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 1wy7_1_C DATA FIRST_RESID 3 DATA SEQUENCE TRKKELAIAL SKLKGFKNPK VWLEQYRTPG NAASELLWLA YSLGDIEGKV DATA SEQUENCE VADLGAGTGV LSYGALLLGA KEVICVEVDK EAVDVLIENL GEFKGKFKVF DATA SEQUENCE IGDVSEFNSR VDIVIXNPPF GSQRKHADRP FLLKAFEISD VVYSIHLAKP DATA SEQUENCE EVRRFIEKFS WEHGFVVTHR LTTKIEIPXX XXXXRKKLER ITVDIYRFSK DATA SEQUENCE VINSR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.571 174.700 -0.215 0.000 1.109 3 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 3 T CB 0.000 68.778 68.868 -0.151 0.000 0.612 4 R N 1.255 121.587 120.500 -0.280 0.000 2.105 4 R HA -0.102 3.677 4.340 -0.936 0.000 0.239 4 R C 2.100 177.999 176.300 -0.669 0.000 1.135 4 R CA 1.816 57.670 56.100 -0.411 0.000 0.967 4 R CB -0.230 29.825 30.300 -0.408 0.000 0.861 4 R HN 0.593 nan 8.270 nan 0.000 0.442 5 K N 1.323 121.229 120.400 -0.823 0.000 2.097 5 K HA -0.178 3.580 4.320 -0.936 0.000 0.206 5 K C 1.993 178.373 176.600 -0.366 0.000 1.049 5 K CA 1.526 57.360 56.287 -0.756 0.000 0.933 5 K CB 0.046 32.169 32.500 -0.628 0.000 0.717 5 K HN -0.059 nan 8.250 nan 0.000 0.442 6 K N 0.250 120.488 120.400 -0.269 0.000 2.243 6 K HA -0.065 3.693 4.320 -0.936 0.000 0.201 6 K C 1.616 178.134 176.600 -0.138 0.000 1.051 6 K CA 0.967 57.157 56.287 -0.163 0.000 0.970 6 K CB 0.175 32.602 32.500 -0.121 0.000 0.755 6 K HN 0.192 nan 8.250 nan 0.000 0.465 7 E N 0.420 120.524 120.200 -0.160 0.000 2.072 7 E HA -0.191 3.597 4.350 -0.936 0.000 0.191 7 E C 1.866 178.412 176.600 -0.090 0.000 0.985 7 E CA 0.878 57.212 56.400 -0.109 0.000 0.801 7 E CB 0.015 29.652 29.700 -0.104 0.000 0.750 7 E HN 0.165 nan 8.360 nan 0.000 0.452 8 L N 0.903 122.052 121.223 -0.123 0.000 2.017 8 L HA -0.109 3.670 4.340 -0.936 0.000 0.208 8 L C 2.176 179.018 176.870 -0.048 0.000 1.073 8 L CA 2.070 56.875 54.840 -0.059 0.000 0.745 8 L CB -0.713 41.309 42.059 -0.062 0.000 0.894 8 L HN 0.022 nan 8.230 nan 0.000 0.432 9 A N -0.157 122.619 122.820 -0.074 0.000 1.908 9 A HA -0.209 3.550 4.320 -0.936 0.000 0.218 9 A C 2.290 179.840 177.584 -0.057 0.000 1.181 9 A CA 2.225 54.229 52.037 -0.056 0.000 0.627 9 A CB -0.909 18.055 19.000 -0.061 0.000 0.818 9 A HN 0.532 nan 8.150 nan 0.000 0.445 10 I N -0.422 120.111 120.570 -0.061 0.000 2.226 10 I HA -0.270 3.338 4.170 -0.936 0.000 0.245 10 I C 2.972 179.050 176.117 -0.065 0.000 1.100 10 I CA 1.085 62.350 61.300 -0.057 0.000 1.374 10 I CB -0.424 37.545 38.000 -0.052 0.000 1.057 10 I HN 0.371 nan 8.210 nan 0.000 0.413 11 A N 0.922 123.707 122.820 -0.058 0.000 1.933 11 A HA -0.132 3.626 4.320 -0.936 0.000 0.218 11 A C 2.286 179.775 177.584 -0.160 0.000 1.175 11 A CA 1.290 53.284 52.037 -0.070 0.000 0.628 11 A CB -0.746 18.255 19.000 0.002 0.000 0.814 11 A HN 0.392 nan 8.150 nan 0.000 0.444 12 L N -0.668 120.475 121.223 -0.133 0.000 2.141 12 L HA -0.092 3.686 4.340 -0.936 0.000 0.209 12 L C 2.485 179.255 176.870 -0.166 0.000 1.094 12 L CA 1.168 55.898 54.840 -0.184 0.000 0.763 12 L CB -0.281 41.728 42.059 -0.084 0.000 0.908 12 L HN 0.280 nan 8.230 nan 0.000 0.437 13 S N -0.656 114.977 115.700 -0.112 0.000 2.515 13 S HA -0.041 3.867 4.470 -0.936 0.000 0.231 13 S C 1.626 176.166 174.600 -0.100 0.000 0.987 13 S CA 0.659 58.807 58.200 -0.086 0.000 0.936 13 S CB 0.004 63.169 63.200 -0.057 0.000 0.766 13 S HN 0.235 nan 8.310 nan 0.000 0.528 14 K N 1.155 121.476 120.400 -0.132 0.000 2.426 14 K HA 0.247 4.005 4.320 -0.936 0.000 0.193 14 K C 0.426 176.935 176.600 -0.151 0.000 1.028 14 K CA 0.019 56.232 56.287 -0.123 0.000 1.047 14 K CB -0.416 32.016 32.500 -0.112 0.000 0.821 14 K HN 0.383 nan 8.250 nan 0.000 0.513 15 L N 1.542 122.642 121.223 -0.204 0.000 2.452 15 L HA 0.095 3.874 4.340 -0.936 0.000 0.267 15 L C 0.835 177.619 176.870 -0.144 0.000 1.188 15 L CA -0.254 54.459 54.840 -0.211 0.000 0.821 15 L CB 0.333 42.225 42.059 -0.277 0.000 1.102 15 L HN -0.103 nan 8.230 nan 0.000 0.470 16 K N 1.106 121.427 120.400 -0.132 0.000 2.295 16 K HA 0.256 4.014 4.320 -0.936 0.000 0.270 16 K C 0.259 176.773 176.600 -0.142 0.000 1.011 16 K CA -0.139 56.081 56.287 -0.111 0.000 0.953 16 K CB 1.059 33.501 32.500 -0.097 0.000 0.956 16 K HN 0.805 nan 8.250 nan 0.000 0.477 17 G N 1.362 110.102 108.800 -0.099 0.000 2.532 17 G HA2 0.379 3.778 3.960 -0.936 0.000 0.291 17 G HA3 0.379 3.778 3.960 -0.936 0.000 0.291 17 G C -0.719 174.110 174.900 -0.120 0.000 1.349 17 G CA -0.764 44.281 45.100 -0.091 0.000 1.038 17 G HN 0.357 nan 8.290 nan 0.000 0.518 18 F N 0.103 120.022 119.950 -0.051 0.000 2.529 18 F HA 0.221 4.193 4.527 -0.925 0.000 0.365 18 F C 1.798 177.571 175.800 -0.045 0.000 1.102 18 F CA 0.060 58.025 58.000 -0.057 0.000 1.271 18 F CB 1.305 40.258 39.000 -0.078 0.000 1.120 18 F HN 0.406 nan 8.300 nan 0.000 0.579 19 K N 1.454 121.929 120.400 0.125 0.000 2.026 19 K HA -0.113 3.646 4.320 -0.936 0.000 0.208 19 K C -0.132 176.509 176.600 0.068 0.000 1.048 19 K CA 1.503 57.831 56.287 0.068 0.000 0.929 19 K CB -0.118 32.407 32.500 0.043 0.000 0.713 19 K HN 0.509 nan 8.250 nan 0.000 0.439 20 N N 0.532 119.275 118.700 0.073 0.000 2.725 20 N HA 0.152 4.331 4.740 -0.936 0.000 0.248 20 N C -2.882 172.602 175.510 -0.044 0.000 1.402 20 N CA -1.140 51.923 53.050 0.021 0.000 0.766 20 N CB 1.148 39.649 38.487 0.022 0.000 1.223 20 N HN -0.011 nan 8.380 nan 0.000 0.515 21 P HA -0.045 nan 4.420 nan 0.000 0.260 21 P C -0.697 176.372 177.300 -0.384 0.000 1.172 21 P CA 0.273 63.200 63.100 -0.289 0.000 0.760 21 P CB 0.810 32.355 31.700 -0.258 0.000 0.773 22 K N 2.751 122.780 120.400 -0.618 0.000 2.266 22 K HA 0.177 3.935 4.320 -0.936 0.000 0.274 22 K C 1.364 177.419 176.600 -0.907 0.000 1.090 22 K CA -0.668 54.979 56.287 -1.066 0.000 0.925 22 K CB 0.915 32.478 32.500 -1.561 0.000 1.225 22 K HN 0.119 nan 8.250 nan 0.000 0.458 23 V N 2.060 121.661 119.914 -0.522 0.000 2.324 23 V HA -0.253 3.305 4.120 -0.936 0.000 0.250 23 V C 1.750 177.755 176.094 -0.149 0.000 1.060 23 V CA 1.979 64.142 62.300 -0.228 0.000 1.042 23 V CB -0.567 31.242 31.823 -0.023 0.000 0.650 23 V HN 0.936 nan 8.190 nan 0.000 0.450 24 W N -0.407 120.862 121.300 -0.051 0.000 2.538 24 W HA 0.033 4.689 4.660 -0.007 0.000 0.254 24 W C 1.371 177.860 176.519 -0.049 0.000 1.249 24 W CA 0.546 57.867 57.345 -0.040 0.000 1.253 24 W CB -0.667 28.777 29.460 -0.027 0.000 1.130 24 W HN 0.171 nan 8.180 nan 0.000 0.618 25 L N 1.344 122.330 121.223 -0.395 0.000 2.857 25 L HA 0.210 3.988 4.340 -0.936 0.000 0.249 25 L C 0.538 177.224 176.870 -0.307 0.000 1.172 25 L CA -0.198 54.471 54.840 -0.285 0.000 0.980 25 L CB -0.560 41.266 42.059 -0.388 0.000 1.299 25 L HN -0.022 nan 8.230 nan 0.000 0.535 26 E N 1.119 121.155 120.200 -0.273 0.000 2.210 26 E HA -0.252 3.536 4.350 -0.936 0.000 0.201 26 E C -0.239 176.113 176.600 -0.412 0.000 1.339 26 E CA 0.301 56.562 56.400 -0.232 