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 1v1h_1_E DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXGSXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.213 176.094 0.198 0.000 1.182 319 V CA 0.000 62.374 62.300 0.124 0.000 1.235 319 V CB 0.000 31.904 31.823 0.135 0.000 1.184 320 S N 4.369 120.148 115.700 0.132 0.000 2.499 320 S HA 0.793 5.254 4.470 -0.015 0.000 0.279 320 S C -0.248 174.405 174.600 0.089 0.000 1.219 320 S CA -0.427 57.852 58.200 0.132 0.000 1.062 320 S CB 0.750 63.996 63.200 0.077 0.000 0.978 320 S HN 0.728 nan 8.310 nan 0.000 0.489 321 I N -0.391 120.222 120.570 0.072 0.000 2.740 321 I HA 0.650 4.811 4.170 -0.015 0.000 0.303 321 I C -0.631 175.470 176.117 -0.026 0.000 1.044 321 I CA -1.078 60.198 61.300 -0.039 0.000 1.064 321 I CB 1.490 39.358 38.000 -0.221 0.000 1.249 321 I HN 0.133 nan 8.210 nan 0.000 0.433 322 K N 4.092 124.469 120.400 -0.038 0.000 2.266 322 K HA 0.292 4.603 4.320 -0.015 0.000 0.274 322 K C 0.231 176.807 176.600 -0.040 0.000 1.090 322 K CA -0.170 56.104 56.287 -0.023 0.000 0.925 322 K CB 1.286 33.777 32.500 -0.015 0.000 1.225 322 K HN 0.666 nan 8.250 nan 0.000 0.458 323 K N 0.180 120.561 120.400 -0.031 0.000 2.432 323 K HA -0.051 4.259 4.320 -0.015 0.000 0.196 323 K C 1.323 177.910 176.600 -0.021 0.000 1.038 323 K CA 0.756 57.019 56.287 -0.040 0.000 0.986 323 K CB 0.319 32.808 32.500 -0.018 0.000 0.782 323 K HN 0.415 nan 8.250 nan 0.000 0.485 324 S N -0.300 115.393 115.700 -0.011 0.000 2.603 324 S HA 0.066 4.527 4.470 -0.015 0.000 0.220 324 S C 0.882 175.476 174.600 -0.009 0.000 0.967 324 S CA -0.132 58.065 58.200 -0.006 0.000 0.920 324 S CB 0.280 63.480 63.200 -0.001 0.000 0.773 324 S HN -0.082 nan 8.310 nan 0.000 0.529 325 S N 0.779 116.470 115.700 -0.016 0.000 2.558 325 S HA 0.599 5.059 4.470 -0.015 0.000 0.238 325 S C 0.942 175.530 174.600 -0.021 0.000 1.183 325 S CA -0.275 57.916 58.200 -0.016 0.000 1.185 325 S CB 0.339 63.531 63.200 -0.014 0.000 1.003 325 S HN 0.922 nan 8.310 nan 0.000 0.478 326 G N 1.258 110.046 108.800 -0.020 0.000 2.176 326 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.253 326 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.253 326 G C -0.099 174.788 174.900 -0.022 0.000 0.979 326 G CA -0.069 45.022 45.100 -0.015 0.000 0.641 326 G HN 0.501 nan 8.290 nan 0.000 0.530 327 L N 0.573 121.762 121.223 -0.055 0.000 2.330 327 L HA 0.768 5.099 4.340 -0.015 0.000 0.271 327 L C 0.166 176.946 176.870 -0.151 0.000 1.013 327 L CA -0.921 53.856 54.840 -0.104 0.000 0.816 327 L CB 1.863 43.834 42.059 -0.146 0.000 1.287 327 L HN 0.438 nan 8.230 nan 0.000 0.435 328 N N 0.076 118.651 118.700 -0.208 0.000 2.934 328 N HA 0.417 5.148 4.740 -0.015 0.000 0.253 328 N C -1.618 173.678 175.510 -0.356 0.000 1.466 328 N CA -0.715 52.196 53.050 -0.232 0.000 0.858 328 N CB 0.946 39.398 38.487 -0.059 0.000 1.459 328 N HN 0.187 nan 8.380 nan 0.000 0.532 329 F N 0.023 119.981 119.950 0.012 0.000 2.404 329 F HA 0.360 4.878 4.527 -0.015 0.000 0.339 329 F C 0.539 176.342 175.800 0.005 0.000 1.105 329 F CA -0.416 57.587 58.000 0.005 0.000 1.087 329 F CB 1.066 40.069 39.000 0.003 0.000 1.143 329 F HN 0.349 nan 8.300 nan 0.000 0.491 330 D N 3.682 124.192 120.400 0.183 0.000 2.453 330 D HA 0.136 4.766 4.640 -0.015 0.000 0.238 330 D C -0.497 175.863 176.300 0.100 0.000 1.088 330 D CA -0.222 53.843 54.000 0.107 0.000 0.854 330 D CB 0.408 41.237 40.800 0.049 0.000 1.076 330 D HN 0.554 nan 8.370 nan 0.000 0.533 331 N N 2.558 