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 3jv5_1_D DATA FIRST_RESID 226 DATA SEQUENCE SNLKISRMDK TAGSVRGGDE VYLLCDKVQK DDIEVRFYED DENGWQAFGD DATA SEQUENCE FSPTDVHKQY AIVFRTPPYH KMKIERPVTV FLQLKRKRGG DVSDSKQFTY DATA SEQUENCE YP 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 226 S HA 0.000 nan 4.470 nan 0.000 0.327 226 S C 0.000 174.605 174.600 0.008 0.000 1.055 226 S CA 0.000 58.201 58.200 0.001 0.000 1.107 226 S CB 0.000 63.205 63.200 0.009 0.000 0.593 227 N N 1.273 119.980 118.700 0.012 0.000 1.545 227 N HA -0.125 4.618 4.740 0.005 0.000 0.377 227 N C -0.648 174.875 175.510 0.021 0.000 1.173 227 N CA 0.794 53.854 53.050 0.017 0.000 0.786 227 N CB -0.696 37.805 38.487 0.022 0.000 0.999 227 N HN 0.555 nan 8.380 nan 0.000 0.543 228 L N 2.878 124.111 121.223 0.018 0.000 2.385 228 L HA 0.123 4.466 4.340 0.005 0.000 0.281 228 L C 0.925 177.814 176.870 0.031 0.000 1.106 228 L CA 0.019 54.873 54.840 0.022 0.000 0.856 228 L CB 0.084 42.153 42.059 0.018 0.000 1.186 228 L HN 0.414 nan 8.230 nan 0.000 0.453 229 K N 4.076 124.500 120.400 0.040 0.000 2.507 229 K HA 0.541 4.864 4.320 0.005 0.000 0.251 229 K C -1.005 175.625 176.600 0.051 0.000 0.943 229 K CA -0.670 55.644 56.287 0.044 0.000 0.794 229 K CB 1.974 34.500 32.500 0.045 0.000 1.188 229 K HN 0.385 nan 8.250 nan 0.000 0.428 230 I N 3.779 124.379 120.570 0.050 0.000 2.294 230 I HA 0.017 4.190 4.170 0.005 0.000 0.295 230 I C 0.747 176.896 176.117 0.054 0.000 1.098 230 I CA -0.176 61.156 61.300 0.054 0.000 1.277 230 I CB 1.121 39.151 38.000 0.050 0.000 1.434 230 I HN 0.810 nan 8.210 nan 0.000 0.498 231 S N 5.974 121.710 115.700 0.060 0.000 2.412 231 S HA 0.133 4.606 4.470 0.005 0.000 0.199 231 S C 1.023 175.653 174.600 0.050 0.000 1.099 231 S CA 0.645 58.877 58.200 0.054 0.000 1.243 231 S CB 0.144 63.380 63.200 0.060 0.000 0.996 231 S HN 0.560 nan 8.310 nan 0.000 0.402 232 R N -0.035 120.498 120.500 0.054 0.000 2.782 232 R HA 0.661 5.004 4.340 0.005 0.000 0.258 232 R C -0.644 175.691 176.300 0.057 0.000 1.055 232 R CA -0.333 55.796 56.100 0.049 0.000 1.065 232 R CB 1.190 31.517 30.300 0.045 0.000 1.172 232 R HN 0.379 nan 8.270 nan 0.000 0.510 233 M N 1.244 120.873 119.600 0.049 0.000 2.284 233 M HA 0.091 4.574 4.480 0.005 0.000 0.281 233 M C -0.452 175.871 176.300 0.038 0.000 1.083 233 M CA -0.449 54.881 55.300 0.051 0.000 0.965 233 M CB 1.875 34.504 32.600 0.050 0.000 1.717 233 M HN 0.586 nan 8.290 nan 0.000 0.479 234 D N 3.650 124.073 120.400 0.038 0.000 2.144 234 D HA -0.136 4.507 4.640 0.005 0.000 0.247 234 D C -0.105 176.201 176.300 0.009 0.000 1.166 234 D CA 2.007 56.011 54.000 0.006 0.000 1.014 234 D CB 0.254 41.056 40.800 0.004 0.000 1.532 234 D HN 0.650 nan 8.370 nan 0.000 0.551 235 K N -1.166 119.248 120.400 0.023 0.000 2.156 235 K HA 0.402 4.725 4.320 0.005 0.000 0.271 235 K C -0.091 176.593 176.600 0.139 0.000 0.995 235 K CA -0.245 56.082 56.287 0.067 0.000 0.890 235 K CB 1.626 34.176 32.500 0.084 0.000 1.073 235 K HN 0.215 nan 8.250 nan 0.000 0.454 236 T N -1.293 113.337 114.554 0.128 0.000 3.215 236 T HA 0.468 4.820 4.350 0.005 0.000 0.271 236 T C 0.015 174.740 174.700 0.040 0.000 1.012 236 T CA -0.278 61.921 62.100 0.165 0.000 0.899 236 T CB 0.134 69.036 68.868 0.057 0.000 1.089 236 T HN 0.705 nan 8.240 nan 0.000 0.552 237 A N -0.624 122.181 122.820 -0.025 0.000 2.605 237 A HA 0.893 5.216 4.320 0.005 0.000 0.294 237 A C -0.247 177.196 177.584 -0.235 0.000 1.062 237 A CA -0.373 51.322 52.037 -0.570 0.000 0.682 237 A CB 1.115 19.897 19.000 -0.363 0.000 1.278 237 A HN 0.898 nan 8.150 nan 