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_B DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMAD YEARIFTFGT WIYSVNKEQL ARAGFYALGE GDKVKCFHCG DATA SEQUENCE GGLTDWKPSE DPWEQHAKWY PGCKYLLEQK GQEYINNIHL THSLEECLVR DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.524 175.510 0.023 0.000 1.280 255 N CA 0.000 53.065 53.050 0.026 0.000 0.885 255 N CB 0.000 38.502 38.487 0.025 0.000 1.341 256 L N 0.584 121.830 121.223 0.038 0.000 2.470 256 L HA 0.552 4.892 4.340 0.000 0.000 0.256 256 L C -2.579 174.245 176.870 -0.077 0.000 1.357 256 L CA -1.041 53.822 54.840 0.039 0.000 0.902 256 L CB 0.967 43.140 42.059 0.190 0.000 1.121 256 L HN 0.374 nan 8.230 nan 0.000 0.507 257 P HA 0.637 nan 4.420 nan 0.000 0.328 257 P C -0.120 176.910 177.300 -0.449 0.000 1.288 257 P CA -0.467 62.352 63.100 -0.467 0.000 0.786 257 P CB 2.306 33.912 31.700 -0.156 0.000 1.388 258 R N -1.777 118.527 120.500 -0.328 0.000 4.109 258 R HA 0.213 4.553 4.340 0.000 0.000 0.101 258 R C -0.099 176.171 176.300 -0.051 0.000 0.690 258 R CA 0.040 56.038 56.100 -0.170 0.000 1.473 258 R CB -0.078 30.111 30.300 -0.185 0.000 1.608 258 R HN 0.499 nan 8.270 nan 0.000 0.431 259 N N 1.284 120.004 118.700 0.033 0.000 2.804 259 N HA 0.251 4.991 4.740 0.000 0.000 0.251 259 N C -2.324 173.243 175.510 0.094 0.000 1.250 259 N CA -1.689 51.403 53.050 0.070 0.000 0.820 259 N CB 1.788 40.341 38.487 0.110 0.000 1.156 259 N HN 0.023 nan 8.380 nan 0.000 0.512 260 P HA -0.076 nan 4.420 nan 0.000 0.234 260 P C 1.355 178.619 177.300 -0.060 0.000 1.167 260 P CA 0.648 63.754 63.100 0.010 0.000 0.763 260 P CB 0.237 31.935 31.700 -0.002 0.000 0.835 261 S N -1.509 114.143 115.700 -0.080 0.000 2.461 261 S HA -0.006 4.464 4.470 0.000 0.000 0.228 261 S C 1.452 175.943 174.600 -0.181 0.000 1.005 261 S CA 0.737 58.860 58.200 -0.128 0.000 0.942 261 S CB -0.650 62.466 63.200 -0.140 0.000 0.776 261 S HN -0.046 nan 8.310 nan 0.000 0.514 262 M N 1.092 120.575 119.600 -0.196 0.000 2.576 262 M HA 0.433 4.913 4.480 0.000 0.000 0.322 262 M C 1.179 177.231 176.300 -0.414 0.000 1.184 262 M CA 0.031 55.186 55.300 -0.242 0.000 0.967 262 M CB -0.050 32.400 32.600 -0.251 0.000 1.372 262 M HN 0.477 nan 8.290 nan 0.000 0.509 263 A N 0.305 122.840 122.820 -0.474 0.000 2.265 263 A HA 0.102 4.422 4.320 0.000 0.000 0.213 263 A C -0.032 177.158 177.584 -0.657 0.000 1.255 263 A CA 0.654 52.151 52.037 -0.901 0.000 0.862 263 A CB -0.278 18.509 19.000 -0.356 0.000 0.852 263 A HN 0.324 nan 8.150 nan 0.000 0.484 264 D N -2.991 117.160 120.400 -0.415 0.000 2.837 264 D HA 0.172 4.812 4.640 0.000 0.000 0.220 264 D C 0.185 176.458 176.300 -0.046 0.000 1.236 264 D CA -0.561 53.331 54.000 -0.181 0.000 0.838 264 D CB 0.891 41.639 40.800 -0.087 0.000 1.647 264 D HN 0.099 nan 8.370 nan 0.000 0.486 265 Y N 2.654 122.912 120.300 -0.071 0.000 2.030 265 Y HA -0.385 4.165 4.550 0.000 0.000 0.272 265 Y C 2.299 178.223 175.900 0.040 0.000 1.185 265 Y CA 2.478 60.580 58.100 0.004 0.000 1.120 265 Y CB 0.382 38.860 38.460 0.029 0.000 0.955 265 Y HN 0.455 nan 8.280 nan 0.000 0.495 266 E N 0.545 120.959 120.200 0.356 0.000 2.097 266 E HA -0.286 4.064 4.350 0.000 0.000 0.196 266 E C 2.329 179.048 176.600 0.197 0.000 1.000 266 E CA 1.423 57.994 56.400 0.285 0.000 0.804 266 E CB -1.231 28.579 29.700 0.183 0.000 0.740 266 E HN 0.590 nan 8.360 nan 0.000 0.454 267 A N 1.879 124.750 122.820 0.085 0.000 1.902 267 A HA -0.143 4.177 4.320 0.000 0.000 0.217 267 A C 2.360 179.971 177.584 0.046 0.000 1.181 267 A CA 1.505 53.550 52.037 0.013 0.000 0.623 267 