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 3f79_1_F DATA FIRST_RESID 147 DATA SEQUENCE ASLNLLQEDQ NAGRQVQXNX LPVTPWSIEG LEFSHRIIPS LYLSGDFVDY DATA SEQUENCE FRVDERRVAF YLADVSGHGA SSAFVTVLLK FXTTRLLYES RRNGXXPEFK DATA SEQUENCE PSEVLAHINR GLINTKLGKH VTXLGGVIDL EKNSLTYSIG GHLPLPVLFV DATA SEQUENCE EGQAGYLEGR XXPVGLFDDA TYDDRVXELP PSFSLSLFSD GILDVLPGAT DATA SEQUENCE LKEKEASLPE QVAAAGGTLD GLRQVFXXXX XXXXPDDIAL LVLSRNL 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.587 177.584 0.005 0.000 1.274 147 A CA 0.000 52.041 52.037 0.007 0.000 0.836 147 A CB 0.000 19.006 19.000 0.009 0.000 0.831 148 S N -0.455 115.248 115.700 0.005 0.000 2.743 148 S HA 0.124 4.594 4.470 -0.000 0.000 0.230 148 S C 1.241 175.843 174.600 0.002 0.000 0.950 148 S CA 0.620 58.821 58.200 0.002 0.000 0.976 148 S CB -0.990 62.211 63.200 0.001 0.000 0.779 148 S HN 1.182 nan 8.310 nan 0.000 0.487 149 L N 1.912 123.139 121.223 0.007 0.000 2.072 149 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 149 L C 2.088 178.959 176.870 0.000 0.000 1.079 149 L CA 1.677 56.523 54.840 0.010 0.000 0.752 149 L CB -0.942 41.129 42.059 0.021 0.000 0.906 149 L HN 0.339 nan 8.230 nan 0.000 0.436 150 N N -0.079 118.621 118.700 -0.001 0.000 2.137 150 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 150 N C 1.873 177.368 175.510 -0.025 0.000 1.017 150 N CA 1.717 54.761 53.050 -0.010 0.000 0.859 150 N CB -0.164 38.320 38.487 -0.005 0.000 1.002 150 N HN 0.364 nan 8.380 nan 0.000 0.428 151 L N 1.122 122.333 121.223 -0.020 0.000 2.093 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 151 L C 2.266 179.114 176.870 -0.037 0.000 1.085 151 L CA 0.930 55.754 54.840 -0.026 0.000 0.755 151 L CB -0.474 41.575 42.059 -0.017 0.000 0.904 151 L HN 0.162 nan 8.230 nan 0.000 0.435 152 L N -1.209 119.996 121.223 -0.029 0.000 2.141 152 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 152 L C 2.509 179.333 176.870 -0.077 0.000 1.094 152 L CA 1.125 55.945 54.840 -0.034 0.000 0.763 152 L CB -0.315 41.739 42.059 -0.008 0.000 0.908 152 L HN 0.409 nan 8.230 nan 0.000 0.437 153 Q N -0.464 119.280 119.800 -0.093 0.000 2.172 153 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 153 Q C 1.936 177.796 176.000 -0.233 0.000 0.964 153 Q CA 1.162 56.848 55.803 -0.195 0.000 0.855 153 Q CB -0.026 28.639 28.738 -0.122 0.000 0.918 153 Q HN 0.576 nan 8.270 nan 0.000 0.444 154 E N 0.914 121.033 120.200 -0.135 0.000 2.106 154 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 154 E C 1.451 177.980 176.600 -0.119 0.000 0.984 154 E CA 0.948 57.280 56.400 -0.114 0.000 0.806 154 E CB 0.030 29.689 29.700 -0.069 0.000 0.750 154 E HN 0.239 nan 8.360 nan 0.000 0.458 155 D N 0.070 120.407 120.400 -0.105 0.000 2.234 155 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 155 D C 1.903 178.136 176.300 -0.112 0.000 0.962 155 D CA 0.650 54.600 54.000 -0.085 0.000 0.855 155 D CB 0.241 41.010 40.800 -0.052 0.000 0.951 155 D HN 0.050 nan 8.370 nan 0.000 0.500 156 Q N 0.106 119.801 119.800 -0.174 0.000 2.187 156 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 156 Q C 1.560 177.402 176.000 -0.263 0.000 0.957 156 Q CA 0.551 56.227 55.803 -0.211 0.000 0.857 156 Q CB -0.204 28.365 28.738 -0.283 0.000 0.929 156 Q HN 0.281 nan 8.270 nan 0.000 0.453 157 N N 0.712 119.212 118.700 -0.334 0.000 2.512 157 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 157 N C 1.398 176.843 175.510 -0.109 0.000 1.073 157 N CA 0.839 53.754 53.050 -0.225 0.000 0.911 157 N CB 0.065 38.423 38.487 -0.214 0.000 0.964 157 N HN 0.195 nan 8.380 nan 0.000 0.447 158 A N 0.397 123.153 122.820 -0.107 0.000 1.897 158 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 158 A C 2.289 179.829 177.584 -0.073 0.000 1.181 158 A CA 1.504 53.496 52.037 -0.075 0.000 0.620 158 A CB -0.949 18.009 19.000 -0.070 0.000 0.821 158 A HN 0.294 nan 8.150 nan 0.000 0.443 159 G N -0.664 108.083 108.800 -0.088 0.000 2.471 159 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 159 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 159 G C 1.650 176.509 174.900 -0.069 0.000 1.125 159 G CA 0.917 45.954 45.100 -0.104 0.000 0.775 159 G HN 0.568 nan 8.290 nan 0.000 0.548 160 R N -0.280 120.201 120.500 -0.031 0.000 2.062 160 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 160 R C 2.262 178.570 176.300 0.013 0.000 1.125 160 R CA 0.958 57.070 56.100 0.020 0.000 0.966 160 R CB -0.202 30.145 30.300 0.078 0.000 0.861 160 R HN 0.174 nan 8.270 nan 0.000 0.433 161 Q N 0.441 120.240 119.800 -0.001 0.000 2.437 161 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 161 Q C 1.928 177.923 176.000 -0.009 0.000 0.972 161 Q CA 0.783 56.587 55.803 0.001 0.000 0.903 161 Q CB -0.030 28.704 28.738 -0.007 0.000 0.967 161 Q HN 0.273 nan 8.270 nan 0.000 0.486 162 V N -0.167 119.730 119.914 -0.028 0.000 2.878 162 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 162 V C 0.988 177.058 176.094 -0.041 0.000 1.075 162 V CA 0.727 63.002 62.300 -0.042 0.000 1.096 162 V CB 0.293 32.075 31.823 -0.070 0.000 0.724 162 V HN 0.285 nan 8.190 nan 0.000 0.467 168 P HA 0.437 nan 4.420 nan 0.000 0.274 168 P C -0.629 176.622 177.300 -0.081 0.000 1.264 168 P CA -0.462 62.465 63.100 -0.288 0.000 0.795 168 P CB 0.418 31.692 31.700 -0.709 0.000 1.064 169 V N -2.885 116.977 119.914 -0.086 0.000 2.863 169 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 169 V C -0.131 176.029 176.094 0.110 0.000 1.061 169 V CA -0.371 61.938 62.300 0.014 0.000 1.024 169 V CB 1.054 32.900 31.823 0.037 0.000 1.049 169 V HN 0.768 nan 8.190 nan 0.000 0.471 170 T N 0.749 115.329 114.554 0.044 0.000 2.912 170 T HA 0.767 5.117 4.350 -0.000 0.000 0.299 170 T C -2.874 171.848 174.700 0.036 0.000 1.052 170 T CA -1.212 60.920 62.100 0.053 0.000 0.996 170 T CB 1.262 70.050 68.868 -0.134 0.000 1.070 170 T HN 0.794 nan 8.240 nan 0.000 0.465 171 P HA 0.462 nan 4.420 nan 0.000 0.279 171 P C -1.768 175.649 177.300 0.195 0.000 1.239 171 P CA -0.316 62.834 63.100 0.083 0.000 0.789 171 P CB 0.486 32.190 31.700 0.006 0.000 0.933 172 W N 2.556 123.882 121.300 0.043 0.000 2.362 172 W HA 0.626 5.286 4.660 -0.000 0.000 0.316 172 W C -0.696 175.864 176.519 0.068 0.000 1.024 172 W CA -0.137 57.259 57.345 0.085 0.000 1.270 172 W CB 0.695 30.273 29.460 0.197 0.000 1.273 172 W HN 0.502 nan 8.180 nan 0.000 0.424 173 S N 5.538 121.001 115.700 -0.396 0.000 2.472 173 S HA 0.810 5.280 4.470 -0.000 0.000 0.303 173 S C -0.981 173.238 174.600 -0.636 0.000 1.099 173 S CA -0.701 57.241 58.200 -0.430 0.000 1.077 173 S CB 0.598 63.642 63.200 -0.259 0.000 1.031 173 S HN 0.630 nan 8.310 nan 0.000 0.487 174 I N -1.455 118.805 120.570 -0.518 0.000 2.644 174 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 174 I C -0.114 175.877 176.117 -0.210 0.000 1.180 174 I CA -0.615 60.438 61.300 -0.412 0.000 1.040 174 I CB 1.441 39.120 38.000 -0.535 0.000 1.255 174 I HN 0.779 nan 8.210 nan 0.000 0.422 175 E N 3.709 123.821 120.200 -0.147 0.000 2.539 175 E HA -0.212 4.137 4.350 -0.000 0.000 0.253 175 E C 1.180 177.723 176.600 -0.094 0.000 1.145 175 E CA 0.997 57.346 56.400 -0.086 0.000 0.738 175 E CB -1.513 28.163 29.700 -0.040 0.000 1.308 175 E HN 1.629 nan 8.360 nan 0.000 0.409 176 G N -0.765 107.955 108.800 -0.135 0.000 2.195 176 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 176 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 176 G C 0.216 174.985 174.900 -0.218 0.000 0.984 176 G CA 0.240 45.251 45.100 -0.149 0.000 0.633 176 G HN 0.253 nan 8.290 nan 0.000 0.525 177 L N 1.418 122.498 121.223 -0.238 0.000 2.260 177 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 177 L C 0.460 177.065 176.870 -0.443 0.000 1.057 177 L CA -0.450 54.167 54.840 -0.371 0.000 0.811 177 L CB 1.508 43.388 42.059 -0.297 0.000 