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 2d45_1_D DATA FIRST_RESID 7 DATA SEQUENCE EISSAEWEVX NIIWXKKYAS ANNIIEEIQX QKDWSPKTIR TLITRLYKKG DATA SEQUENCE FIDRKKDNKI FQYYSLVEES DIKYKTSKNF INKVYKGGFN SLVLNFVEKE DATA SEQUENCE DLSQDEIEEL RNILN 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.636 176.600 0.060 0.000 1.382 7 E CA 0.000 56.501 56.400 0.169 0.000 0.976 7 E CB 0.000 29.767 29.700 0.111 0.000 0.812 8 I N 1.556 122.057 120.570 -0.116 0.000 2.354 8 I HA 0.291 4.474 4.170 0.022 0.000 0.286 8 I C -0.278 175.703 176.117 -0.227 0.000 1.007 8 I CA -0.097 60.908 61.300 -0.492 0.000 1.167 8 I CB 1.099 38.423 38.000 -1.127 0.000 1.320 8 I HN 0.435 nan 8.210 nan 0.000 0.458 9 S N 4.271 119.877 115.700 -0.157 0.000 2.562 9 S HA 0.059 4.542 4.470 0.022 0.000 0.281 9 S C 1.516 176.217 174.600 0.169 0.000 1.333 9 S CA 0.203 58.414 58.200 0.018 0.000 1.052 9 S CB 1.103 64.292 63.200 -0.018 0.000 0.884 9 S HN 0.862 nan 8.310 nan 0.000 0.506 10 S N 4.490 120.370 115.700 0.301 0.000 2.392 10 S HA -0.214 4.270 4.470 0.022 0.000 0.232 10 S C 1.969 176.747 174.600 0.296 0.000 1.041 10 S CA 1.297 59.718 58.200 0.369 0.000 1.026 10 S CB -1.069 62.242 63.200 0.184 0.000 0.845 10 S HN 1.007 nan 8.310 nan 0.000 0.465 11 A N 1.811 124.736 122.820 0.176 0.000 1.898 11 A HA 0.027 4.360 4.320 0.022 0.000 0.214 11 A C 2.149 179.760 177.584 0.046 0.000 1.183 11 A CA 1.153 53.282 52.037 0.153 0.000 0.622 11 A CB -0.593 18.421 19.000 0.025 0.000 0.824 11 A HN 0.598 nan 8.150 nan 0.000 0.444 12 E N -1.108 119.056 120.200 -0.059 0.000 2.118 12 E HA -0.259 4.104 4.350 0.022 0.000 0.195 12 E C 1.626 178.143 176.600 -0.138 0.000 0.992 12 E CA 1.275 57.565 56.400 -0.184 0.000 0.804 12 E CB -0.297 29.226 29.700 -0.294 0.000 0.741 12 E HN 0.797 nan 8.360 nan 0.000 0.458 13 W N 1.795 123.037 121.300 -0.096 0.000 2.290 13 W HA -0.267 4.409 4.660 0.026 0.000 0.311 13 W C 2.320 178.834 176.519 -0.009 0.000 1.238 13 W CA 1.177 58.492 57.345 -0.050 0.000 1.255 13 W CB -0.115 29.354 29.460 0.015 0.000 1.145 13 W HN 0.074 nan 8.180 nan 0.000 0.506 14 E N -0.185 120.183 120.200 0.280 0.000 2.114 14 E HA -0.168 4.195 4.350 0.022 0.000 0.199 14 E C 1.222 177.901 176.600 0.132 0.000 1.008 14 E CA 0.954 57.497 56.400 0.238 0.000 0.810 14 E CB -1.118 28.784 29.700 0.336 0.000 0.739 14 E HN 0.043 nan 8.360 nan 0.000 0.456 18 I N 2.770 123.410 120.570 0.116 0.000 2.179 18 I HA -0.072 4.112 4.170 0.022 0.000 0.242 18 I C 2.443 178.612 176.117 0.087 0.000 1.088 18 I CA 1.076 62.433 61.300 0.095 0.000 1.357 18 I CB -1.209 36.825 38.000 0.057 0.000 1.051 18 I HN 0.136 nan 8.210 nan 0.000 0.409 19 I N -0.957 119.611 120.570 -0.003 0.000 2.113 19 I HA -0.241 3.943 4.170 0.022 0.000 0.238 19 I C 1.551 177.735 176.117 0.112 0.000 1.070 19 I CA 0.850 62.148 61.300 -0.003 0.000 1.332 19 I CB -0.466 37.439 38.000 -0.158 0.000 1.044 19 I HN 0.149 nan 8.210 nan 0.000 0.402 23 K N -0.131 120.405 120.400 0.227 0.000 10.031 23 K HA -0.284 4.049 4.320 0.022 0.000 0.514 23 K C 0.360 177.159 176.600 0.332 0.000 0.374 23 K CA 2.122 58.557 56.287 0.247 0.000 1.951 23 K CB -1.352 31.249 32.500 0.170 0.000 0.736 23 K HN 0.401 nan 8.250 nan 0.000 1.121 24 Y N 0.493 120.875 120.300 0.138 0.000 2.453 24 Y HA 0.505 5.069 4.550 0.023 0.000 0.326 24 Y C -0.055 175.931 175.900 0.142 0.000 1.186 24 Y CA -0.426 57.760 58.100 0.143 0.000 1.200 24 Y CB 2.006 40.519 38.460 0.088 0.000 1.247 24 Y HN 0.407 nan 8.280 nan 0.000 0.482 25 A N 2.173 125.075 122.820 0.136 0.000 2.573 25 A HA 0.440 4.773 4.320 0.022 0.000 0.299 25 A C -1.260 176.362 177.584 0.063 0.000 1.060 25 A CA -0.508 51.587 52.037 0.096 0.000 0.736 25 A CB 0.855 19.933 19.000 0.130 