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 1rvx_1_E DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N 1.039 115.592 114.554 -0.002 0.000 2.900 6 T HA 0.732 5.082 4.350 0.000 0.000 0.303 6 T C -0.781 173.918 174.700 -0.003 0.000 1.142 6 T CA -0.574 61.524 62.100 -0.003 0.000 1.007 6 T CB 1.770 70.636 68.868 -0.004 0.000 1.156 6 T HN 0.388 nan 8.240 nan 0.000 0.490 7 I N 1.465 122.034 120.570 -0.002 0.000 2.571 7 I HA 0.579 4.749 4.170 0.000 0.000 0.289 7 I C -1.261 174.856 176.117 -0.001 0.000 1.115 7 I CA -0.455 60.844 61.300 -0.001 0.000 1.045 7 I CB 0.674 38.675 38.000 0.002 0.000 1.238 7 I HN 0.710 nan 8.210 nan 0.000 0.424 8 C N 6.900 126.198 119.300 -0.004 0.000 2.435 8 C HA 0.633 5.094 4.460 0.000 0.000 0.333 8 C C -0.235 174.755 174.990 -0.001 0.000 1.202 8 C CA -0.604 58.410 59.018 -0.005 0.000 1.830 8 C CB 1.235 28.965 27.740 -0.017 0.000 2.326 8 C HN 0.511 nan 8.230 nan 0.000 0.507 9 I N 2.390 122.965 120.570 0.008 0.000 2.354 9 I HA 0.702 4.872 4.170 0.000 0.000 0.292 9 I C 0.743 176.874 176.117 0.024 0.000 0.989 9 I CA 0.784 62.098 61.300 0.024 0.000 1.188 9 I CB 1.039 39.062 38.000 0.038 0.000 1.342 9 I HN 0.910 nan 8.210 nan 0.000 0.457 10 G N 4.712 113.525 108.800 0.022 0.000 2.827 10 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 10 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 10 G C -1.863 173.080 174.900 0.073 0.000 1.362 10 G CA -0.527 44.554 45.100 -0.032 0.000 0.809 10 G HN 0.421 nan 8.290 nan 0.000 0.522 11 Y N -2.006 118.315 120.300 0.035 0.000 2.545 11 Y HA 0.752 5.302 4.550 0.000 0.000 0.348 11 Y C 0.045 175.995 175.900 0.083 0.000 1.002 11 Y CA -1.540 56.597 58.100 0.063 0.000 1.039 11 Y CB 0.805 39.298 38.460 0.056 0.000 1.271 11 Y HN 0.818 nan 8.280 nan 0.000 0.467 12 H N 1.317 120.507 119.070 0.199 0.000 2.983 12 H HA 0.507 5.063 4.556 0.000 0.000 0.361 12 H C -0.771 174.653 175.328 0.160 0.000 1.145 12 H CA 0.956 57.087 56.048 0.138 0.000 1.404 12 H CB 0.498 30.351 29.762 0.151 0.000 1.356 12 H HN 1.054 nan 8.280 nan 0.000 0.612 13 A N 3.349 125.766 122.820 -0.673 0.000 2.612 13 A HA 0.542 4.862 4.320 0.000 0.000 0.293 13 A C -1.168 176.074 177.584 -0.570 0.000 1.075 13 A CA -0.304 51.504 52.037 -0.382 0.000 0.680 13 A CB 1.490 20.378 19.000 -0.186 0.000 1.279 13 A HN 1.047 nan 8.150 nan 0.000 0.411 14 N N -1.019 117.540 118.700 -0.235 0.000 3.517 14 N HA 0.272 5.012 4.740 0.000 0.000 0.329 14 N C -0.505 174.961 175.510 -0.073 0.000 1.569 14 N CA -0.079 52.888 53.050 -0.139 0.000 0.852 14 N CB 0.058 38.522 38.487 -0.039 0.000 1.955 14 N HN 0.517 nan 8.380 nan 0.000 0.555 15 N N -1.555 117.116 118.700 -0.049 0.000 2.230 15 N HA 0.161 4.901 4.740 0.000 0.000 0.202 15 N C -0.484 175.004 175.510 -0.037 0.000 1.119 15 N CA -0.348 52.680 53.050 -0.037 0.000 0.851 15 N CB 0.298 38.769 38.487 -0.026 0.000 0.990 15 N HN 0.512 nan 8.380 nan 0.000 0.497 16 S N -0.086 115.583 115.700 -0.051 0.000 2.558 16 S HA 0.063 4.533 4.470 0.000 0.000 0.288 16 S C 0.986 175.565 174.600 -0.036 0.000 1.318 16 S CA 0.319 58.485 58.200 -0.056 0.000 1.056 16 S CB 0.314 63.455 63.200 -0.098 0.000 0.853 16 S HN 0.504 nan 8.310 nan 0.000 0.505 17 T N 0.497 115.034 114.554 -0.028 0.000 3.084 17 T HA 0.247 4.597 4.350 0.000 0.000 0.270 17 T C -0.218 174.473 174.700 -0.015 0.000 1.008 17 T CA -0.565 61.524 62.100 -0.018 0.000 0.900 17 T CB -0.202 68.657 68.868 -0.015 0.000 1.084 17 T HN 0.513 nan 8.240 nan 0.000 0.538 18 D N 3.990 124.378 120.400 -0.019 0.000 2.506 18 D HA 0.255 4.895 4.640 0.000 0.000 0.234 18 D C 0.578 176.875 176.300 -0.006 0.000 1.143 18 D CA 0.910 54.903 54.000 -0.011 0.000 0.871 18 D CB 0.964 41.757 40.800 -0.011 0.000 1.190 18 D HN 0.576 nan 8.370 nan 0.000 0.459 19 T N -1.874 112.678 114.554 -0.003 0.000 2.906 19 T HA 0.725 5.075 4.350 0.000 0.000 0.295 19 T C -0.206 174.493 174.700 -0.002 0.000 1.061 19 T CA -0.920 61.178 62.100 -0.003 0.000 1.000 19 T CB 1.534 70.399 68.868 -0.005 0.000 1.103 19 T HN 0.260 nan 8.240 nan 0.000 0.486 20 V N -1.685 118.228 119.914 -0.002 0.000 3.159 20 V HA 0.755 4.875 4.120 0.000 0.000 0.308 20 V C -1.670 174.419 176.094 -0.008 0.000 1.190 20 V CA -1.102 61.196 62.300 -0.004 0.000 1.037 20 V CB 2.241 34.065 31.823 0.001 0.000 1.060 20 V HN 0.958 nan 8.190 nan 0.000 0.437 21 D N 1.751 122.144 120.400 -0.012 0.000 2.198 21 D HA 0.738 5.378 4.640 0.000 0.000 0.247 21 D C 0.019 176.310 176.300 -0.014 0.000 1.010 21 D CA 0.145 54.136 54.000 -0.015 0.000 0.880 21 D CB 2.291 43.078 40.800 -0.020 0.000 1.209 21 D HN 1.083 nan 8.370 nan 0.000 0.451 22 T N -3.152 111.394 114.554 -0.013 0.000 2.858 22 T HA 0.355 4.705 4.350 0.000 0.000 0.285 22 T C 1.158 175.850 174.700 -0.014 0.000 1.052 22 T CA -0.668 61.424 62.100 -0.013 0.000 1.009 22 T CB 0.602 69.463 68.868 -0.011 0.000 1.241 22 T HN -0.019 nan 8.240 nan 0.000 0.542 23 V N 0.641 120.547 119.914 -0.013 0.000 2.453 23 V HA -0.009 4.111 4.120 0.000 0.000 0.247 23 V C 2.451 178.538 176.094 -0.012 0.000 1.048 23 V CA 1.440 63.732 62.300 -0.013 0.000 1.049 23 V CB -1.060 30.756 31.823 -0.012 0.000 0.672 23 V HN 0.710 nan 8.190 nan 0.000 0.457 24 L N -0.839 120.377 121.223 -0.011 0.000 2.307 24 L HA 0.207 4.547 4.340 0.000 0.000 0.211 24 L C 1.040 177.904 176.870 -0.010 0.000 1.099 24 L CA 0.723 55.557 54.840 -0.010 0.000 0.816 24 L CB 0.145 42.198 42.059 -0.010 0.000 0.952 24 L HN 0.389 nan 8.230 nan 0.000 0.455 25 E N 0.205 120.399 120.200 -0.010 0.000 2.343 25 E HA 0.334 4.685 4.350 0.000 0.000 0.278 25 E C -1.216 175.378 176.600 -0.010 0.000 0.910 25 E CA -0.657 55.737 56.400 -0.009 0.000 0.757 25 E CB 1.899 31.594 29.700 -0.008 0.000 1.218 25 E HN -0.048 nan 8.360 nan 0.000 0.435 26 K N 2.161 122.555 120.400 -0.010 0.000 2.095 26 K HA 0.371 4.691 4.320 0.000 0.000 0.252 26 K C -0.423 176.171 176.600 -0.009 0.000 0.977 26 K CA -0.860 55.421 56.287 -0.011 0.000 0.900 26 K CB 0.696 33.189 32.500 -0.012 0.000 1.060 26 K HN 0.515 nan 8.250 nan 0.000 0.449 27 N N 0.536 119.230 118.700 -0.009 0.000 2.642 27 N HA -0.159 4.582 4.740 0.000 0.000 0.269 27 N C -1.311 174.195 175.510 -0.005 0.000 1.073 27 N CA 0.400 53.446 53.050 -0.007 0.000 0.748 27 N CB -0.848 37.635 38.487 -0.008 0.000 0.894 27 N HN 0.203 nan 8.380 nan 0.000 0.548 28 V N 1.477 121.388 119.914 -0.004 0.000 2.383 28 V HA 0.200 4.320 4.120 0.000 0.000 0.275 28 V C 0.922 177.017 176.094 0.001 0.000 1.036 28 V CA -0.492 61.808 62.300 -0.002 0.000 0.889 28 V CB 1.791 33.613 31.823 -0.002 0.000 0.985 28 V HN 0.251 nan 8.190 nan 0.000 0.459 29 T N 5.582 120.137 114.554 0.003 0.000 2.870 29 T HA 0.434 4.784 4.350 0.000 0.000 0.300 29 T C -0.011 174.695 174.700 0.010 0.000 0.989 29 T CA -0.100 62.001 62.100 0.003 0.000 1.139 29 T CB 0.909 69.778 68.868 0.001 0.000 0.920 29 T HN 0.733 nan 8.240 nan 0.000 0.537 30 V N 0.618 120.539 119.914 0.011 0.000 3.040 30 V HA 0.628 4.748 4.120 0.000 0.000 0.312 30 V C 1.254 177.358 176.094 0.016 0.000 1.115 30 V CA -0.549 61.768 62.300 0.028 0.000 0.998 30 V CB 1.299 33.145 31.823 0.037 0.000 1.042 30 V HN 0.847 nan 8.190 nan 0.000 0.433 31 T N -0.452 114.137 114.554 0.059 0.000 2.746 31 T HA -0.006 4.344 4.350 0.000 0.000 0.267 31 T C 0.544 175.044 174.700 -0.333 0.000 1.039 31 T CA 1.732 63.822 62.100 -0.017 0.000 1.142 31 T CB -0.547 68.500 68.868 0.298 0.000 0.866 31 T HN 0.924 nan 8.240 nan 0.000 0.444 32 H N 0.134 119.237 119.070 0.054 0.000 2.894 32 H HA 0.708 5.264 4.556 0.000 0.000 0.367 32 H C -0.657 174.682 175.328 0.019 0.000 1.144 32 H CA -0.433 55.632 56.048 0.029 0.000 1.180 32 H CB 2.187 31.955 29.762 0.011 0.000 1.758 32 H HN 0.465 nan 8.280 nan 0.000 0.541 33 S N 0.865 116.637 115.700 0.119 0.000 2.588 33 S HA 0.668 5.138 4.470 0.000 0.000 0.269 33 S C -1.663 172.972 174.600 0.057 0.000 1.157 33 S CA -0.826 57.417 58.200 0.071 0.000 0.824 33 S CB 1.743 64.969 63.200 0.042 0.000 1.126 33 S HN 0.595 nan 8.310 nan 0.000 0.464 34 V N 1.468 121.408 119.914 0.044 0.000 2.709 34 V HA 0.575 4.695 4.120 0.000 0.000 0.308 34 V C -0.721 175.394 176.094 0.036 0.000 1.062 34 V CA -0.805 61.518 62.300 0.038 0.000 0.901 34 V CB 1.517 33.361 31.823 0.035 0.000 1.003 34 V HN 1.079 nan 8.190 nan 0.000 0.425 35 N N 4.710 123.431 118.700 0.034 0.000 2.472 35 N HA 0.395 5.136 4.740 0.000 0.000 0.277 35 N C 0.248 175.790 175.510 0.054 0.000 1.081 35 N CA -0.541 52.531 53.050 0.037 0.000 0.973 35 N CB 1.143 39.648 38.487 0.029 0.000 1.105 35 N HN 0.754 nan 8.380 nan 0.000 0.470 36 L N 2.932 124.204 121.223 0.081 0.000 2.766 36 L HA 0.277 4.617 4.340 0.000 0.000 0.242 36 L C -0.408 176.579 176.870 0.196 0.000 1.136 36 L CA -0.152 54.770 54.840 0.138 0.000 0.933 36 L CB 0.409 42.594 42.059 0.210 0.000 1.241 36 L HN 0.498 nan 8.230 nan 0.000 0.522 37 L N 1.034 122.329 121.223 0.121 0.000 2.294 37 L HA 0.414 4.754 4.340 0.000 0.000 0.283 37 L C -0.079 176.838 176.870 0.078 0.000 1.015 37 L CA -0.310 54.596 54.840 0.110 0.000 0.831 37 L CB 1.201 43.280 42.059 0.035 0.000 1.217 37 L HN -0.108 nan 8.230 nan 0.000 0.420 38 E N 2.529 122.784 120.200 0.091 0.000 2.259 38 E HA 0.231 4.581 4.350 0.000 0.000 0.281 38 E C -0.307 176.343 176.600 0.082 0.000 1.037 38 E CA 0.103 56.547 56.400 0.075 0.000 0.854 38 E CB 0.805 30.550 29.700 0.076 0.000 1.051 38 E HN 0.625 nan 8.360 nan 0.000 0.409 39 D N 1.438 121.877 120.400 0.066 0.000 2.527 39 D HA 0.108 4.748 4.640 0.000 0.000 0.224 39 D C -0.581 175.756 176.300 0.062 0.000 1.217 39 D CA -0.326 53.719 54.000 0.075 0.000 0.819 39 D CB 0.070 40.899 40.800 0.047 0.000 1.061 39 D HN 0.099 nan 8.370 nan 0.000 0.515 40 S N 0.164 115.891 115.700 0.044 0.000 2.475 40 S HA 0.616 5.086 4.470 0.000 0.000 0.298 40 S C -0.735 173.890 174.600 0.042 0.000 1.119 40 S CA -0.684 57.505 58.200 -0.018 0.000 1.085 40 S CB 0.978 64.162 63.200 -0.027 0.000 1.028 40 S HN 0.588 nan 8.310 nan 0.000 0.489 41 H N 0.148 119.224 119.070 0.011 0.000 2.977 41 H HA 0.589 5.146 4.556 0.000 0.000 0.350 41 H C -0.410 174.910 175.328 -0.012 0.000 1.238 41 H CA -1.042 55.007 56.048 0.002 0.000 1.124 41 H CB 0.111 29.878 29.762 0.008 0.000 1.866 41 H HN 0.313 nan 8.280 nan 0.000 0.550 45 K N -0.889 119.520 120.400 0.015 0.000 6.806 45 K HA -0.138 4.182 4.320 0.000 0.000 0.764 45 K C -0.912 175.728 176.600 0.067 0.000 2.469 45 K CA 0.218 56.520 56.287 0.026 0.000 1.793 45 K CB -0.743 31.686 32.500 -0.118 0.000 2.301 45 K HN 0.498 nan 8.250 nan 0.000 0.246 46 L N 3.812 125.107 121.223 0.120 0.000 2.295 46 L HA 0.438 4.778 4.340 0.000 0.000 0.285 46 L C 0.343 177.304 176.870 0.150 0.000 1.035 46 L CA -0.843 54.076 54.840 0.131 0.000 0.806 46 L CB 1.375 43.515 42.059 0.135 0.000 1.214 46 L HN 0.623 nan 8.230 nan 0.000 0.426 47 c N 1.813 120.511 118.600 0.164 0.000 2.668 47 c HA 0.552 5.122 4.570 0.000 0.000 0.355 47 c C 1.107 175.305 174.090 0.181 0.000 1.277 47 c CA -0.834 55.579 56.329 0.141 0.000 1.787 47 c CB 2.034 44.601 42.510 0.095 0.000 2.233 47 c HN 0.847 nan 8.230 nan 0.000 0.495 48 R N 0.476 121.048 120.500 0.119 0.000 2.244 48 R HA 0.123 4.463 4.340 0.000 0.000 