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 1sc6_1_B DATA FIRST_RESID 7 DATA SEQUENCE EKDKIKFLLV EGVHQKALES LRAAGYTNIE FHKGALDDEQ LKESIRDAHF DATA SEQUENCE IGLRSRTHLT EDVINAAEKL VAIGAFAIGT NQVDLDAAAK RGIPVFNAPF DATA SEQUENCE SNTRSVAELV IGELLLLLRG VPEANAKAHR GVGNXXXXXS FEARGKKLGI DATA SEQUENCE IGYGHIGTQL GILAESLGXY VYFYDIENKL PLGNATQVQH LSDLLNXSDV DATA SEQUENCE VSLHVPENPS TKNXXGAKEI SLXKPGSLLI NASRGTVVDI PALADALASK DATA SEQUENCE HLAGAAIDXX XXXXXXXXXX XXSPLAEFDN VLLTPHIGGS TQEAQENIGL DATA SEQUENCE EVAGKLIKYS DNGSTLSAVN FPEVSLPLHG GRRLXHIHEN RPGVLTALNK DATA SEQUENCE IFAEQGVNIA AQYLQTSAQX GYVVIDIEAD EDVAEKALQA XKAIPGTIRA DATA SEQUENCE RLLY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.328 176.600 -0.454 0.000 1.382 7 E CA 0.000 55.973 56.400 -0.712 0.000 0.976 7 E CB 0.000 29.482 29.700 -0.363 0.000 0.812 8 K N 1.845 122.201 120.400 -0.073 0.000 2.440 8 K HA -0.012 4.308 4.320 0.000 0.000 0.270 8 K C 0.513 177.161 176.600 0.079 0.000 0.980 8 K CA 0.767 57.073 56.287 0.032 0.000 0.953 8 K CB 0.308 32.883 32.500 0.126 0.000 0.925 8 K HN 0.097 nan 8.250 nan 0.000 0.497 9 D N 1.376 121.811 120.400 0.060 0.000 2.340 9 D HA -0.048 4.592 4.640 0.000 0.000 0.220 9 D C 0.382 176.746 176.300 0.107 0.000 1.039 9 D CA 0.703 54.751 54.000 0.081 0.000 0.866 9 D CB 0.156 40.976 40.800 0.034 0.000 0.913 9 D HN 0.340 nan 8.370 nan 0.000 0.523 10 K N -0.022 120.449 120.400 0.118 0.000 2.367 10 K HA 0.155 4.475 4.320 0.000 0.000 0.194 10 K C 0.207 176.834 176.600 0.045 0.000 1.027 10 K CA -0.248 56.087 56.287 0.080 0.000 1.075 10 K CB 0.862 33.412 32.500 0.082 0.000 0.845 10 K HN 0.112 nan 8.250 nan 0.000 0.529 11 I N 2.970 123.652 120.570 0.186 0.000 2.421 11 I HA 0.046 4.216 4.170 0.000 0.000 0.291 11 I C 0.233 176.442 176.117 0.153 0.000 1.089 11 I CA -0.061 61.355 61.300 0.193 0.000 1.354 11 I CB 0.135 38.489 38.000 0.590 0.000 1.413 11 I HN 0.026 nan 8.210 nan 0.000 0.513 12 K N 6.951 127.247 120.400 -0.174 0.000 2.258 12 K HA 0.351 4.671 4.320 0.000 0.000 0.284 12 K C -1.312 175.317 176.600 0.048 0.000 1.051 12 K CA -0.262 56.025 56.287 -0.000 0.000 0.923 12 K CB 0.580 33.023 32.500 -0.095 0.000 1.046 12 K HN 0.245 nan 8.250 nan 0.000 0.474 13 F N 4.752 124.770 119.950 0.114 0.000 2.444 13 F HA 0.302 4.829 4.527 0.000 0.000 0.342 13 F C -0.293 175.575 175.800 0.114 0.000 1.121 13 F CA -1.095 56.991 58.000 0.143 0.000 0.997 13 F CB 1.350 40.393 39.000 0.071 0.000 1.130 13 F HN 0.348 nan 8.300 nan 0.000 0.454 14 L N 6.036 127.404 121.223 0.241 0.000 2.298 14 L HA 0.602 4.942 4.340 0.000 0.000 0.284 14 L C -1.441 175.534 176.870 0.175 0.000 1.013 14 L CA -0.404 54.547 54.840 0.184 0.000 0.824 14 L CB 0.775 42.908 42.059 0.123 0.000 1.221 14 L HN 0.466 nan 8.230 nan 0.000 0.418 15 L N 6.675 127.994 121.223 0.161 0.000 2.325 15 L HA 0.750 5.090 4.340 0.000 0.000 0.281 15 L C -0.346 176.533 176.870 0.015 0.000 1.004 15 L CA -0.963 53.923 54.840 0.076 0.000 0.823 15 L CB 1.729 43.856 42.059 0.114 0.000 1.236 15 L HN 0.517 nan 8.230 nan 0.000 0.415 16 V N -0.931 118.956 119.914 -0.044 0.000 3.046 16 V HA 0.581 4.701 4.120 0.000 0.000 0.316 16 V C 0.144 176.162 176.094 -0.126 0.000 1.104 16 V CA -0.625 61.620 62.300 -0.091 0.000 1.006 16 V CB 1.662 33.440 31.823 -0.075 0.000 1.058 16 V HN 0.894 nan 8.190 nan 0.000 0.440 17 E N 0.856 120.969 120.200 -0.144 0.000 3.070 17 E HA -0.161 4.189 4.350 0.000 0.000 0.285 17 E C 0.851 177.388 176.600 -0.105 0.000 0.972 17 E CA 0.622 56.956 56.400 -0.111 0.000 0.915 17 E CB -1.604 28.058 29.700 -0.064 0.000 1.466 17 E HN 2.273 nan 8.360 nan 0.000 0.432 18 G N 0.183 108.862 108.800 -0.201 0.000 2.370 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.295 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.295 18 G C 0.411 175.371 174.900 0.099 0.000 1.045 18 G CA 0.251 45.304 45.100 -0.078 0.000 1.199 18 G HN 0.936 nan 8.290 nan 0.000 0.513 19 V N -0.871 119.105 119.914 0.103 0.000 2.963 19 V HA 0.481 4.601 4.120 0.000 0.000 0.306 19 V C 1.347 177.529 176.094 0.145 0.000 1.077 19 V CA -0.919 61.398 62.300 0.029 0.000 1.124 19 V CB 1.114 32.699 31.823 -0.397 0.000 0.987 19 V HN 0.606 nan 8.190 nan 0.000 0.487 20 H N 2.749 121.856 119.070 0.061 0.000 2.972 20 H HA 0.031 4.587 4.556 0.000 0.000 0.343 20 H C 1.075 176.381 175.328 -0.037 0.000 1.054 20 H CA 0.560 56.631 56.048 0.038 0.000 1.412 20 H CB 1.196 30.991 29.762 0.055 0.000 1.385 20 H HN 0.850 nan 8.280 nan 0.000 0.600 21 Q N 3.717 123.292 119.800 -0.376 0.000 2.248 21 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 21 Q C 1.802 177.781 176.000 -0.035 0.000 0.984 21 Q CA 1.001 56.636 55.803 -0.279 0.000 0.875 21 Q CB 0.092 28.623 28.738 -0.345 0.000 0.910 21 Q HN 0.548 nan 8.270 nan 0.000 0.433 22 K N 0.335 120.916 120.400 0.302 0.000 2.152 22 K HA -0.063 4.257 4.320 0.000 0.000 0.206 22 K C 1.932 178.584 176.600 0.086 0.000 1.048 22 K CA 1.035 57.436 56.287 0.190 0.000 0.933 22 K CB -0.313 32.295 32.500 0.181 0.000 0.721 22 K HN 0.199 nan 8.250 nan 0.000 0.447 23 A N 1.486 124.372 122.820 0.111 0.000 1.902 23 A HA -0.141 4.180 4.320 0.000 0.000 0.217 23 A C 2.137 179.706 177.584 -0.025 0.000 1.181 23 A CA 1.106 53.201 52.037 0.096 0.000 0.623 23 A CB -0.368 18.734 19.000 0.170 0.000 0.818 23 A HN 0.097 nan 8.150 nan 0.000 0.443 24 L N -0.247 120.918 121.223 -0.097 0.000 2.017 24 L HA -0.169 4.171 4.340 0.000 0.000 0.208 24 L C 2.424 179.222 176.870 -0.120 0.000 1.073 24 L CA 2.061 56.808 54.840 -0.155 0.000 0.745 24 L CB -1.805 40.103 42.059 -0.251 0.000 0.894 24 L HN 0.530 nan 8.230 nan 0.000 0.432 25 E N -0.498 119.649 120.200 -0.089 0.000 2.058 25 E HA -0.223 4.127 4.350 0.000 0.000 0.194 25 E C 2.374 178.939 176.600 -0.058 0.000 0.997 25 E CA 1.598 57.958 56.400 -0.067 0.000 0.801 25 E CB -0.070 29.605 29.700 -0.041 0.000 0.746 25 E HN 0.303 nan 8.360 nan 0.000 0.450 26 S N 0.440 116.112 115.700 -0.046 0.000 2.368 26 S HA -0.129 4.342 4.470 0.000 0.000 0.225 26 S C 1.999 176.557 174.600 -0.070 0.000 1.030 26 S CA 0.833 59.006 58.200 -0.045 0.000 0.999 26 S CB -0.168 63.016 63.200 -0.027 0.000 0.844 26 S HN 0.161 nan 8.310 nan 0.000 0.459 27 L N 0.705 121.857 121.223 -0.118 0.000 2.046 27 L HA -0.078 4.263 4.340 0.000 0.000 0.208 27 L C 2.963 179.776 176.870 -0.095 0.000 1.077 27 L CA 1.406 56.136 54.840 -0.184 0.000 0.747 27 L CB -0.444 41.389 42.059 -0.376 0.000 0.896 27 L HN 0.277 nan 8.230 nan 0.000 0.432 28 R N -0.259 120.184 120.500 -0.094 0.000 2.081 28 R HA -0.132 4.208 4.340 0.000 0.000 0.235 28 R C 2.377 178.637 176.300 -0.067 0.000 1.131 28 R CA 1.302 57.358 56.100 -0.073 0.000 0.960 28 R CB -0.456 29.800 30.300 -0.073 0.000 0.856 28 R HN 0.350 nan 8.270 nan 0.000 0.436 29 A N 0.966 123.750 122.820 -0.060 0.000 2.019 29 A HA -0.062 4.258 4.320 0.000 0.000 0.219 29 A C 2.078 179.627 177.584 -0.058 0.000 1.164 29 A CA 1.621 53.626 52.037 -0.053 0.000 0.644 29 A CB -0.292 18.682 19.000 -0.043 0.000 0.805 29 A HN 0.383 nan 8.150 nan 0.000 0.449 30 A N -1.952 120.838 122.820 -0.050 0.000 2.251 30 A HA 0.437 4.757 4.320 0.000 0.000 0.209 30 A C 1.661 179.133 177.584 -0.186 0.000 1.187 30 A CA 1.075 53.081 52.037 -0.051 0.000 0.823 30 A CB -0.832 18.206 19.000 0.063 0.000 0.846 30 A HN 1.824 nan 8.150 nan 0.000 0.486 31 G N -2.213 106.478 108.800 -0.183 0.000 2.157 31 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 31 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 31 G C -0.216 174.482 174.900 -0.335 0.000 0.979 31 G CA 0.239 45.180 45.100 -0.264 0.000 0.650 31 G HN 0.412 nan 8.290 nan 0.000 0.529 32 Y N 1.466 121.709 120.300 -0.095 0.000 2.434 32 Y HA 0.501 5.051 4.550 0.000 0.000 0.341 32 Y C 1.615 177.439 175.900 -0.126 0.000 0.965 32 Y CA 0.120 58.159 58.100 -0.103 0.000 1.205 32 Y CB 1.568 39.850 38.460 -0.296 0.000 1.121 32 Y HN 0.227 nan 8.280 nan 0.000 0.507 33 T N -2.419 112.182 114.554 0.079 0.000 2.975 33 T HA 0.071 4.421 4.350 0.000 0.000 0.257 33 T C 0.529 175.268 174.700 0.066 0.000 1.003 33 T CA -0.359 61.760 62.100 0.032 0.000 0.932 33 T CB -0.184 68.687 68.868 0.004 0.000 1.087 33 T HN 0.569 nan 8.240 nan 0.000 0.512 34 N N 1.530 120.312 118.700 0.138 0.000 2.671 34 N HA 0.292 5.032 4.740 0.000 0.000 0.274 34 N C -1.011 174.607 175.510 0.180 0.000 1.188 34 N CA -0.257 52.877 53.050 0.140 0.000 1.065 34 N CB -0.128 38.452 38.487 0.154 0.000 1.415 34 N HN 0.453 nan 8.380 nan 0.000 0.511 35 I N 1.527 122.168 120.570 0.117 0.000 2.436 35 I HA 0.199 4.369 4.170 0.000 0.000 0.289 35 I C -0.191 175.989 176.117 0.105 0.000 1.010 35 I CA -0.788 60.590 61.300 0.130 0.000 1.098 35 I CB 1.938 39.973 38.000 0.058 0.000 1.266 35 I HN 0.369 nan 8.210 nan 0.000 0.434 36 E N 6.623 126.903 120.200 0.133 0.000 2.133 36 E HA 0.396 4.746 4.350 0.000 0.000 0.274 36 E C -1.818 174.853 176.600 0.119 0.000 0.930 36 E CA -0.563 55.890 56.400 0.088 0.000 0.770 36 E CB 1.412 31.178 29.700 0.110 0.000 1.104 36 E HN 0.458 nan 8.360 nan 0.000 0.403 37 F N 4.195 124.035 119.950 -0.184 0.000 2.520 37 F HA 0.455 4.982 4.527 0.000 0.000 0.322 37 F C -1.509 174.057 175.800 -0.390 0.000 1.103 37 F CA -0.491 57.399 58.000 -0.183 0.000 0.926 37 F CB 1.378 40.296 39.000 -0.137 0.000 1.154 37 F HN 0.554 nan 8.300 nan 0.000 0.453 38 H N 4.542 123.109 119.070 -0.839 0.000 2.667 38 H HA 0.360 4.916 4.556 0.000 0.000 0.353 38 H C 0.446 175.211 175.328 -0.938 0.000 1.072 38 H CA -0.877 54.753 56.048 -0.697 0.000 1.214 38 H CB 2.034 31.598 29.762 -0.331 0.000 1.600 38 H HN 0.486 nan 8.280 nan 0.000 0.527 39 K N 1.594 121.652 120.400 -0.569 0.000 2.211 39 K HA 0.029 4.349 4.320 0.000 0.000 0.203 39 K C 0.917 177.398 176.600 -0.198 0.000 1.050 39 K CA 0.897 56.967 56.287 -0.362 0.000 0.945 39 K CB 0.214 32.623 32.500 -0.151 0.000 0.732 39 K HN 0.762 nan 8.250 nan 0.000 0.451 40 G N -0.564 108.146 108.800 -0.151 0.000 3.211 40 G HA2 0.583 4.543 3.960 0.000 0.000 0.262 40 G HA3 0.583 4.543 3.960 0.000 0.000 0.262 40 G C -1.397 173.429 174.900 -0.123 0.000 1.352 40 G CA -0.317 44.717 45.100 -0.110 0.000 1.004 40 G HN 0.156 nan 8.290 nan 0.000 0.559 41 A N -0.859 121.891 122.820 -0.115 0.000 2.304 41 A HA 0.694 5.014 4.320 0.000 0.000 0.271 41 A C -0.464 177.028 177.584 -0.154 0.000 1.091 41 A CA -0.230 51.726 52.037 -0.135 0.000 0.812 41 A CB 0.457 19.380 19.000 -0.129 0.000 1.056 41 A HN 0.436 nan 8.150 nan 0.000 0.489 42 L N 1.102 122.218 121.223 -0.179 0.000 2.334 42 L HA 0.382 4.722 4.340 0.000 0.000 0.270 42 L C 0.156 176.952 176.870 -0.123 0.000 1.018 42 L CA -0.555 54.173 54.840 -0.186 0.000 0.811 42 L CB 1.060 42.962 42.059 -0.261 0.000 1.271 42 L HN 0.931 nan 8.230 nan 0.000 0.443 43 D N -0.854 119.488 120.400 -0.097 0.000 2.371 43 D HA 0.039 4.680 4.640 0.000 0.000 0.242 43 D C 0.429 176.695 176.300 -0.057 0.000 1.218 43 D CA -0.348 53.613 54.000 -0.064 0.000 0.945 43 D CB 0.706 41.477 40.800 -0.049 0.000 1.137 43 D HN 0.397 nan 8.370 nan 0.000 0.464 44 D N -0.588 119.791 120.400 -0.035 0.000 2.158 44 D HA -0.198 4.442 4.640 0.000 0.000 0.197 44 D C 1.571 177.853 176.300 -0.029 0.000 0.995 44 D CA 1.385 55.370 54.000 -0.025 0.000 0.846 44 D CB -0.158 40.636 40.800 -0.009 0.000 0.941 44 D HN 0.646 nan 8.370 nan 0.000 0.456 45 E N 0.906 121.087 120.200 -0.031 0.000 2.046 45 E HA -0.153 4.197 4.350 0.000 0.000 0.190 45 E C 1.914 178.491 176.600 -0.039 0.000 0.982 45 E CA 1.286 57.669 56.400 -0.029 0.000 0.800 45 E CB -0.177 29.509 29.700 -0.025 0.000 0.756 45 E HN 0.332 nan 8.360 nan 0.000 0.449 46 Q N -0.370 119.395 119.800 -0.058 0.000 2.079 46 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 46 Q C 2.212 178.158 176.000 -0.090 0.000 0.974 46 Q CA 1.223 56.978 55.803 -0.081 0.000 0.840 46 Q CB -0.243 28.422 28.738 -0.123 0.000 0.898 46 Q HN 0.274 nan 8.270 nan 0.000 0.430 47 L N 1.576 122.744 121.223 -0.092 0.000 2.012 47 L HA -0.215 4.125 4.340 0.000 0.000 0.210 47 L C 1.859 178.702 176.870 -0.045 0.000 1.073 47 L CA 1.909 56.702 54.840 -0.079 0.000 0.748 47 L CB -0.332 41.687 42.059 -0.068 0.000 0.891 47 L HN 0.013 nan 8.230 nan 0.000 0.431 48 K N -0.727 119.653 120.400 -0.034 0.000 2.063 48 K HA -0.248 4.072 4.320 0.000 0.000 0.208 48 K C 2.084 178.675 176.600 -0.015 0.000 1.048 48 K CA 1.673 57.948 56.287 -0.020 0.000 0.928 48 K CB -0.202 32.288 32.500 -0.017 0.000 0.713 48 K HN 0.303 nan 8.250 nan 0.000 0.442 49 E N 0.819 121.009 120.200 -0.018 0.000 2.072 49 E HA -0.091 4.259 4.350 0.000 0.000 0.191 49 E C 1.845 178.446 176.600 0.000 0.000 0.985 49 E CA 1.477 57.873 56.400 -0.008 0.000 0.801 49 E CB -0.046 29.649 29.700 -0.008 0.000 0.750 49 E HN 0.056 nan 8.360 nan 0.000 0.452 50 S N -0.259 115.437 