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 3gr1_1_F DATA FIRST_RESID 169 DATA SEQUENCE MAAELDSLLX XXXXRFQVLP GRDKMLYVAA QNERDTLWAR QVLARGDYDK DATA SEQUENCE NARVINENEE NKRISIWLDT YYPQLAYYRI HFDEPRKPVF WLSRQRNTMS DATA SEQUENCE KKELEVLSQK LRALMPYADS VNITLMDDVT AAGQAEAGLK QQALPYSRRN DATA SEQUENCE HKGGVTFVIQ GALDDVEILR ARQFVDSYYR TWGGRYVQFA IELK 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 169 M HA 0.000 nan 4.480 nan 0.000 0.227 169 M C 0.000 176.303 176.300 0.004 0.000 1.140 169 M CA 0.000 55.303 55.300 0.005 0.000 0.988 169 M CB 0.000 32.604 32.600 0.007 0.000 1.302 170 A N 0.904 123.727 122.820 0.004 0.000 1.978 170 A HA 0.317 4.637 4.320 0.001 0.000 0.220 170 A C 2.428 180.013 177.584 0.001 0.000 1.170 170 A CA 2.771 54.810 52.037 0.003 0.000 0.636 170 A CB -0.782 18.219 19.000 0.002 0.000 0.810 170 A HN 2.029 nan 8.150 nan 0.000 0.448 171 A N -0.557 122.264 122.820 0.001 0.000 1.930 171 A HA -0.027 4.294 4.320 0.001 0.000 0.215 171 A C 1.878 179.462 177.584 -0.001 0.000 1.176 171 A CA 1.247 53.284 52.037 -0.000 0.000 0.632 171 A CB -0.371 18.629 19.000 0.000 0.000 0.819 171 A HN 0.601 nan 8.150 nan 0.000 0.445 172 E N -0.029 120.171 120.200 0.001 0.000 2.058 172 E HA -0.180 4.170 4.350 0.001 0.000 0.194 172 E C 1.944 178.544 176.600 -0.001 0.000 0.997 172 E CA 1.171 57.572 56.400 0.000 0.000 0.801 172 E CB -0.280 29.422 29.700 0.003 0.000 0.746 172 E HN 0.584 nan 8.360 nan 0.000 0.450 173 L N 1.249 122.472 121.223 -0.000 0.000 1.955 173 L HA -0.247 4.093 4.340 0.001 0.000 0.213 173 L C 2.271 179.138 176.870 -0.005 0.000 1.072 173 L CA 1.360 56.199 54.840 -0.002 0.000 0.755 173 L CB -0.412 41.648 42.059 0.001 0.000 0.888 173 L HN 0.171 nan 8.230 nan 0.000 0.432 174 D N -0.893 119.504 120.400 -0.004 0.000 2.172 174 D HA -0.225 4.416 4.640 0.001 0.000 0.196 174 D C 2.229 178.523 176.300 -0.009 0.000 0.999 174 D CA 1.762 55.758 54.000 -0.006 0.000 0.856 174 D CB 0.114 40.911 40.800 -0.005 0.000 0.934 174 D HN 0.244 nan 8.370 nan 0.000 0.453 175 S N -0.270 115.426 115.700 -0.008 0.000 2.344 175 S HA -0.138 4.333 4.470 0.001 0.000 0.217 175 S C 2.036 176.628 174.600 -0.014 0.000 1.033 175 S CA 0.585 58.779 58.200 -0.009 0.000 1.017 175 S CB -0.287 62.910 63.200 -0.007 0.000 0.941 175 S HN 0.031 nan 8.310 nan 0.000 0.430 176 L N 1.685 122.900 121.223 -0.014 0.000 1.978 176 L HA -0.041 4.299 4.340 0.001 0.000 0.218 176 L C 1.329 178.184 176.870 -0.024 0.000 1.075 176 L CA 1.487 56.315 54.840 -0.020 0.000 0.767 176 L CB -1.234 40.814 42.059 -0.019 0.000 0.890 176 L HN 0.361 nan 8.230 nan 0.000 0.434 184 F N 1.677 121.617 119.950 -0.017 0.000 2.483 184 F HA 0.618 5.146 4.527 0.001 0.000 0.329 184 F C -0.312 175.478 175.800 -0.016 0.000 1.064 184 F CA -0.561 57.435 58.000 -0.008 0.000 0.986 184 F CB 2.130 41.144 39.000 0.023 0.000 1.218 184 F HN 0.095 nan 8.300 nan 0.000 0.484 185 Q N 2.138 122.060 119.800 0.203 0.000 2.275 185 Q HA 0.478 4.818 4.340 0.001 0.000 0.258 185 Q C -2.055 173.988 176.000 0.072 0.000 0.960 185 Q CA -0.617 55.244 55.803 0.097 0.000 0.801 185 Q CB 2.348 31.114 28.738 0.047 0.000 1.302 185 Q HN 0.628 nan 8.270 nan 0.000 0.433 186 V N 6.127 126.072 119.914 0.051 0.000 2.439 186 V HA 0.656 4.776 4.120 0.001 0.000 0.282 186 V C -1.381 174.739 176.094 0.043 0.000 1.039 186 V CA -0.259 62.056 62.300 0.025 0.000 0.913 186 V CB 1.047 32.861 31.823 -0.015 0.000 0.983 186 V HN 0.816 nan 8.190 nan 0.000 0.460 187 L N 8.234 129.498 121.223 0.070 0.000 2.409 187 L HA 0.547 4.887 4.340 0.001 0.000 0.272 187 L C -2.472 174.497 176.870 0.166 0.000 0.980 187 L CA -1.950 52.959 54.840 0.115 0.000 0.826 187 L CB 2.637 44.776 42.059 0.133 0.000 1.268 187 L HN 0.471 nan 8.230 nan 0.000 0.407 188 P HA 0.037 nan 4.420 nan 0.000 0.264 188 P C -0.203 177.219 177.300 0.203 0.000 1.183 188 P CA 0.116 63.294 63.100 0.130 0.000 0.763 188 P CB 0.777 32.529 31.700 0.086 0.000 0.807 189 G N 2.714 111.647 108.800 0.223 0.000 2.416 189 G HA2 0.252 4.212 3.960 0.001 0.000 0.324 189 G HA3 0.252 4.212 3.960 0.001 0.000 0.324 189 G C 0.533 175.517 174.900 0.140 0.000 1.194 189 G CA -0.827 44.437 45.100 0.272 0.000 0.922 189 G HN 0.289 nan 8.290 nan 0.000 0.467 190 R N 1.031 121.581 120.500 0.084 0.000 2.416 190 R HA -0.031 4.310 4.340 0.001 0.000 0.207 190 R C 0.210 176.539 176.300 0.048 0.000 1.220 190 R CA 0.845 56.969 56.100 0.040 0.000 1.194 190 R CB 0.124 30.422 30.300 -0.003 0.000 0.892 190 R HN 0.629 nan 8.270 nan 0.000 0.481 191 D N -1.296 119.156 120.400 0.087 0.000 2.582 191 D HA 0.038 4.678 4.640 0.001 0.000 0.246 191 D C 0.137 176.469 176.300 0.053 0.000 1.334 191 D CA -0.449 53.594 54.000 0.070 0.000 0.805 191 D CB 0.395 41.253 40.800 0.097 0.000 1.087 191 D HN -0.199 nan 8.370 nan 0.000 0.499 192 K N -0.413 120.018 120.400 0.052 0.000 3.445 192 K HA -0.175 4.145 4.320 0.001 0.000 0.316 192 K C 0.358 176.963 176.600 0.009 0.000 1.278 192 K CA 0.703 57.008 56.287 0.030 0.000 0.976 192 K CB -1.533 30.976 32.500 0.015 0.000 1.238 192 K HN 0.372 nan 8.250 nan 0.000 0.430 193 M N 0.607 120.213 119.600 0.011 0.000 2.226 193 M HA 0.236 4.717 4.480 0.001 0.000 0.324 193 M C 0.809 177.030 176.300 -0.132 0.000 1.112 193 M CA -0.031 55.205 55.300 -0.107 0.000 1.176 193 M CB 0.374 32.866 32.600 -0.179 0.000 1.430 193 M HN 0.034 nan 8.290 nan 0.000 0.462 194 L N 1.795 122.854 121.223 -0.273 0.000 2.325 194 L HA 0.421 4.762 4.340 0.001 0.000 0.278 194 L C -1.427 175.175 176.870 -0.446 0.000 1.023 194 L CA -0.662 54.059 54.840 -0.198 0.000 0.811 194 L CB 1.463 43.457 42.059 -0.108 0.000 1.249 194 L HN 0.542 nan 8.230 nan 0.000 0.431 195 Y N 1.433 121.722 120.300 -0.019 0.000 2.338 195 Y HA 0.396 4.946 4.550 0.000 0.000 0.333 195 Y C -0.057 175.771 175.900 -0.120 0.000 0.968 195 Y CA -0.763 57.285 58.100 -0.087 0.000 1.123 195 Y CB 2.224 40.606 38.460 -0.131 0.000 1.165 195 Y HN 0.220 nan 8.280 nan 0.000 0.452 196 V N 2.808 122.720 119.914 -0.003 0.000 2.370 196 V HA 0.912 5.033 4.120 0.001 0.000 0.283 196 V C -0.528 175.577 176.094 0.019 0.000 1.023 196 V CA -0.510 61.786 62.300 -0.007 0.000 0.857 196 V CB 0.809 32.588 31.823 -0.072 0.000 0.985 196 V HN 0.854 nan 8.190 nan 0.000 0.443 197 A N 6.007 128.851 122.820 0.039 0.000 2.252 197 A HA 0.911 5.232 4.320 0.001 0.000 0.309 197 A C 0.355 177.979 177.584 0.067 0.000 1.285 197 A CA 0.050 52.074 52.037 -0.023 0.000 0.900 197 A CB 0.638 19.591 19.000 -0.078 0.000 1.157 197 A HN 1.974 nan 8.150 nan 0.000 0.536 198 A N 1.931 124.768 122.820 0.028 0.000 2.294 198 A HA 0.607 4.928 4.320 0.001 0.000 0.330 198 A C 0.487 178.013 177.584 -0.097 0.000 1.133 