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 1eok_1_A DATA FIRST_RESID 8 DATA SEQUENCE NGVCIAYYIT DGRNPTFKLK DIPDKVDMVI LFGLKYWSLQ DTTKLPGGTG DATA SEQUENCE MMGSFKSYKD LDTQIRSLQS RGIKVLQNID DDVSWQSSKP GGFASAAAYG DATA SEQUENCE DAIKSIVIDK WKLDGISLDI EHSGAKPNPI PTFPGYAATG YNGWYSGSMA DATA SEQUENCE ATPAFLNVIS ELTKYFGTTA PNNKQLQIAS GIDVYAWNKI MENFRNNFNY DATA SEQUENCE IQLQSYGANV SRTQLMMNYA TGTNKIPASK MVFGAYAEGG TNQANDVEVA DATA SEQUENCE KWTPTQGAKG GMMIYTYNSN VSYANAVRDA VK 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.548 175.510 0.064 0.000 1.280 8 N CA 0.000 53.082 53.050 0.054 0.000 0.885 8 N CB 0.000 38.516 38.487 0.048 0.000 1.341 9 G N 0.070 108.913 108.800 0.071 0.000 2.535 9 G HA2 0.421 4.381 3.960 -0.000 0.000 0.282 9 G HA3 0.421 4.381 3.960 -0.000 0.000 0.282 9 G C -0.394 174.538 174.900 0.053 0.000 1.350 9 G CA -0.345 44.802 45.100 0.078 0.000 1.039 9 G HN 0.321 nan 8.290 nan 0.000 0.509 10 V N -1.488 118.427 119.914 0.003 0.000 2.904 10 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 10 V C -0.145 175.931 176.094 -0.030 0.000 1.067 10 V CA -0.688 61.571 62.300 -0.067 0.000 1.044 10 V CB 1.458 33.094 31.823 -0.312 0.000 1.050 10 V HN 0.815 nan 8.190 nan 0.000 0.475 11 C N 7.381 126.680 119.300 -0.003 0.000 2.356 11 C HA 0.605 5.065 4.460 -0.000 0.000 0.324 11 C C -0.438 174.583 174.990 0.052 0.000 1.167 11 C CA -0.894 58.164 59.018 0.067 0.000 1.420 11 C CB -1.077 26.735 27.740 0.120 0.000 2.036 11 C HN 0.757 nan 8.230 nan 0.000 0.435 12 I N 5.814 126.420 120.570 0.060 0.000 2.321 12 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 12 I C 0.614 176.825 176.117 0.157 0.000 0.998 12 I CA 0.045 61.374 61.300 0.048 0.000 1.227 12 I CB 1.496 39.492 38.000 -0.007 0.000 1.368 12 I HN 0.778 nan 8.210 nan 0.000 0.466 13 A N 6.610 129.512 122.820 0.137 0.000 2.288 13 A HA 0.589 4.909 4.320 -0.000 0.000 0.320 13 A C -1.146 176.554 177.584 0.193 0.000 1.217 13 A CA -0.313 51.883 52.037 0.265 0.000 0.840 13 A CB 0.262 19.384 19.000 0.203 0.000 1.179 13 A HN 0.569 nan 8.150 nan 0.000 0.504 14 Y N 0.842 121.249 120.300 0.177 0.000 2.316 14 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 14 Y C -0.303 175.685 175.900 0.147 0.000 1.083 14 Y CA 0.715 58.890 58.100 0.126 0.000 1.206 14 Y CB 1.004 39.446 38.460 -0.030 0.000 1.195 14 Y HN 0.634 nan 8.280 nan 0.000 0.497 15 Y N 5.561 125.987 120.300 0.210 0.000 2.376 15 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 15 Y C -0.816 175.206 175.900 0.204 0.000 0.970 15 Y CA -1.082 57.127 58.100 0.181 0.000 1.248 15 Y CB 0.513 39.072 38.460 0.165 0.000 1.117 15 Y HN 0.619 nan 8.280 nan 0.000 0.476 16 I N 6.293 126.825 120.570 -0.064 0.000 2.371 16 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 16 I C 0.845 176.954 176.117 -0.013 0.000 1.028 16 I CA 0.011 61.368 61.300 0.096 0.000 1.345 16 I CB 1.181 39.209 38.000 0.046 0.000 1.407 16 I HN 0.844 nan 8.210 nan 0.000 0.501 17 T N 1.010 115.666 114.554 0.170 0.000 3.324 17 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 17 T C 0.663 175.377 174.700 0.024 0.000 1.059 17 T CA -0.053 62.147 62.100 0.167 0.000 0.951 17 T CB -0.760 68.297 68.868 0.316 0.000 1.030 17 T HN 0.738 nan 8.240 nan 0.000 0.576 18 D N 0.484 120.874 120.400 -0.016 0.000 2.325 18 D HA 0.221 4.861 4.640 -0.000 0.000 0.234 18 D C 1.627 177.892 176.300 -0.057 0.000 1.122 18 D CA 0.182 54.167 54.000 -0.025 0.000 0.850 18 D CB -0.769 40.028 40.800 -0.005 0.000 0.921 18 D HN 0.491 nan 8.370 nan 0.000 0.513 19 G N 1.141 109.881 108.800 -0.099 0.000 2.179 19 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 19 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 19 G C 0.386 175.233 174.900 -0.088 0.000 0.977 19 G CA 0.126 45.166 45.100 -0.100 0.000 0.641 19 G HN 0.764 nan 8.290 nan 0.000 0.533 20 R N -0.186 120.252 120.500 -0.103 0.000 2.643 20 R HA 0.422 4.762 4.340 -0.000 0.000 0.270 20 R C 0.712 176.957 176.300 -0.092 0.000 1.061 20 R CA 0.234 56.275 56.100 -0.099 0.000 1.107 20 R CB 0.189 30.414 30.300 -0.124 0.000 0.999 20 R HN 0.359 nan 8.270 nan 0.000 0.460 21 N N 1.715 120.376 118.700 -0.064 0.000 2.699 21 N HA -0.113 4.627 4.740 -0.000 0.000 0.256 21 N C -1.603 173.922 175.510 0.026 0.000 0.993 21 N CA 0.707 53.742 53.050 -0.024 0.000 0.759 21 N CB -0.223 38.236 38.487 -0.047 0.000 0.906 21 N HN 0.676 nan 8.380 nan 0.000 0.541 22 P HA -0.221 nan 4.420 nan 0.000 0.217 22 P C 1.313 178.632 177.300 0.031 0.000 1.148 22 P CA 2.115 65.214 63.100 -0.003 0.000 0.828 22 P CB -0.356 31.329 31.700 -0.026 0.000 0.783 23 T N -4.391 110.197 114.554 0.057 0.000 2.962 23 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 23 T C 0.606 175.376 174.700 0.117 0.000 1.088 23 T CA 0.068 62.208 62.100 0.067 0.000 1.127 23 T CB -1.096 67.812 68.868 0.067 0.000 0.883 23 T HN -0.048 nan 8.240 nan 0.000 0.493 24 F N 3.540 123.508 119.950 0.029 0.000 2.462 24 F HA 0.440 4.967 4.527 -0.000 0.000 0.354 24 F C 0.372 176.260 175.800 0.148 0.000 1.192 24 F CA -1.639 56.407 58.000 0.077 0.000 1.173 24 F CB -0.007 39.038 39.000 0.075 0.000 1.402 24 F HN -0.064 nan 8.300 nan 0.000 0.595 25 K N 4.443 124.693 120.400 -0.250 0.000 2.138 25 K HA 0.121 4.441 4.320 -0.000 0.000 0.251 25 K C 0.974 177.350 176.600 -0.373 0.000 1.015 25 K CA -0.644 55.529 56.287 -0.190 0.000 0.917 25 K CB 1.043 33.452 32.500 -0.152 0.000 1.021 25 K HN 0.593 nan 8.250 nan 0.000 0.485 26 L N 2.785 123.730 121.223 -0.463 0.000 2.042 26 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 26 L C 2.044 178.668 176.870 -0.411 0.000 1.076 26 L CA 1.897 56.269 54.840 -0.780 0.000 0.749 26 L CB -0.518 41.210 42.059 -0.551 0.000 0.893 26 L HN 0.668 nan 8.230 nan 0.000 0.432 27 K N -1.855 118.387 120.400 -0.262 0.000 2.442 27 K HA -0.120 4.200 4.320 -0.000 0.000 0.198 27 K C 0.821 177.284 176.600 -0.229 0.000 1.042 27 K CA 1.350 57.522 56.287 -0.191 0.000 0.958 27 K CB -0.423 32.008 32.500 -0.114 0.000 0.766 27 K HN 0.324 nan 8.250 nan 0.000 0.474 28 D N 1.056 121.221 120.400 -0.391 0.000 2.340 28 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 28 D C 0.352 176.444 176.300 -0.346 0.000 1.039 28 D CA 0.080 53.820 54.000 -0.432 0.000 0.866 28 D CB 0.136 40.517 40.800 -0.699 0.000 0.913 28 D HN 0.162 nan 8.370 nan 0.000 0.523 29 I N 3.921 124.319 120.570 -0.287 0.000 2.821 29 I HA -0.051 4.119 4.170 -0.000 0.000 0.294 29 I C -1.553 174.525 176.117 -0.065 0.000 1.210 29 I CA -0.865 60.372 61.300 -0.104 0.000 1.430 29 I CB -0.116 37.795 38.000 -0.148 0.000 1.356 29 I HN -0.104 nan 8.210 nan 0.000 0.563 30 P HA 0.179 nan 4.420 nan 0.000 0.289 30 P C -0.455 176.844 177.300 -0.003 0.000 1.299 30 P CA -0.535 62.584 63.100 0.031 0.000 0.766 30 P CB 0.799 32.572 31.700 0.122 0.000 1.226 31 D N -0.378 120.038 120.400 0.027 0.000 2.371 31 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 31 D C 0.695 177.017 176.300 0.037 0.000 1.218 31 D CA 0.205 54.219 54.000 0.024 0.000 0.945 31 D CB 0.040 40.859 40.800 0.031 0.000 1.137 31 D HN 0.376 nan 8.370 nan 0.000 0.464 32 K N -1.761 118.661 120.400 0.036 0.000 3.446 32 K HA -0.138 4.182 4.320 -0.000 0.000 0.312 32 K C -0.899 175.733 176.600 0.053 0.000 1.329 32 K CA 0.227 56.544 56.287 0.050 0.000 0.935 32 K CB -1.318 31.223 32.500 0.068 0.000 1.281 32 K HN 0.139 nan 8.250 nan 0.000 0.457 33 V N 1.833 121.759 119.914 0.020 0.000 2.313 33 V HA 0.083 4.203 4.120 -0.000 0.000 0.278 33 V C 1.157 177.249 176.094 -0.003 0.000 1.017 33 V CA -0.410 61.892 62.300 0.002 0.000 0.823 33 V CB 1.536 33.299 31.823 -0.101 0.000 1.010 33 V HN 0.142 nan 8.190 nan 0.000 0.443 34 D N 4.228 124.634 120.400 0.009 0.000 2.117 34 D HA -0.005 4.635 4.640 -0.000 0.000 0.198 34 D C 0.460 176.762 176.300 0.004 0.000 0.982 34 D CA 1.541 55.545 54.000 0.007 0.000 0.828 34 D CB 0.370 41.169 40.800 -0.000 0.000 0.967 34 D HN 0.450 nan 8.370 nan 0.000 0.464 35 M N -0.275 119.322 119.600 -0.006 0.000 2.569 35 M HA 0.396 4.876 4.480 -0.000 0.000 0.279 35 M C -1.326 174.966 176.300 -0.013 0.000 1.253 35 M CA -0.777 54.520 55.300 -0.005 0.000 0.867 35 M CB 3.599 36.199 32.600 0.001 0.000 1.727 35 M HN -0.420 nan 8.290 nan 0.000 0.467 36 V N 2.049 121.954 119.914 -0.015 0.000 2.638 36 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 36 V C -1.099 174.980 176.094 -0.024 0.000 1.052 36 V CA -0.674 61.622 62.300 -0.006 0.000 0.885 36 V CB 2.426 34.250 31.823 0.001 0.000 0.999 36 V HN 0.814 nan 8.190 nan 0.000 0.424 37 I N 5.356 125.882 120.570 -0.073 0.000 2.362 37 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 37 I C -0.606 175.557 176.117 0.076 0.000 0.994 37 I CA -0.649 60.594 61.300 -0.095 0.000 1.158 37 I CB 1.076 38.843 38.000 -0.388 0.000 1.315 37 I HN 0.552 nan 8.210 nan 0.000 0.451 38 L N 7.986 129.273 121.223 0.107 0.000 2.418 38 L HA 0.231 4.570 4.340 -0.000 0.000 0.274 38 L C -0.699 176.333 176.870 0.271 0.000 1.135 38 L CA 0.251 55.200 54.840 0.182 0.000 0.870 38 L CB 0.180 42.266 42.059 0.044 0.000 1.154 38 L HN 0.538 nan 8.230 nan 0.000 0.462 39 F N 2.054 122.122 119.950 0.198 0.000 2.551 39 F HA 0.719 5.246 4.527 0.000 0.000 0.316 39 F C 0.755 176.653 175.800 0.162 0.000 1.089 39 F CA 0.597 58.738 58.000 0.235 0.000 0.915 39 F CB 1.930 41.196 39.000 0.443 0.000 1.186 39 F HN 0.587 nan 8.300 nan 0.000 0.456 40 G N 3.875 112.374 108.800 -0.501 0.000 3.400 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 40 G C -0.354 174.400 174.900 -0.243 0.000 1.411 40 G CA -0.223 44.707 45.100 -0.284 0.000 0.917 40 G HN 0.913 nan 8.290 nan 0.000 0.570 41 L N 2.643 123.783 121.223 -0.139 0.000 2.559 41 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 41 L C 0.310 176.969 176.870 -0.352 0.000 1.232 41 L CA 0.134 54.862 54.840 -0.187 0.000 0.885 41 L CB 0.297 42.286 42.059 -0.117 0.000 1.131 41 L HN 0.369 nan 8.230 nan 0.000 0.498 42 K N 4.759 124.828 120.400 -0.552 0.000 2.123 42 K HA 0.125 4.445 4.320 -0.000 0.000 0.259 42 K C 0.590 176.679 176.600 -0.852 0.000 0.960 42 K CA -0.351 55.337 56.287 -0.998 0.000 0.872 42 K CB 0.974 32.270 32.500 -2.007 0.000 1.079 42 K HN 0.693 nan 8.250 nan 0.000 0.440 43 Y N -0.065 