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 2x5a_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 I N 2.625 123.188 120.570 -0.012 0.000 2.339 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 3 I C 0.147 176.232 176.117 -0.053 0.000 0.994 3 I CA -0.792 60.492 61.300 -0.027 0.000 1.191 3 I CB 1.242 39.213 38.000 -0.048 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.987 126.346 120.400 -0.068 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.832 175.487 176.600 -0.469 0.000 1.075 4 K CA -0.382 55.774 56.287 -0.218 0.000 0.936 4 K CB 0.921 33.374 32.500 -0.078 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.905 120.302 118.700 -0.506 0.000 2.518 5 N HA 0.296 5.036 4.740 -0.000 0.000 0.283 5 N C 0.170 175.267 175.510 -0.689 0.000 1.119 5 N CA -0.217 52.513 53.050 -0.534 0.000 0.983 5 N CB 0.697 38.633 38.487 -0.918 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.865 119.150 119.950 0.109 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.281 177.072 175.800 -0.015 0.000 0.884 6 F CA -0.242 57.803 58.000 0.075 0.000 1.123 6 F CB 0.151 39.166 39.000 0.024 0.000 1.098 6 F HN 0.257 nan 8.300 nan 0.000 0.803 7 T N 2.864 117.387 114.554 -0.051 0.000 4.508 7 T HA 0.271 4.620 4.350 -0.000 0.000 0.232 7 T C -0.925 173.267 174.700 -0.847 0.000 1.027 7 T CA 0.592 62.467 62.100 -0.375 0.000 0.999 7 T CB -1.512 67.121 68.868 -0.391 0.000 1.402 7 T HN -0.096 nan 8.240 nan 0.000 1.003 8 F N -0.427 119.399 119.950 -0.207 0.000 2.626 8 F HA 0.490 5.017 4.527 -0.000 0.000 0.311 8 F C -0.122 175.678 175.800 0.001 0.000 1.088 8 F CA -1.882 55.959 58.000 -0.265 0.000 0.949 8 F CB 1.384 40.076 39.000 -0.512 0.000 1.322 8 F HN 0.137 nan 8.300 nan 0.000 0.461 9 F N 0.993 121.128 119.950 0.308 0.000 2.484 9 F HA 0.264 4.791 4.527 -0.000 0.000 0.360 9 F C 0.516 176.531 175.800 0.359 0.000 1.101 9 F CA -0.146 58.010 58.000 0.260 0.000 1.251 9 F CB 0.867 39.968 39.000 0.169 0.000 1.132 9 F HN 0.238 nan 8.300 nan 0.000 0.570 10 S N 5.574 121.549 115.700 0.458 0.000 2.434 10 S HA 0.179 4.649 4.470 -0.000 0.000 0.318 10 S C -1.681 172.987 174.600 0.113 0.000 1.062 10 S CA -1.161 57.172 58.200 0.223 0.000 1.116 10 S CB 1.240 64.523 63.200 0.138 0.000 0.977 10 S HN 0.409 nan 8.310 nan 0.000 0.480 11 P HA -0.062 nan 4.420 nan 0.000 0.215 11 P C 0.678 177.975 177.300 -0.006 0.000 1.157 11 P CA 1.077 64.193 63.100 0.027 0.000 0.868 11 P CB 0.147 31.862 31.700 0.025 0.000 0.788 12 N N -1.339 117.347 118.700 -0.023 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.212 175.285 175.510 -0.022 0.000 1.124 12 N CA 0.271 53.304 53.050 -0.028 0.000 0.838 12 N CB -0.074 38.389 38.487 -0.040 0.000 0.994 12 N HN -0.075 nan 8.380 nan 0.000 0.489 13 S N -0.692 115.004 115.700 -0.007 0.000 3.587 13 S HA -0.150 4.320 4.470 -0.000 0.000 0.337 13 S C 1.166 175.766 174.600 -0.000 0.000 1.119 13 S CA 1.381 59.589 58.200 0.012 0.000 0.976 13 S CB -1.859 61.349 63.200 0.014 0.000 0.922 13 S HN 0.721 nan 8.310 nan 0.000 0.503 14 T N -4.142 110.389 114.554 -0.037 0.000 3.074 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.258 14 T C 1.066 175.687 174.700 -0.132 0.000 0.891 14 T CA 0.312 62.378 62.100 -0.057 0.000 0.867 14 T CB 0.097 68.931 68.868 -0.057 0.000 1.261 14 T HN 0.138 nan 8.240 nan 0.000 0.537 15 E N 1.745 121.798 120.200 -0.244 0.000 2.033 15 E HA 0.054 4.404 4.350 -0.000 0.000 0.199 15 E C -0.391 175.735 176.600 -0.790 0.000 1.011 15 E CA 1.468 57.500 56.400 -0.613 0.000 0.815 15 E CB -0.223 28.985 29.700 -0.819 0.000 0.755 15 E HN 0.643 nan 8.360 nan 0.000 0.451 16 F N 0.536 120.511 119.950 0.040 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.254 173.611 175.800 0.109 0.000 1.180 16 F CA -2.718 55.303 58.000 0.035 0.000 1.209 16 F CB 0.819 39.848 39.000 0.047 0.000 1.440 16 F HN -0.177 nan 8.300 nan 0.000 0.526 17 P HA 0.187 nan 4.420 nan 0.000 0.287 17 P C -0.541 176.966 177.300 0.345 0.000 1.281 17 P CA -0.314 62.921 63.100 0.224 0.000 0.781 17 P CB 2.005 33.790 31.700 0.142 0.000 0.903 18 V N 4.155 124.242 119.914 0.289 0.000 2.364 18 V HA 0.642 4.762 4.120 -0.000 0.000 0.272 18 V C 0.481 176.615 176.094 0.065 0.000 1.036 18 V CA -0.114 62.323 62.300 0.228 0.000 0.880 18 V CB 0.576 32.504 31.823 0.176 0.000 0.991 18 V HN 0.719 nan 8.190 nan 0.000 0.460 19 G N 4.098 112.890 108.800 -0.013 0.000 2.547 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 19 G C 1.057 175.917 174.900 -0.067 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.023 0.000 0.950 19 G HN 1.165 nan 8.290 nan 0.000 0.504 20 S N 0.137 115.826 115.700 -0.019 0.000 2.382 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 20 S C 1.959 176.545 174.600 -0.022 0.000 1.027 20 S CA 1.587 59.789 58.200 0.002 0.000 0.991 20 S CB -0.389 62.834 63.200 0.040 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.807 121.482 118.700 -0.041 0.000 2.250 21 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 21 N C 1.163 176.593 175.510 -0.133 0.000 1.017 21 N CA 1.534 54.559 53.050 -0.042 0.000 0.866 21 N CB -1.236 37.241 38.487 -0.016 0.000 0.985 21 N HN 0.634 nan 8.380 nan 0.000 0.429 22 N N 0.643 119.187 118.700 -0.260 0.000 2.142 22 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 22 N C 0.894 176.144 175.510 -0.434 0.000 1.023 22 N CA 1.361 54.113 53.050 -0.496 0.000 0.852 22 N CB -0.104 37.796 38.487 -0.979 0.000 0.998 22 N HN 0.172 nan 8.380 nan 0.000 0.424 23 D N -0.192 119.982 120.400 -0.376 0.000 2.149 23 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 23 D C 2.092 178.057 176.300 -0.559 0.000 0.972 23 D CA 0.712 54.390 54.000 -0.536 0.000 0.835 23 D CB -0.541 40.009 40.800 -0.416 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.669 109.349 108.800 -0.201 0.000 2.446 24 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 24 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 24 G C 1.649 176.517 174.900 -0.052 0.000 1.168 24 G CA 0.766 45.857 45.100 -0.015 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.443 119.896 120.400 -0.100 0.000 2.057 25 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 25 K C 2.402 178.933 176.600 -0.114 0.000 1.050 25 K CA 0.990 57.228 56.287 -0.083 0.000 0.935 25 K CB -0.292 32.168 32.500 -0.065 0.000 0.715 25 K HN 0.286 nan 8.250 nan 0.000 0.439 26 L N 0.374 121.470 121.223 -0.210 0.000 2.012 26 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 26 L C 1.958 178.752 176.870 -0.128 0.000 1.073 26 L CA 1.811 56.517 54.840 -0.224 0.000 0.748 26 L CB -0.602 41.236 42.059 -0.368 0.000 0.891 26 L HN 0.121 nan 8.230 nan 0.000 0.431 27 Y N -0.647 119.618 120.300 -0.058 0.000 2.224 27 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 27 Y C 2.544 178.407 175.900 -0.061 0.000 1.146 27 Y CA 1.470 59.537 58.100 -0.054 0.000 1.182 27 Y CB -0.892 37.543 38.460 -0.041 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.118 118.517 119.600 0.059 0.000 2.086 28 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 28 M C 2.127 178.410 176.300 -0.028 0.000 1.067 28 M CA 1.833 57.117 55.300 -0.028 0.000 1.116 28 M CB -0.408 32.118 32.600 -0.123 0.000 1.348 28 M HN 0.241 nan 8.290 nan 0.000 0.407 29 M N -0.246 119.339 119.600 -0.024 0.000 2.229 29 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 29 M C 1.964 178.260 176.300 -0.007 0.000 1.063 29 M CA 1.357 56.645 55.300 -0.019 0.000 1.114 29 M CB -0.361 32.225 32.600 -0.022 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.174 120.055 121.223 0.010 0.000 2.027 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 30 L C 2.635 179.508 176.870 0.006 0.000 1.074 30 L CA 1.438 56.288 54.840 0.016 0.000 0.745 30 L CB -0.806 41.282 42.059 0.049 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.072 113.485 114.554 0.005 0.000 3.043 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 31 T C 1.031 175.721 174.700 -0.016 0.000 1.094 31 T CA 0.755 62.849 62.100 -0.010 0.000 1.127 31 T CB -0.213 68.645 68.868 -0.016 0.000 0.905 31 T HN 0.592 nan 8.240 nan 0.000 0.490 32 G N 2.523 111.313 108.800 -0.017 0.000 2.401 32 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.283 32 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.283 32 G C -0.199 174.684 174.900 -0.028 0.000 1.117 32 G CA 0.363 45.451 45.100 -0.021 0.000 1.051 32 G HN 0.805 nan 8.290 nan 0.000 0.510 33 M N -0.926 118.646 119.600 -0.045 0.000 2.644 33 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 33 M C -0.363 175.876 176.300 -0.102 0.000 1.215 33 M CA -1.035 54.230 55.300 -0.059 0.000 0.871 33 M CB 2.033 34.596 32.600 -0.060 0.000 1.740 33 M HN 0.138 nan 8.290 nan 0.000 0.464 34 D N 0.426 120.773 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.901 4.640 -0.000 0.000 0.260 34 D C -0.121 176.090 176.300 -0.147 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.104 0.000 1.085 34 D CB 0.187 40.998 40.800 0.020 0.000 1.222 34 D HN 0.720 nan 8.370 nan 0.000 0.626 35 Y N -1.048 