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 3nng_1_A DATA FIRST_RESID 186 DATA SEQUENCE TKPGNWSAVD RSAWSVSCSN VYADDDAKYG AHLAIDGEIN TTWFTWGVAN DATA SEQUENCE AGECWWNTVL DRPVTLTGFS VTKQSAYGSG YNLRSAEIKV RKEGETEWVT DATA SEQUENCE YPRVLTFRNF KGADPQYAAI EPPIPNVKEF RINCLTPDNY TGFAEINLYE DATA SEQUENCE KQL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 186 T C 0.000 174.357 174.700 -0.571 0.000 1.109 186 T CA 0.000 62.014 62.100 -0.143 0.000 1.349 186 T CB 0.000 68.913 68.868 0.076 0.000 0.612 187 K N 2.905 122.745 120.400 -0.934 0.000 2.248 187 K HA 0.538 4.859 4.320 0.001 0.000 0.281 187 K C -2.567 173.444 176.600 -0.982 0.000 1.054 187 K CA -1.581 53.774 56.287 -1.553 0.000 0.903 187 K CB 0.568 32.248 32.500 -1.368 0.000 1.077 187 K HN -0.043 nan 8.250 nan 0.000 0.474 188 P HA -0.071 nan 4.420 nan 0.000 0.263 188 P C 0.634 177.590 177.300 -0.574 0.000 1.168 188 P CA 0.147 62.690 63.100 -0.928 0.000 0.759 188 P CB 0.765 31.553 31.700 -1.520 0.000 0.782 189 G N 3.071 111.686 108.800 -0.308 0.000 2.440 189 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 189 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 189 G C 0.977 175.845 174.900 -0.052 0.000 1.154 189 G CA 0.582 45.587 45.100 -0.159 0.000 0.767 189 G HN 0.677 nan 8.290 nan 0.000 0.552 190 N N -0.805 117.908 118.700 0.021 0.000 2.314 190 N HA 0.010 4.751 4.740 0.001 0.000 0.200 190 N C -0.472 175.209 175.510 0.284 0.000 1.135 190 N CA -0.499 52.630 53.050 0.131 0.000 0.835 190 N CB -0.125 38.436 38.487 0.123 0.000 0.989 190 N HN 0.221 nan 8.380 nan 0.000 0.478 191 W N 1.202 122.466 121.300 -0.059 0.000 2.287 191 W HA 0.445 5.105 4.660 0.000 0.000 0.313 191 W C 0.336 176.918 176.519 0.104 0.000 1.267 191 W CA -1.019 56.317 57.345 -0.014 0.000 1.201 191 W CB 0.739 30.056 29.460 -0.238 0.000 1.196 191 W HN -0.174 nan 8.180 nan 0.000 0.536 192 S N 2.532 118.452 115.700 0.367 0.000 2.498 192 S HA 0.701 5.171 4.470 0.001 0.000 0.317 192 S C -0.195 174.605 174.600 0.334 0.000 1.090 192 S CA -0.733 57.649 58.200 0.303 0.000 1.089 192 S CB 0.339 63.633 63.200 0.157 0.000 0.997 192 S HN 0.521 nan 8.310 nan 0.000 0.470 193 A N 4.257 127.265 122.820 0.314 0.000 2.546 193 A HA 0.381 4.702 4.320 0.001 0.000 0.243 193 A C 0.122 177.652 177.584 -0.089 0.000 1.063 193 A CA -0.126 51.870 52.037 -0.068 0.000 0.757 193 A CB -0.019 18.957 19.000 -0.040 0.000 0.991 193 A HN 0.754 nan 8.150 nan 0.000 0.503 194 V N 3.772 123.593 119.914 -0.155 0.000 2.488 194 V HA 0.081 4.201 4.120 0.001 0.000 0.277 194 V C 0.572 176.534 176.094 -0.220 0.000 1.046 194 V CA -0.257 62.004 62.300 -0.067 0.000 0.986 194 V CB 1.015 32.909 31.823 0.120 0.000 0.989 194 V HN 1.026 nan 8.190 nan 0.000 0.475 195 D N 4.402 124.693 120.400 -0.181 0.000 2.493 195 D HA 0.018 4.658 4.640 0.001 0.000 0.240 195 D C 0.953 176.907 176.300 -0.576 0.000 1.142 195 D CA 0.478 54.310 54.000 -0.278 0.000 0.872 195 D CB 0.626 41.338 40.800 -0.146 0.000 1.173 195 D HN 0.497 nan 8.370 nan 0.000 0.467 196 R N 1.610 121.651 120.500 -0.765 0.000 2.365 196 R HA 0.051 4.391 4.340 0.001 0.000 0.223 196 R C 1.983 177.917 176.300 -0.609 0.000 0.899 196 R CA 0.479 55.767 56.100 -1.354 0.000 1.059 196 R CB 0.163 29.738 30.300 -1.209 0.000 1.086 196 R HN 0.548 nan 8.270 nan 0.000 0.522 197 S N 0.449 115.964 115.700 -0.309 0.000 2.469 197 S HA -0.086 4.384 4.470 0.001 0.000 0.238 197 S C 1.704 176.291 174.600 -0.021 0.000 0.998 197 S CA 1.089 59.220 58.200 -0.115 0.000 0.957 197 S CB 0.142 63.294 63.200 -0.080 0.000 0.764 197 S HN 0.303 nan 8.310 nan 0.000 0.514 198 A N -0.602 122.226 122.820 0.013 0.000 2.470 198 A HA 0.407 4.728 4.320 0.001 0.000 0.251 198 A C 0.031 177.777 177.584 0.269 0.000 1.245 198 A CA -0.745 51.361 52.037 0.116 0.000 0.932 198 A CB -0.229 18.830 19.000 0.097 0.000 1.037 198 A HN 0.479 nan 8.150 nan 0.000 0.522 199 W N 0.200 121.515 121.300 0.024 0.000 2.170 199 W HA 0.390 5.050 4.660 0.000 0.000 0.342 199 W C 0.805 177.334 176.519 0.017 0.000 1.294 199 W CA -0.226 57.135 57.345 0.026 0.000 1.246 199 W CB 0.278 29.775 29.460 0.060 0.000 1.156 199 W HN 0.140 nan 8.180 nan 0.000 0.572 200 S N 2.890 118.694 115.700 0.174 0.000 2.594 200 S HA 0.574 5.044 4.470 0.001 0.000 0.322 200 S C -0.948 173.640 174.600 -0.019 0.000 1.085 200 S CA -0.730 57.513 58.200 0.071 0.000 1.116 200 S CB -0.187 63.030 63.200 0.027 0.000 0.979 200 S HN 0.342 nan 8.310 nan 0.000 0.465 201 V N 3.078 122.977 119.914 -0.023 0.000 2.769 201 V HA 1.039 5.160 4.120 0.001 0.000 0.312 201 V C -0.270 175.683 176.094 -0.235 0.000 1.058 201 V CA -0.493 61.665 62.300 -0.236 0.000 0.952 201 V CB 1.465 33.186 31.823 -0.171 0.000 1.019 201 V HN 0.949 nan 8.190 nan 0.000 0.445 202 S N 2.058 117.511 115.700 -0.412 0.000 2.656 202 S HA 0.913 5.384 4.470 0.001 0.000 0.273 202 S C -0.416 173.930 174.600 -0.424 0.000 1.168 202 S CA -0.205 57.848 58.200 -0.244 0.000 0.817 202 S CB 1.251 64.440 63.200 -0.018 0.000 1.146 202 S HN 2.409 nan 8.310 nan 0.000 0.475 203 C N -0.316 118.729 119.300 -0.426 0.000 3.323 203 C HA 0.847 5.307 4.460 0.001 0.000 0.324 203 C C 1.817 176.107 174.990 -1.166 0.000 1.428 203 C CA 0.017 58.562 59.018 -0.788 0.000 1.368 203 C CB 0.689 28.193 27.740 -0.393 0.000 1.731 203 C HN 1.306 nan 8.230 nan 0.000 0.455 204 S N 1.428 116.200 115.700 -1.548 0.000 2.356 204 S HA -0.014 4.456 4.470 0.001 