119.862 120.300 -0.621 0.000 2.256 43 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 43 Y C 1.659 177.492 175.900 -0.111 0.000 1.155 43 Y CA 0.996 58.926 58.100 -0.283 0.000 1.203 43 Y CB -0.829 37.571 38.460 -0.101 0.000 0.980 43 Y HN 0.712 nan 8.280 nan 0.000 0.530 44 W N 0.104 121.148 121.300 -0.426 0.000 2.525 44 W HA 0.146 4.806 4.660 -0.000 0.000 0.259 44 W C 1.806 178.303 176.519 -0.036 0.000 1.253 44 W CA 0.683 57.926 57.345 -0.170 0.000 1.262 44 W CB -1.052 28.242 29.460 -0.275 0.000 1.122 44 W HN -0.050 nan 8.180 nan 0.000 0.607 45 S N 1.341 116.973 115.700 -0.113 0.000 2.414 45 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 45 S C 1.866 176.514 174.600 0.080 0.000 1.022 45 S CA 1.033 59.256 58.200 0.039 0.000 0.958 45 S CB -0.387 62.798 63.200 -0.025 0.000 0.797 45 S HN 0.295 nan 8.310 nan 0.000 0.493 46 L N 1.305 122.506 121.223 -0.037 0.000 2.109 46 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 46 L C 2.763 179.830 176.870 0.327 0.000 1.086 46 L CA 1.112 55.919 54.840 -0.055 0.000 0.760 46 L CB -0.483 41.289 42.059 -0.478 0.000 0.910 46 L HN 0.378 nan 8.230 nan 0.000 0.437 47 Q N -0.015 119.931 119.800 0.242 0.000 2.050 47 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 47 Q C 0.229 176.344 176.000 0.192 0.000 0.980 47 Q CA 1.463 57.423 55.803 0.261 0.000 0.840 47 Q CB 0.357 29.281 28.738 0.309 0.000 0.898 47 Q HN 0.220 nan 8.270 nan 0.000 0.424 48 D N -0.584 119.907 120.400 0.153 0.000 2.389 48 D HA 0.067 4.707 4.640 -0.000 0.000 0.256 48 D C 0.068 176.365 176.300 -0.004 0.000 1.239 48 D CA -0.082 53.962 54.000 0.074 0.000 0.925 48 D CB 1.359 42.210 40.800 0.084 0.000 1.145 48 D HN 0.232 nan 8.370 nan 0.000 0.542 49 T N -0.570 113.893 114.554 -0.151 0.000 3.163 49 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 49 T C 1.549 175.996 174.700 -0.422 0.000 1.156 49 T CA 1.270 63.018 62.100 -0.587 0.000 1.072 49 T CB -0.297 67.985 68.868 -0.976 0.000 0.937 49 T HN 0.347 nan 8.240 nan 0.000 0.528 50 T N -1.170 113.296 114.554 -0.147 0.000 3.081 50 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 50 T C 1.783 176.500 174.700 0.028 0.000 1.113 50 T CA -0.147 61.925 62.100 -0.046 0.000 1.082 50 T CB -0.096 68.758 68.868 -0.024 0.000 0.939 50 T HN 0.156 nan 8.240 nan 0.000 0.506 51 K N 0.555 120.988 120.400 0.055 0.000 2.137 51 K HA 0.259 4.579 4.320 -0.000 0.000 0.202 51 K C 0.612 177.289 176.600 0.128 0.000 1.052 51 K CA 0.270 56.611 56.287 0.090 0.000 0.961 51 K CB -0.355 32.208 32.500 0.105 0.000 0.741 51 K HN 0.390 nan 8.250 nan 0.000 0.452 52 L N 2.920 124.257 121.223 0.190 0.000 2.295 52 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 52 L C -2.768 174.273 176.870 0.285 0.000 1.018 52 L CA -2.337 52.633 54.840 0.216 0.000 0.841 52 L CB 1.306 43.499 42.059 0.224 0.000 1.218 52 L HN -0.173 nan 8.230 nan 0.000 0.424 53 P HA 0.182 nan 4.420 nan 0.000 0.266 53 P C 0.056 177.452 177.300 0.160 0.000 1.195 53 P CA -0.060 63.160 63.100 0.199 0.000 0.768 53 P CB 0.509 32.282 31.700 0.122 0.000 0.838 54 G N 1.563 110.459 108.800 0.159 0.000 2.554 54 G HA2 0.332 4.292 3.960 -0.000 0.000 0.238 54 G HA3 0.332 4.292 3.960 -0.000 0.000 0.238 54 G C 0.985 175.906 174.900 0.034 0.000 1.259 54 G CA 0.123 45.224 45.100 0.002 0.000 0.843 54 G HN 0.885 nan 8.290 nan 0.000 0.582 55 G N -0.271 108.539 108.800 0.016 0.000 2.148 55 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.254 55 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.254 55 G C 0.533 175.441 174.900 0.013 0.000 0.981 55 G CA 1.404 46.512 45.100 0.015 0.000 0.670 55 G HN 2.087 nan 8.290 nan 0.000 0.528 56 T N -3.436 111.132 114.554 0.022 0.000 2.896 56 T HA 0.842 5.192 4.350 -0.000 0.000 0.297 56 T C 1.411 176.128 174.700 0.029 0.000 1.108 56 T CA 0.740 62.856 62.100 0.027 0.000 1.004 56 T CB 1.998 70.891 68.868 0.043 0.000 1.159 56 T HN 2.104 nan 8.240 nan 0.000 0.499 57 G N 2.430 111.246 108.800 0.027 0.000 2.672 57 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.324 57 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.324 57 G C 0.906 175.817 174.900 0.019 0.000 1.286 57 G CA 0.582 45.699 45.100 0.029 0.000 1.004 57 G HN 0.823 nan 8.290 nan 0.000 0.548 58 M N 0.314 119.925 119.600 0.019 0.000 2.691 58 M HA 0.285 4.765 4.480 -0.000 0.000 0.227 58 M C 1.856 178.172 176.300 0.027 0.000 1.120 58 M CA 0.726 56.031 55.300 0.007 0.000 1.034 58 M CB -0.312 32.267 32.600 -0.035 0.000 1.675 58 M HN 0.402 nan 8.290 nan 0.000 0.514 59 M N -1.491 118.124 119.600 0.026 0.000 2.412 59 M HA 0.255 4.735 4.480 -0.000 0.000 0.315 59 M C 1.594 177.911 176.300 0.029 0.000 1.092 59 M CA 0.080 55.405 55.300 0.042 0.000 0.974 59 M CB -0.464 32.086 32.600 -0.083 0.000 1.437 59 M HN 0.223 nan 8.290 nan 0.000 0.524 60 G N -0.070 108.724 108.800 -0.009 0.000 2.479 60 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 60 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 60 G C 1.429 176.251 174.900 -0.130 0.000 1.115 60 G CA 0.834 45.907 45.100 -0.046 0.000 0.757 60 G HN 0.448 nan 8.290 nan 0.000 0.560 61 S N -0.325 115.217 115.700 -0.264 0.000 2.562 61 S HA 0.316 4.786 4.470 -0.000 0.000 0.221 61 S C -0.058 173.960 174.600 -0.970 0.000 0.975 61 S CA 0.077 57.930 58.200 -0.579 0.000 0.918 61 S CB -0.066 62.743 63.200 -0.651 0.000 0.772 61 S HN 0.280 nan 8.310 nan 0.000 0.531 62 F N 0.289 120.224 119.950 -0.025 0.000 2.577 62 F HA 0.452 4.979 4.527 -0.000 0.000 0.318 62 F C 0.943 176.711 175.800 -0.053 0.000 1.065 62 F CA -1.133 56.834 58.000 -0.054 0.000 0.929 62 F CB 1.436 40.371 39.000 -0.109 0.000 1.237 62 F HN -0.362 nan 8.300 nan 0.000 0.468 63 K N 0.298 120.783 120.400 0.141 0.000 2.296 63 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 63 K C 0.060 176.711 176.600 0.084 0.000 1.048 63 K CA 0.857 57.193 56.287 0.081 0.000 0.966 63 K CB 0.146 32.687 32.500 0.068 0.000 0.754 63 K HN 0.705 nan 8.250 nan 0.000 0.466 64 S N -2.308 113.450 115.700 0.097 0.000 2.656 64 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 64 S C -0.046 174.574 174.600 0.034 0.000 1.132 64 S CA -0.907 57.346 58.200 0.089 0.000 0.819 64 S CB -0.057 63.216 63.200 0.123 0.000 1.119 64 S HN 0.029 nan 8.310 nan 0.000 0.476 65 Y N 1.018 121.381 120.300 0.105 0.000 2.373 65 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 65 Y C 2.557 178.519 175.900 0.103 0.000 1.129 65 Y CA 1.502 59.679 58.100 0.128 0.000 1.226 65 Y CB -0.068 38.507 38.460 0.191 0.000 1.000 65 Y HN 0.797 nan 8.280 nan 0.000 0.549 66 K N 0.441 120.957 120.400 0.193 0.000 2.097 66 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 66 K C 1.757 178.394 176.600 0.061 0.000 1.050 66 K CA 1.856 58.201 56.287 0.097 0.000 0.938 66 K CB -0.205 32.337 32.500 0.068 0.000 0.718 66 K HN 0.186 nan 8.250 nan 0.000 0.442 67 D N 0.711 121.150 120.400 0.066 0.000 2.097 67 D HA -0.196 4.443 4.640 -0.000 0.000 0.195 67 D C 1.950 178.244 176.300 -0.009 0.000 0.989 67 D CA 1.044 55.086 54.000 0.069 0.000 0.827 67 D CB -0.109 40.775 40.800 0.141 0.000 0.966 67 D HN 0.224 nan 8.370 nan 0.000 0.456 68 L N 0.722 121.825 121.223 -0.200 0.000 1.989 68 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 68 L C 1.856 178.595 176.870 -0.218 0.000 1.071 68 L CA 2.247 56.677 54.840 -0.684 0.000 0.749 68 L CB -1.159 40.356 42.059 -0.907 0.000 0.890 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 D N -1.184 119.256 120.400 0.067 0.000 2.104 69 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 69 D C 1.945 178.263 176.300 0.030 0.000 0.994 69 D CA 1.939 56.031 54.000 0.153 0.000 0.830 69 D CB -0.192 40.644 40.800 0.060 0.000 0.959 69 D HN 0.464 nan 8.370 nan 0.000 0.452 70 T N 0.154 114.710 114.554 0.003 0.000 2.708 70 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 70 T C 1.968 176.658 174.700 -0.016 0.000 1.037 70 T CA 1.270 63.367 62.100 -0.006 0.000 1.146 70 T CB -0.249 68.621 68.868 0.002 0.000 0.865 70 T HN 0.317 nan 8.240 nan 0.000 0.435 71 Q N 0.122 119.906 119.800 -0.028 0.000 2.124 71 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 71 Q C 2.396 178.359 176.000 -0.062 0.000 0.977 71 Q CA 1.053 56.832 55.803 -0.040 0.000 0.850 71 Q CB -0.372 28.363 28.738 -0.005 0.000 0.901 71 Q HN 0.531 nan 8.270 nan 0.000 0.429 72 I N 0.580 121.112 120.570 -0.064 0.000 2.226 72 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 72 I C 2.145 178.253 176.117 -0.016 0.000 1.100 72 I CA 0.933 62.208 61.300 -0.041 0.000 1.374 72 I CB -0.153 37.854 38.000 0.011 0.000 1.057 72 I HN 0.123 nan 8.210 nan 0.000 0.413 73 R N 0.090 120.587 120.500 -0.006 0.000 2.115 73 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 73 R C 2.391 178.682 176.300 -0.016 0.000 1.111 73 R CA 1.166 57.263 56.100 -0.006 0.000 0.976 73 R CB -1.408 28.887 30.300 -0.007 0.000 0.870 73 R HN 0.286 nan 8.270 nan 0.000 0.445 74 S N 0.610 116.295 115.700 -0.026 0.000 2.368 74 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 74 S C 1.778 176.357 174.600 -0.035 0.000 1.030 74 S CA 0.796 58.978 58.200 -0.031 0.000 0.999 74 S CB -0.037 63.139 63.200 -0.041 0.000 0.844 74 S HN 0.076 nan 8.310 nan 0.000 0.459 75 L N 1.746 122.942 121.223 -0.044 0.000 2.027 75 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 75 L C 2.664 179.519 176.870 -0.024 0.000 1.074 75 L CA 1.763 56.576 54.840 -0.045 0.000 0.745 75 L CB -1.239 40.783 42.059 -0.061 0.000 0.898 75 L HN 0.401 nan 8.230 nan 0.000 0.433 76 Q N -1.011 118.781 119.800 -0.014 0.000 2.124 76 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 76 Q C 2.115 178.115 176.000 -0.000 0.000 0.977 76 Q CA 1.808 57.611 55.803 -0.000 0.000 0.850 76 Q CB -0.254 28.490 28.738 0.009 0.000 0.901 76 Q HN 0.644 nan 8.270 nan 0.000 0.429 77 S N 0.077 115.774 115.700 -0.005 0.000 2.555 77 S HA -0.018 4.451 4.470 -0.000 0.000 0.230 77 S C 1.501 176.099 174.600 -0.004 0.000 0.978 77 S CA 0.388 58.585 58.200 -0.004 0.000 0.934 77 S CB 0.031 63.227 63.200 -0.007 0.000 0.766 77 S HN 0.234 nan 8.310 nan 0.000 0.533 78 R N 0.470 120.966 120.500 -0.007 0.000 2.334 78 R HA 0.290 4.630 4.340 -0.000 0.000 0.216 78 R C 1.367 177.667 176.300 0.001 