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 3bqe_1_A DATA FIRST_RESID 196 DATA SEQUENCE MNTRTIYLAG GCFWGLEAYF QRIDGVVDAV SGYANGNTKN PSYEDVSYRH DATA SEQUENCE TGHAETVKVT YDADKLSLDD ILQYFFRVVD PTSLNKQGND TGTQYRSGVY DATA SEQUENCE YTDPAEKAVI AAALKREQQK YQLPLVVENE PLKNFYDAEE YHQDYLIKNP DATA SEQUENCE NGYCHIDIRK ADEPLPGKT 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 196 M HA 0.000 nan 4.480 nan 0.000 0.227 196 M C 0.000 176.274 176.300 -0.043 0.000 1.140 196 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 196 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 197 N N 3.285 121.957 118.700 -0.047 0.000 2.439 197 N HA 0.418 5.167 4.740 0.016 0.000 0.249 197 N C -0.844 174.601 175.510 -0.108 0.000 1.003 197 N CA 0.023 53.034 53.050 -0.065 0.000 0.942 197 N CB 1.676 40.133 38.487 -0.049 0.000 1.115 197 N HN 0.716 nan 8.380 nan 0.000 0.505 198 T N -0.022 114.446 114.554 -0.143 0.000 2.940 198 T HA 0.713 5.072 4.350 0.016 0.000 0.288 198 T C 0.112 174.617 174.700 -0.325 0.000 1.033 198 T CA -0.848 61.109 62.100 -0.238 0.000 1.033 198 T CB 2.120 70.874 68.868 -0.189 0.000 1.079 198 T HN 0.347 nan 8.240 nan 0.000 0.496 199 R N -0.093 120.054 120.500 -0.589 0.000 2.774 199 R HA 0.700 5.050 4.340 0.016 0.000 0.272 199 R C -1.107 174.824 176.300 -0.615 0.000 1.000 199 R CA -0.894 54.847 56.100 -0.598 0.000 0.906 199 R CB 2.633 32.497 30.300 -0.727 0.000 1.227 199 R HN 0.765 nan 8.270 nan 0.000 0.468 200 T N 1.392 115.783 114.554 -0.272 0.000 2.893 200 T HA 0.614 4.973 4.350 0.016 0.000 0.291 200 T C -1.243 173.424 174.700 -0.054 0.000 1.028 200 T CA -0.534 61.453 62.100 -0.188 0.000 0.995 200 T CB 1.603 70.327 68.868 -0.240 0.000 1.051 200 T HN 0.337 nan 8.240 nan 0.000 0.470 201 I N 1.746 122.221 120.570 -0.158 0.000 2.802 201 I HA 0.536 4.716 4.170 0.016 0.000 0.298 201 I C -2.015 173.862 176.117 -0.399 0.000 1.176 201 I CA -1.220 60.015 61.300 -0.108 0.000 1.025 201 I CB 1.775 39.735 38.000 -0.066 0.000 1.243 201 I HN 0.657 nan 8.210 nan 0.000 0.424 202 Y N 6.660 126.850 120.300 -0.183 0.000 2.328 202 Y HA 0.671 5.235 4.550 0.023 0.000 0.337 202 Y C -0.737 174.990 175.900 -0.288 0.000 0.966 202 Y CA -0.672 57.313 58.100 -0.193 0.000 1.136 202 Y CB 1.355 39.786 38.460 -0.048 0.000 1.170 202 Y HN 0.257 nan 8.280 nan 0.000 0.470 203 L N 3.725 124.821 121.223 -0.212 0.000 2.333 203 L HA 0.834 5.184 4.340 0.016 0.000 0.280 203 L C -0.388 176.473 176.870 -0.015 0.000 1.004 203 L CA -1.065 53.551 54.840 -0.373 0.000 0.820 203 L CB 1.833 43.547 42.059 -0.574 0.000 1.247 203 L HN 0.677 nan 8.230 nan 0.000 0.416 204 A N 1.917 124.745 122.820 0.013 0.000 2.285 204 A HA 0.745 5.075 4.320 0.016 0.000 0.310 204 A C 0.431 178.275 177.584 0.434 0.000 1.266 204 A CA -0.272 51.925 52.037 0.266 0.000 0.832 204 A CB 0.894 20.055 19.000 0.269 0.000 1.163 204 A HN 0.867 nan 8.150 nan 0.000 0.499 205 G N 1.478 110.559 108.800 0.469 0.000 4.921 205 G HA2 0.613 4.583 3.960 0.016 0.000 0.248 205 G HA3 0.613 4.583 3.960 0.016 0.000 0.248 205 G C 0.484 175.595 174.900 0.351 0.000 1.026 205 G CA 0.613 45.953 45.100 0.400 0.000 0.825 205 G HN 2.130 nan 8.290 nan 0.000 0.538 206 G N -0.622 108.353 108.800 0.291 0.000 2.512 206 G HA2 0.008 3.978 3.960 0.016 0.000 0.210 206 G HA3 0.008 3.978 3.960 0.016 0.000 0.210 206 G C 0.512 175.467 174.900 0.091 0.000 1.295 206 G CA -0.161 45.026 45.100 0.146 0.000 0.934 206 G HN 1.417 nan 8.290 nan 0.000 0.554 207 C N 1.855 120.971 119.300 -0.306 0.000 2.409 207 C HA 0.327 4.796 4.460 0.016 0.000 0.398 207 C C 2.434 177.496 174.990 0.119 0.000 1.507 207 C CA 0.695 59.566 59.018 -0.245 0.000 1.460 207 C CB -2.162 25.391 27.740 -0.313 0.000 2.472 207 C HN 1.308 nan 8.230 nan 0.000 0.614 208 F N 5.424 125.434 119.950 0.100 0.000 2.408 208 F HA 0.086 4.621 4.527 0.014 0.000 0.300 208 F C 1.390 177.396 175.800 0.343 0.000 1.090 208 F CA -0.131 58.000 58.000 0.219 0.000 1.427 208 F CB -1.456 37.647 39.000 0.172 0.000 1.070 208 F HN 0.655 nan 8.300 nan 0.000 0.549 209 W N 1.887 123.570 121.300 0.638 0.000 2.335 209 W HA 0.022 4.692 4.660 0.016 0.000 0.311 209 W C 2.658 179.384 176.519 0.345 0.000 1.213 209 W CA 1.354 58.953 57.345 0.423 0.000 1.274 209 W CB -1.571 28.066 29.460 0.296 0.000 1.148 209 W HN 0.206 nan 8.180 nan 0.000 0.498 210 G N -0.109 109.042 108.800 0.585 0.000 2.403 210 G HA2 -0.162 3.808 3.960 0.016 0.000 0.216 210 G HA3 -0.162 3.808 3.960 0.016 0.000 0.216 210 G C 1.513 176.587 174.900 0.291 0.000 1.154 210 G CA 0.760 46.065 45.100 0.342 0.000 0.784 210 G HN 0.160 nan 8.290 nan 0.000 0.538 211 L N 0.739 122.199 121.223 0.395 0.000 2.093 211 L HA 0.078 4.428 4.340 0.016 0.000 0.208 211 L C 2.605 179.785 176.870 0.517 0.000 1.085 211 L CA 2.283 57.391 54.840 0.446 0.000 0.755 211 L CB -0.488 41.878 42.059 0.513 0.000 0.904 211 L HN 0.444 nan 8.230 nan 0.000 0.435 212 E N -0.474 119.985 120.200 0.432 0.000 2.031 212 E HA -0.249 4.111 4.350 0.016 0.000 0.193 212 E C 2.067 178.830 176.600 0.273 0.000 0.994 212 E CA 1.258 57.856 56.400 0.331 0.000 0.800 212 E CB -0.186 29.670 29.700 0.261 0.000 0.752 212 E HN 0.533 nan 8.360 nan 0.000 0.447 213 A N 0.400 123.373 122.820 0.256 0.000 1.940 213 A HA -0.216 4.114 4.320 0.016 0.000 0.219 213 A C 2.070 179.736 177.584 0.137 0.000 1.176 213 A CA 1.595 53.734 52.037 0.169 0.000 0.631 213 A CB -0.983 18.116 19.000 0.165 0.000 0.814 213 A HN 0.612 nan 8.150 nan 0.000 0.446 214 Y N -0.613 119.704 120.300 0.030 0.000 2.070 214 Y HA -0.220 4.339 4.550 0.016 0.000 0.280 214 Y C 1.922 177.690 175.900 -0.219 0.000 1.148 214 Y CA 1.974 60.002 58.100 -0.120 0.000 1.125 214 Y CB -0.669 37.683 38.460 -0.179 0.000 0.975 214 Y HN 0.268 nan 8.280 nan 0.000 0.492 215 F N 0.570 120.449 119.950 -0.118 0.000 2.293 215 F HA -0.155 4.383 4.527 0.018 0.000 0.300 215 F C 2.511 178.180 175.800 -0.219 0.000 1.086 215 F CA 1.568 59.409 58.000 -0.265 0.000 1.375 215 F CB -0.598 38.355 39.000 -0.078 0.000 