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 2dtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTXEGPLRRK TLLKEGRKPA LSSWTRYWVV LSGATLLYYG AKSLRGTDRK DATA SEQUENCE HYKSTPGKKV SIVGWXVQLP DDPEHPDIFQ LNNPDKGNVY KFQTGSRFHA DATA SEQUENCE ILWHKHLDDA CKSSRP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.213 177.300 -0.145 0.000 1.155 1 P CA 0.000 63.055 63.100 -0.076 0.000 0.800 1 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 5 G N 1.304 109.668 108.800 -0.727 0.000 2.325 5 G HA2 0.330 4.278 3.960 -0.020 0.000 0.297 5 G HA3 0.330 4.278 3.960 -0.020 0.000 0.297 5 G C -3.269 170.964 174.900 -1.111 0.000 1.448 5 G CA -0.828 43.742 45.100 -0.884 0.000 0.838 5 G HN 0.226 nan 8.290 nan 0.000 0.579 6 P HA 0.538 nan 4.420 nan 0.000 0.287 6 P C -0.599 176.629 177.300 -0.119 0.000 1.294 6 P CA -0.158 62.780 63.100 -0.269 0.000 0.776 6 P CB 1.217 32.990 31.700 0.122 0.000 0.889 7 L N 3.882 125.048 121.223 -0.095 0.000 2.333 7 L HA 0.596 4.924 4.340 -0.020 0.000 0.263 7 L C 0.476 177.438 176.870 0.153 0.000 1.014 7 L CA -1.138 53.694 54.840 -0.014 0.000 0.820 7 L CB 2.367 44.365 42.059 -0.101 0.000 1.352 7 L HN 0.196 nan 8.230 nan 0.000 0.421 8 R N 0.990 121.584 120.500 0.156 0.000 2.445 8 R HA 0.566 4.894 4.340 -0.020 0.000 0.308 8 R C -0.900 175.609 176.300 0.348 0.000 0.961 8 R CA -0.527 55.720 56.100 0.245 0.000 0.862 8 R CB 1.972 32.355 30.300 0.138 0.000 1.144 8 R HN 0.426 nan 8.270 nan 0.000 0.447 9 R N 1.718 122.396 120.500 0.296 0.000 2.637 9 R HA 0.443 4.772 4.340 -0.020 0.000 0.291 9 R C -1.135 175.062 176.300 -0.172 0.000 0.963 9 R CA -0.774 55.256 56.100 -0.117 0.000 0.901 9 R CB 1.376 31.474 30.300 -0.336 0.000 1.160 9 R HN 0.490 nan 8.270 nan 0.000 0.457 10 K N 1.910 121.992 120.400 -0.531 0.000 2.443 10 K HA 0.305 4.613 4.320 -0.020 0.000 0.252 10 K C -1.409 174.956 176.600 -0.392 0.000 0.933 10 K CA -0.521 55.332 56.287 -0.722 0.000 0.792 10 K CB 2.162 33.715 32.500 -1.578 0.000 1.185 10 K HN 0.503 nan 8.250 nan 0.000 0.425 11 T N 5.160 119.563 114.554 -0.252 0.000 2.743 11 T HA 0.241 4.579 4.350 -0.020 0.000 0.293 11 T C 1.194 175.724 174.700 -0.284 0.000 0.945 11 T CA -0.438 61.542 62.100 -0.200 0.000 1.030 11 T CB 0.670 69.478 68.868 -0.101 0.000 0.912 11 T HN 0.517 nan 8.240 nan 0.000 0.483 12 L N 2.793 123.824 121.223 -0.320 0.000 2.253 12 L HA 0.411 4.739 4.340 -0.020 0.000 0.205 12 L C 0.274 177.005 176.870 -0.232 0.000 1.078 12 L CA 0.689 55.378 54.840 -0.253 0.000 0.805 12 L CB 0.081 42.010 42.059 -0.215 0.000 0.963 12 L HN 0.388 nan 8.230 nan 0.000 0.459 13 L N -0.090 120.953 121.223 -0.300 0.000 2.482 13 L HA 0.425 4.753 4.340 -0.020 0.000 0.263 13 L C -0.899 175.796 176.870 -0.291 0.000 0.957 13 L CA -0.482 54.209 54.840 -0.248 0.000 0.836 13 L CB 2.919 44.847 42.059 -0.217 0.000 1.324 13 L HN -0.111 nan 8.230 nan 0.000 0.406 14 K N 2.670 122.955 120.400 -0.192 0.000 2.541 14 K HA 0.325 4.633 4.320 -0.020 0.000 0.250 14 K C -0.459 176.079 176.600 -0.104 0.000 0.950 14 K CA -0.361 55.838 56.287 -0.148 0.000 0.805 14 K CB 1.277 33.718 32.500 -0.098 0.000 1.166 14 K HN 0.648 nan 8.250 nan 0.000 0.430 15 E N 2.214 122.357 120.200 -0.094 0.000 2.539 15 E HA -0.279 4.059 4.350 -0.020 0.000 0.253 15 E C 0.420 176.973 176.600 -0.077 0.000 1.145 15 E CA 0.797 57.154 56.400 -0.072 0.000 0.738 15 E CB -1.292 28.380 29.700 -0.046 0.000 1.308 15 E HN 1.166 nan 8.360 nan 0.000 0.409 16 G N 0.129 108.870 108.800 -0.100 0.000 2.176 16 G HA2 -0.369 3.579 3.960 -0.020 0.000 0.253 16 G HA3 -0.369 3.579 3.960 -0.020 0.000 0.253 16 G C 0.156 175.005 174.900 -0.085 0.000 0.979 16 G CA 0.610 45.655 45.100 -0.091 0.000 0.641 16 G HN 0.514 nan 8.290 nan 0.000 0.530 17 R N -0.518 119.929 120.500 -0.089 0.000 2.725 17 R HA 0.755 5.083 4.340 -0.020 