0.000 1.280 25 A HN 0.666 nan 8.150 nan 0.000 0.401 26 S N 1.479 117.211 115.700 0.054 0.000 2.681 26 S HA 0.777 5.260 4.470 0.022 0.000 0.299 26 S C 1.339 176.011 174.600 0.121 0.000 1.113 26 S CA 0.229 58.474 58.200 0.076 0.000 1.013 26 S CB 1.567 64.776 63.200 0.016 0.000 1.076 26 S HN 2.317 nan 8.310 nan 0.000 0.534 27 A N 2.727 125.638 122.820 0.151 0.000 1.912 27 A HA -0.263 4.070 4.320 0.022 0.000 0.217 27 A C 2.087 179.701 177.584 0.050 0.000 1.309 27 A CA 2.327 54.434 52.037 0.117 0.000 0.726 27 A CB -1.830 17.209 19.000 0.064 0.000 0.840 27 A HN 0.944 nan 8.150 nan 0.000 0.473 28 N N -0.164 118.555 118.700 0.033 0.000 2.166 28 N HA -0.163 4.590 4.740 0.022 0.000 0.186 28 N C 1.665 177.193 175.510 0.031 0.000 1.019 28 N CA 1.463 54.527 53.050 0.024 0.000 0.856 28 N CB -0.744 37.753 38.487 0.017 0.000 0.993 28 N HN 0.697 nan 8.380 nan 0.000 0.426 29 N N 0.794 119.516 118.700 0.037 0.000 2.184 29 N HA -0.102 4.651 4.740 0.022 0.000 0.190 29 N C 1.783 177.320 175.510 0.044 0.000 1.011 29 N CA 0.526 53.601 53.050 0.042 0.000 0.867 29 N CB 0.065 38.579 38.487 0.045 0.000 0.993 29 N HN 0.218 nan 8.380 nan 0.000 0.433 30 I N 0.719 121.313 120.570 0.039 0.000 2.141 30 I HA -0.246 3.937 4.170 0.022 0.000 0.236 30 I C 2.016 178.155 176.117 0.038 0.000 1.071 30 I CA 0.828 62.146 61.300 0.030 0.000 1.345 30 I CB -0.250 37.748 38.000 -0.004 0.000 1.066 30 I HN 0.134 nan 8.210 nan 0.000 0.406 31 I N 0.886 121.476 120.570 0.033 0.000 2.103 31 I HA -0.419 3.765 4.170 0.022 0.000 0.241 31 I C 2.471 178.618 176.117 0.050 0.000 1.036 31 I CA 1.886 63.214 61.300 0.046 0.000 1.300 31 I CB -0.672 37.349 38.000 0.035 0.000 1.010 31 I HN 0.307 nan 8.210 nan 0.000 0.406 32 E N 0.429 120.653 120.200 0.040 0.000 2.065 32 E HA -0.257 4.107 4.350 0.022 0.000 0.201 32 E C 1.981 178.605 176.600 0.040 0.000 1.016 32 E CA 1.436 57.858 56.400 0.036 0.000 0.818 32 E CB -0.151 29.569 29.700 0.032 0.000 0.749 32 E HN 0.424 nan 8.360 nan 0.000 0.453 33 E N -0.109 120.118 120.200 0.045 0.000 2.515 33 E HA -0.078 4.285 4.350 0.022 0.000 0.201 33 E C 1.714 178.348 176.600 0.056 0.000 1.071 33 E CA 0.490 56.919 56.400 0.049 0.000 0.880 33 E CB 0.226 29.959 29.700 0.056 0.000 0.828 33 E HN 0.406 nan 8.360 nan 0.000 0.540 34 I N -0.083 120.525 120.570 0.064 0.000 3.445 34 I HA -0.055 4.129 4.170 0.022 0.000 0.288 34 I C 1.231 177.380 176.117 0.054 0.000 1.198 34 I CA 0.107 61.457 61.300 0.084 0.000 1.417 34 I CB 0.402 38.485 38.000 0.139 0.000 1.205 34 I HN -0.017 nan 8.210 nan 0.000 0.448 38 K N 0.343 120.644 120.400 -0.165 0.000 2.571 38 K HA 0.371 4.704 4.320 0.022 0.000 0.289 38 K C -1.635 174.773 176.600 -0.321 0.000 1.028 38 K CA -0.411 55.660 56.287 -0.359 0.000 0.895 38 K CB 1.204 33.354 32.500 -0.583 0.000 1.534 38 K HN 0.044 nan 8.250 nan 0.000 0.421 39 D N 0.718 120.819 120.400 -0.497 0.000 2.429 39 D HA 0.315 4.968 4.640 0.022 0.000 0.255 39 D C -1.058 175.067 176.300 -0.292 0.000 1.257 39 D CA -0.321 53.506 54.000 -0.289 0.000 0.890 39 D CB 0.397 41.079 40.800 -0.198 0.000 1.267 39 D HN 0.189 nan 8.370 nan 0.000 0.521 40 W N 0.877 122.174 121.300 -0.005 0.000 2.958 40 W HA 0.527 5.203 4.660 0.027 0.000 0.339 40 W C 0.378 176.890 176.519 -0.011 0.000 1.174 40 W CA -1.154 56.185 57.345 -0.008 0.000 1.064 40 W CB 1.276 30.729 29.460 -0.012 0.000 1.471 40 W HN 0.113 nan 8.180 nan 0.000 0.599 41 S N 0.930 116.796 115.700 0.277 0.000 2.562 41 S HA 0.252 4.735 4.470 0.022 0.000 0.275 41 S C -1.508 173.150 174.600 0.096 0.000 1.281 41 S CA -1.238 57.041 58.200 0.131 0.000 1.045 41 S CB 1.182 64.430 63.200 0.079 0.000 0.962 41 S HN 0.019 nan 8.310 nan 0.000 0.503 42 P HA -0.088 nan 4.420 nan 0.000 0.220 