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 3cm7_1_D DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.721 174.700 0.036 0.000 1.109 254 T CA 0.000 62.122 62.100 0.036 0.000 1.349 254 T CB 0.000 68.895 68.868 0.046 0.000 0.612 255 N N 5.320 124.049 118.700 0.048 0.000 2.762 255 N HA 0.618 5.358 4.740 0.001 0.000 0.252 255 N C -1.143 174.417 175.510 0.083 0.000 1.269 255 N CA -0.317 52.780 53.050 0.078 0.000 0.799 255 N CB 0.207 38.759 38.487 0.108 0.000 1.173 255 N HN 0.613 nan 8.380 nan 0.000 0.516 256 L N 1.021 122.242 121.223 -0.004 0.000 2.303 256 L HA 0.727 5.068 4.340 0.001 0.000 0.256 256 L C -2.111 174.564 176.870 -0.326 0.000 1.034 256 L CA -2.427 52.385 54.840 -0.047 0.000 0.832 256 L CB 1.865 43.915 42.059 -0.014 0.000 1.403 256 L HN 0.204 nan 8.230 nan 0.000 0.419 257 P HA 0.091 nan 4.420 nan 0.000 0.264 257 P C -0.212 176.962 177.300 -0.210 0.000 1.193 257 P CA 0.112 62.967 63.100 -0.407 0.000 0.763 257 P CB 0.437 32.179 31.700 0.070 0.000 0.810 258 R N 2.132 122.504 120.500 -0.214 0.000 2.319 258 R HA 0.056 4.396 4.340 0.001 0.000 0.204 258 R C 0.301 176.600 176.300 -0.001 0.000 0.954 258 R CA 0.363 56.413 56.100 -0.084 0.000 1.066 258 R CB -0.091 30.165 30.300 -0.074 0.000 0.991 258 R HN 0.386 nan 8.270 nan 0.000 0.486 259 N N -0.299 118.430 118.700 0.048 0.000 2.751 259 N HA 0.136 4.876 4.740 0.001 0.000 0.234 259 N C -2.502 173.059 175.510 0.085 0.000 1.403 259 N CA -1.607 51.488 53.050 0.075 0.000 0.747 259 N CB 1.319 39.884 38.487 0.131 0.000 1.326 259 N HN -0.215 nan 8.380 nan 0.000 0.532 260 P HA -0.086 nan 4.420 nan 0.000 0.225 260 P C 1.281 178.561 177.300 -0.033 0.000 1.148 260 P CA 0.970 64.087 63.100 0.028 0.000 0.779 260 P CB 0.259 31.965 31.700 0.011 0.000 0.780 261 S N -1.668 113.996 115.700 -0.060 0.000 2.423 261 S HA -0.055 4.415 4.470 0.001 0.000 0.231 261 S C 1.539 176.044 174.600 -0.159 0.000 1.014 261 S CA 0.948 59.085 58.200 -0.106 0.000 0.965 261 S CB -0.804 62.328 63.200 -0.114 0.000 0.785 261 S HN -0.028 nan 8.310 nan 0.000 0.495 262 M N 1.011 120.506 119.600 -0.175 0.000 2.475 262 M HA 0.464 4.945 4.480 0.001 0.000 0.261 262 M C 1.859 177.934 176.300 -0.375 0.000 1.177 262 M CA 0.080 55.236 55.300 -0.241 0.000 0.979 262 M CB -0.655 31.744 32.600 -0.335 0.000 1.482 262 M HN 0.499 nan 8.290 nan 0.000 0.484 263 A N 0.378 122.968 122.820 -0.382 0.000 1.908 263 A HA -0.110 4.211 4.320 0.001 0.000 0.218 263 A C 0.663 177.864 177.584 -0.638 0.000 1.181 263 A CA 1.313 52.938 52.037 -0.688 0.000 0.627 263 A CB -0.366 18.493 19.000 -0.234 0.000 0.818 263 A HN 0.340 nan 8.150 nan 0.000 0.445 264 D N -1.560 118.648 120.400 -0.320 0.000 2.348 264 D HA 0.245 4.886 4.640 0.001 0.000 0.253 264 D C 0.652 176.875 176.300 -0.129 0.000 1.161 264 D CA -0.300 53.596 54.000 -0.175 0.000 0.876 264 D CB 0.580 41.322 40.800 -0.098 0.000 1.160 264 D HN 0.353 nan 8.370 nan 0.000 0.459 265 Y N 3.188 123.386 120.300 -0.170 0.000 2.181 265 Y HA -0.304 4.247 4.550 0.001 0.000 0.284 265 Y C 1.719 177.594 175.900 -0.042 0.000 1.179 265 Y CA 1.783 59.825 58.100 -0.097 0.000 1.179 265 Y CB 0.298 38.730 38.460 -0.046 0.000 0.973 265 Y HN 0.319 nan 8.280 nan 0.000 0.519 266 E N 0.570 120.719 120.200 -0.084 0.000 2.051 266 E HA -0.206 4.145 4.350 0.001 0.000 0.192 266 E C 2.501 179.029 176.600 -0.120 0.000 0.991 266 E CA 1.133 57.449 56.400 -0.140 0.000 0.799 266 E CB -0.927 28.760 29.700 -0.021 0.000 0.748 266 E HN 0.588 nan 8.360 nan 0.000 0.449 267 A N 1.852 