1.045 215 F HN 0.139 nan 8.300 nan 0.000 0.516 216 Q N 0.069 119.889 119.800 0.034 0.000 2.226 216 Q HA -0.191 4.158 4.340 0.016 0.000 0.204 216 Q C 1.980 177.936 176.000 -0.074 0.000 0.975 216 Q CA 1.360 57.162 55.803 -0.003 0.000 0.866 216 Q CB -0.130 28.622 28.738 0.023 0.000 0.915 216 Q HN 0.494 nan 8.270 nan 0.000 0.440 217 R N -0.246 120.168 120.500 -0.144 0.000 2.317 217 R HA 0.166 4.515 4.340 0.016 0.000 0.208 217 R C 0.123 176.288 176.300 -0.225 0.000 0.914 217 R CA -0.038 55.967 56.100 -0.157 0.000 1.060 217 R CB 0.031 30.246 30.300 -0.141 0.000 1.015 217 R HN 0.062 nan 8.270 nan 0.000 0.498 218 I N 2.678 123.059 120.570 -0.314 0.000 2.371 218 I HA 0.034 4.214 4.170 0.016 0.000 0.290 218 I C -0.244 175.754 176.117 -0.198 0.000 1.028 218 I CA -0.689 60.380 61.300 -0.385 0.000 1.345 218 I CB 0.997 38.581 38.000 -0.692 0.000 1.407 218 I HN 0.075 nan 8.210 nan 0.000 0.501 219 D N 5.122 125.441 120.400 -0.134 0.000 2.434 219 D HA 0.299 4.948 4.640 0.016 0.000 0.252 219 D C 0.922 177.211 176.300 -0.017 0.000 1.185 219 D CA 1.362 55.330 54.000 -0.053 0.000 0.886 219 D CB 0.645 41.432 40.800 -0.022 0.000 1.148 219 D HN 0.795 nan 8.370 nan 0.000 0.483 220 G N 2.191 110.994 108.800 0.006 0.000 2.253 220 G HA2 -0.191 3.779 3.960 0.016 0.000 0.209 220 G HA3 -0.191 3.779 3.960 0.016 0.000 0.209 220 G C 0.079 175.024 174.900 0.075 0.000 0.997 220 G CA -0.012 45.120 45.100 0.053 0.000 0.640 220 G HN 0.603 nan 8.290 nan 0.000 0.496 221 V N 2.154 122.087 119.914 0.033 0.000 2.406 221 V HA 0.393 4.523 4.120 0.016 0.000 0.272 221 V C 1.685 177.792 176.094 0.021 0.000 1.043 221 V CA 0.162 62.494 62.300 0.052 0.000 0.915 221 V CB 1.472 33.315 31.823 0.034 0.000 0.988 221 V HN 0.146 nan 8.190 nan 0.000 0.466 222 V N 3.133 123.059 119.914 0.019 0.000 2.446 222 V HA 0.087 4.217 4.120 0.016 0.000 0.244 222 V C 0.560 176.643 176.094 -0.019 0.000 1.039 222 V CA 1.429 63.723 62.300 -0.010 0.000 1.045 222 V CB -0.055 31.751 31.823 -0.029 0.000 0.681 222 V HN 0.965 nan 8.190 nan 0.000 0.459 223 D N -1.920 118.464 120.400 -0.026 0.000 2.623 223 D HA 0.640 5.290 4.640 0.016 0.000 0.241 223 D C -1.399 174.874 176.300 -0.046 0.000 1.241 223 D CA 0.142 54.123 54.000 -0.033 0.000 0.788 223 D CB 2.154 42.927 40.800 -0.045 0.000 1.413 223 D HN 0.196 nan 8.370 nan 0.000 0.429 224 A N 1.515 124.318 122.820 -0.029 0.000 2.446 224 A HA 0.604 4.934 4.320 0.016 0.000 0.282 224 A C -1.448 176.126 177.584 -0.017 0.000 1.102 224 A CA -0.534 51.484 52.037 -0.032 0.000 0.737 224 A CB 1.069 20.096 19.000 0.045 0.000 1.212 224 A HN 0.259 nan 8.150 nan 0.000 0.434 225 V N 2.164 122.054 119.914 -0.039 0.000 2.417 225 V HA 0.447 4.576 4.120 0.016 0.000 0.291 225 V C 0.479 176.606 176.094 0.055 0.000 1.024 225 V CA -0.470 61.839 62.300 0.014 0.000 0.861 225 V CB 1.730 33.590 31.823 0.062 0.000 0.985 225 V HN 0.866 nan 8.190 nan 0.000 0.436 226 S N 2.958 118.607 115.700 -0.086 0.000 2.565 226 S HA 0.798 5.278 4.470 0.016 0.000 0.274 226 S C 0.504 174.888 174.600 -0.361 0.000 1.309 226 S CA 0.171 58.160 58.200 -0.352 0.000 1.043 226 S CB 1.413 64.009 63.200 -1.006 0.000 0.939 226 S HN 1.174 nan 8.310 nan 0.000 0.504 227 G N 1.152 109.794 108.800 -0.262 0.000 2.634 227 G HA2 0.566 4.536 3.960 0.016 0.000 0.309 227 G HA3 0.566 4.536 3.960 0.016 0.000 0.309 227 G C -2.365 172.206 174.900 -0.549 0.000 1.299 227 G CA -0.637 44.055 45.100 -0.681 0.000 0.798 227 G HN 0.502 nan 8.290 nan 0.000 0.490 228 Y N 0.113 120.280 120.300 -0.221 0.000 2.331 228 Y HA 0.766 5.324 4.550 0.013 0.000 0.334 228 Y C 0.529 176.464 175.900 0.059 0.000 0.960 228 Y CA -0.796 57.286 58.100 -0.029 0.000 1.130 228 Y CB 1.955 40.267 38.460 -0.247 0.000 1.164 228 Y HN 0.780 nan 8.280 nan 0.000 0.458 229 A N 2.014 125.077 122.820 0.405 0.000 2.384 229 A HA 0.681 5.011 4.320 0.016 0.000 0.312 229 A C -0.171 177.484 177.584 0.117 0.000 1.113 229 A CA -1.088 51.140 52.037 0.318 0.000 0.779 229 A CB 0.587 19.816 19.000 0.382 0.000 1.307 229 A HN 0.827 nan 8.150 nan 0.000 0.436 230 N N -0.546 118.099 118.700 -0.092 0.000 2.716 230 N HA -0.153 4.597 4.740 0.016 0.000 0.250 230 N C 0.257 175.604 175.510 -0.272 0.000 1.033 230 N CA 1.431 54.326 53.050 -0.258 0.000 0.727 230 N CB -1.177 36.997 38.487 -0.523 0.000 0.950 230 N HN 1.192 nan 8.380 nan 0.000 0.541 231 G N -0.837 107.681 108.800 -0.469 0.000 2.613 231 G HA2 0.452 4.422 3.960 0.016 0.000 0.303 231 G HA3 0.452 4.422 3.960 0.016 0.000 0.303 231 G C 0.670 175.232 174.900 -0.563 0.000 1.312 231 G CA -0.671 43.824 45.100 -1.008 0.000 1.036 231 G HN 0.331 nan 8.290 nan 0.000 0.513 232 N N -1.289 117.152 118.700 -0.430 0.000 2.280 232 N HA 0.140 4.890 4.740 0.016 0.000 0.192 232 N C 0.380 175.840 175.510 -0.083 0.000 1.109 232 N CA 0.311 53.254 53.050 -0.178 0.000 0.855 232 N CB 0.680 39.099 38.487 -0.114 0.000 0.974 232 N HN 0.576 nan 8.380 nan 0.000 0.482 233 T N -1.665 112.869 114.554 -0.033 0.000 2.888 233 T HA 0.443 4.803 4.350 0.016 0.000 0.288 233 T C -0.909 173.860 174.700 0.114 0.000 1.063 233 T CA -1.058 61.075 62.100 0.054 0.000 1.010 233 T CB 2.042 70.923 68.868 0.021 0.000 1.214 233 T HN -0.066 nan 8.240 nan 0.000 0.533 234 K N 0.567 120.933 120.400 -0.058 0.000 2.203 234 K HA 0.451 4.781 4.320 0.016 0.000 0.251 234 K C -0.729 175.532 176.600 -0.565 0.000 0.944 234 K CA -1.042 55.074 56.287 -0.286 0.000 0.829 234 K CB 0.782 33.266 32.500 -0.025 0.000 1.125 234 K HN 0.640 nan 8.250 nan 0.000 0.430 235 N N 0.664 118.645 118.700 -1.199 0.000 2.725 235 N HA -0.108 4.642 4.740 0.016 0.000 0.251 235 N C -2.319 172.911 175.510 -0.467 0.000 1.031 235 N CA 0.622 53.248 53.050 -0.707 0.000 0.720 235 N CB -1.502 36.813 38.487 -0.286 0.000 0.930 235 N HN 0.691 nan 8.380 nan 0.000 0.543 236 P HA 0.183 nan 4.420 nan 0.000 0.274 236 P C 0.161 177.255 177.300 -0.343 0.000 1.231 236 P CA -0.157 62.681 63.100 -0.437 0.000 0.790 236 P CB 1.072 32.391 31.700 -0.636 0.000 0.951 237 S N 1.406 