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 1fhw_1_B DATA FIRST_RESID 266 DATA SEQUENCE DREGWLLKLG GRVKTWKRRW FILTDNCLYY FEYTTDKEPR GIIPLENLSI DATA SEQUENCE REVEDPRKPN CFELYNPSHK GQVIKACKTE ADGRVVEGNH VVYRISAPSP DATA SEQUENCE EEKEEWMKSI KASISRDPFY DMLATR 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 266 D HA 0.000 nan 4.640 nan 0.000 0.175 266 D C 0.000 176.220 176.300 -0.134 0.000 2.045 266 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 266 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 267 R N 0.937 121.328 120.500 -0.181 0.000 2.663 267 R HA 0.389 4.724 4.340 -0.008 0.000 0.267 267 R C -1.812 174.293 176.300 -0.326 0.000 1.038 267 R CA -0.403 55.457 56.100 -0.400 0.000 0.886 267 R CB 2.368 32.179 30.300 -0.815 0.000 1.249 267 R HN 0.025 nan 8.270 nan 0.000 0.463 268 E N 1.765 121.766 120.200 -0.331 0.000 2.413 268 E HA 0.750 5.095 4.350 -0.008 0.000 0.277 268 E C -0.995 175.398 176.600 -0.345 0.000 0.958 268 E CA -1.089 55.166 56.400 -0.241 0.000 0.779 268 E CB 2.551 32.108 29.700 -0.237 0.000 1.278 268 E HN 0.793 nan 8.360 nan 0.000 0.456 269 G N 0.399 108.740 108.800 -0.766 0.000 2.321 269 G HA2 0.237 4.193 3.960 -0.008 0.000 0.298 269 G HA3 0.237 4.193 3.960 -0.008 0.000 0.298 269 G C -2.103 172.561 174.900 -0.394 0.000 1.385 269 G CA -1.148 43.598 45.100 -0.591 0.000 0.856 269 G HN 0.411 nan 8.290 nan 0.000 0.584 270 W N -0.061 121.345 121.300 0.176 0.000 2.261 270 W HA 0.718 5.373 4.660 -0.009 0.000 0.323 270 W C 0.489 177.080 176.519 0.120 0.000 1.243 270 W CA -0.291 57.229 57.345 0.292 0.000 1.210 270 W CB 1.093 30.761 29.460 0.346 0.000 1.149 270 W HN 0.383 nan 8.180 nan 0.000 0.562 271 L N 3.017 124.473 121.223 0.388 0.000 2.568 271 L HA 0.506 4.842 4.340 -0.008 0.000 0.257 271 L C -0.771 176.211 176.870 0.187 0.000 1.024 271 L CA -1.266 53.600 54.840 0.044 0.000 0.854 271 L CB 1.599 43.321 42.059 -0.561 0.000 1.460 271 L HN 0.152 nan 8.230 nan 0.000 0.409 272 L N 1.777 123.037 121.223 0.061 0.000 2.317 272 L HA 0.591 4.926 4.340 -0.008 0.000 0.281 272 L C -0.497 176.557 176.870 0.305 0.000 1.024 272 L CA -0.533 54.431 54.840 0.207 0.000 0.810 272 L CB 1.801 43.919 42.059 0.097 0.000 1.240 272 L HN 0.508 nan 8.230 nan 0.000 0.427 273 K N 2.921 123.530 120.400 0.348 0.000 2.378 273 K HA 0.503 4.819 4.320 -0.008 0.000 0.252 273 K C -1.366 175.193 176.600 -0.069 0.000 0.931 273 K CA -0.802 55.574 56.287 0.147 0.000 0.794 273 K CB 2.234 34.785 32.500 0.085 0.000 1.181 273 K HN 0.369 nan 8.250 nan 0.000 0.425 274 L N 3.146 124.070 121.223 -0.499 0.000 2.371 274 L HA 0.436 4.772 4.340 -0.008 0.000 0.272 274 L C 0.416 177.104 176.870 -0.305 0.000 1.124 274 L CA 0.536 54.899 54.840 -0.796 0.000 0.816 274 L CB 1.154 42.551 42.059 -1.103 0.000 1.129 274 L HN 0.809 nan 8.230 nan 0.000 0.448 275 G N 2.521 111.155 108.800 -0.276 0.000 2.606 275 G HA2 0.342 4.297 3.960 -0.008 0.000 0.252 275 G HA3 0.342 4.297 3.960 -0.008 0.000 0.252 275 G C 0.834 175.560 174.900 -0.289 0.000 1.206 275 G CA -0.071 44.937 45.100 -0.154 0.000 0.861 275 G HN 1.014 nan 8.290 nan 0.000 0.561 276 G N -0.438 108.091 108.800 -0.452 0.000 2.446 276 G HA2 0.084 4.039 3.960 -0.008 0.000 0.217 276 G HA3 0.084 4.039 3.960 -0.008 0.000 0.217 276 G C 1.698 176.334 174.900 -0.440 0.000 1.168 276 G CA 2.319 46.935 45.100 -0.806 0.000 0.771 276 G HN 0.965 nan 8.290 nan 0.000 0.551 277 R N -0.564 119.769 120.500 -0.278 0.000 2.006 277 R HA 0.575 4.910 4.340 -0.008 0.000 0.181 277 R C 1.258 177.459 176.300 -0.164 0.000 1.617 277 R CA 0.552 56.535 56.100 -0.195 0.000 1.276 277 R CB -0.545 29.670 30.300 -0.142 0.000 1.107 277 R HN 0.221 nan 8.270 nan 0.000 0.474 278 V N 2.521 122.355 119.914 -0.133 0.000 2.673 278 V HA 0.368 4.483 4.120 -0.008 0.000 0.303 278 V C 1.298 177.306 176.094 -0.143 0.000 1.046 278 V CA 0.472 62.707 62.300 -0.109 0.000 1.126 278 V CB 0.948 32.726 31.823 -0.075 0.000 0.934 278 V HN 0.780 nan 8.190 nan 0.000 0.487 279 K N 3.023 123.347 120.400 -0.126 0.000 2.715 279 K HA 0.394 4.709 4.320 -0.008 0.000 0.248 279 K C 0.426 176.943 176.600 -0.137 0.000 1.276 279 K CA 0.259 56.446 56.287 -0.166 0.000 1.209 279 K CB -0.751 31.691 32.500 -0.097 0.000 1.509 279 K HN 0.946 nan 8.250 nan 0.000 0.261 280 T N -2.497 111.958 114.554 -0.165 0.000 2.841 280 T HA 0.664 5.010 4.350 -0.008 0.000 0.283 280 T C -0.662 173.978 174.700 -0.100 0.000 1.000 280 T CA -0.859 61.212 62.100 -0.049 0.000 0.977 280 T CB 0.708 69.575 68.868 -0.001 0.000 0.979 280 T HN 0.451 nan 8.240 nan 0.000 0.446 281 W N 1.930 123.226 121.300 -0.006 0.000 2.438 281 W HA 0.634 5.293 4.660 -0.002 0.000 0.324 281 W C 0.376 176.902 176.519 0.011 0.000 1.119 281 W CA -0.763 56.580 57.345 -0.002 0.000 1.221 281 W CB 1.192 30.644 29.460 -0.013 0.000 1.253 281 W HN 0.330 nan 8.180 nan 0.000 0.555 282 K N 2.348 122.908 120.400 0.265 0.000 2.371 282 K HA 0.405 4.721 4.320 -0.008 0.000 0.251 282 K C -0.834 175.901 176.600 0.225 0.000 0.934 282 K CA -1.370 55.029 56.287 0.187 0.000 0.798 282 K CB 2.387 34.964 32.500 0.128 0.000 1.204 282 K HN 0.505 nan 8.250 nan 0.000 0.427 283 R N 2.676 123.293 120.500 0.195 0.000 2.254 283 R HA 0.280 4.616 4.340 -0.008 0.000 0.318 283 R C -0.523 176.021 176.300 0.405 0.000 1.031 283 R CA -0.307 55.950 56.100 0.261 0.000 0.905 283 R CB 0.591 30.957 30.300 0.110 0.000 1.050 283 R HN 0.462 nan 8.270 nan 0.000 0.456 284 R N 3.610 124.450 120.500 0.565 0.000 2.808 284 R HA 0.208 4.543 4.340 -0.008 0.000 0.272 284 R C -1.238 175.375 176.300 0.522 0.000 0.995 284 R CA -0.699 55.702 56.100 0.502 0.000 0.917 284 R CB 1.406 31.787 30.300 0.135 0.000 1.217 284 R HN 0.701 nan 8.270 nan 0.000 0.471 285 W N 3.652 124.897 121.300 -0.092 0.000 2.331 285 W HA 0.357 5.013 4.660 -0.008 0.000 0.306 285 W C -1.484 175.033 176.519 -0.004 0.000 1.162 285 W CA -0.354 56.757 57.345 -0.391 0.000 1.232 285 W CB 0.476 29.457 29.460 -0.799 0.000 1.235 285 W HN 0.360 nan 8.180 nan 0.000 0.479 286 F N 6.127 125.860 119.950 -0.363 0.000 2.422 286 F HA 0.503 5.024 4.527 -0.010 0.000 0.333 286 F C 0.246 175.965 175.800 -0.135 0.000 1.095 286 F CA -0.705 57.211 58.000 -0.140 0.000 1.038 286 F CB 1.347 40.170 39.000 -0.295 0.000 1.156 286 F HN 0.025 nan 8.300 nan 0.000 0.483 287 I N 4.448 125.223 120.570 0.341 0.000 2.478 287 I HA 0.255 4.421 4.170 -0.008 0.000 0.287 287 I C -1.381 174.978 176.117 0.403 0.000 1.042 287 I CA -0.900 60.581 61.300 0.301 0.000 1.067 287 I CB 2.018 40.181 38.000 0.271 0.000 1.233 287 I HN 0.303 nan 8.210 nan 0.000 0.431 288 L N 7.246 128.673 121.223 0.339 0.000 2.257 288 L HA 0.686 5.022 4.340 -0.008 0.000 0.290 288 L C -0.559 176.428 176.870 0.194 0.000 1.044 288 L CA 0.832 55.847 54.840 0.292 0.000 0.810 288 L CB 0.970 43.182 42.059 0.254 0.000 1.193 288 L HN 0.644 nan 8.230 nan 0.000 0.425 289 T N 2.309 116.999 114.554 0.226 0.000 2.893 289 T HA 0.439 4.785 4.350 -0.008 0.000 0.337 289 T C -0.058 174.751 174.700 0.181 0.000 1.587 289 T CA -0.134 62.070 62.100 0.173 0.000 1.066 289 T CB 1.396 70.337 68.868 0.123 0.000 1.414 289 T HN 0.820 nan 8.240 nan 0.000 0.488 290 D N 1.077 121.561 120.400 0.140 0.000 2.837 290 D HA -0.258 4.378 4.640 -0.008 0.000 0.230 290 D C 0.492 176.593 176.300 -0.332 0.000 1.152 290 D CA 1.576 55.616 54.000 0.066 0.000 0.736 290 D CB -2.328 38.568 40.800 0.161 0.000 1.084 290 D HN 1.103 nan 8.370 nan 0.000 0.429 291 N N -2.586 115.803 118.700 -0.519 0.000 2.735 291 N HA -0.155 4.581 4.740 -0.008 0.000 0.248 291 N C -0.626 174.724 175.510 -0.267 0.000 1.083 291 N CA 1.240 53.945 53.050 -0.576 0.000 0.703 291 N CB -1.619 36.175 38.487 -1.154 0.000 1.005 291 N HN 1.280 nan 8.380 nan 0.000 0.550 292 C N -0.130 119.097 119.300 -0.123 0.000 2.797 292 C HA 0.656 5.112 4.460 -0.008 0.000 0.306 292 C C -0.321 174.632 174.990 -0.060 0.000 1.207 292 C CA -1.167 57.749 59.018 -0.171 0.000 1.507 292 C CB 1.409 28.943 27.740 -0.344 0.000 2.028 292 C HN 0.389 nan 8.230 nan 0.000 0.475 293 L N 3.682 124.833 121.223 -0.120 0.000 2.277 293 L HA 0.524 4.860 4.340 -0.008 0.000 0.284 293 L C -1.084 175.773 176.870 -0.022 0.000 1.028 293 L CA 0.072 54.957 54.840 0.074 0.000 0.835 293 L CB -0.264 41.854 42.059 0.098 0.000 1.215 293 L HN 0.596 nan 8.230 nan 0.000 0.425 294 Y N 4.864 125.210 120.300 0.077 0.000 2.334 294 Y HA 0.524 5.072 4.550 -0.005 0.000 0.328 294 Y C -0.397 175.388 175.900 -0.191 0.000 1.130 294 Y CA -0.199 57.823 58.100 -0.130 0.000 1.163 294 Y CB 1.107 39.542 38.460 -0.042 0.000 1.207 294 Y HN 0.561 nan 8.280 nan 0.000 0.471 295 Y N 0.205 120.176 120.300 -0.549 0.000 2.477 295 Y HA 0.840 5.384 4.550 -0.010 0.000 0.347 295 Y C -1.946 173.549 175.900 -0.674 0.000 0.981 295 Y CA -2.132 55.529 58.100 -0.733 0.000 1.033 295 Y CB 1.173 38.884 38.460 -1.248 0.000 1.245 295 Y HN 0.330 nan 8.280 nan 0.000 0.455 296 F N 0.631 120.555 119.950 -0.043 