115.700 -0.007 0.000 2.383 50 S HA 0.005 4.475 4.470 0.000 0.000 0.227 50 S C 1.880 176.493 174.600 0.022 0.000 1.026 50 S CA 0.917 59.127 58.200 0.016 0.000 0.981 50 S CB -0.182 63.019 63.200 0.003 0.000 0.818 50 S HN 0.381 nan 8.310 nan 0.000 0.472 51 I N 0.916 121.490 120.570 0.006 0.000 3.419 51 I HA 0.059 4.229 4.170 0.000 0.000 0.286 51 I C 2.313 178.434 176.117 0.007 0.000 1.268 51 I CA 0.194 61.499 61.300 0.008 0.000 1.414 51 I CB -0.056 37.943 38.000 -0.002 0.000 1.074 51 I HN 0.156 nan 8.210 nan 0.000 0.457 52 R N 1.228 121.732 120.500 0.006 0.000 2.119 52 R HA -0.228 4.112 4.340 0.000 0.000 0.246 52 R C 0.947 177.257 176.300 0.017 0.000 1.146 52 R CA 2.190 58.295 56.100 0.007 0.000 0.962 52 R CB -0.149 30.155 30.300 0.007 0.000 0.863 52 R HN 0.527 nan 8.270 nan 0.000 0.442 53 D N -1.405 119.009 120.400 0.024 0.000 2.462 53 D HA 0.112 4.752 4.640 0.000 0.000 0.221 53 D C -0.586 175.737 176.300 0.039 0.000 1.173 53 D CA -0.201 53.822 54.000 0.038 0.000 0.831 53 D CB 0.293 41.107 40.800 0.024 0.000 1.001 53 D HN 0.149 nan 8.370 nan 0.000 0.499 54 A N 0.257 123.097 122.820 0.033 0.000 2.409 54 A HA 0.242 4.562 4.320 0.000 0.000 0.262 54 A C 0.504 178.119 177.584 0.051 0.000 1.113 54 A CA -0.352 51.697 52.037 0.020 0.000 0.790 54 A CB 0.063 19.076 19.000 0.022 0.000 1.046 54 A HN 0.368 nan 8.150 nan 0.000 0.496 55 H N 1.133 120.097 119.070 -0.177 0.000 2.497 55 H HA 0.164 4.720 4.556 0.000 0.000 0.282 55 H C -0.742 174.126 175.328 -0.766 0.000 1.003 55 H CA 0.624 56.429 56.048 -0.404 0.000 1.307 55 H CB 0.344 29.910 29.762 -0.328 0.000 1.437 55 H HN 0.634 nan 8.280 nan 0.000 0.544 56 F N 0.365 120.159 119.950 -0.259 0.000 2.578 56 F HA 0.407 4.934 4.527 0.000 0.000 0.311 56 F C -0.676 175.058 175.800 -0.110 0.000 1.094 56 F CA -0.877 56.945 58.000 -0.296 0.000 0.923 56 F CB 2.493 41.028 39.000 -0.775 0.000 1.230 56 F HN -0.163 nan 8.300 nan 0.000 0.450 57 I N 1.527 122.208 120.570 0.185 0.000 2.545 57 I HA 0.796 4.966 4.170 0.000 0.000 0.292 57 I C -0.730 175.541 176.117 0.257 0.000 1.040 57 I CA -0.378 61.028 61.300 0.176 0.000 1.068 57 I CB 1.729 39.785 38.000 0.093 0.000 1.251 57 I HN 0.680 nan 8.210 nan 0.000 0.424 58 G N 8.169 117.117 108.800 0.247 0.000 2.478 58 G HA2 0.657 4.617 3.960 0.000 0.000 0.317 58 G HA3 0.657 4.617 3.960 0.000 0.000 0.317 58 G C -1.129 173.846 174.900 0.124 0.000 1.259 58 G CA -0.559 44.725 45.100 0.306 0.000 0.933 58 G HN 0.739 nan 8.290 nan 0.000 0.478 59 L N -0.502 120.850 121.223 0.215 0.000 2.503 59 L HA 0.832 5.172 4.340 0.000 0.000 0.248 59 L C -0.444 176.517 176.870 0.153 0.000 1.126 59 L CA -1.549 53.353 54.840 0.104 0.000 0.929 59 L CB 1.676 43.774 42.059 0.065 0.000 1.544 59 L HN 0.509 nan 8.230 nan 0.000 0.404 60 R N -0.568 119.978 120.500 0.076 0.000 3.460 60 R HA 0.411 4.751 4.340 0.000 0.000 0.219 60 R C 1.315 177.640 176.300 0.042 0.000 1.633 60 R CA 0.054 56.204 56.100 0.083 0.000 0.940 60 R CB 0.461 30.801 30.300 0.066 0.000 1.845 60 R HN 0.809 nan 8.270 nan 0.000 0.528 61 S N 0.404 116.121 115.700 0.029 0.000 2.461 61 S HA -0.010 4.460 4.470 0.000 0.000 0.228 61 S C 1.634 176.216 174.600 -0.030 0.000 1.005 61 S CA 0.461 58.671 58.200 0.017 0.000 0.942 61 S CB 0.008 63.225 63.200 0.028 0.000 0.776 61 S HN 0.270 nan 8.310 nan 0.000 0.514 62 R N 1.628 122.079 120.500 -0.082 0.000 2.093 62 R HA 0.153 4.493 4.340 0.000 0.000 0.224 62 R C 0.450 176.506 176.300 -0.407 0.000 1.101 62 R CA 0.667 56.648 56.100 -0.199 0.000 0.979 62 R CB -1.660 28.553 30.300 -0.144 0.000 0.877 62 R HN 0.364 nan 8.270 nan 0.000 0.441 63 T N 3.147 117.555 114.554 -0.244 0.000 2.784 63 T HA 0.033 4.383 4.350 0.000 0.000 0.291 63 T C -0.059 174.531 174.700 -0.183 0.000 0.942 63 T CA 0.104 62.069 62.100 -0.225 0.000 1.161 63 T CB 0.172 68.983 68.868 -0.095 0.000 0.885 63 T HN 0.111 nan 8.240 nan 0.000 0.534 64 H N 3.756 122.816 119.070 -0.016 0.000 2.820 64 H HA 0.221 4.777 4.556 0.000 0.000 0.278 64 H C -0.229 175.089 175.328 -0.017 0.000 1.142 64 H CA -1.027 55.011 56.048 -0.016 0.000 1.346 64 H CB 0.372 30.123 29.762 -0.019 0.000 1.438 64 H HN 0.272 nan 8.280 nan 0.000 0.473 65 L N 4.767 126.047 121.223 0.096 0.000 2.389 65 L HA 0.085 4.425 4.340 0.000 0.000 0.265 65 L C 0.801 177.690 176.870 0.032 0.000 1.167 65 L CA -0.311 54.556 54.840 0.044 0.000 1.045 65 L CB -0.428 41.646 42.059 0.026 0.000 1.351 65 L HN 0.573 nan 8.230 nan 0.000 0.419 66 T N -1.723 112.849 114.554 0.031 0.000 2.816 66 T HA 0.148 4.498 4.350 0.000 0.000 0.282 66 T C 1.099 175.796 174.700 -0.005 0.000 0.993 66 T CA -0.232 61.872 62.100 0.007 0.000 0.994 66 T CB 0.904 69.773 68.868 0.002 0.000 1.025 66 T HN 0.583 nan 8.240 nan 0.000 0.529 67 E N 0.445 120.637 120.200 -0.013 0.000 2.070 67 E HA -0.279 4.071 4.350 0.000 0.000 0.197 67 E C 1.308 177.899 176.600 -0.015 0.000 1.004 67 E CA 1.918 58.308 56.400 -0.017 0.000 0.805 67 E CB -0.222 29.466 29.700 -0.020 0.000 0.744 67 E HN 0.716 nan 8.360 nan 0.000 0.451 68 D N -0.070 120.322 120.400 -0.013 0.000 2.103 68 D HA -0.170 4.470 4.640 0.000 0.000 0.190 68 D C 2.072 178.366 176.300 -0.010 0.000 0.997 68 D CA 1.606 55.599 54.000 -0.012 0.000 0.833 68 D CB -0.404 40.390 40.800 -0.010 0.000 0.961 68 D HN 0.110 nan 8.370 nan 0.000 0.447 69 V N 1.046 120.957 119.914 -0.006 0.000 2.332 69 V HA -0.237 3.883 4.120 0.000 0.000 0.248 69 V C 2.530 178.617 176.094 -0.012 0.000 1.055 69 V CA 1.209 63.505 62.300 -0.006 0.000 1.038 69 V CB -0.393 31.430 31.823 0.001 0.000 0.651 69 V HN 0.222 nan 8.190 nan 0.000 0.450 70 I N 0.364 120.925 120.570 -0.015 0.000 2.142 70 I HA -0.243 3.927 4.170 0.000 0.000 0.240 70 I C 2.366 178.468 176.117 -0.026 0.000 1.078 70 I CA 1.668 62.954 61.300 -0.023 0.000 1.343 70 I CB -0.594 37.390 38.000 -0.026 0.000 1.046 70 I HN 0.356 nan 8.210 nan 0.000 0.405 71 N N 1.016 119.702 118.700 -0.023 0.000 2.364 71 N HA -0.126 4.615 4.740 0.000 0.000 0.183 71 N C 1.727 177.225 175.510 -0.020 0.000 1.022 71 N CA 1.441 54.478 53.050 -0.023 0.000 0.883 71 N CB -0.195 38.280 38.487 -0.020 0.000 0.965 71 N HN 0.388 nan 8.380 nan 0.000 0.438 72 A N 0.558 123.367 122.820 -0.017 0.000 2.016 72 A HA 0.256 4.576 4.320 0.000 0.000 0.217 72 A C 1.235 178.810 177.584 -0.015 0.000 1.162 72 A CA 0.595 52.623 52.037 -0.014 0.000 0.662 72 A CB -0.172 18.821 19.000 -0.011 0.000 0.812 72 A HN 0.219 nan 8.150 nan 0.000 0.450 73 A N 1.581 124.390 122.820 -0.019 0.000 2.544 73 A HA 0.375 4.695 4.320 0.000 0.000 0.301 73 A C 1.043 178.610 177.584 -0.029 0.000 1.368 73 A CA 0.113 52.138 52.037 -0.021 0.000 1.045 73 A CB -0.144 18.840 19.000 -0.026 0.000 1.129 73 A HN 0.512 nan 8.150 nan 0.000 0.540 74 E N 2.209 122.397 120.200 -0.020 0.000 2.478 74 E HA -0.088 4.262 4.350 0.000 0.000 0.198 74 E C 0.217 176.793 176.600 -0.039 0.000 1.046 74 E CA 0.700 57.084 56.400 -0.026 0.000 0.870 74 E CB 0.112 29.804 29.700 -0.013 0.000 0.818 74 E HN 0.568 nan 8.360 nan 0.000 0.527 75 K N 0.473 120.853 120.400 -0.033 0.000 2.402 75 K HA 0.187 4.507 4.320 0.000 0.000 0.203 75 K C 0.449 176.954 176.600 -0.159 0.000 1.077 75 K CA -0.619 55.630 56.287 -0.063 0.000 1.051 75 K CB 0.287 32.864 32.500 0.127 0.000 0.907 75 K HN 0.084 nan 8.250 nan 0.000 0.554 76 L N 1.915 123.059 121.223 -0.131 0.000 2.601 76 L HA -0.094 4.246 4.340 0.000 0.000 0.277 76 L C 1.054 177.748 176.870 -0.292 0.000 1.219 76 L CA 0.619 55.340 54.840 -0.197 0.000 0.915 76 L CB 0.579 42.561 42.059 -0.128 0.000 1.160 76 L HN -0.158 nan 8.230 nan 0.000 0.494 77 V N 4.230 123.852 119.914 -0.486 0.000 2.908 77 V HA 0.517 4.637 4.120 0.000 0.000 0.240 77 V C 0.562 176.452 176.094 -0.340 0.000 1.117 77 V CA 0.764 62.772 62.300 -0.486 0.000 1.133 77 V CB 0.183 31.522 31.823 -0.806 0.000 0.857 77 V HN 0.913 nan 8.190 nan 0.000 0.478 78 A N -0.298 122.276 122.820 -0.411 0.000 2.594 78 A HA 0.791 5.111 4.320 0.000 0.000 0.295 78 A C -1.506 176.105 177.584 0.046 0.000 1.071 78 A CA -0.393 51.584 52.037 -0.100 0.000 0.685 78 A CB 1.493 20.655 19.000 0.271 0.000 1.285 78 A HN 0.139 nan 8.150 nan 0.000 0.405 79 I N 1.156 121.743 120.570 0.029 0.000 2.433 79 I HA 0.572 4.742 4.170 0.000 0.000 0.292 79 I C 0.571 176.787 176.117 0.164 0.000 1.001 79 I CA -0.553 60.797 61.300 0.085 0.000 1.119 79 I CB 2.317 40.316 38.000 -0.003 0.000 1.289 79 I HN 0.767 nan 8.210 nan 0.000 0.438 80 G N 4.505 113.451 108.800 0.242 0.000 2.502 80 G HA2 0.649 4.609 3.960 0.000 0.000 0.311 80 G HA3 0.649 4.609 3.960 0.000 0.000 0.311 80 G C -0.701 174.338 174.900 0.232 0.000 1.270 80 G CA -0.461 44.766 45.100 0.212 0.000 0.948 80 G HN 0.724 nan 8.290 nan 0.000 0.487 81 A N 2.654 125.531 122.820 0.094 0.000 2.294 81 A HA 0.601 4.921 4.320 0.000 0.000 0.316 81 A C -0.343 177.283 177.584 0.070 0.000 1.359 81 A CA -0.652 51.461 52.037 0.127 0.000 0.956 81 A CB -0.110 18.923 19.000 0.054 0.000 1.155 81 A HN 0.664 nan 8.150 nan 0.000 0.544 82 F N 2.827 122.804 119.950 0.045 0.000 2.662 82 F HA 0.431 4.958 4.527 0.000 0.000 0.365 82 F C 1.058 176.876 175.800 0.031 0.000 1.222 82 F CA 1.248 59.273 58.000 0.042 0.000 1.315 82 F CB -0.100 38.937 39.000 0.061 0.000 1.711 82 F HN 0.798 nan 8.300 nan 0.000 0.651 83 A N 0.348 123.217 122.820 0.081 0.000 2.361 83 A HA 0.471 4.791 4.320 0.000 0.000 0.297 83 A C 0.188 177.774 177.584 0.004 0.000 1.036 83 A CA -0.762 51.309 52.037 0.057 0.000 0.589 83 A CB 0.181 19.228 19.000 0.078 0.000 1.418 83 A HN 0.201 nan 8.150 nan 0.000 0.539 84 I N 0.749 121.323 120.570 0.006 0.000 2.429 84 I HA 0.173 4.343 4.170 0.000 0.000 0.247 84 I C 1.796 177.908 176.117 -0.009 0.000 1.099 84 I CA 1.014 62.304 61.300 -0.017 0.000 1.422 84 I CB -0.417 37.579 38.000 -0.006 0.000 1.112 84 I HN 0.729 nan 8.210 nan 0.000 0.430 85 G N 0.596 109.404 108.800 0.014 0.000 2.544 85 G HA2 0.266 4.226 3.960 0.000 0.000 0.242 85 G HA3 0.266 4.226 3.960 0.000 0.000 0.242 85 G C 0.469 175.376 174.900 0.012 0.000 1.247 85 G CA 0.410 45.519 45.100 0.015 0.000 0.840 85 G HN 0.377 nan 8.290 nan 0.000 0.578 86 T N -2.071 112.486 114.554 0.005 0.000 3.399 86 T HA 0.156 4.506 4.350 0.000 0.000 0.305 86 T C 1.011 175.715 174.700 0.007 0.000 0.983 86 T CA -0.324 61.778 62.100 0.003 0.000 0.967 86 T CB -0.371 68.485 68.868 -0.020 0.000 1.186 86 T HN 0.486 nan 8.240 nan 0.000 0.504 87 N N 1.929 120.637 118.700 0.013 0.000 2.381 87 N HA -0.113 4.627 4.740 0.000 0.000 0.182 87 N C 1.956 177.482 175.510 0.026 0.000 1.025 87 N CA 0.953 54.010 53.050 0.010 0.000 0.888 87 N CB 0.043 38.534 38.487 0.006 0.000 0.965 87 N HN 0.481 nan 8.380 nan 0.000 0.438 88 Q N 0.641 120.477 119.800 0.059 0.000 2.451 88 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 88 Q C 0.190 176.245 176.000 0.091 0.000 0.947 88 Q CA 0.472 56.350 55.803 0.125 0.000 0.937 88 Q CB -0.075 28.767 28.738 0.173 0.000 1.025 88 Q HN 0.051 nan 8.270 nan 0.000 0.511 89 V N 2.521 122.460 119.914 0.042 0.000 2.483 89 V HA 0.181 4.301 4.120 0.000 0.000 0.295 89 V C -0.466 175.627 176.094 -0.001 0.000 1.035 89 V CA -0.904 61.408 62.300 0.021 0.000 0.896 89 V CB 1.735 33.563 31.823 0.007 0.000 0.986 89 V HN 0.063 nan 8.190 nan 0.000 0.447 90 D N 3.934 124.330 120.400 -0.007 0.000 2.435 90 D HA 0.151 4.791 4.640 0.000 0.000 0.230 90 D C 0.845 177.128 176.300 -0.028 0.000 1.215 90 D CA -0.286 53.703 54.000 -0.019 0.000 0.947 90 D CB 1.079 41.868 40.800 -0.019 0.000 1.048 90 D HN 0.254 nan 8.370 nan 0.000 0.512 91 L N 3.264 124.468 121.223 -0.033 0.000 2.012 91 L HA -0.156 4.184 4.340 0.000 0.000 0.210 91 L C 1.948 178.794 176.870 -0.040 0.000 1.073 91 L CA 1.556 56.370 54.840 -0.043 0.000 0.748 91 L CB -0.925 41.107 42.059 -0.045 0.000 0.891 91 L HN 0.421 nan 8.230 nan 0.000 0.431 92 D N -1.039 119.339 120.400 -0.036 0.000 2.144 92 D HA -0.134 4.506 4.640 0.000 0.000 0.200 92 D C 2.154 178.433 176.300 -0.035 0.000 0.978 92 D CA 1.168 55.146 54.000 -0.037 0.000 0.833 92 D CB 0.155 40.934 40.800 -0.034 0.000 0.961 92 D HN 0.265 nan 8.370 nan 0.000 0.470 93 A N 0.516 123.317 122.820 -0.032 0.000 1.877 93 A HA 0.018 4.338 4.320 0.000 0.000 0.216 93 A C 2.378 179.943 177.584 -0.032 0.000 1.186 93 A CA 2.182 54.201 52.037 -0.030 0.000 0.620 93 A CB -1.139 17.845 19.000 -0.027 0.000 0.822 93 A HN 0.307 nan 8.150 nan 0.000 0.443 94 A N -0.140 122.658 122.820 -0.036 0.000 1.902 94 A HA 0.136 4.457 4.320 0.000 0.000 0.217 94 A C 2.521 180.097 177.584 -0.015 0.000 1.181 94 A CA 2.225 54.236 52.037 -0.042 0.000 0.623 94 A CB -1.074 17.887 19.000 -0.065 0.000 0.818 94 A HN 1.085 nan 8.150 nan 0.000 0.443 95 A N -0.167 122.651 122.820 -0.003 0.000 1.883 95 A HA -0.173 4.147 4.320 0.000 0.000 0.217 95 A C 2.038 179.609 177.584 -0.021 