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 3fy5_1_B DATA FIRST_RESID 254 DATA SEQUENCE TVTLNXEKYN FLGISIVGQS NXXXXGGIYI GSIXKGGAVA ADGRIEPGDX DATA SEQUENCE LLQVNDINFE NXSNDDAVRV LRDIVHKPGP IVLTVAKC 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.681 174.700 -0.032 0.000 1.109 254 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 254 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 255 V N 3.341 123.231 119.914 -0.040 0.000 2.378 255 V HA 0.531 4.651 4.120 -0.000 0.000 0.288 255 V C 0.236 176.307 176.094 -0.039 0.000 1.016 255 V CA -0.521 61.756 62.300 -0.039 0.000 0.840 255 V CB 1.902 33.696 31.823 -0.048 0.000 0.994 255 V HN 0.979 nan 8.190 nan 0.000 0.431 256 T N 7.126 121.664 114.554 -0.028 0.000 2.733 256 T HA 0.570 4.919 4.350 -0.000 0.000 0.294 256 T C -0.242 174.446 174.700 -0.020 0.000 0.956 256 T CA -0.086 62.001 62.100 -0.022 0.000 0.987 256 T CB 0.421 69.282 68.868 -0.013 0.000 0.920 256 T HN 0.323 nan 8.240 nan 0.000 0.470 257 L N 4.207 125.416 121.223 -0.022 0.000 2.317 257 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 257 L C 0.755 177.632 176.870 0.011 0.000 1.024 257 L CA -0.836 53.992 54.840 -0.020 0.000 0.810 257 L CB 1.316 43.347 42.059 -0.047 0.000 1.240 257 L HN 0.537 nan 8.230 nan 0.000 0.427 261 K N -0.346 120.039 120.400 -0.026 0.000 2.387 261 K HA 0.540 4.860 4.320 -0.000 0.000 0.198 261 K C 1.099 177.396 176.600 -0.504 0.000 1.022 261 K CA 0.577 56.700 56.287 -0.273 0.000 1.128 261 K CB -0.711 31.548 32.500 -0.401 0.000 0.853 261 K HN 0.572 nan 8.250 nan 0.000 0.523 262 Y N -2.049 118.272 120.300 0.036 0.000 2.820 262 Y HA 0.078 4.628 4.550 -0.000 0.000 0.261 262 Y C 2.366 178.322 175.900 0.094 0.000 1.123 262 Y CA 0.910 59.047 58.100 0.061 0.000 1.217 262 Y CB 0.861 39.355 38.460 0.057 0.000 1.432 262 Y HN 0.413 nan 8.280 nan 0.000 0.461 263 N N 0.114 118.933 118.700 0.199 0.000 2.884 263 N HA -0.286 4.454 4.740 -0.000 0.000 0.210 263 N C 0.013 175.517 175.510 -0.009 0.000 0.941 263 N CA 1.879 54.983 53.050 0.090 0.000 1.131 263 N CB -2.083 36.479 38.487 0.126 0.000 0.965 263 N HN 0.247 nan 8.380 nan 0.000 0.591 264 F N -1.277 118.734 119.950 0.103 0.000 2.588 264 F HA 0.697 5.224 4.527 -0.000 0.000 0.310 264 F C 1.293 177.104 175.800 0.018 0.000 1.082 264 F CA -0.514 57.519 58.000 0.056 0.000 0.929 264 F CB 1.748 40.780 39.000 0.053 0.000 1.254 264 F HN 0.076 nan 8.300 nan 0.000 0.455 265 L N 1.990 123.321 121.223 0.181 0.000 2.141 265 L HA 0.106 4.446 4.340 -0.000 0.000 0.209 265 L C 1.405 178.295 176.870 0.033 0.000 1.094 265 L CA 1.153 56.025 54.840 0.053 0.000 0.763 265 L CB -0.602 41.469 42.059 0.020 0.000 0.908 265 L HN 1.014 nan 8.230 nan 0.000 0.437 266 G N 1.334 110.194 108.800 0.099 0.000 2.248 266 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 266 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 266 G C -0.040 174.865 174.900 0.009 0.000 1.085 266 G CA 0.361 45.478 45.100 0.027 0.000 0.845 266 G HN 0.457 nan 8.290 nan 0.000 0.494 267 I N -2.388 118.202 120.570 0.033 0.000 2.828 267 I HA 0.898 5.068 4.170 -0.000 0.000 0.302 267 I C 0.227 176.368 176.117 0.039 0.000 1.101 267 I CA -0.706 60.607 61.300 0.022 0.000 1.031 267 I CB 2.269 40.275 38.000 0.010 0.000 1.231 267 I HN 0.354 nan 8.210 nan 0.000 0.427 268 S N 4.734 120.454 115.700 0.033 0.000 2.713 268 S HA 0.823 5.293 4.470 -0.000 0.000 0.283 268 S C -0.330 174.302 174.600 0.053 0.000 1.161 268 S CA -0.630 57.596 58.200 0.044 0.000 0.999 268 S CB 1.717 64.938 63.200 0.036 0.000 1.039 268 S HN 0.825 nan 8.310 nan 0.000 0.548 269 I N -1.206 119.404 120.570 0.067 0.000 2.608 269 I HA 0.795 4.965 4.170 -0.000 0.000 0.295 269 I C -1.204 174.971 176.117 0.097 0.000 1.049 269 I CA -1.118 60.233 61.300 0.085 0.000 1.063 269 I CB 1.995 40.052 38.000 0.094 0.000 1.248 269 I HN 0.438 nan 8.210 nan 0.000 0.424 270 V N 4.527 124.522 119.914 0.134 0.000 2.483 270 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 270 V C 0.683 176.895 176.094 0.198 0.000 1.035 270 V CA -0.320 62.066 62.300 0.143 0.000 0.896 270 V CB 1.411 33.314 31.823 0.134 0.000 0.986 270 V HN 1.015 nan 8.190 nan 0.000 0.447 271 G N 3.305 112.191 108.800 0.143 0.000 2.416 271 G HA2 0.692 4.652 3.960 -0.000 0.000 0.324 271 G HA3 0.692 4.652 3.960 -0.000 0.000 0.324 271 G C -0.994 173.987 174.900 0.135 0.000 1.194 271 G CA -0.377 44.814 45.100 0.151 0.000 0.922 271 G HN 0.634 nan 8.290 nan 0.000 0.467 272 Q N 0.291 120.203 119.800 0.187 0.000 2.451 272 Q HA 0.777 5.117 4.340 -0.000 0.000 0.281 272 Q C -0.893 175.176 176.000 0.116 0.000 1.099 272 Q CA -0.773 55.097 55.803 0.112 0.000 0.806 272 Q CB 2.800 31.558 28.738 0.033 0.000 1.419 272 Q HN 0.531 nan 8.270 nan 0.000 0.427 273 S N 0.190 115.929 115.700 0.065 0.000 2.615 273 S HA 0.568 5.038 4.470 -0.000 0.000 0.269 273 S C -1.695 172.925 174.600 0.033 0.000 1.161 273 S CA -0.772 57.460 58.200 0.052 0.000 0.817 273 S CB 1.299 64.523 63.200 0.040 0.000 1.131 273 S HN 0.792 nan 8.310 nan 0.000 0.467 280 G N -1.508 107.363 108.800 0.118 0.000 2.554 280 G HA2 0.578 4.538 3.960 -0.000 0.000 0.306 280 G HA3 0.578 4.538 3.960 -0.000 0.000 0.306 280 G C -1.763 173.146 174.900 0.015 0.000 1.320 280 G CA -0.645 44.468 45.100 0.023 0.000 0.800 280 G HN 0.694 nan 8.290 nan 0.000 0.481 281 I N 0.628 121.110 120.570 -0.147 0.000 2.377 281 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 281 I C -0.910 174.988 176.117 -0.364 0.000 0.987 281 I CA -1.067 60.193 61.300 -0.067 0.000 1.185 281 I CB 0.820 38.877 38.000 0.096 0.000 1.341 281 I HN 0.423 nan 8.210 nan 0.000 0.455 282 Y N 4.509 124.832 120.300 0.039 0.000 2.598 282 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 282 Y C 0.318 176.224 175.900 0.009 0.000 1.038 282 Y CA -1.135 