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 2f5j_1_A DATA FIRST_RESID 156 DATA SEQUENCE VKVKIPEELK PWLVDDWDLI TRQKQLFYLP AKKNVDSILE DYANYKKSXX DATA SEQUENCE XXXXXXYAVN EVVAGIKEYF NVMLGTQLLY KFERPQYAEI LADHPDAPMS DATA SEQUENCE QVYGAPHLLR LFVRIGAMLA YTPLDEKSLA LLLNYLHDFL KYLAKNSATL DATA SEQUENCE FSASDYEVAP PEYHR 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 156 V HA 0.000 nan 4.120 nan 0.000 0.244 156 V C 0.000 176.095 176.094 0.002 0.000 1.182 156 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 156 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 157 K N 3.074 123.491 120.400 0.029 0.000 2.268 157 K HA 0.567 4.889 4.320 0.003 0.000 0.276 157 K C -0.418 176.252 176.600 0.116 0.000 1.080 157 K CA -0.412 55.912 56.287 0.061 0.000 0.910 157 K CB 2.247 34.784 32.500 0.062 0.000 1.163 157 K HN 0.430 nan 8.250 nan 0.000 0.465 158 V N 4.441 124.424 119.914 0.114 0.000 2.364 158 V HA 0.157 4.279 4.120 0.003 0.000 0.272 158 V C 0.404 176.675 176.094 0.296 0.000 1.036 158 V CA -0.657 61.755 62.300 0.187 0.000 0.880 158 V CB 0.677 32.571 31.823 0.119 0.000 0.991 158 V HN 0.464 nan 8.190 nan 0.000 0.460 159 K N 5.865 126.575 120.400 0.517 0.000 2.262 159 K HA 0.505 4.827 4.320 0.003 0.000 0.282 159 K C -0.470 176.227 176.600 0.162 0.000 1.066 159 K CA -0.321 56.075 56.287 0.183 0.000 0.901 159 K CB 1.500 33.979 32.500 -0.034 0.000 1.089 159 K HN 0.548 nan 8.250 nan 0.000 0.476 160 I N 5.338 125.968 120.570 0.100 0.000 2.496 160 I HA 0.079 4.251 4.170 0.003 0.000 0.285 160 I C -1.889 174.228 176.117 -0.001 0.000 1.080 160 I CA -2.186 59.146 61.300 0.054 0.000 1.404 160 I CB 0.647 38.676 38.000 0.048 0.000 1.403 160 I HN 0.253 nan 8.210 nan 0.000 0.539 161 P HA -0.026 nan 4.420 nan 0.000 0.262 161 P C 0.510 177.789 177.300 -0.035 0.000 1.182 161 P CA 0.004 63.079 63.100 -0.041 0.000 0.761 161 P CB 0.464 32.134 31.700 -0.050 0.000 0.795 162 E N 2.547 122.727 120.200 -0.032 0.000 2.114 162 E HA -0.270 4.082 4.350 0.003 0.000 0.199 162 E C 1.583 178.171 176.600 -0.021 0.000 1.008 162 E CA 1.426 57.811 56.400 -0.026 0.000 0.810 162 E CB -0.310 29.375 29.700 -0.025 0.000 0.739 162 E HN 0.633 nan 8.360 nan 0.000 0.456 163 E N 0.218 120.404 120.200 -0.024 0.000 2.147 163 E HA -0.201 4.151 4.350 0.003 0.000 0.199 163 E C 1.951 178.543 176.600 -0.014 0.000 1.005 163 E CA 0.943 57.332 56.400 -0.017 0.000 0.810 163 E CB -0.045 29.640 29.700 -0.024 0.000 0.736 163 E HN 0.239 nan 8.360 nan 0.000 0.460 164 L N -0.247 120.954 121.223 -0.038 0.000 2.558 164 L HA 0.012 4.354 4.340 0.003 0.000 0.225 164 L C 2.158 179.017 176.870 -0.018 0.000 1.128 164 L CA 0.166 54.968 54.840 -0.062 0.000 0.868 164 L CB 0.021 41.988 42.059 -0.153 0.000 1.006 164 L HN -0.017 nan 8.230 nan 0.000 0.454 165 K N 0.525 120.916 120.400 -0.015 0.000 2.057 165 K HA -0.112 4.210 4.320 0.003 0.000 0.206 165 K C -0.490 176.100 176.600 -0.016 0.000 1.050 165 K CA 1.171 57.446 56.287 -0.021 0.000 0.935 165 K CB -0.927 31.556 32.500 -0.027 0.000 0.715 165 K HN 0.229 nan 8.250 nan 0.000 0.439 166 P HA -0.224 nan 4.420 nan 0.000 0.215 166 P C 0.909 178.231 177.300 0.035 0.000 1.157 166 P CA 0.950 64.062 63.100 0.021 0.000 0.868 166 P CB -0.157 31.570 31.700 0.046 0.000 0.788 167 W N 0.820 122.080 121.300 -0.067 0.000 2.318 167 W HA -0.221 4.442 4.660 0.005 0.000 0.313 167 W C 1.692 178.184 176.519 -0.045 0.000 1.221 167 W CA 1.308 58.609 57.345 -0.073 0.000 1.266 167 W CB -0.955 28.397 29.460 -0.179 0.000 1.150 167 W HN -0.137 nan 8.180 nan 0.000 0.496 168 L N 0.340 121.420 121.223 -0.238 0.000 2.051 168 L HA -0.325 4.017 4.340 0.003 0.000 0.214 168 L C 2.419 179.152 176.870 -0.228 0.000 1.076 168 L CA 1.831 56.526 54.840 -0.242 0.000 0.758 168 L CB -1.273 40.739 42.059 -0.080 0.000 0.890 168 L HN -0.140 nan 8.230 nan 0.000 0.433 169 V N -0.593 119.219 119.914 -0.169 0.000 2.358 169 V HA -0.268 3.854 4.120 0.003 0.000 0.246 169 V C 2.112 178.151 176.094 -0.091 0.000 1.047 169 V CA 1.827 64.082 62.300 -0.075 0.000 1.035 169 V CB -0.504 31.281 31.823 -0.064 0.000 0.658 169 V HN 0.419 nan 8.190 nan 0.000 0.452 170 D N 0.007 120.234 120.400 -0.287 0.000 2.104 170 D HA -0.194 4.448 4.640 0.003 0.000 0.194 170 D C 1.970 177.869 176.300 -0.667 0.000 0.994 170 D CA 1.680 55.433 54.000 -0.411 0.000 0.830 170 D CB -0.442 40.129 40.800 -0.381 0.000 0.959 170 D HN 0.447 nan 8.370 nan 0.000 0.452 171 D N -0.297 119.441 120.400 -1.104 0.000 2.106 171 D HA -0.200 4.442 4.640 0.003 0.000 0.191 171 D C 2.029 178.179 176.300 -0.250 0.000 0.997 171 D CA 1.183 54.710 54.000 -0.788 0.000 0.834 171 D CB -0.484 39.923 40.800 -0.655 0.000 0.956 171 D HN 0.331 nan 8.370 nan 0.000 0.448 172 W N 1.221 122.323 121.300 -0.330 0.000 2.358 172 W HA -0.156 4.506 4.660 0.003 0.000 0.303 172 W C 2.016 178.308 176.519 -0.378 0.000 1.208 172 W CA 2.177 59.289 57.345 -0.388 0.000 1.274 172 W CB -0.705 28.571 29.460 -0.306 0.000 1.138 172 W HN 0.073 nan 8.180 nan 0.000 0.515 173 D N -0.047 120.210 120.400 -0.238 0.000 2.084 173 D HA -0.264 4.378 4.640 0.003 0.000 0.194 173 D C 2.268 178.316 176.300 -0.419 0.000 0.990 173 D CA 2.583 56.336 54.000 -0.411 0.000 0.826 173 D CB -0.476 40.230 40.800 -0.156 0.000 0.971 173 D HN 0.230 nan 8.370 nan 0.000 0.453 174 L N 0.241 121.262 121.223 -0.337 0.000 2.013 174 L HA -0.205 4.137 4.340 0.003 0.000 0.212 174 L C 2.388 179.182 176.870 -0.128 0.000 1.073 174 L CA 0.690 55.382 54.840 -0.248 0.000 0.753 174 L CB -0.441 41.364 42.059 -0.423 0.000 0.890 174 L HN 0.286 nan 8.230 nan 0.000 0.432 175 I N -0.860 119.644 120.570 -0.110 0.000 2.162 175 I HA -0.202 3.970 4.170 0.003 0.000 0.238 175 I C 2.434 178.373 176.117 -0.297 0.000 1.076 175 I CA 1.816 63.121 61.300 0.010 0.000 1.353 175 I CB -1.494 36.602 38.000 0.160 0.000 1.063 175 I HN 0.221 nan 8.210 nan 0.000 0.408 176 T N 0.905 115.083 114.554 -0.627 0.000 3.014 176 T HA 0.036 4.388 4.350 0.003 0.000 0.263 176 T C 2.006 176.293 174.700 -0.688 0.000 1.078 176 T CA 0.811 62.451 62.100 -0.766 0.000 1.135 176 T CB 0.211 68.293 68.868 -1.311 0.000 0.895 176 T HN 0.284 nan 8.240 nan 0.000 0.480 177 R N 0.494 120.598 120.500 -0.659 0.000 2.119 177 R HA 0.243 4.585 4.340 0.003 0.000 0.202 177 R C 2.243 178.355 176.300 -0.314 0.000 1.114 177 R CA 0.304 56.132 56.100 -0.454 0.000 1.089 177 R CB -0.100 29.944 30.300 -0.427 0.000 1.000 177 R HN 0.317 nan 8.270 nan 0.000 0.487 178 Q N 1.121 120.755 119.800 -0.277 0.000 2.432 178 Q HA 0.043 4.385 4.340 0.003 0.000 0.205 178 Q C -0.274 175.646 176.000 -0.132 0.000 0.945 178 Q CA 0.193 55.899 55.803 -0.162 0.000 0.924 178 Q CB 0.410 29.077 28.738 -0.118 0.000 1.016 178 Q HN 0.076 nan 8.270 nan 0.000 0.503 179 K N 0.810 121.045 120.400 -0.275 0.000 3.071 179 K HA -0.197 4.125 4.320 0.003 0.000 0.265 179 K C -0.571 176.121 176.600 0.154 0.000 1.060 179 K CA 0.849 56.907 56.287 -0.380 0.000 0.767 179 K CB -1.844 30.458 32.500 -0.330 0.000 1.241 179 K HN 0.482 nan 8.250 nan 0.000 0.486 180 Q N -0.330 119.578 119.800 0.179 0.000 2.199 180 Q HA 0.593 4.935 4.340 0.003 0.000 0.232 180 Q C -0.118 176.127 176.000 0.408 0.000 0.969 180 Q CA -0.869 55.108 55.803 0.290 0.000 0.925 180 Q CB 0.803 29.703 28.738 0.271 0.000 1.198 180 Q HN 0.023 nan 8.270 nan 0.000 0.494 181 L N 0.440 121.852 121.223 0.316 0.000 2.388 181 L HA 0.398 4.740 4.340 0.003 0.000 0.264 181 L C -0.771 176.206 176.870 0.178 0.000 0.998 181 L CA -0.586 54.404 54.840 0.251 0.000 0.817 181 L CB 1.029 43.075 42.059 -0.021 0.000 1.338 181 L HN 0.524 nan 8.230 nan 0.000 0.414 182 F N 1.926 121.820 119.950 -0.094 0.000 2.538 182 F HA 0.123 4.652 4.527 0.003 0.000 0.371 182 F C 0.093 175.804 175.800 -0.148 0.000 1.087 182 F CA -0.036 57.698 58.000 -0.444 0.000 1.250 182 F CB 0.282 39.130 39.000 -0.254 0.000 1.110 182 F HN 0.479 nan 8.300 nan 0.000 0.570 183 Y N 7.257 127.160 120.300 -0.661 0.000 2.770 183 Y HA 0.278 4.829 4.550 0.003 0.000 0.342 183 Y C -1.336 174.438 175.900 -0.210 0.000 1.221 183 Y CA -0.057 57.806 58.100 -0.395 0.000 1.560 183 Y CB -0.174 38.032 38.460 -0.422 0.000 1.213 183 Y HN 0.503 nan 8.280 nan 0.000 0.525 184 L N 9.334 130.153 121.223 -0.673 0.000 2.342 184 L HA 0.580 4.922 4.340 0.003 0.000 0.271 184 L C -2.046 174.389 176.870 -0.724 0.000 1.008 184 L CA -2.493 52.011 54.840 -0.559 0.000 0.818 184 L CB 1.341 43.155 42.059 -0.408 0.000 1.296 184 L HN 0.592 nan 8.230 nan 0.000 0.427 185 P HA 0.289 nan 4.420 nan 0.000 0.274 185 P C -1.071 176.098 177.300 -0.218 0.000 1.237 185 P CA -0.604 62.266 63.100 -0.383 0.000 0.793 185 P CB 0.760 32.237 31.700 -0.372 0.000 0.977 186 A N 2.430 125.227 122.820 -0.038 0.000 2.488 186 A HA 0.044 4.366 4.320 0.003 0.000 0.249 186 A C 1.382 179.039 177.584 0.121 0.000 1.083 186 A CA -0.160 51.993 52.037 0.193 0.000 0.768 186 A CB -0.240 18.944 19.000 0.307 0.000 1.017 186 A HN 0.517 nan 8.150 nan 0.000 0.496 187 K N 0.392 120.888 120.400 0.161 0.000 2.281 187 K HA -0.122 4.200 4.320 0.003 0.000 0.203 187 K C 0.269 176.918 176.600 0.081 0.000 1.046 187 K CA 1.504 57.857 56.287 0.111 0.000 0.938 187 K CB -0.032 32.521 32.500 0.088 0.000 0.737 187 K HN 0.527 nan 8.250 nan 0.000 0.458 188 K N 1.658 122.122 120.400 0.107 0.000 2.705 188 K HA 0.066 4.388 4.320 0.003 0.000 0.238 188 K C -1.270 175.374 176.600 0.072 0.000 0.996 188 K CA -0.532 55.798 56.287 0.071 0.000 1.007 188 K CB 0.446 32.974 32.500 0.046 0.000 1.206 188 K HN 0.006 nan 8.250 nan 0.000 0.488 189 N N 1.436 120.163 118.700 0.044 0.000 2.413 189 N HA 0.069 4.811 4.740 0.003 0.000 0.266 189 N C 0.769 176.271 175.510 -0.012 0.000 1.238 189 N CA -0.547 52.512 53.050 0.015 0.000 0.972 189 N CB 0.256 38.746 38.487 0.005 0.000 1.210 189 N HN 0.063 nan 8.380 nan 0.000 0.547 190 V N 0.068 119.934 119.914 -0.080 0.000 2.407 190 V HA -0.224 3.898 4.120 0.003 0.000 0.248 190 V C 1.495 177.568 176.094 -0.035 0.000 1.055 190 V CA 1.980 64.200 62.300 -0.134 0.000 1.049 190 V CB -0.766 30.801 31.823 -0.426 0.000 0.662 190 V HN 0.626 nan 8.190 nan 0.000 0.455 191 D N 0.589 120.980 120.400 -0.016 0.000 2.104 191 D HA -0.151 4.491 4.640 0.003 0.000 0.194 191 D C 2.458 178.784 176.300 0.043 0.000 0.994 191 D CA 2.012 56.023 54.000 0.017 0.000 0.830 191 D CB -0.348 40.466 40.800 0.023 0.000 0.959 191 D HN 0.609 nan 8.370 nan 0.000 0.452 192 S N 0.452 116.179 115.700 0.044 0.000 2.383 192 S HA -0.107 4.365 4.470 0.003 0.000 0.227 192 S C 2.320 176.978 174.600 0.097 0.000 1.026 192 S CA 0.512 58.748 58.200 0.061 0.000 0.981 192 S CB -0.663 62.567 63.200 0.050 0.000 0.818 192 S HN 0.226 nan 8.310 nan 0.000 0.472 193 I N 1.638 122.274 120.570 0.110 0.000 2.179 193 I HA -0.162 4.010 4.170 0.003 0.000 0.242 193 I C 2.523 178.806 176.117 0.277 0.000 1.088 193 I CA 1.249 62.666 61.300 0.196 0.000 1.357 193 I CB -0.460 37.658 38.000 0.198 0.000 1.051 193 I HN 0.273 nan 8.210 nan 0.000 0.409 194 L