119.276 120.300 0.040 0.000 2.529 35 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 35 Y C 1.950 177.884 175.900 0.057 0.000 1.177 35 Y CA 0.138 58.267 58.100 0.049 0.000 1.305 35 Y CB 0.078 38.564 38.460 0.043 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.355 119.237 120.500 0.153 0.000 2.308 36 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 36 R C 0.639 176.993 176.300 0.091 0.000 0.898 36 R CA 0.346 56.517 56.100 0.119 0.000 1.046 36 R CB 0.530 30.889 30.300 0.097 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.551 115.143 114.554 0.063 0.000 2.930 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 37 T C -0.798 173.923 174.700 0.034 0.000 1.052 37 T CA -0.808 61.319 62.100 0.045 0.000 1.017 37 T CB 1.193 70.075 68.868 0.023 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.085 120.670 120.570 0.025 0.000 3.206 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.313 38 I C -1.217 174.873 176.117 -0.044 0.000 1.103 38 I CA -1.386 59.909 61.300 -0.007 0.000 0.985 38 I CB 1.871 39.873 38.000 0.002 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.771 123.217 120.500 -0.090 0.000 2.422 39 R HA 0.464 4.804 4.340 -0.000 0.000 0.307 39 R C -0.807 175.392 176.300 -0.168 0.000 1.004 39 R CA -0.522 55.516 56.100 -0.103 0.000 0.882 39 R CB 1.449 31.701 30.300 -0.080 0.000 1.164 39 R HN 0.679 nan 8.270 nan 0.000 0.489 40 R N 2.423 122.820 120.500 -0.171 0.000 2.621 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.292 40 R C -1.247 174.897 176.300 -0.260 0.000 0.969 40 R CA -0.707 55.252 56.100 -0.236 0.000 0.887 40 R CB 1.755 31.942 30.300 -0.189 0.000 1.180 40 R HN 0.341 nan 8.270 nan 0.000 0.450 41 K N 2.492 122.665 120.400 -0.379 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.618 174.561 176.600 -0.701 0.000 0.958 41 K CA -0.443 55.486 56.287 -0.596 0.000 0.806 41 K CB 1.408 33.364 32.500 -0.908 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.961 125.081 120.400 -0.466 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.255 176.391 176.300 -0.274 0.000 1.156 42 D CA -0.055 53.785 54.000 -0.266 0.000 0.896 42 D CB 0.355 41.109 40.800 -0.077 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.835 123.144 121.300 0.014 0.000 2.388 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 43 W C 1.205 177.733 176.519 0.015 0.000 1.212 43 W CA 0.099 57.450 57.345 0.010 0.000 1.271 43 W CB 0.095 29.560 29.460 0.009 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.952 114.874 115.700 0.210 0.000 2.594 44 S HA 0.454 4.923 4.470 -0.000 0.000 0.296 44 S C -0.486 174.164 174.600 0.083 0.000 1.124 44 S CA -0.964 57.312 58.200 0.128 0.000 1.011 44 S CB 1.700 64.975 63.200 0.125 0.000 1.016 44 S HN -0.039 nan 8.310 nan 0.000 0.485 45 S N 3.595 119.324 115.700 0.048 0.000 2.575 45 S HA 0.235 4.705 4.470 -0.000 0.000 0.295 45 S C -2.282 172.328 174.600 0.015 0.000 1.267 45 S CA -0.542 57.673 58.200 0.025 0.000 1.074 45 S CB -0.496 62.709 63.200 0.009 0.000 0.829 45 S HN 0.613 nan 8.310 nan 0.000 0.497 46 P HA 0.214 nan 4.420 nan 0.000 0.271 46 P C -0.869 176.372 177.300 -0.098 0.000 1.216 46 P CA -0.195 62.860 63.100 -0.075 0.000 0.776 46 P CB 0.362 31.934 31.700 -0.213 0.000 0.881 47 L N 3.603 124.768 121.223 -0.096 0.000 2.312 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 47 L C 0.642 177.451 176.870 -0.101 0.000 1.070 47 L CA -0.290 54.505 54.840 -0.075 0.000 0.805 47 L CB 0.563 42.598 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.063 120.714 118.700 -0.081 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.038 174.441 175.510 -0.051 0.000 0.974 48 N CA -0.320 52.683 53.050 -0.078 0.000 0.941 48 N CB 1.872 40.313 38.487 -0.076 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 49 T N 1.034 115.561 114.554 -0.044 0.000 2.815 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 49 T C 0.706 175.392 174.700 -0.025 0.000 1.000 49 T CA -0.299 61.783 62.100 -0.029 0.000 0.958 49 T CB 1.555 70.410 68.868 -0.022 0.000 0.944 49 T HN 0.712 nan 8.240 nan 0.000 0.442 50 A N 3.332 126.139 122.820 -0.021 0.000 5.584 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.303 50 A C 0.551 178.123 177.584 -0.020 0.000 1.923 50 A CA 0.633 52.660 52.037 -0.017 0.000 0.717 50 A CB -1.459 17.534 19.000 -0.011 0.000 1.281 50 A HN 0.793 nan 8.150 nan 0.000 0.379 51 L N 1.627 122.841 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 51 L C 0.048 176.910 176.870 -0.013 0.000 1.358 51 L CA -0.025 54.806 54.840 -0.015 0.000 1.233 51 L CB -0.939 41.115 42.059 -0.008 0.000 1.594 51 L HN 0.478 nan 8.230 nan 0.000 0.439 52 N N -0.050 118.636 118.700 -0.023 0.000 2.308 52 N HA 0.342 5.082 4.740 -0.000 0.000 0.283 52 N C -1.545 173.933 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.982 38.487 -0.011 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.652 121.522 119.914 -0.074 0.000 2.407 53 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 53 V C -0.650 175.316 176.094 -0.213 0.000 1.018 53 V CA -0.429 61.764 62.300 -0.179 0.000 0.842 53 V CB 1.503 33.174 31.823 -0.254 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.539 125.219 119.800 -0.200 0.000 2.314 54 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 54 Q C -1.672 174.224 176.000 -0.172 0.000 0.951 54 Q CA -0.649 55.090 55.803 -0.107 0.000 0.909 54 Q CB 1.132 29.851 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.423 123.762 120.300 0.066 0.000 2.627 55 Y HA 0.024 4.574 4.550 -0.000 0.000 0.347 55 Y C 1.773 177.709 175.900 0.060 0.000 1.099 55 Y CA 0.005 58.147 58.100 0.070 0.000 1.408 55 Y CB 0.594 39.109 38.460 0.092 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.158 113.480 114.554 0.139 0.000 2.607 56 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 56 T C 0.655 175.438 174.700 0.138 0.000 1.049 56 T CA 1.726 63.892 62.100 0.110 0.000 1.162 56 T CB -0.147 68.766 68.868 0.076 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.821 119.627 118.700 0.176 0.000 2.747 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.262 57 N C -2.134 173.538 175.510 0.270 0.000 1.261 57 N CA -0.331 52.852 53.050 0.221 0.000 0.809 57 N CB 1.533 40.156 38.487 0.227 0.000 1.450 57 N HN 0.279 nan 8.380 nan 0.000 0.560 58 T N 1.270 115.935 114.554 0.186 0.000 2.937 58 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 58 T C -0.698 173.966 174.700 -0.060 0.000 0.991 58 T CA -0.437 61.682 62.100 0.031 0.000 0.990 58 T CB 1.006 69.871 68.868 -0.005 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.141 118.817 115.700 -0.041 0.000 2.508 59 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 59 S C -0.199 174.137 174.600 -0.440 0.000 1.192 59 S CA -0.681 57.417 58.200 -0.169 0.000 1.070 59 S CB 0.410 63.804 63.200 0.323 0.000 1.004 59 S HN 0.541 nan 8.310 nan 0.000 0.493 60 I N 2.991 123.042 120.570 -0.867 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.013 174.514 176.117 -0.984 0.000 1.056 60 I CA -0.576 60.146 61.300 -0.963 0.000 1.057 60 I CB 1.823 39.134 38.000 -1.148 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.742 126.047 120.570 -0.441 0.000 2.388 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.281 61 I C 0.105 176.165 176.117 -0.095 0.000 1.046 61 I CA -0.264 60.922 61.300 -0.190 0.000 1.187 61 I CB 1.145 39.119 38.000 -0.043 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.249 127.082 122.820 0.022 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.952 178.630 177.584 0.156 0.000 1.220 62 A CA -0.075 52.041 52.037 0.131 0.000 0.835 62 A CB 0.805 19.967 19.000 0.269 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.423 110.270 108.800 0.078 0.000 2.249 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 63 G C 1.524 176.440 174.900 0.026 0.000 1.036 63 G CA 1.090 46.208 45.100 0.030 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.715 107.102 108.800 0.029 0.000 2.155 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G C 0.402 175.428 174.900 0.210 0.000 0.983 64 G CA 0.829 45.997 45.100 0.113 0.000 0.676 64 G HN 1.064 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.237 120.500 0.192 0.000 2.265 65 R HA 0.431 4.771 4.340 -0.000 0.000 0.328 65 R C -0.560 175.891 176.300 0.253 0.000 0.969 65 R CA -1.061 55.185 56.100 0.243 0.000 0.832 65 R CB 0.824 31.265 30.300 0.235 0.000 1.139 65 R HN 0.293 nan 8.270 nan 0.000 0.457 66 Y N 4.840 125.192 120.300 0.086 0.000 2.316 66 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 66 Y C -0.704 175.262 175.900 0.109 0.000 1.083 66 Y CA -0.610 57.472 58.100 -0.029 0.000 1.206 66 Y CB 0.462 38.862 38.460 -0.099 0.000 1.195 66 Y HN 0.538 nan 8.280 nan 0.000 0.497 67 F N 2.151 121.677 119.950 -0.706 0.000 2.641 67 F HA 0.623 5.150 4.527 -0.000 0.000 0.308 67 F C -1.603 173.811 175.800 -0.643 0.000 1.105 67 F CA -1.271 56.408 58.000 -0.535 0.000 0.964 67 F CB 1.306 40.154 39.000 -0.254 0.000 1.294 67 F HN 0.366 nan 8.300 nan 0.000 0.442 