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 1wsi_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGXAGHPENE RCNELARAAA MNPTLEDTGY DATA SEQUENCE QVE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.889 176.870 0.032 0.000 1.165 2 L CA 0.000 54.858 54.840 0.030 0.000 0.813 2 L CB 0.000 42.077 42.059 0.031 0.000 0.961 3 K N 3.613 124.029 120.400 0.026 0.000 2.466 3 K HA -0.017 4.310 4.320 0.013 0.000 0.278 3 K C 0.121 176.728 176.600 0.012 0.000 1.048 3 K CA 0.330 56.625 56.287 0.014 0.000 1.088 3 K CB 0.365 32.824 32.500 -0.068 0.000 0.884 3 K HN 0.240 nan 8.250 nan 0.000 0.478 4 Q N 2.661 122.499 119.800 0.064 0.000 2.271 4 Q HA 0.455 4.802 4.340 0.013 0.000 0.258 4 Q C -0.845 175.203 176.000 0.081 0.000 0.936 4 Q CA -0.996 54.831 55.803 0.040 0.000 0.909 4 Q CB 1.851 30.609 28.738 0.033 0.000 1.253 4 Q HN 0.213 nan 8.270 nan 0.000 0.440 5 V N 1.503 121.408 119.914 -0.015 0.000 3.102 5 V HA 0.432 4.559 4.120 0.013 0.000 0.312 5 V C -1.030 174.992 176.094 -0.121 0.000 1.135 5 V CA -0.965 61.325 62.300 -0.018 0.000 1.022 5 V CB 2.433 34.210 31.823 -0.076 0.000 1.056 5 V HN 0.819 nan 8.190 nan 0.000 0.436 6 E N 1.902 122.020 120.200 -0.136 0.000 2.210 6 E HA 0.713 5.070 4.350 0.013 0.000 0.266 6 E C -1.289 175.059 176.600 -0.420 0.000 0.883 6 E CA -0.214 56.000 56.400 -0.311 0.000 0.761 6 E CB 2.404 31.956 29.700 -0.247 0.000 1.156 6 E HN 0.509 nan 8.360 nan 0.000 0.412 7 I N 3.007 123.205 120.570 -0.620 0.000 2.509 7 I HA 0.476 4.653 4.170 0.013 0.000 0.293 7 I C -1.086 174.587 176.117 -0.741 0.000 1.020 7 I CA -0.884 60.111 61.300 -0.508 0.000 1.088 7 I CB 1.049 38.844 38.000 -0.342 0.000 1.267 7 I HN 0.393 nan 8.210 nan 0.000 0.430 8 F N 2.901 122.833 119.950 -0.031 0.000 2.529 8 F HA 0.623 5.156 4.527 0.010 0.000 0.320 8 F C 0.320 176.143 175.800 0.038 0.000 1.118 8 F CA -0.598 57.395 58.000 -0.011 0.000 0.915 8 F CB 2.325 41.328 39.000 0.006 0.000 1.161 8 F HN 0.365 nan 8.300 nan 0.000 0.445 9 T N -1.045 113.639 114.554 0.217 0.000 2.864 9 T HA 0.761 5.118 4.350 0.013 0.000 0.299 9 T C -1.863 172.950 174.700 0.188 0.000 1.166 9 T CA -0.665 61.543 62.100 0.181 0.000 1.007 9 T CB 2.700 71.640 68.868 0.120 0.000 1.219 9 T HN 0.504 nan 8.240 nan 0.000 0.506 10 D N -0.957 119.552 120.400 0.183 0.000 2.745 10 D HA 0.532 5.179 4.640 0.013 0.000 0.221 10 D C -0.544 175.859 176.300 0.170 0.000 1.237 10 D CA -0.137 53.963 54.000 0.167 0.000 0.781 10 D CB 1.977 42.866 40.800 0.148 0.000 1.575 10 D HN 1.033 nan 8.370 nan 0.000 0.482 11 G N 0.190 109.077 108.800 0.144 0.000 2.454 11 G HA2 0.608 4.575 3.960 0.013 0.000 0.329 11 G HA3 0.608 4.575 3.960 0.013 0.000 0.329 11 G C -1.120 173.839 174.900 0.099 0.000 1.177 11 G CA -0.515 44.665 45.100 0.133 0.000 0.951 11 G HN 0.314 nan 8.290 nan 0.000 0.485 12 S N -1.224 114.525 115.700 0.082 0.000 2.543 12 S HA 0.559 5.036 4.470 0.013 0.000 0.271 12 S C -1.462 173.158 174.600 0.034 0.000 1.148 12 S CA -0.599 57.633 58.200 0.054 0.000 0.914 12 S CB 1.261 64.494 63.200 0.054 0.000 1.096 12 S HN 1.147 nan 8.310 nan 0.000 0.471 13 C N 5.777 125.086 119.300 0.015 0.000 2.686 13 C HA 0.528 4.996 4.460 0.013 0.000 0.318 13 C C 1.143 176.132 174.990 -0.002 0.000 1.160 13 C CA -0.646 58.370 59.018 -0.003 0.000 1.396 13 C CB 0.474 28.193 27.740 -0.035 0.000 1.924 13 C HN 1.036 nan 8.230 nan 0.000 0.471 14 L N 3.680 124.901 121.223 -0.003 0.000 2.395 14 L HA 0.265 4.613 4.340 0.013 0.000 0.218 14 L C 1.406 178.274 176.870 -0.003 0.000 1.130 14 L CA 1.251 56.091 54.840 0.000 0.000 0.826 14 L CB -0.547 41.513 42.059 0.002 0.000 0.941 14 L HN 0.881 nan 8.230 nan 0.000 0.451 15 G N -1.137 107.655 108.800 -0.013 0.000 3.021 15 G HA2 0.333 4.300 3.960 0.013 0.000 0.290 15 G HA3 0.333 4.300 3.960 0.013 0.000 0.290 15 G C -1.470 173.413 174.900 -0.028 0.000 1.291 15 G CA -0.351 44.741 45.100 -0.013 0.000 0.834 15 G HN -0.020 nan 8.290 nan 0.000 0.564 16 N N 0.909 119.595 118.700 -0.023 0.000 2.751 16 N HA 0.346 5.094 4.740 0.013 0.000 0.234 16 N C -2.406 173.102 175.510 -0.003 0.000 1.403 16 N CA -0.835 52.197 53.050 -0.031 0.000 0.747 16 N CB 1.138 39.616 38.487 -0.015 0.000 1.326 16 N HN 0.501 nan 8.380 nan 0.000 0.532 17 P HA 0.816 nan 4.420 nan 0.000 0.279 17 P C 0.032 177.301 177.300 -0.052 0.000 1.276 17 P CA -0.296 62.747 63.100 -0.094 0.000 0.801 17 P CB 1.548 33.174 31.700 -0.122 0.000 1.127 18 G N -1.016 107.737 108.800 -0.079 0.000 2.321 18 G HA2 0.367 4.334 3.960 0.013 0.000 0.296 18 G HA3 0.367 4.334 3.960 0.013 0.000 0.296 18 G C -3.422 171.461 174.900 -0.028 0.000 1.287 18 G CA -0.851 44.231 45.100 -0.030 0.000 0.846 18 G HN 0.294 nan 8.290 nan 0.000 0.508 19 P HA 0.440 nan 4.420 nan 0.000 0.267 19 P C 0.308 177.617 177.300 0.016 0.000 1.205 19 P CA 0.713 63.822 63.100 0.015 0.000 0.765 19 P CB 1.277 32.984 31.700 0.011 0.000 0.828 20 G N 1.372 110.201 108.800 0.049 0.000 2.725 20 G HA2 0.762 4.729 3.960 0.013 0.000 0.288 20 G HA3 0.762 4.729 3.960 0.013 0.000 0.288 20 G C -1.180 173.791 174.900 0.118 0.000 1.399 20 G CA -0.837 44.297 45.100 0.055 0.000 0.859 20 G HN 0.630 nan 8.290 nan 0.000 0.479 21 G N -1.686 107.177 108.800 0.105 0.000 2.660 21 G HA2 0.724 4.692 3.960 0.013 