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 1u29_1_A DATA FIRST_RESID 260 DATA SEQUENCE PDREGWLLKL GGGRVKTWKR RWFILTDNCL YYFEYTTDKE PRGIIPLENL DATA SEQUENCE SIREVDDPRK PNCFELYIPN NKGQLIKACK TEADGRVVEG NHMVYRISAP DATA SEQUENCE TQEEKDEWIK SIQAAVSVD 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 260 P HA 0.000 nan 4.420 nan 0.000 0.216 260 P C 0.000 177.288 177.300 -0.019 0.000 1.155 260 P CA 0.000 63.106 63.100 0.010 0.000 0.800 260 P CB 0.000 31.710 31.700 0.017 0.000 0.726 261 D N 0.207 120.593 120.400 -0.024 0.000 2.234 261 D HA -0.004 4.635 4.640 -0.002 0.000 0.205 261 D C 0.593 176.800 176.300 -0.155 0.000 0.962 261 D CA 1.099 55.058 54.000 -0.068 0.000 0.855 261 D CB 1.082 41.853 40.800 -0.048 0.000 0.951 261 D HN 0.231 nan 8.370 nan 0.000 0.500 262 R N 0.060 120.445 120.500 -0.191 0.000 2.634 262 R HA 0.174 4.513 4.340 -0.002 0.000 0.263 262 R C -1.762 174.358 176.300 -0.300 0.000 1.060 262 R CA -0.532 55.329 56.100 -0.398 0.000 0.898 262 R CB 1.839 31.636 30.300 -0.838 0.000 1.253 262 R HN -0.044 nan 8.270 nan 0.000 0.461 263 E N 2.042 122.063 120.200 -0.299 0.000 2.383 263 E HA 0.772 5.120 4.350 -0.002 0.000 0.275 263 E C -1.031 175.370 176.600 -0.332 0.000 0.918 263 E CA -1.094 55.138 56.400 -0.280 0.000 0.764 263 E CB 2.648 32.167 29.700 -0.300 0.000 1.252 263 E HN 0.761 nan 8.360 nan 0.000 0.449 264 G N 0.789 109.167 108.800 -0.702 0.000 2.340 264 G HA2 0.257 4.216 3.960 -0.002 0.000 0.298 264 G HA3 0.257 4.216 3.960 -0.002 0.000 0.298 264 G C -2.080 172.679 174.900 -0.236 0.000 1.498 264 G CA -1.181 43.703 45.100 -0.359 0.000 0.847 264 G HN 0.412 nan 8.290 nan 0.000 0.594 265 W N 0.179 121.660 121.300 0.302 0.000 2.266 265 W HA 0.664 5.322 4.660 -0.003 0.000 0.317 265 W C 0.455 177.066 176.519 0.153 0.000 1.310 265 W CA -0.333 57.222 57.345 0.349 0.000 1.207 265 W CB 0.952 30.640 29.460 0.379 0.000 1.199 265 W HN 0.316 nan 8.180 nan 0.000 0.544 266 L N 3.645 125.079 121.223 0.352 0.000 2.424 266 L HA 0.505 4.844 4.340 -0.002 0.000 0.258 266 L C -0.566 176.389 176.870 0.142 0.000 0.995 266 L CA -1.290 53.554 54.840 0.006 0.000 0.821 266 L CB 1.656 43.353 42.059 -0.602 0.000 1.383 266 L HN 0.167 nan 8.230 nan 0.000 0.410 267 L N 2.266 123.522 121.223 0.056 0.000 2.292 267 L HA 0.492 4.831 4.340 -0.002 0.000 0.284 267 L C -0.164 176.862 176.870 0.260 0.000 1.065 267 L CA -0.344 54.613 54.840 0.195 0.000 0.806 267 L CB 1.276 43.421 42.059 0.143 0.000 1.175 267 L HN 0.501 nan 8.230 nan 0.000 0.431 268 K N 3.439 123.994 120.400 0.258 0.000 2.221 268 K HA 0.440 4.759 4.320 -0.002 0.000 0.258 268 K C -1.163 175.385 176.600 -0.087 0.000 0.944 268 K CA -0.869 55.476 56.287 0.097 0.000 0.823 268 K CB 1.892 34.420 32.500 0.047 0.000 1.113 268 K HN 0.357 nan 8.250 nan 0.000 0.431 269 L N 3.703 124.632 121.223 -0.489 0.000 2.331 269 L HA 0.361 4.700 4.340 -0.002 0.000 0.278 269 L C 0.453 177.134 176.870 -0.317 0.000 1.106 269 L CA 0.524 54.855 54.840 -0.848 0.000 0.824 269 L CB 0.998 42.297 42.059 -1.267 0.000 1.142 269 L HN 0.816 nan 8.230 nan 0.000 0.443 270 G N 2.785 111.409 108.800 -0.294 0.000 2.699 270 G HA2 0.355 4.314 3.960 -0.002 0.000 0.246 270 G HA3 0.355 4.314 3.960 -0.002 0.000 0.246 270 G C 0.625 175.318 174.900 -0.345 0.000 1.219 270 G CA -0.034 44.959 45.100 -0.179 0.000 0.866 270 G HN 0.996 nan 8.290 nan 0.000 0.572 271 G N -0.974 107.511 108.800 -0.525 0.000 3.192 271 G HA2 0.477 4.435 3.960 -0.002 0.000 0.239 271 G HA3 0.477 4.435 3.960 -0.002 0.000 0.239 271 G C 0.705 175.356 174.900 -0.416 0.000 1.084 271 G CA 0.744 45.362 45.100 -0.804 0.000 0.784 271 G HN 0.932 nan 8.290 nan 0.000 0.540 272 G N 0.159 108.798 108.800 -0.268 0.000 2.574 272 G HA2 0.365 4.324 3.960 -0.002 0.000 0.248 272 G HA3 0.365 4.324 3.960 -0.002 0.000 0.248 272 G C 1.057 175.871 174.900 -0.143 0.000 1.422 272 G CA -0.249 44.748 45.100 -0.172 0.000 1.051 272 G HN 0.101 nan 8.290 nan 0.000 0.560 273 R N -1.343 119.096 120.500 -0.101 0.000 2.073 273 R HA -0.057 4.282 4.340 -0.002 0.000 0.234 273 R C 0.842 177.093 176.300 -0.081 0.000 1.134 273 R CA 1.233 57.284 56.100 -0.081 0.000 0.952 273 R CB -0.852 29.412 30.300 -0.059 0.000 0.850 273 R HN 0.191 nan 8.270 nan 0.000 