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 3oag_1_D DATA FIRST_RESID 171 DATA SEQUENCE SLGGQIVLGG SDPQHYEGNF HYINLIKTGV WQIQMKGVSV GSSTLLcEDG DATA SEQUENCE cLALVDTGAS YISGSTSSIE KLMEALGAKK RLFDYVVKcN EGPTLPDISF DATA SEQUENCE HLGGKEYTLT SADYVFQESY SSKKLcTLAI HAMDIPPPTG PTWALGATFI DATA SEQUENCE RKFYTEFDRR NNRIGFALAR H 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.623 174.600 0.039 0.000 1.055 171 S CA 0.000 58.224 58.200 0.040 0.000 1.107 171 S CB 0.000 63.222 63.200 0.038 0.000 0.593 172 L N 3.688 124.941 121.223 0.050 0.000 2.290 172 L HA 0.687 5.030 4.340 0.006 0.000 0.284 172 L C 1.450 178.331 176.870 0.018 0.000 1.078 172 L CA 0.886 55.747 54.840 0.036 0.000 0.815 172 L CB 0.846 42.934 42.059 0.048 0.000 1.162 172 L HN 0.929 nan 8.230 nan 0.000 0.435 173 G N 2.968 111.773 108.800 0.008 0.000 2.421 173 G HA2 0.391 4.355 3.960 0.006 0.000 0.217 173 G HA3 0.391 4.355 3.960 0.006 0.000 0.217 173 G C 0.501 175.397 174.900 -0.007 0.000 1.143 173 G CA 0.678 45.780 45.100 0.003 0.000 0.784 173 G HN 1.076 nan 8.290 nan 0.000 0.541 174 G N -1.978 106.805 108.800 -0.029 0.000 2.325 174 G HA2 0.478 4.442 3.960 0.006 0.000 0.297 174 G HA3 0.478 4.442 3.960 0.006 0.000 0.297 174 G C -2.046 172.816 174.900 -0.063 0.000 1.448 174 G CA -0.400 44.670 45.100 -0.050 0.000 0.838 174 G HN 0.371 nan 8.290 nan 0.000 0.579 175 Q N -0.536 119.222 119.800 -0.070 0.000 2.352 175 Q HA 0.559 4.902 4.340 0.006 0.000 0.270 175 Q C -1.873 174.118 176.000 -0.013 0.000 1.006 175 Q CA -0.859 54.926 55.803 -0.029 0.000 0.880 175 Q CB 2.556 31.278 28.738 -0.026 0.000 1.392 175 Q HN 1.082 nan 8.270 nan 0.000 0.401 176 I N 2.173 122.746 120.570 0.006 0.000 2.404 176 I HA 0.603 4.777 4.170 0.006 0.000 0.293 176 I C -1.579 174.569 176.117 0.051 0.000 0.992 176 I CA -0.589 60.717 61.300 0.008 0.000 1.149 176 I CB 1.770 39.757 38.000 -0.022 0.000 1.315 176 I HN 0.349 nan 8.210 nan 0.000 0.446 177 V N 7.854 127.816 119.914 0.079 0.000 2.398 177 V HA 0.400 4.523 4.120 0.006 0.000 0.286 177 V C -0.040 176.097 176.094 0.071 0.000 1.026 177 V CA -0.575 61.787 62.300 0.103 0.000 0.868 177 V CB 1.312 33.241 31.823 0.176 0.000 0.982 177 V HN 0.590 nan 8.190 nan 0.000 0.443 178 L N 4.468 125.724 121.223 0.056 0.000 2.275 178 L HA 0.744 5.088 4.340 0.006 0.000 0.288 178 L C 1.193 178.093 176.870 0.050 0.000 1.046 178 L CA 0.130 54.996 54.840 0.043 0.000 0.805 178 L CB 1.020 43.097 42.059 0.031 0.000 1.193 178 L HN 0.899 nan 8.230 nan 0.000 0.426 179 G N 1.734 110.563 108.800 0.048 0.000 2.159 179 G HA2 0.035 3.998 3.960 0.006 0.000 0.227 179 G HA3 0.035 3.998 3.960 0.006 0.000 0.227 179 G C 0.230 175.162 174.900 0.053 0.000 0.986 179 G CA -0.097 45.030 45.100 0.046 0.000 0.651 179 G HN 1.277 nan 8.290 nan 0.000 0.523 180 G N -1.484 107.357 108.800 0.068 0.000 2.392 180 G HA2 0.801 4.765 3.960 0.006 0.000 0.260 180 G HA3 0.801 4.765 3.960 0.006 0.000 0.260 180 G C -0.489 174.497 174.900 0.143 0.000 1.226 180 G CA 0.939 46.092 45.100 0.089 0.000 0.913 180 G HN 2.037 nan 8.290 nan 0.000 0.483 181 S N -0.878 114.954 115.700 0.220 0.000 2.588 181 S HA 0.656 5.129 4.470 0.006 0.000 0.275 181 S C -2.108 172.723 174.600 0.385 0.000 1.130 181 S CA -0.509 57.928 58.200 0.395 0.000 0.855 181 S CB 2.595 66.073 63.200 0.462 0.000 1.116 181 S HN 0.696 nan 8.310 nan 0.000 0.472 182 D N 1.404 122.072 120.400 0.446 0.000 2.443 182 D HA 0.485 5.129 4.640 0.006 0.000 0.221 182 D C -1.789 174.491 176.300 -0.033 0.000 1.097 182 D CA -2.300 51.840 54.000 0.232 0.000 0.865 182 D CB 1.536 42.534 40.800 0.329 0.000 1.034 182 D HN 0.181 nan 8.370 nan 0.000 0.511 183 P HA -0.177 nan 4.420 nan 0.000 0.218 183 P C 1.148 178.052 177.300 -0.661 0.000 1.146 183 P CA 1.100 63.788 63.100 -0.687 0.000 0.813 183 P CB 0.030 31.515 31.700 -0.358 0.000 0.778 184 Q N -1.104 118.429 119.800 -0.446 0.000 2.500 184 Q HA -0.165 4.179 4.340 0.006 0.000 0.213 184 Q C 0.720 176.404 176.000 -0.527 0.000 0.974 184 Q CA 1.461 56.982 55.803 -0.470 0.000 0.918 184 Q CB -0.733 27.733 28.738 -0.454 0.000 0.980 184 Q HN 0.417 nan 8.270 nan 0.000 0.505 185 H N -1.089 117.842 119.070 -0.233 0.000 2.893 185 H HA 0.207 4.766 4.556 0.006 0.000 0.270 185 H C -0.742 174.487 175.328 -0.165 0.000 1.095 185 H CA -0.326 55.657 56.048 -0.107 0.000 1.186 185 H CB 0.574 30.424 29.762 0.148 0.000 1.562 185 H HN 0.418 nan 8.280 nan 0.000 0.536 186 Y N -0.465 119.629 120.300 -0.343 0.000 2.634 186 Y HA 0.566 5.119 4.550 0.006 0.000 0.340 186 Y C -0.943 174.788 175.900 -0.281 0.000 1.058 186 Y CA -1.549 56.333 58.100 -0.363 0.000 1.081 186 Y CB 1.324 39.403 38.460 -0.634 0.000 1.295 186 Y HN 0.022 nan 8.280 nan 0.000 0.487 187 E N 0.659 120.831 120.200 -0.046 0.000 2.392 187 E HA 0.653 5.007 4.350 0.006 0.000 0.269 187 E C 0.102 176.709 176.600 0.012 0.000 0.924 187 E CA -0.932 55.416 56.400 -0.087 0.000 0.784 187 E CB 2.146 31.794 29.700 -0.087 0.000 1.292 187 E HN 1.378 nan 8.360 nan 0.000 0.447 188 G N 1.692 110.481 108.800 -0.019 0.000 2.528 188 G HA2 -0.249 3.715 3.960 0.006 0.000 0.262 188 G HA3 -0.249 3.715 3.960 0.006 0.000 0.262 188 G C -0.707 174.182 174.900 -0.019 0.000 1.200 188 G CA 0.061 45.159 45.100 -0.004 0.000 0.951 188 G HN 0.732 nan 8.290 nan 0.000 0.566 189 N N -0.571 118.057 118.700 -0.120 0.000 2.312 189 N HA 0.624 5.367 4.740 0.006 0.000 0.296 189 N C -1.030 174.168 175.510 -0.521 0.000 1.193 189 N CA -0.610 52.304 53.050 -0.227 0.000 0.773 189 N CB 1.378 39.771 38.487 -0.156 0.000 1.435 189 N HN 0.283 nan 8.380 nan 0.000 0.484 190 F N 0.807 120.518 119.950 -0.399 0.000 2.443 190 F HA 0.196 4.726 4.527 0.006 0.000 0.353 190 F C 0.732 176.097 175.800 -0.725 0.000 1.101 190 F CA 0.247 57.897 58.000 -0.584 0.000 1.226 190 F CB 0.376 38.929 39.000 -0.745 0.000 1.140 190 F HN 0.283 nan 8.300 nan 0.000 0.557 191 H N 1.662 120.701 119.070 -0.053 0.000 2.495 191 H HA 0.455 5.015 4.556 0.006 0.000 0.348 191 H C -1.282 173.980 175.328 -0.109 0.000 1.113 191 H CA -0.740 55.323 56.048 0.025 0.000 