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 1ukm_1_A DATA FIRST_RESID 3 DATA SEQUENCE DcPSDWTAYD QHcYLAIGEP QNWYEAERFc TEQAKDGHLV SIQSREEGNF DATA SEQUENCE VAQLVSGFMH RSEIYVWIGL RDRREEQQCN PEWNDGSKII YVNWKEGESK DATA SEQUENCE McQGLTKWTN FHDWNNINcE DLYPFVcKFS A 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.303 176.300 0.005 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.810 40.800 0.018 0.000 0.688 4 c N 1.047 119.674 118.600 0.045 0.000 2.802 4 c HA 0.807 5.379 4.570 0.003 0.000 0.307 4 c C -2.120 172.036 174.090 0.110 0.000 1.222 4 c CA -0.992 55.376 56.329 0.064 0.000 1.580 4 c CB 1.740 44.331 42.510 0.136 0.000 2.119 4 c HN 0.495 nan 8.230 nan 0.000 0.479 5 P HA 0.333 nan 4.420 nan 0.000 0.276 5 P C 0.313 177.753 177.300 0.233 0.000 1.244 5 P CA 0.430 63.584 63.100 0.091 0.000 0.801 5 P CB 0.772 32.453 31.700 -0.032 0.000 1.006 6 S N 1.206 117.022 115.700 0.193 0.000 4.106 6 S HA -0.275 4.197 4.470 0.003 0.000 0.541 6 S C 0.861 175.610 174.600 0.248 0.000 1.846 6 S CA 2.098 60.433 58.200 0.226 0.000 4.137 6 S CB -2.026 61.347 63.200 0.289 0.000 0.892 6 S HN 0.897 nan 8.310 nan 0.000 0.535 7 D N 0.728 121.297 120.400 0.283 0.000 2.388 7 D HA 0.219 4.861 4.640 0.003 0.000 0.221 7 D C -0.330 176.085 176.300 0.192 0.000 1.133 7 D CA -0.228 53.876 54.000 0.175 0.000 0.831 7 D CB -0.558 40.283 40.800 0.067 0.000 0.962 7 D HN 0.452 nan 8.370 nan 0.000 0.502 8 W N 1.265 122.634 121.300 0.115 0.000 2.170 8 W HA 0.364 5.025 4.660 0.003 0.000 0.336 8 W C 0.636 177.243 176.519 0.146 0.000 1.283 8 W CA -0.165 57.269 57.345 0.149 0.000 1.224 8 W CB 0.715 30.289 29.460 0.189 0.000 1.132 8 W HN -0.307 nan 8.180 nan 0.000 0.571 9 T N 2.398 117.190 114.554 0.397 0.000 2.824 9 T HA 0.646 4.998 4.350 0.003 0.000 0.280 9 T C -0.063 174.902 174.700 0.441 0.000 0.995 9 T CA -0.612 61.708 62.100 0.366 0.000 1.009 9 T CB 1.127 70.205 68.868 0.350 0.000 0.955 9 T HN 0.497 nan 8.240 nan 0.000 0.452 10 A N 2.880 125.867 122.820 0.280 0.000 2.316 10 A HA 0.743 5.065 4.320 0.003 0.000 0.284 10 A C -1.086 176.533 177.584 0.057 0.000 1.115 10 A CA -0.474 51.675 52.037 0.186 0.000 0.812 10 A CB 0.322 19.369 19.000 0.079 0.000 1.064 10 A HN 0.894 nan 8.150 nan 0.000 0.489 11 Y N 0.859 121.084 120.300 -0.126 0.000 2.357 11 Y HA 0.350 4.902 4.550 0.003 0.000 0.319 11 Y C -0.233 175.625 175.900 -0.070 0.000 1.225 11 Y CA -0.267 57.588 58.100 -0.409 0.000 1.095 11 Y CB 1.337 38.938 38.460 -1.432 0.000 1.302 11 Y HN 0.952 nan 8.280 nan 0.000 0.429 12 D N 4.881 124.834 120.400 -0.746 0.000 2.720 12 D HA -0.276 4.366 4.640 0.003 0.000 0.229 12 D C 0.160 176.468 176.300 0.014 0.000 1.198 12 D CA 2.307 56.062 54.000 -0.407 0.000 0.639 12 D CB -0.501 40.015 40.800 -0.474 0.000 1.003 12 D HN 0.858 nan 8.370 nan 0.000 0.411 13 Q N -2.336 117.438 119.800 -0.043 0.000 2.460 13 Q HA -0.285 4.057 4.340 0.003 0.000 0.248 13 Q C -0.478 175.373 176.000 -0.247 0.000 0.847 13 Q CA 1.457 57.203 55.803 -0.094 0.000 1.214 13 Q CB -1.482 27.192 28.738 -0.107 0.000 1.523 13 Q HN 0.775 nan 8.270 nan 0.000 0.602 14 H N -1.850 117.191 119.070 -0.048 0.000 2.894 14 H HA 0.636 5.194 4.556 0.003 0.000 0.368 14 H C -0.714 174.507 175.328 -0.178 0.000 1.181 14 H CA -0.563 55.379 56.048 -0.176 0.000 1.146 14 H CB 1.481 31.125 29.762 -0.197 0.000 1.839 14 H HN 0.165 nan 8.280 nan 0.000 0.557 15 c N 1.980 120.334 118.600 -0.409 0.000 2.456 15 c HA 0.601 5.173 4.570 0.003 0.000 0.325 15 c C -1.063 173.050 174.090 0.038 0.000 1.217 15 c CA -0.757 55.458 56.329 -0.189 0.000 1.687 15 c CB -0.568 41.510 42.510 -0.720 0.000 2.270 15 c HN 0.599 nan 8.230 nan 0.000 0.499 16 Y N 1.783 122.359 120.300 0.459 0.000 2.545 16 Y HA 0.823 5.374 4.550 0.003 0.000 0.348 16 Y C -0.359 175.589 175.900 0.081 0.000 1.002 16 Y CA -1.260 57.075 58.100 0.392 0.000 1.039 16 Y CB 1.351 40.029 38.460 0.363 0.000 1.271 16 Y HN 0.488 nan 8.280 nan 0.000 0.467 17 L N 1.719 122.848 121.223 -0.156 0.000 2.526 17 L HA 0.895 5.237 4.340 0.003 0.000 0.263 17 L C -1.223 175.428 176.870 -0.366 0.000 0.943 17 L CA -0.706 53.791 54.840 -0.572 0.000 0.859 17 L CB 1.743 42.842 42.059 -1.600 0.000 1.313 17 L HN 0.723 nan 8.230 nan 0.000 0.406 18 A N 5.756 128.385 122.820 -0.319 0.000 2.328 18 A HA 0.731 5.053 4.320 0.003 0.000 0.284 18 A C -0.648 176.779 177.584 -0.261 0.000 1.160 18 A CA -0.401 51.480 52.037 -0.260 0.000 0.818 18 A CB 0.158 18.927 19.000 -0.385 0.000 1.087 18 A HN 0.532 nan 8.150 nan 0.000 0.504 19 I N 3.567 123.887 120.570 -0.417 0.000 2.355 19 I HA 0.246 