0.000 0.905 78 R CA 0.422 56.518 56.100 -0.005 0.000 1.064 78 R CB 0.025 30.318 30.300 -0.013 0.000 1.046 78 R HN 0.563 nan 8.270 nan 0.000 0.508 79 G N 1.250 110.053 108.800 0.004 0.000 2.141 79 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 79 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 79 G C 0.131 175.039 174.900 0.013 0.000 0.982 79 G CA -0.277 44.830 45.100 0.011 0.000 0.662 79 G HN 0.226 nan 8.290 nan 0.000 0.527 80 I N 1.026 121.599 120.570 0.004 0.000 2.371 80 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 80 I C 0.672 176.795 176.117 0.010 0.000 1.028 80 I CA -0.480 60.821 61.300 0.001 0.000 1.345 80 I CB 1.051 39.039 38.000 -0.019 0.000 1.407 80 I HN -0.031 nan 8.210 nan 0.000 0.501 81 K N 5.298 125.712 120.400 0.022 0.000 2.276 81 K HA 0.427 4.747 4.320 -0.000 0.000 0.283 81 K C -0.911 175.705 176.600 0.026 0.000 1.044 81 K CA -0.424 55.885 56.287 0.037 0.000 0.944 81 K CB 1.308 33.844 32.500 0.060 0.000 1.012 81 K HN 0.311 nan 8.250 nan 0.000 0.472 82 V N 5.541 125.474 119.914 0.030 0.000 2.357 82 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 82 V C -0.219 175.896 176.094 0.035 0.000 1.018 82 V CA -0.831 61.480 62.300 0.018 0.000 0.841 82 V CB 0.693 32.519 31.823 0.005 0.000 0.991 82 V HN 0.577 nan 8.190 nan 0.000 0.437 83 L N 3.399 124.635 121.223 0.022 0.000 2.322 83 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 83 L C -0.457 176.417 176.870 0.006 0.000 1.012 83 L CA -0.923 53.933 54.840 0.028 0.000 0.815 83 L CB 1.817 43.893 42.059 0.028 0.000 1.295 83 L HN 0.513 nan 8.230 nan 0.000 0.438 84 Q N 1.862 121.658 119.800 -0.006 0.000 2.293 84 Q HA 0.254 4.594 4.340 -0.000 0.000 0.261 84 Q C -0.726 175.285 176.000 0.018 0.000 0.960 84 Q CA -0.305 55.486 55.803 -0.019 0.000 0.882 84 Q CB 1.474 30.177 28.738 -0.058 0.000 1.275 84 Q HN 0.544 nan 8.270 nan 0.000 0.445 85 N N 3.381 122.128 118.700 0.078 0.000 2.520 85 N HA 0.363 5.102 4.740 -0.000 0.000 0.273 85 N C -1.181 174.398 175.510 0.116 0.000 1.155 85 N CA -0.026 53.127 53.050 0.172 0.000 0.967 85 N CB 0.476 39.172 38.487 0.349 0.000 1.092 85 N HN 0.667 nan 8.380 nan 0.000 0.457 86 I N 2.140 122.814 120.570 0.173 0.000 2.478 86 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 86 I C -0.852 175.414 176.117 0.248 0.000 1.042 86 I CA -0.956 60.481 61.300 0.228 0.000 1.067 86 I CB 1.691 39.822 38.000 0.219 0.000 1.233 86 I HN 0.448 nan 8.210 nan 0.000 0.431 87 D N 5.478 125.980 120.400 0.170 0.000 2.302 87 D HA 0.145 4.785 4.640 -0.000 0.000 0.248 87 D C -0.372 175.795 176.300 -0.222 0.000 1.094 87 D CA -0.138 53.873 54.000 0.020 0.000 0.897 87 D CB 1.250 41.849 40.800 -0.335 0.000 1.200 87 D HN 0.469 nan 8.370 nan 0.000 0.429 88 D N 0.148 120.329 120.400 -0.365 0.000 2.357 88 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 88 D C -0.435 175.372 176.300 -0.821 0.000 1.153 88 D CA -0.178 53.035 54.000 -1.311 0.000 0.918 88 D CB 1.126 41.429 40.800 -0.827 0.000 1.181 88 D HN 0.273 nan 8.370 nan 0.000 0.435 89 D N -0.690 119.035 120.400 -1.125 0.000 2.596 89 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 89 D C 0.401 176.626 176.300 -0.126 0.000 1.181 89 D CA -0.894 52.875 54.000 -0.385 0.000 0.856 89 D CB 2.095 42.790 40.800 -0.175 0.000 1.498 89 D HN 0.088 nan 8.370 nan 0.000 0.446 90 V N 2.157 122.089 119.914 0.030 0.000 2.568 90 V HA -0.158 3.962 4.120 -0.000 0.000 0.253 90 V C 1.780 177.969 176.094 0.158 0.000 1.072 90 V CA 2.885 65.250 62.300 0.109 0.000 1.084 90 V CB -0.682 31.188 31.823 0.078 0.000 0.676 90 V HN 0.695 nan 8.190 nan 0.000 0.469 91 S N -1.481 114.316 115.700 0.162 0.000 2.469 91 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 91 S C 1.572 176.341 174.600 0.282 0.000 0.998 91 S CA 1.270 59.588 58.200 0.196 0.000 0.957 91 S CB -0.756 62.559 63.200 0.191 0.000 0.764 91 S HN 0.747 nan 8.310 nan 0.000 0.514 92 W N 2.289 123.576 121.300 -0.021 0.000 2.392 92 W HA 0.138 4.798 4.660 -0.000 0.000 0.279 92 W C 2.421 178.968 176.519 0.046 0.000 1.225 92 W CA 0.271 57.554 57.345 -0.103 0.000 1.233 92 W CB -0.807 28.505 29.460 -0.246 0.000 1.122 92 W HN 0.498 nan 8.180 nan 0.000 0.561 93 Q N -0.092 119.922 119.800 0.356 0.000 2.444 93 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 93 Q C 1.147 177.244 176.000 0.160 0.000 0.948 93 Q CA 0.548 56.512 55.803 0.269 0.000 0.946 93 Q CB 0.047 28.920 28.738 0.225 0.000 1.027 93 Q HN 0.114 nan 8.270 nan 0.000 0.513 94 S N -0.845 114.938 115.700 0.139 0.000 2.745 94 S HA 0.229 4.699 4.470 -0.000 0.000 0.292 94 S C 1.018 175.662 174.600 0.072 0.000 1.133 94 S CA -0.264 57.991 58.200 0.093 0.000 0.998 94 S CB 1.593 64.845 63.200 0.086 0.000 1.087 94 S HN 0.139 nan 8.310 nan 0.000 0.551 95 S N -0.421 115.315 115.700 0.059 0.000 2.562 95 S HA 0.205 4.675 4.470 -0.000 0.000 0.221 95 S C 0.342 174.977 174.600 0.058 0.000 0.975 95 S CA -0.110 58.120 58.200 0.051 0.000 0.918 95 S CB -0.580 62.647 63.200 0.044 0.000 0.772 95 S HN 0.687 nan 8.310 nan 0.000 0.531 96 K N 2.713 123.153 120.400 0.067 0.000 2.877 96 K HA 0.315 4.635 4.320 -0.000 0.000 0.176 96 K C -3.071 173.596 176.600 0.112 0.000 1.075 96 K CA -1.913 54.427 56.287 0.089 0.000 0.939 96 K CB 1.251 33.789 32.500 0.065 0.000 1.237 96 K HN 0.261 nan 8.250 nan 0.000 0.607 97 P HA -0.055 nan 4.420 nan 0.000 0.268 97 P C 0.818 178.292 177.300 0.289 0.000 1.204 97 P CA 0.857 63.978 63.100 0.036 0.000 0.768 97 P CB 0.828 32.308 31.700 -0.366 0.000 0.842 98 G N 2.764 111.787 108.800 0.372 0.000 2.200 98 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.267 98 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.267 98 G C 0.928 175.954 174.900 0.209 0.000 0.993 98 G CA 0.707 46.162 45.100 0.591 0.000 0.701 98 G HN 1.067 nan 8.290 nan 0.000 0.524 99 G N -2.328 106.521 108.800 0.081 0.000 2.199 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 99 G C 0.457 175.238 174.900 -0.197 0.000 0.982 99 G CA 0.522 45.549 45.100 -0.122 0.000 0.632 99 G HN 1.127 nan 8.290 nan 0.000 0.529 100 F N 0.454 120.493 119.950 0.149 0.000 2.399 100 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 100 F C 1.844 177.693 175.800 0.082 0.000 1.202 100 F CA 0.181 58.252 58.000 0.118 0.000 1.192 100 F CB 0.644 39.737 39.000 0.155 0.000 1.256 100 F HN 0.068 nan 8.300 nan 0.000 0.558 101 A N 0.390 123.367 122.820 0.262 0.000 2.067 101 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 101 A C 0.632 178.291 177.584 0.125 0.000 1.158 101 A CA 1.507 53.632 52.037 0.147 0.000 0.661 101 A CB -0.635 18.435 19.000 0.118 0.000 0.801 101 A HN 0.707 nan 8.150 nan 0.000 0.452 102 S N -4.829 110.961 115.700 0.150 0.000 2.636 102 S HA 0.590 5.060 4.470 -0.000 0.000 0.266 102 S C 0.668 175.323 174.600 0.092 0.000 1.147 102 S CA 0.041 58.297 58.200 0.094 0.000 0.815 102 S CB 0.761 64.000 63.200 0.065 0.000 1.119 102 S HN 1.081 nan 8.310 nan 0.000 0.470 103 A N 0.792 123.628 122.820 0.027 0.000 1.933 103 A HA 0.299 4.619 4.320 -0.000 0.000 0.218 103 A C 2.287 179.887 177.584 0.028 0.000 1.175 103 A CA 2.133 54.155 52.037 -0.025 0.000 0.628 103 A CB -1.600 17.350 19.000 -0.082 0.000 0.814 103 A HN 1.619 nan 8.150 nan 0.000 0.444 104 A N -0.144 122.694 122.820 0.030 0.000 1.898 104 A HA 0.187 4.506 4.320 -0.000 0.000 0.216 104 A C 2.494 180.091 177.584 0.021 0.000 1.181 104 A CA 1.974 54.033 52.037 0.037 0.000 0.620 104 A CB -0.960 18.059 19.000 0.032 0.000 0.819 104 A HN 1.022 nan 8.150 nan 0.000 0.442 105 A N -1.517 121.318 122.820 0.026 0.000 1.898 105 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 105 A C 2.140 179.578 177.584 -0.243 0.000 1.181 105 A CA 1.618 53.639 52.037 -0.026 0.000 0.620 105 A CB -0.810 18.261 19.000 0.117 0.000 0.819 105 A HN 0.735 nan 8.150 nan 0.000 0.442 106 Y N 0.760 120.902 120.300 -0.262 0.000 2.145 106 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 106 Y C 2.457 178.105 175.900 -0.419 0.000 1.145 106 Y CA 1.611 59.441 58.100 -0.450 0.000 1.148 106 Y CB -0.753 37.597 38.460 -0.182 0.000 0.981 106 Y HN 0.237 nan 8.280 nan 0.000 0.507 107 G N -0.370 108.382 108.800 -0.080 0.000 2.446 107 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.217 107 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.217 107 G C 1.305 176.081 174.900 -0.206 0.000 1.168 107 G CA 1.291 46.386 45.100 -0.008 0.000 0.771 107 G HN 0.501 nan 8.290 nan 0.000 0.551 108 D N 0.625 120.875 120.400 -0.251 0.000 2.123 108 D HA -0.003 4.637 4.640 -0.000 0.000 0.196 108 D C 2.707 178.727 176.300 -0.468 0.000 0.992 108 D CA 1.521 55.276 54.000 -0.408 0.000 0.833 108 D CB -0.363 40.291 40.800 -0.244 0.000 0.954 108 D HN 0.257 nan 8.370 nan 0.000 0.455 109 A N 0.381 122.844 122.820 -0.595 0.000 1.877 109 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 109 A C 2.216 179.505 177.584 -0.491 0.000 1.186 109 A CA 1.232 52.880 52.037 -0.649 0.000 0.620 109 A CB -0.634 17.523 19.000 -1.404 0.000 0.822 109 A HN 0.300 nan 8.150 nan 0.000 0.443 110 I N 0.508 120.714 120.570 -0.607 0.000 2.226 110 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 110 I C 2.426 178.474 176.117 -0.116 0.000 1.100 110 I CA 1.968 63.017 61.300 -0.417 0.000 1.374 110 I CB -1.194 36.511 38.000 -0.490 0.000 1.057 110 I HN 0.514 nan 8.210 nan 0.000 0.413 111 K N 1.236 121.527 120.400 -0.181 0.000 2.032 111 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 111 K C 2.146 178.631 176.600 -0.191 0.000 1.048 111 K CA 2.060 58.193 56.287 -0.257 0.000 0.927 111 K CB -0.017 31.951 32.500 -0.886 0.000 0.712 111 K HN 0.161 nan 8.250 nan 0.000 0.441 112 S N 1.142 116.708 115.700 -0.224 0.000 2.368 112 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 112 S C 2.011 176.601 174.600 -0.016 0.000 1.030 112 S CA 1.537 59.660 58.200 -0.128 0.000 0.999 112 S CB -0.225 62.896 63.200 -0.131 0.000 0.844 112 S HN 0.308 nan 8.310 nan 0.000 0.459 113 I N 0.613 121.194 120.570 0.018 0.000 2.235 113 I HA -0.086 4.084 4.170 -0.000 0.000 0.241 113 I C 2.172 178.424 176.117 0.226 0.000 1.085 113 I CA 0.808 62.198 61.300 0.150 0.000 1.378 113 I CB -0.399 37.691 38.000 0.149 0.000 1.076 113 I HN 0.124 nan 8.210 nan 0.000 