1.195 191 H CB 1.153 30.992 29.762 0.129 0.000 1.521 191 H HN 0.460 nan 8.280 nan 0.000 0.509 192 Y N 1.380 121.805 120.300 0.208 0.000 2.487 192 Y HA 0.524 5.078 4.550 0.007 0.000 0.337 192 Y C -0.500 175.449 175.900 0.082 0.000 1.076 192 Y CA -0.976 57.165 58.100 0.068 0.000 1.115 192 Y CB 1.326 39.791 38.460 0.008 0.000 1.235 192 Y HN 0.403 nan 8.280 nan 0.000 0.468 193 I N 1.608 122.287 120.570 0.181 0.000 2.499 193 I HA 0.268 4.441 4.170 0.006 0.000 0.288 193 I C -0.827 175.352 176.117 0.104 0.000 1.048 193 I CA -0.630 60.748 61.300 0.131 0.000 1.062 193 I CB 1.653 39.725 38.000 0.119 0.000 1.238 193 I HN 0.558 nan 8.210 nan 0.000 0.426 194 N N 5.448 124.199 118.700 0.084 0.000 2.508 194 N HA 0.404 5.148 4.740 0.006 0.000 0.264 194 N C -0.705 174.840 175.510 0.059 0.000 1.216 194 N CA -0.688 52.400 53.050 0.063 0.000 0.943 194 N CB 0.745 39.254 38.487 0.037 0.000 1.113 194 N HN 0.388 nan 8.380 nan 0.000 0.447 195 L N 2.232 123.488 121.223 0.055 0.000 2.461 195 L HA 0.029 4.373 4.340 0.006 0.000 0.272 195 L C 1.619 178.498 176.870 0.014 0.000 1.197 195 L CA -0.099 54.765 54.840 0.040 0.000 0.836 195 L CB 0.428 42.484 42.059 -0.004 0.000 1.105 195 L HN 0.636 nan 8.230 nan 0.000 0.477 196 I N 1.365 121.944 120.570 0.016 0.000 2.127 196 I HA -0.230 3.943 4.170 0.006 0.000 0.241 196 I C 0.722 176.832 176.117 -0.010 0.000 1.075 196 I CA 1.688 62.992 61.300 0.007 0.000 1.334 196 I CB -0.073 37.936 38.000 0.015 0.000 1.040 196 I HN 0.670 nan 8.210 nan 0.000 0.405 197 K N -1.153 119.230 120.400 -0.027 0.000 2.546 197 K HA 0.374 4.698 4.320 0.006 0.000 0.264 197 K C -0.415 176.132 176.600 -0.088 0.000 0.937 197 K CA -0.713 55.545 56.287 -0.047 0.000 0.833 197 K CB 1.337 33.813 32.500 -0.040 0.000 1.378 197 K HN -0.252 nan 8.250 nan 0.000 0.432 198 T N 0.182 114.672 114.554 -0.107 0.000 2.788 198 T HA 0.308 4.662 4.350 0.006 0.000 0.333 198 T C 1.220 175.814 174.700 -0.177 0.000 1.090 198 T CA 2.067 64.065 62.100 -0.170 0.000 1.094 198 T CB -0.170 68.611 68.868 -0.144 0.000 0.999 198 T HN 1.149 nan 8.240 nan 0.000 0.549 199 G N 0.818 109.467 108.800 -0.251 0.000 2.259 199 G HA2 -0.127 3.837 3.960 0.006 0.000 0.217 199 G HA3 -0.127 3.837 3.960 0.006 0.000 0.217 199 G C 0.113 174.874 174.900 -0.230 0.000 1.001 199 G CA 0.122 45.098 45.100 -0.207 0.000 0.627 199 G HN 1.392 nan 8.290 nan 0.000 0.501 200 V N 0.199 119.955 119.914 -0.265 0.000 2.851 200 V HA 0.672 4.796 4.120 0.006 0.000 0.307 200 V C -1.039 174.945 176.094 -0.184 0.000 1.129 200 V CA -1.081 61.107 62.300 -0.187 0.000 0.932 200 V CB 1.312 33.101 31.823 -0.058 0.000 1.024 200 V HN 0.410 nan 8.190 nan 0.000 0.426 201 W N 5.404 126.727 121.300 0.039 0.000 1.371 201 W HA 0.460 5.124 4.660 0.006 0.000 0.482 201 W C 0.493 177.065 176.519 0.089 0.000 0.640 201 W CA 0.024 57.424 57.345 0.093 0.000 2.164 201 W CB 0.129 29.674 29.460 0.141 0.000 1.613 201 W HN 0.598 nan 8.180 nan 0.000 0.212 202 Q N 2.910 122.843 119.800 0.221 0.000 2.323 202 Q HA 0.562 4.906 4.340 0.006 0.000 0.271 202 Q C -0.605 175.461 176.000 0.110 0.000 1.048 202 Q CA -0.762 55.130 55.803 0.149 0.000 0.792 202 Q CB 1.796 30.591 28.738 0.096 0.000 1.280 202 Q HN 0.438 nan 8.270 nan 0.000 0.441 203 I N -0.619 120.009 120.570 0.096 0.000 3.002 203 I HA 0.573 4.747 4.170 0.006 0.000 0.310 203 I C -0.744 175.400 176.117 0.046 0.000 1.087 203 I CA -1.296 60.047 61.300 0.071 0.000 1.017 203 I CB 2.064 40.111 38.000 0.078 0.000 1.226 203 I HN 0.526 nan 8.210 nan 0.000 0.443 204 Q N 2.795 122.613 119.800 0.031 0.000 2.332 204 Q HA 0.398 4.741 4.340 0.006 0.000 0.263 204 Q C -0.833 175.161 176.000 -0.009 0.000 0.979 204 Q CA 0.204 56.015 55.803 0.014 0.000 0.885 204 Q CB 1.102 29.841 28.738 0.003 0.000 1.218 204 Q HN 0.726 nan 8.270 nan 0.000 0.405 205 M N 3.441 123.030 119.600 -0.018 0.000 2.364 205 M HA 0.356 4.840 4.480 0.006 0.000 0.334 205 M C -0.682 175.587 176.300 -0.051 0.000 1.107 205 M CA -0.101 55.168 55.300 -0.052 0.000 0.988 205 M CB 1.197 33.737 32.600 -0.101 0.000 1.673 205 M HN 0.597 nan 8.290 nan 0.000 0.441 206 K N 2.434 122.792 120.400 -0.071 0.000 2.387 206 K HA 0.497 4.821 4.320 0.006 0.000 0.203 206 K C -0.285 176.354 176.600 0.065 0.000 1.030 206 K CA -0.077 56.183 56.287 -0.046 0.000 1.099 206 K CB 1.120 33.482 32.500 -0.229 0.000 0.863 206 K HN 0.876 nan 8.250 nan 0.000 0.529 207 G N 0.392 109.211 108.800 0.032 0.000 2.282 207 G HA2 0.086 4.050 3.960 0.006 0.000 0.274 207 G HA3 0.086 4.050 3.960 0.006 0.000 0.274 207 G C -1.637 173.202 174.900 -0.102 0.000 1.718 207 G CA -1.010 44.088 45.100 -0.004 0.000 0.927 207 G HN -0.098 nan 8.290 nan 0.000 0.733 208 V N 1.588 121.380 119.914 -0.202 0.000 2.347 208 V HA 0.665 4.788 4.120 0.006 0.000 0.280 208 V C 0.383 176.317 176.094 -0.266 0.000 1.021 208 V CA -0.596 61.478 62.300 -0.377 0.000 0.847 208 V CB 1.473 32.972 31.823 -0.539 0.000 0.990 208 V HN 0.824 nan 8.190 nan 0.000 0.444 209 S N 3.920 119.452 115.700 -0.281 0.000 2.462 209 S HA 0.632 5.106 4.470 0.006 0.000 0.294 209 S C -0.256 174.224 174.600 -0.199 0.000 1.144 209 S CA -0.562 57.524 58.200 -0.191 0.000 1.088 209 S CB 1.848 64.956 63.200 -0.154 0.000 1.009 209 S HN 0.437 nan 8.310 nan 0.000 0.484 210 V N 3.375 123.208 119.914 -0.135 0.000 2.427 210 V HA 0.700 4.823 4.120 0.006 0.000 0.286 210 V C 1.100 177.156 176.094 -0.063 0.000 1.034 210 V CA 0.596 62.836 62.300 -0.100 0.000 0.893 210 V CB 0.447 32.224 31.823 -0.077 0.000 0.982 210 V HN 1.232 nan 8.190 nan 0.000 0.452 211 G N 5.164 113.940 108.800 -0.041 0.000 2.583 211 G HA2 -0.282 3.682 3.960 0.006 0.000 0.292 211 G HA3 -0.282 3.682 3.960 0.006 0.000 0.292 211 G C 0.593 175.468 174.900 -0.042 0.000 1.203 211 G CA 0.414 45.498 45.100 -0.027 0.000 0.987 211 G HN 1.585 nan 8.290 nan 0.000 0.554 212 S N -0.311 115.365 115.700 -0.040 0.000 2.562 212 S HA 0.608 5.082 4.470 0.006 0.000 0.246 212 S C 0.132 174.700 174.600 -0.053 0.000 1.056 212 S CA 0.849 59.020 58.200 -0.049 0.000 1.042 212 S CB 0.154 63.330 63.200 -0.039 0.000 0.822 212 S HN 2.027 nan 8.310 nan 0.000 0.465 213 S N 0.109 115.776 115.700 -0.055 0.000 2.672 213 S HA 0.459 4.933 4.470 0.006 0.000 0.291 213 S C -0.473 174.090 174.600 -0.062 0.000 1.145 213 S CA -0.597 57.572 58.200 -0.051 0.000 1.013 213 S CB 1.113 64.291 63.200 -0.036 0.000 1.017 213 S HN 0.116 nan 8.310 nan 0.000 0.487 214 T N 4.256 118.773 114.554 -0.061 0.000 2.775 214 T HA 0.110 4.463 4.350 0.006 0.000 0.281 214 T C 1.108 175.781 174.700 -0.045 0.000 0.908 214 T CA -0.210 61.851 62.100 -0.065 0.000 1.123 214 T CB 0.071 68.906 68.868 -0.054 0.000 0.879 214 T HN 0.635 nan 8.240 nan 0.000 0.547 215 L N 4.944 126.135 121.223 -0.053 0.000 2.162 215 L HA 0.409 4.753 4.340 0.006 0.000 0.205 215 L C 0.213 177.080 176.870 -0.006 0.000 1.086 215 L CA 1.486 56.308 54.840 -0.029 0.000 0.778 215 L CB 0.080 42.118 42.059 -0.036 0.000 0.928 215 L HN 0.493 nan 8.230 nan 0.000 0.446 216 L N -2.486 118.731 121.223 -0.011 0.000 2.283 216 L HA 0.272 4.616 4.340 0.006 0.000 0.259 216 L C 0.571 177.458 176.870 0.029 0.000 1.027 216 L CA -0.954 53.912 54.840 0.043 0.000 0.828 216 L CB 1.813 43.943 42.059 0.117 0.000 1.380 216 L HN -0.023 nan 8.230 nan 0.000 0.425 217 c N 1.138 119.792 118.600 0.090 0.000 4.365 217 c HA -0.135 4.439 4.570 0.006 0.000 0.299 217 c C 1.815 175.930 174.090 0.042 0.000 1.409 217 c CA 0.781 57.157 56.329 0.078 0.000 2.007 217 c CB -1.664 40.856 42.510 0.017 0.000 1.264 217 c HN 1.000 nan 8.230 nan 0.000 0.777 218 E N 0.698 120.922 120.200 0.041 0.000 2.347 218 E HA -0.025 4.329 4.350 0.006 0.000 0.196 218 E C 1.352 177.973 176.600 0.035 0.000 1.008 218 E CA 1.824 58.243 56.400 0.032 0.000 0.852 218 E CB -0.020 29.695 29.700 0.024 0.000 0.783 218 E HN 0.771 nan 8.360 nan 0.000 0.505 219 D N -0.296 120.128 120.400 0.041 0.000 2.395 219 D HA 0.233 4.876 4.640 0.006 0.000 0.213 219 D C -0.047 176.276 176.300 0.038 0.000 1.110 219 D CA 0.735 54.757 54.000 0.037 0.000 0.835 219 D CB 0.577 41.398 40.800 0.036 0.000 0.965 219 D HN 0.211 nan 8.370 nan 0.000 0.505 220 G N 1.175 110.000 108.800 0.042 0.000 3.039 220 G HA2 -0.102 3.862 3.960 0.006 0.000 0.686 220 G HA3 -0.102 3.862 3.960 0.006 0.000 0.686 220 G C 0.074 175.014 174.900 0.068 0.000 1.066 220 G CA -0.594 44.529 45.100 0.038 0.000 0.774 220 G HN 0.373 nan 8.290 nan 0.000 0.591 221 c N 1.493 120.141 118.600 0.079 0.000 3.235 221 c HA 0.940 5.513 4.570 0.006 0.000 0.351 221 c C 0.351 174.514 174.090 0.123 0.000 1.520 221 c CA -1.507 54.909 56.329 0.145 0.000 1.474 221 c CB 1.017 43.702 42.510 0.291 0.000 2.019 221 c HN 1.009 nan 8.230 nan 0.000 0.446 222 L N 1.496 122.826 121.223 0.179 0.000 2.334 222 L HA 0.713 5.057 4.340 0.006 0.000 0.275 222 L C 0.211 177.187 176.870 0.177 0.000 1.036 222 L CA -0.455 54.468 54.840 0.138 0.000 0.807 222 L CB 1.456 43.585 42.059 0.116 0.000 1.231 222 L HN 1.004 nan 8.230 nan 0.000 0.438 223 A N 3.125 126.004 122.820 0.099 0.000 2.375 223 A HA 0.563 4.887 4.320 0.006 0.000 0.291 223 A C -1.007 176.623 177.584 0.075 0.000 1.160 223 A CA -0.453 51.626 52.037 0.070 0.000 0.747 223 A CB 1.120 20.073 19.000 -0.077 0.000 1.170 223 A HN 0.557 nan 8.150 nan 0.000 0.458 224 L N 3.441 124.727 121.223 0.104 0.000 2.367 224 L HA 0.480 4.824 4.340 0.006 0.000 0.275 224 L C -0.361 176.577 176.870 0.114 0.000 1.129 224 L CA 0.281 55.196 54.840 0.124 0.000 0.839 224 L CB 1.328 43.458 42.059 0.119 0.000 1.133 224 L HN 0.416 nan 8.230 nan 0.000 0.453 225 V N 4.750 124.780 119.914 0.193 0.000 2.288 225 V HA 0.290 4.414 4.120 0.006 0.000 0.266 225 V C -0.475 175.763 176.094 0.239 0.000 1.048 225 V CA -0.517 61.913 62.300 0.217 0.000 0.842 225 V CB 0.700 32.688 31.823 0.274 0.000 1.064 225 V HN 0.684 nan 8.190 nan 0.000 0.472 226 D N 3.484 123.974 120.400 0.149 0.000 2.461 226 D HA 0.191 4.835 4.640 0.006 0.000 0.240 226 D C 1.375 177.710 176.300 0.057 0.000 1.094 226 D CA -0.161 53.892 54.000 0.087 0.000 0.868 226 D CB 1.914 42.758 40.800 0.074 0.000 1.062 226 D HN 0.584 nan 8.370 nan 0.000 0.530 227 T N -0.227 114.330 114.554 0.006 0.000 3.072 227 T HA 0.033 4.387 4.350 0.006 0.000 0.266 227 T C 1.653 176.335 174.700 -0.030 0.000 1.127 227 T CA 0.662 62.757 62.100 -0.007 0.000 1.107 227 T CB 0.150 68.970 68.868 -0.082 0.000 0.910 227 T HN 0.291 nan 8.240 nan 0.000 0.513 228 G N 0.745 109.525 108.800 -0.033 0.000 2.744 228 G HA2 0.495 4.459 3.960 0.006 0.000 0.211 228 G HA3 0.495 4.459 3.960 0.006 0.000 0.211 228 G C 0.604 175.480 174.900 -0.040 0.000 1.146 228 G CA 0.053 45.131 45.100 -0.038 0.000 0.787 228 G HN 0.806 nan 8.290 nan 0.000 0.534 229 A N 0.203 123.009 122.820 -0.024 0.000 2.371 229 A HA 0.602 4.926 4.320 0.006 0.000 0.257 229 A C 1.437 178.954 177.584 -0.112 0.000 1.089 229 A CA 0.144 52.158 52.037 -0.038 0.000 0.794 229 A CB 0.882 19.895 19.000 0.021 0.000 1.029 229 A HN 0.110 nan 8.150 nan 0.000 0.488 230 S N 0.058 115.598 115.700 -0.268 0.000 2.425 230 S HA 0.113 4.586 4.470 0.006 0.000 0.225 230 S C -0.047 174.195 174.600 -0.597 0.000 1.024 230 S CA 1.094 58.949 58.200 -0.576 0.000 0.951 230 S CB -0.284 62.268 63.200 -1.080 0.000 0.796 230 S HN 0.672 nan 8.310 nan 0.000 0.498 231 Y N -0.285 120.065 120.300 0.083 0.000 2.686 231 Y HA 0.567 5.121 4.550 0.007 0.000 0.330 231 Y C 0.023 176.009 175.900 0.143 0.000 1.082 231 Y CA -1.604 56.582 58.100 0.144 0.000 1.158 231 Y CB 0.377 38.950 38.460 0.188 0.000 1.333 231 Y HN -0.116 nan 8.280 nan 0.000 0.519 232 I N 1.865 122.653 120.570 0.363 0.000 2.441 232 I HA 0.299 4.473 4.170 0.006 0.000 0.287 232 I C -0.084 176.226 176.117 0.321 0.000 1.049 232 I CA 0.083 61.547 61.300 0.274 0.000 1.381 232 I CB 0.646 38.801 38.000 0.259 0.000 1.409 232 I HN 0.629 nan 8.210 nan 0.000 0.523 233 S N 4.473 120.334 115.700 0.269 0.000 2.570 233 S HA 0.932 5.405 4.470 0.006 0.000 0.286 233 S C -0.535 174.069 174.600 0.006 0.000 1.099 233 S CA -0.620 57.680 58.200 0.168 0.000 0.913 233 S CB 2.256 65.542 63.200 0.143 0.000 1.085 233 S HN 0.799 nan 8.310 nan 0.000 0.480 234 