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 1mfe_1_H DATA FIRST_RESID 251 DATA SEQUENCE EVQVQQSGTV LARPGASVKM ScKASGYTFT NYWMHWIKQR PGXGLEWIGA DATA SEQUENCE IYPGNSATFY NHKFRAKTKL TAVTSTITAY MELSSLTNED SAVYYcTRGG DATA SEQUENCE HGYYGDYWGQ GASLTVSSAK TTPPSVYPLA PGSXXXXXSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.539 176.600 -0.101 0.000 1.382 251 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 251 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 252 V N 1.079 120.852 119.914 -0.235 0.000 2.585 252 V HA 0.231 4.341 4.120 -0.017 0.000 0.296 252 V C -0.010 175.902 176.094 -0.303 0.000 1.035 252 V CA 0.571 62.664 62.300 -0.344 0.000 1.084 252 V CB 0.095 31.371 31.823 -0.912 0.000 0.953 252 V HN 0.438 nan 8.190 nan 0.000 0.483 253 Q N 3.084 122.825 119.800 -0.098 0.000 2.289 253 Q HA 0.571 4.901 4.340 -0.017 0.000 0.270 253 Q C -1.580 174.451 176.000 0.051 0.000 1.038 253 Q CA -0.593 55.194 55.803 -0.028 0.000 0.812 253 Q CB 2.880 31.603 28.738 -0.024 0.000 1.300 253 Q HN 0.547 nan 8.270 nan 0.000 0.427 254 V N 3.040 122.995 119.914 0.069 0.000 2.326 254 V HA 0.280 4.390 4.120 -0.017 0.000 0.281 254 V C -0.625 175.498 176.094 0.048 0.000 1.015 254 V CA -0.622 61.727 62.300 0.081 0.000 0.823 254 V CB 1.347 33.234 31.823 0.107 0.000 1.009 254 V HN 0.698 nan 8.190 nan 0.000 0.436 255 Q N 4.183 123.989 119.800 0.010 0.000 2.314 255 Q HA 0.489 4.818 4.340 -0.017 0.000 0.259 255 Q C -0.644 175.364 176.000 0.012 0.000 0.951 255 Q CA -0.327 55.482 55.803 0.010 0.000 0.909 255 Q CB 2.235 30.965 28.738 -0.014 0.000 1.236 255 Q HN 0.660 nan 8.270 nan 0.000 0.444 256 Q N 0.954 120.778 119.800 0.040 0.000 2.226 256 Q HA 0.340 4.670 4.340 -0.017 0.000 0.256 256 Q C -0.132 175.906 176.000 0.063 0.000 0.962 256 Q CA -0.542 55.296 55.803 0.058 0.000 0.887 256 Q CB 1.788 30.574 28.738 0.081 0.000 1.282 256 Q HN 0.733 nan 8.270 nan 0.000 0.449 257 S N 0.240 115.991 115.700 0.084 0.000 2.587 257 S HA 0.371 4.830 4.470 -0.017 0.000 0.260 257 S C 0.516 175.161 174.600 0.074 0.000 1.353 257 S CA -0.414 57.834 58.200 0.080 0.000 0.995 257 S CB 0.600 63.861 63.200 0.102 0.000 0.912 257 S HN 0.709 nan 8.310 nan 0.000 0.568 258 G N -0.304 108.532 108.800 0.061 0.000 2.543 258 G HA2 0.494 4.444 3.960 -0.017 0.000 0.267 258 G HA3 0.494 4.444 3.960 -0.017 0.000 0.267 258 G C -0.440 174.494 174.900 0.056 0.000 1.406 258 G CA -0.840 44.292 45.100 0.052 0.000 1.048 258 G HN 0.791 nan 8.290 nan 0.000 0.548 259 T N -0.033 114.548 114.554 0.045 0.000 2.928 259 T HA 0.369 4.709 4.350 -0.017 0.000 0.305 259 T C -0.014 174.715 174.700 0.048 0.000 1.035 259 T CA 0.117 62.245 62.100 0.046 0.000 1.145 259 T CB 1.001 69.885 68.868 0.027 0.000 0.963 259 T HN 0.294 nan 8.240 nan 0.000 0.545 260 V N 4.174 124.125 119.914 0.063 0.000 2.735 260 V HA 0.555 4.665 4.120 -0.017 0.000 0.310 260 V C -0.329 175.812 176.094 0.079 0.000 1.061 260 V CA -0.933 61.404 62.300 0.062 0.000 0.913 260 V CB 2.093 33.949 31.823 0.055 0.000 1.005 260 V HN 0.709 nan 8.190 nan 0.000 0.428 261 L N 3.445 124.716 121.223 0.080 0.000 2.356 261 L HA 0.933 5.263 4.340 -0.017 0.000 0.277 261 L C -0.148 176.790 176.870 0.112 0.000 0.996 261 L CA -0.036 54.874 54.840 0.117 0.000 0.822 261 L CB 1.577 43.704 42.059 0.113 0.000 1.256 261 L HN 0.893 nan 8.230 nan 0.000 0.413 262 A N 4.432 127.327 122.820 0.125 0.000 2.572 262 A HA 0.790 5.099 4.320 -0.017 0.000 0.295 262 A C -1.235 176.400 177.584 0.086 0.000 1.072 262 A CA -0.866 51.224 52.037 0.090 0.000 0.691 262 A CB 1.689 20.726 19.000 0.062 0.000 1.291 262 A HN 0.552 nan 8.150 nan 0.000 0.404 263 R N 0.484 121.018 120.500 0.057 0.000 2.500 263 R HA 0.425 4.755 4.340 -0.017 0.000 0.275 263 R C -2.651 173.665 176.300 0.026 0.000 1.051 263 R CA -1.863 54.258 56.100 0.035 0.000 1.088 263 R CB -0.103 30.210 30.300 0.022 0.000 1.063 263 R HN 0.413 nan 8.270 nan 0.000 0.511 264 P HA -0.088 nan 4.420 nan 0.000 0.263 264 P C 0.769 178.073 177.300 0.006 0.000 1.175 264 P CA 1.348 64.454 63.100 0.010 0.000 0.761 264 P CB 0.361 32.061 31.700 -0.000 0.000 0.794 265 G N 1.343 110.146 108.800 0.006 0.000 2.320 265 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.242 265 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.242 265 G C 0.623 175.522 174.900 -0.001 0.000 1.033 265 G CA 0.180 45.280 45.100 0.000 0.000 0.620 265 G HN 0.858 nan 8.290 nan 0.000 0.517 266 A N 0.035 122.857 122.820 0.003 0.000 2.325 266 A HA 0.770 5.079 4.320 -0.017 0.000 0.260 266 A C 0.921 178.502 177.584 -0.005 0.000 1.133 266 A CA 1.343 53.380 52.037 0.001 0.000 0.801 266 A CB 0.341 19.346 19.000 0.008 0.000 1.092 266 A HN 2.150 nan 8.150 nan 0.000 0.504 267 S N -1.818 113.874 115.700 -0.012 0.000 2.599 267 S HA 0.748 5.207 4.470 -0.017 0.000 0.287 267 S C -0.688 173.894 174.600 -0.030 0.000 1.105 267 S CA 0.031 58.215 58.200 -0.025 0.000 0.899 267 S CB 1.203 64.383 63.200 -0.033 0.000 1.100 267 S HN 2.142 nan 8.310 nan 0.000 0.482 268 V N -1.135 118.749 119.914 -0.050 0.000 2.971 268 V HA 0.804 4.914 4.120 -0.017 0.000 0.309 268 V C -1.026 175.022 176.094 -0.076 0.000 1.130 268 V CA -0.985 61.285 62.300 -0.051 0.000 0.964 268 V CB 1.535 33.332 31.823 -0.044 0.000 1.029 268 V HN 1.161 nan 8.190 nan 0.000 0.427 269 K N 3.609 123.978 120.400 -0.052 0.000 2.274 269 K HA 0.790 5.099 4.320 -0.017 0.000 0.262 269 K C -0.748 175.860 176.600 0.013 0.000 0.961 269 K CA -0.625 55.637 56.287 -0.043 0.000 0.833 269 K CB 1.663 34.134 32.500 -0.048 0.000 1.102 269 K HN 0.899 nan 8.250 nan 0.000 0.436 270 M N 2.372 121.971 119.600 -0.001 0.000 2.508 270 M HA 0.351 4.820 4.480 -0.017 0.000 0.327 270 M C -0.496 175.936 176.300 0.220 0.000 1.160 270 M CA -0.900 54.448 55.300 0.080 0.000 0.980 270 M CB 2.119 34.732 32.600 0.022 0.000 1.693 270 M HN 0.736 nan 8.290 nan 0.000 0.452 271 S N 0.633 116.486 115.700 0.255 0.000 2.568 271 S HA 0.768 5.228 4.470 -0.017 0.000 0.293 271 S C -1.103 173.598 174.600 0.168 0.000 1.089 271 S CA -0.839 57.447 58.200 0.143 0.000 0.945 271 S CB 2.137 65.364 63.200 0.045 0.000 1.077 271 S HN 0.954 nan 8.310 nan 0.000 0.485 272 c N 2.913 121.541 118.600 0.047 0.000 2.620 272 c HA 0.666 5.226 4.570 -0.017 0.000 0.356 272 c C -0.760 173.278 174.090 -0.088 0.000 1.082 272 c CA -0.499 55.825 56.329 -0.007 0.000 1.293 272 c CB 0.154 42.605 42.510 -0.099 0.000 1.836 272 c HN 1.126 nan 8.230 nan 0.000 0.453 273 K N 4.846 125.178 120.400 -0.112 0.000 2.183 273 K HA 0.729 5.039 4.320 -0.017 0.000 0.274 273 K C -0.044 176.431 176.600 -0.208 0.000 1.009 273 K CA -0.130 56.033 56.287 -0.205 0.000 0.888 273 K CB 1.446 33.839 32.500 -0.178 0.000 1.078 273 K HN 0.881 nan 8.250 nan 0.000 0.459 274 A N 2.894 125.482 122.820 -0.386 0.000 2.328 274 A HA 0.388 4.697 4.320 -0.017 0.000 0.284 274 A C -0.728 176.567 177.584 -0.481 0.000 1.160 274 A CA -0.441 51.352 52.037 -0.407 0.000 0.818 274 A CB 0.305 18.912 19.000 -0.656 0.000 1.087 274 A HN 0.769 nan 8.150 nan 0.000 0.504 275 S N 1.127 116.635 115.700 -0.321 0.000 2.575 275 S HA 0.705 5.165 4.470 -0.017 0.000 0.278 275 S C 0.270 174.805 174.600 -0.108 0.000 1.139 275 S CA -0.046 58.006 58.200 -0.247 0.000 0.954 275 S CB 1.279 64.394 63.200 -0.142 0.000 1.054 275 S HN 2.503 nan 8.310 nan 0.000 0.483 276 G N 0.889 109.628 