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 1xb1_1_B DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHcG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGcKYLLEEK GHEYINNIHL TRSLEGALVQ DATA SEQUENCE TT 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.623 175.510 0.188 0.000 1.280 255 N CA 0.000 53.150 53.050 0.166 0.000 0.885 255 N CB 0.000 38.571 38.487 0.140 0.000 1.341 256 L N 2.365 123.630 121.223 0.069 0.000 2.264 256 L HA 0.509 4.849 4.340 0.000 0.000 0.289 256 L C -1.832 174.902 176.870 -0.228 0.000 1.044 256 L CA -1.521 53.293 54.840 -0.044 0.000 0.807 256 L CB 1.078 43.126 42.059 -0.019 0.000 1.192 256 L HN 0.489 nan 8.230 nan 0.000 0.425 257 P HA -0.045 nan 4.420 nan 0.000 0.263 257 P C 0.149 177.305 177.300 -0.239 0.000 1.175 257 P CA -0.199 62.472 63.100 -0.715 0.000 0.761 257 P CB 0.675 32.107 31.700 -0.447 0.000 0.794 258 R N 1.742 122.145 120.500 -0.161 0.000 2.152 258 R HA -0.086 4.254 4.340 0.000 0.000 0.232 258 R C 0.685 176.981 176.300 -0.007 0.000 1.117 258 R CA 1.121 57.193 56.100 -0.047 0.000 0.981 258 R CB -0.648 29.643 30.300 -0.014 0.000 0.870 258 R HN 0.524 nan 8.270 nan 0.000 0.451 259 N N -0.122 118.591 118.700 0.022 0.000 2.640 259 N HA 0.133 4.873 4.740 0.000 0.000 0.262 259 N C -2.143 173.385 175.510 0.030 0.000 1.174 259 N CA -1.851 51.214 53.050 0.025 0.000 0.791 259 N CB 1.495 40.005 38.487 0.038 0.000 1.279 259 N HN -0.181 nan 8.380 nan 0.000 0.535 260 P HA -0.121 nan 4.420 nan 0.000 0.218 260 P C 0.942 178.176 177.300 -0.110 0.000 1.149 260 P CA 0.987 64.067 63.100 -0.034 0.000 0.817 260 P CB 0.172 31.850 31.700 -0.037 0.000 0.785 261 S N -1.851 113.773 115.700 -0.127 0.000 2.595 261 S HA 0.018 4.488 4.470 0.000 0.000 0.235 261 S C 1.451 175.900 174.600 -0.251 0.000 0.974 261 S CA 0.612 58.713 58.200 -0.164 0.000 0.942 261 S CB -0.779 62.335 63.200 -0.143 0.000 0.766 261 S HN -0.009 nan 8.310 nan 0.000 0.536 262 M N 1.279 120.688 119.600 -0.319 0.000 2.596 262 M HA 0.249 4.729 4.480 0.000 0.000 0.364 262 M C 0.788 176.695 176.300 -0.656 0.000 1.158 262 M CA 0.109 55.137 55.300 -0.453 0.000 0.940 262 M CB -0.273 31.924 32.600 -0.671 0.000 1.388 262 M HN 0.220 nan 8.290 nan 0.000 0.522 263 T N 0.214 114.380 114.554 -0.646 0.000 2.821 263 T HA 0.009 4.359 4.350 0.000 0.000 0.267 263 T C 1.176 175.426 174.700 -0.750 0.000 1.046 263 T CA 1.148 62.645 62.100 -1.005 0.000 1.139 263 T CB -0.016 68.598 68.868 -0.422 0.000 0.871 263 T HN 0.560 nan 8.240 nan 0.000 0.454 264 G N -0.833 107.724 108.800 -0.404 0.000 2.476 264 G HA2 0.374 4.334 3.960 0.000 0.000 0.269 264 G HA3 0.374 4.334 3.960 0.000 0.000 0.269 264 G C 0.230 175.042 174.900 -0.147 0.000 1.195 264 G CA -0.580 44.394 45.100 -0.209 0.000 0.843 264 G HN 0.207 nan 8.290 nan 0.000 0.545 265 Y N 0.952 121.173 120.300 -0.131 0.000 2.097 265 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 265 Y C 2.671 178.539 175.900 -0.054 0.000 1.152 265 Y CA 2.569 60.627 58.100 -0.070 0.000 1.136 265 Y CB -0.095 38.353 38.460 -0.021 0.000 0.975 265 Y HN 0.623 nan 8.280 nan 0.000 0.498 266 E N 0.395 120.533 120.200 -0.103 0.000 2.085 266 E HA -0.202 4.148 4.350 0.000 0.000 0.194 266 E C 2.336 178.819 176.600 -0.196 0.000 0.994 266 E CA 1.588 57.882 56.400 -0.177 0.000 0.801 266 E CB -0.638 29.046 29.700 -0.027 0.000 0.743 266 E HN 0.560 nan 8.360 nan 0.000 0.453 267 A N 0.603 123.323 122.820 -0.165 0.000 2.019 267 A HA -0.159 4.161 4.320 0.000 0.000 0.219 267 A C 1.951 179.421 177.584 -0.191 0.000 1.164 267 A CA 1.282 53.217 52.037 -0.170 0.000 0.644 267 A CB -0.228 18.661 19.000 -0.185 0.000 0.805 267 A HN 0.067 nan 8.150 nan 0.000 0.449 268 R N -1.101 119.278 120.500 -0.203 0.000 2.112 268 R HA 0.191 4.531 4.340 0.000 0.000 0.216 268 R C 2.035 178.323 176.300 -0.021 0.000 1.080 268 R CA 0.663 56.700 56.100 -0.105 0.000 0.996 268 R CB -0.402 29.877 30.300 -0.035 0.000 0.902 268 R HN 0.473 nan 8.270 nan 0.000 0.449 269 L N 0.875 121.985 121.223 -0.188 0.000 2.042 269 L HA -0.183 4.157 4.340 0.000 0.000 0.210 269 L C 2.221 179.095 176.870 0.007 0.000 1.076 269 L CA 1.065 55.827 54.840 -0.131 0.000 0.749 269 L CB -0.171 41.614 42.059 -0.456 0.000 0.893 269 L HN 0.150 nan 8.230 nan 0.000 0.432 270 I N -0.031 120.496 120.570 -0.073 0.000 2.700 270 I HA -0.263 3.907 4.170 0.000 0.000 0.261 270 I C 2.404 178.492 176.117 -0.049 0.000 1.219 270 I CA 1.745 63.017 61.300 -0.047 0.000 1.463 270 I CB -0.222 37.739 38.000 -0.065 0.000 1.092 270 I HN 0.382 nan 8.210 nan 0.000 0.452 271 T N -3.273 111.215 114.554 -0.109 0.000 3.023 271 T HA -0.054 4.296 4.350 0.000 0.000 0.266 271 T C 1.697 176.209 174.700 -0.313 0.000 1.093 271 T CA 0.757 62.725 62.100 -0.219 0.000 1.129 271 T CB -0.706 67.983 68.868 -0.299 0.000 0.899 271 T HN 0.257 nan 8.240 nan 0.000 0.491 272 F N 2.097 121.984 119.950 -0.105 0.000 2.270 272 F HA 0.303 4.830 4.527 0.000 0.000 0.295 272 F C 2.588 178.443 175.800 0.092 0.000 1.087 272 F CA 0.357 58.299 58.000 -0.097 0.000 1.365 272 F CB -1.070 37.693 39.000 -0.394 0.000 1.056 272 F HN 0.377 nan 8.300 nan 0.000 0.506 273 G N 0.535 109.452 108.800 0.195 0.000 2.674 273 G HA2 -0.443 3.517 3.960 0.000 0.000 0.367 273 G HA3 -0.443 3.517 3.960 0.000 0.000 0.367 273 G C 0.639 175.660 174.900 0.202 0.000 1.087 273 G CA 1.400 46.590 45.100 0.150 0.000 0.898 273 G HN 0.434 nan 8.290 nan 0.000 0.652 274 T N -1.816 112.850 114.554 0.187 0.000 3.185 274 T HA 0.393 4.744 4.350 0.000 0.000 0.287 274 T C -0.132 174.740 174.700 0.287 0.000 1.051 274 T CA -0.060 62.145 62.100 0.174 0.000 1.051 274 T CB 0.139 69.066 68.868 0.098 0.000 1.034 274 T HN 0.502 nan 8.240 nan 0.000 0.685 275 W N 5.739 127.095 121.300 0.093 0.000 2.314 275 W HA 0.493 5.153 4.660 0.000 0.000 0.310 275 W C -1.008 175.535 176.519 0.040 0.000 1.075 275 W CA -1.395 56.039 57.345 0.148 0.000 1.253 275 W CB 1.064 30.650 29.460 0.210 0.000 1.238 275 W HN 0.553 nan 8.180 nan 0.000 0.440 276 M N 8.223 127.527 119.600 -0.493 0.000 2.808 276 M HA 0.257 4.737 4.480 0.000 0.000 0.225 276 M C -1.896 173.670 176.300 -1.224 0.000 1.103 276 M CA -0.196 54.713 55.300 -0.652 0.000 0.982 276 M CB 0.493 32.763 32.600 -0.552 0.000 1.314 276 M HN 0.222 nan 8.290 nan 0.000 0.505 277 Y N -1.329 118.617 120.300 -0.589 0.000 2.552 277 Y HA 0.151 4.701 4.550 0.000 0.000 0.337 277 Y C 1.203 177.034 175.900 -0.115 0.000 1.094 277 Y CA -0.904 56.942 58.100 -0.424 0.000 1.028 277 Y CB 1.772 39.819 38.460 -0.689 0.000 1.321 277 Y HN 0.541 nan 8.280 nan 0.000 0.456 278 S N -0.333 115.445 115.700 0.130 0.000 2.461 278 S HA -0.135 4.335 4.470 0.000 0.000 0.249 278 S C 0.487 175.187 174.600 0.167 0.000 1.012 278 S CA 1.108 59.387 58.200 0.131 0.000 0.982 278 S CB -1.135 62.146 63.200 0.136 0.000 0.764 278 S HN 0.560 nan 8.310 nan 0.000 0.506 279 V N 0.085 120.141 119.914 0.237 0.000 2.427 279 V HA 0.560 4.680 4.120 0.000 0.000 0.286 279 V C -0.156 176.044 176.094 0.175 0.000 1.034 279 V CA -1.325 61.070 62.300 0.159 0.000 0.893 279 V CB 0.779 32.597 31.823 -0.009 0.000 0.982 279 V HN 0.211 nan 8.190 nan 0.000 0.452 280 N N 4.193 122.906 118.700 0.022 0.000 2.411 280 N HA 0.021 4.761 4.740 0.000 0.000 0.265 280 N C 1.241 176.551 