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 3gje_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIERSSGV PDRFSGSKSG NTASLTISGL QAEDEADYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA PT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.626 55.803 -0.296 0.000 1.022 1 Q CB 0.000 28.129 28.738 -1.014 0.000 1.108 2 S N -0.704 114.996 115.700 -0.000 0.000 2.453 2 S HA -0.010 4.459 4.470 -0.001 0.000 0.287 2 S C -0.183 174.466 174.600 0.081 0.000 0.698 2 S CA -0.058 58.170 58.200 0.047 0.000 1.407 2 S CB -0.707 62.516 63.200 0.039 0.000 1.728 2 S HN 0.293 nan 8.310 nan 0.000 0.434 3 E N 0.226 120.463 120.200 0.062 0.000 2.372 3 E HA 0.264 4.614 4.350 -0.001 0.000 0.201 3 E C 0.086 176.733 176.600 0.079 0.000 0.938 3 E CA 0.397 56.840 56.400 0.071 0.000 0.944 3 E CB -0.341 29.395 29.700 0.061 0.000 0.937 3 E HN 1.159 nan 8.360 nan 0.000 0.495 4 L N 2.267 123.525 121.223 0.059 0.000 3.291 4 L HA -0.124 4.215 4.340 -0.001 0.000 0.659 4 L C -0.801 176.119 176.870 0.082 0.000 1.042 4 L CA 0.898 55.772 54.840 0.056 0.000 1.256 4 L CB -2.085 39.997 42.059 0.039 0.000 1.596 4 L HN 0.098 nan 8.230 nan 0.000 0.819 5 T N 3.964 118.565 114.554 0.078 0.000 2.743 5 T HA 0.575 4.925 4.350 -0.001 0.000 0.293 5 T C 0.259 175.024 174.700 0.108 0.000 0.945 5 T CA -0.446 61.706 62.100 0.088 0.000 1.030 5 T CB 1.087 69.996 68.868 0.069 0.000 0.912 5 T HN 0.443 nan 8.240 nan 0.000 0.483 6 Q N 3.036 122.909 119.800 0.122 0.000 2.351 6 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 6 Q C -2.374 173.693 176.000 0.111 0.000 1.077 6 Q CA -2.422 53.468 55.803 0.145 0.000 0.843 6 Q CB 1.487 30.334 28.738 0.182 0.000 1.367 6 Q HN 0.388 nan 8.270 nan 0.000 0.449 7 P HA -0.024 nan 4.420 nan 0.000 0.268 7 P C -0.206 177.139 177.300 0.075 0.000 1.205 7 P CA 0.164 63.310 63.100 0.077 0.000 0.771 7 P CB 0.959 32.698 31.700 0.065 0.000 0.858 8 R N 1.733 122.271 120.500 0.063 0.000 2.092 8 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 8 R C 0.460 176.795 176.300 0.057 0.000 1.119 8 R CA 1.366 57.502 56.100 0.060 0.000 0.970 8 R CB 0.062 30.395 30.300 0.056 0.000 0.864 8 R HN 0.739 nan 8.270 nan 0.000 0.440 9 S N -1.270 114.462 115.700 0.054 0.000 2.550 9 S HA 0.493 4.963 4.470 -0.001 0.000 0.270 9 S C -0.824 173.802 174.600 0.043 0.000 1.145 9 S CA -0.596 57.637 58.200 0.054 0.000 0.852 9 S CB 2.130 65.363 63.200 0.056 0.000 1.119 9 S HN 0.096 nan 8.310 nan 0.000 0.465 10 V N -0.318 119.619 119.914 0.039 0.000 2.932 10 V HA 0.922 5.042 4.120 -0.001 0.000 0.307 10 V C -1.053 175.055 176.094 0.024 0.000 1.147 10 V CA -0.296 62.016 62.300 0.021 0.000 0.951 10 V CB 1.676 33.497 31.823 -0.004 0.000 1.031 10 V HN 1.098 nan 8.190 nan 0.000 0.426 11 S N 2.722 118.435 115.700 0.022 0.000 2.532 11 S HA 0.991 5.461 4.470 -0.001 0.000 0.301 11 S C 0.054 174.660 174.600 0.009 0.000 1.083 11 S CA -0.126 58.091 58.200 0.029 0.000 1.025 11 S CB 1.724 64.952 63.200 0.047 0.000 1.056 11 S HN 1.615 nan 8.310 nan 0.000 0.494 12 G N 0.494 109.298 108.800 0.008 0.000 2.672 12 G HA2 0.593 4.553 3.960 -0.001 0.000 0.292 12 G HA3 0.593 4.553 3.960 -0.001 0.000 0.292 12 G C -1.012 173.890 174.900 0.004 0.000 1.375 12 G CA -0.583 44.513 45.100 -0.006 0.000 0.890 12 G HN 0.601 nan 8.290 nan 0.000 0.476 13 S N 0.783 116.481 115.700 -0.002 0.000 2.617 13 S HA 0.511 4.980 4.470 -0.001 0.000 0.269 13 S C -2.346 172.246 174.600 -0.014 0.000 1.292 13 S CA -0.706 57.494 58.200 0.000 0.000 1.010 13 S CB 1.422 64.624 63.200 0.003 0.000 0.944 13 S HN 0.365 nan 8.310 nan 0.000 0.536 14 P HA 0.185 nan 4.420 nan 0.000 0.264 14 P C 0.832 178.116 177.300 -0.027 0.000 1.193 14 P CA 0.977 64.065 63.100 -0.020 0.000 0.763 14 P CB 0.207 31.898 31.700 -0.016 0.000 0.810 15 G N 0.959 109.737 108.800 -0.038 0.000 2.176 15 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.253 15 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.253 15 G C 0.277 175.145 174.900 -0.052 0.000 0.979 15 G CA -0.259 44.815 45.100 -0.043 0.000 0.641 15 G HN 0.504 nan 8.290 nan 0.000 0.530 16 Q N 0.238 120.005 119.800 -0.055 0.000 2.171 16 Q HA 0.700 5.039 4.340 -0.001 0.000 0.217 16 Q C 0.077 176.024 176.000 -0.089 0.000 0.995 16 Q CA -0.069 55.698 55.803 -0.060 0.000 0.979 16 Q CB 1.268 29.977 28.738 -0.047 0.000 1.152 16 Q HN 0.320 nan 8.270 nan 0.000 0.525 17 S N 0.228 115.873 115.700 -0.092 0.000 2.501 17 S HA 0.672 5.141 4.470 -0.001 0.000 0.301 17 S C -0.280 174.249 174.600 -0.117 0.000 1.096 17 S CA -0.821 57.306 58.200 -0.123 0.000 1.063 17 S CB 1.492 64.623 63.200 -0.115 0.000 1.042 17 S HN 0.425 nan 8.310 nan 0.000 0.494 18 V N -0.174 119.649 119.914 -0.153 0.000 2.823 18 V HA 0.854 4.973 4.120 -0.001 0.000 0.312 18 V C -0.520 175.467 176.094 -0.179 0.000 1.072 18 V CA -0.609 61.606 62.300 -0.141 0.000 0.937 18 V CB 1.713 33.455 31.823 -0.135 0.000 1.013 18 V HN 0.738 nan 8.190 nan 0.000 0.430 19 T N 4.515 118.983 114.554 -0.144 0.000 2.829 19 T HA 0.746 5.095 4.350 -0.001 0.000 0.280 19 T C -0.449 174.170 174.700 -0.136 0.000 0.999 19 T CA -0.149 61.856 62.100 -0.159 0.000 0.983 19 T CB 1.325 70.130 68.868 -0.105 0.000 0.968 19 T HN 0.671 nan 8.240 nan 0.000 0.446 20 I N 2.952 123.409 120.570 -0.190 0.000 2.382 20 I HA 0.365 4.535 4.170 -0.001 0.000 0.286 20 I C 0.643 176.796 176.117 0.059 0.000 1.002 20 I CA -0.708 60.544 61.300 -0.081 0.000 1.135 20 I CB 1.677 39.602 38.000 -0.126 0.000 1.288 20 I HN 0.652 nan 8.210 nan 0.000 0.448 21 S N 4.846 120.638 115.700 0.153 0.000 2.672 21 S HA 0.604 5.074 4.470 -0.001 0.000 0.276 21 S C -0.464 174.333 174.600 0.328 0.000 1.207 21 S CA -0.586 57.752 58.200 0.229 0.000 1.002 21 S CB 1.907 65.185 63.200 0.130 0.000 0.998 21 S HN 0.791 nan 8.310 nan 0.000 0.542 22 c N 2.638 121.412 118.600 0.290 0.000 2.789 22 c HA 0.617 5.186 4.570 -0.001 0.000 0.367 22 c C -0.628 173.537 174.090 0.125 0.000 1.062 22 c CA -0.208 56.244 56.329 0.205 0.000 1.297 22 c CB -0.171 42.427 42.510 0.147 0.000 1.794 22 c HN 0.959 nan 8.230 nan 0.000 0.474 23 T N 5.060 119.669 114.554 0.092 0.000 2.756 23 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 23 T C 0.667 175.393 174.700 0.042 0.000 0.985 23 T CA 0.201 62.339 62.100 0.064 0.000 0.955 23 T CB 1.501 70.405 68.868 0.060 0.000 0.930 23 T HN 0.987 nan 8.240 nan 0.000 0.451 24 G N 2.076 110.891 108.800 0.025 0.000 3.175 24 G HA2 0.760 4.720 3.960 -0.001 0.000 0.153 24 G HA3 0.760 4.720 3.960 -0.001 0.000 0.153 24 G C -0.166 174.733 174.900 -0.002 0.000 1.216 24 G CA -0.504 44.601 45.100 0.008 0.000 0.943 24 G HN 0.774 nan 8.290 nan 0.000 0.611 25 T N -2.915 111.626 114.554 -0.022 0.000 2.930 25 T HA 0.458 4.808 4.350 -0.001 0.000 0.290 25 T C 1.528 176.191 174.700 -0.062 0.000 1.052 25 T CA 0.647 62.726 62.100 -0.034 0.000 1.017 25 T CB 1.485 70.332 68.868 -0.035 0.000 1.137 25 T HN 0.986 nan 8.240 nan 0.000 0.511 26 S N 0.534 116.192 115.700 -0.070 0.000 2.441 26 S HA -0.212 4.257 4.470 -0.001 0.000 0.242 26 S C 1.660 176.162 174.600 -0.163 0.000 1.018 26 S CA 0.786 58.923 58.200 -0.104 0.000 0.988 26 S CB -0.681 62.466 63.200 -0.089 0.000 0.778 26 S HN 0.752 nan 8.310 nan 0.000 0.498 27 R N 1.190 121.601 120.500 -0.147 0.000 2.275 27 R HA 0.094 4.434 4.340 -0.001 0.000 0.199 27 R C 0.780 176.959 176.300 -0.201 0.000 0.989 27 R CA 1.230 57.214 56.100 -0.193 0.000 1.016 27 R CB -0.036 30.189 30.300 -0.124 