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 1ruz_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTASSWSYIV ETSNSENGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETKG VTAAcSYAGA SSFYRNLLWL DATA SEQUENCE TKKGSSYPKL SKSYVNNKGK EVLVLWGVHH PPTGTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR DQAGRMNYYW TLLEPGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNRGS GSGIITSDAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVRSTK 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 -1.214 113.339 114.554 -0.003 0.000 2.778 6 T HA 0.892 5.242 4.350 0.000 0.000 0.293 6 T C -0.720 173.979 174.700 -0.003 0.000 1.144 6 T CA -0.849 61.250 62.100 -0.003 0.000 1.010 6 T CB 1.959 70.825 68.868 -0.004 0.000 1.325 6 T HN 0.417 nan 8.240 nan 0.000 0.515 7 I N -0.117 120.451 120.570 -0.003 0.000 2.743 7 I HA 0.586 4.756 4.170 0.000 0.000 0.292 7 I C -1.656 174.458 176.117 -0.004 0.000 1.343 7 I CA -0.647 60.651 61.300 -0.003 0.000 1.038 7 I CB 1.389 39.389 38.000 -0.000 0.000 1.311 7 I HN 1.034 nan 8.210 nan 0.000 0.426 8 C N 6.594 125.890 119.300 -0.007 0.000 2.634 8 C HA 0.666 5.126 4.460 0.000 0.000 0.313 8 C C -0.505 174.481 174.990 -0.007 0.000 1.198 8 C CA -0.614 58.398 59.018 -0.010 0.000 1.605 8 C CB 1.381 29.108 27.740 -0.021 0.000 2.196 8 C HN 0.471 nan 8.230 nan 0.000 0.486 9 I N 2.378 122.947 120.570 -0.001 0.000 2.354 9 I HA 0.717 4.887 4.170 0.000 0.000 0.292 9 I C 0.721 176.840 176.117 0.002 0.000 0.989 9 I CA 0.719 62.026 61.300 0.012 0.000 1.188 9 I CB 1.080 39.098 38.000 0.030 0.000 1.342 9 I HN 0.920 nan 8.210 nan 0.000 0.457 10 G N 4.712 113.508 108.800 -0.006 0.000 2.827 10 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 10 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 10 G C -1.920 172.991 174.900 0.017 0.000 1.362 10 G CA -0.515 44.530 45.100 -0.092 0.000 0.809 10 G HN 0.410 nan 8.290 nan 0.000 0.522 11 Y N -1.833 118.484 120.300 0.028 0.000 2.524 11 Y HA 0.729 5.279 4.550 0.000 0.000 0.347 11 Y C 0.008 175.947 175.900 0.065 0.000 1.005 11 Y CA -1.572 56.558 58.100 0.050 0.000 1.025 11 Y CB 0.666 39.150 38.460 0.040 0.000 1.275 11 Y HN 0.867 nan 8.280 nan 0.000 0.460 12 H N 1.731 120.914 119.070 0.188 0.000 3.025 12 H HA 0.450 5.006 4.556 0.000 0.000 0.365 12 H C -0.682 174.753 175.328 0.179 0.000 1.204 12 H CA 1.045 57.174 56.048 0.135 0.000 1.406 12 H CB 0.391 30.228 29.762 0.125 0.000 1.355 12 H HN 1.139 nan 8.280 nan 0.000 0.610 13 A N 2.686 124.901 122.820 -1.007 0.000 2.583 13 A HA 0.497 4.817 4.320 0.000 0.000 0.292 13 A C -1.271 175.954 177.584 -0.598 0.000 1.045 13 A CA -0.347 51.358 52.037 -0.552 0.000 0.672 13 A CB 1.018 19.906 19.000 -0.187 