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 3gjr_1_B DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YH 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.610 176.600 0.016 0.000 0.988 186 K CA 0.000 56.295 56.287 0.013 0.000 0.838 186 K CB 0.000 32.508 32.500 0.014 0.000 1.064 187 I N -1.806 118.777 120.570 0.021 0.000 2.865 187 I HA 0.644 4.817 4.170 0.005 0.000 0.302 187 I C -2.577 173.565 176.117 0.042 0.000 1.140 187 I CA -2.539 58.778 61.300 0.028 0.000 1.021 187 I CB 1.684 39.699 38.000 0.025 0.000 1.233 187 I HN 0.293 nan 8.210 nan 0.000 0.427 188 P HA 0.088 nan 4.420 nan 0.000 0.268 188 P C 0.973 178.331 177.300 0.097 0.000 1.205 188 P CA -0.550 62.589 63.100 0.065 0.000 0.771 188 P CB 1.023 32.763 31.700 0.067 0.000 0.858 189 V N -0.294 119.678 119.914 0.096 0.000 2.913 189 V HA -0.088 4.035 4.120 0.005 0.000 0.260 189 V C 1.119 177.358 176.094 0.241 0.000 1.098 189 V CA 1.417 63.800 62.300 0.139 0.000 1.121 189 V CB -0.794 31.087 31.823 0.095 0.000 0.714 189 V HN 0.399 nan 8.190 nan 0.000 0.487 190 E N 1.084 121.386 120.200 0.170 0.000 2.465 190 E HA 0.420 4.773 4.350 0.005 0.000 0.191 190 E C 0.979 177.810 176.600 0.386 0.000 1.053 190 E CA 0.584 57.063 56.400 0.133 0.000 0.869 190 E CB 0.663 30.360 29.700 -0.005 0.000 0.977 190 E HN 0.781 nan 8.360 nan 0.000 0.483 191 A N 1.349 124.378 122.820 0.349 0.000 2.304 191 A HA 0.261 4.584 4.320 0.005 0.000 0.271 191 A C 0.130 177.836 177.584 0.202 0.000 1.091 191 A CA -0.242 51.949 52.037 0.256 0.000 0.812 191 A CB 0.352 19.426 19.000 0.122 0.000 1.056 191 A HN 0.204 nan 8.150 nan 0.000 0.489 192 D N -1.305 119.142 120.400 0.079 0.000 2.835 192 D HA -0.145 4.498 4.640 0.005 0.000 0.230 192 D C -1.014 175.130 176.300 -0.260 0.000 1.130 192 D CA 1.324 55.265 54.000 -0.099 0.000 0.738 192 D CB -1.634 39.058 40.800 -0.181 0.000 1.090 192 D HN 0.372 nan 8.370 nan 0.000 0.433 193 F N 0.332 120.237 119.950 -0.075 0.000 2.520 193 F HA 0.535 5.064 4.527 0.003 0.000 0.322 193 F C 0.281 175.917 175.800 -0.273 0.000 1.103 193 F CA -0.923 56.945 58.000 -0.219 0.000 0.926 193 F CB 1.968 40.861 39.000 -0.178 0.000 1.154 193 F HN -0.113 nan 8.300 nan 0.000 0.453 194 L N 5.212 126.293 121.223 -0.235 0.000 2.406 194 L HA 0.487 4.830 4.340 0.005 0.000 0.272 194 L C -2.004 174.692 176.870 -0.291 0.000 0.980 194 L CA -0.660 54.101 54.840 -0.132 0.000 0.831 194 L CB 1.269 43.354 42.059 0.044 0.000 1.253 194 L HN 0.575 nan 8.230 nan 0.000 0.406 195 Y N 3.986 124.301 120.300 0.025 0.000 2.478 195 Y HA 0.594 5.146 4.550 0.003 0.000 0.329 195 Y C 0.673 176.440 175.900 -0.221 0.000 0.967 195 Y CA -0.673 57.327 58.100 -0.167 0.000 1.255 195 Y CB 1.595 39.903 38.460 -0.253 0.000 1.103 195 Y HN 0.689 nan 8.280 nan 0.000 0.497 196 A N 4.339 127.131 122.820 -0.046 0.000 2.506 196 A HA 0.493 4.816 4.320 0.005 0.000 0.320 196 A C -1.152 176.384 177.584 -0.080 0.000 1.424 196 A CA -0.433 51.630 52.037 0.044 0.000 1.044 196 A CB -0.594 18.537 19.000 0.219 0.000 1.140 196 A HN 0.679 nan 8.150 nan 0.000 0.538 197 Y N 1.306 121.561 120.300 -0.075 0.000 2.301 197 Y HA 0.223 4.775 4.550 0.004 0.000 0.325 197 Y C 1.907 177.348 175.900 -0.765 0.000 1.203 197 Y CA 0.536 58.472 58.100 -0.272 