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 1hcx_1_B DATA FIRST_RESID 192 DATA SEQUENCE GSYPKDKFEK INGTWYYFDS SGYMLADRWR KHTDGNWYWF DNSGEMATGW DATA SEQUENCE KKIADKWYYF NEEGAMKTGW VKYKDTWYYL DAKEGAMVSN AFIQSADGTG DATA SEQUENCE WYYLKPDGTL ADRPEFTVEP DGLITVK 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 192 G C 0.000 174.840 174.900 -0.099 0.000 0.946 192 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 193 S N -0.006 115.625 115.700 -0.114 0.000 2.603 193 S HA 0.408 4.882 4.470 0.005 0.000 0.232 193 S C -0.775 173.367 174.600 -0.764 0.000 1.016 193 S CA -0.187 57.762 58.200 -0.419 0.000 0.976 193 S CB 0.362 63.267 63.200 -0.491 0.000 0.921 193 S HN 0.351 nan 8.310 nan 0.000 0.516 194 Y N 2.719 122.926 120.300 -0.156 0.000 2.705 194 Y HA 0.352 4.900 4.550 -0.004 0.000 0.355 194 Y C -2.608 173.165 175.900 -0.210 0.000 1.039 194 Y CA -3.018 54.975 58.100 -0.179 0.000 1.233 194 Y CB 0.266 38.656 38.460 -0.116 0.000 1.103 194 Y HN 0.036 nan 8.280 nan 0.000 0.624 195 P HA 0.031 nan 4.420 nan 0.000 0.261 195 P C -0.711 176.495 177.300 -0.158 0.000 1.183 195 P CA 0.202 63.114 63.100 -0.314 0.000 0.761 195 P CB 1.095 32.338 31.700 -0.761 0.000 0.785 196 K N 2.161 122.513 120.400 -0.079 0.000 2.443 196 K HA 0.159 4.482 4.320 0.005 0.000 0.252 196 K C -0.573 175.992 176.600 -0.057 0.000 0.933 196 K CA -0.806 55.466 56.287 -0.025 0.000 0.792 196 K CB 1.431 33.933 32.500 0.002 0.000 1.185 196 K HN 0.386 nan 8.250 nan 0.000 0.425 197 D N 3.548 123.911 120.400 -0.060 0.000 2.894 197 D HA -0.211 4.432 4.640 0.005 0.000 0.216 197 D C -0.533 175.619 176.300 -0.246 0.000 1.245 197 D CA 1.520 55.470 54.000 -0.084 0.000 0.728 197 D CB -0.534 40.298 40.800 0.054 0.000 0.924 197 D HN 0.647 nan 8.370 nan 0.000 0.395 198 K N -1.486 118.473 120.400 -0.736 0.000 2.658 198 K HA 0.540 4.863 4.320 0.005 0.000 0.293 198 K C -1.060 175.001 176.600 -0.898 0.000 1.026 198 K CA -0.971 54.955 56.287 -0.602 0.000 0.871 198 K CB 0.714 33.124 32.500 -0.150 0.000 1.524 198 K HN -0.141 nan 8.250 nan 0.000 0.400 199 F N 0.844 120.615 119.950 -0.299 0.000 2.377 199 F HA 0.482 5.008 4.527 -0.000 0.000 0.328 199 F C -0.043 175.892 175.800 0.224 0.000 1.094 199 F CA 0.141 58.130 58.000 -0.018 0.000 1.093 199 F CB 1.685 40.679 39.000 -0.010 0.000 1.214 199 F HN 0.602 nan 8.300 nan 0.000 0.518 200 E N 1.644 122.235 120.200 0.652 0.000 2.397 200 E HA 0.117 4.470 4.350 0.005 0.000 0.293 200 E C -1.478 175.286 176.600 0.274 0.000 0.930 200 E CA -0.797 55.860 56.400 0.429 0.000 0.793 200 E CB 1.444 31.339 29.700 0.324 0.000 1.259 200 E HN 0.487 nan 8.360 nan 0.000 0.406 201 K N 5.676 125.918 120.400 -0.263 0.000 2.250 201 K HA 0.270 4.594 4.320 0.005 0.000 0.285 201 K C -0.596 175.870 176.600 -0.223 0.000 1.097 201 K CA -0.360 55.543 56.287 -0.640 0.000 0.913 201 K CB 0.283 31.936 32.500 -1.413 0.000 1.179 201 K HN 0.317 nan 8.250 nan 0.000 0.462 202 I N 3.630 124.216 120.570 0.026 0.000 2.412 202 I HA 0.114 4.287 4.170 0.005 0.000 0.296 202 I C 0.362 176.506 176.117 0.045 0.000 0.987 202 I CA -0.549 60.772 61.300 0.036 0.000 1.180 202 I CB 0.961 38.989 38.000 0.047 0.000 1.340 202 I HN 0.817 nan 8.210 nan 0.000 0.455 203 N N 4.024 122.711 118.700 -0.022 0.000 2.710 203 N HA -0.237 4.506 4.740 0.005 0.000 0.249 203 N C 0.973 176.471 175.510 -0.021 0.000 1.059 203 N CA 0.664 53.706 53.050 -0.014 0.000 0.720 203 N CB -0.839 37.658 38.487 0.016 0.000 0.983 203 N HN 1.143 nan 8.380 nan 0.000 0.544 204 G N -1.792 106.956 108.800 -0.086 0.000 2.153 204 G HA2 -0.322 3.641 3.960 0.005 0.000 0.252 204 G HA3 -0.322 3.641 3.960 0.005 0.000 0.252 204 G C -0.005 174.805 174.900 -0.151 0.000 0.994 204 G CA 0.732 45.755 45.100 -0.129 0.000 0.698 204 G HN 0.453 nan 8.290 nan 0.000 0.521 205 T N -0.493 113.980 114.554 -0.135 0.000 2.886 205 T HA 0.480 4.833 4.350 0.005 0.000 0.292 205 T C -0.444 174.088 174.700 -0.279 0.000 1.012 205 T CA -0.537 61.459 62.100 -0.174 0.000 0.982 205 T CB 1.205 70.017 68.868 -0.093 0.000 1.018 205 T HN 0.318 nan 8.240 nan 0.000 0.451 206 W N 2.750 123.932 121.300 -0.197 0.000 2.304 206 W HA 0.518 5.176 4.660 -0.003 0.000 0.313 206 W C -0.326 176.016 176.519 -0.296 0.000 1.323 206 W CA -0.245 57.039 57.345 -0.101 0.000 1.223 206 W CB 0.353 29.792 29.460 -0.036 0.000 1.237 206 W HN 0.624 nan 8.180 nan 0.000 0.535 207 Y N 1.127 121.619 120.300 0.320 0.000 2.693 207 Y HA 0.516 5.068 4.550 0.003 0.000 0.331 207 Y C -1.081 174.686 175.900 -0.222 0.000 1.092 