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 1htl_1_E 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 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.145 nan 4.420 nan 0.000 0.266 2 P C -0.022 177.285 177.300 0.011 0.000 1.193 2 P CA 0.155 63.264 63.100 0.016 0.000 0.770 2 P CB 0.647 32.364 31.700 0.027 0.000 0.836 3 Q N -0.159 119.644 119.800 0.006 0.000 2.352 3 Q HA 0.086 4.426 4.340 -0.000 0.000 0.212 3 Q C 0.646 176.645 176.000 -0.001 0.000 0.888 3 Q CA 0.525 56.329 55.803 0.002 0.000 0.934 3 Q CB 0.527 29.265 28.738 0.001 0.000 1.093 3 Q HN 0.759 nan 8.270 nan 0.000 0.523 4 T N -3.717 110.835 114.554 -0.002 0.000 2.865 4 T HA 0.384 4.734 4.350 -0.000 0.000 0.294 4 T C 0.670 175.364 174.700 -0.010 0.000 1.119 4 T CA -0.820 61.275 62.100 -0.008 0.000 1.007 4 T CB 1.197 70.059 68.868 -0.010 0.000 1.225 4 T HN 0.026 nan 8.240 nan 0.000 0.515 5 I N 0.669 121.226 120.570 -0.020 0.000 2.226 5 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 5 I C 2.303 178.404 176.117 -0.027 0.000 1.100 5 I CA 1.734 63.015 61.300 -0.032 0.000 1.374 5 I CB -0.293 37.679 38.000 -0.047 0.000 1.057 5 I HN 0.878 nan 8.210 nan 0.000 0.413 6 T N 0.173 114.714 114.554 -0.022 0.000 2.684 6 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 6 T C 1.690 176.388 174.700 -0.003 0.000 1.036 6 T CA 1.970 64.060 62.100 -0.017 0.000 1.148 6 T CB -0.298 68.559 68.868 -0.017 0.000 0.863 6 T HN 0.476 nan 8.240 nan 0.000 0.436 7 E N 0.625 120.825 120.200 0.000 0.000 2.017 7 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 7 E C 2.222 178.838 176.600 0.027 0.000 0.997 7 E CA 0.913 57.319 56.400 0.008 0.000 0.804 7 E CB -0.299 29.404 29.700 0.005 0.000 0.757 7 E HN 0.421 nan 8.360 nan 0.000 0.448 8 L N 0.421 121.664 121.223 0.033 0.000 2.129 8 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 8 L C 2.471 179.419 176.870 0.130 0.000 1.087 8 L CA 1.527 56.413 54.840 0.076 0.000 0.757 8 L CB -0.256 41.831 42.059 0.047 0.000 0.896 8 L HN 0.399 nan 8.230 nan 0.000 0.434 9 c N -0.879 117.755 118.600 0.056 0.000 2.475 9 c HA -0.031 4.539 4.570 -0.000 0.000 0.279 9 c C 2.912 177.069 174.090 0.112 0.000 1.322 9 c CA 1.049 57.409 56.329 0.051 0.000 1.734 9 c CB -0.697 41.793 42.510 -0.035 0.000 2.005 9 c HN 0.650 nan 8.230 nan 0.000 0.495 10 S N 0.627 116.365 115.700 0.064 0.000 2.500 10 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 10 S C 1.383 176.005 174.600 0.036 0.000 0.989 10 S CA 0.940 59.168 58.200 0.046 0.000 0.951 10 S CB -0.444 62.767 63.200 0.018 0.000 0.759 10 S HN 0.723 nan 8.310 nan 0.000 0.523 11 E N -0.405 119.815 120.200 0.034 0.000 2.502 11 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 11 E C -0.721 175.684 176.600 -0.325 0.000 1.062 11 E CA 0.314 56.633 56.400 -0.134 0.000 0.867 11 E CB 0.215 29.792 29.700 -0.205 0.000 0.888 11 E HN 0.518 nan 8.360 nan 0.000 0.510 12 Y N 0.198 120.522 120.300 0.040 0.000 2.468 12 Y HA 0.367 4.917 4.550 0.000 0.000 0.342 12 Y C 0.466 176.435 175.900 0.116 0.000 1.021 12 Y CA -1.010 57.151 58.100 0.102 0.000 1.079 12 Y CB 1.150 39.683 38.460 0.122 0.000 1.226 12 Y HN -0.298 nan 8.280 nan 0.000 0.460 13 R N 1.142 121.810 120.500 0.280 0.000 2.410 13 R HA 0.243 4.583 4.340 -0.000 0.000 0.288 13 R C -0.248 176.230 176.300 0.298 0.000 1.051 13 R CA -0.300 55.925 56.100 0.208 0.000 1.021 13 R CB 0.343 30.723 30.300 0.133 0.000 1.032 13 R HN 0.929 nan 8.270 nan 0.000 0.481 14 N N -1.121 117.714 118.700 0.225 0.000 2.829 14 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 14 N C -0.734 174.965 175.510 0.314 0.000 1.090 14 