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 1fgz_1_A DATA FIRST_RESID 261 DATA SEQUENCE TFFNPDREGW LLKLGGRVKT WKRRWFILTD NCLYYFEYTT DKEPRGIIPL DATA SEQUENCE ENLSIREVLD PRKPNCFELY NPSHKGQVIK ACKTEADGRV VEGNHVVYRI DATA SEQUENCE SAPSPEEKEE WXKSIKASIS RDPFYD 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 261 T HA 0.000 nan 4.350 nan 0.000 0.228 261 T C 0.000 174.451 174.700 -0.415 0.000 1.109 261 T CA 0.000 61.891 62.100 -0.348 0.000 1.349 261 T CB 0.000 68.468 68.868 -0.667 0.000 0.612 262 F N 1.786 121.636 119.950 -0.168 0.000 2.731 262 F HA 0.537 5.066 4.527 0.003 0.000 0.304 262 F C 0.211 175.826 175.800 -0.308 0.000 1.133 262 F CA -1.087 56.747 58.000 -0.276 0.000 1.380 262 F CB -0.579 38.219 39.000 -0.337 0.000 1.079 262 F HN 0.152 nan 8.300 nan 0.000 0.550 263 F N 0.588 120.563 119.950 0.040 0.000 2.412 263 F HA 0.268 4.796 4.527 0.003 0.000 0.348 263 F C 0.878 176.695 175.800 0.029 0.000 1.102 263 F CA -0.805 57.214 58.000 0.032 0.000 1.196 263 F CB 0.186 39.185 39.000 -0.001 0.000 1.144 263 F HN -0.074 nan 8.300 nan 0.000 0.541 264 N N 0.957 119.771 118.700 0.189 0.000 2.681 264 N HA -0.144 4.598 4.740 0.004 0.000 0.259 264 N C -2.605 172.956 175.510 0.085 0.000 1.066 264 N CA 0.056 53.174 53.050 0.113 0.000 0.717 264 N CB -1.356 37.193 38.487 0.104 0.000 0.885 264 N HN 0.286 nan 8.380 nan 0.000 0.547 265 P HA 0.222 nan 4.420 nan 0.000 0.276 265 P C 0.118 177.429 177.300 0.019 0.000 1.244 265 P CA -0.215 62.923 63.100 0.063 0.000 0.801 265 P CB 1.143 32.878 31.700 0.058 0.000 1.006 266 D N -0.017 120.390 120.400 0.011 0.000 2.305 266 D HA 0.038 4.680 4.640 0.004 0.000 0.206 266 D C 0.969 177.188 176.300 -0.135 0.000 0.974 266 D CA 0.957 54.932 54.000 -0.042 0.000 0.871 266 D CB 0.875 41.663 40.800 -0.020 0.000 0.947 266 D HN 0.399 nan 8.370 nan 0.000 0.516 267 R N 0.033 120.435 120.500 -0.164 0.000 2.833 267 R HA 0.135 4.477 4.340 0.004 0.000 0.259 267 R C -1.855 174.274 176.300 -0.286 0.000 1.047 267 R CA -0.379 55.500 56.100 -0.368 0.000 0.916 267 R CB 1.374 31.208 30.300 -0.776 0.000 1.259 267 R HN -0.204 nan 8.270 nan 0.000 0.482 268 E N 1.015 121.023 120.200 -0.321 0.000 2.314 268 E HA 0.691 5.043 4.350 0.004 0.000 0.272 268 E C -1.002 175.297 176.600 -0.503 0.000 0.884 268 E CA -0.969 55.229 56.400 -0.337 0.000 0.753 268 E CB 2.517 32.108 29.700 -0.182 0.000 1.213 268 E HN 0.823 nan 8.360 nan 0.000 0.432 269 G N 1.153 109.400 108.800 -0.921 0.000 2.340 269 G HA2 0.199 4.161 3.960 0.004 0.000 0.298 269 G HA3 0.199 4.161 3.960 0.004 0.000 0.298 269 G C -1.993 172.676 174.900 -0.386 0.000 1.498 269 G CA -1.113 43.599 45.100 -0.648 0.000 0.847 269 G HN 0.367 nan 8.290 nan 0.000 0.594 270 W N 0.003 121.384 121.300 0.135 0.000 2.238 270 W HA 0.675 5.337 4.660 0.003 0.000 0.321 270 W C 0.492 177.060 176.519 0.080 0.000 1.293 270 W CA -0.302 57.200 57.345 0.260 0.000 1.204 270 W CB 0.965 30.624 29.460 0.331 0.000 1.167 270 W HN 0.331 nan 8.180 nan 0.000 0.553 271 L N 3.427 124.852 121.223 0.336 0.000 2.465 271 L HA 0.477 4.820 4.340 0.004 0.000 0.257 271 L C -0.759 176.177 176.870 0.110 0.000 0.988 271 L CA -1.183 53.630 54.840 -0.045 0.000 0.827 271 L CB 1.772 43.406 42.059 -0.707 0.000 1.397 271 L HN 0.181 nan 8.230 nan 0.000 0.410 272 L N 2.400 123.630 121.223 0.011 0.000 2.295 272 L HA 0.530 4.872 4.340 0.004 0.000 0.285 272 L C -0.455 176.577 176.870 0.270 0.000 1.035 272 L CA -0.629 54.312 54.840 0.169 0.000 0.806 272 L CB 1.656 43.761 42.059 0.076 0.000 1.214 272 L HN 0.566 nan 8.230 nan 0.000 0.426 273 K N 2.959 123.527 120.400 0.281 0.000 2.270 273 K HA 0.596 4.919 4.320 0.004 0.000 0.255 273 K C -1.135 175.404 176.600 -0.103 0.000 0.936 273 K CA -0.912 55.436 56.287 0.102 0.000 0.809 273 K CB 2.378 34.877 32.500 -0.002 0.000 1.131 273 K HN 0.260 nan 8.250 nan 0.000 0.427 274 L N 2.921 123.809 121.223 -0.558 0.000 2.319 274 L HA 0.382 4.724 4.340 0.004 0.000 0.280 274 L C 0.348 177.007 176.870 -0.352 0.000 1.099 274 L CA 0.624 54.879 54.840 -0.974 0.000 0.828 274 L CB 0.893 42.121 42.059 -1.385 0.000 1.150 274 L HN 0.911 nan 8.230 nan 0.000 0.442 275 G N 3.150 111.776 108.800 -0.290 0.000 2.554 275 G HA2 0.358 4.321 3.960 0.004 0.000 0.238 275 G HA3 0.358 4.321 3.960 0.004 0.000 0.238 275 G C 0.615 175.418 174.900 -0.162 0.000 1.259 275 G CA 0.036 45.077 45.100 -0.098 0.000 0.843 275 G HN 0.979 nan 8.290 nan 0.000 0.582 276 G N 0.144 108.830 108.800 -0.189 0.000 2.664 276 G HA2 -0.053 3.910 3.960 0.004 0.000 0.216 276 G HA3 -0.053 3.910 3.960 0.004 0.000 0.216 276 G C 1.571 176.258 174.900 -0.356 0.000 1.243 276 G CA 0.347 45.027 45.100 -0.700 0.000 0.859 276 G HN 0.598 nan 8.290 nan 0.000 0.574 277 R N -0.399 119.977 120.500 -0.206 0.000 2.280 277 R HA 0.136 4.479 4.340 0.004 0.000 0.207 277 R C -0.432 175.806 176.300 -0.105 0.000 1.043 277 R CA 0.416 56.436 56.100 -0.133 0.000 1.006 277 R CB 0.066 30.321 30.300 -0.075 0.000 0.885 277 R HN 0.183 nan 8.270 nan 0.000 0.467 278 V N 2.375 122.227 119.914 -0.103 0.000 2.538 278 V HA 0.158 4.280 4.120 0.004 0.000 0.265 278 V C -0.897 175.132 176.094 -0.109 0.000 0.977 278 V CA -0.797 61.454 62.300 -0.083 0.000 0.852 278 V CB 1.339 33.133 31.823 -0.048 0.000 1.058 278 V HN 0.116 nan 8.190 nan 0.000 0.462 279 K N 3.446 123.762 120.400 -0.140 0.000 2.163 279 K HA 0.283 4.606 4.320 0.004 0.000 0.267 279 K C 0.453 176.940 176.600 -0.188 0.000 1.098 279 K CA 0.235 56.403 56.287 -0.199 0.000 1.062 279 K CB -0.036 32.354 32.500 -0.184 0.000 1.033 279 K HN 0.813 nan 8.250 nan 0.000 0.396 280 T N -1.299 113.127 114.554 -0.215 0.000 2.894 280 T HA 0.392 4.744 4.350 0.004 0.000 0.309 280 T C -0.950 173.625 174.700 -0.209 0.000 1.208 280 T CA -1.061 60.948 62.100 -0.153 0.000 1.016 280 T CB 0.638 69.489 68.868 -0.029 0.000 1.192 280 T HN 0.378 nan 8.240 nan 0.000 0.491 281 W N 1.565 122.859 121.300 -0.010 0.000 2.315 281 W HA 0.603 5.265 4.660 0.003 0.000 0.316 281 W C 0.548 177.064 176.519 -0.005 0.000 1.211 281 W CA -0.555 56.782 57.345 -0.013 0.000 1.201 281 W CB 0.957 30.402 29.460 -0.024 0.000 1.184 281 W HN 0.476 nan 8.180 nan 0.000 0.544 282 K N 2.759 123.296 120.400 0.228 0.000 2.378 282 K HA 0.385 4.707 4.320 0.004 0.000 0.252 282 K C -0.610 176.098 176.600 0.179 0.000 0.931 282 K CA -1.354 55.021 56.287 0.148 0.000 0.794 282 K CB 2.514 35.058 32.500 0.074 0.000 1.181 282 K HN 0.357 nan 8.250 nan 0.000 0.425 283 R N 3.195 123.790 120.500 0.158 0.000 2.216 283 R HA 0.180 4.523 4.340 0.004 0.000 0.332 283 R C -0.629 175.891 176.300 0.367 0.000 1.056 283 R CA -0.239 55.990 56.100 0.216 0.000 0.901 283 R CB 0.457 30.790 30.300 0.055 0.000 1.039 283 R HN 0.453 nan 8.270 nan 0.000 0.456 284 R N 3.908 124.721 120.500 0.522 0.000 2.744 284 R HA 0.169 4.511 4.340 0.004 0.000 0.279 284 R C -1.012 175.651 176.300 0.605 0.000 0.977 284 R CA -0.658 55.737 56.100 0.493 0.000 0.906 284 R CB 1.452 31.816 30.300 0.107 0.000 1.197 284 R HN 0.703 nan 8.270 nan 0.000 0.463 285 W N 4.990 126.325 121.300 0.058 0.000 2.387 285 W HA 0.282 4.944 4.660 0.004 0.000 0.310 285 W C -1.364 175.165 176.519 0.018 0.000 1.181 285 W CA -0.333 56.828 57.345 -0.307 0.000 1.333 285 W CB 0.319 29.335 29.460 -0.741 0.000 1.286 285 W HN 0.364 nan 8.180 nan 0.000 0.455 286 F N 6.092 125.808 119.950 -0.390 0.000 2.399 286 F HA 0.458 4.988 4.527 0.005 0.000 0.334 286 F C 0.397 176.090 175.800 -0.179 0.000 1.097 286 F CA -0.530 57.370 58.000 -0.166 0.000 1.076 286 F CB 1.147 39.987 39.000 -0.268 0.000 1.162 286 F HN 0.029 nan 8.300 nan 0.000 0.495 287 I N 4.787 125.520 120.570 0.272 0.000 2.468 287 I HA 0.225 4.397 4.170 0.004 0.000 0.285 287 I C -1.322 175.044 176.117 0.416 0.000 1.039 287 I CA -0.936 60.514 61.300 0.251 0.000 1.074 287 I CB 1.880 39.993 38.000 0.189 0.000 1.228 287 I HN 0.277 nan 8.210 nan 0.000 0.436 288 L N 6.834 128.270 121.223 0.356 0.000 2.265 288 L HA 0.698 5.040 4.340 0.004 0.000 0.288 288 L C -0.237 176.781 176.870 0.247 0.000 1.058 288 L CA 0.743 55.780 54.840 0.329 0.000 0.809 288 L CB 1.201 43.421 42.059 0.268 0.000 1.179 288 L HN 0.708 nan 8.230 nan 0.000 0.429 289 T N 2.658 117.389 114.554 0.294 0.000 2.977 289 T HA 0.292 4.644 4.350 0.004 0.000 0.345 289 T C -1.067 173.785 174.700 0.253 0.000 1.562 289 T CA -0.366 61.875 62.100 0.236 0.000 1.090 289 T CB 0.627 69.631 68.868 0.227 0.000 1.383 289 T HN 0.672 nan 8.240 nan 0.000 0.484 290 D N 2.493 122.995 120.400 0.170 0.000 2.811 290 D HA -0.177 4.465 4.640 0.004 0.000 0.231 290 D C 0.517 176.902 176.300 0.142 0.000 1.157 290 D CA 1.761 55.852 54.000 0.151 0.000 0.716 