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_B 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 EPVGLERNKR 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 0.000 175.545 175.510 0.059 0.000 1.280 3 N CA 0.000 53.110 53.050 0.100 0.000 0.885 3 N CB 0.000 38.554 38.487 0.112 0.000 1.341 4 R N 1.023 121.522 120.500 -0.002 0.000 2.236 4 R HA -0.052 4.294 4.340 0.009 0.000 0.208 4 R C 2.095 178.365 176.300 -0.050 0.000 1.036 4 R CA 0.892 56.989 56.100 -0.006 0.000 1.001 4 R CB -0.030 30.272 30.300 0.004 0.000 0.896 4 R HN 0.529 nan 8.270 nan 0.000 0.464 5 R N -0.134 120.246 120.500 -0.201 0.000 2.127 5 R HA -0.172 4.174 4.340 0.009 0.000 0.238 5 R C 0.959 177.013 176.300 -0.410 0.000 1.134 5 R CA 1.768 57.612 56.100 -0.426 0.000 0.975 5 R CB -0.655 28.953 30.300 -1.155 0.000 0.865 5 R HN 0.216 nan 8.270 nan 0.000 0.447 6 Y N 0.408 120.633 120.300 -0.125 0.000 2.420 6 Y HA 0.168 4.721 4.550 0.006 0.000 0.292 6 Y C 1.768 177.638 175.900 -0.050 0.000 1.119 6 Y CA 0.813 58.859 58.100 -0.090 0.000 1.229 6 Y CB -0.010 38.397 38.460 -0.089 0.000 1.026 6 Y HN 0.161 nan 8.280 nan 0.000 0.554 7 E N 0.163 120.410 120.200 0.078 0.000 2.076 7 E HA -0.061 4.294 4.350 0.009 0.000 0.190 7 E C 1.906 178.486 176.600 -0.033 0.000 0.979 7 E CA 0.961 57.377 56.400 0.026 0.000 0.807 7 E CB -0.205 29.503 29.700 0.014 0.000 0.761 7 E HN 0.378 nan 8.360 nan 0.000 0.454 8 L N -1.007 120.151 121.223 -0.108 0.000 2.202 8 L HA 0.107 4.452 4.340 0.009 0.000 0.205 8 L C 0.220 176.727 176.870 -0.606 0.000 1.083 8 L CA 0.444 55.072 54.840 -0.355 0.000 0.790 8 L CB 0.239 41.993 42.059 -0.507 0.000 0.942 8 L HN 0.070 nan 8.230 nan 0.000 0.452 9 F N -0.741 119.253 119.950 0.073 0.000 2.564 9 F HA 0.283 4.815 4.527 0.009 0.000 0.329 9 F C 1.178 177.000 175.800 0.036 0.000 1.458 9 F CA -0.562 57.504 58.000 0.110 0.000 1.117 9 F CB 0.370 39.466 39.000 0.160 0.000 1.383 9 F HN -0.272 nan 8.300 nan 0.000 0.571 10 K N 0.163 120.662 120.400 0.164 0.000 2.097 10 K HA -0.101 4.225 4.320 0.009 0.000 0.205 10 K C 0.931 177.616 176.600 0.142 0.000 1.050 10 K CA 1.330 57.703 56.287 0.144 0.000 0.938 10 K CB 0.170 32.728 32.500 0.098 0.000 0.718 10 K HN 0.258 nan 8.250 nan 0.000 0.442 11 D N 0.041 120.534 120.400 0.155 0.000 2.328 11 D HA 0.023 4.669 4.640 0.009 0.000 0.221 11 D C -0.730 175.644 176.300 0.123 0.000 1.072 11 D CA 0.213 54.291 54.000 0.129 0.000 0.850 11 D CB 0.588 41.467 40.800 0.132 0.000 0.922 11 D HN -0.109 nan 8.370 nan 0.000 0.516 12 V N 2.104 122.092 119.914 0.124 0.000 2.364 12 V HA 0.095 4.220 4.120 0.009 0.000 0.272 12 V C 0.839 176.899 176.094 -0.056 0.000 1.036 12 V CA -0.770 61.544 62.300 0.023 0.000 0.880 12 V CB 1.168 33.007 31.823 0.027 0.000 0.991 12 V HN 0.136 nan 8.190 nan 0.000 0.460 13 S N 3.311 118.961 115.700 -0.083 0.000 2.569 13 S HA 0.023 4.498 4.470 0.009 0.000 0.274 13 S C 0.880 175.440 174.600 -0.066 0.000 1.353 13 S CA -0.258 57.906 58.200 -0.060 0.000 1.023 13 S CB 0.577 63.742 63.200 -0.058 0.000 0.876 13 S HN 0.703 nan 8.310 nan 0.000 0.540 14 D N 1.713 122.108 120.400 -0.008 0.000 2.144 14 D HA -0.083 4.563 4.640 0.009 0.000 0.199 14 D C 2.250 178.556 176.300 0.011 0.000 0.984 14 D CA 1.611 55.634 54.000 0.039 0.000 0.834 14 D CB -0.923 39.910 40.800 0.055 0.000 0.955 14 D HN 0.713 nan 8.370 nan 0.000 0.465 15 A N 1.692 124.491 122.820 -0.035 0.000 1.873 15 A HA -0.238 4.087 4.320 0.009 0.000 0.218 15 A C 1.933 179.440 177.584 -0.130 0.000 1.193 15 A CA 1.999 54.002 52.037 -0.057 0.000 0.629 15 A CB -0.470 18.500 19.000 -0.051 0.000 0.826 15 A HN 0.042 nan 8.150 nan 0.000 0.447 16 D N -1.649 118.587 120.400 -0.273 0.000 2.097 16 D HA -0.145 4.501 4.640 0.009 0.000 0.197 16 D C 1.756 177.653 176.300 -0.671 0.000 0.984 16 D CA 0.808 54.436 54.000 -0.621 0.000 0.826 16 D CB -0.512 39.632 40.800 -1.094 0.000 0.973 16 D HN 0.711 nan 8.370 nan 0.000 0.460 17 W N 1.877 122.751 121.300 -0.710 0.000 2.321 17 W HA -0.187 4.477 4.660 0.006 0.000 0.306 17 W C 1.124 177.542 176.519 -0.169 0.000 1.217 17 W CA 1.028 58.087 57.345 -0.476 0.000 1.257 17 W CB -0.052 29.217 29.460 -0.318 0.000 1.145 17 W HN -0.022 nan 8.180 nan 0.000 0.509 18 N N 0.545 119.224 118.700 -0.035 0.000 2.467 18 N HA -0.074 4.671 4.740 0.009 0.000 0.184 18 N C -0.439 175.058 175.510 -0.023 0.000 1.106 18 N CA 0.851 53.886 53.050 -0.025 0.000 0.892 18 N CB -0.475 38.041 38.487 0.049 0.000 0.969 18 N HN 0.048 nan 8.380 nan 0.000 0.454 19 D N 0.938 121.319 120.400 -0.032 0.000 2.316 19 D HA -0.016 4.629 4.640 0.009 0.000 0.245 19 D C 1.471 177.797 176.300 0.044 0.000 1.171 19 D CA -0.688 53.314 54.000 0.004 0.000 0.856 19 D CB 0.474 41.261 40.800 -0.021 0.000 1.090 19 D HN 0.214 nan 8.370 nan 0.000 0.476 20 W N 5.019 126.295 121.300 -0.040 0.000 2.425 20 W HA -0.078 4.587 4.660 0.008 0.000 0.277 20 W C 0.868 177.360 176.519 -0.044 0.000 1.231 20 W CA 0.039 57.341 57.345 -0.071 0.000 1.248 20 W CB -0.463 28.941 29.460 -0.093 0.000 1.117 20 W HN 0.348 nan 8.180 nan 0.000 0.568 21 R N -0.355 119.717 120.500 -0.713 0.000 2.115 21 R HA -0.124 4.222 4.340 0.009 0.000 0.226 21 R C 2.029 178.170 176.300 -0.264 0.000 1.100 21 R CA 1.898 57.582 56.100 -0.694 0.000 0.980 21 R CB -1.032 28.772 30.300 -0.828 0.000 0.875 21 R HN 0.241 nan 8.270 nan 0.000 0.445 22 W N 2.391 123.520 121.300 -0.286 0.000 2.355 22 W HA -0.195 4.472 4.660 0.011 0.000 0.309 22 W C 2.140 178.548 176.519 -0.186 0.000 1.206 22 W CA 1.236 58.466 57.345 -0.191 0.000 1.284 22 W CB 0.012 29.382 29.460 -0.149 0.000 1.145 22 W HN -0.033 nan 8.180 nan 0.000 0.502 23 Q N 0.107 119.940 119.800 0.054 0.000 2.045 23 Q HA -0.219 4.127 4.340 0.009 0.000 0.206 23 Q C 2.223 178.070 176.000 -0.256 0.000 0.991 23 Q CA 2.239 57.955 55.803 -0.144 0.000 0.851 23 Q CB -1.341 27.354 28.738 -0.072 0.000 0.911 23 Q HN 0.333 nan 8.270 nan 0.000 0.418 24 V N 1.127 120.955 119.914 -0.144 0.000 2.295 24 V HA -0.253 3.872 4.120 0.009 0.000 0.246 24 V C 2.441 178.414 176.094 -0.201 0.000 1.049 24 V CA 1.784 64.011 62.300 -0.122 0.000 1.024 24 V CB -0.514 31.306 31.823 -0.005 0.000 0.648 24 V HN 0.320 nan 8.190 nan 0.000 0.447 25 R N 0.219 120.551 120.500 -0.279 0.000 2.120 25 R HA -0.063 4.283 4.340 0.009 0.000 0.234 25 R C 1.270 177.355 176.300 -0.358 0.000 1.123 25 R CA 1.115 57.041 56.100 -0.290 0.000 0.975 25 R CB -0.201 29.912 30.300 -0.311 0.000 0.866 25 R HN 0.547 nan 8.270 nan 0.000 0.446 26 N N 0.898 119.265 118.700 -0.556 0.000 2.273 26 N HA 0.051 4.796 4.740 0.009 0.000 0.231 26 N C -0.499 174.798 175.510 -0.354 0.000 1.134 26 N CA -0.071 52.643 53.050 -0.561 0.000 0.856 26 N CB 0.592 38.430 38.487 -1.081 0.000 1.068 26 N HN 0.080 nan 8.380 nan 0.000 0.510 27 R N 0.655 121.012 120.500 -0.238 0.000 2.585 27 R HA 0.072 4.417 4.340 0.009 0.000 0.275 27 R C 0.017 176.286 176.300 -0.051 0.000 1.018 27 R CA 0.148 56.174 56.100 -0.124 0.000 1.072 27 R CB 0.576 30.829 30.300 -0.079 0.000 0.953 27 R HN 0.012 nan 8.270 nan 0.000 0.419 28 I N 2.780 123.351 120.570 0.002 0.000 2.396 28 I HA -0.009 4.166 4.170 0.009 0.000 0.289 28 I C 1.092 177.253 176.117 0.073 0.000 1.056 28 I CA 0.916 62.258 61.300 0.069 0.000 1.365 28 I CB 0.998 39.067 38.000 0.115 0.000 1.407 28 I HN 0.674 nan 8.210 nan 0.000 0.509 29 E N 2.234 122.476 120.200 0.070 0.000 2.536 29 E HA 0.072 4.428 4.350 0.009 0.000 0.220 29 E C 0.161 176.795 176.600 0.055 0.000 0.876 29 E CA 0.124 56.561 56.400 0.061 0.000 1.190 29 E CB 0.800 30.525 29.700 0.042 0.000 1.191 29 E HN 0.772 nan 8.360 nan 0.000 0.557 30 T N -2.563 112.028 114.554 0.061 0.000 2.927 30 T HA 0.300 4.656 4.350 0.009 0.000 0.286 30 T C 0.945 175.681 174.700 0.060 0.000 1.040 30 T CA -0.666 61.464 62.100 0.050 0.000 1.010 30 T CB 1.733 70.624 68.868 0.039 0.000 1.177 30 T HN -0.149 nan 8.240 nan 0.000 0.546 31 V N 1.021 120.962 119.914 0.045 0.000 2.407 31 V HA -0.074 4.052 4.120 0.009 0.000 0.245 31 V C 2.634 178.752 176.094 0.041 0.000 1.041 31 V CA 2.124 64.450 62.300 0.044 0.000 1.040 31 V CB -0.900 30.940 31.823 0.029 0.000 0.671 31 V HN 0.941 nan 8.190 nan 0.000 0.455 32 E N -0.117 120.101 120.200 0.030 0.000 2.077 32 E HA -0.301 4.055 4.350 0.009 0.000 0.193 32 E C 1.941 178.554 176.600 0.021 0.000 0.989 32 E CA 1.796 58.205 56.400 0.015 0.000 0.800 32 E CB -0.632 29.073 29.700 0.007 0.000 0.746 32 E HN 0.766 nan 8.360 nan 0.000 0.452 33 E N 0.677 120.913 120.200 0.059 0.000 2.049 33 E HA -0.185 4.171 4.350 0.009 0.000 0.198 33 E C 2.179 178.881 176.600 0.170 0.000 1.007 33 E CA 1.336 57.807 56.400 0.118 0.000 0.809 33 E CB -0.198 29.597 29.700 0.159 0.000 0.749 33 E HN 0.121 nan 8.360 nan 0.000 0.450 34 L N 1.559 122.884 121.223 0.169 0.000 2.017 34 L HA -0.170 4.176 4.340 0.009 0.000 0.208 34 L C 1.822 178.773 176.870 0.135 0.000 1.073 34 L CA 1.813 56.779 54.840 0.209 0.000 0.745 34 L CB -0.155 41.989 42.059 0.143 0.000 0.894 34 L HN -0.079 nan 8.230 nan 0.000 0.432 35 K N 0.041 120.472 120.400 0.052 0.000 2.360 35 K HA -0.184 4.142 4.320 0.009 0.000 0.201 35 K C 1.597 178.160 176.600 -0.061 0.000 1.046 35 K CA 1.475 57.765 56.287 0.005 0.000 0.940 35 K CB -0.115 32.382 32.500 -0.006 0.000 0.748 35 K HN 0.564 nan 8.250 nan 0.000 0.465 36 K N -1.036 119.267 120.400 -0.161 0.000 2.404 36 K HA -0.016 4.310 4.320 0.009 0.000 0.194 36 K C 0.767 177.066 176.600 -0.500 0.000 1.023 36 K CA 0.596 56.681 56.287 -0.337 0.000 1.094 36 K CB 0.201 32.449 32.500 -0.419 0.000 0.841 36 K HN 0.092 nan 8.250 nan 0.000 0.523 37 Y N 1.951 122.232 120.300 -0.032 0.000 2.506 37 Y HA 0.327 4.883 4.550 0.010 0.000 0.287 37 Y C 1.262 177.135 175.900 -0.044 0.000 1.147 37 Y CA -0.630 57.430 58.100 -0.067 0.000 1.241 37 Y CB 0.644 39.069 38.460 -0.058 0.000 1.279 37 Y HN 0.005 nan 8.280 nan 0.000 0.527 38 I N -0.641 120.004 120.570 0.126 0.000 2.569 38 I HA 0.529 4.705 4.170 0.009 0.000 0.290 38 I C -3.076 173.066 176.117 0.042 0.000 1.088 38 I CA -2.392 58.950 61.300 0.070 0.000 1.047 38 I CB 2.591 40.636 38.000 0.075 0.000 1.237 38 I HN -0.217 nan 8.210 nan 0.000 0.421 39 P HA 0.427 nan 4.420 nan 0.000 0.278 39 P C -1.079 176.233 177.300 0.019 0.000 1.238 39 P CA -0.229 62.878 63.100 0.013 0.000 0.794 39 P CB 1.701 33.404 31.700 0.004 0.000 0.955 40 L N 1.392 122.625 121.223 0.017 0.000 2.333 40 L HA 0.486 4.831 4.340 0.009 0.000 0.269 40 L C 1.098 177.976 176.870 0.014 0.000 1.010 40 L CA -0.843 54.010 54.840 0.021 0.000 0.818 40 L CB 1.883 43.958 42.059 0.026 0.000 1.306 40 L HN 0.386 nan 8.230 nan 0.000 0.430 41 T N -2.299 112.263 114.554 0.014 0.000 2.910 41 T HA 0.199 4.555 4.350 0.009 0.000 0.293 41 T C 0.901 175.604 174.700 0.004 0.000 1.015 41 T CA -0.719 61.385 62.100 0.007 0.000 1.094 41 T CB 1.467 70.339 68.868 0.006 0.000 0.968 41 T HN 0.466 nan 8.240 nan 0.000 0.521 42 K N 1.024 121.424 120.400 -0.000 0.000 2.089 42 K HA -0.153 4.173 4.320 0.009 0.000 0.210 42 K C 2.285 178.882 176.600 -0.006 0.000 1.048 42 K CA 1.789 58.075 56.287 -0.003 0.000 0.926 42 K CB -0.226 32.271 32.500 -0.005 0.000 0.714 42 K HN 0.717 nan 8.250 nan 0.000 0.448 43 E N 0.635 120.829 120.200 -0.011 0.000 2.153 43 E HA -0.201 4.154 4.350 0.009 0.000 0.194 43 E C 1.686 178.278 176.600 -0.012 0.000 0.988 43 E CA 1.224 57.612 56.400 -0.020 0.000 0.811 43 E CB -0.265 29.416 29.700 -0.032 0.000 0.746 43 E HN 0.524 nan 8.360 nan 0.000 0.466 44 E N 0.760 120.962 120.200 0.003 0.000 2.158 44 E HA -0.080 4.276 4.350 0.009 0.000 0.191 44 E C 1.908 178.520 176.600 0.019 0.000 0.982 44 E CA 0.582 56.993 56.400 0.019 0.000 0.823 44 E CB 0.025 29.744 29.700 0.031 0.000 0.766 44 E HN 0.401 nan 8.360 nan 0.000 0.468 45 E N 0.702 120.910 120.200 0.013 0.000 2.152 45 E HA -0.141 4.214 4.350 0.009 0.000 0.192 45 E C 1.824 178.428 176.600 0.007 0.000 0.983 45 E CA 0.546 56.954 56.400 0.012 0.000 0.818 45 E CB 0.126 29.831 29.700 0.008 0.000 0.758 45 E HN 0.104 nan 8.360 nan 0.000 0.467 46 E N 0.477 120.677 120.200 0.001 0.000 2.028 46 E HA -0.103 4.252 4.350 0.009 0.000 0.191 46 E C 2.191 178.790 176.600 -0.002 0.000 0.988 46 E CA 1.316 57.714 56.400 -0.004 0.000 0.799 46 E CB -0.658 29.034 29.700 -0.012 0.000 0.755 46 E HN 0.341 nan 8.360 nan 0.000 0.447 47 G N 0.696 109.496 108.800 -0.001 0.000 2.650 47 G HA2 -0.079 3.886 3.960 0.009 0.000 0.214 47 G HA3 -0.079 3.886 3.960 0.009 0.000 0.214 47 G C 1.634 176.545 174.900 0.018 0.000 1.136 47 G CA 0.844 45.947 45.100 0.004 0.000 0.789 47 G HN 0.287 nan 8.290 nan 0.000 0.536 48 V N -1.532 118.396 119.914 0.023 0.000 2.725 48 V HA 0.347 4.473 4.120 0.009 0.000 0.247 48 V C 2.719 178.824 176.094 0.019 0.000 1.058 48 V CA 1.512 63.830 62.300 0.030 0.000 1.080 48 V CB -0.250 31.599 31.823 0.042 0.000 0.713 48 V HN 0.261 nan 8.190 nan 0.000 0.465 49 A N 0.204 123.032 122.820 0.013 0.000 1.933 49 A HA -0.143 4.183 4.320 0.009 0.000 0.218 49 A C 2.037 179.622 177.584 0.002 0.000 1.175 49 A CA 1.741 53.782 52.037 0.006 0.000 0.628 49 A CB -0.527 18.476 19.000 0.004 0.000 0.814 49 A HN 0.714 nan 8.150 nan 0.000 0.444 50 Q N -1.005 118.796 119.800 0.002 0.000 2.296 50 Q HA 0.138 4.484 4.340 0.009 0.000 0.273 50 Q C 1.006 177.006 176.000 -0.000 0.000 0.900 50 Q CA -0.312 55.490 55.803 -0.001 0.000 0.993 50 Q CB -0.110 28.626 28.738 -0.003 0.000 1.132 50 Q HN 0.680 nan 8.270 nan 0.000 