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_N 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 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.628 123.191 120.570 -0.012 0.000 2.339 3 I HA 0.429 4.599 4.170 0.000 0.000 0.290 3 I C 0.146 176.231 176.117 -0.053 0.000 0.994 3 I CA -0.789 60.495 61.300 -0.026 0.000 1.191 3 I CB 1.241 39.213 38.000 -0.047 0.000 1.343 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 K N 5.984 126.345 120.400 -0.065 0.000 2.299 4 K HA 0.373 4.694 4.320 0.000 0.000 0.268 4 K C -0.835 175.486 176.600 -0.465 0.000 1.075 4 K CA -0.386 55.770 56.287 -0.217 0.000 0.936 4 K CB 0.935 33.390 32.500 -0.075 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.895 120.293 118.700 -0.504 0.000 2.518 5 N HA 0.295 5.035 4.740 0.000 0.000 0.283 5 N C 0.178 175.286 175.510 -0.670 0.000 1.119 5 N CA -0.221 52.520 53.050 -0.514 0.000 0.983 5 N CB 0.698 38.642 38.487 -0.906 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.833 119.202 119.950 0.142 0.000 2.463 6 F HA 0.153 4.680 4.527 -0.000 0.000 0.271 6 F C 1.251 177.055 175.800 0.006 0.000 0.888 6 F CA -0.205 57.849 58.000 0.091 0.000 1.149 6 F CB 0.207 39.229 39.000 0.036 0.000 1.071 6 F HN 0.256 nan 8.300 nan 0.000 0.802 7 T N 2.960 117.490 114.554 -0.041 0.000 4.309 7 T HA 0.304 4.654 4.350 0.000 0.000 0.242 7 T C -1.005 173.255 174.700 -0.734 0.000 1.142 7 T CA 0.528 62.443 62.100 -0.308 0.000 1.042 7 T CB -1.466 67.217 68.868 -0.308 0.000 1.366 7 T HN -0.095 nan 8.240 nan 0.000 0.942 8 F N 0.167 120.094 119.950 -0.038 0.000 2.631 8 F HA 0.468 4.995 4.527 0.000 0.000 0.308 8 F C -0.237 175.668 175.800 0.176 0.000 1.097 8 F CA -2.107 55.865 58.000 -0.045 0.000 0.952 8 F CB 1.199 39.965 39.000 -0.391 0.000 1.307 8 F HN 0.185 nan 8.300 nan 0.000 0.450 9 F N 1.731 121.857 119.950 0.292 0.000 2.529 9 F HA 0.392 4.919 4.527 0.000 0.000 0.365 9 F C 0.081 176.095 175.800 0.358 0.000 1.102 9 F CA -0.048 58.104 58.000 0.253 0.000 1.271 9 F CB 0.552 39.654 39.000 0.169 0.000 1.120 9 F HN 0.270 nan 8.300 nan 0.000 0.579 10 S N 8.782 124.319 115.700 -0.271 0.000 2.423 10 S HA 0.252 4.722 4.470 0.000 0.000 0.317 10 S C -1.770 172.284 174.600 -0.910 0.000 1.065 10 S CA -0.891 57.044 58.200 -0.442 0.000 1.111 10 S CB 1.238 64.334 63.200 -0.174 0.000 0.968 10 S HN 0.539 nan 8.310 nan 0.000 0.474 11 P HA -0.070 nan 4.420 nan 0.000 0.215 11 P C 0.688 177.827 177.300 -0.270 0.000 1.157 11 P CA 1.108 63.783 63.100 -0.707 0.000 0.868 11 P CB 0.144 31.636 31.700 -0.346 0.000 0.788 12 N N -1.417 117.145 118.700 -0.229 0.000 2.268 12 N HA 0.062 4.802 4.740 0.000 0.000 0.204 12 N C -0.195 175.247 175.510 -0.113 0.000 1.124 12 N CA 0.269 53.242 53.050 -0.129 0.000 0.838 12 N CB -0.108 38.309 38.487 -0.118 0.000 0.994 12 N HN -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.685 114.933 115.700 -0.136 0.000 3.587 13 S HA -0.149 4.321 4.470 0.000 0.000 0.337 13 S C 1.165 175.717 174.600 -0.081 0.000 1.119 13 S CA 1.390 59.542 58.200 -0.080 0.000 0.976 13 S CB -1.837 61.351 63.200 -0.020 0.000 0.922 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 T N -4.177 110.294 114.554 -0.137 0.000 3.074 14 T HA 0.274 4.624 4.350 0.000 0.000 0.258 14 T C 1.053 175.623 174.700 -0.218 0.000 0.891 14 T CA 0.309 62.330 62.100 -0.132 0.000 0.867 14 T CB 0.110 68.909 68.868 -0.115 0.000 1.261 14 T HN 0.136 nan 8.240 nan 0.000 0.537 15 E N 1.742 121.722 120.200 -0.368 0.000 2.023 15 E HA 0.061 4.411 4.350 0.000 0.000 0.196 15 E C -0.380 175.690 176.600 -0.883 0.000 1.003 15 E CA 1.444 57.403 56.400 -0.734 0.000 0.809 15 E CB -0.223 28.876 29.700 -1.002 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.449 16 F N 0.593 120.505 119.950 -0.063 0.000 2.449 16 F HA 0.338 4.865 4.527 0.000 0.000 0.344 16 F C -2.243 173.591 175.800 0.057 0.000 1.180 16 F CA -2.724 55.257 58.000 -0.032 0.000 1.209 16 F CB 0.770 39.764 39.000 -0.010 0.000 1.440 16 F HN -0.173 nan 8.300 nan 0.000 0.526 17 P HA 0.195 nan 4.420 nan 0.000 0.287 17 P C -0.552 176.942 177.300 0.323 0.000 1.281 17 P CA -0.334 62.881 63.100 0.191 0.000 0.781 17 P CB 2.085 33.851 31.700 0.110 0.000 0.903 18 V N 4.077 124.154 119.914 0.273 0.000 2.350 18 V HA 0.641 4.761 4.120 0.000 0.000 0.276 18 V C 0.478 176.607 176.094 0.057 0.000 1.028 18 V CA -0.123 62.309 62.300 0.221 0.000 0.860 18 V CB 0.577 32.505 31.823 0.174 0.000 0.990 18 V HN 0.726 nan 8.190 nan 0.000 0.453 19 G N 4.089 112.878 108.800 -0.019 0.000 2.547 19 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 19 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 19 G C 1.051 175.909 174.900 -0.071 0.000 1.211 19 G CA 0.176 45.259 45.100 -0.028 0.000 0.950 19 G HN 1.166 nan 8.290 nan 0.000 0.504 20 S N 0.106 115.792 115.700 -0.022 0.000 2.402 20 S HA -0.182 4.288 4.470 0.000 0.000 0.229 20 S C 1.954 176.540 174.600 -0.023 0.000 1.021 20 S CA 1.535 59.735 58.200 0.000 0.000 0.974 20 S CB -0.375 62.848 63.200 0.039 0.000 0.800 20 S HN 0.729 nan 8.310 nan 0.000 0.484 21 N N 2.820 121.495 118.700 -0.042 0.000 2.216 21 N HA -0.092 4.648 4.740 0.000 0.000 0.183 21 N C 1.156 176.588 175.510 -0.131 0.000 1.017 21 N CA 1.538 54.563 53.050 -0.041 0.000 0.861 21 N CB -1.234 37.244 38.487 -0.015 0.000 0.986 21 N HN 0.633 nan 8.380 nan 0.000 0.428 22 N N 0.635 119.179 118.700 -0.260 0.000 2.142 22 N HA -0.108 4.632 4.740 0.000 0.000 0.186 22 N C 0.895 176.144 175.510 -0.436 0.000 1.023 22 N CA 1.364 54.114 53.050 -0.499 0.000 0.852 22 N CB -0.107 37.786 38.487 -0.990 0.000 0.998 22 N HN 0.169 nan 8.380 nan 0.000 0.424 23 D N -0.205 119.968 120.400 -0.378 0.000 2.149 23 D HA -0.001 4.639 4.640 0.000 0.000 0.201 23 D C 2.086 178.056 176.300 -0.549 0.000 0.972 23 D CA 0.695 54.375 54.000 -0.534 0.000 0.835 23 D CB -0.531 40.020 40.800 -0.415 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.680 109.362 108.800 -0.196 0.000 2.446 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 24 G C 1.640 176.512 174.900 -0.047 0.000 1.168 24 G CA 0.735 45.827 45.100 -0.013 0.000 0.771 24 G HN 0.255 nan 8.290 nan 0.000 0.551 25 K N -0.407 119.936 120.400 -0.094 0.000 2.057 25 K HA 0.011 4.331 4.320 0.000 0.000 0.206 25 K C 2.415 178.953 176.600 -0.103 0.000 1.050 25 K CA 1.025 57.267 56.287 -0.075 0.000 0.935 25 K CB -0.287 32.178 32.500 -0.058 0.000 0.715 25 K HN 0.299 nan 8.250 nan 0.000 0.439 26 L N 0.329 121.434 121.223 -0.197 0.000 1.989 26 L HA -0.217 4.123 4.340 0.000 0.000 0.211 26 L C 1.988 178.791 176.870 -0.111 0.000 1.071 26 L CA 1.793 56.510 54.840 -0.206 0.000 0.749 26 L CB -0.616 41.232 42.059 -0.351 0.000 0.890 26 L HN 0.106 nan 8.230 nan 0.000 0.431 27 Y N -0.542 119.729 120.300 -0.049 0.000 2.224 27 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 27 Y C 2.551 178.419 175.900 -0.053 0.000 1.146 27 Y CA 1.515 59.588 58.100 -0.045 0.000 1.182 27 Y CB -0.908 37.532 38.460 -0.033 0.000 0.983 27 Y HN 0.229 nan 8.280 nan 0.000 0.524 28 M N -1.127 118.514 119.600 0.068 0.000 2.086 28 M HA -0.263 4.217 4.480 0.000 0.000 0.261 28 M C 2.130 178.419 176.300 -0.019 0.000 1.067 28 M CA 1.835 57.123 55.300 -0.020 0.000 1.116 28 M CB -0.410 32.121 32.600 -0.115 0.000 1.348 28 M HN 0.245 nan 8.290 nan 0.000 0.407 29 M N -0.253 119.338 119.600 -0.014 0.000 2.229 29 M HA -0.169 4.311 4.480 0.000 0.000 0.264 29 M C 1.967 178.270 176.300 0.004 0.000 1.063 29 M CA 1.362 56.657 55.300 -0.009 0.000 1.114 29 M CB -0.360 32.234 32.600 -0.011 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.176 120.061 121.223 0.022 0.000 2.027 30 L HA -0.167 4.173 4.340 0.000 0.000 0.206 30 L C 2.634 179.513 176.870 0.015 0.000 1.074 30 L CA 1.439 56.296 54.840 0.028 0.000 0.745 30 L CB -0.796 41.301 42.059 0.063 0.000 0.898 30 L HN 0.265 nan 8.230 nan 0.000 0.433 31 T N -1.084 113.479 114.554 0.014 0.000 3.043 31 T HA 0.114 4.464 4.350 0.000 0.000 0.263 31 T C 1.026 175.720 174.700 -0.009 0.000 1.094 31 T CA 0.748 62.847 62.100 -0.002 0.000 1.127 31 T CB -0.210 68.653 68.868 -0.009 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.552 111.346 108.800 -0.011 0.000 2.470 32 G HA2 -0.181 3.779 3.960 0.000 0.000 0.286 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.286 32 G C -0.199 174.687 174.900 -0.023 0.000 1.115 32 G CA 0.373 45.464 45.100 -0.015 0.000 1.122 32 G HN 0.804 nan 8.290 nan 0.000 0.522 33 M N -0.901 118.674 119.600 -0.041 0.000 2.644 33 M HA 0.870 5.350 4.480 0.000 0.000 0.304 33 M C -0.344 175.896 176.300 -0.099 0.000 1.215 33 M CA -1.035 54.232 55.300 -0.056 0.000 0.871 33 M CB 2.029 34.594 32.600 -0.057 0.000 1.740 33 M HN 0.142 nan 8.290 nan 0.000 0.464 34 D N 0.410 120.760 120.400 -0.084 0.000 2.588 34 D HA 0.259 4.899 4.640 0.000 0.000 0.268 34 D C -0.120 176.092 176.300 -0.147 0.000 1.176 34 D CA -0.419 53.520 54.000 -0.102 0.000 1.080 34 D CB 0.185 40.998 