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 1fgy_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 0.000 174.447 174.700 -0.421 0.000 1.109 261 T CA 0.000 61.883 62.100 -0.361 0.000 1.349 261 T CB 0.000 68.341 68.868 -0.878 0.000 0.612 262 F N 2.886 122.881 119.950 0.076 0.000 2.797 262 F HA 0.401 4.929 4.527 0.002 0.000 0.302 262 F C 0.604 176.460 175.800 0.093 0.000 1.130 262 F CA -0.725 57.294 58.000 0.030 0.000 1.387 262 F CB -0.170 38.835 39.000 0.009 0.000 1.107 262 F HN 0.274 nan 8.300 nan 0.000 0.577 263 F N -0.582 119.401 119.950 0.056 0.000 2.384 263 F HA 0.469 4.998 4.527 0.003 0.000 0.338 263 F C 0.534 176.352 175.800 0.030 0.000 1.103 263 F CA -1.265 56.762 58.000 0.045 0.000 1.157 263 F CB 0.449 39.459 39.000 0.016 0.000 1.167 263 F HN -0.064 nan 8.300 nan 0.000 0.529 264 N N 0.852 119.411 118.700 -0.235 0.000 2.780 264 N HA -0.130 4.611 4.740 0.002 0.000 0.247 264 N C -2.731 172.643 175.510 -0.226 0.000 1.076 264 N CA 0.638 53.498 53.050 -0.316 0.000 0.688 264 N CB -1.642 36.477 38.487 -0.613 0.000 0.957 264 N HN 0.638 nan 8.380 nan 0.000 0.551 265 P HA 0.203 nan 4.420 nan 0.000 0.274 265 P C 0.163 177.426 177.300 -0.063 0.000 1.231 265 P CA -0.111 62.969 63.100 -0.033 0.000 0.790 265 P CB 1.030 32.756 31.700 0.044 0.000 0.951 266 D N 0.699 121.064 120.400 -0.058 0.000 2.289 266 D HA 0.014 4.656 4.640 0.002 0.000 0.207 266 D C 0.998 177.197 176.300 -0.169 0.000 0.966 266 D CA 1.108 55.049 54.000 -0.099 0.000 0.868 266 D CB 0.726 41.479 40.800 -0.079 0.000 0.943 266 D HN 0.425 nan 8.370 nan 0.000 0.514 267 R N -0.115 120.275 120.500 -0.184 0.000 2.728 267 R HA 0.168 4.509 4.340 0.002 0.000 0.259 267 R C -1.784 174.355 176.300 -0.269 0.000 1.057 267 R CA -0.402 55.471 56.100 -0.378 0.000 0.908 267 R CB 1.491 31.307 30.300 -0.807 0.000 1.259 267 R HN -0.212 nan 8.270 nan 0.000 0.472 268 E N 0.991 121.016 120.200 -0.292 0.000 2.340 268 E HA 0.689 5.041 4.350 0.002 0.000 0.273 268 E C -1.014 175.339 176.600 -0.412 0.000 0.891 268 E CA -0.998 55.233 56.400 -0.281 0.000 0.757 268 E CB 2.533 32.141 29.700 -0.153 0.000 1.231 268 E HN 0.832 nan 8.360 nan 0.000 0.439 269 G N 0.993 109.298 108.800 -0.825 0.000 2.340 269 G HA2 0.186 4.147 3.960 0.002 0.000 0.300 269 G HA3 0.186 4.147 3.960 0.002 0.000 0.300 269 G C -2.007 172.710 174.900 -0.305 0.000 1.488 269 G CA -1.127 43.653 45.100 -0.533 0.000 0.878 269 G HN 0.365 nan 8.290 nan 0.000 0.618 270 W N -0.057 121.352 121.300 0.182 0.000 2.238 270 W HA 0.683 5.344 4.660 0.002 0.000 0.321 270 W C 0.502 177.097 176.519 0.126 0.000 1.293 270 W CA -0.300 57.221 57.345 0.294 0.000 1.204 270 W CB 0.993 30.663 29.460 0.351 0.000 1.167 270 W HN 0.352 nan 8.180 nan 0.000 0.553 271 L N 3.357 124.828 121.223 0.414 0.000 2.465 271 L HA 0.461 4.803 4.340 0.002 0.000 0.257 271 L C -0.735 176.264 176.870 0.215 0.000 0.988 271 L CA -1.178 53.694 54.840 0.053 0.000 0.827 271 L CB 1.695 43.402 42.059 -0.588 0.000 1.397 271 L HN 0.174 nan 8.230 nan 0.000 0.410 272 L N 2.458 123.740 121.223 0.098 0.000 2.295 272 L HA 0.523 4.865 4.340 0.002 0.000 0.285 272 L C -0.480 176.578 176.870 0.313 0.000 1.035 272 L CA -0.637 54.337 54.840 0.223 0.000 0.806 272 L CB 1.565 43.688 42.059 0.107 0.000 1.214 272 L HN 0.590 nan 8.230 nan 0.000 0.426 273 K N 2.986 123.594 120.400 0.347 0.000 2.324 273 K HA 0.609 4.930 4.320 0.002 0.000 0.253 273 K C -1.138 175.440 176.600 -0.037 0.000 0.932 273 K CA -0.954 55.431 56.287 0.163 0.000 0.799 273 K CB 2.574 35.132 32.500 0.097 0.000 1.154 273 K HN 0.224 nan 8.250 nan 0.000 0.425 274 L N 2.412 123.333 121.223 -0.503 0.000 2.326 274 L HA 0.386 4.728 4.340 0.002 0.000 0.278 274 L C 0.444 177.122 176.870 -0.321 0.000 1.092 274 L CA 0.603 54.905 54.840 -0.898 0.000 0.810 274 L CB 1.113 42.365 42.059 -1.345 0.000 1.153 274 L HN 0.922 nan 8.230 nan 0.000 0.439 275 G N 2.904 111.530 108.800 -0.291 0.000 2.716 275 G HA2 0.354 4.316 3.960 0.002 0.000 0.251 275 G HA3 0.354 4.316 3.960 0.002 0.000 0.251 275 G C 0.587 175.222 174.900 -0.441 0.000 1.224 275 G CA -0.037 44.957 45.100 -0.176 0.000 0.891 275 G HN 0.991 nan 8.290 nan 