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 3bzy_1_B DATA FIRST_RESID 263 DATA SEQUENCE PTHIAICLYY KLGETPLPLV IETGKDAKAL QIIKLAELYD IPVIEDIPLA DATA SEQUENCE RSLDKNIHKG QYITEDFFEP VAQLIRIAID LDY 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.391 177.300 0.151 0.000 1.155 263 P CA 0.000 63.105 63.100 0.009 0.000 0.800 263 P CB 0.000 31.714 31.700 0.023 0.000 0.726 264 T N 1.254 115.871 114.554 0.105 0.000 2.793 264 T HA 0.065 4.409 4.350 -0.010 0.000 0.289 264 T C 0.261 175.053 174.700 0.153 0.000 0.956 264 T CA 0.377 62.557 62.100 0.134 0.000 1.177 264 T CB -0.045 68.865 68.868 0.070 0.000 0.897 264 T HN 0.134 nan 8.240 nan 0.000 0.533 265 H N 2.599 121.672 119.070 0.006 0.000 2.683 265 H HA 0.361 4.916 4.556 -0.002 0.000 0.339 265 H C 0.220 175.552 175.328 0.007 0.000 1.081 265 H CA -0.707 55.345 56.048 0.006 0.000 1.432 265 H CB 0.274 30.039 29.762 0.005 0.000 1.462 265 H HN 0.326 nan 8.280 nan 0.000 0.557 266 I N 1.603 122.221 120.570 0.080 0.000 2.545 266 I HA 0.549 4.713 4.170 -0.010 0.000 0.292 266 I C -0.179 175.964 176.117 0.044 0.000 1.040 266 I CA -0.963 60.367 61.300 0.049 0.000 1.068 266 I CB 1.387 39.401 38.000 0.023 0.000 1.251 266 I HN 0.655 nan 8.210 nan 0.000 0.424 267 A N 7.209 130.053 122.820 0.040 0.000 2.398 267 A HA 0.849 5.163 4.320 -0.010 0.000 0.301 267 A C -1.226 176.373 177.584 0.024 0.000 1.041 267 A CA -0.443 51.614 52.037 0.034 0.000 0.711 267 A CB 1.483 20.508 19.000 0.041 0.000 1.240 267 A HN 0.429 nan 8.150 nan 0.000 0.420 268 I N 1.622 122.203 120.570 0.019 0.000 2.418 268 I HA 0.320 4.484 4.170 -0.010 0.000 0.287 268 I C -0.640 175.490 176.117 0.022 0.000 1.008 268 I CA -0.540 60.766 61.300 0.010 0.000 1.104 268 I CB 0.890 38.884 38.000 -0.011 0.000 1.264 268 I HN 0.609 nan 8.210 nan 0.000 0.438 269 C N 7.301 126.617 119.300 0.027 0.000 2.281 269 C HA 0.624 5.078 4.460 -0.010 0.000 0.325 269 C C 0.444 175.471 174.990 0.062 0.000 1.282 269 C CA -0.736 58.309 59.018 0.045 0.000 1.640 269 C CB 0.289 28.054 27.740 0.041 0.000 2.288 269 C HN 0.545 nan 8.230 nan 0.000 0.507 270 L N 3.167 124.441 121.223 0.085 0.000 2.322 270 L HA 0.534 4.868 4.340 -0.010 0.000 0.279 270 L C -0.603 176.391 176.870 0.207 0.000 1.036 270 L CA -0.521 54.390 54.840 0.119 0.000 0.807 270 L CB 1.126 43.237 42.059 0.086 0.000 1.226 270 L HN 0.688 nan 8.230 nan 0.000 0.433 271 Y N 3.235 123.585 120.300 0.084 0.000 2.373 271 Y HA 0.481 5.025 4.550 -0.010 0.000 0.336 271 Y C -1.621 174.396 175.900 0.196 0.000 0.979 271 Y CA -0.763 57.397 58.100 0.100 0.000 1.080 271 Y CB 1.528 40.022 38.460 0.055 0.000 1.190 271 Y HN 0.519 nan 8.280 nan 0.000 0.446 272 Y N 6.799 126.837 120.300 -0.437 0.000 2.504 272 Y HA 0.372 4.915 4.550 -0.011 0.000 0.344 272 Y C -0.371 175.201 175.900 -0.547 0.000 1.023 272 Y CA -0.589 57.256 58.100 -0.424 0.000 1.020 272 Y CB 2.023 40.382 38.460 -0.167 0.000 1.282 272 Y HN 0.750 