121.305 118.700 0.078 0.000 2.738 331 N HA -0.256 4.475 4.740 -0.015 0.000 0.249 331 N C 0.802 176.332 175.510 0.033 0.000 1.047 331 N CA 1.638 54.712 53.050 0.040 0.000 0.707 331 N CB -1.703 36.799 38.487 0.024 0.000 0.937 331 N HN 0.788 nan 8.380 nan 0.000 0.545 332 T N -6.717 107.857 114.554 0.033 0.000 8.285 332 T HA -0.318 4.022 4.350 -0.015 0.000 0.317 332 T C 0.252 175.051 174.700 0.166 0.000 2.029 332 T CA 1.861 63.936 62.100 -0.040 0.000 3.092 332 T CB -1.699 67.104 68.868 -0.108 0.000 2.254 332 T HN 1.327 nan 8.240 nan 0.000 1.172 333 A N 1.167 124.107 122.820 0.200 0.000 2.310 333 A HA 0.743 5.053 4.320 -0.015 0.000 0.299 333 A C 0.591 178.310 177.584 0.225 0.000 1.147 333 A CA -0.761 51.385 52.037 0.182 0.000 0.818 333 A CB 0.393 19.437 19.000 0.073 0.000 1.096 333 A HN 0.695 nan 8.150 nan 0.000 0.495 334 I N 1.660 122.310 120.570 0.134 0.000 2.556 334 I HA 0.334 4.495 4.170 -0.015 0.000 0.284 334 I C 0.755 176.830 176.117 -0.071 0.000 1.114 334 I CA 0.380 61.644 61.300 -0.062 0.000 1.418 334 I CB 0.738 38.690 38.000 -0.080 0.000 1.394 334 I HN 0.696 nan 8.210 nan 0.000 0.552 335 A N 7.320 130.075 122.820 -0.107 0.000 2.454 335 A HA 0.733 5.044 4.320 -0.015 0.000 0.302 335 A C -0.544 177.018 177.584 -0.036 0.000 1.079 335 A CA -0.696 51.297 52.037 -0.074 0.000 0.731 335 A CB 1.158 20.127 19.000 -0.053 0.000 1.299 335 A HN 0.627 nan 8.150 nan 0.000 0.413 336 I N 1.642 122.236 120.570 0.039 0.000 2.529 336 I HA 0.071 4.232 4.170 -0.015 0.000 0.284 336 I C 0.139 176.380 176.117 0.208 0.000 1.082 336 I CA -0.208 61.172 61.300 0.133 0.000 1.406 336 I CB 0.836 38.988 38.000 0.253 0.000 1.405 336 I HN 0.655 nan 8.210 nan 0.000 0.548 337 N N 6.005 124.769 118.700 0.108 0.000 2.558 337 N HA 0.369 5.100 4.740 -0.015 0.000 0.233 337 N C -0.749 174.789 175.510 0.047 0.000 1.038 337 N CA -0.325 52.777 53.050 0.088 0.000 0.934 337 N CB 0.858 39.364 38.487 0.030 0.000 1.175 337 N HN 0.638 nan 8.380 nan 0.000 0.512 338 A N 1.927 124.760 122.820 0.020 0.000 2.289 338 A HA 0.715 5.026 4.320 -0.015 0.000 0.298 338 A C 0.778 178.300 177.584 -0.104 0.000 1.208 338 A CA -0.260 51.703 52.037 -0.123 0.000 0.845 338 A CB 0.533 19.274 19.000 -0.431 0.000 1.125 338 A HN 0.638 nan 8.150 nan 0.000 0.517 339 G N 1.043 109.794 108.800 -0.081 0.000 2.940 339 G HA2 0.464 4.415 3.960 -0.015 0.000 0.164 339 G HA3 0.464 4.415 3.960 -0.015 0.000 0.164 339 G C -0.364 174.496 174.900 -0.065 0.000 1.326 339 G CA -0.881 44.185 45.100 -0.058 0.000 1.020 339 G HN 0.743 nan 8.290 nan 0.000 0.586 340 K N -0.004 120.370 120.400 -0.044 0.000 2.489 340 K HA 0.358 4.669 4.320 -0.015 0.000 0.278 340 K C 1.037 177.611 176.600 -0.042 0.000 1.000 340 K CA 1.159 57.423 56.287 -0.039 0.000 1.012 340 K CB 0.617 33.101 32.500 -0.026 0.000 0.903 340 K HN 1.047 nan 8.250 nan 0.000 0.485 341 G N 1.785 110.559 108.800 -0.042 0.000 2.176 341 G HA2 -0.257 3.693 3.960 -0.015 0.000 0.253 341 G HA3 -0.257 3.693 3.960 -0.015 0.000 0.253 341 G C -0.125 174.749 174.900 -0.042 0.000 0.979 341 G CA -0.131 44.949 45.100 -0.034 0.000 0.641 341 G HN 0.435 nan 8.290 nan 0.000 0.530 342 L N -0.111 121.065 121.223 -0.079 0.000 2.350 342 L HA 0.862 5.192 4.340 -0.015 0.000 0.260 342 L C -0.016 176.729 176.870 -0.209 0.000 1.015 342 L CA -0.884 53.882 54.840 -0.124 0.000 0.821 342 L CB 2.222 44.194 42.059 -0.146 0.000 1.370 342 L HN 0.516 nan 8.230 nan 0.000 0.416 343 E N 0.327 120.363 120.200 -0.274 0.000 2.437 343 E HA 0.474 4.815 4.350 -0.015 0.000 0.280 343 E C -1.805 174.518 176.600 -0.462 0.000 1.044 343 E CA -0.868 55.302 56.400 -0.384 0.000 0.826 343 E CB 1.513 31.122 29.700 -0.152 0.000 1.358 343 E HN 0.168 nan 8.360 nan 0.000 0.459 344 F N 1.070 121.026 119.950 0.011 0.000 2.394 344 F HA 0.278 4.795 4.527 -0.016 0.000 0.340 344 F C 0.442 176.246 175.800 0.006 0.000 1.105 344 F CA -0.794 57.209 58.000 0.005 0.000 1.124 344 F CB 0.958 39.960 39.000 0.002 0.000 1.145 344 F HN 0.383 nan 8.300 nan 0.000 0.505 345 D N 1.744 122.254 120.400 0.183 0.000 2.365 345 D HA 0.077 4.708 4.640 -0.015 0.000 0.237 345 D C 0.818 177.172 176.300 0.089 0.000 1.190 345 D CA 0.038 54.095 54.000 0.095 0.000 0.867 345 D CB 0.773 41.602 40.800 0.048 0.000 1.050 345 D HN 0.656 nan 8.370 nan 0.000 0.491 346 T N 0.365 114.967 114.554 0.080 0.000 3.145 346 T HA 0.143 4.484 4.350 -0.015 0.000 0.255 346 T C 0.576 175.299 174.700 0.038 0.000 1.039 346 T CA -0.416 61.720 62.100 0.059 0.000 0.928 346 T CB -0.044 68.863 68.868 0.064 0.000 1.029 346 T HN 0.106 nan 8.240 nan 0.000 0.554 347 N N 2.277 120.997 118.700 0.034 0.000 2.234 347 N HA 0.129 4.860 4.740 -0.015 0.000 0.227 347 N C 0.588 176.107 175.510 0.015 0.000 1.151 347 N CA 0.080 53.144 53.050 0.024 0.000 0.865 347 N CB 0.974 39.477 38.487 0.026 0.000 1.066 347 N HN 0.727 nan 8.380 nan 0.000 0.515 348 T N -3.141 111.421 114.554 0.013 0.000 2.847 348 T HA 0.261 4.602 4.350 -0.015 0.000 0.279 348 T C 1.532 176.234 174.700 0.003 0.000 0.984 348 T CA -0.379 61.724 62.100 0.004 0.000 0.988 348 T CB 1.357 70.226 68.868 0.002 0.000 1.040 348 T HN -0.130 nan 8.240 nan 0.000 0.528 349 S N 0.338 116.037 115.700 -0.001 0.000 2.387 349 S HA -0.126 4.335 4.470 -0.015 0.000 0.230 349 S C 1.641 176.240 174.600 -0.002 0.000 1.035 349 S CA 1.568 59.768 58.200 -0.001 0.000 1.014 349 S CB -0.397 62.801 63.200 -0.003 0.000 0.836 349 S HN 0.818 nan 8.310 nan 0.000 0.466 350 E N 0.482 120.680 120.200 -0.003 0.000 2.481 350 E HA 0.182 4.523 4.350 -0.015 0.000 0.198 350 E C -0.049 176.548 176.600 -0.006 0.000 1.027 350 E CA -0.194 56.203 56.400 -0.006 0.000 0.900 350 E CB 0.492 30.187 29.700 -0.008 0.000 0.993 350 E HN 0.251 nan 8.360 nan 0.000 0.482 351 S N 2.028 117.727 115.700 -0.001 0.000 2.603 351 S HA 0.100 4.561 4.470 -0.015 0.000 0.268 351 S C -1.493 173.107 174.600 0.000 0.000 1.317 351 S CA -0.980 57.220 58.200 0.001 0.000 1.012 351 S CB 0.739 63.946 63.200 0.012 0.000 0.926 351 S HN 0.133 nan 8.310 nan 0.000 0.539 352 P HA 0.156 nan 4.420 nan 0.000 0.255 352 P C -0.076 177.211 177.300 -0.020 0.000 1.248 352 P CA 0.331 63.429 63.100 -0.004 0.000 0.807 352 P CB 0.164 31.864 31.700 0.001 0.000 1.150 353 D N 0.371 120.759 120.400 -0.021 0.000 2.149 353 D HA 0.032 4.663 4.640 -0.015 0.000 0.201 353 D C 0.862 177.137 176.300 -0.043 0.000 0.972 353 D CA 1.040 55.022 54.000 -0.030 0.000 0.835 353 D CB 0.197 40.984 40.800 -0.022 0.000 0.966 353 D HN 0.289 nan 8.370 nan 0.000 0.476 354 I N 1.515 122.063 120.570 -0.035 0.000 2.448 354 I HA 0.215 4.376 4.170 -0.015 0.000 0.281 354 I C -0.798 175.300 176.117 -0.031 0.000 1.027 354 I CA -0.664 60.611 61.300 -0.041 0.000 1.111 354 I CB 1.332 39.315 38.000 -0.028 0.000 1.236 354 I HN -0.287 nan 8.210 nan 0.000 0.452 355 N N 7.759 126.430 118.700 -0.049 0.000 2.399 355 N HA 0.464 5.194 4.740 -0.015 0.000 0.280 355 N C -2.539 172.992 175.510 0.034 0.000 1.008 355 N CA -1.248 51.802 53.050 0.000 0.000 0.894 355 N CB 2.023 40.517 38.487 0.011 0.000 1.273 355 N