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 2wor_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH 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 0.000 174.603 174.600 0.005 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 0.004 0.000 0.593 2 N N 3.466 122.171 118.700 0.007 0.000 2.454 2 N HA 0.187 4.925 4.740 -0.004 0.000 0.254 2 N C 0.405 175.920 175.510 0.007 0.000 1.228 2 N CA 1.142 54.197 53.050 0.008 0.000 0.900 2 N CB 1.061 39.554 38.487 0.011 0.000 1.089 2 N HN 0.715 nan 8.380 nan 0.000 0.449 3 T N -1.022 113.536 114.554 0.006 0.000 2.732 3 T HA 0.069 4.417 4.350 -0.004 0.000 0.287 3 T C 1.253 175.956 174.700 0.005 0.000 0.993 3 T CA -0.256 61.847 62.100 0.005 0.000 0.966 3 T CB 0.614 69.484 68.868 0.004 0.000 1.047 3 T HN 0.411 nan 8.240 nan 0.000 0.527 4 Q N 0.121 119.923 119.800 0.003 0.000 2.124 4 Q HA -0.060 4.278 4.340 -0.004 0.000 0.202 4 Q C 2.682 178.684 176.000 0.003 0.000 0.977 4 Q CA 1.450 57.254 55.803 0.002 0.000 0.850 4 Q CB -0.557 28.180 28.738 -0.002 0.000 0.901 4 Q HN 0.868 nan 8.270 nan 0.000 0.429 5 A N 1.186 124.007 122.820 0.002 0.000 1.930 5 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 5 A C 1.809 179.399 177.584 0.010 0.000 1.175 5 A CA 1.400 53.439 52.037 0.003 0.000 0.627 5 A CB -0.300 18.701 19.000 0.000 0.000 0.815 5 A HN 0.311 nan 8.150 nan 0.000 0.443 6 E N -0.521 119.686 120.200 0.012 0.000 2.072 6 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 6 E C 2.305 178.919 176.600 0.023 0.000 0.985 6 E CA 0.843 57.254 56.400 0.017 0.000 0.801 6 E CB -0.143 29.566 29.700 0.014 0.000 0.750 6 E HN 0.493 nan 8.360 nan 0.000 0.452 7 R N 0.349 120.861 120.500 0.019 0.000 2.120 7 R HA -0.071 4.267 4.340 -0.004 0.000 0.234 7 R C 2.459 178.777 176.300 0.030 0.000 1.123 7 R CA 1.175 57.289 56.100 0.023 0.000 0.975 7 R CB -0.122 30.188 30.300 0.016 0.000 0.866 7 R HN 0.027 nan 8.270 nan 0.000 0.446 8 S N 0.826 116.541 115.700 0.025 0.000 2.368 8 S HA -0.040 4.428 4.470 -0.004 0.000 0.224 8 S C 1.968 176.599 174.600 0.052 0.000 1.029 8 S CA 0.856 59.074 58.200 0.030 0.000 0.988 8 S CB -0.059 63.149 63.200 0.014 0.000 0.838 8 S HN 0.216 nan 8.310 nan 0.000 0.462 9 I N 1.308 121.908 120.570 0.050 0.000 2.179 9 I HA -0.170 3.998 4.170 -0.004 0.000 0.242 9 I C 2.094 178.268 176.117 0.096 0.000 1.088 9 I CA 1.363 62.707 61.300 0.074 0.000 1.357 9 I CB -0.602 37.433 38.000 0.059 0.000 1.051 9 I HN 0.268 nan 8.210 nan 0.000 0.409 10 I N 0.982 121.595 120.570 0.071 0.000 2.286 10 I HA -0.208 3.960 4.170 -0.004 0.000 0.248 10 I C 2.696 178.867 176.117 0.090 0.000 1.115 10 I CA 1.555 62.898 61.300 0.072 0.000 1.392 10 I CB -0.758 37.273 38.000 0.051 0.000 1.065 10 I HN 0.240 nan 8.210 nan 0.000 0.418 11 G N 0.639 109.489 108.800 0.084 0.000 2.418 11 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 11 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 11 G C 1.633 176.619 174.900 0.143 0.000 1.158 11 G CA 0.453 45.608 45.100 0.091 0.000 0.771 11 G HN 0.118 nan 8.290 nan 0.000 0.545 12 M N 0.175 119.881 119.600 0.177 0.000 2.229 12 M HA 0.138 4.615 4.480 -0.004 0.000 0.264 12 M C 2.545 179.071 176.300 0.376 0.000 1.063 12 M CA 0.720 56.200 55.300 0.299 0.000 1.114 12 M CB -0.795 31.968 32.600 0.271 0.000 1.387 12 M HN 0.238 nan 8.290 nan 0.000 0.420 13 I N 0.122 120.851 