68 E N 2.952 123.024 120.200 -0.214 0.000 2.183 68 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 68 E C -1.319 175.291 176.600 0.017 0.000 0.919 68 E CA -0.948 55.366 56.400 -0.143 0.000 0.781 68 E CB 2.596 32.260 29.700 -0.060 0.000 1.140 68 E HN 0.631 nan 8.360 nan 0.000 0.402 69 L N 4.537 125.769 121.223 0.015 0.000 2.272 69 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 69 L C -0.651 176.278 176.870 0.100 0.000 1.045 69 L CA -0.409 54.470 54.840 0.065 0.000 0.842 69 L CB 0.076 42.151 42.059 0.027 0.000 1.224 69 L HN 0.361 nan 8.230 nan 0.000 0.430 70 L N 4.360 125.637 121.223 0.089 0.000 2.297 70 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 70 L C 0.040 176.962 176.870 0.087 0.000 1.040 70 L CA -0.545 54.347 54.840 0.086 0.000 0.867 70 L CB 0.555 42.650 42.059 0.060 0.000 1.244 70 L HN 0.639 nan 8.230 nan 0.000 0.433 71 N N 0.940 119.701 118.700 0.103 0.000 2.735 71 N HA -0.228 4.511 4.740 -0.000 0.000 0.248 71 N C -0.146 175.422 175.510 0.097 0.000 1.083 71 N CA 0.647 53.751 53.050 0.089 0.000 0.703 71 N CB -0.854 37.669 38.487 0.059 0.000 1.005 71 N HN 0.624 nan 8.380 nan 0.000 0.550 72 E N 0.671 120.956 120.200 0.142 0.000 2.105 72 E HA 0.241 4.591 4.350 -0.000 0.000 0.285 72 E C -0.680 176.034 176.600 0.190 0.000 1.055 72 E CA -0.211 56.280 56.400 0.152 0.000 0.843 72 E CB 0.477 30.272 29.700 0.159 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.359 117.986 114.554 0.121 0.000 2.845 73 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 73 T C -0.726 174.039 174.700 0.109 0.000 0.980 73 T CA -0.698 61.457 62.100 0.092 0.000 1.071 73 T CB 1.380 70.275 68.868 0.045 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.637 122.620 119.914 0.114 0.000 2.444 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 74 V C 0.037 176.169 176.094 0.064 0.000 1.022 74 V CA -0.942 61.427 62.300 0.114 0.000 0.850 74 V CB 0.966 32.901 31.823 0.187 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.213 130.063 122.820 0.051 0.000 2.498 75 A HA 0.644 4.964 4.320 -0.000 0.000 0.239 75 A C -0.440 177.161 177.584 0.030 0.000 1.068 75 A CA 0.118 52.175 52.037 0.032 0.000 0.766 75 A CB 0.080 19.098 19.000 0.029 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.961 122.193 121.223 0.016 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.341 177.218 176.870 0.011 0.000 1.011 76 L CA -0.794 54.053 54.840 0.011 0.000 0.818 76 L CB 1.732 43.787 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.317 120.724 120.400 0.013 0.000 2.183 77 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 77 K C -0.034 176.570 176.600 0.006 0.000 1.009 77 K CA -0.490 55.806 56.287 0.014 0.000 0.888 77 K CB 1.384 33.899 32.500 0.025 0.000 1.078 77 K HN 0.765 nan 8.250 nan 0.000 0.459 78 G N 3.061 111.863 108.800 0.005 0.000 2.365 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 78 G C -0.311 174.590 174.900 0.001 0.000 1.288 78 G CA -0.059 45.041 45.100 0.001 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.148 120.546 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.329 176.630 176.300 0.001 0.000 1.149 79 D CA 1.573 55.572 54.000 -0.003 0.000 0.682 79 D CB -1.035 39.765 40.800 -0.000 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.871 114.830 115.700 0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.066 174.662 174.600 -0.007 0.000 1.115 80 S CA -0.752 57.454 58.200 0.010 0.000 0.889 80 S CB 3.059 66.274 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.417 123.334 119.914 0.005 0.000 2.322 81 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 81 V C -0.076 175.979 176.094 -0.065 0.000 1.074 81 V CA -0.621 61.640 62.300 -0.065 0.000 0.909 81 V CB -0.287 31.510 31.823 -0.044 0.000 1.090 81 V HN 0.677 nan 8.190 nan 0.000 0.486 82 N N 4.053 122.685 118.700 -0.115 0.000 2.422 82 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 82 N C -0.952 174.447 175.510 -0.185 0.000 1.063 82 N CA -0.162 52.858 53.050 -0.049 0.000 0.959 82 N CB 1.290 39.761 38.487 -0.027 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.694 122.970 120.300 -0.040 0.000 2.504 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 83 Y C 0.536 176.307 175.900 -0.215 0.000 0.974 83 Y CA -0.866 57.154 58.100 -0.134 0.000 1.232 83 Y CB 0.533 38.974 38.460 -0.032 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.053 124.446 120.570 -0.296 0.000 2.452 84 I HA 0.102 4.271 4.170 -0.000 0.000 0.287 84 I C -0.011 175.752 176.117 -0.590 0.000 1.079 84 I CA -0.282 60.791 61.300 -0.379 0.000 1.387 84 I CB -0.485 37.214 38.000 -0.501 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.629 122.665 119.070 -0.056 0.000 2.529 85 H HA 0.686 5.242 4.556 -0.000 0.000 0.348 85 H C -0.072 175.431 175.328 0.291 0.000 1.152 85 H CA -0.632 55.484 56.048 0.114 0.000 1.202 85 H CB 1.831 31.646 29.762 0.087 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.981 126.091 122.820 0.484 0.000 2.253 86 A HA 0.321 4.641 4.320 -0.000 0.000 0.316 86 A C -0.604 177.084 177.584 0.172 0.000 1.327 86 A CA -0.890 51.338 52.037 0.317 0.000 0.917 86 A CB -0.064 19.152 19.000 0.359 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.777 121.513 118.700 0.060 0.000 2.444 87 N HA 0.431 5.171 4.740 -0.000 0.000 0.262 87 N C -1.068 174.409 175.510 -0.056 0.000 0.974 87 N CA -0.028 53.034 53.050 0.020 0.000 0.933 87 N CB 1.685 40.182 38.487 0.018 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.046 121.599 120.570 -0.029 0.000 2.355 88 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 88 I C -0.318 175.786 176.117 -0.022 0.000 0.999 88 I CA -0.574 60.698 61.300 -0.048 0.000 1.163 88 I CB 1.336 39.329 38.000 -0.012 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.330 126.710 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.610 176.900 176.300 -0.018 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.021 0.000 0.894 89 D CB 1.386 42.173 40.800 -0.023 0.000 1.111 89 D HN 0.397 nan 8.370 nan 0.000 0.544 90 L N 2.034 123.252 121.223 -0.007 0.000 2.191 90 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 90 L C 2.418 179.286 176.870 -0.002 0.000 1.103 90 L CA 1.542 56.382 54.840 -0.000 0.000 0.769 90 L CB -0.600 41.464 42.059 0.009 0.000 0.908 90 L HN 0.509 nan 8.230 nan 0.000 0.438 91 T N -3.809 110.742 114.554 -0.005 0.000 2.867 91 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.005 0.000 1.057 91 T CA 0.537 62.635 62.100 -0.004 0.000 1.136 91 T CB -0.197 68.667 68.868 -0.006 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.772 121.566 119.800 -0.010 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.233 177.226 176.000 -0.011 0.000 1.354 92 Q CA 0.084 55.880 55.803 -0.012 0.000 0.953 92 Q CB 0.275 29.002 28.738 -0.019 0.000 1.613 92 Q HN 0.434 nan 8.270 nan 0.000 0.572 93 T N 0.420 114.971 114.554 -0.005 0.000 2.803 93 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 93 T C 1.546 176.245 174.700 -0.001 0.000 1.052 93 T CA 1.578 63.678 62.100 -0.000 0.000 1.136 93 T CB 0.385 69.256 68.868 0.005 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.281 124.099 122.820 -0.003 0.000 1.872 94 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 94 A C 1.223 178.802 177.584 -0.009 0.000 1.187 94 A CA 0.875 52.910 52.037 -0.003 0.000 0.614 94 A CB 0.014 19.012 19.000 -0.002 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 N N -0.651 118.038 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.255 95 N C -2.571 172.908 175.510 -0.051 0.000 1.195 95 N CA -0.878 52.151 53.050 -0.034 0.000 0.790 95 N CB 1.729 40.198 38.487 -0.030 0.000 1.216 95 N HN 0.075 nan 8.380 nan 0.000 0.528 96 P HA -0.016 nan 4.420 nan 0.000 0.218 96 P C 0.491 177.712 177.300 -0.131 0.000 1.152 96 P CA 0.718 63.773 63.100 -0.074 0.000 0.826 96 P CB 0.572 32.239 31.700 -0.055 0.000 0.790 97 V N 0.920 120.706 119.914 -0.214 0.000 2.465 97 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 97 V C 0.350 176.303 176.094 -0.235 0.000 1.045 97 V CA -0.229 61.855 62.300 -0.360 0.000 0.938 97 V CB 0.963 32.296 31.823 -0.817 0.000 0.986 97 V HN 0.148 nan 8.190 nan 0.000 0.467 98 S N 5.397 120.993 115.700 -0.173 0.000 2.549 98 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 98 S C -1.107 173.480 174.600 -0.020 0.000 1.109 98 S CA -0.886 57.269 58.200 -0.075 0.000 0.905 98 S CB 1.646 64.823 63.200 -0.038 0.000 1.081 98 S HN 0.427 nan 8.310 nan 0.000 0.477 99 L N 2.286 123.533 121.223 0.040 0.000 2.334 99 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 99 L C -0.157 176.785 176.870 0.121 0.000 1.020 99 L CA -0.583 54.332 54.840 0.124 0.000 0.812 99 L CB 2.080 44.245 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.781 116.574 115.700 0.155 0.000 2.566 100 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 100 S C -0.853 173.842 174.600 0.159 0.000 1.157 100 S CA -0.823 57.456 58.200 0.131 0.000 0.938 100 S CB 1.788 65.047 