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 2pyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYNVKDFGA LGDGVSDDRA SIQAAIDAAY AAGGGTVYLP AGEYRVSAAG DATA SEQUENCE EPGDGCLMLK DGVYLAGAGM GETVIKLIDG SDQKITGMVR SAYGEETSNF DATA SEQUENCE GMRDLTLDGN RDNTSGKVDG WFNGYIPGGD GADRDVTIER VEVREMSGYG DATA SEQUENCE FDPHEQTINL TIRDSVAHDN GLDGFVADYL VDSVFENNVA YANDRHGFNV DATA SEQUENCE VTSTHDFVMT NNVAYGNGSS GLVVQRGLED LALPSNILID GGAYYDNARE DATA SEQUENCE GVLLKMTSDI TLQNADIHGN GSSGVRVYGA QDVQILDNQI HDNAQAAAVP DATA SEQUENCE EVLLQSFDDT AGASGTYYTT LNTRIEGNTI SGSANSTYGI QERNDGTDYS DATA SEQUENCE SLIDNDIAGV QQPIQLYGPH STVSGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.138 176.300 -0.270 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.202 0.000 1.302 2 D N 0.820 120.956 120.400 -0.441 0.000 2.268 2 D HA 0.728 5.370 4.640 0.004 0.000 0.249 2 D C -1.677 174.163 176.300 -0.767 0.000 1.008 2 D CA 0.454 54.239 54.000 -0.359 0.000 0.939 2 D CB 1.008 41.727 40.800 -0.135 0.000 1.170 2 D HN 0.417 nan 8.370 nan 0.000 0.468 3 Y N -0.817 119.547 120.300 0.106 0.000 2.689 3 Y HA 0.388 4.940 4.550 0.003 0.000 0.333 3 Y C -0.272 175.720 175.900 0.153 0.000 1.190 3 Y CA -1.228 56.967 58.100 0.158 0.000 1.063 3 Y CB 1.252 39.821 38.460 0.182 0.000 1.294 3 Y HN 0.175 nan 8.280 nan 0.000 0.466 4 N N 0.592 119.523 118.700 0.384 0.000 2.372 4 N HA 0.264 5.007 4.740 0.004 0.000 0.285 4 N C 0.633 176.344 175.510 0.334 0.000 1.008 4 N CA -0.278 52.970 53.050 0.330 0.000 0.880 4 N CB 2.246 40.896 38.487 0.271 0.000 1.239 4 N HN 0.660 nan 8.380 nan 0.000 0.484 5 V N 3.001 123.045 119.914 0.216 0.000 2.392 5 V HA -0.189 3.933 4.120 0.004 0.000 0.249 5 V C 1.843 178.114 176.094 0.295 0.000 1.059 5 V CA 1.427 63.816 62.300 0.148 0.000 1.051 5 V CB -0.626 31.220 31.823 0.039 0.000 0.658 5 V HN 0.601 nan 8.190 nan 0.000 0.455 6 K N 0.162 120.742 120.400 0.299 0.000 2.360 6 K HA -0.129 4.193 4.320 0.004 0.000 0.201 6 K C 1.650 178.402 176.600 0.253 0.000 1.046 6 K CA 1.334 57.778 56.287 0.262 0.000 0.945 6 K CB -0.326 32.309 32.500 0.224 0.000 0.750 6 K HN 0.511 nan 8.250 nan 0.000 0.464 7 D N -0.295 120.308 120.400 0.338 0.000 2.363 7 D HA -0.048 4.594 4.640 0.004 0.000 0.220 7 D C 0.288 176.727 176.300 0.231 0.000 0.994 7 D CA 0.813 54.982 54.000 0.282 0.000 0.890 7 D CB 0.196 41.199 40.800 0.338 0.000 0.906 7 D HN 0.117 nan 8.370 nan 0.000 0.530 8 F N -0.819 119.182 119.950 0.084 0.000 2.735 8 F HA 0.331 4.860 4.527 0.003 0.000 0.304 8 F C 1.751 177.583 175.800 0.054 0.000 1.119 8 F CA -0.240 57.793 58.000 0.055 0.000 1.280 8 F CB 0.928 39.950 39.000 0.035 0.000 0.994 8 F HN -0.043 nan 8.300 nan 0.000 0.520 9 G N 0.198 109.121 108.800 0.204 0.000 2.254 9 G HA2 -0.173 3.790 3.960 0.004 0.000 0.225 9 G HA3 -0.173 3.790 3.960 0.004 0.000 0.225 9 G C 0.605 175.591 174.900 0.144 0.000 1.003 9 G CA -0.298 44.885 45.100 0.139 0.000 0.622 9 G HN 0.622 nan 8.290 nan 0.000 0.507 10 A N 0.831 123.768 122.820 0.195 0.000 2.537 10 A HA 0.588 4.910 4.320 0.004 0.000 0.260 10 A C 1.531 179.219 177.584 0.173 0.000 1.082 10 A CA 0.910 53.079 52.037 0.219 0.000 0.765 10 A CB -0.020 19.166 19.000 0.310 0.000 1.019 10 A HN 0.808 nan 8.150 nan 0.000 0.507 11 L N 3.155 124.422 121.223 0.073 0.000 2.130 11 L HA 0.259 4.601 4.340 0.004 0.000 0.200 11 L C 1.805 178.552 176.870 -0.205 0.000 1.075 11 L CA 0.717 55.543 54.840 -0.024 0.000 0.768 11 L CB -0.695 41.346 42.059 -0.030 0.000 0.933 11 L HN 1.063 nan 8.230 nan 0.000 0.451 12 G N 1.713 110.262 108.800 -0.419 0.000 2.248 12 G HA2 -0.242 3.720 3.960 0.004 0.000 0.263 12 G HA3 -0.242 3.720 3.960 0.004 0.000 0.263 12 G C -0.056 174.577 174.900 -0.445 0.000 1.082 12 G CA 0.522 45.058 45.100 -0.940 0.000 0.863 12 G HN 0.626 nan 8.290 nan 0.000 0.495 13 D N -1.349 118.908 120.400 -0.238 0.000 2.388 13 D HA 0.415 5.058 4.640 0.004 0.000 0.221 13 D C 1.787 178.029 176.300 -0.097 0.000 1.133 13 D CA 0.307 54.226 54.000 -0.134 0.000 0.831 13 D CB -0.130 40.621 40.800 -0.081 0.000 0.962 13 D HN 1.423 nan 8.370 nan 0.000 0.502 14 G N -0.745 107.989 108.800 -0.110 0.000 2.168 14 G HA2 -0.326 3.636 3.960 0.004 0.000 0.263 14 G HA3 -0.326 3.636 3.960 0.004 0.000 0.263 14 G C 0.760 175.639 174.900 -0.035 0.000 0.977 14 G CA 0.699 45.765 45.100 -0.058 0.000 0.659 14 G HN 0.408 nan 8.290 nan 0.000 0.533 15 V N -0.647 119.245 119.914 -0.037 0.000 3.442 15 V HA 0.262 4.385 4.120 0.004 0.000 0.205 15 V C 1.645 177.731 176.094 -0.013 0.000 1.320 15 V CA 1.035 63.323 62.300 -0.021 0.000 1.306 15 V CB -0.004 31.808 31.823 -0.019 0.000 1.267 15 V HN 0.311 nan 8.190 nan 0.000 0.538 16 S N 2.577 118.267 115.700 -0.017 0.000 2.544 16 S HA 0.002 4.474 4.470 0.004 0.000 0.290 16 S C 0.066 174.674 174.600 0.013 0.000 1.276 16 S CA 0.273 58.472 58.200 -0.003 0.000 1.075 16 S CB 0.000 63.198 63.200 -0.003 0.000 0.849 16 S HN 0.529 nan 8.310 nan 0.000 0.494 17 D N 2.279 122.690 120.400 0.018 0.000 2.357 17 D HA -0.032 4.610 4.640 0.004 0.000 0.265 17 D C -0.145 176.183 176.300 0.048 0.000 1.334 17 D CA -0.065 53.952 54.000 0.028 0.000 0.984 17 D CB 0.130 40.940 40.800 0.017 0.000 1.077 17 D HN 0.390 nan 8.370 nan 0.000 0.514 18 D N 3.600 124.047 120.400 0.078 0.000 2.352 18 D HA -0.021 4.621 4.640 0.004 0.000 0.236 18 D C 1.530 177.882 176.300 0.087 0.000 1.148 18 D CA -0.113 53.956 54.000 0.115 0.000 0.844 18 D CB 0.351 41.288 40.800 0.228 0.000 0.933 18 D HN 0.512 nan 8.370 nan 0.000 0.507 19 R N 1.299 121.829 120.500 0.051 0.000 2.082 19 R HA -0.127 4.215 4.340 0.004 0.000 0.228 19 R C 2.111 178.423 176.300 0.020 0.000 1.140 19 R CA 1.613 57.727 56.100 0.024 0.000 0.920 19 R CB -0.156 30.149 30.300 0.007 0.000 0.828 19 R HN 0.067 nan 8.270 nan 0.000 0.430 20 A N 0.468 123.304 122.820 0.026 0.000 1.917 20 A HA -0.208 4.114 4.320 0.004 0.000 0.219 20 A C 2.234 179.851 177.584 0.054 0.000 1.182 20 A CA 2.219 54.275 52.037 0.031 0.000 0.633 20 A CB -0.767 18.253 19.000 0.034 0.000 0.819 20 A HN 0.546 nan 8.150 nan 0.000 0.448 21 S N 0.019 115.765 115.700 0.078 0.000 2.351 21 S HA -0.176 4.296 4.470 0.004 0.000 0.220 21 S C 1.844 176.483 174.600 0.065 0.000 1.035 21 S CA 1.620 59.896 58.200 0.126 0.000 1.031 21 S CB -0.607 62.681 63.200 0.146 0.000 0.928 21 S HN 0.548 nan 8.310 nan 0.000 0.433 22 I N 1.379 121.959 120.570 0.017 0.000 2.163 22 I HA -0.258 3.914 4.170 0.004 0.000 0.243 22 I C 2.855 178.902 176.117 -0.117 0.000 1.085 22 I CA 1.533 62.790 61.300 -0.071 0.000 1.347 22 I CB -0.423 37.537 38.000 -0.066 0.000 1.044 22 I HN 0.292 nan 8.210 nan 0.000 0.408 23 Q N 1.161 120.923 119.800 -0.064 0.000 2.170 23 Q HA -0.176 4.166 4.340 0.004 0.000 0.203 23 Q C 2.085 178.041 176.000 -0.075 0.000 0.976 23 Q CA 2.076 57.840 55.803 -0.065 0.000 0.858 23 Q CB -0.258 28.458 28.738 -0.036 0.000 0.907 23 Q HN 0.506 nan 8.270 nan 0.000 0.433 24 A N 0.480 123.277 122.820 -0.038 0.000 1.851 24 A HA -0.116 4.206 4.320 0.004 0.000 0.216 24 A C 2.355 179.803 177.584 -0.225 0.000 1.195 24 A CA 2.208 54.266 52.037 0.035 0.000 0.622 24 A CB -1.494 17.689 19.000 0.304 0.000 0.831 24 A HN 0.555 nan 8.150 nan 0.000 0.444 25 A N -0.116 122.230 122.820 -0.790 0.000 1.927 25 A HA -0.189 4.133 4.320 0.004 0.000 0.220 25 A C 2.138 179.382 177.584 -0.567 0.000 1.185 25 A CA 1.809 53.017 52.037 -1.381 0.000 0.639 25 A CB -0.758 17.541 19.000 -1.168 0.000 0.820 25 A HN 0.553 nan 8.150 nan 0.000 0.451 26 I N -0.219 120.180 120.570 -0.286 0.000 2.226 26 I HA -0.247 3.926 4.170 0.004 0.000 0.245 26 I C 1.918 178.010 176.117 -0.041 0.000 1.100 26 I CA 1.567 62.803 61.300 -0.107 0.000 1.374 26 I CB -0.584 37.372 38.000 -0.074 0.000 1.057 26 I HN 0.308 nan 8.210 nan 0.000 0.413 27 D N 1.293 121.665 120.400 -0.046 0.000 2.097 27 D HA -0.160 4.482 4.640 0.004 0.000 0.195 27 D C 2.276 178.604 176.300 0.047 0.000 0.989 27 D CA 1.611 55.650 54.000 0.065 0.000 0.827 27 D CB -0.239 40.596 40.800 0.058 0.000 0.966 27 D HN 0.349 nan 8.370 nan 0.000 0.456 28 A N 1.630 124.389 122.820 -0.103 0.000 1.859 28 A HA -0.181 4.141 4.320 0.004 0.000 0.217 28 A C 2.414 179.925 177.584 -0.122 0.000 1.198 28 A CA 2.911 54.818 52.037 -0.217 0.000 0.629 28 A CB -1.010 17.628 19.000 -0.603 0.000 0.830 28 A HN 0.262 nan 8.150 nan 0.000 0.446 29 A N -1.780 120.986 122.820 -0.089 0.000 1.940 29 A HA -0.160 4.162 4.320 0.004 0.000 0.219 29 A C 2.160 179.896 177.584 0.253 0.000 1.176 29 A CA 1.932 54.163 52.037 0.323 0.000 0.631 29 A CB -0.834 18.367 19.000 0.336 0.000 0.814 29 A HN 0.829 nan 8.150 nan 0.000 0.446 30 Y N 0.748 121.084 120.300 0.060 0.000 2.181 30 Y HA -0.085 4.468 4.550 0.004 0.000 0.288 30 Y C 2.611 178.546 175.900 0.058 0.000 1.146 30 Y CA 0.990 59.120 58.100 0.050 0.000 1.164 30 Y CB -0.850 37.613 38.460 0.006 0.000 0.982 30 Y HN 0.311 nan 8.280 nan 0.000 0.515 31 A N 0.830 123.580 122.820 -0.116 0.000 1.858 31 A HA -0.094 4.229 4.320 0.004 0.000 0.216 31 A C 2.417 179.948 177.584 -0.089 0.000 1.190 31 A CA 2.054 53.978 52.037 -0.187 0.000 0.617 31 A CB -1.595 17.375 19.000 -0.050 0.000 0.827 31 A HN 0.607 nan 8.150 nan 0.000 0.443 32 A N -1.847 121.005 122.820 0.054 0.000 2.234 32 A HA 0.305 4.627 4.320 0.004 0.000 0.216 32 A C 1.919 179.539 177.584 0.060 0.000 1.167 32 A CA 1.587 53.687 52.037 0.104 0.000 0.698 32 A CB -1.155 17.989 19.000 0.241 0.000 0.779 32 A HN 2.086 nan 8.150 nan 0.000 0.475 33 G N -3.586 105.224 108.800 0.017 0.000 2.141 33 G HA2 0.308 4.270 3.960 0.004 0.000 0.231 33 G HA3 0.308 4.270 3.960 0.004 0.000 0.231 33 G C 1.031 175.996 174.900 0.107 0.000 0.984 33 G CA 0.464 45.579 45.100 0.027 0.000 0.660 33 G HN 2.346 nan 8.290 nan 0.000 0.525 34 G N -2.140 106.758 108.800 0.163 0.000 2.350 34 G HA2 0.691 4.653 3.960 0.004 0.000 0.282 34 G HA3 0.691 4.653 3.960 0.004 0.000 0.282 34 G C 0.453 175.493 174.900 0.234 0.000 1.314 34 G CA 1.291 46.521 45.100 0.217 0.000 0.915 34 G HN 2.537 nan 8.290 nan 0.000 0.499 35 G N -2.547 106.395 108.800 0.237 0.000 2.357 35 G HA2 0.504 4.466 3.960 0.004 0.000 0.643 35 G HA3 0.504 4.466 3.960 0.004 0.000 0.643 35 G C -0.691 174.360 174.900 0.251 0.000 1.358 35 G CA 0.397 45.619 45.100 0.204 0.000 0.986 35 G HN 1.514 nan 8.290 nan 0.000 0.620 36 T N 1.171 115.830 114.554 0.176 0.000 2.874 36 T HA 0.494 4.846 4.350 0.004 0.000 0.321 36 T C 0.468 175.294 174.700 0.210 0.000 1.075 36 T CA -0.291 61.925 62.100 0.192 0.000 0.966 36 T CB 1.094 70.026 68.868 0.108 0.000 1.001 36 T HN 0.810 nan 8.240 nan 0.000 0.476 37 V N 5.010 125.052 119.914 0.213 0.000 2.479 37 V HA 0.198 4.320 4.120 0.004 0.000 0.281 37 V C -0.186 175.999 176.094 0.152 0.000 1.031 37 V CA -0.494 61.905 62.300 0.164 0.000 1.038 37 V CB -0.355 31.499 31.823 0.052 0.000 0.981 37 V HN 0.724 nan 8.190 nan 0.000 0.478 38 Y N 6.189 126.516 120.300 0.044 0.000 2.419 38 Y HA 0.736 5.289 4.550 0.004 0.000 0.328 38 Y C -0.680 175.216 175.900 -0.006 0.000 1.162 38 Y CA -1.108 57.008 58.100 0.026 0.000 1.174 38 Y CB 1.608 40.097 38.460 0.048 0.000 1.228 38 Y HN 0.487 nan 8.280 nan 0.000 0.473 39 L N 7.002 127.811 121.223 -0.690 0.000 2.441 39 L HA 0.507 4.849 4.340 0.004 0.000 0.270 39 L C -2.528 174.008 176.870 -0.557 0.000 0.973 39 L CA -1.719 52.844 54.840 -0.461 0.000 0.842 39 L CB 1.700 43.341 42.059 -0.697 0.000 1.239 39 L HN 0.535 nan 8.230 nan 0.000 0.406 40 P HA 0.183 nan 4.420 nan 0.000 0.274 40 P C -0.322 177.093 177.300 0.192 0.000 1.264 40 P CA -0.367 62.895 63.100 0.270 0.000 0.795 40 P CB 0.508 32.437 31.700 0.382 0.000 1.064 41 A N 0.059 122.982 122.820 0.171 0.000 2.475 41 A HA 0.495 4.817 4.320 0.004 0.000 0.239 41 A C 0.741 178.408 177.584 0.137 0.000 1.087 41 A CA 1.103 53.221 52.037 0.136 0.000 0.779 41 A CB -1.277 17.784 19.000 0.103 0.000 1.036 41 A HN 0.808 nan 8.150 nan 0.000 0.506 42 G N -0.745 108.113 108.800 0.097 0.000 2.371 42 G HA2 0.249 4.212 3.960 0.004 0.000 0.663 42 G HA3 0.249 4.212 3.960 0.004 0.000 0.663 42 G C -0.842 174.060 174.900 0.003 0.000 1.311 42 G CA -0.129 44.963 45.100 -0.014 0.000 0.985 42 G HN 1.000 nan 8.290 nan 0.000 0.566 43 E N -0.019 120.110 120.200 -0.118 0.000 2.114 43 E HA 0.568 4.920 4.350 0.004 0.000 0.266 43 E C -1.134 175.392 176.600 -0.123 0.000 0.896 43 E CA -0.687 55.695 56.400 -0.029 0.000 0.750 43 E CB 0.673 30.362 29.700 -0.017 0.000 1.121 43 E HN 0.398 nan 8.360 nan 0.000 0.413 44 Y N 3.438 123.734 120.300 -0.008 0.000 2.353 44 Y HA 0.326 4.879 4.550 0.004 0.000 0.340 44 Y C 0.397 176.291 175.900 -0.010 0.000 0.972 44 Y CA -0.971 57.125 58.100 -0.006 0.000 1.157 44 Y CB 0.649 39.104 38.460 -0.009 0.000 1.157 44 Y HN 0.244 nan 8.280 nan 0.000 0.495 45 R N 2.708 123.264 120.500 0.093 0.000 2.390 45 R HA 0.570 4.913 4.340 0.004 0.000 0.291 45 R C -0.616 175.718 176.300 0.057 0.000 1.070 45 R CA -0.672 55.461 56.100 0.054 0.000 1.014 45 R CB 1.136 31.448 30.300 0.020 0.000 1.007 45 R HN 0.574 nan 8.270 nan 0.000 0.466 46 V N -1.284 118.650 119.914 0.033 0.000 2.789 46 V HA 0.677 4.799 4.120 0.004 0.000 0.311 46 V C 0.047 176.141 176.094 -0.001 0.000 1.073 46 V CA -0.952 61.359 62.300 0.019 0.000 0.921 46 V CB 2.038 33.868 31.823 0.012 0.000 1.009 46 V HN 0.831 nan 8.190 nan 0.000 0.426 47 S N 3.358 119.054 115.700 -0.006 0.000 2.690 47 S HA 0.898 5.370 4.470 0.004 0.000 0.291 47 S C 0.405 