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 1oey_1_K DATA FIRST_RESID 237 DATA SEQUENCE TNWLRVYYYE DTISTIKDIA VEEDLSSTPL LKDLLELTRR EFQREDIALN DATA SEQUENCE YRDAEGDLVR LLSDEDVALX VRQARGLPSQ KRLFPWKLHI TQKDNYRVYN DATA SEQUENCE TXP 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 237 T HA 0.000 nan 4.350 nan 0.000 0.228 237 T C 0.000 174.576 174.700 -0.207 0.000 1.109 237 T CA 0.000 61.997 62.100 -0.172 0.000 1.349 237 T CB 0.000 68.723 68.868 -0.242 0.000 0.612 238 N N 0.354 118.910 118.700 -0.240 0.000 2.653 238 N HA 0.624 5.364 4.740 0.001 0.000 0.294 238 N C -1.381 173.922 175.510 -0.346 0.000 1.305 238 N CA -0.671 52.241 53.050 -0.230 0.000 0.827 238 N CB 1.570 39.868 38.487 -0.314 0.000 1.415 238 N HN 0.480 nan 8.380 nan 0.000 0.546 239 W N 0.811 122.083 121.300 -0.047 0.000 2.632 239 W HA 0.515 5.176 4.660 0.000 0.000 0.328 239 W C -0.445 176.133 176.519 0.099 0.000 1.044 239 W CA -0.606 56.747 57.345 0.014 0.000 1.225 239 W CB 0.907 30.341 29.460 -0.042 0.000 1.396 239 W HN 0.171 nan 8.180 nan 0.000 0.499 240 L N 4.159 125.555 121.223 0.289 0.000 2.287 240 L HA 0.529 4.870 4.340 0.001 0.000 0.287 240 L C 0.049 176.962 176.870 0.071 0.000 1.022 240 L CA -1.055 53.858 54.840 0.121 0.000 0.814 240 L CB 0.839 42.869 42.059 -0.048 0.000 1.217 240 L HN 0.463 nan 8.230 nan 0.000 0.420 241 R N 4.357 124.852 120.500 -0.008 0.000 2.298 241 R HA 0.616 4.957 4.340 0.001 0.000 0.310 241 R C -1.033 175.178 176.300 -0.150 0.000 1.068 241 R CA -0.304 55.737 56.100 -0.097 0.000 0.957 241 R CB 0.777 30.981 30.300 -0.160 0.000 1.003 241 R HN 0.651 nan 8.270 nan 0.000 0.454 242 V N 2.582 122.399 119.914 -0.162 0.000 2.769 242 V HA 0.531 4.652 4.120 0.001 0.000 0.312 242 V C -1.496 174.421 176.094 -0.296 0.000 1.061 242 V CA -0.951 61.282 62.300 -0.112 0.000 0.931 242 V CB 1.658 33.566 31.823 0.142 0.000 1.010 242 V HN 0.675 nan 8.190 nan 0.000 0.433 243 Y N 3.954 124.198 120.300 -0.093 0.000 2.335 243 Y HA 0.596 5.147 4.550 0.001 0.000 0.339 243 Y C -0.533 175.347 175.900 -0.033 0.000 0.987 243 Y CA -0.468 57.534 58.100 -0.164 0.000 1.140 243 Y CB 1.554 39.780 38.460 -0.390 0.000 1.173 243 Y HN 0.804 nan 8.280 nan 0.000 0.486 244 Y N 4.312 124.555 120.300 -0.096 0.000 2.334 244 Y HA 0.457 5.008 4.550 0.001 0.000 0.336 244 Y C -1.600 174.224 175.900 -0.127 0.000 0.960 244 Y CA -1.644 56.374 58.100 -0.137 0.000 1.164 244 Y CB 0.299 38.608 38.460 -0.252 0.000 1.155 244 Y HN 0.509 nan 8.280 nan 0.000 0.478 245 Y N 3.953 123.925 120.300 -0.546 0.000 2.320 245 Y HA 0.379 4.929 4.550 0.001 0.000 0.334 245 Y C -0.105 175.492 175.900 -0.505 0.000 1.055 245 Y CA -0.750 57.113 58.100 -0.394 0.000 1.143 245 Y CB 1.153 39.456 38.460 -0.262 0.000 1.193 245 Y HN 0.500 nan 8.280 nan 0.000 0.477 246 E N 3.051 123.148 120.200 -0.172 0.000 2.141 246 E HA 0.221 4.572 4.350 0.001 0.000 0.259 246 E C -0.660 175.911 176.600 -0.047 0.000 0.883 246 E CA -0.436 55.891 56.400 -0.122 0.000 0.744 246 E CB 1.408 31.061 29.700 -0.078 0.000 1.150 246 E HN 0.732 nan 8.360 nan 0.000 0.420 247 D N 1.661 122.034 120.400 -0.045 0.000 3.955 247 D HA -0.276 4.364 4.640 0.001 0.000 0.142 247 D C 0.975 177.291 176.300 0.025 0.000 0.877 247 D CA 2.845 56.830 54.000 -0.025 0.000 1.100 247 D CB -0.861 39.928 40.800 -0.019 0.000 0.533 247 D HN 0.557 nan 8.370 nan 0.000 0.546 248 T N -1.285 113.292 114.554 0.038 0.000 3.069 248 T HA 0.442 4.793 4.350 0.001 0.000 0.252 248 T C 1.058 