175.510 -0.334 0.000 1.266 280 N CA 0.626 53.639 53.050 -0.061 0.000 0.889 280 N CB 0.949 39.407 38.487 -0.048 0.000 1.069 280 N HN 0.917 nan 8.380 nan 0.000 0.476 281 K N 2.216 122.317 120.400 -0.499 0.000 2.147 281 K HA -0.146 4.174 4.320 0.000 0.000 0.205 281 K C 0.915 177.024 176.600 -0.818 0.000 1.049 281 K CA 1.256 56.840 56.287 -1.173 0.000 0.936 281 K CB 0.024 31.886 32.500 -1.062 0.000 0.722 281 K HN 0.435 nan 8.250 nan 0.000 0.446 282 E N 1.456 121.439 120.200 -0.361 0.000 2.077 282 E HA -0.151 4.199 4.350 0.000 0.000 0.193 282 E C 2.138 178.687 176.600 -0.085 0.000 0.989 282 E CA 1.493 57.818 56.400 -0.125 0.000 0.800 282 E CB -0.040 29.660 29.700 -0.001 0.000 0.746 282 E HN 0.409 nan 8.360 nan 0.000 0.452 283 Q N -0.238 119.474 119.800 -0.147 0.000 2.119 283 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 283 Q C 2.140 178.029 176.000 -0.185 0.000 0.972 283 Q CA 0.779 56.521 55.803 -0.102 0.000 0.847 283 Q CB -0.001 28.696 28.738 -0.068 0.000 0.903 283 Q HN 0.277 nan 8.270 nan 0.000 0.433 284 L N -0.232 120.767 121.223 -0.373 0.000 2.093 284 L HA -0.163 4.177 4.340 0.000 0.000 0.208 284 L C 2.385 179.187 176.870 -0.113 0.000 1.085 284 L CA 0.972 55.602 54.840 -0.350 0.000 0.755 284 L CB -0.435 41.140 42.059 -0.806 0.000 0.904 284 L HN 0.219 nan 8.230 nan 0.000 0.435 285 A N 0.003 122.693 122.820 -0.216 0.000 1.929 285 A HA -0.155 4.165 4.320 0.000 0.000 0.216 285 A C 2.319 180.013 177.584 0.184 0.000 1.176 285 A CA 1.124 53.164 52.037 0.004 0.000 0.628 285 A CB -0.362 18.523 19.000 -0.191 0.000 0.816 285 A HN 0.311 nan 8.150 nan 0.000 0.444 286 R N -0.433 120.191 120.500 0.207 0.000 2.189 286 R HA 0.056 4.396 4.340 0.000 0.000 0.218 286 R C 1.744 178.092 176.300 0.079 0.000 1.074 286 R CA 0.881 57.124 56.100 0.238 0.000 0.991 286 R CB -0.263 30.148 30.300 0.184 0.000 0.883 286 R HN 0.437 nan 8.270 nan 0.000 0.457 287 A N 0.094 122.711 122.820 -0.337 0.000 2.302 287 A HA 0.302 4.622 4.320 0.000 0.000 0.219 287 A C 1.304 178.564 177.584 -0.540 0.000 1.243 287 A CA 0.534 51.912 52.037 -1.098 0.000 0.856 287 A CB -0.197 18.251 19.000 -0.920 0.000 0.893 287 A HN 0.408 nan 8.150 nan 0.000 0.491 288 G N -1.622 107.154 108.800 -0.041 0.000 2.179 288 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 288 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 288 G C 0.008 174.869 174.900 -0.065 0.000 0.977 288 G CA 0.334 45.437 45.100 0.006 0.000 0.641 288 G HN 0.355 nan 8.290 nan 0.000 0.533 289 F N 0.435 120.434 119.950 0.083 0.000 2.380 289 F HA 0.679 5.206 4.527 0.000 0.000 0.325 289 F C 0.642 176.596 175.800 0.256 0.000 1.136 289 F CA -0.405 57.640 58.000 0.075 0.000 1.171 289 F CB 0.689 39.665 39.000 -0.040 0.000 1.230 289 F HN 0.332 nan 8.300 nan 0.000 0.554 290 Y N -0.540 119.889 120.300 0.216 0.000 2.479 290 Y HA 0.774 5.324 4.550 0.000 0.000 0.338 290 Y C -0.808 174.862 175.900 -0.383 0.000 1.055 290 Y CA -2.209 55.814 58.100 -0.127 0.000 1.023 290 Y CB 0.361 38.757 38.460 -0.108 0.000 1.287 290 Y HN 0.811 nan 8.280 nan 0.000 0.447 291 A N 3.486 125.744 122.820 -0.937 0.000 2.445 291 A HA 0.407 4.727 4.320 0.000 0.000 0.242 291 A C 0.356 177.778 177.584 -0.270 0.000 1.075 291 A CA -0.234 51.415 52.037 -0.647 0.000 0.777 291 A CB -0.064 18.476 19.000 -0.766 0.000 1.013 291 A HN 0.955 nan 8.150 nan 0.000 0.493 292 I N 0.898 121.368 120.570 -0.167 0.000 4.057 292 I HA 0.226 4.396 4.170 0.000 0.000 0.334 292 I C 1.398 177.500 176.117 -0.025 0.000 1.308 292 I CA 0.837 62.088 61.300 -0.081 0.000 1.125 292 I CB 0.077 38.016 38.000 -0.101 0.000 1.034 292 I HN 