HN 0.293 nan 8.380 nan 0.000 0.486 356 P HA 0.244 nan 4.420 nan 0.000 0.272 356 P C 0.002 177.424 177.300 0.203 0.000 1.240 356 P CA -0.436 62.716 63.100 0.088 0.000 0.791 356 P CB 1.346 33.069 31.700 0.039 0.000 0.978 357 I N 0.915 121.611 120.570 0.209 0.000 2.472 357 I HA 0.304 4.465 4.170 -0.015 0.000 0.290 357 I C 0.306 176.454 176.117 0.053 0.000 1.016 357 I CA -0.382 61.031 61.300 0.188 0.000 1.348 357 I CB 0.524 38.633 38.000 0.181 0.000 1.417 357 I HN 0.448 nan 8.210 nan 0.000 0.521 358 K N 3.652 124.051 120.400 -0.002 0.000 2.509 358 K HA 0.512 4.823 4.320 -0.015 0.000 0.266 358 K C -0.805 175.797 176.600 0.004 0.000 0.987 358 K CA -0.837 55.445 56.287 -0.007 0.000 0.868 358 K CB 1.270 33.757 32.500 -0.021 0.000 1.421 358 K HN 0.580 nan 8.250 nan 0.000 0.444 359 T N -1.032 113.563 114.554 0.069 0.000 2.856 359 T HA 0.132 4.473 4.350 -0.015 0.000 0.306 359 T C -0.184 174.579 174.700 0.105 0.000 1.062 359 T CA -0.552 61.601 62.100 0.089 0.000 1.083 359 T CB 0.658 69.606 68.868 0.135 0.000 0.984 359 T HN 0.590 nan 8.240 nan 0.000 0.542 360 K N 1.791 122.213 120.400 0.037 0.000 2.394 360 K HA 0.548 4.859 4.320 -0.015 0.000 0.260 360 K C -0.665 175.932 176.600 -0.005 0.000 0.967 360 K CA -0.959 55.340 56.287 0.020 0.000 0.855 360 K CB 0.599 33.087 32.500 -0.021 0.000 1.101 360 K HN 0.794 nan 8.250 nan 0.000 0.433 361 I N 0.256 120.811 120.570 -0.026 0.000 2.785 361 I HA 0.767 4.928 4.170 -0.015 0.000 0.302 361 I C -0.186 175.886 176.117 -0.075 0.000 1.069 361 I CA -0.793 60.452 61.300 -0.092 0.000 1.045 361 I CB 2.352 40.209 38.000 -0.238 0.000 1.236 361 I HN 0.619 nan 8.210 nan 0.000 0.429 362 G N 2.221 110.978 108.800 -0.071 0.000 3.247 362 G HA2 0.446 4.397 3.960 -0.015 0.000 0.226 362 G HA3 0.446 4.397 3.960 -0.015 0.000 0.226 362 G C -0.996 173.872 174.900 -0.055 0.000 1.220 362 G CA -0.812 44.257 45.100 -0.051 0.000 0.875 362 G HN 0.659 nan 8.290 nan 0.000 0.606 363 S N -0.304 115.373 115.700 -0.037 0.000 2.563 363 S HA 0.370 4.831 4.470 -0.015 0.000 0.294 363 S C 1.369 175.948 174.600 -0.035 0.000 1.279 363 S CA 1.362 59.542 58.200 -0.033 0.000 1.069 363 S CB 0.588 63.774 63.200 -0.023 0.000 0.828 363 S HN 2.117 nan 8.310 nan 0.000 0.497 364 G N 2.066 110.846 108.800 -0.034 0.000 2.217 364 G HA2 -0.191 3.759 3.960 -0.015 0.000 0.246 364 G HA3 -0.191 3.759 3.960 -0.015 0.000 0.246 364 G C 0.001 174.882 174.900 -0.032 0.000 0.990 364 G CA -0.126 44.957 45.100 -0.028 0.000 0.627 364 G HN 0.579 nan 8.290 nan 0.000 0.522 365 I N 0.729 121.262 120.570 -0.061 0.000 2.569 365 I HA 0.673 4.834 4.170 -0.015 0.000 0.296 365 I C -0.668 175.356 176.117 -0.155 0.000 1.028 365 I CA -0.720 60.522 61.300 -0.097 0.000 1.082 365 I CB 1.809 39.735 38.000 -0.123 0.000 1.264 365 I HN 0.045 nan 8.210 nan 0.000 0.429 366 D N 2.986 123.285 120.400 -0.168 0.000 2.592 366 D HA 0.454 5.085 4.640 -0.015 0.000 0.263 366 D C -1.447 174.679 176.300 -0.289 0.000 1.132 366 D CA -0.249 53.621 54.000 -0.215 0.000 0.996 366 D CB 2.023 42.789 40.800 -0.056 0.000 1.442 366 D HN 0.149 nan 8.370 nan 0.000 0.486 367 Y N 0.945 121.255 120.300 0.017 0.000 2.361 367 Y HA 0.269 4.805 4.550 -0.023 0.000 0.332 367 Y C 1.108 177.015 175.900 0.011 0.000 1.101 367 Y CA -0.850 57.256 58.100 0.010 0.000 1.137 367 Y CB 0.790 39.254 38.460 0.006 0.000 1.207 367 Y HN 0.277 nan 8.280 nan 0.000 0.463 368 N N 0.778 119.581 118.700 0.171 0.000 2.431 368 N HA 0.034 4.765 4.740 -0.015 0.000 0.289 368 N C 0.590 176.149 175.510 