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 1hq3_1_H DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.302 176.300 0.003 0.000 0.893 19 R CA 0.000 56.102 56.100 0.003 0.000 0.921 19 R CB 0.000 30.301 30.300 0.002 0.000 0.687 20 K N 2.593 122.995 120.400 0.003 0.000 2.523 20 K HA 0.325 4.645 4.320 0.000 0.000 0.257 20 K C -1.274 175.328 176.600 0.004 0.000 0.932 20 K CA -0.652 55.637 56.287 0.003 0.000 0.812 20 K CB 2.530 35.032 32.500 0.004 0.000 1.326 20 K HN 0.098 nan 8.250 nan 0.000 0.433 21 V N 5.362 125.278 119.914 0.003 0.000 2.397 21 V HA 0.148 4.268 4.120 0.000 0.000 0.262 21 V C 0.221 176.317 176.094 0.004 0.000 1.047 21 V CA -0.364 61.938 62.300 0.004 0.000 1.003 21 V CB 0.111 31.935 31.823 0.003 0.000 1.037 21 V HN 0.590 nan 8.190 nan 0.000 0.480 22 L N 7.394 128.620 121.223 0.005 0.000 2.426 22 L HA 0.580 4.920 4.340 0.000 0.000 0.271 22 L C 0.535 177.408 176.870 0.006 0.000 1.169 22 L CA 0.022 54.865 54.840 0.006 0.000 0.836 22 L CB 0.323 42.386 42.059 0.007 0.000 1.112 22 L HN 0.731 nan 8.230 nan 0.000 0.465 23 R N 0.735 121.239 120.500 0.007 0.000 2.707 23 R HA 0.365 4.705 4.340 0.000 0.000 0.272 23 R C -0.860 175.446 176.300 0.008 0.000 1.011 23 R CA -0.909 55.195 56.100 0.007 0.000 0.893 23 R CB 1.322 31.626 30.300 0.006 0.000 1.233 23 R HN 0.591 nan 8.270 nan 0.000 0.464 24 D N 0.475 120.881 120.400 0.010 0.000 2.955 24 D HA -0.176 4.464 4.640 0.000 0.000 0.226 24 D C -0.102 176.205 176.300 0.012 0.000 1.178 24 D CA 0.938 54.944 54.000 0.011 0.000 0.808 24 D CB -0.496 40.310 40.800 0.009 0.000 1.099 24 D HN 0.659 nan 8.370 nan 0.000 0.421 25 N N 0.254 118.961 118.700 0.013 0.000 2.550 25 N HA -0.084 4.656 4.740 0.000 0.000 0.186 25 N C 1.822 177.343 175.510 0.018 0.000 1.110 25 N CA 0.100 53.158 53.050 0.014 0.000 0.912 25 N CB 0.086 38.581 38.487 0.014 0.000 0.968 25 N HN 0.405 nan 8.380 nan 0.000 0.448 26 I N 1.716 122.298 120.570 0.020 0.000 2.454 26 I HA -0.209 3.961 4.170 0.000 0.000 0.254 26 I C 1.802 177.933 176.117 0.024 0.000 1.156 26 I CA 1.284 62.599 61.300 0.026 0.000 1.433 26 I CB -0.074 37.943 38.000 0.028 0.000 1.082 26 I HN -0.020 nan 8.210 nan 0.000 0.432 27 Q N 0.217 120.028 119.800 0.018 0.000 2.437 27 Q HA 0.028 4.368 4.340 0.000 0.000 0.210 27 Q C 2.114 178.120 176.000 0.009 0.000 0.972 27 Q CA 1.065 56.877 55.803 0.013 0.000 0.903 27 Q CB -0.666 28.078 28.738 0.009 0.000 0.967 27 Q HN 0.639 nan 8.270 nan 0.000 0.486 28 G N 0.231 109.038 108.800 0.012 0.000 2.598 28 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 28 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 28 G C 0.706 175.614 174.900 0.012 0.000 1.131 28 G CA -0.133 44.972 45.100 0.010 0.000 0.785 28 G HN 0.170 nan 8.290 nan 0.000 0.539 29 I N 3.410 123.991 120.570 0.019 0.000 2.260 29 I HA 0.151 4.321 4.170 0.000 0.000 0.297 29 I C 1.066 177.196 176.117 0.021 0.000 1.143 29 I CA -0.569 60.747 61.300 0.026 0.000 1.271 29 I CB -0.852 37.171 38.000 0.038 0.000 1.461 29 I HN -0.012 nan 8.210 nan 0.000 0.530 30 T N 1.517 116.072 114.554 0.002 0.000 2.849 30 T HA 0.209 4.559 4.350 0.000 0.000 0.284 30 T C 1.280 175.943 174.700 -0.061 0.000 1.004 30 T CA -0.591 61.490 62.100 -0.032 0.000 1.021 30 T CB 1.854 70.696 68.868 -0.043 0.000 1.013 30 T HN 0.584 nan 8.240 nan 0.000 0.527 31 K N 0.991 121.276 120.400 -0.192 0.000 2.044 31 K HA -0.076 4.244 4.320 0.000 0.000 0.210 31 K C -0.663 175.813 176.600 -0.205 0.000 1.049 31 K CA 1.450 57.467 56.287 -0.450 0.000 0.927 31 K CB -1.117 30.950 32.500 -0.722 0.000 0.713 31 K HN 0.507 nan 8.250 nan 0.000 0.443 32 P HA -0.111 nan 4.420 nan 0.000 0.217 32 P C 1.014 178.314 177.300 0.000 0.000 1.151 32 P CA 1.697 64.768 63.100 -0.049 0.000 0.828 32 P CB -0.048 31.625 31.700 -0.045 0.000 0.788 33 A N 0.212 123.034 122.820 0.002 0.000 1.902 33 A HA -0.142 4.178 4.320 0.000 0.000 0.217 33 A C 2.352 179.965 177.584 0.049 0.000 1.181 33 A CA 1.352 53.403 52.037 0.022 0.000 0.623 33 A CB -1.555 17.456 19.000 0.019 0.000 0.818 33 A HN 0.105 nan 8.150 nan 0.000 0.443 34 I N -0.721 119.901 120.570 0.086 0.000 2.286 34 I HA -0.254 3.916 4.170 0.000 0.000 0.248 34 I C 2.708 178.912 176.117 0.146 0.000 1.115 34 I CA 1.680 63.063 61.300 0.138 0.000 1.392 34 I CB -0.327 37.837 38.000 0.273 0.000 1.065 34 I HN 0.449 nan 8.210 nan 0.000 0.418 35 R N 1.517 122.124 120.500 0.179 0.000 2.081 35 R HA -0.154 4.186 4.340 0.000 0.000 0.235 35 R C 2.403 178.746 176.300 0.072 0.000 1.131 35 R CA 1.374 57.564 56.100 0.150 0.000 0.960 35 R CB -0.205 30.180 30.300 0.140 0.000 0.856 35 R HN 0.248 nan 8.270 nan 0.000 0.436 36 R N 0.416 120.947 120.500 0.051 0.000 2.091 36 R HA -0.113 4.227 4.340 0.000 0.000 0.238 36 R C 2.455 178.769 176.300 0.023 0.000 1.136 36 R CA 1.715 57.833 56.100 0.030 0.000 0.959 36 R CB -0.447 29.866 30.300 0.022 0.000 0.856 36 R HN 0.287 nan 8.270 nan 0.000 0.437 37 L N 0.076 121.315 121.223 0.026 0.000 2.017 37 L HA -0.166 4.174 4.340 0.000 0.000 0.208 37 L C 2.717 179.589 176.870 0.003 0.000 1.073 37 L CA 1.370 56.216 54.840 0.010 0.000 0.745 37 L CB -0.593 41.470 42.059 0.006 0.000 0.894 37 L HN 0.233 nan 8.230 nan 0.000 0.432 38 A N -0.376 122.450 122.820 0.010 0.000 1.933 38 A HA -0.180 4.140 4.320 0.000 0.000 0.218 38 A C 2.373 179.957 177.584 -0.001 0.000 1.175 38 A CA 1.268 53.303 52.037 -0.004 0.000 0.628 38 A CB -0.391 18.606 19.000 -0.006 0.000 0.814 38 A HN 0.253 nan 8.150 nan 0.000 0.444 39 R N -0.636 119.870 120.500 0.010 0.000 2.081 39 R HA -0.104 4.236 4.340 0.000 0.000 0.235 39 R C 2.269 178.570 176.300 0.001 0.000 1.131 39 R CA 1.658 57.763 56.100 0.008 0.000 0.960 39 R CB -0.653 29.656 30.300 0.014 0.000 0.856 39 R HN 0.615 nan 8.270 nan 0.000 0.436 40 R N 0.329 120.830 120.500 0.001 0.000 2.120 40 R HA -0.061 4.279 4.340 0.000 0.000 