0.439 51 C N 0.235 119.535 119.300 -0.001 0.000 2.446 51 C HA -0.098 4.368 4.460 0.009 0.000 0.277 51 C C 1.921 176.896 174.990 -0.025 0.000 1.275 51 C CA 0.895 59.908 59.018 -0.007 0.000 1.727 51 C CB -0.509 27.226 27.740 -0.009 0.000 2.010 51 C HN 0.533 nan 8.230 nan 0.000 0.486 52 V N -0.519 119.380 119.914 -0.026 0.000 3.070 52 V HA 0.200 4.326 4.120 0.009 0.000 0.359 52 V C 0.385 176.465 176.094 -0.023 0.000 1.438 52 V CA 1.058 63.339 62.300 -0.032 0.000 1.571 52 V CB -1.672 30.134 31.823 -0.027 0.000 1.246 52 V HN 0.673 nan 8.190 nan 0.000 0.463 53 K N -0.779 119.610 120.400 -0.019 0.000 2.582 53 K HA 0.300 4.626 4.320 0.009 0.000 0.191 53 K C 0.200 176.796 176.600 -0.005 0.000 1.593 53 K CA 0.240 56.520 56.287 -0.011 0.000 1.040 53 K CB 0.816 33.313 32.500 -0.005 0.000 1.374 53 K HN 0.440 nan 8.250 nan 0.000 0.608 54 S N 0.093 115.785 115.700 -0.013 0.000 2.819 54 S HA 0.442 4.918 4.470 0.009 0.000 0.299 54 S C -1.803 172.773 174.600 -0.039 0.000 1.192 54 S CA -0.705 57.492 58.200 -0.005 0.000 0.847 54 S CB 0.800 64.013 63.200 0.021 0.000 1.224 54 S HN 0.126 nan 8.310 nan 0.000 0.537 55 L N 3.690 124.893 121.223 -0.034 0.000 2.540 55 L HA 0.261 4.607 4.340 0.009 0.000 0.276 55 L C 1.010 177.805 176.870 -0.125 0.000 1.212 55 L CA 0.500 55.282 54.840 -0.096 0.000 0.893 55 L CB -0.065 41.974 42.059 -0.033 0.000 1.138 55 L HN 0.725 nan 8.230 nan 0.000 0.491 59 I N 2.385 122.989 120.570 0.057 0.000 2.500 59 I HA 0.376 4.552 4.170 0.009 0.000 0.286 59 I C 0.683 176.812 176.117 0.021 0.000 1.063 59 I CA -0.625 60.715 61.300 0.066 0.000 1.062 59 I CB 2.380 40.455 38.000 0.125 0.000 1.223 59 I HN 0.764 nan 8.210 nan 0.000 0.435 60 T N 2.455 117.011 114.554 0.002 0.000 2.946 60 T HA 0.113 4.469 4.350 0.009 0.000 0.311 60 T C -1.886 172.796 174.700 -0.029 0.000 1.063 60 T CA -1.002 61.070 62.100 -0.046 0.000 1.139 60 T CB 0.639 69.492 68.868 -0.026 0.000 0.994 60 T HN 0.319 nan 8.240 nan 0.000 0.547 61 P HA -0.141 nan 4.420 nan 0.000 0.216 61 P C 1.178 178.468 177.300 -0.017 0.000 1.150 61 P CA 1.022 63.974 63.100 -0.246 0.000 0.843 61 P CB -0.179 31.097 31.700 -0.706 0.000 0.787 62 Y N -1.317 118.836 120.300 -0.245 0.000 2.097 62 Y HA -0.296 4.259 4.550 0.007 0.000 0.282 62 Y C 2.419 178.424 175.900 0.175 0.000 1.152 62 Y CA 1.596 59.670 58.100 -0.043 0.000 1.136 62 Y CB -1.064 37.267 38.460 -0.215 0.000 0.975 62 Y HN -0.126 nan 8.280 nan 0.000 0.498 63 Y N 0.035 120.293 120.300 -0.069 0.000 2.200 63 Y HA -0.203 4.352 4.550 0.008 0.000 0.290 63 Y C 2.290 178.135 175.900 -0.091 0.000 1.137 63 Y CA 1.465 59.491 58.100 -0.123 0.000 1.163 63 Y CB -0.763 37.700 38.460 0.005 0.000 0.988 63 Y HN 0.313 nan 8.280 nan 0.000 0.518 64 L N 0.101 121.346 121.223 0.037 0.000 2.043 64 L HA -0.236 4.109 4.340 0.009 0.000 0.212 64 L C 2.630 179.499 176.870 -0.001 0.000 1.075 64 L CA 2.338 57.192 54.840 0.023 0.000 0.752 64 L CB -1.025 41.104 42.059 0.118 0.000 0.891 64 L HN 0.389 nan 8.230 nan 0.000 0.432 65 S N -1.623 114.110 115.700 0.056 0.000 2.507 65 S HA -0.096 4.380 4.470 0.009 0.000 0.235 65 S C 1.749 176.295 174.600 -0.091 0.000 0.988 65 S CA 0.864 59.097 58.200 0.054 0.000 0.944 65 S CB -0.686 62.631 63.200 0.195 0.000 0.762 65 S HN 0.529 nan 8.310 nan 0.000 0.526 66 L N 0.349 121.438 121.223 -0.222 0.000 2.509 66 L HA 0.384 4.730 4.340 0.009 0.000 0.222 66 L C 0.579 177.341 176.870 -0.180 0.000 1.123 66 L CA 0.069 54.774 54.840 -0.226 0.000 0.856 66 L CB -0.327 41.531 42.059 -0.334 0.000 0.985 66 L HN 0.294 nan 8.230 nan 0.000 0.456 67 I N 1.013 121.482 120.570 -0.168 0.000 2.471 67 I HA -0.032 4.143 4.170 0.009 0.000 0.286 67 I C 0.272 176.352 176.117 -0.062 0.000 1.079 67 I CA -0.085 61.143 61.300 -0.120 0.000 1.398 67 I CB 0.596 38.542 38.000 -0.091 0.000 1.403 67 I HN -0.041 nan 8.210 nan 0.000 0.530 68 D N 9.949 130.319 120.400 -0.050 0.000 2.336 68 D HA 0.120 4.766 4.640 0.009 0.000 0.249 68 D C -1.514 174.777 176.300 -0.015 0.000 1.213 68 D CA -2.207 51.779 54.000 -0.023 0.000 0.870 68 D CB 1.234 42.024 40.800 -0.016 0.000 1.076 68 D HN 0.249 nan 8.370 nan 0.000 0.483 69 P HA -0.004 nan 4.420 nan 0.000 0.241 69 P C 0.280 177.582 177.300 0.003 0.000 1.191 69 P CA 0.327 63.429 63.100 0.002 0.000 0.771 69 P CB 0.505 32.210 31.700 0.008 0.000 0.929 70 N N 0.047 118.748 118.700 0.001 0.000 2.230 70 N HA 0.013 4.759 4.740 0.009 0.000 0.202 70 N C -0.170 175.342 175.510 0.002 0.000 1.119 70 N CA 0.311 53.363 53.050 0.003 0.000 0.851 70 N CB 0.234 38.724 38.487 0.003 0.000 0.990 70 N HN 0.155 nan 8.380 nan 0.000 0.497 71 D N 0.927 121.327 120.400 -0.000 0.000 2.453 71 D HA 0.237 4.883 4.640 0.009 0.000 0.238 71 D C -1.741 174.560 176.300 0.000 0.000 1.088 71 D CA -2.152 51.848 54.000 0.000 0.000 0.854 71 D CB 1.826 42.624 40.800 -0.003 0.000 1.076 71 D HN -0.086 nan 8.370 nan 0.000 0.533 72 P HA -0.043 nan 4.420 nan 0.000 0.225 72 P C 0.045 177.351 177.300 0.010 0.000 1.148 72 P CA 0.609 63.714 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 -0.382 118.323 118.700 0.008 0.000 2.273 73 N HA 0.011 4.757 4.740 0.009 0.000 0.231 73 N C 0.044 175.552 175.510 -0.004 0.000 1.134 73 N CA -0.076 52.981 53.050 0.011 0.000 0.856 73 N CB -0.496 38.000 38.487 0.016 0.000 1.068 73 N HN 0.165 nan 8.380 nan 0.000 0.510 74 D N 1.747 122.137 120.400 -0.017 0.000 2.472 74 D HA -0.028 4.617 4.640 0.009 0.000 0.248 74 D C -1.335 174.919 176.300 -0.076 0.000 1.174 74 D CA -1.044 52.923 54.000 -0.055 0.000 0.883 74 D CB 1.605 42.374 40.800 -0.050 0.000 1.149 74 D HN 0.131 nan 8.370 nan 0.000 0.488 75 P HA -0.105 nan 4.420 nan 0.000 0.221 75 P C 1.587 178.822 177.300 -0.109 0.000 1.150 75 P CA 0.315 63.301 63.100 -0.190 0.000 0.800 75 P CB 0.445 31.796 31.700 -0.582 0.000 0.787 76 V N 1.743 121.565 119.914 -0.154 0.000 2.379 76 V HA -0.200 3.926 4.120 0.009 0.000 0.245 76 V C 2.869 178.922 176.094 -0.068 0.000 1.044 76 V CA 2.207 64.414 62.300 -0.155 0.000 1.036 76 V CB -1.181 30.420 31.823 -0.370 0.000 0.664 76 V HN 0.152 nan 8.190 nan 0.000 0.453 77 R N 0.929 121.401 120.500 -0.047 0.000 2.152 77 R HA -0.113 4.232 4.340 0.009 0.000 0.232 77 R C 2.081 178.448 176.300 0.112 0.000 1.117 77 R CA 1.287 57.403 56.100 0.026 0.000 0.981 77 R CB -0.600 29.711 30.300 0.020 0.000 0.870 77 R HN 0.347 nan 8.270 nan 0.000 0.451 78 K N 0.972 121.453 120.400 0.134 0.000 2.103 78 K HA -0.173 4.153 4.320 0.009 0.000 0.207 78 K C 2.143 178.958 176.600 0.357 0.000 1.048 78 K CA 1.951 58.392 56.287 0.257 0.000 0.930 78 K CB -0.050 32.615 32.500 0.274 0.000 0.716 78 K HN 0.420 nan 8.250 nan 0.000 0.444 79 Q N -0.894 119.066 119.800 0.266 0.000 2.331 79 Q HA 0.023 4.368 4.340 0.009 0.000 0.203 79 Q C 1.735 177.901 176.000 0.276 0.000 0.944 79 Q CA 0.891 56.867 55.803 0.288 0.000 0.892 79 Q CB 0.367 29.285 28.738 0.299 0.000 0.983 79 Q HN 0.289 nan 8.270 nan 0.000 0.482 80 A N 0.373 123.349 122.820 0.261 0.000 1.963 80 A HA 0.205 4.531 4.320 0.009 0.000 0.207 80 A C 0.910 178.606 177.584 0.187 0.000 1.243 80 A CA 0.003 52.186 52.037 0.244 0.000 0.728 80 A CB 0.479 19.626 19.000 0.245 0.000 0.895 80 A HN 0.145 nan 8.150 nan 0.000 0.467 81 I N 1.783 122.454 120.570 0.169 0.000 2.321 81 I HA 0.285 4.460 4.170 0.009 0.000 0.291 81 I C -2.641 173.567 176.117 0.153 0.000 0.998 81 I CA -2.271 59.112 61.300 0.139 0.000 1.227 81 I CB 1.608 39.672 38.000 0.106 0.000 1.368 81 I HN 0.022 nan 8.210 nan 0.000 0.466 82 P HA 0.073 nan 4.420 nan 0.000 0.268 82 P C -0.347 177.004 177.300 0.085 0.000 1.205 82 P CA -0.021 63.154 63.100 0.126 0.000 0.771 82 P CB 0.572 32.327 31.700 0.092 0.000 0.858 83 T N -1.566 113.028 114.554 0.066 0.000 2.924 83 T HA 0.604 4.960 4.350 0.009 0.000 0.291 83 T C 1.113 175.778 174.700 -0.058 0.000 1.045 83 T CA -0.510 61.584 62.100 -0.011 0.000 1.015 83 T CB 1.584 70.417 68.868 -0.058 0.000 1.103 83 T HN 0.206 nan 8.240 nan 0.000 0.496 84 A N 0.896 123.672 122.820 -0.073 0.000 2.125 84 A HA 0.097 4.423 4.320 0.009 0.000 0.219 84 A C 2.136 179.639 177.584 -0.135 0.000 1.156 84 A CA 1.002 52.992 52.037 -0.078 0.000 0.671 84 A CB -1.100 17.865 19.000 -0.059 0.000 0.794 84 A HN 0.851 nan 8.150 nan 0.000 0.459 85 L N -0.773 120.293 121.223 -0.261 0.000 2.265 85 L HA -0.169 4.177 4.340 0.009 0.000 0.215 85 L C 2.138 178.794 176.870 -0.357 0.000 1.117 85 L CA 1.129 55.720 54.840 -0.416 0.000 0.782 85 L CB -0.603 40.976 42.059 -0.799 0.000 0.914 85 L HN 0.463 nan 8.230 nan 0.000 0.441 86 E N 0.055 120.129 120.200 -0.210 0.000 2.338 86 E HA -0.165 4.191 4.350 0.009 0.000 0.197 86 E C 1.566 178.186 176.600 0.034 0.000 1.007 86 E CA 0.590 57.014 56.400 0.041 0.000 0.849 86 E CB 0.071 29.841 29.700 0.117 0.000 0.774 86 E HN 0.322 nan 8.360 nan 0.000 0.506 87 L N 0.561 121.775 121.223 -0.015 0.000 2.591 87 L HA 0.057 4.402 4.340 0.009 0.000 0.228 87 L C -0.102 176.768 176.870 -0.001 0.000 1.133 87 L CA 0.672 55.511 54.840 -0.003 0.000 0.880 87 L CB -0.322 41.728 42.059 -0.014 0.000 1.033 87 L HN -0.055 nan 8.230 nan 0.000 0.450 88 N N 0.292 118.989 118.700 -0.005 0.000 2.439 88 N HA 0.198 4.943 4.740 0.009 0.000 0.249 88 N C -0.288 175.243 175.510 0.034 0.000 1.003 88 N CA -0.278 52.775 53.050 0.005 0.000 0.942 88 N CB 0.709 39.188 38.487 -0.014 0.000 1.115 88 N HN -0.013 nan 8.380 nan 0.000 0.505 89 K N 1.885 122.303 120.400 0.030 0.000 2.258 89 K HA 0.397 4.723 4.320 0.009 0.000 0.284 89 K C -0.202 176.420 176.600 0.036 0.000 1.051 89 K CA -0.402 55.908 56.287 0.038 0.000 0.923 89 K CB 1.165 33.683 32.500 0.030 0.000 1.046 89 K HN 0.485 nan 8.250 nan 0.000 0.474 90 A N 2.214 125.061 122.820 0.045 0.000 2.304 90 A HA 0.448 4.774 4.320 0.009 0.000 0.271 90 A C 1.188 178.792 177.584 0.032 0.000 1.091 90 A CA 0.167 52.227 52.037 0.039 0.000 0.812 90 A CB 0.586 19.614 19.000 0.047 0.000 1.056 90 A HN 0.880 nan 8.150 nan 0.000 0.489 91 A N 1.024 123.860 122.820 0.026 0.000 1.972 91 A HA 0.140 4.466 4.320 0.009 0.000 0.219 91 A C 2.136 179.735 177.584 0.024 0.000 1.169 91 A CA 2.218 54.269 52.037 0.022 0.000 0.635 91 A CB -0.808 18.203 19.000 0.018 0.000 0.810 91 A HN 1.670 nan 8.150 nan 0.000 0.446 92 A N -0.485 122.351 122.820 0.028 0.000 2.167 92 A HA 0.115 4.441 4.320 0.009 0.000 0.214 92 A C 0.401 178.004 177.584 0.032 0.000 1.151 92 A CA 0.340 52.394 52.037 0.028 0.000 0.735 92 A CB -0.296 18.721 19.000 0.029 0.000 0.802 92 A HN 0.418 nan 8.150 nan 0.000 0.467 93 D N -0.467 119.955 120.400 0.037 0.000 2.382 93 D HA 0.492 5.137 4.640 0.009 0.000 0.240 93 D C -0.333 175.990 176.300 0.038 0.000 1.146 93 D CA 0.738 54.763 54.000 0.043 0.000 0.897 93 D CB 0.787 41.617 40.800 0.049 0.000 1.197 93 D HN 0.208 nan 8.370 nan 0.000 0.432 94 L N 0.813 122.060 121.223 0.040 0.000 2.434 94 L HA 0.219 4.564 4.340 0.009 0.000 0.260 94 L C 1.322 178.214 176.870 0.036 0.000 0.983 94 L CA -0.691 54.172 54.840 0.039 0.000 0.820 94 L CB 2.341 44.430 42.059 0.049 0.000 1.361 94 L HN 0.354 nan 8.230 nan 0.000 0.410 95 E N 0.694 120.911 120.200 0.027 0.000 2.051 95 E HA -0.214 4.142 4.350 0.009 0.000 0.192 95 E C 0.117 176.731 176.600 0.023 0.000 0.991 95 E CA 1.511 57.924 56.400 0.022 0.000 0.799 95 E CB 0.334 30.041 29.700 0.011 0.000 0.748 95 E HN 0.598 nan 8.360 nan 0.000 0.449 96 D N -0.551 119.861 120.400 0.021 0.000 2.607 96 D HA 0.126 4.772 4.640 0.009 0.000 0.318 96 D C -1.938 174.413 176.300 0.085 0.000 1.212 96 D CA -2.083 51.931 54.000 0.024 0.000 0.861 96 D CB 1.096 41.884 40.800 -0.020 0.000 1.064 96 D HN 0.033 nan 8.370 nan 0.000 0.500 97 P HA -0.090 nan 4.420 nan 0.000 0.220 97 P C 1.229 178.568 177.300 0.066 0.000 1.148 97 P CA 0.625 63.769 63.100 0.073 0.000 0.803 97 P CB 0.384 32.101 31.700 0.029 0.000 0.782 98 L N -2.267 118.984 121.223 0.047 0.000 2.611 98 L HA 0.190 4.536 4.340 0.009 0.000 0.229 98 L C 0.344 177.258 176.870 0.073 0.000 1.137 98 L CA -0.093 54.746 54.840 -0.002 0.000 0.901 98 L CB -1.381 40.652 42.059 -0.042 0.000 1.098 98 L HN 0.011 nan 8.230 nan 0.000 0.456 99 H N -0.230 118.797 119.070 -0.071 0.000 2.820 99 H HA -0.204 4.358 4.556 0.009 0.000 0.295 99 H C 1.408 176.682 175.328 -0.090 0.000 1.187 99 H CA 0.779 56.782 56.048 -0.075 0.000 1.144 99 H CB -1.740 27.976 29.762 -0.077 0.000 1.354 99 H HN 0.470 nan 8.280 nan 0.000 0.395 100 E N -0.278 119.919 120.200 -0.005 0.000 2.153 100 E HA -0.138 4.217 4.350 0.009 0.000 0.194 100 E C 1.281 177.824 176.600 -0.094 0.000 0.988 100 E CA 1.317 57.678 56.400 -0.065 0.000 0.811 100 E CB 0.104 29.748 29.700 -0.092 0.000 0.746 100 E HN 0.527 nan 8.360 nan 0.000 0.466 101 D N -0.821 119.518 120.400 -0.101 0.000 2.333 101 D HA -0.011 4.635 4.640 0.009 0.000 0.208 101 D C 1.493 177.723 176.300 -0.118 0.000 0.984 101 D CA 0.704 54.634 54.000 -0.116 0.000 0.873 101 D CB 0.121 40.857 40.800 -0.107 0.000 0.935 101 D HN 0.049 nan 8.370 nan 0.000 0.521 102 T N 0.462 114.937 114.554 -0.132 0.000 2.939 102 T HA -0.038 4.318 4.350 0.009 0.000 0.254 102 T C 0.594 175.245 174.700 -0.080 0.000 1.041 102 T CA 0.530 62.549 62.100 -0.134 0.000 1.142 102 T CB 0.064 68.784 68.868 -0.246 0.000 0.874 102 T HN -0.020 nan 8.240 nan 0.000 0.452 103 D N 2.282 122.648 120.400 -0.057 0.000 3.038 103 D HA 0.230 4.876 4.640 0.009 0.000 0.243 103 D C -0.307 175.948 176.300 -0.074 0.000 1.245 103 D CA 0.172 54.139 54.000 -0.056 