0.000 1.186 95 A CA 1.853 53.901 52.037 0.019 0.000 0.624 95 A CB -0.414 18.560 19.000 -0.043 0.000 0.822 95 A HN 0.356 nan 8.150 nan 0.000 0.444 96 K N -0.193 120.185 120.400 -0.037 0.000 2.218 96 K HA -0.114 4.207 4.320 0.000 0.000 0.205 96 K C 1.618 178.200 176.600 -0.029 0.000 1.046 96 K CA 1.249 57.512 56.287 -0.041 0.000 0.933 96 K CB -0.278 32.200 32.500 -0.035 0.000 0.728 96 K HN 0.506 nan 8.250 nan 0.000 0.454 97 R N -0.332 120.157 120.500 -0.019 0.000 2.359 97 R HA 0.066 4.406 4.340 0.000 0.000 0.231 97 R C 0.475 176.776 176.300 0.001 0.000 0.913 97 R CA 0.442 56.530 56.100 -0.020 0.000 1.075 97 R CB 0.336 30.615 30.300 -0.035 0.000 1.087 97 R HN 0.300 nan 8.270 nan 0.000 0.515 98 G N 2.004 110.838 108.800 0.058 0.000 2.246 98 G HA2 -0.255 3.705 3.960 0.000 0.000 0.273 98 G HA3 -0.255 3.705 3.960 0.000 0.000 0.273 98 G C -0.012 174.958 174.900 0.117 0.000 1.055 98 G CA -0.100 45.113 45.100 0.189 0.000 0.851 98 G HN 0.290 nan 8.290 nan 0.000 0.500 99 I N 1.938 122.526 120.570 0.030 0.000 2.371 99 I HA 0.278 4.448 4.170 0.000 0.000 0.282 99 I C -1.872 174.011 176.117 -0.390 0.000 1.031 99 I CA -2.396 58.779 61.300 -0.208 0.000 1.180 99 I CB 1.819 39.732 38.000 -0.146 0.000 1.336 99 I HN -0.054 nan 8.210 nan 0.000 0.467 100 P HA 0.143 nan 4.420 nan 0.000 0.275 100 P C -0.590 176.246 177.300 -0.774 0.000 1.228 100 P CA -0.164 62.272 63.100 -1.108 0.000 0.786 100 P CB 1.821 32.367 31.700 -1.925 0.000 0.927 101 V N 3.783 123.315 119.914 -0.636 0.000 2.417 101 V HA 0.364 4.484 4.120 0.000 0.000 0.291 101 V C -0.097 175.687 176.094 -0.517 0.000 1.024 101 V CA -0.276 61.782 62.300 -0.403 0.000 0.861 101 V CB 0.508 32.206 31.823 -0.208 0.000 0.985 101 V HN 0.361 nan 8.190 nan 0.000 0.436 102 F N 4.705 124.554 119.950 -0.168 0.000 2.480 102 F HA 0.611 5.138 4.527 0.000 0.000 0.329 102 F C 0.511 176.206 175.800 -0.175 0.000 1.091 102 F CA -0.585 57.306 58.000 -0.181 0.000 0.972 102 F CB 1.863 40.747 39.000 -0.192 0.000 1.150 102 F HN 0.651 nan 8.300 nan 0.000 0.467 103 N N 1.186 119.889 118.700 0.005 0.000 3.100 103 N HA 0.693 5.433 4.740 0.000 0.000 0.344 103 N C -1.448 173.969 175.510 -0.155 0.000 1.413 103 N CA -0.964 52.037 53.050 -0.082 0.000 0.752 103 N CB 1.069 39.508 38.487 -0.081 0.000 1.519 103 N HN 0.492 nan 8.380 nan 0.000 0.620 104 A N 0.587 123.306 122.820 -0.167 0.000 2.969 104 A HA 0.395 4.715 4.320 0.000 0.000 0.328 104 A C -1.657 175.788 177.584 -0.231 0.000 1.355 104 A CA -1.325 50.595 52.037 -0.194 0.000 1.018 104 A CB 0.040 18.958 19.000 -0.137 0.000 1.159 104 A HN 0.646 nan 8.150 nan 0.000 0.505 105 P HA -0.073 nan 4.420 nan 0.000 0.226 105 P C 0.577 177.516 177.300 -0.601 0.000 1.153 105 P CA 1.166 63.907 63.100 -0.598 0.000 0.777 105 P CB 0.024 31.160 31.700 -0.940 0.000 0.794 106 F N -1.240 118.606 119.950 -0.173 0.000 2.752 106 F HA 0.192 4.719 4.527 0.000 0.000 0.310 106 F C 2.280 178.012 175.800 -0.114 0.000 1.097 106 F CA -0.241 57.630 58.000 -0.216 0.000 1.238 106 F CB -0.118 38.651 39.000 -0.385 0.000 1.061 106 F HN -0.245 nan 8.300 nan 0.000 0.591 107 S N 0.255 115.990 115.700 0.057 0.000 2.442 107 S HA -0.122 4.349 4.470 0.000 0.000 0.236 107 S C 1.426 176.043 174.600 0.028 0.000 1.007 107 S CA 0.948 59.167 58.200 0.032 0.000 0.965 107 S CB -0.264 62.935 63.200 -0.002 0.000 0.773 107 S HN 0.357 nan 8.310 nan 0.000 0.504 108 N N 0.622 119.339 118.700 0.028 0.000 2.268 108 N HA 0.116 4.856 4.740 0.000 0.000 0.204 108 N C 0.987 176.517 175.510 0.032 0.000 1.124 108 N CA 0.153 53.218 53.050 0.024 0.000 0.838 108 N CB 0.147 38.645 38.487 0.018 0.000 0.994 108 N HN 0.245 nan 8.380 nan 0.000 0.489 109 T N 1.316 115.901 114.554 0.051 0.000 2.624 109 T HA -0.238 4.112 4.350 0.000 0.000 0.268 109 T C 2.043 176.742 174.700 -0.001 0.000 1.041 109 T CA 1.555 63.680 62.100 0.042 0.000 1.159 109 T CB -0.014 68.892 68.868 0.064 0.000 0.863 109 T HN 0.241 nan 8.240 nan 0.000 0.434 110 R N 1.613 122.111 120.500 -0.002 0.000 2.091 110 R HA -0.106 4.234 4.340 0.000 0.000 0.238 110 R C 2.577 178.871 176.300 -0.010 0.000 1.136 110 R CA 2.368 58.459 56.100 -0.016 0.000 0.959 110 R CB -0.852 29.441 30.300 -0.012 0.000 0.856 110 R HN 0.524 nan 8.270 nan 0.000 0.437 111 S N -0.887 114.814 115.700 0.002 0.000 2.383 111 S HA -0.085 4.385 4.470 0.000 0.000 0.227 111 S C 2.056 176.663 174.600 0.011 0.000 1.026 111 S CA 1.216 59.420 58.200 0.006 0.000 0.981 111 S CB -0.620 62.586 63.200 0.010 0.000 0.818 111 S HN 0.125 nan 8.310 nan 0.000 0.472 112 V N 2.540 122.463 119.914 0.015 0.000 2.358 112 V HA -0.079 4.041 4.120 0.000 0.000 0.246 112 V C 3.135 179.242 176.094 0.023 0.000 1.047 112 V CA 1.542 63.863 62.300 0.036 0.000 1.035 112 V CB -1.534 30.322 31.823 0.054 0.000 0.658 112 V HN 0.659 nan 8.190 nan 0.000 0.452 113 A N -0.282 122.520 122.820 -0.030 0.000 1.877 113 A HA -0.250 4.070 4.320 0.000 0.000 0.216 113 A C 2.200 179.782 177.584 -0.003 0.000 1.186 113 A CA 1.923 53.931 52.037 -0.049 0.000 0.620 113 A CB -0.501 18.450 19.000 -0.080 0.000 0.822 113 A HN 0.597 nan 8.150 nan 0.000 0.443 114 E N -0.831 119.368 120.200 -0.001 0.000 2.110 114 E HA -0.192 4.159 4.350 0.000 0.000 0.193 114 E C 1.950 178.561 176.600 0.019 0.000 0.988 114 E CA 1.197 57.601 56.400 0.007 0.000 0.804 114 E CB -0.250 29.452 29.700 0.004 0.000 0.745 114 E HN 0.520 nan 8.360 nan 0.000 0.458 115 L N 0.646 121.884 121.223 0.025 0.000 2.017 115 L HA -0.162 4.178 4.340 0.000 0.000 0.208 115 L C 2.204 179.100 176.870 0.044 0.000 1.073 115 L CA 1.429 56.287 54.840 0.031 0.000 0.745 115 L CB -0.421 41.658 42.059 0.033 0.000 0.894 115 L HN -0.070 nan 8.230 nan 0.000 0.432 116 V N -0.041 119.913 119.914 0.068 0.000 2.343 116 V HA -0.300 3.820 4.120 0.000 0.000 0.247 116 V C 2.577 178.708 176.094 0.061 0.000 1.051 116 V CA 1.730 64.082 62.300 0.087 0.000 1.036 116 V CB -0.618 31.299 31.823 0.156 0.000 0.654 116 V HN 0.397 nan 8.190 nan 0.000 0.451 117 I N 0.966 121.565 120.570 0.048 0.000 2.163 117 I HA -0.187 3.983 4.170 0.000 0.000 0.243 117 I C 2.642 178.777 176.117 0.031 0.000 1.085 117 I CA 2.125 63.447 61.300 0.036 0.000 1.347 117 I CB -1.857 36.157 38.000 0.024 0.000 1.044 117 I HN 0.404 nan 8.210 nan 0.000 0.408 118 G N 0.457 109.273 108.800 0.027 0.000 2.418 118 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 118 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 118 G C 1.574 176.490 174.900 0.027 0.000 1.158 118 G CA 0.510 45.624 45.100 0.024 0.000 0.771 118 G HN 0.451 nan 8.290 nan 0.000 0.545 119 E N 0.229 120.446 120.200 0.029 0.000 2.047 119 E HA -0.117 4.233 4.350 0.000 0.000 0.191 119 E C 2.524 179.142 176.600 0.029 0.000 0.987 119 E CA 1.250 57.666 56.400 0.028 0.000 0.799 119 E CB -0.261 29.456 29.700 0.028 0.000 0.752 119 E HN 0.524 nan 8.360 nan 0.000 0.449 120 L N -0.401 120.841 121.223 0.032 0.000 2.093 120 L HA -0.102 4.238 4.340 0.000 0.000 0.208 120 L C 2.108 178.998 176.870 0.034 0.000 1.085 120 L CA 1.530 56.388 54.840 0.030 0.000 0.755 120 L CB -0.749 41.331 42.059 0.035 0.000 0.904 120 L HN 0.013 nan 8.230 nan 0.000 0.435 121 L N -0.622 120.622 121.223 0.034 0.000 2.012 121 L HA -0.193 4.147 4.340 0.000 0.000 0.210 121 L C 2.712 179.609 176.870 0.044 0.000 1.073 121 L CA 1.481 56.343 54.840 0.037 0.000 0.748 121 L CB -0.564 41.513 42.059 0.030 0.000 0.891 121 L HN 0.362 nan 8.230 nan 0.000 0.431 122 L N -0.927 120.319 121.223 0.039 0.000 2.072 122 L HA -0.184 4.156 4.340 0.000 0.000 0.205 122 L C 2.531 179.430 176.870 0.049 0.000 1.079 122 L CA 0.952 55.817 54.840 0.042 0.000 0.752 122 L CB -0.463 41.617 42.059 0.035 0.000 0.906 122 L HN 0.276 nan 8.230 nan 0.000 0.436 123 L N -0.507 120.741 121.223 0.042 0.000 2.042 123 L HA -0.267 4.073 4.340 0.000 0.000 0.210 123 L C 2.588 179.493 176.870 0.059 0.000 1.076 123 L CA 0.873 55.737 54.840 0.040 0.000 0.749 123 L CB -0.429 41.643 42.059 0.021 0.000 0.893 123 L HN 0.239 nan 8.230 nan 0.000 0.432 124 L N -0.318 120.944 121.223 0.065 0.000 2.127 124 L HA -0.184 4.156 4.340 0.000 0.000 0.211 124 L C 2.500 179.494 176.870 0.207 0.000 1.089 124 L CA 1.708 56.614 54.840 0.110 0.000 0.757 124 L CB -0.754 41.364 42.059 0.098 0.000 0.899 124 L HN 0.192 nan 8.230 nan 0.000 0.434 125 R N -0.681 119.899 120.500 0.134 0.000 2.317 125 R HA 0.251 4.591 4.340 0.000 0.000 0.208 125 R C 1.223 177.577 176.300 0.091 0.000 0.914 125 R CA 0.694 56.860 56.100 0.110 0.000 1.060 125 R CB -0.451 29.887 30.300 0.064 0.000 1.015 125 R HN 0.398 nan 8.270 nan 0.000 0.498 126 G N 0.783 109.641 108.800 0.097 0.000 2.160 126 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 126 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 126 G C 0.900 175.837 174.900 0.061 0.000 1.008 126 G CA 0.450 45.598 45.100 0.079 0.000 0.724 126 G HN 0.206 nan 8.290 nan 0.000 0.514 127 V N 0.568 120.515 119.914 0.056 0.000 2.343 127 V HA -0.124 3.997 4.120 0.000 0.000 0.247 127 V C 0.925 177.051 176.094 0.052 0.000 1.051 127 V CA 2.584 64.914 62.300 0.050 0.000 1.036 127 V CB -0.890 30.960 31.823 0.045 0.000 0.654 127 V HN 0.392 nan 8.190 nan 0.000 0.451 128 P HA -0.204 nan 4.420 nan 0.000 0.216 128 P C 1.692 179.024 177.300 0.052 0.000 1.153 128 P CA 1.742 64.869 63.100 0.045 0.000 0.858 128 P CB 0.112 31.837 31.700 0.042 0.000 0.789 129 E N -0.369 119.866 120.200 0.058 0.000 2.046 129 E HA -0.138 4.212 4.350 0.000 0.000 0.190 129 E C 1.976 178.612 176.600 0.060 0.000 0.982 129 E CA 1.218 57.655 56.400 0.062 0.000 0.800 129 E CB -0.746 28.994 29.700 0.067 0.000 0.756 129 E HN 0.032 nan 8.360 nan 0.000 0.449 130 A N 1.389 124.244 122.820 0.057 0.000 1.933 130 A HA -0.241 4.079 4.320 0.000 0.000 0.218 130 A C 2.125 179.752 177.584 0.071 0.000 1.175 130 A CA 1.671 53.740 52.037 0.054 0.000 0.628 130 A CB -0.925 18.102 19.000 0.044 0.000 0.814 130 A HN 0.486 nan 8.150 nan 0.000 0.444 131 N N 0.275 119.027 118.700 0.086 0.000 2.135 131 N HA -0.114 4.627 4.740 0.000 0.000 0.186 131 N C 1.976 177.603 175.510 0.195 0.000 1.027 131 N CA 1.371 54.507 53.050 0.143 0.000 0.849 131 N CB -0.228 38.329 38.487 0.118 0.000 1.002 131 N HN 0.342 nan 8.380 nan 0.000 0.425 132 A N 1.496 124.379 122.820 0.104 0.000 1.908 132 A HA -0.148 4.172 4.320 0.000 0.000 0.218 132 A C 2.194 179.841 177.584 0.104 0.000 1.181 132 A CA 1.430 53.515 52.037 0.080 0.000 0.627 132 A CB -0.415 18.610 19.000 0.043 0.000 0.818 132 A HN 0.391 nan 8.150 nan 0.000 0.445 133 K N -0.284 120.166 120.400 0.083 0.000 2.057 133 K HA 0.013 4.333 4.320 0.000 0.000 0.206 133 K C 2.308 178.947 176.600 0.066 0.000 1.050 133 K CA 1.018 57.343 56.287 0.064 0.000 0.935 133 K CB -0.342 32.186 32.500 0.047 0.000 0.715 133 K HN 0.423 nan 8.250 nan 0.000 0.439 134 A N 1.223 124.087 122.820 0.073 0.000 1.908 134 A HA -0.209 4.111 4.320 0.000 0.000 0.218 134 A C 1.655 179.233 177.584 -0.011 0.000 1.181 134 A CA 1.638 53.688 52.037 0.022 0.000 0.627 134 A CB -0.769 18.234 19.000 0.006 0.000 0.818 134 A HN 0.313 nan 8.150 nan 0.000 0.445 135 H N -0.922 118.154 119.070 0.011 0.000 2.521 135 H HA 0.078 4.634 4.556 0.000 0.000 0.286 135 H C 1.890 177.223 175.328 0.008 0.000 1.034 135 H CA 1.180 57.234 56.048 0.010 0.000 1.278 135 H CB 0.073 29.841 29.762 0.011 0.000 1.386 135 H HN 0.419 nan 8.280 nan 0.000 0.567 136 R N -0.808 119.756 120.500 0.107 0.000 2.334 136 R HA 0.156 4.496 4.340 0.000 0.000 0.216 136 R C 1.069 177.388 176.300 0.032 0.000 0.905 136 R CA 0.585 56.722 56.100 0.062 0.000 1.064 136 R CB 0.811 31.141 30.300 0.051 0.000 1.046 136 R HN 0.459 nan 8.270 nan 0.000 0.508 137 G N 0.844 109.655 108.800 0.018 0.000 2.299 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 137 G C 0.363 175.266 174.900 0.006 0.000 1.027 137 G CA 0.058 45.160 45.100 0.003 0.000 0.619 137 G HN 0.140 nan 8.290 nan 0.000 0.513 138 V N 2.514 122.437 119.914 0.015 0.000 2.617 138 V HA 0.432 4.552 4.120 0.000 0.000 0.304 138 V C 1.644 177.746 176.094 0.013 0.000 1.040 138 V CA 0.572 62.880 62.300 0.014 0.000 1.149 138 V CB 0.757 32.591 31.823 0.019 0.000 0.914 138 V HN 0.881 nan 8.190 nan 0.000 0.487 139 G N 4.948 113.754 108.800 0.009 0.000 2.527 139 G HA2 0.179 4.139 3.960 0.000 0.000 0.248 139 G HA3 0.179 4.139 3.960 0.000 0.000 0.248 139 G C 0.330 175.238 174.900 0.012 0.000 1.231 139 G CA -0.630 44.474 45.100 0.007 0.000 0.838 139 G HN 0.883 nan 8.290 nan 0.000 0.570 147 F N 0.883 120.837 119.950 0.007 0.000 2.631 147 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 147 F C 0.303 176.106 175.800 0.006 0.000 1.097 147 F CA -0.797 57.207 58.000 0.007 0.000 0.952 147 F CB 1.394 40.398 39.000 0.007 0.000 1.307 147 F HN 0.474 nan 8.300 nan 0.000 0.450 148 E N 0.284 