42 P C 0.983 178.283 177.300 -0.000 0.000 1.144 42 P CA 1.033 64.153 63.100 0.034 0.000 0.800 42 P CB 0.202 31.915 31.700 0.021 0.000 0.772 43 K N -1.393 119.003 120.400 -0.006 0.000 2.137 43 K HA 0.056 4.389 4.320 0.022 0.000 0.202 43 K C 1.970 178.530 176.600 -0.067 0.000 1.052 43 K CA 1.207 57.472 56.287 -0.036 0.000 0.961 43 K CB -1.254 31.229 32.500 -0.028 0.000 0.741 43 K HN 0.151 nan 8.250 nan 0.000 0.452 44 T N 2.708 117.224 114.554 -0.064 0.000 2.652 44 T HA -0.107 4.256 4.350 0.022 0.000 0.267 44 T C 2.094 176.657 174.700 -0.228 0.000 1.039 44 T CA 1.253 63.261 62.100 -0.153 0.000 1.153 44 T CB -0.277 68.490 68.868 -0.169 0.000 0.863 44 T HN 0.087 nan 8.240 nan 0.000 0.428 45 I N 0.674 121.147 120.570 -0.161 0.000 2.053 45 I HA -0.288 3.896 4.170 0.022 0.000 0.236 45 I C 2.883 178.897 176.117 -0.172 0.000 1.038 45 I CA 1.682 62.882 61.300 -0.165 0.000 1.304 45 I CB -0.475 37.510 38.000 -0.026 0.000 1.023 45 I HN 0.154 nan 8.210 nan 0.000 0.395 46 R N 0.187 120.616 120.500 -0.120 0.000 2.165 46 R HA -0.238 4.115 4.340 0.022 0.000 0.254 46 R C 2.277 178.487 176.300 -0.151 0.000 1.153 46 R CA 2.518 58.544 56.100 -0.124 0.000 0.971 46 R CB -0.413 29.835 30.300 -0.088 0.000 0.878 46 R HN 0.422 nan 8.270 nan 0.000 0.449 47 T N 1.044 115.507 114.554 -0.152 0.000 2.746 47 T HA -0.120 4.243 4.350 0.022 0.000 0.267 47 T C 1.757 176.351 174.700 -0.177 0.000 1.039 47 T CA 1.232 63.242 62.100 -0.149 0.000 1.142 47 T CB -0.102 68.678 68.868 -0.147 0.000 0.866 47 T HN 0.191 nan 8.240 nan 0.000 0.444 48 L N 0.317 121.400 121.223 -0.234 0.000 2.042 48 L HA -0.080 4.273 4.340 0.022 0.000 0.210 48 L C 2.446 179.173 176.870 -0.238 0.000 1.076 48 L CA 1.249 55.934 54.840 -0.257 0.000 0.749 48 L CB -0.591 41.266 42.059 -0.336 0.000 0.893 48 L HN 0.308 nan 8.230 nan 0.000 0.432 49 I N -0.651 119.763 120.570 -0.261 0.000 2.142 49 I HA -0.283 3.900 4.170 0.022 0.000 0.240 49 I C 2.539 178.519 176.117 -0.228 0.000 1.078 49 I CA 1.722 62.818 61.300 -0.341 0.000 1.343 49 I CB -0.872 36.824 38.000 -0.507 0.000 1.046 49 I HN 0.278 nan 8.210 nan 0.000 0.405 50 T N 0.992 115.452 114.554 -0.157 0.000 2.624 50 T HA -0.219 4.144 4.350 0.022 0.000 0.268 50 T C 2.016 176.738 174.700 0.036 0.000 1.041 50 T CA 1.290 63.362 62.100 -0.045 0.000 1.159 50 T CB -0.391 68.436 68.868 -0.069 0.000 0.863 50 T HN 0.248 nan 8.240 nan 0.000 0.434 51 R N 0.961 121.440 120.500 -0.036 0.000 2.115 51 R HA -0.076 4.277 4.340 0.022 0.000 0.239 51 R C 2.583 178.892 176.300 0.016 0.000 1.133 51 R CA 1.380 57.469 56.100 -0.019 0.000 0.935 51 R CB -1.314 28.938 30.300 -0.081 0.000 0.853 51 R HN 0.420 nan 8.270 nan 0.000 0.433 52 L N -0.336 120.856 121.223 -0.052 0.000 2.042 52 L HA -0.240 4.113 4.340 0.022 0.000 0.210 52 L C 2.608 179.520 176.870 0.070 0.000 1.076 52 L CA 1.614 56.431 54.840 -0.037 0.000 0.749 52 L CB -0.655 41.286 42.059 -0.196 0.000 0.893 52 L HN 0.225 nan 8.230 nan 0.000 0.432 53 Y N 1.081 121.350 120.300 -0.051 0.000 2.165 53 Y HA -0.281 4.280 4.550 0.019 0.000 0.286 53 Y C 2.535 178.450 175.900 0.026 0.000 1.155 53 Y CA 1.660 59.774 58.100 0.024 0.000 1.164 53 Y CB -0.070 38.465 38.460 0.125 0.000 0.978 53 Y HN 0.002 nan 8.280 nan 0.000 0.513 54 K N 0.321 120.872 120.400 0.252 0.000 2.097 54 K HA -0.129 4.204 4.320 0.022 0.000 0.205 54 K C 1.957 178.562 176.600 0.008 0.000 1.050 54 K CA 1.647 58.017 56.287 0.139 0.000 0.938 54 K CB -0.136 32.470 32.500 0.177 0.000 0.718 54 K HN 0.349 nan 8.250 nan 0.000 0.442 55 K N -0.318 120.110 120.400 0.048 0.000 2.288 55 K HA -0.035 4.298 4.320 0.022 0.000 0.201 55 K C 0.872 177.430 176.600 -0.070 0.000 1.048 55 K CA 0.834 57.158 56.287 0.062 0.000 0.956 55 K CB 