290 D CB -1.229 39.672 40.800 0.168 0.000 1.077 290 D HN 0.894 nan 8.370 nan 0.000 0.428 291 N N -1.507 117.266 118.700 0.122 0.000 2.735 291 N HA -0.235 4.507 4.740 0.004 0.000 0.248 291 N C -1.429 174.131 175.510 0.083 0.000 1.083 291 N CA 1.304 54.408 53.050 0.090 0.000 0.703 291 N CB -1.247 37.286 38.487 0.077 0.000 1.005 291 N HN 0.547 nan 8.380 nan 0.000 0.550 292 C N -0.044 119.326 119.300 0.118 0.000 2.783 292 C HA 0.556 5.018 4.460 0.004 0.000 0.312 292 C C 0.240 175.294 174.990 0.106 0.000 1.182 292 C CA -1.172 57.862 59.018 0.027 0.000 1.432 292 C CB 1.719 29.386 27.740 -0.121 0.000 1.933 292 C HN 0.332 nan 8.230 nan 0.000 0.473 293 L N 2.989 124.235 121.223 0.037 0.000 2.255 293 L HA 0.400 4.742 4.340 0.004 0.000 0.289 293 L C -1.038 175.874 176.870 0.069 0.000 1.046 293 L CA -0.156 54.807 54.840 0.205 0.000 0.816 293 L CB 0.231 42.447 42.059 0.261 0.000 1.197 293 L HN 0.654 nan 8.230 nan 0.000 0.427 294 Y N 3.237 123.614 120.300 0.129 0.000 2.342 294 Y HA 0.396 4.948 4.550 0.003 0.000 0.334 294 Y C -0.178 175.583 175.900 -0.232 0.000 1.067 294 Y CA -0.486 57.559 58.100 -0.092 0.000 1.128 294 Y CB 1.286 39.786 38.460 0.067 0.000 1.200 294 Y HN 0.387 nan 8.280 nan 0.000 0.464 295 Y N 0.649 120.668 120.300 -0.469 0.000 2.442 295 Y HA 0.808 5.360 4.550 0.004 0.000 0.344 295 Y C -1.972 173.623 175.900 -0.508 0.000 0.976 295 Y CA -2.270 55.416 58.100 -0.689 0.000 1.040 295 Y CB 0.914 38.511 38.460 -1.438 0.000 1.228 295 Y HN 0.317 nan 8.280 nan 0.000 0.451 296 F N 1.330 121.231 119.950 -0.081 0.000 2.538 296 F HA 0.428 4.957 4.527 0.003 0.000 0.325 296 F C 1.353 177.164 175.800 0.019 0.000 1.066 296 F CA -1.228 56.747 58.000 -0.041 0.000 0.946 296 F CB 2.216 41.192 39.000 -0.039 0.000 1.199 296 F HN 0.782 nan 8.300 nan 0.000 0.473 297 E N 1.206 121.467 120.200 0.102 0.000 2.072 297 E HA -0.082 4.270 4.350 0.004 0.000 0.190 297 E C -0.682 175.794 176.600 -0.207 0.000 0.982 297 E CA 1.228 57.542 56.400 -0.143 0.000 0.803 297 E CB 0.188 29.645 29.700 -0.406 0.000 0.755 297 E HN 0.622 nan 8.360 nan 0.000 0.453 298 Y N -1.139 119.321 120.300 0.268 0.000 2.499 298 Y HA 0.191 4.743 4.550 0.003 0.000 0.347 298 Y C 1.281 177.141 175.900 -0.068 0.000 0.987 298 Y CA -0.987 57.229 58.100 0.192 0.000 1.044 298 Y CB 2.045 40.580 38.460 0.124 0.000 1.245 298 Y HN -0.220 nan 8.280 nan 0.000 0.461 299 T N -0.655 113.786 114.554 -0.189 0.000 2.737 299 T HA -0.196 4.156 4.350 0.004 0.000 0.269 299 T C 1.588 175.925 174.700 -0.604 0.000 1.040 299 T CA 2.305 63.892 62.100 -0.854 0.000 1.142 299 T CB -0.319 67.815 68.868 -1.223 0.000 0.861 299 T HN 0.861 nan 8.240 nan 0.000 0.456 300 T N -0.577 113.801 114.554 -0.294 0.000 3.188 300 T HA 0.137 4.489 4.350 0.004 0.000 0.250 300 T C 0.027 174.660 174.700 -0.111 0.000 1.077 300 T CA -0.474 61.494 62.100 -0.221 0.000 0.967 300 T CB -0.192 68.589 68.868 -0.146 0.000 1.006 300 T HN 0.021 nan 8.240 nan 0.000 0.552 301 D N 2.452 122.827 120.400 -0.040 0.000 2.425 301 D HA 0.152 4.794 4.640 0.004 0.000 0.247 301 D C 1.120 177.486 176.300 0.110 0.000 1.147 301 D CA -0.249 53.820 54.000 0.114 0.000 0.879 301 D CB 1.197 42.165 40.800 0.280 0.000 1.179 301 D HN 0.064 nan 8.370 nan 0.000 0.456 302 K N 1.770 122.239 120.400 0.115 0.000 2.026 302 K HA -0.060 4.262 4.320 0.004 0.000 0.208 302 K C 0.459 177.197 176.600 0.229 0.000 1.048 302 K CA 1.087 57.451 56.287 0.127 0.000 0.929 302 K CB 0.126 32.685 32.500 0.098 0.000 0.713 302 K HN 0.550 nan 8.250 nan 0.000 0.439 303 E N 1.162 121.477 120.200 0.192 0.000 2.191 303 E HA 0.290 4.642 4.350 0.004 0.000 0.274 303 E C -2.491 174.033 176.600 -0.127 0.000 0.948 303 E CA -2.314 54.151 56.400 0.108 0.000 0.802 303 E CB 1.523 31.252 29.700 0.048 0.000 1.137 303 E HN -0.062 nan 8.360 nan 0.000 0.397 304 P HA 0.098 nan 4.420 nan 0.000 0.274 304 P C 0.231 177.165 177.300 -0.610 0.000 1.237 304 P CA -0.285 62.107 63.100 -1.179 0.000 0.793 304 P CB 0.809 32.014 31.700 -0.826 0.000 0.977 305 R N 1.179 121.288 120.500 -0.652 0.000 2.173 305 R HA 0.278 4.620 4.340 0.004 0.000 0.208 305 R C 0.585 176.549 176.300 -0.561 0.000 1.035 305 R CA 1.070 56.929 56.100 -0.401 0.000 1.004 305 R CB -0.380 29.820 30.300 -0.167 0.000 0.917 305 R HN 0.671 nan 8.270 nan 0.000 0.462 306 G N -1.041 107.107 