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.691 125.584 122.820 0.121 0.000 2.269 101 A HA 0.707 5.026 4.320 -0.000 0.000 0.302 101 A C 0.083 177.748 177.584 0.135 0.000 1.266 101 A CA -0.448 51.656 52.037 0.112 0.000 0.894 101 A CB 0.136 19.179 19.000 0.071 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.699 121.026 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.994 177.724 176.600 0.217 0.000 0.944 102 E CA -0.082 56.430 56.400 0.186 0.000 0.815 102 E CB 1.453 31.248 29.700 0.159 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.490 113.144 114.554 0.133 0.000 2.777 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 103 T C 0.756 175.524 174.700 0.114 0.000 1.040 103 T CA 0.716 62.890 62.100 0.124 0.000 1.141 103 T CB 0.062 68.960 68.868 0.050 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.749 123.524 122.820 -0.075 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.688 176.572 177.584 -0.538 0.000 1.143 104 A CA -0.879 50.853 52.037 -0.508 0.000 0.728 104 A CB 0.879 19.703 19.000 -0.292 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.746 119.958 118.700 -0.814 0.000 2.434 105 N HA 0.014 4.754 4.740 -0.000 0.000 0.273 105 N C -0.677 174.836 175.510 0.005 0.000 1.210 105 N CA 0.072 52.993 53.050 -0.215 0.000 0.992 105 N CB -0.259 38.119 38.487 -0.183 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.432 120.190 118.700 0.098 0.000 2.575 106 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 106 N C -0.591 174.894 175.510 -0.041 0.000 1.202 106 N CA -0.020 52.969 53.050 -0.101 0.000 0.945 106 N CB 0.216 38.536 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.528 117.303 115.700 0.125 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.441 176.080 174.600 0.065 0.000 1.259 107 S CA -0.527 57.755 58.200 0.137 0.000 1.061 107 S CB 0.548 63.842 63.200 0.158 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.698 121.430 118.700 0.053 0.000 2.387 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.176 108 N C 1.057 176.590 175.510 0.039 0.000 1.022 108 N CA 0.635 53.700 53.050 0.026 0.000 0.883 108 N CB -0.603 37.883 38.487 -0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.188 108.657 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.430 174.464 174.900 -0.010 0.000 1.062 109 G CA 0.195 45.359 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.968 120.841 119.914 -0.069 0.000 2.529 110 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 110 V C 0.918 176.719 176.094 -0.489 0.000 1.028 110 V CA -0.020 62.168 62.300 -0.186 0.000 1.074 110 V CB 1.493 33.256 31.823 -0.099 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.057 125.077 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.227 177.258 176.300 -0.448 0.000 1.224 111 D CA -0.124 53.282 54.000 -0.990 0.000 0.999 111 D CB 0.490 40.957 40.800 -0.555 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.372 120.756 120.570 -0.310 0.000 2.439 112 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 112 I C 1.551 177.677 176.117 0.015 0.000 1.139 112 I CA 0.394 61.659 61.300 -0.059 0.000 1.438 112 I CB -0.160 37.857 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.815 120.572 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.426 176.967 175.510 0.051 0.000 1.017 113 N CA 1.319 54.433 53.050 0.106 0.000 0.861 113 N CB -0.368 38.228 38.487 0.183 0.000 0.986 113 N HN 0.571 nan 8.380 nan 0.000 0.428 114 N N -0.094 118.624 118.700 0.030 0.000 2.436 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 114 N C 1.162 176.667 175.510 -0.008 0.000 1.026 114 N CA 0.501 53.560 53.050 0.015 0.000 0.880 114 N CB 0.539 39.039 38.487 0.022 0.000 1.061 114 N HN 0.109 nan 8.380 nan 0.000 0.434 115 G N -0.095 108.680 108.800 -0.041 0.000 3.107 115 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 115 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 115 G C -0.492 174.383 174.900 -0.043 0.000 1.339 115 G CA -0.194 44.881 45.100 -0.042 0.000 1.033 115 G HN 0.035 nan 8.290 nan 0.000 0.567 116 S N -1.877 113.799 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.284 116 S C 0.419 174.992 174.600 -0.045 0.000 1.146 116 S CA 0.440 58.620 58.200 -0.033 0.000 0.997 116 S CB 1.177 64.364 63.200 -0.022 0.000 1.081 116 S HN 2.075 nan 8.310 nan 0.000 0.553 117 G N -0.793 107.986 108.800 -0.035 0.000 2.462 117 G HA2 0.027 3.987 3.960 -0.000 0.000 0.685 117 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 117 G C -1.585 173.297 174.900 -0.030 0.000 1.295 117 G CA -0.744 44.334 45.100 -0.036 0.000 0.941 117 G HN 0.834 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.552 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.723 4.120 -0.000 0.000 0.283 118 V C 0.360 176.449 176.094 -0.008 0.000 1.023 118 V CA -0.635 61.655 62.300 -0.016 0.000 0.857 118 V CB 1.283 33.095 31.823 -0.018 0.000 0.985 118 V HN 0.997 nan 8.190 nan 0.000 0.443 119 L N 6.434 127.665 121.223 0.014 0.000 2.290 119 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 119 L C -0.068 176.844 176.870 0.071 0.000 1.078 119 L CA 0.348 55.217 54.840 0.049 0.000 0.815 119 L CB 0.493 42.611 42.059 0.099 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.488 124.936 120.400 0.080 0.000 2.292 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 120 K C -1.691 175.031 176.600 0.202 0.000 0.940 120 K CA -0.789 55.565 56.287 0.112 0.000 0.811 120 K CB 2.554 35.057 32.500 0.005 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.487 123.588 119.914 0.313 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.091 175.182 176.094 0.298 0.000 1.115 121 V CA -0.829 61.652 62.300 0.302 0.000 0.912 121 V CB 1.388 33.344 31.823 0.222 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.000 126.368 119.300 0.114 0.000 2.593 122 C HA 0.559 5.019 4.460 -0.000 0.000 0.409 122 C C 1.223 176.215 174.990 0.003 0.000 1.304 122 C CA 0.416 59.286 59.018 -0.246 0.000 2.007 122 C CB -0.341 27.171 27.740 -0.379 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.355 121.244 119.950 -0.101 0.000 2.784 123 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 123 F C 0.088 175.854 175.800 -0.057 0.000 1.026 123 F CA -0.296 57.664 58.000 -0.067 0.000 1.188 123 F CB -0.077 38.876 39.000 -0.078 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.852 120.911 120.400 -0.569 0.000 2.819 124 D HA 0.521 5.161 4.640 -0.000 0.000 0.232 124 D C -1.215 174.879 176.300 -0.343 0.000 1.160 124 D CA -0.313 53.491 54.000 -0.326 0.000 0.858 124 D CB 2.766 43.433 40.800 -0.221 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.323 122.737 120.570 -0.260 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.467 175.491 176.117 -0.265 0.000 1.016 125 I CA -0.839 60.238 61.300 -0.372 0.000 1.151 125 I CB 1.787 39.537 38.000 -0.418 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.180 124.945 119.914 -0.248 0.000 2.333 126 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 126 V C 0.291 176.294 176.094 -0.151 0.000 1.028 126 V CA -0.373 61.831 62.300 -0.160 0.000 0.851 126 V CB 1.320 33.074 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.174 118.655 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.395 175.056 174.700 -0.064 0.000 0.945 127 T CA -0.376 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.975 69.793 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.098 114.427 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.354 175.039 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.698 70.547 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.347 115.340 115.700 -0.020 0.000 2.786 129 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 129 S C 1.608 176.202 174.600 -0.011 0.000 1.080 129 S CA -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.527 63.718 63.200 -0.015 0.000 1.325 129 S HN 1.084 nan 8.310 nan 0.000 0.576 130 G N 0.147 108.942 108.800 -0.008 0.000 2.430 130 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 130 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 130 G C 1.323 176.219 174.900 -0.007 0.000 1.146 130 G CA 1.277 46.373 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.309 112.240 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.374 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.110 63.204 62.100 -0.010 0.000 1.158 131 T CB 0.205 69.067 68.868 -0.009 0.000 0.867 131 T HN 0.396 nan 8.240 nan 0.000 0.429 132 G N 0.689 109.479 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.525 3.960 -0.000 0.000 0.233 132 G HA3 0.565 4.525 3.960 -0.000 0.000 0.233 132 G C -1.406 173.477 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.636 45.100 -0.022 0.000 0.801 132 G HN 0.342 nan 8.290 nan 0.000 0.605 133 V N 1.198 121.091 119.914 -0.035 0.000 2.509 133 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 133 V C 1.438 177.509 176.094 -0.038 0.000 1.047 133 V CA 0.475 62.749 62.300 -0.043 0.000 0.952 133 V CB 1.066 32.856 31.823 -0.055 