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 1xb0_1_A DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMT GYEARLITFG TWMYSVNKEQ LARAGFYAIG QEDKVQCFHC DATA SEQUENCE GGGLANWKPK EDPWEQHAKW YPGCKYLLEE KGHEYINNIH LT 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 0.000 174.762 174.700 0.103 0.000 1.109 254 T CA 0.000 62.157 62.100 0.095 0.000 1.349 254 T CB 0.000 68.926 68.868 0.096 0.000 0.612 255 N N 1.578 120.356 118.700 0.130 0.000 2.529 255 N HA 0.177 4.917 4.740 0.000 0.000 0.328 255 N C -0.928 174.666 175.510 0.139 0.000 0.606 255 N CA 0.110 53.236 53.050 0.126 0.000 1.182 255 N CB 0.066 38.597 38.487 0.073 0.000 1.946 255 N HN 0.576 nan 8.380 nan 0.000 1.584 256 L N 2.787 124.038 121.223 0.047 0.000 2.334 256 L HA 0.601 4.941 4.340 0.000 0.000 0.275 256 L C -2.077 174.664 176.870 -0.216 0.000 1.036 256 L CA -1.897 52.919 54.840 -0.041 0.000 0.807 256 L CB 1.357 43.403 42.059 -0.021 0.000 1.231 256 L HN 0.215 nan 8.230 nan 0.000 0.438 257 P HA 0.070 nan 4.420 nan 0.000 0.267 257 P C -0.139 177.031 177.300 -0.216 0.000 1.205 257 P CA -0.339 62.418 63.100 -0.572 0.000 0.765 257 P CB 1.139 32.632 31.700 -0.344 0.000 0.828 258 R N 2.801 123.198 120.500 -0.171 0.000 2.091 258 R HA -0.087 4.253 4.340 0.000 0.000 0.238 258 R C 1.050 177.346 176.300 -0.006 0.000 1.136 258 R CA 1.405 57.473 56.100 -0.054 0.000 0.959 258 R CB -0.615 29.671 30.300 -0.024 0.000 0.856 258 R HN 0.613 nan 8.270 nan 0.000 0.437 259 N N -0.154 118.567 118.700 0.034 0.000 2.804 259 N HA 0.164 4.904 4.740 0.000 0.000 0.251 259 N C -2.112 173.430 175.510 0.053 0.000 1.250 259 N CA -1.417 51.656 53.050 0.040 0.000 0.820 259 N CB 1.283 39.805 38.487 0.058 0.000 1.156 259 N HN -0.095 nan 8.380 nan 0.000 0.512 260 P HA -0.169 nan 4.420 nan 0.000 0.219 260 P C 1.164 178.428 177.300 -0.061 0.000 1.146 260 P CA 1.109 64.214 63.100 0.009 0.000 0.808 260 P CB 0.180 31.874 31.700 -0.010 0.000 0.779 261 S N -1.898 113.745 115.700 -0.095 0.000 2.515 261 S HA 0.011 4.481 4.470 0.000 0.000 0.231 261 S C 1.535 176.004 174.600 -0.219 0.000 0.987 261 S CA 0.576 58.692 58.200 -0.140 0.000 0.936 261 S CB -0.762 62.357 63.200 -0.136 0.000 0.766 261 S HN -0.036 nan 8.310 nan 0.000 0.528 262 M N 1.577 121.022 119.600 -0.259 0.000 2.576 262 M HA 0.262 4.742 4.480 0.000 0.000 0.322 262 M C 0.956 176.915 176.300 -0.569 0.000 1.184 262 M CA 0.156 55.231 55.300 -0.374 0.000 0.967 262 M CB -0.563 31.730 32.600 -0.512 0.000 1.372 262 M HN 0.246 nan 8.290 nan 0.000 0.509 263 T N 0.251 114.475 114.554 -0.549 0.000 2.867 263 T HA 0.002 4.352 4.350 0.000 0.000 0.268 263 T C 1.144 175.438 174.700 -0.676 0.000 1.057 263 T CA 1.047 62.618 62.100 -0.882 0.000 1.136 263 T CB -0.031 68.644 68.868 -0.321 0.000 0.874 263 T HN 0.562 nan 8.240 nan 0.000 0.466 264 G N -0.756 107.820 108.800 -0.372 0.000 2.420 264 G HA2 0.374 4.334 3.960 0.000 0.000 0.284 264 G HA3 0.374 4.334 3.960 0.000 0.000 0.284 264 G C 0.255 175.067 174.900 -0.147 0.000 1.177 264 G CA -0.586 44.395 45.100 -0.198 0.000 0.841 264 G HN 0.199 nan 8.290 nan 0.000 0.527 265 Y N 1.408 121.622 120.300 -0.143 0.000 2.097 265 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 265 Y C 2.583 178.449 175.900 -0.057 0.000 1.152 265 Y