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 1trp_1_B DATA FIRST_RESID 201 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNWEGFDF DATA SEQUENCE SVSSPYYEYP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.560 177.584 -0.041 0.000 1.274 201 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 201 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 202 c N 1.048 119.619 118.600 -0.049 0.000 2.435 202 c HA 0.344 4.915 4.570 0.002 0.000 0.375 202 c C 1.418 175.454 174.090 -0.090 0.000 1.281 202 c CA -0.140 56.160 56.329 -0.048 0.000 1.963 202 c CB 0.115 42.595 42.510 -0.049 0.000 2.490 202 c HN 0.627 nan 8.230 nan 0.000 0.557 203 D N 0.262 120.598 120.400 -0.107 0.000 2.137 203 D HA -0.002 4.639 4.640 0.002 0.000 0.202 203 D C -0.392 175.545 176.300 -0.605 0.000 0.970 203 D CA 1.621 55.416 54.000 -0.342 0.000 0.837 203 D CB 0.244 40.863 40.800 -0.302 0.000 0.981 203 D HN 0.660 nan 8.370 nan 0.000 0.475 204 Y N -0.648 119.684 120.300 0.052 0.000 2.373 204 Y HA 0.279 4.830 4.550 0.001 0.000 0.336 204 Y C 0.031 175.968 175.900 0.063 0.000 0.979 204 Y CA -0.912 57.231 58.100 0.071 0.000 1.080 204 Y CB 2.227 40.756 38.460 0.115 0.000 1.190 204 Y HN -0.378 nan 8.280 nan 0.000 0.446 205 T N 2.527 117.164 114.554 0.138 0.000 2.864 205 T HA 0.473 4.824 4.350 0.002 0.000 0.310 205 T C -1.162 173.575 174.700 0.062 0.000 1.040 205 T CA -0.389 61.734 62.100 0.038 0.000 0.977 205 T CB -0.468 68.390 68.868 -0.015 0.000 0.976 205 T HN 0.724 nan 8.240 nan 0.000 0.459 206 c N 5.107 123.746 118.600 0.065 0.000 2.203 206 c HA 0.797 5.368 4.570 0.002 0.000 0.325 206 c C 1.872 175.988 174.090 0.043 0.000 1.156 206 c CA 0.264 56.651 56.329 0.097 0.000 1.597 206 c CB -0.851 41.783 42.510 0.207 0.000 2.148 206 c HN 1.359 nan 8.230 nan 0.000 0.472 207 G N 4.463 113.287 108.800 0.040 0.000 2.677 207 G HA2 -0.322 3.639 3.960 0.002 0.000 0.321 207 G HA3 -0.322 3.639 3.960 0.002 0.000 0.321 207 G C 1.076 175.972 174.900 -0.005 0.000 1.181 207 G CA 0.769 45.885 45.100 0.026 0.000 0.965 207 G HN 0.780 nan 8.290 nan 0.000 0.548 208 S N 1.342 117.030 115.700 -0.020 0.000 2.512 208 S HA 0.228 4.699 4.470 0.002 0.000 0.216 208 S C 0.536 175.075 174.600 -0.101 0.000 1.006 208 S CA 0.087 58.260 58.200 -0.045 0.000 0.915 208 S CB 0.287 63.470 63.200 -0.028 0.000 0.824 208 S HN 0.615 nan 8.310 nan 0.000 0.497 209 N N 2.063 120.678 118.700 -0.142 0.000 2.470 209 N HA 0.183 4.924 4.740 0.002 0.000 0.268 209 N C -0.883 174.312 175.510 -0.525 0.000 1.136 209 N CA -0.043 52.799 53.050 -0.348 0.000 0.961 209 N CB 0.915 39.203 38.487 -0.332 0.000 1.067 209 N HN 0.236 nan 8.380 nan 0.000 0.468 210 c N 5.226 123.500 118.600 -0.544 0.000 2.264 210 c HA 0.525 5.096 4.570 0.002 0.000 0.324 210 c C -0.991 172.830 174.090 -0.448 0.000 1.267 210 c CA -0.597 55.505 56.329 -0.378 0.000 1.618 210 c CB -1.745 40.657 42.510 -0.180 0.000 2.278 210 c HN 0.552 nan 8.230 nan 0.000 0.499 211 Y N 3.517 123.859 120.300 0.070 0.000 2.509 211 Y HA 0.642 5.193 4.550 0.002 0.000 0.341 211 Y C 0.725 176.694 175.900 0.115 0.000 1.038 211 Y CA -0.506 57.651 58.100 0.095 0.000 1.089 211 Y CB 1.767 40.300 38.460 0.122 0.000 1.241 211 Y HN 0.728 nan 8.280 nan 0.000 0.468 212 S N -0.736 115.132 115.700 0.280 0.000 2.766 212 S HA 0.408 4.879 4.470 0.002 0.000 0.307 212 S C 0.665 175.394 174.600 0.215 0.000 1.121 212 S CA -0.376 57.928 58.200 0.173 0.000 0.980 212 S CB 1.513 64.771 63.200 0.096 0.000 1.159 212 S HN 0.535 nan 8.310 nan 0.000 0.546 213 S N 0.972 116.764 115.700 0.154 0.000 2.383 213 S HA -0.080 4.391 4.470 0.002 0.000 0.227 213 S C 2.158 176.807 174.600 0.082 0.000 1.026 213 S