1.184 177 L HN 0.307 nan 8.230 nan 0.000 0.429 178 E N 4.038 123.928 120.200 -0.517 0.000 2.115 178 E HA 0.305 4.654 4.350 -0.000 0.000 0.282 178 E C -1.430 174.836 176.600 -0.556 0.000 0.987 178 E CA -0.650 55.504 56.400 -0.411 0.000 0.797 178 E CB 0.803 30.319 29.700 -0.305 0.000 1.086 178 E HN 0.294 nan 8.360 nan 0.000 0.397 179 F N 2.780 122.554 119.950 -0.293 0.000 2.404 179 F HA 0.304 4.830 4.527 -0.000 0.000 0.354 179 F C 0.439 176.099 175.800 -0.234 0.000 1.122 179 F CA -0.334 57.396 58.000 -0.450 0.000 1.080 179 F CB 1.990 40.408 39.000 -0.970 0.000 1.131 179 F HN 0.229 nan 8.300 nan 0.000 0.471 180 S N 4.204 119.886 115.700 -0.030 0.000 2.614 180 S HA 0.397 4.867 4.470 -0.000 0.000 0.275 180 S C -1.230 173.415 174.600 0.074 0.000 1.161 180 S CA -0.650 57.563 58.200 0.022 0.000 0.969 180 S CB 0.435 63.603 63.200 -0.053 0.000 1.059 180 S HN 0.810 nan 8.310 nan 0.000 0.482 181 H N 2.046 121.189 119.070 0.122 0.000 2.771 181 H HA 0.798 5.354 4.556 -0.000 0.000 0.367 181 H C -0.799 174.554 175.328 0.041 0.000 1.172 181 H CA -1.155 54.935 56.048 0.070 0.000 1.186 181 H CB 1.569 31.382 29.762 0.086 0.000 1.790 181 H HN 0.515 nan 8.280 nan 0.000 0.556 182 R N 2.406 123.057 120.500 0.251 0.000 2.921 182 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 182 R C -1.844 174.564 176.300 0.180 0.000 1.696 182 R CA -0.262 55.945 56.100 0.179 0.000 1.161 182 R CB -0.263 30.098 30.300 0.101 0.000 1.337 182 R HN 0.682 nan 8.270 nan 0.000 0.496 183 I N 5.540 126.232 120.570 0.204 0.000 2.315 183 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 183 I C 0.112 176.288 176.117 0.098 0.000 1.006 183 I CA -0.602 60.772 61.300 0.123 0.000 1.265 183 I CB 1.334 39.386 38.000 0.088 0.000 1.387 183 I HN 0.487 nan 8.210 nan 0.000 0.475 184 I N 8.423 129.038 120.570 0.075 0.000 2.412 184 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 184 I C -2.278 173.850 176.117 0.020 0.000 1.063 184 I CA -1.871 59.458 61.300 0.048 0.000 1.193 184 I CB 0.605 38.633 38.000 0.045 0.000 1.370 184 I HN 0.241 nan 8.210 nan 0.000 0.479 185 P HA 0.061 nan 4.420 nan 0.000 0.269 185 P C 0.681 177.941 177.300 -0.066 0.000 1.209 185 P CA -0.003 63.093 63.100 -0.007 0.000 0.776 185 P CB 0.913 32.622 31.700 0.016 0.000 0.876 186 S N 2.120 117.762 115.700 -0.096 0.000 2.412 186 S HA 0.080 4.550 4.470 -0.000 0.000 0.223 186 S C 0.826 175.322 174.600 -0.173 0.000 1.048 186 S CA 0.567 58.680 58.200 -0.146 0.000 0.954 186 S CB -0.165 62.895 63.200 -0.234 0.000 0.840 186 S HN 0.245 nan 8.310 nan 0.000 0.503 187 L N 2.010 123.167 121.223 -0.111 0.000 2.784 187 L HA 0.452 4.792 4.340 -0.000 0.000 0.241 187 L C -0.524 176.328 176.870 -0.029 0.000 1.352 187 L CA -0.321 54.432 54.840 -0.145 0.000 0.911 187 L CB -1.099 40.993 42.059 0.056 0.000 1.227 187 L HN 0.342 nan 8.230 nan 0.000 0.501 188 Y N -1.362 118.954 120.300 0.026 0.000 2.736 188 Y HA -0.401 4.149 4.550 -0.000 0.000 0.479 188 Y C 0.954 176.860 175.900 0.011 0.000 1.110 188 Y CA 1.001 59.110 58.100 0.016 0.000 2.900 188 Y CB -1.297 37.169 38.460 0.009 0.000 1.048 188 Y HN 0.201 nan 8.280 nan 0.000 0.588 189 L N 2.549 123.885 121.223 0.188 0.000 2.313 189 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 189 L C 0.446 177.363 176.870 0.079 0.000 1.092 189 L CA 0.168 55.057 54.840 0.083 0.000 0.831 189 L CB 0.922 42.999 42.059 0.030 0.000 1.159 189 L HN 0.426 nan 8.230 nan 0.000 0.442 190 S N 1.158 116.895 115.700 0.062 0.000 2.578 190 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 190 S C 0.712 175.358 174.600 0.077 0.000 1.091 190 S CA -0.260 57.987 58.200 0.078 0.000 1.032 190 S CB 1.892 65.136 63.200 0.073 0.000 1.064 190 S HN 0.679 nan 8.310 nan 0.000 0.508 191 G N 0.210 109.071 108.800 0.101 0.000 2.939 191 G HA2 0.180 4.139 3.960 -0.000 0.000 0.210 191 G HA3 0.180 4.139 3.960 -0.000 0.000 0.210 191 G C -0.489 174.479 174.900 0.115 0.000 1.160 191 G CA -0.217 44.938 45.100 0.093 0.000 0.770 191 G HN 0.697 nan 8.290 nan 0.000 0.543 192 D N 0.145 120.619 120.400 0.123 0.000 2.295 192 D HA 0.464 5.103 4.640 -0.000 0.000 0.248 192 D C -1.223 175.199 176.300 0.202 0.000 1.154 192 D CA -0.176 53.906 54.000 0.137 0.000 0.857 192 D CB 1.586 42.445 40.800 0.098 0.000 1.117 192 D HN 0.019 nan 8.370 nan 0.000 0.468 193 F N 2.567 122.519 119.950 0.005 0.000 2.561 193 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 193 F C -1.331 174.394 175.800 -0.125 0.000 1.126 193 F CA -1.104 56.863 58.000 -0.054 0.000 0.918 193 F CB 1.567 40.566 39.000 -0.002 0.000 1.199 193 F HN 0.097 nan 8.300 nan 0.000 0.444 194 V N 5.532 124.888 119.914 -0.930 0.000 2.604 194 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 194 V C -1.831 173.493 176.094 -1.283 0.000 1.043 194 V CA -0.076 61.686 62.300 -0.897 0.000 0.888 194 V CB 1.764 33.267 31.823 -0.533 0.000 0.995 194 V HN 0.823 nan 8.190 nan 0.000 0.429 195 D N 4.237 123.944 120.400 -1.156 0.000 2.859 195 D HA 0.552 5.192 4.640 -0.000 0.000 0.223 195 D C -1.718 174.209 176.300 -0.621 0.000 1.218 195 D CA -0.082 53.353 54.000 -0.942 0.000 0.850 195 D CB 1.990 42.418 40.800 -0.619 0.000 1.656 195 D HN 0.615 nan 8.370 nan 0.000 0.484 196 Y N 0.842 120.917 120.300 -0.375 0.000 2.396 196 Y HA 0.695 5.245 4.550 -0.000 0.000 0.332 196 Y C -1.319 174.320 175.900 -0.435 0.000 1.034 196 Y CA -1.436 56.365 58.100 -0.499 0.000 1.057 196 Y CB 0.807 38.872 38.460 -0.658 0.000 1.220 196 Y HN 0.174 nan 8.280 nan 0.000 0.440 197 F N 0.398 120.290 119.950 -0.096 0.000 2.599 197 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 197 F C -0.410 175.407 175.800 0.030 0.000 1.076 197 F CA -1.937 55.993 58.000 -0.118 0.000 0.937 197 F CB 1.586 40.517 39.000 -0.115 0.000 1.282 197 F HN 0.614 nan 8.300 nan 0.000 0.460 198 R N 0.670 121.346 120.500 0.293 0.000 2.582 198 R HA 0.795 5.135 4.340 -0.000 0.000 0.271 198 R C -1.589 174.847 176.300 0.226 0.000 1.078 198 R CA -0.805 55.460 56.100 0.276 0.000 1.127 198 R CB 1.262 31.761 30.300 0.330 0.000 1.038 198 R HN 0.580 nan 8.270 nan 0.000 0.500 199 V N 2.264 122.268 119.914 0.150 0.000 2.509 199 V HA 0.133 4.253 4.120 -0.000 0.000 0.289 199 V C -0.341 175.782 176.094 0.048 0.000 1.026 199 V CA -0.215 62.137 62.300 0.086 0.000 0.872 199 V CB 0.947 32.795 31.823 0.043 0.000 1.017 199 V HN 1.078 nan 8.190 nan 0.000 0.436 200 D N 3.210 123.636 120.400 0.043 0.000 2.946 200 D HA -0.250 4.390 4.640 -0.000 0.000 0.202 200 D C 0.871 177.201 176.300 0.050 0.000 1.068 200 D CA 1.881 55.903 54.000 0.036 0.000 1.011 200 D CB -0.734 40.077 40.800 0.019 0.000 1.105 200 D HN 1.006 nan 8.370 nan 0.000 0.425 201 E N -3.165 117.076 120.200 0.068 0.000 3.799 201 E HA -0.359 3.991 4.350 -0.000 0.000 0.320 201 E C 1.131 177.767 176.600 0.060 0.000 0.760 201 E CA 1.462 57.903 56.400 0.068 0.000 1.153 201 E CB -0.941 28.792 29.700 0.054 0.000 1.589 201 E HN 0.454 nan 8.360 nan 0.000 0.448 202 R N 1.027 121.563 120.500 0.059 0.000 2.310 202 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 202 R C -0.101 176.240 176.300 0.069 0.000 0.891 202 R CA 0.742 56.876 56.100 0.058 0.000 1.060 202 R CB 0.718 31.048 30.300 0.051 0.000 1.188 202 R HN 0.028 nan 8.270 nan 0.000 0.607 203 R N 0.067 120.608 120.500 0.067 0.000 2.534 203 R HA 0.536 4.876 4.340 -0.000 0.000 0.301 203 R C -1.386 174.970 176.300 0.094 0.000 0.961 203 R CA -0.868 55.275 56.100 0.073 0.000 0.871 203 R CB 2.811 33.130 30.300 0.033 0.000 1.170 203 R HN -0.139 nan 8.270 nan 0.000 0.446 204 V N 2.089 122.086 119.914 0.138 0.000 2.448 204 V HA 0.664 4.783 4.120 -0.000 0.000 0.295 204 V C -0.228 175.962 176.094 0.160 0.000 1.025 204 V CA -0.748 61.652 62.300 0.167 0.000 0.859 204 V CB 1.661 33.654 31.823 0.284 0.000 0.988 204 V HN 0.942 nan 8.190 nan 0.000 0.431 205 A