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 2aag_1_E DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.528 177.300 0.381 0.000 1.155 1 P CA 0.000 63.197 63.100 0.161 0.000 0.800 1 P CB 0.000 31.829 31.700 0.215 0.000 0.726 2 L N 0.814 122.322 121.223 0.475 0.000 2.362 2 L HA 0.662 5.002 4.340 -0.001 0.000 0.275 2 L C -1.720 175.317 176.870 0.279 0.000 0.998 2 L CA -0.526 54.577 54.840 0.438 0.000 0.820 2 L CB 1.282 43.609 42.059 0.448 0.000 1.270 2 L HN 0.308 nan 8.230 nan 0.000 0.415 3 L N 5.232 126.599 121.223 0.240 0.000 2.325 3 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 3 L C -0.381 176.507 176.870 0.031 0.000 1.004 3 L CA -0.689 54.194 54.840 0.072 0.000 0.823 3 L CB 1.527 43.632 42.059 0.076 0.000 1.236 3 L HN 0.608 nan 8.230 nan 0.000 0.415 4 K N 3.957 124.295 120.400 -0.103 0.000 2.307 4 K HA 0.560 4.879 4.320 -0.001 0.000 0.263 4 K C -1.282 175.220 176.600 -0.163 0.000 0.973 4 K CA -0.443 55.837 56.287 -0.012 0.000 0.846 4 K CB 1.706 34.223 32.500 0.028 0.000 1.100 4 K HN 0.193 nan 8.250 nan 0.000 0.438 5 F N 1.644 121.631 119.950 0.063 0.000 2.420 5 F HA 0.260 4.787 4.527 -0.001 0.000 0.342 5 F C 0.382 176.197 175.800 0.024 0.000 1.113 5 F CA -0.639 57.385 58.000 0.041 0.000 1.059 5 F CB 1.265 40.285 39.000 0.035 0.000 1.128 5 F HN 0.332 nan 8.300 nan 0.000 0.475 6 D N 5.180 125.667 120.400 0.144 0.000 2.408 6 D HA 0.513 5.152 4.640 -0.001 0.000 0.243 6 D C -0.676 175.626 176.300 0.003 0.000 1.075 6 D CA -0.195 53.864 54.000 0.099 0.000 0.832 6 D CB 2.191 42.989 40.800 -0.003 0.000 1.162 6 D HN 0.496 nan 8.370 nan 0.000 0.515 7 L N -1.611 119.620 121.223 0.013 0.000 2.359 7 L HA 0.665 5.005 4.340 -0.001 0.000 0.256 7 L C -0.970 175.831 176.870 -0.115 0.000 1.026 7 L CA -1.055 53.743 54.840 -0.069 0.000 0.828 7 L CB 1.355 43.425 42.059 0.017 0.000 1.406 7 L HN -0.040 nan 8.230 nan 0.000 0.413 8 F N 0.334 120.322 119.950 0.062 0.000 2.418 8 F HA 0.405 4.931 4.527 -0.001 0.000 0.341 8 F C 0.281 176.093 175.800 0.020 0.000 1.120 8 F CA 0.129 58.168 58.000 0.066 0.000 1.232 8 F CB 0.205 39.258 39.000 0.088 0.000 1.175 8 F HN 0.301 nan 8.300 nan 0.000 0.569 9 Y N 0.820 121.290 120.300 0.284 0.000 2.788 9 Y HA 0.281 4.831 4.550 0.000 0.000 0.341 9 Y C 1.282 177.262 175.900 0.133 0.000 1.258 9 Y CA 1.314 59.508 58.100 0.156 0.000 1.503 9 Y CB 0.094 38.623 38.460 0.114 0.000 1.325 9 Y HN 0.735 nan 8.280 nan 0.000 0.614 10 G N 1.567 110.533 108.800 0.278 0.000 3.302 10 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.216 10 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.216 10 G C 0.054 175.022 174.900 0.114 0.000 1.008 10 G CA -0.788 44.412 45.100 0.167 0.000 0.852 10 G HN 0.472 nan 8.290 nan 0.000 0.485 11 R N 1.796 122.359 120.500 0.106 0.000 2.539 11 R HA 0.524 4.863 4.340 -0.001 0.000 0.275 11 R C 0.994 177.329 176.300 0.058 0.000 1.077 11 R CA 0.447 56.585 56.100 0.064 0.000 1.097 11 R CB 0.666 30.991 30.300 0.041 0.000 1.018 11 R HN 0.360 nan 8.270 nan 0.000 0.483 12 T N -1.757 112.819 114.554 0.037 0.000 2.788 12 T HA 0.037 4.387 4.350 -0.001 0.000 0.287 12 T C 0.657 175.366 174.700 0.016 0.000 1.007 12 T CA -0.746 61.371 62.100 0.028 0.000 1.005 12 T CB 0.755 69.634 68.868 0.018 0.000 1.012 12 T HN 0.399 nan 8.240 nan 0.000 0.530 13 D N 0.716 121.123 120.400 0.012 0.000 2.178 13 D HA 0.026 4.665 4.640 -0.001 0.000 0.201 13 D C 2.300 178.592 176.300 -0.014 0.000 0.980 13 D CA 1.508 55.508 54.000 -0.001 0.000 0.842 13 D CB -0.658 40.144 40.800 0.002 0.000 0.948 13 D HN 0.734 nan 8.370 nan 0.000 0.472 14 A N 0.365 123.180 122.820 -0.009 0.000 1.933 14 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 14 A C 2.069 179.641 177.584 -0.021 0.000 1.175 14 A CA 1.428 53.456 52.037 -0.015 0.000 0.628 14 A CB -0.510 18.485 19.000 -0.009 0.000 0.814 14 A HN 0.235 nan 8.150 nan 0.000 0.444 15 Q N -0.761 119.030 119.800 -0.015 0.000 2.123 15 Q HA -0.008 4.331 4.340 -0.001 0.000 0.199 15 Q C 1.995 177.971 176.000 -0.039 0.000 0.966 15 Q CA 1.194 56.986 55.803 -0.018 0.000 0.845 15 Q CB -0.238 28.499 28.738 -0.002 0.000 0.907 15 Q HN 0.734 nan 8.270 nan 0.000 0.439 16 I N 0.970 121.513 120.570 -0.045 0.000 2.179 16 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 16 I C 2.492 178.538 176.117 -0.118 0.000 1.088 16 I CA 1.210 62.458 61.300 -0.087 0.000 1.357 16 I CB -0.214 37.742 38.000 -0.073 0.000 1.051 16 I HN 0.137 nan 8.210 nan 0.000 0.409 17 K N 0.979 121.330 120.400 -0.083 0.000 2.103 17 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 17 K C 