0.082 0.000 1.277 368 N CA -0.380 52.727 53.050 0.095 0.000 0.972 368 N CB 0.359 38.874 38.487 0.046 0.000 1.143 368 N HN 0.577 nan 8.380 nan 0.000 0.578 369 E N -0.708 119.518 120.200 0.045 0.000 2.274 369 E HA -0.090 4.250 4.350 -0.015 0.000 0.194 369 E C 0.175 176.782 176.600 0.011 0.000 0.996 369 E CA 0.740 57.156 56.400 0.028 0.000 0.840 369 E CB -0.629 29.082 29.700 0.019 0.000 0.772 369 E HN 0.553 nan 8.360 nan 0.000 0.491 370 N N 0.778 119.484 118.700 0.011 0.000 2.461 370 N HA 0.038 4.769 4.740 -0.015 0.000 0.188 370 N C 0.982 176.484 175.510 -0.013 0.000 1.134 370 N CA 0.951 53.999 53.050 -0.003 0.000 0.878 370 N CB 0.748 39.233 38.487 -0.003 0.000 0.972 370 N HN 0.418 nan 8.380 nan 0.000 0.456 371 G N -0.003 108.795 108.800 -0.004 0.000 2.136 371 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.242 371 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.242 371 G C 0.163 175.090 174.900 0.046 0.000 0.989 371 G CA 0.239 45.303 45.100 -0.060 0.000 0.682 371 G HN 0.606 nan 8.290 nan 0.000 0.522 372 A N 0.186 123.066 122.820 0.099 0.000 2.327 372 A HA 0.797 5.108 4.320 -0.015 0.000 0.283 372 A C 0.713 178.413 177.584 0.193 0.000 1.127 372 A CA -0.181 51.923 52.037 0.112 0.000 0.810 372 A CB 0.364 19.389 19.000 0.043 0.000 1.066 372 A HN 0.548 nan 8.150 nan 0.000 0.492 373 M N 2.571 122.275 119.600 0.174 0.000 2.219 373 M HA 0.332 4.803 4.480 -0.015 0.000 0.353 373 M C -0.057 176.253 176.300 0.018 0.000 1.304 373 M CA 0.634 55.978 55.300 0.073 0.000 1.115 373 M CB -0.034 32.582 32.600 0.027 0.000 1.664 373 M HN 0.670 nan 8.290 nan 0.000 0.459 374 I N -0.798 119.769 120.570 -0.005 0.000 3.042 374 I HA 0.686 4.847 4.170 -0.015 0.000 0.310 374 I C -0.062 176.094 176.117 0.065 0.000 1.117 374 I CA -0.989 60.326 61.300 0.024 0.000 1.003 374 I CB 2.274 40.289 38.000 0.025 0.000 1.228 374 I HN 0.620 nan 8.210 nan 0.000 0.443 375 T N 0.155 114.810 114.554 0.168 0.000 2.869 375 T HA 0.265 4.606 4.350 -0.015 0.000 0.295 375 T C -0.223 174.573 174.700 0.160 0.000 0.987 375 T CA -0.683 61.506 62.100 0.148 0.000 1.109 375 T CB 1.034 69.997 68.868 0.158 0.000 0.932 375 T HN 0.737 nan 8.240 nan 0.000 0.518 376 K N 3.536 123.968 120.400 0.052 0.000 2.284 376 K HA 0.364 4.675 4.320 -0.015 0.000 0.287 376 K C -0.734 175.849 176.600 -0.027 0.000 1.081 376 K CA -0.580 55.722 56.287 0.025 0.000 0.910 376 K CB 0.195 32.694 32.500 -0.003 0.000 1.088 376 K HN 0.628 nan 8.250 nan 0.000 0.478 377 L N 3.556 124.737 121.223 -0.069 0.000 2.309 377 L HA 0.489 4.819 4.340 -0.015 0.000 0.282 377 L C 0.769 177.581 176.870 -0.096 0.000 1.036 377 L CA -0.724 54.028 54.840 -0.146 0.000 0.806 377 L CB 1.748 43.604 42.059 -0.338 0.000 1.220 377 L HN 0.808 nan 8.230 nan 0.000 0.429 378 G N 1.069 109.822 108.800 -0.078 0.000 3.135 378 G HA2 0.639 4.590 3.960 -0.015 0.000 0.159 378 G HA3 0.639 4.590 3.960 -0.015 0.000 0.159 378 G C -0.624 174.244 174.900 -0.052 0.000 1.244 378 G CA -0.388 44.681 45.100 -0.052 0.000 0.965 378 G HN 0.707 nan 8.290 nan 0.000 0.599 379 A N -1.257 121.546 122.820 -0.028 0.000 2.546 379 A HA 0.487 4.798 4.320 -0.015 0.000 0.243 379 A C 1.488 179.071 177.584 -0.002 0.000 1.063 379 A CA 1.512 53.536 52.037 -0.021 0.000 0.757 379 A CB -0.620 18.384 19.000 0.007 0.000 0.991 379 A HN 2.524 nan 8.150 nan 0.000 0.503 380 G N 1.052 109.826 108.800 -0.043 0.000 2.213 380 G HA2 -0.178 3.773 3.960 -0.015 0.000 0.236 380 G HA3 -0.178 3.773 3.960 -0.015 0.000 0.236 380 G C 0.023 174.907 