0.000 0.290 21 G HA3 0.724 4.692 3.960 0.013 0.000 0.290 21 G C -1.687 173.298 174.900 0.143 0.000 1.432 21 G CA -0.511 44.646 45.100 0.096 0.000 0.807 21 G HN 1.365 nan 8.290 nan 0.000 0.485 22 Y N -1.424 118.963 120.300 0.146 0.000 2.570 22 Y HA 0.864 5.422 4.550 0.013 0.000 0.345 22 Y C 0.028 176.001 175.900 0.121 0.000 1.014 22 Y CA -1.878 56.291 58.100 0.116 0.000 1.063 22 Y CB 1.957 40.484 38.460 0.111 0.000 1.272 22 Y HN 0.897 nan 8.280 nan 0.000 0.477 23 G N 0.546 109.577 108.800 0.385 0.000 2.687 23 G HA2 0.768 4.735 3.960 0.013 0.000 0.301 23 G HA3 0.768 4.735 3.960 0.013 0.000 0.301 23 G C -1.934 173.164 174.900 0.329 0.000 1.416 23 G CA -0.573 44.707 45.100 0.300 0.000 1.005 23 G HN 1.177 nan 8.290 nan 0.000 0.509 24 A N 1.722 124.763 122.820 0.368 0.000 2.572 24 A HA 0.870 5.198 4.320 0.013 0.000 0.295 24 A C -1.249 176.567 177.584 0.387 0.000 1.072 24 A CA -0.592 51.644 52.037 0.332 0.000 0.691 24 A CB 1.407 20.558 19.000 0.252 0.000 1.291 24 A HN 0.726 nan 8.150 nan 0.000 0.404 25 I N 1.504 122.278 120.570 0.340 0.000 2.499 25 I HA 0.362 4.540 4.170 0.013 0.000 0.288 25 I C -1.362 174.930 176.117 0.293 0.000 1.048 25 I CA -0.686 60.806 61.300 0.319 0.000 1.062 25 I CB 2.018 40.196 38.000 0.295 0.000 1.238 25 I HN 0.554 nan 8.210 nan 0.000 0.426 26 L N 7.322 128.715 121.223 0.283 0.000 2.298 26 L HA 0.523 4.871 4.340 0.013 0.000 0.284 26 L C -0.538 176.426 176.870 0.156 0.000 1.013 26 L CA -0.087 54.872 54.840 0.197 0.000 0.824 26 L CB 0.908 43.147 42.059 0.299 0.000 1.221 26 L HN 0.517 nan 8.230 nan 0.000 0.418 27 R N 4.376 124.951 120.500 0.125 0.000 2.437 27 R HA 0.346 4.694 4.340 0.013 0.000 0.310 27 R C -2.077 174.313 176.300 0.150 0.000 0.955 27 R CA -0.659 55.523 56.100 0.136 0.000 0.851 27 R CB 1.480 31.883 30.300 0.172 0.000 1.161 27 R HN 0.685 nan 8.270 nan 0.000 0.446 28 Y N 4.071 124.377 120.300 0.011 0.000 2.331 28 Y HA 0.231 4.788 4.550 0.012 0.000 0.326 28 Y C -0.215 175.686 175.900 0.002 0.000 1.020 28 Y CA -1.086 57.012 58.100 -0.004 0.000 1.136 28 Y CB 0.902 39.357 38.460 -0.009 0.000 1.157 28 Y HN 0.825 nan 8.280 nan 0.000 0.444 29 R N 4.566 124.741 120.500 -0.542 0.000 3.264 29 R HA -0.175 4.172 4.340 0.013 0.000 0.251 29 R C 1.090 177.225 176.300 -0.275 0.000 0.971 29 R CA 1.532 57.313 56.100 -0.531 0.000 0.658 29 R CB -1.400 28.333 30.300 -0.945 0.000 1.095 29 R HN 1.771 nan 8.270 nan 0.000 0.443 30 G N -0.827 107.891 108.800 -0.137 0.000 2.507 30 G HA2 -0.469 3.499 3.960 0.013 0.000 0.240 30 G HA3 -0.469 3.499 3.960 0.013 0.000 0.240 30 G C 0.399 175.274 174.900 -0.041 0.000 1.119 30 G CA 0.527 45.587 45.100 -0.067 0.000 0.664 30 G HN 0.662 nan 8.290 nan 0.000 0.516 31 R N 1.786 122.247 120.500 -0.065 0.000 2.756 31 R HA 0.428 4.775 4.340 0.013 0.000 0.264 31 R C -0.059 176.263 176.300 0.038 0.000 1.026 31 R CA 0.654 56.749 56.100 -0.007 0.000 1.121 31 R CB 0.230 30.541 30.300 0.018 0.000 0.999 31 R HN 0.506 nan 8.270 nan 0.000 0.449 32 E N 2.239 122.459 120.200 0.033 0.000 2.293 32 E HA 0.306 4.664 4.350 0.013 0.000 0.270 32 E C -1.470 175.132 176.600 0.002 0.000 0.879 32 E CA -0.766 55.658 56.400 0.039 0.000 0.756 32 E CB 1.514 31.231 29.700 0.028 0.000 1.208 32 E HN 0.440 nan 8.360 nan 0.000 0.428 33 K N 1.983 122.378 120.400 -0.009 0.000 2.471 33 K HA 0.401 4.729 4.320 0.013 0.000 0.252 33 K C -1.294 175.155 176.600 -0.251 0.000 0.938 33 K CA -0.685 55.507 56.287 -0.157 0.000 0.796 33 K CB 2.335 34.755 32.500 -0.132 0.000 1.161 33 K HN 0.391 nan 8.250 nan 0.000 0.425 34 T N 2.396 116.711 114.554 -0.399 0.000 2.888 34 T HA 0.637 4.994 4.350 0.013 0.000 0.284 34 T C -0.977 173.412 174.700 -0.518 0.000 1.017 34 T CA -0.465 61.468 62.100 -0.278 0.000 1.022 34 T CB 0.472 69.280 68.868 -0.100 0.000 1.013 34 T HN 0.261 nan 8.240 nan 0.000 0.465 35 F N 1.343 121.366 119.950 0.121 0.000 2.569 35 F HA 0.671 5.205 4.527 0.012 0.000 0.312 35 F C 0.270 176.195 175.800 0.209 0.000 1.109 35 F CA -0.754 57.356 58.000 0.183 0.000 0.919 35 F CB 2.263 41.410 39.000 0.245 0.000 1.211 35 F HN 0.638 nan 8.300 nan 0.000 0.446 36 S N 1.578 117.426 115.700 0.247 0.000 2.565 36 S HA 0.957 5.434 4.470 0.013 0.000 0.274 36 S C -1.503 172.850 174.600 -0.412 0.000 1.144 36 S CA -0.549 57.547 58.200 -0.173 0.000 0.849 36 S CB 1.754 64.906 63.200 -0.081 0.000 1.103 36 S HN 1.605 nan 8.310 nan 0.000 0.455 37 A N 0.513 122.851 122.820 -0.803 0.000 2.594 37 A HA 0.880 5.208 4.320 0.013 0.000 0.296 37 A C -0.248 177.047 177.584 -0.482 0.000 1.056 37 A CA -0.328 51.379 52.037 -0.549 0.000 0.693 37 A CB 0.843 19.593 19.000 -0.418 0.000 1.278 37 A HN 1.975 nan 8.150 nan 0.000 0.408 38 G N -0.048 108.503 108.800 -0.416 0.000 2.452 38 G HA2 0.639 4.607 3.960 0.013 0.000 0.324 38 G HA3 0.639 4.607 3.960 0.013 0.000 0.324 38 G C -1.476 173.157 174.900 -0.444 0.000 1.214 38 G CA -0.395 44.548 45.100 -0.263 0.000 0.947 38 G HN 0.527 nan 8.290 nan 0.000 0.478 39 Y N 0.115 120.393 120.300 -0.036 0.000 2.446 39 Y HA 0.341 4.899 4.550 0.013 0.000 0.345 39 Y C 1.817 177.707 175.900 -0.018 0.000 0.984 39 Y CA -0.439 57.653 58.100 -0.013 0.000 1.058 39 Y CB 2.377 40.839 38.460 0.003 0.000 1.220 39 Y HN 0.674 nan 8.280 nan 0.000 0.455 