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 2a5h_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRRYELFKDV SDADWNDWRW QVRNRIETVE ELKKYIPLTK EEEEGVAQCV DATA SEQUENCE KSLRXAITPY YLSLIDPNDP NDPVRKQAIP TALELNKAAA DLEDPLHEDT DATA SEQUENCE DSPVPGLTHR YPDRVLLLIT DXCSXYCRHC TRRRFAGQSD DSXPXERIDK DATA SEQUENCE AIDYIRNTPQ VRDVLLSGGD ALLVSDETLE YIIAKLREIP HVEIVRIGSR DATA SEQUENCE TPVVLPQRIT PELVNXLKKY HPVWLNTHFN HPNEITEEST RACQLLADAG DATA SEQUENCE VPLGNQSVLL RGVNDCVHVX KELVNKLVKI RVRPYYIYQC DLSLGLEHFR DATA SEQUENCE TPVSKGIEII EGLRGHTSGY CVPTFVVDAP GGGGKTPVXP NYVISQSHDK DATA SEQUENCE VILRNFEGVI TTYSEPINYT PGCNCDVCTG KKKVHKVGVA GLLNGEGXAL DATA SEQUENCE EPVGLERNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.561 175.510 0.086 0.000 1.280 3 N CA 0.000 53.123 53.050 0.121 0.000 0.885 3 N CB 0.000 38.580 38.487 0.156 0.000 1.341 4 R N 1.044 121.557 120.500 0.021 0.000 2.235 4 R HA -0.071 4.258 4.340 -0.020 0.000 0.213 4 R C 2.140 178.419 176.300 -0.036 0.000 1.059 4 R CA 1.104 57.210 56.100 0.009 0.000 0.997 4 R CB -0.049 30.259 30.300 0.013 0.000 0.884 4 R HN 0.535 nan 8.270 nan 0.000 0.462 5 R N -0.235 120.158 120.500 -0.179 0.000 2.127 5 R HA -0.172 4.156 4.340 -0.020 0.000 0.238 5 R C 1.006 177.057 176.300 -0.415 0.000 1.134 5 R CA 1.749 57.606 56.100 -0.404 0.000 0.975 5 R CB -0.677 28.956 30.300 -1.111 0.000 0.865 5 R HN 0.222 nan 8.270 nan 0.000 0.447 6 Y N 0.556 120.784 120.300 -0.119 0.000 2.395 6 Y HA 0.121 4.659 4.550 -0.020 0.000 0.293 6 Y C 1.874 177.747 175.900 -0.045 0.000 1.123 6 Y CA 1.014 59.062 58.100 -0.086 0.000 1.227 6 Y CB -0.074 38.336 38.460 -0.084 0.000 1.012 6 Y HN 0.162 nan 8.280 nan 0.000 0.552 7 E N 0.192 120.441 120.200 0.082 0.000 2.072 7 E HA -0.082 4.256 4.350 -0.020 0.000 0.190 7 E C 1.993 178.577 176.600 -0.027 0.000 0.982 7 E CA 1.048 57.466 56.400 0.031 0.000 0.803 7 E CB -0.271 29.441 29.700 0.019 0.000 0.755 7 E HN 0.369 nan 8.360 nan 0.000 0.453 8 L N -0.967 120.196 121.223 -0.100 0.000 2.162 8 L HA 0.068 4.396 4.340 -0.020 0.000 0.205 8 L C 0.345 176.891 176.870 -0.540 0.000 1.086 8 L CA 0.548 55.191 54.840 -0.329 0.000 0.778 8 L CB 0.164 41.914 42.059 -0.514 0.000 0.928 8 L HN 0.077 nan 8.230 nan 0.000 0.446 9 F N -0.579 119.408 119.950 0.061 0.000 2.542 9 F HA 0.266 4.782 4.527 -0.019 0.000 0.323 9 F C 1.292 177.100 175.800 0.013 0.000 1.411 9 F CA -0.566 57.489 58.000 0.091 0.000 1.124 9 F CB 0.226 39.295 39.000 0.116 0.000 1.331 9 F HN -0.210 nan 8.300 nan 0.000 0.560 10 K N 0.273 120.761 120.400 0.146 0.000 2.147 10 K HA -0.146 4.162 4.320 -0.020 0.000 0.205 10 K C 0.721 177.398 176.600 0.129 0.000 1.049 10 K CA 1.590 57.955 56.287 0.130 0.000 0.936 10 K CB 0.163 32.719 32.500 0.094 0.000 0.722 10 K HN 0.273 nan 8.250 nan 0.000 0.446 11 D N 0.310 120.796 120.400 0.143 0.000 2.340 11 D HA 0.040 4.668 4.640 -0.020 0.000 0.217 11 D C -0.648 175.719 176.300 0.111 0.000 1.081 11 D CA 0.137 54.209 54.000 0.120 0.000 0.842 11 D CB 0.678 41.554 40.800 0.125 0.000 0.934 11 D HN -0.090 nan 8.370 nan 0.000 0.511 12 V N 2.192 122.169 119.914 0.105 0.000 2.385 12 V HA 0.096 4.205 4.120 -0.020 0.000 0.269 12 V C 0.839 176.884 176.094 -0.081 0.000 1.043 12 V CA -0.751 61.548 62.300 -0.002 0.000 0.906 12 V CB 1.129 32.944 31.823 -0.014 0.000 0.995 12 V HN 0.134 nan 8.190 nan 0.000 0.467 13 S N 3.208 118.849 115.700 -0.098 0.000 2.576 13 S HA 0.034 4.492 4.470 -0.020 0.000 0.272 13 S C 0.863 175.414 174.600 -0.082 0.000 1.352 13 S CA -0.369 57.788 58.200 -0.071 0.000 1.021 13 S CB 0.610 63.771 63.200 -0.065 0.000 0.887 13 S HN 0.699 nan 8.310 nan 0.000 0.542 14 D N 1.712 122.100 120.400 -0.021 0.000 2.182 14 D HA -0.087 4.541 4.640 -0.020 0.000 0.201 14 D C 2.200 178.501 176.300 0.003 0.000 0.986 14 D CA 1.658 55.673 54.000 0.025 0.000 0.847 14 D CB -0.861 39.966 40.800 0.045 0.000 0.942 14 D HN 0.711 nan 8.370 nan 0.000 0.467 15 A N 1.487 124.282 122.820 -0.042 0.000 1.865 15 A HA -0.214 4.094 4.320 -0.020 0.000 0.217 15 A C 1.934 179.441 177.584 -0.127 0.000 1.191 15 A CA 1.823 53.826 52.037 -0.058 0.000 0.623 15 A CB -0.429 18.541 19.000 -0.049 0.000 0.826 15 A HN 0.024 nan 8.150 nan 0.000 0.444 16 D N -1.474 118.766 120.400 -0.268 0.000 2.097 16 D HA -0.158 4.470 4.640 -0.020 0.000 0.197 16 D C 1.745 177.641 176.300 -0.674 0.000 0.984 16 D CA 0.842 54.480 54.000 -0.603 0.000 0.826 16 D CB -0.505 39.646 40.800 -1.082 0.000 0.973 16 D HN 0.703 nan 8.370 nan 0.000 0.460 17 W N 1.840 122.699 121.300 -0.736 0.000 2.321 17 W HA -0.197 4.451 4.660 -0.019 0.000 0.306 17 W C 1.158 177.564 176.519 -0.188 0.000 1.217 17 W CA 1.049 58.095 57.345 -0.498 0.000 1.257 17 W CB -0.074 29.182 29.460 -0.339 0.000 1.145 17 W HN -0.016 nan 8.180 nan 0.000 0.509 18 N N 0.587 119.266 118.700 -0.036 0.000 2.467 18 N HA -0.079 4.650 4.740 -0.020 0.000 0.184 18 N C -0.431 175.060 175.510 -0.031 0.000 1.106 18 N CA 0.877 53.908 53.050 -0.032 0.000 0.892 18 N CB -0.507 38.004 38.487 0.041 0.000 0.969 18 N HN 0.051 nan 8.380 nan 0.000 0.454 19 D N 1.006 121.382 120.400 -0.040 0.000 2.316 19 D HA -0.020 4.609 4.640 -0.020 0.000 0.245 19 D C 1.464 177.782 176.300 0.030 0.000 1.171 19 D CA -0.688 53.309 54.000 -0.004 0.000 0.856 19 D CB 0.420 41.208 40.800 -0.020 0.000 1.090 19 D HN 0.225 nan 8.370 nan 0.000 0.476 20 W N 5.111 126.384 121.300 -0.044 0.000 2.425 20 W HA -0.093 4.556 4.660 -0.019 0.000 0.277 20 W C 0.815 177.306 176.519 -0.046 0.000 1.231 20 W CA 0.051 57.352 57.345 -0.073 0.000 1.248 20 W CB -0.432 28.971 29.460 -0.095 0.000 1.117 20 W HN 0.348 nan 8.180 nan 0.000 0.568 21 R N -0.330 119.719 120.500 -0.752 0.000 2.093 21 R HA -0.117 4.211 4.340 -0.020 0.000 0.224 21 R C 2.045 178.183 176.300 -0.270 0.000 1.101 21 R CA 1.868 57.550 56.100 -0.697 0.000 0.979 21 R CB -1.132 28.672 30.300 -0.825 0.000 0.877 21 R HN 0.219 nan 8.270 nan 0.000 0.441 22 W N 2.517 123.643 121.300 -0.290 0.000 2.335 22 W HA -0.238 4.410 4.660 -0.020 0.000 0.311 22 W C 2.141 178.547 176.519 -0.188 0.000 1.213 22 W CA 1.411 58.641 57.345 -0.192 0.000 1.274 22 W CB 0.005 29.376 29.460 -0.148 0.000 1.148 22 W HN 0.002 nan 8.180 nan 0.000 0.498 23 Q N -0.113 119.713 119.800 0.044 0.000 2.061 23 Q HA -0.202 4.126 4.340 -0.020 0.000 0.204 23 Q C 2.226 178.068 176.000 -0.263 0.000 0.984 23 Q CA 2.145 57.864 55.803 -0.140 0.000 0.846 23 Q CB -1.241 27.455 28.738 -0.070 0.000 0.902 23 Q HN 0.335 nan 8.270 nan 0.000 0.421 24 V N 1.131 120.953 119.914 -0.153 0.000 2.343 24 V HA -0.239 3.870 4.120 -0.020 0.000 0.247 24 V C 2.404 178.375 176.094 -0.205 0.000 1.051 24 V CA 1.642 63.865 62.300 -0.127 0.000 1.036 24 V CB -0.500 31.320 31.823 -0.005 0.000 0.654 24 V HN 0.310 nan 8.190 nan 0.000 0.451 25 R N 0.292 120.620 120.500 -0.286 0.000 2.120 25 R HA -0.069 4.259 4.340 -0.020 0.000 0.234 25 R C 1.234 177.315 176.300 -0.365 0.000 1.123 25 R CA 1.141 57.062 56.100 -0.299 0.000 0.975 25 R CB -0.196 29.910 30.300 -0.323 0.000 0.866 25 R HN 0.543 nan 8.270 nan 0.000 0.446 26 N N 0.848 119.214 118.700 -0.558 0.000 2.321 26 N HA 0.056 4.784 4.740 -0.020 0.000 0.242 26 N C -0.549 174.750 175.510 -0.351 0.000 1.141 26 N CA -0.081 52.631 53.050 -0.564 0.000 0.864 26 N CB 0.633 38.469 38.487 -1.085 0.000 1.100 26 N HN 0.074 nan 8.380 nan 0.000 0.510 27 R N 0.727 121.085 120.500 -0.236 0.000 2.538 27 R HA 0.078 4.406 4.340 -0.020 0.000 0.282 27 R C 0.031 176.303 176.300 -0.048 0.000 1.009 27 R CA 0.092 56.119 56.100 -0.122 0.000 1.063 27 R CB 0.560 30.812 30.300 -0.081 0.000 0.945 27 R HN 0.018 nan 8.270 nan 0.000 0.414 28 I N 2.988 123.562 120.570 0.006 0.000 2.452 28 I HA -0.038 4.120 4.170 -0.020 0.000 0.287 28 I C 1.106 177.268 176.117 0.075 0.000 1.079 28 I CA 1.021 62.365 61.300 0.074 0.000 1.387 28 I CB 0.766 38.839 38.000 0.121 0.000 1.404 28 I HN 0.670 nan 8.210 nan 0.000 0.522 29 E N 2.402 122.644 120.200 0.071 0.000 2.603 29 E HA 0.079 4.418 4.350 -0.020 0.000 0.224 29 E C 0.050 176.684 176.600 0.057 0.000 0.896 29 E CA 0.084 56.521 56.400 0.063 0.000 1.224 29 E CB 0.819 30.545 29.700 0.044 0.000 1.206 29 E HN 0.770 nan 8.360 nan 0.000 0.576 30 T N -2.846 111.746 114.554 0.063 0.000 2.926 30 T HA 0.296 4.634 4.350 -0.020 0.000 0.289 30 T C 0.921 175.658 174.700 0.061 0.000 1.054 30 T CA -0.703 61.427 62.100 0.051 0.000 1.015 30 T CB 1.819 70.711 68.868 0.040 0.000 1.167 30 T HN -0.172 nan 8.240 nan 0.000 0.526 31 V N 1.222 121.164 119.914 0.046 0.000 2.358 31 V HA -0.110 3.998 4.120 -0.020 0.000 0.246 31 V C 2.669 178.788 176.094 0.041 0.000 1.047 31 V CA 2.355 64.682 62.300 0.044 0.000 1.035 31 V CB -0.833 31.008 31.823 0.030 0.000 0.658 31 V HN 0.962 nan 8.190 nan 0.000 0.452 32 E N -0.803 119.415 120.200 0.030 0.000 2.106 32 E HA -0.248 4.091 4.350 -0.020 0.000 0.192 32 E C 2.047 178.657 176.600 0.017 0.000 0.984 32 E CA 1.135 57.544 56.400 0.014 0.000 0.806 32 E CB -0.586 29.118 29.700 0.006 0.000 0.750 32 E HN 0.552 nan 8.360 nan 0.000 0.458 33 E N 1.323 121.558 120.200 0.058 0.000 2.051 33 E HA -0.138 4.201 4.350 -0.020 0.000 0.192 33 E C 2.134 178.835 176.600 0.169 0.000 0.991 33 E CA 0.635 57.105 56.400 0.116 0.000 0.799 33 E CB -0.389 29.409 29.700 0.163 0.000 0.748 33 E HN 0.288 nan 8.360 nan 0.000 0.449 34 L N 1.297 122.620 121.223 0.167 0.000 2.083 34 L HA -0.108 4.220 4.340 -0.020 0.000 0.209 34 L C 2.037 178.986 176.870 0.131 0.000 1.083 34 L CA 1.773 56.738 54.840 0.207 0.000 0.752 34 L CB -0.266 41.878 42.059 0.143 0.000 0.899 34 L HN -0.027 nan 8.230 nan 0.000 0.433 35 K N -0.026 120.401 120.400 0.044 0.000 2.362 35 K HA -0.147 4.161 4.320 -0.020 0.000 0.200 35 K C 1.641 178.198 176.600 -0.073 0.000 1.046 35 K CA 1.276 57.561 56.287 -0.003 0.000 0.952 35 K CB -0.028 32.467 32.500 -0.010 0.000 0.753 35 K HN 0.545 nan 8.250 nan 0.000 0.466 36 K N -0.914 119.379 120.400 -0.177 0.000 2.426 36 K HA -0.034 4.274 4.320 -0.020 0.000 0.193 36 K C 0.795 177.077 176.600 -0.530 0.000 1.028 36 K CA 0.724 56.792 56.287 -0.365 0.000 1.047 36 K CB 0.159 32.383 32.500 -0.459 0.000 0.821 36 K HN 0.098 nan 8.250 nan 0.000 0.513 37 Y N 1.948 122.225 120.300 -0.038 0.000 2.539 37 Y HA 0.326 4.864 4.550 -0.019 0.000 0.284 37 Y C 1.248 177.119 175.900 -0.048 0.000 1.134 37 Y CA -0.632 57.424 58.100 -0.075 0.000 1.251 37 Y CB 0.675 39.092 38.460 -0.071 0.000 1.260 37 Y HN 0.017 nan 8.280 nan 0.000 0.528 38 I N -0.859 119.781 120.570 0.118 0.000 2.607 38 I HA 0.512 4.670 4.170 -0.020 0.000 0.290 38 I C -3.121 173.019 176.117 0.039 0.000 1.129 38 I CA -2.363 58.977 61.300 0.067 0.000 1.042 38 I CB 2.660 40.704 38.000 0.074 0.000 1.242 38 I HN -0.231 nan 8.210 nan 0.000 0.421 39 P HA 0.386 nan 4.420 nan 0.000 0.275 39 P C -1.032 176.279 177.300 0.018 0.000 1.228 39 P CA -0.153 62.953 63.100 0.011 0.000 0.786 39 P CB 1.598 33.300 31.700 0.003 0.000 0.927 40 L N 1.496 122.729 121.223 0.017 0.000 2.330 40 L HA 0.479 4.807 4.340 -0.020 0.000 0.271 40 L C 1.201 178.079 176.870 0.014 0.000 1.013 40 L CA -0.854 53.999 54.840 0.021 0.000 0.816 40 L CB 1.740 43.814 42.059 0.026 0.000 1.287 40 L HN 0.387 nan 8.230 nan 0.000 0.435 41 T N -2.323 112.239 114.554 0.014 0.000 2.899 41 T HA 0.179 4.518 4.350 -0.020 0.000 0.295 41 T C 1.006 175.710 174.700 0.006 0.000 1.033 41 T CA -0.779 61.326 62.100 0.008 0.000 1.084 41 T CB 1.284 70.156 68.868 0.007 0.000 0.979 41 T HN 0.421 nan 8.240 nan 0.000 0.532 42 K N 1.266 121.666 120.400 0.001 0.000 2.107 42 K HA -0.153 4.155 4.320 -0.020 0.000 0.211 42 K C 2.230 178.827 176.600 -0.004 0.000 1.049 42 K CA 1.810 58.096 56.287 -0.002 0.000 0.927 42 K CB -0.424 32.073 32.500 -0.005 0.000 0.714 42 K HN 0.807 nan 8.250 nan 0.000 0.452 43 E N 0.591 120.786 120.200 -0.008 0.000 2.204 43 E HA -0.151 4.187 4.350 -0.020 0.000 0.194 43 E C 1.659 178.255 176.600 -0.007 0.000 0.989 43 E CA 0.949 57.339 56.400 -0.017 0.000 0.824 43 E CB -0.284 29.398 29.700 -0.029 0.000 0.756 43 E HN 0.513 nan 8.360 nan 0.000 0.477 44 E N 0.949 121.153 120.200 0.007 0.000 2.158 44 E HA -0.076 4.262 4.350 -0.020 0.000 0.191 44 E C 1.888 178.501 176.600 0.023 0.000 0.982 44 E CA 0.633 57.046 56.400 0.022 0.000 0.823 44 E CB 0.043 29.764 29.700 0.034 0.000 0.766 44 E HN 0.402 nan 8.360 nan 0.000 0.468 45 E N 0.766 120.975 120.200 0.015 0.000 2.107 45 E HA -0.157 4.181 4.350 -0.020 0.000 0.191 45 E C 1.857 178.463 176.600 0.009 0.000 0.982 45 E CA 0.626 57.035 56.400 0.014 0.000 0.809 45 E CB 0.093 29.799 29.700 0.010 0.000 0.756 45 E HN 0.104 nan 8.360 nan 0.000 0.459 46 E N 0.493 120.695 120.200 0.003 0.000 2.031 46 E HA -0.117 4.221 4.350 -0.020 0.000 0.193 46 E C 2.227 178.827 176.600 0.001 0.000 0.994 46 E CA 1.352 57.751 56.400 -0.002 0.000 0.800 46 E CB -0.720 28.974 29.700 -0.010 0.000 0.752 46 E HN 0.355 nan 8.360 nan 0.000 0.447 47 G N 0.807 109.608 108.800 0.003 0.000 2.511 47 G HA2 -0.119 3.829 3.960 -0.020 0.000 0.217 47 G HA3 -0.119 3.829 3.960 -0.020 0.000 0.217 47 G C 1.696 176.609 174.900 0.023 0.000 1.133 47 G CA 0.945 46.050 45.100 0.009 0.000 0.792 47 G HN 0.298 nan 8.290 nan 0.000 0.539 48 V N -1.155 118.776 119.914 0.028 0.000 2.591 48 V HA 0.262 4.370 4.120 -0.020 0.000 0.249 48 V C 2.768 178.875 176.094 0.022 0.000 1.053 48 V CA 1.669 63.989 62.300 0.034 0.000 1.068 48 V CB -0.460 31.390 31.823 0.045 0.000 0.689 48 V HN 0.296 nan 8.190 nan 0.000 0.462 49 A N 0.084 122.913 122.820 0.015 0.000 1.933 49 A HA -0.138 4.170 4.320 -0.020 0.000 0.218 49 A C 2.058 179.644 177.584 0.004 0.000 1.175 49 A CA 1.708 53.750 52.037 0.008 0.000 0.628 49 A CB -0.511 18.492 19.000 0.006 0.000 0.814 49 A HN 0.720 nan 8.150 nan 0.000 0.444 50 Q N -1.030 118.773 119.800 0.004 0.000 2.242 50 Q HA 0.136 4.464 4.340 -0.020 0.000 0.246 50 Q C 0.996 176.997 176.000 0.002 0.000 0.883 50 Q CA -0.307 55.497 55.803 0.001 0.000 0.984 50 Q CB -0.101 28.636 28.738 -0.001 0.000 1.096 50 Q HN 0.681 nan 8.270 nan 0.000 0.452 51 C N 0.255 119.556 119.300 0.001 0.000 2.440 51 C HA -0.087 4.361 4.460 -0.020 0.000 0.278 51 C C 1.861 176.837 174.990 -0.023 0.000 1.295 51 C CA 0.740 59.755 59.018 -0.005 0.000 1.738 51 C CB -0.501 27.235 27.740 -0.005 0.000 1.987 51 C HN 0.502 nan 8.230 nan 0.000 0.492 52 V N -0.695 119.205 119.914 -0.024 0.000 3.102 52 V HA 0.272 4.381 4.120 -0.020 0.000 0.371 52 V C 0.354 176.434 176.094 -0.023 0.000 1.414 52 V CA 0.923 63.204 62.300 -0.031 0.000 1.565 52 V CB -1.568 30.239 31.823 -0.027 0.000 1.273 52 V HN 0.637 nan 8.190 nan 0.000 0.478 53 K N -0.678 119.711 120.400 -0.019 0.000 2.524 53 K HA 0.266 4.574 4.320 -0.020 0.000 0.181 53 K C 0.189 176.787 176.600 -0.004 0.000 1.665 53 K CA 0.320 56.601 56.287 -0.010 0.000 1.037 53 K CB 0.776 33.274 32.500 -0.004 0.000 1.476 53 K HN 0.474 nan 8.250 nan 0.000 0.583 54 S N -0.035 115.658 115.700 -0.012 0.000 2.929 54 S HA 0.446 4.904 4.470 -0.020 0.000 0.311 54 S C -1.911 172.666 174.600 -0.037 0.000 1.213 54 S CA -0.683 57.515 58.200 -0.003 0.000 0.908 54 S CB 0.705 63.919 63.200 0.023 0.000 1.287 54 S HN 0.111 nan 8.310 nan 0.000 0.594 55 L N 3.853 125.056 121.223 -0.034 0.000 2.455 55 L HA 0.362 4.691 4.340 -0.020 0.000 0.272 55 L C 0.984 177.779 176.870 -0.124 0.000 1.174 55 L CA 0.207 54.988 54.840 -0.098 0.000 0.869 55 L CB 0.087 42.122 42.059 -0.040 0.000 1.130 55 L HN 0.728 nan 8.230 nan 0.000 0.474 59 I N 2.229 122.831 120.570 0.053 0.000 2.500 59 I HA 0.369 4.527 4.170 -0.020 0.000 0.286 59 I C 0.642 176.770 176.117 0.019 0.000 1.063 59 I CA -0.636 60.702 61.300 0.063 0.000 1.062 59 I CB 2.398 40.474 38.000 0.127 0.000 1.223 59 I HN 0.777 nan 8.210 nan 0.000 0.435 60 T N 2.474 117.028 114.554 -0.000 0.000 2.946 60 T HA 0.104 4.442 4.350 -0.020 0.000 0.311 60 T C -1.884 172.800 174.700 -0.026 0.000 1.063 60 T CA -0.978 61.096 62.100 -0.044 0.000 1.139 60 T CB 0.610 69.467 68.868 -0.017 0.000 0.994 60 T HN 0.324 nan 8.240 nan 0.000 0.547 61 P HA -0.151 nan 4.420 nan 0.000 0.217 61 P C 1.192 178.475 177.300 -0.030 0.000 1.151 61 P CA 1.055 64.009 63.100 -0.243 0.000 0.849 61 P CB -0.183 31.082 31.700 -0.725 0.000 0.787 62 Y N -1.283 118.859 120.300 -0.263 0.000 2.097 62 Y HA -0.302 4.237 4.550 -0.018 0.000 0.282 62 Y C 2.430 178.425 175.900 0.159 0.000 1.152 62 Y CA 1.634 59.689 58.100 -0.074 0.000 1.136 62 Y CB -1.089 37.224 38.460 -0.245 0.000 0.975 62 Y HN -0.125 nan 8.280 nan 0.000 0.498 63 Y N -0.045 120.189 120.300 -0.110 0.000 2.242 63 Y HA -0.199 4.339 4.550 -0.019 0.000 0.291 63 Y C 2.276 178.117 175.900 -0.100 0.000 1.137 63 Y CA 1.439 59.445 58.100 -0.156 0.000 1.181 63 Y CB -0.704 37.748 38.460 -0.014 0.000 0.989 63 Y HN 0.308 nan 8.280 nan 0.000 0.527 64 L N 0.070 121.314 121.223 0.036 0.000 2.081 64 L HA -0.243 4.085 4.340 -0.020 0.000 0.212 64 L C 2.616 179.487 176.870 0.002 0.000 1.080 64 L CA 2.333 57.190 54.840 0.028 0.000 0.754 64 L CB -0.987 41.151 42.059 0.131 0.000 0.893 64 L HN 0.394 nan 8.230 nan 0.000 0.433 65 S N -1.781 113.950 115.700 0.052 0.000 2.515 65 S HA -0.071 4.387 4.470 -0.020 0.000 0.231 65 S C 1.724 176.270 174.600 -0.091 0.000 0.987 65 S CA 0.723 58.957 58.200 0.056 0.000 0.936 65 S CB -0.626 62.694 63.200 0.201 0.000 0.766 65 S HN 0.515 nan 8.310 nan 0.000 0.528 66 L N 0.403 121.488 121.223 -0.231 0.000 2.558 66 L HA 0.399 4.728 4.340 -0.020 0.000 0.225 66 L C 0.485 177.242 176.870 -0.188 0.000 1.128 66 L CA 0.027 54.727 54.840 -0.234 0.000 0.868 66 L CB -0.297 41.551 42.059 -0.352 0.000 1.006 66 L HN 0.285 nan 8.230 nan 0.000 0.454 67 I N 1.005 121.470 120.570 -0.174 0.000 2.471 67 I HA -0.032 4.126 4.170 -0.020 0.000 0.286 67 I C 0.302 176.382 176.117 -0.062 0.000 1.079 67 I CA -0.075 61.152 61.300 -0.122 0.000 1.398 67 I CB 0.579 38.524 38.000 -0.091 0.000 1.403 67 I HN -0.041 nan 8.210 nan 0.000 0.530 68 D N 10.059 130.430 120.400 -0.049 0.000 2.338 68 D HA 0.106 4.735 4.640 -0.020 0.000 0.255 68 D C -1.429 174.862 176.300 -0.014 0.000 1.237 68 D CA -2.201 51.786 54.000 -0.022 0.000 0.883 68 D CB 1.234 42.025 40.800 -0.015 0.000 1.087 68 D HN 0.256 nan 8.370 nan 0.000 0.485 69 P HA -0.048 nan 4.420 nan 0.000 0.229 69 P C 0.360 177.662 177.300 0.003 0.000 1.160 69 P CA 0.470 63.571 63.100 0.003 0.000 0.777 69 P CB 0.499 32.204 31.700 0.008 0.000 0.814 70 N N -0.002 118.699 118.700 0.002 0.000 2.280 70 N HA 0.003 4.731 4.740 -0.020 0.000 0.192 70 N C -0.101 175.410 175.510 0.003 0.000 1.109 70 N CA 0.338 53.390 53.050 0.003 0.000 0.855 70 N CB 0.140 38.630 38.487 0.004 0.000 0.974 70 N HN 0.173 nan 8.380 nan 0.000 0.482 71 D N 1.031 121.431 120.400 0.001 0.000 2.441 71 D HA 0.224 4.853 4.640 -0.020 0.000 0.231 71 D C -1.678 174.622 176.300 0.001 0.000 1.073 71 D CA -2.179 51.822 54.000 0.001 0.000 0.850 71 D CB 1.759 42.558 40.800 -0.002 0.000 1.062 71 D HN -0.080 nan 8.370 nan 0.000 0.524 72 P HA -0.059 nan 4.420 nan 0.000 0.225 72 P C 0.039 177.345 177.300 0.010 0.000 1.148 72 P CA 0.636 63.741 63.100 0.008 0.000 0.779 72 P CB 0.354 32.059 31.700 0.008 0.000 0.780 73 N N -0.409 118.296 118.700 0.008 0.000 2.251 73 N HA 0.008 4.736 4.740 -0.020 0.000 0.217 73 N C 0.153 175.661 175.510 -0.003 0.000 1.124 73 N CA -0.068 52.989 53.050 0.011 0.000 0.843 73 N CB -0.546 37.951 38.487 0.016 0.000 1.024 73 N HN 0.205 nan 8.380 nan 0.000 0.501 74 D N 1.924 122.314 120.400 -0.017 0.000 2.531 74 D HA -0.037 4.591 4.640 -0.020 0.000 0.239 74 D C -1.360 174.896 176.300 -0.073 0.000 1.144 74 D CA -0.925 53.042 54.000 -0.055 0.000 0.869 74 D CB 1.673 42.443 40.800 -0.051 0.000 1.160 74 D HN 0.113 nan 8.370 nan 0.000 0.484 75 P HA -0.077 nan 4.420 nan 0.000 0.225 75 P C 1.529 178.769 177.300 -0.101 0.000 1.156 75 P CA 0.221 63.214 63.100 -0.178 0.000 0.787 75 P CB 0.460 31.831 31.700 -0.550 0.000 0.802 76 V N 1.633 121.459 119.914 -0.147 0.000 2.407 76 V HA -0.179 3.930 4.120 -0.020 0.000 0.245 76 V C 2.801 178.865 176.094 -0.050 0.000 1.041 76 V CA 2.061 64.272 62.300 -0.148 0.000 1.040 76 V CB -1.078 30.525 31.823 -0.366 0.000 0.671 76 V HN 0.153 nan 8.190 nan 0.000 0.455 77 R N 0.847 121.328 120.500 -0.032 0.000 2.148 77 R HA -0.069 4.259 4.340 -0.020 0.000 0.227 77 R C 2.045 178.417 176.300 0.120 0.000 1.103 77 R CA 1.141 57.263 56.100 0.037 0.000 0.983 77 R CB -0.552 29.763 30.300 0.025 0.000 0.874 77 R HN 0.335 nan 8.270 nan 0.000 0.451 78 K N 0.976 121.460 120.400 0.140 0.000 2.147 78 K HA -0.142 4.166 4.320 -0.020 0.000 0.205 78 K C 2.062 178.885 176.600 0.372 0.000 1.049 78 K CA 1.734 58.175 56.287 0.257 0.000 0.936 78 K CB -0.012 32.648 32.500 0.266 0.000 0.722 78 K HN 0.402 nan 8.250 nan 0.000 0.446 79 Q N -0.838 119.133 119.800 0.284 0.000 2.331 79 Q HA 0.032 4.360 4.340 -0.020 0.000 0.203 79 Q C 1.713 177.886 176.000 0.288 0.000 0.944 79 Q CA 0.831 56.819 55.803 0.309 0.000 0.892 79 Q CB 0.401 29.330 28.738 0.320 0.000 0.983 79 Q HN 0.283 nan 8.270 nan 0.000 0.482 80 A N 0.271 123.254 122.820 0.270 0.000 1.963 80 A HA 0.211 4.520 4.320 -0.020 0.000 0.207 80 A C 0.884 178.583 177.584 0.192 0.000 1.243 80 A CA 0.062 52.249 52.037 0.249 0.000 0.728 80 A CB 0.496 19.644 19.000 0.247 0.000 0.895 80 A HN 0.147 nan 8.150 nan 0.000 0.467 81 I N 1.704 122.379 120.570 0.174 0.000 2.339 81 I HA 0.298 4.457 4.170 -0.020 0.000 0.290 81 I C -2.618 173.593 176.117 0.157 0.000 0.994 81 I CA -2.367 59.019 61.300 0.143 0.000 1.191 81 I CB 1.802 39.868 38.000 0.110 0.000 1.343 81 I HN 0.032 nan 8.210 nan 0.000 0.458 82 P HA 0.083 nan 4.420 nan 0.000 0.269 82 P C -0.432 176.925 177.300 0.095 0.000 1.209 82 P CA -0.063 63.117 63.100 0.133 0.000 0.776 82 P CB 0.558 32.316 31.700 0.098 0.000 0.876 83 T N -2.052 112.550 114.554 0.080 0.000 2.916 83 T HA 0.614 4.952 4.350 -0.020 0.000 0.292 83 T C 1.059 175.734 174.700 -0.042 0.000 1.055 83 T CA -0.470 61.632 62.100 0.004 0.000 1.009 83 T CB 1.581 70.426 68.868 -0.039 0.000 1.118 83 T HN 0.209 nan 8.240 nan 0.000 0.497 84 A N 0.864 123.646 122.820 -0.063 0.000 2.070 84 A HA 0.100 4.409 4.320 -0.020 0.000 0.220 84 A C 2.155 179.660 177.584 -0.133 0.000 1.159 84 A CA 1.037 53.031 52.037 -0.073 0.000 0.656 84 A CB -1.104 17.863 19.000 -0.055 0.000 0.800 84 A HN 0.849 nan 8.150 nan 0.000 0.453 85 L N -0.667 120.400 121.223 -0.260 0.000 2.265 85 L HA -0.187 4.142 4.340 -0.020 0.000 0.215 85 L C 2.146 178.790 176.870 -0.377 0.000 1.117 85 L CA 1.230 55.807 54.840 -0.437 0.000 0.782 85 L CB -0.647 40.897 42.059 -0.858 0.000 0.914 85 L HN 0.478 nan 8.230 nan 0.000 0.441 86 E N 0.020 120.095 120.200 -0.208 0.000 2.401 86 E HA -0.173 4.165 4.350 -0.020 0.000 0.199 86 E C 1.575 178.198 176.600 0.038 0.000 1.023 86 E CA 0.586 57.017 56.400 0.050 0.000 0.859 86 E CB 0.056 29.837 29.700 0.136 0.000 0.780 86 E HN 0.327 nan 8.360 nan 0.000 0.523 87 L N 0.489 121.704 121.223 -0.014 0.000 2.592 87 L HA 0.060 4.389 4.340 -0.020 0.000 0.227 87 L C -0.062 176.807 176.870 -0.001 0.000 1.127 87 L CA 0.664 55.503 54.840 -0.002 0.000 0.884 87 L CB -0.305 41.746 42.059 -0.013 0.000 1.065 87 L HN -0.053 nan 8.230 nan 0.000 0.457 88 N N 0.363 119.058 118.700 -0.008 0.000 2.437 88 N HA 0.185 4.913 4.740 -0.020 0.000 0.243 88 N C -0.268 175.262 175.510 0.033 0.000 1.041 88 N CA -0.253 52.798 53.050 0.001 0.000 0.940 88 N CB 0.696 39.170 38.487 -0.020 0.000 1.133 88 N HN -0.010 nan 8.380 nan 0.000 0.506 89 K N 1.887 122.305 120.400 0.030 0.000 2.258 89 K HA 0.393 4.701 4.320 -0.020 0.000 0.284 89 K C -0.202 176.421 176.600 0.037 0.000 1.051 89 K CA -0.383 55.928 56.287 0.039 0.000 0.923 89 K CB 1.119 33.638 32.500 0.031 0.000 1.046 89 K HN 0.483 nan 8.250 nan 0.000 0.474 90 A N 2.207 125.055 122.820 0.047 0.000 2.304 90 A HA 0.473 4.782 4.320 -0.020 0.000 0.271 90 A C 1.181 178.785 177.584 0.033 0.000 1.091 90 A CA 0.128 52.189 52.037 0.041 0.000 0.812 90 A CB 0.639 19.669 19.000 0.050 0.000 1.056 90 A HN 0.872 nan 8.150 nan 0.000 0.489 91 A N 0.794 123.630 122.820 0.027 0.000 1.978 91 A HA 0.120 4.428 4.320 -0.020 0.000 0.220 91 A C 2.074 179.672 177.584 0.025 0.000 1.170 91 A CA 2.319 54.370 52.037 0.023 0.000 0.636 91 A CB -0.754 18.258 19.000 0.019 0.000 0.810 91 A HN 1.675 nan 8.150 nan 0.000 0.448 92 A N -0.650 122.187 122.820 0.028 0.000 2.208 92 A HA 0.183 4.491 4.320 -0.020 0.000 0.209 92 A C 0.248 177.851 177.584 0.032 0.000 1.161 92 A CA 0.126 52.179 52.037 0.028 0.000 0.782 92 A CB -0.223 18.794 19.000 0.028 0.000 0.816 92 A HN 0.395 nan 8.150 nan 0.000 0.477 93 D N -0.220 120.202 120.400 0.038 0.000 2.399 93 D HA 0.475 5.103 4.640 -0.020 0.000 0.241 93 D C -0.342 175.981 176.300 0.038 0.000 1.133 93 D CA 0.792 54.818 54.000 0.043 0.000 0.890 93 D CB 0.803 41.633 40.800 0.050 0.000 1.201 93 D HN 0.210 nan 8.370 nan 0.000 0.432 94 L N 1.067 122.314 121.223 0.040 0.000 2.409 94 L HA 0.242 4.570 4.340 -0.020 0.000 0.262 94 L C 1.410 178.302 176.870 0.037 0.000 0.992 94 L CA -0.718 54.146 54.840 0.039 0.000 0.817 94 L CB 2.333 44.421 42.059 0.049 0.000 1.350 94 L HN 0.367 nan 8.230 nan 0.000 0.411 95 E N 0.701 120.919 120.200 0.030 0.000 2.051 95 E HA -0.218 4.121 4.350 -0.020 0.000 0.192 95 E C 0.097 176.712 176.600 0.025 0.000 0.991 95 E CA 1.501 57.916 56.400 0.024 0.000 0.799 95 E CB 0.327 30.035 29.700 0.013 0.000 0.748 95 E HN 0.590 nan 8.360 nan 0.000 0.449 96 D N -0.533 119.883 120.400 0.026 0.000 2.517 96 D HA 0.129 4.757 4.640 -0.020 0.000 0.301 96 D C -1.937 174.417 176.300 0.090 0.000 1.202 96 D CA -2.130 51.888 54.000 0.030 0.000 0.910 96 D CB 1.126 41.921 40.800 -0.009 0.000 1.021 96 D HN 0.030 nan 8.370 nan 0.000 0.499 97 P HA -0.094 nan 4.420 nan 0.000 0.220 97 P C 1.146 178.470 177.300 0.040 0.000 1.148 97 P CA 0.658 63.793 63.100 0.058 0.000 0.803 97 P CB 0.409 32.121 31.700 0.019 0.000 0.782 98 L N -2.288 118.956 121.223 0.035 0.000 2.628 98 L HA 0.223 4.552 4.340 -0.020 0.000 0.229 98 L C 0.339 177.243 176.870 0.057 0.000 1.137 98 L CA -0.184 54.648 54.840 -0.014 0.000 0.909 98 L CB -1.264 40.767 42.059 -0.048 0.000 1.137 98 L HN 0.002 nan 8.230 nan 0.000 0.470 99 H N -0.107 118.919 119.070 -0.073 0.000 2.822 99 H HA -0.210 4.334 4.556 -0.020 0.000 0.295 99 H C 1.448 176.721 175.328 -0.092 0.000 1.151 99 H CA 0.823 56.825 56.048 -0.077 0.000 1.151 99 H CB -1.682 28.034 29.762 -0.077 0.000 1.343 99 H HN 0.466 nan 8.280 nan 0.000 0.382 100 E N -0.251 119.947 120.200 -0.004 0.000 2.160 100 E HA -0.155 4.183 4.350 -0.020 0.000 0.195 100 E C 1.257 177.799 176.600 -0.096 0.000 0.991 100 E CA 1.381 57.741 56.400 -0.067 0.000 0.810 100 E CB 0.078 29.721 29.700 -0.096 0.000 0.742 100 E HN 0.533 nan 8.360 nan 0.000 0.466 101 D N -0.962 119.377 120.400 -0.101 0.000 2.354 101 D HA 0.001 4.629 4.640 -0.020 0.000 0.209 101 D C 1.439 177.668 176.300 -0.119 0.000 1.015 101 D CA 0.650 54.581 54.000 -0.115 0.000 0.867 101 D CB 0.221 40.958 40.800 -0.105 0.000 0.933 101 D HN 0.059 nan 8.370 nan 0.000 0.520 102 T N 