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 2wp1_1_B DATA FIRST_RESID 265 DATA SEQUENCE TVKVTEQLKH CSEILKEMLA KKHLPYAWPF YNPVDADALG LHNYYDVVKN DATA SEQUENCE PMDLGTIKGK MDNQEYKDAY EFAADVRLMF MNCYKYNPPD HEVVAMARTL DATA SEQUENCE QDVFELHFAK IPD 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 265 T HA 0.000 nan 4.350 nan 0.000 0.228 265 T C 0.000 174.709 174.700 0.015 0.000 1.109 265 T CA 0.000 62.112 62.100 0.020 0.000 1.349 265 T CB 0.000 nan 68.868 nan 0.000 0.612 266 V N 1.848 121.769 119.914 0.011 0.000 2.446 266 V HA 0.479 4.606 4.120 0.011 0.000 0.244 266 V C 2.771 178.869 176.094 0.007 0.000 1.039 266 V CA 3.046 65.350 62.300 0.007 0.000 1.045 266 V CB -1.341 nan 31.823 nan 0.000 0.681 266 V HN 0.828 nan 8.190 nan 0.000 0.459 267 K N -0.292 120.113 120.400 0.008 0.000 2.217 267 K HA 0.094 4.421 4.320 0.011 0.000 0.202 267 K C 2.124 178.731 176.600 0.011 0.000 1.051 267 K CA 1.412 57.704 56.287 0.008 0.000 0.952 267 K CB -0.971 nan 32.500 nan 0.000 0.736 267 K HN 0.508 nan 8.250 nan 0.000 0.453 268 V N 1.504 121.427 119.914 0.015 0.000 2.295 268 V HA -0.244 3.883 4.120 0.011 0.000 0.246 268 V C 2.701 178.808 176.094 0.021 0.000 1.049 268 V CA 2.441 64.755 62.300 0.023 0.000 1.024 268 V CB -0.708 31.136 31.823 0.035 0.000 0.648 268 V HN 0.637 nan 8.190 nan 0.000 0.447 269 T N -0.444 114.119 114.554 0.014 0.000 2.746 269 T HA -0.234 4.123 4.350 0.011 0.000 0.267 269 T C 1.933 176.624 174.700 -0.014 0.000 1.039 269 T CA 1.832 63.934 62.100 0.003 0.000 1.142 269 T CB -0.245 68.622 68.868 -0.002 0.000 0.866 269 T HN 0.502 nan 8.240 nan 0.000 0.444 270 E N 1.365 121.560 120.200 -0.008 0.000 2.118 270 E HA -0.146 4.210 4.350 0.011 0.000 0.195 270 E C 2.292 178.905 176.600 0.020 0.000 0.992 270 E CA 1.439 57.827 56.400 -0.020 0.000 0.804 270 E CB -0.202 29.511 29.700 0.022 0.000 0.741 270 E HN 0.548 nan 8.360 nan 0.000 0.458 271 Q N -0.333 119.506 119.800 0.066 0.000 2.079 271 Q HA -0.060 4.286 4.340 0.011 0.000 0.200 271 Q C 2.364 178.384 176.000 0.032 0.000 0.974 271 Q CA 1.210 57.066 55.803 0.089 0.000 0.840 271 Q CB -0.135 28.607 28.738 0.007 0.000 0.898 271 Q HN 0.350 nan 8.270 nan 0.000 0.430 272 L N 0.891 122.112 121.223 -0.003 0.000 2.353 272 L HA -0.165 4.182 4.340 0.011 0.000 0.220 272 L C 2.434 179.251 176.870 -0.088 0.000 1.133 272 L CA 0.928 55.743 54.840 -0.041 0.000 0.798 272 L CB -0.261 41.801 42.059 0.005 0.000 0.922 272 L HN 0.188 nan 8.230 nan 0.000 0.445 273 K N -0.999 119.345 120.400 -0.094 0.000 2.186 273 K HA -0.116 4.211 4.320 0.011 0.000 0.202 273 K C 2.095 178.596 176.600 -0.165 0.000 1.052 273 K CA 0.599 56.798 56.287 -0.146 0.000 0.965 273 K CB 0.112 32.493 32.500 -0.198 0.000 0.746 273 K HN 0.311 nan 8.250 nan 0.000 0.457 274 H N -0.269 118.755 119.070 -0.077 0.000 2.457 274 H HA -0.062 4.501 4.556 0.010 0.000 0.294 274 H C 2.125 177.407 175.328 -0.077 0.000 1.064 274 H CA 1.195 57.205 56.048 -0.064 0.000 1.330 274 H CB -0.029 29.687 29.762 -0.077 0.000 1.395 274 H HN 0.314 nan 8.280 nan 0.000 0.541 275 C N -0.176 119.079 119.300 -0.075 0.000 2.466 275 C HA -0.034 4.432 4.460 0.011 0.000 0.278 275 C C 3.005 177.756 174.990 -0.398 0.000 1.288 275 C CA 0.769 59.553 59.018 -0.390 0.000 1.722 275 C CB -0.628 26.573 27.740 -0.898 0.000 2.017 275 C HN 0.490 nan 8.230 nan 0.000 0.488 276 S N 0.699 116.245 115.700 -0.256 0.000 2.383 276 S HA -0.153 4.323 4.470 0.011 0.000 0.229 276 S C 1.788 176.373 174.600 -0.024 0.000 1.030 276 S CA 1.267 59.391 58.200 -0.127 0.000 1.002 276 S CB -0.292 62.860 63.200 -0.079 0.000 0.829 276 S HN 0.602 nan 8.310 nan 0.000 0.467 277 E N 0.880 121.081 120.200 0.002 0.000 2.208 277 E HA 0.052 4.408 4.350 0.011 0.000 0.193 277 E C 1.913 178.592 176.600 0.132 0.000 0.988 277 E CA 0.470 56.911 56.400 0.069 0.000 0.828 277 E CB -0.244 29.506 29.700 0.083 0.000 0.763 277 E HN 0.524 nan 8.360 nan 0.000 0.478 278 I N 0.413 121.080 120.570 0.161 0.000 2.233 278 I HA -0.226 3.951 4.170 0.011 0.000 0.243 278 I C 2.324 178.602 176.117 0.267 0.000 1.093 278 I CA 0.370 61.821 61.300 0.252 0.000 1.380 278 I CB -0.136 38.112 38.000 0.414 0.000 1.067 278 I HN 0.102 nan 8.210 nan 0.000 0.413 279 L N 1.436 122.830 121.223 0.284 0.000 2.012 279 L HA -0.252 4.095 4.340 0.011 0.000 0.210 279 L C 2.414 179.386 176.870 0.170 0.000 1.073 279 L CA 1.974 56.986 54.840 0.286 0.000 0.748 279 L CB -0.841 41.366 42.059 0.246 0.000 0.891 279 L HN 0.111 nan 8.230 nan 0.000 0.431 280 K N -0.827 119.646 120.400 0.122 0.000 2.103 280 K HA -0.267 4.060 4.320 0.011 0.000 0.207 280 K C 2.089 178.761 176.600 0.119 0.000 1.048 280 K CA 1.628 57.972 56.287 0.095 0.000 0.930 280 K CB -0.086 32.457 32.500 0.073 0.000 0.716 280 K HN 0.410 nan 8.250 nan 0.000 0.444 281 E N 0.708 120.987 120.200 0.131 0.000 2.072 281 E HA -0.131 4.226 4.350 0.011 0.000 0.191 281 E C 1.779 178.494 176.600 0.192 0.000 0.985 281 E CA 1.592 58.075 56.400 0.138 0.000 0.801 281 E CB -0.094 29.612 29.700 0.012 0.000 0.750 281 E HN 0.325 nan 8.360 nan 0.000 0.452 282 M N -0.312 119.369 119.600 0.135 0.000 2.460 282 M HA -0.047 4.440 4.480 0.011 0.000 0.263 282 M C 1.279 177.731 176.300 0.253 0.000 1.071 282 M CA 0.905 56.290 55.300 0.142 0.000 1.096 282 M CB 0.054 32.745 32.600 0.151 0.000 1.408 282 M HN 0.139 nan 8.290 nan 0.000 0.463 283 L N -0.547 120.799 121.223 0.205 0.000 2.640 283 L HA 0.291 4.638 4.340 0.011 0.000 0.230 283 L C 0.951 177.898 176.870 0.129 0.000 1.123 283 L CA -0.760 54.160 54.840 0.134 0.000 0.900 283 L CB -0.156 41.908 42.059 0.008 0.000 1.146 283 L HN 0.051 nan 8.230 nan 0.000 0.484 284 A N 0.234 123.170 122.820 0.193 0.000 2.462 284 A HA 0.047 4.373 4.320 0.011 0.000 0.243 284 A C 1.439 179.062 177.584 0.065 0.000 1.076 284 A CA -0.095 52.009 52.037 0.112 0.000 0.773 284 A CB 0.379 19.440 19.000 0.101 0.000 1.010 284 A HN 0.254 nan 8.150 nan 0.000 0.493 285 K N 1.306 121.722 120.400 0.026 0.000 2.189 285 K HA -0.247 4.080 4.320 0.011 0.000 0.207 285 K C 1.933 178.503 176.600 -0.050 0.000 1.046 285 K CA 2.224 58.521 56.287 0.015 0.000 0.928 285 K CB -0.098 32.404 32.500 0.005 0.000 0.720 285 K HN 0.778 nan 8.250 nan 0.000 0.458 286 K N -0.131 120.175 120.400 -0.157 0.000 2.113 286 K HA -0.190 4.137 4.320 0.011 0.000 0.208 286 K C 1.304 177.661 176.600 -0.405 0.000 1.047 286 K CA 1.648 57.755 56.287 -0.299 0.000 0.928 286 K CB -0.048 32.186 32.500 -0.444 0.000 0.716 286 K HN 0.394 nan 8.250 nan 0.000 0.446 287 H N 0.202 119.211 119.070 -0.102 0.000 2.539 287 H HA 0.061 4.625 4.556 0.015 0.000 0.269 287 H C 1.912 176.900 175.328 -0.567 0.000 0.980 287 H CA 0.187 55.948 56.048 -0.479 0.000 1.152 287 H CB 0.103 29.740 29.762 -0.208 0.000 1.407 287 H HN 0.178 nan 8.280 nan 0.000 0.564 288 L N 1.153 122.318 121.223 -0.097 0.000 2.030 288 L HA -0.219 4.128 4.340 0.011 0.000 0.222 288 L C -0.390 176.515 176.870 0.058 0.000 1.082 288 L CA 1.912 56.781 54.840 0.048 0.000 0.785 288 L CB -1.418 40.697 42.059 0.093 0.000 0.895 288 L HN 0.263 nan 8.230 nan 0.000 0.439 289 P HA -0.207 nan 4.420 nan 0.000 0.218 289 P C 0.475 177.923 177.300 0.247 0.000 1.146 289 P CA 1.704 64.901 63.100 0.162 0.000 0.820 289 P CB -0.081 31.712 31.700 0.154 0.000 0.778 290 Y N -5.018 115.406 120.300 0.207 0.000 2.527 290 Y HA 0.739 5.294 4.550 0.008 0.000 0.247 290 Y C 1.769 177.751 175.900 0.137 0.000 1.138 290 Y CA -0.070 58.111 58.100 0.136 0.000 1.228 290 Y CB -0.698 37.852 38.460 0.149 0.000 1.252 290 Y HN -0.195 nan 8.280 nan 0.000 0.531 291 A N 1.687 124.522 122.820 0.026 0.000 2.063 291 A HA 0.063 4.389 4.320 0.011 0.000 0.211 291 A C 1.757 179.120 177.584 -0.368 0.000 1.177 291 A CA 0.393 52.493 52.037 0.104 0.000 0.759 291 A CB -1.149 17.963 19.000 0.188 0.000 0.857 291 A HN 0.730 nan 8.150 nan 0.000 0.468 292 W N 0.999 121.889 121.300 -0.684 0.000 2.331 292 W HA -0.099 4.566 4.660 0.009 0.000 0.291 292 W C -1.735 174.374 176.519 -0.684 0.000 