0.156 32.815 32.500 0.265 0.000 0.746 55 K HN 0.374 nan 8.250 nan 0.000 0.461 56 G N 0.798 109.536 108.800 -0.103 0.000 2.203 56 G HA2 -0.220 3.753 3.960 0.022 0.000 0.231 56 G HA3 -0.220 3.753 3.960 0.022 0.000 0.231 56 G C 0.218 174.952 174.900 -0.276 0.000 1.058 56 G CA -0.345 44.614 45.100 -0.235 0.000 0.781 56 G HN 0.247 nan 8.290 nan 0.000 0.496 57 F N -0.027 119.810 119.950 -0.188 0.000 2.717 57 F HA 0.437 4.976 4.527 0.020 0.000 0.295 57 F C 1.644 177.308 175.800 -0.226 0.000 1.117 57 F CA 0.747 58.633 58.000 -0.190 0.000 1.361 57 F CB 0.341 39.201 39.000 -0.234 0.000 1.112 57 F HN 0.459 nan 8.300 nan 0.000 0.594 58 I N -4.243 116.285 120.570 -0.070 0.000 3.279 58 I HA 0.652 4.835 4.170 0.022 0.000 0.315 58 I C -1.458 174.509 176.117 -0.250 0.000 1.187 58 I CA -0.974 60.213 61.300 -0.188 0.000 0.953 58 I CB 2.281 40.205 38.000 -0.126 0.000 1.279 58 I HN -0.384 nan 8.210 nan 0.000 0.465 59 D N 0.113 120.237 120.400 -0.461 0.000 2.610 59 D HA 0.516 5.169 4.640 0.022 0.000 0.271 59 D C -1.212 175.037 176.300 -0.086 0.000 1.174 59 D CA -0.497 53.302 54.000 -0.335 0.000 0.949 59 D CB 2.836 43.324 40.800 -0.521 0.000 1.430 59 D HN 0.763 nan 8.370 nan 0.000 0.467 60 R N 0.368 120.939 120.500 0.119 0.000 2.867 60 R HA 0.787 5.140 4.340 0.022 0.000 0.227 60 R C -0.501 175.858 176.300 0.097 0.000 1.372 60 R CA -0.876 55.194 56.100 -0.050 0.000 1.083 60 R CB 1.216 31.320 30.300 -0.325 0.000 1.596 60 R HN 0.162 nan 8.270 nan 0.000 0.522 61 K N 1.109 121.393 120.400 -0.194 0.000 2.361 61 K HA -0.009 4.325 4.320 0.022 0.000 0.348 61 K C -1.770 174.692 176.600 -0.229 0.000 1.382 61 K CA -0.446 55.756 56.287 -0.142 0.000 1.184 61 K CB 1.011 33.539 32.500 0.046 0.000 1.420 61 K HN 0.600 nan 8.250 nan 0.000 0.460 62 K N 4.117 124.333 120.400 -0.306 0.000 2.021 62 K HA -0.016 4.317 4.320 0.022 0.000 0.238 62 K C 0.856 177.412 176.600 -0.073 0.000 1.149 62 K CA 0.358 56.529 56.287 -0.193 0.000 1.105 62 K CB -0.129 32.265 32.500 -0.177 0.000 1.246 62 K HN 0.496 nan 8.250 nan 0.000 0.307 63 D N 2.367 122.734 120.400 -0.055 0.000 2.078 63 D HA -0.199 4.454 4.640 0.022 0.000 0.193 63 D C 0.780 177.092 176.300 0.020 0.000 0.990 63 D CA 1.170 55.182 54.000 0.021 0.000 0.827 63 D CB 0.287 41.117 40.800 0.049 0.000 0.975 63 D HN 0.642 nan 8.370 nan 0.000 0.451 64 N N -0.187 118.518 118.700 0.008 0.000 2.218 64 N HA -0.059 4.694 4.740 0.022 0.000 0.231 64 N C 0.990 176.511 175.510 0.018 0.000 1.036 64 N CA 0.606 53.666 53.050 0.018 0.000 1.139 64 N CB 0.295 38.792 38.487 0.017 0.000 1.456 64 N HN -0.095 nan 8.380 nan 0.000 0.608 65 K N 0.058 120.474 120.400 0.026 0.000 2.553 65 K HA 0.371 4.705 4.320 0.022 0.000 0.205 65 K C -0.445 176.198 176.600 0.072 0.000 1.168 65 K CA -0.180 56.131 56.287 0.040 0.000 1.043 65 K CB 0.141 32.658 32.500 0.028 0.000 0.967 65 K HN 0.468 nan 8.250 nan 0.000 0.585 66 I N -2.095 118.519 120.570 0.073 0.000 2.846 66 I HA 0.569 4.752 4.170 0.022 0.000 0.307 66 I C -0.479 175.745 176.117 0.179 0.000 1.053 66 I CA -1.292 60.078 61.300 0.117 0.000 1.050 66 I CB 1.066 39.091 38.000 0.040 0.000 1.239 66 I HN -0.342 nan 8.210 nan 0.000 0.439 67 F N 2.206 122.059 119.950 -0.160 0.000 2.553 67 F HA 0.259 4.784 4.527 -0.003 0.000 0.356 67 F C 0.593 176.218 175.800 -0.290 0.000 1.142 67 F CA -0.063 57.775 58.000 -0.271 0.000 1.322 67 F CB 0.266 39.000 39.000 -0.444 0.000 1.126 67 F HN 0.442 nan 8.300 nan 0.000 0.599 68 Q N 3.392 123.066 119.800 -0.210 0.000 2.337 68 Q HA 0.227 4.580 4.340 0.022 0.000 0.264 68 Q C -1.388 174.556 176.000 -0.094 0.000 1.007 68 Q CA -0.506 55.108 55.803 -0.314 0.000 0.727 68 Q CB 1.745 30.013 28.738 -0.785 0.000 1.256 68 Q HN 0.547 nan 8.270 nan 