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 1ggc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPGS LAVSLGQRAT IScRASDDGN SFLHWYQQKP GQPPKLLIYR DATA SEQUENCE SSNLISGIPD RFSGSGSRTD FTLTINPVEA DDVATYYcQQ SNEDPLTFGA DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 I N 1.316 121.881 120.570 -0.008 0.000 2.365 2 I HA 0.459 4.629 4.170 0.000 0.000 0.291 2 I C -0.269 175.846 176.117 -0.003 0.000 1.004 2 I CA -0.799 60.499 61.300 -0.005 0.000 1.311 2 I CB 1.168 39.159 38.000 -0.015 0.000 1.401 2 I HN 0.025 nan 8.210 nan 0.000 0.491 3 V N 7.476 127.396 119.914 0.010 0.000 2.459 3 V HA 0.458 4.579 4.120 0.000 0.000 0.295 3 V C -0.151 175.956 176.094 0.023 0.000 1.029 3 V CA -0.600 61.711 62.300 0.018 0.000 0.874 3 V CB 1.818 33.656 31.823 0.025 0.000 0.985 3 V HN 0.452 nan 8.190 nan 0.000 0.438 4 L N 3.671 124.909 121.223 0.024 0.000 2.325 4 L HA 0.551 4.892 4.340 0.000 0.000 0.281 4 L C 0.021 176.923 176.870 0.052 0.000 1.004 4 L CA -0.313 54.542 54.840 0.025 0.000 0.823 4 L CB 1.948 43.996 42.059 -0.019 0.000 1.236 4 L HN 0.505 nan 8.230 nan 0.000 0.415 5 T N 2.857 117.449 114.554 0.064 0.000 2.832 5 T HA 0.251 4.602 4.350 0.000 0.000 0.313 5 T C 0.071 174.828 174.700 0.095 0.000 1.035 5 T CA -0.449 61.695 62.100 0.074 0.000 0.950 5 T CB 0.473 69.380 68.868 0.065 0.000 0.984 5 T HN 0.472 nan 8.240 nan 0.000 0.486 6 Q N 1.991 121.856 119.800 0.109 0.000 2.443 6 Q HA 0.514 4.854 4.340 0.000 0.000 0.232 6 Q C 0.110 176.183 176.000 0.123 0.000 1.026 6 Q CA -0.294 55.594 55.803 0.141 0.000 0.924 6 Q CB 0.922 29.757 28.738 0.163 0.000 1.256 6 Q HN 0.807 nan 8.270 nan 0.000 0.519 7 S N -0.420 115.357 115.700 0.128 0.000 2.565 7 S HA 0.531 5.002 4.470 0.000 0.000 0.274 7 S C -2.869 171.785 174.600 0.091 0.000 1.144 7 S CA -1.259 56.997 58.200 0.093 0.000 0.849 7 S CB 1.729 64.976 63.200 0.078 0.000 1.103 7 S HN 0.383 nan 8.310 nan 0.000 0.455 8 P HA 0.291 nan 4.420 nan 0.000 0.282 8 P C 1.015 178.352 177.300 0.061 0.000 1.286 8 P CA -0.023 63.111 63.100 0.057 0.000 0.777 8 P CB 0.087 31.813 31.700 0.043 0.000 1.184 9 G N -0.393 108.435 108.800 0.047 0.000 2.396 9 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 9 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 9 G C 0.399 175.322 174.900 0.039 0.000 1.166 9 G CA 0.535 45.659 45.100 0.041 0.000 0.793 9 G HN 0.719 nan 8.290 nan 0.000 0.533 10 S N -1.244 114.479 115.700 0.038 0.000 2.570 10 S HA 0.750 5.220 4.470 0.000 0.000 0.286 10 S C -1.417 173.217 174.600 0.056 0.000 1.099 10 S CA -0.830 57.398 58.200 0.047 0.000 0.913 10 S CB 2.626 65.844 63.200 0.029 0.000 1.085 10 S HN 0.322 nan 8.310 nan 0.000 0.480 11 L N 1.182 122.448 121.223 0.073 0.000 2.505 11 L HA 0.792 5.132 4.340 0.000 0.000 0.266 11 L C -1.026 175.897 176.870 0.088 0.000 0.954 11 L CA -0.319 54.560 54.840 0.066 0.000 0.852 11 L CB 1.811 43.899 42.059 0.049 0.000 1.282 11 L HN 1.099 nan 8.230 nan 0.000 0.403 12 A N 5.092 127.966 122.820 0.091 0.000 2.258 12 A HA 0.777 5.097 4.320 0.000 0.000 0.316 12 A C -0.947 176.678 177.584 0.067 0.000 1.279 12 A CA -0.378 51.729 52.037 0.116 0.000 0.876 12 A CB 0.775 19.873 19.000 0.164 0.000 1.170 12 A HN 0.839 nan 8.150 nan 0.000 0.520 13 V N 0.388 120.330 119.914 0.046 0.000 2.914 13 V HA 0.772 4.892 4.120 0.000 0.000 0.314 13 V C 0.181 176.274 176.094 -0.003 0.000 1.084 13 V CA -0.744 61.565 62.300 0.013 0.000 0.963 13 V CB 1.563 33.386 31.823 0.000 0.000 1.025 13 V HN 0.658 nan 8.190 nan 0.000 0.432 14 S N 2.693 118.384 115.700 -0.016 0.000 2.616 14 S HA 0.639 5.109 4.470 0.000 0.000 0.277 14 S C -0.065 174.518 174.600 -0.029 0.000 1.234 14 S CA -0.596 57.587 58.200 -0.028 0.000 1.028 14 S CB 1.090 64.272 63.200 -0.029 0.000 0.988 14 S HN 0.665 nan 8.310 nan 0.000 0.522 15 L N 2.100 123.303 121.223 -0.032 0.000 2.485 15 L HA 0.251 4.591 4.340 0.000 0.000 0.275 15 L C 1.617 178.466 176.870 -0.035 0.000 1.207 15 L CA 0.773 55.593 54.840 -0.032 0.000 0.855 15 L CB -0.118 41.923 42.059 -0.030 0.000 1.114 15 L HN 1.085 nan 8.230 nan 0.000 0.485 16 G N 1.907 110.682 108.800 -0.042 0.000 2.336 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 16 G C 0.241 175.111 174.900 -0.051 0.000 1.053 16 G CA 0.397 45.470 45.100 -0.045 0.000 0.625 16 G HN 0.723 nan 8.290 nan 0.000 0.511 17 Q N 1.345 121.116 119.800 -0.047 0.000 2.316 17 Q HA 0.640 4.980 4.340 0.000 0.000 0.215 17 Q C 0.853 176.812 176.000 -0.069 0.000 1.020 17 Q CA -0.261 55.511 55.803 -0.052 0.000 0.970 17 Q CB 0.471 29.185 28.738 -0.040 0.000 1.187 17 Q HN 0.756 nan 8.270 nan 0.000 0.546 18 R N -0.045 120.411 120.500 -0.074 0.000 2.560 18 R HA 0.697 5.038 4.340 0.000 0.000 0.270 18 R C -1.160 175.085 176.300 -0.090 0.000 1.074 18 R CA -0.367 55.675 56.100 -0.096 0.000 1.140 18 R CB 0.806 31.052 30.300 -0.091 0.000 1.073 18 R HN 0.602 nan 8.270 nan 0.000 0.527 19 A N 1.003 123.752 122.820 -0.119 0.000 2.414 19 A HA 0.539 4.859 4.320 0.000 0.000 0.306 19 A C -1.080 176.421 177.584 -0.139 0.000 1.054 19 A CA -0.761 51.209 52.037 -0.113 0.000 0.724 19 A CB 2.369 21.296 19.000 -0.122 0.000 1.267 19 A HN 0.688 nan 8.150 nan 0.000 0.418 20 T N 2.539 117.028 114.554 -0.107 0.000 2.906 20 T HA 0.516 4.866 4.350 0.000 0.000 0.302 20 T C -0.692 173.965 174.700 -0.073 0.000 1.002 20 T CA 0.082 62.119 62.100 -0.105 0.000 0.988 20 T CB 0.061 68.888 68.868 -0.068 0.000 0.972 20 T HN 0.449 nan 8.240 nan 0.000 0.447 21 I N 3.330 123.838 120.570 -0.103 0.000 2.354 21 I HA 0.480 4.651 4.170 0.000 0.000 0.292 21 I C 0.557 176.742 176.117 0.112 0.000 0.989 21 I CA -0.528 60.771 61.300 -0.002 0.000 1.188 21 I CB 1.713 39.683 38.000 -0.049 0.000 1.342 21 I HN 0.565 nan 8.210 nan 0.000 0.457 22 S N 4.281 120.093 115.700 0.187 0.000 2.726 22 S HA 0.746 5.216 4.470 0.000 0.000 0.308 22 S C -0.789 174.009 174.600 0.330 0.000 1.115 22 S CA -0.838 57.519 58.200 0.262 0.000 0.965 22 S CB 2.244 65.537 63.200 0.156 0.000 1.145 22 S HN 0.783 nan 8.310 nan 0.000 0.532 23 c N 1.315 120.114 118.600 0.331 0.000 2.716 23 c HA 0.718 5.288 4.570 0.000 0.000 0.366 23 c C -0.785 173.445 174.090 0.234 0.000 1.073 23 c CA -0.358 56.113 56.329 0.236 0.000 1.260 23 c CB 0.426 43.007 42.510 0.120 0.000 1.755 23 c HN 1.082 nan 8.230 nan 0.000 0.475 24 R N 4.037 124.634 120.500 0.161 0.000 2.637 24 R HA 0.831 5.172 4.340 0.000 0.000 0.291 24 R C -0.460 175.917 176.300 0.128 0.000 0.963 24 R CA -0.083 56.110 56.100 0.156 0.000 0.901 24 R CB 1.868 32.231 30.300 0.105 0.000 1.160 24 R HN 0.981 nan 8.270 nan 0.000 0.457 25 A N 1.477 124.385 122.820 0.147 0.000 2.340 25 A HA 0.332 4.653 4.320 0.000 0.000 0.331 25 A C 0.482 178.111 177.584 0.074 0.000 1.140 25 A CA -0.709 51.387 52.037 0.098 0.000 0.801 25 A CB 1.568 20.638 19.000 0.117 0.000 1.234 25 A HN 0.884 nan 8.150 nan 0.000 0.469 26 S N 0.410 116.139 115.700 0.049 0.000 2.547 26 S HA -0.057 4.413 4.470 0.000 0.000 0.235 26 S C 0.044 174.668 174.600 0.040 0.000 0.980 26 S CA 1.113 59.337 58.200 0.040 0.000 0.941 26 S CB -0.179 63.038 63.200 0.029 0.000 0.763 26 S HN 0.644 nan 8.310 nan 0.000 0.532 27 D N 1.617 122.078 120.400 0.101 0.000 2.561 27 D HA 0.212 4.852 4.640 0.000 0.000 0.232 27 D C -0.434 175.900 176.300 0.056 0.000 1.198 27 D CA -0.147 53.918 54.000 0.108 0.000 0.826 27 D CB -0.503 40.374 