A CB -0.416 18.529 19.000 -0.092 0.000 0.818 267 A HN 0.151 nan 8.150 nan 0.000 0.443 268 R N -0.914 119.606 120.500 0.034 0.000 2.062 268 R HA -0.049 4.292 4.340 0.000 0.000 0.231 268 R C 2.148 178.565 176.300 0.195 0.000 1.136 268 R CA 1.566 57.718 56.100 0.085 0.000 0.948 268 R CB -0.650 29.667 30.300 0.028 0.000 0.845 268 R HN 0.606 nan 8.270 nan 0.000 0.430 269 I N 0.654 121.299 120.570 0.125 0.000 2.454 269 I HA -0.251 3.919 4.170 0.000 0.000 0.254 269 I C 2.066 178.366 176.117 0.305 0.000 1.156 269 I CA 0.943 62.386 61.300 0.239 0.000 1.433 269 I CB -0.081 37.949 38.000 0.051 0.000 1.082 269 I HN 0.045 nan 8.210 nan 0.000 0.432 270 F N 1.553 121.561 119.950 0.097 0.000 2.091 270 F HA -0.376 4.152 4.527 0.000 0.000 0.299 270 F C 2.763 178.572 175.800 0.015 0.000 1.103 270 F CA 2.437 60.469 58.000 0.055 0.000 1.228 270 F CB -0.570 38.437 39.000 0.012 0.000 0.984 270 F HN 0.262 nan 8.300 nan 0.000 0.477 271 T N -2.128 112.552 114.554 0.209 0.000 2.946 271 T HA -0.254 4.096 4.350 0.000 0.000 0.271 271 T C 1.369 175.921 174.700 -0.247 0.000 1.104 271 T CA 1.412 63.475 62.100 -0.060 0.000 1.114 271 T CB -1.120 67.589 68.868 -0.265 0.000 0.867 271 T HN 0.317 nan 8.240 nan 0.000 0.513 272 F N 0.883 120.880 119.950 0.078 0.000 2.727 272 F HA 0.463 4.991 4.527 0.001 0.000 0.302 272 F C 2.374 178.229 175.800 0.091 0.000 1.097 272 F CA -0.516 57.535 58.000 0.085 0.000 1.330 272 F CB -0.254 38.692 39.000 -0.090 0.000 1.084 272 F HN 0.240 nan 8.300 nan 0.000 0.578 273 G N 0.133 108.996 108.800 0.105 0.000 2.591 273 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 273 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 273 G C 1.048 175.978 174.900 0.049 0.000 1.113 273 G CA 1.739 46.824 45.100 -0.024 0.000 0.740 273 G HN 0.382 nan 8.290 nan 0.000 0.569 274 T N -3.040 111.601 114.554 0.145 0.000 3.209 274 T HA 0.136 4.487 4.350 0.000 0.000 0.295 274 T C 0.520 175.340 174.700 0.198 0.000 0.977 274 T CA -0.854 61.323 62.100 0.128 0.000 0.922 274 T CB 0.031 68.949 68.868 0.084 0.000 1.152 274 T HN 0.352 nan 8.240 nan 0.000 0.527 275 W N 2.920 124.284 121.300 0.108 0.000 2.231 275 W HA 0.203 4.863 4.660 0.000 0.000 0.341 275 W C 0.821 177.367 176.519 0.045 0.000 1.298 275 W CA -0.021 57.417 57.345 0.155 0.000 1.266 275 W CB 0.379 30.003 29.460 0.272 0.000 1.172 275 W HN 0.408 nan 8.180 nan 0.000 0.568 276 I N 2.533 122.695 120.570 -0.680 0.000 4.471 276 I HA 0.181 4.352 4.170 0.000 0.000 0.326 276 I C -0.386 175.330 176.117 -0.668 0.000 1.300 276 I CA -0.218 60.721 61.300 -0.602 0.000 1.237 276 I CB -0.115 37.508 38.000 -0.628 0.000 1.195 276 I HN 0.198 nan 8.210 nan 0.000 0.427 277 Y N 2.551 122.319 120.300 -0.887 0.000 2.314 277 Y HA 0.239 4.790 4.550 0.000 0.000 0.334 277 Y C 2.332 178.234 175.900 0.004 0.000 1.266 277 Y CA 0.603 58.474 58.100 -0.382 0.000 1.391 277 Y CB 0.749 38.986 38.460 -0.372 0.000 1.306 277 Y HN 0.194 nan 8.280 nan 0.000 0.558 278 S N -0.116 115.715 115.700 0.218 0.000 2.389 278 S HA -0.176 4.294 4.470 0.000 0.000 0.229 278 S C 0.734 175.452 174.600 0.196 0.000 1.048 278 S CA 1.205 59.509 58.200 0.173 0.000 1.117 278 S CB -1.184 62.109 63.200 0.155 0.000 1.020 278 S HN 0.371 nan 8.310 nan 0.000 0.430 279 V N 4.425 124.467 119.914 0.214 0.000 2.506 279 V HA 0.001 4.122 4.120 0.000 0.000 0.296 279 V C 1.007 177.078 176.094 -0.038 0.000 1.004 279 V CA -0.052 62.270 62.300 0.037 0.000 1.150 279 V CB -0.951 30.760 31.823 -0.186 0.000 0.911 279 V HN 0.573 nan 8.190 nan 0.000 0.476 280 N N 5.316 123.956 118.700 -0.099 