2.308 178.861 176.600 -0.078 0.000 1.048 17 K CA 1.833 58.071 56.287 -0.082 0.000 0.930 17 K CB -0.156 32.312 32.500 -0.053 0.000 0.716 17 K HN 0.398 nan 8.250 nan 0.000 0.444 18 S N 1.697 117.360 115.700 -0.060 0.000 2.368 18 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 18 S C 1.930 176.496 174.600 -0.056 0.000 1.029 18 S CA 1.143 59.316 58.200 -0.044 0.000 0.988 18 S CB -0.478 62.705 63.200 -0.028 0.000 0.838 18 S HN 0.353 nan 8.310 nan 0.000 0.462 19 L N 0.654 121.825 121.223 -0.087 0.000 2.012 19 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 19 L C 2.311 179.069 176.870 -0.186 0.000 1.073 19 L CA 1.446 56.214 54.840 -0.119 0.000 0.748 19 L CB -0.363 41.597 42.059 -0.164 0.000 0.891 19 L HN 0.482 nan 8.230 nan 0.000 0.431 20 L N -0.370 120.689 121.223 -0.273 0.000 2.046 20 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 20 L C 2.312 179.153 176.870 -0.049 0.000 1.077 20 L CA 1.347 56.013 54.840 -0.290 0.000 0.747 20 L CB -0.762 41.137 42.059 -0.266 0.000 0.896 20 L HN 0.310 nan 8.230 nan 0.000 0.432 21 D N 0.290 120.671 120.400 -0.032 0.000 2.117 21 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 21 D C 2.208 178.553 176.300 0.076 0.000 0.987 21 D CA 1.578 55.599 54.000 0.035 0.000 0.829 21 D CB -0.046 40.758 40.800 0.007 0.000 0.961 21 D HN 0.305 nan 8.370 nan 0.000 0.460 22 A N 0.789 123.634 122.820 0.041 0.000 1.898 22 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 22 A C 2.276 179.915 177.584 0.091 0.000 1.181 22 A CA 1.977 54.042 52.037 0.046 0.000 0.620 22 A CB -0.660 18.352 19.000 0.021 0.000 0.819 22 A HN 0.224 nan 8.150 nan 0.000 0.442 23 A N -0.952 121.958 122.820 0.149 0.000 1.930 23 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 23 A C 2.029 179.780 177.584 0.279 0.000 1.175 23 A CA 2.062 54.263 52.037 0.273 0.000 0.627 23 A CB -0.819 18.496 19.000 0.525 0.000 0.815 23 A HN 0.735 nan 8.150 nan 0.000 0.443 24 H N -0.244 118.911 119.070 0.142 0.000 2.357 24 H HA -0.006 4.549 4.556 -0.001 0.000 0.301 24 H C 2.156 177.509 175.328 0.041 0.000 1.082 24 H CA 1.866 57.965 56.048 0.085 0.000 1.342 24 H CB -0.642 29.144 29.762 0.040 0.000 1.389 24 H HN 0.310 nan 8.280 nan 0.000 0.511 25 G N -0.048 108.729 108.800 -0.038 0.000 2.418 25 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 25 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 25 G C 1.934 176.781 174.900 -0.088 0.000 1.158 25 G CA 1.040 46.080 45.100 -0.101 0.000 0.771 25 G HN 0.624 nan 8.290 nan 0.000 0.545 26 A N 0.472 123.294 122.820 0.003 0.000 1.902 26 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 26 A C 2.311 179.919 177.584 0.041 0.000 1.181 26 A CA 2.034 54.104 52.037 0.055 0.000 0.623 26 A CB -0.412 18.646 19.000 0.097 0.000 0.818 26 A HN 0.354 nan 8.150 nan 0.000 0.443 27 M N 0.109 119.684 119.600 -0.042 0.000 2.086 27 M HA -0.111 4.368 4.480 -0.001 0.000 0.261 27 M C 2.052 178.071 176.300 -0.469 0.000 1.067 27 M CA 1.929 56.907 55.300 -0.537 0.000 1.116 27 M CB -0.759 31.554 32.600 -0.479 0.000 1.348 27 M HN 0.229 nan 8.290 nan 0.000 0.407 28 V N 1.124 120.825 119.914 -0.354 0.000 2.343 28 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 28 V C 1.960 177.965 176.094 -0.149 0.000 1.051 28 V CA 2.098 64.242 62.300 -0.260 0.000 1.036 28 V CB -0.994 30.630 31.823 -0.333 0.000 0.654 28 V HN 0.387 nan 8.190 nan 0.000 0.451 29 D N 0.342 120.662 120.400 -0.134 0.000 2.117 29 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 29 D C 2.191 178.461 176.300 -0.050 0.000 0.987 29 D CA 1.707 55.665 54.000 -0.070 0.000 0.829 29 D CB -0.292 40.477 40.800 -0.050 0.000 0.961 29 D HN 0.449 nan 8.370 nan 0.000 0.460 30 A N -0.118 122.646 122.820 -0.094 0.000 1.898 30 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 30 A C 1.683 179.347 177.584 0.134 0.000 1.183 30 A CA 0.843 52.857 52.037 -0.040 0.000 0.622 30 A CB -0.428 18.498 19.000 -0.123 0.000 0.824 30 A HN 0.126 nan 8.150 nan 0.000 0.444 31 F N -1.148 118.738 119.950 -0.108 0.000 2.714 31 F HA 0.326 4.852 4.527 -0.001 0.000 0.294 31 F C 1.959 177.699 175.800 -0.099 0.000 1.120 31 F CA -0.037 57.887 58.000 -0.127 0.000 1.398 31 F CB -0.716 38.172 39.000 -0.186 0.000 1.120 31 F HN 0.377 nan 8.300 nan 0.000 0.589 32 G N 1.201 110.051 108.800 0.084 0.000 2.147 32 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 32 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 32 G C 0.280 175.188 174.900 0.013 0.000 1.005 32 G CA 0.277 45.393 45.100 0.027 0.000 0.713 32 G HN 0.455 nan 8.290 nan 0.000 0.515 33 V N -2.568 