56.975 58.100 0.017 0.000 1.100 282 Y CB 1.693 40.161 38.460 0.014 0.000 1.281 282 Y HN 0.222 nan 8.280 nan 0.000 0.488 283 I N 2.101 122.758 120.570 0.145 0.000 2.396 283 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 283 I C 0.905 177.075 176.117 0.089 0.000 1.056 283 I CA 0.325 61.670 61.300 0.074 0.000 1.365 283 I CB 0.307 38.325 38.000 0.031 0.000 1.407 283 I HN 0.948 nan 8.210 nan 0.000 0.509 284 G N 5.830 114.671 108.800 0.067 0.000 2.632 284 G HA2 0.114 4.073 3.960 -0.000 0.000 0.220 284 G HA3 0.114 4.073 3.960 -0.000 0.000 0.220 284 G C 0.371 175.290 174.900 0.031 0.000 1.439 284 G CA 0.357 45.489 45.100 0.054 0.000 0.934 284 G HN 0.625 nan 8.290 nan 0.000 0.536 285 S N -1.037 114.676 115.700 0.022 0.000 2.726 285 S HA 0.775 5.245 4.470 -0.000 0.000 0.308 285 S C -0.560 174.043 174.600 0.006 0.000 1.115 285 S CA -0.784 57.422 58.200 0.011 0.000 0.965 285 S CB 2.006 65.209 63.200 0.005 0.000 1.145 285 S HN 0.225 nan 8.310 nan 0.000 0.532 289 G N 1.098 109.917 108.800 0.032 0.000 2.231 289 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.206 289 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.206 289 G C 0.553 175.540 174.900 0.146 0.000 0.996 289 G CA 0.358 45.511 45.100 0.089 0.000 0.645 289 G HN 1.341 nan 8.290 nan 0.000 0.498 290 G N -0.701 108.109 108.800 0.018 0.000 2.511 290 G HA2 0.713 4.673 3.960 -0.000 0.000 0.316 290 G HA3 0.713 4.673 3.960 -0.000 0.000 0.316 290 G C 1.275 175.891 174.900 -0.474 0.000 1.210 290 G CA 0.785 45.841 45.100 -0.073 0.000 0.969 290 G HN 1.180 nan 8.290 nan 0.000 0.492 291 A N -0.646 121.707 122.820 -0.778 0.000 1.948 291 A HA -0.044 4.275 4.320 -0.000 0.000 0.220 291 A C 2.475 179.800 177.584 -0.432 0.000 1.177 291 A CA 2.125 53.587 52.037 -0.958 0.000 0.636 291 A CB -0.621 18.051 19.000 -0.548 0.000 0.815 291 A HN 0.530 nan 8.150 nan 0.000 0.449 292 V N -0.421 119.345 119.914 -0.247 0.000 2.307 292 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 292 V C 3.065 179.084 176.094 -0.124 0.000 1.045 292 V CA 1.847 64.058 62.300 -0.147 0.000 1.024 292 V CB -1.201 30.567 31.823 -0.092 0.000 0.651 292 V HN 0.625 nan 8.190 nan 0.000 0.449 293 A N 0.138 122.889 122.820 -0.116 0.000 1.908 293 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 293 A C 2.477 180.017 177.584 -0.073 0.000 1.181 293 A CA 2.249 54.242 52.037 -0.073 0.000 0.627 293 A CB -0.976 17.995 19.000 -0.048 0.000 0.818 293 A HN 0.610 nan 8.150 nan 0.000 0.445 294 A N -0.080 122.666 122.820 -0.123 0.000 1.929 294 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 294 A C 1.954 179.511 177.584 -0.044 0.000 1.211 294 A CA 2.401 54.393 52.037 -0.075 0.000 0.657 294 A CB -0.634 18.254 19.000 -0.188 0.000 0.827 294 A HN 0.648 nan 8.150 nan 0.000 0.462 295 D N -2.313 118.044 120.400 -0.072 0.000 2.346 295 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 295 D C 