0.000 0.918 27 R HN 0.808 nan 8.270 nan 0.000 0.473 28 D N -1.930 118.384 120.400 -0.143 0.000 2.979 28 D HA -0.030 4.610 4.640 -0.001 0.000 0.184 28 D C 1.248 177.530 176.300 -0.030 0.000 1.417 28 D CA -0.484 53.468 54.000 -0.080 0.000 1.527 28 D CB -0.309 40.409 40.800 -0.136 0.000 1.199 28 D HN -0.244 nan 8.370 nan 0.000 0.198 29 V N 0.680 120.573 119.914 -0.034 0.000 2.453 29 V HA -0.015 4.105 4.120 -0.001 0.000 0.252 29 V C 2.145 178.226 176.094 -0.022 0.000 1.068 29 V CA 2.188 64.485 62.300 -0.004 0.000 1.070 29 V CB -0.896 30.933 31.823 0.009 0.000 0.664 29 V HN 0.604 nan 8.190 nan 0.000 0.461 30 G N -0.931 107.832 108.800 -0.061 0.000 3.126 30 G HA2 0.266 4.226 3.960 -0.001 0.000 0.224 30 G HA3 0.266 4.226 3.960 -0.001 0.000 0.224 30 G C 1.137 175.927 174.900 -0.184 0.000 1.142 30 G CA 0.554 45.599 45.100 -0.092 0.000 0.759 30 G HN 0.585 nan 8.290 nan 0.000 0.550 31 G N -0.740 107.901 108.800 -0.266 0.000 3.159 31 G HA2 0.492 4.452 3.960 -0.001 0.000 0.232 31 G HA3 0.492 4.452 3.960 -0.001 0.000 0.232 31 G C -0.190 174.030 174.900 -1.133 0.000 1.116 31 G CA -0.164 44.559 45.100 -0.627 0.000 0.767 31 G HN 0.308 nan 8.290 nan 0.000 0.547 32 Y N -2.249 117.961 120.300 -0.150 0.000 2.932 32 Y HA 0.239 4.789 4.550 -0.000 0.000 0.384 32 Y C -0.339 175.354 175.900 -0.346 0.000 1.193 32 Y CA -1.371 56.544 58.100 -0.308 0.000 1.161 32 Y CB 0.381 38.648 38.460 -0.323 0.000 1.500 32 Y HN -0.149 nan 8.280 nan 0.000 0.463 33 N N 0.844 119.296 118.700 -0.414 0.000 2.558 33 N HA 0.126 4.866 4.740 -0.001 0.000 0.281 33 N C -1.383 174.096 175.510 -0.052 0.000 1.219 33 N CA 0.092 53.026 53.050 -0.194 0.000 0.942 33 N CB 0.151 38.583 38.487 -0.092 0.000 1.241 33 N HN 0.409 nan 8.380 nan 0.000 0.511 34 Y N 0.378 120.826 120.300 0.247 0.000 2.723 34 Y HA 0.309 4.859 4.550 -0.000 0.000 0.374 34 Y C 0.152 176.242 175.900 0.317 0.000 1.062 34 Y CA -0.863 57.404 58.100 0.278 0.000 1.321 34 Y CB 0.097 38.689 38.460 0.220 0.000 1.405 34 Y HN -0.197 nan 8.280 nan 0.000 0.583 35 V N 1.069 121.220 119.914 0.396 0.000 2.370 35 V HA 0.543 4.662 4.120 -0.001 0.000 0.283 35 V C 0.138 176.421 176.094 0.315 0.000 1.023 35 V CA -0.490 61.991 62.300 0.302 0.000 0.857 35 V CB 1.527 33.450 31.823 0.166 0.000 0.985 35 V HN 0.441 nan 8.190 nan 0.000 0.443 36 S N 3.015 118.912 115.700 0.329 0.000 2.607 36 S HA 0.724 5.194 4.470 -0.001 0.000 0.303 36 S C -1.330 173.248 174.600 -0.036 0.000 1.086 36 S CA -0.596 57.676 58.200 0.120 0.000 0.995 36 S CB 1.610 64.729 63.200 -0.136 0.000 1.084 36 S HN 0.643 nan 8.310 nan 0.000 0.507 37 W N 0.788 122.091 121.300 0.006 0.000 2.736 37 W HA 0.627 5.287 4.660 -0.001 0.000 0.335 37 W C -1.286 175.182 176.519 -0.085 0.000 1.059 37 W CA -0.503 56.916 57.345 0.123 0.000 1.226 37 W CB 0.939 30.498 29.460 0.165 0.000 1.416 37 W HN 0.543 nan 8.180 nan 0.000 0.505 38 Y N 1.398 122.005 120.300 0.512 0.000 2.462 38 Y HA 0.362 4.911 4.550 -0.001 0.000 0.346 38 Y C 0.026 176.083 175.900 0.261 0.000 0.976 38 Y CA -1.167 57.130 58.100 0.328 0.000 1.044 38 Y CB 2.245 40.909 38.460 0.340 0.000 1.230 38 Y HN 0.288 nan 8.280 nan 0.000 0.455 39 Q N 2.891 122.791 119.800 0.168 0.000 2.309 39 Q HA 0.471 4.811 4.340 -0.001 0.000 0.264 39 Q C -1.583 174.336 176.000 -0.135 0.000 1.008 39 Q CA -0.871 54.786 55.803 -0.243 0.000 0.853 39 Q CB 2.085 30.653 28.738 -0.282 0.000 1.314 39 Q HN 0.803 nan 8.270 nan 0.000 0.448 40 Q N 2.489 122.116 119.800 -0.288 0.000 2.275 40 Q HA 0.264 4.604 4.340 -0.001 0.000 0.258 40 Q C -1.729 174.128 176.000 -0.238 0.000 0.960 40 Q CA -0.509 55.222 55.803 -0.121 0.000 0.801 40 Q CB 1.229 30.000 28.738 0.055 0.000 1.302 40 Q HN 0.791 nan 8.270 nan 0.000 0.433 41 H N 2.560 121.602 119.070 -0.046 0.000 2.505 41 H HA 0.336 4.891 4.556 -0.001 0.000 0.351 41 H C -2.176 173.142 175.328 -0.017 0.000 1.151 41 H CA -1.506 54.521 56.048 -0.035 0.000 1.339 41 H CB 0.534 30.276 29.762 -0.033 0.000 1.483 41 H HN 0.439 nan 8.280 nan 0.000 0.558 42 P HA -0.019 nan 4.420 nan 0.000 0.258 42 P C 0.748 178.074 177.300 0.044 0.000 1.172 42 P CA 1.411 64.544 63.100 0.054 0.000 0.762 42 P CB 0.240 31.964 31.700 0.041 0.000 0.764 43 G N 1.552 110.367 108.800 0.026 0.000 2.157 43 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.248 43 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.248 43 G C 0.021 174.926 174.900 0.007 0.000 0.979 43 G CA 0.032 45.139 45.100 0.011 0.000 0.650 43 G HN 0.536 nan 8.290 nan 0.000 0.529 44 K N -0.007 120.404 120.400 0.018 0.000 2.340 44 K HA 0.837 5.157 4.320 -0.001 0.000 0.244 44 K C 0.474 177.075 176.600 0.001 0.000 0.973 44 K CA 0.117 56.413 56.287 0.015 0.000 0.828 44 K CB 1.743 34.268 32.500 0.042 0.000 1.226 44 K HN 0.704 nan 8.250 nan 0.000 0.437 45 A N 2.140 124.954 122.820 -0.010 0.000 2.425 45 A HA 0.364 4.684 4.320 -0.001 0.000 0.242 45 A C -2.139 175.441 177.584 -0.006 0.000 1.077 45 A CA -0.910 51.110 52.037 -0.029 0.000 0.781 45 A CB -0.666 18.316 19.000 -0.030 0.000 1.020 45 A HN 0.444 nan 8.150 nan 0.000 0.494 46 P HA 0.145 nan 4.420 nan 0.000 0.266 46 P C -0.591 176.791 177.300 0.137 0.000 1.195 46 P CA 0.076 63.205 63.100 0.047 0.000 0.768 46 P CB 0.395 32.065 31.700 -0.050 0.000 0.838 47 K N 3.220 123.714 120.400 0.156 0.000 2.213 47 K HA 0.310 4.629 4.320 -0.001 0.000 0.270 47 K C -0.634 176.017 176.600 0.085 0.000 1.002 47 K CA -0.961 55.392 56.287 0.109 0.000 0.868 47 K CB 0.503 33.027 32.500 0.041 0.000 1.093 47 K HN 0.266 nan 8.250 nan 0.000 0.454 48 L N 7.618 128.826 121.223 -0.025 0.000 2.530 48 L HA 0.096 4.436 4.340 -0.001 0.000 0.273 48 L C 0.689 177.442 176.870 -0.195 0.000 1.141 48 L CA 0.549 55.181 54.840 -0.345 0.000 0.905 48 L CB 0.147 42.005 42.059 -0.334 0.000 1.202 48 L HN 0.811 nan 8.230 nan 0.000 0.473 49 I N 2.619 123.089 120.570 -0.168 0.000 3.339 49 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 49 I C 0.005 176.101 176.117 -0.035 0.000 1.201 49 I CA 0.170 61.406 61.300 -0.107 0.000 1.434 49 I CB 0.348 38.238 38.000 -0.184 0.000 1.152 49 I HN 0.275 nan 8.210 nan 0.000 0.443 50 I N 2.423 123.014 120.570 0.035 0.000 2.582 50 I HA 0.408 4.578 4.170 -0.001 0.000 0.292 50 I C -0.872 175.296 176.117 0.085 0.000 1.066 50 I CA -0.459 60.886 61.300 0.075 0.000 1.053 50 I CB 1.467 39.611 38.000 0.240 0.000 1.241 50 I HN 0.346 nan 8.210 nan 0.000 0.421 51 H N 2.057 121.151 119.070 0.041 0.000 2.865 51 H HA 0.547 5.103 4.556 -0.001 0.000 0.372 51 H C -0.747 174.655 175.328 0.124 0.000 1.173 51 H CA -0.796 55.276 56.048 0.039 0.000 1.147 51 H CB 1.397 31.131 29.762 -0.045 0.000 1.805 51 H HN 0.557 nan 8.280 nan 0.000 0.553 52 D N 1.261 121.838 120.400 0.295 0.000 2.708 52 D HA -0.222 4.417 4.640 -0.001 0.000 0.236 52 D C 0.452 176.847 176.300 0.159 0.000 1.146 52 D CA 1.044 55.205 54.000 0.269 0.000 0.662 52 D CB -0.977 39.984 40.800 0.268 0.000 1.059 52 D HN 0.627 nan 8.370 nan 0.000 0.428 53 V N -1.917 118.115 119.914 0.196 0.000 0.481 53 V HA -0.407 3.713 4.120 -0.001 0.000 0.092 53 V C 1.731 177.922 176.094 0.161 0.000 2.400 53 V CA 2.655 65.072 62.300 0.196 0.000 3.646 53 V CB -1.508 30.401 31.823 0.144 0.000 0.927 53 V HN 0.618 nan 8.190 nan 0.000 0.973 54 I N -1.918 118.692 120.570 0.067 0.000 4.338 54 I HA 0.424 4.594 4.170 -0.001 0.000 0.329 54 I C 0.383 176.473 176.117 -0.044 0.000 1.378 54 I CA 0.021 61.336 61.300 0.026 0.000 1.170 54 I CB 0.618 