0.000 0.223 204 S C 0.340 174.738 174.600 -0.337 0.000 1.032 204 S CA 1.385 58.870 58.200 -1.191 0.000 1.005 204 S CB -0.816 61.782 63.200 -1.004 0.000 0.867 204 S HN 0.915 nan 8.310 nan 0.000 0.449 205 N N -1.386 117.266 118.700 -0.080 0.000 2.710 205 N HA 0.568 5.308 4.740 0.001 0.000 0.257 205 N C -2.258 173.412 175.510 0.267 0.000 1.327 205 N CA -0.698 52.431 53.050 0.132 0.000 0.861 205 N CB 2.463 41.102 38.487 0.253 0.000 1.532 205 N HN -0.001 nan 8.380 nan 0.000 0.499 206 V N 2.129 122.223 119.914 0.299 0.000 2.417 206 V HA 0.268 4.388 4.120 0.001 0.000 0.291 206 V C -0.706 175.545 176.094 0.261 0.000 1.024 206 V CA -0.591 61.888 62.300 0.299 0.000 0.861 206 V CB 0.772 32.772 31.823 0.296 0.000 0.985 206 V HN 0.655 nan 8.190 nan 0.000 0.436 207 Y N 4.839 125.081 120.300 -0.097 0.000 2.811 207 Y HA 0.248 4.798 4.550 0.001 0.000 0.334 207 Y C 1.185 177.031 175.900 -0.090 0.000 1.247 207 Y CA 0.862 58.682 58.100 -0.466 0.000 1.526 207 Y CB 0.352 38.406 38.460 -0.677 0.000 1.284 207 Y HN 1.053 nan 8.280 nan 0.000 0.586 208 A N 3.958 126.311 122.820 -0.778 0.000 2.861 208 A HA -0.307 4.013 4.320 0.001 0.000 0.261 208 A C 0.761 178.371 177.584 0.044 0.000 1.351 208 A CA 1.068 52.906 52.037 -0.331 0.000 0.904 208 A CB -2.239 16.607 19.000 -0.257 0.000 1.076 208 A HN 0.982 nan 8.150 nan 0.000 0.729 209 D N -1.087 119.409 120.400 0.159 0.000 2.792 209 D HA -0.176 4.465 4.640 0.001 0.000 0.231 209 D C -0.222 176.171 176.300 0.155 0.000 1.160 209 D CA 1.921 56.023 54.000 0.169 0.000 0.697 209 D CB -0.820 40.054 40.800 0.124 0.000 1.070 209 D HN 0.835 nan 8.370 nan 0.000 0.426 210 D N 0.316 120.841 120.400 0.208 0.000 2.493 210 D HA 0.113 4.753 4.640 0.001 0.000 0.235 210 D C 0.930 177.344 176.300 0.189 0.000 1.117 210 D CA -0.471 53.637 54.000 0.180 0.000 0.930 210 D CB 0.726 41.643 40.800 0.195 0.000 1.010 210 D HN -0.132 nan 8.370 nan 0.000 0.514 211 D N 2.317 122.820 120.400 0.171 0.000 2.117 211 D HA -0.128 4.513 4.640 0.001 0.000 0.197 211 D C 1.796 178.232 176.300 0.227 0.000 0.987 211 D CA 1.206 55.335 54.000 0.214 0.000 0.829 211 D CB 0.299 41.214 40.800 0.192 0.000 0.961 211 D HN 0.428 nan 8.370 nan 0.000 0.460 212 A N 0.112 123.022 122.820 0.149 0.000 1.972 212 A HA -0.161 4.159 4.320 0.001 0.000 0.219 212 A C 2.158 179.751 177.584 0.015 0.000 1.169 212 A CA 1.618 53.730 52.037 0.124 0.000 0.635 212 A CB -0.371 18.664 19.000 0.059 0.000 0.810 212 A HN 0.230 nan 8.150 nan 0.000 0.446 213 K N -2.901 117.436 120.400 -0.106 0.000 2.276 213 K HA 0.085 4.405 4.320 0.001 0.000 0.198 213 K C 0.016 176.323 176.600 -0.488 0.000 1.052 213 K CA 0.563 56.612 56.287 -0.397 0.000 0.984 213 K CB 0.266 32.366 32.500 -0.667 0.000 0.836 213 K HN 0.492 nan 8.250 nan 0.000 0.490 214 Y N -0.690 119.655 120.300 0.076 0.000 2.779 214 Y HA 0.329 4.880 4.550 0.001 0.000 0.251 214 Y C 0.529 176.540 175.900 0.186 0.000 1.145 214 Y CA -0.746 57.414 58.100 0.100 0.000 1.201 214 Y CB 0.681 39.228 38.460 0.144 0.000 1.281 214 Y HN -0.046 nan 8.280 nan 0.000 0.563 215 G N 0.164 109.105 108.800 0.235 0.000 2.606 215 G HA2 0.341 4.302 3.960 0.001 0.000 0.252 215 G HA3 0.341 4.302 3.960 0.001 0.000 0.252 215 G C 1.122 176.175 174.900 0.256 0.000 1.206 215 G CA 0.174 45.434 45.100 0.268 0.000 0.861 215 G HN 0.347 nan 8.290 nan 0.000 0.561 216 A N 0.229 123.229 122.820 0.301 0.000 1.940 216 A HA -0.154 4.166 4.320 0.001 0.000 0.219 216 A C 2.025 179.847 177.584 0.398 0.000 1.176 216 A CA 2.072 54.246 52.037 0.229 0.000 0.631 216 A CB -0.817 18.126 19.000 -0.095 0.000 0.814 216 A HN 0.904 nan 8.150 nan 0.000 0.446 217 H N -0.576 118.668 119.070 0.290 0.000 2.491 217 H HA 0.047 4.603 4.556 0.001 0.000 0.290 217 H C 1.674 177.159 175.328 0.262 0.000 1.050 217 H CA 1.239 57.449 56.048 0.269 0.000 1.309 217 H CB -0.721 29.142 29.762 0.168 0.000 1.392 217 H HN 0.463 nan 8.280 nan 0.000 0.554 218 L N 0.717 121.775 121.223 -0.275 0.000 2.362 218 L HA -0.002 4.338 4.340 0.001 0.000 0.219 218 L C 2.791 179.724 176.870 0.104 0.000 1.134 218 L CA 0.662 55.449 54.840 -0.088 0.000 0.807 218 L CB -0.359 41.622 42.059 -0.130 0.000 0.927 218 L HN 0.334 nan 8.230 nan 0.000 0.447 219 A N 0.662 123.613 122.820 0.218 0.000 2.168 219 A HA 0.018 4.338 4.320 0.001 0.000 0.215 219 A C 1.688 179.354 177.584 0.138 0.000 1.152 219 A CA 0.783 52.942 52.037 0.203 0.000 0.716 219 A CB -0.456 18.630 19.000 0.142 0.000 0.794 219 A HN 0.593 nan 8.150 nan 0.000 0.465 220 I N -3.745 116.943 120.570 0.197 0.000 3.658 220 I HA 0.304 4.474 4.170 0.001 0.000 0.328 220 I C 0.114 176.270 176.117 0.065 0.000 1.567 220 I CA -0.028 61.349 61.300 0.128 0.000 1.078 220 I CB 0.661 38.812 38.000 0.251 0.000 1.267 220 I HN 0.040 nan 8.210 nan 0.000 0.495 221 D N 0.624 121.066 120.400 0.070 0.000 2.369 221 D HA 0.211 4.851 4.640 0.001 0.000 0.211 221 D C 1.569 177.879 176.300 0.016 0.000 1.077 221 D CA 0.445 54.477 54.000 0.053 0.000 0.842 221 D CB 0.436 41.288 40.800 0.087 0.000 0.947 221 D HN 0.458 nan 8.370 nan 0.000 0.509 222 G N 0.182 108.982 108.800 -0.000 0.000 2.176 222 G HA2 -0.287 3.674 3.960 0.001 0.000 0.253 222 G HA3 -0.287 3.674 3.960 0.001 0.000 0.253 222 G C -0.039 174.860 174.900 -0.002 0.000 0.979 222 G CA 0.286 45.380 45.100 -0.010 0.000 0.641 222 G HN 0.603 nan 8.290 nan 0.000 0.530 223 E N -0.118 120.085 120.200 0.005 0.000 2.176 223 E HA 0.664 5.015 