174.990 174.600 -0.026 0.000 1.138 47 S CA -0.222 57.969 58.200 -0.016 0.000 1.013 47 S CB 1.571 64.763 63.200 -0.013 0.000 1.053 47 S HN 2.236 nan 8.310 nan 0.000 0.539 48 A N 0.460 123.260 122.820 -0.034 0.000 2.498 48 A HA 0.549 4.871 4.320 0.004 0.000 0.239 48 A C 0.935 178.493 177.584 -0.043 0.000 1.068 48 A CA -0.071 51.939 52.037 -0.045 0.000 0.766 48 A CB -0.545 18.424 19.000 -0.052 0.000 1.003 48 A HN 1.633 nan 8.150 nan 0.000 0.497 49 A N 1.944 124.734 122.820 -0.051 0.000 2.734 49 A HA 0.543 4.866 4.320 0.004 0.000 0.279 49 A C 1.288 178.841 177.584 -0.053 0.000 1.386 49 A CA 1.010 53.019 52.037 -0.048 0.000 0.987 49 A CB -1.325 17.643 19.000 -0.053 0.000 1.041 49 A HN 2.685 nan 8.150 nan 0.000 0.569 50 G N -0.604 108.165 108.800 -0.053 0.000 2.713 50 G HA2 -0.099 3.863 3.960 0.004 0.000 0.215 50 G HA3 -0.099 3.863 3.960 0.004 0.000 0.215 50 G C -0.465 174.395 174.900 -0.067 0.000 1.265 50 G CA -0.280 44.787 45.100 -0.055 0.000 1.204 50 G HN 0.313 nan 8.290 nan 0.000 0.545 51 E N 1.718 121.871 120.200 -0.079 0.000 2.322 51 E HA 0.438 4.791 4.350 0.004 0.000 0.257 51 E C -1.439 175.091 176.600 -0.116 0.000 1.155 51 E CA -1.343 55.001 56.400 -0.094 0.000 0.936 51 E CB 0.628 30.267 29.700 -0.101 0.000 1.130 51 E HN 0.085 nan 8.360 nan 0.000 0.465 52 P HA -0.116 nan 4.420 nan 0.000 0.215 52 P C 1.073 178.247 177.300 -0.210 0.000 1.157 52 P CA 1.786 64.787 63.100 -0.166 0.000 0.874 52 P CB 0.100 31.696 31.700 -0.174 0.000 0.790 53 G N -1.077 107.588 108.800 -0.225 0.000 2.776 53 G HA2 -0.147 3.815 3.960 0.004 0.000 0.209 53 G HA3 -0.147 3.815 3.960 0.004 0.000 0.209 53 G C 0.872 175.668 174.900 -0.173 0.000 1.145 53 G CA 0.392 45.342 45.100 -0.250 0.000 0.791 53 G HN 0.223 nan 8.290 nan 0.000 0.530 54 D N 0.242 120.555 120.400 -0.144 0.000 2.367 54 D HA 0.176 4.819 4.640 0.004 0.000 0.207 54 D C 1.932 178.166 176.300 -0.111 0.000 1.034 54 D CA 0.794 54.727 54.000 -0.111 0.000 0.861 54 D CB 0.718 41.463 40.800 -0.092 0.000 0.943 54 D HN 0.324 nan 8.370 nan 0.000 0.515 55 G N 0.658 109.382 108.800 -0.126 0.000 2.574 55 G HA2 -0.364 3.598 3.960 0.004 0.000 0.282 55 G HA3 -0.364 3.598 3.960 0.004 0.000 0.282 55 G C 0.985 175.833 174.900 -0.088 0.000 1.257 55 G CA 0.347 45.379 45.100 -0.114 0.000 0.956 55 G HN 0.362 nan 8.290 nan 0.000 0.560 56 C N -1.064 118.190 119.300 -0.077 0.000 2.877 56 C HA 0.550 5.012 4.460 0.004 0.000 0.273 56 C C 1.093 176.048 174.990 -0.058 0.000 1.717 56 C CA 0.564 59.547 59.018 -0.059 0.000 1.786 56 C CB -1.104 26.608 27.740 -0.047 0.000 1.687 56 C HN 0.570 nan 8.230 nan 0.000 0.748 57 L N 1.554 122.740 121.223 -0.060 0.000 2.309 57 L HA 0.605 4.947 4.340 0.004 0.000 0.282 57 L C -0.494 176.323 176.870 -0.087 0.000 1.036 57 L CA -0.056 54.746 54.840 -0.063 0.000 0.806 57 L CB 1.124 43.154 42.059 -0.049 0.000 1.220 57 L HN 0.305 nan 8.230 nan 0.000 0.429 58 M N 3.652 123.192 119.600 -0.100 0.000 2.436 58 M HA 0.580 5.062 4.480 0.004 0.000 0.331 58 M C -1.325 174.883 176.300 -0.153 0.000 1.135 58 M CA -0.047 55.169 55.300 -0.141 0.000 0.987 58 M CB 1.553 34.067 32.600 -0.143 0.000 1.687 58 M HN 0.403 nan 8.290 nan 0.000 0.445 59 L N 3.679 124.777 121.223 -0.208 0.000 2.334 59 L HA 0.672 5.014 4.340 0.004 0.000 0.273 59 L C -0.666 175.966 176.870 -0.397 0.000 1.013 59 L CA -0.981 53.731 54.840 -0.214 0.000 0.816 59 L CB 1.964 43.974 42.059 -0.082 0.000 1.278 59 L HN 0.626 nan 8.230 nan 0.000 0.431 60 K N 0.087 120.256 120.400 -0.385 0.000 2.395 60 K HA 0.400 4.722 4.320 0.004 0.000 0.245 60 K C -1.401 175.024 176.600 -0.292 0.000 1.017 60 K CA -0.990 54.967 56.287 -0.549 0.000 0.852 60 K CB 0.846 32.674 32.500 -1.120 0.000 1.311 60 K HN 0.330 nan 8.250 nan 0.000 0.452 61 D N 0.671 120.957 120.400 -0.190 0.000 2.730 61 D HA 0.175 4.817 4.640 0.004 0.000 0.225 61 D C 1.032 177.470 176.300 0.229 0.000 1.107 61 D CA 2.334 56.379 54.000 0.075 0.000 0.837 61 D CB 0.059 40.956 40.800 0.161 0.000 1.171 61 D HN 0.718 nan 8.370 nan 0.000 0.498 62 G N 0.666 109.619 108.800 0.254 0.000 2.155 62 G HA2 -0.226 3.736 3.960 0.004 0.000 0.257 62 G HA3 -0.226 3.736 3.960 0.004 0.000 0.257 62 G C 0.147 175.277 174.900 0.383 0.000 0.983 62 G CA 0.334 45.631 45.100 0.328 0.000 0.676 62 G HN 0.531 nan 8.290 nan 0.000 0.528 63 V N -0.139 119.950 119.914 0.291 0.000 2.513 63 V HA 0.801 4.923 4.120 0.004 0.000 0.299 63 V C -0.348 175.883 176.094 0.227 0.000 1.035 63 V CA -1.149 61.332 62.300 0.301 0.000 0.889 63 V CB 1.518 33.450 31.823 0.181 0.000 0.988 63 V HN 0.212 nan 8.190 nan 0.000 0.440 64 Y N 3.010 123.416 120.300 0.178 0.000 2.512 64 Y HA 0.688 5.240 4.550 0.003 0.000 0.348 64 Y C -0.200 175.771 175.900 0.118 0.000 0.990 64 Y CA -1.024 57.169 58.100 0.156 0.000 1.033 64 Y CB 1.928 40.457 38.460 0.114 0.000 1.259 64 Y HN 0.408 nan 8.280 nan 0.000 0.461 65 L N 2.640 124.002 121.223 0.232 0.000 2.317 65 L HA 0.939 5.281 4.340 0.004 0.000 0.281 65 L C -0.358 176.570 176.870 0.097 0.000 1.024 65 L CA -1.005 53.908 54.840 0.122 0.000 0.810 65 L CB 1.574 43.678 42.059 0.074 0.000 1.240 65 L HN 0.759 nan 8.230 nan 0.000 0.427 66 A N 1.679 124.516 122.820 0.029 0.000 2.486 66 A HA 0.903 5.225 4.320 0.004 0.000 0.300 66 A C -0.416 177.031 177.584 -0.228 0.000 1.048 66 A CA -0.189 51.849 52.037 0.000 0.000 0.696 66 A CB 1.967 21.045 19.000 0.131 0.000 1.278 66 A HN 0.788 nan 8.150 nan 0.000 0.405 67 G N -0.896 107.774 108.800 -0.216 0.000 3.176 67 G HA2 0.626 4.588 3.960 0.004 0.000 0.272 67 G HA3 0.626 4.588 3.960 0.004 0.000 0.272 67 G C 0.503 175.286 174.900 -0.196 0.000 1.349 67 G CA 0.174 45.050 45.100 -0.374 0.000 0.953 67 G HN 1.609 nan 8.290 nan 0.000 0.559 68 A N -1.232 121.520 122.820 -0.113 0.000 2.261 68 A HA 0.566 4.889 4.320 0.004 0.000 0.208 68 A C 1.268 178.886 177.584 0.057 0.000 1.223 68 A CA 1.327 53.397 52.037 0.055 0.000 0.833 68 A CB -1.152 17.901 19.000 0.089 0.000 0.830 68 A HN 2.521 nan 8.150 nan 0.000 0.483 69 G N -1.526 107.292 108.800 0.030 0.000 2.629 69 G HA2 -0.037 3.925 3.960 0.004 0.000 0.686 69 G HA3 -0.037 3.925 3.960 0.004 0.000 0.686 69 G C -0.282 174.641 174.900 0.039 0.000 1.232 69 G CA -0.502 44.623 45.100 0.042 0.000 0.803 69 G HN 0.352 nan 8.290 nan 0.000 0.638 70 M N 0.990 120.618 119.600 0.048 0.000 2.246 70 M HA 0.307 4.789 4.480 0.004 0.000 0.327 70 M C 1.874 178.210 176.300 0.060 0.000 1.090 70 M CA 2.319 57.652 55.300 0.055 0.000 1.087 70 M CB 0.117 32.762 32.600 0.074 0.000 1.587 70 M HN 2.481 nan 8.290 nan 0.000 0.444 71 G N 0.544 109.381 108.800 0.061 0.000 2.322 71 G HA2 -0.278 3.684 3.960 0.004 0.000 0.264 71 G HA3 -0.278 3.684 3.960 0.004 0.000 0.264 71 G C 0.897 175.832 174.900 0.057 0.000 0.992 71 G CA 0.706 45.844 45.100 0.064 0.000 0.624 71 G HN 0.718 nan 8.290 nan 0.000 0.543 72 E N 0.076 120.309 120.200 0.055 0.000 2.065 72 E HA 0.110 4.462 4.350 0.004 0.000 0.191 72 E C 1.060 177.701 176.600 0.069 0.000 0.960 72 E CA 1.239 57.675 56.400 0.059 0.000 0.824 72 E CB -0.329 29.407 29.700 0.060 0.000 0.793 72 E HN 0.421 nan 8.360 nan 0.000 0.459 73 T N 2.024 116.611 114.554 0.055 0.000 2.767 73 T HA 0.473 4.825 4.350 0.004 0.000 0.288 73 T C -0.239 174.501 174.700 0.067 0.000 0.963 73 T CA -0.351 61.793 62.100 0.074 0.000 1.019 73 T CB 1.730 70.579 68.868 -0.032 0.000 0.923 73 T HN -0.244 nan 8.240 nan 0.000 0.468 74 V N 5.159 125.150 119.914 0.127 0.000 2.482 74 V HA 0.424 4.546 4.120 0.004 0.000 0.295 74 V C -0.314 175.854 176.094 0.123 0.000 1.026 74 V CA -0.833 61.518 62.300 0.086 0.000 0.856 74 V CB 1.587 33.448 31.823 0.064 0.000 1.001 74 V HN 0.827 nan 8.190 nan 0.000 0.424 75 I N 4.866 125.468 120.570 0.053 0.000 2.306 75 I HA 0.463 4.635 4.170 0.004 0.000 0.288 75 I C 0.049 176.179 176.117 0.022 0.000 1.036 75 I CA -0.222 61.110 61.300 0.053 0.000 1.221 75 I CB 0.897 38.892 38.000 -0.008 0.000 1.385 75 I HN 0.504 nan 8.210 nan 0.000 0.472 76 K N 6.455 126.877 120.400 0.037 0.000 2.292 76 K HA 0.418 4.741 4.320 0.004 0.000 0.257 76 K C -0.726 175.876 176.600 0.003 0.000 0.940 76 K CA -0.914 55.377 56.287 0.007 0.000 0.811 76 K CB 1.824 34.330 32.500 0.009 0.000 1.120 76 K HN 0.361 nan 8.250 nan 0.000 0.428 77 L N 5.169 126.383 121.223 -0.015 0.000 2.499 77 L HA 0.054 4.396 4.340 0.004 0.000 0.281 77 L C 0.013 176.876 176.870 -0.012 0.000 1.234 77 L CA 0.118 54.948 54.840 -0.018 0.000 0.839 77 L CB 0.318 42.358 42.059 -0.032 0.000 1.104 77 L HN 0.556 nan 8.230 nan 0.000 0.500 78 I N 1.305 121.868 120.570 -0.011 0.000 2.496 78 I HA 0.158 4.330 4.170 0.004 0.000 0.285 78 I C -0.331 175.777 176.117 -0.014 0.000 1.080 78 I CA -0.408 60.886 61.300 -0.009 0.000 1.404 78 I CB 0.093 38.088 38.000 -0.008 0.000 1.403 78 I HN 0.516 nan 8.210 nan 0.000 0.539 79 D N 6.186 126.579 120.400 -0.012 0.000 2.570 79 D HA 0.236 4.878 4.640 0.004 0.000 0.243 79 D C 1.253 177.545 176.300 -0.015 0.000 1.171 79 D CA 1.626 55.618 54.000 -0.013 0.000 0.879 79 D CB 0.777 41.571 40.800 -0.011 0.000 1.143 79 D HN 1.034 nan 8.370 nan 0.000 0.511 80 G N 1.937 110.727 108.800 -0.018 0.000 2.284 80 G HA2 -0.243 3.719 3.960 0.004 0.000 0.201 80 G HA3 -0.243 3.719 3.960 0.004 0.000 0.201 80 G C 0.583 175.469 174.900 -0.022 0.000 0.998 80 G CA 0.192 45.281 45.100 -0.018 0.000 0.651 80 G HN 0.675 nan 8.290 nan 0.000 0.489 81 S N 1.754 117.439 115.700 -0.024 0.000 2.554 81 S HA 0.393 4.865 4.470 0.004 0.000 0.290 81 S C 0.233 174.814 174.600 -0.032 0.000 1.309 81 S CA 1.276 59.459 58.200 -0.029 0.000 1.047 81 S CB 0.383 63.563 63.200 -0.032 0.000 0.828 81 S HN 0.944 nan 8.310 nan 0.000 0.509 82 D N 2.515 122.893 120.400 -0.035 0.000 3.285 82 D HA 0.173 4.815 4.640 0.004 0.000 0.273 82 D C -0.765 175.510 176.300 -0.042 0.000 1.295 82 D CA -0.494 53.484 54.000 -0.037 0.000 0.762 82 D CB -0.541 40.239 40.800 -0.032 0.000 1.379 82 D HN 0.738 nan 8.370 nan 0.000 0.612 83 Q N -0.818 118.953 119.800 -0.049 0.000 2.479 83 Q HA 0.293 4.635 4.340 0.004 0.000 0.276 83 Q C -1.319 174.641 176.000 -0.066 0.000 0.989 83 Q CA -1.132 54.637 55.803 -0.056 0.000 0.864 83 Q CB 1.971 30.675 28.738 -0.056 0.000 1.444 83 Q HN -0.002 nan 8.270 nan 0.000 0.388 84 K N 2.423 122.779 120.400 -0.074 0.000 2.453 84 K HA 0.133 4.455 4.320 0.004 0.000 0.280 84 K C -0.953 175.586 176.600 -0.102 0.000 1.045 84 K CA 0.362 56.596 56.287 -0.087 0.000 1.059 84 K CB 0.233 32.676 32.500 -0.096 0.000 0.901 84 K HN 0.610 nan 8.250 nan 0.000 0.475 85 I N 5.174 125.683 120.570 -0.102 0.000 2.537 85 I HA 0.055 4.228 4.170 0.004 0.000 0.276 85 I C -0.051 175.983 176.117 -0.139 0.000 1.063 85 I CA -0.628 60.605 61.300 -0.113 0.000 1.144 85 I CB 1.638 39.586 38.000 -0.087 0.000 1.252 85 I HN 0.587 nan 8.210 nan 0.000 0.480 86 T N 4.182 118.607 114.554 -0.214 0.000 4.612 86 T HA 0.265 4.617 4.350 0.004 0.000 0.226 86 T C 0.746 175.278 174.700 -0.281 0.000 0.789 86 T CA 0.047 61.945 62.100 -0.337 0.000 0.896 86 T CB -0.617 67.900 68.868 -0.586 0.000 1.419 86 T HN 0.962 nan 8.240 nan 0.000 0.898 87 G N 1.260 109.990 108.800 -0.118 0.000 3.071 87 G HA2 -0.101 3.861 3.960 0.004 0.000 0.620 87 G HA3 -0.101 3.861 3.960 0.004 0.000 0.620 87 G C 0.428 175.285 174.900 -0.073 0.000 1.204 87 G CA -0.832 44.237 45.100 -0.050 0.000 1.200 87 G HN 0.386 nan 8.290 nan 0.000 0.530 88 M N 0.006 119.576 119.600 -0.050 0.000 2.358 88 M HA 0.035 4.518 4.480 0.004 0.000 0.264 88 M C 0.638 176.912 176.300 -0.044 0.000 1.064 88 M CA 1.389 56.659 55.300 -0.049 0.000 1.093 88 M CB 0.177 32.751 32.600 -0.043 0.000 1.401 88 M HN 0.277 nan 8.290 nan 0.000 0.440 89 V N 1.043 120.930 119.914 -0.045 0.000 2.612 89 V HA 0.433 4.555 4.120 0.004 0.000 0.301 89 V C -0.472 175.459 176.094 -0.270 0.000 1.059 89 V CA -0.846 61.421 62.300 -0.056 0.000 0.886 89 V CB 1.926 33.827 31.823 0.130 0.000 1.007 89 V HN 0.410 nan 8.190 nan 0.000 0.426 90 R N 2.542 122.858 120.500 -0.307 0.000 2.781 90 R HA 0.859 5.201 4.340 0.004 0.000 0.268 90 R C -0.910 175.175 176.300 -0.358 0.000 1.047 90 R CA -0.592 55.249 56.100 -0.431 0.000 0.925 90 R CB 1.901 32.089 30.300 -0.187 0.000 1.246 90 R HN 0.635 nan 8.270 nan 0.000 0.456 91 S N 0.290 115.791 115.700 -0.331 0.000 2.578 91 S HA 0.742 5.214 4.470 0.004 0.000 0.301 91 S C -0.084 174.403 174.600 -0.187 0.000 1.091 91 S CA -0.396 57.583 58.200 -0.368 0.000 1.032 91 S CB 1.719 64.608 63.200 -0.518 0.000 1.064 91 S HN 0.887 nan 8.310 nan 0.000 0.508 92 A N 2.257 124.959 122.820 -0.197 0.000 2.462 92 A HA 0.393 4.715 4.320 0.004 0.000 0.243 92 A C -0.235 177.340 177.584 -0.015 0.000 1.076 92 A CA -0.295 51.686 52.037 -0.093 0.000 0.773 92 A CB -0.393 18.534 19.000 -0.122 0.000 1.010 92 A HN 1.012 nan 8.150 nan 0.000 0.493 93 Y N 1.515 121.763 120.300 -0.087 0.000 2.457 93 Y HA 0.354 4.906 4.550 0.004 0.000 0.341 93 Y C 1.497 177.318 175.900 -0.133 0.000 1.240 93 Y CA 0.832 58.875 58.100 -0.095 0.000 1.437 93 Y CB 0.395 38.787 38.460 -0.113 0.000 1.328 93 Y HN 1.452 nan 8.280 nan 0.000 0.588 94 G N 2.955 111.091 108.800 -1.106 0.000 2.230 94 G HA2 -0.372 3.590 3.960 0.004 0.000 0.270 94 G HA3 -0.372 3.590 3.960 0.004 0.000 0.270 94 G C 0.220 174.988 174.900 -0.220 0.000 0.987 94 G CA 0.710 45.222 45.100 -0.980 0.000 0.664 94 G HN 0.786 nan 8.290 nan 0.000 0.539 95 E N 0.715 120.879 120.200 -0.060 0.000 2.113 95 E HA 