38.632 38.000 0.024 0.000 1.206 54 I HN 0.375 nan 8.210 nan 0.000 0.432 55 E N 3.198 123.299 120.200 -0.164 0.000 2.146 55 E HA 0.372 4.722 4.350 -0.001 0.000 0.282 55 E C -0.784 175.643 176.600 -0.289 0.000 0.989 55 E CA -0.612 55.615 56.400 -0.288 0.000 0.799 55 E CB 1.516 30.850 29.700 -0.609 0.000 1.088 55 E HN 0.251 nan 8.360 nan 0.000 0.397 56 R N 1.181 121.612 120.500 -0.114 0.000 2.537 56 R HA 0.120 4.460 4.340 -0.001 0.000 0.280 56 R C 0.258 176.557 176.300 -0.002 0.000 1.058 56 R CA 0.057 56.130 56.100 -0.046 0.000 1.057 56 R CB 0.306 30.609 30.300 0.004 0.000 0.973 56 R HN 0.387 nan 8.270 nan 0.000 0.438 57 S N 1.194 116.921 115.700 0.045 0.000 2.569 57 S HA 0.004 4.474 4.470 -0.001 0.000 0.274 57 S C 0.135 174.752 174.600 0.029 0.000 1.353 57 S CA -0.371 57.875 58.200 0.077 0.000 1.023 57 S CB 0.593 63.806 63.200 0.023 0.000 0.876 57 S HN 0.566 nan 8.310 nan 0.000 0.540 58 S N 1.301 117.016 115.700 0.026 0.000 2.558 58 S HA 0.350 4.819 4.470 -0.001 0.000 0.291 58 S C 1.582 176.181 174.600 -0.002 0.000 1.306 58 S CA 0.597 58.804 58.200 0.012 0.000 1.056 58 S CB 0.102 63.304 63.200 0.004 0.000 0.836 58 S HN 1.218 nan 8.310 nan 0.000 0.504 59 G N 1.370 110.172 108.800 0.003 0.000 2.220 59 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.269 59 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.269 59 G C 0.137 175.036 174.900 -0.003 0.000 0.977 59 G CA 0.242 45.343 45.100 0.000 0.000 0.634 59 G HN 0.746 nan 8.290 nan 0.000 0.539 60 V N 3.649 123.556 119.914 -0.013 0.000 2.406 60 V HA 0.433 4.553 4.120 -0.001 0.000 0.272 60 V C -0.772 175.359 176.094 0.062 0.000 1.043 60 V CA -1.248 61.032 62.300 -0.034 0.000 0.915 60 V CB 1.250 32.999 31.823 -0.123 0.000 0.988 60 V HN 0.263 nan 8.190 nan 0.000 0.466 61 P HA 0.129 nan 4.420 nan 0.000 0.271 61 P C -0.029 177.388 177.300 0.195 0.000 1.244 61 P CA -0.233 62.967 63.100 0.166 0.000 0.793 61 P CB 0.666 32.474 31.700 0.180 0.000 0.984 62 D N -0.748 119.716 120.400 0.106 0.000 2.349 62 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 62 D C 1.417 177.735 176.300 0.031 0.000 1.029 62 D CA 0.454 54.495 54.000 0.069 0.000 0.879 62 D CB -0.480 40.339 40.800 0.031 0.000 0.906 62 D HN 0.245 nan 8.370 nan 0.000 0.528 63 R N -0.558 119.950 120.500 0.012 0.000 2.170 63 R HA -0.022 4.318 4.340 -0.001 0.000 0.242 63 R C -0.020 176.094 176.300 -0.311 0.000 1.145 63 R CA 0.649 56.658 56.100 -0.152 0.000 0.984 63 R CB -0.302 29.872 30.300 -0.210 0.000 0.869 63 R HN 0.226 nan 8.270 nan 0.000 0.455 64 F N 0.438 120.353 119.950 -0.058 0.000 2.410 64 F HA 0.224 4.751 4.527 -0.001 0.000 0.349 64 F C 0.416 176.160 175.800 -0.093 0.000 1.117 64 F CA -0.641 57.305 58.000 -0.090 0.000 1.104 64 F CB 1.593 40.558 39.000 -0.057 0.000 1.122 64 F HN -0.138 nan 8.300 nan 0.000 0.483 65 S N 1.383 117.083 115.700 0.001 0.000 2.564 65 S HA 0.916 5.386 4.470 -0.001 0.000 0.274 65 S C -0.629 173.921 174.600 -0.083 0.000 1.124 65 S CA -0.899 57.286 58.200 -0.025 0.000 0.869 65 S CB 1.733 64.910 63.200 -0.038 0.000 1.105 65 S HN 0.872 nan 8.310 nan 0.000 0.472 66 G N 0.320 109.102 108.800 -0.030 0.000 2.473 66 G HA2 0.786 4.745 3.960 -0.001 0.000 0.321 66 G HA3 0.786 4.745 3.960 -0.001 0.000 0.321 66 G C -0.556 174.372 174.900 0.047 0.000 1.200 66 G CA -0.412 44.689 45.100 0.002 0.000 0.963 66 G HN 1.646 nan 8.290 nan 0.000 0.483 67 S N -0.579 115.177 115.700 0.094 0.000 2.727 67 S HA 0.833 5.303 4.470 -0.001 0.000 0.278 67 S C -1.104 173.575 174.600 0.132 0.000 1.186 67 S CA -0.892 57.359 58.200 0.084 0.000 0.836 67 S CB 2.308 65.531 63.200 0.037 0.000 1.186 67 S HN 0.907 nan 8.310 nan 0.000 0.499 68 K N -0.516 119.941 120.400 0.095 0.000 2.587 68 K HA 0.595 4.915 4.320 -0.001 0.000 0.276 68 K C -2.121 174.514 176.600 0.058 0.000 0.956 68 K CA -0.325 56.019 56.287 0.095 0.000 0.857 68 K CB 1.942 34.502 32.500 0.100 0.000 1.431 68 K HN 0.834 nan 8.250 nan 0.000 0.420 69 S N 1.897 117.627 115.700 0.051 0.000 2.382 69 S HA 0.512 4.982 4.470 -0.001 0.000 0.228 69 S C 0.091 174.707 174.600 0.026 0.000 0.996 69 S CA 0.560 58.779 58.200 0.032 0.000 1.094 69 S CB 0.348 63.566 63.200 0.030 0.000 1.209 69 S HN 1.204 nan 8.310 nan 0.000 0.420 70 G N 5.251 114.058 108.800 0.013 0.000 2.574 70 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.301 70 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.301 70 G C 0.449 175.351 174.900 0.004 0.000 1.166 70 G CA 0.750 45.852 45.100 0.003 0.000 0.971 70 G HN 0.729 nan 8.290 nan 0.000 0.542 71 N N 0.708 119.412 118.700 0.008 0.000 2.230 71 N HA 0.334 5.074 4.740 -0.001 0.000 0.202 71 N C -0.385 175.144 175.510 0.032 0.000 1.119 71 N CA 0.545 53.599 53.050 0.007 0.000 0.851 71 N CB 0.675 39.161 38.487 -0.001 0.000 0.990 71 N HN 0.393 nan 8.380 nan 0.000 0.497 72 T N 0.767 115.352 114.554 0.051 0.000 2.791 72 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 72 T C -0.283 174.492 174.700 0.124 0.000 0.999 72 T CA -0.601 61.550 62.100 0.084 0.000 0.952 72 T CB 1.516 70.431 68.868 0.078 0.000 0.938 72 T HN 0.068 nan 8.240 nan 0.000 0.444 73 A N 3.046 125.975 122.820 0.182 0.000 2.293 73 A HA 0.811 5.131 4.320 -0.001 0.000 0.302 73 A C 0.095 177.934 177.584 0.425 0.000 1.119 73 A CA -0.568 51.648 52.037 0.298 0.000 0.823 73 A CB 0.689 19.887 19.000 0.330 0.000 1.097 73 A HN 0.695 nan 8.150 nan 0.000 0.491 74 S N -0.041 115.878 115.700 0.365 0.000 2.536 74 S HA 0.576 5.045 4.470 -0.001 0.000 0.287 74 S C -1.156 173.353 174.600 -0.151 0.000 1.101 74 S CA -0.426 57.872 58.200 0.164 0.000 0.950 74 S CB 1.437 64.660 63.200 0.038 0.000 1.056 74 S HN 0.797 nan 8.310 nan 0.000 0.481 75 L N 2.871 123.673 121.223 -0.702 0.000 2.313 75 L HA 0.700 5.040 4.340 -0.001 0.000 0.283 75 L C -0.614 175.941 176.870 -0.525 0.000 1.013 75 L CA 0.334 54.606 54.840 -0.947 0.000 0.816 75 L CB 1.453 42.458 42.059 -1.757 0.000 1.236 75 L HN 0.625 nan 8.230 nan 0.000 0.419 76 T N 6.359 120.700 114.554 -0.355 0.000 2.807 76 T HA 0.625 4.974 4.350 -0.001 0.000 0.279 76 T C -0.277 174.227 174.700 -0.327 0.000 0.993 76 T CA -0.160 61.769 62.100 -0.286 0.000 0.970 76 T CB 0.993 69.746 68.868 -0.190 0.000 0.950 76 T HN 0.442 nan 8.240 nan 0.000 0.441 77 I N 3.164 123.505 120.570 -0.383 0.000 2.382 77 I HA 0.425 4.595 4.170 -0.001 0.000 0.286 77 I C 0.510 176.399 176.117 -0.380 0.000 1.002 77 I CA -0.708 60.274 61.300 -0.529 0.000 1.135 77 I CB 1.517 39.152 38.000 -0.608 0.000 1.288 77 I HN 0.641 nan 8.210 nan 0.000 0.448 78 S N 3.500 118.988 115.700 -0.354 0.000 2.664 78 S HA 0.725 5.195 4.470 -0.001 0.000 0.304 78 S C 0.863 175.338 174.600 -0.210 0.000 1.099 78 S CA -0.014 58.049 58.200 -0.229 0.000 1.003 78 S CB 1.738 64.838 63.200 -0.166 0.000 1.092 78 S HN 1.156 nan 8.310 nan 0.000 0.525 79 G N 0.250 108.966 108.800 -0.140 0.000 2.321 79 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.287 79 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.287 79 G C -0.022 174.813 174.900 -0.109 0.000 1.018 79 G CA 0.193 45.230 45.100 -0.105 0.000 0.855 79 G HN 1.046 nan 8.290 nan 0.000 0.507 80 L N -0.179 120.967 121.223 -0.127 0.000 2.720 80 L HA 0.075 4.415 4.340 -0.001 0.000 0.289 80 L C 0.797 177.637 176.870 -0.051 0.000 1.232 80 L CA 1.171 55.947 54.840 -0.106 0.000 0.915 80 L CB 0.189 42.193 42.059 -0.091 0.000 1.184 80 L HN 0.570 nan 8.230 nan 0.000 0.491 81 Q N 3.062 122.851 119.800 -0.020 0.000 2.387 81 Q HA 0.518 4.858 4.340 -0.001 0.000 0.273 81 Q C 0.957 176.976 176.000 0.032 0.000 1.089 81 Q CA -0.269 55.538 55.803 0.007 0.000 0.824 81 Q CB 1.611 30.364 28.738 0.025 0.000 1.367 81 Q HN 0.743 nan 8.270 nan 0.000 0.443 82 A N 1.546 124.377 122.820 0.019 0.000 1.971 82 A HA -0.301 4.019 4.320 -0.001 0.000 0.222 82 A C 1.502 179.125 177.584 0.065 0.000 1.182 82 A CA 2.282 54.331 52.037 0.020 0.000 0.649 82 A CB -0.334 18.658 19.000 -0.014 0.000 0.818 82 A HN 0.803 nan 8.150 nan 0.000 0.458 83 E N 0.098 120.351 120.200 0.088 0.000 2.347 83 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 83 E C 1.067 177.839 176.600 0.286 0.000 1.008 83 E CA 0.927 57.414 56.400 0.145 0.000 0.852 83 E CB -0.111 29.654 29.700 0.109 0.000 0.783 83 E HN 0.586 nan 8.360 nan 0.000 0.505 84 D N 0.710 121.261 120.400 0.251 0.000 2.347 84 D HA -0.090 4.550 4.640 -0.001 0.000 0.215 84 D C 0.222 176.713 176.300 0.319 0.000 0.976 84 D CA 0.342 54.548 54.000 0.345 0.000 0.884 84 D CB -0.122 40.812 40.800 0.223 0.000 0.915 84 D HN 0.272 nan 8.370 nan 0.000 0.526 85 E N 0.616 120.946 120.200 0.217 0.000 2.406 85 E HA 0.294 4.644 4.350 -0.001 0.000 0.258 85 E C -0.563 176.091 176.600 0.091 0.000 1.043 85 E CA -0.226 56.270 56.400 0.161 0.000 0.929 85 E CB 0.283 30.047 29.700 0.108 0.000 0.969 85 E HN 0.121 nan 8.360 nan 0.000 0.462 86 A N 4.570 127.419 122.820 0.048 0.000 2.441 86 A HA 0.239 4.559 4.320 -0.001 0.000 0.295 86 A C -1.732 175.757 177.584 -0.157 0.000 0.992 86 A CA -0.944 50.959 52.037 -0.222 0.000 0.603 86 A CB 0.855 19.434 19.000 -0.701 0.000 1.385 86 A HN 0.595 nan 8.150 nan 0.000 0.470 87 D N 0.012 120.237 120.400 -0.293 0.000 2.163 87 D HA 0.637 5.277 4.640 -0.001 0.000 0.248 87 D C -1.414 174.613 176.300 -0.456 0.000 1.035 87 D CA 0.719 54.576 54.000 -0.238 0.000 0.872 87 D CB 1.104 41.801 40.800 -0.172 0.000 1.183 87 D HN 0.386 nan 8.370 nan 0.000 0.445 88 Y N 0.665 120.828 120.300 -0.228 0.000 2.442 88 Y HA 0.379 4.929 4.550 -0.001 0.000 0.344 88 Y C -0.748 175.069 175.900 -0.138 0.000 0.976 88 Y CA -0.975 57.139 58.100 0.023 0.000 1.040 88 Y CB 1.602 40.174 38.460 0.187 0.000 1.228 88 Y HN 0.224 nan 8.280 nan 0.000 0.451 89 Y N 1.717 122.349 120.300 0.552 0.000 2.391 89 Y HA 0.525 5.075 4.550 -0.001 0.000 0.341 89 Y C 0.225 176.359 175.900 0.390 0.000 0.965 89 Y CA -1.435 56.932 58.100 0.444 0.000 1.067 89 Y CB 1.234 39.932 38.460 0.397 0.000 1.199 89 Y HN 0.780 nan 8.280 nan 0.000 0.450 90 c N 0.235 118.867 118.600 0.053 0.000 2.411 90 c HA 0.764 5.334 4.570 -0.001 0.000 0.358 90 c C -0.589 173.585 174.090 0.140 0.000 1.349 90 c CA -0.996 55.060 56.329 -0.455 0.000 2.326 90 c CB 0.729 42.545 42.510 -1.156 0.000 2.166 90 c HN 1.031 nan 8.230 nan 0.000 0.609 91 W N -0.132 121.044 121.300 -0.206 0.000 3.419 91 W HA 0.544 5.204 4.660 -0.000 0.000 0.298 91 W C -1.147 175.311 176.519 -0.102 0.000 1.260 91 W CA 0.086 57.316 57.345 -0.190 0.000 1.199 91 W CB 1.170 30.518 29.460 -0.186 0.000 1.349 91 W HN 0.948 nan 8.180 nan 0.000 0.557 92 S N 4.286 119.672 115.700 -0.523 0.000 2.541 92 S HA 0.539 5.008 4.470 -0.001 0.000 0.271 92 S C -1.376 172.687 174.600 -0.895 0.000 1.133 92 S CA -0.678 57.225 58.200 -0.495 0.000 0.876 92 S CB 0.639 63.719 63.200 -0.201 0.000 1.105 92 S HN 0.524 nan 8.310 nan 0.000 0.470 93 F N 3.358 122.822 119.950 -0.809 0.000 2.553 93 F HA 0.530 5.056 4.527 -0.000 0.000 0.356 93 F C 0.655 176.076 175.800 -0.631 0.000 1.142 93 F CA 0.133 57.633 58.000 -0.834 0.000 1.322 93 F CB 0.871 39.483 39.000 -0.645 0.000 1.126 93 F HN 0.596 nan 8.300 nan 0.000 0.599 94 A N 3.730 125.647 122.820 -1.506 0.000 2.709 94 A HA 0.535 4.854 4.320 -0.001 0.000 0.241 94 A C 0.852 177.622 177.584 -1.357 0.000 0.879 94 A CA 0.280 51.603 52.037 -1.189 0.000 1.120 94 A CB -0.499 17.644 19.000 -1.429 0.000 1.226 94 A HN 1.806 nan 8.150 nan 0.000 0.468 95 G N 0.796 108.383 108.800 -2.020 0.000 4.039 95 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.220 95 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.220 95 G C 1.252 175.782 174.900 -0.618 0.000 1.391 95 G CA 1.023 45.501 45.100 -1.037 0.000 0.920 95 G HN 1.955 nan 8.290 nan 0.000 0.599 96 S N -0.223 115.223 115.700 -0.423 0.000 2.749 96 S HA 0.670 5.139 4.470 -0.001 0.000 0.246 96 S C 0.006 174.620 174.600 0.023 0.000 1.023 96 S CA 0.552 58.697 58.200 -0.091 0.000 1.012 96 S CB 0.041 63.264 63.200 0.038 0.000 0.942 96 S HN 2.143 nan 8.310 nan 0.000 0.531 97 Y N -2.610 117.463 120.300 -0.380 0.000 2.779 97 Y HA 0.736 5.286 4.550 -0.001 0.000 0.340 97 Y C -1.969 173.593 175.900 -0.564 0.000 1.252 97 Y CA -1.978 55.949 58.100 -0.289 0.000 1.072 97 Y CB 0.320 38.692 38.460 -0.146 0.000 1.343 97 Y HN -0.051 nan 8.280 nan 0.000 0.450 98 Y N 0.692 120.948 120.300 -0.073 0.000 2.509 98 Y HA 0.733 5.283 4.550 -0.001 0.000 0.341 98 Y C -0.728 175.058 175.900 -0.189 0.000 1.038 98 Y CA -1.181 56.718 58.100 -0.334 0.000 1.089 98 Y CB 2.338 40.663 38.460 -0.225 0.000 1.241 98 Y HN 0.672 nan 8.280 nan 0.000 0.468 99 V N 3.614 123.357 119.914 -0.285 0.000 2.733 99 V HA 0.504 4.624 4.120 -0.001 0.000 0.306 99 V C -1.543 174.417 176.094 -0.223 0.000 1.084 99 V CA -0.983 61.266 62.300 -0.085 0.000 0.905 99 V CB 1.010 32.864 31.823 0.052 0.000 1.010 99 V HN 0.585 nan 8.190 nan 0.000 0.424 100 F N 4.380 124.393 119.950 0.105 0.000 2.389 100 F HA 0.682 5.209 4.527 -0.001 0.000 0.337 100 F C 1.374 177.260 175.800 0.144 0.000 1.112 100 F CA 0.884 58.978 58.000 0.156 0.000 1.192 100 F CB 1.213 40.263 39.000 0.084 0.000 1.185 100 F HN 0.664 nan 8.300 nan 0.000 0.552 101 G N 0.132 109.153 108.800 0.368 0.000 2.683 101 G HA2 0.283 4.243 3.960 -0.001 0.000 0.260 101 G HA3 0.283 4.243 3.960 -0.001 0.000 0.260 101 G C 0.811 175.931 174.900 0.367 0.000 1.238 101 G CA 0.012 45.277 45.100 0.275 0.000 0.934 101 G HN 0.733 nan 8.290 nan 0.000 0.534 102 T N -2.857 111.851 114.554 0.256 0.000 3.088 102 T HA 0.408 4.758 4.350 -0.001 0.000 0.259 102 T C 1.231 176.072 174.700 0.235 0.000 1.122 102 T CA 0.892 63.130 62.100 0.230 0.000 1.095 102 T CB -0.344 68.613 68.868 0.149 0.000 0.930 102 T HN 2.251 nan 8.240 nan 0.000 0.508 103 G N 0.172 109.068 108.800 0.160 0.000 2.785 103 G HA2 0.091 4.050 3.960 -0.001 0.000 0.686 103 G HA3 0.091 4.050 3.960 -0.001 0.000 0.686 103 G C -0.621 174.239 174.900 -0.067 0.000 1.155 103 G CA -0.606 44.384 45.100 -0.183 0.000 0.760 103 G HN 0.498 nan 8.290 nan 0.000 0.624 104 T N 1.639 116.140 114.554 -0.089 0.000 2.841 104 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 104 T C -0.614 174.115 174.700 0.048 0.000 0.991 104 T CA -0.255 61.870 62.100 0.041 0.000 0.966 104 T CB 1.767 70.706 68.868 0.119 0.000 0.962 104 T HN 0.835 nan 8.240 nan 0.000 0.438 105 D N 2.957 123.389 120.400 0.054 0.000 2.313 105 D HA 0.345 4.985 4.640 -0.001 0.000 0.239 105 D C -0.566 175.795 176.300 0.102 0.000 1.142 105 D CA -0.335 53.708 54.000 0.073 0.000 0.847 105 D CB 0.757 41.593 40.800 0.060 0.000 1.082 105 D HN 0.151 nan 8.370 nan 0.000 0.480 106 V N 4.404 124.410 119.914 0.155 0.000 2.370 106 V HA 0.387 4.506 4.120 -0.001 0.000 0.279 106 V C 0.406 176.572 176.094 0.121 0.000 1.029 106 V CA -0.458 61.922 62.300 0.133 0.000 0.870 106 V CB 1.565 33.487 31.823 0.164 0.000 0.984 106 V HN 0.645 nan 8.190 nan 0.000 0.451 107 T N 4.593 119.202 114.554 0.091 0.000 2.823 107 T HA 