207 Y CA -1.696 56.366 58.100 -0.063 0.000 1.131 207 Y CB 1.589 39.829 38.460 -0.367 0.000 1.318 207 Y HN 0.256 nan 8.280 nan 0.000 0.510 208 Y N 0.978 120.785 120.300 -0.821 0.000 2.361 208 Y HA 0.543 5.099 4.550 0.010 0.000 0.328 208 Y C -2.001 173.350 175.900 -0.915 0.000 1.044 208 Y CA -1.426 56.114 58.100 -0.933 0.000 1.085 208 Y CB 0.793 38.325 38.460 -1.547 0.000 1.194 208 Y HN 0.417 nan 8.280 nan 0.000 0.438 209 F N 4.661 124.250 119.950 -0.601 0.000 2.404 209 F HA 0.311 4.844 4.527 0.010 0.000 0.339 209 F C 0.597 176.262 175.800 -0.225 0.000 1.105 209 F CA -0.769 57.047 58.000 -0.307 0.000 1.087 209 F CB 0.765 39.615 39.000 -0.250 0.000 1.143 209 F HN 0.594 nan 8.300 nan 0.000 0.491 210 D N -0.098 120.363 120.400 0.101 0.000 2.249 210 D HA 0.042 4.685 4.640 0.005 0.000 0.269 210 D C 1.222 177.585 176.300 0.104 0.000 1.220 210 D CA 0.159 54.228 54.000 0.115 0.000 1.016 210 D CB -0.401 40.464 40.800 0.109 0.000 1.133 210 D HN 0.372 nan 8.370 nan 0.000 0.533 211 S N -2.236 113.520 115.700 0.095 0.000 2.558 211 S HA 0.047 4.520 4.470 0.005 0.000 0.217 211 S C 1.076 175.728 174.600 0.087 0.000 0.975 211 S CA -0.023 58.220 58.200 0.072 0.000 0.912 211 S CB -0.342 62.891 63.200 0.054 0.000 0.776 211 S HN 0.310 nan 8.310 nan 0.000 0.526 212 S N 0.471 116.258 115.700 0.145 0.000 2.593 212 S HA 0.541 5.014 4.470 0.005 0.000 0.236 212 S C 1.211 175.968 174.600 0.263 0.000 0.991 212 S CA 0.010 58.329 58.200 0.199 0.000 0.963 212 S CB 0.500 63.835 63.200 0.226 0.000 0.865 212 S HN 0.970 nan 8.310 nan 0.000 0.488 213 G N 0.967 109.886 108.800 0.198 0.000 2.141 213 G HA2 -0.269 3.694 3.960 0.005 0.000 0.242 213 G HA3 -0.269 3.694 3.960 0.005 0.000 0.242 213 G C -0.261 174.724 174.900 0.143 0.000 0.982 213 G CA -0.218 44.939 45.100 0.096 0.000 0.662 213 G HN 0.485 nan 8.290 nan 0.000 0.527 214 Y N 0.513 120.917 120.300 0.174 0.000 2.334 214 Y HA 0.681 5.234 4.550 0.006 0.000 0.328 214 Y C 1.358 177.258 175.900 0.001 0.000 1.130 214 Y CA -0.957 57.212 58.100 0.116 0.000 1.163 214 Y CB 0.871 39.349 38.460 0.029 0.000 1.207 214 Y HN 0.167 nan 8.280 nan 0.000 0.471 215 M N 3.929 123.501 119.600 -0.047 0.000 2.238 215 M HA 0.218 4.701 4.480 0.005 0.000 0.347 215 M C -0.571 175.599 176.300 -0.218 0.000 1.173 215 M CA 0.132 55.183 55.300 -0.416 0.000 1.147 215 M CB 0.258 32.627 32.600 -0.384 0.000 1.547 215 M HN 0.405 nan 8.290 nan 0.000 0.455 216 L N 2.395 123.416 121.223 -0.335 0.000 2.417 216 L HA 0.558 4.901 4.340 0.005 0.000 0.268 216 L C 0.169 176.921 176.870 -0.196 0.000 1.158 216 L CA -0.456 54.239 54.840 -0.241 0.000 0.819 216 L CB 0.767 42.616 42.059 -0.349 0.000 1.112 216 L HN 0.880 nan 8.230 nan 0.000 0.458 217 A N 1.598 124.333 122.820 -0.141 0.000 2.429 217 A HA 0.447 4.771 4.320 0.005 0.000 0.289 217 A C -0.767 176.704 177.584 -0.187 0.000 1.043 217 A CA -0.527 51.414 52.037 -0.159 0.000 0.722 217 A CB 0.905 19.853 19.000 -0.086 0.000 1.243 217 A HN 0.815 nan 8.150 nan 0.000 0.415 218 D N 1.214 121.391 120.400 -0.373 0.000 2.746 218 D HA -0.114 4.529 4.640 0.005 0.000 0.241 218 D C -0.121 176.108 176.300 -0.118 0.000 1.140 218 D CA 1.359 55.204 54.000 -0.257 0.000 0.707 218 D CB -0.510 40.289 40.800 -0.002 0.000 1.034 218 D HN 0.647 nan 8.370 nan 0.000 0.423 219 R N -0.940 119.375 120.500 -0.308 0.000 2.710 219 R HA 0.447 4.790 4.340 0.005 0.000 0.270 219 R C -0.602 175.699 176.300 0.000 0.000 1.021 219 R CA -0.563 55.532 56.100 -0.008 0.000 0.889 219 R CB 0.846 31.164 30.300 0.031 0.000 1.243 219 R HN -0.040 nan 8.270 nan 0.000 0.464 220 W N 0.783 122.249 121.300 0.277 0.000 2.516 220 W HA 0.548 5.211 4.660 0.004 0.000 0.343 220 W C 0.359 177.103 176.519 0.376 0.000 1.094 220 W CA -0.285 57.302 57.345 0.403 0.000 1.250 220 W CB 1.140 30.829 29.460 0.383 0.000 1.308 220 W HN 0.238 nan 8.180 nan 0.000 0.588 221 R N 2.485 123.413 120.500 0.713 0.000 2.510 221 R HA 0.250 4.593 4.340 0.005 0.000 0.287 221 R C -1.526 174.878 176.300 0.173 0.000 1.084 221 R CA -0.964 55.306 56.100 0.282 0.000 0.934 221 R CB 1.175 31.376 30.300 -0.165 0.000 1.201 221 R HN 0.443 nan 8.270 nan 0.000 0.431 222 K N 4.008 124.196 120.400 -0.354 0.000 2.262 222 K HA 0.181 4.505 4.320 0.005 0.000 0.282 222 K C -0.600 175.877 176.600 -0.205 0.000 1.066 222 K CA -0.433 55.380 56.287 -0.791 0.000 0.901 222 K CB 0.427 31.959 32.500 -1.614 0.000 1.089 222 K HN 0.785 nan 8.250 nan 0.000 0.476 223 H N 2.156 121.217 119.070 -0.016 0.000 2.534 223 H HA 0.035 4.592 4.556 