0.000 0.871 103 D CB -0.042 40.728 40.800 -0.049 0.000 1.089 103 D HN 0.152 nan 8.370 nan 0.000 0.464 104 S N 1.014 116.655 115.700 -0.098 0.000 2.718 104 S HA 0.344 4.820 4.470 0.009 0.000 0.294 104 S C -1.674 172.827 174.600 -0.165 0.000 1.157 104 S CA -1.356 56.764 58.200 -0.133 0.000 1.121 104 S CB 1.299 64.424 63.200 -0.125 0.000 1.015 104 S HN -0.121 nan 8.310 nan 0.000 0.479 105 P HA 0.026 nan 4.420 nan 0.000 0.219 105 P C 0.170 177.327 177.300 -0.237 0.000 1.150 105 P CA 0.866 63.781 63.100 -0.309 0.000 0.814 105 P CB -0.147 31.115 31.700 -0.730 0.000 0.787 106 V N -6.261 113.503 119.914 -0.251 0.000 3.049 106 V HA 0.563 4.688 4.120 0.009 0.000 0.309 106 V C -3.100 172.925 176.094 -0.115 0.000 1.148 106 V CA -3.387 58.832 62.300 -0.135 0.000 0.990 106 V CB 1.288 33.056 31.823 -0.090 0.000 1.039 106 V HN -0.334 nan 8.190 nan 0.000 0.430 107 P HA 0.288 nan 4.420 nan 0.000 0.260 107 P C 1.057 178.314 177.300 -0.072 0.000 1.172 107 P CA 2.112 65.173 63.100 -0.065 0.000 0.760 107 P CB 0.524 32.205 31.700 -0.032 0.000 0.773 108 G N 2.249 110.984 108.800 -0.108 0.000 2.234 108 G HA2 -0.187 3.779 3.960 0.009 0.000 0.235 108 G HA3 -0.187 3.779 3.960 0.009 0.000 0.235 108 G C -0.303 174.519 174.900 -0.130 0.000 0.997 108 G CA -0.315 44.709 45.100 -0.127 0.000 0.623 108 G HN 0.595 nan 8.290 nan 0.000 0.514 109 L N 2.473 123.621 121.223 -0.126 0.000 2.325 109 L HA 0.750 5.095 4.340 0.009 0.000 0.281 109 L C -0.601 176.188 176.870 -0.135 0.000 1.004 109 L CA 0.005 54.773 54.840 -0.120 0.000 0.823 109 L CB 1.348 43.326 42.059 -0.135 0.000 1.236 109 L HN 0.069 nan 8.230 nan 0.000 0.415 110 T N 4.182 118.682 114.554 -0.091 0.000 2.758 110 T HA 0.307 4.662 4.350 0.009 0.000 0.285 110 T C -0.465 174.252 174.700 0.028 0.000 0.981 110 T CA -0.092 61.972 62.100 -0.059 0.000 0.965 110 T CB 0.403 69.233 68.868 -0.062 0.000 0.927 110 T HN 0.530 nan 8.240 nan 0.000 0.448 111 H N 2.901 121.921 119.070 -0.084 0.000 2.691 111 H HA 0.392 4.954 4.556 0.010 0.000 0.281 111 H C 1.074 176.385 175.328 -0.028 0.000 1.121 111 H CA -0.706 55.341 56.048 -0.003 0.000 1.254 111 H CB 0.408 30.205 29.762 0.057 0.000 1.390 111 H HN 0.602 nan 8.280 nan 0.000 0.491 112 R N 3.422 124.004 120.500 0.137 0.000 2.119 112 R HA 0.092 4.437 4.340 0.009 0.000 0.202 112 R C -0.433 175.811 176.300 -0.094 0.000 1.114 112 R CA 0.169 56.195 56.100 -0.123 0.000 1.089 112 R CB 0.286 30.367 30.300 -0.366 0.000 1.000 112 R HN 0.417 nan 8.270 nan 0.000 0.487 113 Y N 0.391 120.782 120.300 0.151 0.000 2.374 113 Y HA 0.272 4.828 4.550 0.010 0.000 0.322 113 Y C -1.545 174.459 175.900 0.173 0.000 1.275 113 Y CA -2.584 55.585 58.100 0.115 0.000 1.307 113 Y CB 0.793 39.315 38.460 0.103 0.000 1.282 113 Y HN 0.029 nan 8.280 nan 0.000 0.509 114 P HA -0.171 nan 4.420 nan 0.000 0.215 114 P C 0.339 177.834 177.300 0.325 0.000 1.157 114 P CA 1.977 65.218 63.100 0.235 0.000 0.868 114 P CB 0.196 31.988 31.700 0.153 0.000 0.788 115 D N -1.611 118.928 120.400 0.231 0.000 2.462 115 D HA 0.053 4.699 4.640 0.009 0.000 0.221 115 D C 0.357 176.710 176.300 0.088 0.000 1.173 115 D CA -0.228 53.856 54.000 0.139 0.000 0.831 115 D CB 0.034 40.876 40.800 0.069 0.000 1.001 115 D HN 0.251 nan 8.370 nan 0.000 0.499 116 R N -1.859 118.714 120.500 0.122 0.000 2.692 116 R HA 0.725 5.071 4.340 0.009 0.000 0.269 116 R C -2.075 174.261 176.300 0.061 0.000 1.030 116 R CA -0.977 55.159 56.100 0.060 0.000 0.882 116 R CB 1.347 31.685 30.300 0.064 0.000 1.250 116 R HN -0.115 nan 8.270 nan 0.000 0.465 117 V N 1.481 121.408 119.914 0.022 0.000 3.049 117 V HA 0.487 4.613 4.120 0.009 0.000 0.309 117 V C -1.424 174.693 176.094 0.040 0.000 1.148 117 V CA -1.009 61.292 62.300 0.001 0.000 0.990 117 V CB 2.472 34.247 31.823 -0.080 0.000 1.039 117 V HN 0.683 nan 8.190 nan 0.000 0.430 118 L N 4.581 125.822 121.223 0.030 0.000 2.296 118 L HA 0.635 4.981 4.340 0.009 0.000 0.286 118 L C -1.043 175.816 176.870 -0.017 0.000 1.023 118 L CA 0.099 54.948 54.840 0.016 0.000 0.812 118 L CB 1.221 43.284 42.059 0.007 0.000 1.223 118 L HN 0.617 nan 8.230 nan 0.000 0.421 119 L N 6.012 127.229 121.223 -0.010 0.000 2.316 119 L HA 0.405 4.750 4.340 0.009 0.000 0.280 119 L C -1.279 175.582 176.870 -0.014 0.000 1.006 119 L CA -0.922 53.908 54.840 -0.017 0.000 0.836 119 L CB 1.452 43.511 42.059 0.000 0.000 1.221 119 L HN 0.522 nan 8.230 nan 0.000 0.418 120 L N 6.171 127.366 121.223 -0.047 0.000 2.325 120 L HA 0.167 4.513 4.340 0.009 0.000 0.284 120 L C 0.950 177.858 176.870 0.063 0.000 1.089 120 L CA 0.595 55.423 54.840 -0.020 0.000 0.836 120 L CB 0.984 42.915 42.059 -0.214 0.000 1.184 120 L HN 0.609 nan 8.230 nan 0.000 0.444 121 I N -1.085 119.543 120.570 0.096 0.000 4.070 121 I HA 0.296 4.472 4.170 0.009 0.000 0.328 121 I C 0.023 176.209 176.117 0.116 0.000 1.298 121 I CA 0.144 61.499 61.300 0.091 0.000 1.173 121 I CB 0.455 38.490 38.000 0.057 0.000 1.051 121 I HN 0.486 nan 8.210 nan 0.000 0.409 122 T N 0.474 115.127 114.554 0.164 0.000 2.853 122 T HA 0.376 4.732 4.350 0.009 0.000 0.311 122 T C -1.150 173.646 174.700 0.160 0.000 1.307 122 T CA -0.748 61.428 62.100 0.127 0.000 1.019 122 T CB 2.279 71.185 68.868 0.063 0.000 1.264 122 T HN 0.312 nan 8.240 nan 0.000 0.497 129 C N 3.887 123.153 119.300 -0.057 0.000 2.592 129 C HA 0.044 4.510 4.460 0.009 0.000 0.408 129 C C 1.895 176.795 174.990 -0.151 0.000 1.436 129 C CA -0.463 58.440 59.018 -0.192 0.000 1.595 129 C CB -0.009 27.419 27.740 -0.519 0.000 2.487 129 C HN 0.813 nan 8.230 nan 0.000 0.610 130 R N 2.286 122.797 120.500 0.019 0.000 2.159 130 R HA -0.105 4.241 4.340 0.009 0.000 0.237 130 R C 1.853 178.208 176.300 0.092 0.000 1.131 130 R CA 1.349 57.544 56.100 0.158 0.000 0.982 130 R CB -0.659 29.876 30.300 0.391 0.000 0.868 130 R HN 0.939 nan 8.270 nan 0.000 0.453 131 H N -2.429 116.510 119.070 -0.218 0.000 2.517 131 H HA 0.157 4.718 4.556 0.009 0.000 0.282 131 H C -0.072 175.191 175.328 -0.108 0.000 1.023 131 H CA -0.526 55.301 56.048 -0.369 0.000 1.169 131 H CB -0.850 28.393 29.762 -0.864 0.000 1.454 131 H HN -0.057 nan 8.280 nan 0.000 0.556 132 C N 4.254 123.361 119.300 -0.322 0.000 2.409 132 C HA -0.073 4.393 4.460 0.009 0.000 0.398 132 C C 2.109 177.073 174.990 -0.044 0.000 1.507 132 C CA 0.834 59.745 59.018 -0.178 0.000 1.460 132 C CB -0.921 26.771 27.740 -0.079 0.000 2.472 132 C HN 0.741 nan 8.230 nan 0.000 0.614 133 T N 3.989 118.520 114.554 -0.038 0.000 2.699 133 T HA -0.261 4.094 4.350 0.009 0.000 0.268 133 T C 1.594 176.295 174.700 0.001 0.000 1.036 133 T CA 1.504 63.590 62.100 -0.024 0.000 1.147 133 T CB -0.172 68.651 68.868 -0.074 0.000 0.862 133 T HN 0.777 nan 8.240 nan 0.000 0.446 134 R N 1.598 122.107 120.500 0.015 0.000 2.555 134 R HA 0.183 4.529 4.340 0.009 0.000 0.272 134 R C 2.134 178.500 176.300 0.109 0.000 1.089 134 R CA -0.254 55.891 56.100 0.074 0.000 1.126 134 R CB -0.096 30.269 30.300 0.108 0.000 1.250 134 R HN 0.475 nan 8.270 nan 0.000 0.551 135 R N 0.338 120.873 120.500 0.058 0.000 2.285 135 R HA -0.145 4.201 4.340 0.009 0.000 0.213 135 R C 1.259 177.577 176.300 0.031 0.000 1.068 135 R CA 1.213 57.332 56.100 0.032 0.000 1.004 135 R CB -0.263 30.052 30.300 0.025 0.000 0.873 135 R HN 0.265 nan 8.270 nan 0.000 0.467 136 R N -0.326 120.215 120.500 0.069 0.000 2.193 136 R HA -0.054 4.292 4.340 0.009 0.000 0.213 136 R C 1.265 177.634 176.300 0.115 0.000 1.055 136 R CA 1.107 57.248 56.100 0.070 0.000 0.995 136 R CB -0.281 30.059 30.300 0.067 0.000 0.893 136 R HN 0.368 nan 8.270 nan 0.000 0.459 137 F N 1.273 121.206 119.950 -0.029 0.000 2.537 137 F HA 0.456 4.988 4.527 0.009 0.000 0.275 137 F C 0.559 176.346 175.800 -0.021 0.000 0.947 137 F CA 0.126 58.111 58.000 -0.024 0.000 1.238 137 F CB 0.136 39.126 39.000 -0.016 0.000 1.071 137 F HN 0.018 nan 8.300 nan 0.000 0.749 138 A N 0.934 123.683 122.820 -0.118 0.000 2.566 138 A HA 0.344 4.670 4.320 0.009 0.000 0.245 138 A C 1.434 178.845 177.584 -0.289 0.000 1.056 138 A CA 0.847 52.788 52.037 -0.159 0.000 0.757 138 A CB -1.333 17.730 19.000 0.104 0.000 0.979 138 A HN 1.580 nan 8.150 nan 0.000 0.508 139 G N 1.322 109.938 108.800 -0.306 0.000 2.184 139 G HA2 -0.303 3.663 3.960 0.009 0.000 0.264 139 G HA3 -0.303 3.663 3.960 0.009 0.000 0.264 139 G C 0.950 175.636 174.900 -0.357 0.000 0.975 139 G CA 0.730 45.526 45.100 -0.508 0.000 0.642 139 G HN 0.739 nan 8.290 nan 0.000 0.536 140 Q N 0.603 120.211 119.800 -0.321 0.000 2.045 140 Q HA -0.135 4.210 4.340 0.009 0.000 0.206 140 Q C 2.905 178.805 176.000 -0.166 0.000 0.991 140 Q CA 2.568 58.239 55.803 -0.221 0.000 0.851 140 Q CB -0.476 28.145 28.738 -0.195 0.000 0.911 140 Q HN 1.048 nan 8.270 nan 0.000 0.418 141 S N -1.328 114.273 115.700 -0.166 0.000 2.505 141 S HA 0.053 4.529 4.470 0.009 0.000 0.216 141 S C 0.253 174.808 174.600 -0.075 0.000 1.018 141 S CA 0.559 58.698 58.200 -0.102 0.000 0.911 141 S CB 0.494 63.647 63.200 -0.077 0.000 0.818 141 S HN 0.272 nan 8.310 nan 0.000 0.497 142 D N 0.970 121.323 120.400 -0.078 0.000 2.746 142 D HA -0.133 4.513 4.640 0.009 0.000 0.236 142 D C -0.727 175.581 176.300 0.012 0.000 1.129 142 D CA 1.227 55.238 54.000 0.019 0.000 0.691 142 D CB -1.364 39.460 40.800 0.039 0.000 1.077 142 D HN 0.584 nan 8.370 nan 0.000 0.432 143 D N -1.666 118.724 120.400 -0.017 0.000 2.671 143 D HA 0.424 5.070 4.640 0.009 0.000 0.273 143 D C -0.373 175.923 176.300 -0.006 0.000 1.264 143 D CA -0.279 53.717 54.000 -0.007 0.000 0.788 143 D CB 1.175 41.968 40.800 -0.012 0.000 1.324 143 D HN -0.064 nan 8.370 nan 0.000 0.424 149 R N 1.089 121.611 120.500 0.037 0.000 2.075 149 R HA 0.110 4.456 4.340 0.009 0.000 0.232 149 R C 2.402 178.726 176.300 0.039 0.000 1.126 149 R CA 1.510 57.631 56.100 0.035 0.000 0.963 149 R CB -0.184 30.137 30.300 0.036 0.000 0.858 149 R HN 0.134 nan 8.270 nan 0.000 0.435 150 I N 1.076 121.677 120.570 0.051 0.000 2.226 150 I HA -0.262 3.914 4.170 0.009 0.000 0.245 150 I C 1.703 177.858 176.117 0.063 0.000 1.100 150 I CA 1.208 62.542 61.300 0.057 0.000 1.374 150 I CB -0.301 37.743 38.000 0.074 0.000 1.057 150 I HN 0.159 nan 8.210 nan 0.000 0.413 151 D N 1.069 121.516 120.400 0.078 0.000 2.149 151 D HA -0.167 4.479 4.640 0.009 0.000 0.198 151 D C 2.172 178.508 176.300 0.060 0.000 0.990 151 D CA 1.151 55.197 54.000 0.076 0.000 0.839 151 D CB -0.093 40.763 40.800 0.094 0.000 0.948 151 D HN 0.306 nan 8.370 nan 0.000 0.460 152 K N 0.326 120.759 120.400 0.055 0.000 2.097 152 K HA -0.040 4.286 4.320 0.009 0.000 0.206 152 K C 2.058 178.705 176.600 0.077 0.000 1.049 152 K CA 1.035 57.357 56.287 0.058 0.000 0.933 152 K CB -0.007 32.518 32.500 0.042 0.000 0.717 152 K HN 0.022 nan 8.250 nan 0.000 0.442 153 A N 1.227 124.084 122.820 0.062 0.000 1.968 153 A HA -0.084 4.242 4.320 0.009 0.000 0.217 153 A C 2.050 179.702 177.584 0.113 0.000 1.169 153 A CA 1.030 53.112 52.037 0.076 0.000 0.638 153 A CB -0.407 18.612 19.000 0.031 0.000 0.812 153 A HN 0.150 nan 8.150 nan 0.000 0.446 154 I N -0.117 120.495 120.570 0.069 0.000 2.315 154 I HA -0.203 3.972 4.170 0.009 0.000 0.248 154 I C 1.762 177.911 176.117 0.053 0.000 1.117 154 I CA 1.177 62.502 61.300 0.042 0.000 1.404 154 I CB -0.369 37.631 38.000 -0.001 0.000 1.071 154 I HN 0.204 nan 8.210 nan 0.000 0.419 155 D N 0.281 120.721 120.400 0.067 0.000 2.116 155 D HA -0.270 4.375 4.640 0.009 0.000 0.193 155 D C 1.904 178.261 176.300 0.094 0.000 0.998 155 D CA 1.519 55.560 54.000 0.068 0.000 0.836 155 D CB -0.494 40.350 40.800 0.072 0.000 0.951 155 D HN 0.390 nan 8.370 nan 0.000 0.449 156 Y N 1.162 121.475 120.300 0.021 0.000 2.097 156 Y HA -0.213 4.343 4.550 0.009 0.000 0.282 156 Y C 2.227 178.152 175.900 0.042 0.000 1.152 156 Y CA 1.475 59.593 58.100 0.030 0.000 1.136 156 Y CB -0.381 38.094 38.460 0.025 0.000 0.975 156 Y HN -0.082 nan 8.280 nan 0.000 0.498 157 I N 0.211 120.834 120.570 0.087 0.000 2.208 157 I HA -0.340 3.836 4.170 0.009 0.000 0.245 157 I C 2.771 178.926 176.117 0.064 0.000 1.097 157 I CA 1.685 63.000 61.300 0.026 0.000 1.363 157 I CB -0.492 37.551 38.000 0.072 0.000 1.051 157 I HN 0.192 nan 8.210 nan 0.000 0.413 158 R N 1.191 121.712 120.500 0.034 0.000 2.096 158 R HA -0.152 4.193 4.340 0.009 0.000 0.235 158 R C 1.542 177.899 176.300 0.095 0.000 1.127 158 R CA 1.839 57.975 56.100 0.060 0.000 0.968 158 R CB -0.292 30.013 30.300 0.009 0.000 0.861 158 R HN 0.497 nan 8.270 nan 0.000 0.440 159 N N -0.662 118.019 118.700 -0.032 0.000 2.461 159 N HA -0.065 4.680 4.740 0.009 0.000 0.188 159 N C -0.276 175.112 175.510 -0.204 0.000 1.134 159 N CA 0.429 53.424 53.050 -0.091 0.000 0.878 159 N CB 0.621 39.056 38.487 -0.087 0.000 0.972 159 N HN 0.026 nan 8.380 nan 0.000 0.456 160 T N -0.224 114.165 114.554 -0.275 0.000 3.068 160 T HA 0.290 4.646 4.350 0.009 0.000 0.364 160 T C -2.485 171.946 174.700 -0.449 0.000 1.161 160 T CA -2.172 59.714 62.100 -0.357 0.000 1.155 160 T CB 1.065 69.618 68.868 -0.525 0.000 1.060 160 T HN -0.195 nan 8.240 nan 0.000 0.513 161 P HA -0.111 nan 4.420 nan 0.000 0.223 161 P C 1.324 178.306 177.300 -0.530 0.000 1.144 161 P CA 0.837 63.376 63.100 -0.936 0.000 0.783 161 P CB 0.054 31.494 31.700 -0.433 0.000 0.771 162 Q N -0.974 118.672 119.800 -0.257 0.000 2.432 162 Q HA 0.040 4.386 4.340 0.009 0.000 0.205 162 Q C 0.107 176.093 176.000 -0.023 0.000 0.945 162 Q CA 0.434 