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 3h7w_1_A DATA FIRST_RESID 236 DATA SEQUENCE FKGLDSKTFL SEHSMDMKFT YCDDRITELI GYHPEELLGR SAYEFYHALD DATA SEQUENCE SENMTKSHQN LCTKGQVVSG QYRMLAKHGG YVWLETQGTV IYXXXXXXPQ DATA SEQUENCE CIMCVNYVLS EIEK 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 236 F HA 0.000 nan 4.527 nan 0.000 0.279 236 F C 0.000 175.812 175.800 0.020 0.000 0.967 236 F CA 0.000 58.011 58.000 0.018 0.000 1.383 236 F CB 0.000 39.008 39.000 0.014 0.000 1.145 237 K N 3.636 123.594 120.400 -0.736 0.000 2.259 237 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 237 K C 0.171 176.353 176.600 -0.696 0.000 0.936 237 K CA -0.922 55.066 56.287 -0.499 0.000 0.810 237 K CB 2.058 34.397 32.500 -0.269 0.000 1.143 237 K HN 0.800 nan 8.250 nan 0.000 0.427 238 G N 1.468 110.084 108.800 -0.307 0.000 2.664 238 G HA2 0.039 3.999 3.960 -0.000 0.000 0.242 238 G HA3 0.039 3.999 3.960 -0.000 0.000 0.242 238 G C 1.027 175.844 174.900 -0.137 0.000 1.225 238 G CA -0.364 44.638 45.100 -0.163 0.000 0.849 238 G HN 0.590 nan 8.290 nan 0.000 0.581 239 L N -0.212 120.970 121.223 -0.069 0.000 2.012 239 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 239 L C 2.549 179.406 176.870 -0.022 0.000 1.073 239 L CA 1.954 56.766 54.840 -0.046 0.000 0.748 239 L CB -0.353 41.688 42.059 -0.029 0.000 0.891 239 L HN 0.747 nan 8.230 nan 0.000 0.431 240 D N -0.521 119.873 120.400 -0.010 0.000 2.149 240 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 240 D C 2.140 178.455 176.300 0.025 0.000 0.990 240 D CA 1.392 55.398 54.000 0.011 0.000 0.839 240 D CB 0.165 40.973 40.800 0.014 0.000 0.948 240 D HN 0.120 nan 8.370 nan 0.000 0.460 241 S N -0.688 115.015 115.700 0.004 0.000 2.423 241 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 241 S C 1.500 176.123 174.600 0.040 0.000 1.014 241 S CA 0.593 58.800 58.200 0.011 0.000 0.965 241 S CB -0.027 63.159 63.200 -0.022 0.000 0.785 241 S HN 0.301 nan 8.310 nan 0.000 0.495 242 K N 1.000 121.422 120.400 0.037 0.000 2.387 242 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 242 K C -0.291 176.404 176.600 0.158 0.000 1.022 242 K CA 0.276 56.611 56.287 0.080 0.000 1.128 242 K CB 0.561 33.079 32.500 0.030 0.000 0.853 242 K HN 0.155 nan 8.250 nan 0.000 0.523 243 T N 1.325 115.968 114.554 0.149 0.000 2.856 243 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 243 T C -0.642 174.199 174.700 0.235 0.000 1.008 243 T CA -0.668 61.518 62.100 0.145 0.000 0.997 243 T CB 0.801 69.713 68.868 0.072 0.000 0.992 243 T HN 0.104 nan 8.240 nan 0.000 0.454 244 F N 0.598 120.606 119.950 0.097 0.000 2.601 244 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 244 F C -1.612 174.259 175.800 0.118 0.000 1.089 244 F CA -1.618 56.432 58.000 0.083 0.000 0.940 244 F CB 0.969 39.997 39.000 0.046 0.000 1.273 244 F HN 0.293 nan 8.300 nan 0.000 0.450 245 L N 3.254 124.621 121.223 0.240 0.000 2.312 245 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 245 L C -0.004 177.056 176.870 0.316 0.000 1.070 245 L CA -0.628 54.337 54.840 0.208 0.000 0.805 245 L CB 1.747 43.959 42.059 0.254 0.000 1.174 245 L HN 0.943 nan 8.230 nan 0.000 0.434 246 S N 1.034 116.895 115.700 0.268 0.000 2.599 246 S HA 0.618 5.088 4.470 -0.000 0.000 0.287 246 S C -1.003 173.731 174.600 0.223 0.000 1.105 246 S CA -0.908 57.465 58.200 0.288 0.000 0.899 246 S CB 2.663 66.083 63.200 0.367 0.000 1.100 246 S HN 0.659 nan 8.310 nan 0.000 0.482 247 E N 0.269 120.541 120.200 0.121 0.000 2.256 247 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 247 E C -1.340 175.087 176.600 -0.288 0.000 0.892 247 E CA -0.707 55.726 56.400 0.055 0.000 0.775 247 E CB 1.263 31.039 29.700 0.127 0.000 1.207 247 E HN 0.833 nan 8.360 nan 0.000 0.420 248 H N 0.480 119.518 119.070 -0.054 0.000 2.895 248 H HA 0.253 4.810 4.556 0.000 0.000 0.373 248 H C -0.380 174.919 175.328 -0.049 0.000 