120.570 0.266 0.000 2.202 13 I HA -0.281 3.887 4.170 -0.004 0.000 0.242 13 I C 1.891 178.055 176.117 0.079 0.000 1.091 13 I CA 1.098 62.497 61.300 0.166 0.000 1.368 13 I CB -0.405 37.627 38.000 0.054 0.000 1.058 13 I HN 0.191 nan 8.210 nan 0.000 0.410 14 D N 0.404 120.881 120.400 0.127 0.000 2.144 14 D HA -0.221 4.417 4.640 -0.004 0.000 0.199 14 D C 2.095 178.479 176.300 0.140 0.000 0.984 14 D CA 1.213 55.298 54.000 0.142 0.000 0.834 14 D CB -0.255 40.611 40.800 0.110 0.000 0.955 14 D HN 0.287 nan 8.370 nan 0.000 0.465 15 M N -0.378 119.329 119.600 0.177 0.000 2.080 15 M HA -0.213 4.265 4.480 -0.004 0.000 0.260 15 M C 2.075 178.534 176.300 0.264 0.000 1.068 15 M CA 1.307 56.748 55.300 0.236 0.000 1.109 15 M CB -0.176 32.608 32.600 0.306 0.000 1.342 15 M HN -0.022 nan 8.290 nan 0.000 0.405 16 F N 0.537 120.449 119.950 -0.063 0.000 2.120 16 F HA -0.277 4.246 4.527 -0.007 0.000 0.300 16 F C 1.900 177.656 175.800 -0.074 0.000 1.095 16 F CA 2.216 60.008 58.000 -0.348 0.000 1.249 16 F CB -0.707 37.879 39.000 -0.689 0.000 0.995 16 F HN 0.318 nan 8.300 nan 0.000 0.480 17 H N -1.095 117.977 119.070 0.004 0.000 2.546 17 H HA -0.073 4.481 4.556 -0.004 0.000 0.277 17 H C 2.018 177.229 175.328 -0.194 0.000 1.004 17 H CA 0.570 56.541 56.048 -0.127 0.000 1.231 17 H CB 0.022 29.784 29.762 -0.001 0.000 1.382 17 H HN 0.241 nan 8.280 nan 0.000 0.580 18 K N 0.400 120.714 120.400 -0.142 0.000 2.283 18 K HA -0.135 4.183 4.320 -0.004 0.000 0.202 18 K C 0.394 176.654 176.600 -0.566 0.000 1.048 18 K CA 1.261 57.287 56.287 -0.435 0.000 0.948 18 K CB 0.224 32.288 32.500 -0.727 0.000 0.742 18 K HN 0.326 nan 8.250 nan 0.000 0.458 19 Y N -0.022 120.199 120.300 -0.132 0.000 2.453 19 Y HA 0.144 4.689 4.550 -0.008 0.000 0.247 19 Y C 0.322 176.105 175.900 -0.195 0.000 1.124 19 Y CA -0.290 57.730 58.100 -0.134 0.000 1.243 19 Y CB 0.349 38.747 38.460 -0.104 0.000 1.213 19 Y HN -0.054 nan 8.280 nan 0.000 0.523 20 T N -0.151 114.292 114.554 -0.186 0.000 2.898 20 T HA 0.331 4.679 4.350 -0.004 0.000 0.301 20 T C 0.581 175.228 174.700 -0.088 0.000 1.049 20 T CA -0.889 61.085 62.100 -0.211 0.000 1.095 20 T CB 1.416 70.127 68.868 -0.261 0.000 0.976 20 T HN -0.038 nan 8.240 nan 0.000 0.539 21 R N 0.967 121.439 120.500 -0.048 0.000 2.519 21 R HA 0.357 4.695 4.340 -0.004 0.000 0.244 21 R C 1.859 178.145 176.300 -0.024 0.000 1.241 21 R CA -0.770 55.316 56.100 -0.024 0.000 1.120 21 R CB 0.118 30.420 30.300 0.003 0.000 1.333 21 R HN 0.699 nan 8.270 nan 0.000 0.587 22 R N 0.954 121.445 120.500 -0.015 0.000 2.285 22 R HA -0.091 4.246 4.340 -0.004 0.000 0.213 22 R C 0.539 176.840 176.300 0.002 0.000 1.068 22 R CA 1.339 57.430 56.100 -0.015 0.000 1.004 22 R CB -0.084 30.209 30.300 -0.012 0.000 0.873 22 R HN 0.563 nan 8.270 nan 0.000 0.467 23 D N -0.692 119.720 120.400 0.021 0.000 2.336 23 D HA -0.043 4.595 4.640 -0.004 0.000 0.228 23 D C -0.132 176.212 176.300 0.073 0.000 1.120 23 D CA -0.064 53.961 54.000 0.043 0.000 0.839 23 D CB -0.001 40.830 40.800 0.052 0.000 0.932 23 D HN -0.045 nan 8.370 nan 0.000 0.509 24 D N -0.262 120.174 120.400 0.062 0.000 2.945 24 D HA -0.182 4.456 4.640 -0.004 0.000 0.225 24 D C -0.870 175.540 176.300 0.184 0.000 1.158 24 D CA 0.895 54.972 54.000 0.129 0.000 0.805 24 D CB -0.872 40.044 40.800 0.193 0.000 1.098 24 D HN 0.484 nan 8.370 nan 0.000 