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 1efi_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.354 nan 4.420 nan 0.000 0.270 2 P C 0.094 177.399 177.300 0.009 0.000 1.223 2 P CA -0.058 63.050 63.100 0.014 0.000 0.785 2 P CB 0.456 32.171 31.700 0.025 0.000 0.923 3 Q N -0.571 119.231 119.800 0.004 0.000 2.246 3 Q HA 0.127 4.467 4.340 -0.001 0.000 0.222 3 Q C 0.208 176.207 176.000 -0.002 0.000 0.851 3 Q CA 0.407 56.211 55.803 0.001 0.000 0.945 3 Q CB 0.600 29.338 28.738 -0.001 0.000 1.122 3 Q HN 0.686 nan 8.270 nan 0.000 0.508 4 T N -3.576 110.975 114.554 -0.004 0.000 2.864 4 T HA 0.379 4.729 4.350 -0.001 0.000 0.299 4 T C 0.589 175.282 174.700 -0.012 0.000 1.166 4 T CA -0.799 61.295 62.100 -0.010 0.000 1.007 4 T CB 1.141 70.001 68.868 -0.013 0.000 1.219 4 T HN 0.046 nan 8.240 nan 0.000 0.506 5 I N 0.636 121.193 120.570 -0.022 0.000 2.286 5 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 5 I C 2.182 178.280 176.117 -0.033 0.000 1.115 5 I CA 1.651 62.932 61.300 -0.033 0.000 1.392 5 I CB -0.222 37.749 38.000 -0.049 0.000 1.065 5 I HN 0.864 nan 8.210 nan 0.000 0.418 6 T N 0.174 114.709 114.554 -0.030 0.000 2.746 6 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 6 T C 1.713 176.405 174.700 -0.014 0.000 1.039 6 T CA 1.743 63.826 62.100 -0.029 0.000 1.142 6 T CB -0.232 68.618 68.868 -0.029 0.000 0.866 6 T HN 0.476 nan 8.240 nan 0.000 0.444 7 E N 0.489 120.684 120.200 -0.008 0.000 2.058 7 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 7 E C 2.185 178.795 176.600 0.018 0.000 0.997 7 E CA 0.892 57.292 56.400 0.000 0.000 0.801 7 E CB -0.212 29.488 29.700 -0.000 0.000 0.746 7 E HN 0.396 nan 8.360 nan 0.000 0.450 8 L N 0.181 121.420 121.223 0.028 0.000 1.994 8 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 8 L C 2.648 179.596 176.870 0.129 0.000 1.071 8 L CA 1.599 56.485 54.840 0.077 0.000 0.745 8 L CB -0.396 41.695 42.059 0.053 0.000 0.892 8 L HN 0.367 nan 8.230 nan 0.000 0.431 9 c N -0.518 118.109 118.600 0.045 0.000 2.413 9 c HA -0.169 4.401 4.570 -0.001 0.000 0.276 9 c C 2.974 177.115 174.090 0.085 0.000 1.248 9 c CA 1.507 57.851 56.329 0.024 0.000 1.742 9 c CB -0.870 41.602 42.510 -0.062 0.000 2.017 9 c HN 0.653 nan 8.230 nan 0.000 0.481 10 S N 0.219 115.945 115.700 0.044 0.000 2.537 10 S HA -0.108 4.361 4.470 -0.001 0.000 0.240 10 S C 1.402 176.014 174.600 0.019 0.000 0.981 10 S CA 0.840 59.056 58.200 0.027 0.000 0.948 10 S CB -0.447 62.755 63.200 0.003 0.000 0.759 10 S HN 0.728 nan 8.310 nan 0.000 0.531 11 E N -0.391 119.821 120.200 0.020 0.000 2.435 11 E HA 0.039 4.389 4.350 -0.001 0.000 0.195 11 E C -0.700 175.706 176.600 -0.324 0.000 1.029 11 E CA 0.459 56.760 56.400 -0.165 0.000 0.865 11 E CB 0.228 29.757 29.700 -0.285 0.000 0.833 11 E HN 0.530 nan 8.360 nan 0.000 0.510 12 Y N 0.540 120.864 120.300 0.039 0.000 2.485 12 Y HA 0.279 4.829 4.550 -0.001 0.000 0.345 12 Y C 0.428 176.389 175.900 0.101 0.000 0.998 12 Y CA -1.415 56.749 58.100 0.107 0.000 1.059 12 Y CB 1.077 39.639 38.460 0.170 0.000 1.234 12 Y HN -0.127 nan 8.280 nan 0.000 0.461 13 R N 0.403 121.067 120.500 0.273 0.000 2.580 13 R HA 0.437 4.777 4.340 -0.001 0.000 0.267 13 R C -0.392 176.069 176.300 0.268 0.000 1.125 13 R CA -0.275 55.943 56.100 0.197 0.000 1.188 13 R CB 0.095 30.477 30.300 0.136 0.000 1.155 13 R HN 0.878 nan 8.270 nan 0.000 0.586 14 N N -1.187 117.632 118.700 0.199 0.000 2.747 14 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 14 N C -1.195 174.468 175.510 0.255 0.000 1.107 14 N CA 1.184 54.373 53.050 