0.000 1.283 13 A HN 1.146 nan 8.150 nan 0.000 0.419 14 N N -0.589 117.961 118.700 -0.250 0.000 3.449 14 N HA 0.236 4.976 4.740 0.000 0.000 0.312 14 N C -0.091 175.385 175.510 -0.055 0.000 1.557 14 N CA -0.112 52.870 53.050 -0.113 0.000 0.864 14 N CB 0.099 38.575 38.487 -0.018 0.000 1.799 14 N HN 0.503 nan 8.380 nan 0.000 0.554 15 N N -0.814 117.867 118.700 -0.032 0.000 2.398 15 N HA -0.022 4.718 4.740 0.000 0.000 0.188 15 N C -0.258 175.235 175.510 -0.028 0.000 1.122 15 N CA -0.066 52.969 53.050 -0.025 0.000 0.866 15 N CB -0.047 38.430 38.487 -0.017 0.000 0.970 15 N HN 0.513 nan 8.380 nan 0.000 0.462 16 S N 0.916 116.592 115.700 -0.040 0.000 2.558 16 S HA 0.008 4.478 4.470 0.000 0.000 0.291 16 S C 1.082 175.665 174.600 -0.028 0.000 1.306 16 S CA 0.455 58.627 58.200 -0.047 0.000 1.056 16 S CB 0.373 63.527 63.200 -0.076 0.000 0.836 16 S HN 0.542 nan 8.310 nan 0.000 0.504 17 T N 0.439 114.979 114.554 -0.024 0.000 3.091 17 T HA 0.261 4.611 4.350 0.000 0.000 0.277 17 T C -0.370 174.323 174.700 -0.011 0.000 0.996 17 T CA -0.598 61.493 62.100 -0.015 0.000 0.897 17 T CB -0.084 68.776 68.868 -0.013 0.000 1.109 17 T HN 0.470 nan 8.240 nan 0.000 0.534 18 D N 3.899 124.291 120.400 -0.013 0.000 2.424 18 D HA 0.346 4.986 4.640 0.000 0.000 0.244 18 D C 0.475 176.774 176.300 -0.001 0.000 1.134 18 D CA 0.571 54.568 54.000 -0.006 0.000 0.881 18 D CB 1.385 42.182 40.800 -0.005 0.000 1.191 18 D HN 0.532 nan 8.370 nan 0.000 0.445 19 T N -1.744 112.811 114.554 0.000 0.000 2.893 19 T HA 0.671 5.021 4.350 0.000 0.000 0.291 19 T C -0.039 174.662 174.700 0.001 0.000 1.028 19 T CA -0.896 61.204 62.100 0.001 0.000 0.995 19 T CB 1.425 70.292 68.868 -0.002 0.000 1.051 19 T HN 0.193 nan 8.240 nan 0.000 0.470 20 V N -0.957 118.958 119.914 0.002 0.000 3.158 20 V HA 0.829 4.949 4.120 0.000 0.000 0.315 20 V C -1.344 174.747 176.094 -0.005 0.000 1.148 20 V CA -1.012 61.288 62.300 0.000 0.000 1.042 20 V CB 2.083 33.910 31.823 0.006 0.000 1.101 20 V HN 0.948 nan 8.190 nan 0.000 0.448 21 D N 0.936 121.331 120.400 -0.008 0.000 2.350 21 D HA 0.758 5.398 4.640 0.000 0.000 0.238 21 D C -0.269 176.024 176.300 -0.012 0.000 0.989 21 D CA 0.098 54.091 54.000 -0.012 0.000 0.921 21 D CB 2.232 43.022 40.800 -0.017 0.000 1.297 21 D HN 1.098 nan 8.370 nan 0.000 0.490 22 T N -3.510 111.036 114.554 -0.012 0.000 2.865 22 T HA 0.285 4.635 4.350 0.000 0.000 0.294 22 T C 0.957 175.649 174.700 -0.014 0.000 1.119 22 T CA -0.704 61.389 62.100 -0.013 0.000 1.007 22 T CB 1.182 70.043 68.868 -0.011 0.000 1.225 22 T HN 0.072 nan 8.240 nan 0.000 0.515 23 V N 0.625 120.531 119.914 -0.014 0.000 2.515 23 V HA 0.069 4.189 4.120 0.000 0.000 0.250 23 V C 1.741 177.827 