0.111 48 R C 0.506 176.891 176.300 0.142 0.000 0.601 48 R CA -0.313 55.853 56.100 0.110 0.000 1.800 48 R CB -0.164 30.172 30.300 0.061 0.000 0.620 48 R HN 0.552 nan 8.270 nan 0.000 0.671 49 K N 1.298 121.729 120.400 0.052 0.000 3.766 49 K HA -0.244 4.076 4.320 0.000 0.000 0.198 49 K C 0.618 177.237 176.600 0.031 0.000 0.358 49 K CA 0.822 57.130 56.287 0.034 0.000 0.775 49 K CB -1.341 31.176 32.500 0.029 0.000 0.807 49 K HN 0.864 nan 8.250 nan 0.000 0.383 50 G N 0.226 109.047 108.800 0.035 0.000 2.234 50 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 50 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 50 G C 0.257 175.171 174.900 0.024 0.000 0.987 50 G CA 0.163 45.279 45.100 0.026 0.000 0.625 50 G HN 0.435 nan 8.290 nan 0.000 0.532 51 I N 1.685 122.274 120.570 0.031 0.000 2.336 51 I HA 0.607 4.777 4.170 0.000 0.000 0.292 51 I C 0.873 177.000 176.117 0.017 0.000 0.991 51 I CA -0.540 60.770 61.300 0.017 0.000 1.227 51 I CB 1.743 39.745 38.000 0.004 0.000 1.366 51 I HN 0.268 nan 8.210 nan 0.000 0.466 52 A N 8.383 131.196 122.820 -0.012 0.000 2.371 52 A HA 0.577 4.897 4.320 0.000 0.000 0.257 52 A C -2.430 175.071 177.584 -0.138 0.000 1.089 52 A CA -1.111 50.892 52.037 -0.058 0.000 0.794 52 A CB -0.236 18.734 19.000 -0.050 0.000 1.029 52 A HN 0.399 nan 8.150 nan 0.000 0.488 53 P HA 0.350 nan 4.420 nan 0.000 0.276 53 P C -0.790 176.281 177.300 -0.381 0.000 1.261 53 P CA -0.503 62.211 63.100 -0.643 0.000 0.800 53 P CB 0.459 31.422 31.700 -1.228 0.000 1.066 54 L N 1.245 122.192 121.223 -0.461 0.000 2.265 54 L HA 0.295 4.635 4.340 0.000 0.000 0.289 54 L C -0.499 176.053 176.870 -0.531 0.000 1.033 54 L CA 0.130 54.642 54.840 -0.546 0.000 0.814 54 L CB 0.326 41.777 42.059 -1.013 0.000 1.203 54 L HN 0.234 nan 8.230 nan 0.000 0.423 55 Q N 5.812 125.367 119.800 -0.408 0.000 2.398 55 Q HA 0.299 4.639 4.340 0.000 0.000 0.251 55 Q C 0.581 176.378 176.000 -0.339 0.000 0.999 55 Q CA -0.260 55.350 55.803 -0.322 0.000 0.874 55 Q CB 1.481 30.089 28.738 -0.217 0.000 1.215 55 Q HN 0.779 nan 8.270 nan 0.000 0.470 56 L N 1.514 122.517 121.223 -0.367 0.000 2.465 56 L HA -0.013 4.327 4.340 0.000 0.000 0.224 56 L C 1.435 178.189 176.870 -0.195 0.000 1.145 56 L CA 0.644 55.283 54.840 -0.334 0.000 0.834 56 L CB -0.770 41.085 42.059 -0.340 0.000 0.944 56 L HN 0.999 nan 8.230 nan 0.000 0.451 57 G N 2.317 111.020 108.800 -0.162 0.000 2.665 57 G HA2 -0.462 3.498 3.960 0.000 0.000 0.326 57 G HA3 -0.462 3.498 3.960 0.000 0.000 0.326 57 G C 0.942 175.794 174.900 -0.080 0.000 1.231 57 G CA 0.910 45.946 45.100 -0.107 0.000 0.992 57 G HN 0.546 nan 8.290 nan 0.000 0.549 58 K N 0.262 120.626 120.400 -0.060 0.000 2.525 58 K HA 0.334 4.655 4.320 0.000 0.000 0.192 58 K C 0.745 177.323 176.600 -0.036 0.000 1.029 58 K CA 0.782 57.045 56.287 -0.040 0.000 1.029 58 K CB -0.164 32.321 32.500 -0.025 0.000 0.814 58 K HN 0.440 nan 8.250 nan 0.000 0.503 59 c N 2.169 120.739 118.600 -0.051 0.000 2.399 59 c HA 0.386 4.956 4.570 0.000 0.000 0.348 59 c C -0.048 174.015 174.090 -0.045 0.000 1.183 59 c CA -1.004 55.304 56.329 -0.034 0.000 2.023 59 c CB 0.979 43.477 42.510 -0.019 0.000 2.361 59 c HN 0.685 nan 8.230 nan 0.000 0.521 60 N N 0.012 118.706 118.700 -0.011 0.000 2.592 60 N HA 0.476 5.216 4.740 0.000 0.000 0.292 60 N C 0.481 176.032 175.510 0.069 0.000 1.260 60 N CA -0.880 52.172 53.050 0.002 0.000 0.910 60 N CB 0.229 38.727 38.487 0.018 0.000 1.257 60 N HN 0.530 nan 8.380 nan 0.000 0.569 61 I N -0.472 120.161 120.570 0.106 0.000 2.194 61 I HA -0.316 3.854 4.170 0.000 0.000 0.246 61 I C 2.258 178.468 176.117 0.155 0.000 1.093 61 I CA 1.921 63.347 61.300 0.210 0.000 1.355 61 I CB -0.599 37.442 38.000 0.069 0.000 1.046 61 I HN 0.759 nan 8.210 nan 0.000 0.413 62 A N 0.897 123.761 122.820 0.074 0.000 1.883 62 A HA -0.160 4.160 4.320 0.000 0.000 0.217 62 A C 2.455 180.036 177.584 -0.006 0.000 1.186 62 A CA 2.018 53.998 52.037 -0.095 0.000 0.624 62 A CB -1.473 17.249 19.000 -0.465 0.000 0.822 62 A HN 0.468 nan 8.150 nan 0.000 0.444 63 G N -1.598 107.217 108.800 0.025 0.000 2.422 63 G HA2 -0.268 3.693 3.960 0.000 0.000 0.218 63 G HA3 -0.268 3.693 3.960 0.000 0.000 0.218 63 G C 1.363 176.351 174.900 0.146 0.000 1.146 63 G CA 1.201 46.345 45.100 0.073 0.000 0.769 63 G HN 0.715 nan 8.290 nan 0.000 0.547 64 W N 1.381 122.645 121.300 -0.060 0.000 2.380 64 W HA 0.055 4.716 4.660 0.000 0.000 0.317 64 W C 2.240 178.741 176.519 -0.030 0.000 1.196 64 W CA 1.182 58.491 57.345 -0.060 0.000 1.307 64 W CB -0.708 28.676 29.460 -0.126 0.000 1.157 64 W HN 0.118 nan 8.180 nan 0.000 0.483 65 L N 0.371 121.419 121.223 -0.292 0.000 2.093 65 L HA -0.196 4.144 4.340 0.000 0.000 0.208 65 L C 2.490 179.287 176.870 -0.122 0.000 1.085 65 L CA 1.164 55.706 54.840 -0.497 0.000 0.755 65 L CB -0.917 40.828 42.059 -0.523 0.000 0.904 65 L HN 0.068 nan 8.230 nan 0.000 0.435 66 L N -0.537 120.630 121.223 -0.093 0.000 2.240 66 L HA 0.085 4.425 4.340 0.000 0.000 0.211 66 L C 1.288 178.138 176.870 -0.034 0.000 1.106 66 L CA 0.709 55.435 54.840 -0.189 0.000 0.793 66 L CB -0.427 41.316 42.059 -0.526 0.000 0.927 66 L HN 0.484 nan 8.230 nan 0.000 0.446 67 G N 0.830 109.672 108.800 0.071 0.000 2.207 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 67 G C -0.048 174.941 174.900 0.149 0.000 1.053 67 G CA -0.259 44.904 45.100 0.105 0.000 0.764 67 G HN 0.302 nan 8.290 nan 0.000 0.495 68 N N 0.644 119.453 118.700 0.181 0.000 2.365 68 N HA 0.120 4.860 4.740 0.000 0.000 0.265 68 N C -0.370 175.129 175.510 -0.018 0.000 1.288 68 N CA -0.925 52.177 53.050 0.086 0.000 0.869 68 N CB 1.013 39.553 38.487 0.088 0.000 1.071 68 N HN 0.103 nan 8.380 nan 0.000 0.480 69 P HA -0.151 nan 4.420 nan 0.000 0.218 69 P C 0.460 177.666 177.300 -0.157 0.000 1.146 69 P CA 1.185 64.158 63.100 -0.212 0.000 0.820 69 P CB 0.290 31.866 31.700 -0.207 0.000 0.778 70 E N -1.872 118.324 120.200 -0.007 0.000 2.511 70 E HA -0.013 4.337 4.350 0.000 0.000 0.196 70 E C 0.652 177.270 176.600 0.030 0.000 1.066 70 E CA 0.529 56.963 56.400 0.057 0.000 0.871 70 E CB -0.440 29.292 29.700 0.054 0.000 0.863 70 E HN 0.330 nan 8.360 nan 0.000 0.520 71 c N 0.728 119.337 118.600 0.015 0.000 2.881 71 c HA 0.208 4.778 4.570 0.000 0.000 0.290 71 c C 1.509 175.619 174.090 0.033 0.000 1.362 71 c CA -0.935 55.413 56.329 0.032 0.000 1.757 71 c CB -0.443 42.113 42.510 0.077 0.000 2.265 71 c HN 0.198 nan 8.230 nan 0.000 0.600 72 D N 2.994 123.391 120.400 -0.004 0.000 2.133 72 D HA -0.108 4.532 4.640 0.000 0.000 0.195 72 D C -0.572 175.741 176.300 0.021 0.000 0.997 72 D CA 1.693 55.688 54.000 -0.009 0.000 0.840 72 D CB -1.210 39.560 40.800 -0.051 0.000 0.947 72 D HN 0.308 nan 8.370 nan 0.000 0.452 73 P HA -0.087 nan 4.420 nan 0.000 0.222 73 P C 1.209 178.515 177.300 0.009 0.000 1.142 73 P CA 0.818 63.925 63.100 0.011 0.000 0.788 73 P CB -0.024 31.673 31.700 -0.005 0.000 0.767 74 L N -2.347 118.890 121.223 0.023 0.000 2.446 74 L HA 0.029 4.369 4.340 0.000 0.000 0.219 74 L C 2.161 179.134 176.870 0.173 0.000 1.116 74 L CA 0.213 55.073 54.840 0.034 0.000 0.844 74 L CB -0.668 41.379 42.059 -0.021 0.000 0.970 74 L HN -0.051 nan 8.230 nan 0.000 0.457 75 L N 1.041 122.357 121.223 0.156 0.000 2.089 75 L HA -0.181 4.159 4.340 0.000 0.000 0.213 75 L C 0.135 177.120 176.870 0.192 0.000 1.079 75 L CA 1.547 56.486 54.840 0.166 0.000 0.758 75 L CB -1.679 40.409 42.059 0.049 0.000 0.891 75 L HN 0.357 nan 8.230 nan 0.000 0.433 76 P HA 0.020 nan 4.420 nan 0.000 0.235 76 P C 0.466 177.884 177.300 0.196 0.000 1.177 76 P CA 0.413 63.603 63.100 0.151 0.000 0.785 76 P CB 0.157 31.913 31.700 0.093 0.000 0.885 77 V N 2.327 122.361 119.914 0.201 0.000 2.493 77 V HA 0.008 4.128 4.120 0.000 0.000 0.292 77 V C 1.797 178.091 176.094 0.334 0.000 1.016 77 V CA 0.627 63.047 62.300 0.200 0.000 1.097 77 V CB 0.021 31.899 31.823 0.092 0.000 0.947 77 V HN 0.113 nan 8.190 nan 0.000 0.479 78 R N 2.293 122.955 120.500 0.270 0.000 2.316 78 R HA 0.204 4.544 4.340 0.000 0.000 0.201 78 R C 0.408 176.737 176.300 0.048 0.000 0.888 78 R CA 0.525 56.782 56.100 0.263 0.000 1.041 78 R CB 0.760 31.192 30.300 0.220 0.000 1.115 78 R HN 0.793 nan 8.270 nan 0.000 0.559 79 S N -0.450 115.277 115.700 0.045 0.000 2.579 79 S HA 0.666 5.136 4.470 0.000 0.000 0.272 79 S C -1.523 173.066 174.600 -0.018 0.000 1.141 79 S CA -1.040 56.981 58.200 -0.299 0.000 0.843 79 S CB 1.686 64.740 63.200 -0.242 0.000 1.122 79 S HN 0.352 nan 8.310 nan 0.000 0.468 80 W N -0.482 120.731 121.300 -0.145 0.000 3.059 80 W HA 0.657 5.317 4.660 0.000 0.000 0.329 80 W C 0.226 176.676 176.519 -0.116 0.000 1.246 80 W CA -0.274 56.967 57.345 -0.173 0.000 1.190 80 W CB 0.392 29.697 29.460 -0.258 0.000 1.423 80 W HN 0.749 nan 8.180 nan 0.000 0.571 81 S N -0.443 115.307 115.700 0.084 0.000 2.492 81 S HA 0.368 4.838 4.470 0.000 0.000 0.218 81 S C -0.218 174.591 174.600 0.348 0.000 1.016 81 S CA 0.873 59.157 58.200 0.139 0.000 0.916 81 S CB -0.343 62.968 63.200 0.185 0.000 0.791 81 S HN 0.994 nan 8.310 nan 0.000 0.513 82 Y N -1.516 118.926 120.300 0.237 0.000 2.687 82 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 82 Y C -1.737 174.181 175.900 0.031 0.000 1.189 82 Y CA -1.808 56.383 58.100 0.151 0.000 1.097 82 Y CB 0.412 38.895 38.460 0.038 0.000 1.342 82 Y HN -0.040 nan 8.280 nan 0.000 0.461 83 I N 2.757 123.338 120.570 0.018 0.000 2.412 83 I HA 0.619 4.789 4.170 0.000 0.000 0.296 83 I C -0.896 175.141 176.117 -0.132 0.000 0.987 83 I CA -1.377 59.758 61.300 -0.275 0.000 1.180 83 I CB 1.869 39.653 38.000 -0.361 0.000 1.340 83 I HN 0.479 nan 8.210 nan 0.000 0.455 84 V N 5.543 125.318 119.914 -0.233 0.000 2.444 84 V HA 0.376 4.496 4.120 0.000 0.000 0.294 84 V C -0.216 175.776 176.094 -0.169 0.000 1.022 84 V CA -0.653 61.570 62.300 -0.129 0.000 0.850 84 V CB 1.596 33.359 31.823 -0.099 0.000 0.992 84 V HN 0.708 nan 8.190 nan 0.000 0.426 85 E N 1.932 122.059 120.200 -0.120 0.000 2.235 85 E HA 0.700 5.050 4.350 0.000 0.000 0.265 85 E C -0.362 176.190 176.600 -0.081 0.000 0.940 85 E CA -0.533 55.800 56.400 -0.112 0.000 0.819 85 E CB 2.408 32.053 29.700 -0.093 0.000 1.206 85 E HN 0.847 nan 8.360 nan 0.000 0.409 86 T N -1.873 112.638 114.554 -0.071 0.000 2.940 86 T HA 0.356 4.706 4.350 0.000 0.000 0.288 86 T C -2.234 172.442 174.700 -0.040 0.000 1.045 86 T CA -1.974 60.094 62.100 -0.053 0.000 1.018 86 T CB 1.512 70.350 68.868 -0.051 0.000 1.151 86 T HN 0.067 nan 8.240 nan 0.000 0.529 87 P HA 0.070 nan 4.420 nan 0.000 0.222 87 P C 0.433 177.721 177.300 -0.021 0.000 1.147 87 P CA 0.763 63.850 63.100 -0.021 0.000 0.790 87 P CB -0.143 31.548 31.700 -0.015 0.000 0.780 88 N N -1.883 116.802 118.700 -0.025 0.000 2.276 88 N HA 0.057 4.797 4.740 0.000 0.000 0.212 88 N C -0.331 175.163 175.510 -0.027 0.000 1.127 88 N CA 0.092 53.128 53.050 -0.023 0.000 0.834 88 N CB -0.168 38.306 38.487 -0.021 0.000 1.014 88 N HN -0.140 nan 8.380 nan 0.000 0.491 89 S N 1.219 116.899 115.700 -0.033 0.000 3.900 89 S HA -0.001 4.469 4.470 0.000 0.000 0.248 89 S C 1.074 175.659 174.600 -0.026 0.000 1.310 89 S CA -0.226 57.952 58.200 -0.037 0.000 