0.000 0.410 238 G N -0.603 107.899 108.800 -0.496 0.000 2.554 238 G HA2 0.645 4.608 3.960 0.005 0.000 0.306 238 G HA3 0.645 4.608 3.960 0.005 0.000 0.306 238 G C -0.264 174.668 174.900 0.053 0.000 1.320 238 G CA 0.382 45.510 45.100 0.047 0.000 0.800 238 G HN 1.566 nan 8.290 nan 0.000 0.481 239 S N -1.866 113.959 115.700 0.208 0.000 2.608 239 S HA 0.287 4.760 4.470 0.005 0.000 0.261 239 S C 1.484 176.289 174.600 0.340 0.000 1.314 239 S CA 0.097 58.431 58.200 0.224 0.000 0.992 239 S CB 1.150 64.453 63.200 0.172 0.000 0.935 239 S HN 0.808 nan 8.310 nan 0.000 0.564 240 V N 3.499 123.547 119.914 0.224 0.000 2.788 240 V HA -0.022 4.101 4.120 0.005 0.000 0.251 240 V C 2.226 178.369 176.094 0.081 0.000 1.068 240 V CA 1.637 63.992 62.300 0.090 0.000 1.090 240 V CB -0.892 30.870 31.823 -0.100 0.000 0.710 240 V HN 0.895 nan 8.190 nan 0.000 0.467 241 R N 1.453 122.017 120.500 0.106 0.000 2.357 241 R HA 0.264 4.607 4.340 0.005 0.000 0.202 241 R C 1.219 177.597 176.300 0.130 0.000 1.047 241 R CA 0.754 56.908 56.100 0.090 0.000 1.034 241 R CB -0.697 29.648 30.300 0.076 0.000 0.875 241 R HN 0.409 nan 8.270 nan 0.000 0.473 242 G N 0.191 109.117 108.800 0.209 0.000 2.641 242 G HA2 -0.108 3.855 3.960 0.005 0.000 0.254 242 G HA3 -0.108 3.855 3.960 0.005 0.000 0.254 242 G C 0.641 175.636 174.900 0.159 0.000 1.315 242 G CA 0.087 45.321 45.100 0.224 0.000 0.907 242 G HN 1.073 nan 8.290 nan 0.000 0.572 243 G N -1.638 107.240 108.800 0.130 0.000 2.143 243 G HA2 -0.119 3.844 3.960 0.005 0.000 0.248 243 G HA3 -0.119 3.844 3.960 0.005 0.000 0.248 243 G C -0.018 174.939 174.900 0.095 0.000 0.991 243 G CA 1.235 46.399 45.100 0.107 0.000 0.689 243 G HN 1.320 nan 8.290 nan 0.000 0.522 244 D N 0.831 121.290 120.400 0.099 0.000 2.411 244 D HA 0.419 5.062 4.640 0.005 0.000 0.225 244 D C 0.526 176.824 176.300 -0.003 0.000 1.156 244 D CA -0.189 53.858 54.000 0.078 0.000 0.874 244 D CB 0.759 41.646 40.800 0.144 0.000 1.034 244 D HN 0.466 nan 8.370 nan 0.000 0.502 245 E N 1.802 122.006 120.200 0.007 0.000 2.529 245 E HA 0.110 4.463 4.350 0.005 0.000 0.259 245 E C -0.957 175.595 176.600 -0.079 0.000 0.966 245 E CA 0.098 56.482 56.400 -0.027 0.000 0.937 245 E CB 0.502 30.241 29.700 0.065 0.000 0.923 245 E HN 0.117 nan 8.360 nan 0.000 0.468 246 V N 5.502 125.244 119.914 -0.287 0.000 2.638 246 V HA 0.213 4.336 4.120 0.005 0.000 0.306 246 V C -1.181 174.795 176.094 -0.195 0.000 1.052 246 V CA -0.831 61.293 62.300 -0.292 0.000 0.885 246 V CB 1.343 32.810 31.823 -0.594 0.000 0.999 246 V HN 0.564 nan 8.190 nan 0.000 0.424 247 Y N 4.475 124.638 120.300 -0.228 0.000 2.326 247 Y HA 0.697 5.249 4.550 0.004 0.000 0.337 247 Y C -0.159 175.689 175.900 -0.085 0.000 1.023 247 Y CA -0.984 57.036 58.100 -0.133 0.000 1.143 247 Y CB 1.572 39.986 38.460 -0.078 0.000 1.183 247 Y HN 0.487 nan 8.280 nan 0.000 0.485 248 L N 4.965 126.226 121.223 0.064 0.000 2.381 248 L HA 0.564 4.907 4.340 0.005 0.000 0.274 248 L C -1.446 175.477 176.870 0.089 0.000 0.988 248 L CA -0.562 54.332 54.840 0.091 0.000 0.824 248 L CB 1.167 43.320 42.059 0.157 0.000 1.263 248 L HN 0.502 nan 8.230 nan 0.000 0.410 249 L N 4.735 126.014 121.223 0.093 0.000 2.325 249 L HA 0.738 5.081 4.340 0.005 0.000 0.279 249 L C -0.115 176.813 176.870 0.097 0.000 1.054 249 L CA -0.619 54.282 54.840 0.102 0.000 0.804 249 L CB 1.401 43.517 42.059 0.095 0.000 1.200 249 L HN 0.897 nan 8.230 nan 0.000 0.436 250 C N -1.014 118.360 119.300 0.122 0.000 3.276 250 C HA 0.517 4.979 4.460 0.005 0.000 0.370 250 C C -0.932 174.170 174.990 0.186 0.000 1.624 250 C CA -0.983 58.104 