N CA 1.233 54.432 53.050 0.249 0.000 0.781 14 N CB -0.924 37.701 38.487 0.230 0.000 1.124 14 N HN 0.768 nan 8.380 nan 0.000 0.559 15 T N -1.644 113.048 114.554 0.230 0.000 2.949 15 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 15 T C -0.520 174.228 174.700 0.081 0.000 1.034 15 T CA -0.693 61.469 62.100 0.104 0.000 1.018 15 T CB 2.462 71.298 68.868 -0.054 0.000 1.135 15 T HN 0.284 nan 8.240 nan 0.000 0.532 16 Q N 0.603 120.439 119.800 0.060 0.000 2.468 16 Q HA 0.478 4.818 4.340 -0.000 0.000 0.263 16 Q C -1.470 174.559 176.000 0.048 0.000 0.979 16 Q CA -1.154 54.674 55.803 0.041 0.000 0.932 16 Q CB 0.913 29.670 28.738 0.032 0.000 1.462 16 Q HN 0.504 nan 8.270 nan 0.000 0.403 17 I N 2.191 122.753 120.570 -0.014 0.000 2.634 17 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 17 I C -0.525 175.571 176.117 -0.034 0.000 1.124 17 I CA 0.093 61.384 61.300 -0.014 0.000 1.417 17 I CB -0.254 37.721 38.000 -0.041 0.000 1.396 17 I HN 0.673 nan 8.210 nan 0.000 0.571 18 Y N 2.825 123.058 120.300 -0.111 0.000 2.346 18 Y HA 0.252 4.802 4.550 0.000 0.000 0.332 18 Y C 0.275 176.092 175.900 -0.138 0.000 0.985 18 Y CA -0.543 57.493 58.100 -0.107 0.000 1.112 18 Y CB 1.947 40.314 38.460 -0.156 0.000 1.170 18 Y HN 0.423 nan 8.280 nan 0.000 0.447 19 T N 5.914 120.477 114.554 0.016 0.000 2.727 19 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 19 T C 1.099 175.772 174.700 -0.045 0.000 0.942 19 T CA -0.171 61.912 62.100 -0.029 0.000 0.997 19 T CB 0.278 69.125 68.868 -0.035 0.000 0.917 19 T HN 0.473 nan 8.240 nan 0.000 0.487 20 I N 2.902 123.397 120.570 -0.126 0.000 2.364 20 I HA 0.070 4.240 4.170 -0.000 0.000 0.241 20 I C 1.507 177.540 176.117 -0.140 0.000 1.082 20 I CA 0.611 61.765 61.300 -0.242 0.000 1.401 20 I CB -1.203 36.480 38.000 -0.528 0.000 1.126 20 I HN 0.716 nan 8.210 nan 0.000 0.429 21 N N 1.998 120.641 118.700 -0.094 0.000 2.725 21 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 21 N C -0.668 174.839 175.510 -0.005 0.000 1.031 21 N CA 0.856 53.884 53.050 -0.036 0.000 0.720 21 N CB -0.671 37.801 38.487 -0.025 0.000 0.930 21 N HN 0.568 nan 8.380 nan 0.000 0.543 22 D N -1.203 119.207 120.400 0.017 0.000 2.639 22 D HA 0.364 5.004 4.640 -0.000 0.000 0.271 22 D C -1.104 175.316 176.300 0.200 0.000 1.254 22 D CA -0.641 53.417 54.000 0.097 0.000 0.810 22 D CB 0.854 41.723 40.800 0.116 0.000 1.351 22 D HN 0.365 nan 8.370 nan 0.000 0.427 23 K N 1.052 121.575 120.400 0.207 0.000 2.118 23 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 23 K C 0.100 176.881 176.600 0.301 0.000 1.000 23 K CA -0.675 55.738 56.287 0.211 0.000 0.929 23 K CB 1.033 33.598 32.500 0.108 0.000 1.021 23 K HN 0.370 nan 8.250 nan 0.000 0.463 24 I N 2.395 123.101 120.570 0.226 0.000 2.892 24 I HA -0.127 4.043 4.170 -0.000 0.000 0.287 24 I C 1.050 177.207 176.117 0.066 0.000 1.205 24 I CA -0.097 61.185 61.300 -0.031 0.000 1.409 24 I CB 0.459 38.449 38.000 -0.018 0.000 1.367 24 I HN 0.698 nan 8.210 nan 0.000 0.597 25 L N 4.016 125.183 121.223 -0.093 0.000 2.467 25 L HA 0.233 4.573 4.340 -0.000 0.000 0.213 25 L C 0.674 177.552 176.870 0.013 0.000 1.053 25 L CA 0.799 55.660 54.840 0.036 0.000 0.847 25 L CB 0.391 42.466 42.059 0.027 0.000 1.075 25 L HN 0.662 nan 8.230 nan 0.000 0.479 26 S N -1.352 114.261 115.700 -0.145 0.000 2.549 26 S HA 0.498 4.968 4.470 -0.000 0.000 0.280 26 S C -1.609 172.796 174.600 -0.326 0.000 1.109 26 S CA -0.487 57.588 58.200 -0.208 0.000 0.905 26 S CB 1.325 64.437 63.200 -0.147 0.000 1.081 26 S HN 0.143 nan 8.310 nan 0.000 0.477 27 Y N 2.102 122.068 120.300 -0.557 0.000 2.373 27 