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 2awx_1_A DATA FIRST_RESID 316 DATA SEQUENCE KIMEIKLIKG PKGLGFSIAG GVGNQHIPGD NSIYVTKIIE GGAAHKDGKL DATA SEQUENCE QIGDKLLAVN SVSLEEVTHE EAVTALKNTS DFVYLKVAKP TS 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 0.000 176.601 176.600 0.002 0.000 0.988 316 K CA 0.000 56.290 56.287 0.005 0.000 0.838 316 K CB 0.000 32.504 32.500 0.006 0.000 1.064 317 I N 3.567 124.136 120.570 -0.001 0.000 2.365 317 I HA 0.824 4.991 4.170 -0.004 0.000 0.291 317 I C 0.499 176.614 176.117 -0.004 0.000 1.004 317 I CA -0.632 60.666 61.300 -0.005 0.000 1.311 317 I CB 0.439 38.436 38.000 -0.006 0.000 1.401 317 I HN 0.965 nan 8.210 nan 0.000 0.491 318 M N 2.624 122.221 119.600 -0.005 0.000 2.575 318 M HA 0.700 5.177 4.480 -0.004 0.000 0.284 318 M C -0.846 175.459 176.300 0.007 0.000 1.253 318 M CA -0.700 54.600 55.300 0.000 0.000 0.861 318 M CB 2.333 34.931 32.600 -0.002 0.000 1.733 318 M HN 0.585 nan 8.290 nan 0.000 0.462 319 E N 2.055 122.269 120.200 0.024 0.000 2.133 319 E HA 0.589 4.936 4.350 -0.004 0.000 0.274 319 E C -1.736 174.900 176.600 0.059 0.000 0.930 319 E CA -0.626 55.807 56.400 0.055 0.000 0.770 319 E CB 1.386 31.135 29.700 0.081 0.000 1.104 319 E HN 0.737 nan 8.360 nan 0.000 0.403 320 I N 4.507 125.108 120.570 0.052 0.000 2.354 320 I HA 0.269 4.436 4.170 -0.004 0.000 0.292 320 I C -0.103 176.028 176.117 0.023 0.000 0.989 320 I CA -0.759 60.555 61.300 0.024 0.000 1.188 320 I CB 1.512 39.507 38.000 -0.009 0.000 1.342 320 I HN 0.297 nan 8.210 nan 0.000 0.457 321 K N 7.438 127.828 120.400 -0.017 0.000 2.234 321 K HA 0.656 4.973 4.320 -0.004 0.000 0.277 321 K C -1.106 175.449 176.600 -0.075 0.000 1.038 321 K CA -0.403 55.817 56.287 -0.111 0.000 0.888 321 K CB 1.344 33.755 32.500 -0.148 0.000 1.091 321 K HN 0.459 nan 8.250 nan 0.000 0.467 322 L N 4.378 125.562 121.223 -0.066 0.000 2.401 322 L HA 0.542 4.879 4.340 -0.004 0.000 0.266 322 L C -0.449 176.441 176.870 0.032 0.000 0.991 322 L CA -1.013 53.829 54.840 0.004 0.000 0.818 322 L CB 1.934 44.028 42.059 0.059 0.000 1.321 322 L HN 0.471 nan 8.230 nan 0.000 0.413 323 I N 2.446 123.055 120.570 0.065 0.000 2.331 323 I HA 0.219 4.386 4.170 -0.004 0.000 0.292 323 I C 0.344 176.507 176.117 0.077 0.000 0.998 323 I CA -0.524 60.854 61.300 0.131 0.000 1.267 323 I CB 1.383 39.477 38.000 0.157 0.000 1.386 323 I HN 0.538 nan 8.210 nan 0.000 0.476 324 K N 5.172 125.603 120.400 0.052 0.000 2.436 324 K HA 0.200 4.517 4.320 -0.004 0.000 0.282 324 K C 0.340 176.943 176.600 0.005 0.000 1.044 324 K CA -0.051 56.243 56.287 0.012 0.000 1.028 324 K CB 0.551 33.038 32.500 -0.023 0.000 0.919 324 K HN 0.837 nan 8.250 nan 0.000 0.474 325 G N 3.969 112.772 108.800 0.006 0.000 2.557 325 G HA2 0.181 4.138 3.960 -0.004 0.000 0.292 325 G HA3 0.181 4.138 3.960 -0.004 0.000 0.292 325 G C -1.466 173.426 174.900 -0.013 0.000 1.237 325 G CA -1.149 43.953 45.100 0.004 0.000 0.978 325 G HN 0.550 nan 8.290 nan 0.000 0.498 326 P HA -0.096 nan 4.420 nan 0.000 0.218 326 P C 1.103 178.388 177.300 -0.025 0.000 1.148 326 P CA 1.283 64.371 63.100 -0.018 0.000 0.822 326 P CB 0.322 32.014 31.700 -0.012 0.000 0.784 327 K N -0.676 119.710 120.400 -0.023 0.000 2.410 327 K HA 0.316 4.634 4.320 -0.004 0.000 0.200 327 K C 0.748 177.317 