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 1js2_1_C DATA FIRST_RESID 201 DATA SEQUENCE MEFMSAPANA VAADDATAIA LKYNQDATKS ERVAAARPGL PPEEQHCANC DATA SEQUENCE QFMQADAAGA TDEWKGCQLF PGKLINVNGW SASWTLKAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.208 176.300 -0.154 0.000 1.140 201 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 201 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 202 E N 0.730 120.872 120.200 -0.097 0.000 2.283 202 E HA 0.582 4.933 4.350 0.001 0.000 0.267 202 E C -1.389 175.149 176.600 -0.103 0.000 1.045 202 E CA -0.692 55.670 56.400 -0.064 0.000 0.884 202 E CB 1.107 30.833 29.700 0.044 0.000 1.106 202 E HN 0.406 nan 8.360 nan 0.000 0.408 203 F N 1.336 121.307 119.950 0.034 0.000 2.572 203 F HA 0.001 4.529 4.527 0.001 0.000 0.370 203 F C 0.840 176.676 175.800 0.059 0.000 1.103 203 F CA 0.288 58.315 58.000 0.044 0.000 1.286 203 F CB 0.217 39.241 39.000 0.039 0.000 1.105 203 F HN 0.175 nan 8.300 nan 0.000 0.583 204 M N 3.060 122.791 119.600 0.218 0.000 2.220 204 M HA 0.111 4.592 4.480 0.001 0.000 0.343 204 M C 0.117 176.560 176.300 0.238 0.000 1.470 204 M CA 0.047 55.469 55.300 0.204 0.000 1.161 204 M CB 0.292 33.009 32.600 0.196 0.000 1.737 204 M HN 0.486 nan 8.290 nan 0.000 0.464 205 S N 2.704 118.511 115.700 0.177 0.000 2.537 205 S HA 0.387 4.858 4.470 0.001 0.000 0.286 205 S C 0.253 174.890 174.600 0.060 0.000 1.299 205 S CA -0.740 57.523 58.200 0.105 0.000 1.067 205 S CB 0.583 63.816 63.200 0.056 0.000 0.864 205 S HN 0.733 nan 8.310 nan 0.000 0.494 206 A N 4.978 127.770 122.820 -0.048 0.000 2.293 206 A HA 0.746 5.067 4.320 0.001 0.000 0.302 206 A C -2.093 175.218 177.584 -0.455 0.000 1.119 206 A CA -1.424 50.403 52.037 -0.349 0.000 0.823 206 A CB 0.041 18.905 19.000 -0.227 0.000 1.097 206 A HN 0.612 nan 8.150 nan 0.000 0.491 207 P HA 0.478 nan 4.420 nan 0.000 0.290 207 P C 0.239 177.314 177.300 -0.375 0.000 1.283 207 P CA -0.179 62.648 63.100 -0.456 0.000 0.869 207 P CB 1.985 33.411 31.700 -0.457 0.000 1.100 208 A N 2.627 125.312 122.820 -0.226 0.000 2.016 208 A HA -0.098 4.223 4.320 0.001 0.000 0.217 208 A C 1.388 178.876 177.584 -0.159 0.000 1.162 208 A CA 0.937 52.873 52.037 -0.168 0.000 0.662 208 A CB -0.909 18.025 19.000 -0.109 0.000 0.812 208 A HN 0.711 nan 8.150 nan 0.000 0.450 209 N N 0.621 119.223 118.700 -0.163 0.000 2.322 209 N HA 0.277 5.018 4.740 0.001 0.000 0.216 209 N C 0.337 175.755 175.510 -0.153 0.000 1.144 209 N CA 0.548 53.521 53.050 -0.128 0.000 0.830 209 N CB -0.489 37.946 38.487 -0.087 0.000 1.034 209 N HN 0.307 nan 8.380 nan 0.000 0.484 210 A N 0.501 123.181 122.820 -0.233 0.000 2.483 210 A HA 0.286 4.607 4.320 0.001 0.000 0.238 210 A C 0.391 177.903 177.584 -0.121 0.000 1.070 210 A CA -0.436 51.478 52.037 -0.204 0.000 0.770 210 A CB 0.359 19.107 19.000 -0.419 0.000 1.008 210 A HN 0.124 nan 8.150 nan 0.000 0.497 211 V N 1.671 121.493 119.914 -0.152 0.000 2.585 211 V HA 0.346 4.467 4.120 0.001 0.000 0.296 211 V C 0.964 177.038 176.094 -0.032 0.000 1.035 211 V CA 0.667 62.795 62.300 -0.286 0.000 1.084 211 V CB 0.380 31.672 31.823 -0.884 0.000 