174.900 -0.027 0.000 0.991 380 G CA 0.284 45.379 45.100 -0.007 0.000 0.629 380 G HN 0.839 nan 8.290 nan 0.000 0.517 381 L N 1.283 122.462 121.223 -0.074 0.000 2.346 381 L HA 0.776 5.106 4.340 -0.015 0.000 0.274 381 L C 0.397 177.148 176.870 -0.199 0.000 1.007 381 L CA -0.192 54.575 54.840 -0.122 0.000 0.818 381 L CB 2.186 44.162 42.059 -0.138 0.000 1.284 381 L HN 0.519 nan 8.230 nan 0.000 0.424 382 S N 0.592 116.149 115.700 -0.239 0.000 2.656 382 S HA 0.658 5.119 4.470 -0.015 0.000 0.273 382 S C -1.179 173.228 174.600 -0.321 0.000 1.168 382 S CA -0.844 57.186 58.200 -0.284 0.000 0.817 382 S CB 1.531 64.661 63.200 -0.117 0.000 1.146 382 S HN 0.199 nan 8.310 nan 0.000 0.475 383 F N 2.359 122.307 119.950 -0.004 0.000 2.399 383 F HA 0.487 5.017 4.527 0.005 0.000 0.334 383 F C 0.947 176.746 175.800 -0.002 0.000 1.097 383 F CA -0.617 57.382 58.000 -0.002 0.000 1.076 383 F CB 0.966 39.965 39.000 -0.002 0.000 1.162 383 F HN 0.813 nan 8.300 nan 0.000 0.495 384 D N 0.574 121.099 120.400 0.208 0.000 2.440 384 D HA 0.057 4.687 4.640 -0.015 0.000 0.269 384 D C 0.616 176.973 176.300 0.096 0.000 1.249 384 D CA -0.283 53.786 54.000 0.115 0.000 1.055 384 D CB 0.316 41.161 40.800 0.076 0.000 1.104 384 D HN 0.252 nan 8.370 nan 0.000 0.561 385 N N -1.273 117.460 118.700 0.055 0.000 2.381 385 N HA -0.109 4.622 4.740 -0.015 0.000 0.182 385 N C 1.266 176.786 175.510 0.017 0.000 1.025 385 N CA 1.188 54.257 53.050 0.032 0.000 0.888 385 N CB -0.227 38.273 38.487 0.022 0.000 0.965 385 N HN 0.543 nan 8.380 nan 0.000 0.438 386 S N -1.566 114.148 115.700 0.023 0.000 2.577 386 S HA 0.318 4.779 4.470 -0.015 0.000 0.219 386 S C 1.200 175.798 174.600 -0.002 0.000 0.962 386 S CA 0.272 58.477 58.200 0.008 0.000 0.921 386 S CB 0.322 63.531 63.200 0.016 0.000 0.789 386 S HN 0.324 nan 8.310 nan 0.000 0.497 387 G N 0.516 109.320 108.800 0.006 0.000 2.132 387 G HA2 -0.024 3.927 3.960 -0.015 0.000 0.228 387 G HA3 -0.024 3.927 3.960 -0.015 0.000 0.228 387 G C 0.160 175.119 174.900 0.099 0.000 1.000 387 G CA -0.155 44.914 45.100 -0.051 0.000 0.693 387 G HN 1.212 nan 8.290 nan 0.000 0.515 388 A N -0.514 122.402 122.820 0.160 0.000 2.295 388 A HA 0.846 5.157 4.320 -0.015 0.000 0.318 388 A C 0.362 178.089 177.584 0.237 0.000 1.134 388 A CA -0.588 51.549 52.037 0.167 0.000 0.827 388 A CB 0.756 19.809 19.000 0.090 0.000 1.136 388 A HN 0.727 nan 8.150 nan 0.000 0.493 389 I N 1.008 121.675 120.570 0.162 0.000 2.395 389 I HA 0.429 4.590 4.170 -0.015 0.000 0.289 389 I C 0.601 176.724 176.117 0.009 0.000 1.023 389 I CA 0.223 61.550 61.300 0.045 0.000 1.350 389 I CB 1.606 39.604 38.000 -0.003 0.000 1.409 389 I HN 0.644 nan 8.210 nan 0.000 0.507 390 T N 5.413 119.949 114.554 -0.030 0.000 2.900 390 T HA 0.442 4.783 4.350 -0.015 0.000 0.303 390 T C 0.642 175.327 174.700 -0.025 0.000 1.142 390 T CA -0.729 61.365 62.100 -0.010 0.000 1.007 390 T CB 1.320 70.195 68.868 0.012 0.000 1.156 390 T HN 0.524 nan 8.240 nan 0.000 0.490 391 I N 0.924 121.496 120.570 0.002 0.000 3.684 391 I HA 0.436 4.597 4.170 -0.015 0.000 0.304 391 I C 1.166 177.294 176.117 0.020 0.000 1.278 391 I CA -0.451 60.864 61.300 0.024 0.000 1.272 391 I CB -0.691 37.343 38.000 0.056 0.000 1.029 391 I HN 0.558 nan 8.210 nan 0.000 0.458 458 Y N 1.277 121.567 120.300 -0.016 0.000 2.330 458 Y HA 0.547 5.088 4.550 -0.014 0.000 0.341 458 Y C 1.545 177.443 175.900 -0.003 0.000 1.278 458 Y CA -0.664 57.432 58.100 -0.007 0.000 1.453 458 Y CB 0.772 39.235 38.460 0.004 0.000 1.342 