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 2awu_1_A DATA FIRST_RESID 316 DATA SEQUENCE KIMEIKLIKG PKGLGFSIAG GVGNQHIPGD NSIYVTKIIE GGAAHKDGKL DATA SEQUENCE QIGDKLLAVN SVGLEEVTHE EAVTALKNTS DFVYLKVAKP TSMYI 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 316 K HA 0.000 nan 4.320 nan 0.000 0.191 316 K C 0.000 176.600 176.600 0.001 0.000 0.988 316 K CA 0.000 56.291 56.287 0.007 0.000 0.838 316 K CB 0.000 32.504 32.500 0.007 0.000 1.064 317 I N 2.980 123.549 120.570 -0.002 0.000 2.371 317 I HA 0.656 4.826 4.170 0.000 0.000 0.290 317 I C 0.470 176.583 176.117 -0.007 0.000 1.028 317 I CA -0.451 60.845 61.300 -0.008 0.000 1.345 317 I CB 1.307 39.302 38.000 -0.009 0.000 1.407 317 I HN 0.843 nan 8.210 nan 0.000 0.501 318 M N 3.855 123.450 119.600 -0.009 0.000 2.518 318 M HA 0.643 5.123 4.480 0.000 0.000 0.300 318 M C -0.877 175.424 176.300 0.003 0.000 1.175 318 M CA -0.710 54.588 55.300 -0.004 0.000 0.890 318 M CB 2.069 34.665 32.600 -0.006 0.000 1.710 318 M HN 0.421 nan 8.290 nan 0.000 0.453 319 E N 2.445 122.657 120.200 0.020 0.000 2.174 319 E HA 0.579 4.929 4.350 0.000 0.000 0.282 319 E C -1.650 174.983 176.600 0.056 0.000 0.992 319 E CA -0.577 55.854 56.400 0.052 0.000 0.803 319 E CB 1.204 30.950 29.700 0.076 0.000 1.090 319 E HN 0.751 nan 8.360 nan 0.000 0.396 320 I N 4.535 125.137 120.570 0.053 0.000 2.406 320 I HA 0.268 4.438 4.170 0.000 0.000 0.290 320 I C -0.227 175.901 176.117 0.018 0.000 0.999 320 I CA -0.788 60.525 61.300 0.022 0.000 1.124 320 I CB 1.653 39.646 38.000 -0.013 0.000 1.289 320 I HN 0.309 nan 8.210 nan 0.000 0.441 321 K N 7.361 127.748 120.400 -0.021 0.000 2.234 321 K HA 0.644 4.964 4.320 0.000 0.000 0.277 321 K C -1.119 175.437 176.600 -0.075 0.000 1.038 321 K CA -0.382 55.838 56.287 -0.112 0.000 0.888 321 K CB 1.305 33.714 32.500 -0.151 0.000 1.091 321 K HN 0.461 nan 8.250 nan 0.000 0.467 322 L N 4.737 125.919 121.223 -0.067 0.000 2.408 322 L HA 0.514 4.854 4.340 0.000 0.000 0.268 322 L C -0.427 176.463 176.870 0.035 0.000 0.986 322 L CA -1.008 53.834 54.840 0.003 0.000 0.820 322 L CB 1.940 44.031 42.059 0.053 0.000 1.303 322 L HN 0.491 nan 8.230 nan 0.000 0.411 323 I N 2.933 123.542 120.570 0.065 0.000 2.325 323 I HA 0.160 4.330 4.170 0.000 0.000 0.291 323 I C 0.574 176.722 176.117 0.053 0.000 1.019 323 I CA -0.394 60.972 61.300 0.109 0.000 1.302 323 I CB 1.080 39.160 38.000 0.135 0.000 1.401 323 I HN 0.485 nan 8.210 nan 0.000 0.485 324 K N 5.476 125.888 120.400 0.020 0.000 2.402 324 K HA 0.099 4.419 4.320 0.000 0.000 0.279 324 K C 0.414 177.004 176.600 -0.017 0.000 1.082 324 K CA -0.095 56.185 56.287 -0.013 0.000 1.080 324 K CB 0.275 32.746 32.500 -0.047 0.000 0.899 324 K HN 0.852 nan 8.250 nan 0.000 0.469 325 G N 4.535 113.332 108.800 -0.005 0.000 2.634 325 G HA2 0.092 4.053 3.960 0.000 0.000 0.255 325 G HA3 0.092 4.053 3.960 0.000 0.000 0.255 325 G C -1.614 173.272 174.900 -0.023 0.000 1.205 325 G CA -1.255 43.840 45.100 -0.007 0.000 0.884 325 G HN 0.461 nan 8.290 nan 0.000 0.549 326 P HA -0.081 nan 4.420 nan 0.000 0.218 326 P C 1.343 178.624 177.300 -0.032 0.000 1.146 326 P CA 1.264 64.348 63.100 -0.027 0.000 0.813 326 P CB 0.289 31.977 31.700 -0.019 0.000 0.778 327 K N -1.048 119.334 120.400 -0.030 0.000 2.397 327 K HA 0.293 4.613 4.320 0.000 0.000 0.202 327 K C 0.712 177.277 176.600 -0.059 0.000 1.022 327 K CA 0.346 