0.953 211 V HN 1.101 nan 8.190 nan 0.000 0.483 212 A N 4.299 127.108 122.820 -0.018 0.000 2.320 212 A HA 0.782 5.103 4.320 0.001 0.000 0.334 212 A C 1.234 178.875 177.584 0.094 0.000 1.147 212 A CA 0.014 52.084 52.037 0.055 0.000 0.820 212 A CB 1.304 20.317 19.000 0.021 0.000 1.218 212 A HN 1.158 nan 8.150 nan 0.000 0.482 213 A N 0.994 123.879 122.820 0.107 0.000 1.917 213 A HA -0.135 4.186 4.320 0.001 0.000 0.219 213 A C 0.943 178.582 177.584 0.090 0.000 1.182 213 A CA 2.041 54.142 52.037 0.107 0.000 0.633 213 A CB -0.625 18.423 19.000 0.079 0.000 0.819 213 A HN 0.867 nan 8.150 nan 0.000 0.448 214 D N -0.352 120.088 120.400 0.066 0.000 3.168 214 D HA 0.237 4.878 4.640 0.001 0.000 0.255 214 D C -0.684 175.649 176.300 0.055 0.000 1.314 214 D CA -0.391 53.643 54.000 0.057 0.000 0.900 214 D CB -0.120 40.705 40.800 0.042 0.000 1.072 214 D HN 0.208 nan 8.370 nan 0.000 0.487 215 D N -0.027 120.416 120.400 0.072 0.000 2.391 215 D HA 0.398 5.039 4.640 0.001 0.000 0.245 215 D C 1.018 177.378 176.300 0.100 0.000 1.069 215 D CA -0.804 53.239 54.000 0.073 0.000 0.831 215 D CB 2.062 42.900 40.800 0.064 0.000 1.204 215 D HN 0.038 nan 8.370 nan 0.000 0.503 216 A N 2.928 125.798 122.820 0.083 0.000 1.948 216 A HA -0.198 4.123 4.320 0.001 0.000 0.220 216 A C 1.974 179.623 177.584 0.108 0.000 1.177 216 A CA 2.566 54.652 52.037 0.082 0.000 0.636 216 A CB -0.895 18.139 19.000 0.056 0.000 0.815 216 A HN 0.729 nan 8.150 nan 0.000 0.449 217 T N -2.285 112.354 114.554 0.141 0.000 2.821 217 T HA 0.104 4.455 4.350 0.001 0.000 0.267 217 T C 1.943 176.827 174.700 0.308 0.000 1.046 217 T CA 1.566 63.773 62.100 0.178 0.000 1.139 217 T CB -0.570 68.426 68.868 0.214 0.000 0.871 217 T HN 0.573 nan 8.240 nan 0.000 0.454 218 A N 1.575 124.617 122.820 0.371 0.000 1.898 218 A HA 0.148 4.469 4.320 0.001 0.000 0.216 218 A C 2.406 180.178 177.584 0.313 0.000 1.181 218 A CA 1.272 53.563 52.037 0.423 0.000 0.620 218 A CB -0.833 18.336 19.000 0.282 0.000 0.819 218 A HN 0.573 nan 8.150 nan 0.000 0.442 219 I N -0.240 120.455 120.570 0.207 0.000 2.179 219 I HA -0.284 3.887 4.170 0.001 0.000 0.242 219 I C 2.965 179.164 176.117 0.137 0.000 1.088 219 I CA 1.093 62.486 61.300 0.155 0.000 1.357 219 I CB -0.328 37.739 38.000 0.111 0.000 1.051 219 I HN 0.361 nan 8.210 nan 0.000 0.409 220 A N 0.241 123.130 122.820 0.115 0.000 1.933 220 A HA -0.171 4.150 4.320 0.001 0.000 0.218 220 A C 2.083 179.709 177.584 0.070 0.000 1.175 220 A CA 1.454 53.535 52.037 0.073 0.000 0.628 220 A CB -0.551 18.473 19.000 0.040 0.000 0.814 220 A HN 0.344 nan 8.150 nan 0.000 0.444 221 L N -1.447 119.837 121.223 0.102 0.000 2.558 221 L HA 0.110 4.451 4.340 0.001 0.000 0.225 221 L C 0.338 177.291 176.870 0.138 0.000 1.128 221 L CA 0.750 55.635 54.840 0.076 0.000 0.868 221 L CB -0.223 41.862 42.059 0.044 0.000 1.006 221 L HN 0.332 nan 8.230 nan 0.000 0.454 222 K N -1.393 119.125 120.400 0.198 0.000 3.192 222 K HA -0.284 4.037 4.320 0.001 0.000 0.278 222 K C -0.117 176.671 176.600 0.313 0.000 1.164 222 K CA 0.581 57.012 56.287 0.240 0.000 0.816 222 K CB -3.006 29.648 32.500 0.257 0.000 1.256 