175.823 174.700 0.109 0.000 1.053 248 T CA -0.087 62.066 62.100 0.089 0.000 0.964 248 T CB -0.092 68.793 68.868 0.029 0.000 1.005 248 T HN 0.377 nan 8.240 nan 0.000 0.532 249 I N 2.584 123.167 120.570 0.022 0.000 2.493 249 I HA 0.509 4.680 4.170 0.001 0.000 0.298 249 I C -0.013 175.962 176.117 -0.235 0.000 0.998 249 I CA -0.931 60.321 61.300 -0.079 0.000 1.137 249 I CB 2.135 40.106 38.000 -0.049 0.000 1.310 249 I HN 0.232 nan 8.210 nan 0.000 0.445 250 S N 2.606 118.076 115.700 -0.382 0.000 2.600 250 S HA 0.792 5.263 4.470 0.001 0.000 0.300 250 S C -0.379 174.122 174.600 -0.165 0.000 1.087 250 S CA -0.643 57.257 58.200 -0.499 0.000 0.965 250 S CB 1.932 64.496 63.200 -1.060 0.000 1.089 250 S HN 0.672 nan 8.310 nan 0.000 0.496 251 T N -0.722 113.800 114.554 -0.053 0.000 2.940 251 T HA 0.724 5.074 4.350 0.001 0.000 0.288 251 T C -0.282 174.447 174.700 0.049 0.000 1.033 251 T CA -0.876 61.245 62.100 0.035 0.000 1.033 251 T CB 0.534 69.452 68.868 0.083 0.000 1.079 251 T HN 0.627 nan 8.240 nan 0.000 0.496 252 I N 1.318 121.893 120.570 0.009 0.000 2.385 252 I HA 0.515 4.685 4.170 0.001 0.000 0.294 252 I C 0.283 176.378 176.117 -0.036 0.000 0.988 252 I CA -0.676 60.567 61.300 -0.095 0.000 1.265 252 I CB 1.529 39.443 38.000 -0.142 0.000 1.388 252 I HN 0.539 nan 8.210 nan 0.000 0.480 253 K N 3.996 124.379 120.400 -0.028 0.000 2.468 253 K HA 0.352 4.673 4.320 0.001 0.000 0.252 253 K C -1.723 174.886 176.600 0.014 0.000 0.932 253 K CA -0.798 55.502 56.287 0.022 0.000 0.794 253 K CB 1.773 34.339 32.500 0.109 0.000 1.241 253 K HN 0.426 nan 8.250 nan 0.000 0.428 254 D N 3.573 123.989 120.400 0.026 0.000 2.274 254 D HA 0.334 4.974 4.640 0.001 0.000 0.239 254 D C -0.315 176.168 176.300 0.305 0.000 1.104 254 D CA -0.056 54.022 54.000 0.130 0.000 0.840 254 D CB 0.956 41.769 40.800 0.022 0.000 1.100 254 D HN 0.341 nan 8.370 nan 0.000 0.477 255 I N 1.354 122.094 120.570 0.283 0.000 2.441 255 I HA 0.426 4.596 4.170 0.001 0.000 0.295 255 I C 0.357 176.473 176.117 -0.001 0.000 0.994 255 I CA -1.162 60.224 61.300 0.143 0.000 1.144 255 I CB 1.842 39.870 38.000 0.046 0.000 1.314 255 I HN 0.270 nan 8.210 nan 0.000 0.445 256 A N 6.418 129.028 122.820 -0.350 0.000 2.409 256 A HA 0.603 4.924 4.320 0.001 0.000 0.267 256 A C -0.401 176.972 177.584 -0.351 0.000 1.127 256 A CA -0.179 51.396 52.037 -0.771 0.000 0.795 256 A CB 0.248 18.711 19.000 -0.895 0.000 1.061 256 A HN 0.481 nan 8.150 nan 0.000 0.502 257 V N 3.170 122.922 119.914 -0.269 0.000 2.577 257 V HA 0.276 4.396 4.120 0.001 0.000 0.303 257 V C 0.013 176.075 176.094 -0.052 0.000 1.042 257 V CA -0.669 61.586 62.300 -0.076 0.000 0.872 257 V CB 1.880 33.744 31.823 0.069 0.000 0.998 257 V HN 0.916 nan 8.190 nan 0.000 0.423 258 E N 3.370 123.547 120.200 -0.039 0.000 2.110 258 E HA 0.361 4.712 4.350 0.001 0.000 0.300 258 E C -0.451 176.171 176.600 0.037 0.000 1.278 258 E CA 0.065 56.450 56.400 -0.024 0.000 1.365 258 E CB 0.740 30.419 29.700 -0.036 0.000 1.283 258 E HN 0.690 nan 8.360 nan 0.000 0.490 259 E N 0.445 120.705 120.200 0.100 0.000 2.375 259 E HA 0.127 4.478 4.350 0.001 0.000 0.280 259 E C -1.591 175.144 176.600 0.225 0.000 0.972 259 E CA -0.657 55.846 56.400 0.171 0.000 0.782 259 E CB 1.527 31.357 29.700 0.216 0.000 1.229 259 E HN 0.054 nan 8.360 nan 0.000 0.439 260 D N 1.757 122.263 120.400 0.176 0.000 2.424 260 D HA 0.060 4.700 4.640 0.001 0.000 0.244 260 D C 1.130 177.527 176.300 0.162 0.000 1.134 260 D