40.800 0.130 0.000 0.992 27 D HN 0.096 nan 8.370 nan 0.000 0.490 28 D N -0.324 120.101 120.400 0.042 0.000 2.739 28 D HA -0.198 4.443 4.640 0.000 0.000 0.230 28 D C 1.288 177.594 176.300 0.009 0.000 1.167 28 D CA 1.484 55.498 54.000 0.022 0.000 0.640 28 D CB -0.680 40.134 40.800 0.023 0.000 1.045 28 D HN 0.511 nan 8.370 nan 0.000 0.421 29 G N -0.832 107.968 108.800 -0.001 0.000 4.120 29 G HA2 0.036 3.996 3.960 0.000 0.000 0.195 29 G HA3 0.036 3.996 3.960 0.000 0.000 0.195 29 G C -0.160 174.710 174.900 -0.051 0.000 1.420 29 G CA 0.001 45.093 45.100 -0.015 0.000 0.981 29 G HN 0.433 nan 8.290 nan 0.000 0.496 30 N N -0.250 118.394 118.700 -0.094 0.000 2.312 30 N HA 0.599 5.339 4.740 0.000 0.000 0.296 30 N C -1.656 173.651 175.510 -0.339 0.000 1.193 30 N CA -0.425 52.496 53.050 -0.216 0.000 0.773 30 N CB 2.516 40.842 38.487 -0.268 0.000 1.435 30 N HN 0.108 nan 8.380 nan 0.000 0.484 31 S N 0.612 116.098 115.700 -0.357 0.000 2.478 31 S HA 0.444 4.914 4.470 0.000 0.000 0.312 31 S C -1.207 173.146 174.600 -0.413 0.000 1.094 31 S CA -0.703 57.352 58.200 -0.241 0.000 1.081 31 S CB 0.002 63.235 63.200 0.054 0.000 1.007 31 S HN 0.467 nan 8.310 nan 0.000 0.475 32 F N 4.674 124.536 119.950 -0.148 0.000 2.759 32 F HA 0.423 4.950 4.527 0.000 0.000 0.322 32 F C -0.007 175.410 175.800 -0.639 0.000 1.199 32 F CA -0.329 57.485 58.000 -0.310 0.000 1.272 32 F CB 0.086 39.001 39.000 -0.141 0.000 1.467 32 F HN 0.366 nan 8.300 nan 0.000 0.561 33 L N 1.052 121.857 121.223 -0.696 0.000 2.334 33 L HA 0.582 4.922 4.340 0.000 0.000 0.276 33 L C -0.781 175.573 176.870 -0.860 0.000 1.014 33 L CA -0.309 53.993 54.840 -0.897 0.000 0.815 33 L CB 1.027 42.255 42.059 -1.386 0.000 1.268 33 L HN 0.161 nan 8.230 nan 0.000 0.428 34 H N 2.124 120.973 119.070 -0.370 0.000 2.851 34 H HA 0.304 4.860 4.556 0.000 0.000 0.372 34 H C -1.798 173.310 175.328 -0.365 0.000 1.158 34 H CA -0.561 55.345 56.048 -0.237 0.000 1.159 34 H CB 1.354 31.044 29.762 -0.119 0.000 1.757 34 H HN 0.611 nan 8.280 nan 0.000 0.546 35 W N 1.513 122.788 121.300 -0.041 0.000 2.587 35 W HA 0.423 5.084 4.660 0.001 0.000 0.324 35 W C -0.874 175.528 176.519 -0.196 0.000 1.040 35 W CA -0.517 56.828 57.345 -0.001 0.000 1.222 35 W CB 1.136 30.627 29.460 0.052 0.000 1.381 35 W HN 0.406 nan 8.180 nan 0.000 0.483 36 Y N 1.358 121.959 120.300 0.503 0.000 2.509 36 Y HA 0.382 4.932 4.550 0.000 0.000 0.341 36 Y C 0.023 176.094 175.900 0.285 0.000 1.038 36 Y CA -1.248 57.065 58.100 0.355 0.000 1.089 36 Y CB 2.082 40.773 38.460 0.385 0.000 1.241 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.493 122.401 119.800 0.179 0.000 2.337 37 Q HA 0.418 4.758 4.340 0.000 0.000 0.266 37 Q C -1.590 174.352 176.000 -0.098 0.000 1.023 37 Q CA -0.850 54.796 55.803 -0.263 0.000 0.829 37 Q CB 1.841 30.434 28.738 -0.242 0.000 1.306 37 Q HN 0.778 nan 8.270 nan 0.000 0.449 38 Q N 3.424 123.136 119.800 -0.148 0.000 2.337 38 Q HA 0.313 4.653 4.340 0.000 0.000 0.260 38 Q C -1.524 174.448 176.000 -0.048 0.000 0.982 38 Q CA -0.517 55.280 55.803 -0.011 0.000 0.734 38 Q CB 1.390 30.204 28.738 0.127 0.000 1.272 38 Q HN 0.539 nan 8.270 nan 0.000 0.461 39 K N 4.390 124.771 120.400 -0.032 0.000 2.270 39 K HA 0.288 4.609 4.320 0.000 0.000 0.276 39 K C -2.273 174.332 176.600 0.007 0.000 1.023 39 K CA -1.437 54.842 56.287 -0.012 0.000 0.955 39 K CB 0.545 33.047 32.500 0.002 0.000 0.975 39 K HN 0.415 nan 8.250 nan 0.000 0.471 40 P HA -0.152 nan 4.420 nan 0.000 0.263 40 P C 0.569 177.881 177.300 0.020 0.000 1.175 40 P CA 0.974 64.089 63.100 0.025 0.000 0.761 40 P CB 0.853 32.574 31.700 0.035 0.000 0.794 41 G N 2.209 111.019 108.800 0.017 0.000 2.527 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 41 G C 0.145 175.048 174.900 0.006 0.000 1.177 41 G CA -0.352 44.755 45.100 0.011 0.000 0.695 41 G HN 0.613 nan 8.290 nan 0.000 0.517 42 Q N 2.620 122.425 119.800 0.009 0.000 2.392 42 Q HA 0.337 4.677 4.340 0.000 0.000 0.262 42 Q C -1.960 174.043 176.000 0.004 0.000 1.003 42 Q CA -0.969 54.839 55.803 0.008 0.000 0.888 42 Q CB 0.525 29.271 28.738 0.013 0.000 1.260 42 Q HN 0.453 nan 8.270 nan 0.000 0.435 43 P HA 0.064 nan 4.420 nan 0.000 0.270 43 P C -2.466 174.848 177.300 0.023 0.000 1.227 43 P CA -1.048 62.049 63.100 -0.006 0.000 0.788 43 P CB -0.600 31.095 31.700 -0.008 0.000 0.926 44 P HA 0.180 nan 4.420 nan 0.000 0.271 44 P C -0.145 177.274 177.300 0.198 0.000 1.233 44 P CA 0.251 63.421 63.100 0.117 0.000 0.764 44 P CB 0.214 31.912 31.700 -0.003 0.000 0.825 45 K N 4.311 124.815 120.400 0.173 0.000 2.285 45 K HA 0.196 4.516 4.320 0.000 0.000 0.286 45 K C -0.177 176.519 176.600 0.161 0.000 1.072 45 K CA -0.763 55.604 56.287 0.133 0.000 0.913 45 K CB 0.118 32.647 32.500 0.048 0.000 1.067 45 K HN 0.286 nan 8.250 nan 0.000 0.479 46 L N 5.570 126.866 121.223 0.123 0.000 2.490 46 L HA 0.013 4.353 4.340 0.000 0.000 0.274 46 L C 0.082 176.913 176.870 -0.065 0.000 1.201 46 L CA 0.802 55.573 54.840 -0.115 0.000 0.869 46 L CB 0.458 42.456 42.059 -0.102 0.000 1.123 46 L HN 0.841 nan 8.230 nan 0.000 0.484 47 L N 5.052 126.231 121.223 -0.073 0.000 2.526 47 L HA 0.385 4.725 4.340 0.000 0.000 0.210 47 L C 0.223 177.119 176.870 0.044 0.000 1.048 47 L CA 0.082 54.880 54.840 -0.071 0.000 0.852 47 L CB 0.204 42.141 42.059 -0.205 0.000 1.128 47 L HN 0.469 nan 8.230 nan 0.000 0.482 48 I N -0.459 120.189 120.570 0.131 0.000 2.656 48 I HA 0.259 4.429 4.170 0.000 0.000 0.292 48 I C -1.478 174.803 176.117 0.274 0.000 1.144 48 I CA -0.848 60.566 61.300 0.189 0.000 1.038 48 I CB 2.621 40.749 38.000 0.213 0.000 1.244 48 I HN -0.062 nan 8.210 nan 0.000 0.420 49 Y N 2.849 123.236 120.300 0.146 0.000 2.602 49 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 49 Y C 0.189 176.204 175.900 0.193 0.000 1.029 49 Y CA -2.185 56.086 58.100 0.285 0.000 1.080 49 Y CB 0.858 39.446 38.460 0.213 0.000 1.284 49 Y HN 0.531 nan 8.280 nan 0.000 0.485 50 R N 2.123 122.686 120.500 0.105 0.000 3.038 50 R HA -0.261 4.079 4.340 0.000 0.000 0.242 50 R C 0.920 177.099 176.300 -0.202 0.000 0.866 50 R CA 1.145 57.131 56.100 -0.191 0.000 0.601 50 R CB -1.366 28.822 30.300 -0.187 0.000 1.107 50 R HN 1.089 nan 8.270 nan 0.000 0.492 51 S N -2.079 113.552 115.700 -0.116 0.000 1.998 51 S HA -0.353 4.117 4.470 0.000 0.000 0.225 51 S C 1.003 175.674 174.600 0.118 0.000 1.062 51 S CA 2.425 60.674 58.200 0.082 0.000 1.630 51 S CB -1.150 62.149 63.200 0.166 0.000 2.147 51 S HN 1.089 nan 8.310 nan 0.000 0.569 52 S N -0.708 114.981 115.700 -0.020 0.000 2.684 52 S HA 0.403 4.874 4.470 0.000 0.000 0.268 52 S C -0.158 174.384 174.600 -0.097 0.000 1.075 52 S CA 0.007 58.187 58.200 -0.032 0.000 1.184 52 S CB -0.075 63.104 63.200 -0.034 0.000 1.129 52 S HN 0.552 nan 8.310 nan 0.000 0.630 53 N N 2.230 120.778 118.700 -0.255 0.000 2.401 53 N HA 0.475 5.215 4.740 0.000 0.000 0.255 53 N C -1.120 174.284 175.510 -0.176 0.000 1.110 53 N CA -0.283 52.563 53.050 -0.340 0.000 0.949 53 N CB 0.888 38.869 38.487 -0.844 0.000 1.110 53 N HN 0.298 nan 8.380 nan 0.000 0.490 54 L N 4.452 125.675 121.223 -0.000 0.000 2.290 54 L HA 0.346 4.686 4.340 0.000 0.000 0.284 54 L C -0.206 176.763 176.870 0.164 0.000 1.078 54 L CA -0.409 54.484 54.840 0.089 0.000 0.815 54 L CB 0.352 42.461 42.059 0.083 0.000 1.162 54 L HN 0.430 nan 8.230 nan 0.000 0.435 