0.234 40 R C 1.864 178.159 176.300 -0.009 0.000 1.123 40 R CA 1.555 57.653 56.100 -0.003 0.000 0.975 40 R CB -0.561 29.737 30.300 -0.003 0.000 0.866 40 R HN 0.293 nan 8.270 nan 0.000 0.446 41 G N -1.393 107.399 108.800 -0.013 0.000 2.956 41 G HA2 0.154 4.114 3.960 0.000 0.000 0.207 41 G HA3 0.154 4.114 3.960 0.000 0.000 0.207 41 G C 0.752 175.642 174.900 -0.016 0.000 1.162 41 G CA 0.231 45.319 45.100 -0.019 0.000 0.796 41 G HN 0.555 nan 8.290 nan 0.000 0.527 42 G N -1.084 107.709 108.800 -0.011 0.000 2.153 42 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 42 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 42 G C 0.265 175.159 174.900 -0.011 0.000 0.994 42 G CA 0.160 45.254 45.100 -0.010 0.000 0.698 42 G HN 0.661 nan 8.290 nan 0.000 0.521 43 V N 0.504 120.411 119.914 -0.012 0.000 2.530 43 V HA 0.325 4.445 4.120 0.000 0.000 0.282 43 V C 1.573 177.663 176.094 -0.007 0.000 1.048 43 V CA 0.920 63.212 62.300 -0.014 0.000 0.997 43 V CB 1.613 33.424 31.823 -0.021 0.000 0.987 43 V HN 0.404 nan 8.190 nan 0.000 0.477 44 K N 3.839 124.235 120.400 -0.007 0.000 2.284 44 K HA 0.209 4.529 4.320 0.000 0.000 0.198 44 K C 0.868 177.468 176.600 0.001 0.000 1.048 44 K CA 0.325 56.611 56.287 -0.002 0.000 0.987 44 K CB 0.407 32.906 32.500 -0.003 0.000 0.800 44 K HN 0.614 nan 8.250 nan 0.000 0.486 45 R N 0.436 120.933 120.500 -0.005 0.000 2.626 45 R HA 0.404 4.744 4.340 0.000 0.000 0.274 45 R C -1.701 174.589 176.300 -0.017 0.000 1.031 45 R CA -0.500 55.599 56.100 -0.002 0.000 0.898 45 R CB 1.375 31.674 30.300 -0.002 0.000 1.222 45 R HN -0.008 nan 8.270 nan 0.000 0.455 46 I N 2.339 122.901 120.570 -0.013 0.000 2.418 46 I HA 0.240 4.410 4.170 0.000 0.000 0.287 46 I C 0.070 176.147 176.117 -0.067 0.000 1.008 46 I CA -0.764 60.500 61.300 -0.060 0.000 1.104 46 I CB 2.019 39.981 38.000 -0.063 0.000 1.264 46 I HN 0.531 nan 8.210 nan 0.000 0.438 47 S N 3.834 119.472 115.700 -0.104 0.000 2.562 47 S HA 0.176 4.646 4.470 0.000 0.000 0.281 47 S C 1.470 175.999 174.600 -0.118 0.000 1.333 47 S CA 0.130 58.284 58.200 -0.078 0.000 1.052 47 S CB 1.265 64.421 63.200 -0.074 0.000 0.884 47 S HN 0.857 nan 8.310 nan 0.000 0.506 48 G N 3.400 112.203 108.800 0.005 0.000 2.498 48 G HA2 -0.075 3.885 3.960 0.000 0.000 0.219 48 G HA3 -0.075 3.885 3.960 0.000 0.000 0.219 48 G C 1.032 175.966 174.900 0.055 0.000 1.119 48 G CA 0.579 45.750 45.100 0.118 0.000 0.766 48 G HN 0.742 nan 8.290 nan 0.000 0.552 49 L N 0.567 121.768 121.223 -0.037 0.000 2.554 49 L HA 0.199 4.539 4.340 0.000 0.000 0.226 49 L C 2.492 179.297 176.870 -0.108 0.000 1.137 49 L CA 0.051 54.870 54.840 -0.035 0.000 0.863 49 L CB -0.171 41.871 42.059 -0.028 0.000 0.985 49 L HN 0.405 nan 8.230 nan 0.000 0.451 50 I N -4.039 116.368 120.570 -0.272 0.000 2.617 50 I HA -0.178 3.992 4.170 0.000 0.000 0.256 50 I C 2.270 178.212 176.117 -0.292 0.000 1.167 50 I CA 1.095 62.215 61.300 -0.300 