117.358 119.914 0.020 0.000 3.214 33 V HA 0.795 4.914 4.120 -0.001 0.000 0.306 33 V C -1.165 174.922 176.094 -0.012 0.000 1.078 33 V CA -2.101 60.203 62.300 0.007 0.000 1.077 33 V CB 0.629 32.468 31.823 0.026 0.000 1.121 33 V HN 0.097 nan 8.190 nan 0.000 0.468 34 P HA 0.241 nan 4.420 nan 0.000 0.269 34 P C 0.633 177.934 177.300 0.002 0.000 1.209 34 P CA 0.436 63.528 63.100 -0.014 0.000 0.776 34 P CB 0.700 32.385 31.700 -0.026 0.000 0.876 35 A N 3.218 126.044 122.820 0.009 0.000 2.024 35 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 35 A C 1.352 179.020 177.584 0.141 0.000 1.164 35 A CA 1.821 53.898 52.037 0.066 0.000 0.643 35 A CB -1.127 17.900 19.000 0.045 0.000 0.806 35 A HN 0.716 nan 8.150 nan 0.000 0.451 36 N N -0.446 118.268 118.700 0.022 0.000 2.268 36 N HA 0.050 4.789 4.740 -0.001 0.000 0.204 36 N C -0.331 175.103 175.510 -0.127 0.000 1.124 36 N CA 0.285 53.299 53.050 -0.060 0.000 0.838 36 N CB -0.258 38.183 38.487 -0.077 0.000 0.994 36 N HN 0.230 nan 8.380 nan 0.000 0.489 37 D N 1.147 121.526 120.400 -0.035 0.000 2.619 37 D HA 0.088 4.727 4.640 -0.001 0.000 0.224 37 D C -0.757 175.547 176.300 0.007 0.000 1.133 37 D CA -0.176 53.812 54.000 -0.020 0.000 1.017 37 D CB -0.184 40.635 40.800 0.030 0.000 1.077 37 D HN 0.206 nan 8.370 nan 0.000 0.503 38 R N 2.948 123.185 120.500 -0.438 0.000 2.422 38 R HA 0.324 4.663 4.340 -0.001 0.000 0.307 38 R C -1.616 174.232 176.300 -0.754 0.000 1.004 38 R CA -0.657 55.167 56.100 -0.460 0.000 0.882 38 R CB 0.389 30.294 30.300 -0.659 0.000 1.164 38 R HN 0.105 nan 8.270 nan 0.000 0.489 39 Y N 2.581 122.943 120.300 0.104 0.000 2.317 39 Y HA 0.327 4.876 4.550 -0.001 0.000 0.325 39 Y C -0.624 175.389 175.900 0.188 0.000 1.066 39 Y CA -0.659 57.536 58.100 0.157 0.000 1.203 39 Y CB 2.201 40.811 38.460 0.251 0.000 1.127 39 Y HN 0.404 nan 8.280 nan 0.000 0.451 40 Q N 1.809 121.760 119.800 0.251 0.000 2.331 40 Q HA 0.687 5.027 4.340 -0.001 0.000 0.272 40 Q C -0.882 175.264 176.000 0.244 0.000 1.062 40 Q CA -1.043 54.938 55.803 0.297 0.000 0.806 40 Q CB 3.252 32.155 28.738 0.275 0.000 1.312 40 Q HN 0.680 nan 8.270 nan 0.000 0.431 41 T N -2.008 112.720 114.554 0.289 0.000 2.916 41 T HA 0.793 5.143 4.350 -0.001 0.000 0.292 41 T C -0.626 174.232 174.700 0.263 0.000 1.055 41 T CA -0.711 61.512 62.100 0.204 0.000 1.009 41 T CB 1.545 70.503 68.868 0.150 0.000 1.118 41 T HN 0.269 nan 8.240 nan 0.000 0.497 42 V N 1.741 121.742 119.914 0.145 0.000 2.638 42 V HA 0.631 4.750 4.120 -0.001 0.000 0.306 42 V C -0.447 175.668 176.094 0.034 0.000 1.052 42 V CA -0.773 61.598 62.300 0.118 0.000 0.885 42 V CB 2.191 34.022 31.823 0.013 0.000 0.999 42 V HN 1.120 nan 8.190 nan 0.000 0.424 43 S N 4.386 120.097 115.700 0.018 0.000 2.478 43 S HA 0.545 5.014 4.470 -0.001 0.000 0.312 43 S C -0.671 173.774 174.600 -0.259 0.000 1.094 43 S CA -0.733 57.392 58.200 -0.124 0.000 1.081 43 S CB 1.425 64.565 63.200 -0.101 0.000 1.007 43 S HN 0.730 nan 8.310 nan 0.000 0.475 44 Q N 1.943 121.468 119.800 -0.460 0.000 2.256 44 Q HA 0.457 4.797 4.340 -0.001 0.000 0.257 44 Q C -1.102 174.385 176.000 -0.853 0.000 0.936 44 Q CA -0.526 54.882 55.803 -0.658 0.000 0.903 44 Q CB 1.277 29.409 28.738 -1.011 0.000 1.263 44 Q HN 0.658 nan 8.270 nan 0.000 0.440 45 H N 0.130 118.981 119.070 -0.365 0.000 2.622 45 H HA 0.379 4.935 4.556 -0.001 0.000 0.363 45 H C -0.573 174.954 175.328 0.331 0.000 1.151 45 H CA -0.766 55.267 56.048 -0.025 0.000 1.184 45 H CB 1.404 31.120 29.762 -0.076 0.000 1.643 45 H HN 0.338 nan 8.280 nan 0.000 0.531 46 R N 2.307 123.122 120.500 0.525 0.000 2.679 46 R HA 0.050 4.390 4.340 -0.001 0.000 0.269 46 R C -1.562 175.009 176.300 0.453 0.000 1.076 46 R CA -1.368 55.013 56.100 0.469 0.000 1.160 46 R CB 0.106 30.584 30.300 0.297 0.000 1.054 46 R HN 0.509 nan 8.270 nan 0.000 0.507 47 P HA -0.178 nan 4.420 nan 0.000 0.217 47 P C 0.963 178.359 177.300 0.160 0.000 1.151 47 P CA 1.482 64.590 63.100 0.015 0.000 0.849 47 P CB 0.044 31.684 31.700 -0.100 0.000 0.787 48 G N -0.865 108.027 108.800 0.155 0.000 2.708 48 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.210 48 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.210 48 G C 1.036 176.039 174.900 0.172 0.000 1.141 48 G CA 0.350 45.533 45.100 0.140 0.000 0.788 48 G HN 0.340 nan 8.290 nan 0.000 0.531 49 E N -1.030 119.323 120.200 0.255 0.000 2.601 49 E HA 0.304 4.653 4.350 -0.001 0.000 0.219 49 E C 0.143 176.775 176.600 0.053 0.000 0.964 49 E CA -0.062 56.458 56.400 0.201 0.000 1.050 49 E CB 0.608 30.500 29.700 0.319 0.000 1.068 49 E HN 