0.232 0.000 0.707 14 N CB -0.956 37.697 38.487 0.278 0.000 1.054 14 N HN 0.913 nan 8.380 nan 0.000 0.555 15 T N -2.300 112.334 114.554 0.134 0.000 2.916 15 T HA 0.670 5.019 4.350 -0.001 0.000 0.292 15 T C -0.751 173.950 174.700 0.002 0.000 1.064 15 T CA -0.807 61.297 62.100 0.006 0.000 1.011 15 T CB 2.869 71.650 68.868 -0.144 0.000 1.152 15 T HN 0.281 nan 8.240 nan 0.000 0.510 16 Q N 0.591 120.374 119.800 -0.029 0.000 2.527 16 Q HA 0.498 4.838 4.340 -0.001 0.000 0.280 16 Q C -1.921 174.030 176.000 -0.081 0.000 0.977 16 Q CA -1.161 54.605 55.803 -0.062 0.000 0.837 16 Q CB 1.475 30.163 28.738 -0.083 0.000 1.454 16 Q HN 0.600 nan 8.270 nan 0.000 0.387 17 I N 2.566 123.055 120.570 -0.135 0.000 2.331 17 I HA 0.313 4.483 4.170 -0.001 0.000 0.292 17 I C -0.944 175.058 176.117 -0.193 0.000 0.998 17 I CA -0.538 60.691 61.300 -0.119 0.000 1.267 17 I CB 0.504 38.441 38.000 -0.105 0.000 1.386 17 I HN 0.655 nan 8.210 nan 0.000 0.476 18 Y N 3.926 124.159 120.300 -0.112 0.000 2.331 18 Y HA 0.220 4.770 4.550 -0.001 0.000 0.338 18 Y C 0.771 176.589 175.900 -0.137 0.000 0.976 18 Y CA -0.371 57.677 58.100 -0.086 0.000 1.137 18 Y CB 1.474 39.895 38.460 -0.065 0.000 1.172 18 Y HN 0.399 nan 8.280 nan 0.000 0.478 19 T N 5.944 120.495 114.554 -0.004 0.000 2.997 19 T HA 0.157 4.507 4.350 -0.001 0.000 0.311 19 T C 1.492 176.157 174.700 -0.059 0.000 1.079 19 T CA -0.232 61.841 62.100 -0.046 0.000 0.982 19 T CB -0.051 68.788 68.868 -0.048 0.000 1.032 19 T HN 0.470 nan 8.240 nan 0.000 0.581 20 I N 2.126 122.613 120.570 -0.138 0.000 2.133 20 I HA -0.072 4.097 4.170 -0.001 0.000 0.238 20 I C 1.582 177.594 176.117 -0.175 0.000 1.074 20 I CA 0.823 61.962 61.300 -0.268 0.000 1.342 20 I CB -1.307 36.361 38.000 -0.553 0.000 1.053 20 I HN 0.649 nan 8.210 nan 0.000 0.404 21 N N 2.198 120.828 118.700 -0.117 0.000 2.688 21 N HA -0.233 4.506 4.740 -0.001 0.000 0.258 21 N C -0.727 174.762 175.510 -0.035 0.000 1.016 21 N CA 1.001 54.016 53.050 -0.057 0.000 0.747 21 N CB -0.798 37.667 38.487 -0.038 0.000 0.895 21 N HN 0.621 nan 8.380 nan 0.000 0.543 22 D N -1.194 119.192 120.400 -0.023 0.000 2.742 22 D HA 0.259 4.899 4.640 -0.001 0.000 0.262 22 D C -0.928 175.476 176.300 0.175 0.000 1.240 22 D CA -0.496 53.542 54.000 0.063 0.000 0.752 22 D CB 0.691 41.537 40.800 0.076 0.000 1.290 22 D HN 0.397 nan 8.370 nan 0.000 0.420 23 K N 0.850 121.369 120.400 0.199 0.000 2.117 23 K HA 0.549 4.869 4.320 -0.001 0.000 0.240 23 K C 0.143 176.970 176.600 0.379 0.000 1.031 23 K CA -0.677 55.744 56.287 0.223 0.000 0.909 23 K CB 0.784 33.338 32.500 0.090 0.000 1.097 23 K HN 0.370 nan 8.250 nan 0.000 0.492 24 I N 2.118 122.838 120.570 0.250 0.000 2.496 24 I HA -0.066 4.104 4.170 -0.001 0.000 0.285 24 I C 1.165 177.340 176.117 0.096 0.000 1.080 24 I CA -0.409 60.895 61.300 0.007 0.000 1.404 24 I CB 0.984 39.036 38.000 0.086 0.000 1.403 24 I HN 0.645 nan 8.210 nan 0.000 0.539 25 L N 5.935 127.144 121.223 -0.024 0.000 2.095 25 L HA 0.079 4.419 4.340 -0.001 0.000 0.204 25 L C 0.894 177.850 176.870 0.142 0.000 1.080 25 L CA 1.336 56.224 54.840 0.080 0.000 0.759 25 L CB -0.050 42.035 42.059 0.043 0.000 0.914 25 L HN 0.734 nan 8.230 nan 0.000 0.439 26 S N -1.884 113.816 115.700 0.001 0.000 2.540 26 S HA 0.456 4.925 4.470 -0.001 0.000 0.275 26 S C -1.256 173.203 174.600 -0.234 0.000 1.123 26 S CA -0.613 57.539 58.200 -0.081 0.000 0.907 26 S CB 1.247 64.395 63.200 -0.086 0.000 1.081 26 S HN 0.204 nan 8.310 nan 0.000 0.476 27 Y N 1.647 121.583 120.300 -0.608 0.000 2.331 27 