0.000 0.699 26 E CB -1.110 28.473 29.700 -0.195 0.000 1.126 26 E HN 0.581 nan 8.360 nan 0.000 0.355 27 Q N 0.925 120.398 119.800 -0.544 0.000 2.423 27 Q HA 0.280 4.059 4.340 -0.936 0.000 0.235 27 Q C -0.564 174.961 176.000 -0.792 0.000 1.100 27 Q CA -0.037 55.191 55.803 -0.959 0.000 0.908 27 Q CB 0.056 28.004 28.738 -1.317 0.000 1.312 27 Q HN 0.333 nan 8.270 nan 0.000 0.497 28 Y N -0.824 119.202 120.300 -0.458 0.000 2.470 28 Y HA 0.463 4.448 4.550 -0.940 0.000 0.341 28 Y C -0.546 175.421 175.900 0.112 0.000 1.021 28 Y CA -1.808 56.208 58.100 -0.140 0.000 1.025 28 Y CB 0.794 39.183 38.460 -0.118 0.000 1.266 28 Y HN 0.393 nan 8.280 nan 0.000 0.448 29 R N 0.991 121.708 120.500 0.362 0.000 2.623 29 R HA 0.304 4.082 4.340 -0.936 0.000 0.271 29 R C -0.757 175.663 176.300 0.200 0.000 1.043 29 R CA -0.220 56.019 56.100 0.231 0.000 1.083 29 R CB 0.181 30.560 30.300 0.132 0.000 0.974 29 R HN 0.728 nan 8.270 nan 0.000 0.436 30 T N 5.418 120.023 114.554 0.086 0.000 2.817 30 T HA 0.120 3.909 4.350 -0.936 0.000 0.295 30 T C -2.105 172.664 174.700 0.115 0.000 0.958 30 T CA -0.659 61.516 62.100 0.125 0.000 1.157 30 T CB 0.605 69.504 68.868 0.051 0.000 0.898 30 T HN 0.513 nan 8.240 nan 0.000 0.536 31 P HA 0.073 nan 4.420 nan 0.000 0.265 31 P C 1.243 178.570 177.300 0.045 0.000 1.187 31 P CA 0.010 63.157 63.100 0.077 0.000 0.766 31 P CB 0.388 32.130 31.700 0.069 0.000 0.820 32 G N 3.427 112.236 108.800 0.015 0.000 2.469 32 G HA2 -0.326 3.072 3.960 -0.936 0.000 0.220 32 G HA3 -0.326 3.072 3.960 -0.936 0.000 0.220 32 G C 1.235 176.136 174.900 0.002 0.000 1.136 32 G CA 1.259 46.358 45.100 -0.003 0.000 0.759 32 G HN 0.718 nan 8.290 nan 0.000 0.562 33 N N 0.895 119.598 118.700 0.005 0.000 2.080 33 N HA 0.112 4.290 4.740 -0.936 0.000 0.189 33 N C 2.315 177.840 175.510 0.025 0.000 1.036 33 N CA 1.661 54.713 53.050 0.003 0.000 0.846 33 N CB -0.507 37.980 38.487 -0.000 0.000 1.015 33 N HN 0.257 nan 8.380 nan 0.000 0.423 34 A N 0.663 123.510 122.820 0.045 0.000 1.898 34 A HA 0.138 3.896 4.320 -0.936 0.000 0.216 34 A C 2.489 180.118 177.584 0.074 0.000 1.181 34 A CA 1.635 53.714 52.037 0.069 0.000 0.620 34 A CB -1.269 17.788 19.000 0.095 0.000 0.819 34 A HN 0.542 nan 8.150 nan 0.000 0.442 35 A N -0.833 122.025 122.820 0.063 0.000 1.902 35 A HA -0.127 3.632 4.320 -0.936 0.000 0.217 35 A C 2.484 180.104 177.584 0.060 0.000 1.181 35 A CA 2.195 54.266 52.037 0.057 0.000 0.623 35 A CB -0.996 18.027 19.000 0.039 0.000 0.818 35 A HN 0.535 nan 8.150 nan 0.000 0.443 36 S N -0.903 114.826 115.700 0.047 0.000 2.368 36 S HA -0.165 3.743 4.470 -0.936 0.000 0.225 36 S C 2.004 176.667 174.600 0.105 0.000 1.030 36 S CA 1.512 59.743 58.200 0.053 0.000 0.999 36 S CB -0.355 62.836 63.200 -0.015 0.000 0.844 36 S HN 0.563 nan 8.310 nan 0.000 0.459 37 E N 1.015 121.268 120.200 0.088 0.000 2.051 37 E HA -0.117 3.672 4.350 -0.936 0.000 0.192 37 E C 2.167 178.852 176.600 0.142 0.000 0.991 37 E CA 1.003 57.474 56.400 0.119 0.000 0.799 37 E CB -0.671 29.082 29.700 0.088 0.000 0.748 37 E HN 0.538 nan 8.360 nan 0.000 0.449 38 L N 0.647 121.937 121.223 0.112 0.000 2.017 38 L HA -0.186 3.593 4.340 -0.936 0.000 0.208 38 L C 2.459 179.329 176.870 -0.001 0.000 1.073 38 L CA 1.099 55.995 54.840 0.093 0.000 0.745 38 L CB -0.180 41.941 42.059 0.104 0.000 0.894 38 L HN 0.103 nan 8.230 nan 0.000 0.432 39 L N -1.506 119.736 121.223 0.032 0.000 2.056 39 L HA -0.258 3.521 4.340 -0.936 0.000 0.207 39 L C 2.454 179.378 176.870 0.090 0.000 1.078 39 L CA 1.495 56.338 54.840 0.006 0.000 0.749 39 L CB -0.703 41.388 42.059 0.053 0.000 0.901 39 L HN 0.546 nan 8.230 nan 0.000 0.433 40 W N 0.547 121.836 121.300 -0.019 0.000 2.388 40 W HA -0.230 3.868 4.660 -0.937 0.000 0.294 40 W C 2.352 178.907 176.519 0.061 0.000 1.212 40 W CA 1.223 58.594 57.345 0.044 0.000 1.271 40 W CB 0.093 29.571 29.460 0.031 0.000 1.126 40 W HN 0.191 nan 8.180 nan 0.000 0.535 41 L N 1.878 123.177 121.223 0.127 0.000 1.994 41 L HA -0.116 3.663 4.340 -0.936 0.000 0.208 41 L C 2.515 179.330 176.870 -0.092 0.000 1.071 41 L CA 3.151 58.008 54.840 0.028 0.000 0.745 41 L CB -1.312 40.799 42.059 0.086 0.000 0.892 41 L HN -0.092 nan 8.230 nan 0.000 0.431 42 A N -1.344 121.328 122.820 -0.248 0.000 1.908 42 A HA -0.301 3.457 4.320 -0.936 0.000 0.218 42 A C 2.345 179.802 177.584 -0.213 0.000 1.181 42 A CA 1.981 53.743 52.037 -0.459 0.000 0.627 42 A CB -1.341 17.049 19.000 -1.016 0.000 0.818 42 A HN 0.709 nan 8.150 nan 0.000 0.445 43 Y N 1.708 121.814 120.300 -0.323 0.000 2.145 43 Y HA -0.254 3.734 4.550 -0.936 0.000 0.286 43 Y C 2.908 178.590 175.900 -0.362 0.000 1.145 43 Y CA 2.359 60.249 58.100 -0.351 0.000 1.148 43 Y CB -0.267 37.901 38.460 -0.488 0.000 0.981 43 Y HN 0.444 nan 8.280 nan 0.000 0.507 44 S N -0.046 115.391 115.700 -0.439 0.000 2.440 44 S HA -0.184 3.724 4.470 -0.936 0.000 0.238 44 S C 1.544 175.976 174.600 -0.280 0.000 1.010 44 S CA 1.563 59.513 58.200 -0.417 0.000 0.972 44 S CB -0.864 62.175 63.200 -0.270 0.000 0.774 44 S HN 0.538 nan 8.310 nan 0.000 0.501 45 L N 0.864 121.965 121.223 -0.203 0.000 2.592 45 L HA 0.363 4.142 4.340 -0.936 0.000 0.227 45 L C 1.652 178.454 176.870 -0.113 0.000 1.127 45 L CA 0.247 55.020 54.840 -0.111 0.000 0.884 45 L CB -0.424 41.611 42.059 -0.040 0.000 1.065 45 L HN 0.567 nan 8.230 nan 0.000 0.457 46 G N 0.216 108.890 108.800 -0.211 0.000 2.147 46 G HA2 -0.250 3.148 3.960 -0.936 0.000 0.244 46 G HA3 -0.250 3.148 3.960 -0.936 0.000 0.244 46 G C 0.142 174.989 174.900 -0.088 0.000 1.005 46 G CA 0.215 45.204 45.100 -0.184 0.000 0.713 46 G HN 0.337 nan 8.290 nan 0.000 0.515 47 D N -0.537 119.829 120.400 -0.057 0.000 2.427 47 D HA 0.452 4.530 4.640 -0.936 0.000 0.224 47 D C 1.837 178.134 176.300 -0.005 0.000 1.157 47 D CA -0.020 54.000 54.000 0.034 0.000 0.828 47 D CB 0.289 41.208 40.800 0.198 0.000 0.974 47 D HN 0.531 nan 8.370 nan 0.000 0.498 48 I N -0.815 119.735 120.570 -0.033 0.000 4.079 48 I HA 0.040 3.649 4.170 -0.936 0.000 0.276 48 I C 0.612 176.739 176.117 0.017 0.000 1.146 48 I CA -0.206 61.093 61.300 -0.001 0.000 1.324 48 I CB 1.016 39.035 38.000 0.031 0.000 1.638 48 I HN -0.212 nan 8.210 nan 0.000 0.436 49 E N 1.732 121.946 120.200 0.024 0.000 2.498 49 E HA 0.126 3.915 4.350 -0.936 0.000 0.252 49 E C 0.887 177.488 176.600 0.002 0.000 1.025 49 E CA 0.986 57.403 56.400 0.028 0.000 0.938 49 E CB 0.214 29.925 29.700 0.017 0.000 0.947 49 E HN 0.506 nan 8.360 nan 0.000 0.478 50 G N 3.904 112.708 108.800 0.008 0.000 2.168 50 G HA2 -0.255 3.144 3.960 -0.936 0.000 0.263 50 G HA3 -0.255 3.144 3.960 -0.936 0.000 0.263 50 G C -0.016 174.891 174.900 0.011 0.000 0.977 50 G CA 0.253 45.357 45.100 0.007 0.000 0.659 50 G HN 0.425 nan 8.290 nan 0.000 0.533 51 K N -0.032 120.376 120.400 0.013 0.000 2.098 51 K HA 0.620 4.379 4.320 -0.936 0.000 0.258 51 K