176.600 -0.052 0.000 1.023 327 K CA 0.377 56.644 56.287 -0.033 0.000 1.149 327 K CB 0.162 32.647 32.500 -0.025 0.000 0.859 327 K HN 0.181 nan 8.250 nan 0.000 0.514 328 G N 0.355 109.124 108.800 -0.051 0.000 2.416 328 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.203 328 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.203 328 G C 0.153 175.013 174.900 -0.065 0.000 1.227 328 G CA -0.449 44.604 45.100 -0.079 0.000 1.041 328 G HN 0.082 nan 8.290 nan 0.000 0.546 329 L N 1.619 122.767 121.223 -0.125 0.000 2.446 329 L HA 0.395 4.733 4.340 -0.004 0.000 0.219 329 L C 2.114 179.011 176.870 0.045 0.000 1.116 329 L CA 1.122 55.941 54.840 -0.034 0.000 0.844 329 L CB -0.259 41.780 42.059 -0.033 0.000 0.970 329 L HN 2.202 nan 8.230 nan 0.000 0.457 330 G N 1.058 109.815 108.800 -0.071 0.000 2.204 330 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.244 330 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.244 330 G C -0.185 174.810 174.900 0.158 0.000 1.062 330 G CA 0.186 45.308 45.100 0.037 0.000 0.798 330 G HN 0.350 nan 8.290 nan 0.000 0.496 331 F N -1.685 118.272 119.950 0.011 0.000 2.668 331 F HA 0.867 5.390 4.527 -0.008 0.000 0.309 331 F C -0.205 175.599 175.800 0.006 0.000 1.117 331 F CA -1.313 56.694 58.000 0.011 0.000 0.951 331 F CB 0.870 39.880 39.000 0.017 0.000 1.323 331 F HN 0.102 nan 8.300 nan 0.000 0.451 332 S N 1.671 117.493 115.700 0.203 0.000 2.593 332 S HA 0.842 5.309 4.470 -0.004 0.000 0.297 332 S C -0.494 174.233 174.600 0.211 0.000 1.112 332 S CA -0.666 57.603 58.200 0.115 0.000 1.043 332 S CB 1.549 64.795 63.200 0.078 0.000 1.054 332 S HN 0.757 nan 8.310 nan 0.000 0.516 333 I N -0.936 119.726 120.570 0.153 0.000 2.892 333 I HA 1.019 5.186 4.170 -0.004 0.000 0.306 333 I C -0.434 175.800 176.117 0.195 0.000 1.078 333 I CA -1.173 60.225 61.300 0.164 0.000 1.032 333 I CB 1.877 39.958 38.000 0.135 0.000 1.229 333 I HN 0.655 nan 8.210 nan 0.000 0.435 334 A N 2.301 125.179 122.820 0.097 0.000 2.486 334 A HA 1.042 5.359 4.320 -0.004 0.000 0.289 334 A C 0.010 177.694 177.584 0.166 0.000 1.176 334 A CA -0.390 51.695 52.037 0.080 0.000 0.757 334 A CB 0.893 19.766 19.000 -0.211 0.000 1.337 334 A HN 2.173 nan 8.150 nan 0.000 0.423 335 G N -1.584 107.351 108.800 0.225 0.000 2.549 335 G HA2 0.622 4.579 3.960 -0.004 0.000 0.404 335 G HA3 0.622 4.579 3.960 -0.004 0.000 0.404 335 G C 0.755 175.813 174.900 0.264 0.000 1.292 335 G CA 0.497 45.761 45.100 0.275 0.000 0.935 335 G HN 3.098 nan 8.290 nan 0.000 0.512 336 G N -2.721 106.191 108.800 0.187 0.000 2.525 336 G HA2 0.420 4.377 3.960 -0.004 0.000 0.685 336 G HA3 0.420 4.377 3.960 -0.004 0.000 0.685 336 G C -0.269 174.696 174.900 0.109 0.000 1.285 336 G CA 0.274 45.458 45.100 0.140 0.000 0.849 336 G HN 1.963 nan 8.290 nan 0.000 0.653 337 V N 1.871 121.833 119.914 0.079 0.000 2.584 337 V HA 0.346 4.463 4.120 -0.004 0.000 0.303 337 V C 2.033 178.163 176.094 0.061 0.000 1.035 337 V CA 2.329 64.666 62.300 0.061 0.000 1.172 337 V CB 0.525 32.376 31.823 0.046 0.000 0.896 337 V HN 2.802 nan 8.190 nan 0.000 0.486 338 G N 4.495 113.326 108.800 0.052 0.000 2.184 338 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.264 338 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.264 338 G C 0.272 175.198 174.900 0.044 