176.094 -0.013 0.000 1.058 23 V CA 1.342 63.633 62.300 -0.014 0.000 1.064 23 V CB -1.055 30.760 31.823 -0.013 0.000 0.675 23 V HN 0.795 nan 8.190 nan 0.000 0.461 24 L N -0.342 120.874 121.223 -0.012 0.000 2.307 24 L HA 0.341 4.681 4.340 0.000 0.000 0.211 24 L C 1.148 178.012 176.870 -0.010 0.000 1.099 24 L CA 0.838 55.671 54.840 -0.011 0.000 0.816 24 L CB 0.153 42.206 42.059 -0.011 0.000 0.952 24 L HN 0.545 nan 8.230 nan 0.000 0.455 25 E N -0.033 120.161 120.200 -0.011 0.000 2.352 25 E HA 0.309 4.659 4.350 0.000 0.000 0.280 25 E C -1.237 175.357 176.600 -0.010 0.000 0.930 25 E CA -0.660 55.734 56.400 -0.010 0.000 0.765 25 E CB 1.919 31.614 29.700 -0.009 0.000 1.219 25 E HN -0.085 nan 8.360 nan 0.000 0.434 26 K N 1.925 122.319 120.400 -0.010 0.000 2.139 26 K HA 0.375 4.695 4.320 0.000 0.000 0.243 26 K C -0.331 176.264 176.600 -0.008 0.000 0.983 26 K CA -0.892 55.389 56.287 -0.010 0.000 0.890 26 K CB 0.717 33.211 32.500 -0.011 0.000 1.090 26 K HN 0.547 nan 8.250 nan 0.000 0.445 27 N N 0.582 119.277 118.700 -0.008 0.000 2.667 27 N HA -0.163 4.577 4.740 0.000 0.000 0.263 27 N C -1.358 174.150 175.510 -0.005 0.000 1.038 27 N CA 0.355 53.402 53.050 -0.007 0.000 0.749 27 N CB -0.704 37.779 38.487 -0.007 0.000 0.892 27 N HN 0.183 nan 8.380 nan 0.000 0.546 28 V N 1.416 121.327 119.914 -0.004 0.000 2.394 28 V HA 0.234 4.354 4.120 0.000 0.000 0.282 28 V C 0.855 176.950 176.094 0.002 0.000 1.031 28 V CA -0.444 61.855 62.300 -0.002 0.000 0.881 28 V CB 1.950 33.771 31.823 -0.003 0.000 0.982 28 V HN 0.205 nan 8.190 nan 0.000 0.451 29 T N 5.393 119.949 114.554 0.003 0.000 2.851 29 T HA 0.474 4.824 4.350 0.000 0.000 0.298 29 T C -0.009 174.699 174.700 0.014 0.000 0.977 29 T CA -0.174 61.929 62.100 0.006 0.000 1.126 29 T CB 1.102 69.971 68.868 0.003 0.000 0.916 29 T HN 0.694 nan 8.240 nan 0.000 0.529 30 V N 0.772 120.698 119.914 0.021 0.000 3.113 30 V HA 0.669 4.789 4.120 0.000 0.000 0.316 30 V C 1.291 177.420 176.094 0.059 0.000 1.125 30 V CA -0.481 61.846 62.300 0.045 0.000 1.026 30 V CB 1.250 33.105 31.823 0.053 0.000 1.080 30 V HN 0.862 nan 8.190 nan 0.000 0.444 31 T N -1.376 113.259 114.554 0.134 0.000 2.896 31 T HA 0.110 4.460 4.350 0.000 0.000 0.263 31 T C 0.503 175.206 174.700 0.005 0.000 1.050 31 T CA 1.384 63.585 62.100 0.169 0.000 1.140 31 T CB -0.469 68.673 68.868 0.457 0.000 0.877 31 T HN 0.898 nan 8.240 nan 0.000 0.457 32 H N 0.204 119.311 119.070 0.061 0.000 3.012 32 H HA 0.737 5.293 4.556 0.000 0.000 0.367 32 H C -0.667 174.678 175.328 0.028 0.000 1.211 32 H CA -0.569 55.504 56.048 0.043 0.000 1.139 32 H CB 2.154 31.940 29.762 0.039 0.000 1.838 32 H HN 0.448 nan 8.280 nan 0.000 0.550 33 S N 0.098 115.877 