C 0.248 176.867 176.600 0.031 0.000 0.973 51 K CA -0.797 55.505 56.287 0.026 0.000 0.898 51 K CB 2.140 34.661 32.500 0.035 0.000 1.057 51 K HN 0.064 nan 8.250 nan 0.000 0.447 52 V N 2.857 122.798 119.914 0.046 0.000 2.368 52 V HA 0.145 3.703 4.120 -0.936 0.000 0.266 52 V C -0.051 176.084 176.094 0.068 0.000 1.045 52 V CA -0.664 61.669 62.300 0.055 0.000 0.899 52 V CB 1.053 32.915 31.823 0.064 0.000 1.006 52 V HN 0.347 nan 8.190 nan 0.000 0.470 53 V N 4.355 124.303 119.914 0.056 0.000 2.483 53 V HA 0.795 4.353 4.120 -0.936 0.000 0.295 53 V C 0.386 176.510 176.094 0.049 0.000 1.035 53 V CA -0.609 61.725 62.300 0.057 0.000 0.896 53 V CB 1.803 33.643 31.823 0.028 0.000 0.986 53 V HN 0.900 nan 8.190 nan 0.000 0.447 54 A N 2.506 125.353 122.820 0.045 0.000 2.303 54 A HA 0.659 4.418 4.320 -0.936 0.000 0.320 54 A C -0.656 176.905 177.584 -0.039 0.000 1.192 54 A CA -0.410 51.610 52.037 -0.028 0.000 0.821 54 A CB 0.870 19.837 19.000 -0.054 0.000 1.188 54 A HN 0.777 nan 8.150 nan 0.000 0.492 55 D N 3.081 123.438 120.400 -0.070 0.000 2.473 55 D HA 0.407 4.485 4.640 -0.936 0.000 0.226 55 D C -1.034 175.227 176.300 -0.064 0.000 1.089 55 D CA -0.243 53.733 54.000 -0.039 0.000 0.883 55 D CB 0.510 41.294 40.800 -0.028 0.000 1.029 55 D HN 0.201 nan 8.370 nan 0.000 0.517 56 L N 3.083 124.290 121.223 -0.027 0.000 2.313 56 L HA 0.422 4.200 4.340 -0.936 0.000 0.282 56 L C 1.534 178.504 176.870 0.166 0.000 1.092 56 L CA 0.340 55.197 54.840 0.028 0.000 0.831 56 L CB 0.947 43.061 42.059 0.092 0.000 1.159 56 L HN 0.697 nan 8.230 nan 0.000 0.442 57 G N 3.025 111.945 108.800 0.201 0.000 2.256 57 G HA2 -0.213 3.185 3.960 -0.936 0.000 0.272 57 G HA3 -0.213 3.185 3.960 -0.936 0.000 0.272 57 G C 1.052 175.976 174.900 0.040 0.000 1.076 57 G CA 0.455 45.663 45.100 0.180 0.000 0.882 57 G HN 1.020 nan 8.290 nan 0.000 0.497 58 A N -0.529 122.308 122.820 0.028 0.000 2.032 58 A HA 0.339 4.098 4.320 -0.936 0.000 0.221 58 A C 3.236 180.808 177.584 -0.021 0.000 1.165 58 A CA 2.304 54.336 52.037 -0.008 0.000 0.645 58 A CB -0.687 18.306 19.000 -0.012 0.000 0.807 58 A HN 2.716 nan 8.150 nan 0.000 0.453 59 G N -1.628 107.193 108.800 0.036 0.000 2.690 59 G HA2 -0.445 2.954 3.960 -0.936 0.000 0.334 59 G HA3 -0.445 2.954 3.960 -0.936 0.000 0.334 59 G C 1.156 175.893 174.900 -0.271 0.000 1.250 59 G CA 1.336 46.477 45.100 0.069 0.000 0.994 59 G HN 0.683 nan 8.290 nan 0.000 0.549 60 T N 1.624 115.848 114.554 -0.550 0.000 3.113 60 T HA 0.388 4.177 4.350 -0.936 0.000 0.256 60 T C 1.849 176.388 174.700 -0.268 0.000 1.131 60 T CA 1.933 63.708 62.100 -0.542 0.000 1.074 60 T CB -0.652 67.808 68.868 -0.680 0.000 0.944 60 T HN 2.375 nan 8.240 nan 0.000 0.516 61 G N 0.339 109.033 108.800 -0.178 0.000 2.132 61 G HA2 -0.253 3.146 3.960 -0.936 0.000 0.228 61 G HA3 -0.253 3.146 3.960 -0.936 0.000 0.228 61 G C 0.971 175.841 174.900 -0.050 0.000 1.000 61 G CA 0.267 45.303 45.100 -0.108 0.000 0.693 61 G HN 0.417 nan 8.290 nan 0.000 0.515 62 V N 0.606 120.480 119.914 -0.066 0.000 2.255 62 V HA -0.203 3.355 4.120 -0.936 0.000 0.247 62 V C 2.937 179.043 176.094 0.021 0.000 1.051 62 V CA 2.449 64.728 62.300 -0.034 0.000 1.018 62 V CB -0.566 31.231 31.823 -0.043 0.000 0.641 62 V HN 0.506 nan 8.190 nan 0.000 0.445 63 L N -0.306 120.918 121.223 0.002 0.000 2.093 63 L HA -0.137 3.641 4.340 -0.936 0.000 0.208 63 L C 2.619 179.488 176.870 -0.002 0.000 1.085 63 L CA 1.598 56.442 54.840 0.007 0.000 0.755 63 L CB -0.653 41.406 42.059 -0.000 0.000 0.904 63 L HN 0.311 nan 8.230 nan 0.000 0.435 64 S N -1.035 114.655 115.700 -0.017 0.000 2.368 64 S HA -0.218 3.690 4.470 -0.936 0.000 0.224 64 S C 1.862 176.413 174.600 -0.082 0.000 1.029 64 S CA 1.115 59.281 58.200 -0.057 0.000 0.988 64 S CB -0.415 62.738 63.200 -0.078 0.000 0.838 64 S HN 0.372 nan 8.310 nan 0.000 0.462 65 Y N 2.519 122.744 120.300 -0.125 0.000 2.097 65 Y HA -0.135 3.853 4.550 -0.936 0.000 0.282 65 Y C 2.452 178.284 175.900 -0.113 0.000 1.152 65 Y CA 1.425 59.481 58.100 -0.072 0.000 1.136 65 Y CB -1.076 37.393 38.460 0.015 0.000 0.975 65 Y HN 0.218 nan 8.280 nan 0.000 0.498 66 G N -0.330 108.598 108.800 0.214 0.000 2.440 66 G HA2 -0.292 3.106 3.960 -0.936 0.000 0.218 66 G HA3 -0.292 3.106 3.960 -0.936 0.000 0.218 66 G C 1.833 176.699 174.900 -0.057 0.000 1.154 66 G CA 1.205 46.375 45.100 0.117 0.000 0.767 66 G HN 0.638 nan 8.290 nan 0.000 0.552 67 A N 0.599 123.359 122.820 -0.099 0.000 1.877 67 A HA 0.050 3.809 4.320 -0.936 0.000 0.216 67 A C 2.380 179.813 177.584 -0.253 0.000 1.186 67 A CA 1.429 53.385 52.037 -0.136 0.000 0.620 67 A CB -0.432 18.505 19.000 -0.105 0.000 0.822 67 A HN 0.278 nan 8.150 nan 0.000 0.443 68 L N -0.369 120.578 121.223 -0.460 0.000 2.017 68 L HA -0.141 3.637 4.340 -0.936 0.000 0.208 68 L C 2.496 178.894 176.870 -0.786 0.000 1.073 68 L CA 1.435 55.785 54.840 -0.817 0.000 0.745 68 L CB -1.367 39.700 42.059 -1.653 0.000 0.894 68 L HN 0.442 nan 8.230 nan 0.000 0.432 69 L N -0.582 120.244 121.223 -0.661 0.000 2.127 69 L HA -0.189 3.590 4.340 -0.936 0.000 0.211 69 L C 1.896 178.688 176.870 -0.129 0.000 1.089 69 L CA 1.457 56.171 54.840 -0.211 0.000 0.757 69 L CB -0.301 41.758 42.059 -0.000 0.000 0.899 69 L HN 0.223 nan 8.230 nan 0.000 0.434 70 L N 0.143 121.264 121.223 -0.170 0.000 2.627 70 L HA 0.264 4.042 4.340 -0.936 0.000 0.232 70 L C 1.412 178.244 176.870 -0.062 0.000 1.150 70 L CA 0.936 55.660 54.840 -0.192 0.000 0.917 70 L CB -0.594 41.314 42.059 -0.252 0.000 1.104 70 L HN 0.460 nan 8.230 nan 0.000 0.445 71 G N -1.290 107.464 108.800 -0.077 0.000 2.134 71 G HA2 -0.171 3.228 3.960 -0.936 0.000 0.209 71 G HA3 -0.171 3.228 3.960 -0.936 0.000 0.209 71 G C 0.542 175.424 174.900 -0.031 0.000 0.993 71 G CA -0.050 45.038 45.100 -0.020 0.000 0.669 71 G HN 0.631 nan 8.290 nan 0.000 0.519 72 A N 0.094 122.865 122.820 -0.082 0.000 2.511 72 A HA 0.602 4.360 4.320 -0.936 0.000 0.242 72 A C 1.418 178.974 177.584 -0.046 0.000 1.069 72 A CA 1.383 53.385 52.037 -0.059 0.000 0.763 72 A CB 0.391 19.338 19.000 -0.088 0.000 1.001 72 A HN 0.682 nan 8.150 nan 0.000 0.498 73 K N 1.010 121.403 120.400 -0.011 0.000 2.057 73 K HA -0.148 3.611 4.320 -0.936 0.000 0.207 73 K C 0.500 177.104 176.600 0.008 0.000 1.049 73 K CA 1.920 58.209 56.287 0.003 0.000 0.931 73 K CB -0.028 32.481 32.500 0.015 0.000 0.714 73 K HN 0.932 nan 8.250 nan 0.000 0.440 74 E N -1.825 118.383 120.200 0.012 0.000 2.401 74 E HA 0.356 4.144 4.350 -0.936 0.000 0.280 74 E C -1.599 175.025 176.600 0.040 0.000 1.039 74 E CA -1.163 55.258 56.400 0.034 0.000 0.814 74 E CB 1.805 31.535 29.700 0.051 0.000 1.275 74 E HN -0.125 nan 8.360 nan 0.000 0.448 75 V N 2.083 122.040 119.914 0.072 0.000 2.735 75 V HA 0.479 4.038 4.120 -0.936 0.000 0.310 75 V C -0.534 175.632 176.094 0.119 0.000 1.061 75 V CA -0.713 61.628 62.300 0.068 0.000 