0.000 0.467 69 Y N 2.146 122.479 120.300 0.055 0.000 2.307 69 Y HA 0.408 4.970 4.550 0.020 0.000 0.324 69 Y C 0.136 176.187 175.900 0.252 0.000 1.238 69 Y CA -0.394 57.790 58.100 0.140 0.000 1.280 69 Y CB 0.781 39.270 38.460 0.050 0.000 1.248 69 Y HN 0.445 nan 8.280 nan 0.000 0.508 70 Y N -2.017 118.442 120.300 0.265 0.000 2.625 70 Y HA 0.615 5.177 4.550 0.020 0.000 0.338 70 Y C -0.568 175.404 175.900 0.119 0.000 1.123 70 Y CA -2.023 56.202 58.100 0.208 0.000 1.046 70 Y CB 0.737 39.355 38.460 0.263 0.000 1.299 70 Y HN 0.468 nan 8.280 nan 0.000 0.464 71 S N 0.645 116.400 115.700 0.093 0.000 2.592 71 S HA 0.410 4.893 4.470 0.022 0.000 0.271 71 S C 0.181 174.804 174.600 0.037 0.000 1.326 71 S CA -0.510 57.677 58.200 -0.022 0.000 1.024 71 S CB 0.303 63.529 63.200 0.044 0.000 0.921 71 S HN 0.787 nan 8.310 nan 0.000 0.527 72 L N 3.094 124.312 121.223 -0.008 0.000 2.537 72 L HA 0.262 4.615 4.340 0.022 0.000 0.224 72 L C 0.271 177.194 176.870 0.087 0.000 1.065 72 L CA -0.031 54.818 54.840 0.015 0.000 0.860 72 L CB 0.318 42.322 42.059 -0.092 0.000 1.086 72 L HN 0.626 nan 8.230 nan 0.000 0.482 73 V N -2.530 117.469 119.914 0.142 0.000 2.617 73 V HA 0.391 4.524 4.120 0.022 0.000 0.298 73 V C 0.085 176.372 176.094 0.321 0.000 1.048 73 V CA -0.823 61.598 62.300 0.202 0.000 0.964 73 V CB 1.802 33.782 31.823 0.263 0.000 1.004 73 V HN -0.041 nan 8.190 nan 0.000 0.466 74 E N 2.320 122.659 120.200 0.232 0.000 2.223 74 E HA 0.136 4.499 4.350 0.022 0.000 0.282 74 E C 0.791 177.490 176.600 0.164 0.000 1.046 74 E CA 0.366 56.883 56.400 0.195 0.000 0.857 74 E CB 1.291 31.055 29.700 0.107 0.000 1.055 74 E HN 0.992 nan 8.360 nan 0.000 0.409 75 E N 2.761 122.961 120.200 0.001 0.000 2.017 75 E HA -0.309 4.054 4.350 0.022 0.000 0.220 75 E C 1.426 177.854 176.600 -0.287 0.000 1.032 75 E CA 2.668 58.718 56.400 -0.585 0.000 0.888 75 E CB -0.119 28.823 29.700 -1.264 0.000 0.801 75 E HN 0.588 nan 8.360 nan 0.000 0.503 76 S N 0.226 115.783 115.700 -0.239 0.000 2.441 76 S HA -0.242 4.241 4.470 0.022 0.000 0.242 76 S C 1.705 176.315 174.600 0.016 0.000 1.018 76 S CA 1.713 59.847 58.200 -0.111 0.000 0.988 76 S CB -0.312 62.821 63.200 -0.112 0.000 0.778 76 S HN 0.363 nan 8.310 nan 0.000 0.498 77 D N 0.878 121.307 120.400 0.049 0.000 2.234 77 D HA 0.110 4.763 4.640 0.022 0.000 0.205 77 D C 1.608 178.022 176.300 0.190 0.000 0.962 77 D CA 0.654 54.735 54.000 0.136 0.000 0.855 77 D CB -0.102 40.764 40.800 0.110 0.000 0.951 77 D HN 0.545 nan 8.370 nan 0.000 0.500 78 I N 0.112 120.793 120.570 0.185 0.000 2.385 78 I HA -0.127 4.056 4.170 0.022 0.000 0.244 78 I C 2.074 178.357 176.117 0.276 0.000 1.089 78 I CA 0.412 61.864 61.300 0.253 0.000 1.410 78 I CB 0.126 38.344 38.000 0.363 0.000 1.117 78 I HN -0.197 nan 8.210 nan 0.000 0.429 79 K N 0.129 120.681 120.400 0.253 0.000 2.074 79 K HA -0.287 4.047 4.320 0.022 0.000 0.209 79 K C 2.159 178.855 176.600 0.161 0.000 1.048 79 K CA 2.174 58.588 56.287 0.212 0.000 0.926 79 K CB -0.567 31.969 32.500 0.060 0.000 0.713 79 K HN 0.388 nan 8.250 nan 0.000 0.444 80 Y N 2.222 122.531 120.300 0.015 0.000 2.145 80 Y HA -0.238 4.325 4.550 0.022 0.000 0.286 80 Y C 2.232 178.148 175.900 0.025 0.000 1.145 80 Y CA 1.581 59.671 58.100 -0.017 0.000 1.148 80 Y CB -0.257 38.180 38.460 -0.038 0.000 0.981 80 Y HN -0.090 nan 8.280 nan 0.000 0.507 81 K N -0.704 119.614 120.400 -0.138 0.000 2.026 81 K HA -0.155 4.179 4.320 0.022 0.000 0.208 81 K C 2.001 178.563 176.600 -0.064 0.000 1.048 81 K CA 1.966 58.120 56.287 -0.222 0.000 0.929 81 K CB -0.318 32.164 32.500 -0.030 0.000 0.713 81 K HN 0.356 nan 8.250 nan 0.000 0.439 82 T N 0.559 115.166 114.554 0.087 0.000 2.674 82 T HA -0.106 4.257 4.350 0.022 