CA 2.579 60.630 58.100 -0.081 0.000 1.136 265 Y CB -0.040 38.403 38.460 -0.027 0.000 0.975 265 Y HN 0.607 nan 8.280 nan 0.000 0.498 266 E N 0.340 120.447 120.200 -0.154 0.000 2.077 266 E HA -0.166 4.184 4.350 0.000 0.000 0.193 266 E C 2.386 178.862 176.600 -0.207 0.000 0.989 266 E CA 1.428 57.695 56.400 -0.222 0.000 0.800 266 E CB -0.667 28.994 29.700 -0.065 0.000 0.746 266 E HN 0.562 nan 8.360 nan 0.000 0.452 267 A N 0.902 123.618 122.820 -0.172 0.000 1.940 267 A HA -0.216 4.104 4.320 0.000 0.000 0.219 267 A C 2.040 179.508 177.584 -0.192 0.000 1.176 267 A CA 1.611 53.542 52.037 -0.175 0.000 0.631 267 A CB -0.331 18.554 19.000 -0.192 0.000 0.814 267 A HN 0.092 nan 8.150 nan 0.000 0.446 268 R N -0.933 119.450 120.500 -0.195 0.000 2.073 268 R HA 0.085 4.425 4.340 0.000 0.000 0.229 268 R C 2.178 178.464 176.300 -0.024 0.000 1.120 268 R CA 1.024 57.068 56.100 -0.093 0.000 0.967 268 R CB -0.526 29.769 30.300 -0.008 0.000 0.862 268 R HN 0.502 nan 8.270 nan 0.000 0.436 269 L N 1.131 122.251 121.223 -0.173 0.000 2.042 269 L HA -0.173 4.167 4.340 0.000 0.000 0.210 269 L C 2.334 179.212 176.870 0.014 0.000 1.076 269 L CA 1.407 56.176 54.840 -0.117 0.000 0.749 269 L CB -0.212 41.562 42.059 -0.475 0.000 0.893 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 I N -0.140 120.384 120.570 -0.076 0.000 2.700 270 I HA -0.273 3.897 4.170 0.000 0.000 0.261 270 I C 2.192 178.276 176.117 -0.055 0.000 1.219 270 I CA 1.485 62.755 61.300 -0.050 0.000 1.463 270 I CB 0.065 38.023 38.000 -0.070 0.000 1.092 270 I HN 0.419 nan 8.210 nan 0.000 0.452 271 T N -2.666 111.809 114.554 -0.133 0.000 3.072 271 T HA -0.059 4.291 4.350 0.000 0.000 0.266 271 T C 1.059 175.560 174.700 -0.332 0.000 1.127 271 T CA 0.656 62.609 62.100 -0.244 0.000 1.107 271 T CB -0.577 68.085 68.868 -0.343 0.000 0.910 271 T HN 0.328 nan 8.240 nan 0.000 0.513 272 F N 1.218 121.132 119.950 -0.061 0.000 2.641 272 F HA 0.475 5.002 4.527 0.000 0.000 0.302 272 F C 2.274 178.114 175.800 0.066 0.000 1.098 272 F CA -0.713 57.263 58.000 -0.040 0.000 1.318 272 F CB -0.141 38.691 39.000 -0.281 0.000 1.035 272 F HN 0.241 nan 8.300 nan 0.000 0.551 273 G N 0.317 109.207 108.800 0.151 0.000 2.469 273 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 273 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 273 G C 1.498 176.482 174.900 0.139 0.000 1.136 273 G CA 1.742 46.912 45.100 0.115 0.000 0.759 273 G HN 0.388 nan 8.290 nan 0.000 0.562 274 T N -4.666 109.987 114.554 0.166 0.000 3.228 274 T HA 0.180 4.530 4.350 0.000 0.000 0.278 274 T C 0.509 175.339 174.700 0.217 0.000 1.014 274 T CA -0.716 61.469 62.100 0.143 0.000 0.904 274 T CB -0.295 68.622 68.868 0.081 0.000 1.110 274 T HN 0.333 nan 8.240 nan 0.000 0.541 275 W N 3.928 125.289 121.300 0.102 0.000 2.443 275 W HA 0.106 4.766 4.660 0.000 0.000 0.335 275 W C 0.799 177.343 176.519 0.042 0.000 1.382 275 W CA -0.263 57.182 57.345 0.165 0.000 1.305 275 W CB 0.432 30.082 29.460 0.317 0.000 1.283 275 W HN 0.469 nan 8.180 nan 0.000 0.567 276 M N 5.407 124.740 119.600 -0.445 0.000 2.404 276 M HA 0.200 4.680 4.480 0.000 0.000 0.271 276 M C -1.390 174.356 176.300 -0.923 0.000 1.128 276 M CA -0.057 54.882 55.300 -0.601 0.000 0.982 276 M CB -0.082 32.179 32.600 -0.565 