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 3cm2_1_H DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RT 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 0.000 174.729 174.700 0.048 0.000 1.109 254 T CA 0.000 62.122 62.100 0.037 0.000 1.349 254 T CB 0.000 68.892 68.868 0.040 0.000 0.612 255 N N 0.362 119.107 118.700 0.075 0.000 2.726 255 N HA 0.524 5.263 4.740 -0.000 0.000 0.253 255 N C -1.493 174.104 175.510 0.145 0.000 1.530 255 N CA -0.271 52.847 53.050 0.114 0.000 0.772 255 N CB 0.449 39.031 38.487 0.159 0.000 1.220 255 N HN 0.265 nan 8.380 nan 0.000 0.508 256 L N 1.187 122.418 121.223 0.014 0.000 2.399 256 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 256 L C -1.691 174.981 176.870 -0.331 0.000 1.114 256 L CA -1.757 53.048 54.840 -0.058 0.000 0.804 256 L CB -0.236 41.809 42.059 -0.022 0.000 1.146 256 L HN 0.183 nan 8.230 nan 0.000 0.451 257 P HA -0.038 nan 4.420 nan 0.000 0.264 257 P C 0.023 177.138 177.300 -0.308 0.000 1.179 257 P CA 0.016 62.750 63.100 -0.609 0.000 0.763 257 P CB 0.641 32.270 31.700 -0.118 0.000 0.806 258 R N 1.981 122.309 120.500 -0.287 0.000 2.240 258 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 258 R C 0.441 176.721 176.300 -0.034 0.000 1.011 258 R CA 0.535 56.559 56.100 -0.125 0.000 1.007 258 R CB 0.101 30.338 30.300 -0.104 0.000 0.911 258 R HN 0.392 nan 8.270 nan 0.000 0.468 259 N N -0.458 118.251 118.700 0.014 0.000 2.722 259 N HA 0.164 4.904 4.740 -0.000 0.000 0.242 259 N C -2.492 173.060 175.510 0.071 0.000 1.398 259 N CA -1.742 51.337 53.050 0.048 0.000 0.755 259 N CB 1.502 40.045 38.487 0.094 0.000 1.268 259 N HN -0.175 nan 8.380 nan 0.000 0.522 260 P HA -0.135 nan 4.420 nan 0.000 0.218 260 P C 1.293 178.573 177.300 -0.034 0.000 1.146 260 P CA 1.231 64.351 63.100 0.033 0.000 0.813 260 P CB 0.242 31.945 31.700 0.005 0.000 0.778 261 S N -2.230 113.423 115.700 -0.079 0.000 2.507 261 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 261 S C 1.461 175.938 174.600 -0.205 0.000 0.988 261 S CA 0.806 58.925 58.200 -0.135 0.000 0.944 261 S CB -0.786 62.328 63.200 -0.142 0.000 0.762 261 S HN -0.029 nan 8.310 nan 0.000 0.526 262 M N 0.765 120.232 119.600 -0.221 0.000 2.484 262 M HA 0.448 4.928 4.480 -0.000 0.000 0.307 262 M C 1.680 177.693 176.300 -0.478 0.000 1.149 262 M CA 0.106 55.214 55.300 -0.320 0.000 0.972 262 M CB -0.306 32.020 32.600 -0.456 0.000 1.400 262 M HN 0.493 nan 8.290 nan 0.000 0.508 263 A N 0.046 122.625 122.820 -0.401 0.000 2.066 263 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 263 A C 0.558 177.810 177.584 -0.554 0.000 1.157 263 A CA 0.998 52.657 52.037 -0.630 0.000 0.670 263 A CB -0.198 18.738 19.000 -0.107 0.000 0.804 263 A HN 0.295 nan 8.150 nan 0.000 0.453 264 D N -2.213 117.987 120.400 -0.333 0.000 2.210 264 D HA 0.315 4.954 4.640 -0.000 0.000 0.249 264 D C 0.565 176.771 176.300 -0.156 0.000 1.062 264 D CA -0.462 53.428 54.000 -0.183 0.000 0.891 264 D CB 0.792 41.525 40.800 -0.112 0.000 1.186 264 D HN 0.248 nan 8.370 nan 0.000 0.432 265 Y N 2.448 122.660 120.300 -0.148 0.000 2.165 265 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 265 Y C 1.770 177.647 175.900 -0.039 0.000 1.155 265 Y CA 1.707 59.758 58.100 -0.082 0.000 1.164 265 Y CB 0.330 38.776 38.460 -0.024 0.000 0.978 265 Y HN 0.327 nan 8.280 nan 0.000 0.513 266 E N 0.476 120.649 120.200 -0.045 0.000 2.058 266 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 266 E C 2.447 178.970 176.600 -0.128 0.000 0.997 266 E CA 1.260 57.606 56.400 -0.090 0.000 0.801 266 E CB -0.893 28.803 29.700 -0.007 0.000 0.746 266 E HN 0.585 nan 8.360 nan 0.000 0.450 267 A N 1.472 124.201 122.820 -0.151 