0.426 25 K N -0.239 120.218 120.400 0.095 0.000 2.395 25 K HA 0.671 4.989 4.320 -0.004 0.000 0.247 25 K C -0.116 176.503 176.600 0.031 0.000 0.973 25 K CA -1.034 55.332 56.287 0.132 0.000 0.828 25 K CB 1.803 34.404 32.500 0.168 0.000 1.272 25 K HN 0.001 nan 8.250 nan 0.000 0.439 26 I N 2.375 122.991 120.570 0.077 0.000 2.377 26 I HA 0.109 4.277 4.170 -0.004 0.000 0.293 26 I C -0.071 176.168 176.117 0.204 0.000 0.987 26 I CA -0.721 60.624 61.300 0.075 0.000 1.185 26 I CB 1.367 39.411 38.000 0.074 0.000 1.341 26 I HN 0.712 nan 8.210 nan 0.000 0.455 27 D N 5.414 125.901 120.400 0.145 0.000 2.411 27 D HA 0.085 4.723 4.640 -0.004 0.000 0.251 27 D C 0.856 177.190 176.300 0.057 0.000 1.201 27 D CA -0.573 53.505 54.000 0.130 0.000 0.996 27 D CB 0.924 41.743 40.800 0.031 0.000 1.101 27 D HN 0.450 nan 8.370 nan 0.000 0.504 28 K N -0.282 119.915 120.400 -0.339 0.000 2.026 28 K HA -0.073 4.245 4.320 -0.004 0.000 0.208 28 K C -0.926 175.555 176.600 -0.197 0.000 1.048 28 K CA 1.043 56.960 56.287 -0.617 0.000 0.929 28 K CB -0.915 30.797 32.500 -1.313 0.000 0.713 28 K HN 0.286 nan 8.250 nan 0.000 0.439 29 P HA -0.024 nan 4.420 nan 0.000 0.220 29 P C 0.781 178.088 177.300 0.012 0.000 1.148 29 P CA 1.177 64.248 63.100 -0.048 0.000 0.803 29 P CB 0.171 31.848 31.700 -0.038 0.000 0.782 30 S N -0.603 115.118 115.700 0.034 0.000 2.387 30 S HA -0.062 4.406 4.470 -0.004 0.000 0.226 30 S C 1.733 176.349 174.600 0.026 0.000 1.026 30 S CA 0.552 58.806 58.200 0.090 0.000 0.972 30 S CB -1.030 62.249 63.200 0.131 0.000 0.814 30 S HN 0.072 nan 8.310 nan 0.000 0.477 31 L N 1.955 123.222 121.223 0.074 0.000 2.017 31 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 31 L C 1.934 178.843 176.870 0.065 0.000 1.073 31 L CA 1.566 56.468 54.840 0.104 0.000 0.745 31 L CB -0.433 41.802 42.059 0.292 0.000 0.894 31 L HN 0.268 nan 8.230 nan 0.000 0.432 32 L N -1.404 119.864 121.223 0.075 0.000 2.083 32 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 32 L C 2.388 179.285 176.870 0.046 0.000 1.083 32 L CA 1.618 56.505 54.840 0.077 0.000 0.752 32 L CB -1.289 40.806 42.059 0.061 0.000 0.899 32 L HN 0.277 nan 8.230 nan 0.000 0.433 33 T N -0.046 114.518 114.554 0.017 0.000 2.684 33 T HA -0.257 4.091 4.350 -0.004 0.000 0.267 33 T C 1.954 176.600 174.700 -0.090 0.000 1.036 33 T CA 1.520 63.633 62.100 0.021 0.000 1.148 33 T CB -0.224 68.700 68.868 0.094 0.000 0.863 33 T HN 0.224 nan 8.240 nan 0.000 0.436 34 M N 0.661 120.028 119.600 -0.389 0.000 2.082 34 M HA -0.116 4.362 4.480 -0.004 0.000 0.258 34 M C 2.032 178.263 176.300 -0.116 0.000 1.069 34 M CA 1.831 56.698 55.300 -0.721 0.000 1.102 34 M CB -0.651 31.376 32.600 -0.954 0.000 1.336 34 M HN 0.195 nan 8.290 nan 0.000 0.404 35 M N 0.027 119.664 119.600 0.062 0.000 2.086 35 M HA -0.191 4.287 4.480 -0.004 0.000 0.261 35 M C 2.018 178.446 176.300 0.214 0.000 1.067 35 M CA 1.674 57.128 55.300 0.257 0.000 1.116 35 M CB -1.254 31.497 32.600 0.251 0.000 1.348 35 M HN 0.269 nan 8.290 nan 0.000 0.407 36 K N 0.023 120.501 120.400 0.129 0.000 2.097 36 K HA -0.151 4.167 4.320 -0.004 0.000 0.206 36 K C 1.904 178.557 176.600 0.089 0.000 1.049 36 K CA 1.190 57.544 56.287 0.113 0.000 0.933 36 K CB -0.018 32.534 32.500 0.086 0.000 0.717 36 K HN 0.444 nan 8.250 nan 0.000 0.442 37 E N -0.084 120.158 120.200 0.070 0.000 2.170 37 E