4.418 4.170 0.003 0.000 0.288 19 I C 1.355 177.168 176.117 -0.507 0.000 0.999 19 I CA -0.026 60.880 61.300 -0.657 0.000 1.163 19 I CB 0.800 37.869 38.000 -1.551 0.000 1.316 19 I HN 0.785 nan 8.210 nan 0.000 0.454 20 G N 5.518 114.162 108.800 -0.261 0.000 2.464 20 G HA2 -0.058 3.904 3.960 0.003 0.000 0.217 20 G HA3 -0.058 3.904 3.960 0.003 0.000 0.217 20 G C 0.621 175.321 174.900 -0.333 0.000 1.138 20 G CA 0.018 44.921 45.100 -0.328 0.000 0.793 20 G HN 0.523 nan 8.290 nan 0.000 0.539 21 E N 2.039 122.082 120.200 -0.262 0.000 2.265 21 E HA 0.140 4.492 4.350 0.003 0.000 0.272 21 E C -2.123 174.433 176.600 -0.073 0.000 1.067 21 E CA -1.663 54.645 56.400 -0.154 0.000 0.900 21 E CB 1.233 30.864 29.700 -0.114 0.000 1.017 21 E HN 0.249 nan 8.360 nan 0.000 0.431 22 P HA 0.059 nan 4.420 nan 0.000 0.271 22 P C -0.339 177.011 177.300 0.082 0.000 1.216 22 P CA -0.017 63.099 63.100 0.026 0.000 0.776 22 P CB 1.183 32.834 31.700 -0.081 0.000 0.881 23 Q N 1.326 121.222 119.800 0.161 0.000 2.501 23 Q HA 0.255 4.597 4.340 0.003 0.000 0.288 23 Q C -0.081 176.026 176.000 0.179 0.000 1.051 23 Q CA -0.782 55.063 55.803 0.072 0.000 0.788 23 Q CB 1.911 30.591 28.738 -0.098 0.000 1.469 23 Q HN 0.527 nan 8.270 nan 0.000 0.416 24 N N -1.038 117.721 118.700 0.098 0.000 2.347 24 N HA 0.018 4.760 4.740 0.003 0.000 0.253 24 N C 0.628 175.953 175.510 -0.309 0.000 1.274 24 N CA -0.320 52.826 53.050 0.159 0.000 0.941 24 N CB 0.491 39.065 38.487 0.145 0.000 1.200 24 N HN 0.791 nan 8.380 nan 0.000 0.514 25 W N -0.125 120.536 121.300 -1.064 0.000 2.335 25 W HA -0.207 4.455 4.660 0.003 0.000 0.311 25 W C 1.284 177.231 176.519 -0.953 0.000 1.213 25 W CA 1.455 57.786 57.345 -1.689 0.000 1.274 25 W CB -0.383 27.896 29.460 -1.968 0.000 1.148 25 W HN 0.588 nan 8.180 nan 0.000 0.498 26 Y N 0.444 120.706 120.300 -0.063 0.000 2.181 26 Y HA -0.203 4.348 4.550 0.003 0.000 0.288 26 Y C 2.322 178.078 175.900 -0.241 0.000 1.146 26 Y CA 2.040 60.116 58.100 -0.039 0.000 1.164 26 Y CB -1.275 37.219 38.460 0.057 0.000 0.982 26 Y HN 0.078 nan 8.280 nan 0.000 0.515 27 E N -0.040 120.106 120.200 -0.091 0.000 2.150 27 E HA -0.140 4.212 4.350 0.003 0.000 0.193 27 E C 2.392 178.805 176.600 -0.313 0.000 0.985 27 E CA 0.826 57.154 56.400 -0.121 0.000 0.814 27 E CB -0.254 29.410 29.700 -0.060 0.000 0.752 27 E HN 0.467 nan 8.360 nan 0.000 0.466 28 A N 1.450 123.866 122.820 -0.674 0.000 1.873 28 A HA -0.233 4.089 4.320 0.003 0.000 0.215 28 A C 2.117 179.244 177.584 -0.762 0.000 1.186 28 A CA 1.688 52.975 52.037 -1.251 0.000 0.616 28 A CB -0.397 17.600 19.000 -1.670 0.000 0.823 28 A HN 0.172 nan 8.150 nan 0.000 0.442 29 E N 0.354 120.080 120.200 -0.791 0.000 2.058 29 E HA -0.232 4.120 4.350 0.003 0.000 0.194 29 E C 2.149 178.618 176.600 -0.218 0.000 0.997 29 E CA 1.841 57.902 56.400 -0.564 0.000 0.801 29 E CB -0.324 28.882 29.700 -0.823 0.000 0.746 29 E HN 0.564 nan 8.360 nan 0.000 0.450 30 R N -0.962 119.441 120.500 -0.161 0.000 2.073 30 R HA -0.161 4.181 4.340 0.003 0.000 0.234 30 R C 2.375 178.680 176.300 0.009 0.000 1.134 30 R CA 1.568 57.639 56.100 -0.049 0.000 0.952 30 R CB -0.684 29.607 30.300 -0.016 0.000 0.850 30 R HN 0.350 nan 8.270 nan 0.000 0.433 31 F N 0.957 120.843 119.950 -0.105 0.000 2.091 31 F HA -0.325 4.204 4.527 0.003 0.000 0.299 31 F C 2.281 178.118 175.800 0.061 0.000 1.103 31 F CA 1.900 59.906 58.000 0.010 0.000 1.228 31 F CB -0.462 38.596 39.000 0.097 0.000 0.984 31 F HN 0.114 nan 8.300 nan 0.000 0.477 32 c N 0.236 119.039 118.600 0.338 0.000 2.413 32 c HA -0.200 4.372 4.570 0.003 0.000 0.277 32 c C 2.938 177.034 174.090 0.010 0.000 1.265 32 c CA 1.756 58.242 56.329 0.263 0.000 1.752 32 c CB -1.721 40.932 42.510 0.239 0.000 1.998 32 c HN 0.735 nan 8.230 nan 0.000 0.489 33 T N -0.731 113.770 114.554 -0.088 0.000 2.915 33 T HA -0.115 4.237 4.350 0.003 0.000 0.269 33 T C 1.352 175.947 174.700 -0.174 0.000 1.071 33 T CA 1.577 63.562 62.100 -0.190 0.000 1.132 33 T CB -0.363 68.407 68.868 -0.164 0.000 0.878 33 T HN 0.688 nan 8.240 nan 0.000 0.479 34 E N 0.510 120.608 120.200 -0.169 0.000 2.190 34 E HA 0.045 4.397 4.350 0.003 0.000 0.191 34 E C 2.243 178.690 176.600 -0.255 0.000 0.978 34 E CA 0.377 56.655 56.400 -0.202 0.000 0.839 34 E CB 0.093 29.675 29.700 -0.196 0.000 0.787 34 E HN 0.423 nan 8.360 nan 0.000 0.473 35 Q N -0.186 119.426 119.800 -0.313 0.000 2.360 35 Q HA 0.243 4.585 4.340 0.003 0.000 0.202 35 Q C 0.000 175.914 176.000 -0.143 0.000 0.915 35 Q CA 0.171 55.818 55.803 -0.260 0.000 0.943 35 Q CB 1.378 29.863 28.738 -0.423 0.000 