0.000 0.975 338 G CA 0.512 45.638 45.100 0.043 0.000 0.642 338 G HN 0.996 nan 8.290 nan 0.000 0.536 339 N N 0.028 118.765 118.700 0.061 0.000 2.636 339 N HA 0.213 4.950 4.740 -0.004 0.000 0.287 339 N C 0.046 175.610 175.510 0.090 0.000 1.817 339 N CA -0.192 52.890 53.050 0.053 0.000 0.842 339 N CB 0.319 38.826 38.487 0.034 0.000 1.353 339 N HN 0.473 nan 8.380 nan 0.000 0.500 340 Q N 0.283 120.136 119.800 0.088 0.000 2.289 340 Q HA -0.014 4.323 4.340 -0.004 0.000 0.273 340 Q C 0.401 176.487 176.000 0.143 0.000 1.029 340 Q CA 0.157 56.033 55.803 0.121 0.000 0.896 340 Q CB 0.967 29.754 28.738 0.082 0.000 1.182 340 Q HN 0.503 nan 8.270 nan 0.000 0.385 341 H N 2.961 122.085 119.070 0.091 0.000 2.403 341 H HA 0.124 4.673 4.556 -0.011 0.000 0.298 341 H C -0.104 175.207 175.328 -0.028 0.000 1.059 341 H CA 1.141 57.219 56.048 0.049 0.000 1.363 341 H CB 0.475 30.311 29.762 0.124 0.000 1.410 341 H HN 0.479 nan 8.280 nan 0.000 0.528 342 I N 1.807 122.345 120.570 -0.053 0.000 2.406 342 I HA 0.277 4.444 4.170 -0.004 0.000 0.290 342 I C -2.327 173.774 176.117 -0.026 0.000 0.999 342 I CA -2.549 58.672 61.300 -0.132 0.000 1.124 342 I CB 2.177 40.090 38.000 -0.144 0.000 1.289 342 I HN 0.017 nan 8.210 nan 0.000 0.441 343 P HA 0.008 nan 4.420 nan 0.000 0.260 343 P C 0.824 178.129 177.300 0.010 0.000 1.172 343 P CA 0.907 64.001 63.100 -0.010 0.000 0.760 343 P CB 0.431 32.118 31.700 -0.022 0.000 0.773 344 G N 1.759 110.574 108.800 0.026 0.000 2.176 344 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.253 344 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.253 344 G C -0.074 174.860 174.900 0.056 0.000 0.979 344 G CA 0.028 45.148 45.100 0.034 0.000 0.641 344 G HN 0.628 nan 8.290 nan 0.000 0.530 345 D N 0.047 120.496 120.400 0.081 0.000 2.492 345 D HA 0.478 5.115 4.640 -0.004 0.000 0.248 345 D C 0.907 177.298 176.300 0.152 0.000 1.101 345 D CA -0.786 53.292 54.000 0.130 0.000 0.840 345 D CB 0.529 41.446 40.800 0.195 0.000 1.209 345 D HN -0.044 nan 8.370 nan 0.000 0.524 346 N N 1.228 119.998 118.700 0.116 0.000 2.461 346 N HA -0.005 4.732 4.740 -0.004 0.000 0.188 346 N C 0.075 175.646 175.510 0.102 0.000 1.134 346 N CA 0.091 53.203 53.050 0.104 0.000 0.878 346 N CB 0.283 38.810 38.487 0.066 0.000 0.972 346 N HN 0.243 nan 8.380 nan 0.000 0.456 347 S N 1.034 116.797 115.700 0.105 0.000 2.584 347 S HA 0.175 4.642 4.470 -0.004 0.000 0.270 347 S C 0.543 175.098 174.600 -0.076 0.000 1.346 347 S CA -0.275 57.898 58.200 -0.045 0.000 1.018 347 S CB 0.965 64.049 63.200 -0.193 0.000 0.899 347 S HN 0.043 nan 8.310 nan 0.000 0.542 348 I N 2.403 122.856 120.570 -0.195 0.000 2.342 348 I HA 0.286 4.454 4.170 -0.004 0.000 0.291 348 I C -0.606 175.301 176.117 -0.351 0.000 1.010 348 I CA -0.211 61.011 61.300 -0.131 0.000 1.308 348 I CB -0.232 37.726 38.000 -0.070 0.000 1.400 348 I HN 0.535 nan 8.210 nan 0.000 0.488 349 Y N 4.287 124.578 120.300 -0.015 0.000 2.409 349 Y HA 0.392 4.940 4.550 -0.003 0.000 0.343 349 Y C 0.261 176.120 175.900 -0.068 0.000 0.973 349 Y CA -0.878 57.191 58.100 -0.051 0.000 1.064 349 Y CB 1.921 40.336 38.460 -0.075 0.000 1.207 349 Y HN 0.201 nan 8.280 nan 0.000 0.452 350 V N 2.801 122.783 119.914 0.113 0.000 2.521 350 V HA 0.050 4.167 4.120 -0.004 0.000 0.286 350 V C 0.788 176.932 