115.700 0.133 0.000 2.615 33 S HA 0.665 5.135 4.470 0.000 0.000 0.268 33 S C -1.235 173.402 174.600 0.061 0.000 1.146 33 S CA -0.524 57.724 58.200 0.080 0.000 0.818 33 S CB 0.861 64.092 63.200 0.052 0.000 1.111 33 S HN 0.951 nan 8.310 nan 0.000 0.465 34 V N -0.741 119.203 119.914 0.049 0.000 2.876 34 V HA 0.693 4.813 4.120 0.000 0.000 0.312 34 V C -0.523 175.595 176.094 0.041 0.000 1.085 34 V CA -0.842 61.484 62.300 0.043 0.000 0.945 34 V CB 1.610 33.457 31.823 0.041 0.000 1.017 34 V HN 1.097 nan 8.190 nan 0.000 0.428 35 N N 2.124 120.848 118.700 0.040 0.000 2.456 35 N HA 0.513 5.254 4.740 0.000 0.000 0.288 35 N C 0.090 175.637 175.510 0.063 0.000 1.059 35 N CA -0.752 52.325 53.050 0.045 0.000 0.946 35 N CB 1.645 40.154 38.487 0.037 0.000 1.150 35 N HN 0.829 nan 8.380 nan 0.000 0.479 36 L N 2.671 123.949 121.223 0.092 0.000 2.693 36 L HA 0.252 4.592 4.340 0.000 0.000 0.235 36 L C -0.129 176.863 176.870 0.203 0.000 1.127 36 L CA -0.064 54.866 54.840 0.150 0.000 0.914 36 L CB 0.301 42.498 42.059 0.230 0.000 1.193 36 L HN 0.480 nan 8.230 nan 0.000 0.502 37 L N 1.161 122.466 121.223 0.137 0.000 2.276 37 L HA 0.380 4.721 4.340 0.000 0.000 0.286 37 L C -0.067 176.859 176.870 0.093 0.000 1.024 37 L CA -0.321 54.597 54.840 0.130 0.000 0.826 37 L CB 1.008 43.105 42.059 0.063 0.000 1.211 37 L HN -0.099 nan 8.230 nan 0.000 0.422 38 E N 2.929 123.192 120.200 0.105 0.000 2.259 38 E HA 0.251 4.601 4.350 0.000 0.000 0.281 38 E C -0.329 176.329 176.600 0.096 0.000 1.037 38 E CA 0.076 56.527 56.400 0.086 0.000 0.854 38 E CB 0.807 30.556 29.700 0.081 0.000 1.051 38 E HN 0.617 nan 8.360 nan 0.000 0.409 39 D N 1.798 122.249 120.400 0.085 0.000 2.582 39 D HA 0.119 4.759 4.640 0.000 0.000 0.246 39 D C -0.733 175.630 176.300 0.105 0.000 1.334 39 D CA -0.368 53.692 54.000 0.101 0.000 0.805 39 D CB -0.065 40.778 40.800 0.072 0.000 1.087 39 D HN 0.112 nan 8.370 nan 0.000 0.499 40 S N -0.088 115.667 115.700 0.091 0.000 2.532 40 S HA 0.679 5.149 4.470 0.000 0.000 0.301 40 S C -0.792 173.868 174.600 0.101 0.000 1.083 40 S CA -0.706 57.519 58.200 0.042 0.000 1.025 40 S CB 1.390 64.589 63.200 -0.002 0.000 1.056 40 S HN 0.606 nan 8.310 nan 0.000 0.494 41 H N -0.333 118.751 119.070 0.023 0.000 2.990 41 H HA 0.657 5.214 4.556 0.000 0.000 0.343 41 H C -0.445 174.883 175.328 0.001 0.000 1.270 41 H CA -0.988 55.072 56.048 0.019 0.000 1.118 41 H CB 0.190 29.975 29.762 0.039 0.000 1.861 41 H HN 0.437 nan 8.280 nan 0.000 0.544 45 K N 0.420 120.816 120.400 -0.008 0.000 2.469 45 K HA 0.605 4.925 4.320 0.000 0.000 0.254 45 K C -0.802 175.788 176.600 -0.017 0.000 0.939 45 K CA -0.843 55.387 56.287 -0.094 0.000 0.812 45 K CB 2.631 34.969 32.500 -0.271 