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 1dgw_1_X DATA FIRST_RESID 246 DATA SEQUENCE DKPFNLRSRD PIYSNNYGKL YEITPEKNSQ LRDLDILLNC LQMNEGALFV DATA SEQUENCE PHYNSRATVI LVANEGRAEV ELVGLE 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 246 D HA 0.000 nan 4.640 nan 0.000 0.000 246 D C 0.000 176.335 176.300 0.058 0.000 0.000 246 D CA 0.000 54.027 54.000 0.045 0.000 0.000 246 D CB 0.000 40.817 40.800 0.028 0.000 0.000 247 K N 3.247 123.679 120.400 0.053 0.000 2.542 247 K HA 0.095 4.418 4.320 0.005 0.000 0.276 247 K C -2.066 174.590 176.600 0.092 0.000 0.963 247 K CA -0.195 56.124 56.287 0.054 0.000 0.975 247 K CB 0.101 32.631 32.500 0.049 0.000 0.901 247 K HN 0.125 nan 8.250 nan 0.000 0.506 248 P HA 0.174 nan 4.420 nan 0.000 0.289 248 P C -0.860 176.496 177.300 0.092 0.000 1.299 248 P CA -0.278 62.817 63.100 -0.008 0.000 0.766 248 P CB 0.361 31.994 31.700 -0.111 0.000 1.226 249 F N -3.188 116.751 119.950 -0.018 0.000 2.613 249 F HA 0.549 5.078 4.527 0.004 0.000 0.310 249 F C -0.879 174.900 175.800 -0.034 0.000 1.085 249 F CA -1.244 56.742 58.000 -0.024 0.000 0.945 249 F CB 1.130 40.118 39.000 -0.020 0.000 1.298 249 F HN 0.108 nan 8.300 nan 0.000 0.455 250 N N 2.048 120.831 118.700 0.139 0.000 2.443 250 N HA 0.352 5.095 4.740 0.005 0.000 0.295 250 N C 0.387 175.944 175.510 0.079 0.000 1.076 250 N CA -0.512 52.551 53.050 0.022 0.000 0.919 250 N CB 1.900 40.373 38.487 -0.024 0.000 1.176 250 N HN 0.949 nan 8.380 nan 0.000 0.487 251 L N 2.462 123.685 121.223 -0.001 0.000 2.549 251 L HA 0.030 4.373 4.340 0.005 0.000 0.229 251 L C 1.444 178.184 176.870 -0.217 0.000 1.158 251 L CA 0.803 55.632 54.840 -0.018 0.000 0.842 251 L CB -0.036 42.005 42.059 -0.029 0.000 0.952 251 L HN 0.377 nan 8.230 nan 0.000 0.452 252 R N -1.116 119.204 120.500 -0.300 0.000 2.577 252 R HA 0.086 4.429 4.340 0.005 0.000 0.344 252 R C 1.812 177.993 176.300 -0.199 0.000 1.037 252 R CA 0.250 56.033 56.100 -0.528 0.000 1.102 252 R CB 0.439 30.356 30.300 -0.639 0.000 1.313 252 R HN 0.246 nan 8.270 nan 0.000 0.561 253 S N 0.017 115.669 115.700 -0.080 0.000 2.555 253 S HA 0.046 4.519 4.470 0.005 0.000 0.230 253 S C 0.846 175.451 174.600 0.008 0.000 0.978 253 S CA 0.248 58.438 58.200 -0.016 0.000 0.934 253 S CB 0.102 63.315 63.200 0.022 0.000 0.766 253 S HN 0.191 nan 8.310 nan 0.000 0.533 254 R N 0.672 121.187 120.500 0.026 0.000 2.919 254 R HA 0.507 4.850 4.340 0.005 0.000 0.260 254 R C -1.583 174.798 176.300 0.133 0.000 1.067 254 R CA -0.933 55.203 56.100 0.060 0.000 1.003 254 R CB 0.573 30.901 30.300 0.046 0.000 1.192 254 R HN 0.163 nan 8.270 nan 0.000 0.488 255 D N 1.935 122.393 120.400 0.096 0.000 