56.187 55.803 -0.084 0.000 0.924 162 Q CB -0.261 28.477 28.738 -0.001 0.000 1.016 162 Q HN -0.010 nan 8.270 nan 0.000 0.503 163 V N 3.655 123.540 119.914 -0.049 0.000 2.370 163 V HA 0.079 4.204 4.120 0.009 0.000 0.257 163 V C 0.951 177.110 176.094 0.108 0.000 1.064 163 V CA -0.035 62.272 62.300 0.011 0.000 0.975 163 V CB 0.377 32.182 31.823 -0.030 0.000 1.067 163 V HN 0.481 nan 8.190 nan 0.000 0.485 164 R N 2.092 122.629 120.500 0.061 0.000 2.308 164 R HA 0.301 4.646 4.340 0.009 0.000 0.202 164 R C 0.129 176.439 176.300 0.016 0.000 0.898 164 R CA -0.200 55.935 56.100 0.058 0.000 1.046 164 R CB 0.546 30.866 30.300 0.033 0.000 1.026 164 R HN 0.550 nan 8.270 nan 0.000 0.512 165 D N 0.878 121.279 120.400 0.002 0.000 2.696 165 D HA 0.267 4.913 4.640 0.009 0.000 0.251 165 D C -1.403 174.893 176.300 -0.007 0.000 1.188 165 D CA -0.727 53.260 54.000 -0.022 0.000 0.876 165 D CB 2.448 43.218 40.800 -0.051 0.000 1.334 165 D HN -0.089 nan 8.370 nan 0.000 0.540 166 V N 4.809 124.720 119.914 -0.005 0.000 2.444 166 V HA 0.363 4.489 4.120 0.009 0.000 0.294 166 V C 0.110 176.211 176.094 0.013 0.000 1.022 166 V CA -0.857 61.445 62.300 0.003 0.000 0.850 166 V CB 1.770 33.590 31.823 -0.005 0.000 0.992 166 V HN 0.546 nan 8.190 nan 0.000 0.426 167 L N 6.138 127.376 121.223 0.026 0.000 2.264 167 L HA 0.564 4.910 4.340 0.009 0.000 0.289 167 L C -0.808 176.081 176.870 0.031 0.000 1.044 167 L CA -0.492 54.372 54.840 0.040 0.000 0.807 167 L CB 1.115 43.213 42.059 0.065 0.000 1.192 167 L HN 0.551 nan 8.230 nan 0.000 0.425 168 L N 4.830 126.070 121.223 0.029 0.000 2.275 168 L HA 0.476 4.822 4.340 0.009 0.000 0.288 168 L C 0.128 177.017 176.870 0.032 0.000 1.046 168 L CA 0.127 54.980 54.840 0.022 0.000 0.805 168 L CB 1.529 43.593 42.059 0.008 0.000 1.193 168 L HN 0.649 nan 8.230 nan 0.000 0.426 169 S N 1.178 116.899 115.700 0.036 0.000 3.003 169 S HA 0.937 5.413 4.470 0.009 0.000 0.313 169 S C -0.274 174.370 174.600 0.073 0.000 1.230 169 S CA 0.272 58.501 58.200 0.048 0.000 0.977 169 S CB 1.579 64.806 63.200 0.045 0.000 1.340 169 S HN 0.919 nan 8.310 nan 0.000 0.608 170 G N 0.217 109.082 108.800 0.108 0.000 2.341 170 G HA2 0.333 4.299 3.960 0.009 0.000 0.059 170 G HA3 0.333 4.299 3.960 0.009 0.000 0.059 170 G C 0.734 175.831 174.900 0.328 0.000 0.897 170 G CA 0.644 45.890 45.100 0.244 0.000 1.142 170 G HN 1.346 nan 8.290 nan 0.000 0.433 171 G N -0.040 108.955 108.800 0.325 0.000 2.609 171 G HA2 0.322 4.288 3.960 0.009 0.000 0.167 171 G HA3 0.322 4.288 3.960 0.009 0.000 0.167 171 G C -0.294 174.651 174.900 0.074 0.000 1.668 171 G CA 1.303 46.490 45.100 0.146 0.000 0.886 171 G HN 0.627 nan 8.290 nan 0.000 0.378 172 D N 0.191 120.598 120.400 0.013 0.000 2.414 172 D HA 0.504 5.150 4.640 0.009 0.000 0.232 172 D C 1.106 177.388 176.300 -0.029 0.000 1.070 172 D CA -0.055 53.927 54.000 -0.031 0.000 0.839 172 D CB 1.580 42.318 40.800 -0.102 0.000 1.079 172 D HN 0.198 nan 8.370 nan 0.000 0.521 173 A N 4.193 127.002 122.820 -0.017 0.000 2.121 173 A HA -0.044 4.282 4.320 0.009 0.000 0.218 173 A C 1.875 179.423 177.584 -0.061 0.000 1.154 173 A CA 0.714 52.740 52.037 -0.018 0.000 0.679 173 A CB -0.150 18.849 19.000 -0.002 0.000 0.795 173 A HN 0.698 nan 8.150 nan 0.000 0.458 174 L N -0.275 120.882 121.223 -0.109 0.000 2.611 174 L HA 0.144 4.489 4.340 0.009 0.000 0.229 174 L C 0.707 177.415 176.870 -0.270 0.000 1.137 174 L CA -0.231 54.491 54.840 -0.196 0.000 0.901 174 L CB 0.049 41.968 42.059 -0.233 0.000 1.098 174 L HN 0.239 nan 8.230 nan 0.000 0.456 175 L N 0.689 121.816 121.223 -0.161 0.000 2.805 175 L HA 0.247 4.592 4.340 0.009 0.000 0.237 175 L C 0.015 176.884 176.870 -0.002 0.000 1.252 175 L CA 0.415 55.196 54.840 -0.098 0.000 1.064 175 L CB 0.235 42.263 42.059 -0.051 0.000 1.361 175 L HN -0.011 nan 8.230 nan 0.000 0.474 176 V N -0.830 119.063 119.914 -0.035 0.000 3.001 176 V HA 0.423 4.549 4.120 0.009 0.000 0.314 176 V C 0.333 176.461 176.094 0.057 0.000 1.099 176 V CA -0.654 61.664 62.300 0.032 0.000 0.989 176 V CB 2.733 34.561 31.823 0.009 0.000 1.040 176 V HN 0.512 nan 8.190 nan 0.000 0.434 177 S N 2.388 118.159 115.700 0.119 0.000 2.584 177 S HA 0.084 4.560 4.470 0.009 0.000 0.270 177 S C 0.730 175.378 174.600 0.081 0.000 1.346 177 S CA -0.100 58.193 58.200 0.156 0.000 1.018 177 S CB 0.598 63.876 63.200 0.130 0.000 0.899 177 S HN 0.740 nan 8.310 nan 0.000 0.542 178 D N 1.413 121.869 120.400 0.093 0.000 2.133 178 D HA -0.107 4.539 4.640 0.009 0.000 0.195 178 D C 1.779 178.112 176.300 0.055 0.000 0.997 178 D CA 1.706 55.739 54.000 0.053 0.000 0.840 178 D CB -0.347 40.494 40.800 0.069 0.000 0.947 178 D HN 0.731 nan 8.370 nan 0.000 0.452 179 E N -0.226 120.014 120.200 0.066 0.000 2.072 179 E HA -0.084 4.271 4.350 0.009 0.000 0.191 179 E C 2.183 178.825 176.600 0.071 0.000 0.985 179 E CA 1.106 57.545 56.400 0.065 0.000 0.801 179 E CB -0.518 29.212 29.700 0.050 0.000 0.750 179 E HN 0.197 nan 8.360 nan 0.000 0.452 180 T N 1.223 115.810 114.554 0.055 0.000 2.737 180 T HA -0.072 4.284 4.350 0.009 0.000 0.265 180 T C 1.794 176.545 174.700 0.086 0.000 1.038 180 T CA 0.658 62.793 62.100 0.059 0.000 1.144 180 T CB -0.241 68.650 68.868 0.037 0.000 0.866 180 T HN 0.069 nan 8.240 nan 0.000 0.434 181 L N 0.774 122.021 121.223 0.041 0.000 1.994 181 L HA -0.129 4.217 4.340 0.009 0.000 0.208 181 L C 2.776 179.626 176.870 -0.034 0.000 1.071 181 L CA 1.879 56.719 54.840 0.000 0.000 0.745 181 L CB -0.485 41.559 42.059 -0.025 0.000 0.892 181 L HN 0.394 nan 8.230 nan 0.000 0.431 182 E N -0.967 119.224 120.200 -0.014 0.000 2.118 182 E HA -0.326 4.029 4.350 0.009 0.000 0.195 182 E C 2.122 178.669 176.600 -0.089 0.000 0.992 182 E CA 1.603 57.959 56.400 -0.073 0.000 0.804 182 E CB -0.342 29.389 29.700 0.051 0.000 0.741 182 E HN 0.517 nan 8.360 nan 0.000 0.458 183 Y N 0.846 121.095 120.300 -0.086 0.000 2.128 183 Y HA -0.241 4.314 4.550 0.009 0.000 0.284 183 Y C 1.941 177.780 175.900 -0.101 0.000 1.154 183 Y CA 2.130 60.188 58.100 -0.070 0.000 1.149 183 Y CB -0.091 38.349 38.460 -0.034 0.000 0.976 183 Y HN 0.044 nan 8.280 nan 0.000 0.505 184 I N -0.203 120.341 120.570 -0.044 0.000 2.202 184 I HA -0.319 3.857 4.170 0.009 0.000 0.242 184 I C 2.293 178.269 176.117 -0.235 0.000 1.091 184 I CA 1.495 62.720 61.300 -0.126 0.000 1.368 184 I CB -0.412 37.583 38.000 -0.008 0.000 1.058 184 I HN 0.244 nan 8.210 nan 0.000 0.410 185 I N 0.898 121.300 120.570 -0.281 0.000 2.179 185 I HA -0.307 3.869 4.170 0.009 0.000 0.242 185 I C 2.852 178.662 176.117 -0.510 0.000 1.088 185 I CA 1.444 62.507 61.300 -0.395 0.000 1.357 185 I CB -0.577 37.114 38.000 -0.515 0.000 1.051 185 I HN 0.200 nan 8.210 nan 0.000 0.409 186 A N 0.684 123.126 122.820 -0.629 0.000 1.908 186 A HA -0.282 4.044 4.320 0.009 0.000 0.218 186 A C 2.333 179.771 177.584 -0.242 0.000 1.181 186 A CA 2.033 53.838 52.037 -0.387 0.000 0.627 186 A CB -0.566 18.313 19.000 -0.201 0.000 0.818 186 A HN 0.299 nan 8.150 nan 0.000 0.445 187 K N -0.612 119.588 120.400 -0.334 0.000 2.103 187 K HA -0.056 4.270 4.320 0.009 0.000 0.207 187 K C 1.768 178.252 176.600 -0.195 0.000 1.048 187 K CA 1.393 57.504 56.287 -0.294 0.000 0.930 187 K CB -0.306 31.947 32.500 -0.413 0.000 0.716 187 K HN 0.511 nan 8.250 nan 0.000 0.444 188 L N 0.126 121.237 121.223 -0.187 0.000 2.156 188 L HA -0.083 4.262 4.340 0.009 0.000 0.208 188 L C 2.141 178.940 176.870 -0.119 0.000 1.095 188 L CA 0.744 55.499 54.840 -0.140 0.000 0.770 188 L CB -0.153 41.834 42.059 -0.120 0.000 0.914 188 L HN 0.060 nan 8.230 nan 0.000 0.439 189 R N -0.106 120.336 120.500 -0.096 0.000 2.307 189 R HA -0.091 4.255 4.340 0.009 0.000 0.199 189 R C 1.620 177.899 176.300 -0.035 0.000 1.000 189 R CA 0.419 56.504 56.100 -0.024 0.000 1.023 189 R CB 0.024 30.379 30.300 0.091 0.000 0.908 189 R HN 0.279 nan 8.270 nan 0.000 0.473 190 E N 0.564 120.721 120.200 -0.071 0.000 2.285 190 E HA 0.050 4.405 4.350 0.009 0.000 0.194 190 E C 0.042 176.585 176.600 -0.096 0.000 0.997 190 E CA 0.473 56.831 56.400 -0.070 0.000 0.845 190 E CB 0.221 29.870 29.700 -0.084 0.000 0.782 190 E HN 0.173 nan 8.360 nan 0.000 0.491 191 I N 1.325 121.806 120.570 -0.148 0.000 2.297 191 I HA 0.131 4.307 4.170 0.009 0.000 0.291 191 I C -1.732 174.224 176.117 -0.269 0.000 1.033 191 I CA -1.877 59.270 61.300 -0.255 0.000 1.253 191 I CB 1.458 39.237 38.000 -0.369 0.000 1.396 191 I HN -0.082 nan 8.210 nan 0.000 0.476 192 P HA -0.207 nan 4.420 nan 0.000 0.216 192 P C 1.229 178.496 177.300 -0.055 0.000 1.150 192 P CA 1.510 64.562 63.100 -0.081 0.000 0.843 192 P CB -0.091 31.602 31.700 -0.012 0.000 0.787 193 H N -2.472 116.589 119.070 -0.015 0.000 2.548 193 H HA 0.129 4.690 4.556 0.010 0.000 0.268 193 H C 0.130 175.448 175.328 -0.016 0.000 0.975 193 H CA 0.076 56.114 56.048 -0.016 0.000 1.195 193 H CB -0.604 29.144 29.762 -0.024 0.000 1.397 193 H HN -0.100 nan 8.280 nan 0.000 0.572 194 V N 3.109 122.926 119.914 -0.161 0.000 2.415 194 V HA -0.036 4.090 4.120 0.009 0.000 0.267 194 V C 0.727 176.812 176.094 -0.014 0.000 1.042 194 V CA 0.355 62.617 62.300 -0.063 0.000 1.000 194 V CB 0.953 32.703 31.823 -0.121 0.000 1.015 194 V HN 0.439 nan 8.190 nan 0.000 0.478 195 E N 4.283 124.492 120.200 0.015 0.000 2.045 195 E HA 0.153 4.508 4.350 0.009 0.000 0.190 195 E C 0.212 176.833 176.600 0.033 0.000 0.968 195 E CA 0.488 56.902 56.400 0.023 0.000 0.813 195 E CB 0.338 30.049 29.700 0.019 0.000 0.780 195 E HN 0.467 nan 8.360 nan 0.000 0.455 196 I N 2.111 122.687 120.570 0.009 0.000 2.377 196 I HA 0.204 4.380 4.170 0.009 0.000 0.293 196 I C -0.162 175.971 176.117 0.027 0.000 0.987 196 I CA -0.679 60.633 61.300 0.020 0.000 1.185 196 I CB 1.567 39.510 38.000 -0.095 0.000 1.341 196 I HN -0.108 nan 8.210 nan 0.000 0.455 197 V N 7.916 127.873 119.914 0.072 0.000 2.459 197 V HA 0.660 4.786 4.120 0.009 0.000 0.295 197 V C -0.267 175.883 176.094 0.094 0.000 1.029 197 V CA -0.522 61.809 62.300 0.051 0.000 0.874 197 V CB 1.579 33.410 31.823 0.013 0.000 0.985 197 V HN 0.928 nan 8.190 nan 0.000 0.438 198 R N 6.769 127.310 120.500 0.068 0.000 2.854 198 R HA 0.799 5.145 4.340 0.009 0.000 0.271 198 R C -0.950 175.395 176.300 0.075 0.000 0.996 198 R CA -0.896 55.267 56.100 0.105 0.000 0.961 198 R CB 2.194 32.548 30.300 0.089 0.000 1.182 198 R HN 0.817 nan 8.270 nan 0.000 0.479 199 I N -1.937 118.684 120.570 0.084 0.000 2.608 199 I HA 0.642 4.817 4.170 0.009 0.000 0.295 199 I C -0.470 175.690 176.117 0.071 0.000 1.049 199 I CA -1.168 60.165 61.300 0.056 0.000 1.063 199 I CB 2.381 40.395 38.000 0.023 0.000 1.248 199 I HN 0.763 nan 8.210 nan 0.000 0.424 200 G N 2.272 111.109 108.800 0.062 0.000 2.422 200 G HA2 0.539 4.505 3.960 0.009 0.000 0.317 200 G HA3 0.539 4.505 3.960 0.009 0.000 0.317 200 G C -1.057 173.866 174.900 0.039 0.000 1.210 200 G CA -0.462 44.682 45.100 0.074 0.000 0.930 200 G HN 0.679 nan 8.290 nan 0.000 0.468 201 S N 1.336 117.055 115.700 0.032 0.000 2.543 201 S HA 0.371 4.846 4.470 0.009 0.000 0.271 201 S C 0.552 175.134 174.600 -0.030 0.000 1.148 201 S CA -0.740 57.448 58.200 -0.020 0.000 0.914 201 S CB 1.721 64.885 63.200 -0.059 0.000 1.096 201 S HN 0.647 nan 8.310 nan 0.000 0.471 202 R N 2.378 122.835 120.500 -0.072 0.000 2.310 202 R HA 0.137 4.483 4.340 0.009 0.000 0.202 202 R C 1.491 177.649 176.300 -0.236 0.000 0.933 202 R CA 0.698 56.709 56.100 -0.148 0.000 1.054 202 R CB -0.276 29.919 30.300 -0.174 0.000 0.985 202 R HN 0.687 nan 8.270 nan 0.000 0.489 203 T N 1.346 115.781 114.554 -0.198 0.000 2.720 203 T HA -0.037 4.319 4.350 0.009 0.000 0.268 203 T C -1.239 173.330 174.700 -0.219 0.000 1.037 203 T CA 1.065 63.032 62.100 -0.220 0.000 1.144 203 T CB -0.375 68.359 68.868 -0.224 0.000 0.864 203 T HN 0.246 nan 8.240 nan 0.000 0.444 204 P HA -0.041 nan 4.420 nan 0.000 0.221 204 P C 1.471 178.640 177.300 -0.219 0.000 1.145 204 P CA 0.568 63.582 63.100 -0.144 0.000 0.795 204 P CB -0.104 31.572 31.700 -0.040 0.000 0.775 205 V N -1.061 118.618 119.914 -0.393 0.000 2.672 205 V HA -0.035 4.090 4.120 0.009 0.000 0.242 205 V C 1.807 177.844 176.094 -0.095 0.000 1.059 205 V CA 1.578 63.640 62.300 -0.397 0.000 1.081 205 V CB -0.376 30.941 31.823 -0.843 0.000 0.752 205 V HN 0.049 nan 8.190 nan 0.000 0.472 206 V N -2.046 117.727 119.914 -0.234 0.000 3.431 206 V HA 0.437 4.562 4.120 0.009 0.000 0.253 206 V C 0.968 177.031 176.094 -0.051 0.000 1.184 206 V CA 0.699 62.881 62.300 -0.197 0.000 1.104 206 V CB 0.618 32.119 31.823 -0.538 0.000 0.799 206 V HN 0.384 nan 8.190 nan 0.000 0.462 207 L N 1.907 123.014 121.223 -0.193 0.000 2.613 207 L HA 0.561 4.907 4.340 0.009 0.000 0.275 207 L C -1.914 174.784 176.870 -0.287 0.000 1.453 207 L CA -1.256 53.444 54.840 -0.233 0.000 0.725 207 L CB 1.361 43.319 42.059 -0.169 0.000 1.013 207 L HN -0.022 nan 8.230 nan 0.000 0.520 208 P HA -0.176 nan 4.420 nan 0.000 0.223 208 P C 0.763 177.933 177.300 -0.216 0.000 1.144 208 P CA 1.034 63.970 63.100 -0.274 0.000 0.783 208 P CB 0.414 31.942 31.700 -0.287 0.000 0.771 209 Q N -0.348 119.314 119.800 -0.230 0.000 2.291 209 Q HA -0.124 4.221 4.340 0.009 0.000 0.205 209 Q C 2.303 178.281 176.000 -0.035 0.000 0.970 209 Q CA 1.075 56.819 55.803 -0.099 0.000 0.876 209 Q CB -0.712 27.978 28.738 -0.080 0.000 0.935 209 Q HN 0.076 nan 8.270 nan 0.000 0.455 210 R N 0.476 120.862 120.500 -0.189 0.000 