0.000 1.301 45 K HN -0.031 nan 8.250 nan 0.000 0.433 46 L N 2.734 123.966 121.223 0.014 0.000 2.283 46 L HA 0.277 4.617 4.340 0.000 0.000 0.287 46 L C -0.233 176.707 176.870 0.116 0.000 1.073 46 L CA -0.629 54.267 54.840 0.094 0.000 0.822 46 L CB 0.164 42.290 42.059 0.112 0.000 1.186 46 L HN 0.638 nan 8.230 nan 0.000 0.436 47 c N 2.490 121.176 118.600 0.144 0.000 2.604 47 c HA 0.475 5.045 4.570 0.000 0.000 0.416 47 c C 1.020 175.202 174.090 0.153 0.000 1.566 47 c CA -0.851 55.550 56.329 0.122 0.000 1.812 47 c CB 1.783 44.344 42.510 0.085 0.000 2.028 47 c HN 0.757 nan 8.230 nan 0.000 0.489 48 K N 0.106 120.565 120.400 0.097 0.000 2.842 48 K HA 0.213 4.533 4.320 0.000 0.000 0.310 48 K C 0.226 176.887 176.600 0.103 0.000 0.992 48 K CA -0.551 55.784 56.287 0.080 0.000 1.207 48 K CB -0.064 32.458 32.500 0.036 0.000 1.478 48 K HN 0.399 nan 8.250 nan 0.000 0.601 49 K N 1.161 121.577 120.400 0.027 0.000 4.135 49 K HA -0.309 4.011 4.320 0.000 0.000 0.267 49 K C 0.772 177.375 176.600 0.004 0.000 0.731 49 K CA 0.696 56.990 56.287 0.011 0.000 0.522 49 K CB -1.621 30.881 32.500 0.003 0.000 1.985 49 K HN 0.904 nan 8.250 nan 0.000 0.423 50 G N 0.009 108.814 108.800 0.009 0.000 2.640 50 G HA2 -0.339 3.621 3.960 0.000 0.000 0.226 50 G HA3 -0.339 3.621 3.960 0.000 0.000 0.226 50 G C 0.281 175.178 174.900 -0.004 0.000 1.222 50 G CA 0.149 45.251 45.100 0.002 0.000 0.729 50 G HN 0.279 nan 8.290 nan 0.000 0.516 51 I N 2.873 123.436 120.570 -0.011 0.000 2.692 51 I HA 0.541 4.711 4.170 0.000 0.000 0.284 51 I C 1.073 177.174 176.117 -0.027 0.000 1.159 51 I CA 0.490 61.774 61.300 -0.027 0.000 1.423 51 I CB 1.146 39.116 38.000 -0.050 0.000 1.380 51 I HN 0.632 nan 8.210 nan 0.000 0.580 52 A N 7.901 130.693 122.820 -0.046 0.000 2.264 52 A HA 0.801 5.121 4.320 0.000 0.000 0.304 52 A C -2.327 175.153 177.584 -0.173 0.000 1.100 52 A CA -1.424 50.562 52.037 -0.085 0.000 0.839 52 A CB 0.101 19.062 19.000 -0.065 0.000 1.121 52 A HN 0.567 nan 8.150 nan 0.000 0.496 53 P HA 0.325 nan 4.420 nan 0.000 0.279 53 P C -1.027 176.070 177.300 -0.339 0.000 1.282 53 P CA -0.282 62.450 63.100 -0.615 0.000 0.788 53 P CB 0.671 31.700 31.700 -1.118 0.000 1.139 54 L N 0.565 121.553 121.223 -0.391 0.000 2.318 54 L HA 0.310 4.651 4.340 0.000 0.000 0.277 54 L C -0.025 176.581 176.870 -0.440 0.000 1.008 54 L CA -0.252 54.345 54.840 -0.404 0.000 0.846 54 L CB 0.589 42.266 42.059 -0.635 0.000 1.220 54 L HN 0.226 nan 8.230 nan 0.000 0.423 55 Q N 4.618 124.226 119.800 -0.321 0.000 2.327 55 Q HA 0.285 4.625 4.340 0.000 0.000 0.254 55 Q C 0.260 176.071 176.000 -0.316 0.000 0.952 55 Q CA -0.177 55.465 55.803 -0.270 0.000 0.884 55 Q CB 1.951 30.585 28.738 -0.173 