0.000 0.265 82 T C 1.956 176.722 174.700 0.111 0.000 1.039 82 T CA 1.837 64.033 62.100 0.161 0.000 1.150 82 T CB -0.245 68.814 68.868 0.319 0.000 0.864 82 T HN 0.263 nan 8.240 nan 0.000 0.427 83 S N 1.162 116.896 115.700 0.057 0.000 2.399 83 S HA -0.087 4.397 4.470 0.022 0.000 0.231 83 S C 2.076 176.767 174.600 0.153 0.000 1.022 83 S CA 0.804 59.054 58.200 0.083 0.000 0.983 83 S CB -0.168 63.050 63.200 0.030 0.000 0.803 83 S HN 0.330 nan 8.310 nan 0.000 0.480 84 K N 1.934 122.340 120.400 0.010 0.000 1.991 84 K HA -0.078 4.255 4.320 0.022 0.000 0.212 84 K C 2.003 178.633 176.600 0.050 0.000 1.049 84 K CA 1.474 57.741 56.287 -0.033 0.000 0.932 84 K CB -1.042 31.317 32.500 -0.236 0.000 0.717 84 K HN 0.288 nan 8.250 nan 0.000 0.441 85 N N 0.634 119.369 118.700 0.058 0.000 2.061 85 N HA -0.195 4.558 4.740 0.022 0.000 0.193 85 N C 1.682 177.272 175.510 0.134 0.000 1.030 85 N CA 1.398 54.499 53.050 0.084 0.000 0.856 85 N CB -0.384 38.162 38.487 0.099 0.000 1.023 85 N HN 0.155 nan 8.380 nan 0.000 0.424 86 F N 0.961 120.940 119.950 0.047 0.000 2.000 86 F HA -0.162 4.378 4.527 0.022 0.000 0.296 86 F C 2.162 178.025 175.800 0.104 0.000 1.159 86 F CA 1.745 59.787 58.000 0.069 0.000 1.183 86 F CB -0.900 38.139 39.000 0.065 0.000 0.959 86 F HN 0.080 nan 8.300 nan 0.000 0.490 87 I N 0.884 121.532 120.570 0.130 0.000 2.147 87 I HA -0.467 3.717 4.170 0.022 0.000 0.245 87 I C 2.065 178.171 176.117 -0.019 0.000 1.059 87 I CA 2.185 63.517 61.300 0.054 0.000 1.320 87 I CB -0.864 37.275 38.000 0.230 0.000 1.021 87 I HN 0.306 nan 8.210 nan 0.000 0.415 88 N N 0.608 119.317 118.700 0.016 0.000 2.137 88 N HA -0.241 4.512 4.740 0.022 0.000 0.190 88 N C 1.705 177.190 175.510 -0.042 0.000 1.017 88 N CA 1.653 54.706 53.050 0.004 0.000 0.859 88 N CB -0.273 38.225 38.487 0.018 0.000 1.002 88 N HN 0.538 nan 8.380 nan 0.000 0.428 89 K N -0.280 120.066 120.400 -0.091 0.000 2.186 89 K HA 0.062 4.395 4.320 0.022 0.000 0.202 89 K C 1.326 177.817 176.600 -0.182 0.000 1.052 89 K CA 0.912 57.136 56.287 -0.105 0.000 0.965 89 K CB 0.069 32.525 32.500 -0.074 0.000 0.746 89 K HN -0.036 nan 8.250 nan 0.000 0.457 90 V N 0.356 120.080 119.914 -0.318 0.000 2.502 90 V HA 0.012 4.146 4.120 0.022 0.000 0.234 90 V C 0.570 176.457 176.094 -0.345 0.000 1.072 90 V CA 0.317 62.382 62.300 -0.393 0.000 1.094 90 V CB -0.423 31.012 31.823 -0.647 0.000 0.761 90 V HN 0.119 nan 8.190 nan 0.000 0.489 91 Y N 1.698 121.886 120.300 -0.187 0.000 2.496 91 Y HA 0.142 4.705 4.550 0.022 0.000 0.334 91 Y C 1.587 177.452 175.900 -0.059 0.000 1.080 91 Y CA -0.022 58.025 58.100 -0.088 0.000 1.355 91 Y CB 0.482 38.908 38.460 -0.056 0.000 1.193 91 Y HN 0.002 nan 8.280 nan 0.000 0.523 92 K N 2.646 123.075 120.400 0.048 0.000 2.097 92 K HA -0.053 4.280 4.320 0.022 0.000 0.206 92 K C 1.147 177.783 176.600 0.060 0.000 1.049 92 K CA 0.974 57.281 56.287 0.033 0.000 0.933 92 K CB -0.272 32.235 32.500 0.012 0.000 0.717 92 K HN 0.825 nan 8.250 nan 0.000 0.442 93 G N 0.914 109.769 108.800 0.091 0.000 3.714 93 G HA2 0.409 4.383 3.960 0.022 0.000 0.276 93 G HA3 0.409 4.383 3.960 0.022 0.000 0.276 93 G C 0.489 175.436 174.900 0.078 0.000 1.058 93 G CA 0.155 45.298 45.100 0.073 0.000 1.700 93 G HN 0.351 nan 8.290 nan 0.000 0.605 94 G N 0.999 109.853 108.800 0.090 0.000 2.561 94 G HA2 -0.341 3.632 3.960 0.022 0.000 0.528 94 G HA3 -0.341 3.632 3.960 0.022 0.000 0.528 94 G C 0.885 175.848 174.900 0.105 0.000 1.334 94 G CA 0.362 45.526 45.100 0.107 0.000 0.911 94 G HN 0.692 nan 8.290 nan 0.000 0.538 95 F N 1.632 121.558 119.950 -0.039 0.000 2.087 95 F HA -0.202 4.338 4.527 0.023 0.000 0.299 95 F C 2.520 178.236 175.800 -0.141 0.000 1.100 95 F CA 2.648 60.589 58.000 -0.098 0.000 1.226 95 F CB -0.730 38.239 39.000 -0.052 0.000 0.983 95 F HN 0.504 nan 8.300 nan 0.000 0.479 96 N N 0.203 118.818 118.700 -0.142 0.000 2.002 96 N HA -0.272 4.481 4.740 0.022 0.000 0.199 96 N C 2.134 177.491 175.510 -0.255 0.000 1.067 96 N CA 2.021 54.934 53.050 -0.228 0.000 0.870 96 N CB -1.338 37.108 38.487 -0.069 0.000 1.073 96 N HN 0.321 nan 8.380 nan 0.000 0.432 97 S N -0.203 115.428 115.700 -0.114 0.000 2.481 97 S HA -0.139 4.344 4.470 0.022 0.000 0.253 97 S C 1.610 176.124 174.600 -0.144 0.000 0.998 97 S CA 0.796 58.972 58.200 -0.040 0.000 0.972 97 S CB -0.310 62.947 63.200 0.095 0.000 0.751 97 S HN 0.355 nan 8.310 nan 0.000 0.515 98 L N -0.114 120.808 121.223 -0.502 0.000 2.185 98 L HA 0.080 4.434 4.340 0.022 0.000 0.198 98 L C 2.231 178.764 176.870 -0.562 0.000 1.079 98 L CA 0.872 55.157 54.840 -0.925 0.000 0.780 98 L CB -0.478 40.913 42.059 -1.112 0.000 0.955 98 L HN 0.177 nan 8.230 nan 0.000 0.462 99 V N 0.707 120.230 119.914 -0.653 0.000 2.317 99 V HA -0.350 3.783 4.120 0.022 0.000 0.251 99 V C 2.520 178.510 176.094 -0.174 0.000 1.065 99 V CA 2.086 64.102 62.300 -0.473 0.000 1.049 99 V CB -0.585 30.917 31.823 -0.534 0.000 0.651 99 V HN 0.438 nan 8.190 nan 0.000 0.450 100 L N 0.393 121.521 121.223 -0.158 0.000 2.127 100 L HA -0.192 4.162 4.340 0.022 0.000 0.211 100 L C 2.196 179.095 176.870 0.048 0.000 1.089 100 L CA 2.068 56.883 54.840 -0.042 0.000 0.757 100 L CB -0.796 41.242 42.059 -0.034 0.000 0.899 100 L HN 0.399 nan 8.230 nan 0.000 0.434 101 N N -1.303 117.456 118.700 0.098 0.000 2.331 101 N HA -0.158 4.596 4.740 0.022 0.000 0.180 101 N C 1.935 177.626 175.510 0.302 0.000 1.019 101 N CA 0.807 53.997 53.050 0.234 0.000 0.881 101 N CB -0.055 38.685 38.487 0.422 0.000 0.972 101 N HN 0.415 nan 8.380 nan 0.000 0.435 102 F N 0.514 120.445 119.950 -0.031 0.000 2.293 102 F HA -0.083 4.457 4.527 0.022 0.000 0.297 102 F C 2.193 177.981 175.800 -0.020 0.000 1.089 102 F CA 0.335 58.322 58.000 -0.022 0.000 1.377 102 F CB 0.289 39.260 39.000 -0.050 0.000 1.051 102 F HN -0.095 nan 8.300 nan 0.000 0.511 103 V N -0.844 119.153 119.914 0.139 0.000 2.591 103 V HA -0.217 3.916 4.120 0.022 0.000 0.249 103 V C 1.852 177.966 176.094 0.033 0.000 1.053 103 V CA 1.590 63.927 62.300 0.061 0.000 1.068 103 V CB -0.544 31.301 31.823 0.037 0.000 0.689 103 V HN 0.163 nan 8.190 nan 0.000 0.462 104 E N 0.304 120.529 120.200 0.041 0.000 2.347 104 E HA -0.095 4.268 4.350 0.022 0.000 0.196 104 E C 1.546 178.151 176.600 0.008 0.000 1.008 104 E CA 0.671 57.086 56.400 0.026 0.000 0.852 104 E CB 0.158 29.881 29.700 0.039 0.000 0.783 104 E HN 0.344 nan 8.360 nan 0.000 0.505 105 K N 0.473 120.868 120.400 -0.009 0.000 2.455 105 K HA 0.114 4.448 4.320 0.022 0.000 0.206 105 K C -0.678 175.883 176.600 -0.064 0.000 1.027 105 K CA -0.064 56.196 56.287 -0.046 0.000 1.113 105 K CB 0.515 32.965 32.500 -0.084 0.000 0.850 105 K HN 0.114 nan 8.250 nan 0.000 0.503 106 E N 1.553 121.732 120.200 -0.035 0.000 2.160 106 E HA -0.221 4.142 4.350 0.022 0.000 0.180 106 E C -0.058 176.510 176.600 -0.055 0.000 1.452 106 E CA 0.440 56.822 56.400 -0.030 0.000 0.683 106 E CB -0.609 29.077 29.700 -0.024 0.000 1.072 106 E HN 0.188 nan 8.360 nan 0.000 0.332 107 D N 0.646 121.000 120.400 -0.077 0.000 2.388 107 D HA 0.138 4.791 4.640 0.022 0.000 0.221 107 D C -0.437 175.848 176.300 -0.024 0.000 1.133 107 D CA 0.184 54.114 54.000 -0.116 0.000 0.831 107 D CB 0.339 40.936 40.800 -0.337 0.000 0.962 107 D HN 0.280 nan 8.370 nan 0.000 0.502 108 L N 0.977 122.206 121.223 0.009 0.000 2.381 108 L HA 0.364 4.717 4.340 0.022 0.000 0.274 108 L C 0.066 176.946 176.870 0.017 0.000 0.988 108 L CA -0.895 53.965 54.840 0.033 0.000 0.824 