0.001 0.000 0.364 223 H C 0.468 175.821 175.328 0.042 0.000 1.328 223 H CA -0.159 55.949 56.048 0.101 0.000 1.415 223 H CB 1.509 31.516 29.762 0.408 0.000 1.573 223 H HN 0.640 nan 8.280 nan 0.000 0.601 224 T N 0.118 114.383 114.554 -0.481 0.000 3.007 224 T HA -0.125 4.228 4.350 0.005 0.000 0.270 224 T C 1.019 175.530 174.700 -0.315 0.000 1.107 224 T CA 1.258 63.123 62.100 -0.392 0.000 1.118 224 T CB -0.408 68.225 68.868 -0.392 0.000 0.889 224 T HN 0.622 nan 8.240 nan 0.000 0.506 225 D N -0.385 119.825 120.400 -0.317 0.000 2.349 225 D HA 0.178 4.821 4.640 0.005 0.000 0.215 225 D C 1.538 177.823 176.300 -0.026 0.000 1.016 225 D CA 0.908 54.855 54.000 -0.089 0.000 0.870 225 D CB -0.390 40.438 40.800 0.047 0.000 0.917 225 D HN 0.447 nan 8.370 nan 0.000 0.524 226 G N -0.080 108.693 108.800 -0.045 0.000 2.238 226 G HA2 -0.253 3.710 3.960 0.005 0.000 0.217 226 G HA3 -0.253 3.710 3.960 0.005 0.000 0.217 226 G C 0.026 174.885 174.900 -0.068 0.000 0.996 226 G CA -0.142 44.922 45.100 -0.059 0.000 0.632 226 G HN 0.489 nan 8.290 nan 0.000 0.503 227 N N -0.545 118.151 118.700 -0.007 0.000 2.493 227 N HA 0.539 5.282 4.740 0.005 0.000 0.275 227 N C -0.574 174.871 175.510 -0.108 0.000 1.186 227 N CA -0.355 52.657 53.050 -0.064 0.000 0.978 227 N CB 0.651 39.034 38.487 -0.173 0.000 1.184 227 N HN 0.317 nan 8.380 nan 0.000 0.487 228 W N 0.924 122.176 121.300 -0.080 0.000 2.512 228 W HA 0.420 5.086 4.660 0.010 0.000 0.335 228 W C -0.743 175.804 176.519 0.047 0.000 1.088 228 W CA -0.197 57.224 57.345 0.127 0.000 1.236 228 W CB 0.685 30.229 29.460 0.139 0.000 1.307 228 W HN 0.375 nan 8.180 nan 0.000 0.567 229 Y N 0.776 121.440 120.300 0.606 0.000 2.545 229 Y HA 0.425 4.980 4.550 0.009 0.000 0.348 229 Y C -0.931 174.907 175.900 -0.103 0.000 1.002 229 Y CA -1.375 56.831 58.100 0.176 0.000 1.039 229 Y CB 1.656 40.134 38.460 0.030 0.000 1.271 229 Y HN 0.397 nan 8.280 nan 0.000 0.467 230 W N 3.224 123.988 121.300 -0.893 0.000 2.819 230 W HA 0.725 5.389 4.660 0.007 0.000 0.337 230 W C -2.307 173.411 176.519 -1.336 0.000 1.077 230 W CA -1.566 55.081 57.345 -1.164 0.000 1.226 230 W CB 1.218 29.800 29.460 -1.464 0.000 1.419 230 W HN 0.284 nan 8.180 nan 0.000 0.502 231 F N 5.010 124.222 119.950 -1.230 0.000 2.477 231 F HA 0.231 4.762 4.527 0.006 0.000 0.335 231 F C 0.602 175.507 175.800 -1.492 0.000 1.130 231 F CA -0.992 56.413 58.000 -0.990 0.000 0.948 231 F CB 0.869 39.531 39.000 -0.563 0.000 1.154 231 F HN 0.320 nan 8.300 nan 0.000 0.439 232 D N 0.600 120.373 120.400 -1.046 0.000 2.314 232 D HA -0.081 4.562 4.640 0.005 0.000 0.252 232 D C 1.158 177.216 176.300 -0.403 0.000 1.295 232 D CA -0.159 53.340 54.000 -0.834 0.000 0.995 232 D CB 0.395 41.047 40.800 -0.246 0.000 1.125 232 D HN 0.418 nan 8.370 nan 0.000 0.537 233 N N -0.763 117.830 118.700 -0.177 0.000 2.205 233 N HA -0.200 4.543 4.740 0.005 0.000 0.186 233 N C 1.346 176.826 175.510 -0.049 0.000 1.015 233 N CA 1.534 54.535 53.050 -0.081 0.000 0.862 233 N CB -0.206 38.276 38.487 -0.008 0.000 0.986 233 N HN 0.512 nan 8.380 nan 0.000 0.429 234 S N -1.424 114.257 115.700 -0.031 0.000 2.562 234 S HA 0.236 4.709 4.470 0.005 0.000 0.221 234 S C 1.393 176.045 174.600 0.086 0.000 0.975 234 S CA 0.707 58.925 58.200 0.030 0.000 0.918 234 S CB 0.106 63.335 63.200 0.048 0.000 0.772 234 S HN 0.475 nan 8.310 nan 0.000 0.531 235 G N 0.884 109.686 108.800 0.003 0.000 2.175 235 G HA2 -0.279 3.684 3.960 0.005 0.000 0.244 235 G HA3 -0.279 3.684 3.960 0.005 0.000 0.244 235 G C -0.194 174.710 174.900 0.005 0.000 0.982 235 G CA 0.146 45.275 45.100 0.048 0.000 0.641 235 G HN 0.708 nan 8.290 nan 0.000 0.527 236 E N 0.494 120.624 120.200 -0.116 0.000 2.316 236 E HA 0.464 4.817 4.350 0.005 0.000 0.275 236 E C 1.105 177.633 176.600 -0.120 0.000 1.029 236 E CA -0.742 55.511 56.400 -0.244 0.000 0.871 236 E CB 0.261 29.837 29.700 -0.207 0.000 1.022 236 E HN 0.388 nan 8.360 nan 0.000 0.418 237 M N 4.233 123.831 119.600 -0.002 0.000 2.327 237 M HA 0.058 4.541 4.480 0.005 0.000 0.353 237 M C -0.385 175.716 176.300 -0.332 0.000 1.539 237 M CA -0.021 55.173 55.300 -0.177 0.000 1.039 237 M CB 0.243 32.897 32.600 0.090 0.000 1.967 237 M HN 0.614 nan 8.290 nan 0.000 0.459 238 A N 4.831 127.297 122.820 -0.590 0.000 2.498 238 A HA 0.372 4.695 4.320 0.005 0.000 0.239 238 A C -0.014 177.283 177.584 -0.478 0.000 1.068 238 A CA 0.153 51.855 52.037 -0.559 0.000 0.766 238 A CB 0.193 18.638 19.000 -0.926 0.000 1.003 238 A HN 0.858 nan 8.150 nan 0.000 0.497 239 