0.913 75 V CB 1.739 33.576 31.823 0.023 0.000 1.005 75 V HN 0.655 nan 8.190 nan 0.000 0.428 76 I N 3.223 123.845 120.570 0.086 0.000 2.359 76 I HA 0.339 3.947 4.170 -0.936 0.000 0.284 76 I C -0.440 175.681 176.117 0.008 0.000 1.018 76 I CA -0.216 61.143 61.300 0.099 0.000 1.173 76 I CB 1.238 39.320 38.000 0.138 0.000 1.326 76 I HN 0.519 nan 8.210 nan 0.000 0.462 77 C N 6.506 125.852 119.300 0.075 0.000 2.373 77 C HA 0.363 4.261 4.460 -0.936 0.000 0.354 77 C C 0.646 175.648 174.990 0.021 0.000 1.249 77 C CA -0.688 58.350 59.018 0.032 0.000 1.784 77 C CB -0.202 27.586 27.740 0.080 0.000 2.408 77 C HN 0.430 nan 8.230 nan 0.000 0.542 78 V N 3.989 123.854 119.914 -0.082 0.000 2.347 78 V HA 0.570 4.129 4.120 -0.936 0.000 0.280 78 V C -0.190 175.926 176.094 0.036 0.000 1.021 78 V CA 0.113 62.375 62.300 -0.063 0.000 0.847 78 V CB 1.267 32.867 31.823 -0.373 0.000 0.990 78 V HN 0.887 nan 8.190 nan 0.000 0.444 79 E N 3.474 123.739 120.200 0.108 0.000 2.321 79 E HA 0.365 4.154 4.350 -0.936 0.000 0.278 79 E C -0.379 176.289 176.600 0.114 0.000 0.902 79 E CA -0.523 55.940 56.400 0.105 0.000 0.758 79 E CB 2.245 31.995 29.700 0.084 0.000 1.213 79 E HN 0.175 nan 8.360 nan 0.000 0.426 80 V N 2.814 122.794 119.914 0.110 0.000 3.235 80 V HA 0.145 3.704 4.120 -0.936 0.000 0.259 80 V C -0.179 175.966 176.094 0.085 0.000 1.133 80 V CA 1.192 63.552 62.300 0.100 0.000 1.128 80 V CB -0.017 31.870 31.823 0.106 0.000 0.757 80 V HN 0.672 nan 8.190 nan 0.000 0.469 81 D N -0.070 120.380 120.400 0.084 0.000 2.373 81 D HA 0.180 4.259 4.640 -0.936 0.000 0.227 81 D C 1.144 177.487 176.300 0.072 0.000 1.091 81 D CA -0.093 53.954 54.000 0.078 0.000 0.840 81 D CB 1.259 42.101 40.800 0.070 0.000 1.060 81 D HN 0.056 nan 8.370 nan 0.000 0.502 82 K N 2.637 123.072 120.400 0.059 0.000 2.103 82 K HA -0.184 3.575 4.320 -0.936 0.000 0.207 82 K C 1.035 177.663 176.600 0.046 0.000 1.048 82 K CA 1.248 57.563 56.287 0.046 0.000 0.930 82 K CB 0.237 32.759 32.500 0.037 0.000 0.716 82 K HN 0.539 nan 8.250 nan 0.000 0.444 83 E N -0.336 119.897 120.200 0.055 0.000 2.204 83 E HA -0.181 3.608 4.350 -0.936 0.000 0.195 83 E C 1.780 178.411 176.600 0.052 0.000 0.990 83 E CA 0.963 57.395 56.400 0.054 0.000 0.821 83 E CB -0.024 29.715 29.700 0.065 0.000 0.750 83 E HN 0.395 nan 8.360 nan 0.000 0.477 84 A N 0.603 123.468 122.820 0.075 0.000 1.930 84 A HA -0.072 3.686 4.320 -0.936 0.000 0.215 84 A C 2.415 179.971 177.584 -0.047 0.000 1.176 84 A CA 0.635 52.692 52.037 0.032 0.000 0.632 84 A CB -0.307 18.795 19.000 0.171 0.000 0.819 84 A HN 0.107 nan 8.150 nan 0.000 0.445 85 V N 0.785 120.703 119.914 0.007 0.000 2.490 85 V HA -0.272 3.286 4.120 -0.936 0.000 0.250 85 V C 2.234 178.331 176.094 0.005 0.000 1.061 85 V CA 2.395 64.702 62.300 0.012 0.000 1.064 85 V CB -0.897 30.953 31.823 0.045 0.000 0.670 85 V HN 0.742 nan 8.190 nan 0.000 0.461 86 D N 0.322 120.723 120.400 0.002 0.000 2.104 86 D HA -0.173 3.906 4.640 -0.936 0.000 0.194 86 D C 1.964 178.249 176.300 -0.026 0.000 0.994 86 D CA 1.748 55.748 54.000 0.001 0.000 0.830 86 D CB -0.048 40.754 40.800 0.003 0.000 0.959 86 D HN 0.234 nan 8.370 nan 0.000 0.452 87 V N 0.954 120.825 119.914 -0.072 0.000 2.427 87 V HA -0.146 3.412 4.120 -0.936 0.000 0.248 87 V C 2.421 178.441 176.094 -0.124 0.000 1.051 87 V CA 0.986 63.217 62.300 -0.116 0.000 1.048 87 V CB -0.539 31.163 31.823 -0.203 0.000 0.666 87 V HN 0.404 nan 8.190 nan 0.000 0.456 88 L N 0.263 121.408 121.223 -0.130 0.000 1.990 88 L HA -0.192 3.587 4.340 -0.936 0.000 0.213 88 L C 2.477 179.280 176.870 -0.112 0.000 1.072 88 L CA 2.374 57.136 54.840 -0.131 0.000 0.755 88 L CB -0.916 41.091 42.059 -0.088 0.000 0.889 88 L HN 0.194 nan 8.230 nan 0.000 0.432 89 I N 0.410 120.976 120.570 -0.008 0.000 2.208 89 I HA -0.306 3.302 4.170 -0.936 0.000 0.245 89 I C 2.645 178.796 176.117 0.055 0.000 1.097 89 I CA 1.715 63.075 61.300 0.099 0.000 1.363 89 I CB -1.130 36.961 38.000 0.152 0.000 1.051 89 I HN 0.462 nan 8.210 nan 0.000 0.413 90 E N 0.877 121.084 120.200 0.011 0.000 2.072 90 E HA -0.207 3.581 4.350 -0.936 0.000 0.191 90 E C 1.969 178.563 176.600 -0.010 0.000 0.985 90 E CA 1.145 57.548 56.400 0.005 0.000 0.801 90 E CB 0.052 29.744 29.700 -0.012 0.000 0.750 90 E HN 0.350 nan 8.360 nan 0.000 0.452 91 N N 0.379 119.054 118.700 -0.041 0.000 2.166 91 N HA -0.124 4.055 4.740 -0.936 0.000 0.186 91 N C 1.353 176.915 175.510 0.087 0.000 1.019 91 N CA 0.980 54.024 53.050 -0.010 0.000 0.856 91 N CB -0.051 38.401 38.487 -0.059 0.000 0.993 91 N HN 0.272 nan 8.380 nan 0.000 0.426 92 L N -0.026 121.160 121.223 -0.061 0.000 2.629 92 L HA 0.224 4.003 4.340 -0.936 0.000 0.230 92 L C 2.015 178.880 176.870 -0.008 0.000 1.151 92 L CA -0.249 54.519 54.840 -0.120 0.000 0.924 92 L CB -0.333 41.241 42.059 -0.808 0.000 1.137 92 L HN 0.074 nan 8.230 nan 0.000 0.457 93 G N 1.526 110.347 108.800 0.035 0.000 2.505 93 G HA2 -0.315 3.084 3.960 -0.936 0.000 0.220 93 G HA3 -0.315 3.084 3.960 -0.936 0.000 0.220 93 G C 1.361 176.262 174.900 0.001 0.000 1.145 93 G CA 1.136 46.282 45.100 0.076 0.000 0.761 93 G HN 0.719 nan 8.290 nan 0.000 0.571 94 E N -0.565 119.517 120.200 -0.196 0.000 2.478 94 E HA 0.055 3.844 4.350 -0.936 0.000 0.198 94 E C 0.859 177.165 176.600 -0.491 0.000 1.046 94 E CA 0.234 56.399 56.400 -0.391 0.000 0.870 94 E CB -0.283 29.066 29.700 -0.585 0.000 0.818 94 E HN 0.536 nan 8.360 nan 0.000 0.527 95 F N 2.468 122.453 119.950 0.060 0.000 2.772 95 F HA 0.211 4.176 4.527 -0.937 0.000 0.302 95 F C 0.021 175.967 175.800 0.243 0.000 1.136 95 F CA -1.172 56.888 58.000 0.099 0.000 1.322 95 F CB 0.362 39.383 39.000 0.035 0.000 0.967 95 F HN -0.156 nan 8.300 nan 0.000 0.513 96 K N 0.227 120.806 120.400 0.298 0.000 2.513 96 K HA 0.111 3.870 4.320 -0.936 0.000 0.275 96 K C 1.175 177.807 176.600 0.053 0.000 1.025 96 K CA 0.906 57.297 56.287 0.173 0.000 1.125 96 K CB -0.117 32.432 32.500 0.081 0.000 0.843 96 K HN 0.461 nan 8.250 nan 0.000 0.486 97 G N 2.841 111.563 108.800 -0.129 0.000 2.205 97 G HA2 -0.335 3.064 3.960 -0.936 0.000 0.261 97 G HA3 -0.335 3.064 3.960 -0.936 0.000 0.261 97 G C 0.675 175.545 174.900 -0.051 0.000 0.980 97 G CA 0.626 45.658 45.100 -0.113 0.000 0.632 97 G HN 0.683 nan 8.290 nan 0.000 0.533 98 K N -0.571 119.862 120.400 0.056 0.000 2.358 98 K HA 0.408 4.166 4.320 -0.936 0.000 0.197 98 K C 0.355 177.062 176.600 0.178 0.000 1.025 98 K CA 0.325 56.685 56.287 0.122 0.000 1.104 98 K CB 0.255 32.861 32.500 0.177 0.000 0.855 98 K HN 0.598 nan 8.250 nan 0.000 0.531 99 F N -0.684 119.293 119.950 0.046 0.000 2.588 99 F HA 0.584 4.549 4.527 -0.937 0.000 0.314 99 F C -1.020 174.812 175.800 0.054 0.000 1.069 99 F CA -1.300 56.724 58.000 0.039 0.000 0.931 99 F CB 1.277 40.300 39.000 0.040 0.000 1.260 99 F HN -0.418 nan 8.300 nan 0.000 0.465 100 K N 1.910 122.423 