0.000 2.603 296 F HA 0.436 4.960 4.527 -0.005 0.000 0.317 296 F C 1.191 177.029 175.800 0.063 0.000 1.066 296 F CA -1.282 56.732 58.000 0.023 0.000 0.941 296 F CB 2.241 41.289 39.000 0.079 0.000 1.291 296 F HN 0.737 nan 8.300 nan 0.000 0.472 297 E N 0.384 120.721 120.200 0.228 0.000 2.112 297 E HA -0.049 4.296 4.350 -0.008 0.000 0.190 297 E C -0.706 175.817 176.600 -0.128 0.000 0.979 297 E CA 1.120 57.529 56.400 0.015 0.000 0.814 297 E CB 0.220 29.859 29.700 -0.101 0.000 0.762 297 E HN 0.575 nan 8.360 nan 0.000 0.460 298 Y N -0.829 119.625 120.300 0.258 0.000 2.524 298 Y HA 0.115 4.661 4.550 -0.007 0.000 0.344 298 Y C 1.491 177.336 175.900 -0.091 0.000 1.012 298 Y CA -0.314 57.888 58.100 0.170 0.000 1.068 298 Y CB 1.757 40.276 38.460 0.099 0.000 1.249 298 Y HN -0.093 nan 8.280 nan 0.000 0.468 299 T N -4.024 110.416 114.554 -0.191 0.000 2.822 299 T HA -0.197 4.149 4.350 -0.008 0.000 0.270 299 T C 1.188 175.522 174.700 -0.610 0.000 1.064 299 T CA 1.981 63.546 62.100 -0.890 0.000 1.131 299 T CB -0.558 67.637 68.868 -1.121 0.000 0.858 299 T HN 0.803 nan 8.240 nan 0.000 0.483 300 T N -1.801 112.584 114.554 -0.283 0.000 3.054 300 T HA 0.214 4.560 4.350 -0.008 0.000 0.255 300 T C -0.061 174.555 174.700 -0.139 0.000 1.035 300 T CA -0.666 61.298 62.100 -0.228 0.000 0.941 300 T CB -0.096 68.678 68.868 -0.156 0.000 1.026 300 T HN 0.169 nan 8.240 nan 0.000 0.533 301 D N 2.340 122.714 120.400 -0.044 0.000 2.472 301 D HA 0.126 4.761 4.640 -0.008 0.000 0.237 301 D C 0.939 177.279 176.300 0.066 0.000 1.141 301 D CA 0.121 54.177 54.000 0.093 0.000 0.875 301 D CB 1.210 42.190 40.800 0.301 0.000 1.192 301 D HN 0.279 nan 8.370 nan 0.000 0.450 302 K N 0.820 121.273 120.400 0.089 0.000 2.361 302 K HA -0.055 4.260 4.320 -0.008 0.000 0.196 302 K C 0.438 177.152 176.600 0.190 0.000 1.039 302 K CA 0.240 56.582 56.287 0.093 0.000 1.001 302 K CB 0.354 32.879 32.500 0.042 0.000 0.795 302 K HN 0.315 nan 8.250 nan 0.000 0.495 303 E N 2.370 122.693 120.200 0.205 0.000 2.113 303 E HA 0.137 4.482 4.350 -0.008 0.000 0.273 303 E C -2.533 174.147 176.600 0.133 0.000 0.924 303 E CA -2.922 53.567 56.400 0.147 0.000 0.764 303 E CB 0.988 30.738 29.700 0.083 0.000 1.104 303 E HN -0.123 nan 8.360 nan 0.000 0.406 304 P HA 0.118 nan 4.420 nan 0.000 0.274 304 P C -0.160 176.878 177.300 -0.436 0.000 1.231 304 P CA -0.321 62.415 63.100 -0.607 0.000 0.790 304 P CB 1.409 32.644 31.700 -0.774 0.000 0.951 305 R N 1.303 121.465 120.500 -0.563 0.000 2.161 305 R HA 0.234 4.569 4.340 -0.008 0.000 0.213 305 R C 0.686 176.605 176.300 -0.636 0.000 1.055 305 R CA 1.111 56.981 56.100 -0.384 0.000 0.996 305 R CB -0.481 29.720 30.300 -0.165 0.000 0.901 305 R HN 0.742 nan 8.270 nan 0.000 0.456 306 G N -0.871 107.158 108.800 -1.284 0.000 2.673 306 G HA2 0.521 4.476 3.960 -0.008 0.000 0.292 306 G HA3 0.521 4.476 3.960 -0.008 0.000 0.292 306 G C -1.628 172.635 174.900 -1.062 0.000 1.450 306 G CA -0.730 43.611 45.100 -1.264 0.000 0.837 306 G HN 0.050 nan 8.290 nan 0.000 0.505 307 I N 0.882 121.118 120.570 -0.557 0.000 2.478 307 I HA 0.407 4.573 4.170 -0.008 0.000 0.287 307 I C -0.845 175.069 176.117 -0.340 0.000 1.042 307 I CA -0.653 60.327 61.300 -0.533 0.000 1.067 307 I CB 2.258 39.960 38.000 -0.496 0.000 1.233 307 I HN 0.242 nan 8.210 nan 0.000 0.431 308 I N 7.968 128.336 120.570 -0.337 0.000 2.390 308 I HA 0.323 4.489 4.170 -0.008 0.000 0.283 308 I C -2.321 173.654 176.117 -0.238 0.000 1.016 308 I CA -1.905 59.237 61.300 -0.263 0.000 1.151 308 I CB 1.566 39.345 38.000 -0.369 0.000 1.293 308 I HN 0.228 nan 8.210 nan 0.000 0.458 309 P HA 0.143 nan 4.420 nan 0.000 0.276 309 P C 0.379 177.611 177.300 -0.114 0.000 1.235 309 P CA -0.113 62.895 63.100 -0.153 0.000 0.772 309 P CB 1.442 33.075 31.700 -0.111 0.000 0.871 310 L N 1.040 122.193 121.223 -0.117 0.000 2.509 310 L HA 0.112 4.447 4.340 -0.008 0.000 0.222 310 L C 1.371 178.203 176.870 -0.063 0.000 1.123 310 L CA 0.194 54.984 54.840 -0.084 0.000 0.856 310 L CB -0.394 41.618 42.059 -0.078 0.000 0.985 310 L HN 0.428 nan 8.230 nan 0.000 0.456 311 E N 1.596 121.758 120.200 -0.063 0.000 2.558 311 E HA -0.160 4.185 4.350 -0.008 0.000 0.255 311 E C 0.259 176.846 176.600 -0.023 0.000 0.968 311 E CA 0.268 56.649 56.400 -0.031 0.000 0.939 311 E CB 0.189 29.878 29.700 -0.019 0.000 0.921 311 E HN 0.215 nan 8.360 nan 0.000 0.477 312 N N 1.904 120.593 118.700 -0.017 0.000 2.909 312 N HA -0.206 4.530 4.740 -0.008 0.000 0.242 312 N C -0.668 174.809 175.510 -0.054 0.000 0.975 312 N CA 0.973 54.011 53.050 -0.021 0.000 0.921 312 N CB -1.275 37.213 38.487 0.001 0.000 1.112 312 N HN 0.392 nan 8.380 nan 0.000 0.581 313 L N 0.025 121.204 121.223 -0.072 0.000 2.416 313 L HA 0.564 4.899 4.340 -0.008 0.000 0.263 313 L C 0.749 177.502 176.870 -0.196 0.000 1.065 313 L CA -0.362 54.398 54.840 -0.133 0.000 0.798 313 L CB 1.379 43.387 42.059 -0.084 0.000 1.267 313 L HN -0.078 nan 8.230 nan 0.000 0.467 314 S N 0.335 115.814 115.700 -0.368 0.000 2.627 314 S HA 0.680 5.145 4.470 -0.008 0.000 0.283 314 S C -1.067 173.411 174.600 -0.203 0.000 1.127 314 S CA -0.528 57.456 58.200 -0.361 0.000 0.863 314 S CB 2.374 65.234 63.200 -0.566 0.000 1.121 314 S HN 0.227 nan 8.310 nan 0.000 0.479 315 I N 2.342 122.926 120.570 0.023 0.000 2.608 315 I HA 0.572 4.738 4.170 -0.008 0.000 0.295 315 I C -0.345 175.926 176.117 0.257 0.000 1.049 315 I CA -0.707 60.697 61.300 0.174 0.000 1.063 315 I CB 2.042 40.051 38.000 0.016 0.000 1.248 315 I HN 0.790 nan 8.210 nan 0.000 0.424 316 R N 3.350 124.035 120.500 0.309 0.000 2.584 316 R HA 0.590 4.925 4.340 -0.008 0.000 0.276 316 R C -1.125 175.287 176.300 0.187 0.000 1.046 316 R CA -0.841 55.385 56.100 0.211 0.000 0.906 316 R CB 2.065 32.467 30.300 0.169 0.000 1.215 316 R HN 0.471 nan 8.270 nan 0.000 0.449 317 E N 1.680 121.961 120.200 0.136 0.000 2.390 317 E HA 0.308 4.653 4.350 -0.008 0.000 0.261 317 E C 0.030 176.694 176.600 0.107 0.000 1.076 317 E CA -0.554 55.934 56.400 0.146 0.000 0.905 317 E CB 1.545 31.306 29.700 0.101 0.000 0.984 317 E HN 0.481 nan 8.360 nan 0.000 0.427 318 V N -1.359 118.620 119.914 0.108 0.000 3.147 318 V HA 0.453 4.568 4.120 -0.008 0.000 0.306 318 V C -0.911 175.220 176.094 0.062 0.000 1.209 318 V CA -1.169 61.171 62.300 0.067 0.000 1.023 318 V CB 2.272 34.130 31.823 0.058 0.000 1.059 318 V HN 0.447 nan 8.190 nan 0.000 0.435 319 E N 1.582 121.809 120.200 0.044 0.000 2.156 319 E HA 0.560 4.906 4.350 -0.008 0.000 0.279 319 E C -1.380 175.250 176.600 0.050 0.000 0.965 319 E CA 0.020 56.444 56.400 0.040 0.000 0.789 319 E CB 2.101 31.817 29.700 0.026 0.000 1.098 319 E HN 0.975 nan 8.360 nan 0.000 0.397 320 D N 2.392 122.825 120.400 0.056 0.000 2.342 320 D HA 0.337 4.973 4.640 -0.008 0.000 0.243 320 D C -1.633 174.698 176.300 0.051 0.000 1.019 320 D CA -1.826 52.225 54.000 0.086 0.000 0.864 320 D CB 1.666 42.555 40.800 0.149 0.000 1.315 320 D HN 0.040 nan 8.370 nan 0.000 0.468 321 P HA 0.036 nan 4.420 nan 0.000 0.217 321 P C 0.812 178.121 177.300 0.016 0.000 1.151 321 P CA 0.909 64.031 63.100 0.038 0.000 0.828 321 P CB 0.374 32.103 31.700 0.049 0.000 0.788 322 R N -1.491 119.020 120.500 0.020 0.000 2.167 322 R HA 0.165 4.500 4.340 -0.008 0.000 0.201 322 R C 0.307 176.510 176.300 -0.163 0.000 1.024 322 R CA 0.401 56.472 56.100 -0.049 0.000 1.053 322 R CB 0.238 30.527 30.300 -0.018 0.000 0.987 322 R HN 0.042 nan 8.270 nan 0.000 0.493 323 K N 1.902 122.157 120.400 -0.243 0.000 2.164 323 K HA 0.376 4.691 4.320 -0.008 0.000 0.258 323 K C -2.363 174.110 176.600 -0.212 0.000 0.951 323 K CA -2.142 53.917 56.287 -0.380 0.000 0.844 323 K CB 1.789 33.767 32.500 -0.872 0.000 1.099 323 K HN -0.030 nan 8.250 nan 0.000 0.435 324 P HA 0.206 nan 4.420 nan 0.000 0.287 324 P C -0.748 176.508 177.300 -0.074 0.000 1.296 324 P CA -0.439 62.606 63.100 -0.091 0.000 0.811 324 P CB 0.386 32.043 31.700 -0.071 0.000 1.211 325 N N -2.438 116.253 118.700 -0.014 0.000 2.699 325 N HA -0.139 4.596 4.740 -0.008 0.000 0.256 325 N C -0.312 175.224 175.510 0.044 0.000 0.993 325 N CA 0.622 53.692 53.050 0.033 0.000 0.759 325 N CB -2.289 36.221 38.487 0.040 0.000 0.906 325 N HN 0.366 nan 8.380 nan 0.000 0.541 326 C N 0.754 120.079 119.300 0.043 0.000 2.351 326 C HA 0.860 5.315 4.460 -0.008 0.000 0.359 326 C C 0.527 175.614 174.990 0.162 0.000 1.193 326 C CA -0.606 58.429 59.018 0.028 0.000 2.270 326 C CB 0.298 28.067 27.740 0.049 0.000 2.369 326 C HN 0.478 nan 8.230 nan 0.000 0.553 327 F N -0.450 119.527 119.950 0.045 0.000 2.668 327 F HA 0.736 5.258 4.527 -0.009 0.000 0.309 327 F C -1.013 174.822 175.800 0.059 0.000 1.117 327 F CA -1.001 57.026 58.000 0.046 0.000 0.951 327 F CB 0.891 39.912 39.000 0.035 0.000 1.323 327 F HN 0.490 nan 8.300 nan 0.000 0.451 328 E N 1.874 122.293 120.200 0.365 0.000 2.312 328 E HA 0.592 4.937 4.350 -0.008 0.000 0.267 328 E C -1.701 175.148 176.600 0.415 0.000 