0.433 274 V N 2.773 122.640 119.914 -0.078 0.000 2.277 274 V HA 0.288 4.406 4.120 -0.002 0.000 0.269 274 V C -0.415 175.620 176.094 -0.099 0.000 1.036 274 V CA -0.698 61.559 62.300 -0.071 0.000 0.821 274 V CB 1.081 32.876 31.823 -0.047 0.000 1.052 274 V HN 0.166 nan 8.190 nan 0.000 0.462 275 K N 3.706 124.028 120.400 -0.130 0.000 2.285 275 K HA 0.521 4.840 4.320 -0.002 0.000 0.286 275 K C 0.397 176.872 176.600 -0.209 0.000 1.072 275 K CA -0.161 56.006 56.287 -0.200 0.000 0.913 275 K CB 1.170 33.521 32.500 -0.250 0.000 1.067 275 K HN 0.819 nan 8.250 nan 0.000 0.479 276 T N -0.909 113.518 114.554 -0.212 0.000 2.916 276 T HA 0.473 4.821 4.350 -0.002 0.000 0.292 276 T C -0.845 173.718 174.700 -0.228 0.000 1.064 276 T CA -0.979 61.031 62.100 -0.150 0.000 1.011 276 T CB 0.703 69.560 68.868 -0.018 0.000 1.152 276 T HN 0.442 nan 8.240 nan 0.000 0.510 277 W N 1.466 122.757 121.300 -0.016 0.000 2.351 277 W HA 0.614 5.274 4.660 0.000 0.000 0.311 277 W C 0.387 176.904 176.519 -0.003 0.000 1.168 277 W CA -0.673 56.663 57.345 -0.016 0.000 1.200 277 W CB 1.082 30.527 29.460 -0.024 0.000 1.221 277 W HN 0.298 nan 8.180 nan 0.000 0.519 278 K N 2.922 123.452 120.400 0.217 0.000 2.378 278 K HA 0.358 4.677 4.320 -0.002 0.000 0.252 278 K C -0.757 175.955 176.600 0.186 0.000 0.931 278 K CA -1.365 55.012 56.287 0.150 0.000 0.794 278 K CB 2.400 34.949 32.500 0.082 0.000 1.181 278 K HN 0.502 nan 8.250 nan 0.000 0.425 279 R N 3.112 123.721 120.500 0.181 0.000 2.216 279 R HA 0.190 4.529 4.340 -0.002 0.000 0.332 279 R C -0.491 176.051 176.300 0.404 0.000 1.056 279 R CA -0.225 56.034 56.100 0.265 0.000 0.901 279 R CB 0.472 30.859 30.300 0.145 0.000 1.039 279 R HN 0.418 nan 8.270 nan 0.000 0.456 280 R N 3.710 124.519 120.500 0.516 0.000 2.854 280 R HA 0.195 4.533 4.340 -0.002 0.000 0.271 280 R C -0.939 175.710 176.300 0.581 0.000 0.994 280 R CA -0.677 55.715 56.100 0.486 0.000 0.945 280 R CB 1.326 31.644 30.300 0.030 0.000 1.194 280 R HN 0.702 nan 8.270 nan 0.000 0.476 281 W N 3.834 125.134 121.300 -0.001 0.000 2.358 281 W HA 0.289 4.947 4.660 -0.002 0.000 0.307 281 W C -1.427 175.108 176.519 0.025 0.000 1.203 281 W CA -0.285 56.831 57.345 -0.381 0.000 1.279 281 W CB 0.358 29.371 29.460 -0.744 0.000 1.264 281 W HN 0.342 nan 8.180 nan 0.000 0.474 282 F N 6.189 125.891 119.950 -0.414 0.000 2.422 282 F HA 0.495 5.020 4.527 -0.003 0.000 0.333 282 F C 0.260 175.948 175.800 -0.186 0.000 1.095 282 F CA -0.627 57.273 58.000 -0.166 0.000 1.038 282 F CB 1.292 40.112 39.000 -0.299 0.000 1.156 282 F HN 0.032 nan 8.300 nan 0.000 0.483 283 I N 4.642 125.381 120.570 0.281 0.000 2.478 283 I HA 0.279 4.447 4.170 -0.002 0.000 0.287 283 I C -1.393 174.969 176.117 0.408 0.000 1.042 283 I CA -0.944 60.517 61.300 0.269 0.000 1.067 283 I CB 2.066 40.208 38.000 0.236 0.000 1.233 283 I HN 0.293 nan 8.210 nan 0.000 0.431 284 L N 6.480 127.909 121.223 0.343 0.000 2.272 284 L HA 0.738 5.077 4.340 -0.002 0.000 0.289 284 L C -0.336 176.645 176.870 0.186 0.000 1.032 284 L CA 0.658 55.668 54.840 0.283 0.000 0.810 284 L CB 1.355 43.560 42.059 0.243 0.000 1.205 284 L HN 0.714 nan 8.230 nan 0.000 0.422 285 T N 2.795 117.484 114.554 0.226 0.000 2.957 285 T HA 0.289 4.637 4.350 -0.002 0.000 0.336 285 T C -0.839 173.976 174.700 0.191 0.000 1.462 285 T CA -0.308 61.893 62.100 0.168 0.000 1.073 285 T CB 0.807 69.761 68.868 0.143 0.000 1.319 285 T HN 0.704 nan 8.240 nan 0.000 0.485 286 D N 2.967 123.437 120.400 0.116 0.000 2.723 286 D HA -0.147 4.492 4.640 -0.002 0.000 0.236 286 D C 0.346 176.690 176.300 0.074 0.000 1.138 286 D CA 1.556 55.616 54.000 0.099 0.000 0.676 286 D CB -1.170 39.712 40.800 0.137 0.000 1.069 286 D HN 0.768 nan 8.370 nan 0.000 0.430 287 N N -1.880 116.849 118.700 0.049 0.000 2.708 287 N HA -0.238 4.501 4.740 -0.002 0.000 0.249 287 N C -0.609 174.895 175.510 -0.010 0.000 1.097 287 N CA 1.381 54.442 53.050 0.018 0.000 0.710 287 N CB -1.746 36.745 38.487 0.007 0.000 1.032 287 N HN 0.455 nan 8.380 nan 0.000 0.551 288 C N 0.308 119.605 119.300 -0.005 0.000 2.783 288 C HA 0.613 5.072 4.460 -0.002 0.000 0.312 288 C C -0.119 174.786 174.990 -0.143 0.000 1.182 288 C CA -1.044 57.879 59.018 -0.157 0.000 1.432 288 C CB 1.843 29.417 