0.000 0.277 17 R C -0.160 176.083 176.300 -0.095 0.000 0.987 17 R CA -0.901 55.150 56.100 -0.081 0.000 0.901 17 R CB 1.208 31.470 30.300 -0.063 0.000 1.207 17 R HN 0.156 nan 8.270 nan 0.000 0.463 18 K N 2.574 122.920 120.400 -0.090 0.000 2.412 18 K HA 0.185 4.493 4.320 -0.020 0.000 0.281 18 K C -1.966 174.580 176.600 -0.091 0.000 1.027 18 K CA -1.356 54.871 56.287 -0.100 0.000 0.989 18 K CB 0.437 32.885 32.500 -0.087 0.000 0.935 18 K HN 0.475 nan 8.250 nan 0.000 0.475 19 P HA 0.001 nan 4.420 nan 0.000 0.272 19 P C -0.315 176.941 177.300 -0.073 0.000 1.223 19 P CA -0.095 62.954 63.100 -0.085 0.000 0.784 19 P CB 1.048 32.691 31.700 -0.095 0.000 0.923 20 A N 2.514 125.300 122.820 -0.058 0.000 1.877 20 A HA -0.064 4.244 4.320 -0.020 0.000 0.216 20 A C 0.668 178.220 177.584 -0.053 0.000 1.186 20 A CA 1.588 53.596 52.037 -0.049 0.000 0.620 20 A CB -0.884 18.093 19.000 -0.038 0.000 0.822 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 L N -0.128 121.061 121.223 -0.056 0.000 2.334 21 L HA 0.558 4.886 4.340 -0.020 0.000 0.276 21 L C -0.033 176.787 176.870 -0.084 0.000 1.014 21 L CA 0.272 55.076 54.840 -0.060 0.000 0.815 21 L CB 2.029 44.060 42.059 -0.046 0.000 1.268 21 L HN 0.306 nan 8.230 nan 0.000 0.428 22 S N 0.537 116.174 115.700 -0.104 0.000 2.543 22 S HA 0.964 5.422 4.470 -0.020 0.000 0.271 22 S C -0.796 173.693 174.600 -0.185 0.000 1.148 22 S CA -0.401 57.703 58.200 -0.159 0.000 0.914 22 S CB 1.786 64.870 63.200 -0.193 0.000 1.096 22 S HN 0.777 nan 8.310 nan 0.000 0.471 23 S N 0.690 116.246 115.700 -0.241 0.000 2.661 23 S HA 0.715 5.173 4.470 -0.020 0.000 0.268 23 S C -1.979 172.425 174.600 -0.327 0.000 1.162 23 S CA -1.178 56.882 58.200 -0.234 0.000 0.817 23 S CB 0.054 63.211 63.200 -0.072 0.000 1.141 23 S HN 0.812 nan 8.310 nan 0.000 0.477 24 W N 1.187 122.461 121.300 -0.043 0.000 2.351 24 W HA 0.599 5.245 4.660 -0.023 0.000 0.311 24 W C -0.013 176.473 176.519 -0.056 0.000 1.168 24 W CA -0.037 57.278 57.345 -0.050 0.000 1.200 24 W CB 1.649 31.084 29.460 -0.042 0.000 1.221 24 W HN 0.613 nan 8.180 nan 0.000 0.519 25 T N 4.142 118.783 114.554 0.144 0.000 2.824 25 T HA 0.424 4.762 4.350 -0.020 0.000 0.282 25 T C -0.166 174.468 174.700 -0.110 0.000 0.993 25 T CA -0.989 61.084 62.100 -0.046 0.000 0.967 25 T CB 0.957 69.729 68.868 -0.159 0.000 0.960 25 T HN 0.182 nan 8.240 nan 0.000 0.441 26 R N 2.090 122.511 120.500 -0.130 0.000 2.340 26 R HA 0.523 4.851 4.340 -0.020 0.000 0.300 26 R C -1.137 175.123 176.300 -0.067 0.000 1.069 26 R CA -0.311 55.807 56.100 0.029 0.000 0.984 26 R CB 0.532 30.942 30.300 0.183 0.000 1.003 26 R HN 0.565 nan 8.270 nan 0.000 0.459 27 Y N 0.697 121.175 120.300 0.298 0.000 2.588 27 Y HA 0.263 4.804 4.550 -0.014 0.000 0.343 27 Y C -0.718 175.048 175.900 -0.223 0.000 1.065 27 Y CA -1.029 57.196 58.100 0.209 0.000 1.038 27 Y CB 1.530 40.165 38.460 0.292 0.000 1.297 27 Y HN 0.553 nan 8.280 nan 0.000 0.467 28 W N 3.976 125.104 121.300 -0.288 0.000 2.391 28 W HA 0.706 5.353 4.660 -0.023 0.000 0.311 28 W C -1.828 174.736 176.519 0.075 0.000 1.087 28 W CA -0.762 56.359 57.345 -0.372 0.000 1.209 28 W CB 1.397 30.632 29.460 -0.374 0.000 1.273 28 W HN 0.293 nan 8.180 nan 0.000 0.482 29 V N 6.911 126.633 119.914 -0.320 0.000 2.495 29 V HA 0.411 4.519 4.120 -0.020 0.000 0.298 29 V C -0.325 175.735 176.094 -0.057 0.000 1.031 29 V CA -0.824 61.346 62.300 -0.216 0.000 0.871 29 V CB 1.669 33.214 31.823 -0.464 0.000 0.988 29 V HN 0.281 nan 8.190 nan 0.000 0.432 30 V N 5.573 125.532 119.914 0.075 0.000 2.487 30 V HA 0.459 4.567 4.120 -0.020 0.000 0.298 30 V C -0.599 175.511 176.094 0.027 0.000 1.028 30 V CA -0.624 61.751 62.300 0.125 0.000 0.860 30 V CB 1.822 33.811 31.823 0.276 0.000 0.991 30 V HN 0.681 nan 8.190 nan 0.000 0.427 31 L N 4.685 125.899 