1.064 35 Q HN 0.076 nan 8.270 nan 0.000 0.511 36 A N 0.611 123.284 122.820 -0.244 0.000 2.520 36 A HA 0.434 4.756 4.320 0.003 0.000 0.298 36 A C -0.920 176.311 177.584 -0.588 0.000 1.051 36 A CA -0.769 50.922 52.037 -0.576 0.000 0.690 36 A CB 1.360 19.966 19.000 -0.656 0.000 1.281 36 A HN 0.024 nan 8.150 nan 0.000 0.402 37 K N 1.868 121.809 120.400 -0.766 0.000 2.419 37 K HA 0.159 4.481 4.320 0.003 0.000 0.282 37 K C -0.664 175.710 176.600 -0.377 0.000 1.056 37 K CA 0.603 56.599 56.287 -0.486 0.000 1.035 37 K CB -0.057 32.190 32.500 -0.422 0.000 0.921 37 K HN 0.627 nan 8.250 nan 0.000 0.472 38 D N 1.842 122.098 120.400 -0.240 0.000 2.945 38 D HA -0.145 4.497 4.640 0.003 0.000 0.225 38 D C 0.177 176.372 176.300 -0.176 0.000 1.158 38 D CA 1.344 55.254 54.000 -0.150 0.000 0.805 38 D CB -1.368 39.420 40.800 -0.019 0.000 1.098 38 D HN 0.771 nan 8.370 nan 0.000 0.426 39 G N -0.880 107.762 108.800 -0.263 0.000 2.539 39 G HA2 0.461 4.423 3.960 0.003 0.000 0.258 39 G HA3 0.461 4.423 3.960 0.003 0.000 0.258 39 G C -0.081 174.583 174.900 -0.394 0.000 1.202 39 G CA -0.088 44.938 45.100 -0.124 0.000 0.851 39 G HN 0.277 nan 8.290 nan 0.000 0.556 40 H N -0.603 118.552 119.070 0.142 0.000 3.014 40 H HA 0.222 4.780 4.556 0.003 0.000 0.337 40 H C -0.361 175.017 175.328 0.084 0.000 1.320 40 H CA -0.669 55.420 56.048 0.070 0.000 1.128 40 H CB 1.332 31.127 29.762 0.055 0.000 1.862 40 H HN 0.314 nan 8.280 nan 0.000 0.536 41 L N 1.172 122.464 121.223 0.115 0.000 2.499 41 L HA -0.020 4.322 4.340 0.003 0.000 0.281 41 L C 0.962 177.908 176.870 0.127 0.000 1.234 41 L CA 0.007 54.881 54.840 0.056 0.000 0.839 41 L CB 0.424 42.370 42.059 -0.189 0.000 1.104 41 L HN 0.252 nan 8.230 nan 0.000 0.500 42 V N 3.087 123.089 119.914 0.147 0.000 2.788 42 V HA 0.043 4.165 4.120 0.003 0.000 0.307 42 V C 0.411 176.554 176.094 0.083 0.000 1.069 42 V CA 0.007 62.399 62.300 0.153 0.000 1.173 42 V CB 1.307 33.262 31.823 0.220 0.000 0.925 42 V HN 0.876 nan 8.190 nan 0.000 0.492 43 S N 7.298 123.047 115.700 0.083 0.000 2.472 43 S HA 0.706 5.178 4.470 0.003 0.000 0.303 43 S C -0.749 173.902 174.600 0.086 0.000 1.099 43 S CA -0.807 57.415 58.200 0.037 0.000 1.077 43 S CB 1.463 64.681 63.200 0.031 0.000 1.031 43 S HN 0.605 nan 8.310 nan 0.000 0.487 44 I N 2.453 123.070 120.570 0.078 0.000 2.382 44 I HA 0.288 4.459 4.170 0.003 0.000 0.285 44 I C 0.391 176.677 176.117 0.282 0.000 1.007 44 I CA -0.336 61.089 61.300 0.208 0.000 1.142 44 I CB 1.646 39.819 38.000 0.290 0.000 1.289 44 I HN 0.773 nan 8.210 nan 0.000 0.453 45 Q N 3.858 123.788 119.800 0.216 0.000 2.219 45 Q HA 0.192 4.534 4.340 0.003 0.000 0.209 45 Q C -0.046 176.059 176.000 0.175 0.000 0.854 45 Q CA -0.165 55.753 55.803 0.191 0.000 0.960 45 Q CB 0.821 29.637 28.738 0.130 0.000 1.116 45 Q HN 0.776 nan 8.270 nan 0.000 0.500 46 S N -1.966 113.848 115.700 0.189 0.000 2.587 46 S HA 0.323 4.795 4.470 0.003 0.000 0.269 46 S C -0.090 174.597 174.600 0.146 0.000 1.154 46 S CA -0.986 57.303 58.200 0.148 0.000 0.824 46 S CB 1.667 64.952 63.200 0.142 0.000 1.118 46 S HN 0.162 nan 8.310 nan 0.000 0.462 47 R N 0.421 120.983 120.500 0.104 0.000 2.105 47 R HA -0.107 4.235 4.340 0.003 0.000 0.239 47 R C 1.320 177.690 176.300 0.117 0.000 1.135 47 R CA 2.186 58.342 56.100 0.093 0.000 0.967 47 R CB -0.405 29.928 30.300 0.054 0.000 0.861 47 R HN 0.770 nan 8.270 nan 0.000 0.442 48 E N 0.322 120.599 120.200 0.128 0.000 2.051 48 E HA -0.203 4.149 4.350 0.003 0.000 0.192 48 E C 1.714 178.369 176.600 0.092 0.000 0.991 48 E CA 1.512 58.004 56.400 0.153 0.000 0.799 48 E CB -0.139 29.692 29.700 0.219 0.000 0.748 48 E HN 0.434 nan 8.360 nan 0.000 0.449 49 E N -0.141 120.109 120.200 0.083 0.000 2.110 49 E HA -0.142 4.210 4.350 0.003 0.000 0.193 49 E C 2.078 178.650 176.600 -0.046 0.000 0.988 49 E CA 1.146 57.464 56.400 -0.137 0.000 0.804 49 E CB -0.292 29.458 29.700 0.083 0.000 0.745 49 E HN 0.317 nan 8.360 nan 0.000 0.458 50 G N 0.810 109.666 108.800 0.094 0.000 2.422 50 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 50 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 50 G C 1.482 176.419 174.900 0.062 0.000 1.146 50 G CA 0.727 45.911 45.100 0.140 0.000 0.769 50 G HN 0.201 nan 8.290 nan 0.000 0.547 51 N N 0.118 118.880 118.700 0.103 0.000 2.188 51 N HA -0.079 4.663 4.740 0.003 0.000 0.184 51 N C 1.783 177.274 175.510 -0.032 0.000 1.018 51 N CA 0.793 53.917 53.050 0.123 0.000 0.858 51 N CB -0.436 38.150 38.487 0.165 0.000 0.989 51 N HN 0.379 nan 8.380 nan 0.000 0.426 52 F N 1.971 121.774 119.950 -0.247 