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 1ltr_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.242 nan 4.420 nan 0.000 0.269 2 P C -0.248 177.054 177.300 0.005 0.000 1.215 2 P CA 0.120 63.224 63.100 0.007 0.000 0.780 2 P CB 0.683 32.392 31.700 0.014 0.000 0.898 3 Q N -0.471 119.329 119.800 0.000 0.000 2.247 3 Q HA 0.205 4.545 4.340 -0.000 0.000 0.211 3 Q C 0.553 176.550 176.000 -0.005 0.000 0.861 3 Q CA -0.019 55.783 55.803 -0.001 0.000 0.949 3 Q CB 0.704 29.441 28.738 -0.001 0.000 1.115 3 Q HN 0.457 nan 8.270 nan 0.000 0.507 4 S N -0.412 115.284 115.700 -0.008 0.000 2.588 4 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 4 S C 0.209 174.796 174.600 -0.022 0.000 1.130 4 S CA -0.735 57.456 58.200 -0.015 0.000 0.855 4 S CB 1.515 64.705 63.200 -0.017 0.000 1.116 4 S HN 0.308 nan 8.310 nan 0.000 0.472 5 I N 2.542 123.091 120.570 -0.036 0.000 2.439 5 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 5 I C 1.737 177.818 176.117 -0.059 0.000 1.139 5 I CA 1.605 62.872 61.300 -0.054 0.000 1.438 5 I CB -0.201 37.754 38.000 -0.074 0.000 1.085 5 I HN 0.785 nan 8.210 nan 0.000 0.427 6 T N 0.295 114.818 114.554 -0.050 0.000 2.737 6 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 6 T C 1.707 176.389 174.700 -0.030 0.000 1.038 6 T CA 1.443 63.513 62.100 -0.050 0.000 1.144 6 T CB -0.247 68.596 68.868 -0.042 0.000 0.866 6 T HN 0.424 nan 8.240 nan 0.000 0.434 7 E N 0.525 120.714 120.200 -0.019 0.000 2.085 7 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 7 E C 2.174 178.778 176.600 0.007 0.000 0.994 7 E CA 0.835 57.231 56.400 -0.008 0.000 0.801 7 E CB -0.236 29.460 29.700 -0.006 0.000 0.743 7 E HN 0.360 nan 8.360 nan 0.000 0.453 8 L N 0.129 121.361 121.223 0.014 0.000 2.056 8 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 8 L C 2.498 179.441 176.870 0.122 0.000 1.078 8 L CA 1.116 55.994 54.840 0.064 0.000 0.749 8 L CB -0.203 41.882 42.059 0.043 0.000 0.901 8 L HN 0.227 nan 8.230 nan 0.000 0.433 9 c N -0.542 118.077 118.600 0.032 0.000 2.422 9 c HA -0.116 4.453 4.570 -0.000 0.000 0.279 9 c C 2.978 177.114 174.090 0.077 0.000 1.305 9 c CA 1.319 57.656 56.329 0.014 0.000 1.757 9 c CB -0.864 41.586 42.510 -0.100 0.000 1.962 9 c HN 0.653 nan 8.230 nan 0.000 0.499 10 S N 0.347 116.070 115.700 0.039 0.000 2.469 10 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 10 S C 1.468 176.087 174.600 0.031 0.000 0.998 10 S CA 1.111 59.329 58.200 0.030 0.000 0.957 10 S CB -0.374 62.829 63.200 0.006 0.000 0.764 10 S HN 0.735 nan 8.310 nan 0.000 0.514 11 E N -0.572 119.627 120.200 -0.001 0.000 2.435 11 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 11 E C -0.550 175.850 176.600 -0.334 0.000 1.029 11 E CA 0.430 56.721 56.400 -0.180 0.000 0.865 11 E CB 0.167 29.677 29.700 -0.317 0.000 0.833 11 E HN 0.532 nan 8.360 nan 0.000 0.510 12 Y N -0.217 120.106 120.300 0.037 0.000 2.528 12 Y HA 0.276 4.826 4.550 -0.000 0.000 0.335 12 Y C 0.423 176.453 175.900 0.217 0.000 1.093 12 Y CA -1.174 56.965 58.100 0.066 0.000 1.134 12 Y CB 0.863 39.380 38.460 0.095 0.000 1.253 12 Y HN -0.050 nan 8.280 nan 0.000 0.478 13 H N 0.566 119.808 119.070 0.286 0.000 2.481 13 H HA 0.267 4.823 4.556 -0.000 0.000 0.339 13 H C 0.140 175.627 175.328 0.266 0.000 1.131 13 H CA -1.335 54.831 56.048 0.197 0.000 1.301 13 H CB 0.623 30.472 29.762 0.144 0.000 1.476 13 H HN 0.689 nan 8.280 nan 0.000 0.529 14 N N -1.622 117.265 118.700 0.312 0.000 2.828 14 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 14 N C -0.464 175.197 175.510 0.251 0.000 1.044 14 N CA 1.087 54.302 53.050 0.276 0.000 0.851 14 N CB -1.107 37.574 38.487 0.324 0.000 1.136 14 N HN 0.764 nan 8.380 nan 0.000 0.572 15 T N -2.638 111.995 114.554 0.131 0.000 2.944 15 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 15 T C -0.282 174.343 174.700 -0.125 0.000 1.010 15 T CA -0.598 61.443 62.100 -0.099 0.000 1.025 15 T CB 2.580 71.318 68.868 -0.217 0.000 1.079 15 T HN 0.129 nan 8.240 nan 0.000 0.516 16 Q N 0.386 120.028 119.800 -0.264 0.000 2.403 16 Q HA 0.448 4.788 4.340 -0.000 0.000 0.267 16 Q C -1.979 173.684 176.000 -0.562 0.000 0.991 16 Q CA -0.633 54.937 55.803 -0.388 0.000 0.906 16 Q CB 1.340 29.797 28.738 -0.469 0.000 1.422 16 Q HN 0.752 nan 8.270 nan 0.000 0.400 17 I N 4.291 124.590 120.570 -0.452 0.000 2.395 17 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 17 I C -0.701 175.186 176.117 -0.384 0.000 1.023 17 I CA -0.319 60.768 61.300 -0.356 0.000 1.350 17 I CB 0.392 38.279 38.000 -0.188 0.000 1.409 17 I HN 0.647 nan 8.210 nan 0.000 0.507 18 Y N 3.511 123.754 120.300 -0.095 0.000 2.331 18 Y HA 0.251 4.801 4.550 -0.000 0.000 0.334 18 Y C 0.643 176.473 175.900 -0.116 0.000 0.960 18 Y CA -1.119 56.941 58.100 -0.067 0.000 1.130 18 Y CB 1.633 40.090 38.460 -0.004 0.000 1.164 18 Y HN 0.375 nan 8.280 nan 0.000 0.458 19 T N 5.667 120.278 114.554 0.094 0.000 2.855 19 T HA 0.148 4.498 4.350 -0.000 0.000 0.290 19 T C 1.519 176.184 174.700 -0.057 0.000 0.941 19 T CA -0.050 62.046 62.100 -0.006 0.000 1.030 19 T CB -0.022 68.847 68.868 0.001 0.000 0.935 19 T HN 0.421 nan 8.240 nan 0.000 0.564 20 I N 2.474 122.956 120.570 -0.147 0.000 2.235 20 I HA -0.017 4.153 4.170 -0.000 0.000 0.241 20 I C 1.625 177.636 176.117 -0.177 0.000 1.085 20 I CA 0.592 61.724 61.300 -0.280 0.000 1.378 20 I CB -1.352 36.323 38.000 -0.541 0.000 1.076 20 I HN 0.619 nan 8.210 nan 0.000 0.415 21 N N 2.277 120.906 118.700 -0.118 0.000 2.698 21 N HA -0.250 4.490 4.740 -0.000 0.000 0.258 21 N C -0.645 174.846 175.510 -0.032 0.000 0.978 21 N CA 0.997 54.010 53.050 -0.061 0.000 0.777 21 N CB -0.754 37.707 38.487 -0.042 0.000 0.907 21 N HN 0.620 nan 8.380 nan 0.000 0.543 22 D N -1.335 119.057 120.400 -0.013 0.000 2.653 22 D HA 0.293 4.933 4.640 -0.000 0.000 0.258 22 D C -1.050 175.368 176.300 0.197 0.000 1.252 22 D CA -0.669 53.379 54.000 0.080 0.000 0.777 22 D CB 0.768 41.633 40.800 0.109 0.000 1.339 22 D HN 0.351 nan 8.370 nan 0.000 0.422 23 K N 1.270 121.795 120.400 0.209 0.000 2.126 23 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 23 K C 0.042 176.837 176.600 0.325 0.000 1.007 23 K CA -0.708 55.713 56.287 0.223 0.000 0.928 23 K CB 0.893 33.450 32.500 0.095 0.000 1.013 23 K HN 0.412 nan 8.250 nan 0.000 0.473 24 I N 2.986 123.687 120.570 0.219 0.000 2.618 24 I HA -0.119 4.050 4.170 -0.000 0.000 0.284 24 I C 1.255 177.407 176.117 0.059 0.000 1.146 24 I CA -0.254 61.013 61.300 -0.054 0.000 1.425 24 I CB 0.585 38.627 38.000 0.069 0.000 1.383 24 I HN 0.683 nan 8.210 nan 0.000 0.562 25 L N 6.329 127.497 121.223 -0.090 0.000 2.102 25 L HA 0.047 4.387 4.340 -0.000 0.000 0.202 25 L C 0.978 177.901 176.870 0.087 0.000 1.076 25 L CA 1.358 56.221 54.840 0.037 0.000 0.761 25 L CB 0.002 42.063 42.059 0.004 0.000 0.921 25 L HN 0.756 nan 8.230 nan 0.000 0.444 26 S N -2.013 113.645 115.700 -0.070 0.000 2.549 26 S HA 0.449 4.919 4.470 -0.000 0.000 0.280 26 S C -1.230 173.193 174.600 -0.294 0.000 1.109 26 S CA -0.588 57.524 58.200 -0.146 0.000 0.905 26 S CB 1.336 64.467 63.200 -0.115 0.000 1.081 26 S HN 0.179 nan 8.310 nan 0.000 0.477 27 Y N 1.662 121.569 120.300 -0.655 0.000 2.326 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.331 27 Y C -0.851 174.838 175.900 -0.353 0.000 0.962 27 Y CA -0.156 57.590 58.100 -0.589 0.000 1.167 27 Y CB 1.844 39.707 38.460 -0.994 0.000 1.148 27 Y HN 0.842 nan 8.280 nan 0.000 0.463 28 T N 6.585 