56.610 56.287 -0.039 0.000 1.141 327 K CB 0.006 32.488 32.500 -0.030 0.000 0.857 327 K HN 0.148 nan 8.250 nan 0.000 0.514 328 G N 0.511 109.275 108.800 -0.060 0.000 2.512 328 G HA2 -0.264 3.696 3.960 0.000 0.000 0.210 328 G HA3 -0.264 3.696 3.960 0.000 0.000 0.210 328 G C 0.228 175.085 174.900 -0.072 0.000 1.295 328 G CA -0.430 44.618 45.100 -0.086 0.000 0.934 328 G HN 0.102 nan 8.290 nan 0.000 0.554 329 L N 1.516 122.665 121.223 -0.124 0.000 2.395 329 L HA 0.346 4.687 4.340 0.000 0.000 0.218 329 L C 2.203 179.103 176.870 0.050 0.000 1.130 329 L CA 1.291 56.107 54.840 -0.040 0.000 0.826 329 L CB -0.449 41.584 42.059 -0.044 0.000 0.941 329 L HN 2.230 nan 8.230 nan 0.000 0.451 330 G N 0.818 109.586 108.800 -0.054 0.000 2.164 330 G HA2 -0.271 3.690 3.960 0.000 0.000 0.212 330 G HA3 -0.271 3.690 3.960 0.000 0.000 0.212 330 G C -0.186 174.815 174.900 0.169 0.000 1.031 330 G CA 0.095 45.228 45.100 0.055 0.000 0.730 330 G HN 0.349 nan 8.290 nan 0.000 0.501 331 F N -1.528 118.424 119.950 0.002 0.000 2.693 331 F HA 0.838 5.363 4.527 -0.003 0.000 0.309 331 F C -0.363 175.433 175.800 -0.007 0.000 1.129 331 F CA -1.122 56.878 58.000 -0.000 0.000 0.948 331 F CB 0.761 39.763 39.000 0.004 0.000 1.315 331 F HN 0.166 nan 8.300 nan 0.000 0.447 332 S N 1.788 117.611 115.700 0.205 0.000 2.578 332 S HA 0.872 5.342 4.470 0.000 0.000 0.301 332 S C -0.599 174.126 174.600 0.207 0.000 1.091 332 S CA -0.652 57.608 58.200 0.099 0.000 1.032 332 S CB 1.766 65.004 63.200 0.064 0.000 1.064 332 S HN 0.807 nan 8.310 nan 0.000 0.508 333 I N -1.121 119.533 120.570 0.139 0.000 2.892 333 I HA 1.015 5.186 4.170 0.000 0.000 0.306 333 I C -0.439 175.777 176.117 0.164 0.000 1.078 333 I CA -1.182 60.206 61.300 0.146 0.000 1.032 333 I CB 1.832 39.911 38.000 0.131 0.000 1.229 333 I HN 0.670 nan 8.210 nan 0.000 0.435 334 A N 2.434 125.295 122.820 0.069 0.000 2.485 334 A HA 1.048 5.368 4.320 0.000 0.000 0.292 334 A C 0.032 177.710 177.584 0.157 0.000 1.147 334 A CA -0.333 51.747 52.037 0.072 0.000 0.750 334 A CB 0.957 19.853 19.000 -0.173 0.000 1.331 334 A HN 2.156 nan 8.150 nan 0.000 0.419 335 G N -1.353 107.581 108.800 0.224 0.000 2.483 335 G HA2 0.627 4.587 3.960 0.000 0.000 0.521 335 G HA3 0.627 4.587 3.960 0.000 0.000 0.521 335 G C 0.624 175.680 174.900 0.259 0.000 1.278 335 G CA 0.422 45.677 45.100 0.258 0.000 0.965 335 G HN 3.072 nan 8.290 nan 0.000 0.504 336 G N -2.742 106.170 108.800 0.186 0.000 2.375 336 G HA2 0.478 4.438 3.960 0.000 0.000 0.663 336 G HA3 0.478 4.438 3.960 0.000 0.000 0.663 336 G C -0.399 174.568 174.900 0.111 0.000 1.391 336 G CA 0.322 45.509 45.100 0.146 0.000 0.949 336 G HN 1.935 nan 8.290 nan 0.000 0.646 337 V N 1.452 121.415 119.914 0.082 0.000 2.599 337 V HA 0.402 4.522 4.120 0.000 0.000 0.300 337 V C 1.961 178.092 176.094 0.063 0.000 1.034 337 V CA 2.092 64.431 62.300 0.064 0.000 1.115 337 V CB 0.568 32.420 31.823 0.048 0.000 0.934 337 V HN 2.805 nan 8.190 nan 0.000 0.485 338 G N 4.225 113.056 108.800 0.052 0.000 2.179 338 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 338 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 338 G C 0.268 175.192 174.900 0.040 0.000 0.977 338 G CA 0.455 45.580 45.100 0.042 0.000 0.641 338 G HN 0.928 nan 8.290 nan 0.000 0.533 339 N N 0.186 118.918 118.700 0.055 0.000 2.622 339 N HA 0.216 4.956 4.740 0.000 0.000 0.293 339 N C 