CA 1.501 59.794 58.200 0.156 0.000 0.981 213 S CB -0.748 62.514 63.200 0.104 0.000 0.818 213 S HN 0.857 nan 8.310 nan 0.000 0.472 214 S N 2.133 117.870 115.700 0.062 0.000 2.368 214 S HA -0.146 4.325 4.470 0.002 0.000 0.225 214 S C 1.361 175.978 174.600 0.029 0.000 1.030 214 S CA 1.186 59.407 58.200 0.034 0.000 0.999 214 S CB -0.614 62.605 63.200 0.030 0.000 0.844 214 S HN 0.377 nan 8.310 nan 0.000 0.459 215 D N 1.919 122.355 120.400 0.059 0.000 2.087 215 D HA -0.066 4.575 4.640 0.002 0.000 0.192 215 D C 2.244 178.516 176.300 -0.046 0.000 0.993 215 D CA 1.287 55.311 54.000 0.040 0.000 0.828 215 D CB -0.864 40.019 40.800 0.139 0.000 0.968 215 D HN 0.304 nan 8.370 nan 0.000 0.448 216 V N 1.185 121.065 119.914 -0.056 0.000 2.332 216 V HA -0.243 3.878 4.120 0.002 0.000 0.248 216 V C 2.584 178.603 176.094 -0.126 0.000 1.055 216 V CA 2.129 64.332 62.300 -0.161 0.000 1.038 216 V CB -0.692 30.998 31.823 -0.221 0.000 0.651 216 V HN 0.277 nan 8.190 nan 0.000 0.450 217 S N -1.186 114.471 115.700 -0.071 0.000 2.481 217 S HA -0.149 4.322 4.470 0.002 0.000 0.231 217 S C 1.839 176.390 174.600 -0.082 0.000 0.996 217 S CA 1.691 59.842 58.200 -0.081 0.000 0.942 217 S CB -0.271 62.897 63.200 -0.053 0.000 0.768 217 S HN 0.620 nan 8.310 nan 0.000 0.520 218 T N 1.833 116.352 114.554 -0.057 0.000 2.852 218 T HA 0.266 4.617 4.350 0.002 0.000 0.256 218 T C 2.179 176.855 174.700 -0.040 0.000 1.038 218 T CA 1.090 63.165 62.100 -0.040 0.000 1.141 218 T CB -0.634 68.227 68.868 -0.012 0.000 0.869 218 T HN 0.565 nan 8.240 nan 0.000 0.439 219 A N 1.124 123.925 122.820 -0.033 0.000 1.969 219 A HA -0.090 4.231 4.320 0.002 0.000 0.218 219 A C 2.222 179.793 177.584 -0.022 0.000 1.169 219 A CA 1.457 53.518 52.037 0.041 0.000 0.635 219 A CB -0.585 18.428 19.000 0.023 0.000 0.810 219 A HN 0.526 nan 8.150 nan 0.000 0.445 220 Q N -0.473 119.253 119.800 -0.124 0.000 2.119 220 Q HA -0.086 4.255 4.340 0.002 0.000 0.201 220 Q C 2.149 177.905 176.000 -0.407 0.000 0.972 220 Q CA 1.274 56.912 55.803 -0.274 0.000 0.847 220 Q CB -0.287 28.297 28.738 -0.257 0.000 0.903 220 Q HN 0.596 nan 8.270 nan 0.000 0.433 221 A N 0.713 123.382 122.820 -0.252 0.000 1.933 221 A HA -0.092 4.229 4.320 0.002 0.000 0.218 221 A C 2.225 179.682 177.584 -0.211 0.000 1.175 221 A CA 1.569 53.484 52.037 -0.202 0.000 0.628 221 A CB -0.750 18.177 19.000 -0.122 0.000 0.814 221 A HN 0.535 nan 8.150 nan 0.000 0.444 222 A N -0.462 122.217 122.820 -0.234 0.000 1.873 222 A HA 0.178 4.499 4.320 0.002 0.000 0.215 222 A C 2.419 179.660 177.584 -0.572 0.000 1.186 222 A CA 1.808 53.676 52.037 -0.280 0.000 0.616 222 A CB -1.375 17.547 19.000 -0.130 0.000 0.823 222 A HN 0.688 nan 8.150 nan 0.000 0.442 223 G N -1.777 106.495 108.800 -0.880 0.000 2.418 223 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 223 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 223 G C 1.563 176.286 174.900 -0.296 0.000 1.158 223 G CA 1.286 45.873 45.100 -0.855 0.000 0.771 223 G HN 0.502 nan 8.290 nan 0.000 0.545 224 Y N 1.306 121.209 120.300 -0.662 0.000 2.114 224 Y HA -0.066 4.485 4.550 0.002 0.000 0.284 224 Y C 2.825 178.637 175.900 -0.147 0.000 1.143 224 Y CA 1.913 59.761 58.100 -0.419 0.000 1.135 224 Y CB -0.124 38.019 38.460 -0.528 0.000 0.980 224 Y HN -0.008 nan 8.280 nan 0.000 0.499 225 K N 0.510 120.804 120.400 -0.176 0.000 2.074 225 K HA -0.203 4.118 4.320 0.002 0.000 0.209 225 K C 2.143 178.632 176.600 -0.185 0.000 1.048 225 K CA 1.838 58.021 56.287 -0.174 0.000 0.926 225 K CB -0.784 31.647 32.500 -0.115 0.000 0.713 225 K HN 0.428 nan 8.250 nan 0.000 0.444 226 L N -0.454 120.676 121.223 -0.155 0.000 2.109 226 L HA -0.183 4.158 