120.592 120.200 0.179 0.000 2.349 148 E HA 0.511 4.861 4.350 0.000 0.000 0.262 148 E C 0.200 176.861 176.600 0.101 0.000 1.088 148 E CA -0.030 56.431 56.400 0.101 0.000 0.899 148 E CB 1.447 31.185 29.700 0.063 0.000 1.044 148 E HN 0.733 nan 8.360 nan 0.000 0.420 149 A N 2.680 125.532 122.820 0.053 0.000 1.984 149 A HA -0.013 4.307 4.320 0.000 0.000 0.214 149 A C 1.207 178.786 177.584 -0.008 0.000 1.173 149 A CA 0.172 52.226 52.037 0.028 0.000 0.673 149 A CB -0.040 18.970 19.000 0.016 0.000 0.830 149 A HN 0.590 nan 8.150 nan 0.000 0.453 150 R N 0.068 120.558 120.500 -0.017 0.000 2.494 150 R HA 0.210 4.550 4.340 0.000 0.000 0.291 150 R C 1.137 177.400 176.300 -0.061 0.000 0.953 150 R CA 1.136 57.200 56.100 -0.059 0.000 1.098 150 R CB -0.320 29.964 30.300 -0.027 0.000 0.911 150 R HN 0.902 nan 8.270 nan 0.000 0.407 151 G N 2.916 111.602 108.800 -0.192 0.000 2.179 151 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 151 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 151 G C -0.186 174.743 174.900 0.049 0.000 0.977 151 G CA 0.319 45.357 45.100 -0.104 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.533 152 K N 0.550 120.947 120.400 -0.006 0.000 2.098 152 K HA 0.479 4.799 4.320 0.000 0.000 0.257 152 K C 0.443 177.126 176.600 0.138 0.000 0.999 152 K CA -0.363 55.970 56.287 0.077 0.000 0.924 152 K CB 0.897 33.418 32.500 0.035 0.000 1.028 152 K HN 0.276 nan 8.250 nan 0.000 0.466 153 K N 1.675 122.181 120.400 0.178 0.000 2.211 153 K HA 0.257 4.577 4.320 0.000 0.000 0.275 153 K C -0.416 176.293 176.600 0.180 0.000 1.024 153 K CA -0.798 55.642 56.287 0.255 0.000 0.887 153 K CB 0.885 33.509 32.500 0.206 0.000 1.084 153 K HN 0.204 nan 8.250 nan 0.000 0.463 154 L N 2.001 123.357 121.223 0.221 0.000 2.272 154 L HA 0.457 4.798 4.340 0.000 0.000 0.289 154 L C -0.242 176.768 176.870 0.233 0.000 1.032 154 L CA 0.119 55.064 54.840 0.176 0.000 0.810 154 L CB 1.374 43.520 42.059 0.146 0.000 1.205 154 L HN 0.655 nan 8.230 nan 0.000 0.422 155 G N 6.611 115.520 108.800 0.183 0.000 2.384 155 G HA2 0.561 4.521 3.960 0.000 0.000 0.316 155 G HA3 0.561 4.521 3.960 0.000 0.000 0.316 155 G C -0.698 174.331 174.900 0.216 0.000 1.160 155 G CA -0.448 44.773 45.100 0.202 0.000 0.936 155 G HN 0.625 nan 8.290 nan 0.000 0.455 156 I N 2.800 123.546 120.570 0.294 0.000 2.354 156 I HA 0.324 4.495 4.170 0.000 0.000 0.292 156 I C -0.240 176.090 176.117 0.356 0.000 0.989 156 I CA -0.584 60.912 61.300 0.327 0.000 1.188 156 I CB 1.926 40.157 38.000 0.385 0.000 1.342 156 I HN 0.238 nan 8.210 nan 0.000 0.457 157 I N 5.904 126.650 120.570 0.292 0.000 2.330 157 I HA 0.465 4.635 4.170 0.000 0.000 0.286 157 I C 0.395 176.686 176.117 0.289 0.000 1.025 157 I CA -0.190 61.299 61.300 0.315 0.000 1.197 157 I CB 1.215 39.353 38.000 0.229 0.000 1.358 157 I HN 0.855 nan 8.210 nan 0.000 0.467 158 G N 5.037 114.016 108.800 0.299 0.000 2.826 158 G HA2 -0.265 3.695 3.960 0.000 0.000 0.623 158 G HA3 -0.265 3.695 3.960 0.000 0.000 0.623 158 G C -0.887 174.140 174.900 0.212 0.000 1.127 158 G CA -0.780 44.456 45.100 0.227 0.000 1.165 158 G HN 0.649 nan 8.290 nan 0.000 0.504 159 Y N 2.819 123.097 120.300 -0.037 0.000 2.812 159 Y HA 0.506 5.056 4.550 0.000 0.000 0.354 159 Y C 1.134 176.893 175.900 -0.236 0.000 1.276 159 Y CA 0.413 58.359 58.100 -0.256 0.000 1.639 159 Y CB -0.094 37.907 38.460 -0.765 0.000 1.741 159 Y HN 0.664 nan 8.280 nan 0.000 0.479 160 G N 0.316 108.964 108.800 -0.252 0.000 3.194 160 G HA2 0.032 3.992 3.960 0.000 0.000 0.160 160 G HA3 0.032 3.992 3.960 0.000 0.000 0.160 160 G C 0.120 174.788 174.900 -0.388 0.000 1.267 160 G CA -0.235 44.706 45.100 -0.264 0.000 0.962 160 G HN 0.527 nan 8.290 nan 0.000 0.612 161 H N -0.464 118.405 119.070 -0.335 0.000 2.319 161 H HA -0.015 4.541 4.556 0.000 0.000 0.299 161 H C 2.504 177.656 175.328 -0.293 0.000 1.092 161 H CA 2.003 57.837 56.048 -0.355 0.000 1.302 161 H CB -0.099 29.417 29.762 -0.409 0.000 1.373 161 H HN 0.229 nan 8.280 nan 0.000 0.497 162 I N -0.534 119.965 120.570 -0.118 0.000 2.277 162 I HA -0.109 4.061 4.170 0.000 0.000 0.243 162 I C 2.746 178.636 176.117 -0.379 0.000 1.094 162 I CA 0.989 62.135 61.300 -0.257 0.000 1.393 162 I CB -0.549 37.248 38.000 -0.339 0.000 1.078 162 I HN 0.349 nan 8.210 nan 0.000 0.417 163 G N 1.148 109.740 108.800 -0.348 0.000 2.476 163 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 163 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 163 G C 1.773 176.426 174.900 -0.411 0.000 1.164 163 G CA 1.842 46.784 45.100 -0.264 0.000 0.768 163 G HN 0.455 nan 8.290 nan 0.000 0.560 164 T N -1.037 113.044 114.554 -0.789 0.000 2.708 164 T HA -0.146 4.204 4.350 0.000 0.000 0.266 164 T C 2.258 176.767 174.700 -0.319 0.000 1.037 164 T CA 1.721 63.349 62.100 -0.786 0.000 1.146 164 T CB -0.429 67.956 68.868 -0.806 0.000 0.865 164 T HN 0.422 nan 8.240 nan 0.000 0.435 165 Q N 0.392 120.032 119.800 -0.266 0.000 2.119 165 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 165 Q C 2.393 178.328 176.000 -0.109 0.000 0.972 165 Q CA 1.178 56.886 55.803 -0.157 0.000 0.847 165 Q CB -0.370 28.286 28.738 -0.136 0.000 0.903 165 Q HN 0.437 nan 8.270 nan 0.000 0.433 166 L N 0.614 121.761 121.223 -0.126 0.000 2.046 166 L HA -0.052 4.288 4.340 0.000 0.000 0.208 166 L C 2.097 178.970 176.870 0.005 0.000 1.077 166 L CA 2.265 57.069 54.840 -0.059 0.000 0.747 166 L CB -0.996 41.020 42.059 -0.071 0.000 0.896 166 L HN 0.147 nan 8.230 nan 0.000 0.432 167 G N -0.165 108.655 108.800 0.033 0.000 2.440 167 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 167 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 167 G C 1.628 176.560 174.900 0.053 0.000 1.154 167 G CA 1.253 46.416 45.100 0.104 0.000 0.767 167 G HN 0.494 nan 8.290 nan 0.000 0.552 168 I N 0.360 120.938 120.570 0.014 0.000 2.142 168 I HA -0.147 4.023 4.170 0.000 0.000 0.240 168 I C 2.744 178.859 176.117 -0.003 0.000 1.078 168 I CA 0.780 62.080 61.300 -0.000 0.000 1.343 168 I CB -0.261 37.723 38.000 -0.026 0.000 1.046 168 I HN 0.130 nan 8.210 nan 0.000 0.405 169 L N 0.515 121.733 121.223 -0.009 0.000 2.046 169 L HA -0.215 4.125 4.340 0.000 0.000 0.208 169 L C 2.880 179.750 176.870 -0.000 0.000 1.077 169 L CA 1.403 56.239 54.840 -0.006 0.000 0.747 169 L CB -0.867 41.187 42.059 -0.008 0.000 0.896 169 L HN 0.256 nan 8.230 nan 0.000 0.432 170 A N -0.079 122.747 122.820 0.011 0.000 1.902 170 A HA -0.221 4.099 4.320 0.000 0.000 0.217 170 A C 2.182 179.758 177.584 -0.013 0.000 1.181 170 A CA 1.674 53.718 52.037 0.011 0.000 0.623 170 A CB -0.447 18.576 19.000 0.039 0.000 0.818 170 A HN 0.460 nan 8.150 nan 0.000 0.443 171 E N -0.183 120.014 120.200 -0.006 0.000 2.153 171 E HA -0.105 4.245 4.350 0.000 0.000 0.194 171 E C 2.135 178.717 176.600 -0.030 0.000 0.988 171 E CA 1.143 57.529 56.400 -0.022 0.000 0.811 171 E CB -0.147 29.554 29.700 0.002 0.000 0.746 171 E HN 0.559 nan 8.360 nan 0.000 0.466 172 S N 0.721 116.410 115.700 -0.018 0.000 2.447 172 S HA -0.036 4.434 4.470 0.000 0.000 0.233 172 S C 1.656 176.241 174.600 -0.024 0.000 1.006 172 S CA 0.591 58.780 58.200 -0.018 0.000 0.957 172 S CB 0.041 63.234 63.200 -0.011 0.000 0.773 172 S HN 0.201 nan 8.310 nan 0.000 0.507 173 L N 1.034 122.239 121.223 -0.030 0.000 2.611 173 L HA 0.260 4.600 4.340 0.000 0.000 0.229 173 L C 1.167 177.998 176.870 -0.064 0.000 1.137 173 L CA -0.108 54.712 54.840 -0.034 0.000 0.901 173 L CB -0.672 41.374 42.059 -0.021 0.000 1.098 173 L HN 0.416 nan 8.230 nan 0.000 0.456 177 V N 4.350 124.278 119.914 0.025 0.000 2.394 177 V HA 0.464 4.584 4.120 0.000 0.000 0.282 177 V C -0.856 175.104 176.094 -0.222 0.000 1.031 177 V CA -0.705 61.607 62.300 0.020 0.000 0.881 177 V CB 0.699 32.565 31.823 0.072 0.000 0.982 177 V HN 0.577 nan 8.190 nan 0.000 0.451 178 Y N 4.939 125.320 120.300 0.136 0.000 2.536 178 Y HA 0.812 5.362 4.550 0.000 0.000 0.347 178 Y C -0.224 175.767 175.900 0.153 0.000 1.000 178 Y CA -1.077 57.056 58.100 0.056 0.000 1.051 178 Y CB 2.143 40.608 38.460 0.009 0.000 1.259 178 Y HN 0.672 nan 8.280 nan 0.000 0.468 179 F N -0.141 119.866 119.950 0.095 0.000 2.662 179 F HA 0.725 5.252 4.527 0.000 0.000 0.312 179 F C -2.157 173.724 175.800 0.135 0.000 1.113 179 F CA -1.778 56.270 58.000 0.080 0.000 0.951 179 F CB 1.575 40.521 39.000 -0.091 0.000 1.344 179 F HN 0.405 nan 8.300 nan 0.000 0.462 180 Y N 1.350 121.826 120.300 0.293 0.000 2.425 180 Y HA 0.656 5.207 4.550 0.000 0.000 0.344 180 Y C -1.628 174.442 175.900 0.285 0.000 0.969 180 Y CA -0.641 57.564 58.100 0.176 0.000 1.052 180 Y CB 1.549 40.073 38.460 0.108 0.000 1.215 180 Y HN 0.926 nan 8.280 nan 0.000 0.451 181 D N 4.240 124.313 120.400 -0.545 0.000 2.615 181 D HA 0.217 4.857 4.640 0.000 0.000 0.267 181 D C 0.312 176.273 176.300 -0.565 0.000 1.236 181 D CA -0.416 53.382 54.000 -0.337 0.000 0.839 181 D CB 1.840 42.671 40.800 0.053 0.000 1.380 181 D HN 0.740 nan 8.370 nan 0.000 0.433 182 I N -1.164 119.246 120.570 -0.266 0.000 3.684 182 I HA 0.231 4.401 4.170 0.000 0.000 0.304 182 I C 0.476 176.535 176.117 -0.096 0.000 1.278 182 I CA 0.162 61.356 61.300 -0.177 0.000 1.272 182 I CB -0.106 37.868 38.000 -0.044 0.000 1.029 182 I HN 0.244 nan 8.210 nan 0.000 0.458 183 E N 1.111 121.268 120.200 -0.071 0.000 2.413 183 E HA 0.279 4.629 4.350 0.000 0.000 0.277 183 E C -1.162 175.444 176.600 0.009 0.000 0.958 183 E CA -0.905 55.482 56.400 -0.022 0.000 0.779 183 E CB 0.967 30.670 29.700 0.005 0.000 1.278 183 E HN 0.164 nan 8.360 nan 0.000 0.456 184 N N 1.450 120.162 118.700 0.019 0.000 2.492 184 N HA 0.027 4.767 4.740 0.000 0.000 0.260 184 N C -1.004 174.566 175.510 0.099 0.000 1.215 184 N CA 0.237 53.318 53.050 0.052 0.000 0.923 184 N CB 0.525 39.029 38.487 0.028 0.000 1.092 184 N HN 0.315 nan 8.380 nan 0.000 0.448 185 K N 3.246 123.759 120.400 0.188 0.000 2.371 185 K HA 0.290 4.610 4.320 0.000 0.000 0.251 185 K C -0.433 176.287 176.600 0.200 0.000 0.934 185 K CA -0.730 55.670 56.287 0.188 0.000 0.798 185 K CB 2.114 34.755 32.500 0.234 0.000 1.204 185 K HN 0.551 nan 8.250 nan 0.000 0.427 186 L N 5.345 126.643 121.223 0.126 0.000 2.418 186 L HA 0.174 4.514 4.340 0.000 0.000 0.274 186 L C -1.859 175.111 176.870 0.168 0.000 1.135 186 L CA -1.174 53.732 54.840 0.109 0.000 0.870 186 L CB 0.799 42.889 42.059 0.051 0.000 1.154 186 L HN 0.319 nan 8.230 nan 0.000 0.462 187 P HA 0.187 nan 4.420 nan 0.000 0.277 187 P C -1.145 176.245 177.300 0.150 0.000 1.240 187 P CA -0.600 62.614 63.100 0.190 0.000 0.798 187 P CB 1.522 33.324 31.700 0.170 0.000 0.979 188 L N 1.564 122.906 121.223 0.197 0.000 2.322 188 L HA 0.413 4.753 4.340 0.000 0.000 0.279 188 L C 1.523 178.446 176.870 0.087 0.000 1.036 188 L CA 0.703 55.605 54.840 0.102 0.000 0.807 188 L CB 0.514 42.611 42.059 0.063 0.000 1.226 188 L HN 0.859 nan 8.230 nan 0.000 0.433 189 G N 4.125 112.952 108.800 0.046 0.000 2.596 189 G HA2 -0.353 3.607 3.960 0.000 0.000 0.295 189 G HA3 -0.353 3.607 3.960 0.000 0.000 0.295 189 G C 0.589 175.507 174.900 0.030 0.000 1.240 189 G CA 0.352 45.473 45.100 0.034 0.000 0.985 189 G HN 0.658 nan 8.290 nan 0.000 0.555 190 N N 2.056 120.769 118.700 0.022 0.000 2.268 190 N HA 0.459 5.199 4.740 0.000 0.000 0.204 190 N C 0.920 176.404 175.510 -0.044 0.000 1.124 190 N CA 0.815 53.863 53.050 -0.003 0.000 0.838 190 N CB 0.213 38.706 38.487 0.010 0.000 0.994 190 N HN 0.972 nan 8.380 nan 0.000 0.489 191 A N 0.367 123.187 122.820 -0.001 0.000 2.540 191 A HA 0.294 4.614 4.320 0.000 0.000 0.239 191 A C 0.318 177.867 177.584 -0.059 0.000 1.061 191 A CA 0.477 52.509 52.037 -0.008 0.000 0.758 191 A CB 0.136 19.189 19.000 0.089 0.000 0.991 191 A HN 0.115 nan 8.150 nan 0.000 0.502 192 T N 2.711 117.122 114.554 -0.239 0.000 2.812 192 T HA 0.405 4.755 4.350 0.000 0.000 0.282 192 T C -0.154 174.167 174.700 -0.633 0.000 0.990 192 T CA -0.287 61.622 62.100 -0.319 0.000 0.960 192 T CB 1.249 69.941 68.868 -0.293 0.000 0.948 192 T HN 0.770 nan 8.240 nan 0.000 0.438 193 Q N 2.337 121.612 119.800 -0.875 0.000 2.327 193 Q HA 0.506 4.847 4.340 0.000 0.000 0.254 193 Q C -1.145 174.563 176.000 -0.485 0.000 0.952 193 Q CA -0.403 54.636 55.803 -1.275 0.000 0.884 193 Q CB 0.672 28.819 28.738 -0.985 0.000 1.224 193 Q HN 0.446 nan 8.270 nan 0.000 0.422 194 V N 4.664 124.378 119.914 -0.333 0.000 2.448 194 V HA 0.083 4.203 4.120 0.000 0.000 0.295 194 V C 0.512 176.609 176.094 0.005 0.000 1.025 194 V CA -0.679 61.577 62.300 -0.073 0.000 0.859 194 V CB 1.590 33.423 31.823 0.017 0.000 0.988 194 V HN 0.901 nan 8.190 nan 0.000 0.431 195 Q N 1.941 121.732 119.800 -0.015 0.000 2.079 195 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 195 Q C 0.238 176.206 176.000 -0.052 0.000 0.974 195 