458 Y HN 0.611 nan 8.280 nan 0.000 0.590 459 I N 1.441 122.123 120.570 0.186 0.000 2.498 459 I HA 0.606 4.767 4.170 -0.015 0.000 0.301 459 I C -2.304 173.920 176.117 0.179 0.000 0.984 459 I CA -2.168 59.195 61.300 0.104 0.000 1.204 459 I CB 1.335 39.332 38.000 -0.006 0.000 1.362 459 I HN 0.395 nan 8.210 nan 0.000 0.471 460 P HA 0.267 nan 4.420 nan 0.000 0.279 460 P C -0.792 176.722 177.300 0.357 0.000 1.276 460 P CA -0.342 62.885 63.100 0.211 0.000 0.801 460 P CB 0.676 32.472 31.700 0.161 0.000 1.127 461 E N 0.016 120.319 120.200 0.171 0.000 2.415 461 E HA 0.323 4.664 4.350 -0.015 0.000 0.262 461 E C -0.196 176.310 176.600 -0.156 0.000 1.038 461 E CA -0.071 56.337 56.400 0.013 0.000 0.921 461 E CB 0.146 29.813 29.700 -0.055 0.000 0.950 461 E HN 0.531 nan 8.360 nan 0.000 0.438 462 A N 5.032 127.390 122.820 -0.769 0.000 2.313 462 A HA 0.445 4.756 4.320 -0.015 0.000 0.261 462 A C -2.145 175.044 177.584 -0.658 0.000 1.090 462 A CA -1.230 50.065 52.037 -1.236 0.000 0.807 462 A CB -0.333 17.628 19.000 -1.732 0.000 1.055 462 A HN 0.626 nan 8.150 nan 0.000 0.492 463 P HA 0.239 nan 4.420 nan 0.000 0.266 463 P C -0.923 176.229 177.300 -0.246 0.000 1.195 463 P CA 0.279 63.134 63.100 -0.408 0.000 0.768 463 P CB 0.294 31.747 31.700 -0.410 0.000 0.838 464 R N 2.011 122.441 120.500 -0.117 0.000 2.666 464 R HA 0.295 4.626 4.340 -0.015 0.000 0.275 464 R C -0.207 176.092 176.300 -0.002 0.000 1.266 464 R CA -0.200 55.868 56.100 -0.052 0.000 1.401 464 R CB -0.314 29.950 30.300 -0.060 0.000 1.145 464 R HN 0.372 nan 8.270 nan 0.000 0.581 465 D N 0.688 121.118 120.400 0.050 0.000 2.673 465 D HA 0.134 4.765 4.640 -0.015 0.000 0.278 465 D C 0.839 177.172 176.300 0.056 0.000 1.393 465 D CA -0.297 53.737 54.000 0.058 0.000 0.805 465 D CB 0.344 41.197 40.800 0.089 0.000 1.110 465 D HN 0.448 nan 8.370 nan 0.000 0.476 466 G N 0.466 109.291 108.800 0.041 0.000 2.155 466 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.257 466 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.257 466 G C -0.018 174.893 174.900 0.018 0.000 0.983 466 G CA 0.315 45.428 45.100 0.023 0.000 0.676 466 G HN 0.473 nan 8.290 nan 0.000 0.528 467 Q N -0.645 119.183 119.800 0.046 0.000 2.377 467 Q HA 0.694 5.025 4.340 -0.015 0.000 0.271 467 Q C -0.024 175.930 176.000 -0.077 0.000 1.077 467 Q CA -0.231 55.548 55.803 -0.041 0.000 0.820 467 Q CB 2.256 30.934 28.738 -0.100 0.000 1.347 467 Q HN 0.663 nan 8.270 nan 0.000 0.444 468 A N 1.803 124.515 122.820 -0.180 0.000 2.327 468 A HA 0.614 4.924 4.320 -0.015 0.000 0.283 468 A C -1.392 175.988 177.584 -0.341 0.000 1.127 468 A CA -0.062 51.897 52.037 -0.130 0.000 0.810 468 A CB 0.280 19.244 19.000 -0.061 0.000 1.066 468 A HN 0.590 nan 8.150 nan 0.000 0.492 469 Y N 0.208 120.514 120.300 0.009 0.000 2.499 469 Y HA 0.517 5.058 4.550 -0.015 0.000 0.347 469 Y C 0.437 176.472 175.900 0.225 0.000 0.987 469 Y CA -0.612 57.555 58.100 0.113 0.000 1.044 469 Y CB 2.303 40.782 38.460 0.032 0.000 1.245 469 Y HN 0.724 nan 8.280 nan 0.000 0.461 470 V N -0.168 120.027 119.914 0.468 0.000 3.181 470 V HA 0.779 4.889 4.120 -0.015 0.000 0.314 470 V C -1.050 175.297 176.094 0.421 0.000 1.173 470 V CA -1.317 61.206 62.300 0.373 0.000 1.052 470 V CB 2.041 33.916 31.823 0.087 0.000 1.123 470 V HN 0.674 nan 8.190 nan 0.000 0.454 471 R N 1.292 121.876 120.500 0.141 0.000 2.338 471 R HA 0.714 5.045 4.340 -0.015 0.000 0.317 471 R C -0.817 175.433 176.300 -0.084 0.000 0.968 471 R CA -0.380 55.648 56.100 -0.119 0.000 