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 1rvt_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI 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 0.884 115.436 114.554 -0.003 0.000 2.909 6 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 6 T C -1.352 173.346 174.700 -0.004 0.000 1.073 6 T CA -0.553 61.544 62.100 -0.003 0.000 0.999 6 T CB 1.802 70.666 68.868 -0.005 0.000 1.098 6 T HN 0.244 nan 8.240 nan 0.000 0.477 7 L N 2.552 123.774 121.223 -0.003 0.000 2.381 7 L HA 0.766 5.106 4.340 -0.000 0.000 0.274 7 L C -1.229 175.639 176.870 -0.003 0.000 0.988 7 L CA -0.379 54.460 54.840 -0.002 0.000 0.824 7 L CB 0.782 42.842 42.059 0.001 0.000 1.263 7 L HN 0.854 nan 8.230 nan 0.000 0.410 8 C N 4.693 123.989 119.300 -0.006 0.000 2.529 8 C HA 0.649 5.109 4.460 -0.000 0.000 0.329 8 C C 0.013 175.000 174.990 -0.005 0.000 1.194 8 C CA -1.027 57.986 59.018 -0.009 0.000 1.779 8 C CB 1.439 29.166 27.740 -0.021 0.000 2.322 8 C HN 0.690 nan 8.230 nan 0.000 0.500 9 I N 2.099 122.669 120.570 -0.000 0.000 2.382 9 I HA 0.616 4.786 4.170 -0.000 0.000 0.286 9 I C 0.564 176.687 176.117 0.010 0.000 1.002 9 I CA 0.477 61.786 61.300 0.015 0.000 1.135 9 I CB 1.273 39.291 38.000 0.031 0.000 1.288 9 I HN 0.914 nan 8.210 nan 0.000 0.448 10 G N 5.182 113.982 108.800 -0.001 0.000 2.975 10 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 10 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 10 G C -1.874 173.056 174.900 0.049 0.000 1.334 10 G CA -0.436 44.621 45.100 -0.073 0.000 0.843 10 G HN 0.492 nan 8.290 nan 0.000 0.548 11 Y N -2.027 118.295 120.300 0.036 0.000 2.524 11 Y HA 0.723 5.273 4.550 -0.000 0.000 0.347 11 Y C -0.053 175.896 175.900 0.081 0.000 1.005 11 Y CA -1.565 56.573 58.100 0.064 0.000 1.025 11 Y CB 0.654 39.147 38.460 0.056 0.000 1.275 11 Y HN 0.848 nan 8.280 nan 0.000 0.460 12 H N 1.577 120.773 119.070 0.211 0.000 3.044 12 H HA 0.465 5.021 4.556 -0.000 0.000 0.356 12 H C -0.813 174.620 175.328 0.175 0.000 1.134 12 H CA 1.075 57.212 56.048 0.148 0.000 1.387 12 H CB 0.454 30.308 29.762 0.154 0.000 1.325 12 H HN 1.081 nan 8.280 nan 0.000 0.609 13 A N 3.593 125.956 122.820 -0.762 0.000 2.594 13 A HA 0.480 4.800 4.320 -0.000 0.000 0.296 13 A C -1.194 176.023 177.584 -0.612 0.000 1.061 13 A CA -0.373 51.397 52.037 -0.446 0.000 0.689 13 A CB 1.274 20.170 19.000 -0.174 0.000 1.280 13 A HN 1.025 nan 8.150 nan 0.000 0.406 14 N N -0.123 118.402 118.700 -0.292 0.000 3.506 14 N HA 0.355 5.095 4.740 -0.000 0.000 0.331 14 N C -0.219 175.241 175.510 -0.084 0.000 1.631 14 N CA -0.154 52.803 53.050 -0.156 0.000 0.786 14 N CB 0.246 38.713 38.487 -0.034 0.000 2.023 14 N HN 0.399 nan 8.380 nan 0.000 0.621 15 N N -1.138 117.531 118.700 -0.052 0.000 2.268 15 N HA 0.067 4.807 4.740 -0.000 0.000 0.204 15 N C -0.409 175.078 175.510 -0.039 0.000 1.124 15 N CA -0.232 52.795 53.050 -0.039 0.000 0.838 15 N CB -0.157 38.314 38.487 -0.027 0.000 0.994 15 N HN 0.494 nan 8.380 nan 0.000 0.489 16 S N 0.681 116.348 115.700 -0.054 0.000 2.558 16 S HA 0.037 4.507 4.470 -0.000 0.000 0.291 16 S C 1.146 175.723 174.600 -0.037 0.000 1.306 16 S CA 0.376 58.542 58.200 -0.057 0.000 1.056 16 S CB 0.368 63.511 63.200 -0.096 0.000 0.836 16 S HN 0.515 nan 8.310 nan 0.000 0.504 17 T N 0.768 115.305 114.554 -0.028 0.000 3.023 17 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 17 T C -0.076 174.615 174.700 -0.015 0.000 1.038 17 T CA -0.490 61.599 62.100 -0.019 0.000 0.962 17 T CB -0.221 68.638 68.868 -0.015 0.000 1.018 17 T HN 0.535 nan 8.240 nan 0.000 0.521 18 D N 3.918 124.308 120.400 -0.018 0.000 2.548 18 D HA 0.223 4.863 4.640 -0.000 0.000 0.231 18 D C 0.507 176.803 176.300 -0.007 0.000 1.142 18 D CA 0.946 54.940 54.000 -0.010 0.000 0.866 18 D CB 0.751 41.546 40.800 -0.009 0.000 1.190 18 D HN 0.563 nan 8.370 nan 0.000 0.469 19 T N -1.983 112.568 114.554 -0.004 0.000 2.909 19 T HA 0.679 5.028 4.350 -0.000 0.000 0.299 19 T C -0.234 174.464 174.700 -0.004 0.000 1.073 19 T CA -0.950 61.147 62.100 -0.004 0.000 0.999 19 T CB 1.467 70.331 68.868 -0.007 0.000 1.098 19 T HN 0.274 nan 8.240 nan 0.000 0.477 20 V N -1.427 118.484 119.914 -0.004 0.000 3.130 20 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 20 V C -1.571 174.517 176.094 -0.011 0.000 1.158 20 V CA -1.085 61.211 62.300 -0.007 0.000 1.029 20 V CB 2.228 34.050 31.823 -0.002 0.000 1.057 20 V HN 0.944 nan 8.190 nan 0.000 0.436 21 D N 1.489 121.880 120.400 -0.015 0.000 2.272 21 D HA 0.769 5.409 4.640 -0.000 0.000 0.247 21 D C -0.067 176.222 176.300 -0.017 0.000 0.990 21 D CA 0.147 54.137 54.000 -0.018 0.000 0.931 21 D CB 2.175 42.961 40.800 -0.023 0.000 1.195 21 D HN 1.105 nan 8.370 nan 0.000 0.477 22 T N -3.540 111.004 114.554 -0.017 0.000 2.865 22 T HA 0.319 4.668 4.350 -0.000 0.000 0.294 22 T C 1.142 175.832 174.700 -0.017 0.000 1.119 22 T CA -0.722 61.369 62.100 -0.016 0.000 1.007 22 T CB 0.730 69.589 68.868 -0.014 0.000 1.225 22 T HN -0.027 nan 8.240 nan 0.000 0.515 23 V N 0.929 120.833 119.914 -0.016 0.000 2.332 23 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 23 V C 2.444 178.530 176.094 -0.014 0.000 1.055 23 V CA 1.771 64.062 62.300 -0.015 0.000 1.038 23 V CB -1.055 30.759 31.823 -0.014 0.000 0.651 23 V HN 0.749 nan 8.190 nan 0.000 0.450 24 L N -1.054 120.162 121.223 -0.013 0.000 2.375 24 L HA 0.208 4.548 4.340 -0.000 0.000 0.215 24 L C 0.994 177.858 176.870 -0.011 0.000 1.108 24 L CA 0.589 55.423 54.840 -0.011 0.000 0.830 24 L CB 0.137 42.189 42.059 -0.011 0.000 0.959 24 L HN 0.413 nan 8.230 nan 0.000 0.457 25 E N 0.311 120.504 120.200 -0.012 0.000 2.335 25 E HA 0.308 4.657 4.350 -0.000 0.000 0.280 25 E C -1.196 175.396 176.600 -0.012 0.000 0.918 25 E CA -0.612 55.782 56.400 -0.011 0.000 0.765 25 E CB 1.859 31.553 29.700 -0.010 0.000 1.218 25 E HN -0.041 nan 8.360 nan 0.000 0.425 26 K N 1.929 122.322 120.400 -0.011 0.000 2.106 26 K HA 0.304 4.624 4.320 -0.000 0.000 0.246 26 K C -0.254 176.340 176.600 -0.011 0.000 0.987 26 K CA -0.878 55.401 56.287 -0.012 0.000 0.904 26 K CB 0.547 33.039 32.500 -0.013 0.000 1.071 26 K HN 0.612 nan 8.250 nan 0.000 0.453 27 N N 0.495 119.188 118.700 -0.011 0.000 2.614 27 N HA -0.172 4.568 4.740 -0.000 0.000 0.276 27 N C -1.696 173.810 175.510 -0.007 0.000 1.119 27 N CA 0.197 53.241 53.050 -0.009 0.000 0.742 27 N CB -0.628 37.854 38.487 -0.009 0.000 0.900 27 N HN 0.283 nan 8.380 nan 0.000 0.549 28 V N 2.287 122.196 119.914 -0.007 0.000 2.313 28 V HA 0.282 4.402 4.120 -0.000 0.000 0.278 28 V C 0.609 176.702 176.094 -0.003 0.000 1.017 28 V CA -0.638 61.659 62.300 -0.005 0.000 0.823 28 V CB 1.502 33.321 31.823 -0.007 0.000 1.010 28 V HN 0.423 nan 8.190 nan 0.000 0.443 29 T N 5.670 120.223 114.554 -0.002 0.000 2.853 29 T HA 0.373 4.723 4.350 -0.000 0.000 0.298 29 T C 0.116 174.817 174.700 0.003 0.000 0.978 29 T CA 0.066 62.165 62.100 -0.002 0.000 1.152 29 T CB 0.845 69.710 68.868 -0.004 0.000 0.914 29 T HN 0.694 nan 8.240 nan 0.000 0.539 30 V N 0.983 120.900 119.914 0.005 0.000 3.113 30 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 30 V C 1.280 177.377 176.094 0.006 0.000 1.125 30 V CA -0.351 61.960 62.300 0.019 0.000 1.026 30 V CB 1.296 33.138 31.823 0.032 0.000 1.080 30 V HN 0.821 nan 8.190 nan 0.000 0.444 31 T N -1.257 113.319 114.554 0.037 0.000 2.851 31 T HA 0.125 4.475 4.350 -0.000 0.000 0.262 31 T C 0.544 175.036 174.700 -0.347 0.000 1.043 31 T CA 1.386 63.445 62.100 -0.069 0.000 1.140 31 T CB -0.502 68.467 68.868 0.168 0.000 0.872 31 T HN 0.892 nan 8.240 nan 0.000 0.446 32 H N 0.384 119.488 119.070 0.057 0.000 2.895 32 H HA 0.743 5.299 4.556 -0.000 0.000 0.373 32 H C -0.669 174.673 175.328 0.023 0.000 1.174 32 H CA -0.416 55.653 56.048 0.035 0.000 1.144 32 H CB 2.215 31.991 29.762 0.022 0.000 1.793 32 H HN 0.471 nan 8.280 nan 0.000 0.551 33 S N 0.218 115.996 115.700 0.131 0.000 2.567 33 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 33 S C -1.242 173.395 174.600 0.063 0.000 1.152 33 S CA -0.779 57.468 58.200 0.077 0.000 0.835 33 S CB 0.830 64.058 63.200 0.047 0.000 1.115 33 S HN 0.814 nan 8.310 nan 0.000 0.459 34 V N -0.423 119.521 119.914 0.050 0.000 2.680 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 34 V C -0.284 175.837 176.094 0.044 0.000 1.052 34 V CA -0.870 61.457 62.300 0.046 0.000 0.908 34 V CB 1.356 33.205 31.823 0.044 0.000 1.001 34 V HN 1.068 nan 8.190 nan 0.000 0.431 35 N N 2.292 121.019 118.700 0.044 0.000 2.455 35 N HA 0.531 5.271 4.740 -0.000 0.000 0.280 35 N C 0.203 175.755 175.510 0.071 0.000 1.055 35 N CA -0.748 52.330 53.050 0.048 0.000 0.961 35 N CB 1.384 39.895 38.487 0.040 0.000 1.121 35 N HN 0.820 nan 8.380 nan 0.000 0.476 36 L N 2.897 124.179 121.223 0.100 0.000 2.766 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.242 36 L C -0.330 176.687 176.870 0.246 0.000 1.136 36 L CA -0.089 54.861 54.840 0.184 0.000 0.933 36 L CB 0.401 42.619 42.059 0.264 0.000 1.241 36 L HN 0.497 nan 8.230 nan 0.000 0.522 37 L N 1.075 122.386 121.223 0.146 0.000 2.295 37 L HA 0.398 4.737 4.340 -0.000 0.000 0.281 37 L C -0.032 176.900 176.870 0.102 0.000 1.018 37 L CA -0.316 54.606 54.840 0.136 0.000 0.841 37 L CB 1.065 43.158 42.059 0.056 0.000 1.218 37 L HN -0.093 nan 8.230 nan 0.000 0.424 38 E N 2.275 122.545 120.200 0.116 0.000 2.338 38 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 38 E C -0.445 176.217 176.600 0.104 0.000 1.029 38 E CA 0.156 56.612 56.400 0.094 0.000 0.872 38 E CB 0.946 30.700 29.700 0.091 0.000 1.015 38 E HN 0.661 nan 8.360 nan 0.000 0.417 39 D N 0.907 121.359 120.400 0.088 0.000 2.562 39 D HA 0.154 4.794 4.640 -0.000 0.000 0.246 39 D C -0.743 175.607 176.300 0.084 0.000 1.347 39 D CA -0.372 53.687 54.000 0.098 0.000 0.800 39 D CB 0.070 40.909 40.800 0.066 0.000 1.111 39 D HN 0.105 nan 8.370 nan 0.000 0.508 40 S N 0.028 115.768 115.700 0.068 0.000 2.501 40 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 40 S C -0.966 173.676 174.600 0.071 0.000 1.096 40 S CA -0.755 57.447 58.200 0.004 0.000 1.063 40 S CB 1.008 64.198 63.200 -0.015 0.000 1.042 40 S HN 0.572 nan 8.310 nan 0.000 0.494 41 H N -0.514 118.580 119.070 0.040 0.000 3.012 41 H HA 0.521 5.077 4.556 -0.000 0.000 0.367 41 H C -0.560 174.782 175.328 0.024 0.000 1.211 41 H CA -1.102 54.970 56.048 0.040 0.000 1.139 41 H CB 0.474 30.276 29.762 0.067 0.000 1.838 41 H HN 0.610 nan 8.280 nan 0.000 0.550 45 K N 0.402 120.884 120.400 0.137 0.000 2.385 45 K HA 0.615 4.935 4.320 -0.000 0.000 0.248 45 K C -0.637 176.039 176.600 0.126 0.000 0.955 45 K CA -0.880 55.488 56.287 0.134 0.000 0.816 45 K CB 2.598 35.156 32.500 0.096 0.000 1.250 45 K HN -0.032 nan 8.250 nan 0.000 0.434 46 L N 2.735 124.046 121.223 0.146 0.000 2.283 46 L HA 0.269 4.608 4.340 -0.000 0.000 0.287 46 L C -0.302 176.672 176.870 0.173 0.000 1.073 46 L CA -0.624 54.312 54.840 0.160 0.000 0.822 46 L CB 0.306 42.458 42.059 0.155 0.000 1.186 46 L HN 0.636 nan 8.230 nan 0.000 0.436 47 c N 2.783 121.497 118.600 0.189 0.000 2.380 47 c HA 0.580 5.150 4.570 -0.000 0.000 0.393 47 c C 0.964 175.162 174.090 0.180 0.000 1.284 47 c CA -0.769 55.651 56.329 0.151 0.000 2.033 47 c CB 1.841 44.418 42.510 0.111 0.000 2.165 47 c HN 0.896 nan 8.230 nan 0.000 0.540 48 R N 0.449 121.011 120.500 0.104 0.000 2.523 48 R HA 