G N 0.633 109.219 108.800 -0.357 0.000 2.725 234 G HA2 0.618 4.582 3.960 0.006 0.000 0.288 234 G HA3 0.618 4.582 3.960 0.006 0.000 0.288 234 G C -0.404 174.136 174.900 -0.600 0.000 1.399 234 G CA -0.389 44.087 45.100 -1.039 0.000 0.859 234 G HN 1.511 nan 8.290 nan 0.000 0.479 235 S N -0.708 114.629 115.700 -0.606 0.000 2.558 235 S HA 0.100 4.573 4.470 0.006 0.000 0.287 235 S C 1.528 175.995 174.600 -0.222 0.000 1.321 235 S CA 0.879 58.899 58.200 -0.300 0.000 1.048 235 S CB 0.790 63.854 63.200 -0.227 0.000 0.844 235 S HN 0.656 nan 8.310 nan 0.000 0.512 236 T N 3.348 117.836 114.554 -0.109 0.000 2.699 236 T HA -0.168 4.186 4.350 0.006 0.000 0.268 236 T C 2.112 176.783 174.700 -0.048 0.000 1.036 236 T CA 1.947 64.019 62.100 -0.047 0.000 1.147 236 T CB -0.902 67.961 68.868 -0.009 0.000 0.862 236 T HN 0.771 nan 8.240 nan 0.000 0.446 237 S N 1.768 117.434 115.700 -0.058 0.000 2.359 237 S HA -0.161 4.313 4.470 0.006 0.000 0.223 237 S C 2.469 177.041 174.600 -0.046 0.000 1.039 237 S CA 1.548 59.725 58.200 -0.039 0.000 1.042 237 S CB -0.626 62.556 63.200 -0.031 0.000 0.915 237 S HN 0.464 nan 8.310 nan 0.000 0.439 238 S N 1.092 116.733 115.700 -0.099 0.000 2.371 238 S HA 0.083 4.557 4.470 0.006 0.000 0.224 238 S C 1.817 176.372 174.600 -0.075 0.000 1.029 238 S CA 0.690 58.851 58.200 -0.065 0.000 0.978 238 S CB -0.315 62.790 63.200 -0.158 0.000 0.833 238 S HN 0.308 nan 8.310 nan 0.000 0.466 239 I N 1.989 122.454 120.570 -0.174 0.000 2.394 239 I HA -0.088 4.086 4.170 0.006 0.000 0.251 239 I C 2.219 178.211 176.117 -0.209 0.000 1.136 239 I CA 1.166 62.354 61.300 -0.188 0.000 1.425 239 I CB -1.382 36.504 38.000 -0.190 0.000 1.079 239 I HN 0.361 nan 8.210 nan 0.000 0.425 240 E N 0.851 120.998 120.200 -0.089 0.000 2.028 240 E HA -0.236 4.117 4.350 0.006 0.000 0.191 240 E C 2.148 178.723 176.600 -0.042 0.000 0.988 240 E CA 1.160 57.541 56.400 -0.031 0.000 0.799 240 E CB -0.009 29.711 29.700 0.033 0.000 0.755 240 E HN 0.249 nan 8.360 nan 0.000 0.447 241 K N 0.688 121.074 120.400 -0.023 0.000 2.044 241 K HA -0.200 4.124 4.320 0.006 0.000 0.210 241 K C 2.066 178.652 176.600 -0.023 0.000 1.049 241 K CA 0.986 57.269 56.287 -0.007 0.000 0.927 241 K CB -0.294 32.217 32.500 0.019 0.000 0.713 241 K HN 0.013 nan 8.250 nan 0.000 0.443 242 L N 0.085 121.288 121.223 -0.034 0.000 2.017 242 L HA -0.161 4.183 4.340 0.006 0.000 0.208 242 L C 1.911 178.715 176.870 -0.110 0.000 1.073 242 L CA 1.734 56.543 54.840 -0.053 0.000 0.745 242 L CB -0.268 41.785 42.059 -0.011 0.000 0.894 242 L HN 0.236 nan 8.230 nan 0.000 0.432 243 M N -0.998 118.486 119.600 -0.194 0.000 2.236 243 M HA -0.098 4.386 4.480 0.006 0.000 0.266 243 M C 2.094 178.354 176.300 -0.066 0.000 1.070 243 M CA 1.102 56.275 55.300 -0.211 0.000 1.137 243 M CB -1.211 31.071 32.600 -0.531 0.000 1.378 243 M HN 0.353 nan 8.290 nan 0.000 0.426 244 E N 0.201 120.378 120.200 -0.038 0.000 2.510 244 E HA -0.065 4.289 4.350 0.006 0.000 0.202 244 E C 1.020 177.619 176.600 -0.001 0.000 1.072 244 E CA 0.792 57.194 56.400 0.003 0.000 0.883 244 E CB 0.263 29.968 29.700 0.009 0.000 0.818 244 E HN 0.420 nan 8.360 nan 0.000 0.548 245 A N -0.441 122.369 122.820 -0.016 0.000 2.469 245 A HA 0.225 4.548 4.320 0.006 0.000 0.245 245 A C 1.528 179.109 177.584 -0.005 0.000 1.221 245 A CA -0.323 51.707 52.037 -0.011 0.000 0.946 245 A CB 0.390 19.378 19.000 -0.020 0.000 1.049 245 A HN 0.166 nan 8.150 nan 0.000 0.529 246 L N -1.047 120.174 121.223 -0.003 0.000 2.616 246 L HA 0.274 4.617 4.340 0.006 0.000 0.229 246 L C 1.455 178.350 176.870 0.042 0.000 1.110 246 L CA 0.632 55.488 54.840 0.026 0.000 0.884 246 L CB 0.348 42.425 42.059 0.030 0.000 1.115 246 L HN 0.510 nan 8.230 nan 0.000 0.481 247 G N 1.205 110.026 108.800 0.034 0.000 2.272 247 G HA2 -0.191 3.773 3.960 0.006 0.000 0.280 247 G HA3 -0.191 3.773 3.960 0.006 0.000 0.280 247 G C 0.079 175.014 174.900 0.057 0.000 1.067 247 G CA 0.263 45.388 45.100 0.041 0.000 0.902 247 G HN 0.476 nan 8.290 nan 0.000 0.500 248 A N -0.762 122.101 122.820 0.071 0.000 2.350 248 A HA 0.907 5.231 4.320 0.006 0.000 0.324 248 A C -0.035 177.650 177.584 0.168 0.000 1.118 248 A CA -0.607 51.497 52.037 0.112 0.000 0.783 248 A CB 1.503 20.572 19.000 0.115 0.000 1.236 248 A HN 0.257 nan 8.150 nan 0.000 0.457 249 K N 0.796 121.291 120.400 0.158 0.000 2.166 249 K HA 0.507 4.831 4.320 0.006 0.000 0.245 249 K C -0.403 176.231 176.600 0.056 0.000 0.967 249 K CA -0.471 55.886 56.287 0.117 0.000 0.863 249 K CB 1.499 34.027 32.500 0.047 0.000 1.107 249 K HN 0.642 nan 8.250 nan 0.000 0.436 250 K N 1.750 122.096 120.400 -0.091 0.000 2.156 250 K HA 0.357 4.681 4.320 0.006 0.000 0.271 250 K C -0.322 176.101 176.600 -0.295 0.000 0.995 250 K CA -0.417 55.611 56.287 -0.433 0.000 0.890 250 K CB 0.851 33.076 32.500 -0.459 0.000 1.073 250 K HN 0.450 nan 8.250 nan 0.000 0.454 251 R N 1.853 122.148 120.500 -0.341 0.000 2.893 251 R HA 0.238 4.582 4.340 0.006 0.000 0.223 251 R C 1.086 177.227 176.300 -0.265 0.000 1.433 251 R CA -0.806 55.164 56.100 -0.216 0.000 1.063 251 R CB 0.017 30.244 30.300 -0.121 0.000 1.758 251 R HN 0.459 nan 8.270 nan 0.000 0.524 252 L N -0.104 120.967 121.223 -0.252 0.000 2.056 252 L HA -0.012 4.332 4.340 0.006 0.000 0.207 252 L C 1.209 177.784 176.870 -0.492 0.000 1.078 252 L CA 1.958 56.547 54.840 -0.419 0.000 0.749 252 L CB -0.130 41.589 42.059 -0.566 0.000 0.901 252 L HN 0.539 nan 8.230 nan 0.000 0.433 253 F N -0.920 118.990 119.950 -0.067 0.000 2.553 253 F HA 0.224 4.754 4.527 0.005 0.000 0.282 253 F C 0.685 176.468 175.800 -0.028 0.000 1.089 253 F CA -0.192 57.806 58.000 -0.004 0.000 1.411 253 F CB -0.221 38.811 39.000 0.053 0.000 1.125 253 F HN 0.232 nan 8.300 nan 0.000 0.610 254 D N -2.582 117.832 120.400 0.023 0.000 2.714 254 D HA 0.318 4.962 4.640 0.006 0.000 0.278 254 D C -1.477 174.637 176.300 -0.309 0.000 1.102 254 D CA -0.738 53.152 54.000 -0.183 0.000 1.108 254 D CB 0.663 41.380 40.800 -0.139 0.000 1.444 254 D HN -0.108 nan 8.370 nan 0.000 0.568 255 Y N -1.139 