0.000 1.255 197 Y CB 1.420 39.785 38.460 -0.158 0.000 1.232 197 Y HN 0.781 nan 8.280 nan 0.000 0.501 198 S N -0.474 114.741 115.700 -0.808 0.000 2.428 198 S HA -0.024 4.449 4.470 0.005 0.000 0.230 198 S C 0.737 175.066 174.600 -0.452 0.000 1.014 198 S CA 1.048 58.492 58.200 -1.260 0.000 0.957 198 S CB -0.076 62.779 63.200 -0.575 0.000 0.784 198 S HN 0.696 nan 8.310 nan 0.000 0.499 199 T N -0.027 114.397 114.554 -0.216 0.000 2.841 199 T HA 0.666 5.019 4.350 0.005 0.000 0.296 199 T C -0.824 173.817 174.700 -0.098 0.000 1.166 199 T CA -0.260 61.782 62.100 -0.097 0.000 1.007 199 T CB 1.391 70.251 68.868 -0.015 0.000 1.253 199 T HN 0.509 nan 8.240 nan 0.000 0.511 200 A N 2.491 125.250 122.820 -0.102 0.000 2.366 200 A HA 0.632 4.955 4.320 0.005 0.000 0.249 200 A C -2.420 175.153 177.584 -0.018 0.000 1.084 200 A CA -1.052 50.923 52.037 -0.103 0.000 0.794 200 A CB -0.713 18.165 19.000 -0.203 0.000 1.034 200 A HN 0.654 nan 8.150 nan 0.000 0.491 201 P HA 0.244 nan 4.420 nan 0.000 0.262 201 P C 0.981 178.312 177.300 0.052 0.000 1.182 201 P CA 1.935 64.985 63.100 -0.083 0.000 0.761 201 P CB 0.543 32.178 31.700 -0.110 0.000 0.795 202 G N 1.007 109.780 108.800 -0.044 0.000 2.205 202 G HA2 -0.270 3.693 3.960 0.005 0.000 0.261 202 G HA3 -0.270 3.693 3.960 0.005 0.000 0.261 202 G C -0.149 174.647 174.900 -0.172 0.000 0.980 202 G CA -0.221 44.814 45.100 -0.109 0.000 0.632 202 G HN 0.435 nan 8.290 nan 0.000 0.533 203 Y N -0.777 119.466 120.300 -0.096 0.000 2.488 203 Y HA 0.705 5.258 4.550 0.005 0.000 0.325 203 Y C 0.848 176.701 175.900 -0.079 0.000 1.204 203 Y CA -1.297 56.781 58.100 -0.036 0.000 1.229 203 Y CB 0.602 39.079 38.460 0.029 0.000 1.274 203 Y HN 0.130 nan 8.280 nan 0.000 0.493 204 Y N 0.079 120.435 120.300 0.092 0.000 2.314 204 Y HA 0.262 4.815 4.550 0.005 0.000 0.334 204 Y C 0.469 176.307 175.900 -0.103 0.000 1.266 204 Y CA 0.512 58.560 58.100 -0.087 0.000 1.391 204 Y CB 1.057 39.390 38.460 -0.211 0.000 1.306 204 Y HN 0.397 nan 8.280 nan 0.000 0.558 205 S N 2.371 118.046 115.700 -0.042 0.000 2.552 205 S HA 0.388 4.861 4.470 0.005 0.000 0.314 205 S C -1.550 172.863 174.600 -0.311 0.000 1.099 205 S CA -0.756 57.386 58.200 -0.098 0.000 1.070 205 S CB 0.183 63.338 63.200 -0.075 0.000 0.998 205 S HN 0.519 nan 8.310 nan 0.000 0.474 206 W N 3.671 124.685 121.300 -0.476 0.000 2.316 206 W HA 0.597 5.260 4.660 0.004 0.000 0.321 206 W C 0.761 176.822 176.519 -0.763 0.000 1.203 206 W CA -0.547 56.292 57.345 -0.843 0.000 1.214 206 W CB 0.623 28.934 29.460 -1.916 0.000 1.169 206 W HN 0.568 nan 8.180 nan 0.000 0.561 207 R N 3.199 123.557 120.500 -0.237 0.000 2.574 207 R HA 0.242 4.585 4.340 0.005 0.000 0.288 207 R C -1.006 175.367 176.300 0.122 0.000 1.004 207 R CA -0.700 55.372 56.100 -0.046 0.000 0.895 207 R CB 1.167 31.454 30.300 -0.020 0.000 1.191 207 R HN 0.573 nan 8.270 nan 0.000 0.444 208 N N 2.298 121.155 118.700 0.262 0.000 2.426 208 N HA -0.004 4.739 4.740 0.005 0.000 0.257 208 N C 0.390 176.015 175.510 0.193 0.000 1.002 208 N CA -0.016 53.218 53.050 0.306 0.000 0.942 208 N CB 1.660 40.402 38.487 0.426 0.000 1.112 208 N HN 0.777 nan 8.380 nan 0.000 0.499 209 S N 3.229 119.018 115.700 0.147 0.000 2.488 209 S HA -0.172 4.301 4.470 