40.800 0.023 0.000 1.186 34 D HN 0.721 nan 8.370 nan 0.000 0.619 35 Y N -1.046 119.280 120.300 0.043 0.000 2.529 35 Y HA 0.202 4.752 4.550 0.000 0.000 0.290 35 Y C 1.956 177.891 175.900 0.059 0.000 1.177 35 Y CA 0.136 58.267 58.100 0.051 0.000 1.305 35 Y CB 0.082 38.569 38.460 0.045 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.358 119.234 120.500 0.154 0.000 2.308 36 R HA 0.123 4.463 4.340 0.000 0.000 0.202 36 R C 0.637 176.992 176.300 0.092 0.000 0.898 36 R CA 0.346 56.518 56.100 0.120 0.000 1.046 36 R CB 0.530 30.890 30.300 0.099 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.557 115.150 114.554 0.065 0.000 2.930 37 T HA 0.532 4.882 4.350 0.000 0.000 0.290 37 T C -0.785 173.936 174.700 0.036 0.000 1.052 37 T CA -0.808 61.319 62.100 0.046 0.000 1.017 37 T CB 1.191 70.074 68.868 0.025 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.101 120.687 120.570 0.027 0.000 3.206 38 I HA 0.746 4.916 4.170 0.000 0.000 0.313 38 I C -1.216 174.876 176.117 -0.041 0.000 1.103 38 I CA -1.383 59.914 61.300 -0.005 0.000 0.985 38 I CB 1.873 39.876 38.000 0.005 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.768 123.216 120.500 -0.087 0.000 2.422 39 R HA 0.462 4.802 4.340 0.000 0.000 0.307 39 R C -0.808 175.393 176.300 -0.165 0.000 1.004 39 R CA -0.522 55.518 56.100 -0.099 0.000 0.882 39 R CB 1.445 31.699 30.300 -0.076 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.417 122.817 120.500 -0.166 0.000 2.621 40 R HA 0.466 4.806 4.340 0.000 0.000 0.292 40 R C -1.240 174.910 176.300 -0.251 0.000 0.969 40 R CA -0.705 55.257 56.100 -0.230 0.000 0.887 40 R CB 1.751 31.941 30.300 -0.183 0.000 1.180 40 R HN 0.341 nan 8.270 nan 0.000 0.450 41 K N 2.477 122.659 120.400 -0.363 0.000 2.565 41 K HA 0.274 4.594 4.320 0.000 0.000 0.249 41 K C -1.624 174.563 176.600 -0.687 0.000 0.958 41 K CA -0.443 55.494 56.287 -0.583 0.000 0.806 41 K CB 1.414 33.378 32.500 -0.893 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.977 125.097 120.400 -0.466 0.000 2.441 42 D HA 0.068 4.708 4.640 0.000 0.000 0.221 42 D C 0.251 176.379 176.300 -0.287 0.000 1.156 42 D CA -0.064 53.778 54.000 -0.263 0.000 0.896 42 D CB 0.355 41.109 40.800 -0.076 0.000 1.028 42 D HN 0.615 nan 8.370 nan 0.000 0.509 43 W N 1.845 123.152 121.300 0.012 0.000 2.388 43 W HA -0.125 4.535 4.660 0.000 0.000 0.294 43 W C 1.226 177.753 176.519 0.014 0.000 1.212 43 W CA 0.128 57.479 57.345 0.009 0.000 1.271 43 W CB 0.043 29.507 29.460 0.008 0.000 1.126 43 W HN 0.207 nan 8.180 nan 0.000 0.535 44 S N -0.937 114.888 115.700 0.208 0.000 2.594 44 S HA 0.461 4.931 4.470 0.000 0.000 0.296 44 S C -0.461 174.189 174.600 0.083 0.000 1.124 44 S CA -0.961 57.315 58.200 0.126 0.000 1.011 44 S CB 1.716 64.990 63.200 0.124 0.000 1.016 44 S HN -0.033 nan 8.310 nan 0.000 0.485 45 S N 3.619 119.348 115.700 0.047 0.000 2.575 45 S HA 0.228 4.698 4.470 0.000 0.000 0.295 45 S C -2.279 172.330 174.600 0.016 0.000 1.267 45 S CA -0.547 57.667 58.200 0.024 0.000 1.074 45 S CB -0.505 62.700 63.200 0.008 0.000 0.829 45 S HN 0.613 nan 8.310 nan 0.000 0.497 46 P HA 0.213 nan 4.420 nan 0.000 0.271 46 P C -0.863 176.379 177.300 -0.097 0.000 1.216 46 P CA -0.195 62.861 63.100 -0.073 0.000 0.776 46 P CB 0.363 31.938 31.700 -0.209 0.000 0.881 47 L N 3.602 124.768 121.223 -0.094 0.000 2.312 47 L HA 0.329 4.669 4.340 0.000 0.000 0.281 47 L C 0.640 177.449 176.870 -0.101 0.000 1.070 47 L CA -0.290 54.506 54.840 -0.074 0.000 0.805 47 L CB 0.568 42.603 42.059 -0.040 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.063 120.715 118.700 -0.081 0.000 2.469 48 N HA 0.308 5.048 4.740 0.000 0.000 0.253 48 N C -1.043 174.436 175.510 -0.051 0.000 0.970 48 N CA -0.322 52.681 53.050 -0.078 0.000 0.940 48 N CB 1.878 40.319 38.487 -0.077 0.000 1.128 48 N HN 0.507 nan 8.380 nan 0.000 0.503 49 T N 0.991 115.518 114.554 -0.044 0.000 2.791 49 T HA 0.597 4.947 4.350 0.000 0.000 0.288 49 T C 0.716 175.401 174.700 -0.025 0.000 0.999 49 T CA -0.314 61.768 62.100 -0.029 0.000 0.952 49 T CB 1.586 70.441 68.868 -0.022 0.000 0.938 49 T HN 0.710 nan 8.240 nan 0.000 0.444 50 A N 3.312 126.120 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 0.000 0.000 0.303 50 A C 0.556 178.127 177.584 -0.021 0.000 1.923 50 A CA 0.646 52.673 52.037 -0.017 0.000 0.717 50 A CB -1.461 17.532 19.000 -0.011 0.000 1.281 50 A HN 0.798 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 0.046 176.908 176.870 -0.014 0.000 1.358 51 L CA -0.026 54.805 54.840 -0.015 0.000 1.233 51 L CB -0.943 41.111 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.041 118.646 118.700 -0.023 0.000 2.308 52 N HA 0.341 5.081 4.740 0.000 0.000 0.283 52 N C -1.547 173.931 175.510 -0.054 0.000 1.105 52 N CA -0.364 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.011 0.000 1.633 52 N HN -0.171 nan 8.380 nan 0.000 0.476 53 V N 1.658 121.527 119.914 -0.074 0.000 2.407 53 V HA 0.282 4.402 4.120 0.000 0.000 0.291 53 V C -0.651 175.315 176.094 -0.214 0.000 1.018 53 V CA -0.428 61.764 62.300 -0.179 0.000 0.842 53 V CB 1.501 33.170 31.823 -0.256 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.545 125.225 119.800 -0.199 0.000 2.314 54 Q HA 0.373 4.713 4.340 0.000 0.000 0.259 54 Q C -1.674 174.225 176.000 -0.169 0.000 0.951 54 Q CA -0.647 55.093 55.803 -0.106 0.000 0.909 54 Q CB 1.129 29.848 28.738 -0.031 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.416 123.757 120.300 0.067 0.000 2.627 55 Y HA 0.025 4.575 4.550 0.000 0.000 0.347 55 Y C 1.771 177.709 175.900 0.062 0.000 1.099 55 Y CA 0.002 58.145 58.100 0.072 0.000 1.408 55 Y CB 0.607 39.125 38.460 0.096 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.152 113.487 114.554 0.142 0.000 2.607 56 T HA -0.248 4.102 4.350 0.000 0.000 0.267 56 T C 0.654 175.436 174.700 0.138 0.000 1.049 56 T CA 1.722 63.889 62.100 0.111 0.000 1.162 56 T CB -0.147 68.767 68.868 0.076 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.818 119.624 118.700 0.177 0.000 2.699 57 N HA 0.290 5.030 4.740 0.000 0.000 0.271 57 N C -2.133 173.549 175.510 0.286 0.000 1.216 57 N CA -0.330 52.852 53.050 0.220 0.000 0.844 57 N CB 1.542 40.158 38.487 0.216 0.000 1.462 57 N HN 0.278 nan 8.380 nan 0.000 0.555 58 T N 1.273 115.949 114.554 0.203 0.000 2.937 58 T HA 0.438 4.788 4.350 0.000 0.000 0.297 58 T C -0.699 173.978 174.700 -0.039 0.000 0.991 58 T CA -0.437 61.700 62.100 0.062 0.000 0.990 58 T CB 1.011 69.884 68.868 0.008 0.000 0.991 58 T HN 0.246 nan 8.240 nan 0.000 0.440 59 S N 3.126 118.826 115.700 0.001 0.000 2.508 59 S HA 0.677 5.147 4.470 0.000 0.000 0.284 59 S C -0.212 174.120 174.600 -0.447 0.000 1.192 59 S CA -0.684 57.413 58.200 -0.173 0.000 1.070 59 S CB 0.422 63.797 63.200 0.292 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.974 123.013 120.570 -0.884 0.000 2.533 60 I HA 0.433 4.603 4.170 0.000 0.000 0.290 60 I C -1.011 174.508 176.117 -0.996 0.000 1.056 60 I CA -0.571 60.145 61.300 -0.972 0.000 1.057 60 I CB 1.824 39.132 38.000 -1.153 0.000 1.240 60 I HN 0.489 nan 8.210 nan 0.000 0.423 61 I N 5.752 126.052 120.570 -0.450 0.000 2.412 61 I HA 0.508 4.678 4.170 0.000 0.000 0.279 61 I C 0.113 176.173 176.117 -0.096 0.000 1.063 61 I CA -0.263 60.919 61.300 -0.196 0.000 1.193 61 I CB 1.120 39.092 38.000 -0.047 0.000 1.370 61 I HN 0.569 nan 8.210 nan 0.000 0.479 62 A N 4.245 127.078 122.820 0.022 0.000 2.287 62 A HA 0.680 5.000 4.320 0.000 0.000 0.317 62 A C 0.955 178.634 177.584 0.157 0.000 1.220 62 A CA -0.074 52.042 52.037 0.132 0.000 0.835 62 A CB 0.797 19.959 19.000 0.271 0.000 1.180 62 A HN 1.050 nan 8.150 nan 0.000 0.500 63 G N 1.423 110.270 108.800 0.079 0.000 2.249 63 G HA2 0.145 4.105 3.960 0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 0.000 0.000 0.273 63 G C 1.525 176.441 174.900 0.027 0.000 1.036 63 G CA 1.090 46.207 45.100 0.030 0.000 0.824 63 G HN 2.774 nan 8.290 nan 0.000 0.504 64 G N -1.718 107.101 108.800 0.031 0.000 2.155 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 64 G C 0.412 175.439 174.900 0.213 0.000 0.983 64 G CA 0.835 46.004 45.100 0.116 0.000 0.676 64 G HN 1.065 nan 8.290 nan 0.000 0.528 65 R N -0.353 120.264 120.500 0.195 0.000 2.265 65 R HA 0.435 4.775 4.340 0.000 0.000 0.328 65 R C -0.520 175.933 176.300 0.256 0.000 0.969 65 R CA -1.055 55.194 56.100 0.247 0.000 0.832 65 R CB 0.797 31.241 30.300 0.241 0.000 1.139 65 R HN 0.304 nan 8.270 nan 0.000 0.457 66 Y N 4.778 125.133 120.300 0.091 0.000 2.335 66 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 66 Y C -0.688 175.278 175.900 0.110 0.000 1.094 66 Y CA -0.545 57.538 58.100 -0.028 0.000 1.253 66 Y CB 0.487 38.891 38.460 -0.094 0.000 1.203 66 Y HN 0.540 nan 8.280 nan 0.000 0.508 67 F N 2.090 121.646 119.950 -0.657 0.000 2.641 67 F HA 0.614 5.141 4.527 0.000 0.000 0.308 67 F C -1.632 173.800 175.800 -0.612 0.000 1.105 67 F CA -1.270 56.435 58.000 -0.493 0.000 0.964 67 F CB 1.294 40.153 39.000 -0.235 0.000 1.294 67 F HN 0.371 nan 8.300 nan 0.000 0.442 68 E N 2.950 123.035 120.200 -0.191 0.000 2.183 68 E HA 0.552 4.902 4.350 0.000 0.000 0.271 68 E C -1.322 175.290 176.600 0.019 0.000 0.919 68 E CA -0.953 55.363 56.400 -0.140 0.000 0.781 68 E CB 2.605 32.265 29.700 -0.066 0.000 1.140 68 E HN 0.633 nan 8.360 nan 0.000 0.402 69 L N 4.546 125.778 121.223 0.015 0.000 2.272 69 L HA 0.363 4.703 4.340 0.000 0.000 0.284 69 L C -0.645 176.285 176.870 0.099 0.000 1.045 69 L CA -0.404 54.476 54.840 0.066 0.000 0.842 69 L CB 0.064 42.141 42.059 0.029 0.000 1.224 69 L HN 0.360 nan 8.230 nan 0.000 0.430 70 L N 4.364 125.639 121.223 0.088 0.000 2.297 70 L HA 0.363 4.703 4.340 0.000 0.000 0.277 70 L C 0.038 176.960 176.870 0.086 0.000 1.040 70 L CA -0.546 54.344 54.840 0.083 0.000 0.867 70 L CB 0.554 42.647 42.059 0.057 0.000 1.244 70 L HN 0.640 nan 8.230 nan 0.000 0.433 71 N N 0.947 119.708 118.700 0.102 0.000 2.735 71 N HA -0.228 4.512 4.740 0.000 0.000 0.248 71 N C -0.147 175.421 175.510 0.097 0.000 1.083 71 N CA 0.647 53.750 53.050 0.089 0.000 0.703 71 N CB -0.856 37.666 38.487 0.059 0.000 1.005 71 N HN 0.623 nan 8.380 nan 0.000 0.550 72 E N 0.670 120.956 120.200 0.142 0.000 2.105 72 E HA 0.242 4.592 4.350 0.000 0.000 0.285 72 E C -0.679 176.035 176.600 0.191 0.000 1.055 72 E CA -0.209 56.283 56.400 0.153 0.000 0.843 72 E CB 0.474 30.270 29.700 0.160 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.340 117.967 114.554 0.121 0.000 2.845 73 T HA 0.408 4.758 4.350 0.000 0.000 0.288 73 T C -0.730 174.035 174.700 0.109 0.000 0.980 73 T CA -0.698 61.458 62.100 0.092 0.000 1.071 73 T CB 1.387 70.282 68.868 0.045 0.000 0.941 73 T HN 0.320 nan 8.240 nan 0.000 0.487 74 V N 2.608 122.591 119.914 0.114 0.000 2.444 74 V HA 0.727 4.847 4.120 0.000 0.000 0.294 74 V C 0.029 176.161 176.094 0.064 0.000 1.022 74 V CA -0.941 61.428 62.300 0.114 0.000 0.850 74 V CB 0.982 32.917 31.823 0.187 0.000 0.992 74 V HN 1.175 nan 8.190 nan 0.000 0.426 75 A N 7.202 130.053 122.820 0.051 0.000 2.498 75 A HA 0.647 4.967 4.320 0.000 0.000 0.239 75 A C -0.445 177.157 177.584 0.030 0.000 1.068 75 A CA 0.115 52.171 52.037 0.032 0.000 0.766 75 A CB 0.084 19.102 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.946 122.178 121.223 0.016 0.000 2.301 76 L HA 0.544 4.884 4.340 0.000 0.000 0.264 76 L C 0.335 177.212 176.870 0.011 0.000 1.016 76 L CA -0.794 54.052 54.840 0.011 0.000 0.821 76 L CB 1.735 43.790 42.059 -0.007 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.308 120.716 120.400 0.013 0.000 2.183 77 K HA 0.449 4.769 4.320 0.000 0.000 0.274 77 K C -0.036 176.567 176.600 0.006 0.000 1.009 77 K CA -0.492 55.803 56.287 0.014 0.000 0.888 77 K CB 1.391 33.906 32.500 0.025 0.000 1.078 77 K HN 0.765 nan 8.250 nan 0.000 0.459 78 G N 3.057 111.859 108.800 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 -0.316 174.585 174.900 0.001 0.000 1.288 78 G CA -0.056 45.044 45.100 0.001 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.156 120.554 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 0.000 0.000 0.233 79 D C 0.320 176.621 176.300 0.001 0.000 1.149 79 D CA 1.567 55.565 54.000 -0.003 0.000 0.682 79 D CB -1.030 39.770 40.800 -0.000 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.864 114.836 115.700 0.000 0.000 2.632 80 S HA 0.533 5.003 4.470 0.000 0.000 0.289 80 S C 0.059 174.655 174.600 -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 66.275 63.200 0.026 0.000 1.116 80 S HN 0.008 nan 8.310 nan 0.000 0.486 81 V N 3.420 123.337 119.914 0.004 0.000 2.322 81 V HA 0.252 4.372 4.120 0.000 0.000 0.258 81 V C -0.080 175.973 176.094 -0.068 0.000 1.074 81 V CA -0.623 61.636 62.300 -0.068 0.000 0.909 81 V CB -0.262 31.532 31.823 -0.048 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.058 122.688 118.700 -0.117 0.000 2.422 82 N HA 0.276 5.016 4.740 0.000 0.000 0.264 82 N C -0.957 174.442 175.510 -0.186 0.000 1.063 82 N CA -0.167 52.852 53.050 -0.051 0.000 0.959 82 N CB 1.301 39.771 38.487 -0.027 0.000 1.087 82 N HN 0.535 nan 8.380 nan 0.000 0.483 83 Y N 2.693 122.969 120.300 -0.040 0.000 2.518 83 Y HA 0.267 4.817 4.550 0.000 0.000 0.344 83 Y C 0.537 176.308 175.900 -0.215 0.000 0.982 83 Y CA -0.863 57.157 58.100 -0.133 0.000 1.234 83 Y CB 0.534 38.975 38.460 -0.032 0.000 1.114 83 Y HN 0.269 nan 8.280 nan 0.000 0.515 84 I N 4.056 124.449 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.273 4.170 0.000 0.000 0.287 84 I C -0.014 175.748 176.117 -0.592 0.000 1.079 84 I CA -0.285 60.787 61.300 -0.380 0.000 1.387 84 I CB -0.476 37.223 38.000 -0.502 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.625 122.662 119.070 -0.056 0.000 2.529 85 H HA 0.687 5.244 4.556 0.000 0.000 0.348 85 H C -0.077 175.427 175.328 0.294 0.000 1.152 85 H CA -0.633 55.483 56.048 0.115 0.000 1.202 85 H CB 1.836 31.651 29.762 0.088 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.973 126.085 122.820 0.487 0.000 2.253 86 A HA 0.323 4.643 4.320 0.000 0.000 0.316 86 A C -0.608 177.080 177.584 0.174 0.000 1.327 86 A CA -0.891 51.338 52.037 0.320 0.000 0.917 86 A CB -0.059 19.160 19.000 0.365 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.777 121.514 118.700 0.061 0.000 2.444 87 N HA 0.432 5.172 4.740 0.000 0.000 0.262 87 N C -1.067 174.409 175.510 -0.056 0.000 0.974 87 N CA -0.030 53.032 53.050 0.020 0.000 0.933 87 N CB 1.689 40.187 38.487 0.018 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.034 121.587 120.570 -0.029 0.000 2.355 88 I HA 0.190 4.360 4.170 0.000 0.000 0.288 88 I C -0.317 175.787 176.117 -0.022 0.000 0.999 88 I CA -0.575 60.696 61.300 -0.048 0.000 1.163 88 I CB 1.343 39.335 38.000 -0.012 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.326 126.706 120.400 -0.033 0.000 2.440 89 D HA 0.342 4.982 4.640 0.000 0.000 0.252 89 D C 0.604 176.893 176.300 -0.018 0.000 1.180 89 D CA -0.406 53.581 54.000 -0.021 0.000 0.894 89 D CB 1.383 42.169 40.800 -0.023 0.000 1.111 89 D HN 0.399 nan 8.370 nan 0.000 0.544 90 L N 2.036 123.254 121.223 -0.008 0.000 2.191 90 L HA -0.089 4.251 4.340 0.000 0.000 0.212 90 L C 2.416 179.285 176.870 -0.002 0.000 1.103 90 L CA 1.529 56.369 54.840 -0.001 0.000 0.769 90 L CB -0.595 41.469 42.059 0.008 0.000 0.908 90 L HN 0.508 nan 8.230 nan 0.000 0.438 91 T N -3.811 110.740 114.554 -0.006 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 -0.006 0.000 1.057 91 T CA 0.538 62.635 62.100 -0.005 0.000 1.136 91 T CB -0.196 68.668 68.868 -0.007 0.000 0.874 91 T HN 0.142 nan 8.240 nan 0.000 0.466 92 Q N 1.770 121.563 119.800 -0.011 0.000 2.815 92 Q HA 0.188 4.528 4.340 0.000 0.000 0.235 92 Q C 1.230 177.223 176.000 -0.012 0.000 1.354 92 Q CA 0.084 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.282 29.008 28.738 -0.019 0.000 1.613 92 Q HN 0.434 nan 8.270 nan 0.000 0.572 93 T N 0.408 114.959 114.554 -0.005 0.000 2.803 93 T HA -0.171 4.179 4.350 0.000 0.000 0.269 93 T C 1.544 176.243 174.700 -0.001 0.000 1.052 93 T CA 1.568 63.667 62.100 -0.001 0.000 1.136 93 T CB 0.386 69.257 68.868 0.004 0.000 0.864 93 T HN 0.591 nan 8.240 nan 0.000 0.467 94 A N 1.290 124.108 122.820 -0.004 0.000 1.872 94 A HA 0.085 4.405 4.320 0.000 0.000 0.214 94 A C 1.220 178.799 177.584 -0.009 0.000 1.187 94 A CA 0.873 52.908 52.037 -0.003 0.000 0.614 94 A CB 0.014 19.013 19.000 -0.003 0.000 0.826 94 A HN 0.551 nan 8.150 nan 0.000 0.442 95 N N -0.657 118.033 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.995 4.740 0.000 0.000 0.255 95 N C -2.571 172.909 175.510 -0.050 0.000 1.195 95 N CA -0.875 52.155 53.050 -0.032 0.000 0.790 95 N CB 1.727 40.197 38.487 -0.029 0.000 1.216 95 N HN 0.074 nan 8.380 nan 0.000 0.528 96 P HA -0.018 nan 4.420 nan 0.000 0.218 96 P C 0.491 177.714 177.300 -0.129 0.000 1.152 96 P CA 0.724 63.780 63.100 -0.072 0.000 0.826 96 P CB 0.567 32.235 31.700 -0.053 0.000 0.790 97 V N 0.909 120.697 119.914 -0.210 0.000 2.465 97 V HA 0.382 4.502 4.120 0.000 0.000 0.279 97 V C 0.355 176.310 176.094 -0.231 0.000 1.045 97 V CA -0.228 61.859 62.300 -0.356 0.000 0.938 97 V CB 0.960 32.298 31.823 -0.807 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.376 120.973 115.700 -0.172 0.000 2.549 98 S HA 0.813 5.283 4.470 0.000 0.000 0.280 98 S C -1.111 173.478 174.600 -0.019 0.000 1.109 98 S CA -0.887 57.269 58.200 -0.073 0.000 0.905 98 S CB 1.643 64.820 63.200 -0.037 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.272 123.520 121.223 0.041 0.000 2.334 99 L HA 0.829 5.169 4.340 0.000 0.000 0.272 99 L C -0.162 176.782 176.870 0.123 0.000 1.020 99 L CA -0.589 54.327 54.840 0.126 0.000 0.812 99 L CB 2.087 44.254 42.059 0.179 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.751 116.545 115.700 0.157 0.000 2.566 100 S HA 0.736 5.206 4.470 0.000 0.000 