116.944 115.700 -0.270 0.000 2.745 237 S HA 0.173 4.653 4.470 0.016 0.000 0.292 237 S C 1.079 175.533 174.600 -0.243 0.000 1.133 237 S CA -0.495 57.639 58.200 -0.109 0.000 0.998 237 S CB 0.379 63.574 63.200 -0.008 0.000 1.087 237 S HN 0.467 nan 8.310 nan 0.000 0.551 238 Y N 1.236 121.488 120.300 -0.080 0.000 2.207 238 Y HA -0.116 4.443 4.550 0.016 0.000 0.287 238 Y C 2.034 177.825 175.900 -0.182 0.000 1.156 238 Y CA 2.316 60.366 58.100 -0.084 0.000 1.182 238 Y CB -0.507 38.128 38.460 0.292 0.000 0.979 238 Y HN 0.786 nan 8.280 nan 0.000 0.521 239 E N 0.177 120.360 120.200 -0.029 0.000 2.072 239 E HA -0.162 4.198 4.350 0.016 0.000 0.191 239 E C 1.854 178.368 176.600 -0.143 0.000 0.985 239 E CA 1.490 57.878 56.400 -0.020 0.000 0.801 239 E CB -0.334 29.454 29.700 0.147 0.000 0.750 239 E HN 0.504 nan 8.360 nan 0.000 0.452 240 D N -0.173 120.105 120.400 -0.204 0.000 2.097 240 D HA -0.118 4.532 4.640 0.016 0.000 0.195 240 D C 2.023 178.120 176.300 -0.338 0.000 0.989 240 D CA 0.975 54.833 54.000 -0.237 0.000 0.827 240 D CB -0.376 40.279 40.800 -0.241 0.000 0.966 240 D HN 0.036 nan 8.370 nan 0.000 0.456 241 V N 0.939 120.555 119.914 -0.496 0.000 2.343 241 V HA -0.194 3.936 4.120 0.016 0.000 0.247 241 V C 2.432 178.179 176.094 -0.578 0.000 1.051 241 V CA 1.713 63.696 62.300 -0.529 0.000 1.036 241 V CB -0.437 30.931 31.823 -0.758 0.000 0.654 241 V HN 0.130 nan 8.190 nan 0.000 0.451 242 S N -1.566 113.655 115.700 -0.798 0.000 2.436 242 S HA -0.051 4.428 4.470 0.016 0.000 0.228 242 S C 1.559 175.614 174.600 -0.909 0.000 1.014 242 S CA 1.251 58.839 58.200 -1.020 0.000 0.950 242 S CB -0.147 62.152 63.200 -1.502 0.000 0.784 242 S HN 0.714 nan 8.310 nan 0.000 0.504 243 Y N -0.152 119.991 120.300 -0.262 0.000 2.512 243 Y HA 0.372 4.931 4.550 0.016 0.000 0.268 243 Y C 1.602 177.388 175.900 -0.189 0.000 1.102 243 Y CA -0.463 57.531 58.100 -0.176 0.000 1.261 243 Y CB 0.154 38.531 38.460 -0.138 0.000 1.250 243 Y HN -0.027 nan 8.280 nan 0.000 0.506 244 R N 1.238 121.642 120.500 -0.160 0.000 2.480 244 R HA 0.075 4.424 4.340 0.016 0.000 0.277 244 R C -0.581 175.205 176.300 -0.858 0.000 1.008 244 R CA 0.199 56.037 56.100 -0.437 0.000 1.090 244 R CB -0.981 29.121 30.300 -0.330 0.000 1.234 244 R HN 0.557 nan 8.270 nan 0.000 0.549 245 H N -1.552 117.467 119.070 -0.087 0.000 2.394 245 H HA -0.176 4.389 4.556 0.015 0.000 0.322 245 H C 0.702 175.978 175.328 -0.087 0.000 1.012 245 H CA 0.880 56.872 56.048 -0.093 0.000 1.084 245 H CB -2.300 27.421 29.762 -0.069 0.000 1.597 245 H HN 0.249 nan 8.280 nan 0.000 0.375 246 T N -3.471 111.024 114.554 -0.099 0.000 3.055 246 T HA 0.227 4.587 4.350 0.016 0.000 0.265 246 T C 2.216 176.845 174.700 -0.120 0.000 1.111 246 T CA 0.507 62.569 62.100 -0.063 0.000 1.118 246 T CB -0.050 68.857 68.868 0.065 0.000 0.909 246 T HN 1.710 nan 8.240 nan 0.000 0.501 247 G N 0.967 109.710 108.800 -0.095 0.000 2.176 247 G HA2 -0.229 3.741 3.960 0.016 0.000 0.253 247 G HA3 -0.229 3.741 3.960 0.016 0.000 0.253 247 G C 0.069 174.872 174.900 -0.162 0.000 0.979 247 G CA 0.102 45.121 45.100 -0.134 0.000 0.641 247 G HN 0.721 nan 8.290 nan 0.000 0.530 248 H N 0.775 119.804 119.070 -0.068 0.000 2.690 248 H HA 0.538 5.100 4.556 0.011 0.000 0.365 248 H C 0.677 176.001 175.328 -0.006 0.000 1.142 248 H CA 0.839 56.878 56.048 -0.014 0.000 1.417 248 H CB 1.378 31.151 29.762 0.019 0.000 1.446 248 H HN 0.595 nan 8.280 nan 0.000 0.599 249 A N 2.682 125.631 122.820 0.215 0.000 2.317 249 A HA 0.232 4.562 4.320 0.016 0.000 0.327 249 A C 0.096 177.844 177.584 0.272 0.000 1.178 249 A CA -0.759 51.393 52.037 0.190 0.000 0.817 249 A CB 0.668 19.838 19.000 0.283 0.000 1.189 249 A HN 0.748 nan 8.150 nan 0.000 0.489 250 E N 1.373 121.666 120.200 0.155 0.000 2.351 250 E HA 0.279 4.639 4.350 0.016 0.000 0.266 250 E C -0.444 176.398 176.600 0.403 0.000 1.031 250 E CA 0.610 57.138 56.400 0.213 0.000 0.911 250 E CB 0.503 30.060 29.700 -0.238 0.000 0.986 250 E HN 0.582 nan 8.360 nan 0.000 0.446 251 T N 1.651 116.534 114.554 0.548 0.000 2.906 251 T HA 0.377 4.737 4.350 0.016 0.000 0.295 251 T C -0.655 174.343 174.700 0.495 0.000 1.061 251 T CA -0.659 61.760 62.100 0.531 0.000 1.000 251 T CB 1.716 70.970 68.868 0.642 0.000 1.103 251 T HN 0.098 nan 8.240 nan 0.000 0.486 252 V N 2.663 122.759 119.914 0.303 0.000 2.378 252 V HA 0.424 4.554 4.120 0.016 0.000 0.288 252 V C 0.152 176.162 176.094 -0.139 0.000 1.016 252 V CA -0.898 61.480 62.300 0.131 0.000 0.840 252 V CB 1.466 33.368 31.823 0.131 0.000 0.994 252 V HN 0.757 nan 8.190 nan 0.000 0.431 253 K N 4.857 125.081 120.400 -0.293 0.000 2.262 253 K HA 0.432 4.761 4.320 0.016 0.000 0.288 253 K C -0.933 175.362 176.600 -0.508 0.000 1.090 253 K CA -0.263 55.566 56.287 -0.762 0.000 0.918 253 K CB 0.723 32.654 32.500 -0.949 0.000 1.139 253 K HN 0.506 nan 8.250 nan 0.000 0.462 254 V N 4.334 123.934 119.914 -0.523 0.000 2.383 254 V HA 0.184 4.314 4.120 0.016 0.000 0.275 254 V C -0.077 175.889 176.094 -0.214 0.000 1.036 254 V CA -0.577 61.509 62.300 -0.357 0.000 0.889 254 V CB 1.525 33.033 31.823 -0.525 0.000 0.985 254 V HN 0.755 nan 8.190 nan 0.000 0.459 255 T N 5.984 120.459 114.554 -0.131 0.000 2.758 255 T HA 0.631 4.991 4.350 0.016 0.000 0.285 255 T C -0.712 173.995 174.700 0.011 0.000 0.981 255 T CA -0.202 61.833 62.100 -0.108 0.000 0.965 255 T CB 0.502 69.284 68.868 -0.144 0.000 0.927 255 T HN 0.645 nan 8.240 nan 0.000 0.448 256 Y N 0.110 120.347 120.300 -0.105 0.000 2.602 256 Y HA 0.692 5.251 4.550 0.016 0.000 0.342 256 Y C -0.331 175.544 175.900 -0.041 0.000 1.029 256 Y CA -1.699 56.364 58.100 -0.062 0.000 1.080 256 Y CB 0.955 39.389 38.460 -0.043 0.000 1.284 256 Y HN 0.304 nan 8.280 nan 0.000 0.485 257 D N 1.439 121.893 120.400 0.091 0.000 2.344 257 D HA 0.200 4.849 4.640 0.016 0.000 0.253 257 D C 0.815 177.158 176.300 0.071 0.000 1.255 257 D CA 0.375 54.387 54.000 0.020 0.000 0.894 257 D CB 1.522 42.349 40.800 0.045 0.000 1.067 257 D HN 0.839 