124.610 122.820 -0.103 0.000 1.869 267 A HA -0.271 4.050 4.320 0.001 0.000 0.218 267 A C 2.192 179.756 177.584 -0.035 0.000 1.203 267 A CA 2.125 54.108 52.037 -0.090 0.000 0.638 267 A CB -0.678 18.242 19.000 -0.133 0.000 0.831 267 A HN 0.177 nan 8.150 nan 0.000 0.450 268 R N -1.329 119.132 120.500 -0.065 0.000 2.127 268 R HA -0.060 4.281 4.340 0.001 0.000 0.238 268 R C 2.003 178.387 176.300 0.140 0.000 1.134 268 R CA 1.452 57.583 56.100 0.052 0.000 0.975 268 R CB -0.457 29.891 30.300 0.080 0.000 0.865 268 R HN 0.624 nan 8.270 nan 0.000 0.447 269 I N 0.014 120.554 120.570 -0.049 0.000 2.617 269 I HA -0.194 3.977 4.170 0.001 0.000 0.256 269 I C 1.843 178.036 176.117 0.127 0.000 1.167 269 I CA 0.631 61.905 61.300 -0.044 0.000 1.469 269 I CB 0.003 37.788 38.000 -0.357 0.000 1.098 269 I HN 0.007 nan 8.210 nan 0.000 0.436 270 F N 1.237 121.176 119.950 -0.018 0.000 2.134 270 F HA -0.280 4.248 4.527 0.001 0.000 0.299 270 F C 2.736 178.552 175.800 0.026 0.000 1.097 270 F CA 2.000 59.998 58.000 -0.002 0.000 1.264 270 F CB -0.735 38.242 39.000 -0.038 0.000 1.001 270 F HN 0.189 nan 8.300 nan 0.000 0.479 271 T N -2.129 112.484 114.554 0.098 0.000 3.118 271 T HA -0.212 4.138 4.350 0.001 0.000 0.269 271 T C 1.115 175.647 174.700 -0.279 0.000 1.166 271 T CA 1.041 63.086 62.100 -0.091 0.000 1.073 271 T CB -1.219 67.586 68.868 -0.106 0.000 0.884 271 T HN 0.251 nan 8.240 nan 0.000 0.550 272 F N 0.542 120.427 119.950 -0.109 0.000 2.647 272 F HA 0.498 5.026 4.527 0.001 0.000 0.300 272 F C 2.161 177.960 175.800 -0.001 0.000 1.106 272 F CA -0.763 57.203 58.000 -0.056 0.000 1.313 272 F CB -0.084 38.783 39.000 -0.222 0.000 1.007 272 F HN 0.223 nan 8.300 nan 0.000 0.536 273 G N 0.303 109.085 108.800 -0.030 0.000 2.553 273 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 273 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 273 G C 1.591 176.514 174.900 0.039 0.000 1.195 273 G CA 1.718 46.766 45.100 -0.087 0.000 0.779 273 G HN 0.299 nan 8.290 nan 0.000 0.577 274 T N 0.003 114.597 114.554 0.066 0.000 3.160 274 T HA 0.028 4.379 4.350 0.001 0.000 0.257 274 T C 0.709 175.495 174.700 0.144 0.000 1.147 274 T CA -0.431 61.713 62.100 0.073 0.000 1.064 274 T CB -0.132 68.761 68.868 0.043 0.000 0.949 274 T HN 0.361 nan 8.240 nan 0.000 0.526 275 W N 2.770 124.108 121.300 0.063 0.000 2.295 275 W HA 0.186 4.847 4.660 0.001 0.000 0.335 275 W C 0.288 176.818 176.519 0.019 0.000 1.351 275 W CA -0.132 57.300 57.345 0.144 0.000 1.273 275 W CB 0.176 29.811 29.460 0.292 0.000 1.214 275 W HN 0.326 nan 8.180 nan 0.000 0.563 276 I N 3.140 123.334 120.570 -0.627 0.000 3.820 276 I HA 0.222 4.393 4.170 0.001 0.000 0.323 276 I C -1.384 174.254 176.117 -0.797 0.000 1.482 276 I CA -0.510 60.429 61.300 -0.601 0.000 1.048 276 I CB -0.480 37.177 38.000 -0.571 0.000 1.436 276 I HN 0.111 nan 8.210 nan 0.000 0.575 277 Y N 0.994 120.868 120.300 -0.711 0.000 2.419 277 Y HA 0.460 5.011 4.550 0.001 0.000 0.328 277 Y C 2.015 177.854 175.900 -0.102 0.000 1.162 277 Y CA 0.103 57.959 58.100 -0.406 0.000 1.174 277 Y CB 1.762 39.908 38.460 -0.523 0.000 1.228 277 Y HN 0.160 nan 8.280 nan 0.000 0.473 278 S N 0.098 115.876 115.700 0.130 0.000 2.400 278 S HA -0.130 4.341 4.470 0.001 0.000 0.234 278 S C 0.585 175.267 174.600 0.136 0.000 1.049 278 S CA 1.126 59.394 58.200 0.113 0.000 1.039 278 S CB -0.764 62.504 63.200 0.114 0.000 0.856 278 S HN 0.348 nan 8.310 nan 0.000 0.465 279 V N 3.635 123.654 119.914 0.176 0.000 2.530 279 V HA 0.188 4.309 