CA 0.318 54.386 54.000 0.113 0.000 0.881 260 D CB 0.755 41.611 40.800 0.094 0.000 1.191 260 D HN 0.464 nan 8.370 nan 0.000 0.445 261 L N 2.217 123.386 121.223 -0.090 0.000 2.129 261 L HA -0.180 4.160 4.340 0.001 0.000 0.212 261 L C 1.907 178.836 176.870 0.099 0.000 1.087 261 L CA 0.915 55.600 54.840 -0.259 0.000 0.757 261 L CB -0.227 41.657 42.059 -0.292 0.000 0.896 261 L HN 0.416 nan 8.230 nan 0.000 0.434 262 S N -0.947 114.828 115.700 0.125 0.000 2.593 262 S HA 0.018 4.488 4.470 0.001 0.000 0.217 262 S C 0.869 175.596 174.600 0.211 0.000 0.966 262 S CA 0.127 58.422 58.200 0.159 0.000 0.914 262 S CB -0.037 63.217 63.200 0.090 0.000 0.776 262 S HN 0.528 nan 8.310 nan 0.000 0.523 263 S N 0.839 116.709 115.700 0.284 0.000 2.687 263 S HA 0.467 4.938 4.470 0.001 0.000 0.283 263 S C -0.197 174.538 174.600 0.224 0.000 1.170 263 S CA -0.602 57.730 58.200 0.221 0.000 1.008 263 S CB 1.159 64.475 63.200 0.192 0.000 1.026 263 S HN 0.022 nan 8.310 nan 0.000 0.541 264 T N 3.855 118.457 114.554 0.081 0.000 2.781 264 T HA 0.448 4.799 4.350 0.001 0.000 0.305 264 T C -2.220 172.452 174.700 -0.046 0.000 1.001 264 T CA -0.911 61.162 62.100 -0.045 0.000 0.950 264 T CB 0.557 69.376 68.868 -0.081 0.000 0.955 264 T HN 0.599 nan 8.240 nan 0.000 0.471 265 P HA 0.221 nan 4.420 nan 0.000 0.272 265 P C -0.356 176.904 177.300 -0.067 0.000 1.223 265 P CA -0.520 62.558 63.100 -0.037 0.000 0.784 265 P CB 0.936 32.622 31.700 -0.023 0.000 0.923 266 L N 2.154 123.360 121.223 -0.029 0.000 2.397 266 L HA 0.072 4.412 4.340 0.001 0.000 0.271 266 L C 2.075 178.930 176.870 -0.026 0.000 1.148 266 L CA -0.704 54.119 54.840 -0.029 0.000 0.825 266 L CB 0.318 42.371 42.059 -0.010 0.000 1.117 266 L HN 0.316 nan 8.230 nan 0.000 0.456 267 L N 3.644 124.850 121.223 -0.028 0.000 2.046 267 L HA -0.220 4.121 4.340 0.001 0.000 0.208 267 L C 2.609 179.484 176.870 0.009 0.000 1.077 267 L CA 1.950 56.782 54.840 -0.013 0.000 0.747 267 L CB -0.672 41.380 42.059 -0.011 0.000 0.896 267 L HN 0.783 nan 8.230 nan 0.000 0.432 268 K N -1.517 118.888 120.400 0.008 0.000 2.113 268 K HA -0.211 4.110 4.320 0.001 0.000 0.208 268 K C 1.530 178.142 176.600 0.021 0.000 1.047 268 K CA 1.933 58.229 56.287 0.015 0.000 0.928 268 K CB -0.604 31.902 32.500 0.011 0.000 0.716 268 K HN 0.291 nan 8.250 nan 0.000 0.446 269 D N 1.034 121.444 120.400 0.017 0.000 2.183 269 D HA -0.039 4.601 4.640 0.001 0.000 0.203 269 D C 2.060 178.381 176.300 0.034 0.000 0.969 269 D CA 0.875 54.888 54.000 0.022 0.000 0.842 269 D CB -0.057 40.754 40.800 0.018 0.000 0.957 269 D HN 0.230 nan 8.370 nan 0.000 0.484 270 L N 0.147 121.394 121.223 0.040 0.000 2.093 270 L HA -0.079 4.261 4.340 0.001 0.000 0.208 270 L C 2.442 179.362 176.870 0.083 0.000 1.085 270 L CA 0.480 55.361 54.840 0.067 0.000 0.755 270 L CB -0.220 41.882 42.059 0.071 0.000 0.904 270 L HN 0.025 nan 8.230 nan 0.000 0.435 271 L N -0.347 120.916 121.223 0.067 0.000 2.027 271 L HA -0.224 4.116 4.340 0.001 0.000 0.206 271 L C 2.633 179.547 176.870 0.072 0.000 1.074 271 L CA 1.331 56.215 54.840 0.074 0.000 0.745 271 L CB -0.390 41.704 42.059 0.057 0.000 0.898 271 L HN 0.293 nan 8.230 nan 0.000 0.433 272 E N 0.366 120.597 120.200 0.052 0.000 2.058 272 E HA -0.304 4.047 4.350 0.001 0.000 0.194 272 E C 2.226 178.852 176.600 0.044 0.000 0.997 272 E CA 1.667 58.092 56.400 0.041 0.000 0.801 272 E CB -0.109 29.607 29.700 0.027 0.000 0.746 272 E HN 0.333 nan 8.360 nan 0.000 0.450 273 L N 