0.000 0.561 276 G N -0.559 107.844 108.800 -0.661 0.000 2.535 276 G HA2 -0.020 3.942 3.960 0.002 0.000 0.210 276 G HA3 -0.020 3.942 3.960 0.002 0.000 0.210 276 G C 1.640 176.236 174.900 -0.507 0.000 1.593 276 G CA 0.257 44.710 45.100 -1.078 0.000 0.948 276 G HN 0.546 nan 8.290 nan 0.000 0.476 277 R N -0.637 119.673 120.500 -0.317 0.000 2.070 277 R HA 0.010 4.351 4.340 0.002 0.000 0.233 277 R C 0.649 176.845 176.300 -0.173 0.000 1.137 277 R CA 0.585 56.566 56.100 -0.199 0.000 0.945 277 R CB -0.592 29.631 30.300 -0.129 0.000 0.845 277 R HN 0.197 nan 8.270 nan 0.000 0.430 278 V N 3.315 123.136 119.914 -0.156 0.000 2.408 278 V HA 0.055 4.177 4.120 0.002 0.000 0.267 278 V C 0.184 176.178 176.094 -0.166 0.000 1.047 278 V CA -0.196 62.030 62.300 -0.124 0.000 0.937 278 V CB 1.374 33.149 31.823 -0.080 0.000 0.999 278 V HN 0.127 nan 8.190 nan 0.000 0.472 279 K N 4.299 124.599 120.400 -0.167 0.000 2.480 279 K HA 0.198 4.519 4.320 0.002 0.000 0.241 279 K C 0.475 176.949 176.600 -0.210 0.000 1.261 279 K CA -0.022 56.130 56.287 -0.225 0.000 1.193 279 K CB -0.229 32.153 32.500 -0.197 0.000 1.598 279 K HN 0.858 nan 8.250 nan 0.000 0.278 280 T N -2.482 111.956 114.554 -0.194 0.000 2.856 280 T HA 0.491 4.843 4.350 0.002 0.000 0.283 280 T C -0.320 174.305 174.700 -0.125 0.000 1.008 280 T CA -0.882 61.159 62.100 -0.098 0.000 0.997 280 T CB 1.017 69.878 68.868 -0.012 0.000 0.992 280 T HN 0.258 nan 8.240 nan 0.000 0.454 281 W N 2.172 123.472 121.300 0.001 0.000 2.316 281 W HA 0.545 5.207 4.660 0.002 0.000 0.311 281 W C 0.468 176.999 176.519 0.020 0.000 1.217 281 W CA -0.638 56.710 57.345 0.005 0.000 1.199 281 W CB 1.012 30.468 29.460 -0.006 0.000 1.202 281 W HN 0.283 nan 8.180 nan 0.000 0.528 282 K N 3.149 123.715 120.400 0.276 0.000 2.427 282 K HA 0.365 4.687 4.320 0.002 0.000 0.252 282 K C -0.806 175.932 176.600 0.231 0.000 0.931 282 K CA -1.385 55.021 56.287 0.197 0.000 0.793 282 K CB 2.298 34.878 32.500 0.134 0.000 1.211 282 K HN 0.487 nan 8.250 nan 0.000 0.426 283 R N 2.718 123.340 120.500 0.204 0.000 2.234 283 R HA 0.229 4.571 4.340 0.002 0.000 0.324 283 R C -0.530 176.017 176.300 0.413 0.000 1.054 283 R CA -0.248 56.011 56.100 0.265 0.000 0.912 283 R CB 0.505 30.868 30.300 0.104 0.000 1.030 283 R HN 0.400 nan 8.270 nan 0.000 0.455 284 R N 3.907 124.745 120.500 0.564 0.000 2.744 284 R HA 0.176 4.518 4.340 0.002 0.000 0.279 284 R C -1.140 175.504 176.300 0.573 0.000 0.977 284 R CA -0.671 55.727 56.100 0.497 0.000 0.906 284 R CB 1.390 31.759 30.300 0.114 0.000 1.197 284 R HN 0.722 nan 8.270 nan 0.000 0.463 285 W N 4.713 126.018 121.300 0.009 0.000 2.358 285 W HA 0.314 4.976 4.660 0.003 0.000 0.307 285 W C -1.394 175.143 176.519 0.030 0.000 1.203 285 W CA -0.351 56.799 57.345 -0.326 0.000 1.279 285 W CB 0.373 29.403 29.460 -0.716 0.000 1.264 285 W HN 0.371 nan 8.180 nan 0.000 0.474 286 F N 5.934 125.657 119.950 -0.379 0.000 2.397 286 F HA 0.488 5.018 4.527 0.003 0.000 0.331 286 F C 0.372 176.082 175.800 -0.150 0.000 1.090 286 F CA -0.573 57.343 58.000 -0.141 0.000 1.065 286 F CB 1.258 40.102 39.000 -0.260 0.000 1.184 286 F HN 0.027 nan 8.300 nan 0.000 0.499 287 I N 4.433 125.213 120.570 0.350 0.000 2.468 287 I HA 0.214 4.386 4.170 0.002 0.000 0.285 287 I C -1.388 175.003 176.117 0.458 0.000 1.039 287 I CA -0.875 60.624 61.300 0.332 0.000 1.074 287 I CB 1.917 40.117 38.000 0.334 0.000 1.228 287 I HN 0.277 nan 8.210 nan 0.000 0.436 288 L N 6.959 128.409 121.223 0.377 0.000 2.260 288 L HA 0.664 5.005 4.340 0.002 0.000 0.289 288 L C -0.247 176.750 176.870 0.212 0.000 1.057 288 L CA 0.806 55.837 54.840 0.317 0.000 0.811 288 L CB 1.079 43.290 42.059 0.254 0.000 1.184 288 L HN 0.690 nan 8.230 nan 0.000 0.429 289 T N 2.608 117.310 114.554 0.247 0.000 2.957 289 T HA 0.322 4.673 4.350 0.002 0.000 0.336 289 T C -1.048 173.749 174.700 0.162 0.000 1.462 289 T CA -0.371 61.819 62.100 0.151 0.000 1.073 289 T CB 0.719 69.665 68.868 0.130 0.000 1.319 289 T HN 0.655 nan 8.240 nan 0.000 0.485 290 D N 2.888 123.327 120.400 0.065 0.000 2.751 290 D HA -0.207 4.435 4.640 0.002 0.000 0.233 290 D C 0.566 176.915 176.300 0.082 0.000 1.149 