HA -0.024 4.324 4.350 -0.004 0.000 0.191 37 E C 1.301 177.904 176.600 0.005 0.000 0.981 37 E CA 0.573 57.011 56.400 0.064 0.000 0.830 37 E CB 0.239 30.016 29.700 0.129 0.000 0.775 37 E HN 0.300 nan 8.360 nan 0.000 0.470 38 N N -0.668 117.997 118.700 -0.059 0.000 2.273 38 N HA 0.065 4.803 4.740 -0.004 0.000 0.192 38 N C -0.174 174.926 175.510 -0.682 0.000 1.132 38 N CA 0.291 53.142 53.050 -0.332 0.000 0.887 38 N CB 0.747 38.989 38.487 -0.408 0.000 1.048 38 N HN 0.028 nan 8.380 nan 0.000 0.490 39 F N 1.020 121.017 119.950 0.078 0.000 2.749 39 F HA 0.346 4.876 4.527 0.004 0.000 0.380 39 F C -1.629 174.266 175.800 0.159 0.000 1.365 39 F CA -1.570 56.498 58.000 0.114 0.000 1.186 39 F CB 1.163 40.202 39.000 0.064 0.000 1.080 39 F HN -0.112 nan 8.300 nan 0.000 0.513 40 P HA -0.146 nan 4.420 nan 0.000 0.217 40 P C 0.923 178.312 177.300 0.149 0.000 1.150 40 P CA 1.510 64.700 63.100 0.149 0.000 0.832 40 P CB 0.402 32.155 31.700 0.088 0.000 0.787 41 N N -0.502 118.301 118.700 0.173 0.000 2.216 41 N HA -0.121 4.617 4.740 -0.004 0.000 0.183 41 N C 1.760 177.375 175.510 0.175 0.000 1.017 41 N CA 0.760 53.904 53.050 0.157 0.000 0.861 41 N CB -0.983 37.601 38.487 0.162 0.000 0.986 41 N HN 0.150 nan 8.380 nan 0.000 0.428 42 F N 2.212 122.237 119.950 0.126 0.000 2.134 42 F HA -0.045 4.481 4.527 -0.003 0.000 0.299 42 F C 2.118 177.863 175.800 -0.091 0.000 1.097 42 F CA 1.028 59.027 58.000 -0.002 0.000 1.264 42 F CB -0.315 38.718 39.000 0.056 0.000 1.001 42 F HN -0.096 nan 8.300 nan 0.000 0.479 43 L N -0.803 120.418 121.223 -0.004 0.000 2.093 43 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 43 L C 2.752 179.550 176.870 -0.120 0.000 1.085 43 L CA 1.415 56.193 54.840 -0.103 0.000 0.755 43 L CB -0.904 41.208 42.059 0.088 0.000 0.904 43 L HN 0.243 nan 8.230 nan 0.000 0.435 44 S N -0.215 115.452 115.700 -0.054 0.000 2.383 44 S HA -0.151 4.317 4.470 -0.004 0.000 0.227 44 S C 2.101 176.643 174.600 -0.096 0.000 1.026 44 S CA 1.207 59.379 58.200 -0.047 0.000 0.981 44 S CB -0.010 63.188 63.200 -0.004 0.000 0.818 44 S HN 0.436 nan 8.310 nan 0.000 0.472 45 A N 0.147 122.875 122.820 -0.155 0.000 1.930 45 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 45 A C 2.493 179.940 177.584 -0.229 0.000 1.175 45 A CA 1.441 53.372 52.037 -0.177 0.000 0.627 45 A CB -1.334 17.542 19.000 -0.206 0.000 0.815 45 A HN 0.702 nan 8.150 nan 0.000 0.443 46 c N -0.342 118.048 118.600 -0.350 0.000 2.436 46 c HA -0.103 4.464 4.570 -0.004 0.000 0.277 46 c C 2.396 176.405 174.090 -0.135 0.000 1.241 46 c CA 1.142 57.301 56.329 -0.283 0.000 1.721 46 c CB -1.131 41.172 42.510 -0.344 0.000 2.043 46 c HN 0.609 nan 8.230 nan 0.000 0.472 47 D N 0.641 120.980 120.400 -0.103 0.000 2.123 47 D HA -0.138 4.500 4.640 -0.004 0.000 0.196 47 D C 2.161 178.432 176.300 -0.047 0.000 0.992 47 D CA 1.203 55.173 54.000 -0.050 0.000 0.833 47 D CB -0.455 40.327 40.800 -0.032 0.000 0.954 47 D HN 0.526 nan 8.370 nan 0.000 0.455 48 K N 0.158 120.523 120.400 -0.059 0.000 2.209 48 K HA -0.064 4.254 4.320 -0.004 0.000 0.204 48 K C 1.509 178.083 176.600 -0.044 0.000 1.048 48 K CA 0.698 56.957 56.287 -0.045 0.000 0.940 48 K CB 0.216 32.688 32.500 -0.047 0.000 0.729 48 K HN -0.040 nan 8.250 nan 0.000 0.451 49 K N -0.443 119.923 120.400 -0.057 0.000 2.417 49 K HA 0.056 4.374 4.320 -0.004 0.000 0.196 49 