40 T N -1.146 113.476 114.554 0.112 0.000 2.833 40 T HA -0.101 4.257 4.350 0.013 0.000 0.269 40 T C 0.698 175.437 174.700 0.066 0.000 1.054 40 T CA 1.076 63.216 62.100 0.066 0.000 1.135 40 T CB 0.001 68.901 68.868 0.052 0.000 0.869 40 T HN 0.494 nan 8.240 nan 0.000 0.466 41 R N 0.084 120.635 120.500 0.085 0.000 2.605 41 R HA 0.544 4.891 4.340 0.013 0.000 0.291 41 R C -1.017 175.241 176.300 -0.069 0.000 1.226 41 R CA -0.050 56.070 56.100 0.033 0.000 0.981 41 R CB 1.649 32.008 30.300 0.097 0.000 1.215 41 R HN 0.223 nan 8.270 nan 0.000 0.428 42 T N 0.683 115.097 114.554 -0.234 0.000 2.626 42 T HA 0.605 4.962 4.350 0.013 0.000 0.299 42 T C -1.313 173.070 174.700 -0.529 0.000 1.181 42 T CA -0.008 61.802 62.100 -0.484 0.000 1.053 42 T CB 1.260 69.976 68.868 -0.253 0.000 1.566 42 T HN 0.588 nan 8.240 nan 0.000 0.486 43 T N -0.072 114.200 114.554 -0.470 0.000 2.916 43 T HA 0.434 4.792 4.350 0.013 0.000 0.292 43 T C 0.778 175.369 174.700 -0.181 0.000 1.055 43 T CA -0.619 61.294 62.100 -0.312 0.000 1.009 43 T CB 1.593 70.276 68.868 -0.309 0.000 1.118 43 T HN 0.529 nan 8.240 nan 0.000 0.497 44 N N 1.174 119.804 118.700 -0.118 0.000 2.223 44 N HA -0.123 4.624 4.740 0.013 0.000 0.185 44 N C 1.461 176.934 175.510 -0.061 0.000 1.016 44 N CA 1.869 54.885 53.050 -0.056 0.000 0.863 44 N CB -0.516 37.959 38.487 -0.020 0.000 0.983 44 N HN 0.697 nan 8.380 nan 0.000 0.429 45 N N -0.418 118.193 118.700 -0.149 0.000 2.084 45 N HA -0.085 4.663 4.740 0.013 0.000 0.190 45 N C 1.661 177.104 175.510 -0.112 0.000 1.030 45 N CA 0.876 53.791 53.050 -0.224 0.000 0.849 45 N CB -0.045 37.993 38.487 -0.750 0.000 1.012 45 N HN 0.259 nan 8.380 nan 0.000 0.423 46 R N 0.280 120.688 120.500 -0.153 0.000 2.096 46 R HA -0.006 4.342 4.340 0.013 0.000 0.235 46 R C 2.110 178.337 176.300 -0.121 0.000 1.127 46 R CA 1.046 57.064 56.100 -0.137 0.000 0.968 46 R CB -0.119 30.082 30.300 -0.164 0.000 0.861 46 R HN 0.255 nan 8.270 nan 0.000 0.440 47 M N 0.078 119.630 119.600 -0.079 0.000 2.175 47 M HA -0.054 4.434 4.480 0.013 0.000 0.264 47 M C 2.403 178.730 176.300 0.045 0.000 1.063 47 M CA 1.359 56.669 55.300 0.017 0.000 1.119 47 M CB -0.931 31.714 32.600 0.075 0.000 1.377 47 M HN 0.181 nan 8.290 nan 0.000 0.415 48 A N 0.324 123.169 122.820 0.043 0.000 1.902 48 A HA -0.119 4.209 4.320 0.013 0.000 0.217 48 A C 2.320 179.922 177.584 0.030 0.000 1.181 48 A CA 1.253 53.340 52.037 0.082 0.000 0.623 48 A CB -0.836 18.247 19.000 0.138 0.000 0.818 48 A HN 0.458 nan 8.150 nan 0.000 0.443 49 L N -1.960 119.235 121.223 -0.047 0.000 2.027 49 L HA -0.182 4.166 4.340 0.013 0.000 0.206 49 L C 2.756 179.526 176.870 -0.166 0.000 1.074 49 L CA 1.651 56.400 54.840 -0.151 0.000 0.745 49 L CB -0.421 41.453 42.059 -0.309 0.000 0.898 49 L HN 0.414 nan 8.230 nan 0.000 0.433 50 M N 0.050 119.526 119.600 -0.207 0.000 2.108 50 M HA -0.188 4.300 4.480 0.013 0.000 0.261 50 M C 2.324 178.308 176.300 -0.528 0.000 1.066 50 M CA 2.080 57.165 55.300 -0.358 0.000 1.107 50 M CB -0.513 31.864 32.600 -0.371 0.000 1.356 50 M HN 0.229 nan 8.290 nan 0.000 0.406 51 A N -0.473 122.124 122.820 -0.372 0.000 1.892 51 A HA -0.097 4.230 4.320 0.013 0.000 0.218 51 A C 2.351 179.817 177.584 -0.197 0.000 1.188 51 A CA 2.440 54.324 52.037 -0.255 0.000 0.631 51 A CB -1.477 17.550 19.000 0.046 0.000 0.822 51 A HN 0.621 nan 8.150 nan 0.000 0.447 52 A N -0.375 122.383 122.820 -0.103 0.000 1.898 52 A HA -0.015 4.313 4.320 0.013 0.000 0.216 52 A C 2.145 179.650 177.584 -0.130 0.000 1.181 52 A CA 1.395 53.394 52.037 -0.062 0.000 0.620 52 A CB -0.578 18.486 19.000 0.107 0.000 0.819 52 A HN 0.496 nan 8.150 nan 0.000 0.442 53 I N -0.416 120.064 120.570 -0.150 0.000 2.127 53 I HA -0.240 3.937 4.170 0.013 0.000 0.241 53 I C 2.386 178.363 176.117 -0.233 0.000 1.075 53 I CA 1.340 62.550 61.300 -0.151 0.000 1.334 53 I CB -0.386 37.522 38.000 -0.153 0.000 1.040 53 I HN 0.157 nan 8.210 nan 0.000 0.405 54 V N 1.014 120.712 119.914 -0.360 0.000 2.295 54 V HA -0.314 3.814 4.120 0.013 0.000 0.246 54 V C 2.697 178.386 176.094 -0.676 0.000 1.049 54 V CA 2.085 64.105 62.300 -0.466 0.000 1.024 54 V CB -1.032 30.470 31.823 -0.534 0.000 0.648 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 A N -0.395 122.031 122.820 -0.657 0.000 1.902 55 A HA -0.146 4.181 4.320 0.013 0.000 0.217 55 A C 2.215 179.579 177.584 -0.367 0.000 1.181 55 A CA 1.782 53.444 52.037 -0.625 0.000 0.623 55 A CB -0.517 18.301 19.000 -0.303 0.000 0.818 55 A HN 0.504 nan 8.150 nan 0.000 0.443 56 L N -0.722 120.340 121.223 -0.269 0.000 2.056 56 L HA -0.167 4.181 4.340 0.013 0.000 0.207 56 L C 2.410 179.226 176.870 -0.090 0.000 1.078 56 L CA 1.469 56.201 54.840 -0.180 0.000 0.749 56 L CB -0.567 41.440 42.059 -0.086 0.000 0.901 56 L HN 0.457 nan 8.230 nan 0.000 0.433 57 E N 0.128 120.263 120.200 -0.108 0.000 2.418 57 E HA -0.117 4.240 4.350 0.013 0.000 0.197 57 E C 2.064 178.631 176.600 -0.055 0.000 1.026 57 E CA 0.698 57.066 56.400 -0.053 0.000 0.862 57 E CB -0.017 29.642 29.700 -0.068 0.000 0.799 57 E HN 0.471 nan 8.360 nan 0.000 0.518 58 A N 0.963 123.716 122.820 -0.111 0.000 2.119 58 A HA 0.015 4.343 4.320 0.013 0.000 0.216 58 A C 1.098 178.681 177.584 -0.002 0.000 1.152 58 A CA 