0.290 nan 8.360 nan 0.000 0.496 50 M N 1.197 120.856 119.600 0.098 0.000 2.433 50 M HA 0.395 4.874 4.480 -0.001 0.000 0.290 50 M C -1.403 174.959 176.300 0.103 0.000 1.173 50 M CA -0.810 54.435 55.300 -0.092 0.000 0.905 50 M CB 3.178 35.480 32.600 -0.496 0.000 1.692 50 M HN -0.288 nan 8.290 nan 0.000 0.462 51 V N 4.482 124.414 119.914 0.031 0.000 2.482 51 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 51 V C -1.002 175.111 176.094 0.033 0.000 1.026 51 V CA -0.462 61.880 62.300 0.069 0.000 0.856 51 V CB 2.071 33.922 31.823 0.047 0.000 1.001 51 V HN 0.712 nan 8.190 nan 0.000 0.424 52 L N 5.146 126.404 121.223 0.059 0.000 2.427 52 L HA 0.550 4.889 4.340 -0.001 0.000 0.264 52 L C 0.334 177.237 176.870 0.055 0.000 0.989 52 L CA -0.182 54.679 54.840 0.036 0.000 0.865 52 L CB 1.855 43.930 42.059 0.026 0.000 1.209 52 L HN 0.619 nan 8.230 nan 0.000 0.430 53 E N 1.460 121.683 120.200 0.039 0.000 4.138 53 E HA 0.205 4.554 4.350 -0.001 0.000 0.369 53 E C -0.363 176.264 176.600 0.045 0.000 0.995 53 E CA -0.287 56.135 56.400 0.037 0.000 2.264 53 E CB 0.777 30.488 29.700 0.018 0.000 1.876 53 E HN 0.655 nan 8.360 nan 0.000 0.697 54 D N -1.803 118.605 120.400 0.013 0.000 2.530 54 D HA 0.029 4.669 4.640 -0.001 0.000 0.253 54 D C -0.457 175.791 176.300 -0.086 0.000 1.338 54 D CA 0.021 54.018 54.000 -0.005 0.000 0.806 54 D CB 0.040 40.815 40.800 -0.042 0.000 1.160 54 D HN 0.352 nan 8.370 nan 0.000 0.514 55 T N 0.636 115.157 114.554 -0.055 0.000 3.996 55 T HA -0.083 4.266 4.350 -0.001 0.000 0.348 55 T C 1.296 175.935 174.700 -0.101 0.000 0.757 55 T CA 1.278 63.340 62.100 -0.064 0.000 1.898 55 T CB -2.082 66.755 68.868 -0.051 0.000 1.861 55 T HN 1.221 nan 8.240 nan 0.000 0.821 56 G N -0.203 108.532 108.800 -0.109 0.000 2.203 56 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.263 56 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.263 56 G C 0.693 175.478 174.900 -0.193 0.000 1.012 56 G CA 0.578 45.606 45.100 -0.120 0.000 0.749 56 G HN 0.707 nan 8.290 nan 0.000 0.512 57 L N -0.250 120.768 121.223 -0.341 0.000 2.554 57 L HA 0.362 4.702 4.340 -0.001 0.000 0.226 57 L C 2.110 178.637 176.870 -0.571 0.000 1.137 57 L CA 0.772 55.285 54.840 -0.544 0.000 0.863 57 L CB -0.037 41.459 42.059 -0.938 0.000 0.985 57 L HN 0.982 nan 8.230 nan 0.000 0.451 58 G N -0.848 107.729 108.800 -0.372 0.000 2.204 58 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 58 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 58 G C -0.438 174.460 174.900 -0.003 0.000 1.062 58 G CA -0.549 44.456 45.100 -0.157 0.000 0.798 58 G HN 0.132 nan 8.290 nan 0.000 0.496 59 Y N -0.415 119.883 120.300 -0.003 0.000 2.328 59 Y HA 0.540 5.089 4.550 -0.001 0.000 0.337 59 Y C 1.327 177.229 175.900 0.004 0.000 1.008 59 Y CA -0.994 57.105 58.100 -0.001 0.000 1.129 59 Y CB 1.669 40.124 38.460 -0.007 0.000 1.185 59 Y HN 1.099 nan 8.280 nan 0.000 0.476 60 G N 2.606 111.495 108.800 0.148 0.000 2.141 60 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.231 60 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.231 60 G C -0.110 174.842 174.900 0.087 0.000 0.984 60 G CA -0.719 44.450 45.100 0.114 0.000 0.660 60 G HN 0.509 nan 8.290 nan 0.000 0.525 61 R N 0.958 121.513 120.500 0.091 0.000 2.221 61 R HA 0.589 4.928 4.340 -0.001 0.000 0.327 61 R C 0.477 176.824 176.300 0.079 0.000 1.033 61 R CA 0.339 56.492 56.100 0.088 0.000 0.887 61 R CB 1.467 31.830 30.300 0.105 0.000 1.057 61 R HN 0.547 nan 8.270 nan 0.000 0.455 62 S N 0.457 116.207 115.700 0.083 0.000 2.766 62 S HA 0.144 4.613 4.470 -0.001 0.000 0.307 62 S C 1.260 175.926 174.600 0.110 0.000 1.121 62 S CA -0.336 57.905 58.200 0.069 0.000 0.980 62 S CB 1.544 64.774 63.200 0.050 0.000 1.159 62 S HN 0.597 nan 8.310 nan 0.000 0.546 63 S N -0.022 115.708 115.700 0.050 0.000 2.465 63 S HA -0.043 4.426 4.470 -0.001 0.000 0.241 63 S C 1.625 176.379 174.600 0.257 0.000 1.000 63 S CA 0.700 58.938 58.200 0.064 0.000 0.964 63 S CB -1.040 62.118 63.200 -0.070 0.000 0.763 63 S HN 1.190 nan 8.310 nan 0.000 0.512 64 A N 0.959 123.877 122.820 0.164 0.000 2.238 64 A HA 0.419 4.739 4.320 -0.001 0.000 0.208 64 A C 0.940 178.607 177.584 0.138 0.000 1.177 64 A CA 0.145 52.267 52.037 0.141 0.000 0.804 64 A CB -0.616 18.433 19.000 0.081 0.000 0.823 64 A HN 0.560 nan 8.150 nan 0.000 0.482 65 V N 0.869 120.889 119.914 0.177 0.000 2.788 65 V HA 0.227 4.346 4.120 -0.001 0.000 0.307 65 V C -0.268 175.859 176.094 0.055 0.000 1.069 65 V CA 0.499 62.864 62.300 0.109 0.000 1.173 65 V CB 1.078 32.980 31.823 0.132 0.000 0.925 