176.094 0.084 0.000 1.034 350 V CA 0.868 63.214 62.300 0.078 0.000 1.045 350 V CB 0.711 32.504 31.823 -0.049 0.000 0.974 350 V HN 1.075 nan 8.190 nan 0.000 0.480 351 T N 1.052 115.657 114.554 0.085 0.000 2.990 351 T HA 0.253 4.600 4.350 -0.004 0.000 0.249 351 T C 0.422 175.168 174.700 0.076 0.000 1.039 351 T CA -0.044 62.093 62.100 0.060 0.000 1.036 351 T CB 0.401 69.284 68.868 0.025 0.000 0.994 351 T HN 0.494 nan 8.240 nan 0.000 0.489 352 K N 0.635 121.095 120.400 0.101 0.000 2.543 352 K HA 0.483 4.800 4.320 -0.004 0.000 0.255 352 K C -1.935 174.739 176.600 0.123 0.000 0.934 352 K CA -0.858 55.480 56.287 0.086 0.000 0.810 352 K CB 2.010 34.550 32.500 0.065 0.000 1.315 352 K HN 0.017 nan 8.250 nan 0.000 0.433 353 I N 5.246 125.867 120.570 0.085 0.000 2.339 353 I HA 0.252 4.419 4.170 -0.004 0.000 0.290 353 I C 0.297 176.428 176.117 0.024 0.000 0.994 353 I CA -0.893 60.468 61.300 0.101 0.000 1.191 353 I CB 1.100 39.157 38.000 0.096 0.000 1.343 353 I HN 0.524 nan 8.210 nan 0.000 0.458 354 I N 5.602 126.202 120.570 0.050 0.000 2.505 354 I HA 0.040 4.208 4.170 -0.004 0.000 0.287 354 I C 1.155 177.220 176.117 -0.087 0.000 1.104 354 I CA -0.139 61.155 61.300 -0.011 0.000 1.387 354 I CB -0.350 37.661 38.000 0.018 0.000 1.404 354 I HN 0.467 nan 8.210 nan 0.000 0.528 355 E N 4.978 125.062 120.200 -0.194 0.000 2.729 355 E HA 0.013 4.360 4.350 -0.004 0.000 0.246 355 E C 1.229 177.800 176.600 -0.047 0.000 0.984 355 E CA 1.045 57.270 56.400 -0.292 0.000 0.951 355 E CB 0.422 30.006 29.700 -0.193 0.000 0.914 355 E HN 0.923 nan 8.360 nan 0.000 0.509 356 G N 3.035 111.923 108.800 0.147 0.000 2.179 356 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.260 356 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.260 356 G C 0.652 175.632 174.900 0.135 0.000 0.977 356 G CA 0.190 45.399 45.100 0.183 0.000 0.641 356 G HN 0.771 nan 8.290 nan 0.000 0.533 357 G N -1.063 107.818 108.800 0.134 0.000 2.588 357 G HA2 0.676 4.633 3.960 -0.004 0.000 0.281 357 G HA3 0.676 4.633 3.960 -0.004 0.000 0.281 357 G C 1.340 176.316 174.900 0.126 0.000 1.236 357 G CA 0.839 46.002 45.100 0.105 0.000 0.969 357 G HN 1.216 nan 8.290 nan 0.000 0.504 358 A N -0.141 122.740 122.820 0.103 0.000 1.883 358 A HA 0.107 4.424 4.320 -0.004 0.000 0.217 358 A C 2.751 180.403 177.584 0.113 0.000 1.186 358 A CA 2.695 54.788 52.037 0.094 0.000 0.624 358 A CB -0.962 18.088 19.000 0.083 0.000 0.822 358 A HN 1.309 nan 8.150 nan 0.000 0.444 359 A N -1.419 121.504 122.820 0.173 0.000 1.902 359 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 359 A C 2.124 179.792 177.584 0.140 0.000 1.181 359 A CA 1.757 53.891 52.037 0.161 0.000 0.623 359 A CB -0.993 18.158 19.000 0.252 0.000 0.818 359 A HN 0.792 nan 8.150 nan 0.000 0.443 360 H N -0.161 118.948 119.070 0.065 0.000 2.321 360 H HA -0.083 4.471 4.556 -0.003 0.000 0.300 360 H C 1.966 177.310 175.328 0.027 0.000 1.087 360 H CA 1.857 57.929 56.048 0.041 0.000 1.319 360 H CB 0.008 29.795 29.762 0.042 0.000 1.379 360 H HN 0.459 nan 8.280 nan 0.000 0.501 361 K N 0.065 120.446 120.400 -0.032 0.000 2.057 361 K HA -0.162 4.155 4.320 -0.004 0.000 0.207 361 K C 1.991 178.541 176.600 -0.083 0.000 1.049 361 K CA 1.588 57.816 56.287 -0.097 0.000 0.931 361 K CB -0.145 32.346 32.500 -0.013 0.000 