0.000 1.972 267 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 267 A C 2.190 179.713 177.584 -0.100 0.000 1.169 267 A CA 1.310 53.247 52.037 -0.167 0.000 0.635 267 A CB -0.349 18.524 19.000 -0.211 0.000 0.810 267 A HN 0.092 nan 8.150 nan 0.000 0.446 268 R N -0.578 119.838 120.500 -0.140 0.000 2.062 268 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 268 R C 1.981 178.319 176.300 0.062 0.000 1.128 268 R CA 1.614 57.687 56.100 -0.045 0.000 0.960 268 R CB -0.580 29.691 30.300 -0.049 0.000 0.855 268 R HN 0.676 nan 8.270 nan 0.000 0.432 269 I N -1.027 119.471 120.570 -0.120 0.000 2.493 269 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 269 I C 2.079 178.271 176.117 0.126 0.000 1.160 269 I CA 1.116 62.415 61.300 -0.002 0.000 1.445 269 I CB -0.633 37.207 38.000 -0.267 0.000 1.086 269 I HN -0.057 nan 8.210 nan 0.000 0.433 270 F N 2.644 122.557 119.950 -0.063 0.000 2.063 270 F HA -0.345 4.182 4.527 -0.001 0.000 0.298 270 F C 2.836 178.614 175.800 -0.035 0.000 1.109 270 F CA 2.576 60.549 58.000 -0.045 0.000 1.212 270 F CB -0.687 38.268 39.000 -0.075 0.000 0.973 270 F HN 0.280 nan 8.300 nan 0.000 0.480 271 T N -2.352 112.240 114.554 0.062 0.000 3.077 271 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 271 T C 1.242 175.759 174.700 -0.305 0.000 1.146 271 T CA 0.913 62.936 62.100 -0.128 0.000 1.091 271 T CB -1.197 67.577 68.868 -0.158 0.000 0.892 271 T HN 0.245 nan 8.240 nan 0.000 0.533 272 F N 0.993 120.892 119.950 -0.084 0.000 2.668 272 F HA 0.486 5.012 4.527 -0.000 0.000 0.297 272 F C 2.184 177.987 175.800 0.005 0.000 1.124 272 F CA -0.736 57.221 58.000 -0.072 0.000 1.353 272 F CB -0.121 38.711 39.000 -0.281 0.000 0.992 272 F HN 0.237 nan 8.300 nan 0.000 0.524 273 G N 0.085 108.902 108.800 0.028 0.000 2.476 273 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 273 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 273 G C 1.171 176.100 174.900 0.048 0.000 1.164 273 G CA 1.335 46.408 45.100 -0.044 0.000 0.768 273 G HN 0.301 nan 8.290 nan 0.000 0.560 274 T N -0.290 114.322 114.554 0.097 0.000 3.242 274 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 274 T C -0.193 174.604 174.700 0.161 0.000 0.946 274 T CA -0.712 61.438 62.100 0.083 0.000 0.944 274 T CB -0.093 68.788 68.868 0.023 0.000 1.122 274 T HN 0.355 nan 8.240 nan 0.000 0.546 275 W N 3.599 124.920 121.300 0.036 0.000 2.546 275 W HA 0.272 4.931 4.660 -0.001 0.000 0.323 275 W C 0.415 176.896 176.519 -0.063 0.000 1.272 275 W CA -0.744 56.654 57.345 0.088 0.000 1.404 275 W CB 0.210 29.797 29.460 0.211 0.000 1.411 275 W HN 0.479 nan 8.180 nan 0.000 0.480 276 I N 3.562 123.716 120.570 -0.695 0.000 3.891 276 I HA 0.219 4.389 4.170 -0.000 0.000 0.331 276 I C -0.975 174.551 176.117 -0.985 0.000 1.406 276 I CA -0.323 60.526 61.300 -0.752 0.000 1.139 276 I CB -0.427 37.149 38.000 -0.708 0.000 1.056 276 I HN 0.120 nan 8.210 nan 0.000 0.399 277 Y N 0.649 120.474 120.300 -0.792 0.000 2.528 277 Y HA 0.372 4.922 4.550 -0.000 0.000 0.335 277 Y C 1.922 177.703 175.900 -0.198 0.000 1.093 277 Y CA -0.351 57.394 58.100 -0.593 0.000 1.134 277 Y CB 1.691 39.614 38.460 -0.895 0.000 1.253 277 Y HN 0.072 nan 8.280 nan 0.000 0.478 278 S N -0.533 115.236 115.700 0.114 0.000 2.365 278 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 278 S C 0.646 175.333 174.600 0.146 0.000 1.039 278 S CA 0.811 59.081 58.200 0.117 0.000 1.033 278 S CB -0.759 62.519 63.200 0.129 0.000 0.887 278 S HN 0.318 nan 8.310 nan 0.000 0.447 279 V N 3.914 123.938 119.914 0.183 0.000 2.614 279 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 279 V C 0.724 176.869 176.094 0.086 0.000 1.049 279 V CA -0.698 