55 I N 3.194 123.883 120.570 0.199 0.000 2.813 55 I HA -0.056 4.114 4.170 0.000 0.000 0.287 55 I C 1.066 177.246 176.117 0.105 0.000 1.196 55 I CA 0.405 61.806 61.300 0.169 0.000 1.421 55 I CB 0.727 38.788 38.000 0.102 0.000 1.365 55 I HN 0.669 nan 8.210 nan 0.000 0.591 56 S N 3.419 119.171 115.700 0.087 0.000 2.558 56 S HA 0.221 4.691 4.470 0.000 0.000 0.291 56 S C 1.239 175.871 174.600 0.054 0.000 1.306 56 S CA 0.776 59.014 58.200 0.064 0.000 1.056 56 S CB 0.205 63.435 63.200 0.049 0.000 0.836 56 S HN 1.036 nan 8.310 nan 0.000 0.504 57 G N 3.888 112.720 108.800 0.054 0.000 2.377 57 G HA2 -0.243 3.717 3.960 0.000 0.000 0.250 57 G HA3 -0.243 3.717 3.960 0.000 0.000 0.250 57 G C 0.297 175.239 174.900 0.070 0.000 1.039 57 G CA 0.237 45.369 45.100 0.053 0.000 0.625 57 G HN 0.682 nan 8.290 nan 0.000 0.526 58 I N 3.511 124.126 120.570 0.075 0.000 2.668 58 I HA 0.193 4.363 4.170 0.000 0.000 0.285 58 I C -1.604 174.615 176.117 0.171 0.000 1.168 58 I CA -2.313 59.047 61.300 0.100 0.000 1.424 58 I CB 0.061 38.093 38.000 0.055 0.000 1.377 58 I HN 0.020 nan 8.210 nan 0.000 0.560 59 P HA 0.058 nan 4.420 nan 0.000 0.267 59 P C 0.020 177.434 177.300 0.189 0.000 1.205 59 P CA -0.281 62.935 63.100 0.192 0.000 0.765 59 P CB 0.249 32.056 31.700 0.178 0.000 0.828 60 D N 2.708 123.164 120.400 0.094 0.000 2.488 60 D HA -0.110 4.530 4.640 0.000 0.000 0.260 60 D C 0.785 177.075 176.300 -0.017 0.000 1.273 60 D CA 0.351 54.388 54.000 0.060 0.000 0.912 60 D CB -0.431 40.389 40.800 0.034 0.000 0.982 60 D HN 0.353 nan 8.370 nan 0.000 0.492 61 R N -0.704 119.737 120.500 -0.099 0.000 2.246 61 R HA 0.114 4.454 4.340 0.000 0.000 0.199 61 R C 0.025 176.067 176.300 -0.429 0.000 0.984 61 R CA 0.080 56.013 56.100 -0.278 0.000 1.015 61 R CB 0.017 30.077 30.300 -0.399 0.000 0.930 61 R HN 0.141 nan 8.270 nan 0.000 0.475 62 F N 1.724 121.637 119.950 -0.062 0.000 2.421 62 F HA 0.124 4.652 4.527 0.000 0.000 0.358 62 F C 0.776 176.509 175.800 -0.112 0.000 1.115 62 F CA -0.459 57.478 58.000 -0.104 0.000 1.160 62 F CB 1.038 39.998 39.000 -0.065 0.000 1.123 62 F HN -0.130 nan 8.300 nan 0.000 0.508 63 S N 2.303 117.982 115.700 -0.036 0.000 2.532 63 S HA 0.899 5.369 4.470 0.000 0.000 0.301 63 S C -0.301 174.253 174.600 -0.078 0.000 1.083 63 S CA -0.683 57.496 58.200 -0.035 0.000 1.025 63 S CB 1.769 64.936 63.200 -0.055 0.000 1.056 63 S HN 0.793 nan 8.310 nan 0.000 0.494 64 G N 0.389 109.169 108.800 -0.033 0.000 2.400 64 G HA2 0.646 4.606 3.960 0.000 0.000 0.333 64 G HA3 0.646 4.606 3.960 0.000 0.000 0.333 64 G C -0.797 174.132 174.900 0.049 0.000 1.143 64 G CA -0.657 44.446 45.100 0.004 0.000 0.914 64 G HN 1.213 nan 8.290 nan 0.000 0.480 65 S N -0.146 115.620 115.700 0.110 0.000 2.547 65 S HA 0.871 5.341 4.470 0.000 0.000 0.270 65 S C -0.214 174.429 174.600 0.072 0.000 1.150 65 S CA 0.745 58.982 58.200 0.061 0.000 0.850 65 S CB 1.362 64.567 63.200 0.008 0.000 1.118 65 S HN 2.654 nan 8.310 nan 0.000 0.461 66 G N 1.304 110.081 108.800 -0.038 0.000 2.423 66 G HA2 0.436 4.397 3.960 0.000 0.000 0.684 66 G HA3 0.436 4.397 3.960 0.000 0.000 0.684 66 G C -0.584 174.109 174.900 -0.345 0.000 1.309 66 G CA 0.190 45.141 45.100 -0.248 0.000 0.950 66 G HN 2.317 nan 8.290 nan 0.000 0.587 67 S N -1.051 114.271 115.700 -0.631 0.000 2.587 67 S HA 0.842 5.312 4.470 0.000 0.000 0.269 67 S C 0.692 175.055 174.600 -0.395 0.000 1.154 67 S CA 0.513 58.481 58.200 -0.386 0.000 0.824 67 S CB 1.879 65.000 63.200 -0.131 0.000 1.118 67 S HN 2.067 nan 8.310 nan 0.000 0.462 68 R N -0.398 120.079 120.500 -0.038 0.000 2.632 68 R HA -0.279 4.061 4.340 0.000 0.000 0.149 68 R C 1.726 178.108 176.300 0.135 0.000 0.895 68 R CA 2.721 58.860 56.100 0.064 0.000 1.623 68 R CB -2.469 27.827 30.300 -0.007 0.000 0.572 68 R HN 1.118 nan 8.270 nan 0.000 0.671 69 T N -2.285 112.266 114.554 -0.006 0.000 2.990 69 T HA 0.202 4.552 4.350 0.000 0.000 0.249 69 T C -0.020 174.716 174.700 0.060 0.000 1.039 69 T CA 0.606 62.769 62.100 0.106 0.000 1.036 69 T CB 0.354 69.252 68.868 0.050 0.000 0.994 69 T HN 0.333 nan 8.240 nan 0.000 0.489 70 D N 0.408 120.616 120.400 -0.321 0.000 2.502 70 D HA 0.637 5.277 4.640 0.000 0.000 0.249 70 D C -1.293 174.720 176.300 -0.479 0.000 1.092 70 D CA -0.456 53.425 54.000 -0.198 0.000 0.839 70 D CB 1.377 42.093 40.800 -0.141 0.000 1.264 70 D HN 0.179 nan 8.370 nan 0.000 0.511 71 F N 0.308 120.321 119.950 0.105 0.000 2.654 71 F HA 0.746 5.273 4.527 0.000 0.000 0.334 71 F C 0.243 176.204 175.800 0.268 0.000 1.078 71 F CA -0.633 57.476 58.000 0.181 0.000 0.986 71 F CB 2.394 41.499 39.000 0.176 0.000 1.362 71 F HN 0.028 nan 8.300 nan 0.000 0.498 72 T N 1.816 116.625 114.554 0.424 0.000 3.097 72 T HA 0.462 4.812 4.350 0.000 0.000 0.332 72 T C -2.040 172.614 174.700 -0.076 0.000 1.269 72 T CA -0.449 61.762 62.100 0.184 0.000 1.076 72 T CB 1.865 70.760 68.868 0.045 0.000 1.209 72 T HN 0.467 nan 8.240 nan 0.000 0.474 73 L N 2.918 123.835 121.223 -0.510 0.000 2.322 73 L HA 0.794 5.135 4.340 0.000 0.000 0.281 73 L C -0.455 176.161 176.870 -0.424 0.000 1.014 73 L CA 0.224 54.578 54.840 -0.810 0.000 0.815 73 L CB 1.649 42.852 42.059 -1.428 0.000 1.247 73 L HN 0.664 nan 8.230 nan 0.000 0.421 74 T N 6.217 120.597 114.554 -0.289 0.000 2.829 74 T HA 0.614 4.964 4.350 0.000 0.000 0.280 74 T C -0.325 174.224 174.700 -0.251 0.000 0.999 74 T CA -0.127 61.837 62.100 -0.227 0.000 0.983 74 T CB 0.986 69.757 68.868 -0.161 0.000 0.968 74 T HN 0.420 nan 8.240 nan 0.000 0.446 75 I N 3.854 124.253 120.570 -0.285 0.000 2.390 75 I HA 0.443 4.614 4.170 0.000 0.000 0.283 75 I C -0.152 175.784 176.117 -0.302 0.000 1.016 75 I CA -0.650 60.404 61.300 -0.410 0.000 1.151 75 I CB 0.896 38.676 38.000 -0.367 0.000 1.293 75 I HN 0.391 nan 8.210 nan 0.000 0.458 76 N N 8.206 126.726 118.700 -0.300 0.000 2.621 76 N HA 0.377 5.118 4.740 0.000 0.000 0.271 76 N C -2.854 172.550 175.510 -0.176 0.000 1.181 76 N CA -1.205 51.725 53.050 -0.200 0.000 0.805 76 N CB 2.215 40.611 38.487 -0.151 0.000 1.351 76 N HN 0.258 nan 8.380 nan 0.000 0.539 77 P HA 0.287 nan 4.420 nan 0.000 0.290 77 P C -0.534 176.676 177.300 -0.149 0.000 1.275 77 P CA -0.497 62.522 63.100 -0.135 0.000 0.841 77 P CB 1.723 33.367 31.700 -0.094 0.000 1.042 78 V N 3.566 123.407 119.914 -0.121 0.000 2.393 78 V HA -0.008 4.112 4.120 0.000 0.000 0.257 78 V C 1.165 177.223 176.094 -0.060 0.000 1.040 78 V CA 0.447 62.688 62.300 -0.098 0.000 1.097 78 V CB -1.360 30.422 31.823 -0.068 0.000 1.101 78 V HN 0.578 nan 8.190 nan 0.000 0.479 79 E N 2.871 123.038 120.200 -0.055 0.000 2.392 79 E HA 0.321 4.671 4.350 0.000 0.000 0.256 79 E C 1.330 177.934 176.600 0.007 0.000 1.145 79 E CA 0.239 56.626 56.400 -0.022 0.000 0.929 79 E CB 0.781 30.473 29.700 -0.012 0.000 0.998 79 E HN 0.648 nan 8.360 nan 0.000 0.442 80 A N 1.971 124.795 122.820 0.007 0.000 2.015 80 A HA -0.135 4.185 4.320 0.000 0.000 0.219 80 A C 1.102 178.705 177.584 0.033 0.000 1.163 80 A CA 1.440 53.484 52.037 0.012 0.000 0.646 80 A CB -0.244 18.756 19.000 0.000 0.000 0.806 80 A HN 0.698 nan 8.150 nan 0.000 0.448 81 D N -0.900 119.527 120.400 0.045 0.000 2.870 81 D HA 0.058 4.699 4.640 0.000 0.000 0.241 81 D C -0.743 175.627 176.300 0.116 0.000 1.234 81 D CA -0.004 54.036 54.000 0.066 0.000 0.844 81 D CB 0.103 40.939 40.800 0.060 0.000 1.051 