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 1jof_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.033 177.300 -0.446 0.000 1.155 1 P CA 0.000 62.964 63.100 -0.227 0.000 0.800 1 P CB 0.000 31.590 31.700 -0.184 0.000 0.726 2 L N 1.688 122.655 121.223 -0.427 0.000 2.325 2 L HA 0.590 4.929 4.340 -0.000 0.000 0.279 2 L C 0.037 176.531 176.870 -0.626 0.000 1.054 2 L CA -0.713 53.850 54.840 -0.461 0.000 0.804 2 L CB 0.710 42.637 42.059 -0.221 0.000 1.200 2 L HN 0.378 nan 8.230 nan 0.000 0.436 3 H N 0.581 119.543 119.070 -0.179 0.000 2.834 3 H HA 0.569 5.125 4.556 -0.000 0.000 0.369 3 H C -1.192 174.017 175.328 -0.199 0.000 1.174 3 H CA -0.782 55.317 56.048 0.085 0.000 1.165 3 H CB 2.142 32.147 29.762 0.405 0.000 1.820 3 H HN 0.551 nan 8.280 nan 0.000 0.558 4 H N 0.071 119.433 119.070 0.487 0.000 2.806 4 H HA 0.492 5.048 4.556 -0.000 0.000 0.367 4 H C -0.710 174.772 175.328 0.257 0.000 1.136 4 H CA -0.515 55.719 56.048 0.310 0.000 1.178 4 H CB 1.633 31.545 29.762 0.250 0.000 1.718 4 H HN 0.212 nan 8.280 nan 0.000 0.540 8 G N 1.249 110.058 108.800 0.015 0.000 2.971 8 G HA2 0.913 4.873 3.960 -0.000 0.000 0.235 8 G HA3 0.913 4.873 3.960 -0.000 0.000 0.235 8 G C -0.894 174.067 174.900 0.103 0.000 1.351 8 G CA -0.069 45.087 45.100 0.093 0.000 1.039 8 G HN 0.778 nan 8.290 nan 0.000 0.563 9 T N -3.964 110.683 114.554 0.156 0.000 2.883 9 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 9 T C 0.063 174.904 174.700 0.235 0.000 1.158 9 T CA -0.663 61.549 62.100 0.186 0.000 1.007 9 T CB 1.950 70.975 68.868 0.261 0.000 1.186 9 T HN 0.706 nan 8.240 nan 0.000 0.499 10 W N 1.421 122.744 121.300 0.038 0.000 3.003 10 W HA 0.252 4.912 4.660 -0.000 0.000 0.257 10 W C -0.630 175.896 176.519 0.012 0.000 1.308 10 W CA 0.168 57.522 57.345 0.015 0.000 1.529 10 W CB 0.224 29.672 29.460 -0.020 0.000 1.115 10 W HN 0.665 nan 8.180 nan 0.000 0.659 11 T N 0.569 115.172 114.554 0.082 0.000 2.883 11 T HA 0.336 4.685 4.350 -0.000 0.000 0.301 11 T C -2.658 172.059 174.700 0.027 0.000 1.158 11 T CA -1.062 61.033 62.100 -0.008 0.000 1.007 11 T CB 2.318 71.245 68.868 0.099 0.000 1.186 11 T HN -0.418 nan 8.240 nan 0.000 0.499 12 P HA 0.280 nan 4.420 nan 0.000 0.272 12 P C -2.510 174.816 177.300 0.043 0.000 1.230 12 P CA -1.196 61.909 63.100 0.008 0.000 0.788 12 P CB -0.100 31.589 31.700 -0.017 0.000 0.949 13 P HA 0.107 nan 4.420 nan 0.000 0.279 13 P C 0.034 177.355 177.300 0.035 0.000 1.239 13 P CA -0.007 63.109 63.100 0.026 0.000 0.789 13 P CB 0.571 32.283 31.700 0.021 0.000 0.933 14 G N 1.694 110.496 108.800 0.004 0.000 2.380 14 G HA2 0.456 4.416 3.960 -0.000 0.000 0.242 14 G HA3 0.456 4.416 3.960 -0.000 0.000 0.242 14 G C -0.524 174.347 174.900 -0.047 0.000 1.298 14 G CA 0.069 45.167 45.100 -0.004 0.000 0.878 14 G HN 0.773 nan 8.290 nan 0.000 0.542 15 A N 1.703 124.480 122.820 -0.071 0.000 2.599 15 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 15 A C -0.983 176.424 177.584 -0.296 0.000 1.055 15 A CA -0.653 51.230 52.037 -0.257 0.000 0.683 15 A CB 0.950 19.701 19.000 -0.415 0.000 1.278 15 A HN 0.703 nan 8.150 nan 0.000 0.412 16 I N 1.489 121.800 120.570 -0.433 0.000 2.389 16 I HA 0.470 4.639 4.170 -0.000 0.000 0.288 16 I C -1.224 174.672 176.117 -0.367 0.000 0.999 16 I CA -0.324 60.795 61.300 -0.302 0.000 1.129 16 I CB 1.350 39.124 38.000 -0.375 0.000 1.288 16 I HN 0.534 nan 8.210 nan 0.000 0.444 17 F N 3.325 123.265 119.950 -0.017 0.000 2.421 17 F HA 0.424 4.950 4.527 -0.000 0.000 0.337 17 F C 0.621 176.418 175.800 -0.005 0.000 1.105 17 F CA -0.539 57.461 58.000 -0.001 0.000 1.049 17 F CB 1.696 40.732 39.000 0.059 0.000 1.139 17 F HN 0.237 nan 8.300 nan 0.000 0.479 18 T N 3.242 117.876 114.554 0.132 0.000 2.772 18 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 18 T C -0.475 174.303 174.700 0.130 0.000 0.994 18 T CA -0.517 61.645 62.100 0.104 0.000 0.951 18 T CB 1.043 69.936 68.868 0.042 0.000 0.933 18 T HN 0.242 nan 8.240 nan 0.000 0.447 19 V N 3.883 123.871 119.914 0.123 0.000 2.547 19 V HA 0.462 4.581 4.120 -0.000 0.000 0.299 19 V C 0.056 176.198 176.094 0.080 0.000 1.040 19 V CA -0.834 61.517 62.300 0.087 0.000 0.913 19 V CB 1.847 33.700 31.823 0.050 0.000 0.992 19 V HN 0.800 nan 8.190 nan 0.000 0.449 20 Q N 3.163 122.990 119.800 0.045 0.000 2.293 20 Q HA 0.517 4.857 4.340 -0.000 0.000 0.261 20 Q C -1.734 174.279 176.000 0.022 0.000 0.960 20 Q CA -0.570 55.188 55.803 -0.075 0.000 0.882 20 Q CB 1.557 30.250 28.738 -0.074 0.000 1.275 20 Q HN 0.645 nan 8.270 nan 0.000 0.445 21 F N 4.203 124.059 119.950 -0.156 0.000 2.449 21 F HA 0.348 4.874 4.527 -0.001 0.000 0.342 21 F C -1.160 174.593 175.800 -0.079 0.000 1.127 21 F CA -1.272 56.677 58.000 -0.085 0.000 0.975 21 F CB 1.472 40.446 39.000 -0.043 0.000 1.146 21 F HN 0.495 nan 8.300 nan 0.000 0.444 22 D N 5.215 125.268 120.400 -0.578 0.000 2.396 22 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 22 D C 0.405 176.134 176.300 -0.951 0.000 1.121 22 D CA -0.111 53.535 54.000 -0.590 0.000 0.853 22 D CB 0.929 41.563 40.800 -0.276 0.000 1.043 22 D HN 0.704 nan 8.370 nan 0.000 0.500 23 D N 2.114 121.941 120.400 -0.954 0.000 2.363 23 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 23 D C 0.951 177.134 176.300 -0.195 0.000 1.020 23 D CA 0.600 54.144 54.000 -0.760 0.000 0.892 23 D CB 0.256 40.841 40.800 -0.357 0.000 0.900 23 D HN 0.476 nan 8.370 nan 0.000 0.531 24 E N -0.230 119.864 120.200 -0.176 0.000 2.206 24 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 24 E C 1.533 178.115 176.600 -0.029 0.000 0.935 24 E CA 0.097 56.470 56.400 -0.044 0.000 0.875 24 E CB 0.378 30.050 29.700 -0.046 0.000 0.841 24 E HN 0.076 nan 8.360 nan 0.000 0.477 25 K N 0.409 120.766 120.400 -0.072 0.000 2.356 25 K HA 0.175 4.495 4.320 -0.000 0.000 0.195 25 K C -0.025 176.575 176.600 -0.001 0.000 1.037 25 K CA 0.121 56.390 56.287 -0.030 0.000 1.014 25 K CB 0.529 33.005 32.500 -0.040 0.000 0.815 25 K HN 0.055 nan 8.250 nan 0.000 0.507 26 L N 2.434 123.637 121.223 -0.033 0.000 3.632 26 L HA -0.214 4.125 4.340 -0.000 0.000 0.510 26 L C -0.265 176.688 176.870 0.137 0.000 1.299 26 L CA 0.420 55.319 54.840 0.099 0.000 0.829 26 L CB -2.230 39.932 42.059 0.172 0.000 1.559 26 L HN 0.350 nan 8.230 nan 0.000 0.857 27 T N -3.614 111.000 114.554 0.100 0.000 2.887 27 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 27 T C -0.381 174.425 174.700 0.177 0.000 1.087 27 T CA -0.757 61.411 62.100 0.112 0.000 1.009 27 T CB 2.690 71.584 68.868 0.044 0.000 1.203 27 T HN 0.147 nan 8.240 nan 0.000 0.518 28 C N 1.139 120.516 119.300 0.128 0.000 2.547 28 C HA 1.021 5.481 4.460 -0.000 0.000 0.313 28 C C 0.031 175.059 174.990 0.065 0.000 1.191 28 C CA -0.355 58.732 59.018 0.116 0.000 1.474 28 C CB 0.583 28.383 27.740 0.099 0.000 2.081 28 C HN 1.374 nan 8.230 nan 0.000 0.476 29 K N 2.238 122.667 120.400 0.047 0.000 2.501 29 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 29 K C -1.221 175.394 176.600 0.025 0.000 0.934 29 K CA -0.547 55.755 56.287 0.025 0.000 0.797 29 K CB 1.348 33.859 32.500 0.019 0.000 1.270 29 K HN 0.777 nan 8.250 nan 0.000 0.431 30 L N 3.346 124.573 121.223 0.007 0.000 2.360 30 L HA 0.557 4.896 4.340 -0.000 0.000 0.276 30 L C 0.838 177.727 176.870 0.031 0.000 1.121 30 L CA -0.106 54.745 54.840 0.018 0.000 0.845 30 L CB 0.479 42.528 42.059 -0.016 0.000 1.143 30 L HN 0.829 nan 8.230 nan 0.000 0.452 31 I N 0.795 121.396 120.570 0.052 0.000 4.154 31 I HA 0.526 4.696 4.170 -0.000 0.000 0.334 31 I C -0.269 175.861 176.117 0.022 0.000 1.371 31 I CA -0.353 60.972 61.300 0.042 0.000 1.110 31 I CB 0.163 38.205 38.000 0.069 0.000 1.085 31 I HN 0.557 nan 8.210 nan 0.000 0.398 32 K N 1.926 122.338 120.400 0.021 0.000 2.594 32 K HA 0.375 4.695 4.320 -0.000 0.000 0.262 32 K C -1.559 174.994 176.600 -0.078 0.000 0.954 32 K CA -0.417 55.853 56.287 -0.028 0.000 0.917 32 K CB 1.389 33.863 32.500 -0.043 0.000 1.343 32 K HN 0.254 nan 8.250 nan 0.000 0.428 33 R N 3.062 123.471 120.500 -0.152 0.000 2.310 33 R HA 0.457 4.796 4.340 -0.000 0.000 0.316 33 R C -1.018 175.096 176.300 -0.311 0.000 1.004 33 R CA -0.331 55.547 56.100 -0.370 0.000 0.900 33 R CB 1.040 31.156 30.300 -0.308 0.000 1.152 33 R HN 0.624 nan 8.270 nan 0.000 0.513 34 T N 3.660 118.010 114.554 -0.340 0.000 2.728 34 T HA 0.074 4.424 4.350 -0.000 0.000 0.296 34 T C -0.232 174.319 174.700 -0.248 0.000 0.940 34 T CA -0.282 61.677 62.100 -0.235 0.000 1.013 34 T CB 1.001 69.746 68.868 -0.205 0.000 0.912 34 T HN 0.535 nan 8.240 nan 0.000 0.484 35 E N 3.582 123.685 120.200 -0.162 0.000 2.373 35 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 35 E C -0.123 176.434 176.600 -0.071 0.000 1.032 35 E CA -0.344 55.981 56.400 -0.125 0.000 0.889 35 E CB 0.461 30.114 29.700 -0.078 0.000 0.984 35 E HN 0.668 nan 8.360 nan 0.000 0.425 36 I N 0.050 120.580 120.570 -0.066 0.000 3.174 36 I HA 0.534 4.704 4.170 -0.000 0.000 0.313 36 I C -2.556 173.528 176.117 -0.056 0.000 1.155 36 I CA -3.218 58.074 61.300 -0.014 0.000 0.977 36 I CB 1.756 39.772 38.000 0.027 0.000 1.248 36 I HN 0.295 nan 8.210 nan 0.000 0.453 37 P HA -0.040 nan 4.420 nan 0.000 0.255 37 P C 0.764 178.032 177.300 -0.053 0.000 1.151 37 P CA 1.089 64.132 63.100 -0.094 0.000 0.767 37 P CB 0.556 32.167 31.700 -0.147 0.000 0.736 38 Q N 4.102 123.880 119.800 -0.037 0.000 2.197 38 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 38 Q C 1.270 177.253 176.000 -0.028 0.000 0.993 38 Q CA 2.296 58.082 55.803 -0.028 0.000 0.883 38 Q CB -1.219 27.506 28.738 -0.021 0.000 0.916 38 Q HN 0.717 nan 8.270 nan 0.000 0.418 39 D N -1.467 118.912 120.400 -0.035 0.000 2.388 39 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 39 D C -0.190 176.080 176.300 -0.050 0.000 1.133 39 D CA 0.196 54.171 54.000 -0.041 0.000 0.831 39 D CB 0.158 40.933 40.800 -0.040 0.000 0.962 39 D HN 0.718 nan 8.370 nan 0.000 0.502 40 E N 1.890 122.064 120.200 -0.042 0.000 3.269 40 E HA 0.181 4.531 4.350 -0.000 0.000 0.221 40 E C -2.390 174.204 176.600 -0.010 0.000 1.113 40 E CA -1.704 54.675 56.400 -0.034 0.000 1.385 40 E CB 0.997 30.679 29.700 -0.030 0.000 1.345 40 E HN 0.283 nan 8.360 nan 0.000 0.435 41 P HA 0.012 nan 4.420 nan 0.000 0.268 41 P C -0.148 177.167 177.300 0.025 0.000 1.205 41 P CA 0.287 63.391 63.100 0.007 0.000 0.771 41 P CB 1.059 32.760 31.700 0.001 0.000 0.858 42 I N 2.539 123.138 120.570 0.050 0.000 2.291 42 I HA 0.038 4.207 4.170 -0.000 0.000 0.290 42 I C 1.604 177.799 176.117 0.130 0.000 1.050 42 I CA -0.118 61.230 61.300 0.080 0.000 1.245 42 I CB 0.744 38.765 38.000 0.035 0.000 1.405 42 I HN 0.340 nan 8.210 nan 0.000 0.478 43 S N 5.711 121.532 115.700 0.203 0.000 2.562 43 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 43 S C 0.157 175.023 174.600 0.443 0.000 0.975 43 S CA -0.186 58.215 58.200 0.334 0.000 0.918 43 S CB 0.346 63.801 63.200 0.425 0.000 0.772 43 S HN 0.773 nan 8.310 nan 0.000 0.531 47 F N 2.852 122.881 119.950 0.133 0.000 2.378 47 F HA 0.446 4.973 4.527 -0.001 0.000 0.325 47 F C 1.292 177.184 175.800 0.153 0.000 1.097 47 F CA -0.440 57.614 58.000 0.090 0.000 1.079 47 F CB 0.940 40.033 39.000 0.156 0.000 1.240 47 F HN 0.683 nan 8.300 nan 0.000 0.519 48 D N 0.056 120.644 120.400 0.313 0.000 2.447 48 D HA -0.036 4.604 4.640 -0.000 0.000 0.265 48 D C 1.235 177.736 176.300 0.335 0.000 1.250 48 D CA -0.148 54.087 54.000 0.393 0.000 1.046 48 D CB -0.193 40.810 40.800 0.338 0.000 1.095 48 D HN 0.705 nan 8.370 nan 0.000 0.555 49 H N -1.216 117.968 119.070 0.189 0.000 2.518 49 H HA -0.011 4.545 4.556 -0.001 0.000 0.289 49 H C 0.149 175.518 175.328 0.068 0.000 1.051 49 H CA 1.188 57.318 56.048 0.136 0.000 1.280 49 H CB -0.076 29.747 29.762 0.102 0.000 1.380 49 H HN 0.589 nan 8.280 nan 0.000 0.566 50 E N 0.287 120.265 120.200 -0.370 0.000 