K C 0.614 177.192 176.600 -0.037 0.000 1.023 49 K CA 0.512 56.769 56.287 -0.050 0.000 1.122 49 K CB 1.038 33.498 32.500 -0.065 0.000 0.850 49 K HN 0.353 nan 8.250 nan 0.000 0.521 50 G N 1.666 110.446 108.800 -0.032 0.000 2.149 50 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.235 50 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.235 50 G C -0.065 174.825 174.900 -0.017 0.000 1.018 50 G CA 0.344 45.431 45.100 -0.021 0.000 0.728 50 G HN 0.210 nan 8.290 nan 0.000 0.508 51 T N 0.107 114.649 114.554 -0.020 0.000 2.786 51 T HA 0.448 4.796 4.350 -0.004 0.000 0.283 51 T C 0.002 174.712 174.700 0.017 0.000 0.992 51 T CA -0.412 61.686 62.100 -0.003 0.000 0.954 51 T CB 1.270 70.139 68.868 0.001 0.000 0.934 51 T HN 0.387 nan 8.240 nan 0.000 0.440 52 N N 2.418 121.136 118.700 0.029 0.000 2.645 52 N HA 0.181 4.919 4.740 -0.004 0.000 0.233 52 N C 0.564 176.130 175.510 0.094 0.000 1.058 52 N CA -0.402 52.680 53.050 0.053 0.000 0.942 52 N CB 0.274 38.783 38.487 0.035 0.000 1.210 52 N HN 0.624 nan 8.380 nan 0.000 0.512 53 Y N 3.196 123.486 120.300 -0.016 0.000 2.403 53 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 53 Y C 1.322 177.254 175.900 0.054 0.000 1.143 53 Y CA 1.340 59.451 58.100 0.018 0.000 1.257 53 Y CB 0.285 38.768 38.460 0.039 0.000 0.984 53 Y HN 0.618 nan 8.280 nan 0.000 0.550 54 L N -1.178 120.167 121.223 0.203 0.000 2.478 54 L HA -0.051 4.287 4.340 -0.004 0.000 0.223 54 L C 2.564 179.479 176.870 0.074 0.000 1.140 54 L CA 0.582 55.514 54.840 0.153 0.000 0.842 54 L CB -0.776 41.372 42.059 0.148 0.000 0.953 54 L HN 0.239 nan 8.230 nan 0.000 0.452 55 A N 1.215 124.060 122.820 0.042 0.000 1.902 55 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 55 A C 1.807 179.399 177.584 0.013 0.000 1.181 55 A CA 2.131 54.181 52.037 0.021 0.000 0.623 55 A CB -0.293 18.711 19.000 0.008 0.000 0.818 55 A HN 0.589 nan 8.150 nan 0.000 0.443 56 D N -1.545 118.838 120.400 -0.029 0.000 2.469 56 D HA 0.068 4.706 4.640 -0.004 0.000 0.213 56 D C 1.354 177.620 176.300 -0.056 0.000 1.135 56 D CA 0.592 54.569 54.000 -0.037 0.000 0.834 56 D CB -0.506 40.250 40.800 -0.074 0.000 1.009 56 D HN 0.156 nan 8.370 nan 0.000 0.507 57 V N 0.056 119.926 119.914 -0.074 0.000 2.343 57 V HA -0.170 3.948 4.120 -0.004 0.000 0.247 57 V C 1.934 178.035 176.094 0.012 0.000 1.051 57 V CA 1.534 63.776 62.300 -0.097 0.000 1.036 57 V CB -0.720 31.075 31.823 -0.047 0.000 0.654 57 V HN 0.167 nan 8.190 nan 0.000 0.451 58 F N 1.161 121.099 119.950 -0.020 0.000 2.134 58 F HA -0.130 4.395 4.527 -0.005 0.000 0.299 58 F C 2.189 177.985 175.800 -0.006 0.000 1.097 58 F CA 2.285 60.288 58.000 0.005 0.000 1.264 58 F CB -0.083 38.927 39.000 0.018 0.000 1.001 58 F HN 0.248 nan 8.300 nan 0.000 0.479 59 E N 0.181 120.459 120.200 0.131 0.000 2.152 59 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 59 E C 2.025 178.588 176.600 -0.062 0.000 0.983 59 E CA 0.770 57.196 56.400 0.044 0.000 0.818 59 E CB -0.161 29.588 29.700 0.081 0.000 0.758 59 E HN 0.176 nan 8.360 nan 0.000 0.467 60 K N 0.418 120.770 120.400 -0.079 0.000 2.097 60 K HA -0.031 4.287 4.320 -0.004 0.000 0.205 60 K C 1.469 177.991 176.600 -0.129 0.000 1.050 60 K CA 0.940 57.165 56.287 -0.103 0.000 0.938 60 K CB 0.099 32.526 32.500 -0.122 0.000 0.718 60 K HN -0.009 nan 8.250 nan 0.000 0.442 61 K N 0.658 120.952 