0.355 114.829 114.554 -0.134 0.000 2.939 102 T HA -0.031 4.307 4.350 -0.020 0.000 0.254 102 T C 0.644 175.291 174.700 -0.088 0.000 1.041 102 T CA 0.470 62.484 62.100 -0.142 0.000 1.142 102 T CB 0.098 68.808 68.868 -0.264 0.000 0.874 102 T HN -0.031 nan 8.240 nan 0.000 0.452 103 D N 2.349 122.711 120.400 -0.063 0.000 3.038 103 D HA 0.227 4.855 4.640 -0.020 0.000 0.243 103 D C -0.288 175.966 176.300 -0.077 0.000 1.245 103 D CA 0.177 54.141 54.000 -0.060 0.000 0.871 103 D CB -0.051 40.716 40.800 -0.054 0.000 1.089 103 D HN 0.164 nan 8.370 nan 0.000 0.464 104 S N 1.117 116.758 115.700 -0.100 0.000 2.718 104 S HA 0.332 4.791 4.470 -0.020 0.000 0.294 104 S C -1.645 172.858 174.600 -0.163 0.000 1.157 104 S CA -1.359 56.761 58.200 -0.132 0.000 1.121 104 S CB 1.358 64.483 63.200 -0.124 0.000 1.015 104 S HN -0.112 nan 8.310 nan 0.000 0.479 105 P HA 0.026 nan 4.420 nan 0.000 0.219 105 P C 0.186 177.347 177.300 -0.232 0.000 1.150 105 P CA 0.854 63.775 63.100 -0.297 0.000 0.814 105 P CB -0.170 31.121 31.700 -0.682 0.000 0.787 106 V N -6.031 113.737 119.914 -0.242 0.000 2.971 106 V HA 0.548 4.656 4.120 -0.020 0.000 0.309 106 V C -3.149 172.879 176.094 -0.110 0.000 1.130 106 V CA -3.351 58.871 62.300 -0.131 0.000 0.964 106 V CB 1.313 33.081 31.823 -0.090 0.000 1.029 106 V HN -0.339 nan 8.190 nan 0.000 0.427 107 P HA 0.301 nan 4.420 nan 0.000 0.261 107 P C 1.063 178.323 177.300 -0.066 0.000 1.183 107 P CA 2.067 65.131 63.100 -0.060 0.000 0.761 107 P CB 0.570 32.254 31.700 -0.027 0.000 0.785 108 G N 2.226 110.966 108.800 -0.101 0.000 2.213 108 G HA2 -0.186 3.762 3.960 -0.020 0.000 0.236 108 G HA3 -0.186 3.762 3.960 -0.020 0.000 0.236 108 G C -0.307 174.518 174.900 -0.125 0.000 0.991 108 G CA -0.300 44.729 45.100 -0.120 0.000 0.629 108 G HN 0.598 nan 8.290 nan 0.000 0.517 109 L N 2.558 123.709 121.223 -0.121 0.000 2.325 109 L HA 0.741 5.069 4.340 -0.020 0.000 0.281 109 L C -0.545 176.244 176.870 -0.135 0.000 1.004 109 L CA -0.004 54.766 54.840 -0.118 0.000 0.823 109 L CB 1.281 43.264 42.059 -0.127 0.000 1.236 109 L HN 0.068 nan 8.230 nan 0.000 0.415 110 T N 4.353 118.850 114.554 -0.094 0.000 2.749 110 T HA 0.295 4.634 4.350 -0.020 0.000 0.287 110 T C -0.382 174.332 174.700 0.022 0.000 0.970 110 T CA -0.039 62.024 62.100 -0.062 0.000 0.980 110 T CB 0.206 69.034 68.868 -0.067 0.000 0.924 110 T HN 0.526 nan 8.240 nan 0.000 0.456 111 H N 3.018 122.033 119.070 -0.091 0.000 2.691 111 H HA 0.396 4.941 4.556 -0.018 0.000 0.281 111 H C 1.017 176.320 175.328 -0.041 0.000 1.121 111 H CA -0.737 55.301 56.048 -0.016 0.000 1.254 111 H CB 0.439 30.227 29.762 0.043 0.000 1.390 111 H HN 0.604 nan 8.280 nan 0.000 0.491 112 R N 3.391 123.953 120.500 0.105 0.000 2.064 112 R HA 0.094 4.423 4.340 -0.020 0.000 0.210 112 R C -0.316 175.915 176.300 -0.116 0.000 1.221 112 R CA 0.099 56.111 56.100 -0.146 0.000 1.055 112 R CB 0.117 30.175 30.300 -0.403 0.000 0.946 112 R HN 0.418 nan 8.270 nan 0.000 0.459 113 Y N 0.876 121.260 120.300 0.139 0.000 2.299 113 Y HA 0.161 4.699 4.550 -0.020 0.000 0.335 113 Y C -1.482 174.521 175.900 0.171 0.000 1.287 113 Y CA -2.167 56.002 58.100 0.116 0.000 1.424 113 Y CB 0.374 38.895 38.460 0.102 0.000 1.326 113 Y HN 0.148 nan 8.280 nan 0.000 0.567 114 P HA -0.167 nan 4.420 nan 0.000 0.216 114 P C 0.371 177.861 177.300 0.315 0.000 1.153 114 P CA 1.942 65.183 63.100 0.233 0.000 0.848 114 P CB 0.200 31.991 31.700 0.151 0.000 0.787 115 D N -1.667 118.874 120.400 0.235 0.000 2.501 115 D HA 0.055 4.683 4.640 -0.020 0.000 0.224 115 D C 0.377 176.736 176.300 0.097 0.000 1.202 115 D CA -0.241 53.845 54.000 0.143 0.000 0.829 115 D CB 0.167 41.010 40.800 0.072 0.000 1.023 115 D HN 0.235 nan 8.370 nan 0.000 0.499 116 R N -1.841 118.738 120.500 0.132 0.000 2.716 116 R HA 0.732 5.060 4.340 -0.020 0.000 0.271 116 R C -2.095 174.243 176.300 0.064 0.000 1.028 116 R CA -0.967 55.175 56.100 0.069 0.000 0.883 116 R CB 1.361 31.707 30.300 0.077 0.000 1.250 116 R HN -0.121 nan 8.270 nan 0.000 0.465 117 V N 1.375 121.306 119.914 0.028 0.000 3.012 117 V HA 0.459 4.567 4.120 -0.020 0.000 0.307 117 V C -1.454 174.663 176.094 0.038 0.000 1.166 117 V CA -0.969 61.331 62.300 -0.000 0.000 0.974 117 V CB 2.431 34.202 31.823 -0.087 0.000 1.040 117 V HN 0.688 nan 8.190 nan 0.000 0.428 118 L N 5.038 126.278 121.223 0.029 0.000 2.296 118 L HA 0.660 4.988 4.340 -0.020 0.000 0.286 118 L C -1.086 175.773 176.870 -0.018 0.000 1.023 118 L CA 0.106 54.955 54.840 0.015 0.000 0.812 118 L CB 1.237 43.300 42.059 0.007 0.000 1.223 118 L HN 0.634 nan 8.230 nan 0.000 0.421 119 L N 5.944 127.161 121.223 -0.010 0.000 2.343 119 L HA 0.427 4.755 4.340 -0.020 0.000 0.278 119 L C -1.382 175.479 176.870 -0.015 0.000 0.996 119 L CA -0.889 53.941 54.840 -0.017 0.000 0.831 119 L CB 1.533 43.593 42.059 0.002 0.000 1.232 119 L HN 0.538 nan 8.230 nan 0.000 0.413 120 L N 6.116 127.313 121.223 -0.044 0.000 2.278 120 L HA 0.237 4.565 4.340 -0.020 0.000 0.287 120 L C 0.880 177.790 176.870 0.067 0.000 1.072 120 L CA 0.463 55.293 54.840 -0.018 0.000 0.819 120 L CB 1.176 43.115 42.059 -0.200 0.000 1.176 120 L HN 0.618 nan 8.230 nan 0.000 0.435 121 I N -1.086 119.543 120.570 0.098 0.000 4.070 121 I HA 0.304 4.463 4.170 -0.020 0.000 0.328 121 I C 0.021 176.208 176.117 0.116 0.000 1.298 121 I CA 0.175 61.530 61.300 0.092 0.000 1.173 121 I CB 0.487 38.521 38.000 0.058 0.000 1.051 121 I HN 0.486 nan 8.210 nan 0.000 0.409 122 T N 0.498 115.150 114.554 0.164 0.000 2.853 122 T HA 0.397 4.735 4.350 -0.020 0.000 0.311 122 T C -1.172 173.621 174.700 0.154 0.000 1.307 122 T CA -0.734 61.441 62.100 0.125 0.000 1.019 122 T CB 2.252 71.158 68.868 0.064 0.000 1.264 122 T HN 0.322 nan 8.240 nan 0.000 0.497 129 C N 3.900 123.159 119.300 -0.067 0.000 2.592 129 C HA 0.067 4.515 4.460 -0.020 0.000 0.408 129 C C 1.892 176.789 174.990 -0.155 0.000 1.436 129 C CA -0.530 58.369 59.018 -0.199 0.000 1.595 129 C CB 0.072 27.494 27.740 -0.530 0.000 2.487 129 C HN 0.827 nan 8.230 nan 0.000 0.610 130 R N 2.326 122.836 120.500 0.017 0.000 2.159 130 R HA -0.105 4.224 4.340 -0.020 0.000 0.237 130 R C 1.929 178.267 176.300 0.063 0.000 1.131 130 R CA 1.402 57.590 56.100 0.148 0.000 0.982 130 R CB -0.692 29.836 30.300 0.381 0.000 0.868 130 R HN 0.938 nan 8.270 nan 0.000 0.453 131 H N -1.985 116.927 119.070 -0.263 0.000 2.533 131 H HA 0.122 4.666 4.556 -0.020 0.000 0.271 131 H C 0.089 175.332 175.328 -0.142 0.000 1.000 131 H CA -0.413 55.376 56.048 -0.431 0.000 1.149 131 H CB -0.942 28.285 29.762 -0.891 0.000 1.375 131 H HN -0.035 nan 8.280 nan 0.000 0.582 132 C N 4.154 123.248 119.300 -0.342 0.000 2.419 132 C HA -0.070 4.378 4.460 -0.020 0.000 0.398 132 C C 2.083 177.038 174.990 -0.060 0.000 1.498 132 C CA 0.836 59.738 59.018 -0.193 0.000 1.494 132 C CB -0.783 26.904 27.740 -0.089 0.000 2.485 132 C HN 0.725 nan 8.230 nan 0.000 0.608 133 T N 4.085 118.606 114.554 -0.055 0.000 2.788 133 T HA -0.201 4.137 4.350 -0.020 0.000 0.268 133 T C 1.589 176.285 174.700 -0.007 0.000 1.044 133 T CA 1.297 63.376 62.100 -0.036 0.000 1.139 133 T CB -0.151 68.667 68.868 -0.084 0.000 0.867 133 T HN 0.769 nan 8.240 nan 0.000 0.454 134 R N 1.605 122.110 120.500 0.009 0.000 2.555 134 R HA 0.190 4.519 4.340 -0.020 0.000 0.272 134 R C 2.083 178.448 176.300 0.107 0.000 1.089 134 R CA -0.275 55.867 56.100 0.070 0.000 1.126 134 R CB -0.092 30.273 30.300 0.108 0.000 1.250 134 R HN 0.437 nan 8.270 nan 0.000 0.551 135 R N 0.281 120.813 120.500 0.054 0.000 2.285 135 R HA -0.133 4.196 4.340 -0.020 0.000 0.213 135 R C 1.231 177.548 176.300 0.028 0.000 1.068 135 R CA 1.126 57.242 56.100 0.027 0.000 1.004 135 R CB -0.240 30.072 30.300 0.019 0.000 0.873 135 R HN 0.256 nan 8.270 nan 0.000 0.467 136 R N -0.367 120.173 120.500 0.066 0.000 2.189 136 R HA -0.056 4.272 4.340 -0.020 0.000 0.218 136 R C 1.216 177.583 176.300 0.112 0.000 1.074 136 R CA 1.147 57.288 56.100 0.067 0.000 0.991 136 R CB -0.268 30.072 30.300 0.067 0.000 0.883 136 R HN 0.372 nan 8.270 nan 0.000 0.457 137 F N 1.083 121.014 119.950 -0.033 0.000 2.537 137 F HA 0.460 4.975 4.527 -0.020 0.000 0.275 137 F C 0.538 176.322 175.800 -0.026 0.000 0.947 137 F CA 0.115 58.098 58.000 -0.028 0.000 1.238 137 F CB 0.148 39.137 39.000 -0.019 0.000 1.071 137 F HN 0.021 nan 8.300 nan 0.000 0.749 138 A N 0.853 123.605 122.820 -0.112 0.000 2.567 138 A HA 0.353 4.661 4.320 -0.020 0.000 0.240 138 A C 1.454 178.857 177.584 -0.302 0.000 1.053 138 A CA 0.824 52.764 52.037 -0.163 0.000 0.755 138 A CB -1.221 17.845 19.000 0.109 0.000 0.978 138 A HN 1.583 nan 8.150 nan 0.000 0.507 139 G N 1.016 109.626 108.800 -0.316 0.000 2.184 139 G HA2 -0.306 3.643 3.960 -0.020 0.000 0.264 139 G HA3 -0.306 3.643 3.960 -0.020 0.000 0.264 139 G C 0.974 175.654 174.900 -0.366 0.000 0.975 139 G CA 0.772 45.540 45.100 -0.553 0.000 0.642 139 G HN 0.735 nan 8.290 nan 0.000 0.536 140 Q N 0.628 120.230 119.800 -0.330 0.000 2.045 140 Q HA -0.126 4.202 4.340 -0.020 0.000 0.206 140 Q C 2.934 178.831 176.000 -0.172 0.000 0.991 140 Q CA 2.582 58.247 55.803 -0.230 0.000 0.851 140 Q CB -0.498 28.116 28.738 -0.206 0.000 0.911 140 Q HN 1.016 nan 8.270 nan 0.000 0.418 141 S N -1.186 114.412 115.700 -0.170 0.000 2.502 141 S HA 0.042 4.500 4.470 -0.020 0.000 0.215 141 S C 0.272 174.826 174.600 -0.077 0.000 1.009 141 S CA 0.565 58.702 58.200 -0.105 0.000 0.908 141 S CB 0.445 63.595 63.200 -0.083 0.000 0.801 141 S HN 0.287 nan 8.310 nan 0.000 0.505 142 D N 1.037 121.390 120.400 -0.079 0.000 2.699 142 D HA -0.134 4.494 4.640 -0.020 0.000 0.239 142 D C -0.738 175.567 176.300 0.009 0.000 1.136 142 D CA 1.207 55.217 54.000 0.016 0.000 0.668 142 D CB -1.346 39.478 40.800 0.039 0.000 1.060 142 D HN 0.577 nan 8.370 nan 0.000 0.429 143 D N -1.623 118.765 120.400 -0.019 0.000 2.653 143 D HA 0.409 5.037 4.640 -0.020 0.000 0.258 143 D C -0.314 175.981 176.300 -0.008 0.000 1.252 143 D CA -0.272 53.724 54.000 -0.008 0.000 0.777 143 D CB 1.154 41.946 40.800 -0.014 0.000 1.339 143 D HN -0.060 nan 8.370 nan 0.000 0.422 149 R N 0.821 121.345 120.500 0.039 0.000 2.073 149 R HA 0.173 4.501 4.340 -0.020 0.000 0.229 149 R C 2.020 178.344 176.300 0.041 0.000 1.120 149 R CA 1.548 57.670 56.100 0.037 0.000 0.967 149 R CB -0.217 30.105 30.300 0.038 0.000 0.862 149 R HN 0.305 nan 8.270 nan 0.000 0.436 150 I N 0.941 121.543 120.570 0.053 0.000 2.315 150 I HA -0.235 3.923 4.170 -0.020 0.000 0.248 150 I C 1.626 177.781 176.117 0.064 0.000 1.117 150 I CA 1.082 62.417 61.300 0.059 0.000 1.404 150 I CB -0.246 37.798 38.000 0.074 0.000 1.071 150 I HN 0.121 nan 8.210 nan 0.000 0.419 151 D N 1.087 121.534 120.400 0.078 0.000 2.178 151 D HA -0.156 4.472 4.640 -0.020 0.000 0.201 151 D C 2.156 178.492 176.300 0.060 0.000 0.980 151 D CA 1.104 55.150 54.000 0.076 0.000 0.842 151 D CB -0.055 40.802 40.800 0.094 0.000 0.948 151 D HN 0.303 nan 8.370 nan 0.000 0.472 152 K N 0.281 120.714 120.400 0.056 0.000 2.097 152 K HA -0.004 4.304 4.320 -0.020 0.000 0.205 152 K C 2.047 178.694 176.600 0.079 0.000 1.050 152 K CA 0.928 57.251 56.287 0.059 0.000 0.938 152 K CB 0.051 32.577 32.500 0.043 0.000 0.718 152 K HN 0.011 nan 8.250 nan 0.000 0.442 153 A N 1.387 124.245 122.820 0.064 0.000 1.929 153 A HA -0.088 4.220 4.320 -0.020 0.000 0.216 153 A C 2.070 179.722 177.584 0.112 0.000 1.176 153 A CA 1.026 53.110 52.037 0.078 0.000 0.628 153 A CB -0.449 18.569 19.000 0.031 0.000 0.816 153 A HN 0.141 nan 8.150 nan 0.000 0.444 154 I N 0.090 120.700 120.570 0.067 0.000 2.286 154 I HA -0.241 3.917 4.170 -0.020 0.000 0.248 154 I C 1.786 177.934 176.117 0.050 0.000 1.115 154 I CA 1.325 62.649 61.300 0.041 0.000 1.392 154 I CB -0.436 37.563 38.000 -0.001 0.000 1.065 154 I HN 0.223 nan 8.210 nan 0.000 0.418 155 D N 0.220 120.660 120.400 0.066 0.000 2.104 155 D HA -0.264 4.364 4.640 -0.020 0.000 0.194 155 D C 1.912 178.264 176.300 0.088 0.000 0.994 155 D CA 1.501 55.540 54.000 0.066 0.000 0.830 155 D CB -0.503 40.340 40.800 0.070 0.000 0.959 155 D HN 0.394 nan 8.370 nan 0.000 0.452 156 Y N 1.244 121.557 120.300 0.021 0.000 2.097 156 Y HA -0.217 4.321 4.550 -0.019 0.000 0.282 156 Y C 2.247 178.171 175.900 0.041 0.000 1.152 156 Y CA 1.500 59.618 58.100 0.029 0.000 1.136 156 Y CB -0.405 38.071 38.460 0.025 0.000 0.975 156 Y HN -0.086 nan 8.280 nan 0.000 0.498 157 I N 0.202 120.826 120.570 0.091 0.000 2.248 157 I HA -0.354 3.804 4.170 -0.020 0.000 0.248 157 I C 2.756 178.912 176.117 0.065 0.000 1.107 157 I CA 1.698 63.015 61.300 0.029 0.000 1.373 157 I CB -0.492 37.550 38.000 0.071 0.000 1.055 157 I HN 0.207 nan 8.210 nan 0.000 0.418 158 R N 1.147 121.666 120.500 0.031 0.000 2.096 158 R HA -0.135 4.193 4.340 -0.020 0.000 0.235 158 R C 1.544 177.900 176.300 0.094 0.000 1.127 158 R CA 1.743 57.878 56.100 0.057 0.000 0.968 158 R CB -0.237 30.067 30.300 0.007 0.000 0.861 158 R HN 0.490 nan 8.270 nan 0.000 0.440 159 N N -0.748 117.931 118.700 -0.035 0.000 2.398 159 N HA -0.063 4.666 4.740 -0.020 0.000 0.188 159 N C -0.281 175.112 175.510 -0.195 0.000 1.122 159 N CA 0.434 53.429 53.050 -0.091 0.000 0.866 159 N CB 0.714 39.145 38.487 -0.093 0.000 0.970 159 N HN 0.011 nan 8.380 nan 0.000 0.462 160 T N -0.295 114.101 114.554 -0.265 0.000 3.141 160 T HA 0.299 4.637 4.350 -0.020 0.000 0.377 160 T C -2.478 171.967 174.700 -0.424 0.000 1.258 160 T CA -2.154 59.740 62.100 -0.343 0.000 1.263 160 T CB 1.014 69.573 68.868 -0.514 0.000 