2.148 210 R HA -0.036 4.309 4.340 0.009 0.000 0.227 210 R C -0.140 175.933 176.300 -0.378 0.000 1.103 210 R CA 0.674 56.450 56.100 -0.540 0.000 0.983 210 R CB 0.079 29.980 30.300 -0.665 0.000 0.874 210 R HN 0.064 nan 8.270 nan 0.000 0.451 211 I N 1.600 122.043 120.570 -0.212 0.000 2.308 211 I HA 0.192 4.367 4.170 0.009 0.000 0.293 211 I C -0.167 175.904 176.117 -0.076 0.000 1.078 211 I CA 0.297 61.513 61.300 -0.140 0.000 1.292 211 I CB 0.397 38.337 38.000 -0.099 0.000 1.423 211 I HN -0.009 nan 8.210 nan 0.000 0.493 212 T N 8.106 122.623 114.554 -0.062 0.000 2.893 212 T HA 0.387 4.743 4.350 0.009 0.000 0.291 212 T C -1.692 173.004 174.700 -0.006 0.000 1.028 212 T CA -1.318 60.776 62.100 -0.011 0.000 0.995 212 T CB 2.385 71.261 68.868 0.012 0.000 1.051 212 T HN 0.242 nan 8.240 nan 0.000 0.470 213 P HA -0.087 nan 4.420 nan 0.000 0.216 213 P C 0.974 178.278 177.300 0.008 0.000 1.153 213 P CA 1.145 64.249 63.100 0.007 0.000 0.858 213 P CB 0.287 31.995 31.700 0.012 0.000 0.789 214 E N -0.573 119.639 120.200 0.019 0.000 2.085 214 E HA -0.156 4.199 4.350 0.009 0.000 0.194 214 E C 2.021 178.630 176.600 0.016 0.000 0.994 214 E CA 0.781 57.195 56.400 0.023 0.000 0.801 214 E CB -1.055 28.670 29.700 0.042 0.000 0.743 214 E HN 0.146 nan 8.360 nan 0.000 0.453 215 L N 0.496 121.720 121.223 0.002 0.000 1.994 215 L HA -0.163 4.183 4.340 0.009 0.000 0.208 215 L C 2.233 179.092 176.870 -0.019 0.000 1.071 215 L CA 1.456 56.285 54.840 -0.019 0.000 0.745 215 L CB -0.404 41.615 42.059 -0.068 0.000 0.892 215 L HN 0.126 nan 8.230 nan 0.000 0.431 216 V N 0.196 120.095 119.914 -0.024 0.000 2.407 216 V HA -0.238 3.887 4.120 0.009 0.000 0.248 216 V C 1.635 177.716 176.094 -0.021 0.000 1.055 216 V CA 0.947 63.232 62.300 -0.024 0.000 1.049 216 V CB -0.536 31.276 31.823 -0.018 0.000 0.662 216 V HN 0.494 nan 8.190 nan 0.000 0.455 220 K N 1.940 122.203 120.400 -0.228 0.000 2.365 220 K HA -0.002 4.323 4.320 0.009 0.000 0.199 220 K C 1.294 177.745 176.600 -0.250 0.000 1.045 220 K CA 0.995 57.067 56.287 -0.358 0.000 0.962 220 K CB 0.025 32.487 32.500 -0.063 0.000 0.759 220 K HN 0.269 nan 8.250 nan 0.000 0.469 221 K N 0.023 120.254 120.400 -0.281 0.000 2.362 221 K HA -0.118 4.208 4.320 0.009 0.000 0.200 221 K C 0.302 176.518 176.600 -0.641 0.000 1.046 221 K CA 1.056 57.059 56.287 -0.474 0.000 0.952 221 K CB -0.050 32.043 32.500 -0.679 0.000 0.753 221 K HN 0.336 nan 8.250 nan 0.000 0.466 222 Y N -0.237 119.985 120.300 -0.129 0.000 2.696 222 Y HA 0.160 4.716 4.550 0.009 0.000 0.260 222 Y C 0.267 176.141 175.900 -0.043 0.000 1.165 222 Y CA -0.762 57.290 58.100 -0.080 0.000 1.189 222 Y CB 0.049 38.461 38.460 -0.080 0.000 1.180 222 Y HN -0.015 nan 8.280 nan 0.000 0.538 223 H N 2.962 122.074 119.070 0.070 0.000 2.972 223 H HA 0.038 4.599 4.556 0.008 0.000 0.343 223 H C -1.984 173.388 175.328 0.073 0.000 1.054 223 H CA -1.294 54.790 56.048 0.059 0.000 1.412 223 H CB 0.529 30.293 29.762 0.004 0.000 1.385 223 H HN 0.151 nan 8.280 nan 0.000 0.600 224 P HA 0.097 nan 4.420 nan 0.000 0.281 224 P C -0.765 176.786 177.300 0.419 0.000 1.286 224 P CA -0.211 63.112 63.100 0.371 0.000 0.772 224 P CB 0.665 32.569 31.700 0.340 0.000 0.862 225 V N 4.698 124.910 119.914 0.497 0.000 2.409 225 V HA 0.347 4.472 4.120 0.009 0.000 0.291 225 V C -0.496 175.780 176.094 0.302 0.000 1.020 225 V CA -0.372 62.111 62.300 0.305 0.000 0.848 225 V CB 1.138 33.004 31.823 0.071 0.000 0.990 225 V HN 0.513 nan 8.190 nan 0.000 0.430 226 W N 4.691 126.023 121.300 0.054 0.000 2.578 226 W HA 0.824 5.492 4.660 0.013 0.000 0.346 226 W C -0.406 176.117 176.519 0.006 0.000 1.075 226 W CA -0.735 56.618 57.345 0.014 0.000 1.233 226 W CB 1.541 30.981 29.460 -0.034 0.000 1.358 226 W HN 0.406 nan 8.180 nan 0.000 0.574 227 L N 3.088 124.434 121.223 0.205 0.000 2.431 227 L HA 0.552 4.898 4.340 0.009 0.000 0.266 227 L C -1.219 175.733 176.870 0.137 0.000 0.978 227 L CA -0.530 54.391 54.840 0.135 0.000 0.822 227 L CB 1.452 43.556 42.059 0.076 0.000 1.310 227 L HN 0.331 nan 8.230 nan 0.000 0.409 228 N N 2.217 121.004 118.700 0.145 0.000 2.321 228 N HA 0.468 5.213 4.740 0.009 0.000 0.299 228 N C -0.851 174.767 175.510 0.181 0.000 1.048 228 N CA -0.355 52.806 53.050 0.185 0.000 0.836 228 N CB 2.322 40.957 38.487 0.246 0.000 1.269 228 N HN 0.642 nan 8.380 nan 0.000 0.486 229 T N -0.805 113.879 114.554 0.217 0.000 2.718 229 T HA 0.329 4.685 4.350 0.009 0.000 0.267 229 T C -1.024 173.843 174.700 0.278 0.000 0.957 229 T CA -0.296 61.915 62.100 0.185 0.000 1.025 229 T CB 0.737 69.674 68.868 0.116 0.000 1.355 229 T HN 0.624 nan 8.240 nan 0.000 0.572 230 H N 0.274 119.365 119.070 0.035 0.000 2.695 230 H HA 0.356 4.917 4.556 0.009 0.000 0.222 230 H C -1.402 173.940 175.328 0.024 0.000 1.412 230 H CA -0.586 55.508 56.048 0.076 0.000 1.347 230 H CB -0.309 29.477 29.762 0.040 0.000 1.858 230 H HN 0.293 nan 8.280 nan 0.000 0.519 231 F N 1.325 121.410 119.950 0.225 0.000 2.427 231 F HA 0.169 4.702 4.527 0.009 0.000 0.352 231 F C 1.040 176.952 175.800 0.187 0.000 1.100 231 F CA 0.153 58.248 58.000 0.159 0.000 1.191 231 F CB 1.031 40.115 39.000 0.139 0.000 1.128 231 F HN 0.487 nan 8.300 nan 0.000 0.533 232 N N -0.135 118.758 118.700 0.322 0.000 2.273 232 N HA -0.005 4.741 4.740 0.009 0.000 0.192 232 N C -0.503 175.175 175.510 0.280 0.000 1.132 232 N CA -0.016 53.191 53.050 0.262 0.000 0.887 232 N CB 0.458 39.042 38.487 0.161 0.000 1.048 232 N HN 0.443 nan 8.380 nan 0.000 0.490 233 H N -0.481 118.708 119.070 0.199 0.000 2.930 233 H HA 0.182 4.744 4.556 0.009 0.000 0.371 233 H C -2.286 173.138 175.328 0.160 0.000 1.169 233 H CA -1.709 54.428 56.048 0.148 0.000 1.157 233 H CB 2.501 32.334 29.762 0.118 0.000 1.789 233 H HN -0.192 nan 8.280 nan 0.000 0.547 234 P HA -0.123 nan 4.420 nan 0.000 0.220 234 P C 0.819 178.196 177.300 0.128 0.000 1.144 234 P CA 1.032 64.091 63.100 -0.069 0.000 0.800 234 P CB 0.401 31.988 31.700 -0.187 0.000 0.772 235 N N -0.205 118.708 118.700 0.355 0.000 2.364 235 N HA -0.128 4.618 4.740 0.009 0.000 0.183 235 N C 1.335 176.992 175.510 0.244 0.000 1.022 235 N CA 0.932 54.158 53.050 0.294 0.000 0.883 235 N CB -0.563 38.089 38.487 0.276 0.000 0.965 235 N HN 0.372 nan 8.380 nan 0.000 0.438 236 E N -0.199 120.198 120.200 0.328 0.000 2.482 236 E HA 0.092 4.448 4.350 0.009 0.000 0.196 236 E C -0.044 176.846 176.600 0.483 0.000 1.047 236 E CA 0.133 56.776 56.400 0.405 0.000 0.869 236 E CB 0.278 30.277 29.700 0.497 0.000 0.836 236 E HN 0.348 nan 8.360 nan 0.000 0.520 237 I N 1.221 121.986 120.570 0.325 0.000 2.312 237 I HA 0.149 4.325 4.170 0.009 0.000 0.291 237 I C 0.074 176.300 176.117 0.181 0.000 1.031 237 I CA 0.013 61.441 61.300 0.213 0.000 1.293 237 I CB 1.412 39.413 38.000 0.000 0.000 1.403 237 I HN -0.152 nan 8.210 nan 0.000 0.484 238 T N 3.850 118.532 114.554 0.213 0.000 2.843 238 T HA 0.108 4.463 4.350 0.009 0.000 0.302 238 T C 0.775 175.586 174.700 0.185 0.000 1.232 238 T CA -0.531 61.698 62.100 0.216 0.000 1.009 238 T CB 2.401 71.463 68.868 0.324 0.000 1.254 238 T HN 0.701 nan 8.240 nan 0.000 0.504 239 E N 0.662 120.962 120.200 0.165 0.000 2.070 239 E HA -0.231 4.125 4.350 0.009 0.000 0.197 239 E C 1.209 177.896 176.600 0.144 0.000 1.004 239 E CA 2.020 58.503 56.400 0.137 0.000 0.805 239 E CB 0.141 29.918 29.700 0.128 0.000 0.744 239 E HN 0.580 nan 8.360 nan 0.000 0.451 240 E N 0.177 120.491 120.200 0.190 0.000 2.051 240 E HA -0.178 4.178 4.350 0.009 0.000 0.192 240 E C 2.226 178.877 176.600 0.086 0.000 0.991 240 E CA 1.738 58.212 56.400 0.123 0.000 0.799 240 E CB -0.215 29.542 29.700 0.096 0.000 0.748 240 E HN 0.324 nan 8.360 nan 0.000 0.449 241 S N -0.328 115.477 115.700 0.175 0.000 2.402 241 S HA -0.115 4.360 4.470 0.009 0.000 0.229 241 S C 2.045 176.766 174.600 0.203 0.000 1.021 241 S CA 1.352 59.682 58.200 0.217 0.000 0.974 241 S CB -0.647 62.801 63.200 0.414 0.000 0.800 241 S HN 0.142 nan 8.310 nan 0.000 0.484 242 T N 2.216 116.863 114.554 0.154 0.000 2.720 242 T HA -0.080 4.275 4.350 0.009 0.000 0.268 242 T C 1.913 176.655 174.700 0.071 0.000 1.037 242 T CA 1.794 63.950 62.100 0.093 0.000 1.144 242 T CB -0.346 68.564 68.868 0.071 0.000 0.864 242 T HN 0.491 nan 8.240 nan 0.000 0.444 243 R N 1.742 122.282 120.500 0.067 0.000 2.075 243 R HA 0.144 4.489 4.340 0.009 0.000 0.232 243 R C 2.389 178.707 176.300 0.031 0.000 1.126 243 R CA 1.652 57.778 56.100 0.043 0.000 0.963 243 R CB -0.991 29.335 30.300 0.042 0.000 0.858 243 R HN 0.309 nan 8.270 nan 0.000 0.435 244 A N 0.020 122.859 122.820 0.031 0.000 1.883 244 A HA -0.208 4.118 4.320 0.009 0.000 0.217 244 A C 2.531 180.135 177.584 0.034 0.000 1.186 244 A CA 1.798 53.843 52.037 0.013 0.000 0.624 244 A CB -1.221 17.777 19.000 -0.004 0.000 0.822 244 A HN 0.572 nan 8.150 nan 0.000 0.444 245 C N -1.000 118.344 119.300 0.073 0.000 2.425 245 C HA -0.108 4.358 4.460 0.009 0.000 0.277 245 C C 2.843 177.851 174.990 0.029 0.000 1.280 245 C CA 1.172 60.232 59.018 0.070 0.000 1.744 245 C CB -1.302 26.498 27.740 0.100 0.000 1.989 245 C HN 0.774 nan 8.230 nan 0.000 0.491 246 Q N 0.428 120.242 119.800 0.024 0.000 2.084 246 Q HA -0.174 4.171 4.340 0.009 0.000 0.202 246 Q C 2.162 178.163 176.000 0.001 0.000 0.978 246 Q CA 1.503 57.311 55.803 0.008 0.000 0.844 246 Q CB -0.178 28.567 28.738 0.012 0.000 0.898 246 Q HN 0.668 nan 8.270 nan 0.000 0.426 247 L N 0.285 121.510 121.223 0.004 0.000 2.046 247 L HA -0.227 4.118 4.340 0.009 0.000 0.208 247 L C 2.472 179.339 176.870 -0.006 0.000 1.077 247 L CA 0.930 55.769 54.840 -0.002 0.000 0.747 247 L CB -0.328 41.728 42.059 -0.005 0.000 0.896 247 L HN 0.292 nan 8.230 nan 0.000 0.432 248 L N -0.731 120.489 121.223 -0.005 0.000 2.005 248 L HA -0.188 4.158 4.340 0.009 0.000 0.207 248 L C 2.855 179.717 176.870 -0.014 0.000 1.072 248 L CA 1.283 56.119 54.840 -0.006 0.000 0.744 248 L CB -0.717 41.341 42.059 -0.001 0.000 0.895 248 L HN 0.222 nan 8.230 nan 0.000 0.433 249 A N -0.289 122.518 122.820 -0.022 0.000 1.908 249 A HA -0.241 4.085 4.320 0.009 0.000 0.218 249 A C 1.883 179.438 177.584 -0.048 0.000 1.181 249 A CA 2.070 54.079 52.037 -0.047 0.000 0.627 249 A CB -0.576 18.397 19.000 -0.046 0.000 0.818 249 A HN 0.376 nan 8.150 nan 0.000 0.445 250 D N -0.165 120.217 120.400 -0.030 0.000 2.310 250 D HA 0.068 4.714 4.640 0.009 0.000 0.212 250 D C 1.717 178.008 176.300 -0.015 0.000 0.965 250 D CA 1.109 55.093 54.000 -0.026 0.000 0.879 250 D CB -0.186 40.604 40.800 -0.018 0.000 0.921 250 D HN 0.447 nan 8.370 nan 0.000 0.510 251 A N -0.315 122.505 122.820 0.001 0.000 2.251 251 A HA 0.426 4.751 4.320 0.009 0.000 0.209 251 A C 1.717 179.362 177.584 0.103 0.000 1.187 251 A CA 0.810 52.869 52.037 0.037 0.000 0.823 251 A CB -0.251 18.768 19.000 0.031 0.000 0.846 251 A HN 0.201 nan 8.150 nan 0.000 0.486 252 G N -1.078 107.723 108.800 0.001 0.000 2.136 252 G HA2 -0.136 3.829 3.960 0.009 0.000 0.242 252 G HA3 -0.136 3.829 3.960 0.009 0.000 0.242 252 G C 0.396 175.202 174.900 -0.157 0.000 0.989 252 G CA 0.407 45.437 45.100 -0.116 0.000 0.682 252 G HN 1.721 nan 8.290 nan 0.000 0.522 253 V N 0.489 120.394 119.914 -0.016 0.000 2.408 253 V HA 0.694 4.820 4.120 0.009 0.000 0.267 253 V C -1.864 174.089 176.094 -0.234 0.000 1.047 253 V CA -2.100 60.165 62.300 -0.058 0.000 0.937 253 V CB 1.118 32.972 31.823 0.052 0.000 0.999 253 V HN 0.076 nan 8.190 nan 0.000 0.472 254 P HA 0.349 nan 4.420 nan 0.000 0.271 254 P C -0.870 176.284 177.300 -0.244 0.000 1.220 254 P CA 0.084 62.856 63.100 -0.547 0.000 0.768 254 P CB 0.519 31.430 31.700 -1.314 0.000 0.848 255 L N 2.859 124.014 121.223 -0.114 0.000 2.322 255 L HA 0.741 5.087 4.340 0.009 0.000 0.281 255 L C 0.906 177.804 176.870 0.047 0.000 1.014 255 L CA -0.399 54.445 54.840 0.007 0.000 0.815 255 L CB 1.909 43.987 42.059 0.032 0.000 1.247 255 L HN 0.427 nan 8.230 nan 0.000 0.421 256 G N 1.339 110.195 108.800 0.092 0.000 2.498 256 G HA2 0.354 4.320 3.960 0.009 0.000 0.312 256 G HA3 0.354 4.320 3.960 0.009 0.000 0.312 256 G C -1.609 173.424 174.900 0.223 0.000 1.230 256 G CA -0.489 44.676 45.100 0.108 0.000 0.968 256 G HN 0.567 nan 8.290 nan 0.000 0.481 257 N N 0.087 118.953 118.700 0.276 0.000 2.284 257 N HA 0.285 5.031 4.740 0.009 0.000 0.300 257 N C -1.239 174.480 175.510 0.350 0.000 1.047 257 N CA -0.309 52.939 53.050 0.330 0.000 0.821 257 N CB 2.131 40.803 38.487 0.308 0.000 1.337 257 N HN 0.436 nan 8.380 nan 0.000 0.482 258 Q N 1.721 121.743 119.800 0.370 0.000 2.413 258 Q HA 0.318 4.663 4.340 0.009 0.000 0.258 258 Q C -0.856 175.357 176.000 0.355 0.000 1.037 258 Q CA -0.565 55.462 55.803 0.374 0.000 0.764 258 Q CB 1.789 30.814 28.738 0.478 0.000 1.217 258 Q HN 0.403 nan 8.270 nan 0.000 0.490 259 S N 1.182 117.077 115.700 0.326 0.000 2.610 259 S HA 0.450 4.925 4.470 0.009 0.000 0.273 259 S C -0.473 174.308 174.600 0.302 0.000 1.274 259 S CA -0.697 57.693 58.200 0.318 0.000 1.023 259 S CB 1.485 64.824 63.200 0.232 0.000 0.962 259 S HN 0.483 nan 8.310 nan 0.000 0.523 260 V N 4.498 124.552 119.914 0.234 0.000 2.513 260 V HA 0.544 4.669 4.120 0.009 0.000 0.299 260 V C -0.438 175.708 176.094 0.086 0.000 1.035 260 V CA -0.906 61.495 62.300 0.168 0.000 0.889 260 V CB 1.337 33.219 31.823 0.098 0.000 0.988 260 V HN 0.824 nan 8.190 nan 0.000 0.440 261 L N 6.906 128.202 121.223 0.122 0.000 2.407 261 L HA 