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 2iaz_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNIYDSANEL SRGLRGLPEY KAVKAAKDAI AADAEASKIF TDYLAFQEEI DATA SEQUENCE QKLAQTGQXP DASFQAKXEG FGKQIQGNSL LSEFFTKQQQ LAIYLSDIEK DATA SEQUENCE IVFEPVS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 N N 1.811 120.504 118.700 -0.011 0.000 2.326 3 N HA 0.143 4.883 4.740 -0.000 0.000 0.239 3 N C 1.782 177.250 175.510 -0.070 0.000 1.301 3 N CA 0.053 53.085 53.050 -0.031 0.000 0.909 3 N CB 0.422 38.915 38.487 0.010 0.000 1.156 3 N HN 0.585 nan 8.380 nan 0.000 0.462 4 I N -2.266 118.198 120.570 -0.178 0.000 2.286 4 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 4 I C 1.367 177.344 176.117 -0.233 0.000 1.115 4 I CA 0.956 62.098 61.300 -0.264 0.000 1.392 4 I CB -0.497 37.264 38.000 -0.397 0.000 1.065 4 I HN 0.370 nan 8.210 nan 0.000 0.418 5 Y N 1.892 122.195 120.300 0.006 0.000 2.220 5 Y HA -0.138 4.411 4.550 -0.000 0.000 0.291 5 Y C 2.337 178.239 175.900 0.002 0.000 1.129 5 Y CA 1.419 59.524 58.100 0.009 0.000 1.161 5 Y CB -0.864 37.602 38.460 0.009 0.000 0.997 5 Y HN 0.208 nan 8.280 nan 0.000 0.522 6 D N -0.612 119.865 120.400 0.128 0.000 2.097 6 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 6 D C 2.263 178.580 176.300 0.028 0.000 0.989 6 D CA 1.668 55.708 54.000 0.066 0.000 0.827 6 D CB -0.375 40.452 40.800 0.045 0.000 0.966 6 D HN 0.163 nan 8.370 nan 0.000 0.456 7 S N 0.232 115.933 115.700 0.002 0.000 2.382 7 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 7 S C 2.041 176.632 174.600 -0.015 0.000 1.027 7 S CA 1.084 59.271 58.200 -0.021 0.000 0.991 7 S CB -0.159 63.011 63.200 -0.050 0.000 0.823 7 S HN 0.364 nan 8.310 nan 0.000 0.469 8 A N 2.170 124.991 122.820 0.002 0.000 1.968 8 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 8 A C 1.973 179.579 177.584 0.038 0.000 1.169 8 A CA 0.997 53.049 52.037 0.025 0.000 0.638 8 A CB -0.433 18.603 19.000 0.060 0.000 0.812 8 A HN 0.408 nan 8.150 nan 0.000 0.446 9 N N -0.354 118.373 118.700 0.045 0.000 2.171 9 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 9 N C 1.779 177.292 175.510 0.005 0.000 1.021 9 N CA 1.352 54.420 53.050 0.030 0.000 0.854 9 N CB -0.264 38.247 38.487 0.041 0.000 0.994 9 N HN 0.723 nan 8.380 nan 0.000 0.426 10 E N 0.653 120.854 120.200 0.002 0.000 2.085 10 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 10 E C 1.958 178.545 176.600 -0.021 0.000 0.994 10 E CA 0.762 57.156 56.400 -0.011 0.000 0.801 10 E CB 0.024 29.718 29.700 -0.010 0.000 0.743 10 E HN 0.091 nan 8.360 nan 0.000 0.453 11 L N 0.829 122.041 121.223 -0.018 0.000 2.027 11 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 11 L C 2.481 179.330 176.870 -0.035 0.000 1.074 11 L CA 2.399 57.224 54.840 -0.024 0.000 0.745 11 L CB -0.813 41.232 42.059 -0.022 0.000 0.898 11 L HN 0.202 nan 8.230 nan 0.000 0.433 12 S N -0.681 115.001 115.700 -0.029 0.000 2.382 12 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 12 S C 2.106 176.642 174.600 -0.105 0.000 1.027 12 S CA 0.923 59.087 58.200 -0.060 0.000 0.991 12 S CB -0.663 62.515 63.200 -0.037 0.000 0.823 12 S HN 0.530 nan 8.310 nan 0.000 0.469 13 R N 1.034 121.488 120.500 -0.076 0.000 2.120 13 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 13 R C 2.691 178.934 176.300 -0.096 0.000 1.123 13 R CA 1.182 57.233 56.100 -0.083 0.000 0.975 13 R CB -1.029 29.242 30.300 -0.049 0.000 0.866 13 R HN 0.615 nan 8.270 nan 0.000 0.446 14 G N 1.301 110.052 108.800 -0.082 0.000 2.418 14 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 14 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 14 G C 1.458 