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.469 134 T N 0.157 114.688 114.554 -0.039 0.000 2.988 134 T HA 0.157 4.507 4.350 -0.000 0.000 0.240 134 T C 0.661 175.338 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.034 0.000 1.155 134 T CB 0.234 69.083 68.868 -0.030 0.000 0.872 134 T HN 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.081 115.752 115.700 -0.048 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.307 173.254 174.600 -0.065 0.000 1.135 135 S CA -0.822 57.348 58.200 -0.050 0.000 0.858 135 S CB 2.090 65.263 63.200 -0.045 0.000 1.114 135 S HN 0.265 nan 8.310 nan 0.000 0.468 136 T N 1.886 116.403 114.554 -0.061 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.098 173.567 174.700 -0.058 0.000 0.993 136 T CA -0.705 61.354 62.100 -0.068 0.000 0.975 136 T CB 1.382 70.215 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.147 124.501 120.400 -0.075 0.000 2.502 137 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 137 K C -2.932 173.633 176.600 -0.059 0.000 0.947 137 K CA -2.224 54.027 56.287 -0.061 0.000 0.834 137 K CB 1.531 33.991 32.500 -0.067 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.171 nan 4.420 nan 0.000 0.281 138 P C -0.151 177.145 177.300 -0.006 0.000 1.249 138 P CA -0.643 62.454 63.100 -0.005 0.000 0.810 138 P CB 0.611 32.326 31.700 0.025 0.000 1.008 139 I N 1.665 122.239 120.570 0.008 0.000 2.692 139 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 139 I C 1.036 177.167 176.117 0.023 0.000 1.159 139 I CA -0.175 61.137 61.300 0.020 0.000 1.423 139 I CB 0.718 38.739 38.000 0.035 0.000 1.380 139 I HN 0.125 nan 8.210 nan 0.000 0.580 140 V N 7.238 127.163 119.914 0.018 0.000 2.763 140 V HA -0.042 4.078 4.120 -0.000 0.000 0.306 140 V C 0.489 176.590 176.094 0.010 0.000 1.059 140 V CA -0.002 62.304 62.300 0.010 0.000 1.138 140 V CB 0.793 32.622 31.823 0.010 0.000 0.940 140 V HN 0.729 nan 8.190 nan 0.000 0.489 141 Q N 4.090 123.889 119.800 -0.002 0.000 2.563 141 Q HA 0.279 4.619 4.340 -0.000 0.000 0.232 141 Q C -0.377 175.618 176.000 -0.009 0.000 1.106 141 Q CA -0.253 55.545 55.803 -0.009 0.000 0.913 141 Q CB 0.780 29.503 28.738 -0.025 0.000 1.175 141 Q HN 0.793 nan 8.270 nan 0.000 0.540 142 T N 1.262 115.816 114.554 -0.001 0.000 2.738 142 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 142 T C 0.353 175.048 174.700 -0.007 0.000 0.913 142 T CA -0.077 62.022 62.100 -0.001 0.000 1.103 142 T CB 0.488 69.360 68.868 0.006 0.000 0.880 142 T HN 0.217 nan 8.240 nan 0.000 0.526 143 S N 3.702 119.396 115.700 -0.010 0.000 2.592 143 S HA 0.219 4.689 4.470 -0.000 0.000 0.305 143 S C 0.606 175.201 174.600 -0.009 0.000 1.118 143 S CA -0.758 57.434 58.200 -0.013 0.000 1.075 143 S CB 0.104 63.295 63.200 -0.015 0.000 1.107 143 S HN 0.679 nan 8.310 nan 0.000 0.503 144 T N 5.049 119.598 114.554 -0.008 0.000 2.752 144 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 144 T C -0.008 174.689 174.700 -0.006 0.000 0.923 144 T CA -0.030 62.068 62.100 -0.005 0.000 1.112 144 T CB -0.141 68.726 68.868 -0.002 0.000 0.884 144 T HN 0.335 nan 8.240 nan 0.000 0.525 145 L N 2.374 123.594 121.223 -0.005 0.000 2.333 145 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 145 L C 1.072 177.940 176.870 -0.004 0.000 1.014 145 L CA -0.866 53.971 54.840 -0.006 0.000 0.820 145 L CB 2.025 44.079 42.059 -0.008 0.000 1.352 145 L HN 0.416 nan 8.230 nan 0.000 0.421 146 D N -0.459 119.938 120.400 -0.004 0.000 2.355 146 D HA 0.043 4.683 4.640 -0.000 0.000 0.233 146 D C 0.110 176.407 176.300 -0.005 0.000 0.997 146 D CA 0.833 54.832 54.000 -0.003 0.000 0.920 146 D CB 0.808 41.607 40.800 -0.002 0.000 1.063 146 D HN 0.301 nan 8.370 nan 0.000 0.465 147 S N -0.591 115.105 115.700 -0.006 0.000 2.547 147 S HA 0.623 5.093 4.470 -0.000 0.000 0.281 147 S C -1.043 173.551 174.600 -0.009 0.000 1.118 147 S CA -0.700 57.495 58.200 -0.008 0.000 0.947 147 S CB 0.742 63.937 63.200 -0.008 0.000 1.053 147 S HN 0.100 nan 8.310 nan 0.000 0.482 148 I N 3.165 123.728 120.570 -0.011 0.000 2.433 148 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 148 I C -0.313 175.796 176.117 -0.013 0.000 1.001 148 I CA -0.469 60.824 61.300 -0.012 0.000 1.119 148 I CB 2.287 40.280 38.000 -0.012 0.000 1.289 148 I HN 0.507 nan 8.210 nan 0.000 0.438 149 S N 5.248 120.941 115.700 -0.013 0.000 2.328 149 S HA 0.339 4.809 4.470 -0.000 0.000 0.204 149 S C -0.401 174.191 174.600 -0.014 0.000 1.475 149 S CA -0.379 57.813 58.200 -0.014 0.000 1.148 149 S CB 0.918 64.111 63.200 -0.013 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.801 122.706 119.914 -0.014 0.000 2.850 150 V HA 0.454 4.574 4.120 -0.000 0.000 0.315 150 V C 0.208 176.293 176.094 -0.015 0.000 1.064 150 V CA -0.610 61.681 62.300 -0.014 0.000 0.979 150 V CB 1.846 33.661 31.823 -0.014 0.000 1.039 150 V HN 0.654 nan 8.190 nan 0.000 0.452 151 N N 2.103 120.795 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.482 175.019 175.510 -0.014 0.000 1.037 151 N CA 0.643 53.685 53.050 -0.014 0.000 0.869 151 N CB 0.344 38.824 38.487 -0.013 0.000 1.036 151 N HN 0.720 nan 8.380 nan 0.000 0.439 152 D N -0.505 119.887 120.400 -0.013 0.000 2.490 152 D HA 0.503 5.143 4.640 -0.000 0.000 0.232 152 D C -0.822 175.470 176.300 -0.012 0.000 1.053 152 D CA -0.370 53.623 54.000 -0.012 0.000 0.914 152 D CB 2.739 43.533 40.800 -0.011 0.000 1.431 152 D HN -0.096 nan 8.370 nan 0.000 0.483 153 M N 0.516 120.109 119.600 -0.012 0.000 2.421 153 M HA 0.473 4.953 4.480 -0.000 0.000 0.287 153 M C -1.836 174.458 176.300 -0.010 0.000 1.183 153 M CA -0.242 55.052 55.300 -0.011 0.000 0.916 153 M CB 2.366 34.959 32.600 -0.012 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.277 117.826 114.554 -0.010 0.000 2.890 154 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 154 T C -1.119 173.576 174.700 -0.009 0.000 0.993 154 T CA -0.513 61.581 62.100 -0.009 0.000 0.979 154 T CB 1.431 70.294 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.272 123.181 119.914 -0.008 0.000 2.435 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 155 V C 1.212 177.302 176.094 -0.007 0.000 1.030 155 V CA -0.502 61.794 62.300 -0.008 0.000 0.881 155 V CB 1.727 33.546 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.326 118.022 115.700 -0.008 0.000 2.503 156 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 156 S C 1.070 175.667 174.600 -0.006 0.000 1.003 156 S CA 0.416 58.611 58.200 -0.007 0.000 0.910 156 S CB 0.525 63.720 63.200 -0.009 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.797 109.594 108.800 -0.006 0.000 2.694 157 G HA2 0.651 4.611 3.960 -0.000 0.000 0.212 157 G HA3 0.651 4.611 3.960 -0.000 0.000 0.212 157 G C -0.513 174.386 174.900 -0.003 0.000 2.030 157 G CA -0.172 44.925 45.100 -0.004 0.000 0.731 157 G HN 0.429 nan 8.290 nan 0.000 0.795 158 S N -1.033 114.666 115.700 -0.002 0.000 2.550 158 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 158 S C -1.349 173.250 174.600 -0.002 0.000 1.145 158 S CA -0.407 57.792 58.200 -0.001 0.000 0.852 158 S CB 1.828 65.029 63.200 0.001 0.000 1.119 158 S HN 0.383 nan 8.310 nan 0.000 0.465 159 I N 1.913 122.482 120.570 -0.002 0.000 2.354 159 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 159 I C -0.733 175.384 176.117 -0.001 0.000 0.989 159 I CA -0.502 60.797 61.300 -0.003 0.000 1.188 159 I CB 1.455 39.452 38.000 -0.005 0.000 1.342 159 I HN 0.520 nan 8.210 nan 0.000 0.457 160 D N 6.596 126.995 120.400 -0.001 0.000 2.313 160 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 160 D C -0.565 175.734 176.300 -0.002 0.000 1.142 160 D CA -0.217 53.783 54.000 0.001 0.000 0.847 160 D CB 1.052 41.853 40.800 0.003 0.000 1.082 160 D HN 0.284 nan 8.370 nan 0.000 0.480 161 V N 1.997 121.909 119.914 -0.003 0.000 2.769 161 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 161 V C -2.427 173.663 176.094 -0.007 0.000 1.058 161 V CA -2.332 59.963 62.300 -0.008 0.000 0.952 161 V CB 1.310 33.126 31.823 -0.011 0.000 1.019 161 V HN 0.406 nan 8.190 nan 0.000 0.445 162 P HA 0.283 nan 4.420 nan 0.000 0.265 162 P C -0.621 176.671 177.300 -0.014 0.000 1.222 162 P CA 0.104 63.198 63.100 -0.011 0.000 0.767 162 P CB 0.629 32.319 31.700 -0.017 0.000 0.801 163 V N 5.115 125.031 119.914 0.003 0.000 2.394 163 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 163 V C 0.115 176.233 176.094 0.039 0.000 1.031 163 V CA -0.325 61.984 62.300 0.015 0.000 0.881 163 V CB 1.301 33.139 31.823 0.025 0.000 0.982 163 V HN 0.407 nan 8.190 nan 0.000 0.451 164 Q N 2.417 122.253 119.800 0.060 0.000 2.340 164 Q HA 0.663 5.003 4.340 -0.000 0.000 0.268 164 Q C -0.247 175.962 176.000 0.349 0.000 1.031 164 Q CA -0.400 55.500 55.803 0.160 0.000 0.804 164 Q CB 2.332 31.116 28.738 0.077 0.000 1.286 164 Q HN 0.958 nan 8.270 nan 0.000 0.448 165 T N -0.318 114.419 114.554 0.305 0.000 2.856 165 T HA 0.833 5.183 4.350 -0.000 0.000 0.283 165 T C -1.040 173.679 174.700 0.031 0.000 1.008 165 T CA -0.849 61.373 62.100 0.204 0.000 0.997 165 T CB 