108.800 -0.102 0.000 2.148 276 G HA2 -0.026 3.924 3.960 -0.017 0.000 0.203 276 G HA3 -0.026 3.924 3.960 -0.017 0.000 0.203 276 G C -0.414 174.588 174.900 0.170 0.000 0.993 276 G CA 0.352 45.468 45.100 0.026 0.000 0.661 276 G HN 2.032 nan 8.290 nan 0.000 0.518 277 Y N -2.719 117.580 120.300 -0.002 0.000 2.677 277 Y HA 0.713 5.252 4.550 -0.018 0.000 0.334 277 Y C -0.233 175.753 175.900 0.144 0.000 1.196 277 Y CA -1.056 57.096 58.100 0.086 0.000 1.059 277 Y CB 0.637 39.151 38.460 0.090 0.000 1.315 277 Y HN 0.622 nan 8.280 nan 0.000 0.455 278 T N 2.426 117.193 114.554 0.354 0.000 2.863 278 T HA 0.143 4.483 4.350 -0.017 0.000 0.299 278 T C 0.638 175.543 174.700 0.341 0.000 0.973 278 T CA -0.293 61.940 62.100 0.221 0.000 0.994 278 T CB -0.589 68.361 68.868 0.137 0.000 0.961 278 T HN 0.623 nan 8.240 nan 0.000 0.552 279 F N 4.584 124.529 119.950 -0.009 0.000 2.082 279 F HA -0.216 4.301 4.527 -0.016 0.000 0.298 279 F C 2.605 178.376 175.800 -0.048 0.000 1.091 279 F CA 2.727 60.720 58.000 -0.012 0.000 1.230 279 F CB -0.905 38.008 39.000 -0.144 0.000 0.983 279 F HN 0.747 nan 8.300 nan 0.000 0.485 280 T N -2.941 111.573 114.554 -0.066 0.000 3.072 280 T HA -0.120 4.220 4.350 -0.017 0.000 0.266 280 T C 1.380 175.791 174.700 -0.481 0.000 1.127 280 T CA 1.524 63.425 62.100 -0.331 0.000 1.107 280 T CB -0.897 67.872 68.868 -0.166 0.000 0.910 280 T HN 0.500 nan 8.240 nan 0.000 0.513 281 N N -0.726 117.778 118.700 -0.326 0.000 2.299 281 N HA 0.190 4.920 4.740 -0.017 0.000 0.187 281 N C -0.795 174.390 175.510 -0.542 0.000 1.099 281 N CA -0.078 52.731 53.050 -0.401 0.000 0.867 281 N CB 0.227 38.472 38.487 -0.405 0.000 0.974 281 N HN 0.373 nan 8.380 nan 0.000 0.477 282 Y N -0.636 119.560 120.300 -0.175 0.000 2.509 282 Y HA 0.375 4.915 4.550 -0.017 0.000 0.341 282 Y C -0.560 175.250 175.900 -0.151 0.000 1.038 282 Y CA -1.399 56.687 58.100 -0.024 0.000 1.089 282 Y CB 0.658 39.176 38.460 0.097 0.000 1.241 282 Y HN -0.065 nan 8.280 nan 0.000 0.468 283 W N 2.951 124.405 121.300 0.256 0.000 2.315 283 W HA 0.484 5.133 4.660 -0.018 0.000 0.316 283 W C -0.216 176.389 176.519 0.144 0.000 1.211 283 W CA -0.568 56.879 57.345 0.169 0.000 1.201 283 W CB 0.710 30.270 29.460 0.167 0.000 1.184 283 W HN 0.246 nan 8.180 nan 0.000 0.544 284 M N 4.651 124.393 119.600 0.237 0.000 2.088 284 M HA 0.272 4.742 4.480 -0.017 0.000 0.346 284 M C -0.577 175.818 176.300 0.158 0.000 1.111 284 M CA 0.037 55.437 55.300 0.167 0.000 1.017 284 M CB 0.130 32.790 32.600 0.100 0.000 1.568 284 M HN 0.381 nan 8.290 nan 0.000 0.445 285 H N 2.825 121.913 119.070 0.029 0.000 2.525 285 H HA 0.398 4.943 4.556 -0.017 0.000 0.340 285 H C -1.427 173.777 175.328 -0.206 0.000 1.168 285 H CA -0.300 55.797 56.048 0.081 0.000 1.247 285 H CB 1.142 31.047 29.762 0.239 0.000 1.568 285 H HN 0.680 nan 8.280 nan 0.000 0.536 286 W N 1.490 122.829 121.300 0.065 0.000 2.785 286 W HA 0.403 5.052 4.660 -0.018 0.000 0.333 286 W C -0.883 175.609 176.519 -0.045 0.000 1.062 286 W CA -0.426 56.923 57.345 0.007 0.000 1.233 286 W CB 1.316 30.749 29.460 -0.045 0.000 1.413 286 W HN 0.222 nan 8.180 nan 0.000 0.489 287 I N 2.945 123.676 120.570 0.269 0.000 2.466 287 I HA 0.263 4.423 4.170 -0.017 0.000 0.289 287 I C -0.364 175.903 176.117 0.251 0.000 1.026 287 I CA -1.505 59.922 61.300 0.212 0.000 1.078 287 I CB 1.716 39.842 38.000 0.211 0.000 1.249 287 I HN 0.390 nan 8.210 nan 0.000 0.429 288 K N 5.669 126.117 120.400 0.081 0.000 2.234 288 K HA 0.326 4.636 4.320 -0.017 0.000 0.277 288 K C -0.489 176.117 176.600 0.009 0.000 1.038 288 K CA -0.387 55.825 56.287 -0.125 0.000 0.888 288 K CB 1.187 33.605 32.500 -0.136 0.000 1.091 288 K HN 0.633 nan 8.250 nan 0.000 0.467 289 Q N 4.486 124.290 119.800 0.006 0.000 2.348 289 Q HA 0.240 4.569 4.340 -0.017 0.000 0.265 289 Q C -1.291 174.722 176.000 0.021 0.000 0.998 289 Q CA -0.709 55.157 55.803 0.105 0.000 0.831 289 Q CB 1.222 30.136 28.738 0.295 0.000 1.251 289 Q HN 0.495 nan 8.270 nan 0.000 0.456 290 R N 4.598 125.125 120.500 0.044 0.000 2.437 290 R HA 0.446 4.776 4.340 -0.017 0.000 0.310 290 R C -2.364 173.975 176.300 0.066 0.000 0.955 290 R CA -2.054 54.074 56.100 0.048 0.000 0.851 290 R CB 1.180 31.512 30.300 0.054 0.000 1.161 290 R HN 0.491 nan 8.270 nan 0.000 0.446 291 P HA 0.025 nan 4.420 nan 0.000 0.253 291 P C -0.531 176.803 177.300 0.056 0.000 1.170 291 P CA 0.525 63.663 63.100 0.064 0.000 0.806 291 P CB 0.525 32.265 31.700 0.066 0.000 0.775 295 L N 0.210 121.495 121.223 0.103 0.000 2.331 295 L HA 0.735 5.065 4.340 -0.017 0.000 0.275 295 L C -0.058 176.891 176.870 0.132 0.000 1.022 295 L CA -0.791 54.127 54.840 0.130 0.000 0.812 295 L CB 2.098 44.246 42.059 0.148 0.000 1.257 295 L HN 0.539 nan 8.230 nan 0.000 0.435 296 E N 1.068 121.354 120.200 0.143 0.000 2.275 296 E HA 0.157 4.497 4.350 -0.017 0.000 0.270 296 E C -1.817 174.862 176.600 0.132 0.000 0.882 296 E CA -0.710 55.795 56.400 0.174 0.000 0.758 296 E CB 2.598 32.457 29.700 0.265 0.000 1.195 296 E HN 0.418 nan 8.360 nan 0.000 0.419 297 W N 5.049 126.315 121.300 -0.057 0.000 2.311 297 W HA 0.274 4.923 4.660 -0.017 0.000 0.310 297 W C -0.043 176.377 176.519 -0.164 0.000 1.274 297 W CA -0.069 57.205 57.345 -0.119 0.000 1.215 297 W CB 0.367 29.739 29.460 -0.145 0.000 1.227 297 W HN 0.668 nan 8.180 nan 0.000 0.523 298 I N 4.510 124.651 120.570 -0.714 0.000 2.296 298 I HA 0.244 4.403 4.170 -0.017 0.000 0.242 298 I C 1.525 177.069 176.117 -0.955 0.000 1.087 298 I CA 1.409 62.178 61.300 -0.885 0.000 1.393 298 I CB -0.444 37.194 38.000 -0.604 0.000 1.093 298 I HN 0.609 nan 8.210 nan 0.000 0.421 299 G N -0.418 107.619 108.800 -1.272 0.000 2.317 299 G HA2 0.604 4.554 3.960 -0.017 0.000 0.293 299 G HA3 0.604 4.554 3.960 -0.017 0.000 0.293 299 G C -2.100 172.493 174.900 -0.512 0.000 1.287 299 G CA 0.017 44.334 45.100 -1.304 0.000 0.850 299 G HN 0.329 nan 8.290 nan 0.000 0.515 300 A N -0.770 121.916 122.820 -0.224 0.000 2.520 300 A HA 0.804 5.113 4.320 -0.017 0.000 0.298 300 A C -1.361 176.342 177.584 0.199 0.000 1.051 300 A CA -0.401 51.629 52.037 -0.013 0.000 0.690 300 A CB 1.624 20.423 19.000 -0.334 0.000 1.281 300 A HN 1.664 nan 8.150 nan 0.000 0.402 301 I N 1.033 121.747 120.570 0.241 0.000 2.474 301 I HA 0.524 4.683 4.170 -0.017 0.000 0.294 301 I C -1.532 174.614 176.117 0.048 0.000 1.005 301 I CA -0.890 60.522 61.300 0.187 0.000 1.113 301 I CB 1.467 39.527 38.000 0.100 0.000 1.289 301 I HN 0.730 nan 8.210 nan 0.000 0.436 302 Y N 9.806 129.864 120.300 -0.404 0.000 2.594 302 Y HA 0.441 4.981 4.550 -0.017 0.000 0.342 302 Y C -2.044 173.562 175.900 -0.490 0.000 1.010 302 Y CA -2.354 55.252 58.100 -0.824 0.000 1.270 302 Y CB 0.738 38.384 38.460 -1.358 0.000 1.125 302 Y HN 0.473 nan 8.280 nan 0.000 0.513 303 P HA -0.125 nan 4.420 nan 0.000 0.219 303 P C 1.563 178.603 177.300 -0.433 0.000 1.146 303 P CA 1.799 64.555 63.100 -0.573 0.000 0.808 303 P CB 0.305 31.426 31.700 -0.965 0.000 0.779 304 G N 0.457 108.910 108.800 -0.579 0.000 2.432 304 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.219 304 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.219 304 G C 1.065 175.922 174.900 -0.072 0.000 1.135 304 G CA 0.935 45.870 45.100 -0.274 0.000 0.767 304 G HN 0.405 nan 8.290 nan 0.000 0.550 305 N N -2.133 116.575 118.700 0.014 0.000 2.241 