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 27 Y C -0.942 174.781 175.900 -0.295 0.000 0.979 27 Y CA -0.176 57.623 58.100 -0.501 0.000 1.080 27 Y CB 2.143 40.118 38.460 -0.808 0.000 1.190 27 Y HN 0.744 nan 8.280 nan 0.000 0.446 28 T N 6.529 120.677 114.554 -0.678 0.000 2.881 28 T HA 0.275 4.625 4.350 -0.000 0.000 0.291 28 T C -1.433 172.917 174.700 -0.584 0.000 0.990 28 T CA -0.760 61.061 62.100 -0.466 0.000 0.976 28 T CB 1.265 69.971 68.868 -0.270 0.000 0.970 28 T HN 0.681 nan 8.240 nan 0.000 0.438 29 E N 2.020 121.958 120.200 -0.436 0.000 2.222 29 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 29 E C -1.238 175.273 176.600 -0.149 0.000 0.884 29 E CA -0.607 55.610 56.400 -0.306 0.000 0.764 29 E CB 1.583 31.172 29.700 -0.185 0.000 1.169 29 E HN 0.535 nan 8.360 nan 0.000 0.413 30 S N 4.013 119.647 115.700 -0.110 0.000 2.532 30 S HA 0.335 4.805 4.470 -0.000 0.000 0.299 30 S C 0.173 174.746 174.600 -0.045 0.000 1.105 30 S CA -0.674 57.484 58.200 -0.070 0.000 1.018 30 S CB 0.928 64.086 63.200 -0.069 0.000 1.021 30 S HN 0.675 nan 8.310 nan 0.000 0.483 31 M N 3.870 123.452 119.600 -0.030 0.000 2.356 31 M HA 0.596 5.076 4.480 -0.000 0.000 0.262 31 M C 0.482 176.771 176.300 -0.019 0.000 1.097 31 M CA -0.502 54.786 55.300 -0.020 0.000 0.991 31 M CB 0.184 32.777 32.600 -0.011 0.000 1.450 31 M HN 0.519 nan 8.290 nan 0.000 0.495 32 A N 1.866 124.672 122.820 -0.023 0.000 2.511 32 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 32 A C 0.914 178.487 177.584 -0.018 0.000 1.069 32 A CA 0.227 52.252 52.037 -0.020 0.000 0.763 32 A CB -0.448 18.538 19.000 -0.024 0.000 1.001 32 A HN 0.642 nan 8.150 nan 0.000 0.498 33 G N 0.871 109.663 108.800 -0.014 0.000 2.368 33 G HA2 0.298 4.258 3.960 -0.000 0.000 0.233 33 G HA3 0.298 4.258 3.960 -0.000 0.000 0.233 33 G C 0.514 175.407 174.900 -0.013 0.000 1.267 33 G CA 0.358 45.451 45.100 -0.012 0.000 0.873 33 G HN 1.039 nan 8.290 nan 0.000 0.539 34 K N -0.087 120.307 120.400 -0.011 0.000 3.048 34 K HA -0.187 4.133 4.320 -0.000 0.000 0.274 34 K C 0.668 177.261 176.600 -0.012 0.000 1.098 34 K CA 1.176 57.457 56.287 -0.010 0.000 0.807 34 K CB -0.506 31.989 32.500 -0.007 0.000 1.217 34 K HN 0.468 nan 8.250 nan 0.000 0.477 35 R N 0.455 120.945 120.500 -0.016 0.000 2.522 35 R HA 0.056 4.396 4.340 -0.000 0.000 0.418 35 R C -1.154 175.129 176.300 -0.028 0.000 0.973 35 R CA -0.217 55.870 56.100 -0.021 0.000 1.096 35 R CB 0.580 30.865 30.300 -0.025 0.000 1.449 35 R HN 0.154 nan 8.270 nan 0.000 0.622 36 E N 2.644 122.829 120.200 -0.025 0.000 1.865 36 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 36 E C 0.626 177.206 176.600 -0.032 0.000 1.177 36 E CA 0.249 56.632 56.400 -0.029 0.000 0.932 36 E CB 0.441 30.127 29.700 -0.025 0.000 1.066 36 E HN 0.269 nan 8.360 nan 0.000 0.405 37 M N -0.912 118.661 119.600 -0.045 0.000 2.755 37 M HA 0.670 5.150 4.480 -0.000 0.000 0.273 37 M C -1.424 174.820 176.300 -0.092 0.000 1.278 37 M CA -1.198 54.073 55.300 -0.049 0.000 0.819 37 M CB 1.581 34.158 32.600 -0.038 0.000 1.694 37 M HN -0.013 nan 8.290 nan 0.000 0.460 38 V N 1.787 121.643 119.914 -0.097 0.000 2.588 38 V HA 0.607 4.726 4.120 -0.000 0.000 0.304 38 V C -0.847 175.152 176.094 -0.158 0.000 1.042 38 V CA -0.476 61.712 62.300 -0.188 0.000 0.877 38 V CB 2.085 33.834 31.823 -0.123 0.000 0.996 38 V HN 0.718 nan 8.190 nan 0.000 0.425 39 I N 6.059 126.484 120.570 -0.241 0.000 2.433 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 39 I C -0.531 175.465 176.117 -0.201 0.000 1.001 39 I CA -0.624 60.576 61.300 -0.168 0.000 1.119 39 I CB 1.842 39.747 