nan 8.280 nan 0.000 0.454 273 K N 3.572 123.325 120.400 -1.079 0.000 2.642 273 K HA 0.522 4.836 4.320 -0.010 0.000 0.214 273 K C -1.371 174.748 176.600 -0.803 0.000 1.451 273 K CA 0.296 56.149 56.287 -0.725 0.000 0.917 273 K CB 0.948 33.147 32.500 -0.502 0.000 1.779 273 K HN 0.547 nan 8.250 nan 0.000 0.447 274 L N -1.373 119.418 121.223 -0.720 0.000 3.366 274 L HA 0.058 4.392 4.340 -0.010 0.000 0.208 274 L C 0.534 177.267 176.870 -0.228 0.000 1.006 274 L CA 0.456 55.069 54.840 -0.378 0.000 1.077 274 L CB 0.196 42.121 42.059 -0.225 0.000 1.419 274 L HN 0.666 nan 8.230 nan 0.000 0.404 275 G N 1.049 109.763 108.800 -0.144 0.000 2.650 275 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.246 275 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.246 275 G C 0.389 175.238 174.900 -0.085 0.000 0.999 275 G CA 1.893 46.939 45.100 -0.089 0.000 0.671 275 G HN 1.024 nan 8.290 nan 0.000 0.579 276 E N -1.225 118.895 120.200 -0.134 0.000 7.305 276 E HA 0.070 4.414 4.350 -0.010 0.000 0.194 276 E C -0.049 176.554 176.600 0.005 0.000 0.921 276 E CA 0.623 56.970 56.400 -0.088 0.000 1.651 276 E CB -1.331 28.343 29.700 -0.044 0.000 0.888 276 E HN 0.830 nan 8.360 nan 0.000 0.273 277 T N 1.228 115.769 114.554 -0.022 0.000 2.771 277 T HA 0.457 4.801 4.350 -0.010 0.000 0.291 277 T C -1.431 173.283 174.700 0.024 0.000 0.954 277 T CA -1.491 60.700 62.100 0.151 0.000 1.045 277 T CB 1.513 70.500 68.868 0.199 0.000 0.917 277 T HN 0.075 nan 8.240 nan 0.000 0.484 278 P HA 0.085 nan 4.420 nan 0.000 0.226 278 P C 0.062 177.314 177.300 -0.081 0.000 1.153 278 P CA 0.460 63.484 63.100 -0.127 0.000 0.777 278 P CB 0.354 31.911 31.700 -0.239 0.000 0.794 279 L N -1.734 119.435 121.223 -0.089 0.000 2.409 279 L HA 0.494 4.828 4.340 -0.010 0.000 0.255 279 L C -2.729 174.311 176.870 0.282 0.000 1.027 279 L CA -3.045 51.782 54.840 -0.022 0.000 0.834 279 L CB 2.528 44.503 42.059 -0.139 0.000 1.426 279 L HN -0.439 nan 8.230 nan 0.000 0.411 280 P HA 0.069 nan 4.420 nan 0.000 0.265 280 P C -1.199 176.284 177.300 0.305 0.000 1.193 280 P CA -0.005 63.214 63.100 0.198 0.000 0.765 280 P CB 0.483 32.176 31.700 -0.011 0.000 0.823 281 L N 5.009 126.398 121.223 0.277 0.000 2.329 281 L HA 0.369 4.703 4.340 -0.010 0.000 0.279 281 L C -0.862 176.070 176.870 0.102 0.000 1.014 281 L CA -0.594 54.343 54.840 0.160 0.000 0.814 281 L CB 1.959 44.109 42.059 0.152 0.000 1.257 281 L HN 0.024 nan 8.230 nan 0.000 0.424 282 V N 7.138 127.066 119.914 0.023 0.000 2.370 282 V HA 0.132 4.246 4.120 -0.010 0.000 0.257 282 V C 1.241 177.335 176.094 0.001 0.000 1.064 282 V CA 0.364 62.670 62.300 0.010 0.000 0.975 282 V CB 0.547 32.355 31.823 -0.025 0.000 1.067 282 V HN 0.846 nan 8.190 nan 0.000 0.485 283 I N 2.816 123.401 120.570 0.024 0.000 2.703 283 I HA 0.172 4.336 4.170 -0.010 0.000 0.259 283 I C 0.879 176.984 176.117 -0.019 0.000 1.151 283 I CA 0.791 62.087 61.300 -0.007 0.000 