0.157 52.180 52.037 -0.022 0.000 0.708 58 A CB -0.185 18.839 19.000 0.041 0.000 0.805 58 A HN 0.087 nan 8.150 nan 0.000 0.460 59 L N 0.267 121.466 121.223 -0.040 0.000 2.416 59 L HA 0.136 4.484 4.340 0.013 0.000 0.272 59 L C 0.845 177.720 176.870 0.007 0.000 1.161 59 L CA -0.395 54.417 54.840 -0.046 0.000 0.845 59 L CB 0.590 42.556 42.059 -0.155 0.000 1.119 59 L HN 0.079 nan 8.230 nan 0.000 0.464 60 K N 2.893 123.276 120.400 -0.030 0.000 2.373 60 K HA 0.171 4.499 4.320 0.013 0.000 0.202 60 K C -0.124 176.428 176.600 -0.080 0.000 1.025 60 K CA 0.144 56.404 56.287 -0.044 0.000 1.115 60 K CB 0.403 32.877 32.500 -0.045 0.000 0.858 60 K HN 0.771 nan 8.250 nan 0.000 0.525 61 E N -1.299 118.859 120.200 -0.069 0.000 2.429 61 E HA 0.224 4.581 4.350 0.013 0.000 0.280 61 E C -1.318 175.253 176.600 -0.049 0.000 1.068 61 E CA -0.838 55.479 56.400 -0.139 0.000 0.837 61 E CB 0.515 30.162 29.700 -0.088 0.000 1.357 61 E HN 0.067 nan 8.360 nan 0.000 0.455 62 H N -0.436 118.669 119.070 0.058 0.000 2.975 62 H HA 0.301 4.864 4.556 0.012 0.000 0.303 62 H C -0.553 174.867 175.328 0.153 0.000 1.023 62 H CA 0.165 56.273 56.048 0.099 0.000 1.473 62 H CB 0.388 30.150 29.762 -0.001 0.000 1.498 62 H HN 0.373 nan 8.280 nan 0.000 0.549 63 C N 2.612 122.161 119.300 0.416 0.000 2.848 63 C HA 0.284 4.752 4.460 0.013 0.000 0.317 63 C C -0.064 174.960 174.990 0.058 0.000 1.260 63 C CA -1.047 58.035 59.018 0.106 0.000 1.656 63 C CB 1.482 29.161 27.740 -0.101 0.000 2.174 63 C HN 0.880 nan 8.230 nan 0.000 0.479 64 E N 0.746 120.939 120.200 -0.011 0.000 2.146 64 E HA 0.632 4.990 4.350 0.013 0.000 0.282 64 E C -1.384 175.149 176.600 -0.111 0.000 0.989 64 E CA -0.339 56.037 56.400 -0.040 0.000 0.799 64 E CB 0.894 30.577 29.700 -0.029 0.000 1.088 64 E HN 0.369 nan 8.360 nan 0.000 0.397 65 V N 5.034 124.846 119.914 -0.169 0.000 2.604 65 V HA 0.342 4.470 4.120 0.013 0.000 0.305 65 V C -0.256 175.643 176.094 -0.324 0.000 1.043 65 V CA -0.933 61.207 62.300 -0.266 0.000 0.888 65 V CB 1.735 33.346 31.823 -0.353 0.000 0.995 65 V HN 0.829 nan 8.190 nan 0.000 0.429 66 I N 5.511 125.879 120.570 -0.336 0.000 2.330 66 I HA 0.484 4.662 4.170 0.013 0.000 0.286 66 I C -0.924 174.893 176.117 -0.501 0.000 1.025 66 I CA -0.440 60.639 61.300 -0.369 0.000 1.197 66 I CB 0.639 38.472 38.000 -0.278 0.000 1.358 66 I HN 0.584 nan 8.210 nan 0.000 0.467 67 L N 7.301 128.161 121.223 -0.606 0.000 2.276 67 L HA 0.408 4.756 4.340 0.013 0.000 0.286 67 L C -0.154 176.444 176.870 -0.454 0.000 1.024 67 L CA -0.185 54.273 54.840 -0.637 0.000 0.826 67 L CB 1.464 42.941 42.059 -0.971 0.000 1.211 67 L HN 0.584 nan 8.230 nan 0.000 0.422 68 S N 3.399 118.883 115.700 -0.361 0.000 2.457 68 S HA 0.609 5.087 4.470 0.013 0.000 0.289 68 S C -0.415 174.208 174.600 0.039 0.000 1.163 68 S CA -0.236 57.874 58.200 -0.151 0.000 1.078 68 S CB 1.088 64.232 63.200 -0.093 0.000 0.987 68 S HN 0.723 nan 8.310 nan 0.000 0.482 69 T N 1.947 116.581 114.554 0.132 0.000 2.894 69 T HA 0.400 4.758 4.350 0.013 0.000 0.309 69 T C -0.815 174.070 174.700 0.309 0.000 1.208 69 T CA -0.632 61.616 62.100 0.248 0.000 1.016 69 T CB 1.406 70.479 68.868 0.342 0.000 1.192 69 T HN 0.724 nan 8.240 nan 0.000 0.491 70 D N 1.214 121.776 120.400 0.269 0.000 2.431 70 D HA 0.141 4.788 4.640 0.013 0.000 0.213 70 D C 0.459 176.893 176.300 0.224 0.000 1.130 70 D CA -0.260 53.887 54.000 0.246 0.000 0.834 70 D CB 0.315 41.227 40.800 0.186 0.000 0.985 70 D HN 0.295 nan 8.370 nan 0.000 0.504 71 S N 0.789 116.641 115.700 0.254 0.000 2.481 71 S HA 0.017 4.494 4.470 0.013 0.000 0.276 71 S C 1.011 175.701 174.600 0.149 0.000 1.247 71 S CA -0.353 57.975 58.200 0.213 0.000 1.053 71 S CB 1.516 64.862 63.200 0.243 0.000 0.925 71 S HN 0.232 nan 8.310 nan 0.000 0.491 72 Q N 4.014 123.877 119.800 0.104 0.000 2.245 72 Q HA -0.107 4.240 4.340 0.013 0.000 0.201 72 Q C 1.187 177.183 176.000 -0.006 0.000 0.955 72 Q CA 1.073 56.869 55.803 -0.011 0.000 0.870 72 Q CB -0.145 28.606 28.738 0.023 0.000 0.945 72 Q HN 0.989 nan 8.270 nan 0.000 0.461 73 Y N 0.060 120.385 120.300 0.042 0.000 2.200 73 Y HA -0.184 4.373 4.550 0.013 0.000 0.290 73 Y C 1.873 177.885 175.900 0.186 0.000 1.137 73 Y CA 1.409 59.609 58.100 0.167 0.000 1.163 73 Y CB -0.256 38.354 38.460 0.250 0.000 0.988 73 Y HN -0.076 nan 8.280 nan 0.000 0.518 74 V N 0.957 120.936 119.914 0.109 0.000 2.358 74 V HA -0.272 3.856 4.120 0.013 0.000 0.246 74 V C 2.539 178.506 176.094 -0.212 0.000 1.047 74 V CA 2.138 64.484 62.300 0.077 0.000 1.035 74 V CB -0.740 31.191 31.823 0.180 0.000 0.658 74 V HN 0.339 nan 8.190 nan 0.000 0.452 75 R N -0.058 120.118 120.500 -0.540 0.000 2.094 75 R HA -0.242 4.106 4.340 0.013 0.000 0.239 75 R C 2.416 178.097 176.300 -1.031 0.000 1.137 75 R CA 2.181 57.460 56.100 -1.368 0.000 0.943 75 R CB -0.255 29.171 30.300 -1.458 0.000 0.850 75 R HN 0.597 nan 8.270 nan 0.000 0.433 76 Q N -0.968 118.264 119.800 -0.947 0.000 2.084 76 Q HA -0.105 4.243 4.340 0.013 0.000 0.202 76 Q C 2.127 177.154 176.000 -1.622 0.000 0.978 76 Q CA 1.456 56.450 55.803 -1.349 0.000 0.844 76 Q CB -0.233 27.461 28.738 -1.739 0.000 0.898 76 Q HN 0.577 nan 8.270 nan 0.000 0.426 77 G N 1.382 109.421 108.800 -1.268 0.000 2.459 77 G