1.214 292 W CA 1.538 58.190 57.345 -1.154 0.000 1.228 292 W CB -2.174 26.963 29.460 -0.537 0.000 1.135 292 W HN 0.261 nan 8.180 nan 0.000 0.537 293 P HA -0.097 nan 4.420 nan 0.000 0.230 293 P C 0.662 177.339 177.300 -1.038 0.000 1.158 293 P CA 1.455 63.717 63.100 -1.396 0.000 0.769 293 P CB -0.603 30.088 31.700 -1.682 0.000 0.807 294 F N -4.488 115.261 119.950 -0.335 0.000 2.653 294 F HA 0.190 4.723 4.527 0.010 0.000 0.304 294 F C 1.519 177.360 175.800 0.068 0.000 1.092 294 F CA -0.206 57.706 58.000 -0.148 0.000 1.279 294 F CB -0.415 38.497 39.000 -0.148 0.000 1.044 294 F HN -0.134 nan 8.300 nan 0.000 0.564 295 Y N 0.201 120.551 120.300 0.085 0.000 2.263 295 Y HA 0.010 4.565 4.550 0.009 0.000 0.292 295 Y C 1.083 177.013 175.900 0.050 0.000 1.130 295 Y CA 0.326 58.481 58.100 0.093 0.000 1.179 295 Y CB -0.551 37.987 38.460 0.129 0.000 0.998 295 Y HN -0.020 nan 8.280 nan 0.000 0.532 296 N N -0.832 117.975 118.700 0.179 0.000 2.381 296 N HA 0.292 5.039 4.740 0.011 0.000 0.294 296 N C -2.850 172.665 175.510 0.007 0.000 1.216 296 N CA -1.722 51.378 53.050 0.084 0.000 0.803 296 N CB 1.588 40.123 38.487 0.079 0.000 1.372 296 N HN -0.248 nan 8.380 nan 0.000 0.500 297 P HA 0.048 nan 4.420 nan 0.000 0.269 297 P C -0.257 176.976 177.300 -0.112 0.000 1.209 297 P CA -0.164 62.918 63.100 -0.029 0.000 0.776 297 P CB 0.611 32.318 31.700 0.011 0.000 0.876 298 V N 3.094 122.875 119.914 -0.222 0.000 2.493 298 V HA -0.059 4.068 4.120 0.011 0.000 0.292 298 V C 0.934 176.815 176.094 -0.355 0.000 1.016 298 V CA 0.701 62.739 62.300 -0.437 0.000 1.097 298 V CB -0.176 31.087 31.823 -0.933 0.000 0.947 298 V HN 0.538 nan 8.190 nan 0.000 0.479 299 D N 4.802 125.049 120.400 -0.256 0.000 2.558 299 D HA 0.336 4.983 4.640 0.011 0.000 0.221 299 D C 1.124 177.300 176.300 -0.207 0.000 1.143 299 D CA 0.324 54.235 54.000 -0.148 0.000 1.010 299 D CB 0.983 41.737 40.800 -0.076 0.000 1.068 299 D HN 0.605 nan 8.370 nan 0.000 0.511 300 A N 3.063 125.696 122.820 -0.312 0.000 1.917 300 A HA -0.248 4.079 4.320 0.011 0.000 0.219 300 A C 1.958 179.470 177.584 -0.120 0.000 1.182 300 A CA 1.659 53.480 52.037 -0.360 0.000 0.633 300 A CB -0.325 18.323 19.000 -0.587 0.000 0.819 300 A HN 0.595 nan 8.150 nan 0.000 0.448 301 D N -0.031 120.366 120.400 -0.004 0.000 2.087 301 D HA -0.131 4.516 4.640 0.011 0.000 0.192 301 D C 2.121 178.426 176.300 0.009 0.000 0.993 301 D CA 1.781 55.804 54.000 0.039 0.000 0.828 301 D CB -0.206 40.634 40.800 0.067 0.000 0.968 301 D HN 0.341 nan 8.370 nan 0.000 0.448 302 A N 0.392 123.206 122.820 -0.010 0.000 2.015 302 A HA -0.041 4.286 4.320 0.011 0.000 0.219 302 A C 2.476 180.049 177.584 -0.019 0.000 1.163 302 A CA 0.679 52.710 52.037 -0.010 0.000 0.646 302 A CB -0.468 18.524 19.000 -0.013 0.000 0.806 302 A HN 0.372 nan 8.150 nan 0.000 0.448 303 L N -1.435 119.757 121.223 -0.053 0.000 2.567 303 L HA 0.207 4.554 4.340 0.011 0.000 0.225 303 L C 1.605 178.459 176.870 -0.026 0.000 1.119 303 L CA 0.478 55.287 54.840 -0.053 0.000 0.871 303 L CB -0.147 41.844 42.059 -0.114 0.000 1.036 303 L HN 0.535 nan 8.230 nan 0.000 0.459 304 G N 1.056 109.850 108.800 -0.010 0.000 2.176 304 G HA2 -0.285 3.682 3.960 0.011 0.000 0.252 304 G HA3 -0.285 3.682 3.960 0.011 0.000 0.252 304 G C 0.247 175.149 174.900 0.005 0.000 1.024 304 G CA -0.146 44.978 45.100 0.040 0.000 0.755 304 G HN 0.287 nan 8.290 nan 0.000 0.507 305 L N 2.148 123.327 121.223 -0.073 0.000 2.423 305 L HA 0.236 4.583 4.340 0.011 0.000 0.249 305 L C 2.040 178.833 176.870 -0.129 0.000 1.276 305 L CA -0.369 54.396 54.840 -0.126 0.000 1.199 305 L CB -0.455 41.495 42.059 -0.181 0.000 1.407 305 L HN 0.527 nan 8.230 nan 0.000 0.410 306 H N 0.767 119.870 119.070 0.056 0.000 2.560 306 H HA -0.094 4.469 4.556 0.011 0.000 0.283 306 H C 0.843 176.220 175.328 0.082 0.000 1.028 306 H CA 1.136 57.222 56.048 0.063 0.000 1.221 306 H CB -0.013 29.785 29.762 0.060 0.000 1.363 306 H HN 0.666 nan 8.280 nan 0.000 0.594 307 