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 3g76_1_B DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRTTH 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.613 174.600 0.021 0.000 1.055 253 S CA 0.000 58.210 58.200 0.016 0.000 1.107 253 S CB 0.000 63.209 63.200 0.015 0.000 0.593 254 T N 2.795 117.361 114.554 0.020 0.000 2.932 254 T HA 0.247 4.604 4.350 0.012 0.000 0.312 254 T C 0.166 174.884 174.700 0.030 0.000 1.071 254 T CA 0.304 62.419 62.100 0.025 0.000 1.128 254 T CB -0.086 68.793 68.868 0.019 0.000 0.984 254 T HN 0.550 nan 8.240 nan 0.000 0.549 255 N N 2.713 121.441 118.700 0.047 0.000 2.609 255 N HA 0.380 5.127 4.740 0.012 0.000 0.268 255 N C -1.308 174.251 175.510 0.081 0.000 1.106 255 N CA -0.327 52.764 53.050 0.068 0.000 0.823 255 N CB 0.328 38.876 38.487 0.103 0.000 1.263 255 N HN 0.467 nan 8.380 nan 0.000 0.533 256 L N 2.444 123.656 121.223 -0.019 0.000 2.319 256 L HA 0.729 5.076 4.340 0.012 0.000 0.267 256 L C -1.836 174.792 176.870 -0.403 0.000 1.011 256 L CA -2.169 52.611 54.840 -0.100 0.000 0.818 256 L CB 1.979 44.006 42.059 -0.052 0.000 1.316 256 L HN 0.390 nan 8.230 nan 0.000 0.432 257 P HA 0.115 nan 4.420 nan 0.000 0.268 257 P C -0.075 176.982 177.300 -0.405 0.000 1.204 257 P CA -0.152 62.459 63.100 -0.815 0.000 0.768 257 P CB 0.906 32.416 31.700 -0.315 0.000 0.842 258 R N 1.569 121.839 120.500 -0.384 0.000 2.115 258 R HA -0.054 4.293 4.340 0.012 0.000 0.230 258 R C 0.540 176.781 176.300 -0.097 0.000 1.111 258 R CA 0.941 56.930 56.100 -0.184 0.000 0.976 258 R CB -0.007 30.211 30.300 -0.137 0.000 0.870 258 R HN 0.463 nan 8.270 nan 0.000 0.445 259 N N -0.238 118.419 118.700 -0.072 0.000 2.762 259 N HA 0.169 4.916 4.740 0.012 0.000 0.252 259 N C -2.352 173.174 175.510 0.026 0.000 1.269 259 N CA -2.097 50.939 53.050 -0.023 0.000 0.799 259 N CB 1.475 39.951 38.487 -0.019 0.000 1.173 259 N HN -0.213 nan 8.380 nan 0.000 0.516 260 P HA -0.145 nan 4.420 nan 0.000 0.218 260 P C 1.488 178.762 177.300 -0.044 0.000 1.148 260 P CA 0.892 64.008 63.100 0.028 0.000 0.822 260 P CB 0.354 32.052 31.700 -0.002 0.000 0.784 261 S N -1.094 114.556 115.700 -0.084 0.000 2.400 261 S HA -0.200 4.277 4.470 0.012 0.000 0.234 261 S C 1.481 175.958 174.600 -0.204 0.000 1.049 261 S CA 1.450 59.568 58.200 -0.135 0.000 1.039 261 S CB -0.735 62.380 63.200 -0.143 0.000 0.856 261 S HN -0.055 nan 8.310 nan 0.000 0.465 262 M N 0.535 119.986 119.600 -0.249 0.000 2.475 262 M HA 0.418 4.905 4.480 0.012 0.000 0.283 262 M C 1.635 177.713 176.300 -0.370 0.000 1.165 262 M CA 0.122 55.200 55.300 -0.371 0.000 0.976 262 M CB -0.703 31.445 32.600 -0.754 0.000 1.428 262 M HN 0.454 nan 8.290 nan 0.000 0.495 263 A N -0.283 122.371 122.820 -0.278 0.000 2.067 263 A HA -0.057 4.270 4.320 0.012 0.000 0.219 263 A C 1.057 178.319 177.584 -0.538 0.000 1.158 263 A CA 0.835 52.550 52.037 -0.537 0.000 0.661 263 A CB -0.246 18.711 19.000 -0.072 0.000 0.801 263 A HN 0.342 nan 8.150 nan 0.000 0.452 264 D N -2.505 117.710 120.400 -0.309 0.000 2.360 264 D HA 0.167 4.814 4.640 0.012 0.000 0.242 264 D C 0.496 176.697 176.300 -0.166 0.000 1.184 264 D CA -0.036 53.852 54.000 -0.186 0.000 0.930 264 D CB 0.564 41.294 40.800 -0.117 0.000 1.161 264 D HN 0.323 nan 8.370 nan 0.000 0.447 265 Y N 1.409 121.619 120.300 -0.149 0.000 2.301 265 Y HA -0.069 4.488 4.550 0.011 0.000 0.295 265 Y C 1.895 177.780 175.900 -0.025 0.000 1.119 265 Y CA 1.250 59.301 58.100 -0.082 0.000 1.162 265 Y CB 0.279 38.722 38.460 -0.028 0.000 1.046 265 Y HN 0.330 nan 8.280 nan 0.000 0.538 266 E N 0.727 120.935 120.200 0.013 0.000 2.153 266 E HA -0.134 4.223 4.350 0.012 0.000 0.194 266 E C 2.273 178.838 176.600 -0.059 