222 K HN 0.359 nan 8.250 nan 0.000 0.497 223 Y N 1.870 122.302 120.300 0.219 0.000 2.411 223 Y HA 0.356 4.907 4.550 0.001 0.000 0.333 223 Y C 0.358 176.390 175.900 0.219 0.000 1.186 223 Y CA -0.498 57.747 58.100 0.241 0.000 1.381 223 Y CB 0.698 39.332 38.460 0.290 0.000 1.273 223 Y HN 0.200 nan 8.280 nan 0.000 0.546 224 N N 4.552 122.864 118.700 -0.646 0.000 2.336 224 N HA 0.074 4.815 4.740 0.001 0.000 0.290 224 N C -0.180 174.792 175.510 -0.898 0.000 1.058 224 N CA -0.467 52.246 53.050 -0.562 0.000 0.865 224 N CB 1.844 40.252 38.487 -0.133 0.000 1.581 224 N HN 0.931 nan 8.380 nan 0.000 0.480 225 Q N 0.583 119.972 119.800 -0.685 0.000 2.488 225 Q HA -0.010 4.331 4.340 0.001 0.000 0.211 225 Q C -0.635 175.284 176.000 -0.134 0.000 0.967 225 Q CA 0.950 56.572 55.803 -0.303 0.000 0.926 225 Q CB 0.195 28.967 28.738 0.056 0.000 0.992 225 Q HN 0.311 nan 8.270 nan 0.000 0.506 226 D N -0.134 120.194 120.400 -0.120 0.000 2.454 226 D HA 0.338 4.978 4.640 0.001 0.000 0.247 226 D C 0.256 176.529 176.300 -0.044 0.000 1.129 226 D CA -0.228 53.737 54.000 -0.057 0.000 0.877 226 D CB 1.386 42.159 40.800 -0.045 0.000 1.082 226 D HN 0.137 nan 8.370 nan 0.000 0.537 227 A N 2.647 125.471 122.820 0.006 0.000 2.024 227 A HA -0.164 4.157 4.320 0.001 0.000 0.220 227 A C 1.939 179.441 177.584 -0.136 0.000 1.164 227 A CA 2.123 54.158 52.037 -0.003 0.000 0.643 227 A CB -0.726 18.324 19.000 0.082 0.000 0.806 227 A HN 0.632 nan 8.150 nan 0.000 0.451 228 T N -2.837 111.653 114.554 -0.107 0.000 3.051 228 T HA 0.017 4.368 4.350 0.001 0.000 0.269 228 T C 1.278 175.903 174.700 -0.125 0.000 1.127 228 T CA 1.418 63.440 62.100 -0.130 0.000 1.107 228 T CB -0.191 68.621 68.868 -0.094 0.000 0.898 228 T HN 0.536 nan 8.240 nan 0.000 0.517 229 K N 1.456 121.793 120.400 -0.105 0.000 2.373 229 K HA 0.237 4.558 4.320 0.001 0.000 0.202 229 K C 0.900 177.444 176.600 -0.095 0.000 1.025 229 K CA -0.104 56.130 56.287 -0.087 0.000 1.115 229 K CB 0.688 33.154 32.500 -0.057 0.000 0.858 229 K HN 0.515 nan 8.250 nan 0.000 0.525 230 S N 0.206 115.820 115.700 -0.144 0.000 2.666 230 S HA 0.207 4.678 4.470 0.001 0.000 0.279 230 S C 0.694 175.136 174.600 -0.263 0.000 1.149 230 S CA -0.670 57.443 58.200 -0.145 0.000 1.020 230 S CB 0.998 64.126 63.200 -0.119 0.000 1.127 230 S HN 0.100 nan 8.310 nan 0.000 0.537 231 E N 0.135 120.169 120.200 -0.277 0.000 2.419 231 E HA 0.063 4.414 4.350 0.001 0.000 0.190 231 E C 1.873 178.105 176.600 -0.612 0.000 1.040 231 E CA -0.263 55.974 56.400 -0.271 0.000 0.900 231 E CB 0.007 29.715 29.700 0.015 0.000 1.054 231 E HN 0.634 nan 8.360 nan 0.000 0.462 232 R N -0.054 119.659 120.500 -1.312 0.000 2.117 232 R HA -0.136 4.205 4.340 0.001 0.000 0.243 232 R C 1.800 177.764 176.300 -0.560 0.000 1.143 232 R CA 1.276 56.516 56.100 -1.433 0.000 0.968 232 R CB -0.780 28.413 30.300 -1.846 0.000 0.863 232 R HN -0.007 nan 8.270 nan 0.000 0.444 233 V N 1.797 121.463 119.914 -0.414 0.000 2.270 233 V HA -0.211 3.910 4.120 0.001 0.000 0.245 233 V C 2.824 178.831 176.094 -0.144 0.000 1.043 233 V CA 1.988 64.146 62.300 -0.236 0.000 1.014 233 V CB -0.786 30.923 