0.273 100 S C -0.855 173.841 174.600 0.160 0.000 1.157 100 S CA -0.823 57.456 58.200 0.133 0.000 0.938 100 S CB 1.784 65.043 63.200 0.099 0.000 1.087 100 S HN 0.721 nan 8.310 nan 0.000 0.474 101 A N 2.678 125.571 122.820 0.122 0.000 2.269 101 A HA 0.706 5.026 4.320 0.000 0.000 0.302 101 A C 0.084 177.749 177.584 0.135 0.000 1.266 101 A CA -0.444 51.661 52.037 0.113 0.000 0.894 101 A CB 0.133 19.176 19.000 0.072 0.000 1.147 101 A HN 0.857 nan 8.150 nan 0.000 0.537 102 E N 0.692 121.019 120.200 0.211 0.000 2.299 102 E HA 0.394 4.744 4.350 0.000 0.000 0.260 102 E C 1.006 177.737 176.600 0.218 0.000 0.944 102 E CA -0.076 56.436 56.400 0.187 0.000 0.815 102 E CB 1.458 31.254 29.700 0.160 0.000 1.252 102 E HN 0.713 nan 8.360 nan 0.000 0.418 103 T N -1.491 113.144 114.554 0.134 0.000 2.777 103 T HA 0.055 4.405 4.350 0.000 0.000 0.266 103 T C 0.754 175.523 174.700 0.114 0.000 1.040 103 T CA 0.721 62.895 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 0.404 nan 8.240 nan 0.000 0.444 104 A N 0.739 123.516 122.820 -0.072 0.000 2.532 104 A HA 0.638 4.958 4.320 0.000 0.000 0.290 104 A C -0.692 176.571 177.584 -0.534 0.000 1.143 104 A CA -0.878 50.857 52.037 -0.504 0.000 0.728 104 A CB 0.881 19.707 19.000 -0.290 0.000 1.317 104 A HN 0.155 nan 8.150 nan 0.000 0.414 105 N N 1.744 119.955 118.700 -0.814 0.000 2.434 105 N HA 0.014 4.754 4.740 0.000 0.000 0.273 105 N C -0.674 174.840 175.510 0.006 0.000 1.210 105 N CA 0.073 52.995 53.050 -0.214 0.000 0.992 105 N CB -0.255 38.121 38.487 -0.184 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.429 120.189 118.700 0.100 0.000 2.575 106 N HA 0.019 4.759 4.740 0.000 0.000 0.275 106 N C -0.590 174.898 175.510 -0.037 0.000 1.202 106 N CA -0.020 52.971 53.050 -0.098 0.000 0.945 106 N CB 0.213 38.535 38.487 -0.277 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.521 117.297 115.700 0.127 0.000 2.488 107 S HA 0.018 4.488 4.470 0.000 0.000 0.278 107 S C 1.440 176.080 174.600 0.067 0.000 1.259 107 S CA -0.522 57.761 58.200 0.138 0.000 1.061 107 S CB 0.549 63.844 63.200 0.159 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.679 121.411 118.700 0.055 0.000 2.387 108 N HA 0.149 4.889 4.740 0.000 0.000 0.176 108 N C 1.057 176.591 175.510 0.041 0.000 1.022 108 N CA 0.628 53.695 53.050 0.028 0.000 0.883 108 N CB -0.596 37.892 38.487 0.001 0.000 1.019 108 N HN 0.759 nan 8.380 nan 0.000 0.435 109 G N -0.188 108.658 108.800 0.076 0.000 2.212 109 G HA2 -0.224 3.736 3.960 0.000 0.000 0.255 109 G HA3 -0.224 3.736 3.960 0.000 0.000 0.255 109 G C -0.427 174.470 174.900 -0.004 0.000 1.062 109 G CA 0.194 45.359 45.100 0.110 0.000 0.815 109 G HN 0.351 nan 8.290 nan 0.000 0.497 110 V N 0.971 120.847 119.914 -0.064 0.000 2.529 110 V HA 0.151 4.271 4.120 0.000 0.000 0.292 110 V C 0.921 176.723 176.094 -0.486 0.000 1.028 110 V CA -0.013 62.178 62.300 -0.182 0.000 1.074 110 V CB 1.493 33.258 31.823 -0.097 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.044 125.065 120.400 -0.632 0.000 2.455 111 D HA 0.079 4.719 4.640 0.000 0.000 0.234 111 D C 1.223 177.253 176.300 -0.450 0.000 1.224 111 D CA -0.123 53.281 54.000 -0.994 0.000 0.999 111 D CB 0.484 40.950 40.800 -0.558 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.377 120.759 120.570 -0.313 0.000 2.439 112 I HA -0.126 4.044 4.170 0.000 0.000 0.251 112 I C 1.557 177.683 176.117 0.015 0.000 1.139 112 I CA 0.390 61.654 61.300 -0.060 0.000 1.438 112 I CB -0.162 37.855 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.826 120.584 118.700 0.097 0.000 2.216 113 N HA -0.098 4.642 4.740 0.000 0.000 0.183 113 N C 1.420 176.962 175.510 0.052 0.000 1.017 113 N CA 1.328 54.443 53.050 0.108 0.000 0.861 113 N CB -0.368 38.230 38.487 0.185 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.115 118.604 118.700 0.032 0.000 2.436 114 N HA 0.044 4.784 4.740 0.000 0.000 0.178 114 N C 1.157 176.662 175.510 -0.008 0.000 1.026 114 N CA 0.487 53.547 53.050 0.016 0.000 0.880 114 N CB 0.559 39.060 38.487 0.024 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.102 108.673 108.800 -0.041 0.000 3.107 115 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 115 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 115 G C -0.495 174.379 174.900 -0.043 0.000 1.339 115 G CA -0.192 44.883 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.877 113.798 115.700 -0.041 0.000 2.738 116 S HA 0.863 5.333 4.470 0.000 0.000 0.284 116 S C 0.423 174.995 174.600 -0.046 0.000 1.146 116 S CA 0.442 58.622 58.200 -0.034 0.000 0.997 116 S CB 1.172 64.359 63.200 -0.023 0.000 1.081 116 S HN 2.081 nan 8.310 nan 0.000 0.553 117 G N -0.788 107.991 108.800 -0.035 0.000 2.462 117 G HA2 0.021 3.981 3.960 0.000 0.000 0.685 117 G HA3 0.021 3.981 3.960 0.000 0.000 0.685 117 G C -1.569 173.313 174.900 -0.030 0.000 1.295 117 G CA -0.738 44.340 45.100 -0.036 0.000 0.941 117 G HN 0.836 nan 8.290 nan 0.000 0.554 118 V N 0.653 120.551 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.723 4.120 0.000 0.000 0.283 118 V C 0.366 176.455 176.094 -0.007 0.000 1.023 118 V CA -0.630 61.660 62.300 -0.016 0.000 0.857 118 V CB 1.286 33.098 31.823 -0.018 0.000 0.985 118 V HN 0.998 nan 8.190 nan 0.000 0.443 119 L N 6.438 127.670 121.223 0.015 0.000 2.290 119 L HA 0.489 4.829 4.340 0.000 0.000 0.284 119 L C -0.070 176.843 176.870 0.072 0.000 1.078 119 L CA 0.346 55.217 54.840 0.050 0.000 0.815 119 L CB 0.497 42.616 42.059 0.101 0.000 1.162 119 L HN 0.570 nan 8.230 nan 0.000 0.435 120 K N 4.484 124.933 120.400 0.081 0.000 2.292 120 K HA 0.731 5.051 4.320 0.000 0.000 0.257 120 K C -1.691 175.031 176.600 0.203 0.000 0.940 120 K CA -0.790 55.565 56.287 0.113 0.000 0.811 120 K CB 2.554 35.059 32.500 0.008 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.484 123.586 119.914 0.313 0.000 2.697 121 V HA 0.153 4.273 4.120 0.000 0.000 0.300 121 V C -1.093 175.180 176.094 0.298 0.000 1.115 121 V CA -0.831 61.651 62.300 0.302 0.000 0.912 121 V CB 1.389 33.345 31.823 0.223 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 6.999 126.368 119.300 0.115 0.000 2.593 122 C HA 0.560 5.020 4.460 0.000 0.000 0.409 122 C C 1.222 176.215 174.990 0.005 0.000 1.304 122 C CA 0.416 59.287 59.018 -0.245 0.000 2.007 122 C CB -0.340 27.173 27.740 -0.379 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.345 121.236 119.950 -0.099 0.000 2.784 123 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 123 F C 0.086 175.853 175.800 -0.056 0.000 1.026 123 F CA -0.300 57.661 58.000 -0.065 0.000 1.188 123 F CB -0.079 38.876 39.000 -0.076 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.860 120.924 120.400 -0.561 0.000 2.819 124 D HA 0.521 5.161 4.640 0.000 0.000 0.232 124 D C -1.214 174.882 176.300 -0.340 0.000 1.160 124 D CA -0.311 53.496 54.000 -0.322 0.000 0.858 124 D CB 2.764 43.433 40.800 -0.218 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.329 122.744 120.570 -0.258 0.000 2.390 125 I HA 0.288 4.458 4.170 0.000 0.000 0.283 125 I C -0.464 175.494 176.117 -0.264 0.000 1.016 125 I CA -0.839 60.239 61.300 -0.370 0.000 1.151 125 I CB 1.788 39.540 38.000 -0.414 0.000 1.293 125 I HN -0.018 nan 8.210 nan 0.000 0.458 126 V N 5.186 124.952 119.914 -0.247 0.000 2.333 126 V HA 0.296 4.416 4.120 0.000 0.000 0.274 126 V C 0.288 176.291 176.094 -0.151 0.000 1.028 126 V CA -0.374 61.831 62.300 -0.159 0.000 0.851 126 V CB 1.313 33.067 31.823 -0.115 0.000 1.000 126 V HN 0.688 nan 8.190 nan 0.000 0.456 127 T N 4.168 118.648 114.554 -0.123 0.000 2.743 127 T HA 0.513 4.863 4.350 0.000 0.000 0.293 127 T C 0.394 175.055 174.700 -0.065 0.000 0.945 127 T CA -0.378 61.666 62.100 -0.094 0.000 1.030 127 T CB 0.974 69.792 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.091 114.434 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.152 4.350 0.000 0.000 0.288 128 T C 0.355 175.040 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.697 70.547 68.868 -0.031 0.000 1.151 128 T HN 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.330 115.358 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 0.000 0.000 0.302 129 S C 1.610 176.204 174.600 -0.011 0.000 1.080 129 S CA -0.294 57.897 58.200 -0.015 0.000 0.925 129 S CB 0.523 63.714 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.151 108.946 108.800 -0.008 0.000 2.430 130 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 130 G HA3 0.041 4.001 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 1.282 46.378 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.310 112.238 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 0.000 0.000 0.243 131 T C 1.376 176.069 174.700 -0.013 0.000 1.024 131 T CA 1.112 63.206 62.100 -0.010 0.000 1.158 131 T CB 0.202 69.064 68.868 -0.010 0.000 0.867 131 T HN 0.396 nan 8.240 nan 0.000 0.429 132 G N 0.694 109.484 108.800 -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 -1.403 173.481 174.900 -0.028 0.000 1.168 132 G CA -0.447 44.639 45.100 -0.022 0.000 0.801 132 G HN 0.344 nan 8.290 nan 0.000 0.605 133 V N 1.208 121.101 119.914 -0.035 0.000 2.509 133 V HA 0.384 4.504 4.120 0.000 0.000 0.284 133 V C 1.437 177.508 176.094 -0.038 0.000 1.047 133 V CA 0.475 62.749 62.300 -0.043 0.000 0.952 133 V CB 1.060 32.850 31.823 -0.056 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.469 134 T N 0.173 114.703 114.554 -0.039 0.000 2.988 134 T HA 0.156 4.506 4.350 0.000 0.000 0.240 134 T C 0.663 175.340 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.035 0.000 1.155 134 T CB 0.232 69.082 68.868 -0.030 0.000 0.872 134 T HN 0.791 nan 8.240 nan 0.000 0.440 135 S N 0.088 115.759 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.115 4.470 0.000 0.000 0.271 135 S C -1.304 173.257 174.600 -0.065 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.094 65.267 63.200 -0.045 0.000 1.114 135 S HN 0.266 nan 8.310 nan 0.000 0.468 136 T N 1.896 116.414 114.554 -0.061 0.000 2.879 136 T HA 0.575 4.925 4.350 0.000 0.000 0.290 136 T C -1.095 173.570 174.700 -0.058 0.000 0.993 136 T CA -0.704 61.355 62.100 -0.067 0.000 0.975 136 T CB 1.378 70.211 68.868 -0.058 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.155 124.511 120.400 -0.074 0.000 2.502 137 K HA 0.511 4.831 4.320 0.000 0.000 0.254 137 K C -2.932 173.634 176.600 -0.058 0.000 0.947 137 K CA -2.224 54.026 56.287 -0.060 0.000 0.834 137 K CB 1.524 33.984 32.500 -0.066 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.171 nan 4.420 nan 0.000 0.281 138 P C -0.142 177.155 177.300 -0.005 0.000 1.249 138 P CA -0.645 62.453 63.100 -0.003 0.000 0.810 138 P CB 0.611 32.327 31.700 0.026 0.000 1.008 139 I N 1.679 122.255 120.570 0.009 0.000 2.692 139 I HA 0.010 4.180 4.170 0.000 0.000 0.284 139 I C 1.046 177.177 176.117 0.024 0.000 1.159 139 I CA -0.167 61.146 61.300 0.021 0.000 1.423 139 I CB 0.703 38.725 38.000 0.037 0.000 1.380 139 I HN 0.127 nan 8.210 nan 0.000 0.580 140 V N 7.233 127.159 119.914 0.019 0.000 2.763 140 V HA -0.051 4.069 4.120 0.000 0.000 0.306 140 V C 0.467 176.568 176.094 0.012 0.000 1.059 140 V CA 0.011 62.318 62.300 0.012 0.000 1.138 140 V CB 0.754 32.583 31.823 0.011 0.000 0.940 140 V HN 0.725 nan 8.190 nan 0.000 0.489 141 Q N 4.209 124.009 119.800 -0.000 0.000 2.509 141 Q HA 0.283 4.623 4.340 0.000 0.000 0.230 141 Q C -0.269 175.728 176.000 -0.006 0.000 1.089 141 Q CA -0.278 55.521 55.803 -0.006 0.000 0.901 141 Q CB 0.885 29.610 28.738 -0.023 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.514 116.069 114.554 0.001 0.000 2.817 142 T HA 0.104 4.454 4.350 0.000 0.000 0.295 142 T C 0.289 174.986 174.700 -0.005 0.000 0.958 142 T CA 0.112 62.213 62.100 0.001 0.000 1.157 142 T CB 0.426 69.300 68.868 0.009 0.000 0.898 142 T HN 0.264 nan 8.240 nan 0.000 0.536 143 S N 3.356 119.052 115.700 -0.006 0.000 2.475 143 S HA 0.247 4.717 4.470 0.000 0.000 0.249 143 S C 0.389 174.986 174.600 -0.005 0.000 1.298 143 S CA -0.817 57.378 58.200 -0.009 0.000 1.125 143 S CB 0.405 63.599 63.200 -0.011 0.000 1.054 143 S HN 0.698 nan 8.310 nan 0.000 0.484 144 T N 4.493 119.044 114.554 -0.004 0.000 2.752 144 T HA 0.405 4.755 4.350 0.000 0.000 0.295 144 T C -0.021 174.678 174.700 -0.002 0.000 0.923 144 T CA 0.031 62.130 62.100 -0.001 0.000 1.112 144 T CB -0.111 68.758 68.868 0.002 0.000 0.884 144 T HN 0.339 nan 8.240 nan 0.000 0.525 145 L N 2.316 123.538 121.223 -0.001 0.000 2.309 145 L HA 0.494 4.834 4.340 0.000 0.000 0.261 145 L C 1.061 177.931 176.870 0.000 0.000 1.021 145 L CA -0.869 53.971 54.840 -0.001 0.000 0.823 145 L CB 2.014 44.071 42.059 -0.003 0.000 1.366 145 L HN 0.411 nan 8.230 nan 0.000 0.423 146 D N -0.559 119.841 120.400 0.001 0.000 2.527 146 D HA 0.052 4.692 4.640 0.000 0.000 0.249 146 D C 0.083 176.383 176.300 -0.001 0.000 1.029 146 D CA 0.805 54.806 54.000 0.001 0.000 0.951 146 D CB 0.841 41.643 40.800 0.003 0.000 1.093 146 D HN 0.293 nan 8.370 nan 0.000 0.464 147 S N -0.524 115.175 115.700 -0.002 0.000 2.547 147 S HA 0.615 5.085 4.470 0.000 0.000 0.281 147 S C -1.034 173.563 174.600 -0.005 0.000 1.118 147 S CA -0.690 57.507 58.200 -0.004 0.000 0.947 147 S CB 0.727 63.925 63.200 -0.004 0.000 1.053 147 S HN 0.101 nan 8.310 nan 0.000 0.482 148 I N 3.360 123.925 120.570 -0.007 0.000 2.406 148 I HA 0.358 4.528 4.170 0.000 0.000 0.290 148 I C -0.272 175.839 176.117 -0.010 0.000 0.999 148 I CA -0.427 60.868 61.300 -0.008 0.000 1.124 148 I CB 2.165 40.159 38.000 -0.009 0.000 1.289 148 I HN 0.491 nan 8.210 nan 0.000 0.441 149 S N 5.465 121.160 115.700 -0.009 0.000 2.457 149 S HA 0.364 4.834 4.470 0.000 0.000 0.216 149 S C -0.379 174.215 174.600 -0.011 0.000 1.392 149 S CA -0.394 57.800 58.200 -0.010 0.000 1.102 149 S CB 0.953 64.147 63.200 -0.009 0.000 1.114 149 S HN 0.377 nan 8.310 nan 0.000 0.484 150 V N 2.994 122.901 119.914 -0.012 0.000 2.881 150 V HA 0.469 4.589 4.120 0.000 0.000 0.316 150 V C 0.146 176.232 176.094 -0.013 0.000 1.070 150 V CA -0.660 61.633 62.300 -0.012 0.000 0.976 150 V CB 1.959 33.775 31.823 -0.012 0.000 1.038 150 V HN 0.671 nan 8.190 nan 0.000 0.446 151 N N 1.944 120.637 118.700 -0.012 0.000 2.322 151 N HA 0.141 4.881 4.740 0.000 0.000 0.186 151 N C -0.504 174.998 175.510 -0.013 0.000 1.037 151 N CA 0.646 53.689 53.050 -0.013 0.000 0.869 151 N CB 0.351 38.831 38.487 -0.011 0.000 1.036 151 N HN 0.721 nan 8.380 nan 0.000 0.439 152 D N -0.501 119.892 120.400 -0.012 0.000 2.490 152 D HA 0.504 5.144 4.640 0.000 0.000 0.232 152 D C -0.820 175.473 176.300 -0.011 0.000 1.053 152 D CA -0.370 53.623 54.000 -0.011 0.000 0.914 152 D CB 2.736 43.530 40.800 -0.010 0.000 1.431 152 D HN -0.097 nan 8.370 nan 0.000 0.483 153 M N 0.520 120.114 119.600 -0.011 0.000 2.421 153 M HA 0.469 4.949 4.480 0.000 0.000 0.287 153 M C -1.840 174.455 176.300 -0.009 0.000 1.183 153 M CA -0.241 55.053 55.300 -0.010 0.000 0.916 153 M CB 2.361 34.954 32.600 -0.011 0.000 1.701 153 M HN 0.323 nan 8.290 nan 0.000 0.470 154 T N 3.299 117.848 114.554 -0.009 0.000 2.890 154 T HA 0.575 4.925 4.350 0.000 0.000 0.295 154 T C -1.114 173.581 174.700 -0.008 0.000 0.993 154 T CA -0.511 61.584 62.100 -0.008 0.000 0.979 154 T CB 1.429 70.293 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.298 123.207 119.914 -0.007 0.000 2.435 155 V HA 0.384 4.504 4.120 0.000 0.000 0.290 155 V C 1.211 177.301 176.094 -0.006 0.000 1.030 155 V CA -0.497 61.799 62.300 -0.007 0.000 0.881 155 V CB 1.711 33.531 31.823 -0.006 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.326 118.022 115.700 -0.007 0.000 2.503 156 S HA 0.210 4.680 4.470 0.000 0.000 0.215 156 S C 1.065 175.662 174.600 -0.005 0.000 1.003 156 S CA 0.407 58.603 58.200 -0.007 0.000 0.910 156 S CB 0.536 63.731 63.200 -0.008 0.000 0.790 156 S HN 0.860 nan 8.310 nan 0.000 0.514 157 G N 0.793 109.591 108.800 -0.004 0.000 2.694 157 G HA2 0.654 4.614 3.960 0.000 0.000 0.212 157 G HA3 0.654 4.614 3.960 0.000 0.000 0.212 157 G C -0.512 174.388 174.900 -0.001 0.000 2.030 157 G CA -0.175 44.923 45.100 -0.003 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.032 114.667 115.700 -0.001 0.000 2.570 158 S HA 0.557 5.027 4.470 0.000 0.000 0.270 158 S C -1.343 173.257 174.600 -0.000 0.000 1.149 158 S CA -0.420 57.780 58.200 0.000 0.000 0.837 158 S CB 1.792 64.993 63.200 0.002 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.854 122.424 120.570 -0.000 0.000 2.378 159 I HA 0.337 4.507 4.170 0.000 0.000 0.291 159 I C -0.737 175.380 176.117 -0.000 0.000 0.992 159 I CA -0.537 60.762 61.300 -0.001 0.000 1.154 159 I CB 1.454 39.452 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.586 126.987 120.400 0.001 0.000 2.313 160 D HA 0.386 5.026 4.640 0.000 0.000 0.239 160 D C -0.535 175.765 176.300 -0.001 0.000 1.142 160 D CA -0.212 53.789 54.000 0.002 0.000 0.847 160 D CB 1.052 41.855 40.800 0.004 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.024 121.937 119.914 -0.002 0.000 2.667 161 V HA 0.732 4.852 4.120 0.000 0.000 0.308 161 V C -2.421 173.669 176.094 -0.006 0.000 1.048 161 V CA -2.319 59.978 62.300 -0.006 0.000 0.928 161 V CB 1.307 33.124 31.823 -0.010 0.000 1.004 161 V HN 0.405 nan 8.190 nan 0.000 0.444 162 P HA 0.290 nan 4.420 nan 0.000 0.265 162 P C -0.623 176.669 177.300 -0.013 0.000 1.222 162 P CA 0.095 63.190 63.100 -0.009 0.000 0.767 162 P CB 0.644 32.334 31.700 -0.015 0.000 0.801 163 V N 5.093 125.009 119.914 0.004 0.000 2.394 163 V HA 0.324 4.444 4.120 0.000 0.000 0.282 163 V C 0.116 176.234 176.094 0.040 0.000 1.031 163 V CA -0.333 61.976 62.300 0.016 0.000 0.881 163 V CB 1.308 33.146 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.422 122.258 119.800 0.060 0.000 2.340 164 Q HA 0.660 5.000 4.340 0.000 0.000 0.268 164 Q C -0.240 175.970 176.000 0.351 0.000 1.031 164 Q