0.496 4.836 4.340 -0.000 0.000 0.216 48 R C 1.102 177.469 176.300 0.111 0.000 1.279 48 R CA 0.385 56.531 56.100 0.078 0.000 1.015 48 R CB -0.851 29.458 30.300 0.015 0.000 1.756 48 R HN 0.903 nan 8.270 nan 0.000 0.528 49 G N -0.431 108.383 108.800 0.025 0.000 2.333 49 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.332 49 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.332 49 G C 1.038 175.936 174.900 -0.003 0.000 0.727 49 G CA 1.376 46.479 45.100 0.004 0.000 0.753 49 G HN 1.365 nan 8.290 nan 0.000 0.495 50 G N -1.668 107.135 108.800 0.005 0.000 2.168 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G C 0.353 175.245 174.900 -0.013 0.000 0.977 50 G CA 0.525 45.624 45.100 -0.002 0.000 0.659 50 G HN 0.942 nan 8.290 nan 0.000 0.533 51 I N 0.988 121.546 120.570 -0.020 0.000 2.412 51 I HA 0.619 4.789 4.170 -0.000 0.000 0.296 51 I C 0.918 177.000 176.117 -0.059 0.000 0.987 51 I CA -0.707 60.567 61.300 -0.043 0.000 1.180 51 I CB 1.792 39.751 38.000 -0.068 0.000 1.340 51 I HN 0.225 nan 8.210 nan 0.000 0.455 52 A N 8.514 131.291 122.820 -0.072 0.000 2.406 52 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 52 A C -2.344 175.113 177.584 -0.212 0.000 1.082 52 A CA -0.877 51.089 52.037 -0.118 0.000 0.786 52 A CB -0.359 18.586 19.000 -0.092 0.000 1.029 52 A HN 0.471 nan 8.150 nan 0.000 0.495 53 P HA 0.313 nan 4.420 nan 0.000 0.281 53 P C -0.907 176.161 177.300 -0.385 0.000 1.264 53 P CA -0.532 62.165 63.100 -0.671 0.000 0.824 53 P CB 0.950 31.829 31.700 -1.368 0.000 1.092 54 L N 1.995 122.982 121.223 -0.393 0.000 2.282 54 L HA 0.224 4.564 4.340 -0.000 0.000 0.287 54 L C 0.198 176.794 176.870 -0.456 0.000 1.075 54 L CA 0.173 54.733 54.840 -0.466 0.000 0.839 54 L CB -0.351 41.205 42.059 -0.839 0.000 1.219 54 L HN 0.235 nan 8.230 nan 0.000 0.434 55 Q N 4.928 124.521 119.800 -0.344 0.000 2.337 55 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 55 Q C 0.679 176.496 176.000 -0.305 0.000 0.997 55 Q CA 0.064 55.703 55.803 -0.273 0.000 0.925 55 Q CB 1.398 30.023 28.738 -0.189 0.000 1.212 55 Q HN 0.838 nan 8.270 nan 0.000 0.436 56 L N 1.915 122.946 121.223 -0.321 0.000 2.341 56 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 56 L C 1.497 178.260 176.870 -0.179 0.000 1.115 56 L CA 0.736 55.391 54.840 -0.308 0.000 0.820 56 L CB -0.366 41.507 42.059 -0.309 0.000 0.944 56 L HN 0.943 nan 8.230 nan 0.000 0.452 57 G N 1.838 110.551 108.800 -0.144 0.000 2.634 57 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.318 57 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.318 57 G C 1.060 175.918 174.900 -0.070 0.000 1.207 57 G CA 0.681 45.724 45.100 -0.094 0.000 0.987 57 G HN 0.335 nan 8.290 nan 0.000 0.547 58 K N 0.924 121.293 120.400 -0.052 0.000 2.365 58 K HA 0.094 4.414 4.320 -0.000 0.000 0.199 58 K C 1.211 177.792 176.600 -0.030 0.000 1.045 58 K CA 1.463 57.730 56.287 -0.033 0.000 0.962 58 K CB -0.875 31.613 32.500 -0.019 0.000 0.759 58 K HN 0.566 nan 8.250 nan 0.000 0.469 59 c N 2.424 121.000 118.600 -0.040 0.000 2.335 59 c HA 0.397 4.966 4.570 -0.000 0.000 0.363 59 c C 0.502 174.568 174.090 -0.041 0.000 1.198 59 c CA -0.956 55.358 56.329 -0.025 0.000 2.279 59 c CB 0.812 43.319 42.510 -0.005 0.000 2.334 59 c HN 0.664 nan 8.230 nan 0.000 0.559 60 N N -0.371 118.324 118.700 -0.010 0.000 2.890 60 N HA 0.497 5.237 4.740 -0.000 0.000 0.317 60 N C 0.233 175.778 175.510 0.058 0.000 1.355 60 N CA -0.801 52.246 53.050 -0.005 0.000 0.803 60 N CB 0.069 38.560 38.487 0.006 0.000 1.465 60 N HN 0.299 nan 8.380 nan 0.000 0.591 61 I N 0.088 120.704 120.570 0.078 0.000 2.151 61 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 61 I C 2.360 178.546 176.117 0.115 0.000 1.080 61 I CA 2.184 63.575 61.300 0.151 0.000 1.339 61 I CB -0.990 37.002 38.000 -0.013 0.000 1.039 61 I HN 0.786 nan 8.210 nan 0.000 0.409 62 A N 0.308 123.156 122.820 0.047 0.000 1.865 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 62 A C 2.522 180.099 177.584 -0.013 0.000 1.191 62 A CA 2.053 54.028 52.037 -0.103 0.000 0.623 62 A CB -1.663 17.065 19.000 -0.454 0.000 0.826 62 A HN 0.459 nan 8.150 nan 0.000 0.444 63 G N -1.740 107.070 108.800 0.016 0.000 2.450 63 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 63 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 63 G C 1.344 176.330 174.900 0.144 0.000 1.130 63 G CA 1.247 46.392 45.100 0.075 0.000 0.760 63 G HN 0.724 nan 8.290 nan 0.000 0.557 64 W N 1.229 122.491 121.300 -0.063 0.000 2.413 64 W HA 0.094 4.754 4.660 -0.000 0.000 0.315 64 W C 2.262 178.754 176.519 -0.045 0.000 1.186 64 W CA 1.104 58.408 57.345 -0.069 0.000 1.326 64 W CB -0.768 28.611 29.460 -0.135 0.000 1.153 64 W HN 0.112 nan 8.180 nan 0.000 0.489 65 L N 0.458 121.465 121.223 -0.361 0.000 2.017 65 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 65 L C 2.649 179.424 176.870 -0.158 0.000 1.073 65 L CA 1.496 55.998 54.840 -0.564 0.000 0.745 65 L CB -1.156 40.570 42.059 -0.555 0.000 0.894 65 L HN 0.061 nan 8.230 nan 0.000 0.432 66 L N -0.285 120.872 121.223 -0.110 0.000 2.141 66 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 66 L C 1.211 178.071 176.870 -0.017 0.000 1.094 66 L CA 0.883 55.621 54.840 -0.170 0.000 0.763 66 L CB -0.745 41.017 42.059 -0.494 0.000 0.908 66 L HN 0.578 nan 8.230 nan 0.000 0.437 67 G N 1.107 109.943 108.800 0.060 0.000 2.356 67 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.233 67 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.233 67 G C -0.027 174.966 174.900 0.156 0.000 1.105 67 G CA -0.183 44.979 45.100 0.103 0.000 0.861 67 G HN 0.355 nan 8.290 nan 0.000 0.493 68 N N 0.496 119.307 118.700 0.186 0.000 2.356 68 N HA 0.106 4.846 4.740 -0.000 0.000 0.252 68 N C -0.403 175.127 175.510 0.032 0.000 1.241 68 N CA -0.606 52.517 53.050 0.122 0.000 0.861 68 N CB 1.044 39.598 38.487 0.111 0.000 1.075 68 N HN 0.095 nan 8.380 nan 0.000 0.461 69 P HA -0.108 nan 4.420 nan 0.000 0.218 69 P C 0.248 177.604 177.300 0.093 0.000 1.146 69 P CA 1.227 64.322 63.100 -0.007 0.000 0.813 69 P CB 0.263 31.993 31.700 0.049 0.000 0.778 70 E N -1.803 118.451 120.200 0.089 0.000 2.437 70 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 70 E C 0.277 176.918 176.600 0.069 0.000 1.054 70 E CA 0.236 56.695 56.400 0.098 0.000 0.874 70 E CB -0.471 29.268 29.700 0.064 0.000 1.011 70 E HN 0.294 nan 8.360 nan 0.000 0.474 71 c N 0.323 118.961 118.600 0.063 0.000 3.115 71 c HA 0.198 4.768 4.570 -0.000 0.000 0.277 71 c C 1.393 175.517 174.090 0.058 0.000 1.460 71 c CA -0.826 55.538 56.329 0.059 0.000 1.789 71 c CB -0.255 42.309 42.510 0.091 0.000 2.674 71 c HN 0.196 nan 8.230 nan 0.000 0.582 72 D N 1.653 122.078 120.400 0.042 0.000 2.271 72 D HA -0.113 4.526 4.640 -0.000 0.000 0.207 72 D C 1.905 178.225 176.300 0.033 0.000 0.983 72 D CA 1.032 55.045 54.000 0.020 0.000 0.878 72 D CB -0.083 40.715 40.800 -0.003 0.000 0.920 72 D HN 0.492 nan 8.370 nan 0.000 0.479 73 L N -0.096 121.145 121.223 0.031 0.000 2.191 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 73 L C 2.154 179.030 176.870 0.010 0.000 1.103 73 L CA 0.656 55.504 54.840 0.013 0.000 0.769 73 L CB -0.150 41.903 42.059 -0.011 0.000 0.908 73 L HN 0.109 nan 8.230 nan 0.000 0.438 74 L N -1.233 120.005 121.223 0.025 0.000 2.341 74 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 74 L C 2.343 179.317 176.870 0.173 0.000 1.115 74 L CA 0.212 55.079 54.840 0.045 0.000 0.820 74 L CB -0.343 41.724 42.059 0.013 0.000 0.944 74 L HN 0.231 nan 8.230 nan 0.000 0.452 75 L N 0.328 121.637 121.223 0.144 0.000 2.064 75 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 75 L C 2.788 179.749 176.870 0.152 0.000 1.077 75 L CA 2.270 57.187 54.840 0.128 0.000 0.766 75 L CB -1.140 40.934 42.059 0.026 0.000 0.890 75 L HN 0.514 nan 8.230 nan 0.000 0.435 76 T N -3.680 110.949 114.554 0.125 0.000 3.067 76 T HA 0.076 4.425 4.350 -0.000 0.000 0.261 76 T C 0.751 175.562 174.700 0.185 0.000 1.110 76 T CA -0.138 62.041 62.100 0.131 0.000 1.113 76 T CB -0.422 68.495 68.868 0.082 0.000 0.917 76 T HN 0.005 nan 8.240 nan 0.000 0.499 77 V N 3.297 123.332 119.914 0.202 0.000 2.572 77 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 77 V C 1.172 177.489 176.094 0.372 0.000 1.039 77 V CA 0.425 62.852 62.300 0.212 0.000 1.055 77 V CB 0.989 32.871 31.823 0.099 0.000 0.969 77 V HN 0.705 nan 8.190 nan 0.000 0.482 78 S N 1.320 117.199 115.700 0.297 0.000 2.911 78 S HA 0.286 4.756 4.470 -0.000 0.000 0.261 78 S C 0.126 174.733 174.600 0.012 0.000 1.021 78 S CA 0.166 58.533 58.200 0.279 0.000 1.222 78 S CB 0.537 63.998 63.200 0.435 0.000 1.171 78 S HN 0.744 nan 8.310 nan 0.000 0.669 79 S N 0.740 116.480 115.700 0.067 0.000 2.536 79 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 79 S C -1.993 172.588 174.600 -0.032 0.000 1.134 79 S CA -0.628 57.437 58.200 -0.226 0.000 0.897 79 S CB 1.035 64.148 63.200 -0.145 0.000 1.094 79 S HN 0.862 nan 8.310 nan 0.000 0.473 80 W N 1.916 123.113 121.300 -0.172 0.000 3.153 80 W HA 0.513 5.173 4.660 -0.000 0.000 0.316 80 W C 0.210 176.636 176.519 -0.154 0.000 1.255 80 W CA -0.190 57.035 57.345 -0.200 0.000 1.192 80 W CB 0.138 29.434 29.460 -0.273 0.000 1.400 80 W HN 0.517 nan 8.180 nan 0.000 0.568 81 S N -0.005 115.682 115.700 -0.021 0.000 2.478 81 S HA 0.317 4.787 4.470 -0.000 0.000 0.222 81 S C -0.078 174.686 174.600 0.273 0.000 1.008 81 S CA 1.178 59.400 58.200 0.037 0.000 0.928 81 S CB -0.441 62.799 63.200 0.066 0.000 0.781 81 S HN 1.029 nan 8.310 nan 0.000 0.518 82 Y N -1.565 118.883 120.300 0.248 0.000 2.732 82 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 82 Y C -1.683 174.242 175.900 0.042 0.000 1.203 82 Y CA -1.930 56.275 58.100 0.175 0.000 1.092 82 Y CB 0.423 38.901 38.460 0.031 0.000 1.345 82 Y HN -0.028 nan 8.280 nan 0.000 0.458 83 I N 2.822 123.439 120.570 0.079 0.000 2.412 83 I HA 0.631 4.801 4.170 -0.000 0.000 0.296 83 I C -0.884 175.181 176.117 -0.085 0.000 0.987 83 I CA -1.354 59.808 61.300 -0.230 0.000 1.180 83 I CB 1.801 39.573 38.000 -0.380 0.000 1.340 83 I HN 0.466 nan 8.210 nan 0.000 0.455 84 V N 5.378 125.191 119.914 -0.169 0.000 2.487 84 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 84 V C -0.251 175.755 176.094 -0.147 0.000 1.028 84 V CA -0.691 61.553 62.300 -0.093 0.000 0.860 84 V CB 1.676 33.473 31.823 -0.043 0.000 0.991 84 V HN 0.703 nan 8.190 nan 0.000 0.427 85 E N 2.058 122.192 120.200 -0.109 0.000 2.195 85 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 85 E C -0.221 176.337 176.600 -0.071 0.000 0.923 85 E CA -0.516 55.824 56.400 -0.101 0.000 0.790 85 E CB 2.478 32.126 29.700 -0.087 0.000 1.155 85 E HN 0.876 nan 8.360 nan 0.000 0.402 86 T N -1.462 113.055 114.554 -0.061 0.000 2.893 86 T HA 0.220 4.570 4.350 -0.000 0.000 0.281 86 T C 0.981 175.663 174.700 -0.030 0.000 1.027 86 T CA -0.644 61.431 62.100 -0.041 0.000 0.953 86 T CB 1.028 69.873 68.868 -0.039 0.000 1.434 86 T HN 0.199 nan 8.240 nan 0.000 0.597 87 S N 0.763 116.452 115.700 -0.019 0.000 2.562 87 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 87 S C 0.891 175.483 174.600 -0.014 0.000 0.975 87 S CA -0.089 58.104 58.200 -0.012 0.000 0.918 87 S CB -0.351 62.847 63.200 -0.003 0.000 0.772 87 S HN 0.625 nan 8.310 nan 0.000 0.531 88 N N 1.105 119.794 118.700 -0.019 0.000 