4.120 0.001 0.000 0.282 279 V C 0.679 176.835 176.094 0.103 0.000 1.048 279 V CA -0.712 61.636 62.300 0.079 0.000 0.997 279 V CB 0.793 32.543 31.823 -0.122 0.000 0.987 279 V HN 0.570 nan 8.190 nan 0.000 0.477 280 N N 4.704 123.399 118.700 -0.009 0.000 2.447 280 N HA -0.006 4.735 4.740 0.001 0.000 0.263 280 N C 1.294 176.657 175.510 -0.245 0.000 1.226 280 N CA -0.062 52.955 53.050 -0.054 0.000 0.906 280 N CB 0.825 39.285 38.487 -0.045 0.000 1.060 280 N HN 0.822 nan 8.380 nan 0.000 0.468 281 K N 3.206 123.406 120.400 -0.333 0.000 2.148 281 K HA -0.138 4.183 4.320 0.001 0.000 0.204 281 K C 0.925 177.104 176.600 -0.702 0.000 1.050 281 K CA 1.271 57.052 56.287 -0.843 0.000 0.942 281 K CB 0.067 32.061 32.500 -0.843 0.000 0.724 281 K HN 0.428 nan 8.250 nan 0.000 0.446 282 E N 1.429 121.429 120.200 -0.333 0.000 2.072 282 E HA -0.130 4.221 4.350 0.001 0.000 0.191 282 E C 2.155 178.694 176.600 -0.102 0.000 0.985 282 E CA 1.260 57.572 56.400 -0.148 0.000 0.801 282 E CB -0.075 29.617 29.700 -0.014 0.000 0.750 282 E HN 0.380 nan 8.360 nan 0.000 0.452 283 Q N 0.165 119.880 119.800 -0.142 0.000 2.002 283 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 283 Q C 2.274 178.160 176.000 -0.190 0.000 0.988 283 Q CA 1.420 57.148 55.803 -0.125 0.000 0.843 283 Q CB -0.283 28.393 28.738 -0.103 0.000 0.908 283 Q HN 0.274 nan 8.270 nan 0.000 0.420 284 L N 0.069 121.116 121.223 -0.293 0.000 2.013 284 L HA -0.270 4.071 4.340 0.001 0.000 0.212 284 L C 2.539 179.372 176.870 -0.062 0.000 1.073 284 L CA 1.258 55.979 54.840 -0.198 0.000 0.753 284 L CB -0.697 41.054 42.059 -0.512 0.000 0.890 284 L HN 0.260 nan 8.230 nan 0.000 0.432 285 A N -0.108 122.576 122.820 -0.225 0.000 1.908 285 A HA -0.277 4.044 4.320 0.001 0.000 0.218 285 A C 2.419 180.099 177.584 0.161 0.000 1.181 285 A CA 2.108 54.126 52.037 -0.031 0.000 0.627 285 A CB -0.610 18.269 19.000 -0.201 0.000 0.818 285 A HN 0.376 nan 8.150 nan 0.000 0.445 286 R N -0.583 120.003 120.500 0.144 0.000 2.090 286 R HA 0.018 4.358 4.340 0.001 0.000 0.228 286 R C 2.152 178.409 176.300 -0.072 0.000 1.110 286 R CA 1.228 57.399 56.100 0.118 0.000 0.973 286 R CB -0.363 29.965 30.300 0.048 0.000 0.869 286 R HN 0.424 nan 8.270 nan 0.000 0.440 287 A N -0.837 121.709 122.820 -0.457 0.000 2.121 287 A HA 0.105 4.426 4.320 0.001 0.000 0.218 287 A C 1.551 178.777 177.584 -0.596 0.000 1.154 287 A CA 1.351 52.690 52.037 -1.163 0.000 0.679 287 A CB -0.238 18.249 19.000 -0.855 0.000 0.795 287 A HN 0.608 nan 8.150 nan 0.000 0.458 288 G N -3.009 105.645 108.800 -0.243 0.000 2.296 288 G HA2 -0.104 3.857 3.960 0.001 0.000 0.188 288 G HA3 -0.104 3.857 3.960 0.001 0.000 0.188 288 G C 0.004 174.901 174.900 -0.005 0.000 1.000 288 G CA -0.160 44.882 45.100 -0.098 0.000 0.672 288 G HN 0.271 nan 8.290 nan 0.000 0.483 289 F N 1.188 121.231 119.950 0.155 0.000 2.380 289 F HA 0.709 5.236 4.527 0.001 0.000 0.325 289 F C 0.664 176.586 175.800 0.204 0.000 1.136 289 F CA -0.691 57.353 58.000 0.072 0.000 1.171 289 F CB 0.510 39.530 39.000 0.033 0.000 1.230 289 F HN 0.295 nan 8.300 nan 0.000 0.554 290 Y N -0.565 119.927 120.300 0.319 0.000 2.553 290 Y HA 0.833 5.384 4.550 0.001 0.000 0.347 290 Y C -0.668 175.082 175.900 -0.249 0.000 1.019 290 Y CA -2.478 55.658 58.100 0.061 0.000 1.032 290 Y CB 0.454 38.923 38.460 0.014 0.000 1.284 290 Y HN 0.768 nan 8.280 nan 0.000 0.466 291 A N 2.621 125.019 122.820 -0.703 0.000 2.407 291 A HA 0.427 4.748 4.320 0.001 0.000 0.248 291 A C 0.302 177.838 177.584 -0.081 