0.894 328 E CA -1.112 55.448 56.400 0.267 0.000 0.773 328 E CB 3.301 33.095 29.700 0.157 0.000 1.241 328 E HN 0.682 nan 8.360 nan 0.000 0.432 329 L N 3.306 124.745 121.223 0.361 0.000 2.322 329 L HA 0.543 4.878 4.340 -0.008 0.000 0.281 329 L C -1.308 175.803 176.870 0.402 0.000 1.014 329 L CA -0.580 54.462 54.840 0.337 0.000 0.815 329 L CB 0.622 42.824 42.059 0.237 0.000 1.247 329 L HN 0.639 nan 8.230 nan 0.000 0.421 330 Y N 0.867 121.246 120.300 0.132 0.000 2.705 330 Y HA 0.536 5.079 4.550 -0.012 0.000 0.332 330 Y C -0.460 175.496 175.900 0.093 0.000 1.221 330 Y CA -1.171 56.995 58.100 0.111 0.000 1.059 330 Y CB 1.272 39.781 38.460 0.082 0.000 1.298 330 Y HN 0.406 nan 8.280 nan 0.000 0.459 331 N N 1.744 120.513 118.700 0.115 0.000 2.462 331 N HA 0.379 5.114 4.740 -0.008 0.000 0.242 331 N C -2.242 173.322 175.510 0.088 0.000 1.010 331 N CA -1.806 51.264 53.050 0.033 0.000 0.939 331 N CB 0.501 39.060 38.487 0.119 0.000 1.127 331 N HN 0.639 nan 8.380 nan 0.000 0.509 332 P HA -0.068 nan 4.420 nan 0.000 0.222 332 P C 1.019 178.343 177.300 0.040 0.000 1.153 332 P CA 1.027 64.161 63.100 0.058 0.000 0.798 332 P CB 0.388 32.057 31.700 -0.052 0.000 0.796 333 S N -0.840 114.863 115.700 0.003 0.000 2.371 333 S HA -0.087 4.379 4.470 -0.008 0.000 0.224 333 S C 0.452 174.859 174.600 -0.322 0.000 1.029 333 S CA 1.053 59.179 58.200 -0.123 0.000 0.978 333 S CB -0.654 62.514 63.200 -0.052 0.000 0.833 333 S HN 0.427 nan 8.310 nan 0.000 0.466 334 H N 0.928 120.024 119.070 0.042 0.000 2.448 334 H HA 0.352 4.906 4.556 -0.003 0.000 0.237 334 H C -0.810 174.553 175.328 0.059 0.000 1.391 334 H CA -0.519 55.554 56.048 0.042 0.000 1.477 334 H CB 0.233 30.013 29.762 0.030 0.000 1.520 334 H HN 0.046 nan 8.280 nan 0.000 0.502 335 K N 0.802 121.280 120.400 0.131 0.000 2.447 335 K HA 0.248 4.563 4.320 -0.008 0.000 0.281 335 K C 0.953 177.609 176.600 0.092 0.000 1.031 335 K CA 0.936 57.297 56.287 0.124 0.000 1.019 335 K CB 0.586 33.141 32.500 0.093 0.000 0.918 335 K HN 0.910 nan 8.250 nan 0.000 0.476 336 G N 1.959 110.808 108.800 0.081 0.000 2.213 336 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.226 336 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.226 336 G C 0.058 174.986 174.900 0.047 0.000 0.992 336 G CA -0.221 44.908 45.100 0.047 0.000 0.632 336 G HN 0.588 nan 8.290 nan 0.000 0.511 337 Q N 0.712 120.557 119.800 0.074 0.000 2.259 337 Q HA 0.568 4.903 4.340 -0.008 0.000 0.249 337 Q C 0.645 176.669 176.000 0.041 0.000 0.914 337 Q CA -0.587 55.247 55.803 0.052 0.000 0.904 337 Q CB 1.416 30.192 28.738 0.063 0.000 1.213 337 Q HN 0.204 nan 8.270 nan 0.000 0.428 338 V N 4.958 124.882 119.914 0.017 0.000 2.694 338 V HA -0.051 4.064 4.120 -0.008 0.000 0.306 338 V C 0.551 176.671 176.094 0.044 0.000 1.054 338 V CA 0.486 62.798 62.300 0.020 0.000 1.161 338 V CB 0.287 32.113 31.823 0.005 0.000 0.916 338 V HN 0.689 nan 8.190 nan 0.000 0.490 339 I N 5.102 125.720 120.570 0.081 0.000 2.496 339 I HA 0.168 4.334 4.170 -0.008 0.000 0.285 339 I C 0.691 176.875 176.117 0.112 0.000 1.080 339 I CA -0.204 61.169 61.300 0.122 0.000 1.404 339 I CB 0.499 38.638 38.000 0.232 0.000 1.403 339 I HN 0.571 nan 8.210 nan 0.000 0.539 340 K N 6.113 126.553 120.400 0.068 0.000 2.378 340 K HA 0.545 4.860 4.320 -0.008 0.000 0.288 340 K C -0.328 176.301 176.600 0.049 0.000 1.057 340 K CA -0.096 56.216 56.287 0.043 0.000 0.971 340 K CB 0.718 33.224 32.500 0.009 0.000 0.975 340 K HN 0.745 nan 8.250 nan 0.000 0.475 341 A N 2.415 125.270 122.820 0.059 0.000 2.564 341 A HA 0.586 4.901 4.320 -0.008 0.000 0.291 341 A C -1.362 176.238 177.584 0.026 0.000 1.102 341 A CA -0.863 51.196 52.037 0.037 0.000 0.660 341 A CB 1.011 20.080 19.000 0.114 0.000 1.283 341 A HN 0.739 nan 8.150 nan 0.000 0.430 342 C N 0.223 119.509 119.300 -0.024 0.000 2.529 342 C HA 0.907 5.362 4.460 -0.008 0.000 0.329 342 C C -0.020 174.941 174.990 -0.047 0.000 1.194 342 C CA -0.720 58.276 59.018 -0.037 0.000 1.779 342 C CB 1.295 28.988 27.740 -0.079 0.000 2.322 342 C HN 0.935 nan 8.230 nan 0.000 0.500 343 K N 0.809 121.195 120.400 -0.024 0.000 2.469 343 K HA 0.717 5.032 4.320 -0.008 0.000 0.254 343 K C -0.782 175.794 176.600 -0.040 0.000 0.939 343 K CA -0.000 56.274 56.287 -0.022 0.000 0.812 343 K CB 2.107 34.650 32.500 0.072 0.000 1.301 343 K HN 0.927 nan 8.250 nan 0.000 0.433 344 T N -0.549 113.969 114.554 -0.060 0.000 2.908 344 T HA 0.470 4.816 4.350 -0.008 0.000 