61.642 62.300 0.066 0.000 1.038 279 V CB 0.638 32.351 31.823 -0.183 0.000 0.980 279 V HN 0.551 nan 8.190 nan 0.000 0.481 280 N N 4.527 123.204 118.700 -0.039 0.000 2.447 280 N HA 0.007 4.747 4.740 -0.000 0.000 0.263 280 N C 1.295 176.601 175.510 -0.340 0.000 1.226 280 N CA -0.169 52.826 53.050 -0.092 0.000 0.906 280 N CB 0.786 39.235 38.487 -0.063 0.000 1.060 280 N HN 0.802 nan 8.380 nan 0.000 0.468 281 K N 3.150 123.281 120.400 -0.448 0.000 2.097 281 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 281 K C 0.891 177.048 176.600 -0.739 0.000 1.049 281 K CA 1.313 57.002 56.287 -0.996 0.000 0.933 281 K CB 0.013 32.043 32.500 -0.784 0.000 0.717 281 K HN 0.462 nan 8.250 nan 0.000 0.442 282 E N 1.333 121.340 120.200 -0.321 0.000 2.152 282 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 282 E C 2.128 178.687 176.600 -0.068 0.000 0.983 282 E CA 1.146 57.490 56.400 -0.093 0.000 0.818 282 E CB 0.019 29.738 29.700 0.031 0.000 0.758 282 E HN 0.392 nan 8.360 nan 0.000 0.467 283 Q N -0.025 119.684 119.800 -0.151 0.000 2.046 283 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 283 Q C 2.206 178.075 176.000 -0.218 0.000 0.975 283 Q CA 0.927 56.650 55.803 -0.133 0.000 0.836 283 Q CB -0.097 28.581 28.738 -0.100 0.000 0.896 283 Q HN 0.262 nan 8.270 nan 0.000 0.428 284 L N 0.267 121.278 121.223 -0.355 0.000 1.990 284 L HA -0.259 4.080 4.340 -0.000 0.000 0.213 284 L C 2.541 179.359 176.870 -0.086 0.000 1.072 284 L CA 1.327 55.995 54.840 -0.287 0.000 0.755 284 L CB -0.677 40.977 42.059 -0.674 0.000 0.889 284 L HN 0.237 nan 8.230 nan 0.000 0.432 285 A N -0.265 122.423 122.820 -0.219 0.000 1.940 285 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 285 A C 2.375 180.065 177.584 0.176 0.000 1.176 285 A CA 1.939 53.978 52.037 0.004 0.000 0.631 285 A CB -0.551 18.351 19.000 -0.164 0.000 0.814 285 A HN 0.319 nan 8.150 nan 0.000 0.446 286 R N -0.810 119.796 120.500 0.176 0.000 2.115 286 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 286 R C 2.031 178.295 176.300 -0.059 0.000 1.111 286 R CA 0.996 57.199 56.100 0.171 0.000 0.976 286 R CB -0.300 30.072 30.300 0.119 0.000 0.870 286 R HN 0.474 nan 8.270 nan 0.000 0.445 287 A N -0.616 121.898 122.820 -0.509 0.000 2.235 287 A HA 0.213 4.532 4.320 -0.000 0.000 0.208 287 A C 1.326 178.708 177.584 -0.335 0.000 1.172 287 A CA 0.862 52.193 52.037 -1.177 0.000 0.786 287 A CB -0.231 18.203 19.000 -0.943 0.000 0.804 287 A HN 0.469 nan 8.150 nan 0.000 0.479 288 G N -2.080 106.701 108.800 -0.032 0.000 2.194 288 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 288 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 288 G C -0.026 174.849 174.900 -0.041 0.000 0.987 288 G CA -0.008 45.087 45.100 -0.008 0.000 0.635 288 G HN 0.331 nan 8.290 nan 0.000 0.520 289 F N 1.311 121.333 119.950 0.120 0.000 2.412 289 F HA 0.640 5.167 4.527 -0.001 0.000 0.348 289 F C 0.727 176.635 175.800 0.181 0.000 1.102 289 F CA -0.740 57.294 58.000 0.056 0.000 1.196 289 F CB 0.474 39.483 39.000 0.016 0.000 1.144 289 F HN 0.304 nan 8.300 nan 0.000 0.541 290 Y N 0.445 120.891 120.300 0.245 0.000 2.485 290 Y HA 0.858 5.407 4.550 -0.000 0.000 0.345 290 Y C -0.489 175.252 175.900 -0.265 0.000 0.998 290 Y CA -2.249 55.832 58.100 -0.031 0.000 1.059 290 Y CB 0.497 38.918 38.460 -0.064 0.000 1.234 290 Y HN 0.746 nan 8.280 nan 0.000 0.461 291 A N 3.179 125.562 122.820 -0.729 0.000 2.351 291 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 291 A C 0.340 177.853 177.584 -0.119 0.000 1.087 291 A CA -0.605 51.098 52.037 -0.557 0.000 0.798 291 A CB 0.249 18.727 19.000 -0.869 0.000 1.033 291 A HN 1.060 nan 8.150 nan 0.000 0.488 292 L N 0.862 