0.967 nan 8.210 nan 0.000 0.401 293 G N 1.979 110.774 108.800 -0.009 0.000 2.207 293 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 293 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 293 G C -0.084 174.831 174.900 0.026 0.000 1.053 293 G CA -0.438 44.675 45.100 0.021 0.000 0.764 293 G HN 0.471 nan 8.290 nan 0.000 0.495 294 Q N -0.429 119.387 119.800 0.027 0.000 2.878 294 Q HA 0.468 4.808 4.340 0.000 0.000 0.232 294 Q C 0.487 176.488 176.000 0.001 0.000 0.893 294 Q CA -0.281 55.530 55.803 0.014 0.000 0.742 294 Q CB 1.514 30.249 28.738 -0.005 0.000 1.354 294 Q HN 0.531 nan 8.270 nan 0.000 0.466 295 E N 0.810 121.022 120.200 0.021 0.000 3.289 295 E HA -0.306 4.044 4.350 0.000 0.000 0.386 295 E C 0.002 176.402 176.600 -0.332 0.000 1.526 295 E CA 2.162 58.543 56.400 -0.032 0.000 1.519 295 E CB -0.492 29.174 29.700 -0.056 0.000 1.657 295 E HN 0.823 nan 8.360 nan 0.000 0.479 296 D N 1.012 121.058 120.400 -0.590 0.000 2.402 296 D HA 0.111 4.751 4.640 0.000 0.000 0.216 296 D C -0.480 175.872 176.300 0.086 0.000 1.128 296 D CA 0.087 53.765 54.000 -0.536 0.000 0.833 296 D CB -0.007 40.225 40.800 -0.947 0.000 0.971 296 D HN 0.117 nan 8.370 nan 0.000 0.503 297 K N 0.839 121.259 120.400 0.032 0.000 2.412 297 K HA 0.277 4.597 4.320 0.000 0.000 0.284 297 K C 0.289 176.913 176.600 0.040 0.000 1.046 297 K CA -0.165 56.153 56.287 0.052 0.000 0.999 297 K CB 1.430 33.921 32.500 -0.015 0.000 0.941 297 K HN 0.093 nan 8.250 nan 0.000 0.474 298 V N 0.009 119.953 119.914 0.050 0.000 3.158 298 V HA 0.567 4.687 4.120 0.000 0.000 0.315 298 V C -0.812 175.226 176.094 -0.094 0.000 1.148 298 V CA -1.019 61.236 62.300 -0.074 0.000 1.042 298 V CB 1.885 33.684 31.823 -0.040 0.000 1.101 298 V HN 0.824 nan 8.190 nan 0.000 0.448 299 Q N -0.117 119.547 119.800 -0.228 0.000 2.377 299 Q HA 0.508 4.848 4.340 0.000 0.000 0.279 299 Q C -1.476 174.457 176.000 -0.111 0.000 1.049 299 Q CA -0.567 55.108 55.803 -0.214 0.000 0.825 299 Q CB 2.428 30.892 28.738 -0.457 0.000 1.401 299 Q HN 1.194 nan 8.270 nan 0.000 0.404 300 C N 4.356 123.637 119.300 -0.033 0.000 2.514 300 C HA 0.326 4.786 4.460 0.000 0.000 0.392 300 C C 1.740 176.764 174.990 0.056 0.000 1.294 300 C CA -0.400 58.536 59.018 -0.136 0.000 1.957 300 C CB -1.107 26.468 27.740 -0.276 0.000 2.541 300 C HN 0.959 nan 8.230 nan 0.000 0.569 301 F N 3.684 123.726 119.950 0.153 0.000 2.269 301 F HA -0.044 4.483 4.527 0.000 0.000 0.301 301 F C 2.040 177.857 175.800 0.029 0.000 1.082 301 F CA 1.966 60.045 58.000 0.130 0.000 1.360 301 F CB -0.791 38.162 39.000 -0.079 0.000 1.041 301 F HN 0.795 nan 8.300 nan 0.000 0.512 302 H N 0.571 118.963 119.070 -1.129 0.000 2.334 302 H HA 0.035 4.592 4.556 0.000 0.000 0.315 302 H C 2.337 177.490 175.328 -0.291 0.000 1.056 302 H CA 1.780 57.369 56.048 -0.765 0.000 1.418 302 H CB -0.466 28.721 29.762 -0.958 0.000 1.464 302 H HN 0.380 nan 8.280 nan 0.000 0.587 303 c N -0.260 118.337 118.600 -0.004 0.000 2.413 303 c HA 0.122 4.692 4.570 0.000 0.000 0.277 303 c C 2.241 176.297 174.090 -0.057 0.000 1.228 303 c CA 1.176 57.513 56.329 0.015 0.000 1.731 303 c CB -1.076 41.446 42.510 0.020 0.000 2.042 303 c HN 0.866 nan 8.230 nan 0.000 0.468 304 G N -0.141 108.598 108.800 -0.102 0.000 2.232 304 G HA2 0.011 3.971 3.960 0.000 0.000 0.226 304 G HA3 0.011 3.971 3.960 0.000 0.000 0.226 304 G C 0.394 175.177 174.900 -0.195 0.000 0.996 304 G CA 0.205 45.253 45.100 -0.088 0.000 0.626 304 G HN 1.068 nan 8.290 nan 0.000 0.509 305 G N 0.788 109.327 108.800 -0.436 0.000 2.353 305 G HA2 0.583 4.543 3.960 0.000 0.000 0.239 305 G HA3 0.583 4.543 3.960 