0.714 361 K HN 0.345 nan 8.250 nan 0.000 0.440 362 D N -0.797 119.583 120.400 -0.034 0.000 2.123 362 D HA -0.150 4.487 4.640 -0.004 0.000 0.196 362 D C 1.210 177.480 176.300 -0.049 0.000 0.992 362 D CA 2.062 56.043 54.000 -0.031 0.000 0.833 362 D CB 0.016 40.811 40.800 -0.009 0.000 0.954 362 D HN 0.344 nan 8.370 nan 0.000 0.455 363 G N -0.386 108.380 108.800 -0.057 0.000 2.179 363 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.260 363 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.260 363 G C 1.214 176.097 174.900 -0.028 0.000 0.977 363 G CA 0.734 45.797 45.100 -0.060 0.000 0.641 363 G HN 0.444 nan 8.290 nan 0.000 0.533 364 K N -0.944 119.441 120.400 -0.026 0.000 2.098 364 K HA 0.276 4.593 4.320 -0.004 0.000 0.203 364 K C 1.215 177.794 176.600 -0.034 0.000 1.051 364 K CA 0.378 56.650 56.287 -0.026 0.000 0.957 364 K CB 0.144 32.629 32.500 -0.026 0.000 0.738 364 K HN 0.325 nan 8.250 nan 0.000 0.447 365 L N 2.062 123.254 121.223 -0.053 0.000 2.416 365 L HA 0.012 4.349 4.340 -0.004 0.000 0.272 365 L C -0.632 176.204 176.870 -0.056 0.000 1.161 365 L CA 0.640 55.420 54.840 -0.101 0.000 0.845 365 L CB 0.606 42.543 42.059 -0.204 0.000 1.119 365 L HN 0.070 nan 8.230 nan 0.000 0.464 366 Q N 4.253 124.020 119.800 -0.054 0.000 2.423 366 Q HA 0.447 4.785 4.340 -0.004 0.000 0.278 366 Q C -0.667 175.332 176.000 -0.001 0.000 1.097 366 Q CA -0.871 54.926 55.803 -0.009 0.000 0.809 366 Q CB 2.020 30.763 28.738 0.008 0.000 1.391 366 Q HN 0.607 nan 8.270 nan 0.000 0.428 367 I N 1.115 121.701 120.570 0.027 0.000 2.919 367 I HA -0.018 4.149 4.170 -0.004 0.000 0.303 367 I C 1.391 177.547 176.117 0.064 0.000 1.221 367 I CA 1.911 63.239 61.300 0.048 0.000 1.444 367 I CB -0.040 37.991 38.000 0.052 0.000 1.331 367 I HN 0.992 nan 8.210 nan 0.000 0.572 368 G N 3.746 112.610 108.800 0.106 0.000 2.217 368 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.246 368 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.246 368 G C 0.053 175.094 174.900 0.236 0.000 0.990 368 G CA -0.273 44.919 45.100 0.153 0.000 0.627 368 G HN 0.608 nan 8.290 nan 0.000 0.522 369 D N 0.918 121.396 120.400 0.129 0.000 2.443 369 D HA 0.379 5.016 4.640 -0.004 0.000 0.239 369 D C 0.617 176.954 176.300 0.062 0.000 1.136 369 D CA 0.412 54.457 54.000 0.075 0.000 0.879 369 D CB 0.977 41.757 40.800 -0.034 0.000 1.195 369 D HN 0.510 nan 8.370 nan 0.000 0.443 370 K N 2.367 122.740 120.400 -0.044 0.000 2.227 370 K HA 0.301 4.619 4.320 -0.004 0.000 0.280 370 K C -0.555 175.919 176.600 -0.209 0.000 1.041 370 K CA -0.599 55.497 56.287 -0.319 0.000 0.905 370 K CB 0.498 32.795 32.500 -0.338 0.000 1.068 370 K HN 0.342 nan 8.250 nan 0.000 0.470 371 L N 6.637 127.728 121.223 -0.220 0.000 2.319 371 L HA 0.169 4.506 4.340 -0.004 0.000 0.280 371 L C 0.940 177.748 176.870 -0.104 0.000 1.099 371 L CA -0.380 54.385 54.840 -0.125 0.000 0.828 371 L CB 0.738 42.756 42.059 -0.068 0.000 1.150 371 L HN 0.741 nan 8.230 nan 0.000 0.442 372 L N 3.000 124.184 121.223 -0.065 0.000 2.286 372 L HA 0.418 4.755 4.340 -0.004 0.000 0.203 372 L C 0.745 177.602 176.870 -0.022 0.000 1.068 372 L CA 0.333 55.146 54.840 -0.045 0.000 0.811 372 L CB 0.041 42.080 42.059 -0.034 0.000 0.989 372 L HN 0.743 nan 8.230 nan 0.000 0.467 373 A N -0.514 122.304 122.820 -0.004 0.000 2.604 373 A HA 0.594 4.911 4.320 -0.004 0.000 0.295 373 A C -1.718 175.891 177.584 0.042 0.000 1.067 373 A CA -0.341 51.705 52.037 0.015 0.000 0.683 373 A CB 1.971 20.980 19.000 0.014 0.000 1.281 373 A HN -0.209 nan 8.150 nan 0.000 0.407 374 V N 3.618 123.563 119.914 0.052 0.000 2.376 374 V HA 0.512 4.629 4.120 -0.004 0.000 0.287 374 V C 0.464 176.608 176.094 0.083 0.000 1.015 374 V CA -0.045 62.303 62.300 0.079 0.000 0.834 374 V CB 0.431 32.302 31.823 0.079 0.000 1.001 374 V HN 1.139 nan 8.190 nan 0.000 0.428 375 N N 4.311 123.088 118.700 0.128 0.000 1.194 375 N HA -0.275 4.463 4.740 -0.004 0.000 0.131 375 N C 1.361 176.915 175.510 0.073 0.000 0.688 375 N CA 2.155 55.289 53.050 0.140 0.000 0.927 375 N CB -1.203 37.369 38.487 0.142 0.000 1.224 375 N HN 0.734 nan 8.380 nan 0.000 0.529 376 S N 0.177 115.908 115.700 0.052 0.000 2.562 376 S HA 0.175 4.643 4.470 -0.004 0.000 0.221 376 S C 0.472 175.083 174.600 0.018 0.000 0.975 376 S CA 0.007 58.222 58.200 0.024 0.000 0.918 376 S CB 0.321 63.532 63.200 0.018 0.000 0.772 376 S HN 0.323 nan 8.310 nan 0.000 0.531 377 V N 2.566 122.494 119.914 0.023 0.000 2.432 377 V HA 0.266 4.384 4.120 -0.004 0.000 0.271 377 V C 0.496 176.596 176.094 0.010 0.000 1.046 377 V CA -0.550 61.758 62.300 0.014 0.000 0.945 377 V CB 1.240 33.071 31.823 0.012 0.000 0.992 377 V HN 0.266 nan 8.190 nan 0.000 0.471 378 S N 4.724 120.426 115.700 0.003 0.000 2.562 378 S HA 0.343 4.810 4.470 -0.004 0.000 0.281 378 S C 0.539 175.136 174.600 -0.006 0.000 1.333 378 S CA -0.363 57.836 58.200 -0.002 0.000 1.052 378 S CB 0.316 63.514 63.200 -0.005 0.000 0.884 378 S HN 0.615 nan 8.310 nan 0.000 0.506 379 L N 3.360 124.576 121.223 -0.013 0.000 2.857 379 L HA 0.356 4.693 4.340 -0.004 0.000 0.249 379 L C 0.335 177.187 176.870 -0.030 0.000 1.172 379 L CA -0.022 54.806 54.840 -0.021 0.000 0.980 379 L CB 0.131 42.176 42.059 -0.023 0.000 1.299 379 L HN 0.618 nan 8.230 nan 0.000 0.535 380 E N 1.461 121.646 120.200 -0.024 0.000 2.229 380 E HA 0.142 4.489 4.350 -0.004 0.000 0.283 380 E C -0.217 176.378 176.600 -0.008 0.000 1.030 380 E CA -0.404 55.982 56.400 -0.023 0.000 0.836 380 E CB 0.693 30.381 29.700 -0.020 0.000 1.068 380 E HN 0.039 nan 8.360 nan 0.000 0.401 381 E N -0.425 119.774 120.200 -0.000 0.000 2.389 381 E HA -0.166 4.181 4.350 -0.004 0.000 0.243 381 E C -0.492 176.116 176.600 0.013 0.000 1.154 381 E CA 0.759 57.166 56.400 0.012 0.000 0.723 381 E CB -2.167 27.540 29.700 0.011 0.000 1.261 381 E HN 0.383 nan 8.360 nan 0.000 0.390 382 V N -2.677 117.244 119.914 0.012 0.000 2.919 382 V HA 0.790 4.907 4.120 -0.004 0.000 0.316 382 V C 1.014 177.126 176.094 0.029 0.000 1.077 382 V CA -0.287 62.021 62.300 0.013 0.000 0.977 382 V CB 2.048 33.871 31.823 -0.001 0.000 1.039 382 V HN 0.248 nan 8.190 nan 0.000 0.441 383 T N -1.026 113.547 114.554 0.033 0.000 2.813 383 T HA 0.168 4.516 4.350 -0.004 0.000 0.297 383 T C 0.953 175.695 174.700 0.070 0.000 1.036 383 T CA 1.082 63.218 62.100 0.060 0.000 1.044 383 T CB 0.333 69.233 68.868 0.054 0.000 0.993 383 T HN 0.994 nan 8.240 nan 0.000 0.535 384 H N 1.283 120.366 119.070 0.021 0.000 2.319 384 H HA -0.026 4.535 4.556 0.008 0.000 0.299 384 H C 2.588 177.923 175.328 0.011 0.000 1.092 384 H CA 3.132 59.191 56.048 0.020 0.000 