0.005 0.000 0.246 209 S C 1.420 176.080 174.600 0.099 0.000 0.992 209 S CA 0.987 59.249 58.200 0.103 0.000 0.963 209 S CB 0.068 63.318 63.200 0.084 0.000 0.754 209 S HN 0.762 nan 8.310 nan 0.000 0.519 210 K N 0.673 121.144 120.400 0.117 0.000 2.306 210 K HA 0.077 4.400 4.320 0.005 0.000 0.200 210 K C 0.680 177.343 176.600 0.105 0.000 1.083 210 K CA 0.772 57.117 56.287 0.097 0.000 0.959 210 K CB 0.291 32.843 32.500 0.087 0.000 0.994 210 K HN 0.221 nan 8.250 nan 0.000 0.492 211 D N 0.268 120.754 120.400 0.144 0.000 2.366 211 D HA 0.144 4.787 4.640 0.005 0.000 0.205 211 D C 0.859 177.260 176.300 0.170 0.000 1.022 211 D CA 0.935 55.027 54.000 0.154 0.000 0.868 211 D CB 1.027 41.942 40.800 0.191 0.000 0.953 211 D HN 0.445 nan 8.370 nan 0.000 0.514 212 G N 1.126 110.034 108.800 0.179 0.000 2.566 212 G HA2 -0.132 3.831 3.960 0.005 0.000 0.599 212 G HA3 -0.132 3.831 3.960 0.005 0.000 0.599 212 G C -0.170 174.859 174.900 0.216 0.000 1.292 212 G CA -0.325 44.871 45.100 0.160 0.000 0.922 212 G HN 0.306 nan 8.290 nan 0.000 0.514 213 S N -0.350 115.451 115.700 0.168 0.000 2.572 213 S HA 0.327 4.800 4.470 0.005 0.000 0.279 213 S C 1.177 175.929 174.600 0.254 0.000 1.341 213 S CA 0.668 58.969 58.200 0.168 0.000 1.043 213 S CB 0.750 64.030 63.200 0.132 0.000 0.887 213 S HN 0.845 nan 8.310 nan 0.000 0.516 214 W N 1.297 122.564 121.300 -0.055 0.000 2.338 214 W HA -0.044 4.619 4.660 0.004 0.000 0.304 214 W C 1.966 178.290 176.519 -0.325 0.000 1.212 214 W CA -0.091 56.941 57.345 -0.522 0.000 1.264 214 W CB -1.575 27.401 29.460 -0.808 0.000 1.142 214 W HN 0.869 nan 8.180 nan 0.000 0.512 215 F N 1.111 121.077 119.950 0.027 0.000 2.060 215 F HA -0.185 4.345 4.527 0.005 0.000 0.295 215 F C 2.146 177.977 175.800 0.052 0.000 1.120 215 F CA 1.511 59.529 58.000 0.031 0.000 1.205 215 F CB -0.875 38.157 39.000 0.053 0.000 0.986 215 F HN -0.344 nan 8.300 nan 0.000 0.470 216 I N 0.575 121.110 120.570 -0.058 0.000 2.335 216 I HA -0.297 3.876 4.170 0.005 0.000 0.251 216 I C 2.398 178.457 176.117 -0.095 0.000 1.129 216 I CA 1.301 62.504 61.300 -0.161 0.000 1.402 216 I CB -1.581 36.427 38.000 0.013 0.000 1.069 216 I HN 0.401 nan 8.210 nan 0.000 0.424 217 Q N 0.507 120.314 119.800 0.012 0.000 2.002 217 Q HA -0.182 4.161 4.340 0.005 0.000 0.204 217 Q C 2.444 178.476 176.000 0.053 0.000 0.988 217 Q CA 2.467 58.318 55.803 0.080 0.000 0.843 217 Q CB 0.088 28.948 28.738 0.203 0.000 0.908 217 Q HN 0.427 nan 8.270 nan 0.000 0.420 218 S N 0.867 116.590 115.700 0.039 0.000 2.382 218 S HA -0.158 4.315 4.470 0.005 0.000 0.228 218 S C 1.785 176.373 174.600 -0.020 0.000 1.027 218 S CA 0.965 59.200 58.200 0.058 0.000 0.991 218 S CB -0.317 62.934 63.200 0.084 0.000 0.823 218 S HN 0.294 nan 8.310 nan 0.000 0.469 219 L N 1.586 122.699 121.223 -0.183 0.000 1.994 219 L HA -0.086 4.257 4.340 0.005 0.000 0.208 219 L C 2.323 179.155 176.870 -0.064 0.000 1.071 219 L CA 1.685 56.407 54.840 -0.198 0.000 0.745 219 L CB -1.094 40.678 42.059 -0.478 0.000 0.892 219 L HN 0.313 nan 8.230 nan 0.000 0.431 220 C N -0.328 118.930 119.300 -0.069 0.000 2.413 220 C HA -0.143 4.320 4.460 0.005 0.000 0.276 220 C C 3.009 177.999 174.990 -0.001 0.000 1.248 220 C CA 0.721 59.719 59.018 -0.033 0.000 