2.382 255 D HA 0.151 4.794 4.640 0.005 0.000 0.245 255 D C -2.277 174.070 176.300 0.079 0.000 1.120 255 D CA -0.881 53.178 54.000 0.099 0.000 0.890 255 D CB 0.404 41.225 40.800 0.036 0.000 1.201 255 D HN 0.053 nan 8.370 nan 0.000 0.433 256 P HA 0.004 nan 4.420 nan 0.000 0.266 256 P C 0.852 178.038 177.300 -0.190 0.000 1.195 256 P CA -0.063 62.889 63.100 -0.247 0.000 0.768 256 P CB 0.461 31.866 31.700 -0.491 0.000 0.838 257 I N -0.375 120.023 120.570 -0.287 0.000 2.252 257 I HA -0.099 4.074 4.170 0.005 0.000 0.245 257 I C -0.032 175.869 176.117 -0.361 0.000 1.102 257 I CA 1.339 62.392 61.300 -0.412 0.000 1.385 257 I CB -0.564 36.993 38.000 -0.738 0.000 1.064 257 I HN 0.113 nan 8.210 nan 0.000 0.414 258 Y N 1.723 121.951 120.300 -0.120 0.000 2.376 258 Y HA 0.570 5.122 4.550 0.005 0.000 0.340 258 Y C -0.136 175.651 175.900 -0.189 0.000 0.965 258 Y CA -2.136 55.885 58.100 -0.131 0.000 1.078 258 Y CB 1.751 40.129 38.460 -0.136 0.000 1.193 258 Y HN 0.084 nan 8.280 nan 0.000 0.452 259 S N 1.273 116.974 115.700 0.002 0.000 2.386 259 S HA 0.257 4.730 4.470 0.005 0.000 0.152 259 S C -0.538 174.038 174.600 -0.039 0.000 1.511 259 S CA -0.917 57.238 58.200 -0.074 0.000 1.246 259 S CB 0.278 63.418 63.200 -0.100 0.000 1.338 259 S HN 0.625 nan 8.310 nan 0.000 0.409 260 N N 2.544 121.224 118.700 -0.032 0.000 2.235 260 N HA 0.246 4.989 4.740 0.005 0.000 0.267 260 N C 0.837 176.325 175.510 -0.036 0.000 1.298 260 N CA -0.121 52.926 53.050 -0.005 0.000 0.936 260 N CB 0.242 38.756 38.487 0.046 0.000 1.035 260 N HN 0.544 nan 8.380 nan 0.000 0.451 261 N N -1.504 117.165 118.700 -0.051 0.000 2.382 261 N HA 0.052 4.795 4.740 0.005 0.000 0.200 261 N C 0.716 176.042 175.510 -0.308 0.000 1.122 261 N CA 0.298 53.218 53.050 -0.217 0.000 0.870 261 N CB 0.376 38.657 38.487 -0.343 0.000 1.176 261 N HN 0.389 nan 8.380 nan 0.000 0.474 262 Y N -0.151 120.114 120.300 -0.058 0.000 2.478 262 Y HA 0.455 5.008 4.550 0.005 0.000 0.261 262 Y C 1.398 177.249 175.900 -0.082 0.000 1.127 262 Y CA 0.236 58.300 58.100 -0.060 0.000 1.288 262 Y CB 0.772 39.199 38.460 -0.056 0.000 1.084 262 Y HN -0.051 nan 8.280 nan 0.000 0.530 263 G N -0.454 108.361 108.800 0.024 0.000 2.495 263 G HA2 0.576 4.539 3.960 0.005 0.000 0.294 263 G HA3 0.576 4.539 3.960 0.005 0.000 0.294 263 G C -1.771 173.060 174.900 -0.116 0.000 1.397 263 G CA -1.127 43.934 45.100 -0.064 0.000 0.790 263 G HN -0.128 nan 8.290 nan 0.000 0.486 264 K N -0.603 119.700 120.400 -0.162 0.000 2.525 264 K HA 0.571 4.894 4.320 0.005 0.000 0.254 264 K C -1.944 174.498 176.600 -0.263 0.000 0.934 264 K CA -0.798 55.347 56.287 -0.236 0.000 0.802 264 K CB 2.941 35.258 32.500 -0.305 0.000 1.295 264 K HN 0.424 nan 8.250 nan 0.000 0.433 265 L N 2.758 123.818 121.223 -0.272 0.000 2.376 265 L HA 0.484 4.827 4.340 0.005 0.000 0.275 265 L C -1.798 174.913 176.870 -0.265 0.000 0.987 265 L CA -0.390 54.354 54.840 -0.161 0.000 0.828 265 L CB 0.920 43.002 42.059 0.038 0.000 1.249 265 L HN 0.486 nan 8.230 nan 0.000 0.409 266 Y N 2.915 123.201 120.300 -0.023 0.000 2.387 266 Y HA 0.696 5.248 4.550 0.004 0.000 0.330 266 Y C 0.008 175.890 175.900 -0.030 0.000 1.133 266 Y CA -0.370 57.709 58.100 -0.035 0.000 1.152 266 Y CB 1.691 40.148 38.460 -0.004 0.000 1.215 266 Y HN 0.622 nan 8.280 nan 0.000 0.466 267 E N 2.787 123.057 120.200 0.117 0.000 2.321 267 E HA 0.506 4.859 4.350 0.005 0.000 0.281 267 E C -1.935 174.685 176.600 0.034 0.000 0.910 267 E CA -0.416 56.017 56.400 0.055 0.000 0.770 267 E CB 1.298 30.986 29.700 -0.020 0.000 1.225 267 E HN 0.623 nan 8.360 nan 0.000 0.417 268 I N 4.189 124.781 120.570 0.037 0.000 2.382 268 I HA 0.290 4.463 4.170 0.005 0.000 0.285 268 I C 0.020 176.121 176.117 -0.026 0.000 1.007 268 I CA -0.588 60.706 61.300 -0.011 0.000 1.142 268 I CB 1.658 39.650 38.000 -0.014 0.000 1.289 268 I HN 0.523 nan 8.210 nan 0.000 0.453 269 T N 2.322 116.849 114.554 -0.046 0.000 2.945 269 T HA 0.405 4.759 4.350 0.005 0.000 0.286 269 T C -2.084 172.580 174.700 -0.060 0.000 1.025 269 T CA -2.119 59.959 62.100 -0.036 0.000 1.039 269 T CB 1.928 70.781 68.868 -0.025 0.000 1.068 269 T HN 0.190 nan 8.240 nan 0.000 0.497 270 P HA -0.104 nan 4.420 nan 0.000 0.217 270 P C 0.904 178.174 177.300 -0.050 0.000 1.148 270 P CA 1.053 64.126 63.100 -0.046 0.000 0.828 270 P CB 0.001 31.689 31.700 -0.020 0.000 0.783 271 E N -0.939 119.237 120.200 -0.040 0.000 2.418 271 E HA -0.082 4.271 4.350 0.005 0.000 0.197 271 E C 1.465 178.036 176.600 -0.049 0.000 1.026 271 E CA 0.891 57.269 56.400 -0.036 0.000 0.862 271 E CB -0.362 29.322 29.700 -0.026 0.000 0.799 271 E HN 0.323 nan 8.360 nan 0.000 0.518 272 K N -0.487 119.871 120.400 -0.070 0.000 2.391 272 K HA 0.149 4.472 4.320 0.005 0.000 0.197 272 K C 0.202 176.725 176.600 -0.129 0.000 1.087 272 K CA -0.053 56.183 56.287 -0.086 0.000 1.012 272 K CB 0.637 33.087 32.500 -0.084 0.000 0.925 272 K HN -0.056 nan 8.250 nan 0.000 0.547 273 N N -0.021 118.585 118.700 -0.157 0.000 2.310 273 N HA 0.124 4.867 4.740 0.005 0.000 0.292 273 N C -0.252 175.168 175.510 -0.150 0.000 1.049 273 N CA -0.035 52.881 53.050 -0.223 0.000 0.849 273 N CB 2.137 40.357 38.487 -0.444 0.000 1.532 273 N HN -0.241 nan 8.380 nan 0.000 0.479 274 S N 2.207 117.841 115.700 -0.111 0.000 2.406 274 S HA -0.082 4.391 4.470 0.005 0.000 0.228 274 S C 1.570 176.151 174.600 -0.031 0.000 1.020 274 S CA 0.973 59.140 58.200 -0.055 0.000 0.965 274 S CB 0.090 63.271 63.200 -0.033 0.000 0.798 274 S HN 0.620 nan 8.310 nan 0.000 0.488 275 Q N 0.699 120.483 119.800 -0.026 0.000 2.046 275 Q HA 0.022 4.365 4.340 0.005 0.000 0.200 275 Q C 2.084 178.108 176.000 0.041 0.000 0.975 275 Q CA 1.029 56.861 55.803 0.047 0.000 0.836 275 Q CB -0.336 28.504 28.738 0.170 0.000 0.896 275 Q HN 0.469 nan 8.270 nan 0.000 0.428 276 L N 0.386 121.608 121.223 -0.002 0.000 2.201 276 L HA -0.128 4.215 4.340 0.005 0.000 0.212 276 L C 2.644 179.514 176.870 0.000 0.000 1.105 276 L CA 0.705 55.553 54.840 0.013 0.000 0.775 276 L CB -0.408 41.640 42.059 -0.018 0.000 0.913 276 L HN 0.216 nan 8.230 nan 0.000 0.440 277 R N 0.600 121.089 120.500 -0.019 0.000 2.091 277 R HA -0.189 4.154 4.340 0.005 0.000 0.238 277 R C 1.419 177.719 176.300 0.000 0.000 1.136 277 R CA 1.906 57.998 56.100 -0.013 0.000 0.959 277 R CB -0.190 30.097 30.300 -0.022 0.000 0.856 277 R HN 0.375 nan 8.270 nan 0.000 0.437 278 D N 0.214 120.618 120.400 0.006 0.000 2.348 278 D HA -0.074 4.570 4.640 0.005 0.000 0.216 278 D C 1.547 177.857 176.300 0.017 0.000 0.970 278 D CA 0.797 54.804 54.000 0.012 0.000 0.889 278 D CB 0.264 41.073 40.800 0.015 0.000 0.912 278 D HN 0.371 nan 8.370 nan 0.000 0.524 279 L N -0.361 120.874 121.223 0.021 0.000 2.672 279 L HA 0.081 4.424 4.340 0.005 0.000 0.236 279 L C 0.140 177.023 176.870 0.022 0.000 1.092 279 L CA -0.136 54.718 54.840 0.025 0.000 0.887 279 L CB 0.445 42.526 42.059 0.036 0.000 1.168 279 L HN -0.187 nan 8.230 nan 0.000 0.502 280 D N 1.270 121.681 120.400 0.018 0.000 2.716 280 D HA -0.185 4.459 4.640 0.005 0.000 0.239 280 D C -0.541 175.773 176.300 0.023 0.000 1.125 280 D CA 0.480 54.490 54.000 0.016 0.000 0.681 280 D CB -0.568 40.241 40.800 0.015 0.000 1.070 280 D HN -0.014 nan 8.370 nan 0.000 0.432 281 I N 0.511 121.097 120.570 0.028 0.000 2.693 281 I HA 0.551 4.724 4.170 0.005 0.000 0.303 281 I C 0.192 176.333 176.117 0.040 0.000 1.025 281 I CA -1.030 60.294 61.300 0.039 0.000 1.086 281 I CB 1.652 39.683 38.000 0.052 0.000 1.268 281 I HN 0.138 nan 8.210 nan 0.000 0.440 282 L N 6.388 127.639 121.223 0.047 0.000 2.365 282 L HA 0.645 4.988 4.340 0.005 0.000 0.273 282 L C -1.630 175.283 176.870 0.071 0.000 1.000 282 L CA -0.220 54.650 54.840 0.050 0.000 0.819 282 L CB 1.711 43.797 42.059 0.045 0.000 1.284 282 L HN 0.408 nan 8.230 nan 0.000 0.418 283 L N 4.499 125.772 121.223 0.084 0.000 2.365 283 L HA 0.675 5.018 4.340 0.005 0.000 0.273 283 L C -1.145 175.788 176.870 0.105 0.000 1.000 283 L CA -0.736 54.166 54.840 0.104 0.000 0.819 283 L CB 2.063 44.209 42.059 0.145 0.000 