2.583 50 E HA 0.200 4.550 4.350 -0.000 0.000 0.213 50 E C -0.051 176.426 176.600 -0.206 0.000 0.989 50 E CA -0.433 55.775 56.400 -0.321 0.000 0.991 50 E CB 0.782 30.197 29.700 -0.475 0.000 1.040 50 E HN 0.214 nan 8.360 nan 0.000 0.481 51 R N 0.611 121.037 120.500 -0.122 0.000 3.525 51 R HA -0.217 4.122 4.340 -0.000 0.000 0.276 51 R C 0.567 176.841 176.300 -0.043 0.000 1.116 51 R CA 0.642 56.608 56.100 -0.223 0.000 0.745 51 R CB -1.216 28.700 30.300 -0.639 0.000 1.185 51 R HN 0.094 nan 8.270 nan 0.000 0.454 52 K N -0.259 120.146 120.400 0.009 0.000 2.353 52 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 52 K C 0.292 176.950 176.600 0.096 0.000 1.031 52 K CA 0.207 56.524 56.287 0.050 0.000 1.079 52 K CB 0.405 32.892 32.500 -0.023 0.000 0.857 52 K HN 0.211 nan 8.250 nan 0.000 0.535 53 N N 0.554 119.310 118.700 0.094 0.000 2.284 53 N HA 0.397 5.137 4.740 -0.000 0.000 0.289 53 N C -1.222 174.236 175.510 -0.087 0.000 1.179 53 N CA -0.515 52.521 53.050 -0.023 0.000 0.774 53 N CB 2.495 40.869 38.487 -0.188 0.000 1.548 53 N HN -0.123 nan 8.380 nan 0.000 0.473 54 I N 1.938 122.420 120.570 -0.147 0.000 2.436 54 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 54 I C -1.038 174.980 176.117 -0.164 0.000 1.010 54 I CA -0.647 60.517 61.300 -0.226 0.000 1.098 54 I CB 1.201 39.090 38.000 -0.186 0.000 1.266 54 I HN 0.375 nan 8.210 nan 0.000 0.434 55 Y N 3.574 123.962 120.300 0.146 0.000 2.409 55 Y HA 0.734 5.284 4.550 -0.001 0.000 0.339 55 Y C 0.685 176.693 175.900 0.180 0.000 1.033 55 Y CA -0.913 57.296 58.100 0.181 0.000 1.094 55 Y CB 2.180 40.715 38.460 0.125 0.000 1.210 55 Y HN 0.541 nan 8.280 nan 0.000 0.456 56 G N 0.268 109.322 108.800 0.424 0.000 2.620 56 G HA2 0.603 4.562 3.960 -0.000 0.000 0.301 56 G HA3 0.603 4.562 3.960 -0.000 0.000 0.301 56 G C -1.617 173.550 174.900 0.446 0.000 1.347 56 G CA -1.075 44.235 45.100 0.350 0.000 0.971 56 G HN 0.785 nan 8.290 nan 0.000 0.488 57 A N 0.438 123.521 122.820 0.438 0.000 2.391 57 A HA 0.783 5.103 4.320 -0.000 0.000 0.316 57 A C 0.628 178.289 177.584 0.128 0.000 1.381 57 A CA 0.376 52.636 52.037 0.371 0.000 0.998 57 A CB -0.062 19.231 19.000 0.488 0.000 1.147 57 A HN 1.693 nan 8.150 nan 0.000 0.545 61 K N -0.205 120.045 120.400 -0.251 0.000 2.400 61 K HA 0.456 4.775 4.320 -0.000 0.000 0.246 61 K C -0.888 175.552 176.600 -0.266 0.000 0.995 61 K CA -0.375 55.795 56.287 -0.195 0.000 0.840 61 K CB 1.237 33.709 32.500 -0.046 0.000 1.293 61 K HN -0.070 nan 8.250 nan 0.000 0.445 62 W N 1.591 122.932 121.300 0.069 0.000 2.296 62 W HA 0.262 4.921 4.660 -0.000 0.000 0.316 62 W C 0.357 176.877 176.519 0.003 0.000 1.022 62 W CA -0.620 56.729 57.345 0.008 0.000 1.324 62 W CB 1.416 30.780 29.460 -0.159 0.000 1.227 62 W HN 0.470 nan 8.180 nan 0.000 0.409 63 S N 1.544 117.421 115.700 0.296 0.000 2.654 63 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 63 S C -0.400 174.342 174.600 0.237 0.000 1.180 63 S CA -0.839 57.486 58.200 0.208 0.000 1.021 63 S CB 1.999 65.324 63.200 0.208 0.000 1.018 63 S HN 0.243 nan 8.310 nan 0.000 0.532 64 S N 0.692 116.393 115.700 0.002 0.000 2.557 64 S HA 0.758 5.228 4.470 -0.000 0.000 0.291 64 S C -1.861 172.605 174.600 -0.223 0.000 1.116 64 S CA -0.700 57.567 58.200 0.111 0.000 0.992 64 S CB 0.036 63.341 63.200 0.176 0.000 1.028 64 S HN 0.542 nan 8.310 nan 0.000 0.484 65 F N 2.140 122.148 119.950 0.097 0.000 2.556 65 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 65 F C 0.376 176.189 175.800 0.022 0.000 1.106 65 F CA -0.897 57.145 58.000 0.070 0.000 0.911 65 F CB 1.832 40.861 39.000 0.048 0.000 1.190 65 F HN 0.659 nan 8.300 nan 0.000 0.448 66 A N 2.007 124.941 122.820 0.190 0.000 2.309 66 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 66 A C -0.969 176.692 177.584 0.128 0.000 1.165 66 A CA -0.550 51.560 52.037 0.121 0.000 0.821 66 A CB 0.649 19.695 19.000 0.076 0.000 1.102 66 A HN 0.575 nan 8.150 nan 0.000 0.500 67 V N 3.075 123.060 119.914 0.118 0.000 2.350 67 V HA 0.521 4.641 4.120 -0.000 0.000 0.285 67 V C 1.136 177.276 176.094 0.077 0.000 1.014 67 V CA 0.163 62.521 62.300 0.098 0.000 0.831 67 V CB 0.608 32.537 31.823 0.176 0.000 1.000 67 V HN 1.158 nan 8.190 nan 0.000 0.433 68 K N 3.043 123.460 120.400 0.028 0.000 2.166 68 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 68 K C 0.918 177.527 176.600 0.016 0.000 1.052 68 K CA 1.186 57.488 56.287 0.025 0.000 0.969 68 K CB 0.231 32.736 32.500 0.008 0.000 0.761 68 K HN 0.947 nan 8.250 nan 0.000 0.459 69 S N -2.857 112.799 115.700 -0.072 0.000 2.636 69 S HA 0.459 4.929 4.470 -0.000 0.000 0.268 69 S C -2.653 171.708 174.600 -0.400 0.000 1.159 69 S CA -0.283 57.820 58.200 -0.162 0.000 0.815 69 S CB 1.451 64.589 63.200 -0.102 0.000 1.130 69 S HN -0.076 nan 8.310 nan 0.000 0.471 70 P HA -0.066 nan 4.420 nan 0.000 0.217 70 P C 1.228 178.365 177.300 -0.273 0.000 1.148 70 P CA 2.200 64.972 63.100 -0.546 0.000 0.828 70 P CB -0.247 31.058 31.700 -0.659 0.000 0.783 71 T N -5.296 109.140 114.554 -0.197 0.000 3.069 71 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 71 T C 0.373 175.015 174.700 -0.095 0.000 1.053 71 T CA -0.111 61.919 62.100 -0.117 0.000 0.964 71 T CB -0.261 68.558 68.868 -0.081 0.000 1.005 71 T HN 0.068 nan 8.240 nan 0.000 0.532 72 E N 1.347 121.486 120.200 -0.103 0.000 2.256 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.243 72 E C -1.121 175.455 176.600 -0.039 0.000 0.925 72 E CA -0.313 56.052 56.400 -0.058 0.000 0.748 72 E CB 1.042 30.717 29.700 -0.043 0.000 1.206 72 E HN 0.499 nan 8.360 nan 0.000 0.428 73 I N 2.592 123.148 120.570 -0.023 0.000 2.389 73 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 73 I C -0.662 175.526 176.117 0.119 0.000 0.999 73 I CA -1.112 60.204 61.300 0.027 0.000 1.129 73 I CB 1.758 39.724 38.000 -0.057 0.000 1.288 73 I HN 0.118 nan 8.210 nan 0.000 0.444 74 V N 5.470 125.497 119.914 0.188 0.000 2.409 74 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 74 V C 0.171 176.427 176.094 0.271 0.000 1.020 74 V CA -0.671 61.751 62.300 0.203 0.000 0.848 74 V CB 1.409 33.289 31.823 0.095 0.000 0.990 74 V HN 0.686 nan 8.190 nan 0.000 0.430 75 H N 4.310 123.476 119.070 0.159 0.000 3.070 75 H HA 0.077 4.633 4.556 -0.000 0.000 0.313 75 H C 0.514 175.714 175.328 -0.215 0.000 0.997 75 H CA 0.593 56.505 56.048 -0.227 0.000 1.438 75 H CB 0.829 30.501 29.762 -0.149 0.000 1.455 75 H HN 0.787 nan 8.280 nan 0.000 0.575 76 E N 2.932 122.815 120.200 -0.528 0.000 2.508 76 E HA 0.304 4.654 4.350 -0.000 0.000 0.217 76 E C -0.603 175.688 176.600 -0.516 0.000 0.896 76 E CA 0.078 56.237 56.400 -0.401 0.000 1.118 76 E CB 1.120 30.726 29.700 -0.157 0.000 1.133 76 E HN 0.674 nan 8.360 nan 0.000 0.526 77 A N 0.410 122.809 122.820 -0.703 0.000 2.569 77 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 77 A C -1.345 176.127 177.584 -0.188 0.000 1.032 77 A CA -0.590 51.184 52.037 -0.438 0.000 0.669 77 A CB 1.636 20.520 19.000 -0.193 0.000 1.290 77 A HN -0.061 nan 8.150 nan 0.000 0.422 78 S N 1.293 116.880 115.700 -0.189 0.000 2.750 78 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 78 S C -1.123 173.369 174.600 -0.179 0.000 1.165 78 S CA -0.528 57.651 58.200 -0.036 0.000 1.047 78 S CB 0.524 63.775 63.200 0.083 0.000 1.056 78 S HN 0.637 nan 8.310 nan 0.000 0.481 79 H N 3.065 122.169 119.070 0.055 0.000 2.502 79 H HA 0.478 5.034 4.556 -0.000 0.000 0.338 79 H C -2.415 173.032 175.328 0.199 0.000 1.155 79 H CA -1.786 54.347 56.048 0.142 0.000 1.237 79 H CB 1.471 31.348 29.762 0.192 0.000 1.534 79 H HN 0.324 nan 8.280 nan 0.000 0.523 80 P HA 0.198 nan 4.420 nan 0.000 0.278 80 P C 0.062 177.565 177.300 0.337 0.000 1.266 80 P CA -0.465 62.760 63.100 0.208 0.000 0.807 80 P CB 1.370 33.151 31.700 0.134 0.000 1.094 81 I N 0.473 121.159 120.570 0.193 0.000 2.533 81 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 81 I C 1.424 177.682 176.117 0.235 0.000 1.109 81 I CA 0.253 61.730 61.300 0.295 0.000 1.412 81 I CB 0.263 38.346 38.000 0.138 0.000 1.396 81 I HN 0.388 nan 8.210 nan 0.000 0.543 82 G N 3.157 112.102 108.800 0.240 0.000 2.511 82 G HA2 0.667 4.627 3.960 -0.000 0.000 0.316 82 G HA3 0.667 4.627 3.960 -0.000 0.000 0.316 82 G C 0.249 175.121 174.900 -0.047 0.000 1.210 82 G CA 0.099 45.224 45.100 0.042 0.000 0.969 82 G HN 0.987 nan 8.290 nan 0.000 0.492 83 G N -0.801 107.847 108.800 -0.254 0.000 3.050 83 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.234 83 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.234 83 G C 0.201 174.710 174.900 -0.652 0.000 1.521 83 G CA 0.342 45.029 45.100 -0.687 0.000 1.090 83 G HN 1.165 nan 8.290 nan 0.000 0.556 84 H N 3.565 122.370 119.070 -0.442 0.000 2.848 84 H HA 0.418 4.974 4.556 -0.000 0.000 0.341 84 H C -0.843 174.392 175.328 -0.156 0.000 1.060 84 H CA -0.114 55.828 56.048 -0.177 0.000 1.444 84 H CB 1.387 31.224 29.762 0.125 0.000 1.446 84 H HN 0.150 nan 8.280 nan 0.000 0.583 85 P HA -0.179 nan 4.420 nan 0.000 0.216 85 P C 0.777 178.051 177.300 -0.043 0.000 1.153 85 P CA 1.677 64.693 63.100 -0.141 0.000 0.858 85 P CB 0.231 31.791 31.700 -0.233 0.000 0.789 86 R N -0.821 119.696 120.500 0.028 0.000 2.307 86 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 86 R C 2.116 178.314 176.300 -0.171 0.000 1.000 86 R CA 0.609 56.554 56.100 -0.258 0.000 1.023 86 R CB -0.616 29.193 30.300 -0.818 0.000 0.908 86 R HN 0.132 nan 8.270 nan 0.000 0.473 87 A N 2.076 124.904 122.820 0.014 0.000 1.927 87 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 87 A C 1.715 179.336 177.584 0.061 0.000 1.185 87 A CA 1.596 53.700 52.037 0.113 0.000 0.639 87 A CB -0.333 18.756 19.000 0.149 0.000 0.820 87 A HN 0.287 nan 8.150 nan 0.000 0.451 88 N N 0.345 119.058 118.700 0.020 0.000 2.422 88 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 88 N C -0.672 174.831 175.510 -0.011 0.000 1.080 88 N CA 0.243 53.297 53.050 0.006 0.000 0.893 88 N CB -0.122 38.369 38.487 0.007 0.000 0.973 88 N HN 0.410 nan 8.380 nan 0.000 0.456 89 D N 0.779 121.162 120.400 -0.028 0.000 2.525 89 D HA -0.001 4.638 4.640 -0.000 0.000 0.235 89 D C 1.008 177.300 176.300 -0.014 0.000 1.137 89 D CA 0.098 54.078 54.000 -0.032 0.000 0.868 89 D CB 0.836 41.603 40.800 -0.056 0.000 1.180 89 D HN 0.097 nan 8.370 nan 0.000 0.465 90 A N 2.683 125.494 122.820 -0.016 0.000 2.216 90 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 90 A C 1.354 178.933 177.584 -0.009 0.000 1.160 90 A CA 0.925 52.953 52.037 -0.015 0.000 0.725 90 A CB -0.185 18.804 19.000 -0.019 0.000 0.784 90 A HN 0.667 nan 8.150 nan 0.000 0.472 91 D N -0.475 119.924 120.400 -0.002 0.000 2.349 91 D HA -0.022 4.617 4.640 -0.000 0.000 0.214 91 D C 0.416 176.737 176.300 0.036 0.000 1.063 91 D CA 0.788 54.793 54.000 0.008 0.000 0.847 91 D CB -0.239 40.565 40.800 0.007 0.000 0.933 91 D HN 0.379 nan 8.370 nan 0.000 0.513 92 T N -0.598 113.990 114.554 0.056 0.000 2.925 92 T HA 0.233 4.583 4.350 -0.000 0.000 0.285 92 T C 0.869 175.618 174.700 0.081 0.000 1.021 92 T CA -0.857 61.324 62.100 0.135 0.000 1.042 92 T CB 1.590 70.611 68.868 0.254 0.000 1.037 92 T HN -0.082 nan 8.240 nan 0.000 0.481 93 N N 0.080 118.814 118.700 0.057 0.000 2.461 93 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 93 N C 0.112 175.663 175.510 0.069 0.000 1.134 93 N CA -0.210 52.823 53.050 -0.029 0.000 0.878 93 N CB -0.768 37.616 38.487 -0.172 0.000 0.972 93 N HN 0.610 nan 8.380 nan 0.000 0.456 94 T N 1.393 116.041 114.554 0.157 0.000 2.933 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.306 94 T C 0.137 174.942 174.700 0.175 0.000 1.045 94 T CA 0.200 62.425 62.100 0.208 0.000 1.143 94 T CB 0.571 69.564 68.868 0.208 0.000 1.003 94 T HN 0.354 nan 8.240 nan 0.000 0.540 95 R N 1.051 121.693 120.500 0.237 0.000 2.604 95 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 