T N 0.848 115.271 114.554 -0.218 0.000 2.912 239 T HA 0.657 5.011 4.350 0.005 0.000 0.299 239 T C 0.463 175.127 174.700 -0.061 0.000 1.052 239 T CA 0.796 62.830 62.100 -0.111 0.000 0.996 239 T CB 1.371 70.202 68.868 -0.063 0.000 1.070 239 T HN 2.397 nan 8.240 nan 0.000 0.465 240 G N 2.001 110.671 108.800 -0.216 0.000 2.601 240 G HA2 -0.208 3.755 3.960 0.005 0.000 0.252 240 G HA3 -0.208 3.755 3.960 0.005 0.000 0.252 240 G C -0.701 174.083 174.900 -0.194 0.000 1.294 240 G CA -0.255 44.645 45.100 -0.335 0.000 0.912 240 G HN 0.756 nan 8.290 nan 0.000 0.574 241 W N 0.969 122.313 121.300 0.073 0.000 2.190 241 W HA 0.648 5.312 4.660 0.007 0.000 0.330 241 W C 0.737 177.449 176.519 0.321 0.000 1.299 241 W CA 0.199 57.672 57.345 0.212 0.000 1.215 241 W CB 0.798 30.282 29.460 0.041 0.000 1.147 241 W HN 0.365 nan 8.180 nan 0.000 0.563 242 K N 2.287 123.073 120.400 0.642 0.000 2.542 242 K HA 0.213 4.537 4.320 0.005 0.000 0.259 242 K C -1.449 175.212 176.600 0.102 0.000 0.932 242 K CA -1.244 55.245 56.287 0.338 0.000 0.820 242 K CB 2.246 34.868 32.500 0.203 0.000 1.345 242 K HN 0.427 nan 8.250 nan 0.000 0.432 243 K N 3.225 123.386 120.400 -0.398 0.000 2.367 243 K HA 0.421 4.745 4.320 0.005 0.000 0.263 243 K C -0.933 175.344 176.600 -0.538 0.000 1.000 243 K CA -0.558 55.217 56.287 -0.854 0.000 0.891 243 K CB 0.464 31.928 32.500 -1.727 0.000 1.117 243 K HN 0.371 nan 8.250 nan 0.000 0.443 244 I N 3.812 124.153 120.570 -0.380 0.000 2.378 244 I HA 0.298 4.471 4.170 0.005 0.000 0.291 244 I C 0.356 176.404 176.117 -0.114 0.000 0.992 244 I CA -0.085 60.974 61.300 -0.403 0.000 1.154 244 I CB 1.726 39.262 38.000 -0.773 0.000 1.315 244 I HN 0.821 nan 8.210 nan 0.000 0.448 245 A N 4.606 127.372 122.820 -0.090 0.000 2.799 245 A HA -0.263 4.060 4.320 0.005 0.000 0.287 245 A C 0.900 178.454 177.584 -0.051 0.000 1.484 245 A CA 1.179 53.202 52.037 -0.023 0.000 0.813 245 A CB -2.104 16.923 19.000 0.044 0.000 1.009 245 A HN 0.976 nan 8.150 nan 0.000 0.545 246 D N -2.634 117.686 120.400 -0.133 0.000 3.017 246 D HA -0.142 4.501 4.640 0.005 0.000 0.220 246 D C -0.098 176.092 176.300 -0.183 0.000 1.141 246 D CA 2.225 56.127 54.000 -0.164 0.000 0.848 246 D CB -0.829 39.925 40.800 -0.078 0.000 1.102 246 D HN 0.948 nan 8.370 nan 0.000 0.427 247 K N -0.305 119.960 120.400 -0.225 0.000 2.468 247 K HA 0.447 4.771 4.320 0.005 0.000 0.252 247 K C -0.890 175.478 176.600 -0.387 0.000 0.932 247 K CA -0.772 55.365 56.287 -0.249 0.000 0.794 247 K CB 1.250 33.634 32.500 -0.194 0.000 1.241 247 K HN -0.034 nan 8.250 nan 0.000 0.428 248 W N 2.007 123.175 121.300 -0.221 0.000 2.315 248 W HA 0.340 5.002 4.660 0.005 0.000 0.316 248 W C -0.320 176.014 176.519 -0.308 0.000 1.211 248 W CA -0.022 57.286 57.345 -0.061 0.000 1.201 248 W CB 0.547 30.066 29.460 0.098 0.000 1.184 248 W HN 0.416 nan 8.180 nan 0.000 0.544 249 Y N 1.462 121.919 120.300 0.261 0.000 2.545 249 Y HA 0.358 4.912 4.550 0.006 0.000 0.348 249 Y C -1.078 174.602 175.900 -0.366 0.000 1.002 249 Y CA -1.651 56.373 58.100 -0.127 0.000 1.039 249 Y CB 1.515 39.805 38.460 -0.284 0.000 1.271 249 Y HN 0.276 nan 8.280 nan 0.000 0.467 250 Y N 2.846 122.699 120.300 -0.745 0.000 2.328 250 Y HA 0.609 5.163 4.550 0.006 0.000 0.333 250 Y C -1.794 173.639 175.900 -0.778 0.000 0.958 250 Y CA -1.773 55.716 58.100 -1.018 0.000 1.167 250 Y CB 0.513 38.114 38.460 -1.431 0.000 1.151 250 Y HN 0.467 nan 8.280 nan 0.000 0.470 251 F N 5.142 124.625 119.950 -0.778 0.000 2.443 251 F HA 0.377 4.907 4.527 0.005 0.000 0.335 251 F C 0.621 175.982 175.800 -0.733 0.000 1.104 251 F CA -0.824 56.847 58.000 -0.547 0.000 1.013 251 F CB 1.073 39.877 39.000 -0.328 0.000 1.136 251 F HN 0.601 nan 8.300 nan 0.000 0.470 252 N N 1.352 119.893 118.700 -0.266 0.000 2.322 252 N HA 0.058 4.801 4.740 0.005 0.000 0.270 252 N C 0.430 175.861 175.510 -0.131 0.000 1.286 252 N CA -0.676 52.248 53.050 -0.210 0.000 0.948 252 N CB 0.682 39.123 38.487 -0.077 0.000 1.164 252 N HN 0.503 nan 8.380 nan 0.000 0.551 253 E N 0.066 120.224 120.200 -0.071 0.000 2.204 253 E HA -0.145 4.208 4.350 0.005 0.000 0.195 253 E C 0.826 177.400 176.600 -0.044 0.000 0.990 253 E CA 1.080 57.457 56.400 -0.038 0.000 0.821 253 E CB -0.157 29.542 29.700 -0.002 0.000 0.750 253 E HN 0.582 nan 8.360 nan 0.000 0.477 254 E N -0.495 119.674 120.200 -0.052 0.000 2.476 254 E HA 0.067 4.420 4.350 0.005 0.000 0.191 254 E C 1.173 177.734 176.600 -0.065 0.000 1.064 254 E CA 0.547 56.894 56.400 -0.088 0.000 0.866 254 E CB 