0.000 1.445 276 M HN 0.193 nan 8.290 nan 0.000 0.495 277 Y N 0.061 119.829 120.300 -0.886 0.000 2.488 277 Y HA 0.459 5.009 4.550 0.000 0.000 0.325 277 Y C 1.536 177.304 175.900 -0.220 0.000 1.204 277 Y CA -0.574 57.154 58.100 -0.619 0.000 1.229 277 Y CB 1.268 39.217 38.460 -0.853 0.000 1.274 277 Y HN 0.039 nan 8.280 nan 0.000 0.493 278 S N 0.040 115.802 115.700 0.103 0.000 2.395 278 S HA -0.085 4.385 4.470 0.000 0.000 0.225 278 S C 0.597 175.311 174.600 0.190 0.000 1.027 278 S CA 0.154 58.431 58.200 0.129 0.000 0.965 278 S CB -0.056 63.201 63.200 0.096 0.000 0.812 278 S HN 0.458 nan 8.310 nan 0.000 0.482 279 V N 4.588 124.644 119.914 0.236 0.000 2.625 279 V HA -0.023 4.097 4.120 0.000 0.000 0.305 279 V C 0.451 176.596 176.094 0.086 0.000 1.055 279 V CA -0.183 62.196 62.300 0.132 0.000 1.209 279 V CB -0.113 31.717 31.823 0.012 0.000 0.877 279 V HN 0.422 nan 8.190 nan 0.000 0.489 280 N N 5.738 124.416 118.700 -0.035 0.000 2.365 280 N HA -0.039 4.701 4.740 0.000 0.000 0.265 280 N C 1.220 176.524 175.510 -0.343 0.000 1.288 280 N CA 0.734 53.720 53.050 -0.107 0.000 0.869 280 N CB 0.736 39.181 38.487 -0.070 0.000 1.071 280 N HN 0.900 nan 8.380 nan 0.000 0.480 281 K N 3.149 123.287 120.400 -0.436 0.000 2.155 281 K HA -0.109 4.211 4.320 0.000 0.000 0.203 281 K C 0.958 177.143 176.600 -0.692 0.000 1.052 281 K CA 1.051 56.771 56.287 -0.944 0.000 0.948 281 K CB 0.066 32.056 32.500 -0.850 0.000 0.728 281 K HN 0.375 nan 8.250 nan 0.000 0.448 282 E N 1.596 121.615 120.200 -0.302 0.000 2.077 282 E HA -0.145 4.206 4.350 0.000 0.000 0.193 282 E C 2.182 178.748 176.600 -0.058 0.000 0.989 282 E CA 1.512 57.863 56.400 -0.082 0.000 0.800 282 E CB -0.071 29.652 29.700 0.038 0.000 0.746 282 E HN 0.391 nan 8.360 nan 0.000 0.452 283 Q N -0.082 119.644 119.800 -0.125 0.000 2.124 283 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 283 Q C 2.260 178.149 176.000 -0.185 0.000 0.977 283 Q CA 0.954 56.700 55.803 -0.097 0.000 0.850 283 Q CB -0.119 28.578 28.738 -0.068 0.000 0.901 283 Q HN 0.291 nan 8.270 nan 0.000 0.429 284 L N 0.032 121.044 121.223 -0.353 0.000 2.017 284 L HA -0.202 4.138 4.340 0.000 0.000 0.208 284 L C 2.530 179.325 176.870 -0.124 0.000 1.073 284 L CA 1.111 55.746 54.840 -0.341 0.000 0.745 284 L CB -0.604 40.971 42.059 -0.807 0.000 0.894 284 L HN 0.217 nan 8.230 nan 0.000 0.432 285 A N -0.072 122.627 122.820 -0.202 0.000 1.902 285 A HA -0.207 4.113 4.320 0.000 0.000 0.217 285 A C 2.372 180.056 177.584 0.168 0.000 1.181 285 A CA 1.487 53.544 52.037 0.033 0.000 0.623 285 A CB -0.501 18.439 19.000 -0.100 0.000 0.818 285 A HN 0.324 nan 8.150 nan 0.000 0.443 286 R N -0.584 120.033 120.500 0.193 0.000 2.096 286 R HA -0.068 4.272 4.340 0.000 0.000 0.235 286 R C 2.045 178.303 176.300 -0.070 0.000 1.127 286 R CA 1.111 57.312 56.100 0.169 0.000 0.968 286 R CB -0.438 29.934 30.300 0.119 0.000 0.861 286 R HN 0.478 nan 8.270 nan 0.000 0.440 287 A N 0.202 122.730 122.820 -0.487 0.000 2.252 287 A HA 0.187 4.507 4.320 0.000 0.000 0.207 287 A C 1.336 178.582 177.584 -0.563 0.000 1.194 287 A CA 0.837 52.150 52.037 -1.207 0.000 0.809 287 A CB -0.299 18.184 19.000 -0.861 0.000 0.814 287 A HN 0.497 nan 8.150 nan 0.000 0.482 288 G N -2.221 106.492 108.800 -0.144 