1.742 220 C CB -1.605 26.119 27.740 -0.028 0.000 2.017 220 C HN 0.752 nan 8.230 nan 0.000 0.481 221 A N 0.041 122.872 122.820 0.018 0.000 1.858 221 A HA -0.188 4.135 4.320 0.005 0.000 0.216 221 A C 2.167 179.779 177.584 0.046 0.000 1.190 221 A CA 1.906 53.961 52.037 0.029 0.000 0.617 221 A CB -0.542 18.490 19.000 0.053 0.000 0.827 221 A HN 0.475 nan 8.150 nan 0.000 0.443 222 M N -0.486 119.176 119.600 0.104 0.000 2.117 222 M HA -0.059 4.424 4.480 0.005 0.000 0.262 222 M C 2.198 178.628 176.300 0.217 0.000 1.065 222 M CA 1.264 56.696 55.300 0.220 0.000 1.114 222 M CB -1.446 31.303 32.600 0.248 0.000 1.361 222 M HN 0.394 nan 8.290 nan 0.000 0.408 223 L N -0.355 120.952 121.223 0.140 0.000 2.083 223 L HA -0.220 4.123 4.340 0.005 0.000 0.209 223 L C 2.571 179.477 176.870 0.059 0.000 1.083 223 L CA 1.194 56.104 54.840 0.116 0.000 0.752 223 L CB -0.577 41.489 42.059 0.011 0.000 0.899 223 L HN 0.340 nan 8.230 nan 0.000 0.433 224 K N 0.039 120.447 120.400 0.012 0.000 2.148 224 K HA -0.242 4.081 4.320 0.005 0.000 0.204 224 K C 2.130 178.703 176.600 -0.045 0.000 1.050 224 K CA 1.458 57.734 56.287 -0.018 0.000 0.942 224 K CB 0.088 32.571 32.500 -0.028 0.000 0.724 224 K HN 0.315 nan 8.250 nan 0.000 0.446 225 Q N -1.141 118.598 119.800 -0.102 0.000 2.297 225 Q HA -0.078 4.265 4.340 0.005 0.000 0.203 225 Q C 0.644 176.438 176.000 -0.343 0.000 0.931 225 Q CA 0.852 56.478 55.803 -0.295 0.000 0.885 225 Q CB 0.269 28.694 28.738 -0.522 0.000 0.991 225 Q HN 0.370 nan 8.270 nan 0.000 0.498 226 Y N -1.392 118.977 120.300 0.115 0.000 2.426 226 Y HA 0.450 5.004 4.550 0.006 0.000 0.249 226 Y C 1.807 177.847 175.900 0.233 0.000 1.103 226 Y CA 0.092 58.288 58.100 0.160 0.000 1.256 226 Y CB 0.279 38.839 38.460 0.166 0.000 1.208 226 Y HN 0.197 nan 8.280 nan 0.000 0.519 227 A N 0.618 123.652 122.820 0.357 0.000 2.186 227 A HA -0.189 4.134 4.320 0.005 0.000 0.219 227 A C 1.617 179.497 177.584 0.494 0.000 1.159 227 A CA 1.982 54.269 52.037 0.417 0.000 0.680 227 A CB -0.577 18.582 19.000 0.266 0.000 0.787 227 A HN 0.502 nan 8.150 nan 0.000 0.467 228 D N -1.746 118.877 120.400 0.372 0.000 2.349 228 D HA 0.051 4.694 4.640 0.005 0.000 0.214 228 D C 0.998 177.402 176.300 0.173 0.000 1.063 228 D CA 0.656 54.831 54.000 0.293 0.000 0.847 228 D CB 0.101 40.960 40.800 0.097 0.000 0.933 228 D HN 0.545 nan 8.370 nan 0.000 0.513 229 K N -0.501 120.153 120.400 0.423 0.000 2.826 229 K HA 0.187 4.510 4.320 0.005 0.000 0.195 229 K C 0.343 177.259 176.600 0.527 0.000 1.516 229 K CA -0.241 56.273 56.287 0.379 0.000 1.213 229 K CB 0.589 33.231 32.500 0.236 0.000 1.762 229 K HN -0.039 nan 8.250 nan 0.000 0.583 230 L N 2.578 124.086 121.223 0.474 0.000 2.439 230 L HA 0.264 4.607 4.340 0.005 0.000 0.261 230 L C 0.457 177.523 176.870 0.327 0.000 1.153 230 L CA -0.516 54.557 54.840 0.389 0.000 0.808 230 L CB 0.951 43.162 42.059 0.254 0.000 1.126 230 L HN 0.255 nan 8.230 nan 0.000 0.460 231 E N 0.500 120.757 120.200 0.094 0.000 2.349 231 E HA -0.022 4.331 4.350 0.005 0.000 0.265 231 E C 0.480 177.001 176.600 -0.133 0.000 1.064 231 E CA -0.331 55.806 56.400 -0.439 0.000 0.886 231 E CB 0.967 30.226 29.700 -0.736 0.000 1.036 231 E HN 0.407 nan 8.360 nan 0.000 0.413 232 F N 3.659 