2.338 88 N HA 0.172 4.912 4.740 -0.000 0.000 0.251 88 N C -0.854 174.642 175.510 -0.024 0.000 1.199 88 N CA 0.029 53.068 53.050 -0.018 0.000 0.879 88 N CB 0.969 39.446 38.487 -0.016 0.000 1.159 88 N HN 0.011 nan 8.380 nan 0.000 0.514 89 S N 1.103 116.786 115.700 -0.029 0.000 4.087 89 S HA 0.124 4.594 4.470 -0.000 0.000 0.213 89 S C 0.517 175.103 174.600 -0.024 0.000 1.415 89 S CA -0.369 57.811 58.200 -0.033 0.000 0.893 89 S CB 0.130 63.303 63.200 -0.045 0.000 1.529 89 S HN 0.185 nan 8.310 nan 0.000 0.457 90 D N 1.178 121.567 120.400 -0.019 0.000 2.398 90 D HA 0.031 4.671 4.640 -0.000 0.000 0.210 90 D C -0.096 176.195 176.300 -0.014 0.000 1.094 90 D CA 0.071 54.061 54.000 -0.017 0.000 0.839 90 D CB 0.121 40.914 40.800 -0.012 0.000 0.963 90 D HN 0.461 nan 8.370 nan 0.000 0.506 91 N N 0.837 119.531 118.700 -0.009 0.000 2.415 91 N HA 0.318 5.057 4.740 -0.000 0.000 0.250 91 N C 0.518 176.030 175.510 0.004 0.000 1.127 91 N CA -0.408 52.644 53.050 0.003 0.000 0.945 91 N CB 1.418 39.912 38.487 0.012 0.000 1.196 91 N HN 0.058 nan 8.380 nan 0.000 0.499 92 G N 0.465 109.261 108.800 -0.006 0.000 2.890 92 G HA2 0.045 4.005 3.960 -0.000 0.000 0.199 92 G HA3 0.045 4.005 3.960 -0.000 0.000 0.199 92 G C -0.267 174.636 174.900 0.004 0.000 1.729 92 G CA -0.274 44.805 45.100 -0.035 0.000 0.767 92 G HN 0.401 nan 8.290 nan 0.000 0.804 93 T N 0.435 114.956 114.554 -0.055 0.000 2.992 93 T HA 0.296 4.646 4.350 -0.000 0.000 0.299 93 T C 1.613 176.401 174.700 0.146 0.000 1.027 93 T CA 0.171 62.270 62.100 -0.001 0.000 1.001 93 T CB -0.014 68.746 68.868 -0.181 0.000 1.005 93 T HN 0.741 nan 8.240 nan 0.000 0.599 94 c N 1.765 120.473 118.600 0.180 0.000 2.413 94 c HA 0.053 4.622 4.570 -0.000 0.000 0.277 94 c C 1.192 175.379 174.090 0.163 0.000 1.265 94 c CA -0.574 55.806 56.329 0.085 0.000 1.752 94 c CB -1.717 40.765 42.510 -0.048 0.000 1.998 94 c HN 0.811 nan 8.230 nan 0.000 0.489 95 Y N 4.688 125.111 120.300 0.206 0.000 2.350 95 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 95 Y C -1.890 174.177 175.900 0.278 0.000 1.006 95 Y CA -2.859 55.388 58.100 0.245 0.000 1.166 95 Y CB 0.690 39.337 38.460 0.311 0.000 1.168 95 Y HN 0.156 nan 8.280 nan 0.000 0.502 96 P HA 0.175 nan 4.420 nan 0.000 0.264 96 P C -0.041 177.463 177.300 0.340 0.000 1.179 96 P CA 0.737 63.964 63.100 0.210 0.000 0.763 96 P CB 0.996 32.727 31.700 0.052 0.000 0.806 97 G N 1.012 109.962 108.800 0.250 0.000 2.343 97 G HA2 0.268 4.228 3.960 -0.000 0.000 0.289 97 G HA3 0.268 4.228 3.960 -0.000 0.000 0.289 97 G C -2.200 172.801 174.900 0.167 0.000 1.295 97 G CA -0.563 44.652 45.100 0.193 0.000 0.869 97 G HN 0.611 nan 8.290 nan 0.000 0.522 98 D N -0.935 119.522 120.400 0.095 0.000 2.375 98 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 98 D C -1.172 175.184 176.300 0.094 0.000 1.061 98 D CA -0.586 53.464 54.000 0.084 0.000 0.834 98 D CB 1.420 42.237 40.800 0.028 0.000 1.247 98 D HN 0.302 nan 8.370 nan 0.000 0.489 99 F N 5.446 125.384 119.950 -0.020 0.000 2.334 99 F HA 0.316 4.843 4.527 -0.000 0.000 0.365 99 F C 0.087 175.889 175.800 0.003 0.000 1.124 99 F CA -1.086 56.886 58.000 -0.046 0.000 1.166 99 F CB 0.332 39.193 39.000 -0.232 0.000 1.355 99 F HN 0.239 nan 8.300 nan 0.000 0.532 100 I N 5.770 126.380 120.570 0.067 0.000 2.752 100 I HA -0.099 4.070 4.170 -0.000 0.000 0.289 100 I C 0.639 176.997 176.117 0.403 0.000 1.197 100 I CA 0.352 61.721 61.300 0.114 0.000 1.432 100 I CB -0.183 37.740 38.000 -0.129 0.000 1.359 100 I HN 0.656 nan 8.210 nan 0.000 0.571 101 D N 4.656 125.268 120.400 0.353 0.000 2.686 101 D HA -0.297 4.343 4.640 -0.000 0.000 0.235 101 D C 0.946 177.600 176.300 0.590 0.000 1.160 101 D CA 0.679 54.934 54.000 0.426 0.000 0.645 101 D CB -1.017 40.014 40.800 0.385 0.000 1.039 101 D HN 0.717 nan 8.370 nan 0.000 0.423 102 Y N 0.889 121.358 120.300 0.281 0.000 2.145 102 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 102 Y C 2.057 177.888 175.900 -0.116 0.000 1.145 102 Y CA 2.256 60.332 58.100 -0.039 0.000 1.148 102 Y CB 0.060 38.373 38.460 -0.244 0.000 0.981 102 Y HN -0.022 nan 8.280 nan 0.000 0.507 103 E N 0.216 120.333 120.200 -0.139 0.000 2.153 103 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 103 E C 2.098 178.603 176.600 -0.158 0.000 0.988 103 E CA 1.373 57.632 56.400 -0.235 0.000 0.811 103 E CB -0.202 29.461 29.700 -0.062 0.000 0.746 103 E HN 0.450 nan 8.360 nan 0.000 0.466 104 E N 0.092 120.304 120.200 0.020 0.000 2.072 104 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 104 E C 2.011 178.601 176.600 -0.018 0.000 0.985 104 E CA 0.503 56.972 56.400 0.115 0.000 0.801 104 E CB -0.264 29.642 29.700 0.343 0.000 0.750 104 E HN 0.181 nan 8.360 nan 0.000 0.452 105 L N 1.573 122.672 121.223 -0.206 0.000 2.042 105 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 105 L C 2.164 178.723 176.870 -0.518 0.000 1.076 105 L CA 1.707 56.099 54.840 -0.746 0.000 0.749 105 L CB -0.424 40.980 42.059 -1.092 0.000 0.893 105 L HN -0.042 nan 8.230 nan 0.000 0.432 106 R N -0.650 119.545 120.500 -0.509 0.000 2.096 106 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 106 R C 2.177 178.342 176.300 -0.224 0.000 1.127 106 R CA 1.367 57.224 56.100 -0.405 0.000 0.968 106 R CB -0.274 29.726 30.300 -0.500 0.000 0.861 106 R HN 0.393 nan 8.270 nan 0.000 0.440 107 E N 0.632 120.728 120.200 -0.173 0.000 2.077 107 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 107 E C 1.952 178.525 176.600 -0.046 0.000 0.989 107 E CA 1.280 57.633 56.400 -0.079 0.000 0.800 107 E CB 0.085 29.765 29.700 -0.033 0.000 0.746 107 E HN 0.150 nan 8.360 nan 0.000 0.452 108 Q N -0.352 119.408 119.800 -0.066 0.000 2.096 108 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 108 Q C 1.981 177.975 176.000 -0.009 0.000 0.982 108 Q CA 0.862 56.649 55.803 -0.026 0.000 0.850 108 Q CB -0.277 28.419 28.738 -0.069 0.000 0.901 108 Q HN 0.306 nan 8.270 nan 0.000 0.422 109 L N 0.667 121.860 121.223 -0.049 0.000 2.275 109 L HA -0.062 4.277 4.340 -0.000 0.000 0.215 109 L C 2.153 179.093 176.870 0.116 0.000 1.119 109 L CA 1.255 56.123 54.840 0.047 0.000 0.790 109 L CB -1.026 41.038 42.059 0.009 0.000 0.919 109 L HN 0.054 nan 8.230 nan 0.000 0.443 110 S N -0.590 115.142 115.700 0.053 0.000 2.442 110 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 110 S C 1.556 176.209 174.600 0.088 0.000 1.007 110 S CA 1.154 59.394 58.200 0.067 0.000 0.965 110 S CB -0.237 62.974 63.200 0.019 0.000 0.773 110 S HN 0.634 nan 8.310 nan 0.000 0.504 111 S N 0.269 116.017 115.700 0.080 0.000 2.561 111 S HA 0.404 4.874 4.470 -0.000 0.000 0.245 111 S C -0.152 174.493 174.600 0.074 0.000 1.001 111 S CA -0.579 57.660 58.200 0.066 0.000 1.002 111 S CB 0.177 63.408 63.200 0.051 0.000 0.805 111 S HN 0.066 nan 8.310 nan 0.000 0.458 112 V N 2.978 122.968 119.914 0.127 0.000 2.378 112 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 112 V C 0.962 177.032 176.094 -0.040 0.000 1.016 112 V CA -0.239 62.134 62.300 0.121 0.000 0.840 112 V CB 1.370 33.366 31.823 0.289 0.000 0.994 112 V HN 0.588 nan 8.190 nan 0.000 0.431 113 S N 2.355 117.874 115.700 -0.303 0.000 2.503 113 S HA 0.227 4.697 4.470 -0.000 0.000 0.215 113 S C 0.611 174.493 174.600 -1.196 0.000 1.003 113 S CA 0.339 58.131 58.200 -0.680 0.000 0.910 113 S CB 0.188 63.164 63.200 -0.372 0.000 0.790 113 S HN 1.073 nan 8.310 nan 0.000 0.514 114 S N 0.232 115.416 115.700 -0.860 0.000 2.627 114 S HA 0.726 5.196 4.470 -0.000 0.000 0.268 114 S C -1.302 173.195 174.600 -0.172 0.000 1.130 114 S CA -1.018 56.713 58.200 -0.781 0.000 0.819 114 S CB 0.839 63.783 63.200 -0.427 0.000 1.100 114 S HN 0.829 nan 8.310 nan 0.000 0.465 115 F N -1.023 118.980 119.950 0.088 0.000 2.745 115 F HA 0.900 5.427 4.527 -0.000 0.000 0.316 115 F C -1.542 174.408 175.800 0.251 0.000 1.155 115 F CA -1.572 56.562 58.000 0.223 0.000 0.937 115 F CB 0.524 39.736 39.000 0.354 0.000 1.361 115 F HN 0.659 nan 8.300 nan 0.000 0.472 116 E N 1.005 121.567 120.200 0.603 0.000 2.325 116 E HA 0.254 4.604 4.350 -0.000 0.000 0.248 116 E C -1.157 175.617 176.600 0.289 0.000 0.912 116 E CA -0.779 55.870 56.400 0.414 0.000 0.782 116 E CB 1.892 31.758 29.700 0.278 0.000 1.264 116 E HN 0.569 nan 8.360 nan 0.000 0.417 117 K N 3.938 124.414 120.400 0.127 0.000 2.412 117 K HA 0.274 4.593 4.320 -0.000 0.000 0.281 117 K C -0.929 175.683 176.600 0.020 0.000 1.027 117 K CA -0.041 56.108 56.287 -0.230 0.000 0.989 117 K CB 0.321 32.683 32.500 -0.229 0.000 0.935 117 K HN 0.435 nan 8.250 nan 0.000 0.475 118 F N 0.423 120.246 119.950 -0.212 0.000 2.619 118 F HA 0.260 4.787 4.527 -0.000 0.000 0.308 118 F C -0.718 174.901 175.800 -0.301 0.000 1.097 118 F CA -1.233 56.681 58.000 -0.144 0.000 0.953 118 F CB 1.156 40.064 39.000 -0.153 0.000 1.287 118 F HN 0.507 nan 8.300 nan 0.000 0.446 119 E N 3.987 123.987 120.200 -0.334 0.000 1.795 119 E HA 0.092 4.442 4.350 -0.000 0.000 0.261 119 E C 1.093 177.398 176.600 -0.491 0.000 1.238 119 E CA -0.118 55.813 56.400 -0.782 0.000 1.001 119 E CB 0.218 29.515 29.700 -0.673 0.000 1.065 119 E HN 0.864 nan 8.360 nan 0.000 0.418 120 I N 3.722 123.841 120.570 -0.752 0.000 2.194 120 I HA -0.208 3.961 4.170 -0.000 0.000 0.246 120 I C -0.029 175.681 176.117 -0.677 0.000 1.093 120 I CA 1.324 62.152 61.300 -0.787 0.000 1.355 120 I CB 0.197 37.476 38.000 -1.201 0.000 1.046 120 I HN 0.395 nan 8.210 nan 0.000 0.413 121 F N 1.579 121.361 119.950 -0.280 0.000 2.564 121 F HA 0.412 4.938 4.527 -0.000 0.000 0.361 121 F C -2.280 173.401 175.800 -0.198 0.000 1.161 121 F CA -2.309 55.560 58.000 -0.219 0.000 1.198 121 F CB 0.582 39.528 39.000 -0.090 0.000 1.424 121 F HN -0.160 nan 8.300 nan 0.000 0.517 122 P HA -0.142 nan 4.420 nan 0.000 0.259 122 P C 0.825 178.126 177.300 0.001 0.000 1.163 122 P CA 0.501 63.561 63.100 -0.067 0.000 0.760 122 P CB 0.754 32.415 31.700 -0.064 0.000 0.762 123 K N 3.047 123.482 120.400 0.059 0.000 2.063 123 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 123 K C 1.320 178.002 176.600 0.136 0.000 1.048 123 K CA 2.100 58.484 56.287 0.162 0.000 0.928 123 K CB -0.309 32.273 32.500 0.137 0.000 0.713 123 K HN 0.522 nan 8.250 nan 0.000 0.442 124 T N -2.198 112.394 114.554 0.063 0.000 3.169 124 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 124 T C 1.094 175.798 174.700 0.008 0.000 1.111 124 T CA 0.549 62.676 62.100 0.045 0.000 1.010 124 T CB 0.194 69.081 68.868 0.032 0.000 0.984 124 T HN 0.259 nan 8.240 nan 0.000 0.537 125 S N -1.389 114.289 115.700 -0.037 0.000 2.820 125 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 125 S C 1.388 175.868 174.600 -0.201 0.000 1.043 125 S CA -0.225 57.924 58.200 -0.085 0.000 1.245 125 S CB 0.025 63.185 63.200 -0.067 0.000 1.187 125 S HN 0.262 nan 8.310 nan 0.000 0.673 126 S N 0.662 116.132 115.700 -0.382 0.000 2.486 126 S HA 0.256 4.726 4.470 -0.000 0.000 0.220 126 S C -0.546 173.434 174.600 -1.033 0.000 1.011 126 S CA -0.184 57.496 58.200 -0.867 0.000 0.921 126 S CB -0.196 62.198 63.200 -1.343 0.000 0.785 126 S HN 0.781 nan 8.310 nan 0.000 0.517 127 W N 1.466 122.723 121.300 -0.072 0.000 2.104 127 W HA 0.434 5.094 4.660 -0.000 0.000 0.291 127 W C -2.603 173.912 176.519 -0.006 0.000 0.936 127 W CA -1.774 55.542 57.345 -0.047 0.000 1.856 127 W CB -0.060 29.349 29.460 -0.084 0.000 