4.350 0.001 0.000 0.267 223 E C 1.029 177.626 176.600 -0.004 0.000 0.893 223 E CA -0.861 55.539 56.400 0.000 0.000 0.761 223 E CB 1.011 30.712 29.700 0.001 0.000 1.133 223 E HN 0.172 nan 8.360 nan 0.000 0.409 224 I N 4.076 124.640 120.570 -0.011 0.000 2.493 224 I HA -0.068 4.103 4.170 0.001 0.000 0.254 224 I C 0.761 176.860 176.117 -0.029 0.000 1.160 224 I CA 1.070 62.358 61.300 -0.020 0.000 1.445 224 I CB 0.052 38.039 38.000 -0.022 0.000 1.086 224 I HN 0.515 nan 8.210 nan 0.000 0.433 225 N N 0.245 118.927 118.700 -0.031 0.000 2.398 225 N HA 0.050 4.790 4.740 0.001 0.000 0.188 225 N C 0.128 175.606 175.510 -0.054 0.000 1.122 225 N CA 0.737 53.758 53.050 -0.048 0.000 0.866 225 N CB -0.076 38.381 38.487 -0.049 0.000 0.970 225 N HN 0.460 nan 8.380 nan 0.000 0.462 226 T N -2.455 112.079 114.554 -0.033 0.000 2.855 226 T HA 0.527 4.877 4.350 0.001 0.000 0.281 226 T C -0.130 174.573 174.700 0.006 0.000 1.007 226 T CA -0.636 61.445 62.100 -0.031 0.000 1.009 226 T CB 2.763 71.618 68.868 -0.022 0.000 0.983 226 T HN -0.163 nan 8.240 nan 0.000 0.455 227 T N 1.701 116.273 114.554 0.030 0.000 2.923 227 T HA 0.460 4.811 4.350 0.001 0.000 0.311 227 T C -1.902 172.917 174.700 0.199 0.000 1.183 227 T CA -0.766 61.394 62.100 0.100 0.000 1.020 227 T CB 1.151 70.055 68.868 0.059 0.000 1.165 227 T HN 0.767 nan 8.240 nan 0.000 0.482 228 W N 5.799 127.106 121.300 0.011 0.000 2.238 228 W HA 0.623 5.284 4.660 0.001 0.000 0.321 228 W C -1.719 174.827 176.519 0.046 0.000 1.293 228 W CA -0.969 56.380 57.345 0.006 0.000 1.204 228 W CB 0.253 29.637 29.460 -0.127 0.000 1.167 228 W HN 0.501 nan 8.180 nan 0.000 0.553 229 F N 5.515 124.998 119.950 -0.778 0.000 2.608 229 F HA 0.556 5.083 4.527 0.001 0.000 0.309 229 F C -0.454 174.775 175.800 -0.952 0.000 1.103 229 F CA -0.384 57.066 58.000 -0.916 0.000 0.954 229 F CB 1.851 40.461 39.000 -0.650 0.000 1.267 229 F HN 0.369 nan 8.300 nan 0.000 0.444 230 T N 3.078 116.745 114.554 -1.478 0.000 2.711 230 T HA 0.306 4.656 4.350 0.001 0.000 0.302 230 T C -1.789 172.453 174.700 -0.763 0.000 1.373 230 T CA -0.514 61.078 62.100 -0.848 0.000 1.000 230 T CB 0.719 69.212 68.868 -0.625 0.000 1.483 230 T HN 0.495 nan 8.240 nan 0.000 0.499 231 W N 1.650 122.760 121.300 -0.317 0.000 2.190 231 W HA 0.461 5.122 4.660 0.000 0.000 0.330 231 W C 1.149 177.435 176.519 -0.388 0.000 1.299 231 W CA -0.150 56.971 57.345 -0.373 0.000 1.215 231 W CB 0.249 29.559 29.460 -0.251 0.000 1.147 231 W HN 0.929 nan 8.180 nan 0.000 0.563 232 G N 0.751 109.407 108.800 -0.241 0.000 2.621 232 G HA2 0.247 4.208 3.960 0.001 0.000 0.271 232 G HA3 0.247 4.208 3.960 0.001 0.000 0.271 232 G C 0.903 175.773 174.900 -0.049 0.000 1.236 232 G CA -0.048 44.968 45.100 -0.139 0.000 0.958 232 G HN 0.496 nan 8.290 nan 0.000 0.512 233 V N -2.267 117.647 119.914 -0.000 0.000 2.594 233 V HA -0.032 4.089 4.120 0.001 0.000 0.253 233 V C 2.739 178.827 176.094 -0.008 0.000 1.069 233 V CA 2.226 64.539 62.300 0.022 0.000 1.082 233 V CB -1.140 30.714 31.823 0.052 0.000 0.680 233 V HN 0.788 nan 8.190 nan 0.000 0.469 234 A N 1.027 123.830 122.820 -0.028 0.000 1.929 234 A HA -0.080 4.240 4.320 0.001 0.000 0.216 234 A C 2.031 179.584 177.584 -0.052 0.000 1.176 234 A CA 1.880 53.899 52.037 -0.031 0.000 0.628 234 A CB -0.648 18.336 19.000 -0.026 0.000 0.816 234 A HN 0.628 nan 8.150 nan 0.000 0.444 235 N N 0.492 119.143 118.700 -0.082 0.000 2.178 235 N HA 0.062 4.803 4.740 0.001 0.000 0.189 235 N C 1.691 177.118 175.510 -0.138 0.000 1.048 235 N CA 1.813 54.803 53.050 -0.101 0.000 0.855 235 N CB -0.743 37.695 38.487 -0.082 0.000 1.028 235 N HN 0.347 nan 8.380 nan 0.000 0.441 236 A N -0.631 122.105 122.820 -0.139 0.000 2.238 236 A HA 0.433 4.753 4.320 0.001 0.000 0.208 236 A C 1.579 179.109 177.584 -0.089 0.000 1.177 236 A CA 1.110 53.037 52.037 -0.183 0.000 0.804 236 A CB -0.560 18.338 19.000 -0.171 0.000 0.823 236 A HN 0.447 nan 8.150 nan 0.000 0.482 237 G N -0.409 108.364 108.800 -0.046 0.000 2.320 237 G HA2 -0.297 3.663 3.960 0.001 0.000 0.242 237 G HA3 -0.297 3.663 3.960 0.001 0.000 0.242 237 G C 0.089 175.012 174.900 0.038 0.000 1.033 237 G CA 0.693 45.787 45.100 -0.010 0.000 0.620 237 G HN 1.212 nan 8.290 nan 0.000 0.517 238 E N -1.852 118.387 120.200 0.065 0.000 2.433 238 E HA 0.617 4.968 4.350 0.001 0.000 0.278 238 E C -1.225 175.465 176.600 0.151 0.000 0.976 238 E CA -0.667 55.828 56.400 0.159 0.000 0.793 238 E CB 1.881 31.744 29.700 0.270 0.000 1.311 238 E HN 0.788 nan 8.360 nan 0.000 0.460 239 C N 3.146 122.596 119.300 0.250 0.000 2.887 239 C HA 0.705 5.166 4.460 0.001 0.000 0.379 239 C C -1.876 173.351 174.990 0.395 0.000 1.064 239 C CA -0.105 59.032 59.018 0.198 0.000 1.282 239 C CB -0.200 27.625 27.740 0.142 0.000 1.749 239 C HN 0.754 nan 8.230 nan 0.000 0.489 240 W N 3.792 125.294 121.300 0.337 0.000 3.146 240 W HA 0.606 5.267 4.660 0.001 0.000 0.319 240 W C -1.911 174.693 176.519 0.141 0.000 1.258 240 W CA -1.358 56.140 57.345 0.254 0.000 1.189 240 W CB 0.745 30.256 29.460 0.085 0.000 1.412 240 W HN 0.782 nan 8.180 nan 0.000 0.567 241 W N 3.967 125.360 121.300 0.154 0.000 2.915 241 W HA 0.509 5.169 4.660 0.000 0.000 0.337 241 W C -1.547 175.101 176.519 0.214 0.000 1.102 241 W CA -0.505 56.717 57.345 -0.206 0.000 1.224 241 W CB 1.759 30.786 29.460 -0.722 0.000 1.416 241 W HN 0.417 nan 8.180 nan 0.000 0.503 242 N N 3.262 121.720 118.700 -0.403 0.000 2.235 242 N HA 0.422 5.162 4.740 0.001 0.000 0.293 242 N C -1.954 173.106 175.510 -0.750 0.000 1.083 242 N CA -0.197 52.708 53.050 -0.241 0.000 0.801 242 N CB 2.636 41.156 38.487 0.055 0.000 1.559 242 N HN 0.397 nan 8.380 nan 0.000 0.472 243 T N 1.422 115.739 114.554 -0.395 0.000 2.881 243 T HA 0.410 4.760 4.350 0.001 0.000 0.290 243 T C -1.070 173.445 174.700 -0.308 0.000 1.000 243 T CA -0.390 61.450 62.100 -0.433 0.000 0.978 243 T CB 0.776 69.345 68.868 -0.498 0.000 0.997 243 T HN 0.140 nan 8.240 nan 0.000 0.443 244 V N 6.514 126.276 119.914 -0.253 0.000 2.385 244 V HA 0.378 4.499 4.120 0.001 0.000 0.269 244 V C -0.004 175.907 176.094 -0.305 0.000 1.043 244 V CA -0.736 61.433 62.300 -0.219 0.000 0.906 244 V CB 0.422 32.178 31.823 -0.113 0.000 0.995 244 V HN 0.720 nan 8.190 nan 0.000 0.467 245 L N 5.416 126.405 121.223 -0.390 0.000 2.397 245 L HA 0.261 4.601 4.340 0.001 0.000 0.271 245 L C 1.626 178.453 176.870 -0.071 0.000 1.148 245 L CA 0.363 54.975 54.840 -0.381 0.000 0.825 245 L CB 0.518 42.377 42.059 -0.334 0.000 1.117 245 L HN 0.765 nan 8.230 nan 0.000 0.456 246 D N 1.824 122.289 120.400 0.108 0.000 2.162 246 D HA -0.122 4.518 4.640 0.001 0.000 0.203 246 D C 0.796 177.132 176.300 0.061 0.000 0.967 246 D CA 0.559 54.612 54.000 0.088 0.000 0.840 246 D CB 0.273 41.151 40.800 0.130 0.000 0.972 246 D HN 0.424 nan 8.370 nan 0.000 0.482 247 R N 1.433 121.989 120.500 0.093 0.000 2.337 247 R HA 0.364 4.705 4.340 0.001 0.000 0.319 247 R C -2.783 173.541 176.300 0.041 0.000 0.954 247 R CA -1.728 54.408 56.100 0.060 0.000 0.840 247 R CB 1.639 31.983 30.300 0.073 0.000 1.164 247 R HN -0.177 nan 8.270 nan 0.000 0.472 248 P HA -0.048 nan 4.420 nan 0.000 0.267 248 P C -0.699 176.598 177.300 -0.004 0.000 1.200 248 P CA -0.215 62.870 63.100 -0.025 0.000 0.772 248 P CB 0.921 32.597 31.700 -0.040 0.000 0.855 249 V N -0.704 119.203 119.914 -0.011 0.000 3.040 249 V HA 0.568 4.688 4.120 0.001 0.000 0.312 249 V C -0.317 175.769 176.094 -0.013 0.000 1.115 249 V CA -0.674 61.626 62.300 -0.001 0.000 0.998 249 V CB 1.859 33.691 31.823 0.015 0.000 1.042 249 V HN 0.365 nan 8.190 nan 0.000 0.433 250 T N 5.097 119.645 114.554 -0.011 0.000 2.776 250 T HA 0.366 4.716 4.350 0.001 0.000 0.292 250 T C -0.242 174.438 174.700 -0.034 0.000 0.921 250 T CA 0.251 62.342 62.100 -0.016 0.000 1.038 250 T CB -0.076 68.787 68.868 -0.008 0.000 0.910 250 T HN 0.727 nan 8.240 nan 0.000 0.536 251 L N 4.359 125.562 121.223 -0.033 0.000 2.369 251 L HA 0.282 4.622 4.340 0.001 0.000 0.279 251 L C 1.398 178.204 176.870 -0.107 0.000 1.108 251 L CA 0.694 55.500 54.840 -0.057 0.000 0.852 251 L CB 0.922 42.979 42.059 -0.004 0.000 1.169 251 L HN 0.538 nan 8.230 nan 0.000 0.452 252 T N 2.585 116.994 114.554 -0.241 0.000 3.037 252 T HA 0.521 4.871 4.350 0.001 0.000 0.251 252 T C 0.446 174.811 174.700 -0.559 0.000 1.079 252 T CA 0.500 62.368 62.100 -0.386 0.000 1.067 252 T CB -0.140 68.382 68.868 -0.576 0.000 0.948 252 T HN 0.893 nan 8.240 nan 0.000 0.496 253 G N 0.396 108.898 108.800 -0.495 0.000 2.315 253 G HA2 0.433 4.393 3.960 0.001 0.000 0.294 253 G HA3 0.433 4.393 3.960 0.001 0.000 0.294 253 G C -1.778 173.227 174.900 0.174 0.000 1.300 253 G CA -0.385 44.577 45.100 -0.231 0.000 0.843 253 G HN 0.417 nan 8.290 nan 0.000 0.527 254 F N -0.936 119.187 119.950 0.289 0.000 2.715 254 F HA 0.930 5.457 4.527 0.000 0.000 0.318 254 F C -0.250 175.851 175.800 0.502 0.000 1.141 254 F CA -0.855 57.344 58.000 0.332 0.000 0.950 254 F CB 1.750 40.797 39.000 0.077 0.000 1.374 254 F HN 1.239 nan 8.300 nan 0.000 0.477 255 S N 0.813 116.736 115.700 0.371 0.000 2.541 255 S HA 0.857 5.328 4.470 0.001 0.000 0.271 255 S C -1.289 173.295 174.600 -0.026 0.000 1.133 255 S CA -0.167 58.068 58.200 0.059 0.000 0.876 255 S CB 1.300 64.500 63.200 -0.000 0.000 1.105 255 S HN 1.934 nan 8.310 nan 0.000 0.470 256 V N -0.529 119.285 119.914 -0.166 0.000 3.040 256 V HA 0.964 5.084 4.120 0.001 0.000 0.312 256 V C 0.019 175.999 176.094 -0.190 0.000 1.115 256 V CA -0.286 61.833 62.300 -0.301 0.000 0.998 256 V CB 1.138 32.673 31.823 -0.480 0.000 1.042 256 V HN 1.302 nan 8.190 nan 0.000 0.433 257 T N -0.230 114.152 114.554 -0.286 0.000 2.870 257 T HA 0.579 4.930 4.350 0.001 0.000 0.277 257 T C 0.068 174.169 174.700 -0.999 0.000 1.000 257 T CA -0.607 61.248 62.100 -0.409 0.000 0.982 257 T CB 1.294 70.038 68.868 -0.205 0.000 1.249 257 T HN 1.248 nan 8.240 nan 0.000 0.589 258 K N 0.470 120.220 120.400 -1.083 0.000 2.402 258 K HA 0.174 4.494 4.320 0.001 0.000 0.265 258 K C -0.025 176.379 176.600 -0.328 0.000 0.978 258 K CA -0.486 55.319 56.287 -0.804 0.000 0.913 258 K CB -0.040 32.251 32.500 -0.348 0.000 0.954 258 K HN 0.699 nan 8.250 nan 0.000 0.511 259 Q N 0.282 119.989 119.800 -0.156 0.000 2.260 259 Q HA 0.226 4.566 4.340 0.001 0.000 0.242 259 Q C -0.345 175.613 176.000 -0.069 0.000 0.932 259 Q CA -0.483 55.303 55.803 -0.028 0.000 0.891 259 Q CB 1.667 30.467 28.738 0.103 0.000 1.222 259 Q HN 0.685 nan 8.270 nan 0.000 0.453 260 S N -0.802 114.843 115.700 -0.091 0.000 2.741 260 S HA 0.541 5.012 4.470 0.001 0.000 0.247 260 S C 0.692 175.154 174.600 -0.230 0.000 1.050 260 S CA -0.147 57.975 58.200 -0.130 0.000 1.025 260 S CB 0.321 63.462 63.200 -0.098 0.000 0.897 260 S HN 0.693 nan 8.310 nan 0.000 0.508 261 A N 0.619 123.219 122.820 -0.367 0.000 1.924 261 A HA 0.583 4.904 