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 27 Y C -0.910 174.781 175.900 -0.349 0.000 0.960 27 Y CA -0.172 57.597 58.100 -0.552 0.000 1.130 27 Y CB 2.028 39.930 38.460 -0.930 0.000 1.164 27 Y HN 0.836 nan 8.280 nan 0.000 0.458 28 T N 6.630 120.737 114.554 -0.744 0.000 2.824 28 T HA 0.320 4.670 4.350 -0.001 0.000 0.282 28 T C -1.440 172.849 174.700 -0.684 0.000 0.993 28 T CA -0.777 61.000 62.100 -0.537 0.000 0.967 28 T CB 1.338 70.027 68.868 -0.298 0.000 0.960 28 T HN 0.703 nan 8.240 nan 0.000 0.441 29 E N 1.771 121.703 120.200 -0.447 0.000 2.256 29 E HA 0.562 4.911 4.350 -0.001 0.000 0.268 29 E C -1.395 175.125 176.600 -0.133 0.000 0.877 29 E CA -0.598 55.626 56.400 -0.292 0.000 0.757 29 E CB 1.608 31.221 29.700 -0.144 0.000 1.183 29 E HN 0.529 nan 8.360 nan 0.000 0.418 30 S N 4.130 119.770 115.700 -0.100 0.000 2.532 30 S HA 0.378 4.847 4.470 -0.001 0.000 0.299 30 S C 0.169 174.747 174.600 -0.037 0.000 1.105 30 S CA -0.659 57.504 58.200 -0.062 0.000 1.018 30 S CB 0.897 64.058 63.200 -0.065 0.000 1.021 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.534 123.120 119.600 -0.024 0.000 2.405 31 M HA 0.580 5.059 4.480 -0.001 0.000 0.292 31 M C 0.435 176.727 176.300 -0.014 0.000 1.111 31 M CA -0.570 54.721 55.300 -0.014 0.000 0.979 31 M CB 0.247 32.844 32.600 -0.006 0.000 1.426 31 M HN 0.483 nan 8.290 nan 0.000 0.509 32 A N 1.743 124.552 122.820 -0.018 0.000 2.477 32 A HA 0.572 4.891 4.320 -0.001 0.000 0.246 32 A C 0.871 178.447 177.584 -0.013 0.000 1.078 32 A CA 0.045 52.072 52.037 -0.016 0.000 0.770 32 A CB -0.240 18.748 19.000 -0.020 0.000 1.011 32 A HN 0.614 nan 8.150 nan 0.000 0.494 33 G N 1.327 110.121 108.800 -0.010 0.000 2.225 33 G HA2 0.358 4.318 3.960 -0.001 0.000 0.245 33 G HA3 0.358 4.318 3.960 -0.001 0.000 0.245 33 G C 0.537 175.432 174.900 -0.009 0.000 1.249 33 G CA 0.255 45.350 45.100 -0.008 0.000 0.919 33 G HN 0.933 nan 8.290 nan 0.000 0.486 34 K N 0.518 120.914 120.400 -0.006 0.000 3.553 34 K HA -0.135 4.185 4.320 -0.001 0.000 0.303 34 K C 0.844 177.439 176.600 -0.007 0.000 1.327 34 K CA 1.179 57.463 56.287 -0.005 0.000 0.983 34 K CB -0.956 31.540 32.500 -0.007 0.000 1.275 34 K HN 0.619 nan 8.250 nan 0.000 0.453 35 R N 0.767 121.260 120.500 -0.011 0.000 2.688 35 R HA 0.135 4.474 4.340 -0.001 0.000 0.396 35 R C -0.774 175.513 176.300 -0.021 0.000 1.081 35 R CA -0.274 55.816 56.100 -0.017 0.000 1.093 35 R CB 0.492 30.779 30.300 -0.023 0.000 1.338 35 R HN 0.109 nan 8.270 nan 0.000 0.613 36 E N 2.465 122.656 120.200 -0.015 0.000 1.865 36 E HA 0.182 4.532 4.350 -0.001 0.000 0.269 36 E C 0.635 177.223 176.600 -0.020 0.000 1.177 36 E CA 0.196 56.586 56.400 -0.017 0.000 0.932 36 E CB 0.287 29.980 29.700 -0.010 0.000 1.066 36 E HN 0.291 nan 8.360 nan 0.000 0.405 37 M N -1.202 118.377 119.600 -0.035 0.000 2.924 37 M HA 0.673 5.152 4.480 -0.001 0.000 0.271 37 M C -1.382 174.868 176.300 -0.083 0.000 1.280 37 M CA -1.220 54.056 55.300 -0.040 0.000 0.813 37 M CB 1.535 34.117 32.600 -0.030 0.000 1.658 37 M HN -0.038 nan 8.290 nan 0.000 0.467 38 V N 1.595 121.455 119.914 -0.090 0.000 2.656 38 V HA 0.659 4.778 4.120 -0.001 0.000 0.307 38 V C -0.903 175.099 176.094 -0.154 0.000 1.051 38 V CA -0.518 61.673 62.300 -0.182 0.000 0.893 38 V CB 2.220 33.959 31.823 -0.141 0.000 0.999 38 V HN 0.718 nan 8.190 nan 0.000 0.426 39 I N 5.769 126.194 120.570 -0.241 0.000 2.498 39 I HA 0.620 4.790 4.170 -0.001 0.000 0.290 39 I C -0.609 175.382 176.117 -0.210 0.000 1.032 39 I CA -0.637 60.564 61.300 -0.166 0.000 1.073 39 I CB 1.954 39.860 38.000 -0.157 