N N -0.227 118.459 118.700 -0.023 0.000 2.205 307 N HA -0.128 4.618 4.740 0.011 0.000 0.201 307 N C 1.452 177.006 175.510 0.073 0.000 1.128 307 N CA -0.387 52.720 53.050 0.094 0.000 0.867 307 N CB -0.837 37.703 38.487 0.090 0.000 0.996 307 N HN 0.265 nan 8.380 nan 0.000 0.503 308 Y N 1.886 122.067 120.300 -0.198 0.000 2.014 308 Y HA -0.272 4.284 4.550 0.011 0.000 0.272 308 Y C 1.374 177.074 175.900 -0.334 0.000 1.164 308 Y CA 2.053 59.849 58.100 -0.508 0.000 1.114 308 Y CB -0.717 37.175 38.460 -0.946 0.000 0.961 308 Y HN 0.025 nan 8.280 nan 0.000 0.489 309 Y N 0.016 120.307 120.300 -0.015 0.000 2.651 309 Y HA -0.194 4.362 4.550 0.011 0.000 0.296 309 Y C 1.997 177.855 175.900 -0.070 0.000 1.150 309 Y CA 0.621 58.685 58.100 -0.059 0.000 1.348 309 Y CB -0.143 38.337 38.460 0.034 0.000 0.983 309 Y HN 0.272 nan 8.280 nan 0.000 0.555 310 D N -0.860 119.575 120.400 0.058 0.000 2.240 310 D HA -0.063 4.584 4.640 0.011 0.000 0.206 310 D C 2.072 178.370 176.300 -0.002 0.000 0.963 310 D CA 0.896 54.924 54.000 0.048 0.000 0.863 310 D CB 0.150 40.992 40.800 0.070 0.000 0.973 310 D HN 0.222 nan 8.370 nan 0.000 0.501 311 V N 0.773 120.660 119.914 -0.046 0.000 2.500 311 V HA -0.016 4.110 4.120 0.011 0.000 0.243 311 V C 1.090 177.106 176.094 -0.130 0.000 1.039 311 V CA 0.623 62.892 62.300 -0.051 0.000 1.053 311 V CB 0.547 32.394 31.823 0.040 0.000 0.695 311 V HN -0.093 nan 8.190 nan 0.000 0.463 312 V N 2.175 121.905 119.914 -0.307 0.000 2.304 312 V HA 0.276 4.403 4.120 0.011 0.000 0.269 312 V C 0.998 177.006 176.094 -0.142 0.000 1.036 312 V CA -0.466 61.637 62.300 -0.327 0.000 0.840 312 V CB 1.112 32.471 31.823 -0.773 0.000 1.036 312 V HN 0.316 nan 8.190 nan 0.000 0.466 313 K N 2.222 122.584 120.400 -0.064 0.000 2.296 313 K HA 0.130 4.457 4.320 0.011 0.000 0.200 313 K C 0.373 176.973 176.600 0.001 0.000 1.048 313 K CA 0.569 56.848 56.287 -0.014 0.000 0.966 313 K CB 0.089 32.581 32.500 -0.013 0.000 0.754 313 K HN 0.483 nan 8.250 nan 0.000 0.466 314 N N 1.391 120.085 118.700 -0.009 0.000 2.762 314 N HA 0.242 4.989 4.740 0.011 0.000 0.252 314 N C -2.850 172.669 175.510 0.016 0.000 1.269 314 N CA -1.318 51.735 53.050 0.004 0.000 0.799 314 N CB 1.696 40.178 38.487 -0.008 0.000 1.173 314 N HN -0.088 nan 8.380 nan 0.000 0.516 315 P HA 0.153 nan 4.420 nan 0.000 0.268 315 P C -0.229 177.101 177.300 0.050 0.000 1.208 315 P CA -0.074 63.097 63.100 0.119 0.000 0.777 315 P CB 0.583 32.433 31.700 0.251 0.000 0.875 316 M N 2.270 121.885 119.600 0.025 0.000 2.426 316 M HA 0.356 4.843 4.480 0.011 0.000 0.289 316 M C -2.237 174.038 176.300 -0.042 0.000 1.168 316 M CA -0.465 54.820 55.300 -0.024 0.000 0.933 316 M CB 1.764 34.317 32.600 -0.078 0.000 1.750 316 M HN 0.463 nan 8.290 nan 0.000 0.494 317 D N 3.116 123.497 120.400 -0.032 0.000 2.626 317 D HA 0.333 4.980 4.640 0.011 0.000 0.278 317 D C -0.123 176.176 176.300 -0.002 0.000 1.211 317 D CA -0.567 53.428 54.000 -0.007 0.000 0.903 317 D CB 0.873 41.691 40.800 0.030 0.000 1.408 317 D HN 0.686 nan 8.370 nan 0.000 0.454 318 L N 0.325 121.579 121.223 0.051 0.000 2.141 318 L HA 0.017 4.363 4.340 0.011 0.000 0.209 318 L C 2.563 179.481 176.870 0.080 0.000 1.094 318 L CA 1.802 56.682 54.840 0.068 0.000 0.763 318 L CB -0.518 41.640 42.059 0.165 0.000 0.908 318 L HN 0.696 nan 8.230 nan 0.000 0.437 319 G N -0.663 108.189 108.800 0.086 0.000 2.418 319 G HA2 -0.220 3.746 3.960 0.011 0.000 0.217 319 G HA3 -0.220 3.746 3.960 0.011 0.000 0.217 319 G C 1.589 176.520 174.900 0.052 0.000 1.158 319 G CA 1.266 46.403 45.100 0.061 0.000 0.771 319 G HN 0.274 nan 8.290 nan 0.000 0.545 320 T N 1.204 115.788 114.554 0.050 0.000 2.857 320 T HA 0.048 4.404 4.350 0.011 0.000 0.266 320 T C 2.389 177.137 174.700 0.080 0.000 1.048 320 T CA 0.611 62.738 62.100 0.046 0.000 1.139 320 T CB -0.082 68.805 68.868 0.032 0.000 0.874 320 T HN 0.227 nan 8.240 nan 0.000 0.455 321 I N 1.107 121.740 120.570 0.106 0.000 2.226 321 I HA -0.179 3.998 