0.000 2.102 52 F HA -0.120 4.409 4.527 0.003 0.000 0.298 52 F C 2.071 177.655 175.800 -0.360 0.000 1.105 52 F CA 0.981 58.752 58.000 -0.381 0.000 1.239 52 F CB -0.484 37.999 39.000 -0.862 0.000 0.991 52 F HN -0.230 nan 8.300 nan 0.000 0.474 53 V N 0.889 120.484 119.914 -0.531 0.000 2.407 53 V HA -0.275 3.847 4.120 0.003 0.000 0.248 53 V C 2.813 178.648 176.094 -0.431 0.000 1.055 53 V CA 1.697 63.677 62.300 -0.533 0.000 1.049 53 V CB -1.672 30.039 31.823 -0.188 0.000 0.662 53 V HN 0.523 nan 8.190 nan 0.000 0.455 54 A N -0.375 122.239 122.820 -0.342 0.000 1.902 54 A HA -0.299 4.023 4.320 0.003 0.000 0.217 54 A C 2.188 179.604 177.584 -0.280 0.000 1.181 54 A CA 2.179 54.013 52.037 -0.338 0.000 0.623 54 A CB -0.520 18.030 19.000 -0.749 0.000 0.818 54 A HN 0.526 nan 8.150 nan 0.000 0.443 55 Q N -0.652 118.962 119.800 -0.310 0.000 2.119 55 Q HA -0.085 4.257 4.340 0.003 0.000 0.201 55 Q C 1.818 177.598 176.000 -0.366 0.000 0.972 55 Q CA 1.556 57.202 55.803 -0.262 0.000 0.847 55 Q CB -0.523 28.087 28.738 -0.213 0.000 0.903 55 Q HN 0.522 nan 8.270 nan 0.000 0.433 56 L N -0.229 120.649 121.223 -0.576 0.000 2.131 56 L HA -0.078 4.264 4.340 0.003 0.000 0.210 56 L C 1.672 178.233 176.870 -0.516 0.000 1.092 56 L CA 1.681 56.169 54.840 -0.586 0.000 0.759 56 L CB -0.190 41.406 42.059 -0.772 0.000 0.903 56 L HN 0.300 nan 8.230 nan 0.000 0.435 57 V N -3.526 116.096 119.914 -0.488 0.000 3.444 57 V HA 0.176 4.298 4.120 0.003 0.000 0.308 57 V C 1.988 177.849 176.094 -0.388 0.000 1.371 57 V CA 0.504 62.423 62.300 -0.636 0.000 1.141 57 V CB -0.906 30.579 31.823 -0.563 0.000 1.037 57 V HN 0.483 nan 8.190 nan 0.000 0.433 58 S N 1.186 116.750 115.700 -0.226 0.000 2.420 58 S HA -0.101 4.371 4.470 0.003 0.000 0.237 58 S C 1.928 176.529 174.600 0.002 0.000 1.023 58 S CA 1.634 59.807 58.200 -0.045 0.000 0.991 58 S CB -0.950 62.215 63.200 -0.059 0.000 0.792 58 S HN 0.839 nan 8.310 nan 0.000 0.488 59 G N 0.318 109.008 108.800 -0.183 0.000 2.471 59 G HA2 0.025 3.986 3.960 0.003 0.000 0.219 59 G HA3 0.025 3.986 3.960 0.003 0.000 0.219 59 G C 1.024 176.000 174.900 0.128 0.000 1.125 59 G CA 0.228 45.261 45.100 -0.111 0.000 0.775 59 G HN 0.649 nan 8.290 nan 0.000 0.548 60 F N 0.104 120.091 119.950 0.062 0.000 2.802 60 F HA 0.116 4.644 4.527 0.003 0.000 0.300 60 F C 2.464 178.418 175.800 0.256 0.000 1.168 60 F CA -0.428 57.618 58.000 0.078 0.000 1.433 60 F CB 0.075 38.996 39.000 -0.131 0.000 1.115 60 F HN 0.029 nan 8.300 nan 0.000 0.582 61 M N -0.493 119.377 119.600 0.450 0.000 2.358 61 M HA -0.167 4.314 4.480 0.003 0.000 0.264 61 M C 1.483 177.787 176.300 0.007 0.000 1.064 61 M CA 1.711 57.101 55.300 0.150 0.000 1.093 61 M CB -1.249 31.322 32.600 -0.047 0.000 1.401 61 M HN 0.194 nan 8.290 nan 0.000 0.440 62 H N -1.076 118.026 119.070 0.052 0.000 2.525 62 H HA 0.193 4.751 4.556 0.003 0.000 0.275 62 H C 0.683 176.017 175.328 0.009 0.000 0.984 62 H CA 0.234 56.290 56.048 0.014 0.000 1.264 62 H CB 0.052 29.823 29.762 0.016 0.000 1.432 62 H HN 0.232 nan 8.280 nan 0.000 0.549 63 R N 0.259 120.856 120.500 0.162 0.000 2.649 63 R HA 0.120 4.462 4.340 0.003 0.000 0.270 63 R C 1.358 177.660 176.300 0.003 0.000 1.105 63 R CA 0.551 56.688 56.100 0.063 0.000 1.193 63 R CB 0.560 30.876 30.300 0.026 0.000 1.120 63 R HN 0.296 nan 8.270 nan 0.000 0.561 64 S N -0.077 115.608 115.700 -0.024 0.000 2.428 64 S HA -0.074 4.398 4.470 0.003 0.000 0.230 64 S C 0.269 174.835 174.600 -0.056 0.000 1.014 64 S CA 0.388 58.561 58.200 -0.045 0.000 0.957 64 S CB -0.057 63.124 63.200 -0.032 0.000 0.784 64 S HN 0.489 nan 8.310 nan 0.000 0.499 65 E N 1.690 121.867 120.200 -0.037 0.000 2.480 65 E HA 0.143 4.494 4.350 0.003 0.000 0.258 65 E C 0.985 177.547 176.600 -0.063 0.000 0.984 65 E CA 0.229 56.637 56.400 0.013 0.000 0.930 65 E CB 0.411 30.130 29.700 0.031 0.000 0.936 65 E HN 0.652 nan 8.360 nan 0.000 0.466 66 I N -0.042 120.413 120.570 -0.192 0.000 3.793 66 I HA 0.160 4.332 4.170 0.003 0.000 0.315 66 I C -0.474 175.205 176.117 -0.729 0.000 1.275 66 I CA 0.141 61.110 61.300 -0.552 0.000 1.214 66 I CB 0.187 37.744 38.000 -0.739 0.000 1.018 66 I HN 0.239 nan 8.210 nan 0.000 0.439 67 Y N 0.013 120.115 120.300 -0.331 0.000 2.581 67 Y HA 0.706 5.258 4.550 0.003 0.000 0.345 67 Y C -0.473 175.088 175.900 -0.564 0.000 1.036 67 Y CA -1.287 56.489 58.100 -0.539 0.000 1.042 67 Y CB 2.020 39.761 38.460 -1.199 0.000 1.289 67 Y HN -0.345 nan 8.280 nan 0.000 0.471 68 V N 1.059 120.808 119.914 -0.275 0.000 2.525 68 V HA 0.234 4.356 4.120 0.003 0.000 0.299 68 V C -1.083 174.951 