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 1v1i_1_C DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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 0.000 176.207 176.094 0.188 0.000 1.182 319 V CA 0.000 62.372 62.300 0.121 0.000 1.235 319 V CB 0.000 31.910 31.823 0.144 0.000 1.184 320 S N 4.190 119.967 115.700 0.128 0.000 2.457 320 S HA 0.844 5.315 4.470 0.002 0.000 0.289 320 S C -0.515 174.131 174.600 0.078 0.000 1.163 320 S CA -0.495 57.778 58.200 0.122 0.000 1.078 320 S CB 0.372 63.614 63.200 0.070 0.000 0.987 320 S HN 0.794 nan 8.310 nan 0.000 0.482 321 I N 1.715 122.315 120.570 0.050 0.000 2.740 321 I HA 0.639 4.810 4.170 0.002 0.000 0.303 321 I C -0.635 175.453 176.117 -0.048 0.000 1.044 321 I CA -1.175 60.083 61.300 -0.070 0.000 1.064 321 I CB 1.907 39.743 38.000 -0.273 0.000 1.249 321 I HN 0.486 nan 8.210 nan 0.000 0.433 322 K N 4.355 124.725 120.400 -0.051 0.000 2.266 322 K HA 0.338 4.659 4.320 0.002 0.000 0.274 322 K C 0.142 176.714 176.600 -0.046 0.000 1.090 322 K CA -0.461 55.808 56.287 -0.030 0.000 0.925 322 K CB 0.955 33.445 32.500 -0.018 0.000 1.225 322 K HN 0.695 nan 8.250 nan 0.000 0.458 323 K N 0.839 121.216 120.400 -0.037 0.000 2.288 323 K HA -0.058 4.263 4.320 0.002 0.000 0.201 323 K C 1.253 177.839 176.600 -0.024 0.000 1.048 323 K CA 1.172 57.433 56.287 -0.044 0.000 0.956 323 K CB 0.270 32.758 32.500 -0.020 0.000 0.746 323 K HN 0.604 nan 8.250 nan 0.000 0.461 324 S N -0.325 115.367 115.700 -0.014 0.000 2.603 324 S HA 0.060 4.531 4.470 0.002 0.000 0.220 324 S C 0.926 175.520 174.600 -0.011 0.000 0.967 324 S CA -0.045 58.151 58.200 -0.008 0.000 0.920 324 S CB 0.350 63.548 63.200 -0.002 0.000 0.773 324 S HN -0.088 nan 8.310 nan 0.000 0.529 325 S N 0.941 116.631 115.700 -0.018 0.000 2.499 325 S HA 0.588 5.059 4.470 0.002 0.000 0.238 325 S C 0.988 175.575 174.600 -0.021 0.000 1.205 325 S CA -0.233 57.957 58.200 -0.017 0.000 1.203 325 S CB 0.313 63.504 63.200 -0.016 0.000 0.954 325 S HN 0.871 nan 8.310 nan 0.000 0.484 326 G N 1.337 110.125 108.800 -0.020 0.000 2.159 326 G HA2 -0.216 3.745 3.960 0.002 0.000 0.256 326 G HA3 -0.216 3.745 3.960 0.002 0.000 0.256 326 G C -0.131 174.758 174.900 -0.019 0.000 0.977 326 G CA -0.062 45.031 45.100 -0.013 0.000 0.652 326 G HN 0.503 nan 8.290 nan 0.000 0.531 327 L N -0.378 120.813 121.223 -0.054 0.000 2.333 327 L HA 0.800 5.141 4.340 0.002 0.000 0.269 327 L C -0.017 176.762 176.870 -0.152 0.000 1.010 327 L CA -1.216 53.564 54.840 -0.101 0.000 0.818 327 L CB 2.109 44.083 42.059 -0.142 0.000 1.306 327 L HN 0.135 nan 8.230 nan 0.000 0.430 328 N N 0.278 118.858 118.700 -0.201 0.000 2.708 328 N HA 0.486 5.227 4.740 0.002 0.000 0.257 328 N C -1.640 173.692 175.510 -0.296 0.000 1.373 328 N CA -0.574 52.347 53.050 -0.215 0.000 0.843 328 N CB 1.594 40.051 38.487 -0.050 0.000 1.503 328 N HN 0.190 nan 8.380 nan 0.000 0.504 329 F N 0.543 120.500 119.950 0.011 0.000 2.411 329 F HA 0.291 4.819 4.527 0.002 0.000 0.350 329 F C 0.374 176.176 175.800 0.003 0.000 1.114 329 F CA -0.430 57.572 58.000 0.003 0.000 1.135 329 F CB 0.902 39.904 39.000 0.002 0.000 1.120 329 F HN 0.203 nan 8.300 nan 0.000 0.495 330 D N 4.445 124.950 120.400 0.175 0.000 2.493 330 D HA 0.231 4.872 4.640 0.002 0.000 0.235 330 D C 0.458 176.814 176.300 0.093 0.000 1.117 330 D CA 0.324 54.382 54.000 0.095 0.000 0.930 330 D CB 