0.637 121.889 121.223 0.047 0.000 2.017 273 L HA -0.180 4.161 4.340 0.001 0.000 0.208 273 L C 2.586 179.500 176.870 0.073 0.000 1.073 273 L CA 2.669 57.534 54.840 0.041 0.000 0.745 273 L CB -0.756 41.328 42.059 0.041 0.000 0.894 273 L HN 0.330 nan 8.230 nan 0.000 0.432 274 T N -3.255 111.384 114.554 0.142 0.000 2.896 274 T HA -0.110 4.241 4.350 0.001 0.000 0.263 274 T C 2.008 176.874 174.700 0.276 0.000 1.050 274 T CA 0.999 63.265 62.100 0.276 0.000 1.140 274 T CB -0.480 68.570 68.868 0.305 0.000 0.877 274 T HN 0.355 nan 8.240 nan 0.000 0.457 275 R N 0.768 121.369 120.500 0.168 0.000 2.096 275 R HA 0.080 4.420 4.340 0.001 0.000 0.235 275 R C 2.836 179.187 176.300 0.085 0.000 1.127 275 R CA 1.388 57.569 56.100 0.135 0.000 0.968 275 R CB -0.325 30.031 30.300 0.093 0.000 0.861 275 R HN 0.390 nan 8.270 nan 0.000 0.440 276 R N 0.874 121.401 120.500 0.044 0.000 2.073 276 R HA -0.191 4.150 4.340 0.001 0.000 0.234 276 R C 1.987 178.246 176.300 -0.069 0.000 1.134 276 R CA 1.846 57.941 56.100 -0.007 0.000 0.952 276 R CB -0.021 30.268 30.300 -0.017 0.000 0.850 276 R HN 0.046 nan 8.270 nan 0.000 0.433 277 E N -0.555 119.569 120.200 -0.128 0.000 2.112 277 E HA -0.092 4.259 4.350 0.001 0.000 0.190 277 E C 1.056 177.282 176.600 -0.625 0.000 0.979 277 E CA 1.232 57.404 56.400 -0.380 0.000 0.814 277 E CB 0.025 29.431 29.700 -0.490 0.000 0.762 277 E HN 0.400 nan 8.360 nan 0.000 0.460 278 F N 0.431 120.335 119.950 -0.078 0.000 2.727 278 F HA 0.243 4.770 4.527 0.001 0.000 0.302 278 F C 0.273 176.039 175.800 -0.055 0.000 1.097 278 F CA 0.026 57.948 58.000 -0.130 0.000 1.330 278 F CB 0.148 39.050 39.000 -0.163 0.000 1.084 278 F HN -0.145 nan 8.300 nan 0.000 0.578 279 Q N 1.312 121.150 119.800 0.064 0.000 2.453 279 Q HA -0.243 4.098 4.340 0.001 0.000 0.294 279 Q C -0.271 175.784 176.000 0.091 0.000 1.295 279 Q CA 0.592 56.426 55.803 0.053 0.000 0.853 279 Q CB -1.466 27.283 28.738 0.018 0.000 1.193 279 Q HN 0.639 nan 8.270 nan 0.000 0.461 280 R N -2.176 118.400 120.500 0.127 0.000 2.692 280 R HA 0.511 4.852 4.340 0.001 0.000 0.269 280 R C -0.759 175.608 176.300 0.112 0.000 1.030 280 R CA -1.011 55.159 56.100 0.117 0.000 0.882 280 R CB 0.979 31.364 30.300 0.140 0.000 1.250 280 R HN 0.051 nan 8.270 nan 0.000 0.465 281 E N 0.189 120.439 120.200 0.085 0.000 2.630 281 E HA 0.019 4.370 4.350 0.001 0.000 0.218 281 E C -0.626 176.011 176.600 0.063 0.000 0.977 281 E CA -0.010 56.432 56.400 0.072 0.000 1.038 281 E CB 0.648 30.381 29.700 0.054 0.000 1.051 281 E HN 0.634 nan 8.360 nan 0.000 0.487 282 D N 1.687 122.126 120.400 0.064 0.000 2.722 282 D HA 0.079 4.719 4.640 0.001 0.000 0.239 282 D C 0.318 176.643 176.300 0.041 0.000 1.249 282 D CA -0.336 53.691 54.000 0.045 0.000 0.830 282 D CB -0.465 40.356 40.800 0.035 0.000 1.025 282 D HN 0.255 nan 8.370 nan 0.000 0.486 283 I N -3.181 117.423 120.570 0.057 0.000 2.646 283 I HA 0.827 4.997 4.170 0.001 0.000 0.299 283 I C -0.608 175.543 176.117 0.057 0.000 1.036 283 I CA -1.521 59.811 61.300 0.053 0.000 1.074 283 I CB 2.255 40.307 38.000 0.087 0.000 1.258 283 I HN -0.092 nan 8.210 nan 0.000 0.430 284 A N 6.115 128.965 122.820 0.050 0.000 2.320 284 A HA 0.858 5.178 4.320 0.001 0.000 0.334 284 A C -0.586 177.051 177.584 0.089 0.000 1.147 284 A CA -0.767 51.315 52.037 0.074 0.000 0.820 284 A CB 1.071 20.128 19.000 0.095 0.000 1.218 284 A HN 0.764 nan 8.150 nan 0.000 0.482 285 L N 2.107 123.396 121.223 0.109 0.000 2.325 285 L