0.000 1.469 50 I CB -0.383 37.404 38.000 -0.355 0.000 1.098 50 I HN -0.029 nan 8.210 nan 0.000 0.436 51 Y N 1.694 121.992 120.300 -0.003 0.000 2.128 51 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 51 Y C 2.695 178.595 175.900 -0.000 0.000 1.154 51 Y CA 1.472 59.570 58.100 -0.002 0.000 1.149 51 Y CB -0.817 37.642 38.460 -0.001 0.000 0.976 51 Y HN 0.180 nan 8.280 nan 0.000 0.505 52 E N 0.153 120.426 120.200 0.122 0.000 2.150 52 E HA -0.180 4.170 4.350 0.000 0.000 0.193 52 E C 2.106 178.727 176.600 0.035 0.000 0.985 52 E CA 1.027 57.471 56.400 0.073 0.000 0.814 52 E CB -0.106 29.629 29.700 0.059 0.000 0.752 52 E HN 0.472 nan 8.360 nan 0.000 0.466 53 E N 0.309 120.513 120.200 0.006 0.000 2.051 53 E HA -0.119 4.231 4.350 0.000 0.000 0.192 53 E C 1.947 178.545 176.600 -0.004 0.000 0.991 53 E CA 1.900 58.294 56.400 -0.009 0.000 0.799 53 E CB -0.320 29.358 29.700 -0.037 0.000 0.748 53 E HN 0.077 nan 8.360 nan 0.000 0.449 54 T N 0.493 115.041 114.554 -0.010 0.000 2.720 54 T HA -0.145 4.205 4.350 0.000 0.000 0.268 54 T C 1.844 176.558 174.700 0.023 0.000 1.037 54 T CA 1.501 63.600 62.100 -0.002 0.000 1.144 54 T CB -0.238 68.632 68.868 0.002 0.000 0.864 54 T HN 0.178 nan 8.240 nan 0.000 0.444 55 R N 0.363 120.888 120.500 0.042 0.000 2.081 55 R HA -0.036 4.304 4.340 0.000 0.000 0.235 55 R C 2.902 179.226 176.300 0.040 0.000 1.131 55 R CA 1.324 57.452 56.100 0.046 0.000 0.960 55 R CB -0.705 29.627 30.300 0.053 0.000 0.856 55 R HN 0.452 nan 8.270 nan 0.000 0.436 56 G N 0.700 109.520 108.800 0.033 0.000 2.421 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 56 G C 1.513 176.436 174.900 0.038 0.000 1.171 56 G CA 1.076 46.195 45.100 0.032 0.000 0.775 56 G HN 0.321 nan 8.290 nan 0.000 0.543 57 V N -0.339 119.593 119.914 0.030 0.000 2.427 57 V HA -0.065 4.055 4.120 0.000 0.000 0.248 57 V C 2.568 178.705 176.094 0.072 0.000 1.051 57 V CA 1.840 64.164 62.300 0.040 0.000 1.048 57 V CB -0.569 31.260 31.823 0.010 0.000 0.666 57 V HN 0.213 nan 8.190 nan 0.000 0.456 58 L N 0.925 122.182 121.223 0.057 0.000 2.046 58 L HA -0.102 4.238 4.340 0.000 0.000 0.208 58 L C 2.585 179.537 176.870 0.137 0.000 1.077 58 L CA 2.643 57.537 54.840 0.089 0.000 0.747 58 L CB -1.058 41.035 42.059 0.057 0.000 0.896 58 L HN 0.468 nan 8.230 nan 0.000 0.432 59 K N -1.176 119.278 120.400 0.090 0.000 2.097 59 K HA -0.128 4.192 4.320 0.000 0.000 0.206 59 K C 1.867 178.514 176.600 0.078 0.000 1.049 59 K CA 1.629 57.962 56.287 0.075 0.000 0.933 59 K CB -0.055 32.475 32.500 0.050 0.000 0.717 59 K HN 0.307 nan 8.250 nan 0.000 0.442 60 V N 0.961 120.928 119.914 0.088 0.000 2.307 60 V HA -0.225 3.896 4.120 0.000 0.000 0.245 60 V C 2.012 178.167 176.094 0.101 0.000 1.045 60 V CA 1.856 64.203 62.300 0.079 0.000 1.024 60 V CB -0.595 31.275 31.823 0.078 0.000 0.651 60 V HN 0.331 nan 8.190 nan 0.000 0.449 61 F N 0.291 120.243 119.950 0.003 0.000 2.075 61 