0.015 40.840 40.800 0.041 0.000 1.010 330 D HN 0.438 nan 8.370 nan 0.000 0.514 331 N N 0.499 119.250 118.700 0.085 0.000 1.911 331 N HA -0.288 4.453 4.740 0.002 0.000 0.160 331 N C 1.324 176.856 175.510 0.037 0.000 0.585 331 N CA 2.630 55.708 53.050 0.047 0.000 1.293 331 N CB -1.085 37.416 38.487 0.023 0.000 1.355 331 N HN 0.482 nan 8.380 nan 0.000 0.425 332 T N -1.823 112.743 114.554 0.021 0.000 3.044 332 T HA 0.608 4.959 4.350 0.002 0.000 0.250 332 T C 0.676 175.447 174.700 0.119 0.000 1.081 332 T CA 0.636 62.727 62.100 -0.015 0.000 1.040 332 T CB 0.073 68.918 68.868 -0.039 0.000 0.962 332 T HN 0.722 nan 8.240 nan 0.000 0.506 333 A N 1.497 124.406 122.820 0.150 0.000 2.310 333 A HA 0.678 4.999 4.320 0.002 0.000 0.299 333 A C 0.073 177.775 177.584 0.196 0.000 1.147 333 A CA -0.836 51.288 52.037 0.145 0.000 0.818 333 A CB 0.047 19.081 19.000 0.057 0.000 1.096 333 A HN 0.527 nan 8.150 nan 0.000 0.495 334 I N 1.563 122.211 120.570 0.129 0.000 2.529 334 I HA 0.400 4.571 4.170 0.002 0.000 0.284 334 I C 0.724 176.806 176.117 -0.059 0.000 1.082 334 I CA 0.443 61.722 61.300 -0.034 0.000 1.406 334 I CB 1.152 39.114 38.000 -0.063 0.000 1.405 334 I HN 0.718 nan 8.210 nan 0.000 0.548 335 A N 6.942 129.702 122.820 -0.099 0.000 2.498 335 A HA 0.700 5.021 4.320 0.002 0.000 0.298 335 A C -0.579 176.979 177.584 -0.043 0.000 1.075 335 A CA -0.689 51.301 52.037 -0.079 0.000 0.714 335 A CB 1.037 19.998 19.000 -0.064 0.000 1.299 335 A HN 0.601 nan 8.150 nan 0.000 0.407 336 I N 1.748 122.329 120.570 0.018 0.000 2.618 336 I HA 0.014 4.185 4.170 0.002 0.000 0.284 336 I C 0.259 176.504 176.117 0.213 0.000 1.146 336 I CA -0.063 61.314 61.300 0.128 0.000 1.425 336 I CB 0.540 38.689 38.000 0.248 0.000 1.383 336 I HN 0.645 nan 8.210 nan 0.000 0.562 337 N N 6.146 124.915 118.700 0.114 0.000 2.558 337 N HA 0.351 5.092 4.740 0.002 0.000 0.233 337 N C -0.657 174.891 175.510 0.063 0.000 1.038 337 N CA -0.317 52.792 53.050 0.099 0.000 0.934 337 N CB 0.811 39.319 38.487 0.035 0.000 1.175 337 N HN 0.648 nan 8.380 nan 0.000 0.512 338 A N 2.052 124.900 122.820 0.045 0.000 2.289 338 A HA 0.679 5.000 4.320 0.002 0.000 0.298 338 A C 0.839 178.368 177.584 -0.092 0.000 1.208 338 A CA -0.235 51.733 52.037 -0.115 0.000 0.845 338 A CB 0.418 19.143 19.000 -0.458 0.000 1.125 338 A HN 0.653 nan 8.150 nan 0.000 0.517 339 G N 1.352 110.110 108.800 -0.070 0.000 3.019 339 G HA2 0.441 4.402 3.960 0.002 0.000 0.152 339 G HA3 0.441 4.402 3.960 0.002 0.000 0.152 339 G C -0.263 174.601 174.900 -0.061 0.000 1.320 339 G CA -0.814 44.255 45.100 -0.052 0.000 1.013 339 G HN 0.732 nan 8.290 nan 0.000 0.593 340 K N 0.045 120.420 120.400 -0.042 0.000 2.436 340 K HA 0.384 4.705 4.320 0.002 0.000 0.275 340 K C 1.021 177.595 176.600 -0.043 0.000 0.999 340 K CA 1.000 57.264 56.287 -0.039 0.000 0.980 340 K CB 0.694 33.178 32.500 -0.026 0.000 0.919 340 K HN 0.992 nan 8.250 nan 0.000 0.484 341 G N 1.615 110.390 108.800 -0.043 0.000 2.184 341 G HA2 -0.268 3.693 3.960 0.002 0.000 0.264 341 G HA3 -0.268 3.693 3.960 0.002 0.000 0.264 341 G C -0.121 174.752 174.900 -0.045 0.000 0.975 341 G CA 0.042 45.121 45.100 -0.036 0.000 0.642 341 G HN 0.423 nan 8.290 nan 0.000 0.536 342 L N -0.426 120.748 121.223 -0.082 0.000 2.350 342 L HA 0.876 5.217 4.340 0.002 0.000 0.260 342 L C -0.022 176.714 176.870 -0.223 0.000 1.015 342 L CA -0.817 