Q CA 1.490 57.241 55.803 -0.086 0.000 0.840 195 Q CB -0.050 28.559 28.738 -0.214 0.000 0.898 195 Q HN 0.816 nan 8.270 nan 0.000 0.430 196 H N -0.225 118.911 119.070 0.111 0.000 2.467 196 H HA 0.101 4.657 4.556 0.000 0.000 0.326 196 H C 0.844 176.117 175.328 -0.091 0.000 1.094 196 H CA -0.524 55.556 56.048 0.053 0.000 1.253 196 H CB 1.429 31.189 29.762 -0.004 0.000 1.439 196 H HN -0.055 nan 8.280 nan 0.000 0.479 197 L N 2.400 123.441 121.223 -0.303 0.000 2.043 197 L HA -0.235 4.105 4.340 0.000 0.000 0.212 197 L C 2.125 178.862 176.870 -0.222 0.000 1.075 197 L CA 2.208 56.687 54.840 -0.602 0.000 0.752 197 L CB -0.787 40.752 42.059 -0.867 0.000 0.891 197 L HN 0.783 nan 8.230 nan 0.000 0.432 198 S N -1.485 114.144 115.700 -0.119 0.000 2.374 198 S HA -0.231 4.239 4.470 0.000 0.000 0.227 198 S C 1.765 176.326 174.600 -0.064 0.000 1.037 198 S CA 1.378 59.531 58.200 -0.079 0.000 1.024 198 S CB -0.888 62.272 63.200 -0.067 0.000 0.861 198 S HN 0.549 nan 8.310 nan 0.000 0.456 199 D N 1.407 121.784 120.400 -0.037 0.000 2.117 199 D HA 0.015 4.655 4.640 0.000 0.000 0.198 199 D C 1.917 178.178 176.300 -0.065 0.000 0.982 199 D CA 0.919 54.892 54.000 -0.044 0.000 0.828 199 D CB -0.483 40.315 40.800 -0.002 0.000 0.967 199 D HN 0.397 nan 8.370 nan 0.000 0.464 200 L N 0.571 121.766 121.223 -0.048 0.000 2.046 200 L HA -0.107 4.233 4.340 0.000 0.000 0.208 200 L C 2.215 179.056 176.870 -0.048 0.000 1.077 200 L CA 1.213 56.029 54.840 -0.040 0.000 0.747 200 L CB -0.271 41.802 42.059 0.023 0.000 0.896 200 L HN -0.021 nan 8.230 nan 0.000 0.432 201 L N -0.623 120.567 121.223 -0.055 0.000 2.046 201 L HA -0.160 4.180 4.340 0.000 0.000 0.208 201 L C 1.312 178.156 176.870 -0.045 0.000 1.077 201 L CA 0.719 55.533 54.840 -0.043 0.000 0.747 201 L CB -0.875 41.157 42.059 -0.045 0.000 0.896 201 L HN 0.370 nan 8.230 nan 0.000 0.432 205 D N 0.656 121.043 120.400 -0.022 0.000 2.301 205 D HA 0.156 4.796 4.640 0.000 0.000 0.206 205 D C 0.175 176.440 176.300 -0.059 0.000 0.979 205 D CA 1.025 54.987 54.000 -0.064 0.000 0.874 205 D CB 0.621 41.388 40.800 -0.055 0.000 0.968 205 D HN 0.250 nan 8.370 nan 0.000 0.510 206 V N 1.330 121.237 119.914 -0.012 0.000 2.733 206 V HA 0.276 4.396 4.120 0.000 0.000 0.306 206 V C -0.405 175.707 176.094 0.030 0.000 1.084 206 V CA -0.800 61.500 62.300 -0.000 0.000 0.905 206 V CB 2.919 34.754 31.823 0.019 0.000 1.010 206 V HN -0.287 nan 8.190 nan 0.000 0.424 207 V N 3.111 123.034 119.914 0.016 0.000 2.448 207 V HA 0.647 4.767 4.120 0.000 0.000 0.295 207 V C -0.036 176.074 176.094 0.026 0.000 1.025 207 V CA -0.263 62.058 62.300 0.035 0.000 0.859 207 V CB 1.988 33.820 31.823 0.015 0.000 0.988 207 V HN 0.857 nan 8.190 nan 0.000 0.431 208 S N 5.274 121.004 115.700 0.051 0.000 2.502 208 S HA 0.739 5.209 4.470 0.000 0.000 0.304 208 S C -0.867 173.663 174.600 -0.117 0.000 1.097 208 S CA -0.555 57.633 58.200 -0.019 0.000 1.045 208 S CB 0.815 64.078 63.200 0.105 0.000 1.019 208 S HN 0.561 nan 8.310 nan 0.000 0.481 209 L N 5.742 126.793 121.223 -0.287 0.000 2.275 209 L HA 0.540 4.880 4.340 0.000 0.000 0.288 209 L C -0.171 176.384 176.870 -0.525 0.000 1.046 209 L CA -0.480 54.213 54.840 -0.245 0.000 0.805 209 L CB 0.779 42.771 42.059 -0.113 0.000 1.193 209 L HN 0.673 nan 8.230 nan 0.000 0.426 210 H N 3.772 122.899 119.070 0.095 0.000 2.514 210 H HA 0.352 4.908 4.556 0.000 0.000 0.226 210 H C -0.787 174.597 175.328 0.093 0.000 1.421 210 H CA -0.186 55.913 56.048 0.084 0.000 1.394 210 H CB 1.081 30.887 29.762 0.073 0.000 1.701 210 H HN 0.399 nan 8.280 nan 0.000 0.515 211 V N -0.676 119.328 119.914 0.150 0.000 3.074 211 V HA 0.736 4.856 4.120 0.000 0.000 0.314 211 V C -2.452 173.709 176.094 0.112 0.000 1.117 211 V CA -2.414 59.968 62.300 0.135 0.000 1.014 211 V CB 2.790 34.687 31.823 0.123 0.000 1.057 211 V HN 0.112 nan 8.190 nan 0.000 0.438 212 P HA 0.347 nan 4.420 nan 0.000 0.277 212 P C -0.910 176.429 177.300 0.066 0.000 1.271 212 P CA -0.229 62.922 63.100 0.085 0.000 0.795 212 P CB 0.765 32.518 31.700 0.088 0.000 1.101 213 E N 1.400 121.631 120.200 0.051 0.000 2.081 213 E HA 0.249 4.599 4.350 0.000 0.000 0.281 213 E C 0.050 176.673 176.600 0.038 0.000 0.986 213 E CA -0.077 56.347 56.400 0.040 0.000 0.796 213 E CB 0.327 30.044 29.700 0.029 0.000 1.085 213 E HN 0.584 nan 8.360 nan 0.000 0.398 214 N N 1.722 120.447 118.700 0.041 0.000 4.107 214 N HA 0.058 4.798 4.740 0.000 0.000 0.213 214 N C -2.587 172.948 175.510 0.041 0.000 1.216 214 N CA -1.010 52.063 53.050 0.039 0.000 0.925 214 N CB 1.586 40.100 38.487 0.044 0.000 1.541 214 N HN -0.113 nan 8.380 nan 0.000 0.524 215 P HA -0.330 nan 4.420 nan 0.000 0.221 215 P C 1.396 178.721 177.300 0.041 0.000 1.151 215 P CA 2.251 65.371 63.100 0.034 0.000 0.843 215 P CB -0.018 31.700 31.700 0.030 0.000 0.778 216 S N -1.192 114.538 115.700 0.049 0.000 2.481 216 S HA -0.064 4.406 4.470 0.000 0.000 0.231 216 S C 1.728 176.368 174.600 0.066 0.000 0.996 216 S CA 1.534 59.769 58.200 0.059 0.000 0.942 216 S CB -1.413 61.827 63.200 0.067 0.000 0.768 216 S HN 0.393 nan 8.310 nan 0.000 0.520 217 T N -0.687 113.903 114.554 0.060 0.000 2.985 217 T HA 0.247 4.597 4.350 0.000 0.000 0.254 217 T C 0.451 175.179 174.700 0.046 0.000 1.021 217 T CA -0.519 61.619 62.100 0.062 0.000 0.957 217 T CB -0.513 68.396 68.868 0.068 0.000 1.047 217 T HN 0.628 nan 8.240 nan 0.000 0.511 218 K N 3.036 123.459 120.400 0.038 0.000 2.453 218 K HA 0.096 4.416 4.320 0.000 0.000 0.280 218 K C -0.122 176.494 176.600 0.026 0.000 1.045 218 K CA -0.424 55.881 56.287 0.029 0.000 1.059 218 K CB -0.146 32.370 32.500 0.025 0.000 0.901 218 K HN 0.194 nan 8.250 nan 0.000 0.475 223 A N -0.311 122.501 122.820 -0.014 0.000 1.917 223 A HA -0.049 4.271 4.320 0.000 0.000 0.219 223 A C 2.194 179.757 177.584 -0.034 0.000 1.182 223 A CA 2.880 54.903 52.037 -0.024 0.000 0.633 223 A CB -0.518 18.468 19.000 -0.024 0.000 0.819 223 A HN 0.772 nan 8.150 nan 0.000 0.448 224 K N 0.043 120.425 120.400 -0.030 0.000 1.985 224 K HA -0.148 4.172 4.320 0.000 0.000 0.210 224 K C 1.761 178.340 176.600 -0.034 0.000 1.047 224 K CA 2.052 58.317 56.287 -0.036 0.000 0.932 224 K CB -0.417 32.066 32.500 -0.029 0.000 0.716 224 K HN 0.396 nan 8.250 nan 0.000 0.439 225 E N 0.441 120.625 120.200 -0.027 0.000 2.058 225 E HA -0.128 4.222 4.350 0.000 0.000 0.194 225 E C 2.019 178.616 176.600 -0.005 0.000 0.997 225 E CA 1.679 58.063 56.400 -0.026 0.000 0.801 225 E CB -0.255 29.429 29.700 -0.027 0.000 0.746 225 E HN 0.379 nan 8.360 nan 0.000 0.450 226 I N 0.786 121.359 120.570 0.005 0.000 2.286 226 I HA -0.262 3.908 4.170 0.000 0.000 0.248 226 I C 2.172 178.352 176.117 0.105 0.000 1.115 226 I CA 1.391 62.720 61.300 0.048 0.000 1.392 226 I CB -0.397 37.625 38.000 0.037 0.000 1.065 226 I HN 0.136 nan 8.210 nan 0.000 0.418 227 S N 0.599 116.284 115.700 -0.025 0.000 2.453 227 S HA 0.038 4.508 4.470 0.000 0.000 0.231 227 S C 1.010 175.583 174.600 -0.046 0.000 1.005 227 S CA 0.156 58.242 58.200 -0.189 0.000 0.949 227 S CB -0.592 62.479 63.200 -0.215 0.000 0.774 227 S HN 0.235 nan 8.310 nan 0.000 0.510 231 P HA 0.113 nan 4.420 nan 0.000 0.267 231 P C 0.171 177.343 177.300 -0.213 0.000 1.209 231 P CA 1.282 64.267 63.100 -0.191 0.000 0.763 231 P CB 0.734 32.429 31.700 -0.008 0.000 0.816 232 G N 1.891 110.532 108.800 -0.264 0.000 2.143 232 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 232 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 232 G C 0.441 175.190 174.900 -0.251 0.000 0.981 232 G CA 0.277 45.248 45.100 -0.216 0.000 0.665 232 G HN 0.715 nan 8.290 nan 0.000 0.528 233 S N -0.731 114.809 115.700 -0.266 0.000 2.661 233 S HA 0.827 5.297 4.470 0.000 0.000 0.265 233 S C 0.176 174.674 174.600 -0.171 0.000 1.225 233 S CA -0.620 57.454 58.200 -0.210 0.000 0.986 233 S CB 1.692 64.782 63.200 -0.183 0.000 1.008 233 S HN 0.756 nan 8.310 nan 0.000 0.565 234 L N 0.557 121.707 121.223 -0.121 0.000 2.362 234 L HA 0.624 4.964 4.340 0.000 0.000 0.271 234 L C -1.133 175.700 176.870 -0.063 0.000 1.002 234 L CA -0.996 53.793 54.840 -0.086 0.000 0.818 234 L CB 1.750 43.774 42.059 -0.058 0.000 1.298 234 L HN 0.576 nan 8.230 nan 0.000 0.420 235 L N 3.981 125.169 121.223 -0.057 0.000 2.341 235 L HA 0.655 4.995 4.340 0.000 0.000 0.278 235 L C -0.934 175.916 176.870 -0.034 0.000 1.005 235 L CA -0.014 54.800 54.840 -0.042 0.000 0.818 235 L CB 1.437 43.469 42.059 -0.046 0.000 1.259 235 L HN 0.391 nan 8.230 nan 0.000 0.418 236 I N 4.678 125.230 120.570 -0.031 0.000 2.436 236 I HA 0.374 4.544 4.170 0.000 0.000 0.289 236 I C -0.375 175.701 176.117 -0.068 0.000 1.010 236 I CA -0.428 60.853 61.300 -0.032 0.000 1.098 236 I CB 1.813 39.809 38.000 -0.007 0.000 1.266 236 I HN 0.667 nan 8.210 nan 0.000 0.434 237 N N 4.544 123.210 118.700 -0.056 0.000 2.844 237 N HA 0.335 5.075 4.740 0.000 0.000 0.268 237 N C 0.790 176.275 175.510 -0.042 0.000 1.574 237 N CA -0.025 52.981 53.050 -0.073 0.000 0.838 237 N CB 1.147 39.610 38.487 -0.040 0.000 1.177 237 N HN 0.814 nan 8.380 nan 0.000 0.495 238 A N 1.181 123.976 122.820 -0.042 0.000 1.978 238 A HA -0.087 4.234 4.320 0.000 0.000 0.220 238 A C 0.848 178.460 177.584 0.047 0.000 1.170 238 A CA 1.674 53.730 52.037 0.033 0.000 0.636 238 A CB -0.083 18.991 19.000 0.123 0.000 0.810 238 A HN 0.580 nan 8.150 nan 0.000 0.448 239 S N -1.792 113.938 115.700 0.050 0.000 2.612 239 S HA 0.585 5.055 4.470 0.000 0.000 0.167 239 S C -0.309 174.323 174.600 0.054 0.000 0.961 239 S CA -0.992 57.242 58.200 0.057 0.000 1.085 239 S CB 0.516 63.763 63.200 0.078 0.000 1.477 239 S HN 0.405 nan 8.310 nan 0.000 0.413 240 R N 1.154 121.675 120.500 0.035 0.000 2.956 240 R HA 0.828 5.168 4.340 0.000 0.000 0.106 240 R C 0.953 177.270 176.300 0.029 0.000 0.710 240 R CA -0.053 56.067 56.100 0.033 0.000 0.468 240 R CB -0.283 30.029 30.300 0.020 0.000 0.593 240 R HN 0.606 nan 8.270 nan 0.000 0.339 241 G N -0.373 108.442 108.800 0.025 0.000 3.121 241 G HA2 -0.041 3.919 3.960 0.000 0.000 0.133 241 G HA3 -0.041 3.919 3.960 0.000 0.000 0.133 241 G C -0.009 174.903 174.900 0.020 0.000 1.398 241 G CA 0.578 45.692 45.100 0.023 0.000 1.037 241 G HN 0.440 nan 8.290 nan 0.000 0.644 242 T N 0.126 114.692 114.554 0.020 0.000 3.266 242 T HA 0.432 4.782 4.350 0.000 0.000 0.278 242 T C 1.393 176.105 174.700 0.019 0.000 1.010 242 T CA 0.324 62.435 62.100 0.019 0.000 0.909 242 T CB 1.004 69.883 68.868 0.018 0.000 1.122 242 T HN 0.076 nan 8.240 nan 0.000 0.536 243 V N 0.831 120.756 119.914 0.019 0.000 2.719 243 V HA 0.098 4.218 4.120 0.000 0.000 0.252 243 V C 1.103 177.206 176.094 0.014 0.000 1.065 243 V CA 0.693 63.005 62.300 0.020 0.000 1.086 243 V CB 0.003 31.839 31.823 0.022 0.000 0.700 243 V HN 0.516 nan 8.190 nan 0.000 0.467 244 V N 0.715 120.634 119.914 0.009 0.000 2.483 244 V HA 0.312 4.432 4.120 0.000 0.000 0.295 244 V C -0.173 175.925 176.094 0.007 0.000 1.035 244 V CA -0.828 61.474 62.300 0.004 0.000 0.896 244 V CB 1.767 33.588 31.823 -0.003 0.000 0.986 244 V HN 0.265 nan 8.190 nan 0.000 0.447 245 D N 4.318 124.721 120.400 0.005 0.000 2.374 245 D HA 0.101 4.741 4.640 0.000 0.000 0.240 245 D C 1.135 177.439 176.300 0.007 0.000 1.229 245 D CA -0.288 53.717 54.000 0.007 0.000 0.895 245 D CB 0.882 41.685 40.800 0.004 0.000 1.046 245 D HN 0.299 nan 8.370 nan 0.000 0.498 246 I N 5.534 126.112 120.570 0.013 0.000 2.163 246 I HA -0.194 3.976 4.170 0.000 0.000 0.243 246 I C -0.668 175.464 176.117 0.025 0.000 1.085 246 I CA 0.932 62.244 61.300 0.020 0.000 1.347 246 I CB -2.258 35.760 38.000 0.030 0.000 1.044 246 I HN 0.387 nan 8.210 nan 0.000 0.408 247 P HA -0.137 nan 4.420 nan 0.000 0.216 247 P C 1.769 179.082 177.300 0.023 0.000 1.153 247 P CA 2.149 65.269 63.100 0.032 0.000 0.858 247 P CB -0.008 31.707 31.700 0.025 0.000 0.789 248 A N -0.779 122.047 122.820 0.009 0.000 1.902 248 A HA -0.190 4.130 4.320 0.000 0.000 0.217 248 A C 2.133 179.709 177.584 -0.013 0.000 1.181 248 A CA 1.530 53.566 52.037 -0.002 0.000 0.623 248 A CB -1.665 17.332 19.000 -0.005 0.000 0.818 248 A HN 0.158 nan 8.150 nan 0.000 0.443 249 L N -0.146 121.065 121.223 -0.020 0.000 2.017 249 L HA -0.053 4.287 4.340 0.000 0.000 0.208 249 L C 2.664 179.465 176.870 -0.114 0.000 1.073 249 L CA 2.283 57.090 54.840 -0.055 0.000 0.745 249 L CB -0.998 41.032 42.059 -0.048 0.000 0.894 249 L HN 0.342 nan 8.230 nan 0.000 0.432 250 A N -0.770 122.014 122.820 -0.059 0.000 1.883 250 A HA -0.309 4.011 4.320 0.000 0.000 0.217 250 A C 2.216 179.777 177.584 -0.038 0.000 1.186 250 A CA 2.043 54.057 52.037 -0.038 0.000 0.624 250 A CB -1.121 17.992 19.000 0.188 0.000 0.822 250 A HN 0.678 nan 8.150 nan 0.000 0.444 251 D N 0.042 120.448 120.400 0.011 0.000 2.104 251 