176.094 -0.100 0.000 1.034 68 V CA -1.378 60.760 62.300 -0.271 0.000 0.863 68 V CB 1.096 32.683 31.823 -0.394 0.000 0.999 68 V HN 0.748 nan 8.190 nan 0.000 0.423 69 W N 5.604 126.933 121.300 0.049 0.000 2.193 69 W HA 0.474 5.135 4.660 0.003 0.000 0.338 69 W C 0.439 176.958 176.519 0.001 0.000 1.310 69 W CA -0.213 57.157 57.345 0.041 0.000 1.243 69 W CB 0.523 29.982 29.460 -0.003 0.000 1.165 69 W HN 0.569 nan 8.180 nan 0.000 0.566 70 I N -0.365 120.392 120.570 0.311 0.000 3.108 70 I HA 0.724 4.896 4.170 0.003 0.000 0.312 70 I C 0.885 177.109 176.117 0.179 0.000 1.095 70 I CA -1.351 60.005 61.300 0.094 0.000 1.000 70 I CB 1.798 39.696 38.000 -0.171 0.000 1.229 70 I HN 0.517 nan 8.210 nan 0.000 0.454 71 G N 2.550 111.411 108.800 0.100 0.000 3.295 71 G HA2 0.285 4.247 3.960 0.003 0.000 0.231 71 G HA3 0.285 4.247 3.960 0.003 0.000 0.231 71 G C -0.271 174.816 174.900 0.311 0.000 1.277 71 G CA 0.067 45.310 45.100 0.238 0.000 1.013 71 G HN 0.393 nan 8.290 nan 0.000 0.509 72 L N 1.048 122.378 121.223 0.178 0.000 2.307 72 L HA 0.783 5.125 4.340 0.003 0.000 0.284 72 L C 0.161 176.937 176.870 -0.156 0.000 1.023 72 L CA -0.913 53.923 54.840 -0.008 0.000 0.810 72 L CB 1.041 43.028 42.059 -0.121 0.000 1.231 72 L HN 0.458 nan 8.230 nan 0.000 0.423 73 R N 1.981 122.328 120.500 -0.255 0.000 2.712 73 R HA 0.440 4.782 4.340 0.003 0.000 0.272 73 R C -1.764 174.374 176.300 -0.271 0.000 1.032 73 R CA -0.918 54.925 56.100 -0.429 0.000 0.874 73 R CB 0.989 30.714 30.300 -0.958 0.000 1.256 73 R HN 0.479 nan 8.270 nan 0.000 0.468 74 D N 0.901 121.154 120.400 -0.245 0.000 2.329 74 D HA 0.231 4.873 4.640 0.003 0.000 0.232 74 D C 0.035 176.235 176.300 -0.166 0.000 1.088 74 D CA -0.480 53.427 54.000 -0.155 0.000 0.835 74 D CB 1.308 42.039 40.800 -0.116 0.000 1.078 74 D HN 0.575 nan 8.370 nan 0.000 0.495 75 R N 2.570 122.994 120.500 -0.126 0.000 2.323 75 R HA 0.023 4.365 4.340 0.003 0.000 0.198 75 R C 1.053 177.316 176.300 -0.060 0.000 0.988 75 R CA -0.036 56.006 56.100 -0.097 0.000 1.041 75 R CB 0.019 30.281 30.300 -0.063 0.000 0.926 75 R HN 0.407 nan 8.270 nan 0.000 0.476 76 R N 1.081 121.547 120.500 -0.057 0.000 2.774 76 R HA -0.014 4.328 4.340 0.003 0.000 0.269 76 R C 0.676 176.957 176.300 -0.031 0.000 1.068 76 R CA -0.000 56.077 56.100 -0.037 0.000 1.180 76 R CB 0.457 30.738 30.300 -0.033 0.000 1.077 76 R HN 0.060 nan 8.270 nan 0.000 0.513 77 E N 0.500 120.688 120.200 -0.020 0.000 2.216 77 E HA -0.087 4.265 4.350 0.003 0.000 0.192 77 E C -0.413 176.183 176.600 -0.006 0.000 0.988 77 E CA 0.478 56.869 56.400 -0.014 0.000 0.834 77 E CB 0.283 29.977 29.700 -0.009 0.000 0.772 77 E HN 0.629 nan 8.360 nan 0.000 0.479 78 E N 0.560 120.757 120.200 -0.004 0.000 2.408 78 E HA -0.035 4.316 4.350 0.003 0.000 0.259 78 E C 0.371 176.976 176.600 0.008 0.000 1.110 78 E CA 0.275 56.680 56.400 0.009 0.000 0.929 78 E CB 0.573 30.278 29.700 0.008 0.000 0.971 78 E HN 0.138 nan 8.360 nan 0.000 0.438 79 Q N 0.763 120.589 119.800 0.044 0.000 2.444 79 Q HA -0.026 4.316 4.340 0.003 0.000 0.206 79 Q C -0.011 175.970 176.000 -0.033 0.000 0.948 79 Q CA 0.224 56.049 55.803 0.037 0.000 0.946 79 Q CB 0.220 29.055 28.738 0.161 0.000 1.027 79 Q HN 0.369 nan 8.270 nan 0.000 0.513 80 Q N -2.093 117.702 119.800 -0.008 0.000 2.685 80 Q HA 0.178 4.520 4.340 0.003 0.000 0.301 80 Q C -0.181 175.794 176.000 -0.042 0.000 0.924 80 Q CA -0.590 55.178 55.803 -0.058 0.000 0.755 80 Q CB 0.387 29.121 28.738 -0.008 0.000 1.470 80 Q HN 0.078 nan 8.270 nan 0.000 0.434 81 C N -0.690 118.576 119.300 -0.056 0.000 2.535 81 C HA 0.245 4.707 4.460 0.003 0.000 0.310 81 C C 1.009 175.975 174.990 -0.039 0.000 1.344 81 C CA 0.106 59.097 59.018 -0.045 0.000 1.831 81 C CB -0.452 27.260 27.740 -0.048 0.000 2.284 81 C HN 0.793 nan 8.230 nan 0.000 0.523 82 N N 2.923 121.595 118.700 -0.047 0.000 2.411 82 N HA 0.011 4.752 4.740 0.003 0.000 0.265 82 N C -1.171 174.301 175.510 -0.064 0.000 1.266 82 N CA -0.754 52.264 53.050 -0.053 0.000 0.889 82 N CB 0.894 39.340 38.487 -0.069 0.000 1.069 82 N HN 0.346 nan 8.380 nan 0.000 0.476 83 P HA 0.025 nan 4.420 nan 0.000 0.231 83 P C -0.679 176.604 177.300 -0.027 0.000 1.168 83 P CA 0.960 64.044 63.100 -0.027 0.000 0.779 83 P CB 0.624 32.322 31.700 -0.003 0.000 0.844 84 E N -1.454 118.724 120.200 -0.037 0.000 2.367 84 E HA 0.275 4.627 4.350 0.003 0.000 0.273 84 E C -0.937 175.654 176.600 -0.016 0.000 0.903 84 E CA -0.842 55.564 56.400 0.011 0.000 0.764 84 E CB 0.939 30.683 29.700 0.072 0.000 1.252 84 E HN -0.086 nan 8.360 nan 0.000 0.446 85 W N 