0.340 30.002 29.700 -0.063 0.000 0.952 254 E HN 0.358 nan 8.360 nan 0.000 0.492 255 G N 1.129 109.910 108.800 -0.032 0.000 2.179 255 G HA2 -0.321 3.642 3.960 0.005 0.000 0.260 255 G HA3 -0.321 3.642 3.960 0.005 0.000 0.260 255 G C 0.544 175.460 174.900 0.025 0.000 0.977 255 G CA 0.202 45.323 45.100 0.034 0.000 0.641 255 G HN 0.513 nan 8.290 nan 0.000 0.533 256 A N 0.767 123.528 122.820 -0.097 0.000 2.409 256 A HA 0.681 5.004 4.320 0.005 0.000 0.267 256 A C 0.699 178.244 177.584 -0.065 0.000 1.127 256 A CA 0.562 52.402 52.037 -0.328 0.000 0.795 256 A CB 0.299 19.173 19.000 -0.210 0.000 1.061 256 A HN 1.312 nan 8.150 nan 0.000 0.502 257 M N 3.696 123.307 119.600 0.019 0.000 2.246 257 M HA 0.134 4.617 4.480 0.005 0.000 0.350 257 M C -0.150 176.053 176.300 -0.162 0.000 1.406 257 M CA 0.556 55.757 55.300 -0.166 0.000 1.089 257 M CB 0.142 32.721 32.600 -0.034 0.000 1.782 257 M HN 0.632 nan 8.290 nan 0.000 0.457 258 K N 3.241 123.507 120.400 -0.223 0.000 2.098 258 K HA 0.512 4.835 4.320 0.005 0.000 0.257 258 K C -0.128 176.383 176.600 -0.149 0.000 0.999 258 K CA -0.455 55.757 56.287 -0.124 0.000 0.924 258 K CB 1.371 33.843 32.500 -0.047 0.000 1.028 258 K HN 0.795 nan 8.250 nan 0.000 0.466 259 T N -2.384 112.092 114.554 -0.129 0.000 2.883 259 T HA 0.711 5.064 4.350 0.005 0.000 0.296 259 T C 0.329 174.886 174.700 -0.239 0.000 1.117 259 T CA -0.178 61.803 62.100 -0.199 0.000 1.006 259 T CB 1.859 70.643 68.868 -0.140 0.000 1.191 259 T HN 0.871 nan 8.240 nan 0.000 0.508 260 G N 0.237 108.748 108.800 -0.482 0.000 2.632 260 G HA2 -0.123 3.840 3.960 0.005 0.000 0.224 260 G HA3 -0.123 3.840 3.960 0.005 0.000 0.224 260 G C -0.976 173.612 174.900 -0.519 0.000 1.341 260 G CA -0.435 44.349 45.100 -0.526 0.000 0.880 260 G HN 0.963 nan 8.290 nan 0.000 0.566 261 W N 0.315 121.589 121.300 -0.042 0.000 2.272 261 W HA 0.516 5.179 4.660 0.005 0.000 0.318 261 W C 0.854 177.538 176.519 0.276 0.000 1.255 261 W CA 0.363 57.808 57.345 0.167 0.000 1.200 261 W CB 1.314 30.834 29.460 0.100 0.000 1.170 261 W HN 0.878 nan 8.180 nan 0.000 0.549 262 V N 0.529 120.798 119.914 0.591 0.000 3.078 262 V HA 0.646 4.769 4.120 0.005 0.000 0.311 262 V C -1.145 175.107 176.094 0.264 0.000 1.138 262 V CA -1.840 60.648 62.300 0.314 0.000 1.007 262 V CB 2.047 33.851 31.823 -0.031 0.000 1.045 262 V HN 0.482 nan 8.190 nan 0.000 0.432 263 K N 1.921 122.232 120.400 -0.147 0.000 2.450 263 K HA 0.553 4.876 4.320 0.005 0.000 0.257 263 K C -2.119 174.406 176.600 -0.124 0.000 0.953 263 K CA -0.686 55.381 56.287 -0.368 0.000 0.844 263 K CB 1.578 33.469 32.500 -1.015 0.000 1.103 263 K HN 0.885 nan 8.250 nan 0.000 0.429 264 Y N 4.695 124.932 120.300 -0.105 0.000 2.328 264 Y HA 0.245 4.798 4.550 0.005 0.000 0.336 264 Y C -0.633 175.269 175.900 0.004 0.000 0.960 264 Y CA -0.679 57.377 58.100 -0.075 0.000 1.134 264 Y CB 0.961 39.369 38.460 -0.086 0.000 1.166 264 Y HN 0.626 nan 8.280 nan 0.000 0.464 265 K N 5.205 125.318 120.400 -0.479 0.000 3.096 265 K HA -0.240 4.084 4.320 0.005 0.000 0.266 265 K C -0.747 175.724 176.600 -0.216 0.000 1.043 265 K CA 1.273 57.307 56.287 -0.422 0.000 0.758 265 K CB -1.548 30.590 32.500 -0.603 0.000 1.260 265 K HN 1.050 nan 8.250 nan 0.000 0.481 266 D N -0.544 119.737 120.400 -0.198 0.000 2.737 266 D HA -0.166 4.478 4.640 0.005 0.000 0.238 266 D C -0.140 176.074 176.300 -0.142 0.000 1.157 266 D CA 2.042 55.928 54.000 -0.189 0.000 0.694 266 D CB -1.097 39.623 40.800 -0.134 0.000 1.021 266 D HN 0.605 nan 8.370 nan 0.000 0.420 267 T N -1.304 113.172 114.554 -0.130 0.000 4.054 267 T HA 0.330 4.683 4.350 0.005 0.000 0.353 267 T C -0.619 174.146 174.700 0.110 0.000 0.979 267 T CA -0.764 61.330 62.100 -0.011 0.000 1.047 267 T CB 0.159 69.050 68.868 0.038 0.000 1.121 267 T HN 0.176 nan 8.240 nan 0.000 0.469 268 W N 3.475 124.838 121.300 0.105 0.000 2.158 268 W HA 0.557 5.219 4.660 0.005 0.000 0.339 268 W C -0.103 176.549 176.519 0.222 0.000 1.294 268 W CA 0.092 57.573 57.345 0.227 0.000 1.231 268 W CB 0.397 29.928 29.460 0.119 0.000 1.143 268 W HN 0.612 nan 8.180 nan 0.000 0.571 269 Y N 0.392 121.068 120.300 0.627 0.000 2.638 269 Y HA 0.410 4.963 4.550 0.006 0.000 0.339 269 Y C -1.202 174.847 175.900 0.248 0.000 1.084 269 Y CA -1.856 56.466 58.100 0.370 0.000 1.068 269 Y CB 1.599 40.237 38.460 0.296 0.000 1.294 269 Y HN 0.295 nan 8.280 nan 0.000 0.480 270 Y N 2.093 122.372 120.300 -0.036 0.000 2.354 270 Y HA 0.666 5.219 4.550 0.006 0.000 0.330 270 Y C -1.864 173.899 175.900 -0.229 