0.915 89 S CB -0.337 62.834 63.200 -0.048 0.000 1.588 89 S HN 0.473 nan 8.310 nan 0.000 0.472 90 E N 0.652 120.839 120.200 -0.021 0.000 2.431 90 E HA 0.051 4.402 4.350 0.000 0.000 0.200 90 E C -0.451 176.139 176.600 -0.017 0.000 0.995 90 E CA -0.120 56.269 56.400 -0.018 0.000 0.915 90 E CB -0.147 29.545 29.700 -0.014 0.000 0.930 90 E HN 0.376 nan 8.360 nan 0.000 0.496 91 N N 1.682 120.374 118.700 -0.013 0.000 2.466 91 N HA 0.179 4.919 4.740 0.000 0.000 0.263 91 N C -0.052 175.454 175.510 -0.006 0.000 1.178 91 N CA 0.182 53.229 53.050 -0.004 0.000 0.983 91 N CB 1.394 39.884 38.487 0.005 0.000 1.331 91 N HN 0.310 nan 8.380 nan 0.000 0.500 92 G N 1.374 110.160 108.800 -0.024 0.000 3.374 92 G HA2 0.296 4.256 3.960 0.000 0.000 0.200 92 G HA3 0.296 4.256 3.960 0.000 0.000 0.200 92 G C 0.203 175.086 174.900 -0.028 0.000 1.801 92 G CA -0.539 44.526 45.100 -0.059 0.000 0.842 92 G HN 0.518 nan 8.290 nan 0.000 0.688 93 I N 0.108 120.631 120.570 -0.079 0.000 2.634 93 I HA 0.283 4.454 4.170 0.000 0.000 0.284 93 I C 1.120 177.294 176.117 0.095 0.000 1.124 93 I CA -0.793 60.492 61.300 -0.025 0.000 1.417 93 I CB 1.313 39.210 38.000 -0.170 0.000 1.396 93 I HN 0.392 nan 8.210 nan 0.000 0.571 94 c N 2.684 121.396 118.600 0.187 0.000 2.820 94 c HA 0.273 4.843 4.570 0.000 0.000 0.323 94 c C 0.738 174.919 174.090 0.151 0.000 1.279 94 c CA -0.442 55.933 56.329 0.076 0.000 1.790 94 c CB -1.353 41.120 42.510 -0.061 0.000 2.328 94 c HN 0.795 nan 8.230 nan 0.000 0.579 95 Y N 4.967 125.391 120.300 0.206 0.000 2.341 95 Y HA 0.474 5.024 4.550 0.000 0.000 0.340 95 Y C -2.042 174.022 175.900 0.274 0.000 0.997 95 Y CA -2.669 55.580 58.100 0.249 0.000 1.149 95 Y CB 0.778 39.433 38.460 0.325 0.000 1.171 95 Y HN 0.134 nan 8.280 nan 0.000 0.494 96 P HA 0.226 nan 4.420 nan 0.000 0.265 96 P C -0.045 177.369 177.300 0.190 0.000 1.187 96 P CA 0.752 63.876 63.100 0.041 0.000 0.766 96 P CB 1.068 32.714 31.700 -0.090 0.000 0.820 97 G N 1.211 110.121 108.800 0.183 0.000 2.333 97 G HA2 0.227 4.187 3.960 0.000 0.000 0.288 97 G HA3 0.227 4.187 3.960 0.000 0.000 0.288 97 G C -2.154 172.838 174.900 0.153 0.000 1.286 97 G CA -0.490 44.710 45.100 0.166 0.000 0.865 97 G HN 0.581 nan 8.290 nan 0.000 0.506 98 D N -0.687 119.776 120.400 0.105 0.000 2.362 98 D HA 0.610 5.250 4.640 0.000 0.000 0.247 98 D C -1.301 175.073 176.300 0.123 0.000 1.050 98 D CA -0.579 53.475 54.000 0.091 0.000 0.839 98 D CB 1.625 42.443 40.800 0.029 0.000 1.283 98 D HN 0.271 nan 8.370 nan 0.000 0.477 99 F N 4.559 124.503 119.950 -0.010 0.000 2.313 99 F HA 0.356 4.883 4.527 0.000 0.000 0.369 99 F C -0.144 175.656 175.800 -0.000 0.000 1.109 99 F CA -1.049 56.931 58.000 -0.033 0.000 1.132 99 F CB 0.343 39.212 39.000 -0.219 0.000 1.291 99 F HN 0.215 nan 8.300 nan 0.000 0.496 100 I N 6.057 126.682 120.570 0.091 0.000 2.618 100 I HA -0.022 4.148 4.170 0.000 0.000 0.284 100 I C 0.479 176.855 176.117 0.431 0.000 1.146 100 I CA 0.208 61.591 61.300 0.138 0.000 1.425 100 I CB 0.064 38.003 38.000 -0.102 0.000 1.383 100 I HN 0.591 nan 8.210 nan 0.000 0.562 101 D N 4.159 124.787 120.400 0.380 0.000 2.772 101 D HA -0.308 4.332 4.640 0.000 0.000 0.233 101 D C 0.938 177.586 176.300 0.580 0.000 1.143 101 D CA 0.630 54.901 54.000 0.453 0.000 0.700 101 D CB -1.093 39.959 40.800 0.421 0.000 1.076 101 D HN 0.678 nan 8.370 nan 0.000 0.430 102 Y N 0.867 121.323 120.300 0.259 0.000 2.181 102 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 102 Y C 2.029 177.839 175.900 -0.150 0.000 1.146 102 Y CA 2.345 60.377 58.100 -0.114 0.000 1.164 102 Y CB 0.060 38.331 38.460 -0.317 0.000 0.982 102 Y HN -0.001 nan 8.280 nan 0.000 0.515 103 E N 0.134 120.237 120.200 -0.161 0.000 2.110 103 E HA -0.161 4.189 4.350 0.000 0.000 0.193 103 E C 2.094 178.588 176.600 -0.177 0.000 0.988 103 E CA 1.406 57.654 56.400 -0.254 0.000 0.804 103 E CB -0.196 29.457 29.700 -0.079 0.000 0.745 103 E HN 0.441 nan 8.360 nan 0.000 0.458 104 E N 0.072 120.275 120.200 0.004 0.000 2.150 104 E HA -0.134 4.216 4.350 0.000 0.000 0.193 104 E C 2.031 178.597 176.600 -0.057 0.000 0.985 104 E CA 0.460 56.916 56.400 0.094 0.000 0.814 104 E CB -0.156 29.739 29.700 0.325 0.000 0.752 104 E HN 0.188 nan 8.360 nan 0.000 0.466 105 L N 1.296 122.351 121.223 -0.280 0.000 2.093 105 L HA -0.113 4.227 4.340 0.000 0.000 0.208 105 L C 2.199 178.741 176.870 -0.547 0.000 1.085 105 L CA 1.587 55.935 54.840 -0.819 0.000 0.755 105 L CB -0.233 41.129 42.059 -1.162 0.000 0.904 105 L HN -0.088 nan 8.230 nan 0.000 0.435 106 R N -0.530 119.650 120.500 -0.534 0.000 2.081 106 R HA -0.204 4.137 4.340 0.000 0.000 0.235 106 R C 2.211 178.368 176.300 -0.239 0.000 1.131 106 R CA 1.487 57.332 56.100 -0.426 0.000 0.960 106 R CB -0.350 29.635 30.300 -0.524 0.000 0.856 106 R HN 0.367 nan 8.270 nan 0.000 0.436 107 E N 0.559 120.644 120.200 -0.192 0.000 2.110 107 E HA -0.190 4.160 4.350 0.000 0.000 0.193 107 E C 1.987 178.544 176.600 -0.071 0.000 0.988 107 E CA 1.305 57.648 56.400 -0.096 0.000 0.804 107 E CB 0.093 29.764 29.700 -0.049 0.000 0.745 107 E HN 0.173 nan 8.360 nan 0.000 0.458 108 Q N -0.242 119.495 119.800 -0.105 0.000 2.020 108 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 108 Q C 2.055 178.028 176.000 -0.045 0.000 0.982 108 Q CA 0.850 56.611 55.803 -0.071 0.000 0.838 108 Q CB -0.403 28.257 28.738 -0.131 0.000 0.899 108 Q HN 0.335 nan 8.270 nan 0.000 0.423 109 L N 1.038 122.215 121.223 -0.077 0.000 2.353 109 L HA -0.094 4.246 4.340 0.000 0.000 0.220 109 L C 1.982 178.924 176.870 0.121 0.000 1.133 109 L CA 1.158 56.024 54.840 0.044 0.000 0.798 109 L CB -0.958 41.117 42.059 0.025 0.000 0.922 109 L HN 0.135 nan 8.230 nan 0.000 0.445 110 S N -0.371 115.355 115.700 0.043 0.000 2.481 110 S HA -0.062 4.408 4.470 0.000 0.000 0.231 110 S C 1.617 176.254 174.600 0.062 0.000 0.996 110 S CA 1.012 59.248 58.200 0.059 0.000 0.942 110 S CB 0.013 63.218 63.200 0.007 0.000 0.768 110 S HN 0.626 nan 8.310 nan 0.000 0.520 111 S N 0.090 115.807 115.700 0.028 0.000 2.664 111 S HA 0.342 4.812 4.470 0.000 0.000 0.245 111 S C -0.061 174.508 174.600 -0.050 0.000 1.019 111 S CA -0.532 57.644 58.200 -0.040 0.000 0.996 111 S CB 0.148 63.291 63.200 -0.095 0.000 0.878 111 S HN 0.043 nan 8.310 nan 0.000 0.493 112 V N 3.334 123.277 119.914 0.048 0.000 2.370 112 V HA 0.396 4.516 4.120 0.000 0.000 0.279 112 V C 1.237 177.238 176.094 -0.154 0.000 1.029 112 V CA 0.055 62.372 62.300 0.029 0.000 0.870 112 V CB 1.320 33.274 31.823 0.218 0.000 0.984 112 V HN 0.631 nan 8.190 nan 0.000 0.451 113 S N 2.563 118.057 115.700 -0.344 0.000 2.486 113 S HA 0.186 4.656 4.470 0.000 0.000 0.220 113 S C 0.617 174.590 174.600 -1.044 0.000 1.011 113 S CA 0.343 58.182 58.200 -0.602 0.000 0.921 113 S CB 0.191 63.199 63.200 -0.320 0.000 0.785 113 S HN 1.064 nan 8.310 nan 0.000 0.517 114 S N 0.248 115.473 115.700 -0.792 0.000 2.611 114 S HA 0.708 5.178 4.470 0.000 0.000 0.270 114 S C -1.322 173.170 174.600 -0.181 0.000 1.131 114 S CA -1.031 56.719 58.200 -0.750 0.000 0.826 114 S CB 0.921 63.882 63.200 -0.399 0.000 1.095 114 S HN 0.880 nan 8.310 nan 0.000 0.461 115 F N -0.971 119.008 119.950 0.048 0.000 2.711 115 F HA 0.895 5.422 4.527 0.000 0.000 0.313 115 F C -1.216 174.737 175.800 0.255 0.000 1.141 115 F CA -1.206 56.915 58.000 0.201 0.000 0.941 115 F CB 0.678 39.873 39.000 0.324 0.000 1.349 115 F HN 0.931 nan 8.300 nan 0.000 0.464 116 E N 1.118 121.667 120.200 0.583 0.000 2.199 116 E HA 0.471 4.821 4.350 0.000 0.000 0.265 116 E C -1.198 175.590 176.600 0.313 0.000 0.882 116 E CA -0.958 55.694 56.400 0.420 0.000 0.759 116 E CB 2.309 32.156 29.700 0.245 0.000 1.148 116 E HN 0.812 nan 8.360 nan 0.000 0.412 117 R N 4.596 125.224 120.500 0.214 0.000 2.234 117 R HA 0.391 4.731 4.340 0.000 0.000 0.324 117 R C -1.213 175.168 176.300 0.134 0.000 1.054 117 R CA -0.386 55.646 56.100 -0.113 0.000 0.912 117 R CB 0.327 30.547 30.300 -0.134 0.000 1.030 117 R HN 0.634 nan 8.270 nan 0.000 0.455 118 F N -0.057 119.817 119.950 -0.126 0.000 2.626 118 F HA 0.425 4.952 4.527 0.000 0.000 0.311 118 F C -0.904 174.739 175.800 -0.261 0.000 1.088 118 F CA -1.320 56.644 58.000 -0.062 0.000 0.949 118 F CB 1.332 40.268 39.000 -0.107 0.000 1.322 118 F HN 0.357 nan 8.300 nan 0.000 0.461 119 E N 2.611 122.576 120.200 -0.392 0.000 2.220 119 E HA 0.128 4.478 4.350 0.000 0.000 0.272 119 E C 0.646 176.909 176.600 -0.561 0.000 1.099 119 E CA 0.009 55.921 56.400 -0.814 0.000 0.907 119 E CB 1.295 30.623 29.700 -0.620 0.000 1.022 119 E HN 0.793 nan 8.360 nan 0.000 0.428 120 I N 3.489 123.555 120.570 -0.841 0.000 2.703 120 I HA -0.002 4.168 4.170 0.000 0.000 0.259 120 I C -0.175 175.401 176.117 -0.900 0.000 1.151 120 I CA 0.704 61.417 61.300 -0.979 0.000 1.470 120 I CB 0.483 37.724 38.000 -1.266 0.000 1.112 120 I HN 0.361 nan 8.210 nan 0.000 0.437 121 F N 1.915 121.647 119.950 -0.364 0.000 2.824 121 F HA 0.409 4.936 4.527 0.000 0.000 0.375 121 F C -2.422 173.219 175.800 -0.265 0.000 1.190 121 F CA -2.136 55.689 58.000 -0.291 0.000 1.180 121 F CB 0.838 39.724 39.000 -0.190 0.000 1.477 121 F HN -0.165 nan 8.300 nan 0.000 0.542 122 P HA -0.076 nan 4.420 nan 0.000 0.260 122 P C 0.873 178.145 177.300 -0.046 0.000 1.172 122 P CA 0.301 63.335 63.100 -0.109 0.000 0.760 122 P CB 0.843 32.485 31.700 -0.096 0.000 0.773 123 K N 3.462 123.879 120.400 0.027 0.000 2.089 123 K HA -0.201 4.119 4.320 0.000 0.000 0.210 123 K C 0.027 176.680 176.600 0.087 0.000 1.048 123 K CA 1.498 57.861 56.287 0.127 0.000 0.926 123 K CB 0.100 32.675 32.500 0.124 0.000 0.714 123 K HN 0.537 nan 8.250 nan 0.000 0.448 124 E N 0.012 120.228 120.200 0.026 0.000 2.115 124 E HA 0.058 4.408 4.350 0.000 0.000 0.282 124 E C 0.022 176.597 176.600 -0.041 0.000 0.987 124 E CA 0.232 56.636 56.400 0.007 0.000 0.797 124 E CB 1.288 30.994 29.700 0.011 0.000 1.086 124 E HN 0.474 nan 8.360 nan 0.000 0.397 125 S N 0.995 116.658 115.700 -0.062 0.000 1.513 125 S HA -0.214 4.257 4.470 0.000 0.000 0.248 125 S C 1.322 175.797 174.600 -0.208 0.000 0.861 125 S CA 0.861 59.001 58.200 -0.100 0.000 1.179 125 S CB -1.344 61.807 63.200 -0.081 0.000 1.374 125 S HN 0.334 nan 8.310 nan 0.000 0.512 126 S N 0.540 116.016 115.700 -0.374 0.000 2.425 126 S HA 0.228 4.698 4.470 0.000 0.000 0.225 126 S C 0.203 174.201 174.600 -1.003 0.000 1.024 126 S CA 0.915 58.615 58.200 -0.834 0.000 0.951 126 S CB -0.331 62.129 63.200 -1.233 0.000 0.796 126 S HN 0.778 nan 8.310 nan 0.000 0.498 127 W N 1.383 122.642 121.300 -0.068 0.000 2.165 127 W HA 0.425 5.085 4.660 0.000 0.000 0.288 127 W C -2.489 174.029 176.519 -0.002 0.000 0.900 127 W CA -1.840 55.473 57.345 -0.053 0.000 1.914 127 W CB 0.015 29.413 29.460 -0.103 0.000 2.091 127 W HN 0.084 nan 8.180 nan 0.000 0.399 128 P HA -0.180 nan 4.420 nan 0.000 0.215 128 P C 0.992 178.312 177.300 0.033 0.000 1.153 128 P CA 1.642 64.774 63.100 0.053 0.000 0.853 128 P CB 0.350 32.056 31.700 0.010 0.000 0.788 129 N N -1.433 117.286 118.700 0.030 0.000 2.268 129 N HA 0.027 4.767 4.740 0.000 0.000 0.204 129 N C 0.086 175.323 175.510 -0.454 0.000 1.124 129 N CA 0.372 53.314 53.050 -0.181 