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 1u3z_1_A DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI MLLCDKVQKD DIQIRFYEEE ENGGVWEGFG DATA SEQUENCE DFSPTDVHRQ FAICFKTPKY KDVNITKPAS VFVQLRRKSD LETSEPKPFL DATA SEQUENCE YYPE 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 247 N HA 0.000 nan 4.740 nan 0.000 0.220 247 N C 0.000 175.515 175.510 0.009 0.000 1.280 247 N CA 0.000 53.054 53.050 0.007 0.000 0.885 247 N CB 0.000 38.491 38.487 0.006 0.000 1.341 248 L N 1.342 122.568 121.223 0.004 0.000 2.312 248 L HA 0.568 4.909 4.340 0.001 0.000 0.281 248 L C 0.229 177.106 176.870 0.013 0.000 1.070 248 L CA 0.217 55.060 54.840 0.005 0.000 0.805 248 L CB 1.066 43.123 42.059 -0.002 0.000 1.174 248 L HN 0.201 nan 8.230 nan 0.000 0.434 249 K N 3.440 123.853 120.400 0.021 0.000 2.565 249 K HA 0.492 4.812 4.320 0.001 0.000 0.251 249 K C -1.355 175.264 176.600 0.031 0.000 0.956 249 K CA -0.485 55.819 56.287 0.028 0.000 0.809 249 K CB 1.359 33.881 32.500 0.037 0.000 1.267 249 K HN 0.494 nan 8.250 nan 0.000 0.438 250 I N 5.463 126.048 120.570 0.025 0.000 2.347 250 I HA 0.022 4.193 4.170 0.001 0.000 0.294 250 I C 1.204 177.346 176.117 0.041 0.000 1.090 250 I CA -0.387 60.930 61.300 0.029 0.000 1.314 250 I CB 1.157 39.167 38.000 0.016 0.000 1.423 250 I HN 0.485 nan 8.210 nan 0.000 0.503 251 V N 5.936 125.880 119.914 0.051 0.000 2.379 251 V HA 0.036 4.156 4.120 0.001 0.000 0.243 251 V C 0.983 177.105 176.094 0.046 0.000 1.035 251 V CA 1.174 63.503 62.300 0.049 0.000 1.035 251 V CB -0.329 31.527 31.823 0.056 0.000 0.673 251 V HN 0.756 nan 8.190 nan 0.000 0.457 252 R N -1.149 119.383 120.500 0.054 0.000 2.629 252 R HA 0.573 4.914 4.340 0.001 0.000 0.266 252 R C -1.781 174.561 176.300 0.069 0.000 1.051 252 R CA -0.505 55.627 56.100 0.053 0.000 0.895 252 R CB 1.755 32.081 30.300 0.043 0.000 1.246 252 R HN 0.187 nan 8.270 nan 0.000 0.459 253 M N 2.337 121.982 119.600 0.075 0.000 2.395 253 M HA 0.207 4.688 4.480 0.001 0.000 0.307 253 M C 0.113 176.456 176.300 0.072 0.000 1.091 253 M CA -0.656 54.703 55.300 0.098 0.000 0.919 253 M CB 2.053 34.739 32.600 0.143 0.000 1.662 253 M HN 0.706 nan 8.290 nan 0.000 0.440 254 D N 1.116 121.550 120.400 0.057 0.000 2.347 254 D HA -0.015 4.626 4.640 0.001 0.000 0.215 254 D C 0.075 176.395 176.300 0.033 0.000 0.976 254 D CA 0.912 54.931 54.000 0.032 0.000 0.884 254 D CB 0.441 41.249 40.800 0.013 0.000 0.915 254 D HN 0.238 nan 8.370 nan 0.000 0.526 255 R N -0.599 119.938 120.500 0.062 0.000 2.604 255 R HA 0.359 4.700 4.340 0.001 0.000 0.281 255 R C -0.292 176.084 176.300 0.127 0.000 1.020 255 R CA -0.124 56.015 56.100 0.064 0.000 0.899 255 R CB 1.832 32.174 30.300 0.070 0.000 1.205 255 R HN 0.129 nan 8.270 nan 0.000 0.450 256 T N -1.912 112.646 114.554 0.007 0.000 3.288 256 T HA 0.582 4.932 4.350 0.001 0.000 0.293 256 T C 0.110 174.436 174.700 -0.624 0.000 1.008 256 T CA -0.282 61.792 62.100 -0.044 0.000 0.929 256 T CB 0.539 69.395 68.868 -0.021 0.000 1.152 256 T HN 0.555 nan 8.240 nan 0.000 0.517 257 A N -0.244 122.167 122.820 -0.681 0.000 2.594 257 A HA 1.017 5.338 4.320 0.001 0.000 0.291 257 A C -0.275 177.014 177.584 -0.492 0.000 1.105 257 A CA -0.532 50.955 52.037 -0.916 0.000 0.694 257 A CB 1.473 20.310 19.000 -0.271 0.000 1.291 257 A HN 0.960 nan 8.150 nan 0.000 0.410 258 G N -1.354 107.160 108.800 -0.477 0.000 2.547 258 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 258 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 258 G C -0.931 173.406 174.900 -0.938 0.000 1.471 258 G CA 0.080 44.984 45.100 -0.326 0.000 0.798 258 G HN 1.601 nan 8.290 nan 0.000 0.504 259 C N 1.144 119.961 