2.036 127 W HN 0.005 nan 8.180 nan 0.000 0.393 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C 0.753 178.063 177.300 0.016 0.000 1.150 128 P CA 1.591 64.716 63.100 0.042 0.000 0.837 128 P CB 0.346 32.045 31.700 -0.003 0.000 0.786 129 N N -0.778 117.923 118.700 0.001 0.000 2.320 129 N HA 0.056 4.796 4.740 -0.000 0.000 0.237 129 N C -0.093 175.087 175.510 -0.551 0.000 1.129 129 N CA 0.249 53.169 53.050 -0.217 0.000 0.854 129 N CB -0.079 38.252 38.487 -0.260 0.000 1.083 129 N HN 0.367 nan 8.380 nan 0.000 0.504 130 H N -0.360 118.662 119.070 -0.080 0.000 3.016 130 H HA 0.195 4.751 4.556 -0.000 0.000 0.362 130 H C -0.793 174.473 175.328 -0.102 0.000 1.233 130 H CA -0.606 55.344 56.048 -0.165 0.000 1.124 130 H CB 2.183 31.785 29.762 -0.267 0.000 1.850 130 H HN -0.018 nan 8.280 nan 0.000 0.549 131 E N 1.496 121.691 120.200 -0.007 0.000 2.180 131 E HA 0.099 4.449 4.350 -0.000 0.000 0.283 131 E C -0.072 176.495 176.600 -0.056 0.000 1.061 131 E CA -0.300 56.078 56.400 -0.038 0.000 0.861 131 E CB 0.506 30.164 29.700 -0.071 0.000 1.056 131 E HN 0.655 nan 8.360 nan 0.000 0.407 132 T N 2.282 116.819 114.554 -0.027 0.000 3.213 132 T HA 0.264 4.613 4.350 -0.000 0.000 0.240 132 T C 0.520 175.198 174.700 -0.035 0.000 1.033 132 T CA -0.597 61.485 62.100 -0.029 0.000 1.087 132 T CB -0.314 68.592 68.868 0.063 0.000 1.119 132 T HN 0.661 nan 8.240 nan 0.000 0.571 133 R N 0.209 120.601 120.500 -0.179 0.000 3.868 133 R HA -0.190 4.150 4.340 -0.000 0.000 0.245 133 R C 1.215 177.264 176.300 -0.419 0.000 1.233 133 R CA 1.030 56.978 56.100 -0.254 0.000 0.832 133 R CB -1.351 28.790 30.300 -0.265 0.000 1.136 133 R HN 0.706 nan 8.270 nan 0.000 0.561 134 G N 1.068 109.620 108.800 -0.413 0.000 3.197 134 G HA2 0.354 4.314 3.960 -0.000 0.000 0.257 134 G HA3 0.354 4.314 3.960 -0.000 0.000 0.257 134 G C 0.149 174.802 174.900 -0.411 0.000 0.835 134 G CA 0.106 44.849 45.100 -0.595 0.000 2.001 134 G HN 0.169 nan 8.290 nan 0.000 0.625 135 V N -1.841 117.910 119.914 -0.271 0.000 3.001 135 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 135 V C -0.447 175.725 176.094 0.130 0.000 1.099 135 V CA -0.811 61.510 62.300 0.035 0.000 0.989 135 V CB 2.016 33.867 31.823 0.047 0.000 1.040 135 V HN 0.223 nan 8.190 nan 0.000 0.434 136 T N 1.053 115.792 114.554 0.309 0.000 2.894 136 T HA 0.684 5.034 4.350 -0.000 0.000 0.309 136 T C 0.666 175.495 174.700 0.215 0.000 1.208 136 T CA 0.201 62.498 62.100 0.328 0.000 1.016 136 T CB 1.833 71.075 68.868 0.623 0.000 1.192 136 T HN 1.666 nan 8.240 nan 0.000 0.491 137 A N 1.897 124.805 122.820 0.147 0.000 2.239 137 A HA 0.467 4.787 4.320 -0.000 0.000 0.209 137 A C 2.042 179.669 177.584 0.072 0.000 1.171 137 A CA 1.228 53.319 52.037 0.089 0.000 0.768 137 A CB -0.678 18.357 19.000 0.058 0.000 0.790 137 A HN 1.082 nan 8.150 nan 0.000 0.478 138 A N -2.010 120.866 122.820 0.093 0.000 2.195 138 A HA 0.237 4.556 4.320 -0.000 0.000 0.210 138 A C 0.856 178.470 177.584 0.050 0.000 1.165 138 A CA 0.780 52.841 52.037 0.041 0.000 0.806 138 A CB -0.335 18.643 19.000 -0.037 0.000 0.847 138 A HN 0.515 nan 8.150 nan 0.000 0.482 139 c N 1.519 120.167 118.600 0.081 0.000 3.401 139 c HA 0.352 4.922 4.570 -0.000 0.000 0.204 139 c C -2.608 171.521 174.090 0.064 0.000 1.522 139 c CA -1.557 54.774 56.329 0.003 0.000 1.409 139 c CB 0.088 42.521 42.510 -0.128 0.000 1.967 139 c HN 0.403 nan 8.230 nan 0.000 0.496 140 P HA 0.196 nan 4.420 nan 0.000 0.277 140 P C -1.283 176.108 177.300 0.150 0.000 1.240 140 P CA 0.148 63.306 63.100 0.096 0.000 0.798 140 P CB 1.346 33.078 31.700 0.053 0.000 0.979 141 Y N 1.787 122.097 120.300 0.017 0.000 2.332 141 Y HA 0.435 4.985 4.550 -0.000 0.000 0.325 141 Y C -0.071 175.838 175.900 0.015 0.000 1.054 141 Y CA -0.285 57.824 58.100 0.014 0.000 1.119 141 Y CB 1.018 39.490 38.460 0.021 0.000 1.168 141 Y HN 0.772 nan 8.280 nan 0.000 0.439 142 A N 3.987 126.458 122.820 -0.582 0.000 2.800 142 A HA 0.063 4.382 4.320 -0.000 0.000 0.292 142 A C 1.783 179.266 177.584 -0.167 0.000 1.474 142 A CA 1.645 53.428 52.037 -0.423 0.000 0.744 142 A CB -2.074 16.630 19.000 -0.493 0.000 1.044 142 A HN 2.592 nan 8.150 nan 0.000 0.489 143 G N -1.737 106.998 108.800 -0.107 0.000 2.507 143 G HA2 0.076 4.036 3.960 -0.000 0.000 0.240 143 G HA3 0.076 4.036 3.960 -0.000 0.000 0.240 143 G C 1.158 176.052 174.900 -0.010 0.000 1.119 143 G CA 1.462 46.534 45.100 -0.047 0.000 0.664 143 G HN 2.594 nan 8.290 nan 0.000 0.516 144 A N 0.601 123.423 122.820 0.003 0.000 2.354 144 A HA 0.716 5.036 4.320 -0.000 0.000 0.269 144 A C 0.857 178.484 177.584 0.072 0.000 1.109 144 A CA 0.924 52.983 52.037 0.038 0.000 0.800 144 A CB 0.525 19.553 19.000 0.047 0.000 1.045 144 A HN 1.187 nan 8.150 nan 0.000 0.489 145 S N 0.964 116.705 115.700 0.069 0.000 2.558 145 S HA 0.341 4.810 4.470 -0.000 0.000 0.288 145 S C 0.654 175.330 174.600 0.126 0.000 1.318 145 S CA 0.374 58.630 58.200 0.094 0.000 1.056 145 S CB 0.618 63.866 63.200 0.080 0.000 0.853 145 S HN 0.907 nan 8.310 nan 0.000 0.505 146 S N 0.547 116.344 115.700 0.163 0.000 3.359 146 S HA 0.891 5.361 4.470 -0.000 0.000 0.323 146 S C -1.755 173.019 174.600 0.290 0.000 1.143 146 S CA -0.540 57.775 58.200 0.191 0.000 0.989 146 S CB 0.685 63.997 63.200 0.187 0.000 1.375 146 S HN 0.545 nan 8.310 nan 0.000 0.728 147 F N -0.274 119.677 119.950 0.002 0.000 2.877 147 F HA 0.531 5.058 4.527 -0.000 0.000 0.319 147 F C -1.833 173.917 175.800 -0.083 0.000 1.174 147 F CA -1.119 56.850 58.000 -0.051 0.000 0.903 147 F CB 0.416 39.483 39.000 0.112 0.000 1.357 147 F HN 0.626 nan 8.300 nan 0.000 0.472 148 Y N 3.381 123.322 120.300 -0.599 0.000 2.610 148 Y HA 0.197 4.746 4.550 -0.000 0.000 0.332 148 Y C 1.525 177.391 175.900 -0.056 0.000 1.201 148 Y CA -0.097 57.797 58.100 -0.345 0.000 1.465 148 Y CB 0.322 38.477 38.460 -0.507 0.000 1.283 148 Y HN 0.260 nan 8.280 nan 0.000 0.563 149 R N 1.459 122.022 120.500 0.105 0.000 2.235 149 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 149 R C 0.242 176.619 176.300 0.128 0.000 1.059 149 R CA 0.627 56.770 56.100 0.072 0.000 0.997 149 R CB -0.205 30.069 30.300 -0.045 0.000 0.884 149 R HN 0.674 nan 8.270 nan 0.000 0.462 150 N N -0.027 118.759 118.700 0.143 0.000 2.220 150 N HA 0.156 4.896 4.740 -0.000 0.000 0.195 150 N C 0.315 175.928 175.510 0.172 0.000 1.123 150 N CA 0.162 53.315 53.050 0.172 0.000 0.874 150 N CB 1.000 39.530 38.487 0.072 0.000 0.995 150 N HN 0.102 nan 8.380 nan 0.000 0.498 151 L N 0.265 121.616 121.223 0.215 0.000 2.286 151 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 151 L C -0.504 176.591 176.870 0.374 0.000 1.012 151 L CA -0.744 54.245 54.840 0.249 0.000 0.818 151 L CB 2.385 44.582 42.059 0.231 0.000 1.337 151 L HN -0.178 nan 8.230 nan 0.000 0.438 152 L N 1.350 122.741 121.223 0.280 0.000 2.457 152 L HA 0.296 4.635 4.340 -0.000 0.000 0.266 152 L C -1.503 175.417 176.870 0.084 0.000 0.979 152 L CA -0.327 54.623 54.840 0.183 0.000 0.857 152 L CB 1.660 43.752 42.059 0.056 0.000 1.213 152 L HN 0.659 nan 8.230 nan 0.000 0.418 153 W N 7.320 128.474 121.300 -0.243 0.000 2.585 153 W HA 0.306 4.966 4.660 -0.000 0.000 0.337 153 W C -1.060 175.276 176.519 -0.305 0.000 1.226 153 W CA -0.666 56.438 57.345 -0.402 0.000 1.463 153 W CB 0.102 29.023 29.460 -0.898 0.000 1.458 153 W HN 0.318 nan 8.180 nan 0.000 0.458 154 L N 7.521 128.798 121.223 0.089 0.000 2.334 154 L HA 0.527 4.867 4.340 -0.000 0.000 0.277 154 L C 0.518 177.483 176.870 0.158 0.000 1.075 154 L CA -0.909 53.891 54.840 -0.067 0.000 0.804 154 L CB 0.986 42.842 42.059 -0.338 0.000 1.174 154 L HN 0.216 nan 8.230 nan 0.000 0.438 155 V N -0.303 119.648 119.914 0.061 0.000 3.141 155 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 155 V C -0.493 175.711 176.094 0.183 0.000 1.157 155 V CA -1.310 61.088 62.300 0.164 0.000 1.041 155 V CB 1.747 33.463 31.823 -0.178 0.000 1.071 155 V HN 0.792 nan 8.190 nan 0.000 0.441 156 K N 1.148 121.705 120.400 0.262 0.000 2.469 156 K HA 0.168 4.488 4.320 -0.000 0.000 0.274 156 K C -0.393 176.209 176.600 0.004 0.000 0.983 156 K CA -0.063 56.330 56.287 0.177 0.000 0.974 156 K CB 0.572 33.178 32.500 0.176 0.000 0.913 156 K HN 0.825 nan 8.250 nan 0.000 0.493 157 K N 1.978 122.344 120.400 -0.058 0.000 2.389 157 K HA 0.196 4.515 4.320 -0.000 0.000 0.261 157 K C -0.373 176.187 176.600 -0.067 0.000 1.014 157 K CA -0.052 56.186 56.287 -0.081 0.000 0.920 157 K CB 0.623 33.046 32.500 -0.130 0.000 1.149 157 K HN 0.932 nan 8.250 nan 0.000 0.444 158 G N 4.998 113.769 108.800 -0.050 0.000 2.359 158 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.298 158 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.298 158 G C -0.028 174.855 174.900 -0.029 0.000 1.030 158 G CA 0.413 45.489 45.100 -0.040 0.000 1.149 158 G HN 1.018 nan 8.290 nan 0.000 0.512 159 N N -2.145 116.545 118.700 -0.018 0.000 2.714 159 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 159 N C 0.115 175.635 175.510 0.015 0.000 1.117 159 N CA 1.882 54.932 53.050 -0.001 0.000 0.719 159 N CB -1.187 37.297 38.487 -0.005 0.000 1.081 159 N HN 1.290 nan 8.380 nan 0.000 0.557 160 S N -0.218 115.490 115.700 0.013 0.000 2.668 160 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 160 S C -1.431 173.186 174.600 0.028 0.000 1.170 160 S CA -0.639 57.574 58.200 0.021 0.000 0.994 160 S CB 0.956 64.140 63.200 -0.027 0.000 1.051 160 S HN 0.279 nan 8.310 nan 0.000 0.484 161 Y N 6.263 126.561 120.300 -0.003 0.000 2.842 161 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 161 Y C -2.536 173.397 175.900 0.056 0.000 1.019 161 Y CA -2.005 56.127 58.100 0.053 0.000 1.258 161 Y CB 0.879 39.423 38.460 0.141 0.000 1.106 161 Y HN 0.481 nan 8.280 nan 0.000 0.545 162 P HA 0.012 nan 4.420 nan 0.000 0.272 162 P C -1.095 176.339 177.300 0.224 0.000 1.230 162 P CA -0.448 62.695 63.100 0.071 0.000 0.788 162 P CB 0.645 32.301 31.700 -0.073 0.000 0.949 163 K N 2.684 123.182 120.400 0.162 0.000 2.351 163 K HA 0.098 4.417 4.320 -0.000 0.000 0.287 163 K C -0.251 176.437 176.600 0.147 0.000 1.068 163 K CA -0.335 56.036 56.287 0.140 0.000 0.998 163 K CB -0.784 31.773 32.500 0.094 0.000 0.968 163 K HN 0.291 nan 8.250 nan 0.000 0.464 164 L N 1.686 123.000 121.223 0.151 0.000 2.399 164 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 164 L C -0.295 176.629 176.870 0.091 0.000 1.114 164 L CA -0.041 54.871 54.840 0.121 0.000 0.804 164 L CB 1.812 43.838 42.059 -0.055 0.000 1.146 164 L HN 0.474 nan 8.230 nan 0.000 0.451 165 S N 1.268 117.022 115.700 0.090 0.000 2.689 165 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 165 S C -1.067 173.554 174.600 0.035 0.000 1.176 165 S CA -0.688 57.559 58.200 0.078 0.000 1.014 165 S CB 0.563 63.802 63.200 0.065 0.000 1.071 165 S HN 0.825 nan 8.310 nan 0.000 0.478 166 K N 2.209 122.636 120.400 0.046 0.000 2.482 166 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 166 K C -1.266 175.417 176.600 0.137 0.000 0.936 166 K CA -0.296 55.935 56.287 -0.092 0.000 0.791 166 K CB 2.049 34.223 32.500 -0.544 0.000 1.213 166 K HN 0.506 nan 8.250 nan 0.000 0.428 167 S N 2.146 117.962 115.700 0.193 0.000 2.536 167 S HA 0.543 5.013 4.470 -0.000 0.000 0.298 167 S C -1.842 173.026 174.600 0.447 0.000 1.083 167 S CA -0.631 57.759 58.200 0.317 0.000 0.995 167 S CB 0.959 