108 L CB 2.056 44.152 42.059 0.062 0.000 1.263 108 L HN -0.130 nan 8.230 nan 0.000 0.410 109 S N 0.577 116.286 115.700 0.015 0.000 2.585 109 S HA 0.185 4.669 4.470 0.022 0.000 0.277 109 S C 0.567 175.174 174.600 0.011 0.000 1.241 109 S CA -0.642 57.564 58.200 0.009 0.000 1.041 109 S CB 2.124 65.328 63.200 0.006 0.000 0.987 109 S HN 0.665 nan 8.310 nan 0.000 0.512 110 Q N 0.901 120.706 119.800 0.008 0.000 2.248 110 Q HA -0.163 4.191 4.340 0.022 0.000 0.208 110 Q C 1.004 177.008 176.000 0.008 0.000 0.984 110 Q CA 1.913 57.720 55.803 0.008 0.000 0.875 110 Q CB -0.469 28.272 28.738 0.005 0.000 0.910 110 Q HN 0.837 nan 8.270 nan 0.000 0.433 111 D N -0.323 120.082 120.400 0.008 0.000 2.144 111 D HA -0.141 4.513 4.640 0.022 0.000 0.199 111 D C 1.372 177.679 176.300 0.011 0.000 0.984 111 D CA 1.144 55.149 54.000 0.008 0.000 0.834 111 D CB 0.113 40.917 40.800 0.007 0.000 0.955 111 D HN 0.469 nan 8.370 nan 0.000 0.465 112 E N -0.262 119.947 120.200 0.014 0.000 2.060 112 E HA 0.031 4.394 4.350 0.022 0.000 0.189 112 E C 2.294 178.906 176.600 0.020 0.000 0.974 112 E CA 0.114 56.526 56.400 0.020 0.000 0.808 112 E CB 0.108 29.824 29.700 0.028 0.000 0.768 112 E HN 0.216 nan 8.360 nan 0.000 0.453 113 I N 1.391 121.973 120.570 0.019 0.000 2.423 113 I HA -0.273 3.911 4.170 0.022 0.000 0.254 113 I C 2.446 178.570 176.117 0.012 0.000 1.151 113 I CA 0.977 62.287 61.300 0.017 0.000 1.421 113 I CB -0.072 37.937 38.000 0.014 0.000 1.079 113 I HN 0.155 nan 8.210 nan 0.000 0.431 114 E N 1.516 121.723 120.200 0.010 0.000 2.007 114 E HA -0.304 4.059 4.350 0.022 0.000 0.194 114 E C 2.032 178.637 176.600 0.008 0.000 0.999 114 E CA 1.824 58.229 56.400 0.008 0.000 0.811 114 E CB -0.250 29.454 29.700 0.006 0.000 0.762 114 E HN 0.329 nan 8.360 nan 0.000 0.450 115 E N 0.005 120.211 120.200 0.009 0.000 2.164 115 E HA -0.270 4.094 4.350 0.022 0.000 0.206 115 E C 2.129 178.734 176.600 0.009 0.000 1.032 115 E CA 1.583 57.988 56.400 0.008 0.000 0.832 115 E CB -0.236 29.470 29.700 0.010 0.000 0.742 115 E HN 0.343 nan 8.360 nan 0.000 0.460 116 L N -0.003 121.228 121.223 0.012 0.000 1.971 116 L HA -0.282 4.072 4.340 0.022 0.000 0.215 116 L C 2.790 179.666 176.870 0.011 0.000 1.072 116 L CA 1.863 56.712 54.840 0.014 0.000 0.758 116 L CB -0.788 41.281 42.059 0.015 0.000 0.889 116 L HN 0.241 nan 8.230 nan 0.000 0.433 117 R N 0.132 120.636 120.500 0.008 0.000 2.122 117 R HA -0.190 4.163 4.340 0.022 0.000 0.236 117 R C 1.808 178.111 176.300 0.004 0.000 1.129 117 R CA 1.722 57.826 56.100 0.006 0.000 0.925 117 R CB -0.558 29.744 30.300 0.004 0.000 0.850 117 R HN 0.485 nan 8.270 nan 0.000 0.431 118 N N 0.572 119.273 118.700 0.003 0.000 2.635 118 N HA -0.105 4.649 4.740 0.022 0.000 0.191 118 N C 1.088 176.597 175.510 -0.001 0.000 1.155 118 N CA 0.707 53.757 53.050 0.000 0.000 0.927 118 N CB 0.156 38.643 38.487 0.000 0.000 0.976 118 N HN 0.247 nan 8.380 nan 0.000 0.448 119 I N -0.067 120.503 120.570 0.001 0.000 3.708 119 I HA 0.059 4.242 4.170 0.022 0.000 0.302 119 I C 1.658 177.774 176.117 -0.002 0.000 1.255 119 I CA 0.424 61.722 61.300 -0.002 0.000 1.362 119 I CB -0.110 37.892 38.000 0.004 0.000 1.100 119 I HN 0.053 nan 8.210 nan 0.000 0.434 120 L N 0.511 121.736 121.223 0.004 0.000 2.592 120 L HA 0.120 4.473 4.340 0.022 0.000 0.227 120 L C 0.048 176.918 176.870 -0.000 0.000 1.127 120 L CA 0.347 55.191 54.840 0.006 0.000 0.884 120 L CB -0.304 41.762 42.059 0.012 0.000 1.065 120 L HN 0.256 nan 8.230 nan 0.000 0.457 121 N N 0.000 118.698 118.700 -0.003 0.000 1.763 121 N HA 0.000 4.753 4.740 0.022 0.000 0.220 121 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 121 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667