0.000 1.082 291 A CA -0.509 51.198 52.037 -0.550 0.000 0.785 291 A CB 0.133 18.641 19.000 -0.819 0.000 1.020 291 A HN 1.021 nan 8.150 nan 0.000 0.489 292 L N 1.621 122.837 121.223 -0.012 0.000 2.354 292 L HA 0.269 4.610 4.340 0.001 0.000 0.212 292 L C 1.607 178.511 176.870 0.057 0.000 1.091 292 L CA 0.922 55.797 54.840 0.059 0.000 0.828 292 L CB -0.004 42.072 42.059 0.027 0.000 0.973 292 L HN 1.144 nan 8.230 nan 0.000 0.461 293 G N 1.219 110.052 108.800 0.056 0.000 2.141 293 G HA2 -0.196 3.764 3.960 0.001 0.000 0.195 293 G HA3 -0.196 3.764 3.960 0.001 0.000 0.195 293 G C -0.088 174.845 174.900 0.056 0.000 1.012 293 G CA 0.136 45.270 45.100 0.057 0.000 0.696 293 G HN 0.516 nan 8.290 nan 0.000 0.508 294 E N -1.034 119.203 120.200 0.062 0.000 2.335 294 E HA 0.620 4.971 4.350 0.001 0.000 0.280 294 E C 0.988 177.613 176.600 0.041 0.000 0.918 294 E CA -0.298 56.130 56.400 0.047 0.000 0.765 294 E CB 1.356 31.070 29.700 0.023 0.000 1.218 294 E HN 1.676 nan 8.360 nan 0.000 0.425 295 G N 3.657 112.484 108.800 0.044 0.000 2.632 295 G HA2 -0.402 3.558 3.960 0.001 0.000 0.322 295 G HA3 -0.402 3.558 3.960 0.001 0.000 0.322 295 G C 0.428 175.209 174.900 -0.198 0.000 1.326 295 G CA 0.886 45.983 45.100 -0.004 0.000 0.986 295 G HN 0.989 nan 8.290 nan 0.000 0.541 296 D N 0.808 120.925 120.400 -0.471 0.000 2.358 296 D HA 0.139 4.780 4.640 0.001 0.000 0.224 296 D C 0.583 176.972 176.300 0.148 0.000 1.123 296 D CA 0.094 53.779 54.000 -0.524 0.000 0.833 296 D CB -0.132 40.175 40.800 -0.822 0.000 0.946 296 D HN 0.580 nan 8.370 nan 0.000 0.505 297 K N 0.533 120.978 120.400 0.074 0.000 2.368 297 K HA 0.340 4.661 4.320 0.001 0.000 0.282 297 K C 0.152 176.802 176.600 0.083 0.000 1.035 297 K CA -0.365 55.960 56.287 0.064 0.000 0.973 297 K CB 1.802 34.296 32.500 -0.009 0.000 0.957 297 K HN 0.074 nan 8.250 nan 0.000 0.474 298 V N -0.501 119.432 119.914 0.031 0.000 3.040 298 V HA 0.642 4.763 4.120 0.001 0.000 0.312 298 V C -0.928 175.066 176.094 -0.166 0.000 1.115 298 V CA -1.110 61.140 62.300 -0.083 0.000 0.998 298 V CB 1.962 33.757 31.823 -0.046 0.000 1.042 298 V HN 0.775 nan 8.190 nan 0.000 0.433 299 K N 1.405 121.617 120.400 -0.314 0.000 2.513 299 K HA 0.586 4.906 4.320 0.001 0.000 0.251 299 K C -0.869 175.555 176.600 -0.293 0.000 0.939 299 K CA -0.411 55.691 56.287 -0.308 0.000 0.793 299 K CB 1.914 34.185 32.500 -0.381 0.000 1.241 299 K HN 1.205 nan 8.250 nan 0.000 0.431 300 C N 5.960 125.256 119.300 -0.007 0.000 2.653 300 C HA 0.174 4.635 4.460 0.001 0.000 0.421 300 C C 1.808 176.798 174.990 -0.001 0.000 1.334 300 C CA -0.352 58.603 59.018 -0.105 0.000 1.885 300 C CB -1.098 26.479 27.740 -0.272 0.000 2.645 300 C HN 0.938 nan 8.230 nan 0.000 0.601 301 F N 3.544 123.546 119.950 0.087 0.000 2.293 301 F HA 0.013 4.541 4.527 0.001 0.000 0.300 301 F C 2.123 177.978 175.800 0.093 0.000 1.086 301 F CA 1.946 60.072 58.000 0.209 0.000 1.375 301 F CB -0.841 38.237 39.000 0.130 0.000 1.045 301 F HN 0.827 nan 8.300 nan 0.000 0.516 302 H N 0.434 118.906 119.070 -0.996 0.000 2.439 302 H HA 0.041 4.598 4.556 0.001 0.000 0.299 302 H C 1.989 177.150 175.328 -0.278 0.000 1.033 302 H CA 1.671 57.237 56.048 -0.803 0.000 1.348 302 H CB -0.034 29.081 29.762 -1.077 0.000 1.449 302 H HN 0.465 nan 8.280 nan 0.000 0.544 303 C N -1.039 118.240 119.300 -0.034 0.000 3.065 303 C HA 0.531 4.992 4.460 0.001 0.000 0.285 303 C C 1.690 176.625 174.990 -0.091 0.000 1.257 303 C CA 0.531 59.556 59.018 0.011 0.000 1.691 303 C CB -0.061 27.741 