0.000 1.251 39 I HN 0.595 nan 8.210 nan 0.000 0.426 40 I N 2.275 122.776 120.570 -0.116 0.000 2.785 40 I HA 0.836 5.006 4.170 -0.001 0.000 0.302 40 I C -0.468 175.531 176.117 -0.196 0.000 1.069 40 I CA -0.365 60.836 61.300 -0.164 0.000 1.045 40 I CB 2.483 40.414 38.000 -0.114 0.000 1.236 40 I HN 0.601 nan 8.210 nan 0.000 0.429 41 T N 0.478 114.839 114.554 -0.321 0.000 2.906 41 T HA 0.738 5.088 4.350 -0.001 0.000 0.295 41 T C -1.008 173.424 174.700 -0.447 0.000 1.075 41 T CA -0.544 61.399 62.100 -0.262 0.000 1.005 41 T CB 1.838 70.622 68.868 -0.140 0.000 1.136 41 T HN 0.490 nan 8.240 nan 0.000 0.498 42 F N 0.025 120.008 119.950 0.055 0.000 2.611 42 F HA 0.618 5.144 4.527 -0.001 0.000 0.324 42 F C 1.577 177.406 175.800 0.048 0.000 1.061 42 F CA -1.426 56.622 58.000 0.080 0.000 0.954 42 F CB 2.206 41.277 39.000 0.118 0.000 1.301 42 F HN 0.658 nan 8.300 nan 0.000 0.482 43 K N 0.178 120.739 120.400 0.268 0.000 2.281 43 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 43 K C 1.813 178.491 176.600 0.130 0.000 1.046 43 K CA 1.605 57.985 56.287 0.154 0.000 0.938 43 K CB -0.037 32.545 32.500 0.136 0.000 0.737 43 K HN 0.689 nan 8.250 nan 0.000 0.458 44 S N -1.261 114.538 115.700 0.165 0.000 2.474 44 S HA -0.002 4.467 4.470 -0.001 0.000 0.235 44 S C 1.453 176.106 174.600 0.088 0.000 0.997 44 S CA 0.796 59.066 58.200 0.116 0.000 0.949 44 S CB -0.024 63.251 63.200 0.125 0.000 0.766 44 S HN 0.482 nan 8.310 nan 0.000 0.517 45 G N 0.311 109.163 108.800 0.087 0.000 2.159 45 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.227 45 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.227 45 G C -0.278 174.606 174.900 -0.027 0.000 0.986 45 G CA -0.028 45.088 45.100 0.028 0.000 0.651 45 G HN 0.493 nan 8.290 nan 0.000 0.523 46 E N 0.853 121.045 120.200 -0.014 0.000 2.301 46 E HA 0.574 4.924 4.350 -0.001 0.000 0.275 46 E C -0.180 176.210 176.600 -0.350 0.000 1.030 46 E CA 0.135 56.387 56.400 -0.247 0.000 0.852 46 E CB 1.410 30.960 29.700 -0.249 0.000 1.060 46 E HN 0.163 nan 8.360 nan 0.000 0.401 47 T N 2.728 116.886 114.554 -0.660 0.000 2.841 47 T HA 0.614 4.963 4.350 -0.001 0.000 0.283 47 T C -0.775 173.434 174.700 -0.818 0.000 1.000 47 T CA -0.482 61.307 62.100 -0.518 0.000 0.977 47 T CB 0.369 69.066 68.868 -0.284 0.000 0.979 47 T HN 0.180 nan 8.240 nan 0.000 0.446 48 F N 1.521 121.452 119.950 -0.032 0.000 2.613 48 F HA 0.611 5.137 4.527 -0.000 0.000 0.314 48 F C 0.016 175.805 175.800 -0.019 0.000 1.075 48 F CA -1.060 56.932 58.000 -0.014 0.000 0.945 48 F CB 2.094 41.112 39.000 0.029 0.000 1.310 48 F HN 0.495 nan 8.300 nan 0.000 0.467 49 Q N 0.075 119.999 119.800 0.207 0.000 2.423 49 Q HA 0.820 5.160 4.340 -0.001 0.000 0.278 49 Q C -2.153 173.924 176.000 0.128 0.000 1.097 49 Q CA -1.117 54.751 55.803 0.107 0.000 0.809 49 Q CB 2.562 31.338 28.738 0.063 0.000 1.391 49 Q HN 0.427 nan 8.270 nan 0.000 0.428 50 V N 2.082 122.044 119.914 0.079 0.000 2.370 50 V HA 0.216 4.335 4.120 -0.001 0.000 0.279 50 V C -0.112 176.028 176.094 0.077 0.000 1.029 50 V CA -0.487 61.866 62.300 0.088 0.000 0.870 50 V CB 1.168 33.022 31.823 0.051 0.000 0.984 50 V HN 0.781 nan 8.190 nan 0.000 0.451 51 E N 2.599 122.872 120.200 0.122 0.000 2.404 51 E HA 0.208 4.557 4.350 -0.001 0.000 0.261 51 E C -0.452 176.206 176.600 0.097 0.000 1.074 51 E CA -0.421 56.054 56.400 0.125 0.000 0.917 51 E CB 1.206 31.023 29.700 0.195 0.000 0.965 51 E HN 0.473 nan 8.360 nan 0.000 0.433 52 V N 4.425 124.388 119.914 0.081 0.000 2.599 52 V HA 0.009 4.128 4.120 -0.001 0.000 0.300 52 V