119.053 120.300 -0.180 0.000 2.487 255 Y HA 0.582 5.135 4.550 0.006 0.000 0.337 255 Y C 0.025 175.903 175.900 -0.037 0.000 1.076 255 Y CA -0.952 57.096 58.100 -0.086 0.000 1.115 255 Y CB 2.257 40.668 38.460 -0.081 0.000 1.235 255 Y HN 0.414 nan 8.280 nan 0.000 0.468 256 V N 0.243 120.237 119.914 0.134 0.000 3.078 256 V HA 0.934 5.057 4.120 0.006 0.000 0.311 256 V C -0.862 175.287 176.094 0.091 0.000 1.138 256 V CA -1.119 61.237 62.300 0.093 0.000 1.007 256 V CB 1.223 33.076 31.823 0.050 0.000 1.045 256 V HN 0.667 nan 8.190 nan 0.000 0.432 257 V N -0.544 119.413 119.914 0.070 0.000 3.074 257 V HA 0.693 4.817 4.120 0.006 0.000 0.314 257 V C -0.261 175.852 176.094 0.033 0.000 1.117 257 V CA -1.275 61.057 62.300 0.053 0.000 1.014 257 V CB 1.779 33.633 31.823 0.052 0.000 1.057 257 V HN 0.931 nan 8.190 nan 0.000 0.438 258 K N 0.997 121.414 120.400 0.027 0.000 2.416 258 K HA 0.228 4.552 4.320 0.006 0.000 0.283 258 K C 0.919 177.523 176.600 0.006 0.000 1.037 258 K CA 0.258 56.556 56.287 0.019 0.000 0.995 258 K CB 0.413 32.927 32.500 0.023 0.000 0.938 258 K HN 0.830 nan 8.250 nan 0.000 0.475 259 c N 2.640 121.234 118.600 -0.010 0.000 2.398 259 c HA -0.186 4.388 4.570 0.006 0.000 0.279 259 c C 2.329 176.393 174.090 -0.043 0.000 1.250 259 c CA 1.328 57.622 56.329 -0.058 0.000 1.786 259 c CB -1.133 41.330 42.510 -0.079 0.000 2.018 259 c HN 0.968 nan 8.230 nan 0.000 0.494 260 N N 1.944 120.661 118.700 0.028 0.000 2.244 260 N HA -0.175 4.569 4.740 0.006 0.000 0.183 260 N C 1.417 176.970 175.510 0.072 0.000 1.016 260 N CA 1.802 54.905 53.050 0.088 0.000 0.866 260 N CB -0.704 37.832 38.487 0.081 0.000 0.980 260 N HN 0.838 nan 8.380 nan 0.000 0.430 261 E N -0.129 120.094 120.200 0.038 0.000 2.479 261 E HA 0.125 4.479 4.350 0.006 0.000 0.193 261 E C 1.781 178.391 176.600 0.016 0.000 1.049 261 E CA 0.223 56.642 56.400 0.032 0.000 0.870 261 E CB -0.228 29.490 29.700 0.030 0.000 0.944 261 E HN 0.310 nan 8.360 nan 0.000 0.492 262 G N 2.923 111.719 108.800 -0.008 0.000 2.586 262 G HA2 -0.253 3.711 3.960 0.006 0.000 0.218 262 G HA3 -0.253 3.711 3.960 0.006 0.000 0.218 262 G C -0.565 174.303 174.900 -0.053 0.000 1.216 262 G CA 1.014 46.083 45.100 -0.052 0.000 0.786 262 G HN 0.331 nan 8.290 nan 0.000 0.583 263 P HA -0.068 nan 4.420 nan 0.000 0.221 263 P C 2.096 179.397 177.300 0.002 0.000 1.145 263 P CA 2.059 65.165 63.100 0.009 0.000 0.795 263 P CB -0.273 31.485 31.700 0.096 0.000 0.775 264 T N -4.197 110.365 114.554 0.013 0.000 3.067 264 T HA 0.054 4.407 4.350 0.006 0.000 0.261 264 T C 0.848 175.559 174.700 0.019 0.000 1.110 264 T CA 0.023 62.133 62.100 0.017 0.000 1.113 264 T CB -0.877 68.006 68.868 0.024 0.000 0.917 264 T HN -0.057 nan 8.240 nan 0.000 0.499 265 L N 2.946 124.178 121.223 0.015 0.000 2.506 265 L HA 0.233 4.576 4.340 0.006 0.000 0.281 265 L C -1.723 175.192 176.870 0.074 0.000 1.228 265 L CA -1.566 53.305 54.840 0.052 0.000 0.850 265 L CB 0.067 42.166 42.059 0.067 0.000 1.110 265 L HN 0.194 nan 8.230 nan 0.000 0.496 266 P HA 0.120 nan 4.420 nan 0.000 0.278 266 P C -1.087 176.308 177.300 0.157 0.000 1.238 266 P CA -0.662 62.493 63.100 0.091 0.000 0.794 266 P CB 0.641 32.373 31.700 0.053 0.000 0.955 267 D N 1.277 121.745 120.400 0.113 0.000 2.548 267 D HA 0.057 4.701 4.640 0.006 0.000 0.231 267 D C 0.340 176.681 176.300 0.068 0.000 1.142 267 D CA 0.863 54.942 54.000 0.132 0.000 0.866 267 D CB 0.179 41.020 40.800 0.069 0.000 1.190 267 D HN 0.259 nan 8.370 nan 0.000 0.469 268 I N 1.192 121.794 120.570 0.052 0.000 2.433 268 I HA 0.167 4.341 4.170 0.006 0.000 0.292 268 I C 0.013 176.033 176.117 -0.162 0.000 1.001 268 I CA -0.446 60.758 61.300 -0.160 0.000 1.119 268 I CB 1.569 39.368 38.000 -0.335 0.000 1.289 268 I HN 0.037 nan 8.210 nan 0.000 0.438 269 S N 5.554 121.075 115.700 -0.298 0.000 2.473 269 S HA 0.636 5.110 4.470 0.006 0.000 0.307 269 S C -0.811 173.557 174.600 -0.386 0.000 1.094 269 S CA -0.462 57.626 58.200 -0.186 0.000 1.070 269 S CB 0.914 64.050 63.200 -0.107 0.000 1.019 269 S HN 0.253 nan 8.310 nan 0.000 0.480 270 F N 1.971 121.962 119.950 0.068 0.000 2.444 270 F HA 0.322 4.853 4.527 0.006 0.000 0.342 270 F C 0.672 176.553 175.800 0.136 0.000 1.121 270 F CA -0.655 57.354 58.000 0.016 0.000 0.997 270 F CB 1.021 40.006 39.000 -0.025 0.000 1.130 270 F HN 0.611 nan 8.300 nan 0.000 0.454 271 H N 5.390 124.518 119.070 0.098 0.000 2.741 271 H HA 0.527 5.087 4.556 0.006 0.000 0.282 271 H C -1.277 174.115 175.328 0.106 0.000 1.122 271 H CA -0.521 55.572 56.048 0.075 0.000 1.293 271 H CB 0.422 30.183 29.762 -0.002 0.000 1.415 271 H HN 0.562 nan 8.280 nan 0.000 0.472 272 L N 5.362 126.739 121.223 0.257 0.000 2.343 272 L HA 0.323 4.667 4.340 0.006 0.000 0.278 272 L C 1.106 178.085 176.870 0.181 0.000 0.996 272 L CA -0.209 54.726 54.840 0.158 0.000 0.831 272 L CB 1.839 43.999 42.059 0.170 0.000 1.232 272 L HN 0.964 nan 8.230 nan 0.000 0.413 273 G N 2.909 111.726 108.800 0.028 0.000 2.629 273 G HA2 -0.322 3.642 3.960 0.006 0.000 0.313 273 G HA3 -0.322 3.642 3.960 0.006 0.000 0.313 273 G C 0.650 175.568 174.900 0.030 0.000 1.217 273 G CA 0.222 45.349 45.100 0.045 0.000 0.994 273 G HN 1.011 nan 8.290 nan 0.000 0.549 274 G N 0.324 109.178 108.800 0.090 0.000 3.949 274 G HA2 0.550 4.514 3.960 0.006 0.000 0.295 274 G HA3 0.550 4.514 3.960 0.006 0.000 0.295 274 G C 0.060 174.953 174.900 -0.011 0.000 1.286 274 G CA 1.100 46.234 45.100 0.057 0.000 1.171 274 G HN 0.791 nan 8.290 nan 0.000 0.586 275 K N 0.183 120.600 120.400 0.028 0.000 2.562 275 K HA 0.322 4.645 4.320 0.006 0.000 0.267 275 K C -1.169 175.338 176.600 -0.154 0.000 0.938 275 K CA -0.679 55.475 56.287 -0.222 0.000 0.840 275 K CB 1.758 33.931 32.500 -0.546 0.000 1.390 275 K HN -0.055 nan 8.250 nan 0.000 0.428 276 E N 2.798 122.828 120.200 -0.283 0.000 2.200 276 E HA 0.152 4.506 4.350 0.006 0.000 0.283 276 E C -1.098 175.271 176.600 -0.385 0.000 1.015 276 E CA -0.300 55.977 56.400 -0.205 0.000 0.819 276 E CB 0.788 30.378 29.700 -0.184 0.000 1.081 276 E HN 0.411 nan 