38.000 -0.158 0.000 1.289 39 I HN 0.614 nan 8.210 nan 0.000 0.438 40 I N 3.110 123.609 120.570 -0.118 0.000 2.545 40 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 40 I C -0.457 175.538 176.117 -0.203 0.000 1.040 40 I CA -0.236 60.960 61.300 -0.173 0.000 1.068 40 I CB 2.311 40.228 38.000 -0.139 0.000 1.251 40 I HN 0.571 nan 8.210 nan 0.000 0.424 41 T N 1.839 116.209 114.554 -0.308 0.000 2.907 41 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 41 T C -0.862 173.622 174.700 -0.361 0.000 1.043 41 T CA -0.466 61.501 62.100 -0.222 0.000 1.003 41 T CB 1.724 70.516 68.868 -0.127 0.000 1.084 41 T HN 0.504 nan 8.240 nan 0.000 0.483 42 F N 0.504 120.484 119.950 0.050 0.000 2.613 42 F HA 0.531 5.058 4.527 0.000 0.000 0.342 42 F C 1.619 177.450 175.800 0.052 0.000 1.066 42 F CA -1.357 56.691 58.000 0.080 0.000 1.002 42 F CB 1.980 41.053 39.000 0.122 0.000 1.319 42 F HN 0.769 nan 8.300 nan 0.000 0.495 43 K N -1.204 119.350 120.400 0.257 0.000 2.525 43 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 43 K C 0.770 177.445 176.600 0.126 0.000 1.029 43 K CA 1.130 57.505 56.287 0.147 0.000 1.029 43 K CB -0.263 32.307 32.500 0.116 0.000 0.814 43 K HN 0.547 nan 8.250 nan 0.000 0.503 44 S N -0.420 115.374 115.700 0.157 0.000 2.558 44 S HA 0.215 4.685 4.470 -0.000 0.000 0.217 44 S C 1.503 176.159 174.600 0.093 0.000 0.975 44 S CA 0.086 58.353 58.200 0.112 0.000 0.912 44 S CB 0.133 63.402 63.200 0.115 0.000 0.776 44 S HN 0.616 nan 8.310 nan 0.000 0.526 45 G N 0.818 109.675 108.800 0.096 0.000 2.213 45 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 45 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 45 G C -0.177 174.728 174.900 0.009 0.000 0.992 45 G CA -0.156 44.972 45.100 0.046 0.000 0.632 45 G HN 0.461 nan 8.290 nan 0.000 0.511 46 E N 0.970 121.194 120.200 0.038 0.000 2.404 46 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 46 E C -0.088 176.359 176.600 -0.254 0.000 1.074 46 E CA 0.621 56.943 56.400 -0.131 0.000 0.917 46 E CB 0.897 30.587 29.700 -0.016 0.000 0.965 46 E HN 0.213 nan 8.360 nan 0.000 0.433 47 T N 2.528 116.692 114.554 -0.649 0.000 2.928 47 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 47 T C -0.906 173.292 174.700 -0.838 0.000 1.000 47 T CA -0.530 61.259 62.100 -0.518 0.000 0.989 47 T CB 0.278 68.978 68.868 -0.280 0.000 1.005 47 T HN 0.179 nan 8.240 nan 0.000 0.442 48 F N 1.840 121.788 119.950 -0.004 0.000 2.593 48 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 48 F C 0.239 176.026 175.800 -0.021 0.000 1.060 48 F CA -1.007 56.987 58.000 -0.011 0.000 0.940 48 F CB 2.036 41.047 39.000 0.018 0.000 1.268 48 F HN 0.529 nan 8.300 nan 0.000 0.475 49 Q N -0.361 119.548 119.800 0.182 0.000 2.544 49 Q HA 0.861 5.201 4.340 -0.000 0.000 0.291 49 Q C -2.233 173.832 176.000 0.108 0.000 1.068 49 Q CA -1.136 54.719 55.803 0.087 0.000 0.785 49 Q CB 2.539 31.305 28.738 0.046 0.000 1.481 49 Q HN 0.411 nan 8.270 nan 0.000 0.430 50 V N 1.913 121.868 119.914 0.068 0.000 2.409 50 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 50 V C -0.351 175.788 176.094 0.074 0.000 1.020 50 V CA -0.604 61.746 62.300 0.083 0.000 0.848 50 V CB 1.277 33.133 31.823 0.056 0.000 0.990 50 V HN 0.871 nan 8.190 nan 0.000 0.430 51 E N 4.627 124.900 120.200 0.123 0.000 2.390 51 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 51 E C -0.555 176.078 176.600 0.056 0.000 1.076 51 E CA -0.694 55.774 56.400 0.113 0.000 0.905 51 E CB 1.208 31.018 29.700 0.183 0.000 0.984 51 E HN 0.336 nan 8.360 nan 0.000 0.427 52 V N 3.425 123.362 119.914 0.039 0.000 2.673 52 V HA 0.058 4.178 