108.800 -1.086 0.000 2.608 306 G HA2 0.458 4.420 3.960 0.004 0.000 0.291 306 G HA3 0.458 4.420 3.960 0.004 0.000 0.291 306 G C -1.841 172.469 174.900 -0.985 0.000 1.425 306 G CA -0.514 43.962 45.100 -1.039 0.000 0.787 306 G HN 0.126 nan 8.290 nan 0.000 0.484 307 I N -0.064 120.148 120.570 -0.597 0.000 2.607 307 I HA 0.619 4.791 4.170 0.004 0.000 0.290 307 I C -1.358 174.552 176.117 -0.345 0.000 1.129 307 I CA -1.330 59.632 61.300 -0.564 0.000 1.042 307 I CB 1.805 39.446 38.000 -0.599 0.000 1.242 307 I HN 0.386 nan 8.210 nan 0.000 0.421 308 I N 8.974 129.365 120.570 -0.298 0.000 2.502 308 I HA 0.356 4.528 4.170 0.004 0.000 0.276 308 I C -2.411 173.615 176.117 -0.151 0.000 1.057 308 I CA -1.879 59.293 61.300 -0.212 0.000 1.163 308 I CB 1.317 39.136 38.000 -0.303 0.000 1.288 308 I HN 0.309 nan 8.210 nan 0.000 0.479 309 P HA 0.096 nan 4.420 nan 0.000 0.265 309 P C 0.639 177.931 177.300 -0.013 0.000 1.193 309 P CA 0.092 63.157 63.100 -0.058 0.000 0.765 309 P CB 0.796 32.476 31.700 -0.033 0.000 0.823 310 L N 1.234 122.461 121.223 0.008 0.000 2.509 310 L HA 0.081 4.423 4.340 0.004 0.000 0.222 310 L C 1.284 178.172 176.870 0.029 0.000 1.123 310 L CA 0.300 55.151 54.840 0.018 0.000 0.856 310 L CB -0.344 41.726 42.059 0.017 0.000 0.985 310 L HN 0.455 nan 8.230 nan 0.000 0.456 311 E N 1.407 121.638 120.200 0.053 0.000 2.502 311 E HA -0.154 4.199 4.350 0.004 0.000 0.261 311 E C 0.111 176.771 176.600 0.101 0.000 0.974 311 E CA 0.439 56.896 56.400 0.095 0.000 0.936 311 E CB 0.143 29.910 29.700 0.112 0.000 0.926 311 E HN 0.326 nan 8.360 nan 0.000 0.459 312 N N 1.262 120.054 118.700 0.154 0.000 2.828 312 N HA -0.223 4.519 4.740 0.004 0.000 0.248 312 N C -0.790 174.758 175.510 0.062 0.000 1.044 312 N CA 0.459 53.584 53.050 0.127 0.000 0.851 312 N CB -0.916 37.625 38.487 0.091 0.000 1.136 312 N HN 0.306 nan 8.380 nan 0.000 0.572 313 L N -0.627 120.614 121.223 0.030 0.000 2.331 313 L HA 0.723 5.066 4.340 0.004 0.000 0.268 313 L C 0.529 177.315 176.870 -0.140 0.000 1.015 313 L CA -0.674 54.135 54.840 -0.052 0.000 0.807 313 L CB 1.810 43.863 42.059 -0.009 0.000 1.293 313 L HN 0.049 nan 8.230 nan 0.000 0.451 314 S N 0.262 115.760 115.700 -0.336 0.000 2.667 314 S HA 0.718 5.191 4.470 0.004 0.000 0.292 314 S C -1.290 173.130 174.600 -0.299 0.000 1.126 314 S CA -0.591 57.364 58.200 -0.407 0.000 0.881 314 S CB 1.865 64.638 63.200 -0.711 0.000 1.132 314 S HN 0.504 nan 8.310 nan 0.000 0.492 315 I N 2.362 122.887 120.570 -0.075 0.000 2.647 315 I HA 0.703 4.876 4.170 0.004 0.000 0.295 315 I C -1.200 175.061 176.117 0.239 0.000 1.078 315 I CA -0.761 60.612 61.300 0.121 0.000 1.048 315 I CB 1.529 39.519 38.000 -0.017 0.000 1.239 315 I HN 0.913 nan 8.210 nan 0.000 0.421 316 R N 4.665 125.370 120.500 0.342 0.000 2.707 316 R HA 0.544 4.887 4.340 0.004 0.000 0.272 316 R C -1.524 174.914 176.300 0.229 0.000 1.011 316 R CA -0.953 55.301 56.100 0.258 0.000 0.893 316 R CB 1.552 32.004 30.300 0.253 0.000 1.233 316 R HN 0.475 nan 8.270 nan 0.000 0.464 317 E N 1.176 121.471 120.200 0.159 0.000 2.343 317 E HA 0.358 4.710 4.350 0.004 0.000 0.269 317 E C -0.300 176.372 176.600 0.120 0.000 1.047 317 E CA -0.752 55.744 56.400 0.160 0.000 0.874 317 E CB 1.840 31.605 29.700 0.108 0.000 1.033 317 E HN 0.458 nan 8.360 nan 0.000 0.409 318 V N -0.037 119.947 119.914 0.117 0.000 3.049 318 V HA 0.507 4.629 4.120 0.004 0.000 0.309 318 V C -1.295 174.836 176.094 0.062 0.000 1.148 318 V CA -1.217 61.128 62.300 0.074 0.000 0.990 318 V CB 1.661 33.528 31.823 0.072 0.000 1.039 318 V HN 0.414 nan 8.190 nan 0.000 0.430 319 L N 2.497 123.746 121.223 0.044 0.000 2.282 319 L HA 0.738 5.080 4.340 0.004 0.000 0.288 319 L C -0.458 176.435 176.870 0.039 0.000 1.033 319 L CA 0.490 55.350 54.840 0.033 0.000 0.807 319 L CB 1.095 43.168 42.059 0.023 0.000 1.209 319 L HN 1.040 nan 8.230 nan 0.000 0.423 320 D N 3.743 124.163 120.400 0.034 0.000 2.252 320 D HA 0.490 5.132 4.640 0.004 0.000 0.245 320 D C -1.720 174.596 176.300 0.026 0.000 1.009 320 D CA -1.451 52.582 54.000 0.055 0.000 0.870 320 D CB 2.115 42.962 40.800 0.079 0.000 1.251 320 D HN 0.359 nan 8.370 nan 0.000 0.460 321 P HA -0.044 nan 4.420 nan 0.000 0.218 321 P C 0.571 177.872 177.300 0.003 0.000 1.149 321 P CA 1.107 64.222 63.100 0.024 0.000 0.817 321 