4.320 0.001 0.000 0.211 261 A C 0.298 177.270 177.584 -1.020 0.000 1.198 261 A CA 0.599 52.225 52.037 -0.685 0.000 0.657 261 A CB -0.057 18.364 19.000 -0.965 0.000 0.852 261 A HN 0.557 nan 8.150 nan 0.000 0.454 262 Y N -2.245 117.746 120.300 -0.514 0.000 2.889 262 Y HA 0.538 5.088 4.550 0.001 0.000 0.317 262 Y C 1.099 176.953 175.900 -0.076 0.000 1.414 262 Y CA -0.997 56.916 58.100 -0.311 0.000 1.091 262 Y CB 0.115 38.309 38.460 -0.443 0.000 1.358 262 Y HN 0.196 nan 8.280 nan 0.000 0.487 263 G N 0.090 109.027 108.800 0.227 0.000 2.647 263 G HA2 0.211 4.172 3.960 0.001 0.000 0.234 263 G HA3 0.211 4.172 3.960 0.001 0.000 0.234 263 G C 0.908 175.840 174.900 0.053 0.000 1.252 263 G CA 0.248 45.401 45.100 0.088 0.000 0.846 263 G HN 0.778 nan 8.290 nan 0.000 0.589 264 S N 0.431 116.134 115.700 0.005 0.000 2.469 264 S HA -0.046 4.425 4.470 0.001 0.000 0.238 264 S C 2.300 176.894 174.600 -0.009 0.000 0.998 264 S CA 1.142 59.361 58.200 0.031 0.000 0.957 264 S CB -0.236 62.991 63.200 0.045 0.000 0.764 264 S HN 0.983 nan 8.310 nan 0.000 0.514 265 G N -0.260 108.440 108.800 -0.168 0.000 2.535 265 G HA2 -0.073 3.887 3.960 0.001 0.000 0.218 265 G HA3 -0.073 3.887 3.960 0.001 0.000 0.218 265 G C 0.689 175.371 174.900 -0.363 0.000 1.122 265 G CA 0.452 45.374 45.100 -0.298 0.000 0.769 265 G HN 0.675 nan 8.290 nan 0.000 0.549 266 Y N 0.154 120.521 120.300 0.113 0.000 2.458 266 Y HA 0.238 4.789 4.550 0.001 0.000 0.256 266 Y C 1.154 177.140 175.900 0.144 0.000 1.159 266 Y CA -1.540 56.648 58.100 0.145 0.000 1.261 266 Y CB -0.511 38.099 38.460 0.250 0.000 1.119 266 Y HN 0.122 nan 8.280 nan 0.000 0.524 267 N N 1.071 119.910 118.700 0.232 0.000 2.416 267 N HA 0.012 4.752 4.740 0.001 0.000 0.246 267 N C -0.455 175.233 175.510 0.296 0.000 1.260 267 N CA -0.266 52.915 53.050 0.217 0.000 0.897 267 N CB 0.676 39.330 38.487 0.278 0.000 1.110 267 N HN 0.127 nan 8.380 nan 0.000 0.439 268 L N 2.208 123.621 121.223 0.318 0.000 2.499 268 L HA -0.009 4.331 4.340 0.001 0.000 0.273 268 L C 1.371 178.518 176.870 0.462 0.000 1.195 268 L CA 0.273 55.330 54.840 0.363 0.000 0.882 268 L CB 0.614 42.879 42.059 0.343 0.000 1.133 268 L HN 0.680 nan 8.230 nan 0.000 0.483 269 R N 1.707 122.451 120.500 0.407 0.000 2.140 269 R HA 0.182 4.522 4.340 0.001 0.000 0.200 269 R C -0.060 176.484 176.300 0.406 0.000 1.069 269 R CA 0.829 57.147 56.100 0.363 0.000 1.088 269 R CB 0.387 30.823 30.300 0.227 0.000 1.012 269 R HN 0.781 nan 8.270 nan 0.000 0.500 270 S N -0.896 115.028 115.700 0.374 0.000 2.541 270 S HA 0.859 5.329 4.470 0.001 0.000 0.271 270 S C -1.074 173.741 174.600 0.358 0.000 1.133 270 S CA -0.509 57.877 58.200 0.309 0.000 0.876 270 S CB 2.570 65.874 63.200 0.173 0.000 1.105 270 S HN 0.269 nan 8.310 nan 0.000 0.470 271 A N 0.980 124.016 122.820 0.359 0.000 2.594 271 A HA 0.881 5.202 4.320 0.001 0.000 0.291 271 A C -1.290 176.461 177.584 0.278 0.000 1.105 271 A CA -0.718 51.538 52.037 0.365 0.000 0.694 271 A CB 1.719 21.034 19.000 0.524 0.000 1.291 271 A HN 0.933 nan 8.150 nan 0.000 0.410 272 E N 0.283 120.614 120.200 0.219 0.000 2.256 272 E HA 0.640 4.990 4.350 0.001 0.000 0.267 272 E C -1.390 175.265 176.600 0.092 0.000 0.892 272 E CA -0.542 55.955 56.400 0.163 0.000 0.775 272 E CB 1.310 31.075 29.700 0.108 0.000 1.207 272 E HN 0.470 nan 8.360 nan 0.000 0.420 273 I N 3.255 123.871 120.570 0.077 0.000 2.441 273 I HA 0.390 4.560 4.170 0.001 0.000 0.295 273 I C -0.393 175.682 176.117 -0.069 0.000 0.994 273 I CA -0.703 60.527 61.300 -0.116 0.000 1.144 273 I CB 1.436 39.360 38.000 -0.126 0.000 1.314 273 I HN 0.529 nan 8.210 nan 0.000 0.445 274 K N 5.031 125.329 120.400 -0.171 0.000 2.371 274 K HA 0.761 5.081 4.320 0.001 0.000 0.251 274 K C -0.877 175.756 176.600 0.055 0.000 0.934 274 K CA -0.724 55.570 56.287 0.012 0.000 0.798 274 K CB 3.178 35.698 32.500 0.034 0.000 1.204 274 K HN 0.453 nan 8.250 nan 0.000 0.427 275 V N -0.998 118.994 119.914 0.129 0.000 3.001 275 V HA 0.653 4.773 4.120 0.001 0.000 0.314 275 V C -0.861 175.139 176.094 -0.156 0.000 1.099 275 V CA -1.149 61.159 62.300 0.013 0.000 0.989 275 V CB 2.032 33.857 31.823 0.004 0.000 1.040 275 V HN 0.808 nan 8.190 nan 0.000 0.434 276 R N 1.475 121.676 120.500 -0.497 0.000 2.480 276 R HA 0.546 4.886 4.340 0.001 0.000 0.306 276 R C -0.663 175.411 176.300 -0.376 0.000 0.958 276 R CA -0.688 55.013 56.100 -0.664 0.000 0.861 276 R CB 1.844 31.347 30.300 -1.329 0.000 1.171 276 R HN 0.910 nan 8.270 nan 0.000 0.445 277 K N 1.878 122.127 120.400 -0.252 0.000 2.154 277 K HA 0.057 4.378 4.320 0.001 0.000 0.264 277 K C -0.243 176.254 176.600 -0.170 0.000 1.008 277 K CA -0.385 55.803 56.287 -0.165 0.000 0.937 277 K CB 0.998 33.437 32.500 -0.102 0.000 1.002 277 K HN 0.517 nan 8.250 nan 0.000 0.469 278 E N 0.495 120.618 120.200 -0.129 0.000 2.502 278 E HA -0.076 4.275 4.350 0.001 0.000 0.261 278 E C 0.661 177.203 176.600 -0.096 0.000 0.974 278 E CA 1.022 57.355 56.400 -0.112 0.000 0.936 278 E CB 0.112 29.764 29.700 -0.079 0.000 0.926 278 E HN 0.730 nan 8.360 nan 0.000 0.459 279 G N 3.429 112.172 108.800 -0.095 0.000 2.205 279 G HA2 -0.272 3.688 3.960 0.001 0.000 0.261 279 G HA3 -0.272 3.688 3.960 0.001 0.000 0.261 279 G C -0.114 174.736 174.900 -0.084 0.000 0.980 279 G CA 0.499 45.554 45.100 -0.076 0.000 0.632 279 G HN 0.595 nan 8.290 nan 0.000 0.533 280 E N 0.039 120.169 120.200 -0.116 0.000 