2.165 123.487 121.300 0.036 0.000 2.049 85 W HA 0.012 4.674 4.660 0.003 0.000 0.356 85 W C 1.906 178.443 176.519 0.030 0.000 1.323 85 W CA -0.100 57.266 57.345 0.035 0.000 1.336 85 W CB 0.211 29.688 29.460 0.028 0.000 1.176 85 W HN 0.631 nan 8.180 nan 0.000 0.623 86 N N 0.780 119.674 118.700 0.324 0.000 2.192 86 N HA -0.261 4.480 4.740 0.003 0.000 0.188 86 N C 0.705 176.304 175.510 0.150 0.000 1.013 86 N CA 2.167 55.329 53.050 0.187 0.000 0.863 86 N CB -1.096 37.492 38.487 0.168 0.000 0.990 86 N HN 0.575 nan 8.380 nan 0.000 0.430 87 D N -2.221 118.280 120.400 0.169 0.000 2.328 87 D HA 0.202 4.844 4.640 0.003 0.000 0.226 87 D C 1.283 177.642 176.300 0.099 0.000 1.066 87 D CA 0.479 54.538 54.000 0.098 0.000 0.861 87 D CB -0.304 40.523 40.800 0.045 0.000 0.912 87 D HN 0.451 nan 8.370 nan 0.000 0.521 88 G N 0.059 108.940 108.800 0.135 0.000 2.241 88 G HA2 -0.307 3.655 3.960 0.003 0.000 0.244 88 G HA3 -0.307 3.655 3.960 0.003 0.000 0.244 88 G C 0.515 175.495 174.900 0.134 0.000 0.998 88 G CA 0.328 45.495 45.100 0.112 0.000 0.621 88 G HN 0.837 nan 8.290 nan 0.000 0.519 89 S N 1.012 116.816 115.700 0.173 0.000 2.584 89 S HA 0.599 5.071 4.470 0.003 0.000 0.270 89 S C 0.376 175.157 174.600 0.301 0.000 1.346 89 S CA -0.308 58.005 58.200 0.188 0.000 1.018 89 S CB 1.489 64.761 63.200 0.120 0.000 0.899 89 S HN 0.358 nan 8.310 nan 0.000 0.542 90 K N 1.244 121.781 120.400 0.228 0.000 2.326 90 K HA 0.305 4.627 4.320 0.003 0.000 0.275 90 K C -0.171 176.604 176.600 0.291 0.000 1.018 90 K CA -0.045 56.361 56.287 0.198 0.000 0.962 90 K CB 0.296 32.872 32.500 0.127 0.000 0.953 90 K HN 0.651 nan 8.250 nan 0.000 0.475 91 I N 4.847 125.482 120.570 0.109 0.000 2.337 91 I HA 0.013 4.185 4.170 0.003 0.000 0.291 91 I C 1.010 177.181 176.117 0.091 0.000 1.046 91 I CA -0.034 61.272 61.300 0.010 0.000 1.324 91 I CB 0.397 38.211 38.000 -0.310 0.000 1.409 91 I HN 0.434 nan 8.210 nan 0.000 0.494 92 I N 5.290 125.974 120.570 0.190 0.000 3.738 92 I HA 0.035 4.207 4.170 0.003 0.000 0.250 92 I C 0.270 176.480 176.117 0.155 0.000 1.117 92 I CA 0.133 61.521 61.300 0.146 0.000 1.624 92 I CB -0.589 37.506 38.000 0.159 0.000 1.637 92 I HN 0.317 nan 8.210 nan 0.000 0.431 93 Y N 5.298 125.667 120.300 0.114 0.000 2.544 93 Y HA 0.356 4.908 4.550 0.003 0.000 0.330 93 Y C -0.127 175.814 175.900 0.068 0.000 1.136 93 Y CA -0.370 57.778 58.100 0.080 0.000 1.417 93 Y CB 0.417 38.922 38.460 0.075 0.000 1.229 93 Y HN 0.020 nan 8.280 nan 0.000 0.532 94 V N 2.949 122.424 119.914 -0.731 0.000 3.114 94 V HA 0.565 4.687 4.120 0.003 0.000 0.308 94 V C -1.191 174.328 176.094 -0.958 0.000 1.168 94 V CA -1.044 60.804 62.300 -0.752 0.000 1.015 94 V CB 2.187 33.697 31.823 -0.520 0.000 1.050 94 V HN 0.782 nan 8.190 nan 0.000 0.433 95 N N 1.516 119.711 118.700 -0.843 0.000 2.687 95 N HA 0.340 5.082 4.740 0.003 0.000 0.275 95 N C -1.263 174.036 175.510 -0.351 0.000 1.789 95 N CA -0.462 52.291 53.050 -0.494 0.000 0.806 95 N CB 0.322 38.634 38.487 -0.292 0.000 1.256 95 N HN 0.846 nan 8.380 nan 0.000 0.500 96 W N 1.672 122.930 121.300 -0.070 0.000 2.190 96 W HA 0.308 4.970 4.660 0.003 0.000 0.330 96 W C 1.214 177.728 176.519 -0.008 0.000 1.299 96 W CA -0.690 56.638 57.345 -0.029 0.000 1.215 96 W CB 0.747 30.187 29.460 -0.034 0.000 1.147 96 W HN 0.034 nan 8.180 nan 0.000 0.563 97 K N 3.177 123.746 120.400 0.283 0.000 2.276 97 K HA -0.042 4.280 4.320 0.003 0.000 0.259 97 K C 0.673 177.370 176.600 0.162 0.000 1.001 97 K CA -0.523 55.866 56.287 0.171 0.000 0.927 97 K CB 0.535 33.124 32.500 0.148 0.000 0.969 97 K HN 0.493 nan 8.250 nan 0.000 0.490 98 E N 1.749 122.017 120.200 0.114 0.000 2.502 98 E HA -0.031 4.321 4.350 0.003 0.000 0.261 98 E C 0.651 177.306 176.600 0.092 0.000 0.974 98 E CA 0.878 57.336 56.400 0.097 0.000 0.936 98 E CB 0.248 29.994 29.700 0.076 0.000 0.926 98 E HN 0.864 nan 8.360 nan 0.000 0.459 99 G N 3.207 112.055 108.800 0.080 0.000 2.199 99 G HA2 -0.292 3.669 3.960 0.003 0.000 0.254 99 G HA3 -0.292 3.669 3.960 0.003 0.000 0.254 99 G C 0.663 175.578 174.900 0.026 0.000 0.982 99 G CA 0.300 45.440 45.100 0.066 0.000 0.632 99 G HN 0.523 nan 8.290 nan 0.000 0.529 100 E N 0.254 120.466 120.200 0.021 0.000 2.474 100 E HA 0.160 4.512 4.350 0.003 0.000 0.194 100 E C 1.080 177.448 176.600 -0.387 0.000 1.041 100 E CA 0.702 57.048 56.400 -0.090 0.000 0.874 100 E CB 0.551 30.303 29.700 0.087 0.000 0.914 100 E HN 0.442 nan 8.360 nan 0.000 0.498 101 S N 1.301 116.829 115.700 -0.286 0.000 2.430 101 S HA 0.249 4.721 4.470 0.003 0.000 0.289 101 S C -0.326 174.135 