53.945 54.840 -0.130 0.000 0.821 342 L CB 2.277 44.250 42.059 -0.143 0.000 1.370 342 L HN 0.536 nan 8.230 nan 0.000 0.416 343 E N 0.265 120.276 120.200 -0.316 0.000 2.422 343 E HA 0.450 4.801 4.350 0.002 0.000 0.280 343 E C -1.884 174.416 176.600 -0.500 0.000 1.091 343 E CA -0.860 55.288 56.400 -0.421 0.000 0.849 343 E CB 1.333 30.935 29.700 -0.163 0.000 1.353 343 E HN 0.177 nan 8.360 nan 0.000 0.449 344 F N 0.969 120.926 119.950 0.011 0.000 2.404 344 F HA 0.308 4.837 4.527 0.002 0.000 0.339 344 F C 0.381 176.185 175.800 0.007 0.000 1.105 344 F CA -0.858 57.146 58.000 0.005 0.000 1.087 344 F CB 1.090 40.092 39.000 0.002 0.000 1.143 344 F HN 0.390 nan 8.300 nan 0.000 0.491 345 D N 1.674 122.177 120.400 0.173 0.000 2.393 345 D HA 0.066 4.707 4.640 0.002 0.000 0.232 345 D C 0.998 177.350 176.300 0.086 0.000 1.192 345 D CA 0.043 54.097 54.000 0.090 0.000 0.882 345 D CB 0.768 41.596 40.800 0.047 0.000 1.038 345 D HN 0.664 nan 8.370 nan 0.000 0.499 346 T N 0.302 114.903 114.554 0.078 0.000 3.169 346 T HA 0.059 4.410 4.350 0.002 0.000 0.250 346 T C 0.733 175.456 174.700 0.037 0.000 1.111 346 T CA -0.050 62.085 62.100 0.058 0.000 1.010 346 T CB -0.380 68.524 68.868 0.060 0.000 0.984 346 T HN 0.247 nan 8.240 nan 0.000 0.537 347 N N 1.811 120.531 118.700 0.033 0.000 2.273 347 N HA 0.148 4.889 4.740 0.002 0.000 0.231 347 N C 0.368 175.887 175.510 0.014 0.000 1.134 347 N CA -0.171 52.894 53.050 0.023 0.000 0.856 347 N CB 0.694 39.196 38.487 0.025 0.000 1.068 347 N HN 0.541 nan 8.380 nan 0.000 0.510 348 T N -3.413 111.149 114.554 0.013 0.000 2.862 348 T HA 0.270 4.621 4.350 0.002 0.000 0.276 348 T C 1.404 176.106 174.700 0.004 0.000 0.974 348 T CA -0.661 61.441 62.100 0.005 0.000 0.966 348 T CB 1.371 70.240 68.868 0.002 0.000 1.072 348 T HN -0.094 nan 8.240 nan 0.000 0.538 349 S N 0.568 116.268 115.700 0.001 0.000 2.359 349 S HA -0.111 4.360 4.470 0.002 0.000 0.224 349 S C 1.806 176.406 174.600 -0.000 0.000 1.035 349 S CA 1.033 59.234 58.200 0.000 0.000 1.018 349 S CB -0.430 62.769 63.200 -0.002 0.000 0.876 349 S HN 0.773 nan 8.310 nan 0.000 0.448 350 E N 1.506 121.705 120.200 -0.002 0.000 2.418 350 E HA 0.106 4.457 4.350 0.002 0.000 0.197 350 E C 0.314 176.912 176.600 -0.003 0.000 1.026 350 E CA 0.092 56.490 56.400 -0.004 0.000 0.862 350 E CB -0.030 29.666 29.700 -0.006 0.000 0.799 350 E HN 0.368 nan 8.360 nan 0.000 0.518 351 S N 1.941 117.642 115.700 0.002 0.000 2.592 351 S HA 0.115 4.586 4.470 0.002 0.000 0.271 351 S C -1.472 173.130 174.600 0.004 0.000 1.326 351 S CA -0.993 57.210 58.200 0.005 0.000 1.024 351 S CB 0.920 64.130 63.200 0.016 0.000 0.921 351 S HN 0.096 nan 8.310 nan 0.000 0.527 352 P HA 0.129 nan 4.420 nan 0.000 0.249 352 P C 0.109 177.400 177.300 -0.014 0.000 1.229 352 P CA 0.317 63.418 63.100 0.001 0.000 0.788 352 P CB 0.216 31.919 31.700 0.005 0.000 1.072 353 D N 0.351 120.742 120.400 -0.016 0.000 2.162 353 D HA 0.055 4.696 4.640 0.002 0.000 0.203 353 D C 0.815 177.093 176.300 -0.038 0.000 0.967 353 D CA 0.966 54.951 54.000 -0.026 0.000 0.840 353 D CB 0.451 41.239 40.800 -0.019 0.000 0.972 353 D HN 0.296 nan 8.370 nan 0.000 0.482 354 I N 1.933 122.485 120.570 -0.030 0.000 2.420 354 I HA 0.190 4.361 4.170 0.002 0.000 0.282 354 I C -0.706 175.397 176.117 -0.022 0.000 1.019 354 I CA -0.639 60.640 61.300 -0.034 0.000 1.130 354 I CB 1.314 39.299 38.000 -0.024 0.000 1.262 354 I HN -0.304 nan 8.210 nan 0.000 0.454 355 N N 7.558 126.239 118.700 -0.032 0.000 2.372 355 N HA 0.479 5.220 4.740 0.002 0.000 0.285 355 N C -2.561 172.978 175.510 0.047 0.000 1.008 355 N CA -1.445 51.616 53.050 0.018 0.000 0.880 355 N CB 1.737 40.254 38.487 0.049 0.000 1.239 355 N HN 0.241 nan 8.380 nan 0.000 0.484 356 P HA 0.231 nan 4.420 nan 0.000 0.272 356 P C 0.158 177.572 177.300 0.190 0.000 1.230 356 P CA -0.433 62.717 63.100 0.083 0.000 0.788 356 P CB 1.203 32.924 31.700 0.036 0.000 0.949 357 I N 1.330 122.023 120.570 0.205 0.000 2.519 357 I HA 0.224 4.395 4.170 0.002 0.000 0.287 357 I C 0.361 176.510 176.117 0.054 0.000 1.047 357 I CA -0.324 61.096 61.300 0.201 0.000 1.381 357 I CB 0.346 38.467 38.000 0.201 0.000 1.417 357 I HN 0.441 nan 8.210 nan 0.000 0.540 358 K N 3.947 124.348 120.400 0.001 0.000 2.466 358 K HA 0.547 4.868 4.320 0.002 0.000 0.260 358 K C -0.773 175.829 176.600 0.004 0.000 1.011 358 K CA -0.854 55.429 56.287 -0.008 0.000 0.871 358 K CB 1.331 33.818 32.500 -0.020 0.000 1.404 358 K HN 0.567 nan 8.250 nan 0.000 0.450 359 T N -1.171 113.429 114.554 0.077 0.000 2.860 359 T HA 0.185 4.536 4.350 0.002 0.000 0.299 359 T C -0.234 174.528 174.700 0.104 0.000 1.045 359 T CA -0.644 61.509 62.100 0.087 0.000 1.071 359 T CB 0.785 69.733 68.868 0.134 0.000 0.985 359 T HN 0.625 nan 8.240 nan 0.000 0.537 360 K N 1.796 122.215 120.400 0.032 0.000 2.293 360 K HA 0.581 4.902 4.320 0.002 0.000 0.267 360 K C -0.600 175.995 176.600 -0.008 0.000 1.010 360 K CA -0.979 55.316 56.287 0.013 0.000 0.875 360 K CB 0.369 32.852 32.500 -0.029 0.000 1.106 360 K HN 0.769 nan 8.250 nan 0.000 0.450 361 I N 0.412 120.969 120.570 -0.022 0.000 2.689 361 I HA 0.826 4.997 4.170 0.002 0.000 0.299 361 I C -0.190 175.886 176.117 -0.069 0.000 1.059 361 I CA -0.749 60.500 61.300 -0.084 0.000 1.055 361 I CB 2.420 40.285 38.000 -0.225 0.000 1.243 361 I HN 0.636 nan 8.210 nan 0.000 0.425 362 G N 2.329 111.088 108.800 -0.068 0.000 3.085 362 G HA2 0.487 4.448 3.960 0.002 0.000 0.264 362 G HA3 0.487 4.448 3.960 0.002 0.000 0.264 362 G C -1.056 173.812 174.900 -0.054 0.000 1.206 362 G CA -0.803 44.267 45.100 -0.050 0.000 0.809 362 G HN 0.732 nan 8.290 nan 0.000 0.592 363 S N -0.282 115.395 115.700 -0.038 0.000 2.558 363 S HA 0.363 4.834 4.470 0.002 0.000 0.293 363 S C 1.424 176.000 174.600 -0.039 0.000 1.292 363 S CA 1.065 59.244 58.200 -0.036 0.000 1.063 363 S CB 0.698 63.882 63.200 -0.027 0.000 0.831 363 S HN 2.292 nan 8.310 nan 0.000 0.499 364 G N 1.772 110.548 108.800 -0.040 0.000 2.199 364 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 364 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 364 G C -0.029 174.847 174.900 -0.040 0.000 0.982 364 G CA 0.087 45.165 45.100 -0.036 0.000 0.632 364 G HN 0.674 nan 8.290 nan 0.000 0.529 365 I N 0.311 120.841 120.570 -0.067 0.000 2.689 365 I HA 0.677 4.848 4.170 0.002 0.000 0.299 365 I C -0.645 175.375 176.117 -0.163 0.000 1.059 365 I CA -0.943 60.296 61.300 -0.101 0.000 1.055 365 I CB 2.170 40.095 38.000 -0.126 0.000 1.243 365 I HN 0.047 nan 8.210 nan 0.000 0.425 366 D N 2.236 122.522 120.400 -0.190 0.000 2.610 366 D HA 0.452 5.093 4.640 0.002 0.000 0.271 366 D C -1.668 174.437 176.300 -0.325 0.000 1.174 366 D CA -0.314 53.550 54.000 -0.226 0.000 0.949 366 D CB 1.867 42.632 40.800 -0.057 0.000 1.430 366 