290 D CA 1.639 55.679 54.000 0.067 0.000 0.682 290 D CB -1.515 39.340 40.800 0.093 0.000 1.068 290 D HN 0.914 nan 8.370 nan 0.000 0.429 291 N N -1.535 117.204 118.700 0.064 0.000 2.735 291 N HA -0.268 4.473 4.740 0.002 0.000 0.248 291 N C -1.024 174.519 175.510 0.054 0.000 1.083 291 N CA 1.076 54.155 53.050 0.049 0.000 0.703 291 N CB -1.140 37.370 38.487 0.038 0.000 1.005 291 N HN 0.452 nan 8.380 nan 0.000 0.550 292 C N 0.284 119.636 119.300 0.087 0.000 2.898 292 C HA 0.583 5.044 4.460 0.002 0.000 0.304 292 C C 0.220 175.281 174.990 0.119 0.000 1.237 292 C CA -0.823 58.210 59.018 0.026 0.000 1.529 292 C CB 1.965 29.644 27.740 -0.101 0.000 2.021 292 C HN 0.273 nan 8.230 nan 0.000 0.474 293 L N 2.637 123.896 121.223 0.059 0.000 2.277 293 L HA 0.429 4.771 4.340 0.002 0.000 0.284 293 L C -1.134 175.837 176.870 0.169 0.000 1.028 293 L CA -0.223 54.755 54.840 0.230 0.000 0.835 293 L CB 0.367 42.570 42.059 0.241 0.000 1.215 293 L HN 0.657 nan 8.230 nan 0.000 0.425 294 Y N 3.069 123.494 120.300 0.208 0.000 2.334 294 Y HA 0.418 4.969 4.550 0.002 0.000 0.328 294 Y C -0.168 175.670 175.900 -0.104 0.000 1.130 294 Y CA -0.390 57.715 58.100 0.008 0.000 1.163 294 Y CB 1.290 39.837 38.460 0.144 0.000 1.207 294 Y HN 0.384 nan 8.280 nan 0.000 0.471 295 Y N 0.109 120.164 120.300 -0.409 0.000 2.477 295 Y HA 0.814 5.366 4.550 0.003 0.000 0.347 295 Y C -1.956 173.619 175.900 -0.542 0.000 0.981 295 Y CA -2.107 55.608 58.100 -0.641 0.000 1.033 295 Y CB 1.151 38.832 38.460 -1.298 0.000 1.245 295 Y HN 0.324 nan 8.280 nan 0.000 0.455 296 F N 1.025 120.914 119.950 -0.102 0.000 2.561 296 F HA 0.408 4.936 4.527 0.002 0.000 0.321 296 F C 1.273 177.070 175.800 -0.005 0.000 1.065 296 F CA -1.171 56.792 58.000 -0.062 0.000 0.934 296 F CB 2.317 41.301 39.000 -0.026 0.000 1.215 296 F HN 0.792 nan 8.300 nan 0.000 0.471 297 E N 1.339 121.593 120.200 0.090 0.000 2.046 297 E HA -0.083 4.269 4.350 0.002 0.000 0.190 297 E C -0.689 175.780 176.600 -0.217 0.000 0.982 297 E CA 1.293 57.605 56.400 -0.147 0.000 0.800 297 E CB 0.182 29.653 29.700 -0.382 0.000 0.756 297 E HN 0.624 nan 8.360 nan 0.000 0.449 298 Y N -1.024 119.429 120.300 0.256 0.000 2.462 298 Y HA 0.190 4.741 4.550 0.002 0.000 0.346 298 Y C 1.262 177.134 175.900 -0.046 0.000 0.976 298 Y CA -0.991 57.222 58.100 0.188 0.000 1.044 298 Y CB 2.091 40.627 38.460 0.127 0.000 1.230 298 Y HN -0.205 nan 8.280 nan 0.000 0.455 299 T N -0.575 113.898 114.554 -0.136 0.000 2.685 299 T HA -0.219 4.133 4.350 0.002 0.000 0.268 299 T C 1.703 176.071 174.700 -0.552 0.000 1.034 299 T CA 2.418 64.066 62.100 -0.753 0.000 1.149 299 T CB -0.347 67.852 68.868 -1.114 0.000 0.860 299 T HN 0.878 nan 8.240 nan 0.000 0.449 300 T N -0.573 113.818 114.554 -0.272 0.000 3.129 300 T HA 0.089 4.441 4.350 0.002 0.000 0.251 300 T C 0.207 174.842 174.700 -0.108 0.000 1.117 300 T CA -0.315 61.662 62.100 -0.205 0.000 1.034 300 T CB -0.269 68.520 68.868 -0.132 0.000 0.968 300 T HN 0.064 nan 8.240 nan 0.000 0.526 301 D N 2.174 122.554 120.400 -0.033 0.000 2.488 301 D HA 0.133 4.774 4.640 0.002 0.000 0.238 301 D C 1.055 177.406 176.300 0.084 0.000 1.138 301 D CA 0.103 54.163 54.000 0.101 0.000 0.873 301 D CB 1.153 42.109 40.800 0.260 0.000 1.183 301 D HN 0.322 nan 8.370 nan 0.000 0.458 302 K N 1.282 121.744 120.400 0.104 0.000 2.062 302 K HA -0.030 4.292 4.320 0.002 0.000 0.205 302 K C 0.394 177.117 176.600 0.206 0.000 1.051 302 K CA 0.674 57.029 56.287 0.114 0.000 0.941 302 K CB 0.260 32.812 32.500 0.086 0.000 0.719 302 K HN 0.420 nan 8.250 nan 0.000 0.440 303 E N 1.403 121.712 120.200 0.183 0.000 2.191 303 E HA 0.250 4.601 4.350 0.002 0.000 0.278 303 E C -2.503 174.090 176.600 -0.010 0.000 0.972 303 E CA -2.407 54.064 56.400 0.118 0.000 0.804 303 E CB 1.384 31.118 29.700 0.056 0.000 1.110 303 E HN -0.046 nan 8.360 nan 0.000 0.394 304 P HA 0.145 nan 4.420 nan 0.000 0.274 304 P C 0.536 177.504 177.300 -0.554 0.000 1.231 304 P CA -0.282 62.217 63.100 -1.003 0.000 0.790 304 P CB 0.847 32.079 31.700 -0.780 0.000 0.951 305 R N 1.416 121.530 120.500 -0.644 0.000 2.127 305 R HA 0.238 4.579 4.340 0.002 0.000 0.217 305 R C 0.603 