305 N HA 0.099 4.829 4.740 -0.017 0.000 0.238 305 N C 0.556 176.074 175.510 0.014 0.000 1.244 305 N CA 0.378 53.449 53.050 0.036 0.000 0.880 305 N CB 0.222 38.751 38.487 0.070 0.000 1.179 305 N HN -0.067 nan 8.380 nan 0.000 0.513 306 S N -1.061 114.625 115.700 -0.024 0.000 3.419 306 S HA -0.216 4.243 4.470 -0.017 0.000 0.350 306 S C 0.539 175.149 174.600 0.016 0.000 1.128 306 S CA 0.671 58.862 58.200 -0.015 0.000 0.999 306 S CB -1.938 61.265 63.200 0.006 0.000 0.923 306 S HN 0.944 nan 8.310 nan 0.000 0.522 307 A N 1.238 124.071 122.820 0.021 0.000 2.445 307 A HA 0.575 4.884 4.320 -0.017 0.000 0.242 307 A C 0.763 178.420 177.584 0.121 0.000 1.075 307 A CA 0.649 52.715 52.037 0.048 0.000 0.777 307 A CB 0.360 19.397 19.000 0.061 0.000 1.013 307 A HN 0.887 nan 8.150 nan 0.000 0.493 308 T N -1.430 113.185 114.554 0.100 0.000 2.896 308 T HA 0.727 5.067 4.350 -0.017 0.000 0.297 308 T C -0.889 173.810 174.700 -0.002 0.000 1.108 308 T CA -0.492 61.669 62.100 0.102 0.000 1.004 308 T CB 1.077 69.908 68.868 -0.063 0.000 1.159 308 T HN 0.342 nan 8.240 nan 0.000 0.499 309 F N 0.807 120.750 119.950 -0.011 0.000 2.540 309 F HA 0.694 5.210 4.527 -0.017 0.000 0.317 309 F C -0.925 174.742 175.800 -0.222 0.000 1.104 309 F CA -0.842 57.197 58.000 0.063 0.000 0.913 309 F CB 1.969 41.102 39.000 0.221 0.000 1.170 309 F HN 0.604 nan 8.300 nan 0.000 0.450 310 Y N 0.964 121.384 120.300 0.201 0.000 2.562 310 Y HA 0.320 4.860 4.550 -0.017 0.000 0.343 310 Y C 0.071 176.007 175.900 0.060 0.000 1.025 310 Y CA -1.203 56.892 58.100 -0.007 0.000 1.082 310 Y CB 1.325 39.813 38.460 0.048 0.000 1.264 310 Y HN 0.452 nan 8.280 nan 0.000 0.478 311 N N 1.259 120.026 118.700 0.112 0.000 2.520 311 N HA -0.020 4.710 4.740 -0.017 0.000 0.273 311 N C 0.774 176.473 175.510 0.315 0.000 1.155 311 N CA 0.261 53.480 53.050 0.282 0.000 0.967 311 N CB 0.473 39.186 38.487 0.377 0.000 1.092 311 N HN 0.691 nan 8.380 nan 0.000 0.457 312 H N 2.598 121.824 119.070 0.261 0.000 2.422 312 H HA -0.120 4.426 4.556 -0.017 0.000 0.298 312 H C 1.466 176.840 175.328 0.075 0.000 1.098 312 H CA 1.040 57.178 56.048 0.151 0.000 1.315 312 H CB 0.288 30.118 29.762 0.112 0.000 1.382 312 H HN 0.604 nan 8.280 nan 0.000 0.523 313 K N 0.292 120.802 120.400 0.183 0.000 2.211 313 K HA -0.087 4.223 4.320 -0.017 0.000 0.203 313 K C 0.898 177.324 176.600 -0.290 0.000 1.050 313 K CA 0.807 57.047 56.287 -0.078 0.000 0.945 313 K CB 0.031 32.454 32.500 -0.128 0.000 0.732 313 K HN 0.172 nan 8.250 nan 0.000 0.451 314 F N 0.058 120.059 119.950 0.085 0.000 2.721 314 F HA 0.234 4.750 4.527 -0.017 0.000 0.301 314 F C 2.070 177.867 175.800 -0.005 0.000 1.096 314 F CA -0.353 57.680 58.000 0.054 0.000 1.308 314 F CB 0.208 39.251 39.000 0.071 0.000 1.086 314 F HN -0.171 nan 8.300 nan 0.000 0.587 315 R N 0.728 121.281 120.500 0.088 0.000 2.133 315 R HA -0.176 4.154 4.340 -0.017 0.000 0.247 315 R C 2.145 178.353 176.300 -0.153 0.000 1.151 315 R CA 1.426 57.447 56.100 -0.131 0.000 0.971 315 R CB -0.795 29.469 30.300 -0.061 0.000 0.866 315 R HN 0.308 nan 8.270 nan 0.000 0.447 316 A N 0.043 122.817 122.820 -0.077 0.000 2.119 316 A HA -0.090 4.220 4.320 -0.017 0.000 0.216 316 A C 2.007 179.560 177.584 -0.053 0.000 1.152 316 A CA 1.195 53.188 52.037 -0.072 0.000 0.708 316 A CB -0.003 18.962 19.000 -0.059 0.000 0.805 316 A HN 0.115 nan 8.150 nan 0.000 0.460 317 K N -0.045 120.345 120.400 -0.017 0.000 2.287 317 K HA 0.052 4.362 4.320 -0.017 0.000 0.199 317 K C 0.704 177.322 176.600 0.030 0.000 1.061 317 K CA 1.399 57.703 56.287 0.028 0.000 0.976 317 K CB 0.057 32.613 32.500 0.092 0.000 0.898 317 K HN 0.368 nan 8.250 nan 0.000 0.492 318 T N -1.391 113.190 114.554 0.045 0.000 2.885 318 T HA 0.558 4.898 4.350 -0.017 0.000 0.285 318 T C -0.936 173.779 174.700 0.024 0.000 1.019 318 T CA -0.848 61.273 62.100 0.035 0.000 1.010 318 T CB 1.824 70.752 68.868 0.100 0.000 1.022 318 T HN 0.058 nan 8.240 nan 0.000 0.466 319 K N 2.612 123.023 120.400 0.017 0.000 2.507 319 K HA 0.592 4.901 4.320 -0.017 0.000 0.252 319 K C -1.380 175.246 176.600 0.044 0.000 0.943 319 K CA -0.812 55.513 56.287 0.064 0.000 0.808 319 K CB 1.146 33.642 32.500 -0.007 0.000 1.142 319 K HN 0.661 nan 8.250 nan 0.000 0.426 320 L N 3.512 124.820 121.223 0.141 0.000 2.329 320 L HA 0.594 4.923 4.340 -0.017 0.000 0.279 320 L C 0.017 176.949 176.870 0.103 0.000 1.014 320 L CA -0.710 54.150 54.840 0.032 0.000 0.814 320 L CB 1.850 43.884 42.059 -0.041 0.000 1.257 320 L HN 0.807 nan 8.230 nan 0.000 0.424 321 T N -0.332 114.310 114.554 0.148 0.000 2.841 321 T HA 0.917 5.257 4.350 -0.017 0.000 0.296 321 T C -0.923 173.937 174.700 0.266 0.000 1.166 321 T CA -0.838 61.374 62.100 0.186 0.000 1.007 321 T CB 2.418 71.394 68.868 0.180 0.000 1.253 321 T HN 0.798 nan 8.240 nan 0.000 0.511 322 A N 0.560 123.524 122.820 0.241 0.000 2.540 322 A HA 0.673 4.982 4.320 -0.017 0.000 0.297 322 A C -1.302 176.435 177.584 0.255 0.000 1.056 322 A CA -0.778 51.417 52.037 0.263 0.000 0.700 322 A CB 1.753 20.822 19.000 0.115 0.000 1.280 322 A HN 1.042 nan 8.150 nan 0.000 0.398 323 V N 2.732 122.834 119.914 0.314 0.000 2.293 323 V HA 0.397 4.507 4.120 -0.017 0.000 0.275 323 V C 0.715 176.957 176.094 0.247 0.000 1.021 323 V CA 0.170 62.613 62.300 0.238 0.000 0.815 323 V CB 1.044 33.008 31.823 0.234 0.000 1.025 323 V HN 1.045 nan 8.190 nan 0.000 0.448 324 T N 0.856 115.538 114.554 0.214 0.000 2.987 324 T HA 0.454 4.794 4.350 -0.017 0.000 0.288 324 T C 0.605 175.363 174.700 0.095 0.000 0.981 324 T CA 0.527 62.750 62.100 0.205 0.000 1.031 324 T CB 0.838 69.785 68.868 0.132 0.000 0.976 324 T HN 0.689 nan 8.240 nan 0.000 0.612 325 S N 1.858 117.593 115.700 0.058 0.000 2.365 325 S HA -0.020 4.439 4.470 -0.017 0.000 0.126 325 S C 1.179 175.768 174.600 -0.018 0.000 0.626 325 S CA 0.442 58.653 58.200 0.019 0.000 1.493 325 S CB -0.616 62.602 63.200 0.030 0.000 0.946 325 S HN 0.627 nan 8.310 nan 0.000 0.277 326 T N 2.840 117.381 114.554 -0.022 0.000 3.054 326 T HA 0.364 4.703 4.350 -0.017 0.000 0.255 326 T C 0.830 175.408 174.700 -0.203 0.000 1.035 326 T CA 0.332 62.390 62.100 -0.070 0.000 0.941 326 T CB -0.903 67.963 68.868 -0.003 0.000 1.026 326 T HN 0.992 nan 8.240 nan 0.000 0.533 327 I N 0.729 121.101 120.570 -0.331 0.000 6.272 327 I HA -0.192 3.967 4.170 -0.017 0.000 0.126 327 I C -1.120 174.382 176.117 -1.025 0.000 1.619 327 I CA 0.188 60.932 61.300 -0.927 0.000 2.452 327 I CB -2.839 34.653 38.000 -0.846 0.000 3.064 327 I HN 0.114 nan 8.210 nan 0.000 0.279 328 T N 2.034 116.289 114.554 -0.498 0.000 2.824 328 T HA 0.829 5.168 4.350 -0.017 0.000 0.282 328 T C 0.256 174.918 174.700 -0.063 0.000 0.993 328 T CA 0.151 62.062 62.100 -0.316 0.000 0.967 328 T CB 1.845 70.515 68.868 -0.331 0.000 0.960 328 T HN 0.631 nan 8.240 nan 0.000 0.441 329 A N 2.856 125.702 122.820 0.043 0.000 2.306 329 A HA 0.862 5.172 4.320 -0.017 0.000 0.330 329 A C -1.485 176.051 177.584 -0.079 0.000 1.146 329 A CA -0.623 51.523 52.037 0.180 0.000 0.827 329 A CB 0.648 19.896 19.000 0.414 0.000 1.178 329 A HN 0.799 nan 8.150 nan 0.000 0.490 330 Y N -0.308 120.190 120.300 0.331 0.000 2.512 330 Y HA 0.652 5.191 4.550 -0.018 0.000 0.348 330 Y C -0.060 175.712 175.900 -0.213 0.000 0.990 330 Y CA -0.610 57.558 58.100 0.113 0.000 1.033 330 Y CB 2.395 40.871 38.460 