0.000 1.224 55 Q HN 0.773 nan 8.270 nan 0.000 0.422 56 L N 1.321 122.371 121.223 -0.289 0.000 2.638 56 L HA 0.155 4.495 4.340 0.000 0.000 0.232 56 L C 1.333 178.106 176.870 -0.160 0.000 1.099 56 L CA 0.394 55.067 54.840 -0.278 0.000 0.883 56 L CB -0.246 41.637 42.059 -0.293 0.000 1.136 56 L HN 1.062 nan 8.230 nan 0.000 0.492 57 G N 2.538 111.259 108.800 -0.133 0.000 2.692 57 G HA2 -0.437 3.523 3.960 0.000 0.000 0.339 57 G HA3 -0.437 3.523 3.960 0.000 0.000 0.339 57 G C 1.080 175.941 174.900 -0.064 0.000 1.226 57 G CA 0.952 46.001 45.100 -0.084 0.000 0.979 57 G HN 0.379 nan 8.290 nan 0.000 0.549 58 K N 0.805 121.177 120.400 -0.046 0.000 2.486 58 K HA 0.172 4.492 4.320 0.000 0.000 0.194 58 K C 1.020 177.603 176.600 -0.029 0.000 1.033 58 K CA 1.029 57.299 56.287 -0.029 0.000 1.004 58 K CB -0.660 31.831 32.500 -0.014 0.000 0.798 58 K HN 0.499 nan 8.250 nan 0.000 0.495 59 c N 2.266 120.840 118.600 -0.044 0.000 2.345 59 c HA 0.432 5.002 4.570 0.000 0.000 0.370 59 c C 0.397 174.461 174.090 -0.043 0.000 1.209 59 c CA -0.896 55.415 56.329 -0.031 0.000 2.133 59 c CB 1.047 43.545 42.510 -0.019 0.000 2.293 59 c HN 0.661 nan 8.230 nan 0.000 0.544 60 N N -0.339 118.355 118.700 -0.010 0.000 2.701 60 N HA 0.433 5.173 4.740 0.000 0.000 0.290 60 N C 0.520 176.064 175.510 0.057 0.000 1.338 60 N CA -0.817 52.231 53.050 -0.003 0.000 0.799 60 N CB 0.149 38.646 38.487 0.017 0.000 1.491 60 N HN 0.319 nan 8.380 nan 0.000 0.540 61 I N -0.215 120.400 120.570 0.074 0.000 2.194 61 I HA -0.283 3.887 4.170 0.000 0.000 0.246 61 I C 2.235 178.444 176.117 0.154 0.000 1.093 61 I CA 1.971 63.363 61.300 0.154 0.000 1.355 61 I CB -2.009 35.999 38.000 0.014 0.000 1.046 61 I HN 0.778 nan 8.210 nan 0.000 0.413 62 A N 1.085 123.977 122.820 0.121 0.000 1.865 62 A HA -0.126 4.194 4.320 0.000 0.000 0.217 62 A C 2.559 180.134 177.584 -0.016 0.000 1.191 62 A CA 2.132 54.175 52.037 0.010 0.000 0.623 62 A CB -1.448 17.411 19.000 -0.235 0.000 0.826 62 A HN 0.425 nan 8.150 nan 0.000 0.444 63 G N -1.274 107.525 108.800 -0.002 0.000 2.514 63 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 63 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 63 G C 1.347 176.292 174.900 0.075 0.000 1.198 63 G CA 1.350 46.460 45.100 0.016 0.000 0.780 63 G HN 0.707 nan 8.290 nan 0.000 0.565 64 W N 1.507 122.751 121.300 -0.093 0.000 2.298 64 W HA -0.157 4.503 4.660 0.000 0.000 0.328 64 W C 2.422 178.900 176.519 -0.069 0.000 1.259 64 W CA 1.999 59.288 57.345 -0.093 0.000 1.251 64 W CB -0.881 28.492 29.460 -0.144 0.000 1.161 64 W HN 0.153 nan 8.180 nan 0.000 0.466 65 L N -0.006 121.014 121.223 -0.337 0.000 2.046 65 L HA -0.241 4.099 4.340 0.000 0.000 0.208 65 L C 2.698 