1.470 283 I CB 0.688 38.680 38.000 -0.014 0.000 1.112 283 I HN 0.664 nan 8.210 nan 0.000 0.437 284 E N 0.006 120.204 120.200 -0.004 0.000 2.372 284 E HA 0.361 4.705 4.350 -0.010 0.000 0.279 284 E C -1.004 175.599 176.600 0.006 0.000 0.946 284 E CA -0.587 55.811 56.400 -0.003 0.000 0.769 284 E CB 1.598 31.297 29.700 -0.003 0.000 1.230 284 E HN 0.154 nan 8.360 nan 0.000 0.442 285 T N -0.229 114.329 114.554 0.006 0.000 2.900 285 T HA 0.926 5.270 4.350 -0.010 0.000 0.303 285 T C -0.221 174.486 174.700 0.011 0.000 1.142 285 T CA -0.462 61.644 62.100 0.011 0.000 1.007 285 T CB 1.718 70.594 68.868 0.014 0.000 1.156 285 T HN 0.651 nan 8.240 nan 0.000 0.490 286 G N 0.953 109.763 108.800 0.017 0.000 2.718 286 G HA2 0.657 4.610 3.960 -0.010 0.000 0.295 286 G HA3 0.657 4.610 3.960 -0.010 0.000 0.295 286 G C -1.820 173.097 174.900 0.028 0.000 1.421 286 G CA -1.042 44.069 45.100 0.018 0.000 0.902 286 G HN 0.802 nan 8.290 nan 0.000 0.501 287 K N 0.864 121.279 120.400 0.025 0.000 2.385 287 K HA 0.538 4.852 4.320 -0.010 0.000 0.248 287 K C -0.366 176.253 176.600 0.031 0.000 0.955 287 K CA -0.785 55.525 56.287 0.038 0.000 0.816 287 K CB 2.256 34.774 32.500 0.030 0.000 1.250 287 K HN 0.620 nan 8.250 nan 0.000 0.434 288 D N 0.369 120.797 120.400 0.048 0.000 3.685 288 D HA -0.340 4.294 4.640 -0.010 0.000 0.152 288 D C 1.146 177.425 176.300 -0.035 0.000 0.966 288 D CA 1.778 55.777 54.000 -0.002 0.000 1.085 288 D CB -0.931 39.864 40.800 -0.009 0.000 0.521 288 D HN 0.640 nan 8.370 nan 0.000 0.543 289 A N 0.742 123.536 122.820 -0.043 0.000 1.978 289 A HA -0.219 4.094 4.320 -0.010 0.000 0.220 289 A C 2.099 179.668 177.584 -0.024 0.000 1.170 289 A CA 2.820 54.830 52.037 -0.046 0.000 0.636 289 A CB -0.472 18.506 19.000 -0.037 0.000 0.810 289 A HN 0.475 nan 8.150 nan 0.000 0.448 290 K N -0.342 120.052 120.400 -0.010 0.000 2.057 290 K HA -0.059 4.255 4.320 -0.010 0.000 0.206 290 K C 2.170 178.777 176.600 0.011 0.000 1.050 290 K CA 1.102 57.389 56.287 0.000 0.000 0.935 290 K CB -0.334 32.167 32.500 0.001 0.000 0.715 290 K HN 0.368 nan 8.250 nan 0.000 0.439 291 A N 1.476 124.310 122.820 0.023 0.000 1.883 291 A HA -0.168 4.145 4.320 -0.010 0.000 0.217 291 A C 2.101 179.710 177.584 0.041 0.000 1.186 291 A CA 1.504 53.568 52.037 0.046 0.000 0.624 291 A CB -0.709 18.343 19.000 0.087 0.000 0.822 291 A HN 0.322 nan 8.150 nan 0.000 0.444 292 L N -1.050 120.182 121.223 0.015 0.000 2.046 292 L HA -0.251 4.083 4.340 -0.010 0.000 0.208 292 L C 2.914 179.785 176.870 0.001 0.000 1.077 292 L CA 1.871 56.712 54.840 0.002 0.000 0.747 292 L CB -0.647 41.383 42.059 -0.047 0.000 0.896 292 L HN 0.595 nan 8.230 nan 0.000 0.432 293 Q N 0.656 120.454 119.800 -0.003 0.000 2.084 293 Q HA -0.216 4.118 4.340 -0.010 0.000 0.202 293 Q C 2.353 178.357 176.000 0.007 0.000 0.978 293 Q CA 1.610 57.411 55.803 -0.003 0.000 0.844 293 Q CB -0.045 28.692 28.738 -0.003 0.000 0.898 293 Q