D HN 0.159 nan 8.370 nan 0.000 0.467 367 Y N 0.707 121.021 120.300 0.022 0.000 2.420 367 Y HA 0.331 4.882 4.550 0.003 0.000 0.334 367 Y C 0.956 176.867 175.900 0.018 0.000 1.094 367 Y CA -0.890 57.219 58.100 0.016 0.000 1.126 367 Y CB 1.023 39.489 38.460 0.009 0.000 1.217 367 Y HN 0.294 nan 8.280 nan 0.000 0.462 368 N N 0.200 119.006 118.700 0.177 0.000 2.418 368 N HA 0.088 4.829 4.740 0.002 0.000 0.283 368 N C 0.513 176.076 175.510 0.089 0.000 1.267 368 N CA -0.364 52.748 53.050 0.103 0.000 0.975 368 N CB 0.439 38.958 38.487 0.054 0.000 1.167 368 N HN 0.556 nan 8.380 nan 0.000 0.581 369 E N -0.882 119.349 120.200 0.052 0.000 2.153 369 E HA -0.191 4.160 4.350 0.002 0.000 0.194 369 E C 0.484 177.093 176.600 0.015 0.000 0.988 369 E CA 0.965 57.384 56.400 0.031 0.000 0.811 369 E CB -0.357 29.355 29.700 0.021 0.000 0.746 369 E HN 0.610 nan 8.360 nan 0.000 0.466 370 N N 0.044 118.753 118.700 0.015 0.000 2.515 370 N HA -0.048 4.693 4.740 0.002 0.000 0.191 370 N C 0.759 176.266 175.510 -0.006 0.000 1.182 370 N CA 0.848 53.899 53.050 0.002 0.000 0.879 370 N CB 0.090 38.578 38.487 0.002 0.000 0.984 370 N HN 0.237 nan 8.380 nan 0.000 0.453 371 G N -1.173 107.624 108.800 -0.005 0.000 2.153 371 G HA2 -0.247 3.714 3.960 0.002 0.000 0.252 371 G HA3 -0.247 3.714 3.960 0.002 0.000 0.252 371 G C 0.180 175.102 174.900 0.037 0.000 0.994 371 G CA 0.455 45.520 45.100 -0.059 0.000 0.698 371 G HN 0.662 nan 8.290 nan 0.000 0.521 372 A N -0.251 122.627 122.820 0.097 0.000 2.316 372 A HA 0.815 5.136 4.320 0.002 0.000 0.284 372 A C 0.597 178.308 177.584 0.213 0.000 1.115 372 A CA -0.157 51.952 52.037 0.121 0.000 0.812 372 A CB 0.509 19.536 19.000 0.046 0.000 1.064 372 A HN 0.508 nan 8.150 nan 0.000 0.489 373 M N 1.941 121.641 119.600 0.168 0.000 2.211 373 M HA 0.424 4.905 4.480 0.002 0.000 0.356 373 M C -0.257 176.053 176.300 0.017 0.000 1.216 373 M CA 0.202 55.543 55.300 0.068 0.000 1.134 373 M CB 0.485 33.100 32.600 0.025 0.000 1.564 373 M HN 0.676 nan 8.290 nan 0.000 0.463 374 I N -0.895 119.674 120.570 -0.002 0.000 3.042 374 I HA 0.644 4.815 4.170 0.002 0.000 0.310 374 I C -0.091 176.072 176.117 0.078 0.000 1.117 374 I CA -0.989 60.333 61.300 0.037 0.000 1.003 374 I CB 2.198 40.231 38.000 0.056 0.000 1.228 374 I HN 0.604 nan 8.210 nan 0.000 0.443 375 T N 0.322 114.989 114.554 0.188 0.000 2.901 375 T HA 0.221 4.572 4.350 0.002 0.000 0.301 375 T C -0.175 174.612 174.700 0.144 0.000 1.012 375 T CA -0.617 61.574 62.100 0.152 0.000 1.135 375 T CB 0.842 69.809 68.868 0.164 0.000 0.936 375 T HN 0.724 nan 8.240 nan 0.000 0.539 376 K N 3.461 123.880 120.400 0.031 0.000 2.284 376 K HA 0.373 4.694 4.320 0.002 0.000 0.287 376 K C -0.744 175.822 176.600 -0.057 0.000 1.081 376 K CA -0.547 55.738 56.287 -0.004 0.000 0.910 376 K CB 0.118 32.604 32.500 -0.024 0.000 1.088 376 K HN 0.617 nan 8.250 nan 0.000 0.478 377 L N 3.434 124.593 121.223 -0.106 0.000 2.317 377 L HA 0.522 4.863 4.340 0.002 0.000 0.281 377 L C 0.722 177.523 176.870 -0.115 0.000 1.024 377 L CA -0.799 53.938 54.840 -0.172 0.000 0.810 377 L CB 1.796 43.636 42.059 -0.366 0.000 1.240 377 L HN 0.778 nan 8.230 nan 0.000 0.427 378 G N 1.042 109.785 108.800 -0.096 0.000 3.122 378 G HA2 0.628 4.589 3.960 0.002 0.000 0.180 378 G HA3 0.628 4.589 3.960 0.002 0.000 0.180 378 G C -0.643 174.215 174.900 -0.069 0.000 1.279 378 G CA -0.449 