0.000 0.838 129 N CB -0.043 38.298 38.487 -0.244 0.000 0.994 129 N HN 0.391 nan 8.380 nan 0.000 0.489 130 H N -0.241 118.778 119.070 -0.085 0.000 2.821 130 H HA 0.293 4.849 4.556 0.000 0.000 0.373 130 H C -0.295 174.970 175.328 -0.105 0.000 1.165 130 H CA -0.680 55.261 56.048 -0.177 0.000 1.154 130 H CB 1.666 31.234 29.762 -0.323 0.000 1.765 130 H HN -0.092 nan 8.280 nan 0.000 0.549 131 N N 0.667 119.358 118.700 -0.015 0.000 2.513 131 N HA 0.067 4.807 4.740 0.000 0.000 0.274 131 N C 0.731 176.211 175.510 -0.052 0.000 1.189 131 N CA 0.284 53.309 53.050 -0.041 0.000 0.975 131 N CB 1.492 39.928 38.487 -0.085 0.000 1.157 131 N HN 0.736 nan 8.380 nan 0.000 0.465 132 T N -2.670 111.857 114.554 -0.045 0.000 3.192 132 T HA 0.059 4.410 4.350 0.000 0.000 0.295 132 T C 0.475 175.140 174.700 -0.058 0.000 0.947 132 T CA -0.455 61.616 62.100 -0.049 0.000 0.916 132 T CB -0.440 68.446 68.868 0.030 0.000 1.169 132 T HN 0.468 nan 8.240 nan 0.000 0.540 133 N N 1.423 120.069 118.700 -0.090 0.000 2.383 133 N HA 0.224 4.964 4.740 0.000 0.000 0.192 133 N C 1.051 176.456 175.510 -0.176 0.000 1.141 133 N CA -0.106 52.889 53.050 -0.091 0.000 0.851 133 N CB -0.397 38.045 38.487 -0.074 0.000 0.976 133 N HN 0.463 nan 8.380 nan 0.000 0.465 134 G N 0.552 109.170 108.800 -0.303 0.000 2.225 134 G HA2 0.355 4.316 3.960 0.000 0.000 0.245 134 G HA3 0.355 4.316 3.960 0.000 0.000 0.245 134 G C 0.126 174.777 174.900 -0.415 0.000 1.249 134 G CA 0.156 44.930 45.100 -0.544 0.000 0.919 134 G HN 0.309 nan 8.290 nan 0.000 0.486 135 V N -0.070 119.661 119.914 -0.306 0.000 3.156 135 V HA 0.992 5.112 4.120 0.000 0.000 0.311 135 V C -0.123 176.016 176.094 0.076 0.000 1.208 135 V CA -0.560 61.722 62.300 -0.031 0.000 1.063 135 V CB 1.786 33.628 31.823 0.032 0.000 1.098 135 V HN 0.937 nan 8.190 nan 0.000 0.452 136 T N -0.946 113.761 114.554 0.256 0.000 2.932 136 T HA 0.666 5.017 4.350 0.000 0.000 0.318 136 T C 0.534 175.366 174.700 0.221 0.000 1.265 136 T CA 0.284 62.567 62.100 0.306 0.000 1.036 136 T CB 1.703 70.930 68.868 0.598 0.000 1.209 136 T HN 1.666 nan 8.240 nan 0.000 0.484 137 A N 2.289 125.209 122.820 0.167 0.000 2.168 137 A HA 0.421 4.742 4.320 0.000 0.000 0.215 137 A C 2.287 179.936 177.584 0.108 0.000 1.152 137 A CA 1.513 53.617 52.037 0.111 0.000 0.716 137 A CB -0.759 18.288 19.000 0.078 0.000 0.794 137 A HN 1.135 nan 8.150 nan 0.000 0.465 138 A N -1.536 121.376 122.820 0.153 0.000 2.014 138 A HA -0.003 4.317 4.320 0.000 0.000 0.218 138 A C 1.205 178.838 177.584 0.081 0.000 1.163 138 A CA 1.285 53.387 52.037 0.108 0.000 0.652 138 A CB -0.543 18.530 19.000 0.121 0.000 0.808 138 A HN 0.547 nan 8.150 nan 0.000 0.449 139 c N 1.562 120.220 118.600 0.097 0.000 3.094 139 c HA 0.485 5.055 4.570 0.000 0.000 0.262 139 c C 0.959 175.081 174.090 0.053 0.000 1.459 139 c CA -0.748 55.575 56.329 -0.009 0.000 1.570 139 c CB -1.691 40.714 42.510 -0.176 0.000 2.056 139 c HN 0.569 nan 8.230 nan 0.000 0.499 140 S N 0.000 115.744 115.700 0.073 0.000 2.617 140 S HA 0.504 4.974 4.470 0.000 0.000 0.269 140 S C -0.680 174.010 174.600 0.149 0.000 1.292 140 S CA -0.043 58.215 58.200 0.097 0.000 1.010 140 S CB 1.068 64.308 63.200 0.067 0.000 0.944 140 S HN 0.766 nan 8.310 nan 0.000 0.536 141 H N 0.225 119.307 119.070 0.019 0.000 3.042 141 H HA 0.197 4.753 4.556 0.000 0.000 0.345 141 H C -0.790 174.548 175.328 0.016 0.000 1.052 141 H CA -0.125 55.932 56.048 0.015 0.000 1.311 141 H CB 0.936 30.709 29.762 0.018 0.000 1.810 141 H HN 1.044 nan 8.280 nan 0.000 0.505 142 E N 2.787 122.744 120.200 -0.405 0.000 2.637 142 E HA -0.221 4.129 4.350 0.000 0.000 0.265 142 E C 0.776 177.314 176.600 -0.103 0.000 1.073 142 E CA 0.761 57.002 56.400 -0.266 0.000 0.778 142 E CB -1.422 28.135 29.700 -0.238 0.000 1.362 142 E HN 1.114 nan 8.360 nan 0.000 0.413 143 G N 0.114 108.875 108.800 -0.065 0.000 2.155 143 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 143 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 143 G C 0.073 174.974 174.900 0.000 0.000 0.983 143 G CA 1.127 46.213 45.100 -0.023 0.000 0.676 143 G HN 0.278 nan 8.290 nan 0.000 0.528 144 K N 0.161 120.570 120.400 0.015 0.000 2.318 144 K HA 0.585 4.905 4.320 0.000 0.000 0.249 144 K C 0.022 176.661 176.600 0.065 0.000 0.942 144 K CA -0.685 55.624 56.287 0.036 0.000 0.808 144 K CB 1.759 34.279 32.500 0.035 0.000 1.189 144 K HN 0.072 nan 8.250 nan 0.000 0.428 145 S N 1.090 116.827 115.700 0.062 0.000 2.552 145 S HA 0.093 4.563 4.470 0.000 0.000 0.289 145 S C -0.050 174.614 174.600 0.106 0.000 1.304 145 S CA 0.017 58.268 58.200 0.085 0.000 1.063 145 S CB 0.641 63.881 63.200 0.067 0.000 0.848 145 S HN 0.579 nan 8.310 nan 0.000 0.499 146 S N 1.176 116.961 115.700 0.143 0.000 3.144 146 S HA 0.882 5.352 4.470 0.000 0.000 0.325 146 S C -1.861 172.904 174.600 0.275 0.000 1.161 146 S CA -0.567 57.733 58.200 0.168 0.000 0.920 146 S CB 0.744 64.030 63.200 0.143 0.000 1.340 146 S HN 0.526 nan 8.310 nan 0.000 0.681 147 F N 0.035 119.984 119.950 -0.002 0.000 2.773 147 F HA 0.548 5.075 4.527 0.000 0.000 0.314 147 F C -1.700 174.070 175.800 -0.050 0.000 1.160 147 F CA -1.086 56.892 58.000 -0.038 0.000 0.920 147 F CB 0.502 39.567 39.000 0.107 0.000 1.323 147 F HN 0.653 nan 8.300 nan 0.000 0.457 148 Y N 3.512 123.447 120.300 -0.608 0.000 2.903 148 Y HA 0.076 4.627 4.550 0.000 0.000 0.338 148 Y C 1.595 177.429 175.900 -0.110 0.000 1.265 148 Y CA 0.194 58.056 58.100 -0.396 0.000 1.532 148 Y CB 0.282 38.388 38.460 -0.590 0.000 1.293 148 Y HN 0.321 nan 8.280 nan 0.000 0.609 149 R N 1.378 121.929 120.500 0.085 0.000 2.193 149 R HA -0.047 4.294 4.340 0.000 0.000 0.213 149 R C 0.474 176.829 176.300 0.091 0.000 1.055 149 R CA 0.707 56.839 56.100 0.053 0.000 0.995 149 R CB -0.248 30.021 30.300 -0.052 0.000 0.893 149 R HN 0.648 nan 8.270 nan 0.000 0.459 150 N N 0.163 118.918 118.700 0.091 0.000 2.236 150 N HA 0.151 4.891 4.740 0.000 0.000 0.196 150 N C 0.178 175.769 175.510 0.137 0.000 1.114 150 N CA 0.211 53.334 53.050 0.122 0.000 0.859 150 N CB 0.890 39.389 38.487 0.020 0.000 0.982 150 N HN 0.112 nan 8.380 nan 0.000 0.493 151 L N 0.186 121.510 121.223 0.168 0.000 2.309 151 L HA 0.564 4.905 4.340 0.000 0.000 0.261 151 L C -0.680 176.429 176.870 0.398 0.000 1.021 151 L CA -0.746 54.219 54.840 0.208 0.000 0.823 151 L CB 2.536 44.667 42.059 0.120 0.000 1.366 151 L HN -0.233 nan 8.230 nan 0.000 0.423 152 L N 0.817 122.233 121.223 0.321 0.000 2.409 152 L HA 0.375 4.715 4.340 0.000 0.000 0.272 152 L C -1.427 175.510 176.870 0.111 0.000 0.980 152 L CA -0.382 54.601 54.840 0.239 0.000 0.826 152 L CB 2.484 44.587 42.059 0.073 0.000 1.268 152 L HN 0.596 nan 8.230 nan 0.000 0.407 153 W N 6.363 127.488 121.300 -0.291 0.000 2.416 153 W HA 0.351 5.011 4.660 0.000 0.000 0.318 153 W C -1.017 175.319 176.519 -0.305 0.000 1.150 153 W CA -0.846 56.243 57.345 -0.426 0.000 1.392 153 W CB 0.474 29.422 29.460 -0.854 0.000 1.311 153 W HN 0.294 nan 8.180 nan 0.000 0.436 154 L N 7.167 128.476 121.223 0.144 0.000 2.305 154 L HA 0.435 4.775 4.340 0.000 0.000 0.281 154 L C 0.916 177.965 176.870 0.298 0.000 1.085 154 L CA -0.153 54.683 54.840 -0.007 0.000 0.813 154 L CB 1.010 42.867 42.059 -0.335 0.000 1.157 154 L HN 0.371 nan 8.230 nan 0.000 0.436 155 T N -1.911 112.725 114.554 0.137 0.000 2.838 155 T HA 0.294 4.644 4.350 0.000 0.000 0.292 155 T C -0.434 174.363 174.700 0.162 0.000 1.113 155 T CA -0.952 61.257 62.100 0.183 0.000 1.008 155 T CB 1.998 70.756 68.868 -0.184 0.000 1.259 155 T HN 0.533 nan 8.240 nan 0.000 0.520 156 E N 0.943 121.257 120.200 0.189 0.000 2.467 156 E HA 0.018 4.368 4.350 0.000 0.000 0.264 156 E C -0.811 175.770 176.600 -0.032 0.000 1.020 156 E CA 0.202 56.670 56.400 0.114 0.000 0.945 156 E CB 0.520 30.263 29.700 0.072 0.000 0.942 156 E HN 0.732 nan 8.360 nan 0.000 0.449 157 K N 3.306 123.659 120.400 -0.079 0.000 2.545 157 K HA 0.121 4.442 4.320 0.000 0.000 0.252 157 K C -1.007 175.545 176.600 -0.080 0.000 0.948 157 K CA -0.280 55.949 56.287 -0.096 0.000 0.827 157 K CB 0.466 32.884 32.500 -0.136 0.000 1.128 157 K HN 0.605 nan 8.250 nan 0.000 0.429 158 E N 2.516 122.679 120.200 -0.062 0.000 2.271 158 E HA -0.234 4.117 4.350 0.000 0.000 0.223 158 E C 0.383 176.960 176.600 -0.040 0.000 1.223 158 E CA 0.541 56.912 56.400 -0.049 0.000 0.704 158 E CB -1.655 28.015 29.700 -0.050 0.000 1.194 158 E HN 1.170 nan 8.360 nan 0.000 0.375 159 G N -0.293 108.487 108.800 -0.034 0.000 2.166 159 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 159 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 159 G C 0.080 174.979 174.900 -0.002 0.000 0.986 159 G CA 0.757 45.845 45.100 -0.019 0.000 0.683 159 G HN 0.838 nan 8.290 nan 0.000 0.527 160 S N -1.416 114.280 115.700 -0.006 0.000 2.536 160 S HA 0.636 5.106 4.470 0.000 0.000 0.271 160 S C -1.218 173.399 174.600 0.028 0.000 1.134 160 S CA -0.585 57.625 58.200 0.016 0.000 0.897 160 S CB 1.526 64.716 63.200 -0.017 0.000 1.094 160 S HN 0.979 nan 8.310 nan 0.000 0.473 161 Y N 4.630 124.911 120.300 -0.032 0.000 2.749 161 Y HA 0.469 5.019 4.550 0.000 0.000 0.343 161 Y C -2.579 173.340 175.900 0.031 0.000 1.015 161 Y CA -2.025 56.081 58.100 0.010 0.000 1.270 161 Y CB 1.057 39.602 38.460 0.142 0.000 1.097 161 Y HN 0.497 nan 8.280 nan 0.000 0.571 162 P HA 0.012 nan 4.420 nan 0.000 0.270 162 P C -1.048 176.419 177.300 0.279 0.000 1.223 162 P CA -0.297 62.849 63.100 0.078 0.000 0.785 162 P CB 0.705 32.361 31.700 -0.074 0.000 0.923 163 K N 2.111 122.632 120.400 0.202 0.000 2.383 163 K HA 0.194 4.514 4.320 0.000 0.000 0.286 163 K C -0.285 176.420 176.600 0.174 0.000 1.051 163 K CA -0.333 56.063 56.287 0.182 0.000 0.974 163 K CB -0.426 32.148 32.500 0.124 0.000 0.968 163 K HN 0.299 nan 8.250 nan 0.000 0.475 164 L N 1.671 122.986 121.223 0.153 0.000 2.334 164 L HA 0.640 4.980 4.340 0.000 0.000 0.272 164 L C -0.844 176.083 176.870 0.096 0.000 1.020 164 L CA -0.373 54.543 54.840 0.126 0.000 0.812 164 L CB 1.491 43.564 42.059 0.024 0.000 1.264 164 L HN 0.535 nan 8.230 nan 0.000 0.439 165 K N 1.901 122.364 120.400 0.104 0.000 2.656 165 K HA 0.448 4.769 4.320 0.000 0.000 0.253 165 K C -1.741 174.903 176.600 0.075 0.000 1.002 165 K CA -0.421 55.924 56.287 0.097 0.000 0.880 165 K CB 0.930 33.480 32.500 0.084 0.000 1.232 165 K HN 0.854 nan 8.250 nan 0.000 0.456 166 N N 1.438 120.191 118.700 0.087 0.000 2.258 166 N HA 0.389 5.129 4.740 0.000 0.000 0.299 166 N C -1.566 174.097 175.510 0.256 0.000 1.047 166 N CA -0.270 52.786 53.050 0.010 0.000 0.814 166 N CB 2.262 40.476 38.487 -0.455 0.000 1.413 166 N HN 0.698 nan 8.380 nan 0.000 0.478 167 S N 1.018 116.919 115.700 0.334 0.000 2.599 167 S HA 0.643 5.113 4.470 0.000 0.000 0.287 167 S C -1.398 173.457 174.600 0.424 0.000 1.105 167 S CA -0.712 57.725 58.200 0.395 0.000 0.899 167 S CB 2.283 65.601 63.200 0.197 0.000 1.100 167 S HN 0.524 nan 8.310 nan 0.000 0.482 168 Y N 0.784 121.186 120.300 0.170 0.000 2.421 168 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 168 Y C -1.735 174.178 175.900 0.021 0.000 0.996 168 Y CA -0.977 57.117 58.100 -0.010 0.000 1.046 168 Y