0.354 4.707 4.350 0.004 0.000 0.273 95 E C -0.279 176.374 176.600 0.088 0.000 0.924 95 E CA -0.520 55.900 56.400 0.033 0.000 0.764 95 E CB 0.434 30.091 29.700 -0.072 0.000 1.104 95 E HN 0.430 nan 8.360 nan 0.000 0.406 96 E N 3.284 123.525 120.200 0.067 0.000 1.881 96 E HA 0.064 4.417 4.350 0.004 0.000 0.264 96 E C -0.755 175.812 176.600 -0.055 0.000 1.243 96 E CA 0.155 56.525 56.400 -0.049 0.000 0.965 96 E CB 0.558 30.136 29.700 -0.202 0.000 1.055 96 E HN 0.360 nan 8.360 nan 0.000 0.412 97 T N 1.845 116.348 114.554 -0.086 0.000 2.856 97 T HA 0.298 4.651 4.350 0.004 0.000 0.292 97 T C -0.082 174.646 174.700 0.046 0.000 0.980 97 T CA -0.440 61.553 62.100 -0.178 0.000 1.091 97 T CB 1.188 69.694 68.868 -0.605 0.000 0.936 97 T HN 0.140 nan 8.240 nan 0.000 0.503 98 S N 2.382 118.150 115.700 0.113 0.000 2.549 98 S HA 0.549 5.021 4.470 0.004 0.000 0.280 98 S C -0.497 174.295 174.600 0.320 0.000 1.109 98 S CA -1.172 57.177 58.200 0.249 0.000 0.905 98 S CB 1.270 64.553 63.200 0.138 0.000 1.081 98 S HN 0.790 nan 8.310 nan 0.000 0.477 99 N N 0.897 119.789 118.700 0.320 0.000 2.621 99 N HA -0.133 4.610 4.740 0.004 0.000 0.269 99 N C -0.939 174.690 175.510 0.199 0.000 1.154 99 N CA 1.287 54.513 53.050 0.293 0.000 0.696 99 N CB -1.409 37.266 38.487 0.313 0.000 0.878 99 N HN 0.670 nan 8.380 nan 0.000 0.550 100 F N -2.354 117.348 119.950 -0.413 0.000 2.741 100 F HA 0.932 5.461 4.527 0.003 0.000 0.313 100 F C 0.576 175.913 175.800 -0.771 0.000 1.153 100 F CA -0.119 57.398 58.000 -0.803 0.000 0.931 100 F CB 1.015 39.865 39.000 -0.250 0.000 1.335 100 F HN 0.275 nan 8.300 nan 0.000 0.460 101 G N 0.585 109.023 108.800 -0.603 0.000 2.368 101 G HA2 0.513 4.475 3.960 0.004 0.000 0.269 101 G HA3 0.513 4.475 3.960 0.004 0.000 0.269 101 G C -1.886 173.009 174.900 -0.009 0.000 1.291 101 G CA -0.503 44.407 45.100 -0.317 0.000 0.903 101 G HN 1.339 nan 8.290 nan 0.000 0.483 102 M N -1.250 118.347 119.600 -0.006 0.000 2.833 102 M HA 0.857 5.340 4.480 0.004 0.000 0.270 102 M C -0.952 175.375 176.300 0.044 0.000 1.209 102 M CA -1.116 54.229 55.300 0.075 0.000 0.826 102 M CB 2.561 35.204 32.600 0.073 0.000 1.657 102 M HN 1.201 nan 8.290 nan 0.000 0.492 103 R N -1.028 119.504 120.500 0.053 0.000 2.664 103 R HA 0.463 4.805 4.340 0.004 0.000 0.266 103 R C -1.769 174.546 176.300 0.026 0.000 1.046 103 R CA -0.679 55.444 56.100 0.037 0.000 0.885 103 R CB 1.100 31.431 30.300 0.052 0.000 1.254 103 R HN 0.841 nan 8.270 nan 0.000 0.465 104 D N 1.580 121.997 120.400 0.028 0.000 2.737 104 D HA -0.166 4.477 4.640 0.004 0.000 0.238 104 D C -0.578 175.724 176.300 0.004 0.000 1.157 104 D CA 1.802 55.818 54.000 0.026 0.000 0.694 104 D CB -1.068 39.754 40.800 0.037 0.000 1.021 104 D HN 0.468 nan 8.370 nan 0.000 0.420 105 L N -3.872 117.355 121.223 0.007 0.000 2.775 105 L HA 0.741 5.083 4.340 0.004 0.000 0.263 105 L C -0.780 176.090 176.870 -0.000 0.000 1.017 105 L CA -0.639 54.194 54.840 -0.010 0.000 0.891 105 L CB 1.834 43.865 42.059 -0.046 0.000 1.482 105 L HN -0.184 nan 8.230 nan 0.000 0.410 106 T N 1.945 116.493 114.554 -0.009 0.000 2.812 106 T HA 0.711 5.064 4.350 0.004 0.000 0.282 106 T C -0.596 174.074 174.700 -0.050 0.000 0.990 106 T CA -0.264 61.820 62.100 -0.026 0.000 0.960 106 T CB 1.163 70.029 68.868 -0.002 0.000 0.948 106 T HN 0.588 nan 8.240 nan 0.000 0.438 107 L N 3.330 124.492 121.223 -0.101 0.000 2.272 107 L HA 0.462 4.804 4.340 0.004 0.000 0.289 107 L C 0.007 176.799 176.870 -0.131 0.000 1.032 107 L CA -0.744 54.033 54.840 -0.106 0.000 0.810 107 L CB 1.005 42.985 42.059 -0.133 0.000 1.205 107 L HN 0.574 nan 8.230 nan 0.000 0.422 108 D N 2.650 122.997 120.400 -0.087 0.000 2.441 108 D HA 0.186 4.828 4.640 0.004 0.000 0.231 108 D C 0.945 177.196 176.300 -0.081 0.000 1.073 108 D CA -0.378 53.568 54.000 -0.090 0.000 0.850 108 D CB 2.194 42.964 40.800 -0.049 0.000 1.062 108 D HN 0.667 nan 8.370 nan 0.000 0.524 109 G N 3.442 112.180 108.800 -0.105 0.000 2.598 109 G HA2 -0.254 3.708 3.960 0.004 0.000 0.215 109 G HA3 -0.254 3.708 3.960 0.004 0.000 0.215 109 G C 0.950 175.811 174.900 -0.066 0.000 1.131 109 G CA 0.042 45.089 45.100 -0.087 0.000 0.785 109 G HN 0.717 nan 8.290 nan 0.000 0.539 110 N N 0.134 118.798 118.700 -0.059 0.000 2.669 110 N HA -0.237 4.505 4.740 0.004 0.000 0.266 110 N C 1.587 177.072 175.510 -0.042 0.000 1.024 110 N CA 0.975 54.000 53.050 -0.042 0.000 0.766 110 N CB -0.674 37.794 38.487 -0.031 0.000 0.898 110 N HN 0.692 nan 8.380 nan 0.000 0.548 111 R N -0.782 119.689 120.500 -0.048 0.000 2.153 111 R HA 0.045 4.388 4.340 0.004 0.000 0.218 111 R C 0.951 177.229 176.300 -0.036 0.000 1.072 111 R CA 1.102 57.173 56.100 -0.047 0.000 0.990 111 R CB -0.051 30.214 30.300 -0.058 0.000 0.889 111 R HN 0.181 nan 8.270 nan 0.000 0.452 112 D N 1.432 121.816 120.400 -0.028 0.000 2.149 112 D HA -0.112 4.530 4.640 0.004 0.000 0.198 112 D C 0.627 176.915 176.300 -0.018 0.000 0.990 112 D CA 1.085 55.074 54.000 -0.019 0.000 0.839 112 D CB -0.155 40.638 40.800 -0.011 0.000 0.948 112 D HN 0.310 nan 8.370 nan 0.000 0.460 113 N N 0.091 118.779 118.700 -0.019 0.000 2.321 113 N HA 0.055 4.797 4.740 0.004 0.000 0.242 113 N C -0.020 175.477 175.510 -0.022 0.000 1.141 113 N CA 0.155 53.194 53.050 -0.018 0.000 0.864 113 N CB 1.044 39.522 38.487 -0.014 0.000 1.100 113 N HN 0.262 nan 8.380 nan 0.000 0.510 114 T N -2.587 111.951 114.554 -0.027 0.000 2.754 114 T HA 0.678 5.030 4.350 0.004 0.000 0.296 114 T C -0.612 174.068 174.700 -0.034 0.000 1.205 114 T CA -0.664 61.417 62.100 -0.030 0.000 1.009 114 T CB 2.002 70.849 68.868 -0.035 0.000 1.368 114 T HN 0.000 nan 8.240 nan 0.000 0.509 115 S N -1.237 114.441 115.700 -0.036 0.000 2.579 115 S HA 0.933 5.406 4.470 0.004 0.000 0.272 115 S C 0.103 174.677 174.600 -0.044 0.000 1.141 115 S CA -0.442 57.735 58.200 -0.039 0.000 0.843 115 S CB 1.172 64.351 63.200 -0.034 0.000 1.122 115 S HN 2.519 nan 8.310 nan 0.000 0.468 116 G N 0.623 109.394 108.800 -0.048 0.000 2.617 116 G HA2 0.041 4.004 3.960 0.004 0.000 0.686 116 G HA3 0.041 4.004 3.960 0.004 0.000 0.686 116 G C -0.991 173.873 174.900 -0.060 0.000 1.214 116 G CA -0.792 44.276 45.100 -0.054 0.000 0.796 116 G HN 0.897 nan 8.290 nan 0.000 0.654 117 K N 0.839 121.200 120.400 -0.064 0.000 2.262 117 K HA 0.484 4.806 4.320 0.004 0.000 0.288 117 K C 0.093 176.655 176.600 -0.064 0.000 1.090 117 K CA -0.525 55.722 56.287 -0.067 0.000 0.918 117 K CB 0.367 32.829 32.500 -0.062 0.000 1.139 117 K HN 0.455 nan 8.250 nan 0.000 0.462 118 V N 4.996 124.872 119.914 -0.064 0.000 2.370 118 V HA 0.187 4.309 4.120 0.004 0.000 0.279 118 V C -0.362 175.708 176.094 -0.041 0.000 1.029 118 V CA -0.818 61.447 62.300 -0.059 0.000 0.870 118 V CB 1.403 33.187 31.823 -0.064 0.000 0.984 118 V HN 0.758 nan 8.190 nan 0.000 0.451 119 D N 3.814 124.207 120.400 -0.012 0.000 2.192 119 D HA 0.346 4.989 4.640 0.004 0.000 0.246 119 D C 0.963 177.265 176.300 0.003 0.000 1.042 119 D CA -0.116 53.913 54.000 0.048 0.000 0.847 119 D CB 2.473 43.365 40.800 0.154 0.000 1.186 119 D HN 0.533 nan 8.370 nan 0.000 0.461 120 G N 1.737 110.512 108.800 -0.041 0.000 2.524 120 G HA2 -0.184 3.779 3.960 0.004 0.000 0.215 120 G HA3 -0.184 3.779 3.960 0.004 0.000 0.215 120 G C 0.125 175.042 174.900 0.029 0.000 1.239 120 G CA 0.361 45.405 45.100 -0.094 0.000 0.798 120 G HN 0.536 nan 8.290 nan 0.000 0.557 121 W N -0.378 120.845 121.300 -0.128 0.000 2.632 121 W HA 0.682 5.344 4.660 0.003 0.000 0.328 121 W C -2.313 174.294 176.519 0.146 0.000 1.044 121 W CA -1.708 55.639 57.345 0.002 0.000 1.225 121 W CB 1.411 30.871 29.460 -0.001 0.000 1.396 121 W HN -0.010 nan 8.180 nan 0.000 0.499 122 F N 7.592 127.181 119.950 -0.601 0.000 2.588 122 F HA 0.390 4.919 4.527 0.003 0.000 0.314 122 F C -1.057 174.377 175.800 -0.610 0.000 1.134 122 F CA -0.478 57.286 58.000 -0.393 0.000 0.961 122 F CB 1.274 40.152 39.000 -0.203 0.000 1.239 122 F HN 0.451 nan 8.300 nan 0.000 0.448 123 N N 3.917 122.104 118.700 -0.854 0.000 2.405 123 N HA 0.749 5.491 4.740 0.004 0.000 0.274 123 N C -1.216 174.087 175.510 -0.344 0.000 1.170 123 N CA -0.557 52.261 53.050 -0.388 0.000 0.848 123 N CB 2.294 40.818 38.487 0.061 0.000 1.629 123 N HN 1.050 nan 8.380 nan 0.000 0.481 124 G N -0.160 108.582 108.800 -0.095 0.000 2.328 124 G HA2 0.155 4.118 3.960 0.004 0.000 0.299 124 G HA3 0.155 4.118 3.960 0.004 0.000 0.299 124 G C -1.471 173.484 174.900 0.092 0.000 1.435 124 G CA -0.485 44.618 45.100 0.005 0.000 0.865 124 G HN 0.563 nan 8.290 nan 0.000 0.601 125 Y N 0.326 120.595 120.300 -0.052 0.000 2.475 125 Y HA 0.717 5.269 4.550 0.004 0.000 0.247 125 Y C 0.851 176.638 175.900 -0.189 0.000 1.023 125 Y CA 0.490 58.513 58.100 -0.128 0.000 1.058 125 Y CB 0.133 38.513 38.460 -0.132 0.000 1.033 125 Y HN 0.409 nan 8.280 nan 0.000 0.472 126 I N 1.824 122.163 120.570 -0.385 0.000 2.497 126 I HA 0.287 4.459 4.170 0.004 0.000 0.284 126 I C -2.662 173.443 176.117 -0.019 0.000 1.060 126 I CA -2.181 58.865 61.300 -0.422 0.000 1.071 126 I CB 2.092 39.584 38.000 -0.847 0.000 1.216 126 I HN 0.152 nan 8.210 nan 0.000 0.442 127 P HA 0.103 nan 4.420 nan 0.000 0.260 127 P C 0.805 178.176 177.300 0.118 0.000 1.207 127 P CA 0.796 63.995 63.100 0.165 0.000 0.780 127 P CB 0.415 32.214 31.700 0.165 0.000 0.789 128 G N 2.440 111.309 108.800 0.114 0.000 2.176 128 G HA2 -0.126 3.836 3.960 0.004 0.000 0.232 128 G HA3 -0.126 3.836 3.960 0.004 0.000 0.232 128 G C 0.492 175.431 174.900 0.066 0.000 0.986 128 G CA -0.314 44.843 45.100 0.094 0.000 0.643 128 G HN 0.837 nan 8.290 nan 0.000 0.522 129 G N -0.635 108.196 108.800 0.052 0.000 2.509 129 G HA2 0.554 4.517 3.960 0.004 0.000 0.328 129 G HA3 0.554 4.517 3.960 0.004 0.000 0.328 129 G C -0.988 174.000 174.900 0.147 0.000 1.194 129 G CA 0.146 45.287 45.100 0.069 0.000 0.967 129 G HN 0.341 nan 8.290 nan 0.000 0.488 130 D N -0.969 119.546 120.400 0.192 0.000 2.280 130 D HA 0.541 5.183 4.640 0.004 0.000 0.243 130 D C 0.513 176.819 176.300 0.010 0.000 1.129 130 D CA 1.142 55.198 54.000 0.095 0.000 0.848 130 D CB 0.597 41.426 40.800 0.048 0.000 1.107 130 D HN 0.863 nan 8.370 nan 0.000 0.471 131 G N 1.591 110.271 108.800 -0.200 0.000 2.347 131 G HA2 0.554 4.516 3.960 0.004 0.000 0.477 131 G HA3 0.554 4.516 3.960 0.004 0.000 0.477 131 G C -1.387 173.240 174.900 -0.454 0.000 1.349 131 G CA -0.323 44.402 45.100 -0.625 0.000 1.000 131 G HN 1.003 nan 8.290 nan 0.000 0.605 132 A N -0.456 122.094 122.820 -0.450 0.000 2.544 132 A HA 0.729 5.051 4.320 0.004 0.000 0.291 132 A C -1.480 176.058 177.584 -0.076 0.000 1.055 132 A CA -0.271 51.674 52.037 -0.153 0.000 0.651 132 A CB 1.094 20.026 19.000 -0.114 0.000 1.296 132 A HN 0.912 nan 8.150 nan 0.000 0.431 133 D N 0.460 120.885 120.400 0.042 0.000 2.313 133 D HA 0.667 5.309 4.640 0.004 0.000 0.247 133 D C 0.067 176.443 176.300 0.127 0.000 1.094 133 D CA 0.317 54.397 54.000 0.133 0.000 0.925 133 D CB 0.675 41.644 40.800 0.281 0.000 1.188 133 D HN 0.463 nan 8.370 nan 0.000 0.430 134 R N 0.707 121.309 120.500 0.170 0.000 2.771 134 R HA 0.245 4.587 4.340 0.004 0.000 0.274 134 R C -1.151 175.226 176.300 0.128 0.000 0.987 134 R CA -0.829 55.340 56.100 0.115 0.000 0.908 134 R CB 1.672 32.014 30.300 0.069 0.000 1.213 134 R HN 0.414 nan 8.270 nan 0.000 0.468 135 D N 0.783 121.228 120.400 0.074 0.000 2.904 135 D HA -0.135 4.507 4.640 0.004 0.000 0.231 135 D C -0.479 175.815 176.300 -0.009 0.000 1.185 135 D CA 0.730 54.764 54.000 0.057 0.000 0.783 135 D CB -1.105 39.751 40.800 0.092 0.000 0.961 135 D HN 0.058 nan 8.370 nan 0.000 0.409 136 V N 0.511 120.352 119.914 -0.122 0.000 2.713 136 V HA 0.686 4.808 4.120 0.004 0.000 0.307 136 V C 0.849 176.801 176.094 -0.236 0.000 1.052 136 V CA -0.187 61.870 62.300 -0.405 0.000 0.967 136 V CB 2.363 33.893 31.823 -0.489 0.000 1.019 136 V HN 0.349 nan 8.190 nan 0.000 0.459 137 T N 4.160 118.538 114.554 -0.293 0.000 3.293 137 T HA 0.569 4.921 4.350 0.004 0.000 0.320 137 T C -0.819 173.764 174.700 -0.196 0.000 0.995 137 T CA -0.156 61.865 62.100 -0.132 0.000 1.041 137 T CB 0.835 69.755 68.868 0.087 0.000 1.058 137 T HN 0.398 nan 8.240 nan 0.000 0.453 138 I N 2.589 123.010 120.570 -0.249 0.000 2.474 138 I HA 0.558 4.730 4.170 0.004 0.000 0.294 138 I C -0.196 175.829 176.117 -0.154 0.000 1.005 138 I CA -0.751 60.385 61.300 -0.273 0.000 1.113 138 I CB 1.913 39.632 38.000 -0.469 0.000 1.289 138 I HN 0.420 nan 8.210 nan 0.000 0.436 139 E N 5.316 125.468 120.200 -0.080 0.000 2.308 139 E HA 0.367 4.719 4.350 0.004 0.000 0.275 139 E C -0.985 175.612 176.600 -0.005 0.000 0.890 139 E CA -0.954 55.422 56.400 -0.039 0.000 0.754 139 E CB 2.421 32.115 29.700 -0.010 0.000 1.207 139 E HN 0.459 nan 8.360 nan 0.000 0.426 140 R N -0.015 120.489 120.500 0.007 0.000 3.038 140 R HA -0.159 4.183 4.340 0.004 0.000 0.242 140 R C -0.603 175.731 176.300 0.057 0.000 0.866 140 R CA 0.247 56.371 56.100 0.039 0.000 0.601 140 R CB -1.523 28.801 30.300 0.040 0.000 1.107 140 R HN 0.122 nan 8.270 nan 0.000 0.492 141 V N 0.645 120.610 119.914 0.086 0.000 2.555 141 V HA 0.287 4.409 4.120 0.004 0.000 0.302 141 V C 0.277 176.488 176.094 0.196 0.000 1.038 141 V CA -0.664 61.713 62.300 0.128 0.000 0.887 141 V CB 2.003 33.927 31.823 0.169 0.000 0.991 141 V HN 0.339 nan 8.190 nan 0.000 0.434 142 E N 3.522 123.776 120.200 0.090 