N 0.272 121.624 121.223 0.215 0.000 2.043 194 L HA -0.277 4.065 4.340 0.003 0.000 0.212 194 L C 2.631 179.608 176.870 0.177 0.000 1.075 194 L CA 1.670 56.622 54.840 0.187 0.000 0.752 194 L CB -0.619 41.471 42.059 0.053 0.000 0.891 194 L HN 0.357 nan 8.230 nan 0.000 0.432 195 E N 0.119 120.390 120.200 0.120 0.000 2.047 195 E HA -0.246 4.106 4.350 0.003 0.000 0.191 195 E C 1.728 178.383 176.600 0.092 0.000 0.987 195 E CA 1.404 57.856 56.400 0.087 0.000 0.799 195 E CB 0.100 29.838 29.700 0.064 0.000 0.752 195 E HN 0.397 nan 8.360 nan 0.000 0.449 196 D N -0.194 120.280 120.400 0.122 0.000 2.133 196 D HA -0.219 4.423 4.640 0.003 0.000 0.192 196 D C 1.706 178.041 176.300 0.058 0.000 1.001 196 D CA 1.242 55.324 54.000 0.138 0.000 0.844 196 D CB -0.509 40.428 40.800 0.228 0.000 0.944 196 D HN 0.318 nan 8.370 nan 0.000 0.447 197 Y N 1.264 121.441 120.300 -0.204 0.000 2.200 197 Y HA -0.117 4.436 4.550 0.005 0.000 0.290 197 Y C 2.214 178.060 175.900 -0.091 0.000 1.137 197 Y CA 1.664 59.480 58.100 -0.473 0.000 1.163 197 Y CB -0.485 37.800 38.460 -0.291 0.000 0.988 197 Y HN -0.049 nan 8.280 nan 0.000 0.518 198 A N 0.778 123.530 122.820 -0.114 0.000 1.902 198 A HA -0.218 4.104 4.320 0.003 0.000 0.217 198 A C 2.072 179.566 177.584 -0.149 0.000 1.181 198 A CA 1.876 53.809 52.037 -0.173 0.000 0.623 198 A CB -0.776 18.205 19.000 -0.032 0.000 0.818 198 A HN 0.633 nan 8.150 nan 0.000 0.443 199 N N -1.152 117.514 118.700 -0.057 0.000 2.084 199 N HA -0.191 4.551 4.740 0.003 0.000 0.190 199 N C 1.659 177.155 175.510 -0.024 0.000 1.030 199 N CA 1.813 54.850 53.050 -0.021 0.000 0.849 199 N CB -0.730 37.776 38.487 0.032 0.000 1.012 199 N HN 0.690 nan 8.380 nan 0.000 0.423 200 Y N 2.257 122.473 120.300 -0.141 0.000 2.207 200 Y HA -0.158 4.393 4.550 0.002 0.000 0.287 200 Y C 1.896 177.701 175.900 -0.159 0.000 1.156 200 Y CA 1.563 59.598 58.100 -0.109 0.000 1.182 200 Y CB 0.026 38.447 38.460 -0.065 0.000 0.979 200 Y HN -0.154 nan 8.280 nan 0.000 0.521 201 K N 0.768 120.912 120.400 -0.428 0.000 2.076 201 K HA -0.052 4.270 4.320 0.003 0.000 0.204 201 K C 1.930 178.365 176.600 -0.275 0.000 1.051 201 K CA 1.413 57.427 56.287 -0.454 0.000 0.949 201 K CB -0.315 31.905 32.500 -0.467 0.000 0.726 201 K HN 0.382 nan 8.250 nan 0.000 0.443 202 K N 1.217 121.501 120.400 -0.195 0.000 1.967 202 K HA -0.064 4.258 4.320 0.003 0.000 0.212 202 K C 0.891 177.432 176.600 -0.098 0.000 1.044 202 K CA 0.992 57.208 56.287 -0.117 0.000 0.942 202 K CB -0.360 32.092 32.500 -0.081 0.000 0.726 202 K HN 0.324 nan 8.250 nan 0.000 0.440 213 A N 1.712 123.769 122.820 -1.271 0.000 1.898 213 A HA 0.014 4.336 4.320 0.003 0.000 0.216 213 A C 1.916 179.018 177.584 -0.804 0.000 1.181 213 A CA 2.527 53.888 52.037 -1.127 0.000 0.620 213 A CB -1.088 17.133 19.000 -1.298 0.000 0.819 213 A HN 0.416 nan 8.150 nan 0.000 0.442 214 V N 1.458 120.975 119.914 -0.663 0.000 2.282 214 V HA -0.322 3.800 4.120 0.003 0.000 0.249 214 V C 2.305 178.278 176.094 -0.201 0.000 1.057 214 V CA 2.196 64.273 62.300 -0.371 0.000 1.032 214 V CB -1.065 30.632 31.823 -0.210 0.000 0.645 214 V HN 0.573 nan 8.190 nan 0.000 0.447 215 N N -0.036 118.560 118.700 -0.173 0.000 2.084 215 N HA -0.162 4.580 4.740 0.003 0.000 0.190 215 N C 1.842 177.300 175.510 -0.087 0.000 1.030 215 N CA 1.439 54.435 53.050 -0.089 0.000 0.849 215 N CB -0.320 38.139 38.487 -0.047 0.000 1.012 215 N HN 0.515 nan 8.380 nan 0.000 0.423 216 E N 1.048 121.171 120.200 -0.129 0.000 2.031 216 E HA -0.083 4.269 4.350 0.003 0.000 0.193 216 E C 2.328 178.862 176.600 -0.110 0.000 0.994 216 E CA 0.531 56.873 56.400 -0.097 0.000 0.800 216 E CB -0.613 29.026 29.700 -0.101 0.000 0.752 216 E HN 0.108 nan 8.360 nan 0.000 0.447 217 V N 1.423 121.229 119.914 -0.179 0.000 2.252 217 V HA -0.268 3.854 4.120 0.003 0.000 0.249 217 V C 2.651 178.682 176.094 -0.104 0.000 1.056 217 V CA 1.819 64.035 62.300 -0.140 0.000 1.022 217 V CB -0.826 30.915 31.823 -0.138 0.000 0.641 217 V HN 0.054 nan 8.190 nan 0.000 0.445 218 V N 0.123 119.998 119.914 -0.065 0.000 2.295 218 V HA -0.246 3.876 4.120 0.003 0.000 0.246 218 V C 2.737 178.798 176.094 -0.054 0.000 1.049 218 V CA 2.019 64.283 62.300 -0.062 0.000 1.024 218 V CB -1.228 30.611 31.823 0.026 0.000 0.648 218 V HN 0.567 nan 8.190 nan 0.000 0.447 219 A N 0.589 123.392 122.820 -0.027 0.000 1.883 219 A HA -0.164 4.158 4.320 0.003 0.000 0.217 219 A C 2.425 180.026 177.584 0.027 0.000 1.186 219 A CA 2.213 54.251 52.037 0.002 0.000 0.624 219 A CB -1.339 17.665 19.000 0.007 0.000 0.822 219 A HN 0.545 nan 8.150 nan 0.000 0.444 220 G N 0.063 108.871 108.800 0.014 0.000 2.418 220 G HA2 -0.155 3.807 3.960 0.003 0.000 0.217 220 G HA3 -0.155 3.807 3.960 0.003 0.000 0.217 220 G C 1.419 176.363 174.900 0.075 0.000 1.158 220 G CA 1.092 46.234 45.100 0.070 0.000 0.771 220 G HN 0.386 nan 8.290 nan 0.000 0.545 221 I N 1.292 121.818 120.570 -0.073 0.000 2.118 221 I HA -0.206 3.966 4.170 0.003 0.000 0.241 221 I C 2.536 178.671 176.117 0.031 0.000 1.070 221 I CA 1.796 63.025 61.300 -0.119 0.000 1.327 221 I CB -1.148 36.679 38.000 -0.288 0.000 1.034 221 I HN 0.256 nan 8.210 nan 0.000 0.405 222 K N 0.826 121.243 120.400 0.028 0.000 2.032 222 K HA -0.220 4.102 4.320 0.003 0.000 0.209 222 K C 2.057 178.743 176.600 0.143 0.000 1.048 222 K CA 1.552 57.892 56.287 0.089 0.000 0.927 222 K CB 0.042 32.571 32.500 0.049 0.000 0.712 222 K HN 0.200 nan 8.250 nan 0.000 0.441 223 E N -0.035 