1.066 160 T HN -0.199 nan 8.240 nan 0.000 0.546 161 P HA -0.129 nan 4.420 nan 0.000 0.223 161 P C 1.442 178.438 177.300 -0.507 0.000 1.144 161 P CA 0.867 63.404 63.100 -0.939 0.000 0.783 161 P CB 0.067 31.506 31.700 -0.436 0.000 0.771 162 Q N -0.873 118.783 119.800 -0.240 0.000 2.435 162 Q HA 0.010 4.338 4.340 -0.020 0.000 0.207 162 Q C 0.162 176.150 176.000 -0.019 0.000 0.956 162 Q CA 0.573 56.331 55.803 -0.075 0.000 0.917 162 Q CB -0.381 28.363 28.738 0.011 0.000 0.997 162 Q HN 0.012 nan 8.270 nan 0.000 0.497 163 V N 3.637 123.526 119.914 -0.042 0.000 2.370 163 V HA 0.068 4.176 4.120 -0.020 0.000 0.257 163 V C 0.965 177.122 176.094 0.106 0.000 1.064 163 V CA -0.022 62.289 62.300 0.017 0.000 0.975 163 V CB 0.396 32.204 31.823 -0.025 0.000 1.067 163 V HN 0.477 nan 8.190 nan 0.000 0.485 164 R N 2.061 122.599 120.500 0.063 0.000 2.334 164 R HA 0.308 4.636 4.340 -0.020 0.000 0.212 164 R C 0.093 176.406 176.300 0.021 0.000 0.897 164 R CA -0.216 55.920 56.100 0.061 0.000 1.056 164 R CB 0.528 30.849 30.300 0.036 0.000 1.046 164 R HN 0.548 nan 8.270 nan 0.000 0.513 165 D N 0.821 121.226 120.400 0.008 0.000 2.696 165 D HA 0.254 4.882 4.640 -0.020 0.000 0.251 165 D C -1.423 174.877 176.300 0.000 0.000 1.188 165 D CA -0.727 53.264 54.000 -0.015 0.000 0.876 165 D CB 2.442 43.216 40.800 -0.043 0.000 1.334 165 D HN -0.096 nan 8.370 nan 0.000 0.540 166 V N 4.874 124.790 119.914 0.002 0.000 2.407 166 V HA 0.340 4.448 4.120 -0.020 0.000 0.291 166 V C 0.158 176.264 176.094 0.019 0.000 1.018 166 V CA -0.846 61.459 62.300 0.009 0.000 0.842 166 V CB 1.744 33.567 31.823 -0.000 0.000 0.996 166 V HN 0.548 nan 8.190 nan 0.000 0.426 167 L N 6.303 127.546 121.223 0.032 0.000 2.260 167 L HA 0.523 4.852 4.340 -0.020 0.000 0.289 167 L C -0.645 176.245 176.870 0.034 0.000 1.057 167 L CA -0.447 54.421 54.840 0.046 0.000 0.811 167 L CB 0.933 43.035 42.059 0.071 0.000 1.184 167 L HN 0.554 nan 8.230 nan 0.000 0.429 168 L N 4.906 126.147 121.223 0.031 0.000 2.290 168 L HA 0.405 4.733 4.340 -0.020 0.000 0.284 168 L C 0.265 177.156 176.870 0.035 0.000 1.078 168 L CA 0.214 55.068 54.840 0.024 0.000 0.815 168 L CB 1.359 43.424 42.059 0.012 0.000 1.162 168 L HN 0.649 nan 8.230 nan 0.000 0.435 169 S N 1.367 117.089 115.700 0.037 0.000 3.003 169 S HA 0.938 5.396 4.470 -0.020 0.000 0.313 169 S C -0.229 174.414 174.600 0.073 0.000 1.230 169 S CA 0.265 58.493 58.200 0.048 0.000 0.977 169 S CB 1.477 64.704 63.200 0.045 0.000 1.340 169 S HN 0.921 nan 8.310 nan 0.000 0.608 170 G N 0.274 109.137 108.800 0.104 0.000 2.251 170 G HA2 0.302 4.250 3.960 -0.020 0.000 0.058 170 G HA3 0.302 4.250 3.960 -0.020 0.000 0.058 170 G C 0.758 175.854 174.900 0.326 0.000 0.922 170 G CA 0.599 45.840 45.100 0.235 0.000 1.133 170 G HN 1.396 nan 8.290 nan 0.000 0.410 171 G N -0.013 108.981 108.800 0.323 0.000 2.713 171 G HA2 0.339 4.287 3.960 -0.020 0.000 0.170 171 G HA3 0.339 4.287 3.960 -0.020 0.000 0.170 171 G C -0.315 174.634 174.900 0.081 0.000 1.724 171 G CA 1.280 46.473 45.100 0.154 0.000 0.892 171 G HN 0.637 nan 8.290 nan 0.000 0.376 172 D N 0.195 120.607 120.400 0.020 0.000 2.414 172 D HA 0.501 5.129 4.640 -0.020 0.000 0.232 172 D C 1.096 177.381 176.300 -0.025 0.000 1.070 172 D CA -0.081 53.904 54.000 -0.026 0.000 0.839 172 D CB 1.622 42.365 40.800 -0.095 0.000 1.079 172 D HN 0.194 nan 8.370 nan 0.000 0.521 173 A N 4.110 126.922 122.820 -0.014 0.000 2.067 173 A HA -0.043 4.266 4.320 -0.020 0.000 0.219 173 A C 1.825 179.374 177.584 -0.058 0.000 1.158 173 A CA 0.733 52.761 52.037 -0.014 0.000 0.661 173 A CB -0.138 18.864 19.000 0.002 0.000 0.801 173 A HN 0.690 nan 8.150 nan 0.000 0.452 174 L N -0.266 120.892 121.223 -0.108 0.000 2.629 174 L HA 0.165 4.493 4.340 -0.020 0.000 0.230 174 L C 0.637 177.345 176.870 -0.271 0.000 1.151 174 L CA -0.293 54.430 54.840 -0.194 0.000 0.924 174 L CB 0.094 42.012 42.059 -0.236 0.000 1.137 174 L HN 0.210 nan 8.230 nan 0.000 0.457 175 L N 0.841 121.968 121.223 -0.160 0.000 2.888 175 L HA 0.281 4.609 4.340 -0.020 0.000 0.237 175 L C -0.093 176.774 176.870 -0.006 0.000 1.288 175 L CA 0.395 55.175 54.840 -0.101 0.000 1.110 175 L CB 0.282 42.310 42.059 -0.051 0.000 1.441 175 L HN -0.009 nan 8.230 nan 0.000 0.474 176 V N -0.799 119.091 119.914 -0.041 0.000 2.962 176 V HA 0.408 4.517 4.120 -0.020 0.000 0.313 176 V C 0.298 176.423 176.094 0.051 0.000 1.099 176 V CA -0.688 61.630 62.300 0.030 0.000 0.971 176 V CB 2.759 34.588 31.823 0.010 0.000 1.028 176 V HN 0.529 nan 8.190 nan 0.000 0.430 177 S N 2.514 118.286 115.700 0.120 0.000 2.569 177 S HA 0.043 4.502 4.470 -0.020 0.000 0.274 177 S C 0.734 175.381 174.600 0.078 0.000 1.353 177 S CA 0.008 58.300 58.200 0.154 0.000 1.023 177 S CB 0.491 63.769 63.200 0.129 0.000 0.876 177 S HN 0.747 nan 8.310 nan 0.000 0.540 178 D N 1.456 121.910 120.400 0.090 0.000 2.149 178 D HA -0.092 4.536 4.640 -0.020 0.000 0.198 178 D C 1.792 178.125 176.300 0.054 0.000 0.990 178 D CA 1.665 55.695 54.000 0.051 0.000 0.839 178 D CB -0.324 40.516 40.800 0.067 0.000 0.948 178 D HN 0.737 nan 8.370 nan 0.000 0.460 179 E N -0.299 119.940 120.200 0.066 0.000 2.072 179 E HA -0.072 4.266 4.350 -0.020 0.000 0.191 179 E C 2.174 178.817 176.600 0.072 0.000 0.985 179 E CA 1.079 57.518 56.400 0.065 0.000 0.801 179 E CB -0.475 29.255 29.700 0.050 0.000 0.750 179 E HN 0.179 nan 8.360 nan 0.000 0.452 180 T N 1.278 115.866 114.554 0.056 0.000 2.737 180 T HA -0.082 4.256 4.350 -0.020 0.000 0.265 180 T C 1.812 176.564 174.700 0.086 0.000 1.038 180 T CA 0.668 62.804 62.100 0.060 0.000 1.144 180 T CB -0.274 68.617 68.868 0.038 0.000 0.866 180 T HN 0.066 nan 8.240 nan 0.000 0.434 181 L N 0.757 122.004 121.223 0.040 0.000 1.989 181 L HA -0.174 4.154 4.340 -0.020 0.000 0.211 181 L C 2.799 179.647 176.870 -0.037 0.000 1.071 181 L CA 1.957 56.796 54.840 -0.001 0.000 0.749 181 L CB -0.483 41.560 42.059 -0.026 0.000 0.890 181 L HN 0.404 nan 8.230 nan 0.000 0.431 182 E N -0.967 119.222 120.200 -0.019 0.000 2.085 182 E HA -0.330 4.008 4.350 -0.020 0.000 0.194 182 E C 2.134 178.679 176.600 -0.091 0.000 0.994 182 E CA 1.705 58.059 56.400 -0.077 0.000 0.801 182 E CB -0.368 29.360 29.700 0.045 0.000 0.743 182 E HN 0.509 nan 8.360 nan 0.000 0.453 183 Y N 0.866 121.115 120.300 -0.085 0.000 2.114 183 Y HA -0.254 4.286 4.550 -0.016 0.000 0.282 183 Y C 1.938 177.778 175.900 -0.100 0.000 1.165 183 Y CA 2.168 60.227 58.100 -0.069 0.000 1.148 183 Y CB -0.099 38.341 38.460 -0.033 0.000 0.972 183 Y HN 0.058 nan 8.280 nan 0.000 0.504 184 I N -0.322 120.206 120.570 -0.070 0.000 2.202 184 I HA -0.300 3.858 4.170 -0.020 0.000 0.242 184 I C 2.284 178.259 176.117 -0.237 0.000 1.091 184 I CA 1.367 62.584 61.300 -0.138 0.000 1.368 184 I CB -0.367 37.626 38.000 -0.012 0.000 1.058 184 I HN 0.242 nan 8.210 nan 0.000 0.410 185 I N 0.878 121.278 120.570 -0.283 0.000 2.179 185 I HA -0.294 3.864 4.170 -0.020 0.000 0.242 185 I C 2.853 178.662 176.117 -0.513 0.000 1.088 185 I CA 1.388 62.450 61.300 -0.397 0.000 1.357 185 I CB -0.536 37.155 38.000 -0.514 0.000 1.051 185 I HN 0.188 nan 8.210 nan 0.000 0.409 186 A N 0.710 123.148 122.820 -0.637 0.000 1.883 186 A HA -0.289 4.019 4.320 -0.020 0.000 0.217 186 A C 2.337 179.781 177.584 -0.234 0.000 1.186 186 A CA 2.072 53.883 52.037 -0.376 0.000 0.624 186 A CB -0.586 18.302 19.000 -0.187 0.000 0.822 186 A HN 0.301 nan 8.150 nan 0.000 0.444 187 K N -0.611 119.595 120.400 -0.323 0.000 2.103 187 K HA -0.064 4.244 4.320 -0.020 0.000 0.207 187 K C 1.836 178.322 176.600 -0.190 0.000 1.048 187 K CA 1.376 57.491 56.287 -0.287 0.000 0.930 187 K CB -0.307 31.946 32.500 -0.412 0.000 0.716 187 K HN 0.517 nan 8.250 nan 0.000 0.444 188 L N 0.229 121.342 121.223 -0.183 0.000 2.056 188 L HA -0.126 4.203 4.340 -0.020 0.000 0.207 188 L C 2.225 179.026 176.870 -0.114 0.000 1.078 188 L CA 0.926 55.684 54.840 -0.136 0.000 0.749 188 L CB -0.248 41.741 42.059 -0.116 0.000 0.901 188 L HN 0.089 nan 8.230 nan 0.000 0.433 189 R N 0.022 120.468 120.500 -0.090 0.000 2.328 189 R HA -0.135 4.193 4.340 -0.020 0.000 0.207 189 R C 1.696 177.977 176.300 -0.032 0.000 1.056 189 R CA 0.533 56.620 56.100 -0.021 0.000 1.016 189 R CB -0.145 30.209 30.300 0.090 0.000 0.872 189 R HN 0.309 nan 8.270 nan 0.000 0.471 190 E N 0.566 120.725 120.200 -0.067 0.000 2.347 190 E HA 0.043 4.381 4.350 -0.020 0.000 0.196 190 E C 0.056 176.599 176.600 -0.094 0.000 1.008 190 E CA 0.462 56.822 56.400 -0.068 0.000 0.852 190 E CB 0.195 29.847 29.700 -0.081 0.000 0.783 190 E HN 0.194 nan 8.360 nan 0.000 0.505 191 I N 1.302 121.785 120.570 -0.145 0.000 2.297 191 I HA 0.132 4.290 4.170 -0.020 0.000 0.291 191 I C -1.722 174.235 176.117 -0.267 0.000 1.033 191 I CA -1.872 59.277 61.300 -0.251 0.000 1.253 191 I CB 1.454 39.240 38.000 -0.357 0.000 1.396 191 I HN -0.088 nan 8.210 nan 0.000 0.476 192 P HA -0.203 nan 4.420 nan 0.000 0.216 192 P C 1.246 178.509 177.300 -0.062 0.000 1.150 192 P CA 1.513 64.564 63.100 -0.083 0.000 0.837 192 P CB -0.098 31.593 31.700 -0.015 0.000 0.786 193 H N -2.368 116.694 119.070 -0.013 0.000 2.548 193 H HA 0.123 4.670 4.556 -0.016 0.000 0.268 193 H C 0.138 175.457 175.328 -0.014 0.000 0.975 193 H CA 0.071 56.111 56.048 -0.014 0.000 1.195 193 H CB -0.649 29.101 29.762 -0.021 0.000 1.397 193 H HN -0.104 nan 8.280 nan 0.000 0.572 194 V N 3.202 123.021 119.914 -0.159 0.000 2.421 194 V HA -0.045 4.063 4.120 -0.020 0.000 0.271 194 V C 0.769 176.857 176.094 -0.010 0.000 1.031 194 V CA 0.364 62.631 62.300 -0.055 0.000 1.032 194 V CB 0.916 32.671 31.823 -0.113 0.000 1.009 194 V HN 0.447 nan 8.190 nan 0.000 0.477 195 E N 4.367 124.579 120.200 0.019 0.000 2.045 195 E HA 0.123 4.461 4.350 -0.020 0.000 0.190 195 E C 0.188 176.811 176.600 0.038 0.000 0.968 195 E CA 0.567 56.983 56.400 0.026 0.000 0.813 195 E CB 0.317 30.029 29.700 0.020 0.000 0.780 195 E HN 0.462 nan 8.360 nan 0.000 0.455 196 I N 2.017 122.597 120.570 0.017 0.000 2.377 196 I HA 0.214 4.372 4.170 -0.020 0.000 0.293 196 I C -0.239 175.901 176.117 0.039 0.000 0.987 196 I CA -0.730 60.589 61.300 0.031 0.000 1.185 196 I CB 1.638 39.588 38.000 -0.083 0.000 1.341 196 I HN -0.113 nan 8.210 nan 0.000 0.455 197 V N 8.027 127.993 119.914 0.086 0.000 2.417 197 V HA 0.684 4.792 4.120 -0.020 0.000 0.291 197 V C -0.363 175.797 176.094 0.110 0.000 1.024 197 V CA -0.498 61.840 62.300 0.063 0.000 0.861 197 V CB 1.608 33.444 31.823 0.022 0.000 0.985 197 V HN 0.930 nan 8.190 nan 0.000 0.436 198 R N 6.806 127.356 120.500 0.084 0.000 2.854 198 R HA 0.796 5.124 4.340 -0.020 0.000 0.271 198 R C -1.029 175.323 176.300 0.087 0.000 0.994 198 R CA -0.919 55.254 56.100 0.122 0.000 0.945 198 R CB 2.245 32.610 30.300 0.108 0.000 1.194 198 R HN 0.813 nan 8.270 nan 0.000 0.476 199 I N -1.533 119.094 120.570 0.095 0.000 2.545 199 I HA 0.608 4.767 4.170 -0.020 0.000 0.292 199 I C -0.346 175.818 176.117 0.078 0.000 1.040 199 I CA -1.140 60.198 61.300 0.064 0.000 1.068 199 I CB 2.303 40.321 38.000 0.030 0.000 1.251 199 I HN 0.768 nan 8.210 nan 0.000 0.424 200 G N 2.662 111.503 108.800 0.069 0.000 2.335 200 G HA2 0.520 4.468 3.960 -0.020 0.000 0.314 200 G HA3 0.520 4.468 3.960 -0.020 0.000 0.314 200 G C -0.867 174.060 174.900 0.045 0.000 1.129 200 G CA -0.407 44.741 45.100 0.080 0.000 0.912 200 G HN 0.681 nan 8.290 nan 0.000 0.443 201 S N 1.343 117.068 115.700 0.041 0.000 2.543 201 S HA 0.373 4.831 4.470 -0.020 0.000 0.271 201 S C 0.549 175.134 174.600 -0.025 0.000 1.148 201 S CA -0.744 57.449 58.200 -0.012 0.000 0.914 201 S CB 1.723 64.892 63.200 -0.051 0.000 1.096 201 S HN 0.655 nan 8.310 nan 0.000 0.471 202 R N 2.250 122.706 120.500 -0.073 0.000 2.317 202 R HA 0.144 4.473 4.340 -0.020 0.000 0.208 202 R C 1.533 177.695 176.300 -0.229 0.000 0.914 202 R CA 0.767 56.778 56.100 -0.149 0.000 1.060 202 R CB -0.305 29.888 30.300 -0.179 0.000 1.015 202 R HN 0.710 nan 8.270 nan 0.000 0.498 203 T N 1.579 116.019 114.554 -0.191 0.000 2.653 203 T HA -0.099 4.239 4.350 -0.020 0.000 0.268 203 T C -1.229 173.351 174.700 -0.200 0.000 1.035 203 T CA 1.492 63.468 62.100 -0.207 0.000 1.154 203 T CB -0.483 68.257 68.868 -0.214 0.000 0.862 203 T HN 0.268 nan 8.240 nan 0.000 0.441 204 P HA -0.037 nan 4.420 nan 0.000 0.219 204 P C 1.568 178.755 177.300 -0.187 0.000 1.146 204 P CA 0.576 63.603 63.100 -0.122 0.000 0.808 204 P CB -0.096 31.592 31.700 -0.020 0.000 0.779 205 V N -0.835 118.854 119.914 -0.375 0.000 2.575 205 V HA -0.044 4.064 4.120 -0.020 0.000 0.242 205 V C 1.800 177.856 176.094 -0.063 0.000 1.045 205 V CA 1.689 63.758 62.300 -0.386 0.000 1.065 205 V CB -0.469 30.830 31.823 -0.874 0.000 0.717 205 V HN 0.048 nan 8.190 nan 0.000 0.467 206 V N -2.026 117.769 119.914 -0.197 0.000 3.644 206 V HA 0.452 4.560 4.120 -0.020 0.000 0.267 206 V C 0.836 176.929 176.094 -0.002 0.000 1.277 206 V CA 0.676 62.886 62.300 -0.150 0.000 1.096 206 V CB 0.620 32.135 31.823 -0.514 0.000 0.828 206 V HN 0.401 nan 8.190 nan 0.000 0.446 207 L N 1.707 122.839 121.223 -0.151 0.000 2.481 207 L HA 0.549 4.878 4.340 -0.020 0.000 0.263 207 L C -2.080 174.628 176.870 -0.270 0.000 1.537 207 L CA -0.947 53.769 54.840 -0.208 0.000 0.741 207 L CB 1.442 43.413 42.059 -0.147 0.000 0.974 207 L HN -0.047 nan 8.230 nan 0.000 0.519 208 P HA -0.142 nan 4.420 nan 0.000 0.225 208 P C 0.799 177.970 177.300 -0.214 0.000 1.148 208 P CA 0.950 63.890 63.100 -0.267 0.000 0.779 208 P CB 0.400 31.930 31.700 -0.282 