120.708 114.554 -0.718 0.000 2.824 28 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 28 T C -1.384 172.914 174.700 -0.670 0.000 0.993 28 T CA -0.777 61.009 62.100 -0.524 0.000 0.967 28 T CB 1.318 70.013 68.868 -0.288 0.000 0.960 28 T HN 0.685 nan 8.240 nan 0.000 0.441 29 E N 1.840 121.761 120.200 -0.465 0.000 2.256 29 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 29 E C -1.324 175.190 176.600 -0.142 0.000 0.877 29 E CA -0.545 55.666 56.400 -0.316 0.000 0.757 29 E CB 1.545 31.126 29.700 -0.198 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 3.941 119.580 115.700 -0.103 0.000 2.513 30 S HA 0.438 4.908 4.470 -0.000 0.000 0.299 30 S C 0.153 174.734 174.600 -0.032 0.000 1.087 30 S CA -0.639 57.526 58.200 -0.059 0.000 1.012 30 S CB 0.934 64.100 63.200 -0.057 0.000 1.044 30 S HN 0.669 nan 8.310 nan 0.000 0.485 31 M N 3.356 122.944 119.600 -0.020 0.000 2.416 31 M HA 0.603 5.083 4.480 -0.000 0.000 0.337 31 M C 0.286 176.581 176.300 -0.008 0.000 1.074 31 M CA -0.584 54.711 55.300 -0.009 0.000 0.968 31 M CB 0.394 32.993 32.600 -0.001 0.000 1.472 31 M HN 0.471 nan 8.290 nan 0.000 0.539 32 A N 1.725 124.537 122.820 -0.013 0.000 2.477 32 A HA 0.589 4.909 4.320 -0.000 0.000 0.246 32 A C 0.881 178.461 177.584 -0.008 0.000 1.078 32 A CA 0.093 52.124 52.037 -0.011 0.000 0.770 32 A CB -0.276 18.715 19.000 -0.015 0.000 1.011 32 A HN 0.631 nan 8.150 nan 0.000 0.494 33 G N 0.952 109.749 108.800 -0.006 0.000 2.178 33 G HA2 0.304 4.264 3.960 -0.000 0.000 0.244 33 G HA3 0.304 4.264 3.960 -0.000 0.000 0.244 33 G C 0.619 175.517 174.900 -0.004 0.000 1.213 33 G CA 0.613 45.710 45.100 -0.004 0.000 0.912 33 G HN 1.043 nan 8.290 nan 0.000 0.474 34 K N 0.092 120.491 120.400 -0.002 0.000 3.547 34 K HA -0.156 4.164 4.320 -0.000 0.000 0.309 34 K C 0.940 177.539 176.600 -0.002 0.000 1.324 34 K CA 1.310 57.596 56.287 -0.001 0.000 0.988 34 K CB -0.428 32.070 32.500 -0.003 0.000 1.261 34 K HN 0.460 nan 8.250 nan 0.000 0.444 35 R N 1.004 121.501 120.500 -0.005 0.000 2.698 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.422 35 R C -1.076 175.217 176.300 -0.011 0.000 1.073 35 R CA -0.123 55.972 56.100 -0.008 0.000 1.054 35 R CB 0.649 30.941 30.300 -0.015 0.000 1.373 35 R HN 0.156 nan 8.270 nan 0.000 0.593 36 E N 2.351 122.548 120.200 -0.004 0.000 1.791 36 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 36 E C 0.657 177.254 176.600 -0.005 0.000 1.213 36 E CA 0.205 56.602 56.400 -0.006 0.000 0.991 36 E CB 0.249 29.950 29.700 0.001 0.000 1.068 36 E HN 0.284 nan 8.360 nan 0.000 0.417 37 M N -1.171 118.416 119.600 -0.021 0.000 2.779 37 M HA 0.715 5.195 4.480 -0.000 0.000 0.277 37 M C -1.226 175.034 176.300 -0.066 0.000 1.284 37 M CA -1.263 54.023 55.300 -0.022 0.000 0.801 37 M CB 1.597 34.190 32.600 -0.012 0.000 1.712 37 M HN -0.047 nan 8.290 nan 0.000 0.453 38 V N 1.514 121.387 119.914 -0.068 0.000 2.709 38 V HA 0.621 4.741 4.120 -0.000 0.000 0.308 38 V C -1.003 175.017 176.094 -0.123 0.000 1.062 38 V CA -0.486 61.717 62.300 -0.161 0.000 0.901 38 V CB 2.218 33.976 31.823 -0.108 0.000 1.003 38 V HN 0.717 nan 8.190 nan 0.000 0.425 39 I N 5.986 126.430 120.570 -0.209 0.000 2.465 39 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 39 I C -0.567 175.452 176.117 -0.163 0.000 1.014 39 I CA -0.598 60.628 61.300 -0.124 0.000 1.093 39 I CB 1.865 39.792 38.000 -0.122 0.000 1.267 39 I HN 0.591 nan 8.210 nan 0.000 0.431 40 I N 2.662 123.200 120.570 -0.053 0.000 2.608 40 I HA 0.822 4.992 4.170 -0.000 0.000 0.295 40 I C -0.373 175.664 176.117 -0.133 0.000 1.049 40 I CA -0.344 60.888 61.300 -0.113 0.000 1.063 40 I CB 2.371 40.338 38.000 -0.054 0.000 1.248 40 I HN 0.577 nan 8.210 nan 0.000 0.424 41 T