31.823 -0.190 0.000 0.645 233 V HN 0.588 nan 8.190 nan 0.000 0.447 234 A N 0.027 122.770 122.820 -0.128 0.000 1.908 234 A HA -0.172 4.149 4.320 0.001 0.000 0.218 234 A C 2.418 180.000 177.584 -0.003 0.000 1.181 234 A CA 2.294 54.299 52.037 -0.053 0.000 0.627 234 A CB -0.881 18.098 19.000 -0.036 0.000 0.818 234 A HN 0.591 nan 8.150 nan 0.000 0.445 235 A N -0.953 121.880 122.820 0.021 0.000 1.933 235 A HA 0.281 4.602 4.320 0.001 0.000 0.218 235 A C 1.814 179.470 177.584 0.120 0.000 1.175 235 A CA 1.812 53.936 52.037 0.144 0.000 0.628 235 A CB -1.125 18.100 19.000 0.375 0.000 0.814 235 A HN 2.173 nan 8.150 nan 0.000 0.444 236 A N -0.811 122.042 122.820 0.055 0.000 2.640 236 A HA -0.187 4.134 4.320 0.001 0.000 0.300 236 A C 0.402 178.057 177.584 0.119 0.000 1.499 236 A CA 0.847 52.912 52.037 0.047 0.000 0.759 236 A CB -1.701 17.316 19.000 0.027 0.000 1.048 236 A HN 0.538 nan 8.150 nan 0.000 0.450 237 R N 0.117 120.742 120.500 0.208 0.000 2.643 237 R HA 0.331 4.672 4.340 0.001 0.000 0.270 237 R C -2.096 174.360 176.300 0.261 0.000 1.061 237 R CA -0.918 55.354 56.100 0.285 0.000 1.107 237 R CB -0.028 30.557 30.300 0.475 0.000 0.999 237 R HN 0.541 nan 8.270 nan 0.000 0.460 238 P HA 0.119 nan 4.420 nan 0.000 0.274 238 P C 0.483 177.974 177.300 0.319 0.000 1.237 238 P CA 0.117 63.344 63.100 0.213 0.000 0.793 238 P CB 1.086 32.872 31.700 0.143 0.000 0.977 239 G N 0.516 109.462 108.800 0.243 0.000 2.491 239 G HA2 -0.117 3.844 3.960 0.001 0.000 0.203 239 G HA3 -0.117 3.844 3.960 0.001 0.000 0.203 239 G C -0.425 174.636 174.900 0.268 0.000 1.052 239 G CA -0.209 45.055 45.100 0.274 0.000 0.675 239 G HN 0.541 nan 8.290 nan 0.000 0.504 240 L N 0.775 122.149 121.223 0.252 0.000 2.469 240 L HA 0.515 4.856 4.340 0.001 0.000 0.256 240 L C -2.557 174.288 176.870 -0.042 0.000 1.006 240 L CA -2.122 52.774 54.840 0.095 0.000 0.832 240 L CB 2.539 44.658 42.059 0.101 0.000 1.421 240 L HN -0.060 nan 8.230 nan 0.000 0.410 241 P HA 0.108 nan 4.420 nan 0.000 0.269 241 P C -2.153 175.028 177.300 -0.197 0.000 1.209 241 P CA -0.900 62.139 63.100 -0.103 0.000 0.776 241 P CB 0.271 31.918 31.700 -0.090 0.000 0.876 242 P HA -0.225 nan 4.420 nan 0.000 0.216 242 P C 0.880 177.962 177.300 -0.363 0.000 1.154 242 P CA 1.620 64.532 63.100 -0.312 0.000 0.865 242 P CB -0.103 31.437 31.700 -0.266 0.000 0.789 243 E N -0.997 119.039 120.200 -0.273 0.000 2.401 243 E HA -0.170 4.181 4.350 0.001 0.000 0.199 243 E C 1.559 177.992 176.600 -0.280 0.000 1.023 243 E CA 0.849 57.095 56.400 -0.258 0.000 0.859 243 E CB -0.495 29.094 29.700 -0.184 0.000 0.780 243 E HN 0.298 nan 8.360 nan 0.000 0.523 244 E N -0.110 119.912 120.200 -0.297 0.000 2.476 244 E HA 0.080 4.431 4.350 0.001 0.000 0.199 244 E C -0.337 176.023 176.600 -0.399 0.000 1.021 244 E CA 0.063 56.283 56.400 -0.301 0.000 0.907 244 E CB 0.386 29.982 29.700 -0.174 0.000 0.974 244 E HN 0.224 nan 8.360 nan 0.000 0.489 245 Q N 0.580 120.072 119.800 -0.514 0.000 2.288 245 Q HA 0.292 4.633 4.340 0.001 0.000 0.258 245 Q C -0.341 175.571 176.000 -0.148 0.000 0.957 245 Q CA 0.004 55.396 55.803 -0.686 0.000 0.919 