176.518 176.300 -0.642 0.000 1.074 305 R CA 1.245 57.075 56.100 -0.449 0.000 0.991 305 R CB -0.476 29.661 30.300 -0.272 0.000 0.895 305 R HN 0.668 nan 8.270 nan 0.000 0.450 306 G N -1.091 106.991 108.800 -1.195 0.000 2.623 306 G HA2 0.472 4.433 3.960 0.002 0.000 0.290 306 G HA3 0.472 4.433 3.960 0.002 0.000 0.290 306 G C -1.825 172.530 174.900 -0.907 0.000 1.437 306 G CA -0.518 43.925 45.100 -1.095 0.000 0.798 306 G HN 0.136 nan 8.290 nan 0.000 0.488 307 I N 0.047 120.330 120.570 -0.477 0.000 2.569 307 I HA 0.622 4.793 4.170 0.002 0.000 0.290 307 I C -1.368 174.596 176.117 -0.255 0.000 1.088 307 I CA -1.348 59.669 61.300 -0.473 0.000 1.047 307 I CB 1.776 39.412 38.000 -0.607 0.000 1.237 307 I HN 0.379 nan 8.210 nan 0.000 0.421 308 I N 8.951 129.383 120.570 -0.229 0.000 2.464 308 I HA 0.379 4.550 4.170 0.002 0.000 0.277 308 I C -2.435 173.591 176.117 -0.152 0.000 1.040 308 I CA -1.907 59.276 61.300 -0.197 0.000 1.153 308 I CB 1.352 39.140 38.000 -0.354 0.000 1.274 308 I HN 0.312 nan 8.210 nan 0.000 0.469 309 P HA 0.131 nan 4.420 nan 0.000 0.268 309 P C 0.542 177.825 177.300 -0.028 0.000 1.204 309 P CA 0.017 63.080 63.100 -0.061 0.000 0.768 309 P CB 0.803 32.483 31.700 -0.033 0.000 0.842 310 L N 1.157 122.376 121.223 -0.006 0.000 2.529 310 L HA 0.115 4.456 4.340 0.002 0.000 0.223 310 L C 1.203 178.089 176.870 0.026 0.000 1.113 310 L CA 0.234 55.076 54.840 0.004 0.000 0.861 310 L CB -0.336 41.727 42.059 0.006 0.000 1.012 310 L HN 0.439 nan 8.230 nan 0.000 0.461 311 E N 1.442 121.670 120.200 0.047 0.000 2.465 311 E HA -0.130 4.222 4.350 0.002 0.000 0.260 311 E C 0.225 176.871 176.600 0.076 0.000 0.980 311 E CA 0.245 56.696 56.400 0.085 0.000 0.927 311 E CB 0.249 30.009 29.700 0.100 0.000 0.934 311 E HN 0.243 nan 8.360 nan 0.000 0.459 312 N N 1.602 120.365 118.700 0.104 0.000 2.980 312 N HA -0.200 4.542 4.740 0.002 0.000 0.219 312 N C -0.550 174.969 175.510 0.015 0.000 0.883 312 N CA 1.007 54.096 53.050 0.066 0.000 1.018 312 N CB -1.261 37.256 38.487 0.050 0.000 1.041 312 N HN 0.361 nan 8.380 nan 0.000 0.592 313 L N 0.488 121.711 121.223 -0.001 0.000 2.416 313 L HA 0.577 4.918 4.340 0.002 0.000 0.262 313 L C 0.759 177.539 176.870 -0.150 0.000 1.093 313 L CA -0.275 54.513 54.840 -0.087 0.000 0.801 313 L CB 1.390 43.423 42.059 -0.043 0.000 1.191 313 L HN -0.070 nan 8.230 nan 0.000 0.459 314 S N 0.321 115.807 115.700 -0.357 0.000 2.667 314 S HA 0.672 5.144 4.470 0.002 0.000 0.292 314 S C -0.925 173.548 174.600 -0.212 0.000 1.126 314 S CA -0.532 57.457 58.200 -0.351 0.000 0.881 314 S CB 2.461 65.329 63.200 -0.553 0.000 1.132 314 S HN 0.446 nan 8.310 nan 0.000 0.492 315 I N 1.622 122.208 120.570 0.027 0.000 2.608 315 I HA 0.657 4.829 4.170 0.002 0.000 0.295 315 I C -1.281 175.015 176.117 0.298 0.000 1.049 315 I CA -0.803 60.614 61.300 0.195 0.000 1.063 315 I CB 1.442 39.468 38.000 0.043 0.000 1.248 315 I HN 0.787 nan 8.210 nan 0.000 0.424 316 R N 4.766 125.473 120.500 0.345 0.000 2.626 316 R HA 0.514 4.856 4.340 0.002 0.000 0.274 316 R C -1.499 174.922 176.300 0.202 0.000 1.031 316 R CA -0.925 55.313 56.100 0.230 0.000 0.898 316 R CB 1.521 31.916 30.300 0.158 0.000 1.222 316 R HN 0.429 nan 8.270 nan 0.000 0.455 317 E N 1.398 121.684 120.200 0.142 0.000 2.373 317 E HA 0.337 4.688 4.350 0.002 0.000 0.263 317 E C -0.178 176.485 176.600 0.106 0.000 1.073 317 E CA -0.589 55.901 56.400 0.151 0.000 0.894 317 E CB 1.740 31.501 29.700 0.103 0.000 1.008 317 E HN 0.466 nan 8.360 nan 0.000 0.420 318 V N -0.525 119.453 119.914 0.106 0.000 3.147 318 V HA 0.525 4.647 4.120 0.002 0.000 0.306 318 V C -1.038 175.091 176.094 0.059 0.000 1.209 318 V CA -1.123 61.215 62.300 0.064 0.000 1.023 318 V CB 1.533 33.389 31.823 0.055 0.000 1.059 318 V HN 0.488 nan 8.190 nan 0.000 0.435 319 L N 1.923 123.171 121.223 0.041 0.000 2.307 319 L HA 0.673 5.015 4.340 0.002 0.000 0.284 319 L C -0.710 176.184 176.870 0.039 0.000 1.023 319 L CA -0.116 54.744 54.840 0.034 0.000 0.810 319 L CB 1.679 43.751 42.059 0.023 0.000 1.231 319 L HN 0.921 nan 8.230 nan 0.000 0.423 320 D N 2.674 123.096 120.400 0.036 0.000 2.252 320 D HA 0.390 5.031 4.640 