95 R C -1.006 175.300 176.300 0.009 0.000 1.020 95 R CA -0.795 55.377 56.100 0.120 0.000 0.899 95 R CB 1.252 31.713 30.300 0.268 0.000 1.205 95 R HN 0.712 nan 8.270 nan 0.000 0.450 96 A N 4.346 127.009 122.820 -0.261 0.000 2.484 96 A HA 0.150 4.470 4.320 -0.000 0.000 0.268 96 A C 0.384 177.908 177.584 -0.101 0.000 1.114 96 A CA -0.032 51.645 52.037 -0.600 0.000 0.780 96 A CB 0.053 18.151 19.000 -1.503 0.000 1.061 96 A HN 0.742 nan 8.150 nan 0.000 0.505 97 I N 1.766 122.433 120.570 0.162 0.000 3.718 97 I HA 0.376 4.546 4.170 -0.000 0.000 0.297 97 I C -0.129 176.154 176.117 0.278 0.000 1.220 97 I CA 0.490 61.853 61.300 0.105 0.000 1.381 97 I CB 0.226 38.035 38.000 -0.319 0.000 1.238 97 I HN 0.632 nan 8.210 nan 0.000 0.448 98 F N 0.487 120.566 119.950 0.215 0.000 2.599 98 F HA 0.693 5.219 4.527 -0.000 0.000 0.311 98 F C -1.781 174.158 175.800 0.233 0.000 1.076 98 F CA -1.082 56.965 58.000 0.079 0.000 0.937 98 F CB 1.602 40.478 39.000 -0.206 0.000 1.282 98 F HN -0.302 nan 8.300 nan 0.000 0.460 99 L N 5.048 125.642 121.223 -1.049 0.000 2.455 99 L HA 0.717 5.057 4.340 -0.000 0.000 0.264 99 L C -2.175 174.247 176.870 -0.746 0.000 0.968 99 L CA -0.794 53.704 54.840 -0.571 0.000 0.827 99 L CB 1.897 43.997 42.059 0.068 0.000 1.317 99 L HN 0.671 nan 8.230 nan 0.000 0.407 100 L N 3.878 124.962 121.223 -0.231 0.000 2.409 100 L HA 0.910 5.250 4.340 -0.000 0.000 0.272 100 L C -0.936 176.116 176.870 0.304 0.000 0.980 100 L CA -0.261 54.638 54.840 0.097 0.000 0.826 100 L CB 1.821 44.008 42.059 0.214 0.000 1.268 100 L HN 0.733 nan 8.230 nan 0.000 0.407 101 A N 4.662 127.711 122.820 0.382 0.000 2.249 101 A HA 0.835 5.155 4.320 -0.000 0.000 0.314 101 A C 0.233 178.095 177.584 0.462 0.000 1.290 101 A CA -0.074 52.222 52.037 0.433 0.000 0.893 101 A CB 0.468 19.806 19.000 0.562 0.000 1.165 101 A HN 1.155 nan 8.150 nan 0.000 0.530 102 A N 2.627 125.729 122.820 0.471 0.000 2.531 102 A HA 0.309 4.628 4.320 -0.000 0.000 0.236 102 A C 0.854 178.606 177.584 0.281 0.000 1.062 102 A CA 0.264 52.468 52.037 0.278 0.000 0.760 102 A CB 0.090 19.174 19.000 0.140 0.000 0.995 102 A HN 0.833 nan 8.150 nan 0.000 0.501 103 K N 0.512 121.017 120.400 0.175 0.000 2.358 103 K HA 0.084 4.403 4.320 -0.000 0.000 0.197 103 K C -0.025 176.686 176.600 0.185 0.000 1.025 103 K CA 0.230 56.677 56.287 0.266 0.000 1.104 103 K CB 0.324 32.979 32.500 0.259 0.000 0.855 103 K HN 0.785 nan 8.250 nan 0.000 0.531 104 Q N 0.547 120.288 119.800 -0.099 0.000 2.351 104 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 104 Q C -2.794 172.669 176.000 -0.895 0.000 1.077 104 Q CA -2.660 52.936 55.803 -0.344 0.000 0.843 104 Q CB 1.059 29.635 28.738 -0.269 0.000 1.367 104 Q HN -0.181 nan 8.270 nan 0.000 0.449 105 P HA -0.034 nan 4.420 nan 0.000 0.266 105 P C -1.844 175.124 177.300 -0.553 0.000 1.193 105 P CA -0.456 61.997 63.100 -1.078 0.000 0.770 105 P CB 0.120 31.485 31.700 -0.559 0.000 0.836 106 P HA 0.042 nan 4.420 nan 0.000 0.256 106 P C -0.614 176.588 177.300 -0.164 0.000 1.384 106 P CA -0.153 62.771 63.100 -0.293 0.000 0.879 106 P CB -0.293 31.338 31.700 -0.115 0.000 1.403 107 Y N -2.263 118.010 120.300 -0.044 0.000 3.825 107 Y HA -0.260 4.289 4.550 -0.001 0.000 0.221 107 Y C 1.058 176.989 175.900 0.052 0.000 1.195 107 Y CA -0.210 57.889 58.100 -0.002 0.000 1.699 107 Y CB -2.573 35.877 38.460 -0.016 0.000 1.531 107 Y HN 0.208 nan 8.280 nan 0.000 0.640 108 A N -0.027 122.866 122.820 0.122 0.000 2.386 108 A HA 0.549 4.869 4.320 -0.000 0.000 0.246 108 A C 0.242 177.803 177.584 -0.039 0.000 1.089 108 A CA 0.056 52.074 52.037 -0.032 0.000 0.790 108 A CB 0.469 19.345 19.000 -0.207 0.000 1.042 108 A HN 0.276 nan 8.150 nan 0.000 0.497 109 V N 0.973 120.715 119.914 -0.286 0.000 2.495 109 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 109 V C -1.355 174.505 176.094 -0.391 0.000 1.031 109 V CA -0.239 61.930 62.300 -0.218 0.000 0.871 109 V CB 1.122 32.686 31.823 -0.431 0.000 0.988 109 V HN 0.686 nan 8.190 nan 0.000 0.432 110 Y N 2.939 123.225 120.300 -0.023 0.000 2.328 110 Y HA 0.773 5.323 4.550 0.000 0.000 0.337 110 Y C 0.391 176.201 175.900 -0.149 0.000 0.966 110 Y CA -0.609 57.468 58.100 -0.038 0.000 1.136 110 Y CB 1.797 40.261 38.460 0.005 0.000 1.170 110 Y HN 0.709 nan 8.280 nan 0.000 0.470 111 A N 3.431 126.137 122.820 -0.190 0.000 2.401 111 A HA 0.726 5.045 4.320 -0.000 0.000 0.310 111 A C -0.989 176.495 177.584 -0.167 0.000 1.075 111 A CA -0.989 50.740 52.037 -0.514 0.000 0.746 111 A CB 1.081 19.096 19.000 -1.643 0.000 1.277 111 A HN 0.741 nan 8.150 nan 0.000 0.425 112 N N 2.791 121.560 118.700 0.116 0.000 2.442 112 N HA 0.467 5.206 4.740 -0.000 0.000 0.274 112 N C -3.021 172.819 175.510 0.551 0.000 1.002 112 N CA -1.074 52.166 53.050 0.316 0.000 0.910 112 N CB 2.438 41.062 38.487 0.227 0.000 1.244 112 N HN 0.441 nan 8.380 nan 0.000 0.492 113 P HA 0.396 nan 4.420 nan 0.000 0.278 113 P C -1.003 176.458 177.300 0.267 0.000 1.266 113 P CA -0.265 63.057 63.100 0.371 0.000 0.807 113 P CB 1.207 33.097 31.700 0.316 0.000 1.094 114 F N -0.026 119.905 119.950 -0.032 0.000 2.643 114 F HA 0.461 4.988 4.527 -0.000 0.000 0.314 114 F C -0.076 175.633 175.800 -0.152 0.000 1.096 114 F CA -0.119 57.746 58.000 -0.226 0.000 0.953 114 F CB 0.986 39.681 39.000 -0.510 0.000 1.345 114 F HN 0.514 nan 8.300 nan 0.000 0.468 115 Y N -0.391 119.499 120.300 -0.684 0.000 2.925 115 Y HA -0.293 4.256 4.550 -0.000 0.000 0.464 115 Y C -0.006 175.665 175.900 -0.382 0.000 1.216 115 Y CA -0.088 57.739 58.100 -0.455 0.000 2.432 115 Y CB -0.971 37.413 38.460 -0.127 0.000 1.253 115 Y HN 0.440 nan 8.280 nan 0.000 0.636 116 K N 1.211 121.527 120.400 -0.141 0.000 2.168 116 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 116 K C -0.565 175.790 176.600 -0.409 0.000 1.010 116 K CA 0.113 56.100 56.287 -0.500 0.000 0.929 116 K CB -0.107 31.871 32.500 -0.870 0.000 0.998 116 K HN 0.453 nan 8.250 nan 0.000 0.479 117 F N -0.426 119.426 119.950 -0.163 0.000 2.943 117 F HA -0.278 4.249 4.527 -0.000 0.000 0.258 117 F C 0.501 176.298 175.800 -0.005 0.000 0.995 117 F CA 0.334 58.192 58.000 -0.236 0.000 0.896 117 F CB -1.539 37.212 39.000 -0.416 0.000 0.821 117 F HN 0.620 nan 8.300 nan 0.000 0.828 118 A N 0.076 122.949 122.820 0.089 0.000 2.610 118 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 118 A C 1.581 179.240 177.584 0.125 0.000 1.116 118 A CA 0.308 52.417 52.037 0.120 0.000 0.963 118 A CB -0.143 18.854 19.000 -0.005 0.000 1.220 118 A HN 0.663 nan 8.150 nan 0.000 0.530 119 G N -0.510 108.406 108.800 0.193 0.000 3.094 119 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 119 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 119 G C -0.065 174.711 174.900 -0.207 0.000 1.189 119 G CA 0.630 45.738 45.100 0.013 0.000 0.856 119 G HN 0.389 nan 8.290 nan 0.000 0.510 120 Y N -1.675 118.646 120.300 0.035 0.000 2.581 120 Y HA 0.613 5.163 4.550 -0.000 0.000 0.345 120 Y C 0.589 176.365 175.900 -0.207 0.000 1.036 120 Y CA -1.253 56.774 58.100 -0.122 0.000 1.042 120 Y CB 1.390 39.769 38.460 -0.135 0.000 1.289 120 Y HN 0.062 nan 8.280 nan 0.000 0.471 121 G N 0.528 108.954 108.800 -0.623 0.000 2.434 121 G HA2 0.520 4.480 3.960 -0.000 0.000 0.330 121 G HA3 0.520 4.480 3.960 -0.000 0.000 0.330 121 G C -1.173 173.452 174.900 -0.458 0.000 1.155 121 G CA -1.001 43.671 45.100 -0.713 0.000 0.917 121 G HN 0.701 nan 8.290 nan 0.000 0.493 122 N N -0.203 118.365 118.700 -0.219 0.000 2.407 122 N HA 0.453 5.193 4.740 -0.000 0.000 0.277 122 N C -1.102 174.168 175.510 -0.400 0.000 0.995 122 N CA -0.587 52.270 53.050 -0.321 0.000 0.903 122 N CB 2.764 41.073 38.487 -0.297 0.000 1.218 122 N HN 0.183 nan 8.380 nan 0.000 0.487 123 V N 3.104 122.732 119.914 -0.477 0.000 2.459 123 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 123 V C -0.769 174.901 176.094 -0.707 0.000 1.029 123 V CA -0.483 61.507 62.300 -0.517 0.000 0.874 123 V CB 0.660 32.272 31.823 -0.350 0.000 0.985 123 V HN 0.524 nan 8.190 nan 0.000 0.438 124 F N 2.252 121.934 119.950 -0.446 0.000 2.520 124 F HA 0.583 5.110 4.527 -0.001 0.000 0.322 124 F C 0.685 176.288 175.800 -0.329 0.000 1.103 124 F CA -0.478 57.295 58.000 -0.377 0.000 0.926 124 F CB 2.256 40.995 39.000 -0.434 0.000 1.154 124 F HN 0.543 nan 8.300 nan 0.000 0.453 125 S N 1.811 117.477 115.700 -0.057 0.000 2.669 125 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 125 S C -0.504 174.090 174.600 -0.010 0.000 1.225 125 S CA -0.669 57.502 58.200 -0.049 0.000 0.991 125 S CB 1.646 64.823 63.200 -0.037 0.000 0.987 125 S HN 0.696 nan 8.310 nan 0.000 0.552 126 V N -0.973 118.959 119.914 0.030 0.000 2.960 126 V HA 0.847 4.967 4.120 -0.000 0.000 0.315 126 V C 0.307 176.457 176.094 0.094 0.000 1.087 126 V CA -0.612 61.730 62.300 0.070 0.000 0.982 126 V CB 1.097 32.998 31.823 0.130 0.000 1.039 126 V HN 1.223 nan 8.190 nan 0.000 0.437 127 S N 1.264 117.024 115.700 0.100 0.000 2.626 127 S HA 0.456 4.926 4.470 -0.000 0.000 0.257 127 S C 1.372 176.033 174.600 0.102 0.000 1.288 127 S CA 0.558 58.810 58.200 0.088 0.000 0.980 127 S CB 0.792 64.039 63.200 0.078 0.000 0.975 127 S HN 1.772 nan 8.310 nan 0.000 0.577 128 E N -0.271 119.979 120.200 0.083 0.000 2.267 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 128 E C 1.921 178.571 176.600 0.083 0.000 0.998 128 E CA 1.697 58.148 56.400 0.086 0.000 0.830 128 E CB -1.531 28.208 29.700 0.065 0.000 0.751 128 E HN 0.941 nan 8.360 nan 0.000 0.491 129 T N -5.007 109.594 114.554 0.079 0.000 3.086 129 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 129 T C 1.780 176.537 174.700 0.095 0.000 1.074 129 T CA 1.047 63.189 62.100 0.070 0.000 0.988 129 T CB 0.395 69.296 68.868 0.056 0.000 0.988 129 T HN 1.412 nan 8.240 nan 0.000 0.530 130 G N 1.370 110.252 108.800 0.138 0.000 2.141 130 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 130 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 130 G C -0.113 174.959 174.900 0.285 0.000 0.984 130 G CA 0.108 45.338 45.100 0.217 0.000 0.660 130 G HN 0.807 nan 8.290 nan 0.000 0.525 131 K N 0.521 121.039 120.400 0.197 0.000 2.218 131 K HA 0.525 4.845 4.320 -0.000 0.000 0.276 131 K C 0.919 177.624 176.600 0.175 0.000 1.022 131 K CA -0.854 55.552 56.287 0.198 0.000 0.946 131 K CB 0.235 32.799 32.500 0.107 0.000 1.000 131 K HN 0.162 nan 8.250 nan 0.000 0.468 132 L N 4.369 125.693 121.223 0.169 0.000 2.654 132 L HA -0.080 4.259 4.340 -0.000 0.000 0.271 132 L C 1.245 178.141 176.870 0.044 0.000 1.169 132 L CA 0.037 54.859 54.840 -0.030 0.000 0.947 132 L CB 0.366 42.325 42.059 -0.166 0.000 1.232 132 L HN 0.832 nan 8.230 nan 0.000 0.486 133 E N 4.337 124.541 120.200 0.007 0.000 2.035 133 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 133 E C 0.250 176.890 176.600 0.066 0.000 0.966 133 E CA 0.980 57.420 56.400 0.066 0.000 0.823 133 E CB 0.415 30.146 29.700 0.053 0.000 0.791 133 E HN 0.493 nan 8.360 nan 0.000 0.459 134 K N -0.162 120.250 120.400 0.020 0.000 2.527 134 K HA 0.221 4.540 4.320 -0.000 0.000 0.260 134 K C -1.430 175.157 176.600 -0.021 0.000 0.937 134 K CA -0.764 55.546 56.287 0.038 0.000 0.826 134 K CB 1.164 33.683 32.500 0.032 0.000 1.359 134 K HN 0.035 nan 8.250 nan 0.000 0.434 135 N N 3.844 122.479 118.700 -0.108 0.000 2.400 135 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 135 N C 0.738 176.063 175.510 -0.308 0.000 1.208 135 N CA 0.043 52.776 53.050 -0.528 0.000 0.951 135 N CB 0.949 39.140 38.487 -0.493 0.000 1.227 135 N HN 0.523 nan 8.380 nan 0.000 0.488 136 V N 1.183 120.917 119.914 -0.300 0.000 3.129 136 V HA 0.133 4.253 4.120 -0.000 0.000 0.259 136 V C 0.634 176.628 176.094 -0.167 0.000 1.116 136 V CA 0.609 62.798 62.300 -0.184 0.000 1.127 136 V CB -0.761 30.973 31.823 -0.148 0.000 0.742 136 V HN 0.732 nan 8.190 nan 