121.223 -0.016 0.000 2.264 31 L HA 0.651 4.979 4.340 -0.020 0.000 0.287 31 L C 0.105 176.924 176.870 -0.086 0.000 1.039 31 L CA 0.608 55.408 54.840 -0.066 0.000 0.829 31 L CB 1.408 43.412 42.059 -0.091 0.000 1.211 31 L HN 0.638 nan 8.230 nan 0.000 0.427 32 S N 4.365 120.029 115.700 -0.060 0.000 2.594 32 S HA 0.723 5.181 4.470 -0.020 0.000 0.322 32 S C 0.585 175.152 174.600 -0.056 0.000 1.085 32 S CA 0.255 58.427 58.200 -0.047 0.000 1.116 32 S CB 0.081 63.275 63.200 -0.010 0.000 0.979 32 S HN 1.424 nan 8.310 nan 0.000 0.465 33 G N 4.316 113.079 108.800 -0.062 0.000 2.557 33 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.292 33 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.292 33 G C 0.604 175.463 174.900 -0.069 0.000 1.162 33 G CA 0.131 45.198 45.100 -0.056 0.000 0.964 33 G HN 1.789 nan 8.290 nan 0.000 0.541 34 A N -0.268 122.508 122.820 -0.072 0.000 2.594 34 A HA 0.681 4.989 4.320 -0.020 0.000 0.287 34 A C 0.588 178.093 177.584 -0.132 0.000 1.227 34 A CA 1.433 53.413 52.037 -0.096 0.000 0.952 34 A CB 0.311 19.264 19.000 -0.078 0.000 1.161 34 A HN 1.129 nan 8.150 nan 0.000 0.524 35 T N 0.880 115.366 114.554 -0.113 0.000 2.823 35 T HA 0.578 4.916 4.350 -0.020 0.000 0.279 35 T C -0.461 174.161 174.700 -0.130 0.000 0.998 35 T CA -0.201 61.824 62.100 -0.124 0.000 0.994 35 T CB 1.329 70.151 68.868 -0.077 0.000 0.960 35 T HN 0.228 nan 8.240 nan 0.000 0.448 36 L N 3.953 125.074 121.223 -0.170 0.000 2.282 36 L HA 0.549 4.877 4.340 -0.020 0.000 0.288 36 L C -0.614 176.151 176.870 -0.176 0.000 1.033 36 L CA -0.793 53.914 54.840 -0.222 0.000 0.807 36 L CB 0.896 42.749 42.059 -0.343 0.000 1.209 36 L HN 0.380 nan 8.230 nan 0.000 0.423 37 L N 3.908 125.027 121.223 -0.174 0.000 2.322 37 L HA 0.476 4.804 4.340 -0.020 0.000 0.281 37 L C -1.088 175.646 176.870 -0.226 0.000 1.014 37 L CA -0.592 54.165 54.840 -0.138 0.000 0.815 37 L CB 1.244 43.266 42.059 -0.062 0.000 1.247 37 L HN 0.392 nan 8.230 nan 0.000 0.421 38 Y N 1.783 121.896 120.300 -0.312 0.000 2.352 38 Y HA 0.478 5.015 4.550 -0.022 0.000 0.339 38 Y C -0.808 174.950 175.900 -0.237 0.000 0.992 38 Y CA -0.538 57.417 58.100 -0.241 0.000 1.100 38 Y CB 1.533 39.700 38.460 -0.487 0.000 1.192 38 Y HN 0.321 nan 8.280 nan 0.000 0.458 39 Y N 1.374 121.917 120.300 0.406 0.000 2.328 39 Y HA 0.520 5.057 4.550 -0.022 0.000 0.333 39 Y C 0.717 176.972 175.900 0.592 0.000 0.958 39 Y CA -1.225 57.128 58.100 0.422 0.000 1.167 39 Y CB 1.538 40.221 38.460 0.373 0.000 1.151 39 Y HN 0.761 nan 8.280 nan 0.000 0.470 40 G N 1.307 110.480 108.800 0.621 0.000 2.634 40 G HA2 0.451 4.399 3.960 -0.020 0.000 0.255 40 G HA3 0.451 4.399 3.960 -0.020 0.000 0.255 40 G C -0.298 174.897 174.900 0.492 0.000 1.205 40 G CA -0.462 44.942 45.100 0.506 0.000 0.884 40 G HN 0.819 nan 8.290 nan 0.000 0.549 41 A N 0.054 123.052 122.820 0.297 0.000 2.425 41 A HA 0.373 4.681 4.320 -0.020 0.000 0.249 41 A C 1.354 178.933 177.584 -0.008 0.000 1.084 41 A CA -0.131 51.911 52.037 0.008 0.000 0.781 41 A CB 0.584 19.513 19.000 -0.118 0.000 1.019 41 A HN 0.744 nan 8.150 nan 0.000 0.490 42 K N 0.488 120.842 120.400 -0.077 0.000 2.116 42 K HA -0.027 4.281 4.320 -0.020 0.000 0.203 42 K C 1.028 177.603 176.600 -0.043 0.000 1.052 42 K CA 1.580 57.854 56.287 -0.021 0.000 0.952 42 K CB -0.046 32.444 32.500 -0.018 0.000 0.729 42 K HN 0.893 nan 8.250 nan 0.000 0.446 43 S N -1.519 114.125 115.700 -0.093 0.000 3.939 43 S HA 0.234 4.692 4.470 -0.020 0.000 0.302 43 S C 0.893 175.428 174.600 -0.108 0.000 1.108 43 S CA -0.836 57.314 58.200 -0.083 0.000 1.225 43 S CB 0.111 63.264 63.200 -0.077 0.000 1.467 43 S HN -0.006 nan 8.310 nan 0.000 0.735 44 L N -0.051 121.108 121.223 -0.106 0.000 2.307 44 L HA 0.370 4.698 4.340 -0.020 0.000 0.211 44 L C 1.338 178.118 176.870 -0.150 0.000 