D HA -0.127 4.513 4.640 0.000 0.000 0.194 251 D C 2.079 178.373 176.300 -0.010 0.000 0.994 251 D CA 1.580 55.594 54.000 0.023 0.000 0.830 251 D CB -0.134 40.676 40.800 0.016 0.000 0.959 251 D HN 0.338 nan 8.370 nan 0.000 0.452 252 A N 0.563 123.363 122.820 -0.033 0.000 2.019 252 A HA -0.073 4.247 4.320 0.000 0.000 0.219 252 A C 2.549 180.097 177.584 -0.059 0.000 1.164 252 A CA 0.719 52.756 52.037 0.001 0.000 0.644 252 A CB -0.548 18.482 19.000 0.050 0.000 0.805 252 A HN 0.340 nan 8.150 nan 0.000 0.449 253 L N -1.108 119.981 121.223 -0.223 0.000 2.095 253 L HA -0.091 4.249 4.340 0.000 0.000 0.204 253 L C 3.074 179.823 176.870 -0.202 0.000 1.080 253 L CA 0.914 55.519 54.840 -0.392 0.000 0.759 253 L CB -0.472 40.979 42.059 -1.013 0.000 0.914 253 L HN 0.398 nan 8.230 nan 0.000 0.439 254 A N 0.116 122.902 122.820 -0.057 0.000 1.902 254 A HA -0.205 4.115 4.320 0.000 0.000 0.217 254 A C 2.435 180.081 177.584 0.105 0.000 1.181 254 A CA 1.934 54.089 52.037 0.197 0.000 0.623 254 A CB -0.702 18.450 19.000 0.253 0.000 0.818 254 A HN 0.500 nan 8.150 nan 0.000 0.443 255 S N -2.127 113.609 115.700 0.059 0.000 2.561 255 S HA 0.065 4.535 4.470 0.000 0.000 0.225 255 S C 0.846 175.482 174.600 0.060 0.000 0.977 255 S CA 1.100 59.334 58.200 0.056 0.000 0.926 255 S CB -0.067 63.159 63.200 0.043 0.000 0.769 255 S HN 0.422 nan 8.310 nan 0.000 0.533 256 K N -0.117 120.310 120.400 0.044 0.000 3.446 256 K HA -0.221 4.099 4.320 0.000 0.000 0.312 256 K C 0.728 177.348 176.600 0.033 0.000 1.329 256 K CA 1.081 57.386 56.287 0.029 0.000 0.935 256 K CB -2.741 29.784 32.500 0.041 0.000 1.281 256 K HN 0.794 nan 8.250 nan 0.000 0.457 257 H N -0.085 118.960 119.070 -0.040 0.000 2.353 257 H HA -0.015 4.541 4.556 0.000 0.000 0.300 257 H C 0.260 175.553 175.328 -0.058 0.000 1.090 257 H CA 1.280 57.302 56.048 -0.044 0.000 1.327 257 H CB 0.244 29.979 29.762 -0.046 0.000 1.383 257 H HN 0.167 nan 8.280 nan 0.000 0.508 258 L N 0.473 121.592 121.223 -0.173 0.000 2.322 258 L HA 0.287 4.627 4.340 0.000 0.000 0.279 258 L C 1.129 177.914 176.870 -0.141 0.000 1.036 258 L CA -0.178 54.532 54.840 -0.216 0.000 0.807 258 L CB 1.726 43.689 42.059 -0.160 0.000 1.226 258 L HN 0.078 nan 8.230 nan 0.000 0.433 259 A N 2.199 124.940 122.820 -0.131 0.000 2.251 259 A HA 0.546 4.866 4.320 0.000 0.000 0.209 259 A C 0.784 178.337 177.584 -0.052 0.000 1.187 259 A CA 0.705 52.697 52.037 -0.074 0.000 0.823 259 A CB -0.176 18.780 19.000 -0.073 0.000 0.846 259 A HN 0.908 nan 8.150 nan 0.000 0.486 260 G N -3.064 105.689 108.800 -0.078 0.000 2.320 260 G HA2 0.630 4.590 3.960 0.000 0.000 0.297 260 G HA3 0.630 4.590 3.960 0.000 0.000 0.297 260 G C -1.062 173.798 174.900 -0.067 0.000 1.344 260 G CA 0.006 45.071 45.100 -0.058 0.000 0.851 260 G HN 1.459 nan 8.290 nan 0.000 0.567 261 A N -1.446 121.347 122.820 -0.045 0.000 2.586 261 A HA 1.089 5.409 4.320 0.000 0.000 0.290 261 A C -0.724 176.852 177.584 -0.013 0.000 1.086 261 A CA 0.329 52.342 52.037 -0.039 0.000 0.665 261 A CB 1.031 19.994 19.000 -0.061 0.000 1.279 261 A HN 2.628 nan 8.150 nan 0.000 0.423 262 A N 0.204 123.018 122.820 -0.009 0.000 2.398 262 A HA 0.873 5.193 4.320 0.000 0.000 0.301 262 A C -0.811 176.773 177.584 -0.001 0.000 1.041 262 A CA -0.142 51.897 52.037 0.003 0.000 0.711 262 A CB 0.870 19.875 19.000 0.008 0.000 1.240 262 A HN 2.164 nan 8.150 nan 0.000 0.420 263 I N 0.940 121.514 120.570 0.007 0.000 3.099 263 I HA 0.470 4.640 4.170 0.000 0.000 0.308 263 I C -1.580 174.547 176.117 0.016 0.000 1.405 263 I CA -0.124 61.181 61.300 0.007 0.000 0.953 263 I CB 1.931 39.934 38.000 0.005 0.000 1.324 263 I HN 0.882 nan 8.210 nan 0.000 0.495 280 P HA 0.297 nan 4.420 nan 0.000 0.239 280 P C 0.679 178.072 177.300 0.155 0.000 1.184 280 P CA 0.477 63.626 63.100 0.082 0.000 0.760 280 P CB -0.092 31.662 31.700 0.090 0.000 0.884 281 L N -2.140 119.185 121.223 0.169 0.000 2.616 281 L HA 0.231 4.571 4.340 0.000 0.000 0.229 281 L C 2.091 179.081 176.870 0.201 0.000 1.110 281 L CA 0.193 55.218 54.840 0.308 0.000 0.884 281 L CB -0.505 41.684 42.059 0.217 0.000 1.115 281 L HN -0.086 nan 8.230 nan 0.000 0.481 282 A N 1.375 124.236 122.820 0.068 0.000 2.024 282 A HA -0.217 4.103 4.320 0.000 0.000 0.220 282 A C 2.157 179.710 177.584 -0.052 0.000 1.164 282 A CA 1.750 53.797 52.037 0.017 0.000 0.643 282 A CB -0.348 18.651 19.000 -0.001 0.000 0.806 282 A HN 0.653 nan 8.150 nan 0.000 0.451 283 E N -1.352 118.736 120.200 -0.187 0.000 2.274 283 E HA -0.047 4.303 4.350 0.000 0.000 0.194 283 E C -0.513 175.843 176.600 -0.407 0.000 0.996 283 E CA 0.098 56.283 56.400 -0.358 0.000 0.840 283 E CB -0.293 29.070 29.700 -0.563 0.000 0.772 283 E HN 0.523 nan 8.360 nan 0.000 0.491 284 F N 2.394 122.351 119.950 0.011 0.000 2.390 284 F HA 0.182 4.709 4.527 0.000 0.000 0.361 284 F C 0.809 176.616 175.800 0.012 0.000 1.124 284 F CA -0.842 57.166 58.000 0.013 0.000 1.149 284 F CB 1.078 40.086 39.000 0.013 0.000 1.160 284 F HN -0.192 nan 8.300 nan 0.000 0.501 285 D N 1.330 121.823 120.400 0.155 0.000 2.264 285 D HA -0.154 4.486 4.640 0.000 0.000 0.208 285 D C 1.327 177.691 176.300 0.106 0.000 0.966 285 D CA 1.078 55.138 54.000 0.100 0.000 0.864 285 D CB -0.166 40.676 40.800 0.071 0.000 0.933 285 D HN 0.664 nan 8.370 nan 0.000 0.499 286 N N -0.146 118.636 118.700 0.137 0.000 2.362 286 N HA 0.077 4.817 4.740 0.000 0.000 0.211 286 N C -0.578 174.973 175.510 0.068 0.000 1.170 286 N CA -0.191 52.913 53.050 0.090 0.000 0.828 286 N CB 0.617 39.149 38.487 0.075 0.000 1.034 286 N HN -0.192 nan 8.380 nan 0.000 0.475 287 V N 1.465 121.436 119.914 0.094 0.000 2.487 287 V HA 0.313 4.433 4.120 0.000 0.000 0.298 287 V C -0.242 175.886 176.094 0.056 0.000 1.028 287 V CA -0.794 61.545 62.300 0.065 0.000 0.860 287 V CB 2.051 33.932 31.823 0.097 0.000 0.991 287 V HN 0.248 nan 8.190 nan 0.000 0.427 288 L N 5.930 127.173 121.223 0.034 0.000 2.276 288 L HA 0.535 4.875 4.340 0.000 0.000 0.286 288 L C -0.649 176.235 176.870 0.024 0.000 1.061 288 L CA -0.232 54.624 54.840 0.026 0.000 0.807 288 L CB 1.084 43.154 42.059 0.018 0.000 1.177 288 L HN 0.423 nan 8.230 nan 0.000 0.429 289 L N 3.382 124.619 121.223 0.023 0.000 2.305 289 L HA 0.415 4.755 4.340 0.000 0.000 0.284 289 L C 0.199 177.075 176.870 0.009 0.000 1.013 289 L CA -0.437 54.417 54.840 0.023 0.000 0.819 289 L CB 1.754 43.833 42.059 0.033 0.000 1.227 289 L HN 0.580 nan 8.230 nan 0.000 0.417 290 T N -0.161 114.395 114.554 0.002 0.000 3.378 290 T HA 0.357 4.707 4.350 0.000 0.000 0.359 290 T C -2.412 172.265 174.700 -0.038 0.000 1.815 290 T CA -2.015 60.070 62.100 -0.026 0.000 1.509 290 T CB 0.082 68.931 68.868 -0.031 0.000 1.049 290 T HN 0.180 nan 8.240 nan 0.000 0.705 291 P HA -0.088 nan 4.420 nan 0.000 0.252 291 P C 0.490 177.787 177.300 -0.005 0.000 1.147 291 P CA 0.963 64.116 63.100 0.088 0.000 0.779 291 P CB -0.372 31.420 31.700 0.154 0.000 0.733 292 H N 2.275 121.356 119.070 0.017 0.000 3.259 292 H HA -0.195 4.362 4.556 0.000 0.000 0.268 292 H C -0.617 174.723 175.328 0.020 0.000 0.715 292 H CA 0.504 56.563 56.048 0.018 0.000 0.819 292 H CB -1.146 28.626 29.762 0.016 0.000 1.422 292 H HN 0.559 nan 8.280 nan 0.000 0.290 293 I N 2.302 122.870 120.570 -0.004 0.000 4.288 293 I HA 0.187 4.357 4.170 0.000 0.000 0.331 293 I C 2.083 178.213 176.117 0.023 0.000 1.322 293 I CA 0.570 61.849 61.300 -0.035 0.000 1.149 293 I CB -0.055 37.939 38.000 -0.009 0.000 1.112 293 I HN 0.702 nan 8.210 nan 0.000 0.403 294 G N 1.393 110.232 108.800 0.065 0.000 2.601 294 G HA2 -0.128 3.833 3.960 0.000 0.000 0.214 294 G HA3 -0.128 3.833 3.960 0.000 0.000 0.214 294 G C 0.879 175.817 174.900 0.064 0.000 1.132 294 G CA 0.376 45.512 45.100 0.061 0.000 0.761 294 G HN 0.504 nan 8.290 nan 0.000 0.550 295 G N 0.220 109.065 108.800 0.075 0.000 2.361 295 G HA2 0.407 4.367 3.960 0.000 0.000 0.260 295 G HA3 0.407 4.367 3.960 0.000 0.000 0.260 295 G C 0.049 174.976 174.900 0.045 0.000 1.261 295 G CA -0.202 44.942 45.100 0.074 0.000 0.897 295 G HN 0.174 nan 8.290 nan 0.000 0.499 296 S N 0.913 116.641 115.700 0.046 0.000 2.545 296 S HA 0.439 4.909 4.470 0.000 0.000 0.275 296 S C 1.027 175.650 174.600 0.039 0.000 1.299 296 S CA -0.489 57.734 58.200 0.038 0.000 1.048 296 S CB 1.210 64.435 63.200 0.042 0.000 0.938 296 S HN 0.975 nan 8.310 nan 0.000 0.496 297 T N 0.478 115.050 114.554 0.030 0.000 2.828 297 T HA 0.183 4.533 4.350 0.000 0.000 0.290 297 T C 1.072 175.794 174.700 0.036 0.000 1.019 297 T CA -0.377 61.741 62.100 0.029 0.000 1.031 297 T CB 0.561 69.442 68.868 0.020 0.000 1.001 297 T HN 0.464 nan 8.240 nan 0.000 0.531 298 Q N 0.424 120.246 119.800 0.037 0.000 2.119 298 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 298 Q C 1.931 177.957 176.000 0.042 0.000 0.972 298 Q CA 1.766 57.597 55.803 0.046 0.000 0.847 298 Q CB -0.481 28.283 28.738 0.044 0.000 0.903 298 Q HN 0.884 nan 8.270 nan 0.000 0.433 299 E N -0.409 119.808 120.200 0.028 0.000 2.265 299 E HA -0.065 4.285 4.350 0.000 0.000 0.196 299 E C 1.438 178.038 176.600 0.001 0.000 0.996 299 E CA 1.114 57.524 56.400 0.016 0.000 0.832 299 E CB -0.217 29.489 29.700 0.010 0.000 0.756 299 E HN 0.454 nan 8.360 nan 0.000 0.491 300 A N 0.520 123.345 122.820 0.008 0.000 2.208 300 A HA -0.055 4.265 4.320 0.000 0.000 0.209 300 A C 1.692 179.274 177.584 -0.003 0.000 1.161 300 A CA 0.184 52.220 52.037 -0.002 0.000 0.782 300 A CB -0.026 18.980 19.000 0.010 0.000 0.816 300 A HN 0.020 nan 8.150 nan 0.000 0.477 301 Q N 0.207 120.019 119.800 0.020 0.000 2.112 301 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 301 Q C 1.832 177.804 176.000 -0.047 0.000 0.987 301 Q CA 2.035 57.873 55.803 0.058 0.000 0.858 301 Q CB -0.301 28.522 28.738 0.143 0.000 0.905 301 Q HN 0.911 nan 8.270 nan 0.000 0.420 302 E N 0.248 120.272 120.200 -0.294 0.000 2.028 302 E HA -0.165 4.185 4.350 0.000 0.000 0.191 302 E C 1.690 178.158 176.600 -0.220 0.000 0.988 302 E CA 0.865 56.900 56.400 -0.608 0.000 0.799 302 E CB 0.132 29.442 29.700 -0.650 0.000 0.755 302 E HN 0.291 nan 8.360 nan 0.000 0.447 303 N N 0.711 119.337 118.700 -0.124 0.000 2.104 303 N HA -0.165 4.575 4.740 0.000 0.000 0.190 303 N C 2.037 177.530 175.510 -0.029 0.000 1.024 303 N CA 1.177 54.191 53.050 -0.059 0.000 0.853 303 N CB -0.276 38.191 38.487 -0.034 0.000 1.008 303 N HN 0.288 nan 8.380 nan 0.000 0.424 304 I N 0.719 121.285 120.570 -0.006 0.000 2.163 304 I HA -0.192 3.978 4.170 0.000 0.000 0.243 304 I C 2.469 178.627 176.117 0.068 0.000 1.085 304 I CA 1.311 62.619 61.300 0.014 0.000 1.347 304 I CB -0.697 37.344 38.000 0.068 0.000 1.044 304 I HN 0.147 nan 8.210 nan 0.000 0.408 305 G N 1.009 109.924 108.800 0.192 0.000 2.446 305 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 305 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 305 G C 1.552 176.573 174.900 0.202 0.000 1.168 305 G CA 0.574 45.894 45.100 0.368 0.000 0.771 305 G HN 0.136 nan 8.290 nan 0.000 0.551 306 L N 0.666 121.926 121.223 0.061 0.000 2.017 306 L HA 0.019 4.359 4.340 0.000 0.000 0.208 306 L C 2.646 179.495 176.870 -0.036 0.000 1.073 306 L CA 2.035 56.880 54.840 0.010 0.000 0.745 306 L CB -1.001 41.048 42.059 -0.016 0.000 0.894 306 L HN 0.474 nan 8.230 nan 0.000 0.432 307 E N -0.618 119.544 120.200 -0.063 0.000 2.031 307 E HA -0.188 4.162 4.350 0.000 0.000 0.193 307 E C 2.083 178.556 176.600 -0.213 0.000 0.994 307 E CA 1.808 58.143 56.400 -0.108 0.000 0.800 307 E CB 0.047 29.691 29.700 -0.095 0.000 0.752 307 E HN 0.252 nan 8.360 nan 0.000 0.447 308 V N 1.111 120.807 119.914 -0.364 0.000 2.548 308 V HA -0.165 3.955 4.120 0.000 0.000 0.249 308 V C 2.419 178.256 176.094 -0.428 0.000 1.055 308 V CA 1.505 63.440 62.300 -0.609 0.000 1.065 308 V CB -0.623 30.392 31.823 -1.348 0.000 0.681 308 V HN 0.437 nan 8.190 nan 0.000 0.462 309 A N 0.912 123.627 122.820 -0.175 0.000 1.902 309 A HA -0.062 4.258 4.320 0.000 0.000 0.217 309 A C 2.436 179.952 177.584 -0.113 0.000 1.181 309 A CA 1.838 53.879 52.037 0.007 0.000 0.623 309 A CB -1.201 17.856 19.000 0.094 0.000 0.818 309 A HN 0.505 nan 8.150 nan 0.000 0.443 310 G N 0.025 108.750 108.800 -0.124 0.000 2.440 310 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 310 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 310 G C 1.647 176.430 174.900 -0.196 0.000 1.154 310 G CA 1.114 46.139 45.100 -0.124 0.000 0.767 310 G HN 0.481 nan 8.290 nan 0.000 0.552 311 K N -0.221 119.990 120.400 -0.314 0.000 2.026 311 K HA -0.012 4.308 4.320 0.000 0.000 0.208 311 K C 2.467 178.697 176.600 -0.616 0.000 1.048 311 K CA 0.654 56.593 56.287 -0.581 0.000 0.929 311 K CB -0.577 31.426 32.500 -0.829 0.000 0.713 311 K HN 0.207 nan 8.250 nan 0.000 0.439 312 L N 1.387 122.369 