0.000 2.176 288 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 288 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 288 G C -0.060 174.774 174.900 -0.111 0.000 0.979 288 G CA 0.203 45.258 45.100 -0.075 0.000 0.641 288 G HN 0.331 nan 8.290 nan 0.000 0.530 289 F N 0.504 120.518 119.950 0.106 0.000 2.377 289 F HA 0.730 5.257 4.527 0.000 0.000 0.328 289 F C 0.571 176.507 175.800 0.227 0.000 1.094 289 F CA -0.993 57.052 58.000 0.074 0.000 1.093 289 F CB 0.904 39.894 39.000 -0.016 0.000 1.214 289 F HN 0.304 nan 8.300 nan 0.000 0.518 290 Y N -0.336 120.113 120.300 0.249 0.000 2.534 290 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 290 Y C -0.878 174.826 175.900 -0.328 0.000 1.031 290 Y CA -2.247 55.797 58.100 -0.093 0.000 1.022 290 Y CB 0.549 38.945 38.460 -0.106 0.000 1.292 290 Y HN 0.776 nan 8.280 nan 0.000 0.459 291 A N 3.416 125.729 122.820 -0.845 0.000 2.388 291 A HA 0.502 4.822 4.320 0.000 0.000 0.257 291 A C 0.725 178.217 177.584 -0.153 0.000 1.095 291 A CA -0.089 51.618 52.037 -0.550 0.000 0.791 291 A CB -0.216 18.346 19.000 -0.730 0.000 1.029 291 A HN 1.173 nan 8.150 nan 0.000 0.489 292 I N -1.124 119.416 120.570 -0.050 0.000 3.790 292 I HA 0.524 4.694 4.170 0.000 0.000 0.305 292 I C 1.078 177.225 176.117 0.050 0.000 1.253 292 I CA 0.537 61.849 61.300 0.020 0.000 1.355 292 I CB 0.508 38.504 38.000 -0.007 0.000 1.137 292 I HN 0.919 nan 8.210 nan 0.000 0.435 293 G N 1.468 110.319 108.800 0.085 0.000 2.192 293 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 293 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 293 G C 0.094 175.044 174.900 0.083 0.000 0.999 293 G CA 0.138 45.294 45.100 0.095 0.000 0.659 293 G HN 0.565 nan 8.290 nan 0.000 0.503 294 Q N 0.866 120.706 119.800 0.067 0.000 2.347 294 Q HA 0.519 4.859 4.340 0.000 0.000 0.262 294 Q C 0.748 176.770 176.000 0.037 0.000 0.980 294 Q CA -0.403 55.425 55.803 0.043 0.000 0.867 294 Q CB 0.735 29.484 28.738 0.018 0.000 1.242 294 Q HN 0.295 nan 8.270 nan 0.000 0.453 295 E N 1.893 122.122 120.200 0.047 0.000 3.431 295 E HA -0.255 4.095 4.350 0.000 0.000 0.294 295 E C -0.350 176.181 176.600 -0.116 0.000 1.487 295 E CA 1.696 58.104 56.400 0.013 0.000 2.027 295 E CB -0.759 28.915 29.700 -0.045 0.000 1.966 295 E HN 1.017 nan 8.360 nan 0.000 0.482 296 D N 1.147 121.286 120.400 -0.434 0.000 2.587 296 D HA 0.113 4.753 4.640 0.000 0.000 0.233 296 D C 0.314 176.677 176.300 0.105 0.000 1.213 296 D CA -0.087 53.508 54.000 -0.675 0.000 0.827 296 D CB -0.275 39.755 40.800 -1.283 0.000 1.006 296 D HN 0.235 nan 8.370 nan 0.000 0.490 297 K N 1.094 121.542 120.400 0.080 0.000 2.412 297 K HA 0.248 4.568 4.320 0.000 0.000 0.281 297 K C -0.130 176.538 176.600 0.113 0.000 1.027 297 K CA -0.438 55.903 56.287 0.089 0.000 0.989 297 K CB 0.850 33.353 32.500 0.005 0.000 0.935 297 K HN 0.079 nan 8.250 nan 0.000 0.475 298 V N 0.577 120.537 119.914 0.076 0.000 3.046 298 V HA 0.555 4.675 4.120 0.000 0.000 0.316 298 V C -1.052 174.967 176.094 -0.125 0.000 1.104 298 V CA -0.988 61.279 62.300 -0.055 0.000 1.006 298 V CB 1.793 33.593 31.823 -0.037 0.000 1.058 298 V HN 0.888 nan 8.190 nan 0.000 0.440 299 Q N 0.501 120.139 119.800 -0.271 0.000 2.359 299 Q HA 0.505 4.845 4.340 0.000 0.000 0.274 299 