1.509 177.790 176.300 -0.030 0.000 1.001 295 D CA 1.329 55.304 54.000 -0.043 0.000 0.871 295 D CB -0.011 40.756 40.800 -0.055 0.000 0.943 295 D HN 0.624 nan 8.370 nan 0.000 0.518 296 G N 1.715 110.494 108.800 -0.035 0.000 2.322 296 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.264 296 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.264 296 G C 1.478 176.365 174.900 -0.021 0.000 0.992 296 G CA 0.726 45.812 45.100 -0.024 0.000 0.624 296 G HN 0.420 nan 8.290 nan 0.000 0.543 297 R N -0.176 120.310 120.500 -0.024 0.000 2.115 297 R HA 0.264 4.604 4.340 -0.000 0.000 0.226 297 R C 1.393 177.681 176.300 -0.021 0.000 1.100 297 R CA 0.658 56.747 56.100 -0.020 0.000 0.980 297 R CB 0.004 30.292 30.300 -0.021 0.000 0.875 297 R HN 0.487 nan 8.270 nan 0.000 0.445 298 I N 2.378 122.931 120.570 -0.028 0.000 2.529 298 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 298 I C 0.480 176.587 176.117 -0.016 0.000 1.082 298 I CA 0.063 61.348 61.300 -0.026 0.000 1.406 298 I CB 0.788 38.764 38.000 -0.039 0.000 1.405 298 I HN 0.227 nan 8.210 nan 0.000 0.548 299 E N 6.981 127.178 120.200 -0.006 0.000 2.378 299 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 299 E C -2.781 173.826 176.600 0.013 0.000 0.932 299 E CA -2.641 53.759 56.400 0.001 0.000 0.795 299 E CB 1.185 30.887 29.700 0.002 0.000 1.296 299 E HN 0.146 nan 8.360 nan 0.000 0.438 300 P HA 0.009 nan 4.420 nan 0.000 0.262 300 P C 0.608 177.932 177.300 0.040 0.000 1.182 300 P CA 1.899 65.014 63.100 0.025 0.000 0.761 300 P CB 0.351 32.059 31.700 0.013 0.000 0.795 301 G N 2.038 110.882 108.800 0.074 0.000 2.217 301 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 301 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 301 G C 0.299 175.313 174.900 0.191 0.000 0.990 301 G CA -0.095 45.068 45.100 0.105 0.000 0.627 301 G HN 0.471 nan 8.290 nan 0.000 0.522 305 L N 2.203 123.346 121.223 -0.133 0.000 2.202 305 L HA 0.411 4.751 4.340 -0.000 0.000 0.205 305 L C 0.629 177.496 176.870 -0.005 0.000 1.083 305 L CA 1.176 55.984 54.840 -0.054 0.000 0.790 305 L CB -0.238 41.793 42.059 -0.046 0.000 0.942 305 L HN 0.748 nan 8.230 nan 0.000 0.452 306 Q N -0.899 118.832 119.800 -0.115 0.000 2.438 306 Q HA 0.493 4.833 4.340 -0.000 0.000 0.272 306 Q C -2.075 173.808 176.000 -0.194 0.000 0.994 306 Q CA -0.306 55.461 55.803 -0.059 0.000 0.887 306 Q CB 2.425 31.164 28.738 0.001 0.000 1.432 306 Q HN -0.189 nan 8.270 nan 0.000 0.392 307 V N 3.640 123.480 119.914 -0.123 0.000 2.482 307 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 307 V C -0.571 175.528 176.094 0.009 0.000 1.026 307 V CA -0.919 61.303 62.300 -0.129 0.000 0.856 307 V CB 1.633 33.311 31.823 -0.241 0.000 1.001 307 V HN 0.942 nan 8.190 nan 0.000 0.424 308 N N 4.050 122.742 118.700 -0.012 0.000 2.722 308 N HA -0.241 4.499 4.740 -0.000 0.000 0.274 308 N C 0.810 176.337 175.510 0.029 0.000 