0.415 114 V N 0.902 120.907 119.914 0.152 0.000 2.323 114 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 114 V C 2.121 178.344 176.094 0.215 0.000 1.041 114 V CA 1.770 64.183 62.300 0.189 0.000 1.025 114 V CB -0.229 31.703 31.823 0.182 0.000 0.656 114 V HN 0.282 nan 8.190 nan 0.000 0.451 115 I N -0.456 120.205 120.570 0.153 0.000 2.594 115 I HA -0.049 4.121 4.170 -0.000 0.000 0.237 115 I C 2.279 178.415 176.117 0.031 0.000 1.071 115 I CA 0.971 62.313 61.300 0.071 0.000 1.427 115 I CB -0.491 37.476 38.000 -0.055 0.000 1.218 115 I HN 0.207 nan 8.210 nan 0.000 0.444 116 D N 1.256 121.645 120.400 -0.018 0.000 2.116 116 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 116 D C 1.963 178.248 176.300 -0.025 0.000 0.998 116 D CA 1.536 55.514 54.000 -0.036 0.000 0.836 116 D CB -0.168 40.592 40.800 -0.067 0.000 0.951 116 D HN 0.257 nan 8.370 nan 0.000 0.449 117 K N -0.700 119.706 120.400 0.010 0.000 2.020 117 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 117 K C 1.867 178.389 176.600 -0.129 0.000 1.038 117 K CA 0.565 56.818 56.287 -0.057 0.000 0.947 117 K CB -0.137 32.370 32.500 0.012 0.000 0.744 117 K HN 0.079 nan 8.250 nan 0.000 0.442 118 W N 1.975 123.270 121.300 -0.007 0.000 3.047 118 W HA 0.114 4.774 4.660 -0.000 0.000 0.250 118 W C -0.121 176.394 176.519 -0.007 0.000 1.314 118 W CA 0.010 57.352 57.345 -0.006 0.000 1.540 118 W CB 0.573 30.035 29.460 0.003 0.000 1.127 118 W HN 0.078 nan 8.180 nan 0.000 0.679 119 K N 0.091 120.582 120.400 0.152 0.000 3.077 119 K HA -0.220 4.100 4.320 -0.000 0.000 0.264 119 K C -0.142 176.532 176.600 0.123 0.000 1.008 119 K CA 0.727 57.071 56.287 0.095 0.000 0.740 119 K CB -2.500 30.023 32.500 0.038 0.000 1.273 119 K HN 0.323 nan 8.250 nan 0.000 0.477 120 L N 0.240 121.562 121.223 0.166 0.000 2.468 120 L HA 0.137 4.477 4.340 -0.000 0.000 0.254 120 L C 1.598 178.550 176.870 0.136 0.000 1.171 120 L CA -0.264 54.662 54.840 0.142 0.000 0.809 120 L CB 0.330 42.472 42.059 0.139 0.000 1.155 120 L HN 0.042 nan 8.230 nan 0.000 0.473 121 D N 0.339 120.813 120.400 0.123 0.000 2.339 121 D HA 0.224 4.864 4.640 -0.000 0.000 0.217 121 D C 0.629 177.046 176.300 0.195 0.000 1.050 121 D CA 0.485 54.562 54.000 0.129 0.000 0.856 121 D CB 1.070 41.926 40.800 0.094 0.000 0.922 121 D HN 0.715 nan 8.370 nan 0.000 0.518 122 G N 0.868 109.819 108.800 0.251 0.000 2.352 122 G HA2 0.277 4.237 3.960 -0.000 0.000 0.283 122 G HA3 0.277 4.237 3.960 -0.000 0.000 0.283 122 G C -1.615 173.329 174.900 0.073 0.000 1.308 122 G CA -0.586 44.720 45.100 0.343 0.000 0.892 122 G HN 0.126 nan 8.290 nan 0.000 0.504 123 I N -2.936 117.569 120.570 -0.108 0.000 2.994 123 I HA 0.887 5.057 4.170 -0.000 0.000 0.306 123 I C -0.637 175.462 176.117 -0.030 0.000 1.195 123 I CA -1.105 60.079 61.300 -0.193 0.000 1.001 123 I CB 2.284 39.962 38.000 -0.536 0.000 1.244 123 I HN 0.755 nan 8.210 nan 0.000 0.437 124 S N 4.101 119.826 115.700 0.042 0.000 2.561 124 S HA 0.654 5.124 4.470 -0.000 0.000 0.303 124 S C -0.866 173.850 174.600 0.193 0.000 1.110 124 S CA -0.701 57.580 58.200 0.135 0.000 1.034 124 S CB 0.993 64.269 63.200 0.126 0.000 1.010 124 S HN 0.574 nan 8.310 nan 0.000 0.482 125 L N 4.059 125.421 121.223 0.232 0.000 2.260 125 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 125 L C -0.056 176.984 176.870 0.284 0.000 1.057 125 L CA -0.726 54.284 54.840 0.283 0.000 0.811 125 L CB 0.755 43.028 42.059 0.356 0.000 1.184 125 L HN 0.578 nan 8.230 nan 0.000 0.429 126 D N 5.109 125.700 120.400 0.318 0.000 2.422 126 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 126 D C -0.315 176.164 176.300 0.298 0.000 1.190 126 D CA -0.308 53.896 54.000 0.341 0.000 0.905 126 D CB 0.637 41.729 40.800 0.486 0.000 1.034 126 D HN 0.190 nan 8.370 nan 0.000 0.507 127 I N 4.522 125.232 120.570 0.233 0.000 2.287 127 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 127 I C 0.942 177.139 176.117 0.132 0.000 1.069 127 I CA 0.046 61.490 61.300 0.239 0.000 1.237 127 I CB 0.320 38.521 38.000 0.335 0.000 1.418 127 I HN 0.590 nan 8.210 nan 0.000 0.481 128 E N 3.104 123.310 120.200 0.009 0.000 2.321 128 E HA 0.064 4.414 4.350 -0.000 0.000 0.158 128 E C -0.549 175.973 176.600 -0.130 0.000 0.877 128 E CA -0.444 55.922 56.400 -0.057 0.000 1.344 128 E CB -0.203 29.388 29.700 -0.182 0.000 1.630 128 E HN 0.523 nan 8.360 nan 0.000 0.669 129 H N 2.002 121.153 119.070 0.136 0.000 2.546 129 H HA 0.408 4.964 4.556 -0.000 0.000 0.365 129 H C 0.510 175.886 175.328 0.080 0.000 1.220 129 H CA 0.516 56.626 56.048 0.103 0.000 1.386 129 H CB 1.067 30.852 29.762 0.039 0.000 1.510 129 H HN 0.218 nan 8.280 nan 0.000 0.591 130 S N 0.476 116.273 115.700 0.160 0.000 2.580 130 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 130 S C 0.546 175.193 174.600 0.080 0.000 1.329 130 S CA 0.041 58.289 58.200 0.080 0.000 1.036 130 S CB 1.062 64.289 63.200 0.045 0.000 0.919 130 S HN 0.987 nan 8.310 nan 0.000 0.515 131 G N 0.131 108.961 108.800 0.049 0.000 2.428 131 G HA2 0.614 4.574 3.960 -0.000 0.000 0.304 131 G HA3 0.614 4.574 3.960 -0.000 0.000 0.304 131 G C -0.776 174.122 174.900 -0.003 0.000 1.303 131 G CA -0.513 44.614 45.100 0.045 0.000 0.825 131 G HN 1.276 nan 8.290 nan 0.000 0.484 132 A N 0.066 122.878 122.820 -0.013 0.000 2.520 132 A HA 0.520 4.840 4.320 -0.000 0.000 0.245 132 A C 0.635 178.128 177.584 -0.153 0.000 1.072 132 A CA 0.467 52.464 52.037 -0.068 0.000 0.761 132 A CB -0.069 18.903 19.000 -0.046 0.000 1.004 132 A HN 0.577 nan 8.150 nan 0.000 0.499 133 K N 2.676 122.929 120.400 -0.244 0.000 2.107 133 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 133 K C -2.241 174.081 176.600 -0.463 0.000 1.012 133 K CA -1.467 54.516 56.287 -0.506 0.000 0.920 133 K CB 0.265 32.412 32.500 -0.588 0.000 1.033 133 K HN 0.559 nan 8.250 nan 0.000 0.478 134 P HA -0.036 nan 4.420 nan 0.000 0.272 134 P C -1.227 175.892 177.300 -0.302 0.000 1.230 134 P CA -0.066 62.795 63.100 -0.398 0.000 0.788 134 P CB 0.452 31.892 31.700 -0.433 0.000 0.949 135 N N 1.479 120.069 118.700 -0.184 0.000 2.533 135 N HA 0.249 4.989 4.740 -0.000 0.000 0.289 135 N C -2.272 173.190 175.510 -0.080 0.000 1.103 135 N CA -1.184 51.791 53.050 -0.126 0.000 0.877 135 N CB 1.400 39.828 38.487 -0.099 0.000 1.419 135 N HN 0.263 nan 8.380 nan 0.000 0.517 136 P HA 0.363 nan 4.420 nan 0.000 0.277 136 P C -0.286 176.954 177.300 -0.100 0.000 1.271 136 P CA -0.421 62.641 63.100 -0.064 0.000 0.795 136 P CB 1.477 33.166 31.700 -0.018 0.000 1.101 137 I N 1.564 122.073 120.570 -0.101 0.000 2.337 137 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 137 I C -1.790 174.364 176.117 0.062 0.000 1.046 137 I CA -1.889 59.325 61.300 -0.144 0.000 1.324 137 I CB 0.578 38.487 38.000 -0.151 0.000 1.409 137 I HN 0.239 nan 8.210 nan 0.000 0.494 138 P HA 0.058 nan 4.420 nan 0.000 0.270 138 P C -0.342 177.272 177.300 0.523 0.000 1.223 138 P CA -0.225 63.062 63.100 0.312 0.000 0.785 138 P CB 0.325 32.251 31.700 0.377 0.000 0.923 139 T N 2.272 117.036 114.554 0.350 0.000 2.752 139 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 139 T C 0.032 174.875 174.700 0.239 0.000 0.923 139 T CA 0.033 62.312 62.100 0.297 0.000 1.112 139 T CB -0.622 68.338 68.868 0.153 0.000 0.884 139 T HN 0.152 nan 8.240 nan 0.000 0.525 140 F N 6.176 126.098 119.950 -0.046 0.000 2.572 140 F HA 0.224 4.751 4.527 -0.000 0.000 0.370 140 F C -1.272 174.344 175.800 -0.306 0.000 1.103 140 F CA -1.975 55.687 58.000 -0.564 0.000 1.286 140 F CB 0.821 39.102 39.000 -1.198 0.000 1.105 140 F HN 0.474 nan 8.300 nan 0.000 0.583 141 P HA 0.074 nan 4.420 nan 0.000 0.218 141 P C 0.073 177.132 177.300 -0.402 0.000 1.146 141 P CA 1.576 64.315 63.100 -0.602 0.000 0.813 141 P CB -0.295 30.997 31.700 -0.681 0.000 0.778 142 G N -2.652 105.912 108.800 -0.393 0.000 2.603 142 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 142 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 142 G C 0.021 174.931 174.900 0.016 0.000 1.286 142 G CA -0.242 44.857 45.100 -0.001 0.000 0.871 142 G HN 0.073 nan 8.290 nan 0.000 0.568 143 Y N 0.988 121.298 120.300 0.016 0.000 2.097 143 Y HA 0.027 4.577 4.550 -0.000 0.000 0.282 143 Y C 3.167 179.044 175.900 -0.037 0.000 1.152 143 Y CA 3.887 61.983 58.100 -0.006 0.000 1.136 143 Y CB -0.647 37.798 38.460 -0.026 0.000 0.975 143 Y HN 1.107 nan 8.280 nan 0.000 0.498 144 A N 0.199 123.032 122.820 0.021 0.000 1.917 144 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 144 A C 2.357 179.869 177.584 -0.121 0.000 1.182 144 A CA 2.247 54.262 52.037 -0.038 0.000 0.633 144 A CB -1.503 17.521 19.000 0.039 0.000 0.819 144 A HN 0.621 nan 8.150 nan 0.000 0.448 145 A N -1.374 121.373 122.820 -0.122 0.000 2.016 145 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 145 A C 2.164 179.658 177.584 -0.150 0.000 1.162 145 A CA 2.226 54.209 52.037 -0.091 0.000 0.662 145 A CB -0.497 18.445 19.000 -0.098 0.000 0.812 145 A HN 0.866 nan 8.150 nan 0.000 0.450 146 T N -7.057 107.313 114.554 -0.306 0.000 2.969 146 T HA 0.435 4.785 4.350 -0.000 0.000 0.258 146 T C 1.322 175.903 174.700 -0.197 0.000 0.962 146 T CA 1.083 63.006 62.100 -0.295 0.000 0.903 146 T CB 0.412 68.999 68.868 -0.469 0.000 1.177 146 T HN 1.697 nan 8.240 nan 0.000 0.511 147 G N 0.705 109.196 108.800 -0.515 0.000 2.157 147 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 147 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 147 G C -0.291 174.224 174.900 -0.643 0.000 0.982 147 G CA 0.150 44.764 45.100 -0.811 0.000 0.650 147 G HN 0.647 nan 8.290 nan 0.000 0.527 148 Y N -0.626 119.554 120.300 -0.200 0.000 2.512 148 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 148 Y C 0.975 176.953 175.900 0.131 0.000 0.990 148 Y CA -1.044 57.046 58.100 -0.016 0.000 1.033 148 Y CB 1.349 39.722 38.460 -0.144 0.000 1.259 148 Y HN -0.075 nan 8.280 nan 0.000 0.461 149 N N 0.734 119.561 118.700 0.212 0.000 2.216 149 N HA 0.109 4.849 4.740 -0.000 0.000 0.183 149 N C 0.481 175.993 175.510 0.004 0.000 1.017 149 N CA 1.206 54.336 53.050 0.133 0.000 0.861 149 N CB 0.368 38.882 38.487 0.045 0.000 0.986 149 N HN 0.911 nan 8.380 nan 0.000 0.428 150 G N -1.373 107.200 108.800 -0.378 0.000 2.554 150 G HA2 0.350 4.310 3.960 -0.000 0.000 0.306 150 G HA3 0.350 4.310 3.960 -0.000 0.000 0.306 150 G C -1.697 172.471 174.900 -1.220 0.000 1.320 150 G CA -0.969 43.663 45.100 -0.781 0.000 0.800 150 G HN 0.098 nan 8.290 nan 0.000 0.481 151 W N -0.145 120.693 121.300 -0.771 0.000 2.170 151 W HA 0.387 5.047 4.660 0.000 0.000 0.342 151 W C 0.172 176.405 176.519 -0.476 0.000 1.294 151 W CA -0.233 56.704 57.345 -0.680 0.000 1.246 151 W CB 0.481 29.721 29.460 -0.367 0.000 1.156 151 W HN 0.477 nan 8.180 nan 0.000 0.572 152 Y N 3.313 123.414 120.300 -0.332 0.000 2.535 152 Y HA 0.137 4.687 4.550 -0.000 0.000 0.349 152 Y C 1.542 177.275 175.900 -0.278 0.000 0.992 152 Y CA -0.334 57.605 58.100 -0.269 0.000 1.248 152 Y CB 0.756 39.053 38.460 -0.273 0.000 1.124 152 Y HN 0.513 nan 8.280 nan 0.000 0.520 153 S N 2.148 117.576 115.700 -0.453 0.000 2.500 153 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 153 S C 1.600 175.930 174.600 -0.450 0.000 0.989 153 S CA 0.841 58.867 58.200 -0.291 0.000 0.951 153 S CB -0.302 62.840 63.200 -0.096 0.000 0.759 153 S HN 0.901 nan 8.310 nan 0.000 0.523 154 G N 1.099 109.209 108.800 -1.151 0.000 3.141 154 G HA2 0.326 4.286 3.960 -0.000 0.000 0.218 154 G HA3 0.326 4.286 3.960 -0.000 0.000 0.218 154 G C 0.484 175.098 174.900 -0.477 0.000 1.170 154 G CA 0.173 44.791 45.100 -0.802 0.000 0.769 154 G HN 0.678 nan 8.290 nan 0.000 0.546 155 S N -0.167 115.278 115.700 -0.426 0.000 2.719 155 S HA 0.801 5.271 4.470 -0.000 0.000 0.285 155 S C -0.042 174.650 174.600 0.153 0.000 1.137 155 S CA -0.743 57.437 58.200 -0.034 0.000 1.012 155 S CB 1.488 64.683 63.200 -0.009 0.000 1.134 155 S HN 0.372 nan 8.310 nan 0.000 0.544 156 M N -0.503 119.190 119.600 0.155 0.000 2.658 156 M HA 0.840 5.320 4.480 -0.000 0.000 0.295 156 M C -0.727 175.533 176.300 -0.067 0.000 1.248 156 M CA -1.254 54.086 55.300 0.067 0.000 0.843 156 M CB 1.676 34.301 32.600 0.043 0.000 1.749 156 M HN 0.744 nan 8.290 nan 0.000 0.464 157 A N 1.298 124.005 122.820 -0.189 0.000 2.425 157 A HA 0.666 4.986 4.320 -0.000 0.000 0.249 157 A C 0.270 177.602 177.584 -0.419 0.000 1.084 157 A CA -0.207 51.675 52.037 -0.258 0.000 0.781 157 A CB 0.074 18.933 19.000 -0.236 0.000 1.019 157 A HN 1.102 nan 8.150 nan 0.000 0.490 158 A N 3.064 125.637 122.820 -0.411 0.000 3.004 158 A HA 0.502 4.822 4.320 -0.000 0.000 0.286 158 A C 0.961 178.516 177.584 -0.049 0.000 1.632 158 A CA 0.211 51.975 52.037 -0.456 0.000 1.339 158 A CB -1.370 17.521 19.000 -0.181 0.000 1.136 158 A HN 1.221 nan 8.150 nan 0.000 0.577 159 T N -0.732 113.840 114.554 0.031 0.000 2.766 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.295 159 T C -1.605 173.199 174.700 0.173 0.000 1.024 159 T CA -1.169 60.985 62.100 0.089 0.000 1.018 159 T CB 0.373 69.297 68.868 0.094 0.000 1.002 159 T HN 0.174 nan 8.240 nan 0.000 0.532 160 P HA -0.082 nan 4.420 nan 0.000 0.216 160 P C 1.717 179.110 177.300 0.154 0.000 1.153 160 P CA 1.714 64.889 63.100 0.125 0.000 0.858 160 P CB -0.386 31.360 31.700 0.078 0.000 0.789 161 A N -1.233 121.677 122.820 0.149 0.000 1.908 161 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 161 A C 2.165 179.854 177.584 0.175 0.000 1.181 161 A CA 1.532 53.648 52.037 0.132 0.000 0.627 161 A CB -1.867 17.208 19.000 0.125 0.000 0.818 161 A HN 0.183 nan 8.150 nan 0.000 0.445 162 F N 0.486 120.511 119.950 0.124 0.000 2.102 162 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 162 F C 1.926 177.832 175.800 0.177 0.000 1.105 162 F CA 1.816 59.941 58.000 0.209 0.000 1.239 162 F CB -0.143 39.010 39.000 0.255 0.000 0.991 162 F HN 0.141 nan 8.300 nan 0.000 0.474 163 L N 0.178 121.705 121.223 0.507 0.000 2.141 163 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 163 L C 2.085 179.110 176.870 0.258 0.000 1.094 163 L CA 0.880 56.003 54.840 0.472 0.000 0.763 163 L CB -0.872 41.429 42.059 0.404 0.000 0.908 163 L HN 0.179 nan 8.230 nan 0.000 0.437 164 N N -0.143 118.631 118.700 0.125 0.000 2.149 164 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 164 N C 1.893 177.329 175.510 -0.125 0.000 1.019 164 N CA 1.163 54.228 53.050 0.025 0.000 0.857 164 N CB -0.452 38.041 38.487 0.009 0.000 0.997 164 N HN 0.096 nan 8.380 nan 0.000 0.426 165 V N 1.625 121.365 119.914 -0.290 0.000 2.261 165 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 165 V C 2.254 178.035 176.094 -0.522 0.000 1.047 165 V CA 1.278 63.232 62.300 -0.577 0.000 1.015 165 V CB -0.410 30.662 31.823 -1.251 0.000 0.642 165 V HN 0.235 nan 8.190 nan 0.000 0.446 166 I N -0.069 120.187 120.570 -0.524 0.000 2.226 166 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 166 I C 2.741 178.405 176.117 -0.756 0.000 1.100 166 I CA 1.731 62.663 61.300 -0.613 0.000 1.374 166 I CB -0.501 37.114 38.000 -0.641 0.000 1.057 166 I HN 0.344 nan 8.210 nan 0.000 0.413 167 S N 0.579 115.941 115.700 -0.562 0.000 2.365 167 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 167 S C 2.019 176.490 174.600 -0.215 0.000 1.039 167 S CA 1.600 59.650 58.200 -0.250 0.000 1.033 167 S CB -0.190 63.086 63.200 0.127 0.000 0.887 167 S HN 0.360 nan 8.310 nan 0.000 0.447 168 E N 0.965 121.061 120.200 -0.173 0.000 2.077 168 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 168 E C 2.184 178.707 176.600 -0.128 0.000 0.989 168 E CA 0.875 57.199 56.400 -0.128 0.000 0.800 168 E CB -0.522 29.154 29.700 -0.039 0.000 0.746 168 E HN 0.545 nan 8.360 nan 0.000 0.452 169 L N 0.527 121.699 121.223 -0.085 0.000 2.131 169 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 169 L C 2.514 179.410 176.870 0.044 0.000 1.092 169 L CA 1.125 56.028 54.840 0.106 0.000 0.759 169 L CB -0.526 41.534 42.059 0.001 0.000 0.903 169 L HN 0.101 nan 8.230 nan 0.000 0.435 170 T N -0.400 114.039 114.554 -0.192 0.000 2.946 170 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 170 T C 1.751 176.294 174.700 -0.262 0.000 1.104 170 T CA 1.147 63.113 62.100 -0.222 0.000 1.114 170 T CB -0.053 68.637 68.868 -0.297 0.000 0.867 170 T HN 0.330 nan 8.240 nan 0.000 0.513 171 K N -0.518 119.603 120.400 -0.466 0.000 2.296 171 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 171 K C 1.083 177.214 176.600 -0.781 0.000 1.048 171 K CA 0.967 56.838 56.287 -0.694 0.000 0.966 171 K CB 0.125 32.010 32.500 -1.025 0.000 0.754 171 K HN 0.530 nan 8.250 nan 0.000 0.466 172 Y N -1.658 118.513 120.300 -0.215 0.000 2.430 172 Y HA 0.267 4.817 4.550 -0.000 0.000 0.254 172 Y C 0.201 175.661 175.900 -0.733 0.000 1.088 172 Y CA -0.882 56.922 58.100 -0.494 0.000 1.267 172 Y CB 0.671 38.719 38.460 -0.688 0.000 1.204 172 Y HN -0.195 nan 8.280 nan 0.000 0.515 173 F N 0.331 120.292 119.950 0.019 0.000 2.551 173 F HA 0.711 5.237 4.527 -0.000 0.000 0.316 173 F C 0.619 176.389 175.800 -0.051 0.000 1.089 173 F CA -0.820 57.184 58.000 0.007 0.000 0.915 173 F CB 2.050 41.065 39.000 0.026 0.000 1.186 173 F HN 0.063 nan 8.300 nan 0.000 0.456 174 G N 0.625 109.515 108.800 0.151 0.000 2.498 174 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.651 174 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.651 174 G C 0.544 175.448 174.900 0.006 0.000 1.284 174 G CA -0.331 44.801 45.100 0.053 0.000 0.950 174 G HN 1.069 nan 8.290 nan 0.000 0.511 175 T N -3.165 111.378 114.554 -0.018 0.000 2.977 175 T HA 0.005 4.355 4.350 -0.000 0.000 0.271 175 T C 2.091 176.770 174.700 -0.036 0.000 1.105 175 T CA 2.754 64.838 62.100 -0.026 0.000 1.116 175 T CB -0.442 68.407 68.868 -0.032 0.000 0.878 175 T HN 1.966 nan 8.240 nan 0.000 0.509 176 T N -1.633 112.890 114.554 -0.052 0.000 3.054 176 T HA 0.686 5.036 4.350 -0.000 0.000 0.255 176 T C 0.594 175.248 174.700 -0.077 0.000 1.035 176 T CA -0.119 61.945 62.100 -0.059 0.000 0.941 176 T CB 0.065 68.895 68.868 -0.063 0.000 1.026 176 T HN 0.561 nan 8.240 nan 0.000 0.533 177 A N 2.890 125.662 122.820 -0.080 0.000 2.282 177 A HA 0.793 5.113 4.320 -0.000 0.000 0.319 177 A C -2.278 175.261 177.584 -0.075 0.000 1.121 177 A CA -1.793 50.181 52.037 -0.105 0.000 0.836 177 A CB 0.459 19.380 19.000 -0.133 0.000 1.146 177 A HN 0.334 nan 8.150 nan 0.000 0.494 178 P HA 0.284 nan 4.420 nan 0.000 0.276 178 P C -0.671 176.599 177.300 -0.051 0.000 1.261 178 P CA -0.371 62.696 63.100 -0.054 0.000 0.800 178 P CB 0.148 31.819 31.700 -0.048 0.000 1.066 179 N N -1.675 117.004 118.700 -0.034 0.000 2.747 179 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 179 N C -0.331 175.172 175.510 -0.012 0.000 1.107 179 N CA 0.617 53.651 53.050 -0.026 0.000 0.707 179 N CB -2.380 36.085 38.487 -0.038 0.000 1.054 179 N HN 0.617 nan 8.380 nan 0.000 0.555 180 N N 0.114 118.813 118.700 -0.002 0.000 2.684 180 N HA -0.219 4.521 4.740 -0.000 0.000 0.284 180 N C -1.285 174.250 175.510 0.042 0.000 1.067 180 N CA 1.125 54.188 53.050 0.021 0.000 0.791 180 N CB 0.025 38.529 38.487 0.029 0.000 0.934 180 N HN 0.235 nan 8.380 nan 0.000 0.566 181 K N 1.781 122.208 120.400 0.044 0.000 2.182 181 K HA 0.309 4.629 4.320 -0.000 0.000 0.262 181 K C 0.184 176.891 176.600 0.178 0.000 0.957 181 K CA -0.619 55.731 56.287 0.105 0.000 0.842 181 K CB 1.262 33.773 32.500 0.018 0.000 1.099 181 K HN 0.351 nan 8.250 nan 0.000 0.438 182 Q N 1.588 121.528 119.800 0.232 0.000 2.293 182 Q HA 0.297 4.637 4.340 -0.000 0.000 0.251 182 Q C -0.548 175.620 176.000 0.279 0.000 0.930 182 Q CA -0.642 55.299 55.803 0.231 0.000 0.893 182 Q CB 1.163 30.026 28.738 0.208 0.000 1.215 182 Q HN 0.340 nan 8.270 nan 0.000 0.425 183 L N 2.582 123.954 121.223 0.249 0.000 2.446 183 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 183 L C -1.070 176.033 176.870 0.388 0.000 0.975 183 L CA 0.091 55.085 54.840 0.257 0.000 0.848 183 L CB 1.619 43.783 42.059 0.174 0.000 1.225 183 L HN 0.568 nan 8.230 nan 0.000 0.410 184 Q N 4.088 124.104 119.800 0.361 0.000 2.496 184 Q HA 0.662 5.001 4.340 -0.000 0.000 0.286 184 Q C -1.486 174.635 176.000 0.201 0.000 1.103 184 Q CA -0.944 55.053 55.803 0.323 0.000 0.813 184 Q CB 3.452 32.332 28.738 0.237 0.000 1.444 184 Q HN 0.721 nan 8.270 nan 0.000 0.443 185 I N -0.380 120.141 120.570 -0.082 0.000 2.686 185 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 185 I C -1.811 174.316 