0.849 471 R CB 1.158 31.259 30.300 -0.332 0.000 1.128 471 R HN 0.988 nan 8.270 nan 0.000 0.448 472 K N 2.791 123.155 120.400 -0.060 0.000 2.553 472 K HA 0.232 4.543 4.320 -0.015 0.000 0.250 472 K C -1.211 175.376 176.600 -0.022 0.000 0.953 472 K CA -0.489 55.792 56.287 -0.010 0.000 0.800 472 K CB 1.091 33.656 32.500 0.109 0.000 1.243 472 K HN 0.661 nan 8.250 nan 0.000 0.435 473 D N 3.654 124.034 120.400 -0.033 0.000 2.704 473 D HA -0.196 4.435 4.640 -0.015 0.000 0.232 473 D C 0.467 176.732 176.300 -0.058 0.000 1.183 473 D CA 2.103 56.084 54.000 -0.033 0.000 0.647 473 D CB -0.934 39.865 40.800 -0.001 0.000 1.013 473 D HN 1.105 nan 8.370 nan 0.000 0.415 474 G N 0.080 108.814 108.800 -0.110 0.000 2.176 474 G HA2 -0.307 3.643 3.960 -0.015 0.000 0.252 474 G HA3 -0.307 3.643 3.960 -0.015 0.000 0.252 474 G C 0.032 174.833 174.900 -0.165 0.000 1.024 474 G CA 0.704 45.719 45.100 -0.141 0.000 0.755 474 G HN 0.533 nan 8.290 nan 0.000 0.507 475 E N -1.853 118.234 120.200 -0.188 0.000 2.390 475 E HA 0.392 4.733 4.350 -0.015 0.000 0.277 475 E C -0.931 175.584 176.600 -0.141 0.000 0.939 475 E CA -1.044 55.278 56.400 -0.131 0.000 0.769 475 E CB 1.394 31.097 29.700 0.005 0.000 1.251 475 E HN 0.228 nan 8.360 nan 0.000 0.450 476 W N 1.859 123.190 121.300 0.051 0.000 2.335 476 W HA 0.368 5.019 4.660 -0.015 0.000 0.306 476 W C -0.323 176.346 176.519 0.249 0.000 1.216 476 W CA -0.463 56.944 57.345 0.104 0.000 1.237 476 W CB 0.890 30.304 29.460 -0.076 0.000 1.243 476 W HN 0.079 nan 8.180 nan 0.000 0.493 477 V N 5.314 125.594 119.914 0.609 0.000 2.581 477 V HA 0.288 4.399 4.120 -0.015 0.000 0.303 477 V C 0.337 176.719 176.094 0.480 0.000 1.041 477 V CA -1.348 61.261 62.300 0.516 0.000 0.907 477 V CB 1.577 33.658 31.823 0.430 0.000 0.994 477 V HN 0.355 nan 8.190 nan 0.000 0.442 478 L N 3.300 124.633 121.223 0.183 0.000 2.540 478 L HA -0.020 4.310 4.340 -0.015 0.000 0.276 478 L C 1.445 178.320 176.870 0.008 0.000 1.212 478 L CA 0.013 54.704 54.840 -0.247 0.000 0.893 478 L CB 0.509 42.438 42.059 -0.216 0.000 1.138 478 L HN 0.670 nan 8.230 nan 0.000 0.491 479 L N 2.941 124.134 121.223 -0.050 0.000 2.042 479 L HA -0.211 4.119 4.340 -0.015 0.000 0.210 479 L C 2.455 179.402 176.870 0.129 0.000 1.076 479 L CA 1.844 56.765 54.840 0.135 0.000 0.749 479 L CB -0.361 41.719 42.059 0.036 0.000 0.893 479 L HN 0.766 nan 8.230 nan 0.000 0.432 480 S N -1.041 114.650 115.700 -0.015 0.000 2.408 480 S HA -0.339 4.122 4.470 -0.015 0.000 0.241 480 S C 1.838 176.396 174.600 -0.070 0.000 1.080 480 S CA 2.108 60.284 58.200 -0.039 0.000 1.109 480 S CB -1.016 62.137 63.200 -0.078 0.000 0.966 480 S HN 0.616 nan 8.310 nan 0.000 0.449 481 T N 0.559 115.007 114.554 -0.176 0.000 2.946 481 T HA -0.050 4.291 4.350 -0.015 0.000 0.271 481 T C 0.672 174.985 174.700 -0.644 0.000 1.104 481 T CA 1.043 62.866 62.100 -0.461 0.000 1.114 481 T CB -0.351 68.123 68.868 -0.658 0.000 0.867 481 T HN 0.480 nan 8.240 nan 0.000 0.513 482 F N -0.495 119.451 119.950 -0.007 0.000 2.706 482 F HA 0.455 4.972 4.527 -0.016 0.000 0.313 482 F C 0.568 176.366 175.800 -0.004 0.000 1.096 482 F CA -0.494 57.505 58.000 -0.001 0.000 1.219 482 F CB 0.230 39.234 39.000 0.006 0.000 1.051 482 F HN 0.001 nan 8.300 nan 0.000 0.568 483 L N 0.000 121.288 121.223 0.109 0.000 2.949 483 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 483 L CA 0.000 54.880 54.840 0.067 0.000 0.813 483 L CB 0.000 42.088 42.059 0.049 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502