245 Q CB 0.886 28.856 28.738 -1.280 0.000 1.185 245 Q HN 0.380 nan 8.270 nan 0.000 0.408 246 H N -2.344 116.813 119.070 0.145 0.000 2.967 246 H HA 0.245 4.802 4.556 0.001 0.000 0.318 246 H C -0.132 175.488 175.328 0.488 0.000 1.375 246 H CA -1.300 54.943 56.048 0.325 0.000 1.132 246 H CB 0.189 30.049 29.762 0.164 0.000 1.848 246 H HN 0.568 nan 8.280 nan 0.000 0.524 247 C N 0.575 120.109 119.300 0.391 0.000 2.411 247 C HA -0.123 4.338 4.460 0.001 0.000 0.279 247 C C 3.001 178.030 174.990 0.065 0.000 1.288 247 C CA 1.421 60.582 59.018 0.237 0.000 1.764 247 C CB -1.621 26.231 27.740 0.187 0.000 1.974 247 C HN 0.832 nan 8.230 nan 0.000 0.498 248 A N 2.002 124.711 122.820 -0.185 0.000 1.986 248 A HA -0.209 4.111 4.320 0.001 0.000 0.220 248 A C 1.567 179.133 177.584 -0.030 0.000 1.171 248 A CA 1.935 53.834 52.037 -0.230 0.000 0.640 248 A CB -0.812 17.867 19.000 -0.535 0.000 0.811 248 A HN 0.926 nan 8.150 nan 0.000 0.451 249 N N -2.006 116.795 118.700 0.169 0.000 2.401 249 N HA 0.223 4.964 4.740 0.001 0.000 0.264 249 N C -0.300 175.249 175.510 0.065 0.000 1.238 249 N CA -0.285 52.888 53.050 0.205 0.000 0.889 249 N CB 0.142 38.845 38.487 0.360 0.000 1.196 249 N HN 0.315 nan 8.380 nan 0.000 0.511 250 C N 1.065 120.322 119.300 -0.071 0.000 2.366 250 C HA 0.234 4.695 4.460 0.001 0.000 0.345 250 C C 1.864 176.579 174.990 -0.459 0.000 1.209 250 C CA -0.176 58.570 59.018 -0.454 0.000 2.050 250 C CB 1.671 29.240 27.740 -0.285 0.000 2.359 250 C HN 0.541 nan 8.230 nan 0.000 0.527 251 Q N 2.175 121.519 119.800 -0.761 0.000 2.226 251 Q HA -0.031 4.310 4.340 0.001 0.000 0.204 251 Q C 0.829 176.464 176.000 -0.608 0.000 0.975 251 Q CA 2.261 57.616 55.803 -0.745 0.000 0.866 251 Q CB -0.245 27.872 28.738 -1.035 0.000 0.915 251 Q HN 0.852 nan 8.270 nan 0.000 0.440 252 F N -0.598 119.267 119.950 -0.142 0.000 2.765 252 F HA 0.251 4.779 4.527 0.001 0.000 0.302 252 F C 1.005 176.777 175.800 -0.048 0.000 1.111 252 F CA -0.262 57.683 58.000 -0.092 0.000 1.359 252 F CB -0.499 38.438 39.000 -0.104 0.000 1.097 252 F HN 0.111 nan 8.300 nan 0.000 0.577 253 M N 2.104 121.731 119.600 0.045 0.000 2.248 253 M HA 0.018 4.499 4.480 0.001 0.000 0.345 253 M C -0.069 176.261 176.300 0.049 0.000 1.243 253 M CA 0.652 55.986 55.300 0.058 0.000 1.090 253 M CB 0.535 33.147 32.600 0.021 0.000 1.683 253 M HN 0.256 nan 8.290 nan 0.000 0.450 254 Q N 4.052 123.889 119.800 0.063 0.000 2.413 254 Q HA 0.437 4.778 4.340 0.001 0.000 0.258 254 Q C 0.010 176.037 176.000 0.044 0.000 1.037 254 Q CA -0.238 55.595 55.803 0.050 0.000 0.764 254 Q CB 1.204 29.977 28.738 0.058 0.000 1.217 254 Q HN 0.938 nan 8.270 nan 0.000 0.490 255 A N 3.429 126.267 122.820 0.030 0.000 1.930 255 A HA -0.134 4.187 4.320 0.001 0.000 0.217 255 A C 1.038 178.642 177.584 0.033 0.000 1.175 255 A CA 1.592 53.647 52.037 0.029 0.000 0.627 255 A CB -0.066 18.944 19.000 0.017 0.000 0.815 255 A HN 0.765 nan 8.150 nan 0.000 0.443 256 D N -0.062 120.355 120.400 0.028 0.000 3.134 256 D HA 0.483 5.124 4.640 0.001 0.000 0.248 256 D C -0.028 176.289 176.300 0.029 0.000 1.273 256 D CA 0.384 54.400 54.000 0.026 0.000 