1.284 283 L HN 0.865 nan 8.230 nan 0.000 0.418 284 N N 0.734 119.502 118.700 0.113 0.000 2.331 284 N HA 0.411 5.155 4.740 0.005 0.000 0.280 284 N C -1.453 174.146 175.510 0.148 0.000 1.155 284 N CA -0.656 52.474 53.050 0.133 0.000 0.822 284 N CB 1.882 40.448 38.487 0.131 0.000 1.619 284 N HN 0.491 nan 8.380 nan 0.000 0.476 285 C N 2.173 121.590 119.300 0.196 0.000 2.293 285 C HA 0.683 5.146 4.460 0.005 0.000 0.323 285 C C -0.677 174.445 174.990 0.220 0.000 1.240 285 C CA -0.755 58.386 59.018 0.205 0.000 1.497 285 C CB -1.021 26.845 27.740 0.209 0.000 2.171 285 C HN 0.759 nan 8.230 nan 0.000 0.465 286 L N 5.461 126.776 121.223 0.153 0.000 2.312 286 L HA 0.581 4.924 4.340 0.005 0.000 0.281 286 L C -0.177 176.737 176.870 0.073 0.000 1.070 286 L CA 0.665 55.564 54.840 0.098 0.000 0.805 286 L CB 1.255 43.388 42.059 0.124 0.000 1.174 286 L HN 0.818 nan 8.230 nan 0.000 0.434 287 Q N 5.212 125.020 119.800 0.014 0.000 2.292 287 Q HA 0.652 4.995 4.340 0.005 0.000 0.270 287 Q C -1.791 174.191 176.000 -0.031 0.000 1.024 287 Q CA -0.462 55.352 55.803 0.018 0.000 0.768 287 Q CB 1.512 30.281 28.738 0.052 0.000 1.250 287 Q HN 0.772 nan 8.270 nan 0.000 0.447 288 M N 2.641 122.237 119.600 -0.008 0.000 2.446 288 M HA 0.459 4.942 4.480 0.005 0.000 0.294 288 M C -0.894 175.416 176.300 0.016 0.000 1.158 288 M CA -0.947 54.347 55.300 -0.011 0.000 0.899 288 M CB 2.207 34.798 32.600 -0.016 0.000 1.687 288 M HN 0.576 nan 8.290 nan 0.000 0.455 289 N N 1.459 120.177 118.700 0.029 0.000 2.424 289 N HA 0.117 4.860 4.740 0.005 0.000 0.257 289 N C -0.604 174.935 175.510 0.048 0.000 1.250 289 N CA -0.205 52.866 53.050 0.036 0.000 0.946 289 N CB 0.693 39.203 38.487 0.038 0.000 1.175 289 N HN 0.635 nan 8.380 nan 0.000 0.477 290 E N -0.304 119.921 120.200 0.042 0.000 2.376 290 E HA 0.168 4.521 4.350 0.005 0.000 0.266 290 E C 0.661 177.294 176.600 0.054 0.000 1.009 290 E CA 0.427 56.852 56.400 0.041 0.000 0.902 290 E CB 0.087 29.806 29.700 0.032 0.000 0.972 290 E HN 0.747 nan 8.360 nan 0.000 0.439 291 G N 2.637 111.465 108.800 0.046 0.000 2.225 291 G HA2 -0.324 3.639 3.960 0.005 0.000 0.254 291 G HA3 -0.324 3.639 3.960 0.005 0.000 0.254 291 G C 0.327 175.250 174.900 0.038 0.000 0.988 291 G CA 0.110 45.236 45.100 0.044 0.000 0.625 291 G HN 0.879 nan 8.290 nan 0.000 0.527 292 A N -0.223 122.630 122.820 0.056 0.000 2.386 292 A HA 0.726 5.049 4.320 0.005 0.000 0.248 292 A C -0.059 177.526 177.584 0.002 0.000 1.082 292 A CA 0.720 52.774 52.037 0.028 0.000 0.789 292 A CB 0.951 20.002 19.000 0.085 0.000 1.025 292 A HN 1.649 nan 8.150 nan 0.000 0.490 293 L N 1.752 122.952 121.223 -0.038 0.000 2.381 293 L HA 0.607 4.950 