CA -0.395 55.505 55.803 0.161 0.000 0.804 164 Q CB 2.317 31.101 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.302 114.436 114.554 0.306 0.000 2.856 165 T HA 0.831 5.181 4.350 0.000 0.000 0.283 165 T C -1.032 173.688 174.700 0.034 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.196 70.126 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.547 122.640 121.223 -0.217 0.000 2.482 166 L HA 0.669 5.009 4.340 0.000 0.000 0.263 166 L C -0.957 175.772 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.395 0.000 0.836 166 L CB 2.642 44.059 42.059 -1.070 0.000 1.324 166 L HN 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.915 118.388 114.554 -0.135 0.000 2.842 167 T HA 0.542 4.892 4.350 0.000 0.000 0.308 167 T C -0.711 173.962 174.700 -0.045 0.000 1.041 167 T CA -0.338 61.727 62.100 -0.058 0.000 0.964 167 T CB 1.052 69.906 68.868 -0.023 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.908 123.804 119.914 -0.032 0.000 2.370 168 V HA 0.280 4.400 4.120 0.000 0.000 0.279 168 V C 0.302 176.422 176.094 0.042 0.000 1.029 168 V CA -0.789 61.512 62.300 0.002 0.000 0.870 168 V CB 1.409 33.230 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.984 124.215 120.200 0.051 0.000 1.856 169 E HA 0.275 4.625 4.350 0.000 0.000 0.263 169 E C 1.224 177.871 176.600 0.078 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.084 30.813 29.700 0.049 0.000 1.117 169 E HN 0.773 nan 8.360 nan 0.000 0.438 170 A N 2.471 125.343 122.820 0.087 0.000 1.958 170 A HA -0.019 4.301 4.320 0.000 0.000 0.221 170 A C 1.221 178.860 177.584 0.091 0.000 1.178 170 A CA 1.589 53.684 52.037 0.095 0.000 0.642 170 A CB -0.396 18.670 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.166 105.675 108.800 0.068 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 -0.044 174.855 174.900 -0.001 0.000 1.295 171 G CA 0.157 45.283 45.100 0.042 0.000 0.922 171 G HN 1.017 nan 8.290 nan 0.000 0.582 172 N N -1.493 117.186 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 0.000 0.000 0.242 172 N C 1.614 177.066 175.510 -0.098 0.000 0.983 172 N CA 3.372 56.364 53.050 -0.097 0.000 0.934 172 N CB -0.968 37.412 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.754 107.019 108.800 -0.044 0.000 2.145 173 G HA2 -0.079 3.881 3.960 0.000 0.000 0.145 173 G HA3 -0.079 3.881 3.960 0.000 0.000 0.145 173 G C -0.581 174.329 174.900 0.017 0.000 1.017 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.750 121.999 121.223 0.042 0.000 2.317 174 L HA 0.862 5.202 4.340 0.000 0.000 0.281 174 L C -0.124 176.827 176.870 0.136 0.000 1.024 174 L CA -0.766 54.140 54.840 0.110 0.000 0.810 174 L CB 1.869 44.011 42.059 0.139 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.343 124.258 119.800 0.191 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 0.205 0.000 1.043 175 Q CA -0.654 55.264 55.803 0.192 0.000 0.794 175 Q CB 1.695 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 3.170 124.465 121.223 0.121 0.000 2.343 176 L HA 0.403 4.743 4.340 0.000 0.000 0.278 176 L C -0.494 176.403 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.956 43.992 42.059 -0.038 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 0.082 0.000 2.465 177 Q HA 0.414 4.754 4.340 0.000 0.000 0.237 177 Q C -1.206 174.815 176.000 0.035 0.000 1.051 177 Q CA -0.667 55.203 55.803 0.111 0.000 0.874 177 Q CB 1.212 30.141 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.355 123.576 121.223 -0.003 0.000 2.312 178 L HA 0.436 4.776 4.340 0.000 0.000 0.281 178 L C 0.315 177.279 176.870 0.158 0.000 1.070 178 L CA 0.073 54.953 54.840 0.066 0.000 0.805 178 L CB 1.662 43.746 42.059 0.043 0.000 1.174 178 L HN 0.350 nan 8.230 nan 0.000 0.434 179 T N 2.512 117.175 114.554 0.182 0.000 3.068 179 T HA 0.223 4.573 4.350 0.000 0.000 0.364 179 T C -0.318 174.450 174.700 0.112 0.000 1.161 179 T CA -0.683 61.514 62.100 0.162 0.000 1.155 179 T CB 0.445 69.363 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.273 123.756 120.400 0.138 0.000 2.258 180 K HA 0.344 4.664 4.320 0.000 0.000 0.284 180 K C -0.490 176.065 176.600 -0.074 0.000 1.051 180 K CA -0.433 55.797 56.287 -0.095 0.000 0.923 180 K CB 0.487 32.710 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.349 123.704 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.443 4.320 0.000 0.000 0.253 181 K C -0.356 176.214 176.600 -0.050 0.000 0.932 181 K CA -0.770 55.490 56.287 -0.045 0.000 0.795 181 K CB 1.426 33.913 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.485 121.158 118.700 -0.045 0.000 2.741 182 N HA -0.248 4.492 4.740 0.000 0.000 0.251 182 N C -0.754 174.720 175.510 -0.060 0.000 1.112 182 N CA 1.200 54.224 53.050 -0.043 0.000 0.750 182 N CB -1.049 37.420 38.487 -0.030 0.000 1.119 182 N HN 0.963 nan 8.380 nan 0.000 0.561 183 N N -1.958 116.687 118.700 -0.092 0.000 2.714 183 N HA -0.259 4.481 4.740 0.000 0.000 0.250 183 N C -0.041 175.409 175.510 -0.100 0.000 1.117 183 N CA 1.462 54.439 53.050 -0.122 0.000 0.719 183 N CB -0.950 37.480 38.487 -0.095 0.000 1.081 183 N HN 0.765 nan 8.380 nan 0.000 0.557 184 D N -0.419 119.934 120.400 -0.079 0.000 3.093 184 D HA 0.181 4.821 4.640 0.000 0.000 0.206 184 D C -0.028 176.274 176.300 0.003 0.000 1.512 184 D CA -0.209 53.776 54.000 -0.024 0.000 1.420 184 D CB 0.101 40.890 40.800 -0.019 0.000 1.166 184 D HN 0.076 nan 8.370 nan 0.000 0.285 185 L N 2.337 123.583 121.223 0.038 0.000 2.360 185 L HA 0.481 4.821 4.340 0.000 0.000 0.276 185 L C -1.176 175.579 176.870 -0.191 0.000 1.121 185 L CA -0.017 54.809 54.840 -0.022 0.000 0.845 185 L CB 1.107 43.199 42.059 0.056 0.000 1.143 185 L HN -0.000 nan 8.230 nan 0.000 0.452 186 V N 6.847 126.521 119.914 -0.401 0.000 2.577 186 V HA 0.436 4.556 4.120 0.000 0.000 0.303 186 V C -0.091 175.828 176.094 -0.290 0.000 1.042 186 V CA -0.538 61.531 62.300 -0.385 0.000 0.872 186 V CB 1.590 33.071 31.823 -0.571 0.000 0.998 186 V HN 0.573 nan 8.190 nan 0.000 0.423 187 I N 4.870 125.374 120.570 -0.110 0.000 2.330 187 I HA 0.422 4.592 4.170 0.000 0.000 0.289 187 I C -0.429 175.673 176.117 -0.025 0.000 1.001 187 I CA -0.708 60.555 61.300 -0.061 0.000 1.193 187 I CB 1.800 39.770 38.000 -0.049 0.000 1.345 187 I HN 0.325 nan 8.210 nan 0.000 0.461 188 V N 7.000 126.890 119.914 -0.040 0.000 2.407 188 V HA 0.419 4.539 4.120 0.000 0.000 0.278 188 V C 0.198 176.117 176.094 -0.293 0.000 1.037 188 V CA -0.694 61.527 62.300 -0.132 0.000 0.900 188 V CB 1.229 32.964 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.650 123.982 120.500 -0.280 0.000 2.338 189 R HA 0.557 4.897 4.340 0.000 0.000 0.317 189 R C -1.214 174.732 176.300 -0.591 0.000 0.968 189 R CA -0.370 55.498 56.100 -0.386 0.000 0.849 189 R CB 1.351 31.510 30.300 -0.236 0.000 1.128 189 R HN 0.543 nan 8.270 nan 0.000 0.448 190 F N 3.330 123.020 119.950 -0.434 0.000 2.410 190 F HA 0.380 4.907 4.527 0.000 0.000 0.348 190 F C -0.026 175.441 175.800 -0.556 0.000 1.106 190 F CA 0.069 57.902 58.000 -0.278 0.000 1.163 190 F CB 0.527 39.518 39.000 -0.015 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.501 120.607 119.950 0.259 0.000 2.626 191 F HA 0.760 5.287 4.527 0.000 0.000 0.311 191 F C 0.476 176.358 175.800 0.136 0.000 1.088 191 F CA -0.985 57.113 58.000 0.163 0.000 0.949 191 F CB 1.636 40.695 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.658 108.800 0.314 0.000 2.627 192 G HA2 0.148 4.108 3.960 0.000 0.000 0.214 192 G HA3 0.148 4.108 3.960 0.000 0.000 0.214 192 G C -1.293 173.683 174.900 0.127 0.000 1.331 192 G CA -0.676 44.530 45.100 0.176 0.000 0.891 192 G HN 0.877 nan 8.290 nan 0.000 0.539 193 S N -0.396 115.347 115.700 0.071 0.000 2.789 193 S HA 0.543 5.013 4.470 0.000 0.000 0.286 193 S C 0.064 174.655 174.600 -0.016 0.000 1.153 193 S CA -0.335 57.889 58.200 0.039 0.000 1.084 193 S CB 1.617 64.838 63.200 0.034 0.000 1.036 193 S HN 1.181 nan 8.310 nan 0.000 0.484 194 V N 3.773 123.654 119.914 -0.054 0.000 2.572 194 V HA 0.559 4.679 4.120 0.000 0.000 0.291 194 V C 0.454 176.432 176.094 -0.192 0.000 1.039 194 V CA -0.129 62.073 62.300 -0.163 0.000 1.055 194 V CB 0.813 32.453 31.823 -0.306 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.517 118.086 115.700 -0.217 0.000 2.536 195 S HA 0.590 5.060 4.470 0.000 0.000 0.271 195 S C -0.583 173.871 174.600 -0.243 0.000 1.134 195 S CA -1.027 57.047 58.200 -0.209 0.000 0.897 195 S CB 1.256 64.373 63.200 -0.138 0.000 1.094 195 S HN 0.873 nan 8.310 nan 0.000 0.473 196 N N -0.268 118.280 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 0.000 0.000 0.271 196 N C -1.259 174.047 175.510 -0.340 0.000 1.146 196 N CA 0.885 53.778 53.050 -0.262 0.000 0.711 196 N CB -1.253 37.117 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.083 120.388 120.570 -0.442 0.000 2.841 197 I HA 0.341 4.511 4.170 0.000 0.000 0.298 197 I C -1.085 174.720 176.117 -0.520 0.000 1.304 197 I