0.027 0.000 1.259 330 Y HN 0.692 nan 8.280 nan 0.000 0.461 331 M N 2.471 121.859 119.600 -0.354 0.000 2.204 331 M HA 0.433 4.903 4.480 -0.017 0.000 0.293 331 M C -1.700 174.399 176.300 -0.335 0.000 0.994 331 M CA -0.333 54.578 55.300 -0.649 0.000 0.925 331 M CB 1.416 33.116 32.600 -1.501 0.000 1.577 331 M HN 0.742 nan 8.290 nan 0.000 0.439 332 E N 5.190 125.262 120.200 -0.213 0.000 2.146 332 E HA 0.464 4.803 4.350 -0.017 0.000 0.282 332 E C -1.341 175.170 176.600 -0.148 0.000 0.989 332 E CA -0.438 55.870 56.400 -0.153 0.000 0.799 332 E CB 1.789 31.430 29.700 -0.099 0.000 1.088 332 E HN 0.647 nan 8.360 nan 0.000 0.397 333 L N 2.802 123.936 121.223 -0.148 0.000 2.307 333 L HA 0.395 4.725 4.340 -0.017 0.000 0.284 333 L C 0.128 176.961 176.870 -0.062 0.000 1.023 333 L CA -0.530 54.246 54.840 -0.105 0.000 0.810 333 L CB 1.451 43.425 42.059 -0.142 0.000 1.231 333 L HN 0.552 nan 8.230 nan 0.000 0.423 334 S N 0.332 116.011 115.700 -0.035 0.000 2.677 334 S HA 0.483 4.942 4.470 -0.017 0.000 0.304 334 S C 0.208 174.801 174.600 -0.012 0.000 1.108 334 S CA -0.701 57.483 58.200 -0.028 0.000 0.944 334 S CB 1.773 64.953 63.200 -0.033 0.000 1.127 334 S HN 0.555 nan 8.310 nan 0.000 0.511 335 S N 0.215 115.909 115.700 -0.011 0.000 3.559 335 S HA -0.123 4.337 4.470 -0.017 0.000 0.369 335 S C 0.209 174.813 174.600 0.006 0.000 0.987 335 S CA 0.139 58.336 58.200 -0.005 0.000 1.187 335 S CB -1.869 61.325 63.200 -0.010 0.000 0.914 335 S HN 0.610 nan 8.310 nan 0.000 0.480 336 L N 1.643 122.873 121.223 0.012 0.000 2.578 336 L HA 0.100 4.429 4.340 -0.017 0.000 0.279 336 L C 1.264 178.153 176.870 0.032 0.000 1.227 336 L CA 0.734 55.591 54.840 0.029 0.000 0.900 336 L CB 0.114 42.193 42.059 0.032 0.000 1.144 336 L HN 0.535 nan 8.230 nan 0.000 0.496 337 T N -1.496 113.085 114.554 0.044 0.000 2.926 337 T HA 0.262 4.602 4.350 -0.017 0.000 0.289 337 T C 0.821 175.554 174.700 0.054 0.000 1.054 337 T CA -0.432 61.691 62.100 0.037 0.000 1.015 337 T CB 1.354 70.239 68.868 0.028 0.000 1.167 337 T HN 0.630 nan 8.240 nan 0.000 0.526 338 N N 0.573 119.298 118.700 0.042 0.000 2.205 338 N HA -0.171 4.559 4.740 -0.017 0.000 0.186 338 N C 1.221 176.774 175.510 0.071 0.000 1.015 338 N CA 1.388 54.470 53.050 0.053 0.000 0.862 338 N CB -0.602 37.901 38.487 0.027 0.000 0.986 338 N HN 0.720 nan 8.380 nan 0.000 0.429 339 E N -0.050 120.189 120.200 0.064 0.000 2.396 339 E HA -0.122 4.218 4.350 -0.017 0.000 0.200 339 E C 0.674 177.351 176.600 0.128 0.000 1.023 339 E CA 0.867 57.314 56.400 0.079 0.000 0.857 339 E CB -0.150 29.584 29.700 0.058 0.000 0.775 339 E HN 0.490 nan 8.360 nan 0.000 0.525 340 D N -0.421 120.071 120.400 0.153 0.000 2.348 340 D HA 0.031 4.661 4.640 -0.017 0.000 0.211 340 D C -0.066 176.404 176.300 0.282 0.000 0.998 340 D CA 0.228 54.375 54.000 0.246 0.000 0.873 340 D CB 0.166 41.096 40.800 0.217 0.000 0.925 340 D HN -0.037 nan 8.370 nan 0.000 0.524 341 S N 0.770 116.587 115.700 0.196 0.000 2.546 341 S HA 0.396 4.855 4.470 -0.017 0.000 0.290 341 S C 0.318 175.002 174.600 0.139 0.000 1.262 341 S CA -0.171 58.142 58.200 0.187 0.000 1.083 341 S CB 0.909 64.197 63.200 0.147 0.000 0.859 341 S HN 0.368 nan 8.310 nan 0.000 0.495 342 A N 3.090 125.982 122.820 0.120 0.000 2.489 342 A HA 0.541 4.851 4.320 -0.017 0.000 0.293 342 A C -1.280 176.244 177.584 -0.099 0.000 1.004 342 A CA -0.784 51.220 52.037 -0.056 0.000 0.626 342 A CB 0.498 19.312 19.000 -0.310 0.000 1.345 342 A HN 0.529 nan 8.150 nan 0.000 0.447 343 V N 0.953 120.766 119.914 -0.168 0.000 2.439 343 V HA 0.508 4.617 4.120 -0.017 0.000 0.282 343 V C -1.070 174.760 176.094 -0.439 0.000 1.039 343 V CA -0.065 62.121 62.300 -0.191 0.000 0.913 343 V CB 0.816 32.550 31.823 -0.149 0.000 0.983 343 V HN 0.667 nan 8.190 nan 0.000 0.460 344 Y N 3.885 124.077 120.300 -0.181 0.000 2.335 344 Y HA 0.626 5.165 4.550 -0.018 0.000 0.338 344 Y C -0.438 175.319 175.900 -0.237 0.000 0.977 344 Y CA -0.693 57.362 58.100 -0.076 0.000 1.114 344 Y CB 1.371 39.903 38.460 0.120 0.000 1.182 344 Y HN 0.533 nan 8.280 nan 0.000 0.463 345 Y N 1.708 122.194 120.300 0.310 0.000 2.377 345 Y HA 0.539 5.079 4.550 -0.017 0.000 0.339 345 Y C 0.131 175.988 175.900 -0.072 0.000 1.011 345 Y CA -1.541 56.665 58.100 0.177 0.000 1.093 345 Y CB 1.185 39.795 38.460 0.251 0.000 1.201 345 Y HN 0.691 nan 8.280 nan 0.000 0.455 346 c N 0.676 119.160 118.600 -0.193 0.000 2.341 346 c HA 0.941 5.501 4.570 -0.017 0.000 0.338 346 c C 0.191 174.079 174.090 -0.338 0.000 1.257 346 c CA -0.567 55.378 56.329 -0.640 0.000 1.883 346 c CB 0.075 41.903 42.510 -1.138 0.000 2.334 346 c HN 0.957 nan 8.230 nan 0.000 0.524 347 T N 0.420 114.762 114.554 -0.354 0.000 2.907 347 T HA 0.548 4.888 4.350 -0.017 0.000 0.292 347 T C -0.672 173.951 174.700 -0.129 0.000 1.043 347 T CA -0.618 61.272 62.100 -0.350 0.000 1.003 347 T CB 1.447 69.842 68.868 -0.788 0.000 1.084 347 T HN 1.028 nan 8.240 nan 0.000 0.483 348 R N 0.951 121.396 120.500 -0.091 0.000 2.265 348 R HA 0.606 4.936 4.340 -0.017 0.000 0.314 348 R C -0.081 176.230 176.300 0.019 0.000 1.053 348 R CA -0.186 55.898 56.100 -0.027 0.000 0.931 348 R CB 0.613 30.787 30.300 -0.210 0.000 1.024 348 R HN 0.992 nan 8.270 nan 0.000 0.457 349 G N 1.100 109.984 108.800 0.140 0.000 2.533 349 G HA2 0.660 4.610 3.960 -0.017 0.000 0.304 349 G HA3 0.660 4.610 3.960 -0.017 0.000 0.304 349 G C -0.942 173.888 174.900 -0.117 0.000 1.263 349 G CA -0.356 44.683 45.100 -0.101 0.000 0.964 349 G HN 0.748 nan 8.290 nan 0.000 0.479 350 G N -1.396 106.838 108.800 -0.945 0.000 3.137 350 G HA2 0.447 4.396 3.960 -0.017 0.000 0.196 350 G HA3 0.447 4.396 3.960 -0.017 0.000 0.196 350 G C -1.154 173.549 174.900 -0.329 0.000 1.135 350 G CA -0.628 44.297 45.100 -0.291 0.000 0.803 350 G HN 0.820 nan 8.290 nan 0.000 0.619 351 H N -0.167 118.865 119.070 -0.065 0.000 2.803 351 H HA 0.425 4.971 4.556 -0.017 0.000 0.330 351 H C 1.464 176.802 175.328 0.017 0.000 1.057 351 H CA 1.392 57.432 56.048 -0.013 0.000 1.458 351 H CB 0.724 30.527 29.762 0.068 0.000 1.470 351 H HN 1.316 nan 8.280 nan 0.000 0.560 352 G N 3.547 111.820 108.800 -0.880 0.000 2.205 352 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.269 352 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.269 352 G C -0.277 174.556 174.900 -0.111 0.000 0.977 352 G CA 1.235 46.090 45.100 -0.408 0.000 0.652 352 G HN 0.901 nan 8.290 nan 0.000 0.539 353 Y N -2.866 117.298 120.300 -0.227 0.000 2.581 353 Y HA 0.662 5.202 4.550 -0.018 0.000 0.345 353 Y C 0.649 176.395 175.900 -0.256 0.000 1.036 353 Y CA -1.872 56.096 58.100 -0.220 0.000 1.042 353 Y CB 0.477 38.803 38.460 -0.224 0.000 1.289 353 Y HN 0.374 nan 8.280 nan 0.000 0.471 354 Y N -0.679 119.440 120.300 -0.302 0.000 2.442 354 Y HA 0.751 5.291 4.550 -0.018 0.000 0.250 354 Y C 0.347 175.969 175.900 -0.464 0.000 1.113 354 Y CA -0.321 57.316 58.100 -0.772 0.000 1.273 354 Y CB 0.784 38.635 38.460 -1.015 0.000 1.138 354 Y HN 0.920 nan 8.280 nan 0.000 0.522 355 G N 1.340 109.665 108.800 -0.791 0.000 2.965 355 G HA2 0.209 4.159 3.960 -0.017 0.000 0.301 355 G HA3 0.209 4.159 3.960 -0.017 0.000 0.301 355 G C -1.048 173.711 174.900 -0.234 0.000 1.878 355 G CA -0.138 44.585 45.100 -0.628 0.000 0.828 355 G HN 0.215 nan 8.290 nan 0.000 0.435 356 D N 0.250 120.582 120.400 -0.113 0.000 2.144 