0.290 344 T C -0.474 174.221 174.700 -0.008 0.000 1.034 344 T CA -0.944 61.133 62.100 -0.039 0.000 1.010 344 T CB 1.748 70.580 68.868 -0.059 0.000 1.068 344 T HN 0.394 nan 8.240 nan 0.000 0.481 345 E N 0.654 120.856 120.200 0.004 0.000 2.250 345 E HA 0.539 4.884 4.350 -0.008 0.000 0.265 345 E C 1.406 178.019 176.600 0.022 0.000 1.033 345 E CA -0.633 55.777 56.400 0.017 0.000 0.888 345 E CB 1.298 31.007 29.700 0.016 0.000 1.151 345 E HN 0.822 nan 8.360 nan 0.000 0.412 346 A N 1.545 124.385 122.820 0.032 0.000 1.986 346 A HA -0.234 4.082 4.320 -0.008 0.000 0.220 346 A C 1.255 178.859 177.584 0.034 0.000 1.171 346 A CA 2.274 54.335 52.037 0.041 0.000 0.640 346 A CB -0.562 18.466 19.000 0.046 0.000 0.811 346 A HN 0.587 nan 8.150 nan 0.000 0.451 347 D N -2.566 117.849 120.400 0.025 0.000 2.349 347 D HA 0.284 4.919 4.640 -0.008 0.000 0.224 347 D C 1.187 177.498 176.300 0.017 0.000 1.029 347 D CA 0.969 54.982 54.000 0.021 0.000 0.879 347 D CB -0.559 40.251 40.800 0.017 0.000 0.906 347 D HN 0.848 nan 8.370 nan 0.000 0.528 348 G N 0.514 109.324 108.800 0.015 0.000 2.175 348 G HA2 -0.320 3.636 3.960 -0.008 0.000 0.244 348 G HA3 -0.320 3.636 3.960 -0.008 0.000 0.244 348 G C 0.259 175.161 174.900 0.003 0.000 0.982 348 G CA -0.059 45.047 45.100 0.010 0.000 0.641 348 G HN 0.573 nan 8.290 nan 0.000 0.527 349 R N 0.919 121.422 120.500 0.005 0.000 2.370 349 R HA 0.441 4.777 4.340 -0.008 0.000 0.309 349 R C 0.979 177.278 176.300 -0.002 0.000 1.059 349 R CA 0.298 56.399 56.100 0.002 0.000 0.981 349 R CB 0.518 30.821 30.300 0.005 0.000 0.972 349 R HN 0.655 nan 8.270 nan 0.000 0.437 350 V N 3.495 123.406 119.914 -0.006 0.000 2.649 350 V HA 0.565 4.681 4.120 -0.008 0.000 0.292 350 V C 0.048 176.140 176.094 -0.004 0.000 1.055 350 V CA -0.573 61.721 62.300 -0.011 0.000 1.023 350 V CB 1.296 33.110 31.823 -0.015 0.000 0.992 350 V HN 0.547 nan 8.190 nan 0.000 0.480 351 V N 0.652 120.565 119.914 -0.001 0.000 2.925 351 V HA 0.722 4.837 4.120 -0.008 0.000 0.311 351 V C -0.420 175.682 176.094 0.013 0.000 1.104 351 V CA -0.899 61.405 62.300 0.007 0.000 0.954 351 V CB 1.605 33.435 31.823 0.011 0.000 1.022 351 V HN 1.030 nan 8.190 nan 0.000 0.427 352 E N 2.419 122.628 120.200 0.014 0.000 2.384 352 E HA 0.492 4.837 4.350 -0.008 0.000 0.266 352 E C 0.665 177.292 176.600 0.045 0.000 1.012 352 E CA 1.060 57.474 56.400 0.023 0.000 0.901 352 E CB 0.891 30.599 29.700 0.014 0.000 0.967 352 E HN 1.229 nan 8.360 nan 0.000 0.435 353 G N 2.904 111.750 108.800 0.077 0.000 2.636 353 G HA2 0.043 3.998 3.960 -0.008 0.000 0.246 353 G HA3 0.043 3.998 3.960 -0.008 0.000 0.246 353 G C 0.195 175.154 174.900 0.098 0.000 1.216 353 G CA -0.346 44.837 45.100 0.138 0.000 0.854 353 G HN 0.650 nan 8.290 nan 0.000 0.572 354 N N -1.338 117.418 118.700 0.094 0.000 2.451 354 N HA 0.126 4.862 4.740 -0.008 0.000 0.271 354 N C -0.714 174.720 175.510 -0.127 0.000 1.410 354 N CA -0.353 52.685 53.050 -0.020 0.000 0.884 354 N CB 0.125 38.575 38.487 -0.062 0.000 1.332 354 N HN 0.495 nan 8.380 nan 0.000 0.498 355 H N -1.145 117.808 119.070 -0.196 0.000 2.487 355 H HA 0.220 4.771 4.556 -0.009 0.000 0.333 355 H C 1.494 176.685 175.328 -0.228 0.000 1.114 355 H CA -0.368 55.458 56.048 -0.370 0.000 1.310 355 H CB 1.675 30.842 29.762 -0.992 0.000 1.462 355 H HN -0.007 nan 8.280 nan 0.000 0.516 356 V N 0.895 120.755 119.914 -0.088 0.000 3.263 356 V HA 0.192 4.307 4.120 -0.008 0.000 0.248 356 V C 0.511 176.621 176.094 0.026 0.000 1.145 356 V CA 0.642 62.933 62.300 -0.016 0.000 1.107 356 V CB -0.283 31.524 31.823 -0.027 0.000 0.797 356 V HN 0.442 nan 8.190 nan 0.000 0.467 357 V N -2.981 116.913 119.914 -0.032 0.000 3.087 357 V HA 0.697 4.812 4.120 -0.008 0.000 0.306 357 V C -1.651 174.401 176.094 -0.070 0.000 1.187 357 V CA -1.038 61.285 62.300 0.038 0.000 0.999 357 V CB 1.928 33.774 31.823 0.039 0.000 1.049 357 V HN 0.172 nan 8.190 nan 0.000 0.431 358 Y N 1.831 122.167 120.300 0.059 0.000 2.376 358 Y HA 0.670 5.217 4.550 -0.006 0.000 0.326 358 Y C 0.386 176.235 175.900 -0.086 0.000 0.970 358 Y CA -0.373 57.697 58.100 -0.050 0.000 1.248 358 Y CB 1.714 40.084 38.460 -0.149 0.000 1.117 358 Y HN 0.773 nan 8.280 nan 0.000 0.476 359 R N 4.555 125.039 120.500 -0.027 0.000 2.265 359 R HA 0.687 5.023 4.340 -0.008 0.000 0.319 359 R C -1.166 175.049 176.300 -0.143 0.000 1.006 359 R CA -0.671 55.372 56.100 -0.095 0.000 0.880 359 R CB 0.592 30.826 30.300 -0.110 0.000 1.077 