Q C -1.271 174.653 176.000 -0.128 0.000 1.074 299 Q CA -0.563 55.087 55.803 -0.255 0.000 0.810 299 Q CB 2.413 30.859 28.738 -0.486 0.000 1.342 299 Q HN 1.152 nan 8.270 nan 0.000 0.427 300 C N 4.016 123.323 119.300 0.012 0.000 2.585 300 C HA 0.249 4.709 4.460 0.000 0.000 0.406 300 C C 1.771 176.794 174.990 0.054 0.000 1.312 300 C CA -0.385 58.575 59.018 -0.096 0.000 1.924 300 C CB -1.076 26.528 27.740 -0.227 0.000 2.578 300 C HN 0.986 nan 8.230 nan 0.000 0.580 301 F N 3.639 123.671 119.950 0.137 0.000 2.269 301 F HA -0.035 4.492 4.527 0.000 0.000 0.301 301 F C 2.064 177.889 175.800 0.042 0.000 1.082 301 F CA 1.884 59.986 58.000 0.170 0.000 1.360 301 F CB -0.801 38.203 39.000 0.006 0.000 1.041 301 F HN 0.804 nan 8.300 nan 0.000 0.512 302 H N 0.899 119.286 119.070 -1.138 0.000 2.316 302 H HA -0.026 4.530 4.556 0.000 0.000 0.314 302 H C 2.396 177.540 175.328 -0.306 0.000 1.057 302 H CA 2.053 57.597 56.048 -0.839 0.000 1.402 302 H CB -0.482 28.681 29.762 -0.999 0.000 1.443 302 H HN 0.443 nan 8.280 nan 0.000 0.559 303 C N -0.089 119.217 119.300 0.010 0.000 2.539 303 C HA 0.393 4.853 4.460 0.000 0.000 0.268 303 C C 1.906 176.856 174.990 -0.067 0.000 1.395 303 C CA 0.627 59.662 59.018 0.028 0.000 1.757 303 C CB -0.480 27.294 27.740 0.056 0.000 1.851 303 C HN 0.807 nan 8.230 nan 0.000 0.545 304 G N 0.327 109.069 108.800 -0.096 0.000 2.184 304 G HA2 -0.021 3.939 3.960 0.000 0.000 0.264 304 G HA3 -0.021 3.939 3.960 0.000 0.000 0.264 304 G C 0.490 175.263 174.900 -0.211 0.000 0.975 304 G CA 0.315 45.357 45.100 -0.096 0.000 0.642 304 G HN 1.333 nan 8.290 nan 0.000 0.536 305 G N 0.465 109.003 108.800 -0.436 0.000 2.313 305 G HA2 0.604 4.564 3.960 0.000 0.000 0.250 305 G HA3 0.604 4.564 3.960 0.000 0.000 0.250 305 G C 0.610 175.257 174.900 -0.420 0.000 1.281 305 G CA 0.728 45.243 45.100 -0.975 0.000 0.917 305 G HN 1.225 nan 8.290 nan 0.000 0.501 306 G N 0.275 108.972 108.800 -0.172 0.000 2.389 306 G HA2 0.570 4.530 3.960 0.000 0.000 0.328 306 G HA3 0.570 4.530 3.960 0.000 0.000 0.328 306 G C -1.184 173.722 174.900 0.011 0.000 1.133 306 G CA -0.480 44.594 45.100 -0.044 0.000 0.891 306 G HN 0.531 nan 8.290 nan 0.000 0.485 307 L N 0.586 121.751 121.223 -0.096 0.000 2.422 307 L HA 0.863 5.203 4.340 0.000 0.000 0.264 307 L C 0.094 176.824 176.870 -0.234 0.000 0.984 307 L CA -0.812 53.861 54.840 -0.279 0.000 0.819 307 L CB 1.737 43.547 42.059 -0.416 0.000 1.330 307 L HN 0.894 nan 8.230 nan 0.000 0.410 308 A N 2.144 124.716 122.820 -0.413 0.000 2.583 308 A HA 0.696 5.016 4.320 0.000 0.000 0.289 308 A C -0.471 176.877 177.584 -0.393 0.000 1.151 308 A CA -0.369 51.507 52.037 -0.268 0.000 0.695 308 A CB 0.956 19.859 19.000 -0.162 0.000 1.290 308 A HN 0.837 nan 8.150 nan 0.000 0.419 309 N N -0.862 117.715 118.700 -0.204 0.000 2.746 309 N HA -0.166 4.574 4.740 0.000 0.000 0.250 309 N C -1.050 174.375 175.510 -0.142 0.000 1.055 309 N CA 0.688 53.645 53.050 -0.155 0.000 0.699 309 N CB -1.077 37.308 38.487 -0.170 0.000 0.919 309 N HN 0.610 nan 8.380 nan 0.000 0.548 310 W N 1.332 122.582 121.300 -0.084 0.000 2.126 310 W HA 0.253 4.913 4.660 0.000 0.000 0.346 310 W C 1.056 177.585 176.519 0.015 0.000 1.279 310 W CA -0.064 57.270 57.345 -0.018 0.000 1.259 310 W CB 0.439 