1.174 248 H CA -0.859 55.127 56.048 -0.104 0.000 1.144 248 H CB 1.985 31.608 29.762 -0.232 0.000 1.793 248 H HN 0.598 nan 8.280 nan 0.000 0.551 249 S N 0.994 116.746 115.700 0.086 0.000 2.634 249 S HA 0.065 4.535 4.470 -0.000 0.000 0.261 249 S C 1.485 176.131 174.600 0.077 0.000 1.271 249 S CA -0.755 57.485 58.200 0.066 0.000 0.985 249 S CB 0.787 64.023 63.200 0.060 0.000 0.968 249 S HN 0.489 nan 8.310 nan 0.000 0.568 250 M N 1.505 121.148 119.600 0.072 0.000 2.358 250 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 250 M C 1.006 177.417 176.300 0.186 0.000 1.064 250 M CA 1.059 56.422 55.300 0.105 0.000 1.093 250 M CB -1.794 30.849 32.600 0.072 0.000 1.401 250 M HN 0.866 nan 8.290 nan 0.000 0.440 251 D N -1.298 119.191 120.400 0.148 0.000 2.336 251 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 251 D C 1.078 177.473 176.300 0.158 0.000 1.061 251 D CA 0.085 54.197 54.000 0.186 0.000 0.875 251 D CB -0.212 40.665 40.800 0.128 0.000 0.904 251 D HN 0.318 nan 8.370 nan 0.000 0.525 252 M N -1.635 117.988 119.600 0.037 0.000 2.939 252 M HA -0.240 4.240 4.480 -0.000 0.000 0.194 252 M C -0.481 175.856 176.300 0.061 0.000 0.617 252 M CA 0.667 55.894 55.300 -0.122 0.000 0.734 252 M CB -1.186 31.202 32.600 -0.353 0.000 2.637 252 M HN 0.085 nan 8.290 nan 0.000 0.316 253 K N 0.915 121.383 120.400 0.113 0.000 2.412 253 K HA 0.219 4.539 4.320 -0.000 0.000 0.281 253 K C -0.227 176.430 176.600 0.095 0.000 1.027 253 K CA -0.033 56.340 56.287 0.143 0.000 0.989 253 K CB 0.304 32.876 32.500 0.119 0.000 0.935 253 K HN -0.003 nan 8.250 nan 0.000 0.475 254 F N 1.565 121.509 119.950 -0.010 0.000 2.602 254 F HA -0.104 4.423 4.527 -0.000 0.000 0.385 254 F C 1.907 177.613 175.800 -0.156 0.000 1.063 254 F CA 0.698 58.530 58.000 -0.280 0.000 1.233 254 F CB 0.502 39.349 39.000 -0.255 0.000 1.067 254 F HN 0.624 nan 8.300 nan 0.000 0.564 255 T N 0.125 114.681 114.554 0.004 0.000 2.985 255 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 255 T C -0.515 174.274 174.700 0.148 0.000 1.021 255 T CA -0.122 62.020 62.100 0.070 0.000 0.957 255 T CB -0.160 68.739 68.868 0.052 0.000 1.047 255 T HN 0.506 nan 8.240 nan 0.000 0.511 256 Y N -0.321 119.979 120.300 0.001 0.000 2.565 256 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 256 Y C -2.074 173.875 175.900 0.081 0.000 1.150 256 Y CA -1.759 56.356 58.100 0.025 0.000 1.055 256 Y CB 1.552 40.021 38.460 0.014 0.000 1.337 256 Y HN 0.236 nan 8.280 nan 0.000 0.457 257 C N 5.695 124.417 119.300 -0.964 0.000 2.811 257 C HA 0.498 4.958 4.460 -0.000 0.000 0.352 257 C C -1.174 173.314 174.990 -0.836 0.000 1.098 257 C CA -0.548 58.091 59.018 -0.632 0.000 1.295 257 C CB 0.056 27.618 27.740 -0.297 0.000 1.758 257 C HN 0.978 nan 8.230 nan 0.000 0.488 258 D N 2.685 122.845 120.400 -0.400 0.000 2.344 258 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 258 D C 0.762 177.003 176.300 -0.099 0.000 1.134 258 D CA 0.051 53.971 54.000 -0.134 0.000 0.930 258 D CB 0.771 41.680 40.800 0.182 0.000 1.175 258 D HN 0.558 nan 8.370 nan 0.000 0.437 259 D N 0.499 120.869 120.400 -0.051 0.000 2.348 259 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 259 D C 1.570 177.824 176.300 -0.076 0.000 0.970 259 D CA 0.380 54.338 54.000 -0.070 0.000 0.889 259 D CB 0.098 40.885 40.800 -0.021 0.000 0.912 259 D HN 0.456 nan 8.370 nan 0.000 0.524 260 R N 0.562 121.049 120.500 -0.022 0.000 2.200 260 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 260 R C 2.355 178.580 176.300 -0.125 0.000 1.127 260 R CA 0.365 56.460 56.100 -0.007 0.000 0.989 260 R CB -0.185 30.179 30.300 0.107 0.000 0.869 260 R HN 0.261 nan 8.270 nan 0.000 0.459 261 I N 0.664 121.039 120.570 -0.324 0.000 2.361 261 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 261 I C 1.382 177.269 176.117 -0.384 0.000 1.133 261 I CA 1.362 62.277 61.300 -0.641 0.000 1.413 261 I CB -0.032 37.399 