4.120 -0.000 0.000 0.303 52 V C -1.939 174.119 176.094 -0.058 0.000 1.046 52 V CA -1.107 61.188 62.300 -0.009 0.000 1.126 52 V CB 0.184 32.010 31.823 0.006 0.000 0.934 52 V HN 0.747 nan 8.190 nan 0.000 0.487 53 P HA 0.257 nan 4.420 nan 0.000 0.266 53 P C 0.330 177.577 177.300 -0.087 0.000 1.215 53 P CA 0.704 63.601 63.100 -0.338 0.000 0.763 53 P CB 0.631 32.204 31.700 -0.212 0.000 0.806 54 G N 1.109 109.992 108.800 0.138 0.000 3.195 54 G HA2 0.254 4.214 3.960 -0.000 0.000 0.217 54 G HA3 0.254 4.214 3.960 -0.000 0.000 0.217 54 G C 0.829 175.841 174.900 0.185 0.000 1.166 54 G CA -0.268 44.944 45.100 0.186 0.000 0.812 54 G HN 0.240 nan 8.290 nan 0.000 0.617 55 S N -0.329 115.425 115.700 0.091 0.000 2.368 55 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 55 S C 1.690 176.284 174.600 -0.010 0.000 1.029 55 S CA 1.129 59.347 58.200 0.031 0.000 0.988 55 S CB -0.125 63.074 63.200 -0.002 0.000 0.838 55 S HN 0.359 nan 8.310 nan 0.000 0.462 56 Q N 1.212 120.952 119.800 -0.100 0.000 2.294 56 Q HA 0.237 4.577 4.340 -0.000 0.000 0.256 56 Q C -1.092 174.698 176.000 -0.349 0.000 0.907 56 Q CA 0.223 55.891 55.803 -0.224 0.000 0.954 56 Q CB -0.383 28.175 28.738 -0.300 0.000 1.102 56 Q HN 0.566 nan 8.270 nan 0.000 0.429 57 H N -0.873 118.170 119.070 -0.045 0.000 2.658 57 H HA 0.361 4.917 4.556 0.000 0.000 0.337 57 H C 0.135 175.466 175.328 0.005 0.000 1.009 57 H CA -0.858 55.180 56.048 -0.016 0.000 1.231 57 H CB 1.077 30.836 29.762 -0.005 0.000 1.508 57 H HN 0.217 nan 8.280 nan 0.000 0.517 58 I N -0.756 119.897 120.570 0.138 0.000 3.378 58 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 58 I C 0.104 176.277 176.117 0.093 0.000 1.157 58 I CA -0.234 61.123 61.300 0.095 0.000 1.193 58 I CB 0.777 38.828 38.000 0.085 0.000 1.461 58 I HN 0.536 nan 8.210 nan 0.000 0.674 59 D N 0.108 120.547 120.400 0.064 0.000 2.355 59 D HA -0.069 4.571 4.640 -0.000 0.000 0.218 59 D C 1.798 178.125 176.300 0.045 0.000 1.004 59 D CA 0.876 54.905 54.000 0.048 0.000 0.880 59 D CB 0.155 40.976 40.800 0.035 0.000 0.911 59 D HN 0.672 nan 8.370 nan 0.000 0.528 60 S N -0.153 115.581 115.700 0.057 0.000 2.458 60 S HA -0.072 4.397 4.470 -0.000 0.000 0.223 60 S C 1.821 176.457 174.600 0.060 0.000 1.019 60 S CA 0.136 58.368 58.200 0.054 0.000 0.937 60 S CB -0.066 63.169 63.200 0.059 0.000 0.788 60 S HN 0.167 nan 8.310 nan 0.000 0.511 61 Q N 1.128 120.978 119.800 0.084 0.000 2.230 61 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 61 Q C 1.885 177.913 176.000 0.046 0.000 0.963 61 Q CA 0.707 56.570 55.803 0.100 0.000 0.866 61 Q CB -0.047 28.805 28.738 0.190 0.000 0.931 61 Q HN 0.515 nan 8.270 nan 0.000 0.452 62 K N 1.127 121.538 120.400 0.018 0.000 2.009 62 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 62 K C 1.888 178.482 176.600 -0.010 0.000 1.049 62 K CA 1.634 57.907 56.287 -0.023 0.000 0.929 62 K CB -0.186 32.304 32.500 -0.016 0.000 0.714 62 K HN 0.253 nan 8.250 nan 0.000 0.440 63 K N 0.460 120.864 120.400 0.007 0.000 2.283 63 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 63 K C 1.995 178.602 176.600 0.012 0.000 1.048 63 K CA 1.194 57.486 56.287 0.008 0.000 0.948 63 K CB -0.097 32.411 32.500 0.013 0.000 0.742 63 K HN 0.058 nan 8.250 nan 0.000 0.458 64 A N 1.343 124.175 122.820 0.020 0.000 2.081 64 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 64 A C 2.027 179.625 177.584 0.023 0.000 1.158 64 A CA 0.369 52.422 52.037 0.025 0.000 0.724 64 A CB -0.317 18.707 19.000 0.040 0.000 0.826 64 A HN 0.206 nan 8.150 nan 0.000 0.463 65 I N -0.345 120.232 120.570 0.011 0.000 2.353 65 