65 V HN 0.176 nan 8.190 nan 0.000 0.492 66 V N 7.738 127.674 119.914 0.036 0.000 2.409 66 V HA 0.431 4.551 4.120 -0.001 0.000 0.291 66 V C -0.277 175.826 176.094 0.015 0.000 1.020 66 V CA -0.635 61.696 62.300 0.052 0.000 0.848 66 V CB 1.284 33.179 31.823 0.121 0.000 0.990 66 V HN 0.840 nan 8.190 nan 0.000 0.430 67 L N 6.444 127.658 121.223 -0.014 0.000 2.296 67 L HA 0.738 5.077 4.340 -0.001 0.000 0.286 67 L C -0.941 175.897 176.870 -0.053 0.000 1.023 67 L CA -0.313 54.499 54.840 -0.046 0.000 0.812 67 L CB 1.431 43.436 42.059 -0.090 0.000 1.223 67 L HN 0.624 nan 8.230 nan 0.000 0.421 68 L N 4.822 125.988 121.223 -0.095 0.000 2.325 68 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 68 L C -0.502 176.297 176.870 -0.119 0.000 1.004 68 L CA 0.259 54.963 54.840 -0.226 0.000 0.823 68 L CB 1.751 43.668 42.059 -0.236 0.000 1.236 68 L HN 0.712 nan 8.230 nan 0.000 0.415 69 T N 4.575 119.055 114.554 -0.124 0.000 2.794 69 T HA 0.653 5.002 4.350 -0.001 0.000 0.280 69 T C -0.666 174.030 174.700 -0.007 0.000 0.987 69 T CA -0.337 61.742 62.100 -0.034 0.000 0.993 69 T CB 1.361 70.217 68.868 -0.019 0.000 0.939 69 T HN 0.361 nan 8.240 nan 0.000 0.449 70 V N 4.992 124.948 119.914 0.071 0.000 2.495 70 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 70 V C -0.271 175.908 176.094 0.142 0.000 1.031 70 V CA -0.853 61.519 62.300 0.120 0.000 0.871 70 V CB 1.648 33.582 31.823 0.186 0.000 0.988 70 V HN 0.784 nan 8.190 nan 0.000 0.432 71 I N 3.571 124.255 120.570 0.191 0.000 2.378 71 I HA 0.673 4.842 4.170 -0.001 0.000 0.291 71 I C -0.038 176.318 176.117 0.398 0.000 0.992 71 I CA -0.002 61.431 61.300 0.221 0.000 1.154 71 I CB 1.851 39.931 38.000 0.134 0.000 1.315 71 I HN 0.656 nan 8.210 nan 0.000 0.448 72 S N 5.563 121.464 115.700 0.334 0.000 2.537 72 S HA 0.513 4.982 4.470 -0.001 0.000 0.270 72 S C -0.516 174.205 174.600 0.202 0.000 1.142 72 S CA -0.840 57.518 58.200 0.263 0.000 0.870 72 S CB 1.610 64.815 63.200 0.008 0.000 1.112 72 S HN 0.577 nan 8.310 nan 0.000 0.466 73 R N 1.566 122.137 120.500 0.119 0.000 2.861 73 R HA 0.221 4.561 4.340 -0.001 0.000 0.268 73 R C -2.399 173.823 176.300 -0.130 0.000 1.027 73 R CA -1.052 55.037 56.100 -0.019 0.000 1.163 73 R CB -0.355 29.819 30.300 -0.210 0.000 1.060 73 R HN 0.422 nan 8.270 nan 0.000 0.483 74 P HA 0.029 nan 4.420 nan 0.000 0.268 74 P C -0.706 176.459 177.300 -0.224 0.000 1.205 74 P CA 0.518 63.533 63.100 -0.140 0.000 0.771 74 P CB 0.665 32.305 31.700 -0.099 0.000 0.858 75 R N 1.054 121.402 120.500 -0.253 0.000 2.854 75 R HA 0.489 4.828 4.340 -0.001 0.000 0.271 75 R C 0.068 176.264 176.300 -0.174 0.000 0.996 75 R CA -0.822 55.085 56.100 -0.321 0.000 0.961 75 R CB 1.389 31.320 30.300 -0.617 0.000 1.182 75 R HN 0.516 nan 8.270 nan 0.000 0.479 76 S N -0.710 114.912 115.700 -0.130 0.000 2.592 76 S HA 0.031 4.500 4.470 -0.001 0.000 0.271 76 S C 1.134 175.709 174.600 -0.041 0.000 1.326 76 S CA -0.477 57.684 58.200 -0.066 0.000 1.024 76 S CB 1.371 64.545 63.200 -0.043 0.000 0.921 76 S HN 0.707 nan 8.310 nan 0.000 0.527 77 E N 1.180 121.371 120.200 -0.015 0.000 2.114 77 E HA -0.275 4.074 4.350 -0.001 0.000 0.199 77 E C 1.702 178.310 176.600 0.013 0.000 1.008 77 E CA 1.943 58.350 56.400 0.011 0.000 0.810 77 E CB -0.178 29.536 29.700 0.022 0.000 0.739 77 E HN 0.872 nan 8.360 nan 0.000 0.456 78 E N -0.135 120.070 120.200 0.009 0.000 2.110 78 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 78 E C 2.264 178.879 176.600 0.025 0.000 0.988 78 E CA 1.097 57.506 56.400 0.015 0.000 0.804 78 E CB -0.014 29.694 29.700 0.013 0.000 0.745 78 E HN 0.379 nan 8.360 nan 0.000 0.458 79 Q N 0.556 120.377 119.800 0.035 0.000 2.124 79 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 79 Q C 2.006 178.111 176.000 0.174 0.000 0.977 79 Q CA 1.191 57.065 55.803 0.119 0.000 0.850 79 Q CB 0.021 28.824 28.738 0.108 0.000 0.901 79 Q HN 0.144 nan 8.270 nan 0.000 0.429 80 K N -0.052 120.386 120.400 0.064 0.000 2.002 80 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 80 K C 2.107 178.434 176.600 -0.456 0.000 1.048 80 K CA 1.332 57.567 56.287 -0.087 0.000 0.930 80 K CB -0.190 32.276 32.500 -0.056 0.000 0.714 80 K HN -0.001 nan 8.250 nan 0.000 0.438 81 V N 1.259 121.062 119.914 -0.186 0.000 2.332 81 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 81 V C 2.419 178.469 176.094 -0.074 0.000 1.055 81 V CA 1.594 63.848 62.300 -0.076 0.000 1.038 81 V CB -0.439 31.408 31.823 0.040 0.000 0.651 81 V HN 0.469 nan 8.190 nan 0.000 0.450 82 C N -0.764 118.515 119.300 -0.036 0.000 2.429 82 