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 2wnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLAGVFEK KDKNEDKKID FSEFLSLMGD IATDYHKKSH GAAPcS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 N N 2.867 121.572 118.700 0.008 0.000 2.467 2 N HA 0.328 5.069 4.740 0.001 0.000 0.262 2 N C 0.257 175.772 175.510 0.009 0.000 1.234 2 N CA 0.928 53.983 53.050 0.009 0.000 0.952 2 N CB 1.356 39.850 38.487 0.012 0.000 1.158 2 N HN 0.716 nan 8.380 nan 0.000 0.463 3 T N -1.348 113.212 114.554 0.009 0.000 2.732 3 T HA 0.025 4.376 4.350 0.001 0.000 0.287 3 T C 1.237 175.942 174.700 0.009 0.000 0.993 3 T CA -0.223 61.882 62.100 0.008 0.000 0.966 3 T CB 0.654 69.526 68.868 0.007 0.000 1.047 3 T HN 0.354 nan 8.240 nan 0.000 0.527 4 Q N 0.652 120.456 119.800 0.008 0.000 2.084 4 Q HA -0.001 4.340 4.340 0.001 0.000 0.202 4 Q C 2.367 178.373 176.000 0.010 0.000 0.978 4 Q CA 2.305 58.112 55.803 0.008 0.000 0.844 4 Q CB -1.212 27.528 28.738 0.004 0.000 0.898 4 Q HN 0.883 nan 8.270 nan 0.000 0.426 5 A N 0.298 123.124 122.820 0.009 0.000 1.902 5 A HA -0.221 4.100 4.320 0.001 0.000 0.217 5 A C 1.978 179.573 177.584 0.018 0.000 1.181 5 A CA 1.739 53.782 52.037 0.011 0.000 0.623 5 A CB -0.626 18.379 19.000 0.008 0.000 0.818 5 A HN 0.565 nan 8.150 nan 0.000 0.443 6 E N -0.642 119.569 120.200 0.018 0.000 2.072 6 E HA -0.160 4.191 4.350 0.001 0.000 0.191 6 E C 2.358 178.975 176.600 0.028 0.000 0.985 6 E CA 0.952 57.365 56.400 0.022 0.000 0.801 6 E CB -0.153 29.557 29.700 0.017 0.000 0.750 6 E HN 0.497 nan 8.360 nan 0.000 0.452 7 R N 0.349 120.864 120.500 0.024 0.000 2.081 7 R HA -0.096 4.245 4.340 0.001 0.000 0.235 7 R C 2.574 178.897 176.300 0.037 0.000 1.131 7 R CA 1.291 57.408 56.100 0.028 0.000 0.960 7 R CB -0.275 30.038 30.300 0.021 0.000 0.856 7 R HN 0.034 nan 8.270 nan 0.000 0.436 8 S N 0.815 116.535 115.700 0.034 0.000 2.359 8 S HA -0.121 4.349 4.470 0.001 0.000 0.224 8 S C 1.958 176.598 174.600 0.067 0.000 1.035 8 S CA 1.055 59.280 58.200 0.042 0.000 1.018 8 S CB -0.145 63.071 63.200 0.027 0.000 0.876 8 S HN 0.168 nan 8.310 nan 0.000 0.448 9 I N 1.473 122.081 120.570 0.064 0.000 2.163 9 I HA -0.162 4.009 4.170 0.001 0.000 0.243 9 I C 2.131 178.312 176.117 0.106 0.000 1.085 9 I CA 1.354 62.708 61.300 0.090 0.000 1.347 9 I CB -1.255 36.788 38.000 0.071 0.000 1.044 9 I HN 0.283 nan 8.210 nan 0.000 0.408 10 I N 0.696 121.311 120.570 0.075 0.000 2.286 10 I HA -0.202 3.969 4.170 0.001 0.000 0.248 10 I C 2.612 178.783 176.117 0.090 0.000 1.115 10 I CA 1.527 62.869 61.300 0.070 0.000 1.392 10 I CB -0.675 37.355 38.000 0.049 0.000 1.065 10 I HN 0.221 nan 8.210 nan 0.000 0.418 11 G N 0.196 109.051 108.800 0.091 0.000 2.422 11 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 11 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 11 G C 1.677 176.670 174.900 0.156 0.000 1.140 11 G CA 0.294 45.455 45.100 0.102 0.000 0.775 11 G HN 0.121 nan 8.290 nan 0.000 0.545 12 M N 0.087 119.803 119.600 0.194 0.000 2.156 12 M HA 0.138 4.618 4.480 0.001 0.000 0.264 12 M C 2.589 179.100 176.300 0.351 0.000 1.067 12 M CA 0.864 56.358 55.300 0.323 0.000 1.131 12 M CB -0.656 32.144 32.600 0.334 0.000 1.368 12 M HN 0.215 nan 8.290 nan 0.000 0.416 13 I N 0.379 121.095 120.570 0.242 0.000 2.226 13 I HA -0.309 3.862 4.170 