27.740 -0.278 0.000 1.933 288 C HN 0.356 nan 8.230 nan 0.000 0.473 289 L N 3.713 124.793 121.223 -0.237 0.000 2.305 289 L HA 0.639 4.978 4.340 -0.002 0.000 0.284 289 L C -1.218 175.497 176.870 -0.258 0.000 1.013 289 L CA 0.096 54.900 54.840 -0.060 0.000 0.819 289 L CB 0.290 42.379 42.059 0.050 0.000 1.227 289 L HN 0.648 nan 8.230 nan 0.000 0.417 290 Y N 4.595 124.917 120.300 0.037 0.000 2.487 290 Y HA 0.616 5.165 4.550 -0.001 0.000 0.337 290 Y C -0.586 175.169 175.900 -0.241 0.000 1.076 290 Y CA -0.362 57.639 58.100 -0.164 0.000 1.115 290 Y CB 1.692 40.102 38.460 -0.083 0.000 1.235 290 Y HN 0.589 nan 8.280 nan 0.000 0.468 291 Y N -0.487 119.514 120.300 -0.498 0.000 2.553 291 Y HA 0.868 5.416 4.550 -0.003 0.000 0.347 291 Y C -2.171 173.386 175.900 -0.571 0.000 1.019 291 Y CA -2.345 55.355 58.100 -0.666 0.000 1.032 291 Y CB 1.330 38.927 38.460 -1.438 0.000 1.284 291 Y HN 0.379 nan 8.280 nan 0.000 0.466 292 F N 0.437 120.414 119.950 0.046 0.000 2.629 292 F HA 0.438 4.964 4.527 -0.001 0.000 0.316 292 F C 1.152 177.036 175.800 0.139 0.000 1.081 292 F CA -1.121 56.925 58.000 0.076 0.000 0.954 292 F CB 2.256 41.337 39.000 0.134 0.000 1.337 292 F HN 0.754 nan 8.300 nan 0.000 0.474 293 E N 0.323 120.662 120.200 0.231 0.000 2.046 293 E HA -0.047 4.301 4.350 -0.002 0.000 0.190 293 E C -0.688 175.847 176.600 -0.108 0.000 0.982 293 E CA 1.177 57.568 56.400 -0.015 0.000 0.800 293 E CB 0.219 29.760 29.700 -0.266 0.000 0.756 293 E HN 0.570 nan 8.360 nan 0.000 0.449 294 Y N -1.117 119.351 120.300 0.281 0.000 2.524 294 Y HA 0.097 4.646 4.550 -0.001 0.000 0.344 294 Y C 1.503 177.311 175.900 -0.153 0.000 1.012 294 Y CA -0.406 57.789 58.100 0.159 0.000 1.068 294 Y CB 1.697 40.213 38.460 0.093 0.000 1.249 294 Y HN -0.101 nan 8.280 nan 0.000 0.468 295 T N -4.277 110.091 114.554 -0.309 0.000 2.929 295 T HA -0.155 4.193 4.350 -0.002 0.000 0.271 295 T C 1.140 175.503 174.700 -0.561 0.000 1.085 295 T CA 1.782 63.248 62.100 -1.056 0.000 1.125 295 T CB -0.588 67.463 68.868 -1.362 0.000 0.874 295 T HN 0.806 nan 8.240 nan 0.000 0.494 296 T N -1.802 112.602 114.554 -0.251 0.000 3.069 296 T HA 0.218 4.567 4.350 -0.002 0.000 0.252 296 T C 0.043 174.687 174.700 -0.094 0.000 1.053 296 T CA -0.585 61.413 62.100 -0.170 0.000 0.964 296 T CB -0.114 68.686 68.868 -0.113 0.000 1.005 296 T HN 0.161 nan 8.240 nan 0.000 0.532 297 D N 2.307 122.690 120.400 -0.027 0.000 2.425 297 D HA 0.177 4.816 4.640 -0.002 0.000 0.247 297 D C 1.056 177.413 176.300 0.095 0.000 1.147 297 D CA 0.009 54.086 54.000 0.129 0.000 0.879 297 D CB 1.286 42.291 40.800 0.342 0.000 1.179 297 D HN 0.251 nan 8.370 nan 0.000 0.456 298 K N 1.418 121.883 120.400 0.109 0.000 2.103 298 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 298 K C 0.280 177.007 176.600 0.213 0.000 1.052 298 K CA 0.660 57.004 56.287 0.095 0.000 0.945 298 K CB 0.264 32.795 32.500 0.052 0.000 0.722 298 K HN 0.390 nan 8.250 nan 0.000 0.443 299 E N 1.417 121.751 120.200 0.224 0.000 2.179 299 E HA 0.241 4.590 4.350 -0.002 0.000 0.275 299 E C -2.461 174.172 176.600 0.055 0.000 0.945 299 E CA -2.812 53.674 56.400 0.143 0.000 0.792 299 E CB 1.190 30.918 29.700 0.048 0.000 1.125 299 E HN 0.029 nan 8.360 nan 0.000 0.397 300 P HA 0.205 nan 4.420 nan 0.000 0.275 300 P C 0.401 177.357 177.300 -0.572 0.000 1.227 300 P CA -0.216 62.287 63.100 -0.994 0.000 0.781 300 P CB 1.328 32.523 31.700 -0.841 0.000 0.906 301 R N 1.796 121.911 120.500 -0.642 0.000 2.148 301 R HA 0.097 4.436 4.340 -0.002 0.000 0.223 301 R C 0.790 176.670 176.300 -0.701 0.000 1.088 301 R CA 1.106 56.916 56.100 -0.483 0.000 0.985 301 R CB -0.163 29.968 30.300 -0.281 0.000 0.880 301 R HN 0.710 nan 8.270 nan 0.000 0.451 302 G N -0.117 107.955 108.800 -1.214 0.000 2.667 302 G HA2 0.573 4.531 3.960 -0.002 0.000 0.298 302 G HA3 0.573 4.531 3.960 -0.002 0.000 0.298 302 G C -1.422 173.064 174.900 -0.690 0.000 1.377 302 G CA -0.692 43.784 45.100 -1.040 0.000 0.964 302 G HN 0.080 nan 8.290 nan 0.000 0.493 303 I N 1.416 121.745 120.570 -0.402 0.000 2.478 303 I HA 0.403 4.572 4.170 -0.002 0.000 0.287 303 I C -0.796 175.118 176.117 -0.339 0.000 1.042 303 I CA -0.601 60.459 61.300 -0.400 0.000 1.067 303 I CB 2.257 40.103 38.000 -0.257 0.000 1.233 303 I HN 0.246 nan 8.210 nan 0.000 0.431 304 I N 7.813 128.141 120.570 -0.405 0.000 2.537 304 I HA 0.316 4.485 4.170 -0.002 0.000 0.276 304 I C -2.436 173.518 176.117 -0.271 0.000 1.063 304 I CA -1.822 59.284 61.300 -0.323 0.000 1.144 304 I CB 1.156 38.889 38.000 -0.445 0.000 1.252 304 I HN 0.206 nan 8.210 nan 0.000 0.480 305 P HA 0.096 nan 4.420 nan 0.000 0.265 305 P C 0.595 177.836 177.300 -0.098 0.000 1.193 305 P CA 0.078 63.091 63.100 -0.144 0.000 0.765 305 P CB 0.829 32.473 31.700 -0.094 0.000 0.823 306 L N 1.136 122.314 121.223 -0.076 0.000 2.529 306 L HA 0.071 4.410 4.340 -0.002 0.000 0.223 306 L C 0.890 177.736 176.870 -0.039 0.000 1.113 306 L CA 0.315 55.126 54.840 -0.048 0.000 0.861 306 L CB -0.453 41.588 42.059 -0.030 0.000 1.012 306 L HN 0.397 nan 8.230 nan 0.000 0.461 307 E N 1.868 122.046 120.200 -0.037 0.000 2.558 307 E HA -0.104 4.245 4.350 -0.002 0.000 0.255 307 E C 0.136 176.715 176.600 -0.035 0.000 0.968 307 E CA 0.060 56.441 56.400 -0.031 0.000 0.939 307 E CB 0.087 29.772 29.700 -0.025 0.000 0.921 307 E HN 0.239 nan 8.360 nan 0.000 0.477 308 N N 0.781 119.457 118.700 -0.040 0.000 2.900 308 N HA -0.211 4.528 4.740 -0.002 0.000 0.240 308 N C -0.580 174.881 175.510 -0.081 0.000 0.953 308 N CA 0.956 53.975 53.050 -0.052 0.000 0.950 308 N CB -1.141 37.324 38.487 -0.037 0.000 1.102 308 N HN 0.401 nan 8.380 nan 0.000 0.593 309 L N 0.604 121.778 121.223 -0.080 0.000 2.343 309 L HA 0.481 4.820 4.340 -0.002 0.000 0.275 309 L C 0.695 177.470 176.870 -0.159 0.000 1.056 309 L CA -0.252 54.519 54.840 -0.115 0.000 0.804 309 L CB 1.729 43.761 42.059 -0.045 0.000 1.203 309 L HN -0.078 nan 8.230 nan 0.000 0.440 310 S N 1.713 117.228 115.700 -0.307 0.000 2.715 310 S HA 0.677 5.146 4.470 -0.002 0.000 0.307 310 S C -0.816 173.752 174.600 -0.054 0.000 1.119 310 S CA -0.559 57.489 58.200 -0.253 0.000 0.937 310 S CB 2.555 65.506 63.200 -0.414 0.000 1.150 310 S HN 0.491 nan 8.310 nan 0.000 0.521 311 I N 1.615 122.271 120.570 0.144 0.000 2.545 311 I HA 0.635 4.803 4.170 -0.002 0.000 0.292 311 I C -1.203 175.113 176.117 0.331 0.000 1.040 311 I CA -0.754 60.709 61.300 0.271 0.000 1.068 311 I CB 1.249 39.307 38.000 0.097 0.000 1.251 311 I HN 0.772 nan 8.210 nan 0.000 0.424 312 R N 4.706 125.399 120.500 0.322 0.000 2.725 312 R HA 0.554 4.893 4.340 -0.002 0.000 0.277 312 R C -1.346 175.049 176.300 0.159 0.000 0.987 312 R CA -0.925 55.280 56.100 0.175 0.000 0.901 312 R CB 1.522 31.833 30.300 0.017 0.000 1.207 312 R HN 0.463 nan 8.270 nan 0.000 0.463 313 E N 1.233 121.501 120.200 0.114 0.000 2.383 313 E HA 0.297 4.646 4.350 -0.002 0.000 0.264 313 E C -0.272 176.368 176.600 0.068 0.000 1.050 313 E CA -0.510 55.960 56.400 0.117 0.000 0.896 313 E CB 1.645 31.396 29.700 0.084 0.000 0.982 313 E HN 0.463 nan 8.360 nan 0.000 0.424 314 V N -0.792 119.164 119.914 0.070 0.000 3.087 314 V HA 0.443 4.562 4.120 -0.002 0.000 0.306 314 V C -1.114 175.000 176.094 0.035 0.000 1.187 314 V CA -1.170 61.150 62.300 0.033 0.000 0.999 314 V CB 2.310 34.146 31.823 0.021 0.000 1.049 314 V HN 0.465 nan 8.190 nan 0.000 0.431 315 D N 1.853 122.266 120.400 0.021 0.000 2.175 315 D HA 0.596 5.235 4.640 -0.002 0.000 0.248 315 D C -1.203 175.112 176.300 0.025 0.000 1.047 315 D CA 0.300 54.311 54.000 0.018 0.000 0.883 315 D CB 2.471 43.278 40.800 0.010 0.000 1.180 315 D HN 0.941 nan 8.370 nan 0.000 0.438 316 D N 0.335 120.750 120.400 0.024 0.000 2.780 316 D HA 0.276 4.914 4.640 -0.002 0.000 0.242 316 D C -1.605 174.707 176.300 0.021 0.000 1.135 316 D CA -1.551 52.478 54.000 0.049 0.000 0.859 316 D CB 2.077 42.931 40.800 0.090 0.000 1.530 316 D HN -0.037 nan 8.370 nan 0.000 0.493 317 P HA -0.003 nan 4.420 nan 0.000 0.223 317 P C 0.729 178.029 177.300 -0.000 0.000 1.151 317 P CA 0.728 63.838 63.100 0.016 0.000 0.787 317 P CB 0.472 32.188 31.700 0.027 0.000 0.788 318 R N -1.178 119.323 120.500 0.002 0.000 2.191 318 R HA 0.190 4.529 4.340 -0.002 0.000 0.196 318 R C 0.493 176.683 176.300 -0.184 0.000 0.991 318 R CA 0.304 56.375 56.100 -0.049 0.000 1.075 318 R CB 0.332 30.649 30.300 0.027 0.000 1.040 318 R HN 0.038 nan 8.270 nan 0.000 0.526 319 K N 1.551 121.778 120.400 -0.289 0.000 2.259 319 K HA 0.422 