P CB 0.238 31.961 31.700 0.039 0.000 0.785 322 R N -2.845 117.652 120.500 -0.005 0.000 2.310 322 R HA 0.247 4.589 4.340 0.004 0.000 0.199 322 R C 0.276 176.478 176.300 -0.163 0.000 0.891 322 R CA -0.056 56.008 56.100 -0.059 0.000 1.060 322 R CB 0.074 30.356 30.300 -0.029 0.000 1.188 322 R HN -0.069 nan 8.270 nan 0.000 0.607 323 K N 3.155 123.406 120.400 -0.249 0.000 2.156 323 K HA 0.419 4.741 4.320 0.004 0.000 0.271 323 K C -2.349 174.100 176.600 -0.253 0.000 0.995 323 K CA -2.301 53.734 56.287 -0.420 0.000 0.890 323 K CB 2.032 33.952 32.500 -0.966 0.000 1.073 323 K HN 0.034 nan 8.250 nan 0.000 0.454 324 P HA 0.232 nan 4.420 nan 0.000 0.283 324 P C -0.804 176.435 177.300 -0.103 0.000 1.278 324 P CA -0.465 62.565 63.100 -0.117 0.000 0.834 324 P CB 0.501 32.147 31.700 -0.090 0.000 1.150 325 N N -2.200 116.480 118.700 -0.033 0.000 2.705 325 N HA -0.127 4.615 4.740 0.004 0.000 0.255 325 N C -0.442 175.079 175.510 0.018 0.000 1.008 325 N CA 0.640 53.701 53.050 0.018 0.000 0.742 325 N CB -2.327 36.177 38.487 0.027 0.000 0.906 325 N HN 0.394 nan 8.380 nan 0.000 0.541 326 C N 0.770 120.080 119.300 0.016 0.000 2.358 326 C HA 0.900 5.362 4.460 0.004 0.000 0.354 326 C C 0.464 175.534 174.990 0.135 0.000 1.183 326 C CA -0.686 58.324 59.018 -0.014 0.000 2.150 326 C CB 0.521 28.257 27.740 -0.007 0.000 2.361 326 C HN 0.477 nan 8.230 nan 0.000 0.535 327 F N -0.694 119.287 119.950 0.051 0.000 2.693 327 F HA 0.730 5.259 4.527 0.004 0.000 0.309 327 F C -1.044 174.808 175.800 0.087 0.000 1.129 327 F CA -1.018 57.020 58.000 0.062 0.000 0.948 327 F CB 0.875 39.904 39.000 0.049 0.000 1.315 327 F HN 0.494 nan 8.300 nan 0.000 0.447 328 E N 1.970 122.405 120.200 0.390 0.000 2.256 328 E HA 0.632 4.984 4.350 0.004 0.000 0.267 328 E C -1.517 175.363 176.600 0.466 0.000 0.892 328 E CA -1.065 55.522 56.400 0.311 0.000 0.775 328 E CB 3.050 32.873 29.700 0.205 0.000 1.207 328 E HN 0.612 nan 8.360 nan 0.000 0.420 329 L N 3.401 124.866 121.223 0.405 0.000 2.296 329 L HA 0.521 4.863 4.340 0.004 0.000 0.286 329 L C -0.934 176.176 176.870 0.401 0.000 1.023 329 L CA -0.798 54.258 54.840 0.361 0.000 0.812 329 L CB 0.318 42.560 42.059 0.305 0.000 1.223 329 L HN 0.591 nan 8.230 nan 0.000 0.421 330 Y N 1.088 121.482 120.300 0.157 0.000 2.597 330 Y HA 0.485 5.037 4.550 0.004 0.000 0.340 330 Y C -0.987 174.980 175.900 0.112 0.000 1.097 330 Y CA -1.322 56.853 58.100 0.125 0.000 1.037 330 Y CB 1.393 39.909 38.460 0.093 0.000 1.305 330 Y HN 0.394 nan 8.280 nan 0.000 0.463 331 N N 2.574 121.358 118.700 0.139 0.000 2.426 331 N HA 0.365 5.107 4.740 0.004 0.000 0.257 331 N C -2.249 173.326 175.510 0.109 0.000 1.002 331 N CA -2.391 50.691 53.050 0.054 0.000 0.942 331 N CB 1.694 40.244 38.487 0.105 0.000 1.112 331 N HN 0.543 nan 8.380 nan 0.000 0.499 332 P HA -0.090 nan 4.420 nan 0.000 0.219 332 P C 1.431 178.747 177.300 0.027 0.000 1.150 332 P CA 0.831 63.980 63.100 0.081 0.000 0.814 332 P CB 0.268 31.977 31.700 0.015 0.000 0.787 333 S N -0.753 114.926 115.700 -0.035 0.000 2.414 333 S HA -0.194 4.278 4.470 0.004 0.000 0.225 333 S C 0.985 175.402 174.600 -0.305 0.000 1.041 333 S CA 1.170 59.256 58.200 -0.189 0.000 1.114 333 S CB -1.532 61.553 63.200 -0.192 0.000 1.064 333 S HN 0.183 nan 8.310 nan 0.000 0.420 334 H N 1.608 120.710 119.070 0.053 0.000 2.472 334 H HA 0.471 5.030 4.556 0.004 0.000 0.338 334 H C -0.411 174.952 175.328 0.058 0.000 1.133 334 H CA -0.799 55.277 56.048 0.047 0.000 1.216 334 H CB 0.995 30.779 29.762 0.036 0.000 1.497 334 H HN 0.399 nan 8.280 nan 0.000 0.500 335 K N 0.594 121.095 120.400 0.168 0.000 2.451 335 K HA 0.077 4.399 4.320 0.004 0.000 0.280 335 K C 0.932 177.590 176.600 0.097 0.000 1.020 335 K CA 0.626 56.978 56.287 0.109 0.000 1.008 335 K CB 0.301 32.848 32.500 0.078 0.000 0.917 335 K HN 0.966 nan 8.250 nan 0.000 0.478 336 G N 2.523 111.371 108.800 0.081 0.000 2.361 336 G HA2 -0.356 3.606 3.960 0.004 0.000 0.294 336 G HA3 -0.356 3.606 3.960 0.004 0.000 0.294 336 G C 0.040 174.979 174.900 0.065 0.000 1.004 336 G CA 0.510 45.644 45.100 0.058 0.000 0.870 336 G HN 0.703 nan 8.290 nan 0.000 0.510 337 Q N -0.359 119.502 119.800 0.102 0.000 2.304 337 Q HA 0.441 4.783 4.340 0.004 0.000 0.260 337 Q C 0.639 176.691 176.000 0.086 0.000 0.965 337 Q CA -0.722 55.141 55.803 