198 A CA -0.562 51.482 52.037 0.012 0.000 0.836 198 A CB 0.756 19.837 19.000 0.135 0.000 1.190 198 A HN 0.836 nan 8.150 nan 0.000 0.492 199 Q N -0.259 119.450 119.800 -0.152 0.000 2.356 199 Q HA 0.117 4.457 4.340 0.001 0.000 0.205 199 Q C -0.532 175.408 176.000 -0.100 0.000 0.901 199 Q CA 0.613 56.337 55.803 -0.132 0.000 0.938 199 Q CB 0.076 28.718 28.738 -0.159 0.000 1.081 199 Q HN 0.865 nan 8.270 nan 0.000 0.517 200 N N -2.370 116.282 118.700 -0.079 0.000 3.185 200 N HA 0.021 4.762 4.740 0.001 0.000 0.238 200 N C -0.138 175.365 175.510 -0.012 0.000 1.451 200 N CA -0.569 52.452 53.050 -0.049 0.000 0.888 200 N CB 0.527 38.980 38.487 -0.057 0.000 1.413 200 N HN -0.328 nan 8.380 nan 0.000 0.511 201 E N 0.158 120.357 120.200 -0.001 0.000 2.118 201 E HA -0.213 4.138 4.350 0.001 0.000 0.195 201 E C 1.322 177.950 176.600 0.046 0.000 0.992 201 E CA 1.121 57.533 56.400 0.021 0.000 0.804 201 E CB -0.108 29.603 29.700 0.019 0.000 0.741 201 E HN 0.624 nan 8.360 nan 0.000 0.458 202 R N 0.766 121.287 120.500 0.035 0.000 2.062 202 R HA -0.138 4.203 4.340 0.001 0.000 0.231 202 R C 1.875 178.254 176.300 0.131 0.000 1.136 202 R CA 1.698 57.834 56.100 0.060 0.000 0.948 202 R CB -0.007 30.304 30.300 0.018 0.000 0.845 202 R HN 0.011 nan 8.270 nan 0.000 0.430 203 D N -0.241 120.225 120.400 0.109 0.000 2.126 203 D HA -0.176 4.464 4.640 0.001 0.000 0.190 203 D C 1.802 178.344 176.300 0.403 0.000 1.001 203 D CA 2.115 56.273 54.000 0.264 0.000 0.841 203 D CB -0.717 40.102 40.800 0.031 0.000 0.949 203 D HN 0.271 nan 8.370 nan 0.000 0.446 204 T N 1.119 115.812 114.554 0.233 0.000 2.624 204 T HA -0.225 4.126 4.350 0.001 0.000 0.266 204 T C 1.927 176.716 174.700 0.147 0.000 1.050 204 T CA 1.058 63.259 62.100 0.170 0.000 1.163 204 T CB -0.486 68.429 68.868 0.079 0.000 0.861 204 T HN 0.020 nan 8.240 nan 0.000 0.443 205 L N -0.830 120.481 121.223 0.147 0.000 2.093 205 L HA 0.077 4.417 4.340 0.001 0.000 0.208 205 L C 2.075 179.028 176.870 0.138 0.000 1.085 205 L CA 1.340 56.247 54.840 0.112 0.000 0.755 205 L CB -0.831 41.292 42.059 0.106 0.000 0.904 205 L HN 0.448 nan 8.230 nan 0.000 0.435 206 W N -0.064 121.259 121.300 0.038 0.000 2.380 206 W HA -0.183 4.477 4.660 0.001 0.000 0.317 206 W C 2.498 178.995 176.519 -0.037 0.000 1.196 206 W CA 2.357 59.720 57.345 0.029 0.000 1.307 206 W CB -0.474 29.040 29.460 0.090 0.000 1.157 206 W HN 0.162 nan 8.180 nan 0.000 0.483 207 A N 0.749 123.649 122.820 0.134 0.000 1.869 207 A HA -0.317 4.004 4.320 0.001 0.000 0.218 207 A C 1.958 179.372 177.584 -0.284 0.000 1.203 207 A CA 2.574 54.451 52.037 -0.266 0.000 0.638 207 A CB -1.117 17.757 19.000 -0.210 0.000 0.831 207 A HN 0.341 nan 8.150 nan 0.000 0.450 208 R N -0.912 119.509 120.500 -0.132 0.000 2.139 208 R HA -0.206 4.134 4.340 0.001 0.000 0.243 208 R C 2.406 178.607 176.300 -0.166 0.000 1.145 208 R CA 1.897 57.926 56.100 -0.119 0.000 0.976 208 R CB -0.335 29.936 30.300 -0.048 0.000 0.866 208 R HN 0.746 nan 8.270 nan 0.000 0.449 209 Q N -0.354 119.311 119.800 -0.224 0.000 2.016 209 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 209 Q C 1.809 177.623 176.000 -0.310 0.000 0.978 209 Q CA 2.077 57.729 55.803 -0.253 0.000 0.833 209 Q CB -0.167 28.374 28.738 -0.329 0.000 0.895 209 Q HN 0.182 nan 8.270 nan 0.000 0.427 210 V N 1.028 120.646 119.914 -0.493 0.000 2.255 210 V HA -0.291 3.829 4.120 0.001 0.000 0.247 210 V C 2.435 178.362 176.094 -0.278 0.000 1.051 210 V CA 1.969 63.985 62.300 -0.474 0.000 1.018 210 V CB -0.894 30.498 31.823 -0.718 0.000 0.641 210 V HN 0.426 nan 8.190 nan 0.000 0.445 211 L N 0.375 121.431 121.223 -0.277 0.000 2.051 211 L HA -0.279 4.062 4.340 0.001 0.000 0.214 211 L C 2.709 179.568 176.870 -0.019 0.000 1.076 211 L CA 2.023 56.788 54.840 -0.125 0.000 0.758 211 L CB -1.030 40.950 42.059 -0.132 0.000 0.890 211 L HN 0.429 nan 8.230 nan 0.000 0.433 212 A N -0.366 122.407 122.820 -0.078 0.000 1.968 212 A HA -0.141 4.179 4.320 0.001 0.000 0.217 212 A C 2.403 179.961 177.584 -0.043 0.000 1.169 212 A CA 1.048 53.053 52.037 -0.053 0.000 0.638 212 A CB -0.368 18.593 19.000 -0.065 0.000 0.812 212 A HN 0.317 nan 8.150 nan 0.000 0.446 213 R N -1.008 119.455 120.500 -0.060 0.000 2.073 213 R HA -0.067 4.274 4.340 0.001 0.000 0.229 213 R C 1.817 178.107 176.300 -0.017 0.000 1.120 213 R CA 1.093 57.161 56.100 -0.052 0.000 0.967 213 R CB -0.285 29.963 30.300 -0.085 0.000 0.862 213 R HN 0.481 nan 8.270 nan 0.000 0.436 214 G N 0.061 108.893 108.800 0.055 0.000 3.448 214 G HA2 -0.052 3.908 3.960 0.001 0.000 0.261 214 G HA3 -0.052 3.908 3.960 0.001 0.000 0.261 214 G C -0.378 174.451 174.900 -0.119 0.000 1.173 214 G CA -0.329 44.814 45.100 0.072 0.000 0.835 214 G HN 0.194 nan 8.290 nan 0.000 0.534 215 D N -0.770 119.585 120.400 -0.075 0.000 2.740 215 D HA -0.201 4.439 4.640 0.001 0.000 0.231 215 D C -0.026 176.129 176.300 -0.241 0.000 1.194 215 D CA 0.700 54.617 54.000 -0.138 0.000 0.673 215 D CB -0.844 39.864 40.800 -0.154 0.000 0.995 215 D HN 0.558 nan 8.370 nan 0.000 0.411 216 Y N -0.656 119.588 120.300 -0.094 0.000 2.467 216 Y HA 0.054 4.604 4.550 0.001 0.000 0.250 216 Y C 1.931 177.769 175.900 -0.103 0.000 1.155 216 Y CA 0.203 58.243 58.100 -0.099 0.000 1.249 216 Y CB 0.435 38.825 38.460 -0.117 0.000 1.146 216 Y HN 0.132 nan 8.280 nan 0.000 0.524 217 D N -0.292 120.132 120.400 0.040 0.000 2.371 217 D HA -0.088 4.553 4.640 0.001 0.000 0.234 217 D C 0.930 177.212 176.300 -0.030 0.000 1.049 217 D CA 0.547 54.542 54.000 -0.008 0.000 0.907 217 D CB 0.192 40.979 40.800 -0.021 0.000 0.891 217 D HN 0.232 nan 8.370 nan 0.000 0.531 218 K N 0.230 120.610 120.400 -0.034 0.000 2.354 218 K HA 0.097 4.417 4.320 0.001 0.000 0.194 218 K C 0.378 176.949 176.600 -0.049 0.000 1.045 218 K CA 0.206 56.467 56.287 -0.043 0.000 1.026 218 K CB 0.290 32.761 32.500 -0.047 0.000 0.866 218 K HN 0.141 nan 8.250 nan 0.000 0.530 219 N N -0.103 118.570 118.700 -0.046 0.000 2.143 219 N HA 0.156 4.896 4.740 0.001 0.000 0.222 219 N C -0.743 174.706 175.510 -0.102 0.000 1.264 219 N CA -0.057 52.958 53.050 -0.059 0.000 0.897 219 N CB 1.614 40.084 38.487 -0.028 0.000 1.092 219 N HN 0.023 nan 8.380 nan 0.000 0.516 220 A N 0.565 123.318 122.820 -0.112 0.000 2.427 220 A HA 0.729 5.050 4.320 0.001 0.000 0.298 220 A C -0.865 176.597 177.584 -0.203 0.000 1.036 220 A CA -0.669 51.261 52.037 -0.178 0.000 0.701 220 A CB 1.635 20.574 19.000 -0.103 0.000 1.250 220 A HN 0.029 nan 8.150 nan 0.000 0.412 221 R N 1.204 121.522 120.500 -0.304 0.000 2.670 221 R HA 0.616 4.957 4.340 0.001 0.000 0.289 221 R C -1.143 175.098 176.300 -0.099 0.000 0.965 221 R CA -0.752 55.239 56.100 -0.181 