0.000 2.165 142 E HA 0.618 4.970 4.350 0.004 0.000 0.266 142 E C -1.882 174.620 176.600 -0.163 0.000 0.889 142 E CA -0.462 55.955 56.400 0.029 0.000 0.756 142 E CB 2.011 31.739 29.700 0.047 0.000 1.131 142 E HN 0.452 nan 8.360 nan 0.000 0.411 143 V N 6.185 125.891 119.914 -0.346 0.000 2.407 143 V HA 0.485 4.607 4.120 0.004 0.000 0.291 143 V C -0.139 175.631 176.094 -0.539 0.000 1.018 143 V CA -0.649 61.329 62.300 -0.537 0.000 0.842 143 V CB 1.076 32.307 31.823 -0.987 0.000 0.996 143 V HN 0.720 nan 8.190 nan 0.000 0.426 144 R N 2.921 123.137 120.500 -0.473 0.000 2.808 144 R HA 0.672 5.014 4.340 0.004 0.000 0.272 144 R C -0.454 175.666 176.300 -0.300 0.000 0.995 144 R CA -0.615 55.163 56.100 -0.537 0.000 0.917 144 R CB 1.601 31.461 30.300 -0.732 0.000 1.217 144 R HN 0.355 nan 8.270 nan 0.000 0.471 145 E N 0.228 120.290 120.200 -0.231 0.000 3.496 145 E HA -0.149 4.203 4.350 0.004 0.000 0.300 145 E C -0.264 176.260 176.600 -0.127 0.000 0.877 145 E CA 1.129 57.447 56.400 -0.136 0.000 1.050 145 E CB -1.033 28.610 29.700 -0.095 0.000 1.532 145 E HN 0.559 nan 8.360 nan 0.000 0.447 146 M N 0.031 119.537 119.600 -0.156 0.000 2.243 146 M HA 0.086 4.568 4.480 0.004 0.000 0.341 146 M C 1.912 178.142 176.300 -0.116 0.000 1.130 146 M CA 0.747 55.970 55.300 -0.129 0.000 1.162 146 M CB 0.381 32.899 32.600 -0.137 0.000 1.497 146 M HN 0.047 nan 8.290 nan 0.000 0.456 147 S N 0.157 115.797 115.700 -0.099 0.000 2.527 147 S HA 0.154 4.627 4.470 0.004 0.000 0.222 147 S C 1.006 175.527 174.600 -0.131 0.000 0.985 147 S CA 0.294 58.434 58.200 -0.100 0.000 0.921 147 S CB -0.117 63.035 63.200 -0.082 0.000 0.772 147 S HN 0.837 nan 8.310 nan 0.000 0.529 148 G N -0.059 108.660 108.800 -0.136 0.000 3.414 148 G HA2 0.555 4.518 3.960 0.004 0.000 0.196 148 G HA3 0.555 4.518 3.960 0.004 0.000 0.196 148 G C -0.860 173.890 174.900 -0.251 0.000 1.486 148 G CA -0.869 44.103 45.100 -0.213 0.000 0.811 148 G HN 0.327 nan 8.290 nan 0.000 0.704 149 Y N 0.488 120.769 120.300 -0.032 0.000 2.300 149 Y HA 0.443 4.995 4.550 0.004 0.000 0.328 149 Y C 1.590 177.425 175.900 -0.107 0.000 1.270 149 Y CA 0.345 58.427 58.100 -0.030 0.000 1.352 149 Y CB 1.349 39.843 38.460 0.056 0.000 1.286 149 Y HN 0.431 nan 8.280 nan 0.000 0.536 150 G N 0.960 109.756 108.800 -0.006 0.000 2.624 150 G HA2 -0.014 3.948 3.960 0.004 0.000 0.216 150 G HA3 -0.014 3.948 3.960 0.004 0.000 0.216 150 G C -0.566 174.119 174.900 -0.360 0.000 1.274 150 G CA -0.017 44.913 45.100 -0.283 0.000 0.856 150 G HN 0.379 nan 8.290 nan 0.000 0.555 151 F N 0.599 120.403 119.950 -0.244 0.000 2.411 151 F HA 0.449 4.979 4.527 0.004 0.000 0.352 151 F C -0.297 175.542 175.800 0.064 0.000 1.123 151 F CA -0.794 57.130 58.000 -0.126 0.000 1.044 151 F CB 2.172 40.928 39.000 -0.407 0.000 1.135 151 F HN 0.043 nan 8.300 nan 0.000 0.461 152 D N 4.728 125.359 120.400 0.385 0.000 2.980 152 D HA 0.190 4.832 4.640 0.004 0.000 0.333 152 D C -2.595 173.810 176.300 0.175 0.000 1.356 152 D CA -2.159 51.980 54.000 0.232 0.000 0.847 152 D CB 0.358 41.289 40.800 0.219 0.000 1.122 152 D HN 0.048 nan 8.370 nan 0.000 0.475 153 P HA -0.036 nan 4.420 nan 0.000 0.258 153 P C -0.149 177.131 177.300 -0.034 0.000 1.187 153 P CA 0.362 63.587 63.100 0.209 0.000 0.767 153 P CB 0.486 32.359 31.700 0.288 0.000 0.770 154 H N 2.008 120.876 119.070 -0.338 0.000 2.615 154 H HA 0.193 4.751 4.556 0.004 0.000 0.346 154 H C -0.080 175.168 175.328 -0.132 0.000 1.200 154 H CA -0.838 55.032 56.048 -0.297 0.000 1.264 154 H CB 1.635 31.040 29.762 -0.596 0.000 1.699 154 H HN 0.443 nan 8.280 nan 0.000 0.567 155 E N 1.782 122.066 120.200 0.140 0.000 2.606 155 E HA -0.057 4.295 4.350 0.004 0.000 0.248 155 E C -0.876 175.779 176.600 0.092 0.000 1.005 155 E CA 0.082 56.558 56.400 0.126 0.000 0.946 155 E CB 0.204 30.044 29.700 0.234 0.000 0.928 155 E HN 0.481 nan 8.360 nan 0.000 0.494 156 Q N 2.566 122.344 119.800 -0.038 0.000 2.372 156 Q HA 0.487 4.829 4.340 0.004 0.000 0.273 156 Q C -1.227 174.738 176.000 -0.059 0.000 1.078 156 Q CA -1.015 54.682 55.803 -0.176 0.000 0.806 156 Q CB 2.052 30.403 28.738 -0.645 0.000 1.332 156 Q HN 0.255 nan 8.270 nan 0.000 0.435 157 T N 2.909 117.459 114.554 -0.007 0.000 2.855 157 T HA 0.610 4.962 4.350 0.004 0.000 0.281 157 T C -0.417 174.309 174.700 0.043 0.000 1.007 157 T CA -0.523 61.602 62.100 0.042 0.000 1.009 157 T CB 0.671 69.589 68.868 0.083 0.000 0.983 157 T HN 0.496 nan 8.240 nan 0.000 0.455 158 I N 2.814 123.412 120.570 0.046 0.000 2.474 158 I HA 0.367 4.539 4.170 0.004 0.000 0.294 158 I C 0.147 176.295 176.117 0.052 0.000 1.005 158 I CA -0.839 60.489 61.300 0.046 0.000 1.113 158 I CB 1.635 39.652 38.000 0.028 0.000 1.289 158 I HN 0.677 nan 8.210 nan 0.000 0.436 159 N N 4.123 122.855 118.700 0.054 0.000 2.671 159 N HA -0.204 4.539 4.740 0.004 0.000 0.261 159 N C -1.482 174.062 175.510 0.057 0.000 1.053 159 N CA 0.309 53.391 53.050 0.053 0.000 0.732 159 N CB -0.587 37.924 38.487 0.041 0.000 0.887 159 N HN 0.466 nan 8.380 nan 0.000 0.546 160 L N 0.585 121.859 121.223 0.084 0.000 2.334 160 L HA 0.777 5.119 4.340 0.004 0.000 0.275 160 L C -0.179 176.764 176.870 0.123 0.000 1.036 160 L CA -0.025 54.866 54.840 0.085 0.000 0.807 160 L CB 1.950 44.087 42.059 0.130 0.000 1.231 160 L HN 0.206 nan 8.230 nan 0.000 0.438 161 T N 6.260 120.849 114.554 0.059 0.000 2.965 161 T HA 0.543 4.895 4.350 0.004 0.000 0.306 161 T C -0.541 174.138 174.700 -0.034 0.000 0.991 161 T CA -0.072 62.063 62.100 0.059 0.000 1.001 161 T CB 0.374 69.254 68.868 0.021 0.000 0.984 161 T HN 0.442 nan 8.240 nan 0.000 0.446 162 I N 5.035 125.588 120.570 -0.028 0.000 2.390 162 I HA 0.492 4.664 4.170 0.004 0.000 0.283 162 I C 0.195 176.195 176.117 -0.196 0.000 1.016 162 I CA -0.866 60.278 61.300 -0.261 0.000 1.151 162 I CB 1.061 38.702 38.000 -0.598 0.000 1.293 162 I HN 0.507 nan 8.210 nan 0.000 0.458 163 R N 4.148 124.561 120.500 -0.146 0.000 2.807 163 R HA 0.510 4.852 4.340 0.004 0.000 0.276 163 R C -0.786 175.471 176.300 -0.072 0.000 0.979 163 R CA -0.743 55.301 56.100 -0.092 0.000 0.928 163 R CB 1.139 31.412 30.300 -0.046 0.000 1.191 163 R HN 0.439 nan 8.270 nan 0.000 0.471 164 D N 0.440 120.815 120.400 -0.042 0.000 2.692 164 D HA -0.172 4.470 4.640 0.004 0.000 0.233 164 D C -0.904 175.413 176.300 0.028 0.000 1.172 164 D CA 1.298 55.299 54.000 0.002 0.000 0.636 164 D CB -1.067 39.739 40.800 0.011 0.000 1.028 164 D HN 0.577 nan 8.370 nan 0.000 0.419 165 S N -0.982 114.737 115.700 0.031 0.000 2.689 165 S HA 0.783 5.256 4.470 0.004 0.000 0.306 165 S C 0.158 174.929 174.600 0.285 0.000 1.104 165 S CA -0.836 57.434 58.200 0.115 0.000 0.973 165 S CB 3.013 66.190 63.200 -0.038 0.000 1.121 165 S HN 0.102 nan 8.310 nan 0.000 0.523 166 V N 0.769 120.885 119.914 0.336 0.000 2.524 166 V HA 0.779 4.901 4.120 0.004 0.000 0.297 166 V C -0.508 175.706 176.094 0.200 0.000 1.035 166 V CA -0.811 61.689 62.300 0.333 0.000 0.867 166 V CB 1.039 33.039 31.823 0.295 0.000 1.004 166 V HN 0.994 nan 8.190 nan 0.000 0.426 167 A N 4.078 126.962 122.820 0.106 0.000 2.303 167 A HA 0.972 5.294 4.320 0.004 0.000 0.320 167 A C -0.658 176.756 177.584 -0.284 0.000 1.192 167 A CA -0.364 51.532 52.037 -0.236 0.000 0.821 167 A CB 0.654 19.334 19.000 -0.534 0.000 1.188 167 A HN 1.575 nan 8.150 nan 0.000 0.492 168 H N -0.775 118.045 119.070 -0.416 0.000 3.079 168 H HA 0.572 5.130 4.556 0.003 0.000 0.356 168 H C -0.765 174.370 175.328 -0.321 0.000 1.221 168 H CA -0.526 55.183 56.048 -0.565 0.000 1.185 168 H CB 0.900 29.934 29.762 -1.213 0.000 1.882 168 H HN 0.506 nan 8.280 nan 0.000 0.543 169 D N 1.052 121.405 120.400 -0.079 0.000 2.835 169 D HA -0.170 4.473 4.640 0.004 0.000 0.230 169 D C -0.751 175.485 176.300 -0.107 0.000 1.130 169 D CA 0.660 54.644 54.000 -0.027 0.000 0.738 169 D CB -0.785 40.070 40.800 0.091 0.000 1.090 169 D HN 0.662 nan 8.370 nan 0.000 0.433 170 N N -0.692 117.924 118.700 -0.140 0.000 2.459 170 N HA 0.411 5.153 4.740 0.004 0.000 0.288 170 N C 1.535 176.968 175.510 -0.128 0.000 1.186 170 N CA 0.104 53.064 53.050 -0.150 0.000 0.917 170 N CB 1.044 39.420 38.487 -0.183 0.000 1.219 170 N HN 0.088 nan 8.380 nan 0.000 0.525 171 G N -0.038 108.677 108.800 -0.142 0.000 2.422 171 G HA2 -0.017 3.945 3.960 0.004 0.000 0.218 171 G HA3 -0.017 3.945 3.960 0.004 0.000 0.218 171 G C 0.911 175.696 174.900 -0.192 0.000 1.140 171 G CA 0.916 45.926 45.100 -0.149 0.000 0.775 171 G HN 0.367 nan 8.290 nan 0.000 0.545 172 L N -1.013 120.057 121.223 -0.256 0.000 2.801 172 L HA 0.394 4.737 4.340 0.004 0.000 0.221 172 L C -0.260 176.510 176.870 -0.166 0.000 1.895 172 L CA -0.991 53.664 54.840 -0.309 0.000 2.760 172 L CB 0.058 41.706 42.059 -0.686 0.000 2.629 172 L HN -0.110 nan 8.230 nan 0.000 0.670 173 D N 0.434 120.796 120.400 -0.063 0.000 2.339 173 D HA 0.128 4.770 4.640 0.004 0.000 0.245 173 D C 0.645 177.000 176.300 0.092 0.000 1.115 173 D CA 0.259 54.334 54.000 0.124 0.000 0.917 173 D CB 1.531 42.534 40.800 0.339 0.000 1.192 173 D HN 0.603 nan 8.370 nan 0.000 0.428 174 G N 0.652 109.479 108.800 0.044 0.000 2.394 174 G HA2 -0.079 3.883 3.960 0.004 0.000 0.214 174 G HA3 -0.079 3.883 3.960 0.004 0.000 0.214 174 G C 0.101 174.895 174.900 -0.177 0.000 1.176 174 G CA 0.418 45.466 45.100 -0.086 0.000 0.786 174 G HN 0.358 nan 8.290 nan 0.000 0.533 175 F N -0.357 119.511 119.950 -0.137 0.000 2.529 175 F HA 0.590 5.119 4.527 0.004 0.000 0.320 175 F C -0.481 175.401 175.800 0.137 0.000 1.118 175 F CA -0.991 56.969 58.000 -0.067 0.000 0.915 175 F CB 2.639 41.369 39.000 -0.450 0.000 1.161 175 F HN -0.190 nan 8.300 nan 0.000 0.445 176 V N 2.392 122.519 119.914 0.356 0.000 2.555 176 V HA 0.759 4.881 4.120 0.004 0.000 0.302 176 V C -0.225 176.030 176.094 0.268 0.000 1.038 176 V CA -0.955 61.501 62.300 0.259 0.000 0.887 176 V CB 1.672 33.523 31.823 0.046 0.000 0.991 176 V HN 0.860 nan 8.190 nan 0.000 0.434 177 A N 2.532 125.433 122.820 0.134 0.000 2.923 177 A HA 0.380 4.702 4.320 0.004 0.000 0.343 177 A C -0.076 177.388 177.584 -0.200 0.000 1.199 177 A CA -0.338 51.639 52.037 -0.100 0.000 0.878 177 A CB -0.196 18.518 19.000 -0.477 0.000 1.104 177 A HN 0.776 nan 8.150 nan 0.000 0.483 178 D N 1.193 121.477 120.400 -0.194 0.000 2.393 178 D HA 0.124 4.766 4.640 0.004 0.000 0.232 178 D C -0.251 175.946 176.300 -0.171 0.000 1.192 178 D CA 0.252 54.076 54.000 -0.295 0.000 0.882 178 D CB -0.071 40.330 40.800 -0.666 0.000 1.038 178 D HN 0.597 nan 8.370 nan 0.000 0.499 179 Y N 2.697 122.844 120.300 -0.255 0.000 2.987 179 Y HA -0.287 4.265 4.550 0.004 0.000 0.177 179 Y C -0.950 174.859 175.900 -0.151 0.000 1.560 179 Y CA -0.202 57.791 58.100 -0.179 0.000 0.893 179 Y CB -0.705 37.681 38.460 -0.123 0.000 1.372 179 Y HN 0.435 nan 8.280 nan 0.000 0.397 180 L N 3.886 125.127 121.223 0.030 0.000 2.334 180 L HA 0.803 5.146 4.340 0.004 0.000 0.276 180 L C -0.333 176.575 176.870 0.063 0.000 1.014 180 L CA -1.249 53.564 54.840 -0.046 0.000 0.815 180 L CB 1.857 43.703 42.059 -0.354 0.000 1.268 180 L HN 0.015 nan 8.230 nan 0.000 0.428 181 V N 0.280 120.259 119.914 0.108 0.000 2.709 181 V HA 0.277 4.399 4.120 0.004 0.000 0.308 181 V C -0.530 175.593 176.094 0.048 0.000 1.062 181 V CA -0.847 61.524 62.300 0.119 0.000 0.901 181 V CB 1.781 33.724 31.823 0.200 0.000 1.003 181 V HN 0.852 nan 8.190 nan 0.000 0.425 182 D N 2.360 122.760 120.400 -0.000 0.000 2.735 182 D HA -0.144 4.498 4.640 0.004 0.000 0.235 182 D C 0.296 176.639 176.300 0.072 0.000 1.175 182 D CA 1.086 55.092 54.000 0.011 0.000 0.683 182 D CB -0.336 40.455 40.800 -0.014 0.000 1.008 182 D HN 0.598 nan 8.370 nan 0.000 0.416 183 S N -0.901 114.898 115.700 0.166 0.000 2.751 183 S HA 0.807 5.280 4.470 0.004 0.000 0.310 183 S C -0.069 174.662 174.600 0.217 0.000 1.128 183 S CA -0.732 57.608 58.200 0.234 0.000 0.931 183 S CB 3.254 66.619 63.200 0.275 0.000 1.177 183 S HN 0.083 nan 8.310 nan 0.000 0.530 184 V N 1.487 121.533 119.914 0.220 0.000 2.817 184 V HA 0.435 4.557 4.120 0.004 0.000 0.303 184 V C -1.705 174.583 176.094 0.323 0.000 1.151 184 V CA -0.520 61.809 62.300 0.047 0.000 0.929 184 V CB 1.521 33.346 31.823 0.003 0.000 1.030 184 V HN 0.863 nan 8.190 nan 0.000 0.427 185 F N 2.972 122.811 119.950 -0.185 0.000 2.426 185 F HA 0.630 5.159 4.527 0.004 0.000 0.348 185 F C 0.188 175.881 175.800 -0.178 0.000 1.124 185 F CA -0.531 57.401 58.000 -0.113 0.000 1.008 185 F CB 1.890 40.867 39.000 -0.038 0.000 1.139 185 F HN 0.512 nan 8.300 nan 0.000 0.452 186 E N 4.056 124.265 120.200 0.016 0.000 2.275 186 E HA 0.219 4.571 4.350 0.004 0.000 0.270 186 E C -0.723 175.843 176.600 -0.057 0.000 0.882 186 E CA -0.620 55.756 56.400 -0.041 0.000 0.758 186 E CB 0.956 30.636 29.700 -0.035 0.000 1.195 186 E HN 0.638 nan 8.360 nan 0.000 0.419 187 N N 2.805 121.469 118.700 -0.059 0.000 2.725 187 N HA -0.178 4.565 4.740 0.004 0.000 0.251 187 N C -1.209 174.285 175.510 -0.027 0.000 1.031 187 N CA 0.767 53.795 53.050 -0.037 0.000 0.720 187 N CB -1.221 37.256 38.487 -0.017 0.000 0.930 187 N HN 0.549 nan 8.380 nan 0.000 0.543 188 N N -0.016 118.649 118.700 -0.059 0.000 2.443 188 N HA 0.578 5.320 4.740 0.004 0.000 0.293 188 N C -0.132 175.439 175.510 0.101 0.000 1.159 188 N CA -0.328 52.693 53.050 -0.049 0.000 0.904 188 N CB 2.100 40.352 38.487 -0.392 0.000 1.214 188 N HN -0.102 nan 