CA -0.354 60.617 61.300 -0.548 0.000 1.019 197 I CB 2.021 39.559 38.000 -0.771 0.000 1.282 197 I HN 0.225 nan 8.210 nan 0.000 0.432 198 Q N 4.436 123.945 119.800 -0.485 0.000 2.297 198 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 198 Q C -1.032 174.995 176.000 0.044 0.000 1.045 198 Q CA -1.173 54.428 55.803 -0.337 0.000 0.861 198 Q CB 1.886 30.174 28.738 -0.749 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.265 120.223 120.400 0.147 0.000 2.412 199 K HA 0.326 4.646 4.320 0.000 0.000 0.281 199 K C 0.569 177.076 176.600 -0.155 0.000 1.027 199 K CA 0.470 56.816 56.287 0.098 0.000 0.989 199 K CB 0.245 32.811 32.500 0.111 0.000 0.935 199 K HN 0.827 nan 8.250 nan 0.000 0.475 200 G N 2.240 110.531 108.800 -0.847 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 -0.700 173.933 174.900 -0.446 0.000 0.977 200 G CA -0.027 44.322 45.100 -1.252 0.000 0.641 200 G HN 0.684 nan 8.290 nan 0.000 0.533 201 W N 0.903 121.997 121.300 -0.342 0.000 2.313 201 W HA 0.670 5.330 4.660 0.000 0.000 0.328 201 W C 0.640 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.710 56.537 57.345 -0.163 0.000 1.235 201 W CB 0.460 29.853 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.392 120.159 118.700 0.112 0.000 2.399 202 N HA 0.188 4.928 4.740 0.000 0.000 0.250 202 N C -0.210 175.377 175.510 0.130 0.000 1.272 202 N CA -0.133 52.964 53.050 0.079 0.000 0.928 202 N CB 0.426 38.949 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.506 121.159 119.600 0.089 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 -0.052 55.305 55.300 0.095 0.000 1.114 203 M CB 0.985 33.629 32.600 0.073 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.469 118.235 115.700 0.110 0.000 2.368 204 S HA -0.048 4.422 4.470 0.000 0.000 0.225 204 S C 1.162 175.840 174.600 0.132 0.000 1.030 204 S CA 0.859 59.127 58.200 0.114 0.000 0.999 204 S CB -0.595 62.640 63.200 0.058 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.452 110.325 108.800 0.122 0.000 2.580 205 G HA2 0.413 4.373 3.960 0.000 0.000 0.225 205 G HA3 0.413 4.373 3.960 0.000 0.000 0.225 205 G C -0.215 174.806 174.900 0.202 0.000 1.521 205 G CA -0.086 45.088 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.029 114.628 114.554 0.171 0.000 2.932 206 T HA 0.156 4.506 4.350 0.000 0.000 0.312 206 T C -0.690 174.211 174.700 0.334 0.000 1.071 206 T CA 0.196 62.421 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 1.046 122.363 121.300 0.030 0.000 2.436 207 W HA 0.494 5.154 4.660 0.000 0.000 0.347 207 W C -0.384 176.156 176.519 0.034 0.000 1.136 207 W CA -1.216 56.151 57.345 0.037 0.000 1.286 207 W CB 0.490 29.973 29.460 0.039 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.296 123.332 119.914 0.203 0.000 2.572 208 V HA -0.056 4.064 4.120 0.000 0.000 0.291 208 V C -0.071 176.140 176.094 0.195 0.000 1.039 208 V CA -0.357 62.027 62.300 0.139 0.000 1.055 208 V CB -0.197 31.679 31.823 0.089 0.000 0.969 208 V HN 0.354 nan 8.190 nan 0.000 0.482 209 D N 3.129 123.628 120.400 0.165 0.000 2.400 209 D HA 0.115 4.755 4.640 0.000 0.000 0.238 209 D C 1.180 177.622 176.300 0.236 0.000 1.157 209 D CA -0.123 53.990 54.000 0.188 0.000 0.889 209 D CB 0.494 41.392 40.800 0.164 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.730 122.346 120.500 0.193 0.000 2.119 210 R HA -0.145 4.195 4.340 0.000 0.000 0.246 210 R C -0.846 175.554 176.300 0.167 0.000 1.146 210 R CA 1.446 57.645 56.100 0.165 0.000 0.962 210 R CB -0.757 29.616 30.300 0.122 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.280 177.579 177.300 -0.001 0.000 1.153 211 P CA 1.180 64.331 63.100 0.083 0.000 0.777 211 P CB 0.083 31.827 31.700 0.073 0.000 0.794 212 F N -1.163 118.846 119.950 0.099 0.000 2.727 212 F HA 0.186 4.713 4.527 0.000 0.000 0.302 212 F C 1.197 177.106 175.800 0.181 0.000 1.097 212 F CA -0.336 57.746 58.000 0.136 0.000 1.330 212 F CB 0.061 39.138 39.000 0.128 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.579 123.239 120.500 0.266 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 0.175 0.000 1.064 213 R CA -1.489 54.723 56.100 0.188 0.000 1.000 213 R CB -0.070 30.319 30.300 0.147 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 -0.215 177.146 177.300 0.102 0.000 1.261 214 P CA -0.254 62.951 63.100 0.175 0.000 0.800 214 P CB 0.945 32.718 31.700 0.122 0.000 1.066 215 A N 0.620 123.502 122.820 0.103 0.000 1.929 215 A HA 0.280 4.601 4.320 0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.702 53.781 52.037 0.069 0.000 0.628 215 A CB -0.928 18.111 19.000 0.066 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.535 121.314 122.820 0.048 0.000 2.430 216 A HA 0.579 4.899 4.320 0.000 0.000 0.300 216 A C -0.262 177.319 177.584 -0.004 0.000 1.124 216 A CA -0.224 51.827 52.037 0.023 0.000 0.766 216 A CB 0.811 19.827 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.103 122.006 119.914 -0.018 0.000 2.434 217 V HA 0.151 4.271 4.120 0.000 0.000 0.281 217 V C -0.516 175.543 176.094 -0.058 0.000 1.005 217 V CA 0.335 62.611 62.300 -0.040 0.000 1.089 217 V CB 0.154 31.963 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.065 124.799 119.800 -0.110 0.000 2.303 218 Q HA 0.381 4.721 4.340 0.000 0.000 0.257 218 Q C -0.163 175.789 176.000 -0.080 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.126 0.000 0.931 218 Q CB 1.620 30.190 28.738 -0.281 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.735 119.411 115.700 -0.040 0.000 2.411 219 S HA 0.369 4.839 4.470 0.000 0.000 0.304 219 S C 0.184 174.799 174.600 0.025 0.000 1.098 219 S CA -0.489 57.732 58.200 0.035 0.000 1.068 219 S CB 0.045 63.187 63.200 -0.097 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.864 125.149 121.223 0.104 0.000 2.265 220 L HA 0.432 4.772 4.340 0.000 0.000 0.289 220 L C -0.259 176.684 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.084 43.232 42.059 0.149 0.000 1.203 220 L HN 0.297 nan 8.230 nan 0.000 0.423 221 V N 2.667 122.565 119.914 -0.027 0.000 2.555 221 V HA 0.549 4.669 4.120 0.000 0.000 0.286 221 V C 0.834 176.640 176.094 -0.481 0.000 1.044 221 V CA -0.160 61.994 62.300 -0.244 0.000 1.026 221 V CB 0.975 32.677 31.823 -0.201 0.000 0.981 221 V HN 0.901 nan 8.190 nan 0.000 0.480 222 G N 2.370 110.424 108.800 -1.245 0.000 3.108 222 G HA2 0.632 4.592 3.960 0.000 0.000 0.268 222 G HA3 0.632 4.592 3.960 0.000 0.000 0.268 222 G C -1.358 172.853 174.900 -1.149 0.000 1.361 222 G CA -0.431 43.585 45.100 -1.807 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.937 117.658 119.070 -0.792 0.000 2.996 223 H HA 0.384 4.940 4.556 0.000 0.000 0.368 223 H C -1.452 173.810 175.328 -0.111 0.000 1.185 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.160 223 H CB 1.952 31.621 29.762 -0.155 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.299 121.984 119.950 -0.442 0.000 2.404 224 F HA 0.373 4.900 4.527 0.000 0.000 0.358 224 F C 1.040 176.670 175.800 -0.283 0.000 1.120 224 F CA -0.377 57.482 58.000 -0.235 0.000 1.144 224 F CB 0.891 39.798 39.000 -0.155 0.000 1.133 224 F HN 0.518 nan 8.300 nan 0.000 0.495 225 A N 2.897 125.792 122.820 0.126 0.000 2.566 225 A HA 0.388 4.708 4.320 0.000 0.000 0.245 225 A C 1.339 179.003 177.584 0.133 0.000 1.056 225 A CA 0.569 52.704 52.037 0.163 0.000 0.757 225 A CB -0.786 18.305 19.000 0.153 0.000 0.979 225 A HN 1.599 nan 8.150 nan 0.000 0.508 226 G N 2.193 111.086 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 226 G C 0.271 175.233 174.900 0.103 0.000 0.994 226 G CA 0.822 45.992 45.100 0.117 0.000 0.698 226 G HN 0.995 nan 8.290 nan 0.000 0.521 227 R N -0.939 119.635 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 0.000 0.000 0.260 227 R C -0.193 176.214 176.300 0.179 0.000 1.086 227 R CA -0.284 55.869 56.100 0.089 0.000 0.978 227 R CB 0.729 31.044 30.300 0.025 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.184 119.306 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 0.000 0.000 0.220 228 D C -0.174 176.242 176.300 0.193 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.351 41.224 40.800 0.122 0.000 0.981 228 D HN 0.451 nan 8.370 nan 0.000 0.500 229 T N -1.626 113.021 114.554 0.156 0.000 2.867 229 T HA 0.663 5.013 4.350 0.000 0.000 0.282 229 T C 0.235 175.127 174.700 0.321 0.000 1.000 229 T CA -0.673 61.545 62.100 0.196 0.000 1.042 229 T CB 1.913 70.843 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.533 117.438 115.700 0.341 0.000 2.745 230 S HA 0.943 5.413 4.470 0.000 0.000 0.306 230 S C -0.882 173.877 174.600 0.266 0.000 1.137 230 S CA -1.043 57.287 58.200 0.217 0.000 0.900 230 S CB 1.303 64.569 63.200 0.109 0.000 1.176 230 S HN 1.146 nan 8.310 nan 0.000 0.520 231 F N -1.812 118.001 119.950 -0.228 0.000 2.711 231 F HA 0.779 5.306 4.527 0.000 0.000 0.313 231 F C -1.011 174.595 175.800 -0.324 0.000 1.141 231 F CA -0.931 56.866 58.000 -0.339 0.000 0.941 