0.000 0.988 266 E CA 1.260 57.648 56.400 -0.019 0.000 0.811 266 E CB -0.507 29.231 29.700 0.065 0.000 0.746 266 E HN 0.559 nan 8.360 nan 0.000 0.466 267 A N 0.808 123.563 122.820 -0.108 0.000 1.933 267 A HA -0.184 4.143 4.320 0.012 0.000 0.218 267 A C 2.033 179.538 177.584 -0.130 0.000 1.175 267 A CA 1.421 53.370 52.037 -0.147 0.000 0.628 267 A CB -0.230 18.649 19.000 -0.201 0.000 0.814 267 A HN 0.076 nan 8.150 nan 0.000 0.444 268 R N -0.584 119.802 120.500 -0.189 0.000 2.052 268 R HA -0.054 4.293 4.340 0.012 0.000 0.226 268 R C 2.000 178.228 176.300 -0.120 0.000 1.145 268 R CA 1.522 57.528 56.100 -0.156 0.000 0.952 268 R CB -0.661 29.569 30.300 -0.116 0.000 0.847 268 R HN 0.631 nan 8.270 nan 0.000 0.431 269 I N -0.639 119.783 120.570 -0.247 0.000 2.423 269 I HA -0.232 3.945 4.170 0.012 0.000 0.254 269 I C 2.071 178.195 176.117 0.011 0.000 1.151 269 I CA 1.302 62.562 61.300 -0.067 0.000 1.421 269 I CB -0.758 37.084 38.000 -0.264 0.000 1.079 269 I HN -0.004 nan 8.210 nan 0.000 0.431 270 F N 2.535 122.406 119.950 -0.131 0.000 2.091 270 F HA -0.319 4.215 4.527 0.012 0.000 0.299 270 F C 2.806 178.548 175.800 -0.097 0.000 1.103 270 F CA 2.654 60.600 58.000 -0.089 0.000 1.228 270 F CB -0.514 38.429 39.000 -0.096 0.000 0.984 270 F HN 0.261 nan 8.300 nan 0.000 0.477 271 T N -1.781 112.798 114.554 0.042 0.000 2.737 271 T HA -0.297 4.060 4.350 0.012 0.000 0.269 271 T C 1.460 176.007 174.700 -0.255 0.000 1.040 271 T CA 1.438 63.455 62.100 -0.139 0.000 1.142 271 T CB -1.356 67.322 68.868 -0.316 0.000 0.861 271 T HN 0.274 nan 8.240 nan 0.000 0.456 272 F N 2.003 121.896 119.950 -0.095 0.000 2.697 272 F HA 0.446 4.982 4.527 0.016 0.000 0.297 272 F C 2.141 177.928 175.800 -0.022 0.000 1.203 272 F CA -0.581 57.353 58.000 -0.110 0.000 1.421 272 F CB -0.389 38.391 39.000 -0.367 0.000 1.033 272 F HN 0.256 nan 8.300 nan 0.000 0.512 273 G N -0.640 108.169 108.800 0.014 0.000 2.448 273 G HA2 -0.194 3.773 3.960 0.012 0.000 0.218 273 G HA3 -0.194 3.773 3.960 0.012 0.000 0.218 273 G C 1.516 176.426 174.900 0.016 0.000 1.135 273 G CA 1.057 46.100 45.100 -0.095 0.000 0.784 273 G HN 0.334 nan 8.290 nan 0.000 0.543 274 T N -0.459 114.159 114.554 0.106 0.000 3.248 274 T HA 0.184 4.540 4.350 0.012 0.000 0.271 274 T C -0.346 174.480 174.700 0.209 0.000 1.005 274 T CA -0.868 61.300 62.100 0.114 0.000 0.902 274 T CB -0.473 68.443 68.868 0.080 0.000 1.102 274 T HN 0.320 nan 8.240 nan 0.000 0.548 275 W N 2.711 124.043 121.300 0.053 0.000 2.481 275 W HA 0.278 4.942 4.660 0.008 0.000 0.320 275 W C 0.542 177.054 176.519 -0.011 0.000 1.209 275 W CA -0.797 56.609 57.345 0.102 0.000 1.400 275 W CB 0.372 29.952 29.460 0.199 0.000 1.361 275 W HN 0.439 nan 8.180 nan 0.000 0.456 276 I N 2.925 123.227 120.570 -0.447 0.000 3.860 276 I HA 0.159 4.336 4.170 0.012 0.000 0.319 276 I C -0.322 175.372 176.117 -0.706 0.000 1.279 276 I CA -0.047 60.934 61.300 -0.531 0.000 1.220 276 I CB -0.368 37.283 38.000 -0.580 0.000 1.027 276 I HN 0.105 nan 8.210 nan 0.000 0.428 277 Y N 1.778 121.611 120.300 -0.779 0.000 2.335 277 Y HA 0.316 4.872 4.550 0.010 0.000 0.323 277 Y C 2.085 177.797 175.900 -0.312 0.000 1.224 277 Y CA -0.014 57.725 58.100 -0.601 0.000 1.241 277 Y CB 1.200 39.172 38.460 -0.813 0.000 1.235 277 Y HN 0.038 nan 8.280 nan 0.000 0.492 278 S N -0.225 115.494 115.700 0.031 0.000 2.353 278 S HA -0.134 4.343 4.470 0.012 0.000 0.222 278 S C 0.610 175.266 174.600 0.093 0.000 1.035 278 S CA 0.792 59.024 58.200 0.053 0.000 1.025 278 S CB -1.334 61.903 63.200 0.063 0.000 0.902 278 S HN 0.470 nan 8.310 nan 0.000 0.440 279 V N 3.671 123.650 119.914 0.108 0.000 2.699 279 V HA -0.026 4.101 4.120 0.012 0.000 0.296 