120.400 -0.177 0.000 2.352 61 K HA -0.001 4.317 4.320 -0.004 0.000 0.194 61 K C 0.154 176.613 176.600 -0.236 0.000 1.038 61 K CA 0.113 56.291 56.287 -0.181 0.000 1.023 61 K CB -0.033 32.373 32.500 -0.157 0.000 0.840 61 K HN 0.031 nan 8.250 nan 0.000 0.519 62 D N 2.294 122.476 120.400 -0.364 0.000 2.545 62 D HA -0.016 4.622 4.640 -0.004 0.000 0.227 62 D C 1.113 177.311 176.300 -0.170 0.000 1.150 62 D CA 0.196 53.982 54.000 -0.358 0.000 1.046 62 D CB 0.224 40.663 40.800 -0.602 0.000 1.098 62 D HN -0.017 nan 8.370 nan 0.000 0.502 63 K N 2.045 122.374 120.400 -0.118 0.000 2.097 63 K HA -0.166 4.152 4.320 -0.004 0.000 0.205 63 K C 1.206 177.778 176.600 -0.046 0.000 1.050 63 K CA 1.116 57.360 56.287 -0.073 0.000 0.938 63 K CB 0.124 32.588 32.500 -0.061 0.000 0.718 63 K HN 0.286 nan 8.250 nan 0.000 0.442 64 N N 0.646 119.324 118.700 -0.036 0.000 2.336 64 N HA -0.070 4.668 4.740 -0.004 0.000 0.189 64 N C -0.861 174.648 175.510 -0.001 0.000 1.113 64 N CA 0.464 53.507 53.050 -0.012 0.000 0.858 64 N CB 0.108 38.597 38.487 0.002 0.000 0.970 64 N HN 0.226 nan 8.380 nan 0.000 0.471 65 E N -0.071 120.122 120.200 -0.011 0.000 2.440 65 E HA -0.210 4.138 4.350 -0.004 0.000 0.246 65 E C -0.703 175.926 176.600 0.049 0.000 1.165 65 E CA 0.875 57.287 56.400 0.019 0.000 0.726 65 E CB -1.252 28.461 29.700 0.021 0.000 1.271 65 E HN 0.726 nan 8.360 nan 0.000 0.397 66 D N 0.326 120.757 120.400 0.052 0.000 2.328 66 D HA -0.036 4.602 4.640 -0.004 0.000 0.221 66 D C 0.330 176.706 176.300 0.126 0.000 1.072 66 D CA -0.107 53.938 54.000 0.075 0.000 0.850 66 D CB 0.314 41.152 40.800 0.063 0.000 0.922 66 D HN 0.069 nan 8.370 nan 0.000 0.516 67 K N -0.260 120.254 120.400 0.191 0.000 3.230 67 K HA -0.123 4.195 4.320 -0.004 0.000 0.285 67 K C -0.544 176.352 176.600 0.494 0.000 1.196 67 K CA 0.673 57.192 56.287 0.386 0.000 0.838 67 K CB -1.596 31.037 32.500 0.221 0.000 1.262 67 K HN 0.376 nan 8.250 nan 0.000 0.492 68 K N 0.120 120.724 120.400 0.339 0.000 2.508 68 K HA 0.472 4.790 4.320 -0.004 0.000 0.260 68 K C -0.115 176.566 176.600 0.135 0.000 0.949 68 K CA -0.874 55.597 56.287 0.307 0.000 0.834 68 K CB 1.801 34.413 32.500 0.187 0.000 1.365 68 K HN -0.131 nan 8.250 nan 0.000 0.437 69 I N 3.169 123.843 120.570 0.173 0.000 2.312 69 I HA 0.103 4.270 4.170 -0.004 0.000 0.290 69 I C 0.285 176.554 176.117 0.254 0.000 1.008 69 I CA -0.665 60.703 61.300 0.112 0.000 1.226 69 I CB 0.737 38.826 38.000 0.148 0.000 1.371 69 I HN 0.613 nan 8.210 nan 0.000 0.468 70 D N 4.475 125.008 120.400 0.221 0.000 2.466 70 D HA 0.089 4.727 4.640 -0.004 0.000 0.262 70 D C 1.000 177.483 176.300 0.304 0.000 1.177 70 D CA -0.503 53.686 54.000 0.315 0.000 1.035 70 D CB 0.676 41.602 40.800 0.209 0.000 1.105 70 D HN 0.306 nan 8.370 nan 0.000 0.551 71 F N 0.415 120.411 119.950 0.077 0.000 2.126 71 F HA -0.197 4.325 4.527 -0.008 0.000 0.299 71 F C 2.470 178.225 175.800 -0.075 0.000 1.096 71 F CA 2.180 59.997 58.000 -0.304 0.000 1.255 71 F CB -0.487 38.268 39.000 -0.408 0.000 0.997 71 F HN 0.419 nan 8.300 nan 0.000 0.479 72 S N -0.449 115.249 115.700 -0.003 0.000 2.370 72 S HA -0.247 4.221 4.470 -0.004 0.000 0.226 72 S C 1.869 176.395 174.600 -0.122 0.000 1.033 72 S CA 1.560 59.713 58.200 -0.078 0.000 1.011 72 S CB -0.839 62.368 63.200 0.012 0.000 0.852 72 S HN 0.628 nan 8.310 nan 0.000 0.457 73 