.109 0.000 1.054 409 T CA 0.806 62.820 62.100 -0.143 0.000 1.135 409 T CB -0.242 68.459 68.868 -0.279 0.000 0.869 409 T HN 0.287 nan 8.240 nan 0.000 0.466 410 R N 0.006 120.469 120.500 -0.062 0.000 2.127 410 R HA 0.080 4.420 4.340 -0.000 0.000 0.238 410 R C 2.353 178.678 176.300 0.040 0.000 1.134 410 R CA 1.329 57.421 56.100 -0.013 0.000 0.975 410 R CB -0.323 29.985 30.300 0.013 0.000 0.865 410 R HN 0.356 nan 8.270 nan 0.000 0.447 411 M N -0.680 118.987 119.600 0.110 0.000 2.476 411 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 411 M C 1.492 177.878 176.300 0.142 0.000 1.079 411 M CA 0.925 56.362 55.300 0.229 0.000 1.104 411 M CB -0.319 32.553 32.600 0.454 0.000 1.409 411 M HN 0.201 nan 8.290 nan 0.000 0.467 412 C N 0.203 119.450 119.300 -0.087 0.000 2.754 412 C HA 0.195 4.655 4.460 -0.000 0.000 0.276 412 C C 1.075 175.885 174.990 -0.301 0.000 1.264 412 C CA -0.192 58.608 59.018 -0.363 0.000 1.700 412 C CB -0.990 26.499 27.740 -0.418 0.000 1.885 412 C HN 0.323 nan 8.230 nan 0.000 0.607 413 T N 1.161 115.639 114.554 -0.128 0.000 2.887 413 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 413 T C -0.621 174.091 174.700 0.020 0.000 1.021 413 T CA -0.102 61.984 62.100 -0.022 0.000 1.000 413 T CB 1.742 70.638 68.868 0.048 0.000 1.034 413 T HN 0.071 nan 8.240 nan 0.000 0.467 414 I N 2.069 122.667 120.570 0.046 0.000 2.571 414 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 414 I C -0.385 175.807 176.117 0.125 0.000 1.115 414 I CA -0.850 60.496 61.300 0.077 0.000 1.045 414 I CB 2.286 40.309 38.000 0.038 0.000 1.238 414 I HN 0.299 nan 8.210 nan 0.000 0.424 415 R N 6.334 126.942 120.500 0.180 0.000 2.514 415 R HA 0.807 5.147 4.340 -0.000 0.000 0.301 415 R C -1.108 175.375 176.300 0.305 0.000 0.962 415 R CA -0.710 55.535 56.100 0.240 0.000 0.882 415 R CB 2.345 32.742 30.300 0.162 0.000 1.143 415 R HN 0.531 nan 8.270 nan 0.000 0.452 416 M N 0.917 120.666 119.600 0.249 0.000 2.393 416 M HA 0.306 4.786 4.480 -0.000 0.000 0.299 416 M C -0.661 175.701 176.300 0.103 0.000 1.103 416 M CA -0.569 54.826 55.300 0.158 0.000 0.910 416 M CB 2.619 35.182 32.600 -0.062 0.000 1.659 416 M HN 0.453 nan 8.290 nan 0.000 0.445 417 S N 1.578 117.392 115.700 0.190 0.000 2.537 417 S HA 0.804 5.274 4.470 -0.000 0.000 0.301 417 S C -1.435 173.166 174.600 0.001 0.000 1.092 417 S CA -0.528 57.779 58.200 0.179 0.000 1.048 417 S CB 0.776 64.192 63.200 0.361 0.000 1.053 417 S HN 0.445 nan 8.310 nan 0.000 0.501 418 F N 3.830 123.943 119.950 0.272 0.000 2.436 418 F HA 0.495 5.022 4.527 -0.000 0.000 0.340 418 F C 1.221 177.138 175.800 0.195 0.000 1.113 418 F CA -0.323 57.794 58.000 0.195 0.000 1.022 418 F CB 1.378 40.443 39.000 0.107 0.000 1.128 418 F HN 0.470 nan 8.300 nan 0.000 0.466 419 V N -0.723 119.416 119.914 0.374 0.000 0.524 419 V HA -0.383 3.737 4.120 -0.000 0.000 0.092 419 V C 0.502 176.759 176.094 0.271 0.000 2.204 419 V CA 1.573 64.032 62.300 0.265 0.000 3.556 419 V CB -1.308 30.620 31.823 0.175 0.000 0.846 419 V HN 0.693 nan 8.190 nan 0.000 0.884 420 K N 1.364 121.860 120.400 0.161 0.000 2.110 420 K HA 0.638 4.958 4.320 -0.000 0.000 0.263 420 K C 0.309 176.570 176.600 -0.566 