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 82 C C 2.550 177.526 174.990 -0.023 0.000 1.262 82 C CA 1.105 60.119 59.018 -0.007 0.000 1.733 82 C CB -1.144 26.613 27.740 0.028 0.000 2.010 82 C HN 0.678 nan 8.230 nan 0.000 0.483 83 F N 1.058 120.868 119.950 -0.233 0.000 2.102 83 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 83 F C 2.130 177.838 175.800 -0.153 0.000 1.105 83 F CA 1.596 59.418 58.000 -0.296 0.000 1.239 83 F CB -1.017 37.710 39.000 -0.456 0.000 0.991 83 F HN 0.282 nan 8.300 nan 0.000 0.474 84 Y N 0.652 120.784 120.300 -0.280 0.000 2.256 84 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 84 Y C 2.445 178.177 175.900 -0.280 0.000 1.155 84 Y CA 1.391 59.268 58.100 -0.372 0.000 1.203 84 Y CB -1.295 37.076 38.460 -0.148 0.000 0.980 84 Y HN 0.118 nan 8.280 nan 0.000 0.530 85 K N -0.983 119.392 120.400 -0.042 0.000 2.116 85 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 85 K C 1.841 178.393 176.600 -0.081 0.000 1.052 85 K CA 0.462 56.724 56.287 -0.043 0.000 0.952 85 K CB -0.227 32.267 32.500 -0.010 0.000 0.729 85 K HN 0.067 nan 8.250 nan 0.000 0.446 86 L N 0.894 122.057 121.223 -0.099 0.000 2.083 86 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 86 L C 2.084 178.883 176.870 -0.119 0.000 1.083 86 L CA 1.289 56.081 54.840 -0.081 0.000 0.752 86 L CB -0.856 41.178 42.059 -0.041 0.000 0.899 86 L HN 0.170 nan 8.230 nan 0.000 0.433 87 L N -0.504 120.564 121.223 -0.259 0.000 1.994 87 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 87 L C 2.635 179.420 176.870 -0.141 0.000 1.071 87 L CA 2.529 57.206 54.840 -0.272 0.000 0.745 87 L CB -1.040 40.659 42.059 -0.600 0.000 0.892 87 L HN 0.499 nan 8.230 nan 0.000 0.431 88 T N -3.586 110.884 114.554 -0.141 0.000 2.821 88 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 88 T C 1.983 176.644 174.700 -0.064 0.000 1.046 88 T CA 0.788 62.831 62.100 -0.093 0.000 1.139 88 T CB -1.475 67.332 68.868 -0.102 0.000 0.871 88 T HN 0.402 nan 8.240 nan 0.000 0.454 89 G N 1.336 110.100 108.800 -0.061 0.000 2.442 89 G HA2 0.017 3.977 3.960 -0.001 0.000 0.219 89 G HA3 0.017 3.977 3.960 -0.001 0.000 0.219 89 G C 1.856 176.737 174.900 -0.031 0.000 1.141 89 G CA 0.866 45.941 45.100 -0.041 0.000 0.763 89 G HN 0.751 nan 8.290 nan 0.000 0.554 90 A N 0.400 123.201 122.820 -0.032 0.000 1.898 90 A HA 0.245 4.564 4.320 -0.001 0.000 0.214 90 A C 2.401 179.979 177.584 -0.010 0.000 1.183 90 A CA 0.879 52.907 52.037 -0.016 0.000 0.622 90 A CB -0.322 18.675 19.000 -0.005 0.000 0.824 90 A HN 0.318 nan 8.150 nan 0.000 0.444 91 L N -0.644 120.572 121.223 -0.012 0.000 2.131 91 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 91 L C 2.609 179.474 176.870 -0.010 0.000 1.092 91 L CA 1.881 56.718 54.840 -0.004 0.000 0.759 91 L CB -0.504 41.556 42.059 0.002 0.000 0.903 91 L HN 0.611 nan 8.230 nan 0.000 0.435 92 E N 0.528 120.718 120.200 -0.018 0.000 2.028 92 E HA -0.252 4.097 4.350 -0.001 0.000 0.191 92 E C 2.385 178.979 176.600 -0.011 0.000 0.988 92 E CA 1.016 57.406 56.400 -0.015 0.000 0.799 92 E CB 0.073 29.760 29.700 -0.021 0.000 0.755 92 E HN 0.264 nan 8.360 nan 0.000 0.447 93 R N 0.111 120.604 120.500 -0.011 0.000 2.066 93 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 93 R C 1.221 177.517 176.300 -0.006 0.000 1.131 93 R CA 2.048 58.142 56.100 -0.009 0.000 0.955 93 R CB 0.042 30.336 30.300 -0.009 0.000 0.851 93 R HN 0.182 nan 8.270 nan 0.000 0.432 94 D N -1.128 119.268 120.400 -0.006 0.000 2.327 94 D HA 0.030 4.670 4.640 -0.001 0.000 0.205 94 D C 1.116 177.413 176.300 -0.005 0.000 0.989 94 D CA 0.555 54.553 54.000 -0.004 0.000 0.873 94 D CB 0.426 41.224 40.800 -0.003 0.000 0.955 94 D HN 0.315 nan 8.370 nan 0.000 0.515 95 C N -0.599 118.698 119.300 -0.005 0.000 3.491 95 C HA 0.492 4.951 4.460 -0.001 0.000 0.298 95 C C 1.622 176.612 174.990 -0.000 0.000 1.424 95 C CA -0.121 58.895 59.018 -0.004 0.000 1.772 95 C CB 0.093 27.830 27.740 -0.006 0.000 2.447 95 C HN 0.416 nan 8.230 nan 0.000 0.670 96 G N 2.094 110.893 108.800 -0.001 0.000 2.225 96 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.267 96 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.267 96 G C -0.143 174.758 174.900 0.003 0.000 1.024 96 G CA 0.098 45.199 45.100 0.001 0.000 0.784 96 G HN 0.644 nan 8.290 nan 0.000 0.507 97 I N 1.240 121.811 120.570 0.001 0.000 2.352 97 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 97 I C 1.218 177.330 176.117 -0.008 0.000 1.036 97 I CA -0.323 60.979 61.300 0.003 0.000 1.336 97 I CB 1.491 39.496 38.000 0.008 0.000 1.407 97 I HN 