0.000 0.780 209 Q N -0.000 119.658 119.800 -0.237 0.000 2.234 209 Q HA -0.173 4.156 4.340 -0.020 0.000 0.206 209 Q C 2.306 178.289 176.000 -0.029 0.000 0.980 209 Q CA 1.405 57.150 55.803 -0.097 0.000 0.869 209 Q CB -0.884 27.809 28.738 -0.076 0.000 0.912 209 Q HN 0.129 nan 8.270 nan 0.000 0.436 210 R N 0.451 120.849 120.500 -0.170 0.000 2.148 210 R HA -0.037 4.292 4.340 -0.020 0.000 0.227 210 R C -0.092 175.993 176.300 -0.357 0.000 1.103 210 R CA 0.630 56.430 56.100 -0.501 0.000 0.983 210 R CB 0.056 29.968 30.300 -0.646 0.000 0.874 210 R HN 0.076 nan 8.270 nan 0.000 0.451 211 I N 1.876 122.326 120.570 -0.201 0.000 2.347 211 I HA 0.153 4.312 4.170 -0.020 0.000 0.294 211 I C -0.171 175.904 176.117 -0.070 0.000 1.090 211 I CA 0.435 61.656 61.300 -0.132 0.000 1.314 211 I CB 0.150 38.095 38.000 -0.093 0.000 1.423 211 I HN 0.014 nan 8.210 nan 0.000 0.503 212 T N 8.239 122.757 114.554 -0.059 0.000 2.863 212 T HA 0.369 4.707 4.350 -0.020 0.000 0.285 212 T C -1.586 173.110 174.700 -0.006 0.000 1.009 212 T CA -1.306 60.788 62.100 -0.010 0.000 0.989 212 T CB 2.354 71.230 68.868 0.013 0.000 1.004 212 T HN 0.251 nan 8.240 nan 0.000 0.455 213 P HA -0.120 nan 4.420 nan 0.000 0.215 213 P C 1.052 178.356 177.300 0.006 0.000 1.157 213 P CA 1.238 64.341 63.100 0.006 0.000 0.874 213 P CB 0.270 31.977 31.700 0.011 0.000 0.790 214 E N -0.571 119.640 120.200 0.018 0.000 2.097 214 E HA -0.176 4.162 4.350 -0.020 0.000 0.196 214 E C 2.042 178.651 176.600 0.014 0.000 1.000 214 E CA 0.842 57.256 56.400 0.022 0.000 0.804 214 E CB -1.079 28.645 29.700 0.040 0.000 0.740 214 E HN 0.165 nan 8.360 nan 0.000 0.454 215 L N 0.401 121.625 121.223 0.001 0.000 1.970 215 L HA -0.190 4.139 4.340 -0.020 0.000 0.212 215 L C 2.242 179.100 176.870 -0.021 0.000 1.071 215 L CA 1.443 56.271 54.840 -0.020 0.000 0.751 215 L CB -0.338 41.682 42.059 -0.066 0.000 0.889 215 L HN 0.119 nan 8.230 nan 0.000 0.432 216 V N 0.115 120.014 119.914 -0.025 0.000 2.490 216 V HA -0.232 3.876 4.120 -0.020 0.000 0.250 216 V C 1.593 177.672 176.094 -0.026 0.000 1.061 216 V CA 0.965 63.249 62.300 -0.026 0.000 1.064 216 V CB -0.582 31.229 31.823 -0.020 0.000 0.670 216 V HN 0.479 nan 8.190 nan 0.000 0.461 220 K N 1.841 122.087 120.400 -0.258 0.000 2.439 220 K HA 0.003 4.311 4.320 -0.020 0.000 0.197 220 K C 1.297 177.715 176.600 -0.304 0.000 1.041 220 K CA 0.928 56.956 56.287 -0.432 0.000 0.970 220 K CB 0.052 32.477 32.500 -0.124 0.000 0.773 220 K HN 0.259 nan 8.250 nan 0.000 0.479 221 K N 0.020 120.238 120.400 -0.304 0.000 2.280 221 K HA -0.127 4.182 4.320 -0.020 0.000 0.202 221 K C 0.360 176.587 176.600 -0.622 0.000 1.047 221 K CA 1.145 57.139 56.287 -0.488 0.000 0.942 221 K CB -0.061 32.017 32.500 -0.702 0.000 0.739 221 K HN 0.336 nan 8.250 nan 0.000 0.457 222 Y N -0.303 119.912 120.300 -0.143 0.000 2.660 222 Y HA 0.153 4.703 4.550 0.000 0.000 0.254 222 Y C 0.237 176.112 175.900 -0.041 0.000 1.176 222 Y CA -0.761 57.289 58.100 -0.083 0.000 1.195 222 Y CB 0.101 38.514 38.460 -0.079 0.000 1.190 222 Y HN -0.018 nan 8.280 nan 0.000 0.535 223 H N 3.000 122.114 119.070 0.074 0.000 3.038 223 H HA 0.020 4.559 4.556 -0.027 0.000 0.338 223 H C -1.992 173.381 175.328 0.075 0.000 1.041 223 H CA -1.236 54.848 56.048 0.059 0.000 1.394 223 H CB 0.444 30.208 29.762 0.003 0.000 1.357 223 H HN 0.150 nan 8.280 nan 0.000 0.600 224 P HA 0.099 nan 4.420 nan 0.000 0.281 224 P C -0.747 176.806 177.300 0.421 0.000 1.286 224 P CA -0.199 63.115 63.100 0.357 0.000 0.772 224 P CB 0.699 32.598 31.700 0.331 0.000 0.862 225 V N 4.740 124.959 119.914 0.509 0.000 2.448 225 V HA 0.357 4.465 4.120 -0.020 0.000 0.295 225 V C -0.542 175.721 176.094 0.281 0.000 1.025 225 V CA -0.362 62.132 62.300 0.323 0.000 0.859 225 V CB 1.345 33.239 31.823 0.118 0.000 0.988 225 V HN 0.518 nan 8.190 nan 0.000 0.431 226 W N 4.680 126.015 121.300 0.058 0.000 2.627 226 W HA 0.798 5.443 4.660 -0.025 0.000 0.339 226 W C -0.462 176.063 176.519 0.010 0.000 1.058 226 W CA -0.641 56.714 57.345 0.015 0.000 1.223 226 W CB 1.652 31.092 29.460 -0.034 0.000 1.389 226 W HN 0.393 nan 8.180 nan 0.000 0.541 227 L N 3.741 125.080 121.223 0.194 0.000 2.410 227 L HA 0.554 4.882 4.340 -0.020 0.000 0.270 227 L C -1.070 175.885 176.870 0.142 0.000 0.983 227 L CA -0.525 54.398 54.840 0.137 0.000 0.822 227 L CB 1.211 43.317 42.059 0.078 0.000 1.285 227 L HN 0.313 nan 8.230 nan 0.000 0.409 228 N N 2.464 121.256 118.700 0.154 0.000 2.372 228 N HA 0.435 5.163 4.740 -0.020 0.000 0.291 228 N C -0.713 174.912 175.510 0.192 0.000 1.024 228 N CA -0.330 52.837 53.050 0.195 0.000 0.873 228 N CB 2.223 40.865 38.487 0.258 0.000 1.206 228 N HN 0.610 nan 8.380 nan 0.000 0.486 229 T N -0.573 114.117 114.554 0.227 0.000 2.768 229 T HA 0.330 4.668 4.350 -0.020 0.000 0.268 229 T C -0.992 173.883 174.700 0.292 0.000 0.969 229 T CA -0.329 61.890 62.100 0.199 0.000 1.008 229 T CB 0.715 69.667 68.868 0.140 0.000 1.371 229 T HN 0.629 nan 8.240 nan 0.000 0.587 230 H N 0.410 119.508 119.070 0.048 0.000 2.695 230 H HA 0.344 4.888 4.556 -0.020 0.000 0.222 230 H C -1.395 173.937 175.328 0.007 0.000 1.412 230 H CA -0.581 55.516 56.048 0.082 0.000 1.347 230 H CB -0.319 29.469 29.762 0.045 0.000 1.858 230 H HN 0.302 nan 8.280 nan 0.000 0.519 231 F N 1.455 121.539 119.950 0.223 0.000 2.467 231 F HA 0.162 4.677 4.527 -0.021 0.000 0.362 231 F C 1.042 176.959 175.800 0.195 0.000 1.090 231 F CA 0.177 58.275 58.000 0.163 0.000 1.202 231 F CB 0.947 40.033 39.000 0.143 0.000 1.113 231 F HN 0.497 nan 8.300 nan 0.000 0.541 232 N N -0.020 118.876 118.700 0.326 0.000 2.273 232 N HA -0.002 4.727 4.740 -0.020 0.000 0.192 232 N C -0.485 175.199 175.510 0.291 0.000 1.132 232 N CA -0.043 53.169 53.050 0.270 0.000 0.887 232 N CB 0.484 39.075 38.487 0.174 0.000 1.048 232 N HN 0.452 nan 8.380 nan 0.000 0.490 233 H N -0.525 118.668 119.070 0.205 0.000 2.996 233 H HA 0.180 4.724 4.556 -0.020 0.000 0.368 233 H C -2.315 173.113 175.328 0.167 0.000 1.185 233 H CA -1.642 54.498 56.048 0.153 0.000 1.160 233 H CB 2.496 32.331 29.762 0.122 0.000 1.820 233 H HN -0.215 nan 8.280 nan 0.000 0.547 234 P HA -0.129 nan 4.420 nan 0.000 0.218 234 P C 0.833 178.216 177.300 0.139 0.000 1.146 234 P CA 1.140 64.201 63.100 -0.065 0.000 0.813 234 P CB 0.396 31.979 31.700 -0.195 0.000 0.778 235 N N -0.350 118.572 118.700 0.370 0.000 2.364 235 N HA -0.129 4.599 4.740 -0.020 0.000 0.183 235 N C 1.308 176.965 175.510 0.244 0.000 1.022 235 N CA 0.905 54.133 53.050 0.297 0.000 0.883 235 N CB -0.585 38.067 38.487 0.276 0.000 0.965 235 N HN 0.376 nan 8.380 nan 0.000 0.438 236 E N -0.232 120.165 120.200 0.329 0.000 2.482 236 E HA 0.075 4.413 4.350 -0.020 0.000 0.196 236 E C -0.043 176.846 176.600 0.482 0.000 1.047 236 E CA 0.174 56.813 56.400 0.399 0.000 0.869 236 E CB 0.275 30.267 29.700 0.486 0.000 0.836 236 E HN 0.357 nan 8.360 nan 0.000 0.520 237 I N 1.112 121.882 120.570 0.333 0.000 2.315 237 I HA 0.159 4.317 4.170 -0.020 0.000 0.291 237 I C 0.074 176.305 176.117 0.190 0.000 1.006 237 I CA -0.011 61.426 61.300 0.228 0.000 1.265 237 I CB 1.535 39.547 38.000 0.021 0.000 1.387 237 I HN -0.155 nan 8.210 nan 0.000 0.475 238 T N 3.704 118.388 114.554 0.217 0.000 2.821 238 T HA 0.099 4.437 4.350 -0.020 0.000 0.306 238 T C 0.712 175.525 174.700 0.189 0.000 1.313 238 T CA -0.549 61.684 62.100 0.220 0.000 1.012 238 T CB 2.308 71.373 68.868 0.328 0.000 1.298 238 T HN 0.708 nan 8.240 nan 0.000 0.502 239 E N 0.508 120.810 120.200 0.171 0.000 2.110 239 E HA -0.193 4.145 4.350 -0.020 0.000 0.193 239 E C 1.142 177.827 176.600 0.141 0.000 0.988 239 E CA 1.808 58.291 56.400 0.138 0.000 0.804 239 E CB 0.167 29.944 29.700 0.130 0.000 0.745 239 E HN 0.561 nan 8.360 nan 0.000 0.458 240 E N 0.246 120.557 120.200 0.184 0.000 2.047 240 E HA -0.161 4.178 4.350 -0.020 0.000 0.191 240 E C 2.221 178.870 176.600 0.082 0.000 0.987 240 E CA 1.692 58.158 56.400 0.110 0.000 0.799 240 E CB -0.172 29.567 29.700 0.066 0.000 0.752 240 E HN 0.311 nan 8.360 nan 0.000 0.449 241 S N -0.362 115.444 115.700 0.176 0.000 2.406 241 S HA -0.107 4.351 4.470 -0.020 0.000 0.228 241 S C 2.052 176.774 174.600 0.203 0.000 1.020 241 S CA 1.321 59.652 58.200 0.218 0.000 0.965 241 S CB -0.617 62.830 63.200 0.411 0.000 0.798 241 S HN 0.125 nan 8.310 nan 0.000 0.488 242 T N 2.270 116.917 114.554 0.155 0.000 2.684 242 T HA -0.081 4.257 4.350 -0.020 0.000 0.267 242 T C 1.925 176.667 174.700 0.070 0.000 1.036 242 T CA 1.808 63.964 62.100 0.093 0.000 1.148 242 T CB -0.362 68.549 68.868 0.072 0.000 0.863 242 T HN 0.466 nan 8.240 nan 0.000 0.436 243 R N 1.701 122.241 120.500 0.065 0.000 2.081 243 R HA 0.057 4.385 4.340 -0.020 0.000 0.235 243 R C 2.375 178.693 176.300 0.031 0.000 1.131 243 R CA 1.789 57.914 56.100 0.042 0.000 0.960 243 R CB -1.005 29.319 30.300 0.040 0.000 0.856 243 R HN 0.334 nan 8.270 nan 0.000 0.436 244 A N -0.169 122.670 122.820 0.032 0.000 1.883 244 A HA -0.204 4.104 4.320 -0.020 0.000 0.217 244 A C 2.560 180.165 177.584 0.035 0.000 1.186 244 A CA 1.778 53.823 52.037 0.015 0.000 0.624 244 A CB -1.195 17.807 19.000 0.003 0.000 0.822 244 A HN 0.573 nan 8.150 nan 0.000 0.444 245 C N -0.981 118.363 119.300 0.073 0.000 2.429 245 C HA -0.108 4.341 4.460 -0.020 0.000 0.277 245 C C 2.855 177.863 174.990 0.029 0.000 1.262 245 C CA 1.184 60.244 59.018 0.070 0.000 1.733 245 C CB -1.287 26.510 27.740 0.096 0.000 2.010 245 C HN 0.780 nan 8.230 nan 0.000 0.483 246 Q N 0.435 120.249 119.800 0.023 0.000 2.096 246 Q HA -0.181 4.148 4.340 -0.020 0.000 0.204 246 Q C 2.164 178.165 176.000 0.000 0.000 0.982 246 Q CA 1.539 57.346 55.803 0.007 0.000 0.850 246 Q CB -0.194 28.551 28.738 0.011 0.000 0.901 246 Q HN 0.666 nan 8.270 nan 0.000 0.422 247 L N 0.295 121.520 121.223 0.003 0.000 2.017 247 L HA -0.232 4.096 4.340 -0.020 0.000 0.208 247 L C 2.491 179.358 176.870 -0.006 0.000 1.073 247 L CA 0.969 55.807 54.840 -0.003 0.000 0.745 247 L CB -0.354 41.702 42.059 -0.005 0.000 0.894 247 L HN 0.302 nan 8.230 nan 0.000 0.432 248 L N -0.724 120.496 121.223 -0.005 0.000 2.005 248 L HA -0.191 4.137 4.340 -0.020 0.000 0.207 248 L C 2.880 179.741 176.870 -0.016 0.000 1.072 248 L CA 1.276 56.111 54.840 -0.007 0.000 0.744 248 L CB -0.772 41.286 42.059 -0.002 0.000 0.895 248 L HN 0.221 nan 8.230 nan 0.000 0.433 249 A N -0.012 122.793 122.820 -0.024 0.000 1.873 249 A HA -0.268 4.041 4.320 -0.020 0.000 0.218 249 A C 1.908 179.463 177.584 -0.049 0.000 1.193 249 A CA 2.251 54.259 52.037 -0.049 0.000 0.629 249 A CB -0.707 18.265 19.000 -0.046 0.000 0.826 249 A HN 0.400 nan 8.150 nan 0.000 0.447 250 D N -0.167 120.215 120.400 -0.031 0.000 2.310 250 D HA 0.055 4.683 4.640 -0.020 0.000 0.212 250 D C 1.730 178.020 176.300 -0.015 0.000 0.965 250 D CA 1.114 55.098 54.000 -0.027 0.000 0.879 250 D CB -0.249 40.540 40.800 -0.018 0.000 0.921 250 D HN 0.461 nan 8.370 nan 0.000 0.510 251 A N -0.270 122.550 122.820 -0.000 0.000 2.238 251 A HA 0.403 4.712 4.320 -0.020 0.000 0.208 251 A C 1.777 179.422 177.584 0.102 0.000 1.177 251 A CA 0.891 52.949 52.037 0.035 0.000 0.804 251 A CB -0.270 18.745 19.000 0.025 0.000 0.823 251 A HN 0.220 nan 8.150 nan 0.000 0.482 252 G N -1.264 107.539 108.800 0.006 0.000 2.143 252 G HA2 -0.143 3.806 3.960 -0.020 0.000 0.249 252 G HA3 -0.143 3.806 3.960 -0.020 0.000 0.249 252 G C 0.417 175.215 174.900 -0.171 0.000 0.981 252 G CA 0.417 45.453 45.100 -0.107 0.000 0.665 252 G HN 1.725 nan 8.290 nan 0.000 0.528 253 V N 0.635 120.530 119.914 -0.032 0.000 2.408 253 V HA 0.692 4.801 4.120 -0.020 0.000 0.267 253 V C -1.930 174.011 176.094 -0.254 0.000 1.047 253 V CA -2.140 60.110 62.300 -0.084 0.000 0.937 253 V CB 1.113 32.962 31.823 0.043 0.000 0.999 253 V HN 0.066 nan 8.190 nan 0.000 0.472 254 P HA 0.319 nan 4.420 nan 0.000 0.271 254 P C -0.784 176.353 177.300 -0.271 0.000 1.226 254 P CA 0.138 62.892 63.100 -0.577 0.000 0.765 254 P CB 0.469 31.359 31.700 -1.351 0.000 0.835 255 L N 3.115 124.263 121.223 -0.125 0.000 2.307 255 L HA 0.718 5.047 4.340 -0.020 0.000 0.284 255 L C 0.974 177.873 176.870 0.048 0.000 1.023 255 L CA -0.301 54.541 54.840 0.003 0.000 0.810 255 L CB 1.708 43.783 42.059 0.027 0.000 1.231 255 L HN 0.433 nan 8.230 nan 0.000 0.423 256 G N 1.614 110.473 108.800 0.097 0.000 2.537 256 G HA2 0.341 4.289 3.960 -0.020 0.000 0.308 256 G HA3 0.341 4.289 3.960 -0.020 0.000 0.308 256 G C -1.610 173.427 174.900 0.228 0.000 1.237 256 G CA -0.500 44.668 45.100 0.113 0.000 0.968 256 G HN 0.566 nan 8.290 nan 0.000 0.481 257 N N 0.041 118.908 118.700 0.278 0.000 2.314 257 N HA 0.286 5.014 4.740 -0.020 0.000 0.294 257 N C -1.260 174.461 175.510 0.352 0.000 1.029 257 N CA -0.297 52.953 53.050 0.333 0.000 0.845 257 N CB 2.145 40.816 38.487 0.307 0.000 1.321 257 N HN 0.424 nan 8.380 nan 0.000 0.481 258 Q N 1.755 121.781 119.800 0.377 0.000 2.401 258 Q HA 0.320 4.648 4.340 -0.020 0.000 0.260 258 Q C -0.874 175.343 176.000 0.360 0.000 1.034 258 Q CA -0.559 55.474 55.803 0.382 0.000 0.737 258 Q CB 1.734 30.766 28.738 0.490 0.000 1.227 258 Q HN 0.425 nan 8.270 nan 0.000 0.488 259 S N 1.060 116.955 115.700 0.325 0.000 2.616 259 S HA 0.488 4.947 4.470 -0.020 0.000 0.277 259 S C -0.481 174.298 174.600 0.299 0.000 1.234 259 S CA -0.717 57.674 58.200 0.318 0.000 1.028 259 S CB 1.603 64.943 63.200 0.235 0.000 0.988 259 S HN 0.480 nan 8.310 nan 0.000 0.522 260 V N 3.786 123.837 119.914 0.228 0.000 2.581 260 