0.000 0.975 420 K CA 0.640 56.865 56.287 -0.103 0.000 0.895 420 K CB 1.490 33.943 32.500 -0.079 0.000 1.060 420 K HN 0.590 nan 8.250 nan 0.000 0.448 421 G N 0.597 108.571 108.800 -1.376 0.000 2.613 421 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 421 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 421 G C -1.229 173.178 174.900 -0.822 0.000 1.312 421 G CA -0.589 43.128 45.100 -2.306 0.000 1.036 421 G HN 0.717 nan 8.290 nan 0.000 0.513 422 W N -2.149 118.710 121.300 -0.736 0.000 2.937 422 W HA 0.612 5.272 4.660 -0.000 0.000 0.360 422 W C 0.284 176.777 176.519 -0.042 0.000 1.215 422 W CA -0.147 57.037 57.345 -0.268 0.000 1.183 422 W CB 0.235 29.516 29.460 -0.298 0.000 1.458 422 W HN 1.976 nan 8.180 nan 0.000 0.574 423 G N 0.592 109.390 108.800 -0.004 0.000 2.568 423 G HA2 0.322 4.282 3.960 -0.000 0.000 0.222 423 G HA3 0.322 4.282 3.960 -0.000 0.000 0.222 423 G C 0.216 175.082 174.900 -0.056 0.000 1.321 423 G CA 0.190 45.216 45.100 -0.125 0.000 0.893 423 G HN 2.296 nan 8.290 nan 0.000 0.569 424 A N -0.015 122.743 122.820 -0.104 0.000 2.522 424 A HA 0.402 4.722 4.320 -0.000 0.000 0.275 424 A C 1.280 178.754 177.584 -0.184 0.000 1.058 424 A CA 2.295 54.265 52.037 -0.112 0.000 0.880 424 A CB -1.112 17.811 19.000 -0.128 0.000 0.946 424 A HN 1.825 nan 8.150 nan 0.000 0.526 425 E N -0.445 119.670 120.200 -0.142 0.000 3.170 425 E HA -0.242 4.108 4.350 -0.000 0.000 0.284 425 E C -1.224 175.235 176.600 -0.236 0.000 0.967 425 E CA 1.166 57.456 56.400 -0.184 0.000 0.919 425 E CB -1.330 28.237 29.700 -0.222 0.000 1.469 425 E HN 0.776 nan 8.360 nan 0.000 0.444 426 Y N 0.246 120.489 120.300 -0.094 0.000 2.342 426 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 426 Y C 1.133 176.993 175.900 -0.067 0.000 0.965 426 Y CA -0.859 57.181 58.100 -0.100 0.000 1.159 426 Y CB 0.904 39.261 38.460 -0.172 0.000 1.157 426 Y HN -0.135 nan 8.280 nan 0.000 0.486 427 R N 2.979 123.528 120.500 0.082 0.000 2.500 427 R HA -0.023 4.317 4.340 -0.000 0.000 0.212 427 R C -0.231 176.095 176.300 0.045 0.000 1.330 427 R CA 0.360 56.486 56.100 0.043 0.000 1.262 427 R CB -0.377 29.936 30.300 0.021 0.000 0.998 427 R HN 0.533 nan 8.270 nan 0.000 0.484 428 R N 0.943 121.486 120.500 0.071 0.000 2.332 428 R HA 0.119 4.459 4.340 -0.000 0.000 0.306 428 R C 0.613 176.984 176.300 0.119 0.000 1.117 428 R CA -0.352 55.782 56.100 0.055 0.000 1.108 428 R CB 1.107 31.426 30.300 0.032 0.000 1.126 428 R HN 0.010 nan 8.270 nan 0.000 0.548 429 Q N 0.075 119.926 119.800 0.085 0.000 2.311 429 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 429 Q C 0.760 176.882 176.000 0.204 0.000 0.954 429 Q CA 1.023 56.900 55.803 0.123 0.000 0.885 429 Q CB 0.493 29.268 28.738 0.062 0.000 0.963 429 Q HN 0.563 nan 8.270 nan 0.000 0.471 430 T N -3.454 111.133 114.554 0.054 0.000 2.907 430 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 430 T C 1.337 175.624 174.700 -0.688 0.000 1.043 430 T CA -0.435 61.566 62.100 -0.165 0.000 1.003 430 T CB 1.793 70.553 68.868 -0.180 0.000 1.084 430 T HN -0.152 nan 8.240 nan 0.000 0.483 431 V N 0.034 119.137 119.914 -1.351 0.000 2.324 431 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 