356 D HA -0.002 4.628 4.640 -0.017 0.000 0.207 356 D C 0.089 176.201 176.300 -0.314 0.000 0.970 356 D CA 0.874 54.692 54.000 -0.304 0.000 0.853 356 D CB -0.120 40.402 40.800 -0.462 0.000 1.007 356 D HN 0.395 nan 8.370 nan 0.000 0.469 357 Y N -0.676 119.619 120.300 -0.009 0.000 2.330 357 Y HA 0.406 4.945 4.550 -0.018 0.000 0.336 357 Y C -0.451 175.524 175.900 0.125 0.000 1.036 357 Y CA -1.112 57.028 58.100 0.066 0.000 1.125 357 Y CB 0.976 39.408 38.460 -0.047 0.000 1.194 357 Y HN -0.123 nan 8.280 nan 0.000 0.469 358 W N 1.666 123.015 121.300 0.082 0.000 2.606 358 W HA 0.639 5.288 4.660 -0.018 0.000 0.332 358 W C 0.502 177.085 176.519 0.107 0.000 1.052 358 W CA -1.441 55.942 57.345 0.063 0.000 1.223 358 W CB 1.168 30.623 29.460 -0.008 0.000 1.383 358 W HN 0.693 nan 8.180 nan 0.000 0.524 359 G N 1.867 110.850 108.800 0.305 0.000 2.716 359 G HA2 0.142 4.091 3.960 -0.017 0.000 0.251 359 G HA3 0.142 4.091 3.960 -0.017 0.000 0.251 359 G C 0.717 175.835 174.900 0.364 0.000 1.224 359 G CA -0.340 44.912 45.100 0.253 0.000 0.891 359 G HN 0.532 nan 8.290 nan 0.000 0.561 360 Q N -0.289 119.664 119.800 0.255 0.000 2.451 360 Q HA 0.228 4.558 4.340 -0.017 0.000 0.206 360 Q C 0.870 177.030 176.000 0.267 0.000 0.947 360 Q CA 0.781 56.739 55.803 0.258 0.000 0.937 360 Q CB -0.280 28.549 28.738 0.151 0.000 1.025 360 Q HN 1.844 nan 8.270 nan 0.000 0.511 361 G N 0.424 109.325 108.800 0.167 0.000 2.895 361 G HA2 0.163 4.113 3.960 -0.017 0.000 0.686 361 G HA3 0.163 4.113 3.960 -0.017 0.000 0.686 361 G C -0.801 174.054 174.900 -0.075 0.000 1.108 361 G CA -0.427 44.536 45.100 -0.228 0.000 0.761 361 G HN 0.697 nan 8.290 nan 0.000 0.611 362 A N 1.684 124.486 122.820 -0.028 0.000 2.318 362 A HA 0.895 5.205 4.320 -0.017 0.000 0.324 362 A C 0.543 178.182 177.584 0.093 0.000 1.170 362 A CA 0.543 52.620 52.037 0.066 0.000 0.810 362 A CB 1.669 20.746 19.000 0.129 0.000 1.198 362 A HN 2.204 nan 8.150 nan 0.000 0.484 363 S N 1.581 117.329 115.700 0.080 0.000 2.513 363 S HA 0.512 4.971 4.470 -0.017 0.000 0.276 363 S C -0.607 174.083 174.600 0.150 0.000 1.254 363 S CA -0.367 57.894 58.200 0.103 0.000 1.053 363 S CB 0.156 63.398 63.200 0.070 0.000 0.958 363 S HN 0.989 nan 8.310 nan 0.000 0.491 364 L N 5.366 126.720 121.223 0.219 0.000 2.333 364 L HA 0.672 5.001 4.340 -0.017 0.000 0.280 364 L C -0.583 176.406 176.870 0.199 0.000 1.004 364 L CA 0.169 55.135 54.840 0.209 0.000 0.820 364 L CB 1.984 44.203 42.059 0.266 0.000 1.247 364 L HN 0.634 nan 8.230 nan 0.000 0.416 365 T N 4.511 119.171 114.554 0.176 0.000 2.812 365 T HA 0.612 4.952 4.350 -0.017 0.000 0.282 365 T C -0.888 173.930 174.700 0.197 0.000 0.990 365 T CA -0.391 61.832 62.100 0.205 0.000 0.960 365 T CB 1.522 70.540 68.868 0.251 0.000 0.948 365 T HN 0.351 nan 8.240 nan 0.000 0.438 366 V N 3.103 123.120 119.914 0.172 0.000 2.357 366 V HA 0.787 4.896 4.120 -0.017 0.000 0.284 366 V C -0.074 176.083 176.094 0.104 0.000 1.018 366 V CA -0.447 61.930 62.300 0.128 0.000 0.841 366 V CB 1.309 33.191 31.823 0.099 0.000 0.991 366 V HN 0.919 nan 8.190 nan 0.000 0.437 367 S N 2.718 118.469 115.700 0.085 0.000 2.537 367 S HA 0.417 4.877 4.470 -0.017 0.000 0.271 367 S C 0.451 175.004 174.600 -0.079 0.000 1.148 367 S CA 0.118 58.309 58.200 -0.015 0.000 0.868 367 S CB 2.157 65.344 63.200 -0.022 0.000 1.115 367 S HN 0.858 nan 8.310 nan 0.000 0.461 368 S N 2.051 117.667 115.700 -0.139 0.000 2.557 368 S HA 0.518 4.977 4.470 -0.017 0.000 0.223 368 S C 0.765 175.232 174.600 -0.222 0.000 0.969 368 S CA 0.103 58.225 58.200 -0.130 0.000 0.927 368 S CB 0.066 63.214 63.200 -0.086 0.000 0.806 368 S HN 1.079 nan 8.310 nan 0.000 0.489 369 A N 2.017 124.572 122.820 -0.441 0.000 2.386 369 A HA 0.475 4.785 4.320 -0.017 0.000 0.248 369 A C 0.343 177.637 177.584 -0.483 0.000 1.082 369 A CA -0.308 51.394 52.037 -0.559 0.000 0.789 369 A CB 0.309 18.758 19.000 -0.918 0.000 1.025 369 A HN 0.492 nan 8.150 nan 0.000 0.490 370 K N 0.129 120.408 120.400 -0.202 0.000 2.177 370 K HA 0.411 4.721 4.320 -0.017 0.000 0.238 370 K C -0.290 176.441 176.600 0.218 0.000 1.015 370 K CA -0.465 55.829 56.287 0.012 0.000 0.922 370 K CB 0.716 33.233 32.500 0.029 0.000 1.127 370 K HN 0.618 nan 8.250 nan 0.000 0.469 371 T N 2.300 117.026 114.554 0.288 0.000 2.765 371 T HA 0.048 4.388 4.350 -0.017 0.000 0.284 371 T C -0.380 174.489 174.700 0.283 0.000 0.946 371 T CA 0.284 62.594 62.100 0.350 0.000 1.185 371 T CB -0.164 68.840 68.868 0.227 0.000 0.887 371 T HN 0.372 nan 8.240 nan 0.000 0.532 372 T N 7.326 122.087 114.554 0.345 0.000 2.797 372 T HA 0.449 4.788 4.350 -0.017 0.000 0.279 372 T C -2.382 172.468 174.700 0.250 0.000 0.991 372 T CA -1.511 60.736 62.100 0.245 0.000 0.979 372 T CB 1.650 70.634 68.868 0.194 0.000 0.943 372 T HN 0.304 nan 8.240 nan 0.000 0.444 373 P HA 0.215 nan 4.420 nan 0.000 0.271 373 P C -2.620 174.705 177.300 0.042 0.000 1.216 373 P CA -1.628 61.552 63.100 0.133 0.000 0.776 373 P CB -0.242 31.527 31.700 0.114 0.000 0.881 374 P HA -0.001 nan 4.420 nan 0.000 0.266 374 P C -0.441 176.818 177.300 -0.068 0.000 1.195 374 P CA 0.338 63.417 63.100 -0.034 0.000 0.768 374 P CB 0.339 31.933 31.700 -0.177 0.000 0.838 375 S N 1.446 117.101 115.700 -0.075 0.000 2.438 375 S HA 0.317 4.777 4.470 -0.017 0.000 0.293 375 S C 0.149 174.474 174.600 -0.459 0.000 1.141 375 S CA -0.661 57.392 58.200 -0.245 0.000 1.080 375 S CB 0.622 63.716 63.200 -0.177 0.000 0.978 375 S HN 0.215 nan 8.310 nan 0.000 0.479 376 V N 4.649 124.244 119.914 -0.531 0.000 2.394 376 V HA 0.420 4.530 4.120 -0.017 0.000 0.282 376 V C -1.109 174.600 176.094 -0.642 0.000 1.031 376 V CA -0.613 61.413 62.300 -0.457 0.000 0.881 376 V CB 0.260 31.926 31.823 -0.261 0.000 0.982 376 V HN 0.765 nan 8.190 nan 0.000 0.451 377 Y N 5.711 126.019 120.300 0.013 0.000 2.393 377 Y HA 0.517 5.058 4.550 -0.014 0.000 0.341 377 Y C -2.184 173.738 175.900 0.036 0.000 0.988 377 Y CA -3.094 55.022 58.100 0.027 0.000 1.078 377 Y CB 2.029 40.511 38.460 0.037 0.000 1.203 377 Y HN 0.423 nan 8.280 nan 0.000 0.453 378 P HA 0.164 nan 4.420 nan 0.000 0.276 378 P C -0.916 176.484 177.300 0.167 0.000 1.230 378 P CA 0.042 63.239 63.100 0.161 0.000 0.776 378 P CB 1.295 33.084 31.700 0.149 0.000 0.888 379 L N 2.550 123.865 121.223 0.153 0.000 2.356 379 L HA 0.512 4.841 4.340 -0.017 0.000 0.264 379 L C 0.686 177.602 176.870 0.076 0.000 1.029 379 L CA -0.810 54.099 54.840 0.115 0.000 0.897 379 L CB 1.154 43.281 42.059 0.114 0.000 1.256 379 L HN 0.354 nan 8.230 nan 0.000 0.444 380 A N 3.745 126.621 122.820 0.094 0.000 2.302 380 A HA 0.670 4.979 4.320 -0.017 0.000 0.285 380 A C -1.658 175.975 177.584 0.082 0.000 1.105 380 A CA -1.097 51.000 52.037 0.101 0.000 0.816 380 A CB 0.544 19.682 19.000 0.230 0.000 1.067 380 A HN 0.500 nan 8.150 nan 0.000 0.489 381 P HA 0.098 nan 4.420 nan 0.000 0.213 381 P C 0.831 178.198 177.300 0.111 0.000 1.170 381 P CA 1.879 65.028 63.100 0.082 0.000 0.889 381 P CB 0.291 32.041 31.700 0.084 0.000 0.782 382 G N -3.541 105.366 108.800 0.178 0.000 4.983 382 G HA2 0.519 4.469 3.960 -0.017 0.000 0.209 382 G HA3 0.519 4.469 3.960 -0.017 0.000 0.209 382 G C 0.037 175.085 174.900 0.248 0.000 0.863 382 G CA 0.635 45.835 45.100 0.166 0.000 0.793 382 G HN 0.651 nan 8.290 nan 0.000 0.341 390 M N 2.246 121.856 119.600 0.017 