279 V C 0.738 176.875 176.094 0.071 0.000 1.030 279 V CA -0.267 62.058 62.300 0.043 0.000 1.219 279 V CB -1.477 30.257 31.823 -0.148 0.000 0.848 279 V HN 0.594 nan 8.190 nan 0.000 0.468 280 N N 5.390 124.071 118.700 -0.031 0.000 2.294 280 N HA -0.075 4.672 4.740 0.012 0.000 0.263 280 N C 1.162 176.486 175.510 -0.310 0.000 1.281 280 N CA 0.681 53.684 53.050 -0.079 0.000 0.846 280 N CB 0.753 39.209 38.487 -0.051 0.000 1.061 280 N HN 0.917 nan 8.380 nan 0.000 0.478 281 K N 2.577 122.751 120.400 -0.376 0.000 2.366 281 K HA -0.007 4.320 4.320 0.012 0.000 0.198 281 K C 0.923 177.115 176.600 -0.679 0.000 1.044 281 K CA 0.805 56.516 56.287 -0.960 0.000 0.973 281 K CB 0.248 32.315 32.500 -0.721 0.000 0.767 281 K HN 0.417 nan 8.250 nan 0.000 0.475 282 E N 1.639 121.684 120.200 -0.259 0.000 2.076 282 E HA -0.081 4.276 4.350 0.012 0.000 0.190 282 E C 2.032 178.638 176.600 0.010 0.000 0.979 282 E CA 1.058 57.444 56.400 -0.023 0.000 0.807 282 E CB 0.047 29.791 29.700 0.073 0.000 0.761 282 E HN 0.326 nan 8.360 nan 0.000 0.454 283 Q N 0.255 120.014 119.800 -0.069 0.000 2.030 283 Q HA -0.156 4.191 4.340 0.012 0.000 0.204 283 Q C 2.248 178.181 176.000 -0.112 0.000 0.986 283 Q CA 1.396 57.176 55.803 -0.039 0.000 0.843 283 Q CB -0.243 28.483 28.738 -0.021 0.000 0.904 283 Q HN 0.257 nan 8.270 nan 0.000 0.420 284 L N 0.249 121.325 121.223 -0.244 0.000 1.971 284 L HA -0.258 4.089 4.340 0.012 0.000 0.215 284 L C 2.601 179.525 176.870 0.089 0.000 1.072 284 L CA 1.222 55.978 54.840 -0.139 0.000 0.758 284 L CB -0.959 40.741 42.059 -0.598 0.000 0.889 284 L HN 0.236 nan 8.230 nan 0.000 0.433 285 A N -0.015 122.809 122.820 0.008 0.000 1.927 285 A HA -0.266 4.061 4.320 0.012 0.000 0.220 285 A C 2.461 180.226 177.584 0.302 0.000 1.185 285 A CA 2.095 54.260 52.037 0.214 0.000 0.639 285 A CB -0.637 18.364 19.000 0.003 0.000 0.820 285 A HN 0.357 nan 8.150 nan 0.000 0.451 286 R N -1.118 119.578 120.500 0.328 0.000 2.115 286 R HA 0.040 4.387 4.340 0.012 0.000 0.226 286 R C 2.173 178.549 176.300 0.128 0.000 1.100 286 R CA 0.871 57.154 56.100 0.304 0.000 0.980 286 R CB -0.283 30.156 30.300 0.231 0.000 0.875 286 R HN 0.504 nan 8.270 nan 0.000 0.445 287 A N -0.191 122.478 122.820 -0.252 0.000 2.239 287 A HA 0.120 4.447 4.320 0.012 0.000 0.209 287 A C 1.228 178.678 177.584 -0.223 0.000 1.171 287 A CA 1.037 52.536 52.037 -0.898 0.000 0.768 287 A CB -0.097 18.329 19.000 -0.957 0.000 0.790 287 A HN 0.472 nan 8.150 nan 0.000 0.478 288 G N -2.580 106.252 108.800 0.054 0.000 2.138 288 G HA2 -0.173 3.794 3.960 0.012 0.000 0.193 288 G HA3 -0.173 3.794 3.960 0.012 0.000 0.193 288 G C -0.204 174.736 174.900 0.067 0.000 0.998 288 G CA -0.098 45.075 45.100 0.121 0.000 0.668 288 G HN 0.255 nan 8.290 nan 0.000 0.516 289 F N 0.595 120.710 119.950 0.276 0.000 2.425 289 F HA 0.766 5.299 4.527 0.010 0.000 0.331 289 F C 0.474 176.447 175.800 0.287 0.000 1.085 289 F CA -1.435 56.713 58.000 0.246 0.000 1.028 289 F CB 1.267 40.377 39.000 0.184 0.000 1.177 289 F HN 0.278 nan 8.300 nan 0.000 0.487 290 Y N -0.018 120.368 120.300 0.143 0.000 2.457 290 Y HA 0.841 5.397 4.550 0.011 0.000 0.343 290 Y C -0.546 175.074 175.900 -0.466 0.000 0.994 290 Y CA -1.943 55.946 58.100 -0.352 0.000 1.031 290 Y CB 0.455 38.786 38.460 -0.215 0.000 1.246 290 Y HN 0.794 nan 8.280 nan 0.000 0.449 291 A N 3.253 125.482 122.820 -0.984 0.000 2.366 291 A HA 0.476 4.803 4.320 0.012 0.000 0.250 291 A C 0.148 177.600 177.584 -0.220 0.000 1.099 291 A CA -0.367 51.348 52.037 -0.536 0.000 0.794 291 A CB 0.257 18.968 19.000 -0.481 0.000 1.056 291 A HN 1.037 nan 8.150 nan 0.000 0.499 292 L N 0.202 121.391 121.223 -0.057 0.000 3.086 292 L HA 0.324 4.671 