64.249 63.200 0.151 0.000 1.058 167 S HN 0.494 nan 8.310 nan 0.000 0.488 168 Y N 1.587 122.061 120.300 0.291 0.000 2.386 168 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 168 Y C -1.421 174.535 175.900 0.094 0.000 1.002 168 Y CA -0.868 57.324 58.100 0.153 0.000 1.068 168 Y CB 0.855 39.309 38.460 -0.010 0.000 1.203 168 Y HN 0.393 nan 8.280 nan 0.000 0.443 169 V N 6.455 125.868 119.914 -0.836 0.000 2.364 169 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 169 V C 0.121 175.616 176.094 -0.999 0.000 1.036 169 V CA -0.888 61.022 62.300 -0.651 0.000 0.880 169 V CB 0.718 32.342 31.823 -0.333 0.000 0.991 169 V HN 0.792 nan 8.190 nan 0.000 0.460 170 N N 4.418 122.788 118.700 -0.550 0.000 2.434 170 N HA -0.035 4.705 4.740 -0.000 0.000 0.268 170 N C 0.388 175.796 175.510 -0.170 0.000 1.256 170 N CA 0.576 53.499 53.050 -0.211 0.000 0.914 170 N CB 0.181 38.700 38.487 0.054 0.000 1.088 170 N HN 0.807 nan 8.380 nan 0.000 0.478 171 N N 2.482 121.107 118.700 -0.124 0.000 2.167 171 N HA 0.141 4.881 4.740 -0.000 0.000 0.234 171 N C -0.013 175.457 175.510 -0.066 0.000 1.312 171 N CA -0.237 52.752 53.050 -0.101 0.000 0.861 171 N CB 0.353 38.753 38.487 -0.144 0.000 1.217 171 N HN 0.271 nan 8.380 nan 0.000 0.504 172 K N 0.119 120.492 120.400 -0.045 0.000 2.418 172 K HA 0.234 4.554 4.320 -0.000 0.000 0.195 172 K C 0.959 177.555 176.600 -0.007 0.000 1.035 172 K CA 0.824 57.078 56.287 -0.055 0.000 1.003 172 K CB -0.115 32.347 32.500 -0.063 0.000 0.793 172 K HN 0.346 nan 8.250 nan 0.000 0.494 173 G N 2.497 111.301 108.800 0.008 0.000 2.143 173 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 173 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 173 G C -0.051 174.874 174.900 0.043 0.000 0.981 173 G CA 0.989 46.100 45.100 0.019 0.000 0.665 173 G HN 0.450 nan 8.290 nan 0.000 0.528 174 K N -0.853 119.587 120.400 0.066 0.000 2.578 174 K HA 0.587 4.907 4.320 -0.000 0.000 0.287 174 K C -0.651 176.026 176.600 0.128 0.000 1.010 174 K CA -1.119 55.223 56.287 0.092 0.000 0.889 174 K CB 1.244 33.803 32.500 0.099 0.000 1.514 174 K HN 0.080 nan 8.250 nan 0.000 0.424 175 E N 0.778 121.064 120.200 0.144 0.000 2.452 175 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 175 E C -0.795 175.940 176.600 0.225 0.000 0.987 175 E CA -0.160 56.347 56.400 0.177 0.000 0.926 175 E CB 1.040 30.846 29.700 0.176 0.000 0.934 175 E HN 0.231 nan 8.360 nan 0.000 0.452 176 V N 4.559 124.628 119.914 0.257 0.000 2.378 176 V HA 0.135 4.255 4.120 -0.000 0.000 0.288 176 V C -0.627 175.638 176.094 0.286 0.000 1.016 176 V CA -0.791 61.696 62.300 0.311 0.000 0.840 176 V CB 1.380 33.447 31.823 0.408 0.000 0.994 176 V HN 0.458 nan 8.190 nan 0.000 0.431 177 L N 7.839 129.227 121.223 0.276 0.000 2.315 177 L HA 0.538 4.878 4.340 -0.000 0.000 0.283 177 L C -0.373 176.653 176.870 0.260 0.000 1.089 177 L CA 0.596 55.606 54.840 0.284 0.000 0.833 177 L CB 1.104 43.299 42.059 0.227 0.000 1.170 177 L HN 0.421 nan 8.230 nan 0.000 0.442 178 V N 6.808 126.915 119.914 0.320 0.000 2.448 178 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 178 V C -0.109 176.265 176.094 0.468 0.000 1.025 178 V CA -0.507 61.992 62.300 0.332 0.000 0.859 178 V CB 1.558 33.621 31.823 0.399 0.000 0.988 178 V HN 0.635 nan 8.190 nan 0.000 0.431 179 L N 4.895 126.339 121.223 0.368 0.000 2.341 179 L HA 0.870 5.210 4.340 -0.000 0.000 0.267 179 L C -0.595 176.511 176.870 0.393 0.000 1.009 179 L CA -0.091 54.913 54.840 0.274 0.000 0.819 179 L CB 1.927 44.052 42.059 0.111 0.000 1.323 179 L HN 0.882 nan 8.230 nan 0.000 0.425 180 W N 0.716 122.078 121.300 0.103 0.000 2.937 180 W HA 0.859 5.519 4.660 -0.000 0.000 0.360 180 W C -0.940 175.574 176.519 -0.008 0.000 1.215 180 W CA -1.032 56.344 57.345 0.051 0.000 1.183 180 W CB 0.907 30.461 29.460 0.156 0.000 1.458 180 W HN 0.653 nan 8.180 nan 0.000 0.574 181 G N -0.004 108.868 108.800 0.121 0.000 2.694 181 G HA2 0.684 4.644 3.960 -0.000 0.000 0.290 181 G HA3 0.684 4.644 3.960 -0.000 0.000 0.290 181 G C -2.413 172.434 174.900 -0.087 0.000 1.386 181 G CA -1.117 43.885 45.100 -0.164 0.000 0.872 181 G HN 0.839 nan 8.290 nan 0.000 0.475 182 V N 1.154 120.944 119.914 -0.206 0.000 2.483 182 V HA 0.363 4.483 4.120 -0.000 0.000 0.297 182 V C -0.372 175.519 176.094 -0.339 0.000 1.027 182 V CA -0.848 61.294 62.300 -0.263 0.000 0.855 182 V CB 1.304 32.964 31.823 -0.272 0.000 0.995 182 V HN 0.872 nan 8.190 nan 0.000 0.424 183 H N 5.010 123.780 119.070 -0.500 0.000 2.525 183 H HA 0.448 5.004 4.556 -0.000 0.000 0.339 183 H C -1.088 173.980 175.328 -0.432 0.000 1.109 183 H CA -0.536 55.250 56.048 -0.438 0.000 1.352 183 H CB 0.987 30.519 29.762 -0.383 0.000 1.461 183 H HN 0.683 nan 8.280 nan 0.000 0.533 184 H N 5.306 123.990 119.070 -0.644 0.000 2.887 184 H HA 0.215 4.771 4.556 -0.000 0.000 0.300 184 H C -2.515 172.529 175.328 -0.473 0.000 1.038 184 H CA -1.735 54.078 56.048 -0.393 0.000 1.352 184 H CB 1.585 31.256 29.762 -0.152 0.000 1.473 184 H HN 0.515 nan 8.280 nan 0.000 0.503 185 P HA 0.008 nan 4.420 nan 0.000 0.271 185 P C -1.633 175.707 177.300 0.067 0.000 1.218 185 P CA -1.192 61.905 63.100 -0.005 0.000 0.780 185 P CB 1.062 32.835 31.700 0.122 0.000 0.901 186 P HA -0.074 nan 4.420 nan 0.000 0.219 186 P C 0.148 177.489 177.300 0.069 0.000 1.150 186 P CA 1.536 64.687 63.100 0.086 0.000 0.814 186 P CB 0.109 31.866 31.700 0.095 0.000 0.787 187 T N -4.243 110.354 114.554 0.071 0.000 2.906 187 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 187 T C 1.078 175.812 174.700 0.056 0.000 1.061 187 T CA -0.156 61.978 62.100 0.056 0.000 1.000 187 T CB 1.545 70.441 68.868 0.046 0.000 1.103 187 T HN -0.053 nan 8.240 nan 0.000 0.486 188 S N 0.567 116.296 115.700 0.048 0.000 2.442 188 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 188 S C 2.044 176.667 174.600 0.037 0.000 1.007 188 S CA 1.446 59.675 58.200 0.047 0.000 0.965 188 S CB -1.391 61.833 63.200 0.040 0.000 0.773 188 S HN 1.061 nan 8.310 nan 0.000 0.504 189 T N -0.130 114.442 114.554 0.030 0.000 2.904 189 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 189 T C 1.395 176.101 174.700 0.010 0.000 1.059 189 T CA 1.213 63.324 62.100 0.018 0.000 1.137 189 T CB -0.499 68.379 68.868 0.016 0.000 0.879 189 T HN 0.298 nan 8.240 nan 0.000 0.467 190 D N 0.995 121.410 120.400 0.024 0.000 2.149 190 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 190 D C 2.250 178.543 176.300 -0.013 0.000 0.972 190 D CA 1.134 55.144 54.000 0.017 0.000 0.835 190 D CB -0.348 40.495 40.800 0.072 0.000 0.966 190 D HN 0.427 nan 8.370 nan 0.000 0.476 191 Q N 1.352 121.175 119.800 0.040 0.000 2.152 191 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 191 Q C 1.940 177.955 176.000 0.024 0.000 0.985 191 Q CA 1.692 57.546 55.803 0.084 0.000 0.863 191 Q CB -0.276 28.532 28.738 0.117 0.000 0.904 191 Q HN 0.318 nan 8.270 nan 0.000 0.422 192 Q N -1.212 118.590 119.800 0.004 0.000 2.212 192 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 192 Q C 1.728 177.698 176.000 -0.051 0.000 0.950 192 Q CA 1.240 57.041 55.803 -0.004 0.000 0.863 192 Q CB 0.110 28.854 28.738 0.009 0.000 0.944 192 Q HN 0.453 nan 8.270 nan 0.000 0.465 193 S N 0.443 116.094 115.700 -0.082 0.000 2.428 193 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 193 S C 1.745 176.230 174.600 -0.190 0.000 1.014 193 S CA 0.648 58.785 58.200 -0.105 0.000 0.957 193 S CB 0.034 63.180 63.200 -0.090 0.000 0.784 193 S HN 0.318 nan 8.310 nan 0.000 0.499 194 L N -0.945 120.072 121.223 -0.343 0.000 2.145 194 L HA 0.124 4.464 4.340 -0.000 0.000 0.201 194 L C 1.128 177.628 176.870 -0.616 0.000 1.075 194 L CA 1.001 55.434 54.840 -0.678 0.000 0.773 194 L CB -0.128 41.193 42.059 -1.230 0.000 0.936 194 L HN 0.353 nan 8.230 nan 0.000 0.451 195 Y N -2.598 117.713 120.300 0.019 0.000 2.675 195 Y HA 0.229 4.779 4.550 -0.000 0.000 0.248 195 Y C 1.204 177.095 175.900 -0.015 0.000 1.161 195 Y CA -0.590 57.490 58.100 -0.034 0.000 1.203 195 Y CB 0.466 38.757 38.460 -0.281 0.000 1.262 195 Y HN -0.028 nan 8.280 nan 0.000 0.544 196 Q N -0.298 119.559 119.800 0.095 0.000 1.942 196 Q HA -0.291 4.049 4.340 -0.000 0.000 0.173 196 Q C -0.458 175.583 176.000 0.067 0.000 2.935 196 Q CA 2.031 57.880 55.803 0.076 0.000 0.188 196 Q CB -1.539 27.260 28.738 0.102 0.000 0.219 196 Q HN 0.597 nan 8.270 nan 0.000 0.363 197 N N 0.973 119.713 118.700 0.066 0.000 2.411 197 N HA 0.261 5.001 4.740 -0.000 0.000 0.261 197 N C 0.697 176.232 175.510 0.042 0.000 1.248 197 N CA 0.866 53.941 53.050 0.040 0.000 0.885 197 N CB 0.534 39.025 38.487 0.005 0.000 1.062 197 N HN 0.503 nan 8.380 nan 0.000 0.471 198 A N 2.125 124.970 122.820 0.043 0.000 2.021 198 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 198 A C 0.405 178.015 177.584 0.044 0.000 1.163 198 A CA 0.824 52.889 52.037 0.046 0.000 0.676 198 A CB 0.245 19.270 19.000 0.041 0.000 0.818 198 A HN 0.589 nan 8.150 nan 0.000 0.453 199 D N 0.650 121.076 120.400 0.044 0.000 2.736 199 D HA 0.505 5.145 4.640 -0.000 0.000 0.293 199 D C -0.008 176.333 176.300 0.069 0.000 1.241 199 D CA 0.174 54.208 54.000 0.057 0.000 0.965 199 D CB 0.686 41.523 40.800 0.061 0.000 0.992 199 D HN 0.370 nan 8.370 nan 0.000 0.510 200 A N 1.348 124.177 122.820 0.016 0.000 2.272 200 A HA 0.630 4.950 4.320 -0.000 0.000 0.275 200 A C -0.531 177.076 177.584 0.038 0.000 1.096 200 A CA -0.242 51.755 52.037 -0.066 0.000 0.822 200 A CB 0.503 19.364 19.000 -0.231 0.000 1.088 200 A HN 0.429 nan 8.150 nan 0.000 0.495 201 Y N -3.144 117.104 120.300 -0.087 0.000 2.641 201 Y HA 0.621 5.171 4.550 -0.000 0.000 0.333 201 Y C -1.519 174.364 175.900 -0.028 0.000 1.174 201 Y CA -1.457 56.618 58.100 -0.041 0.000 1.057 201 Y CB 0.664 39.113 38.460 -0.019 0.000 1.322 201 Y HN 0.485 nan 8.280 nan 0.000 0.457 202 V N 2.301 122.360 119.914 0.243 0.000 2.588 202 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 202 V C -0.768 175.564 176.094 0.396 0.000 1.042 202 V CA -0.519 61.902 62.300 0.202 0.000 0.877 202 V CB 1.618 33.539 31.823 0.163 0.000 0.996 202 V HN 0.872 nan 8.190 nan 0.000 0.425 203 S N 3.503 119.375 115.700 0.286 0.000 2.532 203 S HA 0.852 5.322 4.470 -0.000 0.000 0.299 203 S C -1.139 173.464 174.600 0.005 0.000 1.105 203 S CA -0.422 57.877 58.200 0.165 0.000 1.018 203 S CB 1.616 64.936 63.200 0.201 0.000 1.021 203 S HN 0.509 nan 8.310 nan 0.000 0.483 204 V N 3.366 123.242 119.914 -0.064 0.000 2.638 204 V HA 0.888 5.007 4.120 -0.000 0.000 0.306 204 V C 0.465 176.500 176.094 -0.097 0.000 1.052 204 V CA -0.413 61.706 62.300 -0.303 0.000 0.885 204 V CB 1.553 33.080 31.823 -0.492 0.000 0.999 204 V HN 1.020 nan 8.190 nan 0.000 0.424 205 G N 2.153 110.863 108.800 -0.149 0.000 2.706 205 G HA2 0.795 4.755 3.960 -0.000 0.000 0.297 205 G HA3 0.795 4.755 3.960 -0.000 0.000 0.297 205 G C -0.747 174.144 174.900 -0.015 0.000 1.403 205 G CA 0.148 45.233 45.100 -0.024 0.000 0.954 205 G HN 1.031 nan 8.290 nan 0.000 0.500 206 S N -0.819 114.912 115.700 0.051 0.000 2.973 206 S HA 0.611 5.081 4.470 -0.000 0.000 0.317 206 S C 1.097 175.725 174.600 0.047 0.000 1.196 206 S CA 0.317 58.548 58.200 0.051 0.000 0.894 206 S CB 1.029 64.281 63.200 0.088 0.000 1.292 206 S HN 0.531 nan 8.310 nan 0.000 0.614 207 S N 0.826 116.555 115.700 0.049 0.000 2.428 207 S HA 0.119 4.589 