0.180 nan 8.210 nan 0.000 0.497 98 S N 7.396 123.091 115.700 -0.007 0.000 2.552 98 S HA 0.077 4.547 4.470 -0.001 0.000 0.289 98 S C -1.387 173.185 174.600 -0.047 0.000 1.304 98 S CA -0.887 57.300 58.200 -0.021 0.000 1.063 98 S CB 0.725 63.918 63.200 -0.012 0.000 0.848 98 S HN 0.393 nan 8.310 nan 0.000 0.499 99 P HA -0.058 nan 4.420 nan 0.000 0.221 99 P C 0.380 177.572 177.300 -0.181 0.000 1.145 99 P CA 0.944 63.974 63.100 -0.115 0.000 0.795 99 P CB 0.077 31.710 31.700 -0.110 0.000 0.775 100 D N -1.367 118.943 120.400 -0.150 0.000 2.348 100 D HA -0.091 4.548 4.640 -0.001 0.000 0.216 100 D C 0.895 177.132 176.300 -0.105 0.000 0.970 100 D CA 0.962 54.853 54.000 -0.181 0.000 0.889 100 D CB -0.511 40.265 40.800 -0.041 0.000 0.912 100 D HN 0.124 nan 8.370 nan 0.000 0.524 101 D N -0.090 120.272 120.400 -0.064 0.000 2.395 101 D HA 0.068 4.708 4.640 -0.001 0.000 0.226 101 D C -0.601 175.682 176.300 -0.030 0.000 1.146 101 D CA 0.116 54.106 54.000 -0.017 0.000 0.830 101 D CB 0.757 41.567 40.800 0.017 0.000 0.958 101 D HN -0.040 nan 8.370 nan 0.000 0.501 102 V N 1.735 121.599 119.914 -0.083 0.000 2.483 102 V HA 0.446 4.565 4.120 -0.001 0.000 0.297 102 V C 0.012 176.039 176.094 -0.111 0.000 1.027 102 V CA -0.678 61.575 62.300 -0.079 0.000 0.855 102 V CB 2.320 34.090 31.823 -0.089 0.000 0.995 102 V HN -0.096 nan 8.190 nan 0.000 0.424 103 I N 4.865 125.386 120.570 -0.081 0.000 2.498 103 I HA 0.657 4.826 4.170 -0.001 0.000 0.290 103 I C -0.928 175.132 176.117 -0.094 0.000 1.032 103 I CA -0.923 60.320 61.300 -0.094 0.000 1.073 103 I CB 2.411 40.377 38.000 -0.055 0.000 1.251 103 I HN 0.275 nan 8.210 nan 0.000 0.426 104 V N 4.327 124.159 119.914 -0.137 0.000 2.656 104 V HA 0.816 4.936 4.120 -0.001 0.000 0.307 104 V C -0.253 175.806 176.094 -0.059 0.000 1.051 104 V CA -0.563 61.690 62.300 -0.079 0.000 0.893 104 V CB 1.812 33.609 31.823 -0.044 0.000 0.999 104 V HN 0.830 nan 8.190 nan 0.000 0.426 105 A N 5.376 128.208 122.820 0.019 0.000 2.356 105 A HA 0.927 5.246 4.320 -0.001 0.000 0.310 105 A C -1.091 176.562 177.584 0.114 0.000 1.075 105 A CA -0.537 51.527 52.037 0.045 0.000 0.746 105 A CB 1.133 20.141 19.000 0.014 0.000 1.221 105 A HN 0.782 nan 8.150 nan 0.000 0.443 106 L N 2.225 123.540 121.223 0.153 0.000 2.334 106 L HA 0.762 5.101 4.340 -0.001 0.000 0.276 106 L C -0.783 176.149 176.870 0.102 0.000 1.014 106 L CA -1.055 53.884 54.840 0.165 0.000 0.815 106 L CB 1.775 43.973 42.059 0.231 0.000 1.268 106 L HN 0.397 nan 8.230 nan 0.000 0.428 107 V N 1.813 121.777 119.914 0.083 0.000 2.709 107 V HA 0.382 4.501 4.120 -0.001 0.000 0.308 107 V C -0.468 175.656 176.094 0.050 0.000 1.062 107 V CA -0.633 61.697 62.300 0.049 0.000 0.901 107 V CB 2.419 34.258 31.823 0.027 0.000 1.003 107 V HN 0.748 nan 8.190 nan 0.000 0.425 108 E N 3.391 123.608 120.200 0.028 0.000 2.207 108 E HA 0.565 4.914 4.350 -0.001 0.000 0.270 108 E C -0.851 175.760 176.600 0.017 0.000 0.927 108 E CA -0.623 55.794 56.400 0.029 0.000 0.799 108 E CB 2.112 31.814 29.700 0.003 0.000 1.172 108 E HN 0.853 nan 8.360 nan 0.000 0.404 109 N N -0.220 118.510 118.700 0.050 0.000 3.439 109 N HA 0.385 5.124 4.740 -0.001 0.000 0.343 109 N C -1.123 174.431 175.510 0.074 0.000 1.597 109 N CA -0.693 52.368 53.050 0.019 0.000 0.733 109 N CB 0.697 39.131 38.487 -0.088 0.000 1.973 109 N HN 0.397 nan 8.380 nan 0.000 0.646 110 S N -2.171 113.579 115.700 0.082 0.000 2.740 110 S HA 0.429 4.898 4.470 -0.001 0.000 0.300 110 S C -0.225 174.487 174.600 0.186 0.000 1.147 110 S CA -0.534 57.716 58.200 0.084 0.000 0.871 110 S CB 1.367 64.587 63.200 0.032 0.000 1.173 110 S HN 0.361 nan 8.310 nan 0.000 0.510 111 D N 1.302 121.768 120.400 0.110 0.000 2.172 111 D HA -0.061 4.578 4.640 -0.001 0.000 0.196 111 D C 1.911 178.418 176.300 0.346 0.000 0.999 111 D CA 2.006 56.133 54.000 0.212 0.000 0.856 111 D CB -0.632 40.243 40.800 0.125 0.000 0.934 111 D HN 0.719 nan 8.370 nan 0.000 0.453 112 A N 0.324 123.256 122.820 0.185 0.000 2.206 112 A HA -0.076 4.243 4.320 -0.001 0.000 0.211 112 A C 1.156 178.787 177.584 0.079 0.000 1.158 112 A CA 0.710 52.822 52.037 0.125 0.000 0.761 112 A CB 0.090 19.123 19.000 0.055 0.000 0.801 112 A HN -0.008 nan 8.150 nan 0.000 0.473 113 D N -1.484 118.960 120.400 0.073 0.000 2.325 113 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 113 D C -0.802 175.229 176.300 -0.447 0.000 1.096 113 D CA 0.326 54.209 54.000 -0.194 0.000 0.844 113 D CB 0.045 40.679 40.800 -0.277 0.000 0.925 113 D HN 0.594 nan 8.370 nan 0.000 0.513 114 W N 0.202 121.453 121.300 -0.082 0.000 