HN 0.512 nan 8.270 nan 0.000 0.426 294 I N 0.408 120.990 120.570 0.019 0.000 2.208 294 I HA -0.319 3.845 4.170 -0.010 0.000 0.245 294 I C 2.113 178.249 176.117 0.032 0.000 1.097 294 I CA 1.145 62.464 61.300 0.032 0.000 1.363 294 I CB -0.193 37.828 38.000 0.035 0.000 1.051 294 I HN 0.279 nan 8.210 nan 0.000 0.413 295 I N 0.395 120.982 120.570 0.028 0.000 2.394 295 I HA -0.243 3.920 4.170 -0.010 0.000 0.251 295 I C 2.393 178.512 176.117 0.005 0.000 1.136 295 I CA 1.232 62.547 61.300 0.025 0.000 1.425 295 I CB -0.340 37.682 38.000 0.036 0.000 1.079 295 I HN 0.118 nan 8.210 nan 0.000 0.425 296 K N 0.802 121.197 120.400 -0.009 0.000 2.057 296 K HA -0.128 4.186 4.320 -0.010 0.000 0.207 296 K C 2.089 178.644 176.600 -0.075 0.000 1.049 296 K CA 1.289 57.553 56.287 -0.037 0.000 0.931 296 K CB -0.206 32.271 32.500 -0.040 0.000 0.714 296 K HN 0.289 nan 8.250 nan 0.000 0.440 297 L N 0.421 121.610 121.223 -0.056 0.000 2.093 297 L HA -0.149 4.185 4.340 -0.010 0.000 0.208 297 L C 2.582 179.423 176.870 -0.047 0.000 1.085 297 L CA 0.934 55.718 54.840 -0.094 0.000 0.755 297 L CB -0.565 41.520 42.059 0.043 0.000 0.904 297 L HN 0.196 nan 8.230 nan 0.000 0.435 298 A N 0.136 122.975 122.820 0.031 0.000 1.908 298 A HA -0.236 4.078 4.320 -0.010 0.000 0.218 298 A C 2.164 179.761 177.584 0.021 0.000 1.181 298 A CA 1.787 53.862 52.037 0.063 0.000 0.627 298 A CB -0.427 18.605 19.000 0.055 0.000 0.818 298 A HN 0.462 nan 8.150 nan 0.000 0.445 299 E N -0.897 119.288 120.200 -0.024 0.000 2.106 299 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 299 E C 1.887 178.436 176.600 -0.085 0.000 0.984 299 E CA 1.058 57.434 56.400 -0.038 0.000 0.806 299 E CB -0.200 29.478 29.700 -0.036 0.000 0.750 299 E HN 0.506 nan 8.360 nan 0.000 0.458 300 L N -0.230 120.875 121.223 -0.196 0.000 2.093 300 L HA -0.139 4.195 4.340 -0.010 0.000 0.208 300 L C 1.322 178.013 176.870 -0.298 0.000 1.085 300 L CA 1.731 56.372 54.840 -0.331 0.000 0.755 300 L CB -0.172 41.518 42.059 -0.615 0.000 0.904 300 L HN 0.145 nan 8.230 nan 0.000 0.435 301 Y N -0.581 119.721 120.300 0.004 0.000 2.485 301 Y HA 0.161 4.705 4.550 -0.009 0.000 0.260 301 Y C 0.269 176.174 175.900 0.009 0.000 1.173 301 Y CA -0.505 57.599 58.100 0.005 0.000 1.252 301 Y CB 0.154 38.616 38.460 0.004 0.000 1.123 301 Y HN 0.141 nan 8.280 nan 0.000 0.524 302 D N 0.933 121.395 120.400 0.103 0.000 2.723 302 D HA -0.174 4.460 4.640 -0.010 0.000 0.236 302 D C -0.644 175.703 176.300 0.080 0.000 1.138 302 D CA 0.652 54.694 54.000 0.070 0.000 0.676 302 D CB -1.047 39.786 40.800 0.056 0.000 1.069 302 D HN 0.197 nan 8.370 nan 0.000 0.430 303 I N 0.390 121.015 120.570 0.093 0.000 2.365 303 I HA 0.229 4.393 4.170 -0.010 0.000 0.291 303 I C -1.656 174.497 176.117 0.060 0.000 1.004 303 I CA -2.091 59.260 61.300 0.085 0.000 1.311 303 I CB 0.211 38.273 38.000 0.103 0.000 1.401 303 I HN -0.284 nan 8.210 nan 0.000 0.491 304 P HA 0.124 