0.001 0.000 0.245 13 I C 1.883 178.019 176.117 0.030 0.000 1.100 13 I CA 1.177 62.534 61.300 0.094 0.000 1.374 13 I CB -0.421 37.559 38.000 -0.033 0.000 1.057 13 I HN 0.220 nan 8.210 nan 0.000 0.413 14 D N 0.302 120.770 120.400 0.113 0.000 2.117 14 D HA -0.224 4.416 4.640 0.001 0.000 0.197 14 D C 2.093 178.476 176.300 0.138 0.000 0.987 14 D CA 1.293 55.376 54.000 0.139 0.000 0.829 14 D CB -0.213 40.654 40.800 0.111 0.000 0.961 14 D HN 0.295 nan 8.370 nan 0.000 0.460 15 M N -0.509 119.198 119.600 0.179 0.000 2.086 15 M HA -0.170 4.310 4.480 0.001 0.000 0.261 15 M C 2.065 178.511 176.300 0.243 0.000 1.067 15 M CA 1.189 56.641 55.300 0.254 0.000 1.116 15 M CB -0.146 32.663 32.600 0.349 0.000 1.348 15 M HN -0.016 nan 8.290 nan 0.000 0.407 16 F N 0.532 120.397 119.950 -0.142 0.000 2.065 16 F HA -0.325 4.202 4.527 -0.001 0.000 0.298 16 F C 1.970 177.700 175.800 -0.118 0.000 1.112 16 F CA 2.475 60.204 58.000 -0.451 0.000 1.212 16 F CB -0.769 37.707 39.000 -0.873 0.000 0.975 16 F HN 0.294 nan 8.300 nan 0.000 0.476 17 H N -0.657 118.401 119.070 -0.020 0.000 2.421 17 H HA -0.161 4.395 4.556 0.000 0.000 0.298 17 H C 2.223 177.434 175.328 -0.195 0.000 1.087 17 H CA 1.198 57.166 56.048 -0.134 0.000 1.330 17 H CB -0.135 29.624 29.762 -0.004 0.000 1.388 17 H HN 0.281 nan 8.280 nan 0.000 0.526 18 K N 0.529 120.896 120.400 -0.054 0.000 2.152 18 K HA -0.181 4.139 4.320 0.001 0.000 0.206 18 K C 0.512 176.810 176.600 -0.503 0.000 1.048 18 K CA 1.409 57.523 56.287 -0.289 0.000 0.933 18 K CB 0.103 32.366 32.500 -0.395 0.000 0.721 18 K HN 0.355 nan 8.250 nan 0.000 0.447 19 Y N 0.652 120.878 120.300 -0.123 0.000 2.458 19 Y HA 0.098 4.647 4.550 -0.001 0.000 0.256 19 Y C 0.554 176.348 175.900 -0.177 0.000 1.159 19 Y CA -0.037 57.993 58.100 -0.117 0.000 1.261 19 Y CB 0.390 38.806 38.460 -0.073 0.000 1.119 19 Y HN 0.030 nan 8.280 nan 0.000 0.524 20 T N -1.337 113.116 114.554 -0.169 0.000 2.874 20 T HA 0.513 4.864 4.350 0.001 0.000 0.281 20 T C 0.565 175.218 174.700 -0.077 0.000 0.994 20 T CA -0.962 61.031 62.100 -0.178 0.000 1.015 20 T CB 1.792 70.516 68.868 -0.240 0.000 1.028 20 T HN -0.096 nan 8.240 nan 0.000 0.523 21 R N 0.418 120.894 120.500 -0.041 0.000 2.748 21 R HA 0.463 4.804 4.340 0.001 0.000 0.220 21 R C 2.061 178.350 176.300 -0.019 0.000 1.404 21 R CA -0.978 55.108 56.100 -0.023 0.000 1.039 21 R CB -0.117 30.183 30.300 -0.000 0.000 1.904 21 R HN 0.707 nan 8.270 nan 0.000 0.529 22 R N 1.092 121.585 120.500 -0.011 0.000 2.170 22 R HA -0.148 4.192 4.340 0.001 0.000 0.242 22 R C 0.970 177.274 176.300 0.007 0.000 1.145 22 R CA 1.915 58.009 56.100 -0.009 0.000 0.984 22 R CB -0.267 30.030 30.300 -0.005 0.000 0.869 22 R HN 0.604 nan 8.270 nan 0.000 0.455 23 D N -0.459 119.956 120.400 0.025 0.000 2.328 23 D HA -0.069 4.572 4.640 0.001 0.000 0.226 23 D C -0.027 176.322 176.300 0.082 0.000 1.066 23 D CA 0.170 54.200 54.000 0.049 0.000 0.861 23 D CB -0.066 40.768 40.800 0.057 0.000 0.912 23 D HN 0.038 nan 8.370 nan 0.000 0.521 24 D N -0.469 119.975 120.400 0.074 0.000 2.981 24 D HA -0.179 4.462 4.640 0.001 0.000 0.223 24 D C -0.857 175.568 176.300 0.207 0.000 1.151 24 D CA 0.826 54.914 54.000 0.147 0.000 0.827 24 D CB -1.019 39.906 40.800 0.208 0.000 1.101 24 D HN 0.441 nan 8.370 nan 0.000 0.426 25 K N -0.266 120.198 