27.740 0.104 0.000 2.089 303 C HN 0.685 nan 8.230 nan 0.000 0.630 304 G N 0.816 109.542 108.800 -0.124 0.000 2.147 304 G HA2 0.065 4.025 3.960 0.001 0.000 0.244 304 G HA3 0.065 4.025 3.960 0.001 0.000 0.244 304 G C 0.382 175.119 174.900 -0.271 0.000 1.005 304 G CA 0.231 45.257 45.100 -0.125 0.000 0.713 304 G HN 1.276 nan 8.290 nan 0.000 0.515 305 G N -0.294 108.184 108.800 -0.537 0.000 2.390 305 G HA2 0.673 4.634 3.960 0.001 0.000 0.270 305 G HA3 0.673 4.634 3.960 0.001 0.000 0.270 305 G C 0.432 175.000 174.900 -0.553 0.000 1.211 305 G CA 0.361 44.736 45.100 -1.209 0.000 0.842 305 G HN 1.233 nan 8.290 nan 0.000 0.519 306 G N 0.962 109.622 108.800 -0.234 0.000 2.417 306 G HA2 0.544 4.505 3.960 0.001 0.000 0.320 306 G HA3 0.544 4.505 3.960 0.001 0.000 0.320 306 G C -0.721 174.170 174.900 -0.014 0.000 1.204 306 G CA -0.467 44.592 45.100 -0.069 0.000 0.923 306 G HN 0.440 nan 8.290 nan 0.000 0.466 307 L N 1.046 122.185 121.223 -0.141 0.000 2.319 307 L HA 0.822 5.163 4.340 0.001 0.000 0.267 307 L C 0.400 177.056 176.870 -0.356 0.000 1.011 307 L CA -0.602 54.032 54.840 -0.342 0.000 0.818 307 L CB 1.806 43.539 42.059 -0.542 0.000 1.316 307 L HN 0.531 nan 8.230 nan 0.000 0.432 308 T N -0.699 113.525 114.554 -0.550 0.000 2.885 308 T HA 0.336 4.686 4.350 0.001 0.000 0.322 308 T C -1.383 173.017 174.700 -0.500 0.000 1.387 308 T CA -0.650 61.211 62.100 -0.397 0.000 1.041 308 T CB 1.768 70.483 68.868 -0.254 0.000 1.287 308 T HN 0.578 nan 8.240 nan 0.000 0.491 309 D N 0.293 120.517 120.400 -0.294 0.000 2.737 309 D HA -0.115 4.525 4.640 0.001 0.000 0.243 309 D C -1.104 175.098 176.300 -0.162 0.000 1.109 309 D CA 0.712 54.604 54.000 -0.181 0.000 0.702 309 D CB -1.051 39.651 40.800 -0.163 0.000 1.068 309 D HN 0.453 nan 8.370 nan 0.000 0.432 310 W N 1.752 123.025 121.300 -0.045 0.000 2.381 310 W HA 0.174 4.835 4.660 0.002 0.000 0.321 310 W C 1.287 177.826 176.519 0.033 0.000 1.407 310 W CA -0.398 56.954 57.345 0.012 0.000 1.274 310 W CB 0.511 29.997 29.460 0.044 0.000 1.310 310 W HN -0.199 nan 8.180 nan 0.000 0.551 311 K N 4.232 124.773 120.400 0.235 0.000 2.120 311 K HA 0.139 4.459 4.320 0.001 0.000 0.245 311 K C -1.425 175.292 176.600 0.196 0.000 1.024 311 K CA -1.592 54.797 56.287 0.171 0.000 0.906 311 K CB -0.208 32.364 32.500 0.121 0.000 1.051 311 K HN 0.100 nan 8.250 nan 0.000 0.491 312 P HA -0.096 nan 4.420 nan 0.000 0.221 312 P C 1.070 178.446 177.300 0.127 0.000 1.150 312 P CA 1.128 64.305 63.100 0.129 0.000 0.800 312 P CB 0.211 31.967 31.700 0.093 0.000 0.787 313 S N -1.822 113.954 115.700 0.126 0.000 2.478 313 S HA 0.035 4.505 4.470 0.001 0.000 0.222 313 S C 0.801 175.492 174.600 0.151 0.000 1.008 313 S CA -0.109 58.163 58.200 0.119 0.000 0.928 313 S CB -0.807 62.453 63.200 0.099 0.000 0.781 313 S HN 0.130 nan 8.310 nan 0.000 0.518 314 E N 1.926 122.248 120.200 0.202 0.000 2.398 314 E HA 0.214 4.564 4.350 0.001 0.000 0.263 314 E C -0.911 175.865 176.600 0.293 0.000 1.046 314 E CA 0.039 56.597 56.400 0.263 0.000 0.908 314 E CB 0.405 30.308 29.700 0.338 0.000 0.963 314 E HN 0.436 nan 8.360 nan 0.000 0.431 315 D N 3.077 123.659 120.400 0.304 0.000 2.233 315 D HA 0.152 4.793 4.640 0.001 0.000 0.240 315 D C -2.007 174.546 176.300 0.422 0.000 1.074 315 D CA -2.152 52.026 54.000 0.296 0.000 0.838 315 D CB 1.439 42.405 40.800 0.276 0.000 1.124 315 D HN -0.003 nan 8.370 nan 0.000 0.475 316 P HA -0.169 nan 4.420 nan 0.000 0.213 316 P C 0.919 178.580 177.300 0.603 0.000 1.176 316 P CA 1.365 