4.340 0.002 0.000 0.207 226 L C 2.618 179.431 176.870 -0.094 0.000 1.086 226 L CA 1.343 56.131 54.840 -0.087 0.000 0.760 226 L CB -0.526 41.515 42.059 -0.030 0.000 0.910 226 L HN 0.329 nan 8.230 nan 0.000 0.437 227 H N 0.713 119.661 119.070 -0.203 0.000 2.293 227 H HA -0.138 4.419 4.556 0.002 0.000 0.300 227 H C 1.769 176.908 175.328 -0.314 0.000 1.082 227 H CA 1.586 57.480 56.048 -0.258 0.000 1.308 227 H CB 0.129 29.739 29.762 -0.253 0.000 1.375 227 H HN 0.192 nan 8.280 nan 0.000 0.495 228 E N -0.248 119.529 120.200 -0.706 0.000 2.494 228 E HA -0.042 4.309 4.350 0.002 0.000 0.193 228 E C 0.389 176.761 176.600 -0.379 0.000 1.074 228 E CA 0.375 56.371 56.400 -0.674 0.000 0.867 228 E CB 0.325 29.642 29.700 -0.638 0.000 0.924 228 E HN 0.624 nan 8.360 nan 0.000 0.502 229 D N -0.314 119.911 120.400 -0.292 0.000 2.441 229 D HA 0.086 4.727 4.640 0.002 0.000 0.210 229 D C 1.054 177.268 176.300 -0.143 0.000 1.102 229 D CA 0.427 54.322 54.000 -0.176 0.000 0.840 229 D CB 0.927 41.652 40.800 -0.126 0.000 0.990 229 D HN 0.234 nan 8.370 nan 0.000 0.505 230 G N 1.483 110.177 108.800 -0.176 0.000 2.221 230 G HA2 -0.239 3.723 3.960 0.002 0.000 0.265 230 G HA3 -0.239 3.723 3.960 0.002 0.000 0.265 230 G C 0.097 174.965 174.900 -0.054 0.000 1.041 230 G CA 0.158 45.190 45.100 -0.114 0.000 0.807 230 G HN 0.126 nan 8.290 nan 0.000 0.502 231 E N 0.129 120.302 120.200 -0.045 0.000 2.227 231 E HA 0.751 5.102 4.350 0.002 0.000 0.268 231 E C 0.471 177.103 176.600 0.054 0.000 0.907 231 E CA 0.290 56.692 56.400 0.003 0.000 0.786 231 E CB 1.901 31.599 29.700 -0.004 0.000 1.191 231 E HN 0.537 nan 8.360 nan 0.000 0.411 232 T N -1.694 112.917 114.554 0.095 0.000 2.901 232 T HA 0.802 5.153 4.350 0.002 0.000 0.293 232 T C -0.089 174.729 174.700 0.197 0.000 1.084 232 T CA -0.792 61.411 62.100 0.172 0.000 1.008 232 T CB 1.261 70.221 68.868 0.153 0.000 1.170 232 T HN 0.211 nan 8.240 nan 0.000 0.509 233 V N -2.388 117.710 119.914 0.307 0.000 3.040 233 V HA 1.004 5.125 4.120 0.002 0.000 0.312 233 V C 0.505 176.837 176.094 0.397 0.000 1.115 233 V CA -0.178 62.300 62.300 0.297 0.000 0.998 233 V CB 0.664 32.658 31.823 0.285 0.000 1.042 233 V HN 2.134 nan 8.190 nan 0.000 0.433 234 G N 1.386 110.358 108.800 0.286 0.000 2.795 234 G HA2 -0.091 3.870 3.960 0.002 0.000 0.664 234 G HA3 -0.091 3.870 3.960 0.002 0.000 0.664 234 G C 0.404 175.431 174.900 0.212 0.000 1.381 234 G CA 0.068 45.372 45.100 0.339 0.000 0.853 234 G HN 1.425 nan 8.290 nan 0.000 0.545 235 S N 0.157 115.969 115.700 0.186 0.000 2.453 235 S HA -0.029 4.442 4.470 0.002 0.000 0.231 235 S C 1.737 176.366 174.600 0.049 0.000 1.005 235 S CA 1.331 59.593 58.200 0.102 0.000 0.949 235 S CB -0.205 63.052 63.200 0.095 0.000 0.774 235 S HN 0.565 nan 8.310 nan 0.000 0.510 236 N N 1.178 119.892 118.700 0.023 0.000 2.238 236 N HA 0.160 4.901 4.740 0.002 0.000 0.222 236 N C -0.647 174.664 175.510 -0.332 0.000 1.133 236 N CA 0.070 53.011 53.050 -0.182 0.000 0.854 236 N CB 0.648 39.011 38.487 -0.205 0.000 1.041 236 N HN 0.011 nan 8.380 nan 0.000 0.510 237 S N 1.128 116.768 115.700 -0.100 0.000 3.267 237 S HA -0.215 4.256 4.470 0.002 0.000 0.389 237 S C -0.712 173.900 174.600 0.021 0.000 0.863 237 S CA 0.493 58.700 58.200 0.012 0.000 1.354 237 S CB -1.528 61.686 63.200 0.024 0.000 1.008 237 S HN 0.338 nan 8.310 nan 0.000 0.602 238 Y N 2.178 122.643 120.300 0.275 0.000 2.387 238 Y HA 0.588 5.139 4.550 0.001 0.000 0.336 238 Y C -1.803 174.333 175.900 0.394 0.000 1.067 238 Y CA -2.310 55.934 58.100 0.240 0.000 1.114 238 Y CB 1.179 39.625 38.460 -0.024 0.000 1.208 238 Y HN 0.201 nan 8.280 nan 0.000 0.458 239 P HA 0.269 nan 4.420 nan 