E N 0.225 120.396 120.200 -0.047 0.000 2.106 73 E HA -0.018 4.330 4.350 -0.004 0.000 0.192 73 E C 1.762 178.334 176.600 -0.047 0.000 0.984 73 E CA 1.140 57.511 56.400 -0.049 0.000 0.806 73 E CB -0.313 29.373 29.700 -0.023 0.000 0.750 73 E HN 0.663 nan 8.360 nan 0.000 0.458 74 F N 1.556 121.395 119.950 -0.186 0.000 2.134 74 F HA -0.164 4.357 4.527 -0.009 0.000 0.299 74 F C 1.812 177.413 175.800 -0.331 0.000 1.097 74 F CA 1.257 59.138 58.000 -0.198 0.000 1.264 74 F CB -0.120 38.760 39.000 -0.200 0.000 1.001 74 F HN -0.086 nan 8.300 nan 0.000 0.479 75 L N -0.758 120.134 121.223 -0.552 0.000 2.083 75 L HA -0.204 4.133 4.340 -0.004 0.000 0.209 75 L C 2.738 179.372 176.870 -0.394 0.000 1.083 75 L CA 1.459 55.946 54.840 -0.588 0.000 0.752 75 L CB -0.973 40.786 42.059 -0.500 0.000 0.899 75 L HN 0.231 nan 8.230 nan 0.000 0.433 76 S N 0.117 115.650 115.700 -0.277 0.000 2.402 76 S HA -0.160 4.308 4.470 -0.004 0.000 0.229 76 S C 1.878 176.349 174.600 -0.215 0.000 1.021 76 S CA 1.014 59.092 58.200 -0.203 0.000 0.974 76 S CB -0.127 62.987 63.200 -0.143 0.000 0.800 76 S HN 0.305 nan 8.310 nan 0.000 0.484 77 L N 1.703 122.775 121.223 -0.251 0.000 2.027 77 L HA 0.099 4.436 4.340 -0.004 0.000 0.206 77 L C 2.021 178.673 176.870 -0.363 0.000 1.074 77 L CA 1.735 56.429 54.840 -0.242 0.000 0.745 77 L CB -0.739 41.206 42.059 -0.190 0.000 0.898 77 L HN 0.362 nan 8.230 nan 0.000 0.433 78 L N -0.540 120.374 121.223 -0.515 0.000 2.083 78 L HA -0.115 4.223 4.340 -0.004 0.000 0.209 78 L C 2.535 179.211 176.870 -0.324 0.000 1.083 78 L CA 1.167 55.710 54.840 -0.495 0.000 0.752 78 L CB -1.467 40.258 42.059 -0.556 0.000 0.899 78 L HN 0.490 nan 8.230 nan 0.000 0.433 79 G N -0.291 108.347 108.800 -0.270 0.000 2.422 79 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.218 79 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.218 79 G C 1.135 175.956 174.900 -0.131 0.000 1.146 79 G CA 0.765 45.762 45.100 -0.172 0.000 0.769 79 G HN 0.301 nan 8.290 nan 0.000 0.547 80 D N 0.678 120.994 120.400 -0.139 0.000 2.117 80 D HA -0.071 4.567 4.640 -0.004 0.000 0.197 80 D C 2.533 178.775 176.300 -0.098 0.000 0.987 80 D CA 0.539 54.495 54.000 -0.074 0.000 0.829 80 D CB -0.166 40.622 40.800 -0.019 0.000 0.961 80 D HN 0.373 nan 8.370 nan 0.000 0.460 81 I N 1.129 121.534 120.570 -0.275 0.000 2.252 81 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 81 I C 2.478 178.524 176.117 -0.120 0.000 1.102 81 I CA 0.927 61.934 61.300 -0.490 0.000 1.385 81 I CB -0.177 37.263 38.000 -0.934 0.000 1.064 81 I HN -0.085 nan 8.210 nan 0.000 0.414 82 A N 0.232 123.009 122.820 -0.070 0.000 1.933 82 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 82 A C 2.372 180.025 177.584 0.116 0.000 1.175 82 A CA 2.375 54.449 52.037 0.062 0.000 0.628 82 A CB -1.059 17.923 19.000 -0.030 0.000 0.814 82 A HN 0.371 nan 8.150 nan 0.000 0.444 83 T N -0.383 114.202 114.554 0.052 0.000 2.746 83 T HA -0.150 4.197 4.350 -0.004 0.000 0.267 83 T C 1.654 176.424 174.700 0.117 0.000 1.039 83 T CA 1.757 63.912 62.100 0.092 0.000 1.142 83 T CB -0.400 68.491 68.868 0.039 0.000 0.866 83 T HN 0.672 nan 8.240 nan 0.000 0.444 84 D N -0.259 120.188 120.400 0.078 0.000 2.097 84 D HA -0.104 4.534 4.640 -0.004 0.000 0.195 84 D C 1.701 178.032 176.300 0.051 0.000 0.989 84 D CA 1.211 55.241 54.000 0.050 0.000 0.827 84 