176.280 174.900 -0.130 0.000 1.158 14 G CA 0.243 45.292 45.100 -0.085 0.000 0.771 14 G HN 0.122 nan 8.290 nan 0.000 0.545 15 L N -0.154 120.975 121.223 -0.156 0.000 1.990 15 L HA -0.145 4.194 4.340 -0.000 0.000 0.213 15 L C 3.249 179.893 176.870 -0.375 0.000 1.072 15 L CA 1.456 56.158 54.840 -0.231 0.000 0.755 15 L CB -0.305 41.611 42.059 -0.238 0.000 0.889 15 L HN 0.217 nan 8.230 nan 0.000 0.432 16 R N -0.729 119.512 120.500 -0.431 0.000 2.139 16 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 16 R C 2.104 178.325 176.300 -0.132 0.000 1.145 16 R CA 1.251 57.093 56.100 -0.429 0.000 0.976 16 R CB -0.572 29.574 30.300 -0.257 0.000 0.866 16 R HN 0.468 nan 8.270 nan 0.000 0.449 17 G N 0.573 109.306 108.800 -0.110 0.000 2.623 17 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.214 17 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.214 17 G C 0.587 175.456 174.900 -0.051 0.000 1.138 17 G CA -0.265 44.802 45.100 -0.055 0.000 0.794 17 G HN 0.068 nan 8.290 nan 0.000 0.535 18 L N 1.068 122.239 121.223 -0.087 0.000 2.499 18 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 18 L C -1.070 175.773 176.870 -0.044 0.000 1.195 18 L CA -1.225 53.534 54.840 -0.134 0.000 0.882 18 L CB 1.543 43.433 42.059 -0.282 0.000 1.133 18 L HN 0.012 nan 8.230 nan 0.000 0.483 19 P HA -0.178 nan 4.420 nan 0.000 0.217 19 P C 0.943 178.226 177.300 -0.028 0.000 1.148 19 P CA 1.040 64.126 63.100 -0.024 0.000 0.828 19 P CB 0.327 32.014 31.700 -0.021 0.000 0.783 20 E N -1.955 118.212 120.200 -0.055 0.000 2.077 20 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 20 E C 1.892 178.469 176.600 -0.038 0.000 0.989 20 E CA 1.072 57.449 56.400 -0.039 0.000 0.800 20 E CB -0.990 28.694 29.700 -0.027 0.000 0.746 20 E HN 0.336 nan 8.360 nan 0.000 0.452 21 Y N 1.539 121.770 120.300 -0.115 0.000 2.114 21 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 21 Y C 1.733 177.598 175.900 -0.058 0.000 1.143 21 Y CA 1.757 59.808 58.100 -0.082 0.000 1.135 21 Y CB 0.033 38.443 38.460 -0.083 0.000 0.980 21 Y HN -0.137 nan 8.280 nan 0.000 0.499 22 K N -0.105 120.306 120.400 0.018 0.000 2.103 22 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 22 K C 2.263 178.790 176.600 -0.121 0.000 1.048 22 K CA 1.277 57.546 56.287 -0.031 0.000 0.930 22 K CB -0.420 32.103 32.500 0.040 0.000 0.716 22 K HN 0.424 nan 8.250 nan 0.000 0.444 23 A N 0.869 123.625 122.820 -0.107 0.000 1.969 23 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 23 A C 2.314 179.812 177.584 -0.144 0.000 1.169 23 A CA 1.063 53.042 52.037 -0.096 0.000 0.635 23 A CB -0.310 18.649 19.000 -0.068 0.000 0.810 23 A HN 0.068 nan 8.150 nan 0.000 0.445 24 V N 0.082 119.854 119.914 -0.237 0.000 2.407 24 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 24 V C 2.527 178.487 176.094 -0.224 0.000 1.041 24 V CA 2.246 64.374 62.300 -0.287 0.000 1.040 24 V CB -0.460 31.137 31.823 -0.376 0.000 0.671 24 V HN 0.635 nan 8.190 nan 0.000 0.455 25 K N 1.570 121.750 120.400 -0.367 0.000 2.026 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 25 K C 2.053 178.587 176.600 -0.111 0.000 1.048 25 K CA 1.960 58.092 56.287 -0.258 0.000 0.929 25 K CB -0.794 31.524 32.500 -0.304 0.000 0.713 25 K HN 0.342 nan 8.250 nan 0.000 0.439 26 A N 0.588 123.352 122.820 -0.093 0.000 1.883 26 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 26 A C 2.405 179.981 177.584 -0.014 0.000 1.186 26 A CA 2.312 54.324 52.037 -0.043 0.000 0.624 26 A CB -1.184 17.796 19.000 -0.034 0.000 0.822 26 A HN 0.480 nan 8.150 nan 0.000 0.444 27 A N -0.815 122.014 122.820 0.015 0.000 2.014 27 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 