4.741 4.320 -0.002 0.000 0.249 319 K C -2.550 173.879 176.600 -0.285 0.000 0.942 319 K CA -2.218 53.794 56.287 -0.458 0.000 0.816 319 K CB 2.009 33.879 32.500 -1.050 0.000 1.155 319 K HN -0.089 nan 8.250 nan 0.000 0.428 320 P HA 0.230 nan 4.420 nan 0.000 0.278 320 P C -0.704 176.527 177.300 -0.115 0.000 1.266 320 P CA -0.351 62.670 63.100 -0.132 0.000 0.807 320 P CB 0.360 32.003 31.700 -0.096 0.000 1.094 321 N N -2.293 116.380 118.700 -0.045 0.000 2.727 321 N HA -0.119 4.620 4.740 -0.002 0.000 0.251 321 N C -0.593 174.930 175.510 0.021 0.000 1.040 321 N CA 0.552 53.608 53.050 0.009 0.000 0.712 321 N CB -2.305 36.195 38.487 0.022 0.000 0.912 321 N HN 0.390 nan 8.380 nan 0.000 0.545 322 C N 0.877 120.185 119.300 0.013 0.000 2.364 322 C HA 0.848 5.307 4.460 -0.002 0.000 0.356 322 C C 0.718 175.779 174.990 0.117 0.000 1.201 322 C CA -0.707 58.304 59.018 -0.013 0.000 2.227 322 C CB 0.195 27.934 27.740 -0.002 0.000 2.387 322 C HN 0.445 nan 8.230 nan 0.000 0.546 323 F N -0.421 119.544 119.950 0.026 0.000 2.650 323 F HA 0.813 5.339 4.527 -0.003 0.000 0.320 323 F C -0.706 175.125 175.800 0.050 0.000 1.091 323 F CA -1.107 56.913 58.000 0.033 0.000 0.962 323 F CB 1.027 40.045 39.000 0.032 0.000 1.363 323 F HN 0.434 nan 8.300 nan 0.000 0.482 324 E N 1.454 121.834 120.200 0.300 0.000 2.248 324 E HA 0.536 4.884 4.350 -0.002 0.000 0.267 324 E C -1.512 175.331 176.600 0.404 0.000 0.877 324 E CA -0.912 55.625 56.400 0.229 0.000 0.759 324 E CB 2.789 32.557 29.700 0.113 0.000 1.182 324 E HN 0.587 nan 8.360 nan 0.000 0.418 325 L N 4.128 125.572 121.223 0.368 0.000 2.292 325 L HA 0.509 4.848 4.340 -0.002 0.000 0.284 325 L C -0.515 176.597 176.870 0.403 0.000 1.065 325 L CA -0.549 54.505 54.840 0.356 0.000 0.806 325 L CB -0.013 42.204 42.059 0.264 0.000 1.175 325 L HN 0.602 nan 8.230 nan 0.000 0.431 326 Y N 1.034 121.407 120.300 0.121 0.000 2.689 326 Y HA 0.658 5.205 4.550 -0.005 0.000 0.333 326 Y C -1.217 174.726 175.900 0.072 0.000 1.208 326 Y CA -1.399 56.756 58.100 0.093 0.000 1.055 326 Y CB 1.196 39.699 38.460 0.070 0.000 1.304 326 Y HN 0.247 nan 8.280 nan 0.000 0.455 327 I N 3.394 123.965 120.570 0.001 0.000 2.312 327 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 327 I C -2.437 173.644 176.117 -0.060 0.000 1.008 327 I CA -2.188 59.047 61.300 -0.109 0.000 1.226 327 I CB 1.465 39.467 38.000 0.003 0.000 1.371 327 I HN 0.363 nan 8.210 nan 0.000 0.468 328 P HA 0.043 nan 4.420 nan 0.000 0.266 328 P C -0.310 177.035 177.300 0.074 0.000 1.195 328 P CA 0.151 63.264 63.100 0.021 0.000 0.768 328 P CB 0.245 31.910 31.700 -0.058 0.000 0.838 329 N N -0.837 117.935 118.700 0.120 0.000 2.714 329 N HA -0.219 4.520 4.740 -0.002 0.000 0.250 329 N C -0.044 175.502 175.510 0.060 0.000 1.117 329 N CA 0.626 53.720 53.050 0.074 0.000 0.719 329 N CB -2.150 36.364 38.487 0.046 0.000 1.081 329 N HN 0.493 nan 8.380 nan 0.000 0.557 330 N N 1.466 120.214 118.700 0.080 0.000 2.411 330 N HA -0.020 4.719 4.740 -0.002 0.000 0.265 330 N C 0.636 176.172 175.510 0.043 0.000 1.266 330 N CA 0.543 53.629 53.050 0.061 0.000 0.889 330 N CB 0.419 38.957 38.487 0.085 0.000 1.069 330 N HN 0.220 nan 8.380 nan 0.000 0.476 331 K N 2.406 122.823 120.400 0.029 0.000 2.627 331 K HA 0.167 4.486 4.320 -0.002 0.000 0.212 331 K C 0.693 177.302 176.600 0.016 0.000 1.041 331 K CA 0.289 56.588 56.287 0.020 0.000 1.205 331 K CB -0.017 32.492 32.500 0.015 0.000 0.936 331 K HN 0.789 nan 8.250 nan 0.000 0.489 332 G N 1.104 109.915 108.800 0.020 0.000 2.163 332 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.213 332 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.213 332 G C -0.212 174.695 174.900 0.012 0.000 0.991 332 G CA -0.510 44.598 45.100 0.013 0.000 0.653 332 G HN 0.364 nan 8.290 nan 0.000 0.518 333 Q N 0.080 119.891 119.800 0.019 0.000 2.327 333 Q HA 0.610 4.949 4.340 -0.002 0.000 0.254 333 Q C 0.733 176.749 176.000 0.026 0.000 0.952 333 Q CA -0.286 55.528 55.803 0.019 0.000 0.884 333 Q CB 1.254 30.003 28.738 0.019 0.000 1.224 333 Q HN 0.448 nan 8.270 nan 0.000 0.422 334 L N 2.259 123.497 121.223 0.025 0.000 2.439 334 L HA 0.225 4.564 4.340 -0.002 0.000 0.269 334 L C 0.269 177.176 176.870 0.062 0.000 1.179 334 L CA -0.355 