N 5.343 128.135 122.820 -0.047 0.000 2.325 205 A HA 1.059 5.378 4.320 -0.000 0.000 0.333 205 A C -0.924 176.562 177.584 -0.163 0.000 1.155 205 A CA -0.447 51.479 52.037 -0.184 0.000 0.814 205 A CB 1.156 19.918 19.000 -0.396 0.000 1.206 205 A HN 1.222 nan 8.150 nan 0.000 0.482 206 F N -0.788 119.085 119.950 -0.128 0.000 2.703 206 F HA 0.744 5.271 4.527 -0.000 0.000 0.308 206 F C -1.194 174.681 175.800 0.126 0.000 1.126 206 F CA -1.282 56.685 58.000 -0.056 0.000 0.959 206 F CB 0.803 39.862 39.000 0.099 0.000 1.297 206 F HN 0.912 nan 8.300 nan 0.000 0.441 207 Y N 1.431 121.793 120.300 0.102 0.000 2.624 207 Y HA 0.797 5.346 4.550 -0.000 0.000 0.334 207 Y C -2.591 173.356 175.900 0.079 0.000 1.155 207 Y CA -1.693 56.430 58.100 0.039 0.000 1.046 207 Y CB 1.657 40.099 38.460 -0.030 0.000 1.316 207 Y HN 0.928 nan 8.280 nan 0.000 0.457 208 L N 3.177 124.544 121.223 0.239 0.000 2.372 208 L HA 0.943 5.283 4.340 -0.000 0.000 0.273 208 L C -1.014 175.995 176.870 0.231 0.000 0.989 208 L CA -0.708 54.209 54.840 0.128 0.000 0.841 208 L CB 1.054 43.167 42.059 0.090 0.000 1.225 208 L HN 0.997 nan 8.230 nan 0.000 0.414 209 A N 3.171 126.155 122.820 0.274 0.000 2.340 209 A HA 0.737 5.057 4.320 -0.000 0.000 0.331 209 A C -1.268 176.416 177.584 0.166 0.000 1.140 209 A CA -0.478 51.709 52.037 0.251 0.000 0.801 209 A CB 1.081 20.290 19.000 0.348 0.000 1.234 209 A HN 0.643 nan 8.150 nan 0.000 0.469 210 D N 1.628 122.091 120.400 0.105 0.000 2.476 210 D HA 0.443 5.082 4.640 -0.000 0.000 0.251 210 D C -0.665 175.649 176.300 0.023 0.000 1.291 210 D CA -0.158 53.886 54.000 0.074 0.000 0.939 210 D CB 1.402 42.237 40.800 0.059 0.000 1.221 210 D HN 0.259 nan 8.370 nan 0.000 0.567 211 V N 2.362 122.294 119.914 0.029 0.000 3.003 211 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 211 V C 0.883 176.928 176.094 -0.081 0.000 1.078 211 V CA -0.763 61.517 62.300 -0.034 0.000 1.083 211 V CB 1.208 33.035 31.823 0.007 0.000 1.039 211 V HN 0.745 nan 8.190 nan 0.000 0.481 212 S N 2.626 118.193 115.700 -0.221 0.000 2.546 212 S HA 0.423 4.892 4.470 -0.000 0.000 0.290 212 S C 0.727 175.289 174.600 -0.062 0.000 1.262 212 S CA 0.062 58.128 58.200 -0.223 0.000 1.083 212 S CB -0.307 62.652 63.200 -0.403 0.000 0.859 212 S HN 2.172 nan 8.310 nan 0.000 0.495 213 G N 2.803 111.604 108.800 0.002 0.000 2.562 213 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.250 213 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.250 213 G C -0.286 174.672 174.900 0.097 0.000 1.269 213 G CA 0.002 45.110 45.100 0.013 0.000 0.919 213 G HN 1.921 nan 8.290 nan 0.000 0.574 214 H N -1.514 117.572 119.070 0.028 0.000 2.928 214 H HA 0.696 5.252 4.556 -0.000 0.000 0.285 214 H C 0.625 175.979 175.328 0.043 0.000 1.438 214 H CA 0.164 56.232 56.048 0.033 0.000 1.176 214 H CB 1.153 30.933 29.762 0.030 0.000 1.864 214 H HN 2.697 nan 8.280 nan 0.000 0.567 215 G N -0.639 108.280 108.800 0.199 0.000 2.587 215 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.212 215 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.212 215 G C 0.811 175.768 174.900 0.095 0.000 1.327 215 G CA 1.074 46.252 45.100 0.131 0.000 0.898 215 G HN 1.227 nan 8.290 nan 0.000 0.551 216 A N -0.500 122.380 122.820 0.100 0.000 1.877 216 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 216 A C 2.932 180.685 177.584 0.281 0.000 1.186 216 A CA 3.624 55.728 52.037 0.112 0.000 0.620 216 A CB -1.218 17.883 19.000 0.167 0.000 0.822 216 A HN 2.417 nan 8.150 nan 0.000 0.443 217 S N 0.744 116.587 115.700 0.238 0.000 2.380 217 S HA -0.250 4.219 4.470 -0.000 0.000 0.229 217 S C 1.954 176.686 174.600 0.219 0.000 1.043 217 S CA 2.216 60.542 58.200 0.210 0.000 1.038 217 S CB -0.989 62.250 63.200 0.066 0.000 0.872 217 S HN 1.032 nan 8.310 nan 0.000 0.456 218 S N 1.351 117.135 115.700 0.140 0.000 2.503 218 S HA 0.523 4.993 4.470 -0.000 0.000 0.217 218 S C 1.867 176.519 174.600 0.086 0.000 0.999 218 S CA 0.225 58.483 58.200 0.098 0.000 0.914 218 S CB -0.316 62.919 63.200 0.060 0.000 0.782 218 S HN 0.736 nan 8.310 nan 0.000 0.520 219 A N 0.847 123.698 122.820 0.053 0.000 2.119 219 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 219 A C 1.578 179.059 177.584 -0.172 0.000 1.153 219 A CA 0.624 52.606 52.037 -0.091 0.000 0.692 219 A CB -0.920 17.974 19.000 -0.176 0.000 0.799 219 A HN 0.524 nan 8.150 nan 0.000 0.458 220 F N -0.527 119.397 119.950 -0.044 0.000 2.259 220 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 220 F C 2.247 178.013 175.800 -0.056 0.000 1.088 220 F CA 1.209 59.176 58.000 -0.055 0.000 1.358 220 F CB -0.205 38.769 39.000 -0.044 0.000 1.040 220 F HN 0.042 nan 8.300 nan 0.000 0.505 221 V N -0.290 119.704 119.914 0.133 0.000 2.453 221 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 221 V C 2.528 178.640 176.094 0.029 0.000 1.048 221 V CA 2.145 64.491 62.300 0.076 0.000 1.049 221 V CB -1.488 30.375 31.823 0.066 0.000 0.672 221 V HN 0.514 nan 8.190 nan 0.000 0.457 222 T N -1.340 113.194 114.554 -0.034 0.000 2.788 222 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 222 T C 1.830 176.377 174.700 -0.255 0.000 1.044 222 T CA 1.640 63.658 62.100 -0.137 0.000 1.139 222 T CB -0.645 68.052 68.868 -0.284 0.000 0.867 222 T HN 0.251 nan 8.240 nan 0.000 0.454 223 V N 1.611 121.393 119.914 -0.220 0.000 2.392 223 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 223 V C 2.578 178.659 176.094 -0.020 0.000 1.059 223 V CA 1.654 63.849 62.300 -0.175 0.000 1.051 223 V CB -0.948 30.787 31.823 -0.147 0.000 0.658 223 V HN 0.424 nan 8.190 nan 0.000 0.455 224 L N -0.425 120.817 121.223 0.032 0.000 2.056 224 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 224 L C 2.175 179.161 176.870 0.193 0.000 1.078 224 L CA 1.781 56.700 54.840 0.132 0.000 0.749 224 L CB -0.484 41.637 42.059 0.104 0.000 0.901 224 L HN 0.193 nan 8.230 nan 0.000 0.433 225 L N -0.399 120.910 121.223 0.144 0.000 2.017 225 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 225 L C 2.606 179.629 176.870 0.255 0.000 1.073 225 L CA 1.667 56.619 54.840 0.187 0.000 0.745 225 L CB -0.697 41.507 42.059 0.241 0.000 0.894 225 L HN 0.265 nan 8.230 nan 0.000 0.432 226 K N 0.400 120.956 120.400 0.261 0.000 2.152 226 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 226 K C 0.839 177.549 176.600 0.184 0.000 1.048 226 K CA 0.916 57.371 56.287 0.280 0.000 0.933 226 K CB -0.392 32.211 32.500 0.172 0.000 0.721 226 K HN 0.034 nan 8.250 nan 0.000 0.447 230 T N 1.701 116.032 114.554 -0.372 0.000 2.881 230 T HA 0.024 4.374 4.350 -0.000 0.000 0.270 230 T C 1.863 176.345 174.700 -0.363 0.000 1.068 230 T CA 1.578 63.393 62.100 -0.475 0.000 1.131 230 T CB -0.232 68.428 68.868 -0.346 0.000 0.871 230 T HN 0.417 nan 8.240 nan 0.000 0.479 231 R N 0.607 120.876 120.500 -0.384 0.000 2.073 231 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 231 R C 2.297 178.432 176.300 -0.275 0.000 1.120 231 R CA 0.783 56.658 56.100 -0.374 0.000 0.967 231 R CB -0.333 29.621 30.300 -0.578 0.000 0.862 231 R HN 0.356 nan 8.270 nan 0.000 0.436 232 L N 0.942 121.997 121.223 -0.280 0.000 2.127 232 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 232 L C 2.371 179.152 176.870 -0.149 0.000 1.089 232 L CA 1.102 55.804 54.840 -0.230 0.000 0.757 232 L CB -0.442 41.471 42.059 -0.243 0.000 0.899 232 L HN 0.290 nan 8.230 nan 0.000 0.434 233 L N -1.089 120.030 121.223 -0.173 0.000 1.994 233 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 233 L C 3.205 180.008 176.870 -0.112 0.000 1.071 233 L CA 2.117 56.871 54.840 -0.144 0.000 0.745 233 L CB -1.221 40.721 42.059 -0.193 0.000 0.892 233 L HN 0.409 nan 8.230 nan 0.000 0.431 234 Y N -0.061 120.163 120.300 -0.127 0.000 2.352 234 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 234 Y C 2.457 178.320 175.900 -0.063 0.000 1.136 234 Y CA 1.690 59.737 58.100 -0.089 0.000 1.227 234 Y CB -0.598 37.804 38.460 -0.098 0.000 0.991 234 Y HN 0.282 nan 8.280 nan 0.000 0.545 235 E N 1.177 121.331 120.200 -0.075 0.000 2.409 235 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 235 E C -0.187 176.412 176.600 -0.002 0.000 1.024 235 E CA 0.973 57.346 56.400 -0.045 0.000 0.861 235 E CB -0.152 29.506 29.700 -0.070 0.000 0.788 235 E HN 0.596 nan 8.360 nan 0.000 0.521 236 S N 0.455 116.158 115.700 0.005 0.000 2.566 236 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 236 S C -0.446 174.176 174.600 0.036 0.000 1.083 236 S CA -0.889 57.347 58.200 0.060 0.000 0.978 236 S CB 1.908 65.180 63.200 0.119 0.000 1.073 236 S HN 0.029 nan 8.310 nan 0.000 0.491 237 R N 1.443 121.981 120.500 0.064 0.000 2.308 237 R HA 0.326 4.666 4.340 -0.000 0.000 0.305 237 R C 0.712 177.041 176.300 0.048 0.000 1.053 237 R CA -0.472 55.655 56.100 0.045 0.000 0.957 237 R CB 0.509 30.836 30.300 0.046 0.000 1.022 237 R HN 0.572 nan 8.270 nan 0.000 0.461 238 R N 1.459 121.973 120.500 0.023 0.000 2.105 238 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 238 R C 1.085 177.408 176.300 0.038 0.000 1.135 238 R CA 1.894 58.004 56.100 0.016 0.000 0.967 238 R CB -0.498 29.809 30.300 0.012 0.000 0.861 238 R HN 0.847 nan 8.270 nan 0.000 0.442 239 N N -0.934 117.793 118.700 0.044 0.000 2.610 239 N HA 0.576 5.316 4.740 -0.000 0.000 0.264 239 N C 0.020 175.559 175.510 0.048 0.000 1.348 239 N CA -0.402 52.678 53.050 0.049 0.000 0.819 239 N CB 0.852 39.362 38.487 0.038 0.000 1.521 239 N HN 0.191 nan 8.380 nan 0.000 0.497 244 E N -0.205 119.732 120.200 -0.438 0.000 2.240 244 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 244 E C -0.264 176.188 176.600 -0.247 0.000 1.385 244 E CA 0.847 57.106 56.400 -0.234 0.000 0.686 244 E CB -2.827 26.777 29.700 -0.160 0.000 1.125 244 E HN 0.424 nan 8.360 nan 0.000 0.359 245 F N 0.426 120.379 119.950 0.004 0.000 2.443 245 F HA 0.575 5.102 4.527 -0.000 0.000 0.353 245 F C 1.241 177.039 175.800 -0.002 0.000 1.101 245 F CA -0.036 57.966 58.000 0.003 0.000 1.226 245 F CB 1.218 40.225 39.000 0.012 0.000 1.140 245 F HN 0.147 nan 8.300 nan 0.000 0.557 246 K N 3.606 124.102 120.400 0.160 0.000 2.385 246 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 246 K C -2.076 174.565 176.600 0.068 0.000 0.955 246 K CA -1.897 54.438 56.287 0.081 0.000 0.816 246 K CB 2.011 34.531 32.500 0.033 0.000 1.250 246 K HN 0.103 nan 8.250 nan 0.000 0.434 247 P HA -0.122 nan 4.420 nan 0.000 0.217 247 P C 1.281 178.586 177.300 0.008 0.000 1.154 247 P CA 1.215 64.317 63.100 0.002 0.000 0.841 247 P CB 0.266 31.950 31.700 -0.027 0.000 0.788 248 S N 0.267 115.973 115.700 0.010 0.000 2.368 248 S HA -0.214 4.255 4.470 -0.000 0.000 0.225 248 S C 1.898 176.514 174.600 0.028 0.000 1.030 248 S CA 1.269 59.478 58.200 0.015 0.000 0.999 248 S CB -1.403 61.803 63.200 0.010 0.000 0.844 248 S HN 0.195 nan 8.310 nan 0.000 0.459 249 E N 0.782 121.002 120.200 0.034 0.000 2.160 249 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 249 E C 2.085 178.726 176.600 0.068 0.000 0.991 249 E CA 1.282 57.710 56.400 0.048 0.000 0.810 249 E CB -0.367 29.361 29.700 0.046 0.000 0.742 249 E HN 0.475 nan 8.360 nan 0.000 0.466 250 V N 0.820 120.769 119.914 0.059 0.000 2.323 250 V HA -0.209 3.910 4.120 -0.000 0.000 0.244 250 V C 2.103 178.227 176.094 0.050 0.000 1.041 250 V CA 1.146 63.479 62.300 0.055 0.000 1.025 250 V CB -0.302 31.538 31.823 0.028 0.000 0.656 250 V HN 0.189 nan 8.190 nan 0.000 0.451 251 L N 0.536 121.772 121.223 0.020 0.000 2.261 251 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 251 L C 2.461 179.356 176.870 0.041 0.000 1.114 251 L CA 1.870 56.717 54.840 0.013 0.000 0.777 251 L CB -0.999 41.065 42.059 0.008 0.000 0.910 251 L HN 0.304 nan 8.230 nan 0.000 0.440 252 A N -1.267 121.588 122.820 0.058 0.000 1.872 252 A HA -0.250 4.070 4.320 -0.000 0.000 0.214 252 A C 2.260 179.887 177.584 0.072 0.000 1.187 252 A CA 1.572 53.644 52.037 0.059 0.000 0.614 252 A CB -0.774 18.261 19.000 0.057 0.000 0.826 252 A HN 0.533 nan 8.150 nan 0.000 0.442 253 H N -0.791 118.285 119.070 0.011 0.000 2.353 253 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 253 H C 1.714 177.048 175.328 0.010 0.000 1.090 253 H CA 1.878 57.932 56.048 0.011 0.000 1.327 253 H CB -0.146 29.621 29.762 0.009 0.000 1.383 253 H HN 0.341 nan 8.280 nan 0.000 0.508 254 I N 0.858 121.508 120.570 0.134 0.000 2.264 254 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 254 I C 2.308 178.432 176.117 0.012 0.000 1.111 254 I CA 1.379 62.718 61.300 0.064 0.000 1.382 254 I CB -0.625 37.389 38.000 0.024 0.000 1.060 254 I HN 0.420 nan 8.210 nan 0.000 0.418 255 N N 0.680 119.388 118.700 0.014 0.000 2.106 255 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 255 N C 2.022 177.526 175.510 -0.011 0.000 1.029 255 N CA 1.461 54.521 53.050 0.017 0.000 0.848 255 N CB -0.052 38.458 38.487 0.037 0.000 1.007 255 N HN 0.212 nan 8.380 nan 0.000 0.423 256 R N -0.637 119.832 120.500 -0.052 0.000 2.081 256 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 256 R C 2.207 178.451 176.300 -0.093 0.000 1.131 256 R CA 1.346 57.400 56.100 -0.077 0.000 0.960 256 R CB -0.652 29.578 30.300 -0.117 0.000 0.856 256 R HN 0.306 nan 8.270 nan 0.000 0.436 257 G N 0.831 109.548 108.800 -0.138 0.000 2.408 257 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 257 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 257 G C 1.701 176.587 174.900 -0.023 0.000 1.150 257 G CA 1.012 46.059 45.100 -0.089 0.000 0.776 257 G HN 0.330 nan 8.290 nan 0.000 0.542 258 L N 0.401 121.619 121.223 -0.007 0.000 2.131 258 L HA 0.363 4.702 4.340 -0.000 0.000 0.206 258 L C 2.749 179.625 176.870 0.011 0.000 1.087 258 L CA 1.880 56.729 54.840 0.015 0.000 0.767 258 L CB -1.159 40.919 42.059 0.032 0.000 0.917 258 L HN 0.299 nan 8.230 nan 0.000 0.441 259 I N 0.508 121.081 120.570 0.005 0.000 2.264 259 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 259 I C 0.589 176.706 176.117 -0.001 0.000 1.111 259 I CA 0.743 62.047 61.300 0.006 0.000 1.382 259 I CB -0.307 37.701 38.000 0.012 0.000 1.060 259 I HN 0.600 nan 8.210 nan 0.000 0.418 260 N N 1.177 119.873 118.700 -0.006 0.000 2.425 260 N HA 0.305 5.045 4.740 -0.000 0.000 0.268 260 N C 0.486 175.991 175.510 -0.009 0.000 0.991 260 N CA 0.823 53.868 53.050 -0.008 0.000 0.931 260 N CB 0.844 39.325 38.487 -0.010 0.000 1.130 260 N HN 0.335 nan 8.380 nan 0.000 0.493 261 T N -4.382 110.165 114.554 -0.012 0.000 5.979 261 T HA -0.238 4.111 4.350 -0.000 0.000 0.273 261 T C 0.394 175.082 174.700 -0.019 0.000 2.195 261 T CA 1.357 63.447 62.100 -0.017 0.000 3.693 261 T CB -2.376 66.482 68.868 -0.017 0.000 0.944 261 T HN 0.825 nan 8.240 nan 0.000 1.117 262 K N 0.250 120.643 120.400 -0.012 0.000 2.258 262 K HA 0.843 5.163 4.320 -0.000 0.000 0.264 262 K C 1.162 177.752 176.600 -0.017 0.000 1.007 262 K CA 0.179 56.461 56.287 -0.009 0.000 0.941 262 K CB -0.155 32.351 32.500 0.010 0.000 0.966 262 K HN 1.759 nan 8.250 nan 0.000 0.480 263 L N 1.392 122.600 121.223 -0.025 0.000 2.672 263 L HA 0.536 4.875 4.340 -0.000 0.000 0.238 263 L C 1.632 178.497 176.870 -0.009 0.000 1.392 263 L CA 0.458 55.278 54.840 -0.033 0.000 1.238 263 L CB -1.468 40.552 42.059 -0.064 0.000 1.548 263 L HN 1.928 nan 8.230 nan 0.000 0.423 264 G N 0.123 108.925 108.800 0.003 0.000 2.283 264 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 264 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 264 G C 0.290 175.239 174.900 0.081 0.000 1.029 264 G CA 0.501 45.617 45.100 0.026 0.000 0.840 264 G HN 0.713 nan 8.290 nan 0.000 0.505 265 K N 0.648 121.092 120.400 0.073 0.000 2.323 265 K HA 0.543 4.863 4.320 -0.000 0.000 0.259 265 K C 0.064 