29.911 29.460 0.020 0.000 1.133 310 W HN -0.063 nan 8.180 nan 0.000 0.592 311 K N 2.626 123.218 120.400 0.320 0.000 2.159 311 K HA 0.182 4.503 4.320 0.000 0.000 0.266 311 K C -1.672 175.068 176.600 0.233 0.000 0.975 311 K CA -1.476 54.938 56.287 0.210 0.000 0.865 311 K CB 1.297 33.891 32.500 0.156 0.000 1.087 311 K HN 0.043 nan 8.250 nan 0.000 0.446 312 P HA -0.232 nan 4.420 nan 0.000 0.219 312 P C -0.234 177.145 177.300 0.132 0.000 1.151 312 P CA 1.574 64.760 63.100 0.144 0.000 0.850 312 P CB 0.226 31.988 31.700 0.104 0.000 0.784 313 K N -1.367 119.114 120.400 0.134 0.000 2.646 313 K HA 0.169 4.489 4.320 0.000 0.000 0.206 313 K C 0.113 176.803 176.600 0.150 0.000 1.069 313 K CA -0.182 56.178 56.287 0.121 0.000 1.067 313 K CB 0.635 33.191 32.500 0.093 0.000 0.807 313 K HN 0.245 nan 8.250 nan 0.000 0.482 314 E N 1.472 121.801 120.200 0.214 0.000 2.392 314 E HA -0.002 4.348 4.350 0.000 0.000 0.259 314 E C -0.635 176.129 176.600 0.274 0.000 1.108 314 E CA -0.122 56.439 56.400 0.268 0.000 0.916 314 E CB 0.658 30.596 29.700 0.396 0.000 0.989 314 E HN 0.013 nan 8.360 nan 0.000 0.432 315 D N 1.916 122.491 120.400 0.291 0.000 2.373 315 D HA 0.154 4.794 4.640 0.000 0.000 0.227 315 D C -2.039 174.513 176.300 0.421 0.000 1.091 315 D CA -2.471 51.708 54.000 0.298 0.000 0.840 315 D CB 1.453 42.421 40.800 0.280 0.000 1.060 315 D HN 0.000 nan 8.370 nan 0.000 0.502 316 P HA -0.077 nan 4.420 nan 0.000 0.216 316 P C 1.127 178.789 177.300 0.603 0.000 1.150 316 P CA 1.120 64.503 63.100 0.472 0.000 0.837 316 P CB 0.107 31.876 31.700 0.116 0.000 0.786 317 W N 0.116 121.684 121.300 0.446 0.000 2.358 317 W HA -0.123 4.537 4.660 0.000 0.000 0.303 317 W C 2.599 179.408 176.519 0.484 0.000 1.208 317 W CA 0.554 58.148 57.345 0.415 0.000 1.274 317 W CB -0.331 29.258 29.460 0.214 0.000 1.138 317 W HN -0.026 nan 8.180 nan 0.000 0.515 318 E N 0.264 120.857 120.200 0.655 0.000 2.077 318 E HA -0.225 4.125 4.350 0.000 0.000 0.193 318 E C 1.917 178.708 176.600 0.319 0.000 0.989 318 E CA 1.289 57.930 56.400 0.403 0.000 0.800 318 E CB -0.193 29.659 29.700 0.253 0.000 0.746 318 E HN 0.290 nan 8.360 nan 0.000 0.452 319 Q N -0.426 119.625 119.800 0.418 0.000 2.167 319 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 319 Q C 2.112 178.455 176.000 0.572 0.000 0.970 319 Q CA 1.146 57.182 55.803 0.389 0.000 0.855 319 Q CB -0.496 28.460 28.738 0.363 0.000 0.911 319 Q HN 0.615 nan 8.270 nan 0.000 0.438 320 H N 0.054 119.508 119.070 0.641 0.000 2.321 320 H HA -0.083 4.473 4.556 0.000 0.000 0.300 320 H C 1.905 177.552 175.328 0.531 0.000 1.087 320 H CA 1.226 57.714 56.048 0.733 0.000 1.319 320 H CB 0.345 30.508 29.762 0.668 0.000 1.379 320 H HN 0.282 nan 8.280 nan 0.000 0.501 321 A N 0.867 124.033 122.820 0.576 0.000 1.930 321 A HA -0.154 4.166 4.320 0.000 0.000 0.217 321 A C 2.242 179.961 177.584 0.225 0.000 1.175 321 A CA 1.536 53.790 52.037 0.361 0.000 0.627 321 A CB -0.450 18.727 19.000 0.296 0.000 0.815 321 A HN 0.460 nan 8.150 nan 0.000 0.443 322 K N -1.296 119.090 120.400 -0.024 0.000 2.002 322 K HA -0.194 4.126 4.320 0.000 0.000 0.209 322 K C 1.817 178.247 176.600 -0.284 0.000 1.048 322 K CA 1.828 57.876 56.287 -0.399 0.000 0.930 322 K CB -0.310 31.778 32.500 -0.686 0.000 