8.380 nan 0.000 0.513 189 V N 0.485 120.529 119.914 0.216 0.000 2.525 189 V HA 0.631 4.753 4.120 0.004 0.000 0.299 189 V C -0.538 175.774 176.094 0.363 0.000 1.034 189 V CA -0.939 61.542 62.300 0.301 0.000 0.863 189 V CB 1.313 33.327 31.823 0.319 0.000 0.999 189 V HN 0.796 nan 8.190 nan 0.000 0.423 190 A N 5.610 128.615 122.820 0.308 0.000 2.304 190 A HA 0.952 5.274 4.320 0.004 0.000 0.314 190 A C -1.043 176.529 177.584 -0.021 0.000 1.187 190 A CA -0.474 51.653 52.037 0.150 0.000 0.810 190 A CB 0.842 19.880 19.000 0.063 0.000 1.183 190 A HN 1.276 nan 8.150 nan 0.000 0.487 191 Y N -1.217 118.970 120.300 -0.188 0.000 2.625 191 Y HA 0.628 5.180 4.550 0.003 0.000 0.338 191 Y C 0.522 176.346 175.900 -0.126 0.000 1.123 191 Y CA -0.868 56.991 58.100 -0.400 0.000 1.046 191 Y CB 1.129 38.945 38.460 -1.073 0.000 1.299 191 Y HN 1.981 nan 8.280 nan 0.000 0.464 192 A N 0.876 123.783 122.820 0.145 0.000 2.910 192 A HA -0.263 4.059 4.320 0.004 0.000 0.267 192 A C -0.423 177.177 177.584 0.026 0.000 1.310 192 A CA 1.169 53.288 52.037 0.135 0.000 0.934 192 A CB -2.582 16.558 19.000 0.233 0.000 1.057 192 A HN 0.760 nan 8.150 nan 0.000 0.742 193 N N 0.199 118.890 118.700 -0.015 0.000 2.529 193 N HA 0.264 5.006 4.740 0.004 0.000 0.278 193 N C 0.386 175.879 175.510 -0.028 0.000 1.146 193 N CA 0.048 53.072 53.050 -0.042 0.000 0.980 193 N CB 0.712 39.169 38.487 -0.051 0.000 1.124 193 N HN 0.275 nan 8.380 nan 0.000 0.458 194 D N 0.753 121.120 120.400 -0.055 0.000 2.218 194 D HA -0.073 4.570 4.640 0.004 0.000 0.204 194 D C 1.314 177.566 176.300 -0.080 0.000 0.976 194 D CA 1.392 55.357 54.000 -0.059 0.000 0.853 194 D CB 0.601 41.354 40.800 -0.078 0.000 0.939 194 D HN 0.496 nan 8.370 nan 0.000 0.481 195 R N -1.251 119.180 120.500 -0.114 0.000 2.721 195 R HA 0.174 4.516 4.340 0.004 0.000 0.104 195 R C -0.072 176.161 176.300 -0.113 0.000 1.052 195 R CA -0.550 55.427 56.100 -0.205 0.000 0.852 195 R CB 0.390 30.476 30.300 -0.357 0.000 0.799 195 R HN 0.026 nan 8.270 nan 0.000 0.373 196 H N -0.785 118.324 119.070 0.065 0.000 2.679 196 H HA 0.125 4.683 4.556 0.004 0.000 0.369 196 H C 0.837 176.233 175.328 0.114 0.000 1.178 196 H CA 0.536 56.648 56.048 0.106 0.000 1.419 196 H CB 1.087 30.931 29.762 0.137 0.000 1.458 196 H HN 0.848 nan 8.280 nan 0.000 0.605 197 G N 0.824 109.815 108.800 0.318 0.000 2.417 197 G HA2 -0.034 3.928 3.960 0.004 0.000 0.212 197 G HA3 -0.034 3.928 3.960 0.004 0.000 0.212 197 G C -0.215 174.765 174.900 0.133 0.000 1.187 197 G CA 0.234 45.481 45.100 0.244 0.000 0.804 197 G HN 0.342 nan 8.290 nan 0.000 0.534 198 F N 0.101 120.226 119.950 0.292 0.000 2.518 198 F HA 0.494 5.024 4.527 0.004 0.000 0.323 198 F C -0.580 175.347 175.800 0.211 0.000 1.129 198 F CA -1.392 56.789 58.000 0.302 0.000 0.920 198 F CB 2.137 41.280 39.000 0.238 0.000 1.160 198 F HN -0.068 nan 8.300 nan 0.000 0.440 199 N N 2.849 121.763 118.700 0.357 0.000 2.626 199 N HA 0.373 5.116 4.740 0.004 0.000 0.249 199 N C -1.719 173.883 175.510 0.154 0.000 1.021 199 N CA -0.250 52.928 53.050 0.213 0.000 0.886 199 N CB 1.228 39.900 38.487 0.309 0.000 1.149 199 N HN 0.274 nan 8.380 nan 0.000 0.517 200 V N 3.551 123.511 119.914 0.077 0.000 2.368 200 V HA 0.466 4.588 4.120 0.004 0.000 0.266 200 V C 0.214 176.262 176.094 -0.076 0.000 1.045 200 V CA -0.449 61.844 62.300 -0.013 0.000 0.899 200 V CB 0.723 32.547 31.823 0.002 0.000 1.006 200 V HN 0.422 nan 8.190 nan 0.000 0.470 201 V N 4.067 123.915 119.914 -0.110 0.000 3.167 201 V HA 0.648 4.770 4.120 0.004 0.000 0.310 201 V C -0.042 175.946 176.094 -0.175 0.000 1.207 201 V CA -0.159 62.066 62.300 -0.124 0.000 1.059 201 V CB 2.596 34.379 31.823 -0.068 0.000 1.079 201 V HN 0.940 nan 8.190 nan 0.000 0.446 202 T N 2.997 117.447 114.554 -0.173 0.000 3.032 202 T HA -0.146 4.206 4.350 0.004 0.000 0.453 202 T C 0.669 175.116 174.700 -0.421 0.000 0.774 202 T CA 1.042 63.018 62.100 -0.207 0.000 2.352 202 T CB -1.836 66.967 68.868 -0.108 0.000 1.663 202 T HN 1.864 nan 8.240 nan 0.000 0.599 203 S N -1.521 113.904 115.700 -0.458 0.000 3.143 203 S HA -0.241 4.231 4.470 0.004 0.000 0.291 203 S C 0.908 175.101 174.600 -0.678 0.000 1.294 203 S CA 1.525 59.315 58.200 -0.683 0.000 1.115 203 S CB -1.559 60.958 63.200 -1.138 0.000 1.318 203 S HN 1.084 nan 8.310 nan 0.000 0.685 204 T N 2.592 116.890 114.554 -0.427 0.000 2.933 204 T HA 0.304 4.657 4.350 0.004 0.000 0.306 204 T C 0.163 174.840 174.700 -0.038 0.000 1.045 204 T CA 0.855 62.819 62.100 -0.226 0.000 1.143 204 T CB -0.052 68.631 68.868 -0.309 0.000 1.003 204 T HN 0.816 nan 8.240 nan 0.000 0.540 205 H N -0.778 118.227 119.070 -0.108 0.000 3.008 205 H HA 0.473 5.032 4.556 0.004 0.000 0.354 205 H C -0.967 174.381 175.328 0.034 0.000 1.252 205 H CA -1.455 54.572 56.048 -0.035 0.000 1.117 205 H CB 1.058 30.790 29.762 -0.049 0.000 1.857 205 H HN 0.405 nan 8.280 nan 0.000 0.547 206 D N 0.077 120.448 120.400 -0.048 0.000 2.697 206 D HA -0.239 4.403 4.640 0.004 0.000 0.235 206 D C -1.194 175.133 176.300 0.045 0.000 1.167 206 D CA 1.174 55.121 54.000 -0.087 0.000 0.656 206 D CB -1.047 39.609 40.800 -0.240 0.000 1.025 206 D HN 0.328 nan 8.370 nan 0.000 0.419 207 F N 0.247 120.127 119.950 -0.116 0.000 2.507 207 F HA 0.516 5.045 4.527 0.003 0.000 0.325 207 F C -0.906 174.808 175.800 -0.142 0.000 1.116 207 F CA -0.957 56.958 58.000 -0.142 0.000 0.930 207 F CB 1.705 40.601 39.000 -0.172 0.000 1.146 207 F HN -0.187 nan 8.300 nan 0.000 0.447 208 V N 7.122 126.627 119.914 -0.681 0.000 2.495 208 V HA 0.462 4.584 4.120 0.004 0.000 0.298 208 V C -0.419 175.180 176.094 -0.825 0.000 1.031 208 V CA -0.681 61.262 62.300 -0.595 0.000 0.871 208 V CB 1.879 33.527 31.823 -0.291 0.000 0.988 208 V HN 0.744 nan 8.190 nan 0.000 0.432 209 M N 4.220 123.459 119.600 -0.601 0.000 2.043 209 M HA 0.448 4.931 4.480 0.004 0.000 0.322 209 M C -0.684 175.474 176.300 -0.237 0.000 0.962 209 M CA -0.188 54.850 55.300 -0.437 0.000 0.927 209 M CB 1.685 34.049 32.600 -0.394 0.000 1.466 209 M HN 0.531 nan 8.290 nan 0.000 0.412 210 T N 2.239 116.689 114.554 -0.173 0.000 2.807 210 T HA 0.329 4.681 4.350 0.004 0.000 0.279 210 T C 0.278 174.921 174.700 -0.096 0.000 0.993 210 T CA -0.632 61.400 62.100 -0.114 0.000 0.970 210 T CB 0.756 69.567 68.868 -0.095 0.000 0.950 210 T HN 0.712 nan 8.240 nan 0.000 0.441 211 N N 2.945 121.597 118.700 -0.080 0.000 2.705 211 N HA -0.161 4.582 4.740 0.004 0.000 0.255 211 N C -0.696 174.741 175.510 -0.122 0.000 1.008 211 N CA 0.602 53.604 53.050 -0.081 0.000 0.742 211 N CB -1.003 37.452 38.487 -0.053 0.000 0.906 211 N HN 0.615 nan 8.380 nan 0.000 0.541 212 N N -0.138 118.443 118.700 -0.199 0.000 2.456 212 N HA 0.532 5.275 4.740 0.004 0.000 0.296 212 N C -0.191 175.062 175.510 -0.428 0.000 1.102 212 N CA -0.330 52.534 53.050 -0.310 0.000 0.924 212 N CB 2.102 40.232 38.487 -0.595 0.000 1.186 212 N HN -0.114 nan 8.380 nan 0.000 0.492 213 V N 0.652 120.422 119.914 -0.241 0.000 2.531 213 V HA 0.669 4.791 4.120 0.004 0.000 0.301 213 V C -0.471 175.627 176.094 0.007 0.000 1.034 213 V CA -0.894 61.282 62.300 -0.208 0.000 0.865 213 V CB 1.368 33.219 31.823 0.047 0.000 0.995 213 V HN 0.793 nan 8.190 nan 0.000 0.424 214 A N 5.322 128.092 122.820 -0.082 0.000 2.335 214 A HA 0.943 5.265 4.320 0.004 0.000 0.304 214 A C -1.209 176.304 177.584 -0.118 0.000 1.118 214 A CA -0.518 51.589 52.037 0.116 0.000 0.757 214 A CB 1.096 20.374 19.000 0.464 0.000 1.188 214 A HN 1.347 nan 8.150 nan 0.000 0.460 215 Y N -0.719 119.485 120.300 -0.161 0.000 2.544 215 Y HA 0.634 5.186 4.550 0.003 0.000 0.342 215 Y C 0.554 176.423 175.900 -0.051 0.000 1.062 215 Y CA -1.215 56.670 58.100 -0.358 0.000 1.023 215 Y CB 0.990 38.875 38.460 -0.959 0.000 1.308 215 Y HN 1.874 nan 8.280 nan 0.000 0.457 216 G N 2.197 111.117 108.800 0.200 0.000 2.221 216 G HA2 -0.263 3.700 3.960 0.004 0.000 0.265 216 G HA3 -0.263 3.700 3.960 0.004 0.000 0.265 216 G C -0.735 174.237 174.900 0.120 0.000 1.041 216 G CA 0.125 45.349 45.100 0.205 0.000 0.807 216 G HN 0.809 nan 8.290 nan 0.000 0.502 217 N N -0.505 118.250 118.700 0.091 0.000 2.489 217 N HA 0.488 5.230 4.740 0.004 0.000 0.284 217 N C 1.530 177.084 175.510 0.072 0.000 1.158 217 N CA 0.146 53.242 53.050 0.077 0.000 0.965 217 N CB 1.185 39.731 38.487 0.099 0.000 1.195 217 N HN 0.189 nan 8.380 nan 0.000 0.506 218 G N -0.135 108.689 108.800 0.040 0.000 2.443 218 G HA2 -0.101 3.862 3.960 0.004 0.000 0.219 218 G HA3 -0.101 3.862 3.960 0.004 0.000 0.219 218 G C 0.754 175.672 174.900 0.031 0.000 1.131 218 G CA 0.721 45.834 45.100 0.022 0.000 0.775 218 G HN 0.453 nan 8.290 nan 0.000 0.547 219 S N -0.999 114.734 115.700 0.055 0.000 4.422 219 S HA 0.481 4.953 4.470 0.004 0.000 0.210 219 S C 0.441 175.169 174.600 0.213 0.000 1.082 219 S CA -0.454 57.821 58.200 0.125 0.000 1.813 219 S CB 0.523 63.773 63.200 0.082 0.000 0.877 219 S HN 0.190 nan 8.310 nan 0.000 0.755 220 S N 0.848 116.764 115.700 0.359 0.000 2.617 220 S HA 0.458 4.930 4.470 0.004 0.000 0.269 220 S C 1.381 176.120 174.600 0.231 0.000 1.292 220 S CA -0.246 58.086 58.200 0.220 0.000 1.010 220 S CB 1.013 64.274 63.200 0.102 0.000 0.944 220 S HN 0.734 nan 8.310 nan 0.000 0.536 221 G N 0.138 109.046 108.800 0.181 0.000 2.404 221 G HA2 0.090 4.052 3.960 0.004 0.000 0.214 221 G HA3 0.090 4.052 3.960 0.004 0.000 0.214 221 G C 0.048 175.141 174.900 0.321 0.000 1.189 221 G CA 0.787 46.042 45.100 0.258 0.000 0.789 221 G HN 0.492 nan 8.290 nan 0.000 0.533 222 L N -0.454 120.847 121.223 0.129 0.000 2.436 222 L HA 0.789 5.132 4.340 0.004 0.000 0.268 222 L C -1.362 175.451 176.870 -0.094 0.000 0.974 222 L CA -1.125 53.747 54.840 0.053 0.000 0.826 222 L CB 2.502 44.414 42.059 -0.244 0.000 1.291 222 L HN -0.019 nan 8.230 nan 0.000 0.406 223 V N 5.695 125.548 119.914 -0.102 0.000 2.686 223 V HA 0.721 4.843 4.120 0.004 0.000 0.306 223 V C -1.332 174.684 176.094 -0.130 0.000 1.065 223 V CA -0.383 61.800 62.300 -0.195 0.000 0.894 223 V CB 2.431 33.989 31.823 -0.441 0.000 1.004 223 V HN 0.613 nan 8.190 nan 0.000 0.424 224 V N 7.736 127.572 119.914 -0.129 0.000 2.357 224 V HA 0.626 4.749 4.120 0.004 0.000 0.284 224 V C -0.242 175.760 176.094 -0.154 0.000 1.018 224 V CA -0.336 61.896 62.300 -0.113 0.000 0.841 224 V CB 1.201 32.967 31.823 -0.096 0.000 0.991 224 V HN 0.994 nan 8.190 nan 0.000 0.437 225 Q N 3.756 123.458 119.800 -0.164 0.000 2.462 225 Q HA 0.569 4.911 4.340 0.004 0.000 0.285 225 Q C 0.625 176.495 176.000 -0.216 0.000 1.035 225 Q CA -0.977 54.694 55.803 -0.219 0.000 0.799 225 Q CB 2.248 30.855 28.738 -0.219 0.000 1.452 225 Q HN 0.350 nan 8.270 nan 0.000 0.404 226 R N 0.710 121.042 120.500 -0.281 0.000 2.083 226 R HA 0.004 4.346 4.340 0.004 0.000 0.237 226 R C 0.254 176.452 176.300 -0.171 0.000 1.137 226 R CA 2.184 58.137 56.100 -0.246 0.000 0.951 226 R CB -0.565 29.544 30.300 -0.319 0.000 0.851 226 R HN 0.994 nan 8.270 nan 0.000 0.434 227 G N -1.820 106.888 108.800 -0.153 0.000 2.570 227 G HA2 -0.166 3.796 3.960 0.004 0.000 0.686 227 G HA3 -0.166 3.796 3.960 0.004 0.000 0.686 227 G C 0.207 175.078 174.900 -0.048 0.000 1.257 227 G CA -0.297 44.757 45.100 -0.077 0.000 0.846 227 G HN 0.161 nan 8.290 nan 0.000 0.627 228 L N 0.039 121.261 121.223 -0.001 0.000 2.127 228 L HA 0.019 4.361 4.340 0.004 0.000 0.211 228 L C 1.697 178.583 176.870 0.026 0.000 1.089 228 L CA 1.384 56.237 54.840 0.022 0.000 0.757 228 L CB -0.318 41.767 42.059 0.044 0.000 0.899 228 L HN 0.606 nan 8.230 nan 0.000 0.434 229 E N -0.010 120.203 120.200 0.022 0.000 2.283 229 E HA -0.007 4.345 4.350 0.004 0.000 0.267 229 E C -0.168 176.444 176.600 0.020 0.000 1.045 229 E CA -0.443 55.974 56.400 0.028 0.000 0.884 229 E CB 0.849 30.571 29.700 0.036 0.000 1.106 229 E HN -0.049 nan 8.360 nan 0.000 0.408 230 D N 2.599 123.020 120.400 0.035 0.000 2.934 230 D HA 0.072 4.715 4.640 0.004 0.000 0.237 230 D C -0.420 175.895 176.300 0.026 0.000 1.158 230 D CA 0.142 54.169 54.000 0.044 0.000 0.971 230 D CB -0.552 40.281 40.800 0.054 0.000 1.123 230 D HN 0.271 nan 8.370 nan 0.000 0.467 231 L N 0.314 121.537 121.223 -0.000 0.000 2.569 231 L HA 0.484 4.827 4.340 0.004 0.000 0.247 231 L C 1.079 177.918 176.870 -0.052 0.000 1.135 231 L CA -1.083 53.742 54.840 -0.024 0.000 0.812 231 L CB 0.378 42.411 42.059 -0.044 0.000 1.431 231 L HN 0.022 nan 8.230 nan 0.000 0.499 232 A N 0.517 123.279 122.820 -0.098 0.000 2.445 232 A HA 0.367 4.690 4.320 0.004 0.000 0.242 232 A C -0.319 177.171 177.584 -0.155 0.000 1.075 232 A CA -0.303 51.661 52.037 -0.121 0.000 0.777 232 A CB -0.269 18.624 19.000 -0.178 0.000 1.013 232 A HN 0.510 nan 8.150 nan 0.000 0.493 233 L N 2.544 123.697 121.223 -0.116 0.000 2.380 233 L HA 0.269 4.611 4.340 0.004 0.000 0.273 233 L C -2.122 174.650 176.870 -0.163 0.000 1.138 233 L CA -1.749 53.010 54.840 -0.136 0.000 0.832 233 L CB 0.427 42.431 42.059 -0.091 0.000 1.124 233 L HN 0.434 nan 8.230 nan 0.000 0.454 234 P HA 0.079 nan 4.420 nan 0.000 0.268 234 P C -0.741 176.505 177.300 -0.091 0.000 1.205 234 P CA 0.021 63.024 63.100 -0.161 0.000 0.771 234 P CB 0.995 32.602 31.700 -0.155 0.000 0.858 235 S N 1.333 117.013 115.700 -0.032 0.000 2.615 235 S HA 0.410 4.883 4.470 0.004 0.000 0.269 235 S C -0.466 174.160 174.600 0.043 0.000 1.161 235 S CA -0.965 57.236 58.200 0.001 0.000 0.817 235 S CB 0.994 