0.568 4.918 4.350 -0.001 0.000 0.279 107 T C -0.371 174.375 174.700 0.076 0.000 0.998 107 T CA -0.394 61.764 62.100 0.097 0.000 0.994 107 T CB 1.741 70.677 68.868 0.114 0.000 0.960 107 T HN 0.324 nan 8.240 nan 0.000 0.448 108 V N 4.977 124.934 119.914 0.071 0.000 2.370 108 V HA 0.433 4.553 4.120 -0.001 0.000 0.283 108 V C 0.212 176.334 176.094 0.047 0.000 1.023 108 V CA -0.639 61.688 62.300 0.045 0.000 0.857 108 V CB 0.824 32.666 31.823 0.031 0.000 0.985 108 V HN 0.725 nan 8.190 nan 0.000 0.443 109 L N 3.622 124.876 121.223 0.052 0.000 3.011 109 L HA 0.857 5.196 4.340 -0.001 0.000 0.185 109 L C 1.576 178.467 176.870 0.034 0.000 1.457 109 L CA 0.458 55.345 54.840 0.078 0.000 1.482 109 L CB -0.118 42.001 42.059 0.101 0.000 2.432 109 L HN 0.839 nan 8.230 nan 0.000 0.546 110 G N -0.419 108.413 108.800 0.053 0.000 2.536 110 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.280 110 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.280 110 G C -0.145 174.745 174.900 -0.016 0.000 1.152 110 G CA 0.560 45.674 45.100 0.025 0.000 0.970 110 G HN 1.095 nan 8.290 nan 0.000 0.549 111 Q N -0.551 119.197 119.800 -0.086 0.000 3.158 111 Q HA -0.055 4.285 4.340 -0.001 0.000 0.037 111 Q C -2.446 173.479 176.000 -0.124 0.000 1.668 111 Q CA 0.863 56.542 55.803 -0.207 0.000 0.277 111 Q CB -0.811 27.642 28.738 -0.475 0.000 0.584 111 Q HN 0.759 nan 8.270 nan 0.000 0.322 112 P HA 0.087 nan 4.420 nan 0.000 0.274 112 P C -0.805 176.615 177.300 0.199 0.000 1.237 112 P CA -0.278 62.863 63.100 0.068 0.000 0.793 112 P CB 0.612 32.338 31.700 0.044 0.000 0.977 113 K N 0.838 121.383 120.400 0.242 0.000 2.530 113 K HA 0.257 4.577 4.320 -0.001 0.000 0.280 113 K C -0.441 176.308 176.600 0.249 0.000 1.004 113 K CA 0.278 56.739 56.287 0.291 0.000 1.071 113 K CB -0.181 32.437 32.500 0.197 0.000 0.876 113 K HN 0.578 nan 8.250 nan 0.000 0.487 114 A N 4.607 127.617 122.820 0.316 0.000 2.356 114 A HA 0.361 4.680 4.320 -0.001 0.000 0.310 114 A C -1.005 176.706 177.584 0.212 0.000 1.075 114 A CA -0.929 51.239 52.037 0.218 0.000 0.746 114 A CB 0.908 20.019 19.000 0.185 0.000 1.221 114 A HN 0.873 nan 8.150 nan 0.000 0.443 115 N N 2.527 121.310 118.700 0.137 0.000 2.509 115 N HA 0.531 5.271 4.740 -0.001 0.000 0.287 115 N C -2.615 172.900 175.510 0.009 0.000 1.121 115 N CA -1.172 51.914 53.050 0.060 0.000 0.977 115 N CB 1.074 39.613 38.487 0.087 0.000 1.167 115 N HN 0.448 nan 8.380 nan 0.000 0.476 116 P HA -0.010 nan 4.420 nan 0.000 0.269 116 P C -0.475 176.827 177.300 0.004 0.000 1.209 116 P CA -0.112 62.989 63.100 0.000 0.000 0.776 116 P CB 0.474 32.068 31.700 -0.178 0.000 0.876 117 T N 1.263 115.841 114.554 0.041 0.000 2.743 117 T HA 0.341 4.691 4.350 -0.001 0.000 0.293 117 T C -0.386 174.310 174.700 -0.008 0.000 0.945 117 T CA -0.485 61.621 62.100 0.009 0.000 1.030 117 T CB -0.166 68.711 68.868 0.015 0.000 0.912 117 T HN 0.080 nan 8.240 nan 0.000 0.483 118 V N 5.623 125.506 119.914 -0.051 0.000 2.398 118 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 118 V C 0.409 176.440 176.094 -0.106 0.000 1.026 118 V CA -0.647 61.602 62.300 -0.086 0.000 0.868 118 V CB 1.709 33.457 31.823 -0.125 0.000 0.982 118 V HN 1.072 nan 8.190 nan 0.000 0.443 119 T N 6.325 120.808 114.554 -0.119 0.000 2.815 119 T HA 0.545 4.895 4.350 -0.001 0.000 0.289 119 T C -0.801 173.737 174.700 -0.269 0.000 1.000 119 T CA -0.263 61.712 62.100 -0.209 0.000 0.958 119 T CB 1.258 70.028 68.868 -0.163 0.000 0.944 119 T HN 0.400 nan 8.240 nan 0.000 0.442 120 L N 4.639 125.653 121.223 -0.349 0.000 2.298 120 L HA 0.698 5.037 4.340 -0.001 0.000 0.284 120 L C -1.566 175.088 176.870 -0.360 0.000 1.013 120 L CA -0.519 54.176 54.840 -0.241 0.000 0.824 120 L CB 0.226 42.208 42.059 -0.128 0.000 1.221 120 L HN 0.480 nan 8.230 nan 0.000 0.418 121 F N 6.558 126.517 119.950 0.014 0.000 2.422 121 F HA 0.677 5.203 4.527 -0.001 0.000 0.333 121 F C -1.865 173.914 175.800 -0.034 0.000 1.095 121 F CA -1.778 56.223 58.000 0.002 0.000 1.038 121 F CB 1.076 40.066 39.000 -0.017 0.000 1.156 121 F HN 0.422 nan 8.300 nan 0.000 0.483 122 P HA 0.318 nan 4.420 nan 0.000 0.281 122 P C -2.789 174.370 177.300 -0.236 0.000 1.281 122 P CA -2.042 60.970 63.100 -0.147 0.000 0.811 122 P CB 0.368 32.103 31.700 0.060 0.000 1.154 123 P HA 0.026 nan 4.420 nan 0.000 0.267 123 P C 0.224 177.410 177.300 -0.191 0.000 1.200 123 P CA 0.442 63.297 63.100 -0.408 0.000 0.772 123 P CB 0.065 31.376 31.700 -0.648 0.000 0.855 124 S N 0.649 116.280 115.700 -0.114 0.000 2.645 124 S HA 0.213 4.682 4.470 -0.001 0.000 0.266 124 S C 1.330 175.916 174.600 -0.024 0.000 1.258 124 S CA -0.401 57.770 58.200 -0.048 0.000 0.990 124 S CB 0.619 63.786 63.200 -0.056 0.000 0.967 124 S HN 0.311 nan 8.310 nan 0.000 0.556 125 S N 0.501 116.207 115.700 0.010 0.000 2.353 125 S HA -0.167 4.302 4.470 -0.001 0.000 0.222 125 S C 1.787 176.391 174.600 0.006 0.000 1.035 125 S CA 1.525 59.739 58.200 0.024 0.000 1.025 125 S CB -0.702 62.517 63.200 0.031 0.000 0.902 125 S HN 0.881 nan 8.310 nan 0.000 0.440 126 E N 0.605 120.801 120.200 -0.007 0.000 2.171 126 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 126 E C 2.060 178.647 176.600 -0.022 0.000 0.997 126 E CA 1.198 57.590 56.400 -0.014 0.000 0.810 126 E CB -0.029 29.659 29.700 -0.021 0.000 0.738 126 E HN 0.596 nan 8.360 nan 0.000 0.467 127 E N -0.151 120.029 120.200 -0.035 0.000 2.086 127 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 127 E C 2.258 178.835 176.600 -0.038 0.000 0.975 127 E CA 0.262 56.633 56.400 -0.048 0.000 0.813 127 E CB 0.066 29.719 29.700 -0.079 0.000 0.768 127 E HN 0.265 nan 8.360 nan 0.000 0.457 128 L N 1.022 122.230 121.223 -0.026 0.000 2.012 128 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 128 L C 2.695 179.576 176.870 0.018 0.000 1.073 128 L CA 1.042 55.886 54.840 0.007 0.000 0.748 128 L CB -0.399 41.690 42.059 0.049 0.000 0.891 128 L HN 0.172 nan 8.230 nan 0.000 0.431 129 Q N -0.277 119.532 119.800 0.015 0.000 2.368 129 Q HA -0.140 4.200 4.340 -0.001 0.000 0.210 129 Q C 1.965 177.967 176.000 0.004 0.000 0.982 129 Q CA 1.423 57.234 55.803 0.013 0.000 0.884 129 Q CB -0.136 28.608 28.738 0.011 0.000 0.933 129 Q HN 0.545 nan 8.270 nan 0.000 0.460 130 A N 0.252 123.069 122.820 -0.004 0.000 2.307 130 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 130 A C 0.679 178.257 177.584 -0.010 0.000 1.228 130 A CA 0.069 52.100 52.037 -0.010 0.000 0.857 130 A CB -0.320 18.668 19.000 -0.020 0.000 0.897 130 A HN 0.568 nan 8.150 nan 0.000 0.495 131 N N -1.118 117.581 118.700 -0.002 0.000 2.714 131 N HA -0.143 4.597 4.740 -0.001 0.000 0.250 131 N C -0.792 174.713 175.510 -0.009 0.000 1.117 131 N CA 0.751 53.803 53.050 0.002 0.000 0.719 131 N CB -0.358 38.132 38.487 0.005 0.000 1.081 131 N HN 0.345 nan 8.380 nan 0.000 0.557 132 K N 0.067 120.452 120.400 -0.025 0.000 2.400 132 K HA 0.817 5.137 4.320 -0.001 0.000 0.246 132 K C -0.828 175.727 176.600 -0.076 0.000 0.995 132 K CA -0.385 55.874 56.287 -0.047 0.000 0.840 132 K CB 2.181 34.649 32.500 -0.054 0.000 1.293 132 K HN 0.163 nan 8.250 nan 0.000 0.445 133 A N 0.891 123.641 122.820 -0.117 0.000 2.485 133 A HA 0.518 4.838 4.320 -0.001 0.000 0.285 133 A C -1.188 176.245 177.584 -0.252 0.000 1.045 133 A CA -0.564 51.345 52.037 -0.215 0.000 0.792 133 A CB 1.046 19.900 19.000 -0.243 0.000 1.307 133 A HN 0.453 nan 8.150 nan 0.000 0.406 134 T N 2.944 