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 65 I C 2.209 178.329 176.117 0.004 0.000 1.119 65 I CA 0.833 62.135 61.300 0.003 0.000 1.417 65 I CB -0.202 37.763 38.000 -0.057 0.000 1.078 65 I HN 0.277 nan 8.210 nan 0.000 0.421 66 E N 0.786 120.986 120.200 -0.000 0.000 2.072 66 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 66 E C 2.139 178.750 176.600 0.018 0.000 0.985 66 E CA 0.927 57.331 56.400 0.007 0.000 0.801 66 E CB -0.364 29.338 29.700 0.003 0.000 0.750 66 E HN 0.405 nan 8.360 nan 0.000 0.452 67 R N 0.285 120.794 120.500 0.016 0.000 2.103 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 67 R C 2.331 178.645 176.300 0.023 0.000 1.142 67 R CA 1.807 57.917 56.100 0.018 0.000 0.960 67 R CB -0.189 30.119 30.300 0.014 0.000 0.858 67 R HN 0.057 nan 8.270 nan 0.000 0.439 68 M N 1.048 120.663 119.600 0.026 0.000 2.117 68 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 68 M C 1.593 177.925 176.300 0.053 0.000 1.065 68 M CA 1.806 57.126 55.300 0.033 0.000 1.114 68 M CB 0.000 32.619 32.600 0.031 0.000 1.361 68 M HN 0.019 nan 8.290 nan 0.000 0.408 69 K N -0.157 120.277 120.400 0.057 0.000 2.097 69 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 69 K C 1.585 178.245 176.600 0.100 0.000 1.049 69 K CA 1.540 57.881 56.287 0.090 0.000 0.933 69 K CB -0.432 32.111 32.500 0.072 0.000 0.717 69 K HN 0.418 nan 8.250 nan 0.000 0.442 70 D N 0.227 120.662 120.400 0.059 0.000 2.117 70 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 70 D C 1.870 178.186 176.300 0.028 0.000 0.982 70 D CA 1.251 55.274 54.000 0.039 0.000 0.828 70 D CB -0.373 40.440 40.800 0.023 0.000 0.967 70 D HN 0.128 nan 8.370 nan 0.000 0.464 71 T N 1.373 115.947 114.554 0.033 0.000 2.746 71 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 71 T C 2.229 176.954 174.700 0.041 0.000 1.039 71 T CA 0.498 62.615 62.100 0.028 0.000 1.142 71 T CB -0.221 68.662 68.868 0.025 0.000 0.866 71 T HN 0.115 nan 8.240 nan 0.000 0.444 72 L N 0.521 121.788 121.223 0.074 0.000 2.093 72 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 72 L C 2.825 179.733 176.870 0.064 0.000 1.085 72 L CA 1.221 56.130 54.840 0.114 0.000 0.755 72 L CB -0.440 41.729 42.059 0.183 0.000 0.904 72 L HN 0.188 nan 8.230 nan 0.000 0.435 73 R N 0.463 120.944 120.500 -0.032 0.000 2.066 73 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 73 R C 2.241 178.452 176.300 -0.149 0.000 1.131 73 R CA 1.699 57.615 56.100 -0.307 0.000 0.955 73 R CB -0.234 29.911 30.300 -0.258 0.000 0.851 73 R HN 0.218 nan 8.270 nan 0.000 0.432 74 I N 0.682 121.210 120.570 -0.070 0.000 2.617 74 I HA -0.092 4.078 4.170 -0.000 0.000 0.256 74 I C 1.504 177.596 176.117 -0.043 0.000 1.167 74 I CA 1.439 62.705 61.300 -0.057 0.000 1.469 74 I CB 0.031 38.008 38.000 -0.038 0.000 1.098 74 I HN 0.144 nan 8.210 nan 0.000 0.436 75 T N -0.388 114.163 114.554 -0.005 0.000 2.777 75 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 75 T C 1.681 176.390 174.700 0.016 0.000 1.040 75 T CA 1.831 63.941 62.100 0.017 0.000 1.141 75 T CB -0.448 68.452 68.868 0.054 0.000 0.868 75 T HN 0.500 nan 8.240 nan 0.000 0.444 76 Y N 1.798 122.054 120.300 -0.075 0.000 2.200 76 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 76 Y C 1.904 177.750 175.900 -0.090 0.000 1.137 76 Y CA 1.007 59.056 58.100 -0.085 0.000 1.163 76 Y CB -0.566 37.817 38.460 -0.128 0.000 0.988 76 Y HN 0.104 nan 8.280 nan 0.000 0.518 77 L N -0.112 120.853 121.223 -0.430 0.000 2.083 77 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 77 L C 2.415 179.089 176.870 -0.326 0.000 1.083 77 L CA 1.999 56.575 54.840 -0.441 0.000 