1.099 44 L CA 0.373 55.153 54.840 -0.101 0.000 0.816 44 L CB -0.211 41.804 42.059 -0.073 0.000 0.952 44 L HN 0.477 nan 8.230 nan 0.000 0.455 45 R N 1.379 121.743 120.500 -0.228 0.000 2.248 45 R HA 0.334 4.662 4.340 -0.020 0.000 0.337 45 R C -0.125 175.832 176.300 -0.572 0.000 1.106 45 R CA 0.012 55.886 56.100 -0.378 0.000 0.959 45 R CB 0.534 30.572 30.300 -0.438 0.000 1.075 45 R HN 0.057 nan 8.270 nan 0.000 0.480 46 G N 1.655 110.253 108.800 -0.338 0.000 4.332 46 G HA2 0.141 4.090 3.960 -0.020 0.000 0.321 46 G HA3 0.141 4.090 3.960 -0.020 0.000 0.321 46 G C 0.050 175.109 174.900 0.266 0.000 1.439 46 G CA -0.268 44.714 45.100 -0.197 0.000 0.900 46 G HN 0.643 nan 8.290 nan 0.000 0.515 47 T N -0.097 114.759 114.554 0.503 0.000 3.019 47 T HA 0.177 4.516 4.350 -0.020 0.000 0.247 47 T C 0.375 175.433 174.700 0.595 0.000 0.992 47 T CA 0.382 62.794 62.100 0.520 0.000 1.036 47 T CB 0.118 69.172 68.868 0.310 0.000 1.063 47 T HN 0.292 nan 8.240 nan 0.000 0.476 48 D N 0.938 121.610 120.400 0.453 0.000 2.348 48 D HA 0.374 5.002 4.640 -0.020 0.000 0.249 48 D C 1.093 177.313 176.300 -0.133 0.000 1.110 48 D CA -0.418 53.596 54.000 0.023 0.000 0.967 48 D CB 0.894 41.485 40.800 -0.348 0.000 1.139 48 D HN -0.015 nan 8.370 nan 0.000 0.466 49 R N 1.535 121.692 120.500 -0.573 0.000 2.105 49 R HA -0.181 4.147 4.340 -0.020 0.000 0.239 49 R C 1.609 177.627 176.300 -0.470 0.000 1.135 49 R CA 1.854 57.327 56.100 -1.045 0.000 0.967 49 R CB -0.254 29.367 30.300 -1.130 0.000 0.861 49 R HN 0.513 nan 8.270 nan 0.000 0.442 50 K N -1.328 118.830 120.400 -0.403 0.000 2.442 50 K HA -0.124 4.184 4.320 -0.020 0.000 0.198 50 K C 0.670 177.156 176.600 -0.190 0.000 1.042 50 K CA 1.330 57.444 56.287 -0.288 0.000 0.958 50 K CB -0.181 32.148 32.500 -0.284 0.000 0.766 50 K HN 0.324 nan 8.250 nan 0.000 0.474 51 H N -0.459 118.549 119.070 -0.104 0.000 2.539 51 H HA 0.134 4.686 4.556 -0.007 0.000 0.267 51 H C -0.358 174.695 175.328 -0.458 0.000 0.982 51 H CA 0.227 56.123 56.048 -0.254 0.000 1.146 51 H CB -0.208 29.368 29.762 -0.310 0.000 1.382 51 H HN 0.187 nan 8.280 nan 0.000 0.577 52 Y N 0.409 120.753 120.300 0.074 0.000 2.562 52 Y HA 0.287 4.832 4.550 -0.009 0.000 0.343 52 Y C 0.735 176.678 175.900 0.072 0.000 1.025 52 Y CA -1.197 56.979 58.100 0.127 0.000 1.082 52 Y CB 1.405 40.003 38.460 0.230 0.000 1.264 52 Y HN -0.269 nan 8.280 nan 0.000 0.478 53 K N 0.108 120.700 120.400 0.320 0.000 2.397 53 K HA 0.042 4.350 4.320 -0.020 0.000 0.265 53 K C 0.895 177.640 176.600 0.242 0.000 0.982 53 K CA 0.582 57.019 56.287 0.250 0.000 0.931 53 K CB 0.466 33.133 32.500 0.279 0.000 0.943 53 K HN 0.835 nan 8.250 nan 0.000 0.501 54 S N -0.598 115.206 115.700 0.174 0.000 2.478 54 S HA -0.060 4.398 4.470 -0.020 0.000 0.222 54 S C 0.919 175.699 174.600 0.300 0.000 1.008 54 S CA 0.190 58.469 58.200 0.131 0.000 0.928 54 S CB 0.282 63.519 63.200 0.062 0.000 0.781 54 S HN 0.586 nan 8.310 nan 0.000 0.518 55 T N 4.686 119.424 114.554 0.308 0.000 2.767 55 T HA 0.492 4.830 4.350 -0.020 0.000 0.284 55 T C -2.970 171.855 174.700 0.208 0.000 0.973 55 T CA -2.301 59.949 62.100 0.251 0.000 0.996 55 T CB 1.138 70.089 68.868 0.137 0.000 0.927 55 T HN 0.113 nan 8.240 nan 0.000 0.456 56 P HA 0.246 nan 4.420 nan 0.000 0.271 56 P C 0.656 177.882 177.300 -0.125 0.000 1.216 56 P CA -0.152 62.696 63.100 -0.421 0.000 0.776 56 P CB 1.018 32.340 31.700 -0.630 0.000 0.881 57 G N 2.392 111.149 108.800 -0.072 0.000 2.796 57 G HA2 0.052 4.000 3.960 -0.020 0.000 0.210 57 G HA3 0.052 4.000 3.960 -0.020 0.000 0.210 57 G C 0.436 175.309 174.900 -0.046 0.000 1.146 57 G CA 0.139 45.242 45.100 0.005 0.000 0.779 57 G HN 0.421 nan 8.290 nan 0.000 0.535 58 K N -0.508 119.841 120.400 -0.086 0.000 2.502 58 K HA 0.517 4.825 4.320 -0.020 0.000 0.257 58 K C -1.497 175.091 176.600 -0.021 0.000 0.938 58 K CA -0.754 55.468 56.287 -0.108 0.000 0.819 58 K CB 2.689 34.983 32.500 -0.344 0.000 1.333 58 K HN 0.014 nan 8.250 nan 0.000 0.434 59 K N 1.988 122.377 120.400 -0.017 0.000 2.601 59 K HA 0.390 4.698 4.320 -0.020 0.000 0.249 59 K C -1.868 174.726 176.600 -0.010 0.000 0.966 59 K CA -0.573 55.710 56.287 -0.007 0.000 0.827 59 K CB 1.616 34.099 32.500 -0.028 0.000 1.178 59 K HN 0.312 nan 8.250 nan 0.000 0.437 60 V N 2.484 122.386 119.914 -0.021 0.000 2.569 60 V HA 0.306 4.414 4.120 -0.020 0.000 0.301 60 V C -0.360 175.612 176.094 -0.203 0.000 1.044 60 V CA -0.925 61.325 62.300 -0.084 0.000 0.874 60 V CB 1.675 33.444 31.823 -0.089 0.000 1.002 60 V HN 0.818 nan 8.190 nan 0.000 0.424 61 S N 4.697 120.291 115.700 -0.176 0.000 2.528 61 S HA 0.433 4.891 4.470 -0.020 0.000 0.277 61 S C 0.650 174.949 174.600 -0.501 0.000 1.297 61 S CA -0.494 57.573 58.200 -0.222 0.000 1.052 61 S CB 0.346 63.495 63.200 -0.085 0.000 0.917 61 S HN 0.746 nan 8.310 nan 0.000 0.492 62 I N 2.994 123.206 120.570 -0.596 0.000 3.877 62 I HA 0.432 4.590 4.170 -0.020 0.000 0.332 62 I C -0.412 175.515 176.117 -0.316 0.000 1.525 62 I CA -0.653 60.025 61.300 -1.037 0.000 1.146 62 I CB 0.329 37.819 38.000 -0.850 0.000 1.137 62 I HN 0.212 nan 8.210 nan 0.000 0.424 63 V N 3.392 123.243 119.914 -0.105 0.000 2.540 63 V HA 0.271 4.379 4.120 -0.020 0.000 0.297 63 V C 1.574 177.799 176.094 0.220 0.000 1.024 63 V CA 1.348 63.679 62.300 0.050 0.000 1.105 63 V CB 0.043 31.890 31.823 0.040 0.000 0.938 63 V HN 0.846 nan 8.190 nan 0.000 0.482 64 G N 3.633 112.555 108.800 0.204 0.000 2.179 64 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.260 64 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.260 64 G C -0.113 174.977 174.900 0.316 0.000 0.977 64 G CA -0.002 45.232 45.100 0.224 0.000 0.641 64 G HN 0.579 nan 8.290 nan 0.000 0.533 68 Q N 4.961 124.964 119.800 0.338 0.000 2.397 68 Q HA 0.701 5.029 4.340 -0.020 0.000 0.275 68 Q C -1.454 174.672 176.000 0.209 0.000 1.090 68 Q CA -0.711 55.240 55.803 0.246 0.000 0.809 68 Q CB 3.211 32.054 28.738 0.175 0.000 1.362 68 Q HN 0.708 nan 8.270 nan 0.000 0.431 69 L N 3.452 124.681 121.223 0.010 0.000 2.294 69 L HA 0.359 4.687 4.340 -0.020 0.000 0.283 69 L C -1.339 175.541 176.870 0.017 0.000 1.015 69 L CA -1.463 53.366 54.840 -0.018 0.000 0.831 69 L CB 1.456 43.365 42.059 -0.250 0.000 1.217 69 L HN 0.603 nan 8.230 nan 0.000 0.420 70 P HA -0.093 nan 4.420 nan 0.000 0.233 70 P C 0.233 177.567 177.300 0.056 0.000 1.167 70 P CA 0.352 63.496 63.100 0.073 0.000 0.770 70 P CB 0.131 31.894 31.700 0.105 0.000 0.837 71 D N 0.278 120.705 120.400 0.045 0.000 2.686 71 D HA -0.173 4.455 4.640 -0.020 0.000 0.235 71 D C -0.708 175.621 176.300 0.048 0.000 1.160 71 D CA 0.632 54.653 54.000 0.035 0.000 0.645 71 D CB -1.507 39.302 40.800 0.016 0.000 1.039 71 D HN 0.142 nan 8.370 nan 0.000 0.423 72 D N -0.369 120.073 120.400 0.071 0.000 2.427 72 D HA 0.273 4.901 4.640 -0.020 0.000 0.226 72 D C -1.647 174.681 176.300 0.046 0.000 1.076 72 D CA -2.277 51.767 54.000 0.074 0.000 0.849 72 D CB 1.446 42.328 40.800 0.137 0.000 1.052 72 D HN 0.039 nan 8.370 nan 0.000 0.515 73 P HA -0.125 nan 4.420 nan 0.000 0.221 73 P C 1.015 178.279 177.300 -0.061 0.000 1.145 73 P CA 0.796 63.890 63.100 -0.009 0.000 0.795 73 P CB 0.408 32.102 31.700 -0.009 0.000 0.775 74 E N -1.060 119.066 120.200 -0.123 0.000 2.152 74 E HA -0.144 4.194 4.350 -0.020 0.000 0.192 74 E C 0.189 176.449 176.600 -0.568 0.000 0.983 74 E CA 0.765 56.964 56.400 -0.336 0.000 0.818 74 E CB 0.063 29.532 29.700 -0.386 0.000 0.758 74 E HN 0.330 nan 8.360 nan 0.000 0.467 75 H N -0.391 118.698 119.070 0.031 0.000 2.429 75 H HA 0.147 4.691 4.556 -0.021 0.000 0.231 75 H C -2.028 173.324 175.328 0.039 0.000 