0.000 1.011 270 Y CA -1.011 56.810 58.100 -0.464 0.000 1.099 270 Y CB 0.974 38.781 38.460 -1.090 0.000 1.179 270 Y HN 0.469 nan 8.280 nan 0.000 0.442 271 L N 5.319 126.097 121.223 -0.741 0.000 2.282 271 L HA 0.342 4.685 4.340 0.005 0.000 0.288 271 L C -0.230 176.245 176.870 -0.658 0.000 1.033 271 L CA -0.985 53.563 54.840 -0.487 0.000 0.807 271 L CB 1.330 43.180 42.059 -0.348 0.000 1.209 271 L HN 0.663 nan 8.230 nan 0.000 0.423 272 D N 2.043 122.256 120.400 -0.311 0.000 2.658 272 D HA -0.031 4.612 4.640 0.005 0.000 0.230 272 D C 1.133 177.314 176.300 -0.200 0.000 1.118 272 D CA 0.689 54.596 54.000 -0.154 0.000 0.848 272 D CB 1.189 41.936 40.800 -0.089 0.000 1.160 272 D HN 0.674 nan 8.370 nan 0.000 0.497 273 A N 4.326 127.077 122.820 -0.115 0.000 2.024 273 A HA -0.195 4.128 4.320 0.005 0.000 0.220 273 A C 1.798 179.348 177.584 -0.056 0.000 1.164 273 A CA 1.337 53.322 52.037 -0.087 0.000 0.643 273 A CB -0.073 18.940 19.000 0.021 0.000 0.806 273 A HN 0.659 nan 8.150 nan 0.000 0.451 274 K N -1.893 118.477 120.400 -0.049 0.000 2.286 274 K HA 0.084 4.407 4.320 0.005 0.000 0.203 274 K C 1.903 178.440 176.600 -0.104 0.000 1.078 274 K CA 0.532 56.790 56.287 -0.048 0.000 0.957 274 K CB 0.084 32.567 32.500 -0.027 0.000 1.018 274 K HN 0.311 nan 8.250 nan 0.000 0.484 275 E N 0.028 120.152 120.200 -0.128 0.000 2.276 275 E HA -0.051 4.302 4.350 0.005 0.000 0.193 275 E C 1.054 177.542 176.600 -0.187 0.000 0.983 275 E CA 1.059 57.342 56.400 -0.195 0.000 0.861 275 E CB 0.761 30.373 29.700 -0.146 0.000 0.817 275 E HN 0.439 nan 8.360 nan 0.000 0.485 276 G N 0.751 109.467 108.800 -0.141 0.000 2.308 276 G HA2 -0.301 3.663 3.960 0.005 0.000 0.221 276 G HA3 -0.301 3.663 3.960 0.005 0.000 0.221 276 G C 0.572 175.365 174.900 -0.178 0.000 1.032 276 G CA 0.299 45.338 45.100 -0.101 0.000 0.623 276 G HN 0.609 nan 8.290 nan 0.000 0.506 277 A N 1.502 124.129 122.820 -0.321 0.000 2.555 277 A HA 0.503 4.826 4.320 0.005 0.000 0.233 277 A C 0.840 178.248 177.584 -0.293 0.000 1.060 277 A CA 1.166 52.825 52.037 -0.629 0.000 0.759 277 A CB 0.070 18.767 19.000 -0.504 0.000 0.995 277 A HN 1.436 nan 8.150 nan 0.000 0.506 278 M N 3.615 123.103 119.600 -0.186 0.000 2.246 278 M HA 0.256 4.739 4.480 0.005 0.000 0.350 278 M C -0.695 175.613 176.300 0.013 0.000 1.406 278 M CA 0.059 55.376 55.300 0.028 0.000 1.089 278 M CB 0.052 32.800 32.600 0.246 0.000 1.782 278 M HN 0.431 nan 8.290 nan 0.000 0.457 279 V N 5.527 125.461 119.914 0.033 0.000 2.583 279 V HA 0.370 4.493 4.120 0.005 0.000 0.287 279 V C 0.129 176.207 176.094 -0.027 0.000 1.051 279 V CA -0.048 62.262 62.300 0.017 0.000 1.010 279 V CB 1.334 33.196 31.823 0.066 0.000 0.988 279 V HN 0.983 nan 8.190 nan 0.000 0.478 280 S N 4.035 119.702 115.700 -0.056 0.000 2.541 280 S HA 0.478 4.951 4.470 0.005 0.000 0.280 280 S C -0.197 174.322 174.600 -0.136 0.000 1.112 280 S CA -0.492 57.643 58.200 -0.109 0.000 0.925 280 S CB 1.147 64.314 63.200 -0.055 0.000 1.067 280 S HN 1.008 nan 8.310 nan 0.000 0.479 281 N N 0.801 119.349 118.700 -0.253 0.000 2.648 281 N HA -0.176 4.567 4.740 0.005 0.000 0.265 281 N C -0.400 175.027 175.510 -0.138 0.000 1.100 281 N CA 0.510 53.442 53.050 -0.197 0.000 0.715 281 N CB -1.260 37.224 38.487 -0.005 0.000 0.881 281 N HN 1.300 nan 8.380 nan 0.000 0.548 282 A N 1.253 123.864 122.820 -0.348 0.000 2.610 282 A HA 0.704 5.027 4.320 0.005 0.000 0.291 282 A C -1.492 175.963 177.584 -0.216 0.000 1.086 282 A CA -0.580 51.389 52.037 -0.112 0.000 0.677 282 A CB 0.876 19.856 19.000 -0.034 0.000 1.278 282 A HN 0.216 nan 8.150 nan 0.000 0.414 283 F N 1.301 121.345 119.950 0.156 0.000 2.388 283 F HA 0.546 5.076 4.527 0.005 0.000 0.358 283 F C 0.035 176.023 175.800 0.314 0.000 1.122 283 F CA -0.622 57.542 58.000 0.274 0.000 1.056 283 F CB 1.577 40.678 39.000 0.169 0.000 1.155 283 F HN 0.229 nan 8.300 nan 0.000 0.461 284 I N 3.362 124.168 120.570 0.393 0.000 2.330 284 I HA 0.187 4.360 4.170 0.005 0.000 0.289 284 I C 0.159 176.450 176.117 0.289 0.000 1.001 284 I CA -0.732 60.661 61.300 0.156 0.000 1.193 284 I CB 1.296 39.057 38.000 -0.398 0.000 1.345 284 I HN 0.642 nan 8.210 nan 0.000 0.461 285 Q N 4.136 123.986 119.800 0.082 0.000 2.315 285 Q HA 0.038 4.382 4.340 0.005 0.000 0.289 285 Q C 0.476 176.427 176.000 -0.082 0.000 1.044 285 Q CA 0.134 55.721 55.803 -0.359 0.000 0.920 285 Q CB 0.796 29.162 28.738 -0.620 0.000 1.214 285 Q HN 0.805 nan 8.270 nan 0.000 0.392 286 S N 2.656 118.282 115.700 -0.122 0.000 2.589 286 S HA 0.263 