0.752 77 L CB -0.989 40.952 42.059 -0.198 0.000 0.899 77 L HN 0.414 nan 8.230 nan 0.000 0.433 78 T N -4.332 110.094 114.554 -0.213 0.000 3.129 78 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 78 T C 0.689 175.316 174.700 -0.121 0.000 1.117 78 T CA 0.074 62.092 62.100 -0.138 0.000 1.034 78 T CB -0.065 68.752 68.868 -0.084 0.000 0.968 78 T HN 0.411 nan 8.240 nan 0.000 0.526 79 E N 0.583 120.690 120.200 -0.155 0.000 2.637 79 E HA -0.138 4.212 4.350 -0.000 0.000 0.265 79 E C -0.797 175.787 176.600 -0.026 0.000 1.073 79 E CA 0.486 56.832 56.400 -0.090 0.000 0.778 79 E CB -2.307 27.344 29.700 -0.081 0.000 1.362 79 E HN 0.546 nan 8.360 nan 0.000 0.413 80 T N 1.568 116.112 114.554 -0.016 0.000 2.834 80 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 80 T C 0.434 175.163 174.700 0.047 0.000 0.966 80 T CA -0.062 62.044 62.100 0.010 0.000 1.141 80 T CB 0.725 69.598 68.868 0.007 0.000 0.905 80 T HN 0.052 nan 8.240 nan 0.000 0.535 81 K N 3.210 123.638 120.400 0.048 0.000 2.298 81 K HA 0.313 4.633 4.320 -0.000 0.000 0.280 81 K C 0.046 176.687 176.600 0.070 0.000 1.032 81 K CA -0.288 56.043 56.287 0.073 0.000 0.958 81 K CB 0.938 33.467 32.500 0.049 0.000 0.978 81 K HN 0.530 nan 8.250 nan 0.000 0.472 82 I N 2.285 122.918 120.570 0.105 0.000 2.428 82 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 82 I C 1.217 177.331 176.117 -0.004 0.000 1.019 82 I CA 0.086 61.424 61.300 0.064 0.000 1.351 82 I CB 1.165 39.238 38.000 0.121 0.000 1.412 82 I HN 0.735 nan 8.210 nan 0.000 0.513 83 D N 5.000 125.387 120.400 -0.021 0.000 2.278 83 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 83 D C 0.003 176.264 176.300 -0.065 0.000 1.020 83 D CA 1.405 55.383 54.000 -0.037 0.000 0.922 83 D CB 0.477 41.261 40.800 -0.026 0.000 1.051 83 D HN 0.361 nan 8.370 nan 0.000 0.452 84 K N -0.081 120.279 120.400 -0.068 0.000 2.371 84 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 84 K C -1.012 175.520 176.600 -0.114 0.000 0.934 84 K CA -0.648 55.591 56.287 -0.081 0.000 0.798 84 K CB 2.762 35.227 32.500 -0.058 0.000 1.204 84 K HN 0.061 nan 8.250 nan 0.000 0.427 85 L N 1.556 122.688 121.223 -0.152 0.000 2.346 85 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 85 L C -0.689 176.085 176.870 -0.160 0.000 1.007 85 L CA -1.070 53.631 54.840 -0.232 0.000 0.818 85 L CB 1.929 43.687 42.059 -0.502 0.000 1.284 85 L HN 0.737 nan 8.230 nan 0.000 0.424 86 c N 5.171 123.660 118.600 -0.184 0.000 2.301 86 c HA 0.657 5.227 4.570 -0.000 0.000 0.313 86 c C 0.132 174.076 174.090 -0.244 0.000 1.121 86 c CA -0.579 55.648 56.329 -0.170 0.000 1.507 86 c CB -0.405 41.986 42.510 -0.198 0.000 1.975 86 c HN 0.581 nan 8.230 nan 0.000 0.425 87 V N 3.071 122.905 119.914 -0.133 0.000 2.966 87 V HA 0.710 4.830 4.120 -0.000 0.000 0.317 87 V C -0.531 175.565 176.094 0.004 0.000 1.070 87 V CA -0.767 61.490 62.300 -0.071 0.000 1.008 87 V CB 1.414 33.270 31.823 0.054 0.000 1.070 87 V HN 0.826 nan 8.190 nan 0.000 0.457 88 W N 3.500 124.838 121.300 0.064 0.000 2.291 88 W HA 0.392 5.052 4.660 -0.000 0.000 0.312 88 W C 0.480 177.055 176.519 0.093 0.000 1.061 88 W CA -0.654 56.728 57.345 0.063 0.000 1.296 88 W CB 1.322 30.799 29.460 0.028 0.000 1.223 88 W HN 0.983 nan 8.180 nan 0.000 0.421 89 N N 1.112 119.997 118.700 0.308 0.000 2.449 89 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 89 N C 0.325 175.937 175.510 0.169 0.000 1.161 89 N CA 0.260 53.451 53.050 0.235 0.000 0.863 89 N CB -0.488 38.131 38.487 0.219 0.000 0.980 89 N HN 0.246 nan 8.380 nan 0.000 0.458 90 N N -0.746 118.047 118.700 0.155 0.000 2.295 90 N HA 0.140 