38.000 -0.948 0.000 1.073 261 I HN 0.176 nan 8.210 nan 0.000 0.424 262 T N 0.166 114.544 114.554 -0.293 0.000 2.652 262 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 262 T C 1.698 176.264 174.700 -0.224 0.000 1.039 262 T CA 1.869 63.793 62.100 -0.293 0.000 1.153 262 T CB -0.318 68.374 68.868 -0.292 0.000 0.863 262 T HN 0.370 nan 8.240 nan 0.000 0.428 263 E N 0.880 120.988 120.200 -0.153 0.000 2.204 263 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 263 E C 1.929 178.469 176.600 -0.100 0.000 0.990 263 E CA 0.902 57.239 56.400 -0.104 0.000 0.821 263 E CB -0.473 29.189 29.700 -0.063 0.000 0.750 263 E HN 0.498 nan 8.360 nan 0.000 0.477 264 L N -0.544 120.606 121.223 -0.121 0.000 2.102 264 L HA 0.094 4.434 4.340 -0.000 0.000 0.202 264 L C 1.963 178.767 176.870 -0.111 0.000 1.076 264 L CA 0.877 55.666 54.840 -0.085 0.000 0.761 264 L CB -0.042 41.988 42.059 -0.049 0.000 0.921 264 L HN 0.175 nan 8.230 nan 0.000 0.444 265 I N -2.388 118.066 120.570 -0.194 0.000 4.526 265 I HA 0.287 4.457 4.170 -0.000 0.000 0.330 265 I C 1.440 177.298 176.117 -0.430 0.000 1.323 265 I CA 0.756 61.919 61.300 -0.227 0.000 1.218 265 I CB 0.953 38.867 38.000 -0.142 0.000 1.233 265 I HN 0.339 nan 8.210 nan 0.000 0.430 266 G N 1.053 109.609 108.800 -0.407 0.000 2.254 266 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 266 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 266 G C 0.021 174.571 174.900 -0.584 0.000 1.003 266 G CA -0.453 44.364 45.100 -0.472 0.000 0.622 266 G HN 0.212 nan 8.290 nan 0.000 0.507 267 Y N 2.894 122.960 120.300 -0.391 0.000 2.411 267 Y HA 0.500 5.050 4.550 -0.000 0.000 0.333 267 Y C 1.306 176.920 175.900 -0.476 0.000 1.186 267 Y CA -0.408 57.453 58.100 -0.398 0.000 1.381 267 Y CB 0.402 38.617 38.460 -0.409 0.000 1.273 267 Y HN 0.186 nan 8.280 nan 0.000 0.546 268 H N 4.615 123.666 119.070 -0.032 0.000 2.610 268 H HA 0.081 4.637 4.556 -0.000 0.000 0.336 268 H C -1.616 173.620 175.328 -0.154 0.000 1.087 268 H CA -1.900 54.094 56.048 -0.089 0.000 1.405 268 H CB 1.248 30.971 29.762 -0.065 0.000 1.460 268 H HN 0.460 nan 8.280 nan 0.000 0.538 269 P HA -0.215 nan 4.420 nan 0.000 0.216 269 P C 1.565 178.758 177.300 -0.178 0.000 1.153 269 P CA 1.465 64.431 63.100 -0.224 0.000 0.858 269 P CB 0.327 31.886 31.700 -0.235 0.000 0.789 270 E N 1.086 121.238 120.200 -0.079 0.000 2.209 270 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 270 E C 1.640 178.201 176.600 -0.066 0.000 0.993 270 E CA 1.528 57.891 56.400 -0.062 0.000 0.819 270 E CB -1.060 28.618 29.700 -0.038 0.000 0.745 270 E HN 0.537 nan 8.360 nan 0.000 0.477 271 E N 1.060 121.227 120.200 -0.055 0.000 2.482 271 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 271 E C 2.113 178.642 176.600 -0.119 0.000 1.047 271 E CA 0.201 56.575 56.400 -0.043 0.000 0.869 271 E CB -0.200 29.519 29.700 0.033 0.000 0.836 271 E HN 0.298 nan 8.360 nan 0.000 0.520 272 L N 0.821 121.880 121.223 -0.272 0.000 2.354 272 L HA 0.173 4.513 4.340 -0.000 0.000 0.212 272 L C 1.122 177.857 176.870 -0.226 0.000 1.091 272 L CA -0.104 54.444 54.840 -0.486 0.000 0.828 272 L CB -0.050 41.321 42.059 -1.147 0.000 0.973 272 L HN 0.141 nan 8.230 nan 0.000 0.461 273 L N 0.588 121.736 121.223 -0.124 0.000 2.490 273 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 273 L C 1.398 178.298 176.870 0.050 0.000 1.201 273 L CA 0.727 55.569 54.840 0.003 0.000 0.869 273 L CB -0.105 41.954 42.059 -0.001 0.000 1.123 273 L HN 0.395 nan 8.230 nan 0.000 0.484 274 G N 2.411 111.271 108.800 0.099 0.000 2.179 274 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 274 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 274 G C 0.376 175.347 174.900 0.119 0.000 0.977 274 G CA -0.156 44.999 45.100 0.092 0.000 0.641 274 G HN 0.611 nan 8.290 nan 0.000 0.533 275 R N 0.661 121.272 120.500 0.185 0.000 2.346 275 R HA 0.556 4.896 4.340 -0.000 0.000 0.311 275 R C 0.396 176.908 176.300 0.352 0.000 0.983 275 R CA 0.051 56.288 56.100 0.228 0.000 0.880 275 R CB 1.539 31.994 30.300 0.258 0.000 1.100 275 R HN 0.209 nan 8.270 nan 0.000 0.453 276 S N 1.759 117.598 115.700 0.232 0.000 2.549 276 S HA 0.063 4.533 4.470 -0.000 0.000 0.286 276 S C 1.504 176.264 174.600 0.266 0.000 1.314 276 S CA 0.090 58.419 58.200 0.215 0.000 1.062 276 S CB 1.047 64.357 63.200 0.184 0.000 0.865 276 S HN 0.723 nan 8.310 nan 0.000 0.498 277 A N 4.941 127.794 122.820 0.055 0.000 1.948 277 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 277 A C 1.648 178.916 177.584 -0.526 0.000 1.177 277 A CA 1.767 53.713 52.037 -0.151 0.000 0.636 277 A CB -1.187 17.480 19.000 -0.555 0.000 0.815 277 A HN 0.995 nan 8.150 nan 0.000 0.449 278 Y N 0.367 120.413 120.300 -0.424 0.000 2.298 278 Y HA -0.215 4.335 4.550 0.001 0.000 0.287 278 Y C 2.338 178.062 175.900 -0.294 0.000 1.164 278 Y CA 1.567 59.422 58.100 -0.408 0.000 1.229 278 Y CB -0.223 38.181 38.460 -0.093 0.000 0.977 278 Y HN 0.468 nan 8.280 nan 0.000 0.538 279 E N -0.956 119.163 120.200 -0.135 0.000 2.338 279 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 279 E C 0.831 177.115 176.600 -0.527 0.000 1.007 279 E CA 0.874 57.050 56.400 -0.374 0.000 0.849 279 E CB -0.198 29.142 29.700 -0.600 0.000 0.774 279 E HN 0.533 nan 8.360 nan 0.000 0.506 280 F N -1.115 118.747 119.950 -0.147 0.000 2.704 280 F HA 0.137 4.664 4.527 0.000 0.000 0.304 280 F C 0.211 176.103 175.800 0.153 0.000 1.094 280 F CA -0.443 57.540 58.000 -0.029 0.000 1.275 280 F CB 0.327 39.304 39.000 -0.039 0.000 1.073 280 F HN -0.138 nan 8.300 nan 0.000 0.586 281 Y N 0.692 121.175 120.300 0.305 0.000 2.346 281 Y HA 0.127 4.677 4.550 -0.000 0.000 0.330 281 Y C 1.099 177.153 175.900 0.256 0.000 1.178 281 Y CA -1.388 56.876 58.100 0.274 0.000 1.331 281 Y CB -0.349 38.197 38.460 0.144 0.000 1.253 281 Y HN -0.007 nan 8.280 nan 0.000 0.529 282 H N 2.114 121.366 119.070 0.304 0.000 2.972 282 H HA 0.031 4.586 4.556 -0.000 0.000 0.343 282 H C 0.954 176.309 175.328 0.044 0.000 1.054 282 H CA 0.512 56.564 56.048 0.007 0.000 1.412 282 H CB 1.152 30.671 29.762 -0.405 0.000 1.385 282 H HN 0.914 nan 8.280 nan 0.000 0.600 283 A N 5.612 128.369 122.820 -0.105 0.000 1.927 283 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 283 A C 2.643 180.328 177.584 0.167 0.000 1.185 283 A CA 1.543 53.604 52.037 0.041 0.000 0.639 283 A CB -0.566 18.404 19.000 -0.049 0.000 0.820 283 A HN 0.775 nan 8.150 nan 0.000 0.451 284 L N -0.779 120.661 121.223 0.362 0.000 2.551 284 L HA -0.053 4.287 4.340 -0.000 0.000 0.228 284 L C 0.788 177.715 176.870 0.095 0.000 1.153 284 L CA 0.629 55.575 54.840 0.177 0.000 0.851 284 L CB -0.225 41.891 42.059 0.095 0.000 0.959 284 L HN 0.300 nan 8.230 nan 0.000 0.451 285 D N -1.784 118.681 120.400 0.109 0.000 2.433 285 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 285 D C 1.987 178.302 176.300 0.024 0.000 1.114 285 D CA 0.217 54.243 54.000 0.043 0.000 0.837 285 D CB 0.696 41.512 40.800 0.025 0.000 0.984 285 D HN 0.028 nan 8.370 nan 0.000 0.505 286 S N 0.956 116.719 115.700 0.105 0.000 2.355 286 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 286 S C 1.795 176.472 174.600 0.128 0.000 1.031 286 S CA 0.874 59.174 58.200 0.167 0.000 0.993 286 S CB 0.155 63.471 63.200 0.193 0.000 0.859 286 S HN 0.211 nan 8.310 nan 0.000 0.453 287 E N 1.770 122.019 120.200 0.081 0.000 2.077 287 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 287 E C 1.834 178.459 176.600 0.041 0.000 0.989 287 E CA 0.802 57.239 56.400 0.061 0.000 0.800 287 E CB -0.562 29.163 29.700 0.043 0.000 0.746 287 E HN 0.382 nan 8.360 nan 0.000 0.452 288 N N 0.243 118.949 118.700 0.011 0.000 2.166 288 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 288 N C 1.703 177.167 175.510 -0.076 0.000 1.019 288 N CA 0.910 53.946 53.050 -0.022 0.000 0.856 288 N CB -0.163 38.309 38.487 -0.025 0.000 0.993 288 N HN 0.158 nan 8.380 nan 0.000 0.426 289 M N 0.450 119.959 119.600 -0.152 0.000 2.229 289 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 289 M C 1.838 178.131 176.300 -0.012 0.000 1.063 289 M CA 1.008 56.125 55.300 -0.304 0.000 1.114 289 M CB -1.491 30.636 32.600 -0.788 0.000 1.387 289 M HN 0.041 nan 8.290 nan 0.000 0.420 290 T N 0.942 115.615 114.554 0.198 0.000 2.684 290 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 290 T C 1.938 176.734 174.700 0.160 0.000 1.036 290 T CA 1.358 63.639 62.100 0.302 0.000 1.148 290 T CB -0.082 68.904 68.868 0.197 0.000 0.863 290 T HN 0.401 nan 8.240 nan 0.000 0.436 291 K N 0.916 121.361 120.400 0.074 0.000 2.057 291 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 291 K C 2.790 179.408 176.600 0.030 0.000 1.050 291 K CA 1.292 57.602 56.287 0.038 0.000 0.935 291 K CB -0.177 32.333 32.500 0.017 0.000 0.715 291 K HN 0.158 nan 8.250 nan 0.000 0.439 292 S N 0.115 115.819 115.700 0.006 0.000 2.368 292 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 292 S C 1.801 176.429 174.600 0.046 0.000 1.030 292 S CA 0.982 59.174 58.200 -0.013 0.000 0.999 292 S CB -0.394 62.749 63.200 -0.095 0.000 0.844 292 S HN 0.417 nan 8.310 nan 0.000 0.459 293 H N 1.076 120.115 119.070 -0.052 0.000 2.352 293 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 293 H C 2.307 177.643 175.328 0.014 0.000 1.097 293 H CA 1.568 57.606 56.048 -0.017 0.000 1.311 293 H CB 0.023 29.826 29.762 0.068 0.000 1.377 293 H HN 0.445 nan 8.280 nan 0.000 0.504 294 Q N 0.060 119.872 119.800 0.019 0.000 2.061 294 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 294 Q C 2.243 178.233 176.000 -0.016 0.000 0.984 294 Q CA 1.450 57.221 55.803 -0.052 0.000 0.846 294 Q CB -0.003 28.721 28.738 -0.024 0.000 0.902 294 Q HN 0.527 nan 8.270 nan 0.000 0.421 295 N N 0.807 119.514 118.700 0.011 0.000 2.104 295 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 295 N C 1.741 177.269 175.510 0.030 0.000 1.024 295 N CA 0.900 53.960 53.050 0.017 0.000 0.853 295 N CB -0.418 38.078 38.487 0.015 0.000 1.008 295 N HN 0.142 nan 8.380 nan 0.000 0.424 296 L N 0.955 122.205 121.223 0.044 0.000 2.012 296 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 296 L C 2.152 179.065 176.870 0.071 0.000 1.073 296 L CA 1.605 56.480 54.840 0.059 0.000 0.748 296 L CB -0.873 41.231 42.059 0.075 0.000 0.891 296 L HN 0.149 nan 8.230 nan 0.000 0.431 297 C N -1.104 118.225 119.300 0.048 0.000 2.440 297 C HA -0.095 4.364 4.460 -0.000 0.000 0.278 297 C C 2.597 177.629 174.990 0.069 0.000 1.295 297 C CA 1.261 60.306 59.018 0.045 0.000 1.738 297 C CB -1.219 26.493 27.740 -0.047 0.000 1.987 297 C HN 0.630 nan 8.230 nan 0.000 0.492 298 T N 0.685 115.262 114.554 0.037 0.000 2.770 298 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 298 T C 1.791 176.518 174.700 0.045 0.000 1.039 298 T CA 1.272 63.391 62.100 0.032 0.000 1.142 298 T CB -0.099 68.776 68.868 0.012 0.000 0.868 298 T HN 0.625 nan 8.240 nan 0.000 0.435 299 K N -0.384 120.049 120.400 0.055 0.000 2.335 299 K HA 0.352 4.672 4.320 -0.000 0.000 0.195 299 K C 1.664 178.317 176.600 0.089 0.000 1.058 299 K CA 0.614 56.932 56.287 0.051 0.000 0.988 299 K CB 0.664 33.186 32.500 0.037 0.000 0.880 299 K HN 0.374 nan 8.250 nan 0.000 0.513 300 G N 1.149 110.033 108.800 0.139 0.000 2.232 300 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 300 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 300 G C -0.055 174.924 174.900 0.132 0.000 0.996 300 G CA -0.223 45.012 45.100 0.225 0.000 0.626 300 G HN 0.281 nan 8.290 nan 0.000 0.509 301 Q N -1.006 118.844 119.800 0.083 0.000 2.418 301 Q HA 0.722 5.062 4.340 -0.000 0.000 0.282 301 Q C -1.605 174.418 176.000 0.039 0.000 1.044 301 Q CA -0.658 55.177 55.803 0.054 0.000 0.813 301 Q CB 3.345 32.114 28.738 0.052 