0.000 0.899 221 R CB 2.350 32.553 30.300 -0.160 0.000 1.173 221 R HN 0.500 nan 8.270 nan 0.000 0.456 222 V N 4.707 124.591 119.914 -0.050 0.000 2.567 222 V HA 0.451 4.571 4.120 0.001 0.000 0.289 222 V C 0.424 176.516 176.094 -0.004 0.000 1.049 222 V CA -0.428 61.856 62.300 -0.025 0.000 0.969 222 V CB 1.244 33.053 31.823 -0.024 0.000 0.995 222 V HN 0.641 nan 8.190 nan 0.000 0.471 223 I N 1.998 122.542 120.570 -0.043 0.000 3.042 223 I HA 0.886 5.056 4.170 0.001 0.000 0.310 223 I C -0.834 175.179 176.117 -0.174 0.000 1.117 223 I CA -0.833 60.391 61.300 -0.126 0.000 1.003 223 I CB 2.681 40.526 38.000 -0.258 0.000 1.228 223 I HN 0.723 nan 8.210 nan 0.000 0.443 224 N N 0.305 118.864 118.700 -0.235 0.000 2.708 224 N HA 0.232 4.972 4.740 0.001 0.000 0.257 224 N C -0.040 175.236 175.510 -0.390 0.000 1.373 224 N CA -0.844 52.050 53.050 -0.260 0.000 0.843 224 N CB 1.345 39.756 38.487 -0.127 0.000 1.503 224 N HN 0.814 nan 8.380 nan 0.000 0.504 225 E N -0.082 119.910 120.200 -0.347 0.000 2.085 225 E HA -0.237 4.113 4.350 0.001 0.000 0.194 225 E C 0.487 177.030 176.600 -0.096 0.000 0.994 225 E CA 1.567 57.793 56.400 -0.291 0.000 0.801 225 E CB -0.063 29.637 29.700 -0.000 0.000 0.743 225 E HN 0.543 nan 8.360 nan 0.000 0.453 226 N N 0.879 119.545 118.700 -0.058 0.000 2.051 226 N HA -0.162 4.578 4.740 0.001 0.000 0.192 226 N C 1.676 177.180 175.510 -0.009 0.000 1.049 226 N CA 1.354 54.403 53.050 -0.002 0.000 0.845 226 N CB -0.492 37.998 38.487 0.005 0.000 1.031 226 N HN 0.257 nan 8.380 nan 0.000 0.425 227 E N 0.653 120.829 120.200 -0.041 0.000 2.086 227 E HA -0.198 4.153 4.350 0.001 0.000 0.200 227 E C 1.658 178.240 176.600 -0.029 0.000 1.012 227 E CA 0.996 57.380 56.400 -0.028 0.000 0.812 227 E CB 0.021 29.698 29.700 -0.038 0.000 0.743 227 E HN 0.341 nan 8.360 nan 0.000 0.453 228 E N 0.605 120.748 120.200 -0.095 0.000 2.031 228 E HA -0.150 4.201 4.350 0.001 0.000 0.193 228 E C 1.865 178.493 176.600 0.046 0.000 0.994 228 E CA 0.566 56.927 56.400 -0.065 0.000 0.800 228 E CB -0.443 29.113 29.700 -0.240 0.000 0.752 228 E HN 0.274 nan 8.360 nan 0.000 0.447 229 N N 1.064 119.823 118.700 0.098 0.000 2.094 229 N HA -0.185 4.556 4.740 0.001 0.000 0.191 229 N C 1.753 177.339 175.510 0.127 0.000 1.023 229 N CA 1.173 54.312 53.050 0.150 0.000 0.857 229 N CB -0.108 38.489 38.487 0.182 0.000 1.013 229 N HN 0.210 nan 8.380 nan 0.000 0.426 230 K N 0.849 121.306 120.400 0.094 0.000 2.002 230 K HA -0.125 4.195 4.320 0.001 0.000 0.209 230 K C 2.193 178.850 176.600 0.095 0.000 1.048 230 K CA 0.935 57.279 56.287 0.095 0.000 0.930 230 K CB -0.187 32.355 32.500 0.069 0.000 0.714 230 K HN 0.120 nan 8.250 nan 0.000 0.438 231 R N 0.936 121.475 120.500 0.066 0.000 2.094 231 R HA -0.177 4.163 4.340 0.001 0.000 0.239 231 R C 2.019 178.362 176.300 0.073 0.000 1.137 231 R CA 1.715 57.852 56.100 0.060 0.000 0.943 231 R CB -0.188 30.126 30.300 0.023 0.000 0.850 231 R HN 0.094 nan 8.270 nan 0.000 0.433 232 I N 0.699 121.292 120.570 0.038 0.000 2.614 232 I HA -0.137 4.034 4.170 0.001 0.000 0.258 232 I C 2.076 178.271 176.117 0.130 0.000 1.189 232 I CA 1.149 62.449 61.300 0.000 0.000 1.462 232 I CB -1.004 36.920 38.000 -0.126 0.000 1.092 232 I HN 0.163 nan 8.210 nan 0.000 0.442 233 S N 0.449 116.250 115.700 0.169 0.000 2.406 233 S HA 0.061 4.532 4.470 0.001 0.000 0.224 233 S C 2.026 176.775 174.600 0.247 0.000 1.030 233 S CA 0.273 58.623 58.200 0.249 0.000 0.958 233 S CB 0.168 63.543 63.200 0.292 0.000 0.811 233 S HN 0.218 nan 8.310 nan 0.000 0.489 234 I N 0.394 121.091 120.570 0.211 0.000 2.194 234 I HA -0.206 3.964 4.170 0.001 0.000 0.246 234 I C 1.985 178.259 176.117 0.261 0.000 1.093 234 I CA 1.154 62.574 61.300 0.200 0.000 1.355 234 I CB -1.413 36.687 38.000 0.167 0.000 1.046 234 I HN 0.426 nan 8.210 nan 0.000 0.413 235 W N 2.015 123.365 121.300 0.084 0.000 2.026 235 W HA -0.213 4.447 4.660 0.001 0.000 0.304 235 W C 2.598 179.227 176.519 0.183 0.000 1.075 235 W CA 1.805 59.209 57.345 0.099 0.000 1.074 235 W CB -1.005 28.447 29.460 -0.014 0.000 1.161 235 W HN -0.024 nan 8.180 nan 0.000 0.475 236 L N 0.770 122.220 121.223 0.378 0.000 2.274 236 L HA -0.409 3.931 4.340 0.001 0.000 0.220 236 L C 1.921 178.897 176.870 0.177 0.000 1.088 236 L CA 1.942 56.921 54.840 0.232 0.000 0.801 236 L CB -1.201 40.983 42.059 0.209 0.000 0.891 236 L HN 0.158 nan 8.230 nan 0.000 0.444 237 D N -0.971 119.537 120.400 0.179 0.000 2.228 237 D HA -0.133 4.507 4.640 0.001 0.000 0.203 237 D C 1.976 178.308 176.300 0.053 0.000 0.988 237 D CA 1.709 55.787 54.000 0.130 0.000 0.864 237 D CB -0.026 40.849 40.800 0.125 0.000 0.928 237 D HN 0.462 nan 8.370 nan 0.000 0.469 238 T N -1.149 113.413 114.554 0.014 0.000 3.348 238 T HA 0.005 4.355 4.350 0.001 0.000 0.233 238 T C 1.337 175.899 174.700 -0.229 0.000 0.960 238 T CA -0.061 61.974 62.100 -0.108 0.000 1.343 238 T CB -0.530 68.286 68.868 -0.087 0.000 1.068 238 T HN -0.011 nan 8.240 nan 0.000 0.410 239 Y N 0.284 120.286 120.300 -0.496 0.000 2.680 239 Y HA 0.178 4.728 4.550 0.001 0.000 0.303 239 Y C 0.088 175.701 175.900 -0.478 0.000 1.166 239 Y CA 0.042 57.782 58.100 -0.598 0.000 1.344 239 Y CB -0.408 37.412 38.460 -1.067 0.000 1.002 239 Y HN 0.332 nan 8.280 nan 0.000 0.537 240 Y N -1.332 118.899 120.300 -0.116 0.000 3.095 240 Y HA 0.195 4.745 4.550 0.001 0.000 0.230 240 Y C -2.183 173.735 175.900 0.030 0.000 0.855 240 Y CA -1.750 56.335 58.100 -0.024 0.000 1.133 240 Y CB 0.740 39.211 38.460 0.019 0.000 1.205 240 Y HN -0.095 nan 8.280 nan 0.000 0.609 241 P HA 0.016 nan 4.420 nan 0.000 0.249 241 P C 0.181 177.554 177.300 0.122 0.000 1.229 241 P CA 0.794 63.964 63.100 0.117 0.000 0.788 241 P CB 0.656 32.382 31.700 0.044 0.000 1.072 242 Q N 0.369 120.244 119.800 0.125 0.000 2.354 242 Q HA 0.285 4.625 4.340 0.001 0.000 0.372 242 Q C -0.710 175.378 176.000 0.146 0.000 0.923 242 Q CA -0.504 55.365 55.803 0.110 0.000 1.123 242 Q CB 0.502 29.279 28.738 0.066 0.000 1.298 242 Q HN 0.168 nan 8.270 nan 0.000 0.419 243 L N 0.896 122.244 121.223 0.208 0.000 2.313 243 L HA 0.630 4.970 4.340 0.001 0.000 0.283 243 L C -0.710 176.308 176.870 0.247 0.000 1.013 243 L CA -0.725 54.254 54.840 0.231 0.000 0.816 243 L CB 1.644 43.860 42.059 0.262 0.000 1.236 243 L HN 0.168 nan 8.230 nan 0.000 0.419 244 A N 6.259 129.149 122.820 0.117 0.000 2.506 244 A HA 0.552 4.873 4.320 0.001 0.000 0.320 244 A C -0.972 176.583 177.584 -0.047 0.000 1.424 244 A CA -0.320 51.712 52.037 -0.009 0.000 1.044 244 A CB -0.734 18.222 19.000 -0.072 0.000 1.140 244 A HN 0.750 nan 8.150 nan 0.000 0.538 245 Y N -0.171 119.994 120.300 -0.224 0.000 2.698 245 Y HA 0.771 5.321 4.550 