120.400 0.108 0.000 2.443 25 K HA 0.621 4.942 4.320 0.001 0.000 0.251 25 K C -0.110 176.504 176.600 0.023 0.000 0.972 25 K CA -1.027 55.349 56.287 0.148 0.000 0.833 25 K CB 1.631 34.240 32.500 0.182 0.000 1.317 25 K HN 0.006 nan 8.250 nan 0.000 0.441 26 I N 2.724 123.329 120.570 0.057 0.000 2.315 26 I HA 0.081 4.251 4.170 0.001 0.000 0.291 26 I C 0.126 176.379 176.117 0.227 0.000 1.006 26 I CA -0.637 60.711 61.300 0.080 0.000 1.265 26 I CB 0.940 38.988 38.000 0.080 0.000 1.387 26 I HN 0.673 nan 8.210 nan 0.000 0.475 27 D N 5.645 126.144 120.400 0.166 0.000 2.411 27 D HA 0.084 4.724 4.640 0.001 0.000 0.251 27 D C 0.920 177.255 176.300 0.058 0.000 1.201 27 D CA -0.596 53.492 54.000 0.148 0.000 0.996 27 D CB 0.948 41.770 40.800 0.037 0.000 1.101 27 D HN 0.448 nan 8.370 nan 0.000 0.504 28 K N -0.143 120.021 120.400 -0.393 0.000 2.009 28 K HA -0.091 4.230 4.320 0.001 0.000 0.210 28 K C -0.850 175.628 176.600 -0.203 0.000 1.049 28 K CA 1.193 57.057 56.287 -0.705 0.000 0.929 28 K CB -0.978 30.755 32.500 -1.278 0.000 0.714 28 K HN 0.358 nan 8.250 nan 0.000 0.440 29 P HA -0.067 nan 4.420 nan 0.000 0.218 29 P C 0.933 178.249 177.300 0.027 0.000 1.149 29 P CA 1.378 64.454 63.100 -0.040 0.000 0.817 29 P CB 0.077 31.760 31.700 -0.028 0.000 0.785 30 S N -0.109 115.626 115.700 0.058 0.000 2.387 30 S HA -0.080 4.391 4.470 0.001 0.000 0.226 30 S C 1.894 176.542 174.600 0.079 0.000 1.026 30 S CA 0.596 58.876 58.200 0.133 0.000 0.972 30 S CB -1.089 62.214 63.200 0.171 0.000 0.814 30 S HN 0.057 nan 8.310 nan 0.000 0.477 31 L N 1.751 123.044 121.223 0.117 0.000 2.083 31 L HA -0.004 4.336 4.340 0.001 0.000 0.209 31 L C 1.922 178.840 176.870 0.080 0.000 1.083 31 L CA 1.499 56.418 54.840 0.132 0.000 0.752 31 L CB -0.415 41.843 42.059 0.332 0.000 0.899 31 L HN 0.276 nan 8.230 nan 0.000 0.433 32 L N -1.690 119.585 121.223 0.086 0.000 2.056 32 L HA -0.182 4.159 4.340 0.001 0.000 0.207 32 L C 2.355 179.256 176.870 0.052 0.000 1.078 32 L CA 1.566 56.455 54.840 0.082 0.000 0.749 32 L CB -1.106 40.992 42.059 0.064 0.000 0.901 32 L HN 0.227 nan 8.230 nan 0.000 0.433 33 T N -0.064 114.510 114.554 0.033 0.000 2.652 33 T HA -0.268 4.082 4.350 0.001 0.000 0.267 33 T C 1.924 176.585 174.700 -0.065 0.000 1.039 33 T CA 1.578 63.703 62.100 0.042 0.000 1.153 33 T CB -0.226 68.717 68.868 0.125 0.000 0.863 33 T HN 0.234 nan 8.240 nan 0.000 0.428 34 M N 0.622 119.993 119.600 -0.381 0.000 2.082 34 M HA -0.126 4.354 4.480 0.001 0.000 0.258 34 M C 2.090 178.317 176.300 -0.122 0.000 1.069 34 M CA 1.872 56.708 55.300 -0.775 0.000 1.102 34 M CB -0.574 31.427 32.600 -0.999 0.000 1.336 34 M HN 0.192 nan 8.290 nan 0.000 0.404 35 M N 0.279 119.915 119.600 0.060 0.000 2.086 35 M HA -0.197 4.284 4.480 0.001 0.000 0.261 35 M C 1.964 178.401 176.300 0.230 0.000 1.067 35 M CA 1.767 57.224 55.300 0.262 0.000 1.116 35 M CB -1.219 31.529 32.600 0.247 0.000 1.348 35 M HN 0.289 nan 8.290 nan 0.000 0.407 36 K N -0.117 120.363 120.400 0.134 0.000 2.148 36 K HA -0.129 4.191 4.320 0.001 0.000 0.204 36 K C 1.812 178.465 176.600 0.087 0.000 1.050 36 K CA 1.086 57.441 56.287 0.114 0.000 0.942 36 K CB -0.017 32.534 32.500 0.085 0.000 0.724 36 K HN 0.472 nan 8.250 nan 0.000 0.446 37 E N -0.063 120.175 120.200 0.064 0.000 2.276 37 E HA 0.044 4.394 4.350 0.001 