4.470 -0.000 0.000 0.230 207 S C 1.230 175.855 174.600 0.041 0.000 1.014 207 S CA 0.684 58.905 58.200 0.035 0.000 0.957 207 S CB -0.273 62.947 63.200 0.033 0.000 0.784 207 S HN 0.535 nan 8.310 nan 0.000 0.499 208 K N -0.702 119.742 120.400 0.073 0.000 2.436 208 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 208 K C -0.153 176.502 176.600 0.093 0.000 1.174 208 K CA 0.005 56.337 56.287 0.075 0.000 0.951 208 K CB 0.078 32.635 32.500 0.095 0.000 1.040 208 K HN 0.348 nan 8.250 nan 0.000 0.536 209 Y N 2.033 122.331 120.300 -0.003 0.000 2.310 209 Y HA 0.280 4.829 4.550 -0.000 0.000 0.326 209 Y C -1.032 174.840 175.900 -0.047 0.000 1.151 209 Y CA -0.700 57.394 58.100 -0.009 0.000 1.195 209 Y CB 1.134 39.607 38.460 0.021 0.000 1.210 209 Y HN -0.052 nan 8.280 nan 0.000 0.483 210 D N 4.831 124.931 120.400 -0.499 0.000 2.419 210 D HA 0.282 4.922 4.640 -0.000 0.000 0.219 210 D C -1.565 174.431 176.300 -0.507 0.000 1.349 210 D CA -0.453 53.343 54.000 -0.340 0.000 0.964 210 D CB 0.603 41.280 40.800 -0.206 0.000 1.463 210 D HN 0.676 nan 8.370 nan 0.000 0.573 211 R N 2.416 122.648 120.500 -0.447 0.000 2.626 211 R HA 0.595 4.935 4.340 -0.000 0.000 0.274 211 R C -1.422 174.514 176.300 -0.607 0.000 1.031 211 R CA -0.843 54.923 56.100 -0.555 0.000 0.898 211 R CB 1.673 31.596 30.300 -0.628 0.000 1.222 211 R HN 0.339 nan 8.270 nan 0.000 0.455 212 R N 3.584 123.669 120.500 -0.692 0.000 2.562 212 R HA 0.455 4.795 4.340 -0.000 0.000 0.298 212 R C -1.497 174.384 176.300 -0.698 0.000 0.961 212 R CA -0.409 55.376 56.100 -0.525 0.000 0.881 212 R CB 0.920 31.050 30.300 -0.283 0.000 1.159 212 R HN 0.388 nan 8.270 nan 0.000 0.450 213 F N 0.910 120.868 119.950 0.014 0.000 2.520 213 F HA 0.421 4.948 4.527 -0.000 0.000 0.322 213 F C 0.137 175.969 175.800 0.054 0.000 1.103 213 F CA -0.727 57.287 58.000 0.023 0.000 0.926 213 F CB 2.565 41.561 39.000 -0.007 0.000 1.154 213 F HN 0.244 nan 8.300 nan 0.000 0.453 214 T N 3.337 118.036 114.554 0.242 0.000 2.824 214 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 214 T C -2.690 172.131 174.700 0.200 0.000 0.993 214 T CA -1.620 60.582 62.100 0.169 0.000 0.967 214 T CB 1.801 70.735 68.868 0.111 0.000 0.960 214 T HN 0.157 nan 8.240 nan 0.000 0.441 215 P HA 0.150 nan 4.420 nan 0.000 0.266 215 P C -0.594 176.853 177.300 0.245 0.000 1.195 215 P CA -0.097 63.063 63.100 0.101 0.000 0.768 215 P CB 0.415 32.115 31.700 -0.000 0.000 0.838 216 E N 2.573 123.038 120.200 0.443 0.000 2.593 216 E HA 0.268 4.618 4.350 -0.000 0.000 0.232 216 E C -0.613 176.070 176.600 0.138 0.000 1.026 216 E CA -0.603 55.908 56.400 0.185 0.000 0.772 216 E CB 0.471 30.184 29.700 0.022 0.000 1.310 216 E HN 0.289 nan 8.360 nan 0.000 0.413 217 I N 2.564 123.197 120.570 0.104 0.000 2.496 217 I HA 0.382 4.551 4.170 -0.000 0.000 0.285 217 I C 0.212 176.362 176.117 0.055 0.000 1.080 217 I CA 0.305 61.653 61.300 0.079 0.000 1.404 217 I CB 1.071 39.113 38.000 0.071 0.000 1.403 217 I HN 0.532 nan 8.210 nan 0.000 0.539 218 A N 4.819 127.669 122.820 0.051 0.000 2.594 218 A HA 0.730 5.050 4.320 -0.000 0.000 0.301 218 A C -1.087 176.521 177.584 0.041 0.000 1.022 218 A CA -0.539 51.521 52.037 0.039 0.000 0.738 218 A CB 0.190 19.206 19.000 0.027 0.000 1.263 218 A HN 0.885 nan 8.150 nan 0.000 0.409 219 A N 2.314 125.157 122.820 0.037 0.000 2.350 219 A HA 0.630 4.950 4.320 -0.000 0.000 0.293 219 A C 0.483 178.086 177.584 0.031 0.000 1.231 219 A CA -0.121 51.939 52.037 0.038 0.000 0.883 219 A CB -0.133 18.887 19.000 0.034 0.000 1.133 219 A HN 0.724 nan 8.150 nan 0.000 0.533 220 R N 2.570 123.090 120.500 0.033 0.000 2.643 220 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 220 R C -2.721 173.593 176.300 0.023 0.000 0.995 220 R CA -2.027 54.088 56.100 0.026 0.000 1.032 220 R CB 0.312 30.628 30.300 0.026 0.000 1.126 220 R HN 0.378 nan 8.270 nan 0.000 0.505 221 P HA -0.072 nan 4.420 nan 0.000 0.261 221 P C -0.808 176.499 177.300 0.012 0.000 1.183 221 P CA 0.443 63.551 63.100 0.014 0.000 0.761 221 P CB 0.335 32.042 31.700 0.012 0.000 0.785 222 K N 1.830 122.236 120.400 0.009 0.000 2.489 222 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 222 K C -0.320 176.276 176.600 -0.007 0.000 1.000 222 K CA 0.090 56.377 56.287 0.001 0.000 1.012 222 K CB 0.286 32.787 32.500 0.001 0.000 0.903 222 K HN 0.195 nan 8.250 nan 0.000 0.485 223 V N 4.301 124.202 119.914 -0.021 0.000 2.577 223 V HA 0.255 4.375 4.120 -0.000 0.000 0.303 223 V C 0.208 176.271 176.094 -0.051 0.000 1.042 223 V CA -0.887 61.399 62.300 -0.023 0.000 0.872 223 V CB 1.547 33.364 31.823 -0.010 0.000 0.998 223 V HN 0.854 nan 8.190 nan 0.000 0.423 224 R N 3.240 123.717 120.500 -0.037 0.000 3.516 224 R HA -0.239 4.101 4.340 -0.000 0.000 0.271 224 R C 1.227 177.492 176.300 -0.059 0.000 1.098 224 R CA 0.764 56.837 56.100 -0.045 0.000 0.732 224 R CB -1.670 28.597 30.300 -0.055 0.000 1.152 224 R HN 1.702 nan 8.270 nan 0.000 0.455 225 G N -0.891 107.885 108.800 -0.040 0.000 2.189 225 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 225 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 225 G C -0.017 174.859 174.900 -0.040 0.000 0.975 225 G CA 0.648 45.731 45.100 -0.029 0.000 0.644 225 G HN 0.353 nan 8.290 nan 0.000 0.537 226 Q N -0.439 119.307 119.800 -0.090 0.000 2.290 226 Q HA 0.726 5.066 4.340 -0.000 0.000 0.259 226 Q C 0.928 176.912 176.000 -0.027 0.000 0.941 226 Q CA 0.139 55.880 55.803 -0.105 0.000 0.912 226 Q CB 1.552 30.065 28.738 -0.375 0.000 1.244 226 Q HN 0.536 nan 8.270 nan 0.000 0.441 227 A N 2.298 125.138 122.820 0.034 0.000 2.195 227 A HA 0.313 4.632 4.320 -0.000 0.000 0.210 227 A C 0.968 178.601 177.584 0.082 0.000 1.165 227 A CA 0.736 52.802 52.037 0.049 0.000 0.806 227 A CB 0.185 19.216 19.000 0.052 0.000 0.847 227 A HN 0.638 nan 8.150 nan 0.000 0.482 228 G N -0.646 108.239 108.800 0.141 0.000 2.535 228 G HA2 0.559 4.519 3.960 -0.000 0.000 0.303 228 G HA3 0.559 4.519 3.960 -0.000 0.000 0.303 228 G C -0.387 174.668 174.900 0.258 0.000 1.237 228 G CA -0.602 44.619 45.100 0.201 0.000 0.986 228 G HN 0.152 nan 8.290 nan 0.000 0.494 229 R N -0.811 119.842 120.500 0.255 0.000 2.795 229 R HA 0.539 4.879 4.340 -0.000 0.000 0.275 229 R C -1.085 175.383 176.300 0.280 0.000 0.981 229 R CA -0.902 55.364 56.100 0.277 0.000 0.917 229 R CB 1.990 32.348 30.300 0.098 0.000 1.202 229 R HN 0.583 nan 8.270 nan 0.000 0.469 230 M N 2.291 122.014 119.600 0.205 0.000 2.151 230 M HA 0.392 4.872 4.480 -0.000 0.000 0.290 230 M C -1.388 174.650 176.300 -0.437 0.000 0.965 230 M CA -0.542 54.668 55.300 -0.149 0.000 0.930 230 M CB 1.353 33.692 32.600 -0.436 0.000 1.560 230 M HN 0.329 nan 8.290 nan 0.000 0.438 231 N N 3.678 122.166 118.700 -0.353 0.000 2.479 231 N HA 0.384 5.124 4.740 -0.000 0.000 0.285 231 N C -1.808 173.178 175.510 -0.874 0.000 1.075 231 N CA 0.015 52.788 53.050 -0.463 0.000 0.967 231 N CB 0.989 39.407 38.487 -0.115 0.000 1.137 231 N HN 0.493 nan 8.380 nan 0.000 0.472 232 Y N 1.239 121.092 120.300 -0.745 0.000 2.360 232 Y HA 0.444 4.993 4.550 -0.000 0.000 0.337 232 Y C -0.379 174.734 175.900 -1.311 0.000 1.039 232 Y CA -0.623 56.895 58.100 -0.970 0.000 1.109 232 Y CB 0.942 38.660 38.460 -1.236 0.000 1.201 232 Y HN 0.392 nan 8.280 nan 0.000 0.458 233 Y N 1.549 121.354 120.300 -0.825 0.000 2.576 233 Y HA 0.564 5.114 4.550 -0.000 0.000 0.346 233 Y C -0.658 174.632 175.900 -1.017 0.000 1.018 233 Y CA -1.718 55.780 58.100 -1.003 0.000 1.050 233 Y CB 2.117 39.682 38.460 -1.491 0.000 1.280 233 Y HN 0.703 nan 8.280 nan 0.000 0.474 234 W N -0.368 120.524 121.300 -0.679 0.000 3.074 234 W HA 0.746 5.405 4.660 -0.000 0.000 0.332 234 W C -2.048 174.413 176.519 -0.096 0.000 1.253 234 W CA -0.985 56.160 57.345 -0.334 0.000 1.180 234 W CB 1.560 30.984 29.460 -0.060 0.000 1.445 234 W HN 0.628 nan 8.180 nan 0.000 0.573 235 T N 1.077 115.809 114.554 0.297 0.000 2.802 235 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 235 T C -1.832 173.094 174.700 0.377 0.000 1.405 235 T CA -0.672 61.491 62.100 0.105 0.000 1.016 235 T CB 1.444 70.208 68.868 -0.174 0.000 1.352 235 T HN 0.448 nan 8.240 nan 0.000 0.498 236 L N 3.518 124.933 121.223 0.320 0.000 2.277 236 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 236 L C -0.487 176.520 176.870 0.229 0.000 1.028 236 L CA -0.924 54.105 54.840 0.314 0.000 0.835 236 L CB 1.216 43.473 42.059 0.330 0.000 1.215 236 L HN 0.449 nan 8.230 nan 0.000 0.425 237 L N 4.183 125.544 121.223 0.230 0.000 2.361 237 L HA 0.200 4.540 4.340 -0.000 0.000 0.278 237 L C 0.448 177.423 176.870 0.175 0.000 1.113 237 L CA 0.384 55.341 54.840 0.196 0.000 0.849 237 L CB 0.448 42.649 42.059 0.236 0.000 1.155 237 L HN 0.483 nan 8.230 nan 0.000 0.452 238 E N 6.040 126.321 120.200 0.135 0.000 2.392 238 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 238 E C -2.239 174.413 176.600 0.087 0.000 1.108 238 E CA -1.748 54.718 56.400 0.110 0.000 0.916 238 E CB 0.106 29.860 29.700 0.090 0.000 0.989 238 E HN 0.503 nan 8.360 nan 0.000 0.432 239 P HA -0.080 nan 4.420 nan 0.000 0.262 239 P C 0.519 177.832 177.300 0.022 0.000 1.182 239 P CA 1.193 64.321 63.100 0.047 0.000 0.761 239 P CB 0.337 32.062 31.700 0.042 0.000 0.795 240 G N 1.834 110.630 108.800 -0.006 0.000 2.245 240 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.264 240 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.264 240 G C 0.378 175.258 174.900 -0.034 0.000 0.985 240 G CA 0.341 45.423 45.100 -0.029 0.000 0.625 240 G HN 0.603 nan 8.290 nan 0.000 0.536 241 D N 0.463 120.857 120.400 -0.009 0.000 2.358 241 D HA 0.608 5.248 4.640 -0.000 0.000 0.244 241 D C 0.461 176.742 176.300 -0.031 0.000 1.163 241 D CA 0.576 54.576 54.000 -0.001 0.000 0.945 241 D CB 0.748 41.572 40.800 0.039 0.000 1.152 241 D HN 0.069 nan 8.370 nan 0.000 0.451 242 T N 1.466 116.011 114.554 -0.014 0.000 2.856 242 T HA 0.505 4.855 4.350 -0.000 0.000 0.283 242 T C -0.355 174.366 174.700 0.035 0.000 1.008 242 T CA -0.551 61.537 62.100 -0.019 0.000 0.997 242 T CB 0.851 69.706 68.868 -0.021 0.000 0.992 242 T HN 0.296 nan 8.240 nan 0.000 0.454 243 I N 2.148 122.772 120.570 0.089 0.000 2.433 243 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 243 I C -0.788 175.401 176.117 0.120 0.000 1.001 243 I CA -0.284 61.064 61.300 0.079 0.000 1.119 243 I CB 1.498 39.583 38.000 0.141 0.000 1.289 243 I HN 0.537 nan 8.210 nan 0.000 0.438 244 T N 7.139 121.672 114.554 -0.034 0.000 2.812 244 T HA 0.509 4.858 4.350 -0.000 0.000 0.282 244 T C -0.886 173.723 174.700 -0.151 0.000 0.990 244 T CA -0.197 61.920 62.100 0.028 0.000 0.960 244 T CB 0.742 69.625 68.868 0.025 0.000 0.948 244 T HN 0.187 nan 8.240 nan 0.000 0.438 245 F N 1.942 121.900 119.950 0.014 0.000 2.436 245 F HA 0.491 5.018 4.527 -0.000 0.000 0.340 245 F C 0.831 176.622 175.800 -0.015 0.000 1.113 245 F CA -0.799 57.175 58.000 -0.044 0.000 1.022 245 F CB 1.437 40.397 39.000 -0.068 0.000 1.128 245 F HN 0.409 nan 8.300 nan 0.000 0.466 246 E N 2.008 122.287 120.200 0.131 0.000 2.234 246 E HA 0.812 5.162 4.350 -0.000 0.000 0.266 246 E C -1.417 175.183 176.600 0.000 0.000 0.877 246 E CA -0.898 55.560 56.400 0.097 0.000 0.758 246 E CB 2.284 32.079 29.700 0.159 0.000 1.170 246 E HN 0.712 nan 8.360 nan 0.000 0.415 247 A N 1.322 124.082 122.820 -0.099 0.000 2.566 