HA 0.532 4.873 4.340 0.001 0.000 0.278 285 L C -0.207 176.760 176.870 0.162 0.000 1.023 285 L CA -0.694 54.232 54.840 0.142 0.000 0.811 285 L CB 1.286 43.429 42.059 0.141 0.000 1.249 285 L HN 0.759 nan 8.230 nan 0.000 0.431 286 N N 1.021 119.844 118.700 0.205 0.000 2.610 286 N HA 0.495 5.235 4.740 0.001 0.000 0.264 286 N C -1.696 173.993 175.510 0.298 0.000 1.348 286 N CA -0.578 52.580 53.050 0.180 0.000 0.819 286 N CB 2.816 41.330 38.487 0.045 0.000 1.521 286 N HN 0.534 nan 8.380 nan 0.000 0.497 287 Y N -1.792 118.541 120.300 0.055 0.000 2.576 287 Y HA 0.602 5.152 4.550 0.001 0.000 0.346 287 Y C -0.557 175.244 175.900 -0.164 0.000 1.018 287 Y CA -1.211 56.913 58.100 0.039 0.000 1.050 287 Y CB 1.372 39.895 38.460 0.106 0.000 1.280 287 Y HN 0.326 nan 8.280 nan 0.000 0.474 288 R N 2.679 123.038 120.500 -0.235 0.000 2.221 288 R HA 0.198 4.538 4.340 0.001 0.000 0.327 288 R C -0.786 175.507 176.300 -0.011 0.000 1.033 288 R CA -0.541 55.400 56.100 -0.266 0.000 0.887 288 R CB 0.447 30.587 30.300 -0.267 0.000 1.057 288 R HN 0.949 nan 8.270 nan 0.000 0.455 289 D N 3.272 123.618 120.400 -0.091 0.000 2.447 289 D HA 0.090 4.730 4.640 0.001 0.000 0.265 289 D C 0.655 176.995 176.300 0.066 0.000 1.250 289 D CA -0.273 53.771 54.000 0.073 0.000 1.046 289 D CB 0.643 41.455 40.800 0.020 0.000 1.095 289 D HN 0.408 nan 8.370 nan 0.000 0.555 290 A N -0.603 122.268 122.820 0.084 0.000 2.066 290 A HA -0.119 4.201 4.320 0.001 0.000 0.218 290 A C 1.839 179.445 177.584 0.036 0.000 1.157 290 A CA 0.911 52.988 52.037 0.066 0.000 0.670 290 A CB -0.710 18.330 19.000 0.067 0.000 0.804 290 A HN 0.659 nan 8.150 nan 0.000 0.453 291 E N -1.432 118.780 120.200 0.021 0.000 2.427 291 E HA 0.126 4.477 4.350 0.001 0.000 0.196 291 E C 1.171 177.767 176.600 -0.006 0.000 1.028 291 E CA 0.414 56.818 56.400 0.006 0.000 0.864 291 E CB -0.111 29.588 29.700 -0.002 0.000 0.813 291 E HN 0.752 nan 8.360 nan 0.000 0.514 292 G N 2.009 110.801 108.800 -0.014 0.000 2.157 292 G HA2 -0.171 3.789 3.960 0.001 0.000 0.239 292 G HA3 -0.171 3.789 3.960 0.001 0.000 0.239 292 G C -0.364 174.498 174.900 -0.065 0.000 0.982 292 G CA -0.013 45.068 45.100 -0.032 0.000 0.650 292 G HN 0.148 nan 8.290 nan 0.000 0.527 293 D N 0.138 120.491 120.400 -0.078 0.000 2.210 293 D HA 0.516 5.157 4.640 0.001 0.000 0.249 293 D C 0.459 176.654 176.300 -0.176 0.000 1.078 293 D CA -0.487 53.454 54.000 -0.099 0.000 0.875 293 D CB 1.774 42.531 40.800 -0.072 0.000 1.175 293 D HN 0.155 nan 8.370 nan 0.000 0.440 294 L N 2.513 123.625 121.223 -0.184 0.000 2.416 294 L HA 0.182 4.523 4.340 0.001 0.000 0.272 294 L C -0.748 176.048 176.870 -0.123 0.000 1.161 294 L CA 0.127 54.814 54.840 -0.255 0.000 0.845 294 L CB 0.891 42.741 42.059 -0.348 0.000 1.119 294 L HN 0.113 nan 8.230 nan 0.000 0.464 295 V N 5.525 125.252 119.914 -0.312 0.000 2.588 295 V HA 0.468 4.588 4.120 0.001 0.000 0.304 295 V C -0.013 176.002 176.094 -0.132 0.000 1.042 295 V CA -0.888 61.232 62.300 -0.301 0.000 0.877 295 V CB 1.654 33.056 31.823 -0.702 0.000 0.996 295 V HN 0.706 nan 8.190 nan 0.000 0.425 296 R N 4.027 124.520 120.500 -0.011 0.000 2.298 296 R HA 0.489 4.829 4.340 0.001 0.000 0.310 296 R C -0.849 175.492 176.300 0.068 0.000 1.068 296 R CA -0.507 55.626 56.100 0.055 0.000 0.957 296 R CB 0.510 30.804 30.300 -0.011 0.000 1.003 296 R HN 0.690 nan 8.270 nan 0.000 0.454 297 L N 6.769 128.068 121.223 0.125 0.000 2.361 297 L HA 0.124 4.464 4.340 0.001 0.000 0.278 