0.000 2.294 280 N HA -0.065 4.675 4.740 0.000 0.000 0.248 280 N C 1.330 176.601 175.510 -0.399 0.000 1.242 280 N CA 0.437 53.397 53.050 -0.151 0.000 0.848 280 N CB 0.604 39.031 38.487 -0.101 0.000 1.084 280 N HN 0.834 nan 8.380 nan 0.000 0.457 281 K N 2.141 122.297 120.400 -0.406 0.000 2.305 281 K HA -0.023 4.297 4.320 0.000 0.000 0.199 281 K C 0.716 176.926 176.600 -0.650 0.000 1.047 281 K CA 0.933 56.761 56.287 -0.763 0.000 0.976 281 K CB 0.153 32.368 32.500 -0.474 0.000 0.765 281 K HN 0.420 nan 8.250 nan 0.000 0.474 282 E N 1.269 121.285 120.200 -0.308 0.000 2.230 282 E HA -0.026 4.324 4.350 0.000 0.000 0.192 282 E C 1.955 178.486 176.600 -0.116 0.000 0.987 282 E CA 0.763 57.087 56.400 -0.126 0.000 0.841 282 E CB 0.205 29.941 29.700 0.060 0.000 0.783 282 E HN 0.353 nan 8.360 nan 0.000 0.481 283 Q N 0.125 119.825 119.800 -0.166 0.000 1.994 283 Q HA -0.044 4.297 4.340 0.000 0.000 0.198 283 Q C 2.114 177.978 176.000 -0.226 0.000 0.976 283 Q CA 0.962 56.702 55.803 -0.107 0.000 0.828 283 Q CB -0.085 28.604 28.738 -0.081 0.000 0.894 283 Q HN 0.217 nan 8.270 nan 0.000 0.432 284 L N 0.410 121.375 121.223 -0.429 0.000 2.034 284 L HA -0.345 3.995 4.340 0.000 0.000 0.217 284 L C 2.496 179.257 176.870 -0.182 0.000 1.077 284 L CA 1.392 55.959 54.840 -0.455 0.000 0.769 284 L CB -0.805 40.755 42.059 -0.833 0.000 0.890 284 L HN 0.295 nan 8.230 nan 0.000 0.435 285 A N -0.070 122.541 122.820 -0.348 0.000 1.873 285 A HA -0.255 4.065 4.320 0.000 0.000 0.218 285 A C 2.382 179.886 177.584 -0.133 0.000 1.193 285 A CA 2.029 53.878 52.037 -0.313 0.000 0.629 285 A CB -0.618 17.919 19.000 -0.772 0.000 0.826 285 A HN 0.366 nan 8.150 nan 0.000 0.447 286 R N -0.816 119.676 120.500 -0.014 0.000 2.152 286 R HA -0.030 4.310 4.340 0.000 0.000 0.232 286 R C 2.074 178.469 176.300 0.159 0.000 1.117 286 R CA 0.973 57.218 56.100 0.241 0.000 0.981 286 R CB -0.356 30.166 30.300 0.370 0.000 0.870 286 R HN 0.513 nan 8.270 nan 0.000 0.451 287 A N -0.011 122.688 122.820 -0.202 0.000 2.238 287 A HA 0.193 4.514 4.320 0.000 0.000 0.208 287 A C 1.260 178.829 177.584 -0.024 0.000 1.177 287 A CA 0.808 52.412 52.037 -0.722 0.000 0.804 287 A CB 0.011 18.613 19.000 -0.663 0.000 0.823 287 A HN 0.441 nan 8.150 nan 0.000 0.482 288 G N -2.041 106.855 108.800 0.160 0.000 2.131 288 G HA2 -0.214 3.747 3.960 0.000 0.000 0.223 288 G HA3 -0.214 3.747 3.960 0.000 0.000 0.223 288 G C -0.156 174.708 174.900 -0.059 0.000 0.990 288 G CA -0.022 45.148 45.100 0.117 0.000 0.671 288 G HN 0.337 nan 8.290 nan 0.000 0.521 289 F N 0.439 120.417 119.950 0.047 0.000 2.450 289 F HA 0.705 5.233 4.527 0.001 0.000 0.332 289 F C 0.596 176.444 175.800 0.079 0.000 1.093 289 F CA -1.278 56.706 58.000 -0.027 0.000 1.003 289 F CB 1.188 40.162 39.000 -0.043 0.000 1.151 289 F HN 0.244 nan 8.300 nan 0.000 0.474 290 Y N 0.773 121.205 120.300 0.220 0.000 2.487 290 Y HA 0.868 5.419 4.550 0.000 0.000 0.337 290 Y C -0.414 175.423 175.900 -0.105 0.000 1.076 290 Y CA -2.193 55.920 58.100 0.021 0.000 1.115 290 Y CB 0.404 38.828 38.460 -0.059 0.000 1.235 290 Y HN 0.704 nan 8.280 nan 0.000 0.468 291 A N 3.214 125.789 122.820 -0.408 0.000 2.340 291 A HA 0.481 4.802 4.320 0.000 0.000 0.268 291 A C 0.361 177.973 177.584 0.047 0.000 1.100 291 A CA -0.649 51.215 52.037 -0.288 0.000 0.803 291 A CB 0.144 18.780 19.000 -0.606 0.000 1.043 291 A HN 1.016 nan 8.150 nan 0.000 0.488 292 L N 1.222 122.517 121.223 0.121 0.000 2.121 292 L HA 0.331 4.672 4.340 0.000 0.000 0.200 292 L C 1.998 178.931 176.870 0.105 0.000 1.132 292 L CA 1.337 56.266 