64.707 63.100 0.403 0.000 0.919 316 P CB -0.050 31.696 31.700 0.077 0.000 0.791 317 W N -0.035 121.510 121.300 0.408 0.000 2.331 317 W HA -0.178 4.483 4.660 0.001 0.000 0.291 317 W C 2.554 179.338 176.519 0.440 0.000 1.214 317 W CA 0.854 58.413 57.345 0.356 0.000 1.228 317 W CB -0.253 29.306 29.460 0.165 0.000 1.135 317 W HN 0.112 nan 8.180 nan 0.000 0.537 318 E N -0.465 120.122 120.200 0.644 0.000 2.076 318 E HA -0.213 4.137 4.350 0.001 0.000 0.190 318 E C 2.273 179.076 176.600 0.339 0.000 0.979 318 E CA 0.959 57.623 56.400 0.440 0.000 0.807 318 E CB 0.038 29.919 29.700 0.302 0.000 0.761 318 E HN 0.164 nan 8.360 nan 0.000 0.454 319 Q N -0.556 119.500 119.800 0.428 0.000 2.083 319 Q HA -0.166 4.175 4.340 0.001 0.000 0.198 319 Q C 1.957 178.265 176.000 0.513 0.000 0.969 319 Q CA 1.358 57.379 55.803 0.363 0.000 0.838 319 Q CB -0.571 28.384 28.738 0.363 0.000 0.900 319 Q HN 0.535 nan 8.270 nan 0.000 0.436 320 H N 0.622 120.073 119.070 0.634 0.000 2.319 320 H HA -0.145 4.412 4.556 0.001 0.000 0.297 320 H C 1.911 177.552 175.328 0.522 0.000 1.097 320 H CA 1.723 58.196 56.048 0.709 0.000 1.285 320 H CB 0.249 30.417 29.762 0.676 0.000 1.368 320 H HN 0.309 nan 8.280 nan 0.000 0.495 321 A N 0.525 123.721 122.820 0.626 0.000 1.929 321 A HA -0.141 4.180 4.320 0.001 0.000 0.216 321 A C 2.224 179.953 177.584 0.241 0.000 1.176 321 A CA 1.507 53.796 52.037 0.421 0.000 0.628 321 A CB -0.457 18.773 19.000 0.384 0.000 0.816 321 A HN 0.486 nan 8.150 nan 0.000 0.444 322 K N -1.301 119.093 120.400 -0.009 0.000 2.002 322 K HA -0.200 4.121 4.320 0.001 0.000 0.209 322 K C 1.786 178.117 176.600 -0.448 0.000 1.048 322 K CA 2.008 57.985 56.287 -0.517 0.000 0.930 322 K CB -0.328 31.695 32.500 -0.795 0.000 0.714 322 K HN 0.645 nan 8.250 nan 0.000 0.438 323 W N -1.017 120.247 121.300 -0.060 0.000 2.525 323 W HA 0.077 4.738 4.660 0.001 0.000 0.288 323 W C 0.227 176.457 176.519 -0.482 0.000 1.200 323 W CA -0.211 56.932 57.345 -0.337 0.000 1.349 323 W CB 0.338 29.483 29.460 -0.525 0.000 1.102 323 W HN -0.022 nan 8.180 nan 0.000 0.558 324 Y N 0.754 121.292 120.300 0.397 0.000 2.638 324 Y HA 0.278 4.828 4.550 0.001 0.000 0.367 324 Y C -1.806 174.285 175.900 0.319 0.000 1.001 324 Y CA -2.272 56.019 58.100 0.319 0.000 1.133 324 Y CB 0.140 38.770 38.460 0.282 0.000 1.199 324 Y HN -0.175 nan 8.280 nan 0.000 0.642 325 P HA 0.004 nan 4.420 nan 0.000 0.242 325 P C 1.264 178.663 177.300 0.166 0.000 1.197 325 P CA 0.785 64.028 63.100 0.239 0.000 0.765 325 P CB 0.377 32.148 31.700 0.118 0.000 0.936 326 G N -0.660 108.258 108.800 0.196 0.000 3.042 326 G HA2 -0.053 3.908 3.960 0.001 0.000 0.212 326 G HA3 -0.053 3.908 3.960 0.001 0.000 0.212 326 G C 0.308 175.303 174.900 0.158 0.000 1.166 326 G CA -0.113 45.075 45.100 0.146 0.000 0.767 326 G HN 0.378 nan 8.290 nan 0.000 0.546 327 C N 1.905 121.335 119.300 0.217 0.000 2.634 327 C HA 0.303 4.764 4.460 0.001 0.000 0.418 327 C C 1.792 176.821 174.990 0.064 0.000 1.373 327 C CA -0.449 58.687 59.018 0.196 0.000 1.756 327 C CB 0.352 28.284 27.740 0.321 0.000 2.589 327 C HN 0.361 nan 8.230 nan 0.000 0.602 328 K N 4.050 124.444 120.400 -0.011 0.000 2.305 328 K HA -0.072 4.249 4.320 0.001 0.000 0.199 328 K C 1.368 177.814 176.600 -0.258 0.000 1.047 328 K CA 1.136 57.353 56.287 -0.117 0.000 0.976 328 K CB -0.390 32.085 32.500 -0.043 0.000 0.765 328 K HN 0.948 nan 8.250 nan 0.000 0.474 329 Y N 2.065 122.030 120.300 -0.559 0.000 2.109 329 Y HA -0.210 4.341 4.550 0.001 0.000 0.285 329 Y C 