4.737 4.470 0.005 0.000 0.265 286 S C 0.983 175.582 174.600 -0.001 0.000 1.342 286 S CA -0.185 58.066 58.200 0.086 0.000 1.005 286 S CB 1.234 64.419 63.200 -0.023 0.000 0.909 286 S HN 0.768 nan 8.310 nan 0.000 0.555 287 A N 1.393 124.245 122.820 0.053 0.000 1.902 287 A HA -0.092 4.231 4.320 0.005 0.000 0.217 287 A C 1.648 179.216 177.584 -0.027 0.000 1.181 287 A CA 1.714 53.764 52.037 0.022 0.000 0.623 287 A CB -1.348 17.673 19.000 0.036 0.000 0.818 287 A HN 1.001 nan 8.150 nan 0.000 0.443 288 D N -1.780 118.595 120.400 -0.042 0.000 2.378 288 D HA 0.249 4.892 4.640 0.005 0.000 0.227 288 D C 1.207 177.450 176.300 -0.094 0.000 1.012 288 D CA 0.905 54.870 54.000 -0.057 0.000 0.905 288 D CB -0.782 39.987 40.800 -0.051 0.000 0.895 288 D HN 0.775 nan 8.370 nan 0.000 0.532 289 G N -0.747 107.965 108.800 -0.146 0.000 2.168 289 G HA2 -0.371 3.592 3.960 0.005 0.000 0.257 289 G HA3 -0.371 3.592 3.960 0.005 0.000 0.257 289 G C 1.093 175.858 174.900 -0.226 0.000 0.997 289 G CA 0.923 45.891 45.100 -0.219 0.000 0.708 289 G HN 0.397 nan 8.290 nan 0.000 0.520 290 T N -0.667 113.772 114.554 -0.192 0.000 2.852 290 T HA 0.397 4.750 4.350 0.005 0.000 0.256 290 T C 1.697 176.288 174.700 -0.181 0.000 1.038 290 T CA 1.984 63.995 62.100 -0.148 0.000 1.141 290 T CB 0.065 68.870 68.868 -0.107 0.000 0.869 290 T HN 1.095 nan 8.240 nan 0.000 0.439 291 G N -1.244 107.396 108.800 -0.267 0.000 3.247 291 G HA2 0.565 4.528 3.960 0.005 0.000 0.226 291 G HA3 0.565 4.528 3.960 0.005 0.000 0.226 291 G C -1.916 172.693 174.900 -0.485 0.000 1.220 291 G CA -0.888 44.071 45.100 -0.236 0.000 0.875 291 G HN 0.308 nan 8.290 nan 0.000 0.606 292 W N -1.847 119.370 121.300 -0.138 0.000 3.083 292 W HA 0.690 5.353 4.660 0.005 0.000 0.333 292 W C -1.672 174.799 176.519 -0.080 0.000 1.217 292 W CA -0.797 56.553 57.345 0.008 0.000 1.170 292 W CB 1.388 30.959 29.460 0.184 0.000 1.437 292 W HN 0.411 nan 8.180 nan 0.000 0.557 293 Y N 0.916 121.493 120.300 0.461 0.000 2.446 293 Y HA 0.425 4.979 4.550 0.006 0.000 0.345 293 Y C -0.805 175.287 175.900 0.320 0.000 0.984 293 Y CA -1.271 57.035 58.100 0.343 0.000 1.058 293 Y CB 1.863 40.507 38.460 0.306 0.000 1.220 293 Y HN 0.340 nan 8.280 nan 0.000 0.455 294 Y N 3.831 124.265 120.300 0.224 0.000 2.335 294 Y HA 0.619 5.172 4.550 0.006 0.000 0.338 294 Y C -1.503 174.355 175.900 -0.070 0.000 0.977 294 Y CA -1.288 56.722 58.100 -0.150 0.000 1.114 294 Y CB 0.758 38.992 38.460 -0.377 0.000 1.182 294 Y HN 0.507 nan 8.280 nan 0.000 0.463 295 L N 7.614 128.289 121.223 -0.913 0.000 2.262 295 L HA 0.410 4.753 4.340 0.005 0.000 0.288 295 L C 0.122 176.373 176.870 -1.031 0.000 1.035 295 L CA -0.814 53.628 54.840 -0.663 0.000 0.820 295 L CB 0.807 42.655 42.059 -0.352 0.000 1.204 295 L HN 0.602 nan 8.230 nan 0.000 0.424 296 K N 3.205 123.219 120.400 -0.644 0.000 2.339 296 K HA -0.015 4.308 4.320 0.005 0.000 0.260 296 K C -1.561 174.891 176.600 -0.247 0.000 0.989 296 K CA -1.122 54.966 56.287 -0.332 0.000 0.888 296 K CB 0.094 32.532 32.500 -0.105 0.000 0.983 296 K HN 0.243 nan 8.250 nan 0.000 0.515 297 P HA -0.178 nan 4.420 nan 0.000 0.222 297 P C 0.150 177.404 177.300 -0.077 0.000 1.142 297 P CA 1.450 64.513 63.100 -0.062 0.000 0.788 297 P CB 0.027 31.721 31.700 -0.010 0.000 0.767 298 D N -2.682 117.653 120.400 -0.108 0.000 2.388 298 D HA 0.170 4.813 4.640 0.005 0.000 0.221 298 D C 1.407 177.609 176.300 -0.164 0.000 1.133 298 D CA 0.059 53.986 54.000 -0.122 0.000 0.831 298 D CB -0.724 40.002 40.800 -0.124 0.000 0.962 298 D HN 0.157 nan 8.370 nan 0.000 0.502 299 G N 0.478 109.175 108.800 -0.172 0.000 2.304 299 G HA2 -0.318 3.645 3.960 0.005 0.000 0.252 299 G HA3 -0.318 3.645 3.960 0.005 0.000 0.252 299 G C 0.626 175.300 174.900 -0.377 0.000 1.014 299 G CA 0.564 45.561 45.100 -0.171 0.000 0.619 299 G HN 0.829 nan 8.290 nan 0.000 0.525 300 T N 0.075 114.352 114.554 -0.463 0.000 2.930 300 T HA 0.553 4.906 4.350 0.005 0.000 0.306 300 T C 0.559 175.094 174.700 -0.275 0.000 1.045 300 T CA 0.021 61.794 62.100 -0.545 0.000 1.134 300 T CB 2.154 70.794 68.868 -0.379 0.000 0.961 300 T HN 1.252 nan 8.240 nan 0.000 0.545 301 L N 2.310 123.445 121.223 -0.148 0.000 2.456 301 L HA 0.511 4.855 4.340 0.005 0.000 0.272 301 L C 0.280 177.165 176.870 0.024 0.000 1.189 301 L CA -0.084 54.773 54.840 0.029 0.000 0.846 301 L CB -0.113 42.044 42.059 0.164 0.000 1.111 301 L HN 0.936 nan 8.230 nan 0.000 0.475 302 A N 3.871 126.739 122.820 0.080 0.000 2.341 302 A HA 0.345 4.669 4.320 0.005 