0.000 0.193 37 E C 1.309 177.900 176.600 -0.014 0.000 0.983 37 E CA 0.257 56.685 56.400 0.047 0.000 0.861 37 E CB 0.311 30.066 29.700 0.091 0.000 0.817 37 E HN 0.279 nan 8.360 nan 0.000 0.485 38 N N -0.200 118.451 118.700 -0.082 0.000 2.322 38 N HA 0.052 4.793 4.740 0.001 0.000 0.181 38 N C -0.027 175.021 175.510 -0.770 0.000 1.088 38 N CA 0.467 53.284 53.050 -0.388 0.000 0.885 38 N CB 0.564 38.788 38.487 -0.439 0.000 1.013 38 N HN 0.058 nan 8.380 nan 0.000 0.472 39 F N 0.851 120.855 119.950 0.090 0.000 2.879 39 F HA 0.349 4.879 4.527 0.005 0.000 0.354 39 F C -1.556 174.347 175.800 0.172 0.000 1.291 39 F CA -1.587 56.497 58.000 0.140 0.000 1.238 39 F CB 0.980 40.059 39.000 0.130 0.000 1.005 39 F HN -0.099 nan 8.300 nan 0.000 0.508 40 P HA -0.130 nan 4.420 nan 0.000 0.219 40 P C 0.867 178.245 177.300 0.131 0.000 1.150 40 P CA 1.449 64.628 63.100 0.132 0.000 0.814 40 P CB 0.411 32.154 31.700 0.072 0.000 0.787 41 N N -0.622 118.177 118.700 0.165 0.000 2.250 41 N HA -0.088 4.653 4.740 0.001 0.000 0.181 41 N C 1.704 177.313 175.510 0.165 0.000 1.017 41 N CA 0.579 53.715 53.050 0.144 0.000 0.866 41 N CB -0.948 37.633 38.487 0.156 0.000 0.985 41 N HN 0.113 nan 8.380 nan 0.000 0.429 42 F N 2.386 122.400 119.950 0.107 0.000 2.095 42 F HA -0.079 4.449 4.527 0.001 0.000 0.298 42 F C 2.039 177.779 175.800 -0.101 0.000 1.104 42 F CA 1.190 59.171 58.000 -0.032 0.000 1.232 42 F CB -0.447 38.571 39.000 0.030 0.000 0.987 42 F HN -0.095 nan 8.300 nan 0.000 0.475 43 L N -0.745 120.404 121.223 -0.124 0.000 2.156 43 L HA -0.158 4.183 4.340 0.001 0.000 0.208 43 L C 2.733 179.488 176.870 -0.191 0.000 1.095 43 L CA 1.270 55.957 54.840 -0.256 0.000 0.770 43 L CB -0.879 41.185 42.059 0.009 0.000 0.914 43 L HN 0.267 nan 8.230 nan 0.000 0.439 44 S N -0.020 115.623 115.700 -0.095 0.000 2.383 44 S HA -0.153 4.318 4.470 0.001 0.000 0.227 44 S C 2.150 176.686 174.600 -0.106 0.000 1.026 44 S CA 1.190 59.351 58.200 -0.065 0.000 0.981 44 S CB -0.010 63.180 63.200 -0.016 0.000 0.818 44 S HN 0.429 nan 8.310 nan 0.000 0.472 45 A N 0.331 123.057 122.820 -0.157 0.000 1.933 45 A HA -0.086 4.235 4.320 0.001 0.000 0.218 45 A C 2.495 179.951 177.584 -0.214 0.000 1.175 45 A CA 1.605 53.539 52.037 -0.173 0.000 0.628 45 A CB -1.389 17.498 19.000 -0.188 0.000 0.814 45 A HN 0.726 nan 8.150 nan 0.000 0.444 46 c N -0.379 118.024 118.600 -0.328 0.000 2.429 46 c HA -0.091 4.480 4.570 0.001 0.000 0.277 46 c C 2.360 176.375 174.090 -0.125 0.000 1.262 46 c CA 0.981 57.160 56.329 -0.251 0.000 1.733 46 c CB -1.160 41.164 42.510 -0.311 0.000 2.010 46 c HN 0.596 nan 8.230 nan 0.000 0.483 47 D N 0.922 121.259 120.400 -0.106 0.000 2.123 47 D HA -0.123 4.518 4.640 0.001 0.000 0.196 47 D C 2.156 178.429 176.300 -0.046 0.000 0.992 47 D CA 1.158 55.125 54.000 -0.055 0.000 0.833 47 D CB -0.425 40.353 40.800 -0.038 0.000 0.954 47 D HN 0.559 nan 8.370 nan 0.000 0.455 48 K N 0.623 120.990 120.400 -0.055 0.000 2.103 48 K HA -0.105 4.215 4.320 0.001 0.000 0.207 48 K C 1.848 178.424 176.600 -0.040 0.000 1.048 48 K CA 0.806 57.067 56.287 -0.043 0.000 0.930 48 K CB 0.058 32.532 32.500 -0.045 0.000 0.716 48 K HN 0.117 nan 8.250 nan 0.000 0.444 49 K N -0.490 119.880 120.400 -0.051 0.000 2.365 49 K HA -0.019 4.301 4.320 0.001 0.000 0.199 49 K C 1.297 177.879 176.600 -0.030 0.000 1.045 49 K CA 1.060 57.322 56.287 -0.042 0.000 0.962 49 K CB 0.051 32.521 32.500 -0.050 0.000 0.759 49 K HN 0.406 nan 8.250 nan 0.000 0.469 50 G N 1.585 110.368 108.800 -0.029 0.000 2.132 50 G HA2 -0.215 3.746 3.960 0.001 0.000 0.234 50 G HA3 -0.215 3.746 3.960 0.001 0.000 0.234 50 G C -0.097 174.793 174.900 -0.017 0.000 0.989 50 G CA 0.368 45.456 45.100 -0.020 0.000 0.676 50 G HN 0.258 nan 8.290 nan 0.000 0.522 51 T N 0.678 115.220 114.554 -0.021 0.000 2.733 51 T HA 0.351 4.701 4.350 0.001 0.000 0.294 51 T C 0.425 175.130 174.700 0.008 0.000 0.956 51 T CA -0.225 61.871 62.100 -0.006 0.000 0.987 51 T CB 0.817 69.685 68.868 0.001 0.000 0.920 51 T HN 0.396 nan 8.240 nan 0.000 0.470 52 N N 3.088 121.796 118.700 0.013 0.000 2.555 52 N HA 0.069 4.809 4.740 0.001 0.000 0.244 52 N C 0.742 176.281 175.510 0.048 0.000 1.114 52 N CA -0.305 52.764 53.050 0.032 0.000 0.963 52 N CB 0.187 38.684 38.487 0.017 0.000 1.276 52 N HN 0.628 nan 8.380 nan 0.000 0.510 53 Y N 3.574 123.850 120.300 -0.040 0.000 2.256 53 Y HA -0.192 4.359 4.550 0.003 0.000 0.288 53 Y C 1.463 177.380 175.900 0.029 0.000 1.155 53 Y CA 1.590 59.681 58.100 -0.015 0.000 1.203 53 Y CB 0.228 38.663 38.460 -0.043 0.000 0.980 53 Y HN 0.585 nan 8.280 nan 0.000 0.530 54 L N -0.566 120.737 121.223 0.134 0.000 2.131 54 L HA 0.051 4.392 4.340 0.001 0.000 0.206 54 L C 1.488 178.382 176.870 0.040 0.000 1.087 54 L CA 0.246 55.156 54.840 0.116 0.000 0.767 54 L CB -0.918 41.226 42.059 0.142 0.000 0.917 54 L HN 0.115 nan 8.230 nan 0.000 0.441 55 A N 0.373 123.203 122.820 0.017 0.000 2.524 55 A HA 0.384 4.704 4.320 0.001 0.000 0.250 55 A C 1.379 178.956 177.584 -0.012 0.000 1.078 55 A CA 0.640 52.683 52.037 0.010 0.000 0.761 55 A CB -0.267 18.734 19.000 0.002 0.000 1.012 55 A HN 0.591 nan 8.150 nan 0.000 0.500 56 G N 1.272 110.084 108.800 0.020 0.000 2.234 56 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 56 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 56 G C 1.221 176.122 174.900 0.003 0.000 0.987 56 G CA 0.908 46.017 45.100 0.014 0.000 0.625 56 G HN 1.700 nan 8.290 nan 0.000 0.532 57 V N 0.352 120.259 119.914 -0.013 0.000 2.287 57 V HA -0.039 4.081 4.120 0.001 0.000 0.248 57 V C 2.187 178.304 176.094 0.039 0.000 1.053 57 V CA 2.987 65.264 62.300 -0.037 0.000 1.027 57 V CB -0.465 31.350 31.823 -0.012 0.000 0.646 57 V HN 0.618 nan 8.190 nan 0.000 0.447 58 F N 1.336 121.283 119.950 -0.004 0.000 2.075 58 F HA -0.187 4.340 4.527 0.000 0.000 0.297 58 F C 2.232 178.037 175.800 0.009 0.000 1.113 58 F CA 2.462 60.474 58.000 0.019 0.000 1.218 58 F CB -0.307 38.710 39.000 0.028 0.000 0.984 58 F HN 0.245 nan 8.300 nan 0.000 0.472 59 E N 0.497 120.814 120.200 0.195 0.000 2.110 59 E HA -0.195 4.156 4.350 0.001 0.000 0.193 59 E C 2.029 178.605 176.600 -0.040 0.000 0.988 59 E CA 1.478 57.929 56.400 0.085 0.000 0.804 59 E CB -0.272 29.502 29.700 0.124 0.000 0.745 59 E HN 0.416 nan 8.360 nan 0.000 0.458 60 K N 0.132 120.500 120.400 -0.053 0.000 2.148 60 K HA -0.057 4.264 4.320 0.001 0.000 0.204 60 K C 1.549 178.083 176.600 -0.109 0.000 1.050 60 K CA 0.865 57.106 56.287 -0.077 0.000 0.942 60 K CB 0.157 32.604 32.500 -0.089 0.000 0.724 60 K HN -0.081 nan 8.250 nan 0.000 0.446 61 K N 0.598 120.903 120.400 -0.159 0.000 2.323 61 K HA -0.021 4.300 