176.732 176.600 0.112 0.000 0.947 265 K CA -0.688 55.642 56.287 0.072 0.000 0.819 265 K CB 1.385 33.899 32.500 0.023 0.000 1.109 265 K HN 0.795 nan 8.250 nan 0.000 0.429 266 H N -1.715 117.357 119.070 0.004 0.000 2.679 266 H HA 0.727 5.282 4.556 -0.000 0.000 0.367 266 H C -0.592 174.749 175.328 0.022 0.000 1.162 266 H CA -1.263 54.787 56.048 0.004 0.000 1.181 266 H CB 1.304 31.056 29.762 -0.016 0.000 1.693 266 H HN 0.090 nan 8.280 nan 0.000 0.538 267 V N 2.329 122.271 119.914 0.047 0.000 2.581 267 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 267 V C 0.233 176.340 176.094 0.021 0.000 1.041 267 V CA -0.588 61.714 62.300 0.005 0.000 0.907 267 V CB 1.615 33.460 31.823 0.037 0.000 0.994 267 V HN 1.009 nan 8.190 nan 0.000 0.442 271 G N 0.717 109.546 108.800 0.049 0.000 2.400 271 G HA2 0.756 4.716 3.960 -0.000 0.000 0.301 271 G HA3 0.756 4.716 3.960 -0.000 0.000 0.301 271 G C -0.230 174.566 174.900 -0.173 0.000 1.154 271 G CA -0.187 44.883 45.100 -0.049 0.000 0.852 271 G HN 0.632 nan 8.290 nan 0.000 0.511 272 G N -1.120 107.364 108.800 -0.527 0.000 2.734 272 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 272 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 272 G C -1.686 172.827 174.900 -0.645 0.000 1.422 272 G CA -0.358 44.354 45.100 -0.647 0.000 1.177 272 G HN 1.091 nan 8.290 nan 0.000 0.565 273 V N 4.312 124.118 119.914 -0.180 0.000 2.384 273 V HA 0.754 4.874 4.120 -0.000 0.000 0.287 273 V C -0.532 175.637 176.094 0.124 0.000 1.020 273 V CA -0.913 61.373 62.300 -0.022 0.000 0.850 273 V CB 1.032 32.851 31.823 -0.006 0.000 0.987 273 V HN 0.659 nan 8.190 nan 0.000 0.436 274 I N 5.544 126.256 120.570 0.237 0.000 2.404 274 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 274 I C -0.885 175.333 176.117 0.169 0.000 0.992 274 I CA -0.500 60.952 61.300 0.252 0.000 1.149 274 I CB 1.741 39.975 38.000 0.389 0.000 1.315 274 I HN 0.618 nan 8.210 nan 0.000 0.446 275 D N 6.552 127.023 120.400 0.119 0.000 2.373 275 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 275 D C 0.827 177.178 176.300 0.086 0.000 1.091 275 D CA -0.189 53.866 54.000 0.092 0.000 0.840 275 D CB 1.916 42.757 40.800 0.068 0.000 1.060 275 D HN 0.460 nan 8.370 nan 0.000 0.502 276 L N 4.351 125.627 121.223 0.088 0.000 2.093 276 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 276 L C 1.998 178.900 176.870 0.054 0.000 1.085 276 L CA 1.492 56.377 54.840 0.076 0.000 0.755 276 L CB -0.833 41.268 42.059 0.070 0.000 0.904 276 L HN 0.428 nan 8.230 nan 0.000 0.435 277 E N 0.425 120.653 120.200 0.047 0.000 2.299 277 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 277 E C 1.728 178.347 176.600 0.031 0.000 0.998 277 E CA 1.141 57.563 56.400 0.035 0.000 0.851 277 E CB 0.028 29.748 29.700 0.033 0.000 0.795 277 E HN 0.967 nan 8.360 nan 0.000 0.492 278 K N 0.163 120.583 120.400 0.034 0.000 2.438 278 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 278 K C -0.113 176.500 176.600 0.021 0.000 1.033 278 K CA -0.326 55.977 56.287 0.025 0.000 1.089 278 K CB 0.180 32.694 32.500 0.024 0.000 0.857 278 K HN -0.277 nan 8.250 nan 0.000 0.522 279 N N 1.643 120.361 118.700 0.030 0.000 2.721 279 N HA -0.169 4.570 4.740 -0.000 0.000 0.249 279 N C -1.030 174.476 175.510 -0.008 0.000 1.072 279 N CA 1.518 54.580 53.050 0.020 0.000 0.710 279 N CB -1.736 36.759 38.487 0.014 0.000 0.993 279 N HN 0.687 nan 8.380 nan 0.000 0.547 280 S N -0.971 114.737 115.700 0.013 0.000 2.475 280 S HA 0.690 5.160 4.470 -0.000 0.000 0.298 280 S C -0.329 174.292 174.600 0.035 0.000 1.119 280 S CA -1.018 57.185 58.200 0.006 0.000 1.085 280 S CB 2.770 65.977 63.200 0.011 0.000 1.028 280 S HN 0.246 nan 8.310 nan 0.000 0.489 281 L N 2.811 124.054 121.223 0.032 0.000 2.342 281 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 281 L C -0.736 176.188 176.870 0.091 0.000 0.997 281 L CA -0.019 54.889 54.840 0.114 0.000 0.838 281 L CB 1.530 43.674 42.059 0.141 0.000 1.224 281 L HN 0.867 nan 8.230 nan 0.000 0.416 282 T N 5.669 120.256 114.554 0.054 0.000 2.801 282 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 282 T C -0.739 173.939 174.700 -0.037 0.000 1.020 282 T CA -0.071 61.986 62.100 -0.071 0.000 0.948 282 T CB -0.148 68.685 68.868 -0.059 0.000 0.962 282 T HN 0.439 nan 8.240 nan 0.000 0.465 283 Y N 0.516 120.816 120.300 0.000 0.000 2.420 283 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 283 Y C 0.164 176.058 175.900 -0.010 0.000 1.094 283 Y CA -1.388 56.699 58.100 -0.021 0.000 1.126 283 Y CB 1.320 39.797 38.460 0.029 0.000 1.217 283 Y HN 0.433 nan 8.280 nan 0.000 0.462 284 S N 3.520 119.299 115.700 0.132 0.000 2.605 284 S HA 0.631 5.101 4.470 -0.000 0.000 0.308 284 S C -1.164 173.508 174.600 0.120 0.000 1.113 284 S CA -0.664 57.590 58.200 0.090 0.000 1.049 284 S CB 0.158 63.372 63.200 0.024 0.000 1.001 284 S HN 0.660 nan 8.310 nan 0.000 0.480 285 I N 4.567 125.221 120.570 0.140 0.000 2.312 285 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 285 I C 1.311 177.479 176.117 0.085 0.000 1.008 285 I CA -0.359 61.012 61.300 0.119 0.000 1.226 285 I CB 1.593 39.677 38.000 0.139 0.000 1.371 285 I HN 0.840 nan 8.210 nan 0.000 0.468 286 G N 4.214 113.054 108.800 0.068 0.000 2.724 286 G HA2 0.268 4.228 3.960 -0.000 0.000 0.205 286 G HA3 0.268 4.228 3.960 -0.000 0.000 0.205 286 G C 0.604 175.542 174.900 0.062 0.000 1.112 286 G CA 0.208 45.346 45.100 0.063 0.000 0.793 286 G HN 0.681 nan 8.290 nan 0.000 0.526 287 G N -0.749 108.069 108.800 0.029 0.000 2.552 287 G HA2 0.450 4.410 3.960 -0.000 0.000 0.318 287 G HA3 0.450 4.410 3.960 -0.000 0.000 0.318 287 G C 0.322 175.208 174.900 -0.022 0.000 1.240 287 G CA -0.216 44.854 45.100 -0.050 0.000 1.002 287 G HN 0.394 nan 8.290 nan 0.000 0.493 288 H N -0.821 118.303 119.070 0.090 0.000 2.551 288 H HA 0.275 4.831 4.556 -0.000 0.000 0.271 288 H C 1.182 176.544 175.328 0.057 0.000 0.984 288 H CA -0.592 55.496 56.048 0.068 0.000 1.164 288 H CB -0.380 29.423 29.762 0.068 0.000 1.437 288 H HN 0.318 nan 8.280 nan 0.000 0.550 289 L N -0.224 120.989 121.223 -0.017 0.000 2.473 289 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 289 L C -2.189 174.733 176.870 0.087 0.000 1.243 289 L CA -2.161 52.717 54.840 0.064 0.000 0.822 289 L CB -0.875 41.199 42.059 0.026 0.000 1.101 289 L HN 0.006 nan 8.230 nan 0.000 0.507 290 P HA 0.109 nan 4.420 nan 0.000 0.258 290 P C 0.113 177.508 177.300 0.158 0.000 1.187 290 P CA -0.042 63.122 63.100 0.107 0.000 0.767 290 P CB 0.298 32.107 31.700 0.181 0.000 0.770 291 L N 6.033 127.309 121.223 0.089 0.000 2.489 291 L HA 0.054 4.394 4.340 -0.000 0.000 0.285 291 L C -1.394 175.673 176.870 0.327 0.000 1.259 291 L CA -1.251 53.694 54.840 0.176 0.000 0.828 291 L CB -0.767 41.366 42.059 0.123 0.000 1.094 291 L HN 0.306 nan 8.230 nan 0.000 0.524 292 P HA 0.043 nan 4.420 nan 0.000 0.271 292 P C -0.910 176.458 177.300 0.113 0.000 1.218 292 P CA -0.128 63.041 63.100 0.114 0.000 0.780 292 P CB 0.861 32.550 31.700 -0.019 0.000 0.901 293 V N 4.505 124.458 119.914 0.065 0.000 2.311 293 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 293 V C 0.386 176.494 176.094 0.022 0.000 1.022 293 V CA -0.684 61.609 62.300 -0.011 0.000 0.830 293 V CB 0.891 32.742 31.823 0.046 0.000 1.012 293 V HN 0.403 nan 8.190 nan 0.000 0.452 294 L N 6.344 127.573 121.223 0.009 0.000 2.290 294 L HA 0.533 4.872 4.340 -0.000 0.000 0.284 294 L C -0.852 176.089 176.870 0.117 0.000 1.078 294 L CA 0.219 55.098 54.840 0.066 0.000 0.815 294 L CB 0.706 42.778 42.059 0.022 0.000 1.162 294 L HN 0.527 nan 8.230 nan 0.000 0.435 295 F N 6.106 126.063 119.950 0.011 0.000 2.427 295 F HA 0.672 5.199 4.527 -0.000 0.000 0.348 295 F C -1.153 174.660 175.800 0.020 0.000 1.125 295 F CA -0.550 57.447 58.000 -0.005 0.000 0.989 295 F CB 1.333 