0.099 0.000 0.898 337 Q CB 0.893 29.724 28.738 0.155 0.000 1.196 337 Q HN 0.170 nan 8.270 nan 0.000 0.402 338 V N 6.443 126.394 119.914 0.061 0.000 2.493 338 V HA -0.056 4.066 4.120 0.004 0.000 0.292 338 V C 0.565 176.716 176.094 0.095 0.000 1.016 338 V CA 0.459 62.796 62.300 0.062 0.000 1.097 338 V CB -0.002 31.846 31.823 0.042 0.000 0.947 338 V HN 0.720 nan 8.190 nan 0.000 0.479 339 I N 5.607 126.254 120.570 0.128 0.000 2.556 339 I HA 0.130 4.302 4.170 0.004 0.000 0.284 339 I C 0.832 177.049 176.117 0.167 0.000 1.114 339 I CA 0.060 61.466 61.300 0.177 0.000 1.418 339 I CB 0.348 38.526 38.000 0.297 0.000 1.394 339 I HN 0.592 nan 8.210 nan 0.000 0.552 340 K N 6.252 126.724 120.400 0.121 0.000 2.412 340 K HA 0.496 4.818 4.320 0.004 0.000 0.284 340 K C -0.677 175.973 176.600 0.083 0.000 1.046 340 K CA -0.031 56.307 56.287 0.085 0.000 0.999 340 K CB 0.479 33.011 32.500 0.054 0.000 0.941 340 K HN 0.804 nan 8.250 nan 0.000 0.474 341 A N 3.408 126.274 122.820 0.077 0.000 2.601 341 A HA 0.536 4.858 4.320 0.004 0.000 0.291 341 A C -1.767 175.830 177.584 0.021 0.000 1.075 341 A CA -0.839 51.224 52.037 0.043 0.000 0.671 341 A CB 1.462 20.537 19.000 0.126 0.000 1.277 341 A HN 0.773 nan 8.150 nan 0.000 0.417 342 C N 0.682 119.960 119.300 -0.037 0.000 2.888 342 C HA 0.907 5.370 4.460 0.004 0.000 0.308 342 C C -1.226 173.712 174.990 -0.087 0.000 1.213 342 C CA -0.427 58.564 59.018 -0.045 0.000 1.461 342 C CB 1.455 29.159 27.740 -0.061 0.000 1.934 342 C HN 1.097 nan 8.230 nan 0.000 0.474 343 K N 1.913 122.280 120.400 -0.054 0.000 2.536 343 K HA 0.740 5.063 4.320 0.004 0.000 0.269 343 K C -0.967 175.601 176.600 -0.055 0.000 0.965 343 K CA -0.322 55.919 56.287 -0.076 0.000 0.860 343 K CB 1.611 34.121 32.500 0.016 0.000 1.423 343 K HN 0.683 nan 8.250 nan 0.000 0.438 344 T N -0.930 113.581 114.554 -0.072 0.000 2.929 344 T HA 0.453 4.805 4.350 0.004 0.000 0.284 344 T C -0.421 174.269 174.700 -0.016 0.000 1.014 344 T CA -0.812 61.262 62.100 -0.044 0.000 1.051 344 T CB 1.554 70.388 68.868 -0.057 0.000 1.028 344 T HN 0.522 nan 8.240 nan 0.000 0.485 345 E N 0.288 120.485 120.200 -0.004 0.000 2.263 345 E HA 0.546 4.898 4.350 0.004 0.000 0.264 345 E C 1.069 177.674 176.600 0.008 0.000 0.923 345 E CA -1.002 55.402 56.400 0.007 0.000 0.802 345 E CB 1.930 31.637 29.700 0.011 0.000 1.228 345 E HN 0.757 nan 8.360 nan 0.000 0.417 346 A N 1.951 124.780 122.820 0.014 0.000 1.948 346 A HA -0.246 4.076 4.320 0.004 0.000 0.220 346 A C 1.363 178.956 177.584 0.016 0.000 1.177 346 A CA 2.387 54.435 52.037 0.018 0.000 0.636 346 A CB -0.658 18.355 19.000 0.023 0.000 0.815 346 A HN 0.639 nan 8.150 nan 0.000 0.449 347 D N -2.519 117.890 120.400 0.013 0.000 2.371 347 D HA 0.269 4.911 4.640 0.004 0.000 0.221 347 D C 1.200 177.507 176.300 0.010 0.000 0.986 347 D CA 1.186 55.194 54.000 0.012 0.000 0.899 347 D CB -0.432 40.375 40.800 0.011 0.000 0.902 347 D HN 0.851 nan 8.370 nan 0.000 0.530 348 G N -0.276 108.529 108.800 0.008 0.000 2.201 348 G HA2 -0.278 3.684 3.960 0.004 0.000 0.212 348 G HA3 -0.278 3.684 3.960 0.004 0.000 0.212 348 G C 0.233 175.135 174.900 0.003 0.000 0.994 348 G CA -0.301 44.803 45.100 0.006 0.000 0.644 348 G HN 0.399 nan 8.290 nan 0.000 0.508 349 R N 0.294 120.796 120.500 0.004 0.000 2.522 349 R HA 0.406 4.748 4.340 0.004 0.000 0.284 349 R C -0.020 176.279 176.300 -0.002 0.000 1.032 349 R CA 0.142 56.243 56.100 0.002 0.000 1.049 349 R CB 1.095 31.398 30.300 0.005 0.000 0.956 349 R HN 0.088 nan 8.270 nan 0.000 0.422 350 V N 5.212 125.124 119.914 -0.003 0.000 2.294 350 V HA 0.205 4.327 4.120 0.004 0.000 0.272 350 V C -0.149 175.943 176.094 -0.004 0.000 1.027 350 V CA -0.469 61.825 62.300 -0.009 0.000 0.823 350 V CB 1.169 32.986 31.823 -0.010 0.000 1.030 350 V HN 0.463 nan 8.190 nan 0.000 0.457 351 V N 4.597 124.511 119.914 -0.000 0.000 2.815 351 V HA 0.557 4.679 4.120 0.004 0.000 0.314 351 V C 0.101 176.205 176.094 0.017 0.000 1.064 351 V CA -0.536 61.770 62.300 0.010 0.000 0.952 351 V CB 2.336 34.169 31.823 0.016 0.000 1.020 351 V HN 0.928 nan 8.190 nan 0.000 0.439 352 E N 3.549 123.763 120.200 0.023 0.000 2.338 352 E HA 0.431 4.783 4.350 0.004 0.000 0.272 352 E C 0.366 177.005 176.600 0.066 0.000 1.029 352 E CA 0.088 56.509 56.400 0.036 0.000 0.872 352 E CB 1.163 