0.000 0.282 239 P C -1.343 176.105 177.300 0.246 0.000 1.259 239 P CA -0.280 63.090 63.100 0.451 0.000 0.826 239 P CB 1.641 33.606 31.700 0.442 0.000 1.064 240 H N -1.889 117.343 119.070 0.270 0.000 2.949 240 H HA 0.615 5.172 4.556 0.002 0.000 0.356 240 H C -0.308 175.189 175.328 0.281 0.000 1.212 240 H CA -1.351 54.819 56.048 0.202 0.000 1.136 240 H CB 0.623 30.434 29.762 0.081 0.000 1.869 240 H HN 0.182 nan 8.280 nan 0.000 0.556 241 K N 0.036 120.718 120.400 0.470 0.000 2.336 241 K HA 0.085 4.406 4.320 0.002 0.000 0.262 241 K C -1.273 175.441 176.600 0.190 0.000 0.992 241 K CA -0.161 56.275 56.287 0.248 0.000 0.927 241 K CB 0.236 32.801 32.500 0.110 0.000 0.956 241 K HN 0.653 nan 8.250 nan 0.000 0.495 242 Y N 2.882 123.104 120.300 -0.131 0.000 2.331 242 Y HA 0.259 4.810 4.550 0.001 0.000 0.334 242 Y C -0.131 175.677 175.900 -0.154 0.000 0.960 242 Y CA -0.546 57.464 58.100 -0.150 0.000 1.130 242 Y CB 1.154 39.490 38.460 -0.207 0.000 1.164 242 Y HN 0.764 nan 8.280 nan 0.000 0.458 243 N N 3.003 121.105 118.700 -0.997 0.000 2.333 243 N HA -0.071 4.670 4.740 0.002 0.000 0.178 243 N C -0.182 174.851 175.510 -0.794 0.000 1.018 243 N CA 0.802 53.388 53.050 -0.774 0.000 0.882 243 N CB -0.008 38.089 38.487 -0.650 0.000 0.984 243 N HN 0.681 nan 8.380 nan 0.000 0.434 244 N N -0.881 116.939 118.700 -1.468 0.000 2.814 244 N HA -0.144 4.597 4.740 0.002 0.000 0.247 244 N C -0.513 174.844 175.510 -0.255 0.000 1.089 244 N CA 0.139 52.796 53.050 -0.654 0.000 0.682 244 N CB -1.442 37.031 38.487 -0.024 0.000 0.970 244 N HN 0.349 nan 8.380 nan 0.000 0.554 245 W N 0.066 121.224 121.300 -0.237 0.000 2.392 245 W HA -0.004 4.656 4.660 0.001 0.000 0.279 245 W C 1.744 178.163 176.519 -0.168 0.000 1.225 245 W CA 0.897 58.157 57.345 -0.142 0.000 1.233 245 W CB -0.472 28.941 29.460 -0.079 0.000 1.122 245 W HN 0.375 nan 8.180 nan 0.000 0.561 246 E N -0.648 119.506 120.200 -0.077 0.000 2.338 246 E HA 0.057 4.408 4.350 0.002 0.000 0.197 246 E C 1.962 178.306 176.600 -0.426 0.000 1.007 246 E CA 1.278 57.456 56.400 -0.371 0.000 0.849 246 E CB -0.720 28.386 29.700 -0.990 0.000 0.774 246 E HN 0.179 nan 8.360 nan 0.000 0.506 247 G N 0.282 108.911 108.800 -0.285 0.000 2.176 247 G HA2 -0.284 3.677 3.960 0.002 0.000 0.252 247 G HA3 -0.284 3.677 3.960 0.002 0.000 0.252 247 G C -0.207 174.589 174.900 -0.175 0.000 1.024 247 G CA -0.160 44.840 45.100 -0.168 0.000 0.755 247 G HN 0.115 nan 8.290 nan 0.000 0.507 248 F N 0.640 120.448 119.950 -0.236 0.000 2.553 248 F HA 0.310 4.838 4.527 0.001 0.000 0.356 248 F C 1.031 176.407 175.800 -0.706 0.000 1.142 248 F CA -0.957 56.713 58.000 -0.550 0.000 1.322 248 F CB 0.610 39.085 39.000 -0.874 0.000 1.126 248 F HN 0.038 nan 8.300 nan 0.000 0.599 249 D N 3.515 123.713 120.400 -0.337 0.000 2.518 249 D HA 0.159 4.800 4.640 0.002 0.000 0.230 249 D C -0.973 175.200 176.300 -0.212 0.000 1.138 249 D CA -0.209 53.660 54.000 -0.219 0.000 0.964 249 D CB -0.283 40.476 40.800 -0.069 0.000 1.011 249 D HN 0.040 nan 8.370 nan 0.000 0.517 250 F N 0.560 120.526 119.950 0.028 0.000 2.394 250 F HA 0.136 4.664 4.527 0.001 0.000 0.340 250 F C 2.066 177.888 175.800 0.037 0.000 1.105 250 F CA -0.996 56.981 58.000 -0.037 0.000 1.124 250 F CB 1.267 40.137 39.000 -0.218 0.000 1.145 250 F HN 0.087 nan 8.300 nan 0.000 0.505 251 S N -0.042 115.784 115.700 0.211 0.000 2.603 251 S HA 0.072 4.543 4.470 0.002 0.000 0.229 251 S C 0.419 175.112 174.600 0.155 0.000 0.972 251 S CA -0.084 58.201 58.200 0.141 0.000 0.935 251 S CB -0.330 62.926 63.200 0.094 0.000 0.769 251 S HN 0.368 nan 8.310 nan 0.000 0.536 252 V N 2.475 122.519 119.914 0.216 0.000 2.732 252 V HA 0.589 4.710 