4.340 0.012 0.000 0.274 292 L C 1.543 178.441 176.870 0.048 0.000 1.184 292 L CA 0.619 55.451 54.840 -0.013 0.000 1.002 292 L CB 0.200 42.232 42.059 -0.046 0.000 1.383 292 L HN 1.214 nan 8.230 nan 0.000 0.582 293 G N 0.509 109.362 108.800 0.089 0.000 2.729 293 G HA2 -0.286 3.681 3.960 0.012 0.000 0.216 293 G HA3 -0.286 3.681 3.960 0.012 0.000 0.216 293 G C 0.260 175.227 174.900 0.113 0.000 1.252 293 G CA -0.250 44.910 45.100 0.099 0.000 0.751 293 G HN 0.329 nan 8.290 nan 0.000 0.527 294 E N 2.033 122.286 120.200 0.089 0.000 2.376 294 E HA 0.462 4.819 4.350 0.012 0.000 0.266 294 E C 1.444 178.114 176.600 0.117 0.000 1.009 294 E CA 1.321 57.770 56.400 0.082 0.000 0.902 294 E CB 0.321 30.049 29.700 0.048 0.000 0.972 294 E HN 1.342 nan 8.360 nan 0.000 0.439 295 G N 4.342 113.214 108.800 0.120 0.000 2.651 295 G HA2 -0.430 3.537 3.960 0.012 0.000 0.387 295 G HA3 -0.430 3.537 3.960 0.012 0.000 0.387 295 G C 0.518 175.483 174.900 0.109 0.000 1.291 295 G CA 1.033 46.218 45.100 0.142 0.000 0.958 295 G HN 0.760 nan 8.290 nan 0.000 0.549 296 D N 0.655 120.928 120.400 -0.211 0.000 2.342 296 D HA 0.149 4.796 4.640 0.012 0.000 0.221 296 D C 0.558 177.031 176.300 0.288 0.000 1.101 296 D CA 0.009 53.878 54.000 -0.218 0.000 0.837 296 D CB -0.056 40.287 40.800 -0.761 0.000 0.938 296 D HN 0.494 nan 8.370 nan 0.000 0.508 297 K N 0.978 121.476 120.400 0.164 0.000 2.466 297 K HA 0.205 4.531 4.320 0.012 0.000 0.278 297 K C 0.149 176.806 176.600 0.095 0.000 1.048 297 K CA 0.172 56.523 56.287 0.107 0.000 1.088 297 K CB 0.988 33.513 32.500 0.042 0.000 0.884 297 K HN 0.159 nan 8.250 nan 0.000 0.478 298 V N -0.155 119.784 119.914 0.043 0.000 3.007 298 V HA 0.550 4.676 4.120 0.012 0.000 0.311 298 V C -0.706 175.315 176.094 -0.121 0.000 1.120 298 V CA -1.189 61.056 62.300 -0.092 0.000 0.980 298 V CB 2.309 34.099 31.823 -0.055 0.000 1.033 298 V HN 0.564 nan 8.190 nan 0.000 0.429 299 K N 1.344 121.577 120.400 -0.278 0.000 2.318 299 K HA 0.597 4.924 4.320 0.012 0.000 0.249 299 K C -1.056 175.606 176.600 0.103 0.000 0.942 299 K CA -0.483 55.709 56.287 -0.158 0.000 0.808 299 K CB 2.127 34.439 32.500 -0.313 0.000 1.189 299 K HN 1.030 nan 8.250 nan 0.000 0.428 300 C N 4.002 123.402 119.300 0.166 0.000 2.527 300 C HA 0.207 4.673 4.460 0.012 0.000 0.396 300 C C 1.887 176.996 174.990 0.198 0.000 1.289 300 C CA -0.615 58.434 59.018 0.051 0.000 2.047 300 C CB -1.288 26.326 27.740 -0.211 0.000 2.568 300 C HN 0.923 nan 8.230 nan 0.000 0.573 301 F N 3.798 123.852 119.950 0.173 0.000 2.546 301 F HA 0.023 4.557 4.527 0.011 0.000 0.298 301 F C 1.828 177.633 175.800 0.009 0.000 1.120 301 F CA 1.726 59.776 58.000 0.083 0.000 1.456 301 F CB -0.613 38.327 39.000 -0.101 0.000 1.088 301 F HN 0.834 nan 8.300 nan 0.000 0.572 302 H N 0.273 118.725 119.070 -1.030 0.000 2.317 302 H HA 0.063 4.626 4.556 0.012 0.000 0.291 302 H C 2.031 177.146 175.328 -0.355 0.000 0.999 302 H CA 1.476 56.965 56.048 -0.931 0.000 1.336 302 H CB -0.113 29.023 29.762 -1.043 0.000 1.485 302 H HN 0.366 nan 8.280 nan 0.000 0.597 303 C N 0.646 119.932 119.300 -0.023 0.000 2.626 303 C HA 0.452 4.919 4.460 0.012 0.000 0.266 303 C C 1.707 176.633 174.990 -0.107 0.000 1.317 303 C CA 0.388 59.407 59.018 0.001 0.000 1.716 303 C CB -0.847 26.946 27.740 0.089 0.000 1.819 303 C HN 0.776 nan 8.230 nan 0.000 0.578 304 G N 0.711 109.439 108.800 -0.121 0.000 2.203 304 G HA2 -0.015 3.952 3.960 0.012 0.000 0.263 304 G HA3 -0.015 3.952 3.960 0.012 0.000 0.263 304 G C 0.445 175.219 174.900 -0.210 0.000 1.012 304 G CA 0.316 45.353 45.100 -0.104 0.000 0.749 304 G HN 1.259 nan 8.290 nan 0.000 0.512 305 G N -0.260 108.281 108.800 -0.431 0.000 2.380 305 G