64.192 63.200 -0.003 0.000 1.131 235 S HN 0.631 nan 8.310 nan 0.000 0.467 236 N N 0.201 118.912 118.700 0.018 0.000 2.671 236 N HA -0.151 4.591 4.740 0.004 0.000 0.261 236 N C -1.219 174.297 175.510 0.011 0.000 1.053 236 N CA 0.731 53.787 53.050 0.010 0.000 0.732 236 N CB -1.060 37.435 38.487 0.013 0.000 0.887 236 N HN 0.673 nan 8.380 nan 0.000 0.546 237 I N 1.546 122.116 120.570 -0.001 0.000 2.569 237 I HA 0.414 4.586 4.170 0.004 0.000 0.296 237 I C -0.198 175.884 176.117 -0.059 0.000 1.028 237 I CA -0.975 60.322 61.300 -0.006 0.000 1.082 237 I CB 1.904 39.921 38.000 0.029 0.000 1.264 237 I HN 0.078 nan 8.210 nan 0.000 0.429 238 L N 7.256 128.412 121.223 -0.111 0.000 2.333 238 L HA 0.602 4.944 4.340 0.004 0.000 0.280 238 L C -1.051 175.717 176.870 -0.170 0.000 1.004 238 L CA -0.069 54.697 54.840 -0.123 0.000 0.820 238 L CB 1.326 43.315 42.059 -0.116 0.000 1.247 238 L HN 0.407 nan 8.230 nan 0.000 0.416 239 I N 4.771 125.261 120.570 -0.133 0.000 2.428 239 I HA 0.343 4.515 4.170 0.004 0.000 0.279 239 I C -0.812 175.258 176.117 -0.078 0.000 1.040 239 I CA -0.377 60.842 61.300 -0.136 0.000 1.171 239 I CB 1.110 39.016 38.000 -0.157 0.000 1.312 239 I HN 0.511 nan 8.210 nan 0.000 0.470 240 D N 5.652 126.006 120.400 -0.076 0.000 2.344 240 D HA 0.518 5.160 4.640 0.004 0.000 0.239 240 D C 0.419 176.707 176.300 -0.020 0.000 1.064 240 D CA 0.569 54.543 54.000 -0.043 0.000 0.829 240 D CB 2.040 42.806 40.800 -0.057 0.000 1.129 240 D HN 0.745 nan 8.370 nan 0.000 0.506 241 G N 2.186 110.993 108.800 0.012 0.000 2.796 241 G HA2 0.351 4.313 3.960 0.004 0.000 0.226 241 G HA3 0.351 4.313 3.960 0.004 0.000 0.226 241 G C 0.401 175.312 174.900 0.019 0.000 1.381 241 G CA -0.217 44.891 45.100 0.014 0.000 0.867 241 G HN 1.484 nan 8.290 nan 0.000 0.552 242 G N -1.973 106.803 108.800 -0.040 0.000 2.610 242 G HA2 0.544 4.506 3.960 0.004 0.000 0.304 242 G HA3 0.544 4.506 3.960 0.004 0.000 0.304 242 G C -0.025 174.746 174.900 -0.214 0.000 1.309 242 G CA 0.883 45.880 45.100 -0.172 0.000 0.906 242 G HN 3.008 nan 8.290 nan 0.000 0.521 243 A N -0.869 121.651 122.820 -0.500 0.000 2.488 243 A HA 0.787 5.110 4.320 0.004 0.000 0.295 243 A C -1.407 175.785 177.584 -0.653 0.000 1.045 243 A CA -0.463 51.403 52.037 -0.285 0.000 0.703 243 A CB 1.292 20.371 19.000 0.132 0.000 1.271 243 A HN 1.720 nan 8.150 nan 0.000 0.400 244 Y N 2.049 122.405 120.300 0.092 0.000 2.363 244 Y HA 0.590 5.142 4.550 0.004 0.000 0.325 244 Y C -0.391 175.496 175.900 -0.022 0.000 0.984 244 Y CA -0.721 57.367 58.100 -0.019 0.000 1.248 244 Y CB 0.951 39.398 38.460 -0.020 0.000 1.116 244 Y HN 0.734 nan 8.280 nan 0.000 0.470 245 Y N -1.485 118.791 120.300 -0.040 0.000 2.615 245 Y HA 0.575 5.127 4.550 0.003 0.000 0.341 245 Y C -0.157 175.719 175.900 -0.039 0.000 1.089 245 Y CA -2.291 55.675 58.100 -0.223 0.000 1.049 245 Y CB 1.157 39.129 38.460 -0.813 0.000 1.296 245 Y HN 0.419 nan 8.280 nan 0.000 0.470 246 D N 0.856 121.345 120.400 0.149 0.000 2.701 246 D HA -0.213 4.430 4.640 0.004 0.000 0.235 246 D C -0.927 175.444 176.300 0.118 0.000 1.155 246 D CA 0.973 55.072 54.000 0.166 0.000 0.649 246 D CB -0.851 40.106 40.800 0.262 0.000 1.050 246 D HN 0.667 nan 8.370 nan 0.000 0.425 247 N N -0.591 118.165 118.700 0.092 0.000 2.477 247 N HA 0.469 5.211 4.740 0.004 0.000 0.284 247 N C 1.275 176.841 175.510 0.094 0.000 1.182 247 N CA 0.089 53.197 53.050 0.096 0.000 0.949 247 N CB 1.309 39.857 38.487 0.102 0.000 1.204 247 N HN 0.063 nan 8.380 nan 0.000 0.526 248 A N 1.298 124.173 122.820 0.091 0.000 1.858 248 A HA -0.117 4.206 4.320 0.004 0.000 0.216 248 A C 1.692 179.324 177.584 0.080 0.000 1.190 248 A CA 1.282 53.366 52.037 0.079 0.000 0.617 248 A CB -0.040 19.001 19.000 0.069 0.000 0.827 248 A HN 0.502 nan 8.150 nan 0.000 0.443 249 R N -0.047 120.508 120.500 0.093 0.000 0.931 249 R HA 0.371 4.714 4.340 0.004 0.000 0.071 249 R C 0.098 176.447 176.300 0.082 0.000 0.967 249 R CA 0.025 56.179 56.100 0.090 0.000 2.105 249 R CB -1.204 29.164 30.300 0.113 0.000 0.777 249 R HN 0.438 nan 8.270 nan 0.000 0.745 250 E N -0.753 119.495 120.200 0.079 0.000 2.312 250 E HA 0.297 4.650 4.350 0.004 0.000 0.259 250 E C 1.198 177.837 176.600 0.064 0.000 1.122 250 E CA 0.152 56.587 56.400 0.059 0.000 0.922 250 E CB 0.603 30.326 29.700 0.038 0.000 1.109 250 E HN 0.564 nan 8.360 nan 0.000 0.442 251 G N -0.157 108.675 108.800 0.053 0.000 2.404 251 G HA2 0.011 3.973 3.960 0.004 0.000 0.213 251 G HA3 0.011 3.973 3.960 0.004 0.000 0.213 251 G C -0.138 174.757 174.900 -0.007 0.000 1.189 251 G CA 0.305 45.451 45.100 0.077 0.000 0.796 251 G HN 0.256 nan 8.290 nan 0.000 0.532 252 V N 0.642 120.515 119.914 -0.069 0.000 2.577 252 V HA 0.537 4.659 4.120 0.004 0.000 0.303 252 V C -1.285 174.755 176.094 -0.091 0.000 1.042 252 V CA -0.772 61.432 62.300 -0.159 0.000 0.872 252 V CB 1.969 33.643 31.823 -0.249 0.000 0.998 252 V HN 0.239 nan 8.190 nan 0.000 0.423 253 L N 6.381 127.546 121.223 -0.096 0.000 2.341 253 L HA 0.702 5.044 4.340 0.004 0.000 0.278 253 L C -1.007 175.811 176.870 -0.087 0.000 1.005 253 L CA -0.112 54.692 54.840 -0.061 0.000 0.818 253 L CB 1.524 43.555 42.059 -0.046 0.000 1.259 253 L HN 0.597 nan 8.230 nan 0.000 0.418 254 L N 5.513 126.701 121.223 -0.058 0.000 2.366 254 L HA 0.524 4.867 4.340 0.004 0.000 0.266 254 L C -0.483 176.330 176.870 -0.094 0.000 1.010 254 L CA -0.518 54.271 54.840 -0.085 0.000 0.879 254 L CB 1.183 43.202 42.059 -0.067 0.000 1.228 254 L HN 0.594 nan 8.230 nan 0.000 0.439 255 K N 4.807 125.092 120.400 -0.191 0.000 2.307 255 K HA 0.578 4.900 4.320 0.004 0.000 0.263 255 K C -0.107 176.188 176.600 -0.508 0.000 0.973 255 K CA -0.617 55.448 56.287 -0.370 0.000 0.846 255 K CB 1.070 33.297 32.500 -0.454 0.000 1.100 255 K HN 0.517 nan 8.250 nan 0.000 0.438 256 M N 2.200 121.425 119.600 -0.625 0.000 3.574 256 M HA -0.252 4.230 4.480 0.004 0.000 0.163 256 M C -0.472 175.578 176.300 -0.416 0.000 1.436 256 M CA 0.874 55.734 55.300 -0.733 0.000 0.948 256 M CB -1.644 30.291 32.600 -1.107 0.000 1.302 256 M HN 0.870 nan 8.290 nan 0.000 0.523 257 T N -0.488 113.919 114.554 -0.245 0.000 2.661 257 T HA 0.854 5.206 4.350 0.004 0.000 0.305 257 T C -1.335 173.318 174.700 -0.078 0.000 1.441 257 T CA 0.160 62.169 62.100 -0.152 0.000 0.999 257 T CB 1.850 70.629 68.868 -0.147 0.000 1.650 257 T HN 1.002 nan 8.240 nan 0.000 0.489 258 S N 0.401 116.068 115.700 -0.054 0.000 2.595 258 S HA 0.548 5.020 4.470 0.004 0.000 0.270 258 S C -1.264 173.323 174.600 -0.022 0.000 1.145 258 S CA 0.067 58.251 58.200 -0.026 0.000 0.825 258 S CB 1.113 64.309 63.200 -0.007 0.000 1.107 258 S HN 1.047 nan 8.310 nan 0.000 0.461 259 D N -0.140 120.251 120.400 -0.015 0.000 2.746 259 D HA -0.092 4.551 4.640 0.004 0.000 0.241 259 D C -0.776 175.513 176.300 -0.019 0.000 1.140 259 D CA 0.999 54.991 54.000 -0.013 0.000 0.707 259 D CB -1.113 39.683 40.800 -0.007 0.000 1.034 259 D HN 0.593 nan 8.370 nan 0.000 0.423 260 I N 0.289 120.844 120.570 -0.026 0.000 2.530 260 I HA 0.412 4.584 4.170 0.004 0.000 0.297 260 I C 0.665 176.760 176.117 -0.037 0.000 1.011 260 I CA -0.340 60.938 61.300 -0.036 0.000 1.107 260 I CB 2.019 39.991 38.000 -0.048 0.000 1.285 260 I HN -0.083 nan 8.210 nan 0.000 0.436 261 T N 6.313 120.840 114.554 -0.046 0.000 2.864 261 T HA 0.441 4.793 4.350 0.004 0.000 0.299 261 T C -0.668 173.999 174.700 -0.055 0.000 1.011 261 T CA -0.320 61.755 62.100 -0.043 0.000 0.975 261 T CB 1.237 70.082 68.868 -0.038 0.000 0.962 261 T HN 0.301 nan 8.240 nan 0.000 0.448 262 L N 5.562 126.756 121.223 -0.049 0.000 2.287 262 L HA 0.642 4.985 4.340 0.004 0.000 0.287 262 L C -0.492 176.365 176.870 -0.022 0.000 1.022 262 L CA 0.046 54.854 54.840 -0.052 0.000 0.814 262 L CB 0.873 42.892 42.059 -0.066 0.000 1.217 262 L HN 0.746 nan 8.230 nan 0.000 0.420 263 Q N 3.132 122.925 119.800 -0.011 0.000 2.435 263 Q HA 0.508 4.851 4.340 0.004 0.000 0.282 263 Q C -0.662 175.351 176.000 0.022 0.000 1.020 263 Q CA -0.959 54.848 55.803 0.006 0.000 0.820 263 Q CB 1.288 30.023 28.738 -0.005 0.000 1.436 263 Q HN 0.553 nan 8.270 nan 0.000 0.395 264 N N -1.338 117.380 118.700 0.031 0.000 2.725 264 N HA -0.205 4.537 4.740 0.004 0.000 0.249 264 N C -1.144 174.402 175.510 0.060 0.000 1.103 264 N CA 1.360 54.432 53.050 0.037 0.000 0.707 264 N CB -1.500 36.998 38.487 0.019 0.000 1.043 264 N HN 0.826 nan 8.380 nan 0.000 0.553 265 A N -0.221 122.654 122.820 0.092 0.000 2.337 265 A HA 0.512 4.834 4.320 0.004 0.000 0.331 265 A C -0.242 177.436 177.584 0.157 0.000 1.137 265 A CA -0.587 51.536 52.037 0.144 0.000 0.807 265 A CB 1.417 20.572 19.000 0.259 0.000 1.250 265 A HN 0.124 nan 8.150 nan 0.000 0.468 266 D N 1.903 122.402 120.400 0.164 0.000 2.373 266 D HA 0.479 5.122 4.640 0.004 0.000 0.227 266 D C -1.063 175.368 176.300 0.217 0.000 1.091 266 D CA 0.111 54.239 54.000 0.214 0.000 0.840 266 D CB 0.527 41.462 40.800 0.225 0.000 1.060 266 D HN 0.400 nan 8.370 nan 0.000 0.502 267 I N 5.945 126.611 120.570 0.160 0.000 2.411 267 I HA 0.268 4.440 4.170 0.004 0.000 0.284 267 I C 0.104 176.172 176.117 -0.083 0.000 1.012 267 I CA -0.684 60.670 61.300 0.090 0.000 1.119 267 I CB 1.350 39.418 38.000 0.113 0.000 1.261 267 I HN 0.374 nan 8.210 nan 0.000 0.448 268 H N 2.902 121.896 119.070 -0.128 0.000 2.966 268 H HA 0.407 4.965 4.556 0.003 0.000 0.330 268 H C 0.603 175.939 175.328 0.013 0.000 1.292 268 H CA -0.546 55.351 56.048 -0.252 0.000 1.127 268 H CB 1.556 30.956 29.762 -0.604 0.000 1.863 268 H HN 0.627 nan 8.280 nan 0.000 0.543 269 G N 0.986 109.895 108.800 0.181 0.000 2.269 269 G HA2 -0.313 3.649 3.960 0.004 0.000 0.277 269 G HA3 -0.313 3.649 3.960 0.004 0.000 0.277 269 G C -0.294 174.674 174.900 0.114 0.000 1.008 269 G CA 0.552 45.755 45.100 0.171 0.000 0.774 269 G HN 0.801 nan 8.290 nan 0.000 0.511 270 N N -0.079 118.671 118.700 0.083 0.000 2.513 270 N HA 0.392 5.135 4.740 0.004 0.000 0.274 270 N C 1.620 177.174 175.510 0.074 0.000 1.189 270 N CA 0.384 53.480 53.050 0.078 0.000 0.975 270 N CB 1.054 39.582 38.487 0.069 0.000 1.157 270 N HN 0.154 nan 8.380 nan 0.000 0.465 271 G N 0.913 109.757 108.800 0.073 0.000 2.480 271 G HA2 -0.173 3.789 3.960 0.004 0.000 0.216 271 G HA3 -0.173 3.789 3.960 0.004 0.000 0.216 271 G C 0.906 175.841 174.900 0.058 0.000 1.200 271 G CA 0.809 45.948 45.100 0.065 0.000 0.782 271 G HN 0.489 nan 8.290 nan 0.000 0.554 272 S N -0.473 115.262 115.700 0.058 0.000 2.301 272 S HA 0.462 4.934 4.470 0.004 0.000 0.245 272 S C 0.750 175.379 174.600 0.049 0.000 1.191 272 S CA -0.567 57.664 58.200 0.050 0.000 1.032 272 S CB 0.402 63.630 63.200 0.047 0.000 1.104 272 S HN 0.289 nan 8.310 nan 0.000 0.453 273 S N 0.844 116.569 115.700 0.043 0.000 2.579 273 S HA 0.316 4.788 4.470 0.004 0.000 0.275 273 S C 1.530 176.155 174.600 0.041 0.000 1.345 273 S CA -0.182 58.043 58.200 0.043 0.000 1.031 273 S CB 0.764 63.984 63.200 0.034 0.000 0.892 273 S HN 0.762 nan 8.310 nan 0.000 0.529 274 G N 1.066 109.891 108.800 0.042 0.000 2.414 274 G HA2 0.032 3.994 3.960 0.004 0.000 0.215 274 G HA3 0.032 3.994 3.960 0.004 0.000 0.215 274 G C 0.078 174.993 174.900 0.026 0.000 1.188 274 G CA 0.569 45.692 45.100 0.038 0.000 0.783 274 G HN 0.551 nan 8.290 nan 0.000 0.537 275 V N 0.042 119.969 119.914 0.020 0.000 2.531 275 V HA 0.556 4.679 4.120 0.004 0.000 0.301 275 V C -0.438 175.659 176.094 0.005 0.000 1.034 275 V CA -0.922 61.379 62.300 0.001 0.000 0.865 275 V CB 1.944 33.767 31.823 -0.001 0.000 0.995 275 V HN 0.317 nan 8.190 nan 0.000 0.424 276 R N 3.516 124.015 120.500 -0.002 0.000 2.409 276 R HA 0.690 5.032 4.340 0.004 0.000 0.313 276 R C -1.728 174.582 176.300 0.016 0.000 0.953 276 R CA -0.413 55.689 56.100 0.003 0.000 0.849 276 R CB 1.922 32.222 30.300 0.001 0.000 1.171 276 R HN 0.553 nan 8.270 nan 0.000 0.458 277 V N 6.069 125.998 119.914 0.025 0.000 2.348 277 V HA 0.208 4.330 4.120 0.004 0.000 0.270 277 V C -0.585 175.580 176.094 0.119 0.000 1.037 277 V CA -0.366 61.964 62.300 0.049 0.000 0.872 277 V CB 0.950 32.796 31.823 0.038 0.000 1.002 277 V HN 0.688 nan 8.190 nan 0.000 0.464 278 Y N 3.751 124.028 120.300 -0.038 0.000 2.712 278 Y HA 0.505 5.057 4.550 0.004 0.000 0.328 278 Y C 1.054 176.925 175.900 -0.049 0.000 0.995 278 Y CA -0.453 57.638 58.100 -0.016 0.000 1.283 278 Y CB 0.901 39.344 38.460 -0.029 0.000 1.092 278 Y HN 0.888 nan 8.280 nan 0.000 0.519 279 G N 3.736 112.689 108.800 0.256 0.000 2.370 279 G HA2 -0.078 3.884 3.960 0.004 0.000 0.295 279 G HA3 -0.078 3.884 3.960 0.004 0.000 0.295 279 G C -0.501 174.406 174.900 0.011 0.000 1.045 279 G CA 0.276 45.454 45.100 0.129 0.000 1.199 279 G HN 0.953 nan 8.290 nan 0.000 0.513 280 A N 0.370 123.214 122.820 0.040 0.000 2.413 280 A HA 0.923 5.245 4.320 0.004 0.000 0.307 280 A C -0.156 177.452 177.584 0.041 0.000 1.087 280 A CA -0.605 51.434 52.037 0.005 0.000 0.750 280 A CB 1.449 20.436 19.000 -0.021 0.000 1.296 280 A HN 0.562 nan 8.150 nan 0.000 0.423 281 Q N 0.643 120.461 119.800 0.030 0.000 2.377 281 Q HA 0.430 4.772 4.340 0.004 0.000 0.271 281 Q C -1.337 174.671 176.000 0.014 0.000 1.077 281 Q CA -0.893 54.930 55.803 0.033 0.000 0.820 281 Q CB 1.813 30.572 28.738 0.036 0.000 1.347 281 Q HN 0.739 nan 8.270 nan 0.000 0.444 282 D N 0.407 120.816 120.400 0.015 0.000 2.697 282 D HA -0.140 4.502 4.640 0.004 0.000 