81 D HN 0.220 nan 8.370 nan 0.000 0.469 82 D N -0.175 120.306 120.400 0.134 0.000 2.500 82 D HA 0.062 4.702 4.640 0.000 0.000 0.217 82 D C 0.427 176.883 176.300 0.259 0.000 1.159 82 D CA -0.206 53.938 54.000 0.240 0.000 0.828 82 D CB 1.309 42.243 40.800 0.224 0.000 1.039 82 D HN 0.075 nan 8.370 nan 0.000 0.512 83 V N 1.524 121.530 119.914 0.152 0.000 2.485 83 V HA 0.493 4.613 4.120 0.000 0.000 0.287 83 V C 0.617 176.771 176.094 0.102 0.000 1.022 83 V CA 0.412 62.791 62.300 0.130 0.000 1.067 83 V CB 0.293 32.159 31.823 0.073 0.000 0.967 83 V HN 0.320 nan 8.190 nan 0.000 0.479 84 A N 4.651 127.531 122.820 0.101 0.000 2.375 84 A HA 0.713 5.033 4.320 0.000 0.000 0.299 84 A C -0.461 177.084 177.584 -0.065 0.000 1.044 84 A CA -0.509 51.503 52.037 -0.042 0.000 0.585 84 A CB 0.887 19.747 19.000 -0.233 0.000 1.438 84 A HN 0.577 nan 8.150 nan 0.000 0.574 85 T N 0.467 114.893 114.554 -0.213 0.000 2.824 85 T HA 0.674 5.025 4.350 0.000 0.000 0.280 85 T C -1.270 173.117 174.700 -0.522 0.000 0.995 85 T CA 0.073 62.017 62.100 -0.259 0.000 1.009 85 T CB 0.707 69.417 68.868 -0.263 0.000 0.955 85 T HN 0.404 nan 8.240 nan 0.000 0.452 86 Y N 0.983 121.145 120.300 -0.229 0.000 2.393 86 Y HA 0.591 5.142 4.550 0.000 0.000 0.341 86 Y C -0.684 175.097 175.900 -0.199 0.000 0.988 86 Y CA -1.029 57.047 58.100 -0.040 0.000 1.078 86 Y CB 1.515 40.070 38.460 0.159 0.000 1.203 86 Y HN 0.599 nan 8.280 nan 0.000 0.453 87 Y N 1.124 121.725 120.300 0.503 0.000 2.499 87 Y HA 0.599 5.150 4.550 0.000 0.000 0.347 87 Y C -0.089 175.981 175.900 0.284 0.000 0.987 87 Y CA -1.465 56.863 58.100 0.381 0.000 1.044 87 Y CB 1.510 40.196 38.460 0.377 0.000 1.245 87 Y HN 0.727 nan 8.280 nan 0.000 0.461 88 c N 1.011 119.699 118.600 0.147 0.000 2.470 88 c HA 0.872 5.442 4.570 0.000 0.000 0.341 88 c C -0.710 173.290 174.090 -0.150 0.000 1.190 88 c CA -0.766 55.315 56.329 -0.414 0.000 1.904 88 c CB 1.319 43.324 42.510 -0.841 0.000 2.354 88 c HN 0.906 nan 8.230 nan 0.000 0.509 89 Q N 1.299 120.927 119.800 -0.287 0.000 2.295 89 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 89 Q C -1.483 174.313 176.000 -0.339 0.000 1.010 89 Q CA -0.123 55.453 55.803 -0.379 0.000 0.856 89 Q CB 2.064 30.470 28.738 -0.552 0.000 1.349 89 Q HN 0.938 nan 8.270 nan 0.000 0.412 90 Q N 0.938 120.550 119.800 -0.314 0.000 2.205 90 Q HA 0.616 4.956 4.340 0.000 0.000 0.249 90 Q C -0.430 175.477 176.000 -0.156 0.000 0.948 90 Q CA -0.330 55.323 55.803 -0.250 0.000 0.895 90 Q CB 1.788 30.407 28.738 -0.197 0.000 1.249 90 Q HN 0.550 nan 8.270 nan 0.000 0.458 91 S N -0.397 115.261 115.700 -0.069 0.000 3.025 91 S HA 0.168 4.638 4.470 0.000 0.000 0.251 91 S C 0.118 174.576 174.600 -0.237 0.000 0.954 91 S CA -0.413 57.730 58.200 -0.094 0.000 1.092 91 S CB -0.533 62.681 63.200 0.024 0.000 1.079 91 S HN 0.758 nan 8.310 nan 0.000 0.543 92 N N 1.907 120.513 118.700 -0.157 0.000 2.220 92 N HA 0.008 4.748 4.740 0.000 0.000 0.182 92 N C 0.336 175.748 175.510 -0.164 0.000 1.023 92 N CA 0.753 53.692 53.050 -0.184 0.000 0.856 92 N CB 0.348 38.863 38.487 0.046 0.000 0.997 92 N HN 0.703 nan 8.380 nan 0.000 0.429 93 E N 0.741 120.883 120.200 -0.097 0.000 2.256 93 E HA 0.091 4.441 4.350 0.000 0.000 0.267 93 E C -1.429 175.128 176.600 -0.072 0.000 0.892 93 E CA -0.907 55.451 56.400 -0.070 0.000 0.775 93 E CB 1.384 31.063 29.700 -0.036 0.000 1.207 93 E HN 0.246 nan 8.360 nan 0.000 0.420 94 D N 4.064 124.427 120.400 -0.061 0.000 2.253 94 D HA 0.278 4.918 4.640 0.000 0.000 0.249 94 D C -2.079 174.202 176.300 -0.032 0.000 1.049 94 D CA -1.577 52.393 54.000 -0.050 0.000 0.929 94 D CB 1.071 41.843 40.800 -0.046 0.000 1.176 94 D HN 0.228 nan 8.370 nan 0.000 0.437 95 P HA 0.119 nan 4.420 nan 0.000 0.267 95 P C -0.000 177.279 177.300 -0.035 0.000 1.205 95 P CA -0.248 62.839 63.100 -0.023 0.000 0.765 95 P CB 0.708 32.403 31.700 -0.008 0.000 0.828 96 L N 3.400 124.595 121.223 -0.046 0.000 2.500 96 L HA 0.194 4.534 4.340 0.000 0.000 0.272 96 L C 1.041 177.875 176.870 -0.059 0.000 1.149 96 L CA -0.084 54.702 54.840 -0.090 0.000 0.897 96 L CB -0.473 41.523 42.059 -0.105 0.000 1.178 96 L HN 0.437 nan 8.230 nan 0.000 0.473 97 T N -0.472 114.025 114.554 -0.095 0.000 2.918 97 T HA 0.708 5.058 4.350 0.000 0.000 0.286 97 T C -0.471 174.161 174.700 -0.115 0.000 1.026 97 T CA -0.637 61.454 62.100 -0.014 0.000 1.031 97 T CB 1.800 70.664 68.868 -0.007 0.000 1.046 97 T HN 0.149 nan 8.240 nan 0.000 0.479 98 F N -0.046 119.874 119.950 -0.049 0.000 2.556 98 F HA 0.693 5.220 4.527 0.000 0.000 0.327 98 F C 1.060 176.865 175.800 0.008 0.000 1.059 98 F CA -0.684 57.290 58.000 -0.043 0.000 0.953 98 F CB 1.721 40.642 39.000 -0.132 0.000 1.227 98 F HN 0.943 nan 8.300 nan 0.000 0.478 99 G N -0.104 108.855 108.800 0.265 0.000 2.504 99 G HA2 0.456 4.416 3.960 0.000 0.000 0.288 99 G HA3 0.456 4.416 3.960 0.000 0.000 0.288 99 G C 0.419 175.521 174.900 0.337 0.000 1.182 99 G CA -0.183 45.050 45.100 0.222 0.000 0.894 99 G HN 0.887 nan 8.290 nan 0.000 0.521 100 A N -0.350 122.614 122.820 0.240 0.000 2.168 100 A HA 0.521 4.841 4.320 0.000 0.000 0.215 100 A C 1.486 179.240 177.584 0.282 0.000 1.152 100 A CA 1.478 53.658 52.037 0.240 0.000 0.716 100 A CB -0.815 18.269 19.000 0.140 0.000 0.794 100 A HN 2.535 nan 8.150 nan 0.000 0.465 101 G N -2.847 106.070 108.800 0.196 0.000 2.629 101 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 101 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 101 G C -0.614 174.284 174.900 -0.003 0.000 1.232 101 G CA -0.419 44.619 45.100 -0.104 0.000 0.803 101 G HN 0.774 nan 8.290 nan 0.000 0.638 102 T N 1.466 116.007 114.554 -0.020 0.000 2.952 102 T HA 0.575 4.925 4.350 0.000 0.000 0.305 102 T C -0.409 174.336 174.700 0.074 0.000 1.064 102 T CA -0.769 61.371 62.100 0.067 0.000 1.008 102 T CB 2.050 70.996 68.868 0.130 0.000 1.078 102 T HN 0.620 nan 8.240 nan 0.000 0.459 103 K N 2.588 123.031 120.400 0.071 0.000 2.265 103 K HA 0.487 4.807 4.320 0.000 0.000 0.267 103 K C -0.958 175.718 176.600 0.127 0.000 0.994 103 K CA -0.756 55.583 56.287 0.087 0.000 0.860 103 K CB 1.168 33.702 32.500 0.057 0.000 1.099 103 K HN 0.462 nan 8.250 nan 0.000 0.448 104 L N 5.412 126.740 121.223 0.175 0.000 2.270 104 L HA 0.229 4.569 4.340 0.000 0.000 0.286 104 L C -0.318 176.640 176.870 0.147 0.000 1.059 104 L CA -0.039 54.899 54.840 0.164 0.000 0.839 104 L CB 0.374 42.566 42.059 0.222 0.000 1.221 104 L HN 0.581 nan 8.230 nan 0.000 0.431 105 E N 4.454 124.741 120.200 0.144 0.000 2.212 105 E HA 0.422 4.773 4.350 0.000 0.000 0.270 105 E C -0.640 176.037 176.600 0.127 0.000 0.956 105 E CA -1.124 55.373 56.400 0.162 0.000 0.825 105 E CB 1.832 31.692 29.700 0.265 0.000 1.167 105 E HN 0.314 nan 8.360 nan 0.000 0.400 106 I N 1.716 122.335 120.570 0.082 0.000 2.882 106 I HA 0.085 4.255 4.170 0.000 0.000 0.286 106 I C 0.491 176.602 176.117 -0.009 0.000 1.139 106 I CA -0.072 61.239 61.300 0.018 0.000 1.379 106 I CB 0.881 38.864 38.000 -0.028 0.000 1.410 106 I HN 0.711 nan 8.210 nan 0.000 0.594 107 K N 5.750 126.104 120.400 -0.078 0.000 2.118 107 K HA 0.739 5.059 4.320 0.000 0.000 0.254 107 K C -0.513 175.873 176.600 -0.356 0.000 0.961 107 K CA -0.644 55.528 56.287 -0.192 0.000 0.876 107 K CB 1.938 34.406 32.500 -0.054 0.000 1.077 107 K HN 0.768 nan 8.250 nan 0.000 0.440 108 