4.170 0.011 0.000 0.245 321 I C 2.635 178.905 176.117 0.255 0.000 1.100 321 I CA 1.281 62.712 61.300 0.219 0.000 1.374 321 I CB -0.347 37.735 38.000 0.137 0.000 1.057 321 I HN 0.213 nan 8.210 nan 0.000 0.413 322 K N 1.320 121.816 120.400 0.160 0.000 2.057 322 K HA -0.161 4.166 4.320 0.011 0.000 0.207 322 K C 2.124 178.784 176.600 0.100 0.000 1.049 322 K CA 1.671 58.037 56.287 0.131 0.000 0.931 322 K CB -0.378 32.166 32.500 0.073 0.000 0.714 322 K HN 0.350 nan 8.250 nan 0.000 0.440 323 G N 1.449 110.290 108.800 0.069 0.000 2.459 323 G HA2 -0.269 3.698 3.960 0.011 0.000 0.217 323 G HA3 -0.269 3.698 3.960 0.011 0.000 0.217 323 G C 1.301 176.209 174.900 0.014 0.000 1.183 323 G CA 1.019 46.138 45.100 0.032 0.000 0.776 323 G HN 0.313 nan 8.290 nan 0.000 0.552 324 K N -0.632 119.769 120.400 0.001 0.000 2.032 324 K HA -0.104 4.223 4.320 0.011 0.000 0.209 324 K C 2.452 178.996 176.600 -0.093 0.000 1.048 324 K CA 1.576 57.779 56.287 -0.139 0.000 0.927 324 K CB -0.296 31.998 32.500 -0.343 0.000 0.712 324 K HN 0.292 nan 8.250 nan 0.000 0.441 325 M N 2.090 121.781 119.600 0.152 0.000 2.088 325 M HA -0.229 4.258 4.480 0.011 0.000 0.256 325 M C 1.213 177.566 176.300 0.087 0.000 1.071 325 M CA 1.871 57.313 55.300 0.237 0.000 1.097 325 M CB -0.356 32.398 32.600 0.257 0.000 1.315 325 M HN 0.052 nan 8.290 nan 0.000 0.406 326 D N -0.002 120.431 120.400 0.055 0.000 2.123 326 D HA -0.128 4.519 4.640 0.011 0.000 0.196 326 D C 0.626 176.929 176.300 0.004 0.000 0.992 326 D CA 1.176 55.191 54.000 0.024 0.000 0.833 326 D CB -0.588 40.223 40.800 0.018 0.000 0.954 326 D HN 0.433 nan 8.370 nan 0.000 0.455 327 N N 1.368 120.060 118.700 -0.015 0.000 2.575 327 N HA 0.046 4.792 4.740 0.011 0.000 0.275 327 N C -0.567 174.919 175.510 -0.041 0.000 1.202 327 N CA -0.010 53.024 53.050 -0.027 0.000 0.945 327 N CB 0.430 38.897 38.487 -0.033 0.000 1.247 327 N HN -0.007 nan 8.380 nan 0.000 0.510 328 Q N -0.126 119.660 119.800 -0.023 0.000 2.402 328 Q HA -0.227 4.119 4.340 0.011 0.000 0.356 328 Q C 0.241 176.209 176.000 -0.054 0.000 1.344 328 Q CA 0.725 56.520 55.803 -0.014 0.000 1.062 328 Q CB -1.554 27.185 28.738 0.001 0.000 1.268 328 Q HN 0.532 nan 8.270 nan 0.000 0.383 329 E N -1.001 119.104 120.200 -0.158 0.000 2.472 329 E HA 0.003 4.360 4.350 0.011 0.000 0.196 329 E C -0.479 175.966 176.600 -0.258 0.000 1.033 329 E CA 0.110 56.363 56.400 -0.245 0.000 0.886 329 E CB 0.402 29.882 29.700 -0.365 0.000 0.944 329 E HN 0.510 nan 8.360 nan 0.000 0.492 330 Y N 1.684 122.026 120.300 0.070 0.000 2.335 330 Y HA 0.110 4.667 4.550 0.011 0.000 0.339 330 Y C 1.465 177.414 175.900 0.082 0.000 0.987 330 Y CA -0.743 57.416 58.100 0.098 0.000 1.140 330 Y CB 1.013 39.560 38.460 0.146 0.000 1.173 330 Y HN -0.085 nan 8.280 nan 0.000 0.486 331 K N 0.532 121.071 120.400 0.231 0.000 2.288 331 K HA -0.001 4.326 4.320 0.011 0.000 0.201 331 K C -0.785 175.910 176.600 0.158 0.000 1.048 331 K CA 1.283 57.663 56.287 0.155 0.000 0.956 331 K CB 0.025 32.599 32.500 0.123 0.000 0.746 331 K HN 0.772 nan 8.250 nan 0.000 0.461 332 D N -2.791 117.733 120.400 0.206 0.000 2.725 332 D HA 0.262 4.909 4.640 0.011 0.000 0.292 332 D C 0.251 176.677 176.300 0.210 0.000 1.288 332 D CA -0.277 53.826 54.000 0.172 0.000 0.784 332 D CB 0.626 41.520 40.800 0.157 0.000 1.308 332 D HN -0.104 nan 8.370 nan 0.000 0.429 333 A N -0.561 122.358 122.820 0.165 0.000 1.917 333 A HA -0.190 4.136 4.320 0.011 0.000 0.219 333 A C 1.630 179.470 177.584 0.427 0.000 1.182 333 A CA 1.490 53.680 52.037 0.255 0.000 0.633 333 A CB -1.176 17.878 19.000 0.089 0.000 0.819 333 A HN 0.575 nan 8.150 nan 0.000 0.448 334 Y N -0.356 120.146 120.300 0.336 0.000 2.439 334 Y HA -0.042 4.514 4.550 0.011 0.000 0.292 334 Y C 2.310 178.297 175.900 0.144 0.000 1.130 334 Y CA 0.975 59.234 58.100 0.266 0.000 1.254 334 Y CB -0.346 38.240 38.460 0.209 0.000 1.000 334 Y HN 0.547 nan 8.280 nan 0.000 0.554 335 E N -0.945 119.447 120.200 0.320 0.000 2.158 