1.207 70.136 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.511 122.601 121.223 -0.221 0.000 2.482 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 166 L C -0.966 175.761 176.870 -0.237 0.000 0.957 166 L CA -0.214 54.388 54.840 -0.397 0.000 0.836 166 L CB 2.639 44.057 42.059 -1.068 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.909 118.381 114.554 -0.136 0.000 2.842 167 T HA 0.544 4.894 4.350 -0.000 0.000 0.308 167 T C -0.710 173.963 174.700 -0.046 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.059 0.000 0.964 167 T CB 1.054 69.908 68.868 -0.024 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.902 123.797 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.299 176.418 176.094 0.042 0.000 1.029 168 V CA -0.791 61.510 62.300 0.002 0.000 0.870 168 V CB 1.415 33.236 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.974 124.205 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.218 177.865 176.600 0.078 0.000 1.137 169 E CA -0.010 56.428 56.400 0.063 0.000 1.007 169 E CB 1.091 30.820 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.475 125.348 122.820 0.087 0.000 1.958 170 A HA -0.014 4.306 4.320 -0.000 0.000 0.221 170 A C 1.219 178.858 177.584 0.091 0.000 1.178 170 A CA 1.580 53.674 52.037 0.095 0.000 0.642 170 A CB -0.390 18.677 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.150 105.691 108.800 0.069 0.000 2.479 171 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 171 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 171 G C -0.046 174.854 174.900 -0.000 0.000 1.295 171 G CA 0.156 45.281 45.100 0.043 0.000 0.922 171 G HN 1.012 nan 8.290 nan 0.000 0.582 172 N N -1.494 117.186 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.617 177.068 175.510 -0.097 0.000 0.983 172 N CA 3.378 56.370 53.050 -0.097 0.000 0.934 172 N CB -0.970 37.411 38.487 -0.177 0.000 1.115 172 N HN 2.577 nan 8.380 nan 0.000 0.593 173 G N -1.755 107.019 108.800 -0.044 0.000 2.145 173 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.145 173 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.145 173 G C -0.579 174.332 174.900 0.017 0.000 1.017 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.682 173 G HN 0.379 nan 8.290 nan 0.000 0.504 174 L N 0.758 122.007 121.223 0.042 0.000 2.317 174 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 174 L C -0.121 176.831 176.870 0.136 0.000 1.024 174 L CA -0.760 54.147 54.840 0.110 0.000 0.810 174 L CB 1.865 44.007 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.352 124.266 119.800 0.190 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -2.000 174.123 176.000 0.204 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.696 30.567 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.166 124.461 121.223 0.120 0.000 2.343 176 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 176 L C -0.496 176.400 176.870 0.044 0.000 0.996 176 L CA -0.695 54.158 54.840 0.022 0.000 0.831 176 L CB 1.959 43.994 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.418 124.267 119.800 0.081 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.211 174.810 176.000 0.034 0.000 1.051 177 Q CA -0.670 55.199 55.803 0.111 0.000 0.874 177 Q CB 1.212 30.141 28.738 0.318 0.000 1.207 177 Q HN 0.516 nan 8.270 nan 0.000 0.508 178 L N 2.398 123.618 121.223 -0.005 0.000 2.312 178 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 178 L C 0.264 177.228 176.870 0.156 0.000 1.070 178 L CA 0.072 54.950 54.840 0.064 0.000 0.805 178 L CB 1.677 43.760 42.059 0.041 0.000 1.174 178 L HN 0.348 nan 8.230 nan 0.000 0.434 179 T N 2.675 117.338 114.554 0.180 0.000 2.963 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.419 174.349 174.700 0.113 0.000 1.048 179 T CA -0.704 61.492 62.100 0.161 0.000 1.033 179 T CB 0.684 69.602 68.868 0.083 0.000 1.010 179 T HN 0.382 nan 8.240 nan 0.000 0.469 180 K N 3.415 123.891 120.400 0.127 0.000 2.234 180 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 180 K C -0.608 175.949 176.600 -0.071 0.000 1.038 180 K CA -0.632 55.604 56.287 -0.086 0.000 0.888 180 K CB 0.550 32.800 32.500 -0.417 0.000 1.091 180 K HN 0.384 nan 8.250 nan 0.000 0.467 181 K N 3.282 123.640 120.400 -0.070 0.000 2.345 181 K HA 0.142 4.462 4.320 -0.000 0.000 0.255 181 K C -0.332 176.239 176.600 -0.049 0.000 0.934 181 K CA -0.785 55.476 56.287 -0.043 0.000 0.801 181 K CB 1.406 33.894 32.500 -0.020 0.000 1.137 181 K HN 0.819 nan 8.250 nan 0.000 0.424 182 N N 2.443 121.116 118.700 -0.045 0.000 2.753 182 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 182 N C -0.765 174.708 175.510 -0.061 0.000 1.097 182 N CA 1.167 54.191 53.050 -0.044 0.000 0.786 182 N CB -1.051 37.417 38.487 -0.031 0.000 1.137 182 N HN 0.969 nan 8.380 nan 0.000 0.566 183 N N -1.897 116.747 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.044 175.406 175.510 -0.100 0.000 1.115 183 N CA 1.453 54.430 53.050 -0.122 0.000 0.724 183 N CB -0.956 37.474 38.487 -0.096 0.000 1.090 183 N HN 0.763 nan 8.380 nan 0.000 0.558 184 D N -0.411 119.941 120.400 -0.080 0.000 3.093 184 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 184 D C -0.031 176.274 176.300 0.009 0.000 1.512 184 D CA -0.157 53.828 54.000 -0.024 0.000 1.420 184 D CB 0.102 40.889 40.800 -0.022 0.000 1.166 184 D HN 0.083 nan 8.370 nan 0.000 0.285 185 L N 2.354 123.599 121.223 0.037 0.000 2.360 185 L HA 0.505 4.844 4.340 -0.000 0.000 0.276 185 L C -1.164 175.590 176.870 -0.193 0.000 1.121 185 L CA -0.084 54.743 54.840 -0.021 0.000 0.845 185 L CB 1.189 43.282 42.059 0.056 0.000 1.143 185 L HN -0.019 nan 8.230 nan 0.000 0.452 186 V N 6.827 126.498 119.914 -0.404 0.000 2.531 186 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 186 V C -0.105 175.812 176.094 -0.294 0.000 1.034 186 V CA -0.529 61.535 62.300 -0.394 0.000 0.865 186 V CB 1.625 33.090 31.823 -0.597 0.000 0.995 186 V HN 0.576 nan 8.190 nan 0.000 0.424 187 I N 4.867 125.370 120.570 -0.111 0.000 2.330 187 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 187 I C -0.453 175.649 176.117 -0.024 0.000 1.001 187 I CA -0.717 60.546 61.300 -0.061 0.000 1.193 187 I CB 1.816 39.787 38.000 -0.049 0.000 1.345 187 I HN 0.320 nan 8.210 nan 0.000 0.461 188 V N 6.966 126.856 119.914 -0.040 0.000 2.407 188 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 188 V C 0.189 176.109 176.094 -0.291 0.000 1.037 188 V CA -0.696 61.526 62.300 -0.132 0.000 0.900 188 V CB 1.256 32.989 31.823 -0.149 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.635 123.966 120.500 -0.281 0.000 2.338 189 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 189 R C -1.220 174.726 176.300 -0.590 0.000 0.968 189 R CA -0.368 55.501 56.100 -0.386 0.000 0.849 189 R CB 1.360 31.518 30.300 -0.237 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.327 123.017 119.950 -0.434 0.000 2.410 190 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 190 F C -0.025 175.442 175.800 -0.554 0.000 1.106 190 F CA 0.065 57.898 58.000 -0.278 0.000 1.163 190 F CB 0.532 39.523 39.000 -0.016 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.494 120.599 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.478 176.359 175.800 0.135 0.000 1.088 191 F CA -0.984 57.113 58.000 0.162 0.000 0.949 191 F CB 1.629 40.688 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.667 109.655 108.800 0.314 0.000 2.627 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 192 G C -1.290 173.686 174.900 0.126 0.000 1.331 192 G CA -0.673 44.532 45.100 0.176 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.401 115.341 115.700 0.070 0.000 2.789 193 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 193 S C 0.067 174.657 174.600 -0.017 0.000 1.153 193 S CA -0.335 57.889 58.200 0.038 0.000 1.084 193 S CB 1.619 64.839 63.200 0.033 0.000 1.036 193 S HN 1.178 nan 8.310 nan 0.000 0.484 194 V N 3.758 123.639 119.914 -0.055 0.000 2.572 194 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 194 V C 0.451 176.430 176.094 -0.192 0.000 1.039 194 V CA -0.135 62.067 62.300 -0.164 0.000 1.055 194 V CB 0.840 32.480 31.823 -0.306 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.501 118.070 115.700 -0.218 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.589 173.865 174.600 -0.244 0.000 1.134 195 S CA -1.027 57.047 58.200 -0.211 0.000 0.897 195 S CB 1.247 64.363 63.200 -0.139 0.000 1.094 195 S HN 0.872 nan 8.310 nan 0.000 0.473 196 N N -0.262 118.285 118.700 -0.255 0.000 2.610 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.271 196 N C -1.256 174.049 175.510 -0.341 0.000 1.146 196 N CA 0.894 53.786 53.050 -0.263 0.000 0.711 196 N CB -1.243 37.126 38.487 -0.197 0.000 0.883 196 N HN 0.819 nan 8.380 nan 0.000 0.548 197 I N 0.090 120.394 120.570 -0.444 0.000 2.841 197 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 197 I C -1.089 174.713 176.117 -0.524 0.000 1.304 197 I CA -0.351 60.618 61.300 -0.551 0.000 1.019 197 I CB 2.023 39.559 38.000 -0.773 0.000 1.282 197 