117.347 114.554 -0.253 0.000 2.809 134 T HA 0.535 4.885 4.350 -0.001 0.000 0.284 134 T C -0.686 173.876 174.700 -0.230 0.000 0.992 134 T CA -0.291 61.696 62.100 -0.189 0.000 0.957 134 T CB 0.829 69.674 68.868 -0.037 0.000 0.942 134 T HN 0.398 nan 8.240 nan 0.000 0.439 135 L N 3.791 124.843 121.223 -0.285 0.000 2.265 135 L HA 0.489 4.829 4.340 -0.001 0.000 0.288 135 L C -0.286 176.591 176.870 0.013 0.000 1.058 135 L CA -0.278 54.456 54.840 -0.177 0.000 0.809 135 L CB 1.274 43.158 42.059 -0.291 0.000 1.179 135 L HN 0.430 nan 8.230 nan 0.000 0.429 136 V N 2.780 122.754 119.914 0.101 0.000 2.334 136 V HA 0.256 4.376 4.120 -0.001 0.000 0.281 136 V C -0.318 175.820 176.094 0.074 0.000 1.016 136 V CA -0.620 61.665 62.300 -0.026 0.000 0.832 136 V CB 1.477 33.294 31.823 -0.010 0.000 0.999 136 V HN 0.843 nan 8.190 nan 0.000 0.439 137 c N 7.792 126.411 118.600 0.032 0.000 2.239 137 c HA 0.634 5.204 4.570 -0.001 0.000 0.323 137 c C -0.072 173.967 174.090 -0.084 0.000 1.205 137 c CA -0.561 55.732 56.329 -0.061 0.000 1.584 137 c CB -1.135 41.247 42.510 -0.213 0.000 2.201 137 c HN 0.833 nan 8.230 nan 0.000 0.475 138 L N 7.264 128.460 121.223 -0.045 0.000 2.282 138 L HA 0.605 4.945 4.340 -0.001 0.000 0.288 138 L C -0.308 176.568 176.870 0.009 0.000 1.033 138 L CA -0.273 54.571 54.840 0.007 0.000 0.807 138 L CB 1.214 43.312 42.059 0.066 0.000 1.209 138 L HN 0.519 nan 8.230 nan 0.000 0.423 139 I N 2.878 123.485 120.570 0.062 0.000 2.410 139 I HA 0.427 4.596 4.170 -0.001 0.000 0.286 139 I C -0.060 176.211 176.117 0.257 0.000 1.009 139 I CA -0.071 61.288 61.300 0.098 0.000 1.111 139 I CB 1.863 39.886 38.000 0.039 0.000 1.262 139 I HN 0.658 nan 8.210 nan 0.000 0.443 140 S N 2.706 118.545 115.700 0.231 0.000 2.697 140 S HA 0.479 4.949 4.470 -0.001 0.000 0.289 140 S C -0.554 174.171 174.600 0.208 0.000 1.149 140 S CA -0.773 57.550 58.200 0.206 0.000 0.850 140 S CB 1.921 65.180 63.200 0.098 0.000 1.151 140 S HN 0.704 nan 8.310 nan 0.000 0.491 141 D N 0.548 120.992 120.400 0.073 0.000 2.686 141 D HA -0.151 4.489 4.640 -0.001 0.000 0.235 141 D C -0.431 175.945 176.300 0.128 0.000 1.160 141 D CA 1.278 55.308 54.000 0.051 0.000 0.645 141 D CB -1.737 39.094 40.800 0.052 0.000 1.039 141 D HN 0.574 nan 8.370 nan 0.000 0.423 142 F N -1.122 118.851 119.950 0.039 0.000 2.507 142 F HA 0.727 5.254 4.527 -0.001 0.000 0.327 142 F C -0.684 175.250 175.800 0.222 0.000 1.068 142 F CA -1.461 56.516 58.000 -0.038 0.000 0.965 142 F CB 1.407 40.175 39.000 -0.387 0.000 1.192 142 F HN -0.095 nan 8.300 nan 0.000 0.476 143 Y N 2.860 123.332 120.300 0.287 0.000 2.399 143 Y HA 0.540 5.090 4.550 -0.001 0.000 0.327 143 Y C -3.015 173.168 175.900 0.472 0.000 1.111 143 Y CA -2.496 55.815 58.100 0.352 0.000 1.047 143 Y CB 2.426 41.023 38.460 0.227 0.000 1.259 143 Y HN 0.458 nan 8.280 nan 0.000 0.434 144 P HA 0.266 nan 4.420 nan 0.000 0.277 144 P C -0.183 177.029 177.300 -0.147 0.000 1.271 144 P CA -0.316 62.360 63.100 -0.708 0.000 0.795 144 P CB 0.851 32.217 31.700 -0.556 0.000 1.101 145 G N -0.264 108.130 108.800 -0.677 0.000 3.213 145 G HA2 0.460 4.420 3.960 -0.001 0.000 0.263 145 G HA3 0.460 4.420 3.960 -0.001 0.000 0.263 145 G C -0.347 174.354 174.900 -0.332 0.000 0.829 145 G CA 0.046 44.466 45.100 -1.133 0.000 1.983 145 G HN 0.627 nan 8.290 nan 0.000 0.616 146 A N 0.365 123.231 122.820 0.077 0.000 2.488 146 A HA 0.776 5.095 4.320 -0.001 0.000 0.295 146 A C -0.689 176.903 177.584 0.013 0.000 1.045 146 A CA -0.445 51.610 52.037 0.030 0.000 0.703 146 A CB 1.638 20.610 19.000 -0.046 0.000 1.271 146 A HN 1.380 nan 8.150 nan 0.000 0.400 147 V N -1.162 118.691 119.914 -0.101 0.000 3.114 147 V HA 0.921 5.041 4.120 -0.001 0.000 0.308 147 V C -0.431 175.588 176.094 -0.124 0.000 1.168 147 V CA -0.694 61.478 62.300 -0.213 0.000 1.015 147 V CB 1.522 33.028 31.823 -0.528 0.000 1.050 147 V HN 0.838 nan 8.190 nan 0.000 0.433 148 T N 1.806 116.290 114.554 -0.116 0.000 2.807 148 T HA 0.690 5.039 4.350 -0.001 0.000 0.279 148 T C -0.542 174.096 174.700 -0.104 0.000 0.993 148 T CA -0.416 61.636 62.100 -0.081 0.000 0.970 148 T CB 1.605 70.438 68.868 -0.057 0.000 0.950 148 T HN 0.734 nan 8.240 nan 0.000 0.441 149 V N 2.691 122.559 119.914 -0.077 0.000 2.370 149 V HA 0.770 4.889 4.120 -0.001 0.000 0.283 149 V C 0.059 176.112 176.094 -0.069 0.000 1.023 149 V CA -0.788 61.440 62.300 -0.119 0.000 0.857 149 V CB 1.177 32.941 31.823 -0.099 0.000 0.985 149 V HN 1.081 nan 8.190 nan 0.000 0.443 150 A N 4.711 127.453 122.820 -0.130 0.000 2.342 150 A HA 0.822 5.142 4.320 -0.001 0.000 0.323 150 A C -1.371 176.144 177.584 -0.116 0.000 1.125 150 A CA -0.552 51.461 52.037 -0.040 0.000 0.785 150 A CB 0.832 19.820 19.000 -0.021 0.000 1.221 150 A HN 0.787 nan 8.150 nan 0.000 0.463 151 W N 1.771 123.085 121.300 0.023 0.000 2.516 151 W HA 0.638 5.297 4.660 -0.001 0.000 0.343 151 W C 0.134 176.680 176.519 0.045 0.000 1.094 151 W CA -0.180 57.195 57.345 0.050 0.000 1.250 151 W CB 1.576 31.080 29.460 0.073 0.000 1.308 151 W HN 0.409 nan 8.180 nan 0.000 0.588 152 K N 1.464 122.054 120.400 0.317 0.000 2.477 152 K HA 0.825 5.144 4.320 -0.001 0.000 0.255 152 K C -1.342 175.270 176.600 0.020 0.000 0.952 152 K CA -1.176 55.190 56.287 0.132 0.000 0.826 152 K CB 1.925 34.451 32.500 0.044 0.000 1.331 152 K HN 0.452 nan 8.250 nan 0.000 0.437 153 A N 1.771 124.459 122.820 -0.220 0.000 2.375 153 A HA 0.600 4.920 4.320 -0.001 0.000 0.295 153 A C -0.509 176.864 177.584 -0.351 0.000 1.066 153 A CA -0.299 51.306 52.037 -0.720 0.000 0.722 153 A CB 0.357 18.717 19.000 -1.067 0.000 1.206 153 A HN 0.813 nan 8.150 nan 0.000 0.435 154 D N 0.842 121.085 120.400 -0.261 0.000 3.608 154 D HA -0.259 4.381 4.640 -0.001 0.000 0.152 154 D C 1.440 177.702 176.300 -0.063 0.000 0.971 154 D CA 2.959 56.913 54.000 -0.077 0.000 1.072 154 D CB -1.030 39.782 40.800 0.020 0.000 0.507 154 D HN 0.960 nan 8.370 nan 0.000 0.520 155 G N -0.912 107.871 108.800 -0.030 0.000 2.830 155 G HA2 0.239 4.199 3.960 -0.001 0.000 0.172 155 G HA3 0.239 4.199 3.960 -0.001 0.000 0.172 155 G C -0.396 174.492 174.900 -0.021 0.000 1.782 155 G CA 0.995 46.082 45.100 -0.020 0.000 0.900 155 G HN 0.886 nan 8.290 nan 0.000 0.389 156 S N 1.684 117.381 115.700 -0.005 0.000 4.616 156 S HA -0.095 4.375 4.470 -0.001 0.000 0.727 156 S C -2.139 172.465 174.600 0.006 0.000 1.134 156 S CA 0.394 58.597 58.200 0.004 0.000 1.201 156 S CB -0.337 62.872 63.200 0.014 0.000 2.276 156 S HN 0.497 nan 8.310 nan 0.000 0.320 157 P HA 0.183 nan 4.420 nan 0.000 0.268 157 P C -0.247 177.096 177.300 0.073 0.000 1.208 157 P CA -0.187 62.949 63.100 0.061 0.000 0.777 157 P CB 0.607 32.341 31.700 0.057 0.000 0.875 158 V N 2.224 122.212 119.914 0.125 0.000 2.680 158 V HA 0.408 4.528 4.120 -0.001 0.000 0.309 158 V C 0.515 176.684 176.094 0.124 0.000 1.052 158 V CA -0.372 61.998 62.300 0.118 0.000 0.908 158 V CB 1.926 33.834 31.823 0.140 0.000 1.001 158 V HN 0.543 nan 8.190 nan 0.000 0.431 159 K N 3.418 123.865 120.400 0.077 0.000 2.548 159 K HA 0.456 4.775 4.320 -0.001 0.000 0.209 159 K C 0.565 177.185 176.600 0.033 0.000 1.420 159 K CA 0.576 56.905 56.287 0.069 0.000 0.985 159 K CB 1.363 33.901 32.500 0.062 0.000 1.249 159 K HN 0.850 nan 8.250 nan 0.000 0.557 160 A N 0.316 123.147 122.820 0.019 0.000 2.425 160 A HA 0.464 4.783 4.320 -0.001 0.000 0.249 160 A C 0.927 178.485 177.584 -0.042 0.000 1.084 160 A CA 0.880 