40.315 39.000 -0.030 0.000 1.165 295 F HN 0.197 nan 8.300 nan 0.000 0.442 296 V N 5.872 125.477 119.914 -0.515 0.000 2.488 296 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 296 V C -0.595 175.203 176.094 -0.493 0.000 1.027 296 V CA -0.975 61.113 62.300 -0.353 0.000 0.862 296 V CB 1.376 33.124 31.823 -0.125 0.000 1.008 296 V HN 0.715 nan 8.190 nan 0.000 0.428 297 E N 3.717 123.652 120.200 -0.441 0.000 2.210 297 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 297 E C 1.187 177.580 176.600 -0.346 0.000 1.339 297 E CA 1.071 57.298 56.400 -0.289 0.000 0.699 297 E CB -1.102 28.509 29.700 -0.148 0.000 1.126 297 E HN 1.629 nan 8.360 nan 0.000 0.355 298 G N -0.450 107.998 108.800 -0.587 0.000 2.157 298 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 298 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 298 G C 0.124 174.842 174.900 -0.304 0.000 0.982 298 G CA 0.434 45.350 45.100 -0.308 0.000 0.650 298 G HN 0.260 nan 8.290 nan 0.000 0.527 299 Q N -0.612 118.873 119.800 -0.525 0.000 2.416 299 Q HA 0.845 5.185 4.340 -0.000 0.000 0.279 299 Q C -0.292 175.586 176.000 -0.203 0.000 1.101 299 Q CA 0.007 55.648 55.803 -0.269 0.000 0.830 299 Q CB 2.291 30.909 28.738 -0.199 0.000 1.402 299 Q HN 1.233 nan 8.270 nan 0.000 0.445 300 A N -0.182 122.604 122.820 -0.055 0.000 2.513 300 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 300 A C -0.886 176.644 177.584 -0.089 0.000 1.052 300 A CA 0.024 52.060 52.037 -0.001 0.000 0.714 300 A CB 1.873 20.930 19.000 0.094 0.000 1.279 300 A HN 0.670 nan 8.150 nan 0.000 0.397 301 G N 0.284 109.007 108.800 -0.127 0.000 2.698 301 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 301 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 301 G C -1.539 173.255 174.900 -0.177 0.000 1.437 301 G CA -0.547 44.454 45.100 -0.165 0.000 0.852 301 G HN 0.538 nan 8.290 nan 0.000 0.499 302 Y N -0.371 119.948 120.300 0.032 0.000 2.314 302 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 302 Y C 0.890 176.791 175.900 0.002 0.000 1.266 302 Y CA -0.308 57.805 58.100 0.022 0.000 1.391 302 Y CB 1.073 39.554 38.460 0.034 0.000 1.306 302 Y HN 0.202 nan 8.280 nan 0.000 0.558 303 L N 2.512 123.820 121.223 0.141 0.000 2.262 303 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 303 L C -0.116 176.826 176.870 0.120 0.000 1.035 303 L CA -0.870 53.997 54.840 0.045 0.000 0.820 303 L CB 1.020 42.909 42.059 -0.282 0.000 1.204 303 L HN 0.561 nan 8.230 nan 0.000 0.424 304 E N 2.636 122.929 120.200 0.155 0.000 2.465 304 E HA 0.440 4.790 4.350 -0.000 0.000 0.260 304 E C -0.039 176.668 176.600 0.177 0.000 0.980 304 E CA 0.435 56.919 56.400 0.139 0.000 0.927 304 E CB 0.803 30.570 29.700 0.112 0.000 0.934 304 E HN 0.693 nan 8.360 nan 0.000 0.459 305 G N 3.153 112.034 108.800 0.135 0.000 2.519 305 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 305 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 305 G C -1.413 173.546 174.900 0.098 0.000 1.507 305 G CA -0.717 44.468 45.100 0.141 0.000 0.806 305 G HN 0.583 nan 8.290 nan 0.000 0.523 310 V N 1.281 121.289 119.914 0.157 0.000 2.380 310 V HA 0.698 4.818 4.120 -0.000 0.000 0.286 310 V C 1.029 177.193 176.094 0.117 0.000 1.015 310 V CA 0.549 62.919 62.300 0.118 0.000 0.834 310 V CB 1.017 32.889 31.823 0.081 0.000 1.009 310 V HN 1.173 nan 8.190 nan 0.000 0.428 311 G N 4.471 113.321 108.800 0.083 0.000 2.184 311 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 311 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 311 G C 0.166 175.065 174.900 -0.003 0.000 0.995 311 G CA 0.149 45.283 45.100 0.057 0.000 0.651 311 G HN 1.146 nan 8.290 nan 0.000 0.511 312 L N -2.871 118.291 121.223 -0.102 0.000 2.858 312 L HA 0.852 5.191 4.340 -0.000 0.000 0.251 312 L C -0.010 176.567 176.870 -0.487 0.000 1.149 312 L CA -0.767 53.877 54.840 -0.327 0.000 0.955 312 L CB -0.127 41.591 42.059 -0.569 0.000 1.289 312 L HN -0.025 nan 8.230 nan 0.000 0.542 313 F N -0.141 119.799 119.950 -0.017 0.000 2.588 313 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 313 F C 1.366 177.162 175.800 -0.006 0.000 1.069 313 F CA -0.378 57.614 58.000 -0.013 0.000 0.931 313 F CB 1.435 40.430 39.000 -0.009 0.000 1.260 313 F HN -0.148 nan 8.300 nan 0.000 0.465 314 D N -0.634 119.901 120.400 0.226 0.000 2.271 314 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 314 D C 0.015 176.362 176.300 0.079 0.000 0.967 314 D CA 0.843 54.908 54.000 0.110 0.000 0.867 314 D CB 0.013 40.860 40.800 0.077 0.000 0.960 314 D HN 0.351 nan 8.370 nan 0.000 0.509 315 D N -1.502 118.941 120.400 0.072 0.000 2.303 315 D HA 0.634 5.274 4.640 -0.000 0.000 0.236 315 D C 1.202 177.518 176.300 0.027 0.000 1.068 315 D CA 0.106 54.121 54.000 0.025 0.000 0.830 315 D CB 1.650 42.441 40.800 -0.015 0.000 1.109 315 D HN 0.161 nan 8.370 nan 0.000 0.496 316 A N 2.416 125.254 122.820 0.029 0.000 1.834 316 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 316 A C 0.930 178.529 177.584 0.025 0.000 1.203 316 A CA 2.246 54.306 52.037 0.038 0.000 0.621 316 A CB -1.179 17.840 19.000 0.032 0.000 0.841 316 A HN 1.135 nan 8.150 nan 0.000 0.446 317 T N -5.130 109.427 114.554 0.005 0.000 3.655 317 T HA -0.110 4.239 4.350 -0.000 0.000 0.396 317 T C -0.312 174.396 174.700 0.013 0.000 0.764 317 T CA 1.035 63.133 62.100 -0.004 0.000 2.058 317 T CB -3.068 65.780 68.868 -0.032 0.000 1.737 317 T HN 1.994 nan 8.240 nan 0.000 0.746 318 Y N -0.260 120.050 120.300 0.018 0.000 2.331 318 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 318 Y C 0.085 175.994 175.900 0.016 0.000 0.976 318 Y CA -1.789 56.326 58.100 0.025 0.000 1.137 318 Y CB 0.948 39.425 38.460 0.029 0.000 1.172 318 Y HN 0.635 nan 8.280 nan 0.000 0.478 319 D N 3.146 123.558 120.400 0.020 0.000 2.177 319 D HA 0.437 5.077 4.640 -0.000 0.000 0.247 319 D C -1.082 175.220 176.300 0.003 0.000 1.063 319 D CA 0.103 54.109 54.000 0.010 0.000 0.867 319 D CB 2.046 42.855 40.800 0.016 0.000 1.168 319 D HN 0.785 nan 8.370 nan 0.000 0.445 320 D N 0.057 120.440 120.400 -0.028 0.000 2.619 320 D HA 0.471 5.111 4.640 -0.000 0.000 0.241 320 D C -0.474 175.740 176.300 -0.144 0.000 1.087 320 D CA -0.864 53.093 54.000 -0.072 0.000 0.851 320 D CB 1.945 42.709 40.800 -0.060 0.000 1.474 320 D HN 0.155 nan 8.370 nan 0.000 0.478 321 R N 1.324 121.638 120.500 -0.311 0.000 2.807 321 R HA 0.687 5.027 4.340 -0.000 0.000 0.276 321 R C -1.159 174.817 176.300 -0.540 0.000 0.979 321 R CA -0.857 54.999 56.100 -0.405 0.000 0.928 321 R CB 1.843 31.883 30.300 -0.433 0.000 1.191 321 R HN 0.366 nan 8.270 nan 0.000 0.471 325 L N 1.859 122.979 121.223 -0.172 0.000 2.356 325 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 325 L C -2.266 174.533 176.870 -0.118 0.000 0.996 325 L CA -1.825 52.819 54.840 -0.326 0.000 0.822 325 L CB 1.599 43.347 42.059 -0.517 0.000 1.256 325 L HN 0.168 nan 8.230 nan 0.000 0.413 326 P HA 0.219 nan 4.420 nan 0.000 0.273 326 P C -2.127 175.264 177.300 0.152 0.000 1.250 326 P CA -1.170 61.962 63.100 0.054 0.000 0.793 326 P CB 0.114 31.853 31.700 0.064 0.000 1.011 327 P HA -0.044 nan 4.420 nan 0.000 0.217 327 P C 0.375 177.726 177.300 0.086 0.000 1.150 327 P CA 1.789 64.938 63.100 0.081 0.000 0.832 327 P CB -0.195 31.525 31.700 0.033 0.000 0.787 328 S N -0.376 115.377 115.700 0.089 0.000 2.718 328 S HA 0.599 5.069 4.470 -0.000 0.000 0.294 328 S C -0.412 174.254 174.600 0.109 0.000 1.157 328 S CA -0.755 57.467 58.200 0.037 0.000 1.121 328 S CB -0.346 62.855 63.200 0.001 0.000 1.015 328 S HN 0.045 nan 8.310 nan 0.000 0.479 329 F N -0.028 119.903 119.950 -0.031 0.000 2.640 329 F HA 0.916 5.443 4.527 -0.000 0.000 0.324 329 F C -0.377 175.423 175.800 0.001 0.000 1.077 329 F CA -1.434 56.556 58.000 -0.017 0.000 0.965 329 F CB 1.569 40.548 39.000 -0.035 0.000 1.351 