54.508 54.840 0.039 0.000 0.828 334 L CB 0.236 42.314 42.059 0.032 0.000 1.106 334 L HN 0.495 nan 8.230 nan 0.000 0.467 335 I N 2.542 123.173 120.570 0.101 0.000 2.618 335 I HA -0.010 4.159 4.170 -0.002 0.000 0.284 335 I C 0.534 176.723 176.117 0.121 0.000 1.146 335 I CA -0.008 61.372 61.300 0.133 0.000 1.425 335 I CB 0.226 38.376 38.000 0.251 0.000 1.383 335 I HN 0.501 nan 8.210 nan 0.000 0.562 336 K N 6.255 126.698 120.400 0.072 0.000 2.436 336 K HA 0.477 4.796 4.320 -0.002 0.000 0.282 336 K C -0.288 176.337 176.600 0.043 0.000 1.044 336 K CA -0.061 56.254 56.287 0.046 0.000 1.028 336 K CB 0.493 33.003 32.500 0.017 0.000 0.919 336 K HN 0.738 nan 8.250 nan 0.000 0.474 337 A N 2.551 125.400 122.820 0.048 0.000 2.586 337 A HA 0.506 4.825 4.320 -0.002 0.000 0.291 337 A C -1.307 176.287 177.584 0.017 0.000 1.062 337 A CA -0.886 51.164 52.037 0.022 0.000 0.666 337 A CB 0.962 20.016 19.000 0.090 0.000 1.281 337 A HN 0.736 nan 8.150 nan 0.000 0.421 338 C N 0.852 120.133 119.300 -0.031 0.000 2.562 338 C HA 0.984 5.442 4.460 -0.002 0.000 0.332 338 C C -0.191 174.767 174.990 -0.053 0.000 1.201 338 C CA -0.730 58.266 59.018 -0.035 0.000 1.803 338 C CB 1.698 29.400 27.740 -0.062 0.000 2.328 338 C HN 0.869 nan 8.230 nan 0.000 0.500 339 K N 0.792 121.170 120.400 -0.036 0.000 2.543 339 K HA 0.426 4.745 4.320 -0.002 0.000 0.255 339 K C -1.536 175.041 176.600 -0.039 0.000 0.934 339 K CA -0.011 56.252 56.287 -0.040 0.000 0.810 339 K CB 2.164 34.707 32.500 0.071 0.000 1.315 339 K HN 0.801 nan 8.250 nan 0.000 0.433 340 T N 3.218 117.732 114.554 -0.065 0.000 2.767 340 T HA 0.302 4.651 4.350 -0.002 0.000 0.284 340 T C -0.276 174.420 174.700 -0.006 0.000 0.973 340 T CA -0.697 61.379 62.100 -0.041 0.000 0.996 340 T CB 1.220 70.049 68.868 -0.066 0.000 0.927 340 T HN 0.337 nan 8.240 nan 0.000 0.456 341 E N 1.276 121.479 120.200 0.005 0.000 2.312 341 E HA 0.399 4.747 4.350 -0.002 0.000 0.259 341 E C 1.416 178.027 176.600 0.018 0.000 1.122 341 E CA -0.454 55.956 56.400 0.017 0.000 0.922 341 E CB 0.820 30.528 29.700 0.015 0.000 1.109 341 E HN 0.633 nan 8.360 nan 0.000 0.442 342 A N 1.374 124.207 122.820 0.023 0.000 1.927 342 A HA -0.214 4.104 4.320 -0.002 0.000 0.220 342 A C 1.148 178.746 177.584 0.023 0.000 1.185 342 A CA 1.894 53.947 52.037 0.026 0.000 0.639 342 A CB -0.309 18.707 19.000 0.027 0.000 0.820 342 A HN 0.434 nan 8.150 nan 0.000 0.451 343 D N -1.408 119.003 120.400 0.018 0.000 2.325 343 D HA 0.324 4.963 4.640 -0.002 0.000 0.234 343 D C 1.303 177.611 176.300 0.013 0.000 1.122 343 D CA 1.017 55.027 54.000 0.016 0.000 0.850 343 D CB -0.114 40.694 40.800 0.013 0.000 0.921 343 D HN 0.653 nan 8.370 nan 0.000 0.513 344 G N 1.143 109.951 108.800 0.012 0.000 2.176 344 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.253 344 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.253 344 G C 0.347 175.248 174.900 0.002 0.000 0.979 344 G CA -0.421 44.683 45.100 0.008 0.000 0.641 344 G HN 0.338 nan 8.290 nan 0.000 0.530 345 R N 0.161 120.663 120.500 0.003 0.000 2.401 345 R HA 0.473 4.812 4.340 -0.002 0.000 0.299 345 R C 0.285 176.582 176.300 -0.004 0.000 1.064 345 R CA -0.326 55.775 56.100 0.001 0.000 1.000 345 R CB 1.421 31.723 30.300 0.004 0.000 0.973 345 R HN 0.088 nan 8.270 nan 0.000 0.438 346 V N 5.365 125.275 119.914 -0.007 0.000 2.408 346 V HA 0.197 4.315 4.120 -0.002 0.000 0.267 346 V C 0.395 176.486 176.094 -0.005 0.000 1.047 346 V CA -0.324 61.969 62.300 -0.012 0.000 0.937 346 V CB 0.783 32.597 31.823 -0.015 0.000 0.999 346 V HN 0.607 nan 8.190 nan 0.000 0.472 347 V N 1.997 121.910 119.914 -0.002 0.000 3.113 347 V HA 0.668 4.787 4.120 -0.002 0.000 0.316 347 V C -0.198 175.905 176.094 0.015 0.000 1.125 347 V CA -1.126 61.178 62.300 0.008 0.000 1.026 347 V CB 1.948 33.779 31.823 0.013 0.000 1.080 347 V HN 0.744 nan 8.190 nan 0.000 0.444 348 E N 1.188 121.401 120.200 0.021 0.000 2.383 348 E HA 0.439 4.788 4.350 -0.002 0.000 0.264 348 E C 0.527 177.163 176.600 0.061 0.000 1.050 348 E CA 0.166 56.587 56.400 0.034 0.000 0.896 348 E CB 1.116 30.833 29.700 0.028 0.000 0.982 348 E HN 1.089 nan 8.360 nan 0.000 0.424 349 G N 1.526 110.386 108.800 0.100 0.000 2.594 349 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.243 