0.103 175.660 175.510 0.079 0.000 1.788 339 N CA -0.171 52.905 53.050 0.043 0.000 0.860 339 N CB 0.321 38.818 38.487 0.017 0.000 1.388 339 N HN 0.499 nan 8.380 nan 0.000 0.496 340 Q N 0.163 120.012 119.800 0.081 0.000 2.263 340 Q HA -0.050 4.290 4.340 0.000 0.000 0.289 340 Q C 0.481 176.556 176.000 0.125 0.000 1.061 340 Q CA 0.372 56.242 55.803 0.112 0.000 0.927 340 Q CB 0.862 29.646 28.738 0.077 0.000 1.154 340 Q HN 0.500 nan 8.270 nan 0.000 0.378 341 H N 3.308 122.419 119.070 0.067 0.000 2.372 341 H HA 0.130 4.683 4.556 -0.005 0.000 0.301 341 H C -0.004 175.300 175.328 -0.039 0.000 1.065 341 H CA 1.040 57.101 56.048 0.023 0.000 1.364 341 H CB 0.531 30.335 29.762 0.071 0.000 1.406 341 H HN 0.485 nan 8.280 nan 0.000 0.521 342 I N 2.291 122.810 120.570 -0.085 0.000 2.378 342 I HA 0.265 4.435 4.170 0.000 0.000 0.291 342 I C -2.306 173.796 176.117 -0.025 0.000 0.992 342 I CA -2.437 58.782 61.300 -0.134 0.000 1.154 342 I CB 1.897 39.816 38.000 -0.136 0.000 1.315 342 I HN 0.015 nan 8.210 nan 0.000 0.448 343 P HA -0.065 nan 4.420 nan 0.000 0.251 343 P C 0.891 178.200 177.300 0.014 0.000 1.154 343 P CA 1.148 64.244 63.100 -0.007 0.000 0.805 343 P CB 0.130 31.820 31.700 -0.017 0.000 0.759 344 G N 2.350 111.169 108.800 0.031 0.000 2.194 344 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 344 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 344 G C -0.033 174.903 174.900 0.061 0.000 0.987 344 G CA -0.240 44.883 45.100 0.038 0.000 0.635 344 G HN 0.557 nan 8.290 nan 0.000 0.520 345 D N 0.639 121.090 120.400 0.085 0.000 2.392 345 D HA 0.440 5.080 4.640 0.000 0.000 0.228 345 D C 0.861 177.254 176.300 0.156 0.000 1.074 345 D CA -0.661 53.422 54.000 0.137 0.000 0.838 345 D CB 0.417 41.340 40.800 0.204 0.000 1.067 345 D HN 0.038 nan 8.370 nan 0.000 0.511 346 N N 1.328 120.102 118.700 0.123 0.000 2.449 346 N HA -0.011 4.729 4.740 0.000 0.000 0.191 346 N C 0.044 175.625 175.510 0.118 0.000 1.161 346 N CA 0.084 53.201 53.050 0.111 0.000 0.863 346 N CB 0.349 38.880 38.487 0.074 0.000 0.980 346 N HN 0.207 nan 8.380 nan 0.000 0.458 347 S N 0.746 116.534 115.700 0.147 0.000 2.614 347 S HA 0.295 4.765 4.470 0.000 0.000 0.265 347 S C 0.505 175.110 174.600 0.009 0.000 1.303 347 S CA -0.396 57.823 58.200 0.031 0.000 1.000 347 S CB 1.164 64.326 63.200 -0.064 0.000 0.935 347 S HN 0.030 nan 8.310 nan 0.000 0.551 348 I N 2.265 122.741 120.570 -0.157 0.000 2.365 348 I HA 0.324 4.494 4.170 0.000 0.000 0.291 348 I C -0.768 175.131 176.117 -0.363 0.000 1.004 348 I CA -0.170 61.061 61.300 -0.114 0.000 1.311 348 I CB 0.119 38.085 38.000 -0.058 0.000 1.401 348 I HN 0.557 nan 8.210 nan 0.000 0.491 349 Y N 3.977 124.250 120.300 -0.046 0.000 2.462 349 Y HA 0.395 4.946 4.550 0.002 0.000 0.346 349 Y C 0.161 175.993 175.900 -0.112 0.000 0.976 349 Y CA -0.847 57.193 58.100 -0.101 0.000 1.044 349 Y CB 2.074 40.425 38.460 -0.181 0.000 1.230 349 Y HN 0.189 nan 8.280 nan 0.000 0.455 350 V N 2.601 122.550 119.914 0.057 0.000 2.508 350 V HA 0.088 4.208 4.120 0.000 0.000 0.281 350 V C 0.734 176.841 176.094 0.022 0.000 1.041 350 V CA 0.721 63.037 62.300 0.028 0.000 1.016 350 V CB 0.785 32.545 31.823 -0.105 0.000 0.984 350 V HN 1.069 nan 8.190 nan 0.000 0.478 351 T N 1.150 115.723 114.554 0.031 0.000 2.990 351 T HA 0.263 4.613 4.350 0.000 0.000 0.249 351 T C 0.429 175.142 174.700 0.021 0.000 1.039 351 