nan 4.420 nan 0.000 0.267 304 P C -0.624 176.701 177.300 0.041 0.000 1.205 304 P CA 0.027 63.151 63.100 0.040 0.000 0.765 304 P CB 0.601 32.323 31.700 0.037 0.000 0.828 305 V N 5.535 125.469 119.914 0.033 0.000 2.448 305 V HA 0.411 4.525 4.120 -0.010 0.000 0.295 305 V C 0.182 176.291 176.094 0.025 0.000 1.025 305 V CA -0.423 61.896 62.300 0.031 0.000 0.859 305 V CB 1.462 33.303 31.823 0.029 0.000 0.988 305 V HN 0.393 nan 8.190 nan 0.000 0.431 306 I N 3.652 124.237 120.570 0.025 0.000 2.406 306 I HA 0.434 4.597 4.170 -0.010 0.000 0.290 306 I C 0.056 176.183 176.117 0.017 0.000 0.999 306 I CA -0.476 60.837 61.300 0.021 0.000 1.124 306 I CB 2.060 40.075 38.000 0.024 0.000 1.289 306 I HN 0.647 nan 8.210 nan 0.000 0.441 307 E N 6.068 126.274 120.200 0.011 0.000 2.130 307 E HA 0.138 4.482 4.350 -0.010 0.000 0.284 307 E C -1.216 175.388 176.600 0.007 0.000 1.018 307 E CA -0.222 56.181 56.400 0.005 0.000 0.817 307 E CB 0.857 30.555 29.700 -0.003 0.000 1.078 307 E HN 0.453 nan 8.360 nan 0.000 0.396 308 D N 5.683 126.088 120.400 0.009 0.000 2.328 308 D HA 0.139 4.773 4.640 -0.010 0.000 0.243 308 D C 0.696 177.004 176.300 0.015 0.000 1.324 308 D CA -0.347 53.662 54.000 0.015 0.000 0.966 308 D CB 0.588 41.404 40.800 0.026 0.000 1.324 308 D HN 0.537 nan 8.370 nan 0.000 0.549 309 I N 2.972 123.545 120.570 0.006 0.000 2.202 309 I HA -0.089 4.074 4.170 -0.010 0.000 0.242 309 I C -0.758 175.369 176.117 0.016 0.000 1.091 309 I CA 0.739 62.040 61.300 0.002 0.000 1.368 309 I CB -0.776 37.218 38.000 -0.011 0.000 1.058 309 I HN 0.315 nan 8.210 nan 0.000 0.410 310 P HA -0.171 nan 4.420 nan 0.000 0.217 310 P C 1.809 179.146 177.300 0.062 0.000 1.150 310 P CA 1.108 64.229 63.100 0.034 0.000 0.832 310 P CB 0.051 31.766 31.700 0.025 0.000 0.787 311 L N -0.205 121.059 121.223 0.068 0.000 2.027 311 L HA -0.045 4.288 4.340 -0.010 0.000 0.206 311 L C 2.250 179.172 176.870 0.085 0.000 1.074 311 L CA 2.013 56.919 54.840 0.110 0.000 0.745 311 L CB -1.584 40.535 42.059 0.100 0.000 0.898 311 L HN -0.123 nan 8.230 nan 0.000 0.433 312 A N -0.405 122.442 122.820 0.045 0.000 1.908 312 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 312 A C 2.435 180.034 177.584 0.025 0.000 1.181 312 A CA 1.832 53.883 52.037 0.023 0.000 0.627 312 A CB -0.570 18.438 19.000 0.013 0.000 0.818 312 A HN 0.494 nan 8.150 nan 0.000 0.445 313 R N -0.863 119.658 120.500 0.036 0.000 2.081 313 R HA -0.100 4.234 4.340 -0.010 0.000 0.235 313 R C 2.650 178.986 176.300 0.059 0.000 1.131 313 R CA 1.492 57.616 56.100 0.040 0.000 0.960 313 R CB -0.450 29.871 30.300 0.035 0.000 0.856 313 R HN 0.563 nan 8.270 nan 0.000 0.436 314 S N 0.802 116.563 115.700 0.101 0.000 2.368 314 S HA -0.042 4.422 4.470 -0.010 0.000 0.224 314 S C 2.008 176.678 174.600 0.117 0.000 1.029 314 S CA 0.784 59.093 58.200 0.183 0.000 0.988 314 S CB -0.087 63.294 63.200 0.302 0.000 0.838 314 S HN 0.182 nan 8.310 