0.001 0.000 0.332 245 Y C -0.176 175.545 175.900 -0.298 0.000 1.119 245 Y CA -1.153 56.787 58.100 -0.268 0.000 1.109 245 Y CB 0.817 39.176 38.460 -0.168 0.000 1.308 245 Y HN 0.302 nan 8.280 nan 0.000 0.499 246 Y N 0.055 120.467 120.300 0.187 0.000 2.763 246 Y HA 0.544 5.094 4.550 0.001 0.000 0.230 246 Y C 0.595 176.680 175.900 0.309 0.000 1.030 246 Y CA -0.040 58.195 58.100 0.224 0.000 1.462 246 Y CB 0.497 39.203 38.460 0.410 0.000 1.299 246 Y HN 0.589 nan 8.280 nan 0.000 0.491 247 R N -0.499 120.340 120.500 0.565 0.000 2.709 247 R HA 0.458 4.798 4.340 0.001 0.000 0.270 247 R C -2.323 174.100 176.300 0.205 0.000 1.038 247 R CA -0.585 55.739 56.100 0.372 0.000 0.872 247 R CB 1.123 31.531 30.300 0.180 0.000 1.259 247 R HN 0.120 nan 8.270 nan 0.000 0.473 248 I N 3.190 123.828 120.570 0.113 0.000 2.321 248 I HA 0.335 4.505 4.170 0.001 0.000 0.291 248 I C -0.263 175.732 176.117 -0.204 0.000 0.998 248 I CA -0.804 60.410 61.300 -0.143 0.000 1.227 248 I CB 1.155 39.001 38.000 -0.256 0.000 1.368 248 I HN 0.395 nan 8.210 nan 0.000 0.466 249 H N 5.843 124.667 119.070 -0.410 0.000 2.511 249 H HA 0.300 4.856 4.556 0.001 0.000 0.346 249 H C -0.414 174.628 175.328 -0.477 0.000 1.128 249 H CA -0.691 55.138 56.048 -0.366 0.000 1.342 249 H CB 0.916 30.413 29.762 -0.442 0.000 1.470 249 H HN 0.467 nan 8.280 nan 0.000 0.546 250 F N 0.189 120.142 119.950 0.005 0.000 2.814 250 F HA 0.130 4.658 4.527 0.001 0.000 0.326 250 F C 1.027 176.804 175.800 -0.038 0.000 1.159 250 F CA -0.394 57.599 58.000 -0.012 0.000 1.234 250 F CB 0.248 39.235 39.000 -0.021 0.000 1.016 250 F HN 0.417 nan 8.300 nan 0.000 0.510 251 D N 0.017 120.448 120.400 0.051 0.000 2.158 251 D HA -0.174 4.466 4.640 0.001 0.000 0.197 251 D C 0.954 177.269 176.300 0.024 0.000 0.995 251 D CA 1.341 55.342 54.000 0.002 0.000 0.846 251 D CB 0.155 40.921 40.800 -0.056 0.000 0.941 251 D HN 0.114 nan 8.370 nan 0.000 0.456 252 E N -0.171 120.049 120.200 0.033 0.000 2.141 252 E HA 0.101 4.451 4.350 0.001 0.000 0.259 252 E C -1.855 174.802 176.600 0.094 0.000 0.883 252 E CA -2.043 54.386 56.400 0.048 0.000 0.744 252 E CB 1.839 31.554 29.700 0.025 0.000 1.150 252 E HN -0.003 nan 8.360 nan 0.000 0.420 253 P HA -0.126 nan 4.420 nan 0.000 0.220 253 P C 0.797 178.283 177.300 0.310 0.000 1.148 253 P CA 0.891 64.166 63.100 0.293 0.000 0.803 253 P CB 0.317 32.104 31.700 0.146 0.000 0.782 254 R N -0.054 120.556 120.500 0.184 0.000 2.237 254 R HA 0.027 4.368 4.340 0.001 0.000 0.219 254 R C 1.585 177.919 176.300 0.057 0.000 1.080 254 R CA 0.745 56.928 56.100 0.138 0.000 0.995 254 R CB -0.303 30.050 30.300 0.088 0.000 0.875 254 R HN 0.149 nan 8.270 nan 0.000 0.462 255 K N 1.038 121.459 120.400 0.035 0.000 2.842 255 K HA 0.257 4.577 4.320 0.001 0.000 0.176 255 K C -2.710 173.843 176.600 -0.079 0.000 1.080 255 K CA -2.094 54.179 56.287 -0.023 0.000 0.954 255 K CB 1.253 33.746 32.500 -0.012 0.000 1.203 255 K HN -0.179 nan 8.250 nan 0.000 0.611 256 P HA -0.017 nan 4.420 nan 0.000 0.268 256 P C -0.750 176.391 177.300 -0.265 0.000 1.204 256 P CA -0.288 62.585 63.100 -0.378 0.000 0.768 256 P CB 0.958 32.328 31.700 -0.549 0.000 0.842 257 V N 4.689 124.447 119.914 -0.260 0.000 2.427 257 V HA 0.356 4.476 4.120 0.001 0.000 0.286 257 V C -0.265 175.770 176.094 -0.098 0.000 1.034 257 V CA -0.318 61.916 62.300 -0.110 0.000 0.893 257 V CB 0.798 32.594 31.823 -0.045 0.000 0.982 257 V HN 0.372 nan 8.190 nan 0.000 0.452 258 F N 4.830 124.698 119.950 -0.136 0.000 2.427 258 F HA 0.599 5.127 4.527 0.001 0.000 0.348 258 F C -0.906 174.982 175.800 0.145 0.000 1.125 258 F CA -2.099 55.849 58.000 -0.086 0.000 0.989 258 F CB 1.169 40.109 39.000 -0.099 0.000 1.165 258 F HN 0.459 nan 8.300 nan 0.000 0.442 259 W N 7.447 128.650 121.300 -0.162 0.000 2.322 259 W HA 0.574 5.234 4.660 0.000 0.000 0.307 259 W C -1.096 175.269 176.519 -0.256 0.000 1.220 259 W CA -0.812 56.410 57.345 -0.204 0.000 1.210 259 W CB 1.000 30.345 29.460 -0.191 0.000 1.223 259 W HN 0.274 nan 8.180 nan 0.000 0.511 260 L N 2.034 123.246 121.223 -0.019 0.000 2.350 260 L HA 0.388 4.728 4.340 0.001 0.000 0.260 260 L C 0.249 177.181 176.870 0.103 0.000 1.015 260 L CA -0.780 54.027 54.840 -0.054 0.000 0.821 260 L CB 2.075 43.994 42.059 -0.234 0.000 1.370 260 L HN 0.233 nan 8.230 nan 0.000 0.416 261 S N 0.989 116.708 115.700 0.032 0.000 2.488 261 S HA 0.182 4.652 4.470 0.001 0.000 0.278 261 S C 1.231 175.820 174.600 -0.017 0.000 1.259 261 S CA -0.093 58.133 58.200 0.043 0.000 1.061 261 S CB 0.349 63.462 63.200 -0.145 0.000 0.910 261 S HN 0.665 nan 8.310 nan 0.000 0.491 262 R N 3.703 124.193 120.500 -0.017 0.000 2.070 262 R HA -0.148 4.192 4.340 0.001 0.000 0.233 262 R C 1.966 178.249 176.300 -0.028 0.000 1.137 262 R CA 2.108 58.188 56.100 -0.034 0.000 0.945 262 R CB -0.443 29.832 30.300 -0.041 0.000 0.845 262 R HN 0.710 nan 8.270 nan 0.000 0.430 263 Q N 0.419 120.203 119.800 -0.027 0.000 1.967 263 Q HA -0.164 4.176 4.340 0.001 0.000 0.210 263 Q C 1.793 177.778 176.000 -0.024 0.000 1.005 263 Q CA 2.252 58.042 55.803 -0.022 0.000 0.862 263 Q CB -0.115 28.611 28.738 -0.019 0.000 0.939 263 Q HN 0.245 nan 8.270 nan 0.000 0.417 264 R N 0.528 121.003 120.500 -0.041 0.000 2.404 264 R HA 0.116 4.457 4.340 0.001 0.000 0.236 264 R C -0.461 175.827 176.300 -0.020 0.000 1.044 264 R CA -0.079 56.003 56.100 -0.030 0.000 1.133 264 R CB -0.413 29.861 30.300 -0.043 0.000 1.142 264 R HN 0.101 nan 8.270 nan 0.000 0.512 265 N N 0.350 119.039 118.700 -0.019 0.000 2.414 265 N HA 0.009 4.749 4.740 0.001 0.000 0.256 265 N C -0.137 175.376 175.510 0.006 0.000 1.029 265 N CA -0.127 52.919 53.050 -0.007 0.000 0.948 265 N CB 1.086 39.563 38.487 -0.017 0.000 1.102 265 N HN 0.074 nan 8.380 nan 0.000 0.496 266 T N 1.376 115.942 114.554 0.020 0.000 3.242 266 T HA 0.380 4.730 4.350 0.001 0.000 0.253 266 T C 0.163 174.884 174.700 0.035 0.000 0.946 266 T CA -0.455 61.659 62.100 0.024 0.000 0.944 266 T CB -0.605 68.278 68.868 0.025 0.000 1.122 266 T HN 0.322 nan 8.240 nan 0.000 0.546 267 M N 2.014 121.634 119.600 0.034 0.000 2.535 267 M HA 0.496 4.977 4.480 0.001 0.000 0.314 267 M C -0.115 176.204 176.300 0.032 0.000 1.153 267 M CA -0.859 54.468 55.300 0.045 0.000 0.924 267 M CB 2.636 35.273 32.600 0.062 0.000 1.710 267 M HN 0.377 nan 8.290 nan 0.000 0.451 268 S N 0.631 116.352 115.700 0.036 0.000 2.586 268 S HA 0.240 4.711 4.470 0.001 0.000 0.274 268 S C 0.725 175.342 174.600 0.029 0.000 1.281 268 S CA -0.891 57.325 58.200 0.028 0.000 1.035 268 S CB 1.431 64.648 63.200 0.028 0.000 0.962 268 S HN 0.879 nan 8.310 nan 0.000 0.512 269 K N 1.147 121.559 120.400 0.020 0.000 2.304 269 