27 A C 2.028 179.684 177.584 0.120 0.000 1.163 27 A CA 2.121 54.216 52.037 0.096 0.000 0.652 27 A CB -0.299 18.795 19.000 0.157 0.000 0.808 27 A HN 0.468 nan 8.150 nan 0.000 0.449 28 K N 0.529 120.990 120.400 0.102 0.000 2.031 28 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 28 K C 1.288 177.800 176.600 -0.147 0.000 1.049 28 K CA 1.736 57.977 56.287 -0.077 0.000 0.939 28 K CB -0.261 32.219 32.500 -0.034 0.000 0.717 28 K HN 0.353 nan 8.250 nan 0.000 0.438 29 D N 0.484 120.835 120.400 -0.081 0.000 2.104 29 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 29 D C 1.816 178.074 176.300 -0.070 0.000 0.994 29 D CA 1.633 55.588 54.000 -0.075 0.000 0.830 29 D CB -0.510 40.263 40.800 -0.046 0.000 0.959 29 D HN 0.328 nan 8.370 nan 0.000 0.452 30 A N 1.036 123.828 122.820 -0.046 0.000 1.892 30 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 30 A C 2.432 179.985 177.584 -0.052 0.000 1.188 30 A CA 1.249 53.266 52.037 -0.032 0.000 0.631 30 A CB -0.917 18.080 19.000 -0.006 0.000 0.822 30 A HN 0.215 nan 8.150 nan 0.000 0.447 31 I N -0.262 120.256 120.570 -0.088 0.000 2.208 31 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 31 I C 2.951 178.975 176.117 -0.156 0.000 1.097 31 I CA 1.105 62.322 61.300 -0.138 0.000 1.363 31 I CB -0.339 37.491 38.000 -0.284 0.000 1.051 31 I HN 0.379 nan 8.210 nan 0.000 0.413 32 A N 0.538 123.250 122.820 -0.180 0.000 1.978 32 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 32 A C 2.248 179.784 177.584 -0.080 0.000 1.170 32 A CA 1.896 53.847 52.037 -0.143 0.000 0.636 32 A CB -0.648 18.274 19.000 -0.129 0.000 0.810 32 A HN 0.463 nan 8.150 nan 0.000 0.448 33 A N -1.283 121.501 122.820 -0.061 0.000 2.337 33 A HA 0.363 4.683 4.320 -0.000 0.000 0.227 33 A C 0.233 177.802 177.584 -0.025 0.000 1.259 33 A CA 0.611 52.626 52.037 -0.036 0.000 0.870 33 A CB -0.286 18.697 19.000 -0.029 0.000 0.927 33 A HN 0.430 nan 8.150 nan 0.000 0.497 34 D N -1.482 118.902 120.400 -0.027 0.000 2.542 34 D HA 0.600 5.240 4.640 -0.000 0.000 0.252 34 D C 0.922 177.220 176.300 -0.004 0.000 1.222 34 D CA 0.226 54.220 54.000 -0.011 0.000 0.895 34 D CB 1.438 42.236 40.800 -0.004 0.000 1.207 34 D HN -0.007 nan 8.370 nan 0.000 0.558 35 A N 3.683 126.504 122.820 0.002 0.000 1.908 35 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 35 A C 1.877 179.475 177.584 0.023 0.000 1.181 35 A CA 1.345 53.389 52.037 0.011 0.000 0.627 35 A CB -0.444 18.562 19.000 0.009 0.000 0.818 35 A HN 0.736 nan 8.150 nan 0.000 0.445 36 E N -0.523 119.690 120.200 0.023 0.000 2.026 36 E HA -0.255 4.095 4.350 -0.000 0.000 0.206 36 E C 2.387 179.019 176.600 0.053 0.000 1.028 36 E CA 1.446 57.866 56.400 0.032 0.000 0.845 36 E CB -0.337 29.379 29.700 0.025 0.000 0.772 36 E HN 0.577 nan 8.360 nan 0.000 0.462 37 A N 0.533 123.383 122.820 0.050 0.000 1.933 37 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 37 A C 2.359 180.003 177.584 0.100 0.000 1.175 37 A CA 1.796 53.878 52.037 0.075 0.000 0.628 37 A CB -0.382 18.646 19.000 0.048 0.000 0.814 37 A HN 0.156 nan 8.150 nan 0.000 0.444 38 S N -0.524 115.207 115.700 0.053 0.000 2.368 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 38 S C 2.046 176.721 174.600 0.125 0.000 1.029 38 S CA 1.720 59.951 58.200 0.051 0.000 0.988 38 S CB -0.183 63.015 63.200 -0.003 0.000 0.838 38 S HN 0.641 nan 8.310 nan 0.000 0.462 39 K N 1.893 122.356 120.400 0.104 0.000 2.025 39 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 39 K C 1.749 178.449 176.600 0.167 0.000 1.049 39 K CA 1.222 57.578 56.287 0.115 0.000 0.933 39 K CB -0.613 31.934 32.500 0.078 0.000 0.714 39 K