4.120 0.002 0.000 0.310 252 V C 0.275 176.579 176.094 0.350 0.000 1.053 252 V CA -0.715 61.718 62.300 0.222 0.000 0.957 252 V CB 1.982 33.904 31.823 0.166 0.000 1.018 252 V HN 0.542 nan 8.190 nan 0.000 0.452 253 S N 3.794 119.620 115.700 0.209 0.000 2.610 253 S HA 0.475 4.946 4.470 0.002 0.000 0.273 253 S C 0.160 174.657 174.600 -0.172 0.000 1.274 253 S CA -0.423 57.826 58.200 0.081 0.000 1.023 253 S CB 1.393 64.607 63.200 0.023 0.000 0.962 253 S HN 0.705 nan 8.310 nan 0.000 0.523 254 S N 2.507 117.890 115.700 -0.528 0.000 2.617 254 S HA 0.467 4.938 4.470 0.002 0.000 0.259 254 S C -2.116 172.212 174.600 -0.454 0.000 1.301 254 S CA -0.830 56.764 58.200 -1.010 0.000 0.984 254 S CB -0.171 62.538 63.200 -0.818 0.000 0.954 254 S HN 0.770 nan 8.310 nan 0.000 0.572 255 P HA 0.349 nan 4.420 nan 0.000 0.279 255 P C -1.455 175.344 177.300 -0.834 0.000 1.252 255 P CA -0.287 62.432 63.100 -0.635 0.000 0.811 255 P CB 0.272 31.723 31.700 -0.416 0.000 1.035 256 Y N 0.111 120.075 120.300 -0.560 0.000 2.420 256 Y HA 0.497 5.048 4.550 0.002 0.000 0.334 256 Y C 0.116 175.457 175.900 -0.932 0.000 1.094 256 Y CA -0.248 57.488 58.100 -0.606 0.000 1.126 256 Y CB 1.111 39.440 38.460 -0.219 0.000 1.217 256 Y HN 0.275 nan 8.280 nan 0.000 0.462 257 Y N -0.122 119.954 120.300 -0.373 0.000 2.499 257 Y HA 0.461 5.012 4.550 0.001 0.000 0.347 257 Y C -0.243 175.270 175.900 -0.646 0.000 0.987 257 Y CA -1.574 56.201 58.100 -0.540 0.000 1.044 257 Y CB 1.899 39.881 38.460 -0.798 0.000 1.245 257 Y HN 0.564 nan 8.280 nan 0.000 0.461 258 E N 1.101 121.166 120.200 -0.225 0.000 2.244 258 E HA 0.617 4.968 4.350 0.002 0.000 0.266 258 E C -2.057 174.543 176.600 0.000 0.000 0.914 258 E CA -1.016 55.248 56.400 -0.227 0.000 0.794 258 E CB 2.981 32.526 29.700 -0.258 0.000 1.210 258 E HN 0.616 nan 8.360 nan 0.000 0.414 259 Y N 1.026 121.230 120.300 -0.159 0.000 2.442 259 Y HA 0.299 4.850 4.550 0.002 0.000 0.330 259 Y C -2.842 172.869 175.900 -0.315 0.000 1.100 259 Y CA -2.155 55.858 58.100 -0.145 0.000 1.034 259 Y CB 2.333 40.864 38.460 0.117 0.000 1.285 259 Y HN 0.480 nan 8.280 nan 0.000 0.440 260 P HA 0.189 nan 4.420 nan 0.000 0.268 260 P C -0.917 176.131 177.300 -0.421 0.000 1.208 260 P CA 0.291 62.928 63.100 -0.773 0.000 0.777 260 P CB 0.823 31.803 31.700 -1.200 0.000 0.875 261 I N 2.625 123.002 120.570 -0.321 0.000 2.468 261 I HA 0.288 4.459 4.170 0.002 0.000 0.285 261 I C -1.187 174.817 176.117 -0.188 0.000 1.039 261 I CA -1.061 60.059 61.300 -0.300 0.000 1.074 261 I CB 0.755 38.436 38.000 -0.531 0.000 1.228 261 I HN 0.131 nan 8.210 nan 0.000 0.436 262 L N 6.225 127.420 121.223 -0.047 0.000 2.334 262 L HA 0.414 4.755 4.340 0.002 0.000 0.277 262 L C 1.491 178.500 176.870 0.232 0.000 1.075 262 L CA -0.470 54.422 54.840 0.087 0.000 0.804 262 L CB 1.649 43.757 42.059 0.082 0.000 1.174 262 L HN 0.686 nan 8.230 nan 0.000 0.438 263 S N -1.049 114.806 115.700 0.257 0.000 2.515 263 S HA -0.133 4.338 4.470 0.002 0.000 0.231 263 S C 1.787 176.466 174.600 0.131 0.000 0.987 263 S CA 0.611 58.945 58.200 0.223 0.000 0.936 263 S CB -0.243 63.006 63.200 0.083 0.000 0.766 263 S HN 0.830 nan 8.310 nan 0.000 0.528 264 S N 1.239 117.006 115.700 0.112 0.000 2.387 264 S HA 0.337 4.808 4.470 0.002 0.000 0.226 264 S C 1.836 176.482 174.600 0.077 0.000 1.026 264 S CA 1.153 59.399 58.200 0.076 0.000 0.972 264 S CB -0.746 62.491 63.200 0.062 0.000 0.814 264 S HN 1.330 nan 8.310 nan 0.000 0.477 265 G N 0.925 109.783 108.800 0.096 0.000 2.352 265 G HA2 -0.135 3.826 3.960 0.002 0.000 0.204 265 G HA3 -0.135 3.826 3.960 0.002 0.000 0.204 265 G C -0.359 174.579 174.900 0.063 0.000 1.004 265 G CA 0.003 