431 V C 2.868 178.148 176.094 -1.357 0.000 1.060 431 V CA 2.248 63.343 62.300 -2.008 0.000 1.042 431 V CB -2.375 27.954 31.823 -2.489 0.000 0.650 431 V HN 1.124 nan 8.190 nan 0.000 0.450 432 T N -2.011 112.049 114.554 -0.824 0.000 3.052 432 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 432 T C 1.690 176.269 174.700 -0.201 0.000 1.147 432 T CA 1.560 63.464 62.100 -0.326 0.000 1.089 432 T CB -0.534 68.240 68.868 -0.157 0.000 0.875 432 T HN 0.521 nan 8.240 nan 0.000 0.541 433 S N 1.243 116.773 115.700 -0.285 0.000 2.458 433 S HA 0.092 4.562 4.470 -0.000 0.000 0.223 433 S C 1.258 175.786 174.600 -0.121 0.000 1.019 433 S CA 0.394 58.504 58.200 -0.150 0.000 0.937 433 S CB -0.143 62.986 63.200 -0.118 0.000 0.788 433 S HN 0.903 nan 8.310 nan 0.000 0.511 434 T N 1.291 115.719 114.554 -0.210 0.000 2.898 434 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 434 T C -2.203 172.532 174.700 0.059 0.000 1.049 434 T CA -1.281 60.762 62.100 -0.095 0.000 1.095 434 T CB 0.757 69.526 68.868 -0.166 0.000 0.976 434 T HN -0.091 nan 8.240 nan 0.000 0.539 435 P HA 0.187 nan 4.420 nan 0.000 0.218 435 P C -0.217 177.201 177.300 0.197 0.000 1.152 435 P CA 0.189 63.363 63.100 0.123 0.000 0.826 435 P CB 0.259 32.019 31.700 0.100 0.000 0.790 436 C N 0.396 119.868 119.300 0.288 0.000 2.442 436 C HA 0.551 5.011 4.460 -0.000 0.000 0.335 436 C C -0.778 174.547 174.990 0.558 0.000 1.134 436 C CA -0.805 58.466 59.018 0.421 0.000 1.344 436 C CB 0.249 28.251 27.740 0.436 0.000 1.956 436 C HN 0.369 nan 8.230 nan 0.000 0.438 437 W N 2.328 123.768 121.300 0.233 0.000 3.062 437 W HA 0.889 5.549 4.660 -0.000 0.000 0.336 437 W C -1.921 174.742 176.519 0.241 0.000 1.224 437 W CA -1.640 55.777 57.345 0.119 0.000 1.159 437 W CB 0.966 30.328 29.460 -0.164 0.000 1.454 437 W HN 0.572 nan 8.180 nan 0.000 0.569 438 I N 1.058 121.825 120.570 0.329 0.000 2.769 438 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 438 I C -1.099 175.137 176.117 0.199 0.000 1.128 438 I CA -0.637 60.778 61.300 0.191 0.000 1.031 438 I CB 2.765 40.929 38.000 0.274 0.000 1.235 438 I HN 0.608 nan 8.210 nan 0.000 0.423 439 E N 6.029 126.288 120.200 0.098 0.000 2.187 439 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 439 E C -1.911 174.675 176.600 -0.023 0.000 0.896 439 E CA -0.718 55.736 56.400 0.092 0.000 0.766 439 E CB 1.859 31.605 29.700 0.077 0.000 1.142 439 E HN 0.440 nan 8.360 nan 0.000 0.408 440 L N 4.108 125.327 121.223 -0.007 0.000 2.307 440 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 440 L C -0.742 176.119 176.870 -0.014 0.000 1.023 440 L CA -0.224 54.566 54.840 -0.084 0.000 0.810 440 L CB 1.443 43.451 42.059 -0.085 0.000 1.231 440 L HN 0.612 nan 8.230 nan 0.000 0.423 441 H N 4.815 123.747 119.070 -0.230 0.000 2.551 441 H HA 0.402 4.958 4.556 -0.000 0.000 0.321 441 H C -0.835 174.293 175.328 -0.334 0.000 1.028 441 H CA -0.894 55.004 56.048 -0.249 0.000 1.215 441 H CB 1.270 30.913 29.762 -0.198 0.000 1.414 441 H HN 0.368 nan 8.280 nan 0.000 0.480 442 L N 4.018 125.047 121.223 -0.324 0.000 2.295 442 L HA 0.059 4.399 4.340 -0.000 0.000 0.288 442 L C 1.066 177.708 176.870 -0.381 0.000 1.079 442 L