8.360 nan 0.000 0.397 277 Y N 1.135 121.434 120.300 -0.002 0.000 2.434 277 Y HA 0.180 4.733 4.550 0.006 0.000 0.341 277 Y C 0.489 176.535 175.900 0.244 0.000 0.965 277 Y CA -0.365 57.690 58.100 -0.075 0.000 1.205 277 Y CB 1.287 39.587 38.460 -0.267 0.000 1.121 277 Y HN 0.123 nan 8.280 nan 0.000 0.507 278 T N 5.498 120.284 114.554 0.388 0.000 2.771 278 T HA 0.491 4.844 4.350 0.006 0.000 0.281 278 T C -0.316 174.587 174.700 0.338 0.000 0.982 278 T CA -0.679 61.599 62.100 0.298 0.000 0.978 278 T CB 0.452 69.410 68.868 0.150 0.000 0.930 278 T HN 0.332 nan 8.240 nan 0.000 0.447 279 L N 4.180 125.597 121.223 0.322 0.000 2.296 279 L HA 0.437 4.781 4.340 0.006 0.000 0.286 279 L C 1.296 178.343 176.870 0.294 0.000 1.023 279 L CA -0.874 54.139 54.840 0.290 0.000 0.812 279 L CB 1.388 43.687 42.059 0.400 0.000 1.223 279 L HN 0.741 nan 8.230 nan 0.000 0.421 280 T N -1.135 113.524 114.554 0.174 0.000 2.816 280 T HA 0.110 4.464 4.350 0.006 0.000 0.282 280 T C 1.374 176.055 174.700 -0.031 0.000 0.993 280 T CA -0.067 62.096 62.100 0.105 0.000 0.994 280 T CB 1.348 70.226 68.868 0.018 0.000 1.025 280 T HN 0.687 nan 8.240 nan 0.000 0.529 281 S N 1.075 116.626 115.700 -0.249 0.000 2.383 281 S HA -0.115 4.359 4.470 0.006 0.000 0.229 281 S C 2.394 176.624 174.600 -0.617 0.000 1.030 281 S CA 0.789 58.490 58.200 -0.831 0.000 1.002 281 S CB -1.261 61.659 63.200 -0.466 0.000 0.829 281 S HN 1.090 nan 8.310 nan 0.000 0.467 282 A N 1.919 124.566 122.820 -0.288 0.000 2.125 282 A HA -0.091 4.232 4.320 0.006 0.000 0.219 282 A C 1.780 179.254 177.584 -0.183 0.000 1.156 282 A CA 1.480 53.401 52.037 -0.194 0.000 0.671 282 A CB -0.491 18.450 19.000 -0.098 0.000 0.794 282 A HN 0.548 nan 8.150 nan 0.000 0.459 283 D N -1.993 118.313 120.400 -0.157 0.000 2.333 283 D HA 0.018 4.662 4.640 0.006 0.000 0.208 283 D C 1.127 177.418 176.300 -0.014 0.000 0.984 283 D CA 1.255 55.214 54.000 -0.068 0.000 0.873 283 D CB 0.019 40.827 40.800 0.013 0.000 0.935 283 D HN 0.852 nan 8.370 nan 0.000 0.521 284 Y N -1.390 118.855 120.300 -0.090 0.000 2.448 284 Y HA 0.359 4.913 4.550 0.006 0.000 0.257 284 Y C 0.211 175.994 175.900 -0.195 0.000 1.089 284 Y CA -0.519 57.513 58.100 -0.113 0.000 1.245 284 Y CB 0.149 38.616 38.460 0.012 0.000 1.282 284 Y HN -0.366 nan 8.280 nan 0.000 0.529 285 V N 2.497 122.168 119.914 -0.405 0.000 2.432 285 V HA 0.157 4.281 4.120 0.006 0.000 0.275 285 V C -0.633 175.316 176.094 -0.242 0.000 1.043 285 V CA -0.570 61.574 62.300 -0.260 0.000 0.925 285 V CB 0.360 32.027 31.823 -0.260 0.000 0.985 285 V HN 0.115 nan 8.190 nan 0.000 0.466 286 F N 3.268 123.221 119.950 0.005 0.000 2.541 286 F HA 0.254 4.784 4.527 0.005 0.000 0.347 286 F C 0.938 176.700 175.800 -0.064 0.000 1.242 286 F CA -0.159 57.839 58.000 -0.003 0.000 1.123 286 F CB 0.217 39.243 39.000 0.043 0.000 1.354 286 F HN 0.486 nan 8.300 nan 0.000 0.621 287 Q N 2.471 122.292 119.800 0.035 0.000 2.837 287 Q HA 0.092 4.435 4.340 0.006 0.000 0.235 287 Q C 0.870 176.805 176.000 -0.109 0.000 1.348 287 Q CA 0.353 56.078 55.803 -0.130 0.000 0.990 287 Q CB -0.074 28.520 28.738 -0.240 0.000 1.570 287 Q HN 0.607 nan 8.270 nan 0.000 0.575 288 E N -0.155 120.011 120.200 -0.057 0.000 2.442 288 E HA 0.118 4.472 4.350 0.006 0.000 0.195 288 E C -0.222 176.343 176.600 -0.058 0.000 1.030 288 E CA 0.212 56.593 56.400 -0.032 0.000 0.869 288 E CB 0.629 30.328 29.700 -0.002 0.000 0.857 288 E HN 0.360 nan 8.360 nan 0.000 0.505 289 S N -1.486 114.127 115.700 -0.145 0.000 2.794 289 S HA 0.425 4.899 4.470 0.006 0.000 0.299 289 S C -0.825 173.595 174.600 -0.301 0.000 1.179 289 S CA -0.687 57.450 58.200 -0.104 0.000 0.838 289 S CB 0.702 63.885 63.200 -0.029 0.000 1.206 289 S HN 0.105 nan 8.310 nan 0.000 0.523 290 Y N 0.244 120.552 120.300 0.015 0.000 2.728 290 Y HA 0.396 4.948 4.550 0.003 0.000 0.256 290 Y C 0.857 176.763 175.900 0.010 0.000 1.112 290 Y CA -0.256 57.850 58.100 0.010 0.000 1.240 290 Y CB 0.789 39.252 38.460 0.006 0.000 1.337 290 Y HN 0.543 nan 8.280 nan 0.000 0.559 291 S N 0.202 115.971 115.700 0.114 0.000 2.601 291 S HA 0.156 4.630 4.470 0.006 0.000 0.271 291 S C 1.425 176.055 174.600 0.051 0.000 1.305 291 S CA 0.311 58.556 58.200 0.075 0.000 1.022 291 S CB 0.923 64.156 63.200 0.054 0.000 0.940 291 S HN 0.379 nan 8.310 nan 0.000 0.525 292 S N 3.291 119.017 115.700 0.044 0.000 2.562 292 S HA 0.151 4.625 4.470 0.006 0.000 0.221 292 S C 1.255 175.870 174.600 0.025 0.000 0.975 292 S CA 0.139 58.359 58.200 0.034 0.000 0.918 292 S CB -0.170 63.050 63.200 0.032 0.000 0.772 292 S HN 0.752 nan 8.310 nan 0.000 0.531 293 K N 0.548 120.963 120.400 0.024 0.000 2.211 293 K HA 0.197 4.521 4.320 0.006 0.000 0.201 293 K C 0.339 176.949 176.600 0.017 0.000 1.052 293 K CA 0.414 56.712 56.287 0.019 0.000 0.973 293 K CB 0.143 32.654 32.500 0.019 0.000 0.766 293 K HN 0.187 nan 8.250 nan 0.000 0.466 294 K N 1.501 121.911 120.400 0.017 0.000 2.185 294 K HA 0.273 4.597 4.320 0.006 0.000 0.271 294 K C -0.145 176.462 176.600 0.010 0.000 1.013 294 K CA -0.168 56.126 56.287 0.012 0.000 0.943 294 K CB 1.051 33.557 32.500 0.010 0.000 0.998 294 K HN 0.018 nan 8.250 nan 0.000 0.468 295 L N 2.226 123.457 121.223 0.012 0.000 2.287 295 L HA 0.304 4.648 4.340 0.006 0.000 0.287 295 L C -0.431 176.453 176.870 0.024 0.000 1.022 295 L CA -0.861 53.990 54.840 0.018 0.000 0.814 295 L CB 1.524 43.596 42.059 0.020 0.000 1.217 295 L HN 0.490 nan 8.230 nan 0.000 0.420 296 c N 2.072 120.687 118.600 0.025 0.000 2.285 296 c HA 0.366 4.940 4.570 0.006 0.000 0.335 296 c C 0.908 175.052 174.090 0.091 0.000 1.267 296 c CA -0.453 55.902 56.329 0.043 0.000 1.762 296 c CB 0.768 43.278 42.510 -0.001 0.000 2.365 296 c HN 0.711 nan 8.230 nan 0.000 0.527 297 T N 5.449 120.093 114.554 0.150 0.000 2.907 297 T HA 0.339 4.693 4.350 0.006 0.000 0.298 297 T C 0.038 174.903 174.700 0.276 0.000 1.017 297 T CA -0.083 62.141 62.100 0.206 0.000 1.118 297 T CB 0.352 69.361 68.868 0.235 0.000 0.948 297 T HN 0.400 nan 8.240 nan 0.000 0.531 298 L N 1.709 123.050 121.223 0.196 