HA2 0.663 4.629 3.960 0.012 0.000 0.262 305 G HA3 0.663 4.629 3.960 0.012 0.000 0.262 305 G C 0.449 175.128 174.900 -0.369 0.000 1.243 305 G CA 0.449 44.973 45.100 -0.959 0.000 0.865 305 G HN 1.163 nan 8.290 nan 0.000 0.513 306 G N 0.473 109.186 108.800 -0.146 0.000 2.416 306 G HA2 0.617 4.584 3.960 0.012 0.000 0.329 306 G HA3 0.617 4.584 3.960 0.012 0.000 0.329 306 G C -0.788 174.126 174.900 0.024 0.000 1.173 306 G CA -0.653 44.438 45.100 -0.015 0.000 0.929 306 G HN 0.620 nan 8.290 nan 0.000 0.475 307 L N 1.278 122.454 121.223 -0.079 0.000 2.422 307 L HA 0.720 5.067 4.340 0.012 0.000 0.264 307 L C 0.371 177.091 176.870 -0.250 0.000 0.984 307 L CA -0.838 53.835 54.840 -0.278 0.000 0.819 307 L CB 2.785 44.547 42.059 -0.495 0.000 1.330 307 L HN 0.823 nan 8.230 nan 0.000 0.410 308 T N -3.320 111.006 114.554 -0.381 0.000 2.716 308 T HA 0.436 4.793 4.350 0.012 0.000 0.286 308 T C -0.445 174.047 174.700 -0.347 0.000 1.052 308 T CA -0.532 61.427 62.100 -0.236 0.000 1.024 308 T CB 1.619 70.409 68.868 -0.130 0.000 1.349 308 T HN 0.567 nan 8.240 nan 0.000 0.525 309 D N 0.021 120.326 120.400 -0.159 0.000 2.708 309 D HA -0.115 4.532 4.640 0.012 0.000 0.236 309 D C -0.889 175.352 176.300 -0.099 0.000 1.146 309 D CA 0.830 54.758 54.000 -0.120 0.000 0.662 309 D CB -1.583 39.136 40.800 -0.134 0.000 1.059 309 D HN 0.536 nan 8.370 nan 0.000 0.428 310 W N 0.425 121.654 121.300 -0.117 0.000 2.131 310 W HA 0.144 4.812 4.660 0.012 0.000 0.357 310 W C 1.309 177.816 176.519 -0.019 0.000 1.312 310 W CA 0.163 57.475 57.345 -0.054 0.000 1.334 310 W CB 0.442 29.876 29.460 -0.043 0.000 1.238 310 W HN -0.250 nan 8.180 nan 0.000 0.626 311 K N 1.096 121.685 120.400 0.314 0.000 2.221 311 K HA 0.305 4.632 4.320 0.012 0.000 0.243 311 K C -1.664 175.063 176.600 0.211 0.000 0.968 311 K CA -2.414 53.995 56.287 0.204 0.000 0.846 311 K CB 0.302 32.897 32.500 0.158 0.000 1.141 311 K HN -0.047 nan 8.250 nan 0.000 0.434 312 P HA -0.139 nan 4.420 nan 0.000 0.216 312 P C 0.985 178.360 177.300 0.124 0.000 1.153 312 P CA 1.354 64.526 63.100 0.120 0.000 0.848 312 P CB 0.259 32.012 31.700 0.087 0.000 0.787 313 S N -1.514 114.261 115.700 0.125 0.000 2.461 313 S HA -0.050 4.427 4.470 0.012 0.000 0.228 313 S C 0.930 175.627 174.600 0.162 0.000 1.005 313 S CA 0.153 58.426 58.200 0.123 0.000 0.942 313 S CB -1.021 62.241 63.200 0.104 0.000 0.776 313 S HN 0.155 nan 8.310 nan 0.000 0.514 314 E N 2.060 122.389 120.200 0.214 0.000 2.481 314 E HA 0.001 4.358 4.350 0.012 0.000 0.263 314 E C -0.758 176.037 176.600 0.325 0.000 0.992 314 E CA 0.233 56.809 56.400 0.294 0.000 0.938 314 E CB 0.315 30.260 29.700 0.409 0.000 0.933 314 E HN 0.290 nan 8.360 nan 0.000 0.453 315 D N 4.023 124.633 120.400 0.351 0.000 2.349 315 D HA 0.147 4.794 4.640 0.012 0.000 0.232 315 D C -1.985 174.612 176.300 0.495 0.000 1.071 315 D CA -2.248 51.968 54.000 0.360 0.000 0.832 315 D CB 1.583 42.585 40.800 0.337 0.000 1.086 315 D HN 0.109 nan 8.370 nan 0.000 0.504 316 P HA -0.092 nan 4.420 nan 0.000 0.217 316 P C 1.018 178.651 177.300 0.555 0.000 1.148 316 P CA 1.117 64.519 63.100 0.503 0.000 0.828 316 P CB 0.158 31.927 31.700 0.116 0.000 0.783 317 W N 0.014 121.614 121.300 0.501 0.000 2.407 317 W HA -0.038 4.626 4.660 0.007 0.000 0.305 317 W C 2.506 179.330 176.519 0.509 0.000 1.196 317 W CA 0.545 58.173 57.345 0.471 0.000 1.311 317 W CB -0.492 29.156 29.460 0.313 0.000 1.135 317 W HN -0.020 nan 8.180 nan 0.000 0.514 318 E N -0.107 120.497 120.200 0.674 0.000 2.077 318 E HA -0.253 4.104 4.350 0.012 0.000 0.193 318 E C 2.259 179.056 176.600 0.328 0.000 0.989 318 E CA 1.219 57.859 56.400 0.400 0.000 0.800 318 E CB -0.100 29.768 29.700 0.280 