247 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 247 A C -0.147 177.325 177.584 -0.186 0.000 1.059 247 A CA -0.623 51.267 52.037 -0.245 0.000 0.691 247 A CB 1.436 20.368 19.000 -0.114 0.000 1.282 247 A HN 0.566 nan 8.150 nan 0.000 0.401 248 T N -1.351 112.933 114.554 -0.451 0.000 3.182 248 T HA 0.588 4.938 4.350 -0.000 0.000 0.277 248 T C 0.673 174.943 174.700 -0.717 0.000 1.013 248 T CA 0.440 62.370 62.100 -0.284 0.000 0.900 248 T CB -0.186 68.498 68.868 -0.307 0.000 1.098 248 T HN 2.502 nan 8.240 nan 0.000 0.543 249 G N 1.114 109.273 108.800 -1.068 0.000 2.347 249 G HA2 0.231 4.190 3.960 -0.000 0.000 0.321 249 G HA3 0.231 4.190 3.960 -0.000 0.000 0.321 249 G C -0.250 174.005 174.900 -1.075 0.000 1.412 249 G CA -0.335 43.830 45.100 -1.559 0.000 0.990 249 G HN 0.067 nan 8.290 nan 0.000 0.637 250 N N -2.374 115.323 118.700 -1.672 0.000 2.900 250 N HA -0.207 4.532 4.740 -0.000 0.000 0.240 250 N C 0.509 175.720 175.510 -0.499 0.000 0.953 250 N CA 1.333 53.712 53.050 -1.119 0.000 0.950 250 N CB -0.618 37.430 38.487 -0.731 0.000 1.102 250 N HN 1.066 nan 8.380 nan 0.000 0.593 251 L N 1.998 123.005 121.223 -0.360 0.000 2.319 251 L HA 0.343 4.683 4.340 -0.000 0.000 0.280 251 L C -0.091 176.684 176.870 -0.158 0.000 1.099 251 L CA -0.246 54.472 54.840 -0.203 0.000 0.828 251 L CB 1.431 43.386 42.059 -0.174 0.000 1.150 251 L HN -0.061 nan 8.230 nan 0.000 0.442 252 V N 6.828 126.665 119.914 -0.129 0.000 2.288 252 V HA 0.542 4.662 4.120 -0.000 0.000 0.266 252 V C 0.795 176.869 176.094 -0.033 0.000 1.048 252 V CA -0.339 61.906 62.300 -0.091 0.000 0.842 252 V CB 0.313 32.066 31.823 -0.116 0.000 1.064 252 V HN 1.006 nan 8.190 nan 0.000 0.472 253 A N 7.953 130.674 122.820 -0.165 0.000 2.445 253 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 253 A C -2.369 175.205 177.584 -0.017 0.000 1.075 253 A CA -1.060 50.835 52.037 -0.237 0.000 0.777 253 A CB -0.020 18.628 19.000 -0.587 0.000 1.013 253 A HN 0.602 nan 8.150 nan 0.000 0.493 254 P HA 0.247 nan 4.420 nan 0.000 0.271 254 P C 0.388 177.769 177.300 0.136 0.000 1.218 254 P CA -0.086 63.063 63.100 0.082 0.000 0.780 254 P CB 0.914 32.626 31.700 0.020 0.000 0.901 255 R N 1.784 122.291 120.500 0.012 0.000 2.342 255 R HA 0.195 4.535 4.340 -0.000 0.000 0.179 255 R C -0.261 175.762 176.300 -0.462 0.000 0.989 255 R CA 0.259 56.314 56.100 -0.075 0.000 1.125 255 R CB 0.286 30.632 30.300 0.076 0.000 1.211 255 R HN 0.353 nan 8.270 nan 0.000 0.568 256 Y N 0.310 120.419 120.300 -0.319 0.000 2.377 256 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 256 Y C -0.101 175.279 175.900 -0.867 0.000 1.011 256 Y CA -0.645 57.089 58.100 -0.611 0.000 1.093 256 Y CB 2.213 40.337 38.460 -0.561 0.000 1.201 256 Y HN 0.237 nan 8.280 nan 0.000 0.455 257 A N 2.503 124.618 122.820 -1.175 0.000 2.435 257 A HA 0.911 5.231 4.320 -0.000 0.000 0.296 257 A C -1.941 174.828 177.584 -1.358 0.000 1.147 257 A CA -0.688 50.681 52.037 -1.113 0.000 0.775 257 A CB 0.967 19.362 19.000 -1.007 0.000 1.340 257 A HN 0.536 nan 8.150 nan 0.000 0.427 258 F N 0.061 119.772 119.950 -0.398 0.000 2.507 258 F HA 0.617 5.144 4.527 -0.000 0.000 0.328 258 F C 0.607 176.461 175.800 0.090 0.000 1.136 258 F CA -0.644 57.195 58.000 -0.269 0.000 0.930 258 F CB 1.989 40.668 39.000 -0.535 0.000 1.166 258 F HN 0.640 nan 8.300 nan 0.000 0.436 259 A N 5.249 128.322 122.820 0.422 0.000 2.350 259 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 259 A C -0.419 177.376 177.584 0.352 0.000 1.231 259 A CA -0.436 51.825 52.037 0.373 0.000 0.883 259 A CB -0.205 18.968 19.000 0.287 0.000 1.133 259 A HN 0.805 nan 8.150 nan 0.000 0.533 260 L N 3.008 124.413 121.223 0.304 0.000 2.326 260 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 260 L C -0.044 176.940 176.870 0.190 0.000 1.092 260 L CA -0.603 54.409 54.840 0.288 0.000 0.810 260 L CB 0.734 42.943 42.059 0.250 0.000 1.153 260 L HN 0.591 nan 8.230 nan 0.000 0.439 261 N N 3.060 121.847 118.700 0.145 0.000 2.476 261 N HA 0.279 5.019 4.740 -0.000 0.000 0.257 261 N C -0.663 174.859 175.510 0.020 0.000 0.970 261 N CA -0.712 52.375 53.050 0.061 0.000 0.938 261 N CB 1.647 40.142 38.487 0.013 0.000 1.144 261 N HN 0.387 nan 8.380 nan 0.000 0.500 262 R N 0.762 121.282 120.500 0.034 0.000 2.543 262 R HA 0.281 4.621 4.340 -0.000 0.000 0.277 262 R C 1.043 177.334 176.300 -0.015 0.000 1.074 262 R CA -0.050 56.063 56.100 0.022 0.000 1.076 262 R CB 0.638 30.961 30.300 0.039 0.000 0.993 262 R HN 0.697 nan 8.270 nan 0.000 0.459 263 G N 0.408 109.189 108.800 -0.031 0.000 2.472 263 G HA2 0.105 4.065 3.960 -0.000 0.000 0.199 263 G HA3 0.105 4.065 3.960 -0.000 0.000 0.199 263 G C -0.308 174.574 174.900 -0.030 0.000 1.547 263 G CA 0.472 45.541 45.100 -0.053 0.000 0.701 263 G HN 0.638 nan 8.290 nan 0.000 0.623 264 S N -1.543 114.142 115.700 -0.025 0.000 2.752 264 S HA 0.604 5.074 4.470 -0.000 0.000 0.284 264 S C -0.126 174.476 174.600 0.003 0.000 1.189 264 S CA -0.056 58.137 58.200 -0.011 0.000 0.835 264 S CB 1.049 64.239 63.200 -0.017 0.000 1.192 264 S HN 1.016 nan 8.310 nan 0.000 0.506 265 G N 0.400 109.202 108.800 0.004 0.000 2.346 265 G HA2 0.458 4.418 3.960 -0.000 0.000 0.275 265 G HA3 0.458 4.418 3.960 -0.000 0.000 0.275 265 G C -0.036 174.872 174.900 0.014 0.000 1.190 265 G CA 0.376 45.480 45.100 0.008 0.000 1.015 265 G HN 0.947 nan 8.290 nan 0.000 0.441 266 S N 1.576 117.295 115.700 0.033 0.000 2.900 266 S HA 0.985 5.455 4.470 -0.000 0.000 0.320 266 S C 0.175 174.810 174.600 0.058 0.000 1.130 266 S CA 0.261 58.499 58.200 0.064 0.000 0.863 266 S CB 1.659 64.923 63.200 0.106 0.000 1.295 266 S HN 1.669 nan 8.310 nan 0.000 0.596 267 G N -0.205 108.650 108.800 0.092 0.000 2.340 267 G HA2 0.449 4.409 3.960 -0.000 0.000 0.299 267 G HA3 0.449 4.409 3.960 -0.000 0.000 0.299 267 G C -2.078 172.849 174.900 0.046 0.000 1.291 267 G CA -0.639 44.487 45.100 0.043 0.000 0.841 267 G HN 0.798 nan 8.290 nan 0.000 0.500 268 I N 1.015 121.574 120.570 -0.018 0.000 2.474 268 I HA 0.622 4.792 4.170 -0.000 0.000 0.294 268 I C -0.048 176.027 176.117 -0.069 0.000 1.005 268 I CA -0.956 60.317 61.300 -0.046 0.000 1.113 268 I CB 1.877 39.825 38.000 -0.086 0.000 1.289 268 I HN 0.681 nan 8.210 nan 0.000 0.436 269 I N 0.964 121.493 120.570 -0.068 0.000 2.934 269 I HA 0.639 4.809 4.170 -0.000 0.000 0.306 269 I C -0.788 175.272 176.117 -0.095 0.000 1.110 269 I CA -0.478 60.755 61.300 -0.113 0.000 1.019 269 I CB 2.530 40.426 38.000 -0.173 0.000 1.227 269 I HN 0.324 nan 8.210 nan 0.000 0.434 270 T N 2.938 117.428 114.554 -0.107 0.000 2.756 270 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 270 T C -0.438 174.213 174.700 -0.081 0.000 0.985 270 T CA -0.458 61.596 62.100 -0.077 0.000 0.955 270 T CB 0.890 69.725 68.868 -0.056 0.000 0.930 270 T HN 0.709 nan 8.240 nan 0.000 0.451 271 S N 1.537 117.204 115.700 -0.055 0.000 2.547 271 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 271 S C -1.064 173.530 174.600 -0.011 0.000 1.150 271 S CA -0.724 57.455 58.200 -0.035 0.000 0.850 271 S CB 1.515 64.683 63.200 -0.053 0.000 1.118 271 S HN 0.559 nan 8.310 nan 0.000 0.461 272 D N 1.601 122.009 120.400 0.013 0.000 2.431 272 D HA 0.314 4.954 4.640 -0.000 0.000 0.213 272 D C 0.590 176.907 176.300 0.028 0.000 1.130 272 D CA 0.072 54.081 54.000 0.014 0.000 0.834 272 D CB 0.912 41.723 40.800 0.018 0.000 0.985 272 D HN 0.630 nan 8.370 nan 0.000 0.504 273 A N 2.602 125.446 122.820 0.039 0.000 2.445 273 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 273 A C -2.067 175.553 177.584 0.060 0.000 1.075 273 A CA -0.730 51.344 52.037 0.061 0.000 0.777 273 A CB 0.025 19.065 19.000 0.066 0.000 1.013 273 A HN -0.063 nan 8.150 nan 0.000 0.493 274 P HA 0.295 nan 4.420 nan 0.000 0.276 274 P C -0.657 176.695 177.300 0.086 0.000 1.244 274 P CA -0.204 62.939 63.100 0.072 0.000 0.801 274 P CB 0.891 32.666 31.700 0.127 0.000 1.006 275 V N 3.315 123.204 119.914 -0.042 0.000 2.567 275 V HA 0.317 4.437 4.120 -0.000 0.000 0.289 275 V C 0.444 176.433 176.094 -0.176 0.000 1.049 275 V CA -0.090 62.184 62.300 -0.044 0.000 0.969 275 V CB 0.437 32.206 31.823 -0.090 0.000 0.995 275 V HN 0.637 nan 8.190 nan 0.000 0.471 276 H N 1.509 120.583 119.070 0.006 0.000 2.980 276 H HA 0.244 4.800 4.556 -0.000 0.000 0.367 276 H C -0.988 174.343 175.328 0.005 0.000 1.206 276 H CA -0.767 55.285 56.048 0.007 0.000 1.126 276 H CB 2.261 32.033 29.762 0.016 0.000 1.838 276 H HN 0.653 nan 8.280 nan 0.000 0.552 277 D N 1.815 122.296 120.400 0.136 0.000 2.349 277 D HA 0.140 4.780 4.640 -0.000 0.000 0.266 277 D C -0.398 175.957 176.300 0.090 0.000 1.293 277 D CA 0.621 54.667 54.000 0.077 0.000 0.926 277 D CB -0.252 40.584 40.800 0.060 0.000 1.090 277 D HN 0.457 nan 8.370 nan 0.000 0.502 278 c N 4.048 122.691 118.600 0.072 0.000 3.253 278 c HA 0.455 5.025 4.570 -0.000 0.000 0.342 278 c C -1.978 172.145 174.090 0.054 0.000 1.306 278 c CA -0.720 55.647 56.329 0.064 0.000 1.207 278 c CB 1.563 44.123 42.510 0.084 0.000 1.479 278 c HN 0.630 nan 8.230 nan 0.000 0.469 279 D N 1.232 121.659 120.400 0.046 0.000 2.523 279 D HA 0.756 5.396 4.640 -0.000 0.000 0.236 279 D C -0.921 175.405 176.300 0.044 0.000 1.094 279 D CA 0.104 54.130 54.000 0.043 0.000 0.942 279 D CB 2.293 43.110 40.800 0.030 0.000 1.447 279 D HN 0.802 nan 8.370 nan 0.000 0.479 280 T N -0.421 114.160 114.554 0.044 0.000 2.907 280 T HA 0.175 4.525 4.350 -0.000 0.000 0.344 280 T C -0.441 174.276 174.700 0.028 0.000 1.675 280 T CA -0.481 61.641 62.100 0.036 0.000 1.076 280 T CB 1.438 70.330 68.868 0.040 0.000 1.483 280 T HN 0.262 nan 8.240 nan 0.000 0.487 281 K N 0.462 120.871 120.400 0.015 0.000 2.352 281 K HA 0.290 4.610 4.320 -0.000 0.000 0.194 281 K C 0.359 176.955 176.600 -0.006 0.000 1.038 281 K CA 0.106 56.396 56.287 0.006 0.000 1.023 281 K CB 0.548 33.050 32.500 0.002 0.000 0.840 281 K HN 0.470 nan 8.250 nan 0.000 0.519 282 c N 1.744 120.339 118.600 -0.009 0.000 2.397 282 c HA 0.442 5.012 4.570 -0.000 0.000 0.325 282 c C -1.466 172.594 174.090 -0.050 0.000 1.201 282 c CA -0.500 55.810 56.329 -0.030 0.000 1.377 282 c CB 0.822 43.323 42.510 -0.015 0.000 2.038 282 c HN 0.305 nan 8.230 nan 0.000 0.457 283 Q N 3.348 123.078 119.800 -0.117 0.000 2.337 283 Q HA 0.739 5.079 4.340 -0.000 0.000 0.270 283 Q C -0.184 175.663 176.000 -0.255 0.000 1.043 283 Q CA 0.007 55.700 55.803 -0.183 0.000 0.794 283 Q CB 2.031 30.591 28.738 -0.297 0.000 1.281 283 Q HN 0.934 nan 8.270 nan 0.000 0.446 284 T N 0.139 114.549 114.554 -0.239 0.000 2.926 284 T HA 0.626 4.976 4.350 -0.000 0.000 0.289 284 T C -2.125 172.339 174.700 -0.393 0.000 1.054 284 T CA -2.148 59.747 62.100 -0.341 0.000 1.015 284 T CB 1.492 70.194 68.868 -0.278 0.000 1.167 284 T HN 0.430 nan 8.240 nan 0.000 0.526 285 P HA 0.089 nan 4.420 nan 0.000 0.230 285 P C 0.725 177.873 177.300 -0.254 0.000 1.158 285 P CA 0.957 63.777 63.100 -0.465 0.000 0.769 285 P CB -0.088 31.201 31.700 -0.685 0.000 0.807 286 H N -2.337 116.549 119.070 -0.308 0.000 2.553 286 H HA 0.358 4.914 4.556 -0.000 0.000 0.276 286 H C 1.013 176.093 175.328 -0.414 0.000 0.979 286 H CA -0.009 55.833 56.048 -0.344 0.000 1.268 286 H CB 0.575 30.050 29.762 -0.479 0.000 1.450 286 H HN 0.112 nan 8.280 nan 0.000 0.527 287 G N -0.335 108.338 108.800 -0.213 0.000 2.336 