119.300 -0.805 0.000 2.652 259 C HA 0.406 4.867 4.460 0.001 0.000 0.412 259 C C 2.488 177.421 174.990 -0.095 0.000 1.294 259 C CA 0.172 58.785 59.018 -0.675 0.000 2.127 259 C CB 0.134 27.730 27.740 -0.241 0.000 2.691 259 C HN 1.295 nan 8.230 nan 0.000 0.615 260 V N 3.437 123.300 119.914 -0.085 0.000 2.546 260 V HA -0.141 3.979 4.120 0.001 0.000 0.254 260 V C 1.952 178.007 176.094 -0.066 0.000 1.076 260 V CA 2.611 64.850 62.300 -0.100 0.000 1.087 260 V CB -1.959 29.805 31.823 -0.098 0.000 0.674 260 V HN 1.033 nan 8.190 nan 0.000 0.470 261 T N -2.302 112.239 114.554 -0.022 0.000 3.051 261 T HA 0.352 4.703 4.350 0.001 0.000 0.269 261 T C 1.343 176.057 174.700 0.024 0.000 1.127 261 T CA 0.892 62.991 62.100 -0.002 0.000 1.107 261 T CB -0.836 68.037 68.868 0.008 0.000 0.898 261 T HN 1.833 nan 8.240 nan 0.000 0.517 262 G N 0.541 109.378 108.800 0.061 0.000 2.750 262 G HA2 0.278 4.239 3.960 0.001 0.000 0.228 262 G HA3 0.278 4.239 3.960 0.001 0.000 0.228 262 G C 0.681 175.618 174.900 0.061 0.000 1.367 262 G CA 0.027 45.178 45.100 0.086 0.000 0.871 262 G HN 1.680 nan 8.290 nan 0.000 0.560 263 G N -1.344 107.493 108.800 0.061 0.000 2.148 263 G HA2 -0.137 3.824 3.960 0.001 0.000 0.254 263 G HA3 -0.137 3.824 3.960 0.001 0.000 0.254 263 G C 0.164 175.085 174.900 0.036 0.000 0.981 263 G CA 1.506 46.638 45.100 0.052 0.000 0.670 263 G HN 1.231 nan 8.290 nan 0.000 0.528 264 E N 0.703 120.919 120.200 0.028 0.000 2.216 264 E HA 0.381 4.732 4.350 0.001 0.000 0.279 264 E C -0.105 176.458 176.600 -0.061 0.000 0.997 264 E CA -0.724 55.679 56.400 0.004 0.000 0.817 264 E CB 1.023 30.741 29.700 0.030 0.000 1.096 264 E HN 0.256 nan 8.360 nan 0.000 0.393 265 E N 2.667 122.824 120.200 -0.072 0.000 2.324 265 E HA 0.180 4.530 4.350 0.001 0.000 0.271 265 E C -0.231 176.233 176.600 -0.226 0.000 1.028 265 E CA 0.314 56.628 56.400 -0.143 0.000 0.890 265 E CB 0.720 30.375 29.700 -0.076 0.000 1.004 265 E HN 0.387 nan 8.360 nan 0.000 0.431 266 I N 2.815 123.097 120.570 -0.481 0.000 2.608 266 I HA 0.346 4.517 4.170 0.001 0.000 0.295 266 I C -0.060 175.830 176.117 -0.379 0.000 1.049 266 I CA -0.793 60.228 61.300 -0.465 0.000 1.063 266 I CB 2.008 39.628 38.000 -0.633 0.000 1.248 266 I HN 0.260 nan 8.210 nan 0.000 0.424 267 M N 6.804 126.327 119.600 -0.129 0.000 2.227 267 M HA 0.546 5.026 4.480 0.001 0.000 0.335 267 M C -1.868 174.474 176.300 0.070 0.000 1.053 267 M CA -0.687 54.603 55.300 -0.017 0.000 0.973 267 M CB 1.950 34.542 32.600 -0.014 0.000 1.623 267 M HN 0.537 nan 8.290 nan 0.000 0.434 268 L N 6.146 127.451 121.223 0.136 0.000 2.385 268 L HA 0.630 4.971 4.340 0.001 0.000 0.273 268 L C -1.852 175.082 176.870 0.107 0.000 0.990 268 L CA -0.671 54.261 54.840 0.153 0.000 0.821 268 L CB 1.633 43.839 42.059 0.244 0.000 1.279 268 L HN 0.738 nan 8.230 nan 0.000 0.412 269 L N 5.155 126.434 121.223 0.095 0.000 2.295 269 L HA 0.602 4.943 4.340 0.001 0.000 0.285 269 L C -0.425 176.504 176.870 0.099 0.000 1.035 269 L CA -0.699 54.203 54.840 0.104 0.000 0.806 269 L CB 1.377 43.489 42.059 0.089 0.000 1.214 269 L HN 0.747 nan 8.230 nan 0.000 0.426 270 C N -0.989 118.388 119.300 0.128 0.000 2.889 270 C HA 0.617 5.078 4.460 0.001 0.000 0.307 270 C C -0.080 175.028 174.990 0.197 0.000 1.251 270 C CA -1.134 57.950 59.018 0.110 0.000 1.593 270 C CB 1.682 29.452 27.740 0.051 0.000 2.104 270 C HN 0.670 nan 8.230 nan 0.000 0.476 271 D N 0.806 121.301 120.400 0.158 0.000 2.369 271 D HA 0.396 5.037 4.640 0.001 0.000 0.241 271 D C 0.499 176.846 176.300 0.078 0.000 1.271 271 D CA 0.387 54.520 54.000 0.221 0.000 0.942 271 D CB 0.441 41.322 40.800 0.135 0.000 1.129 271 D HN 1.028 nan 