335 E HA -0.176 4.180 4.350 0.011 0.000 0.191 335 E C 1.891 178.545 176.600 0.090 0.000 0.982 335 E CA 0.571 57.119 56.400 0.246 0.000 0.823 335 E CB -0.239 29.660 29.700 0.333 0.000 0.766 335 E HN 0.375 nan 8.360 nan 0.000 0.468 336 F N 1.130 120.943 119.950 -0.228 0.000 2.113 336 F HA -0.046 4.487 4.527 0.010 0.000 0.297 336 F C 2.001 177.597 175.800 -0.340 0.000 1.103 336 F CA 1.525 59.138 58.000 -0.645 0.000 1.248 336 F CB -0.649 38.107 39.000 -0.407 0.000 0.999 336 F HN 0.017 nan 8.300 nan 0.000 0.475 337 A N 0.769 123.435 122.820 -0.257 0.000 1.940 337 A HA -0.117 4.210 4.320 0.011 0.000 0.219 337 A C 2.440 179.789 177.584 -0.392 0.000 1.176 337 A CA 2.031 53.803 52.037 -0.440 0.000 0.631 337 A CB -1.641 17.158 19.000 -0.334 0.000 0.814 337 A HN 0.575 nan 8.150 nan 0.000 0.446 338 A N -0.340 122.363 122.820 -0.194 0.000 1.902 338 A HA -0.188 4.138 4.320 0.011 0.000 0.217 338 A C 1.856 179.317 177.584 -0.204 0.000 1.181 338 A CA 1.997 53.950 52.037 -0.140 0.000 0.623 338 A CB -0.561 18.422 19.000 -0.028 0.000 0.818 338 A HN 0.441 nan 8.150 nan 0.000 0.443 339 D N -0.565 119.690 120.400 -0.241 0.000 2.144 339 D HA -0.066 4.581 4.640 0.011 0.000 0.200 339 D C 2.081 178.122 176.300 -0.432 0.000 0.978 339 D CA 1.183 55.049 54.000 -0.224 0.000 0.833 339 D CB -0.205 40.559 40.800 -0.060 0.000 0.961 339 D HN 0.178 nan 8.370 nan 0.000 0.470 340 V N 0.860 120.343 119.914 -0.718 0.000 2.295 340 V HA -0.216 3.911 4.120 0.011 0.000 0.246 340 V C 2.379 178.007 176.094 -0.778 0.000 1.049 340 V CA 1.602 63.324 62.300 -0.964 0.000 1.024 340 V CB -0.335 30.537 31.823 -1.586 0.000 0.648 340 V HN 0.158 nan 8.190 nan 0.000 0.447 341 R N -0.581 119.617 120.500 -0.503 0.000 2.148 341 R HA -0.070 4.276 4.340 0.011 0.000 0.223 341 R C 2.198 178.396 176.300 -0.169 0.000 1.088 341 R CA 1.070 57.058 56.100 -0.187 0.000 0.985 341 R CB -0.438 29.800 30.300 -0.103 0.000 0.880 341 R HN 0.400 nan 8.270 nan 0.000 0.451 342 L N 1.109 122.200 121.223 -0.219 0.000 2.017 342 L HA -0.148 4.199 4.340 0.011 0.000 0.208 342 L C 2.317 179.063 176.870 -0.207 0.000 1.073 342 L CA 1.655 56.401 54.840 -0.157 0.000 0.745 342 L CB -0.425 41.557 42.059 -0.128 0.000 0.894 342 L HN 0.135 nan 8.230 nan 0.000 0.432 343 M N -1.478 117.918 119.600 -0.341 0.000 2.082 343 M HA -0.298 4.188 4.480 0.011 0.000 0.258 343 M C 2.095 178.136 176.300 -0.432 0.000 1.069 343 M CA 2.238 57.295 55.300 -0.404 0.000 1.102 343 M CB -0.263 31.960 32.600 -0.629 0.000 1.336 343 M HN 0.272 nan 8.290 nan 0.000 0.404 344 F N 0.222 119.940 119.950 -0.386 0.000 2.146 344 F HA -0.098 4.435 4.527 0.011 0.000 0.298 344 F C 2.356 177.691 175.800 -0.773 0.000 1.096 344 F CA 1.384 59.003 58.000 -0.635 0.000 1.275 344 F CB -0.883 37.798 39.000 -0.532 0.000 1.008 344 F HN 0.152 nan 8.300 nan 0.000 0.480 345 M N -0.126 119.376 119.600 -0.164 0.000 2.149 345 M HA -0.238 4.249 4.480 0.011 0.000 0.261 345 M C 1.887 178.158 176.300 -0.048 0.000 1.064 345 M CA 1.367 56.655 55.300 -0.020 0.000 1.102 345 M CB -0.483 32.140 32.600 0.038 0.000 1.369 345 M HN 0.084 nan 8.290 nan 0.000 0.408 346 N N -0.015 118.635 118.700 -0.084 0.000 2.120 346 N HA -0.167 4.579 4.740 0.011 0.000 0.188 346 N C 1.799 177.322 175.510 0.022 0.000 1.024 346 N CA 1.330 54.359 53.050 -0.034 0.000 0.852 346 N CB -0.844 37.627 38.487 -0.027 0.000 1.003 346 N HN 0.440 nan 8.380 nan 0.000 0.424 347 C N 0.580 119.854 119.300 -0.043 0.000 2.453 347 C HA -0.096 4.370 4.460 0.011 0.000 0.277 347 C C 2.387 177.422 174.990 0.075 0.000 1.262 347 C CA 0.414 59.443 59.018 0.019 0.000 1.718 347 C CB -1.326 26.426 27.740 0.020 0.000 2.031 347 C HN 0.383 nan 8.230 nan 0.000 0.480 348 Y N 1.451 121.821 120.300 0.116 0.000 2.224 348 Y HA -0.084 4.472 4.550 0.010 0.000 0.289 348 Y C 2.519 178.446 175.900 0.046 0.000 1.146 348 Y CA 1.732 59.873 58.100 0.068 0.000 1.182 348 Y CB -1.038 37.450 38.460 0.045 0.000 0.983 348 Y HN 0.439 nan 8.280 nan 0.000 0.524 