0.000 2.528 390 M HA 0.665 5.135 4.480 -0.017 0.000 0.321 390 M C -1.080 175.223 176.300 0.006 0.000 1.153 390 M CA -0.649 54.656 55.300 0.009 0.000 0.951 390 M CB 2.231 34.827 32.600 -0.007 0.000 1.705 390 M HN 0.241 nan 8.290 nan 0.000 0.451 391 V N 1.689 121.598 119.914 -0.008 0.000 2.513 391 V HA 0.570 4.680 4.120 -0.017 0.000 0.299 391 V C -0.660 175.357 176.094 -0.128 0.000 1.035 391 V CA -0.124 62.154 62.300 -0.036 0.000 0.889 391 V CB 2.218 34.060 31.823 0.032 0.000 0.988 391 V HN 0.888 nan 8.190 nan 0.000 0.440 392 T N 8.111 122.590 114.554 -0.126 0.000 2.749 392 T HA 0.577 4.916 4.350 -0.017 0.000 0.287 392 T C -0.713 173.857 174.700 -0.216 0.000 0.970 392 T CA -0.336 61.669 62.100 -0.157 0.000 0.980 392 T CB 0.809 69.633 68.868 -0.074 0.000 0.924 392 T HN 0.359 nan 8.240 nan 0.000 0.456 393 L N 2.707 123.743 121.223 -0.311 0.000 2.334 393 L HA 0.889 5.218 4.340 -0.017 0.000 0.272 393 L C 0.748 177.554 176.870 -0.107 0.000 1.020 393 L CA -0.477 54.186 54.840 -0.295 0.000 0.812 393 L CB 1.285 43.062 42.059 -0.469 0.000 1.264 393 L HN 0.821 nan 8.230 nan 0.000 0.439 394 G N -0.109 108.754 108.800 0.106 0.000 2.694 394 G HA2 0.612 4.562 3.960 -0.017 0.000 0.290 394 G HA3 0.612 4.562 3.960 -0.017 0.000 0.290 394 G C -1.900 173.235 174.900 0.392 0.000 1.386 394 G CA -0.304 44.976 45.100 0.300 0.000 0.872 394 G HN 0.603 nan 8.290 nan 0.000 0.475 395 c N -0.085 118.737 118.600 0.369 0.000 2.547 395 c HA 0.654 5.214 4.570 -0.017 0.000 0.313 395 c C -0.599 173.584 174.090 0.155 0.000 1.191 395 c CA -0.604 55.824 56.329 0.164 0.000 1.474 395 c CB 0.920 43.387 42.510 -0.071 0.000 2.081 395 c HN 0.746 nan 8.230 nan 0.000 0.476 396 L N 4.811 126.124 121.223 0.149 0.000 2.280 396 L HA 0.688 5.017 4.340 -0.017 0.000 0.287 396 L C -0.628 176.316 176.870 0.124 0.000 1.023 396 L CA 0.170 55.114 54.840 0.172 0.000 0.819 396 L CB 1.165 43.363 42.059 0.231 0.000 1.212 396 L HN 0.496 nan 8.230 nan 0.000 0.420 397 V N 5.937 125.916 119.914 0.108 0.000 2.277 397 V HA 0.404 4.514 4.120 -0.017 0.000 0.269 397 V C 0.138 176.356 176.094 0.208 0.000 1.036 397 V CA -0.608 61.726 62.300 0.055 0.000 0.821 397 V CB 0.634 32.427 31.823 -0.049 0.000 1.052 397 V HN 0.712 nan 8.190 nan 0.000 0.462 398 K N 3.137 123.649 120.400 0.187 0.000 2.182 398 K HA 0.608 4.917 4.320 -0.017 0.000 0.262 398 K C 0.699 177.432 176.600 0.222 0.000 0.957 398 K CA 0.176 56.604 56.287 0.235 0.000 0.842 398 K CB 1.530 34.195 32.500 0.275 0.000 1.099 398 K HN 0.903 nan 8.250 nan 0.000 0.438 399 G N 3.712 112.629 108.800 0.194 0.000 2.326 399 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.286 399 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.286 399 G C -0.885 174.113 174.900 0.163 0.000 1.096 399 G CA 0.710 45.888 45.100 0.129 0.000 1.003 399 G HN 0.637 nan 8.290 nan 0.000 0.503 400 Y N -1.872 118.471 120.300 0.071 0.000 2.549 400 Y HA 0.891 5.433 4.550 -0.012 0.000 0.339 400 Y C -0.578 175.469 175.900 0.246 0.000 1.053 400 Y CA -3.501 54.593 58.100 -0.010 0.000 1.105 400 Y CB 1.556 39.782 38.460 -0.390 0.000 1.258 400 Y HN 0.492 nan 8.280 nan 0.000 0.478 401 F N 3.877 123.942 119.950 0.192 0.000 2.635 401 F HA 0.666 5.186 4.527 -0.013 0.000 0.314 401 F C -2.997 173.032 175.800 0.382 0.000 1.119 401 F CA -2.179 55.981 58.000 0.267 0.000 1.000 401 F CB 2.399 41.504 39.000 0.173 0.000 1.278 401 F HN 0.463 nan 8.300 nan 0.000 0.446 402 P HA 0.195 nan 4.420 nan 0.000 0.306 402 P C -0.997 176.204 177.300 -0.165 0.000 1.309 402 P CA -0.248 62.405 63.100 -0.746 0.000 0.759 402 P CB 0.968 32.111 31.700 -0.928 0.000 1.314 403 E N 0.446 120.395 120.200 -0.417 0.000 2.373 403 E HA 0.231 4.571 4.350 -0.017 0.000 0.267 403 E C -1.640 174.904 176.600 -0.094 0.000 1.032 403 E CA -0.753 55.500 56.400 -0.246 0.000 0.889 403 E CB -0.054 29.369 29.700 -0.461 0.000 0.984 403 E HN 0.438 nan 8.360 nan 0.000 0.425 404 P HA 0.383 nan 4.420 nan 0.000 0.291 404 P C -1.014 176.312 177.300 0.044 0.000 1.304 404 P CA -0.676 62.437 63.100 0.021 0.000 0.929 404 P CB 1.368 33.053 31.700 -0.025 0.000 1.317 405 V N -2.656 117.209 119.914 -0.081 0.000 2.715 405 V HA 0.829 4.938 4.120 -0.017 0.000 0.310 405 V C 0.076 176.092 176.094 -0.129 0.000 1.054 405 V CA -0.624 61.557 62.300 -0.199 0.000 0.928 405 V CB 1.004 32.515 31.823 -0.520 0.000 1.007 405 V HN 0.822 nan 8.190 nan 0.000 0.437 406 T N 0.345 114.831 114.554 -0.114 0.000 2.888 406 T HA 0.810 5.149 4.350 -0.017 0.000 0.284 406 T C -0.640 173.988 174.700 -0.120 0.000 1.017 406 T CA -0.720 61.325 62.100 -0.092 0.000 1.022 406 T CB 1.651 70.477 68.868 -0.070 0.000 1.013 406 T HN 0.877 nan 8.240 nan 0.000 0.465 407 V N 3.175 123.024 119.914 -0.108 0.000 2.443 407 V HA 0.631 4.741 4.120 -0.017 0.000 0.293 407 V C 0.511 176.521 176.094 -0.139 0.000 1.021 407 V CA -0.758 61.441 62.300 -0.167 0.000 0.848 407 V CB 1.364 33.089 31.823 -0.162 0.000 0.998 407 V HN 1.294 nan 8.190 nan 0.000 0.424 408 T N 0.206 114.652 114.554 -0.180 0.000 2.949 408 T HA 0.737 5.077 4.350 -0.017 0.000 0.287 408 T C -1.183 173.407 174.700 -0.183 0.000 1.034 408 T CA -0.689 61.362 62.100 -0.083 0.000 1.018 408 T CB 1.871 70.718 68.868 -0.034 0.000 1.135 408 T HN 0.454 nan 8.240 nan 0.000 0.532 409 W N 0.847 122.126 121.300 -0.035 0.000 2.538 409 W HA 0.511 5.161 4.660 -0.016 0.000 0.322 409 W C -0.178 176.329 176.519 -0.020 0.000 1.028 409 W CA -0.428 56.899 57.345 -0.029 0.000 1.228 409 W CB 0.917 30.354 29.460 -0.040 0.000 1.356 409 W HN 0.804 nan 8.180 nan 0.000 0.452 410 N N 2.148 120.972 118.700 0.208 0.000 2.714 410 N HA -0.237 4.492 4.740 -0.017 0.000 0.253 410 N C 0.231 175.784 175.510 0.072 0.000 1.024 410 N CA 1.612 54.738 53.050 0.126 0.000 0.726 410 N CB -1.613 36.955 38.487 0.136 0.000 0.908 410 N HN 0.511 nan 8.380 nan 0.000 0.542 411 S N -2.865 112.857 115.700 0.035 0.000 3.521 411 S HA -0.169 4.291 4.470 -0.017 0.000 0.328 411 S C 1.467 176.079 174.600 0.020 0.000 1.165 411 S CA 1.844 60.051 58.200 0.012 0.000 0.941 411 S CB -1.507 61.699 63.200 0.010 0.000 0.951 411 S HN 1.670 nan 8.310 nan 0.000 0.539 412 G N -0.796 108.030 108.800 0.043 0.000 2.232 412 G HA2 -0.156 3.793 3.960 -0.017 0.000 0.226 412 G HA3 -0.156 3.793 3.960 -0.017 0.000 0.226 412 G C 1.047 175.975 174.900 0.047 0.000 0.996 412 G CA 1.122 46.247 45.100 0.042 0.000 0.626 412 G HN 1.569 nan 8.290 nan 0.000 0.509 413 S N -0.550 115.180 115.700 0.050 0.000 2.370 413 S HA 0.327 4.786 4.470 -0.017 0.000 0.226 413 S C 1.290 175.915 174.600 0.042 0.000 1.033 413 S CA 1.753 59.978 58.200 0.042 0.000 1.011 413 S CB -0.029 63.198 63.200 0.045 0.000 0.852 413 S HN 1.175 nan 8.310 nan 0.000 0.457 414 L N 2.507 123.772 121.223 0.070 0.000 2.288 414 L HA 0.372 4.702 4.340 -0.017 0.000 0.283 414 L C 1.153 178.039 176.870 0.027 0.000 1.072 414 L CA 0.223 55.085 54.840 0.038 0.000 0.862 414 L CB 1.023 43.111 42.059 0.049 0.000 1.245 414 L HN 0.263 nan 8.230 nan 0.000 0.432 415 S N -0.082 115.611 115.700 -0.011 0.000 2.502 415 S HA 0.190 4.650 4.470 -0.017 0.000 0.228 415 S C 0.722 175.273 174.600 -0.080 0.000 1.061 415 S CA -0.089 58.094 58.200 -0.028 0.000 0.935 415 S CB -0.050 63.138 63.200 -0.020 0.000 0.809 415 S HN 0.510 nan 8.310 nan 0.000 0.510 416 S N 1.498 117.147 115.700 -0.085 0.000 2.548 416 S HA 0.548 