2.222 280 E HA 0.516 4.867 4.350 0.001 0.000 0.272 280 E C 1.093 177.603 176.600 -0.150 0.000 0.982 280 E CA 0.077 56.406 56.400 -0.119 0.000 0.842 280 E CB 1.324 30.947 29.700 -0.129 0.000 1.144 280 E HN 0.352 nan 8.360 nan 0.000 0.397 281 T N -2.246 112.247 114.554 -0.102 0.000 3.001 281 T HA 0.096 4.446 4.350 0.001 0.000 0.251 281 T C 0.394 175.072 174.700 -0.036 0.000 1.040 281 T CA -0.216 61.838 62.100 -0.077 0.000 0.985 281 T CB 0.413 69.266 68.868 -0.026 0.000 1.011 281 T HN 0.164 nan 8.240 nan 0.000 0.509 282 E N 0.938 121.115 120.200 -0.039 0.000 2.231 282 E HA 0.337 4.687 4.350 0.001 0.000 0.277 282 E C -1.201 175.402 176.600 0.006 0.000 0.999 282 E CA -0.571 55.859 56.400 0.049 0.000 0.827 282 E CB 1.064 30.786 29.700 0.037 0.000 1.101 282 E HN 0.414 nan 8.360 nan 0.000 0.393 283 W N 1.240 122.503 121.300 -0.060 0.000 2.375 283 W HA 0.354 5.014 4.660 0.001 0.000 0.336 283 W C 0.003 176.493 176.519 -0.049 0.000 1.160 283 W CA -0.652 56.653 57.345 -0.068 0.000 1.266 283 W CB 0.956 30.358 29.460 -0.097 0.000 1.195 283 W HN 0.147 nan 8.180 nan 0.000 0.599 284 V N -0.341 119.683 119.914 0.183 0.000 2.495 284 V HA 0.690 4.811 4.120 0.001 0.000 0.298 284 V C -0.281 175.897 176.094 0.140 0.000 1.031 284 V CA -0.841 61.532 62.300 0.122 0.000 0.871 284 V CB 0.916 32.783 31.823 0.074 0.000 0.988 284 V HN 0.478 nan 8.190 nan 0.000 0.432 285 T N 4.872 119.490 114.554 0.107 0.000 2.806 285 T HA 0.400 4.750 4.350 0.001 0.000 0.290 285 T C -0.653 174.130 174.700 0.139 0.000 0.966 285 T CA 0.031 62.191 62.100 0.100 0.000 1.060 285 T CB 0.835 69.732 68.868 0.048 0.000 0.927 285 T HN 0.732 nan 8.240 nan 0.000 0.485 286 Y N 6.306 126.626 120.300 0.034 0.000 2.436 286 Y HA 0.275 4.826 4.550 0.000 0.000 0.336 286 Y C -1.537 174.394 175.900 0.052 0.000 1.049 286 Y CA -2.280 55.853 58.100 0.055 0.000 1.294 286 Y CB 1.004 39.514 38.460 0.083 0.000 1.179 286 Y HN 0.430 nan 8.280 nan 0.000 0.520 287 P HA 0.059 nan 4.420 nan 0.000 0.255 287 P C -0.609 176.564 177.300 -0.213 0.000 1.357 287 P CA 0.497 63.470 63.100 -0.210 0.000 0.839 287 P CB 0.291 31.875 31.700 -0.192 0.000 1.356 288 R N 0.021 120.366 120.500 -0.259 0.000 2.534 288 R HA 0.381 4.721 4.340 0.001 0.000 0.301 288 R C -0.560 175.789 176.300 0.081 0.000 0.961 288 R CA -1.167 54.881 56.100 -0.086 0.000 0.871 288 R CB 1.533 31.776 30.300 -0.095 0.000 1.170 288 R HN -0.158 nan 8.270 nan 0.000 0.446 289 V N 4.706 124.659 119.914 0.065 0.000 2.529 289 V HA 0.020 4.140 4.120 0.001 0.000 0.292 289 V C 0.558 176.708 176.094 0.093 0.000 1.028 289 V CA -0.028 62.330 62.300 0.096 0.000 1.074 289 V CB 0.411 32.273 31.823 0.065 0.000 0.958 289 V HN 0.346 nan 8.190 nan 0.000 0.481 290 L N 5.178 126.476 121.223 0.124 0.000 2.292 290 L HA 0.485 4.825 4.340 0.001 0.000 0.284 290 L C 0.400 177.136 176.870 -0.222 0.000 1.065 290 L CA 0.430 55.253 54.840 -0.028 0.000 0.806 290 L CB 0.981 43.092 42.059 0.087 0.000 1.175 290 L HN 0.639 nan 8.230 nan 0.000 0.431 291 T N 3.624 117.944 114.554 -0.391 0.000 2.856 291 T HA 0.687 5.037 4.350 0.001 0.000 0.283 291 T C -0.591 173.760 174.700 -0.581 0.000 1.008 291 T CA -0.226 61.679 62.100 -0.324 0.000 0.997 291 T CB 1.158 69.953 68.868 -0.121 0.000 0.992 291 T HN 0.116 nan 8.240 nan 0.000 0.454 292 F N 1.490 121.453 119.950 0.021 0.000 2.522 292 F HA 0.591 5.118 4.527 0.001 0.000 0.324 292 F C 0.994 176.696 175.800 -0.164 0.000 1.077 292 F CA -1.267 56.673 58.000 -0.101 0.000 0.944 292 F CB 1.503 40.440 39.000 -0.105 0.000 1.175 292 F HN 0.263 nan 8.300 nan 0.000 0.468 293 R N 0.402 120.851 120.500 -0.085 0.000 2.531 293 R HA 0.336 4.677 4.340 0.001 0.000 0.260 293 R C -0.642 175.513 176.300 -0.241 0.000 1.144 293 R CA -1.179 54.849 56.100 -0.120 0.000 1.171 293 R CB 0.230 30.468 30.300 -0.103 0.000 1.199 293 R HN 0.432 nan 8.270 nan 0.000 0.594 294 N N 0.934 119.562 118.700 -0.120 0.000 2.411 294 N HA -0.024 4.716 4.740 0.001 0.000 0.261 294 N C -0.652 174.784 175.510 -0.124 0.000 1.248 294 N CA 0.637 53.649 53.050 -0.063 0.000 0.885 294 N CB -0.006 38.487 38.487 0.009 0.000 1.062 294 N HN 0.237 nan 8.380 nan 0.000 0.471 295 F N 1.226 121.202 119.950 0.043 0.000 2.450 295 F HA 0.144 4.672 4.527 0.001 0.000 0.339 295 F C 1.167 176.978 175.800 0.018 0.000 1.146 295 F CA 0.019 58.034 58.000 0.026 0.000 1.267 295 F CB 0.630 39.637 39.000 0.012 0.000 1.178 295 F HN 0.128 nan 8.300 nan 0.000 0.585 296 K N 1.819 122.332 120.400 0.189 0.000 2.367 296 K HA 0.476 4.797 4.320 0.001 0.000 0.263 296 K C 0.651 177.314 176.600 0.105 0.000 1.000 296 K CA -0.007 56.348 56.287 0.113 0.000 0.891 296 K CB 1.176 33.717 32.500 0.068 0.000 1.117 296 K HN 0.788 nan 8.250 nan 0.000 0.443 297 G N 2.683 111.531 108.800 0.080 0.000 2.685 297 G HA2 -0.427 3.534 3.960 0.001 0.000 0.329 297 G HA3 -0.427 3.534 3.960 0.001 0.000 0.329 297 G C 0.777 175.705 174.900 0.048 0.000 1.271 297 G CA 0.492 45.623 45.100 0.051 0.000 1.003 297 G HN 0.673 nan 8.290 nan 0.000 0.549 298 A N -0.050 122.791 122.820 0.034 0.000 2.275 298 A HA 0.482 4.802 4.320 0.001 0.000 0.212 298 A C 0.775 178.381 177.584 0.037 0.000 1.201 298 A CA 1.252 53.299 52.037 0.018 0.000 0.843 298 A CB -0.095 18.911 19.000 0.009 0.000 0.873 298 A HN 0.667 nan 8.150 nan 0.000 0.492 299 D N 1.527 121.971 120.400 0.073 0.000 2.390 299 D HA 0.346 4.987 4.640 0.001 0.000 0.249 299 D C -2.366 173.996 