0.413 4.758 4.340 0.009 0.000 0.282 261 L C -0.983 175.919 176.870 0.054 0.000 1.110 261 L CA -0.022 54.868 54.840 0.083 0.000 0.863 261 L CB 0.236 42.360 42.059 0.108 0.000 1.207 261 L HN 0.682 nan 8.230 nan 0.000 0.454 262 L N 5.836 127.078 121.223 0.033 0.000 2.376 262 L HA 0.470 4.816 4.340 0.009 0.000 0.275 262 L C 0.138 177.085 176.870 0.128 0.000 0.987 262 L CA -0.597 54.274 54.840 0.051 0.000 0.828 262 L CB 1.933 43.930 42.059 -0.103 0.000 1.249 262 L HN 0.560 nan 8.230 nan 0.000 0.409 263 R N 2.094 122.697 120.500 0.172 0.000 2.484 263 R HA 0.257 4.603 4.340 0.009 0.000 0.293 263 R C 1.033 177.424 176.300 0.152 0.000 1.023 263 R CA 1.341 57.519 56.100 0.129 0.000 1.037 263 R CB 0.332 30.689 30.300 0.094 0.000 0.951 263 R HN 0.927 nan 8.270 nan 0.000 0.418 264 G N 2.180 111.046 108.800 0.111 0.000 2.176 264 G HA2 -0.320 3.646 3.960 0.009 0.000 0.253 264 G HA3 -0.320 3.646 3.960 0.009 0.000 0.253 264 G C 0.380 175.347 174.900 0.113 0.000 0.979 264 G CA 0.391 45.553 45.100 0.103 0.000 0.641 264 G HN 0.665 nan 8.290 nan 0.000 0.530 265 V N -0.373 119.619 119.914 0.130 0.000 2.996 265 V HA 0.411 4.536 4.120 0.009 0.000 0.235 265 V C 1.062 177.277 176.094 0.201 0.000 1.205 265 V CA 1.959 64.337 62.300 0.130 0.000 1.225 265 V CB 0.400 32.282 31.823 0.099 0.000 0.995 265 V HN 0.891 nan 8.190 nan 0.000 0.484 266 N N 0.359 119.145 118.700 0.143 0.000 2.286 266 N HA 0.091 4.837 4.740 0.009 0.000 0.245 266 N C -0.362 175.184 175.510 0.060 0.000 1.363 266 N CA 0.356 53.481 53.050 0.125 0.000 0.822 266 N CB -0.872 37.688 38.487 0.122 0.000 1.345 266 N HN 0.624 nan 8.380 nan 0.000 0.494 267 D N 0.602 121.036 120.400 0.057 0.000 2.767 267 D HA 0.157 4.802 4.640 0.009 0.000 0.231 267 D C -0.457 175.847 176.300 0.006 0.000 1.105 267 D CA -0.361 53.651 54.000 0.020 0.000 1.024 267 D CB -0.590 40.229 40.800 0.032 0.000 1.123 267 D HN 0.272 nan 8.370 nan 0.000 0.470 268 C N 0.570 119.864 119.300 -0.010 0.000 2.931 268 C HA 0.257 4.722 4.460 0.009 0.000 0.370 268 C C 1.176 176.113 174.990 -0.088 0.000 1.071 268 C CA -0.788 58.220 59.018 -0.017 0.000 1.266 268 C CB 1.007 28.779 27.740 0.053 0.000 1.691 268 C HN 0.295 nan 8.230 nan 0.000 0.511 269 V N 5.417 125.209 119.914 -0.202 0.000 2.626 269 V HA -0.080 4.046 4.120 0.009 0.000 0.252 269 V C 2.081 177.974 176.094 -0.334 0.000 1.067 269 V CA 2.240 64.360 62.300 -0.301 0.000 1.081 269 V CB -0.671 30.918 31.823 -0.391 0.000 0.686 269 V HN 0.971 nan 8.190 nan 0.000 0.468 270 H N -0.377 118.661 119.070 -0.053 0.000 2.326 270 H HA 0.035 4.596 4.556 0.009 0.000 0.301 270 H C 1.418 176.715 175.328 -0.052 0.000 1.081 270 H CA 1.444 57.463 56.048 -0.048 0.000 1.334 270 H CB -0.612 29.132 29.762 -0.031 0.000 1.385 270 H HN 0.355 nan 8.280 nan 0.000 0.504 274 E N 1.663 121.835 120.200 -0.046 0.000 2.085 274 E HA -0.175 4.180 4.350 0.009 0.000 0.194 274 E C 1.913 178.472 176.600 -0.068 0.000 0.994 274 E CA 1.388 57.758 56.400 -0.050 0.000 0.801 274 E CB 0.042 29.711 29.700 -0.051 0.000 0.743 274 E HN 0.367 nan 8.360 nan 0.000 0.453 275 L N 0.347 121.522 121.223 -0.079 0.000 2.017 275 L HA -0.149 4.197 4.340 0.009 0.000 0.208 275 L C 2.487 179.316 176.870 -0.068 0.000 1.073 275 L CA 1.138 55.933 54.840 -0.076 0.000 0.745 275 L CB -0.260 41.771 42.059 -0.047 0.000 0.894 275 L HN 0.165 nan 8.230 nan 0.000 0.432 276 V N 0.507 120.388 119.914 -0.055 0.000 2.427 276 V HA -0.264 3.861 4.120 0.009 0.000 0.248 276 V C 2.237 178.292 176.094 -0.064 0.000 1.051 276 V CA 1.788 64.057 62.300 -0.052 0.000 1.048 276 V CB -0.565 31.227 31.823 -0.051 0.000 0.666 276 V HN 0.532 nan 8.190 nan 0.000 0.456 277 N N 0.058 118.718 118.700 -0.067 0.000 2.188 277 N HA -0.122 4.623 4.740 0.009 0.000 0.184 277 N C 1.799 177.281 175.510 -0.046 0.000 1.018 277 N CA 1.176 54.192 53.050 -0.057 0.000 0.858 277 N CB -0.245 38.212 38.487 -0.050 0.000 0.989 277 N HN 0.487 nan 8.380 nan 0.000 0.426 278 K N 0.569 120.932 120.400 -0.062 0.000 2.097 278 K HA 0.031 4.356 4.320 0.009 0.000 0.205 278 K C 2.037 178.569 176.600 -0.114 0.000 1.050 278 K CA 0.602 56.843 56.287 -0.077 0.000 0.938 278 K CB -0.128 32.320 32.500 -0.085 0.000 0.718 278 K HN 0.122 nan 8.250 nan 0.000 0.442 279 L N 0.450 121.589 121.223 -0.140 0.000 2.083 279 L HA -0.173 4.172 4.340 0.009 0.000 0.209 279 L C 2.326 179.150 176.870 -0.077 0.000 1.083 279 L CA 0.788 55.521 54.840 -0.179 0.000 0.752 279 L CB -0.306 41.668 42.059 -0.141 0.000 0.899 279 L HN 0.006 nan 8.230 nan 0.000 0.433 280 V N -0.319 119.588 119.914 -0.011 0.000 2.515 280 V HA -0.237 3.888 4.120 0.009 0.000 0.250 280 V C 2.521 178.641 176.094 0.044 0.000 1.058 280 V CA 1.472 63.817 62.300 0.074 0.000 1.064 280 V CB -0.336 31.583 31.823 0.160 0.000 0.675 280 V HN 0.372 nan 8.190 nan 0.000 0.461 281 K N 0.171 120.577 120.400 0.010 0.000 2.147 281 K HA -0.104 4.222 4.320 0.009 0.000 0.205 281 K C 1.669 178.259 176.600 -0.017 0.000 1.049 281 K CA 1.804 58.091 56.287 -0.001 0.000 0.936 281 K CB -0.188 32.305 32.500 -0.011 0.000 0.722 281 K HN 0.701 nan 8.250 nan 0.000 0.446 282 I N -2.556 117.991 120.570 -0.039 0.000 3.891 282 I HA 0.180 4.356 4.170 0.009 0.000 0.331 282 I C -0.455 175.644 176.117 -0.030 0.000 1.406 282 I CA -0.307 60.971 61.300 -0.038 0.000 1.139 282 I CB 0.191 38.155 38.000 -0.060 0.000 1.056 282 I HN -0.007 nan 8.210 nan 0.000 0.399 283 R N 0.124 120.609 120.500 -0.026 0.000 3.656 283 R HA -0.075 4.271 4.340 0.009 0.000 0.297 283 R C -0.843 175.447 176.300 -0.018 0.000 1.166 283 R CA 0.489 56.572 56.100 -0.029 0.000 0.799 283 R CB -2.130 28.144 30.300 -0.043 0.000 1.285 283 R HN 0.354 nan 8.270 nan 0.000 0.477 284 V N 1.230 121.140 119.914 -0.007 0.000 2.370 284 V HA 0.328 4.454 4.120 0.009 0.000 0.283 284 V C 0.607 176.729 176.094 0.047 0.000 1.023 284 V CA -0.780 61.535 62.300 0.024 0.000 0.857 284 V CB 1.668 33.502 31.823 0.018 0.000 0.985 284 V HN 0.076 nan 8.190 nan 0.000 0.443 285 R N 6.318 126.857 120.500 0.065 0.000 2.216 285 R HA 0.376 4.721 4.340 0.009 0.000 0.332 285 R C -2.758 173.612 176.300 0.117 0.000 1.056 285 R CA -2.688 53.471 56.100 0.097 0.000 0.901 285 R CB 1.024 31.368 30.300 0.074 0.000 1.039 285 R HN 0.373 nan 8.270 nan 0.000 0.456 286 P HA -0.034 nan 4.420 nan 0.000 0.264 286 P C -0.605 176.786 177.300 0.151 0.000 1.193 286 P CA 0.313 63.487 63.100 0.123 0.000 0.763 286 P CB 0.321 32.063 31.700 0.069 0.000 0.810 287 Y N 4.210 124.489 120.300 -0.035 0.000 2.697 287 Y HA 0.336 4.892 4.550 0.009 0.000 0.268 287 Y C -0.377 175.314 175.900 -0.347 0.000 1.092 287 Y CA 0.495 58.468 58.100 -0.211 0.000 1.304 287 Y CB 0.120 38.458 38.460 -0.204 0.000 1.446 287 Y HN 0.281 nan 8.280 nan 0.000 0.491 288 Y N 0.362 120.550 120.300 -0.186 0.000 2.512 288 Y HA 0.555 5.111 4.550 0.010 0.000 0.348 288 Y C -0.941 174.845 175.900 -0.191 0.000 0.990 288 Y CA -1.330 56.529 58.100 -0.401 0.000 1.033 288 Y CB 2.274 40.200 38.460 -0.889 0.000 1.259 288 Y HN -0.309 nan 8.280 nan 0.000 0.461 289 I N 3.054 123.656 120.570 0.054 0.000 2.362 289 I HA 0.248 4.424 4.170 0.009 0.000 0.289 289 I C -1.227 174.929 176.117 0.065 0.000 0.994 289 I CA -0.677 60.697 61.300 0.123 0.000 1.158 289 I CB 0.945 39.056 38.000 0.185 0.000 1.315 289 I HN 0.474 nan 8.210 nan 0.000 0.451 290 Y N 4.238 124.615 120.300 0.129 0.000 2.313 290 Y HA 0.263 4.819 4.550 0.009 0.000 0.332 290 Y C 0.579 176.562 175.900 0.138 0.000 1.071 290 Y CA -0.457 57.668 58.100 0.041 0.000 1.169 290 Y CB 0.973 39.410 38.460 -0.037 0.000 1.192 290 Y HN 0.478 nan 8.280 nan 0.000 0.487 291 Q N 2.570 122.544 119.800 0.290 0.000 2.286 291 Q HA 0.043 4.388 4.340 0.009 0.000 0.290 291 Q C -0.445 175.665 176.000 0.182 0.000 1.049 291 Q CA -0.162 55.812 55.803 0.285 0.000 0.923 291 Q CB 0.425 29.247 28.738 0.139 0.000 1.183 291 Q HN 0.829 nan 8.270 nan 0.000 0.383 292 C N 5.915 125.307 119.300 0.154 0.000 2.633 292 C HA 0.082 4.548 4.460 0.009 0.000 0.415 292 C C -0.149 174.888 174.990 0.078 0.000 1.393 292 C CA -0.639 58.441 59.018 0.105 0.000 1.700 292 C CB -0.993 26.811 27.740 0.107 0.000 2.541 292 C HN 0.844 nan 8.230 nan 0.000 0.603 293 D N 3.503 123.930 120.400 0.045 0.000 2.361 293 D HA 0.085 4.731 4.640 0.009 0.000 0.239 293 D C 0.704 177.030 176.300 0.043 0.000 1.200 293 D CA 0.113 54.127 54.000 0.024 0.000 0.915 293 D CB 0.569 41.361 40.800 -0.014 0.000 1.170 293 D HN 0.601 nan 8.370 nan 0.000 0.444 294 L N 1.116 122.359 121.223 0.033 0.000 2.862 294 L HA 0.069 4.415 4.340 0.009 0.000 0.240 294 L C 0.520 177.418 176.870 0.047 0.000 1.283 294 L CA -0.039 54.827 54.840 0.042 0.000 1.117 294 L CB -0.531 41.546 42.059 0.030 0.000 1.444 294 L HN 0.017 nan 8.230 nan 0.000 0.456 295 S N 0.479 116.210 115.700 0.052 0.000 2.603 295 S HA 0.284 4.760 4.470 0.009 0.000 0.268 295 S C 0.152 174.795 174.600 0.073 0.000 1.317 295 S CA -0.741 57.492 58.200 0.055 0.000 1.012 295 S CB 1.189 64.419 63.200 0.050 0.000 0.926 295 S HN 0.044 nan 8.310 nan 0.000 0.539 296 L N 2.456 123.718 121.223 0.065 0.000 2.559 296 L HA 0.234 4.580 4.340 0.009 0.000 0.274 296 L C 1.558 178.486 176.870 0.097 0.000 1.205 296 L CA 1.424 56.305 54.840 0.068 0.000 0.907 296 L CB -0.968 41.122 42.059 0.051 0.000 1.153 296 L HN 1.041 nan 8.230 nan 0.000 0.490 297 G N 3.378 112.243 108.800 0.108 0.000 2.148 297 G HA2 -0.275 3.690 3.960 0.009 0.000 0.254 297 G HA3 -0.275 3.690 3.960 0.009 0.000 0.254 297 G C 0.765 175.815 174.900 0.251 0.000 0.981 297 G CA 0.366 45.555 45.100 0.149 0.000 0.670 297 G HN 0.555 nan 8.290 nan 0.000 0.528 298 L N 0.047 121.400 121.223 0.215 0.000 2.592 298 L HA 0.257 4.603 4.340 0.009 0.000 0.227 298 L C 2.183 179.150 176.870 0.161 0.000 1.127 298 L CA 0.586 55.571 54.840 0.241 0.000 0.884 298 L CB 0.003 42.190 42.059 0.213 0.000 1.065 298 L HN 0.400 nan 8.230 nan 0.000 0.457 299 E N 0.892 121.195 120.200 0.172 0.000 2.171 299 E HA -0.263 4.092 4.350 0.009 0.000 0.197 299 E C 1.908 178.561 176.600 0.088 0.000 0.997 299 E CA 1.456 57.928 56.400 0.120 0.000 0.810 299 E CB 0.079 29.841 29.700 0.103 0.000 0.738 299 E HN 0.663 nan 8.360 nan 0.000 0.467 300 H N -1.665 117.382 119.070 -0.038 0.000 2.546 300 H HA -0.067 4.495 4.556 0.009 0.000 0.277 300 H C 1.251 176.469 175.328 -0.183 0.000 1.004 300 H CA 0.633 56.594 56.048 -0.144 0.000 1.231 300 H CB -0.580 29.034 29.762 -0.246 0.000 1.382 300 H HN 0.258 nan 8.280 nan 0.000 0.580 301 F N 1.268 120.999 119.950 -0.365 0.000 2.698 301 F HA 0.233 4.766 4.527 0.010 0.000 0.295 301 F C 1.346 177.104 175.800 -0.070 0.000 1.124 301 F CA -0.388 57.480 58.000 -0.220 0.000 1.426 301 F CB 0.395 39.256 39.000 -0.232 0.000 1.120 301 F HN -0.097 nan 8.300 nan 0.000 0.583 302 R N 0.760 121.337 120.500 0.128 0.000 2.643 302 R HA 0.229 4.575 4.340 0.009 0.000 0.270 302 R C 0.318 176.671 176.300 0.089 0.000 1.061 302 R CA 0.403 56.569 56.100 0.110 0.000 1.107 302 R CB 0.546 30.902 30.300 0.094 0.000 0.999 302 R HN 0.048 nan 8.270 nan 0.000 0.460 303 T N -0.630 113.977 114.554 0.088 0.000 2.926 303 T HA 0.537 4.893 4.350 0.009 0.000 0.289 303 T C -2.519 172.224 174.700 0.072 0.000 1.054 303 T CA -2.167 59.974 62.100 0.068 0.000 1.015 303 T CB 1.830 70.730 68.868 0.052 0.000 1.167 303 T HN 0.280 nan 8.240 nan 0.000 0.526 304 P HA 0.225 nan 4.420 nan 0.000 0.272 304 P C 1.162 178.514 177.300 0.088 0.000 1.223 304 P CA -0.504 62.633 63.100 0.062 0.000 0.784 304 P CB 0.463 32.187 31.700 0.040 0.000 0.923 305 V N 1.382 121.372 119.914 0.127 0.000 2.594 305 V HA -0.231 3.895 4.120 0.009 0.000 0.253 305 V C 2.452 178.649 176.094 0.171 0.000 1.069 305 V CA 2.576 65.019 62.300 0.238 0.000 1.082 305 V CB -1.467 30.476 31.823 0.201 0.000 0.680 305 V HN 0.751 nan 8.190 nan 0.000 0.469 306 S N -0.671 115.074 115.700 0.075 0.000 2.442 306 S HA -0.219 4.257 4.470 0.009 0.000 0.236 306 S C 2.015 176.580 174.600 -0.059 0.000 1.007 306 S CA 1.022 59.233 58.200 0.019 0.000 0.965 306 S CB -0.324 62.884 63.200 0.014 0.000 0.773 306 S HN 0.419 nan 8.310 nan 0.000 0.504 307 K N 1.794 122.150 120.400 -0.074 0.000 2.032 307 K HA -0.014 4.311 4.320 0.009 0.000 0.209 307 K C 2.287 178.700 176.600 -0.313 0.000 1.048 307 K CA 1.676 57.880 56.287 -0.138 0.000 0.927 307 K CB -1.388 31.057 32.500 -0.092 0.000 0.712 307 K HN 0.521 nan 8.250 nan 0.000 0.441 308 G N 1.046 109.481 108.800 -0.609 0.000 2.422 308 G HA2 -0.205 3.760 3.960 0.009 0.000 0.218 308 G HA3 -0.205 3.760 3.960 0.009 0.000 0.218 308 G C 1.769 176.159 174.900 -0.850 0.000 1.146 308 G CA 0.718 44.959 45.100 -1.430 0.000 0.769 308 G HN 0.291 nan 8.290 nan 0.000 0.547 309 I N 0.535 120.891 120.570 -0.357 0.000 2.226 309 I HA -0.180 3.996 4.170 0.009 0.000 0.245 309 I C 2.683 178.738 176.117 -0.104 0.000 1.100 309 I CA 1.612 62.860 61.300 -0.086 0.000 1.374 309 I CB -0.193 37.816 38.000 0.014 0.000 1.057 309 I HN 0.331 nan 8.210 nan 0.000 0.413 310 E N 1.632 121.753 120.200 -0.132 0.000 2.077 310 E HA -0.231 4.125 4.350 0.009 0.000 0.193 310 E C 2.324 178.840 176.600 -0.140 0.000 0.989 310 E CA 1.364 57.697 56.400 -0.112 0.000 0.800 310 E CB -0.064 29.572 29.700 -0.107 0.000 0.746 310 E HN 0.479 nan 8.360 nan 0.000 0.452 311 I N 1.098 121.551 120.570 -0.195 0.000 2.226 311 I HA -0.273 3.903 4.170 0.009 0.000 0.245 311 I C 2.268 178.306 176.117 -0.131 0.000 1.100 311 I CA 