5.008 4.470 -0.017 0.000 0.277 416 S C 1.186 175.690 174.600 -0.160 0.000 1.315 416 S CA -0.029 58.107 58.200 -0.106 0.000 1.050 416 S CB 0.590 63.745 63.200 -0.075 0.000 0.918 416 S HN 1.217 nan 8.310 nan 0.000 0.497 417 G N 1.318 110.001 108.800 -0.193 0.000 2.148 417 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.254 417 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.254 417 G C 0.015 174.684 174.900 -0.385 0.000 0.981 417 G CA -0.009 44.951 45.100 -0.234 0.000 0.670 417 G HN 0.733 nan 8.290 nan 0.000 0.528 418 V N 2.359 122.015 119.914 -0.430 0.000 2.461 418 V HA 0.470 4.580 4.120 -0.017 0.000 0.275 418 V C 0.189 175.932 176.094 -0.584 0.000 1.047 418 V CA -0.572 61.471 62.300 -0.428 0.000 0.955 418 V CB 1.295 32.983 31.823 -0.224 0.000 0.988 418 V HN 0.356 nan 8.190 nan 0.000 0.471 419 H N 2.590 121.549 119.070 -0.185 0.000 2.762 419 H HA 0.360 4.907 4.556 -0.016 0.000 0.310 419 H C -0.454 174.583 175.328 -0.485 0.000 1.004 419 H CA -0.395 55.432 56.048 -0.368 0.000 1.267 419 H CB 1.736 31.226 29.762 -0.453 0.000 1.437 419 H HN 0.539 nan 8.280 nan 0.000 0.498 420 T N 4.880 119.246 114.554 -0.315 0.000 2.758 420 T HA 0.281 4.621 4.350 -0.017 0.000 0.285 420 T C 0.296 174.803 174.700 -0.322 0.000 0.981 420 T CA -0.527 61.453 62.100 -0.200 0.000 0.965 420 T CB 0.179 69.031 68.868 -0.027 0.000 0.927 420 T HN 0.163 nan 8.240 nan 0.000 0.448 421 F N 4.415 124.439 119.950 0.123 0.000 2.389 421 F HA 0.372 4.890 4.527 -0.015 0.000 0.337 421 F C -1.365 174.494 175.800 0.099 0.000 1.112 421 F CA -2.404 55.658 58.000 0.103 0.000 1.192 421 F CB 0.055 39.113 39.000 0.098 0.000 1.185 421 F HN 0.337 nan 8.300 nan 0.000 0.552 422 P HA 0.117 nan 4.420 nan 0.000 0.268 422 P C -0.791 176.640 177.300 0.219 0.000 1.204 422 P CA -0.300 62.918 63.100 0.196 0.000 0.768 422 P CB 0.494 32.291 31.700 0.161 0.000 0.842 423 A N 3.328 126.276 122.820 0.213 0.000 2.531 423 A HA 0.347 4.657 4.320 -0.017 0.000 0.236 423 A C 0.552 178.282 177.584 0.242 0.000 1.062 423 A CA -0.167 52.026 52.037 0.259 0.000 0.760 423 A CB -0.287 18.884 19.000 0.284 0.000 0.995 423 A HN 0.485 nan 8.150 nan 0.000 0.501 424 V N 0.985 121.019 119.914 0.200 0.000 2.715 424 V HA 0.698 4.807 4.120 -0.017 0.000 0.310 424 V C -0.228 175.895 176.094 0.048 0.000 1.054 424 V CA -1.148 61.227 62.300 0.123 0.000 0.928 424 V CB 1.411 33.278 31.823 0.073 0.000 1.007 424 V HN 0.812 nan 8.190 nan 0.000 0.437 425 L N 3.703 124.895 121.223 -0.051 0.000 2.281 425 L HA 0.483 4.812 4.340 -0.017 0.000 0.285 425 L C 0.041 176.840 176.870 -0.119 0.000 1.074 425 L CA 0.666 55.379 54.840 -0.210 0.000 0.817 425 L CB 0.542 42.446 42.059 -0.258 0.000 1.168 425 L HN 0.871 nan 8.230 nan 0.000 0.434 426 Q N 3.724 123.453 119.800 -0.119 0.000 2.309 426 Q HA 0.370 4.700 4.340 -0.017 0.000 0.270 426 Q C -0.030 175.924 176.000 -0.077 0.000 1.023 426 Q CA -0.598 55.165 55.803 -0.067 0.000 0.758 426 Q CB 1.633 30.355 28.738 -0.027 0.000 1.247 426 Q HN 0.718 nan 8.270 nan 0.000 0.455 427 S N 1.451 117.110 115.700 -0.069 0.000 3.631 427 S HA -0.288 4.172 4.470 -0.017 0.000 0.366 427 S C 0.688 175.231 174.600 -0.096 0.000 0.993 427 S CA 1.429 59.589 58.200 -0.067 0.000 1.167 427 S CB -2.117 61.057 63.200 -0.044 0.000 0.909 427 S HN 1.128 nan 8.310 nan 0.000 0.478 428 D N -1.960 118.361 120.400 -0.132 0.000 3.077 428 D HA -0.232 4.398 4.640 -0.017 0.000 0.217 428 D C 0.058 176.233 176.300 -0.208 0.000 1.162 428 D CA 1.811 55.704 54.000 -0.179 0.000 0.943 428 D CB -1.863 38.838 40.800 -0.165 0.000 1.122 428 D HN 0.777 nan 8.370 nan 0.000 0.413 429 L N -1.785 119.327 121.223 -0.184 0.000 2.323 429 L HA 0.792 5.121 4.340 -0.017 0.000 0.265 429 L C 0.115 176.817 176.870 -0.280 0.000 1.012 429 L CA -1.431 53.324 54.840 -0.141 0.000 0.820 429 L CB 1.822 43.862 42.059 -0.031 0.000 1.334 429 L HN 0.214 nan 8.230 nan 0.000 0.427 430 Y N -0.338 119.786 120.300 -0.294 0.000 2.307 430 Y HA 0.474 5.016 4.550 -0.013 0.000 0.324 430 Y C 0.379 176.090 175.900 -0.315 0.000 1.238 430 Y CA -0.271 57.571 58.100 -0.430 0.000 1.280 430 Y CB 1.517 39.472 38.460 -0.842 0.000 1.248 430 Y HN 0.370 nan 8.280 nan 0.000 0.508 431 T N 3.816 118.432 114.554 0.104 0.000 2.916 431 T HA 0.601 4.940 4.350 -0.017 0.000 0.298 431 T C -1.509 173.361 174.700 0.284 0.000 1.031 431 T CA -0.680 61.554 62.100 0.222 0.000 0.993 431 T CB 1.213 70.166 68.868 0.142 0.000 1.045 431 T HN 0.556 nan 8.240 nan 0.000 0.454 432 L N 2.466 123.887 121.223 0.330 0.000 2.393 432 L HA 0.887 5.217 4.340 -0.017 0.000 0.260 432 L C -0.880 176.134 176.870 0.240 0.000 1.002 432 L CA -0.417 54.597 54.840 0.289 0.000 0.818 432 L CB 2.077 44.325 42.059 0.315 0.000 1.369 432 L HN 0.816 nan 8.230 nan 0.000 0.412 433 S N 1.267 117.139 115.700 0.287 0.000 2.595 433 S HA 0.799 5.259 4.470 -0.017 0.000 0.281 433 S C -1.002 173.859 174.600 0.435 0.000 1.117 433 S CA -0.687 57.693 58.200 0.299 0.000 0.873 433 S CB 1.823 65.167 63.200 0.240 0.000 1.108 433 S HN 0.673 nan 8.310 nan 0.000 0.477 434 S N 0.649 116.587 115.700 0.398 0.000 2.536 434 S HA 0.816 5.276 4.470 -0.017 0.000 0.287 434 S C -0.808 174.121 174.600 0.549 0.000 1.101 434 S CA -0.381 58.086 58.200 0.444 0.000 0.950 434 S CB 1.258 64.704 63.200 0.410 0.000 1.056 434 S HN 1.408 nan 8.310 nan 0.000 0.481 435 S N 2.387 118.325 115.700 0.397 0.000 2.599 435 S HA 0.866 5.326 4.470 -0.017 0.000 0.294 435 S C -1.175 173.282 174.600 -0.238 0.000 1.094 435 S CA -0.744 57.560 58.200 0.173 0.000 0.931 435 S CB 1.636 64.975 63.200 0.232 0.000 1.093 435 S HN 0.850 nan 8.310 nan 0.000 0.488 436 V N 1.446 121.012 119.914 -0.579 0.000 2.686 436 V HA 0.646 4.755 4.120 -0.017 0.000 0.306 436 V C -0.892 174.952 176.094 -0.417 0.000 1.065 436 V CA -0.168 61.710 62.300 -0.703 0.000 0.894 436 V CB 2.245 33.211 31.823 -1.427 0.000 1.004 436 V HN 1.138 nan 8.190 nan 0.000 0.424 437 T N 6.139 120.540 114.554 -0.255 0.000 2.767 437 T HA 0.647 4.986 4.350 -0.017 0.000 0.284 437 T C -0.450 174.152 174.700 -0.163 0.000 0.973 437 T CA -0.248 61.749 62.100 -0.172 0.000 0.996 437 T CB 1.219 70.042 68.868 -0.074 0.000 0.927 437 T HN 0.939 nan 8.240 nan 0.000 0.456 438 V N 1.869 121.696 119.914 -0.146 0.000 3.001 438 V HA 0.759 4.868 4.120 -0.017 0.000 0.314 438 V C -3.025 173.053 176.094 -0.027 0.000 1.099 438 V CA -3.487 58.759 62.300 -0.091 0.000 0.989 438 V CB 1.553 33.319 31.823 -0.095 0.000 1.040 438 V HN 0.461 nan 8.190 nan 0.000 0.434 439 P HA 0.226 nan 4.420 nan 0.000 0.262 439 P C 1.000 178.339 177.300 0.065 0.000 1.182 439 P CA 1.172 64.288 63.100 0.027 0.000 0.761 439 P CB 0.620 32.335 31.700 0.025 0.000 0.795 440 S N 2.627 118.369 115.700 0.069 0.000 2.419 440 S HA -0.174 4.286 4.470 -0.017 0.000 0.235 440 S C 1.783 176.448 174.600 0.109 0.000 1.019 440 S CA 1.949 60.216 58.200 0.110 0.000 0.982 440 S CB -0.991 62.260 63.200 0.086 0.000 0.789 440 S HN 0.516 nan 8.310 nan 0.000 0.490 441 S N -0.331 115.412 115.700 0.072 0.000 2.481 441 S HA -0.029 4.431 4.470 -0.017 0.000 0.231 441 S C 1.776 176.415 174.600 0.065 0.000 0.996 441 S CA 1.261 59.493 58.200 0.054 0.000 0.942 441 S CB -0.637 62.584 63.200 0.035 0.000 0.768 441 S HN 0.449 nan 8.310 nan 0.000 0.520 442 T N 0.388 114.998 114.554 0.093 0.000 2.985 442 T HA 0.089 4.429 4.350 -0.017 0.000 