0.000 0.326 302 A C 0.650 178.310 177.584 0.127 0.000 1.402 302 A CA -0.231 51.867 52.037 0.101 0.000 0.957 302 A CB -0.244 18.865 19.000 0.181 0.000 1.151 302 A HN 0.853 nan 8.150 nan 0.000 0.533 303 D N 2.220 122.677 120.400 0.095 0.000 2.224 303 D HA -0.104 4.539 4.640 0.005 0.000 0.205 303 D C 0.487 176.839 176.300 0.086 0.000 0.965 303 D CA 0.842 54.903 54.000 0.102 0.000 0.852 303 D CB 0.204 41.054 40.800 0.083 0.000 0.947 303 D HN 0.515 nan 8.370 nan 0.000 0.494 304 R N 1.339 121.873 120.500 0.057 0.000 2.651 304 R HA 0.309 4.652 4.340 0.005 0.000 0.282 304 R C -2.391 173.903 176.300 -0.010 0.000 1.565 304 R CA -1.188 54.934 56.100 0.037 0.000 1.661 304 R CB 1.646 31.960 30.300 0.023 0.000 1.189 304 R HN 0.185 nan 8.270 nan 0.000 0.621 305 P HA 0.097 nan 4.420 nan 0.000 0.275 305 P C -0.829 176.247 177.300 -0.373 0.000 1.228 305 P CA -0.184 62.762 63.100 -0.257 0.000 0.786 305 P CB 1.271 32.778 31.700 -0.322 0.000 0.927 306 E N 1.633 121.537 120.200 -0.493 0.000 2.155 306 E HA 0.387 4.740 4.350 0.005 0.000 0.264 306 E C -0.834 175.494 176.600 -0.453 0.000 0.886 306 E CA -0.443 55.769 56.400 -0.313 0.000 0.752 306 E CB 0.837 30.447 29.700 -0.150 0.000 1.133 306 E HN 0.339 nan 8.360 nan 0.000 0.414 307 F N 0.763 120.685 119.950 -0.047 0.000 2.440 307 F HA 0.523 5.053 4.527 0.005 0.000 0.328 307 F C 0.682 176.455 175.800 -0.046 0.000 1.070 307 F CA -0.574 57.393 58.000 -0.055 0.000 1.011 307 F CB 1.903 40.873 39.000 -0.049 0.000 1.226 307 F HN 0.128 nan 8.300 nan 0.000 0.491 308 T N 1.504 116.145 114.554 0.145 0.000 2.971 308 T HA 0.598 4.952 4.350 0.005 0.000 0.304 308 T C -1.312 173.419 174.700 0.052 0.000 1.038 308 T CA -0.566 61.573 62.100 0.066 0.000 1.007 308 T CB 1.724 70.605 68.868 0.022 0.000 1.055 308 T HN 0.326 nan 8.240 nan 0.000 0.451 309 V N 3.301 123.230 119.914 0.025 0.000 2.680 309 V HA 0.548 4.671 4.120 0.005 0.000 0.309 309 V C -0.131 175.960 176.094 -0.006 0.000 1.052 309 V CA -0.938 61.363 62.300 0.002 0.000 0.908 309 V CB 2.050 33.863 31.823 -0.018 0.000 1.001 309 V HN 0.837 nan 8.190 nan 0.000 0.431 310 E N 4.765 124.958 120.200 -0.011 0.000 2.222 310 E HA 0.361 4.714 4.350 0.005 0.000 0.267 310 E C -1.703 174.886 176.600 -0.017 0.000 0.963 310 E CA -1.850 54.543 56.400 -0.012 0.000 0.837 310 E CB 1.680 31.374 29.700 -0.010 0.000 1.183 310 E HN 0.403 nan 8.360 nan 0.000 0.403 311 P HA -0.246 nan 4.420 nan 0.000 0.218 311 P C 0.560 177.847 177.300 -0.021 0.000 1.147 311 P CA 1.522 64.612 63.100 -0.018 0.000 0.827 311 P CB 0.110 31.801 31.700 -0.014 0.000 0.778 312 D N -2.092 118.295 120.400 -0.021 0.000 2.340 312 D HA 0.088 4.731 4.640 0.005 0.000 0.220 312 D C 1.495 177.775 176.300 -0.032 0.000 1.039 312 D CA 0.716 54.701 54.000 -0.024 0.000 0.866 312 D CB -0.580 40.208 40.800 -0.021 0.000 0.913 312 D HN 0.299 nan 8.370 nan 0.000 0.523 313 G N 0.189 108.968 108.800 -0.035 0.000 2.195 313 G HA2 -0.255 3.708 3.960 0.005 0.000 0.224 313 G HA3 -0.255 3.708 3.960 0.005 0.000 0.224 313 G C 0.038 174.909 174.900 -0.049 0.000 0.990 313 G CA -0.038 45.034 45.100 -0.048 0.000 0.639 313 G HN 0.438 nan 8.290 nan 0.000 0.514 314 L N 2.408 123.611 121.223 -0.035 0.000 2.700 314 L HA 0.421 4.765 4.340 0.005 0.000 0.272 314 L C 0.622 177.480 176.870 -0.020 0.000 1.176 314 L CA 0.285 55.108 54.840 -0.027 0.000 0.961 314 L CB -0.068 41.981 42.059 -0.016 0.000 1.249 314 L HN 0.232 nan 8.230 nan 0.000 0.487 315 I N 4.875 125.431 120.570 -0.023 0.000 2.342 315 I HA 0.280 4.453 4.170 0.005 0.000 0.291 315 I C 0.421 176.565 176.117 0.045 0.000 1.010 315 I CA -0.359 60.948 61.300 0.011 0.000 1.308 315 I CB 1.017 39.008 38.000 -0.015 0.000 1.400 315 I HN 0.686 nan 8.210 nan 0.000 0.488 316 T N 3.641 118.224 114.554 0.049 0.000 2.823 316 T HA 0.739 5.092 4.350 0.005 0.000 0.279 316 T C -0.397 174.281 174.700 -0.036 0.000 0.998 316 T CA -0.706 61.401 62.100 0.012 0.000 0.994 316 T CB 1.717 70.582 68.868 -0.006 0.000 0.960 316 T HN 0.212 nan 8.240 nan 0.000 0.448 317 V N 2.372 122.192 119.914 -0.157 0.000 2.881 317 V HA 0.825 4.948 4.120 0.005 0.000 0.316 317 V C 0.097 175.976 176.094 -0.359 0.000 1.070 317 V CA -0.930 61.112 62.300 -0.431 0.000 0.976 317 V CB 1.756 33.051 31.823 -0.880 0.000 1.038 317 V HN 1.144 nan 8.190 nan 0.000 0.446 318 K N 0.000 120.160 120.400 -0.400 0.000 2.780 318 K HA 0.000 4.323 4.320 0.005 0.000 0.191 318 K CA 0.000 56.158 56.287 -0.214 0.000 0.838 318 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543