CB 1.570 39.880 38.460 -0.250 0.000 1.226 168 Y HN 0.688 nan 8.280 nan 0.000 0.445 169 V N 5.903 125.329 119.914 -0.814 0.000 2.370 169 V HA 0.214 4.334 4.120 0.000 0.000 0.279 169 V C -0.171 175.298 176.094 -1.041 0.000 1.029 169 V CA -0.919 60.993 62.300 -0.647 0.000 0.870 169 V CB 1.164 32.790 31.823 -0.329 0.000 0.984 169 V HN 0.772 nan 8.190 nan 0.000 0.451 170 N N 4.676 123.034 118.700 -0.570 0.000 2.402 170 N HA 0.127 4.867 4.740 0.000 0.000 0.259 170 N C 0.351 175.769 175.510 -0.154 0.000 1.167 170 N CA 0.200 53.097 53.050 -0.254 0.000 0.949 170 N CB 0.337 38.856 38.487 0.054 0.000 1.212 170 N HN 0.624 nan 8.380 nan 0.000 0.493 171 K N 2.414 122.721 120.400 -0.155 0.000 2.514 171 K HA 0.189 4.509 4.320 0.000 0.000 0.207 171 K C 0.712 177.266 176.600 -0.076 0.000 1.035 171 K CA -0.305 55.921 56.287 -0.103 0.000 1.113 171 K CB 0.680 33.111 32.500 -0.115 0.000 0.846 171 K HN 0.274 nan 8.250 nan 0.000 0.491 172 K N -0.172 120.193 120.400 -0.059 0.000 2.365 172 K HA 0.034 4.354 4.320 0.000 0.000 0.197 172 K C 1.117 177.698 176.600 -0.032 0.000 1.042 172 K CA 0.811 57.049 56.287 -0.081 0.000 0.987 172 K CB 0.351 32.788 32.500 -0.106 0.000 0.779 172 K HN 0.418 nan 8.250 nan 0.000 0.484 173 G N 1.872 110.667 108.800 -0.008 0.000 2.147 173 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 173 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 173 G C -0.123 174.793 174.900 0.028 0.000 1.005 173 G CA 0.727 45.831 45.100 0.006 0.000 0.713 173 G HN 0.341 nan 8.290 nan 0.000 0.515 174 K N -0.749 119.680 120.400 0.048 0.000 2.548 174 K HA 0.435 4.755 4.320 0.000 0.000 0.282 174 K C -0.434 176.231 176.600 0.109 0.000 1.006 174 K CA -1.020 55.311 56.287 0.074 0.000 0.892 174 K CB 1.587 34.136 32.500 0.081 0.000 1.499 174 K HN 0.181 nan 8.250 nan 0.000 0.433 175 E N 0.877 121.151 120.200 0.124 0.000 2.392 175 E HA 0.156 4.506 4.350 0.000 0.000 0.264 175 E C -0.897 175.825 176.600 0.203 0.000 1.024 175 E CA -0.203 56.291 56.400 0.156 0.000 0.903 175 E CB 0.972 30.762 29.700 0.151 0.000 0.963 175 E HN 0.059 nan 8.360 nan 0.000 0.432 176 V N 4.360 124.417 119.914 0.238 0.000 2.378 176 V HA 0.126 4.247 4.120 0.000 0.000 0.288 176 V C -0.563 175.690 176.094 0.266 0.000 1.016 176 V CA -0.791 61.682 62.300 0.289 0.000 0.840 176 V CB 1.318 33.366 31.823 0.374 0.000 0.994 176 V HN 0.468 nan 8.190 nan 0.000 0.431 177 L N 7.859 129.240 121.223 0.263 0.000 2.313 177 L HA 0.519 4.859 4.340 0.000 0.000 0.282 177 L C -0.339 176.692 176.870 0.267 0.000 1.092 177 L CA 0.656 55.660 54.840 0.273 0.000 0.831 177 L CB 1.042 43.221 42.059 0.201 0.000 1.159 177 L HN 0.425 nan 8.230 nan 0.000 0.442 178 V N 6.615 126.723 119.914 0.324 0.000 2.495 178 V HA 0.547 4.667 4.120 0.000 0.000 0.298 178 V C -0.193 176.189 176.094 0.480 0.000 1.031 178 V CA -0.545 61.962 62.300 0.345 0.000 0.871 178 V CB 1.617 33.681 31.823 0.403 0.000 0.988 178 V HN 0.644 nan 8.190 nan 0.000 0.432 179 L N 4.423 125.881 121.223 0.391 0.000 2.354 179 L HA 0.892 5.232 4.340 0.000 0.000 0.264 179 L C -0.662 176.441 176.870 0.388 0.000 1.008 179 L CA -0.091 54.906 54.840 0.261 0.000 0.819 179 L CB 1.988 44.098 42.059 0.085 0.000 1.339 179 L HN 0.893 nan 8.230 nan 0.000 0.420 180 W N 0.153 121.499 121.300 0.078 0.000 2.937 180 W HA 0.842 5.502 4.660 0.000 0.000 0.360 180 W C -0.930 175.563 176.519 -0.044 0.000 1.215 180 W CA -1.038 56.316 57.345 0.016 0.000 1.183 180 W CB 0.835 30.368 29.460 0.121 0.000 1.458 180 W HN 0.667 nan 8.180 nan 0.000 0.574 181 G N 0.835 109.661 108.800 0.044 0.000 2.680 181 G HA2 0.755 4.715 3.960 0.000 0.000 0.290 181 G HA3 0.755 4.715 3.960 0.000 0.000 0.290 181 G C -2.136 172.686 174.900 -0.130 0.000 1.355 181 G CA -1.111 43.858 45.100 -0.217 0.000 0.903 181 G HN 0.517 nan 8.290 nan 0.000 0.474 182 I N 1.173 121.617 120.570 -0.210 0.000 2.447 182 I HA 0.278 4.448 4.170 0.000 0.000 0.287 182 I C -0.481 175.452 176.117 -0.306 0.000 1.023 182 I CA -0.699 60.455 61.300 -0.243 0.000 1.083 182 I CB 1.501 39.403 38.000 -0.164 0.000 1.245 182 I HN 0.585 nan 8.210 nan 0.000 0.434 183 H N 6.587 125.385 119.070 -0.453 0.000 2.502 183 H HA 0.335 4.891 4.556 0.000 0.000 0.327 183 H C -1.002 174.107 175.328 -0.364 0.000 1.099 183 H CA -0.270 55.567 56.048 -0.352 0.000 1.323 183 H CB 0.975 30.564 29.762 -0.289 0.000 1.450 183 H HN 0.497 nan 8.280 nan 0.000 0.502 184 H N 6.101 124.785 119.070 -0.644 0.000 2.725 184 H HA 0.220 4.776 4.556 0.000 0.000 0.283 184 H C -2.411 172.671 175.328 -0.411 0.000 1.110 184 H CA -1.725 54.095 56.048 -0.379 0.000 1.289 184 H CB 1.341 31.016 29.762 -0.144 0.000 1.400 184 H HN 0.502 nan 8.280 nan 0.000 0.493 185 P HA -0.015 nan 4.420 nan 0.000 0.269 185 P C -1.655 175.701 177.300 0.092 0.000 1.215 185 P CA -1.053 62.087 63.100 0.067 0.000 0.780 185 P CB 0.940 32.753 31.700 0.189 0.000 0.898 186 P HA -0.053 nan 4.420 nan 0.000 0.231 186 P C -0.391 176.954 177.300 0.075 0.000 1.168 186 P CA 1.230 64.385 63.100 0.091 0.000 0.779 186 P CB 0.354 32.112 31.700 0.097 0.000 0.844 187 N N -1.445 117.303 118.700 0.080 0.000 2.494 187 N HA 0.077 4.817 4.740 0.000 0.000 0.270 187 N C 0.619 176.169 175.510 0.066 0.000 1.285 187 N CA -0.397 52.691 53.050 0.063 0.000 0.812 187 N CB 1.146 39.664 38.487 0.052 0.000 1.557 187 N HN -0.271 nan 8.380 nan 0.000 0.487 188 S N 0.243 115.976 115.700 0.054 0.000 2.419 188 S HA -0.214 4.256 4.470 0.000 0.000 0.233 188 S C 1.582 176.209 174.600 0.044 0.000 1.016 188 S CA 0.972 59.203 58.200 0.052 0.000 0.974 188 S CB -0.280 62.945 63.200 0.041 0.000 0.786 188 S HN 0.691 nan 8.310 nan 0.000 0.492 189 K N 1.357 121.778 120.400 0.035 0.000 2.026 189 K HA -0.159 4.161 4.320 0.000 0.000 0.208 189 K C 2.415 179.024 176.600 0.016 0.000 1.048 189 K CA 1.644 57.944 56.287 0.022 0.000 0.929 189 K CB -0.310 32.200 32.500 0.017 0.000 0.713 189 K HN 0.631 nan 8.250 nan 0.000 0.439 190 E N 0.262 120.481 120.200 0.032 0.000 2.110 190 E HA -0.288 4.063 4.350 0.000 0.000 0.193 190 E C 2.073 178.682 176.600 0.015 0.000 0.988 190 E CA 1.370 57.787 56.400 0.027 0.000 0.804 190 E CB 0.012 29.763 29.700 0.085 0.000 0.745 190 E HN 0.259 nan 8.360 nan 0.000 0.458 191 Q N 0.334 120.179 119.800 0.075 0.000 2.135 191 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 191 Q C 2.075 178.111 176.000 0.061 0.000 0.981 191 Q CA 1.779 57.662 55.803 0.133 0.000 0.856 191 Q CB -0.031 28.791 28.738 0.140 0.000 0.902 191 Q HN 0.276 nan 8.270 nan 0.000 0.425 192 Q N 0.440 120.254 119.800 0.023 0.000 1.990 192 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 192 Q C 1.793 177.768 176.000 -0.040 0.000 0.980 192 Q CA 1.708 57.514 55.803 0.004 0.000 0.832 192 Q CB -0.675 28.067 28.738 0.008 0.000 0.897 192 Q HN 0.756 nan 8.270 nan 0.000 0.427 193 N N 0.559 119.218 118.700 -0.068 0.000 2.381 193 N HA -0.109 4.631 4.740 0.000 0.000 0.182 193 N C 1.828 177.229 175.510 -0.182 0.000 1.025 193 N CA 0.767 53.758 53.050 -0.098 0.000 0.888 193 N CB -0.275 38.160 38.487 -0.086 0.000 0.965 193 N HN 0.241 nan 8.380 nan 0.000 0.438 194 L N -1.071 119.957 121.223 -0.325 0.000 2.168 194 L HA 0.045 4.385 4.340 0.000 0.000 0.203 194 L C 1.081 177.555 176.870 -0.661 0.000 1.078 194 L CA 0.896 55.356 54.840 -0.634 0.000 0.780 194 L CB -0.170 41.263 42.059 -1.044 0.000 0.939 194 L HN 0.068 nan 8.230 nan 0.000 0.451 195 Y N -2.245 118.052 120.300 -0.005 0.000 2.527 195 Y HA 0.160 4.710 4.550 0.000 0.000 0.247 195 Y C 1.190 177.044 175.900 -0.077 0.000 1.138 195 Y CA -0.564 57.464 58.100 -0.120 0.000 1.228 195 Y CB 0.572 38.820 38.460 -0.353 0.000 1.252 195 Y HN -0.014 nan 8.280 nan 0.000 0.531 196 Q N -0.877 118.957 119.800 0.058 0.000 2.108 196 Q HA -0.278 4.062 4.340 0.000 0.000 0.173 196 Q C -0.663 175.366 176.000 0.048 0.000 2.879 196 Q CA 1.915 57.751 55.803 0.054 0.000 0.364 196 Q CB -1.651 27.138 28.738 0.085 0.000 0.359 196 Q HN 0.530 nan 8.270 nan 0.000 0.457 197 N N 1.262 119.987 118.700 0.042 0.000 2.488 197 N HA 0.226 4.966 4.740 0.000 0.000 0.274 197 N C 0.905 176.435 175.510 0.033 0.000 1.111 197 N CA 0.414 53.481 53.050 0.029 0.000 0.974 197 N CB 0.786 39.276 38.487 0.005 0.000 1.089 197 N HN 0.288 nan 8.380 nan 0.000 0.465 198 E N 1.532 121.754 120.200 0.037 0.000 2.230 198 E HA 0.011 4.361 4.350 0.000 0.000 0.192 198 E C -0.384 176.240 176.600 0.039 0.000 0.987 198 E CA 0.587 57.012 56.400 0.041 0.000 0.841 198 E CB 0.278 30.000 29.700 0.037 0.000 0.783 198 E HN 0.445 nan 8.360 nan 0.000 0.481 199 N N 1.134 119.858 118.700 0.040 0.000 3.112 199 N HA 0.237 4.977 4.740 0.000 0.000 0.270 199 N C -1.152 174.399 175.510 0.069 0.000 1.385 199 N CA -0.032 53.049 53.050 0.051 0.000 0.986 199 N CB 1.447 39.966 38.487 0.053 0.000 1.261 199 N HN 0.079 nan 8.380 nan 0.000 0.495 200 A N 1.361 124.194 122.820 0.023 0.000 2.252 200 A HA 0.718 5.038 4.320 0.000 0.000 0.305 200 A C -0.664 176.953 177.584 0.054 0.000 1.097 200 A CA -0.258 51.756 52.037 -0.039 0.000 0.849 200 A CB 0.535 19.409 19.000 -0.210 0.000 1.142 200 A HN 0.528 nan 8.150 nan 0.000 0.499 201 Y N -2.807 117.445 120.300 -0.081 0.000 2.656 201 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 201 Y C -1.485 174.397 175.900 -0.030 0.000 1.179 201 Y CA -1.402 56.674 58.100 -0.039 0.000 1.050 201 Y CB 0.800 39.249 38.460 -0.018 0.000 1.308 201 Y HN 0.494 nan 8.280 nan 0.000 0.456 202 V N 2.119 122.108 119.914 0.125 0.000 2.638 202 V HA 0.696 4.816 4.120 0.000 0.000 0.306 202 V C -0.824 175.474 176.094 0.340 0.000 1.052 202 V CA -0.503 61.838 62.300 0.069 0.000 0.885 202 V CB 1.671 33.499 31.823 0.010 0.000 0.999 202 V HN 0.899 nan 8.190 nan 0.000 0.424 203 S N 3.431 119.261 115.700 0.217 0.000 2.521 203 S HA 0.877 5.347 4.470 0.000 0.000 0.295 203 S C -1.268 173.307 174.600 -0.043 0.000 1.098 203 S CA -0.425 57.873 58.200 0.164 0.000 0.999 203 S CB 1.726 65.042 63.200 0.192 0.000 1.034 203 S HN 0.543 nan 8.310 nan 0.000 0.483 204 V N 4.806 124.670 119.914 -0.084 0.000 2.623 204 V HA 0.731 4.851 4.120 0.000 0.000 0.304 204 V C -0.569 175.463 176.094 -0.104 0.000 1.054 204 V CA -0.605 61.449 62.300 -0.409 0.000 0.882 204 V CB 1.453 32.835 31.823 -0.735 0.000 1.002 204 V HN 0.950 nan 8.190 nan 0.000 0.424 205 V N 1.613 121.447 119.914 -0.133 0.000 3.049 205 V HA 1.039 5.159 4.120 0.000 0.000 0.309 205 V C -0.343 175.771 176.094 0.033 0.000 1.148 205 V CA -0.034 62.278 62.300 0.020 0.000 0.990 205 V CB 1.956 33.770 31.823 -0.016 0.000 1.039 205 V HN 0.999 nan 8.190 nan 0.000 0.430 206 T N -0.893 113.722 114.554 0.103 0.000 2.626 206 T HA 0.463 4.813 4.350 0.000 0.000 0.279 206 T C 0.779 175.524 174.700 0.075 0.000 0.983 206 T CA 0.208 62.363 62.100 0.091 0.000 1.059 206 T CB 1.180 70.124 68.868 0.126 0.000 1.396 206 T HN 0.710 nan 8.240 nan 0.000 0.519 207 S N 0.746 116.487 115.700 0.069 0.000 2.481 207 S HA 0.033 4.503 4.470 0.000 0.000 0.231 207 S C 1.313 175.946 174.600 0.055 0.000 0.996 207 S CA 1.122 59.352 58.200 0.050 0.000 0.942 207 S CB -0.757 62.469 63.200 0.042 0.000 0.768 207 S HN 0.851 nan 8.310 nan 0.000 0.520 208 N N -1.337 117.416 118.700 