30.881 29.700 0.030 0.000 1.015 352 E HN 0.929 nan 8.360 nan 0.000 0.417 353 G N 1.751 110.613 108.800 0.103 0.000 2.544 353 G HA2 -0.046 3.916 3.960 0.004 0.000 0.242 353 G HA3 -0.046 3.916 3.960 0.004 0.000 0.242 353 G C 0.293 175.281 174.900 0.146 0.000 1.247 353 G CA -0.495 44.708 45.100 0.172 0.000 0.840 353 G HN 0.815 nan 8.290 nan 0.000 0.578 354 N N -0.237 118.552 118.700 0.149 0.000 2.401 354 N HA 0.026 4.768 4.740 0.004 0.000 0.264 354 N C -0.452 175.048 175.510 -0.017 0.000 1.238 354 N CA -0.474 52.605 53.050 0.049 0.000 0.889 354 N CB 0.318 38.801 38.487 -0.006 0.000 1.196 354 N HN 0.493 nan 8.380 nan 0.000 0.511 355 H N 0.541 119.522 119.070 -0.150 0.000 2.610 355 H HA 0.131 4.689 4.556 0.004 0.000 0.336 355 H C 0.942 176.142 175.328 -0.214 0.000 1.087 355 H CA -0.369 55.482 56.048 -0.329 0.000 1.405 355 H CB 2.966 32.175 29.762 -0.920 0.000 1.460 355 H HN -0.062 nan 8.280 nan 0.000 0.538 356 V N 3.635 123.494 119.914 -0.092 0.000 2.599 356 V HA -0.066 4.056 4.120 0.004 0.000 0.245 356 V C 0.734 176.842 176.094 0.022 0.000 1.046 356 V CA 0.854 63.143 62.300 -0.018 0.000 1.065 356 V CB 0.418 32.221 31.823 -0.033 0.000 0.703 356 V HN 0.582 nan 8.190 nan 0.000 0.464 357 V N -3.882 116.006 119.914 -0.044 0.000 3.188 357 V HA 0.630 4.752 4.120 0.004 0.000 0.305 357 V C -1.767 174.269 176.094 -0.097 0.000 1.232 357 V CA -1.107 61.214 62.300 0.036 0.000 1.043 357 V CB 2.286 34.153 31.823 0.074 0.000 1.068 357 V HN 0.103 nan 8.190 nan 0.000 0.439 358 Y N 1.065 121.439 120.300 0.122 0.000 2.332 358 Y HA 0.649 5.202 4.550 0.004 0.000 0.326 358 Y C 0.340 176.222 175.900 -0.029 0.000 0.978 358 Y CA -0.420 57.698 58.100 0.030 0.000 1.205 358 Y CB 1.812 40.246 38.460 -0.044 0.000 1.131 358 Y HN 0.760 nan 8.280 nan 0.000 0.462 359 R N 4.644 125.166 120.500 0.036 0.000 2.221 359 R HA 0.517 4.859 4.340 0.004 0.000 0.327 359 R C -1.261 174.997 176.300 -0.070 0.000 1.033 359 R CA -0.295 55.790 56.100 -0.025 0.000 0.887 359 R CB 0.362 30.655 30.300 -0.012 0.000 1.057 359 R HN 0.541 nan 8.270 nan 0.000 0.455 360 I N 2.248 122.621 120.570 -0.328 0.000 2.530 360 I HA 0.240 4.413 4.170 0.004 0.000 0.297 360 I C -0.142 175.699 176.117 -0.461 0.000 1.011 360 I CA -0.555 60.449 61.300 -0.493 0.000 1.107 360 I CB 1.803 39.124 38.000 -1.131 0.000 1.285 360 I HN 0.543 nan 8.210 nan 0.000 0.436 361 S N 3.978 119.520 115.700 -0.264 0.000 2.530 361 S HA 0.786 5.258 4.470 0.004 0.000 0.322 361 S C -0.288 174.172 174.600 -0.233 0.000 1.085 361 S CA -0.430 57.592 58.200 -0.297 0.000 1.096 361 S CB 0.975 63.874 63.200 -0.502 0.000 0.988 361 S HN 0.748 nan 8.310 nan 0.000 0.466 362 A N 5.744 128.485 122.820 -0.130 0.000 2.302 362 A HA 0.641 4.964 4.320 0.004 0.000 0.285 362 A C -1.852 175.740 177.584 0.013 0.000 1.105 362 A CA -1.617 50.408 52.037 -0.020 0.000 0.816 362 A CB 0.015 19.098 19.000 0.139 0.000 1.067 362 A HN 0.657 nan 8.150 nan 0.000 0.489 363 P HA -0.038 nan 4.420 nan 0.000 0.225 363 P C 0.130 177.467 177.300 0.061 0.000 1.148 363 P CA 1.724 64.868 63.100 0.074 0.000 0.779 363 P CB 0.121 31.910 31.700 0.148 0.000 0.780 364 S N -5.594 110.154 115.700 0.080 0.000 2.611 364 S HA 0.404 4.876 4.470 0.004 0.000 0.268 364 S C -2.693 171.953 174.600 0.076 0.000 1.156 364 S CA -1.369 56.870 58.200 0.064 0.000 0.817 364 S CB 1.372 64.613 63.200 0.068 0.000 1.122 364 S HN -0.331 nan 8.310 nan 0.000 0.466 365 P HA 0.003 nan 4.420 nan 0.000 0.216 365 P C 0.953 178.294 177.300 0.069 0.000 1.153 365 P CA 1.350 64.486 63.100 0.059 0.000 0.848 365 P CB 0.011 31.735 31.700 0.039 0.000 0.787 366 E N 0.019 120.255 120.200 0.060 0.000 2.058 366 E HA -0.195 4.157 4.350 0.004 0.000 0.194 366 E C 1.945 178.590 176.600 0.074 0.000 0.997 366 E CA 1.327 57.758 56.400 0.052 0.000 0.801 366 E CB -0.889 28.835 29.700 0.041 0.000 0.746 366 E HN 0.401 nan 8.360 nan 0.000 0.450 367 E N 0.411 120.682 120.200 0.118 0.000 2.153 367 E HA -0.188 4.164 4.350 0.004 0.000 0.194 367 E C 1.973 178.764 176.600 0.318 0.000 0.988 367 E CA 0.844 57.365 56.400 0.202 0.000 0.811 367 E CB -0.047 29.814 29.700 0.267 0.000 0.746 367 E HN 0.134 nan 8.360 nan 0.000 0.466 368 K N 1.387 121.934 120.400 0.245 0.000 2.026 368 K HA -0.210 4.113 4.320 0.004 0.000 0.208 368 K C 1.817 178.511 176.600 0.155 0.000 