45.153 45.100 0.084 0.000 0.648 265 G HN 0.561 nan 8.290 nan 0.000 0.491 266 D N 0.864 121.298 120.400 0.058 0.000 2.357 266 D HA 0.419 5.060 4.640 0.002 0.000 0.242 266 D C 0.637 176.974 176.300 0.062 0.000 1.153 266 D CA 0.015 54.044 54.000 0.049 0.000 0.918 266 D CB 1.943 42.765 40.800 0.037 0.000 1.181 266 D HN 0.160 nan 8.370 nan 0.000 0.435 267 V N 1.501 121.455 119.914 0.067 0.000 2.546 267 V HA -0.025 4.096 4.120 0.002 0.000 0.284 267 V C 0.040 176.214 176.094 0.135 0.000 1.050 267 V CA -0.635 61.733 62.300 0.113 0.000 0.981 267 V CB 0.641 32.530 31.823 0.110 0.000 0.990 267 V HN 0.385 nan 8.190 nan 0.000 0.474 268 Y N 4.057 124.379 120.300 0.036 0.000 2.712 268 Y HA 0.141 4.691 4.550 0.001 0.000 0.333 268 Y C 1.260 177.202 175.900 0.070 0.000 1.225 268 Y CA 0.864 58.940 58.100 -0.040 0.000 1.499 268 Y CB 0.960 39.231 38.460 -0.314 0.000 1.288 268 Y HN 0.730 nan 8.280 nan 0.000 0.575 269 S N 2.430 117.815 115.700 -0.525 0.000 2.911 269 S HA 0.592 5.063 4.470 0.002 0.000 0.261 269 S C 0.188 174.503 174.600 -0.475 0.000 1.021 269 S CA -0.032 57.979 58.200 -0.315 0.000 1.222 269 S CB -0.030 63.087 63.200 -0.139 0.000 1.171 269 S HN 1.509 nan 8.310 nan 0.000 0.669 270 G N -0.624 107.522 108.800 -1.091 0.000 2.334 270 G HA2 0.503 4.464 3.960 0.002 0.000 0.566 270 G HA3 0.503 4.464 3.960 0.002 0.000 0.566 270 G C 0.038 174.676 174.900 -0.437 0.000 1.413 270 G CA -0.091 44.639 45.100 -0.617 0.000 0.993 270 G HN 1.844 nan 8.290 nan 0.000 0.642 271 G N -0.835 107.942 108.800 -0.038 0.000 2.512 271 G HA2 0.320 4.281 3.960 0.002 0.000 0.210 271 G HA3 0.320 4.281 3.960 0.002 0.000 0.210 271 G C 0.560 175.628 174.900 0.281 0.000 1.295 271 G CA 0.695 45.845 45.100 0.084 0.000 0.934 271 G HN 2.297 nan 8.290 nan 0.000 0.554 272 S N 1.844 117.668 115.700 0.206 0.000 2.515 272 S HA 0.430 4.901 4.470 0.002 0.000 0.285 272 S C -0.056 174.700 174.600 0.259 0.000 1.265 272 S CA 0.111 58.428 58.200 0.195 0.000 1.079 272 S CB 0.849 64.118 63.200 0.114 0.000 0.877 272 S HN 0.566 nan 8.310 nan 0.000 0.493 273 P HA 0.228 nan 4.420 nan 0.000 0.230 273 P C 0.977 178.192 177.300 -0.141 0.000 1.168 273 P CA 0.889 63.841 63.100 -0.247 0.000 0.793 273 P CB -0.359 31.068 31.700 -0.455 0.000 0.851 274 G N 0.313 109.107 108.800 -0.010 0.000 2.508 274 G HA2 -0.055 3.906 3.960 0.002 0.000 0.220 274 G HA3 -0.055 3.906 3.960 0.002 0.000 0.220 274 G C 0.650 175.580 174.900 0.050 0.000 1.287 274 G CA 0.042 45.157 45.100 0.024 0.000 0.916 274 G HN 0.376 nan 8.290 nan 0.000 0.574 275 A N -0.961 121.913 122.820 0.089 0.000 2.287 275 A HA 0.507 4.828 4.320 0.002 0.000 0.214 275 A C 0.465 178.163 177.584 0.191 0.000 1.228 275 A CA 1.313 53.457 52.037 0.178 0.000 0.939 275 A CB 0.292 19.388 19.000 0.160 0.000 0.992 275 A HN 0.631 nan 8.150 nan 0.000 0.502 276 D N 1.113 121.572 120.400 0.098 0.000 2.225 276 D HA 0.555 5.196 4.640 0.002 0.000 0.249 276 D C -0.074 176.167 176.300 -0.098 0.000 1.052 276 D CA 0.077 54.103 54.000 0.043 0.000 0.909 276 D CB 0.969 41.833 40.800 0.106 0.000 1.186 276 D HN 0.141 nan 8.370 nan 0.000 0.431 277 R N 0.212 120.613 120.500 -0.165 0.000 2.707 277 R HA 0.547 4.888 4.340 0.002 0.000 0.272 277 R C -0.985 175.111 176.300 -0.340 0.000 1.011 277 R CA -1.053 54.880 56.100 -0.278 0.000 0.893 277 R CB 1.873 31.990 30.300 -0.305 0.000 1.233 277 R HN 0.338 nan 8.270 nan 0.000 0.464 278 V N -0.331 119.406 119.914 -0.295 0.000 2.513 278 V HA 0.651 4.772 4.120 0.002 0.000 0.299 278 V C -0.599 175.335 176.094 -0.267 0.000 1.035 278 V CA -0.560 61.562 62.300 -0.297 0.000 0.889 278 V CB 1.976 33.655 31.823 -0.240 0.000 0.988 278 V HN 0.420 nan 8.190 nan 0.000 