54.840 0.149 0.000 0.782 292 L CB -0.421 41.721 42.059 0.137 0.000 0.940 292 L HN 0.889 nan 8.230 nan 0.000 0.458 293 G N -1.221 107.652 108.800 0.121 0.000 4.204 293 G HA2 -0.046 3.915 3.960 0.000 0.000 0.198 293 G HA3 -0.046 3.915 3.960 0.000 0.000 0.198 293 G C -0.399 174.572 174.900 0.118 0.000 0.964 293 G CA -0.336 44.829 45.100 0.109 0.000 0.914 293 G HN 0.354 nan 8.290 nan 0.000 0.317 294 E N 1.661 121.921 120.200 0.100 0.000 2.417 294 E HA 0.415 4.765 4.350 0.000 0.000 0.261 294 E C 1.329 177.994 176.600 0.108 0.000 1.000 294 E CA -0.053 56.400 56.400 0.088 0.000 0.919 294 E CB 0.912 30.650 29.700 0.064 0.000 0.955 294 E HN 1.057 nan 8.360 nan 0.000 0.455 295 G N 4.718 113.579 108.800 0.102 0.000 2.660 295 G HA2 -0.419 3.541 3.960 0.000 0.000 0.338 295 G HA3 -0.419 3.541 3.960 0.000 0.000 0.338 295 G C 0.404 175.333 174.900 0.049 0.000 1.336 295 G CA 0.733 45.887 45.100 0.089 0.000 0.990 295 G HN 0.908 nan 8.290 nan 0.000 0.537 296 D N 0.891 121.207 120.400 -0.139 0.000 2.342 296 D HA 0.096 4.736 4.640 0.000 0.000 0.221 296 D C 0.465 176.972 176.300 0.345 0.000 1.101 296 D CA 0.032 54.004 54.000 -0.048 0.000 0.837 296 D CB -0.035 40.489 40.800 -0.459 0.000 0.938 296 D HN 0.533 nan 8.370 nan 0.000 0.508 297 K N 1.205 121.737 120.400 0.220 0.000 2.436 297 K HA 0.214 4.534 4.320 0.000 0.000 0.282 297 K C 0.305 177.039 176.600 0.223 0.000 1.044 297 K CA 0.033 56.437 56.287 0.195 0.000 1.028 297 K CB 1.459 34.025 32.500 0.110 0.000 0.919 297 K HN 0.104 nan 8.250 nan 0.000 0.474 298 V N -0.243 119.810 119.914 0.232 0.000 3.078 298 V HA 0.667 4.788 4.120 0.000 0.000 0.311 298 V C -0.940 175.236 176.094 0.136 0.000 1.138 298 V CA -1.081 61.317 62.300 0.163 0.000 1.007 298 V CB 2.154 34.085 31.823 0.181 0.000 1.045 298 V HN 0.763 nan 8.190 nan 0.000 0.432 299 K N 1.377 121.724 120.400 -0.087 0.000 2.523 299 K HA 0.634 4.954 4.320 0.000 0.000 0.257 299 K C -0.799 175.446 176.600 -0.591 0.000 0.932 299 K CA -0.418 55.694 56.287 -0.291 0.000 0.812 299 K CB 2.112 34.372 32.500 -0.400 0.000 1.326 299 K HN 1.200 nan 8.250 nan 0.000 0.433 300 C N 3.528 122.461 119.300 -0.613 0.000 2.639 300 C HA 0.315 4.776 4.460 0.000 0.000 0.360 300 C C 1.573 176.379 174.990 -0.307 0.000 1.351 300 C CA -0.259 58.327 59.018 -0.721 0.000 2.408 300 C CB -0.424 26.858 27.740 -0.765 0.000 2.517 300 C HN 0.902 nan 8.230 nan 0.000 0.696 301 F N 0.303 120.112 119.950 -0.237 0.000 2.694 301 F HA 0.296 4.823 4.527 0.000 0.000 0.292 301 F C 1.888 177.656 175.800 -0.053 0.000 1.121 301 F CA 0.989 58.965 58.000 -0.040 0.000 1.352 301 F CB -0.648 38.345 39.000 -0.011 0.000 1.107 301 F HN 0.713 nan 8.300 nan 0.000 0.597 302 H N 0.363 118.843 119.070 -0.983 0.000 2.750 302 H HA 0.209 4.765 4.556 0.000 0.000 0.263 302 H C 1.342 176.474 175.328 -0.326 0.000 0.964 302 H CA 1.069 56.652 56.048 -0.775 0.000 1.205 302 H CB 0.570 29.716 29.762 -1.026 0.000 1.454 302 H HN 0.455 nan 8.280 nan 0.000 0.503 303 C N -2.028 117.208 119.300 -0.107 0.000 3.724 303 C HA 0.544 5.004 4.460 0.000 0.000 0.327 303 C C 1.419 176.307 174.990 -0.169 0.000 1.490 303 C CA 0.315 59.298 59.018 -0.059 0.000 1.825 303 C CB -0.336 27.400 27.740 -0.006 0.000 2.613 303 C HN 0.537 nan 8.230 nan 0.000 0.692 304 G N 1.481 110.148 108.800 -0.221 0.000 2.371 304 G HA2 0.153 4.113 3.960 0.000 0.000 0.299 304 G HA3 0.153 4.113 3.960 0.000 0.000 0.299 304 G C 0.360 175.024 174.900 -0.394 0.000 1.014 304 G CA 0.362 45.325 45.100 -0.227 0.000 1.097 304 G HN 1.411 nan 8.290 nan 0.000 0.512 305 G N -0.296 108.093 