0.000 0.746 318 E HN 0.196 nan 8.360 nan 0.000 0.452 319 Q N -0.427 119.623 119.800 0.416 0.000 2.046 319 Q HA -0.189 4.158 4.340 0.012 0.000 0.200 319 Q C 2.012 178.336 176.000 0.540 0.000 0.975 319 Q CA 1.459 57.495 55.803 0.388 0.000 0.836 319 Q CB -0.662 28.239 28.738 0.272 0.000 0.896 319 Q HN 0.538 nan 8.270 nan 0.000 0.428 320 H N 0.394 119.827 119.070 0.605 0.000 2.265 320 H HA -0.206 4.357 4.556 0.011 0.000 0.293 320 H C 1.908 177.520 175.328 0.474 0.000 1.089 320 H CA 1.953 58.402 56.048 0.668 0.000 1.244 320 H CB 0.147 30.262 29.762 0.588 0.000 1.355 320 H HN 0.321 nan 8.280 nan 0.000 0.485 321 A N 0.801 123.950 122.820 0.548 0.000 1.930 321 A HA -0.166 4.161 4.320 0.012 0.000 0.217 321 A C 2.261 179.945 177.584 0.166 0.000 1.175 321 A CA 1.488 53.701 52.037 0.293 0.000 0.627 321 A CB -0.489 18.610 19.000 0.166 0.000 0.815 321 A HN 0.415 nan 8.150 nan 0.000 0.443 322 K N -1.327 119.095 120.400 0.037 0.000 2.063 322 K HA -0.202 4.125 4.320 0.012 0.000 0.208 322 K C 1.584 177.892 176.600 -0.487 0.000 1.048 322 K CA 1.904 58.003 56.287 -0.314 0.000 0.928 322 K CB -0.219 31.917 32.500 -0.606 0.000 0.713 322 K HN 0.749 nan 8.250 nan 0.000 0.442 323 W N -1.360 119.904 121.300 -0.060 0.000 2.842 323 W HA 0.124 4.790 4.660 0.010 0.000 0.267 323 W C 0.027 176.112 176.519 -0.724 0.000 1.219 323 W CA -0.464 56.612 57.345 -0.448 0.000 1.458 323 W CB 0.478 29.520 29.460 -0.696 0.000 1.006 323 W HN -0.084 nan 8.180 nan 0.000 0.603 324 Y N 0.843 121.380 120.300 0.395 0.000 2.535 324 Y HA 0.264 4.821 4.550 0.011 0.000 0.351 324 Y C -1.817 174.237 175.900 0.257 0.000 1.050 324 Y CA -2.119 56.173 58.100 0.321 0.000 1.168 324 Y CB 0.612 39.287 38.460 0.359 0.000 1.116 324 Y HN -0.228 nan 8.280 nan 0.000 0.654 325 P HA -0.049 nan 4.420 nan 0.000 0.227 325 P C 1.622 178.942 177.300 0.034 0.000 1.161 325 P CA 1.161 64.261 63.100 0.001 0.000 0.788 325 P CB 0.426 31.901 31.700 -0.374 0.000 0.822 326 G N 0.298 109.154 108.800 0.092 0.000 2.462 326 G HA2 -0.241 3.726 3.960 0.012 0.000 0.220 326 G HA3 -0.241 3.726 3.960 0.012 0.000 0.220 326 G C 0.698 175.664 174.900 0.110 0.000 1.121 326 G CA 0.143 45.297 45.100 0.090 0.000 0.758 326 G HN 0.422 nan 8.290 nan 0.000 0.559 327 C N 0.746 120.152 119.300 0.176 0.000 2.563 327 C HA 0.298 4.765 4.460 0.012 0.000 0.411 327 C C 1.906 176.923 174.990 0.045 0.000 1.386 327 C CA -0.035 59.079 59.018 0.160 0.000 1.703 327 C CB 0.494 28.398 27.740 0.274 0.000 2.596 327 C HN 0.380 nan 8.230 nan 0.000 0.605 328 K N 3.010 123.395 120.400 -0.024 0.000 2.242 328 K HA 0.056 4.383 4.320 0.012 0.000 0.200 328 K C 1.442 177.930 176.600 -0.188 0.000 1.050 328 K CA 1.171 57.397 56.287 -0.103 0.000 0.981 328 K CB -0.524 31.936 32.500 -0.068 0.000 0.795 328 K HN 0.900 nan 8.250 nan 0.000 0.477 329 Y N 0.612 120.627 120.300 -0.476 0.000 2.293 329 Y HA -0.113 4.443 4.550 0.011 0.000 0.291 329 Y C 1.694 177.556 175.900 -0.062 0.000 1.137 329 Y CA 1.039 58.965 58.100 -0.290 0.000 1.202 329 Y CB -0.118 38.172 38.460 -0.283 0.000 0.990 329 Y HN 0.021 nan 8.280 nan 0.000 0.537 330 L N 0.018 121.154 121.223 -0.145 0.000 2.083 330 L HA -0.160 4.187 4.340 0.012 0.000 0.209 330 L C 2.170 178.940 176.870 -0.166 0.000 1.083 330 L CA 1.665 56.415 54.840 -0.150 0.000 0.752 330 L CB -0.708 41.256 42.059 -0.159 0.000 0.899 330 L HN 0.446 nan 8.230 nan 0.000 0.433 331 L N -0.515 120.629 121.223 -0.131 0.000 2.179 331 L HA -0.123 4.224 4.340 0.012 0.000 0.208 331 L C 2.378 179.163 176.870 -0.141 0.000 1.096 331 L CA 1.817 56.594 54.840 -0.105 0.000 0.779 331 L CB -0.634 41.387 42.059 -0.063 0.000 0.922 331 L HN 0.580 nan 8.230 nan 0.000 0.443 332 E N -0.344 119.755 