176.300 0.103 0.000 1.144 299 D CA -1.217 52.836 54.000 0.087 0.000 0.880 299 D CB 1.097 41.955 40.800 0.096 0.000 1.182 299 D HN 0.155 nan 8.370 nan 0.000 0.451 300 P HA 0.195 nan 4.420 nan 0.000 0.276 300 P C -1.087 176.091 177.300 -0.202 0.000 1.252 300 P CA -0.473 62.560 63.100 -0.112 0.000 0.802 300 P CB 0.666 32.178 31.700 -0.314 0.000 1.035 301 Q N 0.253 119.958 119.800 -0.159 0.000 2.306 301 Q HA 0.469 4.809 4.340 0.001 0.000 0.265 301 Q C -1.087 174.760 176.000 -0.254 0.000 1.022 301 Q CA -0.527 55.203 55.803 -0.121 0.000 0.853 301 Q CB 1.512 30.295 28.738 0.075 0.000 1.327 301 Q HN 0.412 nan 8.270 nan 0.000 0.449 302 Y N -0.003 120.320 120.300 0.039 0.000 2.352 302 Y HA 0.621 5.171 4.550 0.001 0.000 0.339 302 Y C -0.192 175.688 175.900 -0.033 0.000 0.992 302 Y CA -0.966 57.128 58.100 -0.011 0.000 1.100 302 Y CB 1.823 40.152 38.460 -0.219 0.000 1.192 302 Y HN 0.604 nan 8.280 nan 0.000 0.458 303 A N 2.296 125.121 122.820 0.008 0.000 2.311 303 A HA 0.801 5.122 4.320 0.001 0.000 0.306 303 A C -0.418 177.279 177.584 0.188 0.000 1.189 303 A CA -0.705 51.284 52.037 -0.080 0.000 0.791 303 A CB 0.136 18.863 19.000 -0.455 0.000 1.172 303 A HN 0.848 nan 8.150 nan 0.000 0.481 304 A N 3.122 126.133 122.820 0.318 0.000 2.425 304 A HA 0.581 4.901 4.320 0.001 0.000 0.249 304 A C -0.021 177.689 177.584 0.209 0.000 1.084 304 A CA -0.052 52.245 52.037 0.433 0.000 0.781 304 A CB 0.003 19.233 19.000 0.383 0.000 1.019 304 A HN 0.684 nan 8.150 nan 0.000 0.490 305 I N 2.051 122.679 120.570 0.096 0.000 2.355 305 I HA 0.390 4.561 4.170 0.001 0.000 0.288 305 I C -0.161 176.008 176.117 0.087 0.000 0.999 305 I CA -0.089 61.159 61.300 -0.086 0.000 1.163 305 I CB 1.056 38.952 38.000 -0.172 0.000 1.316 305 I HN 0.802 nan 8.210 nan 0.000 0.454 306 E N 8.013 128.361 120.200 0.246 0.000 2.246 306 E HA 0.645 4.995 4.350 0.001 0.000 0.266 306 E C -2.542 174.203 176.600 0.240 0.000 0.880 306 E CA -1.463 55.073 56.400 0.227 0.000 0.762 306 E CB 1.781 31.610 29.700 0.215 0.000 1.180 306 E HN 0.307 nan 8.360 nan 0.000 0.416 307 P HA 0.312 nan 4.420 nan 0.000 0.273 307 P C -2.598 174.762 177.300 0.100 0.000 1.250 307 P CA -1.245 61.924 63.100 0.115 0.000 0.793 307 P CB -0.203 31.548 31.700 0.085 0.000 1.011 308 P HA 0.079 nan 4.420 nan 0.000 0.267 308 P C -0.497 176.822 177.300 0.032 0.000 1.200 308 P CA 0.528 63.641 63.100 0.022 0.000 0.772 308 P CB 0.168 31.866 31.700 -0.003 0.000 0.855 309 I N 4.659 125.242 120.570 0.021 0.000 2.297 309 I HA 0.245 4.415 4.170 0.001 0.000 0.291 309 I C -2.120 174.001 176.117 0.008 0.000 1.033 309 I CA -2.566 58.752 61.300 0.029 0.000 1.253 309 I CB 1.192 39.217 38.000 0.040 0.000 1.396 309 I HN 0.121 nan 8.210 nan 0.000 0.476 310 P HA 0.112 nan 4.420 nan 0.000 0.271 310 P C -0.412 176.878 177.300 -0.016 0.000 1.218 310 P CA -0.033 63.065 63.100 -0.004 0.000 0.780 310 P CB 0.336 32.036 31.700 0.001 0.000 0.901 311 N N -1.302 117.385 118.700 -0.022 0.000 2.735 311 N HA -0.129 4.611 4.740 0.001 0.000 0.248 311 N C -0.718 174.757 175.510 -0.058 0.000 1.083 311 N CA 0.442 53.470 53.050 -0.037 0.000 0.703 311 N CB -2.192 36.272 38.487 -0.039 0.000 1.005 311 N HN 0.168 nan 8.380 nan 0.000 0.550 312 V N 0.620 120.503 119.914 -0.052 0.000 2.450 312 V HA -0.013 4.107 4.120 0.001 0.000 0.281 312 V C 1.548 177.577 176.094 -0.107 0.000 1.019 312 V CA 0.603 62.859 62.300 -0.074 0.000 1.062 312 V CB 1.541 33.346 31.823 -0.030 0.000 0.979 312 V HN 0.238 nan 8.190 nan 0.000 0.477 313 K N 4.007 124.313 120.400 -0.157 0.000 2.313 313 K HA 0.209 4.529 4.320 0.001 0.000 0.197 313 K C 0.629 177.095 176.600 -0.223 0.000 1.061 313 K CA 0.712 56.894 56.287 -0.174 0.000 0.980 313 K CB 0.420 32.817 32.500 -0.172 0.000 0.888 313 K HN 0.741 nan 8.250 nan 0.000 0.502 314 E N -0.720 119.319 120.200 -0.268 0.000 2.314 314 E HA 0.321 4.672 4.350 0.001 0.000 0.272 314 E C -1.761 174.770 176.600 -0.114 0.000 0.884 314 E CA -0.868 55.377 56.400 -0.258 0.000 0.753 314 E CB 1.096 30.546 29.700 -0.417 0.000 1.213 314 E HN 0.001 nan 8.360 nan 0.000 0.432 315 F N 3.687 123.546 119.950 -0.152 0.000 2.547 315 F HA 0.554 5.082 4.527 0.000 0.000 0.316 315 F C -1.270 174.585 175.800 0.092 0.000 1.121 315 F CA -0.631 57.349 58.000 -0.034 0.000 0.911 315 F CB 1.339 40.268 39.000 -0.118 0.000 1.179 315 F HN 0.390 nan 8.300 nan 0.000 0.443 316 R N 6.957 127.281 120.500 -0.293 0.000 2.621 316 R HA 0.645 4.985 4.340 0.001 0.000 0.292 316 R C -1.860 174.171 176.300 -0.447 0.000 0.969 316 R CA -0.851 55.134 56.100 -0.191 0.000 0.887 316 R CB 1.760 31.946 30.300 -0.191 0.000 1.180 316 R HN 0.895 nan 8.270 nan 0.000 0.450 317 I N 4.342 124.894 120.570 -0.029 0.000 2.354 317 I HA 0.325 4.496 4.170 0.001 0.000 0.286 317 I C -1.069 175.208 176.117 0.265 0.000 1.007 317 I CA -0.814 60.517 61.300 0.051 0.000 1.167 317 I CB 1.046 39.169 38.000 0.206 0.000 1.320 317 I HN 0.613 nan 8.210 nan 0.000 0.458 318 N N 7.312 126.120 118.700 0.179 0.000 2.406 318 N HA 0.194 4.934 4.740 0.001 0.000 0.251 318 N C -0.920 174.759 175.510 0.283 0.000 1.069 318 N CA -0.260 52.939 53.050 0.249 0.000 0.947 318 N CB 1.026 39.586 38.487 0.120 0.000 1.111 318 N HN 0.530 nan 8.380 nan 0.000 0.497 319 C N 3.325 122.835 119.300 0.350 0.000 2.482 319 C HA 0.230 4.690 4.460 0.001 0.000 0.378 319 C C 2.276 177.408 174.990 0.236 0.000 1.284 319 C CA -0.613 58.604 59.018 