HN 0.332 nan 8.250 nan 0.000 0.438 40 I N 0.044 120.722 120.570 0.179 0.000 2.163 40 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 40 I C 2.112 178.391 176.117 0.270 0.000 1.085 40 I CA 1.427 62.875 61.300 0.245 0.000 1.347 40 I CB -0.377 37.750 38.000 0.212 0.000 1.044 40 I HN 0.119 nan 8.210 nan 0.000 0.408 41 F N 1.691 121.699 119.950 0.096 0.000 2.046 41 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 41 F C 2.727 178.572 175.800 0.076 0.000 1.123 41 F CA 2.407 60.441 58.000 0.056 0.000 1.199 41 F CB -0.512 38.448 39.000 -0.066 0.000 0.972 41 F HN -0.049 nan 8.300 nan 0.000 0.474 42 T N -0.001 114.744 114.554 0.318 0.000 2.665 42 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 42 T C 1.382 176.159 174.700 0.128 0.000 1.035 42 T CA 1.818 64.039 62.100 0.201 0.000 1.151 42 T CB -0.467 68.494 68.868 0.155 0.000 0.862 42 T HN 0.260 nan 8.240 nan 0.000 0.438 43 D N -0.227 120.272 120.400 0.165 0.000 2.117 43 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 43 D C 1.678 178.030 176.300 0.086 0.000 0.982 43 D CA 0.829 54.952 54.000 0.206 0.000 0.828 43 D CB -0.531 40.469 40.800 0.335 0.000 0.967 43 D HN 0.432 nan 8.370 nan 0.000 0.464 44 Y N 0.981 121.140 120.300 -0.235 0.000 2.097 44 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 44 Y C 2.138 177.843 175.900 -0.325 0.000 1.152 44 Y CA 1.193 58.854 58.100 -0.731 0.000 1.136 44 Y CB -0.433 37.656 38.460 -0.619 0.000 0.975 44 Y HN -0.090 nan 8.280 nan 0.000 0.498 45 L N 0.278 121.387 121.223 -0.191 0.000 2.042 45 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 45 L C 2.584 179.384 176.870 -0.117 0.000 1.076 45 L CA 2.041 56.791 54.840 -0.150 0.000 0.749 45 L CB -1.453 40.568 42.059 -0.062 0.000 0.893 45 L HN 0.358 nan 8.230 nan 0.000 0.432 46 A N -1.522 121.271 122.820 -0.045 0.000 1.933 46 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 46 A C 2.253 179.847 177.584 0.017 0.000 1.175 46 A CA 1.769 53.812 52.037 0.010 0.000 0.628 46 A CB -1.001 18.039 19.000 0.066 0.000 0.814 46 A HN 0.449 nan 8.150 nan 0.000 0.444 47 F N 0.544 120.370 119.950 -0.206 0.000 2.186 47 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 47 F C 2.436 178.077 175.800 -0.266 0.000 1.090 47 F CA 1.810 59.677 58.000 -0.221 0.000 1.307 47 F CB -0.346 38.466 39.000 -0.315 0.000 1.019 47 F HN 0.291 nan 8.300 nan 0.000 0.489 48 Q N 0.257 119.771 119.800 -0.476 0.000 2.020 48 Q HA -0.242 4.097 4.340 -0.000 0.000 0.202 48 Q C 2.173 178.016 176.000 -0.262 0.000 0.982 48 Q CA 2.144 57.695 55.803 -0.419 0.000 0.838 48 Q CB -0.359 28.220 28.738 -0.266 0.000 0.899 48 Q HN 0.548 nan 8.270 nan 0.000 0.423 49 E N 0.628 120.731 120.200 -0.162 0.000 2.086 49 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 49 E C 1.939 178.487 176.600 -0.087 0.000 1.012 49 E CA 1.497 57.843 56.400 -0.091 0.000 0.812 49 E CB -0.053 29.621 29.700 -0.043 0.000 0.743 49 E HN 0.365 nan 8.360 nan 0.000 0.453 50 E N 0.138 120.290 120.200 -0.079 0.000 2.038 50 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 50 E C 2.083 178.664 176.600 -0.031 0.000 1.000 50 E CA 1.088 57.498 56.400 0.016 0.000 0.803 50 E CB -0.046 29.737 29.700 0.139 0.000 0.750 50 E HN 0.185 nan 8.360 nan 0.000 0.448 51 I N 1.380 121.821 120.570 -0.216 0.000 2.194 51 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 51 I C 2.277 178.287 176.117 -0.178 0.000 1.093 51 I CA 1.552 62.703 61.300 -0.249 0.000 1.355 51 I CB -1.338 36.443 38.000 -0.364 0.000 1.046 51 I HN 0.195 nan 8.210 nan 0.000 0.413 52 Q N 0.204 119.916 119.800 -0.147 0.000 2.084 52 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 