2.214 178.017 175.900 -0.161 0.000 1.131 329 Y CA 1.075 58.935 58.100 -0.400 0.000 1.121 329 Y CB -0.594 37.607 38.460 -0.432 0.000 0.987 329 Y HN -0.067 nan 8.280 nan 0.000 0.495 330 L N 0.402 121.522 121.223 -0.172 0.000 1.991 330 L HA -0.283 4.058 4.340 0.001 0.000 0.221 330 L C 2.389 179.094 176.870 -0.275 0.000 1.079 330 L CA 2.402 57.121 54.840 -0.200 0.000 0.778 330 L CB -1.446 40.569 42.059 -0.073 0.000 0.893 330 L HN 0.466 nan 8.230 nan 0.000 0.437 331 L N -0.215 120.913 121.223 -0.159 0.000 2.043 331 L HA -0.249 4.092 4.340 0.001 0.000 0.212 331 L C 2.568 179.323 176.870 -0.192 0.000 1.075 331 L CA 2.380 57.139 54.840 -0.135 0.000 0.752 331 L CB -0.950 41.068 42.059 -0.069 0.000 0.891 331 L HN 0.638 nan 8.230 nan 0.000 0.432 332 E N -1.303 118.766 120.200 -0.218 0.000 2.106 332 E HA -0.230 4.121 4.350 0.001 0.000 0.192 332 E C 1.906 178.333 176.600 -0.288 0.000 0.984 332 E CA 1.170 57.446 56.400 -0.206 0.000 0.806 332 E CB -0.021 29.585 29.700 -0.158 0.000 0.750 332 E HN 0.636 nan 8.360 nan 0.000 0.458 333 Q N -0.537 118.990 119.800 -0.454 0.000 2.331 333 Q HA 0.022 4.363 4.340 0.001 0.000 0.203 333 Q C 1.452 177.085 176.000 -0.610 0.000 0.944 333 Q CA 0.658 56.147 55.803 -0.524 0.000 0.892 333 Q CB 0.511 28.847 28.738 -0.670 0.000 0.983 333 Q HN 0.122 nan 8.270 nan 0.000 0.482 334 K N -0.917 119.115 120.400 -0.612 0.000 2.491 334 K HA 0.195 4.516 4.320 0.001 0.000 0.211 334 K C 0.377 176.770 176.600 -0.346 0.000 1.210 334 K CA 0.601 56.484 56.287 -0.674 0.000 1.003 334 K CB 1.744 33.627 32.500 -1.028 0.000 1.009 334 K HN 0.213 nan 8.250 nan 0.000 0.577 335 G N 2.268 110.932 108.800 -0.227 0.000 2.819 335 G HA2 -0.299 3.662 3.960 0.001 0.000 0.682 335 G HA3 -0.299 3.662 3.960 0.001 0.000 0.682 335 G C 0.392 175.273 174.900 -0.033 0.000 1.481 335 G CA 0.282 45.314 45.100 -0.113 0.000 0.904 335 G HN 0.179 nan 8.290 nan 0.000 0.563 336 Q N -0.047 119.740 119.800 -0.022 0.000 2.084 336 Q HA -0.047 4.293 4.340 0.001 0.000 0.202 336 Q C 2.472 178.481 176.000 0.016 0.000 0.978 336 Q CA 2.627 58.429 55.803 -0.002 0.000 0.844 336 Q CB -0.148 28.582 28.738 -0.015 0.000 0.898 336 Q HN 0.689 nan 8.270 nan 0.000 0.426 337 E N -0.833 119.376 120.200 0.015 0.000 2.204 337 E HA -0.184 4.167 4.350 0.001 0.000 0.195 337 E C 1.750 178.369 176.600 0.032 0.000 0.990 337 E CA 0.885 57.293 56.400 0.014 0.000 0.821 337 E CB -0.419 29.284 29.700 0.006 0.000 0.750 337 E HN 0.538 nan 8.360 nan 0.000 0.477 338 Y N 1.330 121.592 120.300 -0.062 0.000 2.145 338 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 338 Y C 2.125 178.013 175.900 -0.020 0.000 1.145 338 Y CA 1.397 59.459 58.100 -0.062 0.000 1.148 338 Y CB -0.275 38.111 38.460 -0.124 0.000 0.981 338 Y HN -0.095 nan 8.280 nan 0.000 0.507 339 I N 0.558 121.137 120.570 0.014 0.000 2.142 339 I HA -0.379 3.792 4.170 0.001 0.000 0.240 339 I C 2.063 178.170 176.117 -0.017 0.000 1.078 339 I CA 1.558 62.859 61.300 0.001 0.000 1.343 339 I CB -0.668 37.379 38.000 0.079 0.000 1.046 339 I HN 0.299 nan 8.210 nan 0.000 0.405 340 N N 1.147 119.831 118.700 -0.027 0.000 2.091 340 N HA -0.268 4.473 4.740 0.001 0.000 0.193 340 N C 1.600 177.092 175.510 -0.030 0.000 1.021 340 N CA 1.515 54.549 53.050 -0.027 0.000 0.862 340 N CB -0.940 37.529 38.487 -0.029 0.000 1.018 340 N HN 0.495 nan 8.380 nan 0.000 0.429 341 N N 1.347 119.990 118.700 -0.094 0.000 2.025 341 N HA -0.125 4.616 4.740 0.001 0.000 0.194 341 N C 1.679 177.105 175.510 -0.140 0.000 1.044 341 N CA 