179.451 176.870 -0.195 0.000 1.077 65 L CA 1.359 55.881 54.840 -0.531 0.000 0.747 65 L CB -1.071 40.678 42.059 -0.517 0.000 0.896 65 L HN 0.094 nan 8.230 nan 0.000 0.432 66 L N -0.433 120.677 121.223 -0.189 0.000 2.141 66 L HA -0.076 4.264 4.340 0.000 0.000 0.209 66 L C 1.442 178.191 176.870 -0.201 0.000 1.094 66 L CA 1.072 55.724 54.840 -0.313 0.000 0.763 66 L CB -0.529 41.121 42.059 -0.682 0.000 0.908 66 L HN 0.590 nan 8.230 nan 0.000 0.437 67 G N 0.058 108.808 108.800 -0.083 0.000 2.131 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 67 G C 0.165 175.118 174.900 0.088 0.000 1.000 67 G CA -0.032 45.063 45.100 -0.009 0.000 0.680 67 G HN 0.378 nan 8.290 nan 0.000 0.514 68 N N 0.832 119.623 118.700 0.152 0.000 2.225 68 N HA 0.026 4.766 4.740 0.000 0.000 0.257 68 N C -0.267 175.249 175.510 0.010 0.000 1.252 68 N CA 0.158 53.309 53.050 0.168 0.000 0.833 68 N CB 0.954 39.515 38.487 0.123 0.000 1.068 68 N HN 0.087 nan 8.380 nan 0.000 0.468 69 P HA -0.184 nan 4.420 nan 0.000 0.216 69 P C 0.707 177.909 177.300 -0.164 0.000 1.167 69 P CA 1.591 64.582 63.100 -0.182 0.000 0.914 69 P CB 0.153 31.761 31.700 -0.154 0.000 0.793 70 E N -1.369 118.799 120.200 -0.052 0.000 2.401 70 E HA -0.114 4.236 4.350 0.000 0.000 0.199 70 E C 0.590 177.183 176.600 -0.012 0.000 1.023 70 E CA 0.788 57.184 56.400 -0.007 0.000 0.859 70 E CB -0.773 28.941 29.700 0.024 0.000 0.780 70 E HN 0.318 nan 8.360 nan 0.000 0.523 71 c N 1.886 120.477 118.600 -0.016 0.000 2.339 71 c HA 0.226 4.796 4.570 0.000 0.000 0.361 71 c C 1.314 175.405 174.090 0.001 0.000 1.378 71 c CA -1.023 55.310 56.329 0.007 0.000 1.763 71 c CB -0.938 41.602 42.510 0.051 0.000 2.632 71 c HN 0.206 nan 8.230 nan 0.000 0.576 72 D N 0.887 121.266 120.400 -0.035 0.000 2.234 72 D HA -0.033 4.607 4.640 0.000 0.000 0.205 72 D C 2.059 178.354 176.300 -0.008 0.000 0.962 72 D CA 0.874 54.847 54.000 -0.045 0.000 0.855 72 D CB 0.178 40.930 40.800 -0.081 0.000 0.951 72 D HN 0.510 nan 8.370 nan 0.000 0.500 73 L N 0.622 121.844 121.223 -0.001 0.000 2.043 73 L HA -0.185 4.155 4.340 0.000 0.000 0.212 73 L C 2.456 179.334 176.870 0.014 0.000 1.075 73 L CA 0.916 55.756 54.840 0.001 0.000 0.752 73 L CB -0.409 41.642 42.059 -0.015 0.000 0.891 73 L HN 0.048 nan 8.230 nan 0.000 0.432 74 L N -0.872 120.368 121.223 0.027 0.000 2.275 74 L HA -0.185 4.155 4.340 0.000 0.000 0.215 74 L C 2.432 179.417 176.870 0.190 0.000 1.119 74 L CA 0.551 55.436 54.840 0.076 0.000 0.790 74 L CB -0.572 41.536 42.059 0.081 0.000 0.919 74 L HN 0.283 nan 8.230 nan 0.000 0.443 75 L N -0.021 121.275 121.223 0.121 0.000 2.089 75 L HA -0.258 4.082 4.340 0.000 0.000 0.213 75 L C 2.474 179.409 176.870 0.109 0.000 1.079 