59.018 0.115 0.000 1.179 250 C CB 1.878 29.663 27.740 0.074 0.000 1.909 250 C HN 0.770 nan 8.230 nan 0.000 0.434 251 D N 0.679 121.168 120.400 0.149 0.000 2.181 251 D HA 0.252 4.895 4.640 0.005 0.000 0.248 251 D C -0.594 175.754 176.300 0.080 0.000 1.020 251 D CA -0.051 54.073 54.000 0.205 0.000 0.891 251 D CB 1.257 42.134 40.800 0.129 0.000 1.187 251 D HN 0.540 nan 8.370 nan 0.000 0.443 252 K N 0.766 121.168 120.400 0.003 0.000 2.456 252 K HA -0.119 4.204 4.320 0.005 0.000 0.254 252 K C -0.306 176.179 176.600 -0.191 0.000 1.032 252 K CA 0.843 56.933 56.287 -0.328 0.000 1.133 252 K CB -0.064 32.340 32.500 -0.160 0.000 0.755 252 K HN 0.315 nan 8.250 nan 0.000 0.469 253 V N 0.303 120.074 119.914 -0.238 0.000 2.969 253 V HA 0.265 4.388 4.120 0.005 0.000 0.304 253 V C -0.710 175.314 176.094 -0.117 0.000 1.192 253 V CA -1.219 61.006 62.300 -0.124 0.000 0.962 253 V CB 1.985 33.762 31.823 -0.078 0.000 1.045 253 V HN 0.658 nan 8.190 nan 0.000 0.428 254 Q N 2.917 122.674 119.800 -0.071 0.000 2.288 254 Q HA 0.253 4.596 4.340 0.005 0.000 0.258 254 Q C 1.179 177.162 176.000 -0.027 0.000 0.957 254 Q CA 0.073 55.842 55.803 -0.057 0.000 0.919 254 Q CB 1.863 30.574 28.738 -0.046 0.000 1.185 254 Q HN 1.037 nan 8.270 nan 0.000 0.408 255 K N 3.413 123.801 120.400 -0.021 0.000 2.020 255 K HA -0.234 4.089 4.320 0.005 0.000 0.212 255 K C 0.677 177.288 176.600 0.017 0.000 1.050 255 K CA 1.825 58.126 56.287 0.023 0.000 0.929 255 K CB -0.036 32.474 32.500 0.017 0.000 0.714 255 K HN 0.483 nan 8.250 nan 0.000 0.443 256 D N 1.327 121.716 120.400 -0.018 0.000 2.084 256 D HA -0.139 4.503 4.640 0.005 0.000 0.194 256 D C 0.290 176.559 176.300 -0.052 0.000 0.990 256 D CA 1.322 55.297 54.000 -0.043 0.000 0.826 256 D CB -0.442 40.331 40.800 -0.045 0.000 0.971 256 D HN 0.313 nan 8.370 nan 0.000 0.453 257 D N -0.088 120.287 120.400 -0.041 0.000 2.558 257 D HA 0.333 4.976 4.640 0.005 0.000 0.221 257 D C -0.771 175.512 176.300 -0.027 0.000 1.143 257 D CA -0.098 53.875 54.000 -0.045 0.000 1.010 257 D CB -0.295 40.480 40.800 -0.042 0.000 1.068 257 D HN -0.088 nan 8.370 nan 0.000 0.511 258 I N 1.286 121.844 120.570 -0.020 0.000 2.768 258 I HA 0.316 4.489 4.170 0.005 0.000 0.298 258 I C -2.066 174.095 176.117 0.074 0.000 1.672 258 I CA -0.411 60.906 61.300 0.028 0.000 0.962 258 I CB 1.394 39.432 38.000 0.063 0.000 1.409 258 I HN 0.376 nan 8.210 nan 0.000 0.549 259 E N 4.384 124.650 120.200 0.110 0.000 2.392 259 E HA 0.578 4.931 4.350 0.005 0.000 0.281 259 E C -1.882 174.793 176.600 0.126 0.000 1.088 259 E CA -1.033 55.469 56.400 0.170 0.000 0.850 259 E CB 1.715 31.378 29.700 -0.063 0.000 1.267 259 E HN 0.265 nan 8.360 nan 0.000 0.438 260 V N 1.441 121.428 119.914 0.121 0.000 2.311 260 V HA 0.401 4.524 4.120 0.005 0.000 0.275 260 V C 0.039 176.261 176.094 0.213 0.000 1.022 260 V CA -0.588 61.702 62.300 -0.017 0.000 0.830 260 V CB 0.820 32.335 31.823 -0.513 0.000 1.012 260 V HN 0.568 nan 8.190 nan 0.000 0.452 261 R N 3.889 124.535 120.500 0.244 0.000 2.312 261 R HA 0.529 4.872 4.340 0.005 0.000 0.311 261 R C -1.338 175.120 176.300 0.264 0.000 1.004 261 R CA -0.467 55.817 56.100 0.307 0.000 0.902 261 R CB 0.752 31.211 30.300 0.264 0.000 1.073 261 R HN 0.452 nan 8.270 nan 0.000 0.457 262 F N 5.103 125.049 119.950 -0.006 0.000 2.399 262 F HA 0.389 4.919 4.527 0.005 0.000 0.334 262 F C -0.091 175.716 175.800 0.013 0.000 1.097 262 F CA -0.146 57.898 58.000 0.075 0.000 1.076 262 F CB 1.064 40.145 39.000 0.134 0.000 1.162 262 F HN 0.496 nan 8.300 nan 0.000 0.495 263 Y N -0.847 119.640 120.300 0.312 0.000 2.788 263 