1.048 368 K CA 1.522 57.971 56.287 0.269 0.000 0.929 368 K CB 0.072 32.702 32.500 0.216 0.000 0.713 368 K HN 0.059 nan 8.250 nan 0.000 0.439 369 E N 0.564 120.817 120.200 0.088 0.000 2.058 369 E HA -0.211 4.141 4.350 0.004 0.000 0.194 369 E C 2.039 178.636 176.600 -0.005 0.000 0.997 369 E CA 1.664 58.078 56.400 0.023 0.000 0.801 369 E CB -0.034 29.677 29.700 0.018 0.000 0.746 369 E HN 0.429 nan 8.360 nan 0.000 0.450 370 E N 0.190 120.390 120.200 -0.001 0.000 2.058 370 E HA -0.160 4.192 4.350 0.004 0.000 0.194 370 E C 0.586 177.116 176.600 -0.117 0.000 0.997 370 E CA 0.647 56.996 56.400 -0.086 0.000 0.801 370 E CB -0.146 29.472 29.700 -0.137 0.000 0.746 370 E HN 0.193 nan 8.360 nan 0.000 0.450 374 S N 1.748 117.389 115.700 -0.098 0.000 2.368 374 S HA -0.008 4.464 4.470 0.004 0.000 0.224 374 S C 1.893 176.463 174.600 -0.050 0.000 1.029 374 S CA 1.180 59.323 58.200 -0.096 0.000 0.988 374 S CB -0.097 63.002 63.200 -0.167 0.000 0.838 374 S HN 0.175 nan 8.310 nan 0.000 0.462 375 I N 1.388 121.944 120.570 -0.022 0.000 2.179 375 I HA -0.212 3.960 4.170 0.004 0.000 0.242 375 I C 2.423 178.500 176.117 -0.066 0.000 1.088 375 I CA 1.221 62.515 61.300 -0.010 0.000 1.357 375 I CB -0.258 37.739 38.000 -0.005 0.000 1.051 375 I HN 0.212 nan 8.210 nan 0.000 0.409 376 K N 0.829 121.173 120.400 -0.093 0.000 2.026 376 K HA -0.150 4.173 4.320 0.004 0.000 0.208 376 K C 2.286 178.812 176.600 -0.122 0.000 1.048 376 K CA 1.526 57.745 56.287 -0.113 0.000 0.929 376 K CB -0.288 32.154 32.500 -0.097 0.000 0.713 376 K HN 0.304 nan 8.250 nan 0.000 0.439 377 A N 0.851 123.614 122.820 -0.094 0.000 1.908 377 A HA -0.212 4.111 4.320 0.004 0.000 0.218 377 A C 2.220 179.749 177.584 -0.090 0.000 1.181 377 A CA 2.154 54.139 52.037 -0.087 0.000 0.627 377 A CB -0.718 18.240 19.000 -0.070 0.000 0.818 377 A HN 0.288 nan 8.150 nan 0.000 0.445 378 S N -0.563 115.092 115.700 -0.074 0.000 2.368 378 S HA -0.098 4.375 4.470 0.004 0.000 0.224 378 S C 1.907 176.449 174.600 -0.097 0.000 1.029 378 S CA 1.335 59.503 58.200 -0.055 0.000 0.988 378 S CB -0.507 62.686 63.200 -0.012 0.000 0.838 378 S HN 0.490 nan 8.310 nan 0.000 0.462 379 I N 1.094 121.571 120.570 -0.156 0.000 2.179 379 I HA -0.133 4.040 4.170 0.004 0.000 0.242 379 I C 2.400 178.221 176.117 -0.494 0.000 1.088 379 I CA 1.260 62.389 61.300 -0.285 0.000 1.357 379 I CB -0.416 37.392 38.000 -0.320 0.000 1.051 379 I HN 0.270 nan 8.210 nan 0.000 0.409 380 S N -0.003 115.444 115.700 -0.423 0.000 2.474 380 S HA -0.121 4.351 4.470 0.004 0.000 0.235 380 S C 1.994 176.497 174.600 -0.161 0.000 0.997 380 S CA 0.815 58.797 58.200 -0.364 0.000 0.949 380 S CB -0.278 62.806 63.200 -0.194 0.000 0.766 380 S HN 0.356 nan 8.310 nan 0.000 0.517 381 R N 1.479 121.902 120.500 -0.129 0.000 2.119 381 R HA -0.009 4.333 4.340 0.004 0.000 0.222 381 R C 0.148 176.413 176.300 -0.057 0.000 1.088 381 R CA 0.547 56.605 56.100 -0.070 0.000 0.984 381 R CB -0.133 30.135 30.300 -0.054 0.000 0.884 381 R HN 0.215 nan 8.270 nan 0.000 0.447 382 D N 1.433 121.805 120.400 -0.046 0.000 2.451 382 D HA -0.038 4.604 4.640 0.004 0.000 0.254 382 D C -1.611 174.661 176.300 -0.046 0.000 1.204 382 D CA -1.475 52.527 54.000 0.002 0.000 0.896 382 D CB 1.366 42.220 40.800 0.089 0.000 1.136 382 D HN 0.129 nan 8.370 nan 0.000 0.499 383 P HA -0.023 nan 4.420 nan 0.000 0.242 383 P C 0.273 177.242 177.300 -0.552 0.000 1.197 383 P CA 0.495 63.315 63.100 -0.466 0.000 0.765 383 P CB -0.098 31.198 31.700 -0.674 0.000 0.936 384 F N -2.232 117.773 119.950 0.090 0.000 2.661 384 F HA 0.211 4.741 4.527 0.004 0.000 0.306 384 F C 1.015 176.874 175.800 0.099 0.000 1.094 384 F CA -1.056 56.987 58.000 0.071 0.000 1.254 384 F CB -0.288 38.745 39.000 0.055 0.000 1.040 384 F HN -0.202 nan 8.300 nan 0.000 0.562 385 Y N 3.122 123.479 120.300 0.094 0.000 2.442 385 Y HA 0.310 4.863 4.550 0.004 0.000 0.330 385 Y C 0.579 176.500 175.900 0.036 0.000 1.129 385 Y CA -0.640 57.495 58.100 0.058 0.000 1.365 385 Y CB -0.079 38.394 38.460 0.022 0.000 1.233 385 Y HN 0.297 nan 8.280 nan 0.000 0.529 386 D N 0.000 120.139 120.400 -0.435 0.000 6.856 386 D HA 0.000 4.642 4.640 0.004 0.000 0.175 386 D CA 0.000 53.712 54.000 -0.480 0.000 0.868 386 D CB 0.000 40.285 40.800 -0.858 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683