V HA 0.554 4.662 4.120 -0.020 0.000 0.303 260 V C -0.499 175.649 176.094 0.090 0.000 1.041 260 V CA -0.936 61.464 62.300 0.168 0.000 0.907 260 V CB 1.378 33.259 31.823 0.096 0.000 0.994 260 V HN 0.825 nan 8.190 nan 0.000 0.442 261 L N 6.677 127.973 121.223 0.121 0.000 2.407 261 L HA 0.420 4.748 4.340 -0.020 0.000 0.282 261 L C -0.965 175.939 176.870 0.056 0.000 1.110 261 L CA -0.054 54.835 54.840 0.082 0.000 0.863 261 L CB 0.225 42.346 42.059 0.104 0.000 1.207 261 L HN 0.669 nan 8.230 nan 0.000 0.454 262 L N 5.719 126.965 121.223 0.037 0.000 2.356 262 L HA 0.474 4.802 4.340 -0.020 0.000 0.277 262 L C 0.199 177.148 176.870 0.133 0.000 0.996 262 L CA -0.651 54.226 54.840 0.062 0.000 0.822 262 L CB 1.884 43.897 42.059 -0.077 0.000 1.256 262 L HN 0.552 nan 8.230 nan 0.000 0.413 263 R N 1.903 122.505 120.500 0.171 0.000 2.502 263 R HA 0.163 4.491 4.340 -0.020 0.000 0.292 263 R C 1.037 177.419 176.300 0.137 0.000 0.998 263 R CA 1.416 57.590 56.100 0.122 0.000 1.056 263 R CB 0.326 30.677 30.300 0.084 0.000 0.939 263 R HN 0.957 nan 8.270 nan 0.000 0.411 264 G N 2.083 110.943 108.800 0.100 0.000 2.199 264 G HA2 -0.327 3.622 3.960 -0.020 0.000 0.254 264 G HA3 -0.327 3.622 3.960 -0.020 0.000 0.254 264 G C 0.413 175.378 174.900 0.109 0.000 0.982 264 G CA 0.454 45.610 45.100 0.093 0.000 0.632 264 G HN 0.623 nan 8.290 nan 0.000 0.529 265 V N -0.079 119.913 119.914 0.131 0.000 2.840 265 V HA 0.391 4.499 4.120 -0.020 0.000 0.234 265 V C 1.180 177.397 176.094 0.205 0.000 1.159 265 V CA 1.897 64.279 62.300 0.138 0.000 1.194 265 V CB 0.336 32.228 31.823 0.115 0.000 0.971 265 V HN 0.772 nan 8.190 nan 0.000 0.494 266 N N 0.605 119.393 118.700 0.146 0.000 2.307 266 N HA 0.140 4.868 4.740 -0.020 0.000 0.248 266 N C -0.468 175.076 175.510 0.056 0.000 1.322 266 N CA 0.249 53.371 53.050 0.120 0.000 0.861 266 N CB -0.466 38.087 38.487 0.111 0.000 1.303 266 N HN 0.655 nan 8.380 nan 0.000 0.498 267 D N 0.406 120.838 120.400 0.053 0.000 2.713 267 D HA 0.185 4.813 4.640 -0.020 0.000 0.229 267 D C -0.574 175.724 176.300 -0.003 0.000 1.136 267 D CA -0.483 53.525 54.000 0.014 0.000 1.010 267 D CB -0.395 40.421 40.800 0.027 0.000 1.084 267 D HN 0.237 nan 8.370 nan 0.000 0.495 268 C N 0.984 120.269 119.300 -0.025 0.000 2.989 268 C HA 0.211 4.660 4.460 -0.020 0.000 0.397 268 C C 1.228 176.149 174.990 -0.114 0.000 1.022 268 C CA -0.781 58.213 59.018 -0.040 0.000 1.232 268 C CB 0.909 28.671 27.740 0.035 0.000 1.638 268 C HN 0.335 nan 8.230 nan 0.000 0.534 269 V N 5.446 125.216 119.914 -0.240 0.000 2.490 269 V HA -0.120 3.988 4.120 -0.020 0.000 0.250 269 V C 2.091 177.977 176.094 -0.347 0.000 1.061 269 V CA 2.417 64.518 62.300 -0.331 0.000 1.064 269 V CB -0.598 30.977 31.823 -0.414 0.000 0.670 269 V HN 0.965 nan 8.190 nan 0.000 0.461 270 H N -0.626 118.414 119.070 -0.051 0.000 2.363 270 H HA 0.089 4.634 4.556 -0.020 0.000 0.301 270 H C 1.380 176.679 175.328 -0.050 0.000 1.074 270 H CA 1.231 57.251 56.048 -0.047 0.000 1.354 270 H CB -0.559 29.185 29.762 -0.031 0.000 1.397 270 H HN 0.363 nan 8.280 nan 0.000 0.516 274 E N 1.721 121.898 120.200 -0.039 0.000 2.038 274 E HA -0.185 4.153 4.350 -0.020 0.000 0.195 274 E C 1.925 178.486 176.600 -0.064 0.000 1.000 274 E CA 1.495 57.867 56.400 -0.046 0.000 0.803 274 E CB -0.020 29.650 29.700 -0.049 0.000 0.750 274 E HN 0.371 nan 8.360 nan 0.000 0.448 275 L N 0.474 121.651 121.223 -0.076 0.000 2.012 275 L HA -0.184 4.144 4.340 -0.020 0.000 0.210 275 L C 2.527 179.359 176.870 -0.065 0.000 1.073 275 L CA 1.384 56.182 54.840 -0.071 0.000 0.748 275 L CB -0.295 41.740 42.059 -0.039 0.000 0.891 275 L HN 0.190 nan 8.230 nan 0.000 0.431 276 V N 0.261 120.144 119.914 -0.052 0.000 2.548 276 V HA -0.236 3.872 4.120 -0.020 0.000 0.249 276 V C 2.171 178.226 176.094 -0.065 0.000 1.055 276 V CA 1.653 63.922 62.300 -0.051 0.000 1.065 276 V CB -0.512 31.281 31.823 -0.049 0.000 0.681 276 V HN 0.527 nan 8.190 nan 0.000 0.462 277 N N 0.065 118.725 118.700 -0.066 0.000 2.216 277 N HA -0.099 4.630 4.740 -0.020 0.000 0.183 277 N C 1.793 177.275 175.510 -0.047 0.000 1.017 277 N CA 1.094 54.110 53.050 -0.058 0.000 0.861 277 N CB -0.213 38.244 38.487 -0.049 0.000 0.986 277 N HN 0.468 nan 8.380 nan 0.000 0.428 278 K N 0.576 120.939 120.400 -0.061 0.000 2.097 278 K HA 0.060 4.368 4.320 -0.020 0.000 0.205 278 K C 1.997 178.530 176.600 -0.111 0.000 1.050 278 K CA 0.479 56.721 56.287 -0.074 0.000 0.938 278 K CB -0.082 32.370 32.500 -0.080 0.000 0.718 278 K HN 0.118 nan 8.250 nan 0.000 0.442 279 L N 0.428 121.569 121.223 -0.137 0.000 2.046 279 L HA -0.187 4.141 4.340 -0.020 0.000 0.208 279 L C 2.320 179.142 176.870 -0.079 0.000 1.077 279 L CA 0.905 55.639 54.840 -0.177 0.000 0.747 279 L CB -0.318 41.658 42.059 -0.139 0.000 0.896 279 L HN 0.010 nan 8.230 nan 0.000 0.432 280 V N -0.426 119.479 119.914 -0.015 0.000 2.548 280 V HA -0.217 3.891 4.120 -0.020 0.000 0.249 280 V C 2.501 178.621 176.094 0.043 0.000 1.055 280 V CA 1.406 63.746 62.300 0.068 0.000 1.065 280 V CB -0.300 31.611 31.823 0.147 0.000 0.681 280 V HN 0.366 nan 8.190 nan 0.000 0.462 281 K N 0.250 120.656 120.400 0.011 0.000 2.152 281 K HA -0.114 4.194 4.320 -0.020 0.000 0.206 281 K C 1.667 178.257 176.600 -0.017 0.000 1.048 281 K CA 1.846 58.132 56.287 -0.001 0.000 0.933 281 K CB -0.223 32.270 32.500 -0.011 0.000 0.721 281 K HN 0.699 nan 8.250 nan 0.000 0.447 282 I N -2.378 118.168 120.570 -0.040 0.000 3.855 282 I HA 0.168 4.326 4.170 -0.020 0.000 0.327 282 I C -0.416 175.682 176.117 -0.032 0.000 1.359 282 I CA -0.274 61.003 61.300 -0.039 0.000 1.142 282 I CB 0.128 38.091 38.000 -0.062 0.000 1.041 282 I HN 0.001 nan 8.210 nan 0.000 0.403 283 R N 0.039 120.523 120.500 -0.027 0.000 3.656 283 R HA -0.079 4.249 4.340 -0.020 0.000 0.297 283 R C -0.817 175.471 176.300 -0.020 0.000 1.166 283 R CA 0.508 56.591 56.100 -0.028 0.000 0.799 283 R CB -2.141 28.134 30.300 -0.042 0.000 1.285 283 R HN 0.364 nan 8.270 nan 0.000 0.477 284 V N 1.188 121.095 119.914 -0.011 0.000 2.417 284 V HA 0.334 4.442 4.120 -0.020 0.000 0.291 284 V C 0.378 176.497 176.094 0.041 0.000 1.024 284 V CA -0.777 61.533 62.300 0.018 0.000 0.861 284 V CB 1.694 33.522 31.823 0.008 0.000 0.985 284 V HN 0.122 nan 8.190 nan 0.000 0.436 285 R N 7.630 128.167 120.500 0.062 0.000 2.202 285 R HA 0.440 4.768 4.340 -0.020 0.000 0.334 285 R C -2.841 173.528 176.300 0.115 0.000 1.036 285 R CA -2.379 53.777 56.100 0.094 0.000 0.878 285 R CB 0.718 31.064 30.300 0.075 0.000 1.067 285 R HN 0.355 nan 8.270 nan 0.000 0.457 286 P HA -0.041 nan 4.420 nan 0.000 0.261 286 P C -0.986 176.406 177.300 0.153 0.000 1.183 286 P CA 0.294 63.467 63.100 0.121 0.000 0.761 286 P CB 0.247 31.988 31.700 0.067 0.000 0.785 287 Y N 4.730 125.012 120.300 -0.031 0.000 2.583 287 Y HA 0.301 4.840 4.550 -0.017 0.000 0.270 287 Y C -0.178 175.523 175.900 -0.331 0.000 1.113 287 Y CA 0.491 58.469 58.100 -0.203 0.000 1.307 287 Y CB -0.164 38.174 38.460 -0.204 0.000 1.369 287 Y HN 0.264 nan 8.280 nan 0.000 0.506 288 Y N 0.443 120.614 120.300 -0.215 0.000 2.485 288 Y HA 0.538 5.076 4.550 -0.019 0.000 0.345 288 Y C -0.795 174.984 175.900 -0.202 0.000 0.998 288 Y CA -1.272 56.575 58.100 -0.422 0.000 1.059 288 Y CB 2.057 39.967 38.460 -0.917 0.000 1.234 288 Y HN -0.256 nan 8.280 nan 0.000 0.461 289 I N 2.941 123.547 120.570 0.059 0.000 2.354 289 I HA 0.224 4.382 4.170 -0.020 0.000 0.292 289 I C -1.157 175.000 176.117 0.067 0.000 0.989 289 I CA -0.604 60.768 61.300 0.120 0.000 1.188 289 I CB 0.906 39.011 38.000 0.176 0.000 1.342 289 I HN 0.480 nan 8.210 nan 0.000 0.457 290 Y N 4.450 124.829 120.300 0.132 0.000 2.313 290 Y HA 0.265 4.803 4.550 -0.020 0.000 0.332 290 Y C 0.561 176.547 175.900 0.143 0.000 1.071 290 Y CA -0.454 57.669 58.100 0.038 0.000 1.169 290 Y CB 1.020 39.457 38.460 -0.038 0.000 1.192 290 Y HN 0.474 nan 8.280 nan 0.000 0.487 291 Q N 2.408 122.384 119.800 0.293 0.000 2.349 291 Q HA 0.019 4.347 4.340 -0.020 0.000 0.287 291 Q C -0.434 175.675 176.000 0.183 0.000 1.044 291 Q CA -0.133 55.844 55.803 0.289 0.000 0.918 291 Q CB 0.466 29.281 28.738 0.129 0.000 1.242 291 Q HN 0.827 nan 8.270 nan 0.000 0.405 292 C N 5.440 124.831 119.300 0.151 0.000 2.633 292 C HA 0.093 4.542 4.460 -0.020 0.000 0.415 292 C C -0.154 174.879 174.990 0.071 0.000 1.393 292 C CA -0.595 58.482 59.018 0.098 0.000 1.700 292 C CB -0.907 26.894 27.740 0.102 0.000 2.541 292 C HN 0.829 nan 8.230 nan 0.000 0.603 293 D N 3.309 123.731 120.400 0.037 0.000 2.360 293 D HA 0.119 4.747 4.640 -0.020 0.000 0.242 293 D C 0.686 177.009 176.300 0.038 0.000 1.184 293 D CA 0.026 54.036 54.000 0.017 0.000 0.930 293 D CB 0.632 41.419 40.800 -0.021 0.000 1.161 293 D HN 0.587 nan 8.370 nan 0.000 0.447 294 L N 1.125 122.365 121.223 0.029 0.000 2.779 294 L HA 0.066 4.394 4.340 -0.020 0.000 0.239 294 L C 0.547 177.444 176.870 0.045 0.000 1.245 294 L CA 0.011 54.875 54.840 0.039 0.000 1.064 294 L CB -0.505 41.570 42.059 0.027 0.000 1.350 294 L HN 0.012 nan 8.230 nan 0.000 0.455 295 S N 0.508 116.237 115.700 0.049 0.000 2.603 295 S HA 0.272 4.731 4.470 -0.020 0.000 0.268 295 S C 0.163 174.806 174.600 0.072 0.000 1.317 295 S CA -0.740 57.492 58.200 0.052 0.000 1.012 295 S CB 1.144 64.371 63.200 0.046 0.000 0.926 295 S HN 0.045 nan 8.310 nan 0.000 0.539 296 L N 2.563 123.825 121.223 0.064 0.000 2.628 296 L HA 0.194 4.522 4.340 -0.020 0.000 0.274 296 L C 1.568 178.497 176.870 0.099 0.000 1.209 296 L CA 1.484 56.365 54.840 0.069 0.000 0.930 296 L CB -1.071 41.019 42.059 0.052 0.000 1.183 296 L HN 1.037 nan 8.230 nan 0.000 0.492 297 G N 3.360 112.227 108.800 0.112 0.000 2.148 297 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.254 297 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.254 297 G C 0.747 175.806 174.900 0.265 0.000 0.981 297 G CA 0.368 45.561 45.100 0.155 0.000 0.670 297 G HN 0.557 nan 8.290 nan 0.000 0.528 298 L N 0.009 121.372 121.223 0.233 0.000 2.607 298 L HA 0.277 4.605 4.340 -0.020 0.000 0.228 298 L C 2.157 179.153 176.870 0.210 0.000 1.123 298 L CA 0.544 55.550 54.840 0.275 0.000 0.890 298 L CB 0.065 42.256 42.059 0.220 0.000 1.103 298 L HN 0.396 nan 8.230 nan 0.000 0.468 299 E N 0.920 121.242 120.200 0.204 0.000 2.171 299 E HA -0.267 4.071 4.350 -0.020 0.000 0.197 299 E C 1.921 178.596 176.600 0.124 0.000 0.997 299 E CA 1.523 58.010 56.400 0.145 0.000 0.810 299 E CB 0.081 29.850 29.700 0.115 0.000 0.738 299 E HN 0.659 nan 8.360 nan 0.000 0.467 300 H N -1.574 117.487 119.070 -0.016 0.000 2.546 300 H HA -0.074 4.470 4.556 -0.019 0.000 0.277 300 H C 1.264 176.492 175.328 -0.167 0.000 1.004 300 H CA 0.683 56.654 56.048 -0.128 0.000 1.231 300 H CB -0.607 29.014 29.762 -0.235 0.000 1.382 300 H HN 0.264 nan 8.280 nan 0.000 0.580 301 F N 1.275 121.023 119.950 -0.336 0.000 2.698 301 F HA 0.232 4.748 4.527 -0.019 0.000 0.295 301 F C 1.350 177.112 175.800 -0.063 0.000 1.124 301 F CA -0.366 57.506 58.000 -0.213 0.000 1.426 301 F CB 0.402 39.263 39.000 -0.231 0.000 1.120 301 F HN -0.086 nan 8.300 nan 0.000 0.583 302 R N 0.626 121.214 120.500 0.147 0.000 2.641 302 R HA 0.271 4.599 4.340 -0.020 0.000 0.269 302 R C 0.271 176.627 176.300 0.094 0.000 1.074 302 R CA 0.304 56.476 56.100 0.119 0.000 1.133 302 R CB 0.557 30.918 30.300 0.102 0.000 1.029 302 R HN 0.029 nan 8.270 nan 0.000 0.488 303 T N -0.969 113.639 114.554 0.091 0.000 2.930 303 T HA 0.504 4.842 4.350 -0.020 0.000 0.290 303 T C -2.491 172.254 174.700 0.075 0.000 1.052 303 T CA -2.190 59.952 62.100 0.070 0.000 1.017 303 T CB 1.792 70.691 68.868 0.053 0.000 1.137 303 T HN 0.308 nan 8.240 nan 0.000 0.511 304 P HA 0.147 nan 4.420 nan 0.000 0.269 304 P C 1.180 178.537 177.300 0.096 0.000 1.215 304 P CA -0.411 62.728 63.100 0.065 0.000 0.780 304 P CB 0.488 32.214 31.700 0.043 0.000 0.898 305 V N 1.608 121.601 119.914 0.132 0.000 2.594 305 V HA -0.231 3.877 4.120 -0.020 0.000 0.253 305 V C 2.554 178.763 176.094 0.192 0.000 1.069 305 V CA 2.552 64.999 62.300 0.246 0.000 1.082 305 V CB -1.522 30.421 31.823 0.199 0.000 0.680 305 V HN 0.754 nan 8.190 nan 0.000 0.469 306 S N -0.507 115.247 115.700 0.089 0.000 2.440 306 S HA -0.236 4.222 4.470 -0.020 0.000 0.238 306 S C 1.994 176.567 174.600 -0.045 0.000 1.010 306 S CA 1.167 59.387 58.200 0.032 0.000 0.972 306 S CB -0.333 62.879 63.200 0.020 0.000 0.774 306 S HN 0.437 nan 8.310 nan 0.000 0.501 307 K N 1.727 122.087 120.400 -0.067 0.000 2.057 307 K HA 0.049 4.357 4.320 -0.020 0.000 0.206 307 K C 2.277 178.690 176.600 -0.312 0.000 1.050 307 K CA 1.471 57.679 56.287 -0.133 0.000 0.935 307 K CB -1.342 31.106 32.500 -0.086 0.000 0.715 307 K HN 0.501 nan 8.250 nan 0.000 0.439 308 G N 1.202 109.650 108.800 -0.586 0.000 2.418 308 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.217 308 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.217 308 G C 1.747 176.161 174.900 -0.810 0.000 1.158 308 G CA 0.787 44.987 45.100 -1.502 0.000 0.771 308 G HN 0.297 nan 8.290 nan 0.000 0.545 309 I N 0.490 120.873 120.570 -0.311 0.000 2.315 309 I HA -0.133 4.026 4.170 -0.020 0.000 0.248 309 I C 2.675 178.737 176.117 -0.091 0.000 1.117 309 I CA 1.446 62.710 61.300 -0.060 0.000 1.404 309 I CB -0.169 37.848 38.000 0.029 0.000 1.071 309 I HN 0.332 nan 8.210 nan 0.000 0.419 310 E N 1.682 121.807 120.200 -0.125 0.000 2.072 310 E HA -0.221 4.117 4.350 -0.020 0.000 0.191 310 E C 2.332 178.852 176.600 -0.134 0.000 0.985 310 E