123.377 119.950 -0.388 0.000 2.087 232 F HA -0.291 4.239 4.527 0.004 0.000 0.299 232 F C 1.971 177.736 175.800 -0.060 0.000 1.100 232 F CA 1.603 59.507 58.000 -0.161 0.000 1.226 232 F CB -0.167 38.688 39.000 -0.242 0.000 0.983 232 F HN 0.487 nan 8.300 nan 0.000 0.479 233 M N -0.749 118.762 119.600 -0.150 0.000 2.108 233 M HA -0.236 4.247 4.480 0.005 0.000 0.261 233 M C 2.322 178.625 176.300 0.006 0.000 1.066 233 M CA 1.719 56.926 55.300 -0.156 0.000 1.107 233 M CB -1.853 30.681 32.600 -0.111 0.000 1.356 233 M HN 0.351 nan 8.290 nan 0.000 0.406 234 H N -0.598 118.427 119.070 -0.075 0.000 2.389 234 H HA -0.014 4.545 4.556 0.005 0.000 0.299 234 H C 2.209 177.502 175.328 -0.057 0.000 1.081 234 H CA 0.920 56.933 56.048 -0.058 0.000 1.345 234 H CB 0.189 29.927 29.762 -0.039 0.000 1.393 234 H HN 0.305 nan 8.280 nan 0.000 0.520 235 I N 0.691 121.337 120.570 0.127 0.000 2.286 235 I HA -0.238 3.935 4.170 0.005 0.000 0.245 235 I C 2.015 178.173 176.117 0.067 0.000 1.104 235 I CA 0.887 62.267 61.300 0.132 0.000 1.397 235 I CB -0.090 38.097 38.000 0.312 0.000 1.072 235 I HN 0.243 nan 8.210 nan 0.000 0.417 236 L N 0.146 121.339 121.223 -0.050 0.000 2.275 236 L HA -0.141 4.202 4.340 0.005 0.000 0.215 236 L C 2.408 179.277 176.870 -0.001 0.000 1.119 236 L CA 1.105 55.894 54.840 -0.085 0.000 0.790 236 L CB -0.714 41.171 42.059 -0.289 0.000 0.919 236 L HN 0.277 nan 8.230 nan 0.000 0.443 237 T N -1.262 113.292 114.554 0.000 0.000 2.942 237 T HA -0.045 4.308 4.350 0.005 0.000 0.265 237 T C 2.035 176.744 174.700 0.015 0.000 1.062 237 T CA 0.553 62.658 62.100 0.008 0.000 1.139 237 T CB -0.002 68.861 68.868 -0.008 0.000 0.883 237 T HN 0.218 nan 8.240 nan 0.000 0.468 238 R N 0.928 121.434 120.500 0.009 0.000 2.075 238 R HA 0.019 4.362 4.340 0.005 0.000 0.232 238 R C 2.488 178.838 176.300 0.082 0.000 1.126 238 R CA 0.781 56.895 56.100 0.024 0.000 0.963 238 R CB -1.217 29.085 30.300 0.003 0.000 0.858 238 R HN 0.306 nan 8.270 nan 0.000 0.435 239 V N 2.246 122.218 119.914 0.096 0.000 2.392 239 V HA -0.254 3.869 4.120 0.005 0.000 0.249 239 V C 1.878 178.060 176.094 0.147 0.000 1.059 239 V CA 1.825 64.197 62.300 0.120 0.000 1.051 239 V CB -0.633 31.253 31.823 0.105 0.000 0.658 239 V HN 0.268 nan 8.190 nan 0.000 0.455 240 N N 0.069 118.844 118.700 0.126 0.000 2.104 240 N HA -0.181 4.562 4.740 0.005 0.000 0.190 240 N C 1.963 177.532 175.510 0.099 0.000 1.024 240 N CA 1.625 54.744 53.050 0.115 0.000 0.853 240 N CB -0.380 38.151 38.487 0.073 0.000 1.008 240 N HN 0.452 nan 8.380 nan 0.000 0.424 241 R N 0.979 121.526 120.500 0.079 0.000 2.075 241 R HA -0.002 4.341 4.340 0.005 0.000 0.232 241 R C 2.049 178.407 176.300 0.098 0.000 1.126 241 R CA 1.267 57.408 56.100 0.068 0.000 0.963 241 R CB -0.047 30.279 30.300 0.042 0.000 0.858 241 R HN 0.099 nan 8.270 nan 0.000 0.435 242 K N -0.108 120.368 120.400 0.126 0.000 2.032 242 K HA -0.113 4.210 4.320 0.005 0.000 0.209 242 K C 1.804 178.568 176.600 0.273 0.000 1.048 242 K CA 1.696 58.088 56.287 0.176 0.000 0.927 242 K CB 0.037 32.654 32.500 0.194 0.000 0.712 242 K HN 0.085 nan 8.250 nan 0.000 0.441 243 V N 0.917 120.970 119.914 0.231 0.000 2.427 243 V HA -0.193 3.930 4.120 0.005 0.000 0.248 243 V C 2.310 178.536 