0.617 61.805 61.300 -0.187 0.000 1.374 311 I CB -0.161 37.708 38.000 -0.217 0.000 1.057 311 I HN 0.256 nan 8.210 nan 0.000 0.413 312 I N 0.431 120.941 120.570 -0.101 0.000 2.315 312 I HA -0.237 3.939 4.170 0.009 0.000 0.248 312 I C 2.525 178.679 176.117 0.061 0.000 1.117 312 I CA 1.342 62.643 61.300 0.001 0.000 1.404 312 I CB -1.267 36.775 38.000 0.069 0.000 1.071 312 I HN 0.266 nan 8.210 nan 0.000 0.419 313 E N 1.468 121.697 120.200 0.048 0.000 2.130 313 E HA -0.183 4.172 4.350 0.009 0.000 0.196 313 E C 2.084 178.749 176.600 0.108 0.000 0.998 313 E CA 1.696 58.164 56.400 0.114 0.000 0.806 313 E CB -0.526 29.200 29.700 0.043 0.000 0.738 313 E HN 0.412 nan 8.360 nan 0.000 0.459 314 G N -1.203 107.535 108.800 -0.103 0.000 3.042 314 G HA2 0.052 4.018 3.960 0.009 0.000 0.212 314 G HA3 0.052 4.018 3.960 0.009 0.000 0.212 314 G C 0.991 175.682 174.900 -0.347 0.000 1.166 314 G CA 0.037 44.880 45.100 -0.428 0.000 0.767 314 G HN 0.161 nan 8.290 nan 0.000 0.546 315 L N -0.431 120.751 121.223 -0.068 0.000 2.453 315 L HA 0.439 4.785 4.340 0.009 0.000 0.190 315 L C 1.283 178.159 176.870 0.011 0.000 1.093 315 L CA 0.021 54.838 54.840 -0.037 0.000 0.834 315 L CB -0.627 41.398 42.059 -0.056 0.000 1.090 315 L HN 0.070 nan 8.230 nan 0.000 0.489 316 R N 0.595 121.118 120.500 0.039 0.000 2.502 316 R HA 0.348 4.694 4.340 0.009 0.000 0.292 316 R C 1.083 177.266 176.300 -0.195 0.000 0.998 316 R CA 1.018 57.089 56.100 -0.049 0.000 1.056 316 R CB -0.266 30.045 30.300 0.018 0.000 0.939 316 R HN 0.502 nan 8.270 nan 0.000 0.411 317 G N 3.847 112.386 108.800 -0.435 0.000 2.900 317 G HA2 -0.388 3.578 3.960 0.009 0.000 0.223 317 G HA3 -0.388 3.578 3.960 0.009 0.000 0.223 317 G C 1.101 175.242 174.900 -1.266 0.000 1.293 317 G CA 0.406 44.850 45.100 -1.092 0.000 0.792 317 G HN 0.761 nan 8.290 nan 0.000 0.527 318 H N 1.922 120.497 119.070 -0.825 0.000 2.353 318 H HA 0.025 4.586 4.556 0.009 0.000 0.300 318 H C 1.805 176.957 175.328 -0.294 0.000 1.090 318 H CA 1.837 57.608 56.048 -0.461 0.000 1.327 318 H CB -0.250 29.393 29.762 -0.198 0.000 1.383 318 H HN 0.673 nan 8.280 nan 0.000 0.508 319 T N -1.197 113.269 114.554 -0.146 0.000 2.883 319 T HA 0.357 4.712 4.350 0.009 0.000 0.284 319 T C 0.139 174.699 174.700 -0.233 0.000 1.041 319 T CA -1.002 60.998 62.100 -0.167 0.000 1.007 319 T CB 1.893 70.666 68.868 -0.158 0.000 1.220 319 T HN -0.007 nan 8.240 nan 0.000 0.552 320 S N 0.496 116.024 115.700 -0.287 0.000 2.558 320 S HA 0.249 4.725 4.470 0.009 0.000 0.291 320 S C 1.799 176.146 174.600 -0.421 0.000 1.306 320 S CA -0.150 57.812 58.200 -0.398 0.000 1.056 320 S CB 0.282 63.040 63.200 -0.737 0.000 0.836 320 S HN 0.983 nan 8.310 nan 0.000 0.504 321 G N 1.504 110.149 108.800 -0.258 0.000 2.432 321 G HA2 -0.219 3.747 3.960 0.009 0.000 0.219 321 G HA3 -0.219 3.747 3.960 0.009 0.000 0.219 321 G C 1.005 175.827 174.900 -0.131 0.000 1.135 321 G CA 0.935 45.944 45.100 -0.152 0.000 0.767 321 G HN 0.934 nan 8.290 nan 0.000 0.550 322 Y N -1.313 118.969 120.300 -0.031 0.000 2.583 322 Y HA 0.235 4.790 4.550 0.008 0.000 0.293 322 Y C 2.131 178.023 175.900 -0.014 0.000 1.157 322 Y CA -0.478 57.611 58.100 -0.019 0.000 1.315 322 Y CB -0.960 37.489 38.460 -0.020 0.000 1.021 322 Y HN 0.084 nan 8.280 nan 0.000 0.536 323 C N 0.246 119.280 119.300 -0.444 0.000 2.594 323 C HA 0.248 4.713 4.460 0.009 0.000 0.265 323 C C 0.890 175.808 174.990 -0.120 0.000 1.351 323 C CA -0.497 58.374 59.018 -0.245 0.000 1.744 323 C CB -0.858 26.693 27.740 -0.316 0.000 1.890 323 C HN 0.269 nan 8.230 nan 0.000 0.551 324 V N 4.269 124.120 119.914 -0.104 0.000 2.368 324 V HA 0.255 4.380 4.120 0.009 0.000 0.266 324 V C -1.750 174.344 176.094 -0.000 0.000 1.045 324 V CA -0.971 61.299 62.300 -0.050 0.000 0.899 324 V CB 0.423 32.212 31.823 -0.057 0.000 1.006 324 V HN 0.280 nan 8.190 nan 0.000 0.470 325 P HA 0.327 nan 4.420 nan 0.000 0.279 325 P C -0.243 177.092 177.300 0.060 0.000 1.276 325 P CA -0.433 62.691 63.100 0.040 0.000 0.801 325 P CB 0.718 32.452 31.700 0.056 0.000 1.127 326 T N 0.964 115.555 114.554 0.063 0.000 2.806 326 T HA 0.287 4.643 4.350 0.009 0.000 0.290 326 T C -0.360 174.436 174.700 0.160 0.000 0.966 326 T CA 0.069 62.238 62.100 0.115 0.000 1.060 326 T CB -0.280 68.663 68.868 0.125 0.000 0.927 326 T HN 0.207 nan 8.240 nan 0.000 0.485 327 F N 6.286 126.230 119.950 -0.010 0.000 2.424 327 F HA 0.535 5.067 4.527 0.009 0.000 0.356 327 F C -0.242 175.502 175.800 -0.093 0.000 1.110 327 F CA -1.338 56.631 58.000 -0.051 0.000 1.161 327 F CB 0.150 39.137 39.000 -0.021 0.000 1.115 327 F HN 0.324 nan 8.300 nan 0.000 0.507 328 V N 5.514 125.050 119.914 -0.630 0.000 2.823 328 V HA 0.767 4.892 4.120 0.009 0.000 0.312 328 V C -1.058 174.640 176.094 -0.659 0.000 1.072 328 V CA -0.981 60.926 62.300 -0.656 0.000 0.937 328 V CB 1.051 32.480 31.823 -0.656 0.000 1.013 328 V HN 0.812 nan 8.190 nan 0.000 0.430 329 V N 1.591 121.203 119.914 -0.504 0.000 2.370 329 V HA 0.548 4.674 4.120 0.009 0.000 0.283 329 V C -0.374 175.624 176.094 -0.160 0.000 1.023 329 V CA -0.062 62.069 62.300 -0.282 0.000 0.857 329 V CB 1.188 32.875 31.823 -0.228 0.000 0.985 329 V HN 1.039 nan 8.190 nan 0.000 0.443 330 D N 5.929 126.287 120.400 -0.069 0.000 2.336 330 D HA 0.400 5.046 4.640 0.009 0.000 0.249 330 D C 0.466 176.729 176.300 -0.062 0.000 1.213 330 D CA 0.334 54.309 54.000 -0.041 0.000 0.870 330 D CB 1.432 42.236 40.800 0.005 0.000 1.076 330 D HN 1.001 nan 8.370 nan 0.000 0.483 331 A N 5.436 128.210 122.820 -0.076 0.000 2.522 331 A HA 0.302 4.628 4.320 0.009 0.000 0.256 331 A C -2.120 175.398 177.584 -0.110 0.000 1.086 331 A CA -0.933 51.051 52.037 -0.088 0.000 0.763 331 A CB -0.043 18.904 19.000 -0.090 0.000 1.024 331 A HN 0.395 nan 8.150 nan 0.000 0.502 332 P HA 0.247 nan 4.420 nan 0.000 0.265 332 P C 1.094 178.259 177.300 -0.225 0.000 1.193 332 P CA 1.755 64.785 63.100 -0.118 0.000 0.765 332 P CB 0.684 32.343 31.700 -0.069 0.000 0.823 333 G N 2.309 110.844 108.800 -0.442 0.000 2.176 333 G HA2 -0.080 3.885 3.960 0.009 0.000 0.232 333 G HA3 -0.080 3.885 3.960 0.009 0.000 0.232 333 G C 0.785 175.237 174.900 -0.747 0.000 0.986 333 G CA 0.241 44.846 45.100 -0.824 0.000 0.643 333 G HN 1.038 nan 8.290 nan 0.000 0.522 334 G N -0.686 107.866 108.800 -0.414 0.000 2.147 334 G HA2 0.121 4.086 3.960 0.009 0.000 0.244 334 G HA3 0.121 4.086 3.960 0.009 0.000 0.244 334 G C 1.743 176.517 174.900 -0.210 0.000 1.005 334 G CA 1.167 46.127 45.100 -0.232 0.000 0.713 334 G HN 1.959 nan 8.290 nan 0.000 0.515 335 G N -0.348 108.343 108.800 -0.181 0.000 2.559 335 G HA2 0.484 4.450 3.960 0.009 0.000 0.216 335 G HA3 0.484 4.450 3.960 0.009 0.000 0.216 335 G C 1.562 176.402 174.900 -0.099 0.000 1.126 335 G CA 1.560 46.583 45.100 -0.127 0.000 0.778 335 G HN 2.213 nan 8.290 nan 0.000 0.543 336 G N -0.358 108.368 108.800 -0.124 0.000 2.698 336 G HA2 -0.193 3.773 3.960 0.009 0.000 0.225 336 G HA3 -0.193 3.773 3.960 0.009 0.000 0.225 336 G C -0.375 174.557 174.900 0.054 0.000 1.345 336 G CA -0.432 44.660 45.100 -0.012 0.000 0.871 336 G HN 0.496 nan 8.290 nan 0.000 0.540 337 K N 0.861 121.336 120.400 0.124 0.000 2.310 337 K HA 0.476 4.802 4.320 0.009 0.000 0.290 337 K C -0.184 176.353 176.600 -0.104 0.000 1.077 337 K CA 0.117 56.356 56.287 -0.079 0.000 0.922 337 K CB 0.798 33.140 32.500 -0.263 0.000 1.057 337 K HN 0.444 nan 8.250 nan 0.000 0.479 338 T N 5.803 120.272 114.554 -0.142 0.000 2.743 338 T HA 0.264 4.619 4.350 0.009 0.000 0.292 338 T C -2.360 172.226 174.700 -0.189 0.000 0.972 338 T CA -1.871 60.155 62.100 -0.124 0.000 0.967 338 T CB 1.032 69.839 68.868 -0.101 0.000 0.926 338 T HN 0.330 nan 8.240 nan 0.000 0.459 339 P HA 0.474 nan 4.420 nan 0.000 0.278 339 P C -0.750 176.484 177.300 -0.110 0.000 1.238 339 P CA -0.351 62.670 63.100 -0.132 0.000 0.794 339 P CB 0.905 32.581 31.700 -0.041 0.000 0.955 343 N N -0.044 118.492 118.700 -0.274 0.000 2.434 343 N HA 0.341 5.086 4.740 0.009 0.000 0.272 343 N C -0.422 174.879 175.510 -0.348 0.000 1.040 343 N CA -0.377 52.561 53.050 -0.186 0.000 0.956 343 N CB 0.872 39.305 38.487 -0.090 0.000 1.108 343 N HN 0.405 nan 8.380 nan 0.000 0.481 344 Y N 0.243 120.558 120.300 0.024 0.000 2.483 344 Y HA 0.220 4.776 4.550 0.010 0.000 0.258 344 Y C 0.425 176.334 175.900 0.014 0.000 1.083 344 Y CA -0.328 57.786 58.100 0.023 0.000 1.283 344 Y CB 0.732 39.208 38.460 0.027 0.000 1.178 344 Y HN 0.265 nan 8.280 nan 0.000 0.515 345 V N 3.643 123.635 119.914 0.130 0.000 2.461 345 V HA 0.065 4.190 4.120 0.009 0.000 0.275 345 V C 1.004 177.123 176.094 0.042 0.000 1.047 345 V CA -0.028 62.316 62.300 0.074 0.000 0.955 345 V CB 1.031 32.886 31.823 0.054 0.000 0.988 345 V HN 0.360 nan 8.190 nan 0.000 0.471 346 I N 1.275 121.866 120.570 0.036 0.000 4.032 346 I HA 0.454 4.629 4.170 0.009 0.000 0.313 346 I C 0.743 176.871 176.117 0.018 0.000 1.272 346 I CA 0.338 61.650 61.300 0.019 0.000 1.307 346 I CB 0.907 38.915 38.000 0.013 0.000 1.155 346 I HN 0.555 nan 8.210 nan 0.000 0.431 347 S N 0.042 115.756 115.700 0.023 0.000 2.672 347 S HA 0.608 5.084 4.470 0.009 0.000 0.271 347 S C -1.912 172.702 174.600 0.024 0.000 1.171 347 S CA -0.479 57.734 58.200 0.021 0.000 0.817 347 S CB 1.631 64.842 63.200 0.019 0.000 1.150 347 S HN 0.594 nan 8.310 nan 0.000 0.478 348 Q N -0.123 119.692 119.800 0.024 0.000 2.829 348 Q HA 0.645 4.991 4.340 0.009 0.000 0.296 348 Q C -1.371 174.646 176.000 0.027 0.000 0.893 348 Q CA -0.901 54.915 55.803 0.023 0.000 0.772 348 Q CB 0.860 29.612 28.738 0.024 0.000 1.489 348 Q HN 0.805 nan 8.270 nan 0.000 0.420 349 S N -0.880 114.832 115.700 0.020 0.000 2.903 349 S HA 0.393 4.869 4.470 0.009 0.000 0.314 349 S C 0.781 175.407 174.600 0.043 0.000 1.177 349 S CA 0.032 58.264 58.200 0.053 0.000 0.859 349 S CB 0.321 63.554 63.200 0.054 0.000 1.265 349 S HN 0.944 nan 8.310 nan 0.000 0.584 350 H N 0.957 120.038 119.070 0.018 0.000 2.491 350 H HA 0.052 4.614 4.556 0.010 0.000 0.290 350 H C 0.257 175.599 175.328 0.024 0.000 1.050 350 H CA 1.893 57.954 56.048 0.021 0.000 1.309 350 H CB -0.436 29.337 29.762 0.019 0.000 1.392 350 H HN 0.779 nan 8.280 nan 0.000 0.554 351 D N -0.741 119.326 120.400 -0.555 0.000 2.563 351 D HA 0.191 4.836 4.640 0.009 0.000 0.256 351 D C -0.176 175.997 176.300 -0.212 0.000 1.400 351 D CA -0.441 53.343 54.000 -0.360 0.000 0.800 351 D CB 0.292 40.823 40.800 -0.449 0.000 1.145 351 D HN 0.207 nan 8.370 nan 0.000 0.501 352 K N -0.071 120.237 120.400 -0.153 0.000 2.435 352 K HA 0.688 5.014 4.320 0.009 0.000 0.251 352 K C -1.294 175.310 176.600 0.006 0.000 0.954 352 K CA -1.047 55.205 56.287 -0.059 0.000 0.820 352 K CB 3.435 35.895 32.500 -0.067 0.000 1.292 352 K HN -0.195 nan 8.250 nan 0.000 0.436 353 V N 3.399 123.353 119.914 0.067 0.000 2.487 353 V HA 0.363 4.489 4.120 0.009 0.000 0.298 353 V C -0.537 175.601 176.094 0.073 0.000 1.028 353 V CA -0.942 61.400 62.300 0.071 0.000 0.860 353 V CB 1.425 33.296 31.823 0.080 0.000 0.991 353 V HN 0.603 nan 8.190 nan 0.000 0.427 354 I N 6.176 126.775 120.570 0.048 0.000 2.331 354 I HA 0.494 4.669 4.170 0.009 0.000 0.292 354 I C -0.223 175.925 176.117 0.052 0.000 0.998 354 I CA -0.274 61.054 61.300 0.046 0.000 1.267 354 I CB 1.192 39.210 38.000 0.030 0.000 1.386 354 I HN 0.414 nan 8.210 nan 0.000 0.476 355 L N 6.640 127.900 121.223 0.062 0.000 2.341 355 L HA 0.618 4.964 4.340 0.009 0.000 0.267 355 L C -0.072 176.845 176.870 0.078 0.000 1.009 355 L CA -0.740 54.147 54.840 0.078 0.000 0.819 355 L CB 1.966 44.072 42.059 0.079 0.000 1.323 355 L HN 0.625 nan 8.230 nan 0.000 0.425 356 R N 0.417 120.985 120.500 0.114 0.000 2.854 356 R HA 0.737 5.082 4.340 0.009 0.000 0.271 356 R C -0.817 175.606 176.300 0.205 0.000 0.996 356 R CA -0.736 55.426 56.100 0.104 0.000 0.961 356 R CB 1.045 31.379 30.300 0.057 0.000 1.182 356 R HN 0.626 nan 8.270 nan 0.000 0.479 357 N N 0.862 119.648 118.700 0.144 0.000 3.100 357 N HA 0.182 4.928 4.740 0.009 0.000 0.344 357 N C 0.409 176.045 175.510 0.209 0.000 1.413 357 N CA -0.870 52.306 53.050 0.209 0.000 0.752 357 N CB -0.202 38.326 38.487 0.068 0.000 1.519 357 N HN 0.654 nan 8.380 nan 0.000 0.620 358 F N -0.757 119.250 119.950 0.095 0.000 2.293 358 F HA 0.290 4.823 4.527 0.010 0.000 0.300 358 F C 1.348 177.143 175.800 -0.008 0.000 1.086 358 F CA 0.742 58.771 58.000 0.048 0.000 1.375 358 F CB -0.360 38.540 39.000 -0.167 0.000 1.045 358 F HN 0.456 nan 8.300 nan 0.000 0.516 359 E N 0.515 120.261 120.200 -0.756 0.000 2.427 359 E HA 0.162 4.517 4.350 0.009 0.000 0.196 359 E C 1.780 178.255 176.600 -0.208 0.000 1.028 359 E CA 0.538 56.629 56.400 -0.515 0.000 0.864 359 E CB -0.167 29.144 29.700 -0.649 0.000 0.813 359 E HN 0.648 nan 8.360 nan 0.000 0.514 360 G N 0.874 109.596 108.800 -0.130 0.000 2.157 360 G HA2 -0.262 3.704 3.960 0.009 0.000 0.239 360 G HA3 -0.262 3.704 3.960 0.009 0.000 0.239 360 G C 0.295 175.157 174.900 -0.064 0.000 0.982 360 G CA 0.070 45.133 45.100 -0.062 0.000 0.650 360 G HN 0.154 nan 8.290 nan 0.000 0.527 361 V N 1.480 121.336 119.914 -0.097 0.000 2.555 361 V HA 0.449 4.575 4.120 0.009 0.000 0.286 361 V C 0.917 176.994 176.094 -0.027 0.000 1.044 361 V CA 0.126 62.384 62.300 -0.069 0.000 1.026 361 V CB 1.331 33.096 31.823 -0.096 0.000 0.981 361 V HN 0.311 nan 8.190 nan 0.000 0.480 362 I N 5.361 125.923 120.570 -0.014 