Y HA 0.710 5.263 4.550 0.005 0.000 0.335 263 Y C -1.982 174.291 175.900 0.622 0.000 1.287 263 Y CA -1.984 56.314 58.100 0.329 0.000 1.068 263 Y CB 1.301 39.835 38.460 0.122 0.000 1.340 263 Y HN 0.550 nan 8.280 nan 0.000 0.449 264 E N -0.142 120.473 120.200 0.692 0.000 2.349 264 E HA 0.266 4.618 4.350 0.005 0.000 0.290 264 E C -2.056 174.831 176.600 0.477 0.000 0.901 264 E CA -0.928 55.838 56.400 0.610 0.000 0.800 264 E CB 1.521 31.548 29.700 0.546 0.000 1.303 264 E HN 0.596 nan 8.360 nan 0.000 0.397 265 D N 2.120 122.755 120.400 0.392 0.000 2.745 265 D HA 0.123 4.766 4.640 0.005 0.000 0.229 265 D C -0.725 175.682 176.300 0.180 0.000 1.088 265 D CA -0.056 54.084 54.000 0.234 0.000 1.054 265 D CB 0.075 40.950 40.800 0.126 0.000 1.132 265 D HN 0.262 nan 8.370 nan 0.000 0.464 266 D N -0.311 120.202 120.400 0.189 0.000 2.564 266 D HA 0.145 4.788 4.640 0.005 0.000 0.273 266 D C 1.428 177.786 176.300 0.097 0.000 1.192 266 D CA -0.748 53.335 54.000 0.138 0.000 1.080 266 D CB 0.865 41.752 40.800 0.145 0.000 1.160 266 D HN -0.110 nan 8.370 nan 0.000 0.607 267 E N 0.170 120.411 120.200 0.069 0.000 2.051 267 E HA -0.170 4.183 4.350 0.005 0.000 0.192 267 E C 1.582 178.206 176.600 0.041 0.000 0.991 267 E CA 1.232 57.660 56.400 0.046 0.000 0.799 267 E CB -0.416 29.304 29.700 0.033 0.000 0.748 267 E HN 0.466 nan 8.360 nan 0.000 0.449 268 N N 0.106 118.829 118.700 0.039 0.000 2.013 268 N HA -0.143 4.599 4.740 0.005 0.000 0.195 268 N C 1.262 176.803 175.510 0.051 0.000 1.051 268 N CA 1.586 54.650 53.050 0.022 0.000 0.851 268 N CB -0.762 37.712 38.487 -0.021 0.000 1.044 268 N HN 0.198 nan 8.380 nan 0.000 0.422 269 G N -1.027 107.838 108.800 0.109 0.000 2.303 269 G HA2 -0.250 3.713 3.960 0.005 0.000 0.260 269 G HA3 -0.250 3.713 3.960 0.005 0.000 0.260 269 G C -0.535 174.458 174.900 0.155 0.000 1.106 269 G CA -0.165 45.018 45.100 0.138 0.000 0.900 269 G HN 0.635 nan 8.290 nan 0.000 0.495 270 W N 1.315 122.630 121.300 0.025 0.000 2.257 270 W HA 0.511 5.173 4.660 0.004 0.000 0.337 270 W C 0.484 177.060 176.519 0.095 0.000 1.321 270 W CA 0.466 57.817 57.345 0.010 0.000 1.267 270 W CB 0.558 30.032 29.460 0.023 0.000 1.187 270 W HN 0.732 nan 8.180 nan 0.000 0.565 271 Q N 5.159 124.437 119.800 -0.871 0.000 2.359 271 Q HA 0.818 5.161 4.340 0.005 0.000 0.274 271 Q C -1.775 173.419 176.000 -1.343 0.000 1.074 271 Q CA -1.066 54.146 55.803 -0.986 0.000 0.810 271 Q CB 2.122 30.523 28.738 -0.560 0.000 1.342 271 Q HN 0.685 nan 8.270 nan 0.000 0.427 272 A N 2.313 124.401 122.820 -1.220 0.000 2.569 272 A HA 0.866 5.189 4.320 0.005 0.000 0.290 272 A C -1.823 175.351 177.584 -0.683 0.000 1.136 272 A CA -0.824 50.706 52.037 -0.845 0.000 0.710 272 A CB 1.437 20.123 19.000 -0.525 0.000 1.303 272 A HN 0.669 nan 8.150 nan 0.000 0.413 273 F N 0.437 120.353 119.950 -0.058 0.000 2.539 273 F HA 0.536 5.066 4.527 0.005 0.000 0.318 273 F C 1.079 176.885 175.800 0.009 0.000 1.135 273 F CA -0.549 57.458 58.000 0.012 0.000 0.915 273 F CB 2.266 41.248 39.000 -0.029 0.000 1.176 273 F HN 0.836 nan 8.300 nan 0.000 0.440 274 G N 1.536 110.468 108.800 0.220 0.000 2.391 274 G HA2 0.116 4.079 3.960 0.005 0.000 0.234 274 G HA3 0.116 4.079 3.960 0.005 0.000 0.234 274 G C -0.941 174.150 174.900 0.318 0.000 1.284 274 G CA -0.139 45.024 45.100 0.105 0.000 0.873 274 G HN 0.665 nan 8.290 nan 0.000 0.549 275 D N 0.860 121.496 120.400 0.392 0.000 2.225 275 D HA 0.616 5.259 4.640 0.005 0.000 0.248 275 D C -0.209 176.400 176.300 0.515 0.000 1.096 275 D CA -0.117 54.074 54.000 0.317 0.000 0.863 275 D CB 0.387 41.310 40.800 0.205 0.000 