0.000 1.428 301 Q HN 0.589 nan 8.270 nan 0.000 0.402 302 V N 0.866 120.796 119.914 0.027 0.000 3.077 302 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 302 V C -1.734 174.372 176.094 0.020 0.000 1.276 302 V CA -0.583 61.728 62.300 0.019 0.000 0.993 302 V CB 2.614 34.441 31.823 0.006 0.000 1.076 302 V HN 0.552 nan 8.190 nan 0.000 0.434 303 V N 4.955 124.884 119.914 0.025 0.000 2.370 303 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 303 V C 0.495 176.597 176.094 0.014 0.000 1.023 303 V CA -0.000 62.322 62.300 0.038 0.000 0.857 303 V CB 1.839 33.701 31.823 0.065 0.000 0.985 303 V HN 1.091 nan 8.190 nan 0.000 0.443 304 S N 4.469 120.168 115.700 -0.002 0.000 2.589 304 S HA 0.486 4.956 4.470 -0.000 0.000 0.265 304 S C 0.693 175.310 174.600 0.029 0.000 1.342 304 S CA 0.079 58.264 58.200 -0.025 0.000 1.005 304 S CB 1.206 64.378 63.200 -0.047 0.000 0.909 304 S HN 1.040 nan 8.310 nan 0.000 0.555 305 G N 0.392 109.212 108.800 0.033 0.000 2.570 305 G HA2 0.330 4.290 3.960 -0.000 0.000 0.276 305 G HA3 0.330 4.290 3.960 -0.000 0.000 0.276 305 G C -0.551 174.438 174.900 0.148 0.000 1.346 305 G CA -0.873 44.270 45.100 0.070 0.000 1.034 305 G HN 0.848 nan 8.290 nan 0.000 0.512 306 Q N -0.383 119.503 119.800 0.143 0.000 2.313 306 Q HA 0.410 4.750 4.340 -0.000 0.000 0.266 306 Q C -0.955 175.296 176.000 0.417 0.000 0.989 306 Q CA 0.206 56.139 55.803 0.217 0.000 0.890 306 Q CB 1.009 29.822 28.738 0.125 0.000 1.200 306 Q HN 0.601 nan 8.270 nan 0.000 0.396 307 Y N -1.368 119.063 120.300 0.219 0.000 2.644 307 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 307 Y C -1.173 174.642 175.900 -0.142 0.000 1.119 307 Y CA -1.654 56.463 58.100 0.030 0.000 1.060 307 Y CB 1.292 39.674 38.460 -0.130 0.000 1.294 307 Y HN 0.345 nan 8.280 nan 0.000 0.472 308 R N 2.239 122.573 120.500 -0.276 0.000 2.338 308 R HA 0.528 4.868 4.340 -0.000 0.000 0.317 308 R C -0.995 175.428 176.300 0.205 0.000 0.968 308 R CA -0.829 55.037 56.100 -0.390 0.000 0.849 308 R CB 1.768 31.614 30.300 -0.756 0.000 1.128 308 R HN 0.879 nan 8.270 nan 0.000 0.448 309 M N 4.473 124.212 119.600 0.231 0.000 2.205 309 M HA 0.269 4.749 4.480 -0.000 0.000 0.344 309 M C -0.953 175.575 176.300 0.379 0.000 1.085 309 M CA -1.244 54.313 55.300 0.428 0.000 1.001 309 M CB 1.168 33.978 32.600 0.351 0.000 1.626 309 M HN 0.534 nan 8.290 nan 0.000 0.442 310 L N 5.200 126.634 121.223 0.352 0.000 2.559 310 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 310 L C -0.406 176.514 176.870 0.083 0.000 1.205 310 L CA 0.583 55.357 54.840 -0.109 0.000 0.907 310 L CB 0.348 42.401 42.059 -0.011 0.000 1.153 310 L HN 0.788 nan 8.230 nan 0.000 0.490 311 A N 5.131 127.858 122.820 -0.156 0.000 2.264 311 A HA 0.328 4.648 4.320 -0.000 0.000 0.304 311 A C 1.073 178.418 177.584 -0.398 0.000 1.100 311 A CA -0.248 51.662 52.037 -0.211 0.000 0.839 311 A CB 0.518 19.396 19.000 -0.203 0.000 1.121 311 A HN 0.940 nan 8.150 nan 0.000 0.496 312 K N -0.510 119.351 120.400 -0.899 0.000 2.097 312 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 312 K C 0.343 176.537 176.600 -0.677 0.000 1.049 312 K CA 1.450 57.130 56.287 -1.011 0.000 0.933 312 K CB -0.138 31.525 32.500 -1.395 0.000 0.717 312 K HN 0.818 nan 8.250 nan 0.000 0.442 313 H N -0.609 118.306 119.070 -0.259 0.000 2.487 313 H HA 0.256 4.812 4.556 0.000 0.000 0.290 313 H C 0.322 175.573 175.328 -0.128 0.000 1.081 313 H CA 0.626 56.578 56.048 -0.160 0.000 1.116 313 H CB 0.524 30.202 29.762 -0.141 0.000 1.560 313 H HN 0.432 nan 8.280 nan 0.000 0.548 314 G N -0.400 108.340 108.800 -0.100 0.000 2.629 314 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 314 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 314 G C 0.107 174.930 174.900 -0.128 0.000 1.232 314 G CA -0.381 44.654 45.100 -0.108 0.000 0.803 314 G HN 0.781 nan 8.290 nan 0.000 0.638 315 G N -0.730 107.978 108.800 -0.154 0.000 2.760 315 G HA2 0.322 4.282 3.960 -0.000 0.000 0.246 315 G HA3 0.322 4.282 3.960 -0.000 0.000 0.246 315 G C -0.593 174.133 174.900 -0.290 0.000 1.359 315 G CA 0.359 45.413 45.100 -0.077 0.000 0.861 315 G HN 1.946 nan 8.290 nan 0.000 0.541 316 Y N -1.917 118.389 120.300 0.010 0.000 2.524 316 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 316 Y C 0.419 176.280 175.900 -0.066 0.000 1.005 316 Y CA -0.937 57.147 58.100 -0.027 0.000 1.025 316 Y CB 2.566 40.984 38.460 -0.070 0.000 1.275 316 Y HN 0.520 nan 8.280 nan 0.000 0.460 317 V N 1.309 121.273 119.914 0.083 0.000 2.513 317 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 317 V C -1.007 175.059 176.094 -0.046 0.000 1.035 317 V CA -1.242 61.090 62.300 0.053 0.000 0.889 317 V CB 1.286 33.152 31.823 0.072 0.000 0.988 317 V HN 0.690 nan 8.190 nan 0.000 0.440 318 W N 4.693 125.992 121.300 -0.003 0.000 2.238 318 W HA 0.641 5.300 4.660 -0.000 0.000 0.321 318 W C -0.147 176.258 176.519 -0.191 0.000 1.293 318 W CA -0.009 57.275 57.345 -0.103 0.000 1.204 318 W CB 0.593 30.008 29.460 -0.076 0.000 1.167 318 W HN 0.314 nan 8.180 nan 0.000 0.553 319 L N 1.855 122.970 121.223 -0.180 0.000 2.376 319 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 319 L C -0.572 175.995 176.870 -0.505 0.000 1.013 319 L CA -1.262 53.334 54.840 -0.407 0.000 0.822 319 L CB 2.424 44.076 42.059 -0.678 0.000 1.388 319 L HN 0.341 nan 8.230 nan 0.000 0.413 320 E N 0.050 119.897 120.200 -0.588 0.000 2.293 320 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 320 E C -1.678 174.490 176.600 -0.720 0.000 0.879 320 E CA -0.411 55.641 56.400 -0.580 0.000 0.756 320 E CB 2.520 31.826 29.700 -0.657 0.000 1.208 320 E HN 0.538 nan 8.360 nan 0.000 0.428 321 T N 2.839 117.262 114.554 -0.217 0.000 2.848 321 T HA 0.207 4.557 4.350 -0.000 0.000 0.285 321 T C -1.056 173.650 174.700 0.010 0.000 0.995 321 T CA -0.604 61.437 62.100 -0.097 0.000 0.970 321 T CB 1.520 70.404 68.868 0.027 0.000 0.976 321 T HN 0.438 nan 8.240 nan 0.000 0.441 322 Q N 1.988 121.852 119.800 0.106 0.000 2.331 322 Q HA 0.585 4.925 4.340 -0.000 0.000 0.257 322 Q C -0.287 175.734 176.000 0.035 0.000 0.957 322 Q CA -0.677 55.182 55.803 0.094 0.000 0.923 322 Q CB 0.729 29.551 28.738 0.140 0.000 1.212 322 Q HN 0.861 nan 8.270 nan 0.000 0.443 323 G N 2.135 110.938 108.800 0.005 0.000 2.416 323 G HA2 0.602 4.562 3.960 -0.000 0.000 0.329 323 G HA3 0.602 4.562 3.960 -0.000 0.000 0.329 323 G C -1.052 173.849 174.900 0.002 0.000 1.173 323 G CA -0.287 44.801 45.100 -0.019 0.000 0.929 323 G HN 0.537 nan 8.290 nan 0.000 0.475 324 T N 0.855 115.407 114.554 -0.003 0.000 2.991 324 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 324 T C -0.207 174.471 174.700 -0.037 0.000 1.015 324 T CA -0.351 61.751 62.100 0.005 0.000 1.007 324 T CB 1.751 70.629 68.868 0.017 0.000 1.034 324 T HN 0.387 nan 8.240 nan 0.000 0.446 325 V N 4.570 124.444 119.914 -0.067 0.000 2.530 325 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 325 V C 0.061 175.949 176.094 -0.343 0.000 1.048 325 V CA -0.768 61.373 62.300 -0.264 0.000 0.997 325 V CB 0.740 32.299 31.823 -0.440 0.000 0.987 325 V HN 0.685 nan 8.190 nan 0.000 0.477 326 I N 5.526 125.893 120.570 -0.339 0.000 2.321 326 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 326 I C -0.209 175.724 176.117 -0.307 0.000 0.998 326 I CA -0.418 60.757 61.300 -0.208 0.000 1.227 326 I CB 0.463 38.409 38.000 -0.090 0.000 1.368 326 I HN 0.533 nan 8.210 nan 0.000 0.466 335 Q N 0.574 120.313 119.800 -0.101 0.000 2.304 335 Q HA 0.318 4.658 4.340 -0.000 0.000 0.204 335 Q C 0.368 176.340 176.000 -0.047 0.000 0.936 335 Q CA 1.227 57.002 55.803 -0.045 0.000 0.878 335 Q CB 0.375 29.098 28.738 -0.026 0.000 0.983 335 Q HN 0.767 nan 8.270 nan 0.000 0.516 336 C N -1.998 117.251 119.300 -0.085 0.000 3.216 336 C HA 0.625 5.085 4.460 -0.000 0.000 0.346 336 C