C -2.025 174.139 176.094 0.117 0.000 1.034 52 V CA -1.110 61.224 62.300 0.056 0.000 1.115 52 V CB 0.184 32.028 31.823 0.035 0.000 0.934 52 V HN 0.610 nan 8.190 nan 0.000 0.485 53 P HA 0.298 nan 4.420 nan 0.000 0.264 53 P C 0.241 177.664 177.300 0.205 0.000 1.193 53 P CA 0.656 63.806 63.100 0.083 0.000 0.763 53 P CB 0.576 32.264 31.700 -0.019 0.000 0.810 54 G N 0.542 109.583 108.800 0.402 0.000 2.782 54 G HA2 0.256 4.215 3.960 -0.001 0.000 0.304 54 G HA3 0.256 4.215 3.960 -0.001 0.000 0.304 54 G C 0.804 175.723 174.900 0.031 0.000 1.315 54 G CA -0.239 44.930 45.100 0.115 0.000 0.791 54 G HN 0.244 nan 8.290 nan 0.000 0.519 55 S N -0.712 114.965 115.700 -0.038 0.000 2.387 55 S HA -0.190 4.280 4.470 -0.001 0.000 0.230 55 S C 2.253 176.791 174.600 -0.103 0.000 1.035 55 S CA 2.693 60.861 58.200 -0.054 0.000 1.014 55 S CB -0.162 63.003 63.200 -0.057 0.000 0.836 55 S HN 0.560 nan 8.310 nan 0.000 0.466 56 Q N 0.048 119.714 119.800 -0.223 0.000 2.444 56 Q HA 0.194 4.533 4.340 -0.001 0.000 0.206 56 Q C -0.146 175.666 176.000 -0.313 0.000 0.948 56 Q CA 0.646 56.273 55.803 -0.292 0.000 0.946 56 Q CB -0.835 27.670 28.738 -0.389 0.000 1.027 56 Q HN 0.632 nan 8.270 nan 0.000 0.513 57 H N 0.603 119.629 119.070 -0.073 0.000 2.473 57 H HA 0.453 5.009 4.556 0.000 0.000 0.327 57 H C 0.176 175.492 175.328 -0.019 0.000 1.105 57 H CA -1.016 55.002 56.048 -0.050 0.000 1.280 57 H CB 1.277 31.017 29.762 -0.037 0.000 1.450 57 H HN 0.244 nan 8.280 nan 0.000 0.492 58 I N -1.023 119.626 120.570 0.131 0.000 2.797 58 I HA 0.244 4.414 4.170 -0.001 0.000 0.310 58 I C 0.385 176.547 176.117 0.075 0.000 0.990 58 I CA -0.661 60.688 61.300 0.082 0.000 1.228 58 I CB 1.188 39.232 38.000 0.072 0.000 1.406 58 I HN 0.507 nan 8.210 nan 0.000 0.534 59 D N 1.669 122.100 120.400 0.051 0.000 2.149 59 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 59 D C 2.266 178.587 176.300 0.034 0.000 1.001 59 D CA 2.503 56.525 54.000 0.037 0.000 0.849 59 D CB 0.041 40.859 40.800 0.029 0.000 0.939 59 D HN 0.806 nan 8.370 nan 0.000 0.449 60 S N -0.445 115.280 115.700 0.041 0.000 2.442 60 S HA -0.199 4.271 4.470 -0.001 0.000 0.236 60 S C 1.735 176.359 174.600 0.039 0.000 1.007 60 S CA 0.748 58.972 58.200 0.040 0.000 0.965 60 S CB -0.300 62.929 63.200 0.049 0.000 0.773 60 S HN 0.337 nan 8.310 nan 0.000 0.504 61 Q N 0.467 120.294 119.800 0.045 0.000 2.311 61 Q HA 0.109 4.449 4.340 -0.001 0.000 0.203 61 Q C 1.873 177.855 176.000 -0.031 0.000 0.954 61 Q CA 0.402 56.222 55.803 0.028 0.000 0.885 61 Q CB -0.007 28.769 28.738 0.064 0.000 0.963 61 Q HN 0.393 nan 8.270 nan 0.000 0.471 62 K N 1.317 121.701 120.400 -0.027 0.000 2.020 62 K HA -0.176 4.144 4.320 -0.001 0.000 0.212 62 K C 1.785 178.364 176.600 -0.035 0.000 1.050 62 K CA 1.426 57.685 56.287 -0.047 0.000 0.929 62 K CB -0.129 32.359 32.500 -0.020 0.000 0.714 62 K HN 0.171 nan 8.250 nan 0.000 0.443 63 K N 0.143 120.535 120.400 -0.013 0.000 2.148 63 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 63 K C 2.162 178.758 176.600 -0.005 0.000 1.050 63 K CA 0.927 57.210 56.287 -0.006 0.000 0.942 63 K CB -0.061 32.441 32.500 0.003 0.000 0.724 63 K HN 0.124 nan 8.250 nan 0.000 0.446 64 A N 1.416 124.234 122.820 -0.004 0.000 1.898 64 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 64 A C 2.067 179.646 177.584 -0.008 0.000 1.181 64 A CA 1.162 53.202 52.037 0.004 0.000 0.620 64 A CB -0.497 18.514 19.000 0.019 0.000 0.819 64 A HN 0.153 nan 8.150 nan 0.000 0.442 65 I N -0.184 120.362 120.570 -0.040 0.000 2.163 65 