1.156 275 D HN 0.419 nan 8.370 nan 0.000 0.450 276 F N 0.306 120.303 119.950 0.078 0.000 2.866 276 F HA 0.342 4.871 4.527 0.004 0.000 0.327 276 F C -1.459 174.355 175.800 0.023 0.000 1.139 276 F CA -1.267 56.775 58.000 0.071 0.000 0.920 276 F CB -0.171 38.897 39.000 0.113 0.000 1.288 276 F HN 0.208 nan 8.300 nan 0.000 0.449 277 S N -0.113 115.607 115.700 0.033 0.000 2.681 277 S HA 0.711 5.184 4.470 0.005 0.000 0.299 277 S C -2.551 172.082 174.600 0.056 0.000 1.113 277 S CA -1.679 56.473 58.200 -0.081 0.000 1.013 277 S CB 2.091 65.281 63.200 -0.017 0.000 1.076 277 S HN 0.537 nan 8.310 nan 0.000 0.534 278 P HA -0.053 nan 4.420 nan 0.000 0.227 278 P C 1.241 178.592 177.300 0.085 0.000 1.145 278 P CA 1.247 64.381 63.100 0.057 0.000 0.769 278 P CB -0.339 31.357 31.700 -0.007 0.000 0.769 279 T N -5.921 108.685 114.554 0.086 0.000 3.067 279 T HA -0.001 4.352 4.350 0.005 0.000 0.257 279 T C 1.217 175.978 174.700 0.102 0.000 1.105 279 T CA 0.552 62.698 62.100 0.077 0.000 1.104 279 T CB -0.425 68.478 68.868 0.057 0.000 0.925 279 T HN 0.026 nan 8.240 nan 0.000 0.498 280 D N 1.530 122.024 120.400 0.157 0.000 2.340 280 D HA 0.116 4.759 4.640 0.005 0.000 0.220 280 D C 0.062 176.408 176.300 0.077 0.000 1.039 280 D CA 0.181 54.257 54.000 0.126 0.000 0.866 280 D CB 0.392 41.308 40.800 0.194 0.000 0.913 280 D HN 0.322 nan 8.370 nan 0.000 0.523 281 V N 2.064 122.047 119.914 0.114 0.000 2.372 281 V HA 0.011 4.134 4.120 0.005 0.000 0.261 281 V C 0.100 176.235 176.094 0.068 0.000 1.055 281 V CA -0.608 61.729 62.300 0.061 0.000 0.930 281 V CB 0.234 32.104 31.823 0.079 0.000 1.031 281 V HN 0.084 nan 8.190 nan 0.000 0.479 282 H N 7.058 126.112 119.070 -0.027 0.000 2.944 282 H HA 0.205 4.764 4.556 0.005 0.000 0.278 282 H C 0.906 176.254 175.328 0.034 0.000 1.083 282 H CA -0.153 55.895 56.048 0.001 0.000 1.479 282 H CB 0.185 29.945 29.762 -0.004 0.000 1.486 282 H HN 0.551 nan 8.280 nan 0.000 0.493 283 K N 4.569 124.742 120.400 -0.378 0.000 2.948 283 K HA -0.353 3.970 4.320 0.005 0.000 0.253 283 K C 0.145 176.622 176.600 -0.205 0.000 0.970 283 K CA 1.313 57.431 56.287 -0.281 0.000 0.716 283 K CB -1.421 30.860 32.500 -0.365 0.000 1.249 283 K HN 1.042 nan 8.250 nan 0.000 0.483 284 Q N -3.454 116.211 119.800 -0.225 0.000 2.452 284 Q HA -0.273 4.069 4.340 0.005 0.000 0.248 284 Q C 0.011 175.664 176.000 -0.579 0.000 0.874 284 Q CA 1.897 57.474 55.803 -0.378 0.000 1.208 284 Q CB -1.414 27.031 28.738 -0.488 0.000 1.569 284 Q HN 0.607 nan 8.270 nan 0.000 0.579 285 Y N -2.211 118.078 120.300 -0.019 0.000 2.448 285 Y HA 0.564 5.116 4.550 0.004 0.000 0.257 285 Y C 0.571 176.492 175.900 0.036 0.000 1.089 285 Y CA 0.351 58.457 58.100 0.010 0.000 1.245 285 Y CB 1.366 39.832 38.460 0.010 0.000 1.282 285 Y HN 0.192 nan 8.280 nan 0.000 0.529 286 A N 0.638 123.555 122.820 0.162 0.000 2.449 286 A HA 0.794 5.117 4.320 0.005 0.000 0.302 286 A C -1.295 176.305 177.584 0.026 0.000 1.048 286 A CA -0.485 51.624 52.037 0.119 0.000 0.708 286 A CB 1.025 20.131 19.000 0.177 0.000 1.274 286 A HN 0.140 nan 8.150 nan 0.000 0.410 287 I N 2.303 122.851 120.570 -0.036 0.000 2.447 287 I HA 0.382 4.555 4.170 0.005 0.000 0.287 287 I C -0.874 175.140 176.117 -0.171 0.000 1.023 287 I CA -0.952 60.265 61.300 -0.139 0.000 1.083 287 I CB 2.030 39.902 38.000 -0.212 0.000 1.245 287 I HN 0.307 nan 8.210 nan 0.000 0.434 288 V N 7.346 127.101 119.914 -0.266 0.000 2.350 288 V HA 0.532 4.654 4.120 0.005 0.000 0.276 288 V C -0.392 175.631 176.094 -0.119 0.000 1.028 288 V CA -0.460 61.621 62.300 -0.364 0.000 0.860 288 V CB 0.658 32.164 