T CA -0.035 62.061 62.100 -0.007 0.000 1.036 351 T CB 0.383 69.237 68.868 -0.024 0.000 0.994 351 T HN 0.479 nan 8.240 nan 0.000 0.489 352 K N 0.557 120.995 120.400 0.063 0.000 2.543 352 K HA 0.513 4.833 4.320 0.000 0.000 0.255 352 K C -1.926 174.740 176.600 0.111 0.000 0.934 352 K CA -0.896 55.429 56.287 0.063 0.000 0.810 352 K CB 1.937 34.466 32.500 0.048 0.000 1.315 352 K HN 0.015 nan 8.250 nan 0.000 0.433 353 I N 5.155 125.775 120.570 0.082 0.000 2.339 353 I HA 0.273 4.443 4.170 0.000 0.000 0.290 353 I C 0.103 176.249 176.117 0.049 0.000 0.994 353 I CA -0.870 60.495 61.300 0.109 0.000 1.191 353 I CB 1.208 39.271 38.000 0.104 0.000 1.343 353 I HN 0.533 nan 8.210 nan 0.000 0.458 354 I N 5.894 126.501 120.570 0.062 0.000 2.379 354 I HA 0.107 4.277 4.170 0.000 0.000 0.290 354 I C 1.030 177.107 176.117 -0.067 0.000 1.063 354 I CA -0.283 61.017 61.300 -0.001 0.000 1.351 354 I CB -0.236 37.775 38.000 0.018 0.000 1.410 354 I HN 0.475 nan 8.210 nan 0.000 0.505 355 E N 4.733 124.814 120.200 -0.198 0.000 2.465 355 E HA 0.188 4.538 4.350 0.000 0.000 0.260 355 E C 1.136 177.658 176.600 -0.130 0.000 0.980 355 E CA 0.750 56.904 56.400 -0.410 0.000 0.927 355 E CB 0.593 30.080 29.700 -0.355 0.000 0.934 355 E HN 0.918 nan 8.360 nan 0.000 0.459 356 G N 2.797 111.621 108.800 0.040 0.000 2.225 356 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 356 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 356 G C 0.685 175.662 174.900 0.128 0.000 0.988 356 G CA -0.086 45.097 45.100 0.138 0.000 0.625 356 G HN 0.810 nan 8.290 nan 0.000 0.527 357 G N -0.425 108.448 108.800 0.123 0.000 2.667 357 G HA2 0.584 4.544 3.960 0.000 0.000 0.250 357 G HA3 0.584 4.544 3.960 0.000 0.000 0.250 357 G C 1.373 176.349 174.900 0.127 0.000 1.212 357 G CA 1.004 46.168 45.100 0.106 0.000 0.874 357 G HN 1.321 nan 8.290 nan 0.000 0.561 358 A N 0.506 123.385 122.820 0.098 0.000 1.902 358 A HA 0.110 4.430 4.320 0.000 0.000 0.217 358 A C 2.762 180.407 177.584 0.102 0.000 1.181 358 A CA 2.587 54.675 52.037 0.086 0.000 0.623 358 A CB -0.830 18.214 19.000 0.073 0.000 0.818 358 A HN 1.310 nan 8.150 nan 0.000 0.443 359 A N -0.938 121.978 122.820 0.159 0.000 1.902 359 A HA -0.155 4.165 4.320 0.000 0.000 0.217 359 A C 2.038 179.693 177.584 0.120 0.000 1.181 359 A CA 2.127 54.254 52.037 0.151 0.000 0.623 359 A CB -0.892 18.261 19.000 0.255 0.000 0.818 359 A HN 0.762 nan 8.150 nan 0.000 0.443 360 H N 0.294 119.399 119.070 0.058 0.000 2.290 360 H HA -0.127 4.430 4.556 0.001 0.000 0.298 360 H C 2.299 177.641 175.328 0.023 0.000 1.087 360 H CA 2.806 58.876 56.048 0.035 0.000 1.291 360 H CB -0.168 29.616 29.762 0.036 0.000 1.369 360 H HN 0.319 nan 8.280 nan 0.000 0.492 361 K N 0.165 120.527 120.400 -0.064 0.000 2.057 361 K HA -0.163 4.157 4.320 0.000 0.000 0.207 361 K C 2.080 178.614 176.600 -0.111 0.000 1.049 361 K CA 2.010 58.220 56.287 -0.128 0.000 0.931 361 K CB -0.816 31.676 32.500 -0.013 0.000 0.714 361 K HN 0.736 nan 8.250 nan 0.000 0.440 362 D N -1.850 118.518 120.400 -0.054 0.000 2.117 362 D HA -0.066 4.574 4.640 0.000 0.000 0.197 362 D C 1.375 177.635 176.300 -0.067 0.000 0.987 362 D CA 2.528 56.501 54.000 -0.046 0.000 0.829 362 D CB -0.238 40.551 40.800 -0.019 0.000 0.961 362 D HN 0.603 nan 8.370 nan 0.000 0.460 363 G N -0.422 108.329 108.800 -0.082 0.000 2.217 363 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 