CA 1.296 57.632 56.400 -0.108 0.000 0.801 310 E CB -0.028 29.608 29.700 -0.106 0.000 0.750 310 E HN 0.469 nan 8.360 nan 0.000 0.452 311 I N 1.124 121.579 120.570 -0.190 0.000 2.179 311 I HA -0.277 3.881 4.170 -0.020 0.000 0.242 311 I C 2.309 178.350 176.117 -0.126 0.000 1.088 311 I CA 0.611 61.800 61.300 -0.185 0.000 1.357 311 I CB -0.192 37.675 38.000 -0.222 0.000 1.051 311 I HN 0.242 nan 8.210 nan 0.000 0.409 312 I N 0.569 121.080 120.570 -0.100 0.000 2.208 312 I HA -0.284 3.875 4.170 -0.020 0.000 0.245 312 I C 2.553 178.713 176.117 0.072 0.000 1.097 312 I CA 1.521 62.824 61.300 0.006 0.000 1.363 312 I CB -1.437 36.606 38.000 0.073 0.000 1.051 312 I HN 0.287 nan 8.210 nan 0.000 0.413 313 E N 1.372 121.612 120.200 0.067 0.000 2.114 313 E HA -0.203 4.135 4.350 -0.020 0.000 0.199 313 E C 2.096 178.780 176.600 0.140 0.000 1.008 313 E CA 1.836 58.314 56.400 0.131 0.000 0.810 313 E CB -0.638 29.092 29.700 0.051 0.000 0.739 313 E HN 0.441 nan 8.360 nan 0.000 0.456 314 G N -1.282 107.479 108.800 -0.065 0.000 2.985 314 G HA2 0.044 3.993 3.960 -0.020 0.000 0.209 314 G HA3 0.044 3.993 3.960 -0.020 0.000 0.209 314 G C 0.994 175.744 174.900 -0.249 0.000 1.165 314 G CA 0.123 45.010 45.100 -0.356 0.000 0.776 314 G HN 0.171 nan 8.290 nan 0.000 0.541 315 L N -0.565 120.651 121.223 -0.012 0.000 2.519 315 L HA 0.436 4.765 4.340 -0.020 0.000 0.194 315 L C 1.260 178.149 176.870 0.032 0.000 1.072 315 L CA -0.017 54.820 54.840 -0.005 0.000 0.845 315 L CB -0.610 41.425 42.059 -0.040 0.000 1.138 315 L HN 0.071 nan 8.230 nan 0.000 0.487 316 R N 0.625 121.154 120.500 0.048 0.000 2.502 316 R HA 0.352 4.680 4.340 -0.020 0.000 0.292 316 R C 1.110 177.281 176.300 -0.214 0.000 0.998 316 R CA 1.047 57.115 56.100 -0.054 0.000 1.056 316 R CB -0.272 30.031 30.300 0.005 0.000 0.939 316 R HN 0.495 nan 8.270 nan 0.000 0.411 317 G N 3.871 112.388 108.800 -0.471 0.000 2.990 317 G HA2 -0.396 3.552 3.960 -0.020 0.000 0.225 317 G HA3 -0.396 3.552 3.960 -0.020 0.000 0.225 317 G C 1.086 175.199 174.900 -1.313 0.000 1.304 317 G CA 0.417 44.819 45.100 -1.164 0.000 0.816 317 G HN 0.764 nan 8.290 nan 0.000 0.528 318 H N 1.840 120.443 119.070 -0.778 0.000 2.319 318 H HA 0.005 4.549 4.556 -0.020 0.000 0.299 318 H C 1.936 177.108 175.328 -0.259 0.000 1.092 318 H CA 1.876 57.695 56.048 -0.382 0.000 1.302 318 H CB -0.476 29.202 29.762 -0.140 0.000 1.373 318 H HN 0.679 nan 8.280 nan 0.000 0.497 319 T N -1.031 113.450 114.554 -0.122 0.000 2.841 319 T HA 0.363 4.701 4.350 -0.020 0.000 0.276 319 T C 0.223 174.787 174.700 -0.227 0.000 1.003 319 T CA -0.985 61.021 62.100 -0.156 0.000 0.995 319 T CB 1.712 70.491 68.868 -0.148 0.000 1.260 319 T HN 0.012 nan 8.240 nan 0.000 0.581 320 S N 0.545 116.075 115.700 -0.283 0.000 2.552 320 S HA 0.268 4.727 4.470 -0.020 0.000 0.289 320 S C 1.829 176.185 174.600 -0.408 0.000 1.304 320 S CA -0.192 57.774 58.200 -0.391 0.000 1.063 320 S CB 0.355 63.124 63.200 -0.718 0.000 0.848 320 S HN 0.966 nan 8.310 nan 0.000 0.499 321 G N 1.792 110.450 108.800 -0.237 0.000 2.469 321 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.220 321 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.220 321 G C 1.037 175.866 174.900 -0.117 0.000 1.136 321 G CA 1.226 46.246 45.100 -0.133 0.000 0.759 321 G HN 0.942 nan 8.290 nan 0.000 0.562 322 Y N -1.250 119.030 120.300 -0.034 0.000 2.583 322 Y HA 0.249 4.788 4.550 -0.018 0.000 0.293 322 Y C 2.112 178.002 175.900 -0.016 0.000 1.157 322 Y CA -0.392 57.695 58.100 -0.021 0.000 1.315 322 Y CB -0.928 37.519 38.460 -0.022 0.000 1.021 322 Y HN 0.086 nan 8.280 nan 0.000 0.536 323 C N 0.466 119.490 119.300 -0.460 0.000 2.626 323 C HA 0.276 4.725 4.460 -0.020 0.000 0.266 323 C C 0.824 175.741 174.990 -0.122 0.000 1.317 323 C CA -0.580 58.287 59.018 -0.251 0.000 1.716 323 C CB -1.072 26.479 27.740 -0.314 0.000 1.819 323 C HN 0.264 nan 8.230 nan 0.000 0.578 324 V N 4.223 124.077 119.914 -0.100 0.000 2.348 324 V HA 0.268 4.376 4.120 -0.020 0.000 0.270 324 V C -1.731 174.364 176.094 0.002 0.000 1.037 324 V CA -1.008 61.264 62.300 -0.047 0.000 0.872 324 V CB 0.636 32.425 31.823 -0.057 0.000 1.002 324 V HN 0.262 nan 8.190 nan 0.000 0.464 325 P HA 0.319 nan 4.420 nan 0.000 0.282 325 P C -0.264 177.072 177.300 0.061 0.000 1.287 325 P CA -0.414 62.711 63.100 0.042 0.000 0.792 325 P CB 0.690 32.424 31.700 0.057 0.000 1.163 326 T N 0.936 115.530 114.554 0.067 0.000 2.771 326 T HA 0.272 4.610 4.350 -0.020 0.000 0.291 326 T C -0.312 174.490 174.700 0.170 0.000 0.954 326 T CA 0.013 62.184 62.100 0.117 0.000 1.045 326 T CB -0.318 68.624 68.868 0.123 0.000 0.917 326 T HN 0.192 nan 8.240 nan 0.000 0.484 327 F N 6.459 126.405 119.950 -0.007 0.000 2.471 327 F HA 0.487 5.003 4.527 -0.020 0.000 0.365 327 F C -0.106 175.642 175.800 -0.088 0.000 1.095 327 F CA -1.278 56.695 58.000 -0.046 0.000 1.174 327 F CB 0.024 39.013 39.000 -0.018 0.000 1.105 327 F HN 0.321 nan 8.300 nan 0.000 0.535 328 V N 5.644 125.227 119.914 -0.551 0.000 2.769 328 V HA 0.744 4.852 4.120 -0.020 0.000 0.312 328 V C -0.965 174.739 176.094 -0.649 0.000 1.061 328 V CA -0.988 60.932 62.300 -0.633 0.000 0.931 328 V CB 1.096 32.543 31.823 -0.627 0.000 1.010 328 V HN 0.791 nan 8.190 nan 0.000 0.433 329 V N 1.722 121.332 119.914 -0.507 0.000 2.350 329 V HA 0.510 4.619 4.120 -0.020 0.000 0.276 329 V C -0.212 175.782 176.094 -0.166 0.000 1.028 329 V CA -0.061 62.063 62.300 -0.292 0.000 0.860 329 V CB 1.050 32.726 31.823 -0.245 0.000 0.990 329 V HN 1.034 nan 8.190 nan 0.000 0.453 330 D N 6.004 126.359 120.400 -0.074 0.000 2.346 330 D HA 0.343 4.971 4.640 -0.020 0.000 0.260 330 D C 0.519 176.779 176.300 -0.066 0.000 1.252 330 D CA 0.443 54.415 54.000 -0.046 0.000 0.895 330 D CB 1.390 42.186 40.800 -0.006 0.000 1.097 330 D HN 0.999 nan 8.370 nan 0.000 0.489 331 A N 5.489 128.262 122.820 -0.078 0.000 2.522 331 A HA 0.284 4.593 4.320 -0.020 0.000 0.256 331 A C -2.109 175.407 177.584 -0.114 0.000 1.086 331 A CA -0.925 51.057 52.037 -0.091 0.000 0.763 331 A CB -0.023 18.923 19.000 -0.090 0.000 1.024 331 A HN 0.392 nan 8.150 nan 0.000 0.502 332 P HA 0.266 nan 4.420 nan 0.000 0.265 332 P C 1.079 178.241 177.300 -0.230 0.000 1.193 332 P CA 1.743 64.767 63.100 -0.127 0.000 0.765 332 P CB 0.736 32.390 31.700 -0.077 0.000 0.823 333 G N 2.343 110.878 108.800 -0.442 0.000 2.176 333 G HA2 -0.061 3.888 3.960 -0.020 0.000 0.232 333 G HA3 -0.061 3.888 3.960 -0.020 0.000 0.232 333 G C 0.771 175.219 174.900 -0.752 0.000 0.986 333 G CA 0.210 44.811 45.100 -0.832 0.000 0.643 333 G HN 1.039 nan 8.290 nan 0.000 0.522 334 G N -0.858 107.696 108.800 -0.409 0.000 2.136 334 G HA2 0.142 4.090 3.960 -0.020 0.000 0.242 334 G HA3 0.142 4.090 3.960 -0.020 0.000 0.242 334 G C 1.648 176.430 174.900 -0.197 0.000 0.989 334 G CA 1.160 46.127 45.100 -0.221 0.000 0.682 334 G HN 1.938 nan 8.290 nan 0.000 0.522 335 G N -0.288 108.410 108.800 -0.171 0.000 2.679 335 G HA2 0.525 4.473 3.960 -0.020 0.000 0.212 335 G HA3 0.525 4.473 3.960 -0.020 0.000 0.212 335 G C 1.474 176.325 174.900 -0.082 0.000 1.137 335 G CA 1.551 46.581 45.100 -0.117 0.000 0.787 335 G HN 2.161 nan 8.290 nan 0.000 0.534 336 G N -0.228 108.510 108.800 -0.103 0.000 2.698 336 G HA2 -0.185 3.764 3.960 -0.020 0.000 0.225 336 G HA3 -0.185 3.764 3.960 -0.020 0.000 0.225 336 G C -0.412 174.524 174.900 0.060 0.000 1.345 336 G CA -0.560 44.548 45.100 0.012 0.000 0.871 336 G HN 0.464 nan 8.290 nan 0.000 0.540 337 K N 0.906 121.379 120.400 0.121 0.000 2.310 337 K HA 0.476 4.784 4.320 -0.020 0.000 0.290 337 K C -0.113 176.424 176.600 -0.104 0.000 1.077 337 K CA 0.127 56.366 56.287 -0.081 0.000 0.922 337 K CB 0.768 33.107 32.500 -0.269 0.000 1.057 337 K HN 0.456 nan 8.250 nan 0.000 0.479 338 T N 5.708 120.179 114.554 -0.138 0.000 2.749 338 T HA 0.275 4.614 4.350 -0.020 0.000 0.287 338 T C -2.372 172.215 174.700 -0.188 0.000 0.970 338 T CA -1.881 60.145 62.100 -0.124 0.000 0.980 338 T CB 1.104 69.910 68.868 -0.103 0.000 0.924 338 T HN 0.311 nan 8.240 nan 0.000 0.456 339 P HA 0.508 nan 4.420 nan 0.000 0.278 339 P C -0.795 176.436 177.300 -0.116 0.000 1.238 339 P CA -0.401 62.621 63.100 -0.130 0.000 0.794 339 P CB 0.882 32.559 31.700 -0.040 0.000 0.955 343 N N -0.138 118.381 118.700 -0.302 0.000 2.426 343 N HA 0.352 5.080 4.740 -0.020 0.000 0.275 343 N C -0.467 174.829 175.510 -0.358 0.000 1.019 343 N CA -0.407 52.527 53.050 -0.194 0.000 0.941 343 N CB 0.970 39.400 38.487 -0.097 0.000 1.123 343 N HN 0.398 nan 8.380 nan 0.000 0.486 344 Y N 0.279 120.593 120.300 0.023 0.000 2.483 344 Y HA 0.217 4.756 4.550 -0.019 0.000 0.258 344 Y C 0.446 176.354 175.900 0.013 0.000 1.083 344 Y CA -0.310 57.804 58.100 0.023 0.000 1.283 344 Y CB 0.749 39.225 38.460 0.027 0.000 1.178 344 Y HN 0.261 nan 8.280 nan 0.000 0.515 345 V N 3.679 123.671 119.914 0.130 0.000 2.432 345 V HA 0.081 4.189 4.120 -0.020 0.000 0.275 345 V C 0.970 177.088 176.094 0.040 0.000 1.043 345 V CA -0.108 62.236 62.300 0.073 0.000 0.925 345 V CB 0.970 32.824 31.823 0.053 0.000 0.985 345 V HN 0.350 nan 8.190 nan 0.000 0.466 346 I N 1.329 121.919 120.570 0.033 0.000 4.032 346 I HA 0.452 4.610 4.170 -0.020 0.000 0.313 346 I C 0.748 176.875 176.117 0.017 0.000 1.272 346 I CA 0.326 61.636 61.300 0.017 0.000 1.307 346 I CB 0.854 38.861 38.000 0.011 0.000 1.155 346 I HN 0.542 nan 8.210 nan 0.000 0.431 347 S N 0.144 115.857 115.700 0.022 0.000 2.643 347 S HA 0.596 5.054 4.470 -0.020 0.000 0.270 347 S C -1.851 172.762 174.600 0.023 0.000 1.166 347 S CA -0.540 57.672 58.200 0.020 0.000 0.815 347 S CB 1.734 64.945 63.200 0.018 0.000 1.139 347 S HN 0.570 nan 8.310 nan 0.000 0.472 348 Q N 0.014 119.827 119.800 0.022 0.000 2.633 348 Q HA 0.701 5.029 4.340 -0.020 0.000 0.289 348 Q C -1.351 174.663 176.000 0.024 0.000 0.940 348 Q CA -0.918 54.897 55.803 0.021 0.000 0.785 348 Q CB 1.151 29.902 28.738 0.021 0.000 1.467 348 Q HN 0.759 nan 8.270 nan 0.000 0.401 349 S N -0.912 114.795 115.700 0.011 0.000 2.851 349 S HA 0.370 4.828 4.470 -0.020 0.000 0.313 349 S C 0.860 175.475 174.600 0.025 0.000 1.163 349 S CA 0.024 58.247 58.200 0.038 0.000 0.850 349 S CB 0.429 63.649 63.200 0.034 0.000 1.245 349 S HN 0.942 nan 8.310 nan 0.000 0.558 350 H N 0.905 119.986 119.070 0.018 0.000 2.457 350 H HA -0.007 4.538 4.556 -0.020 0.000 0.297 350 H C 0.123 175.465 175.328 0.023 0.000 1.092 350 H CA 1.959 58.020 56.048 0.021 0.000 1.309 350 H CB -0.514 29.259 29.762 0.019 0.000 1.382 350 H HN 0.780 nan 8.280 nan 0.000 0.535 351 D N -0.732 119.313 120.400 -0.592 0.000 2.636 351 D HA 0.227 4.856 4.640 -0.020 0.000 0.270 351 D C -0.273 175.900 176.300 -0.213 0.000 1.430 351 D CA -0.510 53.279 54.000 -0.351 0.000 0.796 351 D CB 0.248 40.802 40.800 -0.410 0.000 1.117 351 D HN 0.227 nan 8.370 nan 0.000 0.480 352 K N -0.180 120.133 120.400 -0.146 0.000 2.469 352 K HA 0.666 4.974 4.320 -0.020 0.000 0.254 352 K C -1.338 175.266 176.600 0.007 0.000 0.939 352 K CA -1.036 55.217 56.287 -0.057 0.000 0.812 352 K CB 3.353 35.814 32.500 -0.066 0.000 1.301 352 K HN -0.177 nan 8.250 nan 0.000 0.433 353 V N 3.204 123.158 119.914 0.068 0.000 2.487 353 V HA 0.399 4.508 4.120 -0.020 0.000 0.298 353 V C -0.497 175.639 176.094 0.070 0.000 1.028 353 V CA -0.975 61.365 62.300 0.067 0.000 0.860 353 V CB 1.542 33.408 31.823 0.072 0.000 0.991 353 V HN 0.601 nan 8.190 nan 0.000 0.427 354 I N 5.884 126.482 120.570 0.047 0.000 2.331 354 I HA 0.518 4.676 4.170 -0.020 0.000 0.292 354 I C -0.273 175.874 176.117 0.051 0.000 0.998 354 I CA -0.307 61.019 61.300 0.045 0.000 1.267 354 I CB 1.257 39.275 38.000 0.029 0.000 1.386 354 I HN 0.423 nan 8.210 nan 0.000 0.476 355 L N 6.532 127.792 121.223 0.061 0.000 2.341 355 L HA 0.614 4.943 4.340 -0.020 0.000 0.267 355 L C -0.102 176.815 176.870 0.078 0.000 1.009 355 L CA -0.738 54.148 54.840 0.078 0.000 0.819 355 L CB 2.046 44.152 42.059 0.079 0.000 1.323 355 L HN 0.626 nan 8.230 nan 0.000 0.425 356 R N 0.473 121.039 120.500 0.110 0.000 2.832 356 R HA 0.751 5.079 4.340 -0.020 0.000 0.271 356 R C -0.867 175.554 176.300 0.202 0.000 0.996 356 R CA -0.737 55.423 56.100 0.101 0.000 0.977 356 R CB 1.059 31.392 30.300 0.054 0.000 1.168 356 R HN 0.632 nan 8.270 nan 0.000 0.482 357 N N 0.890 119.679 118.700 0.149 0.000 2.890 357 N HA 0.163 4.891 4.740 -0.020 0.000 0.317 357 N C 0.483 176.119 175.510 0.211 0.000 1.355 357 N CA -0.973 52.212 53.050 0.226 0.000 0.803 357 N CB 0.013 38.562 38.487 0.102 0.000 1.465 357 N HN 0.696 nan 8.380 nan 0.000 0.591 358 F N -0.574 119.442 119.950 0.110 0.000 2.202 358 F HA 0.089 4.604 4.527 -0.019 0.000 0.301 358 F C 1.352 177.158 175.800 0.011 0.000 1.082 358 F CA 1.022 59.057 58.000 0.058 0.000 1.313 358 F CB -0.367 38.530 39.000 -0.171 0.000 1.024 358 F HN 0.486 nan 8.300 nan 0.000 0.495 359 E N 0.473 120.211 120.200 -0.769 0.000 2.427 359 E HA 0.125 4.464 4.350 -0.020 0.000 0.196 359 E C 1.810 178.282 176.600 -0.213 0.000 1.028 359 E CA 0.515 56.586 56.400 -0.548 0.000 0.864 359 E CB -0.231 29.062 29.700 -0.678 0.000 0.813 359 E HN 0.663 nan 8.360 nan 0.000 0.514 360 G N 0.996 109.719 108.800 -0.127 0.000 2.143 360 G HA2 -0.269 3.680 3.960 -0.020 0.000 0.249 360 G HA3 -0.269 3.680 3.960 -0.020 0.000 0.249 360 G C 0.302 175.165 174.900 -0.062 0.000 0.981 360 G CA 0.124 45.188 45.100 -0.060 0.000 0.665 360 G HN 0.156 nan 8.290 nan 0.000 0.528 361 V N 1.294 121.153 119.914 -0.092 0.000 2.572 361 V