297 L C 0.783 177.690 176.870 0.062 0.000 1.113 297 L CA -0.014 54.896 54.840 0.117 0.000 0.849 297 L CB 0.854 42.988 42.059 0.125 0.000 1.155 297 L HN 0.730 nan 8.230 nan 0.000 0.452 298 L N 1.898 123.144 121.223 0.039 0.000 2.749 298 L HA 0.214 4.555 4.340 0.001 0.000 0.242 298 L C 0.673 177.549 176.870 0.010 0.000 1.103 298 L CA 0.103 54.955 54.840 0.020 0.000 0.906 298 L CB 0.577 42.639 42.059 0.006 0.000 1.228 298 L HN 0.758 nan 8.230 nan 0.000 0.517 299 S N -3.072 112.631 115.700 0.004 0.000 2.705 299 S HA 0.307 4.778 4.470 0.001 0.000 0.280 299 S C -0.086 174.499 174.600 -0.025 0.000 1.174 299 S CA -0.732 57.463 58.200 -0.008 0.000 0.823 299 S CB 1.620 64.814 63.200 -0.010 0.000 1.162 299 S HN -0.104 nan 8.310 nan 0.000 0.487 300 D N 0.819 121.200 120.400 -0.031 0.000 2.178 300 D HA -0.041 4.600 4.640 0.001 0.000 0.202 300 D C 1.601 177.862 176.300 -0.065 0.000 0.974 300 D CA 1.339 55.308 54.000 -0.050 0.000 0.841 300 D CB -0.132 40.644 40.800 -0.041 0.000 0.953 300 D HN 0.701 nan 8.370 nan 0.000 0.478 301 E N 0.616 120.787 120.200 -0.048 0.000 2.085 301 E HA -0.171 4.179 4.350 0.001 0.000 0.194 301 E C 1.528 178.088 176.600 -0.066 0.000 0.994 301 E CA 0.976 57.345 56.400 -0.051 0.000 0.801 301 E CB 0.040 29.722 29.700 -0.031 0.000 0.743 301 E HN 0.265 nan 8.360 nan 0.000 0.453 302 D N 0.374 120.746 120.400 -0.046 0.000 2.117 302 D HA -0.131 4.510 4.640 0.001 0.000 0.197 302 D C 2.116 178.330 176.300 -0.142 0.000 0.987 302 D CA 0.773 54.754 54.000 -0.032 0.000 0.829 302 D CB -0.425 40.400 40.800 0.041 0.000 0.961 302 D HN 0.018 nan 8.370 nan 0.000 0.460 303 V N 1.544 121.362 119.914 -0.161 0.000 2.287 303 V HA -0.278 3.842 4.120 0.001 0.000 0.248 303 V C 2.556 178.438 176.094 -0.352 0.000 1.053 303 V CA 1.923 64.053 62.300 -0.284 0.000 1.027 303 V CB -0.936 30.741 31.823 -0.243 0.000 0.646 303 V HN 0.212 nan 8.190 nan 0.000 0.447 304 A N -0.587 122.091 122.820 -0.236 0.000 1.908 304 A HA -0.115 4.206 4.320 0.001 0.000 0.218 304 A C 1.431 178.885 177.584 -0.216 0.000 1.181 304 A CA 1.335 53.250 52.037 -0.204 0.000 0.627 304 A CB -0.447 18.480 19.000 -0.122 0.000 0.818 304 A HN 0.402 nan 8.150 nan 0.000 0.445 308 R N 0.506 120.939 120.500 -0.112 0.000 2.105 308 R HA -0.201 4.140 4.340 0.001 0.000 0.239 308 R C 2.107 178.401 176.300 -0.010 0.000 1.135 308 R CA 2.106 58.181 56.100 -0.041 0.000 0.967 308 R CB -0.178 30.093 30.300 -0.049 0.000 0.861 308 R HN 0.576 nan 8.270 nan 0.000 0.442 309 Q N -0.335 119.446 119.800 -0.032 0.000 2.224 309 Q HA -0.040 4.301 4.340 0.001 0.000 0.203 309 Q C 1.479 177.520 176.000 0.068 0.000 0.970 309 Q CA 1.145 56.960 55.803 0.020 0.000 0.865 309 Q CB 0.171 28.924 28.738 0.025 0.000 0.922 309 Q HN 0.328 nan 8.270 nan 0.000 0.445 310 A N -0.174 122.700 122.820 0.090 0.000 2.251 310 A HA 0.016 4.337 4.320 0.001 0.000 0.209 310 A C 1.546 179.221 177.584 0.151 0.000 1.187 310 A CA -0.057 52.079 52.037 0.165 0.000 0.823 310 A CB -0.061 19.113 19.000 0.290 0.000 0.846 310 A HN 0.214 nan 8.150 nan 0.000 0.486 311 R N -0.317 120.248 120.500 0.108 0.000 2.096 311 R HA -0.163 4.177 4.340 0.001 0.000 0.240 311 R C 2.060 178.410 176.300 0.085 0.000 1.139 311 R CA 1.703 57.859 56.100 0.095 0.000 0.952 311 R CB -0.412 29.927 30.300 0.065 0.000 0.854 311 R HN 0.481 nan 8.270 nan 0.000 0.436 312 G N -0.024 108.821 108.800 0.075 0.000 2.920 312 G HA2 0.081 4.041 3.960 0.001 0.000 0.208 312 G HA3 0.081 4.041 3.960 