363 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 363 G C 1.209 176.081 174.900 -0.046 0.000 0.990 363 G CA 0.577 45.626 45.100 -0.085 0.000 0.627 363 G HN 0.442 nan 8.290 nan 0.000 0.522 364 K N -0.831 119.545 120.400 -0.040 0.000 2.211 364 K HA 0.339 4.659 4.320 0.000 0.000 0.201 364 K C 1.072 177.643 176.600 -0.049 0.000 1.052 364 K CA 0.168 56.432 56.287 -0.037 0.000 0.973 364 K CB 0.321 32.801 32.500 -0.034 0.000 0.766 364 K HN 0.316 nan 8.250 nan 0.000 0.466 365 L N 2.106 123.287 121.223 -0.070 0.000 2.380 365 L HA 0.042 4.382 4.340 0.000 0.000 0.273 365 L C -0.666 176.158 176.870 -0.077 0.000 1.138 365 L CA 0.540 55.307 54.840 -0.122 0.000 0.832 365 L CB 0.637 42.554 42.059 -0.237 0.000 1.124 365 L HN 0.047 nan 8.230 nan 0.000 0.454 366 Q N 4.061 123.815 119.800 -0.076 0.000 2.421 366 Q HA 0.429 4.769 4.340 0.000 0.000 0.280 366 Q C -0.854 175.127 176.000 -0.032 0.000 1.085 366 Q CA -0.965 54.819 55.803 -0.031 0.000 0.807 366 Q CB 2.072 30.806 28.738 -0.006 0.000 1.405 366 Q HN 0.419 nan 8.270 nan 0.000 0.419 367 I N 1.344 121.907 120.570 -0.011 0.000 2.826 367 I HA 0.073 4.244 4.170 0.000 0.000 0.295 367 I C 1.534 177.650 176.117 -0.001 0.000 1.213 367 I CA 1.765 63.057 61.300 -0.013 0.000 1.436 367 I CB -0.943 37.039 38.000 -0.030 0.000 1.348 367 I HN 0.973 nan 8.210 nan 0.000 0.570 368 G N 4.977 113.797 108.800 0.034 0.000 2.254 368 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 368 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 368 G C 0.128 175.162 174.900 0.224 0.000 1.003 368 G CA -0.250 44.913 45.100 0.105 0.000 0.622 368 G HN 0.533 nan 8.290 nan 0.000 0.507 369 D N 1.108 121.565 120.400 0.095 0.000 2.443 369 D HA 0.402 5.042 4.640 0.000 0.000 0.239 369 D C 0.541 176.812 176.300 -0.048 0.000 1.136 369 D CA 0.394 54.409 54.000 0.025 0.000 0.879 369 D CB 1.065 41.820 40.800 -0.076 0.000 1.195 369 D HN 0.501 nan 8.370 nan 0.000 0.443 370 K N 2.558 122.864 120.400 -0.157 0.000 2.211 370 K HA 0.308 4.628 4.320 0.000 0.000 0.275 370 K C -0.624 175.819 176.600 -0.262 0.000 1.024 370 K CA -0.601 55.425 56.287 -0.435 0.000 0.887 370 K CB 0.532 32.796 32.500 -0.394 0.000 1.084 370 K HN 0.354 nan 8.250 nan 0.000 0.463 371 L N 6.540 127.606 121.223 -0.261 0.000 2.305 371 L HA 0.182 4.522 4.340 0.000 0.000 0.281 371 L C 0.909 177.711 176.870 -0.114 0.000 1.085 371 L CA -0.367 54.387 54.840 -0.143 0.000 0.813 371 L CB 0.800 42.811 42.059 -0.079 0.000 1.157 371 L HN 0.732 nan 8.230 nan 0.000 0.436 372 L N 2.844 124.024 121.223 -0.071 0.000 2.349 372 L HA 0.459 4.799 4.340 0.000 0.000 0.200 372 L C 0.706 177.562 176.870 -0.023 0.000 1.064 372 L CA 0.273 55.084 54.840 -0.047 0.000 0.821 372 L CB 0.044 42.081 42.059 -0.037 0.000 1.027 372 L HN 0.711 nan 8.230 nan 0.000 0.476 373 A N -0.407 122.408 122.820 -0.007 0.000 2.594 373 A HA 0.644 4.964 4.320 0.000 0.000 0.295 373 A C -1.708 175.898 177.584 0.036 0.000 1.071 373 A CA -0.353 51.691 52.037 0.012 0.000 0.685 373 A CB 2.154 21.162 19.000 0.012 0.000 1.285 373 A HN -0.190 nan 8.150 nan 0.000 0.405 374 V N 3.529 123.471 119.914 0.047 0.000 2.443 374 V HA 0.479 4.599 4.120 0.000 0.000 0.293 374 V C 0.463 176.604 176.094 0.079 0.000 1.021 374 V CA -0.158 62.187 62.300 0.074 0.000 0.848 374 V CB 0.697 32.564 31.823 0.074 0.000 0.998 374 V HN 1.126 nan 8.190 nan 0.000 0.424 