52 Q C 2.329 178.278 176.000 -0.085 0.000 0.978 52 Q CA 1.831 57.574 55.803 -0.100 0.000 0.844 52 Q CB -0.155 28.535 28.738 -0.079 0.000 0.898 52 Q HN 0.475 nan 8.270 nan 0.000 0.426 53 K N 0.967 121.321 120.400 -0.076 0.000 2.044 53 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 53 K C 2.172 178.722 176.600 -0.084 0.000 1.049 53 K CA 0.610 56.861 56.287 -0.059 0.000 0.945 53 K CB -0.173 32.309 32.500 -0.029 0.000 0.724 53 K HN 0.235 nan 8.250 nan 0.000 0.440 54 L N 0.766 121.911 121.223 -0.129 0.000 2.021 54 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 54 L C 2.276 179.041 176.870 -0.175 0.000 1.074 54 L CA 2.129 56.837 54.840 -0.219 0.000 0.760 54 L CB -0.817 40.961 42.059 -0.469 0.000 0.889 54 L HN 0.250 nan 8.230 nan 0.000 0.433 55 A N 0.865 123.593 122.820 -0.153 0.000 1.906 55 A HA -0.412 3.908 4.320 -0.000 0.000 0.222 55 A C 2.151 179.684 177.584 -0.085 0.000 1.282 55 A CA 2.934 54.905 52.037 -0.111 0.000 0.675 55 A CB -1.319 17.629 19.000 -0.087 0.000 0.838 55 A HN 0.877 nan 8.150 nan 0.000 0.469 56 Q N -1.554 118.203 119.800 -0.072 0.000 2.515 56 Q HA 0.036 4.376 4.340 -0.000 0.000 0.214 56 Q C 0.964 176.934 176.000 -0.050 0.000 0.971 56 Q CA 1.352 57.123 55.803 -0.053 0.000 0.952 56 Q CB -0.574 28.138 28.738 -0.043 0.000 0.999 56 Q HN 0.475 nan 8.270 nan 0.000 0.524 57 T N -0.475 114.040 114.554 -0.064 0.000 3.065 57 T HA 0.209 4.559 4.350 -0.000 0.000 0.252 57 T C 1.254 175.923 174.700 -0.052 0.000 1.099 57 T CA 0.587 62.652 62.100 -0.058 0.000 1.063 57 T CB 0.249 69.073 68.868 -0.074 0.000 0.948 57 T HN 0.701 nan 8.240 nan 0.000 0.506 58 G N 1.663 110.430 108.800 -0.054 0.000 2.205 58 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.261 58 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.261 58 G C 0.239 175.109 174.900 -0.050 0.000 0.980 58 G CA 0.102 45.175 45.100 -0.045 0.000 0.632 58 G HN 0.535 nan 8.290 nan 0.000 0.533 62 D N 0.445 120.882 120.400 0.062 0.000 2.414 62 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 62 D C 1.260 177.657 176.300 0.161 0.000 1.252 62 D CA -0.164 53.900 54.000 0.107 0.000 0.999 62 D CB 0.208 41.073 40.800 0.108 0.000 1.093 62 D HN 0.277 nan 8.370 nan 0.000 0.515 63 A N -0.111 122.778 122.820 0.115 0.000 1.948 63 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 63 A C 2.179 179.830 177.584 0.112 0.000 1.177 63 A CA 2.533 54.627 52.037 0.095 0.000 0.636 63 A CB -1.186 17.851 19.000 0.061 0.000 0.815 63 A HN 0.530 nan 8.150 nan 0.000 0.449 64 S N -1.883 113.904 115.700 0.145 0.000 2.387 64 S HA -0.059 4.411 4.470 -0.000 0.000 0.226 64 S C 1.697 176.360 174.600 0.105 0.000 1.026 64 S CA 1.205 59.468 58.200 0.104 0.000 0.972 64 S CB -0.479 62.790 63.200 0.116 0.000 0.814 64 S HN 0.445 nan 8.310 nan 0.000 0.477 65 F N 1.872 121.892 119.950 0.117 0.000 2.206 65 F HA 0.086 4.613 4.527 0.000 0.000 0.298 65 F C 2.691 178.635 175.800 0.240 0.000 1.090 65 F CA 1.202 59.340 58.000 0.230 0.000 1.323 65 F CB -0.497 38.615 39.000 0.186 0.000 1.028 65 F HN 0.270 nan 8.300 nan 0.000 0.492 66 Q N -0.352 119.639 119.800 0.318 0.000 2.124 66 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 66 Q C 2.455 178.530 176.000 0.125 0.000 0.977 66 Q CA 1.501 57.429 55.803 0.209 0.000 0.850 66 Q CB -0.431 28.392 28.738 0.142 0.000 0.901 66 Q HN 0.425 nan 8.270 nan 0.000 0.429 67 A N 0.994 123.853 122.820 0.065 0.000 1.929 67 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 67 A C 0.995 178.510 177.584 -0.116 0.000 1.176 67 A CA 0.593 52.617 52.037 -0.021 0.000 0.628 67 A CB -0.085 18.893 19.000 -0.036 0.000 0.816 67 A HN 0.114 nan 8.150 nan 