120.239 120.200 0.124 0.000 2.058 223 E HA -0.197 4.155 4.350 0.003 0.000 0.194 223 E C 2.073 178.662 176.600 -0.018 0.000 0.997 223 E CA 1.400 57.831 56.400 0.052 0.000 0.801 223 E CB -0.387 29.336 29.700 0.039 0.000 0.746 223 E HN 0.451 nan 8.360 nan 0.000 0.450 224 Y N -0.441 119.841 120.300 -0.031 0.000 2.293 224 Y HA -0.151 4.401 4.550 0.003 0.000 0.291 224 Y C 2.151 178.014 175.900 -0.062 0.000 1.137 224 Y CA 0.866 58.927 58.100 -0.066 0.000 1.202 224 Y CB -0.481 37.917 38.460 -0.103 0.000 0.990 224 Y HN 0.047 nan 8.280 nan 0.000 0.537 225 F N 1.006 120.968 119.950 0.020 0.000 2.146 225 F HA -0.207 4.322 4.527 0.004 0.000 0.298 225 F C 1.979 177.749 175.800 -0.050 0.000 1.096 225 F CA 1.475 59.459 58.000 -0.027 0.000 1.275 225 F CB -0.360 38.636 39.000 -0.008 0.000 1.008 225 F HN -0.040 nan 8.300 nan 0.000 0.480 226 N N 0.089 118.812 118.700 0.040 0.000 2.244 226 N HA -0.123 4.619 4.740 0.003 0.000 0.183 226 N C 1.995 177.415 175.510 -0.150 0.000 1.016 226 N CA 1.401 54.434 53.050 -0.030 0.000 0.866 226 N CB -0.472 38.053 38.487 0.062 0.000 0.980 226 N HN 0.240 nan 8.380 nan 0.000 0.430 227 V N 0.966 120.774 119.914 -0.176 0.000 2.488 227 V HA -0.012 4.110 4.120 0.003 0.000 0.246 227 V C 2.081 178.034 176.094 -0.236 0.000 1.046 227 V CA 1.129 63.309 62.300 -0.199 0.000 1.053 227 V CB -0.176 31.497 31.823 -0.249 0.000 0.679 227 V HN 0.249 nan 8.190 nan 0.000 0.458 228 M N -1.043 118.385 119.600 -0.285 0.000 2.435 228 M HA 0.022 4.504 4.480 0.003 0.000 0.265 228 M C 2.121 178.176 176.300 -0.409 0.000 1.104 228 M CA 0.755 55.883 55.300 -0.288 0.000 1.140 228 M CB -0.207 32.264 32.600 -0.214 0.000 1.372 228 M HN 0.257 nan 8.290 nan 0.000 0.456 229 L N 1.021 121.866 121.223 -0.631 0.000 1.978 229 L HA -0.175 4.167 4.340 0.003 0.000 0.218 229 L C 2.109 178.606 176.870 -0.622 0.000 1.075 229 L CA 2.554 56.918 54.840 -0.792 0.000 0.767 229 L CB -1.500 39.898 42.059 -1.102 0.000 0.890 229 L HN 0.362 nan 8.230 nan 0.000 0.434 230 G N -2.025 106.427 108.800 -0.579 0.000 2.484 230 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 230 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 230 G C 1.384 175.961 174.900 -0.539 0.000 1.130 230 G CA 1.080 45.678 45.100 -0.837 0.000 0.784 230 G HN 0.600 nan 8.290 nan 0.000 0.543 231 T N -3.760 110.593 114.554 -0.335 0.000 2.971 231 T HA 0.195 4.547 4.350 0.003 0.000 0.252 231 T C 1.851 176.435 174.700 -0.192 0.000 1.022 231 T CA 0.183 62.151 62.100 -0.220 0.000 0.980 231 T CB 0.396 69.175 68.868 -0.150 0.000 1.044 231 T HN 0.144 nan 8.240 nan 0.000 0.501 232 Q N 0.472 120.139 119.800 -0.223 0.000 2.369 232 Q HA 0.426 4.768 4.340 0.003 0.000 0.254 232 Q C 1.710 177.590 176.000 -0.200 0.000 0.858 232 Q CA 0.354 56.051 55.803 -0.176 0.000 0.961 232 Q CB 0.570 29.218 28.738 -0.149 0.000 1.119 232 Q HN 0.458 nan 8.270 nan 0.000 0.538 233 L N 0.739 121.805 121.223 -0.262 0.000 2.667 233 L HA 0.339 4.681 4.340 0.003 0.000 0.232 233 L C 0.227 176.956 176.870 -0.235 0.000 1.138 233 L CA 0.103 54.802 54.840 -0.234 0.000 0.921 233 L CB 0.317 42.247 42.059 -0.216 0.000 1.180 233 L HN -0.068 nan 8.230 nan 0.000 0.487 234 L N -0.732 120.336 121.223 -0.257 0.000 2.334 234 L HA 0.420 4.762 4.340 0.003 0.000 0.276 234 L C -0.670 176.093 176.870 -0.179 0.000 1.014 234 L CA -0.777 53.959 54.840 -0.172 0.000 0.815 234 L CB 1.619 43.588 42.059 -0.150 0.000 1.268 234 L HN -0.067 nan 8.230 nan 0.000 0.428 235 Y N 1.380 121.761 120.300 0.135 0.000 2.336 235 Y HA 0.012 4.564 4.550 0.003 0.000 0.331 235 Y C 1.354 177.345 175.900 0.152 0.000 1.211 235 Y CA -0.138 58.052 58.100 0.149 0.000 1.346 235 Y CB 0.958 39.523 38.460 0.174 0.000 1.271 235 Y HN 0.581 nan 8.280 nan 0.000 0.538 236 K N 1.807 122.390 120.400 0.305 0.000 2.071 236 K HA -0.311 4.011 4.320 0.003 0.000 0.217 236 K C 1.748 178.503 176.600 0.260 0.000 1.054 236 K CA 2.215 58.635 56.287 0.221 0.000 0.937 236 K CB -0.423 32.191 32.500 0.189 0.000 0.719 236 K HN 0.727 nan 8.250 nan 0.000 0.454 237 F N 1.798 121.842 119.950 0.157 0.000 2.346 237 F HA -0.147 4.381 4.527 0.003 0.000 0.301 237 F C 1.316 177.295 175.800 0.299 0.000 1.070 237 F CA 1.567 59.667 58.000 0.166 0.000 1.407 237 F CB 0.063 39.132 39.000 0.114 0.000 1.072 237 F HN 0.215 nan 8.300 nan 0.000 0.543 238 E N -1.004 119.355 120.200 0.265 0.000 2.479 238 E HA 0.007 4.359 4.350 0.003 0.000 0.193 238 E C 2.082 178.824 176.600 0.238 0.000 1.049 238 E CA -0.208 56.347 56.400 0.258 0.000 0.870 238 E CB 0.142 30.049 29.700 0.345 0.000 0.944 238 E HN 0.402 nan 8.360 nan 0.000 0.492 239 R N 0.616 121.212 120.500 0.160 0.000 2.062 239 R HA -0.057 4.285 4.340 0.003 0.000 0.229 239 R C -0.652 175.751 176.300 0.171 0.000 1.128 239 R CA 1.165 57.357 56.100 0.152 0.000 0.960 239 R CB -1.063 29.289 30.300 0.087 0.000 0.855 239 R HN 0.112 nan 8.270 nan 0.000 0.432 240 P HA -0.208 nan 4.420 nan 0.000 0.215 240 P C 1.192 178.593 177.300 0.169 0.000 1.157 240 P CA 1.264 64.335 63.100 -0.048 0.000 0.868 240 P CB -0.120 31.263 31.700 -0.528 0.000 0.788 241 Q N -1.116 118.928 119.800 0.407 0.000 2.096 241 Q HA -0.259 4.083 4.340 0.003 0.000 0.204 241 Q C 2.197 178.339 176.000 0.237 0.000 0.982 241 Q CA 1.586 57.578 55.803 0.314 0.000 0.850 241 Q CB -0.818 28.028 28.738 0.180 0.000 0.901 241 Q HN 0.196 nan 8.270 nan 0.000 0.422 242 Y N 0.475 120.871 120.300 0.161 0.000 2.181 242 Y HA -0.167 4.384 4.550 0.003 0.000 0.288 242 Y C 2.123 