120.400 0.188 0.000 2.328 100 K HA 0.778 4.537 4.320 -0.936 0.000 0.246 100 K C -1.718 175.021 176.600 0.233 0.000 0.955 100 K CA -1.287 55.070 56.287 0.117 0.000 0.817 100 K CB 2.984 35.560 32.500 0.126 0.000 1.208 100 K HN 0.543 nan 8.250 nan 0.000 0.432 101 V N 2.304 122.334 119.914 0.193 0.000 2.444 101 V HA 0.359 3.917 4.120 -0.936 0.000 0.294 101 V C -1.294 174.925 176.094 0.210 0.000 1.022 101 V CA -0.777 61.647 62.300 0.207 0.000 0.850 101 V CB 0.944 32.875 31.823 0.179 0.000 0.992 101 V HN 0.637 nan 8.190 nan 0.000 0.426 102 F N 6.363 126.365 119.950 0.086 0.000 2.325 102 F HA 0.675 4.639 4.527 -0.938 0.000 0.369 102 F C -0.394 175.446 175.800 0.067 0.000 1.095 102 F CA -0.830 57.234 58.000 0.107 0.000 1.082 102 F CB 0.953 40.067 39.000 0.190 0.000 1.289 102 F HN 0.347 nan 8.300 nan 0.000 0.462 103 I N 5.794 126.287 120.570 -0.128 0.000 2.291 103 I HA 0.675 4.284 4.170 -0.936 0.000 0.292 103 I C 0.443 176.499 176.117 -0.102 0.000 1.064 103 I CA -0.095 61.178 61.300 -0.046 0.000 1.269 103 I CB 0.499 38.472 38.000 -0.045 0.000 1.418 103 I HN 0.682 nan 8.210 nan 0.000 0.485 104 G N 4.444 113.294 108.800 0.083 0.000 2.315 104 G HA2 0.095 3.494 3.960 -0.936 0.000 0.294 104 G HA3 0.095 3.494 3.960 -0.936 0.000 0.294 104 G C -1.761 173.254 174.900 0.192 0.000 1.300 104 G CA -0.883 44.288 45.100 0.119 0.000 0.843 104 G HN 0.427 nan 8.290 nan 0.000 0.527 105 D N -0.435 120.056 120.400 0.152 0.000 2.399 105 D HA 0.089 4.168 4.640 -0.936 0.000 0.241 105 D C 1.682 178.007 176.300 0.043 0.000 1.133 105 D CA 0.210 54.256 54.000 0.077 0.000 0.890 105 D CB 1.889 42.719 40.800 0.051 0.000 1.201 105 D HN 0.294 nan 8.370 nan 0.000 0.432 106 V N 3.645 123.465 119.914 -0.157 0.000 2.469 106 V HA -0.260 3.299 4.120 -0.936 0.000 0.251 106 V C 2.282 178.261 176.094 -0.192 0.000 1.064 106 V CA 2.863 64.978 62.300 -0.308 0.000 1.066 106 V CB -0.482 30.819 31.823 -0.870 0.000 0.667 106 V HN 0.714 nan 8.190 nan 0.000 0.461 107 S N -0.675 114.938 115.700 -0.145 0.000 2.447 107 S HA -0.150 3.758 4.470 -0.936 0.000 0.233 107 S C 1.614 176.211 174.600 -0.004 0.000 1.006 107 S CA 1.363 59.518 58.200 -0.075 0.000 0.957 107 S CB -0.477 62.693 63.200 -0.051 0.000 0.773 107 S HN 0.825 nan 8.310 nan 0.000 0.507 108 E N 0.087 120.326 120.200 0.065 0.000 2.299 108 E HA 0.150 3.938 4.350 -0.936 0.000 0.193 108 E C 0.107 176.772 176.600 0.107 0.000 0.998 108 E CA -0.052 56.435 56.400 0.145 0.000 0.851 108 E CB -0.035 29.835 29.700 0.284 0.000 0.795 108 E HN 0.671 nan 8.360 nan 0.000 0.492 109 F N 3.295 123.071 119.950 -0.289 0.000 2.443 109 F HA 0.093 4.058 4.527 -0.936 0.000 0.353 109 F C 0.327 175.904 175.800 -0.372 0.000 1.101 109 F CA -0.167 57.379 58.000 -0.757 0.000 1.226 109 F CB 0.538 38.928 39.000 -1.017 0.000 1.140 109 F HN -0.104 nan 8.300 nan 0.000 0.557 110 N N 3.890 122.004 118.700 -0.976 0.000 2.666 110 N HA 0.057 4.236 4.740 -0.936 0.000 0.253 110 N C -1.522 173.585 175.510 -0.671 0.000 1.621 110 N CA -0.448 52.233 53.050 -0.614 0.000 0.785 110 N CB 0.759 39.086 38.487 -0.267 0.000 1.332 110 N HN 0.406 nan 8.380 nan 0.000 0.514 111 S N 0.931 115.990 115.700 -1.068 0.000 2.473 111 S HA 0.391 4.299 4.470 -0.936 0.000 0.307 111 S C -0.142 174.331 174.600 -0.212 0.000 1.094 111 S CA -0.708 57.157 58.200 -0.558 0.000 1.070 111 S CB 1.827 64.688 63.200 -0.566 0.000 1.019 111 S HN 0.529 nan 8.310 nan 0.000 0.480 112 R N 3.143 123.593 120.500 -0.083 0.000 2.389 112 R HA 0.525 4.304 4.340 -0.936 0.000 0.295 112 R C -0.156 176.183 176.300 0.066 0.000 1.075 112 R CA -0.243 55.865 56.100 0.014 0.000 1.005 112 R CB 0.361 30.667 30.300 0.011 0.000 0.987 112 R HN 0.566 nan 8.270 nan 0.000 0.452 113 V N 0.357 120.338 119.914 0.111 0.000 3.155 113 V HA 0.431 3.990 4.120 -0.936 0.000 0.313 113 V C -0.073 176.087 176.094 0.111 0.000 1.162 113 V CA -0.642 61.730 62.300 0.120 0.000 1.048 113 V CB 2.247 34.163 31.823 0.155 0.000 1.092 113 V HN 0.766 nan 8.190 nan 0.000 0.447 114 D N 0.223 120.685 120.400 0.103 0.000 2.216 114 D HA 0.296 4.375 4.640 -0.936 0.000 0.208 114 D C 0.329 176.712 176.300 0.137 0.000 0.960 114 D CA 1.533 55.594 54.000 0.103 0.000 0.861 114 D CB 0.651 41.499 40.800 0.080 0.000 0.985 114 D HN 0.524 nan 8.370 nan 0.000 0.493 115 I N 0.243 120.901 120.570 0.146 0.000 2.802 115 I HA 0.200 3.808 4.170 -0.936 0.000 0.298 115 I C -1.081 175.148 176.117 0.186 0.000 1.176 115 I CA -0.845 60.573 61.300 0.196 0.000 1.025 115 I CB 3.465 41.588 38.000 0.204 0.000 1.243 115 I HN -0.391 nan 8.210 nan 0.000 0.424 116 V N 5.798 125.852 119.914 0.234 0.000 2.495 116 V HA 0.576 4.135 4.120 -0.936 0.000 0.298 116 V C -0.104 176.142 176.094 0.253 0.000 1.031 116 V CA -0.464 61.947 62.300 0.186 0.000 0.871 116 V CB 1.762 33.674 31.823 0.149 0.000 0.988 116 V HN 0.586 nan 8.190 nan 0.000 0.432 120 P HA 0.308 nan 4.420 nan 0.000 0.273 120 P C -2.815 174.016 177.300 -0.781 0.000 1.250 120 P CA -0.778 61.831 63.100 -0.818 0.000 0.793 120 P CB 0.193 31.406 31.700 -0.812 0.000 1.011 121 P HA 0.050 nan 4.420 nan 0.000 0.271 121 P C 0.385 177.488 177.300 -0.329 0.000 1.216 121 P CA -0.008 62.758 63.100 -0.557 0.000 0.776 121 P CB 0.295 31.777 31.700 -0.364 0.000 0.881 122 F N 0.980 120.901 119.950 -0.050 0.000 2.502 122 F HA 0.159 4.126 4.527 -0.934 0.000 0.298 122 F C 2.072 177.879 175.800 0.011 0.000 1.111 122 F CA 1.027 59.034 58.000 0.012 0.000 1.445 122 F CB -1.204 37.822 39.000 0.044 0.000 1.081 122 F HN 0.621 nan 8.300 nan 0.000 0.558 123 G N -0.206 108.670 108.800 0.126 0.000 2.140 123 G HA2 -0.282 3.116 3.960 -0.936 0.000 0.211 123 G HA3 -0.282 3.116 3.960 -0.936 0.000 0.211 123 G C 1.158 176.094 174.900 0.061 0.000 1.013 123 G CA 0.595 45.738 45.100 0.072 0.000 0.705 123 G HN 0.485 nan 8.290 nan 0.000 0.508 124 S N -1.508 114.249 115.700 0.096 0.000 2.478 124 S HA 0.095 4.003 4.470 -0.936 0.000 0.222 124 S C 1.843 176.471 174.600 0.046 0.000 1.008 124 S CA 1.293 59.537 58.200 0.073 0.000 0.928 124 S CB 0.137 63.405 63.200 0.113 0.000 0.781 124 S HN 0.306 nan 8.310 nan 0.000 0.518 125 Q N 1.408 121.237 119.800 0.049 0.000 2.339 125 Q HA 0.225 4.004 4.340 -0.936 0.000 0.205 125 Q C 0.548 176.578 176.000 0.050 0.000 0.925 125 Q CA 0.647 56.484 55.803 0.056 0.000 0.898 125 Q CB 0.166 28.947 28.738 0.072 0.000 1.013 125 Q HN 0.862 nan 8.270 nan 0.000 0.504 126 R N -0.570 119.951 120.500 0.035 0.000 2.522 126 R HA 0.488 4.267 4.340 -0.936 0.000 0.283 126 R C -0.936 175.349 176.300 -0.025 0.000 1.074 126 R CA -0.952 55.158 56.100 0.017 0.000 0.925 126 R CB 1.163 31.495 30.300 0.054 0.000 1.205 126 R HN -0.363 nan 8.270 nan 0.000 0.436 127 K N 2.317 122.659 120.400 -0.096 0.000 2.511 127 K HA -0.116 3.642 4.320 -0.936 0.000 0.277 127 K C -0.390 176.098 176.600 -0.188 0.000 1.025 127 K CA 1.192 57.323 56.287 -0.260 