375 N N 4.214 122.988 118.700 0.123 0.000 1.150 375 N HA -0.288 4.452 4.740 0.000 0.000 0.130 375 N C 1.386 176.941 175.510 0.076 0.000 0.650 375 N CA 2.457 55.592 53.050 0.143 0.000 0.910 375 N CB -1.112 37.460 38.487 0.142 0.000 1.255 375 N HN 1.157 nan 8.380 nan 0.000 0.537 376 S N 0.148 115.880 115.700 0.054 0.000 2.631 376 S HA 0.321 4.792 4.470 0.000 0.000 0.217 376 S C 0.455 175.066 174.600 0.018 0.000 0.958 376 S CA -0.323 57.892 58.200 0.025 0.000 0.920 376 S CB -0.035 63.174 63.200 0.016 0.000 0.776 376 S HN 0.343 nan 8.310 nan 0.000 0.517 377 V N 2.658 122.586 119.914 0.024 0.000 2.368 377 V HA 0.559 4.679 4.120 0.000 0.000 0.266 377 V C 1.151 177.251 176.094 0.010 0.000 1.045 377 V CA -0.496 61.813 62.300 0.014 0.000 0.899 377 V CB 0.336 32.166 31.823 0.013 0.000 1.006 377 V HN 0.483 nan 8.190 nan 0.000 0.470 378 G N 4.323 113.125 108.800 0.004 0.000 2.398 378 G HA2 0.361 4.321 3.960 0.000 0.000 0.246 378 G HA3 0.361 4.321 3.960 0.000 0.000 0.246 378 G C 0.269 175.166 174.900 -0.004 0.000 1.289 378 G CA -0.362 44.737 45.100 -0.001 0.000 0.869 378 G HN 0.765 nan 8.290 nan 0.000 0.543 379 L N 1.567 122.784 121.223 -0.011 0.000 2.965 379 L HA 0.252 4.592 4.340 0.000 0.000 0.254 379 L C 0.585 177.441 176.870 -0.024 0.000 1.220 379 L CA 0.074 54.903 54.840 -0.018 0.000 1.023 379 L CB 0.089 42.136 42.059 -0.021 0.000 1.355 379 L HN 0.496 nan 8.230 nan 0.000 0.545 380 E N 1.615 121.805 120.200 -0.017 0.000 2.081 380 E HA 0.195 4.546 4.350 0.000 0.000 0.276 380 E C -0.329 176.271 176.600 -0.000 0.000 0.950 380 E CA -0.372 56.020 56.400 -0.015 0.000 0.776 380 E CB 0.834 30.526 29.700 -0.014 0.000 1.094 380 E HN 0.055 nan 8.360 nan 0.000 0.402 381 E N -0.401 119.804 120.200 0.009 0.000 2.553 381 E HA -0.143 4.208 4.350 0.000 0.000 0.264 381 E C -0.451 176.161 176.600 0.020 0.000 1.068 381 E CA 0.679 57.091 56.400 0.020 0.000 0.774 381 E CB -2.185 27.525 29.700 0.018 0.000 1.349 381 E HN 0.410 nan 8.360 nan 0.000 0.404 382 V N -2.120 117.805 119.914 0.018 0.000 2.732 382 V HA 0.784 4.904 4.120 0.000 0.000 0.310 382 V C 1.130 177.245 176.094 0.036 0.000 1.053 382 V CA -0.248 62.063 62.300 0.019 0.000 0.957 382 V CB 1.919 33.745 31.823 0.004 0.000 1.018 382 V HN 0.257 nan 8.190 nan 0.000 0.452 383 T N -0.508 114.070 114.554 0.040 0.000 2.855 383 T HA 0.103 4.453 4.350 0.000 0.000 0.314 383 T C 0.983 175.731 174.700 0.081 0.000 1.077 383 T CA 1.137 63.278 62.100 0.068 0.000 1.095 383 T CB 0.237 69.141 68.868 0.060 0.000 0.987 383 T HN 0.997 nan 8.240 nan 0.000 0.546 384 H N 0.817 119.900 119.070 0.023 0.000 2.289 384 H HA -0.161 4.403 4.556 0.013 0.000 0.296 384 H C 2.236 177.570 175.328 0.010 0.000 1.091 384 H CA 2.701 58.761 56.048 0.020 0.000 1.274 384 H CB -0.238 29.539 29.762 0.025 0.000 1.364 384 H HN 0.959 nan 8.280 nan 0.000 0.490 385 E N 0.349 120.580 120.200 0.053 0.000 2.097 385 E HA -0.267 4.083 4.350 0.000 0.000 0.196 385 E C 2.007 178.574 176.600 -0.054 0.000 1.000 385 E CA 1.732 58.127 56.400 -0.009 0.000 0.804 385 E CB -0.162 29.562 29.700 0.040 0.000 0.740 385 E HN 0.734 nan 8.360 nan 0.000 0.454 386 E N 0.140 120.321 120.200 -0.031 0.000 2.085 386 E HA -0.225 4.125 4.350 0.000 0.000 0.194 386 E C 2.076 178.640 176.600 -0.060 0.000 0.994 386 E CA 1.125 57.505 56.400 -0.033 0.000 0.801 386 E CB -0.179 29.513 29.700 -0.012 0.000 0.743 386 E HN 