31.823 -0.529 0.000 0.990 288 V HN 0.631 nan 8.190 nan 0.000 0.453 289 F N 3.155 122.995 119.950 -0.182 0.000 2.711 289 F HA 0.789 5.318 4.527 0.004 0.000 0.313 289 F C -0.756 175.065 175.800 0.036 0.000 1.141 289 F CA -1.404 56.567 58.000 -0.049 0.000 0.941 289 F CB 1.465 40.391 39.000 -0.122 0.000 1.349 289 F HN 0.149 nan 8.300 nan 0.000 0.464 290 R N 1.509 122.200 120.500 0.318 0.000 2.349 290 R HA 0.344 4.687 4.340 0.005 0.000 0.299 290 R C -0.535 175.940 176.300 0.291 0.000 1.027 290 R CA -0.323 55.883 56.100 0.176 0.000 0.958 290 R CB 1.421 31.824 30.300 0.172 0.000 1.047 290 R HN 0.911 nan 8.270 nan 0.000 0.468 291 T N 0.896 115.496 114.554 0.078 0.000 2.853 291 T HA 0.192 4.545 4.350 0.005 0.000 0.298 291 T C -2.008 172.664 174.700 -0.046 0.000 0.978 291 T CA -1.402 60.676 62.100 -0.037 0.000 1.152 291 T CB 0.642 69.419 68.868 -0.153 0.000 0.914 291 T HN 0.314 nan 8.240 nan 0.000 0.539 292 P HA 0.223 nan 4.420 nan 0.000 0.276 292 P C -2.375 175.008 177.300 0.139 0.000 1.243 292 P CA -1.705 61.344 63.100 -0.085 0.000 0.768 292 P CB -0.044 31.531 31.700 -0.209 0.000 0.856 293 P HA -0.102 nan 4.420 nan 0.000 0.263 293 P C -0.277 177.104 177.300 0.135 0.000 1.175 293 P CA 0.399 63.592 63.100 0.155 0.000 0.761 293 P CB 0.252 32.014 31.700 0.103 0.000 0.794 294 Y N 3.756 123.808 120.300 -0.413 0.000 2.379 294 Y HA -0.047 4.506 4.550 0.004 0.000 0.337 294 Y C 2.471 178.070 175.900 -0.501 0.000 1.238 294 Y CA 0.087 57.693 58.100 -0.823 0.000 1.405 294 Y CB 0.374 37.975 38.460 -1.431 0.000 1.310 294 Y HN 0.497 nan 8.280 nan 0.000 0.569 295 H N 1.447 119.877 119.070 -1.067 0.000 2.421 295 H HA -0.021 4.538 4.556 0.005 0.000 0.298 295 H C -0.077 174.997 175.328 -0.424 0.000 1.087 295 H CA 0.926 56.614 56.048 -0.600 0.000 1.330 295 H CB 0.313 29.704 29.762 -0.617 0.000 1.388 295 H HN 0.134 nan 8.280 nan 0.000 0.526 296 K N 1.064 121.047 120.400 -0.695 0.000 2.507 296 K HA 0.175 4.498 4.320 0.005 0.000 0.253 296 K C 0.856 177.396 176.600 -0.100 0.000 0.969 296 K CA -0.596 55.554 56.287 -0.229 0.000 0.908 296 K CB 1.485 33.902 32.500 -0.139 0.000 1.127 296 K HN 0.059 nan 8.250 nan 0.000 0.437 297 M N 1.763 121.323 119.600 -0.068 0.000 2.139 297 M HA -0.079 4.404 4.480 0.005 0.000 0.260 297 M C 0.647 176.929 176.300 -0.031 0.000 1.078 297 M CA 1.600 56.874 55.300 -0.043 0.000 1.106 297 M CB -0.769 31.817 32.600 -0.024 0.000 1.275 297 M HN 0.350 nan 8.290 nan 0.000 0.425 298 K N 2.500 122.888 120.400 -0.020 0.000 3.006 298 K HA -0.003 4.320 4.320 0.005 0.000 0.243 298 K C 0.200 176.790 176.600 -0.016 0.000 0.945 298 K CA -0.087 56.191 56.287 -0.014 0.000 1.101 298 K CB -1.548 30.948 32.500 -0.007 0.000 1.096 298 K HN 0.471 nan 8.250 nan 0.000 0.281 299 I N -2.645 117.908 120.570 -0.028 0.000 2.779 299 I HA 0.006 4.179 4.170 0.005 0.000 0.285 299 I C 0.722 176.824 176.117 -0.025 0.000 1.134 299 I CA -0.373 60.906 61.300 -0.037 0.000 1.398 299 I CB 0.952 38.893 38.000 -0.098 0.000 1.404 299 I HN 0.182 nan 8.210 nan 0.000 0.587 300 E N 3.067 123.254 120.200 -0.021 0.000 2.099 300 E HA 0.175 4.528 4.350 0.005 0.000 0.191 300 E C -0.001 176.591 176.600 -0.013 0.000 0.962 300 E CA 0.454 56.846 56.400 -0.013 0.000 0.826 300 E CB 0.304 29.999 29.700 -0.008 0.000 0.788 300 E HN 0.609 nan 8.360 nan 0.000 0.461 301 R N 0.598 121.086 120.500 -0.021 0.000 2.837 301 R HA 0.383 4.726 4.340 0.005 0.000 0.271 301 R C -2.738 173.541 176.300 -0.035 0.000 0.993 301 R CA -2.279 53.812 56.100 -0.014 0.000 0.931 301 R CB 1.093 31.385 30.300 -0.014 0.000 1.206 301 R HN -0.132 nan 8.270 nan 0.000 