349 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.243 349 G C 0.431 175.410 174.900 0.132 0.000 1.229 349 G CA -0.421 44.788 45.100 0.181 0.000 0.843 349 G HN 0.664 nan 8.290 nan 0.000 0.578 350 N N -1.209 117.564 118.700 0.122 0.000 2.204 350 N HA 0.012 4.750 4.740 -0.002 0.000 0.219 350 N C 0.020 175.454 175.510 -0.126 0.000 1.151 350 N CA -0.274 52.761 53.050 -0.024 0.000 0.867 350 N CB 0.038 38.474 38.487 -0.086 0.000 1.043 350 N HN 0.538 nan 8.380 nan 0.000 0.516 351 H N 0.590 119.564 119.070 -0.160 0.000 2.473 351 H HA 0.250 4.805 4.556 -0.002 0.000 0.327 351 H C 0.833 176.053 175.328 -0.180 0.000 1.105 351 H CA -0.395 55.463 56.048 -0.317 0.000 1.280 351 H CB 1.979 31.220 29.762 -0.868 0.000 1.450 351 H HN -0.031 nan 8.280 nan 0.000 0.492 352 M N 2.119 121.679 119.600 -0.067 0.000 2.287 352 M HA 0.001 4.480 4.480 -0.002 0.000 0.266 352 M C 0.657 176.982 176.300 0.041 0.000 1.079 352 M CA 0.780 56.077 55.300 -0.005 0.000 1.146 352 M CB 0.321 32.906 32.600 -0.025 0.000 1.374 352 M HN 0.372 nan 8.290 nan 0.000 0.435 353 V N -3.245 116.667 119.914 -0.002 0.000 3.007 353 V HA 0.465 4.583 4.120 -0.002 0.000 0.311 353 V C -1.782 174.277 176.094 -0.058 0.000 1.120 353 V CA -1.120 61.215 62.300 0.059 0.000 0.980 353 V CB 1.726 33.586 31.823 0.062 0.000 1.033 353 V HN 0.170 nan 8.190 nan 0.000 0.429 354 Y N 1.861 122.203 120.300 0.071 0.000 2.417 354 Y HA 0.637 5.187 4.550 -0.001 0.000 0.336 354 Y C 0.603 176.460 175.900 -0.073 0.000 0.961 354 Y CA -0.325 57.747 58.100 -0.047 0.000 1.215 354 Y CB 1.354 39.723 38.460 -0.151 0.000 1.120 354 Y HN 0.708 nan 8.280 nan 0.000 0.499 355 R N 4.477 124.963 120.500 -0.023 0.000 2.254 355 R HA 0.633 4.971 4.340 -0.002 0.000 0.318 355 R C -1.261 174.962 176.300 -0.129 0.000 1.031 355 R CA -0.163 55.886 56.100 -0.086 0.000 0.905 355 R CB 0.413 30.661 30.300 -0.086 0.000 1.050 355 R HN 0.725 nan 8.270 nan 0.000 0.456 356 I N 1.980 122.365 120.570 -0.308 0.000 2.608 356 I HA 0.223 4.391 4.170 -0.002 0.000 0.295 356 I C -0.526 175.346 176.117 -0.409 0.000 1.049 356 I CA -0.763 60.257 61.300 -0.467 0.000 1.063 356 I CB 2.293 39.616 38.000 -1.128 0.000 1.248 356 I HN 0.507 nan 8.210 nan 0.000 0.424 357 S N 4.222 119.797 115.700 -0.209 0.000 2.478 357 S HA 0.811 5.280 4.470 -0.002 0.000 0.312 357 S C -0.529 173.949 174.600 -0.204 0.000 1.094 357 S CA -0.410 57.633 58.200 -0.261 0.000 1.081 357 S CB 1.270 64.174 63.200 -0.493 0.000 1.007 357 S HN 0.692 nan 8.310 nan 0.000 0.475 358 A N 5.761 128.516 122.820 -0.109 0.000 2.295 358 A HA 0.749 5.068 4.320 -0.002 0.000 0.318 358 A C -1.625 175.964 177.584 0.009 0.000 1.134 358 A CA -1.741 50.292 52.037 -0.006 0.000 0.827 358 A CB 0.345 19.423 19.000 0.129 0.000 1.136 358 A HN 0.677 nan 8.150 nan 0.000 0.493 359 P HA -0.034 nan 4.420 nan 0.000 0.217 359 P C 0.660 177.986 177.300 0.044 0.000 1.150 359 P CA 1.873 65.003 63.100 0.050 0.000 0.832 359 P CB -0.120 31.642 31.700 0.102 0.000 0.787 360 T N -5.343 109.254 114.554 0.072 0.000 2.901 360 T HA 0.305 4.654 4.350 -0.002 0.000 0.293 360 T C 0.945 175.688 174.700 0.070 0.000 1.084 360 T CA -0.733 61.404 62.100 0.060 0.000 1.008 360 T CB 2.095 71.002 68.868 0.065 0.000 1.170 360 T HN -0.129 nan 8.240 nan 0.000 0.509 361 Q N 0.177 120.009 119.800 0.053 0.000 2.096 361 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 361 Q C 1.851 177.891 176.000 0.067 0.000 0.982 361 Q CA 2.065 57.902 55.803 0.057 0.000 0.850 361 Q CB -0.151 28.610 28.738 0.038 0.000 0.901 361 Q HN 0.850 nan 8.270 nan 0.000 0.422 362 E N -0.107 120.129 120.200 0.060 0.000 2.110 362 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 362 E C 2.015 178.662 176.600 0.077 0.000 0.988 362 E CA 0.965 57.397 56.400 0.054 0.000 0.804 362 E CB 0.037 29.762 29.700 0.043 0.000 0.745 362 E HN 0.346 nan 8.360 nan 0.000 0.458 363 E N 0.942 121.215 120.200 0.122 0.000 2.072 363 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 363 E C 1.954 178.736 176.600 0.304 0.000 0.985 363 E CA 0.676 57.201 56.400 0.209 0.000 0.801 363 E CB -0.088 29.766 29.700 0.258 0.000 0.750 363 E HN 0.166 nan 8.360 nan 0.000 0.452 364 K N 0.924 121.468 120.400 0.240 0.000 2.009 