329 F HN 0.099 nan 8.300 nan 0.000 0.487 330 S N 2.517 118.309 115.700 0.154 0.000 2.446 330 S HA 0.388 4.858 4.470 -0.000 0.000 0.230 330 S C -1.573 173.099 174.600 0.119 0.000 1.051 330 S CA -0.399 57.797 58.200 -0.005 0.000 1.113 330 S CB 0.927 64.147 63.200 0.034 0.000 1.184 330 S HN 0.792 nan 8.310 nan 0.000 0.435 331 L N 2.930 124.217 121.223 0.107 0.000 2.350 331 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 331 L C -0.348 176.478 176.870 -0.073 0.000 1.099 331 L CA 0.544 55.422 54.840 0.063 0.000 0.808 331 L CB 1.260 43.382 42.059 0.106 0.000 1.149 331 L HN 0.540 nan 8.230 nan 0.000 0.442 332 S N 5.416 121.065 115.700 -0.086 0.000 2.647 332 S HA 0.641 5.111 4.470 -0.000 0.000 0.300 332 S C -0.794 173.635 174.600 -0.286 0.000 1.129 332 S CA -0.612 57.435 58.200 -0.254 0.000 1.029 332 S CB 1.104 64.129 63.200 -0.292 0.000 1.007 332 S HN 0.497 nan 8.310 nan 0.000 0.484 333 L N 3.219 124.239 121.223 -0.337 0.000 2.309 333 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 333 L C -0.959 175.665 176.870 -0.410 0.000 1.036 333 L CA -0.508 54.216 54.840 -0.192 0.000 0.806 333 L CB 0.701 42.759 42.059 -0.002 0.000 1.220 333 L HN 0.553 nan 8.230 nan 0.000 0.429 334 F N -0.344 119.655 119.950 0.082 0.000 2.603 334 F HA 0.462 4.988 4.527 -0.000 0.000 0.317 334 F C 0.554 176.393 175.800 0.066 0.000 1.066 334 F CA -0.518 57.521 58.000 0.065 0.000 0.941 334 F CB 2.410 41.446 39.000 0.061 0.000 1.291 334 F HN 0.409 nan 8.300 nan 0.000 0.472 335 S N 0.079 115.957 115.700 0.296 0.000 2.666 335 S HA 0.072 4.542 4.470 -0.000 0.000 0.279 335 S C 0.517 175.205 174.600 0.146 0.000 1.149 335 S CA -0.626 57.678 58.200 0.174 0.000 1.020 335 S CB 0.654 63.935 63.200 0.136 0.000 1.127 335 S HN 0.619 nan 8.310 nan 0.000 0.537 336 D N 1.109 121.574 120.400 0.108 0.000 2.182 336 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 336 D C 0.929 177.272 176.300 0.072 0.000 0.986 336 D CA 0.799 54.857 54.000 0.097 0.000 0.847 336 D CB -0.453 40.407 40.800 0.100 0.000 0.942 336 D HN 0.541 nan 8.370 nan 0.000 0.467 337 G N 0.716 109.550 108.800 0.057 0.000 2.350 337 G HA2 0.325 4.285 3.960 -0.000 0.000 0.306 337 G HA3 0.325 4.285 3.960 -0.000 0.000 0.306 337 G C 0.856 175.751 174.900 -0.008 0.000 1.094 337 G CA -0.507 44.607 45.100 0.024 0.000 0.953 337 G HN 0.160 nan 8.290 nan 0.000 0.420 338 I N 2.887 123.436 120.570 -0.036 0.000 2.277 338 I HA 0.069 4.239 4.170 -0.000 0.000 0.243 338 I C 1.010 177.074 176.117 -0.089 0.000 1.094 338 I CA 0.267 61.504 61.300 -0.106 0.000 1.393 338 I CB -0.061 37.879 38.000 -0.099 0.000 1.078 338 I HN 0.478 nan 8.210 nan 0.000 0.417 339 L N 3.495 124.692 121.223 -0.043 0.000 3.887 339 L HA -0.207 4.132 4.340 -0.000 0.000 0.546 339 L C -0.892 175.967 176.870 -0.019 0.000 1.196 339 L CA 0.134 54.962 54.840 -0.021 0.000 0.777 339 L CB -2.060 39.994 42.059 -0.008 0.000 1.346 339 L HN 0.532 nan 8.230 nan 0.000 0.810 340 D N -0.386 119.998 120.400 -0.026 0.000 2.210 340 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 340 D C 1.061 177.381 176.300 0.033 0.000 1.062 340 D CA -0.421 53.574 54.000 -0.008 0.000 0.891 340 D CB 2.481 43.255 40.800 -0.044 0.000 1.186 340 D HN -0.013 nan 8.370 nan 0.000 0.432 341 V N 1.683 121.646 119.914 0.081 0.000 2.332 341 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 341 V C 0.793 176.913 176.094 0.043 0.000 1.055 341 V CA 1.276 63.617 62.300 0.068 0.000 1.038 341 V CB -0.437 31.439 31.823 0.088 0.000 0.651 341 V HN 0.448 nan 8.190 nan 0.000 0.450 342 L N 1.962 123.211 121.223 0.044 0.000 2.455 342 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 342 L C -0.742 176.138 176.870 0.015 0.000 1.174 342 L CA -0.701 54.155 54.840 0.027 0.000 0.869 342 L CB 0.135 42.209 42.059 0.025 0.000 1.130 342 L HN 0.152 nan 8.230 nan 0.000 0.474 343 P HA -0.207 nan 4.420 nan 0.000 0.214 343 P C 0.912 178.215 177.300 0.005 0.000 1.169 343 P CA 1.611 64.717 63.100 0.009 0.000 0.908 343 P CB 0.062 31.768 31.700 0.009 0.000 0.791 344 G N 0.248 109.052 108.800 0.005 0.000 2.341 344 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.292 344 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.292 344 G C 0.454 175.357 174.900 0.005 0.000 1.021 344 G CA 0.231 45.333 45.100 0.004 0.000 0.905 344 G HN 0.766 nan 8.290 nan 0.000 0.508 345 A N -1.898 120.925 122.820 0.006 0.000 2.332 345 A HA 0.941 5.261 4.320 -0.000 0.000 0.258 345 A C 1.715 179.303 177.584 0.007 0.000 1.087 345 A CA 1.737 53.778 52.037 0.007 0.000 0.802 345 A CB 0.207 19.211 19.000 0.007 0.000 1.042 345 A HN 2.489 nan 8.150 nan 0.000 0.489 346 T N -0.859 113.699 114.554 0.007 0.000 6.424 346 T HA -0.146 4.204 4.350 -0.000 0.000 0.279 346 T C 0.168 174.872 174.700 0.007 0.000 2.176 346 T CA 1.633 63.737 62.100 0.007 0.000 3.628 346 T CB -2.405 66.466 68.868 0.007 0.000 1.165 346 T HN 1.073 nan 8.240 nan 0.000 1.080 347 L N 0.742 121.969 121.223 0.007 0.000 2.446 347 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 347 L C 1.137 178.011 176.870 0.007 0.000 0.975 347 L CA -0.994 53.850 54.840 0.007 0.000 0.848 347 L CB 1.863 43.927 42.059 0.008 0.000 1.225 347 L HN 0.128 nan 8.230 nan 0.000 0.410 348 K N 1.513 121.916 120.400 0.005 0.000 2.097 348 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 348 K C 1.601 178.202 176.600 0.002 0.000 1.050 348 K CA 1.643 57.932 56.287 0.005 0.000 0.938 348 K CB 0.255 32.757 32.500 0.003 0.000 0.718 348 K HN 0.714 nan 8.250 nan 0.000 0.442 349 E N 0.963 121.164 120.200 0.002 0.000 2.107 349 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 349 E C 2.125 178.732 176.600 0.011 0.000 0.982 349 E CA 1.270 57.670 56.400 0.000 0.000 0.809 349 E CB -0.257 29.444 29.700 0.001 0.000 0.756 349 E HN 0.139 nan 8.360 nan 0.000 0.459 350 K N 0.898 121.306 120.400 0.014 0.000 2.296 350 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 350 K C 2.054 178.668 176.600 0.023 0.000 1.048 350 K CA 1.457 57.757 56.287 0.021 0.000 0.966 350 K CB -1.152 31.358 32.500 0.016 0.000 0.754 350 K HN 0.461 nan 8.250 nan 0.000 0.466 351 E N -0.031 120.179 120.200 0.016 0.000 2.481 351 E HA 0.451 4.801 4.350 -0.000 0.000 0.195 351 E C 1.963 178.579 176.600 0.027 0.000 1.047 351 E CA 0.951 57.359 56.400 0.013 0.000 0.867 351 E CB -0.322 29.381 29.700 0.005 0.000 0.858 351 E HN 0.762 nan 8.360 nan 0.000 0.513 352 A N -0.219 122.620 122.820 0.031 0.000 2.220 352 A HA 0.317 4.636 4.320 -0.000 0.000 0.211 352 A C 2.079 179.741 177.584 0.129 0.000 1.176 352 A CA 1.087 53.141 52.037 0.029 0.000 0.834 352 A CB 0.324 19.293 19.000 -0.051 0.000 0.868 352 A HN 0.290 nan 8.150 nan 0.000 0.488 353 S N -0.621 115.158 115.700 0.130 0.000 2.539 353 S HA 0.154 4.624 4.470 -0.000 0.000 0.221 353 S C 1.257 175.934 174.600 0.129 0.000 0.987 353 S CA -0.061 58.252 58.200 0.189 0.000 0.929 353 S CB 0.220 63.489 63.200 0.114 0.000 0.832 353 S HN 0.381 nan 8.310 nan 0.000 0.492 354 L N 2.728 124.004 121.223 0.089 0.000 2.168 354 L HA 0.260 4.600 4.340 -0.000 0.000 0.203 354 L C -1.458 175.411 176.870 -0.002 0.000 1.078 354 L CA 1.169 56.026 54.840 0.030 0.000 0.780 354 L CB -1.179 40.882 42.059 0.004 0.000 0.939 354 L HN 0.010 nan 8.230 nan 0.000 0.451 355 P HA -0.223 nan 4.420 nan 0.000 0.216 355 P C 1.227 178.473 177.300 -0.091 0.000 1.153 355 P CA 1.900 64.955 63.100 -0.075 0.000 0.858 355 P CB -0.146 31.550 31.700 -0.005 0.000 0.789 356 E N -0.805 119.318 120.200 -0.128 0.000 2.153 356 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 356 E C 2.274 178.821 176.600 -0.089 0.000 0.988 356 E CA 1.437 57.690 56.400 -0.245 0.000 0.811 356 E CB -1.185 28.259 29.700 -0.428 0.000 0.746 356 E HN 0.233 nan 8.360 nan 0.000 0.466 357 Q N 1.444 121.218 119.800 -0.043 0.000 2.089 357 Q HA 0.068 4.408 