287 G HA2 0.377 4.337 3.960 -0.000 0.000 0.300 287 G HA3 0.377 4.337 3.960 -0.000 0.000 0.300 287 G C -1.526 173.369 174.900 -0.008 0.000 1.375 287 G CA -0.468 44.617 45.100 -0.025 0.000 0.885 287 G HN 0.307 nan 8.290 nan 0.000 0.599 288 A N -0.683 122.177 122.820 0.066 0.000 2.287 288 A HA 0.839 5.159 4.320 -0.000 0.000 0.273 288 A C 0.060 177.696 177.584 0.086 0.000 1.091 288 A CA -0.256 51.809 52.037 0.047 0.000 0.817 288 A CB 0.353 19.384 19.000 0.052 0.000 1.069 288 A HN 0.931 nan 8.150 nan 0.000 0.492 289 I N 0.733 121.337 120.570 0.056 0.000 2.545 289 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 289 I C -0.617 175.525 176.117 0.042 0.000 1.040 289 I CA -0.582 60.759 61.300 0.068 0.000 1.068 289 I CB 2.248 40.287 38.000 0.066 0.000 1.251 289 I HN 0.698 nan 8.210 nan 0.000 0.424 290 N N 4.013 122.738 118.700 0.041 0.000 2.746 290 N HA 0.415 5.155 4.740 -0.000 0.000 0.250 290 N C -1.472 174.052 175.510 0.024 0.000 1.146 290 N CA -0.101 52.964 53.050 0.026 0.000 0.828 290 N CB 1.121 39.622 38.487 0.023 0.000 1.158 290 N HN 0.630 nan 8.380 nan 0.000 0.519 291 S N 0.975 116.687 115.700 0.020 0.000 2.547 291 S HA 0.460 4.929 4.470 -0.000 0.000 0.270 291 S C -0.186 174.416 174.600 0.004 0.000 1.150 291 S CA -0.549 57.661 58.200 0.017 0.000 0.850 291 S CB 0.726 63.944 63.200 0.029 0.000 1.118 291 S HN 0.239 nan 8.310 nan 0.000 0.461 292 S N 2.094 117.794 115.700 0.001 0.000 2.524 292 S HA 0.329 4.799 4.470 -0.000 0.000 0.215 292 S C 0.550 175.135 174.600 -0.024 0.000 0.986 292 S CA -0.357 57.836 58.200 -0.013 0.000 0.911 292 S CB -0.325 62.870 63.200 -0.009 0.000 0.805 292 S HN 0.616 nan 8.310 nan 0.000 0.501 293 L N 3.240 124.456 121.223 -0.010 0.000 2.483 293 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 293 L C -0.955 175.860 176.870 -0.092 0.000 1.213 293 L CA -1.222 53.609 54.840 -0.015 0.000 0.843 293 L CB 0.069 42.151 42.059 0.038 0.000 1.107 293 L HN 0.019 nan 8.230 nan 0.000 0.487 294 P HA -0.082 nan 4.420 nan 0.000 0.221 294 P C -0.125 176.704 177.300 -0.786 0.000 1.150 294 P CA 1.239 64.010 63.100 -0.548 0.000 0.800 294 P CB 0.234 31.485 31.700 -0.748 0.000 0.787 295 F N -0.014 119.941 119.950 0.008 0.000 2.593 295 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 295 F C 0.170 175.983 175.800 0.021 0.000 1.060 295 F CA -0.999 57.004 58.000 0.004 0.000 0.940 295 F CB 1.608 40.594 39.000 -0.023 0.000 1.268 295 F HN -0.257 nan 8.300 nan 0.000 0.475 296 Q N 0.022 119.965 119.800 0.238 0.000 2.353 296 Q HA 0.422 4.762 4.340 -0.000 0.000 0.275 296 Q C -1.299 174.813 176.000 0.186 0.000 1.029 296 Q CA -0.930 54.987 55.803 0.191 0.000 0.848 296 Q CB 1.655 30.504 28.738 0.185 0.000 1.390 296 Q HN 0.506 nan 8.270 nan 0.000 0.401 297 N N 2.194 120.998 118.700 0.174 0.000 2.282 297 N HA 0.155 4.894 4.740 -0.000 0.000 0.240 297 N C -0.014 175.718 175.510 0.370 0.000 1.182 297 N CA -0.165 52.984 53.050 0.165 0.000 0.874 297 N CB 0.258 38.761 38.487 0.027 0.000 1.126 297 N HN 0.604 nan 8.380 nan 0.000 0.516 298 I N 0.012 120.799 120.570 0.360 0.000 2.110 298 I HA -0.045 4.125 4.170 -0.000 0.000 0.236 298 I C 0.416 176.702 176.117 0.283 0.000 1.068 298 I CA 1.419 62.915 61.300 0.326 0.000 1.333 298 I CB -0.864 37.297 38.000 0.267 0.000 1.054 298 I HN 0.347 nan 8.210 nan 0.000 0.402 299 H N 0.474 119.547 119.070 0.005 0.000 3.085 299 H HA 0.190 4.746 4.556 -0.000 0.000 0.356 299 H C -2.133 172.713 175.328 -0.802 0.000 1.178 299 H CA -1.046 54.757 56.048 -0.408 0.000 1.214 299 H CB 3.048 32.565 29.762 -0.409 0.000 1.881 299 H HN -0.208 nan 8.280 nan 0.000 0.538 300 P HA -0.069 nan 4.420 nan 0.000 0.219 300 P C 0.315 177.493 177.300 -0.202 0.000 1.150 300 P CA 0.399 62.980 63.100 -0.865 0.000 0.814 300 P CB 0.810 32.083 31.700 -0.712 0.000 0.787 301 V N 1.849 121.783 119.914 0.033 0.000 2.488 301 V HA 0.290 4.410 4.120 -0.000 0.000 0.277 301 V C 0.809 176.789 176.094 -0.190 0.000 1.046 301 V CA 0.391 62.631 62.300 -0.100 0.000 0.986 301 V CB 0.484 32.187 31.823 -0.200 0.000 0.989 301 V HN 0.313 nan 8.190 nan 0.000 0.475 302 T N 3.102 117.562 114.554 -0.156 0.000 2.868 302 T HA 0.765 5.115 4.350 -0.000 0.000 0.306 302 T C -1.073 173.529 174.700 -0.164 0.000 1.224 302 T CA -0.679 61.322 62.100 -0.164 0.000 1.012 302 T CB 1.803 70.618 68.868 -0.088 0.000 1.221 302 T HN 0.311 nan 8.240 nan 0.000 0.499 303 I N 1.797 122.248 120.570 -0.198 0.000 2.478 303 I HA 0.639 4.809 4.170 -0.000 0.000 0.287 303 I C 0.834 176.878 176.117 -0.122 0.000 1.042 303 I CA -0.150 61.044 61.300 -0.178 0.000 1.067 303 I CB 1.304 39.121 38.000 -0.306 0.000 1.233 303 I HN 1.342 nan 8.210 nan 0.000 0.431 304 G N 5.846 114.607 108.800 -0.066 0.000 2.460 304 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.207 304 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.207 304 G C -0.852 174.029 174.900 -0.031 0.000 1.170 304 G CA -0.684 44.393 45.100 -0.038 0.000 1.151 304 G HN 0.536 nan 8.290 nan 0.000 0.575 305 E N 0.497 120.682 120.200 -0.025 0.000 2.141 305 E HA 0.526 4.876 4.350 -0.000 0.000 0.259 305 E C -0.750 175.837 176.600 -0.021 0.000 0.883 305 E CA -0.290 56.097 56.400 -0.022 0.000 0.744 305 E CB 1.215 30.904 29.700 -0.018 0.000 1.150 305 E HN 0.637 nan 8.360 nan 0.000 0.420 306 c N 2.834 121.421 118.600 -0.021 0.000 2.913 306 c HA 0.581 5.151 4.570 -0.000 0.000 0.322 306 c C -2.138 171.943 174.090 -0.015 0.000 1.292 306 c CA -1.563 54.759 56.329 -0.012 0.000 1.649 306 c CB 1.264 43.771 42.510 -0.005 0.000 2.139 306 c HN 0.566 nan 8.230 nan 0.000 0.475 307 P HA 0.283 nan 4.420 nan 0.000 0.274 307 P C -0.955 176.350 177.300 0.007 0.000 1.237 307 P CA -0.404 62.673 63.100 -0.039 0.000 0.793 307 P CB 0.465 32.160 31.700 -0.009 0.000 0.977 308 K N 2.023 122.396 120.400 -0.045 0.000 2.416 308 K HA 0.028 4.348 4.320 -0.000 0.000 0.283 308 K C -0.586 176.140 176.600 0.209 0.000 1.037 308 K CA -0.147 56.181 56.287 0.069 0.000 0.995 308 K CB -0.249 32.269 32.500 0.028 0.000 0.938 308 K HN 0.293 nan 8.250 nan 0.000 0.475 309 Y N 3.992 124.348 120.300 0.094 0.000 2.480 309 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 309 Y C -0.667 175.304 175.900 0.118 0.000 1.220 309 Y CA 0.139 58.296 58.100 0.096 0.000 1.430 309 Y CB 0.665 39.157 38.460 0.053 0.000 1.311 309 Y HN 0.352 nan 8.280 nan 0.000 0.575 310 V N 6.485 125.882 119.914 -0.862 0.000 3.077 310 V HA 0.179 4.299 4.120 -0.000 0.000 0.299 310 V C -0.124 175.495 176.094 -0.793 0.000 1.276 310 V CA -1.255 60.677 62.300 -0.613 0.000 0.993 310 V CB 2.485 34.160 31.823 -0.247 0.000 1.076 310 V HN 0.813 nan 8.190 nan 0.000 0.434 311 K N 0.936 121.046 120.400 -0.482 0.000 2.487 311 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 311 K C 0.662 177.152 176.600 -0.184 0.000 1.027 311 K CA 0.046 56.157 56.287 -0.292 0.000 1.054 311 K CB 0.247 32.659 32.500 -0.146 0.000 0.824 311 K HN 0.589 nan 8.250 nan 0.000 0.510 312 S N 0.965 116.542 115.700 -0.205 0.000 2.563 312 S HA -0.030 4.440 4.470 -0.000 0.000 0.284 312 S C 1.198 175.735 174.600 -0.104 0.000 1.331 312 S CA 0.033 58.139 58.200 -0.155 0.000 1.047 312 S CB 1.159 64.237 63.200 -0.204 0.000 0.859 312 S HN 0.164 nan 8.310 nan 0.000 0.514 313 T N 1.595 116.104 114.554 -0.075 0.000 3.031 313 T HA 0.140 4.489 4.350 -0.000 0.000 0.254 313 T C 0.569 175.246 174.700 -0.039 0.000 1.060 313 T CA 0.673 62.747 62.100 -0.043 0.000 1.135 313 T CB 0.047 68.894 68.868 -0.034 0.000 0.896 313 T HN 0.508 nan 8.240 nan 0.000 0.472 314 K N 0.715 121.082 120.400 -0.055 0.000 2.525 314 K HA 0.536 4.855 4.320 -0.000 0.000 0.254 314 K C -2.169 174.388 176.600 -0.071 0.000 0.934 314 K CA -0.579 55.681 56.287 -0.046 0.000 0.802 314 K CB 1.369 33.849 32.500 -0.034 0.000 1.295 314 K HN 0.037 nan 8.250 nan 0.000 0.433 315 L N 4.729 125.917 121.223 -0.057 0.000 2.529 315 L HA 0.447 4.787 4.340 -0.000 0.000 0.260 315 L C -0.960 175.900 176.870 -0.016 0.000 0.997 315 L CA -0.521 54.274 54.840 -0.075 0.000 0.885 315 L CB 1.738 43.713 42.059 -0.140 0.000 1.185 315 L HN 0.582 nan 8.230 nan 0.000 0.442 316 R N 3.960 124.452 120.500 -0.014 0.000 2.538 316 R HA 0.657 4.997 4.340 -0.000 0.000 0.292 316 R C -1.348 174.957 176.300 0.009 0.000 1.008 316 R CA -0.593 55.512 56.100 0.008 0.000 0.896 316 R CB 1.825 32.128 30.300 0.006 0.000 1.187 316 R HN 0.491 nan 8.270 nan 0.000 0.440 317 M N 3.342 122.956 119.600 0.023 0.000 2.209 317 M HA 0.391 4.870 4.480 -0.000 0.000 0.355 317 M C 0.070 176.387 176.300 0.027 0.000 1.171 317 M CA -0.701 54.612 55.300 0.022 0.000 1.069 317 M CB 1.943 34.561 32.600 0.031 0.000 1.622 317 M HN 0.704 nan 8.290 nan 0.000 0.459 318 A N 2.151 124.985 122.820 0.023 0.000 2.409 318 A HA 0.413 4.733 4.320 -0.000 0.000 0.262 318 A C 0.944 178.550 177.584 0.037 0.000 1.113 318 A CA -0.296 51.761 52.037 0.033 0.000 0.790 318 A CB -0.030 18.984 19.000 0.023 0.000 1.046 318 A HN 0.983 nan 8.150 nan 0.000 0.496 319 T N 0.709 115.298 114.554 0.058 0.000 3.038 319 T HA 0.328 4.678 4.350 -0.000 0.000 0.244 319 T C 1.223 175.950 174.700 0.046 0.000 1.016 319 T CA 0.651 62.776 62.100 0.041 0.000 1.098 319 T CB -0.384 68.507 68.868 0.038 0.000 0.954 319 T HN 0.859 nan 8.240 nan 0.000 0.469 320 G N 2.194 111.066 108.800 0.120 0.000 2.546 320 G HA2 0.636 4.596 3.960 -0.000 0.000 0.239 320 G HA3 0.636 4.596 3.960 -0.000 0.000 0.239 320 G C -0.366 174.598 174.900 0.107 0.000 1.476 320 G CA -0.710 44.493 45.100 0.172 0.000 1.064 320 G HN 0.687 nan 8.290 nan 0.000 0.561 321 L N -3.054 118.244 121.223 0.125 0.000 2.279 321 L HA 0.704 5.044 4.340 -0.000 0.000 0.262 321 L C 0.442 177.331 176.870 0.033 0.000 1.019 321 L CA -1.344 53.520 54.840 0.039 0.000 0.823 321 L CB 1.620 43.668 42.059 -0.018 0.000 1.358 321 L HN 0.406 nan 8.230 nan 0.000 0.432 322 R N 1.606 122.094 120.500 -0.020 0.000 2.485 322 R HA -0.082 4.258 4.340 -0.000 0.000 0.304 322 R C -0.403 175.914 176.300 0.027 0.000 0.934 322 R CA 0.203 56.297 56.100 -0.010 0.000 1.102 322 R CB -0.032 30.244 30.300 -0.040 0.000 0.906 322 R HN 0.731 nan 8.270 nan 0.000 0.407 323 N N 5.083 123.805 118.700 0.036 0.000 2.408 323 N HA 0.101 4.841 4.740 -0.000 0.000 0.257 323 N C -0.917 174.621 175.510 0.048 0.000 1.064 323 N CA -0.231 52.846 53.050 0.044 0.000 0.952 323 N CB 0.597 39.090 38.487 0.010 0.000 1.093 323 N HN 0.418 nan 8.380 nan 0.000 0.490 324 I N 5.869 126.491 120.570 0.086 0.000 2.750 324 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 324 I C -1.775 174.357 176.117 0.026 0.000 1.206 324 I CA -1.648 59.696 61.300 0.075 0.000 1.101 324 I CB 0.630 38.718 38.000 0.147 0.000 1.431 324 I HN 0.443 nan 8.210 nan 0.000 0.551 325 P HA -0.037 nan 4.420 nan 0.000 0.225 325 P C 1.188 178.467 177.300 -0.036 0.000 1.148 325 P CA 0.890 63.965 63.100 -0.040 0.000 0.779 325 P CB 0.412 32.088 31.700 -0.041 0.000 0.780 326 A N -0.931 121.878 122.820 -0.018 0.000 2.744 326 A HA -0.306 4.013 4.320 -0.000 0.000 0.300 326 A C 0.800 178.370 177.584 -0.023 0.000 1.512 326 A CA 1.155 53.182 52.037 -0.017 0.000 0.851 326 A CB -2.053 16.933 19.000 -0.023 0.000 0.987 326 A HN 0.409 nan 8.150 nan 0.000 0.507 327 R N 0.000 120.486 120.500 -0.023 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 327 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535