0.000 0.474 137 Q N 0.296 119.967 119.800 -0.215 0.000 2.438 137 Q HA 0.367 4.707 4.340 -0.000 0.000 0.272 137 Q C -2.081 173.845 176.000 -0.123 0.000 0.994 137 Q CA -0.600 55.129 55.803 -0.123 0.000 0.887 137 Q CB 1.865 30.571 28.738 -0.055 0.000 1.432 137 Q HN 0.403 nan 8.270 nan 0.000 0.392 138 N N 3.504 122.167 118.700 -0.062 0.000 2.696 138 N HA 0.221 4.961 4.740 -0.000 0.000 0.246 138 N C -1.490 174.066 175.510 0.077 0.000 1.057 138 N CA -0.172 52.843 53.050 -0.059 0.000 0.867 138 N CB 0.702 39.118 38.487 -0.119 0.000 1.141 138 N HN 0.485 nan 8.380 nan 0.000 0.517 139 Y N 0.053 120.330 120.300 -0.038 0.000 2.299 139 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 139 Y C 0.508 176.268 175.900 -0.233 0.000 1.164 139 Y CA -1.031 56.992 58.100 -0.128 0.000 1.234 139 Y CB 0.678 38.982 38.460 -0.259 0.000 1.219 139 Y HN 0.237 nan 8.280 nan 0.000 0.497 140 E N 2.167 122.215 120.200 -0.253 0.000 2.248 140 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 140 E C -1.060 175.169 176.600 -0.618 0.000 1.008 140 E CA -0.690 55.338 56.400 -0.619 0.000 0.856 140 E CB 1.370 30.693 29.700 -0.628 0.000 1.120 140 E HN 0.846 nan 8.360 nan 0.000 0.397 141 Y N 0.207 120.152 120.300 -0.591 0.000 2.845 141 Y HA 0.111 4.661 4.550 -0.001 0.000 0.144 141 Y C 0.530 176.207 175.900 -0.372 0.000 0.890 141 Y CA -0.167 57.450 58.100 -0.804 0.000 1.725 141 Y CB 0.604 38.532 38.460 -0.886 0.000 1.172 141 Y HN 0.585 nan 8.280 nan 0.000 0.385 142 Q N -0.946 118.866 119.800 0.021 0.000 2.418 142 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 142 Q C 0.144 176.161 176.000 0.028 0.000 1.044 142 Q CA -0.044 55.810 55.803 0.086 0.000 0.813 142 Q CB 1.761 30.655 28.738 0.260 0.000 1.428 142 Q HN 0.437 nan 8.270 nan 0.000 0.402 143 E N 1.878 122.099 120.200 0.035 0.000 2.169 143 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 143 E C 1.393 178.000 176.600 0.012 0.000 1.016 143 E CA 2.321 58.753 56.400 0.052 0.000 0.817 143 E CB -0.786 28.961 29.700 0.079 0.000 0.736 143 E HN 0.732 nan 8.360 nan 0.000 0.462 144 N N 0.037 118.747 118.700 0.017 0.000 2.309 144 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 144 N C 0.492 175.981 175.510 -0.035 0.000 1.018 144 N CA 1.063 54.108 53.050 -0.009 0.000 0.876 144 N CB -0.581 37.926 38.487 0.033 0.000 0.972 144 N HN 0.435 nan 8.380 nan 0.000 0.434 145 T N -0.601 113.951 114.554 -0.003 0.000 2.939 145 T HA 0.327 4.677 4.350 -0.000 0.000 0.319 145 T C 0.508 175.120 174.700 -0.147 0.000 1.082 145 T CA 0.702 62.773 62.100 -0.048 0.000 1.133 145 T CB 0.717 69.521 68.868 -0.106 0.000 1.019 145 T HN 0.335 nan 8.240 nan 0.000 0.548 146 G N 2.962 111.681 108.800 -0.135 0.000 3.829 146 G HA2 0.431 4.391 3.960 -0.000 0.000 0.289 146 G HA3 0.431 4.391 3.960 -0.000 0.000 0.289 146 G C -0.389 174.611 174.900 0.167 0.000 1.274 146 G CA -0.592 44.421 45.100 -0.145 0.000 0.698 146 G HN 0.557 nan 8.290 nan 0.000 0.488 147 I N 1.714 122.280 120.570 -0.006 0.000 2.556 147 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 147 I C 0.804 176.953 176.117 0.053 0.000 1.114 147 I CA -0.017 61.246 61.300 -0.063 0.000 1.418 147 I CB 0.995 38.817 38.000 -0.297 0.000 1.394 147 I HN 0.414 nan 8.210 nan 0.000 0.552 148 H N 4.184 123.185 119.070 -0.116 0.000 3.058 148 H HA 0.410 4.966 4.556 -0.000 0.000 0.266 148 H C 0.339 175.350 175.328 -0.528 0.000 1.135 148 H CA 0.362 56.247 56.048 -0.272 0.000 1.174 148 H CB 1.304 30.870 29.762 -0.327 0.000 1.581 148 H HN 0.749 nan 8.280 nan 0.000 0.553 152 F N 4.222 124.239 119.950 0.111 0.000 2.380 152 F HA 0.505 5.031 4.527 -0.001 0.000 0.321 152 F C 0.893 176.811 175.800 0.196 0.000 1.103 152 F CA 0.149 58.208 58.000 0.099 0.000 1.067 152 F CB 0.957 39.963 39.000 0.011 0.000 1.265 152 F HN 0.733 nan 8.300 nan 0.000 0.517 153 D N 1.674 122.369 120.400 0.492 0.000 2.354 153 D HA 0.110 4.749 4.640 -0.000 0.000 0.247 153 D C -2.225 174.228 176.300 0.255 0.000 1.138 153 D CA -1.513 52.711 54.000 0.373 0.000 0.958 153 D CB 1.125 42.179 40.800 0.424 0.000 1.144 153 D HN 0.167 nan 8.370 nan 0.000 0.458 154 P HA -0.131 nan 4.420 nan 0.000 0.218 154 P C 1.143 178.492 177.300 0.081 0.000 1.146 154 P CA 1.479 64.653 63.100 0.125 0.000 0.820 154 P CB 0.074 31.835 31.700 0.102 0.000 0.778 155 T N -1.574 113.030 114.554 0.084 0.000 3.067 155 T HA -0.002 4.348 4.350 -0.000 0.000 0.261 155 T C 0.476 175.128 174.700 -0.080 0.000 1.110 155 T CA 0.213 62.325 62.100 0.020 0.000 1.113 155 T CB -0.512 68.386 68.868 0.051 0.000 0.917 155 T HN 0.261 nan 8.240 nan 0.000 0.499 156 E N 0.164 120.313 120.200 -0.084 0.000 2.442 156 E HA -0.156 4.193 4.350 -0.000 0.000 0.256 156 E C 0.147 176.563 176.600 -0.307 0.000 1.095 156 E CA 0.600 56.767 56.400 -0.390 0.000 0.747 156 E CB -1.758 27.502 29.700 -0.734 0.000 1.310 156 E HN 0.424 nan 8.360 nan 0.000 0.396 157 T N -1.405 113.063 114.554 -0.143 0.000 2.969 157 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 157 T C -0.085 174.180 174.700 -0.724 0.000 1.021 157 T CA 0.498 62.368 62.100 -0.382 0.000 1.003 157 T CB 0.289 68.955 68.868 -0.337 0.000 1.040 157 T HN 0.189 nan 8.240 nan 0.000 0.492 158 Y N 0.642 120.929 120.300 -0.021 0.000 2.442 158 Y HA 0.669 5.219 4.550 -0.000 0.000 0.344 158 Y C -0.848 174.898 175.900 -0.257 0.000 0.976 158 Y CA -1.568 56.414 58.100 -0.197 0.000 1.040 158 Y CB 1.653 39.947 38.460 -0.277 0.000 1.228 158 Y HN -0.060 nan 8.280 nan 0.000 0.451 159 L N 4.073 125.066 121.223 -0.384 0.000 2.333 159 L HA 0.589 4.928 4.340 -0.000 0.000 0.280 159 L C -1.879 174.665 176.870 -0.544 0.000 1.004 159 L CA -0.951 53.550 54.840 -0.565 0.000 0.820 159 L CB 0.523 42.169 42.059 -0.689 0.000 1.247 159 L HN 0.482 nan 8.230 nan 0.000 0.416 160 Y N 2.608 122.850 120.300 -0.098 0.000 2.360 160 Y HA 0.679 5.230 4.550 0.001 0.000 0.337 160 Y C 0.289 176.166 175.900 -0.038 0.000 1.039 160 Y CA -0.509 57.583 58.100 -0.014 0.000 1.109 160 Y CB 2.055 40.481 38.460 -0.056 0.000 1.201 160 Y HN 0.553 nan 8.280 nan 0.000 0.458 161 S N 1.695 117.523 115.700 0.214 0.000 2.500 161 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 161 S C -0.648 174.019 174.600 0.112 0.000 1.092 161 S CA -0.965 57.307 58.200 0.121 0.000 1.030 161 S CB 1.564 64.883 63.200 0.197 0.000 1.031 161 S HN 0.744 nan 8.310 nan 0.000 0.483 162 A N 2.228 125.027 122.820 -0.036 0.000 2.316 162 A HA 0.411 4.730 4.320 -0.000 0.000 0.311 162 A C -0.326 177.278 177.584 0.033 0.000 1.339 162 A CA -0.465 51.562 52.037 -0.016 0.000 0.960 162 A CB -0.065 18.889 19.000 -0.076 0.000 1.152 162 A HN 0.682 nan 8.150 nan 0.000 0.547 163 D N 3.431 123.898 120.400 0.111 0.000 2.441 163 D HA 0.147 4.787 4.640 -0.000 0.000 0.221 163 D C 0.965 177.326 176.300 0.102 0.000 1.156 163 D CA -0.117 53.960 54.000 0.129 0.000 0.896 163 D CB 0.684 41.675 40.800 0.318 0.000 1.028 163 D HN 0.537 nan 8.370 nan 0.000 0.509 164 L N 3.152 124.459 121.223 0.139 0.000 2.005 164 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 164 L C 2.213 179.083 176.870 0.002 0.000 1.072 164 L CA 1.677 56.603 54.840 0.143 0.000 0.744 164 L CB -0.163 42.074 42.059 0.295 0.000 0.895 164 L HN 0.438 nan 8.230 nan 0.000 0.433 165 T N -2.943 111.600 114.554 -0.019 0.000 2.985 165 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 165 T C 1.556 176.192 174.700 -0.107 0.000 1.076 165 T CA 0.643 62.660 62.100 -0.140 0.000 1.135 165 T CB -0.276 68.486 68.868 -0.176 0.000 0.890 165 T HN 0.363 nan 8.240 nan 0.000 0.480 166 A N 1.368 124.175 122.820 -0.021 0.000 2.275 166 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 166 A C 1.018 178.597 177.584 -0.008 0.000 1.201 166 A CA 0.262 52.308 52.037 0.015 0.000 0.843 166 A CB -0.779 18.297 19.000 0.125 0.000 0.873 166 A HN 0.518 nan 8.150 nan 0.000 0.492 167 N N -0.656 118.037 118.700 -0.012 0.000 2.727 167 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 167 N C -0.371 175.124 175.510 -0.025 0.000 1.040 167 N CA 1.527 54.587 53.050 0.017 0.000 0.712 167 N CB -1.268 37.249 38.487 0.050 0.000 0.912 167 N HN 0.832 nan 8.380 nan 0.000 0.545 168 K N -1.087 119.282 120.400 -0.050 0.000 2.533 168 K HA 0.664 4.984 4.320 -0.000 0.000 0.284 168 K C -1.140 175.371 176.600 -0.150 0.000 1.025 168 K CA -1.111 55.080 56.287 -0.161 0.000 0.900 168 K CB 1.093 33.392 32.500 -0.335 0.000 1.519 168 K HN -0.005 nan 8.250 nan 0.000 0.432 169 L N 1.169 122.254 121.223 -0.230 0.000 2.356 169 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 169 L C -1.341 175.457 176.870 -0.120 0.000 0.996 169 L CA -0.655 54.110 54.840 -0.126 0.000 0.822 169 L CB 1.031 42.949 42.059 -0.234 0.000 1.256 169 L HN 0.564 nan 8.230 nan 0.000 0.413 170 W N 1.456 122.804 121.300 0.080 0.000 2.578 170 W HA 0.612 5.272 4.660 -0.000 0.000 0.353 170 W C -0.070 176.527 176.519 0.130 0.000 1.088 170 W CA -0.379 57.055 57.345 0.148 0.000 1.235 170 W CB 1.897 31.578 29.460 0.368 0.000 1.362 170 W HN 0.217 nan 8.180 nan 0.000 0.592 171 T N 1.544 116.270 114.554 0.286 0.000 2.841 171 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 171 T C -1.343 173.308 174.700 -0.082 0.000 0.991 171 T CA -0.660 61.464 62.100 0.040 0.000 0.966 171 T CB 0.726 69.615 68.868 0.036 0.000 0.962 171 T HN 0.230 nan 8.240 nan 0.000 0.438 172 H N 0.563 119.548 119.070 -0.141 0.000 2.679 172 H HA 0.764 5.320 4.556 -0.000 0.000 0.367 172 H C 0.501 175.720 175.328 -0.181 0.000 1.162 172 H CA -0.522 55.428 56.048 -0.163 0.000 1.181 172 H CB 0.998 30.573 29.762 -0.311 0.000 1.693 172 H HN 0.680 nan 8.280 nan 0.000 0.538 173 R N 1.662 122.098 120.500 -0.107 0.000 2.346 173 R HA 0.413 4.753 4.340 -0.000 0.000 0.311 173 R C -0.350 175.771 176.300 -0.299 0.000 0.983 173 R CA -0.946 54.938 56.100 -0.359 0.000 0.880 173 R CB 0.423 30.571 30.300 -0.253 0.000 1.100 173 R HN 0.672 nan 8.270 nan 0.000 0.453 174 K N 3.779 123.965 120.400 -0.357 0.000 2.262 174 K HA 0.338 4.657 4.320 -0.000 0.000 0.282 174 K C -0.525 175.954 176.600 -0.203 0.000 1.066 174 K CA -0.249 55.920 56.287 -0.197 0.000 0.901 174 K CB 0.502 32.934 32.500 -0.114 0.000 1.089 174 K HN 0.600 nan 8.250 nan 0.000 0.476 175 L N 2.815 123.954 121.223 -0.139 0.000 2.476 175 L HA 0.106 4.446 4.340 -0.000 0.000 0.255 175 L C 1.739 178.542 176.870 -0.111 0.000 1.218 175 L CA -0.182 54.584 54.840 -0.122 0.000 0.819 175 L CB 0.596 42.601 42.059 -0.091 0.000 1.119 175 L HN 0.788 nan 8.230 nan 0.000 0.485 176 A N 0.549 123.307 122.820 -0.104 0.000 1.978 176 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 176 A C 2.302 179.833 177.584 -0.088 0.000 1.170 176 A CA 1.866 53.842 52.037 -0.102 0.000 0.636 176 A CB -0.770 18.179 19.000 -0.086 0.000 0.810 176 A HN 0.894 nan 8.150 nan 0.000 0.448 177 S N -1.946 113.711 115.700 -0.072 0.000 2.447 177 S HA 0.262 4.732 4.470 -0.000 0.000 0.233 177 S C 1.594 176.160 174.600 -0.056 0.000 1.006 177 S CA 1.474 59.638 58.200 -0.061 0.000 0.957 177 S CB -0.342 62.825 63.200 -0.055 0.000 0.773 177 S HN 1.915 nan 8.310 nan 0.000 0.507 178 G N 0.318 109.094 108.800 -0.041 0.000 2.238 178 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 178 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 178 G C -0.177 174.763 174.900 0.068 0.000 0.996 178 G CA -0.023 45.092 45.100 0.025 0.000 0.632 178 G HN 0.589 nan 8.290 nan 0.000 0.503 179 E N 0.478 120.669 120.200 -0.015 0.000 2.374 179 E HA 0.502 4.852 4.350 -0.000 0.000 0.260 179 E C 0.757 177.321 176.600 -0.060 0.000 1.101 179 E CA 0.047 56.424 56.400 -0.037 0.000 0.907 179 E CB 2.069 31.733 29.700 -0.060 0.000 1.014 179 E HN 0.783 nan 8.360 nan 0.000 0.427 180 V N -1.409 118.418 119.914 -0.145 0.000 3.193 180 V HA 0.625 4.745 4.120 -0.000 0.000 0.320 180 V C -0.410 175.593 176.094 -0.152 0.000 1.112 180 V CA -0.664 61.503 62.300 -0.222 0.000 