0.001 0.000 0.208 312 G C 0.340 175.281 174.900 0.068 0.000 1.159 312 G CA -0.275 44.863 45.100 0.064 0.000 0.784 312 G HN 0.030 nan 8.290 nan 0.000 0.535 313 L N 1.524 122.799 121.223 0.087 0.000 2.461 313 L HA 0.219 4.560 4.340 0.001 0.000 0.272 313 L C -1.577 175.334 176.870 0.069 0.000 1.197 313 L CA -1.632 53.260 54.840 0.087 0.000 0.836 313 L CB 0.332 42.461 42.059 0.116 0.000 1.105 313 L HN -0.005 nan 8.230 nan 0.000 0.477 314 P HA 0.061 nan 4.420 nan 0.000 0.267 314 P C -0.876 176.447 177.300 0.039 0.000 1.205 314 P CA -0.216 62.909 63.100 0.042 0.000 0.765 314 P CB 0.740 32.462 31.700 0.037 0.000 0.828 315 S N 2.143 117.858 115.700 0.025 0.000 2.532 315 S HA 0.558 5.029 4.470 0.001 0.000 0.301 315 S C -0.498 174.098 174.600 -0.006 0.000 1.083 315 S CA -0.823 57.384 58.200 0.011 0.000 1.025 315 S CB 1.845 65.051 63.200 0.010 0.000 1.056 315 S HN 0.431 nan 8.310 nan 0.000 0.494 316 Q N 0.947 120.734 119.800 -0.021 0.000 2.297 316 Q HA 0.477 4.817 4.340 0.001 0.000 0.268 316 Q C -0.802 175.172 176.000 -0.044 0.000 1.045 316 Q CA -1.252 54.532 55.803 -0.031 0.000 0.861 316 Q CB 1.092 29.808 28.738 -0.036 0.000 1.344 316 Q HN 0.469 nan 8.270 nan 0.000 0.452 317 K N 1.984 122.360 120.400 -0.040 0.000 2.472 317 K HA -0.013 4.307 4.320 0.001 0.000 0.280 317 K C -0.020 176.556 176.600 -0.039 0.000 1.028 317 K CA 0.527 56.790 56.287 -0.040 0.000 1.045 317 K CB 0.320 32.803 32.500 -0.028 0.000 0.902 317 K HN 0.582 nan 8.250 nan 0.000 0.478 318 R N -0.342 120.124 120.500 -0.057 0.000 3.951 318 R HA -0.233 4.108 4.340 0.001 0.000 0.352 318 R C -0.275 176.005 176.300 -0.033 0.000 1.178 318 R CA 0.468 56.549 56.100 -0.032 0.000 0.949 318 R CB -2.323 28.039 30.300 0.103 0.000 1.452 318 R HN 0.447 nan 8.270 nan 0.000 0.540 319 L N 0.628 121.782 121.223 -0.115 0.000 2.381 319 L HA 0.543 4.883 4.340 0.001 0.000 0.274 319 L C -0.153 176.584 176.870 -0.221 0.000 0.988 319 L CA -0.717 54.063 54.840 -0.099 0.000 0.824 319 L CB 0.939 42.972 42.059 -0.043 0.000 1.263 319 L HN -0.026 nan 8.230 nan 0.000 0.410 320 F N 6.548 126.360 119.950 -0.230 0.000 2.607 320 F HA 0.180 4.708 4.527 0.001 0.000 0.374 320 F C -0.970 174.613 175.800 -0.362 0.000 1.104 320 F CA -0.588 57.140 58.000 -0.454 0.000 1.296 320 F CB 0.238 38.612 39.000 -1.043 0.000 1.085 320 F HN 0.514 nan 8.300 nan 0.000 0.584 321 P HA -0.097 nan 4.420 nan 0.000 0.225 321 P C -0.199 177.193 177.300 0.154 0.000 1.156 321 P CA 0.883 64.023 63.100 0.067 0.000 0.787 321 P CB 0.071 31.859 31.700 0.147 0.000 0.802 322 W N 1.025 122.449 121.300 0.206 0.000 2.436 322 W HA 0.659 5.319 4.660 0.000 0.000 0.347 322 W C -0.629 176.012 176.519 0.204 0.000 1.136 322 W CA -0.946 56.505 57.345 0.177 0.000 1.286 322 W CB 0.338 29.863 29.460 0.108 0.000 1.253 322 W HN -0.307 nan 8.180 nan 0.000 0.617 323 K N 1.471 122.171 120.400 0.499 0.000 2.378 323 K HA 0.490 4.811 4.320 0.001 0.000 0.252 323 K C -1.206 175.734 176.600 0.567 0.000 0.931 323 K CA -0.949 55.574 56.287 0.393 0.000 0.794 323 K CB 2.514 35.261 32.500 0.412 0.000 1.181 323 K HN 0.233 nan 8.250 nan 0.000 0.425 324 L N 2.808 124.289 121.223 0.429 0.000 2.325 324 L HA 0.339 4.679 4.340 0.001 0.000 0.279 324 L C -0.792 176.311 176.870 0.389 0.000 1.054 324 L CA -0.019 55.101 54.840 0.467 0.000 0.804 324 L CB 0.809 43.089 42.059 0.368 0.000 1.200 324 L HN 0.613 nan 8.230 nan 0.000 0.436 325 H N 5.292 124.572 119.070 0.348 0.000 2.587 325 H HA 0.404 4.961 