N 1.079 115.453 114.554 -0.300 0.000 2.906 41 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 41 T C -0.940 173.482 174.700 -0.463 0.000 1.075 41 T CA -0.532 61.425 62.100 -0.238 0.000 1.005 41 T CB 1.722 70.515 68.868 -0.126 0.000 1.136 41 T HN 0.473 nan 8.240 nan 0.000 0.498 42 F N 0.712 120.699 119.950 0.062 0.000 2.598 42 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 42 F C 1.746 177.566 175.800 0.034 0.000 1.057 42 F CA -1.446 56.600 58.000 0.076 0.000 0.957 42 F CB 1.996 41.062 39.000 0.110 0.000 1.278 42 F HN 0.796 nan 8.300 nan 0.000 0.484 43 K N -1.000 119.528 120.400 0.214 0.000 2.442 43 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 43 K C 1.251 177.908 176.600 0.094 0.000 1.044 43 K CA 1.671 58.027 56.287 0.115 0.000 0.948 43 K CB -0.377 32.179 32.500 0.093 0.000 0.762 43 K HN 0.608 nan 8.250 nan 0.000 0.472 44 S N -0.332 115.444 115.700 0.127 0.000 2.555 44 S HA 0.114 4.584 4.470 -0.000 0.000 0.230 44 S C 1.582 176.199 174.600 0.029 0.000 0.978 44 S CA 0.437 58.676 58.200 0.064 0.000 0.934 44 S CB -0.223 63.008 63.200 0.052 0.000 0.766 44 S HN 0.681 nan 8.310 nan 0.000 0.533 45 G N 0.844 109.669 108.800 0.042 0.000 2.234 45 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.235 45 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.235 45 G C 0.317 175.182 174.900 -0.059 0.000 0.997 45 G CA -0.123 44.969 45.100 -0.013 0.000 0.623 45 G HN 1.379 nan 8.290 nan 0.000 0.514 46 A N 0.482 123.273 122.820 -0.048 0.000 2.546 46 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 46 A C 0.536 177.952 177.584 -0.280 0.000 1.063 46 A CA 1.716 53.616 52.037 -0.227 0.000 0.757 46 A CB 0.209 19.132 19.000 -0.129 0.000 0.991 46 A HN 0.901 nan 8.150 nan 0.000 0.503 47 T N 2.629 116.817 114.554 -0.611 0.000 2.881 47 T HA 0.650 4.999 4.350 -0.000 0.000 0.290 47 T C -0.956 173.354 174.700 -0.651 0.000 1.000 47 T CA 0.031 61.872 62.100 -0.431 0.000 0.978 47 T CB 0.475 69.210 68.868 -0.221 0.000 0.997 47 T HN 0.407 nan 8.240 nan 0.000 0.443 48 F N 1.423 121.433 119.950 0.100 0.000 2.640 48 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 48 F C 0.138 175.978 175.800 0.067 0.000 1.077 48 F CA -1.094 56.974 58.000 0.114 0.000 0.965 48 F CB 1.922 41.032 39.000 0.183 0.000 1.351 48 F HN 0.503 nan 8.300 nan 0.000 0.487 49 Q N -0.618 119.358 119.800 0.294 0.000 2.501 49 Q HA 0.809 5.149 4.340 -0.000 0.000 0.288 49 Q C -2.214 173.888 176.000 0.170 0.000 1.051 49 Q CA -1.115 54.787 55.803 0.164 0.000 0.788 49 Q CB 2.551 31.355 28.738 0.110 0.000 1.469 49 Q HN 0.409 nan 8.270 nan 0.000 0.416 50 V N 2.511 122.493 119.914 0.113 0.000 2.266 50 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 50 V C -0.243 175.907 176.094 0.094 0.000 1.032 50 V CA -0.593 61.774 62.300 0.111 0.000 0.806 50 V CB 0.478 32.346 31.823 0.074 0.000 1.052 50 V HN 0.845 nan 8.190 nan 0.000 0.449 51 E N 3.529 123.810 120.200 0.135 0.000 2.436 51 E HA 0.206 4.556 4.350 -0.000 0.000 0.262 51 E C -0.243 176.429 176.600 0.121 0.000 1.063 51 E CA -0.655 55.819 56.400 0.124 0.000 0.944 51 E CB 0.706 30.488 29.700 0.136 0.000 0.950 51 E HN 0.308 nan 8.360 nan 0.000 0.444 52 V N 3.639 123.604 119.914 0.085 0.000 2.584 52 V HA -0.006 4.114 4.120 -0.000 0.000 0.303 52 V C -1.867 174.307 176.094 0.133 0.000 1.035 52 V CA -0.859 61.483 62.300 0.070 0.000 1.172 52 V CB -0.237 31.609 31.823 0.039 0.000 0.896 52 V HN 0.726 nan 8.190 nan 0.000 0.486 53 P HA 0.254 nan 4.420 nan 0.000 0.260 53 P C 0.360 177.775 177.300 0.191 0.000 1.185 53 P CA 0.788 64.002 63.100 0.191 0.000 0.763 53 P CB 0.512 32.243 31.700 0.052 0.000 0.776 54 G N 0.867 109.825 108.800 0.263 0.000 2.947 54 G HA2 0.265 4.225 3.960 -0.000 0.000 0.293 54 G HA3 0.265 4.225 3.960 -0.000 0.000 0.293 54 G C 0.622 175.504 174.900 -0.030 0.000 1.243 54 G CA -0.431 44.691 45.100 0.037 0.000 0.802 54 G HN 0.209 nan 8.290 nan 0.000 0.560 55 S N 0.515 116.167 115.700 -0.080 0.000 2.474 55 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 55 S C 2.079 176.596 174.600 -0.139 0.000 0.997 55 S CA 1.538 59.689 58.200 -0.082 0.000 0.949 55 S CB -0.052 63.107 63.200 -0.069 0.000 0.766 55 S HN 0.653 nan 8.310 nan 0.000 0.517 56 Q N 0.948 120.579 119.800 -0.281 0.000 2.403 56 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 56 Q C -0.537 175.240 176.000 -0.371 0.000 0.932 56 Q CA 0.599 56.184 55.803 -0.364 0.000 0.945 56 Q CB -0.237 28.207 28.738 -0.490 0.000 1.045 56 Q HN 0.510 nan 8.270 nan 0.000 0.511 57 H N 1.902 120.920 119.070 -0.086 0.000 2.504 57 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 57 H C 0.462 175.772 175.328 -0.029 0.000 1.055 57 H CA -1.006 55.006 56.048 -0.061 0.000 1.231 57 H CB 1.209 30.942 29.762 -0.047 0.000 1.417 57 H HN 0.233 nan 8.280 nan 0.000 0.472 58 I N -0.820 119.817 120.570 0.111 0.000 2.945 58 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 58 I C 0.697 176.851 176.117 0.062 0.000 1.093 58 I CA -0.508 60.832 61.300 0.067 0.000 1.336 58 I CB 0.839 38.873 38.000 0.056 0.000 1.435 58 I HN 0.224 nan 8.210 nan 0.000 0.593 59 D N 1.826 122.251 120.400 0.042 0.000 2.351 59 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 59 D C 1.981 178.296 176.300 0.026 0.000 0.968 59 D CA 1.022 55.040 54.000 0.031 0.000 0.899 59 D CB 0.079 40.893 40.800 0.023 0.000 0.907 59 D HN 0.632 nan 8.370 nan 0.000 0.514 60 S N -0.076 115.643 115.700 0.033 0.000 2.436 60 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 60 S C 1.783 176.399 174.600 0.026 0.000 1.014 60 S CA 0.368 58.586 58.200 0.030 0.000 0.950 60 S CB 0.063 63.286 63.200 0.039 0.000 0.784 60 S HN 0.334 nan 8.310 nan 0.000 0.504 61 Q N 0.909 120.727 119.800 0.029 0.000 2.297 61 Q HA 0.050 4.390 4.340 -0.000 0.000 0.204 61 Q C 1.939 177.914 176.000 -0.042 0.000 0.962 61 Q CA 0.627 56.433 55.803 0.005 0.000 0.879 61 Q CB -0.048 28.702 28.738 0.020 0.000 0.947 61 Q HN 0.427 nan 8.270 nan 0.000 0.462 62 K N 0.896 121.281 120.400 -0.026 0.000 2.034 62 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 62 K C 1.871 178.452 176.600 -0.032 0.000 1.051 62 K CA 1.573 57.839 56.287 -0.035 0.000 0.931 62 K CB 0.083 32.578 32.500 -0.008 0.000 0.715 62 K HN 0.049 nan 8.250 nan 0.000 0.446 63 K N -0.504 119.888 120.400 -0.014 0.000 2.155 63 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 63 K C 2.106 178.701 176.600 -0.009 0.000 1.052 63 K CA 0.870 57.153 56.287 -0.007 0.000 0.948 63 K CB 0.011 32.512 32.500 0.002 0.000 0.728 63 K HN 0.143 nan 8.250 nan 0.000 0.448 64 A N 1.649 124.462 122.820 -0.011 0.000 1.902 64 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 64 A C 2.087 179.660 177.584 -0.018 0.000 1.181 64 A CA 1.241 53.274 52.037 -0.007 0.000 0.623 64 A CB -0.542 18.460 19.000 0.004 0.000 0.818 64 A HN 0.153 nan 8.150 nan 0.000 0.443 65 I N -0.391 120.147 120.570 -0.052 0.000 2.179 65 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 65 I C 2.438 178.540 176.117 -0.025 0.000 1.088 65 I CA 1.279 62.538 61.300 -0.068 0.000 1.357 65 I CB -0.373 37.534 38.000 -0.155 0.000 1.051 65 I HN 0.277 nan 8.210 nan 0.000 0.409 66 E N 0.592 120.780 120.200 -0.020 0.000 2.110 66 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 66 E C 2.143 178.751 176.600 0.014 0.000 0.988 66 E CA 1.046 57.447 56.400 0.001 0.000 0.804 66 E CB -0.419 29.282 29.700 0.001 0.000 0.745 66 E HN 0.449 nan 8.360 nan 0.000 0.458 67 R N 0.168 