174.600 -0.232 0.000 1.143 101 S CA -0.495 57.465 58.200 -0.399 0.000 1.067 101 S CB 0.164 63.259 63.200 -0.175 0.000 0.964 101 S HN -0.099 nan 8.310 nan 0.000 0.485 102 K N 5.286 125.528 120.400 -0.263 0.000 2.579 102 K HA 0.356 4.678 4.320 0.003 0.000 0.225 102 K C -0.196 176.308 176.600 -0.159 0.000 0.992 102 K CA -0.413 55.776 56.287 -0.164 0.000 1.018 102 K CB 1.065 33.469 32.500 -0.159 0.000 1.249 102 K HN 0.542 nan 8.250 nan 0.000 0.489 103 M N 0.729 120.238 119.600 -0.153 0.000 2.313 103 M HA 0.172 4.653 4.480 0.003 0.000 0.273 103 M C -0.135 176.003 176.300 -0.270 0.000 1.049 103 M CA -0.080 55.109 55.300 -0.185 0.000 1.004 103 M CB -0.054 32.441 32.600 -0.173 0.000 1.461 103 M HN 0.399 nan 8.290 nan 0.000 0.514 104 c N 0.937 119.384 118.600 -0.254 0.000 2.667 104 c HA 0.633 5.205 4.570 0.003 0.000 0.323 104 c C 0.198 174.280 174.090 -0.013 0.000 1.214 104 c CA -0.745 55.357 56.329 -0.379 0.000 1.721 104 c CB 2.472 44.572 42.510 -0.684 0.000 2.275 104 c HN 0.391 nan 8.230 nan 0.000 0.491 105 Q N 0.415 120.255 119.800 0.066 0.000 2.348 105 Q HA 0.701 5.043 4.340 0.003 0.000 0.271 105 Q C -0.353 175.809 176.000 0.270 0.000 1.067 105 Q CA -0.313 55.571 55.803 0.135 0.000 0.839 105 Q CB 2.619 31.387 28.738 0.050 0.000 1.354 105 Q HN 0.965 nan 8.270 nan 0.000 0.447 106 G N 0.727 109.566 108.800 0.065 0.000 2.672 106 G HA2 0.563 4.524 3.960 0.003 0.000 0.292 106 G HA3 0.563 4.524 3.960 0.003 0.000 0.292 106 G C -1.030 173.935 174.900 0.108 0.000 1.375 106 G CA -0.797 44.310 45.100 0.011 0.000 0.890 106 G HN 0.410 nan 8.290 nan 0.000 0.476 107 L N 0.937 122.251 121.223 0.153 0.000 2.439 107 L HA 0.408 4.750 4.340 0.003 0.000 0.269 107 L C 1.058 178.223 176.870 0.492 0.000 1.179 107 L CA -0.467 54.585 54.840 0.353 0.000 0.828 107 L CB 1.085 43.316 42.059 0.287 0.000 1.106 107 L HN 0.659 nan 8.230 nan 0.000 0.467 108 T N -1.706 113.114 114.554 0.444 0.000 2.795 108 T HA 0.206 4.558 4.350 0.003 0.000 0.282 108 T C 0.668 175.246 174.700 -0.204 0.000 0.980 108 T CA -0.930 61.313 62.100 0.239 0.000 1.012 108 T CB 1.773 70.816 68.868 0.291 0.000 0.936 108 T HN 0.673 nan 8.240 nan 0.000 0.457 109 K N 1.678 121.699 120.400 -0.633 0.000 2.152 109 K HA -0.105 4.217 4.320 0.003 0.000 0.206 109 K C 1.166 177.229 176.600 -0.895 0.000 1.048 109 K CA 1.423 56.956 56.287 -1.256 0.000 0.933 109 K CB -0.155 31.686 32.500 -1.098 0.000 0.721 109 K HN 0.855 nan 8.250 nan 0.000 0.447 110 W N 0.663 121.779 121.300 -0.307 0.000 2.392 110 W HA -0.123 4.538 4.660 0.003 0.000 0.279 110 W C 1.738 178.165 176.519 -0.154 0.000 1.225 110 W CA 1.180 58.407 57.345 -0.197 0.000 1.233 110 W CB -0.207 29.178 29.460 -0.126 0.000 1.122 110 W HN 0.177 nan 8.180 nan 0.000 0.561 111 T N -3.028 111.545 114.554 0.033 0.000 3.243 111 T HA 0.181 4.533 4.350 0.003 0.000 0.264 111 T C 0.358 175.100 174.700 0.069 0.000 1.000 111 T CA -0.300 61.841 62.100 0.068 0.000 0.901 111 T CB -0.731 68.214 68.868 0.128 0.000 1.083 111 T HN 0.078 nan 8.240 nan 0.000 0.559 112 N N 1.444 120.043 118.700 -0.169 0.000 2.735 112 N HA -0.211 4.531 4.740 0.003 0.000 0.248 112 N C -0.185 175.212 175.510 -0.188 0.000 1.083 112 N CA 0.969 53.879 53.050 -0.235 0.000 0.703 112 N CB -2.376 36.127 38.487 0.027 0.000 1.005 112 N HN 0.789 nan 8.380 nan 0.000 0.550 113 F N -2.997 116.936 119.950 -0.030 0.000 3.058 113 F HA -0.313 4.216 4.527 0.003 0.000 0.295 113 F C 1.390 177.120 175.800 -0.116 0.000 0.875 113 F CA 0.607 58.568 58.000 -0.066 0.000 1.150 113 F CB -1.517 37.413 39.000 -0.116 0.000 1.175 113 F HN 0.436 nan 8.300 nan 0.000 0.599 114 H N -1.154 118.030 119.070 0.190 0.000 2.422 114 H HA 0.127 4.684 4.556 0.003 0.000 0.303 114 H C 1.003 176.430 175.328 0.165 0.000 1.033 114 H CA 0.764 56.906 56.048 0.157 0.000 1.335 114 H CB 0.252 30.048 29.762 0.057 0.000 1.458 114 H HN 0.152 nan 8.280 nan 0.000 0.556 115 D N 0.035 120.583 120.400 0.247 0.000 2.354 115 D HA 0.047 4.689 4.640 0.003 0.000 0.247 115 D C -0.021 176.492 176.300 0.355 0.000 1.138 115 D CA -0.018 54.044 54.000 0.103 0.000 0.958 115 D CB 0.929 41.773 40.800 0.075 0.000 1.144 115 D HN 0.110 nan 8.370 nan 0.000 0.458 116 W N 0.374 121.743 121.300 0.115 0.000 2.706 116 W HA 0.450 5.111 4.660 0.003 0.000 0.346 116 W C 0.139 176.704 176.519 0.077 0.000 1.071 116 W CA -0.713 56.694 57.345 0.103 0.000 1.206 116 W CB 0.110 29.620 29.460 0.084 0.000 1.413 116 W HN 0.158 nan 8.180 nan 0.000 0.542 117 N N 1.760 120.625 118.700 0.275 0.000 2.242 117 N HA 0.223 4.965 4.740 0.003 0.000 0.292 117 N C -1.011 