1.026 180 V CB 1.740 33.250 31.823 -0.522 0.000 1.128 180 V HN 0.853 nan 8.190 nan 0.000 0.452 181 E N 1.038 121.189 120.200 -0.081 0.000 2.321 181 E HA 0.413 4.763 4.350 -0.000 0.000 0.281 181 E C -1.633 174.934 176.600 -0.055 0.000 0.910 181 E CA -0.905 55.473 56.400 -0.037 0.000 0.770 181 E CB 2.229 31.891 29.700 -0.064 0.000 1.225 181 E HN 0.953 nan 8.360 nan 0.000 0.417 182 L N 4.554 125.700 121.223 -0.127 0.000 2.485 182 L HA 0.102 4.441 4.340 -0.000 0.000 0.275 182 L C -0.284 176.458 176.870 -0.215 0.000 1.207 182 L CA 0.701 55.291 54.840 -0.418 0.000 0.855 182 L CB 1.368 43.290 42.059 -0.228 0.000 1.114 182 L HN 0.660 nan 8.230 nan 0.000 0.485 183 V N 3.322 123.105 119.914 -0.219 0.000 2.996 183 V HA 0.640 4.760 4.120 -0.000 0.000 0.235 183 V C 0.824 176.894 176.094 -0.039 0.000 1.205 183 V CA 0.725 62.988 62.300 -0.061 0.000 1.225 183 V CB 0.446 32.277 31.823 0.014 0.000 0.995 183 V HN 1.076 nan 8.190 nan 0.000 0.484 184 G N -0.265 108.514 108.800 -0.036 0.000 2.321 184 G HA2 0.507 4.466 3.960 -0.000 0.000 0.296 184 G HA3 0.507 4.466 3.960 -0.000 0.000 0.296 184 G C -1.231 173.654 174.900 -0.026 0.000 1.287 184 G CA 0.312 45.404 45.100 -0.013 0.000 0.846 184 G HN 0.731 nan 8.290 nan 0.000 0.508 185 S N -2.013 113.584 115.700 -0.173 0.000 2.596 185 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 185 S C -1.304 173.122 174.600 -0.290 0.000 1.155 185 S CA -0.529 57.446 58.200 -0.376 0.000 0.827 185 S CB 1.824 64.418 63.200 -1.010 0.000 1.130 185 S HN 1.710 nan 8.310 nan 0.000 0.467 186 V N 0.963 120.704 119.914 -0.289 0.000 2.841 186 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 186 V C -1.099 174.880 176.094 -0.192 0.000 1.090 186 V CA -0.927 61.265 62.300 -0.179 0.000 0.930 186 V CB 1.902 33.673 31.823 -0.088 0.000 1.014 186 V HN 0.958 nan 8.190 nan 0.000 0.425 187 D N 2.169 122.486 120.400 -0.138 0.000 2.339 187 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 187 D C 0.481 176.735 176.300 -0.077 0.000 1.115 187 D CA 0.185 54.117 54.000 -0.113 0.000 0.917 187 D CB 1.757 42.509 40.800 -0.079 0.000 1.192 187 D HN 0.876 nan 8.370 nan 0.000 0.428 188 A N 2.562 125.343 122.820 -0.064 0.000 2.448 188 A HA 0.231 4.550 4.320 -0.000 0.000 0.239 188 A C -1.278 176.248 177.584 -0.098 0.000 1.080 188 A CA -0.747 51.254 52.037 -0.060 0.000 0.779 188 A CB -0.125 18.859 19.000 -0.026 0.000 1.026 188 A HN 0.353 nan 8.150 nan 0.000 0.499 189 P HA -0.113 nan 4.420 nan 0.000 0.216 189 P C 0.177 177.420 177.300 -0.094 0.000 1.153 189 P CA 1.507 64.469 63.100 -0.231 0.000 0.858 189 P CB 0.218 31.594 31.700 -0.540 0.000 0.789 190 D N -3.113 117.240 120.400 -0.079 0.000 2.457 190 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 190 D C -2.072 174.221 176.300 -0.011 0.000 1.041 190 D CA -2.413 51.566 54.000 -0.036 0.000 0.861 190 D CB 2.067 42.844 40.800 -0.039 0.000 1.394 190 D HN -0.234 nan 8.370 nan 0.000 0.473 191 P HA 0.009 nan 4.420 nan 0.000 0.219 191 P C 1.016 178.361 177.300 0.075 0.000 1.146 191 P CA 0.812 63.941 63.100 0.048 0.000 0.808 191 P CB 0.243 31.967 31.700 0.040 0.000 0.779 192 G N -1.519 107.267 108.800 -0.023 0.000 3.141 192 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 192 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 192 G C 0.957 175.646 174.900 -0.352 0.000 1.170 192 G CA -0.043 44.949 45.100 -0.180 0.000 0.769 192 G HN 0.123 nan 8.290 nan 0.000 0.546 193 D N 1.067 121.380 120.400 -0.146 0.000 2.075 193 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 193 D C 0.243 176.517 176.300 -0.044 0.000 0.985 193 D CA 0.845 54.784 54.000 -0.102 0.000 0.834 193 D CB -0.267 40.513 40.800 -0.033 0.000 0.987 193 D HN 0.573 nan 8.370 nan 0.000 0.452 194 H N -0.474 118.604 119.070 0.014 0.000 3.194 194 H HA -0.082 4.474 4.556 -0.000 0.000 0.347 194 H C -2.455 172.895 175.328 0.037 0.000 1.106 194 H CA -0.929 55.141 56.048 0.036 0.000 1.110 194 H CB -1.268 28.527 29.762 0.057 0.000 1.586 194 H HN 0.165 nan 8.280 nan 0.000 0.391 195 P HA -0.019 nan 4.420 nan 0.000 0.264 195 P C 0.568 177.922 177.300 0.091 0.000 1.193 195 P CA 0.486 63.635 63.100 0.082 0.000 0.763 195 P CB 0.732 32.451 31.700 0.032 0.000 0.810 196 R N 2.560 123.110 120.500 0.083 0.000 2.412 196 R HA 0.179 4.519 4.340 -0.000 0.000 0.212 196 R C -0.420 175.956 176.300 0.127 0.000 0.878 196 R CA 0.140 56.280 56.100 0.066 0.000 1.022 196 R CB 0.664 30.955 30.300 -0.016 0.000 1.265 196 R HN 0.494 nan 8.270 nan 0.000 0.620 197 W N 0.874 122.086 121.300 -0.146 0.000 3.167 197 W HA 0.445 5.104 4.660 -0.001 0.000 0.324 197 W C -1.684 174.776 176.519 -0.098 0.000 1.230 197 W CA -0.606 56.632 57.345 -0.178 0.000 1.184 197 W CB 2.016 31.378 29.460 -0.163 0.000 1.414 197 W HN -0.227 nan 8.180 nan 0.000 0.551 198 V N 0.508 120.294 119.914 -0.212 0.000 2.808 198 V HA 0.919 5.038 4.120 -0.000 0.000 0.308 198 V C -0.667 175.428 176.094 0.003 0.000 1.099 198 V CA -0.874 61.393 62.300 -0.056 0.000 0.920 198 V CB 0.536 32.281 31.823 -0.130 0.000 1.014 198 V HN 0.757 nan 8.190 nan 0.000 0.425 202 P HA -0.144 nan 4.420 nan 0.000 0.218 202 P C 1.331 178.620 177.300 -0.018 0.000 1.146 202 P CA 2.362 65.349 63.100 -0.189 0.000 0.813 202 P CB 0.073 31.612 31.700 -0.268 0.000 0.778 203 T N -5.631 108.998 114.554 0.125 0.000 3.055 203 T HA 0.181 4.530 4.350 -0.000 0.000 0.265 203 T C 1.694 176.494 174.700 0.166 0.000 1.111 203 T CA 0.785 63.002 62.100 0.197 0.000 1.118 203 T CB -0.894 68.151 68.868 0.294 0.000 0.909 203 T HN 0.236 nan 8.240 nan 0.000 0.501 204 G N 1.626 110.535 108.800 0.181 0.000 2.176 204 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 204 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 204 G C 0.863 175.802 174.900 0.064 0.000 0.979 204 G CA 0.287 45.461 45.100 0.124 0.000 0.641 204 G HN 0.514 nan 8.290 nan 0.000 0.530 205 N N -0.683 118.074 118.700 0.096 0.000 2.376 205 N HA 0.145 4.885 4.740 -0.000 0.000 0.177 205 N C 0.295 175.640 175.510 -0.276 0.000 1.024 205 N CA 0.995 54.015 53.050 -0.050 0.000 0.893 205 N CB 0.027 38.551 38.487 0.063 0.000 0.980 205 N HN 0.560 nan 8.380 nan 0.000 0.439 206 Y N -0.534 119.691 120.300 -0.125 0.000 2.545 206 Y HA 0.562 5.111 4.550 -0.000 0.000 0.348 206 Y C -0.413 175.200 175.900 -0.477 0.000 1.002 206 Y CA -0.993 56.941 58.100 -0.277 0.000 1.039 206 Y CB 2.284 40.568 38.460 -0.292 0.000 1.271 206 Y HN -0.239 nan 8.280 nan 0.000 0.467 207 L N 2.303 123.262 121.223 -0.440 0.000 2.422 207 L HA 0.670 5.010 4.340 -0.000 0.000 0.264 207 L C -2.126 174.406 176.870 -0.563 0.000 0.984 207 L CA -0.703 53.805 54.840 -0.553 0.000 0.819 207 L CB 1.950 43.740 42.059 -0.449 0.000 1.330 207 L HN 0.661 nan 8.230 nan 0.000 0.410 208 Y N 3.160 123.519 120.300 0.099 0.000 2.341 208 Y HA 0.747 5.296 4.550 -0.002 0.000 0.338 208 Y C 0.186 176.146 175.900 0.100 0.000 0.965 208 Y CA -0.798 57.376 58.100 0.123 0.000 1.108 208 Y CB 1.995 40.486 38.460 0.053 0.000 1.180 208 Y HN 0.639 nan 8.280 nan 0.000 0.458 209 A N 4.903 127.881 122.820 0.263 0.000 2.287 209 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 209 A C -0.881 176.802 177.584 0.165 0.000 1.220 209 A CA -0.647 51.482 52.037 0.154 0.000 0.835 209 A CB 0.608 19.641 19.000 0.055 0.000 1.180 209 A HN 0.934 nan 8.150 nan 0.000 0.500 213 A N 0.935 123.741 122.820 -0.024 0.000 2.016 213 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 213 A C 2.017 179.533 177.584 -0.113 0.000 1.162 213 A CA 1.533 53.501 52.037 -0.116 0.000 0.662 213 A CB -0.510 18.256 19.000 -0.389 0.000 0.812 213 A HN 0.331 nan 8.150 nan 0.000 0.450 214 G N -0.712 108.023 108.800 -0.108 0.000 2.572 214 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 214 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 214 G C 0.512 175.394 174.900 -0.031 0.000 1.133 214 G CA 0.349 45.405 45.100 -0.072 0.000 0.791 214 G HN 0.470 nan 8.290 nan 0.000 0.538 215 N N 0.039 118.733 118.700 -0.011 0.000 2.688 215 N HA -0.155 4.585 4.740 -0.000 0.000 0.258 215 N C 0.110 175.622 175.510 0.004 0.000 1.016 215 N CA 1.615 54.666 53.050 0.000 0.000 0.747 215 N CB -0.763 37.717 38.487 -0.012 0.000 0.895 215 N HN 0.869 nan 8.380 nan 0.000 0.543 216 R N -1.613 118.901 120.500 0.025 0.000 2.712 216 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 216 R C -1.297 175.045 176.300 0.070 0.000 1.032 216 R CA -0.984 55.147 56.100 0.051 0.000 0.874 216 R CB 0.959 31.277 30.300 0.029 0.000 1.256 216 R HN -0.072 nan 8.270 nan 0.000 0.468 217 I N 1.518 122.144 120.570 0.094 0.000 2.354 217 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 217 I C -0.358 175.850 176.117 0.153 0.000 0.989 217 I CA -0.826 60.525 61.300 0.084 0.000 1.188 217 I CB 1.540 39.492 38.000 -0.080 0.000 1.342 217 I HN 0.621 nan 8.210 nan 0.000 0.457 218 C N 5.226 124.639 119.300 0.189 0.000 2.329 218 C HA 0.318 4.778 4.460 -0.000 0.000 0.329 218 C C 0.635 175.817 174.990 0.320 0.000 1.275 218 C CA -0.700 58.460 59.018 0.236 0.000 1.726 218 C CB 1.246 29.018 27.740 0.054 0.000 2.291 218 C HN 0.709 nan 8.230 nan 0.000 0.514 219 E N 1.582 121.954 120.200 0.287 0.000 2.259 219 E HA 0.382 4.732 4.350 -0.000 0.000 0.281 219 E C -1.650 174.966 176.600 0.027 0.000 1.027 219 E CA -0.151 56.407 56.400 0.263 0.000 0.838 219 E CB 0.632 30.493 29.700 0.269 0.000 1.066 219 E HN 0.657 nan 8.360 nan 0.000 0.401 220 Y N 2.103 122.472 120.300 0.115 0.000 2.391 220 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 220 Y C -0.289 175.495 175.900 -0.194 0.000 0.965 220 Y CA -0.788 57.298 58.100 -0.024 0.000 1.067 220 Y CB 1.972 40.372 38.460 -0.101 0.000 1.199 220 Y HN 0.300 nan 8.280 nan 0.000 0.450 221 V N 5.393 125.179 119.914 -0.213 0.000 2.481 221 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 221 V C -0.296 175.588 176.094 -0.350 0.000 1.042 221 V CA -0.683 61.248 62.300 -0.616 0.000 0.928 221 V CB 0.822 32.280 31.823 -0.609 0.000 0.986 221 V HN 0.679 nan 8.190 nan 0.000 0.462 222 I N 5.811 126.151 120.570 -0.383 0.000 2.337 222 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 222 I C 0.143 176.120 176.117 -0.233 0.000 1.046 222 I CA -0.204 60.944 61.300 -0.253 0.000 1.324 222 I CB 0.898 38.766 38.000 -0.221 0.000 1.409 222 I HN 0.608 nan 8.210 nan 0.000 0.494 223 D N 10.411 130.695 120.400 -0.194 0.000 2.346 223 D HA 0.052 4.692 4.640 -0.000 0.000 0.260 223 D C -1.263 174.865 176.300 -0.286 0.000 1.252 223 D CA -2.049 51.832 54.000 -0.200 0.000 0.895 223 D CB 1.260 41.968 40.800 -0.153 0.000 1.097 223 D HN 0.294 nan 8.370 nan 0.000 0.489 224 P HA -0.131 nan 4.420 nan 0.000 0.222 224 P C 0.954 177.981 177.300 -0.455 0.000 1.147 224 P CA 0.687 63.554 63.100 -0.388 0.000 0.790 224 P CB 0.278 31.847 31.700 -0.218 0.000 0.780 225 A N 0.653 123.301 122.820 -0.287 0.000 1.898 225 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 225 A C 2.183 179.638 177.584 -0.216 0.000 1.181 225 A CA 2.567 54.482 52.037 -0.204 0.000 0.620 225 A CB -1.523 17.402 19.000 -0.125 0.000 0.819 225 A HN 0.393 nan 8.150 nan 0.000 0.442 226 T N -5.706 108.706 114.554 -0.236 0.000 2.985 226 T HA 0.333 4.683 4.350 -0.000 0.000 0.254 226 T C 0.480 175.084 174.700 -0.161 0.000 1.021 226 T CA 0.464 62.479 62.100 -0.142 0.000 0.957 226 T CB -0.071 68.749 68.868 -0.081 0.000 1.047 226 T HN 0.549 nan 8.240 nan 0.000 0.511 230 V N 2.521 122.542 119.914 0.178 0.000 2.487 230 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 230 V C -0.433 175.676 176.094 0.026 0.000 1.028 230 V CA -0.734 61.638 62.300 0.119 0.000 0.860 230 V CB 1.719 33.524 31.823 -0.030 0.000 0.991 230 V HN 0.675 nan 8.190 nan 0.000 0.427 231 Y N 3.930 124.029 120.300 -0.335 0.000 2.526 231 Y HA 0.164 4.714 4.550 0.001 0.000 0.330 231 Y C 1.655 177.177 175.900 -0.629 0.000 1.156 231 Y CA 0.387 57.979 