0.002 0.000 0.245 320 D C -1.672 174.643 176.300 0.024 0.000 1.009 320 D CA -1.418 52.615 54.000 0.056 0.000 0.870 320 D CB 2.296 43.145 40.800 0.082 0.000 1.251 320 D HN 0.228 nan 8.370 nan 0.000 0.460 321 P HA -0.056 nan 4.420 nan 0.000 0.218 321 P C 0.906 178.201 177.300 -0.010 0.000 1.149 321 P CA 0.661 63.772 63.100 0.018 0.000 0.817 321 P CB 0.332 32.053 31.700 0.035 0.000 0.785 322 R N -1.378 119.103 120.500 -0.031 0.000 2.320 322 R HA 0.103 4.445 4.340 0.002 0.000 0.193 322 R C -0.061 176.125 176.300 -0.190 0.000 0.885 322 R CA 0.425 56.468 56.100 -0.095 0.000 1.085 322 R CB 0.470 30.716 30.300 -0.089 0.000 1.253 322 R HN -0.020 nan 8.270 nan 0.000 0.636 323 K N 3.182 123.406 120.400 -0.293 0.000 2.234 323 K HA 0.355 4.676 4.320 0.002 0.000 0.282 323 K C -2.250 174.213 176.600 -0.228 0.000 1.039 323 K CA -2.107 53.930 56.287 -0.416 0.000 0.928 323 K CB 1.489 33.445 32.500 -0.907 0.000 1.039 323 K HN 0.220 nan 8.250 nan 0.000 0.470 324 P HA 0.207 nan 4.420 nan 0.000 0.283 324 P C -0.815 176.445 177.300 -0.066 0.000 1.278 324 P CA -0.456 62.590 63.100 -0.091 0.000 0.834 324 P CB 0.488 32.145 31.700 -0.071 0.000 1.150 325 N N -2.045 116.651 118.700 -0.007 0.000 2.688 325 N HA -0.126 4.616 4.740 0.002 0.000 0.258 325 N C -0.468 175.077 175.510 0.059 0.000 1.016 325 N CA 0.618 53.697 53.050 0.048 0.000 0.747 325 N CB -2.352 36.170 38.487 0.058 0.000 0.895 325 N HN 0.396 nan 8.380 nan 0.000 0.543 326 C N 0.836 120.167 119.300 0.052 0.000 2.358 326 C HA 0.901 5.363 4.460 0.002 0.000 0.354 326 C C 0.525 175.606 174.990 0.152 0.000 1.183 326 C CA -0.655 58.372 59.018 0.015 0.000 2.150 326 C CB 0.478 28.230 27.740 0.020 0.000 2.361 326 C HN 0.492 nan 8.230 nan 0.000 0.535 327 F N -0.615 119.365 119.950 0.050 0.000 2.711 327 F HA 0.768 5.297 4.527 0.002 0.000 0.313 327 F C -0.988 174.853 175.800 0.069 0.000 1.141 327 F CA -1.026 57.006 58.000 0.053 0.000 0.941 327 F CB 1.001 40.027 39.000 0.043 0.000 1.349 327 F HN 0.451 nan 8.300 nan 0.000 0.464 328 E N 1.601 122.003 120.200 0.336 0.000 2.293 328 E HA 0.571 4.922 4.350 0.002 0.000 0.270 328 E C -1.584 175.266 176.600 0.416 0.000 0.879 328 E CA -0.949 55.603 56.400 0.254 0.000 0.756 328 E CB 3.135 32.930 29.700 0.159 0.000 1.208 328 E HN 0.579 nan 8.360 nan 0.000 0.428 329 L N 3.580 125.018 121.223 0.358 0.000 2.307 329 L HA 0.549 4.890 4.340 0.002 0.000 0.282 329 L C -0.751 176.351 176.870 0.386 0.000 1.051 329 L CA -0.691 54.342 54.840 0.322 0.000 0.804 329 L CB 0.254 42.447 42.059 0.223 0.000 1.197 329 L HN 0.611 nan 8.230 nan 0.000 0.431 330 Y N 0.893 121.275 120.300 0.137 0.000 2.656 330 Y HA 0.440 4.992 4.550 0.002 0.000 0.334 330 Y C -1.040 174.921 175.900 0.100 0.000 1.179 330 Y CA -1.392 56.777 58.100 0.115 0.000 1.050 330 Y CB 1.333 39.845 38.460 0.087 0.000 1.308 330 Y HN 0.401 nan 8.280 nan 0.000 0.456 331 N N 3.627 122.379 118.700 0.087 0.000 2.462 331 N HA 0.317 5.058 4.740 0.002 0.000 0.242 331 N C -1.911 173.636 175.510 0.062 0.000 1.010 331 N CA -2.672 50.379 53.050 0.001 0.000 0.939 331 N CB 1.417 39.961 38.487 0.094 0.000 1.127 331 N HN 0.610 nan 8.380 nan 0.000 0.509 332 P HA -0.119 nan 4.420 nan 0.000 0.217 332 P C 1.079 178.383 177.300 0.007 0.000 1.151 332 P CA 1.022 64.165 63.100 0.072 0.000 0.828 332 P CB 0.236 31.920 31.700 -0.026 0.000 0.788 333 S N -1.457 114.174 115.700 -0.115 0.000 2.423 333 S HA -0.114 4.358 4.470 0.002 0.000 0.231 333 S C 0.868 175.165 174.600 -0.505 0.000 1.014 333 S CA 0.628 58.633 58.200 -0.325 0.000 0.965 333 S CB -0.984 61.948 63.200 -0.447 0.000 0.785 333 S HN 0.226 nan 8.310 nan 0.000 0.495 334 H N 1.580 120.683 119.070 0.053 0.000 2.917 334 H HA 0.428 4.985 4.556 0.002 0.000 0.279 334 H C -0.888 174.481 175.328 0.069 0.000 1.211 334 H CA -0.755 55.323 56.048 0.051 0.000 1.534 334 H CB 0.610 30.395 29.762 0.037 0.000 1.581 334 H HN 0.349 nan 8.280 nan 0.000 0.510 335 K N 0.265 120.763 120.400 0.162 0.000 2.485 335 K HA 0.162 4.484 4.320 0.002 0.000 0.277 335 K C 1.139 177.802 176.600 0.106 0.000 0.990 335 K CA 0.944 57.307 56.287 0.126 0.000 0.994 335 K CB 0.525 33.077 32.500 0.086 0.000 