0.238 282 D C -0.889 175.413 176.300 0.003 0.000 1.152 282 D CA 0.575 54.578 54.000 0.006 0.000 0.666 282 D CB -1.295 39.502 40.800 -0.005 0.000 1.037 282 D HN 0.126 nan 8.370 nan 0.000 0.423 283 V N 0.630 120.548 119.914 0.008 0.000 2.539 283 V HA 0.243 4.365 4.120 0.004 0.000 0.292 283 V C 0.633 176.729 176.094 0.003 0.000 1.045 283 V CA -0.372 61.927 62.300 -0.001 0.000 0.945 283 V CB 2.058 33.879 31.823 -0.003 0.000 0.993 283 V HN 0.060 nan 8.190 nan 0.000 0.464 284 Q N 4.243 124.040 119.800 -0.005 0.000 2.339 284 Q HA 0.508 4.850 4.340 0.004 0.000 0.268 284 Q C -1.190 174.807 176.000 -0.005 0.000 1.027 284 Q CA -0.534 55.268 55.803 -0.001 0.000 0.759 284 Q CB 2.089 30.824 28.738 -0.004 0.000 1.244 284 Q HN 0.534 nan 8.270 nan 0.000 0.464 285 I N 5.252 125.824 120.570 0.003 0.000 2.310 285 I HA 0.297 4.470 4.170 0.004 0.000 0.287 285 I C -0.517 175.606 176.117 0.010 0.000 1.073 285 I CA -0.153 61.150 61.300 0.004 0.000 1.216 285 I CB -0.224 37.783 38.000 0.011 0.000 1.415 285 I HN 0.480 nan 8.210 nan 0.000 0.480 286 L N 4.975 126.203 121.223 0.008 0.000 2.346 286 L HA 0.506 4.848 4.340 0.004 0.000 0.276 286 L C 0.130 177.010 176.870 0.017 0.000 1.006 286 L CA -0.892 53.955 54.840 0.011 0.000 0.817 286 L CB 1.484 43.546 42.059 0.005 0.000 1.272 286 L HN 0.403 nan 8.230 nan 0.000 0.421 287 D N 1.368 121.781 120.400 0.021 0.000 2.692 287 D HA -0.186 4.456 4.640 0.004 0.000 0.233 287 D C -0.270 176.052 176.300 0.037 0.000 1.172 287 D CA 0.917 54.932 54.000 0.025 0.000 0.636 287 D CB -0.882 39.929 40.800 0.017 0.000 1.028 287 D HN 0.609 nan 8.370 nan 0.000 0.419 288 N N 0.509 119.237 118.700 0.047 0.000 2.477 288 N HA 0.312 5.054 4.740 0.004 0.000 0.284 288 N C 0.087 175.650 175.510 0.089 0.000 1.182 288 N CA -0.436 52.655 53.050 0.068 0.000 0.949 288 N CB 1.065 39.592 38.487 0.067 0.000 1.204 288 N HN -0.017 nan 8.380 nan 0.000 0.526 289 Q N 1.413 121.289 119.800 0.127 0.000 2.466 289 Q HA 0.477 4.819 4.340 0.004 0.000 0.242 289 Q C -1.023 175.121 176.000 0.240 0.000 1.046 289 Q CA -0.122 55.796 55.803 0.192 0.000 0.841 289 Q CB 0.064 28.928 28.738 0.209 0.000 1.193 289 Q HN 0.455 nan 8.270 nan 0.000 0.508 290 I N 4.463 125.150 120.570 0.195 0.000 2.354 290 I HA 0.431 4.603 4.170 0.004 0.000 0.286 290 I C -0.669 175.549 176.117 0.168 0.000 1.007 290 I CA -0.935 60.438 61.300 0.122 0.000 1.167 290 I CB 0.679 38.731 38.000 0.086 0.000 1.320 290 I HN 0.648 nan 8.210 nan 0.000 0.458 291 H N 2.607 121.743 119.070 0.110 0.000 3.046 291 H HA 0.370 4.928 4.556 0.004 0.000 0.361 291 H C -0.652 174.743 175.328 0.111 0.000 1.235 291 H CA -1.032 55.067 56.048 0.085 0.000 1.146 291 H CB 1.225 31.012 29.762 0.041 0.000 1.859 291 H HN 0.495 nan 8.280 nan 0.000 0.548 292 D N 0.996 121.496 120.400 0.167 0.000 2.697 292 D HA -0.199 4.443 4.640 0.004 0.000 0.238 292 D C -0.615 175.739 176.300 0.090 0.000 1.152 292 D CA 0.713 54.791 54.000 0.130 0.000 0.666 292 D CB -0.450 40.460 40.800 0.184 0.000 1.037 292 D HN 0.638 nan 8.370 nan 0.000 0.423 293 N N -0.235 118.506 118.700 0.069 0.000 2.823 293 N HA 0.560 5.302 4.740 0.004 0.000 0.324 293 N C 0.537 176.084 175.510 0.061 0.000 1.336 293 N CA 0.324 53.412 53.050 0.062 0.000 0.861 293 N CB 0.488 39.006 38.487 0.051 0.000 1.157 293 N HN 0.212 nan 8.380 nan 0.000 0.585 294 A N 0.192 123.046 122.820 0.057 0.000 2.800 294 A HA -0.164 4.158 4.320 0.004 0.000 0.292 294 A C 0.994 178.607 177.584 0.049 0.000 1.474 294 A CA 0.480 52.547 52.037 0.051 0.000 0.744 294 A CB -1.739 17.289 19.000 0.046 0.000 1.044 294 A HN 0.531 nan 8.150 nan 0.000 0.489 295 Q N -1.413 118.420 119.800 0.056 0.000 2.378 295 Q HA 0.221 4.563 4.340 0.004 0.000 0.205 295 Q C 1.805 177.834 176.000 0.047 0.000 0.954 295 Q CA 1.455 57.290 55.803 0.055 0.000 0.901 295 Q CB 0.011 28.788 28.738 0.066 0.000 0.981 295 Q HN 1.465 nan 8.270 nan 0.000 0.483 296 A N -1.045 121.803 122.820 0.046 0.000 2.551 296 A HA 0.656 4.978 4.320 0.004 0.000 0.252 296 A C 0.337 177.942 177.584 0.036 0.000 1.199 296 A CA 0.432 52.494 52.037 0.041 0.000 0.972 296 A CB 0.658 19.685 19.000 0.045 0.000 1.153 296 A HN 0.128 nan 8.150 nan 0.000 0.559 297 A N -1.151 121.690 122.820 0.035 0.000 2.601 297 A HA 0.687 5.009 4.320 0.004 0.000 0.291 297 A C -0.435 177.167 177.584 0.029 0.000 1.075 297 A CA 0.053 52.109 52.037 0.031 0.000 0.671 297 A CB 0.110 19.130 19.000 0.034 0.000 1.277 297 A HN 1.370 nan 8.150 nan 0.000 0.417 298 A N 0.958 123.792 122.820 0.023 0.000 2.807 298 A HA 0.555 4.877 4.320 0.004 0.000 0.307 298 A C 0.212 177.815 177.584 0.032 0.000 1.532 298 A CA 0.300 52.347 52.037 0.017 0.000 1.215 298 A CB -1.349 17.655 19.000 0.005 0.000 1.127 298 A HN 2.157 nan 8.150 nan 0.000 0.543 299 V N -0.519 119.420 119.914 0.043 0.000 3.141 299 V HA 0.810 4.933 4.120 0.004 0.000 0.312 299 V C -2.888 173.259 176.094 0.088 0.000 1.157 299 V CA -2.576 59.764 62.300 0.067 0.000 1.041 299 V CB 2.116 33.971 31.823 0.052 0.000 1.071 299 V HN 0.483 nan 8.190 nan 0.000 0.441 300 P HA 0.350 nan 4.420 nan 0.000 0.278 300 P C 0.105 177.466 177.300 0.102 0.000 1.266 300 P CA -0.038 63.159 63.100 0.161 0.000 0.807 300 P CB 1.359 33.191 31.700 0.221 0.000 1.094 301 E N -0.285 119.975 120.200 0.101 0.000 2.072 301 E HA 0.004 4.356 4.350 0.004 0.000 0.191 301 E C 0.231 176.869 176.600 0.064 0.000 0.985 301 E CA 1.292 57.738 56.400 0.077 0.000 0.801 301 E CB -0.219 29.530 29.700 0.082 0.000 0.750 301 E HN 0.220 nan 8.360 nan 0.000 0.452 302 V N 2.268 122.221 119.914 0.066 0.000 2.407 302 V HA 0.238 4.360 4.120 0.004 0.000 0.291 302 V C -0.577 175.541 176.094 0.040 0.000 1.018 302 V CA -0.777 61.551 62.300 0.046 0.000 0.842 302 V CB 1.647 33.496 31.823 0.043 0.000 0.996 302 V HN 0.041 nan 8.190 nan 0.000 0.426 303 L N 7.154 128.392 121.223 0.025 0.000 2.313 303 L HA 0.710 5.052 4.340 0.004 0.000 0.283 303 L C -0.977 175.894 176.870 0.000 0.000 1.013 303 L CA 0.004 54.850 54.840 0.009 0.000 0.816 303 L CB 1.386 43.442 42.059 -0.006 0.000 1.236 303 L HN 0.550 nan 8.230 nan 0.000 0.419 304 L N 6.105 127.331 121.223 0.005 0.000 2.333 304 L HA 0.716 5.058 4.340 0.004 0.000 0.280 304 L C -0.632 176.253 176.870 0.025 0.000 1.004 304 L CA -0.425 54.429 54.840 0.024 0.000 0.820 304 L CB 1.708 43.790 42.059 0.038 0.000 1.247 304 L HN 0.808 nan 8.230 nan 0.000 0.416 305 Q N 1.453 121.279 119.800 0.044 0.000 2.687 305 Q HA 0.572 4.914 4.340 0.004 0.000 0.295 305 Q C -1.561 174.535 176.000 0.161 0.000 0.920 305 Q CA -0.949 54.889 55.803 0.058 0.000 0.766 305 Q CB 1.777 30.489 28.738 -0.043 0.000 1.467 305 Q HN 0.391 nan 8.270 nan 0.000 0.415 306 S N 0.282 116.086 115.700 0.173 0.000 2.654 306 S HA 0.643 5.115 4.470 0.004 0.000 0.283 306 S C -1.449 173.320 174.600 0.282 0.000 1.180 306 S CA -0.565 57.740 58.200 0.174 0.000 1.021 306 S CB 0.513 63.754 63.200 0.069 0.000 1.018 306 S HN 0.435 nan 8.310 nan 0.000 0.532 307 F N 2.470 122.389 119.950 -0.053 0.000 2.427 307 F HA 0.304 4.833 4.527 0.004 0.000 0.348 307 F C -0.265 175.375 175.800 -0.267 0.000 1.125 307 F CA -0.931 56.998 58.000 -0.118 0.000 0.989 307 F CB 0.805 39.561 39.000 -0.408 0.000 1.165 307 F HN 0.414 nan 8.300 nan 0.000 0.442 308 D N 4.205 124.227 120.400 -0.630 0.000 2.295 308 D HA 0.097 4.739 4.640 0.004 0.000 0.248 308 D C -0.566 175.458 176.300 -0.461 0.000 1.154 308 D CA 0.352 54.126 54.000 -0.377 0.000 0.857 308 D CB 1.307 42.103 40.800 -0.008 0.000 1.117 308 D HN 0.754 nan 8.370 nan 0.000 0.468 309 D N 1.534 121.874 120.400 -0.100 0.000 2.582 309 D HA -0.015 4.627 4.640 0.004 0.000 0.246 309 D C 1.441 177.781 176.300 0.067 0.000 1.334 309 D CA 0.091 54.108 54.000 0.030 0.000 0.805 309 D CB 0.481 41.515 40.800 0.390 0.000 1.087 309 D HN 0.366 nan 8.370 nan 0.000 0.499 310 T N -2.613 111.978 114.554 0.062 0.000 2.929 310 T HA -0.061 4.291 4.350 0.004 0.000 0.271 310 T C 1.489 176.211 174.700 0.037 0.000 1.085 310 T CA 0.964 63.100 62.100 0.060 0.000 1.125 310 T CB 0.006 68.922 68.868 0.080 0.000 0.874 310 T HN 0.112 nan 8.240 nan 0.000 0.494 311 A N 0.242 123.077 122.820 0.026 0.000 2.574 311 A HA 0.760 5.082 4.320 0.004 0.000 0.283 311 A C 1.003 178.605 177.584 0.029 0.000 1.270 311 A CA -0.135 51.914 52.037 0.020 0.000 0.945 311 A CB -0.104 18.901 19.000 0.009 0.000 1.127 311 A HN 0.640 nan 8.150 nan 0.000 0.522 312 G N -2.189 106.640 108.800 0.049 0.000 3.217 312 G HA2 0.498 4.461 3.960 0.004 0.000 0.213 312 G HA3 0.498 4.461 3.960 0.004 0.000 0.213 312 G C 1.120 176.067 174.900 0.079 0.000 1.294 312 G CA 0.264 45.407 45.100 0.073 0.000 0.987 312 G HN 0.474 nan 8.290 nan 0.000 0.584 313 A N -0.221 122.655 122.820 0.093 0.000 1.892 313 A HA -0.098 4.224 4.320 0.004 0.000 0.218 313 A C 2.631 180.263 177.584 0.080 0.000 1.188 313 A CA 3.518 55.603 52.037 0.079 0.000 0.631 313 A CB -1.029 18.018 19.000 0.079 0.000 0.822 313 A HN 1.341 nan 8.150 nan 0.000 0.447 314 S N -2.184 113.585 115.700 0.116 0.000 2.446 314 S HA 0.331 4.803 4.470 0.004 0.000 0.225 314 S C 1.653 176.279 174.600 0.044 0.000 1.016 314 S CA 1.240 59.495 58.200 0.092 0.000 0.943 314 S CB -0.483 62.809 63.200 0.154 0.000 0.786 314 S HN 2.037 nan 8.310 nan 0.000 0.508 315 G N 0.856 109.688 108.800 0.053 0.000 2.166 315 G HA2 -0.244 3.718 3.960 0.004 0.000 0.260 315 G HA3 -0.244 3.718 3.960 0.004 0.000 0.260 315 G C 0.165 175.066 174.900 0.002 0.000 0.986 315 G CA 0.679 45.796 45.100 0.028 0.000 0.683 315 G HN 0.700 nan 8.290 nan 0.000 0.527 316 T N -0.553 113.976 114.554 -0.043 0.000 2.929 316 T HA 0.492 4.845 4.350 0.004 0.000 0.284 316 T C -0.604 174.007 174.700 -0.148 0.000 1.014 316 T CA -0.335 61.663 62.100 -0.170 0.000 1.051 316 T CB 1.948 70.547 68.868 -0.447 0.000 1.028 316 T HN 0.328 nan 8.240 nan 0.000 0.485 317 Y N 2.530 122.701 120.300 -0.214 0.000 2.717 317 Y HA 0.378 4.931 4.550 0.004 0.000 0.329 317 Y C -0.952 174.906 175.900 -0.069 0.000 1.017 317 Y CA -1.413 56.636 58.100 -0.084 0.000 1.275 317 Y CB -0.275 38.162 38.460 -0.039 0.000 1.109 317 Y HN 0.573 nan 8.280 nan 0.000 0.511 318 Y N 3.575 123.752 120.300 -0.205 0.000 2.713 318 Y HA 0.095 4.647 4.550 0.004 0.000 0.341 318 Y C 0.875 176.685 175.900 -0.150 0.000 1.167 318 Y CA 0.199 58.239 58.100 -0.101 0.000 1.503 318 Y CB 0.113 38.560 38.460 -0.021 0.000 1.199 318 Y HN 0.433 nan 8.280 nan 0.000 0.525 319 T N 2.775 117.398 114.554 0.115 0.000 2.767 319 T HA 0.181 4.533 4.350 0.004 0.000 0.288 319 T C 0.268 175.057 174.700 0.150 0.000 0.963 319 T CA -0.826 61.368 62.100 0.157 0.000 1.019 319 T CB 0.650 69.647 68.868 0.214 0.000 0.923 319 T HN 0.472 nan 8.240 nan 0.000 0.468 320 T N 5.114 119.756 114.554 0.146 0.000 2.779 320 T HA 0.452 4.804 4.350 0.004 0.000 0.296 320 T C -0.114 174.667 174.700 0.134 0.000 0.938 320 T CA -0.157 62.020 62.100 0.127 0.000 1.119 320 T CB -0.256 68.684 68.868 0.121 0.000 0.891 320 T HN 0.332 nan 8.240 nan 0.000 0.526 321 L N 3.610 124.903 121.223 0.115 0.000 2.393 321 L HA 0.512 4.855 4.340 0.004 0.000 0.260 321 L C 0.003 176.931 176.870 0.097 0.000 1.002 321 L CA -1.331 53.587 54.840 0.131 0.000 0.818 321 L CB 1.642 43.763 42.059 0.103 0.000 1.369 321 L HN 0.505 nan 8.230 nan 0.000 0.412 322 N N 0.523 119.304 118.700 0.135 0.000 2.708 322 N HA -0.131 4.612 4.740 0.004 0.000 0.255 322 N C -0.697 174.857 175.510 0.074 0.000 1.046 322 N CA 0.781 53.888 53.050 0.096 0.000 0.715 322 N CB -1.106 37.390 38.487 0.016 0.000 0.895 322 N HN 0.674 nan 8.380 nan 0.000 0.545 323 T N 0.940 115.547 114.554 0.087 0.000 2.733 323 T HA 0.267 4.619 4.350 0.004 0.000 0.294 323 T C 0.847 175.580 174.700 0.055 0.000 0.956 323 T CA -0.481 61.655 62.100 0.060 0.000 0.987 323 T CB 1.624 70.526 68.868 0.058 0.000 0.920 323 T HN 0.179 nan 8.240 nan 0.000 0.470 324 R N 3.811 124.335 120.500 0.039 0.000 2.215 324 R HA 0.491 4.834 4.340 0.004 0.000 0.336 324 R C -0.894 175.421 176.300 0.026 0.000 0.996 324 R CA -0.505 55.615 56.100 0.034 0.000 0.847 324 R CB 0.175 30.492 30.300 0.028 0.000 1.127 324 R HN 0.600 nan 8.270 nan 0.000 0.465 325 I N 3.948 124.534 120.570 0.026 0.000 2.428 325 I HA 0.266 4.439 4.170 0.004 0.000 0.279 325 I C -0.374 175.756 176.117 0.022 0.000 1.040 325 I CA -0.237 61.077 61.300 0.023 0.000 1.171 325 I CB 1.414 39.429 38.000 0.025 0.000 1.312 325 I HN 0.570 nan 8.210 nan 0.000 0.470 326 E N 4.588 124.800 120.200 0.020 0.000 2.266 326 E HA 0.529 4.881 4.350 0.004 0.000 0.268 326 E C 0.514 177.125 176.600 0.018 0.000 0.879 326 E CA -0.650 55.761 56.400 0.018 0.000 0.762 326 E CB 1.912 31.622 29.700 0.016 0.000 1.199 326 E HN 0.715 nan 8.360 nan 0.000 0.422 327 G N 3.552 112.362 108.800 0.018 0.000 2.305 327 G HA2 -0.254 3.708 3.960 0.004 0.000 0.287 327 G HA3 -0.254 3.708 3.960 0.004 0.000 0.287 327 G C -0.475 174.439 174.900 0.023 0.000 1.036 327 G CA 0.347 45.458 45.100 0.018 0.000 0.887 327 G HN 0.556 nan 8.290 nan 0.000 0.505 328 N N -0.282 118.435 118.700 0.029 0.000 2.466 328 N HA 0.492 5.235 4.740 0.004 0.000 0.294 328 N C -0.450 175.085 175.510 0.042 0.000 1.129 328 N CA -0.207 52.866 53.050 0.039 0.000 0.931 328 N CB 1.368 39.881 38.487 0.044 0.000 1.193 328 N HN 0.042 nan 8.380 nan 0.000 0.500 329 T N 1.822 116.408 114.554 0.053 0.000 2.853 329 T HA 0.433 4.786 4.350 0.004 0.000 0.317 329 T C 0.415 175.162 174.700 0.078 