349 K N -0.854 119.656 120.400 0.183 0.000 2.025 349 K HA -0.225 4.102 4.320 0.011 0.000 0.207 349 K C 2.134 178.779 176.600 0.075 0.000 1.049 349 K CA 1.354 57.703 56.287 0.103 0.000 0.933 349 K CB -0.516 32.020 32.500 0.062 0.000 0.714 349 K HN 0.271 nan 8.250 nan 0.000 0.438 350 Y N 1.650 121.944 120.300 -0.011 0.000 2.184 350 Y HA 0.004 4.561 4.550 0.011 0.000 0.290 350 Y C 0.423 176.328 175.900 0.008 0.000 1.129 350 Y CA 0.952 59.039 58.100 -0.022 0.000 1.144 350 Y CB 0.133 38.593 38.460 -0.000 0.000 0.995 350 Y HN 0.050 nan 8.280 nan 0.000 0.513 351 N N 2.403 121.131 118.700 0.047 0.000 2.515 351 N HA 0.170 4.916 4.740 0.011 0.000 0.279 351 N C -2.596 172.920 175.510 0.010 0.000 1.164 351 N CA -1.301 51.735 53.050 -0.023 0.000 0.982 351 N CB 0.382 38.855 38.487 -0.023 0.000 1.170 351 N HN 0.104 nan 8.380 nan 0.000 0.474 352 P HA 0.146 nan 4.420 nan 0.000 0.272 352 P C -2.016 175.335 177.300 0.085 0.000 1.223 352 P CA -0.995 62.127 63.100 0.036 0.000 0.784 352 P CB 0.313 32.032 31.700 0.031 0.000 0.923 353 P HA -0.214 nan 4.420 nan 0.000 0.217 353 P C 0.886 178.221 177.300 0.058 0.000 1.151 353 P CA 1.804 64.930 63.100 0.044 0.000 0.849 353 P CB -0.231 31.473 31.700 0.007 0.000 0.787 354 D N -3.086 117.344 120.400 0.050 0.000 2.328 354 D HA -0.102 4.545 4.640 0.011 0.000 0.226 354 D C 0.551 176.885 176.300 0.055 0.000 1.066 354 D CA 0.011 54.033 54.000 0.037 0.000 0.861 354 D CB -1.237 39.566 40.800 0.005 0.000 0.912 354 D HN 0.209 nan 8.370 nan 0.000 0.521 355 H N 1.509 120.595 119.070 0.027 0.000 2.764 355 H HA 0.027 4.590 4.556 0.011 0.000 0.341 355 H C 1.102 176.457 175.328 0.045 0.000 1.072 355 H CA 0.476 56.544 56.048 0.034 0.000 1.444 355 H CB 1.297 31.084 29.762 0.042 0.000 1.458 355 H HN 0.227 nan 8.280 nan 0.000 0.572 356 E N 3.373 123.685 120.200 0.187 0.000 2.160 356 E HA -0.145 4.212 4.350 0.011 0.000 0.195 356 E C 1.654 178.408 176.600 0.256 0.000 0.991 356 E CA 1.059 57.570 56.400 0.185 0.000 0.810 356 E CB 0.171 29.933 29.700 0.102 0.000 0.742 356 E HN 0.425 nan 8.360 nan 0.000 0.466 357 V N 0.110 120.263 119.914 0.398 0.000 2.515 357 V HA -0.173 3.954 4.120 0.011 0.000 0.250 357 V C 2.150 178.365 176.094 0.202 0.000 1.058 357 V CA 1.297 63.671 62.300 0.122 0.000 1.064 357 V CB 0.125 31.828 31.823 -0.200 0.000 0.675 357 V HN 0.244 nan 8.190 nan 0.000 0.461 358 V N 0.351 120.401 119.914 0.227 0.000 2.358 358 V HA -0.174 3.953 4.120 0.011 0.000 0.246 358 V C 2.772 179.011 176.094 0.242 0.000 1.047 358 V CA 1.962 64.433 62.300 0.285 0.000 1.035 358 V CB -1.053 30.921 31.823 0.251 0.000 0.658 358 V HN 0.629 nan 8.190 nan 0.000 0.452 359 A N -0.472 122.444 122.820 0.160 0.000 1.902 359 A HA -0.259 4.068 4.320 0.011 0.000 0.217 359 A C 2.232 179.867 177.584 0.085 0.000 1.181 359 A CA 2.291 54.380 52.037 0.087 0.000 0.623 359 A CB -0.497 18.541 19.000 0.063 0.000 0.818 359 A HN 0.501 nan 8.150 nan 0.000 0.443 360 M N -0.493 119.201 119.600 0.157 0.000 2.108 360 M HA -0.165 4.321 4.480 0.011 0.000 0.261 360 M C 2.536 178.963 176.300 0.211 0.000 1.066 360 M CA 1.522 56.949 55.300 0.211 0.000 1.107 360 M CB -0.460 32.314 32.600 0.289 0.000 1.356 360 M HN 0.474 nan 8.290 nan 0.000 0.406 361 A N 0.188 123.180 122.820 0.287 0.000 1.908 361 A HA -0.151 4.176 4.320 0.011 0.000 0.218 361 A C 2.201 179.718 177.584 -0.112 0.000 1.181 361 A CA 1.467 53.557 52.037 0.088 0.000 0.627 361 A CB -0.525 18.608 19.000 0.222 0.000 0.818 361 A HN 0.319 nan 8.150 nan 0.000 0.445 362 R N -0.569 119.954 120.500 0.039 0.000 2.115 362 R HA -0.052 4.295 4.340 0.011 0.000 0.230 362 R C 2.116 178.286 176.300 -0.217 0.000 1.111 362 R CA 1.670 57.708 56.100 -0.104 0.000 0.976 362 R CB -1.267 28.978 30.300 -0.092 0.000 0.870 362 R HN 0.600 nan 8.270 nan 0.000 0.445 363 T N 1.653 116.075 114.554 -0.220 0.000 2.777 363 T HA -0.107 4.250 4.350 0.011 0.000 0.266 363 T C 1.769 176.274 174.700 -0.325 0.000 1.040 363 T CA 0.796 62.682 62.100 -0.357 0.000 1.141 363 T CB -0.168 68.309 68.868 -0.651 0.000 0.868 363 T HN 0.062 nan 8.240 nan 0.000 0.444 364 L N 1.014 122.118 121.223 -0.197 0.000 2.156 364 L HA 0.084 4.431 4.340 0.011 0.000 0.208 364 L C 2.486 179.240 176.870 -0.194 0.000 1.095 364 L CA 1.581 56.408 54.840 -0.021 0.000 0.770 364 L CB -0.624 41.521 42.059 0.144 0.000 0.914 364 L HN 0.213 nan 8.230 nan 0.000 0.439 365 Q N -0.881 118.530 119.800 -0.648 0.000 2.079 365 Q HA -0.208 4.139 4.340 0.011 0.000 0.200 365 Q C 1.599 177.471 176.000 -0.213 0.000 0.974 365 Q CA 1.686 57.006 55.803 -0.805 0.000 0.840 365 Q CB 0.035 28.110 28.738 -1.105 0.000 0.898 365 Q HN 0.503 nan 8.270 nan 0.000 0.430 366 D N -0.293 119.994 120.400 -0.188 0.000 2.149 366 D HA -0.147 4.500 4.640 0.011 0.000 0.198 366 D C 1.890 178.184 176.300 -0.010 0.000 0.990 366 D CA 0.995 54.945 54.000 -0.084 0.000 0.839 366 D CB -0.014 40.730 40.800 -0.094 0.000 0.948 366 D HN 0.140 nan 8.370 nan 0.000 0.460 367 V N 0.803 120.706 119.914 -0.017 0.000 2.307 367 V HA -0.213 3.914 4.120 0.011 0.000 0.245 367 V C 2.157 178.291 176.094 0.066 0.000 1.045 367 V CA 1.296 63.605 62.300 0.014 0.000 1.024 367 V CB -0.584 31.145 31.823 -0.157 0.000 0.651 367 V HN 0.101 nan 8.190 nan 0.000 0.449 368 F N 1.468 121.400 119.950 -0.029 0.000 2.102 368 F HA -0.170 4.363 4.527 0.010 0.000 0.298 368 F C 2.473 178.366 175.800 0.154 0.000 1.105 368 F CA 1.952 59.989 58.000 0.062 0.000 1.239 368 F CB -0.291 38.761 39.000 0.086 0.000 0.991 368 F HN 0.130 nan 8.300 nan 0.000 0.474 369 E N 0.585 120.721 120.200 -0.107 0.000 2.077 369 E HA -0.214 4.143 4.350 0.011 0.000 0.193 369 E C 2.239 178.798 176.600 -0.069 0.000 0.989 369 E CA 1.329 57.643 56.400 -0.143 0.000 0.800 369 E CB -0.963 28.752 29.700 0.025 0.000 0.746 369 E HN 0.479 nan 8.360 nan 0.000 0.452 370 L N 0.815 122.047 121.223 0.016 0.000 2.017 370 L HA -0.184 4.162 4.340 0.011 0.000 0.208 370 L C 2.126 179.005 176.870 0.015 0.000 1.073 370 L CA 1.975 56.839 54.840 0.040 0.000 0.745 370 L CB -0.572 41.550 42.059 0.105 0.000 0.894 370 L HN 0.064 nan 8.230 nan 0.000 0.432 371 H N -1.879 117.148 119.070 -0.071 0.000 2.326 371 H HA -0.119 4.443 4.556 0.009 0.000 0.301 371 H C 1.791 177.060 175.328 -0.098 0.000 1.081 371 H CA 1.994 58.011 56.048 -0.052 0.000 1.334 371 H CB -0.583 29.191 29.762 0.019 0.000 1.385 371 H HN 0.380 nan 8.280 nan 0.000 0.504 372 F N 1.259 121.060 119.950 -0.249 0.000 2.126 372 F HA -0.222 4.311 4.527 0.010 0.000 0.299 372 F C 2.442 178.126 175.800 -0.193 0.000 1.096 372 F CA 1.218 59.033 58.000 -0.308 0.000 1.255 372 F CB -0.554 38.027 39.000 -0.700 0.000 0.997 372 F HN 0.158 nan 8.300 nan 0.000 0.479 373 A N -0.127 122.623 122.820 -0.117 0.000 1.933 373 A HA -0.171 4.155 4.320 0.011 0.000 0.218 373 A C 2.040 179.499 177.584 -0.208 0.000 1.175 373 A CA 1.419 53.370 52.037 -0.142 0.000 0.628 373 A CB -0.510 18.459 19.000 -0.052 0.000 0.814 373 A HN 0.244 nan 8.150 nan 0.000 0.444 374 K N 0.058 120.337 120.400 -0.200 0.000 2.525 374 K HA 0.179 4.506 4.320 0.011 0.000 0.192 374 K C 0.147 176.575 176.600 -0.287 0.000 1.029 374 K CA -0.027 56.133 56.287 -0.212 0.000 1.029 374 K CB -0.426 31.956 32.500 -0.198 0.000 0.814 374 K HN 0.558 nan 8.250 nan 0.000 0.503 375 I N 4.999 125.342 120.570 -0.377 0.000 2.769 375 I HA -0.052 4.125 4.170 0.011 0.000 0.285 375 I C -1.507 174.362 176.117 -0.413 0.000 1.173 375 I CA -1.097 59.906 61.300 -0.495 0.000 1.389 375 I CB -0.034 37.635 38.000 -0.552 0.000 1.404 375 I HN -0.112 nan 8.210 nan 0.000 0.544 376 P HA -0.050 nan 4.420 nan 0.000 0.170 376 P C -0.346 176.838 177.300 -0.194 0.000 0.837 376 P CA 0.923 63.870 63.100 -0.255 0.000 1.279 376 P CB -0.534 31.034 31.700 -0.220 0.000 1.424 377 D N 0.000 120.296 120.400 -0.173 0.000 6.856 377 D HA 0.000 4.647 4.640 0.011 0.000 0.175 377 D CA 0.000 nan 54.000 nan 0.000 0.868 377 D CB 0.000 nan 40.800 nan 0.000 0.688 377 D HN 0.000 nan 8.370 nan 0.000 0.683