HA2 -0.234 3.734 3.960 0.013 0.000 0.217 77 G HA3 -0.234 3.734 3.960 0.013 0.000 0.217 77 G C 1.395 175.881 174.900 -0.690 0.000 1.183 77 G CA 0.684 45.145 45.100 -1.064 0.000 0.776 77 G HN 0.135 nan 8.290 nan 0.000 0.552 78 I N 2.003 122.326 120.570 -0.411 0.000 2.099 78 I HA -0.150 4.028 4.170 0.013 0.000 0.239 78 I C 3.040 178.955 176.117 -0.336 0.000 1.066 78 I CA 2.098 63.220 61.300 -0.296 0.000 1.324 78 I CB -1.646 36.089 38.000 -0.440 0.000 1.037 78 I HN 0.380 nan 8.210 nan 0.000 0.401 79 T N -2.528 111.759 114.554 -0.446 0.000 3.148 79 T HA -0.018 4.340 4.350 0.013 0.000 0.253 79 T C 1.375 175.821 174.700 -0.423 0.000 1.134 79 T CA 0.745 62.623 62.100 -0.371 0.000 1.051 79 T CB 0.378 69.014 68.868 -0.386 0.000 0.959 79 T HN 0.503 nan 8.240 nan 0.000 0.525 80 Q N -1.934 117.530 119.800 -0.559 0.000 2.299 80 Q HA 0.137 4.484 4.340 0.013 0.000 0.170 80 Q C 0.772 176.490 176.000 -0.471 0.000 0.664 80 Q CA -0.229 55.258 55.803 -0.526 0.000 0.895 80 Q CB 0.109 28.441 28.738 -0.676 0.000 1.203 80 Q HN 0.489 nan 8.270 nan 0.000 0.382 81 W N 1.340 122.171 121.300 -0.782 0.000 2.444 81 W HA 0.096 4.766 4.660 0.017 0.000 0.308 81 W C 1.991 177.625 176.519 -1.474 0.000 1.183 81 W CA 0.131 56.661 57.345 -1.359 0.000 1.340 81 W CB -1.086 27.156 29.460 -2.030 0.000 1.138 81 W HN 0.248 nan 8.180 nan 0.000 0.510 82 I N 0.581 120.640 120.570 -0.851 0.000 2.290 82 I HA -0.431 3.747 4.170 0.013 0.000 0.253 82 I C 2.666 178.613 176.117 -0.284 0.000 1.112 82 I CA 2.372 63.479 61.300 -0.321 0.000 1.377 82 I CB -0.348 37.632 38.000 -0.034 0.000 1.060 82 I HN -0.023 nan 8.210 nan 0.000 0.428 83 H N 1.376 120.240 119.070 -0.344 0.000 2.270 83 H HA -0.177 4.388 4.556 0.014 0.000 0.299 83 H C 2.059 177.220 175.328 -0.278 0.000 1.077 83 H CA 2.427 58.321 56.048 -0.256 0.000 1.294 83 H CB -0.298 29.337 29.762 -0.211 0.000 1.371 83 H HN 0.338 nan 8.280 nan 0.000 0.491 84 N N -0.071 118.378 118.700 -0.417 0.000 2.069 84 N HA -0.197 4.551 4.740 0.013 0.000 0.191 84 N C 1.888 177.206 175.510 -0.321 0.000 1.031 84 N CA 1.338 54.152 53.050 -0.394 0.000 0.852 84 N CB -0.519 37.803 38.487 -0.275 0.000 1.018 84 N HN 0.475 nan 8.380 nan 0.000 0.423 85 W N 2.017 123.055 121.300 -0.438 0.000 2.315 85 W HA -0.115 4.554 4.660 0.014 0.000 0.323 85 W C 2.303 178.254 176.519 -0.947 0.000 1.233 85 W CA 0.724 57.714 57.345 -0.591 0.000 1.267 85 W CB -1.059 28.022 29.460 -0.631 0.000 1.160 85 W HN 0.170 nan 8.180 nan 0.000 0.474 86 K N 0.082 119.895 120.400 -0.979 0.000 2.044 86 K HA -0.134 4.194 4.320 0.013 0.000 0.210 86 K C 1.968 178.295 176.600 -0.456 0.000 1.049 86 K CA 1.923 57.665 56.287 -0.908 0.000 0.927 86 K CB -0.764 31.421 32.500 -0.526 0.000 0.713 86 K HN 0.027 nan 8.250 nan 0.000 0.443 87 A N 1.213 123.797 122.820 -0.393 0.000 2.258 87 A HA -0.050 4.277 4.320 0.013 0.000 0.206 87 A C 0.838 178.311 177.584 -0.186 0.000 1.222 87 A CA 0.615 52.491 52.037 -0.269 0.000 0.822 87 A CB -0.189 18.610 19.000 -0.334 0.000 0.804 87 A HN 0.238 nan 8.150 nan 0.000 0.483 88 R N -1.643 118.747 120.500 -0.183 0.000 2.599 88 R HA 0.253 4.600 4.340 0.013 0.000 0.451 88 R C 0.800 177.078 176.300 -0.036 0.000 0.988 88 R CA 0.221 56.268 56.100 -0.088 0.000 1.085 88 R CB 0.154 30.417 30.300 -0.060 0.000 1.452 88 R HN 0.512 nan 8.270 nan 0.000 0.596 89 G N 1.310 110.094 108.800 -0.027 0.000 2.296 89 G HA2 -0.293 3.674 3.960 0.013 0.000 0.282 89 G HA3 -0.293 3.674 3.960 0.013 0.000 0.282 89 G C -0.387 174.664 174.900 0.252 0.000 1.014 89 G CA 0.508 45.679 45.100 0.118 0.000 0.812 89 G HN 0.577 nan 8.290 nan 0.000 0.508 90 W N -1.501 119.805 121.300 0.009 0.000 5.238 90 W HA -0.152 4.516 4.660 0.012 0.000 0.433 90 W C 0.842 177.293 176.519 -0.113 0.000 1.744 90 W CA 1.082 58.395 57.345 -0.055 0.000 0.878 90 W CB -1.649 27.741 29.460 -0.116 0.000 2.931 90 W HN 0.921 nan 8.180 nan 0.000 1.147 91 K N -0.524 119.929 120.400 0.088 0.000 2.395 91 K HA 0.854 5.181 4.320 0.013 0.000 0.247 91 K C 0.614 177.266 176.600 0.088 0.000 0.973 91 K CA -0.489 55.827 56.287 0.049 0.000 0.828 91 K CB 2.150 34.673 32.500 0.039 0.000 1.272 91 K HN -0.013 nan 8.250 nan 0.000 0.439 92 T N -1.708 112.871 114.554 0.042 0.000 3.057 92 T HA 0.349 4.707 4.350 0.013 0.000 0.312 92 T C 1.532 176.257 174.700 0.040 0.000 1.227 92 T CA -0.149 61.991 62.100 0.067 0.000 0.929 92 T CB 0.231 69.105 68.868 0.009 0.000 1.986 92 T HN 0.615 nan 8.240 nan 0.000 0.579 93 A N 1.238 124.065 122.820 0.013 0.000 1.933 93 A HA 0.016 4.343 4.320 0.013 0.000 0.218 93 A C 1.395 178.978 177.584 -0.002 0.000 1.175 93 A CA 1.641 53.677 52.037 -0.002 0.000 0.628 93 A CB -1.061 17.931 19.000 -0.013 0.000 0.814 93 A HN 0.913 nan 8.150 nan 0.000 0.444 94 D N -1.554 118.844 120.400 -0.003 0.000 3.123 94 D HA 0.204 4.851 4.640 0.013 0.000 0.305 94 D C -0.095 176.203 176.300 -0.004 0.000 1.373 94 D CA -0.476 53.521 54.000 -0.005 0.000 0.889 94 D CB 0.033 40.828 40.800 -0.008 0.000 1.070 94 D HN 0.116 nan 8.370 nan 0.000 0.494 95 K N -0.358 120.043 120.400 0.001 0.000 3.104 95 K HA -0.258 4.070 4.320 0.013 0.000 0.285 95 K C 0.063 176.663 176.600 -0.000 0.000 1.136 95 K CA 0.787 57.076 56.287 0.003 0.000 0.842 95 K CB -1.855 30.646 32.500 