0.000 0.000 0.239 305 G C 0.568 175.253 174.900 -0.358 0.000 1.295 305 G CA 0.863 45.424 45.100 -0.899 0.000 0.884 305 G HN 1.295 nan 8.290 nan 0.000 0.537 306 G N 0.199 108.941 108.800 -0.096 0.000 2.400 306 G HA2 0.572 4.532 3.960 0.000 0.000 0.333 306 G HA3 0.572 4.532 3.960 0.000 0.000 0.333 306 G C -1.229 173.731 174.900 0.099 0.000 1.143 306 G CA -0.575 44.536 45.100 0.020 0.000 0.914 306 G HN 0.502 nan 8.290 nan 0.000 0.480 307 L N 0.698 121.946 121.223 0.041 0.000 2.408 307 L HA 0.841 5.181 4.340 0.000 0.000 0.268 307 L C 0.287 177.089 176.870 -0.114 0.000 0.986 307 L CA -1.114 53.641 54.840 -0.141 0.000 0.820 307 L CB 1.326 43.251 42.059 -0.224 0.000 1.303 307 L HN 0.810 nan 8.230 nan 0.000 0.411 308 A N 2.307 124.949 122.820 -0.297 0.000 2.486 308 A HA 0.699 5.019 4.320 0.000 0.000 0.289 308 A C -0.316 177.096 177.584 -0.287 0.000 1.176 308 A CA -0.618 51.315 52.037 -0.173 0.000 0.757 308 A CB 0.748 19.669 19.000 -0.132 0.000 1.337 308 A HN 0.858 nan 8.150 nan 0.000 0.423 309 N N -0.776 117.848 118.700 -0.127 0.000 2.671 309 N HA -0.176 4.564 4.740 0.000 0.000 0.261 309 N C -1.409 174.040 175.510 -0.102 0.000 1.053 309 N CA 0.627 53.616 53.050 -0.102 0.000 0.732 309 N CB -0.965 37.444 38.487 -0.130 0.000 0.887 309 N HN 0.581 nan 8.380 nan 0.000 0.546 310 W N 1.533 122.783 121.300 -0.082 0.000 2.238 310 W HA 0.284 4.944 4.660 0.000 0.000 0.321 310 W C 1.071 177.601 176.519 0.018 0.000 1.293 310 W CA -0.115 57.217 57.345 -0.022 0.000 1.204 310 W CB 0.528 29.991 29.460 0.006 0.000 1.167 310 W HN 0.014 nan 8.180 nan 0.000 0.553 311 K N 3.717 124.255 120.400 0.231 0.000 2.185 311 K HA 0.437 4.757 4.320 0.000 0.000 0.240 311 K C -2.332 174.385 176.600 0.194 0.000 0.983 311 K CA -1.919 54.468 56.287 0.166 0.000 0.873 311 K CB 0.717 33.274 32.500 0.096 0.000 1.118 311 K HN -0.002 nan 8.250 nan 0.000 0.441 312 P HA -0.035 nan 4.420 nan 0.000 0.266 312 P C -0.809 176.566 177.300 0.125 0.000 1.195 312 P CA 0.490 63.666 63.100 0.126 0.000 0.768 312 P CB 0.363 32.117 31.700 0.089 0.000 0.838 313 K N -0.892 119.583 120.400 0.126 0.000 3.446 313 K HA -0.196 4.124 4.320 0.000 0.000 0.312 313 K C -0.258 176.433 176.600 0.152 0.000 1.329 313 K CA 0.799 57.158 56.287 0.119 0.000 0.935 313 K CB -1.249 31.306 32.500 0.092 0.000 1.281 313 K HN 0.619 nan 8.250 nan 0.000 0.457 314 E N 1.649 121.974 120.200 0.208 0.000 2.289 314 E HA 0.070 4.420 4.350 0.000 0.000 0.278 314 E C -0.339 176.445 176.600 0.306 0.000 1.032 314 E CA -0.421 56.141 56.400 0.271 0.000 0.854 314 E CB 0.886 30.808 29.700 0.370 0.000 1.046 314 E HN 0.045 nan 8.360 nan 0.000 0.409 315 D N 4.299 124.876 120.400 0.296 0.000 2.295 315 D HA 0.105 4.746 4.640 0.000 0.000 0.248 315 D C -1.902 174.652 176.300 0.425 0.000 1.154 315 D CA -2.415 51.770 54.000 0.309 0.000 0.857 315 D CB 1.418 42.397 40.800 0.298 0.000 1.117 315 D HN 0.045 nan 8.370 nan 0.000 0.468 316 P HA -0.117 nan 4.420 nan 0.000 0.215 316 P C 1.086 178.729 177.300 0.571 0.000 1.157 316 P CA 1.334 64.663 63.100 0.382 0.000 0.874 316 P CB 0.026 31.743 31.700 0.029 0.000 0.790 317 W N 0.101 121.688 121.300 0.478 0.000 2.358 317 W HA -0.126 4.534 4.660 0.000 0.000 0.303 317 W C 2.629 179.456 176.519 0.514 0.000 1.208 317 W CA 0.722 58.342 57.345 0.458 0.000 1.274 317 W CB -0.395 29.212 29.460 0.244 0.000 1.138 317 W HN 0.014 nan 8.180 nan 0.000 0.515 318 E N 0.083 120.688 120.200 0.674 0.000 2.051 318 E HA -0.244 4.106 4.350 0.000 0.000 0.192 318 E C 2.087 178.899 176.600 0.353 0.000 0.991 318 E CA 1.159 57.813 56.400 0.424 0.000 0.799 318 E CB -0.103 29.756 29.700 