8.370 nan 0.000 0.476 272 K N -0.149 120.227 120.400 -0.040 0.000 2.484 272 K HA 0.420 4.741 4.320 0.001 0.000 0.280 272 K C 0.125 176.576 176.600 -0.249 0.000 1.013 272 K CA -0.219 55.782 56.287 -0.477 0.000 1.029 272 K CB -0.385 31.845 32.500 -0.450 0.000 0.902 272 K HN 0.418 nan 8.250 nan 0.000 0.481 273 V N -1.282 118.468 119.914 -0.272 0.000 3.074 273 V HA 0.679 4.800 4.120 0.001 0.000 0.314 273 V C -0.900 175.110 176.094 -0.140 0.000 1.117 273 V CA -1.256 60.959 62.300 -0.142 0.000 1.014 273 V CB 2.304 34.082 31.823 -0.076 0.000 1.057 273 V HN 0.759 nan 8.190 nan 0.000 0.438 274 Q N 1.835 121.589 119.800 -0.075 0.000 2.314 274 Q HA 0.317 4.658 4.340 0.001 0.000 0.259 274 Q C 0.833 176.826 176.000 -0.011 0.000 0.951 274 Q CA -0.370 55.401 55.803 -0.053 0.000 0.909 274 Q CB 1.822 30.535 28.738 -0.042 0.000 1.236 274 Q HN 1.021 nan 8.270 nan 0.000 0.444 275 K N 1.288 121.689 120.400 0.001 0.000 2.218 275 K HA -0.170 4.151 4.320 0.001 0.000 0.205 275 K C 0.046 176.680 176.600 0.058 0.000 1.046 275 K CA 1.602 57.923 56.287 0.056 0.000 0.933 275 K CB 0.285 32.818 32.500 0.054 0.000 0.728 275 K HN 0.341 nan 8.250 nan 0.000 0.454 276 D N 0.408 120.816 120.400 0.015 0.000 2.349 276 D HA -0.008 4.632 4.640 0.001 0.000 0.214 276 D C -0.117 176.171 176.300 -0.020 0.000 1.063 276 D CA 0.472 54.467 54.000 -0.009 0.000 0.847 276 D CB 0.386 41.175 40.800 -0.018 0.000 0.933 276 D HN 0.221 nan 8.370 nan 0.000 0.513 277 D N 0.656 121.053 120.400 -0.005 0.000 2.957 277 D HA 0.213 4.854 4.640 0.001 0.000 0.352 277 D C -1.147 175.160 176.300 0.011 0.000 1.352 277 D CA -0.344 53.649 54.000 -0.011 0.000 0.831 277 D CB 0.125 40.914 40.800 -0.018 0.000 1.147 277 D HN -0.058 nan 8.370 nan 0.000 0.467 278 I N 1.148 121.744 120.570 0.044 0.000 2.692 278 I HA 0.341 4.512 4.170 0.001 0.000 0.293 278 I C -1.662 174.563 176.117 0.180 0.000 1.200 278 I CA -0.372 60.991 61.300 0.104 0.000 1.036 278 I CB 1.671 39.743 38.000 0.121 0.000 1.258 278 I HN 0.032 nan 8.210 nan 0.000 0.421 279 Q N 6.573 126.480 119.800 0.179 0.000 2.484 279 Q HA 0.754 5.095 4.340 0.001 0.000 0.285 279 Q C -1.517 174.622 176.000 0.231 0.000 1.097 279 Q CA -0.989 54.965 55.803 0.252 0.000 0.802 279 Q CB 2.773 31.614 28.738 0.172 0.000 1.444 279 Q HN 0.567 nan 8.270 nan 0.000 0.429 280 I N 1.333 122.059 120.570 0.260 0.000 2.411 280 I HA 0.413 4.584 4.170 0.001 0.000 0.284 280 I C -0.622 175.544 176.117 0.081 0.000 1.012 280 I CA -0.510 60.789 61.300 -0.001 0.000 1.119 280 I CB 1.573 39.352 38.000 -0.369 0.000 1.261 280 I HN 0.490 nan 8.210 nan 0.000 0.448 281 R N 6.146 126.622 120.500 -0.040 0.000 2.255 281 R HA 0.517 4.858 4.340 0.001 0.000 0.326 281 R C -1.487 174.729 176.300 -0.139 0.000 0.986 281 R CA -0.495 55.475 56.100 -0.216 0.000 0.847 281 R CB 0.873 31.071 30.300 -0.170 0.000 1.111 281 R HN 0.287 nan 8.270 nan 0.000 0.452 282 F N 5.407 125.193 119.950 -0.273 0.000 2.408 282 F HA 0.340 4.867 4.527 0.001 0.000 0.344 282 F C -0.203 175.538 175.800 -0.099 0.000 1.112 282 F CA -0.183 57.757 58.000 -0.100 0.000 1.096 282 F CB 1.016 40.026 39.000 0.016 0.000 1.129 282 F HN 0.437 nan 8.300 nan 0.000 0.486 283 Y N -0.261 120.149 120.300 0.184 0.000 2.625 283 Y HA 0.725 5.276 4.550 0.001 0.000 0.338 283 Y C -1.467 174.720 175.900 0.477 0.000 1.123 283 Y CA -1.550 56.662 58.100 0.187 0.000 1.046 283 Y CB 1.598 40.070 38.460 0.021 0.000 1.299 283 Y HN 0.586 nan 8.280 nan 0.000 0.464 284 E N 1.351 121.926 120.200 0.625 0.000 2.278 284 E HA 0.267 4.618 4.350 0.001 0.000 0.272 284 E C -1.734 175.133 176.600 0.446 0.000 0.890 284 E CA -0.677 56.030 56.400 0.513 0.000 0.770 284 E CB 1.655 