F HA -0.187 4.340 4.527 0.000 0.000 0.297 61 F C 2.114 177.916 175.800 0.003 0.000 1.113 61 F CA 1.742 59.743 58.000 0.002 0.000 1.218 61 F CB -0.317 38.684 39.000 0.001 0.000 0.984 61 F HN -0.005 nan 8.300 nan 0.000 0.472 62 L N 0.027 121.313 121.223 0.104 0.000 2.046 62 L HA -0.229 4.111 4.340 0.000 0.000 0.208 62 L C 2.440 179.267 176.870 -0.073 0.000 1.077 62 L CA 1.803 56.639 54.840 -0.007 0.000 0.747 62 L CB -0.703 41.407 42.059 0.085 0.000 0.896 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 E N -0.220 119.960 120.200 -0.033 0.000 2.085 63 E HA -0.216 4.134 4.350 0.000 0.000 0.194 63 E C 1.936 178.493 176.600 -0.072 0.000 0.994 63 E CA 1.242 57.620 56.400 -0.037 0.000 0.801 63 E CB -0.059 29.634 29.700 -0.012 0.000 0.743 63 E HN 0.467 nan 8.360 nan 0.000 0.453 64 N N 0.322 118.958 118.700 -0.107 0.000 2.084 64 N HA -0.125 4.615 4.740 0.000 0.000 0.190 64 N C 1.983 177.395 175.510 -0.164 0.000 1.030 64 N CA 0.963 53.938 53.050 -0.125 0.000 0.849 64 N CB -0.446 37.962 38.487 -0.132 0.000 1.012 64 N HN 0.006 nan 8.380 nan 0.000 0.423 65 V N 1.827 121.571 119.914 -0.284 0.000 2.295 65 V HA -0.155 3.965 4.120 0.000 0.000 0.246 65 V C 2.285 178.307 176.094 -0.119 0.000 1.049 65 V CA 1.185 63.334 62.300 -0.252 0.000 1.024 65 V CB -0.442 31.136 31.823 -0.410 0.000 0.648 65 V HN 0.220 nan 8.190 nan 0.000 0.447 66 I N -0.297 120.211 120.570 -0.102 0.000 2.226 66 I HA -0.248 3.922 4.170 0.000 0.000 0.245 66 I C 2.758 178.858 176.117 -0.029 0.000 1.100 66 I CA 1.679 62.950 61.300 -0.048 0.000 1.374 66 I CB -0.453 37.526 38.000 -0.036 0.000 1.057 66 I HN 0.228 nan 8.210 nan 0.000 0.413 67 R N 1.002 121.478 120.500 -0.040 0.000 2.091 67 R HA -0.208 4.133 4.340 0.000 0.000 0.238 67 R C 1.770 178.053 176.300 -0.027 0.000 1.136 67 R CA 2.072 58.153 56.100 -0.032 0.000 0.959 67 R CB -0.163 30.114 30.300 -0.039 0.000 0.856 67 R HN 0.301 nan 8.270 nan 0.000 0.437 68 D N 0.170 120.557 120.400 -0.021 0.000 2.117 68 D HA -0.077 4.563 4.640 0.000 0.000 0.198 68 D C 1.749 178.116 176.300 0.111 0.000 0.982 68 D CA 1.385 55.389 54.000 0.006 0.000 0.828 68 D CB -0.273 40.554 40.800 0.045 0.000 0.967 68 D HN 0.366 nan 8.370 nan 0.000 0.464 69 A N 0.909 123.804 122.820 0.124 0.000 1.883 69 A HA -0.166 4.154 4.320 0.000 0.000 0.217 69 A C 2.458 180.126 177.584 0.140 0.000 1.186 69 A CA 2.236 54.378 52.037 0.175 0.000 0.624 69 A CB -0.945 18.093 19.000 0.063 0.000 0.822 69 A HN 0.239 nan 8.150 nan 0.000 0.444 70 V N -2.917 117.033 119.914 0.059 0.000 2.626 70 V HA -0.145 3.975 4.120 0.000 0.000 0.252 70 V C 2.097 178.205 176.094 0.024 0.000 1.067 70 V CA 2.584 64.906 62.300 0.036 0.000 1.081 70 V CB -1.738 30.092 31.823 0.011 0.000 0.686 70 V HN 0.407 nan 8.190 nan 0.000 0.468 71 T N -0.105 114.439 114.554 -0.017 0.000 2.746 71 T HA -0.108 4.242 4.350 0.000 0.000 0.267 71 T C 1.704 176.347 174.700 -0.096 0.000 1.039 71 T