0.265 0.000 0.748 318 E HN 0.230 nan 8.360 nan 0.000 0.449 319 Q N -0.347 119.712 119.800 0.431 0.000 2.124 319 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 319 Q C 2.003 178.368 176.000 0.607 0.000 0.977 319 Q CA 1.308 57.353 55.803 0.403 0.000 0.850 319 Q CB -0.622 28.282 28.738 0.277 0.000 0.901 319 Q HN 0.601 nan 8.270 nan 0.000 0.429 320 H N -0.323 119.152 119.070 0.675 0.000 2.326 320 H HA -0.030 4.526 4.556 0.000 0.000 0.301 320 H C 1.785 177.447 175.328 0.557 0.000 1.081 320 H CA 1.003 57.513 56.048 0.771 0.000 1.334 320 H CB 0.380 30.573 29.762 0.718 0.000 1.385 320 H HN 0.282 nan 8.280 nan 0.000 0.504 321 A N 0.816 123.977 122.820 0.570 0.000 2.014 321 A HA -0.125 4.195 4.320 0.000 0.000 0.218 321 A C 2.234 179.952 177.584 0.223 0.000 1.163 321 A CA 1.324 53.574 52.037 0.355 0.000 0.652 321 A CB -0.339 18.862 19.000 0.335 0.000 0.808 321 A HN 0.429 nan 8.150 nan 0.000 0.449 322 K N -1.310 119.102 120.400 0.019 0.000 2.031 322 K HA -0.156 4.164 4.320 0.000 0.000 0.205 322 K C 1.656 178.054 176.600 -0.338 0.000 1.049 322 K CA 1.587 57.648 56.287 -0.377 0.000 0.939 322 K CB -0.263 31.849 32.500 -0.647 0.000 0.717 322 K HN 0.633 nan 8.250 nan 0.000 0.438 323 W N -0.659 120.598 121.300 -0.071 0.000 2.737 323 W HA 0.094 4.754 4.660 0.000 0.000 0.262 323 W C 0.017 176.151 176.519 -0.641 0.000 1.282 323 W CA -0.275 56.823 57.345 -0.412 0.000 1.386 323 W CB 0.377 29.438 29.460 -0.664 0.000 1.099 323 W HN -0.019 nan 8.180 nan 0.000 0.621 324 Y N 0.703 121.253 120.300 0.418 0.000 2.490 324 Y HA 0.257 4.807 4.550 0.000 0.000 0.346 324 Y C -1.761 174.255 175.900 0.193 0.000 1.023 324 Y CA -2.107 56.177 58.100 0.307 0.000 1.142 324 Y CB 0.495 39.185 38.460 0.383 0.000 1.126 324 Y HN -0.201 nan 8.280 nan 0.000 0.647 325 P HA -0.021 nan 4.420 nan 0.000 0.242 325 P C 1.201 178.527 177.300 0.043 0.000 1.197 325 P CA 0.883 64.035 63.100 0.086 0.000 0.765 325 P CB 0.370 32.022 31.700 -0.080 0.000 0.936 326 G N -0.671 108.192 108.800 0.106 0.000 3.088 326 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 326 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 326 G C 0.250 175.187 174.900 0.062 0.000 1.159 326 G CA -0.113 45.030 45.100 0.072 0.000 0.760 326 G HN 0.365 nan 8.290 nan 0.000 0.550 327 c N 1.943 120.587 118.600 0.073 0.000 2.651 327 c HA 0.349 4.919 4.570 0.000 0.000 0.410 327 c C 1.832 175.865 174.090 -0.096 0.000 1.372 327 c CA -0.571 55.760 56.329 0.003 0.000 1.707 327 c CB 0.278 42.780 42.510 -0.012 0.000 2.501 327 c HN 0.308 nan 8.230 nan 0.000 0.598 328 K N 3.843 124.128 120.400 -0.190 0.000 2.217 328 K HA -0.097 4.223 4.320 0.000 0.000 0.202 328 K C 1.426 177.859 176.600 -0.279 0.000 1.051 328 K CA 1.374 57.515 56.287 -0.243 0.000 0.952 328 K CB -0.513 31.829 32.500 -0.264 0.000 0.736 328 K HN 0.950 nan 8.250 nan 0.000 0.453 329 Y N 1.715 121.704 120.300 -0.519 0.000 2.133 329 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 329 Y C 2.139 178.004 175.900 -0.059 0.000 1.134 329 Y CA 1.144 59.096 58.100 -0.247 0.000 1.133 329 Y CB -0.599 37.740 38.460 -0.201 0.000 0.987 329 Y HN -0.033 nan 8.280 nan 0.000 0.502 330 L N 0.118 121.248 121.223 -0.154 0.000 2.043 330 L HA -0.212 4.128 4.340 0.000 0.000 0.212 330 L C 2.252 178.970 176.870 -0.253 0.000 1.075 330 L CA 2.117 56.852 54.840 -0.174 0.000 0.752 330 L CB -1.191 40.759 42.059 -0.181 0.000 0.891 330 L HN 0.421 nan 8.230 nan 0.000 0.432 331 L N -0.549 120.568 121.223 -0.176 0.000 2.141 331 L HA -0.147 4.193 4.340 0.000 0.000 0.209 331 L C 2.289 179.069 176.870 -0.151 0.000 1.094 331 L CA 1.689 56.450 