176.094 0.219 0.000 1.051 243 V CA 1.905 64.330 62.300 0.209 0.000 1.048 243 V CB -0.441 31.482 31.823 0.167 0.000 0.666 243 V HN 0.465 nan 8.190 nan 0.000 0.456 244 A N 0.451 123.365 122.820 0.156 0.000 1.968 244 A HA -0.133 4.190 4.320 0.005 0.000 0.217 244 A C 2.416 180.046 177.584 0.076 0.000 1.169 244 A CA 2.123 54.225 52.037 0.109 0.000 0.638 244 A CB -0.530 18.513 19.000 0.071 0.000 0.812 244 A HN 0.627 nan 8.150 nan 0.000 0.446 245 T N -3.154 111.445 114.554 0.075 0.000 3.004 245 T HA 0.097 4.450 4.350 0.005 0.000 0.243 245 T C 1.468 176.150 174.700 -0.030 0.000 1.020 245 T CA 0.908 63.020 62.100 0.020 0.000 1.145 245 T CB -0.274 68.602 68.868 0.014 0.000 0.876 245 T HN 0.451 nan 8.240 nan 0.000 0.449 246 E N 0.134 120.321 120.200 -0.022 0.000 2.482 246 E HA 0.218 4.571 4.350 0.005 0.000 0.196 246 E C -0.787 175.493 176.600 -0.533 0.000 1.047 246 E CA 0.211 56.467 56.400 -0.241 0.000 0.869 246 E CB 0.025 29.551 29.700 -0.289 0.000 0.836 246 E HN 0.521 nan 8.360 nan 0.000 0.520 247 F N 0.484 120.201 119.950 -0.387 0.000 2.507 247 F HA 0.384 4.914 4.527 0.005 0.000 0.325 247 F C -0.028 175.335 175.800 -0.727 0.000 1.116 247 F CA -0.860 56.666 58.000 -0.789 0.000 0.930 247 F CB 1.970 40.195 39.000 -1.292 0.000 1.146 247 F HN -0.262 nan 8.300 nan 0.000 0.447 248 E N 1.607 121.481 120.200 -0.542 0.000 2.304 248 E HA 0.369 4.722 4.350 0.005 0.000 0.277 248 E C -1.186 175.308 176.600 -0.178 0.000 0.898 248 E CA -0.681 55.550 56.400 -0.281 0.000 0.764 248 E CB 1.708 31.300 29.700 -0.179 0.000 1.216 248 E HN 0.629 nan 8.360 nan 0.000 0.419 249 S N 3.102 118.737 115.700 -0.109 0.000 2.585 249 S HA 0.392 4.865 4.470 0.005 0.000 0.273 249 S C -0.387 174.205 174.600 -0.013 0.000 1.339 249 S CA -0.545 57.551 58.200 -0.173 0.000 1.028 249 S CB 0.543 63.107 63.200 -1.060 0.000 0.906 249 S HN 0.441 nan 8.310 nan 0.000 0.528 250 F N 1.558 121.517 119.950 0.015 0.000 2.536 250 F HA 0.640 5.169 4.527 0.005 0.000 0.322 250 F C -0.416 175.452 175.800 0.114 0.000 1.144 250 F CA -0.206 57.912 58.000 0.195 0.000 0.924 250 F CB 1.799 40.845 39.000 0.077 0.000 1.181 250 F HN 0.823 nan 8.300 nan 0.000 0.438 251 S N 4.843 120.297 115.700 -0.410 0.000 2.536 251 S HA 0.434 4.907 4.470 0.005 0.000 0.271 251 S C 0.055 174.314 174.600 -0.569 0.000 1.134 251 S CA -0.541 57.418 58.200 -0.402 0.000 0.897 251 S CB 0.705 63.946 63.200 0.069 0.000 1.094 251 S HN 0.512 nan 8.310 nan 0.000 0.473 252 F N 1.496 121.310 119.950 -0.226 0.000 2.365 252 F HA 0.193 4.723 4.527 0.005 0.000 0.300 252 F C 1.411 177.149 175.800 -0.102 0.000 1.090 252 F CA 0.328 58.212 58.000 -0.193 0.000 1.408 252 F CB -0.079 38.879 39.000 -0.070 0.000 1.060 252 F HN 0.505 nan 8.300 nan 0.000 0.534 253 D N 0.292 120.769 120.400 0.127 0.000 2.380 253 D HA 0.321 4.964 4.640 0.005 0.000 0.230 253 D C 1.277 177.676 176.300 0.166 0.000 1.154 253 D CA 0.189 54.293 54.000 0.173 0.000 0.859 253 D CB 1.357 42.321 40.800 0.273 0.000 1.045 253 D HN 0.103 nan 8.370 nan 0.000 0.495 254 A N 3.273 126.153 122.820 0.100 0.000 1.997 254 A HA -0.216 4.107 4.320 0.005 0.000 0.221 254 A C 2.046 179.687 177.584 0.095 0.000 1.172 254 A CA 1.899 53.995 52.037 0.099 0.000 0.645 254 A CB -0.542 18.494 19.000 