nan 8.370 nan 0.000 0.492 258 A N 4.051 126.838 122.820 -0.055 0.000 2.172 258 A HA -0.132 4.198 4.320 0.016 0.000 0.216 258 A C 1.540 179.157 177.584 0.054 0.000 1.154 258 A CA 0.842 52.884 52.037 0.008 0.000 0.701 258 A CB 0.093 19.040 19.000 -0.088 0.000 0.789 258 A HN 0.524 nan 8.150 nan 0.000 0.465 259 D N -0.931 119.491 120.400 0.036 0.000 2.354 259 D HA 0.039 4.689 4.640 0.016 0.000 0.209 259 D C 1.697 178.027 176.300 0.051 0.000 1.015 259 D CA 0.719 54.740 54.000 0.035 0.000 0.867 259 D CB 0.187 40.997 40.800 0.016 0.000 0.933 259 D HN 0.482 nan 8.370 nan 0.000 0.520 260 K N -0.443 120.001 120.400 0.074 0.000 2.286 260 K HA 0.234 4.564 4.320 0.016 0.000 0.203 260 K C 0.572 177.233 176.600 0.102 0.000 1.078 260 K CA 0.312 56.646 56.287 0.078 0.000 0.957 260 K CB 1.104 33.650 32.500 0.075 0.000 1.018 260 K HN -0.035 nan 8.250 nan 0.000 0.484 261 L N 1.159 122.476 121.223 0.157 0.000 2.354 261 L HA 0.301 4.651 4.340 0.016 0.000 0.269 261 L C -0.030 176.946 176.870 0.176 0.000 1.005 261 L CA -0.906 54.022 54.840 0.148 0.000 0.819 261 L CB 1.969 44.109 42.059 0.134 0.000 1.311 261 L HN 0.049 nan 8.230 nan 0.000 0.423 262 S N 0.849 116.598 115.700 0.082 0.000 2.713 262 S HA 0.323 4.802 4.470 0.016 0.000 0.283 262 S C 0.596 175.182 174.600 -0.024 0.000 1.161 262 S CA -0.732 57.522 58.200 0.090 0.000 0.999 262 S CB 1.538 64.768 63.200 0.049 0.000 1.039 262 S HN 0.583 nan 8.310 nan 0.000 0.548 263 L N 0.946 122.185 121.223 0.027 0.000 2.083 263 L HA -0.000 4.349 4.340 0.016 0.000 0.209 263 L C 1.424 178.234 176.870 -0.100 0.000 1.083 263 L CA 2.043 56.832 54.840 -0.084 0.000 0.752 263 L CB -1.545 40.542 42.059 0.047 0.000 0.899 263 L HN 0.821 nan 8.230 nan 0.000 0.433 264 D N -0.320 120.062 120.400 -0.031 0.000 2.123 264 D HA -0.200 4.450 4.640 0.016 0.000 0.196 264 D C 1.721 178.001 176.300 -0.032 0.000 0.992 264 D CA 1.546 55.540 54.000 -0.010 0.000 0.833 264 D CB -0.174 40.635 40.800 0.013 0.000 0.954 264 D HN 0.417 nan 8.370 nan 0.000 0.455 265 D N 0.281 120.649 120.400 -0.053 0.000 2.097 265 D HA -0.108 4.542 4.640 0.016 0.000 0.195 265 D C 2.164 178.452 176.300 -0.020 0.000 0.989 265 D CA 0.552 54.507 54.000 -0.076 0.000 0.827 265 D CB -0.132 40.650 40.800 -0.030 0.000 0.966 265 D HN 0.170 nan 8.370 nan 0.000 0.456 266 I N 1.066 121.614 120.570 -0.037 0.000 2.264 266 I HA -0.205 3.975 4.170 0.016 0.000 0.248 266 I C 2.511 178.697 176.117 0.115 0.000 1.111 266 I CA 0.765 62.107 61.300 0.069 0.000 1.382 266 I CB -0.880 36.910 38.000 -0.351 0.000 1.060 266 I HN 0.067 nan 8.210 nan 0.000 0.418 267 L N -0.235 120.951 121.223 -0.061 0.000 2.093 267 L HA -0.197 4.153 4.340 0.016 0.000 0.208 267 L C 2.649 179.413 176.870 -0.178 0.000 1.085 267 L CA 0.969 55.694 54.840 -0.191 0.000 0.755 267 L CB -0.608 41.340 42.059 -0.184 0.000 0.904 267 L HN 0.261 nan 8.230 nan 0.000 0.435 268 Q N -0.670 119.132 119.800 0.005 0.000 2.119 268 Q HA -0.177 4.173 4.340 0.016 0.000 0.201 268 Q C 2.135 178.191 176.000 0.093 0.000 0.972 268 Q CA 1.601 57.453 55.803 0.082 0.000 0.847 268 Q CB -0.370 28.344 28.738 -0.040 0.000 0.903 268 Q HN 0.476 nan 8.270 nan 0.000 0.433 269 Y N -0.330 120.052 120.300 0.136 0.000 2.181 269 Y HA -0.204 4.356 4.550 0.016 0.000 0.288 269 Y C 2.077 178.131 175.900 0.257 0.000 1.146 269 Y CA 0.882 59.080 58.100 0.164 0.000 1.164 269 Y CB -0.677 37.812 38.460 0.049 0.000 0.982 269 Y HN 0.100 nan 8.280 nan 0.000 0.515 270 F N -0.323 119.799 119.950 0.286 0.000 2.095 270 F HA -0.264 4.273 4.527 0.017 0.000 0.298 270 F C 1.792 177.619 175.800 0.045 0.000 1.104 270 F CA 1.421 59.524 58.000 0.172 0.000 1.232 270 F CB -0.807 38.163 39.000 -0.050 0.000 0.987 270 F HN -0.050 nan 8.300 nan 0.000 0.475 271 F N 0.673 120.692 119.950 0.114 0.000 2.451 271 F HA -0.029 4.507 4.527 0.016 0.000 0.299 271 F C 2.360 178.124 175.800 -0.060 0.000 1.101 271 F CA 0.824 58.795 58.000 -0.050 0.000 1.436 271 F CB -1.068 37.979 39.000 0.078 0.000 1.074 271 F HN -0.044 nan 8.300 nan 0.000 0.553 272 R N -0.179 120.397 120.500 0.126 0.000 2.148 272 R HA -0.036 4.314 4.340 0.016 0.000 0.223 272 R C 1.716 177.953 176.300 -0.104 0.000 1.088 272 R CA 1.563 57.690 56.100 0.045 0.000 0.985 272 R CB -0.180 30.180 30.300 0.099 0.000 0.880 272 R HN 0.353 nan 8.270 nan 0.000 0.451 273 V N -3.705 116.051 119.914 -0.263 0.000 3.477 273 V HA 0.280 4.409 4.120 0.016 0.000 0.297 273 V C 0.346 176.247 176.094 -0.322 0.000 1.433 273 V CA -0.433 61.636 62.300 -0.385 0.000 1.052 273 V CB 0.851 32.217 31.823 -0.762 0.000 0.895 273 V HN -0.090 nan 8.190 nan 0.000 0.438 274 V N 1.566 121.291 119.914 -0.316 0.000 2.581 274 V HA 0.594 4.724 4.120 0.016 0.000 0.303 274 V C -1.062 174.953 176.094 -0.132 0.000 1.041 274 V CA -0.358 61.774 62.300 -0.280 0.000 0.907 274 V CB 1.844 33.302 31.823 -0.608 0.000 0.994 274 V HN 0.498 nan 8.190 nan 0.000 0.442 275 D N 7.709 128.074 120.400 -0.058 0.000 2.365 275 D HA 0.335 4.985 4.640 0.016 0.000 0.237 275 D C -1.719 174.542 176.300 -0.064 0.000 1.190 275 D CA -2.048 51.943 54.000 -0.015 0.000 0.867 275 D CB 1.808 42.620 40.800 0.020 0.000 1.050 275 D HN 0.430 nan 8.370 nan 0.000 0.491 276 P HA 0.019 nan 4.420 nan 0.000 0.255 276 P C 0.634 177.802 177.300 -0.221 0.000 1.301 276 P CA 0.362 63.343 63.100 -0.199 0.000 0.817 276 P CB 0.089 31.584 31.700 -0.342 0.000 1.259 277 T N -4.590 109.865 114.554 -0.166 0.000 3.003 277 T HA 0.122 4.482 4.350 0.016 0.000 0.261 277 T C 0.728 175.414 174.700 -0.024 0.000 1.003 277 T CA -0.089 61.950 62.100 -0.100 0.000 0.917 277 T CB -0.493 68.338 68.868 -0.062 0.000 1.084 277 T HN 0.109 nan 8.240 nan 0.000 0.522 278 S N 2.142 117.839 115.700 -0.005 0.000 2.457 278 S HA 0.671 5.151 4.470 0.016 0.000 0.289 278 S C -0.536 174.081 174.600 0.029 0.000 1.163 278 S CA -0.924 57.287 58.200 0.017 0.000 1.078 278 S CB 1.296 64.511 63.200 0.025 0.000 0.987 278 S HN 0.291 nan 8.310 nan 0.000 0.482 279 L N 3.717 124.958 121.223 0.030 