1.416 75 H CA -1.542 54.522 56.048 0.027 0.000 1.443 75 H CB 1.333 31.122 29.762 0.045 0.000 1.591 75 H HN 0.231 nan 8.280 nan 0.000 0.507 76 P HA -0.107 nan 4.420 nan 0.000 0.225 76 P C 0.679 178.053 177.300 0.123 0.000 1.148 76 P CA 1.042 64.199 63.100 0.096 0.000 0.779 76 P CB 0.423 32.163 31.700 0.067 0.000 0.780 77 D N -1.041 119.431 120.400 0.120 0.000 2.388 77 D HA 0.063 4.691 4.640 -0.020 0.000 0.221 77 D C 0.421 176.806 176.300 0.142 0.000 1.133 77 D CA -0.364 53.717 54.000 0.136 0.000 0.831 77 D CB -0.023 40.831 40.800 0.091 0.000 0.962 77 D HN 0.086 nan 8.370 nan 0.000 0.502 78 I N 1.241 121.903 120.570 0.154 0.000 2.577 78 I HA 0.434 4.592 4.170 -0.020 0.000 0.305 78 I C -0.081 176.201 176.117 0.275 0.000 0.986 78 I CA -0.995 60.391 61.300 0.144 0.000 1.189 78 I CB 1.063 39.143 38.000 0.133 0.000 1.355 78 I HN -0.044 nan 8.210 nan 0.000 0.476 79 F N 2.301 122.374 119.950 0.205 0.000 2.613 79 F HA 0.669 5.184 4.527 -0.019 0.000 0.310 79 F C -0.721 175.251 175.800 0.286 0.000 1.085 79 F CA -0.990 57.132 58.000 0.204 0.000 0.945 79 F CB 1.437 40.547 39.000 0.183 0.000 1.298 79 F HN 0.464 nan 8.300 nan 0.000 0.455 80 Q N 2.291 122.399 119.800 0.514 0.000 2.342 80 Q HA 0.711 5.039 4.340 -0.020 0.000 0.267 80 Q C -2.212 174.106 176.000 0.530 0.000 1.038 80 Q CA -1.148 54.901 55.803 0.411 0.000 0.832 80 Q CB 2.403 31.290 28.738 0.248 0.000 1.323 80 Q HN 0.903 nan 8.270 nan 0.000 0.448 81 L N 3.768 125.331 121.223 0.566 0.000 2.385 81 L HA 0.589 4.917 4.340 -0.020 0.000 0.273 81 L C -1.760 175.401 176.870 0.485 0.000 0.990 81 L CA -0.246 54.966 54.840 0.619 0.000 0.821 81 L CB 1.928 44.499 42.059 0.854 0.000 1.279 81 L HN 0.685 nan 8.230 nan 0.000 0.412 82 N N 3.095 121.995 118.700 0.333 0.000 2.258 82 N HA 0.384 5.112 4.740 -0.020 0.000 0.299 82 N C -1.133 174.191 175.510 -0.310 0.000 1.047 82 N CA -0.732 52.332 53.050 0.022 0.000 0.814 82 N CB 1.806 40.286 38.487 -0.011 0.000 1.413 82 N HN 0.701 nan 8.380 nan 0.000 0.478 83 N N 1.298 119.484 118.700 -0.856 0.000 2.347 83 N HA 0.261 4.989 4.740 -0.020 0.000 0.253 83 N C -2.013 173.089 175.510 -0.679 0.000 1.274 83 N CA -1.161 50.939 53.050 -1.583 0.000 0.941 83 N CB -0.051 37.553 38.487 -1.472 0.000 1.200 83 N HN 0.128 nan 8.380 nan 0.000 0.514 84 P HA -0.170 nan 4.420 nan 0.000 0.216 84 P C 0.346 177.556 177.300 -0.150 0.000 1.157 84 P CA 1.886 64.867 63.100 -0.198 0.000 0.880 84 P CB -0.039 31.607 31.700 -0.090 0.000 0.791 85 D N -1.503 118.798 120.400 -0.166 0.000 2.328 85 D HA -0.017 4.611 4.640 -0.020 0.000 0.221 85 D C 0.215 176.438 176.300 -0.128 0.000 1.072 85 D CA -0.066 53.864 54.000 -0.117 0.000 0.850 85 D CB -0.765 39.980 40.800 -0.091 0.000 0.922 85 D HN 0.068 nan 8.370 nan 0.000 0.516 86 K N -1.139 119.157 120.400 -0.174 0.000 3.130 86 K HA -0.152 4.156 4.320 -0.020 0.000 0.282 86 K C 1.186 177.687 176.600 -0.164 0.000 1.145 86 K CA 0.637 56.827 56.287 -0.161 0.000 0.831 86 K CB -1.849 30.590 32.500 -0.101 0.000 1.226 86 K HN 0.384 nan 8.250 nan 0.000 0.478 87 G N 0.006 108.696 108.800 -0.182 0.000 2.603 87 G HA2 -0.056 3.892 3.960 -0.020 0.000 0.214 87 G HA3 -0.056 3.892 3.960 -0.020 0.000 0.214 87 G C 0.239 175.014 174.900 -0.208 0.000 1.140 87 G CA 0.074 45.077 45.100 -0.162 0.000 0.800 87 G HN 0.175 nan 8.290 nan 0.000 0.533 88 N N -0.048 118.487 118.700 -0.276 0.000 2.443 88 N HA 0.556 5.284 4.740 -0.020 0.000 0.269 88 N C -1.239 173.983 175.510 -0.480 0.000 0.985 88 N CA -0.211 52.619 53.050 -0.366 0.000 0.921 88 N CB 2.442 40.802 38.487 -0.210 0.000 1.195 88 N HN -0.126 nan 8.380 nan 0.000 0.492 89 V N 3.115 122.651 119.914 -0.630 0.000 2.638 89 V HA 0.538 4.646 4.120 -0.020 0.000 0.306 89 V C -1.162 174.533 176.094 -0.665 0.000 1.052 89 V CA -0.691 61.343 62.300 -0.443 0.000 0.885 