44.610 45.100 -0.068 0.000 0.987 378 G HN 0.696 nan 8.290 nan 0.000 0.589 379 A N -1.102 121.688 122.820 -0.050 0.000 2.545 379 A HA 0.494 4.815 4.320 0.002 0.000 0.253 379 A C 1.433 178.989 177.584 -0.048 0.000 1.074 379 A CA 1.435 53.446 52.037 -0.043 0.000 0.760 379 A CB -0.790 18.192 19.000 -0.031 0.000 1.005 379 A HN 2.496 nan 8.150 nan 0.000 0.506 380 G N 1.189 109.959 108.800 -0.050 0.000 2.213 380 G HA2 -0.148 3.813 3.960 0.002 0.000 0.226 380 G HA3 -0.148 3.813 3.960 0.002 0.000 0.226 380 G C -0.157 174.705 174.900 -0.063 0.000 0.992 380 G CA 0.279 45.350 45.100 -0.048 0.000 0.632 380 G HN 0.842 nan 8.290 nan 0.000 0.511 381 L N 1.440 122.609 121.223 -0.091 0.000 2.330 381 L HA 0.880 5.221 4.340 0.002 0.000 0.271 381 L C 0.512 177.275 176.870 -0.178 0.000 1.013 381 L CA 0.015 54.778 54.840 -0.128 0.000 0.816 381 L CB 2.201 44.171 42.059 -0.148 0.000 1.287 381 L HN 0.659 nan 8.230 nan 0.000 0.435 382 S N -0.295 115.280 115.700 -0.209 0.000 2.656 382 S HA 0.686 5.157 4.470 0.002 0.000 0.273 382 S C -1.066 173.356 174.600 -0.297 0.000 1.168 382 S CA -0.862 57.182 58.200 -0.260 0.000 0.817 382 S CB 0.771 63.911 63.200 -0.101 0.000 1.146 382 S HN 0.121 nan 8.310 nan 0.000 0.475 383 F N 2.844 122.792 119.950 -0.003 0.000 2.456 383 F HA 0.361 4.891 4.527 0.004 0.000 0.358 383 F C 1.152 176.951 175.800 -0.002 0.000 1.095 383 F CA -0.559 57.439 58.000 -0.003 0.000 1.216 383 F CB 0.367 39.365 39.000 -0.002 0.000 1.125 383 F HN 0.755 nan 8.300 nan 0.000 0.549 384 D N 1.260 121.771 120.400 0.185 0.000 2.414 384 D HA -0.015 4.626 4.640 0.002 0.000 0.259 384 D C 0.830 177.190 176.300 0.099 0.000 1.269 384 D CA -0.449 53.613 54.000 0.104 0.000 1.028 384 D CB 0.189 41.031 40.800 0.069 0.000 1.093 384 D HN 0.431 nan 8.370 nan 0.000 0.545 385 N N -1.417 117.318 118.700 0.059 0.000 2.515 385 N HA -0.110 4.631 4.740 0.002 0.000 0.191 385 N C 0.099 175.623 175.510 0.024 0.000 1.182 385 N CA 0.325 53.398 53.050 0.039 0.000 0.879 385 N CB -0.354 38.149 38.487 0.027 0.000 0.984 385 N HN 0.343 nan 8.380 nan 0.000 0.453 386 S N -2.618 113.099 115.700 0.029 0.000 2.843 386 S HA 0.468 4.939 4.470 0.002 0.000 0.249 386 S C 0.933 175.534 174.600 0.001 0.000 1.047 386 S CA -0.087 58.118 58.200 0.009 0.000 1.042 386 S CB -0.413 62.793 63.200 0.010 0.000 0.936 386 S HN 0.431 nan 8.310 nan 0.000 0.531 387 G N 0.478 109.278 108.800 -0.000 0.000 2.147 387 G HA2 -0.032 3.929 3.960 0.002 0.000 0.244 387 G HA3 -0.032 3.929 3.960 0.002 0.000 0.244 387 G C 0.258 175.191 174.900 0.056 0.000 1.005 387 G CA -0.038 45.020 45.100 -0.069 0.000 0.713 387 G HN 1.451 nan 8.290 nan 0.000 0.515 388 A N -0.441 122.469 122.820 0.149 0.000 2.320 388 A HA 0.839 5.160 4.320 0.002 0.000 0.334 388 A C 0.455 178.181 177.584 0.237 0.000 1.147 388 A CA -0.754 51.385 52.037 0.171 0.000 0.820 388 A CB 0.865 19.916 19.000 0.086 0.000 1.218 388 A HN 0.723 nan 8.150 nan 0.000 0.482 389 I N 1.230 121.901 120.570 0.168 0.000 2.529 389 I HA 0.335 4.506 4.170 0.002 0.000 0.284 389 I C 0.740 176.861 176.117 0.006 0.000 1.082 389 I CA 0.356 61.675 61.300 0.033 0.000 1.406 389 I CB 1.109 39.103 38.000 -0.010 0.000 1.405 389 I HN 0.643 nan 8.210 nan 0.000 0.548 390 T N 5.815 120.348 114.554 -0.034 0.000 2.864 390 T HA 0.524 4.875 4.350 0.002 0.000 0.299 390 T C -0.020 174.655 174.700 -0.042 0.000 1.166 390 T CA -0.644 