31.682 29.700 0.545 0.000 1.212 284 E HN 0.832 nan 8.360 nan 0.000 0.415 285 E N 3.392 123.822 120.200 0.382 0.000 2.180 285 E HA 0.068 4.419 4.350 0.001 0.000 0.283 285 E C -0.516 176.214 176.600 0.216 0.000 1.061 285 E CA -0.395 56.170 56.400 0.275 0.000 0.861 285 E CB 0.836 30.679 29.700 0.238 0.000 1.056 285 E HN 0.353 nan 8.360 nan 0.000 0.407 286 E N 2.223 122.531 120.200 0.181 0.000 2.374 286 E HA 0.016 4.367 4.350 0.001 0.000 0.260 286 E C 1.189 177.852 176.600 0.105 0.000 1.101 286 E CA 0.152 56.633 56.400 0.135 0.000 0.907 286 E CB 0.441 30.212 29.700 0.117 0.000 1.014 286 E HN 0.711 nan 8.360 nan 0.000 0.427 287 E N 1.549 121.800 120.200 0.085 0.000 2.204 287 E HA -0.194 4.157 4.350 0.001 0.000 0.194 287 E C 1.089 177.722 176.600 0.056 0.000 0.989 287 E CA 1.475 57.916 56.400 0.067 0.000 0.824 287 E CB -0.993 28.741 29.700 0.056 0.000 0.756 287 E HN 0.595 nan 8.360 nan 0.000 0.477 288 N N -1.075 117.658 118.700 0.056 0.000 2.421 288 N HA 0.282 5.022 4.740 0.001 0.000 0.201 288 N C 1.438 176.977 175.510 0.049 0.000 1.198 288 N CA 0.866 53.944 53.050 0.047 0.000 0.838 288 N CB 0.477 38.990 38.487 0.043 0.000 1.011 288 N HN 0.523 nan 8.380 nan 0.000 0.463 289 G N -1.725 107.109 108.800 0.056 0.000 2.245 289 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 289 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 289 G C 0.524 175.461 174.900 0.062 0.000 0.985 289 G CA 0.104 45.236 45.100 0.054 0.000 0.625 289 G HN 0.811 nan 8.290 nan 0.000 0.536 290 G N -1.119 107.725 108.800 0.072 0.000 2.636 290 G HA2 0.547 4.508 3.960 0.001 0.000 0.246 290 G HA3 0.547 4.508 3.960 0.001 0.000 0.246 290 G C -0.353 174.617 174.900 0.116 0.000 1.216 290 G CA 0.469 45.619 45.100 0.084 0.000 0.854 290 G HN 1.145 nan 8.290 nan 0.000 0.572 291 V N 1.258 121.247 119.914 0.125 0.000 2.509 291 V HA 0.218 4.339 4.120 0.001 0.000 0.289 291 V C -0.767 175.440 176.094 0.187 0.000 1.026 291 V CA -0.856 61.545 62.300 0.168 0.000 0.872 291 V CB 1.357 33.244 31.823 0.105 0.000 1.017 291 V HN 0.848 nan 8.190 nan 0.000 0.436 292 W N 5.638 126.996 121.300 0.097 0.000 2.190 292 W HA 0.537 5.198 4.660 0.001 0.000 0.330 292 W C 0.361 176.947 176.519 0.112 0.000 1.299 292 W CA 0.117 57.502 57.345 0.067 0.000 1.215 292 W CB 0.686 30.160 29.460 0.023 0.000 1.147 292 W HN 0.724 nan 8.180 nan 0.000 0.563 293 E N 4.681 124.222 120.200 -1.100 0.000 2.356 293 E HA 0.768 5.119 4.350 0.001 0.000 0.275 293 E C -0.740 174.940 176.600 -1.535 0.000 0.904 293 E CA -1.237 54.458 56.400 -1.175 0.000 0.757 293 E CB 1.657 31.020 29.700 -0.561 0.000 1.232 293 E HN 0.606 nan 8.360 nan 0.000 0.442 294 G N 1.282 109.266 108.800 -1.360 0.000 2.672 294 G HA2 0.658 4.619 3.960 0.001 0.000 0.292 294 G HA3 0.658 4.619 3.960 0.001 0.000 0.292 294 G C -1.758 172.777 174.900 -0.608 0.000 1.375 294 G CA -0.855 43.830 45.100 -0.692 0.000 0.890 294 G HN 0.325 nan 8.290 nan 0.000 0.476 295 F N 0.060 120.007 119.950 -0.005 0.000 2.540 295 F HA 0.581 5.109 4.527 0.001 0.000 0.317 295 F C 0.967 176.851 175.800 0.140 0.000 1.104 295 F CA -0.581 57.473 58.000 0.089 0.000 0.913 295 F CB 2.359 41.368 39.000 0.015 0.000 1.170 295 F HN 0.685 nan 8.300 nan 0.000 0.450 296 G N 1.000 110.037 108.800 0.394 0.000 2.414 296 G HA2 0.197 4.157 3.960 0.001 0.000 0.236 296 G HA3 0.197 4.157 3.960 0.001 0.000 0.236 296 G C -1.020 174.164 174.900 0.473 0.000 1.293 296 G CA -0.213 45.145 45.100 0.430 0.000 0.869 296 G HN 0.617 nan 8.290 nan 0.000 0.556 297 D N 1.384 122.072 120.400 0.480 0.000 2.359 297 D HA 0.545 5.186 4.640 0.001 0.000 0.230 297 D C -0.328 176.245 176.300 0.455 0.000 1.118 297 D CA -0.439 53.752 54.000 0.320 0.000 0.844 297 D CB 0.095 41.026 40.800 0.219 0.000 1.059 297 D HN 0.286 nan 8.370 nan 0.000 0.493 298 F N 0.354 120.391 119.950 0.146 0.000 2.807 298 F HA 0.634 5.161 4.527 0.001 0.000 0.316 298 F C -1.346 174.502 175.800 0.080 0.000 1.162 298 F CA -1.059 57.022 58.000 0.134 0.000 0.910 298 F CB 0.631 39.743 39.000 0.186 0.000 1.314 298 F HN 0.042 nan 8.300 nan 0.000 0.454 299 S N 0.888 116.672 115.700 0.140 0.000 2.648 299 S HA 0.527 4.998 4.470 0.001 0.000 0.305 299 S C -2.266 172.432 174.600 0.164 0.000 1.094 299 S CA -1.368 56.843 58.200 0.018 0.000 0.983 299 S CB 2.211 65.438 63.200 0.045 0.000 1.101 299 S HN 0.570 nan 8.310 nan 0.000 0.514 300 P HA -0.138 nan 4.420 nan 0.000 0.217 300 P C 1.513 178.901 177.300 0.146 0.000 1.148 300 P CA 1.432 64.608 63.100 0.128 0.000 0.828 300 P CB -0.329 31.400 31.700 0.048 0.000 0.783 301 T N -4.426 110.201 114.554 0.122 0.000 3.007 301 T HA -0.106 4.245 4.350 0.001 0.000 0.270 301 T C 1.240 176.028 174.700 0.146 0.000 1.107 301 T CA 1.049 63.217 62.100 0.113 0.000 1.118 301 T CB -0.795 68.124 68.868 0.087 0.000 0.889 301 T HN 0.060 nan 8.240 nan 0.000 0.506 302 D N 1.171 121.694 120.400 0.204 0.000 2.363 302 D HA 0.111 4.752 4.640 0.001 0.000 0.226 302 D C 0.167 176.569 176.300 0.170 0.000 1.020 302 D CA 0.182 54.306 54.000 0.206 0.000 0.892 302 D CB 0.159 41.135 40.800 0.293 0.000 0.900 302 D HN 0.333 nan 8.370 nan 0.000 0.531 303 V N 1.496 121.519 119.914 0.181 0.000 2.406 303 V HA 0.049 4.170 4.120 0.001 0.000 0.272 303 V C -0.056 176.125 176.094 0.145 0.000 1.043 303 V CA -0.639 61.737 62.300 0.128 0.000 0.915 303 V CB 0.970 32.867 31.823 0.123 0.000 0.988 303 V HN 0.089 nan 8.190 nan 0.000 0.466 304 H N 6.929 126.031 119.070 0.053 0.000 2.741 304 H HA 0.380 4.936 4.556 0.001 0.000 0.282 304 H C 0.769 176.149 175.328 0.087 0.000 1.122 304 H CA -0.607 55.482 56.048 0.068 0.000 1.293 304 H CB -0.030 29.775 29.762 0.072 0.000 1.415 304 H HN 0.541 nan 8.280 nan 0.000 0.472 305 R N 4.244 124.610 120.500 -0.223 0.000 3.516 305 R HA -0.292 4.049 4.340 0.001 0.000 0.271 305 R C 0.144 176.361 176.300 -0.139 0.000 1.098 305 R CA 1.088 57.063 56.100 -0.208 0.000 0.732 305 R CB -2.629 27.459 30.300 -0.354 0.000 1.152 305 R HN 1.059 nan 8.270 nan 0.000 0.455 306 Q N -3.276 116.423 119.800 -0.168 0.000 2.362 306 Q HA -0.254 4.087 4.340 0.001 0.000 0.220 306 Q C 0.037 175.743 176.000 -0.490 0.000 0.713 306 Q CA 1.869 57.471 55.803 -0.336 0.000 1.345 306 Q CB -1.353 27.086 28.738 -0.499 0.000 1.570 306 Q HN 0.464 nan 8.270 nan 0.000 0.701 307 F N -1.270 118.662 119.950 -0.031 0.000 2.798 307 F HA 0.567 5.095 4.527 0.001 0.000 0.328 307 F C 0.638 176.464 175.800 0.043 0.000 1.098 307 F CA 0.401 58.401 58.000 -0.001 0.000 1.172 307 F CB 1.433 40.424 39.000 -0.014 0.000 1.072 307 F HN 0.135 nan 8.300 nan 0.000 0.555 308 A N 0.360 123.303 122.820 0.206 0.000 2.606 308 A HA 0.836 5.157 4.320 0.001 0.000 0.293 308 A C -1.458 176.188 177.584 0.104 0.000 1.082 308 A CA -0.482 51.659 52.037 0.173 0.000 0.685 308 A CB 1.385 20.524 19.000 0.232 0.000 1.284 308 A HN 0.062 nan 8.150 nan 0.000 0.408 309 I N 0.146 120.745 120.570 0.050 0.000 2.569 309 I HA 0.366 4.537 4.170 0.001 0.000 0.290 309 I C -0.920 175.232 176.117 0.058 0.000 1.088 309 I CA -0.472 60.803 61.300 -0.043 0.000 1.047 309 I CB 2.094 39.907 38.000 -0.312 0.000 1.237 309 I HN 0.597 nan 8.210 nan 0.000 0.421 310 C N 6.164 125.494 119.300 0.051 0.000 2.319 310 C HA 0.801 5.262 4.460 0.001 0.000 0.335 310 C C -0.268 174.818 174.990 0.160 0.000 1.274 310 C CA -0.441 58.620 59.018 0.072 0.000 1.806 310 C CB -0.123 