4.340 0.005 0.000 0.274 293 L C -1.251 175.673 176.870 0.090 0.000 0.988 293 L CA -0.452 54.401 54.840 0.023 0.000 0.824 293 L CB 1.438 43.493 42.059 -0.006 0.000 1.263 293 L HN 0.580 nan 8.230 nan 0.000 0.410 294 F N 6.567 126.513 119.950 -0.007 0.000 2.423 294 F HA 0.329 4.859 4.527 0.005 0.000 0.356 294 F C 0.425 176.245 175.800 0.034 0.000 1.170 294 F CA -0.927 57.075 58.000 0.003 0.000 1.163 294 F CB 0.323 39.364 39.000 0.069 0.000 1.318 294 F HN 0.409 nan 8.300 nan 0.000 0.569 295 V N 5.616 125.697 119.914 0.280 0.000 2.953 295 V HA 0.101 4.224 4.120 0.005 0.000 0.304 295 V C -1.996 174.190 176.094 0.152 0.000 1.138 295 V CA -1.486 60.892 62.300 0.129 0.000 1.266 295 V CB -0.565 31.287 31.823 0.049 0.000 0.923 295 V HN 0.612 nan 8.190 nan 0.000 0.505 296 P HA 0.142 nan 4.420 nan 0.000 0.261 296 P C -0.512 176.851 177.300 0.105 0.000 1.183 296 P CA 0.806 63.938 63.100 0.054 0.000 0.761 296 P CB 0.071 31.785 31.700 0.023 0.000 0.785 297 H N 1.591 120.594 119.070 -0.112 0.000 2.905 297 H HA 0.557 5.116 4.556 0.005 0.000 0.280 297 H C -1.254 174.059 175.328 -0.025 0.000 1.445 297 H CA -0.862 55.106 56.048 -0.134 0.000 1.165 297 H CB 0.911 30.528 29.762 -0.243 0.000 1.857 297 H HN 0.528 nan 8.280 nan 0.000 0.567 298 Y N -0.963 119.270 120.300 -0.112 0.000 2.609 298 Y HA 0.523 5.075 4.550 0.003 0.000 0.336 298 Y C -1.621 174.270 175.900 -0.015 0.000 1.129 298 Y CA -1.181 56.829 58.100 -0.150 0.000 1.040 298 Y CB 1.252 39.652 38.460 -0.099 0.000 1.310 298 Y HN 0.538 nan 8.280 nan 0.000 0.460 299 N N 1.072 119.888 118.700 0.193 0.000 2.399 299 N HA 0.191 4.934 4.740 0.005 0.000 0.295 299 N C 0.369 176.021 175.510 0.238 0.000 1.048 299 N CA 0.227 53.365 53.050 0.146 0.000 0.886 299 N CB 2.139 40.685 38.487 0.099 0.000 1.185 299 N HN 0.900 nan 8.380 nan 0.000 0.487 300 S N 2.594 118.407 115.700 0.188 0.000 2.368 300 S HA -0.056 4.417 4.470 0.005 0.000 0.224 300 S C 1.264 175.929 174.600 0.109 0.000 1.029 300 S CA 0.791 59.105 58.200 0.190 0.000 0.988 300 S CB 0.189 63.475 63.200 0.143 0.000 0.838 300 S HN 0.591 nan 8.310 nan 0.000 0.462 301 R N 0.610 121.158 120.500 0.079 0.000 2.383 301 R HA 0.467 4.811 4.340 0.005 0.000 0.205 301 R C 0.555 176.882 176.300 0.044 0.000 0.875 301 R CA 0.477 56.608 56.100 0.052 0.000 1.039 301 R CB 0.176 30.501 30.300 0.042 0.000 1.267 301 R HN 0.367 nan 8.270 nan 0.000 0.635 302 A N 1.695 124.545 122.820 0.050 0.000 2.388 302 A HA 0.373 4.696 4.320 0.005 0.000 0.257 302 A C -0.261 177.347 177.584 0.042 0.000 1.095 302 A CA 0.318 52.382 52.037 0.045 0.000 0.791 302 A CB 0.552 19.581 19.000 0.050 0.000 1.029 302 A HN 0.027 nan 8.150 nan 0.000 