120.674 120.500 0.009 0.000 2.075 67 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 67 R C 2.296 178.609 176.300 0.022 0.000 1.126 67 R CA 1.469 57.577 56.100 0.014 0.000 0.963 67 R CB -0.173 30.133 30.300 0.009 0.000 0.858 67 R HN 0.051 nan 8.270 nan 0.000 0.435 68 M N 1.281 120.894 119.600 0.021 0.000 2.117 68 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 68 M C 1.562 177.896 176.300 0.058 0.000 1.065 68 M CA 1.830 57.149 55.300 0.032 0.000 1.114 68 M CB -0.034 32.583 32.600 0.029 0.000 1.361 68 M HN 0.020 nan 8.290 nan 0.000 0.408 69 K N -0.408 120.029 120.400 0.061 0.000 2.148 69 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 69 K C 1.551 178.217 176.600 0.109 0.000 1.050 69 K CA 1.283 57.630 56.287 0.100 0.000 0.942 69 K CB -0.259 32.289 32.500 0.081 0.000 0.724 69 K HN 0.377 nan 8.250 nan 0.000 0.446 70 D N 0.200 120.638 120.400 0.064 0.000 2.117 70 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 70 D C 1.796 178.115 176.300 0.032 0.000 0.982 70 D CA 1.232 55.257 54.000 0.042 0.000 0.828 70 D CB -0.190 40.625 40.800 0.026 0.000 0.967 70 D HN 0.091 nan 8.370 nan 0.000 0.464 71 T N 1.145 115.722 114.554 0.039 0.000 2.777 71 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 71 T C 2.224 176.954 174.700 0.051 0.000 1.040 71 T CA 0.497 62.618 62.100 0.035 0.000 1.141 71 T CB -0.191 68.697 68.868 0.032 0.000 0.868 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.546 121.824 121.223 0.091 0.000 2.083 72 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 72 L C 2.858 179.776 176.870 0.080 0.000 1.083 72 L CA 1.305 56.230 54.840 0.141 0.000 0.752 72 L CB -0.501 41.691 42.059 0.220 0.000 0.899 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 R N 0.471 120.952 120.500 -0.031 0.000 2.073 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 73 R C 2.298 178.485 176.300 -0.188 0.000 1.134 73 R CA 1.688 57.547 56.100 -0.402 0.000 0.952 73 R CB -0.259 29.832 30.300 -0.349 0.000 0.850 73 R HN 0.191 nan 8.270 nan 0.000 0.433 74 I N 0.871 121.393 120.570 -0.080 0.000 2.439 74 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 74 I C 1.617 177.715 176.117 -0.033 0.000 1.139 74 I CA 1.589 62.858 61.300 -0.052 0.000 1.438 74 I CB -0.136 37.846 38.000 -0.029 0.000 1.085 74 I HN 0.170 nan 8.210 nan 0.000 0.427 75 T N -0.434 114.121 114.554 0.002 0.000 2.777 75 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 75 T C 1.706 176.418 174.700 0.020 0.000 1.040 75 T CA 1.881 63.995 62.100 0.023 0.000 1.141 75 T CB -0.524 68.385 68.868 0.067 0.000 0.868 75 T HN 0.475 nan 8.240 nan 0.000 0.444 76 Y N 1.968 122.223 120.300 -0.075 0.000 2.114 76 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 76 Y C 2.002 177.848 175.900 -0.091 0.000 1.143 76 Y CA 1.199 59.249 58.100 -0.083 0.000 1.135 76 Y CB -0.648 37.731 38.460 -0.134 0.000 0.980 76 Y HN 0.100 nan 8.280 nan 0.000 0.499 77 L N -0.185 120.898 121.223 -0.233 0.000 2.079 77 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 77 L C 2.302 179.033 176.870 -0.232 0.000 1.081 77 L CA 2.019 56.696 54.840 -0.272 0.000 0.752 77 L CB -1.043 40.950 42.059 -0.110 0.000 0.896 77 L HN 0.440 nan 8.230 nan 0.000 0.433 78 T N -4.205 110.255 114.554 -0.156 0.000 3.129 78 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 78 T C 0.628 175.259 174.700 -0.115 0.000 1.117 78 T CA -0.177 61.857 62.100 -0.110 0.000 1.034 78 T CB -0.158 68.671 68.868 -0.064 0.000 0.968 78 T HN 0.390 nan 8.240 nan 0.000 0.526 79 E N 0.870 120.968 120.200 -0.169 0.000 2.440 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.246 79 E C -0.759 175.807 176.600 -0.058 0.000 1.165 79 E CA 0.418 56.739 56.400 -0.133 0.000 0.726 79 E CB -2.156 27.468 29.700 -0.127 0.000 1.271 79 E HN 0.540 nan 8.360 nan 0.000 0.397 80 T N 1.093 115.624 114.554 -0.037 0.000 2.869 80 T HA 0.126 4.476 4.350 -0.000 0.000 0.295 80 T C 0.418 175.129 174.700 0.019 0.000 0.987 80 T CA -0.338 61.752 62.100 -0.016 0.000 1.109 80 T CB 1.184 70.043 68.868 -0.014 0.000 0.932 80 T HN 0.061 nan 8.240 nan 0.000 0.518 81 K N 3.602 124.005 120.400 0.006 0.000 2.379 81 K HA 0.240 4.560 4.320 -0.000 0.000 0.284 81 K C -0.237 176.378 176.600 0.025 0.000 1.044 81 K CA -0.144 56.158 56.287 0.025 0.000 0.974 81 K CB 0.319 32.813 32.500 -0.009 0.000 0.962 81 K HN 0.557 nan 8.250 nan 0.000 0.474 82 I N 3.578 124.188 120.570 0.066 0.000 2.365 82 I HA -0.036 4.134 4.170 -0.000 0.000 0.291 82 I C 1.094 177.189 176.117 -0.037 0.000 1.004 82 I CA -0.202 61.118 61.300 0.034 0.000 1.311 82 I CB 1.428 39.492 38.000 0.106 0.000 1.401 82 I HN 0.735 nan 8.210 nan 0.000 0.491 83 D N 5.372 125.740 120.400 -0.054 0.000 2.178 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 83 D C 0.243 176.486 176.300 -0.096 0.000 0.992 83 D CA 1.484 55.443 54.000 -0.069 0.000 0.895 83 D CB 0.493 41.259 40.800 -0.057 0.000 1.031 83 D HN 0.387 nan 8.370 nan 0.000 0.453 84 K N -0.597 119.745 120.400 -0.097 0.000 2.350 84 K HA 0.640 4.960 4.320 -0.000 0.000 0.241 84 K C -1.053 175.455 176.600 -0.154 0.000 0.994 84 K CA -0.786 55.431 56.287 -0.116 0.000 0.839 84 K CB 2.541 34.985 32.500 -0.093 0.000 1.244 84 K HN 0.025 nan 8.250 nan 0.000 0.443 85 L N 1.513 122.621 121.223 -0.191 0.000 2.441 85 L HA 0.322 4.662 4.340 -0.000 0.000 0.270 85 L C -1.098 175.613 176.870 -0.264 0.000 0.973 85 L CA -0.904 53.777 54.840 -0.264 0.000 0.842 85 L CB 1.870 43.650 42.059 -0.466 0.000 1.239 85 L HN 0.734 nan 8.230 nan 0.000 0.406 86 c N 5.923 124.359 118.600 -0.274 0.000 2.373 86 c HA 0.697 5.267 4.570 -0.000 0.000 0.354 86 c C 0.281 174.127 174.090 -0.406 0.000 1.249 86 c CA -0.363 55.767 56.329 -0.331 0.000 1.784 86 c CB -0.261 42.056 42.510 -0.322 0.000 2.408 86 c HN 0.567 nan 8.230 nan 0.000 0.542 87 V N 4.559 124.256 119.914 -0.363 0.000 3.040 87 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 87 V C -0.858 175.106 176.094 -0.217 0.000 1.115 87 V CA -0.925 61.226 62.300 -0.248 0.000 0.998 87 V CB 1.714 33.583 31.823 0.077 0.000 1.042 87 V HN 0.890 nan 8.190 nan 0.000 0.433 88 W N 3.661 124.988 121.300 0.044 0.000 2.387 88 W HA 0.320 4.980 4.660 0.000 0.000 0.310 88 W C 0.663 177.242 176.519 0.101 0.000 1.181 88 W CA -0.212 57.163 57.345 0.050 0.000 1.333 88 W CB 1.092 30.574 29.460 0.036 0.000 1.286 88 W HN 1.031 nan 8.180 nan 0.000 0.455 89 N N 1.069 119.936 118.700 0.278 0.000 2.461 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 89 N C 0.555 176.183 175.510 0.198 0.000 1.134 89 N CA 0.419 53.615 53.050 0.243 0.000 0.878 89 N CB -0.455 38.156 38.487 0.208 0.000 0.972 89 N HN 0.254 nan 8.380 nan 0.000 0.456 90 N N -0.003 118.818 118.700 0.203 0.000 2.313 90 N HA 0.016 4.756 4.740 -0.000 0.000 0.207 90 N C -0.595 174.977 175.510 0.104 0.000 1.141 90 N CA 0.037 53.166 53.050 0.133 0.000 0.830 90 N CB 0.240 38.794 38.487 0.112 0.000 1.008 90 N HN -0.016 nan 8.380 nan 0.000 0.481 91 K N -0.412 120.069 120.400 0.136 0.000 2.426 91 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 91 K C -1.015 175.648 176.600 0.105 0.000 0.941 91 K CA -0.402 55.948 56.287 0.105 0.000 0.808 91 K CB 1.975 34.549 32.500 0.123 0.000 1.265 91 K HN -0.067 nan 8.250 nan 0.000 0.432 92 T N 3.721 118.316 114.554 0.068 0.000 2.847 92 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 92 T C -2.134 172.587 174.700 0.035 0.000 0.998 92 T CA -1.176 60.953 62.100 0.048 0.000 0.967 92 T CB 1.537 70.421 