C -1.119 173.830 174.990 -0.069 0.000 1.384 336 C CA -1.474 57.518 59.018 -0.044 0.000 1.208 336 C CB 0.229 27.961 27.740 -0.013 0.000 1.483 336 C HN 0.295 nan 8.230 nan 0.000 0.453 337 I N 1.820 122.384 120.570 -0.011 0.000 2.433 337 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 337 I C -0.348 175.796 176.117 0.045 0.000 1.001 337 I CA -0.465 60.827 61.300 -0.014 0.000 1.119 337 I CB 1.720 39.700 38.000 -0.034 0.000 1.289 337 I HN 0.542 nan 8.210 nan 0.000 0.438 338 M N 5.322 124.936 119.600 0.023 0.000 2.205 338 M HA 0.364 4.844 4.480 -0.000 0.000 0.344 338 M C -1.073 175.256 176.300 0.050 0.000 1.085 338 M CA -0.364 54.969 55.300 0.055 0.000 1.001 338 M CB 1.192 33.809 32.600 0.029 0.000 1.626 338 M HN 0.539 nan 8.290 nan 0.000 0.442 339 C N 3.160 122.510 119.300 0.084 0.000 2.379 339 C HA 0.742 5.202 4.460 -0.000 0.000 0.323 339 C C 0.187 175.196 174.990 0.030 0.000 1.262 339 C CA -0.872 58.169 59.018 0.039 0.000 1.581 339 C CB 1.638 29.391 27.740 0.022 0.000 2.221 339 C HN 0.637 nan 8.230 nan 0.000 0.497 340 V N 5.211 125.138 119.914 0.021 0.000 2.328 340 V HA 0.367 4.487 4.120 -0.000 0.000 0.278 340 V C -0.347 175.750 176.094 0.005 0.000 1.021 340 V CA -0.308 62.005 62.300 0.020 0.000 0.838 340 V CB 0.781 32.645 31.823 0.068 0.000 0.999 340 V HN 0.809 nan 8.190 nan 0.000 0.447 341 N N 4.664 123.224 118.700 -0.234 0.000 2.392 341 N HA 0.532 5.272 4.740 -0.000 0.000 0.283 341 N C -1.279 174.077 175.510 -0.257 0.000 1.003 341 N CA -0.350 52.429 53.050 -0.452 0.000 0.892 341 N CB 2.319 40.089 38.487 -1.196 0.000 1.193 341 N HN 0.690 nan 8.380 nan 0.000 0.487 342 Y N -1.438 118.741 120.300 -0.201 0.000 2.391 342 Y HA 0.556 5.106 4.550 0.000 0.000 0.341 342 Y C -0.202 175.688 175.900 -0.018 0.000 0.965 342 Y CA -1.364 56.687 58.100 -0.082 0.000 1.067 342 Y CB 0.259 38.690 38.460 -0.049 0.000 1.199 342 Y HN 0.056 nan 8.280 nan 0.000 0.450 343 V N 4.960 124.964 119.914 0.149 0.000 2.583 343 V HA 0.151 4.271 4.120 -0.000 0.000 0.287 343 V C 0.620 176.778 176.094 0.107 0.000 1.051 343 V CA -0.234 62.135 62.300 0.115 0.000 1.010 343 V CB 1.252 33.166 31.823 0.151 0.000 0.988 343 V HN 0.955 nan 8.190 nan 0.000 0.478 344 L N 3.764 125.046 121.223 0.099 0.000 2.766 344 L HA 0.307 4.647 4.340 -0.000 0.000 0.242 344 L C 0.626 177.555 176.870 0.098 0.000 1.136 344 L CA 0.244 55.139 54.840 0.090 0.000 0.933 344 L CB 0.507 42.601 42.059 0.059 0.000 1.241 344 L HN 0.818 nan 8.230 nan 0.000 0.522 345 S N -2.305 113.481 115.700 0.143 0.000 2.615 345 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 345 S C -0.839 173.838 174.600 0.128 0.000 1.161 345 S CA -1.026 57.267 58.200 0.154 0.000 0.817 345 S CB 2.011 65.383 63.200 0.287 0.000 1.131 345 S HN -0.079 nan 8.310 nan 0.000 0.467 346 E N 0.693 120.959 120.200 0.110 0.000 2.391 346 E HA 0.325 4.675 4.350 -0.000 0.000 0.255 346 E C 0.041 176.701 176.600 0.100 0.000 1.187 346 E CA -0.377 56.073 56.400 0.084 0.000 0.941 346 E CB 0.435 30.177 29.700 0.069 0.000 1.010 346 E HN 0.644 nan 8.360 nan 0.000 0.458 347 I N 1.690 122.298 120.570 0.064 0.000 2.683 347 I HA -0.111 4.059 4.170 -0.000 0.000 0.286 347 I C 0.591 176.758 176.117 0.083 0.000 1.175 347 I CA 0.999 62.334 61.300 0.059 0.000 1.429 347 I CB 0.069 38.077 38.000 0.014 0.000 1.371 347 I HN 0.170 nan 8.210 nan 0.000 0.569 348 E N 7.157 127.426 120.200 0.114 0.000 2.176 348 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 348 E C -0.909 175.772 176.600 0.135 0.000 0.893 348 E CA -0.846 55.634 56.400 0.132 0.000 0.761 348 E CB 2.101 31.910 29.700 0.182 0.000 1.133 348 E HN 0.447 nan 8.360 nan 0.000 0.409 349 K N 0.000 120.464 120.400 0.107 0.000 2.780 349 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 349 K CA 0.000 56.347 56.287 0.101 0.000 0.838 349 K CB 0.000 32.535 32.500 0.059 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543