0.332 0.000 1.826 319 C CB -0.934 27.024 27.740 0.363 0.000 2.473 319 C HN 0.681 nan 8.230 nan 0.000 0.562 320 L N 2.624 123.979 121.223 0.220 0.000 2.189 320 L HA 0.133 4.474 4.340 0.001 0.000 0.199 320 L C 1.444 178.398 176.870 0.140 0.000 1.074 320 L CA 0.952 55.888 54.840 0.160 0.000 0.783 320 L CB -0.482 41.664 42.059 0.146 0.000 0.955 320 L HN 0.800 nan 8.230 nan 0.000 0.460 321 T N -3.013 111.641 114.554 0.167 0.000 2.906 321 T HA 0.508 4.858 4.350 0.001 0.000 0.295 321 T C -2.873 171.936 174.700 0.182 0.000 1.061 321 T CA -2.165 60.023 62.100 0.146 0.000 1.000 321 T CB 2.186 71.129 68.868 0.126 0.000 1.103 321 T HN -0.231 nan 8.240 nan 0.000 0.486 322 P HA 0.216 nan 4.420 nan 0.000 0.272 322 P C -0.161 177.191 177.300 0.086 0.000 1.230 322 P CA -0.044 63.133 63.100 0.128 0.000 0.788 322 P CB 0.619 32.418 31.700 0.165 0.000 0.949 323 D N 0.033 120.469 120.400 0.061 0.000 2.349 323 D HA -0.065 4.575 4.640 0.001 0.000 0.214 323 D C 0.778 177.046 176.300 -0.055 0.000 1.063 323 D CA 0.287 54.296 54.000 0.016 0.000 0.847 323 D CB -0.596 40.220 40.800 0.026 0.000 0.933 323 D HN 0.206 nan 8.370 nan 0.000 0.513 324 N N -0.094 118.576 118.700 -0.050 0.000 2.322 324 N HA -0.006 4.735 4.740 0.001 0.000 0.186 324 N C -0.419 174.687 175.510 -0.673 0.000 1.037 324 N CA 0.680 53.592 53.050 -0.230 0.000 0.869 324 N CB -0.328 38.180 38.487 0.036 0.000 1.036 324 N HN 0.220 nan 8.380 nan 0.000 0.439 325 Y N -1.581 118.616 120.300 -0.171 0.000 2.513 325 Y HA 0.620 5.170 4.550 0.001 0.000 0.340 325 Y C 0.040 175.653 175.900 -0.478 0.000 1.055 325 Y CA -0.831 56.930 58.100 -0.564 0.000 1.020 325 Y CB 2.186 40.090 38.460 -0.927 0.000 1.301 325 Y HN 0.069 nan 8.280 nan 0.000 0.453 326 T N -0.050 114.080 114.554 -0.708 0.000 2.661 326 T HA 0.805 5.156 4.350 0.001 0.000 0.305 326 T C -0.812 173.371 174.700 -0.862 0.000 1.441 326 T CA 0.063 61.883 62.100 -0.467 0.000 0.999 326 T CB 1.624 70.428 68.868 -0.107 0.000 1.650 326 T HN 1.347 nan 8.240 nan 0.000 0.489 327 G N 0.102 108.631 108.800 -0.452 0.000 2.336 327 G HA2 0.541 4.501 3.960 0.001 0.000 0.286 327 G HA3 0.541 4.501 3.960 0.001 0.000 0.286 327 G C -2.070 172.720 174.900 -0.185 0.000 1.269 327 G CA -0.064 44.639 45.100 -0.661 0.000 0.873 327 G HN 1.403 nan 8.290 nan 0.000 0.494 328 F N -3.072 116.960 119.950 0.137 0.000 2.725 328 F HA 0.747 5.275 4.527 0.001 0.000 0.309 328 F C 0.674 176.483 175.800 0.016 0.000 1.132 328 F CA -0.521 57.481 58.000 0.003 0.000 0.957 328 F CB 1.224 40.187 39.000 -0.062 0.000 1.286 328 F HN 1.008 nan 8.300 nan 0.000 0.440 329 A N -0.262 122.669 122.820 0.184 0.000 1.984 329 A HA 0.350 4.670 4.320 0.001 0.000 0.214 329 A C 0.250 177.898 177.584 0.106 0.000 1.173 329 A CA 0.857 52.956 52.037 0.103 0.000 0.673 329 A CB -0.045 18.959 19.000 0.007 0.000 0.830 329 A HN 0.612 nan 8.150 nan 0.000 0.453 330 E N -0.763 119.478 120.200 0.068 0.000 2.287 330 E HA 0.473 4.824 4.350 0.001 0.000 0.274 330 E C -1.795 174.714 176.600 -0.153 0.000 0.896 330 E CA -0.179 56.212 56.400 -0.015 0.000 0.788 330 E CB 1.779 31.458 29.700 -0.035 0.000 1.244 330 E HN 0.363 nan 8.360 nan 0.000 0.408 331 I N 2.477 122.901 120.570 -0.243 0.000 2.530 331 I HA 0.433 4.604 4.170 0.001 0.000 0.297 331 I C -0.932 175.065 176.117 -0.200 0.000 1.011 331 I CA -0.530 60.532 61.300 -0.397 0.000 1.107 331 I CB 1.151 38.655 38.000 -0.827 0.000 1.285 331 I HN 0.272 nan 8.210 nan 0.000 0.436 332 N N 6.090 124.705 118.700 -0.142 0.000 2.262 332 N HA 0.526 5.266 4.740 0.001 0.000 0.295 332 N C -1.675 173.695 175.510 -0.233 0.000 1.161 332 N CA -0.515 52.409 53.050 -0.210 0.000 0.767 332 N CB 2.443 40.725 38.487 -0.341 0.000 1.499 332 N HN 0.265 nan 8.380 nan 0.000 0.476 333 L N 1.623 122.692 121.223 -0.255 0.000 2.342 333 L HA 0.541 4.882 4.340 0.001 0.000 0.271 333 L C -0.956 175.636 176.870 -0.463 0.000 1.008 333 L CA -0.566 54.131 54.840 -0.238 0.000 0.818 333 L CB 0.807 42.800 42.059 -0.110 0.000 1.296 333 L HN 0.466 nan 8.230 nan 0.000 0.427 334 Y N 0.220 120.469 120.300 -0.084 0.000 2.524 334 Y HA 0.651 5.202 4.550 0.000 0.000 0.344 334 Y C 0.034 175.780 175.900 -0.258 0.000 1.012 334 Y CA -0.843 57.157 58.100 -0.167 0.000 1.068 334 Y CB 1.931 40.210 38.460 -0.302 0.000 1.249 334 Y HN 0.602 nan 8.280 nan 0.000 0.468 335 E N 0.581 120.775 120.200 -0.010 0.000 2.393 335 E HA 0.487 4.837 4.350 0.001 0.000 0.273 335 E C -1.663 174.928 176.600 -0.014 0.000 0.918 335 E CA -1.383 54.986 56.400 -0.052 0.000 0.773 335 E CB 1.983 31.680 29.700 -0.005 0.000 1.275 335 E HN 0.434 nan 8.360 nan 0.000 0.451 336 K N 1.778 122.170 120.400 -0.014 0.000 2.379 336 K HA 0.089 4.410 4.320 0.001 0.000 0.284 336 K C 0.028 176.663 176.600 0.057 0.000 1.044 336 K CA -0.101 56.212 56.287 0.043 0.000 0.974 336 K CB 0.832 33.358 32.500 0.043 0.000 0.962 336 K HN 0.382 nan 8.250 nan 0.000 0.474 337 Q N 2.142 121.991 119.800 0.081 0.000 2.417 337 Q HA 0.070 4.410 4.340 0.001 0.000 0.241 337 Q C 0.542 176.573 176.000 0.051 0.000 1.008 337 Q CA -0.217 55.626 55.803 0.067 0.000 0.901 337 Q CB 0.856 29.638 28.738 0.074 0.000 1.259 337 Q HN 0.509 nan 8.270 nan 0.000 0.489 338 L N 0.000 121.247 121.223 0.040 0.000 2.949 338 L HA 0.000 4.340 4.340 0.001 0.000 0.249 338 L CA 0.000 54.859 54.840 0.032 0.000 0.813 338 L CB 0.000 42.075 42.059 0.026 0.000 0.961 338 L HN 0.000 nan 8.230 nan 0.000 0.502