K HA -0.226 4.094 4.320 0.001 0.000 0.204 269 K C 1.489 178.104 176.600 0.025 0.000 1.044 269 K CA 1.587 57.885 56.287 0.018 0.000 0.932 269 K CB -0.151 32.356 32.500 0.012 0.000 0.735 269 K HN 0.512 nan 8.250 nan 0.000 0.468 270 K N 0.702 121.119 120.400 0.029 0.000 2.243 270 K HA -0.004 4.316 4.320 0.001 0.000 0.201 270 K C 1.090 177.719 176.600 0.049 0.000 1.051 270 K CA 1.154 57.461 56.287 0.033 0.000 0.970 270 K CB 0.365 32.882 32.500 0.028 0.000 0.755 270 K HN 0.307 nan 8.250 nan 0.000 0.465 271 E N -0.519 119.717 120.200 0.060 0.000 2.452 271 E HA 0.078 4.429 4.350 0.001 0.000 0.197 271 E C 1.269 177.930 176.600 0.102 0.000 1.022 271 E CA -0.061 56.395 56.400 0.093 0.000 0.890 271 E CB 0.314 30.078 29.700 0.108 0.000 0.918 271 E HN 0.144 nan 8.360 nan 0.000 0.496 272 L N 1.561 122.823 121.223 0.064 0.000 1.961 272 L HA -0.186 4.155 4.340 0.001 0.000 0.209 272 L C 2.677 179.576 176.870 0.048 0.000 1.075 272 L CA 1.677 56.544 54.840 0.046 0.000 0.749 272 L CB -0.873 41.201 42.059 0.024 0.000 0.890 272 L HN 0.202 nan 8.230 nan 0.000 0.433 273 E N 0.346 120.569 120.200 0.039 0.000 2.301 273 E HA -0.229 4.121 4.350 0.001 0.000 0.202 273 E C 1.976 178.606 176.600 0.050 0.000 1.017 273 E CA 1.709 58.129 56.400 0.034 0.000 0.831 273 E CB -0.503 29.213 29.700 0.026 0.000 0.742 273 E HN 0.349 nan 8.360 nan 0.000 0.491 274 V N 1.019 120.980 119.914 0.078 0.000 2.379 274 V HA -0.206 3.915 4.120 0.001 0.000 0.245 274 V C 2.320 178.510 176.094 0.161 0.000 1.044 274 V CA 1.605 63.976 62.300 0.118 0.000 1.036 274 V CB -0.361 31.547 31.823 0.141 0.000 0.664 274 V HN 0.287 nan 8.190 nan 0.000 0.453 275 L N 0.152 121.461 121.223 0.143 0.000 2.049 275 L HA -0.031 4.309 4.340 0.001 0.000 0.203 275 L C 2.559 179.441 176.870 0.020 0.000 1.074 275 L CA 2.253 57.135 54.840 0.070 0.000 0.749 275 L CB -0.698 41.286 42.059 -0.124 0.000 0.907 275 L HN 0.284 nan 8.230 nan 0.000 0.439 276 S N -1.250 114.462 115.700 0.019 0.000 2.484 276 S HA -0.262 4.208 4.470 0.001 0.000 0.250 276 S C 1.906 176.486 174.600 -0.034 0.000 0.995 276 S CA 1.729 59.926 58.200 -0.004 0.000 0.967 276 S CB -0.282 62.924 63.200 0.009 0.000 0.752 276 S HN 0.669 nan 8.310 nan 0.000 0.517 277 Q N 0.661 120.457 119.800 -0.006 0.000 2.387 277 Q HA 0.314 4.654 4.340 0.001 0.000 0.208 277 Q C 1.946 177.921 176.000 -0.042 0.000 0.935 277 Q CA 1.092 56.885 55.803 -0.017 0.000 0.891 277 Q CB -0.101 28.649 28.738 0.020 0.000 1.007 277 Q HN 0.433 nan 8.270 nan 0.000 0.548 278 K N 0.053 120.460 120.400 0.012 0.000 2.439 278 K HA 0.050 4.370 4.320 0.001 0.000 0.197 278 K C 1.752 178.173 176.600 -0.299 0.000 1.041 278 K CA 0.272 56.547 56.287 -0.020 0.000 0.970 278 K CB 0.133 32.803 32.500 0.284 0.000 0.773 278 K HN 0.216 nan 8.250 nan 0.000 0.479 279 L N 0.116 121.170 121.223 -0.281 0.000 1.988 279 L HA -0.143 4.197 4.340 0.001 0.000 0.207 279 L C 2.555 179.191 176.870 -0.391 0.000 1.071 279 L CA 1.097 55.684 54.840 -0.422 0.000 0.744 279 L CB -0.477 41.371 42.059 -0.352 0.000 0.893 279 L HN 0.142 nan 8.230 nan 0.000 0.433 280 R N 0.143 120.474 120.500 -0.282 0.000 2.178 280 R HA -0.284 4.056 4.340 0.001 0.000 0.257 280 R C 2.184 178.317 176.300 -0.278 0.000 1.163 280 R CA 1.823 57.767 56.100 -0.260 0.000 0.981 280 R CB -0.300 29.898 30.300 -0.170 0.000 0.878 280 R HN 0.446 nan 8.270 nan 0.000 0.454 281 A N 0.139 122.800 122.820 -0.265 0.000 1.969 281 A HA -0.075 4.245 4.320 0.001 0.000 0.218 281 A C 2.039 179.428 177.584 -0.326 0.000 1.169 281 A CA 0.939 52.827 52.037 -0.248 0.000 0.635 281 A CB -0.207 18.681 19.000 -0.186 0.000 0.810 281 A HN 0.323 nan 8.150 nan 0.000 0.445 282 L N -1.462 119.477 121.223 -0.474 0.000 2.418 282 L HA 0.157 4.498 4.340 0.001 0.000 0.218 282 L C 0.867 177.479 176.870 -0.429 0.000 1.125 282 L CA 0.363 54.905 54.840 -0.497 0.000 0.835 282 L CB -0.050 41.574 42.059 -0.726 0.000 0.953 282 L HN 0.333 nan 8.230 nan 0.000 0.454 283 M N 0.384 119.688 119.600 -0.494 0.000 2.808 283 M HA 0.211 4.691 4.480 0.001 0.000 0.225 283 M C -1.592 174.231 176.300 -0.794 0.000 1.103 283 M CA -1.540 53.311 55.300 -0.748 0.000 0.982 283 M CB 1.118 33.249 32.600 -0.782 0.000 1.314 283 M HN -0.222 nan 8.290 nan 0.000 0.505 284 P HA -0.222 nan 4.420 nan 0.000 0.218 284 P C 0.597 177.750 177.300 -0.245 0.000 1.147 284 P CA 1.822 64.744 63.100 -0.296 0.000 0.827 284 P CB -0.379 31.283 31.700 -0.065 0.000 0.778 285 Y N -1.759 118.380 120.300 -0.267 0.000 2.511 285 Y HA 0.553 5.103 4.550 0.001 0.000 0.279 285 Y C 1.039 176.897 175.900 -0.071 0.000 1.157 285 Y CA -0.797 57.231 58.100 -0.120 0.000 1.300 285 Y CB -0.947 37.422 38.460 -0.151 0.000 1.052 285 Y HN -0.164 nan 8.280 nan 0.000 0.529 286 A N 1.081 123.684 122.820 -0.362 0.000 2.290 286 A HA 0.350 4.671 4.320 0.001 0.000 0.310 286 A C 0.125 177.630 177.584 -0.132 0.000 1.202 286 A CA -0.539 51.376 52.037 -0.203 0.000 0.837 286 A CB 0.481 19.284 19.000 -0.329 0.000 1.139 286 A HN 0.276 nan 8.150 nan 0.000 0.509 287 D N 1.211 121.574 120.400 -0.061 0.000 2.092 287 D HA -0.016 4.625 4.640 0.001 0.000 0.203 287 D C 0.830 177.090 176.300 -0.067 0.000 0.978 287 D CA 2.158 56.128 54.000 -0.049 0.000 0.861 287 D CB -0.221 40.567 40.800 -0.019 0.000 1.005 287 D HN 0.604 nan 8.370 nan 0.000 0.450 288 S N 0.311 115.974 115.700 -0.062 0.000 2.707 288 S HA 0.461 4.932 4.470 0.001 0.000 0.312 288 S C -0.454 174.096 174.600 -0.082 0.000 1.116 288 S CA -0.938 57.224 58.200 -0.064 0.000 1.078 288 S CB 1.888 65.065 63.200 -0.038 0.000 0.997 288 S HN -0.075 nan 8.310 nan 0.000 0.477 289 V N 4.971 124.819 119.914 -0.110 0.000 2.341 289 V HA 0.137 4.257 4.120 0.001 0.000 0.248 289 V C 1.055 177.114 176.094 -0.059 0.000 1.107 289 V CA -0.486 61.738 62.300 -0.126 0.000 1.069 289 V CB -0.968 30.748 31.823 -0.178 0.000 1.177 289 V HN 0.961 nan 8.190 nan 0.000 0.492 290 N N 4.720 123.397 118.700 -0.038 0.000 2.415 290 N HA 0.201 4.941 4.740 0.001 0.000 0.248 290 N C -0.864 174.678 175.510 0.053 0.000 1.271 290 N CA -0.016 53.036 53.050 0.004 0.000 0.913 290 N CB 1.175 39.666 38.487 0.006 0.000 1.129 290 N HN 0.406 nan 8.380 nan 0.000 0.444 291 I N 0.981 121.583 120.570 0.054 0.000 2.498 291 I HA 0.245 4.416 4.170 0.001 0.000 0.290 291 I C -0.226 175.908 176.117 0.027 0.000 1.032 291 I CA -0.217 61.121 61.300 0.063 0.000 1.073 291 I CB 2.110 40.135 38.000 0.042 0.000 1.251 291 I HN 0.400 nan 8.210 nan 0.000 0.426 292 T N 6.568 121.137 114.554 0.024 0.000 2.824 292 T HA 0.596 4.946 4.350 0.001 0.000 0.282 292 T C -0.404 174.227 174.700 -0.116 0.000 0.993 292 T CA -0.531 61.546 62.100 -0.037 0.000 0.967 292 T CB 1.066 69.922 