0.000 2.339 362 I HA 0.500 4.676 4.170 0.009 0.000 0.290 362 I C 0.396 176.518 176.117 0.008 0.000 0.994 362 I CA 0.150 61.453 61.300 0.006 0.000 1.191 362 I CB 1.683 39.686 38.000 0.005 0.000 1.343 362 I HN 0.753 nan 8.210 nan 0.000 0.458 363 T N 1.244 115.812 114.554 0.023 0.000 2.831 363 T HA 0.551 4.906 4.350 0.009 0.000 0.287 363 T C -0.434 174.289 174.700 0.038 0.000 1.070 363 T CA -0.866 61.249 62.100 0.025 0.000 1.010 363 T CB 1.801 70.689 68.868 0.034 0.000 1.264 363 T HN 0.363 nan 8.240 nan 0.000 0.532 364 T N 1.483 116.057 114.554 0.033 0.000 2.786 364 T HA 0.448 4.804 4.350 0.009 0.000 0.283 364 T C -1.592 173.139 174.700 0.052 0.000 0.992 364 T CA -0.478 61.641 62.100 0.032 0.000 0.954 364 T CB 0.558 69.421 68.868 -0.008 0.000 0.934 364 T HN 0.579 nan 8.240 nan 0.000 0.440 365 Y N 2.593 122.878 120.300 -0.024 0.000 2.353 365 Y HA 0.472 5.028 4.550 0.009 0.000 0.340 365 Y C -0.023 175.852 175.900 -0.042 0.000 0.972 365 Y CA -0.561 57.522 58.100 -0.029 0.000 1.157 365 Y CB 0.819 39.262 38.460 -0.028 0.000 1.157 365 Y HN 0.571 nan 8.280 nan 0.000 0.495 366 S N 5.787 121.125 115.700 -0.604 0.000 2.489 366 S HA 0.251 4.727 4.470 0.009 0.000 0.277 366 S C -0.459 173.860 174.600 -0.469 0.000 1.230 366 S CA -0.784 57.175 58.200 -0.402 0.000 1.053 366 S CB 0.564 63.579 63.200 -0.308 0.000 0.955 366 S HN 0.693 nan 8.310 nan 0.000 0.488 367 E N 3.010 123.111 120.200 -0.165 0.000 2.283 367 E HA 0.333 4.689 4.350 0.009 0.000 0.267 367 E C -2.183 174.394 176.600 -0.039 0.000 1.045 367 E CA -2.079 54.309 56.400 -0.020 0.000 0.884 367 E CB 0.313 30.038 29.700 0.041 0.000 1.106 367 E HN 0.363 nan 8.360 nan 0.000 0.408 368 P HA 0.061 nan 4.420 nan 0.000 0.271 368 P C -0.425 176.912 177.300 0.062 0.000 1.216 368 P CA 0.059 63.184 63.100 0.042 0.000 0.776 368 P CB 0.685 32.447 31.700 0.103 0.000 0.881 369 I N 2.431 123.034 120.570 0.055 0.000 2.638 369 I HA -0.019 4.157 4.170 0.009 0.000 0.286 369 I C 0.406 176.581 176.117 0.097 0.000 1.088 369 I CA -0.089 61.254 61.300 0.071 0.000 1.397 369 I CB -0.298 37.733 38.000 0.053 0.000 1.414 369 I HN 0.611 nan 8.210 nan 0.000 0.566 370 N N 3.773 122.536 118.700 0.106 0.000 2.754 370 N HA -0.303 4.443 4.740 0.009 0.000 0.248 370 N C -0.902 174.674 175.510 0.111 0.000 1.093 370 N CA 0.330 53.435 53.050 0.091 0.000 0.699 370 N CB -1.361 37.158 38.487 0.054 0.000 1.016 370 N HN 0.541 nan 8.380 nan 0.000 0.552 371 Y N 1.273 121.590 120.300 0.029 0.000 2.425 371 Y HA 0.335 4.891 4.550 0.009 0.000 0.331 371 Y C 0.478 176.392 175.900 0.023 0.000 1.157 371 Y CA 0.508 58.623 58.100 0.026 0.000 1.372 371 Y CB 1.101 39.580 38.460 0.031 0.000 1.253 371 Y HN 0.052 nan 8.280 nan 0.000 0.536 372 T N 7.466 121.603 114.554 -0.695 0.000 2.909 372 T HA 0.512 4.868 4.350 0.009 0.000 0.299 372 T C -2.863 171.232 174.700 -1.007 0.000 1.073 372 T CA -2.102 59.592 62.100 -0.676 0.000 0.999 372 T CB 1.173 69.881 68.868 -0.267 0.000 1.098 372 T HN 0.510 nan 8.240 nan 0.000 0.477 373 P HA 0.269 nan 4.420 nan 0.000 0.266 373 P C 0.579 177.756 177.300 -0.205 0.000 1.195 373 P CA -0.051 62.850 63.100 -0.331 0.000 0.768 373 P CB 0.453 32.120 31.700 -0.055 0.000 0.838 374 G N 0.919 109.655 108.800 -0.107 0.000 3.126 374 G HA2 -0.019 3.947 3.960 0.009 0.000 0.224 374 G HA3 -0.019 3.947 3.960 0.009 0.000 0.224 374 G C 0.225 175.111 174.900 -0.023 0.000 1.142 374 G CA 0.070 45.133 45.100 -0.062 0.000 0.759 374 G HN 0.643 nan 8.290 nan 0.000 0.550 375 C N 1.518 120.814 119.300 -0.008 0.000 2.648 375 C HA 0.310 4.776 4.460 0.009 0.000 0.419 375 C C 0.742 175.729 174.990 -0.005 0.000 1.352 375 C CA -0.281 58.739 59.018 0.003 0.000 1.816 375 C CB -0.721 27.028 27.740 0.015 0.000 2.598 375 C HN 0.441 nan 8.230 nan 0.000 0.598 376 N N 3.393 122.091 118.700 -0.003 0.000 2.401 376 N HA 0.185 4.930 4.740 0.009 0.000 0.264 376 N C 0.265 175.775 175.510 -0.000 0.000 1.238 376 N CA -0.342 52.706 53.050 -0.004 0.000 0.889 376 N CB 0.149 38.632 38.487 -0.006 0.000 1.196 376 N HN 0.877 nan 8.380 nan 0.000 0.511 377 C N -0.855 118.446 119.300 0.002 0.000 2.758 377 C HA 0.177 4.643 4.460 0.009 0.000 0.371 377 C C 1.716 176.707 174.990 0.003 0.000 1.342 377 C CA -0.419 58.601 59.018 0.004 0.000 2.257 377 C CB 0.740 28.484 27.740 0.006 0.000 2.621 377 C HN 0.392 nan 8.230 nan 0.000 0.730 378 D N 0.047 120.449 120.400 0.004 0.000 2.264 378 D HA -0.117 4.529 4.640 0.009 0.000 0.208 378 D C 2.065 178.368 176.300 0.004 0.000 0.966 378 D CA 1.566 55.568 54.000 0.004 0.000 0.864 378 D CB -0.154 40.649 40.800 0.004 0.000 0.933 378 D HN 0.645 nan 8.370 nan 0.000 0.499 379 V N -0.249 119.668 119.914 0.005 0.000 2.379 379 V HA -0.157 3.968 4.120 0.009 0.000 0.243 379 V C 2.260 178.357 176.094 0.005 0.000 1.035 379 V CA 1.248 63.552 62.300 0.006 0.000 1.035 379 V CB -0.529 31.299 31.823 0.008 0.000 0.673 379 V HN 0.192 nan 8.190 nan 0.000 0.457 380 C N 2.060 121.362 119.300 0.003 0.000 2.410 380 C HA -0.096 4.370 4.460 0.009 0.000 0.281 380 C C 2.807 177.796 174.990 -0.002 0.000 1.318 380 C CA 1.875 60.893 59.018 0.001 0.000 1.776 380 C CB -1.680 26.060 27.740 -0.000 0.000 1.942 380 C HN 0.844 nan 8.230 nan 0.000 0.508 381 T N -3.055 111.498 114.554 -0.001 0.000 3.086 381 T HA 0.373 4.728 4.350 0.009 0.000 0.250 381 T C 1.454 176.153 174.700 -0.001 0.000 1.074 381 T CA 1.093 63.191 62.100 -0.003 0.000 0.988 381 T CB 0.060 68.926 68.868 -0.003 0.000 0.988 381 T HN 0.883 nan 8.240 nan 0.000 0.530 382 G N 2.090 110.891 108.800 0.001 0.000 2.143 382 G HA2 -0.282 3.684 3.960 0.009 0.000 0.249 382 G HA3 -0.282 3.684 3.960 0.009 0.000 0.249 382 G C 0.874 175.776 174.900 0.003 0.000 0.981 382 G CA 0.361 45.463 45.100 0.003 0.000 0.665 382 G HN 0.529 nan 8.290 nan 0.000 0.528 383 K N 0.069 120.471 120.400 0.003 0.000 2.288 383 K HA 0.007 4.333 4.320 0.009 0.000 0.201 383 K C 1.199 177.802 176.600 0.005 0.000 1.048 383 K CA 1.512 57.800 56.287 0.003 0.000 0.956 383 K CB 0.089 32.590 32.500 0.002 0.000 0.746 383 K HN 0.775 nan 8.250 nan 0.000 0.461 384 K N 0.272 120.676 120.400 0.006 0.000 2.532 384 K HA 0.365 4.691 4.320 0.009 0.000 0.265 384 K C -1.489 175.118 176.600 0.012 0.000 0.948 384 K CA -0.937 55.355 56.287 0.008 0.000 0.842 384 K CB 2.066 34.571 32.500 0.008 0.000 1.392 384 K HN -0.326 nan 8.250 nan 0.000 0.436 385 K N 1.354 121.763 120.400 0.016 0.000 2.172 385 K HA 0.376 4.701 4.320 0.009 0.000 0.276 385 K C -1.128 175.491 176.600 0.032 0.000 1.013 385 K CA -0.734 55.568 56.287 0.024 0.000 0.913 385 K CB 1.885 34.401 32.500 0.027 0.000 1.055 385 K HN 0.483 nan 8.250 nan 0.000 0.461 386 V N 3.308 123.244 119.914 0.037 0.000 2.577 386 V HA 0.336 4.462 4.120 0.009 0.000 0.303 386 V C -1.262 174.873 176.094 0.069 0.000 1.042 386 V CA -0.728 61.603 62.300 0.051 0.000 0.872 386 V CB 1.406 33.248 31.823 0.032 0.000 0.998 386 V HN 0.919 nan 8.190 nan 0.000 0.423 387 H N 6.060 125.131 119.070 0.002 0.000 2.646 387 H HA 0.587 5.149 4.556 0.009 0.000 0.325 387 H C -0.431 174.900 175.328 0.006 0.000 1.075 387 H CA -0.001 56.048 56.048 0.003 0.000 1.421 387 H CB 0.941 30.704 29.762 0.001 0.000 1.461 387 H HN 0.678 nan 8.280 nan 0.000 0.525 388 K N 4.555 124.642 120.400 -0.521 0.000 2.221 388 K HA 0.288 4.613 4.320 0.009 0.000 0.258 388 K C -0.765 175.467 176.600 -0.613 0.000 0.944 388 K CA -0.991 55.059 56.287 -0.395 0.000 0.823 388 K CB 2.557 34.946 32.500 -0.186 0.000 1.113 388 K HN 0.399 nan 8.250 nan 0.000 0.431 389 V N 1.896 121.619 119.914 -0.317 0.000 2.881 389 V HA 0.296 4.421 4.120 0.009 0.000 0.303 389 V C 1.315 177.360 176.094 -0.082 0.000 1.070 389 V CA 1.356 63.575 62.300 -0.135 0.000 1.074 389 V CB 0.766 32.604 31.823 0.024 0.000 1.012 389 V HN 1.057 nan 8.190 nan 0.000 0.482 390 G N 3.154 111.934 108.800 -0.033 0.000 2.574 390 G HA2 -0.268 3.698 3.960 0.009 0.000 0.286 390 G HA3 -0.268 3.698 3.960 0.009 0.000 0.286 390 G C 1.041 175.926 174.900 -0.026 0.000 1.212 390 G CA 1.003 46.094 45.100 -0.015 0.000 0.979 390 G HN 1.680 nan 8.290 nan 0.000 0.557 391 V N 0.305 120.209 119.914 -0.018 0.000 2.427 391 V HA 0.192 4.317 4.120 0.009 0.000 0.248 391 V C 3.156 179.235 176.094 -0.025 0.000 1.051 391 V CA 3.192 65.482 62.300 -0.017 0.000 1.048 391 V CB -1.126 30.692 31.823 -0.010 0.000 0.666 391 V HN 2.251 nan 8.190 nan 0.000 0.456 392 A N 0.666 123.467 122.820 -0.032 0.000 1.978 392 A HA -0.028 4.298 4.320 0.009 0.000 0.220 392 A C 2.400 179.946 177.584 -0.064 0.000 1.170 392 A CA 1.978 53.990 52.037 -0.042 0.000 0.636 392 A CB -1.553 17.421 19.000 -0.044 0.000 0.810 392 A HN 0.795 nan 8.150 nan 0.000 0.448 393 G N -0.343 108.403 108.800 -0.091 0.000 2.418 393 G HA2 -0.117 3.849 3.960 0.009 0.000 0.217 393 G HA3 -0.117 3.849 3.960 0.009 0.000 0.217 393 G C 1.328 176.195 174.900 -0.056 0.000 1.158 393 G CA 1.109 46.140 45.100 -0.115 0.000 0.771 393 G HN 0.349 nan 8.290 nan 0.000 0.545 394 L N 0.003 121.205 121.223 -0.035 0.000 2.042 394 L HA 0.029 4.375 4.340 0.009 0.000 0.210 394 L C 2.685 179.547 176.870 -0.012 0.000 1.076 394 L CA 0.928 55.758 54.840 -0.016 0.000 0.749 394 L CB -0.913 41.140 42.059 -0.010 0.000 0.893 394 L HN 0.108 nan 8.230 nan 0.000 0.432 395 L N -0.889 120.325 121.223 -0.015 0.000 2.291 395 L HA -0.078 4.268 4.340 0.009 0.000 0.214 395 L C 1.869 178.735 176.870 -0.008 0.000 1.120 395 L CA 1.146 55.982 54.840 -0.007 0.000 0.799 395 L CB -1.158 40.897 42.059 -0.008 0.000 0.925 395 L HN 0.337 nan 8.230 nan 0.000 0.446 396 N N -0.110 118.578 118.700 -0.020 0.000 2.461 396 N HA 0.045 4.791 4.740 0.009 0.000 0.188 396 N C 1.192 176.695 175.510 -0.011 0.000 1.134 396 N CA 0.802 53.840 53.050 -0.020 0.000 0.878 396 N CB 0.153 38.614 38.487 -0.044 0.000 0.972 396 N HN 0.306 nan 8.380 nan 0.000 0.456 397 G N 0.123 108.918 108.800 -0.007 0.000 2.136 397 G HA2 -0.260 3.705 3.960 0.009 0.000 0.242 397 G HA3 -0.260 3.705 3.960 0.009 0.000 0.242 397 G C -0.642 174.260 174.900 0.002 0.000 0.989 397 G CA 0.072 45.172 45.100 0.000 0.000 0.682 397 G HN 0.520 nan 8.290 nan 0.000 0.522 398 E N 0.356 120.554 120.200 -0.003 0.000 2.081 398 E HA 0.523 4.878 4.350 0.009 0.000 0.281 398 E C 0.984 177.591 176.600 0.010 0.000 0.986 398 E CA -0.102 56.303 56.400 0.009 0.000 0.796 398 E CB 1.148 30.855 29.700 0.013 0.000 1.085 398 E HN 1.445 nan 8.360 nan 0.000 0.398 402 L N 2.040 123.265 121.223 0.003 0.000 2.265 402 L HA 0.513 4.859 4.340 0.009 0.000 0.289 402 L C -0.023 176.848 176.870 0.002 0.000 1.033 402 L CA -0.197 54.645 54.840 0.003 0.000 0.814 402 L CB 1.384 43.445 42.059 0.002 0.000 1.203 402 L HN 0.746 nan 8.230 nan 0.000 0.423 403 E N 3.890 124.091 120.200 0.002 0.000 2.171 403 E HA 0.445 4.801 4.350 0.009 0.000 0.271 403 E C -2.273 174.327 176.600 -0.000 0.000 0.916 403 E CA -1.986 54.414 56.400 0.001 0.000 0.774 403 E CB 1.213 30.913 29.700 0.002 0.000 1.128 403 E HN 0.369 nan 8.360 nan 0.000 0.403 404 P HA -0.043 nan 4.420 nan 0.000 0.266 404 P C -0.546 176.753 177.300 -0.002 0.000 1.195 404 P CA -0.437 62.661 63.100 -0.003 0.000 0.768 404 P CB 0.338 32.035 31.700 -0.004 0.000 0.838 405 V N 0.318 120.231 119.914 -0.002 0.000 2.673 405 V HA 0.390 4.515 4.120 0.009 0.000 0.303 405 V C 1.226 177.319 176.094 -0.001 0.000 1.046 405 V CA 0.512 62.811 62.300 -0.001 0.000 1.126 405 V CB -0.190 31.633 31.823 -0.001 0.000 0.934 405 V HN 1.016 nan 8.190 nan 0.000 0.487 406 G N 3.277 112.077 108.800 -0.001 0.000 2.157 406 G HA2 -0.205 3.760 3.960 0.009 0.000 0.248 406 G HA3 -0.205 3.760 3.960 0.009 0.000 0.248 406 G C 0.135 175.035 174.900 -0.000 0.000 0.979 406 G CA 0.064 45.163 45.100 -0.001 0.000 0.650 406 G HN 1.255 nan 8.290 nan 0.000 0.529 407 L N 1.281 122.504 121.223 -0.001 0.000 2.700 407 L HA 0.028 4.374 4.340 0.009 0.000 0.276 407 L C 1.640 178.510 176.870 0.000 0.000 1.200 407 L CA 1.280 56.120 54.840 -0.000 0.000 0.951 407 L CB 0.146 42.205 42.059 -0.000 0.000 1.226 407 L HN 0.515 nan 8.230 nan 0.000 0.489 408 E N 3.407 123.607 120.200 0.000 0.000 2.153 408 E HA -0.248 4.108 4.350 0.009 0.000 0.194 408 E C 1.909 178.509 176.600 0.001 0.000 0.988 408 E CA 1.165 57.566 56.400 0.000 0.000 0.811 408 E CB 0.105 29.806 29.700 0.000 0.000 0.746 408 E HN 0.595 nan 8.360 nan 0.000 0.466 409 R N 0.878 121.378 120.500 0.001 0.000 2.152 409 R HA -0.109 4.237 4.340 0.009 0.000 0.232 409 R C 1.479 177.780 176.300 0.001 0.000 1.117 409 R CA 1.185 57.286 56.100 0.001 0.000 0.981 409 R CB 0.094 30.395 30.300 0.001 0.000 0.870 409 R HN 0.071 nan 8.270 nan 0.000 0.451 410 N N 0.843 119.544 118.700 0.001 0.000 2.457 410 N HA -0.058 4.688 4.740 0.009 0.000 0.180 410 N C -0.352 175.158 175.510 0.001 0.000 1.050 410 N CA 0.743 53.793 53.050 0.001 0.000 0.906 410 N CB 0.183 38.671 38.487 0.001 0.000 0.968 410 N HN 0.163 nan 8.380 nan 0.000 0.445 411 K N 1.983 122.384 120.400 0.000 0.000 2.307 411 K HA 0.055 4.381 4.320 0.009 0.000 0.285 411 K C 0.579 177.179 176.600 0.000 0.000 1.073 411 K CA -0.233 56.054 56.287 0.000 0.000 0.996 411 K CB 0.553 33.053 32.500 0.000 0.000 0.994 411 K HN -0.056 nan 8.250 nan 0.000 0.452 412 R N 0.000 120.500 120.500 0.000 0.000 2.786 412 R HA 0.000 4.346 4.340 0.009 0.000 0.208 412 R CA 0.000 56.100 56.100 0.001 0.000 0.921 412 R CB 0.000 30.300 30.300 0.001 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535