231 F CB 1.393 40.027 39.000 -0.611 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.487 120.344 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.205 4.556 0.000 0.000 0.361 232 H C -1.948 173.323 175.328 -0.094 0.000 1.122 232 H CA -0.915 54.959 56.048 -0.289 0.000 1.217 232 H CB 2.099 31.739 29.762 -0.204 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.436 121.023 120.570 0.029 0.000 2.562 233 I HA 0.491 4.661 4.170 0.000 0.000 0.301 233 I C -1.189 175.023 176.117 0.158 0.000 1.003 233 I CA -0.838 60.526 61.300 0.107 0.000 1.127 233 I CB 2.088 40.267 38.000 0.298 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.191 126.693 120.400 0.170 0.000 2.427 234 D HA 0.460 5.100 4.640 0.000 0.000 0.226 234 D C -0.441 175.882 176.300 0.038 0.000 1.076 234 D CA 0.007 54.087 54.000 0.134 0.000 0.849 234 D CB 1.425 42.359 40.800 0.223 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.260 123.802 120.570 -0.046 0.000 2.269 235 I HA 0.109 4.279 4.170 0.000 0.000 0.293 235 I C 0.399 176.445 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.042 37.845 38.000 -0.189 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.814 126.453 118.700 -0.101 0.000 2.415 236 N HA 0.080 4.820 4.740 0.000 0.000 0.248 236 N C -1.648 173.829 175.510 -0.055 0.000 1.271 236 N CA -1.073 51.934 53.050 -0.072 0.000 0.913 236 N CB 0.518 38.958 38.487 -0.078 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.098 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.112 177.300 0.055 0.000 1.147 237 P CA 1.027 64.142 63.100 0.024 0.000 0.790 237 P CB 0.085 31.806 31.700 0.035 0.000 0.780 238 N N -0.970 117.764 118.700 0.055 0.000 2.461 238 N HA 0.008 4.748 4.740 0.000 0.000 0.188 238 N C 1.340 176.973 175.510 0.206 0.000 1.134 238 N CA 1.109 54.247 53.050 0.147 0.000 0.878 238 N CB -0.696 37.910 38.487 0.199 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.015 108.837 108.800 0.038 0.000 2.232 239 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 239 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 239 G C 0.037 174.691 174.900 -0.410 0.000 0.996 239 G CA 0.240 45.355 45.100 0.024 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.356 115.486 115.700 -0.950 0.000 2.562 240 S HA 0.626 5.096 4.470 0.000 0.000 0.281 240 S C 0.141 174.387 174.600 -0.590 0.000 1.333 240 S CA -0.186 57.185 58.200 -1.382 0.000 1.052 240 S CB 1.394 63.848 63.200 -1.245 0.000 0.884 240 S HN 0.658 nan 8.310 nan 0.000 0.506 241 I N 2.581 122.874 120.570 -0.462 0.000 2.362 241 I HA 0.300 4.470 4.170 0.000 0.000 0.289 241 I C -0.172 175.909 176.117 -0.061 0.000 0.994 241 I CA -0.394 60.810 61.300 -0.160 0.000 1.158 241 I CB 1.797 39.760 38.000 -0.063 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.079 119.650 114.554 0.028 0.000 2.770 242 T HA 0.171 4.521 4.350 0.000 0.000 0.283 242 T C -0.557 174.194 174.700 0.085 0.000 0.988 242 T CA -0.430 61.702 62.100 0.054 0.000 0.957 242 T CB 0.947 69.881 68.868 0.110 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.956 121.300 -0.159 0.000 2.216 243 W HA 0.224 4.885 4.660 0.000 0.000 0.326 243 W C -1.317 174.969 176.519 -0.388 0.000 1.319 243 W CA -0.759 56.496 57.345 -0.151 0.000 1.213 243 W CB 0.480 29.874 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.789 125.598 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 0.000 0.000 0.297 244 W C 0.693 176.771 176.519 -0.734 0.000 0.891 244 W CA -0.343 56.588 57.345 -0.690 0.000 2.000 244 W CB 0.331 29.324 29.460 -0.778 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.500 108.675 108.800 -1.042 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 -0.265 174.744 174.900 0.181 0.000 1.380 245 G CA -0.395 44.463 45.100 -0.403 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.479 122.573 122.820 0.387 0.000 2.351 246 A HA 0.489 4.809 4.320 0.000 0.000 0.257 246 A C 0.167 177.976 177.584 0.376 0.000 1.087 246 A CA -0.511 51.711 52.037 0.308 0.000 0.798 246 A CB 0.048 19.151 19.000 0.172 0.000 1.033 246 A HN 0.505 nan 8.150 nan 0.000 0.488 247 N N 0.980 119.778 118.700 0.164 0.000 2.483 247 N HA 0.235 4.975 4.740 0.000 0.000 0.264 247 N C -0.507 174.952 175.510 -0.084 0.000 1.197 247 N CA 0.174 53.233 53.050 0.014 0.000 0.927 247 N CB 0.438 38.894 38.487 -0.050 0.000 1.065 247 N HN 0.394 nan 8.380 nan 0.000 0.461 248 I N 1.767 122.208 120.570 -0.215 0.000 2.354 248 I HA 0.176 4.346 4.170 0.000 0.000 0.292 248 I C 0.565 176.539 176.117 -0.239 0.000 0.989 248 I CA -0.930 60.219 61.300 -0.253 0.000 1.188 248 I CB 0.901 38.688 38.000 -0.354 0.000 1.342 248 I HN 0.519 nan 8.210 nan 0.000 0.457 249 D N 5.476 125.763 120.400 -0.188 0.000 2.478 249 D HA 0.196 4.836 4.640 0.000 0.000 0.269 249 D C 1.203 177.411 176.300 -0.154 0.000 1.232 249 D CA -0.655 53.248 54.000 -0.162 0.000 1.059 249 D CB 0.768 41.492 40.800 -0.127 0.000 1.104 249 D HN 0.566 nan 8.370 nan 0.000 0.566 250 K N -1.004 119.319 120.400 -0.128 0.000 2.144 250 K HA -0.167 4.153 4.320 0.000 0.000 0.209 250 K C 0.201 176.741 176.600 -0.100 0.000 1.047 250 K CA 1.219 57.441 56.287 -0.109 0.000 0.927 250 K CB -1.303 31.144 32.500 -0.087 0.000 0.716 250 K HN 0.412 nan 8.250 nan 0.000 0.454 251 T N 4.330 118.826 114.554 -0.097 0.000 2.829 251 T HA 0.152 4.502 4.350 0.000 0.000 0.293 251 T C -2.438 172.204 174.700 -0.097 0.000 0.970 251 T CA -1.162 60.886 62.100 -0.086 0.000 1.168 251 T CB 0.968 69.787 68.868 -0.081 0.000 0.911 251 T HN 0.218 nan 8.240 nan 0.000 0.535 252 P HA 0.507 nan 4.420 nan 0.000 0.292 252 P C -0.757 176.518 177.300 -0.042 0.000 1.287 252 P CA -0.619 62.441 63.100 -0.067 0.000 0.800 252 P CB 0.527 32.199 31.700 -0.047 0.000 0.945 253 I N 1.844 122.397 120.570 -0.029 0.000 2.404 253 I HA 0.499 4.669 4.170 0.000 0.000 0.293 253 I C 0.563 176.756 176.117 0.128 0.000 0.992 253 I CA -1.076 60.241 61.300 0.029 0.000 1.149 253 I CB 1.673 39.642 38.000 -0.052 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.446 254 A N 4.180 127.077 122.820 0.127 0.000 2.546 254 A HA 0.426 4.746 4.320 0.000 0.000 0.243 254 A C 0.412 178.097 177.584 0.170 0.000 1.063 254 A CA 0.059 52.179 52.037 0.139 0.000 0.757 254 A CB -0.333 18.742 19.000 0.126 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.859 116.489 114.554 0.127 0.000 2.770 255 T HA 0.764 5.114 4.350 0.000 0.000 0.283 255 T C -0.302 174.497 174.700 0.165 0.000 0.988 255 T CA -0.949 61.203 62.100 0.087 0.000 0.957 255 T CB 1.157 69.982 68.868 -0.073 0.000 0.930 255 T HN 0.680 nan 8.240 nan 0.000 0.443 256 R N 1.471 122.055 120.500 0.141 0.000 2.808 256 R HA 0.916 5.256 4.340 0.000 0.000 0.272 256 R C -0.095 176.257 176.300 0.086 0.000 0.995 256 R CA -0.764 55.398 56.100 0.104 0.000 0.917 256 R CB 2.096 32.460 30.300 0.107 0.000 1.217 256 R HN 1.226 nan 8.270 nan 0.000 0.471 257 G N 0.931 109.795 108.800 0.106 0.000 2.347 257 G HA2 0.028 3.988 3.960 0.000 0.000 0.321 257 G HA3 0.028 3.988 3.960 0.000 0.000 0.321 257 G C -1.883 173.139 174.900 0.202 0.000 1.412 257 G CA -1.016 44.168 45.100 0.139 0.000 0.990 257 G HN 0.403 nan 8.290 nan 0.000 0.637 258 N N -0.736 118.026 118.700 0.104 0.000 2.296 258 N HA 0.731 5.471 4.740 0.000 0.000 0.294 258 N C -0.045 175.490 175.510 0.042 0.000 1.033 258 N CA 0.342 53.407 53.050 0.024 0.000 0.839 258 N CB 2.240 40.717 38.487 -0.017 0.000 1.395 258 N HN 1.059 nan 8.380 nan 0.000 0.479 259 G N -0.061 108.745 108.800 0.009 0.000 2.683 259 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 259 G C -0.911 174.004 174.900 0.024 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.877 116.573 115.700 -0.007 0.000 2.509 260 S HA 0.869 5.339 4.470 0.000 0.000 0.297 260 S C -0.648 173.933 174.600 -0.031 0.000 1.118 260 S CA -0.799 57.364 58.200 -0.062 0.000 1.074 260 S CB 1.352 64.462 63.200 -0.149 0.000 1.038 260 S HN 1.325 nan 8.310 nan 0.000 0.498 261 Y N -0.912 119.263 120.300 -0.208 0.000 2.638 261 Y HA 0.816 5.366 4.550 0.000 0.000 0.335 261 Y C -2.062 173.723 175.900 -0.191 0.000 1.155 261 Y CA -1.979 55.989 58.100 -0.220 0.000 1.046 261 Y CB 0.639 39.051 38.460 -0.080 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.371 122.369 119.950 0.081 0.000 2.422 262 F HA 0.540 5.067 4.527 0.000 0.000 0.333 262 F C 0.907 176.772 175.800 0.109 0.000 1.095 262 F CA -1.107 56.888 58.000 -0.007 0.000 1.038 262 F CB 1.440 40.446 39.000 0.010 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.759 121.461 120.570 0.220 0.000 2.296 263 I HA -0.072 4.098 4.170 0.000 0.000 0.242 263 I C 1.098 177.292 176.117 0.128 0.000 1.087 263 I CA 0.644 62.055 61.300 0.186 0.000 1.393 263 I CB -0.102 37.950 38.000 0.086 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.438 120.400 0.063 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 0.011 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543