0.000 2.290 279 L HA 0.430 4.780 4.340 0.016 0.000 0.284 279 L C 0.209 177.108 176.870 0.047 0.000 1.078 279 L CA 0.611 55.474 54.840 0.039 0.000 0.815 279 L CB -0.220 41.857 42.059 0.029 0.000 1.162 279 L HN 0.856 nan 8.230 nan 0.000 0.435 280 N N 3.032 121.770 118.700 0.063 0.000 2.721 280 N HA -0.253 4.497 4.740 0.016 0.000 0.249 280 N C -0.976 174.589 175.510 0.091 0.000 1.072 280 N CA 1.401 54.493 53.050 0.071 0.000 0.710 280 N CB -1.026 37.487 38.487 0.044 0.000 0.993 280 N HN 0.827 nan 8.380 nan 0.000 0.547 281 K N -1.976 118.480 120.400 0.093 0.000 2.636 281 K HA 0.261 4.591 4.320 0.016 0.000 0.268 281 K C -1.672 174.952 176.600 0.039 0.000 0.958 281 K CA -0.898 55.432 56.287 0.071 0.000 0.875 281 K CB 1.205 33.729 32.500 0.039 0.000 1.382 281 K HN -0.209 nan 8.250 nan 0.000 0.405 282 Q N 1.993 121.781 119.800 -0.019 0.000 2.464 282 Q HA 0.325 4.675 4.340 0.016 0.000 0.256 282 Q C 0.480 176.461 176.000 -0.032 0.000 1.020 282 Q CA 0.718 56.517 55.803 -0.006 0.000 0.716 282 Q CB 1.324 30.061 28.738 -0.001 0.000 1.230 282 Q HN 1.052 nan 8.270 nan 0.000 0.494 283 G N 4.145 112.948 108.800 0.004 0.000 2.601 283 G HA2 -0.414 3.555 3.960 0.016 0.000 0.306 283 G HA3 -0.414 3.555 3.960 0.016 0.000 0.306 283 G C 0.771 175.659 174.900 -0.019 0.000 1.172 283 G CA 0.652 45.757 45.100 0.008 0.000 0.966 283 G HN 0.524 nan 8.290 nan 0.000 0.542 284 N N 1.717 120.396 118.700 -0.036 0.000 2.254 284 N HA 0.199 4.949 4.740 0.016 0.000 0.190 284 N C -0.255 175.171 175.510 -0.141 0.000 1.107 284 N CA 0.534 53.550 53.050 -0.057 0.000 0.869 284 N CB 0.225 38.698 38.487 -0.024 0.000 0.983 284 N HN 0.406 nan 8.380 nan 0.000 0.487 285 D N 0.534 120.765 120.400 -0.281 0.000 2.374 285 D HA 0.116 4.765 4.640 0.016 0.000 0.240 285 D C -0.380 175.759 176.300 -0.269 0.000 1.229 285 D CA 0.486 54.128 54.000 -0.596 0.000 0.895 285 D CB 0.528 40.542 40.800 -1.309 0.000 1.046 285 D HN -0.019 nan 8.370 nan 0.000 0.498 286 T N 0.693 115.255 114.554 0.012 0.000 2.859 286 T HA 0.765 5.125 4.350 0.016 0.000 0.281 286 T C 0.419 175.254 174.700 0.223 0.000 1.005 286 T CA -0.637 61.543 62.100 0.132 0.000 1.025 286 T CB 1.828 70.725 68.868 0.048 0.000 0.977 286 T HN 0.519 nan 8.240 nan 0.000 0.458 287 G N 1.050 109.937 108.800 0.146 0.000 2.317 287 G HA2 0.155 4.125 3.960 0.016 0.000 0.445 287 G HA3 0.155 4.125 3.960 0.016 0.000 0.445 287 G C 0.609 175.492 174.900 -0.028 0.000 1.486 287 G CA -0.050 45.058 45.100 0.014 0.000 0.991 287 G HN 0.790 nan 8.290 nan 0.000 0.660 288 T N -1.587 112.928 114.554 -0.065 0.000 2.929 288 T HA -0.156 4.204 4.350 0.016 0.000 0.271 288 T C 2.087 176.728 174.700 -0.099 0.000 1.085 288 T CA 2.116 64.187 62.100 -0.048 0.000 1.125 288 T CB -0.151 68.692 68.868 -0.041 0.000 0.874 288 T HN 0.948 nan 8.240 nan 0.000 0.494 289 Q N 0.198 119.834 119.800 -0.274 0.000 2.436 289 Q HA -0.088 4.262 4.340 0.016 0.000 0.209 289 Q C 0.534 176.291 176.000 -0.406 0.000 0.965 289 Q CA 1.026 56.597 55.803 -0.387 0.000 0.910 289 Q CB -0.537 27.817 28.738 -0.639 0.000 0.980 289 Q HN 0.684 nan 8.270 nan 0.000 0.491 290 Y N 1.817 122.086 120.300 -0.052 0.000 2.555 290 Y HA 0.266 4.827 4.550 0.019 0.000 0.259 290 Y C 0.540 176.456 175.900 0.027 0.000 1.179 290 Y CA -1.031 57.042 58.100 -0.045 0.000 1.230 290 Y CB 0.184 38.584 38.460 -0.098 0.000 1.146 290 Y HN 0.152 nan 8.280 nan 0.000 0.526 291 R N 0.621 121.215 120.500 0.157 0.000 2.694 291 R HA 0.347 4.697 4.340 0.016 0.000 0.268 291 R C 0.245 176.666 176.300 0.201 0.000 1.061 291 R CA 0.007 56.201 56.100 0.157 0.000 1.133 291 R CB 0.393 30.772 30.300 0.131 0.000 1.020 291 R HN 0.151 nan 8.270 nan 0.000 0.475 292 S N 0.288 116.100 115.700 0.187 0.000 2.585 292 S HA 0.767 5.247 4.470 0.016 0.000 0.277 292 S C 0.126 174.841 174.600 0.192 0.000 1.241 292 S CA -0.111 58.228 58.200 0.232 0.000 1.041 292 S CB 1.741 65.067 63.200 0.209 0.000 0.987 292 S HN 1.015 nan 8.310 nan 0.000 0.512 293 G N 0.059 108.932 108.800 0.121 0.000 2.387 293 G HA2 0.494 4.464 3.960 0.016 0.000 0.294 293 G HA3 0.494 4.464 3.960 0.016 0.000 0.294 293 G C -1.950 172.599 174.900 -0.585 0.000 1.509 293 G CA -0.625 44.370 45.100 -0.175 0.000 0.806 293 G HN 1.064 nan 8.290 nan 0.000 0.546 294 V N 0.723 120.254 119.914 -0.638 0.000 2.525 294 V HA 0.595 4.725 4.120 0.016 0.000 0.299 294 V C -1.420 174.392 176.094 -0.469 0.000 1.034 294 V CA -0.868 61.080 62.300 -0.587 0.000 0.863 294 V CB 1.246 32.894 31.823 -0.291 0.000 0.999 294 V HN 0.633 nan 8.190 nan 0.000 0.423 295 Y N 4.629 124.930 120.300 0.002 0.000 2.341 295 Y HA 0.704 5.269 4.550 0.024 0.000 0.338 295 Y C -0.125 175.770 175.900 -0.009 0.000 0.965 295 Y CA -1.570 56.475 58.100 -0.092 0.000 1.108 295 Y CB 1.222 39.598 38.460 -0.141 0.000 1.180 295 Y HN 0.729 nan 8.280 nan 0.000 0.458 296 Y N -1.678 118.710 120.300 0.146 0.000 2.496 296 Y HA 0.654 5.216 4.550 0.020 0.000 0.331 296 Y C 0.786 176.717 175.900 0.052 0.000 1.140 296 Y CA -1.139 57.021 58.100 0.100 0.000 1.166 296 Y CB 1.131 39.630 38.460 0.066 0.000 1.249 296 Y HN 0.580 nan 8.280 nan 0.000 0.479 297 T N -3.247 111.471 114.554 0.272 0.000 3.023 297 T HA 0.161 4.521 4.350 0.016 0.000 0.253 297 T C -0.371 174.443 174.700 0.190 0.000 1.038 297 T CA 0.158 62.349 62.100 0.152 0.000 0.962 297 T CB 0.004 68.944 68.868 0.120 0.000 1.018 297 T HN 0.651 nan 8.240 nan 0.000 0.521 298 D N 1.979 122.533 120.400 0.257 0.000 2.549 298 D HA 0.306 4.955 4.640 0.016 0.000 0.251 298 D C -1.839 174.498 176.300 0.062 0.000 1.153 298 D CA -2.396 51.685 54.000 0.135 0.000 0.861 298 D CB 2.686 43.525 40.800 0.065 0.000 1.207 298 D HN -0.130 nan 8.370 nan 0.000 0.543 299 P HA -0.195 nan 4.420 nan 0.000 0.217 299 P C 1.084 178.235 177.300 -0.249 0.000 1.148 299 P CA 0.954 63.992 63.100 -0.102 0.000 0.834 299 P CB 0.259 31.971 31.700 0.021 0.000 0.783 300 A N 0.405 123.142 122.820 -0.137 0.000 2.070 300 A HA -0.177 4.153 4.320 0.016 0.000 0.220 300 A C 2.112 179.598 