58.100 -0.847 0.000 1.419 231 Y CB 1.429 39.414 38.460 -0.790 0.000 1.250 231 Y HN 0.839 nan 8.280 nan 0.000 0.540 232 T N 1.012 115.049 114.554 -0.862 0.000 3.081 232 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 232 T C 0.347 174.474 174.700 -0.955 0.000 1.100 232 T CA 0.989 62.644 62.100 -0.741 0.000 1.038 232 T CB -0.311 68.237 68.868 -0.534 0.000 0.962 232 T HN 0.915 nan 8.240 nan 0.000 0.516 233 H N -0.311 117.758 119.070 -1.668 0.000 3.270 233 H HA -0.125 4.430 4.556 -0.001 0.000 0.215 233 H C -0.544 174.435 175.328 -0.582 0.000 1.133 233 H CA 0.940 56.219 56.048 -1.281 0.000 1.150 233 H CB -2.347 27.064 29.762 -0.585 0.000 1.166 233 H HN 0.697 nan 8.280 nan 0.000 0.315 234 H N 0.699 119.473 119.070 -0.493 0.000 2.488 234 H HA 0.512 5.067 4.556 -0.001 0.000 0.322 234 H C 0.385 175.612 175.328 -0.168 0.000 1.078 234 H CA 0.102 55.989 56.048 -0.269 0.000 1.260 234 H CB 1.567 31.252 29.762 -0.129 0.000 1.425 234 H HN 0.323 nan 8.280 nan 0.000 0.471 235 S N 2.926 118.482 115.700 -0.241 0.000 2.588 235 S HA 0.658 5.127 4.470 -0.000 0.000 0.275 235 S C -1.370 172.826 174.600 -0.673 0.000 1.130 235 S CA -0.892 57.197 58.200 -0.185 0.000 0.855 235 S CB 1.649 64.857 63.200 0.012 0.000 1.116 235 S HN 0.355 nan 8.310 nan 0.000 0.472 236 F N 1.263 121.217 119.950 0.008 0.000 2.565 236 F HA 0.649 5.175 4.527 -0.001 0.000 0.313 236 F C -2.450 173.388 175.800 0.063 0.000 1.091 236 F CA -2.066 55.965 58.000 0.052 0.000 0.915 236 F CB 2.404 41.471 39.000 0.112 0.000 1.208 236 F HN 0.398 nan 8.300 nan 0.000 0.453 237 P HA 0.123 nan 4.420 nan 0.000 0.275 237 P C -0.247 177.112 177.300 0.097 0.000 1.227 237 P CA -0.200 62.947 63.100 0.080 0.000 0.781 237 P CB 1.835 33.535 31.700 0.000 0.000 0.906 238 L N 2.612 123.847 121.223 0.020 0.000 2.766 238 L HA 0.363 4.703 4.340 -0.000 0.000 0.242 238 L C 0.817 177.608 176.870 -0.131 0.000 1.136 238 L CA 0.135 54.981 54.840 0.010 0.000 0.933 238 L CB -0.520 41.568 42.059 0.048 0.000 1.241 238 L HN 0.434 nan 8.230 nan 0.000 0.522 239 I N -4.894 115.512 120.570 -0.273 0.000 2.865 239 I HA 0.564 4.734 4.170 -0.000 0.000 0.302 239 I C -2.658 173.128 176.117 -0.551 0.000 1.140 239 I CA -2.337 58.582 61.300 -0.635 0.000 1.021 239 I CB 2.067 39.667 38.000 -0.668 0.000 1.233 239 I HN -0.227 nan 8.210 nan 0.000 0.427 240 P HA 0.204 nan 4.420 nan 0.000 0.264 240 P C -2.493 174.657 177.300 -0.250 0.000 1.193 240 P CA -0.434 62.429 63.100 -0.394 0.000 0.763 240 P CB -0.211 31.270 31.700 -0.366 0.000 0.810 241 P HA 0.040 nan 4.420 nan 0.000 0.263 241 P C 1.054 178.305 177.300 -0.082 0.000 1.195 241 P CA 1.346 64.386 63.100 -0.100 0.000 0.762 241 P CB 0.151 31.811 31.700 -0.067 0.000 0.799 242 G N 3.331 112.091 108.800 -0.067 0.000 2.205 242 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 242 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 242 G C 0.357 175.237 174.900 -0.034 0.000 0.980 242 G CA -0.228 44.848 45.100 -0.040 0.000 0.632 242 G HN 0.612 nan 8.290 nan 0.000 0.533 243 I N 2.690 123.219 120.570 -0.069 0.000 2.775 243 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 243 I C -1.456 174.682 176.117 0.035 0.000 1.203 243 I CA -1.519 59.757 61.300 -0.039 0.000 1.433 243 I CB 0.757 38.668 38.000 -0.148 0.000 1.354 243 I HN -0.050 nan 8.210 nan 0.000 0.579 244 P HA 0.032 nan 4.420 nan 0.000 0.262 244 P C -0.964 176.452 177.300 0.193 0.000 1.199 244 P CA 0.253 63.416 63.100 0.105 0.000 0.763 244 P CB 0.291 32.047 31.700 0.094 0.000 0.790 245 D N 0.878 121.373 120.400 0.158 0.000 2.673 245 D HA 0.095 4.735 4.640 -0.000 0.000 0.278 245 D C 0.187 176.548 176.300 0.101 0.000 1.393 245 D CA -0.313 53.817 54.000 0.218 0.000 0.805 245 D CB -0.211 40.758 40.800 0.281 0.000 1.110 245 D HN 0.199 nan 8.370 nan 0.000 0.476 246 R N 0.939 121.475 120.500 0.060 0.000 2.358 246 R HA 0.317 4.657 4.340 -0.000 0.000 0.309 246 R C -0.450 175.861 176.300 0.018 0.000 1.026 246 R CA -0.736 55.384 56.100 0.034 0.000 0.909 246 R CB -0.010 30.309 30.300 0.032 0.000 1.153 246 R HN 0.155 nan 8.270 nan 0.000 0.515 247 D N 4.675 125.077 120.400 0.004 0.000 2.479 247 D HA -0.016 4.623 4.640 -0.000 0.000 0.257 247 D C -1.367 174.940 176.300 0.012 0.000 1.230 247 D CA -1.193 52.807 54.000 0.001 0.000 0.912 247 D CB 1.515 42.313 40.800 -0.002 0.000 1.130 247 D HN 0.332 nan 8.370 nan 0.000 0.515 248 P HA 0.021 nan 4.420 nan 0.000 0.242 248 P C 0.350 177.659 177.300 0.016 0.000 1.197 248 P CA 0.678 63.788 63.100 0.016 0.000 0.765 248 P CB 0.167 31.877 31.700 0.017 0.000 0.936 249 E N -1.140 119.070 120.200 0.016 0.000 2.569 249 E HA 0.295 4.645 4.350 -0.000 0.000 0.205 249 E C 0.942 177.554 176.600 0.020 0.000 1.006 249 E CA 0.326 56.737 56.400 0.017 0.000 0.985 249 E CB -0.595 29.115 29.700 0.017 0.000 1.060 249 E HN 0.137 nan 8.360 nan 0.000 0.460 250 T N -3.109 111.458 114.554 0.021 0.000 3.312 250 T HA 0.345 4.695 4.350 -0.000 0.000 0.266 250 T C 1.868 176.583 174.700 0.026 0.000 0.849 250 T CA 0.576 62.691 62.100 0.025 0.000 0.897 250 T CB 0.426 69.309 68.868 0.026 0.000 1.251 250 T HN 1.311 nan 8.240 nan 0.000 0.564 251 G N 2.062 110.877 108.800 0.024 0.000 2.245 251 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 251 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 251 G C 0.356 175.273 174.900 0.029 0.000 0.985 251 G CA 1.259 46.374 45.100 0.025 0.000 0.625 251 G HN 1.001 nan 8.290 nan 0.000 0.536 252 K N 0.748 121.167 120.400 0.032 0.000 2.138 252 K HA 0.764 5.084 4.320 -0.000 0.000 0.251 252 K C 1.161 177.777 176.600 0.027 0.000 1.015 252 K CA 0.541 56.852 56.287 0.039 0.000 0.917 252 K CB 0.022 32.552 32.500 0.049 0.000 1.021 252 K HN 1.697 nan 8.250 nan 0.000 0.485 253 G N -0.544 108.275 108.800 0.030 0.000 2.606 253 G HA2 0.423 4.383 3.960 -0.000 0.000 0.252 253 G HA3 0.423 4.383 3.960 -0.000 0.000 0.252 253 G C 0.690 175.576 174.900 -0.022 0.000 1.206 253 G CA -0.468 44.647 45.100 0.025 0.000 0.861 253 G HN 0.570 nan 8.290 nan 0.000 0.561 254 L N -0.470 120.708 121.223 -0.075 0.000 2.554 254 L HA 0.276 4.616 4.340 -0.000 0.000 0.225 254 L C -0.241 176.285 176.870 -0.573 0.000 1.104 254 L CA 0.149 54.797 54.840 -0.319 0.000 0.866 254 L CB -0.047 41.757 42.059 -0.425 0.000 1.047 254 L HN 0.406 nan 8.230 nan 0.000 0.468 255 Y N -0.678 119.628 120.300 0.011 0.000 2.499 255 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 255 Y C -0.134 175.765 175.900 -0.001 0.000 0.987 255 Y CA -0.983 57.123 58.100 0.010 0.000 1.044 255 Y CB 1.564 40.041 38.460 0.028 0.000 1.245 255 Y HN -0.196 nan 8.280 nan 0.000 0.461 256 R N 1.654 122.235 120.500 0.135 0.000 2.500 256 R HA 0.659 4.999 4.340 -0.000 0.000 0.299 256 R C -0.852 175.471 176.300 0.038 0.000 1.038 256 R CA -0.872 55.266 56.100 0.064 0.000 0.903 256 R CB 1.750 32.064 30.300 0.023 0.000 1.177 256 R HN 0.808 nan 8.270 nan 0.000 0.455 257 A N 1.886 124.725 122.820 0.031 0.000 2.483 257 A HA -0.012 4.307 4.320 -0.000 0.000 0.238 257 A C 0.205 177.752 177.584 -0.062 0.000 1.070 257 A CA 0.245 52.283 52.037 0.002 0.000 0.770 257 A CB 0.337 19.344 19.000 0.012 0.000 1.008 257 A HN 0.835 nan 8.150 nan 0.000 0.497 258 D N 0.086 120.422 120.400 -0.107 0.000 2.928 258 D HA 0.341 4.980 4.640 -0.000 0.000 0.265 258 D C -0.166 175.904 176.300 -0.383 0.000 1.542 258 D CA 0.692 54.562 54.000 -0.216 0.000 1.133 258 D CB 0.375 41.057 40.800 -0.196 0.000 1.057 258 D HN 0.347 nan 8.370 nan 0.000 0.331 259 V N -0.184 119.462 119.914 -0.448 0.000 3.007 259 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 259 V C -0.928 174.919 176.094 -0.412 0.000 1.120 259 V CA -0.776 61.020 62.300 -0.841 0.000 0.980 259 V CB 1.885 33.087 31.823 -1.035 0.000 1.033 259 V HN 0.688 nan 8.190 nan 0.000 0.429 260 C N 2.333 121.437 119.300 -0.328 0.000 2.626 260 C HA 1.037 5.497 4.460 -0.000 0.000 0.310 260 C C -0.306 174.797 174.990 0.188 0.000 1.191 260 C CA -0.619 58.417 59.018 0.030 0.000 1.517 260 C CB 0.449 28.259 27.740 0.116 0.000 2.102 260 C HN 1.482 nan 8.230 nan 0.000 0.479 261 A N 2.780 125.701 122.820 0.167 0.000 2.517 261 A HA 0.748 5.068 4.320 -0.000 0.000 0.297 261 A C -1.352 176.298 177.584 0.110 0.000 1.050 261 A CA -0.440 51.729 52.037 0.220 0.000 0.694 261 A CB 0.703 19.868 19.000 0.274 0.000 1.277 261 A HN 0.911 nan 8.150 nan 0.000 0.400 262 L N 1.685 122.972 121.223 0.106 0.000 2.418 262 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 262 L C 1.502 178.386 176.870 0.024 0.000 1.143 262 L CA 0.411 55.258 54.840 0.011 0.000 0.809 262 L CB 1.232 43.314 42.059 0.039 0.000 1.124 262 L HN 0.916 nan 8.230 nan 0.000 0.456 263 T N -1.521 113.011 114.554 -0.037 0.000 2.788 263 T HA 0.143 4.492 4.350 -0.000 0.000 0.280 263 T C 1.127 175.887 174.700 0.099 0.000 0.984 263 T CA -0.239 61.889 62.100 0.046 0.000 0.972 263 T CB 0.205 69.103 68.868 0.049 0.000 1.039 263 T HN 0.403 nan 8.240 nan 0.000 0.530 264 F N 1.748 121.700 119.950 0.003 0.000 2.087 264 F HA -0.190 4.338 4.527 0.001 0.000 0.299 264 F C 2.589 178.407 175.800 0.030 0.000 1.100 264 F CA 2.550 60.551 58.000 0.003 0.000 1.226 264 F CB -1.087 37.918 39.000 0.007 0.000 0.983 264 F HN 0.695 nan 8.300 nan 0.000 0.479 265 S N -0.598 114.938 115.700 -0.274 0.000 2.453 265 S HA 0.153 4.623 4.470 -0.000 0.000 0.231 265 S C 1.963 176.405 174.600 -0.263 0.000 1.005 265 S CA 0.818 58.786 58.200 -0.387 0.000 0.949 265 S CB -0.765 62.373 63.200 -0.103 0.000 0.774 265 S HN 1.227 nan 8.310 nan 0.000 0.510 266 G N 1.363 110.061 108.800 -0.171 0.000 2.176 266 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 266 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 266 G C 0.794 175.601 174.900 -0.156 0.000 0.979 266 G CA 0.512 45.511 45.100 -0.169 0.000 0.641 266 G HN 0.548 nan 8.290 nan 0.000 0.530 267 K N -1.134 119.130 120.400 -0.227 0.000 2.305 267 K HA 0.235 4.555 4.320 -0.000 0.000 0.199 267 K C 0.596 176.759 176.600 -0.728 0.000 1.047 267 K CA 0.802 56.802 56.287 -0.478 0.000 0.976 267 K CB 0.177 32.266 32.500 -0.686 0.000 0.765 267 K HN 0.556 nan 8.250 nan 0.000 0.474 271 A N 1.316 124.223 122.820 0.145 0.000 2.587 271 A HA 0.954 5.274 4.320 -0.000 0.000 0.293 271 A C -1.093 176.508 177.584 0.028 0.000 1.087 271 A CA -0.235 51.852 52.037 0.083 0.000 0.692 271 A CB 2.028 21.121 19.000 0.155 0.000 1.291 271 A HN 1.201 nan 8.150 nan 0.000 0.407 272 S N -0.361 115.330 115.700 -0.015 0.000 2.638 272 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 272 S C -0.535 174.058 174.600 -0.012 0.000 1.157 272 S CA 0.093 58.284 58.200 -0.016 0.000 0.826 272 S CB 1.461 64.626 63.200 -0.058 0.000 1.139 272 S HN 2.284 nan 8.310 nan 0.000 0.474 273 S N -0.017 115.700 115.700 0.027 0.000 2.579 273 S HA 0.828 5.297 4.470 -0.000 0.000 0.272 273 S C -1.055 173.584 174.600 0.065 0.000 1.141 273 S CA -1.171 57.058 58.200 0.049 0.000 0.843 273 S CB 1.646 64.908 63.200 0.103 0.000 1.122 273 S HN 1.157 nan 8.310 nan 0.000 0.468 274 R N 0.619 121.150 120.500 0.052 0.000 2.892 274 R HA 0.875 5.215 4.340 -0.000 0.000 0.265 274 R C -0.613 175.735 176.300 0.079 0.000 1.025 274 R CA -1.016 55.090 56.100 0.010 0.000 0.982 274 R CB 1.459 31.692 30.300 -0.110 0.000 1.185 274 R HN 0.822 nan 8.270 nan 0.000 0.484 275 A N 0.999 123.811 122.820 -0.013 0.000 2.295 275 A HA 0.307 4.627 4.320 -0.000 0.000 0.318 275 A C 0.005 177.431 177.584 -0.264 0.000 1.134 275 A CA -0.907 51.034 52.037 -0.159 0.000 0.827 275 A CB 0.709 19.636 19.000 -0.121 0.000 1.136 275 A HN 0.830 nan 8.150 nan 0.000 0.493 276 N N 0.314 118.835 118.700 -0.300 0.000 2.398 276 N HA 0.063 4.802 4.740 -0.000 0.000 0.188 276 N C -0.488 174.918 175.510 -0.172 0.000 1.122 276 N CA 0.723 53.640 53.050 -0.222 0.000 0.866 276 N CB 0.225 38.621 38.487 -0.152 0.000 0.970 276 N HN 0.553 nan 8.380 nan 0.000 