68.868 0.025 0.000 0.954 92 T HN 0.381 nan 8.240 nan 0.000 0.441 93 P HA 0.226 nan 4.420 nan 0.000 0.275 93 P C -0.354 177.019 177.300 0.121 0.000 1.266 93 P CA -0.677 62.442 63.100 0.032 0.000 0.793 93 P CB 0.691 32.381 31.700 -0.016 0.000 1.074 94 N N -0.308 118.494 118.700 0.170 0.000 2.359 94 N HA 0.045 4.785 4.740 -0.000 0.000 0.261 94 N C 0.308 176.056 175.510 0.397 0.000 1.267 94 N CA 0.178 53.429 53.050 0.335 0.000 0.864 94 N CB 0.133 38.926 38.487 0.510 0.000 1.063 94 N HN 0.317 nan 8.380 nan 0.000 0.474 95 S N 2.847 118.769 115.700 0.370 0.000 2.523 95 S HA 0.270 4.740 4.470 -0.000 0.000 0.275 95 S C 0.114 174.933 174.600 0.365 0.000 1.281 95 S CA -0.817 57.615 58.200 0.387 0.000 1.050 95 S CB 0.270 63.730 63.200 0.433 0.000 0.937 95 S HN 0.307 nan 8.310 nan 0.000 0.492 96 I N 4.661 125.378 120.570 0.246 0.000 2.471 96 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 96 I C 1.112 177.222 176.117 -0.011 0.000 1.079 96 I CA -0.273 61.058 61.300 0.051 0.000 1.398 96 I CB 1.070 39.087 38.000 0.029 0.000 1.403 96 I HN 0.835 nan 8.210 nan 0.000 0.530 97 A N 5.404 127.998 122.820 -0.377 0.000 1.993 97 A HA 0.707 5.027 4.320 -0.000 0.000 0.207 97 A C 0.811 178.179 177.584 -0.359 0.000 1.224 97 A CA 0.645 52.277 52.037 -0.675 0.000 0.749 97 A CB 0.325 18.361 19.000 -1.606 0.000 0.884 97 A HN 0.761 nan 8.150 nan 0.000 0.467 98 A N -0.989 121.652 122.820 -0.297 0.000 2.612 98 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 98 A C -1.343 176.146 177.584 -0.159 0.000 1.075 98 A CA -0.234 51.690 52.037 -0.189 0.000 0.680 98 A CB 0.720 19.606 19.000 -0.189 0.000 1.279 98 A HN 0.714 nan 8.150 nan 0.000 0.411 99 I N 1.087 121.594 120.570 -0.104 0.000 2.686 99 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 99 I C -0.385 175.693 176.117 -0.064 0.000 1.114 99 I CA -0.276 60.972 61.300 -0.086 0.000 1.038 99 I CB 2.224 40.197 38.000 -0.046 0.000 1.238 99 I HN 0.952 nan 8.210 nan 0.000 0.420 100 S N 7.298 122.958 115.700 -0.066 0.000 2.542 100 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 100 S C -0.971 173.602 174.600 -0.044 0.000 1.089 100 S CA -0.818 57.352 58.200 -0.051 0.000 0.961 100 S CB 2.010 65.177 63.200 -0.056 0.000 1.062 100 S HN 0.645 nan 8.310 nan 0.000 0.483 101 M N 2.152 121.731 119.600 -0.036 0.000 2.326 101 M HA 0.518 4.998 4.480 -0.000 0.000 0.292 101 M C -0.646 175.624 176.300 -0.050 0.000 1.081 101 M CA -0.276 55.000 55.300 -0.039 0.000 0.919 101 M CB 2.501 35.084 32.600 -0.028 0.000 1.634 101 M HN 0.873 nan 8.290 nan 0.000 0.451 102 E N 1.982 122.142 120.200 -0.065 0.000 2.355 102 E HA 0.636 4.986 4.350 -0.000 0.000 0.261 102 E C -1.434 175.083 176.600 -0.139 0.000 0.943 102 E CA -0.795 55.557 56.400 -0.080 0.000 0.806 102 E CB 2.444 32.109 29.700 -0.057 0.000 1.286 102 E HN 0.536 nan 8.360 nan 0.000 0.424 103 K N 2.071 122.358 120.400 -0.188 0.000 2.553 103 K HA 0.253 4.573 4.320 -0.000 0.000 0.250 103 K C -0.408 176.061 176.600 -0.218 0.000 0.953 103 K CA -0.588 55.501 56.287 -0.330 0.000 0.800 103 K CB 1.418 33.438 32.500 -0.799 0.000 1.243 103 K HN 0.273 nan 8.250 nan 0.000 0.435 104 L N 3.577 124.718 121.223 -0.137 0.000 2.612 104 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 104 L C -0.373 176.519 176.870 0.037 0.000 1.140 104 L CA 0.803 55.627 54.840 -0.027 0.000 0.896 104 L CB -1.524 40.524 42.059 -0.018 0.000 1.065 104 L HN 0.691 nan 8.230 nan 0.000 0.447 105 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 105 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 105 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 105 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 105 Y HN 0.000 nan 8.280 nan 0.000 0.758