4.320 0.001 0.000 0.197 61 K C 0.268 176.735 176.600 -0.222 0.000 1.043 61 K CA 0.520 56.699 56.287 -0.179 0.000 0.997 61 K CB -0.009 32.387 32.500 -0.174 0.000 0.807 61 K HN 0.028 nan 8.250 nan 0.000 0.497 62 D N 1.529 121.741 120.400 -0.314 0.000 2.608 62 D HA 0.047 4.688 4.640 0.001 0.000 0.224 62 D C 0.656 176.879 176.300 -0.128 0.000 1.123 62 D CA 0.086 53.913 54.000 -0.288 0.000 1.030 62 D CB 0.357 40.893 40.800 -0.440 0.000 1.093 62 D HN -0.258 nan 8.370 nan 0.000 0.497 63 K N 1.061 121.404 120.400 -0.095 0.000 2.147 63 K HA -0.104 4.217 4.320 0.001 0.000 0.205 63 K C 1.466 178.048 176.600 -0.031 0.000 1.049 63 K CA 0.957 57.210 56.287 -0.057 0.000 0.936 63 K CB -0.031 32.439 32.500 -0.051 0.000 0.722 63 K HN 0.382 nan 8.250 nan 0.000 0.446 64 N N 0.226 118.912 118.700 -0.023 0.000 2.322 64 N HA -0.058 4.682 4.740 0.001 0.000 0.194 64 N C -0.798 174.719 175.510 0.012 0.000 1.126 64 N CA 0.291 53.341 53.050 -0.002 0.000 0.845 64 N CB 0.135 38.627 38.487 0.008 0.000 0.976 64 N HN 0.147 nan 8.380 nan 0.000 0.475 65 E N 0.150 120.356 120.200 0.011 0.000 2.476 65 E HA -0.199 4.152 4.350 0.001 0.000 0.251 65 E C -0.672 175.966 176.600 0.064 0.000 1.130 65 E CA 0.845 57.269 56.400 0.041 0.000 0.736 65 E CB -1.064 28.657 29.700 0.035 0.000 1.298 65 E HN 0.704 nan 8.360 nan 0.000 0.400 66 D N 0.370 120.810 120.400 0.067 0.000 2.340 66 D HA -0.003 4.638 4.640 0.001 0.000 0.220 66 D C 0.354 176.735 176.300 0.134 0.000 1.039 66 D CA 0.027 54.079 54.000 0.086 0.000 0.866 66 D CB 0.113 40.956 40.800 0.072 0.000 0.913 66 D HN 0.269 nan 8.370 nan 0.000 0.523 67 K N -0.625 119.899 120.400 0.205 0.000 3.160 67 K HA -0.131 4.189 4.320 0.001 0.000 0.280 67 K C -0.605 176.265 176.600 0.449 0.000 1.154 67 K CA 0.741 57.242 56.287 0.358 0.000 0.822 67 K CB -0.607 32.005 32.500 0.187 0.000 1.239 67 K HN 0.217 nan 8.250 nan 0.000 0.489 68 K N 0.296 120.900 120.400 0.340 0.000 2.508 68 K HA 0.431 4.752 4.320 0.001 0.000 0.260 68 K C -0.495 176.188 176.600 0.139 0.000 0.949 68 K CA -0.852 55.622 56.287 0.311 0.000 0.834 68 K CB 1.535 34.153 32.500 0.196 0.000 1.365 68 K HN -0.086 nan 8.250 nan 0.000 0.437 69 I N 3.218 123.891 120.570 0.172 0.000 2.312 69 I HA 0.100 4.271 4.170 0.001 0.000 0.290 69 I C 0.280 176.569 176.117 0.287 0.000 1.008 69 I CA -0.675 60.691 61.300 0.110 0.000 1.226 69 I CB 0.787 38.861 38.000 0.123 0.000 1.371 69 I HN 0.612 nan 8.210 nan 0.000 0.468 70 D N 4.549 125.091 120.400 0.237 0.000 2.466 70 D HA 0.084 4.724 4.640 0.001 0.000 0.262 70 D C 0.989 177.442 176.300 0.255 0.000 1.177 70 D CA -0.493 53.703 54.000 0.326 0.000 1.035 70 D CB 0.657 41.578 40.800 0.201 0.000 1.105 70 D HN 0.295 nan 8.370 nan 0.000 0.551 71 F N 0.431 120.318 119.950 -0.105 0.000 2.161 71 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 71 F C 2.474 178.182 175.800 -0.153 0.000 1.089 71 F CA 2.183 59.854 58.000 -0.549 0.000 1.282 71 F CB -0.470 38.119 39.000 -0.684 0.000 1.010 71 F HN 0.419 nan 8.300 nan 0.000 0.485 72 S N -0.631 115.024 115.700 -0.075 0.000 2.382 72 S HA -0.223 4.248 4.470 0.001 0.000 0.228 72 S C 1.821 176.335 174.600 -0.143 0.000 1.027 72 S CA 1.533 59.665 58.200 -0.112 0.000 0.991 72 S CB -0.721 62.469 63.200 -0.017 0.000 0.823 72 S HN 0.626 nan 8.310 nan 0.000 0.469 73 E N 0.113 