CA 2.330 64.374 62.100 -0.093 0.000 1.142 71 T CB -0.441 68.308 68.868 -0.198 0.000 0.866 71 T HN 0.614 nan 8.240 nan 0.000 0.444 72 Y N 1.692 121.993 120.300 0.001 0.000 2.200 72 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 72 Y C 2.983 178.892 175.900 0.014 0.000 1.137 72 Y CA 1.018 59.112 58.100 -0.009 0.000 1.163 72 Y CB -1.085 37.337 38.460 -0.064 0.000 0.988 72 Y HN 0.161 nan 8.280 nan 0.000 0.518 73 T N -0.186 114.462 114.554 0.155 0.000 2.652 73 T HA -0.206 4.144 4.350 0.000 0.000 0.267 73 T C 1.648 176.381 174.700 0.055 0.000 1.039 73 T CA 1.855 64.003 62.100 0.080 0.000 1.153 73 T CB -0.296 68.603 68.868 0.051 0.000 0.863 73 T HN 0.412 nan 8.240 nan 0.000 0.428 74 E N -0.210 120.017 120.200 0.045 0.000 2.204 74 E HA -0.159 4.191 4.350 0.000 0.000 0.194 74 E C 2.070 178.685 176.600 0.025 0.000 0.989 74 E CA 0.884 57.297 56.400 0.021 0.000 0.824 74 E CB -0.171 29.535 29.700 0.011 0.000 0.756 74 E HN 0.607 nan 8.360 nan 0.000 0.477 75 H N 0.621 119.674 119.070 -0.028 0.000 2.387 75 H HA 0.008 4.564 4.556 0.000 0.000 0.299 75 H C 1.646 176.966 175.328 -0.013 0.000 1.090 75 H CA 1.641 57.670 56.048 -0.031 0.000 1.332 75 H CB 0.040 29.775 29.762 -0.046 0.000 1.386 75 H HN 0.112 nan 8.280 nan 0.000 0.516 76 A N 0.176 122.986 122.820 -0.017 0.000 2.238 76 A HA 0.115 4.435 4.320 0.000 0.000 0.208 76 A C 0.621 178.160 177.584 -0.075 0.000 1.177 76 A CA 0.358 52.357 52.037 -0.064 0.000 0.804 76 A CB -0.286 18.726 19.000 0.019 0.000 0.823 76 A HN 0.534 nan 8.150 nan 0.000 0.482 77 K N -0.588 119.769 120.400 -0.072 0.000 3.150 77 K HA -0.176 4.144 4.320 0.000 0.000 0.267 77 K C -0.254 176.328 176.600 -0.030 0.000 1.028 77 K CA 0.773 57.028 56.287 -0.054 0.000 0.753 77 K CB -1.169 31.288 32.500 -0.071 0.000 1.288 77 K HN 0.642 nan 8.250 nan 0.000 0.473 78 R N 0.060 120.551 120.500 -0.015 0.000 2.856 78 R HA 0.364 4.704 4.340 0.000 0.000 0.258 78 R C 0.927 177.226 176.300 -0.003 0.000 1.066 78 R CA -0.937 55.158 56.100 -0.008 0.000 1.045 78 R CB 0.864 31.163 30.300 -0.002 0.000 1.178 78 R HN -0.057 nan 8.270 nan 0.000 0.499 79 K N 0.160 120.559 120.400 -0.001 0.000 2.412 79 K HA 0.151 4.471 4.320 0.000 0.000 0.202 79 K C -0.274 176.328 176.600 0.004 0.000 1.102 79 K CA 0.438 56.726 56.287 0.001 0.000 1.027 79 K CB 1.366 33.865 32.500 -0.001 0.000 0.931 79 K HN 0.472 nan 8.250 nan 0.000 0.557 80 T N 2.083 116.640 114.554 0.005 0.000 2.788 80 T HA 0.263 4.613 4.350 0.000 0.000 0.296 80 T C -0.096 174.609 174.700 0.009 0.000 1.009 80 T CA -0.374 61.730 62.100 0.007 0.000 0.949 80 T CB 2.001 70.873 68.868 0.007 0.000 0.946 80 T HN -0.262 nan 8.240 nan 0.000 0.453 81 V N 5.266 125.186 119.914 0.010 0.000 2.521 81 V HA 0.272 4.392 4.120 0.000 0.000 0.286 81 V C 1.202 177.300 176.094 0.007 0.000 1.034 81 V CA -0.318 61.988 62.300 0.011 0.000 1.045 81 V CB 0.309 32.138 31.823 0.010 0.000 0.974 81 V HN 1.050 