0.904 256 D CB -0.379 40.432 40.800 0.019 0.000 1.089 256 D HN 0.383 nan 8.370 nan 0.000 0.478 257 A N 0.523 123.366 122.820 0.037 0.000 2.320 257 A HA 0.772 5.093 4.320 0.001 0.000 0.334 257 A C 0.220 177.824 177.584 0.033 0.000 1.147 257 A CA -0.537 51.522 52.037 0.037 0.000 0.820 257 A CB 1.085 20.114 19.000 0.048 0.000 1.218 257 A HN 0.435 nan 8.150 nan 0.000 0.482 258 A N 0.189 123.024 122.820 0.024 0.000 2.546 258 A HA 0.451 4.772 4.320 0.001 0.000 0.243 258 A C 1.575 179.170 177.584 0.019 0.000 1.063 258 A CA 0.917 52.965 52.037 0.017 0.000 0.757 258 A CB -0.973 18.032 19.000 0.009 0.000 0.991 258 A HN 2.755 nan 8.150 nan 0.000 0.503 259 G N 0.968 109.780 108.800 0.019 0.000 2.168 259 G HA2 0.097 4.058 3.960 0.001 0.000 0.263 259 G HA3 0.097 4.058 3.960 0.001 0.000 0.263 259 G C 0.644 175.572 174.900 0.046 0.000 0.977 259 G CA 0.654 45.765 45.100 0.018 0.000 0.659 259 G HN 2.246 nan 8.290 nan 0.000 0.533 260 A N -0.063 122.795 122.820 0.063 0.000 2.445 260 A HA 0.739 5.060 4.320 0.001 0.000 0.242 260 A C 0.979 178.624 177.584 0.103 0.000 1.075 260 A CA 1.571 53.668 52.037 0.100 0.000 0.777 260 A CB 0.386 19.436 19.000 0.082 0.000 1.013 260 A HN 1.856 nan 8.150 nan 0.000 0.493 261 T N -1.809 112.834 114.554 0.147 0.000 2.573 261 T HA 0.405 4.756 4.350 0.001 0.000 0.259 261 T C 0.602 175.363 174.700 0.101 0.000 0.886 261 T CA 0.316 62.493 62.100 0.129 0.000 1.110 261 T CB 0.338 69.313 68.868 0.179 0.000 1.421 261 T HN 0.320 nan 8.240 nan 0.000 0.523 262 D N 0.167 120.619 120.400 0.086 0.000 2.117 262 D HA -0.040 4.601 4.640 0.001 0.000 0.197 262 D C 1.792 178.094 176.300 0.004 0.000 0.987 262 D CA 1.472 55.496 54.000 0.041 0.000 0.829 262 D CB 0.026 40.851 40.800 0.041 0.000 0.961 262 D HN 0.713 nan 8.370 nan 0.000 0.460 263 E N -1.828 118.382 120.200 0.016 0.000 2.340 263 E HA 0.080 4.431 4.350 0.001 0.000 0.198 263 E C -0.473 175.871 176.600 -0.426 0.000 0.961 263 E CA 0.044 56.327 56.400 -0.195 0.000 0.905 263 E CB 0.272 29.858 29.700 -0.189 0.000 0.884 263 E HN 0.112 nan 8.360 nan 0.000 0.491 264 W N 1.172 122.487 121.300 0.025 0.000 2.656 264 W HA 0.526 5.187 4.660 0.001 0.000 0.327 264 W C -0.257 176.273 176.519 0.017 0.000 1.041 264 W CA -0.914 56.446 57.345 0.025 0.000 1.229 264 W CB 1.282 30.754 29.460 0.020 0.000 1.397 264 W HN -0.368 nan 8.180 nan 0.000 0.479 265 K N 1.153 121.670 120.400 0.196 0.000 2.409 265 K HA 0.752 5.073 4.320 0.001 0.000 0.252 265 K C 0.177 176.850 176.600 0.122 0.000 1.036 265 K CA -1.068 55.295 56.287 0.126 0.000 0.871 265 K CB 1.134 33.675 32.500 0.068 0.000 1.374 265 K HN 0.593 nan 8.250 nan 0.000 0.459 266 G N -0.442 108.414 108.800 0.092 0.000 2.557 266 G HA2 0.444 4.405 3.960 0.001 0.000 0.292 266 G HA3 0.444 4.405 3.960 0.001 0.000 0.292 266 G C -0.882 174.081 174.900 0.104 0.000 1.237 266 G CA -0.299 44.855 45.100 0.090 0.000 0.978 266 G HN 0.502 nan 8.290 nan 0.000 0.498 267 C N -0.291 119.085 119.300 0.126 0.000 2.642 267 C HA 0.452 4.913 4.460 0.001 0.000 0.344 267 C C 1.310 176.360 174.990 0.100 0.000 1.110 267 C CA -0.583 58.527 59.018 0.153 0.000 1.298 