108.800 -0.686 0.000 2.339 305 G HA2 0.716 4.677 3.960 0.000 0.000 0.287 305 G HA3 0.716 4.677 3.960 0.000 0.000 0.287 305 G C 0.525 175.039 174.900 -0.643 0.000 1.163 305 G CA 0.306 44.590 45.100 -1.360 0.000 0.872 305 G HN 1.108 nan 8.290 nan 0.000 0.464 306 G N 0.184 108.791 108.800 -0.321 0.000 2.367 306 G HA2 0.572 4.532 3.960 0.000 0.000 0.314 306 G HA3 0.572 4.532 3.960 0.000 0.000 0.314 306 G C -1.325 173.630 174.900 0.092 0.000 1.130 306 G CA -0.398 44.684 45.100 -0.030 0.000 0.864 306 G HN 0.541 nan 8.290 nan 0.000 0.486 307 L N 0.846 122.113 121.223 0.073 0.000 2.493 307 L HA 0.732 5.072 4.340 0.000 0.000 0.265 307 L C -0.118 176.701 176.870 -0.086 0.000 0.954 307 L CA -0.335 54.455 54.840 -0.084 0.000 0.844 307 L CB 2.160 44.189 42.059 -0.050 0.000 1.302 307 L HN 0.684 nan 8.230 nan 0.000 0.405 308 T N 1.087 115.448 114.554 -0.321 0.000 2.821 308 T HA 0.425 4.775 4.350 0.000 0.000 0.306 308 T C -0.792 173.708 174.700 -0.334 0.000 1.313 308 T CA -0.383 61.605 62.100 -0.188 0.000 1.012 308 T CB 2.102 70.922 68.868 -0.079 0.000 1.298 308 T HN 0.611 nan 8.240 nan 0.000 0.502 309 D N -0.428 119.881 120.400 -0.153 0.000 2.988 309 D HA -0.127 4.513 4.640 0.000 0.000 0.221 309 D C -1.054 175.192 176.300 -0.090 0.000 1.122 309 D CA 0.307 54.240 54.000 -0.112 0.000 0.821 309 D CB -1.358 39.363 40.800 -0.131 0.000 1.098 309 D HN 0.546 nan 8.370 nan 0.000 0.433 310 W N 2.135 123.415 121.300 -0.033 0.000 2.613 310 W HA 0.083 4.743 4.660 0.000 0.000 0.342 310 W C 1.337 177.879 176.519 0.038 0.000 1.416 310 W CA -0.152 57.201 57.345 0.014 0.000 1.335 310 W CB 0.371 29.855 29.460 0.040 0.000 1.396 310 W HN -0.135 nan 8.180 nan 0.000 0.572 311 K N 4.705 125.233 120.400 0.215 0.000 2.120 311 K HA 0.127 4.447 4.320 0.000 0.000 0.245 311 K C -1.333 175.388 176.600 0.202 0.000 1.024 311 K CA -1.375 55.014 56.287 0.169 0.000 0.906 311 K CB -0.042 32.523 32.500 0.110 0.000 1.051 311 K HN 0.098 nan 8.250 nan 0.000 0.491 312 P HA -0.013 nan 4.420 nan 0.000 0.245 312 P C 0.483 177.858 177.300 0.125 0.000 1.212 312 P CA 0.672 63.855 63.100 0.138 0.000 0.774 312 P CB 0.198 31.960 31.700 0.103 0.000 0.999 313 S N -2.615 113.164 115.700 0.131 0.000 2.780 313 S HA 0.217 4.687 4.470 0.000 0.000 0.248 313 S C 0.266 174.950 174.600 0.139 0.000 1.036 313 S CA -0.450 57.819 58.200 0.114 0.000 1.061 313 S CB -0.286 62.966 63.200 0.086 0.000 1.037 313 S HN -0.024 nan 8.310 nan 0.000 0.584 314 E N 2.171 122.488 120.200 0.194 0.000 2.174 314 E HA 0.373 4.724 4.350 0.000 0.000 0.282 314 E C -1.359 175.414 176.600 0.288 0.000 0.992 314 E CA -0.459 56.083 56.400 0.236 0.000 0.803 314 E CB 1.064 30.916 29.700 0.254 0.000 1.090 314 E HN 0.312 nan 8.360 nan 0.000 0.396 315 D N 4.677 125.229 120.400 0.253 0.000 2.280 315 D HA 0.144 4.784 4.640 0.000 0.000 0.243 315 D C -1.839 174.657 176.300 0.326 0.000 1.129 315 D CA -2.324 51.829 54.000 0.255 0.000 0.848 315 D CB 1.313 42.256 40.800 0.238 0.000 1.107 315 D HN 0.059 nan 8.370 nan 0.000 0.471 316 P HA -0.216 nan 4.420 nan 0.000 0.222 316 P C 0.887 178.363 177.300 0.293 0.000 1.159 316 P CA 1.709 64.919 63.100 0.184 0.000 0.920 316 P CB -0.051 31.565 31.700 -0.140 0.000 0.793 317 W N -0.087 121.397 121.300 0.307 0.000 2.358 317 W HA -0.113 4.547 4.660 0.000 0.000 0.303 317 W C 2.661 179.437 176.519 0.429 0.000 1.208 317 W CA 1.041 58.581 57.345 0.326 0.000 1.274 317 W CB -0.723 28.814 29.460 0.129 0.000 1.138 317 W HN 0.056 nan 8.180 nan 0.000 0.515 318 E N 0.294 120.841 120.200 0.578 0.000 2.051 318 E HA -0.248 4.102 