nan 8.190 nan 0.000 0.480 82 T N 2.175 116.731 114.554 0.003 0.000 2.936 82 T HA 0.651 5.001 4.350 0.000 0.000 0.282 82 T C 1.222 175.921 174.700 -0.001 0.000 1.003 82 T CA -0.116 61.988 62.100 0.006 0.000 1.005 82 T CB 1.871 70.742 68.868 0.004 0.000 1.097 82 T HN 0.663 nan 8.240 nan 0.000 0.532 83 A N 1.013 123.845 122.820 0.021 0.000 1.908 83 A HA -0.055 4.265 4.320 0.000 0.000 0.218 83 A C 2.224 179.815 177.584 0.011 0.000 1.181 83 A CA 1.982 54.022 52.037 0.005 0.000 0.627 83 A CB -1.042 18.043 19.000 0.142 0.000 0.818 83 A HN 0.809 nan 8.150 nan 0.000 0.445 84 M N 0.123 119.750 119.600 0.045 0.000 2.213 84 M HA -0.115 4.365 4.480 0.000 0.000 0.263 84 M C 1.065 177.368 176.300 0.005 0.000 1.062 84 M CA 1.674 57.013 55.300 0.064 0.000 1.105 84 M CB -0.668 31.964 32.600 0.053 0.000 1.385 84 M HN 0.381 nan 8.290 nan 0.000 0.417 85 D N -0.864 119.500 120.400 -0.060 0.000 2.117 85 D HA -0.131 4.509 4.640 0.000 0.000 0.197 85 D C 2.113 178.393 176.300 -0.034 0.000 0.987 85 D CA 1.388 55.333 54.000 -0.091 0.000 0.829 85 D CB -0.325 40.472 40.800 -0.006 0.000 0.961 85 D HN 0.257 nan 8.370 nan 0.000 0.460 86 V N 0.534 120.431 119.914 -0.028 0.000 2.358 86 V HA -0.173 3.947 4.120 0.000 0.000 0.246 86 V C 2.646 178.721 176.094 -0.033 0.000 1.047 86 V CA 0.859 63.133 62.300 -0.042 0.000 1.035 86 V CB -0.339 31.420 31.823 -0.107 0.000 0.658 86 V HN 0.049 nan 8.190 nan 0.000 0.452 87 V N -1.117 118.788 119.914 -0.014 0.000 2.343 87 V HA -0.289 3.831 4.120 0.000 0.000 0.247 87 V C 2.208 178.296 176.094 -0.010 0.000 1.051 87 V CA 2.132 64.439 62.300 0.011 0.000 1.036 87 V CB -0.726 31.138 31.823 0.068 0.000 0.654 87 V HN 0.518 nan 8.190 nan 0.000 0.451 88 Y N 0.514 120.681 120.300 -0.220 0.000 2.145 88 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 88 Y C 2.508 178.297 175.900 -0.184 0.000 1.145 88 Y CA 1.483 59.369 58.100 -0.357 0.000 1.148 88 Y CB -0.879 37.023 38.460 -0.930 0.000 0.981 88 Y HN 0.189 nan 8.280 nan 0.000 0.507 89 A N -0.192 122.670 122.820 0.069 0.000 1.902 89 A HA -0.172 4.148 4.320 0.000 0.000 0.217 89 A C 2.267 179.883 177.584 0.053 0.000 1.181 89 A CA 1.672 53.812 52.037 0.172 0.000 0.623 89 A CB -1.118 17.963 19.000 0.135 0.000 0.818 89 A HN 0.476 nan 8.150 nan 0.000 0.443 90 L N -0.931 120.294 121.223 0.003 0.000 2.083 90 L HA -0.183 4.157 4.340 0.000 0.000 0.209 90 L C 2.584 179.456 176.870 0.004 0.000 1.083 90 L CA 1.717 56.552 54.840 -0.008 0.000 0.752 90 L CB -0.325 41.737 42.059 0.005 0.000 0.899 90 L HN 0.320 nan 8.230 nan 0.000 0.433 91 K N 0.465 120.856 120.400 -0.015 0.000 2.147 91 K HA -0.215 4.105 4.320 0.000 0.000 0.205 91 K C 2.124 178.724 176.600 0.000 0.000 1.049 91 K CA 1.271 57.539 56.287 -0.031 0.000 0.936 91 K CB -0.152 32.279 32.500 -0.115 0.000 0.722 91 K HN -0.113 nan 8.250 nan 0.000 0.446 92 R N 0.824 121.346 120.500 0.037 0.000 2.091 92 R HA -0.016 4.324 4.340 