267 C CB 0.703 28.598 27.740 0.258 0.000 1.827 267 C HN 0.926 nan 8.230 nan 0.000 0.467 268 Q N 2.477 122.317 119.800 0.068 0.000 2.248 268 Q HA -0.142 4.198 4.340 0.001 0.000 0.208 268 Q C 1.275 177.196 176.000 -0.132 0.000 0.984 268 Q CA 1.549 57.340 55.803 -0.020 0.000 0.875 268 Q CB 0.058 28.784 28.738 -0.021 0.000 0.910 268 Q HN 0.825 nan 8.270 nan 0.000 0.433 269 L N -0.824 120.271 121.223 -0.214 0.000 2.591 269 L HA 0.093 4.434 4.340 0.001 0.000 0.228 269 L C -0.078 176.471 176.870 -0.536 0.000 1.133 269 L CA -0.049 54.538 54.840 -0.422 0.000 0.880 269 L CB 0.348 42.063 42.059 -0.573 0.000 1.033 269 L HN 0.074 nan 8.230 nan 0.000 0.450 270 F N -0.034 119.862 119.950 -0.090 0.000 2.584 270 F HA 0.372 4.900 4.527 0.001 0.000 0.328 270 F C -2.287 173.477 175.800 -0.061 0.000 1.407 270 F CA -2.720 55.228 58.000 -0.086 0.000 1.145 270 F CB 0.293 39.220 39.000 -0.120 0.000 1.440 270 F HN -0.216 nan 8.300 nan 0.000 0.580 271 P HA 0.140 nan 4.420 nan 0.000 0.262 271 P C 0.933 178.264 177.300 0.052 0.000 1.182 271 P CA 1.147 64.274 63.100 0.044 0.000 0.761 271 P CB 0.637 32.342 31.700 0.008 0.000 0.795 272 G N 1.283 110.105 108.800 0.037 0.000 2.155 272 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 272 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 272 G C 0.202 175.109 174.900 0.013 0.000 0.983 272 G CA 0.127 45.239 45.100 0.021 0.000 0.676 272 G HN 0.496 nan 8.290 nan 0.000 0.528 273 K N -0.838 119.577 120.400 0.025 0.000 2.346 273 K HA 0.848 5.169 4.320 0.001 0.000 0.238 273 K C -0.068 176.524 176.600 -0.013 0.000 1.039 273 K CA -0.779 55.493 56.287 -0.025 0.000 0.861 273 K CB 1.783 34.238 32.500 -0.075 0.000 1.278 273 K HN 0.169 nan 8.250 nan 0.000 0.460 274 L N 1.822 123.024 121.223 -0.035 0.000 2.408 274 L HA 0.489 4.830 4.340 0.001 0.000 0.268 274 L C -0.368 176.571 176.870 0.115 0.000 0.986 274 L CA -1.261 53.619 54.840 0.067 0.000 0.820 274 L CB 1.603 43.734 42.059 0.120 0.000 1.303 274 L HN 0.536 nan 8.230 nan 0.000 0.411 275 I N -0.596 120.060 120.570 0.142 0.000 2.947 275 I HA 0.502 4.673 4.170 0.001 0.000 0.314 275 I C -0.252 176.011 176.117 0.244 0.000 1.028 275 I CA -0.688 60.696 61.300 0.140 0.000 1.077 275 I CB 1.113 39.112 38.000 -0.002 0.000 1.274 275 I HN 0.466 nan 8.210 nan 0.000 0.485 276 N N 1.128 119.881 118.700 0.088 0.000 2.455 276 N HA 0.347 5.088 4.740 0.001 0.000 0.280 276 N C 1.090 176.482 175.510 -0.197 0.000 1.055 276 N CA -0.438 52.331 53.050 -0.469 0.000 0.961 276 N CB 1.460 39.549 38.487 -0.662 0.000 1.121 276 N HN 0.720 nan 8.380 nan 0.000 0.476 277 V N 1.057 120.812 119.914 -0.265 0.000 2.660 277 V HA -0.203 3.918 4.120 0.001 0.000 0.257 277 V C 0.698 176.693 176.094 -0.165 0.000 1.088 277 V CA 1.758 63.955 62.300 -0.172 0.000 1.106 277 V CB -0.852 30.859 31.823 -0.188 0.000 0.686 277 V HN 0.687 nan 8.190 nan 0.000 0.481 278 N N 1.048 119.674 118.700 -0.123 0.000 2.336 278 N HA 0.330 5.071 4.740 0.001 0.000 0.189 278 N C 1.030 176.597 175.510 0.095 0.000 1.113 278 N CA 0.509 53.568 53.050 0.015 0.000 0.858 278 N CB 0.312 38.791 38.487 -0.014 0.000 0.970 278 N HN 