0.906 335 K HN 0.896 nan 8.250 nan 0.000 0.488 336 G N 1.514 110.366 108.800 0.086 0.000 2.196 336 G HA2 -0.366 3.595 3.960 0.002 0.000 0.268 336 G HA3 -0.366 3.595 3.960 0.002 0.000 0.268 336 G C 0.091 175.026 174.900 0.059 0.000 0.975 336 G CA 0.549 45.683 45.100 0.056 0.000 0.648 336 G HN 0.654 nan 8.290 nan 0.000 0.538 337 Q N 0.537 120.393 119.800 0.093 0.000 2.288 337 Q HA 0.509 4.851 4.340 0.002 0.000 0.258 337 Q C 0.692 176.741 176.000 0.082 0.000 0.957 337 Q CA -0.665 55.187 55.803 0.082 0.000 0.919 337 Q CB 1.001 29.811 28.738 0.119 0.000 1.185 337 Q HN 0.217 nan 8.270 nan 0.000 0.408 338 V N 6.010 125.958 119.914 0.056 0.000 2.644 338 V HA -0.103 4.018 4.120 0.002 0.000 0.305 338 V C 0.622 176.773 176.094 0.095 0.000 1.053 338 V CA 0.648 62.985 62.300 0.062 0.000 1.186 338 V CB 0.066 31.914 31.823 0.041 0.000 0.895 338 V HN 0.728 nan 8.190 nan 0.000 0.490 339 I N 5.608 126.259 120.570 0.135 0.000 2.441 339 I HA 0.187 4.358 4.170 0.002 0.000 0.287 339 I C 0.747 176.963 176.117 0.164 0.000 1.049 339 I CA -0.267 61.139 61.300 0.177 0.000 1.381 339 I CB 0.622 38.802 38.000 0.300 0.000 1.409 339 I HN 0.530 nan 8.210 nan 0.000 0.523 340 K N 6.284 126.752 120.400 0.113 0.000 2.412 340 K HA 0.480 4.802 4.320 0.002 0.000 0.284 340 K C -0.775 175.875 176.600 0.082 0.000 1.046 340 K CA 0.238 56.574 56.287 0.081 0.000 0.999 340 K CB 0.508 33.039 32.500 0.051 0.000 0.941 340 K HN 0.818 nan 8.250 nan 0.000 0.474 341 A N 3.181 126.051 122.820 0.084 0.000 2.566 341 A HA 0.504 4.825 4.320 0.002 0.000 0.290 341 A C -1.702 175.912 177.584 0.050 0.000 1.071 341 A CA -0.734 51.342 52.037 0.065 0.000 0.658 341 A CB 1.125 20.219 19.000 0.158 0.000 1.285 341 A HN 0.738 nan 8.150 nan 0.000 0.427 342 C N 1.376 120.680 119.300 0.005 0.000 2.686 342 C HA 0.910 5.372 4.460 0.002 0.000 0.318 342 C C -1.299 173.662 174.990 -0.048 0.000 1.160 342 C CA -0.369 58.643 59.018 -0.011 0.000 1.396 342 C CB 1.433 29.152 27.740 -0.036 0.000 1.924 342 C HN 1.236 nan 8.230 nan 0.000 0.471 343 K N 2.666 123.052 120.400 -0.023 0.000 2.522 343 K HA 0.688 5.009 4.320 0.002 0.000 0.275 343 K C -0.830 175.744 176.600 -0.043 0.000 1.006 343 K CA -0.109 56.140 56.287 -0.063 0.000 0.890 343 K CB 1.230 33.748 32.500 0.031 0.000 1.475 343 K HN 0.800 nan 8.250 nan 0.000 0.441 344 T N -1.233 113.282 114.554 -0.064 0.000 2.943 344 T HA 0.548 4.900 4.350 0.002 0.000 0.284 344 T C -0.324 174.371 174.700 -0.008 0.000 1.015 344 T CA -0.647 61.432 62.100 -0.035 0.000 1.042 344 T CB 1.438 70.278 68.868 -0.047 0.000 1.055 344 T HN 0.458 nan 8.240 nan 0.000 0.500 345 E N 0.026 120.226 120.200 0.001 0.000 2.244 345 E HA 0.549 4.901 4.350 0.002 0.000 0.266 345 E C 1.020 177.626 176.600 0.011 0.000 0.914 345 E CA -0.934 55.472 56.400 0.010 0.000 0.794 345 E CB 1.915 31.622 29.700 0.011 0.000 1.210 345 E HN 0.776 nan 8.360 nan 0.000 0.414 346 A N 1.979 124.808 122.820 0.016 0.000 1.978 346 A HA -0.230 4.092 4.320 0.002 0.000 0.220 346 A C 1.302 178.896 177.584 0.018 0.000 1.170 346 A CA 2.249 54.298 52.037 0.019 0.000 0.636 346 A CB -0.553 18.462 19.000 0.024 0.000 0.810 346 A HN 0.606 nan 8.150 nan 0.000 0.448 347 D N -2.490 117.919 120.400 0.015 0.000 2.363 347 D HA 0.271 4.912 4.640 0.002 0.000 0.226 347 D C 1.177 177.485 176.300 0.012 0.000 1.020 347 D CA 1.127 55.135 54.000 0.013 0.000 0.892 347 D CB -0.426 40.380 40.800 0.011 0.000 0.900 347 D HN 0.808 nan 8.370 nan 0.000 0.531 348 G N -0.312 108.494 108.800 0.011 0.000 2.201 348 G HA2 -0.266 3.695 3.960 0.002 0.000 0.212 348 G HA3 -0.266 3.695 3.960 0.002 0.000 0.212 348 G C 0.263 175.167 174.900 0.007 0.000 0.994 348 G CA -0.324 44.782 45.100 0.010 0.000 0.644 348 G HN 0.404 nan 8.290 nan 0.000 0.508 349 R N -0.014 120.489 120.500 0.006 0.000 2.590 349 R HA 0.480 4.821 4.340 0.002 0.000 0.274 349 R C -0.124 176.177 176.300 0.002 0.000 1.061 349 R CA 0.105 56.208 56.100 0.005 0.000 1.081 349 R CB 1.244 31.548 30.300 0.006 0.000 0.984 349 R HN 0.079 nan 8.270 nan 0.000 0.448 350 V N 5.008 124.922 119.914 0.001 0.000 2.326 350 V HA 0.317 4.439 4.120 0.002 0.000 0.281 350 V C -0.207 175.888 176.094 