178.081 175.900 0.097 0.000 1.146 242 Y CA 1.648 59.844 58.100 0.161 0.000 1.164 242 Y CB -0.688 37.849 38.460 0.130 0.000 0.982 242 Y HN 0.241 nan 8.280 nan 0.000 0.515 243 A N 0.579 123.381 122.820 -0.030 0.000 1.883 243 A HA -0.244 4.078 4.320 0.003 0.000 0.217 243 A C 2.103 179.621 177.584 -0.110 0.000 1.186 243 A CA 2.036 53.990 52.037 -0.139 0.000 0.624 243 A CB -0.855 18.129 19.000 -0.027 0.000 0.822 243 A HN 0.661 nan 8.150 nan 0.000 0.444 244 E N -0.412 119.775 120.200 -0.023 0.000 2.033 244 E HA -0.217 4.135 4.350 0.003 0.000 0.199 244 E C 1.959 178.541 176.600 -0.030 0.000 1.011 244 E CA 1.368 57.761 56.400 -0.011 0.000 0.815 244 E CB -0.373 29.350 29.700 0.038 0.000 0.755 244 E HN 0.513 nan 8.360 nan 0.000 0.451 245 I N 1.265 121.824 120.570 -0.018 0.000 2.113 245 I HA -0.307 3.865 4.170 0.003 0.000 0.242 245 I C 2.452 178.555 176.117 -0.024 0.000 1.064 245 I CA 1.495 62.805 61.300 0.017 0.000 1.320 245 I CB -1.136 36.880 38.000 0.026 0.000 1.028 245 I HN 0.223 nan 8.210 nan 0.000 0.406 246 L N -0.113 120.999 121.223 -0.186 0.000 2.447 246 L HA -0.203 4.139 4.340 0.003 0.000 0.225 246 L C 2.360 179.169 176.870 -0.102 0.000 1.148 246 L CA 0.997 55.725 54.840 -0.187 0.000 0.808 246 L CB -0.502 41.355 42.059 -0.337 0.000 0.928 246 L HN 0.277 nan 8.230 nan 0.000 0.448 247 A N -1.006 121.763 122.820 -0.085 0.000 1.970 247 A HA -0.030 4.292 4.320 0.003 0.000 0.204 247 A C 1.752 179.275 177.584 -0.101 0.000 1.325 247 A CA 0.290 52.281 52.037 -0.077 0.000 0.767 247 A CB -0.116 18.843 19.000 -0.069 0.000 0.949 247 A HN 0.207 nan 8.150 nan 0.000 0.481 248 D N 0.233 120.562 120.400 -0.118 0.000 2.309 248 D HA -0.045 4.597 4.640 0.003 0.000 0.212 248 D C -0.074 175.856 176.300 -0.616 0.000 0.968 248 D CA 1.017 54.839 54.000 -0.296 0.000 0.882 248 D CB -0.126 40.544 40.800 -0.217 0.000 0.918 248 D HN 0.606 nan 8.370 nan 0.000 0.503 249 H N -0.913 118.125 119.070 -0.053 0.000 2.823 249 H HA 0.177 4.735 4.556 0.003 0.000 0.222 249 H C -2.449 172.860 175.328 -0.033 0.000 1.414 249 H CA -1.079 54.945 56.048 -0.039 0.000 1.289 249 H CB 1.028 30.767 29.762 -0.039 0.000 1.970 249 H HN 0.106 nan 8.280 nan 0.000 0.517 250 P HA 0.054 nan 4.420 nan 0.000 0.274 250 P C 0.519 177.835 177.300 0.026 0.000 1.231 250 P CA 0.344 63.450 63.100 0.010 0.000 0.790 250 P CB 1.533 33.222 31.700 -0.018 0.000 0.951 251 D N -1.840 118.573 120.400 0.022 0.000 2.837 251 D HA -0.187 4.455 4.640 0.003 0.000 0.195 251 D C 0.255 176.581 176.300 0.042 0.000 1.033 251 D CA 1.521 55.536 54.000 0.026 0.000 1.021 251 D CB -1.287 39.525 40.800 0.019 0.000 1.101 251 D HN 0.623 nan 8.370 nan 0.000 0.431 252 A N 1.923 124.780 122.820 0.062 0.000 2.395 252 A HA 0.458 4.780 4.320 0.003 0.000 0.286 252 A C -1.834 175.797 177.584 0.077 0.000 1.193 252 A CA -0.772 51.308 52.037 0.072 0.000 0.852 252 A CB 0.409 19.465 19.000 0.094 0.000 1.118 252 A HN -0.034 nan 8.150 nan 0.000 0.524 253 P HA 0.014 nan 4.420 nan 0.000 0.269 253 P C 0.960 178.356 177.300 0.159 0.000 1.217 253 P CA -0.252 62.908 63.100 0.101 0.000 0.783 253 P CB 0.379 32.134 31.700 0.090 0.000 0.898 254 M N 1.042 120.776 119.600 0.223 0.000 2.229 254 M HA -0.100 4.382 4.480 0.003 0.000 0.264 254 M C 1.934 178.526 176.300 0.487 0.000 1.063 254 M CA 1.894 57.421 55.300 0.378 0.000 1.114 254 M CB -1.908 30.852 32.600 0.266 0.000 1.387 254 M HN 0.480 nan 8.290 nan 0.000 0.420 255 S N -0.388 115.548 115.700 0.392 0.000 2.500 255 S HA -0.146 4.326 4.470 0.003 0.000 0.239 255 S C 1.710 176.352 174.600 0.071 0.000 0.989 255 S CA 0.879 59.179 58.200 0.167 0.000 0.951 255 S CB -0.372 62.906 63.200 0.131 0.000 0.759 255 S HN 0.588 nan 8.310 nan 0.000 0.523 256 Q N -0.401 119.457 119.800 0.096 0.000 2.376 256 Q HA 0.229 4.571 4.340 0.003 0.000 0.206 256 Q C 2.108 178.103 176.000 -0.007 0.000 0.921 256 Q CA 0.707 56.531 55.803 0.035 0.000 0.911 256 Q CB 0.298 29.055 28.738 0.030 0.000 1.032 256 Q HN 0.542 nan 8.270 nan 0.000 0.510 257 V N -0.997 118.933 119.914 0.025 0.000 2.690 257 V HA 0.067 4.189 4.120 0.003 0.000 0.240 257 V C 0.112 176.121 176.094 -0.143 0.000 1.078 257 V CA 0.416 62.642 62.300 -0.123 0.000 1.102 257 V CB 0.190 31.884 31.823 -0.215 0.000 0.800 257 V HN 0.083 nan 8.190 nan 0.000 0.479 258 Y N 0.414 120.703 120.300 -0.018 0.000 2.316 258 Y HA 0.645 5.197 4.550 0.003 0.000 0.324 258 Y C 1.010 176.821 175.900 -0.149 0.000 1.267 258 Y CA 0.673 58.722 58.100 -0.085 0.000 1.311 258 Y CB 1.161 39.629 38.460 0.013 0.000 1.267 258 Y HN 0.272 nan 8.280 nan 0.000 0.516 259 G N -0.160 108.577 108.800 -0.106 0.000 3.135 259 G HA2 0.445 4.407 3.960 0.003 0.000 0.159 259 G HA3 0.445 4.407 3.960 0.003 0.000 0.159 259 G C 0.731 175.573 174.900 -0.097 0.000 1.244 259 G CA -0.230 44.805 45.100 -0.108 0.000 0.965 259 G HN 0.741 nan 8.290 nan 0.000 0.599 260 A N 0.312 123.097 122.820 -0.058 0.000 1.883 260 A HA 0.072 4.394 4.320 0.003 0.000 0.217 260 A C 0.485 178.275 177.584 0.342 0.000 1.186 260 A CA 2.508 54.552 52.037 0.012 0.000 0.624 260 A CB -1.393 17.381 19.000 -0.376 0.000 0.822 260 A HN 0.402 nan 8.150 nan 0.000 0.444 261 P HA -0.195 nan 4.420 nan 0.000 0.214 261 P C 1.168 178.668 177.300 0.333 0.000 1.163 261 P CA 1.645 65.094 63.100 0.582 0.000 0.889 261 P CB -0.287 31.735 31.700 0.538 0.000 0.790 262 H N -1.349 117.867 119.070 0.244 0.000 2.423 262 H HA -0.036 4.522 4.556 0.003 0.000 0.297 262 H C 2.112 177.701 175.328 0.435 