0.987 308 N CA 2.219 55.274 53.050 0.008 0.000 0.817 308 N CB -0.877 37.619 38.487 0.016 0.000 0.921 308 N HN 1.346 nan 8.380 nan 0.000 0.565 309 D N -2.990 117.429 120.400 0.031 0.000 2.139 309 D HA -0.213 4.427 4.640 -0.000 0.000 0.166 309 D C -0.001 176.338 176.300 0.064 0.000 1.145 309 D CA 1.081 55.104 54.000 0.038 0.000 1.097 309 D CB -1.427 39.390 40.800 0.028 0.000 1.164 309 D HN 0.339 nan 8.370 nan 0.000 0.513 310 I N 1.862 122.501 120.570 0.114 0.000 2.331 310 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 310 I C 0.391 176.669 176.117 0.269 0.000 0.998 310 I CA -1.176 60.217 61.300 0.155 0.000 1.267 310 I CB 0.814 38.916 38.000 0.169 0.000 1.386 310 I HN 0.419 nan 8.210 nan 0.000 0.476 311 N N 4.684 123.480 118.700 0.160 0.000 2.497 311 N HA 0.097 4.837 4.740 -0.000 0.000 0.268 311 N C -0.066 175.559 175.510 0.191 0.000 1.171 311 N CA 0.056 53.212 53.050 0.177 0.000 0.948 311 N CB 0.906 39.432 38.487 0.065 0.000 1.069 311 N HN 0.309 nan 8.380 nan 0.000 0.460 312 F N 1.566 121.492 119.950 -0.041 0.000 2.695 312 F HA 0.222 4.748 4.527 -0.000 0.000 0.303 312 F C 1.828 177.595 175.800 -0.055 0.000 1.091 312 F CA -0.188 57.784 58.000 -0.046 0.000 1.300 312 F CB 0.243 39.209 39.000 -0.057 0.000 1.071 312 F HN 0.557 nan 8.300 nan 0.000 0.578 313 E N 0.037 120.287 120.200 0.083 0.000 2.153 313 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 313 E C 0.707 177.310 176.600 0.006 0.000 0.988 313 E CA 0.778 57.193 56.400 0.025 0.000 0.811 313 E CB 0.049 29.756 29.700 0.013 0.000 0.746 313 E HN 0.311 nan 8.360 nan 0.000 0.466 317 N N 0.963 119.679 118.700 0.027 0.000 2.459 317 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 317 N C 1.168 176.701 175.510 0.039 0.000 1.046 317 N CA 1.096 54.175 53.050 0.049 0.000 0.904 317 N CB -0.226 38.306 38.487 0.075 0.000 0.964 317 N HN 0.744 nan 8.380 nan 0.000 0.444 318 D N 0.314 120.725 120.400 0.019 0.000 2.183 318 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 318 D C 0.722 177.020 176.300 -0.003 0.000 0.962 318 D CA 0.798 54.807 54.000 0.015 0.000 0.849 318 D CB -0.345 40.462 40.800 0.012 0.000 0.978 318 D HN 0.088 nan 8.370 nan 0.000 0.488 319 D N 1.368 121.751 120.400 -0.029 0.000 2.144 319 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 319 D C 2.172 178.419 176.300 -0.089 0.000 0.984 319 D CA 1.507 55.468 54.000 -0.064 0.000 0.834 319 D CB -0.269 40.475 40.800 -0.093 0.000 0.955 319 D HN 0.364 nan 8.370 nan 0.000 0.465 320 A N 0.521 123.296 122.820 -0.076 0.000 1.898 320 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 320 A C 2.530 180.192 177.584 0.129 0.000 1.181 320 A CA 0.950 52.962 52.037 -0.042 0.000 0.620 320 A CB -0.720 18.360 19.000 0.132 0.000 0.819 320 A HN 0.130 nan 8.150 nan 0.000 0.442 321 V N 0.050 120.020 119.914 0.094 0.000 2.287 321 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 321 V C 