121.223 -0.402 0.000 2.017 312 L HA -0.121 4.219 4.340 0.000 0.000 0.208 312 L C 2.369 179.100 176.870 -0.232 0.000 1.073 312 L CA 1.361 56.065 54.840 -0.226 0.000 0.745 312 L CB -0.770 41.241 42.059 -0.081 0.000 0.894 312 L HN 0.126 nan 8.230 nan 0.000 0.432 313 I N -0.708 119.740 120.570 -0.203 0.000 2.127 313 I HA -0.367 3.803 4.170 0.000 0.000 0.241 313 I C 2.415 178.531 176.117 -0.002 0.000 1.075 313 I CA 1.422 62.658 61.300 -0.107 0.000 1.334 313 I CB -0.347 37.632 38.000 -0.036 0.000 1.040 313 I HN 0.255 nan 8.210 nan 0.000 0.405 314 K N -0.215 120.166 120.400 -0.031 0.000 2.097 314 K HA -0.228 4.092 4.320 0.000 0.000 0.206 314 K C 2.171 178.823 176.600 0.085 0.000 1.049 314 K CA 1.609 57.910 56.287 0.024 0.000 0.933 314 K CB -0.347 32.147 32.500 -0.010 0.000 0.717 314 K HN 0.344 nan 8.250 nan 0.000 0.442 315 Y N 1.199 121.465 120.300 -0.057 0.000 2.114 315 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 315 Y C 2.791 178.788 175.900 0.161 0.000 1.143 315 Y CA 1.725 59.870 58.100 0.075 0.000 1.135 315 Y CB -0.224 38.319 38.460 0.137 0.000 0.980 315 Y HN -0.008 nan 8.280 nan 0.000 0.499 316 S N -0.084 115.667 115.700 0.084 0.000 2.370 316 S HA -0.213 4.257 4.470 0.000 0.000 0.226 316 S C 1.599 176.275 174.600 0.128 0.000 1.033 316 S CA 2.018 60.289 58.200 0.119 0.000 1.011 316 S CB -0.500 62.754 63.200 0.090 0.000 0.852 316 S HN 0.611 nan 8.310 nan 0.000 0.457 317 D N 0.990 121.489 120.400 0.164 0.000 2.120 317 D HA -0.002 4.638 4.640 0.000 0.000 0.202 317 D C 1.554 177.990 176.300 0.226 0.000 0.972 317 D CA 1.242 55.366 54.000 0.206 0.000 0.837 317 D CB -0.377 40.533 40.800 0.184 0.000 0.989 317 D HN 0.813 nan 8.370 nan 0.000 0.469 318 N N -1.438 117.362 118.700 0.167 0.000 2.170 318 N HA 0.135 4.875 4.740 0.000 0.000 0.222 318 N C 1.092 176.666 175.510 0.106 0.000 1.218 318 N CA 0.531 53.698 53.050 0.195 0.000 0.889 318 N CB 1.749 40.361 38.487 0.210 0.000 1.083 318 N HN 0.110 nan 8.380 nan 0.000 0.520 319 G N 1.258 110.088 108.800 0.051 0.000 2.162 319 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 319 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 319 G C -0.028 175.103 174.900 0.385 0.000 0.976 319 G CA 0.495 45.658 45.100 0.105 0.000 0.655 319 G HN 0.553 nan 8.290 nan 0.000 0.533 320 S N 0.465 116.347 115.700 0.304 0.000 2.537 320 S HA 0.451 4.921 4.470 0.000 0.000 0.286 320 S C 1.479 176.356 174.600 0.463 0.000 1.299 320 S CA 1.281 59.664 58.200 0.305 0.000 1.067 320 S CB 0.539 63.843 63.200 0.173 0.000 0.864 320 S HN 1.191 nan 8.310 nan 0.000 0.494 321 T N 3.610 118.408 114.554 0.406 0.000 3.228 321 T HA 0.250 4.600 4.350 0.000 0.000 0.278 321 T C 0.214 175.094 174.700 0.300 0.000 1.014 321 T CA -0.566 61.751 62.100 0.362 0.000 0.904 321 T CB -0.205 68.755 68.868 0.153 0.000 1.110 321 T HN 0.479 nan 8.240 nan 0.000 0.541 322 L N 2.301 123.681 121.223 0.261 0.000 2.540 322 L HA 0.303 4.643 4.340 0.000 0.000 0.276 322 L C 0.773 177.777 176.870 0.223 0.000 1.212 322 L CA 1.282 56.237 54.840 0.191 0.000 0.893 322 L CB -0.258 41.893 42.059 0.153 0.000 1.138 322 L HN 0.500 nan 8.230 nan 0.000 0.491 323 S N 1.267 117.050 115.700 0.137 0.000 2.857 323 S HA -0.215 4.255 4.470 0.000 0.000 0.268 323 S C 0.658 175.281 174.600 0.039 0.000 1.297 323 S CA 0.832 59.072 58.200 0.067 0.000 1.280 323 S CB -2.088 61.119 63.200 0.011 0.000 1.562 323 S HN 1.338 nan 8.310 nan 0.000 0.661 324 A N 1.046 123.854 122.820 -0.019 0.000 2.531 324 A HA 0.422 4.742 4.320 0.000 0.000 0.236 324 A C 1.462 178.920 177.584 -0.209 0.000 1.062 324 A CA 0.490 52.284 52.037 -0.405 0.000 0.760 324 A CB 0.230 18.853 19.000 -0.628 0.000 0.995 324 A HN 1.349 nan 8.150 nan 0.000 0.501 325 V N -0.518 119.259 119.914 -0.228 0.000 3.650 325 V HA 0.138 4.258 4.120 0.000 0.000 0.271 325 V C 0.629 176.666 176.094 -0.096 0.000 1.281 325 V CA 1.076 63.300 62.300 -0.127 0.000 1.120 325 V CB -0.786 30.971 31.823 -0.109 0.000 0.856 325 V HN 0.967 nan 8.190 nan 0.000 0.443 326 N N -0.969 117.670 118.700 -0.101 0.000 2.390 326 N HA 0.287 5.027 4.740 0.000 0.000 0.259 326 N C -0.998 174.531 175.510 0.032 0.000 1.395 326 N CA -0.341 52.681 53.050 -0.047 0.000 0.852 326 N CB 0.314 38.768 38.487 -0.055 0.000 1.371 326 N HN 0.489 nan 8.380 nan 0.000 0.491 327 F N 0.443 120.261 119.950 -0.220 0.000 2.631 327 F HA 0.579 5.106 4.527 0.000 0.000 0.308 327 F C -2.470 173.250 175.800 -0.133 0.000 1.097 327 F CA -1.789 56.079 58.000 -0.221 0.000 0.952 327 F CB 2.401 41.180 39.000 -0.369 0.000 1.307 327 F HN -0.233 nan 8.300 nan 0.000 0.450 328 P HA 0.102 nan 4.420 nan 0.000 0.268 328 P C -1.492 175.923 177.300 0.193 0.000 1.204 328 P CA 0.076 63.197 63.100 0.035 0.000 0.768 328 P CB 0.462 32.156 31.700 -0.010 0.000 0.842 329 E N 1.583 121.863 120.200 0.134 0.000 2.152 329 E HA 0.324 4.675 4.350 0.000 0.000 0.285 329 E C -0.654 175.954 176.600 0.013 0.000 1.043 329 E CA -0.471 56.002 56.400 0.123 0.000 0.839 329 E CB 0.747 30.510 29.700 0.104 0.000 1.069 329 E HN 0.138 nan 8.360 nan 0.000 0.399 330 V N 2.223 122.133 119.914 -0.007 0.000 2.789 330 V HA 0.523 4.643 4.120 0.000 0.000 0.311 330 V C -0.503 175.459 176.094 -0.219 0.000 1.073 330 V CA -0.680 61.356 62.300 -0.439 0.000 0.921 330 V CB 2.207 33.820 31.823 -0.350 0.000 1.009 330 V HN 0.584 nan 8.190 nan 0.000 0.426 331 S N 3.672 119.157 115.700 -0.358 0.000 2.616 331 S HA 0.646 5.116 4.470 0.000 0.000 0.276 331 S C -1.926 172.724 174.600 0.083 0.000 1.159 331 S CA -0.341 57.844 58.200 -0.026 0.000 1.000 331 S CB 1.112 64.352 63.200 0.066 0.000 1.117 331 S HN 0.615 nan 8.310 nan 0.000 0.464 332 L N 6.135 127.409 121.223 0.085 0.000 2.333 332 L HA 0.717 5.057 4.340 0.000 0.000 0.280 332 L C -2.372 174.511 176.870 0.022 0.000 1.004 332 L CA -1.648 53.261 54.840 0.114 0.000 0.820 332 L CB 1.304 43.426 42.059 0.105 0.000 1.247 332 L HN 0.463 nan 8.230 nan 0.000 0.416 333 P HA 0.089 nan 4.420 nan 0.000 0.265 333 P C -0.915 176.169 177.300 -0.359 0.000 1.187 333 P CA 0.061 63.031 63.100 -0.218 0.000 0.766 333 P CB 0.325 31.840 31.700 -0.308 0.000 0.820 334 L N 4.322 125.397 121.223 -0.247 0.000 2.325 334 L HA 0.140 4.480 4.340 0.000 0.000 0.284 334 L C 0.771 177.550 176.870 -0.151 0.000 1.089 334 L CA 0.045 54.812 54.840 -0.121 0.000 0.836 334 L CB -0.027 42.005 42.059 -0.045 0.000 1.184 334 L HN 0.497 nan 8.230 nan 0.000 0.444 335 H N 3.106 122.226 119.070 0.084 0.000 2.505 335 H HA 0.301 4.858 4.556 0.000 0.000 0.260 335 H C 0.948 176.310 175.328 0.057 0.000 1.168 335 H CA 0.136 56.215 56.048 0.053 0.000 0.945 335 H CB 0.568 30.359 29.762 0.048 0.000 1.800 335 H HN 0.855 nan 8.280 nan 0.000 0.586 336 G N 0.326 109.211 108.800 0.141 0.000 2.692 336 G HA2 -0.015 3.945 3.960 0.000 0.000 0.248 336 G HA3 -0.015 3.945 3.960 0.000 0.000 0.248 336 G C 0.607 175.622 174.900 0.192 0.000 1.340 336 G CA 0.269 45.431 45.100 0.103 0.000 0.896 336 G HN 1.120 nan 8.290 nan 0.000 0.570 337 G N -1.115 107.776 108.800 0.150 0.000 2.512 337 G HA2 0.213 4.173 3.960 0.000 0.000 0.240 337 G HA3 0.213 4.173 3.960 0.000 0.000 0.240 337 G C -0.073 174.965 174.900 0.230 0.000 1.246 337 G CA 1.279 46.468 45.100 0.148 0.000 0.919 337 G HN 1.763 nan 8.290 nan 0.000 0.577 338 R N 0.127 120.712 120.500 0.141 0.000 2.711 338 R HA 0.807 5.147 4.340 0.000 0.000 0.284 338 R C 0.068 176.307 176.300 -0.103 0.000 0.968 338 R CA -0.591 55.554 56.100 0.077 0.000 0.924 338 R CB 1.427 31.751 30.300 0.041 0.000 1.162 338 R HN 0.830 nan 8.270 nan 0.000 0.465 339 R N 3.498 123.758 120.500 -0.400 0.000 2.532 339 R HA 0.540 4.880 4.340 0.000 0.000 0.297 339 R C -1.208 174.916 176.300 -0.295 0.000 0.984 339 R CA -0.474 55.345 56.100 -0.467 0.000 0.884 339 R CB 0.870 30.612 30.300 -0.929 0.000 1.182 339 R HN 0.534 nan 8.270 nan 0.000 0.442 343 I N 6.801 127.410 120.570 0.064 0.000 2.404 343 I HA 0.383 4.553 4.170 0.000 0.000 0.293 343 I C -0.190 175.865 176.117 -0.103 0.000 0.992 343 I CA -0.555 60.774 61.300 0.049 0.000 1.149 343 I CB 1.078 39.143 38.000 0.108 0.000 1.315 343 I HN 0.656 nan 8.210 nan 0.000 0.446 344 H N 3.898 122.973 119.070 0.008 0.000 2.933 344 H HA 0.441 4.997 4.556 0.000 0.000 0.310 344 H C -1.337 173.992 175.328 0.002 0.000 1.351 344 H CA -1.054 54.998 56.048 0.008 0.000 1.137 344 H CB 1.024 30.868 29.762 0.136 0.000 1.853 344 H HN 0.332 nan 8.280 nan 0.000 0.539 345 E N 1.571 121.893 120.200 0.203 0.000 2.257 345 E HA 0.014 4.364 4.350 0.000 0.000 0.278 345 E C -0.167 176.568 176.600 0.225 0.000 1.049 345 E CA -0.311 56.159 56.400 0.116 0.000 0.876 345 E CB 0.912 30.662 29.700 0.084 0.000 1.035 345 E HN 0.395 nan 8.360 nan 0.000 0.419 346 N N 4.156 122.935 118.700 0.132 0.000 2.440 346 N HA -0.059 4.681 4.740 0.000 0.000 0.265 346 N C -0.530 175.047 175.510 0.111 0.000 1.239 346 N CA 0.277 53.422 53.050 0.158 0.000 0.909 346 N CB 0.320 38.843 38.487 0.060 0.000 1.066 346 N HN 0.536 nan 8.380 nan 0.000 0.474 347 R N 1.790 122.355 120.500 0.108 0.000 2.709 347 R HA 0.478 4.818 4.340 0.000 0.000 0.270 347 R C -3.109 173.208 176.300 0.028 0.000 1.038 347 R CA -1.362 54.769 56.100 0.052 0.000 0.872 347 R CB -0.083 30.240 30.300 0.039 0.000 1.259 347 R HN 0.260 nan 8.270 nan 0.000 0.473 348 P HA 0.219 nan 4.420 nan 0.000 0.272 348 P C 0.472 177.763 177.300 -0.015 0.000 1.223 348 P CA 1.243 64.345 63.100 0.004 0.000 0.784 348 P CB 0.868 32.571 31.700 0.005 0.000 0.923 349 G N -0.070 108.715 108.800 -0.025 0.000 2.217 349 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 349 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 349 G C 0.957 175.810 174.900 -0.078 0.000 0.990 349 G CA 0.258 45.333 45.100 -0.042 0.000 0.627 349 G HN 0.382 nan 8.290 nan 0.000 0.522 350 V N 0.851 120.697 119.914 -0.113 0.000 2.270 350 V HA -0.084 4.036 4.120 0.000 0.000 0.245 350 V C 2.794 178.778 176.094 -0.184 0.000 1.043 350 V CA 2.147 64.317 62.300 -0.217 0.000 1.014 350 V CB -0.592 30.973 31.823 -0.430 0.000 0.645 350 V HN 0.315 nan 8.190 nan 0.000 0.447 351 L N 0.114 121.271 121.223 -0.110 0.000 2.042 351 L HA -0.172 4.168 4.340 0.000 0.000 0.210 351 L C 2.617 179.463 176.870 -0.040 0.000 1.076 351 L CA 2.280 57.089 54.840 -0.051 0.000 0.749 351 L CB -1.536 40.521 42.059 -0.004 0.000 0.893 351 L HN 0.350 nan 8.230 nan 0.000 0.432 352 T N -0.664 113.864 114.554 -0.043 0.000 2.746 352 T HA -0.169 4.181 4.350 0.000 0.000 0.267 352 T C 1.934 176.598 174.700 -0.059 0.000 1.039 352 T CA 1.257 63.337 62.100 -0.034 0.000 1.142 352 T CB -0.296 68.555 68.868 -0.029 0.000 0.866 352 T HN 0.433 nan 8.240 nan 0.000 0.444 353 A N 1.033 123.798 122.820 -0.092 0.000 1.933 353 A HA -0.002 4.318 4.320 0.000 0.000 0.218 353 A C 2.267 179.746 177.584 -0.175 0.000 1.175 353 A CA 1.192 53.154 52.037 -0.124 0.000 0.628 353 A CB -0.745 18.171 19.000 -0.140 0.000 0.814 353 A HN 0.485 nan 8.150 nan 0.000 0.444 354 L N -0.857 120.259 121.223 -0.179 0.000 2.044 354 L HA -0.189 4.151 4.340 0.000 0.000 0.205 354 L C 2.345 179.136 176.870 -0.132 0.000 1.075 354 L CA 1.636 56.340 54.840 -0.227 0.000 0.747 354 L CB -0.725 41.290 42.059 -0.074 0.000 0.903 354 L HN 0.475 nan 8.230 nan 0.000 0.435 355 N N 0.013 118.734 118.700 0.035 0.000 2.094 355 N HA -0.266 4.474 4.740 0.000 0.000 0.191 355 N C 1.838 177.375 175.510 0.046 0.000 1.023 355 N CA 1.325 54.447 53.050 0.121 0.000 0.857 355 N CB -0.079 38.450 38.487 0.070 0.000 1.013 355 N HN 0.245 nan 8.380 nan 0.000 0.426 356 K N 1.188 121.565 120.400 -0.037 0.000 2.097 356 K HA -0.096 4.224 4.320 0.000 0.000 0.206 356 K C 1.875 178.419 176.600 -0.094 0.000 1.049 356 K CA 0.989 57.246 56.287 -0.051 0.000 0.933 356 K CB -0.029 32.434 32.500 -0.062 0.000 0.717 356 K HN 0.165 nan 8.250 nan 0.000 0.442 357 I N 0.375 120.815 120.570 -0.218 0.000 2.226 357 I HA -0.258 3.912 4.170 0.000 0.000 0.245 357 I C 1.773 177.731 176.117 -0.264 0.000 1.100 357 I CA 1.198 62.312 61.300 -0.312 0.000 1.374 357 I CB -0.251 37.433 38.000 -0.526 0.000 1.057 357 I HN 0.102 nan 8.210 nan 0.000 0.413 358 F N 0.840 120.776 119.950 -0.023 0.000 2.325 358 F HA -0.062 4.465 4.527 0.000 0.000 0.299 358 F C 2.528 178.322 175.800 -0.010 0.000 1.090 358 F CA 0.901 58.892 58.000 -0.015 0.000 1.392 358 F CB -1.058 37.932 39.000 -0.016 0.000 1.053 358 F HN -0.015 nan 8.300 nan 0.000 0.521 359 A N 0.234 123.134 122.820 0.132 0.000 1.873 359 A HA -0.160 4.160 4.320 0.000 0.000 0.215 359 A C 2.143 179.754 177.584 0.044 0.000 1.186 359 A CA 1.551 53.634 52.037 0.076 0.000 0.616 359 A CB -0.735 18.292 19.000 0.046 0.000 0.823 359 A HN 0.392 nan 8.150 nan 0.000 0.442 360 E N -0.930 119.279 120.200 0.015 0.000 2.110 360 E HA -0.236 4.114 4.350 0.000 0.000 0.193 