0.266 442 T C -0.207 174.606 174.700 0.188 0.000 1.076 442 T CA 0.620 62.787 62.100 0.112 0.000 1.135 442 T CB -0.107 68.819 68.868 0.097 0.000 0.890 442 T HN 0.694 nan 8.240 nan 0.000 0.480 443 W N 1.594 122.896 121.300 0.005 0.000 2.785 443 W HA 0.464 5.113 4.660 -0.017 0.000 0.333 443 W C -2.516 174.011 176.519 0.014 0.000 1.062 443 W CA -2.308 55.044 57.345 0.012 0.000 1.233 443 W CB 1.502 30.969 29.460 0.011 0.000 1.413 443 W HN -0.157 nan 8.180 nan 0.000 0.489 444 P HA -0.012 nan 4.420 nan 0.000 0.245 444 P C 1.399 178.502 177.300 -0.329 0.000 1.212 444 P CA 0.745 63.247 63.100 -0.996 0.000 0.774 444 P CB 0.558 31.700 31.700 -0.931 0.000 0.999 445 S N 0.149 115.761 115.700 -0.146 0.000 2.348 445 S HA -0.093 4.367 4.470 -0.017 0.000 0.221 445 S C 1.159 175.764 174.600 0.008 0.000 1.033 445 S CA 1.425 59.593 58.200 -0.053 0.000 1.010 445 S CB -0.570 62.618 63.200 -0.021 0.000 0.891 445 S HN 0.325 nan 8.310 nan 0.000 0.442 446 E N 1.525 121.766 120.200 0.068 0.000 2.081 446 E HA 0.473 4.813 4.350 -0.017 0.000 0.281 446 E C -0.112 176.587 176.600 0.165 0.000 0.986 446 E CA -0.507 55.950 56.400 0.096 0.000 0.796 446 E CB 0.180 nan 29.700 nan 0.000 1.085 446 E HN 0.448 nan 8.360 nan 0.000 0.398 447 T N 1.143 115.782 114.554 0.143 0.000 2.939 447 T HA 0.241 4.580 4.350 -0.017 0.000 0.312 447 T C 0.293 175.136 174.700 0.238 0.000 1.064 447 T CA 0.136 62.356 62.100 0.201 0.000 1.136 447 T CB 0.401 69.350 68.868 0.135 0.000 1.035 447 T HN 0.432 nan 8.240 nan 0.000 0.538 448 V N 3.738 123.838 119.914 0.311 0.000 2.443 448 V HA 0.414 4.524 4.120 -0.017 0.000 0.293 448 V C 0.105 176.371 176.094 0.288 0.000 1.021 448 V CA -0.731 61.733 62.300 0.273 0.000 0.848 448 V CB 2.063 33.984 31.823 0.163 0.000 0.998 448 V HN 1.004 nan 8.190 nan 0.000 0.424 449 T N 3.992 118.700 114.554 0.257 0.000 2.809 449 T HA 0.348 4.688 4.350 -0.017 0.000 0.284 449 T C -0.094 174.584 174.700 -0.037 0.000 0.992 449 T CA -0.377 61.798 62.100 0.126 0.000 0.957 449 T CB 0.937 69.844 68.868 0.065 0.000 0.942 449 T HN 0.945 nan 8.240 nan 0.000 0.439 450 c N 3.418 121.793 118.600 -0.374 0.000 2.463 450 c HA 0.673 5.232 4.570 -0.017 0.000 0.380 450 c C 0.083 173.886 174.090 -0.479 0.000 1.264 450 c CA -1.171 54.623 56.329 -0.893 0.000 2.161 450 c CB -1.027 40.607 42.510 -1.459 0.000 2.515 450 c HN 0.868 nan 8.230 nan 0.000 0.565 451 N N 1.808 120.256 118.700 -0.420 0.000 2.469 451 N HA 0.557 5.287 4.740 -0.017 0.000 0.253 451 N C -1.058 174.303 175.510 -0.248 0.000 0.970 451 N CA -0.466 52.434 53.050 -0.251 0.000 0.940 451 N CB 1.710 40.100 38.487 -0.162 0.000 1.128 451 N HN 0.643 nan 8.380 nan 0.000 0.503 452 V N 1.279 121.066 119.914 -0.213 0.000 2.398 452 V HA 0.779 4.889 4.120 -0.017 0.000 0.286 452 V C -0.066 175.944 176.094 -0.139 0.000 1.026 452 V CA -0.794 61.389 62.300 -0.194 0.000 0.868 452 V CB 1.132 32.825 31.823 -0.216 0.000 0.982 452 V HN 0.763 nan 8.190 nan 0.000 0.443 453 A N 3.288 126.035 122.820 -0.122 0.000 2.342 453 A HA 0.686 4.995 4.320 -0.017 0.000 0.323 453 A C -0.562 176.992 177.584 -0.050 0.000 1.125 453 A CA -0.508 51.483 52.037 -0.077 0.000 0.785 453 A CB 0.807 19.765 19.000 -0.070 0.000 1.221 453 A HN 0.989 nan 8.150 nan 0.000 0.463 454 H N 4.303 123.291 119.070 -0.137 0.000 2.675 454 H HA 0.283 4.830 4.556 -0.016 0.000 0.258 454 H C -2.299 172.986 175.328 -0.072 0.000 1.271 454 H CA -1.898 54.070 56.048 -0.133 0.000 1.462 454 H CB 1.471 31.154 29.762 -0.132 0.000 1.467 454 H HN 0.381 nan 8.280 nan 0.000 0.501 455 P HA -0.164 nan 4.420 nan 0.000 0.216 455 P C 1.486 178.625 177.300 -0.269 0.000 1.153 455 P CA 1.894 64.875 63.100 -0.198 0.000 0.858 455 P CB 0.170 31.786 31.700 -0.141 0.000 0.789 456 A N -0.129 122.432 122.820 -0.432 0.000 2.032 456 A HA -0.185 4.125 4.320 -0.017 0.000 0.221 456 A C 2.007 179.468 177.584 -0.204 0.000 1.165 456 A CA 2.308 54.157 52.037 -0.314 0.000 0.645 456 A CB -1.332 17.473 19.000 -0.325 0.000 0.807 456 A HN 0.380 nan 8.150 nan 0.000 0.453 457 S N -2.568 112.986 115.700 -0.244 0.000 2.663 457 S HA 0.335 4.794 4.470 -0.017 0.000 0.243 457 S C 0.480 175.072 174.600 -0.013 0.000 1.009 457 S CA 0.639 58.826 58.200 -0.022 0.000 0.988 457 S CB -0.254 63.042 63.200 0.160 0.000 0.896 457 S HN 0.526 nan 8.310 nan 0.000 0.502 458 S N 1.769 117.430 115.700 -0.064 0.000 3.425 458 S HA -0.143 4.316 4.470 -0.017 0.000 0.377 458 S C 0.242 174.832 174.600 -0.017 0.000 0.989 458 S CA 1.024 59.197 58.200 -0.044 0.000 1.183 458 S CB -1.894 61.288 63.200 -0.030 0.000 0.908 458 S HN 0.794 nan 8.310 nan 0.000 0.472 459 T N 2.556 117.112 114.554 0.003 0.000 2.794 459 T HA 0.345 4.685 4.350 -0.017 0.000 0.296 459 T C 0.239 174.931 174.700 -0.013 0.000 0.949 459 T CA -0.022 62.089 62.100 0.018 0.000 1.101 459 T CB 0.728 69.641 68.868 0.076 0.000 0.905 459 T HN 0.225 nan 8.240 nan 0.000 0.516 460 K N 2.532 122.916 120.400 -0.027 0.000 2.640 460 K HA 0.562 4.872 4.320 -0.017 0.000 0.245 460 K C -1.363 175.205 176.600 -0.054 0.000 0.962 460 K CA -0.638 55.622 56.287 -0.046 0.000 0.896 460 K CB 2.167 34.643 32.500 -0.041 0.000 1.147 460 K HN 0.384 nan 8.250 nan 0.000 0.445 461 V N 2.136 122.005 119.914 -0.076 0.000 2.656 461 V HA 0.494 4.604 4.120 -0.017 0.000 0.307 461 V C -1.593 174.438 176.094 -0.105 0.000 1.051 461 V CA -0.518 61.732 62.300 -0.083 0.000 0.893 461 V CB 1.912 33.679 31.823 -0.093 0.000 0.999 461 V HN 0.602 nan 8.190 nan 0.000 0.426 462 D N 4.464 124.813 120.400 -0.086 0.000 2.278 462 D HA 0.573 5.203 4.640 -0.017 0.000 0.245 462 D C -0.863 175.390 176.300 -0.078 0.000 1.052 462 D CA -0.281 53.665 54.000 -0.090 0.000 0.834 462 D CB 1.931 42.696 40.800 -0.059 0.000 1.194 462 D HN 0.460 nan 8.370 nan 0.000 0.481 463 K N 1.419 121.760 120.400 -0.098 0.000 2.507 463 K HA 0.193 4.502 4.320 -0.017 0.000 0.253 463 K C -0.503 176.094 176.600 -0.004 0.000 0.969 463 K CA -0.633 55.620 56.287 -0.056 0.000 0.908 463 K CB 1.057 33.506 32.500 -0.084 0.000 1.127 463 K HN 0.127 nan 8.250 nan 0.000 0.437 464 K N 4.801 125.228 120.400 0.046 0.000 2.412 464 K HA 0.122 4.432 4.320 -0.017 0.000 0.281 464 K C -0.263 176.432 176.600 0.159 0.000 1.027 464 K CA -0.296 56.056 56.287 0.108 0.000 0.989 464 K CB 0.447 33.009 32.500 0.103 0.000 0.935 464 K HN 0.474 nan 8.250 nan 0.000 0.475 465 I N 5.427 126.140 120.570 0.238 0.000 2.352 465 I HA 0.143 4.303 4.170 -0.017 0.000 0.290 465 I C 0.070 176.461 176.117 0.457 0.000 1.036 465 I CA -0.504 60.974 61.300 0.297 0.000 1.336 465 I CB 0.846 38.987 38.000 0.234 0.000 1.407 465 I HN 0.276 nan 8.210 nan 0.000 0.497 466 V N 8.574 128.710 119.914 0.371 0.000 2.628 466 V HA 0.412 4.522 4.120 -0.017 0.000 0.306 466 V C -2.065 174.222 176.094 0.322 0.000 1.045 466 V CA -1.766 60.712 62.300 0.298 0.000 0.905 466 V CB 2.137 34.054 31.823 0.158 0.000 0.997 466 V HN 0.600 nan 8.190 nan 0.000 0.436 467 P HA 0.218 nan 4.420 nan 0.000 0.268 467 P C -0.324 177.050 177.300 0.123 0.000 1.208 467 P CA 0.005 63.187 63.100 0.137 0.000 0.777 467 P CB 0.542 32.175 31.700 -0.111 0.000 0.875 468 R N 0.000 120.578 120.500 0.130 0.000 2.786 468 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 468 R CA 0.000 56.154 56.100 0.091 0.000 0.921 468 R CB 0.000 30.356 30.300 0.094 0.000 0.687 468 R HN 0.000 nan 8.270 nan 0.000 0.535