0.440 279 V N 7.597 127.258 119.914 -0.421 0.000 2.398 279 V HA 0.672 4.793 4.120 0.002 0.000 0.286 279 V C -0.124 175.769 176.094 -0.336 0.000 1.026 279 V CA -0.268 61.711 62.300 -0.535 0.000 0.868 279 V CB 0.828 32.093 31.823 -0.929 0.000 0.982 279 V HN 1.017 nan 8.190 nan 0.000 0.443 280 F N 2.792 122.618 119.950 -0.206 0.000 2.629 280 F HA 0.875 5.403 4.527 0.002 0.000 0.316 280 F C -0.470 175.366 175.800 0.060 0.000 1.081 280 F CA -1.185 56.754 58.000 -0.102 0.000 0.954 280 F CB 1.492 40.446 39.000 -0.077 0.000 1.337 280 F HN 0.493 nan 8.300 nan 0.000 0.474 281 N N -0.777 118.088 118.700 0.274 0.000 2.592 281 N HA 0.247 4.988 4.740 0.002 0.000 0.292 281 N C 0.122 175.858 175.510 0.377 0.000 1.260 281 N CA -0.641 52.533 53.050 0.208 0.000 0.910 281 N CB 0.383 38.963 38.487 0.155 0.000 1.257 281 N HN 0.702 nan 8.380 nan 0.000 0.569 282 E N -0.709 119.678 120.200 0.312 0.000 2.463 282 E HA -0.094 4.257 4.350 0.002 0.000 0.201 282 E C 0.016 176.844 176.600 0.380 0.000 1.045 282 E CA 0.686 57.338 56.400 0.420 0.000 0.872 282 E CB -0.442 29.447 29.700 0.315 0.000 0.797 282 E HN 0.605 nan 8.360 nan 0.000 0.538 283 N N 0.322 119.154 118.700 0.220 0.000 2.254 283 N HA 0.023 4.764 4.740 0.002 0.000 0.190 283 N C -0.122 175.324 175.510 -0.105 0.000 1.107 283 N CA -0.024 53.084 53.050 0.097 0.000 0.869 283 N CB 0.301 38.824 38.487 0.061 0.000 0.983 283 N HN 0.103 nan 8.380 nan 0.000 0.487 284 N N 0.718 119.314 118.700 -0.173 0.000 2.924 284 N HA -0.179 4.562 4.740 0.002 0.000 0.246 284 N C -1.309 174.054 175.510 -0.245 0.000 1.120 284 N CA 0.008 52.715 53.050 -0.572 0.000 0.691 284 N CB -0.666 37.030 38.487 -1.319 0.000 1.036 284 N HN 0.299 nan 8.380 nan 0.000 0.557 285 Q N 1.241 121.015 119.800 -0.044 0.000 2.307 285 Q HA 0.386 4.728 4.340 0.002 0.000 0.262 285 Q C -0.035 175.967 176.000 0.003 0.000 0.961 285 Q CA -0.559 55.230 55.803 -0.023 0.000 0.882 285 Q CB 1.870 30.618 28.738 0.017 0.000 1.264 285 Q HN 0.270 nan 8.270 nan 0.000 0.446 286 L N 1.928 123.122 121.223 -0.048 0.000 2.525 286 L HA 0.026 4.367 4.340 0.002 0.000 0.278 286 L C 0.331 177.112 176.870 -0.148 0.000 1.218 286 L CA 0.491 55.276 54.840 -0.092 0.000 0.878 286 L CB 0.699 42.695 42.059 -0.106 0.000 1.127 286 L HN 0.918 nan 8.230 nan 0.000 0.492 287 A N 3.724 126.343 122.820 -0.334 0.000 2.055 287 A HA 0.552 4.873 4.320 0.002 0.000 0.205 287 A C 0.689 177.850 177.584 -0.705 0.000 1.235 287 A CA 0.683 52.341 52.037 -0.633 0.000 0.822 287 A CB 0.326 18.606 19.000 -1.201 0.000 0.903 287 A HN 0.952 nan 8.150 nan 0.000 0.473 288 G N -2.210 106.217 108.800 -0.621 0.000 2.337 288 G HA2 0.419 4.380 3.960 0.002 0.000 0.298 288 G HA3 0.419 4.380 3.960 0.002 0.000 0.298 288 G C -1.728 172.873 174.900 -0.499 0.000 1.335 288 G CA -0.051 44.798 45.100 -0.418 0.000 0.875 288 G HN 0.643 nan 8.290 nan 0.000 0.579 289 V N 1.366 121.029 119.914 -0.419 0.000 2.540 289 V HA 0.763 4.884 4.120 0.002 0.000 0.302 289 V C 0.527 176.441 176.094 -0.300 0.000 1.035 289 V CA -0.568 61.480 62.300 -0.420 0.000 0.873 289 V CB 1.200 32.705 31.823 -0.530 0.000 0.992 289 V HN 0.992 nan 8.190 nan 0.000 0.428 290 I N 1.087 121.460 120.570 -0.329 0.000 3.108 290 I HA 0.916 5.087 4.170 0.002 0.000 0.312 290 I C -0.589 175.506 176.117 -0.035 0.000 1.095 290 I CA -0.520 60.642 61.300 -0.230 0.000 1.000 290 I CB 2.619 40.351 38.000 -0.446 0.000 1.229 290 I HN 0.594 nan 8.210 nan 0.000 0.454 291 T N -0.619 114.036 114.554 0.169 0.000 2.868 291 T HA 0.414 4.765 4.350 0.002 0.000 0.306 291 T C -0.057 174.755 174.700 0.186 0.000 1.224 291 T CA -0.340 61.883 62.100 0.205 0.000 1.012 291 T CB 1.470 70.423 68.868 