4.340 -0.000 0.000 0.195 357 Q C 2.412 178.401 176.000 -0.017 0.000 0.963 357 Q CA 1.459 57.253 55.803 -0.015 0.000 0.834 357 Q CB -0.786 27.951 28.738 -0.002 0.000 0.906 357 Q HN 0.250 nan 8.270 nan 0.000 0.452 358 V N 0.702 120.588 119.914 -0.046 0.000 2.809 358 V HA -0.032 4.088 4.120 -0.000 0.000 0.256 358 V C 2.705 178.750 176.094 -0.081 0.000 1.080 358 V CA 1.352 63.611 62.300 -0.070 0.000 1.102 358 V CB -0.732 31.021 31.823 -0.117 0.000 0.705 358 V HN 0.695 nan 8.190 nan 0.000 0.475 359 A N 0.130 122.912 122.820 -0.063 0.000 1.968 359 A HA 0.087 4.406 4.320 -0.000 0.000 0.217 359 A C 2.378 179.965 177.584 0.005 0.000 1.169 359 A CA 1.657 53.671 52.037 -0.038 0.000 0.638 359 A CB -0.448 18.568 19.000 0.026 0.000 0.812 359 A HN 0.512 nan 8.150 nan 0.000 0.446 360 A N 0.031 122.911 122.820 0.102 0.000 1.840 360 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 360 A C 2.508 180.201 177.584 0.181 0.000 1.198 360 A CA 1.754 53.954 52.037 0.270 0.000 0.608 360 A CB -1.214 17.895 19.000 0.182 0.000 0.839 360 A HN 1.053 nan 8.150 nan 0.000 0.443 361 A N -0.344 122.524 122.820 0.081 0.000 1.986 361 A HA 0.242 4.562 4.320 -0.000 0.000 0.220 361 A C 1.545 179.146 177.584 0.029 0.000 1.171 361 A CA 1.556 53.625 52.037 0.053 0.000 0.640 361 A CB -1.195 17.822 19.000 0.029 0.000 0.811 361 A HN 0.845 nan 8.150 nan 0.000 0.451 362 G N -1.688 107.105 108.800 -0.012 0.000 2.462 362 G HA2 0.469 4.428 3.960 -0.000 0.000 0.319 362 G HA3 0.469 4.428 3.960 -0.000 0.000 0.319 362 G C 0.378 175.211 174.900 -0.111 0.000 1.171 362 G CA -0.134 44.939 45.100 -0.044 0.000 0.920 362 G HN 0.688 nan 8.290 nan 0.000 0.499 363 G N -0.709 108.033 108.800 -0.098 0.000 2.299 363 G HA2 0.291 4.251 3.960 -0.000 0.000 0.256 363 G HA3 0.291 4.251 3.960 -0.000 0.000 0.256 363 G C 1.027 175.760 174.900 -0.278 0.000 1.259 363 G CA 0.538 45.541 45.100 -0.161 0.000 0.943 363 G HN 0.679 nan 8.290 nan 0.000 0.479 364 T N 2.842 117.080 114.554 -0.527 0.000 3.051 364 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 364 T C 1.306 175.796 174.700 -0.351 0.000 1.127 364 T CA 0.359 62.069 62.100 -0.651 0.000 1.107 364 T CB -0.426 67.659 68.868 -1.305 0.000 0.898 364 T HN 0.315 nan 8.240 nan 0.000 0.517 365 L N 0.704 121.777 121.223 -0.251 0.000 2.456 365 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 365 L C 2.131 178.933 176.870 -0.113 0.000 1.162 365 L CA 0.172 54.909 54.840 -0.171 0.000 0.808 365 L CB 0.231 42.210 42.059 -0.134 0.000 1.136 365 L HN 0.182 nan 8.230 nan 0.000 0.466 366 D N 1.204 121.549 120.400 -0.092 0.000 2.263 366 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 366 D C 1.883 178.174 176.300 -0.015 0.000 0.971 366 D CA 1.217 55.189 54.000 -0.047 0.000 0.867 366 D CB -0.547 40.224 40.800 -0.048 0.000 0.929 366 D HN 0.907 nan 8.370 nan 0.000 0.492 367 G N 0.358 109.142 108.800 -0.027 0.000 2.556 367 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.220 367 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.220 367 G C 1.721 176.642 174.900 0.035 0.000 1.156 367 G CA 1.295 46.392 45.100 -0.005 0.000 0.766 367 G HN 0.585 nan 8.290 nan 0.000 0.583 368 L N 1.082 122.331 121.223 0.042 0.000 2.093 368 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 368 L C 3.310 180.304 176.870 0.206 0.000 1.085 368 L CA 2.507 57.426 54.840 0.130 0.000 0.755 368 L CB -0.564 41.537 42.059 0.069 0.000 0.904 368 L HN 0.285 nan 8.230 nan 0.000 0.435 369 R N -0.447 120.114 120.500 0.102 0.000 2.092 369 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 369 R C 2.026 178.412 176.300 0.144 0.000 1.119 369 R CA 1.782 57.952 56.100 0.116 0.000 0.970 369 R CB -1.469 28.879 30.300 0.081 0.000 0.864 369 R HN 0.696 nan 8.270 nan 0.000 0.440 370 Q N 0.110 119.968 119.800 0.097 0.000 2.061 370 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 370 Q C 2.365 178.417 176.000 0.087 0.000 0.984 370 Q CA 1.826 57.673 55.803 0.073 0.000 0.846 370 Q CB -0.369 28.391 28.738 0.037 0.000 0.902 370 Q HN 0.428 nan 8.270 nan 0.000 0.421 371 V N 0.494 120.465 119.914 0.096 0.000 2.261 371 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 371 V C 1.366 177.476 176.094 0.025 0.000 1.047 371 V CA 1.162 63.483 62.300 0.034 0.000 1.015 371 V CB -0.588 31.226 31.823 -0.016 0.000 0.642 371 V HN 0.146 nan 8.190 nan 0.000 0.446 382 D N 0.375 120.664 120.400 -0.187 0.000 2.252 382 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 382 D C -0.787 175.409 176.300 -0.173 0.000 1.009 382 D CA -0.329 53.538 54.000 -0.223 0.000 0.870 382 D CB 0.801 41.591 40.800 -0.017 0.000 1.251 382 D HN 0.011 nan 8.370 nan 0.000 0.460 383 D N 1.413 121.719 120.400 -0.156 0.000 2.472 383 D HA 0.108 4.748 4.640 -0.000 0.000 0.237 383 D C -0.126 176.178 176.300 0.006 0.000 1.141 383 D CA 0.286 54.253 54.000 -0.056 0.000 0.875 383 D CB 0.706 41.511 40.800 0.009 0.000 1.192 383 D HN 0.258 nan 8.370 nan 0.000 0.450 384 I N 0.926 121.511 120.570 0.025 0.000 2.465 384 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 384 I C -1.282 174.889 176.117 0.090 0.000 1.014 384 I CA -0.759 60.580 61.300 0.064 0.000 1.093 384 I CB 1.387 39.422 38.000 0.057 0.000 1.267 384 I HN 0.377 nan 8.210 nan 0.000 0.431 385 A N 7.230 130.122 122.820 0.120 0.000 2.547 385 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 385 A C -2.072 175.588 177.584 0.126 0.000 1.056 385 A CA -0.541 51.562 52.037 0.110 0.000 0.688 385 A CB 1.290 20.329 19.000 0.065 0.000 1.282 385 A HN 0.916 nan 8.150 nan 0.000 0.400 386 L N -0.078 121.197 121.223 0.086 0.000 2.409 386 L HA 0.978 5.318 4.340 -0.000 0.000 0.262 386 L C -1.091 175.737 176.870 -0.070 0.000 0.992 386 L CA -0.921 53.879 54.840 -0.067 0.000 0.817 386 L CB 1.725 43.714 42.059 -0.118 0.000 1.350 386 L HN 0.676 nan 8.230 nan 0.000 0.411 387 L N 2.481 123.608 121.223 -0.160 0.000 2.381 387 L HA 0.870 5.210 4.340 -0.000 0.000 0.274 387 L C -1.308 175.458 176.870 -0.174 0.000 0.988 387 L CA -0.382 54.429 54.840 -0.049 0.000 0.824 387 L CB 2.052 44.151 42.059 0.067 0.000 1.263 387 L HN 0.521 nan 8.230 nan 0.000 0.410 388 V N 5.905 125.719 119.914 -0.167 0.000 2.448 388 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 388 V C -0.760 175.131 176.094 -0.339 0.000 1.025 388 V CA -0.570 61.583 62.300 -0.244 0.000 0.859 388 V CB 1.649 33.335 31.823 -0.228 0.000 0.988 388 V HN 0.669 nan 8.190 nan 0.000 0.431 389 L N 4.987 125.950 121.223 -0.433 0.000 2.319 389 L HA 0.926 5.266 4.340 -0.000 0.000 0.281 389 L C 0.157 176.662 176.870 -0.608 0.000 1.005 389 L CA 0.418 54.831 54.840 -0.711 0.000 0.828 389 L CB 0.902 42.410 42.059 -0.920 0.000 1.227 389 L HN 0.850 nan 8.230 nan 0.000 0.415 390 S N 4.367 119.658 115.700 -0.681 0.000 2.745 390 S HA 0.921 5.391 4.470 -0.000 0.000 0.306 390 S C -0.370 173.760 174.600 -0.784 0.000 1.137 390 S CA -0.811 56.968 58.200 -0.702 0.000 0.900 390 S CB 1.250 64.192 63.200 -0.429 0.000 1.176 390 S HN 0.625 nan 8.310 nan 0.000 0.520 391 R N 1.587 121.664 120.500 -0.706 0.000 3.189 391 R HA 0.208 4.547 4.340 -0.000 0.000 0.222 391 R C -1.773 174.349 176.300 -0.297 0.000 1.735 391 R CA -0.322 55.466 56.100 -0.520 0.000 1.129 391 R CB -0.203 29.704 30.300 -0.654 0.000 1.549 391 R HN 0.923 nan 8.270 nan 0.000 0.525 392 N N 2.552 121.127 118.700 -0.208 0.000 2.509 392 N HA 0.672 5.412 4.740 -0.000 0.000 0.280 392 N C -0.723 174.729 175.510 -0.097 0.000 1.306 392 N CA -0.443 52.534 53.050 -0.121 0.000 0.782 392 N CB 1.130 39.562 38.487 -0.092 0.000 1.493 392 N HN 0.180 nan 8.380 nan 0.000 0.498 393 L N 0.000 121.184 121.223 -0.065 0.000 2.949 393 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 393 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 393 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502