27.643 27.740 0.043 0.000 2.329 310 C HN 0.650 nan 8.230 nan 0.000 0.524 311 F N 0.545 120.491 119.950 -0.006 0.000 2.711 311 F HA 0.726 5.253 4.527 0.001 0.000 0.313 311 F C -1.144 174.725 175.800 0.115 0.000 1.141 311 F CA -1.348 56.706 58.000 0.089 0.000 0.941 311 F CB 0.977 40.013 39.000 0.060 0.000 1.349 311 F HN 0.296 nan 8.300 nan 0.000 0.464 312 K N 1.216 121.769 120.400 0.255 0.000 2.207 312 K HA 0.512 4.833 4.320 0.001 0.000 0.255 312 K C -0.584 176.178 176.600 0.270 0.000 0.941 312 K CA -0.880 55.471 56.287 0.107 0.000 0.825 312 K CB 2.016 34.582 32.500 0.111 0.000 1.119 312 K HN 0.873 nan 8.250 nan 0.000 0.430 313 T N 0.380 114.997 114.554 0.104 0.000 2.900 313 T HA 0.190 4.540 4.350 0.001 0.000 0.307 313 T C -2.098 172.609 174.700 0.011 0.000 1.065 313 T CA -1.356 60.756 62.100 0.021 0.000 1.105 313 T CB 0.427 69.265 68.868 -0.050 0.000 0.979 313 T HN 0.291 nan 8.240 nan 0.000 0.544 314 P HA 0.260 nan 4.420 nan 0.000 0.276 314 P C -0.426 176.927 177.300 0.089 0.000 1.244 314 P CA -0.836 62.276 63.100 0.021 0.000 0.801 314 P CB 0.661 32.364 31.700 0.005 0.000 1.006 315 K N 1.820 122.274 120.400 0.089 0.000 2.451 315 K HA 0.000 4.321 4.320 0.001 0.000 0.280 315 K C -0.257 176.343 176.600 -0.001 0.000 1.020 315 K CA -0.176 56.130 56.287 0.031 0.000 1.008 315 K CB -0.109 32.409 32.500 0.031 0.000 0.917 315 K HN 0.354 nan 8.250 nan 0.000 0.478 316 Y N 3.651 123.632 120.300 -0.531 0.000 2.330 316 Y HA -0.035 4.515 4.550 0.001 0.000 0.341 316 Y C 1.205 176.717 175.900 -0.646 0.000 1.278 316 Y CA 0.061 57.580 58.100 -0.969 0.000 1.453 316 Y CB 0.905 38.491 38.460 -1.457 0.000 1.342 316 Y HN 0.683 nan 8.280 nan 0.000 0.590 317 K N 0.307 119.576 120.400 -1.885 0.000 2.209 317 K HA -0.099 4.221 4.320 0.001 0.000 0.204 317 K C -0.344 175.835 176.600 -0.701 0.000 1.048 317 K CA 1.790 57.389 56.287 -1.146 0.000 0.940 317 K CB 0.091 31.769 32.500 -1.370 0.000 0.729 317 K HN 0.436 nan 8.250 nan 0.000 0.451 318 D N 1.044 120.999 120.400 -0.742 0.000 2.421 318 D HA 0.034 4.674 4.640 0.001 0.000 0.254 318 D C 0.449 176.701 176.300 -0.079 0.000 1.238 318 D CA -0.679 53.151 54.000 -0.284 0.000 0.919 318 D CB 2.014 42.683 40.800 -0.218 0.000 1.152 318 D HN -0.000 nan 8.370 nan 0.000 0.552 319 V N 1.521 121.387 119.914 -0.080 0.000 3.510 319 V HA 0.164 4.284 4.120 0.001 0.000 0.270 319 V C 0.478 176.563 176.094 -0.015 0.000 1.201 319 V CA 0.577 62.855 62.300 -0.037 0.000 1.166 319 V CB -0.417 31.382 31.823 -0.040 0.000 0.825 319 V HN 0.329 nan 8.190 nan 0.000 0.484 320 N N 1.305 119.996 118.700 -0.016 0.000 2.204 320 N HA 0.332 5.072 4.740 0.001 0.000 0.219 320 N C 0.588 176.100 175.510 0.003 0.000 1.151 320 N CA 0.038 53.084 53.050 -0.007 0.000 0.867 320 N CB 0.574 39.052 38.487 -0.014 0.000 1.043 320 N HN 0.782 nan 8.380 nan 0.000 0.516 321 I N -0.766 119.813 120.570 0.015 0.000 2.892 321 I HA 0.058 4.229 4.170 0.001 0.000 0.287 321 I C 1.350 177.476 176.117 0.014 0.000 1.205 321 I CA 0.118 61.430 61.300 0.020 0.000 1.409 321 I CB 0.659 38.679 38.000 0.033 0.000 1.367 321 I HN -0.113 nan 8.210 nan 0.000 0.597 322 T N 0.376 114.937 114.554 0.011 0.000 3.010 322 T HA 0.280 4.631 4.350 0.001 0.000 0.257 322 T C 0.310 175.016 174.700 0.009 0.000 1.020 322 T CA -0.277 61.829 62.100 0.010 0.000 0.938 322 T CB -0.093 68.779 68.868 0.006 0.000 1.049 322 T HN 0.844 nan 8.240 nan 0.000 0.522 323 K N 0.489 120.893 120.400 0.006 0.000 2.480 323 K HA 0.741 5.062 4.320 0.001 0.000 0.258 323 K C -3.486 173.111 176.600 -0.005 0.000 0.990 323 K CA -2.578 53.710 56.287 0.001 0.000 0.857 323 K CB 0.800 33.297 32.500 -0.005 0.000 1.384 323 K HN -0.234 nan 