nan 0.000 0.462 315 L N 1.164 122.363 121.223 -0.040 0.000 2.012 315 L HA -0.145 4.189 4.340 -0.010 0.000 0.210 315 L C 2.464 179.247 176.870 -0.145 0.000 1.073 315 L CA 1.961 56.614 54.840 -0.310 0.000 0.748 315 L CB -0.673 41.217 42.059 -0.281 0.000 0.891 315 L HN 0.401 nan 8.230 nan 0.000 0.431 316 D N 0.108 120.486 120.400 -0.038 0.000 2.123 316 D HA -0.267 4.367 4.640 -0.010 0.000 0.196 316 D C 2.208 178.543 176.300 0.058 0.000 0.992 316 D CA 1.505 55.516 54.000 0.017 0.000 0.833 316 D CB 0.059 40.876 40.800 0.028 0.000 0.954 316 D HN 0.089 nan 8.370 nan 0.000 0.455 317 K N -0.589 119.841 120.400 0.050 0.000 2.103 317 K HA -0.067 4.247 4.320 -0.010 0.000 0.204 317 K C 1.663 178.280 176.600 0.028 0.000 1.052 317 K CA 1.080 57.412 56.287 0.075 0.000 0.945 317 K CB 0.107 32.649 32.500 0.070 0.000 0.722 317 K HN 0.161 nan 8.250 nan 0.000 0.443 318 N N -0.131 118.544 118.700 -0.042 0.000 2.439 318 N HA 0.024 4.758 4.740 -0.010 0.000 0.176 318 N C -0.086 175.236 175.510 -0.314 0.000 1.029 318 N CA 0.494 53.478 53.050 -0.111 0.000 0.886 318 N CB 0.779 39.333 38.487 0.112 0.000 1.057 318 N HN 0.078 nan 8.380 nan 0.000 0.437 319 I N 2.148 122.537 120.570 -0.302 0.000 2.390 319 I HA 0.233 4.396 4.170 -0.010 0.000 0.283 319 I C 0.013 176.056 176.117 -0.122 0.000 1.016 319 I CA -0.602 60.539 61.300 -0.266 0.000 1.151 319 I CB 0.317 38.145 38.000 -0.287 0.000 1.293 319 I HN -0.037 nan 8.210 nan 0.000 0.458 320 H N 3.495 122.536 119.070 -0.048 0.000 2.546 320 H HA 0.231 4.781 4.556 -0.010 0.000 0.365 320 H C 0.390 175.689 175.328 -0.048 0.000 1.220 320 H CA -0.866 55.157 56.048 -0.040 0.000 1.386 320 H CB 1.489 31.236 29.762 -0.024 0.000 1.510 320 H HN 0.380 nan 8.280 nan 0.000 0.591 321 K N 0.863 121.316 120.400 0.089 0.000 2.504 321 K HA -0.068 4.245 4.320 -0.010 0.000 0.278 321 K C 0.760 177.359 176.600 -0.001 0.000 1.025 321 K CA 1.077 57.376 56.287 0.020 0.000 1.093 321 K CB -0.189 32.311 32.500 -0.000 0.000 0.873 321 K HN 0.969 nan 8.250 nan 0.000 0.483 322 G N 2.619 111.395 108.800 -0.041 0.000 2.176 322 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.253 322 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.253 322 G C -0.306 174.504 174.900 -0.151 0.000 0.979 322 G CA 0.188 45.237 45.100 -0.085 0.000 0.641 322 G HN 0.636 nan 8.290 nan 0.000 0.530 323 Q N -0.622 119.105 119.800 -0.122 0.000 2.266 323 Q HA 0.601 4.934 4.340 -0.010 0.000 0.261 323 Q C -0.437 175.469 176.000 -0.157 0.000 0.985 323 Q CA -0.920 54.804 55.803 -0.133 0.000 0.873 323 Q CB 1.338 30.056 28.738 -0.032 0.000 1.306 323 Q HN 0.402 nan 8.270 nan 0.000 0.447 324 Y N 1.298 121.636 120.300 0.063 0.000 2.397 324 Y HA 0.089 4.633 4.550 -0.010 0.000 0.335 324 Y C 1.073 177.023 175.900 0.083 0.000 1.213 324 Y CA -0.720 57.429 58.100 0.083 0.000 1.391 324 Y CB 0.330 38.852 38.460 0.102 0.000 1.293 324 Y HN 0.508 nan 8.280 nan 0.000 0.557 325 I N 