360 E C 2.066 178.676 176.600 0.017 0.000 0.988 360 E CA 1.307 57.709 56.400 0.003 0.000 0.804 360 E CB -0.112 29.575 29.700 -0.022 0.000 0.745 360 E HN 0.537 nan 8.360 nan 0.000 0.458 361 Q N -0.174 119.646 119.800 0.032 0.000 2.435 361 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 361 Q C 0.779 176.819 176.000 0.067 0.000 0.956 361 Q CA 0.836 56.670 55.803 0.053 0.000 0.917 361 Q CB 0.224 29.010 28.738 0.081 0.000 0.997 361 Q HN 0.372 nan 8.270 nan 0.000 0.497 362 G N -0.151 108.690 108.800 0.068 0.000 2.198 362 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 362 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 362 G C -0.108 174.831 174.900 0.064 0.000 1.042 362 G CA 0.366 45.501 45.100 0.057 0.000 0.791 362 G HN 0.659 nan 8.290 nan 0.000 0.502 363 V N -3.199 116.773 119.914 0.096 0.000 2.769 363 V HA 0.841 4.961 4.120 0.000 0.000 0.312 363 V C -0.152 175.956 176.094 0.024 0.000 1.061 363 V CA -1.827 60.512 62.300 0.064 0.000 0.931 363 V CB 2.068 33.941 31.823 0.083 0.000 1.010 363 V HN 0.185 nan 8.190 nan 0.000 0.433 364 N N 2.924 121.607 118.700 -0.028 0.000 2.487 364 N HA 0.560 5.300 4.740 0.000 0.000 0.292 364 N C -0.693 174.732 175.510 -0.141 0.000 1.108 364 N CA -0.364 52.652 53.050 -0.056 0.000 0.956 364 N CB 2.404 40.872 38.487 -0.032 0.000 1.176 364 N HN 0.739 nan 8.380 nan 0.000 0.484 365 I N 1.654 122.123 120.570 -0.167 0.000 2.352 365 I HA 0.105 4.275 4.170 0.000 0.000 0.290 365 I C 1.363 177.413 176.117 -0.112 0.000 1.036 365 I CA -0.249 60.916 61.300 -0.225 0.000 1.336 365 I CB 1.221 39.083 38.000 -0.230 0.000 1.407 365 I HN 0.607 nan 8.210 nan 0.000 0.497 366 A N 5.620 128.386 122.820 -0.090 0.000 1.930 366 A HA 0.505 4.825 4.320 0.000 0.000 0.215 366 A C 0.983 178.566 177.584 -0.001 0.000 1.176 366 A CA 1.088 53.108 52.037 -0.029 0.000 0.632 366 A CB 0.093 19.093 19.000 0.001 0.000 0.819 366 A HN 0.774 nan 8.150 nan 0.000 0.445 367 A N -1.605 121.210 122.820 -0.008 0.000 2.604 367 A HA 0.667 4.987 4.320 0.000 0.000 0.295 367 A C -0.975 176.612 177.584 0.005 0.000 1.067 367 A CA -0.305 51.745 52.037 0.023 0.000 0.683 367 A CB 0.993 20.043 19.000 0.084 0.000 1.281 367 A HN 0.355 nan 8.150 nan 0.000 0.407 368 Q N 0.250 120.067 119.800 0.028 0.000 2.353 368 Q HA 0.565 4.905 4.340 0.000 0.000 0.275 368 Q C -2.574 173.495 176.000 0.115 0.000 1.029 368 Q CA -0.583 55.248 55.803 0.048 0.000 0.848 368 Q CB 2.254 31.004 28.738 0.020 0.000 1.390 368 Q HN 0.930 nan 8.270 nan 0.000 0.401 369 Y N 4.440 124.727 120.300 -0.022 0.000 2.315 369 Y HA 0.419 4.969 4.550 0.000 0.000 0.324 369 Y C -2.067 173.814 175.900 -0.031 0.000 1.062 369 Y CA -1.054 57.039 58.100 -0.012 0.000 1.159 369 Y CB 1.255 39.712 38.460 -0.005 0.000 1.145 369 Y HN 0.603 nan 8.280 nan 0.000 0.442 370 L N 6.342 127.796 121.223 0.385 0.000 2.341 370 L HA 0.661 5.001 4.340 0.000 0.000 0.278 370 L C -1.545 175.503 176.870 0.295 0.000 1.005 370 L CA -0.433 54.552 54.840 0.242 0.000 0.818 370 L CB 1.829 43.994 42.059 0.178 0.000 1.259 370 L HN 0.813 nan 8.230 nan 0.000 0.418 371 Q N 2.815 122.741 119.800 0.210 0.000 2.423 371 Q HA 0.715 5.055 4.340 0.000 0.000 0.278 371 Q C -1.138 174.926 176.000 0.107 0.000 1.097 371 Q CA -0.392 55.528 55.803 0.195 0.000 0.809 371 Q CB 2.280 31.137 28.738 0.198 0.000 1.391 371 Q HN 0.824 nan 8.270 nan 0.000 0.428 372 T N -1.088 113.510 114.554 0.074 0.000 2.907 372 T HA 0.861 5.211 4.350 0.000 0.000 0.292 372 T C -0.851 173.843 174.700 -0.010 0.000 1.043 372 T CA -0.845 61.263 62.100 0.013 0.000 1.003 372 T CB 1.624 70.511 68.868 0.033 0.000 1.084 372 T HN 0.384 nan 8.240 nan 0.000 0.483 373 S N 0.569 116.231 115.700 -0.064 0.000 2.652 373 S HA 0.629 5.099 4.470 0.000 0.000 0.273 373 S C 0.250 174.799 174.600 -0.085 0.000 1.172 373 S CA 0.637 58.800 58.200 -0.063 0.000 1.009 373 S CB 0.200 63.354 63.200 -0.077 0.000 1.094 373 S HN 2.268 nan 8.310 nan 0.000 0.471 374 A N 3.260 126.049 122.820 -0.052 0.000 5.436 374 A HA -0.136 4.184 4.320 0.000 0.000 0.274 374 A C 0.119 177.673 177.584 -0.049 0.000 2.149 374 A CA 1.134 53.141 52.037 -0.051 0.000 0.715 374 A CB -1.775 17.184 19.000 -0.069 0.000 1.126 374 A HN 1.383 nan 8.150 nan 0.000 0.348 378 Y N 1.664 121.790 120.300 -0.289 0.000 2.406 378 Y HA 0.765 5.315 4.550 0.000 0.000 0.340 378 Y C -1.362 174.598 175.900 0.099 0.000 0.975 378 Y CA -1.500 56.547 58.100 -0.088 0.000 1.056 378 Y CB 2.216 40.694 38.460 0.029 0.000 1.210 378 Y HN 0.843 nan 8.280 nan 0.000 0.448 379 V N 7.084 126.879 119.914 -0.198 0.000 2.760 379 V HA 0.766 4.886 4.120 0.000 0.000 0.309 379 V C -1.889 174.029 176.094 -0.294 0.000 1.077 379 V CA -0.602 61.595 62.300 -0.173 0.000 0.910 379 V CB 2.083 33.985 31.823 0.132 0.000 1.008 379 V HN 0.627 nan 8.190 nan 0.000 0.424 380 V N 7.622 127.381 119.914 -0.258 0.000 2.459 380 V HA 0.609 4.729 4.120 0.000 0.000 0.295 380 V C -0.294 175.777 176.094 -0.039 0.000 1.029 380 V CA -0.427 61.776 62.300 -0.161 0.000 0.874 380 V CB 1.705 33.427 31.823 -0.170 0.000 0.985 380 V HN 0.733 nan 8.190 nan 0.000 0.438 381 I N 3.318 123.870 120.570 -0.030 0.000 2.498 381 I HA 0.496 4.666 4.170 0.000 0.000 0.290 381 I C -1.174 174.884 176.117 -0.098 0.000 1.032 381 I CA -0.610 60.660 61.300 -0.051 0.000 1.073 381 I CB 2.246 40.222 38.000 -0.039 0.000 1.251 381 I HN 0.432 nan 8.210 nan 0.000 0.426 382 D N 6.904 127.247 120.400 -0.095 0.000 2.256 382 D HA 0.667 5.307 4.640 0.000 0.000 0.240 382 D C -0.579 175.643 176.300 -0.131 0.000 1.062 382 D CA -0.026 53.929 54.000 -0.075 0.000 0.832 382 D CB 2.018 42.824 40.800 0.011 0.000 1.135 382 D HN 0.485 nan 8.370 nan 0.000 0.484 383 I N -2.182 118.312 120.570 -0.126 0.000 2.865 383 I HA 0.527 4.697 4.170 0.000 0.000 0.302 383 I C -0.736 175.349 176.117 -0.053 0.000 1.140 383 I CA -0.966 60.241 61.300 -0.154 0.000 1.021 383 I CB 2.565 40.403 38.000 -0.271 0.000 1.233 383 I HN -0.040 nan 8.210 nan 0.000 0.427 384 E N 3.771 123.947 120.200 -0.040 0.000 2.081 384 E HA 0.719 5.069 4.350 0.000 0.000 0.276 384 E C -0.669 175.936 176.600 0.007 0.000 0.950 384 E CA -0.637 55.763 56.400 -0.001 0.000 0.776 384 E CB 1.636 31.337 29.700 0.000 0.000 1.094 384 E HN 0.807 nan 8.360 nan 0.000 0.402 385 A N 3.213 126.048 122.820 0.025 0.000 2.586 385 A HA 0.342 4.662 4.320 0.000 0.000 0.291 385 A C -1.358 176.252 177.584 0.044 0.000 1.062 385 A CA -1.150 50.908 52.037 0.036 0.000 0.666 385 A CB 1.013 20.041 19.000 0.047 0.000 1.281 385 A HN 0.673 nan 8.150 nan 0.000 0.421 386 D N 0.025 120.451 120.400 0.043 0.000 2.398 386 D HA 0.369 5.009 4.640 0.000 0.000 0.247 386 D C 0.880 177.210 176.300 0.049 0.000 1.227 386 D CA 0.208 54.233 54.000 0.043 0.000 0.980 386 D CB 0.512 41.333 40.800 0.036 0.000 1.106 386 D HN 0.528 nan 8.370 nan 0.000 0.493 387 E N -0.222 120.006 120.200 0.048 0.000 2.058 387 E HA -0.227 4.123 4.350 0.000 0.000 0.194 387 E C 1.158 177.786 176.600 0.047 0.000 0.997 387 E CA 1.754 58.184 56.400 0.051 0.000 0.801 387 E CB -0.378 29.350 29.700 0.047 0.000 0.746 387 E HN 0.501 nan 8.360 nan 0.000 0.450 388 D N -0.260 120.165 120.400 0.041 0.000 2.092 388 D HA -0.153 4.488 4.640 0.000 0.000 0.193 388 D C 2.103 178.428 176.300 0.042 0.000 0.994 388 D CA 1.760 55.783 54.000 0.038 0.000 0.828 388 D CB -0.355 40.464 40.800 0.031 0.000 0.963 388 D HN 0.148 nan 8.370 nan 0.000 0.450 389 V N 1.900 121.842 119.914 0.047 0.000 2.332 389 V HA -0.272 3.848 4.120 0.000 0.000 0.248 389 V C 2.648 178.786 176.094 0.074 0.000 1.055 389 V CA 1.918 64.252 62.300 0.057 0.000 1.038 389 V CB -0.872 30.987 31.823 0.061 0.000 0.651 389 V HN 0.192 nan 8.190 nan 0.000 0.450 390 A N -0.384 122.482 122.820 0.076 0.000 1.908 390 A HA -0.263 4.057 4.320 0.000 0.000 0.218 390 A C 2.178 179.808 177.584 0.078 0.000 1.181 390 A CA 2.007 54.098 52.037 0.090 0.000 0.627 390 A CB -0.470 18.573 19.000 0.072 0.000 0.818 390 A HN 0.657 nan 8.150 nan 0.000 0.445 391 E N -0.225 120.011 120.200 0.059 0.000 2.106 391 E HA -0.170 4.181 4.350 0.000 0.000 0.192 391 E C 2.043 178.667 176.600 0.039 0.000 0.984 391 E CA 1.234 57.662 56.400 0.048 0.000 0.806 391 E CB -0.153 29.572 29.700 0.041 0.000 0.750 391 E HN 0.593 nan 8.360 nan 0.000 0.458 392 K N 0.668 121.090 120.400 0.036 0.000 2.057 392 K HA -0.096 4.224 4.320 0.000 0.000 0.207 392 K C 2.225 178.830 176.600 0.008 0.000 1.049 392 K CA 1.054 57.353 56.287 0.021 0.000 0.931 392 K CB -0.122 32.390 32.500 0.020 0.000 0.714 392 K HN 0.038 nan 8.250 nan 0.000 0.440 393 A N 1.478 124.313 122.820 0.025 0.000 1.902 393 A HA -0.158 4.162 4.320 0.000 0.000 0.217 393 A C 2.107 179.680 177.584 -0.018 0.000 1.181 393 A CA 1.146 53.175 52.037 -0.013 0.000 0.623 393 A CB -0.510 18.555 19.000 0.110 0.000 0.818 393 A HN 0.243 nan 8.150 nan 0.000 0.443 394 L N -0.606 120.641 121.223 0.039 0.000 2.046 394 L HA -0.194 4.146 4.340 0.000 0.000 0.208 394 L C 2.380 179.270 176.870 0.034 0.000 1.077 394 L CA 2.186 57.057 54.840 0.052 0.000 0.747 394 L CB -0.596 41.499 42.059 0.060 0.000 0.896 394 L HN 0.333 nan 8.230 nan 0.000 0.432 395 Q N 0.468 120.280 119.800 0.019 0.000 2.084 395 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 395 Q C 1.332 177.332 176.000 0.000 0.000 0.978 395 Q CA 1.057 56.868 55.803 0.013 0.000 0.844 395 Q CB -0.909 27.834 28.738 0.009 0.000 0.898 395 Q HN 0.636 nan 8.270 nan 0.000 0.426 399 A N 1.287 124.136 122.820 0.049 0.000 2.251 399 A HA 0.274 4.594 4.320 0.000 0.000 0.209 399 A C 0.672 178.271 177.584 0.026 0.000 1.187 399 A CA -0.028 52.024 52.037 0.026 0.000 0.823 399 A CB -0.349 18.653 19.000 0.003 0.000 0.846 399 A HN 0.145 nan 8.150 nan 0.000 0.486 400 I N 1.724 122.325 120.570 0.050 0.000 2.533 400 I HA 0.106 4.276 4.170 0.000 0.000 0.284 400 I C -2.235 173.914 176.117 0.054 0.000 1.109 400 I CA -1.789 59.528 61.300 0.030 0.000 1.412 400 I CB 0.892 38.897 38.000 0.007 0.000 1.396 400 I HN 0.042 nan 8.210 nan 0.000 0.543 401 P HA 0.013 nan 4.420 nan 0.000 0.264 401 P C 0.756 178.084 177.300 0.046 0.000 1.183 401 P CA 0.697 63.813 63.100 0.027 0.000 0.763 401 P CB 0.579 32.285 31.700 0.010 0.000 0.807 402 G N 1.474 110.304 108.800 0.050 0.000 2.175 402 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 402 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 402 G C 0.335 175.296 174.900 0.102 0.000 0.982 402 G CA -0.054 45.087 45.100 0.068 0.000 0.641 402 G HN 0.588 nan 8.290 nan 0.000 0.527 403 T N 0.816 115.431 114.554 0.100 0.000 2.870 403 T HA 0.474 4.824 4.350 0.000 0.000 0.300 403 T C 1.861 176.555 174.700 -0.011 0.000 0.989 403 T CA 0.376 62.512 62.100 0.060 0.000 1.139 403 T CB 1.204 70.113 68.868 0.069 0.000 0.920 403 T HN 0.239 nan 8.240 nan 0.000 0.537 404 I N 2.411 122.949 120.570 -0.052 0.000 2.731 404 I HA 0.185 4.355 4.170 0.000 0.000 0.260 404 I C 1.238 177.321 176.117 -0.057 0.000 1.138 404 I CA 0.402 61.676 61.300 -0.043 0.000 1.461 404 I CB 0.199 38.176 38.000 -0.038 0.000 1.128 404 I HN 0.617 nan 8.210 nan 0.000 0.438 405 R N 0.654 121.094 120.500 -0.101 0.000 3.062 405 R HA 0.702 5.042 4.340 0.000 0.000 0.279 405 R C -2.026 174.216 176.300 -0.097 0.000 1.003 405 R CA -0.796 55.260 56.100 -0.074 0.000 0.872 405 R CB 1.011 31.289 30.300 -0.037 0.000 1.280 405 R HN -0.133 nan 8.270 nan 0.000 0.516 406 A N 1.789 124.590 122.820 -0.030 0.000 2.574 406 A HA 0.842 5.162 4.320 0.000 0.000 0.297 406 A C -1.239 176.377 177.584 0.052 0.000 1.062 406 A CA -0.959 51.103 52.037 0.043 0.000 0.686 406 A CB 1.786 20.863 19.000 0.129 0.000 1.285 406 A HN 0.936 nan 8.150 nan 0.000 0.403 407 R N 0.492 121.033 120.500 0.068 0.000 2.764 407 R HA 0.775 5.115 4.340 0.000 0.000 0.270 407 R C -1.863 174.458 176.300 0.036 0.000 1.014 407 R CA -0.898 55.224 56.100 0.037 0.000 0.904 407 R CB 1.339 31.642 30.300 0.004 0.000 1.236 407 R HN 0.675 nan 8.270 nan 0.000 0.466 408 L N 2.675 123.913 121.223 0.025 0.000 2.262 408 L HA 0.317 4.658 4.340 0.000 0.000 0.288 408 L C 0.241 177.106 176.870 -0.009 0.000 1.035 408 L CA -0.409 54.435 54.840 0.006 0.000 0.820 408 L CB 1.066 43.143 42.059 0.030 0.000 1.204 408 L HN 0.835 nan 8.230 nan 0.000 0.424 409 L N 5.282 126.453 121.223 -0.087 0.000 2.131 409 L HA 0.058 4.398 4.340 0.000 0.000 0.206 409 L C -0.123 176.790 176.870 0.073 0.000 1.087 409 L CA 0.586 55.392 54.840 -0.057 0.000 0.767 409 L CB -0.422 41.540 42.059 -0.162 0.000 0.917 409 L HN 0.762 nan 8.230 nan 0.000 0.441 410 Y N 0.000 120.327 120.300 0.045 0.000 2.660 410 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 410 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 410 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 410 Y HN 0.000 nan 8.280 nan 0.000 0.758