52.916 52.037 -0.001 0.000 0.781 160 A CB -0.240 18.766 19.000 0.010 0.000 1.019 160 A HN 0.503 nan 8.150 nan 0.000 0.490 161 G N 0.522 109.293 108.800 -0.049 0.000 2.155 161 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.257 161 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.257 161 G C 0.197 175.021 174.900 -0.126 0.000 0.983 161 G CA 0.304 45.352 45.100 -0.087 0.000 0.676 161 G HN 1.342 nan 8.290 nan 0.000 0.528 162 V N 0.893 120.752 119.914 -0.092 0.000 2.546 162 V HA 0.560 4.679 4.120 -0.001 0.000 0.284 162 V C 0.150 176.264 176.094 0.034 0.000 1.050 162 V CA -0.267 61.994 62.300 -0.065 0.000 0.981 162 V CB 1.640 33.482 31.823 0.031 0.000 0.990 162 V HN 0.330 nan 8.190 nan 0.000 0.474 163 E N 2.685 122.943 120.200 0.097 0.000 2.260 163 E HA 0.450 4.799 4.350 -0.001 0.000 0.266 163 E C -1.143 175.598 176.600 0.235 0.000 0.887 163 E CA -0.470 56.010 56.400 0.133 0.000 0.777 163 E CB 2.370 32.118 29.700 0.081 0.000 1.205 163 E HN 0.647 nan 8.360 nan 0.000 0.414 164 T N 1.399 116.069 114.554 0.193 0.000 2.824 164 T HA 0.338 4.687 4.350 -0.001 0.000 0.282 164 T C 0.388 175.186 174.700 0.163 0.000 0.993 164 T CA -0.739 61.482 62.100 0.201 0.000 0.967 164 T CB 1.540 70.509 68.868 0.169 0.000 0.960 164 T HN 0.520 nan 8.240 nan 0.000 0.441 165 T N 1.084 115.746 114.554 0.181 0.000 2.766 165 T HA 0.396 4.746 4.350 -0.001 0.000 0.295 165 T C 0.257 175.037 174.700 0.134 0.000 1.024 165 T CA -0.752 61.438 62.100 0.151 0.000 1.018 165 T CB 0.466 69.433 68.868 0.166 0.000 1.002 165 T HN 0.217 nan 8.240 nan 0.000 0.532 166 K N 1.705 122.177 120.400 0.121 0.000 2.154 166 K HA 0.358 4.678 4.320 -0.001 0.000 0.264 166 K C -2.446 174.247 176.600 0.155 0.000 1.008 166 K CA -2.048 54.309 56.287 0.116 0.000 0.937 166 K CB 0.723 33.281 32.500 0.097 0.000 1.002 166 K HN 0.496 nan 8.250 nan 0.000 0.469 167 P HA 0.087 nan 4.420 nan 0.000 0.267 167 P C -0.960 176.506 177.300 0.276 0.000 1.205 167 P CA 0.200 63.439 63.100 0.232 0.000 0.765 167 P CB 0.668 32.457 31.700 0.149 0.000 0.828 168 S N 1.868 117.739 115.700 0.286 0.000 2.638 168 S HA 0.511 4.980 4.470 -0.001 0.000 0.302 168 S C -0.504 174.159 174.600 0.106 0.000 1.096 168 S CA -0.952 57.385 58.200 0.228 0.000 0.953 168 S CB 1.645 64.913 63.200 0.114 0.000 1.107 168 S HN 0.282 nan 8.310 nan 0.000 0.503 169 K N 1.337 121.662 120.400 -0.124 0.000 2.211 169 K HA 0.310 4.629 4.320 -0.001 0.000 0.275 169 K C -0.247 176.226 176.600 -0.213 0.000 1.024 169 K CA -0.343 55.691 56.287 -0.423 0.000 0.887 169 K CB 0.511 32.718 32.500 -0.488 0.000 1.084 169 K HN 0.581 nan 8.250 nan 0.000 0.463 170 Q N 1.288 120.965 119.800 -0.205 0.000 2.189 170 Q HA 0.108 4.448 4.340 -0.001 0.000 0.193 170 Q C 1.351 177.287 176.000 -0.106 0.000 1.034 170 Q CA -0.170 55.566 55.803 -0.112 0.000 1.062 170 Q CB 0.557 29.245 28.738 -0.084 0.000 1.118 170 Q HN 0.787 nan 8.270 nan 0.000 0.569 171 S N 1.502 117.159 115.700 -0.072 0.000 2.444 171 S HA -0.315 4.154 4.470 -0.001 0.000 0.274 171 S C 1.062 175.609 174.600 -0.088 0.000 1.130 171 S CA 2.463 60.622 58.200 -0.069 0.000 1.243 171 S CB -0.866 62.300 63.200 -0.058 0.000 1.166 171 S HN 0.854 nan 8.310 nan 0.000 0.439 172 N N 1.311 119.951 118.700 -0.100 0.000 2.378 172 N HA 0.221 4.961 4.740 -0.001 0.000 0.243 172 N C 0.050 175.474 175.510 -0.143 0.000 1.137 172 N CA 0.517 53.506 53.050 -0.103 0.000 0.862 172 N CB -1.544 36.893 38.487 -0.084 0.000 1.116 172 N HN 0.813 nan 8.380 nan 0.000 0.499 173 N N -1.578 117.011 118.700 -0.184 0.000 2.809 173 N HA -0.281 4.459 4.740 -0.001 0.000 0.244 173 N C -0.739 174.583 175.510 -0.312 0.000 1.018 173 N CA 1.101 53.995 53.050 -0.260 0.000 0.917 173 N CB -0.907 37.482 38.487 -0.163 0.000 1.130 173 N HN 0.391 nan 8.380 nan 0.000 0.591 174 K N 0.792 121.059 120.400 -0.222 0.000 2.368 174 K HA 0.195 4.514 4.320 -0.001 0.000 0.282 174 K C -0.465 175.964 176.600 -0.285 0.000 1.035 174 K CA -0.030 56.169 56.287 -0.147 0.000 0.973 174 K CB 0.363 32.822 32.500 -0.068 0.000 0.957 174 K HN 0.073 nan 8.250 nan 0.000 0.474 175 Y N 1.037 121.141 120.300 -0.328 0.000 2.304 175 Y HA 0.374 4.924 4.550 -0.000 0.000 0.327 175 Y C 0.480 175.913 175.900 -0.778 0.000 1.209 175 Y CA -0.352 57.374 58.100 -0.624 0.000 1.299 175 Y CB 1.366 39.230 38.460 -0.994 0.000 1.249 175 Y HN 0.531 nan 8.280 nan 0.000 0.519 176 A N 1.571 124.267 122.820 -0.206 0.000 2.393 176 A HA 0.910 5.230 4.320 -0.001 0.000 0.306 176 A C -1.050 176.653 177.584 0.198 0.000 1.050 176 A CA -0.188 51.868 52.037 0.030 0.000 0.724 176 A CB 1.010 20.039 19.000 0.048 0.000 1.248 176 A HN 0.842 nan 8.150 nan 0.000 0.424 177 A N 0.768 123.803 122.820 0.360 0.000 2.443 177 A HA 0.987 5.307 4.320 -0.001 0.000 0.278 177 A C -0.174 177.519 177.584 0.182 0.000 1.252 177 A CA -0.587 51.610 52.037 0.266 0.000 0.816 177 A CB 1.380 20.553 19.000 0.289 0.000 1.369 177 A HN 1.296 nan 8.150 nan 0.000 0.446 178 S N -1.014 114.779 115.700 0.154 0.000 2.533 178 S HA 0.695 5.164 4.470 -0.001 0.000 0.271 178 S C -1.096 173.570 174.600 0.110 0.000 1.143 178 S CA -0.316 57.942 58.200 0.098 0.000 0.891 178 S CB 1.684 65.012 63.200 0.213 0.000 1.105 178 S HN 1.082 nan 8.310 nan 0.000 0.468 179 S N 1.739 117.441 115.700 0.003 0.000 2.547 179 S HA 0.777 5.247 4.470 -0.001 0.000 0.281 179 S C -2.103 172.525 174.600 0.047 0.000 1.118 179 S CA -0.403 57.900 58.200 0.171 0.000 0.947 179 S CB 0.570 63.946 63.200 0.292 0.000 1.053 179 S HN 0.543 nan 8.310 nan 0.000 0.482 180 Y N 2.799 123.228 120.300 0.214 0.000 2.376 180 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 180 Y C -0.413 175.332 175.900 -0.258 0.000 0.965 180 Y CA -0.900 57.216 58.100 0.027 0.000 1.078 180 Y CB 1.636 40.086 38.460 -0.016 0.000 1.193 180 Y HN 0.522 nan 8.280 nan 0.000 0.452 181 L N 3.205 124.130 121.223 -0.496 0.000 2.294 181 L HA 0.586 4.926 4.340 -0.001 0.000 0.283 181 L C -0.607 176.008 176.870 -0.425 0.000 1.015 181 L CA -0.248 54.140 54.840 -0.753 0.000 0.831 181 L CB 0.962 42.122 42.059 -1.499 0.000 1.217 181 L HN 0.525 nan 8.230 nan 0.000 0.420 182 S N 6.240 121.779 115.700 -0.269 0.000 2.475 182 S HA 0.681 5.151 4.470 -0.001 0.000 0.281 182 S C -0.262 174.227 174.600 -0.186 0.000 1.198 182 S CA -0.455 57.629 58.200 -0.193 0.000 1.063 182 S CB 0.572 63.699 63.200 -0.122 0.000 0.972 182 S HN 0.541 nan 8.310 nan 0.000 0.486 183 L N 2.210 123.325 121.223 -0.179 0.000 2.323 183 L HA 0.574 4.914 4.340 -0.001 0.000 0.265 183 L C 0.622 177.463 176.870 -0.048 0.000 1.012 183 L CA -0.992 53.781 54.840 -0.111 0.000 0.820 183 L CB 2.188 44.157 42.059 -0.150 0.000 1.334 183 L HN 0.627 nan 8.230 nan 0.000 0.427 184 T N -2.659 111.903 114.554 0.014 0.000 2.910 184 T HA 0.234 4.584 4.350 -0.001 0.000 0.293 184 T C -2.046 172.707 174.700 0.087 0.000 1.015 184 T CA -1.646 60.475 62.100 0.035 0.000 1.094 184 T CB 1.286 70.178 68.868 0.041 0.000 0.968 184 T HN 0.316 nan 8.240 nan 0.000 0.521 185 P HA -0.167 nan 4.420 nan 0.000 0.218 185 P C 1.408 178.820 177.300 0.187 0.000 1.146 185 P CA 1.063 64.250 63.100 0.146 0.000 0.820 185 P CB 0.077 31.834 31.700 0.096 0.000 0.778 186 E N -0.345 119.934 120.200 0.131 0.000 2.442 186 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 186 E C 1.488 178.172 176.600 0.140 0.000 1.030 186 E CA 0.623 57.091 56.400 0.113 0.000 0.869 186 E CB -0.611 29.131 29.700 0.070 0.000 0.857 186 E HN 0.472 