0.000 0.000 0.238 92 R C 1.606 177.923 176.300 0.028 0.000 1.136 92 R CA 1.620 57.757 56.100 0.061 0.000 0.959 92 R CB -0.290 30.083 30.300 0.121 0.000 0.856 92 R HN 0.357 nan 8.270 nan 0.000 0.437 93 Q N -0.735 119.074 119.800 0.015 0.000 2.373 93 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 93 Q C 0.494 176.513 176.000 0.031 0.000 0.942 93 Q CA 0.742 56.554 55.803 0.014 0.000 0.953 93 Q CB 0.528 29.265 28.738 -0.001 0.000 1.022 93 Q HN 0.594 nan 8.270 nan 0.000 0.502 94 G N 1.890 110.703 108.800 0.021 0.000 2.153 94 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 94 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 94 G C -0.069 174.844 174.900 0.021 0.000 0.994 94 G CA 0.042 45.153 45.100 0.018 0.000 0.698 94 G HN 0.278 nan 8.290 nan 0.000 0.521 95 R N 0.041 120.558 120.500 0.028 0.000 2.437 95 R HA 0.563 4.903 4.340 0.000 0.000 0.310 95 R C -0.736 175.572 176.300 0.014 0.000 0.955 95 R CA -0.490 55.628 56.100 0.031 0.000 0.851 95 R CB 1.544 31.893 30.300 0.082 0.000 1.161 95 R HN 0.116 nan 8.270 nan 0.000 0.446 96 T N 3.965 118.514 114.554 -0.009 0.000 2.756 96 T HA 0.251 4.601 4.350 0.000 0.000 0.290 96 T C -0.786 173.911 174.700 -0.004 0.000 0.985 96 T CA -0.513 61.589 62.100 0.004 0.000 0.955 96 T CB 0.717 69.583 68.868 -0.003 0.000 0.930 96 T HN 0.146 nan 8.240 nan 0.000 0.451 97 L N 5.228 126.507 121.223 0.094 0.000 2.282 97 L HA 0.535 4.875 4.340 0.000 0.000 0.288 97 L C -1.385 175.708 176.870 0.371 0.000 1.033 97 L CA -0.597 54.337 54.840 0.157 0.000 0.807 97 L CB 0.229 42.368 42.059 0.134 0.000 1.209 97 L HN 0.455 nan 8.230 nan 0.000 0.423 98 Y N 3.636 124.012 120.300 0.125 0.000 2.387 98 Y HA 0.627 5.177 4.550 0.000 0.000 0.330 98 Y C 1.262 177.232 175.900 0.118 0.000 1.133 98 Y CA -1.054 57.106 58.100 0.100 0.000 1.152 98 Y CB 1.853 40.341 38.460 0.047 0.000 1.215 98 Y HN 0.735 nan 8.280 nan 0.000 0.466 99 G N 1.062 109.963 108.800 0.170 0.000 2.201 99 G HA2 -0.253 3.707 3.960 0.000 0.000 0.212 99 G HA3 -0.253 3.707 3.960 0.000 0.000 0.212 99 G C 0.140 174.844 174.900 -0.327 0.000 0.994 99 G CA -0.249 44.793 45.100 -0.096 0.000 0.644 99 G HN 0.482 nan 8.290 nan 0.000 0.508 100 F N 1.448 121.427 119.950 0.049 0.000 2.698 100 F HA 0.448 4.975 4.527 0.000 0.000 0.304 100 F C 2.036 177.852 175.800 0.026 0.000 1.108 100 F CA 0.384 58.406 58.000 0.037 0.000 1.263 100 F CB 0.996 40.024 39.000 0.047 0.000 1.013 100 F HN 0.174 nan 8.300 nan 0.000 0.532 101 G N 0.150 109.021 108.800 0.118 0.000 2.848 101 G HA2 0.182 4.142 3.960 0.000 0.000 0.208 101 G HA3 0.182 4.142 3.960 0.000 0.000 0.208 101 G C 1.065 175.991 174.900 0.044 0.000 1.152 101 G CA 0.380 45.526 45.100 0.075 0.000 0.789 101 G HN 0.415 nan 8.290 nan 0.000 0.531 102 G N 0.000 108.816 108.800 0.027 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.106 45.100 0.010 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925