177.584 -0.162 0.000 1.159 300 A CA 1.322 53.288 52.037 -0.118 0.000 0.656 300 A CB -1.051 17.916 19.000 -0.056 0.000 0.800 300 A HN 0.254 nan 8.150 nan 0.000 0.453 301 E N -0.476 119.590 120.200 -0.224 0.000 2.274 301 E HA -0.155 4.205 4.350 0.016 0.000 0.194 301 E C 1.845 178.260 176.600 -0.310 0.000 0.996 301 E CA 0.946 57.230 56.400 -0.195 0.000 0.840 301 E CB -0.065 29.585 29.700 -0.085 0.000 0.772 301 E HN 0.642 nan 8.360 nan 0.000 0.491 302 K N 1.782 121.810 120.400 -0.621 0.000 2.044 302 K HA -0.209 4.121 4.320 0.016 0.000 0.210 302 K C 1.940 178.437 176.600 -0.173 0.000 1.049 302 K CA 1.689 57.664 56.287 -0.520 0.000 0.927 302 K CB -0.282 31.899 32.500 -0.531 0.000 0.713 302 K HN 0.089 nan 8.250 nan 0.000 0.443 303 A N 0.019 122.757 122.820 -0.137 0.000 1.969 303 A HA -0.034 4.296 4.320 0.016 0.000 0.218 303 A C 2.262 179.830 177.584 -0.026 0.000 1.169 303 A CA 1.501 53.504 52.037 -0.057 0.000 0.635 303 A CB -0.486 18.486 19.000 -0.048 0.000 0.810 303 A HN 0.160 nan 8.150 nan 0.000 0.445 304 V N 0.218 120.110 119.914 -0.037 0.000 2.358 304 V HA -0.244 3.886 4.120 0.016 0.000 0.246 304 V C 2.380 178.492 176.094 0.029 0.000 1.047 304 V CA 1.972 64.271 62.300 -0.001 0.000 1.035 304 V CB -0.663 31.157 31.823 -0.005 0.000 0.658 304 V HN 0.575 nan 8.190 nan 0.000 0.452 305 I N 0.517 121.101 120.570 0.023 0.000 2.252 305 I HA -0.185 3.995 4.170 0.016 0.000 0.245 305 I C 2.687 178.868 176.117 0.106 0.000 1.102 305 I CA 1.362 62.708 61.300 0.076 0.000 1.385 305 I CB -0.621 37.429 38.000 0.083 0.000 1.064 305 I HN 0.267 nan 8.210 nan 0.000 0.414 306 A N 0.925 123.785 122.820 0.067 0.000 1.877 306 A HA -0.183 4.147 4.320 0.016 0.000 0.216 306 A C 2.552 180.174 177.584 0.063 0.000 1.186 306 A CA 1.988 54.064 52.037 0.065 0.000 0.620 306 A CB -0.870 18.153 19.000 0.039 0.000 0.822 306 A HN 0.428 nan 8.150 nan 0.000 0.443 307 A N -0.253 122.598 122.820 0.053 0.000 1.902 307 A HA 0.184 4.514 4.320 0.016 0.000 0.217 307 A C 2.504 180.133 177.584 0.076 0.000 1.181 307 A CA 2.042 54.109 52.037 0.050 0.000 0.623 307 A CB -0.996 18.026 19.000 0.038 0.000 0.818 307 A HN 1.058 nan 8.150 nan 0.000 0.443 308 A N -0.205 122.689 122.820 0.125 0.000 1.902 308 A HA -0.055 4.275 4.320 0.016 0.000 0.217 308 A C 2.171 179.862 177.584 0.180 0.000 1.181 308 A CA 1.517 53.683 52.037 0.216 0.000 0.623 308 A CB -0.614 18.586 19.000 0.332 0.000 0.818 308 A HN 0.471 nan 8.150 nan 0.000 0.443 309 L N -0.568 120.755 121.223 0.166 0.000 2.046 309 L HA -0.201 4.149 4.340 0.016 0.000 0.208 309 L C 2.649 179.490 176.870 -0.048 0.000 1.077 309 L CA 1.885 56.742 54.840 0.029 0.000 0.747 309 L CB -0.412 41.706 42.059 0.098 0.000 0.896 309 L HN 0.497 nan 8.230 nan 0.000 0.432 310 K N 0.496 120.899 120.400 0.005 0.000 2.063 310 K HA -0.199 4.131 4.320 0.016 0.000 0.208 310 K C 2.274 178.865 176.600 -0.015 0.000 1.048 310 K CA 1.421 57.706 56.287 -0.003 0.000 0.928 310 K CB 0.015 32.524 32.500 0.014 0.000 0.713 310 K HN 0.244 nan 8.250 nan 0.000 0.442 311 R N 0.172 120.668 120.500 -0.007 0.000 2.092 311 R HA -0.116 4.234 4.340 0.016 0.000 0.231 311 R C 2.257 178.533 176.300 -0.041 0.000 1.119 311 R CA 1.349 57.446 56.100 -0.007 0.000 0.970 311 R CB -0.168 30.145 30.300 0.023 0.000 0.864 311 R HN 0.225 nan 8.270 nan 0.000 0.440 312 E N 1.105 121.225 120.200 -0.133 0.000 2.106 312 E HA -0.218 4.142 4.350 0.016 0.000 0.192 312 E C 1.910 178.481 176.600 -0.049 0.000 0.984 312 E CA 1.209 57.477 56.400 -0.221 0.000 0.806 312 E CB 0.004 29.238 29.700 -0.776 0.000 0.750 312 E HN 0.084 nan 8.360 nan 0.000 0.458 313 Q N 0.065 119.820 119.800 -0.075 0.000 2.170 313 Q HA -0.166 4.184 4.340 0.016 0.000 0.203 313 Q C 1.896 177.925 176.000 0.048 0.000 0.976 313 Q CA 1.522 57.322 55.803 -0.005 0.000 0.858 313 Q CB -0.186 28.534 28.738 -0.029 0.000 0.907 313 Q HN 0.256 nan 8.270 nan 0.000 0.433 314 Q N 0.429 120.241 119.800 0.019 0.000 2.197 314 Q HA -0.187 4.163 4.340 0.016 0.000 0.207 314 Q C 1.324 177.331 176.000 0.010 0.000 0.984 314 Q CA 1.928 57.738 55.803 0.013 0.000 0.869 314 Q CB -0.164 28.574 28.738 0.001 0.000 0.906 314 Q HN 0.715 nan 8.270 nan 0.000 0.426 315 K N -2.110 118.302 120.400 0.020 0.000 2.372 315 K HA 0.114 4.443 4.320 0.016 0.000 0.200 315 K C -0.323 176.190 176.600 -0.145 0.000 1.022 315 K CA -0.094 56.157 56.287 -0.060 0.000 1.125 315 K CB 0.363 32.803 32.500 -0.100 0.000 0.855 315 K HN -0.077 nan 8.250 nan 0.000 0.524 316 Y N 1.763 122.025 120.300 -0.064 0.000 2.377 316 Y HA 0.211 4.772 4.550 0.017 0.000 0.339 316 Y C 1.062 176.938 175.900 -0.040 0.000 1.011 316 Y CA -0.692 57.374 58.100 -0.055 0.000 1.093 316 Y CB 2.183 40.601 38.460 -0.070 0.000 1.201 316 Y HN -0.049 nan 8.280 nan 0.000 0.455 317 Q N 1.882 121.741 119.800 0.099 0.000 2.163 317 Q HA 0.096 4.445 4.340 0.016 0.000 0.198 317 Q C -0.205 175.840 176.000 0.075 0.000 0.954 317 Q CA 0.611 56.449 55.803 0.058 0.000 0.851 317 Q CB 0.354 29.106 28.738 0.023 0.000 0.928 317 Q HN 0.540 nan 8.270 nan 0.000 0.459 318 L N 3.100 124.391 121.223 0.114 0.000 2.395 318 L HA 0.254 4.603 4.340 0.016 0.000 0.269 318 L C -2.043 174.855 176.870 0.047 0.000 1.133 318 L CA -2.123 52.762 54.840 0.076 0.000 0.812 318 L CB 0.227 42.334 42.059 0.080 0.000 1.125 318 L HN -0.018 nan 8.230 nan 0.000 0.452 319 P HA 0.108 nan 4.420 nan 0.000 0.271 319 P C -0.771 176.497 177.300 -0.053 0.000 1.216 319 P CA -0.541 62.553 63.100 -0.011 0.000 0.771 319 P CB 0.943 32.642 31.700 -0.002 0.000 0.864 320 L N 3.639 124.806 121.223 -0.092 0.000 2.417 320 L HA 0.055 4.405 4.340 0.016 0.000 0.268 320 L C 1.496 178.333 176.870 -0.055 0.000 1.158 320 L CA 0.347 55.104 54.840 -0.138 0.000 0.819 320 L CB 0.788 42.736 42.059 -0.185 0.000 1.112 320 L HN 0.319 nan 8.230 nan 0.000 0.458 321 V N 0.217 120.110 119.914 -0.035 0.000 3.346 321 V HA 0.305 4.435 4.120 0.016 0.000 0.309 321 V C 0.331 176.456 176.094 0.051 0.000 1.457 321 V CA -0.438 61.870 62.300 0.013 