1.302 384 H CB -0.675 29.102 29.762 0.024 0.000 1.373 384 H HN 0.913 nan 8.280 nan 0.000 0.497 385 E N 0.917 121.164 120.200 0.080 0.000 2.110 385 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 385 E C 2.091 178.670 176.600 -0.036 0.000 0.988 385 E CA 1.463 57.874 56.400 0.018 0.000 0.804 385 E CB -0.632 29.097 29.700 0.048 0.000 0.745 385 E HN 0.834 nan 8.360 nan 0.000 0.458 386 E N -0.332 119.854 120.200 -0.023 0.000 2.077 386 E HA -0.042 4.306 4.350 -0.004 0.000 0.193 386 E C 2.439 179.004 176.600 -0.058 0.000 0.989 386 E CA 1.040 57.422 56.400 -0.030 0.000 0.800 386 E CB -0.172 29.521 29.700 -0.012 0.000 0.746 386 E HN 0.561 nan 8.360 nan 0.000 0.452 387 A N 0.557 123.320 122.820 -0.095 0.000 1.897 387 A HA -0.110 4.207 4.320 -0.004 0.000 0.215 387 A C 2.457 179.954 177.584 -0.144 0.000 1.181 387 A CA 0.924 52.894 52.037 -0.112 0.000 0.620 387 A CB -0.551 18.370 19.000 -0.131 0.000 0.821 387 A HN 0.113 nan 8.150 nan 0.000 0.443 388 V N -0.119 119.662 119.914 -0.221 0.000 2.255 388 V HA -0.269 3.848 4.120 -0.004 0.000 0.247 388 V C 2.769 178.798 176.094 -0.107 0.000 1.051 388 V CA 2.605 64.795 62.300 -0.184 0.000 1.018 388 V CB -1.341 30.377 31.823 -0.175 0.000 0.641 388 V HN 0.601 nan 8.190 nan 0.000 0.445 389 T N 0.339 114.846 114.554 -0.078 0.000 2.665 389 T HA -0.242 4.105 4.350 -0.004 0.000 0.268 389 T C 2.042 176.713 174.700 -0.048 0.000 1.035 389 T CA 1.853 63.922 62.100 -0.052 0.000 1.151 389 T CB -0.523 68.324 68.868 -0.035 0.000 0.862 389 T HN 0.597 nan 8.240 nan 0.000 0.438 390 A N 1.051 123.844 122.820 -0.045 0.000 1.883 390 A HA -0.024 4.293 4.320 -0.004 0.000 0.217 390 A C 2.305 179.872 177.584 -0.029 0.000 1.186 390 A CA 1.374 53.394 52.037 -0.028 0.000 0.624 390 A CB -0.849 18.140 19.000 -0.019 0.000 0.822 390 A HN 0.498 nan 8.150 nan 0.000 0.444 391 L N -0.816 120.377 121.223 -0.050 0.000 2.156 391 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 391 L C 2.730 179.546 176.870 -0.091 0.000 1.095 391 L CA 1.348 56.148 54.840 -0.067 0.000 0.770 391 L CB -0.305 41.682 42.059 -0.120 0.000 0.914 391 L HN 0.245 nan 8.230 nan 0.000 0.439 392 K N -0.760 119.588 120.400 -0.088 0.000 2.167 392 K HA 0.048 4.366 4.320 -0.004 0.000 0.203 392 K C 1.270 177.835 176.600 -0.059 0.000 1.052 392 K CA 0.738 56.977 56.287 -0.081 0.000 0.956 392 K CB -0.371 32.086 32.500 -0.072 0.000 0.735 392 K HN 0.435 nan 8.250 nan 0.000 0.451 393 N N 1.053 119.725 118.700 -0.046 0.000 2.234 393 N HA 0.020 4.757 4.740 -0.004 0.000 0.227 393 N C 0.262 175.755 175.510 -0.028 0.000 1.151 393 N CA 0.212 53.241 53.050 -0.036 0.000 0.865 393 N CB 0.635 39.104 38.487 -0.030 0.000 1.066 393 N HN 0.548 nan 8.380 nan 0.000 0.515 394 T N -0.653 113.886 114.554 -0.025 0.000 2.795 394 T HA 0.145 4.492 4.350 -0.004 0.000 0.314 394 T C 1.125 175.807 174.700 -0.029 0.000 1.069 394 T CA -0.531 61.562 62.100 -0.011 0.000 1.071 394 T CB 0.833 69.704 68.868 0.005 0.000 0.988 394 T HN 0.152 nan 8.240 nan 0.000 0.543 395 S N 1.123 116.808 115.700 -0.025 0.000 2.617 395 S HA 0.110 4.577 4.470 -0.004 0.000 0.255 395 S C 0.771 175.307 174.600 -0.107 0.000 1.318 395 S CA -0.554 57.604 58.200 -0.069 0.000 0.978 395 S CB 0.212 63.383 63.200 -0.048 0.000 0.961 395 S HN 0.753 nan 8.310 nan 0.000 0.582 396 D