0.714 322 K HN 0.657 nan 8.250 nan 0.000 0.438 323 W N -0.740 120.534 121.300 -0.044 0.000 2.494 323 W HA 0.032 4.692 4.660 0.000 0.000 0.286 323 W C 0.308 176.515 176.519 -0.521 0.000 1.218 323 W CA -0.107 57.024 57.345 -0.356 0.000 1.313 323 W CB 0.258 29.345 29.460 -0.622 0.000 1.105 323 W HN -0.005 nan 8.180 nan 0.000 0.561 324 Y N 0.791 121.367 120.300 0.459 0.000 2.495 324 Y HA 0.245 4.795 4.550 0.000 0.000 0.362 324 Y C -1.579 174.487 175.900 0.276 0.000 0.956 324 Y CA -2.130 56.187 58.100 0.360 0.000 1.127 324 Y CB 0.185 38.902 38.460 0.428 0.000 1.173 324 Y HN -0.193 nan 8.280 nan 0.000 0.639 325 P HA -0.123 nan 4.420 nan 0.000 0.225 325 P C 1.397 178.749 177.300 0.086 0.000 1.148 325 P CA 1.318 64.505 63.100 0.145 0.000 0.779 325 P CB 0.356 32.035 31.700 -0.036 0.000 0.780 326 G N -0.524 108.356 108.800 0.134 0.000 2.920 326 G HA2 -0.083 3.877 3.960 0.000 0.000 0.208 326 G HA3 -0.083 3.877 3.960 0.000 0.000 0.208 326 G C 0.437 175.397 174.900 0.099 0.000 1.159 326 G CA -0.186 44.974 45.100 0.099 0.000 0.784 326 G HN 0.396 nan 8.290 nan 0.000 0.535 327 C N 1.863 121.244 119.300 0.135 0.000 2.633 327 C HA 0.305 4.765 4.460 0.000 0.000 0.415 327 C C 1.890 176.850 174.990 -0.050 0.000 1.393 327 C CA -0.594 58.469 59.018 0.075 0.000 1.700 327 C CB 0.344 28.163 27.740 0.133 0.000 2.541 327 C HN 0.351 nan 8.230 nan 0.000 0.603 328 K N 4.090 124.397 120.400 -0.155 0.000 2.155 328 K HA -0.107 4.213 4.320 0.000 0.000 0.203 328 K C 1.447 177.847 176.600 -0.333 0.000 1.052 328 K CA 1.501 57.641 56.287 -0.246 0.000 0.948 328 K CB -0.625 31.720 32.500 -0.258 0.000 0.728 328 K HN 0.959 nan 8.250 nan 0.000 0.448 329 Y N 1.733 121.657 120.300 -0.628 0.000 2.200 329 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 329 Y C 2.095 177.931 175.900 -0.106 0.000 1.137 329 Y CA 0.946 58.845 58.100 -0.335 0.000 1.163 329 Y CB -0.377 37.920 38.460 -0.272 0.000 0.988 329 Y HN -0.032 nan 8.280 nan 0.000 0.518 330 L N 0.038 121.150 121.223 -0.185 0.000 2.012 330 L HA -0.163 4.177 4.340 0.000 0.000 0.210 330 L C 2.266 179.003 176.870 -0.222 0.000 1.073 330 L CA 1.971 56.693 54.840 -0.197 0.000 0.748 330 L CB -1.280 40.675 42.059 -0.173 0.000 0.891 330 L HN 0.404 nan 8.230 nan 0.000 0.431 331 L N 0.455 121.589 121.223 -0.150 0.000 1.989 331 L HA -0.225 4.115 4.340 0.000 0.000 0.211 331 L C 2.585 179.376 176.870 -0.131 0.000 1.071 331 L CA 2.394 57.173 54.840 -0.102 0.000 0.749 331 L CB -1.115 40.921 42.059 -0.037 0.000 0.890 331 L HN 0.670 nan 8.230 nan 0.000 0.431 332 E N -1.562 118.548 120.200 -0.150 0.000 2.110 332 E HA -0.217 4.133 4.350 0.000 0.000 0.193 332 E C 1.658 178.137 176.600 -0.203 0.000 0.988 332 E CA 1.311 57.633 56.400 -0.130 0.000 0.804 332 E CB -0.444 29.215 29.700 -0.068 0.000 0.745 332 E HN 0.541 nan 8.360 nan 0.000 0.458 333 E N 0.826 120.814 120.200 -0.353 0.000 2.086 333 E HA -0.016 4.334 4.350 0.000 0.000 0.190 333 E C 1.933 178.220 176.600 -0.522 0.000 0.975 333 E CA 0.810 56.947 56.400 -0.438 0.000 0.813 333 E CB 0.085 29.422 29.700 -0.604 0.000 0.768 333 E HN 0.192 nan 8.360 nan 0.000 0.457 334 K N -0.155 119.886 120.400 -0.599 0.000 2.276 334 K HA 0.207 4.527 4.320 0.000 0.000 0.198 334 K C 1.011 177.440 176.600 -0.285 0.000 