0.000 0.444 71 G N 0.541 109.249 108.800 -0.154 0.000 2.421 71 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 71 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 71 G C 1.273 176.046 174.900 -0.211 0.000 1.171 71 G CA 1.102 46.056 45.100 -0.245 0.000 0.775 71 G HN 0.198 nan 8.290 nan 0.000 0.543 72 F N 1.789 121.659 119.950 -0.134 0.000 2.146 72 F HA 0.081 4.607 4.527 -0.000 0.000 0.298 72 F C 2.881 178.606 175.800 -0.125 0.000 1.096 72 F CA 0.702 58.649 58.000 -0.087 0.000 1.275 72 F CB -0.827 38.199 39.000 0.044 0.000 1.008 72 F HN 0.175 nan 8.300 nan 0.000 0.480 73 G N -0.097 108.763 108.800 0.099 0.000 2.491 73 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 73 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 73 G C 1.796 176.667 174.900 -0.048 0.000 1.180 73 G CA 1.035 46.125 45.100 -0.016 0.000 0.774 73 G HN 0.267 nan 8.290 nan 0.000 0.562 74 K N 0.022 120.400 120.400 -0.036 0.000 2.063 74 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 74 K C 2.798 179.371 176.600 -0.044 0.000 1.048 74 K CA 1.452 57.714 56.287 -0.043 0.000 0.928 74 K CB -0.170 32.300 32.500 -0.050 0.000 0.713 74 K HN 0.398 nan 8.250 nan 0.000 0.442 75 Q N 0.420 120.198 119.800 -0.037 0.000 2.046 75 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 75 Q C 2.192 178.174 176.000 -0.031 0.000 0.975 75 Q CA 1.366 57.158 55.803 -0.017 0.000 0.836 75 Q CB -0.158 28.595 28.738 0.024 0.000 0.896 75 Q HN 0.303 nan 8.270 nan 0.000 0.428 76 I N 0.867 121.379 120.570 -0.096 0.000 2.208 76 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 76 I C 2.389 178.446 176.117 -0.100 0.000 1.097 76 I CA 1.121 62.310 61.300 -0.185 0.000 1.363 76 I CB -0.245 37.440 38.000 -0.526 0.000 1.051 76 I HN 0.210 nan 8.210 nan 0.000 0.413 77 Q N 0.227 119.975 119.800 -0.086 0.000 2.230 77 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 77 Q C 2.238 178.225 176.000 -0.021 0.000 0.963 77 Q CA 1.479 57.255 55.803 -0.045 0.000 0.866 77 Q CB -0.332 28.381 28.738 -0.041 0.000 0.931 77 Q HN 0.613 nan 8.270 nan 0.000 0.452 78 G N 0.547 109.334 108.800 -0.021 0.000 2.777 78 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.211 78 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.211 78 G C 0.567 175.469 174.900 0.003 0.000 1.149 78 G CA -0.186 44.909 45.100 -0.009 0.000 0.785 78 G HN 0.107 nan 8.290 nan 0.000 0.536 79 N N 0.236 118.941 118.700 0.009 0.000 2.372 79 N HA 0.214 4.954 4.740 -0.000 0.000 0.285 79 N C 0.672 176.208 175.510 0.045 0.000 1.008 79 N CA -0.250 52.817 53.050 0.029 0.000 0.880 79 N CB 1.961 40.473 38.487 0.042 0.000 1.239 79 N HN -0.108 nan 8.380 nan 0.000 0.484 80 S N 3.082 118.809 115.700 0.045 0.000 2.383 80 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 80 S C 1.840 176.487 174.600 0.077 0.000 1.026 80 S CA 0.745 58.976 58.200 0.052 0.000 0.981 80 S CB 0.038 63.261 63.200 0.038 0.000 0.818 80 S HN 0.610 nan 8.310 nan 0.000 0.472 81 L N 0.728 122.000 121.223 0.081 0.000 2.156 81 L HA 0.025 4.364 4.340 -0.000 0.000 0.208 81 L C 2.138 179.117 176.870 0.181 0.000 1.095 81 L CA 0.698 55.599 54.840 0.102 0.000 0.770 81 L CB -0.432 41.667 42.059 0.066 0.000 0.914 81 L HN 0.311 nan 8.230 nan 0.000 0.439 82 L N -1.149 120.191 121.223 0.195 0.000 2.095 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 82 L C 2.718 179.814 176.870 0.375 0.000 1.080 82 L CA 0.731 55.765 54.840 0.324 0.000 0.759 82 L CB -0.456 41.725 42.059 0.203 0.000 0.914 82 L HN 0.143 nan 8.230 nan 0.000 0.439 83 S N -0.083 115.732 115.700 0.192 0.000 2.359 83 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 83 S C 1.853 