120.200 -0.169 0.000 2.106 332 E HA -0.226 4.131 4.350 0.012 0.000 0.192 332 E C 1.497 177.969 176.600 -0.214 0.000 0.984 332 E CA 0.980 57.289 56.400 -0.152 0.000 0.806 332 E CB 0.148 29.786 29.700 -0.104 0.000 0.750 332 E HN 0.603 nan 8.360 nan 0.000 0.458 333 Q N -0.852 118.743 119.800 -0.343 0.000 2.319 333 Q HA 0.091 4.438 4.340 0.012 0.000 0.202 333 Q C 1.064 176.750 176.000 -0.523 0.000 0.896 333 Q CA 0.224 55.783 55.803 -0.407 0.000 0.942 333 Q CB 0.961 29.407 28.738 -0.487 0.000 1.083 333 Q HN 0.092 nan 8.270 nan 0.000 0.510 334 K N -0.633 119.508 120.400 -0.432 0.000 2.567 334 K HA 0.180 4.507 4.320 0.012 0.000 0.218 334 K C 0.423 176.900 176.600 -0.206 0.000 1.440 334 K CA 0.718 56.734 56.287 -0.452 0.000 0.995 334 K CB 1.935 34.107 32.500 -0.547 0.000 1.186 334 K HN 0.220 nan 8.250 nan 0.000 0.593 335 G N 2.193 110.910 108.800 -0.139 0.000 2.787 335 G HA2 -0.239 3.728 3.960 0.012 0.000 0.685 335 G HA3 -0.239 3.728 3.960 0.012 0.000 0.685 335 G C 0.313 175.201 174.900 -0.021 0.000 1.437 335 G CA -0.275 44.781 45.100 -0.072 0.000 0.872 335 G HN 0.021 nan 8.290 nan 0.000 0.566 336 Q N 0.013 119.800 119.800 -0.023 0.000 2.124 336 Q HA -0.062 4.285 4.340 0.012 0.000 0.202 336 Q C 2.597 178.593 176.000 -0.007 0.000 0.977 336 Q CA 2.127 57.919 55.803 -0.018 0.000 0.850 336 Q CB -0.136 28.587 28.738 -0.024 0.000 0.901 336 Q HN 0.845 nan 8.270 nan 0.000 0.429 337 E N -0.688 119.514 120.200 0.004 0.000 2.150 337 E HA -0.183 4.174 4.350 0.012 0.000 0.193 337 E C 1.752 178.371 176.600 0.031 0.000 0.985 337 E CA 0.636 57.041 56.400 0.008 0.000 0.814 337 E CB -0.148 29.555 29.700 0.005 0.000 0.752 337 E HN 0.315 nan 8.360 nan 0.000 0.466 338 Y N 1.696 121.953 120.300 -0.072 0.000 2.070 338 Y HA -0.242 4.315 4.550 0.011 0.000 0.279 338 Y C 2.069 177.947 175.900 -0.037 0.000 1.134 338 Y CA 1.570 59.627 58.100 -0.071 0.000 1.113 338 Y CB -0.476 37.910 38.460 -0.124 0.000 0.981 338 Y HN -0.105 nan 8.280 nan 0.000 0.487 339 I N 0.557 121.074 120.570 -0.088 0.000 2.118 339 I HA -0.450 3.727 4.170 0.012 0.000 0.241 339 I C 2.108 178.147 176.117 -0.130 0.000 1.070 339 I CA 1.843 63.059 61.300 -0.140 0.000 1.327 339 I CB -0.773 37.198 38.000 -0.048 0.000 1.034 339 I HN 0.288 nan 8.210 nan 0.000 0.405 340 N N 1.197 119.849 118.700 -0.080 0.000 2.060 340 N HA -0.210 4.537 4.740 0.012 0.000 0.195 340 N C 1.558 177.034 175.510 -0.055 0.000 1.028 340 N CA 1.719 54.742 53.050 -0.046 0.000 0.861 340 N CB -0.809 37.657 38.487 -0.035 0.000 1.029 340 N HN 0.383 nan 8.380 nan 0.000 0.428 341 N N 0.514 119.155 118.700 -0.099 0.000 2.120 341 N HA -0.082 4.665 4.740 0.012 0.000 0.188 341 N C 1.604 177.024 175.510 -0.151 0.000 1.024 341 N CA 0.640 53.624 53.050 -0.111 0.000 0.852 341 N CB -0.418 38.008 38.487 -0.102 0.000 1.003 341 N HN 0.191 nan 8.380 nan 0.000 0.424 342 I N 0.582 121.011 120.570 -0.235 0.000 2.226 342 I HA -0.191 3.986 4.170 0.012 0.000 0.245 342 I C 1.878 177.903 176.117 -0.153 0.000 1.100 342 I CA 1.091 62.253 61.300 -0.230 0.000 1.374 342 I CB -0.810 37.006 38.000 -0.307 0.000 1.057 342 I HN 0.350 nan 8.210 nan 0.000 0.413 343 H N -0.294 118.655 119.070 -0.201 0.000 2.562 343 H HA 0.056 4.619 4.556 0.011 0.000 0.272 343 H C 1.224 176.465 175.328 -0.146 0.000 1.019 343 H CA 0.197 56.143 56.048 -0.170 0.000 1.160 343 H CB 0.380 30.065 29.762 -0.128 0.000 1.334 343 H HN 0.128 nan 8.280 nan 0.000 0.611 344 L N 0.300 121.452 121.223 -0.119 0.000 2.611 344 L HA 0.073 4.420 4.340 0.012 0.000 0.229 344 L C 0.186 176.941 176.870 -0.190 0.000 1.137 344 L CA 0.738 55.505 54.840 -0.122 0.000 0.901 344 L CB 0.531 42.536 42.059 -0.089 0.000 1.098 344 L HN -0.060 nan 