89 V CB 1.040 32.724 31.823 -0.231 0.000 0.999 89 V HN 0.498 nan 8.190 nan 0.000 0.424 90 Y N 2.013 122.332 120.300 0.031 0.000 2.545 90 Y HA 0.668 5.206 4.550 -0.020 0.000 0.348 90 Y C 0.020 175.885 175.900 -0.058 0.000 1.002 90 Y CA -1.016 57.033 58.100 -0.086 0.000 1.039 90 Y CB 2.144 40.528 38.460 -0.126 0.000 1.271 90 Y HN 0.412 nan 8.280 nan 0.000 0.467 91 K N 1.628 121.985 120.400 -0.072 0.000 2.259 91 K HA 0.668 4.976 4.320 -0.020 0.000 0.249 91 K C -1.821 174.718 176.600 -0.101 0.000 0.942 91 K CA -0.709 55.588 56.287 0.016 0.000 0.816 91 K CB 1.587 34.131 32.500 0.073 0.000 1.155 91 K HN 0.488 nan 8.250 nan 0.000 0.428 92 F N 1.188 121.010 119.950 -0.215 0.000 2.540 92 F HA 0.302 4.817 4.527 -0.021 0.000 0.317 92 F C -0.070 175.530 175.800 -0.333 0.000 1.104 92 F CA -0.793 56.985 58.000 -0.369 0.000 0.913 92 F CB 2.200 40.449 39.000 -1.251 0.000 1.170 92 F HN 0.225 nan 8.300 nan 0.000 0.450 93 Q N 0.928 120.695 119.800 -0.056 0.000 2.271 93 Q HA 0.317 4.645 4.340 -0.020 0.000 0.258 93 Q C 0.415 176.366 176.000 -0.082 0.000 0.936 93 Q CA -0.345 55.339 55.803 -0.198 0.000 0.909 93 Q CB 1.994 30.435 28.738 -0.494 0.000 1.253 93 Q HN 0.841 nan 8.270 nan 0.000 0.440 94 T N -1.822 112.736 114.554 0.008 0.000 3.023 94 T HA 0.296 4.634 4.350 -0.020 0.000 0.253 94 T C 1.198 175.943 174.700 0.074 0.000 1.038 94 T CA 0.471 62.624 62.100 0.088 0.000 0.962 94 T CB 0.421 69.466 68.868 0.295 0.000 1.018 94 T HN 0.875 nan 8.240 nan 0.000 0.521 95 G N 1.325 110.146 108.800 0.035 0.000 2.258 95 G HA2 -0.168 3.780 3.960 -0.020 0.000 0.233 95 G HA3 -0.168 3.780 3.960 -0.020 0.000 0.233 95 G C 0.233 175.174 174.900 0.069 0.000 1.006 95 G CA 0.335 45.447 45.100 0.021 0.000 0.620 95 G HN 1.735 nan 8.290 nan 0.000 0.511 96 S N -1.518 114.273 115.700 0.152 0.000 2.547 96 S HA 0.704 5.162 4.470 -0.020 0.000 0.270 96 S C 0.341 175.094 174.600 0.254 0.000 1.150 96 S CA 0.436 58.760 58.200 0.207 0.000 0.850 96 S CB 2.072 65.439 63.200 0.279 0.000 1.118 96 S HN 0.782 nan 8.310 nan 0.000 0.461 97 R N 0.953 121.578 120.500 0.209 0.000 2.091 97 R HA -0.002 4.326 4.340 -0.020 0.000 0.238 97 R C 1.758 178.180 176.300 0.204 0.000 1.136 97 R CA 2.247 58.456 56.100 0.182 0.000 0.959 97 R CB -1.201 29.182 30.300 0.138 0.000 0.856 97 R HN 0.728 nan 8.270 nan 0.000 0.437 98 F N 0.568 120.600 119.950 0.137 0.000 2.095 98 F HA -0.269 4.246 4.527 -0.021 0.000 0.298 98 F C 2.139 177.983 175.800 0.074 0.000 1.104 98 F CA 2.213 60.267 58.000 0.089 0.000 1.232 98 F CB -0.328 38.718 39.000 0.078 0.000 0.987 98 F HN 0.212 nan 8.300 nan 0.000 0.475 99 H N -0.723 118.518 119.070 0.286 0.000 2.457 99 H HA -0.009 4.536 4.556 -0.018 0.000 0.294 99 H C 2.310 177.814 175.328 0.292 0.000 1.064 99 H CA 0.883 57.092 56.048 0.270 0.000 1.330 99 H CB -0.332 29.658 29.762 0.380 0.000 1.395 99 H HN 0.420 nan 8.280 nan 0.000 0.541 100 A N 1.248 124.277 122.820 0.348 0.000 1.902 100 A HA -0.117 4.191 4.320 -0.020 0.000 0.217 100 A C 2.524 180.204 177.584 0.159 0.000 1.181 100 A CA 0.995 53.245 52.037 0.355 0.000 0.623 100 A CB -0.662 18.523 19.000 0.308 0.000 0.818 100 A HN 0.250 nan 8.150 nan 0.000 0.443 101 I N -0.921 119.647 120.570 -0.003 0.000 2.252 101 I HA -0.213 3.945 4.170 -0.020 0.000 0.245 101 I C 2.425 178.427 176.117 -0.191 0.000 1.102 101 I CA 1.058 62.289 61.300 -0.115 0.000 1.385 101 I CB -0.244 37.623 38.000 -0.222 0.000 1.064 101 I HN 0.380 nan 8.210 nan 0.000 0.414 102 L N 0.199 121.215 121.223 -0.345 0.000 2.017 102 L HA -0.179 4.149 4.340 -0.020 0.000 0.208 102 L C 2.127 178.848 176.870 -0.249 0.000 1.073 102 L CA 1.973 56.575 54.840 -0.396 0.000 0.745 102 L CB -0.836 40.914 42.059 -0.515 0.000 0.894 102 L HN 0.202 nan 8.230 nan 0.000 0.432 103 W N -0.628 120.543 121.300 -0.216 0.000 2.358 