0.462 277 K N -0.412 119.882 120.400 -0.175 0.000 2.378 277 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 277 K C -0.026 176.557 176.600 -0.029 0.000 0.931 277 K CA -0.646 55.628 56.287 -0.021 0.000 0.794 277 K CB 1.415 33.912 32.500 -0.006 0.000 1.181 277 K HN -0.244 nan 8.250 nan 0.000 0.425 278 F N 1.824 121.739 119.950 -0.058 0.000 2.250 278 F HA -0.185 4.342 4.527 0.000 0.000 0.301 278 F C 2.305 178.090 175.800 -0.024 0.000 1.077 278 F CA 1.152 59.128 58.000 -0.041 0.000 1.348 278 F CB -0.021 38.963 39.000 -0.027 0.000 1.040 278 F HN 0.625 nan 8.300 nan 0.000 0.509 279 E N 0.813 121.104 120.200 0.151 0.000 2.502 279 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 279 E C 0.346 176.976 176.600 0.049 0.000 1.062 279 E CA 0.404 56.856 56.400 0.087 0.000 0.867 279 E CB -0.311 29.432 29.700 0.072 0.000 0.888 279 E HN 0.331 nan 8.360 nan 0.000 0.510 280 L N 1.486 122.723 121.223 0.023 0.000 2.344 280 L HA 0.311 4.650 4.340 -0.000 0.000 0.272 280 L C 0.386 177.258 176.870 0.004 0.000 1.035 280 L CA -0.892 53.968 54.840 0.035 0.000 0.807 280 L CB 1.450 43.519 42.059 0.017 0.000 1.237 280 L HN -0.114 nan 8.230 nan 0.000 0.442 281 Q N 0.330 120.134 119.800 0.007 0.000 2.259 281 Q HA 0.413 4.753 4.340 -0.000 0.000 0.246 281 Q C 0.219 176.091 176.000 -0.213 0.000 0.920 281 Q CA -0.362 55.351 55.803 -0.150 0.000 0.895 281 Q CB 1.666 30.243 28.738 -0.268 0.000 1.220 281 Q HN 0.777 nan 8.270 nan 0.000 0.439 282 G N 0.652 109.289 108.800 -0.273 0.000 2.532 282 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 282 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 282 G C -1.286 173.267 174.900 -0.579 0.000 1.349 282 G CA -0.149 44.836 45.100 -0.192 0.000 1.038 282 G HN 0.480 nan 8.290 nan 0.000 0.518 283 Y N -1.866 118.423 120.300 -0.018 0.000 2.588 283 Y HA 0.617 5.167 4.550 -0.000 0.000 0.343 283 Y C -0.260 175.617 175.900 -0.038 0.000 1.065 283 Y CA -0.826 57.254 58.100 -0.033 0.000 1.038 283 Y CB 2.509 40.936 38.460 -0.055 0.000 1.297 283 Y HN 0.462 nan 8.280 nan 0.000 0.467 284 I N 1.591 122.241 120.570 0.134 0.000 2.582 284 I HA 0.871 5.041 4.170 -0.000 0.000 0.292 284 I C -1.397 174.792 176.117 0.120 0.000 1.066 284 I CA -0.573 60.775 61.300 0.081 0.000 1.053 284 I CB 1.298 39.288 38.000 -0.017 0.000 1.241 284 I HN 0.762 nan 8.210 nan 0.000 0.421 285 A N 4.596 127.342 122.820 -0.123 0.000 2.469 285 A HA 0.941 5.261 4.320 -0.000 0.000 0.299 285 A C -0.764 176.177 177.584 -1.071 0.000 1.098 285 A CA -0.488 51.150 52.037 -0.666 0.000 0.737 285 A CB 1.781 20.521 19.000 -0.433 0.000 1.312 285 A HN 0.829 nan 8.150 nan 0.000 0.414 286 G N -0.300 107.296 108.800 -2.007 0.000 2.591 286 G HA2 0.690 4.649 3.960 -0.000 0.000 0.306 286 G HA3 0.690 4.649 3.960 -0.000 0.000 0.306 286 G C -1.408 172.701 174.900 -1.319 0.000 1.334 286 G CA -0.418 43.862 45.100 -1.367 0.000 0.981 286 G HN 0.438 nan 8.290 nan 0.000 0.491 287 F N -0.078 119.604 119.950 -0.447 0.000 2.588 287 F HA 0.610 5.135 4.527 -0.002 0.000 0.314 287 F C 0.252 175.928 175.800 -0.207 0.000 1.069 287 F CA -0.963 56.813 58.000 -0.373 0.000 0.931 287 F CB 3.009 41.700 39.000 -0.516 0.000 1.260 287 F HN 0.313 nan 8.300 nan 0.000 0.465 288 K N 2.570 122.970 120.400 -0.000 0.000 2.206 288 K HA 0.713 5.033 4.320 -0.000 0.000 0.264 288 K C -1.610 174.880 176.600 -0.185 0.000 0.967 288 K CA -0.480 55.764 56.287 -0.071 0.000 0.844 288 K CB 1.047 33.544 32.500 -0.006 0.000 1.099 288 K HN 0.640 nan 8.250 nan 0.000 0.441 289 L N 4.535 125.607 121.223 -0.251 0.000 2.307 289 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 289 L C 0.378 177.139 176.870 -0.181 0.000 1.023 289 L CA -1.021 53.691 54.840 -0.212 0.000 0.810 289 L CB 1.604 43.578 42.059 -0.141 0.000 1.231 289 L HN 0.577 nan 8.230 nan 0.000 0.423 290 R N 1.062 121.450 120.500 -0.187 0.000 2.738 290 R HA 0.025 4.365 4.340 -0.000 0.000 0.268 290 R C 0.364 176.589 176.300 -0.126 0.000 1.062 290 R CA -0.635 55.376 56.100 -0.148 0.000 1.158 290 R CB 0.725 30.938 30.300 -0.145 0.000 1.046 290 R HN 0.579 nan 8.270 nan 0.000 0.493 291 D N 0.645 121.006 120.400 -0.065 0.000 2.178 291 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 291 D C 1.715 178.015 176.300 0.000 0.000 0.980 291 D CA 1.312 55.315 54.000 0.005 0.000 0.842 291 D CB -0.266 40.539 40.800 0.009 0.000 0.948 291 D HN 0.636 nan 8.370 nan 0.000 0.472 292 C N -1.409 117.847 119.300 -0.074 0.000 2.500 292 C HA 0.524 4.984 4.460 -0.000 0.000 0.273 292 C C 1.950 176.821 174.990 -0.198 0.000 1.428 292 C CA 0.234 59.224 59.018 -0.046 0.000 1.766 292 C CB -0.391 27.357 27.740 0.012 0.000 1.817 292 C HN 0.412 nan 8.230 nan 0.000 0.543 293 G N 0.848 109.283 108.800 -0.608 0.000 2.278 293 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.210 293 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.210 293 G C 0.295 174.599 174.900 -0.994 0.000 1.000 293 G CA 0.237 44.694 45.100 -1.072 0.000 0.635 293 G HN 1.124 nan 8.290 nan 0.000 0.495 294 S N 0.513 115.527 115.700 -1.144 0.000 2.584 294 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 294 S C 0.470 174.835 174.600 -0.391 0.000 1.346 294 S CA -0.342 57.290 58.200 -0.946 0.000 1.018 294 S CB 1.253 64.119 63.200 -0.558 0.000 0.899 294 S HN 0.589 nan 8.310 nan 0.000 0.542 295 I N 1.808 122.248 120.570 -0.217 0.000 2.379 295 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 295 I C 1.634 177.656 176.117 -0.158 0.000 1.063 295 I CA -0.117 61.040 61.300 -0.238 0.000 1.351 295 I CB 0.723 38.506 38.000 -0.361 0.000 1.410 295 I HN 0.928 nan 8.210 nan 0.000 0.505 296 E N 7.315 127.417 120.200 -0.163 0.000 2.028 296 E HA -0.105 4.244 4.350 -0.000 0.000 0.190 296 E C 0.086 176.648 176.600 -0.064 0.000 0.984 296 E CA 1.138 57.480 56.400 -0.098 0.000 0.800 296 E CB 0.459 30.102 29.700 -0.094 0.000 0.758 296 E HN 0.701 nan 8.360 nan 0.000 0.448 297 K N -0.689 119.647 120.400 -0.106 0.000 2.607 297 K HA 0.205 4.524 4.320 -0.000 0.000 0.287 297 K C -1.339 175.189 176.600 -0.120 0.000 0.996 297 K CA -0.889 55.362 56.287 -0.061 0.000 0.876 297 K CB 0.864 33.356 32.500 -0.013 0.000 1.496 297 K HN -0.088 nan 8.250 nan 0.000 0.415 298 Q N 1.604 121.357 119.800 -0.078 0.000 2.296 298 Q HA 0.264 4.604 4.340 -0.000 0.000 0.257 298 Q C -0.145 175.711 176.000 -0.239 0.000 0.942 298 Q CA -0.451 55.195 55.803 -0.262 0.000 0.939 298 Q CB 1.003 29.688 28.738 -0.089 0.000 1.198 298 Q HN 0.759 nan 8.270 nan 0.000 0.429 299 L N 4.450 125.475 121.223 -0.330 0.000 2.209 299 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 299 L C 0.099 176.982 176.870 0.022 0.000 1.094 299 L CA 0.305 55.091 54.840 -0.090 0.000 0.790 299 L CB -0.024 42.094 42.059 0.098 0.000 0.932 299 L HN 0.649 nan 8.230 nan 0.000 0.447 300 F N -1.858 117.966 119.950 -0.209 0.000 2.744 300 F HA 0.644 5.170 4.527 -0.001 0.000 0.311 300 F C -1.688 174.018 175.800 -0.155 0.000 1.144 300 F CA -1.695 56.232 58.000 -0.122 0.000 0.938 300 F CB 1.371 40.353 39.000 -0.031 0.000 1.292 300 F HN -0.317 nan 8.300 nan 0.000 0.444 301 L N 2.445 123.782 121.223 0.189 0.000 2.555 301 L HA 0.763 5.103 4.340 -0.000 0.000 0.264 301 L C -1.519 175.516 176.870 0.274 0.000 0.972 301 L CA 0.000 54.913 54.840 0.121 0.000 0.876 301 L CB 1.673 43.725 42.059 -0.012 0.000 1.216 301 L HN 0.805 nan 8.230 nan 0.000 0.415 302 S N 4.639 120.555 115.700 0.360 0.000 2.570 302 S HA 0.767 5.237 4.470 -0.000 0.000 0.286 302 S C -2.795 171.904 174.600 0.166 0.000 1.099 302 S CA -1.208 57.144 58.200 0.253 0.000 0.913 302 S CB 2.167 65.446 63.200 0.131 0.000 1.085 302 S HN 0.392 nan 8.310 nan 0.000 0.480 303 P HA 0.217 nan 4.420 nan 0.000 0.271 303 P C -0.266 176.897 177.300 -0.229 0.000 1.216 303 P CA -0.214 62.681 63.100 -0.342 0.000 0.776 303 P CB 0.328 31.901 31.700 -0.213 0.000 0.881 304 T N 0.193 114.575 114.554 -0.288 0.000 2.927 304 T HA 0.360 4.710 4.350 -0.000 0.000 0.281 304 T C -1.891 172.725 174.700 -0.140 0.000 0.998 304 T CA -1.991 60.005 62.100 -0.174 0.000 1.019 304 T CB 0.446 69.217 68.868 -0.162 0.000 1.061 304 T HN 0.121 nan 8.240 nan 0.000 0.518 305 P HA 0.009 nan 4.420 nan 0.000 0.216 305 P C 0.903 178.162 177.300 -0.069 0.000 1.150 305 P CA 1.134 64.179 63.100 -0.092 0.000 0.837 305 P CB -0.041 31.578 31.700 -0.135 0.000 0.786 306 T N -5.309 109.208 114.554 -0.062 0.000 2.762 306 T HA 0.338 4.688 4.350 -0.000 0.000 0.272 306 T C 1.201 175.837 174.700 -0.106 0.000 0.982 306 T CA 0.091 62.164 62.100 -0.046 0.000 1.013 306 T CB 0.896 69.770 68.868 0.009 0.000 1.309 306 T HN -0.083 nan 8.240 nan 0.000 0.572 307 S N -1.177 114.434 115.700 -0.148 0.000 2.522 307 S HA 0.335 4.805 4.470 -0.000 0.000 0.227 307 S C 1.966 176.442 174.600 -0.206 0.000 0.986 307 S CA 0.810 58.894 58.200 -0.195 0.000 0.929 307 S CB -1.022 61.987 63.200 -0.317 0.000 0.769 307 S HN 2.157 nan 8.310 nan 0.000 0.529 308 G N 0.746 109.432 108.800 -0.190 0.000 2.253 308 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.251 308 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.251 308 G C 1.339 176.086 174.900 -0.254 0.000 0.998 308 G CA 0.481 45.478 45.100 -0.173 0.000 0.621 308 G HN 1.756 nan 8.290 nan 0.000 0.524 309 G N 0.057 108.610 108.800 -0.411 0.000 2.583 309 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 309 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 309 G C 0.434 174.980 174.900 -0.590 0.000 1.203 309 G CA 1.206 45.955 45.100 -0.584 0.000 0.987 309 G HN 1.454 nan 8.290 nan 0.000 0.554 310 H N 0.483 119.313 119.070 -0.399 0.000 2.539 310 H HA 0.516 5.072 4.556 -0.000 0.000 0.267 310 H C 2.040 177.161 175.328 -0.344 0.000 0.982 310 H CA 1.085 56.827 56.048 -0.510 0.000 1.146 310 H CB 0.531 29.655 29.762 -1.062 0.000 1.382 310 H HN 0.424 nan 8.280 nan 0.000 0.577 311 S N -0.596 114.998 115.700 -0.177 0.000 3.541 311 S HA 0.119 4.589 4.470 -0.000 0.000 0.180 311 S C 0.332 174.863 174.600 -0.115 0.000 0.887 311 S CA -0.000 58.133 58.200 -0.112 0.000 1.264 311 S CB 0.148 63.298 63.200 -0.083 0.000 0.873 311 S HN 0.414 nan 8.310 nan 0.000 0.809 312 N N 0.363 119.004 118.700 -0.098 0.000 2.829 312 N HA -0.112 4.628 4.740 -0.000 0.000 0.250 312 N C -0.509 174.950 175.510 -0.086 0.000 1.090 312 N CA 0.846 53.842 53.050 -0.090 0.000 0.781 312 N CB -1.720 36.708 38.487 -0.099 0.000 1.124 312 N HN 0.675 nan 8.380 nan 0.000 0.559 313 A N 0.013 122.793 122.820 -0.067 0.000 2.492 313 A HA 0.451 4.771 4.320 -0.000 0.000 0.254 313 A C 0.879 178.449 177.584 -0.024 0.000 1.091 313 A CA 0.129 52.136 52.037 -0.050 0.000 0.768 313 A CB 0.271 19.302 19.000 0.052 0.000 1.028 313 A HN 0.627 nan 8.150 nan 0.000 0.498 314 V N 1.283 121.181 119.914 -0.028 0.000 2.567 314 V HA 0.775 4.894 4.120 -0.000 0.000 0.289 314 V C 0.348 176.509 176.094 0.113 0.000 1.049 314 V CA -0.146 62.159 62.300 0.008 0.000 0.969 314 V CB 1.490 33.299 31.823 -0.024 0.000 0.995 314 V HN 0.915 nan 8.190 nan 0.000 0.471 315 S N 5.113 120.914 115.700 0.167 0.000 2.652 315 S HA 0.585 5.055 4.470 -0.000 0.000 0.252 315 S C -2.701 172.159 174.600 0.434 0.000 1.219 315 S CA -1.112 57.270 58.200 0.303 0.000 1.151 315 S CB 1.043 64.408 63.200 0.276 0.000 1.080 315 S HN 0.800 nan 8.310 nan 0.000 0.481 316 P HA 0.151 nan 4.420 nan 0.000 0.271 316 P C -0.190 177.083 177.300 -0.045 0.000 1.216 316 P CA -0.429 62.804 63.100 0.223 0.000 0.776 316 P CB 0.335 32.174 31.700 0.231 0.000 0.881 317 C N 5.946 125.007 119.300 -0.400 0.000 2.633 317 C HA 0.121 4.581 4.460 -0.000 0.000 0.415 317 C C -0.977 173.579 174.990 -0.723 0.000 1.393 317 C CA -1.139 57.195 59.018 -1.140 0.000 1.700 317 C CB -0.819 26.360 27.740 -0.934 0.000 2.541 317 C HN 0.548 nan 8.230 nan 0.000 0.603 318 P HA 0.002 nan 4.420 nan 0.000 0.230 318 P C 0.683 177.465 177.300 -0.863 0.000 1.158 318 P CA 