61.443 62.100 -0.021 0.000 1.007 390 T CB 1.169 70.039 68.868 0.003 0.000 1.219 390 T HN 0.233 nan 8.240 nan 0.000 0.506 460 P HA 0.300 nan 4.420 nan 0.000 0.276 460 P C -0.614 176.877 177.300 0.319 0.000 1.244 460 P CA -0.340 62.877 63.100 0.194 0.000 0.801 460 P CB 0.848 32.641 31.700 0.154 0.000 1.006 461 E N 0.845 121.115 120.200 0.117 0.000 2.481 461 E HA 0.260 4.611 4.350 0.002 0.000 0.263 461 E C -0.075 176.353 176.600 -0.288 0.000 0.992 461 E CA 0.045 56.413 56.400 -0.052 0.000 0.938 461 E CB 0.162 29.807 29.700 -0.092 0.000 0.933 461 E HN 0.552 nan 8.360 nan 0.000 0.453 462 A N 5.484 127.745 122.820 -0.931 0.000 2.429 462 A HA 0.318 4.639 4.320 0.002 0.000 0.242 462 A C -2.046 175.075 177.584 -0.771 0.000 1.088 462 A CA -0.918 50.236 52.037 -1.471 0.000 0.784 462 A CB -0.544 17.371 19.000 -1.808 0.000 1.038 462 A HN 0.624 nan 8.150 nan 0.000 0.501 463 P HA 0.170 nan 4.420 nan 0.000 0.269 463 P C -0.669 176.426 177.300 -0.341 0.000 1.209 463 P CA 0.179 62.964 63.100 -0.526 0.000 0.776 463 P CB 0.362 31.704 31.700 -0.597 0.000 0.876 464 R N 2.616 123.011 120.500 -0.175 0.000 2.522 464 R HA 0.190 4.531 4.340 0.002 0.000 0.290 464 R C -0.457 175.824 176.300 -0.032 0.000 1.216 464 R CA -0.106 55.937 56.100 -0.096 0.000 1.250 464 R CB -0.016 30.234 30.300 -0.083 0.000 1.143 464 R HN 0.521 nan 8.270 nan 0.000 0.553 465 D N 0.264 120.675 120.400 0.018 0.000 2.651 465 D HA 0.093 4.734 4.640 0.002 0.000 0.280 465 D C 0.960 177.294 176.300 0.056 0.000 1.496 465 D CA -0.072 53.959 54.000 0.051 0.000 0.792 465 D CB 0.575 41.431 40.800 0.094 0.000 1.144 465 D HN 0.449 nan 8.370 nan 0.000 0.470 466 G N 0.363 109.187 108.800 0.040 0.000 2.168 466 G HA2 -0.299 3.662 3.960 0.002 0.000 0.263 466 G HA3 -0.299 3.662 3.960 0.002 0.000 0.263 466 G C -0.016 174.904 174.900 0.034 0.000 0.977 466 G CA 0.503 45.620 45.100 0.028 0.000 0.659 466 G HN 0.486 nan 8.290 nan 0.000 0.533 467 Q N -0.277 119.565 119.800 0.071 0.000 2.348 467 Q HA 0.724 5.065 4.340 0.002 0.000 0.271 467 Q C 0.043 176.082 176.000 0.064 0.000 1.067 467 Q CA -0.256 55.566 55.803 0.031 0.000 0.839 467 Q CB 2.117 30.833 28.738 -0.037 0.000 1.354 467 Q HN 0.745 nan 8.270 nan 0.000 0.447 468 A N 1.740 124.547 122.820 -0.023 0.000 2.363 468 A HA 0.544 4.865 4.320 0.002 0.000 0.270 468 A C -1.286 176.259 177.584 -0.065 0.000 1.121 468 A CA 0.009 52.052 52.037 0.010 0.000 0.800 468 A CB 0.166 19.168 19.000 0.004 0.000 1.052 468 A HN 0.605 nan 8.150 nan 0.000 0.493 469 Y N 0.463 120.774 120.300 0.019 0.000 2.477 469 Y HA 0.526 5.078 4.550 0.003 0.000 0.347 469 Y C 0.011 176.082 175.900 0.285 0.000 0.981 469 Y CA -0.510 57.662 58.100 0.120 0.000 1.033 469 Y CB 2.542 40.999 38.460 -0.004 0.000 1.245 469 Y HN 0.533 nan 8.280 nan 0.000 0.455 470 V N 1.825 122.096 119.914 0.596 0.000 3.113 470 V HA 0.615 4.736 4.120 0.002 0.000 0.316 470 V C -0.841 175.483 176.094 0.384 0.000 1.125 470 V CA -1.278 61.319 62.300 0.495 0.000 1.026 470 V CB 2.008 33.909 31.823 0.130 0.000 1.080 470 V HN 0.494 nan 8.190 nan 0.000 0.444 471 R N 2.617 123.102 120.500 -0.025 0.000 2.265 471 R HA 0.611 4.952 4.340 0.002 0.000 0.319 471 R C -0.722 175.447 176.300 -0.218 0.000 1.006 471 R CA -0.363 55.484 56.100 -0.421 0.000 0.880 471 R CB 0.526 30.469 30.300 -0.595 0.000 1.077 471 R HN 0.823 nan 8.270 nan 0.000 0.454 472 K N 3.278 123.582 