0.000 1.069 321 V CB 0.354 32.186 31.823 0.016 0.000 0.944 321 V HN 0.319 nan 8.190 nan 0.000 0.449 322 V N 2.614 122.567 119.914 0.064 0.000 2.617 322 V HA 0.077 4.206 4.120 0.016 0.000 0.304 322 V C 0.817 176.985 176.094 0.124 0.000 1.040 322 V CA 0.376 62.754 62.300 0.131 0.000 1.149 322 V CB 0.031 31.988 31.823 0.222 0.000 0.914 322 V HN 0.634 nan 8.190 nan 0.000 0.487 323 E N 3.526 123.803 120.200 0.129 0.000 2.366 323 E HA 0.221 4.580 4.350 0.016 0.000 0.266 323 E C -0.089 176.586 176.600 0.124 0.000 1.051 323 E CA -0.353 56.135 56.400 0.147 0.000 0.884 323 E CB 0.620 30.465 29.700 0.242 0.000 1.006 323 E HN 0.603 nan 8.360 nan 0.000 0.417 324 N N 2.881 121.679 118.700 0.163 0.000 2.648 324 N HA 0.058 4.807 4.740 0.016 0.000 0.261 324 N C -1.728 173.943 175.510 0.269 0.000 1.138 324 N CA -0.339 52.831 53.050 0.200 0.000 0.804 324 N CB 0.508 39.106 38.487 0.184 0.000 1.237 324 N HN 0.596 nan 8.380 nan 0.000 0.532 325 E N 1.504 121.849 120.200 0.241 0.000 2.449 325 E HA 0.608 4.967 4.350 0.016 0.000 0.278 325 E C -3.068 173.216 176.600 -0.527 0.000 0.992 325 E CA -2.127 54.297 56.400 0.039 0.000 0.807 325 E CB 2.165 31.900 29.700 0.058 0.000 1.350 325 E HN 0.118 nan 8.360 nan 0.000 0.462 326 P HA 0.011 nan 4.420 nan 0.000 0.269 326 P C -0.257 176.736 177.300 -0.512 0.000 1.215 326 P CA -0.469 62.039 63.100 -0.986 0.000 0.780 326 P CB 0.643 32.065 31.700 -0.463 0.000 0.898 327 L N 3.140 124.102 121.223 -0.437 0.000 2.433 327 L HA 0.065 4.415 4.340 0.016 0.000 0.284 327 L C 1.449 178.117 176.870 -0.337 0.000 1.120 327 L CA 0.455 55.053 54.840 -0.403 0.000 0.879 327 L CB -0.493 41.226 42.059 -0.566 0.000 1.232 327 L HN 0.278 nan 8.230 nan 0.000 0.454 328 K N 2.996 123.206 120.400 -0.316 0.000 1.984 328 K HA -0.052 4.278 4.320 0.016 0.000 0.209 328 K C 0.082 176.572 176.600 -0.183 0.000 1.046 328 K CA 1.761 57.918 56.287 -0.217 0.000 0.934 328 K CB -0.093 32.288 32.500 -0.198 0.000 0.717 328 K HN 0.865 nan 8.250 nan 0.000 0.438 329 N N -1.297 117.295 118.700 -0.180 0.000 2.494 329 N HA 0.395 5.145 4.740 0.016 0.000 0.270 329 N C -1.653 173.781 175.510 -0.127 0.000 1.285 329 N CA -0.914 52.031 53.050 -0.175 0.000 0.812 329 N CB 1.293 39.729 38.487 -0.086 0.000 1.557 329 N HN -0.022 nan 8.380 nan 0.000 0.487 330 F N 0.595 120.275 119.950 -0.449 0.000 2.596 330 F HA 0.597 5.132 4.527 0.013 0.000 0.311 330 F C -2.092 173.436 175.800 -0.455 0.000 1.116 330 F CA -0.586 57.247 58.000 -0.278 0.000 0.957 330 F CB 1.417 40.324 39.000 -0.156 0.000 1.250 330 F HN 0.545 nan 8.300 nan 0.000 0.444 331 Y N 3.353 123.206 120.300 -0.744 0.000 2.373 331 Y HA 0.334 4.881 4.550 -0.005 0.000 0.336 331 Y C -0.467 174.972 175.900 -0.768 0.000 0.979 331 Y CA -1.201 56.614 58.100 -0.476 0.000 1.080 331 Y CB 1.291 39.635 38.460 -0.193 0.000 1.190 331 Y HN 0.462 nan 8.280 nan 0.000 0.446 332 D N 1.985 122.223 120.400 -0.270 0.000 2.443 332 D HA 0.334 4.984 4.640 0.016 0.000 0.239 332 D C 0.144 176.344 176.300 -0.167 0.000 1.136 332 D CA 0.310 54.199 54.000 -0.186 0.000 0.879 332 D CB 0.940 41.763 40.800 0.038 0.000 1.195 332 D HN 0.665 nan 8.370 nan 0.000 0.443 333 A N 2.287 124.936 122.820 -0.285 0.000 2.296 333 A HA 0.287 4.616 4.320 0.016 0.000 0.264 333 A C 0.265 177.921 177.584 0.119 0.000 1.097 333 A CA -0.527 51.423 52.037 -0.145 0.000 0.811 333 A CB 0.180 18.959 19.000 -0.367 0.000 1.072 333 A HN 0.509 nan 8.150 nan 0.000 0.495 334 E N 0.514 120.906 120.200 0.320 0.000 2.467 334 E HA 0.030 4.390 4.350 0.016 0.000 0.264 334 E C 0.761 177.487 176.600 0.210 0.000 1.020 334 E CA 0.062 56.624 56.400 0.270 0.000 0.945 334 E CB 0.381 30.279 29.700 0.330 0.000 0.942 334 E HN 0.545 nan 8.360 nan 0.000 0.449 335 E N 1.384 121.671 120.200 0.145 0.000 2.209 335 E HA -0.243 4.117 4.350 0.016 0.000 0.196 335 E C 1.641 178.304 176.600 0.105 0.000 0.993 335 E CA 0.980 57.441 56.400 0.103 0.000 0.819 335 E CB -0.283 29.464 29.700 0.078 0.000 0.745 335 E HN 0.640 nan 8.360 nan 0.000 0.477 336 Y N 1.199 121.491 120.300 -0.013 0.000 2.256 336 Y HA -0.243 4.316 4.550 0.015 0.000 0.288 336 Y C 2.078 177.948 175.900 -0.051 0.000 1.155 336 Y CA 1.742 59.791 58.100 -0.086 0.000 1.203 336 Y CB -0.129 38.225 38.460 -0.178 0.000 0.980 336 Y HN 0.164 nan 8.280 nan 0.000 0.530 337 H N -0.457 118.697 119.070 0.141 0.000 2.535 337 H HA 0.081 4.647 4.556 0.016 0.000 0.273 337 H C 0.349 175.709 175.328 0.054 0.000 0.983 337 H CA 0.497 56.639 56.048 0.158 0.000 1.238 337 H CB 0.122 30.041 29.762 0.261 0.000 1.412 337 H HN 0.314 nan 8.280 nan 0.000 0.562 338 Q N 1.317 121.167 119.800 0.083 0.000 2.332 338 Q HA 0.011 4.360 4.340 0.016 0.000 0.263 338 Q C 0.288 176.291 176.000 0.006 0.000 0.979 338 Q CA 0.079 55.898 55.803 0.028 0.000 0.885 338 Q CB 0.598 29.344 28.738 0.014 0.000 1.218 338 Q HN 0.290 nan 8.270 nan 0.000 0.405 339 D N 1.190 121.604 120.400 0.024 0.000 2.751 339 D HA -0.261 4.388 4.640 0.016 0.000 0.233 339 D C 0.638 176.901 176.300 -0.061 0.000 1.149 339 D CA 0.670 54.667 54.000 -0.004 0.000 0.682 339 D CB -1.128 39.649 40.800 -0.037 0.000 1.068 339 D HN 0.702 nan 8.370 nan 0.000 0.429 340 Y N 0.603 120.798 120.300 -0.175 0.000 2.053 340 Y HA -0.239 4.321 4.550 0.017 0.000 0.277 340 Y C 2.357 178.066 175.900 -0.320 0.000 1.159 340 Y CA 2.088 59.953 58.100 -0.393 0.000 1.125 340 Y CB -0.339 37.697 38.460 -0.707 0.000 0.969 340 Y HN 0.240 nan 8.280 nan 0.000 0.492 341 L N -0.506 120.701 121.223 -0.027 0.000 2.275 341 L HA -0.195 4.155 4.340 0.016 0.000 0.215 341 L C 2.299 179.105 176.870 -0.107 0.000 1.119 341 L CA 0.886 55.698 54.840 -0.046 0.000 0.790 341 L CB -0.447 41.677 42.059 0.108 0.000 0.919 341 L HN 0.341 nan 8.230 nan 0.000 0.443 342 I N -0.211 120.300 120.570 -0.098 0.000 2.439 342 I HA -0.249 3.931 4.170 0.016 0.000 0.251 342 I C 2.320 178.349 176.117 -0.146 0.000 1.139 342 I CA 1.347 62.591 61.300 -0.092 0.000 1.438 342 I CB -0.031 37.931 38.000 -0.064 0.000 1.085 342 I HN 0.227 