0.480 nan 8.360 nan 0.000 0.453 387 A N 0.806 123.568 122.820 -0.096 0.000 1.930 387 A HA -0.064 4.256 4.320 0.000 0.000 0.215 387 A C 2.481 179.976 177.584 -0.147 0.000 1.176 387 A CA 0.638 52.610 52.037 -0.108 0.000 0.632 387 A CB -0.406 18.525 19.000 -0.114 0.000 0.819 387 A HN 0.082 nan 8.150 nan 0.000 0.445 388 V N -0.052 119.725 119.914 -0.228 0.000 2.233 388 V HA -0.274 3.847 4.120 0.000 0.000 0.247 388 V C 2.757 178.778 176.094 -0.121 0.000 1.050 388 V CA 2.643 64.822 62.300 -0.201 0.000 1.010 388 V CB -1.384 30.310 31.823 -0.214 0.000 0.637 388 V HN 0.584 nan 8.190 nan 0.000 0.444 389 T N 0.310 114.811 114.554 -0.089 0.000 2.699 389 T HA -0.239 4.111 4.350 0.000 0.000 0.268 389 T C 2.012 176.681 174.700 -0.052 0.000 1.036 389 T CA 1.734 63.799 62.100 -0.059 0.000 1.147 389 T CB -0.511 68.332 68.868 -0.041 0.000 0.862 389 T HN 0.598 nan 8.240 nan 0.000 0.446 390 A N 1.186 123.977 122.820 -0.050 0.000 1.865 390 A HA -0.023 4.297 4.320 0.000 0.000 0.217 390 A C 2.284 179.848 177.584 -0.033 0.000 1.191 390 A CA 1.387 53.406 52.037 -0.030 0.000 0.623 390 A CB -0.832 18.156 19.000 -0.020 0.000 0.826 390 A HN 0.497 nan 8.150 nan 0.000 0.444 391 L N -1.031 120.157 121.223 -0.057 0.000 2.156 391 L HA -0.103 4.237 4.340 0.000 0.000 0.208 391 L C 2.288 179.097 176.870 -0.101 0.000 1.095 391 L CA 0.914 55.707 54.840 -0.079 0.000 0.770 391 L CB -0.276 41.698 42.059 -0.142 0.000 0.914 391 L HN 0.151 nan 8.230 nan 0.000 0.439 392 K N -0.184 120.158 120.400 -0.096 0.000 2.167 392 K HA 0.037 4.357 4.320 0.000 0.000 0.203 392 K C 1.104 177.666 176.600 -0.063 0.000 1.052 392 K CA 0.865 57.100 56.287 -0.086 0.000 0.956 392 K CB -0.282 32.171 32.500 -0.078 0.000 0.735 392 K HN 0.295 nan 8.250 nan 0.000 0.451 393 N N 1.401 120.071 118.700 -0.050 0.000 2.238 393 N HA -0.004 4.737 4.740 0.000 0.000 0.222 393 N C 0.096 175.587 175.510 -0.030 0.000 1.133 393 N CA 0.062 53.088 53.050 -0.039 0.000 0.854 393 N CB 0.765 39.232 38.487 -0.033 0.000 1.041 393 N HN 0.268 nan 8.380 nan 0.000 0.510 394 T N -0.988 113.549 114.554 -0.028 0.000 2.726 394 T HA 0.243 4.594 4.350 0.000 0.000 0.294 394 T C 0.993 175.674 174.700 -0.032 0.000 1.013 394 T CA -0.547 61.545 62.100 -0.014 0.000 0.996 394 T CB 0.837 69.707 68.868 0.002 0.000 1.016 394 T HN 0.080 nan 8.240 nan 0.000 0.529 395 S N 0.603 116.288 115.700 -0.025 0.000 2.608 395 S HA 0.135 4.605 4.470 0.000 0.000 0.261 395 S C 0.688 175.224 174.600 -0.106 0.000 1.314 395 S CA -0.764 57.394 58.200 -0.070 0.000 0.992 395 S CB 0.288 63.464 63.200 -0.039 0.000 0.935 395 S HN 0.760 nan 8.310 nan 0.000 0.564 396 D N -0.324 119.928 120.400 -0.246 0.000 2.264 396 D HA -0.002 4.638 4.640 0.000 0.000 0.208 396 D C -0.437 175.775 176.300 -0.146 0.000 0.966 396 D CA 1.079 54.912 54.000 -0.278 0.000 0.864 396 D CB -0.151 40.359 40.800 -0.483 0.000 0.933 396 D HN 0.394 nan 8.370 nan 0.000 0.499 397 F N 1.465 121.385 119.950 -0.050 0.000 2.313 397 F HA 0.263 4.790 4.527 -0.000 0.000 0.369 397 F C 0.237 175.966 175.800 -0.119 0.000 1.109 397 F CA -1.213 56.726 58.000 -0.101 0.000 1.132 397 F CB 0.961 39.907 39.000 -0.089 0.000 1.291 397 F HN -0.403 nan 8.300 nan 0.000 0.496 398 V N 4.486 124.420 119.914 0.034 0.000 2.398 398 V HA 0.302 4.422 4.120 0.000 0.000 0.286 398 V C -0.732 175.279 176.094 -0.138 0.000 1.026 398 V CA -1.005 61.295 62.300 0.001 