R N 0.724 120.834 120.500 -0.650 0.000 2.844 108 R HA 0.644 4.984 4.340 0.000 0.000 0.264 108 R C -1.426 174.675 176.300 -0.331 0.000 1.077 108 R CA -1.062 54.764 56.100 -0.457 0.000 0.953 108 R CB 0.639 30.658 30.300 -0.468 0.000 1.272 108 R HN 0.589 nan 8.270 nan 0.000 0.447 109 A N 1.016 123.755 122.820 -0.136 0.000 2.371 109 A HA 0.273 4.593 4.320 0.000 0.000 0.257 109 A C -0.598 177.054 177.584 0.112 0.000 1.089 109 A CA -0.452 51.586 52.037 0.002 0.000 0.794 109 A CB 0.060 19.070 19.000 0.016 0.000 1.029 109 A HN 0.668 nan 8.150 nan 0.000 0.488 110 D N 0.607 121.124 120.400 0.196 0.000 2.472 110 D HA 0.390 5.030 4.640 0.000 0.000 0.237 110 D C 0.088 176.543 176.300 0.257 0.000 1.141 110 D CA 1.387 55.566 54.000 0.299 0.000 0.875 110 D CB 0.837 41.764 40.800 0.212 0.000 1.192 110 D HN 0.713 nan 8.370 nan 0.000 0.450 111 A N 1.063 124.086 122.820 0.337 0.000 2.408 111 A HA 0.647 4.967 4.320 0.000 0.000 0.295 111 A C -0.331 177.419 177.584 0.277 0.000 1.040 111 A CA -0.695 51.498 52.037 0.259 0.000 0.707 111 A CB 1.458 20.604 19.000 0.243 0.000 1.235 111 A HN 0.556 nan 8.150 nan 0.000 0.418 112 A N 3.213 126.142 122.820 0.182 0.000 2.351 112 A HA 0.764 5.085 4.320 0.000 0.000 0.257 112 A C -2.476 175.125 177.584 0.029 0.000 1.087 112 A CA -1.409 50.684 52.037 0.093 0.000 0.798 112 A CB -0.368 18.684 19.000 0.088 0.000 1.033 112 A HN 0.560 nan 8.150 nan 0.000 0.488 113 P HA 0.205 nan 4.420 nan 0.000 0.276 113 P C -0.443 176.850 177.300 -0.011 0.000 1.243 113 P CA 0.095 63.160 63.100 -0.058 0.000 0.768 113 P CB 0.441 31.952 31.700 -0.315 0.000 0.856 114 T N 3.525 118.105 114.554 0.043 0.000 2.775 114 T HA 0.203 4.553 4.350 0.000 0.000 0.287 114 T C 0.465 175.178 174.700 0.022 0.000 0.909 114 T CA -0.082 62.035 62.100 0.028 0.000 1.081 114 T CB -0.352 68.542 68.868 0.043 0.000 0.891 114 T HN 0.073 nan 8.240 nan 0.000 0.544 115 V N 3.532 123.435 119.914 -0.017 0.000 2.785 115 V HA 0.534 4.654 4.120 0.000 0.000 0.300 115 V C 0.430 176.501 176.094 -0.039 0.000 1.062 115 V CA -0.581 61.701 62.300 -0.031 0.000 1.029 115 V CB 1.797 33.569 31.823 -0.085 0.000 1.024 115 V HN 0.807 nan 8.190 nan 0.000 0.477 116 S N 2.927 118.594 115.700 -0.055 0.000 2.571 116 S HA 0.617 5.087 4.470 0.000 0.000 0.284 116 S C -0.678 173.747 174.600 -0.292 0.000 1.128 116 S CA -0.358 57.721 58.200 -0.201 0.000 0.970 116 S CB 1.745 64.758 63.200 -0.312 0.000 1.039 116 S HN 0.646 nan 8.310 nan 0.000 0.485 117 I N 2.517 122.911 120.570 -0.294 0.000 2.577 117 I HA 0.643 4.813 4.170 0.000 0.000 0.305 117 I C -1.722 174.180 176.117 -0.358 0.000 0.986 117 I CA -0.934 60.273 61.300 -0.154 0.000 1.189 117 I CB 0.882 38.962 38.000 0.133 0.000 1.355 117 I HN 0.546 nan 8.210 nan 0.000 0.476 118 F N 6.145 126.070 119.950 -0.041 0.000 2.536 118 F HA 0.465 4.993 4.527 0.000 0.000 0.322 118 F C -2.177 173.461 175.800 -0.269 0.000 1.144 118 F CA -2.073 55.827 58.000 -0.166 0.000 0.924 118 F CB 1.228 40.141 39.000 -0.145 0.000 1.181 118 F HN 0.267 nan 8.300 nan 0.000 0.438 119 P HA -0.066 nan 4.420 nan 0.000 0.268 119 P C -2.312 174.838 177.300 -0.251 0.000 1.189 119 P CA -0.424 62.385 63.100 -0.485 0.000 0.771 119 P CB -0.154 31.174 31.700 -0.622 0.000 0.822 120 P HA -0.033 nan 4.420 nan 0.000 0.268 120 P C -0.137 177.038 177.300 -0.208 0.000 1.208 120 P CA 0.298 63.211 63.100 -0.312 0.000 0.777 120 P CB 0.519 31.925 31.700 -0.490 0.000 0.875 121 S N 0.653 116.254 115.700 -0.164 0.000 2.617 121 S HA 0.139 4.609 4.470 0.000 0.000 0.269 121 S C 1.654 176.196 174.600 -0.097 0.000 1.292 121 S CA -0.393 57.737 58.200 -0.116 0.000 1.010 121 S CB 0.100 63.239 63.200 -0.102 0.000 0.944 121 S HN 0.422 nan 8.310 nan 0.000 0.536 122 S N 2.862 118.524 115.700 -0.065 0.000 2.380 122 S HA -0.196 4.274 4.470 0.000 0.000 0.229 122 S C 1.603 176.178 174.600 -0.043 0.000 1.043 122 S CA 1.788 59.964 58.200 -0.041 0.000 1.038 122 S CB -0.540 62.645 63.200 -0.026 0.000 0.872 122 S HN 0.812 nan 8.310 nan 0.000 0.456 123 E N 1.006 121.177 120.200 -0.049 0.000 2.058 123 E HA -0.245 4.105 4.350 0.000 0.000 0.194 123 E C 2.345 178.913 176.600 -0.053 0.000 0.997 123 E CA 1.203 57.575 56.400 -0.046 0.000 0.801 123 E CB -0.213 29.458 29.700 -0.048 0.000 0.746 123 E HN 0.587 nan 8.360 nan 0.000 0.450 124 Q N 0.649 120.405 119.800 -0.074 0.000 2.119 124 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 124 Q C 2.271 178.224 176.000 -0.078 0.000 0.972 124 Q CA 0.786 56.538 55.803 -0.085 0.000 0.847 124 Q CB 0.074 28.741 28.738 -0.119 0.000 0.903 124 Q HN 0.277 nan 8.270 nan 0.000 0.433 125 L N -0.330 120.846 121.223 -0.079 0.000 2.093 125 L HA -0.153 4.188 4.340 0.000 0.000 0.208 125 L C 2.408 179.265 176.870 -0.022 0.000 1.085 125 L CA 1.225 56.037 54.840 -0.048 0.000 0.755 125 L CB -0.481 41.562 42.059 -0.027 0.000 0.904 125 L HN 0.210 nan 8.230 nan 0.000 0.435 126 T N -0.652 113.888 114.554 -0.024 0.000 2.849 126 T HA -0.140 4.210 4.350 0.000 0.000 0.270 126 T C 1.911 176.602 174.700 -0.016 0.000 1.066 126 T CA 1.632 63.723 62.100 -0.015 0.000 1.130 126 T CB -0.138 68.719 68.868 -0.018 0.000 0.864 126 T HN 0.536 nan 8.240 nan 0.000 0.481 127 S N -0.099 115.586 115.700 -0.025 0.000 2.593 127 S HA 0.357 4.828 4.470 0.000 0.000 0.217 127 S C 1.743 176.332 174.600 -0.019 0.000 0.966 127 S CA 0.491 58.677 58.200 -0.023 0.000 0.914 127 S CB -0.023 63.159 63.200 -0.030 0.000 0.776 127 S HN 0.654 nan 8.310 nan 0.000 0.523 128 G N 0.411 109.202 108.800 -0.016 0.000 2.143 128 G HA2 -0.092 3.868 3.960 0.000 0.000 0.248 128 G HA3 -0.092 3.868 3.960 0.000 0.000 0.248 128 G C 0.286 175.175 174.900 -0.019 0.000 0.991 128 G CA -0.189 44.907 45.100 -0.007 0.000 0.689 128 G HN 1.077 nan 8.290 nan 0.000 0.522 129 G N -0.954 107.821 108.800 -0.042 0.000 2.410 129 G HA2 0.846 4.806 3.960 0.000 0.000 0.330 129 G HA3 0.846 4.806 3.960 0.000 0.000 0.330 129 G C -0.204 174.629 174.900 -0.110 0.000 1.142 129 G CA -0.042 45.020 45.100 -0.064 0.000 0.902 129 G HN 1.687 nan 8.290 nan 0.000 0.491 130 A N 1.024 123.756 122.820 -0.147 0.000 2.599 130 A HA 0.691 5.011 4.320 0.000 0.000 0.281 130 A C -0.223 177.185 177.584 -0.293 0.000 1.137 130 A CA -0.456 51.408 52.037 -0.288 0.000 0.767 130 A CB 0.997 19.805 19.000 -0.319 0.000 1.266 130 A HN 0.701 nan 8.150 nan 0.000 0.420 131 S N 0.314 115.837 115.700 -0.295 0.000 2.593 131 S HA 0.767 5.238 4.470 0.000 0.000 0.297 131 S C -0.407 174.020 174.600 -0.288 0.000 1.112 131 S CA -0.563 57.482 58.200 -0.259 0.000 1.043 131 S CB 1.765 64.852 63.200 -0.188 0.000 1.054 131 S HN 0.843 nan 8.310 nan 0.000 0.516 132 V N 2.718 122.476 119.914 -0.260 0.000 2.532 132 V HA 0.364 4.484 4.120 0.000 0.000 0.294 132 V C -0.711 175.367 176.094 -0.027 0.000 1.036 132 V CA -0.728 61.487 62.300 -0.142 0.000 0.876 132 V CB 1.471 33.188 31.823 -0.177 0.000 1.012 132 V HN 0.682 nan 8.190 nan 0.000 0.432 133 V N 3.272 123.217 119.914 0.053 0.000 2.472 133 V HA 0.557 4.677 4.120 0.000 0.000 0.290 133 V C 0.104 176.268 176.094 0.117 0.000 1.037 133 V CA -0.488 61.816 62.300 0.005 0.000 0.908 133 V CB 1.668 33.325 31.823 -0.276 0.000 0.985 133 V HN 1.048 nan 8.190 nan 0.000 0.454 134 c N 6.369 125.034 118.600 0.108 0.000 2.442 134 c HA 0.702 5.273 4.570 0.000 0.000 0.335 134 c C -0.893 173.185 174.090 -0.020 