0.002 0.000 1.015 350 V CA -0.539 61.759 62.300 -0.003 0.000 0.823 350 V CB 1.182 33.003 31.823 -0.004 0.000 1.009 350 V HN 0.584 nan 8.190 nan 0.000 0.436 351 V N 1.518 121.435 119.914 0.005 0.000 3.074 351 V HA 0.694 4.815 4.120 0.002 0.000 0.314 351 V C -0.290 175.818 176.094 0.023 0.000 1.117 351 V CA -1.123 61.185 62.300 0.013 0.000 1.014 351 V CB 2.051 33.883 31.823 0.016 0.000 1.057 351 V HN 0.706 nan 8.190 nan 0.000 0.438 352 E N 1.031 121.248 120.200 0.028 0.000 2.373 352 E HA 0.498 4.849 4.350 0.002 0.000 0.263 352 E C 0.526 177.169 176.600 0.071 0.000 1.073 352 E CA 0.176 56.602 56.400 0.044 0.000 0.894 352 E CB 1.093 30.814 29.700 0.036 0.000 1.008 352 E HN 1.094 nan 8.360 nan 0.000 0.420 353 G N 1.200 110.069 108.800 0.116 0.000 2.606 353 G HA2 -0.009 3.953 3.960 0.002 0.000 0.252 353 G HA3 -0.009 3.953 3.960 0.002 0.000 0.252 353 G C 0.210 175.185 174.900 0.126 0.000 1.206 353 G CA -0.430 44.779 45.100 0.182 0.000 0.861 353 G HN 0.553 nan 8.290 nan 0.000 0.561 354 N N -0.755 118.002 118.700 0.096 0.000 2.235 354 N HA 0.052 4.793 4.740 0.002 0.000 0.231 354 N C -0.151 175.303 175.510 -0.093 0.000 1.177 354 N CA -0.106 52.934 53.050 -0.017 0.000 0.874 354 N CB 0.367 38.807 38.487 -0.078 0.000 1.097 354 N HN 0.533 nan 8.380 nan 0.000 0.518 355 H N 0.684 119.646 119.070 -0.180 0.000 2.610 355 H HA 0.100 4.657 4.556 0.002 0.000 0.336 355 H C 1.430 176.648 175.328 -0.185 0.000 1.087 355 H CA 0.014 55.860 56.048 -0.336 0.000 1.405 355 H CB 2.348 31.552 29.762 -0.929 0.000 1.460 355 H HN -0.104 nan 8.280 nan 0.000 0.538 356 V N 1.278 121.167 119.914 -0.042 0.000 3.307 356 V HA 0.097 4.219 4.120 0.002 0.000 0.253 356 V C 0.786 176.915 176.094 0.058 0.000 1.149 356 V CA 0.332 62.643 62.300 0.018 0.000 1.112 356 V CB 0.025 31.847 31.823 -0.001 0.000 0.777 356 V HN 0.450 nan 8.190 nan 0.000 0.464 357 V N -3.191 116.723 119.914 0.001 0.000 3.120 357 V HA 0.675 4.796 4.120 0.002 0.000 0.303 357 V C -1.699 174.356 176.094 -0.064 0.000 1.238 357 V CA -1.027 61.308 62.300 0.059 0.000 1.008 357 V CB 1.889 33.747 31.823 0.058 0.000 1.064 357 V HN 0.146 nan 8.190 nan 0.000 0.434 358 Y N 1.810 122.142 120.300 0.052 0.000 2.464 358 Y HA 0.636 5.187 4.550 0.002 0.000 0.326 358 Y C 0.498 176.339 175.900 -0.097 0.000 0.969 358 Y CA -0.359 57.699 58.100 -0.069 0.000 1.270 358 Y CB 1.612 39.966 38.460 -0.178 0.000 1.103 358 Y HN 0.776 nan 8.280 nan 0.000 0.491 359 R N 4.426 124.901 120.500 -0.041 0.000 2.234 359 R HA 0.483 4.824 4.340 0.002 0.000 0.324 359 R C -1.195 175.027 176.300 -0.130 0.000 1.054 359 R CA -0.224 55.821 56.100 -0.092 0.000 0.912 359 R CB 0.325 30.569 30.300 -0.094 0.000 1.030 359 R HN 0.519 nan 8.270 nan 0.000 0.455 360 I N 2.360 122.733 120.570 -0.329 0.000 2.530 360 I HA 0.241 4.412 4.170 0.002 0.000 0.297 360 I C -0.231 175.624 176.117 -0.436 0.000 1.011 360 I CA -0.520 60.491 61.300 -0.483 0.000 1.107 360 I CB 1.812 39.139 38.000 -1.123 0.000 1.285 360 I HN 0.565 nan 8.210 nan 0.000 0.436 361 S N 4.076 119.655 115.700 -0.201 0.000 2.552 361 S HA 0.809 5.281 4.470 0.002 0.000 0.314 361 S C -0.376 174.128 174.600 -0.160 0.000 1.099 361 S CA -0.411 57.669 58.200 -0.201 0.000 1.070 361 S CB 1.168 64.180 63.200 -0.313 0.000 0.998 361 S HN 0.753 nan 8.310 nan 0.000 0.474 362 A N 5.598 128.378 122.820 -0.067 0.000 2.293 362 A HA 0.681 5.002 4.320 0.002 0.000 0.302 362 A C -1.884 175.730 177.584 0.050 0.000 1.119 362 A CA -1.699 50.355 52.037 0.029 0.000 0.823 362 A CB 0.061 19.169 19.000 0.180 0.000 1.097 362 A HN 0.657 nan 8.150 nan 0.000 0.491 363 P HA -0.047 nan 4.420 nan 0.000 0.222 363 P C 0.205 177.550 177.300 0.076 0.000 1.147 363 P CA 1.778 64.934 63.100 0.093 0.000 0.790 363 P CB 0.144 31.939 31.700 0.158 0.000 0.780 364 S N -5.431 110.327 115.700 0.096 0.000 2.588 364 S HA 0.437 4.908 4.470 0.002 0.000 0.269 364 S C -2.643 172.008 174.600 0.086 0.000 1.157 364 S CA -1.479 56.767 58.200 0.076 0.000 0.824 364 S CB 1.475 64.721 63.200 0.077 0.000 1.126 364 S HN -0.322 nan 8.310 nan 0.000 0.464 365 P HA -0.021 nan 4.420 nan 0.000 0.216 365 P C 0.934 178.276 177.300 0.070 0.000 