0.000 1.112 127 K CB -0.480 31.791 32.500 -0.380 0.000 0.859 127 K HN 0.849 nan 8.250 nan 0.000 0.485 128 H N 1.108 120.146 119.070 -0.054 0.000 2.776 128 H HA -0.272 3.724 4.556 -0.933 0.000 0.300 128 H C 0.976 176.298 175.328 -0.010 0.000 1.161 128 H CA 0.179 56.179 56.048 -0.080 0.000 1.147 128 H CB -1.236 28.473 29.762 -0.090 0.000 1.366 128 H HN 0.649 nan 8.280 nan 0.000 0.397 129 A N 0.847 123.731 122.820 0.107 0.000 2.070 129 A HA -0.213 3.545 4.320 -0.936 0.000 0.220 129 A C 2.187 179.876 177.584 0.176 0.000 1.159 129 A CA 1.714 53.828 52.037 0.129 0.000 0.656 129 A CB -0.128 18.918 19.000 0.076 0.000 0.800 129 A HN 0.691 nan 8.150 nan 0.000 0.453 130 D N -0.442 120.028 120.400 0.116 0.000 2.289 130 D HA -0.121 3.957 4.640 -0.936 0.000 0.207 130 D C 1.797 178.195 176.300 0.163 0.000 0.966 130 D CA 0.601 54.675 54.000 0.124 0.000 0.868 130 D CB -0.550 40.342 40.800 0.154 0.000 0.943 130 D HN 0.483 nan 8.370 nan 0.000 0.514 131 R N 0.687 121.227 120.500 0.067 0.000 2.083 131 R HA -0.067 3.711 4.340 -0.936 0.000 0.237 131 R C -0.335 175.987 176.300 0.036 0.000 1.137 131 R CA 1.526 57.594 56.100 -0.054 0.000 0.951 131 R CB -1.521 28.725 30.300 -0.089 0.000 0.851 131 R HN 0.318 nan 8.270 nan 0.000 0.434 132 P HA -0.138 nan 4.420 nan 0.000 0.218 132 P C 0.825 178.056 177.300 -0.115 0.000 1.148 132 P CA 1.292 64.383 63.100 -0.014 0.000 0.822 132 P CB -0.045 31.631 31.700 -0.040 0.000 0.784 133 F N -1.258 118.640 119.950 -0.086 0.000 2.128 133 F HA -0.077 3.885 4.527 -0.942 0.000 0.295 133 F C 2.232 177.889 175.800 -0.237 0.000 1.100 133 F CA 1.162 59.088 58.000 -0.123 0.000 1.260 133 F CB -1.352 37.594 39.000 -0.089 0.000 1.009 133 F HN -0.210 nan 8.300 nan 0.000 0.476 134 L N -0.606 120.549 121.223 -0.112 0.000 2.056 134 L HA -0.214 3.564 4.340 -0.936 0.000 0.207 134 L C 2.393 178.813 176.870 -0.751 0.000 1.078 134 L CA 1.025 55.522 54.840 -0.572 0.000 0.749 134 L CB -0.777 41.005 42.059 -0.461 0.000 0.901 134 L HN 0.154 nan 8.230 nan 0.000 0.433 135 L N -0.225 120.819 121.223 -0.299 0.000 2.012 135 L HA -0.243 3.535 4.340 -0.936 0.000 0.210 135 L C 2.733 179.473 176.870 -0.216 0.000 1.073 135 L CA 1.231 55.924 54.840 -0.244 0.000 0.748 135 L CB -0.424 41.582 42.059 -0.089 0.000 0.891 135 L HN 0.201 nan 8.230 nan 0.000 0.431 136 K N 0.414 120.702 120.400 -0.187 0.000 2.057 136 K HA -0.105 3.653 4.320 -0.936 0.000 0.206 136 K C 2.015 178.550 176.600 -0.108 0.000 1.050 136 K CA 1.558 57.771 56.287 -0.123 0.000 0.935 136 K CB -0.422 31.995 32.500 -0.138 0.000 0.715 136 K HN 0.228 nan 8.250 nan 0.000 0.439 137 A N 0.022 122.718 122.820 -0.207 0.000 1.883 137 A HA -0.122 3.637 4.320 -0.936 0.000 0.217 137 A C 2.257 179.779 177.584 -0.104 0.000 1.186 137 A CA 1.655 53.593 52.037 -0.166 0.000 0.624 137 A CB -1.017 17.822 19.000 -0.269 0.000 0.822 137 A HN 0.418 nan 8.150 nan 0.000 0.444 138 F N -0.437 119.303 119.950 -0.350 0.000 2.216 138 F HA -0.157 3.810 4.527 -0.933 0.000 0.300 138 F C 2.527 178.298 175.800 -0.049 0.000 1.085 138 F CA 1.133 58.800 58.000 -0.554 0.000 1.326 138 F CB -0.005 38.537 39.000 -0.763 0.000 1.027 138 F HN 0.403 nan 8.300 nan 0.000 0.497 139 E N 1.523 121.797 120.200 0.124 0.000 2.072 139 E HA -0.192 3.597 4.350 -0.936 0.000 0.190 139 E C 1.996 178.664 176.600 0.114 0.000 0.982 139 E CA 1.390 57.856 56.400 0.112 0.000 0.803 139 E CB -0.091 29.632 29.700 0.038 0.000 0.755 139 E HN 0.615 nan 8.360 nan 0.000 0.453 140 I N -2.160 118.476 120.570 0.110 0.000 3.860 140 I HA 0.246 3.854 4.170 -0.936 0.000 0.319 140 I C 0.648 176.857 176.117 0.152 0.000 1.279 140 I CA -0.324 61.044 61.300 0.115 0.000 1.220 140 I CB 0.769 38.854 38.000 0.141 0.000 1.027 140 I HN -0.124 nan 8.210 nan 0.000 0.428 141 S N 0.018 115.844 115.700 0.210 0.000 2.607 141 S HA 0.395 4.304 4.470 -0.936 0.000 0.273 141 S C -0.439 174.380 174.600 0.364 0.000 1.148 141 S CA -0.494 57.850 58.200 0.241 0.000 0.833 141 S CB 1.947 65.284 63.200 0.229 0.000 1.130 141 S HN 0.188 nan 8.310 nan 0.000 0.470 142 D N 0.493 121.063 120.400 0.285 0.000 2.389 142 D HA 0.276 4.355 4.640 -0.936 0.000 0.206 142 D C -0.400 176.093 176.300 0.321 0.000 1.055 142 D CA 0.688 54.832 54.000 0.241 0.000 0.856 142 D CB 0.785 41.626 40.800 0.068 0.000 0.957 142 D HN 0.227 nan 8.370 nan 0.000 0.509 143 V N 1.357 121.467 119.914 0.326 0.000 2.483 143 V HA 0.404 3.963 4.120 -0.936 0.000 0.297 143 V C -0.378 175.895 176.094 0.297 0.000 1.027 143 V CA -0.762 61.705 62.300 0.279 0.000 0.855 143 V CB 2.558 34.502 31.823 0.201 0.000 0.995 143 V HN -0.292 nan 8.190 nan 0.000 0.424 144 V N 5.250 125.340 119.914 0.293 0.000 2.588 144 V HA 0.538 4.097 4.120 -0.936 0.000 0.304 144 V C -1.365 174.825 176.094 0.160 0.000 1.042 144 V CA -0.794 61.697 62.300 0.319 0.000 0.877 144 V CB 2.045 34.128 31.823 0.433 0.000 0.996 144 V HN 0.759 nan 8.190 nan 0.000 0.425 145 Y N 2.435 122.909 120.300 0.291 0.000 2.328 145 Y HA 0.708 4.696 4.550 -0.937 0.000 0.336 145 Y C 0.437 176.481 175.900 0.241 0.000 0.960 145 Y CA -0.054 58.183 58.100 0.229 0.000 1.134 145 Y CB 2.201 40.748 38.460 0.145 0.000 1.166 145 Y HN 0.642 nan 8.280 nan 0.000 0.464 146 S N 3.568 119.509 115.700 0.401 0.000 2.651 146 S HA 0.780 4.689 4.470 -0.936 0.000 0.279 146 S C -1.514 173.259 174.600 0.288 0.000 1.148 146 S CA -0.585 57.811 58.200 0.327 0.000 0.837 146 S CB 0.964 64.460 63.200 0.493 0.000 1.138 146 S HN 0.508 nan 8.310 nan 0.000 0.478 147 I N 2.774 123.373 120.570 0.048 0.000 2.545 147 I HA 0.544 4.152 4.170 -0.936 0.000 0.292 147 I C -0.711 175.335 176.117 -0.118 0.000 1.040 147 I CA -0.654 60.722 61.300 0.126 0.000 1.068 147 I CB 1.880 39.989 38.000 0.181 0.000 1.251 147 I HN 0.634 nan 8.210 nan 0.000 0.424 148 H N 4.408 123.723 119.070 0.409 0.000 3.008 148 H HA 0.363 4.357 4.556 -0.937 0.000 0.354 148 H C -1.111 174.183 175.328 -0.058 0.000 1.252 148 H CA -0.906 55.304 56.048 0.270 0.000 1.117 148 H CB 2.439 32.367 29.762 0.277 0.000 1.857 148 H HN 0.234 nan 8.280 nan 0.000 0.547 149 L N 1.451 122.522 121.223 -0.252 0.000 2.513 149 L HA 0.087 3.865 4.340 -0.936 0.000 0.272 149 L C 0.895 177.741 176.870 -0.040 0.000 1.187 149 L CA 0.138 54.778 54.840 -0.333 0.000 0.895 149 L CB 0.078 41.913 42.059 -0.372 0.000 1.147 149 L HN 0.758 nan 8.230 nan 0.000 0.483 150 A N 5.865 128.659 122.820 -0.042 0.000 3.048 150 A HA 0.214 3.973 4.320 -0.936 0.000 0.264 150 A C 0.473 178.063 177.584 0.010 0.000 1.796 150 A CA -0.169 51.878 52.037 0.016 0.000 1.445 150 A CB -0.916 18.081 19.000 -0.006 0.000 1.074 150 A HN 0.674 nan 8.150 nan 0.000 0.621 151 K N 0.687 121.105 120.400 0.031 0.000 2.259 151 K HA 0.393 4.151 4.320 -0.936 0.000 0.249 151 K C -2.172 174.463 176.600 0.059 0.000 0.942 151 K CA -2.147 54.156 56.287 0.027 0.000 0.816 151 K CB 2.067 34.573 32.500 0.010 