0.001 0.000 1.217 95 K HN 0.506 nan 8.250 nan 0.000 0.467 96 K N 0.562 120.958 120.400 -0.006 0.000 2.090 96 K HA 0.296 4.623 4.320 0.013 0.000 0.250 96 K C -2.325 174.257 176.600 -0.031 0.000 1.004 96 K CA -2.053 54.224 56.287 -0.018 0.000 0.919 96 K CB 0.660 33.146 32.500 -0.023 0.000 1.045 96 K HN -0.223 nan 8.250 nan 0.000 0.471 97 P HA -0.073 nan 4.420 nan 0.000 0.269 97 P C -0.991 176.236 177.300 -0.122 0.000 1.217 97 P CA -0.333 62.726 63.100 -0.069 0.000 0.783 97 P CB 0.476 32.138 31.700 -0.064 0.000 0.898 98 V N -0.431 119.358 119.914 -0.208 0.000 2.439 98 V HA 0.390 4.518 4.120 0.013 0.000 0.282 98 V C 0.214 176.170 176.094 -0.229 0.000 1.039 98 V CA -0.991 61.088 62.300 -0.369 0.000 0.913 98 V CB 1.123 32.399 31.823 -0.911 0.000 0.983 98 V HN 0.336 nan 8.190 nan 0.000 0.460 99 K N 4.243 124.570 120.400 -0.122 0.000 2.484 99 K HA 0.026 4.354 4.320 0.013 0.000 0.280 99 K C 0.321 177.015 176.600 0.157 0.000 1.013 99 K CA 0.641 56.945 56.287 0.028 0.000 1.029 99 K CB -0.044 32.517 32.500 0.102 0.000 0.902 99 K HN 1.016 nan 8.250 nan 0.000 0.481 100 N N 1.730 120.500 118.700 0.116 0.000 2.776 100 N HA -0.202 4.545 4.740 0.013 0.000 0.249 100 N C 0.757 176.335 175.510 0.113 0.000 1.111 100 N CA 0.845 53.972 53.050 0.129 0.000 0.711 100 N CB -1.674 36.937 38.487 0.208 0.000 1.065 100 N HN 0.440 nan 8.380 nan 0.000 0.556 101 V N 1.253 121.157 119.914 -0.017 0.000 2.469 101 V HA -0.287 3.841 4.120 0.013 0.000 0.251 101 V C 2.258 178.221 176.094 -0.219 0.000 1.064 101 V CA 2.788 64.979 62.300 -0.182 0.000 1.066 101 V CB -0.128 31.512 31.823 -0.306 0.000 0.667 101 V HN 0.513 nan 8.190 nan 0.000 0.461 102 D N -0.384 119.929 120.400 -0.144 0.000 2.123 102 D HA -0.239 4.409 4.640 0.013 0.000 0.196 102 D C 1.965 178.195 176.300 -0.118 0.000 0.992 102 D CA 2.048 55.968 54.000 -0.135 0.000 0.833 102 D CB -0.513 40.233 40.800 -0.091 0.000 0.954 102 D HN 0.523 nan 8.370 nan 0.000 0.455 103 L N -1.632 119.526 121.223 -0.109 0.000 2.127 103 L HA 0.080 4.428 4.340 0.013 0.000 0.203 103 L C 2.725 179.541 176.870 -0.090 0.000 1.080 103 L CA 0.458 55.213 54.840 -0.141 0.000 0.768 103 L CB -0.597 41.325 42.059 -0.228 0.000 0.924 103 L HN 0.021 nan 8.230 nan 0.000 0.444 104 W N 0.894 122.190 121.300 -0.006 0.000 2.363 104 W HA -0.182 4.485 4.660 0.011 0.000 0.296 104 W C 2.753 179.286 176.519 0.024 0.000 1.212 104 W CA 0.756 58.163 57.345 0.103 0.000 1.260 104 W CB -0.070 29.519 29.460 0.214 0.000 1.131 104 W HN 0.177 nan 8.180 nan 0.000 0.530 105 Q N -0.231 119.511 119.800 -0.096 0.000 2.083 105 Q HA -0.165 4.183 4.340 0.013 0.000 0.198 105 Q C 2.236 178.250 176.000 0.023 0.000 0.969 105 Q CA 1.162 56.837 55.803 -0.213 0.000 0.838 105 Q CB -0.368 28.059 28.738 -0.519 0.000 0.900 105 Q HN 0.276 nan 8.270 nan 0.000 0.436 106 R N 0.454 120.948 120.500 -0.011 0.000 2.096 106 R HA -0.151 4.196 4.340 0.013 0.000 0.235 106 R C 2.144 178.484 176.300 0.068 0.000 1.127 106 R CA 0.866 56.972 56.100 0.010 0.000 0.968 106 R CB -0.092 30.188 30.300 -0.034 0.000 0.861 106 R HN 0.185 nan 8.270 nan 0.000 0.440 107 L N 0.881 122.171 121.223 0.112 0.000 2.072 107 L HA -0.082 4.265 4.340 0.013 0.000 0.205 107 L C 1.654 178.687 176.870 0.272 0.000 1.079 107 L CA 2.076 57.020 54.840 0.174 0.000 0.752 107 L CB -0.627 41.542 42.059 0.183 0.000 0.906 107 L HN 0.135 nan 8.230 nan 0.000 0.436 108 D N -0.402 120.213 120.400 0.358 0.000 2.133 108 D HA -0.222 4.426 4.640 0.013 0.000 0.195 108 D C 2.088 178.549 176.300 0.269 0.000 0.997 108 D CA 1.541 55.775 54.000 0.390 0.000 0.840 108 D CB 0.013 41.143 40.800 0.551 0.000 0.947 108 D HN 0.459 nan 8.370 nan 0.000 0.452 109 A N 0.475 123.419 122.820 0.208 0.000 1.858 109 A HA 0.061 4.389 4.320 0.013 0.000 0.216 109 A C 2.423 180.073 177.584 0.111 0.000 1.190 109 A CA 2.276 54.397 52.037 0.140 0.000 0.617 109 A CB -1.199 17.859 19.000 0.097 0.000 0.827 109 A HN 0.317 nan 8.150 nan 0.000 0.443 110 A N -0.335 122.553 122.820 0.115 0.000 1.978 110 A HA -0.060 4.268 4.320 0.013 0.000 0.220 110 A C 2.141 179.817 177.584 0.153 0.000 1.170 110 A CA 1.542 53.646 52.037 0.112 0.000 0.636 110 A CB -0.589 18.471 19.000 0.100 0.000 0.810 110 A HN 0.495 nan 8.150 nan 0.000 0.448 111 L N -1.043 120.292 121.223 0.188 0.000 2.109 111 L HA -0.065 4.283 4.340 0.013 0.000 0.207 111 L C 2.671 179.624 176.870 0.137 0.000 1.086 111 L CA 0.965 55.930 54.840 0.209 0.000 0.760 111 L CB -0.774 41.468 42.059 0.304 0.000 0.910 111 L HN 0.480 nan 8.230 nan 0.000 0.437 112 G N -1.136 107.731 108.800 0.112 0.000 2.625 112 G HA2 -0.167 3.801 3.960 0.013 0.000 0.214 112 G HA3 -0.167 3.801 3.960 0.013 0.000 0.214 112 G C 1.480 176.376 174.900 -0.006 0.000 1.132 112 G CA 0.053 45.192 45.100 0.065 0.000 0.782 112 G HN 0.299 nan 8.290 nan 0.000 0.538 113 Q N -0.328 119.420 119.800 -0.087 0.000 2.398 113 Q HA 0.082 4.429 4.340 0.013 0.000 0.204 113 Q C 0.208 175.891 176.000 -0.529 0.000 0.932 113 Q CA 0.662 56.283 55.803 -0.302 0.000 0.916 113 Q CB 0.381 28.811 28.738 -0.512 0.000 1.024 113 Q HN 0.591 nan 8.270 nan 0.000 0.504 114 H N -0.477 118.644 119.070 0.084 0.000 2.960 114 H HA 0.247 4.811 4.556 0.012 0.000 0.338 114 H C -0.634 174.692 175.328 -0.003 