0.267 121.005 120.570 0.280 0.000 2.993 325 I HA 0.204 4.368 4.170 -0.010 0.000 0.286 325 I C 0.389 176.736 176.117 0.383 0.000 1.215 325 I CA -0.430 61.015 61.300 0.241 0.000 1.393 325 I CB 0.598 38.745 38.000 0.246 0.000 1.371 325 I HN 0.625 nan 8.210 nan 0.000 0.602 326 T N 0.432 115.168 114.554 0.303 0.000 2.937 326 T HA 0.316 4.660 4.350 -0.010 0.000 0.283 326 T C 0.888 175.317 174.700 -0.451 0.000 1.012 326 T CA -0.121 62.028 62.100 0.082 0.000 0.997 326 T CB 1.560 70.485 68.868 0.094 0.000 1.136 326 T HN 0.848 nan 8.240 nan 0.000 0.551 327 E N 0.405 120.074 120.200 -0.885 0.000 2.130 327 E HA -0.251 4.093 4.350 -0.010 0.000 0.196 327 E C 0.881 176.971 176.600 -0.850 0.000 0.998 327 E CA 1.619 57.151 56.400 -1.447 0.000 0.806 327 E CB -0.488 28.806 29.700 -0.677 0.000 0.738 327 E HN 0.606 nan 8.360 nan 0.000 0.459 328 D N 0.102 120.151 120.400 -0.585 0.000 2.263 328 D HA -0.106 4.527 4.640 -0.010 0.000 0.208 328 D C 1.135 177.038 176.300 -0.663 0.000 0.971 328 D CA 0.872 54.498 54.000 -0.624 0.000 0.867 328 D CB -0.166 40.160 40.800 -0.789 0.000 0.929 328 D HN 0.350 nan 8.370 nan 0.000 0.492 329 F N -0.931 118.919 119.950 -0.168 0.000 2.721 329 F HA 0.126 4.647 4.527 -0.010 0.000 0.301 329 F C 1.638 177.501 175.800 0.104 0.000 1.096 329 F CA -0.414 57.570 58.000 -0.026 0.000 1.308 329 F CB 0.062 39.068 39.000 0.010 0.000 1.086 329 F HN -0.199 nan 8.300 nan 0.000 0.587 330 F N 1.228 121.227 119.950 0.080 0.000 2.095 330 F HA -0.180 4.340 4.527 -0.011 0.000 0.298 330 F C 2.377 178.174 175.800 -0.004 0.000 1.104 330 F CA 1.113 59.127 58.000 0.023 0.000 1.232 330 F CB -0.966 38.028 39.000 -0.010 0.000 0.987 330 F HN 0.040 nan 8.300 nan 0.000 0.475 331 E N -0.348 119.962 120.200 0.183 0.000 2.076 331 E HA -0.103 4.241 4.350 -0.010 0.000 0.190 331 E C -0.212 176.429 176.600 0.068 0.000 0.979 331 E CA 0.939 57.392 56.400 0.088 0.000 0.807 331 E CB -1.600 28.130 29.700 0.051 0.000 0.761 331 E HN 0.280 nan 8.360 nan 0.000 0.454 332 P HA -0.099 nan 4.420 nan 0.000 0.215 332 P C 1.771 179.123 177.300 0.088 0.000 1.153 332 P CA 0.913 64.061 63.100 0.080 0.000 0.853 332 P CB 0.023 31.784 31.700 0.102 0.000 0.788 333 V N 0.046 120.031 119.914 0.118 0.000 2.427 333 V HA -0.197 3.917 4.120 -0.010 0.000 0.248 333 V C 2.474 178.581 176.094 0.021 0.000 1.051 333 V CA 1.965 64.312 62.300 0.079 0.000 1.048 333 V CB -1.721 30.163 31.823 0.101 0.000 0.666 333 V HN 0.086 nan 8.190 nan 0.000 0.456 334 A N -0.441 122.382 122.820 0.006 0.000 1.908 334 A HA -0.321 3.993 4.320 -0.010 0.000 0.218 334 A C 2.176 179.756 177.584 -0.007 0.000 1.181 334 A CA 2.112 54.129 52.037 -0.033 0.000 0.627 334 A CB -0.483 18.496 19.000 -0.035 0.000 0.818 334 A HN 0.628 nan 8.150 nan 0.000 0.445 335 Q N -0.427 119.381 119.800 0.014 0.000 2.084 335 Q HA -0.097 4.237 4.340 -0.010 0.000 0.202 335 Q C 2.063 178.075 176.000 0.019 0.000 0.978 335 Q CA 1.485 57.298 