8.230 nan 0.000 0.456 345 T N -0.798 113.579 114.554 -0.295 0.000 3.068 345 T HA 0.308 4.665 4.350 0.012 0.000 0.364 345 T C -0.770 173.596 174.700 -0.557 0.000 1.161 345 T CA -0.455 61.366 62.100 -0.466 0.000 1.155 345 T CB -0.041 68.532 68.868 -0.491 0.000 1.060 345 T HN 0.322 nan 8.240 nan 0.000 0.513 346 H N 0.664 119.603 119.070 -0.218 0.000 2.740 346 H HA -0.145 4.418 4.556 0.012 0.000 0.327 346 H C 0.520 175.628 175.328 -0.366 0.000 1.077 346 H CA 0.122 56.018 56.048 -0.254 0.000 1.088 346 H CB -1.070 28.543 29.762 -0.248 0.000 1.619 346 H HN 0.641 nan 8.280 nan 0.000 0.386 347 S N 1.906 117.443 115.700 -0.272 0.000 2.525 347 S HA 0.162 4.638 4.470 0.012 0.000 0.285 347 S C 0.999 175.491 174.600 -0.179 0.000 1.283 347 S CA -0.555 57.428 58.200 -0.363 0.000 1.072 347 S CB 0.481 63.530 63.200 -0.252 0.000 0.867 347 S HN 0.568 nan 8.310 nan 0.000 0.492 348 L N 1.497 122.606 121.223 -0.190 0.000 3.160 348 L HA 0.292 4.639 4.340 0.012 0.000 0.258 348 L C 1.287 178.193 176.870 0.060 0.000 1.463 348 L CA 0.512 55.361 54.840 0.015 0.000 1.153 348 L CB -1.059 41.080 42.059 0.133 0.000 1.417 348 L HN 0.717 nan 8.230 nan 0.000 0.448 349 E N 0.971 121.192 120.200 0.036 0.000 2.204 349 E HA -0.199 4.158 4.350 0.012 0.000 0.194 349 E C 1.468 178.100 176.600 0.054 0.000 0.989 349 E CA 1.080 57.508 56.400 0.047 0.000 0.824 349 E CB 0.316 30.034 29.700 0.031 0.000 0.756 349 E HN 0.886 nan 8.360 nan 0.000 0.477 350 E N -0.078 120.163 120.200 0.069 0.000 2.118 350 E HA -0.194 4.163 4.350 0.012 0.000 0.195 350 E C 2.174 178.818 176.600 0.073 0.000 0.992 350 E CA 1.081 57.526 56.400 0.075 0.000 0.804 350 E CB -0.187 29.569 29.700 0.093 0.000 0.741 350 E HN 0.209 nan 8.360 nan 0.000 0.458 351 C N 0.267 119.630 119.300 0.105 0.000 2.413 351 C HA -0.144 4.322 4.460 0.012 0.000 0.276 351 C C 2.452 177.481 174.990 0.065 0.000 1.248 351 C CA 0.710 59.790 59.018 0.103 0.000 1.742 351 C CB -0.963 26.864 27.740 0.144 0.000 2.017 351 C HN 0.359 nan 8.230 nan 0.000 0.481 352 L N 0.227 121.483 121.223 0.055 0.000 1.970 352 L HA -0.154 4.193 4.340 0.012 0.000 0.212 352 L C 2.617 179.454 176.870 -0.055 0.000 1.071 352 L CA 1.977 56.828 54.840 0.018 0.000 0.751 352 L CB -0.874 41.203 42.059 0.030 0.000 0.889 352 L HN 0.224 nan 8.230 nan 0.000 0.432 353 V N -0.584 119.295 119.914 -0.059 0.000 2.214 353 V HA -0.346 3.781 4.120 0.012 0.000 0.245 353 V C 2.617 178.469 176.094 -0.403 0.000 1.047 353 V CA 1.960 64.163 62.300 -0.161 0.000 0.998 353 V CB -0.625 31.203 31.823 0.008 0.000 0.633 353 V HN 0.348 nan 8.190 nan 0.000 0.446 354 R N 0.620 121.055 120.500 -0.108 0.000 2.196 354 R HA -0.233 4.114 4.340 0.012 0.000 0.259 354 R C 2.396 178.645 176.300 -0.084 0.000 1.154 354 R CA 2.461 58.566 56.100 0.009 0.000 0.976 354 R CB -1.142 29.194 30.300 0.059 0.000 0.888 354 R HN 0.841 nan 8.270 nan 0.000 0.453 355 T N -4.096 110.380 114.554 -0.130 0.000 3.009 355 T HA -0.033 4.324 4.350 0.012 0.000 0.258 355 T C 1.405 176.034 174.700 -0.119 0.000 1.063 355 T CA 0.896 62.955 62.100 -0.069 0.000 1.139 355 T CB -0.294 68.571 68.868 -0.005 0.000 0.890 355 T HN 0.342 nan 8.240 nan 0.000 0.471 356 T N 0.881 115.289 114.554 -0.244 0.000 3.667 356 T HA 0.180 4.537 4.350 0.012 0.000 0.240 356 T C -0.077 174.514 174.700 -0.181 0.000 0.919 356 T CA -0.562 61.429 62.100 -0.181 0.000 0.928 356 T CB -0.755 68.027 68.868 -0.144 0.000 1.151 356 T HN 0.398 nan 8.240 nan 0.000 0.644 357 H N 0.000 119.085 119.070 0.024 0.000 2.539 357 H HA 0.000 4.563 4.556 0.012 0.000 0.296 357 H CA 0.000 56.059 56.048 0.019 0.000 1.023 357 H CB 0.000 29.773 29.762 0.018 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496