122.067 121.223 -0.030 0.000 2.408 292 L HA 0.281 4.621 4.340 -0.000 0.000 0.215 292 L C 1.843 178.744 176.870 0.051 0.000 1.081 292 L CA 1.012 55.879 54.840 0.045 0.000 0.840 292 L CB 0.078 42.153 42.059 0.026 0.000 1.002 292 L HN 1.107 nan 8.230 nan 0.000 0.468 293 G N -0.238 108.601 108.800 0.065 0.000 2.391 293 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.204 293 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.204 293 G C 0.282 175.231 174.900 0.083 0.000 1.012 293 G CA -0.298 44.847 45.100 0.075 0.000 0.651 293 G HN 0.264 nan 8.290 nan 0.000 0.494 294 E N 1.544 121.782 120.200 0.063 0.000 2.001 294 E HA 0.464 4.813 4.350 -0.000 0.000 0.279 294 E C 1.325 177.948 176.600 0.038 0.000 1.045 294 E CA 0.581 57.008 56.400 0.045 0.000 0.833 294 E CB -0.100 29.613 29.700 0.023 0.000 1.077 294 E HN 1.386 nan 8.360 nan 0.000 0.397 295 G N 5.032 113.866 108.800 0.056 0.000 2.582 295 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.288 295 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.288 295 G C 0.431 175.197 174.900 -0.224 0.000 1.247 295 G CA 0.378 45.471 45.100 -0.011 0.000 0.972 295 G HN 0.771 nan 8.290 nan 0.000 0.557 296 D N 1.132 121.189 120.400 -0.571 0.000 2.325 296 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 296 D C 0.765 177.166 176.300 0.168 0.000 1.096 296 D CA 0.279 53.991 54.000 -0.480 0.000 0.844 296 D CB -0.170 40.161 40.800 -0.782 0.000 0.925 296 D HN 0.632 nan 8.370 nan 0.000 0.513 297 K N 0.507 120.950 120.400 0.072 0.000 2.511 297 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 297 K C 0.163 176.815 176.600 0.086 0.000 1.008 297 K CA 0.134 56.461 56.287 0.066 0.000 1.050 297 K CB 1.134 33.638 32.500 0.006 0.000 0.889 297 K HN 0.134 nan 8.250 nan 0.000 0.484 298 V N -0.410 119.537 119.914 0.056 0.000 3.078 298 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 298 V C -0.951 175.105 176.094 -0.063 0.000 1.138 298 V CA -1.119 61.163 62.300 -0.031 0.000 1.007 298 V CB 2.160 33.992 31.823 0.015 0.000 1.045 298 V HN 0.671 nan 8.190 nan 0.000 0.432 299 K N 1.170 121.447 120.400 -0.206 0.000 2.469 299 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 299 K C -1.301 175.194 176.600 -0.176 0.000 0.939 299 K CA -0.490 55.670 56.287 -0.211 0.000 0.812 299 K CB 2.185 34.429 32.500 -0.428 0.000 1.301 299 K HN 1.027 nan 8.250 nan 0.000 0.433 300 C N 4.033 123.264 119.300 -0.115 0.000 2.585 300 C HA 0.191 4.650 4.460 -0.000 0.000 0.406 300 C C 1.863 176.844 174.990 -0.015 0.000 1.312 300 C CA -0.525 58.356 59.018 -0.229 0.000 1.924 300 C CB -1.261 26.272 27.740 -0.345 0.000 2.578 300 C HN 0.925 nan 8.230 nan 0.000 0.580 301 F N 2.876 122.865 119.950 0.066 0.000 2.333 301 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 301 F C 1.832 177.676 175.800 0.072 0.000 1.083 301 F CA 1.843 59.957 58.000 0.190 0.000 1.395 301 F CB -0.770 38.286 39.000 0.095 0.000 1.056 301 F HN 0.837 nan 8.300 nan 0.000 0.529 302 H N -0.113 118.397 119.070 -0.934 0.000 2.355 302 H HA 0.005 4.561 4.556 -0.000 0.000 0.312 302 H C 2.293 177.461 175.328 -0.267 0.000 1.051 302 H CA 1.690 57.310 56.048 -0.712 0.000 1.389 302 H CB -0.258 28.997 29.762 -0.846 0.000 1.455 302 H HN 0.386 nan 8.280 nan 0.000 0.575 303 C N -0.560 118.739 119.300 -0.001 0.000 2.634 303 C HA 0.498 4.957 4.460 -0.000 0.000 0.268 303 C C 2.022 176.957 174.990 -0.092 0.000 1.322 303 C CA 0.394 59.427 59.018 0.025 0.000 1.737 303 C CB -0.288 27.524 27.740 0.120 0.000 1.976 303 C HN 0.832 nan 8.230 nan 0.000 0.547 304 G N 0.531 109.255 108.800 -0.128 0.000 2.184 304 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.264 304 