0.000 1.261 114 H CA -0.737 55.334 56.048 0.039 0.000 1.136 114 H CB 0.873 30.622 29.762 -0.020 0.000 1.875 114 H HN -0.058 nan 8.280 nan 0.000 0.550 115 Q N 1.416 121.279 119.800 0.106 0.000 2.430 115 Q HA 0.423 4.771 4.340 0.013 0.000 0.245 115 Q C -0.772 175.211 176.000 -0.028 0.000 1.021 115 Q CA -0.507 55.313 55.803 0.030 0.000 0.867 115 Q CB 0.616 29.359 28.738 0.009 0.000 1.210 115 Q HN 0.259 nan 8.270 nan 0.000 0.487 116 I N 2.510 123.046 120.570 -0.057 0.000 2.365 116 I HA 0.291 4.469 4.170 0.013 0.000 0.291 116 I C 0.010 175.984 176.117 -0.237 0.000 1.004 116 I CA -0.639 60.512 61.300 -0.248 0.000 1.311 116 I CB 1.154 38.913 38.000 -0.402 0.000 1.401 116 I HN 0.681 nan 8.210 nan 0.000 0.491 117 K N 5.912 126.112 120.400 -0.332 0.000 2.449 117 K HA 0.309 4.636 4.320 0.013 0.000 0.257 117 K C -1.376 175.013 176.600 -0.352 0.000 0.989 117 K CA -0.418 55.741 56.287 -0.213 0.000 0.916 117 K CB 1.123 33.530 32.500 -0.155 0.000 1.136 117 K HN 0.359 nan 8.250 nan 0.000 0.439 118 W N 2.279 123.374 121.300 -0.341 0.000 2.287 118 W HA 0.164 4.828 4.660 0.008 0.000 0.313 118 W C 0.475 176.516 176.519 -0.797 0.000 1.267 118 W CA -0.355 56.578 57.345 -0.687 0.000 1.201 118 W CB 0.649 29.463 29.460 -1.077 0.000 1.196 118 W HN 0.457 nan 8.180 nan 0.000 0.536 119 E N 3.513 123.417 120.200 -0.493 0.000 2.102 119 E HA 0.202 4.559 4.350 0.013 0.000 0.263 119 E C -1.379 175.057 176.600 -0.273 0.000 0.894 119 E CA -0.774 55.431 56.400 -0.325 0.000 0.746 119 E CB 0.411 30.001 29.700 -0.184 0.000 1.129 119 E HN 0.499 nan 8.360 nan 0.000 0.416 120 W N 6.267 127.643 121.300 0.125 0.000 2.365 120 W HA 0.223 4.888 4.660 0.008 0.000 0.371 120 W C 0.641 177.219 176.519 0.098 0.000 1.006 120 W CA -0.940 56.467 57.345 0.103 0.000 1.528 120 W CB 0.205 29.697 29.460 0.053 0.000 1.497 120 W HN 0.244 nan 8.180 nan 0.000 0.367 121 V N 0.681 120.761 119.914 0.277 0.000 3.665 121 V HA 0.582 4.709 4.120 0.013 0.000 0.279 121 V C 0.020 176.237 176.094 0.205 0.000 1.000 121 V CA -1.114 61.323 62.300 0.229 0.000 0.935 121 V CB 1.562 33.523 31.823 0.231 0.000 1.240 121 V HN 0.423 nan 8.190 nan 0.000 0.418 122 K N 0.043 120.547 120.400 0.173 0.000 2.618 122 K HA 0.364 4.692 4.320 0.013 0.000 0.322 122 K C 0.104 176.771 176.600 0.111 0.000 1.267 122 K CA 0.140 56.508 56.287 0.134 0.000 1.083 122 K CB 0.578 33.146 32.500 0.112 0.000 1.386 122 K HN 1.406 nan 8.250 nan 0.000 0.509 126 G N 1.675 110.544 108.800 0.115 0.000 2.661 126 G HA2 0.424 4.392 3.960 0.013 0.000 0.292 126 G HA3 0.424 4.392 3.960 0.013 0.000 0.292 126 G C -0.019 174.910 174.900 0.048 0.000 0.781 126 G CA 0.234 45.396 45.100 0.105 0.000 1.860 126 G HN 0.726 nan 8.290 nan 0.000 0.512 127 H N 2.763 121.840 119.070 0.012 0.000 2.551 127 H HA 0.222 4.784 4.556 0.009 0.000 0.358 127 H C -1.286 173.978 175.328 -0.107 0.000 1.151 127 H CA -1.764 54.254 56.048 -0.051 0.000 1.374 127 H CB 1.299 31.017 29.762 -0.074 0.000 1.473 127 H HN 0.165 nan 8.280 nan 0.000 0.574 128 P HA -0.134 nan 4.420 nan 0.000 0.219 128 P C 0.655 177.875 177.300 -0.134 0.000 1.146 128 P CA 1.210 64.265 63.100 -0.076 0.000 0.808 128 P CB 0.416 32.067 31.700 -0.082 0.000 0.779 129 E N -0.569 119.451 120.200 -0.300 0.000 2.047 129 E HA -0.162 4.196 4.350 0.013 0.000 0.191 129 E C 1.720 178.189 176.600 -0.218 0.000 0.987 129 E CA 1.250 57.362 56.400 -0.480 0.000 0.799 129 E CB -0.995 27.798 29.700 -1.512 0.000 0.752 129 E HN 0.301 nan 8.360 nan 0.000 0.449 130 N N 0.602 119.235 118.700 -0.111 0.000 2.166 130 N HA -0.154 4.594 4.740 0.013 0.000 0.186 130 N C 1.584 177.128 175.510 0.056 0.000 1.019 130 N CA 0.990 54.081 53.050 0.068 0.000 0.856 130 N CB -0.025 38.544 38.487 0.137 0.000 0.993 130 N HN 0.064 nan 8.380 nan 0.000 0.426 131 E N 0.597 120.810 120.200 0.022 0.000 2.072 131 E HA -0.117 4.240 4.350 0.013 0.000 0.191 131 E C 1.880 178.491 176.600 0.018 0.000 0.985 131 E CA 0.588 57.002 56.400 0.023 0.000 0.801 131 E CB 0.042 29.747 29.700 0.007 0.000 0.750 131 E HN 0.163 nan 8.360 nan 0.000 0.452 132 R N 0.504 121.001 120.500 -0.004 0.000 2.092 132 R HA -0.067 4.280 4.340 0.013 0.000 0.231 132 R C 2.304 178.626 176.300 0.036 0.000 1.119 132 R CA 0.863 56.965 56.100 0.003 0.000 0.970 132 R CB -1.041 29.246 30.300 -0.022 0.000 0.864 132 R HN 0.252 nan 8.270 nan 0.000 0.440 133 C N 0.314 119.651 119.300 0.062 0.000 2.446 133 C HA -0.044 4.423 4.460 0.013 0.000 0.277 133 C C 2.493 177.541 174.990 0.098 0.000 1.275 133 C CA 1.041 60.124 59.018 0.109 0.000 1.727 133 C CB -1.270 26.563 27.740 0.156 0.000 2.010 133 C HN 0.581 nan 8.230 nan 0.000 0.486 134 N N 0.874 119.623 118.700 0.082 0.000 2.104 134 N HA -0.152 4.596 4.740 0.013 0.000 0.190 134 N C 1.644 177.185 175.510 0.052 0.000 1.024 134 N CA 1.561 54.654 53.050 0.072 0.000 0.853 134 N CB -0.181 38.344 38.487 0.063 0.000 1.008 134 N HN 0.573 nan 8.380 nan 0.000 0.424 135 E N -0.258 119.966 120.200 0.040 0.000 2.106 135 E HA -0.137 4.221 4.350 0.013 0.000 0.192 135 E C 1.973 178.586 176.600 0.022 0.000 0.984 135 E CA 0.801 57.215 56.400 0.025 0.000 0.806 135 E CB -0.093 29.616 29.700 0.015 0.000 0.750 135 E HN 0.413 nan 8.360 nan 0.000 0.458 136 L N 0.604 121.847 121.223 0.033 