68.868 -0.019 0.000 0.960 292 T HN 0.230 nan 8.240 nan 0.000 0.441 293 L N 3.968 125.116 121.223 -0.125 0.000 2.326 293 L HA 0.551 4.891 4.340 0.001 0.000 0.278 293 L C -0.082 176.666 176.870 -0.203 0.000 1.092 293 L CA -0.626 54.137 54.840 -0.129 0.000 0.810 293 L CB 0.774 42.784 42.059 -0.082 0.000 1.153 293 L HN 0.336 nan 8.230 nan 0.000 0.439 294 M N 2.344 121.831 119.600 -0.189 0.000 2.465 294 M HA 0.271 4.751 4.480 0.001 0.000 0.316 294 M C -0.833 175.396 176.300 -0.118 0.000 1.121 294 M CA -0.774 54.354 55.300 -0.286 0.000 0.934 294 M CB 1.840 34.120 32.600 -0.533 0.000 1.692 294 M HN 0.345 nan 8.290 nan 0.000 0.444 295 D N 2.010 122.336 120.400 -0.123 0.000 2.393 295 D HA 0.115 4.755 4.640 0.001 0.000 0.232 295 D C 0.392 176.664 176.300 -0.047 0.000 1.192 295 D CA 0.126 54.089 54.000 -0.060 0.000 0.882 295 D CB 0.664 41.434 40.800 -0.051 0.000 1.038 295 D HN 0.404 nan 8.370 nan 0.000 0.499 296 D N 2.478 122.866 120.400 -0.021 0.000 2.244 296 D HA -0.193 4.448 4.640 0.001 0.000 0.197 296 D C 1.957 178.313 176.300 0.093 0.000 1.006 296 D CA 1.006 54.999 54.000 -0.011 0.000 0.888 296 D CB 0.284 41.060 40.800 -0.040 0.000 0.912 296 D HN 0.297 nan 8.370 nan 0.000 0.452 297 V N 0.365 120.307 119.914 0.048 0.000 2.453 297 V HA -0.193 3.928 4.120 0.001 0.000 0.247 297 V C 2.396 178.501 176.094 0.019 0.000 1.048 297 V CA 1.967 64.300 62.300 0.056 0.000 1.049 297 V CB -0.803 31.043 31.823 0.038 0.000 0.672 297 V HN 0.261 nan 8.190 nan 0.000 0.457 298 T N 0.726 115.265 114.554 -0.025 0.000 2.777 298 T HA -0.134 4.216 4.350 0.001 0.000 0.266 298 T C 2.149 176.722 174.700 -0.211 0.000 1.040 298 T CA 1.444 63.517 62.100 -0.045 0.000 1.141 298 T CB -0.546 68.328 68.868 0.010 0.000 0.868 298 T HN 0.528 nan 8.240 nan 0.000 0.444 299 A N 2.006 124.557 122.820 -0.448 0.000 1.884 299 A HA -0.017 4.303 4.320 0.001 0.000 0.219 299 A C 2.718 180.097 177.584 -0.341 0.000 1.197 299 A CA 2.307 53.772 52.037 -0.954 0.000 0.637 299 A CB -1.361 17.346 19.000 -0.488 0.000 0.827 299 A HN 0.574 nan 8.150 nan 0.000 0.450 300 A N -0.851 121.959 122.820 -0.016 0.000 1.898 300 A HA 0.183 4.503 4.320 0.001 0.000 0.216 300 A C 2.476 180.071 177.584 0.018 0.000 1.181 300 A CA 1.902 53.987 52.037 0.080 0.000 0.620 300 A CB -1.484 17.617 19.000 0.168 0.000 0.819 300 A HN 0.833 nan 8.150 nan 0.000 0.442 301 G N -0.657 108.149 108.800 0.009 0.000 2.491 301 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 301 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 301 G C 1.602 176.506 174.900 0.007 0.000 1.180 301 G CA 1.102 46.215 45.100 0.022 0.000 0.774 301 G HN 0.628 nan 8.290 nan 0.000 0.562 302 Q N 0.057 119.875 119.800 0.029 0.000 2.224 302 Q HA 0.079 4.419 4.340 0.001 0.000 0.203 302 Q C 2.983 179.065 176.000 0.137 0.000 0.970 302 Q CA 0.863 56.748 55.803 0.137 0.000 0.865 302 Q CB -0.173 28.732 28.738 0.279 0.000 0.922 302 Q HN 0.509 nan 8.270 nan 0.000 0.445 303 A N 1.319 124.107 122.820 -0.052 0.000 1.873 303 A HA -0.212 4.108 4.320 0.001 0.000 0.215 303 A C 1.826 179.063 177.584 -0.578 0.000 1.186 303 A CA 1.287 53.074 52.037 -0.417 0.000 0.616 303 A CB -0.310 18.096 19.000 -0.991 0.000 0.823 303 A HN 0.293 nan 8.150 nan 0.000 0.442 304 E N -0.251 119.664 120.200 -0.476 0.000 2.031 304 E HA -0.139 4.212 4.350 0.001 0.000 0.193 304 E C 2.403 178.845 176.600 -0.263 0.000 0.994 304 E CA 0.995 57.170 56.400 -0.374 0.000 0.800 304 E CB -0.331 29.366 29.700 -0.004 0.000 0.752 304 E HN 0.581 nan 8.360 nan 0.000 0.447 305 A N 1.277 124.030 122.820 -0.111 0.000 1.917 305 A HA -0.192 4.128 4.320 0.001 0.000 0.219 305 A C 2.437 179.939 177.584 -0.137 0.000 1.182 305 A CA 2.050 54.049 52.037 -0.062 0.000 0.633 305 A CB -1.395 17.613 19.000 0.014 0.000 0.819 305 A HN 0.394 nan 8.150 nan 0.000 0.448 306 G N -0.358 108.361 108.800 -0.134 0.000 2.446 306 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 306 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 306 G C 1.371 175.714 174.900 -0.929 0.000 1.168 306 G CA 1.234 46.127 45.100 -0.345 0.000 0.771 306 G HN 0.338 nan 8.290 nan 0.000 0.551 307 L N 0.660 121.391 121.223 -0.820 0.000 2.017 307 L HA -0.002 4.339 4.340 0.001 0.000 0.208 307 L C 2.795 179.434 176.870 -0.384 0.000 1.073 307 L CA 1.679 56.105 54.840 -0.690 0.000 0.745 307 L CB -1.086 40.563 42.059 -0.684 0.000 0.894 307 L HN 0.238 nan 8.230 nan 0.000 0.432 308 K N -0.928 119.323 120.400 -0.249 0.000 2.002 308 K HA -0.195 4.126 4.320 0.001 0.000 0.209 308 K C 2.063 178.595 176.600 -0.114 0.000 1.048 308 K CA 1.280 57.511 56.287 -0.092 0.000 0.930 308 K CB -0.207 32.278 32.500 -0.024 0.000 0.714 308 K HN 0.338 nan 8.250 nan 0.000 0.438 309 Q N 0.497 120.211 119.800 -0.144 0.000 2.118 309 Q HA -0.285 4.055 4.340 0.001 0.000 0.211 309 Q C 1.893 177.812 176.000 -0.135 0.000 0.998 309 Q CA 1.808 57.541 55.803 -0.117 0.000 0.872 309 Q CB -0.100 28.571 28.738 -0.111 0.000 0.925 309 Q HN 0.199 nan 8.270 nan 0.000 0.414 310 Q N -1.128 118.532 119.800 -0.232 0.000 2.365 310 Q HA 0.247 4.587 4.340 0.001 0.000 0.203 310 Q C -0.426 175.493 176.000 -0.136 0.000 0.929 310 Q CA 0.503 56.182 55.803 -0.207 0.000 0.948 310 Q CB 0.411 28.933 28.738 -0.360 0.000 1.043 310 Q HN 0.416 nan 8.270 nan 0.000 0.505 311 A N 0.106 122.864 122.820 -0.103 0.000 2.519 311 A HA -0.193 4.127 4.320 0.001 0.000 0.297 311 A C -0.743 176.820 177.584 -0.034 0.000 1.472 311 A CA 0.617 52.625 52.037 -0.048 0.000 0.739 311 A CB -2.061 16.921 19.000 -0.031 0.000 1.096 311 A HN 0.324 nan 8.150 nan 0.000 0.414 312 L N 1.351 122.553 121.223 -0.036 0.000 2.342 312 L HA 0.501 4.842 4.340 0.001 0.000 0.276 312 L C -2.009 174.932 176.870 0.118 0.000 0.997 312 L CA -2.143 52.704 54.840 0.012 0.000 0.838 312 L CB 1.979 44.019 42.059 -0.031 0.000 1.224 312 L HN 0.266 nan 8.230 nan 0.000 0.416 313 P HA 0.154 nan 4.420 nan 0.000 0.271 313 P C -1.491 175.934 177.300 0.208 0.000 1.216 313 P CA 0.108 63.288 63.100 0.135 0.000 0.771 313 P CB 0.579 32.309 31.700 0.051 0.000 0.864 314 Y N -0.860 119.466 120.300 0.044 0.000 2.655 314 Y HA 0.709 5.259 4.550 0.001 0.000 0.336 314 Y C -1.335 174.606 175.900 0.068 0.000 1.154 314 Y CA -1.265 56.883 58.100 0.082 0.000 1.055 314 Y CB 1.043 39.589 38.460 0.144 0.000 1.295 314 Y HN 0.363 nan 8.280 nan 0.000 0.465 315 S N 2.319 118.033 115.700 0.022 0.000 2.647 315 S HA 0.459 4.930 4.470 0.001 0.000 0.300 315 S C -1.206 173.388 174.600 -0.010 0.000 1.129 315 S CA -0.860 57.258 58.200 -0.137 0.000 1.029 315 S CB 0.986 64.121 63.200 -0.109 0.000 1.007 315 S HN 0.902 nan 8.310 nan 0.000 0.484 316 R N 3.026 123.477 120.500 -0.083 0.000 