364 K HA -0.189 4.130 4.320 -0.002 0.000 0.210 364 K C 1.526 178.214 176.600 0.146 0.000 1.049 364 K CA 1.741 58.184 56.287 0.259 0.000 0.929 364 K CB 0.012 32.640 32.500 0.213 0.000 0.714 364 K HN -0.072 nan 8.250 nan 0.000 0.440 365 D N 0.819 121.272 120.400 0.087 0.000 2.149 365 D HA -0.150 4.488 4.640 -0.002 0.000 0.198 365 D C 1.908 178.204 176.300 -0.007 0.000 0.990 365 D CA 1.045 55.061 54.000 0.027 0.000 0.839 365 D CB -0.060 40.752 40.800 0.020 0.000 0.948 365 D HN 0.327 nan 8.370 nan 0.000 0.460 366 E N -0.566 119.632 120.200 -0.003 0.000 2.107 366 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 366 E C 2.215 178.720 176.600 -0.158 0.000 0.982 366 E CA 0.411 56.755 56.400 -0.093 0.000 0.809 366 E CB -0.248 29.374 29.700 -0.130 0.000 0.756 366 E HN 0.463 nan 8.360 nan 0.000 0.459 367 W N 1.194 122.424 121.300 -0.116 0.000 2.381 367 W HA -0.054 4.605 4.660 -0.001 0.000 0.301 367 W C 2.233 178.554 176.519 -0.330 0.000 1.205 367 W CA 0.527 57.759 57.345 -0.189 0.000 1.285 367 W CB -0.266 29.101 29.460 -0.156 0.000 1.133 367 W HN -0.004 nan 8.180 nan 0.000 0.521 368 I N 0.335 120.807 120.570 -0.163 0.000 2.226 368 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 368 I C 2.208 178.245 176.117 -0.134 0.000 1.100 368 I CA 1.451 62.594 61.300 -0.261 0.000 1.374 368 I CB -0.497 37.365 38.000 -0.230 0.000 1.057 368 I HN -0.053 nan 8.210 nan 0.000 0.413 369 K N 0.313 120.655 120.400 -0.098 0.000 2.057 369 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 369 K C 2.298 178.848 176.600 -0.083 0.000 1.050 369 K CA 1.588 57.828 56.287 -0.078 0.000 0.935 369 K CB -0.222 32.236 32.500 -0.071 0.000 0.715 369 K HN 0.172 nan 8.250 nan 0.000 0.439 370 S N 1.446 117.079 115.700 -0.111 0.000 2.370 370 S HA -0.108 4.361 4.470 -0.002 0.000 0.226 370 S C 2.003 176.570 174.600 -0.055 0.000 1.033 370 S CA 1.136 59.268 58.200 -0.114 0.000 1.011 370 S CB -0.205 62.862 63.200 -0.220 0.000 0.852 370 S HN 0.208 nan 8.310 nan 0.000 0.457 371 I N 1.239 121.791 120.570 -0.031 0.000 2.353 371 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 371 I C 2.562 178.665 176.117 -0.023 0.000 1.119 371 I CA 0.998 62.297 61.300 -0.002 0.000 1.417 371 I CB -0.265 37.729 38.000 -0.009 0.000 1.078 371 I HN 0.317 nan 8.210 nan 0.000 0.421 372 Q N 0.432 120.207 119.800 -0.042 0.000 2.167 372 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 372 Q C 2.393 178.376 176.000 -0.027 0.000 0.970 372 Q CA 1.462 57.246 55.803 -0.033 0.000 0.855 372 Q CB -0.165 28.552 28.738 -0.035 0.000 0.911 372 Q HN 0.551 nan 8.270 nan 0.000 0.438 373 A N 0.724 123.525 122.820 -0.031 0.000 2.014 373 A HA -0.007 4.311 4.320 -0.002 0.000 0.218 373 A C 2.168 179.741 177.584 -0.019 0.000 1.163 373 A CA 1.325 53.346 52.037 -0.027 0.000 0.652 373 A CB -0.423 18.556 19.000 -0.036 0.000 0.808 373 A HN 0.372 nan 8.150 nan 0.000 0.449 374 A N -0.444 122.368 122.820 -0.014 0.000 1.874 374 A HA 0.096 4.414 4.320 -0.002 0.000 0.214 374 A C 2.145 179.724 177.584 -0.007 0.000 1.189 374 A CA 1.585 53.620 52.037 -0.005 0.000 0.615 374 A CB -0.787 18.218 19.000 0.008 0.000 0.830 374 A HN 0.400 nan 8.150 nan 0.000 0.443 375 V N 1.185 121.092 119.914 -0.011 0.000 2.453 375 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 375 V C 2.901 178.985 176.094 -0.017 0.000 1.048 375 V CA 2.149 64.439 62.300 -0.016 0.000 1.049 375 V CB -1.135 30.674 31.823 -0.023 0.000 0.672 375 V HN 0.758 nan 8.190 nan 0.000 0.457 376 S N 0.126 115.816 115.700 -0.016 0.000 2.382 376 S HA -0.057 4.412 4.470 -0.002 0.000 0.228 376 S C 1.021 175.614 174.600 -0.012 0.000 1.027 376 S CA 0.991 59.182 58.200 -0.015 0.000 0.991 376 S CB -0.369 62.822 63.200 -0.014 0.000 0.823 376 S HN 0.335 nan 8.310 nan 0.000 0.469 377 V N 2.626 122.534 119.914 -0.011 0.000 2.235 377 V HA 0.588 4.707 4.120 -0.002 0.000 0.266 377 V C -0.629 175.461 176.094 -0.006 0.000 1.055 377 V CA -0.385 61.910 62.300 -0.008 0.000 0.844 377 V CB 0.352 32.170 31.823 -0.008 0.000 1.097 377 V HN 0.446 nan 8.190 nan 0.000 0.453 378 D N 0.000 120.396 120.400 -0.006 0.000 6.856 378 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 378 D CA 0.000 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