0.000 1.134 134 c CA -0.714 55.619 56.329 0.007 0.000 1.344 134 c CB -0.537 41.904 42.510 -0.116 0.000 1.956 134 c HN 0.633 nan 8.230 nan 0.000 0.438 135 F N 6.093 126.104 119.950 0.103 0.000 2.411 135 F HA 0.574 5.101 4.527 0.000 0.000 0.350 135 F C 0.543 176.361 175.800 0.030 0.000 1.114 135 F CA -0.979 57.074 58.000 0.088 0.000 1.135 135 F CB 1.385 40.478 39.000 0.154 0.000 1.120 135 F HN 0.628 nan 8.300 nan 0.000 0.495 136 L N 2.399 123.746 121.223 0.207 0.000 2.488 136 L HA 0.533 4.873 4.340 0.000 0.000 0.250 136 L C -0.531 176.478 176.870 0.232 0.000 1.280 136 L CA -0.795 54.109 54.840 0.106 0.000 0.929 136 L CB 0.127 42.156 42.059 -0.049 0.000 1.200 136 L HN 0.348 nan 8.230 nan 0.000 0.495 137 N N 2.024 120.852 118.700 0.214 0.000 2.503 137 N HA 0.151 4.891 4.740 0.000 0.000 0.267 137 N C -0.175 175.490 175.510 0.258 0.000 1.214 137 N CA -0.258 52.920 53.050 0.214 0.000 0.959 137 N CB 0.489 39.039 38.487 0.106 0.000 1.142 137 N HN 0.497 nan 8.380 nan 0.000 0.455 138 N N 0.612 119.430 118.700 0.195 0.000 2.536 138 N HA -0.228 4.512 4.740 0.000 0.000 0.299 138 N C -1.082 174.582 175.510 0.256 0.000 1.309 138 N CA 1.009 54.144 53.050 0.143 0.000 0.696 138 N CB -1.126 37.416 38.487 0.093 0.000 0.965 138 N HN 0.494 nan 8.380 nan 0.000 0.530 139 F N -0.298 119.715 119.950 0.105 0.000 2.662 139 F HA 0.766 5.293 4.527 0.000 0.000 0.312 139 F C -1.321 174.632 175.800 0.256 0.000 1.113 139 F CA -1.338 56.714 58.000 0.088 0.000 0.951 139 F CB 1.431 40.354 39.000 -0.129 0.000 1.344 139 F HN 0.111 nan 8.300 nan 0.000 0.462 140 Y N 2.024 122.559 120.300 0.391 0.000 2.441 140 Y HA 0.641 5.192 4.550 0.000 0.000 0.334 140 Y C -3.025 173.154 175.900 0.464 0.000 1.061 140 Y CA -2.204 56.112 58.100 0.359 0.000 1.032 140 Y CB 2.701 41.285 38.460 0.206 0.000 1.266 140 Y HN 0.436 nan 8.280 nan 0.000 0.441 141 P HA 0.221 nan 4.420 nan 0.000 0.293 141 P C 0.088 177.347 177.300 -0.068 0.000 1.298 141 P CA -0.239 62.443 63.100 -0.697 0.000 0.757 141 P CB 0.916 32.337 31.700 -0.464 0.000 1.262 142 K N -0.533 119.690 120.400 -0.295 0.000 2.217 142 K HA -0.064 4.256 4.320 0.000 0.000 0.202 142 K C -0.248 176.410 176.600 0.097 0.000 1.051 142 K CA 0.865 56.964 56.287 -0.312 0.000 0.952 142 K CB -0.462 31.590 32.500 -0.747 0.000 0.736 142 K HN 0.432 nan 8.250 nan 0.000 0.453 143 D N 0.913 121.345 120.400 0.054 0.000 2.363 143 D HA 0.135 4.775 4.640 0.000 0.000 0.263 143 D C -0.770 175.646 176.300 0.193 0.000 1.258 143 D CA 0.617 54.656 54.000 0.064 0.000 0.907 143 D CB 0.439 41.220 40.800 -0.031 0.000 1.107 143 D HN 0.145 nan 8.370 nan 0.000 0.495 144 I N 2.464 123.135 120.570 0.169 0.000 2.827 144 I HA 0.337 4.508 4.170 0.000 0.000 0.298 144 I C -1.607 174.557 176.117 0.079 0.000 1.235 144 I CA -0.870 60.495 61.300 0.107 0.000 1.021 144 I CB 1.933 39.871 38.000 -0.103 0.000 1.259 144 I HN 0.116 nan 8.210 nan 0.000 0.427 145 N N 4.810 123.524 118.700 0.023 0.000 2.342 145 N HA 0.539 5.279 4.740 0.000 0.000 0.293 145 N C -1.826 173.668 175.510 -0.026 0.000 1.026 145 N CA -0.304 52.761 53.050 0.025 0.000 0.857 145 N CB 2.211 40.706 38.487 0.013 0.000 1.256 145 N HN 0.301 nan 8.380 nan 0.000 0.484 146 V N 3.858 123.765 119.914 -0.011 0.000 2.357 146 V HA 0.400 4.521 4.120 0.000 0.000 0.284 146 V C -0.189 175.867 176.094 -0.062 0.000 1.018 146 V CA -0.583 61.662 62.300 -0.091 0.000 0.841 146 V CB 1.014 32.779 31.823 -0.096 0.000 0.991 146 V HN 0.577 nan 8.190 nan 0.000 0.437 147 K N 4.228 124.549 120.400 -0.132 0.000 2.323 147 K HA 0.447 4.767 4.320 0.000 0.000 0.259 147 K C -1.511 174.992 176.600 -0.161 0.000 0.947 147 K CA -0.508 55.735 56.287 -0.072 0.000 0.819 147 K CB 1.637 34.109 32.500 -0.047 0.000 1.109 147 K HN 0.585 nan 8.250 nan 0.000 0.429 148 W N 2.516 123.810 121.300 -0.010 0.000 2.520 148 W HA 0.380 5.040 4.660 0.000 0.000 0.323 148 W C -0.106 176.393 176.519 -0.034 0.000 1.062 148 W CA -0.575 56.764 57.345 -0.011 0.000 1.215 148 W CB 1.476 30.939 29.460 0.006 0.000 1.340 148 W HN 0.184 nan 8.180 nan 0.000 0.516 149 K N 3.961 124.504 120.400 0.239 0.000 2.535 149 K HA 0.447 4.767 4.320 0.000 0.000 0.253 149 K C -1.012 175.567 176.600 -0.035 0.000 0.953 149 K CA -0.515 55.813 56.287 0.069 0.000 0.863 149 K CB 1.050 33.552 32.500 0.003 0.000 1.111 149 K HN 0.377 nan 8.250 nan 0.000 0.431 150 I N 3.493 123.981 120.570 -0.136 0.000 2.307 150 I HA 0.115 4.285 4.170 0.000 0.000 0.289 150 I C -0.573 175.353 176.117 -0.318 0.000 1.021 150 I CA -0.470 60.604 61.300 -0.377 0.000 1.224 150 I CB 1.136 38.839 38.000 -0.494 0.000 1.376 150 I HN 0.683 nan 8.210 nan 0.000 0.470 151 D N 5.766 125.977 120.400 -0.315 0.000 2.737 151 D HA -0.170 4.471 4.640 0.000 0.000 0.238 151 D C 1.087 177.321 176.300 -0.110 0.000 1.157 151 D CA 1.691 55.584 54.000 -0.179 0.000 0.694 151 D CB -0.799 39.947 40.800 -0.090 0.000 1.021 151 D HN 1.082 nan 8.370 nan 0.000 0.420 152 G N -1.179 107.560 108.800 -0.102 0.000 2.184 152 G HA2 -0.302 3.659 3.960 0.000 0.000 0.264 152 G HA3 -0.302 3.659 3.960 0.000 0.000 0.264 152 G C 0.436 175.306 174.900 -0.049 0.000 0.975 152 G CA 0.495 45.557 45.100 -0.064 0.000 0.642 152 G HN 0.720 nan 8.290 nan 0.000 0.536 153 S N -0.233 115.431 115.700 -0.060 0.000 2.537 153 S HA 0.571 5.041 4.470 0.000 0.000 0.301 153 S C -0.264 174.319 174.600 -0.028 0.000 1.092 153 S CA -0.676 57.499 58.200 -0.043 0.000 1.048 153 S CB 2.302 65.471 63.200 -0.052 0.000 1.053 153 S HN 0.348 nan 8.310 nan 0.000 0.501 154 E N 2.052 122.250 120.200 -0.004 0.000 2.001 154 E HA 0.109 4.459 4.350 0.000 0.000 0.279 154 E C -0.410 176.207 176.600 0.029 0.000 1.045 154 E CA -0.283 56.133 56.400 0.027 0.000 0.833 154 E CB 0.444 30.160 29.700 0.027 0.000 1.077 154 E HN 0.385 nan 8.360 nan 0.000 0.397 155 R N 3.674 124.196 120.500 0.036 0.000 2.202 155 R HA 0.089 4.429 4.340 0.000 0.000 0.334 155 R C -0.184 176.145 176.300 0.049 0.000 1.036 155 R CA -0.140 55.967 56.100 0.013 0.000 0.878 155 R CB 0.574 30.855 30.300 -0.033 0.000 1.067 155 R HN 0.441 nan 8.270 nan 0.000 0.457 156 Q N 2.582 122.408 119.800 0.043 0.000 2.144 156 Q HA 0.167 4.507 4.340 0.000 0.000 0.305 156 Q C -1.103 174.921 176.000 0.040 0.000 0.876 156 Q CA -0.263 55.578 55.803 0.064 0.000 1.130 156 Q CB 0.719 29.508 28.738 0.086 0.000 1.267 156 Q HN 0.506 nan 8.270 nan 0.000 0.433 157 N N -0.632 118.075 118.700 0.012 0.000 2.370 157 N HA 0.458 5.198 4.740 0.000 0.000 0.303 157 N C 0.677 176.173 175.510 -0.024 0.000 1.103 157 N CA 0.952 54.004 53.050 0.004 0.000 0.848 157 N CB 1.454 39.942 38.487 0.001 0.000 1.235 157 N HN 0.295 nan 8.380 nan 0.000 0.496 158 G N 0.603 109.389 108.800 -0.024 0.000 2.157 158 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 158 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 158 G C -0.408 174.450 174.900 -0.070 0.000 0.979 158 G CA 0.368 45.437 45.100 -0.051 0.000 0.650 158 G HN 0.549 nan 8.290 nan 0.000 0.529 159 V N 1.290 121.187 119.914 -0.028 0.000 2.408 159 V HA 0.640 4.760 4.120 0.000 0.000 0.267 159 V C 0.465 176.579 176.094 0.033 0.000 1.047 159 V CA -0.287 62.017 62.300 0.007 0.000 0.937 159 V CB 1.190 33.075 31.823 0.103 0.000 0.999 159 V HN 0.307 nan 8.190 nan 0.000 0.472 160 L N 5.466 126.701 121.223 0.021 0.000 2.333 160 L HA 0.602 4.942 4.340 0.000 0.000 0.280 