0.089 0.000 2.184 208 N HA 0.138 4.878 4.740 0.000 0.000 0.234 208 N C -0.560 175.029 175.510 0.131 0.000 1.282 208 N CA -0.414 52.689 53.050 0.087 0.000 0.877 208 N CB 0.316 38.856 38.487 0.089 0.000 1.184 208 N HN 0.264 nan 8.380 nan 0.000 0.510 209 Y N 1.336 121.640 120.300 0.005 0.000 2.391 209 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 209 Y C -1.625 174.258 175.900 -0.029 0.000 0.965 209 Y CA -1.091 57.009 58.100 -0.000 0.000 1.067 209 Y CB 1.786 40.264 38.460 0.030 0.000 1.199 209 Y HN 0.049 nan 8.280 nan 0.000 0.450 210 N N 5.098 123.451 118.700 -0.577 0.000 2.594 210 N HA 0.336 5.076 4.740 0.000 0.000 0.280 210 N C -1.985 173.201 175.510 -0.540 0.000 1.156 210 N CA -0.533 52.286 53.050 -0.386 0.000 0.831 210 N CB 1.020 39.376 38.487 -0.218 0.000 1.379 210 N HN 0.857 nan 8.380 nan 0.000 0.536 211 R N 1.960 122.188 120.500 -0.453 0.000 2.698 211 R HA 0.540 4.881 4.340 0.000 0.000 0.275 211 R C -1.334 174.688 176.300 -0.464 0.000 1.001 211 R CA -0.741 55.057 56.100 -0.505 0.000 0.896 211 R CB 1.683 31.633 30.300 -0.584 0.000 1.218 211 R HN 0.477 nan 8.270 nan 0.000 0.462 212 R N 3.480 123.620 120.500 -0.599 0.000 2.599 212 R HA 0.451 4.791 4.340 0.000 0.000 0.295 212 R C -1.546 174.386 176.300 -0.612 0.000 0.963 212 R CA -0.443 55.420 56.100 -0.394 0.000 0.883 212 R CB 0.965 31.143 30.300 -0.204 0.000 1.171 212 R HN 0.392 nan 8.270 nan 0.000 0.450 213 F N 1.002 120.949 119.950 -0.005 0.000 2.507 213 F HA 0.417 4.944 4.527 0.000 0.000 0.325 213 F C 0.015 175.834 175.800 0.032 0.000 1.116 213 F CA -0.643 57.351 58.000 -0.010 0.000 0.930 213 F CB 2.562 41.526 39.000 -0.060 0.000 1.146 213 F HN 0.258 nan 8.300 nan 0.000 0.447 214 T N 3.385 118.062 114.554 0.205 0.000 2.841 214 T HA 0.469 4.819 4.350 0.000 0.000 0.283 214 T C -2.741 172.063 174.700 0.173 0.000 1.000 214 T CA -1.640 60.548 62.100 0.147 0.000 0.977 214 T CB 1.896 70.823 68.868 0.098 0.000 0.979 214 T HN 0.143 nan 8.240 nan 0.000 0.446 215 P HA 0.234 nan 4.420 nan 0.000 0.271 215 P C -0.620 176.810 177.300 0.216 0.000 1.216 215 P CA -0.245 62.908 63.100 0.089 0.000 0.771 215 P CB 0.468 32.152 31.700 -0.026 0.000 0.864 216 E N 2.839 123.271 120.200 0.386 0.000 2.207 216 E HA 0.293 4.643 4.350 0.000 0.000 0.250 216 E C -0.613 176.070 176.600 0.139 0.000 0.890 216 E CA -0.648 55.851 56.400 0.165 0.000 0.749 216 E CB 0.762 30.488 29.700 0.043 0.000 1.193 216 E HN 0.291 nan 8.360 nan 0.000 0.423 217 I N 2.801 123.432 120.570 0.101 0.000 2.371 217 I HA 0.447 4.617 4.170 0.000 0.000 0.290 217 I C 0.071 176.221 176.117 0.054 0.000 1.028 217 I CA 0.096 61.444 61.300 0.081 0.000 1.345 217 I CB 1.324 39.369 38.000 0.075 0.000 1.407 217 I HN 0.545 nan 8.210 nan 0.000 0.501 218 A N 4.823 127.672 122.820 0.050 0.000 2.590 218 A HA 0.511 4.831 4.320 0.000 0.000 0.296 218 A C -0.977 176.631 177.584 0.039 0.000 1.050 218 A CA -0.909 51.150 52.037 0.037 0.000 0.697 218 A CB 0.651 19.665 19.000 0.024 0.000 1.277 218 A HN 0.596 nan 8.150 nan 0.000 0.411 219 E N 0.895 121.115 120.200 0.034 0.000 2.392 219 E HA 0.454 4.804 4.350 0.000 0.000 0.264 219 E C -0.186 176.432 176.600 0.029 0.000 1.024 219 E CA 0.141 56.561 56.400 0.035 0.000 0.903 219 E CB 0.602 30.319 29.700 0.029 0.000 0.963 219 E HN 0.504 nan 8.360 nan 0.000 0.432 220 R N 2.415 122.933 120.500 0.031 0.000 2.774 220 R HA 0.402 4.743 4.340 0.000 0.000 0.272 220 R C -2.659 173.653 176.300 0.020 0.000 1.000 220 R CA -2.098 54.016 56.100 0.023 0.000 0.906 220 R CB 0.675 30.988 30.300 0.023 0.000 1.227 220 R HN 0.340 nan 8.270 nan 0.000 0.468 221 P HA 0.039 nan 4.420 nan 0.000 0.269 221 P C -0.881 176.424 177.300 0.008 0.000 1.215 221 P CA -0.148 62.959 63.100 0.010 0.000 0.780 221 P CB 0.543 32.247 31.700 0.007 0.000 0.898 222 K N 0.845 121.249 120.400 0.006 0.000 2.270 222 K HA 0.402 4.722 4.320 0.000 0.000 0.276 222 K C -0.779 175.814 176.600 -0.012 0.000 1.023 222 K CA -0.447 55.839 56.287 -0.001 0.000 0.955 222 K CB 0.659 33.161 32.500 0.004 0.000 0.975 222 K HN 0.144 nan 8.250 nan 0.000 0.471 223 V N 3.956 123.851 119.914 -0.031 0.000 2.525 223 V HA 0.278 4.398 4.120 0.000 0.000 0.299 223 V C 0.060 176.118 176.094 -0.060 0.000 1.034 223 V CA -0.847 61.431 62.300 -0.037 0.000 0.863 223 V CB 1.334 33.135 31.823 -0.037 0.000 0.999 223 V HN 0.852 nan 8.190 nan 0.000 0.423 224 R N 3.185 123.662 120.500 -0.038 0.000 3.525 224 R HA -0.184 4.156 4.340 0.000 0.000 0.276 224 R C 0.135 176.415 176.300 -0.033 0.000 1.116 224 R CA 0.727 56.806 56.100 -0.035 0.000 0.745 224 R CB -1.213 29.058 30.300 -0.047 0.000 1.185 224 R HN 0.973 nan 8.270 nan 0.000 0.454 225 D N -1.596 118.792 120.400 -0.020 0.000 3.079 225 D HA -0.172 4.468 4.640 0.000 0.000 0.214 225 D C -0.423 175.875 176.300 -0.004 0.000 1.145 225 D CA 1.501 55.498 54.000 -0.004 0.000 0.958 225 D CB -0.375 40.432 40.800 0.011 0.000 1.117 225 D HN 0.390 nan 8.370 nan 0.000 0.416 226 Q N -0.929 118.845 119.800 -0.044 0.000 2.337 226 Q HA 0.714 5.054 4.340 0.000 0.000 0.266 226 Q C 0.745 176.733 176.000 -0.020 0.000 1.023 226 Q CA -0.057 55.721 55.803 -0.043 0.000 0.829 226 Q CB 1.939 30.549 28.738 -0.214 0.000 1.306 226 Q HN 0.072 nan 8.270 nan 0.000 0.449 227 A N 1.988 124.838 122.820 0.049 0.000 2.147 227 A HA 0.283 4.603 4.320 0.000 0.000 0.211 227 A C 0.994 178.636 177.584 0.097 0.000 1.160 227 A CA 0.791 52.863 52.037 0.059 0.000 0.781 227 A CB -0.013 19.029 19.000 0.070 0.000 0.842 227 A HN 0.654 nan 8.150 nan 0.000 0.475 228 G N -0.368 108.540 108.800 0.180 0.000 2.634 228 G HA2 0.486 4.446 3.960 0.000 0.000 0.255 228 G HA3 0.486 4.446 3.960 0.000 0.000 0.255 228 G C -0.178 174.886 174.900 0.273 0.000 1.205 228 G CA -0.432 44.857 45.100 0.316 0.000 0.884 228 G HN 0.241 nan 8.290 nan 0.000 0.549 229 R N -0.580 120.129 120.500 0.349 0.000 2.698 229 R HA 0.459 4.800 4.340 0.000 0.000 0.275 229 R C -1.094 175.429 176.300 0.372 0.000 1.001 229 R CA -0.744 55.548 56.100 0.320 0.000 0.896 229 R CB 2.137 32.514 30.300 0.128 0.000 1.218 229 R HN 0.540 nan 8.270 nan 0.000 0.462 230 M N 2.099 121.881 119.600 0.304 0.000 2.151 230 M HA 0.362 4.842 4.480 0.000 0.000 0.290 230 M C -1.093 174.965 176.300 -0.404 0.000 0.965 230 M CA -0.686 54.572 55.300 -0.071 0.000 0.930 230 M CB 1.905 34.390 32.600 -0.191 0.000 1.560 230 M HN 0.295 nan 8.290 nan 0.000 0.438 231 N N 2.838 121.345 118.700 -0.321 0.000 2.456 231 N HA 0.420 5.160 4.740 0.000 0.000 0.288 231 N C -1.721 173.320 175.510 -0.781 0.000 1.059 231 N CA -0.032 52.786 53.050 -0.386 0.000 0.946 231 N CB 0.995 39.478 38.487 -0.007 0.000 1.150 231 N HN 0.393 nan 8.380 nan 0.000 0.479 232 Y N 1.487 121.379 120.300 -0.682 0.000 2.360 232 Y HA 0.465 5.015 4.550 0.000 0.000 0.337 232 Y C -0.367 174.791 175.900 -1.237 0.000 1.039 232 Y CA -0.624 56.928 58.100 -0.914 0.000 1.109 232 Y CB 0.944 38.694 38.460 -1.182 0.000 1.201 232 Y HN 0.395 nan 8.280 nan 0.000 0.458 233 Y N 1.237 121.053 120.300 -0.808 0.000 2.605 233 Y HA 0.577 5.127 4.550 0.000 0.000 0.343 233 Y C -0.702 174.588 175.900 -1.016 0.000 1.036 233 Y CA -1.803 55.776 58.100 -0.869 0.000 1.065 233 Y CB 2.071 39.920 38.460 -1.018 0.000 1.288 233 Y HN 0.694 nan 8.280 nan 0.000 0.481 234 W N -0.569 120.373 121.300 -0.597 0.000 3.074 234 W HA 0.732 5.392 4.660 0.000 0.000 0.332 234 W C -1.993 174.472 176.519 -0.090 0.000 1.253 234 W CA -1.004 56.142 57.345 -0.332 0.000 1.180 234 W CB 1.498 30.922 29.460 -0.060 0.000 1.445 234 W HN 0.635 nan 8.180 nan 0.000 0.573 235 T N 1.001 115.686 114.554 0.218 0.000 2.802 235 T HA 0.560 4.910 4.350 0.000 0.000 0.311 235 T C -1.799 173.082 174.700 0.301 0.000 1.405 235 T CA -0.659 61.443 62.100 0.003 0.000 1.016 235 T CB 1.521 70.139 68.868 -0.415 0.000 1.352 235 T HN 0.453 nan 8.240 nan 0.000 0.498 236 L N 3.541 124.917 121.223 0.255 0.000 2.262 236 L HA 0.532 4.872 4.340 0.000 0.000 0.288 236 L C -0.523 176.466 176.870 0.199 0.000 1.035 236 L CA -0.949 54.054 54.840 0.273 0.000 0.820 236 L CB 1.287 43.517 42.059 0.285 0.000 1.204 236 L HN 0.471 nan 8.230 nan 0.000 0.424 237 L N 5.376 126.724 121.223 0.208 0.000 2.283 237 L HA 0.247 4.587 4.340 0.000 0.000 0.287 237 L C 0.284 177.253 176.870 0.166 0.000 1.073 237 L CA 0.116 55.068 54.840 0.186 0.000 0.822 237 L CB 0.232 42.430 42.059 0.233 0.000 1.186 237 L HN 0.407 nan 8.230 nan 0.000 0.436 238 K N 5.788 126.267 120.400 0.130 0.000 2.380 238 K HA 0.169 4.489 4.320 0.000 0.000 0.267 238 K C -2.243 174.410 176.600 0.087 0.000 0.990 238 K CA -1.375 54.975 56.287 0.105 0.000 0.946 238 K CB -0.003 32.548 32.500 0.086 0.000 0.937 238 K HN 0.459 nan 8.250 nan 0.000 0.491 239 P HA -0.077 nan 4.420 nan 0.000 0.264 239 P C 0.491 177.805 177.300 0.023 0.000 1.193 239 P CA 0.927 64.055 63.100 0.047 0.000 0.763 239 P CB 0.518 32.243 31.700 0.041 0.000 0.810 240 G N 1.708 110.506 108.800 -0.004 0.000 2.234 240 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 240 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 240 G C 0.338 175.223 174.900 -0.025 0.000 0.987 240 G CA 0.223 45.308 45.100 -0.024 0.000 0.625 240 G HN 0.596 nan 8.290 nan 0.000 0.532 241 D N 0.413 120.812 120.400 -0.001 0.000 2.383 241 D HA 0.652 5.292 4.640 0.000 0.000 0.248 241 D C 0.370 176.664 176.300 -0.011 0.000 1.170 241 D CA 0.470 54.477 54.000 0.011 0.000 0.977 241 D CB 0.915 41.744 40.800 0.049 0.000 1.120 241 D HN 0.059 nan 8.370 nan 0.000 0.481 242 T N 1.213 115.772 114.554 0.008 0.000 2.863 242 T HA 0.502 4.852 4.350 0.000 0.000 0.285 242 T C -0.366 174.378 174.700 0.073 0.000 1.009 242 T CA -0.549 61.558 62.100 0.011 0.000 0.989 242 T CB 0.914 69.782 68.868 0.000 0.000 1.004 242 T HN 0.303 nan 8.240 nan 0.000 0.455 243 I N 3.264 123.917 120.570 0.138 0.000 2.433 243 I HA 0.586 4.757 4.170 0.000 0.000 0.292 243 I C -1.337 174.893 176.117 0.189 0.000 1.001 243 I CA -1.223 60.162 61.300 0.143 0.000 1.119 243 I CB 0.798 38.924 38.000 0.209 0.000 1.289 243 I HN 0.595 nan 8.210 nan 0.000 0.438 244 I N 7.374 127.977 120.570 0.055 0.000 2.389 244 I HA 0.330 4.500 4.170 0.000 0.000 0.288 244 I C -1.190 174.894 176.117 -0.054 0.000 0.999 244 I CA -0.485 60.873 61.300 0.098 0.000 1.129 244 I CB 1.502 39.537 38.000 0.059 0.000 1.288 244 I HN 0.382 nan 8.210 nan 0.000 0.444 245 F N 4.470 124.435 119.950 0.024 0.000 2.427 245 F HA 0.437 4.965 4.527 0.000 0.000 0.346 245 F C 0.365 176.141 175.800 -0.040 0.000 1.120 245 F CA -0.421 57.537 58.000 -0.069 0.000 1.033 245 F CB 1.405 40.334 39.000 -0.119 0.000 1.126 245 F HN 0.427 nan 8.300 nan 0.000 0.462 246 E N 2.660 122.906 120.200 0.077 0.000 2.256 246 E HA 0.828 5.178 4.350 0.000 0.000 0.268 246 E C -1.695 174.863 176.600 -0.070 0.000 0.877 246 E CA -0.774 55.659 56.400 0.054 0.000 0.757 246 E CB 1.890 31.656 29.700 0.110 0.000 1.183 246 E HN 0.761 nan 8.360 nan 0.000 0.418 247 A N 3.303 126.026 122.820 -0.162 0.000 2.583 247 A HA 0.358 4.678 4.320 0.000 0.000 0.292 247 A C -1.411 176.040 177.584 -0.221 0.000 1.045 247 A CA -0.773 51.044 52.037 -0.367 0.000 0.672 247 A CB 1.095 19.950 19.000 -0.242 0.000 1.283 247 A HN 0.715 