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.264 304 G C 0.506 175.239 174.900 -0.280 0.000 0.975 304 G CA 0.363 45.378 45.100 -0.141 0.000 0.642 304 G HN 1.300 nan 8.290 nan 0.000 0.536 305 G N 0.149 108.645 108.800 -0.507 0.000 2.380 305 G HA2 0.611 4.571 3.960 -0.000 0.000 0.242 305 G HA3 0.611 4.571 3.960 -0.000 0.000 0.242 305 G C 0.497 175.078 174.900 -0.532 0.000 1.298 305 G CA 0.681 45.073 45.100 -1.180 0.000 0.878 305 G HN 1.305 nan 8.290 nan 0.000 0.542 306 G N 0.100 108.715 108.800 -0.309 0.000 2.482 306 G HA2 0.600 4.560 3.960 -0.000 0.000 0.317 306 G HA3 0.600 4.560 3.960 -0.000 0.000 0.317 306 G C -1.461 173.422 174.900 -0.028 0.000 1.241 306 G CA -0.549 44.510 45.100 -0.068 0.000 0.967 306 G HN 0.521 nan 8.290 nan 0.000 0.482 307 L N 0.978 122.132 121.223 -0.115 0.000 2.445 307 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 307 L C 0.363 177.069 176.870 -0.272 0.000 0.974 307 L CA -0.694 53.942 54.840 -0.340 0.000 0.822 307 L CB 1.918 43.662 42.059 -0.525 0.000 1.339 307 L HN 0.870 nan 8.230 nan 0.000 0.409 308 T N -2.121 112.186 114.554 -0.411 0.000 2.812 308 T HA 0.576 4.926 4.350 -0.000 0.000 0.294 308 T C -0.553 173.921 174.700 -0.378 0.000 1.159 308 T CA -0.672 61.267 62.100 -0.268 0.000 1.008 308 T CB 1.888 70.662 68.868 -0.157 0.000 1.289 308 T HN 0.481 nan 8.240 nan 0.000 0.514 309 D N -0.481 119.815 120.400 -0.173 0.000 2.739 309 D HA -0.130 4.510 4.640 -0.000 0.000 0.240 309 D C -1.275 174.958 176.300 -0.111 0.000 1.114 309 D CA 0.224 54.153 54.000 -0.119 0.000 0.695 309 D CB -1.464 39.254 40.800 -0.136 0.000 1.078 309 D HN 0.586 nan 8.370 nan 0.000 0.434 310 W N 1.972 123.238 121.300 -0.058 0.000 2.381 310 W HA 0.219 4.879 4.660 -0.001 0.000 0.321 310 W C 1.469 178.002 176.519 0.023 0.000 1.407 310 W CA -0.249 57.094 57.345 -0.003 0.000 1.274 310 W CB 0.438 29.913 29.460 0.026 0.000 1.310 310 W HN -0.087 nan 8.180 nan 0.000 0.551 311 K N 5.678 126.213 120.400 0.225 0.000 2.202 311 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 311 K C -1.231 175.499 176.600 0.216 0.000 1.010 311 K CA -1.178 55.214 56.287 0.176 0.000 0.940 311 K CB 0.659 33.233 32.500 0.122 0.000 0.983 311 K HN 0.180 nan 8.250 nan 0.000 0.475 312 P HA -0.164 nan 4.420 nan 0.000 0.220 312 P C 0.861 178.245 177.300 0.139 0.000 1.148 312 P CA 1.253 64.438 63.100 0.142 0.000 0.803 312 P CB 0.124 31.884 31.700 0.100 0.000 0.782 313 S N -1.441 114.340 115.700 0.134 0.000 2.481 313 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 313 S C 0.823 175.522 174.600 0.164 0.000 0.996 313 S CA 0.204 58.480 58.200 0.126 0.000 0.942 313 S CB -0.801 62.460 63.200 0.101 0.000 0.768 313 S HN 0.238 nan 8.310 nan 0.000 0.520 314 E N 1.734 122.070 120.200 0.226 0.000 2.331 314 E HA 0.343 4.693 4.350 -0.000 0.000 0.272 314 E C -1.086 175.713 176.600 0.332 0.000 1.036 314 E CA -0.407 56.170 56.400 0.296 0.000 0.864 314 E CB 0.674 30.591 29.700 0.362 0.000 1.035 314 E HN 0.239 nan 8.360 nan 0.000 0.408 315 D N 3.308 123.909 120.400 0.335 0.000 2.280 315 D HA 0.163 4.802 4.640 -0.000 0.000 0.236 315 D C -1.994 174.576 176.300 0.451 0.000 1.082 315 D CA -2.281 51.918 54.000 0.332 0.000 0.834 315 D CB 1.453 42.440 40.800 0.311 0.000 1.100 315 D HN 0.030 nan 8.370 nan 0.000 0.486 316 P HA -0.123 nan 4.420 nan 0.000 0.215 316 P C 0.953 178.613 177.300 0.601 0.000 1.157 316 P CA 1.290 64.651 63.100 0.434 0.000 0.874 316 P CB 0.034 31.779 31.700 0.074 0.000 0.790 317 W N 0.280 121.859 121.300 0.465 0.000 2.335 317 W HA -0.136 4.524 4.660 -0.000 0.000 0.311 317 W C 2.524 179.352 176.519 0.515 0.000 1.213 317 W CA 0.813 58.412 57.345 0.422 0.000 1.274 317 W CB -0.618 28.965 29.460 