1.052 334 K CA 0.768 56.675 56.287 -0.634 0.000 0.984 334 K CB 0.430 32.377 32.500 -0.921 0.000 0.836 334 K HN 0.177 nan 8.250 nan 0.000 0.490 335 G N 0.946 109.647 108.800 -0.165 0.000 2.730 335 G HA2 -0.260 3.700 3.960 0.000 0.000 0.686 335 G HA3 -0.260 3.700 3.960 0.000 0.000 0.686 335 G C 0.142 175.069 174.900 0.045 0.000 1.343 335 G CA 0.081 45.159 45.100 -0.037 0.000 0.826 335 G HN 0.279 nan 8.290 nan 0.000 0.582 336 H N 0.388 119.452 119.070 -0.010 0.000 2.319 336 H HA -0.038 4.518 4.556 0.000 0.000 0.299 336 H C 2.624 177.966 175.328 0.023 0.000 1.092 336 H CA 2.609 58.662 56.048 0.007 0.000 1.302 336 H CB 0.173 29.931 29.762 -0.007 0.000 1.373 336 H HN 0.687 nan 8.280 nan 0.000 0.497 337 E N -0.789 119.493 120.200 0.137 0.000 2.085 337 E HA -0.276 4.074 4.350 0.000 0.000 0.194 337 E C 1.878 178.508 176.600 0.050 0.000 0.994 337 E CA 1.315 57.761 56.400 0.078 0.000 0.801 337 E CB -0.336 29.399 29.700 0.058 0.000 0.743 337 E HN 0.580 nan 8.360 nan 0.000 0.453 338 Y N 1.660 121.926 120.300 -0.057 0.000 2.145 338 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 338 Y C 2.086 177.952 175.900 -0.058 0.000 1.145 338 Y CA 1.535 59.589 58.100 -0.077 0.000 1.148 338 Y CB -0.202 38.176 38.460 -0.136 0.000 0.981 338 Y HN -0.086 nan 8.280 nan 0.000 0.507 339 I N 0.413 120.988 120.570 0.008 0.000 2.226 339 I HA -0.358 3.812 4.170 0.000 0.000 0.245 339 I C 2.055 178.150 176.117 -0.037 0.000 1.100 339 I CA 1.461 62.739 61.300 -0.037 0.000 1.374 339 I CB -0.593 37.376 38.000 -0.052 0.000 1.057 339 I HN 0.331 nan 8.210 nan 0.000 0.413 340 N N 1.152 119.812 118.700 -0.067 0.000 2.120 340 N HA -0.153 4.587 4.740 0.000 0.000 0.188 340 N C 1.577 177.062 175.510 -0.042 0.000 1.024 340 N CA 1.233 54.266 53.050 -0.028 0.000 0.852 340 N CB -0.524 37.962 38.487 -0.001 0.000 1.003 340 N HN 0.405 nan 8.380 nan 0.000 0.424 341 N N 1.395 120.032 118.700 -0.105 0.000 2.120 341 N HA -0.071 4.669 4.740 0.000 0.000 0.188 341 N C 1.763 177.154 175.510 -0.199 0.000 1.024 341 N CA 0.509 53.477 53.050 -0.137 0.000 0.852 341 N CB -0.270 38.123 38.487 -0.156 0.000 1.003 341 N HN 0.210 nan 8.380 nan 0.000 0.424 342 I N 1.132 121.513 120.570 -0.316 0.000 2.264 342 I HA -0.225 3.945 4.170 0.000 0.000 0.248 342 I C 1.372 177.255 176.117 -0.391 0.000 1.111 342 I CA 1.396 62.459 61.300 -0.394 0.000 1.382 342 I CB -1.075 36.626 38.000 -0.499 0.000 1.060 342 I HN 0.276 nan 8.210 nan 0.000 0.418 343 H N 1.158 120.123 119.070 -0.176 0.000 2.524 343 H HA 0.258 4.814 4.556 0.000 0.000 0.280 343 H C 0.695 175.956 175.328 -0.111 0.000 1.018 343 H CA -0.209 55.753 56.048 -0.143 0.000 1.165 343 H CB 0.168 29.852 29.762 -0.129 0.000 1.411 343 H HN 0.240 nan 8.280 nan 0.000 0.569 344 L N 1.792 122.991 121.223 -0.040 0.000 3.762 344 L HA -0.240 4.100 4.340 0.000 0.000 0.460 344 L C -0.188 176.675 176.870 -0.012 0.000 1.255 344 L CA 0.381 55.199 54.840 -0.037 0.000 0.783 344 L CB -2.085 39.946 42.059 -0.047 0.000 1.600 344 L HN 0.219 nan 8.230 nan 0.000 0.862 345 T N 0.000 114.553 114.554 -0.002 0.000 3.816 345 T HA 0.000 4.350 4.350 0.000 0.000 0.228 345 T CA 0.000 62.100 62.100 0.000 0.000 1.349 345 T CB 0.000 68.870 68.868 0.003 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658