176.117 0.017 0.000 1.114 185 I CA -0.729 60.494 61.300 -0.129 0.000 1.038 185 I CB 1.846 39.463 38.000 -0.638 0.000 1.238 185 I HN 0.707 nan 8.210 nan 0.000 0.420 186 A N 5.519 128.420 122.820 0.134 0.000 2.310 186 A HA 0.803 5.123 4.320 -0.000 0.000 0.304 186 A C -0.662 177.004 177.584 0.137 0.000 1.231 186 A CA -0.214 51.916 52.037 0.156 0.000 0.799 186 A CB 1.379 20.530 19.000 0.252 0.000 1.162 186 A HN 0.759 nan 8.150 nan 0.000 0.486 187 S N 1.144 116.929 115.700 0.142 0.000 3.211 187 S HA 0.892 5.362 4.470 -0.000 0.000 0.320 187 S C -0.292 174.299 174.600 -0.015 0.000 1.225 187 S CA 0.127 58.414 58.200 0.146 0.000 1.044 187 S CB 1.129 64.559 63.200 0.384 0.000 1.410 187 S HN 1.907 nan 8.310 nan 0.000 0.640 188 G N 0.332 109.044 108.800 -0.147 0.000 2.704 188 G HA2 0.551 4.510 3.960 -0.000 0.000 0.293 188 G HA3 0.551 4.510 3.960 -0.000 0.000 0.293 188 G C 0.092 174.362 174.900 -1.050 0.000 1.421 188 G CA -0.663 44.106 45.100 -0.551 0.000 0.870 188 G HN 0.635 nan 8.290 nan 0.000 0.492 189 I N 0.354 120.018 120.570 -1.510 0.000 2.614 189 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 189 I C 1.934 177.590 176.117 -0.768 0.000 1.189 189 I CA 1.147 61.569 61.300 -1.462 0.000 1.462 189 I CB 0.087 37.524 38.000 -0.938 0.000 1.092 189 I HN 0.593 nan 8.210 nan 0.000 0.442 190 D N 0.465 120.203 120.400 -1.104 0.000 2.349 190 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 190 D C 0.618 176.810 176.300 -0.181 0.000 1.029 190 D CA 0.256 53.803 54.000 -0.756 0.000 0.879 190 D CB -0.376 39.840 40.800 -0.973 0.000 0.906 190 D HN 0.060 nan 8.370 nan 0.000 0.528 191 V N 1.506 121.373 119.914 -0.077 0.000 2.498 191 V HA 0.028 4.148 4.120 -0.000 0.000 0.279 191 V C 0.962 177.139 176.094 0.139 0.000 1.048 191 V CA -0.615 61.697 62.300 0.020 0.000 0.967 191 V CB 0.878 32.770 31.823 0.116 0.000 0.988 191 V HN 0.024 nan 8.190 nan 0.000 0.473 192 Y N 3.351 123.662 120.300 0.019 0.000 2.151 192 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 192 Y C 2.379 178.237 175.900 -0.071 0.000 1.166 192 Y CA 1.620 59.558 58.100 -0.270 0.000 1.163 192 Y CB -0.325 37.876 38.460 -0.431 0.000 0.974 192 Y HN 0.703 nan 8.280 nan 0.000 0.511 193 A N 0.214 123.101 122.820 0.111 0.000 2.119 193 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 193 A C 1.924 179.645 177.584 0.229 0.000 1.153 193 A CA 0.687 52.740 52.037 0.028 0.000 0.692 193 A CB -1.114 17.745 19.000 -0.235 0.000 0.799 193 A HN 0.790 nan 8.150 nan 0.000 0.458 194 W N 1.638 123.026 121.300 0.147 0.000 2.298 194 W HA -0.296 4.364 4.660 -0.000 0.000 0.328 194 W C 1.560 178.204 176.519 0.207 0.000 1.259 194 W CA 2.409 59.864 57.345 0.184 0.000 1.251 194 W CB -0.591 28.976 29.460 0.179 0.000 1.161 194 W HN 0.430 nan 8.180 nan 0.000 0.466 195 N N 0.494 119.465 118.700 0.451 0.000 2.061 195 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 195 N C 1.691 177.268 175.510 0.112 0.000 1.030 195 N CA 2.188 55.413 53.050 0.291 0.000 0.856 195 N CB -0.883 37.824 38.487 0.366 0.000 1.023 195 N HN 0.279 nan 8.380 nan 0.000 0.424 196 K N 0.329 120.799 120.400 0.116 0.000 2.148 196 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 196 K C 2.065 178.699 176.600 0.056 0.000 1.050 196 K CA 0.493 56.818 56.287 0.062 0.000 0.942 196 K CB -0.057 32.483 32.500 0.066 0.000 0.724 196 K HN 0.161 nan 8.250 nan 0.000 0.446 197 I N 0.717 121.370 120.570 0.139 0.000 2.226 197 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 197 I C 2.171 178.374 176.117 0.144 0.000 1.100 197 I CA 0.979 62.450 61.300 0.284 0.000 1.374 197 I CB -0.124 38.084 38.000 0.348 0.000 1.057 197 I HN 0.196 nan 8.210 nan 0.000 0.413 198 M N -0.057 119.506 119.600 -0.062 0.000 2.175 198 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 198 M C 2.097 178.355 176.300 -0.070 0.000 1.063 198 M CA 1.596 56.836 55.300 -0.100 0.000 1.119 198 M CB -1.213 31.223 32.600 -0.274 0.000 1.377 198 M HN 0.215 nan 8.290 nan 0.000 0.415 199 E N 0.037 120.189 120.200 -0.081 0.000 2.118 199 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 199 E C 1.781 178.264 176.600 -0.194 0.000 0.992 199 E CA 0.958 57.298 56.400 -0.099 0.000 0.804 199 E CB -0.060 29.596 29.700 -0.073 0.000 0.741 199 E HN 0.547 nan 8.360 nan 0.000 0.458 200 N N -0.729 117.758 118.700 -0.355 0.000 2.387 200 N HA 0.031 4.771 4.740 -0.000 0.000 0.176 200 N C 0.752 175.763 175.510 -0.831 0.000 1.022 200 N CA 0.774 53.370 53.050 -0.757 0.000 0.883 200 N CB 0.384 38.044 38.487 -1.379 0.000 1.019 200 N HN 0.138 nan 8.380 nan 0.000 0.435 201 F N 0.707 120.642 119.950 -0.024 0.000 2.781 201 F HA 0.326 4.853 4.527 -0.000 0.000 0.322 201 F C 1.793 177.531 175.800 -0.103 0.000 1.108 201 F CA -0.614 57.302 58.000 -0.140 0.000 1.179 201 F CB 0.286 39.111 39.000 -0.292 0.000 1.072 201 F HN -0.146 nan 8.300 nan 0.000 0.545 202 R N 0.715 121.316 120.500 0.169 0.000 2.117 202 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 202 R C 0.842 177.236 176.300 0.157 0.000 1.143 202 R CA 2.362 58.599 56.100 0.228 0.000 0.968 202 R CB -1.047 29.306 30.300 0.088 0.000 0.863 202 R HN 0.329 nan 8.270 nan 0.000 0.444 203 N N 0.310 119.042 118.700 0.054 0.000 2.409 203 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 203 N C 0.984 176.485 175.510 -0.014 0.000 1.032 203 N CA 1.062 54.123 53.050 0.018 0.000 0.898 203 N CB -0.032 38.452 38.487 -0.005 0.000 0.971 203 N HN 0.423 nan 8.380 nan 0.000 0.441 204 N N -0.056 118.598 118.700 -0.076 0.000 2.270 204 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 204 N C -0.418 174.986 175.510 -0.176 0.000 1.016 204 N CA 0.488 53.437 53.050 -0.169 0.000 0.870 204 N CB 0.063 38.383 38.487 -0.278 0.000 0.979 204 N HN 0.091 nan 8.380 nan 0.000 0.431 205 F N 1.063 121.033 119.950 0.034 0.000 2.495 205 F HA 0.086 4.613 4.527 -0.000 0.000 0.365 205 F C 1.348 177.118 175.800 -0.050 0.000 1.090 205 F CA -0.490 57.522 58.000 0.020 0.000 1.235 205 F CB 0.575 39.595 39.000 0.034 0.000 1.119 205 F HN -0.020 nan 8.300 nan 0.000 0.562 206 N N 1.482 120.258 118.700 0.127 0.000 2.216 206 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 206 N C -1.061 174.140 175.510 -0.516 0.000 1.017 206 N CA 1.074 54.029 53.050 -0.158 0.000 0.861 206 N CB 0.007 38.478 38.487 -0.026 0.000 0.986 206 N HN 0.460 nan 8.380 nan 0.000 0.428 207 Y N -0.906 119.497 120.300 0.172 0.000 2.504 207 Y HA 0.506 5.056 4.550 -0.000 0.000 0.344 207 Y C -1.050 174.880 175.900 0.050 0.000 1.023 207 Y CA -0.890 57.275 58.100 0.107 0.000 1.020 207 Y CB 1.906 40.419 38.460 0.089 0.000 1.282 207 Y HN -0.228 nan 8.280 nan 0.000 0.454 208 I N 3.299 123.959 120.570 0.151 0.000 2.420 208 I HA 0.299 4.468 4.170 -0.000 0.000 0.282 208 I C -1.024 175.120 176.117 0.045 0.000 1.019 208 I CA -0.535 60.758 61.300 -0.012 0.000 1.130 208 I CB 1.313 39.282 38.000 -0.052 0.000 1.262 208 I HN 0.518 nan 8.210 nan 0.000 0.454 209 Q N 6.376 126.206 119.800 0.051 0.000 2.256 209 Q HA 0.574 4.914 4.340 -0.000 0.000 0.254 209 Q C -0.947 175.056 176.000 0.006 0.000 0.916 209 Q CA -0.424 55.395 55.803 0.027 0.000 0.932 209 Q CB 2.212 31.016 28.738 0.110 0.000 1.207 209 Q HN 0.555 nan 8.270 nan 0.000 0.426 210 L N 2.661 123.803 121.223 -0.135 0.000 2.295 210 L HA 0.225 4.565 4.340 -0.000 0.000 0.285 210 L C 0.280 177.025 176.870 -0.208 0.000 1.035 210 L CA -0.414 54.342 54.840 -0.139 0.000 0.806 210 L CB 1.339 43.293 42.059 -0.175 0.000 1.214 210 L HN 0.589 nan 8.230 nan 0.000 0.426 211 Q N 1.620 121.228 119.800 -0.319 0.000 3.179 211 Q HA 0.032 4.372 4.340 -0.000 0.000 0.328 211 Q C 0.511 176.063 176.000 -0.746 0.000 1.336 211 Q CA -0.211 55.128 55.803 -0.773 0.000 0.939 211 Q CB -0.020 28.289 28.738 -0.715 0.000 1.658 211 Q HN 0.633 nan 8.270 nan 0.000 0.486 212 S N -0.674 114.781 115.700 -0.407 0.000 3.227 212 S HA 0.063 4.532 4.470 -0.000 0.000 0.249 212 S C -0.118 174.394 174.600 -0.148 0.000 1.322 212 S CA -0.615 57.463 58.200 -0.203 0.000 1.253 212 S CB -0.588 62.652 63.200 0.065 0.000 1.076 212 S HN 0.323 nan 8.310 nan 0.000 0.471 213 Y N 1.355 121.584 120.300 -0.119 0.000 2.729 213 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 213 Y C 1.768 177.589 175.900 -0.132 0.000 1.208 213 Y CA 0.391 58.401 58.100 -0.149 0.000 1.521 213 Y CB -0.056 38.137 38.460 -0.445 0.000 1.233 213 Y HN 0.564 nan 8.280 nan 0.000 0.539 214 G N 1.584 110.475 108.800 0.152 0.000 2.148 214 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 214 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 214 G C 0.249 175.150 174.900 0.002 0.000 0.981 214 G CA -0.158 44.987 45.100 0.076 0.000 0.670 214 G HN 0.995 nan 8.290 nan 0.000 0.528 215 A N -0.268 122.537 122.820 -0.025 0.000 2.272 215 A HA 0.734 5.053 4.320 -0.000 0.000 0.275 215 A C 0.545 178.056 177.584 -0.122 0.000 1.096 215 A CA 0.335 52.313 52.037 -0.097 0.000 0.822 215 A CB 0.305 19.218 19.000 -0.145 0.000 1.088 215 A HN 1.252 nan 8.150 nan 0.000 0.495 216 N N -1.518 117.074 118.700 -0.179 0.000 2.531 216 N HA 0.419 5.159 4.740 -0.000 0.000 0.290 216 N C 0.360 175.639 175.510 -0.385 0.000 1.257 216 N CA -0.792 52.124 53.050 -0.223 0.000 0.863 216 N CB 1.378 39.763 38.487 -0.169 0.000 1.320 216 N HN 0.113 nan 8.380 nan 0.000 0.538 217 V N 0.636 120.260 119.914 -0.483 0.000 2.332 217 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 217 V C 2.371 178.034 176.094 -0.719 0.000 1.055 217 V CA 1.990 63.779 62.300 -0.852 0.000 1.038 217 V CB -0.847 30.485 31.823 -0.819 0.000 0.651 217 V HN 0.760 nan 8.190 nan 0.000 0.450 218 S N -0.797 114.664 115.700 -0.398 0.000 2.359 218 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 218 S C 2.127 176.582 174.600 -0.242 0.000 1.035 218 S CA 2.078 60.127 58.200 -0.251 0.000 1.018 218 S CB -0.387 62.731 63.200 -0.137 0.000 0.876 218 S HN 0.574 nan 8.310 nan 0.000 0.448 219 R N 0.718 121.072 120.500 -0.243 0.000 2.075 219 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 219 R C 2.445 178.565 176.300 -0.300 0.000 1.126 219 R CA 1.911 57.875 56.100 -0.227 0.000 0.963 219 R CB -0.668 29.532 30.300 -0.168 0.000 0.858 219 R HN 0.595 nan 8.270 nan 0.000 0.435 220 T N -1.626 112.657 