160 L C -0.141 176.723 176.870 -0.010 0.000 1.004 160 L CA -0.233 54.618 54.840 0.017 0.000 0.820 160 L CB 1.579 43.641 42.059 0.005 0.000 1.247 160 L HN 0.479 nan 8.230 nan 0.000 0.416 161 N N 1.254 119.919 118.700 -0.058 0.000 2.321 161 N HA 0.684 5.425 4.740 0.000 0.000 0.299 161 N C -1.138 174.144 175.510 -0.380 0.000 1.048 161 N CA -0.457 52.413 53.050 -0.302 0.000 0.836 161 N CB 2.228 40.498 38.487 -0.361 0.000 1.269 161 N HN 0.516 nan 8.380 nan 0.000 0.486 162 S N 1.332 116.707 115.700 -0.542 0.000 2.536 162 S HA 0.703 5.173 4.470 0.000 0.000 0.271 162 S C -1.866 172.559 174.600 -0.291 0.000 1.134 162 S CA -0.717 57.366 58.200 -0.196 0.000 0.897 162 S CB 0.732 63.934 63.200 0.004 0.000 1.094 162 S HN 0.445 nan 8.310 nan 0.000 0.473 163 W N 2.470 123.837 121.300 0.112 0.000 2.936 163 W HA 0.384 5.044 4.660 0.000 0.000 0.338 163 W C 0.139 176.722 176.519 0.108 0.000 1.121 163 W CA -1.013 56.404 57.345 0.121 0.000 1.209 163 W CB 1.598 31.121 29.460 0.105 0.000 1.420 163 W HN 0.771 nan 8.180 nan 0.000 0.516 164 T N -1.551 113.211 114.554 0.347 0.000 2.874 164 T HA 0.234 4.584 4.350 0.000 0.000 0.281 164 T C 0.044 174.915 174.700 0.286 0.000 0.994 164 T CA -0.592 61.650 62.100 0.236 0.000 1.015 164 T CB 1.701 70.653 68.868 0.141 0.000 1.028 164 T HN 0.210 nan 8.240 nan 0.000 0.523 165 D N 0.353 120.861 120.400 0.180 0.000 2.411 165 D HA 0.093 4.734 4.640 0.000 0.000 0.251 165 D C 0.242 176.523 176.300 -0.032 0.000 1.201 165 D CA -0.361 53.739 54.000 0.166 0.000 0.996 165 D CB 0.630 41.484 40.800 0.090 0.000 1.101 165 D HN 0.636 nan 8.370 nan 0.000 0.504 166 Q N 1.000 120.657 119.800 -0.239 0.000 2.274 166 Q HA -0.031 4.310 4.340 0.000 0.000 0.280 166 Q C -0.695 175.113 176.000 -0.320 0.000 1.047 166 Q CA -0.182 55.218 55.803 -0.671 0.000 0.907 166 Q CB 0.539 28.966 28.738 -0.519 0.000 1.171 166 Q HN 0.220 nan 8.270 nan 0.000 0.381 167 D N 1.622 121.833 120.400 -0.315 0.000 2.417 167 D HA -0.031 4.610 4.640 0.000 0.000 0.250 167 D C 0.678 176.900 176.300 -0.132 0.000 1.166 167 D CA 0.275 54.176 54.000 -0.164 0.000 0.881 167 D CB 1.009 41.729 40.800 -0.132 0.000 1.164 167 D HN 0.562 nan 8.370 nan 0.000 0.467 168 S N 3.180 118.830 115.700 -0.085 0.000 2.522 168 S HA -0.128 4.342 4.470 0.000 0.000 0.227 168 S C 1.595 176.163 174.600 -0.053 0.000 0.986 168 S CA 0.553 58.716 58.200 -0.063 0.000 0.929 168 S CB -0.111 63.066 63.200 -0.039 0.000 0.769 168 S HN 0.633 nan 8.310 nan 0.000 0.529 169 K N 2.328 122.697 120.400 -0.052 0.000 2.067 169 K HA -0.025 4.295 4.320 0.000 0.000 0.203 169 K C -0.668 175.904 176.600 -0.048 0.000 1.048 169 K CA 1.224 57.486 56.287 -0.042 0.000 0.954 169 K CB -0.134 32.346 32.500 -0.033 0.000 0.737 169 K HN 0.579 nan 8.250 nan 0.000 0.444 170 D N -0.181 120.184 120.400 -0.058 0.000 2.757 170 D HA 0.159 4.800 4.640 0.000 0.000 0.249 170 D C -1.257 174.992 176.300 -0.086 0.000 1.168 170 D CA -0.720 53.245 54.000 -0.059 0.000 0.870 170 D CB 2.141 42.920 40.800 -0.035 0.000 1.411 170 D HN -0.074 nan 8.370 nan 0.000 0.525 171 S N 1.625 117.260 115.700 -0.109 0.000 4.069 171 S HA 0.201 4.671 4.470 0.000 0.000 0.192 171 S C 0.075 174.600 174.600 -0.125 0.000 1.441 171 S CA -0.455 57.657 58.200 -0.147 0.000 0.994 171 S CB -0.326 62.782 63.200 -0.154 0.000 1.456 171 S HN 0.580 nan 8.310 nan 0.000 0.458 172 T N 0.123 114.581 114.554 -0.161 0.000 2.936 172 T HA 0.659 5.010 4.350 0.000 0.000 0.282 172 T C -0.406 174.075 174.700 -0.364 0.000 1.003 172 T CA -0.300 61.738 62.100 -0.103 0.000 1.005 172 T CB 0.684 69.528 68.868 -0.039 0.000 1.097 172 T HN 0.326 nan 8.240 nan 0.000 0.532 173 Y N 0.347 120.446 120.300 -0.335 0.000 3.305 173 Y HA 0.723 5.274 4.550 0.000 0.000 0.323 173 Y C 0.603 176.286 175.900 -0.362 0.000 1.478 173 Y CA -0.388 57.464 58.100 -0.414 0.000 0.782 173 Y CB 0.635 38.698 38.460 -0.661 0.000 1.178 173 Y HN 0.662 nan 8.280 nan 0.000 0.810 174 S N 0.022 115.659 115.700 -0.105 0.000 2.798 174 S HA 0.323 4.794 4.470 0.000 0.000 0.277 174 S C -1.655 173.129 174.600 0.308 0.000 0.840 174 S CA -0.783 57.538 58.200 0.203 0.000 0.967 174 S CB 0.371 63.646 63.200 0.125 0.000 1.219 174 S HN 0.488 nan 8.310 nan 0.000 0.481 175 M N 2.396 122.164 119.600 0.279 0.000 2.520 175 M HA 0.636 5.116 4.480 0.000 0.000 0.280 175 M C -1.618 174.699 176.300 0.028 0.000 1.232 175 M CA -0.336 54.965 55.300 0.002 0.000 0.892 175 M CB 2.113 34.621 32.600 -0.153 0.000 1.728 175 M HN 0.820 nan 8.290 nan 0.000 0.475 176 S N 1.617 117.291 115.700 -0.044 0.000 2.502 176 S HA 0.724 5.194 4.470 0.000 0.000 0.304 176 S C -0.986 173.582 174.600 -0.052 0.000 1.097 176 S CA -0.660 57.597 58.200 0.095 0.000 1.045 176 S CB 1.903 65.252 63.200 0.249 0.000 1.019 176 S HN 0.660 nan 8.310 nan 0.000 0.481 177 S N 1.596 117.309 115.700 0.022 0.000 2.482 177 S HA 0.733 5.203 4.470 0.000 0.000 0.303 177 S C -0.919 173.849 174.600 0.280 0.000 1.091 177 S CA -0.386 57.890 58.200 0.126 0.000 1.057 177 S CB 1.226 64.519 63.200 0.154 0.000 1.031 177 S HN 0.806 nan 8.310 nan 0.000 0.485 178 T N 5.031 119.700 114.554 0.191 0.000 2.847 178 T HA 0.388 4.738 4.350 0.000 0.000 0.291 178 T C -1.150 173.454 174.700 -0.160 0.000 0.998 178 T CA -0.410 61.709 62.100 0.032 0.000 0.967 178 T CB 0.974 69.824 68.868 -0.031 0.000 0.954 178 T HN 0.508 nan 8.240 nan 0.000 0.441 179 L N 4.527 125.428 121.223 -0.536 0.000 2.265 179 L HA 0.574 4.915 4.340 0.000 0.000 0.288 179 L C -0.169 176.462 176.870 -0.399 0.000 1.058 179 L CA 0.163 54.585 54.840 -0.698 0.000 0.809 179 L CB 0.549 41.799 42.059 -1.348 0.000 1.179 179 L HN 0.544 nan 8.230 nan 0.000 0.429 180 T N 6.747 121.150 114.554 -0.252 0.000 2.794 180 T HA 0.692 5.043 4.350 0.000 0.000 0.280 180 T C 0.049 174.675 174.700 -0.124 0.000 0.987 180 T CA -0.288 61.708 62.100 -0.174 0.000 0.993 180 T CB 0.951 69.747 68.868 -0.121 0.000 0.939 180 T HN 0.517 nan 8.240 nan 0.000 0.449 181 L N 1.625 122.789 121.223 -0.098 0.000 2.170 181 L HA 0.778 5.118 4.340 0.000 0.000 0.247 181 L C 0.456 177.317 176.870 -0.015 0.000 1.078 181 L CA -1.314 53.511 54.840 -0.025 0.000 0.936 181 L CB 1.831 43.920 42.059 0.050 0.000 1.528 181 L HN 0.642 nan 8.230 nan 0.000 0.455 182 T N -4.056 110.517 114.554 0.032 0.000 2.932 182 T HA 0.304 4.654 4.350 0.000 0.000 0.289 182 T C 0.440 175.184 174.700 0.073 0.000 1.039 182 T CA -0.807 61.310 62.100 0.027 0.000 1.024 182 T CB 2.157 71.041 68.868 0.026 0.000 1.090 182 T HN 0.592 nan 8.240 nan 0.000 0.496 183 K N 0.291 120.726 120.400 0.059 0.000 2.152 183 K HA -0.168 4.152 4.320 0.000 0.000 0.206 183 K C 1.225 177.900 176.600 0.125 0.000 1.048 183 K CA 1.843 58.194 56.287 0.108 0.000 0.933 183 K CB -0.266 32.272 32.500 0.064 0.000 0.721 183 K HN 0.635 nan 8.250 nan 0.000 0.447 184 D N 0.441 120.888 120.400 0.079 0.000 2.123 184 D HA -0.215 4.425 4.640 0.000 0.000 0.196 184 D C 1.771 178.114 176.300 0.073 0.000 0.992 184 D CA 1.243 55.279 54.000 0.059 0.000 0.833 184 D CB -0.093 40.731 40.800 0.039 0.000 0.954 184 D HN 0.466 nan 8.370 nan 0.000 0.455 185 E N -0.592 119.674 120.200 0.110 0.000 2.072 185 E HA -0.179 4.171 4.350 0.000 0.000 0.190 185 E C 2.059 178.810 176.600 0.252 0.000 0.982 185 E CA 0.334 56.829 56.400 0.159 0.000 0.803 185 E CB -0.074 29.713 29.700 0.145 0.000 0.755 185 E HN 0.248 nan 