0.474 302 P HA -0.099 nan 4.420 nan 0.000 0.267 302 P C -1.068 176.125 177.300 -0.178 0.000 1.175 302 P CA 0.243 63.306 63.100 -0.060 0.000 0.763 302 P CB 0.422 32.146 31.700 0.041 0.000 0.795 303 V N 2.643 122.370 119.914 -0.311 0.000 2.524 303 V HA 0.214 4.337 4.120 0.005 0.000 0.297 303 V C 0.105 175.992 176.094 -0.345 0.000 1.035 303 V CA -0.490 61.617 62.300 -0.323 0.000 0.867 303 V CB 1.872 33.386 31.823 -0.516 0.000 1.004 303 V HN 0.450 nan 8.190 nan 0.000 0.426 304 T N 5.067 119.452 114.554 -0.282 0.000 2.869 304 T HA 0.555 4.908 4.350 0.005 0.000 0.295 304 T C -0.024 174.483 174.700 -0.321 0.000 0.987 304 T CA -0.138 61.765 62.100 -0.328 0.000 1.109 304 T CB 1.267 69.951 68.868 -0.306 0.000 0.932 304 T HN 0.786 nan 8.240 nan 0.000 0.518 305 V N 0.926 120.656 119.914 -0.306 0.000 3.001 305 V HA 0.843 4.966 4.120 0.005 0.000 0.314 305 V C -1.028 174.819 176.094 -0.412 0.000 1.099 305 V CA -1.242 60.946 62.300 -0.187 0.000 0.989 305 V CB 1.439 33.463 31.823 0.336 0.000 1.040 305 V HN 0.646 nan 8.190 nan 0.000 0.434 306 F N 2.583 122.465 119.950 -0.113 0.000 2.461 306 F HA 0.938 5.467 4.527 0.005 0.000 0.332 306 F C 0.194 175.695 175.800 -0.498 0.000 1.073 306 F CA -0.610 57.160 58.000 -0.384 0.000 1.017 306 F CB 1.663 40.228 39.000 -0.724 0.000 1.301 306 F HN 0.872 nan 8.300 nan 0.000 0.492 307 L N -0.072 121.021 121.223 -0.216 0.000 3.002 307 L HA 0.624 4.967 4.340 0.005 0.000 0.267 307 L C -1.883 175.035 176.870 0.080 0.000 0.997 307 L CA -1.088 53.673 54.840 -0.132 0.000 0.961 307 L CB 2.210 43.955 42.059 -0.523 0.000 1.502 307 L HN 0.825 nan 8.230 nan 0.000 0.408 308 Q N 0.825 120.704 119.800 0.132 0.000 2.804 308 Q HA 0.623 4.966 4.340 0.005 0.000 0.302 308 Q C -1.848 174.195 176.000 0.071 0.000 0.885 308 Q CA -1.162 54.709 55.803 0.114 0.000 0.759 308 Q CB 2.104 30.947 28.738 0.174 0.000 1.465 308 Q HN 0.699 nan 8.270 nan 0.000 0.432 309 L N 0.447 121.700 121.223 0.050 0.000 2.488 309 L HA 0.674 5.016 4.340 0.005 0.000 0.249 309 L C -0.294 176.600 176.870 0.040 0.000 1.151 309 L CA -0.726 54.136 54.840 0.036 0.000 0.806 309 L CB 1.104 43.177 42.059 0.023 0.000 1.261 309 L HN 0.791 nan 8.230 nan 0.000 0.484 310 K N 0.377 120.795 120.400 0.030 0.000 2.610 310 K HA 0.256 4.579 4.320 0.005 0.000 0.267 310 K C -1.432 175.166 176.600 -0.004 0.000 0.943 310 K CA -0.709 55.586 56.287 0.014 0.000 0.862 310 K CB 1.439 33.955 32.500 0.026 0.000 1.376 310 K HN 0.480 nan 8.250 nan 0.000 0.412 311 R N 3.883 124.373 120.500 -0.017 0.000 2.391 311 R HA 0.158 4.501 4.340 0.005 0.000 0.310 311 R C 0.689 176.960 176.300 -0.047 0.000 1.174 311 R CA -0.319 55.764 56.100 -0.029 0.000 1.118 311 R CB 0.612 30.897 30.300 -0.025 0.000 1.134 311 R HN 0.644 nan 8.270 nan 0.000 0.524 312 K N 1.359 121.717 120.400 -0.070 0.000 2.248 312 K HA -0.411 3.912 4.320 0.005 0.000 0.216 312 K C 1.548 178.103 176.600 -0.075 0.000 0.902 312 K CA 2.285 58.513 56.287 -0.097 0.000 0.975 312 K CB -0.218 32.212 32.500 -0.117 0.000 1.016 312 K HN 0.459 nan 8.250 nan 0.000 0.508 313 R N 0.196 120.659 120.500 -0.061 0.000 2.082 313 R HA -0.081 4.262 4.340 0.005 0.000 0.228 313 R C 2.200 178.476 176.300 -0.041 0.000 1.140 313 R CA 1.421 57.492 56.100 -0.050 0.000 0.920 313 R CB -0.897 29.377 30.300 -0.043 0.000 0.828 313 R HN 0.427 nan 8.270 nan 0.000 0.430 314 G N -1.104 107.675 108.800 -0.035 0.000 2.466 314 G HA2 0.123 4.085 3.960 0.005 0.000 0.204 314 G HA3 0.123 4.085 3.960 0.005 0.000 0.204 314 G C 0.567 175.449 174.900 -0.029 0.000 1.600 314 G CA 0.391 45.474 45.100 -0.029 0.000 1.038 314 G