2.539 316 R HA 0.394 4.734 4.340 0.001 0.000 0.275 316 R C -0.647 175.487 176.300 -0.277 0.000 1.077 316 R CA -0.280 55.634 56.100 -0.310 0.000 1.097 316 R CB 0.398 30.562 30.300 -0.227 0.000 1.018 316 R HN 0.612 nan 8.270 nan 0.000 0.483 317 R N 3.487 123.777 120.500 -0.349 0.000 2.721 317 R HA 0.211 4.551 4.340 0.001 0.000 0.272 317 R C -0.923 175.301 176.300 -0.127 0.000 1.721 317 R CA -0.690 55.295 56.100 -0.191 0.000 1.325 317 R CB 0.857 31.056 30.300 -0.167 0.000 1.271 317 R HN 0.683 nan 8.270 nan 0.000 0.556 318 N N 2.649 121.279 118.700 -0.117 0.000 2.441 318 N HA 0.055 4.795 4.740 0.001 0.000 0.251 318 N C 0.509 176.035 175.510 0.027 0.000 1.242 318 N CA 0.566 53.562 53.050 -0.089 0.000 0.898 318 N CB 0.765 39.194 38.487 -0.098 0.000 1.100 318 N HN 0.659 nan 8.380 nan 0.000 0.443 319 H N -1.226 117.768 119.070 -0.126 0.000 4.070 319 H HA 0.349 4.905 4.556 0.001 0.000 0.383 319 H C 0.311 175.604 175.328 -0.060 0.000 1.444 319 H CA -0.738 55.257 56.048 -0.088 0.000 1.063 319 H CB 0.523 30.230 29.762 -0.093 0.000 1.398 319 H HN -0.008 nan 8.280 nan 0.000 0.826 320 K N 0.145 120.533 120.400 -0.020 0.000 1.965 320 K HA 0.019 4.339 4.320 0.001 0.000 0.214 320 K C 2.157 178.655 176.600 -0.171 0.000 1.042 320 K CA 1.570 57.842 56.287 -0.026 0.000 0.950 320 K CB -0.954 31.618 32.500 0.120 0.000 0.733 320 K HN 0.720 nan 8.250 nan 0.000 0.441 321 G N -0.107 108.563 108.800 -0.217 0.000 2.430 321 G HA2 0.123 4.083 3.960 0.001 0.000 0.216 321 G HA3 0.123 4.083 3.960 0.001 0.000 0.216 321 G C 0.812 175.564 174.900 -0.247 0.000 1.146 321 G CA 1.106 46.136 45.100 -0.116 0.000 0.793 321 G HN 0.573 nan 8.290 nan 0.000 0.537 322 G N -1.580 106.716 108.800 -0.839 0.000 2.593 322 G HA2 0.385 4.346 3.960 0.001 0.000 0.103 322 G HA3 0.385 4.346 3.960 0.001 0.000 0.103 322 G C -1.701 172.627 174.900 -0.954 0.000 1.103 322 G CA 0.226 44.657 45.100 -1.116 0.000 1.109 322 G HN 0.546 nan 8.290 nan 0.000 0.516 323 V N 0.585 120.146 119.914 -0.588 0.000 2.769 323 V HA 0.758 4.878 4.120 0.001 0.000 0.312 323 V C -0.286 175.726 176.094 -0.136 0.000 1.061 323 V CA -0.554 61.564 62.300 -0.303 0.000 0.931 323 V CB 1.801 33.374 31.823 -0.417 0.000 1.010 323 V HN 0.781 nan 8.190 nan 0.000 0.433 324 T N 3.411 117.844 114.554 -0.202 0.000 2.823 324 T HA 0.673 5.023 4.350 0.001 0.000 0.279 324 T C -0.907 173.553 174.700 -0.400 0.000 0.998 324 T CA -0.089 61.885 62.100 -0.210 0.000 0.994 324 T CB 0.846 69.609 68.868 -0.175 0.000 0.960 324 T HN 0.309 nan 8.240 nan 0.000 0.448 325 F N 1.896 121.704 119.950 -0.238 0.000 2.411 325 F HA 0.492 5.020 4.527 0.001 0.000 0.352 325 F C 0.008 175.822 175.800 0.023 0.000 1.123 325 F CA -0.984 56.943 58.000 -0.122 0.000 1.044 325 F CB 1.384 40.197 39.000 -0.311 0.000 1.135 325 F HN 0.193 nan 8.300 nan 0.000 0.461 326 V N 5.588 125.618 119.914 0.193 0.000 2.333 326 V HA 0.307 4.427 4.120 0.001 0.000 0.274 326 V C 0.304 176.538 176.094 0.233 0.000 1.028 326 V CA -0.778 61.621 62.300 0.164 0.000 0.851 326 V CB 0.901 32.764 31.823 0.067 0.000 1.000 326 V HN 0.538 nan 8.190 nan 0.000 0.456 327 I N 4.986 125.698 120.570 0.237 0.000 2.452 327 I HA 0.204 4.375 4.170 0.001 0.000 0.287 327 I C 0.539 176.740 176.117 0.141 0.000 1.079 327 I CA 0.334 61.764 61.300 0.218 0.000 1.387 327 I CB 0.765 38.874 38.000 0.183 0.000 1.404 327 I HN 0.697 nan 8.210 nan 0.000 0.522 328 Q N 3.486 123.359 119.800 0.122 0.000 2.633 328 Q HA 0.778 5.118 4.340 0.001 0.000 0.208 328 Q C 0.046 176.079 176.000 0.055 0.000 1.010 328 Q CA -0.250 55.594 55.803 0.069 0.000 0.982 328 Q CB 1.645 30.408 28.738 0.040 0.000 1.334 328 Q HN 0.834 nan 8.270 nan 0.000 0.508 329 G N -0.519 108.302 108.800 0.034 0.000 2.758 329 G HA2 0.062 4.022 3.960 0.001 0.000 0.686 329 G HA3 0.062 4.022 3.960 0.001 0.000 0.686 329 G C -0.831 174.084 174.900 0.024 0.000 1.389 329 G CA -0.622 44.493 45.100 0.025 0.000 0.845 329 G HN 0.772 nan 8.290 nan 0.000 0.572 330 A N 0.527 123.357 122.820 0.017 0.000 2.454 330 A HA 0.638 4.959 4.320 0.001 0.000 0.260 330 A C 0.524 178.118 177.584 0.017 0.000 1.106 330 A CA 0.226 52.272 52.037 0.016 0.000 0.780 330 A CB 0.099 19.106 19.000 0.011 0.000 1.044 330 A HN 1.244 nan 8.150 nan 0.000 0.498 331 L N 2.813 124.047 121.223 0.019 0.000 2.341 331 L HA 0.349 4.689 4.340 0.001 0.000 0.278 331 L C 0.024 176.904 176.870 0.016 0.000 1.005 331 L CA -0.867 53.984 54.840 0.019 0.000 0.818 331 L CB 1.701 43.775 42.059 0.025 0.000 1.259 331 L HN 0.710 nan 8.230 nan 0.000 0.418 332 D N 1.199 121.607 120.400 0.013 0.000 2.354 332 D HA -0.009 4.632 4.640 0.001 0.000 0.247 332 D C 0.499 176.806 176.300 0.011 0.000 1.138 332 D CA -0.219 53.787 54.000 0.010 0.000 0.958 332 D CB 1.547 42.352 40.800 0.007 0.000 1.144 332 D HN 0.519 nan 8.370 nan 0.000 0.458 333 D N 0.790 121.195 120.400 0.010 0.000 2.133 333 D HA -0.174 4.466 4.640 0.001 0.000 0.192 333 D C 1.754 178.059 176.300 0.008 0.000 1.001 333 D CA 0.932 54.937 54.000 0.010 0.000 0.844 333 D CB -0.145 40.660 40.800 0.008 0.000 0.944 333 D HN 0.154 nan 8.370 nan 0.000 0.447 334 V N 0.694 120.611 119.914 0.006 0.000 2.427 334 V HA -0.193 3.927 4.120 0.001 0.000 0.248 334 V C 1.868 177.964 176.094 0.004 0.000 1.051 334 V CA 1.819 64.122 62.300 0.004 0.000 1.048 334 V CB -0.145 31.679 31.823 0.002 0.000 0.666 334 V HN 0.205 nan 8.190 nan 0.000 0.456 335 E N -0.387 119.816 120.200 0.005 0.000 2.158 335 E HA -0.127 4.224 4.350 0.001 0.000 0.191 335 E C 2.185 178.790 176.600 0.009 0.000 0.982 335 E CA 1.036 57.439 56.400 0.005 0.000 0.823 335 E CB -0.058 29.646 29.700 0.007 0.000 0.766 335 E HN 0.446 nan 8.360 nan 0.000 0.468 336 I N 1.125 121.703 120.570 0.013 0.000 2.142 336 I HA -0.232 3.938 4.170 0.001 0.000 0.240 336 I C 2.468 178.594 176.117 0.014 0.000 1.078 336 I CA 0.996 62.306 61.300 0.017 0.000 1.343 336 I CB -0.970 37.042 38.000 0.020 0.000 1.046 336 I HN 0.173 nan 8.210 nan 0.000 0.405 337 L N 1.552 122.781 121.223 0.011 0.000 2.012 337 L HA -0.217 4.123 4.340 0.001 0.000 0.210 337 L C 2.941 179.816 176.870 0.010 0.000 1.073 337 L CA 1.913 56.759 54.840 0.010 0.000 0.748 337 L CB -0.718 41.346 42.059 0.008 0.000 0.891 337 L HN 0.296 nan 8.230 nan 0.000 0.431 338 R N -0.220 120.285 120.500 0.009 0.000 2.081 338 R HA -0.143 4.197 4.340 0.001 0.000 0.235 338 R C 2.035 178.351 176.300 0.027 0.000 1.131 338 R CA 1.555 57.662 56.100 0.012 0.000 0.960 338 R CB -0.913 29.386 30.300 -0.001 0.000 0.856 338 R HN 0.369 nan 8.270 nan 0.000 0.436 339 A N 1.908 124.737 122.820 0.015 0.000 1.883 339 A HA -0.133 4.188 4.320 0.001 0.000 0.217 339 A C 2.246 179.827 177.584 -0.004 0.000 