0.000 1.075 262 H CA 0.850 57.079 56.048 0.303 0.000 1.342 262 H CB -0.750 29.188 29.762 0.293 0.000 1.395 262 H HN 0.113 nan 8.280 nan 0.000 0.530 263 L N 0.855 122.319 121.223 0.402 0.000 2.046 263 L HA -0.167 4.175 4.340 0.003 0.000 0.208 263 L C 2.512 179.729 176.870 0.579 0.000 1.077 263 L CA 0.857 55.907 54.840 0.350 0.000 0.747 263 L CB -0.329 41.854 42.059 0.206 0.000 0.896 263 L HN 0.266 nan 8.230 nan 0.000 0.432 264 L N 0.056 121.600 121.223 0.535 0.000 2.046 264 L HA -0.234 4.108 4.340 0.003 0.000 0.208 264 L C 2.883 179.996 176.870 0.405 0.000 1.077 264 L CA 1.406 56.533 54.840 0.478 0.000 0.747 264 L CB -0.469 41.789 42.059 0.332 0.000 0.896 264 L HN 0.393 nan 8.230 nan 0.000 0.432 265 R N -0.269 120.414 120.500 0.305 0.000 2.139 265 R HA -0.221 4.121 4.340 0.003 0.000 0.243 265 R C 2.113 178.519 176.300 0.177 0.000 1.145 265 R CA 1.027 57.239 56.100 0.186 0.000 0.976 265 R CB -0.818 29.524 30.300 0.072 0.000 0.866 265 R HN 0.407 nan 8.270 nan 0.000 0.449 266 L N 0.839 122.207 121.223 0.242 0.000 2.079 266 L HA -0.155 4.187 4.340 0.003 0.000 0.210 266 L C 1.704 178.555 176.870 -0.031 0.000 1.081 266 L CA 1.877 56.766 54.840 0.081 0.000 0.752 266 L CB -0.453 41.660 42.059 0.090 0.000 0.896 266 L HN 0.077 nan 8.230 nan 0.000 0.433 267 F N -1.135 118.889 119.950 0.123 0.000 2.604 267 F HA -0.065 4.463 4.527 0.003 0.000 0.298 267 F C 2.348 178.185 175.800 0.063 0.000 1.131 267 F CA 0.418 58.474 58.000 0.092 0.000 1.457 267 F CB -0.420 38.655 39.000 0.125 0.000 1.095 267 F HN -0.151 nan 8.300 nan 0.000 0.574 268 V N -0.411 119.617 119.914 0.190 0.000 2.951 268 V HA -0.086 4.036 4.120 0.003 0.000 0.255 268 V C 2.103 178.227 176.094 0.051 0.000 1.088 268 V CA 1.349 63.714 62.300 0.108 0.000 1.109 268 V CB -0.224 31.653 31.823 0.089 0.000 0.724 268 V HN 0.186 nan 8.190 nan 0.000 0.471 269 R N -1.218 119.296 120.500 0.023 0.000 2.287 269 R HA 0.315 4.657 4.340 0.003 0.000 0.197 269 R C 1.938 178.233 176.300 -0.008 0.000 0.900 269 R CA 0.381 56.480 56.100 -0.000 0.000 1.052 269 R CB -0.291 29.996 30.300 -0.022 0.000 1.117 269 R HN 0.418 nan 8.270 nan 0.000 0.568 270 I N 1.016 121.555 120.570 -0.052 0.000 2.394 270 I HA -0.137 4.035 4.170 0.003 0.000 0.251 270 I C 1.948 178.032 176.117 -0.055 0.000 1.136 270 I CA 1.349 62.601 61.300 -0.079 0.000 1.425 270 I CB -0.344 37.512 38.000 -0.241 0.000 1.079 270 I HN 0.189 nan 8.210 nan 0.000 0.425 271 G N 0.596 109.373 108.800 -0.039 0.000 2.556 271 G HA2 -0.396 3.566 3.960 0.003 0.000 0.220 271 G HA3 -0.396 3.566 3.960 0.003 0.000 0.220 271 G C 1.719 176.619 174.900 -0.001 0.000 1.156 271 G CA 0.973 46.060 45.100 -0.022 0.000 0.766 271 G HN 0.569 nan 8.290 nan 0.000 0.583 272 A N 0.139 122.975 122.820 0.028 0.000 1.902 272 A HA 0.057 4.379 4.320 0.003 0.000 0.217 272 A C 2.382 180.066 177.584 0.167 0.000 1.181 272 A CA 2.033 54.110 52.037 0.066 0.000 0.623 272 A CB -0.369 18.679 19.000 0.079 0.000 0.818 272 A HN 0.452 nan 8.150 nan 0.000 0.443 273 M N -0.296 119.405 119.600 0.169 0.000 2.099 273 M HA -0.051 4.431 4.480 0.003 0.000 0.262 273 M C 1.651 178.113 176.300 0.270 0.000 1.067 273 M CA 1.649 57.104 55.300 0.259 0.000 1.124 273 M CB -0.279 32.456 32.600 0.226 0.000 1.353 273 M HN 0.368 nan 8.290 nan 0.000 0.410 274 L N 0.058 121.344 121.223 0.106 0.000 2.456 274 L HA -0.020 4.322 4.340 0.003 0.000 0.224 274 L C 2.414 179.301 176.870 0.028 0.000 1.148 274 L CA 0.438 55.303 54.840 0.042 0.000 0.825 274 L CB -1.117 40.884 42.059 -0.097 0.000 0.937 274 L HN 0.390 nan 8.230 nan 0.000 0.450 275 A N -0.773 122.039 122.820 -0.013 0.000 2.259 275 A HA -0.160 4.162 4.320 0.003 0.000 0.212 275 A C 1.700 179.105 177.584 -0.298 0.000 1.178 275 A CA 1.208 53.144 52.037 -0.168 0.000 0.734 275 A CB -0.515 18.330 19.000 -0.260 0.000 0.774 275 A HN 0.440 nan 8.150 nan 0.000 0.481 276 Y N -0.234 120.076 120.300 0.017 0.000 2.500 276 Y HA 0.070 4.622 4.550 0.003 0.000 0.284 276 Y C 1.936 177.850 175.900 0.023 0.000 1.118 276 Y CA 0.711 58.823 58.100 0.019 0.000 1.241 276 Y CB -0.421 38.051 38.460 0.021 0.000 1.171 276 Y HN 0.275 nan 8.280 nan 0.000 0.540 277 T N 1.865 116.520 114.554 0.168 0.000 2.856 277 T HA 0.056 4.408 4.350 0.003 0.000 0.329 277 T C -2.447 172.290 174.700 0.061 0.000 1.094 277 T CA -1.295 60.869 62.100 0.107 0.000 1.112 277 T CB 0.557 69.482 68.868 0.096 0.000 1.009 277 T HN -0.059 nan 8.240 nan 0.000 0.550 278 P HA 0.515 nan 4.420 nan 0.000 0.292 278 P C -1.190 176.126 177.300 0.027 0.000 1.326 278 P CA -0.445 62.676 63.100 0.035 0.000 0.787 278 P CB 0.276 31.997 31.700 0.035 0.000 0.903 279 L N 3.326 124.560 121.223 0.018 0.000 2.482 279 L HA 0.274 4.616 4.340 0.003 0.000 0.269 279 L C 0.318 177.196 176.870 0.014 0.000 0.967 279 L CA -0.959 53.891 54.840 0.017 0.000 0.851 279 L CB 1.838 43.904 42.059 0.011 0.000 1.242 279 L HN 0.314 nan 8.230 nan 0.000 0.404 280 D N 0.962 121.373 120.400 0.019 0.000 2.325 280 D HA -0.118 4.524 4.640 0.003 0.000 0.237 280 D C 0.854 177.165 176.300 0.018 0.000 1.328 280 D CA -0.137 53.873 54.000 0.018 0.000 0.918 280 D CB 0.814 41.626 40.800 0.021 0.000 1.156 280 D HN 0.604 nan 8.370 nan 0.000 0.485 281 E N -0.862 119.349 120.200 0.018 0.000 2.150 281 E HA -0.186 4.166 4.350 0.003 0.000 0.193 281 E C 1.608 178.225 176.600 0.027 0.000 0.985 281 E CA 0.920 57.331 56.400 0.019 0.000 0.814 281 E CB 0.138 29.848 29.700 0.017 0.000 0.752 281 E HN 0.360 nan 8.360 nan 