0.000 2.056 136 L HA -0.165 4.182 4.340 0.013 0.000 0.207 136 L C 2.577 179.455 176.870 0.014 0.000 1.078 136 L CA 1.005 55.861 54.840 0.025 0.000 0.749 136 L CB -0.413 41.678 42.059 0.053 0.000 0.901 136 L HN 0.138 nan 8.230 nan 0.000 0.433 137 A N 0.153 122.999 122.820 0.044 0.000 1.877 137 A HA -0.199 4.129 4.320 0.013 0.000 0.216 137 A C 2.380 179.976 177.584 0.020 0.000 1.186 137 A CA 1.479 53.542 52.037 0.043 0.000 0.620 137 A CB -0.480 18.575 19.000 0.092 0.000 0.822 137 A HN 0.303 nan 8.150 nan 0.000 0.443 138 R N -0.527 119.988 120.500 0.024 0.000 2.096 138 R HA -0.084 4.264 4.340 0.013 0.000 0.235 138 R C 2.446 178.746 176.300 -0.001 0.000 1.127 138 R CA 1.160 57.269 56.100 0.015 0.000 0.968 138 R CB -0.480 29.831 30.300 0.018 0.000 0.861 138 R HN 0.520 nan 8.270 nan 0.000 0.440 139 A N 1.283 124.099 122.820 -0.006 0.000 1.933 139 A HA -0.106 4.222 4.320 0.013 0.000 0.218 139 A C 2.360 179.923 177.584 -0.035 0.000 1.175 139 A CA 1.683 53.709 52.037 -0.018 0.000 0.628 139 A CB -0.529 18.459 19.000 -0.019 0.000 0.814 139 A HN 0.396 nan 8.150 nan 0.000 0.444 140 A N -0.231 122.560 122.820 -0.049 0.000 1.898 140 A HA 0.242 4.569 4.320 0.013 0.000 0.216 140 A C 2.467 180.017 177.584 -0.056 0.000 1.181 140 A CA 1.780 53.768 52.037 -0.082 0.000 0.620 140 A CB -0.944 17.972 19.000 -0.140 0.000 0.819 140 A HN 1.050 nan 8.150 nan 0.000 0.442 141 A N -0.937 121.869 122.820 -0.023 0.000 2.019 141 A HA -0.078 4.250 4.320 0.013 0.000 0.219 141 A C 2.008 179.586 177.584 -0.011 0.000 1.164 141 A CA 1.692 53.727 52.037 -0.004 0.000 0.644 141 A CB -0.427 18.580 19.000 0.011 0.000 0.805 141 A HN 0.435 nan 8.150 nan 0.000 0.449 142 M N -0.896 118.694 119.600 -0.017 0.000 2.618 142 M HA 0.075 4.563 4.480 0.013 0.000 0.240 142 M C 0.670 176.956 176.300 -0.024 0.000 1.123 142 M CA 0.668 55.958 55.300 -0.016 0.000 1.060 142 M CB -0.806 31.787 32.600 -0.013 0.000 1.535 142 M HN 0.601 nan 8.290 nan 0.000 0.507 143 N N 1.304 119.982 118.700 -0.037 0.000 2.651 143 N HA 0.159 4.907 4.740 0.013 0.000 0.277 143 N C -2.737 172.732 175.510 -0.068 0.000 1.787 143 N CA -0.912 52.110 53.050 -0.046 0.000 0.818 143 N CB 1.479 39.937 38.487 -0.048 0.000 1.316 143 N HN -0.066 nan 8.380 nan 0.000 0.503 144 P HA 0.076 nan 4.420 nan 0.000 0.268 144 P C 0.386 177.624 177.300 -0.103 0.000 1.204 144 P CA 0.328 63.374 63.100 -0.090 0.000 0.768 144 P CB 1.529 33.204 31.700 -0.043 0.000 0.842 145 T N -0.138 114.317 114.554 -0.165 0.000 3.016 145 T HA 0.324 4.682 4.350 0.013 0.000 0.271 145 T C 0.527 175.138 174.700 -0.150 0.000 0.968 145 T CA -0.091 61.928 62.100 -0.136 0.000 0.891 145 T CB -0.003 68.786 68.868 -0.131 0.000 1.149 145 T HN 0.225 nan 8.240 nan 0.000 0.524 146 L N 0.646 121.726 121.223 -0.239 0.000 2.309 146 L HA 0.659 5.007 4.340 0.013 0.000 0.261 146 L C -0.595 176.259 176.870 -0.027 0.000 1.021 146 L CA -1.162 53.567 54.840 -0.183 0.000 0.823 146 L CB 2.548 44.399 42.059 -0.347 0.000 1.366 146 L HN 0.107 nan 8.230 nan 0.000 0.423 147 E N 0.602 120.866 120.200 0.105 0.000 2.191 147 E HA 0.099 4.456 4.350 0.013 0.000 0.278 147 E C -1.323 175.475 176.600 0.330 0.000 0.972 147 E CA -0.628 55.885 56.400 0.188 0.000 0.804 147 E CB 1.511 31.279 29.700 0.112 0.000 1.110 147 E HN 0.457 nan 8.360 nan 0.000 0.394 148 D N 3.564 124.153 120.400 0.314 0.000 2.522 148 D HA 0.033 4.680 4.640 0.013 0.000 0.218 148 D C 0.838 177.217 176.300 0.132 0.000 1.149 148 D CA -0.111 53.989 54.000 0.167 0.000 0.981 148 D CB 0.446 41.233 40.800 -0.023 0.000 1.041 148 D HN 0.515 nan 8.370 nan 0.000 0.518 149 T N -0.307 114.315 114.554 0.113 0.000 2.803 149 T HA -0.128 4.230 4.350 0.013 0.000 0.269 149 T C 1.950 176.677 174.700 0.046 0.000 1.052 149 T CA 0.957 63.101 62.100 0.073 0.000 1.136 149 T CB -0.310 68.591 68.868 0.055 0.000 0.864 149 T HN 0.341 nan 8.240 nan 0.000 0.467 150 G N -0.170 108.652 108.800 0.036 0.000 2.679 150 G HA2 0.009 3.977 3.960 0.013 0.000 0.212 150 G HA3 0.009 3.977 3.960 0.013 0.000 0.212 150 G C 0.195 175.124 174.900 0.049 0.000 1.137 150 G CA -0.379 44.729 45.100 0.014 0.000 0.787 150 G HN 0.705 nan 8.290 nan 0.000 0.534 151 Y N 1.424 121.694 120.300 -0.050 0.000 2.393 151 Y HA 0.392 4.950 4.550 0.013 0.000 0.338 151 Y C 0.204 176.087 175.900 -0.029 0.000 1.029 151 Y CA -0.912 57.161 58.100 -0.046 0.000 1.239 151 Y CB 0.601 39.034 38.460 -0.046 0.000 1.170 151 Y HN 0.068 nan 8.280 nan 0.000 0.515 152 Q N 5.872 125.307 119.800 -0.609 0.000 2.377 152 Q HA 0.278 4.626 4.340 0.013 0.000 0.249 152 Q C -0.545 174.863 176.000 -0.986 0.000 1.005 152 Q CA -0.742 54.718 55.803 -0.572 0.000 0.912 152 Q CB 1.222 29.792 28.738 -0.281 0.000 1.223 152 Q HN 0.571 nan 8.270 nan 0.000 0.459 153 V N 3.587 122.986 119.914 -0.859 0.000 2.681 153 V HA -0.161 3.967 4.120 0.013 0.000 0.306 153 V C 0.480 176.409 176.094 -0.274 0.000 1.077 153 V CA 0.642 62.593 62.300 -0.583 0.000 1.224 153 V CB -0.639 31.065 31.823 -0.198 0.000 0.879 153 V HN 0.865 nan 8.190 nan 0.000 0.494 154 E N 0.000 120.162 120.200 -0.064 0.000 2.725 154 E HA 0.000 4.358 4.350 0.013 0.000 0.291 154 E CA 0.000 56.409 56.400 0.015 0.000 0.976 154 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440