HA 0.437 4.546 4.120 -0.020 0.000 0.291 361 V C 0.953 177.035 176.094 -0.021 0.000 1.039 361 V CA 0.177 62.439 62.300 -0.063 0.000 1.055 361 V CB 1.340 33.112 31.823 -0.085 0.000 0.969 361 V HN 0.313 nan 8.190 nan 0.000 0.482 362 I N 5.149 125.713 120.570 -0.010 0.000 2.378 362 I HA 0.499 4.657 4.170 -0.020 0.000 0.291 362 I C 0.340 176.464 176.117 0.012 0.000 0.992 362 I CA 0.077 61.383 61.300 0.009 0.000 1.154 362 I CB 1.780 39.784 38.000 0.006 0.000 1.315 362 I HN 0.740 nan 8.210 nan 0.000 0.448 363 T N 1.361 115.930 114.554 0.026 0.000 2.858 363 T HA 0.529 4.867 4.350 -0.020 0.000 0.285 363 T C -0.407 174.318 174.700 0.041 0.000 1.052 363 T CA -0.845 61.272 62.100 0.028 0.000 1.009 363 T CB 1.800 70.691 68.868 0.038 0.000 1.241 363 T HN 0.366 nan 8.240 nan 0.000 0.542 364 T N 1.575 116.151 114.554 0.037 0.000 2.786 364 T HA 0.431 4.770 4.350 -0.020 0.000 0.283 364 T C -1.528 173.207 174.700 0.059 0.000 0.992 364 T CA -0.460 61.662 62.100 0.036 0.000 0.954 364 T CB 0.406 69.272 68.868 -0.003 0.000 0.934 364 T HN 0.566 nan 8.240 nan 0.000 0.440 365 Y N 2.700 122.987 120.300 -0.022 0.000 2.341 365 Y HA 0.460 4.998 4.550 -0.019 0.000 0.340 365 Y C -0.007 175.868 175.900 -0.041 0.000 0.997 365 Y CA -0.583 57.501 58.100 -0.028 0.000 1.149 365 Y CB 0.803 39.247 38.460 -0.027 0.000 1.171 365 Y HN 0.564 nan 8.280 nan 0.000 0.494 366 S N 5.817 121.175 115.700 -0.569 0.000 2.489 366 S HA 0.250 4.708 4.470 -0.020 0.000 0.277 366 S C -0.489 173.837 174.600 -0.456 0.000 1.230 366 S CA -0.799 57.169 58.200 -0.387 0.000 1.053 366 S CB 0.549 63.575 63.200 -0.289 0.000 0.955 366 S HN 0.684 nan 8.310 nan 0.000 0.488 367 E N 3.139 123.241 120.200 -0.164 0.000 2.283 367 E HA 0.317 4.655 4.350 -0.020 0.000 0.267 367 E C -2.179 174.394 176.600 -0.044 0.000 1.045 367 E CA -2.075 54.304 56.400 -0.034 0.000 0.884 367 E CB 0.310 30.026 29.700 0.028 0.000 1.106 367 E HN 0.363 nan 8.360 nan 0.000 0.408 368 P HA 0.040 nan 4.420 nan 0.000 0.271 368 P C -0.406 176.931 177.300 0.063 0.000 1.216 368 P CA 0.104 63.227 63.100 0.039 0.000 0.771 368 P CB 0.673 32.434 31.700 0.102 0.000 0.864 369 I N 2.475 123.078 120.570 0.055 0.000 2.638 369 I HA -0.015 4.143 4.170 -0.020 0.000 0.286 369 I C 0.334 176.509 176.117 0.097 0.000 1.088 369 I CA -0.167 61.177 61.300 0.073 0.000 1.397 369 I CB -0.281 37.751 38.000 0.054 0.000 1.414 369 I HN 0.596 nan 8.210 nan 0.000 0.566 370 N N 3.955 122.718 118.700 0.105 0.000 2.738 370 N HA -0.304 4.424 4.740 -0.020 0.000 0.249 370 N C -0.996 174.585 175.510 0.117 0.000 1.047 370 N CA 0.327 53.432 53.050 0.093 0.000 0.707 370 N CB -1.333 37.186 38.487 0.053 0.000 0.937 370 N HN 0.518 nan 8.380 nan 0.000 0.545 371 Y N 1.110 121.427 120.300 0.028 0.000 2.359 371 Y HA 0.360 4.898 4.550 -0.020 0.000 0.330 371 Y C 0.494 176.408 175.900 0.022 0.000 1.143 371 Y CA 0.410 58.526 58.100 0.026 0.000 1.318 371 Y CB 1.184 39.663 38.460 0.031 0.000 1.234 371 Y HN 0.078 nan 8.280 nan 0.000 0.522 372 T N 7.499 121.630 114.554 -0.706 0.000 2.909 372 T HA 0.502 4.840 4.350 -0.020 0.000 0.299 372 T C -2.893 171.197 174.700 -1.018 0.000 1.073 372 T CA -2.031 59.660 62.100 -0.681 0.000 0.999 372 T CB 1.114 69.820 68.868 -0.271 0.000 1.098 372 T HN 0.507 nan 8.240 nan 0.000 0.477 373 P HA 0.276 nan 4.420 nan 0.000 0.266 373 P C 0.588 177.754 177.300 -0.224 0.000 1.195 373 P CA -0.052 62.836 63.100 -0.353 0.000 0.768 373 P CB 0.429 32.098 31.700 -0.052 0.000 0.838 374 G N 0.677 109.406 108.800 -0.118 0.000 3.126 374 G HA2 0.003 3.951 3.960 -0.020 0.000 0.224 374 G HA3 0.003 3.951 3.960 -0.020 0.000 0.224 374 G C 0.149 175.034 174.900 -0.025 0.000 1.142 374 G CA 0.047 45.106 45.100 -0.069 0.000 0.759 374 G HN 0.655 nan 8.290 nan 0.000 0.550 375 C N 1.458 120.752 119.300 -0.009 0.000 2.629 375 C HA 0.329 4.777 4.460 -0.020 0.000 0.410 375 C C 0.836 175.823 174.990 -0.005 0.000 1.339 375 C CA -0.389 58.631 59.018 0.003 0.000 1.810 375 C CB -0.806 26.943 27.740 0.015 0.000 2.549 375 C HN 0.443 nan 8.230 nan 0.000 0.589 376 N N 3.461 122.159 118.700 -0.003 0.000 2.328 376 N HA 0.167 4.896 4.740 -0.020 0.000 0.247 376 N C 0.437 175.947 175.510 -0.000 0.000 1.165 376 N CA -0.303 52.744 53.050 -0.004 0.000 0.873 376 N CB 0.074 38.557 38.487 -0.006 0.000 1.125 376 N HN 0.882 nan 8.380 nan 0.000 0.513 377 C N -0.742 118.560 119.300 0.002 0.000 2.801 377 C HA 0.119 4.567 4.460 -0.020 0.000 0.376 377 C C 1.744 176.736 174.990 0.003 0.000 1.323 377 C CA -0.419 58.601 59.018 0.004 0.000 2.170 377 C CB 0.659 28.403 27.740 0.006 0.000 2.650 377 C HN 0.386 nan 8.230 nan 0.000 0.736 378 D N 0.014 120.416 120.400 0.004 0.000 2.219 378 D HA -0.117 4.511 4.640 -0.020 0.000 0.205 378 D C 2.075 178.378 176.300 0.005 0.000 0.970 378 D CA 1.628 55.630 54.000 0.004 0.000 0.851 378 D CB -0.198 40.605 40.800 0.004 0.000 0.943 378 D HN 0.649 nan 8.370 nan 0.000 0.488 379 V N -0.319 119.598 119.914 0.006 0.000 2.446 379 V HA -0.150 3.958 4.120 -0.020 0.000 0.244 379 V C 2.244 178.341 176.094 0.005 0.000 1.039 379 V CA 1.239 63.544 62.300 0.007 0.000 1.045 379 V CB -0.505 31.323 31.823 0.009 0.000 0.681 379 V HN 0.195 nan 8.190 nan 0.000 0.459 380 C N 2.060 121.362 119.300 0.004 0.000 2.411 380 C HA -0.095 4.354 4.460 -0.020 0.000 0.279 380 C C 2.810 177.799 174.990 -0.002 0.000 1.288 380 C CA 1.865 60.884 59.018 0.002 0.000 1.764 380 C CB -1.646 26.095 27.740 0.001 0.000 1.974 380 C HN 0.836 nan 8.230 nan 0.000 0.498 381 T N -2.756 111.797 114.554 -0.001 0.000 3.107 381 T HA 0.362 4.700 4.350 -0.020 0.000 0.249 381 T C 1.451 176.151 174.700 -0.001 0.000 1.096 381 T CA 1.075 63.174 62.100 -0.003 0.000 1.012 381 T CB -0.047 68.819 68.868 -0.003 0.000 0.977 381 T HN 0.888 nan 8.240 nan 0.000 0.527 382 G N 2.139 110.940 108.800 0.002 0.000 2.148 382 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.254 382 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.254 382 G C 0.890 175.793 174.900 0.004 0.000 0.981 382 G CA 0.421 45.523 45.100 0.003 0.000 0.670 382 G HN 0.546 nan 8.290 nan 0.000 0.528 383 K N 0.063 120.465 120.400 0.003 0.000 2.288 383 K HA -0.006 4.303 4.320 -0.020 0.000 0.201 383 K C 1.213 177.816 176.600 0.005 0.000 1.048 383 K CA 1.518 57.807 56.287 0.003 0.000 0.956 383 K CB 0.062 32.563 32.500 0.002 0.000 0.746 383 K HN 0.773 nan 8.250 nan 0.000 0.461 384 K N 0.558 120.962 120.400 0.006 0.000 2.508 384 K HA 0.351 4.659 4.320 -0.020 0.000 0.260 384 K C -1.502 175.106 176.600 0.012 0.000 0.949 384 K CA -0.973 55.319 56.287 0.009 0.000 0.834 384 K CB 1.985 34.490 32.500 0.008 0.000 1.365 384 K HN -0.300 nan 8.250 nan 0.000 0.437 385 K N 1.400 121.809 120.400 0.016 0.000 2.156 385 K HA 0.420 4.728 4.320 -0.020 0.000 0.271 385 K C -0.915 175.705 176.600 0.033 0.000 0.995 385 K CA -1.005 55.297 56.287 0.024 0.000 0.890 385 K CB 2.011 34.528 32.500 0.028 0.000 1.073 385 K HN 0.455 nan 8.250 nan 0.000 0.454 386 V N 2.408 122.344 119.914 0.037 0.000 2.531 386 V HA 0.312 4.420 4.120 -0.020 0.000 0.301 386 V C -1.204 174.934 176.094 0.072 0.000 1.034 386 V CA -0.692 61.640 62.300 0.052 0.000 0.865 386 V CB 1.292 33.134 31.823 0.032 0.000 0.995 386 V HN 0.912 nan 8.190 nan 0.000 0.424 387 H N 6.245 125.317 119.070 0.002 0.000 2.646 387 H HA 0.588 5.132 4.556 -0.020 0.000 0.325 387 H C -0.461 174.870 175.328 0.006 0.000 1.075 387 H CA -0.052 55.998 56.048 0.003 0.000 1.421 387 H CB 0.950 30.712 29.762 0.001 0.000 1.461 387 H HN 0.674 nan 8.280 nan 0.000 0.525 388 K N 4.600 124.693 120.400 -0.511 0.000 2.270 388 K HA 0.285 4.593 4.320 -0.020 0.000 0.255 388 K C -0.781 175.427 176.600 -0.654 0.000 0.936 388 K CA -1.027 55.001 56.287 -0.432 0.000 0.809 388 K CB 2.605 34.989 32.500 -0.194 0.000 1.131 388 K HN 0.397 nan 8.250 nan 0.000 0.427 389 V N 2.007 121.694 119.914 -0.379 0.000 2.775 389 V HA 0.280 4.388 4.120 -0.020 0.000 0.299 389 V C 1.302 177.339 176.094 -0.097 0.000 1.062 389 V CA 1.413 63.606 62.300 -0.177 0.000 1.063 389 V CB 0.618 32.438 31.823 -0.006 0.000 0.994 389 V HN 1.065 nan 8.190 nan 0.000 0.483 390 G N 3.470 112.246 108.800 -0.041 0.000 2.550 390 G HA2 -0.256 3.693 3.960 -0.020 0.000 0.277 390 G HA3 -0.256 3.693 3.960 -0.020 0.000 0.277 390 G C 0.988 175.872 174.900 -0.027 0.000 1.190 390 G CA 0.910 46.000 45.100 -0.017 0.000 0.971 390 G HN 1.668 nan 8.290 nan 0.000 0.559 391 V N 0.343 120.245 119.914 -0.019 0.000 2.548 391 V HA 0.262 4.370 4.120 -0.020 0.000 0.249 391 V C 3.119 179.197 176.094 -0.026 0.000 1.055 391 V CA 3.003 65.292 62.300 -0.018 0.000 1.065 391 V CB -1.033 30.784 31.823 -0.010 0.000 0.681 391 V HN 2.252 nan 8.190 nan 0.000 0.462 392 A N 0.834 123.632 122.820 -0.035 0.000 1.940 392 A HA -0.027 4.281 4.320 -0.020 0.000 0.219 392 A C 2.427 179.973 177.584 -0.064 0.000 1.176 392 A CA 2.011 54.022 52.037 -0.045 0.000 0.631 392 A CB -1.621 17.349 19.000 -0.050 0.000 0.814 392 A HN 0.791 nan 8.150 nan 0.000 0.446 393 G N -0.121 108.624 108.800 -0.092 0.000 2.476 393 G HA2 -0.195 3.753 3.960 -0.020 0.000 0.218 393 G HA3 -0.195 3.753 3.960 -0.020 0.000 0.218 393 G C 1.351 176.223 174.900 -0.047 0.000 1.164 393 G CA 1.292 46.330 45.100 -0.104 0.000 0.768 393 G HN 0.355 nan 8.290 nan 0.000 0.560 394 L N -0.090 121.115 121.223 -0.028 0.000 2.042 394 L HA 0.017 4.345 4.340 -0.020 0.000 0.210 394 L C 2.769 179.633 176.870 -0.009 0.000 1.076 394 L CA 0.923 55.756 54.840 -0.012 0.000 0.749 394 L CB -1.022 41.033 42.059 -0.007 0.000 0.893 394 L HN 0.104 nan 8.230 nan 0.000 0.432 395 L N -0.748 120.467 121.223 -0.012 0.000 2.141 395 L HA -0.123 4.205 4.340 -0.020 0.000 0.209 395 L C 1.982 178.849 176.870 -0.005 0.000 1.094 395 L CA 1.247 56.084 54.840 -0.005 0.000 0.763 395 L CB -1.234 40.822 42.059 -0.006 0.000 0.908 395 L HN 0.347 nan 8.230 nan 0.000 0.437 396 N N -0.103 118.587 118.700 -0.017 0.000 2.521 396 N HA 0.009 4.737 4.740 -0.020 0.000 0.188 396 N C 1.192 176.699 175.510 -0.005 0.000 1.146 396 N CA 0.869 53.909 53.050 -0.016 0.000 0.893 396 N CB 0.103 38.567 38.487 -0.037 0.000 0.975 396 N HN 0.352 nan 8.380 nan 0.000 0.451 397 G N -0.085 108.714 108.800 -0.002 0.000 2.141 397 G HA2 -0.243 3.705 3.960 -0.020 0.000 0.242 397 G HA3 -0.243 3.705 3.960 -0.020 0.000 0.242 397 G C -0.652 174.253 174.900 0.009 0.000 0.982 397 G CA 0.006 45.110 45.100 0.005 0.000 0.662 397 G HN 0.516 nan 8.290 nan 0.000 0.527 398 E N 0.477 120.680 120.200 0.006 0.000 2.035 398 E HA 0.524 4.862 4.350 -0.020 0.000 0.271 398 E C 0.908 177.520 176.600 0.019 0.000 0.953 398 E CA -0.093 56.320 56.400 0.020 0.000 0.777 398 E CB 1.088 30.807 29.700 0.033 0.000 1.104 398 E HN 1.492 nan 8.360 nan 0.000 0.408 402 L N 2.254 123.480 121.223 0.005 0.000 2.265 402 L HA 0.491 4.820 4.340 -0.020 0.000 0.289 402 L C 0.007 176.879 176.870 0.003 0.000 1.033 402 L CA -0.210 54.633 54.840 0.005 0.000 0.814 402 L CB 1.385 43.446 42.059 0.003 0.000 1.203 402 L HN 0.748 nan 8.230 nan 0.000 0.423 403 E N 3.912 124.114 120.200 0.003 0.000 2.179 403 E HA 0.454 4.792 4.350 -0.020 0.000 0.275 403 E C -2.279 174.322 176.600 0.000 0.000 0.945 403 E CA -1.967 54.434 56.400 0.002 0.000 0.792 403 E CB 1.202 30.903 29.700 0.002 0.000 1.125 403 E HN 0.363 nan 8.360 nan 0.000 0.397 404 P HA -0.014 nan 4.420 nan 0.000 0.271 404 P C -0.532 176.768 177.300 -0.001 0.000 1.216 404 P CA -0.523 62.575 63.100 -0.002 0.000 0.776 404 P CB 0.421 32.119 31.700 -0.003 0.000 0.881 405 V N 0.282 120.195 119.914 -0.001 0.000 2.673 405 V HA 0.369 4.477 4.120 -0.020 0.000 0.303 405 V C 1.253 177.347 176.094 -0.001 0.000 1.046 405 V CA 0.571 62.870 62.300 -0.001 0.000 1.126 405 V CB -0.211 31.611 31.823 -0.001 0.000 0.934 405 V HN 1.011 nan 8.190 nan 0.000 0.487 406 G N 3.210 112.010 108.800 -0.000 0.000 2.179 406 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.260 406 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.260 406 G C 0.194 175.094 174.900 -0.000 0.000 0.977 406 G CA 0.131 45.231 45.100 -0.000 0.000 0.641 406 G HN 1.298 nan 8.290 nan 0.000 0.533 407 L N 1.487 122.710 121.223 -0.000 0.000 2.737 407 L HA -0.003 4.325 4.340 -0.020 0.000 0.279 407 L C 1.687 178.557 176.870 0.000 0.000 1.200 407 L CA 1.326 56.166 54.840 -0.000 0.000 0.952 407 L CB 0.121 42.180 42.059 0.000 0.000 1.240 407 L HN 0.508 nan 8.230 nan 0.000 0.486 408 E N 4.047 124.247 120.200 0.000 0.000 2.204 408 E HA -0.237 4.101 4.350 -0.020 0.000 0.194 408 E C 1.749 178.349 176.600 0.001 0.000 0.989 408 E CA 0.774 57.174 56.400 0.000 0.000 0.824 408 E CB 0.154 29.854 29.700 0.000 0.000 0.756 408 E HN 0.626 nan 8.360 nan 0.000 0.477 409 R N 1.216 121.717 120.500 0.001 0.000 2.120 409 R HA -0.090 4.239 4.340 -0.020 0.000 0.234 409 R C 1.597 177.898 176.300 0.001 0.000 1.123 409 R CA 1.137 57.237 56.100 0.001 0.000 0.975 409 R CB 0.083 30.384 30.300 0.001 0.000 0.866 409 R HN 0.024 nan 8.270 nan 0.000 0.446 410 N N 0.719 119.419 118.700 0.001 0.000 2.512 410 N HA -0.056 4.673 4.740 -0.020 0.000 0.183 410 N C -0.085 175.425 175.510 0.001 0.000 1.073 410 N CA 0.706 53.756 53.050 0.001 0.000 0.911 410 N CB 0.126 38.614 38.487 0.001 0.000 0.964 410 N HN 0.254 nan 8.380 nan 0.000 0.447 411 K N 0.000 120.400 120.400 0.001 0.000 2.780 411 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 411 K CA 0.000 56.287 56.287 0.000 0.000 0.838 411 K CB 0.000 32.500 32.500 0.000 0.000 1.064 411 K HN 0.000 nan 8.250 nan 0.000 0.543