120.271 120.200 -0.070 0.000 2.158 73 E HA 0.074 4.425 4.350 0.001 0.000 0.191 73 E C 1.668 178.227 176.600 -0.068 0.000 0.982 73 E CA 0.797 57.155 56.400 -0.070 0.000 0.823 73 E CB -0.274 29.401 29.700 -0.041 0.000 0.766 73 E HN 0.671 nan 8.360 nan 0.000 0.468 74 F N 1.590 121.423 119.950 -0.195 0.000 2.126 74 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 74 F C 1.793 177.398 175.800 -0.325 0.000 1.096 74 F CA 1.298 59.184 58.000 -0.189 0.000 1.255 74 F CB -0.077 38.855 39.000 -0.113 0.000 0.997 74 F HN -0.081 nan 8.300 nan 0.000 0.479 75 L N -0.614 120.291 121.223 -0.530 0.000 2.083 75 L HA -0.224 4.117 4.340 0.001 0.000 0.209 75 L C 2.790 179.417 176.870 -0.404 0.000 1.083 75 L CA 1.462 55.961 54.840 -0.568 0.000 0.752 75 L CB -0.957 40.814 42.059 -0.480 0.000 0.899 75 L HN 0.262 nan 8.230 nan 0.000 0.433 76 S N 0.183 115.709 115.700 -0.290 0.000 2.368 76 S HA -0.203 4.268 4.470 0.001 0.000 0.225 76 S C 1.913 176.371 174.600 -0.237 0.000 1.030 76 S CA 1.406 59.476 58.200 -0.216 0.000 0.999 76 S CB -0.197 62.911 63.200 -0.154 0.000 0.844 76 S HN 0.302 nan 8.310 nan 0.000 0.459 77 L N 1.572 122.628 121.223 -0.277 0.000 2.046 77 L HA 0.036 4.376 4.340 0.001 0.000 0.208 77 L C 2.190 178.823 176.870 -0.395 0.000 1.077 77 L CA 1.843 56.521 54.840 -0.270 0.000 0.747 77 L CB -0.698 41.225 42.059 -0.226 0.000 0.896 77 L HN 0.290 nan 8.230 nan 0.000 0.432 78 M N -0.532 118.731 119.600 -0.561 0.000 2.159 78 M HA -0.082 4.399 4.480 0.001 0.000 0.263 78 M C 2.302 178.380 176.300 -0.369 0.000 1.063 78 M CA 1.542 56.513 55.300 -0.549 0.000 1.110 78 M CB -2.205 30.020 32.600 -0.624 0.000 1.374 78 M HN 0.422 nan 8.290 nan 0.000 0.411 79 G N 0.441 109.062 108.800 -0.299 0.000 2.418 79 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 79 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 79 G C 1.159 175.961 174.900 -0.163 0.000 1.158 79 G CA 0.965 45.946 45.100 -0.199 0.000 0.771 79 G HN 0.372 nan 8.290 nan 0.000 0.545 80 D N 0.629 120.931 120.400 -0.165 0.000 2.144 80 D HA -0.072 4.569 4.640 0.001 0.000 0.199 80 D C 2.538 178.737 176.300 -0.167 0.000 0.984 80 D CA 0.501 54.443 54.000 -0.096 0.000 0.834 80 D CB -0.163 40.622 40.800 -0.024 0.000 0.955 80 D HN 0.397 nan 8.370 nan 0.000 0.465 81 I N 1.145 121.494 120.570 -0.368 0.000 2.202 81 I HA -0.234 3.936 4.170 0.001 0.000 0.242 81 I C 2.513 178.475 176.117 -0.258 0.000 1.091 81 I CA 1.033 61.937 61.300 -0.660 0.000 1.368 81 I CB -0.275 37.119 38.000 -1.011 0.000 1.058 81 I HN -0.083 nan 8.210 nan 0.000 0.410 82 A N 0.400 123.123 122.820 -0.162 0.000 1.908 82 A HA -0.225 4.096 4.320 0.001 0.000 0.218 82 A C 2.387 180.014 177.584 0.071 0.000 1.181 82 A CA 2.546 54.581 52.037 -0.003 0.000 0.627 82 A CB -1.166 17.794 19.000 -0.066 0.000 0.818 82 A HN 0.401 nan 8.150 nan 0.000 0.445 83 T N -0.482 114.082 114.554 0.017 0.000 2.746 83 T HA -0.158 4.193 4.350 0.001 0.000 0.267 83 T C 1.658 176.425 174.700 0.112 0.000 1.039 83 T CA 1.785 63.931 62.100 0.076 0.000 1.142 83 T CB -0.409 68.478 68.868 0.032 0.000 0.866 83 T HN 0.697 nan 8.240 nan 0.000 0.444 84 D N -0.384 120.048 120.400 0.052 0.000 2.144 84 D HA -0.092 4.549 4.640 0.001 0.000 0.199 84 D C 1.659 177.967 176.300 0.012 0.000 0.984 84 D CA 1.019 55.045 54.000 0.043 0.000 0.834 84 D CB -0.138 40.723 40.800 0.101 0.000 0.955 84 D HN 0.486 nan 8.370 nan 0.000 0.465 85 Y N -0.630 119.695 120.300 0.042 0.000 2.293 85 Y HA -0.131 4.423 4.550 0.006 0.000 0.291 85 Y C 2.463 178.411 175.900 0.080 0.000 1.137 85 Y CA 1.509 59.641 58.100 0.053 0.000 1.202 85 Y CB -0.338 38.134 38.460 0.020 0.000 0.990 85 Y HN 0.243 nan 8.280 nan 0.000 0.537 86 H N 0.790 119.965 119.070 0.174 0.000 2.353 86 H HA -0.144 4.412 4.556 0.000 0.000 0.300 86 H C 1.772 177.211 175.328 0.185 0.000 1.090 86 H CA 1.685 57.825 56.048 0.153 0.000 1.327 86 H CB 0.202 30.040 29.762 0.126 0.000 1.383 86 H HN 0.302 nan 8.280 nan 0.000 0.508 87 K N 0.521 120.961 120.400 0.066 0.000 2.057 87 K HA -0.141 4.179 4.320 0.001 0.000 0.207 87 K C 2.420 179.020 176.600 0.000 0.000 1.049 87 K CA 1.888 58.180 56.287 0.009 0.000 0.931 87 K CB 0.036 32.566 32.500 0.049 0.000 0.714 87 K HN 0.408 nan 8.250 nan 0.000 0.440 88 K N 0.792 121.194 120.400 0.003 0.000 2.148 88 K HA -0.080 4.240 4.320 0.001 0.000 0.204 88 K C 1.948 178.530 176.600 -0.030 0.000 1.050 88 K CA 1.770 58.051 56.287 -0.010 0.000 0.942 88 K CB -0.224 32.262 32.500 -0.023 0.000 0.724 88 K HN 0.025 nan 8.250 nan 0.000 0.446 89 S N 0.496 116.160 115.700 -0.060 0.000 2.442 89 S HA -0.152 4.318 4.470 0.001 0.000 0.236 89 S C 1.017 175.407 174.600 -0.351 0.000 1.007 89 S CA 0.509 58.604 58.200 -0.175 0.000 0.965 89 S CB -0.589 62.496 63.200 -0.192 0.000 0.773 89 S HN 0.428 nan 8.310 nan 0.000 0.504 90 H N 1.004 119.999 119.070 -0.126 0.000 2.550 90 H HA 0.357 4.914 4.556 0.002 0.000 0.304 90 H C 1.620 176.906 175.328 -0.070 0.000 1.086 90 H CA 0.121 56.099 56.048 -0.116 0.000 1.089 90 H CB -0.248 29.402 29.762 -0.186 0.000 1.528 90 H HN 0.591 nan 8.280 nan 0.000 0.539 91 G N 1.091 109.892 108.800 0.002 0.000 2.187 91 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 91 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 91 G C 0.704 175.608 174.900 0.006 0.000 1.000 91 G CA 0.419 45.521 45.100 0.003 0.000 0.718 91 G HN 0.691 nan 8.290 nan 0.000 0.519 92 A N -0.211 122.614 122.820 0.008 0.000 2.406 92 A HA 0.783 5.104 4.320 0.001 0.000 0.243 92 A C 1.130 178.708 177.584 -0.009 0.000 1.082 92 A CA 0.793 52.831 52.037 0.001 0.000 0.786 92 A CB 0.332 19.336 19.000 0.005 0.000 1.029 92 A HN 2.102 nan 8.150 nan 0.000 0.495 93 A N 2.235 125.048 122.820 -0.013 0.000 2.477 93 A HA 0.518 4.838 4.320 0.001 0.000 0.246 93 A C -2.167 175.395 177.584 -0.037 0.000 1.078 93 A CA -1.066 50.957 52.037 -0.024 0.000 0.770 93 A CB -0.802 18.184 19.000 -0.023 0.000 1.011 93 A HN 0.631 nan 8.150 nan 0.000 0.494 94 P HA -0.019 nan 4.420 nan 0.000 0.261 94 P C 0.325 177.557 177.300 -0.114 0.000 1.165 94 P CA 0.695 63.736 63.100 -0.098 0.000 0.759 94 P CB 0.016 31.655 31.700 -0.101 0.000 0.772 95 c N 2.872 121.386 118.600 -0.143 0.000 4.209 95 c HA -0.126 4.445 4.570 0.001 0.000 0.305 95 c C 1.090 175.161 174.090 -0.032 0.000 1.339 95 c CA 0.826 57.067 56.329 -0.147 0.000 2.062 95 c CB -2.647 39.700 42.510 -0.272 0.000 1.307 95 c HN 0.784 nan 8.230 nan 0.000 0.706 96 S N 0.000 115.705 115.700 0.009 0.000 2.498 96 S HA 0.000 4.471 4.470 0.001 0.000 0.327 96 S CA 0.000 58.212 58.200 0.021 0.000 1.107 96 S CB 0.000 63.209 63.200 0.015 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517