114.554 -0.452 0.000 2.915 220 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 220 T C 1.785 176.317 174.700 -0.280 0.000 1.071 220 T CA 1.225 62.996 62.100 -0.549 0.000 1.132 220 T CB -0.169 67.984 68.868 -1.193 0.000 0.878 220 T HN 0.225 nan 8.240 nan 0.000 0.479 221 Q N 1.106 120.741 119.800 -0.275 0.000 2.123 221 Q HA 0.139 4.479 4.340 -0.000 0.000 0.199 221 Q C 2.136 178.185 176.000 0.082 0.000 0.966 221 Q CA 1.188 57.064 55.803 0.122 0.000 0.845 221 Q CB -0.734 28.067 28.738 0.104 0.000 0.907 221 Q HN 0.635 nan 8.270 nan 0.000 0.439 222 L N -0.578 120.615 121.223 -0.050 0.000 2.046 222 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 222 L C 2.468 179.346 176.870 0.013 0.000 1.077 222 L CA 1.326 56.123 54.840 -0.071 0.000 0.747 222 L CB -0.488 41.416 42.059 -0.258 0.000 0.896 222 L HN 0.352 nan 8.230 nan 0.000 0.432 223 M N -1.406 118.216 119.600 0.038 0.000 2.117 223 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 223 M C 2.422 178.911 176.300 0.314 0.000 1.065 223 M CA 1.598 57.006 55.300 0.180 0.000 1.114 223 M CB -0.308 32.454 32.600 0.270 0.000 1.361 223 M HN 0.229 nan 8.290 nan 0.000 0.408 224 M N 0.478 120.301 119.600 0.371 0.000 2.108 224 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 224 M C 1.755 178.207 176.300 0.252 0.000 1.066 224 M CA 1.665 57.192 55.300 0.378 0.000 1.107 224 M CB -1.569 31.268 32.600 0.394 0.000 1.356 224 M HN 0.278 nan 8.290 nan 0.000 0.406 225 N N -0.342 118.480 118.700 0.204 0.000 2.061 225 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 225 N C 1.733 177.338 175.510 0.159 0.000 1.030 225 N CA 1.478 54.617 53.050 0.149 0.000 0.856 225 N CB -0.719 37.837 38.487 0.115 0.000 1.023 225 N HN 0.417 nan 8.380 nan 0.000 0.424 226 Y N 1.228 121.574 120.300 0.077 0.000 2.184 226 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 226 Y C 2.378 178.366 175.900 0.148 0.000 1.129 226 Y CA 1.440 59.586 58.100 0.075 0.000 1.144 226 Y CB -0.491 37.988 38.460 0.031 0.000 0.995 226 Y HN 0.070 nan 8.280 nan 0.000 0.513 227 A N -0.491 122.553 122.820 0.372 0.000 1.917 227 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 227 A C 2.258 179.960 177.584 0.197 0.000 1.182 227 A CA 2.847 55.111 52.037 0.377 0.000 0.633 227 A CB -1.464 17.787 19.000 0.419 0.000 0.819 227 A HN 0.603 nan 8.150 nan 0.000 0.448 228 T N -3.392 111.249 114.554 0.145 0.000 2.814 228 T HA 0.164 4.513 4.350 -0.000 0.000 0.254 228 T C 1.968 176.679 174.700 0.019 0.000 1.037 228 T CA 1.379 63.528 62.100 0.082 0.000 1.143 228 T CB -0.905 68.013 68.868 0.084 0.000 0.866 228 T HN 0.376 nan 8.240 nan 0.000 0.431 229 G N 0.981 109.777 108.800 -0.008 0.000 2.394 229 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 229 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 229 G C 1.640 176.463 174.900 -0.128 0.000 1.165 229 G CA 1.311 46.379 45.100 -0.053 0.000 0.784 229 G HN 0.542 nan 8.290 nan 0.000 0.535 230 T N 0.735 115.123 114.554 -0.277 0.000 2.953 230 T HA 0.019 4.369 4.350 -0.000 0.000 0.247 230 T C 2.123 176.674 174.700 -0.247 0.000 1.029 230 T CA 0.442 62.302 62.100 -0.400 0.000 1.144 230 T CB -0.089 68.186 68.868 -0.989 0.000 0.870 230 T HN 0.125 nan 8.240 nan 0.000 0.446 231 N N 1.214 119.814 118.700 -0.165 0.000 2.463 231 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 231 N C 0.260 175.770 175.510 -0.000 0.000 1.078 231 N CA 0.375 53.428 53.050 0.005 0.000 0.902 231 N CB 0.027 38.627 38.487 0.188 0.000 0.970 231 N HN 0.441 nan 8.380 nan 0.000 0.451 232 K N 0.027 120.420 120.400 -0.010 0.000 3.230 232 K HA -0.158 4.162 4.320 -0.000 0.000 0.285 232 K C -0.572 176.042 176.600 0.022 0.000 1.196 232 K CA 0.366 56.653 56.287 -0.001 0.000 0.838 232 K CB -1.752 30.739 32.500 -0.014 0.000 1.262 232 K HN 0.260 nan 8.250 nan 0.000 0.492 233 I N 1.762 122.363 120.570 0.052 0.000 2.441 233 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 233 I C -1.837 174.319 176.117 0.064 0.000 1.049 233 I CA -2.234 59.105 61.300 0.065 0.000 1.381 233 I CB 0.417 38.479 38.000 0.103 0.000 1.409 233 I HN -0.188 nan 8.210 nan 0.000 0.523 234 P HA -0.012 nan 4.420 nan 0.000 0.265 234 P C 0.315 177.649 177.300 0.057 0.000 1.193 234 P CA 0.044 63.168 63.100 0.039 0.000 0.765 234 P CB 0.903 32.617 31.700 0.022 0.000 0.823 235 A N 3.345 126.196 122.820 0.053 0.000 1.940 235 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 235 A C 2.059 179.686 177.584 0.072 0.000 1.176 235 A CA 2.156 54.232 52.037 0.065 0.000 0.631 235 A CB -1.589 17.430 19.000 0.033 0.000 0.814 235 A HN 0.600 nan 8.150 nan 0.000 0.446 236 S N -0.519 115.214 115.700 0.055 0.000 2.500 236 S HA -0.087 4.383 4.470 -0.000 0.000 0.239 236 S C 1.463 176.120 174.600 0.095 0.000 0.989 236 S CA 1.404 59.647 58.200 0.072 0.000 0.951 236 S CB -0.239 62.986 63.200 0.041 0.000 0.759 236 S HN 0.648 nan 8.310 nan 0.000 0.523 237 K N -0.097 120.346 120.400 0.071 0.000 2.352 237 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 237 K C -0.030 176.681 176.600 0.185 0.000 1.038 237 K CA -0.027 56.298 56.287 0.064 0.000 1.023 237 K CB 0.043 32.554 32.500 0.018 0.000 0.840 237 K HN 0.358 nan 8.250 nan 0.000 0.519 238 M N 2.011 121.693 119.600 0.137 0.000 2.217 238 M HA 0.095 4.575 4.480 -0.000 0.000 0.352 238 M C -0.317 175.992 176.300 0.016 0.000 1.376 238 M CA 0.203 55.529 55.300 0.043 0.000 1.107 238 M CB 0.514 33.149 32.600 0.059 0.000 1.723 238 M HN -0.262 nan 8.290 nan 0.000 0.461 239 V N 5.329 125.162 119.914 -0.134 0.000 2.588 239 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 239 V C -0.599 175.318 176.094 -0.296 0.000 1.042 239 V CA -0.654 61.609 62.300 -0.061 0.000 0.877 239 V CB 2.001 33.850 31.823 0.045 0.000 0.996 239 V HN 0.635 nan 8.190 nan 0.000 0.425 240 F N 1.547 121.601 119.950 0.175 0.000 2.440 240 F HA 0.740 5.267 4.527 0.000 0.000 0.328 240 F C 0.999 176.877 175.800 0.130 0.000 1.070 240 F CA -0.506 57.580 58.000 0.142 0.000 1.011 240 F CB 1.576 40.685 39.000 0.182 0.000 1.226 240 F HN 0.550 nan 8.300 nan 0.000 0.491 241 G N 0.664 109.603 108.800 0.232 0.000 2.320 241 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 241 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 241 G C -1.178 173.950 174.900 0.380 0.000 1.126 241 G CA -0.569 44.674 45.100 0.238 0.000 0.896 241 G HN 0.832 nan 8.290 nan 0.000 0.436 242 A N 2.627 125.683 122.820 0.393 0.000 2.253 242 A HA 0.456 4.775 4.320 -0.000 0.000 0.316 242 A C -0.726 177.043 177.584 0.308 0.000 1.327 242 A CA -0.702 51.547 52.037 0.354 0.000 0.917 242 A CB 0.394 19.570 19.000 0.295 0.000 1.162 242 A HN 0.737 nan 8.150 nan 0.000 0.535 243 Y N 3.682 124.045 120.300 0.105 0.000 2.724 243 Y HA 0.338 4.888 4.550 -0.000 0.000 0.354 243 Y C 1.356 176.944 175.900 -0.521 0.000 1.270 243 Y CA -0.651 57.315 58.100 -0.222 0.000 1.902 243 Y CB -0.392 37.946 38.460 -0.202 0.000 1.981 243 Y HN 0.775 nan 8.280 nan 0.000 0.428 244 A N 1.901 124.197 122.820 -0.874 0.000 1.978 244 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 244 A C 2.254 179.128 177.584 -1.184 0.000 1.170 244 A CA 1.723 52.843 52.037 -1.528 0.000 0.636 244 A CB -0.437 18.025 19.000 -0.897 0.000 0.810 244 A HN 0.738 nan 8.150 nan 0.000 0.448 245 E N -0.392 119.146 120.200 -1.104 0.000 2.118 245 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 245 E C 1.982 178.023 176.600 -0.930 0.000 0.992 245 E CA 1.109 56.940 56.400 -0.949 0.000 0.804 245 E CB -0.414 28.772 29.700 -0.856 0.000 0.741 245 E HN 0.524 nan 8.360 nan 0.000 0.458 246 G N -0.056 107.944 108.800 -1.334 0.000 2.422 246 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 246 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 246 G C 1.260 175.995 174.900 -0.275 0.000 1.140 246 G CA 0.574 45.348 45.100 -0.543 0.000 0.775 246 G HN 0.554 nan 8.290 nan 0.000 0.545 247 G N -0.562 108.020 108.800 -0.363 0.000 2.203 247 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 247 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 247 G C 0.975 175.982 174.900 0.178 0.000 1.012 247 G CA 1.818 46.897 45.100 -0.035 0.000 0.749 247 G HN 1.467 nan 8.290 nan 0.000 0.512 248 T N -4.538 110.143 114.554 0.211 0.000 3.016 248 T HA 0.280 4.630 4.350 -0.000 0.000 0.271 248 T C 0.897 175.678 174.700 0.134 0.000 0.968 248 T CA 0.699 62.880 62.100 0.136 0.000 0.891 248 T CB 0.319 69.231 68.868 0.074 0.000 1.149 248 T HN 0.169 nan 8.240 nan 0.000 0.524 249 N N 1.162 120.010 118.700 0.247 0.000 2.328 249 N HA 0.250 4.990 4.740 -0.000 0.000 0.247 249 N C 1.353 176.881 175.510 0.030 0.000 1.165 249 N CA -0.193 52.946 53.050 0.148 0.000 0.873 249 N CB 0.220 38.825 38.487 0.197 0.000 1.125 249 N HN 0.454 nan 8.380 nan 0.000 0.513 250 Q N -0.023 119.610 119.800 -0.278 0.000 2.061 250 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 250 Q C 1.733 177.548 176.000 -0.309 0.000 0.984 250 Q CA 1.856 57.246 55.803 -0.688 0.000 0.846 250 Q CB -0.026 28.136 28.738 -0.961 0.000 0.902 250 Q HN 0.484 nan 8.270 nan 0.000 0.421 251 A N 1.052 123.755 122.820 -0.195 0.000 1.883 251 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 251 A C 1.868 179.395 177.584 -0.093 0.000 1.186 251 A CA 1.740 53.702 52.037 -0.126 0.000 0.624 251 A CB -0.737 18.206 19.000 -0.094 0.000 0.822 251 A HN 0.445 nan 8.150 nan 0.000 0.444 252 N N 0.290 118.943 118.700 -0.077 0.000 2.106 252 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 252 N C 1.213 176.692 175.510 -0.051 0.000 1.029 252 N CA 1.617 54.626 53.050 -0.069 0.000 0.848 252 N CB -0.498 37.957 38.487 -0.054 0.000 1.007 252 N HN 0.415 nan 8.380 nan 0.000 0.423 253 D N 0.471 120.864 120.400 -0.011 0.000 2.149 253 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 253 D C 2.059 178.376 176.300 0.029 0.000 0.990 253 D CA 0.483 54.513 54.000 0.050 0.000 0.839 253 D CB -0.317 40.566 40.800 0.137 0.000 0.948 253 D HN 0.013 nan 8.370 nan 0.000 0.460 254 V N 0.704 120.601 119.914 -0.028 0.000 2.427 254 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 254 V C 2.402 178.505 176.094 0.015 0.000 1.051 254 V CA 1.503 63.795 62.300 -0.014 0.000 1.048 254 V CB -0.299 31.489 31.823 -0.059 0.000 