0.000 1.155 151 K HN -0.035 nan 8.250 nan 0.000 0.428 152 P HA -0.235 nan 4.420 nan 0.000 0.216 152 P C 0.232 177.581 177.300 0.082 0.000 1.157 152 P CA 1.530 64.666 63.100 0.060 0.000 0.880 152 P CB 0.329 32.054 31.700 0.042 0.000 0.791 153 E N -0.818 119.427 120.200 0.074 0.000 2.072 153 E HA -0.107 3.682 4.350 -0.936 0.000 0.191 153 E C 2.026 178.709 176.600 0.139 0.000 0.985 153 E CA 0.883 57.339 56.400 0.092 0.000 0.801 153 E CB -1.450 28.287 29.700 0.062 0.000 0.750 153 E HN 0.038 nan 8.360 nan 0.000 0.452 154 V N 1.184 121.175 119.914 0.127 0.000 2.261 154 V HA -0.280 3.278 4.120 -0.936 0.000 0.246 154 V C 2.262 178.492 176.094 0.226 0.000 1.047 154 V CA 2.081 64.488 62.300 0.178 0.000 1.015 154 V CB -0.518 31.387 31.823 0.137 0.000 0.642 154 V HN 0.177 nan 8.190 nan 0.000 0.446 155 R N -0.367 120.255 120.500 0.203 0.000 2.083 155 R HA -0.191 3.587 4.340 -0.936 0.000 0.237 155 R C 2.590 179.009 176.300 0.199 0.000 1.137 155 R CA 1.815 58.058 56.100 0.239 0.000 0.951 155 R CB -0.455 29.962 30.300 0.195 0.000 0.851 155 R HN 0.401 nan 8.270 nan 0.000 0.434 156 R N 0.294 120.896 120.500 0.171 0.000 2.096 156 R HA -0.163 3.615 4.340 -0.936 0.000 0.235 156 R C 2.100 178.508 176.300 0.181 0.000 1.127 156 R CA 1.524 57.715 56.100 0.151 0.000 0.968 156 R CB -0.282 30.097 30.300 0.131 0.000 0.861 156 R HN 0.233 nan 8.270 nan 0.000 0.440 157 F N 1.171 121.171 119.950 0.084 0.000 2.084 157 F HA -0.195 3.772 4.527 -0.934 0.000 0.296 157 F C 2.054 177.922 175.800 0.114 0.000 1.111 157 F CA 1.205 59.256 58.000 0.085 0.000 1.224 157 F CB -0.163 38.852 39.000 0.026 0.000 0.991 157 F HN -0.095 nan 8.300 nan 0.000 0.471 158 I N 0.867 121.359 120.570 -0.131 0.000 2.151 158 I HA -0.295 3.314 4.170 -0.936 0.000 0.243 158 I C 2.353 178.448 176.117 -0.038 0.000 1.080 158 I CA 1.705 62.856 61.300 -0.249 0.000 1.339 158 I CB -1.445 36.380 38.000 -0.292 0.000 1.039 158 I HN 0.282 nan 8.210 nan 0.000 0.409 159 E N 0.897 121.148 120.200 0.085 0.000 2.077 159 E HA -0.222 3.567 4.350 -0.936 0.000 0.193 159 E C 2.242 178.920 176.600 0.129 0.000 0.989 159 E CA 1.410 57.907 56.400 0.161 0.000 0.800 159 E CB -0.086 29.699 29.700 0.142 0.000 0.746 159 E HN 0.304 nan 8.360 nan 0.000 0.452 160 K N -1.150 119.291 120.400 0.068 0.000 2.062 160 K HA -0.083 3.676 4.320 -0.936 0.000 0.205 160 K C 2.039 178.683 176.600 0.074 0.000 1.051 160 K CA 0.971 57.315 56.287 0.094 0.000 0.941 160 K CB -0.270 32.286 32.500 0.094 0.000 0.719 160 K HN 0.138 nan 8.250 nan 0.000 0.440 161 F N 1.457 121.242 119.950 -0.276 0.000 2.102 161 F HA -0.261 3.706 4.527 -0.933 0.000 0.298 161 F C 2.464 178.286 175.800 0.037 0.000 1.105 161 F CA 1.993 59.844 58.000 -0.249 0.000 1.239 161 F CB -0.266 38.252 39.000 -0.804 0.000 0.991 161 F HN 0.124 nan 8.300 nan 0.000 0.474 162 S N 0.442 116.217 115.700 0.125 0.000 2.382 162 S HA -0.302 3.606 4.470 -0.936 0.000 0.228 162 S C 2.113 176.675 174.600 -0.065 0.000 1.027 162 S CA 1.156 59.318 58.200 -0.063 0.000 0.991 162 S CB -1.669 61.515 63.200 -0.028 0.000 0.823 162 S HN 0.733 nan 8.310 nan 0.000 0.469 163 W N 2.482 123.716 121.300 -0.110 0.000 2.355 163 W HA -0.092 4.006 4.660 -0.937 0.000 0.309 163 W C 1.786 178.189 176.519 -0.194 0.000 1.206 163 W CA 1.555 58.834 57.345 -0.110 0.000 1.284 163 W CB -0.192 29.229 29.460 -0.065 0.000 1.145 163 W HN 0.449 nan 8.180 nan 0.000 0.502 164 E N -1.165 118.857 120.200 -0.298 0.000 2.333 164 E HA -0.217 3.571 4.350 -0.936 0.000 0.198 164 E C 1.152 177.274 176.600 -0.797 0.000 1.007 164 E CA 0.818 56.881 56.400 -0.563 0.000 0.845 164 E CB -0.263 29.088 29.700 -0.581 0.000 0.766 164 E HN 0.363 nan 8.360 nan 0.000 0.507 165 H N -0.967 117.857 119.070 -0.409 0.000 2.505 165 H HA 0.201 4.196 4.556 -0.935 0.000 0.286 165 H C 0.991 176.180 175.328 -0.231 0.000 1.072 165 H CA 0.566 56.420 56.048 -0.323 0.000 1.141 165 H CB 0.981 30.561 29.762 -0.302 0.000 1.550 165 H HN 0.260 nan 8.280 nan 0.000 0.547 166 G N 0.991 109.576 108.800 -0.358 0.000 2.160 166 G HA2 -0.272 3.126 3.960 -0.936 0.000 0.251 166 G HA3 -0.272 3.126 3.960 -0.936 0.000 0.251 166 G C -0.392 174.267 174.900 -0.402 0.000 1.008 166 G CA -0.027 44.817 45.100 -0.426 0.000 0.724 166 G HN 0.206 nan 8.290 nan 0.000 0.514 167 F N -0.820 118.863 119.950 -0.445 0.000 2.561 167 F HA 0.730 4.697 4.527 -0.934 0.000 0.321 167 F C 0.470 176.300 175.800 0.050 0.000 1.065 167 F CA -0.822 57.002 58.000 -0.292 0.000 0.934 167 F CB 2.288 40.862 39.000 -0.710 0.000 1.215 167 F HN 0.400 nan 8.300 nan 0.000 0.471 168 V N -0.088 120.031 119.914 0.341 0.000 2.769 168 V HA 0.746 4.305 4.120 -0.936 0.000 0.312 168 V C -0.899 175.425 176.094 0.383 0.000 1.061 168 V CA -1.041 61.483 62.300 0.373 0.000 0.931 168 V CB 1.396 33.383 31.823 0.272 0.000 1.010 168 V HN 0.468 nan 8.190 nan 0.000 0.433 169 V N 3.990 124.101 119.914 0.329 0.000 2.488 169 V HA 0.293 3.851 4.120 -0.936 0.000 0.277 169 V C 1.593 177.750 176.094 0.106 0.000 1.046 169 V CA 0.841 63.267 62.300 0.209 0.000 0.986 169 V CB 0.915 32.872 31.823 0.223 0.000 0.989 169 V HN 1.223 nan 8.190 nan 0.000 0.475 170 T N 1.123 115.732 114.554 0.092 0.000 3.034 170 T HA 0.185 3.973 4.350 -0.936 0.000 0.248 170 T C 0.445 175.040 174.700 -0.174 0.000 1.040 170 T CA 0.337 62.453 62.100 0.027 0.000 1.107 170 T CB 0.099 69.078 68.868 0.185 0.000 0.932 170 T HN 0.657 nan 8.240 nan 0.000 0.474 171 H N 0.002 119.046 119.070 -0.043 0.000 2.930 171 H HA 0.781 4.776 4.556 -0.936 0.000 0.371 171 H C -0.879 174.370 175.328 -0.132 0.000 1.169 171 H CA -0.907 55.110 56.048 -0.051 0.000 1.157 171 H CB 1.660 31.422 29.762 -0.000 0.000 1.789 171 H HN 0.114 nan 8.280 nan 0.000 0.547 172 R N 2.746 123.216 120.500 -0.049 0.000 2.605 172 R HA 0.345 4.124 4.340 -0.936 0.000 0.291 172 R C -1.835 174.385 176.300 -0.133 0.000 1.226 172 R CA -0.440 55.509 56.100 -0.252 0.000 0.981 172 R CB 0.810 30.861 30.300 -0.415 0.000 1.215 172 R HN 0.568 nan 8.270 nan 0.000 0.428 173 L N 3.476 124.650 121.223 -0.082 0.000 2.307 173 L HA 0.515 4.293 4.340 -0.936 0.000 0.284 173 L C -0.122 176.725 176.870 -0.039 0.000 1.023 173 L CA -0.849 53.978 54.840 -0.021 0.000 0.810 173 L CB 2.044 44.128 42.059 0.042 0.000 1.231 173 L HN 0.547 nan 8.230 nan 0.000 0.423 174 T N 1.167 115.704 114.554 -0.028 0.000 2.771 174 T HA 0.500 4.289 4.350 -0.936 0.000 0.281 174 T C -0.038 174.662 174.700 -0.001 0.000 0.982 174 T CA -0.311 61.776 62.100 -0.022 0.000 0.978 174 T CB 1.827 70.677 68.868 -0.030 0.000 0.930 174 T HN 0.678 nan 8.240 nan 0.000 0.447 175 T N 2.329 116.887 114.554 0.008 0.000 2.868 175 T HA 0.505 4.293 4.350 -0.936 0.000 0.306 175 T C -1.611 173.094 174.700 0.009 0.000 1.224 175 T CA -0.893 61.214 62.100 0.012 0.000 1.012 175 T CB 1.203 70.085 68.868 0.024 0.000 1.221 175 T HN 0.459 nan 8.240 nan 0.000 