8.250 nan 0.000 0.446 324 P HA 0.062 nan 4.420 nan 0.000 0.269 324 P C -1.224 176.036 177.300 -0.066 0.000 1.209 324 P CA -0.278 62.808 63.100 -0.023 0.000 0.776 324 P CB 0.751 32.439 31.700 -0.020 0.000 0.876 325 A N 2.049 124.789 122.820 -0.133 0.000 2.287 325 A HA 0.492 4.813 4.320 0.001 0.000 0.317 325 A C 0.069 177.571 177.584 -0.137 0.000 1.220 325 A CA -0.394 51.542 52.037 -0.168 0.000 0.835 325 A CB 0.525 19.276 19.000 -0.416 0.000 1.180 325 A HN 0.384 nan 8.150 nan 0.000 0.500 326 S N 1.346 116.989 115.700 -0.096 0.000 2.489 326 S HA 0.585 5.055 4.470 0.001 0.000 0.277 326 S C 0.168 174.688 174.600 -0.132 0.000 1.230 326 S CA -0.026 58.089 58.200 -0.142 0.000 1.053 326 S CB 0.162 63.256 63.200 -0.176 0.000 0.955 326 S HN 1.618 nan 8.310 nan 0.000 0.488 327 V N 2.773 122.595 119.914 -0.153 0.000 3.119 327 V HA 0.829 4.950 4.120 0.001 0.000 0.311 327 V C -1.286 174.508 176.094 -0.499 0.000 1.259 327 V CA -0.980 61.271 62.300 -0.081 0.000 1.067 327 V CB 1.212 33.259 31.823 0.374 0.000 1.123 327 V HN 0.676 nan 8.190 nan 0.000 0.463 328 F N -0.317 119.494 119.950 -0.231 0.000 2.598 328 F HA 0.861 5.389 4.527 0.001 0.000 0.327 328 F C -0.051 175.471 175.800 -0.462 0.000 1.057 328 F CA -0.743 57.016 58.000 -0.401 0.000 0.957 328 F CB 2.157 40.740 39.000 -0.694 0.000 1.278 328 F HN 0.537 nan 8.300 nan 0.000 0.484 329 V N 2.538 122.336 119.914 -0.192 0.000 2.709 329 V HA 0.632 4.752 4.120 0.001 0.000 0.308 329 V C -1.559 174.451 176.094 -0.140 0.000 1.062 329 V CA -0.178 61.861 62.300 -0.435 0.000 0.901 329 V CB 1.798 33.079 31.823 -0.905 0.000 1.003 329 V HN 0.872 nan 8.190 nan 0.000 0.425 330 Q N 5.442 125.189 119.800 -0.088 0.000 2.421 330 Q HA 0.654 4.995 4.340 0.001 0.000 0.280 330 Q C -1.678 174.285 176.000 -0.062 0.000 1.085 330 Q CA -1.036 54.760 55.803 -0.011 0.000 0.807 330 Q CB 2.577 31.375 28.738 0.100 0.000 1.405 330 Q HN 0.691 nan 8.270 nan 0.000 0.419 331 L N 1.547 122.744 121.223 -0.043 0.000 2.426 331 L HA 0.490 4.831 4.340 0.001 0.000 0.271 331 L C 0.131 177.004 176.870 0.004 0.000 1.169 331 L CA -0.154 54.671 54.840 -0.025 0.000 0.836 331 L CB 0.595 42.641 42.059 -0.022 0.000 1.112 331 L HN 0.653 nan 8.230 nan 0.000 0.465 332 R N 2.342 122.861 120.500 0.030 0.000 2.564 332 R HA 0.371 4.712 4.340 0.001 0.000 0.284 332 R C -0.865 175.456 176.300 0.034 0.000 1.031 332 R CA -0.865 55.254 56.100 0.032 0.000 0.904 332 R CB 1.592 31.925 30.300 0.056 0.000 1.199 332 R HN 0.550 nan 8.270 nan 0.000 0.443 333 R N 2.963 123.470 120.500 0.011 0.000 2.389 333 R HA 0.113 4.454 4.340 0.001 0.000 0.295 333 R C 0.489 176.786 176.300 -0.006 0.000 1.075 333 R CA 0.076 56.178 56.100 0.002 0.000 1.005 333 R CB 0.815 31.110 30.300 -0.008 0.000 0.987 333 R HN 0.638 nan 8.270 nan 0.000 0.452 334 K N 1.312 121.702 120.400 -0.016 0.000 2.148 334 K HA -0.119 4.202 4.320 0.001 0.000 0.204 334 K C 1.885 178.462 176.600 -0.038 0.000 1.050 334 K CA 1.709 57.973 56.287 -0.038 0.000 0.942 334 K CB 0.106 32.569 32.500 -0.061 0.000 0.724 334 K HN 0.687 nan 8.250 nan 0.000 0.446 335 S N 1.949 117.630 115.700 -0.031 0.000 2.345 335 S HA -0.139 4.332 4.470 0.001 0.000 0.219 335 S C 1.532 176.116 174.600 -0.027 0.000 1.031 335 S CA 1.525 59.706 58.200 -0.030 0.000 0.984 335 S CB -0.254 62.930 63.200 -0.027 0.000 0.874 335 S HN 0.388 nan 8.310 nan 0.000 0.451 336 D N 0.737 121.123 120.400 -0.023 0.000 2.469 336 D HA 0.199 4.839 4.640 0.001 0.000 0.215 336 D C 0.785 177.072 176.300 -0.022 0.000 1.154 336 D CA -0.240 53.747 54.000 -0.022 0.000 0.832 336 D CB -0.650 40.138 40.800 -0.020 0.000 1.008 336 D HN 0.447 nan 8.370 nan 0.000 0.506 337 L N -0.474 120.736 121.223 -0.021 0.000 4.179 337 L HA -0.203 4.138 4.340 0.001 0.000 0.418 337 L C 0.251 177.108 176.870 -0.022 0.000 1.168 337 L CA 0.658 55.487 54.840 -0.019 0.000 0.972 337 L CB -1.365 40.680 42.059 -0.024 0.000 2.005 337 L HN 0.189 nan 8.230 nan 0.000 0.935 338 E N 1.512 121.700 120.200 -0.019 0.000 2.442 338 E HA 0.150 4.501 4.350 0.001 0.000 0.262 338 E C 0.633 177.223 176.600 -0.018 0.000 1.004 338 E CA 1.111 57.499 56.400 -0.020 0.000 0.928 338 E CB 0.864 30.554 29.700 -0.016 0.000 0.937 338 E HN 0.329 nan 8.360 nan 0.000 0.446 339 T N -0.935 113.606 114.554 -0.022 0.000 2.916 339 T HA 0.479 4.829 4.350 0.001 0.000 0.292 339 T C 0.160 174.852 174.700 -0.012 0.000 1.055 339 T CA -0.931 61.157 62.100 -0.020 0.000 1.009 339 T CB 1.456 70.301 68.868 -0.039 0.000 1.118 339 T HN 0.334 nan 8.240 nan 0.000 0.497 340 S N 1.149 116.846 115.700 -0.005 0.000 2.624 340 S HA 0.378 4.848 4.470 0.001 0.000 0.263 340 S C 0.054 174.658 174.600 0.006 0.000 1.287 340 S CA -0.809 57.392 58.200 0.002 0.000 0.990 340 S CB 0.098 63.300 63.200 0.004 0.000 0.950 340 S HN 0.752 nan 8.310 nan 0.000 0.561 341 E N 2.234 122.439 120.200 0.008 0.000 2.415 341 E HA 0.249 4.600 4.350 0.001 0.000 0.262 341 E C -2.074 174.545 176.600 0.031 0.000 1.038 341 E CA -1.524 54.883 56.400 0.010 0.000 0.921 341 E CB -0.004 29.702 29.700 0.011 0.000 0.950 341 E HN 0.521 nan 8.360 nan 0.000 0.438 342 P HA 0.204 nan 4.420 nan 0.000 0.281 342 P C -0.521 176.866 177.300 0.145 0.000 1.249 342 P CA -0.445 62.715 63.100 0.099 0.000 0.810 342 P CB 0.945 32.679 31.700 0.056 0.000 1.008 343 K N 2.117 122.618 120.400 0.167 0.000 2.221 343 K HA 0.468 4.788 4.320 0.001 0.000 0.258 343 K C -2.401 174.324 176.600 0.207 0.000 0.944 343 K CA -2.428 53.955 56.287 0.159 0.000 0.823 343 K CB 1.206 33.752 32.500 0.076 0.000 1.113 343 K HN 0.335 nan 8.250 nan 0.000 0.431 344 P HA 0.177 nan 4.420 nan 0.000 0.269 344 P C -0.821 176.455 177.300 -0.040 0.000 1.209 344 P CA -0.092 62.921 63.100 -0.146 0.000 0.776 344 P CB 0.395 32.016 31.700 -0.132 0.000 0.876 345 F N 2.018 121.795 119.950 -0.289 0.000 2.588 345 F HA 0.455 4.983 4.527 0.001 0.000 0.314 345 F C -1.607 174.056 175.800 -0.228 0.000 1.134 345 F CA -0.905 56.975 58.000 -0.200 0.000 0.961 345 F CB 1.457 40.367 39.000 -0.149 0.000 1.239 345 F HN 0.065 nan 8.300 nan 0.000 0.448 346 L N 6.466 127.271 121.223 -0.698 0.000 2.287 346 L HA 0.399 4.740 4.340 0.001 0.000 0.287 346 L C -1.225 175.327 176.870 -0.530 0.000 1.022 346 L CA -0.846 53.727 54.840 -0.444 0.000 0.814 346 L CB 1.148 43.030 42.059 -0.295 0.000 1.217 346 L HN 0.600 nan 8.230 nan 0.000 0.420 347 Y N 3.308 123.453 120.300 -0.259 0.000 2.308 347 Y HA 0.336 4.887 4.550 0.001 0.000 0.329 347 Y C -0.106 175.643 175.900 -0.252 0.000 1.111 347 Y CA -0.237 57.672 58.100 -0.319 0.000 1.179 347 Y CB 0.980 39.127 38.460 -0.522 0.000 1.201 347 Y HN 0.360 nan 8.280 nan 0.000 0.483 348 Y N 1.412 121.717 120.300 0.010 0.000 2.524 348 Y HA 0.766 5.317 4.550 0.001 0.000 0.344 348 Y C -3.088 172.806 175.900 -0.010 0.000 1.012 348 Y CA -4.214 53.863 58.100 -0.038 0.000 1.068 348 Y CB 0.506 38.928 38.460 -0.063 0.000 1.249 348 Y HN 0.358 nan 8.280 nan 0.000 0.468 349 P HA 0.018 nan 4.420 nan 0.000 0.267 349 P C -0.122 177.275 177.300 0.161 0.000 1.200 349 P CA -0.065 63.100 63.100 0.109 0.000 0.772 349 P CB 0.770 32.515 31.700 0.075 0.000 0.855 350 E N 0.000 120.253 120.200 0.088 0.000 2.725 350 E HA 0.000 4.351 4.350 0.001 0.000 0.291 350 E CA 0.000 56.454 56.400 0.090 0.000 0.976 350 E CB 0.000 29.729 29.700 0.048 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440