4.350 0.000 0.000 0.192 318 E C 1.967 178.724 176.600 0.262 0.000 0.991 318 E CA 1.340 57.961 56.400 0.368 0.000 0.799 318 E CB -0.150 29.699 29.700 0.248 0.000 0.748 318 E HN 0.281 nan 8.360 nan 0.000 0.449 319 Q N -0.408 119.572 119.800 0.300 0.000 2.119 319 Q HA -0.164 4.177 4.340 0.000 0.000 0.201 319 Q C 2.040 178.285 176.000 0.408 0.000 0.972 319 Q CA 1.353 57.313 55.803 0.261 0.000 0.847 319 Q CB -0.622 28.246 28.738 0.217 0.000 0.903 319 Q HN 0.577 nan 8.270 nan 0.000 0.433 320 H N 0.222 119.566 119.070 0.458 0.000 2.421 320 H HA -0.052 4.504 4.556 0.000 0.000 0.298 320 H C 1.750 177.340 175.328 0.436 0.000 1.087 320 H CA 1.494 57.879 56.048 0.562 0.000 1.330 320 H CB 0.335 30.412 29.762 0.524 0.000 1.388 320 H HN 0.289 nan 8.280 nan 0.000 0.526 321 A N 0.037 123.161 122.820 0.507 0.000 1.984 321 A HA -0.001 4.319 4.320 0.000 0.000 0.214 321 A C 2.125 179.771 177.584 0.103 0.000 1.173 321 A CA 0.725 52.975 52.037 0.356 0.000 0.673 321 A CB -0.192 19.004 19.000 0.328 0.000 0.830 321 A HN 0.360 nan 8.150 nan 0.000 0.453 322 K N -1.365 118.929 120.400 -0.176 0.000 2.097 322 K HA -0.177 4.144 4.320 0.000 0.000 0.206 322 K C 1.473 177.676 176.600 -0.661 0.000 1.049 322 K CA 1.896 57.763 56.287 -0.700 0.000 0.933 322 K CB -0.204 31.746 32.500 -0.917 0.000 0.717 322 K HN 0.711 nan 8.250 nan 0.000 0.442 323 W N -1.771 119.453 121.300 -0.127 0.000 2.893 323 W HA 0.167 4.827 4.660 0.000 0.000 0.253 323 W C 0.058 176.204 176.519 -0.623 0.000 1.171 323 W CA -0.562 56.513 57.345 -0.449 0.000 1.480 323 W CB 0.581 29.637 29.460 -0.673 0.000 0.963 323 W HN -0.137 nan 8.180 nan 0.000 0.637 324 Y N 0.974 121.458 120.300 0.306 0.000 2.495 324 Y HA 0.269 4.819 4.550 0.000 0.000 0.362 324 Y C -1.762 174.295 175.900 0.262 0.000 0.956 324 Y CA -2.000 56.231 58.100 0.218 0.000 1.127 324 Y CB 0.112 38.628 38.460 0.093 0.000 1.173 324 Y HN -0.202 nan 8.280 nan 0.000 0.639 325 P HA -0.089 nan 4.420 nan 0.000 0.223 325 P C 1.605 179.022 177.300 0.195 0.000 1.151 325 P CA 1.306 64.567 63.100 0.267 0.000 0.787 325 P CB 0.368 32.161 31.700 0.156 0.000 0.788 326 G N -0.038 108.864 108.800 0.169 0.000 2.484 326 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 326 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 326 G C 0.529 175.505 174.900 0.126 0.000 1.130 326 G CA -0.061 45.112 45.100 0.122 0.000 0.784 326 G HN 0.413 nan 8.290 nan 0.000 0.543 327 C N 1.732 121.143 119.300 0.186 0.000 2.271 327 C HA 0.058 4.519 4.460 0.000 0.000 0.397 327 C C 2.157 177.151 174.990 0.006 0.000 1.533 327 C CA 0.002 59.106 59.018 0.144 0.000 1.433 327 C CB -0.508 27.418 27.740 0.309 0.000 2.511 327 C HN 0.525 nan 8.230 nan 0.000 0.610 328 K N 3.630 123.951 120.400 -0.132 0.000 2.283 328 K HA -0.133 4.187 4.320 0.000 0.000 0.202 328 K C 1.453 177.889 176.600 -0.273 0.000 1.048 328 K CA 1.483 57.652 56.287 -0.196 0.000 0.948 328 K CB -0.164 32.244 32.500 -0.154 0.000 0.742 328 K HN 0.962 nan 8.250 nan 0.000 0.458 329 Y N 1.305 121.249 120.300 -0.593 0.000 2.130 329 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 329 Y C 2.020 177.850 175.900 -0.118 0.000 1.124 329 Y CA 1.212 59.094 58.100 -0.363 0.000 1.118 329 Y CB -0.769 37.432 38.460 -0.432 0.000 0.994 329 Y HN -0.028 nan 8.280 nan 0.000 0.497 330 L N 0.650 121.689 121.223 -0.306 0.000 1.997 330 L HA -0.300 4.040 4.340 0.000 0.000 0.227 330 L C 2.516 179.311 176.870 -0.125 0.000 1.087 330 L CA 2.424 57.137 54.840 -0.212 0.000 0.797 330 L CB -1.403 40.623 42.059 -0.055 0.000 0.902 330 L HN 0.530 nan 8.230 