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 65 I C 2.401 178.502 176.117 -0.027 0.000 1.085 65 I CA 1.371 62.635 61.300 -0.061 0.000 1.347 65 I CB -0.302 37.602 38.000 -0.160 0.000 1.044 65 I HN 0.278 nan 8.210 nan 0.000 0.408 66 E N 0.409 120.595 120.200 -0.024 0.000 2.110 66 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 66 E C 2.129 178.735 176.600 0.010 0.000 0.988 66 E CA 0.937 57.334 56.400 -0.005 0.000 0.804 66 E CB -0.408 29.289 29.700 -0.005 0.000 0.745 66 E HN 0.460 nan 8.360 nan 0.000 0.458 67 R N 0.189 120.694 120.500 0.008 0.000 2.075 67 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 67 R C 2.308 178.622 176.300 0.023 0.000 1.126 67 R CA 1.458 57.567 56.100 0.015 0.000 0.963 67 R CB -0.181 30.126 30.300 0.012 0.000 0.858 67 R HN 0.056 nan 8.270 nan 0.000 0.435 68 M N 1.357 120.971 119.600 0.023 0.000 2.108 68 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 68 M C 1.655 177.988 176.300 0.054 0.000 1.066 68 M CA 1.859 57.179 55.300 0.034 0.000 1.107 68 M CB -0.057 32.562 32.600 0.032 0.000 1.356 68 M HN 0.018 nan 8.290 nan 0.000 0.406 69 K N -0.276 120.157 120.400 0.054 0.000 2.097 69 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 69 K C 1.595 178.257 176.600 0.104 0.000 1.050 69 K CA 1.451 57.791 56.287 0.088 0.000 0.938 69 K CB -0.307 32.234 32.500 0.068 0.000 0.718 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.137 120.574 120.400 0.062 0.000 2.097 70 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 70 D C 1.852 178.176 176.300 0.041 0.000 0.989 70 D CA 1.324 55.350 54.000 0.044 0.000 0.827 70 D CB -0.468 40.348 40.800 0.026 0.000 0.966 70 D HN 0.100 nan 8.370 nan 0.000 0.456 71 T N 1.245 115.826 114.554 0.045 0.000 2.720 71 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 71 T C 2.191 176.929 174.700 0.063 0.000 1.037 71 T CA 0.617 62.743 62.100 0.043 0.000 1.144 71 T CB -0.275 68.616 68.868 0.038 0.000 0.864 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.355 121.638 121.223 0.100 0.000 2.083 72 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 72 L C 2.864 179.809 176.870 0.125 0.000 1.083 72 L CA 1.288 56.220 54.840 0.153 0.000 0.752 72 L CB -0.505 41.680 42.059 0.209 0.000 0.899 72 L HN 0.172 nan 8.230 nan 0.000 0.433 73 R N 0.436 120.959 120.500 0.038 0.000 2.073 73 R HA -0.204 4.136 4.340 -0.001 0.000 0.234 73 R C 2.325 178.545 176.300 -0.133 0.000 1.134 73 R CA 1.710 57.642 56.100 -0.281 0.000 0.952 73 R CB -0.263 29.877 30.300 -0.267 0.000 0.850 73 R HN 0.183 nan 8.270 nan 0.000 0.433 74 I N 0.871 121.412 120.570 -0.049 0.000 2.394 74 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 74 I C 1.649 177.757 176.117 -0.015 0.000 1.136 74 I CA 1.707 62.988 61.300 -0.033 0.000 1.425 74 I CB -0.261 37.728 38.000 -0.018 0.000 1.079 74 I HN 0.163 nan 8.210 nan 0.000 0.425 75 T N -0.369 114.197 114.554 0.020 0.000 2.788 75 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 75 T C 1.708 176.426 174.700 0.031 0.000 1.044 75 T CA 1.891 64.013 62.100 0.036 0.000 1.139 75 T CB -0.536 68.378 68.868 0.077 0.000 0.867 75 T HN 0.494 nan 8.240 nan 0.000 0.454 76 Y N 1.907 122.175 120.300 -0.054 0.000 2.114 76 Y HA -0.046 4.503 4.550 -0.001 0.000 0.284 76 Y C 1.967 177.821 175.900 -0.077 0.000 1.143 76 Y CA 1.173 59.234 58.100 -0.065 0.000 1.135 76 Y CB -0.571 37.816 38.460 -0.122 0.000 0.980 76 Y HN 0.101 nan 8.280 nan 0.000 0.499 77 L N -0.202 120.918 121.223 -0.173 0.000 2.191 77 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 77 L C 2.179 178.931 176.870 -0.197 