120.400 -0.160 0.000 2.571 472 K HA 0.183 4.504 4.320 0.002 0.000 0.252 472 K C -1.212 175.358 176.600 -0.050 0.000 0.956 472 K CA -0.399 55.849 56.287 -0.065 0.000 0.822 472 K CB 1.029 33.563 32.500 0.056 0.000 1.286 472 K HN 0.582 nan 8.250 nan 0.000 0.439 473 D N 3.051 123.418 120.400 -0.056 0.000 2.811 473 D HA -0.195 4.446 4.640 0.002 0.000 0.231 473 D C 0.621 176.881 176.300 -0.067 0.000 1.157 473 D CA 2.171 56.144 54.000 -0.045 0.000 0.716 473 D CB -1.130 39.666 40.800 -0.006 0.000 1.077 473 D HN 1.147 nan 8.370 nan 0.000 0.428 474 G N -0.380 108.345 108.800 -0.125 0.000 2.147 474 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 474 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 474 G C 0.038 174.851 174.900 -0.146 0.000 1.005 474 G CA 0.654 45.668 45.100 -0.142 0.000 0.713 474 G HN 0.509 nan 8.290 nan 0.000 0.515 475 E N -1.852 118.254 120.200 -0.157 0.000 2.369 475 E HA 0.568 4.919 4.350 0.002 0.000 0.270 475 E C -0.950 175.577 176.600 -0.120 0.000 0.909 475 E CA -1.095 55.258 56.400 -0.077 0.000 0.775 475 E CB 1.411 31.132 29.700 0.035 0.000 1.270 475 E HN 0.252 nan 8.360 nan 0.000 0.445 476 W N 1.974 123.322 121.300 0.080 0.000 2.291 476 W HA 0.434 5.090 4.660 -0.007 0.000 0.312 476 W C -0.977 175.742 176.519 0.333 0.000 1.061 476 W CA -0.537 56.891 57.345 0.138 0.000 1.296 476 W CB 1.102 30.535 29.460 -0.046 0.000 1.223 476 W HN 0.111 nan 8.180 nan 0.000 0.421 477 V N 5.975 126.293 119.914 0.673 0.000 2.444 477 V HA 0.239 4.360 4.120 0.002 0.000 0.294 477 V C 0.413 176.756 176.094 0.415 0.000 1.022 477 V CA -1.297 61.313 62.300 0.515 0.000 0.850 477 V CB 1.096 33.182 31.823 0.440 0.000 0.992 477 V HN 0.379 nan 8.190 nan 0.000 0.426 478 L N 3.673 124.899 121.223 0.006 0.000 2.667 478 L HA -0.139 4.202 4.340 0.002 0.000 0.296 478 L C 1.628 178.502 176.870 0.006 0.000 1.252 478 L CA 0.198 54.800 54.840 -0.397 0.000 0.891 478 L CB 0.277 42.118 42.059 -0.363 0.000 1.141 478 L HN 0.714 nan 8.230 nan 0.000 0.501 479 L N 2.894 124.112 121.223 -0.009 0.000 1.994 479 L HA -0.193 4.148 4.340 0.002 0.000 0.208 479 L C 2.435 179.394 176.870 0.148 0.000 1.071 479 L CA 2.128 57.065 54.840 0.163 0.000 0.745 479 L CB -0.394 41.705 42.059 0.066 0.000 0.892 479 L HN 0.739 nan 8.230 nan 0.000 0.431 480 S N -0.739 114.965 115.700 0.006 0.000 2.400 480 S HA -0.288 4.183 4.470 0.002 0.000 0.234 480 S C 1.792 176.364 174.600 -0.047 0.000 1.049 480 S CA 1.926 60.114 58.200 -0.021 0.000 1.039 480 S CB -0.893 62.270 63.200 -0.061 0.000 0.856 480 S HN 0.668 nan 8.310 nan 0.000 0.465 481 T N 0.889 115.369 114.554 -0.124 0.000 2.849 481 T HA -0.040 4.311 4.350 0.002 0.000 0.270 481 T C 1.078 175.526 174.700 -0.420 0.000 1.066 481 T CA 1.118 63.033 62.100 -0.309 0.000 1.130 481 T CB -0.325 68.258 68.868 -0.475 0.000 0.864 481 T HN 0.448 nan 8.240 nan 0.000 0.481 482 F N 0.100 120.042 119.950 -0.014 0.000 2.714 482 F HA 0.385 4.913 4.527 0.003 0.000 0.294 482 F C 0.900 176.696 175.800 -0.006 0.000 1.120 482 F CA -0.303 57.694 58.000 -0.005 0.000 1.398 482 F CB -0.176 38.826 39.000 0.003 0.000 1.120 482 F HN 0.036 nan 8.300 nan 0.000 0.589 483 L N 0.000 121.298 121.223 0.125 0.000 2.949 483 L HA 0.000 4.341 4.340 0.002 0.000 0.249 483 L CA 0.000 54.882 54.840 0.070 0.000 0.813 483 L CB 0.000 42.090 42.059 0.053 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502