nan 0.000 0.441 331 L N -0.400 120.789 121.223 -0.057 0.000 2.051 331 L HA -0.257 4.083 4.340 0.000 0.000 0.214 331 L C 1.838 178.665 176.870 -0.073 0.000 1.076 331 L CA 2.004 56.825 54.840 -0.032 0.000 0.758 331 L CB -0.439 41.614 42.059 -0.010 0.000 0.890 331 L HN 0.407 nan 8.230 nan 0.000 0.433 332 E N -1.065 119.076 120.200 -0.098 0.000 2.335 332 E HA -0.009 4.341 4.350 0.000 0.000 0.191 332 E C 0.895 177.415 176.600 -0.133 0.000 1.077 332 E CA -0.152 56.200 56.400 -0.080 0.000 1.010 332 E CB 0.223 29.908 29.700 -0.024 0.000 1.141 332 E HN 0.547 nan 8.360 nan 0.000 0.452 333 Q N -0.836 118.831 119.800 -0.222 0.000 2.279 333 Q HA 0.133 4.473 4.340 0.000 0.000 0.261 333 Q C 1.068 176.830 176.000 -0.396 0.000 0.796 333 Q CA 0.377 55.994 55.803 -0.310 0.000 0.971 333 Q CB 0.935 29.424 28.738 -0.415 0.000 1.179 333 Q HN 0.068 nan 8.270 nan 0.000 0.505 334 K N -0.318 119.883 120.400 -0.332 0.000 2.567 334 K HA 0.312 4.632 4.320 0.000 0.000 0.218 334 K C 0.636 177.171 176.600 -0.109 0.000 1.440 334 K CA 0.751 56.823 56.287 -0.359 0.000 0.995 334 K CB 2.231 34.355 32.500 -0.626 0.000 1.186 334 K HN 0.200 nan 8.250 nan 0.000 0.593 335 G N 2.349 111.116 108.800 -0.055 0.000 2.781 335 G HA2 -0.288 3.672 3.960 0.000 0.000 0.683 335 G HA3 -0.288 3.672 3.960 0.000 0.000 0.683 335 G C 0.394 175.324 174.900 0.050 0.000 1.390 335 G CA -0.034 45.063 45.100 -0.004 0.000 0.850 335 G HN 0.134 nan 8.290 nan 0.000 0.557 336 Q N -0.075 119.746 119.800 0.035 0.000 2.152 336 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 336 Q C 2.351 178.382 176.000 0.051 0.000 0.985 336 Q CA 2.132 57.960 55.803 0.041 0.000 0.863 336 Q CB -0.069 28.682 28.738 0.022 0.000 0.904 336 Q HN 0.661 nan 8.270 nan 0.000 0.422 337 E N 0.180 120.409 120.200 0.047 0.000 2.017 337 E HA -0.201 4.149 4.350 0.000 0.000 0.193 337 E C 1.585 178.219 176.600 0.057 0.000 0.997 337 E CA 1.233 57.657 56.400 0.041 0.000 0.804 337 E CB -0.452 29.267 29.700 0.032 0.000 0.757 337 E HN 0.421 nan 8.360 nan 0.000 0.448 338 Y N 0.767 121.053 120.300 -0.023 0.000 2.081 338 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 338 Y C 2.020 177.934 175.900 0.025 0.000 1.163 338 Y CA 2.029 60.117 58.100 -0.020 0.000 1.135 338 Y CB -0.439 37.984 38.460 -0.062 0.000 0.970 338 Y HN 0.032 nan 8.280 nan 0.000 0.498 339 I N 0.514 121.160 120.570 0.126 0.000 2.091 339 I HA -0.433 3.737 4.170 0.000 0.000 0.239 339 I C 2.167 178.315 176.117 0.051 0.000 1.061 339 I CA 1.843 63.208 61.300 0.108 0.000 1.317 339 I CB -0.650 37.462 38.000 0.186 0.000 1.031 339 I HN 0.325 nan 8.210 nan 0.000 0.401 340 N N 0.956 119.683 118.700 0.044 0.000 2.104 340 N HA -0.183 4.557 4.740 0.000 0.000 0.190 340 N C 1.552 177.060 175.510 -0.002 0.000 1.024 340 N CA 1.309 54.382 53.050 0.039 0.000 0.853 340 N CB -0.740 37.757 38.487 0.017 0.000 1.008 340 N HN 0.355 nan 8.380 nan 0.000 0.424 341 N N 0.910 119.564 118.700 -0.077 0.000 2.272 341 N HA -0.062 4.678 4.740 0.000 0.000 0.185 341 N C 1.497 176.903 175.510 -0.173 0.000 1.014 341 N CA 0.454 53.430 53.050 -0.123 0.000 0.870 341 N CB -0.124 38.271 38.487 -0.154 0.000 0.975 341 N HN 0.304 nan 8.380 nan 0.000 0.433 342 I N -0.599 119.831 120.570 -0.233 0.000 2.617 342 I HA -0.122 4.048 4.170 0.000 0.000 0.256 342 I C 1.079 177.119 176.117 -0.129 0.000 1.167 342 I CA 1.107 62.263 61.300 -0.239 0.000 1.469 342 I CB -0.852 36.955 38.000 -0.320 0.000 1.098 342 I HN 0.177 nan 8.210 nan 0.000 0.436 343 H N -0.318 118.729 119.070 -0.038 0.000 2.575 343 H HA 0.266 4.822 4.556 0.000 0.000 