0.666 254 V HN 0.207 nan 8.190 nan 0.000 0.456 255 E N -0.185 120.007 120.200 -0.013 0.000 2.051 255 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 255 E C 2.235 178.854 176.600 0.033 0.000 0.991 255 E CA 1.622 58.016 56.400 -0.009 0.000 0.799 255 E CB -0.021 29.636 29.700 -0.072 0.000 0.748 255 E HN 0.442 nan 8.360 nan 0.000 0.449 256 V N 1.058 120.965 119.914 -0.012 0.000 2.407 256 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 256 V C 2.341 178.598 176.094 0.272 0.000 1.055 256 V CA 1.696 64.019 62.300 0.039 0.000 1.049 256 V CB -0.670 31.114 31.823 -0.065 0.000 0.662 256 V HN 0.352 nan 8.190 nan 0.000 0.455 257 A N 0.077 123.008 122.820 0.186 0.000 1.902 257 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 257 A C 2.241 179.936 177.584 0.184 0.000 1.181 257 A CA 1.950 54.102 52.037 0.192 0.000 0.623 257 A CB -0.364 18.716 19.000 0.135 0.000 0.818 257 A HN 0.579 nan 8.150 nan 0.000 0.443 258 K N -2.091 118.407 120.400 0.164 0.000 2.365 258 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 258 K C 0.364 177.079 176.600 0.192 0.000 1.042 258 K CA 0.152 56.523 56.287 0.141 0.000 0.987 258 K CB 0.003 32.563 32.500 0.101 0.000 0.779 258 K HN 0.663 nan 8.250 nan 0.000 0.484 259 W N 2.566 123.870 121.300 0.006 0.000 2.216 259 W HA 0.039 4.699 4.660 -0.000 0.000 0.326 259 W C -0.764 175.763 176.519 0.014 0.000 1.319 259 W CA 0.316 57.658 57.345 -0.006 0.000 1.213 259 W CB 0.691 30.123 29.460 -0.046 0.000 1.171 259 W HN -0.275 nan 8.180 nan 0.000 0.557 260 T N 9.167 123.473 114.554 -0.413 0.000 2.770 260 T HA 0.265 4.615 4.350 -0.000 0.000 0.297 260 T C -2.246 171.887 174.700 -0.946 0.000 0.997 260 T CA -1.102 60.647 62.100 -0.585 0.000 0.949 260 T CB 0.947 69.680 68.868 -0.226 0.000 0.941 260 T HN 0.219 nan 8.240 nan 0.000 0.457 261 P HA 0.036 nan 4.420 nan 0.000 0.270 261 P C 1.364 178.522 177.300 -0.236 0.000 1.221 261 P CA -0.121 62.514 63.100 -0.776 0.000 0.788 261 P CB 0.362 31.707 31.700 -0.592 0.000 0.904 262 T N -2.207 112.338 114.554 -0.015 0.000 2.962 262 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 262 T C 1.281 175.975 174.700 -0.010 0.000 1.088 262 T CA 1.194 63.302 62.100 0.013 0.000 1.127 262 T CB -0.637 68.270 68.868 0.065 0.000 0.883 262 T HN 0.256 nan 8.240 nan 0.000 0.493 263 Q N 1.225 121.016 119.800 -0.016 0.000 2.472 263 Q HA 0.472 4.811 4.340 -0.000 0.000 0.208 263 Q C 1.130 177.111 176.000 -0.031 0.000 0.958 263 Q CA 0.613 56.412 55.803 -0.006 0.000 0.932 263 Q CB 0.077 28.830 28.738 0.024 0.000 1.007 263 Q HN 0.838 nan 8.270 nan 0.000 0.508 264 G N -0.570 108.184 108.800 -0.077 0.000 2.408 264 G HA2 0.128 4.088 3.960 -0.000 0.000 0.682 264 G HA3 0.128 4.088 3.960 -0.000 0.000 0.682 264 G C -1.013 173.817 174.900 -0.117 0.000 1.303 264 G CA -0.837 44.216 45.100 -0.078 0.000 0.966 264 G HN 0.352 nan 8.290 nan 0.000 0.560 265 A N 0.308 123.079 122.820 -0.080 0.000 2.566 265 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 265 A C 1.070 178.632 177.584 -0.038 0.000 1.056 265 A CA 1.583 53.579 52.037 -0.070 0.000 0.757 265 A CB -0.256 18.733 19.000 -0.019 0.000 0.979 265 A HN 1.430 nan 8.150 nan 0.000 0.508 266 K N 2.513 122.884 120.400 -0.048 0.000 2.179 266 K HA 0.529 4.849 4.320 -0.000 0.000 0.238 266 K C 1.165 177.841 176.600 0.127 0.000 1.033 266 K CA -0.080 56.239 56.287 0.052 0.000 0.926 266 K CB 0.464 33.023 32.500 0.100 0.000 1.151 266 K HN 0.392 nan 8.250 nan 0.000 0.492 267 G N -0.725 108.197 108.800 0.202 0.000 2.402 267 G HA2 0.243 4.203 3.960 -0.000 0.000 0.216 267 G HA3 0.243 4.203 3.960 -0.000 0.000 0.216 267 G C 0.649 175.659 174.900 0.183 0.000 1.162 267 G CA 0.694 45.984 45.100 0.318 0.000 0.777 267 G HN 1.017 nan 8.290 nan 0.000 0.539 268 G N -1.237 107.656 108.800 0.155 0.000 2.347 268 G HA2 0.325 4.285 3.960 -0.000 0.000 0.224 268 G HA3 0.325 4.285 3.960 -0.000 0.000 0.224 268 G C -1.304 173.701 174.900 0.175 0.000 1.318 268 G CA -0.407 44.766 45.100 0.121 0.000 1.016 268 G HN 0.166 nan 8.290 nan 0.000 0.469 269 M N 0.323 120.008 119.600 0.140 0.000 2.518 269 M HA 0.710 5.190 4.480 -0.000 0.000 0.300 269 M C -0.442 175.959 176.300 0.168 0.000 1.175 269 M CA -0.626 54.791 55.300 0.195 0.000 0.890 269 M CB 1.578 34.307 32.600 0.216 0.000 1.710 269 M HN 0.908 nan 8.290 nan 0.000 0.453 270 M N 1.779 121.513 119.600 0.224 0.000 2.528 270 M HA 0.800 5.280 4.480 -0.000 0.000 0.321 270 M C -1.371 175.131 176.300 0.336 0.000 1.153 270 M CA -0.199 55.271 55.300 0.284 0.000 0.951 270 M CB 1.368 34.185 32.600 0.361 0.000 1.705 270 M HN 0.498 nan 8.290 nan 0.000 0.451 271 I N 2.636 123.426 120.570 0.366 0.000 2.389 271 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 271 I C -1.683 174.584 176.117 0.251 0.000 0.999 271 I CA -0.584 60.875 61.300 0.265 0.000 1.129 271 I CB 1.444 39.538 38.000 0.156 0.000 1.288 271 I HN 0.753 nan 8.210 nan 0.000 0.444 272 Y N 5.940 126.233 120.300 -0.012 0.000 2.478 272 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 272 Y C -0.252 175.417 175.900 -0.385 0.000 0.967 272 Y CA -0.163 57.795 58.100 -0.237 0.000 1.255 272 Y CB 1.301 39.498 38.460 -0.438 0.000 1.103 272 Y HN 0.470 nan 8.280 nan 0.000 0.497 273 T N 5.291 119.441 114.554 -0.674 0.000 2.887 273 T HA 0.124 4.474 4.350 -0.000 0.000 0.288 273 T C 0.395 174.913 174.700 -0.304 0.000 1.021 273 T CA -0.272 61.473 62.100 -0.591 0.000 1.000 273 T CB 0.984 69.352 68.868 -0.834 0.000 1.034 273 T HN 0.710 nan 8.240 nan 0.000 0.467 274 Y N 2.937 123.144 120.300 -0.156 0.000 2.181 274 Y HA -0.159 4.390 4.550 -0.000 0.000 0.288 274 Y C 2.463 178.203 175.900 -0.266 0.000 1.146 274 Y CA 1.992 60.027 58.100 -0.108 0.000 1.164 274 Y CB 0.277 38.792 38.460 0.091 0.000 0.982 274 Y HN 0.684 nan 8.280 nan 0.000 0.515 275 N N -1.351 117.314 118.700 -0.059 0.000 2.515 275 N HA -0.071 4.668 4.740 -0.000 0.000 0.185 275 N C 1.382 176.700 175.510 -0.319 0.000 1.109 275 N CA 1.089 54.009 53.050 -0.216 0.000 0.903 275 N CB -0.443 37.923 38.487 -0.202 0.000 0.969 275 N HN 0.150 nan 8.380 nan 0.000 0.450 276 S N 0.235 115.719 115.700 -0.359 0.000 2.414 276 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 276 S C 0.377 174.769 174.600 -0.347 0.000 1.022 276 S CA 0.350 58.333 58.200 -0.361 0.000 0.958 276 S CB -0.258 62.674 63.200 -0.446 0.000 0.797 276 S HN 0.680 nan 8.310 nan 0.000 0.493 277 N N -0.003 118.464 118.700 -0.388 0.000 2.932 277 N HA 0.174 4.914 4.740 -0.000 0.000 0.242 277 N C 0.151 175.451 175.510 -0.349 0.000 1.351 277 N CA -0.124 52.732 53.050 -0.322 0.000 0.785 277 N CB 0.790 39.078 38.487 -0.331 0.000 1.501 277 N HN -0.174 nan 8.380 nan 0.000 0.584 278 V N 1.169 120.860 119.914 -0.372 0.000 2.407 278 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 278 V C 2.223 178.180 176.094 -0.229 0.000 1.055 278 V CA 2.094 64.155 62.300 -0.399 0.000 1.049 278 V CB -0.358 31.175 31.823 -0.483 0.000 0.662 278 V HN 0.711 nan 8.190 nan 0.000 0.455 279 S N -1.128 114.490 115.700 -0.136 0.000 2.368 279 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 279 S C 2.014 176.584 174.600 -0.051 0.000 1.030 279 S CA 1.746 59.905 58.200 -0.069 0.000 0.999 279 S CB -0.428 62.743 63.200 -0.048 0.000 0.844 279 S HN 0.642 nan 8.310 nan 0.000 0.459 280 Y N 2.197 122.372 120.300 -0.208 0.000 2.128 280 Y HA -0.055 4.495 4.550 0.000 0.000 0.284 280 Y C 2.499 178.245 175.900 -0.257 0.000 1.154 280 Y CA 1.268 59.247 58.100 -0.202 0.000 1.149 280 Y CB -1.150 37.179 38.460 -0.218 0.000 0.976 280 Y HN 0.309 nan 8.280 nan 0.000 0.505 281 A N 0.237 122.968 122.820 -0.149 0.000 1.883 281 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 281 A C 2.102 179.474 177.584 -0.355 0.000 1.186 281 A CA 2.142 53.850 52.037 -0.547 0.000 0.624 281 A CB -1.157 16.881 19.000 -1.603 0.000 0.822 281 A HN 0.716 nan 8.150 nan 0.000 0.444 282 N N -0.065 118.516 118.700 -0.198 0.000 2.149 282 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 282 N C 1.962 177.487 175.510 0.026 0.000 1.019 282 N CA 1.015 54.089 53.050 0.040 0.000 0.857 282 N CB -0.250 38.273 38.487 0.060 0.000 0.997 282 N HN 0.526 nan 8.380 nan 0.000 0.426 283 A N 0.755 123.557 122.820 -0.029 0.000 1.902 283 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 283 A C 2.397 179.970 177.584 -0.017 0.000 1.181 283 A CA 1.167 53.178 52.037 -0.042 0.000 0.623 283 A CB -0.699 18.229 19.000 -0.119 0.000 0.818 283 A HN 0.101 nan 8.150 nan 0.000 0.443 284 V N 0.267 120.179 119.914 -0.004 0.000 2.358 284 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 284 V C 2.650 178.797 176.094 0.089 0.000 1.047 284 V CA 2.131 64.461 62.300 0.050 0.000 1.035 284 V CB -0.849 31.037 31.823 0.106 0.000 0.658 284 V HN 0.682 nan 8.190 nan 0.000 0.452 285 R N 0.325 120.892 120.500 0.112 0.000 2.083 285 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 285 R C 2.011 178.378 176.300 0.112 0.000 1.137 285 R CA 2.338 58.532 56.100 0.158 0.000 0.951 285 R CB -0.492 29.956 30.300 0.247 0.000 0.851 285 R HN 0.474 nan 8.270 nan 0.000 0.434 286 D N 0.369 120.821 120.400 0.087 0.000 2.123 286 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 286 D C 1.770 178.105 176.300 0.057 0.000 0.992 286 D CA 1.630 55.669 54.000 0.065 0.000 0.833 286 D CB -0.324 40.503 40.800 0.045 0.000 0.954 286 D HN 0.425 nan 8.370 nan 0.000 0.455 287 A N 0.427 123.279 122.820 0.053 0.000 1.902 287 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 287 A C 2.390 180.018 177.584 0.074 0.000 1.181 287 A CA 1.214 53.284 52.037 0.055 0.000 0.623 287 A CB -0.748 18.280 19.000 0.047 0.000 0.818 287 A HN 0.200 nan 8.150 nan 0.000 0.443 288 V N -0.502 119.465 119.914 0.089 0.000 2.871 288 V HA -0.009 4.111 4.120 -0.000 0.000 0.256 288 V C 0.786 176.928 176.094 0.080 0.000 1.082 288 V CA 1.132 63.491 62.300 0.097 0.000 1.105 288 V CB -0.492 31.400 31.823 0.115 0.000 0.713 288 V HN 0.326 nan 8.190 nan 0.000 0.473 289 K N 0.000 120.444 120.400 0.074 0.000 2.780 289 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 289 K CA 0.000 56.325 56.287 0.063 0.000 0.838 289 K CB 0.000 32.539 32.500 0.066 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543