D CB -0.166 40.673 40.800 0.065 0.000 0.966 84 D HN 0.510 nan 8.370 nan 0.000 0.456 85 Y N -0.705 119.662 120.300 0.111 0.000 2.293 85 Y HA -0.146 4.410 4.550 0.010 0.000 0.291 85 Y C 2.502 178.485 175.900 0.138 0.000 1.137 85 Y CA 1.524 59.691 58.100 0.112 0.000 1.202 85 Y CB -0.272 38.242 38.460 0.089 0.000 0.990 85 Y HN 0.252 nan 8.280 nan 0.000 0.537 86 H N 0.631 119.823 119.070 0.203 0.000 2.357 86 H HA -0.138 4.415 4.556 -0.005 0.000 0.301 86 H C 1.794 177.230 175.328 0.180 0.000 1.082 86 H CA 1.464 57.613 56.048 0.168 0.000 1.342 86 H CB 0.223 30.043 29.762 0.098 0.000 1.389 86 H HN 0.298 nan 8.280 nan 0.000 0.511 87 K N 0.295 120.709 120.400 0.024 0.000 2.097 87 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 87 K C 2.421 179.027 176.600 0.011 0.000 1.050 87 K CA 1.208 57.458 56.287 -0.062 0.000 0.938 87 K CB 0.015 32.500 32.500 -0.024 0.000 0.718 87 K HN 0.470 nan 8.250 nan 0.000 0.442 88 Q N 0.285 120.112 119.800 0.046 0.000 2.124 88 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 88 Q C 2.177 178.213 176.000 0.061 0.000 0.977 88 Q CA 1.775 57.609 55.803 0.051 0.000 0.850 88 Q CB -0.097 28.686 28.738 0.075 0.000 0.901 88 Q HN 0.346 nan 8.270 nan 0.000 0.429 89 S N -0.320 115.432 115.700 0.087 0.000 2.447 89 S HA -0.150 4.318 4.470 -0.004 0.000 0.233 89 S C 1.320 175.862 174.600 -0.096 0.000 1.006 89 S CA 0.803 59.020 58.200 0.029 0.000 0.957 89 S CB -0.222 63.028 63.200 0.083 0.000 0.773 89 S HN 0.435 nan 8.310 nan 0.000 0.507 90 H N 0.476 119.482 119.070 -0.107 0.000 2.529 90 H HA 0.312 4.865 4.556 -0.004 0.000 0.277 90 H C 1.538 176.829 175.328 -0.062 0.000 1.004 90 H CA 0.351 56.336 56.048 -0.105 0.000 1.167 90 H CB 0.405 30.063 29.762 -0.173 0.000 1.445 90 H HN 0.648 nan 8.280 nan 0.000 0.554 91 G N 0.795 109.615 108.800 0.033 0.000 2.148 91 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.203 91 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.203 91 G C 0.411 175.319 174.900 0.013 0.000 0.993 91 G CA 0.032 45.141 45.100 0.014 0.000 0.661 91 G HN 0.583 nan 8.290 nan 0.000 0.518 92 A N 0.113 122.942 122.820 0.015 0.000 2.351 92 A HA 0.899 5.216 4.320 -0.004 0.000 0.257 92 A C 1.049 178.628 177.584 -0.008 0.000 1.087 92 A CA 0.853 52.890 52.037 -0.001 0.000 0.798 92 A CB 0.546 19.541 19.000 -0.008 0.000 1.033 92 A HN 2.084 nan 8.150 nan 0.000 0.488 93 A N 2.342 125.151 122.820 -0.018 0.000 2.425 93 A HA 0.548 4.866 4.320 -0.004 0.000 0.242 93 A C -2.290 175.265 177.584 -0.048 0.000 1.077 93 A CA -1.075 50.944 52.037 -0.029 0.000 0.781 93 A CB -0.717 18.264 19.000 -0.031 0.000 1.020 93 A HN 0.623 nan 8.150 nan 0.000 0.494 94 P HA 0.129 nan 4.420 nan 0.000 0.267 94 P C 0.189 177.401 177.300 -0.147 0.000 1.200 94 P CA 0.306 63.329 63.100 -0.129 0.000 0.772 94 P CB 0.218 31.825 31.700 -0.154 0.000 0.855 95 c N 1.964 120.455 118.600 -0.182 0.000 4.424 95 c HA -0.114 4.454 4.570 -0.004 0.000 0.304 95 c C 0.953 175.005 174.090 -0.063 0.000 1.344 95 c CA 0.909 57.137 56.329 -0.168 0.000 2.033 95 c CB -2.780 39.558 42.510 -0.286 0.000 1.264 95 c HN 0.796 nan 8.230 nan 0.000 0.750 96 S N 0.000 115.680 115.700 -0.034 0.000 2.498 96 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 96 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 96 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517