0.059 0.000 0.813 254 A HN 0.628 nan 8.150 nan 0.000 0.454 255 T N -1.266 113.324 114.554 0.061 0.000 2.849 255 T HA -0.089 4.264 4.350 0.005 0.000 0.270 255 T C 0.806 175.326 174.700 -0.300 0.000 1.066 255 T CA 1.497 63.519 62.100 -0.129 0.000 1.130 255 T CB -0.353 68.389 68.868 -0.210 0.000 0.864 255 T HN 0.511 nan 8.240 nan 0.000 0.481 256 F N -0.763 119.253 119.950 0.111 0.000 2.688 256 F HA 0.342 4.872 4.527 0.005 0.000 0.310 256 F C 0.648 176.563 175.800 0.193 0.000 1.098 256 F CA -0.955 57.178 58.000 0.221 0.000 1.228 256 F CB 0.057 39.221 39.000 0.273 0.000 1.042 256 F HN 0.100 nan 8.300 nan 0.000 0.557 257 H N 0.784 119.919 119.070 0.109 0.000 2.525 257 H HA 0.565 5.124 4.556 0.005 0.000 0.339 257 H C 0.746 176.050 175.328 -0.039 0.000 1.109 257 H CA -0.336 55.692 56.048 -0.033 0.000 1.352 257 H CB 1.216 30.912 29.762 -0.109 0.000 1.461 257 H HN 0.196 nan 8.280 nan 0.000 0.533 258 A N 3.127 125.484 122.820 -0.771 0.000 2.791 258 A HA -0.175 4.148 4.320 0.005 0.000 0.292 258 A C -0.272 177.174 177.584 -0.231 0.000 1.487 258 A CA 0.803 52.523 52.037 -0.528 0.000 0.760 258 A CB -2.014 16.666 19.000 -0.533 0.000 1.031 258 A HN 0.505 nan 8.150 nan 0.000 0.503 259 K N 0.285 120.560 120.400 -0.208 0.000 2.123 259 K HA 0.667 4.990 4.320 0.005 0.000 0.259 259 K C 0.379 176.950 176.600 -0.048 0.000 0.960 259 K CA -0.464 55.776 56.287 -0.077 0.000 0.872 259 K CB 1.150 33.682 32.500 0.054 0.000 1.079 259 K HN 0.399 nan 8.250 nan 0.000 0.440 260 K N 1.126 121.576 120.400 0.083 0.000 2.288 260 K HA 0.412 4.735 4.320 0.005 0.000 0.234 260 K C -0.524 176.242 176.600 0.276 0.000 1.037 260 K CA -0.744 55.638 56.287 0.158 0.000 0.914 260 K CB 1.364 33.916 32.500 0.088 0.000 1.197 260 K HN 0.592 nan 8.250 nan 0.000 0.471 261 Q N 0.590 120.569 119.800 0.298 0.000 2.386 261 Q HA 0.454 4.797 4.340 0.005 0.000 0.274 261 Q C -1.922 174.174 176.000 0.160 0.000 1.011 261 Q CA -0.667 55.299 55.803 0.272 0.000 0.867 261 Q CB 1.873 30.879 28.738 0.446 0.000 1.409 261 Q HN 0.473 nan 8.270 nan 0.000 0.395 262 I N 4.343 124.938 120.570 0.042 0.000 2.498 262 I HA 0.603 4.776 4.170 0.005 0.000 0.290 262 I C -2.721 173.394 176.117 -0.005 0.000 1.032 262 I CA -2.266 59.044 61.300 0.017 0.000 1.073 262 I CB 2.090 40.061 38.000 -0.049 0.000 1.251 262 I HN 0.541 nan 8.210 nan 0.000 0.426 263 P HA 0.306 nan 4.420 nan 0.000 0.279 263 P C -1.510 175.776 177.300 -0.024 0.000 1.282 263 P CA -0.530 62.548 63.100 -0.036 0.000 0.788 263 P CB 0.634 32.380 31.700 0.077 0.000 1.139 264 C N 1.710 120.999 119.300 -0.019 0.000 2.442 264 C HA 0.541 5.004 4.460 0.005 0.000 0.335 264 C C -0.648 174.419 174.990 0.128 0.000 1.134 264 C CA -0.600 58.445 59.018 0.045 0.000 1.344 264 C CB -1.425 26.322 27.740 0.012 0.000 1.956 264 C HN 0.377 nan 8.230 nan 0.000 0.438 265 I N 6.442 127.066 120.570 0.090 0.000 2.337 265 I HA 0.338 4.511 4.170 0.005 0.000 0.291 265 I C -0.184 176.006 176.117 0.121 0.000 1.046 265 I CA -0.088 61.262 61.300 0.085 0.000 1.324 265 I CB 1.113 39.123 38.000 0.017 0.000 1.409 265 I HN 0.333 nan 8.210 nan 0.000 0.494 266 V N 5.364 125.393 119.914 0.193 0.000 2.313 266 V HA 0.262 4.385 4.120 0.005 0.000 0.278 266 V C 0.109 176.347 176.094 0.241 0.000 