0.205 0.000 1.148 317 W HN 0.035 nan 8.180 nan 0.000 0.498 318 E N -0.225 120.401 120.200 0.710 0.000 2.058 318 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 318 E C 2.225 179.072 176.600 0.412 0.000 0.997 318 E CA 1.230 57.928 56.400 0.498 0.000 0.801 318 E CB -0.259 29.656 29.700 0.358 0.000 0.746 318 E HN 0.247 nan 8.360 nan 0.000 0.450 319 Q N -0.315 119.769 119.800 0.475 0.000 2.084 319 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 319 Q C 1.956 178.314 176.000 0.597 0.000 0.978 319 Q CA 1.365 57.436 55.803 0.447 0.000 0.844 319 Q CB -0.591 28.371 28.738 0.373 0.000 0.898 319 Q HN 0.549 nan 8.270 nan 0.000 0.426 320 H N 0.314 119.785 119.070 0.669 0.000 2.251 320 H HA -0.172 4.383 4.556 -0.000 0.000 0.294 320 H C 1.934 177.559 175.328 0.495 0.000 1.078 320 H CA 1.693 58.158 56.048 0.696 0.000 1.246 320 H CB 0.158 30.308 29.762 0.648 0.000 1.358 320 H HN 0.316 nan 8.280 nan 0.000 0.488 321 A N 0.780 123.963 122.820 0.605 0.000 1.940 321 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 321 A C 2.251 179.966 177.584 0.219 0.000 1.176 321 A CA 1.881 54.156 52.037 0.396 0.000 0.631 321 A CB -0.559 18.678 19.000 0.395 0.000 0.814 321 A HN 0.511 nan 8.150 nan 0.000 0.446 322 K N -1.698 118.708 120.400 0.010 0.000 2.031 322 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 322 K C 1.829 178.187 176.600 -0.404 0.000 1.049 322 K CA 1.510 57.520 56.287 -0.461 0.000 0.939 322 K CB -0.237 31.850 32.500 -0.688 0.000 0.717 322 K HN 0.661 nan 8.250 nan 0.000 0.438 323 W N -0.617 120.567 121.300 -0.193 0.000 2.525 323 W HA 0.049 4.709 4.660 -0.000 0.000 0.288 323 W C 0.314 176.465 176.519 -0.613 0.000 1.200 323 W CA 0.004 57.035 57.345 -0.524 0.000 1.349 323 W CB 0.331 29.283 29.460 -0.848 0.000 1.102 323 W HN -0.037 nan 8.180 nan 0.000 0.558 324 Y N 0.466 121.043 120.300 0.462 0.000 2.495 324 Y HA 0.265 4.814 4.550 -0.000 0.000 0.362 324 Y C -1.692 174.412 175.900 0.341 0.000 0.956 324 Y CA -2.094 56.231 58.100 0.375 0.000 1.127 324 Y CB 0.030 38.715 38.460 0.374 0.000 1.173 324 Y HN -0.191 nan 8.280 nan 0.000 0.639 325 P HA -0.143 nan 4.420 nan 0.000 0.221 325 P C 1.608 179.005 177.300 0.162 0.000 1.145 325 P CA 1.441 64.680 63.100 0.231 0.000 0.795 325 P CB 0.302 32.056 31.700 0.090 0.000 0.775 326 G N -0.192 108.717 108.800 0.182 0.000 2.422 326 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 326 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 326 G C 0.614 175.584 174.900 0.117 0.000 1.140 326 G CA -0.004 45.173 45.100 0.128 0.000 0.775 326 G HN 0.407 nan 8.290 nan 0.000 0.545 327 C N 0.831 120.231 119.300 0.168 0.000 2.494 327 C HA 0.101 4.560 4.460 -0.000 0.000 0.399 327 C C 2.194 177.170 174.990 -0.023 0.000 1.388 327 C CA 0.622 59.712 59.018 0.119 0.000 1.657 327 C CB 0.282 28.145 27.740 0.205 0.000 2.585 327 C HN 0.608 nan 8.230 nan 0.000 0.601 328 K N 3.210 123.519 120.400 -0.152 0.000 2.211 328 K HA -0.048 4.271 4.320 -0.000 0.000 0.201 328 K C 1.688 178.100 176.600 -0.313 0.000 1.052 328 K CA 0.894 57.034 56.287 -0.245 0.000 0.973 328 K CB -0.328 32.033 32.500 -0.232 0.000 0.766 328 K HN 0.896 nan 8.250 nan 0.000 0.466 329 Y N 1.469 121.406 120.300 -0.604 0.000 2.114 329 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 329 Y C 1.861 177.691 175.900 -0.116 0.000 1.143 329 Y CA 1.615 59.534 58.100 -0.301 0.000 1.135 329 Y CB -0.511 37.795 38.460 -0.258 0.000 0.980 329 Y HN 0.100 nan 8.280 nan 0.000 0.499 330 L N 0.360 121.477 121.223 -0.176 0.000 2.021 330 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 330 L C 2.400 179.108 176.870 -0.269 0.000 1.074 330 L CA 1.943 56.637 54.840 -0.242 0.000 