0.142 0.000 1.221 291 T HN 0.740 nan 8.240 nan 0.000 0.499 292 H N 1.164 120.317 119.070 0.139 0.000 2.592 292 H HA 0.212 4.769 4.556 0.002 0.000 0.265 292 H C 0.511 175.848 175.328 0.016 0.000 0.955 292 H CA 0.445 56.464 56.048 -0.048 0.000 1.175 292 H CB 0.359 30.034 29.762 -0.146 0.000 1.433 292 H HN 0.475 nan 8.280 nan 0.000 0.537 293 T N 0.308 114.953 114.554 0.152 0.000 2.799 293 T HA 0.284 4.635 4.350 0.002 0.000 0.296 293 T C 1.223 175.979 174.700 0.093 0.000 0.947 293 T CA 0.696 62.859 62.100 0.106 0.000 1.141 293 T CB 0.721 69.643 68.868 0.090 0.000 0.891 293 T HN 0.573 nan 8.240 nan 0.000 0.533 294 G N 2.174 111.020 108.800 0.077 0.000 2.179 294 G HA2 -0.056 3.905 3.960 0.002 0.000 0.260 294 G HA3 -0.056 3.905 3.960 0.002 0.000 0.260 294 G C 0.162 175.111 174.900 0.083 0.000 0.977 294 G CA -0.177 44.965 45.100 0.070 0.000 0.641 294 G HN 1.176 nan 8.290 nan 0.000 0.533 295 A N 0.331 123.209 122.820 0.096 0.000 2.304 295 A HA 0.828 5.149 4.320 0.002 0.000 0.323 295 A C 0.623 178.257 177.584 0.085 0.000 1.195 295 A CA 0.730 52.831 52.037 0.106 0.000 0.826 295 A CB 1.020 20.096 19.000 0.127 0.000 1.184 295 A HN 1.900 nan 8.150 nan 0.000 0.496 296 S N 2.759 118.503 115.700 0.074 0.000 2.516 296 S HA 0.481 4.952 4.470 0.002 0.000 0.282 296 S C 1.102 175.732 174.600 0.051 0.000 1.286 296 S CA 0.546 58.778 58.200 0.053 0.000 1.066 296 S CB -0.101 63.125 63.200 0.044 0.000 0.884 296 S HN 2.658 nan 8.310 nan 0.000 0.491 297 G N 4.659 113.476 108.800 0.029 0.000 2.574 297 G HA2 -0.367 3.594 3.960 0.002 0.000 0.301 297 G HA3 -0.367 3.594 3.960 0.002 0.000 0.301 297 G C 0.427 175.321 174.900 -0.010 0.000 1.166 297 G CA 0.624 45.730 45.100 0.009 0.000 0.971 297 G HN 0.814 nan 8.290 nan 0.000 0.542 298 N N 1.862 120.567 118.700 0.009 0.000 2.214 298 N HA 0.210 4.951 4.740 0.002 0.000 0.214 298 N C 0.290 175.881 175.510 0.134 0.000 1.132 298 N CA -0.173 52.862 53.050 -0.025 0.000 0.856 298 N CB 0.156 38.637 38.487 -0.011 0.000 1.020 298 N HN 0.423 nan 8.380 nan 0.000 0.509 299 N N 0.120 118.896 118.700 0.127 0.000 2.381 299 N HA 0.148 4.889 4.740 0.002 0.000 0.254 299 N C -0.639 174.859 175.510 -0.020 0.000 1.264 299 N CA 0.439 53.566 53.050 0.128 0.000 0.942 299 N CB 0.636 39.209 38.487 0.145 0.000 1.190 299 N HN -0.061 nan 8.380 nan 0.000 0.495 300 F N -0.532 119.515 119.950 0.162 0.000 2.575 300 F HA 0.561 5.090 4.527 0.003 0.000 0.330 300 F C 0.293 176.270 175.800 0.296 0.000 1.056 300 F CA -0.767 57.304 58.000 0.118 0.000 0.964 300 F CB 1.513 40.599 39.000 0.145 0.000 1.258 300 F HN -0.049 nan 8.300 nan 0.000 0.484 301 V N 0.898 121.121 119.914 0.515 0.000 2.841 301 V HA 0.255 4.377 4.120 0.002 0.000 0.310 301 V C -0.499 175.674 176.094 0.131 0.000 1.090 301 V CA -1.037 61.499 62.300 0.393 0.000 0.930 301 V CB 2.140 34.099 31.823 0.226 0.000 1.014 301 V HN 0.696 nan 8.190 nan 0.000 0.425 302 E N 1.232 121.329 120.200 -0.170 0.000 2.392 302 E HA 0.223 4.574 4.350 0.002 0.000 0.259 302 E C -0.841 175.696 176.600 -0.106 0.000 1.108 302 E CA -0.255 55.925 56.400 -0.367 0.000 0.916 302 E CB 0.894 30.273 29.700 -0.534 0.000 0.989 302 E HN 0.694 nan 8.360 nan 0.000 0.432 303 c N 2.307 120.868 118.600 -0.066 0.000 2.369 303 c HA 0.536 5.107 4.570 0.002 0.000 0.358 303 c C 0.318 174.455 174.090 0.079 0.000 1.274 303 c CA -0.035 56.323 56.329 0.049 0.000 1.935 303 c CB 0.171 42.748 42.510 0.112 0.000 2.431 303 c HN 0.819 nan 8.230 nan 0.000 0.545 304 T N 0.000 114.588 114.554 0.056 0.000 3.816 304 T HA 0.000 4.351 4.350 0.002 0.000 0.228 304 T CA 0.000 62.114 62.100 0.023 0.000 1.349 304 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658