54.840 -0.132 0.000 0.763 331 L CB -0.665 41.350 42.059 -0.073 0.000 0.908 331 L HN 0.424 nan 8.230 nan 0.000 0.437 332 E N -0.753 119.342 120.200 -0.176 0.000 2.028 332 E HA -0.168 4.182 4.350 0.000 0.000 0.191 332 E C 2.007 178.478 176.600 -0.214 0.000 0.988 332 E CA 1.250 57.566 56.400 -0.141 0.000 0.799 332 E CB -0.032 29.624 29.700 -0.073 0.000 0.755 332 E HN 0.466 nan 8.360 nan 0.000 0.447 333 E N 0.615 120.593 120.200 -0.371 0.000 2.051 333 E HA -0.074 4.276 4.350 0.000 0.000 0.189 333 E C 1.924 178.197 176.600 -0.545 0.000 0.979 333 E CA 0.882 57.012 56.400 -0.451 0.000 0.803 333 E CB 0.069 29.404 29.700 -0.607 0.000 0.761 333 E HN 0.052 nan 8.360 nan 0.000 0.451 334 K N -0.192 119.809 120.400 -0.665 0.000 2.202 334 K HA 0.148 4.468 4.320 0.000 0.000 0.201 334 K C 1.009 177.417 176.600 -0.319 0.000 1.051 334 K CA 0.822 56.693 56.287 -0.693 0.000 0.977 334 K CB 0.232 32.127 32.500 -1.009 0.000 0.792 334 K HN 0.204 nan 8.250 nan 0.000 0.469 335 G N 0.629 109.316 108.800 -0.189 0.000 2.746 335 G HA2 -0.271 3.689 3.960 0.000 0.000 0.685 335 G HA3 -0.271 3.689 3.960 0.000 0.000 0.685 335 G C 0.236 175.160 174.900 0.039 0.000 1.350 335 G CA 0.206 45.277 45.100 -0.049 0.000 0.837 335 G HN 0.317 nan 8.290 nan 0.000 0.564 336 H N 0.356 119.419 119.070 -0.011 0.000 2.253 336 H HA -0.082 4.474 4.556 0.000 0.000 0.296 336 H C 2.538 177.880 175.328 0.022 0.000 1.074 336 H CA 2.772 58.822 56.048 0.004 0.000 1.263 336 H CB -0.020 29.735 29.762 -0.011 0.000 1.363 336 H HN 0.709 nan 8.280 nan 0.000 0.489 337 E N -0.357 119.943 120.200 0.167 0.000 2.136 337 E HA -0.292 4.058 4.350 0.000 0.000 0.202 337 E C 2.074 178.710 176.600 0.061 0.000 1.019 337 E CA 1.784 58.242 56.400 0.095 0.000 0.819 337 E CB -0.649 29.094 29.700 0.071 0.000 0.739 337 E HN 0.609 nan 8.360 nan 0.000 0.458 338 Y N 0.522 120.794 120.300 -0.047 0.000 2.049 338 Y HA -0.197 4.353 4.550 0.000 0.000 0.277 338 Y C 2.129 177.999 175.900 -0.050 0.000 1.143 338 Y CA 2.357 60.417 58.100 -0.067 0.000 1.115 338 Y CB -0.460 37.926 38.460 -0.122 0.000 0.975 338 Y HN 0.075 nan 8.280 nan 0.000 0.487 339 I N 0.588 121.161 120.570 0.006 0.000 2.248 339 I HA -0.387 3.783 4.170 0.000 0.000 0.248 339 I C 2.060 178.136 176.117 -0.069 0.000 1.107 339 I CA 1.612 62.880 61.300 -0.055 0.000 1.373 339 I CB -0.580 37.395 38.000 -0.043 0.000 1.055 339 I HN 0.403 nan 8.210 nan 0.000 0.418 340 N N 0.966 119.607 118.700 -0.098 0.000 2.381 340 N HA -0.134 4.606 4.740 0.000 0.000 0.182 340 N C 1.397 176.873 175.510 -0.056 0.000 1.025 340 N CA 1.158 54.176 53.050 -0.054 0.000 0.888 340 N CB -0.238 38.239 38.487 -0.017 0.000 0.965 340 N HN 0.430 nan 8.380 nan 0.000 0.438 341 N N 0.624 119.247 118.700 -0.128 0.000 2.376 341 N HA 0.079 4.819 4.740 0.000 0.000 0.177 341 N C 1.581 176.968 175.510 -0.206 0.000 1.024 341 N CA 0.214 53.175 53.050 -0.148 0.000 0.893 341 N CB 0.089 38.480 38.487 -0.160 0.000 0.980 341 N HN 0.126 nan 8.380 nan 0.000 0.439 342 I N 0.460 120.845 120.570 -0.308 0.000 2.394 342 I HA -0.187 3.983 4.170 0.000 0.000 0.251 342 I C 0.860 176.733 176.117 -0.407 0.000 1.136 342 I CA 1.400 62.475 61.300 -0.376 0.000 1.425 342 I CB -0.830 36.904 38.000 -0.444 0.000 1.079 342 I HN 0.360 nan 8.210 nan 0.000 0.425 343 H N 1.091 120.053 119.070 -0.179 0.000 2.505 343 H HA 0.301 4.858 4.556 0.000 0.000 0.289 343 H C 0.737 175.996 175.328 -0.115 0.000 1.052 343 H CA -0.296 55.663 56.048 -0.148 0.000 1.156 343 H CB 0.319 29.997 29.762 -0.140 0.000 1.507 343 H HN 0.184 nan 8.280 nan 0.000 0.548 344 L N 2.268 123.464 121.223 -0.044 0.000 3.954 344 