nan 8.150 nan 0.000 0.419 248 N N 0.251 118.723 118.700 -0.380 0.000 2.365 248 N HA 0.511 5.251 4.740 0.000 0.000 0.257 248 N C 0.068 175.207 175.510 -0.619 0.000 1.287 248 N CA 0.319 53.277 53.050 -0.154 0.000 0.882 248 N CB 1.082 39.499 38.487 -0.116 0.000 1.250 248 N HN 1.976 nan 8.380 nan 0.000 0.507 249 G N -0.124 108.153 108.800 -0.871 0.000 2.350 249 G HA2 0.132 4.092 3.960 0.000 0.000 0.305 249 G HA3 0.132 4.092 3.960 0.000 0.000 0.305 249 G C -0.512 173.800 174.900 -0.980 0.000 1.479 249 G CA -0.521 43.802 45.100 -1.295 0.000 0.949 249 G HN 0.055 nan 8.290 nan 0.000 0.651 250 N N -2.304 115.432 118.700 -1.606 0.000 2.900 250 N HA -0.207 4.533 4.740 0.000 0.000 0.240 250 N C 0.467 175.672 175.510 -0.507 0.000 0.953 250 N CA 1.360 53.771 53.050 -1.065 0.000 0.950 250 N CB -0.595 37.462 38.487 -0.716 0.000 1.102 250 N HN 0.974 nan 8.380 nan 0.000 0.593 251 L N 2.406 123.403 121.223 -0.376 0.000 2.319 251 L HA 0.345 4.685 4.340 0.000 0.000 0.280 251 L C 0.024 176.762 176.870 -0.220 0.000 1.099 251 L CA -0.089 54.599 54.840 -0.252 0.000 0.828 251 L CB 0.529 42.442 42.059 -0.242 0.000 1.150 251 L HN -0.014 nan 8.230 nan 0.000 0.442 252 I N 6.423 126.884 120.570 -0.181 0.000 2.313 252 I HA 0.326 4.496 4.170 0.000 0.000 0.286 252 I C 0.705 176.779 176.117 -0.071 0.000 1.091 252 I CA -0.332 60.881 61.300 -0.145 0.000 1.216 252 I CB 0.068 37.976 38.000 -0.153 0.000 1.434 252 I HN 0.762 nan 8.210 nan 0.000 0.487 253 A N 9.115 131.805 122.820 -0.217 0.000 2.425 253 A HA 0.530 4.850 4.320 0.000 0.000 0.242 253 A C -2.314 175.216 177.584 -0.090 0.000 1.077 253 A CA -0.866 50.987 52.037 -0.307 0.000 0.781 253 A CB -0.301 18.277 19.000 -0.704 0.000 1.020 253 A HN 0.392 nan 8.150 nan 0.000 0.494 254 P HA 0.243 nan 4.420 nan 0.000 0.275 254 P C 0.337 177.712 177.300 0.126 0.000 1.227 254 P CA -0.057 63.073 63.100 0.049 0.000 0.781 254 P CB 0.914 32.634 31.700 0.032 0.000 0.906 255 M N 2.505 122.136 119.600 0.052 0.000 2.879 255 M HA 0.231 4.711 4.480 0.000 0.000 0.241 255 M C -0.680 175.410 176.300 -0.349 0.000 1.523 255 M CA 0.745 56.040 55.300 -0.007 0.000 1.195 255 M CB 0.637 33.310 32.600 0.122 0.000 1.277 255 M HN 0.119 nan 8.290 nan 0.000 0.557 256 Y N 0.610 120.740 120.300 -0.283 0.000 2.429 256 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 256 Y C -0.188 175.250 175.900 -0.769 0.000 1.004 256 Y CA -0.788 56.980 58.100 -0.554 0.000 1.075 256 Y CB 1.782 39.944 38.460 -0.498 0.000 1.214 256 Y HN 0.219 nan 8.280 nan 0.000 0.455 257 A N 2.259 124.457 122.820 -1.037 0.000 2.437 257 A HA 0.916 5.236 4.320 0.000 0.000 0.288 257 A C -1.978 174.887 177.584 -1.198 0.000 1.201 257 A CA -0.681 50.769 52.037 -0.977 0.000 0.795 257 A CB 1.015 19.490 19.000 -0.875 0.000 1.359 257 A HN 0.538 nan 8.150 nan 0.000 0.435 258 F N -0.271 119.495 119.950 -0.307 0.000 2.518 258 F HA 0.612 5.139 4.527 0.000 0.000 0.323 258 F C 0.545 176.415 175.800 0.118 0.000 1.129 258 F CA -0.509 57.363 58.000 -0.214 0.000 0.920 258 F CB 2.098 40.743 39.000 -0.593 0.000 1.160 258 F HN 0.636 nan 8.300 nan 0.000 0.440 259 A N 5.344 128.420 122.820 0.428 0.000 2.310 259 A HA 0.694 5.014 4.320 0.000 0.000 0.300 259 A C -0.515 177.260 177.584 0.317 0.000 1.269 259 A CA -0.455 51.780 52.037 0.329 0.000 0.909 259 A CB -0.136 18.973 19.000 0.182 0.000 1.144 259 A HN 0.796 nan 8.150 nan 0.000 0.540 260 L N 2.541 123.928 121.223 0.274 0.000 2.334 260 L HA 0.618 4.958 4.340 0.000 0.000 0.277 260 L C 0.060 177.020 176.870 0.151 0.000 1.075 260 L CA -0.741 54.254 54.840 0.257 0.000 0.804 260 L CB 0.929 43.121 42.059 0.221 0.000 1.174 260 L HN 0.609 nan 8.230 nan 0.000 0.438 261 R N 2.287 122.847 120.500 0.101 0.000 2.437 261 R HA 0.475 4.815 4.340 0.000 0.000 0.310 261 R C -0.767 175.511 176.300 -0.037 0.000 0.955 261 R CA -0.760 55.353 56.100 0.021 0.000 0.851 261 R CB 1.283 31.577 30.300 -0.010 0.000 1.161 261 R HN 0.365 nan 8.270 nan 0.000 0.446 262 R N 0.878 121.346 120.500 -0.055 0.000 2.500 262 R HA 0.726 5.066 4.340 0.000 0.000 0.275 262 R C 0.290 176.472 176.300 -0.197 0.000 1.051 262 R CA -0.543 55.476 56.100 -0.134 0.000 1.088 262 R CB 1.529 31.735 30.300 -0.157 0.000 1.063 262 R HN 0.833 nan 8.270 nan 0.000 0.511 263 G N 0.689 109.310 108.800 -0.299 0.000 2.788 263 G HA2 0.670 4.631 3.960 0.000 0.000 0.293 263 G HA3 0.670 4.631 3.960 0.000 0.000 0.293 263 G C -1.608 173.024 174.900 -0.446 0.000 1.392 263 G CA -0.510 44.441 45.100 -0.249 0.000 0.810 263 G HN 0.265 nan 8.290 nan 0.000 0.508 264 F N -1.144 118.800 119.950 -0.009 0.000 2.593 264 F HA 0.658 5.185 4.527 0.000 0.000 0.320 264 F C 1.119 176.923 175.800 0.007 0.000 1.060 264 F CA 0.162 58.164 58.000 0.004 0.000 0.940 264 F CB 2.319 41.321 39.000 0.003 0.000 1.268 264 F HN 1.166 nan 8.300 nan 0.000 0.475 265 G N 0.491 109.411 108.800 0.200 0.000 2.199 265 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 265 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 265 G C 0.393 175.347 174.900 0.090 0.000 0.982 265 G CA 0.309 45.480 45.100 0.119 0.000 0.632 265 G HN 0.848 nan 8.290 nan 0.000 0.529 266 S N -0.207 115.549 115.700 0.094 0.000 2.634 266 S HA 0.782 5.252 4.470 0.000 0.000 0.261 266 S C 0.608 175.269 174.600 0.102 0.000 1.271 266 S CA 1.153 59.430 58.200 0.127 0.000 0.985 266 S CB 1.290 64.576 63.200 0.144 0.000 0.968 266 S HN 2.052 nan 8.310 nan 0.000 0.568 267 G N 0.159 109.038 108.800 0.131 0.000 2.356 267 G HA2 0.434 4.394 3.960 0.000 0.000 0.294 267 G HA3 0.434 4.394 3.960 0.000 0.000 0.294 267 G C -1.931 173.014 174.900 0.074 0.000 1.423 267 G CA -0.843 44.299 45.100 0.071 0.000 0.806 267 G HN 0.731 nan 8.290 nan 0.000 0.527 268 I N 1.154 121.732 120.570 0.014 0.000 2.378 268 I HA 0.588 4.758 4.170 0.000 0.000 0.291 268 I C 0.245 176.347 176.117 -0.026 0.000 0.992 268 I CA -0.861 60.428 61.300 -0.018 0.000 1.154 268 I CB 1.664 39.626 38.000 -0.063 0.000 1.315 268 I HN 0.647 nan 8.210 nan 0.000 0.448 269 I N 1.427 121.986 120.570 -0.018 0.000 3.002 269 I HA 0.676 4.846 4.170 0.000 0.000 0.310 269 I C -0.824 175.259 176.117 -0.057 0.000 1.087 269 I CA -0.486 60.784 61.300 -0.050 0.000 1.017 269 I CB 2.572 40.526 38.000 -0.077 0.000 1.226 269 I HN 0.288 nan 8.210 nan 0.000 0.443 270 T N 2.360 116.870 114.554 -0.073 0.000 2.792 270 T HA 0.571 4.921 4.350 0.000 0.000 0.280 270 T C -0.569 174.084 174.700 -0.078 0.000 0.990 270 T CA -0.512 61.549 62.100 -0.065 0.000 0.960 270 T CB 1.124 69.964 68.868 -0.048 0.000 0.939 270 T HN 0.714 nan 8.240 nan 0.000 0.439 271 S N 1.921 117.583 115.700 -0.064 0.000 2.537 271 S HA 0.429 4.899 4.470 0.000 0.000 0.270 271 S C -0.087 174.487 174.600 -0.042 0.000 1.142 271 S CA -0.822 57.339 58.200 -0.065 0.000 0.870 271 S CB 0.907 64.066 63.200 -0.068 0.000 1.112 271 S HN 0.747 nan 8.310 nan 0.000 0.466 272 N N 2.163 120.844 118.700 -0.032 0.000 2.203 272 N HA 0.349 5.089 4.740 0.000 0.000 0.207 272 N C 0.261 175.768 175.510 -0.004 0.000 1.130 272 N CA 0.104 53.143 53.050 -0.018 0.000 0.861 272 N CB 0.435 38.916 38.487 -0.010 0.000 1.005 272 N HN 0.611 nan 8.380 nan 0.000 0.507 273 A N 0.021 122.838 122.820 -0.005 0.000 2.346 273 A HA 0.613 4.933 4.320 0.000 0.000 0.252 273 A C 0.182 177.790 177.584 0.040 0.000 1.089 273 A CA -0.404 51.645 52.037 0.021 0.000 0.797 273 A CB 0.285 19.291 19.000 0.010 0.000 1.047 273 A HN 0.279 nan 8.150 nan 0.000 0.494 274 S N 0.133 115.887 115.700 0.091 0.000 2.608 274 S HA 0.499 4.969 4.470 0.000 0.000 0.291 274 S C -0.063 174.632 174.600 0.158 0.000 1.146 274 S CA -0.498 57.759 58.200 0.095 0.000 1.043 274 S CB 1.175 64.433 63.200 0.096 0.000 1.037 274 S HN 0.727 nan 8.310 nan 0.000 0.520 275 M N 3.669 123.294 119.600 0.043 0.000 2.200 275 M HA 0.260 4.740 4.480 0.000 0.000 0.355 275 M C -0.705 175.582 176.300 -0.022 0.000 1.283 275 M CA 0.748 56.070 55.300 0.037 0.000 1.124 275 M CB -0.158 32.419 32.600 -0.040 0.000 1.625 275 M HN 0.653 nan 8.290 nan 0.000 0.463 276 H N 2.311 121.385 119.070 0.006 0.000 2.907 276 H HA 0.330 4.886 4.556 0.000 0.000 0.361 276 H C -0.777 174.556 175.328 0.009 0.000 1.194 276 H CA -0.875 55.177 56.048 0.007 0.000 1.152 276 H CB 1.518 31.288 29.762 0.013 0.000 1.867 276 H HN 0.535 nan 8.280 nan 0.000 0.561 277 E N 2.145 122.417 120.200 0.121 0.000 1.972 277 E HA 0.159 4.509 4.350 0.000 0.000 0.292 277 E C -0.310 176.338 176.600 0.080 0.000 1.193 277 E CA -0.096 56.346 56.400 0.071 0.000 1.228 277 E CB -0.673 29.052 29.700 0.042 0.000 1.167 277 E HN 0.381 nan 8.360 nan 0.000 0.479 278 c N 0.242 118.893 118.600 0.085 0.000 2.848 278 c HA 0.722 5.292 4.570 0.000 0.000 0.317 278 c C 0.008 174.133 174.090 0.058 0.000 1.260 278 c CA -1.290 55.078 56.329 0.065 0.000 1.656 278 c CB 1.156 43.702 42.510 0.061 0.000 2.174 278 c HN 0.415 nan 8.230 nan 0.000 0.479 279 N N -0.265 118.463 118.700 0.046 0.000 2.238 279 N HA 0.789 5.529 4.740 0.000 0.000 0.302 279 N C -0.951 174.582 175.510 0.038 0.000 1.072 279 N CA 0.281 53.358 53.050 0.045 0.000 0.792 279 N CB 2.294 40.802 38.487 0.034 0.000 1.425 279 N HN 1.086 nan 8.380 nan 0.000 0.478 280 T N 0.423 115.001 114.554 0.040 0.000 2.792 280 T HA 0.399 4.749 4.350 0.000 0.000 0.303 280 T C -0.319 174.393 174.700 0.020 0.000 1.310 280 T CA -0.430 61.685 62.100 0.026 0.000 1.007 280 T CB 1.005 69.885 68.868 0.021 0.000 1.335 280 T HN 0.501 nan 8.240 nan 0.000 0.504 281 K N 0.035 120.439 120.400 0.007 0.000 2.360 281 K HA 0.313 4.633 4.320 0.000 0.000 0.196 281 K C -0.039 176.552 176.600 -0.016 0.000 1.049 281 K CA -0.011 56.277 56.287 0.001 0.000 1.049 281 K CB 0.686 33.186 32.500 0.000 0.000 0.881 281 K HN 0.459 nan 8.250 nan 0.000 0.542 282 c N 1.773 120.359 118.600 -0.024 0.000 2.432 282 c HA 0.424 4.994 4.570 0.000 0.000 0.334 282 c C -1.475 172.570 174.090 -0.075 0.000 1.155 282 c CA -0.519 55.782 56.329 -0.047 0.000 1.335 282 c CB 0.764 43.261 42.510 -0.022 0.000 1.964 282 c HN 0.301 nan 8.230 nan 0.000 0.444 283 Q N 3.324 123.034 119.800 -0.151 0.000 2.353 283 Q HA 0.770 5.110 4.340 0.000 0.000 0.268 283 Q C -0.075 175.779 176.000 -0.243 0.000 1.045 283 Q CA 0.033 55.709 55.803 -0.211 0.000 0.811 283 Q CB 1.979 30.491 28.738 -0.377 0.000 1.305 283 Q HN 0.912 nan 8.270 nan 0.000 0.447 284 T N 0.093 114.514 114.554 -0.221 0.000 2.926 284 T HA 0.600 4.950 4.350 0.000 0.000 0.289 284 T C -2.118 172.382 174.700 -0.333 0.000 1.054 284 T CA -2.126 59.807 62.100 -0.280 0.000 1.015 284 T CB 1.444 70.174 68.868 -0.231 0.000 1.167 284 T HN 0.417 nan 8.240 nan 0.000 0.526 285 P HA 0.126 nan 4.420 nan 0.000 0.225 285 P C 1.257 178.383 177.300 -0.290 0.000 1.148 285 P CA 0.678 63.546 63.100 -0.386 0.000 0.779 285 P CB -0.006 31.365 31.700 -0.548 0.000 0.780 286 L N -3.103 117.910 121.223 -0.350 0.000 2.354 286 L HA 0.333 4.673 4.340 0.000 0.000 0.212 286 L C 1.236 177.880 176.870 -0.377 0.000 1.091 286 L CA 0.396 55.026 54.840 -0.349 0.000 0.828 286 L CB -0.398 41.372 42.059 -0.482 0.000 0.973 286 L HN 0.051 nan 8.230 nan 0.000 0.461 287 G N -0.806 107.795 108.800 -0.331 0.000 2.320 287 G HA2 0.465 4.425 3.960 0.000 