176.568 174.600 0.191 0.000 1.035 83 S CA 1.750 60.043 58.200 0.154 0.000 1.018 83 S CB -0.228 63.018 63.200 0.077 0.000 0.876 83 S HN 0.404 nan 8.310 nan 0.000 0.448 84 E N 1.233 121.535 120.200 0.170 0.000 2.051 84 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 84 E C 1.709 178.406 176.600 0.162 0.000 0.991 84 E CA 1.304 57.784 56.400 0.133 0.000 0.799 84 E CB -0.569 29.194 29.700 0.104 0.000 0.748 84 E HN 0.500 nan 8.360 nan 0.000 0.449 85 F N -0.448 119.567 119.950 0.108 0.000 2.102 85 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 85 F C 1.771 177.584 175.800 0.022 0.000 1.105 85 F CA 1.538 59.574 58.000 0.061 0.000 1.239 85 F CB -0.328 38.726 39.000 0.090 0.000 0.991 85 F HN 0.053 nan 8.300 nan 0.000 0.474 86 F N 0.355 120.429 119.950 0.206 0.000 2.234 86 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 86 F C 2.510 178.281 175.800 -0.048 0.000 1.087 86 F CA 1.780 59.822 58.000 0.069 0.000 1.340 86 F CB -1.150 37.891 39.000 0.068 0.000 1.031 86 F HN -0.109 nan 8.300 nan 0.000 0.500 87 T N -0.400 114.234 114.554 0.133 0.000 2.737 87 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 87 T C 2.028 176.704 174.700 -0.040 0.000 1.038 87 T CA 0.991 63.119 62.100 0.047 0.000 1.144 87 T CB -0.067 68.832 68.868 0.052 0.000 0.866 87 T HN -0.025 nan 8.240 nan 0.000 0.434 88 K N 1.349 121.687 120.400 -0.104 0.000 2.211 88 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 88 K C 2.296 178.752 176.600 -0.240 0.000 1.050 88 K CA 0.676 56.870 56.287 -0.155 0.000 0.945 88 K CB -0.350 32.049 32.500 -0.168 0.000 0.732 88 K HN 0.305 nan 8.250 nan 0.000 0.451 89 Q N 1.369 120.925 119.800 -0.407 0.000 2.119 89 Q HA -0.137 4.202 4.340 -0.000 0.000 0.201 89 Q C 1.936 177.831 176.000 -0.174 0.000 0.972 89 Q CA 1.345 56.895 55.803 -0.422 0.000 0.847 89 Q CB 0.117 28.439 28.738 -0.692 0.000 0.903 89 Q HN 0.385 nan 8.270 nan 0.000 0.433 90 Q N -0.357 119.383 119.800 -0.100 0.000 2.096 90 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 90 Q C 2.152 178.146 176.000 -0.009 0.000 0.982 90 Q CA 1.748 57.536 55.803 -0.026 0.000 0.850 90 Q CB 0.126 28.869 28.738 0.008 0.000 0.901 90 Q HN 0.439 nan 8.270 nan 0.000 0.422 91 Q N -0.177 119.619 119.800 -0.006 0.000 2.119 91 Q HA -0.150 4.189 4.340 -0.000 0.000 0.201 91 Q C 2.152 178.226 176.000 0.123 0.000 0.972 91 Q CA 0.842 56.673 55.803 0.046 0.000 0.847 91 Q CB -0.239 28.528 28.738 0.049 0.000 0.903 91 Q HN 0.316 nan 8.270 nan 0.000 0.433 92 L N 1.005 122.275 121.223 0.078 0.000 2.109 92 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 92 L C 2.246 179.207 176.870 0.152 0.000 1.086 92 L CA 1.628 56.555 54.840 0.144 0.000 0.760 92 L CB -0.718 41.359 42.059 0.030 0.000 0.910 92 L HN 0.109 nan 8.230 nan 0.000 0.437 93 A N -0.111 122.745 122.820 0.060 0.000 1.948 93 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 93 A C 2.123 179.735 177.584 0.047 0.000 1.177 93 A CA 2.266 54.331 52.037 0.046 0.000 0.636 93 A CB -0.893 18.115 19.000 0.015 0.000 0.815 93 A HN 0.467 nan 8.150 nan 0.000 0.449 94 I N -1.715 118.865 120.570 0.016 0.000 2.226 94 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 94 I C 2.290 178.348 176.117 -0.099 0.000 1.100 94 I CA 1.417 62.672 61.300 -0.074 0.000 1.374 94 I CB -0.817 37.085 38.000 -0.164 0.000 1.057 94 I HN 0.431 nan 8.210 nan 0.000 0.413 95 Y N -0.002 120.308 120.300 0.017 0.000 2.200 95 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 95 Y C 2.363 178.282 175.900 0.031 0.000 1.137 95 Y CA 1.192 59.305 58.100 0.021 0.000 1.163 95 Y CB -0.580 37.896 38.460 0.026 0.000 0.988 95 Y HN 0.052 nan 8.280 nan 0.000 