0.000 0.868 398 V CB 1.062 32.913 31.823 0.047 0.000 0.982 398 V HN 0.405 nan 8.190 nan 0.000 0.443 399 Y N 5.064 125.403 120.300 0.064 0.000 2.385 399 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 399 Y C -0.124 175.795 175.900 0.033 0.000 0.965 399 Y CA -0.659 57.463 58.100 0.038 0.000 1.180 399 Y CB 1.389 39.862 38.460 0.023 0.000 1.139 399 Y HN 0.495 nan 8.280 nan 0.000 0.502 400 L N 5.338 126.649 121.223 0.148 0.000 2.276 400 L HA 0.445 4.785 4.340 0.000 0.000 0.286 400 L C -0.687 176.216 176.870 0.057 0.000 1.024 400 L CA -0.692 54.202 54.840 0.089 0.000 0.826 400 L CB 0.464 42.558 42.059 0.059 0.000 1.211 400 L HN 0.444 nan 8.230 nan 0.000 0.422 401 K N 4.513 124.938 120.400 0.042 0.000 2.201 401 K HA 0.630 4.950 4.320 0.000 0.000 0.278 401 K C -0.831 175.755 176.600 -0.024 0.000 1.027 401 K CA -0.495 55.799 56.287 0.011 0.000 0.909 401 K CB 1.714 34.219 32.500 0.008 0.000 1.062 401 K HN 0.541 nan 8.250 nan 0.000 0.465 402 V N -0.977 118.914 119.914 -0.038 0.000 3.040 402 V HA 0.870 4.990 4.120 0.000 0.000 0.312 402 V C -1.255 174.810 176.094 -0.049 0.000 1.115 402 V CA -0.979 61.282 62.300 -0.067 0.000 0.998 402 V CB 1.913 33.678 31.823 -0.097 0.000 1.042 402 V HN 0.758 nan 8.190 nan 0.000 0.433 403 A N 3.000 125.787 122.820 -0.055 0.000 2.318 403 A HA 0.760 5.080 4.320 0.000 0.000 0.317 403 A C -0.124 177.454 177.584 -0.010 0.000 1.159 403 A CA -0.880 51.141 52.037 -0.027 0.000 0.799 403 A CB 0.908 19.896 19.000 -0.021 0.000 1.194 403 A HN 0.816 nan 8.150 nan 0.000 0.479 404 K N 3.134 123.536 120.400 0.004 0.000 2.401 404 K HA 0.244 4.564 4.320 0.000 0.000 0.278 404 K C -2.369 174.262 176.600 0.051 0.000 1.018 404 K CA -1.383 54.918 56.287 0.023 0.000 0.981 404 K CB 0.206 32.716 32.500 0.016 0.000 0.933 404 K HN 0.522 nan 8.250 nan 0.000 0.477 405 P HA -0.010 nan 4.420 nan 0.000 0.265 405 P C 0.276 177.617 177.300 0.068 0.000 1.193 405 P CA 0.143 63.302 63.100 0.099 0.000 0.765 405 P CB 0.498 32.264 31.700 0.110 0.000 0.823 406 T N 0.690 115.283 114.554 0.066 0.000 2.781 406 T HA -0.022 4.328 4.350 0.000 0.000 0.252 406 T C 1.350 176.077 174.700 0.046 0.000 1.039 406 T CA 0.965 63.094 62.100 0.048 0.000 1.147 406 T CB -0.247 68.647 68.868 0.043 0.000 0.865 406 T HN 0.392 nan 8.240 nan 0.000 0.423 407 S N 0.634 116.364 115.700 0.050 0.000 2.534 407 S HA 0.302 4.772 4.470 0.000 0.000 0.241 407 S C 0.227 174.861 174.600 0.056 0.000 1.334 407 S CA 0.118 58.344 58.200 0.044 0.000 0.978 407 S CB -0.016 63.208 63.200 0.040 0.000 0.925 407 S HN 0.260 nan 8.310 nan 0.000 0.522 408 M N 0.390 120.028 119.600 0.062 0.000 2.197 408 M HA 0.410 4.890 4.480 0.000 0.000 0.301 408 M C -1.186 175.232 176.300 0.197 0.000 0.987 408 M CA -0.058 55.299 55.300 0.095 0.000 0.921 408 M CB 1.681 34.313 32.600 0.053 0.000 1.569 408 M HN 0.827 nan 8.290 nan 0.000 0.431 409 Y N 2.466 122.766 120.300 0.001 0.000 1.457 409 Y HA 0.039 4.585 4.550 -0.006 0.000 0.448 409 Y C 0.325 176.228 175.900 0.006 0.000 1.573 409 Y CA 0.706 58.803 58.100 -0.006 0.000 1.115 409 Y CB -1.046 37.395 38.460 -0.031 0.000 5.097 409 Y HN 0.825 nan 8.280 nan 0.000 0.103 410 I N 0.000 120.476 120.570 -0.157 0.000 2.984 410 I HA 0.000 4.170 4.170 0.000 0.000 0.288 410 I CA 0.000 61.164 61.300 -0.226 0.000 1.566 410 I CB 0.000 37.871 38.000 -0.215 0.000 1.214 410 I HN 0.000 nan 8.210 nan 0.000 0.494