174.487 175.510 -0.021 0.000 1.125 117 N CA -0.526 52.590 53.050 0.111 0.000 0.783 117 N CB 1.314 39.865 38.487 0.106 0.000 1.558 117 N HN 0.377 nan 8.380 nan 0.000 0.472 118 N N 2.970 121.652 118.700 -0.030 0.000 2.488 118 N HA 0.334 5.075 4.740 0.003 0.000 0.274 118 N C -0.160 175.261 175.510 -0.148 0.000 1.111 118 N CA -0.163 52.845 53.050 -0.069 0.000 0.974 118 N CB 0.932 39.383 38.487 -0.060 0.000 1.089 118 N HN 0.623 nan 8.380 nan 0.000 0.465 119 I N -2.469 118.018 120.570 -0.138 0.000 3.343 119 I HA 0.492 4.664 4.170 0.003 0.000 0.315 119 I C -0.532 175.608 176.117 0.038 0.000 1.153 119 I CA -1.310 59.899 61.300 -0.151 0.000 0.952 119 I CB 1.613 39.337 38.000 -0.460 0.000 1.287 119 I HN 0.236 nan 8.210 nan 0.000 0.472 120 N N 1.601 120.357 118.700 0.094 0.000 2.438 120 N HA 0.088 4.830 4.740 0.003 0.000 0.267 120 N C 0.687 176.391 175.510 0.323 0.000 1.222 120 N CA -0.056 53.083 53.050 0.148 0.000 0.930 120 N CB 0.484 39.052 38.487 0.135 0.000 1.083 120 N HN 0.747 nan 8.380 nan 0.000 0.476 121 c N 2.669 121.357 118.600 0.147 0.000 2.403 121 c HA -0.104 4.468 4.570 0.003 0.000 0.282 121 c C 1.942 176.096 174.090 0.108 0.000 1.297 121 c CA 0.614 56.921 56.329 -0.037 0.000 1.785 121 c CB -0.892 41.449 42.510 -0.283 0.000 1.963 121 c HN 0.770 nan 8.230 nan 0.000 0.507 122 E N 0.138 120.463 120.200 0.209 0.000 2.481 122 E HA -0.016 4.336 4.350 0.003 0.000 0.195 122 E C 0.025 176.754 176.600 0.215 0.000 1.047 122 E CA -0.003 56.526 56.400 0.215 0.000 0.867 122 E CB 0.021 29.823 29.700 0.170 0.000 0.858 122 E HN 0.653 nan 8.360 nan 0.000 0.513 123 D N 0.129 120.701 120.400 0.287 0.000 2.368 123 D HA 0.096 4.737 4.640 0.003 0.000 0.240 123 D C -0.584 175.771 176.300 0.092 0.000 1.169 123 D CA 0.249 54.333 54.000 0.139 0.000 0.906 123 D CB 0.729 41.636 40.800 0.177 0.000 1.187 123 D HN -0.072 nan 8.370 nan 0.000 0.435 124 L N 2.806 123.864 121.223 -0.275 0.000 2.272 124 L HA 0.466 4.808 4.340 0.003 0.000 0.289 124 L C -0.970 175.498 176.870 -0.669 0.000 1.032 124 L CA -0.630 54.071 54.840 -0.231 0.000 0.810 124 L CB 0.357 42.327 42.059 -0.149 0.000 1.205 124 L HN 0.381 nan 8.230 nan 0.000 0.422 125 Y N 2.775 123.079 120.300 0.005 0.000 2.597 125 Y HA 0.481 5.033 4.550 0.004 0.000 0.340 125 Y C -2.375 173.495 175.900 -0.050 0.000 1.097 125 Y CA -2.212 55.758 58.100 -0.217 0.000 1.037 125 Y CB 1.937 39.996 38.460 -0.667 0.000 1.305 125 Y HN 0.378 nan 8.280 nan 0.000 0.463 126 P HA 0.361 nan 4.420 nan 0.000 0.275 126 P C -1.059 176.320 177.300 0.132 0.000 1.266 126 P CA 0.155 63.150 63.100 -0.175 0.000 0.793 126 P CB 1.181 32.374 31.700 -0.844 0.000 1.074 127 F N -3.312 116.592 119.950 -0.077 0.000 2.831 127 F HA 0.691 5.219 4.527 0.003 0.000 0.318 127 F C -1.770 174.045 175.800 0.026 0.000 1.174 127 F CA -1.307 56.708 58.000 0.026 0.000 0.918 127 F CB 0.683 39.739 39.000 0.093 0.000 1.364 127 F HN -0.000 nan 8.300 nan 0.000 0.475 128 V N 0.938 120.990 119.914 0.230 0.000 2.638 128 V HA 0.513 4.635 4.120 0.003 0.000 0.306 128 V C -0.703 175.533 176.094 0.237 0.000 1.052 128 V CA -0.749 61.619 62.300 0.114 0.000 0.885 128 V CB 1.472 33.349 31.823 0.090 0.000 0.999 128 V HN 1.069 nan 8.190 nan 0.000 0.424 129 c N 3.901 122.622 118.600 0.201 0.000 2.358 129 c HA 0.823 5.395 4.570 0.003 0.000 0.354 129 c C 0.065 174.376 174.090 0.368 0.000 1.183 129 c CA -0.707 55.820 56.329 0.329 0.000 2.150 129 c CB 1.316 44.093 42.510 0.445 0.000 2.361 129 c HN 0.976 nan 8.230 nan 0.000 0.535 130 K N 1.279 121.908 120.400 0.381 0.000 2.523 130 K HA 0.720 5.042 4.320 0.003 0.000 0.257 130 K C -1.596 175.185 176.600 0.301 0.000 0.932 130 K CA -0.345 56.040 56.287 0.164 0.000 0.812 130 K CB 1.669 34.111 32.500 -0.097 0.000 1.326 130 K HN 0.756 nan 8.250 nan 0.000 0.433 131 F N -0.843 119.126 119.950 0.033 0.000 2.686 131 F HA 0.485 5.015 4.527 0.003 0.000 0.311 131 F C -1.084 174.712 175.800 -0.006 0.000 1.128 131 F CA -0.999 57.006 58.000 0.010 0.000 0.946 131 F CB 1.534 40.461 39.000 -0.122 0.000 1.336 131 F HN 0.308 nan 8.300 nan 0.000 0.457 132 S N 1.699 117.464 115.700 0.110 0.000 2.513 132 S HA 0.756 5.228 4.470 0.003 0.000 0.276 132 S C 0.027 174.534 174.600 -0.155 0.000 1.254 132 S CA 0.066 58.125 58.200 -0.235 0.000 1.053 132 S CB 0.344 63.456 63.200 -0.148 0.000 0.958 132 S HN 1.139 nan 8.310 nan 0.000 0.491 133 A N 0.000 122.618 122.820 -0.337 0.000 2.254 133 A HA 0.000 4.322 4.320 0.003 0.000 0.244 133 A CA 0.000 51.931 52.037 -0.176 0.000 0.836 133 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486