103 W HA -0.223 4.424 4.660 -0.020 0.000 0.303 103 W C 2.869 179.092 176.519 -0.493 0.000 1.208 103 W CA 1.857 59.002 57.345 -0.333 0.000 1.274 103 W CB -0.530 28.657 29.460 -0.455 0.000 1.138 103 W HN 0.385 nan 8.180 nan 0.000 0.515 104 H N 1.206 120.094 119.070 -0.304 0.000 2.352 104 H HA -0.202 4.342 4.556 -0.020 0.000 0.299 104 H C 2.161 177.355 175.328 -0.223 0.000 1.097 104 H CA 2.178 58.045 56.048 -0.301 0.000 1.311 104 H CB -0.247 29.405 29.762 -0.182 0.000 1.377 104 H HN 0.171 nan 8.280 nan 0.000 0.504 105 K N -0.357 119.863 120.400 -0.299 0.000 2.009 105 K HA -0.201 4.107 4.320 -0.020 0.000 0.210 105 K C 2.172 178.519 176.600 -0.422 0.000 1.049 105 K CA 1.682 57.737 56.287 -0.388 0.000 0.929 105 K CB -0.254 31.986 32.500 -0.434 0.000 0.714 105 K HN 0.420 nan 8.250 nan 0.000 0.440 106 H N 0.488 119.391 119.070 -0.279 0.000 2.389 106 H HA -0.061 4.483 4.556 -0.020 0.000 0.299 106 H C 2.252 177.442 175.328 -0.229 0.000 1.081 106 H CA 1.411 57.304 56.048 -0.257 0.000 1.345 106 H CB -0.083 29.484 29.762 -0.325 0.000 1.393 106 H HN 0.217 nan 8.280 nan 0.000 0.520 107 L N 0.119 121.259 121.223 -0.139 0.000 2.109 107 L HA -0.136 4.192 4.340 -0.020 0.000 0.207 107 L C 2.314 179.080 176.870 -0.172 0.000 1.086 107 L CA 1.239 55.990 54.840 -0.147 0.000 0.760 107 L CB -0.262 41.679 42.059 -0.196 0.000 0.910 107 L HN 0.153 nan 8.230 nan 0.000 0.437 108 D N -0.004 120.215 120.400 -0.303 0.000 2.117 108 D HA -0.220 4.408 4.640 -0.020 0.000 0.197 108 D C 1.719 177.930 176.300 -0.147 0.000 0.987 108 D CA 1.299 55.140 54.000 -0.265 0.000 0.829 108 D CB 0.157 40.687 40.800 -0.449 0.000 0.961 108 D HN 0.196 nan 8.370 nan 0.000 0.460 109 D N -0.151 120.161 120.400 -0.146 0.000 2.097 109 D HA -0.124 4.504 4.640 -0.020 0.000 0.195 109 D C 2.046 178.310 176.300 -0.061 0.000 0.989 109 D CA 1.400 55.347 54.000 -0.089 0.000 0.827 109 D CB -0.596 40.157 40.800 -0.078 0.000 0.966 109 D HN 0.310 nan 8.370 nan 0.000 0.456 110 A N 0.531 123.312 122.820 -0.065 0.000 1.908 110 A HA -0.205 4.103 4.320 -0.020 0.000 0.218 110 A C 2.514 180.072 177.584 -0.044 0.000 1.181 110 A CA 1.401 53.402 52.037 -0.059 0.000 0.627 110 A CB -0.986 17.967 19.000 -0.078 0.000 0.818 110 A HN 0.363 nan 8.150 nan 0.000 0.445 111 C N -0.762 118.522 119.300 -0.027 0.000 2.419 111 C HA -0.024 4.424 4.460 -0.020 0.000 0.281 111 C C 2.077 177.087 174.990 0.034 0.000 1.336 111 C CA 1.255 60.292 59.018 0.031 0.000 1.770 111 C CB -1.036 26.752 27.740 0.079 0.000 1.929 111 C HN 0.557 nan 8.230 nan 0.000 0.509 112 K N 0.702 121.104 120.400 0.005 0.000 2.440 112 K HA 0.094 4.402 4.320 -0.020 0.000 0.206 112 K C 0.901 177.499 176.600 -0.003 0.000 1.025 112 K CA -0.080 56.211 56.287 0.006 0.000 1.135 112 K CB 0.375 32.873 32.500 -0.004 0.000 0.856 112 K HN 0.600 nan 8.250 nan 0.000 0.502 113 S N -0.123 115.572 115.700 -0.009 0.000 2.590 113 S HA 0.355 4.813 4.470 -0.020 0.000 0.282 113 S C 0.408 175.004 174.600 -0.007 0.000 1.136 113 S CA -0.747 57.444 58.200 -0.014 0.000 1.030 113 S CB 0.893 64.077 63.200 -0.027 0.000 1.195 113 S HN 0.108 nan 8.310 nan 0.000 0.506 114 S N -0.532 115.161 115.700 -0.012 0.000 2.617 114 S HA 0.570 5.028 4.470 -0.020 0.000 0.283 114 S C -0.427 174.169 174.600 -0.008 0.000 1.189 114 S CA -1.000 57.196 58.200 -0.006 0.000 1.036 114 S CB 0.586 63.782 63.200 -0.007 0.000 1.014 114 S HN 0.680 nan 8.310 nan 0.000 0.522 115 R N 1.321 121.821 120.500 -0.000 0.000 2.349 115 R HA 0.479 4.807 4.340 -0.020 0.000 0.299 115 R C -1.961 174.338 176.300 -0.001 0.000 1.027 115 R CA -1.403 54.697 56.100 0.001 0.000 0.958 115 R CB 0.233 30.541 30.300 0.012 0.000 1.047 115 R HN 0.607 nan 8.270 nan 0.000 0.468 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 116 P CB 0.000 31.697 31.700 -0.005 0.000 0.726