I HN 0.227 nan 8.210 nan 0.000 0.432 198 Q N 4.398 123.904 119.800 -0.491 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.042 174.983 176.000 0.041 0.000 1.045 198 Q CA -1.175 54.423 55.803 -0.342 0.000 0.861 198 Q CB 1.898 30.184 28.738 -0.753 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.277 120.210 120.400 0.145 0.000 2.412 199 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 199 K C 0.568 177.074 176.600 -0.156 0.000 1.027 199 K CA 0.468 56.814 56.287 0.098 0.000 0.989 199 K CB 0.250 32.816 32.500 0.110 0.000 0.935 199 K HN 0.825 nan 8.250 nan 0.000 0.475 200 G N 2.227 110.519 108.800 -0.848 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.702 173.933 174.900 -0.441 0.000 0.977 200 G CA -0.025 44.327 45.100 -1.246 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.901 121.997 121.300 -0.340 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.640 177.094 176.519 -0.110 0.000 1.197 201 W CA -0.713 56.534 57.345 -0.163 0.000 1.235 201 W CB 0.461 29.854 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.395 120.160 118.700 0.108 0.000 2.399 202 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 202 N C -0.211 175.377 175.510 0.130 0.000 1.272 202 N CA -0.134 52.962 53.050 0.078 0.000 0.928 202 N CB 0.426 38.948 38.487 0.057 0.000 1.158 202 N HN 0.108 nan 8.380 nan 0.000 0.463 203 M N 1.501 121.155 119.600 0.090 0.000 2.180 203 M HA 0.080 4.560 4.480 -0.000 0.000 0.358 203 M C 1.391 177.776 176.300 0.141 0.000 1.233 203 M CA -0.053 55.304 55.300 0.096 0.000 1.114 203 M CB 0.988 33.633 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.458 118.224 115.700 0.111 0.000 2.368 204 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 204 S C 1.161 175.839 174.600 0.132 0.000 1.030 204 S CA 0.858 59.127 58.200 0.114 0.000 0.999 204 S CB -0.594 62.642 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.449 110.322 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 -0.000 0.000 0.225 205 G HA3 0.414 4.374 3.960 -0.000 0.000 0.225 205 G C -0.215 174.806 174.900 0.201 0.000 1.521 205 G CA -0.089 45.086 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.037 114.620 114.554 0.171 0.000 2.932 206 T HA 0.156 4.506 4.350 -0.000 0.000 0.312 206 T C -0.691 174.210 174.700 0.335 0.000 1.071 206 T CA 0.198 62.423 62.100 0.208 0.000 1.128 206 T CB 0.729 69.670 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.034 122.352 121.300 0.030 0.000 2.436 207 W HA 0.494 5.154 4.660 -0.000 0.000 0.347 207 W C -0.386 176.154 176.519 0.034 0.000 1.136 207 W CA -1.215 56.152 57.345 0.037 0.000 1.286 207 W CB 0.491 29.974 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.298 123.333 119.914 0.202 0.000 2.572 208 V HA -0.055 4.065 4.120 -0.000 0.000 0.291 208 V C -0.070 176.141 176.094 0.194 0.000 1.039 208 V CA -0.358 62.026 62.300 0.139 0.000 1.055 208 V CB -0.187 31.689 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.120 123.619 120.400 0.164 0.000 2.400 209 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 209 D C 1.178 177.619 176.300 0.235 0.000 1.157 209 D CA -0.125 53.987 54.000 0.187 0.000 0.889 209 D CB 0.495 41.393 40.800 0.163 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.725 122.340 120.500 0.192 0.000 2.119 210 R HA -0.146 4.194 4.340 -0.000 0.000 0.246 210 R C -0.845 175.554 176.300 0.166 0.000 1.146 210 R CA 1.450 57.648 56.100 0.164 0.000 0.962 210 R CB -0.761 29.612 30.300 0.121 0.000 0.863 210 R HN 0.423 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.281 177.578 177.300 -0.004 0.000 1.153 211 P CA 1.182 64.332 63.100 0.082 0.000 0.777 211 P CB 0.082 31.826 31.700 0.072 0.000 0.794 212 F N -1.168 118.841 119.950 0.098 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.199 177.107 175.800 0.180 0.000 1.097 212 F CA -0.334 57.747 58.000 0.135 0.000 1.330 212 F CB 0.060 39.136 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.577 123.236 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.297 174.108 176.300 0.174 0.000 1.064 213 R CA -1.490 54.722 56.100 0.186 0.000 1.000 213 R CB -0.067 30.320 30.300 0.146 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 nan 4.420 nan 0.000 0.276 214 P C -0.218 177.142 177.300 0.101 0.000 1.261 214 P CA -0.253 62.951 63.100 0.174 0.000 0.800 214 P CB 0.948 32.720 31.700 0.121 0.000 1.066 215 A N 0.623 123.504 122.820 0.102 0.000 1.929 215 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 215 A C 1.203 178.816 177.584 0.049 0.000 1.176 215 A CA 1.699 53.777 52.037 0.068 0.000 0.628 215 A CB -0.926 18.112 19.000 0.064 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.534 121.314 122.820 0.046 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.264 177.316 177.584 -0.005 0.000 1.124 216 A CA -0.225 51.825 52.037 0.022 0.000 0.766 216 A CB 0.811 19.826 19.000 0.025 0.000 1.328 216 A HN 0.913 nan 8.150 nan 0.000 0.424 217 V N 2.098 122.000 119.914 -0.019 0.000 2.434 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 217 V C -0.519 175.540 176.094 -0.059 0.000 1.005 217 V CA 0.331 62.606 62.300 -0.041 0.000 1.089 217 V CB 0.161 31.969 31.823 -0.025 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.061 124.794 119.800 -0.111 0.000 2.303 218 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 218 Q C -0.167 175.784 176.000 -0.081 0.000 0.941 218 Q CA -0.098 55.629 55.803 -0.127 0.000 0.931 218 Q CB 1.623 30.192 28.738 -0.283 0.000 1.215 218 Q HN 0.773 nan 8.270 nan 0.000 0.437 219 S N 3.730 119.406 115.700 -0.041 0.000 2.411 219 S HA 0.370 4.840 4.470 -0.000 0.000 0.304 219 S C 0.181 174.796 174.600 0.024 0.000 1.098 219 S CA -0.489 57.731 58.200 0.034 0.000 1.068 219 S CB 0.047 63.188 63.200 -0.098 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.867 125.152 121.223 0.103 0.000 2.265 220 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 220 L C -0.260 176.681 176.870 0.119 0.000 1.033 220 L CA -0.871 54.039 54.840 0.117 0.000 0.814 220 L CB 1.090 43.238 42.059 0.148 0.000 1.203 220 L HN 0.297 nan 8.230 nan 0.000 0.423 221 V N 2.659 122.556 119.914 -0.029 0.000 2.614 221 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 221 V C 0.831 176.635 176.094 -0.484 0.000 1.049 221 V CA -0.167 61.985 62.300 -0.246 0.000 1.038 221 V CB 0.988 32.690 31.823 -0.202 0.000 0.980 221 V HN 0.900 nan 8.190 nan 0.000 0.481 222 G N 2.342 110.394 108.800 -1.247 0.000 3.108 222 G HA2 0.635 4.595 3.960 -0.000 0.000 0.268 222 G HA3 0.635 4.595 3.960 -0.000 0.000 0.268 222 G C -1.352 172.862 174.900 -1.143 0.000 1.361 222 G CA -0.433 43.583 45.100 -1.806 0.000 1.047 222 G HN 0.766 nan 8.290 nan 0.000 0.540 223 H N -0.872 117.729 119.070 -0.781 0.000 3.038 223 H HA 0.363 4.919 4.556 -0.000 0.000 0.362 223 H C -1.447 173.818 175.328 -0.104 0.000 1.167 223 H CA -0.582 55.285 56.048 -0.303 0.000 1.197 223 H CB 1.873 31.542 29.762 -0.155 0.000 1.840 223 H HN 0.235 nan 8.280 nan 0.000 0.540 224 F N 2.492 122.172 119.950 -0.449 0.000 2.421 224 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 224 F C 1.093 176.693 175.800 -0.334 0.000 1.115 224 F CA -0.325 57.521 58.000 -0.257 0.000 1.160 224 F CB 0.799 39.704 39.000 -0.159 0.000 1.123 224 F HN 0.522 nan 8.300 nan 0.000 0.508 225 A N 2.956 125.831 122.820 0.091 0.000 2.566 225 A HA 0.385 4.705 4.320 -0.000 0.000 0.245 225 A C 1.377 179.031 177.584 0.117 0.000 1.056 225 A CA 0.611 52.731 52.037 0.139 0.000 0.757 225 A CB -0.796 18.289 19.000 0.141 0.000 0.979 225 A HN 1.585 nan 8.150 nan 0.000 0.508 226 G N 2.222 111.109 108.800 0.145 0.000 2.162 226 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 226 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 226 G C 0.347 175.309 174.900 0.102 0.000 0.976 226 G CA 0.818 45.986 45.100 0.113 0.000 0.655 226 G HN 0.971 nan 8.290 nan 0.000 0.533 227 R N -0.621 119.946 120.500 0.113 0.000 2.939 227 R HA 0.556 4.896 4.340 -0.000 0.000 0.254 227 R C -0.025 176.387 176.300 0.188 0.000 1.123 227 R CA -0.231 55.921 56.100 0.087 0.000 1.020 227 R CB 0.663 30.978 30.300 0.024 0.000 1.206 227 R HN 0.165 nan 8.270 nan 0.000 0.491 228 D N -1.266 119.231 120.400 0.162 0.000 2.424 228 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 228 D C -0.195 176.230 176.300 0.208 0.000 1.150 228 D CA -0.227 53.903 54.000 0.216 0.000 0.831 228 D CB 0.323 41.197 40.800 0.125 0.000 0.981 228 D HN 0.448 nan 8.370 nan 0.000 0.500 229 T N -1.602 113.059 114.554 0.179 0.000 2.867 229 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 229 T C 0.240 175.157 174.700 0.362 0.000 1.000 229 T CA -0.671 61.560 62.100 0.218 0.000 1.042 229 T CB 1.906 70.844 68.868 0.117 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.548 117.468 115.700 0.366 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.880 173.884 174.600 0.274 0.000 1.137 230 S CA -1.044 57.298 58.200 0.238 0.000 0.900 230 S CB 1.302 64.572 63.200 0.117 0.000 1.176 230 S HN 1.143 nan 8.310 nan 0.000 0.520 231 F N -1.807 118.008 119.950 -0.224 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.010 174.595 175.800 -0.324 0.000 1.141 231 F CA -0.931 56.866 58.000 -0.339 0.000 0.941 231 F CB 1.396 40.028 39.000 -0.613 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.501 120.359 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 232 H C -1.946 173.325 175.328 -0.095 0.000 1.122 232 H CA -0.915 54.960 56.048 -0.289 0.000 1.217 232 H CB 2.098 31.738 29.762 -0.204 0.000 1.776 232 H HN 1.065 nan 8.280 nan 0.000 0.533 233 I N 0.437 121.024 120.570 0.028 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.185 175.027 176.117 0.158 0.000 1.003 233 I CA -0.840 60.524 61.300 0.106 0.000 1.127 233 I CB 2.086 40.264 38.000 0.297 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.182 126.684 120.400 0.170 0.000 2.427 234 D HA 0.460 5.099 4.640 -0.000 0.000 0.226 234 D C -0.438 175.885 176.300 0.038 0.000 1.076 234 D CA 0.008 54.088 54.000 0.134 0.000 0.849 234 D CB 1.414 42.347 40.800 0.221 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.261 123.803 120.570 -0.046 0.000 2.269 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.293 235 I C 0.401 176.447 176.117 -0.118 0.000 1.106 235 I CA -0.593 60.637 61.300 -0.116 0.000 1.248 235 I CB -0.045 37.842 38.000 -0.189 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.807 126.446 118.700 -0.102 0.000 2.415 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.248 236 N C -1.648 173.828 175.510 -0.057 0.000 1.271 236 N CA -1.071 51.935 53.050 -0.073 0.000 0.913 236 N CB 0.514 38.953 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.779 178.110 177.300 0.053 0.000 1.147 237 P CA 1.024 64.138 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.966 117.765 118.700 0.052 0.000 2.461 238 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 238 N C 1.339 176.969 175.510 0.200 0.000 1.134 238 N CA 1.108 54.243 53.050 0.143 0.000 0.878 238 N CB -0.697 37.907 38.487 0.195 0.000 0.972 238 N HN 0.213 nan 8.380 nan 0.000 0.456 239 G N 0.016 108.835 108.800 0.032 0.000 2.232 239 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.226 239 G C 0.037 174.687 174.900 -0.416 0.000 0.996 239 G CA 0.241 45.352 45.100 0.019 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.353 115.479 115.700 -0.957 0.000 2.562 240 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.189 57.182 58.200 -1.381 0.000 1.052 240 S CB 1.398 63.852 63.200 -1.242 0.000 0.884 240 S HN 0.657 nan 8.310 nan 0.000 0.506 241 I N 2.586 122.880 120.570 -0.459 0.000 2.362 241 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 241 I C -0.170 175.911 176.117 -0.060 0.000 0.994 241 I CA -0.393 60.812 61.300 -0.158 0.000 1.158 241 I CB 1.793 39.756 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.078 119.649 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.555 174.196 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.056 0.000 0.957 242 T CB 0.949 69.884 68.868 0.113 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.955 121.300 -0.160 0.000 2.216 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 243 W C -1.318 174.967 176.519 -0.389 0.000 1.319 243 W CA -0.760 56.494 57.345 -0.151 0.000 1.213 243 W CB 0.481 29.874 29.460 -0.111 0.000 1.171 243 W HN 0.869 nan 8.180 nan 0.000 0.557 244 W N 4.795 125.604 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.694 176.773 176.519 -0.733 0.000 0.891 244 W CA -0.344 56.587 57.345 -0.690 0.000 2.000 244 W CB 0.331 29.325 29.460 -0.777 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.501 108.678 108.800 -1.039 0.000 2.736 245 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 245 G C -0.261 174.749 174.900 0.184 0.000 1.380 245 G CA -0.392 44.470 45.100 -0.398 0.000 1.040 245 G HN 0.073 nan 8.290 nan 0.000 0.568 246 A N -0.497 122.556 122.820 0.389 0.000 2.351 246 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 246 A C 0.152 177.961 177.584 0.375 0.000 1.087 246 A CA -0.508 51.714 52.037 0.309 0.000 0.798 246 A CB 0.058 19.163 19.000 0.174 0.000 1.033 246 A HN 0.501 nan 8.150 nan 0.000 0.488 247 N N 0.982 119.780 118.700 0.163 0.000 2.468 247 N HA 0.241 4.981 4.740 -0.000 0.000 0.265 247 N C -0.489 174.972 175.510 -0.081 0.000 1.199 247 N CA 0.141 53.202 53.050 0.017 0.000 0.928 247 N CB 0.450 38.908 38.487 -0.049 0.000 1.059 247 N HN 0.396 nan 8.380 nan 0.000 0.467 248 I N 1.743 122.188 120.570 -0.209 0.000 2.359 248 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 248 I C 0.598 176.574 176.117 -0.235 0.000 0.987 248 I CA -0.894 60.258 61.300 -0.248 0.000 1.225 248 I CB 0.970 38.759 38.000 -0.352 0.000 1.366 248 I HN 0.526 nan 8.210 nan 0.000 0.466 249 D N 5.288 125.576 120.400 -0.187 0.000 2.466 249 D HA 0.219 4.859 4.640 -0.000 0.000 0.262 249 D C 1.146 177.354 176.300 -0.152 0.000 1.177 249 D CA -0.682 53.222 54.000 -0.160 0.000 1.035 249 D CB 0.766 41.491 40.800 -0.126 0.000 1.105 249 D HN 0.560 nan 8.370 nan 0.000 0.551 250 K N -1.040 119.284 120.400 -0.126 0.000 2.189 250 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 250 K C 0.127 176.668 176.600 -0.100 0.000 1.046 250 K CA 1.131 57.353 56.287 -0.109 0.000 0.928 250 K CB -1.199 31.249 32.500 -0.087 0.000 0.720 250 K HN 0.403 nan 8.250 nan 0.000 0.458 251 T N 4.341 118.837 114.554 -0.098 0.000 2.817 251 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 251 T C -2.457 172.184 174.700 -0.097 0.000 0.958 251 T CA -1.269 60.779 62.100 -0.086 0.000 1.157 251 T CB 1.068 69.887 68.868 -0.081 0.000 0.898 251 T HN 0.196 nan 8.240 nan 0.000 0.536 252 P HA 0.485 nan 4.420 nan 0.000 0.292 252 P C -0.758 176.516 177.300 -0.043 0.000 1.287 252 P CA -0.587 62.472 63.100 -0.068 0.000 0.800 252 P CB 0.473 32.145 31.700 -0.047 0.000 0.945 253 I N 1.872 122.424 120.570 -0.030 0.000 2.378 253 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 253 I C 0.559 176.751 176.117 0.125 0.000 0.992 253 I CA -1.071 60.245 61.300 0.027 0.000 1.154 253 I CB 1.657 39.625 38.000 -0.053 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.448 254 A N 4.201 127.095 122.820 0.123 0.000 2.546 254 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 254 A C 0.421 178.104 177.584 0.164 0.000 1.063 254 A CA 0.076 52.194 52.037 0.134 0.000 0.757 254 A CB -0.338 18.735 19.000 0.122 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.916 116.544 114.554 0.123 0.000 2.786 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.292 174.505 174.700 0.163 0.000 0.992 255 T CA -0.948 61.200 62.100 0.080 0.000 0.954 255 T CB 1.097 69.911 68.868 -0.090 0.000 0.934 255 T HN 0.674 nan 8.240 nan 0.000 0.440 256 R N 1.555 122.137 120.500 0.136 0.000 2.867 256 R HA 0.925 5.265 4.340 -0.000 0.000 0.268 256 R C -0.055 176.296 176.300 0.084 0.000 1.014 256 R CA -0.770 55.390 56.100 0.101 0.000 0.946 256 R CB 2.102 32.465 30.300 0.104 0.000 1.208 256 R HN 1.206 nan 8.270 nan 0.000 0.477 257 G N 0.936 109.800 108.800 0.106 0.000 2.347 257 G HA2 0.017 3.977 3.960 -0.000 0.000 0.321 257 G HA3 0.017 3.977 3.960 -0.000 0.000 0.321 257 G C -1.890 173.131 174.900 0.202 0.000 1.412 257 G CA -0.993 44.191 45.100 0.140 0.000 0.990 257 G HN 0.384 nan 8.290 nan 0.000 0.637 258 N N -0.572 118.188 118.700 0.101 0.000 2.346 258 N HA 0.738 5.478 4.740 -0.000 0.000 0.289 258 N C -0.022 175.512 175.510 0.041 0.000 1.027 258 N CA 0.311 53.375 53.050 0.023 0.000 0.864 258 N CB 2.174 40.652 38.487 -0.015 0.000 1.370 258 N HN 1.093 nan 8.380 nan 0.000 0.481 259 G N -0.096 108.711 108.800 0.011 0.000 2.683 259 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 259 G C -0.835 174.080 174.900 0.025 0.000 1.432 259 G CA -0.571 44.549 45.100 0.034 0.000 0.978 259 G HN 0.442 nan 8.290 nan 0.000 0.513 260 S N 0.899 116.595 115.700 -0.007 0.000 2.509 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 260 S C -0.649 173.933 174.600 -0.031 0.000 1.118 260 S CA -0.799 57.364 58.200 -0.061 0.000 1.074 260 S CB 1.349 64.460 63.200 -0.149 0.000 1.038 260 S HN 1.313 nan 8.310 nan 0.000 0.498 261 Y N -0.923 119.252 120.300 -0.208 0.000 2.609 261 Y HA 0.815 5.365 4.550 -0.000 0.000 0.336 261 Y C -2.058 173.727 175.900 -0.191 0.000 1.129 261 Y CA -1.978 55.990 58.100 -0.220 0.000 1.040 261 Y CB 0.639 39.050 38.460 -0.080 0.000 1.310 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.384 122.383 119.950 0.081 0.000 2.422 262 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 262 F C 0.911 176.776 175.800 0.107 0.000 1.095 262 F CA -1.109 56.886 58.000 -0.007 0.000 1.038 262 F CB 1.433 40.438 39.000 0.009 0.000 1.156 262 F HN 0.590 nan 8.300 nan 0.000 0.483 263 I N 0.776 121.477 120.570 0.218 0.000 2.296 263 I HA -0.074 4.096 4.170 -0.000 0.000 0.242 263 I C 1.106 177.300 176.117 0.128 0.000 1.087 263 I CA 0.647 62.058 61.300 0.185 0.000 1.393 263 I CB -0.102 37.948 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.010 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543