0.000 2.357 298 L HA 0.534 4.878 4.340 0.006 0.000 0.273 298 L C 1.161 178.132 176.870 0.168 0.000 1.080 298 L CA -1.011 53.928 54.840 0.165 0.000 0.803 298 L CB 0.800 42.972 42.059 0.189 0.000 1.174 298 L HN 0.752 nan 8.230 nan 0.000 0.443 299 A N 4.152 127.023 122.820 0.085 0.000 2.412 299 A HA 0.411 4.735 4.320 0.006 0.000 0.253 299 A C 0.302 178.100 177.584 0.356 0.000 1.334 299 A CA 0.122 52.299 52.037 0.233 0.000 0.929 299 A CB -0.858 18.098 19.000 -0.074 0.000 0.983 299 A HN 0.551 nan 8.150 nan 0.000 0.508 300 I N 0.255 120.952 120.570 0.211 0.000 2.436 300 I HA 0.374 4.548 4.170 0.006 0.000 0.289 300 I C -0.335 175.819 176.117 0.062 0.000 1.010 300 I CA -0.451 60.969 61.300 0.201 0.000 1.098 300 I CB 1.493 39.559 38.000 0.110 0.000 1.266 300 I HN 0.294 nan 8.210 nan 0.000 0.434 301 H N 3.469 122.562 119.070 0.039 0.000 2.855 301 H HA 0.685 5.245 4.556 0.007 0.000 0.363 301 H C -0.625 174.746 175.328 0.071 0.000 1.185 301 H CA -1.040 55.038 56.048 0.050 0.000 1.174 301 H CB 2.399 32.133 29.762 -0.046 0.000 1.857 301 H HN 0.628 nan 8.280 nan 0.000 0.565 302 A N 1.768 124.717 122.820 0.215 0.000 2.301 302 A HA 0.564 4.888 4.320 0.006 0.000 0.312 302 A C -0.414 177.227 177.584 0.095 0.000 1.182 302 A CA -0.401 51.695 52.037 0.099 0.000 0.826 302 A CB 0.573 19.638 19.000 0.109 0.000 1.134 302 A HN 0.645 nan 8.150 nan 0.000 0.501 303 M N 2.429 122.041 119.600 0.019 0.000 2.284 303 M HA 0.265 4.749 4.480 0.006 0.000 0.281 303 M C -2.041 174.242 176.300 -0.029 0.000 1.083 303 M CA -0.484 54.831 55.300 0.025 0.000 0.965 303 M CB 1.974 34.608 32.600 0.057 0.000 1.717 303 M HN 0.664 nan 8.290 nan 0.000 0.479 304 D N 6.122 126.515 120.400 -0.013 0.000 2.412 304 D HA 0.395 5.039 4.640 0.006 0.000 0.224 304 D C -0.607 175.689 176.300 -0.007 0.000 1.093 304 D CA 0.008 53.992 54.000 -0.026 0.000 0.850 304 D CB 1.219 42.008 40.800 -0.018 0.000 1.046 304 D HN 0.535 nan 8.370 nan 0.000 0.507 305 I N 4.604 125.168 120.570 -0.010 0.000 2.325 305 I HA 0.148 4.322 4.170 0.006 0.000 0.291 305 I C -1.862 174.259 176.117 0.007 0.000 1.019 305 I CA -1.720 59.584 61.300 0.007 0.000 1.302 305 I CB 1.172 39.182 38.000 0.016 0.000 1.401 305 I HN 0.024 nan 8.210 nan 0.000 0.485 306 P HA 0.219 nan 4.420 nan 0.000 0.271 306 P C -2.590 174.716 177.300 0.011 0.000 1.218 306 P CA -1.397 61.708 63.100 0.009 0.000 0.780 306 P CB -0.177 31.529 31.700 0.009 0.000 0.901 307 P HA 0.040 nan 4.420 nan 0.000 0.269 307 P C -1.568 175.736 177.300 0.007 0.000 1.211 307 P CA -0.492 62.614 63.100 0.009 0.000 0.781 307 P CB -0.856 30.848 31.700 0.007 0.000 0.877 308 P HA -0.071 nan 4.420 nan 0.000 0.220 308 P C 1.165 178.472 177.300 0.011 0.000 1.152 308 P CA 1.288 64.391 63.100 0.006 0.000 0.812 308 P CB -0.288 31.412 31.700 0.000 0.000 0.792 309 T N -0.787 113.776 114.554 0.014 0.000 2.652 309 T HA -0.031 4.323 4.350 0.006 0.000 0.267 309 T C 1.282 176.001 174.700 0.032 0.000 1.039 309 T CA 1.621 63.736 62.100 0.024 0.000 1.153 309 T CB -0.974 67.912 68.868 0.029 0.000 0.863 309 T HN 0.218 nan 8.240 nan 0.000 0.428 310 G N 1.957 110.773 108.800 0.026 0.000 2.511 310 G HA2 0.525 4.489 3.960 0.006 0.000 0.316 310 G HA3 0.525 4.489 3.960 0.006 0.000 0.316 310 G C -2.737 172.175 174.900 0.020 0.000 1.210 310 G CA -1.499 43.616 45.100 0.026 0.000 0.969 310 G HN 0.094 nan 8.290 nan 0.000 0.492 311 P HA 0.246 nan 4.420 nan 0.000 0.268 311 P C -0.329 176.993 177.300 0.036 0.000 1.204 311 P CA 0.373 63.480 63.100 0.011 0.000 0.768 311 P CB 1.385 33.089 31.700 0.006 0.000 0.842 312 T N 1.908 116.478 114.554 0.026 0.000 2.886 312 T HA 0.394 4.748 4.350 0.006 0.000 0.330 312 T C -1.430 173.309 174.700 0.065 0.000 1.488 312 T CA -0.586 61.571 62.100 0.094 0.000 1.054 312 T CB 0.224 69.157 68.868 0.108 0.000 1.348 312 T HN 0.156 nan 8.240 nan 0.000 0.489 313 W N 1.903 123.218 121.300 0.025 0.000 2.093 313 W HA 0.647 5.310 4.660 0.006 0.000 0.352 313 W C 0.450 176.966 176.519 -0.004 0.000 1.294 313 W CA 0.047 57.403 57.345 0.018 0.000 1.290 313 W CB 0.546 30.013 29.460 0.013 0.000 1.149 313 W HN 0.858 nan 8.180 nan 0.000 0.606 314 A N 1.915 124.882 122.820 0.244 0.000 2.427 314 A HA 0.732 5.056 4.320 0.006 0.000 0.298 314 A C -1.668 175.956 177.584 0.066 0.000 1.036 314 A CA -0.837 51.276 52.037 0.126 0.000 0.701 314 A CB 0.747 19.810 19.000 0.105 0.000 1.250 314 A HN 0.591 nan 8.150 nan 0.000 0.412 315 L N 3.493 124.691 121.223 -0.041 0.000 2.283 315 L HA 0.574 4.918 4.340 0.006 0.000 0.281 315 L C 0.934 177.826 176.870 0.036 0.000 1.033 315 L CA -0.313 54.437 54.840 -0.151 0.000 0.848 315 L CB 1.120 42.812 42.059 -0.612 0.000 1.226 315 L HN 0.878 nan 8.230 nan 0.000 0.429 316 G N 1.060 109.917 108.800 0.094 0.000 2.782 316 G HA2 0.473 4.437 3.960 0.006 0.000 0.201 316 G HA3 0.473 4.437 3.960 0.006 0.000 0.201 316 G C 0.952 175.926 174.900 0.123 0.000 1.374 316 G CA 0.182 45.339 45.100 0.096 0.000 1.039 316 G HN 0.555 nan 8.290 nan 0.000 0.576 317 A N -1.204 121.651 122.820 0.058 0.000 2.024 317 A HA -0.012 4.312 4.320 0.006 0.000 0.220 317 A C 2.372 180.010 177.584 0.091 0.000 1.164 317 A CA 2.568 54.639 52.037 0.058 0.000 0.643 317 A CB -1.031 17.968 19.000 -0.001 0.000 0.806 317 A HN 0.510 nan 8.150 nan 0.000 0.451 318 T N -1.233 113.398 114.554 0.128 0.000 2.720 318 T HA -0.136 4.218 4.350 0.006 0.000 0.268 318 T C 1.571 176.361 174.700 0.150 0.000 1.037 318 T CA 1.662 63.851 62.100 0.149 0.000 1.144 318 T CB -0.322 68.684 68.868 0.229 0.000 0.864 318 T HN 0.536 nan 8.240 nan 0.000 0.444 319 F N 0.869 120.831 119.950 0.021 0.000 2.179 319 F HA 0.169 4.699 4.527 0.006 0.000 0.292 319 F C 1.944 177.768 175.800 0.040 0.000 1.089 319 F CA 0.704 58.700 58.000 -0.007 0.000 1.295 319 F CB -0.164 38.753 39.000 -0.139 0.000 1.041 319 F HN 0.024 nan 8.300 nan 0.000 0.487 320 I N 0.121 120.821 120.570 0.216 0.000 2.286 320 I HA -0.295 3.879 4.170 0.006 0.000 0.248 320 I C 2.482 178.635 176.117 0.060 0.000 1.115 320 I CA 1.145 62.540 61.300 0.158 0.000 1.392 320 I