nan 8.360 nan 0.000 0.505 187 Q N 0.044 119.959 119.800 0.192 0.000 2.302 187 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 187 Q C 1.942 178.213 176.000 0.451 0.000 0.936 187 Q CA 0.393 56.367 55.803 0.285 0.000 0.886 187 Q CB -0.368 28.536 28.738 0.277 0.000 0.986 187 Q HN 0.374 nan 8.270 nan 0.000 0.487 188 W N 2.666 124.060 121.300 0.157 0.000 2.358 188 W HA -0.176 4.483 4.660 -0.001 0.000 0.303 188 W C 0.838 177.498 176.519 0.236 0.000 1.208 188 W CA 1.199 58.638 57.345 0.157 0.000 1.274 188 W CB 0.224 29.691 29.460 0.011 0.000 1.138 188 W HN 0.006 nan 8.180 nan 0.000 0.515 189 K N 0.471 120.910 120.400 0.064 0.000 2.432 189 K HA -0.030 4.289 4.320 -0.001 0.000 0.196 189 K C 1.967 178.526 176.600 -0.068 0.000 1.038 189 K CA 1.191 57.420 56.287 -0.096 0.000 0.986 189 K CB -0.149 32.342 32.500 -0.014 0.000 0.782 189 K HN -0.084 nan 8.250 nan 0.000 0.485 190 S N -0.316 115.388 115.700 0.008 0.000 2.496 190 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 190 S C 0.066 174.464 174.600 -0.336 0.000 0.996 190 S CA 0.403 58.519 58.200 -0.139 0.000 0.927 190 S CB -0.130 62.977 63.200 -0.156 0.000 0.774 190 S HN 0.341 nan 8.310 nan 0.000 0.524 191 H N 0.095 119.125 119.070 -0.067 0.000 2.615 191 H HA 0.470 5.026 4.556 -0.001 0.000 0.346 191 H C 1.142 176.357 175.328 -0.187 0.000 1.200 191 H CA -0.868 55.091 56.048 -0.149 0.000 1.264 191 H CB 0.815 30.404 29.762 -0.290 0.000 1.699 191 H HN 0.034 nan 8.280 nan 0.000 0.567 192 R N -0.064 120.408 120.500 -0.047 0.000 2.254 192 R HA 0.229 4.568 4.340 -0.001 0.000 0.195 192 R C -0.395 175.858 176.300 -0.078 0.000 0.957 192 R CA 0.417 56.468 56.100 -0.082 0.000 1.024 192 R CB 0.452 30.717 30.300 -0.059 0.000 0.952 192 R HN 0.426 nan 8.270 nan 0.000 0.484 193 S N -0.687 114.969 115.700 -0.072 0.000 2.542 193 S HA 0.428 4.898 4.470 -0.001 0.000 0.276 193 S C -1.510 173.048 174.600 -0.070 0.000 1.148 193 S CA -1.052 57.139 58.200 -0.015 0.000 0.886 193 S CB 1.012 64.209 63.200 -0.006 0.000 1.109 193 S HN 0.145 nan 8.310 nan 0.000 0.458 194 Y N 0.825 121.227 120.300 0.170 0.000 2.429 194 Y HA 0.734 5.283 4.550 -0.001 0.000 0.342 194 Y C 0.467 176.498 175.900 0.217 0.000 1.004 194 Y CA -0.398 57.846 58.100 0.240 0.000 1.075 194 Y CB 2.646 41.358 38.460 0.420 0.000 1.214 194 Y HN 0.823 nan 8.280 nan 0.000 0.455 195 S N 1.455 117.343 115.700 0.314 0.000 2.503 195 S HA 0.456 4.926 4.470 -0.001 0.000 0.301 195 S C -1.371 173.204 174.600 -0.041 0.000 1.087 195 S CA -0.655 57.618 58.200 0.122 0.000 1.042 195 S CB 1.432 64.650 63.200 0.030 0.000 1.043 195 S HN 0.744 nan 8.310 nan 0.000 0.489 196 c N 3.789 122.197 118.600 -0.320 0.000 2.281 196 c HA 0.584 5.154 4.570 -0.001 0.000 0.323 196 c C -0.296 173.539 174.090 -0.425 0.000 1.270 196 c CA -0.355 55.526 56.329 -0.747 0.000 1.559 196 c CB -0.199 41.734 42.510 -0.962 0.000 2.239 196 c HN 0.908 nan 8.230 nan 0.000 0.488 197 Q N 5.228 124.800 119.800 -0.380 0.000 2.381 197 Q HA 0.576 4.916 4.340 -0.001 0.000 0.263 197 Q C -1.582 174.281 176.000 -0.229 0.000 1.030 197 Q CA -0.321 55.346 55.803 -0.227 0.000 0.772 197 Q CB 1.437 30.086 28.738 -0.147 0.000 1.232 197 Q HN 0.700 nan 8.270 nan 0.000 0.476 198 V N 4.027 123.817 119.914 -0.206 0.000 2.370 198 V HA 0.383 4.503 4.120 -0.001 0.000 0.283 198 V C -0.129 175.876 176.094 -0.149 0.000 1.023 198 V CA -0.387 61.792 62.300 -0.201 0.000 0.857 198 V CB 1.633 33.317 31.823 -0.230 0.000 0.985 198 V HN 0.794 nan 8.190 nan 0.000 0.443 199 T N 4.477 118.954 114.554 -0.128 0.000 2.829 199 T HA 0.502 4.852 4.350 -0.001 0.000 0.282 199 T C -0.557 174.107 174.700 -0.059 0.000 0.990 199 T CA -0.335 61.715 62.100 -0.084 0.000 1.028 199 T CB 0.714 69.539 68.868 -0.072 0.000 0.951 199 T HN 0.789 nan 8.240 nan 0.000 0.460 200 H N 2.338 121.313 119.070 -0.158 0.000 3.224 200 H HA 0.114 4.670 4.556 -0.001 0.000 0.331 200 H C -0.819 174.453 175.328 -0.094 0.000 1.002 200 H CA -0.376 55.575 56.048 -0.162 0.000 1.473 200 H CB 0.721 30.356 29.762 -0.211 0.000 1.830 200 H HN 0.756 nan 8.280 nan 0.000 0.485 201 E N 3.733 123.722 120.200 -0.351 0.000 2.257 201 E HA -0.206 4.143 4.350 -0.001 0.000 0.217 201 E C 1.035 177.549 176.600 -0.143 0.000 1.248 201 E CA 1.151 57.373 56.400 -0.296 0.000 0.691 201 E CB -1.768 27.685 29.700 -0.411 0.000 1.185 201 E HN 1.169 nan 8.360 nan 0.000 0.377 202 G N 0.391 109.130 108.800 -0.102 0.000 2.435 202 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.245 202 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.245 202 G C 0.270 175.142 174.900 -0.047 0.000 1.073 202 G CA 0.589 45.651 45.100 -0.064 0.000 0.638 202 G HN 0.438 nan 8.290 nan 0.000 0.521 203 N N 1.587 120.263 118.700 -0.039 0.000 2.422 203 N HA 0.491 5.231 4.740 -0.001 0.000 0.264 203 N C -0.464 175.033 175.510 -0.023 0.000 1.063 203 N CA 0.183 53.221 53.050 -0.019 0.000 0.959 203 N CB 0.829 39.320 38.487 0.006 0.000 1.087 203 N HN 0.186 nan 8.380 nan 0.000 0.483 204 T N 1.836 116.370 114.554 -0.034 0.000 2.799 204 T HA 0.318 4.668 4.350 -0.001 0.000 0.286 204 T C -0.074 174.595 174.700 -0.052 0.000 0.973 204 T CA -0.426 61.644 62.100 -0.051 0.000 1.035 204 T CB 1.387 70.223 68.868 -0.054 0.000 0.932 204 T HN 0.011 nan 8.240 nan 0.000 0.469 205 V N 3.065 122.936 119.914 -0.072 0.000 2.581 205 V HA 0.527 4.647 4.120 -0.001 0.000 0.303 205 V C -0.091 175.943 176.094 -0.099 0.000 1.041 205 V CA -0.668 61.587 62.300 -0.075 0.000 0.907 205 V CB 1.933 33.710 31.823 -0.077 0.000 0.994 205 V HN 0.877 nan 8.190 nan 0.000 0.442 206 E N 3.377 123.524 120.200 -0.088 0.000 2.293 206 E HA 0.566 4.915 4.350 -0.001 0.000 0.270 206 E C -1.301 175.242 176.600 -0.095 0.000 0.879 206 E CA -0.814 55.525 56.400 -0.102 0.000 0.756 206 E CB 1.678 31.331 29.700 -0.078 0.000 1.208 206 E HN 0.422 nan 8.360 nan 0.000 0.428 207 K N 1.287 121.617 120.400 -0.116 0.000 2.400 207 K HA 0.615 4.934 4.320 -0.001 0.000 0.246 207 K C -1.166 175.403 176.600 -0.053 0.000 0.995 207 K CA -0.811 55.421 56.287 -0.092 0.000 0.840 207 K CB 2.182 34.607 32.500 -0.125 0.000 1.293 207 K HN 0.542 nan 8.250 nan 0.000 0.445 208 T N 0.449 114.999 114.554 -0.006 0.000 3.105 208 T HA 0.416 4.766 4.350 -0.001 0.000 0.321 208 T C -0.893 173.874 174.700 0.113 0.000 1.135 208 T CA -0.715 61.422 62.100 0.062 0.000 1.053 208 T CB 1.363 70.256 68.868 0.042 0.000 1.133 208 T HN 0.378 nan 8.240 nan 0.000 0.463 209 V N 0.057 120.107 119.914 0.226 0.000 3.046 209 V HA 1.105 5.225 4.120 -0.001 0.000 0.316 209 V C -0.659 175.652 176.094 0.361 0.000 1.104 209 V CA -1.287 61.202 62.300 0.315 0.000 1.006 209 V CB 1.633 33.703 31.823 0.412 0.000 1.058 209 V HN 1.211 nan 8.190 nan 0.000 0.440 210 A N 1.821 124.830 122.820 0.316 0.000 2.540 210 A HA 0.829 5.149 4.320 -0.001 0.000 0.297 210 A C -2.176 175.376 177.584 -0.053 0.000 1.056 210 A CA -1.127 50.932 52.037 0.036 0.000 0.700 210 A CB 1.349 20.361 19.000 0.020 0.000 1.280 210 A HN 0.608 nan 8.150 nan 0.000 0.398 211 P HA -0.210 nan 4.420 nan 0.000 0.219 211 P C 1.075 178.358 177.300 -0.028 0.000 1.153 211 P CA 2.324 65.181 63.100 -0.404 0.000 0.865 211 P CB -0.084 31.252 31.700 -0.607 0.000 0.788 212 T N 0.000 114.537 114.554 -0.028 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 212 T CA 0.000 62.113 62.100 0.022 0.000 1.349 212 T CB 0.000 68.900 68.868 0.053 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658