0.000 1.103 77 L CA 1.854 56.570 54.840 -0.207 0.000 0.769 77 L CB -0.915 41.101 42.059 -0.072 0.000 0.908 77 L HN 0.427 nan 8.230 nan 0.000 0.438 78 T N -4.824 109.644 114.554 -0.143 0.000 3.086 78 T HA 0.096 4.446 4.350 -0.001 0.000 0.250 78 T C 0.671 175.306 174.700 -0.108 0.000 1.074 78 T CA -0.141 61.898 62.100 -0.102 0.000 0.988 78 T CB 0.070 68.904 68.868 -0.058 0.000 0.988 78 T HN 0.358 nan 8.240 nan 0.000 0.530 79 E N 0.765 120.869 120.200 -0.160 0.000 2.791 79 E HA -0.146 4.204 4.350 -0.001 0.000 0.271 79 E C -0.744 175.830 176.600 -0.044 0.000 1.044 79 E CA 0.478 56.803 56.400 -0.125 0.000 0.814 79 E CB -2.276 27.354 29.700 -0.116 0.000 1.400 79 E HN 0.527 nan 8.360 nan 0.000 0.423 80 T N 1.363 115.902 114.554 -0.024 0.000 2.888 80 T HA 0.083 4.432 4.350 -0.001 0.000 0.301 80 T C 0.481 175.205 174.700 0.039 0.000 1.001 80 T CA -0.038 62.066 62.100 0.006 0.000 1.147 80 T CB 0.784 69.657 68.868 0.009 0.000 0.931 80 T HN 0.054 nan 8.240 nan 0.000 0.541 81 K N 3.097 123.518 120.400 0.035 0.000 2.368 81 K HA 0.248 4.568 4.320 -0.001 0.000 0.282 81 K C -0.045 176.584 176.600 0.048 0.000 1.035 81 K CA -0.062 56.254 56.287 0.049 0.000 0.973 81 K CB 0.563 33.079 32.500 0.026 0.000 0.957 81 K HN 0.535 nan 8.250 nan 0.000 0.474 82 I N 2.612 123.222 120.570 0.067 0.000 2.353 82 I HA -0.029 4.141 4.170 -0.001 0.000 0.293 82 I C 1.091 177.191 176.117 -0.028 0.000 0.992 82 I CA -0.154 61.168 61.300 0.037 0.000 1.268 82 I CB 1.497 39.552 38.000 0.092 0.000 1.387 82 I HN 0.698 nan 8.210 nan 0.000 0.478 83 D N 5.114 125.493 120.400 -0.034 0.000 2.154 83 D HA 0.060 4.700 4.640 -0.001 0.000 0.211 83 D C 0.117 176.370 176.300 -0.079 0.000 0.977 83 D CA 1.592 55.562 54.000 -0.050 0.000 0.869 83 D CB 0.508 41.286 40.800 -0.035 0.000 1.022 83 D HN 0.398 nan 8.370 nan 0.000 0.461 84 K N -0.593 119.760 120.400 -0.079 0.000 2.482 84 K HA 0.585 4.905 4.320 -0.001 0.000 0.257 84 K C -1.173 175.354 176.600 -0.122 0.000 0.969 84 K CA -0.738 55.491 56.287 -0.097 0.000 0.842 84 K CB 2.699 35.153 32.500 -0.076 0.000 1.359 84 K HN -0.038 nan 8.250 nan 0.000 0.441 85 L N 1.377 122.507 121.223 -0.156 0.000 2.409 85 L HA 0.420 4.759 4.340 -0.001 0.000 0.272 85 L C -0.907 175.858 176.870 -0.175 0.000 0.980 85 L CA -1.011 53.700 54.840 -0.216 0.000 0.826 85 L CB 1.947 43.748 42.059 -0.430 0.000 1.268 85 L HN 0.715 nan 8.230 nan 0.000 0.407 86 c N 5.547 124.031 118.600 -0.192 0.000 2.285 86 c HA 0.755 5.324 4.570 -0.001 0.000 0.335 86 c C 0.141 174.058 174.090 -0.287 0.000 1.267 86 c CA -0.407 55.793 56.329 -0.215 0.000 1.762 86 c CB 0.006 42.364 42.510 -0.253 0.000 2.365 86 c HN 0.600 nan 8.230 nan 0.000 0.527 87 V N 4.845 124.641 119.914 -0.196 0.000 2.962 87 V HA 0.688 4.807 4.120 -0.001 0.000 0.313 87 V C -0.800 175.236 176.094 -0.097 0.000 1.099 87 V CA -0.881 61.340 62.300 -0.132 0.000 0.971 87 V CB 1.659 33.545 31.823 0.106 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.483 124.830 121.300 0.078 0.000 2.287 88 W HA 0.338 4.997 4.660 -0.001 0.000 0.313 88 W C 0.547 177.133 176.519 0.113 0.000 1.267 88 W CA -0.015 57.374 57.345 0.074 0.000 1.201 88 W CB 1.334 30.818 29.460 0.040 0.000 1.196 88 W HN 1.025 nan 8.180 nan 0.000 0.536 89 N N 1.063 119.950 118.700 0.312 0.000 2.268 89 N HA -0.134 4.606 4.740 -0.001 0.000 0.204 89 N C 0.311 175.931 175.510 0.183 0.000 1.124 89 N CA 0.039 53.232 53.050 0.238 0.000 0.838 89 N CB -0.429 38.179 38.487 0.202 0.000 0.994 89 N HN 0.258 nan 8.380 nan 0.000 0.489 90 N N 0.323 119.137 118.700 0.190 0.000 