nan 8.210 nan 0.000 0.427 343 K N 0.425 120.683 120.400 -0.237 0.000 2.211 343 K HA 0.033 4.363 4.320 0.016 0.000 0.201 343 K C 0.129 176.535 176.600 -0.324 0.000 1.052 343 K CA 0.626 56.749 56.287 -0.273 0.000 0.973 343 K CB 0.073 32.371 32.500 -0.337 0.000 0.766 343 K HN 0.222 nan 8.250 nan 0.000 0.466 344 N N 1.886 120.310 118.700 -0.460 0.000 3.112 344 N HA 0.086 4.836 4.740 0.016 0.000 0.270 344 N C -2.220 173.154 175.510 -0.227 0.000 1.385 344 N CA -1.291 51.509 53.050 -0.417 0.000 0.986 344 N CB 1.118 39.151 38.487 -0.757 0.000 1.261 344 N HN -0.003 nan 8.380 nan 0.000 0.495 345 P HA -0.166 nan 4.420 nan 0.000 0.227 345 P C -0.109 177.172 177.300 -0.032 0.000 1.145 345 P CA 1.235 64.292 63.100 -0.071 0.000 0.769 345 P CB 0.461 32.126 31.700 -0.059 0.000 0.769 346 N N -0.994 117.689 118.700 -0.029 0.000 2.210 346 N HA 0.065 4.814 4.740 0.016 0.000 0.203 346 N C 1.330 176.881 175.510 0.069 0.000 1.175 346 N CA 0.211 53.272 53.050 0.018 0.000 0.894 346 N CB 0.168 38.666 38.487 0.018 0.000 1.041 346 N HN 0.104 nan 8.380 nan 0.000 0.506 347 G N 0.604 109.442 108.800 0.062 0.000 2.855 347 G HA2 -0.141 3.829 3.960 0.016 0.000 0.248 347 G HA3 -0.141 3.829 3.960 0.016 0.000 0.248 347 G C -0.458 174.640 174.900 0.329 0.000 1.243 347 G CA -0.123 45.100 45.100 0.206 0.000 0.881 347 G HN 0.252 nan 8.290 nan 0.000 0.598 348 Y N -0.673 119.860 120.300 0.388 0.000 2.632 348 Y HA 0.304 4.863 4.550 0.016 0.000 0.329 348 Y C 0.331 176.491 175.900 0.434 0.000 1.174 348 Y CA -0.310 58.031 58.100 0.400 0.000 1.469 348 Y CB 0.353 39.096 38.460 0.472 0.000 1.242 348 Y HN 0.463 nan 8.280 nan 0.000 0.540 349 C N 9.561 128.655 119.300 -0.342 0.000 2.571 349 C HA 0.264 4.734 4.460 0.016 0.000 0.343 349 C C 0.493 175.245 174.990 -0.397 0.000 1.082 349 C CA -0.544 58.353 59.018 -0.200 0.000 1.339 349 C CB -0.694 27.040 27.740 -0.010 0.000 1.893 349 C HN 1.012 nan 8.230 nan 0.000 0.445 350 H N 4.260 123.003 119.070 -0.545 0.000 2.539 350 H HA 0.277 4.843 4.556 0.016 0.000 0.267 350 H C 0.267 175.491 175.328 -0.174 0.000 0.982 350 H CA -0.260 55.579 56.048 -0.349 0.000 1.146 350 H CB -0.046 29.600 29.762 -0.193 0.000 1.382 350 H HN 0.473 nan 8.280 nan 0.000 0.577 351 I N 1.982 122.240 120.570 -0.520 0.000 2.460 351 I HA 0.086 4.266 4.170 0.016 0.000 0.298 351 I C 0.317 176.280 176.117 -0.256 0.000 0.989 351 I CA -0.871 60.142 61.300 -0.479 0.000 1.173 351 I CB 1.742 39.445 38.000 -0.495 0.000 1.338 351 I HN 0.044 nan 8.210 nan 0.000 0.456 352 D N 5.713 125.969 120.400 -0.240 0.000 2.508 352 D HA 0.094 4.744 4.640 0.016 0.000 0.224 352 D C 1.255 177.509 176.300 -0.077 0.000 1.171 352 D CA -0.282 53.640 54.000 -0.131 0.000 1.006 352 D CB 0.410 41.143 40.800 -0.111 0.000 1.073 352 D HN 0.217 nan 8.370 nan 0.000 0.513 353 I N 3.027 123.588 120.570 -0.015 0.000 2.236 353 I HA -0.298 3.882 4.170 0.016 0.000 0.249 353 I C 2.499 178.687 176.117 0.118 0.000 1.102 353 I CA 1.219 62.586 61.300 0.112 0.000 1.365 353 I CB -0.490 37.555 38.000 0.074 0.000 1.051 353 I HN 0.461 nan 8.210 nan 0.000 0.420 354 R N 0.866 121.397 120.500 0.052 0.000 2.241 354 R HA -0.127 4.223 4.340 0.016 0.000 0.224 354 R C 1.891 178.232 176.300 0.069 0.000 1.101 354 R CA 1.193 57.318 56.100 0.041 0.000 0.995 354 R CB -0.669 29.642 30.300 0.018 0.000 0.870 354 R HN 0.226 nan 8.270 nan 0.000 0.463 355 K N 0.531 120.996 120.400 0.109 0.000 2.360 355 K HA -0.020 4.310 4.320 0.016 0.000 0.201 355 K C 1.941 178.675 176.600 0.224 0.000 1.046 355 K CA 0.983 57.356 56.287 0.144 0.000 0.945 355 K CB -0.024 32.541 32.500 0.108 0.000 0.750 355 K HN 0.388 nan 8.250 nan 0.000 0.464 356 A N 1.607 124.542 122.820 0.193 0.000 2.014 356 A HA -0.152 4.178 4.320 0.016 0.000 0.218 356 A C 1.326 178.897 177.584 -0.022 0.000 1.163 356 A CA 1.415 53.399 52.037 -0.090 0.000 0.652 356 A CB -0.133 18.559 19.000 -0.513 0.000 0.808 356 A HN 0.171 nan 8.150 nan 0.000 0.449 357 D N 0.849 121.255 120.400 0.009 0.000 2.218 357 D HA -0.058 4.592 4.640 0.016 0.000 0.204 357 D C 0.210 176.542 176.300 0.053 0.000 0.976 357 D CA 0.642 54.650 54.000 0.014 0.000 0.853 357 D CB -0.201 40.605 40.800 0.009 0.000 0.939 357 D HN 0.373 nan 8.370 nan 0.000 0.481 358 E N 2.153 122.402 120.200 0.083 0.000 2.344 358 E HA 0.141 4.500 4.350 0.016 0.000 0.270 358 E C -1.925 174.732 176.600 0.095 0.000 1.021 358 E CA -1.761 54.683 56.400 0.073 0.000 0.887 358 E CB 0.350 30.087 29.700 0.061 0.000 0.997 358 E HN 0.210 nan 8.360 nan 0.000 0.429 359 P HA 0.135 nan 4.420 nan 0.000 0.272 359 P C -0.068 177.221 177.300 -0.017 0.000 1.230 359 P CA -0.235 62.891 63.100 0.043 0.000 0.788 359 P CB 0.920 32.637 31.700 0.028 0.000 0.949 360 L N 2.283 123.468 121.223 -0.064 0.000 2.439 360 L HA 0.348 4.698 4.340 0.016 0.000 0.259 360 L C -1.910 174.924 176.870 -0.060 0.000 1.129 360 L CA -2.315 52.449 54.840 -0.127 0.000 0.803 360 L CB -0.116 41.815 42.059 -0.214 0.000 1.161 360 L HN 0.219 nan 8.230 nan 0.000 0.462 361 P HA 0.026 nan 4.420 nan 0.000 0.260 361 P C 0.489 177.777 177.300 -0.020 0.000 1.185 361 P CA 0.837 63.920 63.100 -0.028 0.000 0.763 361 P CB 0.400 32.085 31.700 -0.024 0.000 0.776 362 G N 1.853 110.647 108.800 -0.010 0.000 2.132 362 G HA2 -0.230 3.740 3.960 0.016 0.000 0.234 362 G HA3 -0.230 3.740 3.960 0.016 0.000 0.234 362 G C -0.030 174.870 174.900 0.000 0.000 0.989 362 G CA -0.168 44.929 45.100 -0.004 0.000 0.676 362 G HN 0.542 nan 8.290 nan 0.000 0.522 363 K N -0.306 120.094 120.400 0.000 0.000 2.444 363 K HA 0.733 5.063 4.320 0.016 0.000 0.252 363 K C 0.299 176.906 176.600 0.012 0.000 0.993 363 K CA -0.296 55.997 56.287 0.010 0.000 0.847 363 K CB 1.951 34.461 32.500 0.016 0.000 1.340 363 K HN 0.295 nan 8.250 nan 0.000 0.446 364 T N 0.000 114.564 114.554 0.017 0.000 3.816 364 T HA 0.000 4.360 4.350 0.016 0.000 0.228 364 T CA 0.000 62.110 62.100 0.016 0.000 1.349 364 T CB 0.000 68.875 68.868 0.012 0.000 0.612 364 T HN 0.000 nan 8.240 nan 0.000 0.658