8.360 nan 0.000 0.453 186 Y N 1.612 121.985 120.300 0.122 0.000 2.263 186 Y HA -0.048 4.503 4.550 0.000 0.000 0.292 186 Y C 1.595 177.595 175.900 0.167 0.000 1.130 186 Y CA 1.520 59.705 58.100 0.141 0.000 1.179 186 Y CB 0.220 38.673 38.460 -0.012 0.000 0.998 186 Y HN 0.035 nan 8.280 nan 0.000 0.532 187 E N -0.053 120.171 120.200 0.041 0.000 2.482 187 E HA -0.112 4.238 4.350 0.000 0.000 0.196 187 E C 1.573 178.121 176.600 -0.086 0.000 1.047 187 E CA 0.162 56.533 56.400 -0.048 0.000 0.869 187 E CB -0.050 29.665 29.700 0.025 0.000 0.836 187 E HN 0.375 nan 8.360 nan 0.000 0.520 188 R N 0.802 121.245 120.500 -0.094 0.000 2.335 188 R HA 0.022 4.362 4.340 0.000 0.000 0.223 188 R C -0.195 175.777 176.300 -0.547 0.000 0.940 188 R CA 0.317 56.260 56.100 -0.261 0.000 1.086 188 R CB 0.146 30.311 30.300 -0.224 0.000 1.073 188 R HN 0.117 nan 8.270 nan 0.000 0.504 189 H N -2.346 116.677 119.070 -0.078 0.000 3.037 189 H HA 0.087 4.643 4.556 0.000 0.000 0.355 189 H C -0.398 174.837 175.328 -0.156 0.000 1.263 189 H CA -0.791 55.176 56.048 -0.135 0.000 1.129 189 H CB 1.531 31.153 29.762 -0.233 0.000 1.861 189 H HN -0.043 nan 8.280 nan 0.000 0.546 190 N N 0.291 118.938 118.700 -0.088 0.000 2.511 190 N HA 0.002 4.743 4.740 0.000 0.000 0.190 190 N C -0.114 175.254 175.510 -0.238 0.000 1.037 190 N CA 0.309 53.306 53.050 -0.089 0.000 0.895 190 N CB 0.732 39.183 38.487 -0.060 0.000 1.149 190 N HN 0.274 nan 8.380 nan 0.000 0.437 191 S N 0.393 115.847 115.700 -0.409 0.000 2.499 191 S HA 0.379 4.849 4.470 0.000 0.000 0.279 191 S C -1.344 172.742 174.600 -0.857 0.000 1.219 191 S CA -0.300 57.619 58.200 -0.469 0.000 1.062 191 S CB 0.414 63.456 63.200 -0.265 0.000 0.978 191 S HN 0.172 nan 8.310 nan 0.000 0.489 192 Y N 1.451 121.443 120.300 -0.513 0.000 2.331 192 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 192 Y C 0.464 176.297 175.900 -0.111 0.000 0.960 192 Y CA -0.703 57.200 58.100 -0.329 0.000 1.130 192 Y CB 1.784 39.909 38.460 -0.558 0.000 1.164 192 Y HN 0.430 nan 8.280 nan 0.000 0.458 193 T N 2.786 117.440 114.554 0.166 0.000 2.861 193 T HA 0.522 4.872 4.350 0.000 0.000 0.287 193 T C -0.755 173.921 174.700 -0.040 0.000 1.003 193 T CA -0.747 61.392 62.100 0.066 0.000 0.977 193 T CB 0.515 69.372 68.868 -0.018 0.000 0.996 193 T HN 0.754 nan 8.240 nan 0.000 0.448 194 c N 2.203 120.613 118.600 -0.317 0.000 2.456 194 c HA 0.895 5.465 4.570 0.000 0.000 0.325 194 c C -0.354 173.516 174.090 -0.367 0.000 1.217 194 c CA -1.028 54.895 56.329 -0.676 0.000 1.687 194 c CB 0.458 42.235 42.510 -1.222 0.000 2.270 194 c HN 1.029 nan 8.230 nan 0.000 0.499 195 E N 2.078 122.092 120.200 -0.309 0.000 2.325 195 E HA 0.574 4.924 4.350 0.000 0.000 0.248 195 E C -0.646 175.850 176.600 -0.174 0.000 0.912 195 E CA -0.571 55.713 56.400 -0.194 0.000 0.782 195 E CB 1.361 30.984 29.700 -0.127 0.000 1.264 195 E HN 0.962 nan 8.360 nan 0.000 0.417 196 A N 3.514 126.228 122.820 -0.177 0.000 2.376 196 A HA 0.307 4.628 4.320 0.000 0.000 0.298 196 A C 0.044 177.563 177.584 -0.110 0.000 1.271 196 A CA -0.343 51.593 52.037 -0.168 0.000 0.926 196 A CB 0.220 19.087 19.000 -0.221 0.000 1.141 196 A HN 0.574 nan 8.150 nan 0.000 0.539 197 T N 3.876 118.383 114.554 -0.078 0.000 2.743 197 T HA 0.428 4.778 4.350 0.000 0.000 0.293 197 T C -0.338 174.381 174.700 0.031 0.000 0.945 197 T CA 0.290 62.373 62.100 -0.028 0.000 1.030 197 T CB -0.026 68.823 68.868 -0.031 0.000 0.912 197 T HN 0.686 nan 8.240 nan 0.000 0.483 198 H N 3.031 122.044 119.070 -0.095 0.000 3.278 198 H HA 0.156 4.712 4.556 0.000 0.000 0.326 198 H C 0.807 176.108 175.328 -0.044 0.000 1.113 198 H CA -0.455 55.539 56.048 -0.090 0.000 1.553 198 H CB 0.788 30.450 29.762 -0.168 0.000 1.997 198 H HN 0.699 nan 8.280 nan 0.000 0.456 199 K N 1.918 122.118 120.400 -0.332 0.000 2.805 199 K HA -0.371 3.949 4.320 0.000 0.000 0.196 199 K C 1.323 177.857 176.600 -0.111 0.000 0.828 199 K CA 3.684 59.817 56.287 -0.256 0.000 0.918 199 K CB -0.811 31.477 32.500 -0.353 0.000 1.449 199 K HN 0.701 nan 8.250 nan 0.000 0.571 200 T N -1.870 112.656 114.554 -0.046 0.000 2.946 200 T HA -0.058 4.292 4.350 0.000 0.000 0.271 200 T C 1.053 175.799 174.700 0.076 0.000 1.104 200 T CA 1.060 63.219 62.100 0.099 0.000 1.114 200 T CB -0.094 68.918 68.868 0.240 0.000 0.867 200 T HN 0.271 nan 8.240 nan 0.000 0.513 201 S N -0.137 115.597 115.700 0.056 0.000 2.568 201 S HA 0.490 4.961 4.470 0.000 0.000 0.293 201 S C 1.187 175.790 174.600 0.006 0.000 1.089 201 S CA -0.302 57.916 58.200 0.030 0.000 0.945 201 S CB 1.847 65.064 63.200 0.029 0.000 1.077 201 S HN 0.380 nan 8.310 nan 0.000 0.485 202 T N 0.938 115.494 114.554 0.004 0.000 2.942 202 T HA 0.162 4.512 4.350 0.000 0.000 0.265 202 T C 0.506 175.202 174.700 -0.006 0.000 1.062 202 T CA 0.301 62.399 62.100 -0.003 0.000 1.139 202 T CB -0.237 68.631 68.868 -0.000 0.000 0.883 202 T HN 0.482 nan 8.240 nan 0.000 0.468 203 S N 1.767 117.463 115.700 -0.006 0.000 2.513 203 S HA 0.564 5.034 4.470 0.000 0.000 0.299 203 S C -3.039 171.551 174.600 -0.017 0.000 1.087 203 S CA -1.636 56.557 58.200 -0.012 0.000 1.012 203 S CB 1.514 64.707 63.200 -0.012 0.000 1.044 203 S HN 0.004 nan 8.310 nan 0.000 0.485 204 P HA 0.058 nan 4.420 nan 0.000 0.257 204 P C -0.761 176.513 177.300 -0.044 0.000 1.162 204 P CA 0.251 63.328 63.100 -0.038 0.000 0.762 204 P CB -0.132 31.541 31.700 -0.044 0.000 0.753 205 I N 3.940 124.478 120.570 -0.053 0.000 2.517 205 I HA 0.054 4.224 4.170 0.000 0.000 0.285 205 I C 0.665 176.735 176.117 -0.078 0.000 1.106 205 I CA 0.237 61.502 61.300 -0.057 0.000 1.402 205 I CB 0.532 38.493 38.000 -0.065 0.000 1.399 205 I HN 0.099 nan 8.210 nan 0.000 0.535 206 V N 7.539 127.415 119.914 -0.064 0.000 2.417 206 V HA 0.615 4.735 4.120 0.000 0.000 0.291 206 V C -0.641 175.418 176.094 -0.058 0.000 1.024 206 V CA -0.508 61.750 62.300 -0.070 0.000 0.861 206 V CB 1.631 33.422 31.823 -0.052 0.000 0.985 206 V HN 0.728 nan 8.190 nan 0.000 0.436 207 K N 4.583 124.940 120.400 -0.072 0.000 2.545 207 K HA 0.748 5.068 4.320 0.000 0.000 0.252 207 K C -0.783 175.818 176.600 0.000 0.000 0.948 207 K CA 0.022 56.284 56.287 -0.041 0.000 0.827 207 K CB 1.936 34.394 32.500 -0.070 0.000 1.128 207 K HN 1.018 nan 8.250 nan 0.000 0.429 208 S N 2.446 118.181 115.700 0.058 0.000 2.595 208 S HA 0.845 5.316 4.470 0.000 0.000 0.281 208 S C -0.925 173.811 174.600 0.226 0.000 1.117 208 S CA -0.927 57.333 58.200 0.101 0.000 0.873 208 S CB 0.836 64.045 63.200 0.016 0.000 1.108 208 S HN 0.473 nan 8.310 nan 0.000 0.477 209 F N -0.439 119.598 119.950 0.146 0.000 2.599 209 F HA 0.777 5.304 4.527 0.000 0.000 0.311 209 F C -0.469 175.434 175.800 0.173 0.000 1.076 209 F CA -1.047 57.038 58.000 0.142 0.000 0.937 209 F CB 0.556 39.648 39.000 0.153 0.000 1.282 209 F HN 0.622 nan 8.300 nan 0.000 0.460 210 N N 0.537 119.383 118.700 0.243 0.000 2.752 210 N HA 0.827 5.567 4.740 0.000 0.000 0.316 210 N C -1.078 174.600 175.510 0.280 0.000 1.343 210 N CA -0.951 52.188 53.050 0.147 0.000 0.875 210 N CB 0.848 39.393 38.487 0.095 0.000 1.120 210 N HN 0.619 nan 8.380 nan 0.000 0.562 211 R N 0.000 120.609 120.500 0.182 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.209 56.100 0.182 0.000 0.921 211 R CB 0.000 30.410 30.300 0.183 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535