4.556 0.001 0.000 0.325 325 H C -1.006 174.441 175.328 0.198 0.000 1.012 325 H CA -0.700 55.569 56.048 0.368 0.000 1.213 325 H CB 1.663 31.585 29.762 0.267 0.000 1.431 325 H HN 0.322 nan 8.280 nan 0.000 0.492 326 I N 3.308 124.053 120.570 0.291 0.000 2.339 326 I HA 0.115 4.285 4.170 0.001 0.000 0.290 326 I C 0.530 176.662 176.117 0.024 0.000 0.994 326 I CA -0.328 61.044 61.300 0.121 0.000 1.191 326 I CB 1.584 39.605 38.000 0.034 0.000 1.343 326 I HN 0.532 nan 8.210 nan 0.000 0.458 327 T N 2.840 117.352 114.554 -0.069 0.000 2.876 327 T HA 0.416 4.766 4.350 0.001 0.000 0.289 327 T C -0.382 174.248 174.700 -0.116 0.000 1.014 327 T CA -0.974 61.026 62.100 -0.168 0.000 0.986 327 T CB 1.755 70.451 68.868 -0.287 0.000 1.021 327 T HN 0.451 nan 8.240 nan 0.000 0.458 328 Q N 2.026 121.740 119.800 -0.143 0.000 2.315 328 Q HA 0.007 4.348 4.340 0.001 0.000 0.289 328 Q C 1.377 177.309 176.000 -0.114 0.000 1.044 328 Q CA 0.228 55.971 55.803 -0.100 0.000 0.920 328 Q CB 1.022 29.695 28.738 -0.109 0.000 1.214 328 Q HN 1.014 nan 8.270 nan 0.000 0.392 329 K N 2.795 123.152 120.400 -0.072 0.000 2.280 329 K HA -0.125 4.196 4.320 0.001 0.000 0.202 329 K C 0.104 176.590 176.600 -0.190 0.000 1.047 329 K CA 1.638 57.890 56.287 -0.058 0.000 0.942 329 K CB 0.293 32.793 32.500 0.000 0.000 0.739 329 K HN 0.412 nan 8.250 nan 0.000 0.457 330 D N 0.958 121.175 120.400 -0.304 0.000 2.340 330 D HA -0.030 4.611 4.640 0.001 0.000 0.217 330 D C -0.353 175.449 176.300 -0.831 0.000 1.081 330 D CA 0.055 53.684 54.000 -0.618 0.000 0.842 330 D CB -0.030 40.617 40.800 -0.254 0.000 0.934 330 D HN 0.174 nan 8.370 nan 0.000 0.511 331 N N 1.049 119.418 118.700 -0.551 0.000 2.448 331 N HA -0.062 4.679 4.740 0.001 0.000 0.250 331 N C -0.132 175.190 175.510 -0.314 0.000 1.136 331 N CA -0.090 52.741 53.050 -0.364 0.000 0.953 331 N CB 0.019 38.363 38.487 -0.238 0.000 1.251 331 N HN -0.039 nan 8.380 nan 0.000 0.502 332 Y N 1.864 122.203 120.300 0.066 0.000 2.462 332 Y HA 0.281 4.832 4.550 0.001 0.000 0.261 332 Y C 1.883 177.835 175.900 0.087 0.000 1.146 332 Y CA -0.119 58.086 58.100 0.175 0.000 1.283 332 Y CB 0.163 38.693 38.460 0.117 0.000 1.090 332 Y HN 0.426 nan 8.280 nan 0.000 0.526 333 R N 0.109 120.660 120.500 0.085 0.000 2.152 333 R HA -0.106 4.234 4.340 0.001 0.000 0.232 333 R C 1.950 178.215 176.300 -0.060 0.000 1.117 333 R CA 1.607 57.719 56.100 0.021 0.000 0.981 333 R CB -0.427 29.868 30.300 -0.009 0.000 0.870 333 R HN 0.372 nan 8.270 nan 0.000 0.451 334 V N -2.462 117.324 119.914 -0.214 0.000 3.041 334 V HA -0.048 4.072 4.120 0.001 0.000 0.260 334 V C 0.479 176.326 176.094 -0.413 0.000 1.105 334 V CA 0.625 62.695 62.300 -0.384 0.000 1.125 334 V CB -0.712 30.703 31.823 -0.681 0.000 0.730 334 V HN -0.029 nan 8.190 nan 0.000 0.479 335 Y N 1.503 121.761 120.300 -0.072 0.000 2.304 335 Y HA 0.489 5.039 4.550 0.001 0.000 0.328 335 Y C 0.797 176.663 175.900 -0.056 0.000 1.123 335 Y CA -0.937 57.118 58.100 -0.074 0.000 1.218 335 Y CB 0.401 38.834 38.460 -0.045 0.000 1.207 335 Y HN 0.078 nan 8.280 nan 0.000 0.495 336 N N 2.344 121.093 118.700 0.082 0.000 3.298 336 N HA 0.074 4.815 4.740 0.001 0.000 0.292 336 N C -0.619 174.904 175.510 0.022 0.000 1.271 336 N CA -0.285 52.781 53.050 0.026 0.000 1.184 336 N CB -0.155 38.329 38.487 -0.005 0.000 1.452 336 N HN 0.744 nan 8.380 nan 0.000 0.534 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 339 P CB 0.000 31.692 31.700 -0.014 0.000 0.726