4.880 4.740 -0.000 0.000 0.221 90 N C -0.671 174.868 175.510 0.049 0.000 1.129 90 N CA -0.203 52.896 53.050 0.081 0.000 0.836 90 N CB 0.288 38.805 38.487 0.049 0.000 1.040 90 N HN 0.017 nan 8.380 nan 0.000 0.494 91 K N -1.141 119.305 120.400 0.076 0.000 2.444 91 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 91 K C -1.139 175.497 176.600 0.060 0.000 0.993 91 K CA -0.536 55.782 56.287 0.052 0.000 0.847 91 K CB 2.001 34.538 32.500 0.062 0.000 1.340 91 K HN -0.074 nan 8.250 nan 0.000 0.446 92 T N 2.635 117.211 114.554 0.035 0.000 3.031 92 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 92 T C -2.510 172.192 174.700 0.004 0.000 0.985 92 T CA -1.256 60.856 62.100 0.020 0.000 1.008 92 T CB 1.248 70.123 68.868 0.011 0.000 1.005 92 T HN 0.496 nan 8.240 nan 0.000 0.444 93 P HA 0.200 nan 4.420 nan 0.000 0.272 93 P C -0.230 177.090 177.300 0.034 0.000 1.230 93 P CA -0.560 62.523 63.100 -0.029 0.000 0.788 93 P CB 0.648 32.299 31.700 -0.082 0.000 0.949 94 N N 0.178 118.904 118.700 0.043 0.000 2.292 94 N HA -0.003 4.737 4.740 -0.000 0.000 0.258 94 N C 0.255 175.923 175.510 0.264 0.000 1.261 94 N CA 0.366 53.531 53.050 0.192 0.000 0.845 94 N CB 0.209 38.869 38.487 0.288 0.000 1.064 94 N HN 0.354 nan 8.380 nan 0.000 0.471 95 S N 2.945 118.800 115.700 0.258 0.000 2.489 95 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 95 S C 0.153 174.893 174.600 0.234 0.000 1.230 95 S CA -0.812 57.547 58.200 0.265 0.000 1.053 95 S CB 0.312 63.704 63.200 0.319 0.000 0.955 95 S HN 0.306 nan 8.310 nan 0.000 0.488 96 I N 4.707 125.370 120.570 0.154 0.000 2.452 96 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 96 I C 1.083 177.165 176.117 -0.058 0.000 1.079 96 I CA -0.195 61.111 61.300 0.011 0.000 1.387 96 I CB 1.086 39.090 38.000 0.007 0.000 1.404 96 I HN 0.844 nan 8.210 nan 0.000 0.522 97 A N 5.346 127.994 122.820 -0.286 0.000 2.127 97 A HA 0.736 5.056 4.320 -0.000 0.000 0.204 97 A C 0.737 178.091 177.584 -0.383 0.000 1.243 97 A CA 0.592 52.295 52.037 -0.556 0.000 0.887 97 A CB 0.381 18.631 19.000 -1.250 0.000 0.933 97 A HN 0.750 nan 8.150 nan 0.000 0.479 98 A N -0.970 121.683 122.820 -0.277 0.000 2.601 98 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 98 A C -1.317 176.181 177.584 -0.143 0.000 1.075 98 A CA -0.111 51.812 52.037 -0.189 0.000 0.671 98 A CB 0.684 19.567 19.000 -0.195 0.000 1.277 98 A HN 0.902 nan 8.150 nan 0.000 0.417 99 I N 0.232 120.744 120.570 -0.097 0.000 2.908 99 I HA 0.690 4.860 4.170 -0.000 0.000 0.300 99 I C -1.115 174.971 176.117 -0.051 0.000 1.385 99 I CA -0.146 61.109 61.300 -0.074 0.000 1.004 99 I CB 2.305 40.278 38.000 -0.044 0.000 1.309 99 I HN 1.197 nan 8.210 nan 0.000 0.449 100 S N 6.463 122.137 115.700 -0.043 0.000 2.541 100 S HA 0.807 5.277 4.470 -0.000 0.000 0.271 100 S C -1.091 173.497 174.600 -0.019 0.000 1.133 100 S CA -0.878 57.305 58.200 -0.029 0.000 0.876 100 S CB 2.029 65.209 63.200 -0.033 0.000 1.105 100 S HN 0.645 nan 8.310 nan 0.000 0.470 101 M N 2.153 121.747 119.600 -0.009 0.000 2.518 101 M HA 0.587 5.067 4.480 -0.000 0.000 0.300 101 M C -1.074 175.223 176.300 -0.004 0.000 1.175 101 M CA -0.587 54.712 55.300 -0.001 0.000 0.890 101 M CB 2.856 35.460 32.600 0.007 0.000 1.710 101 M HN 0.892 nan 8.290 nan 0.000 0.453 102 K N 1.419 121.817 120.400 -0.003 0.000 2.422 102 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 102 K C -0.851 175.748 176.600 -0.002 0.000 0.933 102 K CA -0.674 55.611 56.287 -0.004 0.000 0.798 102 K CB 1.779 34.275 32.500 -0.007 0.000 1.238 102 K HN 0.779 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667