N 0.009 120.263 120.400 -0.245 0.000 2.117 396 D HA 0.000 4.638 4.640 -0.004 0.000 0.197 396 D C -0.137 176.067 176.300 -0.160 0.000 0.987 396 D CA 1.304 55.108 54.000 -0.327 0.000 0.829 396 D CB -0.246 40.143 40.800 -0.685 0.000 0.961 396 D HN 0.451 nan 8.370 nan 0.000 0.460 397 F N 0.647 120.569 119.950 -0.048 0.000 2.404 397 F HA 0.359 4.883 4.527 -0.005 0.000 0.354 397 F C 0.310 176.032 175.800 -0.130 0.000 1.122 397 F CA -1.162 56.776 58.000 -0.103 0.000 1.080 397 F CB 1.409 40.346 39.000 -0.104 0.000 1.131 397 F HN -0.414 nan 8.300 nan 0.000 0.471 398 V N 4.280 124.198 119.914 0.007 0.000 2.540 398 V HA 0.361 4.479 4.120 -0.004 0.000 0.302 398 V C -1.130 174.869 176.094 -0.159 0.000 1.035 398 V CA -1.102 61.188 62.300 -0.017 0.000 0.873 398 V CB 1.857 33.707 31.823 0.045 0.000 0.992 398 V HN 0.502 nan 8.190 nan 0.000 0.428 399 Y N 4.814 125.155 120.300 0.068 0.000 2.417 399 Y HA 0.585 5.132 4.550 -0.005 0.000 0.336 399 Y C -0.190 175.732 175.900 0.036 0.000 0.961 399 Y CA -0.497 57.628 58.100 0.042 0.000 1.215 399 Y CB 1.624 40.102 38.460 0.030 0.000 1.120 399 Y HN 0.501 nan 8.280 nan 0.000 0.499 400 L N 5.319 126.630 121.223 0.145 0.000 2.265 400 L HA 0.463 4.800 4.340 -0.004 0.000 0.289 400 L C -0.777 176.129 176.870 0.060 0.000 1.033 400 L CA -0.683 54.212 54.840 0.091 0.000 0.814 400 L CB 0.523 42.618 42.059 0.062 0.000 1.203 400 L HN 0.412 nan 8.230 nan 0.000 0.423 401 K N 4.740 125.167 120.400 0.045 0.000 2.201 401 K HA 0.653 4.970 4.320 -0.004 0.000 0.278 401 K C -0.882 175.707 176.600 -0.017 0.000 1.027 401 K CA -0.574 55.722 56.287 0.016 0.000 0.909 401 K CB 1.687 34.194 32.500 0.012 0.000 1.062 401 K HN 0.543 nan 8.250 nan 0.000 0.465 402 V N -1.208 118.689 119.914 -0.029 0.000 3.040 402 V HA 0.874 4.991 4.120 -0.004 0.000 0.312 402 V C -1.151 174.921 176.094 -0.037 0.000 1.115 402 V CA -1.082 61.187 62.300 -0.052 0.000 0.998 402 V CB 1.879 33.655 31.823 -0.079 0.000 1.042 402 V HN 0.753 nan 8.190 nan 0.000 0.433 403 A N 2.803 125.598 122.820 -0.041 0.000 2.304 403 A HA 0.803 5.121 4.320 -0.004 0.000 0.314 403 A C -0.272 177.314 177.584 0.003 0.000 1.187 403 A CA -0.812 51.215 52.037 -0.017 0.000 0.810 403 A CB 0.927 19.918 19.000 -0.015 0.000 1.183 403 A HN 0.756 nan 8.150 nan 0.000 0.487 404 K N 3.767 124.173 120.400 0.011 0.000 2.349 404 K HA 0.319 4.636 4.320 -0.004 0.000 0.288 404 K C -2.409 174.217 176.600 0.044 0.000 1.058 404 K CA -1.874 54.428 56.287 0.025 0.000 0.953 404 K CB 0.426 32.935 32.500 0.014 0.000 0.997 404 K HN 0.551 nan 8.250 nan 0.000 0.477 405 P HA 0.015 nan 4.420 nan 0.000 0.272 405 P C 0.472 177.801 177.300 0.049 0.000 1.223 405 P CA -0.118 63.031 63.100 0.082 0.000 0.784 405 P CB 0.909 32.672 31.700 0.104 0.000 0.923 406 T N -0.410 114.170 114.554 0.043 0.000 3.033 406 T HA 0.044 4.391 4.350 -0.004 0.000 0.248 406 T C 1.045 175.757 174.700 0.021 0.000 1.040 406 T CA 0.894 63.010 62.100 0.027 0.000 1.133 406 T CB -0.308 68.574 68.868 0.023 0.000 0.895 406 T HN 0.631 nan 8.240 nan 0.000 0.465 407 S N 0.000 115.712 115.700 0.020 0.000 2.498 407 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 407 S CA 0.000 58.206 58.200 0.009 0.000 1.107 407 S CB 0.000 63.203 63.200 0.005 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517