2.705 178.840 176.094 0.070 0.000 1.053 321 V CA 2.392 64.748 62.300 0.094 0.000 1.027 321 V CB -0.752 31.113 31.823 0.070 0.000 0.646 321 V HN 0.538 nan 8.190 nan 0.000 0.447 322 R N -0.712 119.809 120.500 0.035 0.000 2.073 322 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 322 R C 2.232 178.544 176.300 0.020 0.000 1.134 322 R CA 1.519 57.629 56.100 0.017 0.000 0.952 322 R CB -0.591 29.707 30.300 -0.003 0.000 0.850 322 R HN 0.407 nan 8.270 nan 0.000 0.433 323 V N 1.819 121.740 119.914 0.012 0.000 2.255 323 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 323 V C 2.408 178.580 176.094 0.131 0.000 1.051 323 V CA 1.821 64.143 62.300 0.036 0.000 1.018 323 V CB -0.545 31.239 31.823 -0.065 0.000 0.641 323 V HN 0.306 nan 8.190 nan 0.000 0.445 324 L N -0.394 120.954 121.223 0.210 0.000 2.013 324 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 324 L C 2.777 179.680 176.870 0.056 0.000 1.073 324 L CA 2.315 57.247 54.840 0.153 0.000 0.753 324 L CB -0.676 41.467 42.059 0.140 0.000 0.890 324 L HN 0.312 nan 8.230 nan 0.000 0.432 325 R N 0.161 120.682 120.500 0.035 0.000 2.091 325 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 325 R C 1.860 178.147 176.300 -0.022 0.000 1.136 325 R CA 2.018 58.107 56.100 -0.017 0.000 0.959 325 R CB -0.173 30.117 30.300 -0.015 0.000 0.856 325 R HN 0.331 nan 8.270 nan 0.000 0.437 326 D N 0.222 120.623 120.400 0.001 0.000 2.178 326 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 326 D C 1.834 178.134 176.300 -0.001 0.000 0.980 326 D CA 1.163 55.161 54.000 -0.003 0.000 0.842 326 D CB -0.014 40.788 40.800 0.004 0.000 0.948 326 D HN 0.360 nan 8.370 nan 0.000 0.472 327 I N -0.217 120.362 120.570 0.014 0.000 2.480 327 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 327 I C 2.222 178.335 176.117 -0.006 0.000 1.124 327 I CA 0.332 61.641 61.300 0.014 0.000 1.444 327 I CB 0.295 38.319 38.000 0.039 0.000 1.098 327 I HN -0.150 nan 8.210 nan 0.000 0.428 328 V N 0.394 120.295 119.914 -0.021 0.000 2.591 328 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 328 V C 2.760 178.817 176.094 -0.063 0.000 1.053 328 V CA 2.341 64.615 62.300 -0.044 0.000 1.068 328 V CB -1.267 30.513 31.823 -0.071 0.000 0.689 328 V HN 0.686 nan 8.190 nan 0.000 0.462 329 H N 0.365 119.395 119.070 -0.067 0.000 2.556 329 H HA 0.206 4.762 4.556 -0.000 0.000 0.268 329 H C 1.119 176.423 175.328 -0.039 0.000 0.996 329 H CA 0.717 56.723 56.048 -0.070 0.000 1.157 329 H CB -0.206 29.512 29.762 -0.074 0.000 1.355 329 H HN 0.598 nan 8.280 nan 0.000 0.597 330 K N 1.246 121.631 120.400 -0.025 0.000 2.182 330 K HA 0.404 4.724 4.320 -0.000 0.000 0.262 330 K C -3.081 173.513 176.600 -0.009 0.000 0.957 330 K CA -1.828 54.450 56.287 -0.015 0.000 0.842 330 K CB 2.222 34.717 32.500 -0.009 0.000 1.099 330 K HN 0.079 nan 8.250 nan 0.000 0.438 331 P HA 0.198 nan 4.420 nan 0.000 0.268 331 P C 0.021 