1.348 63.941 63.100 -0.845 0.000 0.769 318 P CB 0.039 31.150 31.700 -0.981 0.000 0.807 319 W N -1.718 119.416 121.300 -0.276 0.000 2.870 319 W HA 0.482 5.141 4.660 -0.001 0.000 0.358 319 W C 0.227 176.059 176.519 -1.144 0.000 1.043 319 W CA -0.107 56.793 57.345 -0.742 0.000 1.692 319 W CB -0.059 29.131 29.460 -0.451 0.000 1.100 319 W HN -0.122 nan 8.180 nan 0.000 0.557 320 S N 0.497 115.951 115.700 -0.410 0.000 2.543 320 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 320 S C 0.031 174.674 174.600 0.072 0.000 1.152 320 S CA -0.354 57.768 58.200 -0.130 0.000 0.910 320 S CB 1.310 64.478 63.200 -0.053 0.000 1.105 320 S HN -0.158 nan 8.310 nan 0.000 0.465 321 D N 2.376 122.920 120.400 0.239 0.000 2.310 321 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 321 D C 1.565 177.951 176.300 0.145 0.000 0.965 321 D CA 0.832 54.985 54.000 0.254 0.000 0.879 321 D CB 0.118 41.141 40.800 0.373 0.000 0.921 321 D HN 0.814 nan 8.370 nan 0.000 0.510 322 E N -1.060 119.074 120.200 -0.110 0.000 2.153 322 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 322 E C 0.009 176.235 176.600 -0.624 0.000 0.988 322 E CA 0.751 56.856 56.400 -0.490 0.000 0.811 322 E CB 0.309 29.470 29.700 -0.898 0.000 0.746 322 E HN 0.247 nan 8.360 nan 0.000 0.466 326 I N 0.984 121.586 120.570 0.053 0.000 2.802 326 I HA 0.791 4.961 4.170 -0.000 0.000 0.298 326 I C -0.374 175.749 176.117 0.010 0.000 1.176 326 I CA -0.110 61.196 61.300 0.010 0.000 1.025 326 I CB 2.506 40.492 38.000 -0.024 0.000 1.243 326 I HN 1.091 nan 8.210 nan 0.000 0.424 327 T N 1.821 116.357 114.554 -0.031 0.000 2.924 327 T HA 0.761 5.111 4.350 -0.000 0.000 0.291 327 T C -1.087 173.578 174.700 -0.059 0.000 1.045 327 T CA -0.662 61.401 62.100 -0.062 0.000 1.015 327 T CB 1.861 70.626 68.868 -0.172 0.000 1.103 327 T HN 0.725 nan 8.240 nan 0.000 0.496 328 D N -0.776 119.595 120.400 -0.049 0.000 2.661 328 D HA 0.429 5.069 4.640 -0.000 0.000 0.228 328 D C -0.607 175.657 176.300 -0.059 0.000 1.183 328 D CA -0.792 53.182 54.000 -0.043 0.000 0.844 328 D CB 1.614 42.431 40.800 0.029 0.000 1.555 328 D HN 0.532 nan 8.370 nan 0.000 0.453 329 D N 1.075 121.436 120.400 -0.066 0.000 2.538 329 D HA 0.009 4.649 4.640 -0.000 0.000 0.231 329 D C 0.652 176.983 176.300 0.051 0.000 1.229 329 D CA -0.152 53.844 54.000 -0.006 0.000 0.828 329 D CB 0.445 41.260 40.800 0.026 0.000 1.035 329 D HN 0.580 nan 8.370 nan 0.000 0.495 330 Q N 0.649 120.468 119.800 0.031 0.000 2.107 330 Q HA 0.020 4.359 4.340 -0.000 0.000 0.195 330 Q C 1.300 177.422 176.000 0.204 0.000 0.964 330 Q CA 0.885 56.764 55.803 0.127 0.000 0.833 330 Q CB 0.401 29.128 28.738 -0.019 0.000 0.910 330 Q HN 0.195 nan 8.270 nan 0.000 0.465 331 E N -1.527 118.770 120.200 0.163 0.000 2.434 331 E HA 0.174 4.524 4.350 -0.000 0.000 0.207 331 E C -0.023 176.534 176.600 -0.072 0.000 0.929 331 E CA 0.387 56.852 56.400 0.108 0.000 1.001 331 E CB 1.260 31.130 29.700 0.284 0.000 1.016 331 E HN 0.523 nan 8.360 nan 0.000 0.502 332 G N 1.652 110.464 108.800 0.020 0.000 2.270 332 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 332 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 332 G C -0.743 174.186 174.900 0.049 0.000 1.079 332 G CA -0.263 44.889 45.100 0.086 0.000 0.807 332 G HN 0.054 nan 8.290 nan 0.000 0.492 333 W N -0.602 120.783 121.300 0.142 0.000 2.512 333 W HA 0.760 5.420 4.660 0.000 0.000 0.335 333 W C 0.287 176.871 176.519 0.109 0.000 1.088 333 W CA -1.188 56.228 57.345 0.119 0.000 1.236 333 W CB 1.313 30.799 29.460 0.044 0.000 1.307 333 W HN 0.128 nan 8.180 nan 0.000 0.567 334 L N 3.597 125.056 121.223 0.393 0.000 2.316 334 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 334 L C -0.633 176.335 176.870 0.163 0.000 1.006 334 L CA -0.316 54.645 54.840 0.202 0.000 0.836 334 L CB 0.675 42.833 42.059 0.166 0.000 1.221 334 L HN 0.603 nan 8.230 nan 0.000 0.418 335 E N 5.264 125.525 120.200 0.102 0.000 2.221 335 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 335 E C -0.992 175.588 176.600 -0.033 0.000 0.933 335 E CA -0.811 55.594 56.400 0.008 0.000 0.809 335 E CB 3.061 32.781 29.700 0.033 0.000 1.190 335 E HN 0.547 nan 8.360 nan 0.000 0.406 336 I N 2.501 122.953 120.570 -0.196 0.000 2.466 336 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 336 I C -1.215 174.777 176.117 -0.209 0.000 1.026 336 I CA -0.699 60.491 61.300 -0.183 0.000 1.078 336 I CB 0.878 38.554 38.000 -0.541 0.000 1.249 336 I HN 0.432 nan 8.210 nan 0.000 0.429 337 Y N 4.551 124.841 120.300 -0.016 0.000 2.528 337 Y HA 0.597 5.147 4.550 -0.000 0.000 0.335 337 Y C 0.142 176.098 175.900 0.093 0.000 1.093 337 Y CA -0.820 57.272 58.100 -0.014 0.000 1.134 337 Y CB 1.450 39.836 38.460 -0.123 0.000 1.253 337 Y HN 0.415 nan 8.280 nan 0.000 0.478 338 R N 1.728 122.254 120.500 0.042 0.000 2.514 338 R HA 0.258 4.598 4.340 -0.000 0.000 0.301 338 R C -1.600 174.636 176.300 -0.106 0.000 0.962 338 R CA -0.624 55.398 56.100 -0.129 0.000 0.882 338 R CB 1.022 31.098 30.300 -0.375 0.000 1.143 338 R HN 0.919 nan 8.270 nan 0.000 0.452 339 W N 6.092 127.234 121.300 -0.263 0.000 2.294 339 W HA 0.336 4.995 4.660 -0.001 0.000 0.314 339 W C -1.228 175.195 176.519 -0.160 0.000 1.044 339 W CA -0.904 56.354 57.345 -0.145 0.000 1.284 339 W CB 1.241 30.693 29.460 -0.014 0.000 1.231 339 W HN 0.364 nan 8.180 nan 0.000 0.419 340 K N 5.552 125.760 120.400 -0.321 0.000 2.535 340 K HA 0.191 4.511 4.320 -0.000 0.000 0.250 340 K C -0.301 176.101 176.600 -0.329 0.000 0.948 340 K CA -0.251 55.869 56.287 -0.278 0.000 0.796 340 K CB 0.925 33.414 32.500 -0.017 0.000 1.216 340 K HN 0.497 nan 8.250 nan 0.000 0.432 341 D N 4.025 124.215 120.400 -0.351 0.000 2.751 341 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 341 D C -0.860 175.185 176.300 -0.426 0.000 1.149 341 D CA 1.666 55.516 54.000 -0.249 0.000 0.682 341 D CB -0.887 39.895 40.800 -0.031 0.000 1.068 341 D HN 0.895 nan 8.370 nan 0.000 0.429 342 E N -2.150 117.441 120.200 -1.015 0.000 2.476 342 E HA -0.260 4.090 4.350 -0.000 0.000 0.251 342 E C -0.274 175.603 176.600 -1.205 0.000 1.130 342 E CA 0.743 56.280 56.400 -1.440 0.000 0.736 342 E CB -1.370 27.940 29.700 -0.651 0.000 1.298 342 E HN 0.480 nan 8.360 nan 0.000 0.400 343 F N -0.472 119.039 119.950 -0.731 0.000 2.588 343 F HA 0.512 5.038 4.527 -0.000 0.000 0.310 343 F C -0.162 175.632 175.800 -0.010 0.000 1.082 343 F CA -1.138 56.745 58.000 -0.195 0.000 0.929 343 F CB 1.367 40.298 39.000 -0.114 0.000 1.254 343 F HN -0.091 nan 8.300 nan 0.000 0.455 344 L N 4.259 125.638 121.223 0.261 0.000 2.317 344 L HA 0.506 4.845 4.340 -0.000 0.000 0.281 344 L C -0.700 176.293 176.870 0.205 0.000 1.024 344 L CA -0.276 54.679 54.840 0.191 0.000 0.810 344 L CB 0.842 42.816 42.059 -0.142 0.000 1.240 344 L HN 0.619 nan 8.230 nan 0.000 0.427 345 H N 3.670 122.871 119.070 0.219 0.000 2.865 345 H HA 0.414 4.969 4.556 -0.001 0.000 0.362 345 H C -0.956 174.434 175.328 0.103 0.000 1.114 345 H CA -1.073 55.070 56.048 0.158 0.000 1.208 345 H CB 1.185 30.984 29.762 0.062 0.000 1.727 345 H HN 0.600 nan 8.280 nan 0.000 0.534 346 R N 2.072 122.552 120.500 -0.034 0.000 2.590 346 R HA 0.175 4.515 4.340 -0.000 0.000 0.274 346 R C 0.378 176.589 176.300 -0.149 0.000 1.061 346 R CA 0.455 56.199 56.100 -0.593 0.000 1.081 346 R CB 0.778 30.624 30.300 -0.756 0.000 0.984 346 R HN 0.626 nan 8.270 nan 0.000 0.448 347 V N 0.032 119.868 119.914 -0.130 0.000 3.562 347 V HA 0.541 4.661 4.120 -0.000 0.000 0.270 347 V C 0.087 176.204 176.094 0.039 0.000 1.418 347 V CA 0.554 62.902 62.300 0.080 0.000 1.033 347 V CB 0.197 32.191 31.823 0.285 0.000 0.820 347 V HN 0.752 nan 8.190 nan 0.000 0.441 348 A N 1.073 123.847 122.820 -0.077 0.000 2.597 348 A HA 0.916 5.236 4.320 -0.000 0.000 0.292 348 A C -0.779 176.752 177.584 -0.089 0.000 1.057 348 A CA -0.427 51.594 52.037 -0.028 0.000 0.674 348 A CB 1.502 20.568 19.000 0.109 0.000 1.278 348 A HN 0.876 nan 8.150 nan 0.000 0.416 349 R N -0.704 119.797 120.500 0.001 0.000 2.709 349 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 349 R C -2.168 174.273 176.300 0.236 0.000 1.038 349 R CA -0.704 55.440 56.100 0.074 0.000 0.872 349 R CB 1.374 31.656 30.300 -0.030 0.000 1.259 349 R HN 1.690 nan 8.270 nan 0.000 0.473 350 V N 0.834 120.952 119.914 0.340 0.000 2.932 350 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 350 V C -1.235 174.928 176.094 0.116 0.000 1.147 350 V CA -0.855 61.589 62.300 0.241 0.000 0.951 350 V CB 2.274 34.139 31.823 0.070 0.000 1.031 350 V HN 0.824 nan 8.190 nan 0.000 0.426 351 R N 5.725 126.039 120.500 -0.311 0.000 2.407 351 R HA 0.661 5.001 4.340 -0.000 0.000 0.303 351 R C -1.188 174.769 176.300 -0.571 0.000 0.981 351 R CA -0.680 54.944 56.100 -0.793 0.000 0.905 351 R CB 1.353 30.696 30.300 -1.596 0.000 1.099 351 R HN 0.764 nan 8.270 nan 0.000 0.459 352 I N 6.811 126.983 120.570 -0.664 0.000 2.390 352 I HA 0.264 4.433 4.170 -0.000 0.000 0.283 352 I C -1.845 173.922 176.117 -0.583 0.000 1.016 352 I CA -2.379 58.406 61.300 -0.858 0.000 1.151 352 I CB 2.002 38.865 38.000 -1.896 0.000 1.293 352 I HN 0.468 nan 8.210 nan 0.000 0.458 353 P HA -0.070 nan 4.420 nan 0.000 0.278 353 P C -0.138 177.081 177.300 -0.135 0.000 1.366 353 P CA 0.974 63.945 63.100 -0.214 0.000 0.750 353 P CB -0.067 31.532 31.700 -0.168 0.000 1.271 354 E N -0.199 119.910 120.200 -0.152 0.000 2.232 354 E HA 0.362 4.712 4.350 -0.000 0.000 0.264 354 E C -2.486 174.161 176.600 0.078 0.000 0.973 354 E CA -2.730 53.661 56.400 -0.015 0.000 0.849 354 E CB -0.000 29.718 29.700 0.030 0.000 1.198 354 E HN -0.037 nan 8.360 nan 0.000 0.407 355 P HA 0.038 nan 4.420 nan 0.000 0.263 355 P C 0.593 178.008 177.300 0.191 0.000 1.195 355 P CA 0.866 64.047 63.100 0.134 0.000 0.762 355 P CB 0.182 31.948 31.700 0.111 0.000 0.799 356 G N 2.779 111.711 108.800 0.220 0.000 2.180 356 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 356 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 356 G C 0.113 175.146 174.900 0.222 0.000 0.989 356 G CA -0.322 44.946 45.100 0.279 0.000 0.692 356 G HN 0.544 nan 8.290 nan 0.000 0.526 357 F N 1.628 121.598 119.950 0.034 0.000 2.538 357 F HA 0.474 5.001 4.527 -0.000 0.000 0.371 357 F C 0.979 176.747 175.800 -0.053 0.000 1.087 357 F CA 1.548 59.500 58.000 -0.081 0.000 1.250 357 F CB 0.578 39.398 39.000 -0.301 0.000 1.110 357 F HN 1.200 nan 8.300 nan 0.000 0.570 361 A N 1.572 124.277 122.820 -0.192 0.000 2.337 361 A HA 0.799 5.119 4.320 -0.000 0.000 0.329 361 A C -0.007 177.467 177.584 -0.183 0.000 1.146 361 A CA -0.858 51.055 52.037 -0.206 0.000 0.800 361 A CB 0.602 19.462 19.000 -0.234 0.000 1.220 361 A HN 0.723 nan 8.150 nan 0.000 0.472 362 I N -2.261 118.217 120.570 -0.154 0.000 2.608 362 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 362 I C -1.437 174.831 176.117 0.251 0.000 1.049 362 I CA -0.994 60.338 61.300 0.053 0.000 1.063 362 I CB 1.710 39.670 38.000 -0.067 0.000 1.248 362 I HN 0.669 nan 8.210 nan 0.000 0.424 363 W N 4.518 126.041 121.300 0.370 0.000 2.338 363 W HA 0.477 5.137 4.660 0.001 0.000 0.307 363 W C -0.736 176.133 176.519 0.584 0.000 1.167 363 W CA -0.230 57.372 57.345 0.428 0.000 1.208 363 W CB 0.644 30.203 29.460 0.165 0.000 1.228 363 W HN 0.434 nan 8.180 nan 0.000 0.499 364 Y N 4.600 125.293 120.300 0.655 0.000 2.350 364 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 364 Y C 0.065 176.262 175.900 0.495 0.000 0.961 364 Y CA -0.614 57.647 58.100 0.268 0.000 1.100 364 Y CB 0.763 39.325 38.460 0.170 0.000 1.179 364 Y HN 0.603 nan 8.280 nan 0.000 0.454 365 D N 0.000 120.533 120.400 0.222 0.000 6.856 365 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 365 D CA 0.000 54.209 54.000 0.349 0.000 0.868 365 D CB 0.000 41.194 40.800 0.657 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683