1.153 365 P CA 1.358 64.496 63.100 0.064 0.000 0.848 365 P CB 0.031 31.756 31.700 0.042 0.000 0.787 366 E N -0.147 120.090 120.200 0.061 0.000 2.077 366 E HA -0.181 4.171 4.350 0.002 0.000 0.193 366 E C 1.929 178.571 176.600 0.071 0.000 0.989 366 E CA 1.218 57.648 56.400 0.051 0.000 0.800 366 E CB -0.785 28.938 29.700 0.039 0.000 0.746 366 E HN 0.398 nan 8.360 nan 0.000 0.452 367 E N 0.406 120.677 120.200 0.118 0.000 2.150 367 E HA -0.181 4.171 4.350 0.002 0.000 0.193 367 E C 1.922 178.702 176.600 0.300 0.000 0.985 367 E CA 0.798 57.317 56.400 0.198 0.000 0.814 367 E CB -0.021 29.838 29.700 0.266 0.000 0.752 367 E HN 0.119 nan 8.360 nan 0.000 0.466 368 K N 1.399 121.939 120.400 0.233 0.000 2.026 368 K HA -0.234 4.088 4.320 0.002 0.000 0.208 368 K C 2.132 178.798 176.600 0.109 0.000 1.048 368 K CA 1.541 57.977 56.287 0.249 0.000 0.929 368 K CB 0.026 32.656 32.500 0.217 0.000 0.713 368 K HN 0.019 nan 8.250 nan 0.000 0.439 369 E N 0.605 120.842 120.200 0.062 0.000 2.051 369 E HA -0.230 4.121 4.350 0.002 0.000 0.192 369 E C 1.703 178.282 176.600 -0.034 0.000 0.991 369 E CA 1.581 57.980 56.400 -0.002 0.000 0.799 369 E CB 0.075 29.776 29.700 0.002 0.000 0.748 369 E HN 0.389 nan 8.360 nan 0.000 0.449 370 E N -0.134 120.050 120.200 -0.027 0.000 2.051 370 E HA -0.158 4.193 4.350 0.002 0.000 0.192 370 E C 0.459 176.964 176.600 -0.159 0.000 0.991 370 E CA 0.730 57.061 56.400 -0.114 0.000 0.799 370 E CB -0.172 29.431 29.700 -0.161 0.000 0.748 370 E HN 0.253 nan 8.360 nan 0.000 0.449 374 S N 1.771 117.395 115.700 -0.128 0.000 2.368 374 S HA -0.049 4.423 4.470 0.002 0.000 0.225 374 S C 1.892 176.446 174.600 -0.076 0.000 1.030 374 S CA 1.339 59.461 58.200 -0.130 0.000 0.999 374 S CB -0.136 62.935 63.200 -0.215 0.000 0.844 374 S HN 0.180 nan 8.310 nan 0.000 0.459 375 I N 1.167 121.714 120.570 -0.037 0.000 2.179 375 I HA -0.170 4.001 4.170 0.002 0.000 0.242 375 I C 2.484 178.560 176.117 -0.069 0.000 1.088 375 I CA 1.004 62.294 61.300 -0.016 0.000 1.357 375 I CB -0.226 37.775 38.000 0.003 0.000 1.051 375 I HN 0.102 nan 8.210 nan 0.000 0.409 376 K N 0.979 121.322 120.400 -0.095 0.000 2.057 376 K HA -0.105 4.216 4.320 0.002 0.000 0.207 376 K C 2.192 178.707 176.600 -0.141 0.000 1.049 376 K CA 1.626 57.845 56.287 -0.114 0.000 0.931 376 K CB -0.580 31.860 32.500 -0.101 0.000 0.714 376 K HN 0.331 nan 8.250 nan 0.000 0.440 377 A N 0.588 123.335 122.820 -0.121 0.000 1.933 377 A HA -0.163 4.159 4.320 0.002 0.000 0.218 377 A C 2.424 179.927 177.584 -0.135 0.000 1.175 377 A CA 2.235 54.196 52.037 -0.126 0.000 0.628 377 A CB -0.671 18.265 19.000 -0.106 0.000 0.814 377 A HN 0.334 nan 8.150 nan 0.000 0.444 378 S N -0.369 115.265 115.700 -0.110 0.000 2.356 378 S HA -0.123 4.349 4.470 0.002 0.000 0.223 378 S C 1.917 176.441 174.600 -0.127 0.000 1.032 378 S CA 1.446 59.591 58.200 -0.093 0.000 1.005 378 S CB -0.511 62.663 63.200 -0.045 0.000 0.867 378 S HN 0.487 nan 8.310 nan 0.000 0.449 379 I N 1.050 121.525 120.570 -0.158 0.000 2.226 379 I HA -0.149 4.023 4.170 0.002 0.000 0.245 379 I C 2.538 178.360 176.117 -0.492 0.000 1.100 379 I CA 1.286 62.449 61.300 -0.230 0.000 1.374 379 I CB -0.393 37.485 38.000 -0.202 0.000 1.057 379 I HN 0.287 nan 8.210 nan 0.000 0.413 380 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31.176 31.700 -0.872 0.000 0.780 384 F N -3.586 116.409 119.950 0.076 0.000 2.639 384 F HA 0.197 4.725 4.527 0.002 0.000 0.300 384 F C 0.899 176.759 175.800 0.100 0.000 1.109 384 F CA -1.061 56.978 58.000 0.066 0.000 1.335 384 F CB -0.742 38.284 39.000 0.044 0.000 1.014 384 F HN -0.147 nan 8.300 nan 0.000 0.537 385 Y N 3.271 123.598 120.300 0.045 0.000 2.717 385 Y HA 0.003 4.554 4.550 0.002 0.000 0.330 385 Y C 0.754 176.673 175.900 0.031 0.000 1.217 385 Y CA -0.186 57.930 58.100 0.026 0.000 1.506 385 Y CB 0.042 38.491 38.460 -0.019 0.000 1.268 385 Y HN 0.256 nan 8.280 nan 0.000 0.561 386 D N 0.000 120.147 120.400 -0.422 0.000 6.856 386 D HA 0.000 4.641 4.640 0.002 0.000 0.175 386 D CA 0.000 53.741 54.000 -0.431 0.000 0.868 386 D CB 0.000 40.375 40.800 -0.709 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683