CA -0.503 54.080 54.840 -0.429 0.000 0.830 442 L CB 0.435 42.048 42.059 -0.743 0.000 1.200 442 L HN 0.688 nan 8.230 nan 0.000 0.438 443 N N 3.024 121.578 118.700 -0.244 0.000 2.166 443 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 443 N C 1.770 177.099 175.510 -0.302 0.000 1.019 443 N CA 1.281 54.218 53.050 -0.188 0.000 0.856 443 N CB -0.026 38.438 38.487 -0.039 0.000 0.993 443 N HN 0.802 nan 8.380 nan 0.000 0.426 444 G N 2.237 110.821 108.800 -0.360 0.000 2.511 444 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 444 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 444 G C -0.754 173.247 174.900 -1.498 0.000 1.218 444 G CA 0.667 45.360 45.100 -0.677 0.000 0.788 444 G HN 0.332 nan 8.290 nan 0.000 0.560 445 P HA -0.026 nan 4.420 nan 0.000 0.216 445 P C 2.045 179.003 177.300 -0.570 0.000 1.150 445 P CA 0.679 63.102 63.100 -1.129 0.000 0.837 445 P CB -0.102 30.902 31.700 -1.160 0.000 0.786 446 L N -1.049 119.881 121.223 -0.488 0.000 2.141 446 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 446 L C 2.689 179.473 176.870 -0.144 0.000 1.094 446 L CA 1.440 56.128 54.840 -0.253 0.000 0.763 446 L CB -0.661 41.250 42.059 -0.247 0.000 0.908 446 L HN 0.040 nan 8.230 nan 0.000 0.437 447 Q N -0.677 118.982 119.800 -0.235 0.000 2.123 447 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 447 Q C 2.123 178.196 176.000 0.122 0.000 0.966 447 Q CA 1.382 57.141 55.803 -0.073 0.000 0.845 447 Q CB 0.023 28.709 28.738 -0.087 0.000 0.907 447 Q HN 0.464 nan 8.270 nan 0.000 0.439 448 W N 0.462 121.840 121.300 0.130 0.000 2.388 448 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 448 W C 1.927 178.538 176.519 0.155 0.000 1.212 448 W CA 0.231 57.671 57.345 0.157 0.000 1.271 448 W CB -1.157 28.442 29.460 0.231 0.000 1.126 448 W HN 0.241 nan 8.180 nan 0.000 0.535 449 L N 0.703 122.152 121.223 0.377 0.000 2.017 449 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 449 L C 2.176 179.141 176.870 0.158 0.000 1.073 449 L CA 2.487 57.484 54.840 0.261 0.000 0.745 449 L CB -0.713 41.483 42.059 0.228 0.000 0.894 449 L HN -0.072 nan 8.230 nan 0.000 0.432 450 D N -0.320 120.155 120.400 0.126 0.000 2.149 450 D HA -0.253 4.387 4.640 -0.000 0.000 0.198 450 D C 2.102 178.473 176.300 0.118 0.000 0.990 450 D CA 1.525 55.586 54.000 0.102 0.000 0.839 450 D CB 0.133 40.979 40.800 0.077 0.000 0.948 450 D HN 0.229 nan 8.370 nan 0.000 0.460 451 K N -0.581 119.907 120.400 0.146 0.000 2.148 451 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 451 K C 2.004 178.673 176.600 0.115 0.000 1.050 451 K CA 0.653 57.020 56.287 0.132 0.000 0.942 451 K CB 0.221 32.815 32.500 0.156 0.000 0.724 451 K HN 0.082 nan 8.250 nan 0.000 0.446 452 V N 1.373 121.360 119.914 0.122 0.000 2.346 452 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 452 V C 2.124 178.274 176.094 0.092 0.000 1.037 452 V CA 1.207 63.563 62.300 0.094 0.000 1.029 452 V CB -0.295 31.578 31.823 0.082 0.000 0.663 452 V HN 0.273 nan 8.190 nan 0.000 0.454 453 L N 0.875 122.155 121.223 0.095 0.000 2.043 453 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 453 L C 2.621 179.582 176.870 0.150 0.000 1.075 453 L CA 2.258 57.161 