177.322 177.300 0.002 0.000 1.208 331 P CA 0.318 63.418 63.100 -0.001 0.000 0.777 331 P CB 0.588 32.288 31.700 -0.000 0.000 0.875 332 G N 1.472 110.275 108.800 0.007 0.000 2.340 332 G HA2 0.206 4.166 3.960 -0.000 0.000 0.527 332 G HA3 0.206 4.166 3.960 -0.000 0.000 0.527 332 G C -3.266 171.640 174.900 0.010 0.000 1.381 332 G CA -0.926 44.178 45.100 0.007 0.000 1.001 332 G HN 0.606 nan 8.290 nan 0.000 0.626 333 P HA 0.623 nan 4.420 nan 0.000 0.284 333 P C -0.463 176.837 177.300 -0.001 0.000 1.253 333 P CA -0.387 62.718 63.100 0.007 0.000 0.800 333 P CB 1.196 32.900 31.700 0.006 0.000 0.961 334 I N 2.233 122.799 120.570 -0.007 0.000 2.339 334 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 334 I C -0.038 176.061 176.117 -0.031 0.000 0.994 334 I CA -1.109 60.179 61.300 -0.019 0.000 1.191 334 I CB 1.814 39.798 38.000 -0.026 0.000 1.343 334 I HN 0.015 nan 8.210 nan 0.000 0.458 335 V N 7.805 127.699 119.914 -0.032 0.000 2.364 335 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 335 V C 0.122 176.175 176.094 -0.067 0.000 1.036 335 V CA -0.434 61.842 62.300 -0.041 0.000 0.880 335 V CB 1.008 32.815 31.823 -0.027 0.000 0.991 335 V HN 0.467 nan 8.190 nan 0.000 0.460 336 L N 4.649 125.824 121.223 -0.080 0.000 2.282 336 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 336 L C 0.323 177.136 176.870 -0.095 0.000 1.033 336 L CA -0.172 54.600 54.840 -0.115 0.000 0.807 336 L CB 1.576 43.559 42.059 -0.126 0.000 1.209 336 L HN 0.531 nan 8.230 nan 0.000 0.423 337 T N 3.292 117.783 114.554 -0.105 0.000 2.781 337 T HA 0.434 4.784 4.350 -0.000 0.000 0.305 337 T C 0.044 174.687 174.700 -0.095 0.000 1.001 337 T CA -0.473 61.580 62.100 -0.080 0.000 0.950 337 T CB 1.123 69.955 68.868 -0.060 0.000 0.955 337 T HN 0.412 nan 8.240 nan 0.000 0.471 338 V N 0.769 120.636 119.914 -0.079 0.000 3.096 338 V HA 1.047 5.167 4.120 -0.000 0.000 0.319 338 V C -0.512 175.552 176.094 -0.049 0.000 1.103 338 V CA -1.330 60.925 62.300 -0.076 0.000 1.016 338 V CB 1.592 33.374 31.823 -0.068 0.000 1.090 338 V HN 0.945 nan 8.190 nan 0.000 0.449 339 A N 1.467 124.263 122.820 -0.041 0.000 2.427 339 A HA 0.905 5.225 4.320 -0.000 0.000 0.298 339 A C -0.133 177.456 177.584 0.008 0.000 1.036 339 A CA -0.245 51.782 52.037 -0.017 0.000 0.701 339 A CB 1.260 20.249 19.000 -0.018 0.000 1.250 339 A HN 1.803 nan 8.150 nan 0.000 0.412 340 K N 0.241 120.651 120.400 0.017 0.000 2.154 340 K HA 0.627 4.947 4.320 -0.000 0.000 0.264 340 K C -0.027 176.600 176.600 0.045 0.000 1.008 340 K CA 0.027 56.336 56.287 0.036 0.000 0.937 340 K CB 0.382 nan 32.500 nan 0.000 1.002 340 K HN 1.046 nan 8.250 nan 0.000 0.469 341 C N 0.000 119.337 119.300 0.062 0.000 2.653 341 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 341 C CA 0.000 59.054 59.018 0.060 0.000 1.963 341 C CB 0.000 27.800 27.740 0.101 0.000 2.134 341 C HN 0.000 nan 8.230 nan 0.000 0.568