0.489 303 T N 2.424 116.998 114.554 0.034 0.000 2.756 303 T HA 0.453 4.806 4.350 0.005 0.000 0.290 303 T C -0.291 174.428 174.700 0.032 0.000 0.985 303 T CA -0.212 61.904 62.100 0.027 0.000 0.955 303 T CB 0.720 69.599 68.868 0.019 0.000 0.930 303 T HN 0.410 nan 8.240 nan 0.000 0.451 304 V N 5.597 125.531 119.914 0.034 0.000 2.432 304 V HA 0.409 4.533 4.120 0.005 0.000 0.275 304 V C 0.287 176.403 176.094 0.038 0.000 1.043 304 V CA -0.751 61.576 62.300 0.044 0.000 0.925 304 V CB 1.125 32.983 31.823 0.058 0.000 0.985 304 V HN 0.797 nan 8.190 nan 0.000 0.466 305 I N 5.946 126.540 120.570 0.041 0.000 2.297 305 I HA 0.299 4.472 4.170 0.005 0.000 0.291 305 I C -0.235 175.910 176.117 0.046 0.000 1.033 305 I CA -0.090 61.232 61.300 0.037 0.000 1.253 305 I CB 0.786 38.806 38.000 0.033 0.000 1.396 305 I HN 0.363 nan 8.210 nan 0.000 0.476 306 L N 7.450 128.701 121.223 0.046 0.000 2.264 306 L HA 0.432 4.775 4.340 0.005 0.000 0.289 306 L C -0.484 176.416 176.870 0.050 0.000 1.044 306 L CA -0.665 54.210 54.840 0.058 0.000 0.807 306 L CB 1.598 43.696 42.059 0.065 0.000 1.192 306 L HN 0.295 nan 8.230 nan 0.000 0.425 307 V N 3.580 123.526 119.914 0.053 0.000 2.347 307 V HA 0.396 4.519 4.120 0.005 0.000 0.280 307 V C 0.509 176.632 176.094 0.048 0.000 1.021 307 V CA -0.715 61.612 62.300 0.044 0.000 0.847 307 V CB 1.481 33.326 31.823 0.038 0.000 0.990 307 V HN 0.841 nan 8.190 nan 0.000 0.444 308 A N 3.607 126.452 122.820 0.042 0.000 2.347 308 A HA 0.378 4.701 4.320 0.005 0.000 0.287 308 A C 0.858 178.463 177.584 0.035 0.000 1.199 308 A CA -0.154 51.909 52.037 0.043 0.000 0.851 308 A CB -0.071 18.952 19.000 0.039 0.000 1.118 308 A HN 0.853 nan 8.150 nan 0.000 0.525 309 N N 1.945 120.667 118.700 0.037 0.000 2.428 309 N HA 0.029 4.772 4.740 0.005 0.000 0.181 309 N C -0.193 175.333 175.510 0.026 0.000 1.028 309 N CA 1.052 54.120 53.050 0.029 0.000 0.877 309 N CB 0.348 38.854 38.487 0.030 0.000 1.064 309 N HN 0.753 nan 8.380 nan 0.000 0.434 310 E N -0.652 119.566 120.200 0.030 0.000 2.274 310 E HA 0.540 4.893 4.350 0.005 0.000 0.269 310 E C -0.642 175.976 176.600 0.030 0.000 0.891 310 E CA -0.552 55.864 56.400 0.026 0.000 0.784 310 E CB 1.807 31.522 29.700 0.024 0.000 1.225 310 E HN 0.392 nan 8.360 nan 0.000 0.412 311 G N 2.326 111.142 108.800 0.026 0.000 2.566 311 G HA2 -0.162 3.801 3.960 0.005 0.000 0.599 311 G HA3 -0.162 3.801 3.960 0.005 0.000 0.599 311 G C -0.975 173.942 174.900 0.030 0.000 1.292 311 G CA -1.045 44.072 45.100 0.028 0.000 0.922 311 G HN 0.424 nan 8.290 nan 0.000 0.514 312 R N -0.526 119.992 120.500 0.030 0.000 2.778 312 R HA 0.813 5.156 4.340 0.005 0.000 0.277 312 R C -0.010 