L HA -0.282 4.058 4.340 0.000 0.000 0.462 344 L C 0.161 177.022 176.870 -0.015 0.000 1.195 344 L CA 0.926 55.743 54.840 -0.039 0.000 0.739 344 L CB -1.961 40.069 42.059 -0.048 0.000 1.599 344 L HN 0.431 nan 8.230 nan 0.000 0.838 345 T N -3.992 110.559 114.554 -0.005 0.000 2.647 345 T HA 0.708 5.058 4.350 0.000 0.000 0.295 345 T C -0.277 174.424 174.700 0.001 0.000 1.126 345 T CA -1.035 61.063 62.100 -0.003 0.000 1.040 345 T CB 2.615 71.480 68.868 -0.004 0.000 1.472 345 T HN 0.108 nan 8.240 nan 0.000 0.500 346 R N 1.791 122.296 120.500 0.008 0.000 2.984 346 R HA 0.369 4.709 4.340 0.000 0.000 0.252 346 R C -0.038 176.283 176.300 0.034 0.000 1.842 346 R CA -0.160 55.956 56.100 0.025 0.000 1.389 346 R CB 0.924 31.233 30.300 0.016 0.000 1.454 346 R HN 1.028 nan 8.270 nan 0.000 0.578 347 S N 1.263 116.998 115.700 0.059 0.000 2.617 347 S HA 0.369 4.839 4.470 0.000 0.000 0.259 347 S C 1.119 175.764 174.600 0.076 0.000 1.301 347 S CA -0.637 57.604 58.200 0.069 0.000 0.984 347 S CB 1.118 64.371 63.200 0.087 0.000 0.954 347 S HN 0.401 nan 8.310 nan 0.000 0.572 348 L N 0.645 121.895 121.223 0.044 0.000 2.394 348 L HA 0.192 4.533 4.340 0.000 0.000 0.229 348 L C 1.326 178.143 176.870 -0.089 0.000 1.225 348 L CA 0.100 54.934 54.840 -0.009 0.000 0.829 348 L CB 0.101 42.154 42.059 -0.010 0.000 1.195 348 L HN 0.766 nan 8.230 nan 0.000 0.548 349 E N -0.014 120.100 120.200 -0.143 0.000 2.331 349 E HA 0.136 4.486 4.350 0.000 0.000 0.272 349 E C 0.471 176.936 176.600 -0.225 0.000 1.036 349 E CA 0.444 56.682 56.400 -0.270 0.000 0.864 349 E CB 0.865 30.465 29.700 -0.168 0.000 1.035 349 E HN 0.725 nan 8.360 nan 0.000 0.408 350 G N 2.766 111.372 108.800 -0.324 0.000 2.321 350 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 350 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 350 G C -0.050 174.869 174.900 0.031 0.000 1.018 350 G CA 0.537 45.584 45.100 -0.089 0.000 0.855 350 G HN 0.640 nan 8.290 nan 0.000 0.507 351 A N -0.506 122.382 122.820 0.114 0.000 2.318 351 A HA 0.793 5.113 4.320 0.000 0.000 0.317 351 A C -0.045 177.656 177.584 0.196 0.000 1.159 351 A CA -0.700 51.419 52.037 0.136 0.000 0.799 351 A CB 1.218 20.267 19.000 0.082 0.000 1.194 351 A HN 0.728 nan 8.150 nan 0.000 0.479 352 L N 2.517 123.786 121.223 0.077 0.000 2.410 352 L HA 0.200 4.540 4.340 0.000 0.000 0.273 352 L C 0.193 177.032 176.870 -0.052 0.000 1.152 352 L CA 0.468 55.309 54.840 0.000 0.000 0.855 352 L CB 1.360 43.419 42.059 -0.000 0.000 1.129 352 L HN 0.479 nan 8.230 nan 0.000 0.463 353 V N 5.729 125.558 119.914 -0.140 0.000 2.364 353 V HA 0.060 4.180 4.120 0.000 0.000 0.252 353 V C 0.764 176.732 176.094 -0.210 0.000 1.075 353 V CA 0.146 62.325 62.300 -0.202 0.000 1.033 353 V CB -0.345 31.265 31.823 -0.355 0.000 1.116 353 V HN 0.896 nan 8.190 nan 0.000 0.488 354 Q N 1.878 121.603 119.800 -0.125 0.000 2.369 354 Q HA -0.002 4.338 4.340 0.000 0.000 0.254 354 Q C 1.953 177.909 176.000 -0.073 0.000 0.858 354 Q CA 0.707 56.455 55.803 -0.091 0.000 0.961 354 Q CB 0.476 29.189 28.738 -0.041 0.000 1.119 354 Q HN 0.897 nan 8.270 nan 0.000 0.538 355 T N -1.925 112.589 114.554 -0.065 0.000 3.043 355 T HA 0.041 4.391 4.350 0.000 0.000 0.263 355 T C 0.985 175.657 174.700 -0.047 0.000 1.094 355 T CA 0.846 62.920 62.100 -0.044 0.000 1.127 355 T CB 0.383 69.233 68.868 -0.029 0.000 0.905 355 T HN 0.055 nan 8.240 nan 0.000 0.490 356 T N 0.000 114.511 114.554 -0.072 0.000 3.816 356 T HA 0.000 4.350 4.350 0.000 0.000 0.228 356 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 356 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658