2.279 90 N HA 0.063 4.803 4.740 -0.001 0.000 0.226 90 N C -0.603 174.954 175.510 0.078 0.000 1.126 90 N CA -0.031 53.086 53.050 0.111 0.000 0.846 90 N CB 0.341 38.879 38.487 0.085 0.000 1.050 90 N HN -0.007 nan 8.380 nan 0.000 0.502 91 K N -0.219 120.245 120.400 0.107 0.000 2.477 91 K HA 0.447 4.766 4.320 -0.001 0.000 0.255 91 K C -1.039 175.605 176.600 0.074 0.000 0.952 91 K CA -0.392 55.939 56.287 0.074 0.000 0.826 91 K CB 2.012 34.563 32.500 0.086 0.000 1.331 91 K HN -0.071 nan 8.250 nan 0.000 0.437 92 T N 3.242 117.820 114.554 0.040 0.000 2.847 92 T HA 0.384 4.733 4.350 -0.001 0.000 0.291 92 T C -2.262 172.440 174.700 0.004 0.000 0.998 92 T CA -1.207 60.903 62.100 0.018 0.000 0.967 92 T CB 1.579 70.449 68.868 0.004 0.000 0.954 92 T HN 0.363 nan 8.240 nan 0.000 0.441 93 P HA 0.192 nan 4.420 nan 0.000 0.273 93 P C -0.144 177.190 177.300 0.055 0.000 1.250 93 P CA -0.582 62.501 63.100 -0.029 0.000 0.793 93 P CB 0.681 32.334 31.700 -0.079 0.000 1.011 94 N N -0.456 118.289 118.700 0.075 0.000 2.353 94 N HA 0.052 4.791 4.740 -0.001 0.000 0.248 94 N C 0.184 175.883 175.510 0.314 0.000 1.240 94 N CA 0.285 53.477 53.050 0.236 0.000 0.862 94 N CB 0.190 38.877 38.487 0.334 0.000 1.086 94 N HN 0.326 nan 8.380 nan 0.000 0.453 95 S N 2.320 118.219 115.700 0.332 0.000 2.442 95 S HA 0.326 4.796 4.470 -0.001 0.000 0.297 95 S C -0.050 174.753 174.600 0.338 0.000 1.131 95 S CA -0.843 57.569 58.200 0.353 0.000 1.092 95 S CB 0.258 63.696 63.200 0.396 0.000 0.998 95 S HN 0.317 nan 8.310 nan 0.000 0.478 96 I N 4.828 125.532 120.570 0.225 0.000 2.598 96 I HA 0.138 4.307 4.170 -0.001 0.000 0.284 96 I C 1.187 177.329 176.117 0.042 0.000 1.140 96 I CA -0.122 61.217 61.300 0.066 0.000 1.420 96 I CB 0.925 38.945 38.000 0.034 0.000 1.387 96 I HN 0.856 nan 8.210 nan 0.000 0.553 97 A N 5.477 128.127 122.820 -0.283 0.000 1.984 97 A HA 0.705 5.024 4.320 -0.001 0.000 0.203 97 A C 0.815 178.234 177.584 -0.275 0.000 1.292 97 A CA 0.739 52.463 52.037 -0.523 0.000 0.782 97 A CB 0.283 18.470 19.000 -1.356 0.000 0.924 97 A HN 0.744 nan 8.150 nan 0.000 0.475 98 A N -1.105 121.570 122.820 -0.242 0.000 2.609 98 A HA 0.729 5.049 4.320 -0.001 0.000 0.291 98 A C -1.271 176.241 177.584 -0.119 0.000 1.096 98 A CA -0.274 51.675 52.037 -0.146 0.000 0.684 98 A CB 0.830 19.743 19.000 -0.145 0.000 1.282 98 A HN 0.728 nan 8.150 nan 0.000 0.412 99 I N 0.554 121.079 120.570 -0.074 0.000 2.802 99 I HA 0.715 4.885 4.170 -0.001 0.000 0.298 99 I C -0.564 175.528 176.117 -0.042 0.000 1.176 99 I CA -0.277 60.988 61.300 -0.059 0.000 1.025 99 I CB 2.335 40.320 38.000 -0.026 0.000 1.243 99 I HN 0.978 nan 8.210 nan 0.000 0.424 100 S N 6.564 122.240 115.700 -0.040 0.000 2.549 100 S HA 0.791 5.260 4.470 -0.001 0.000 0.280 100 S C -1.015 173.573 174.600 -0.020 0.000 1.109 100 S CA -0.866 57.317 58.200 -0.029 0.000 0.905 100 S CB 2.011 65.190 63.200 -0.035 0.000 1.081 100 S HN 0.613 nan 8.310 nan 0.000 0.477 101 M N 2.524 122.118 119.600 -0.011 0.000 2.326 101 M HA 0.512 4.991 4.480 -0.001 0.000 0.292 101 M C -0.864 175.432 176.300 -0.007 0.000 1.081 101 M CA -0.495 54.803 55.300 -0.004 0.000 0.919 101 M CB 2.553 35.157 32.600 0.006 0.000 1.634 101 M HN 0.657 nan 8.290 nan 0.000 0.451 102 K N 2.914 123.309 120.400 -0.008 0.000 2.244 102 K HA 0.484 4.804 4.320 -0.001 0.000 0.260 102 K C -1.651 174.946 176.600 -0.005 0.000 0.951 102 K CA -0.194 56.088 56.287 -0.008 0.000 0.826 102 K CB 1.830 34.323 32.500 -0.012 0.000 1.108 102 K HN 0.916 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667