55.803 0.017 0.000 0.844 335 Q CB -0.363 28.388 28.738 0.022 0.000 0.898 335 Q HN 0.701 nan 8.270 nan 0.000 0.426 336 L N 0.142 121.380 121.223 0.025 0.000 2.046 336 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 336 L C 2.296 179.181 176.870 0.026 0.000 1.077 336 L CA 0.984 55.841 54.840 0.028 0.000 0.747 336 L CB -0.458 41.622 42.059 0.036 0.000 0.896 336 L HN 0.258 nan 8.230 nan 0.000 0.432 337 I N -0.395 120.186 120.570 0.019 0.000 2.163 337 I HA -0.300 3.864 4.170 -0.010 0.000 0.243 337 I C 2.788 178.921 176.117 0.027 0.000 1.085 337 I CA 1.359 62.674 61.300 0.024 0.000 1.347 337 I CB -0.345 37.656 38.000 0.002 0.000 1.044 337 I HN 0.191 nan 8.210 nan 0.000 0.408 338 R N 0.563 121.074 120.500 0.018 0.000 2.105 338 R HA -0.132 4.202 4.340 -0.010 0.000 0.239 338 R C 2.300 178.612 176.300 0.020 0.000 1.135 338 R CA 1.397 57.509 56.100 0.020 0.000 0.967 338 R CB -0.358 29.951 30.300 0.014 0.000 0.861 338 R HN 0.376 nan 8.270 nan 0.000 0.442 339 I N 0.041 120.622 120.570 0.019 0.000 2.353 339 I HA -0.187 3.977 4.170 -0.010 0.000 0.248 339 I C 2.273 178.401 176.117 0.018 0.000 1.119 339 I CA 1.177 62.487 61.300 0.017 0.000 1.417 339 I CB -0.115 37.896 38.000 0.017 0.000 1.078 339 I HN 0.166 nan 8.210 nan 0.000 0.421 340 A N 0.853 123.688 122.820 0.025 0.000 2.147 340 A HA 0.179 4.493 4.320 -0.010 0.000 0.211 340 A C 1.214 178.817 177.584 0.032 0.000 1.160 340 A CA -0.210 51.845 52.037 0.030 0.000 0.781 340 A CB -0.238 18.787 19.000 0.041 0.000 0.842 340 A HN 0.325 nan 8.150 nan 0.000 0.475 341 I N -0.521 120.069 120.570 0.033 0.000 2.710 341 I HA 0.237 4.401 4.170 -0.010 0.000 0.286 341 I C -0.885 175.244 176.117 0.020 0.000 1.181 341 I CA -0.086 61.235 61.300 0.036 0.000 1.430 341 I CB -0.069 37.958 38.000 0.044 0.000 1.367 341 I HN 0.035 nan 8.210 nan 0.000 0.577 342 D N 5.729 126.142 120.400 0.021 0.000 2.274 342 D HA 0.298 4.932 4.640 -0.010 0.000 0.239 342 D C 0.628 176.935 176.300 0.012 0.000 1.104 342 D CA -0.410 53.592 54.000 0.003 0.000 0.840 342 D CB 1.257 42.065 40.800 0.014 0.000 1.100 342 D HN 0.630 nan 8.370 nan 0.000 0.477 343 L N 2.463 123.679 121.223 -0.012 0.000 2.558 343 L HA 0.092 4.426 4.340 -0.010 0.000 0.225 343 L C 0.511 177.444 176.870 0.105 0.000 1.128 343 L CA 0.079 54.948 54.840 0.048 0.000 0.868 343 L CB -0.063 42.021 42.059 0.041 0.000 1.006 343 L HN 0.516 nan 8.230 nan 0.000 0.454 344 D N -0.800 119.626 120.400 0.042 0.000 3.090 344 D HA -0.215 4.419 4.640 -0.010 0.000 0.215 344 D C -0.371 176.020 176.300 0.151 0.000 1.140 344 D CA 1.257 55.304 54.000 0.079 0.000 0.937 344 D CB -0.946 39.901 40.800 0.079 0.000 1.108 344 D HN 0.512 nan 8.370 nan 0.000 0.420 345 Y N 0.000 120.306 120.300 0.011 0.000 2.660 345 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 345 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 345 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758