0.760 330 L CB -1.159 40.740 42.059 -0.267 0.000 0.889 330 L HN 0.489 nan 8.230 nan 0.000 0.433 331 L N -0.929 120.184 121.223 -0.184 0.000 2.079 331 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 331 L C 2.397 179.153 176.870 -0.190 0.000 1.081 331 L CA 1.928 56.681 54.840 -0.146 0.000 0.752 331 L CB -0.270 41.733 42.059 -0.092 0.000 0.896 331 L HN 0.489 nan 8.230 nan 0.000 0.433 332 E N -1.235 118.833 120.200 -0.221 0.000 2.158 332 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 332 E C 2.139 178.573 176.600 -0.276 0.000 0.982 332 E CA 0.510 56.791 56.400 -0.198 0.000 0.823 332 E CB 0.237 29.856 29.700 -0.136 0.000 0.766 332 E HN 0.514 nan 8.360 nan 0.000 0.468 333 Q N 0.176 119.714 119.800 -0.435 0.000 2.123 333 Q HA -0.013 4.327 4.340 -0.000 0.000 0.196 333 Q C 1.729 177.345 176.000 -0.641 0.000 0.958 333 Q CA 0.937 56.411 55.803 -0.549 0.000 0.841 333 Q CB 0.269 28.561 28.738 -0.743 0.000 0.915 333 Q HN 0.062 nan 8.270 nan 0.000 0.455 334 K N -0.751 119.238 120.400 -0.685 0.000 2.350 334 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 334 K C 0.785 177.183 176.600 -0.338 0.000 1.084 334 K CA 0.839 56.692 56.287 -0.723 0.000 0.967 334 K CB 0.786 32.616 32.500 -1.117 0.000 0.950 334 K HN 0.236 nan 8.250 nan 0.000 0.512 335 G N 2.266 110.935 108.800 -0.219 0.000 2.699 335 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 335 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 335 G C 0.551 175.443 174.900 -0.013 0.000 1.301 335 G CA 0.072 45.113 45.100 -0.099 0.000 0.816 335 G HN 0.182 nan 8.290 nan 0.000 0.595 336 Q N -0.370 119.423 119.800 -0.011 0.000 2.170 336 Q HA -0.074 4.265 4.340 -0.000 0.000 0.203 336 Q C 1.744 177.760 176.000 0.027 0.000 0.976 336 Q CA 1.854 57.662 55.803 0.008 0.000 0.858 336 Q CB -0.051 28.682 28.738 -0.008 0.000 0.907 336 Q HN 0.664 nan 8.270 nan 0.000 0.433 337 E N 0.711 120.927 120.200 0.027 0.000 2.047 337 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 337 E C 1.836 178.464 176.600 0.047 0.000 0.987 337 E CA 1.199 57.614 56.400 0.026 0.000 0.799 337 E CB -0.509 29.202 29.700 0.017 0.000 0.752 337 E HN 0.522 nan 8.360 nan 0.000 0.449 338 Y N 1.586 121.856 120.300 -0.050 0.000 2.081 338 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 338 Y C 2.271 178.169 175.900 -0.003 0.000 1.163 338 Y CA 1.808 59.881 58.100 -0.045 0.000 1.135 338 Y CB -0.343 38.055 38.460 -0.104 0.000 0.970 338 Y HN -0.081 nan 8.280 nan 0.000 0.498 339 I N 0.435 121.109 120.570 0.173 0.000 2.179 339 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 339 I C 1.954 178.109 176.117 0.063 0.000 1.088 339 I CA 1.554 62.934 61.300 0.133 0.000 1.357 339 I CB -0.587 37.503 38.000 0.150 0.000 1.051 339 I HN 0.278 nan 8.210 nan 0.000 0.409 340 N N 0.801 119.521 118.700 0.033 0.000 2.289 340 N HA -0.194 4.545 4.740 -0.000 0.000 0.184 340 N C 1.585 177.102 175.510 0.012 0.000 1.016 340 N CA 0.929 53.995 53.050 0.026 0.000 0.872 340 N CB -0.707 37.782 38.487 0.003 0.000 0.973 340 N HN 0.438 nan 8.380 nan 0.000 0.433 341 N N 1.123 119.792 118.700 -0.052 0.000 2.058 341 N HA -0.114 4.625 4.740 -0.000 0.000 0.191 341 N C 1.492 176.943 175.510 -0.098 0.000 1.037 341 N CA 0.878 53.873 53.050 -0.091 0.000 0.848 341 N CB 0.070 38.465 38.487 -0.153 0.000 1.021 341 N HN 0.025 nan 8.380 nan 0.000 0.422 342 I N 1.673 122.140 120.570 -0.171 0.000 2.151 342 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 342 I C 2.324 178.411 176.117 -0.049 0.000 1.080 342 I CA 1.411 62.640 61.300 -0.119 0.000 1.339 342 I CB -1.827 36.059 38.000 -0.189 0.000 1.039 342 I HN 0.337 nan 8.210 nan 0.000 0.409 343 H N 0.399 119.434 119.070 -0.059 0.000 2.321 343 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 343 H C 2.528 177.852 175.328 -0.007 0.000 1.087 343 H CA 1.323 57.340 56.048 -0.053 0.000 1.319 343 H CB -0.124 29.596 29.762 -0.071 0.000 1.379 343 H HN 0.261 nan 8.280 nan 0.000 0.501 344 L N 0.249 121.524 121.223 0.088 0.000 2.012 344 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 344 L C 2.655 179.532 176.870 0.013 0.000 1.073 344 L CA 1.586 56.448 54.840 0.037 0.000 0.748 344 L CB -0.618 41.448 42.059 0.011 0.000 0.891 344 L HN 0.286 nan 8.230 nan 0.000 0.431 345 T N -2.020 112.533 114.554 -0.002 0.000 2.665 345 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 345 T C 1.753 176.401 174.700 -0.086 0.000 1.035 345 T CA 1.344 63.413 62.100 -0.052 0.000 1.151 345 T CB -0.425 68.398 68.868 -0.076 0.000 0.862 345 T HN 0.432 nan 8.240 nan 0.000 0.438 346 H N 0.505 119.498 119.070 -0.128 0.000 2.389 346 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 346 H C 2.758 178.029 175.328 -0.096 0.000 1.081 346 H CA 1.305 57.269 56.048 -0.140 0.000 1.345 346 H CB -0.079 29.546 29.762 -0.229 0.000 1.393 346 H HN 0.290 nan 8.280 nan 0.000 0.520 347 S N 0.858 116.583 115.700 0.043 0.000 2.348 347 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 347 S C 2.245 176.840 174.600 -0.009 0.000 1.033 347 S CA 0.919 59.129 58.200 0.016 0.000 1.010 347 S CB -0.366 62.849 63.200 0.024 0.000 0.891 347 S HN 0.172 nan 8.310 nan 0.000 0.442 348 L N 2.193 123.405 121.223 -0.019 0.000 2.042 348 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 348 L C 2.319 179.163 176.870 -0.044 0.000 1.076 348 L CA 1.873 56.695 54.840 -0.030 0.000 0.749 348 L CB -0.647 41.391 42.059 -0.034 0.000 0.893 348 L HN 0.216 nan 8.230 nan 0.000 0.432 349 E N 0.009 120.168 120.200 -0.069 0.000 2.077 349 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 349 E C 1.945 178.511 176.600 -0.057 0.000 0.989 349 E CA 1.561 57.911 56.400 -0.083 0.000 0.800 349 E CB 0.046 29.657 29.700 -0.148 0.000 0.746 349 E HN 0.834 nan 8.360 nan 0.000 0.452 350 E N 0.318 120.493 120.200 -0.042 0.000 2.077 350 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 350 E C 2.516 179.103 176.600 -0.022 0.000 0.989 350 E CA 1.705 58.088 56.400 -0.027 0.000 0.800 350 E CB -1.360 28.330 29.700 -0.017 0.000 0.746 350 E HN 0.415 nan 8.360 nan 0.000 0.452 351 C N 0.069 119.358 119.300 -0.020 0.000 2.467 351 C HA 0.249 4.708 4.460 -0.000 0.000 0.279 351 C C 2.506 177.486 174.990 -0.018 0.000 1.347 351 C CA -0.121 58.887 59.018 -0.016 0.000 1.748 351 C CB -1.172 26.561 27.740 -0.012 0.000 1.977 351 C HN 0.417 nan 8.230 nan 0.000 0.501 352 L N 1.463 122.672 121.223 -0.023 0.000 2.017 352 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 352 L C 2.391 179.248 176.870 -0.022 0.000 1.073 352 L CA 1.372 56.198 54.840 -0.023 0.000 0.745 352 L CB -0.449 41.593 42.059 -0.028 0.000 0.894 352 L HN 0.229 nan 8.230 nan 0.000 0.432 353 V N 0.360 120.259 119.914 -0.025 0.000 3.513 353 V HA -0.058 4.061 4.120 -0.000 0.000 0.311 353 V C 1.664 177.748 176.094 -0.017 0.000 1.218 353 V CA 0.785 63.071 62.300 -0.023 0.000 1.266 353 V CB -0.922 30.884 31.823 -0.029 0.000 1.074 353 V HN 0.484 nan 8.190 nan 0.000 0.421 354 R N -1.308 119.183 120.500 -0.015 0.000 2.840 354 R HA 0.098 4.438 4.340 -0.000 0.000 0.173 354 R C 0.953 177.247 176.300 -0.010 0.000 0.791 354 R CA 0.387 56.480 56.100 -0.012 0.000 1.069 354 R CB 0.233 30.527 30.300 -0.011 0.000 1.537 354 R HN 0.367 nan 8.270 nan 0.000 0.609 355 T N 0.000 114.548 114.554 -0.010 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 355 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658