0.685 nan 8.380 nan 0.000 0.471 279 G N -0.101 108.761 108.800 0.103 0.000 2.553 279 G HA2 0.321 4.281 3.960 0.001 0.000 0.278 279 G HA3 0.321 4.281 3.960 0.001 0.000 0.278 279 G C -1.146 173.965 174.900 0.352 0.000 1.349 279 G CA -0.316 44.878 45.100 0.157 0.000 1.037 279 G HN 0.293 nan 8.290 nan 0.000 0.508 280 W N -0.937 120.432 121.300 0.115 0.000 3.298 280 W HA 0.482 5.142 4.660 0.001 0.000 0.302 280 W C -0.530 176.153 176.519 0.274 0.000 1.255 280 W CA -0.157 57.312 57.345 0.207 0.000 1.196 280 W CB 1.145 30.637 29.460 0.055 0.000 1.364 280 W HN 0.979 nan 8.180 nan 0.000 0.566 281 S N 1.983 117.346 115.700 -0.562 0.000 2.607 281 S HA 0.683 5.154 4.470 0.001 0.000 0.273 281 S C -0.023 173.757 174.600 -1.366 0.000 1.148 281 S CA -0.293 57.623 58.200 -0.474 0.000 0.833 281 S CB 1.352 64.606 63.200 0.090 0.000 1.130 281 S HN 1.405 nan 8.310 nan 0.000 0.470 282 A N 0.806 123.200 122.820 -0.711 0.000 2.264 282 A HA 0.261 4.582 4.320 0.001 0.000 0.207 282 A C 1.422 178.895 177.584 -0.184 0.000 1.196 282 A CA 0.937 52.732 52.037 -0.404 0.000 0.778 282 A CB -1.007 17.997 19.000 0.007 0.000 0.779 282 A HN 0.791 nan 8.150 nan 0.000 0.483 283 S N -1.938 113.647 115.700 -0.191 0.000 2.539 283 S HA 0.080 4.550 4.470 0.001 0.000 0.221 283 S C 0.056 174.714 174.600 0.096 0.000 0.987 283 S CA -0.830 57.362 58.200 -0.013 0.000 0.929 283 S CB -0.226 62.947 63.200 -0.046 0.000 0.832 283 S HN 0.722 nan 8.310 nan 0.000 0.492 284 W N 3.444 124.606 121.300 -0.230 0.000 2.409 284 W HA 0.091 4.751 4.660 0.001 0.000 0.338 284 W C -0.541 175.970 176.519 -0.014 0.000 1.273 284 W CA 1.182 58.442 57.345 -0.142 0.000 1.299 284 W CB 0.185 29.516 29.460 -0.216 0.000 1.192 284 W HN -0.087 nan 8.180 nan 0.000 0.565 285 T N 7.928 121.907 114.554 -0.958 0.000 2.991 285 T HA 0.209 4.560 4.350 0.001 0.000 0.303 285 T C -0.508 173.347 174.700 -1.409 0.000 1.015 285 T CA -0.876 60.681 62.100 -0.904 0.000 1.007 285 T CB 1.063 69.577 68.868 -0.591 0.000 1.034 285 T HN 0.429 nan 8.240 nan 0.000 0.446 286 L N 3.230 123.719 121.223 -1.223 0.000 2.559 286 L HA 0.163 4.504 4.340 0.001 0.000 0.274 286 L C 0.834 177.403 176.870 -0.501 0.000 1.205 286 L CA 0.133 54.497 54.840 -0.793 0.000 0.907 286 L CB 0.455 42.380 42.059 -0.224 0.000 1.153 286 L HN 0.645 nan 8.230 nan 0.000 0.490 287 K N 4.109 124.277 120.400 -0.386 0.000 2.412 287 K HA 0.247 4.568 4.320 0.001 0.000 0.281 287 K C -0.334 176.164 176.600 -0.170 0.000 1.027 287 K CA -0.342 55.776 56.287 -0.282 0.000 0.989 287 K CB 0.772 33.154 32.500 -0.196 0.000 0.935 287 K HN 0.684 nan 8.250 nan 0.000 0.475 288 A N 4.068 126.795 122.820 -0.155 0.000 2.341 288 A HA 0.594 4.914 4.320 0.001 0.000 0.326 288 A C 0.191 177.735 177.584 -0.068 0.000 1.402 288 A CA 0.320 52.300 52.037 -0.095 0.000 0.957 288 A CB -0.128 18.818 19.000 -0.089 0.000 1.151 288 A HN 1.031 nan 8.150 nan 0.000 0.533 289 G N 0.000 108.771 108.800 -0.048 0.000 5.446 289 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 289 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 289 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925