2.785 114 W HA 0.395 5.054 4.660 -0.002 0.000 0.333 114 W C -0.116 176.137 176.519 -0.444 0.000 1.062 114 W CA -0.889 56.251 57.345 -0.343 0.000 1.233 114 W CB 1.575 30.797 29.460 -0.397 0.000 1.413 114 W HN -0.412 nan 8.180 nan 0.000 0.489 115 S N 2.513 118.000 115.700 -0.356 0.000 2.756 115 S HA 0.385 4.855 4.470 -0.001 0.000 0.303 115 S C -0.194 174.167 174.600 -0.398 0.000 1.135 115 S CA -0.563 57.458 58.200 -0.298 0.000 1.066 115 S CB 0.065 63.176 63.200 -0.148 0.000 1.008 115 S HN 0.361 nan 8.310 nan 0.000 0.482 116 F N 3.372 123.289 119.950 -0.056 0.000 2.710 116 F HA 0.447 4.974 4.527 -0.002 0.000 0.298 116 F C 1.624 177.418 175.800 -0.010 0.000 1.137 116 F CA 0.666 58.624 58.000 -0.070 0.000 1.444 116 F CB 0.453 39.382 39.000 -0.119 0.000 1.111 116 F HN 0.751 nan 8.300 nan 0.000 0.580 117 G N -1.411 107.452 108.800 0.103 0.000 2.340 117 G HA2 0.348 4.307 3.960 -0.001 0.000 0.298 117 G HA3 0.348 4.307 3.960 -0.001 0.000 0.298 117 G C -0.177 174.749 174.900 0.043 0.000 1.498 117 G CA -0.996 44.151 45.100 0.079 0.000 0.847 117 G HN -0.024 nan 8.290 nan 0.000 0.594 118 R N -0.792 119.727 120.500 0.032 0.000 3.932 118 R HA -0.240 4.100 4.340 -0.001 0.000 0.318 118 R C 1.492 177.798 176.300 0.009 0.000 1.219 118 R CA 1.739 57.851 56.100 0.019 0.000 0.889 118 R CB -1.582 28.731 30.300 0.021 0.000 1.309 118 R HN 2.645 nan 8.270 nan 0.000 0.537 119 G N 0.386 109.187 108.800 0.001 0.000 2.198 119 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.260 119 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.260 119 G C 0.057 174.952 174.900 -0.009 0.000 1.025 119 G CA 0.738 45.832 45.100 -0.010 0.000 0.769 119 G HN 0.428 nan 8.290 nan 0.000 0.507 120 R N -0.287 120.211 120.500 -0.003 0.000 2.540 120 R HA 0.679 5.019 4.340 -0.001 0.000 0.287 120 R C 0.300 176.596 176.300 -0.008 0.000 0.980 120 R CA 0.002 56.103 56.100 0.002 0.000 0.966 120 R CB 1.512 31.820 30.300 0.013 0.000 1.106 120 R HN 0.467 nan 8.270 nan 0.000 0.480 121 A N 2.455 125.277 122.820 0.004 0.000 2.736 121 A HA 0.203 4.522 4.320 -0.001 0.000 0.335 121 A C 0.184 177.785 177.584 0.028 0.000 1.446 121 A CA -0.536 51.511 52.037 0.016 0.000 1.028 121 A CB 0.181 19.205 19.000 0.040 0.000 1.154 121 A HN 0.859 nan 8.150 nan 0.000 0.507 122 E N 0.946 121.132 120.200 -0.023 0.000 2.268 122 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 122 E C 0.381 176.944 176.600 -0.062 0.000 0.995 122 E CA 1.253 57.617 56.400 -0.061 0.000 0.836 122 E CB -0.240 29.412 29.700 -0.081 0.000 0.763 122 E HN 0.792 nan 8.360 nan 0.000 0.491 123 F N -0.410 119.628 119.950 0.147 0.000 2.456 123 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 123 F C 1.608 177.448 175.800 0.068 0.000 1.104 123 F CA 0.411 58.469 58.000 0.096 0.000 1.435 123 F CB -0.144 38.920 39.000 0.107 0.000 1.078 123 F HN 0.051 nan 8.300 nan 0.000 0.546 124 L N -0.290 121.067 121.223 0.223 0.000 2.162 124 L HA -0.058 4.282 4.340 -0.001 0.000 0.205 124 L C 2.622 179.546 176.870 0.090 0.000 1.086 124 L CA 1.975 56.897 54.840 0.136 0.000 0.778 124 L CB -1.683 40.440 42.059 0.106 0.000 0.928 124 L HN 0.254 nan 8.230 nan 0.000 0.446 125 T N -3.902 110.696 114.554 0.072 0.000 3.085 125 T HA 0.168 4.517 4.350 -0.001 0.000 0.263 125 T C 1.532 176.261 174.700 0.049 0.000 1.127 125 T CA 0.637 62.766 62.100 0.048 0.000 1.103 125 T CB -0.182 68.706 68.868 0.032 0.000 0.921 125 T HN 0.425 nan 8.240 nan 0.000 0.510 126 G N 1.334 110.176 108.800 0.070 0.000 2.159 126 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.256 126 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.256 126 G C 0.572 175.500 174.900 0.046 0.000 0.977 126 G CA 0.339 45.480 45.100 0.067 0.000 0.652 126 G HN 0.509 nan 8.290 nan 0.000 0.531 127 D N -0.130 120.286 120.400 0.027 0.000 2.221 127 D HA 0.017 4.656 4.640 -0.001 0.000 0.204 127 D C 1.418 177.713 176.300 -0.009 0.000 0.982 127 D CA 1.074 55.075 54.000 0.002 0.000 0.857 127 D CB 0.211 41.004 40.800 -0.012 0.000 0.934 127 D HN 0.524 nan 8.370 nan 0.000 0.475 128 L N -0.159 121.067 121.223 0.006 0.000 2.354 128 L HA 0.356 4.695 4.340 -0.001 0.000 0.264 128 L C 0.098 177.101 176.870 0.222 0.000 1.008 128 L CA -0.966 53.902 54.840 0.046 0.000 0.819 128 L CB 2.739 44.725 42.059 -0.123 0.000 1.339 128 L HN -0.348 nan 8.230 nan 0.000 0.420 129 V N 0.000 120.034 119.914 0.199 0.000 2.409 129 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.393 62.300 0.156 0.000 1.235 129 V CB 0.000 31.859 31.823 0.060 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556