HN 0.495 nan 8.290 nan 0.000 0.515 315 G N -1.280 107.505 108.800 -0.026 0.000 4.750 315 G HA2 0.330 4.293 3.960 0.005 0.000 0.266 315 G HA3 0.330 4.293 3.960 0.005 0.000 0.266 315 G C -0.558 174.327 174.900 -0.025 0.000 1.000 315 G CA -0.159 44.925 45.100 -0.027 0.000 0.776 315 G HN 0.442 nan 8.290 nan 0.000 0.357 316 D N 0.981 121.369 120.400 -0.020 0.000 2.345 316 D HA 0.452 5.095 4.640 0.005 0.000 0.247 316 D C 0.684 176.977 176.300 -0.011 0.000 1.108 316 D CA 0.318 54.309 54.000 -0.015 0.000 0.894 316 D CB 2.299 43.092 40.800 -0.011 0.000 1.203 316 D HN 0.280 nan 8.370 nan 0.000 0.430 317 V N -0.733 119.177 119.914 -0.007 0.000 3.155 317 V HA 0.851 4.974 4.120 0.005 0.000 0.313 317 V C 0.120 176.224 176.094 0.016 0.000 1.162 317 V CA -0.699 61.603 62.300 0.002 0.000 1.048 317 V CB 1.567 33.383 31.823 -0.011 0.000 1.092 317 V HN 0.628 nan 8.190 nan 0.000 0.447 318 S N -0.474 115.246 115.700 0.033 0.000 2.841 318 S HA 0.544 5.017 4.470 0.005 0.000 0.274 318 S C -0.255 174.377 174.600 0.052 0.000 1.044 318 S CA -0.685 57.538 58.200 0.039 0.000 0.952 318 S CB 0.951 64.175 63.200 0.040 0.000 1.331 318 S HN 0.853 nan 8.310 nan 0.000 0.610 319 D N 1.212 121.644 120.400 0.055 0.000 2.380 319 D HA 0.423 5.066 4.640 0.005 0.000 0.254 319 D C -0.579 175.774 176.300 0.087 0.000 1.288 319 D CA 0.062 54.099 54.000 0.062 0.000 1.008 319 D CB 0.379 41.211 40.800 0.053 0.000 1.099 319 D HN 0.472 nan 8.370 nan 0.000 0.537 320 S N 0.123 115.879 115.700 0.093 0.000 2.524 320 S HA 0.187 4.660 4.470 0.005 0.000 0.227 320 S C -0.064 174.612 174.600 0.126 0.000 1.304 320 S CA -0.913 57.362 58.200 0.125 0.000 1.185 320 S CB 1.123 64.410 63.200 0.146 0.000 1.104 320 S HN 0.171 nan 8.310 nan 0.000 0.475 321 K N 1.864 122.313 120.400 0.081 0.000 2.440 321 K HA 0.481 4.804 4.320 0.005 0.000 0.252 321 K C 0.169 176.796 176.600 0.045 0.000 1.044 321 K CA -0.514 55.810 56.287 0.062 0.000 0.962 321 K CB 0.322 32.844 32.500 0.037 0.000 1.269 321 K HN 0.542 nan 8.250 nan 0.000 0.505 322 Q N -0.052 119.752 119.800 0.006 0.000 2.323 322 Q HA 0.393 4.736 4.340 0.005 0.000 0.271 322 Q C -1.294 174.695 176.000 -0.019 0.000 1.048 322 Q CA -0.628 55.135 55.803 -0.067 0.000 0.792 322 Q CB 1.896 30.550 28.738 -0.141 0.000 1.280 322 Q HN 0.356 nan 8.270 nan 0.000 0.441 323 F N 0.853 120.666 119.950 -0.228 0.000 2.541 323 F HA 0.702 5.232 4.527 0.005 0.000 0.331 323 F C -0.655 174.938 175.800 -0.345 0.000 1.057 323 F CA -0.196 57.665 58.000 -0.233 0.000 0.975 323 F CB 1.948 40.859 39.000 -0.148 0.000 1.246 323 F HN 0.418 nan 8.300 nan 0.000 0.484 324 T N 2.544 116.323 114.554 -1.291 0.000 2.900 324 T HA 0.467 4.820 4.350 0.005 0.000 0.303 324 T C -1.662 172.092 174.700 -1.578 0.000 1.142 324 T CA -0.459 60.967 62.100 -1.124 0.000 1.007 324 T CB 1.364 69.764 68.868 -0.780 0.000 1.156 324 T HN 0.370 nan 8.240 nan 0.000 0.490 325 Y N 0.215 119.913 120.300 -1.004 0.000 2.534 325 Y HA 0.709 5.262 4.550 0.004 0.000 0.329 325 Y C -0.827 174.543 175.900 -0.884 0.000 1.154 325 Y CA -0.878 56.694 58.100 -0.879 0.000 1.192 325 Y CB 1.294 39.314 38.460 -0.733 0.000 1.275 325 Y HN 0.544 nan 8.280 nan 0.000 0.491 326 Y N 0.365 120.633 120.300 -0.052 0.000 2.470 326 Y HA 0.438 4.991 4.550 0.004 0.000 0.341 326 Y C -2.318 173.549 175.900 -0.055 0.000 1.021 326 Y CA -3.278 54.775 58.100 -0.079 0.000 1.025 326 Y CB 1.277 39.690 38.460 -0.078 0.000 1.266 326 Y HN 0.372 nan 8.280 nan 0.000 0.448 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.124 63.100 0.040 0.000 0.800 327 P CB 0.000 31.712 31.700 0.020 0.000 0.726