359 R HN 0.770 nan 8.270 nan 0.000 0.454 360 I N 0.094 120.494 120.570 -0.282 0.000 2.828 360 I HA 0.525 4.690 4.170 -0.008 0.000 0.302 360 I C -1.233 174.677 176.117 -0.344 0.000 1.101 360 I CA -0.369 60.742 61.300 -0.315 0.000 1.031 360 I CB 2.588 40.137 38.000 -0.753 0.000 1.231 360 I HN 0.448 nan 8.210 nan 0.000 0.427 361 S N 3.703 119.286 115.700 -0.194 0.000 2.502 361 S HA 0.912 5.377 4.470 -0.008 0.000 0.304 361 S C -0.417 174.055 174.600 -0.214 0.000 1.097 361 S CA -0.151 57.903 58.200 -0.244 0.000 1.045 361 S CB 0.963 63.924 63.200 -0.399 0.000 1.019 361 S HN 1.173 nan 8.310 nan 0.000 0.481 362 A N 5.089 127.839 122.820 -0.118 0.000 2.282 362 A HA 0.732 5.047 4.320 -0.008 0.000 0.319 362 A C -1.980 175.610 177.584 0.009 0.000 1.121 362 A CA -1.715 50.307 52.037 -0.024 0.000 0.836 362 A CB 0.091 19.159 19.000 0.113 0.000 1.146 362 A HN 0.658 nan 8.150 nan 0.000 0.494 363 P HA -0.016 nan 4.420 nan 0.000 0.221 363 P C 0.277 177.608 177.300 0.051 0.000 1.150 363 P CA 1.644 64.779 63.100 0.059 0.000 0.800 363 P CB 0.176 31.943 31.700 0.112 0.000 0.787 364 S N -4.908 110.836 115.700 0.074 0.000 2.625 364 S HA 0.469 4.935 4.470 -0.008 0.000 0.271 364 S C -2.564 172.078 174.600 0.071 0.000 1.161 364 S CA -1.495 56.741 58.200 0.060 0.000 0.820 364 S CB 1.444 64.682 63.200 0.063 0.000 1.137 364 S HN -0.318 nan 8.310 nan 0.000 0.470 365 P HA 0.061 nan 4.420 nan 0.000 0.215 365 P C 1.905 179.244 177.300 0.065 0.000 1.157 365 P CA 2.512 65.646 63.100 0.056 0.000 0.863 365 P CB -0.291 31.432 31.700 0.038 0.000 0.787 366 E N 0.701 120.934 120.200 0.056 0.000 2.085 366 E HA -0.273 4.072 4.350 -0.008 0.000 0.194 366 E C 1.899 178.541 176.600 0.070 0.000 0.994 366 E CA 1.666 58.096 56.400 0.049 0.000 0.801 366 E CB -1.609 28.113 29.700 0.037 0.000 0.743 366 E HN 0.457 nan 8.360 nan 0.000 0.453 367 E N -0.454 119.810 120.200 0.107 0.000 2.150 367 E HA -0.125 4.220 4.350 -0.008 0.000 0.193 367 E C 2.299 179.069 176.600 0.284 0.000 0.985 367 E CA 1.114 57.620 56.400 0.177 0.000 0.814 367 E CB -0.041 29.790 29.700 0.219 0.000 0.752 367 E HN 0.504 nan 8.360 nan 0.000 0.466 368 K N 1.031 121.567 120.400 0.227 0.000 2.057 368 K HA -0.190 4.125 4.320 -0.008 0.000 0.207 368 K C 1.915 178.616 176.600 0.168 0.000 1.049 368 K CA 1.103 57.547 56.287 0.263 0.000 0.931 368 K CB 0.172 32.795 32.500 0.205 0.000 0.714 368 K HN -0.048 nan 8.250 nan 0.000 0.440 369 E N 1.157 121.415 120.200 0.096 0.000 2.058 369 E HA -0.198 4.147 4.350 -0.008 0.000 0.194 369 E C 1.914 178.517 176.600 0.006 0.000 0.997 369 E CA 1.385 57.804 56.400 0.033 0.000 0.801 369 E CB -0.105 29.609 29.700 0.022 0.000 0.746 369 E HN 0.467 nan 8.360 nan 0.000 0.450 370 E N -0.558 119.646 120.200 0.006 0.000 2.110 370 E HA -0.191 4.154 4.350 -0.008 0.000 0.193 370 E C 2.065 178.586 176.600 -0.130 0.000 0.988 370 E CA 0.948 57.296 56.400 -0.087 0.000 0.804 370 E CB -0.253 29.361 29.700 -0.143 0.000 0.745 370 E HN 0.342 nan 8.360 nan 0.000 0.458 371 W N 0.803 122.058 121.300 -0.076 0.000 2.379 371 W HA -0.058 4.598 4.660 -0.007 0.000 0.307 371 W C 2.440 178.810 176.519 -0.248 0.000 1.200 371 W CA 0.731 58.008 57.345 -0.114 0.000 1.297 371 W CB -0.183 29.258 29.460 -0.032 0.000 1.140 371 W HN -0.008 nan 8.180 nan 0.000 0.507 372 M N 0.117 119.634 119.600 -0.138 0.000 2.149 372 M HA -0.233 4.243 4.480 -0.008 0.000 0.261 372 M C 1.857 178.073 176.300 -0.140 0.000 1.064 372 M CA 1.691 56.806 55.300 -0.308 0.000 1.102 372 M CB -0.599 31.799 32.600 -0.336 0.000 1.369 372 M HN -0.024 nan 8.290 nan 0.000 0.408 373 K N -0.186 120.160 120.400 -0.089 0.000 2.025 373 K HA -0.075 4.241 4.320 -0.008 0.000 0.207 373 K C 2.182 178.746 176.600 -0.059 0.000 1.049 373 K CA 1.621 57.868 56.287 -0.067 0.000 0.933 373 K CB -0.192 32.270 32.500 -0.063 0.000 0.714 373 K HN 0.184 nan 8.250 nan 0.000 0.438 374 S N 1.360 117.015 115.700 -0.075 0.000 2.356 374 S HA -0.111 4.354 4.470 -0.008 0.000 0.223 374 S C 2.024 176.619 174.600 -0.008 0.000 1.032 374 S CA 1.164 59.325 58.200 -0.065 0.000 1.005 374 S CB -0.258 62.855 63.200 -0.145 0.000 0.867 374 S HN 0.197 nan 8.310 nan 0.000 0.449 375 I N 1.250 121.828 120.570 0.013 0.000 2.179 375 I HA -0.206 3.959 4.170 -0.008 0.000 0.242 375 I C 2.452 178.570 176.117 0.002 0.000 1.088 375 I CA 1.224 62.541 61.300 0.029 0.000 1.357 375 I CB -0.296 37.716 38.000 0.019 0.000 1.051 375 I HN 0.210 nan 8.210 nan 0.000 0.409 376 