0.518 96 L N -1.447 119.890 121.223 0.189 0.000 2.017 96 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 96 L C 2.586 179.519 176.870 0.104 0.000 1.073 96 L CA 1.346 56.268 54.840 0.137 0.000 0.745 96 L CB -0.879 41.251 42.059 0.117 0.000 0.894 96 L HN 0.098 nan 8.230 nan 0.000 0.432 97 S N -0.129 115.614 115.700 0.072 0.000 2.359 97 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 97 S C 1.618 176.244 174.600 0.044 0.000 1.039 97 S CA 1.844 60.074 58.200 0.050 0.000 1.042 97 S CB -0.327 62.885 63.200 0.021 0.000 0.915 97 S HN 0.431 nan 8.310 nan 0.000 0.439 98 D N 0.890 121.302 120.400 0.020 0.000 2.133 98 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 98 D C 1.807 178.124 176.300 0.028 0.000 0.997 98 D CA 0.937 54.941 54.000 0.007 0.000 0.840 98 D CB -0.388 40.396 40.800 -0.027 0.000 0.947 98 D HN 0.399 nan 8.370 nan 0.000 0.452 99 I N 0.513 121.120 120.570 0.061 0.000 2.179 99 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 99 I C 2.376 178.540 176.117 0.077 0.000 1.088 99 I CA 0.929 62.260 61.300 0.052 0.000 1.357 99 I CB -0.178 37.878 38.000 0.093 0.000 1.051 99 I HN -0.090 nan 8.210 nan 0.000 0.409 100 E N 1.670 121.973 120.200 0.172 0.000 2.065 100 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 100 E C 2.084 178.777 176.600 0.154 0.000 1.016 100 E CA 1.819 58.375 56.400 0.259 0.000 0.818 100 E CB -0.227 29.576 29.700 0.172 0.000 0.749 100 E HN 0.243 nan 8.360 nan 0.000 0.453 101 K N -0.258 120.187 120.400 0.075 0.000 2.009 101 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 101 K C 2.340 178.943 176.600 0.004 0.000 1.049 101 K CA 1.849 58.158 56.287 0.036 0.000 0.929 101 K CB -0.313 32.196 32.500 0.016 0.000 0.714 101 K HN 0.223 nan 8.250 nan 0.000 0.440 102 I N 0.279 120.833 120.570 -0.025 0.000 2.353 102 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 102 I C 2.115 178.159 176.117 -0.123 0.000 1.119 102 I CA 0.658 61.922 61.300 -0.060 0.000 1.417 102 I CB 0.106 38.072 38.000 -0.057 0.000 1.078 102 I HN 0.001 nan 8.210 nan 0.000 0.421 103 V N -0.298 119.483 119.914 -0.221 0.000 2.436 103 V HA -0.071 4.049 4.120 -0.000 0.000 0.240 103 V C 1.890 177.704 176.094 -0.466 0.000 1.040 103 V CA 1.473 63.489 62.300 -0.473 0.000 1.052 103 V CB -0.331 30.966 31.823 -0.878 0.000 0.707 103 V HN 0.171 nan 8.190 nan 0.000 0.469 104 F N 1.106 121.053 119.950 -0.005 0.000 2.383 104 F HA 0.076 4.603 4.527 -0.000 0.000 0.287 104 F C 2.546 178.342 175.800 -0.006 0.000 1.069 104 F CA 0.885 58.882 58.000 -0.006 0.000 1.402 104 F CB -0.663 38.337 39.000 -0.001 0.000 1.116 104 F HN 0.238 nan 8.300 nan 0.000 0.549 105 E N 1.159 121.457 120.200 0.165 0.000 2.110 105 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 105 E C -0.841 175.793 176.600 0.056 0.000 0.988 105 E CA 0.938 57.396 56.400 0.096 0.000 0.804 105 E CB -2.025 27.715 29.700 0.068 0.000 0.745 105 E HN 0.279 nan 8.360 nan 0.000 0.458 106 P HA -0.090 nan 4.420 nan 0.000 0.229 106 P C 0.739 178.051 177.300 0.020 0.000 1.150 106 P CA 1.054 64.162 63.100 0.013 0.000 0.765 106 P CB -0.037 31.657 31.700 -0.010 0.000 0.783 107 V N -4.291 115.650 119.914 0.044 0.000 2.647 107 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 107 V C -0.297 175.836 176.094 0.066 0.000 1.162 107 V CA -0.444 61.885 62.300 0.048 0.000 1.248 107 V CB 0.059 31.910 31.823 0.047 0.000 1.508 107 V HN -0.127 nan 8.190 nan 0.000 0.647 108 S N 0.000 115.732 115.700 0.054 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.227 58.200 0.046 0.000 1.107 108 S CB 0.000 63.236 63.200 0.060 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517