0.000 0.297 287 G HA3 0.465 4.425 3.960 0.000 0.000 0.297 287 G C -1.874 172.987 174.900 -0.066 0.000 1.344 287 G CA -0.224 44.812 45.100 -0.106 0.000 0.851 287 G HN 0.038 nan 8.290 nan 0.000 0.567 288 A N -0.559 122.273 122.820 0.021 0.000 2.316 288 A HA 0.824 5.144 4.320 0.000 0.000 0.284 288 A C -0.041 177.576 177.584 0.054 0.000 1.115 288 A CA -0.378 51.667 52.037 0.013 0.000 0.812 288 A CB 0.385 19.397 19.000 0.019 0.000 1.064 288 A HN 0.801 nan 8.150 nan 0.000 0.489 289 I N 1.462 122.051 120.570 0.033 0.000 2.474 289 I HA 0.287 4.457 4.170 0.000 0.000 0.294 289 I C -0.411 175.723 176.117 0.028 0.000 1.005 289 I CA -0.563 60.766 61.300 0.049 0.000 1.113 289 I CB 2.076 40.105 38.000 0.049 0.000 1.289 289 I HN 0.731 nan 8.210 nan 0.000 0.436 290 N N 4.344 123.061 118.700 0.028 0.000 2.623 290 N HA 0.428 5.168 4.740 0.000 0.000 0.256 290 N C -1.396 174.124 175.510 0.017 0.000 1.045 290 N CA -0.103 52.957 53.050 0.017 0.000 0.863 290 N CB 1.200 39.696 38.487 0.014 0.000 1.182 290 N HN 0.629 nan 8.380 nan 0.000 0.523 291 S N 1.280 116.988 115.700 0.014 0.000 2.588 291 S HA 0.570 5.040 4.470 0.000 0.000 0.269 291 S C -0.494 174.107 174.600 0.003 0.000 1.157 291 S CA -0.517 57.691 58.200 0.012 0.000 0.824 291 S CB 0.952 64.166 63.200 0.023 0.000 1.126 291 S HN 0.256 nan 8.310 nan 0.000 0.464 292 S N 1.074 116.773 115.700 -0.001 0.000 2.666 292 S HA 0.380 4.850 4.470 0.000 0.000 0.239 292 S C 0.074 174.661 174.600 -0.022 0.000 1.031 292 S CA -0.414 57.778 58.200 -0.013 0.000 1.015 292 S CB -0.133 63.061 63.200 -0.011 0.000 0.981 292 S HN 0.568 nan 8.310 nan 0.000 0.547 293 L N 3.286 124.503 121.223 -0.011 0.000 2.461 293 L HA 0.172 4.512 4.340 0.000 0.000 0.272 293 L C -0.997 175.832 176.870 -0.068 0.000 1.197 293 L CA -1.326 53.506 54.840 -0.014 0.000 0.836 293 L CB 0.118 42.194 42.059 0.029 0.000 1.105 293 L HN 0.009 nan 8.230 nan 0.000 0.477 294 P HA -0.116 nan 4.420 nan 0.000 0.221 294 P C -0.354 176.642 177.300 -0.507 0.000 1.150 294 P CA 1.411 64.267 63.100 -0.406 0.000 0.800 294 P CB 0.208 31.534 31.700 -0.624 0.000 0.787 295 Y N -0.300 120.001 120.300 0.000 0.000 2.633 295 Y HA 0.551 5.101 4.550 0.000 0.000 0.339 295 Y C 0.451 176.355 175.900 0.008 0.000 1.045 295 Y CA -1.060 57.037 58.100 -0.005 0.000 1.098 295 Y CB 1.362 39.803 38.460 -0.033 0.000 1.296 295 Y HN -0.165 nan 8.280 nan 0.000 0.494 296 Q N -0.180 119.740 119.800 0.200 0.000 2.391 296 Q HA 0.425 4.765 4.340 0.000 0.000 0.279 296 Q C -1.397 174.664 176.000 0.102 0.000 1.028 296 Q CA -0.967 54.925 55.803 0.149 0.000 0.836 296 Q CB 1.527 30.365 28.738 0.167 0.000 1.414 296 Q HN 0.573 nan 8.270 nan 0.000 0.397 297 N N 1.365 120.126 118.700 0.101 0.000 2.291 297 N HA 0.233 4.973 4.740 0.000 0.000 0.244 297 N C -0.112 175.585 175.510 0.311 0.000 1.216 297 N CA -0.183 52.901 53.050 0.057 0.000 0.879 297 N CB 0.117 38.579 38.487 -0.041 0.000 1.167 297 N HN 0.718 nan 8.380 nan 0.000 0.515 298 I N -0.560 120.209 120.570 0.331 0.000 2.162 298 I HA -0.046 4.124 4.170 0.000 0.000 0.238 298 I C 0.450 176.710 176.117 0.239 0.000 1.076 298 I CA 1.054 62.514 61.300 0.267 0.000 1.353 298 I CB -0.104 38.021 38.000 0.209 0.000 1.063 298 I HN 0.295 nan 8.210 nan 0.000 0.408 299 H N -0.064 119.017 119.070 0.018 0.000 3.085 299 H HA 0.164 4.720 4.556 0.000 0.000 0.356 299 H C -2.260 172.641 175.328 -0.713 0.000 1.178 299 H CA -1.189 54.648 56.048 -0.352 0.000 1.214 299 H CB 2.632 32.257 29.762 -0.228 0.000 1.881 299 H HN -0.216 nan 8.280 nan 0.000 0.538 300 P HA -0.048 nan 4.420 nan 0.000 0.225 300 P C 0.255 177.470 177.300 -0.141 0.000 1.156 300 P CA 0.298 62.941 63.100 -0.762 0.000 0.787 300 P CB 0.867 32.123 31.700 -0.741 0.000 0.802 301 V N 2.017 122.023 119.914 0.153 0.000 2.432 301 V HA 0.270 4.390 4.120 0.000 0.000 0.271 301 V C 0.664 176.724 176.094 -0.057 0.000 1.046 301 V CA 0.254 62.580 62.300 0.043 0.000 0.945 301 V CB 0.624 32.449 31.823 0.003 0.000 0.992 301 V HN 0.265 nan 8.190 nan 0.000 0.471 302 T N 3.750 118.263 114.554 -0.068 0.000 2.933 302 T HA 0.706 5.057 4.350 0.000 0.000 0.305 302 T C -1.061 173.570 174.700 -0.114 0.000 1.092 302 T CA -0.749 61.294 62.100 -0.095 0.000 1.008 302 T CB 1.891 70.735 68.868 -0.040 0.000 1.102 302 T HN 0.204 nan 8.240 nan 0.000 0.469 303 I N 2.349 122.814 120.570 -0.176 0.000 2.433 303 I HA 0.725 4.895 4.170 0.000 0.000 0.292 303 I C 1.186 177.225 176.117 -0.131 0.000 1.001 303 I CA 0.454 61.642 61.300 -0.186 0.000 1.119 303 I CB 0.651 38.413 38.000 -0.396 0.000 1.289 303 I HN 1.318 nan 8.210 nan 0.000 0.438 304 G N 7.188 115.950 108.800 -0.063 0.000 2.601 304 G HA2 -0.131 3.829 3.960 0.000 0.000 0.224 304 G HA3 -0.131 3.829 3.960 0.000 0.000 0.224 304 G C -0.574 174.315 174.900 -0.019 0.000 1.171 304 G CA -0.632 44.449 45.100 -0.032 0.000 1.009 304 G HN 0.555 nan 8.290 nan 0.000 0.589 305 E N 0.192 120.381 120.200 -0.018 0.000 2.186 305 E HA 0.554 4.904 4.350 0.000 0.000 0.255 305 E C -0.736 175.856 176.600 -0.014 0.000 0.881 305 E CA -0.494 55.898 56.400 -0.013 0.000 0.752 305 E CB 1.403 31.095 29.700 -0.012 0.000 1.176 305 E HN 0.669 nan 8.360 nan 0.000 0.421 306 c N 2.668 121.263 118.600 -0.009 0.000 3.044 306 c HA 0.599 5.169 4.570 0.000 0.000 0.315 306 c C -2.215 171.878 174.090 0.004 0.000 1.320 306 c CA -1.549 54.781 56.329 0.001 0.000 1.582 306 c CB 1.209 43.723 42.510 0.008 0.000 2.039 306 c HN 0.599 nan 8.230 nan 0.000 0.466 307 P HA 0.336 nan 4.420 nan 0.000 0.276 307 P C -1.055 176.275 177.300 0.050 0.000 1.244 307 P CA -0.460 62.642 63.100 0.003 0.000 0.801 307 P CB 0.469 32.185 31.700 0.026 0.000 1.006 308 K N 1.714 122.132 120.400 0.030 0.000 2.368 308 K HA 0.072 4.392 4.320 0.000 0.000 0.282 308 K C -0.781 175.943 176.600 0.206 0.000 1.035 308 K CA -0.226 56.128 56.287 0.112 0.000 0.973 308 K CB -0.149 32.405 32.500 0.090 0.000 0.957 308 K HN 0.332 nan 8.250 nan 0.000 0.474 309 Y N 5.217 125.569 120.300 0.087 0.000 2.377 309 Y HA 0.326 4.877 4.550 0.000 0.000 0.330 309 Y C -0.519 175.425 175.900 0.073 0.000 1.108 309 Y CA -0.091 58.054 58.100 0.075 0.000 1.308 309 Y CB 0.552 39.035 38.460 0.039 0.000 1.216 309 Y HN 0.359 nan 8.280 nan 0.000 0.518 310 V N 4.267 123.743 119.914 -0.729 0.000 3.078 310 V HA 0.564 4.684 4.120 0.000 0.000 0.311 310 V C 0.093 175.705 176.094 -0.802 0.000 1.138 310 V CA -1.283 60.668 62.300 -0.583 0.000 1.007 310 V CB 2.262 33.891 31.823 -0.324 0.000 1.045 310 V HN 0.790 nan 8.190 nan 0.000 0.432 311 R N 0.382 120.605 120.500 -0.461 0.000 2.310 311 R HA 0.243 4.584 4.340 0.000 0.000 0.202 311 R C 0.616 176.793 176.300 -0.204 0.000 0.933 311 R CA 0.118 56.039 56.100 -0.299 0.000 1.054 311 R CB 0.158 30.375 30.300 -0.140 0.000 0.985 311 R HN 0.753 nan 8.270 nan 0.000 0.489 312 S N 0.624 116.188 115.700 -0.227 0.000 2.560 312 S HA 0.099 4.569 4.470 0.000 0.000 0.284 312 S C 1.103 175.629 174.600 -0.122 0.000 1.327 312 S CA -0.096 58.003 58.200 -0.169 0.000 1.055 312 S CB 1.542 64.615 63.200 -0.211 0.000 0.868 312 S HN 0.374 nan 8.310 nan 0.000 0.506 313 A N 2.420 125.189 122.820 -0.085 0.000 2.044 313 A HA 0.258 4.578 4.320 0.000 0.000 0.213 313 A C 0.784 178.339 177.584 -0.047 0.000 1.169 313 A CA 0.567 52.573 52.037 -0.052 0.000 0.724 313 A CB 0.125 19.102 19.000 -0.038 0.000 0.840 313 A HN 0.672 nan 8.150 nan 0.000 0.463 314 K N -0.337 120.026 120.400 -0.061 0.000 2.525 314 K HA 0.649 4.969 4.320 0.000 0.000 0.254 314 K C -2.179 174.379 176.600 -0.071 0.000 0.934 314 K CA -0.523 55.733 56.287 -0.050 0.000 0.802 314 K CB 1.307 33.785 32.500 -0.036 0.000 1.295 314 K HN 0.142 nan 8.250 nan 0.000 0.433 315 L N 4.621 125.810 121.223 -0.056 0.000 2.563 315 L HA 0.433 4.773 4.340 0.000 0.000 0.259 315 L C -0.923 175.940 176.870 -0.012 0.000 1.034 315 L CA -0.523 54.278 54.840 -0.066 0.000 0.899 315 L CB 1.739 43.721 42.059 -0.127 0.000 1.159 315 L HN 0.575 nan 8.230 nan 0.000 0.456 316 R N 3.295 123.790 120.500 -0.009 0.000 2.561 316 R HA 0.662 5.002 4.340 0.000 0.000 0.297 316 R C -1.261 175.047 176.300 0.012 0.000 0.969 316 R CA -0.595 55.511 56.100 0.010 0.000 0.879 316 R CB 2.188 32.492 30.300 0.006 0.000 1.178 316 R HN 0.490 nan 8.270 nan 0.000 0.445 317 M N 4.918 124.533 119.600 0.025 0.000 2.180 317 M HA 0.248 4.728 4.480 0.000 0.000 0.350 317 M C -0.714 175.602 176.300 0.027 0.000 1.125 317 M CA -0.804 54.511 55.300 0.025 0.000 1.031 317 M CB 1.812 34.432 32.600 0.033 0.000 1.623 317 M HN 0.472 nan 8.290 nan 0.000 0.451 318 V N 5.237 125.165 119.914 0.024 0.000 2.614 318 V HA 0.309 4.429 4.120 0.000 0.000 0.291 318 V C 0.748 176.863 176.094 0.035 0.000 1.049 318 V CA 0.716 63.036 62.300 0.033 0.000 1.038 318 V CB 1.401 33.240 31.823 0.027 0.000 0.980 318 V HN 1.102 nan 8.190 nan 0.000 0.481 319 T N 2.701 117.287 114.554 0.054 0.000 3.058 319 T HA 0.366 4.716 4.350 0.000 0.000 0.247 319 T C 1.087 175.811 174.700 0.039 0.000 0.987 319 T CA 0.502 62.623 62.100 0.036 0.000 1.062 319 T CB -0.208 68.680 68.868 0.032 0.000 1.048 319 T HN 0.954 nan 8.240 nan 0.000 0.468 320 G N 2.319 111.185 108.800 0.111 0.000 2.580 320 G HA2 0.616 4.576 3.960 0.000 0.000 0.225 320 G HA3 0.616 4.576 3.960 0.000 0.000 0.225 320 G C -0.220 174.745 174.900 0.109 0.000 1.521 320 G CA -0.473 44.721 45.100 0.156 0.000 1.068 320 G HN 0.676 nan 8.290 nan 0.000 0.564 321 L N -3.136 118.171 121.223 0.139 0.000 2.183 321 L HA 0.688 5.028 4.340 0.000 0.000 0.253 321 L C 0.433 177.339 176.870 0.061 0.000 1.048 321 L CA -1.348 53.530 54.840 0.065 0.000 0.890 321 L CB 1.374 43.448 42.059 0.025 0.000 1.476 321 L HN 0.353 nan 8.230 nan 0.000 0.455 322 R N 1.462 121.968 120.500 0.009 0.000 2.480 322 R HA -0.002 4.338 4.340 0.000 0.000 0.303 322 R C -0.423 175.911 176.300 0.058 0.000 0.985 322 R CA 0.036 56.145 56.100 0.014 0.000 1.051 322 R CB 0.002 30.289 30.300 -0.021 0.000 0.935 322 R HN 0.669 nan 8.270 nan 0.000 0.410 323 N N 4.960 123.694 118.700 0.057 0.000 2.401 323 N HA 0.104 4.844 4.740 0.000 0.000 0.255 323 N C -0.993 174.552 175.510 0.058 0.000 1.110 323 N CA -0.089 52.999 53.050 0.062 0.000 0.949 323 N CB 0.437 38.940 38.487 0.027 0.000 1.110 323 N HN 0.500 nan 8.380 nan 0.000 0.490 324 I N 5.411 126.036 120.570 0.093 0.000 2.668 324 I HA 0.257 4.427 4.170 0.000 0.000 0.276 324 I C -1.575 174.557 176.117 0.025 0.000 1.139 324 I CA -1.763 59.583 61.300 0.076 0.000 1.133 324 I CB 1.616 39.703 38.000 0.145 0.000 1.327 324 I HN 0.419 nan 8.210 nan 0.000 0.520 325 P HA -0.201 nan 4.420 nan 0.000 0.224 325 P C 1.158 178.432 177.300 -0.044 0.000 1.142 325 P CA 1.010 64.086 63.100 -0.040 0.000 0.778 325 P CB 0.218 31.898 31.700 -0.033 0.000 0.764 326 A N -1.732 121.071 122.820 -0.028 0.000 2.790 326 A HA -0.306 4.014 4.320 0.000 0.000 0.277 326 A C 0.833 178.399 177.584 -0.030 0.000 1.435 326 A CA 1.398 53.415 52.037 -0.032 0.000 0.877 326 A CB -2.237 16.727 19.000 -0.061 0.000 1.007 326 A HN 0.479 nan 8.150 nan 0.000 0.613 327 R N 0.000 120.485 120.500 -0.025 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 327 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535