K N 0.844 121.230 120.400 -0.024 0.000 2.097 376 K HA -0.136 4.179 4.320 -0.008 0.000 0.206 376 K C 2.262 178.870 176.600 0.014 0.000 1.049 376 K CA 1.446 57.725 56.287 -0.013 0.000 0.933 376 K CB -0.221 32.263 32.500 -0.027 0.000 0.717 376 K HN 0.313 nan 8.250 nan 0.000 0.442 377 A N 0.667 123.494 122.820 0.011 0.000 1.933 377 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 377 A C 2.196 179.824 177.584 0.073 0.000 1.175 377 A CA 1.975 54.029 52.037 0.028 0.000 0.628 377 A CB -0.561 18.441 19.000 0.004 0.000 0.814 377 A HN 0.256 nan 8.150 nan 0.000 0.444 378 S N -0.457 115.291 115.700 0.081 0.000 2.355 378 S HA -0.078 4.387 4.470 -0.008 0.000 0.222 378 S C 1.887 176.583 174.600 0.160 0.000 1.031 378 S CA 1.297 59.585 58.200 0.147 0.000 0.993 378 S CB -0.466 62.781 63.200 0.079 0.000 0.859 378 S HN 0.495 nan 8.310 nan 0.000 0.453 379 I N 2.004 122.622 120.570 0.080 0.000 2.286 379 I HA -0.149 4.016 4.170 -0.008 0.000 0.248 379 I C 2.581 178.763 176.117 0.108 0.000 1.115 379 I CA 1.351 62.692 61.300 0.068 0.000 1.392 379 I CB -0.490 37.520 38.000 0.017 0.000 1.065 379 I HN 0.450 nan 8.210 nan 0.000 0.418 380 S N 1.062 116.826 115.700 0.107 0.000 2.469 380 S HA -0.137 4.329 4.470 -0.008 0.000 0.238 380 S C 1.767 176.491 174.600 0.207 0.000 0.998 380 S CA 0.701 58.972 58.200 0.119 0.000 0.957 380 S CB -0.393 62.861 63.200 0.090 0.000 0.764 380 S HN 0.463 nan 8.310 nan 0.000 0.514 381 R N 0.702 121.372 120.500 0.283 0.000 2.426 381 R HA 0.246 4.581 4.340 -0.008 0.000 0.263 381 R C 0.594 177.178 176.300 0.473 0.000 0.961 381 R CA 0.151 56.534 56.100 0.472 0.000 1.086 381 R CB -0.081 30.422 30.300 0.338 0.000 1.186 381 R HN 0.296 nan 8.270 nan 0.000 0.537 382 D N 1.810 122.390 120.400 0.301 0.000 2.149 382 D HA -0.160 4.475 4.640 -0.008 0.000 0.194 382 D C -0.714 175.662 176.300 0.127 0.000 1.001 382 D CA 1.302 55.440 54.000 0.230 0.000 0.849 382 D CB -0.823 40.039 40.800 0.104 0.000 0.939 382 D HN 0.229 nan 8.370 nan 0.000 0.449 383 P HA -0.129 nan 4.420 nan 0.000 0.220 383 P C 1.361 178.473 177.300 -0.314 0.000 1.148 383 P CA 0.978 63.931 63.100 -0.244 0.000 0.803 383 P CB -0.205 31.234 31.700 -0.435 0.000 0.782 384 F N -1.721 118.209 119.950 -0.034 0.000 2.259 384 F HA -0.039 4.483 4.527 -0.008 0.000 0.298 384 F C 2.455 178.149 175.800 -0.177 0.000 1.088 384 F CA 0.944 58.860 58.000 -0.141 0.000 1.358 384 F CB -1.296 37.557 39.000 -0.245 0.000 1.040 384 F HN -0.162 nan 8.300 nan 0.000 0.505 385 Y N 0.197 120.590 120.300 0.155 0.000 2.395 385 Y HA -0.143 4.403 4.550 -0.006 0.000 0.293 385 Y C 1.960 177.890 175.900 0.050 0.000 1.123 385 Y CA 0.655 58.814 58.100 0.097 0.000 1.227 385 Y CB -0.370 38.140 38.460 0.084 0.000 1.012 385 Y HN -0.026 nan 8.280 nan 0.000 0.552 386 D N -0.048 120.439 120.400 0.146 0.000 2.178 386 D HA -0.198 4.438 4.640 -0.008 0.000 0.202 386 D C 2.134 178.459 176.300 0.041 0.000 0.974 386 D CA 1.083 55.126 54.000 0.071 0.000 0.841 386 D CB -0.355 40.457 40.800 0.020 0.000 0.953 386 D HN 0.373 nan 8.370 nan 0.000 0.478 387 M N 0.340 119.952 119.600 0.019 0.000 2.067 387 M HA -0.162 4.313 4.480 -0.008 0.000 0.260 387 M C 1.939 178.259 176.300 0.034 0.000 1.069 387 M CA 1.342 56.649 55.300 0.011 0.000 1.117 387 M CB -0.124 32.478 32.600 0.003 0.000 1.334 387 M HN -0.050 nan 8.290 nan 0.000 0.407 388 L N 0.428 121.683 121.223 0.054 0.000 2.189 388 L HA -0.168 4.167 4.340 -0.008 0.000 0.214 388 L C 2.406 179.316 176.870 0.065 0.000 1.097 388 L CA 1.057 55.935 54.840 0.063 0.000 0.764 388 L CB -0.894 41.219 42.059 0.091 0.000 0.900 388 L HN 0.459 nan 8.230 nan 0.000 0.436 389 A N -0.655 122.207 122.820 0.069 0.000 2.251 389 A HA -0.009 4.307 4.320 -0.008 0.000 0.209 389 A C 2.196 179.803 177.584 0.037 0.000 1.187 389 A CA 0.933 53.004 52.037 0.057 0.000 0.823 389 A CB -0.588 18.450 19.000 0.063 0.000 0.846 389 A HN 0.490 nan 8.150 nan 0.000 0.486 390 T N -1.884 112.688 114.554 0.030 0.000 2.851 390 T HA 0.058 4.403 4.350 -0.008 0.000 0.262 390 T C 1.162 175.873 174.700 0.019 0.000 1.043 390 T CA 0.848 62.960 62.100 0.020 0.000 1.140 390 T CB -0.112 68.764 68.868 0.013 0.000 0.872 390 T HN 0.515 nan 8.240 nan 0.000 0.446 391 R N 0.000 120.513 120.500 0.022 0.000 2.786 391 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 391 R CA 0.000 56.112 56.100 0.019 0.000 0.921 391 R CB 0.000 30.310 30.300 0.017 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535