1.017 266 V CA -0.321 62.119 62.300 0.233 0.000 0.823 266 V CB 1.186 33.217 31.823 0.347 0.000 1.010 266 V HN 0.782 nan 8.190 nan 0.000 0.443 267 S N 4.975 120.768 115.700 0.155 0.000 2.478 267 S HA 0.689 5.162 4.470 0.005 0.000 0.312 267 S C -0.012 174.667 174.600 0.132 0.000 1.094 267 S CA -0.579 57.697 58.200 0.126 0.000 1.081 267 S CB 1.245 64.477 63.200 0.053 0.000 1.007 267 S HN 0.663 nan 8.310 nan 0.000 0.475 268 M N 5.015 124.710 119.600 0.159 0.000 2.589 268 M HA 0.413 4.896 4.480 0.005 0.000 0.344 268 M C -0.610 175.754 176.300 0.108 0.000 1.168 268 M CA 0.057 55.450 55.300 0.156 0.000 0.956 268 M CB 0.382 33.130 32.600 0.246 0.000 1.370 268 M HN 0.491 nan 8.290 nan 0.000 0.518 269 L N -0.108 121.152 121.223 0.061 0.000 2.452 269 L HA 0.240 4.583 4.340 0.005 0.000 0.267 269 L C 1.314 178.188 176.870 0.008 0.000 1.188 269 L CA 0.079 54.928 54.840 0.015 0.000 0.821 269 L CB 0.684 42.737 42.059 -0.010 0.000 1.102 269 L HN 0.380 nan 8.230 nan 0.000 0.470 270 T N -2.637 111.911 114.554 -0.010 0.000 3.044 270 T HA 0.283 4.636 4.350 0.005 0.000 0.260 270 T C 0.389 175.075 174.700 -0.023 0.000 1.019 270 T CA -0.226 61.869 62.100 -0.008 0.000 0.921 270 T CB 0.339 69.205 68.868 -0.003 0.000 1.053 270 T HN 0.487 nan 8.240 nan 0.000 0.533 271 K N 0.608 120.982 120.400 -0.043 0.000 2.495 271 K HA 0.487 4.810 4.320 0.005 0.000 0.268 271 K C -1.192 175.352 176.600 -0.094 0.000 1.008 271 K CA -0.859 55.397 56.287 -0.053 0.000 0.882 271 K CB 2.243 34.714 32.500 -0.049 0.000 1.443 271 K HN 0.092 nan 8.250 nan 0.000 0.447 272 E N 1.319 121.457 120.200 -0.102 0.000 2.338 272 E HA 0.162 4.515 4.350 0.005 0.000 0.272 272 E C -0.919 175.485 176.600 -0.326 0.000 1.029 272 E CA -0.202 56.063 56.400 -0.224 0.000 0.872 272 E CB 0.874 30.485 29.700 -0.148 0.000 1.015 272 E HN 0.179 nan 8.360 nan 0.000 0.417 273 L N 4.727 125.642 121.223 -0.514 0.000 2.305 273 L HA 0.374 4.717 4.340 0.005 0.000 0.284 273 L C -1.546 174.776 176.870 -0.912 0.000 1.013 273 L CA -0.692 53.805 54.840 -0.572 0.000 0.819 273 L CB 0.389 42.169 42.059 -0.464 0.000 1.227 273 L HN 0.613 nan 8.230 nan 0.000 0.417 274 Y N 3.694 123.645 120.300 -0.581 0.000 2.361 274 Y HA 0.304 4.857 4.550 0.005 0.000 0.337 274 Y C -0.179 175.269 175.900 -0.754 0.000 0.965 274 Y CA -0.540 57.115 58.100 -0.742 0.000 1.091 274 Y CB 1.574 39.503 38.460 -0.885 0.000 1.182 274 Y HN 0.376 nan 8.280 nan 0.000 0.450 275 F N 4.875 124.686 119.950 -0.232 0.000 2.833 275 F HA 0.227 4.758 4.527 0.006 0.000 0.327 275 F C -0.637 175.203 175.800 0.066 0.000 1.184 275 F CA -0.882 57.061 58.000 -0.095 0.000 1.328 275 F CB -1.077 37.894 39.000 -0.049 0.000 1.440 275 F HN 0.391 nan 8.300 nan 0.000 0.569 276 Y N -2.279 118.163 120.300 0.237 0.000 2.774 276 Y HA 0.548 5.102 4.550 0.006 0.000 0.346 276 Y C -1.106 174.936 175.900 0.237 0.000 1.222 276 Y CA -2.331 55.902 58.100 0.222 0.000 1.088 276 Y CB 0.831 39.378 38.460 0.145 0.000 1.354 276 Y HN 0.115 nan 8.280 nan 0.000 0.455 277 H N 0.000 119.281 119.070 0.351 0.000 2.539 277 H HA 0.000 4.559 4.556 0.005 0.000 0.296 277 H CA 0.000 56.171 56.048 0.205 0.000 1.023 277 H CB 0.000 29.817 29.762 0.091 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496