54.840 0.105 0.000 0.752 453 L CB -0.799 41.319 42.059 0.099 0.000 0.891 453 L HN 0.600 nan 8.230 nan 0.000 0.432 454 T N -3.897 110.732 114.554 0.126 0.000 3.155 454 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 454 T C 1.317 176.081 174.700 0.107 0.000 1.160 454 T CA 0.743 62.914 62.100 0.118 0.000 1.075 454 T CB -0.065 68.860 68.868 0.095 0.000 0.921 454 T HN 0.483 nan 8.240 nan 0.000 0.533 455 Q N -0.867 118.999 119.800 0.109 0.000 2.164 455 Q HA 0.363 4.703 4.340 -0.000 0.000 0.226 455 Q C 1.159 177.223 176.000 0.107 0.000 0.813 455 Q CA -0.345 55.514 55.803 0.092 0.000 0.978 455 Q CB 0.363 29.145 28.738 0.073 0.000 1.149 455 Q HN 0.330 nan 8.270 nan 0.000 0.489 456 M N 0.276 119.969 119.600 0.156 0.000 2.659 456 M HA 0.103 4.583 4.480 -0.000 0.000 0.243 456 M C 1.030 177.458 176.300 0.212 0.000 1.111 456 M CA 1.033 56.453 55.300 0.200 0.000 1.070 456 M CB -0.775 31.982 32.600 0.262 0.000 1.525 456 M HN 0.359 nan 8.290 nan 0.000 0.517 457 G N 0.594 109.482 108.800 0.146 0.000 2.498 457 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 457 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 457 G C -0.231 174.650 174.900 -0.032 0.000 1.170 457 G CA 0.040 45.176 45.100 0.059 0.000 0.944 457 G HN 0.652 nan 8.290 nan 0.000 0.567 458 S N 0.515 116.124 115.700 -0.152 0.000 2.568 458 S HA 0.807 5.277 4.470 -0.000 0.000 0.293 458 S C -2.643 171.635 174.600 -0.537 0.000 1.089 458 S CA -0.669 57.302 58.200 -0.381 0.000 0.945 458 S CB 2.205 65.267 63.200 -0.230 0.000 1.077 458 S HN 0.714 nan 8.310 nan 0.000 0.485 459 P HA 0.312 nan 4.420 nan 0.000 0.270 459 P C 0.333 177.488 177.300 -0.241 0.000 1.227 459 P CA -0.372 62.365 63.100 -0.606 0.000 0.788 459 P CB 0.452 31.815 31.700 -0.561 0.000 0.926 460 S N -0.621 115.016 115.700 -0.105 0.000 2.324 460 S HA 0.021 4.491 4.470 -0.000 0.000 0.210 460 S C 0.564 175.132 174.600 -0.052 0.000 1.027 460 S CA 0.113 58.282 58.200 -0.052 0.000 0.945 460 S CB -0.298 62.900 63.200 -0.003 0.000 0.908 460 S HN 0.238 nan 8.310 nan 0.000 0.496 461 V N 5.304 125.200 119.914 -0.031 0.000 2.584 461 V HA -0.007 4.113 4.120 -0.000 0.000 0.303 461 V C 0.783 176.847 176.094 -0.050 0.000 1.035 461 V CA 0.401 62.686 62.300 -0.025 0.000 1.172 461 V CB -0.526 31.295 31.823 -0.004 0.000 0.896 461 V HN 0.385 nan 8.190 nan 0.000 0.486 462 R N 4.514 124.989 120.500 -0.043 0.000 2.603 462 R HA 0.877 5.217 4.340 -0.000 0.000 0.231 462 R C -0.202 176.076 176.300 -0.037 0.000 1.263 462 R CA -0.522 55.548 56.100 -0.050 0.000 1.102 462 R CB 0.675 30.949 30.300 -0.043 0.000 1.527 462 R HN 0.769 nan 8.270 nan 0.000 0.554 463 C N -2.213 117.066 119.300 -0.035 0.000 3.285 463 C HA 0.686 5.146 4.460 -0.000 0.000 0.325 463 C C -0.085 174.893 174.990 -0.020 0.000 1.304 463 C CA -0.809 58.195 59.018 -0.024 0.000 1.319 463 C CB 1.381 29.107 27.740 -0.025 0.000 1.640 463 C HN 0.983 nan 8.230 nan 0.000 0.477 466 M N 0.000 119.599 119.600 -0.001 0.000 2.572 466 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 466 M CA 0.000 55.300 55.300 0.000 0.000 0.988 466 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 466 M HN 0.000 nan 8.290 nan 0.000 0.411