0.000 1.059 329 T CA -0.343 61.787 62.100 0.051 0.000 0.954 329 T CB -0.144 68.746 68.868 0.036 0.000 0.994 329 T HN 0.259 nan 8.240 nan 0.000 0.479 330 I N 2.622 123.234 120.570 0.071 0.000 2.336 330 I HA 0.518 4.690 4.170 0.004 0.000 0.292 330 I C 0.353 176.520 176.117 0.085 0.000 0.991 330 I CA -0.508 60.845 61.300 0.088 0.000 1.227 330 I CB 1.580 39.626 38.000 0.075 0.000 1.366 330 I HN 0.454 nan 8.210 nan 0.000 0.466 331 S N 4.155 119.924 115.700 0.115 0.000 2.571 331 S HA 0.740 5.212 4.470 0.004 0.000 0.284 331 S C -0.329 174.337 174.600 0.109 0.000 1.128 331 S CA -0.519 57.739 58.200 0.097 0.000 0.970 331 S CB 1.481 64.734 63.200 0.089 0.000 1.039 331 S HN 0.777 nan 8.310 nan 0.000 0.485 332 G N 2.037 110.883 108.800 0.076 0.000 2.535 332 G HA2 0.631 4.593 3.960 0.004 0.000 0.303 332 G HA3 0.631 4.593 3.960 0.004 0.000 0.303 332 G C 0.002 174.939 174.900 0.062 0.000 1.237 332 G CA -0.229 44.912 45.100 0.068 0.000 0.986 332 G HN 1.158 nan 8.290 nan 0.000 0.494 333 S N -1.708 114.024 115.700 0.054 0.000 2.766 333 S HA 0.615 5.088 4.470 0.004 0.000 0.307 333 S C 1.685 176.301 174.600 0.028 0.000 1.121 333 S CA 0.354 58.582 58.200 0.047 0.000 0.980 333 S CB 1.344 64.576 63.200 0.055 0.000 1.159 333 S HN 1.368 nan 8.310 nan 0.000 0.546 334 A N 1.348 124.181 122.820 0.022 0.000 1.958 334 A HA -0.161 4.161 4.320 0.004 0.000 0.221 334 A C 1.791 179.378 177.584 0.004 0.000 1.178 334 A CA 1.865 53.909 52.037 0.011 0.000 0.642 334 A CB -1.298 17.709 19.000 0.012 0.000 0.816 334 A HN 0.881 nan 8.150 nan 0.000 0.453 335 N N 0.073 118.780 118.700 0.012 0.000 2.336 335 N HA 0.022 4.764 4.740 0.004 0.000 0.189 335 N C -0.244 175.266 175.510 0.001 0.000 1.113 335 N CA 0.116 53.169 53.050 0.006 0.000 0.858 335 N CB 0.144 38.641 38.487 0.017 0.000 0.970 335 N HN 0.218 nan 8.380 nan 0.000 0.471 336 S N 1.369 117.074 115.700 0.008 0.000 2.457 336 S HA 0.002 4.474 4.470 0.004 0.000 0.294 336 S C 1.694 176.274 174.600 -0.035 0.000 1.201 336 S CA -0.184 58.024 58.200 0.012 0.000 1.112 336 S CB 0.849 64.069 63.200 0.033 0.000 1.018 336 S HN 0.396 nan 8.310 nan 0.000 0.511 337 T N 2.153 116.673 114.554 -0.057 0.000 2.668 337 T HA -0.037 4.315 4.350 0.004 0.000 0.262 337 T C 0.266 174.734 174.700 -0.386 0.000 1.045 337 T CA 0.959 62.910 62.100 -0.248 0.000 1.152 337 T CB -0.386 68.349 68.868 -0.221 0.000 0.864 337 T HN 0.539 nan 8.240 nan 0.000 0.419 338 Y N -0.915 119.403 120.300 0.031 0.000 2.634 338 Y HA 0.687 5.239 4.550 0.004 0.000 0.340 338 Y C 1.551 177.469 175.900 0.031 0.000 1.058 338 Y CA -1.023 57.094 58.100 0.030 0.000 1.081 338 Y CB 1.051 39.531 38.460 0.033 0.000 1.295 338 Y HN 0.021 nan 8.280 nan 0.000 0.487 339 G N 0.346 109.276 108.800 0.217 0.000 2.395 339 G HA2 0.148 4.111 3.960 0.004 0.000 0.214 339 G HA3 0.148 4.111 3.960 0.004 0.000 0.214 339 G C 0.072 175.040 174.900 0.113 0.000 1.177 339 G CA 0.507 45.685 45.100 0.130 0.000 0.794 339 G HN 0.407 nan 8.290 nan 0.000 0.532 340 I N -0.244 120.387 120.570 0.102 0.000 2.607 340 I HA 0.373 4.546 4.170 0.004 0.000 0.290 340 I C -1.152 174.947 176.117 -0.029 0.000 1.129 340 I CA -0.621 60.705 61.300 0.043 0.000 1.042 340 I CB 2.533 40.548 38.000 0.024 0.000 1.242 340 I HN 0.078 nan 8.210 nan 0.000 0.421 341 Q N 5.816 125.579 119.800 -0.061 0.000 2.289 341 Q HA 0.450 4.792 4.340 0.004 0.000 0.270 341 Q C -1.679 174.279 176.000 -0.071 0.000 1.038 341 Q CA -0.637 55.052 55.803 -0.189 0.000 0.812 341 Q CB 2.899 31.416 28.738 -0.368 0.000 1.300 341 Q HN 0.665 nan 8.270 nan 0.000 0.427 342 E N 2.205 122.396 120.200 -0.016 0.000 2.214 342 E HA 0.437 4.790 4.350 0.004 0.000 0.274 342 E C -0.671 175.980 176.600 0.084 0.000 0.977 342 E CA -0.965 55.476 56.400 0.068 0.000 0.827 342 E CB 1.335 31.118 29.700 0.138 0.000 1.130 342 E HN 0.289 nan 8.360 nan 0.000 0.394 343 R N 1.735 122.241 120.500 0.010 0.000 2.404 343 R HA 0.160 4.502 4.340 0.004 0.000 0.291 343 R C -0.031 176.167 176.300 -0.170 0.000 1.025 343 R CA -0.676 55.367 56.100 -0.095 0.000 0.991 343 R CB 0.460 30.722 30.300 -0.063 0.000 1.053 343 R HN 0.414 nan 8.270 nan 0.000 0.479 344 N N 2.402 120.815 118.700 -0.478 0.000 3.103 344 N HA -0.059 4.684 4.740 0.004 0.000 0.305 344 N C -0.662 174.752 175.510 -0.161 0.000 1.232 344 N CA -0.031 52.738 53.050 -0.468 0.000 1.190 344 N CB -0.062 37.903 38.487 -0.870 0.000 1.461 344 N HN 0.381 nan 8.380 nan 0.000 0.538 345 D N -0.479 119.906 120.400 -0.026 0.000 2.571 345 D HA 0.243 4.886 4.640 0.004 0.000 0.239 345 D C 1.078 177.485 176.300 0.179 0.000 1.267 345 D CA -0.123 53.926 54.000 0.082 0.000 0.823 345 D CB -0.247 40.626 40.800 0.122 0.000 1.056 345 D HN 0.270 nan 8.370 nan 0.000 0.494 346 G N -0.191 108.687 108.800 0.130 0.000 2.195 346 G HA2 -0.254 3.708 3.960 0.004 0.000 0.224 346 G HA3 -0.254 3.708 3.960 0.004 0.000 0.224 346 G C 0.445 175.456 174.900 0.186 0.000 0.990 346 G CA 0.008 45.209 45.100 0.168 0.000 0.639 346 G HN 0.393 nan 8.290 nan 0.000 0.514 347 T N 1.781 116.434 114.554 0.165 0.000 2.871 347 T HA 0.455 4.807 4.350 0.004 0.000 0.296 347 T C -0.178 174.616 174.700 0.157 0.000 0.998 347 T CA 1.037 63.231 62.100 0.157 0.000 1.162 347 T CB 1.297 70.241 68.868 0.126 0.000 0.947 347 T HN 0.366 nan 8.240 nan 0.000 0.536 348 D N 0.435 120.946 120.400 0.184 0.000 2.579 348 D HA 0.284 4.926 4.640 0.004 0.000 0.257 348 D C -0.758 175.701 176.300 0.265 0.000 1.176 348 D CA -0.769 53.351 54.000 0.200 0.000 0.914 348 D CB 0.846 41.820 40.800 0.289 0.000 1.431 348 D HN 0.589 nan 8.370 nan 0.000 0.454 349 Y N -0.665 119.708 120.300 0.121 0.000 3.234 349 Y HA -0.232 4.320 4.550 0.004 0.000 0.207 349 Y C 0.015 175.950 175.900 0.058 0.000 1.316 349 Y CA 0.485 58.637 58.100 0.085 0.000 1.309 349 Y CB -1.433 37.055 38.460 0.046 0.000 1.408 349 Y HN 0.003 nan 8.280 nan 0.000 0.544 350 S N 0.044 115.816 115.700 0.119 0.000 2.525 350 S HA 0.586 5.058 4.470 0.004 0.000 0.278 350 S C 0.324 174.962 174.600 0.064 0.000 1.234 350 S CA -0.754 57.498 58.200 0.086 0.000 1.058 350 S CB 1.549 64.782 63.200 0.055 0.000 0.983 350 S HN 0.259 nan 8.310 nan 0.000 0.495 351 S N 3.222 118.959 115.700 0.062 0.000 2.601 351 S HA 0.374 4.846 4.470 0.004 0.000 0.312 351 S C -0.483 174.135 174.600 0.031 0.000 1.107 351 S CA -0.651 57.577 58.200 0.048 0.000 1.129 351 S CB 0.085 63.320 63.200 0.057 0.000 0.982 351 S HN 0.513 nan 8.310 nan 0.000 0.469 352 L N 4.990 126.225 121.223 0.020 0.000 2.255 352 L HA 0.573 4.915 4.340 0.004 0.000 0.289 352 L C -0.654 176.224 176.870 0.014 0.000 1.046 352 L CA -0.209 54.640 54.840 0.015 0.000 0.816 352 L CB 0.311 42.374 42.059 0.007 0.000 1.197 352 L HN 0.526 nan 8.230 nan 0.000 0.427 353 I N 2.748 123.328 120.570 0.016 0.000 2.534 353 I HA 0.191 4.363 4.170 0.004 0.000 0.288 353 I C -0.325 175.800 176.117 0.014 0.000 1.077 353 I CA -0.554 60.755 61.300 0.014 0.000 1.051 353 I CB 1.977 39.987 38.000 0.016 0.000 1.234 353 I HN 0.548 nan 8.210 nan 0.000 0.425 354 D N 4.007 124.414 120.400 0.012 0.000 2.737 354 D HA -0.200 4.442 4.640 0.004 0.000 0.238 354 D C -0.771 175.538 176.300 0.014 0.000 1.157 354 D CA 0.775 54.782 54.000 0.012 0.000 0.694 354 D CB -0.349 40.457 40.800 0.010 0.000 1.021 354 D HN 0.478 nan 8.370 nan 0.000 0.420 355 N N 1.277 119.986 118.700 0.016 0.000 2.361 355 N HA 0.243 4.985 4.740 0.004 0.000 0.302 355 N C -1.021 174.502 175.510 0.021 0.000 1.074 355 N CA -0.522 52.541 53.050 0.021 0.000 0.850 355 N CB 1.300 39.802 38.487 0.025 0.000 1.228 355 N HN 0.120 nan 8.380 nan 0.000 0.491 356 D N 2.138 122.552 120.400 0.024 0.000 2.518 356 D HA 0.270 4.912 4.640 0.004 0.000 0.230 356 D C -0.142 176.176 176.300 0.030 0.000 1.138 356 D CA -0.251 53.762 54.000 0.022 0.000 0.964 356 D CB 0.401 41.211 40.800 0.017 0.000 1.011 356 D HN 0.322 nan 8.370 nan 0.000 0.517 357 I N 1.804 122.393 120.570 0.032 0.000 2.371 357 I HA 0.400 4.572 4.170 0.004 0.000 0.290 357 I C 0.555 176.693 176.117 0.034 0.000 1.028 357 I CA -0.272 61.052 61.300 0.041 0.000 1.345 357 I CB 1.348 39.377 38.000 0.048 0.000 1.407 357 I HN 0.189 nan 8.210 nan 0.000 0.501 358 A N 4.168 127.010 122.820 0.036 0.000 2.515 358 A HA 0.762 5.084 4.320 0.004 0.000 0.296 358 A C 0.285 177.886 177.584 0.029 0.000 1.094 358 A CA -0.385 51.667 52.037 0.026 0.000 0.718 358 A CB 1.055 20.065 19.000 0.016 0.000 1.307 358 A HN 1.157 nan 8.150 nan 0.000 0.408 359 G N -0.385 108.427 108.800 0.019 0.000 2.247 359 G HA2 0.258 4.220 3.960 0.004 0.000 0.265 359 G HA3 0.258 4.220 3.960 0.004 0.000 0.265 359 G C 0.116 175.028 174.900 0.020 0.000 0.861 359 G CA 0.989 46.099 45.100 0.016 0.000 1.289 359 G HN 2.332 nan 8.290 nan 0.000 0.403 360 V N -1.976 117.945 119.914 0.012 0.000 3.147 360 V HA 0.539 4.661 4.120 0.004 0.000 0.299 360 V C 0.954 177.031 176.094 -0.028 0.000 1.302 360 V CA -0.440 61.860 62.300 0.002 0.000 1.015 360 V CB 1.485 33.326 31.823 0.030 0.000 1.086 360 V HN 0.366 nan 8.190 nan 0.000 0.437 361 Q N 0.607 120.360 119.800 -0.078 0.000 2.308 361 Q HA -0.084 4.258 4.340 0.004 0.000 0.209 361 Q C 0.667 176.607 176.000 -0.101 0.000 0.985 361 Q CA 2.137 57.872 55.803 -0.112 0.000 0.881 361 Q CB 0.062 28.686 28.738 -0.189 0.000 0.917 361 Q HN 0.782 nan 8.270 nan 0.000 0.443 362 Q N -2.184 117.575 119.800 -0.069 0.000 2.541 362 Q HA 0.089 4.431 4.340 0.004 0.000 0.259 362 Q C -2.552 173.536 176.000 0.146 0.000 0.974 362 Q CA -1.419 54.411 55.803 0.046 0.000 0.955 362 Q CB 1.581 30.380 28.738 0.101 0.000 1.517 362 Q HN -0.217 nan 8.270 nan 0.000 0.412 363 P HA -0.037 nan 4.420 nan 0.000 0.210 363 P C -0.241 177.137 177.300 0.130 0.000 1.189 363 P CA 1.260 64.424 63.100 0.106 0.000 0.920 363 P CB 0.278 32.015 31.700 0.062 0.000 0.782 364 I N -2.407 118.219 120.570 0.094 0.000 2.689 364 I HA 0.459 4.631 4.170 0.004 0.000 0.299 364 I C -0.511 175.581 176.117 -0.041 0.000 1.059 364 I CA -0.751 60.563 61.300 0.023 0.000 1.055 364 I CB 2.269 40.265 38.000 -0.007 0.000 1.243 364 I HN -0.231 nan 8.210 nan 0.000 0.425 365 Q N 5.536 125.229 119.800 -0.179 0.000 2.483 365 Q HA 0.539 4.881 4.340 0.004 0.000 0.245 365 Q C -2.171 173.660 176.000 -0.280 0.000 0.902 365 Q CA -0.091 55.534 55.803 -0.297 0.000 0.767 365 Q CB 1.283 29.678 28.738 -0.571 0.000 1.341 365 Q HN 0.572 nan 8.270 nan 0.000 0.453 366 L N 3.810 124.848 121.223 -0.308 0.000 2.334 366 L HA 0.539 4.881 4.340 0.004 0.000 0.272 366 L C -0.259 176.329 176.870 -0.469 0.000 1.020 366 L CA -0.556 54.139 54.840 -0.243 0.000 0.812 366 L CB 1.256 43.224 42.059 -0.151 0.000 1.264 366 L HN 0.756 nan 8.230 nan 0.000 0.439 367 Y N 0.296 120.561 120.300 -0.058 0.000 2.784 367 Y HA 0.212 4.764 4.550 0.004 0.000 0.267 367 Y C 1.622 177.492 175.900 -0.049 0.000 1.117 367 Y CA -0.018 58.054 58.100 -0.048 0.000 1.231 367 Y CB -0.029 38.411 38.460 -0.033 0.000 1.441 367 Y HN 0.634 nan 8.280 nan 0.000 0.469 368 G N 3.491 112.360 108.800 0.116 0.000 2.257 368 G HA2 -0.017 3.945 3.960 0.004 0.000 0.235 368 G HA3 -0.017 3.945 3.960 0.004 0.000 0.235 368 G C -1.526 173.330 174.900 -0.073 0.000 1.225 368 G CA -0.507 44.621 45.100 0.046 0.000 0.878 368 G HN 0.166 nan 8.290 nan 0.000 0.505 369 P HA -0.089 nan 4.420 nan 0.000 0.236 369 P C 0.338 177.277 177.300 -0.601 0.000 1.172 369 P CA 1.255 64.148 63.100 -0.344 0.000 0.759 369 P CB 0.153 31.630 31.700 -0.372 0.000 0.843 370 H N -2.538 116.360 119.070 -0.286 0.000 3.170 370 H HA 0.236 4.794 4.556 0.004 0.000 0.264 370 H C 0.493 175.560 175.328 -0.434 0.000 1.113 370 H CA -0.125 55.606 56.048 -0.527 0.000 1.194 370 H CB 0.324 29.304 29.762 -1.304 0.000 1.553 370 H HN -0.044 nan 8.280 nan 0.000 0.538 371 S N 1.844 117.438 115.700 -0.176 0.000 2.533 371 S HA 0.229 4.701 4.470 0.004 0.000 0.282 371 S C 0.560 175.113 174.600 -0.078 0.000 1.304 371 S CA 0.020 58.166 58.200 -0.090 0.000 1.063 371 S CB 0.541 63.715 63.200 -0.043 0.000 0.881 371 S HN 0.509 nan 8.310 nan 0.000 0.493 372 T N -0.380 114.149 114.554 -0.042 0.000 2.901 372 T HA 0.744 5.096 4.350 0.004 0.000 0.293 372 T C -0.559 174.132 174.700 -0.016 0.000 1.084 372 T CA -0.822 61.259 62.100 -0.032 0.000 1.008 372 T CB 1.511 70.369 68.868 -0.018 0.000 1.170 372 T HN 0.429 nan 8.240 nan 0.000 0.509 373 V N 0.360 120.263 119.914 -0.018 0.000 2.960 373 V HA 0.781 4.903 4.120 0.004 0.000 0.315 373 V C -0.607 175.484 176.094 -0.005 0.000 1.087 373 V CA -0.576 61.717 62.300 -0.011 0.000 0.982 373 V CB 2.465 34.278 31.823 -0.017 0.000 1.039 373 V HN 1.110 nan 8.190 nan 0.000 0.437 374 S N 3.451 119.152 115.700 0.001 0.000 2.617 374 S HA 0.637 5.109 4.470 0.004 0.000 0.237 374 S C 0.109 174.710 174.600 0.003 0.000 1.142 374 S CA 0.267 58.469 58.200 0.003 0.000 1.167 374 S CB 0.559 63.763 63.200 0.008 0.000 1.068 374 S HN 1.877 nan 8.310 nan 0.000 0.470 375 G N 1.600 110.401 108.800 0.000 0.000 2.743 375 G HA2 0.140 4.102 3.960 0.004 0.000 0.192 375 G HA3 0.140 4.102 3.960 0.004 0.000 0.192 375 G C -0.739 174.163 174.900 0.003 0.000 1.077 375 G CA -0.564 44.537 45.100 0.001 0.000 0.956 375 G HN 0.234 nan 8.290 nan 0.000 0.556 376 E N 0.000 120.201 120.200 0.001 0.000 2.725 376 E HA 0.000 4.352 4.350 0.004 0.000 0.291 376 E CA 0.000 56.402 56.400 0.003 0.000 0.976 376 E CB 0.000 29.704 29.700 0.007 0.000 0.812 376 E HN 0.000 nan 8.360 nan 0.000 0.440