0.499 176 K N 2.960 123.362 120.400 0.003 0.000 2.206 176 K HA 0.672 4.430 4.320 -0.936 0.000 0.264 176 K C -0.151 176.450 176.600 0.002 0.000 0.967 176 K CA -0.715 55.570 56.287 -0.003 0.000 0.844 176 K CB 1.312 33.806 32.500 -0.010 0.000 1.099 176 K HN 0.610 nan 8.250 nan 0.000 0.441 177 I N -1.573 118.997 120.570 0.001 0.000 2.910 177 I HA 0.474 4.083 4.170 -0.936 0.000 0.310 177 I C -0.707 175.398 176.117 -0.020 0.000 1.043 177 I CA -0.968 60.334 61.300 0.003 0.000 1.053 177 I CB 1.999 40.017 38.000 0.030 0.000 1.242 177 I HN 0.439 nan 8.210 nan 0.000 0.452 178 E N 4.284 124.471 120.200 -0.022 0.000 2.186 178 E HA 0.487 4.275 4.350 -0.936 0.000 0.255 178 E C -1.187 175.383 176.600 -0.048 0.000 0.881 178 E CA -0.497 55.882 56.400 -0.036 0.000 0.752 178 E CB 2.247 31.933 29.700 -0.024 0.000 1.176 178 E HN 0.501 nan 8.360 nan 0.000 0.421 179 I N 2.343 122.856 120.570 -0.096 0.000 2.328 179 I HA 0.364 3.973 4.170 -0.936 0.000 0.287 179 I C -2.294 173.771 176.117 -0.086 0.000 1.012 179 I CA -2.382 58.842 61.300 -0.127 0.000 1.195 179 I CB 0.426 38.205 38.000 -0.368 0.000 1.350 179 I HN 0.115 nan 8.210 nan 0.000 0.464 188 K N 1.280 121.675 120.400 -0.009 0.000 2.234 188 K HA 0.069 3.828 4.320 -0.936 0.000 0.251 188 K C 0.566 177.158 176.600 -0.014 0.000 1.011 188 K CA 0.393 56.673 56.287 -0.012 0.000 0.889 188 K CB 0.446 32.936 32.500 -0.016 0.000 1.011 188 K HN 0.460 nan 8.250 nan 0.000 0.505 189 K N 0.759 121.151 120.400 -0.014 0.000 2.287 189 K HA 0.080 3.839 4.320 -0.936 0.000 0.199 189 K C 0.387 176.976 176.600 -0.018 0.000 1.061 189 K CA 0.598 56.877 56.287 -0.013 0.000 0.976 189 K CB 0.235 32.728 32.500 -0.010 0.000 0.898 189 K HN 0.347 nan 8.250 nan 0.000 0.492 190 L N 2.889 124.099 121.223 -0.022 0.000 2.482 190 L HA 0.406 4.184 4.340 -0.936 0.000 0.269 190 L C -1.575 175.273 176.870 -0.035 0.000 0.967 190 L CA -0.032 54.790 54.840 -0.028 0.000 0.851 190 L CB 1.996 44.042 42.059 -0.022 0.000 1.242 190 L HN 0.118 nan 8.230 nan 0.000 0.404 191 E N 5.171 125.340 120.200 -0.051 0.000 2.175 191 E HA 0.416 4.204 4.350 -0.936 0.000 0.278 191 E C -0.721 175.844 176.600 -0.058 0.000 0.969 191 E CA -0.679 55.688 56.400 -0.056 0.000 0.796 191 E CB 2.091 31.747 29.700 -0.074 0.000 1.104 191 E HN 0.464 nan 8.360 nan 0.000 0.395 192 R N 2.894 123.367 120.500 -0.045 0.000 2.275 192 R HA 0.424 4.203 4.340 -0.936 0.000 0.326 192 R C 0.102 176.377 176.300 -0.042 0.000 0.973 192 R CA -0.282 55.794 56.100 -0.040 0.000 0.854 192 R CB 0.530 30.813 30.300 -0.029 0.000 1.156 192 R HN 0.528 nan 8.270 nan 0.000 0.487 193 I N -1.820 118.721 120.570 -0.049 0.000 2.957 193 I HA 0.603 4.212 4.170 -0.936 0.000 0.310 193 I C -0.493 175.594 176.117 -0.050 0.000 1.063 193 I CA -0.837 60.428 61.300 -0.057 0.000 1.033 193 I CB 2.605 40.557 38.000 -0.081 0.000 1.230 193 I HN 0.150 nan 8.210 nan 0.000 0.447 194 T N 3.943 118.462 114.554 -0.059 0.000 2.758 194 T HA 0.568 4.357 4.350 -0.936 0.000 0.285 194 T C -0.162 174.501 174.700 -0.061 0.000 0.981 194 T CA -0.495 61.579 62.100 -0.044 0.000 0.965 194 T CB 1.287 70.135 68.868 -0.033 0.000 0.927 194 T HN 0.601 nan 8.240 nan 0.000 0.448 195 V N 0.386 120.284 119.914 -0.027 0.000 2.960 195 V HA 0.751 4.309 4.120 -0.936 0.000 0.315 195 V C -0.906 175.210 176.094 0.036 0.000 1.087 195 V CA -1.093 61.203 62.300 -0.007 0.000 0.982 195 V CB 2.253 34.109 31.823 0.056 0.000 1.039 195 V HN 0.595 nan 8.190 nan 0.000 0.437 196 D N 2.134 122.588 120.400 0.090 0.000 2.217 196 D HA 0.577 4.656 4.640 -0.936 0.000 0.243 196 D C -0.607 175.775 176.300 0.136 0.000 1.054 196 D CA -0.019 53.999 54.000 0.030 0.000 0.838 196 D CB 2.408 43.176 40.800 -0.053 0.000 1.162 196 D HN 0.589 nan 8.370 nan 0.000 0.472 197 I N 2.958 123.556 120.570 0.047 0.000 2.312 197 I HA 0.183 3.791 4.170 -0.936 0.000 0.290 197 I C -0.568 175.594 176.117 0.074 0.000 1.008 197 I CA -0.606 60.785 61.300 0.151 0.000 1.226 197 I CB 0.457 38.537 38.000 0.133 0.000 1.371 197 I HN 0.156 nan 8.210 nan 0.000 0.468 198 Y N 5.272 125.608 120.300 0.060 0.000 2.419 198 Y HA 0.570 4.558 4.550 -0.936 0.000 0.328 198 Y C 0.281 176.031 175.900 -0.250 0.000 1.162 198 Y CA -0.745 57.251 58.100 -0.174 0.000 1.174 198 Y CB 1.399 39.557 38.460 -0.503 0.000 1.228 198 Y HN 0.436 nan 8.280 nan 0.000 0.473 199 R N 2.586 122.965 120.500 -0.202 0.000 2.483 199 R HA 0.510 4.289 4.340 -0.936 0.000 0.303 199 R C -2.168 173.994 176.300 -0.230 0.000 0.987 199 R CA -0.411 55.484 56.100 -0.341 0.000 0.881 199 R CB 0.468 30.597 30.300 -0.285 0.000 1.177 199 R HN 0.548 nan 8.270 nan 0.000 0.451 200 F N 1.286 121.297 119.950 0.102 0.000 2.458 200 F HA 0.548 4.513 4.527 -0.937 0.000 0.330 200 F C 0.523 176.484 175.800 0.268 0.000 1.082 200 F CA -0.579 57.577 58.000 0.261 0.000 0.995 200 F CB 2.324 41.562 39.000 0.397 0.000 1.170 200 F HN 0.336 nan 8.300 nan 0.000 0.478 201 S N 1.515 117.490 115.700 0.458 0.000 2.541 201 S HA 0.374 4.283 4.470 -0.936 0.000 0.280 201 S C -1.018 173.506 174.600 -0.126 0.000 1.112 201 S CA -0.908 57.412 58.200 0.200 0.000 0.925 201 S CB 1.149 64.414 63.200 0.108 0.000 1.067 201 S HN 0.620 nan 8.310 nan 0.000 0.479 202 K N 3.574 123.642 120.400 -0.553 0.000 2.383 202 K HA 0.261 4.019 4.320 -0.936 0.000 0.286 202 K C 1.333 177.667 176.600 -0.443 0.000 1.051 202 K CA -0.271 55.402 56.287 -1.024 0.000 0.974 202 K CB 0.352 32.277 32.500 -0.958 0.000 0.968 202 K HN 0.514 nan 8.250 nan 0.000 0.475 203 V N 5.424 125.115 119.914 -0.371 0.000 2.238 203 V HA -0.401 3.158 4.120 -0.936 0.000 0.253 203 V C 1.947 177.969 176.094 -0.120 0.000 1.050 203 V CA 2.333 64.535 62.300 -0.165 0.000 1.045 203 V CB -0.507 31.210 31.823 -0.176 0.000 0.670 203 V HN 0.811 nan 8.190 nan 0.000 0.469 204 I N -1.768 118.717 120.570 -0.142 0.000 2.685 204 I HA 0.055 3.664 4.170 -0.936 0.000 0.251 204 I C 1.754 177.810 176.117 -0.102 0.000 1.102 204 I CA 1.105 62.348 61.300 -0.095 0.000 1.442 204 I CB -0.124 37.827 38.000 -0.083 0.000 1.194 204 I HN 0.583 nan 8.210 nan 0.000 0.448 205 N N 0.349 118.967 118.700 -0.136 0.000 2.929 205 N HA -0.205 3.974 4.740 -0.936 0.000 0.234 205 N C 0.385 175.849 175.510 -0.076 0.000 0.908 205 N CA 1.216 54.193 53.050 -0.122 0.000 0.993 205 N CB -1.337 37.073 38.487 -0.128 0.000 1.075 205 N HN 0.150 nan 8.380 nan 0.000 0.603 206 S N 0.895 116.558 115.700 -0.061 0.000 3.456 206 S HA 0.229 4.138 4.470 -0.936 0.000 0.229 206 S C 0.434 175.009 174.600 -0.042 0.000 1.416 206 S CA 0.310 58.484 58.200 -0.043 0.000 1.197 206 S CB -0.026 63.154 63.200 -0.034 0.000 1.201 206 S HN 0.551 nan 8.310 nan 0.000 0.479 207 R N 0.000 120.472 120.500 -0.047 0.000 2.786 207 R HA 0.000 3.778 4.340 -0.936 0.000 0.208 207 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 207 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535