1.186 339 A CA 1.377 53.426 52.037 0.019 0.000 0.624 339 A CB -0.413 18.595 19.000 0.013 0.000 0.822 339 A HN 0.296 nan 8.150 nan 0.000 0.444 340 R N -0.200 120.296 120.500 -0.007 0.000 2.091 340 R HA -0.166 4.174 4.340 0.001 0.000 0.238 340 R C 2.249 178.524 176.300 -0.042 0.000 1.136 340 R CA 1.764 57.851 56.100 -0.023 0.000 0.959 340 R CB -1.012 29.290 30.300 0.004 0.000 0.856 340 R HN 0.773 nan 8.270 nan 0.000 0.437 341 Q N -0.426 119.367 119.800 -0.012 0.000 1.993 341 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 341 Q C 1.974 177.949 176.000 -0.041 0.000 0.984 341 Q CA 1.750 57.545 55.803 -0.014 0.000 0.837 341 Q CB -0.305 28.440 28.738 0.011 0.000 0.902 341 Q HN 0.277 nan 8.270 nan 0.000 0.423 342 F N 0.469 120.330 119.950 -0.148 0.000 2.126 342 F HA -0.258 4.269 4.527 0.001 0.000 0.299 342 F C 1.974 177.585 175.800 -0.314 0.000 1.096 342 F CA 1.161 59.044 58.000 -0.194 0.000 1.255 342 F CB -0.111 38.758 39.000 -0.219 0.000 0.997 342 F HN -0.153 nan 8.300 nan 0.000 0.479 343 V N 0.431 119.991 119.914 -0.590 0.000 2.407 343 V HA -0.304 3.816 4.120 0.001 0.000 0.248 343 V C 2.194 177.852 176.094 -0.726 0.000 1.055 343 V CA 2.258 63.959 62.300 -0.998 0.000 1.049 343 V CB -0.683 30.638 31.823 -0.836 0.000 0.662 343 V HN 0.408 nan 8.190 nan 0.000 0.455 344 D N -0.600 119.599 120.400 -0.335 0.000 2.144 344 D HA -0.146 4.494 4.640 0.001 0.000 0.199 344 D C 2.413 178.637 176.300 -0.125 0.000 0.984 344 D CA 1.659 55.590 54.000 -0.114 0.000 0.834 344 D CB 0.175 40.952 40.800 -0.038 0.000 0.955 344 D HN 0.396 nan 8.370 nan 0.000 0.465 345 S N -0.742 114.818 115.700 -0.234 0.000 2.348 345 S HA -0.190 4.281 4.470 0.001 0.000 0.221 345 S C 1.909 176.390 174.600 -0.199 0.000 1.033 345 S CA 0.745 58.827 58.200 -0.196 0.000 1.010 345 S CB -0.431 62.648 63.200 -0.202 0.000 0.891 345 S HN 0.338 nan 8.310 nan 0.000 0.442 346 Y N 0.915 120.890 120.300 -0.542 0.000 2.102 346 Y HA -0.281 4.269 4.550 0.001 0.000 0.280 346 Y C 1.963 177.940 175.900 0.129 0.000 1.178 346 Y CA 2.133 60.071 58.100 -0.270 0.000 1.146 346 Y CB -0.625 37.475 38.460 -0.600 0.000 0.968 346 Y HN 0.436 nan 8.280 nan 0.000 0.504 347 Y N -0.797 119.596 120.300 0.155 0.000 2.333 347 Y HA -0.240 4.310 4.550 0.001 0.000 0.290 347 Y C 2.685 178.627 175.900 0.070 0.000 1.144 347 Y CA 0.717 58.927 58.100 0.183 0.000 1.228 347 Y CB -0.205 38.355 38.460 0.166 0.000 0.985 347 Y HN 0.048 nan 8.280 nan 0.000 0.542 348 R N -0.331 120.249 120.500 0.132 0.000 2.081 348 R HA -0.123 4.218 4.340 0.001 0.000 0.235 348 R C 2.139 178.403 176.300 -0.061 0.000 1.131 348 R CA 1.963 58.078 56.100 0.026 0.000 0.960 348 R CB -0.380 29.895 30.300 -0.043 0.000 0.856 348 R HN 0.256 nan 8.270 nan 0.000 0.436 349 T N -1.051 113.409 114.554 -0.158 0.000 2.735 349 T HA -0.115 4.235 4.350 0.001 0.000 0.256 349 T C 1.123 175.597 174.700 -0.377 0.000 1.042 349 T CA 1.179 63.032 62.100 -0.411 0.000 1.147 349 T CB -0.194 68.343 68.868 -0.552 0.000 0.865 349 T HN 0.408 nan 8.240 nan 0.000 0.421 350 W N 1.303 122.557 121.300 -0.076 0.000 3.114 350 W HA 0.509 5.169 4.660 0.001 0.000 0.279 350 W C 1.417 178.125 176.519 0.316 0.000 1.277 350 W CA 0.172 57.579 57.345 0.104 0.000 1.630 350 W CB -0.245 29.152 29.460 -0.104 0.000 1.087 350 W HN 0.582 nan 8.180 nan 0.000 0.637 351 G N 0.586 109.649 108.800 0.438 0.000 2.855 351 G HA2 -0.068 3.892 3.960 0.001 0.000 0.352 351 G HA3 -0.068 3.892 3.960 0.001 0.000 0.352 351 G C 0.483 175.633 174.900 0.418 0.000 1.415 351 G CA -0.384 44.928 45.100 0.352 0.000 0.871 351 G HN 0.512 nan 8.290 nan 0.000 0.543 352 G N -0.973 107.889 108.800 0.104 0.000 3.805 352 G HA2 0.454 4.415 3.960 0.001 0.000 0.290 352 G HA3 0.454 4.415 3.960 0.001 0.000 0.290 352 G C 0.958 175.931 174.900 0.122 0.000 1.077 352 G CA 0.376 45.493 45.100 0.030 0.000 0.852 352 G HN 0.687 nan 8.290 nan 0.000 0.531 353 R N -0.955 119.639 120.500 0.157 0.000 2.334 353 R HA 0.258 4.599 4.340 0.001 0.000 0.216 353 R C 0.689 177.089 176.300 0.167 0.000 0.905 353 R CA 0.051 56.188 56.100 0.062 0.000 1.064 353 R CB 0.274 30.489 30.300 -0.142 0.000 1.046 353 R HN 0.465 nan 8.270 nan 0.000 0.508 354 Y N -0.511 119.864 120.300 0.125 0.000 3.312 354 Y HA 0.233 4.783 4.550 0.001 0.000 0.180 354 Y C 0.148 176.147 175.900 0.165 0.000 0.891 354 Y CA -0.294 57.871 58.100 0.108 0.000 1.762 354 Y CB 0.545 39.091 38.460 0.143 0.000 1.441 354 Y HN -0.345 nan 8.280 nan 0.000 0.362 355 V N 4.935 124.969 119.914 0.200 0.000 2.555 355 V HA 0.232 4.353 4.120 0.001 0.000 0.286 355 V C -0.557 175.617 176.094 0.134 0.000 1.044 355 V CA -0.259 62.062 62.300 0.036 0.000 1.026 355 V CB 0.893 32.756 31.823 0.067 0.000 0.981 355 V HN 0.295 nan 8.190 nan 0.000 0.480 356 Q N 3.486 123.291 119.800 0.009 0.000 2.387 356 Q HA 0.602 4.942 4.340 0.001 0.000 0.273 356 Q C -1.373 174.576 176.000 -0.085 0.000 1.089 356 Q CA -0.484 55.401 55.803 0.136 0.000 0.824 356 Q CB 2.777 31.591 28.738 0.126 0.000 1.367 356 Q HN 0.577 nan 8.270 nan 0.000 0.443 357 F N 0.185 120.289 119.950 0.257 0.000 2.522 357 F HA 0.791 5.318 4.527 0.001 0.000 0.324 357 F C 0.076 175.970 175.800 0.156 0.000 1.077 357 F CA -0.752 57.352 58.000 0.174 0.000 0.944 357 F CB 2.061 41.096 39.000 0.057 0.000 1.175 357 F HN 0.602 nan 8.300 nan 0.000 0.468 358 A N 2.209 125.212 122.820 0.306 0.000 2.587 358 A HA 0.819 5.139 4.320 0.001 0.000 0.293 358 A C -1.719 175.968 177.584 0.171 0.000 1.087 358 A CA -0.675 51.482 52.037 0.200 0.000 0.692 358 A CB 1.373 20.448 19.000 0.125 0.000 1.291 358 A HN 0.509 nan 8.150 nan 0.000 0.407 359 I N 1.426 122.072 120.570 0.126 0.000 2.336 359 I HA 0.309 4.480 4.170 0.001 0.000 0.292 359 I C 0.711 176.872 176.117 0.073 0.000 0.991 359 I CA -0.215 61.145 61.300 0.100 0.000 1.227 359 I CB 0.895 38.945 38.000 0.082 0.000 1.366 359 I HN 0.860 nan 8.210 nan 0.000 0.466 360 E N 5.579 125.818 120.200 0.066 0.000 2.437 360 E HA 0.197 4.548 4.350 0.001 0.000 0.263 360 E C -1.032 175.590 176.600 0.036 0.000 1.030 360 E CA -0.160 56.266 56.400 0.044 0.000 0.934 360 E CB 0.831 30.554 29.700 0.038 0.000 0.943 360 E HN 0.413 nan 8.360 nan 0.000 0.444 361 L N 3.630 124.868 121.223 0.026 0.000 2.331 361 L HA 0.454 4.795 4.340 0.001 0.000 0.275 361 L C 0.239 177.118 176.870 0.016 0.000 1.022 361 L CA -0.943 53.910 54.840 0.022 0.000 0.812 361 L CB 1.256 43.327 42.059 0.019 0.000 1.257 361 L HN 0.347 nan 8.230 nan 0.000 0.435 362 K N 0.000 120.408 120.400 0.014 0.000 2.780 362 K HA 0.000 4.320 4.320 0.001 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.506 32.500 0.010 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543