176.313 176.300 0.038 0.000 0.977 312 R CA -0.052 56.067 56.100 0.031 0.000 0.950 312 R CB 2.079 32.394 30.300 0.026 0.000 1.165 312 R HN 1.506 nan 8.270 nan 0.000 0.474 313 A N 1.729 124.574 122.820 0.041 0.000 2.455 313 A HA 0.351 4.674 4.320 0.005 0.000 0.300 313 A C -1.197 176.414 177.584 0.045 0.000 1.040 313 A CA -0.774 51.293 52.037 0.050 0.000 0.697 313 A CB 1.390 20.430 19.000 0.066 0.000 1.265 313 A HN 0.729 nan 8.150 nan 0.000 0.407 314 E N 1.213 121.440 120.200 0.044 0.000 2.089 314 E HA 0.386 4.739 4.350 0.005 0.000 0.284 314 E C -0.905 175.721 176.600 0.042 0.000 1.023 314 E CA -0.344 56.077 56.400 0.036 0.000 0.819 314 E CB 1.977 31.695 29.700 0.030 0.000 1.076 314 E HN 0.411 nan 8.360 nan 0.000 0.396 315 V N 3.577 123.512 119.914 0.034 0.000 2.581 315 V HA 0.293 4.416 4.120 0.005 0.000 0.303 315 V C -0.907 175.194 176.094 0.011 0.000 1.041 315 V CA -0.462 61.856 62.300 0.030 0.000 0.907 315 V CB 1.690 33.530 31.823 0.029 0.000 0.994 315 V HN 0.625 nan 8.190 nan 0.000 0.442 316 E N 5.423 125.623 120.200 0.000 0.000 2.191 316 E HA 0.413 4.766 4.350 0.005 0.000 0.263 316 E C -1.572 175.010 176.600 -0.030 0.000 0.881 316 E CA -0.679 55.715 56.400 -0.011 0.000 0.757 316 E CB 2.402 32.098 29.700 -0.007 0.000 1.147 316 E HN 0.536 nan 8.360 nan 0.000 0.414 317 L N 3.533 124.739 121.223 -0.030 0.000 2.341 317 L HA 0.401 4.745 4.340 0.005 0.000 0.278 317 L C -1.316 175.532 176.870 -0.038 0.000 1.005 317 L CA -0.790 54.025 54.840 -0.042 0.000 0.818 317 L CB 1.775 43.813 42.059 -0.035 0.000 1.259 317 L HN 0.255 nan 8.230 nan 0.000 0.418 318 V N 5.139 125.025 119.914 -0.047 0.000 2.384 318 V HA 0.871 4.994 4.120 0.005 0.000 0.287 318 V C 0.525 176.588 176.094 -0.051 0.000 1.020 318 V CA -0.075 62.199 62.300 -0.044 0.000 0.850 318 V CB 0.884 32.681 31.823 -0.044 0.000 0.987 318 V HN 0.933 nan 8.190 nan 0.000 0.436 319 G N 3.303 112.077 108.800 -0.043 0.000 2.816 319 G HA2 0.704 4.667 3.960 0.005 0.000 0.288 319 G HA3 0.704 4.667 3.960 0.005 0.000 0.288 319 G C -1.851 173.023 174.900 -0.043 0.000 1.334 319 G CA -0.727 44.345 45.100 -0.046 0.000 0.978 319 G HN 0.493 nan 8.290 nan 0.000 0.493 320 L N 1.047 122.244 121.223 -0.044 0.000 2.401 320 L HA 0.551 4.894 4.340 0.005 0.000 0.263 320 L C -0.591 176.260 176.870 -0.031 0.000 1.004 320 L CA -0.705 54.112 54.840 -0.039 0.000 0.881 320 L CB 0.903 42.934 42.059 -0.047 0.000 1.219 320 L HN 0.458 nan 8.230 nan 0.000 0.441 321 E N 0.000 120.185 120.200 -0.025 0.000 2.725 321 E HA 0.000 4.353 4.350 0.005 0.000 0.291 321 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 321 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440