CB -0.507 37.596 38.000 0.171 0.000 1.065 320 I HN 0.058 nan 8.210 nan 0.000 0.418 321 R N 0.583 121.110 120.500 0.045 0.000 2.103 321 R HA -0.203 4.141 4.340 0.006 0.000 0.242 321 R C 2.373 178.695 176.300 0.037 0.000 1.142 321 R CA 1.417 57.555 56.100 0.064 0.000 0.960 321 R CB -0.202 30.105 30.300 0.013 0.000 0.858 321 R HN 0.303 nan 8.270 nan 0.000 0.439 322 K N -0.390 119.897 120.400 -0.188 0.000 2.076 322 K HA -0.030 4.294 4.320 0.006 0.000 0.204 322 K C -0.193 175.934 176.600 -0.788 0.000 1.051 322 K CA 0.841 56.816 56.287 -0.519 0.000 0.949 322 K CB 0.265 32.288 32.500 -0.795 0.000 0.726 322 K HN -0.037 nan 8.250 nan 0.000 0.443 323 F N 0.682 120.502 119.950 -0.216 0.000 2.366 323 F HA 0.173 4.704 4.527 0.006 0.000 0.366 323 F C -0.277 175.598 175.800 0.125 0.000 1.096 323 F CA -1.335 56.602 58.000 -0.104 0.000 1.060 323 F CB 0.142 38.904 39.000 -0.398 0.000 1.282 323 F HN -0.055 nan 8.300 nan 0.000 0.450 324 Y N 2.594 123.005 120.300 0.185 0.000 2.969 324 Y HA 0.017 4.570 4.550 0.006 0.000 0.339 324 Y C 0.306 176.369 175.900 0.271 0.000 1.272 324 Y CA 0.734 58.952 58.100 0.196 0.000 1.577 324 Y CB 0.207 38.768 38.460 0.168 0.000 1.234 324 Y HN 0.547 nan 8.280 nan 0.000 0.590 325 T N 7.324 121.826 114.554 -0.088 0.000 2.841 325 T HA 0.238 4.592 4.350 0.006 0.000 0.285 325 T C -1.088 173.354 174.700 -0.430 0.000 0.991 325 T CA -0.877 61.106 62.100 -0.195 0.000 0.966 325 T CB 1.129 69.872 68.868 -0.209 0.000 0.962 325 T HN 0.634 nan 8.240 nan 0.000 0.438 326 E N 2.891 122.738 120.200 -0.589 0.000 2.158 326 E HA 0.458 4.812 4.350 0.006 0.000 0.271 326 E C -1.343 174.827 176.600 -0.717 0.000 0.911 326 E CA -0.713 55.346 56.400 -0.568 0.000 0.767 326 E CB 0.717 29.945 29.700 -0.786 0.000 1.120 326 E HN 0.431 nan 8.360 nan 0.000 0.405 327 F N 3.168 122.865 119.950 -0.421 0.000 2.385 327 F HA 0.226 4.757 4.527 0.006 0.000 0.360 327 F C 0.241 175.920 175.800 -0.202 0.000 1.122 327 F CA -0.752 56.896 58.000 -0.588 0.000 1.090 327 F CB 1.207 39.527 39.000 -1.134 0.000 1.150 327 F HN 0.349 nan 8.300 nan 0.000 0.472 328 D N 3.631 124.140 120.400 0.183 0.000 2.460 328 D HA 0.231 4.875 4.640 0.006 0.000 0.232 328 D C 0.991 177.488 176.300 0.327 0.000 1.079 328 D CA -0.295 53.817 54.000 0.186 0.000 0.864 328 D CB 0.773 41.603 40.800 0.050 0.000 1.048 328 D HN 0.350 nan 8.370 nan 0.000 0.523 329 R N 2.678 123.355 120.500 0.295 0.000 2.093 329 R HA -0.043 4.300 4.340 0.006 0.000 0.224 329 R C 1.751 178.093 176.300 0.070 0.000 1.101 329 R CA 0.485 56.703 56.100 0.197 0.000 0.979 329 R CB -0.254 30.146 30.300 0.167 0.000 0.877 329 R HN 0.314 nan 8.270 nan 0.000 0.441 330 R N 1.585 122.115 120.500 0.049 0.000 2.091 330 R HA -0.087 4.256 4.340 0.006 0.000 0.238 330 R C 0.750 177.042 176.300 -0.013 0.000 1.136 330 R CA 2.026 58.129 56.100 0.006 0.000 0.959 330 R CB -0.423 29.872 30.300 -0.008 0.000 0.856 330 R HN 0.303 nan 8.270 nan 0.000 0.437 331 N N -0.052 118.638 118.700 -0.016 0.000 2.184 331 N HA 0.130 4.874 4.740 0.006 0.000 0.206 331 N C -0.882 174.621 175.510 -0.013 0.000 1.151 331 N CA 0.005 53.032 53.050 -0.039 0.000 0.878 331 N CB 0.423 38.850 38.487 -0.100 0.000 1.014 331 N HN 0.154 nan 8.380 nan 0.000 0.512 332 N N 1.966 120.676 118.700 0.017 0.000 2.667 332 N HA -0.194 4.550 4.740 0.006 0.000 0.263 332 N C -0.882 174.672 175.510 0.074 0.000 1.038 332 N CA 0.990 54.050 53.050 0.017 0.000 0.749 332 N CB -0.770 37.684 38.487 -0.054 0.000 0.892 332 N HN 0.595 nan 8.380 nan 0.000 0.546 333 R N -1.021 119.571 120.500 0.153 0.000 2.817 333 R HA 0.785 5.129 4.340 0.006 0.000 0.268 333 R C -0.840 175.573 176.300 0.188 0.000 1.027 333 R CA -0.921 55.269 56.100 0.150 0.000 0.928 333 R CB 1.385 31.736 30.300 0.086 0.000 1.228 333 R HN 0.029 nan 8.270 nan 0.000 0.469 334 I N 0.468 121.065 120.570 0.044 0.000 2.509 334 I HA 0.510 4.683 4.170 0.006 0.000 0.293 334 I C -0.032 175.815 176.117 -0.451 0.000 1.020 334 I CA -0.990 60.123 61.300 -0.312 0.000 1.088 334 I CB 2.378 40.073 38.000 -0.508 0.000 1.267 334 I HN 0.857 nan 8.210 nan 0.000 0.430 335 G N 4.767 113.149 108.800 -0.696 0.000 2.416 335 G HA2 0.752 4.716 3.960 0.006 0.000 0.329 335 G HA3 0.752 4.716 3.960 0.006 0.000 0.329 335 G C -1.383 173.077 174.900 -0.733 0.000 1.173 335 G CA -0.242 44.310 45.100 -0.914 0.000 0.929 335 G HN 0.283 nan 8.290 nan 0.000 0.475 336 F N 0.387 120.325 119.950 -0.020 0.000 2.532 336 F HA 0.800 5.331 4.527 0.007 0.000 0.321 336 F C 0.434 176.289 175.800 0.091 0.000 1.089 336 F CA -0.823 57.231 58.000 0.090 0.000 0.926 336 F CB 2.699 41.596 39.000 -0.173 0.000 1.168 336 F HN 0.712 nan 8.300 nan 0.000 0.459 337 A N 2.414 125.380 122.820 0.245 0.000 2.572 337 A HA 0.615 4.939 4.320 0.006 0.000 0.295 337 A C -1.553 176.218 177.584 0.313 0.000 1.072 337 A CA -0.787 51.242 52.037 -0.013 0.000 0.691 337 A CB 1.498 19.988 19.000 -0.851 0.000 1.291 337 A HN 0.821 nan 8.150 nan 0.000 0.404 338 L N 2.058 123.459 121.223 0.296 0.000 2.534 338 L HA 0.323 4.667 4.340 0.006 0.000 0.271 338 L C 0.968 177.862 176.870 0.040 0.000 1.178 338 L CA -0.147 54.792 54.840 0.164 0.000 0.907 338 L CB 0.648 42.770 42.059 0.104 0.000 1.164 338 L HN 0.941 nan 8.230 nan 0.000 0.482 339 A N 7.026 129.816 122.820 -0.050 0.000 2.462 339 A HA 0.267 4.590 4.320 0.006 0.000 0.243 339 A C 0.203 177.584 177.584 -0.338 0.000 1.076 339 A CA -0.220 51.744 52.037 -0.122 0.000 0.773 339 A CB 0.256 19.140 19.000 -0.194 0.000 1.010 339 A HN 0.797 nan 8.150 nan 0.000 0.493 340 R N 1.007 121.351 120.500 -0.261 0.000 2.349 340 R HA 0.454 4.798 4.340 0.006 0.000 0.299 340 R C -0.764 175.344 176.300 -0.319 0.000 1.027 340 R CA -0.134 55.826 56.100 -0.234 0.000 0.958 340 R CB 0.776 31.008 30.300 -0.114 0.000 1.047 340 R HN 0.960 nan 8.270 nan 0.000 0.468 341 H N 0.000 119.095 119.070 0.042 0.000 2.539 341 H HA 0.000 4.560 4.556 0.007 0.000 0.296 341 H CA 0.000 56.075 56.048 0.045 0.000 1.023 341 H CB 0.000 29.772 29.762 0.016 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496