1.115 54.090 53.050 -0.125 0.000 0.851 341 N CB 0.015 38.398 38.487 -0.173 0.000 1.036 341 N HN 0.053 nan 8.380 nan 0.000 0.422 342 I N 1.150 121.572 120.570 -0.247 0.000 2.118 342 I HA -0.269 3.901 4.170 0.001 0.000 0.241 342 I C 2.157 178.166 176.117 -0.179 0.000 1.070 342 I CA 1.635 62.789 61.300 -0.244 0.000 1.327 342 I CB -1.937 35.865 38.000 -0.330 0.000 1.034 342 I HN 0.285 nan 8.210 nan 0.000 0.405 343 H N 0.633 119.624 119.070 -0.133 0.000 2.293 343 H HA -0.090 4.466 4.556 0.001 0.000 0.300 343 H C 2.388 177.699 175.328 -0.028 0.000 1.082 343 H CA 1.393 57.393 56.048 -0.081 0.000 1.308 343 H CB -0.416 29.292 29.762 -0.090 0.000 1.375 343 H HN 0.174 nan 8.280 nan 0.000 0.495 344 L N -0.149 121.115 121.223 0.068 0.000 1.990 344 L HA -0.277 4.064 4.340 0.001 0.000 0.213 344 L C 2.454 179.321 176.870 -0.005 0.000 1.072 344 L CA 2.014 56.865 54.840 0.019 0.000 0.755 344 L CB -0.737 41.319 42.059 -0.004 0.000 0.889 344 L HN 0.442 nan 8.230 nan 0.000 0.432 345 T N -2.486 112.056 114.554 -0.020 0.000 2.635 345 T HA -0.332 4.019 4.350 0.001 0.000 0.267 345 T C 1.759 176.443 174.700 -0.026 0.000 1.040 345 T CA 1.915 63.998 62.100 -0.028 0.000 1.156 345 T CB -0.676 68.171 68.868 -0.035 0.000 0.863 345 T HN 0.435 nan 8.240 nan 0.000 0.430 346 H N 1.478 120.480 119.070 -0.113 0.000 2.319 346 H HA -0.056 4.501 4.556 0.001 0.000 0.299 346 H C 2.313 177.589 175.328 -0.088 0.000 1.092 346 H CA 1.907 57.879 56.048 -0.127 0.000 1.302 346 H CB -0.458 29.172 29.762 -0.221 0.000 1.373 346 H HN 0.261 nan 8.280 nan 0.000 0.497 347 S N 0.173 115.824 115.700 -0.080 0.000 2.382 347 S HA -0.111 4.359 4.470 0.001 0.000 0.228 347 S C 2.279 176.808 174.600 -0.119 0.000 1.027 347 S CA 1.068 59.210 58.200 -0.097 0.000 0.991 347 S CB -0.304 62.895 63.200 -0.001 0.000 0.823 347 S HN 0.403 nan 8.310 nan 0.000 0.469 348 L N 1.193 122.361 121.223 -0.092 0.000 2.023 348 L HA -0.107 4.234 4.340 0.001 0.000 0.205 348 L C 2.701 179.515 176.870 -0.095 0.000 1.073 348 L CA 1.603 56.399 54.840 -0.074 0.000 0.745 348 L CB -0.401 41.627 42.059 -0.051 0.000 0.900 348 L HN 0.375 nan 8.230 nan 0.000 0.435 349 E N -0.148 119.979 120.200 -0.122 0.000 2.058 349 E HA -0.335 4.016 4.350 0.001 0.000 0.194 349 E C 1.948 178.459 176.600 -0.149 0.000 0.997 349 E CA 1.706 58.033 56.400 -0.122 0.000 0.801 349 E CB 0.056 29.680 29.700 -0.127 0.000 0.746 349 E HN 0.339 nan 8.360 nan 0.000 0.450 350 E N 0.248 120.305 120.200 -0.239 0.000 2.070 350 E HA -0.220 4.130 4.350 0.001 0.000 0.197 350 E C 2.048 178.577 176.600 -0.119 0.000 1.004 350 E CA 1.409 57.678 56.400 -0.218 0.000 0.805 350 E CB -0.707 28.811 29.700 -0.304 0.000 0.744 350 E HN 0.404 nan 8.360 nan 0.000 0.451 351 C N -0.232 119.008 119.300 -0.100 0.000 2.422 351 C HA -0.054 4.407 4.460 0.001 0.000 0.279 351 C C 2.016 176.975 174.990 -0.051 0.000 1.305 351 C CA 0.393 59.374 59.018 -0.062 0.000 1.757 351 C CB -1.080 26.629 27.740 -0.052 0.000 1.962 351 C HN 0.374 nan 8.230 nan 0.000 0.499 352 L N 0.981 122.170 121.223 -0.057 0.000 2.675 352 L HA 0.158 4.499 4.340 0.001 0.000 0.238 352 L C 0.752 177.600 176.870 -0.037 0.000 1.155 352 L CA 0.874 55.688 54.840 -0.043 0.000 0.881 352 L CB -1.147 40.887 42.059 -0.043 0.000 1.008 352 L HN 0.234 nan 8.230 nan 0.000 0.443 353 V N 0.000 119.890 119.914 -0.041 0.000 2.409 353 V HA 0.000 4.121 4.120 0.001 0.000 0.244 353 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 353 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556