0.000 0.466 282 K N -0.294 120.125 120.400 0.032 0.000 2.044 282 K HA 0.007 4.329 4.320 0.003 0.000 0.204 282 K C 2.326 178.958 176.600 0.053 0.000 1.049 282 K CA 1.108 57.420 56.287 0.043 0.000 0.945 282 K CB 0.074 32.601 32.500 0.044 0.000 0.724 282 K HN -0.041 nan 8.250 nan 0.000 0.440 283 S N 1.969 117.699 115.700 0.050 0.000 2.368 283 S HA -0.101 4.371 4.470 0.003 0.000 0.224 283 S C 1.785 176.413 174.600 0.047 0.000 1.029 283 S CA 0.760 58.993 58.200 0.056 0.000 0.988 283 S CB -0.243 62.986 63.200 0.047 0.000 0.838 283 S HN 0.215 nan 8.310 nan 0.000 0.462 284 L N 2.229 123.471 121.223 0.032 0.000 1.955 284 L HA -0.124 4.218 4.340 0.003 0.000 0.213 284 L C 2.577 179.464 176.870 0.029 0.000 1.072 284 L CA 2.408 57.260 54.840 0.020 0.000 0.755 284 L CB -1.664 40.401 42.059 0.011 0.000 0.888 284 L HN 0.335 nan 8.230 nan 0.000 0.432 285 A N -0.041 122.802 122.820 0.038 0.000 1.927 285 A HA -0.287 4.035 4.320 0.003 0.000 0.220 285 A C 2.238 179.860 177.584 0.064 0.000 1.185 285 A CA 2.162 54.227 52.037 0.048 0.000 0.639 285 A CB -0.968 18.060 19.000 0.046 0.000 0.820 285 A HN 0.554 nan 8.150 nan 0.000 0.451 286 L N -0.719 120.552 121.223 0.080 0.000 2.083 286 L HA -0.072 4.269 4.340 0.003 0.000 0.209 286 L C 2.221 179.201 176.870 0.184 0.000 1.083 286 L CA 1.613 56.532 54.840 0.130 0.000 0.752 286 L CB -0.351 41.796 42.059 0.148 0.000 0.899 286 L HN 0.459 nan 8.230 nan 0.000 0.433 287 L N -1.337 119.952 121.223 0.110 0.000 2.027 287 L HA -0.221 4.121 4.340 0.003 0.000 0.206 287 L C 2.510 179.413 176.870 0.056 0.000 1.074 287 L CA 1.601 56.489 54.840 0.080 0.000 0.745 287 L CB -0.239 41.823 42.059 0.005 0.000 0.898 287 L HN 0.333 nan 8.230 nan 0.000 0.433 288 L N -0.112 121.115 121.223 0.007 0.000 2.042 288 L HA -0.280 4.062 4.340 0.003 0.000 0.210 288 L C 2.316 179.153 176.870 -0.055 0.000 1.076 288 L CA 1.312 56.097 54.840 -0.092 0.000 0.749 288 L CB -0.586 41.450 42.059 -0.039 0.000 0.893 288 L HN 0.408 nan 8.230 nan 0.000 0.432 289 N N -0.676 118.063 118.700 0.065 0.000 2.120 289 N HA -0.213 4.529 4.740 0.003 0.000 0.188 289 N C 1.700 177.218 175.510 0.014 0.000 1.024 289 N CA 1.432 54.518 53.050 0.059 0.000 0.852 289 N CB -0.480 37.989 38.487 -0.030 0.000 1.003 289 N HN 0.330 nan 8.380 nan 0.000 0.424 290 Y N 0.752 121.102 120.300 0.084 0.000 2.314 290 Y HA 0.056 4.608 4.550 0.003 0.000 0.293 290 Y C 2.125 178.112 175.900 0.147 0.000 1.129 290 Y CA 0.547 58.720 58.100 0.121 0.000 1.201 290 Y CB -0.041 38.466 38.460 0.077 0.000 0.999 290 Y HN 0.015 nan 8.280 nan 0.000 0.541 291 L N -1.298 120.054 121.223 0.215 0.000 2.072 291 L HA -0.230 4.112 4.340 0.003 0.000 0.205 291 L C 2.279 179.262 176.870 0.188 0.000 1.079 291 L CA 0.959 55.934 54.840 0.226 0.000 0.752 291 L CB -0.561 41.567 42.059 0.115 0.000 0.906 291 L HN 0.316 nan 8.230 nan 0.000 0.436 292 H N -0.812 118.347 119.070 0.149 0.000 2.421 292 H HA -0.195 4.363 4.556 0.003 0.000 0.298 292 H C 1.731 177.093 175.328 0.058 0.000 1.087 292 H CA 1.761 57.852 56.048 0.072 0.000 1.330 292 H CB -0.198 29.592 29.762 0.046 0.000 1.388 292 H HN 0.404 nan 8.280 nan 0.000 0.526 293 D N -0.310 120.224 120.400 0.223 0.000 2.183 293 D HA -0.141 4.501 4.640 0.003 0.000 0.203 293 D C 2.018 178.465 176.300 0.246 0.000 0.969 293 D CA 0.296 54.429 54.000 0.221 0.000 0.842 293 D CB -0.185 40.734 40.800 0.199 0.000 0.957 293 D HN 0.149 nan 8.370 nan 0.000 0.484 294 F N 0.505 120.444 119.950 -0.019 0.000 2.186 294 F HA 0.035 4.563 4.527 0.002 0.000 0.299 294 F C 1.698 177.364 175.800 -0.222 0.000 1.090 294 F CA 1.006 58.795 58.000 -0.353 0.000 1.307 294 F CB -0.103 38.617 39.000 -0.467 0.000 1.019 294 F HN -0.015 nan 8.300 nan 0.000 0.489 295 L N -0.054 121.031 121.223 -0.230 0.000 2.093 295 L HA -0.187 4.155 4.340 0.003 0.000 0.208 295 L C 2.485 179.244 176.870 -0.185 0.000 1.085 295 L CA 1.369 56.020 54.840 -0.316 0.000 0.755 295 L CB -0.642 41.306 42.059 -0.186 0.000 0.904 295 L HN 0.012 nan 8.230 nan 0.000 0.435 296 K N -0.685 119.678 120.400 -0.061 0.000 2.032 296 K HA -0.269 4.053 4.320 0.003 0.000 0.209 296 K C 2.195 178.768 176.600 -0.044 0.000 1.048 296 K CA 1.750 58.026 56.287 -0.019 0.000 0.927 296 K CB -0.304 32.232 32.500 0.060 0.000 0.712 296 K HN 0.135 nan 8.250 nan 0.000 0.441 297 Y N 1.324 121.525 120.300 -0.165 0.000 2.165 297 Y HA -0.252 4.300 4.550 0.003 0.000 0.286 297 Y C 1.606 177.297 175.900 -0.349 0.000 1.155 297 Y CA 1.608 59.557 58.100 -0.252 0.000 1.164 297 Y CB -0.144 38.184 38.460 -0.221 0.000 0.978 297 Y HN 0.010 nan 8.280 nan 0.000 0.513 298 L N -0.659 120.298 121.223 -0.443 0.000 2.017 298 L HA -0.240 4.102 4.340 0.003 0.000 0.208 298 L C 2.808 179.598 176.870 -0.133 0.000 1.073 298 L CA 1.217 55.862 54.840 -0.324 0.000 0.745 298 L CB -1.226 40.723 42.059 -0.184 0.000 0.894 298 L HN 0.333 nan 8.230 nan 0.000 0.432 299 A N 0.356 123.104 122.820 -0.120 0.000 1.865 299 A HA -0.290 4.032 4.320 0.003 0.000 0.217 299 A C 2.386 179.898 177.584 -0.121 0.000 1.191 299 A CA 2.171 54.163 52.037 -0.074 0.000 0.623 299 A CB -0.595 18.360 19.000 -0.075 0.000 0.826 299 A HN 0.343 nan 8.150 nan 0.000 0.444 300 K N -0.499 119.786 120.400 -0.192 0.000 2.160 300 K HA -0.192 4.130 4.320 0.003 0.000 0.206 300 K C 0.463 176.891 176.600 -0.287 0.000 1.047 300 K CA 1.865 58.016 56.287 -0.225 0.000 0.930 300 K CB -0.198 32.142 32.500 -0.265 0.000 0.720 300 K HN 0.572 nan 8.250 nan 0.000 0.450 301 N N -0.556 117.913 118.700 -0.386 0.000 2.234 301 N HA 0.003 4.745 4.740 0.003 0.000 0.227 301 N C 0.832 176.173 175.510 -0.282 0.000 1.151 301 N CA 0.149 52.966 53.050 -0.388 0.000 0.865 301 N CB 1.027 39.153 38.487 -0.602 0.000 1.066 301 N HN 0.176 nan 8.380 nan 0.000 0.515 302 S N 0.051 115.668 115.700 -0.139 0.000 2.387 302 S HA -0.225 4.247 4.470 0.003 0.000 0.230 302 S C 2.161 176.715 174.600 -0.076 0.000 1.035 302 S CA 1.082 59.297 58.200 0.024 0.000 1.014 302 S CB -0.398 62.887 63.200 0.141 0.000 0.836 302 S HN 0.315 nan 8.310 nan 0.000 0.466 303 A N 1.356 124.118 122.820 -0.097 0.000 1.933 303 A HA -0.031 4.291 4.320 0.003 0.000 0.218 303 A C 2.402 179.907 177.584 -0.132 0.000 1.175 303 A CA 2.045 54.027 52.037 -0.091 0.000 0.628 303 A CB -1.430 17.527 19.000 -0.072 0.000 0.814 303 A HN 0.574 nan 8.150 nan 0.000 0.444 304 T N -0.580 113.870 114.554 -0.173 0.000 3.043 304 T HA 0.189 4.541 4.350 0.003 0.000 0.263 304 T C 1.570 176.115 174.700 -0.258 0.000 1.094 304 T CA 0.851 62.842 62.100 -0.181 0.000 1.127 304 T CB -0.113 68.657 68.868 -0.163 0.000 0.905 304 T HN 0.339 nan 8.240 nan 0.000 0.490 305 L N -1.028 119.931 121.223 -0.439 0.000 2.425 305 L HA 0.368 4.710 4.340 0.003 0.000 0.215 305 L C -0.360 175.992 176.870 -0.864 0.000 1.065 305 L CA 0.402 54.810 54.840 -0.720 0.000 0.842 305 L CB 0.374 41.780 42.059 -1.089 0.000 1.033 305 L HN 0.173 nan 8.230 nan 0.000 0.474 306 F N -0.427 119.281 119.950 -0.404 0.000 2.403 306 F HA 0.463 4.993 4.527 0.004 0.000 0.355 306 F C 0.116 175.366 175.800 -0.917 0.000 1.119 306 F CA -0.579 56.877 58.000 -0.905 0.000 1.007 306 F CB 1.728 39.831 39.000 -1.495 0.000 1.194 306 F HN -0.294 nan 8.300 nan 0.000 0.443 307 S N 1.557 116.974 115.700 -0.471 0.000 2.566 307 S HA 0.610 5.082 4.470 0.003 0.000 0.273 307 S C 0.490 175.251 174.600 0.269 0.000 1.157 307 S CA -0.124 58.001 58.200 -0.125 0.000 0.938 307 S CB 1.480 64.663 63.200 -0.027 0.000 1.087 307 S HN 0.754 nan 8.310 nan 0.000 0.474 308 A N 3.256 126.291 122.820 0.358 0.000 2.131 308 A HA -0.001 4.321 4.320 0.003 0.000 0.220 308 A C 1.932 179.700 177.584 0.306 0.000 1.158 308 A CA 2.140 54.367 52.037 0.316 0.000 0.665 308 A CB -0.770 18.336 19.000 0.176 0.000 0.795 308 A HN 0.869 nan 8.150 nan 0.000 0.460 309 S N 0.321 116.144 115.700 0.205 0.000 2.481 309 S HA -0.072 4.400 4.470 0.003 0.000 0.231 309 S C 0.830 175.480 174.600 0.083 0.000 0.996 309 S CA 0.866 59.135 58.200 0.114 0.000 0.942 309 S CB -0.197 63.026 63.200 0.039 0.000 0.768 309 S HN 0.608 nan 8.310 nan 0.000 0.520 310 D N 0.376 120.863 120.400 0.144 0.000 2.336 310 D HA 0.100 4.742 4.640 0.003 0.000 0.229 310 D C -0.598 175.544 176.300 -0.264 0.000 1.061 310 D CA 0.487 54.394 54.000 -0.155 0.000 0.875 310 D CB 0.082 40.683 40.800 -0.333 0.000 0.904 310 D HN 0.366 nan 8.370 nan 0.000 0.525 311 Y N 0.509 120.794 120.300 -0.025 0.000 2.524 311 Y HA 0.411 4.963 4.550 0.003 0.000 0.344 311 Y C 0.377 176.304 175.900 0.044 0.000 1.012 311 Y CA -0.963 57.176 58.100 0.064 0.000 1.068 311 Y CB 1.622 40.194 38.460 0.186 0.000 1.249 311 Y HN -0.289 nan 8.280 nan 0.000 0.468 312 E N 0.649 120.975 120.200 0.209 0.000 2.314 312 E HA 0.465 4.817 4.350 0.003 0.000 0.272 312 E C -1.358 175.332 176.600 0.151 0.000 0.884 312 E CA -1.092 55.390 56.400 0.137 0.000 0.753 312 E CB 2.677 32.429 29.700 0.087 0.000 1.213 312 E HN 0.276 nan 8.360 nan 0.000 0.432 313 V N 1.970 121.960 119.914 0.127 0.000 2.720 313 V HA 0.002 4.124 4.120 0.003 0.000 0.307 313 V C 0.463 176.643 176.094 0.144 0.000 1.071 313 V CA 0.352 62.735 62.300 0.139 0.000 1.199 313 V CB 0.300 32.187 31.823 0.107 0.000 0.900 313 V HN 0.780 nan 8.190 nan 0.000 0.494 314 A N 7.477 130.421 122.820 0.206 0.000 2.401 314 A HA 0.609 4.931 4.320 0.003 0.000 0.259 314 A C -1.953 175.782 177.584 0.251 0.000 1.103 314 A CA -1.316 50.818 52.037 0.161 0.000 0.789 314 A CB -0.159 18.932 19.000 0.151 0.000 1.035 314 A HN 0.754 nan 8.150 nan 0.000 0.491 315 P HA 0.096 nan 4.420 nan 0.000 0.268 315 P C -1.829 175.644 177.300 0.287 0.000 1.208 315 P CA -1.028 62.191 63.100 0.199 0.000 0.777 315 P CB 0.071 31.865 31.700 0.156 0.000 0.875 316 P HA -0.188 nan 4.420 nan 0.000 0.221 316 P C 1.030 178.453 177.300 0.204 0.000 1.145 316 P CA 1.452 64.648 63.100 0.159 0.000 0.795 316 P CB -0.024 31.715 31.700 0.065 0.000 0.775 317 E N -0.655 119.654 120.200 0.182 0.000 2.152 317 E HA -0.207 4.145 4.350 0.003 0.000 0.192 317 E C 2.106 178.804 176.600 0.165 0.000 0.983 317 E CA 0.829 57.316 56.400 0.145 0.000 0.818 317 E CB -1.408 28.357 29.700 0.107 0.000 0.758 317 E HN 0.266 nan 8.360 nan 0.000 0.467 318 Y N 2.262 122.619 120.300 0.095 0.000 2.181 318 Y HA -0.227 4.325 4.550 0.004 0.000 0.288 318 Y C 2.398 178.310 175.900 0.020 0.000 1.146 318 Y CA 1.966 60.079 58.100 0.023 0.000 1.164 318 Y CB -0.276 38.172 38.460 -0.020 0.000 0.982 318 Y HN 0.114 nan 8.280 nan 0.000 0.515 319 H N 0.308 119.491 119.070 0.188 0.000 2.387 319 H HA -0.094 4.464 4.556 0.003 0.000 0.299 319 H C 1.053 176.405 175.328 0.040 0.000 1.099 319 H CA 1.300 57.447 56.048 0.165 0.000 1.315 319 H CB 0.017 29.904 29.762 0.209 0.000 1.380 319 H HN 0.302 nan 8.280 nan 0.000 0.513 320 R N 0.000 120.585 120.500 0.141 0.000 2.786 320 R HA 0.000 4.342 4.340 0.003 0.000 0.208 320 R CA 0.000 56.137 56.100 0.061 0.000 0.921 320 R CB 0.000 30.335 30.300 0.059 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535