0.267 343 H C 1.906 177.226 175.328 -0.014 0.000 0.966 343 H CA 0.112 56.151 56.048 -0.016 0.000 1.165 343 H CB 0.560 30.289 29.762 -0.055 0.000 1.433 343 H HN 0.114 nan 8.280 nan 0.000 0.544 344 L N -0.838 120.421 121.223 0.059 0.000 2.567 344 L HA 0.033 4.373 4.340 0.000 0.000 0.225 344 L C 1.847 178.707 176.870 -0.017 0.000 1.119 344 L CA 0.727 55.577 54.840 0.017 0.000 0.871 344 L CB 0.416 42.473 42.059 -0.005 0.000 1.036 344 L HN 0.234 nan 8.230 nan 0.000 0.459 345 T N -2.527 111.997 114.554 -0.050 0.000 2.999 345 T HA -0.008 4.342 4.350 0.000 0.000 0.247 345 T C 1.658 176.251 174.700 -0.178 0.000 1.012 345 T CA 0.327 62.351 62.100 -0.126 0.000 1.048 345 T CB 0.030 68.783 68.868 -0.191 0.000 1.020 345 T HN 0.280 nan 8.240 nan 0.000 0.478 346 H N 0.939 119.942 119.070 -0.112 0.000 2.387 346 H HA 0.028 4.584 4.556 0.001 0.000 0.299 346 H C 2.612 177.898 175.328 -0.070 0.000 1.099 346 H CA 2.028 58.011 56.048 -0.108 0.000 1.315 346 H CB -0.012 29.653 29.762 -0.163 0.000 1.380 346 H HN 0.271 nan 8.280 nan 0.000 0.513 347 S N 0.274 116.012 115.700 0.063 0.000 2.368 347 S HA -0.145 4.325 4.470 0.000 0.000 0.225 347 S C 2.160 176.761 174.600 0.002 0.000 1.030 347 S CA 1.049 59.266 58.200 0.028 0.000 0.999 347 S CB -0.330 62.885 63.200 0.024 0.000 0.844 347 S HN 0.300 nan 8.310 nan 0.000 0.459 348 L N 1.619 122.830 121.223 -0.018 0.000 1.994 348 L HA -0.119 4.221 4.340 0.000 0.000 0.208 348 L C 2.661 179.512 176.870 -0.032 0.000 1.071 348 L CA 1.562 56.384 54.840 -0.030 0.000 0.745 348 L CB -0.379 41.652 42.059 -0.046 0.000 0.892 348 L HN 0.272 nan 8.230 nan 0.000 0.431 349 E N -0.115 120.057 120.200 -0.047 0.000 2.108 349 E HA -0.341 4.009 4.350 0.000 0.000 0.203 349 E C 1.999 178.589 176.600 -0.016 0.000 1.022 349 E CA 2.262 58.638 56.400 -0.041 0.000 0.823 349 E CB -0.078 29.588 29.700 -0.056 0.000 0.744 349 E HN 0.608 nan 8.360 nan 0.000 0.456 350 E N -0.270 119.927 120.200 -0.004 0.000 2.051 350 E HA -0.198 4.152 4.350 0.000 0.000 0.192 350 E C 2.248 178.846 176.600 -0.003 0.000 0.991 350 E CA 1.238 57.639 56.400 0.001 0.000 0.799 350 E CB -0.242 29.462 29.700 0.007 0.000 0.748 350 E HN 0.282 nan 8.360 nan 0.000 0.449 351 C N 0.640 119.936 119.300 -0.006 0.000 2.425 351 C HA -0.068 4.392 4.460 0.000 0.000 0.277 351 C C 2.389 177.374 174.990 -0.009 0.000 1.280 351 C CA 0.485 59.499 59.018 -0.007 0.000 1.744 351 C CB -0.928 26.807 27.740 -0.008 0.000 1.989 351 C HN 0.394 nan 8.230 nan 0.000 0.491 352 L N 0.701 121.917 121.223 -0.013 0.000 2.376 352 L HA 0.000 4.340 4.340 0.000 0.000 0.219 352 L C 1.377 178.241 176.870 -0.010 0.000 1.133 352 L CA 1.074 55.905 54.840 -0.014 0.000 0.816 352 L CB -0.186 41.861 42.059 -0.020 0.000 0.933 352 L HN 0.309 nan 8.230 nan 0.000 0.449 353 V N -2.032 117.877 119.914 -0.008 0.000 3.006 353 V HA 0.142 4.262 4.120 0.000 0.000 0.357 353 V C 1.574 177.666 176.094 -0.003 0.000 1.377 353 V CA -0.147 62.150 62.300 -0.005 0.000 1.198 353 V CB 0.270 32.091 31.823 -0.004 0.000 1.216 353 V HN 0.251 nan 8.190 nan 0.000 0.520 354 R N 0.500 120.998 120.500 -0.003 0.000 2.052 354 R HA 0.069 4.409 4.340 0.000 0.000 0.226 354 R C 1.179 177.478 176.300 -0.002 0.000 1.145 354 R CA 1.311 57.410 56.100 -0.002 0.000 0.952 354 R CB -0.206 30.092 30.300 -0.002 0.000 0.847 354 R HN 0.489 nan 8.270 nan 0.000 0.431 355 T N 0.000 114.552 114.554 -0.003 0.000 3.816 355 T HA 0.000 4.350 4.350 0.000 0.000 0.228 355 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 355 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658