75 L CA 1.885 56.773 54.840 0.081 0.000 0.758 75 L CB -0.999 41.044 42.059 -0.027 0.000 0.891 75 L HN 0.376 nan 8.230 nan 0.000 0.433 76 T N -1.343 113.275 114.554 0.106 0.000 3.067 76 T HA 0.212 4.562 4.350 0.000 0.000 0.261 76 T C 0.948 175.759 174.700 0.186 0.000 1.110 76 T CA 0.399 62.567 62.100 0.114 0.000 1.113 76 T CB -0.189 68.721 68.868 0.071 0.000 0.917 76 T HN 0.334 nan 8.240 nan 0.000 0.499 77 A N 1.892 124.857 122.820 0.242 0.000 2.483 77 A HA 0.468 4.788 4.320 0.000 0.000 0.238 77 A C 1.323 179.216 177.584 0.514 0.000 1.070 77 A CA 0.165 52.389 52.037 0.310 0.000 0.770 77 A CB 0.188 19.341 19.000 0.256 0.000 1.008 77 A HN 0.446 nan 8.150 nan 0.000 0.497 78 S N -0.822 115.143 115.700 0.442 0.000 2.612 78 S HA 0.292 4.762 4.470 0.000 0.000 0.278 78 S C 0.286 174.949 174.600 0.106 0.000 1.082 78 S CA 0.605 59.088 58.200 0.473 0.000 1.185 78 S CB -0.451 62.949 63.200 0.333 0.000 1.077 78 S HN 1.966 nan 8.310 nan 0.000 0.585 79 S N 0.214 115.928 115.700 0.022 0.000 2.546 79 S HA 0.851 5.322 4.470 0.000 0.000 0.274 79 S C -1.259 173.252 174.600 -0.147 0.000 1.121 79 S CA -0.800 57.156 58.200 -0.407 0.000 0.887 79 S CB 1.247 64.283 63.200 -0.274 0.000 1.094 79 S HN 1.032 nan 8.310 nan 0.000 0.474 80 W N -0.075 121.141 121.300 -0.139 0.000 3.005 80 W HA 0.690 5.350 4.660 0.000 0.000 0.343 80 W C 0.298 176.735 176.519 -0.136 0.000 1.243 80 W CA -0.313 56.926 57.345 -0.178 0.000 1.186 80 W CB 0.385 29.691 29.460 -0.257 0.000 1.453 80 W HN 0.684 nan 8.180 nan 0.000 0.575 81 S N -0.502 115.232 115.700 0.057 0.000 2.497 81 S HA 0.352 4.822 4.470 0.000 0.000 0.218 81 S C -0.377 174.425 174.600 0.337 0.000 1.023 81 S CA 0.754 59.017 58.200 0.105 0.000 0.913 81 S CB -0.292 62.980 63.200 0.120 0.000 0.800 81 S HN 0.977 nan 8.310 nan 0.000 0.505 82 Y N -1.253 119.184 120.300 0.230 0.000 2.522 82 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 82 Y C -1.554 174.312 175.900 -0.057 0.000 1.198 82 Y CA -1.798 56.369 58.100 0.112 0.000 1.112 82 Y CB 0.108 38.569 38.460 0.003 0.000 1.342 82 Y HN -0.028 nan 8.280 nan 0.000 0.460 83 I N 3.453 123.970 120.570 -0.088 0.000 2.472 83 I HA 0.538 4.708 4.170 0.000 0.000 0.290 83 I C -0.598 175.408 176.117 -0.185 0.000 1.016 83 I CA -1.216 59.859 61.300 -0.374 0.000 1.348 83 I CB 1.453 39.140 38.000 -0.522 0.000 1.417 83 I HN 0.513 nan 8.210 nan 0.000 0.521 84 V N 5.796 125.554 119.914 -0.259 0.000 2.443 84 V HA 0.320 4.440 4.120 0.000 0.000 0.293 84 V C -0.155 175.834 176.094 -0.175 0.000 1.021 84 V CA -0.701 61.510 62.300 -0.149 0.000 0.848 84 V CB 1.386 33.147 31.823 -0.104 0.000 0.998 84 V HN 0.706 nan 8.190 nan 0.000 0.424 85 E N 2.083 122.202 120.200 -0.135 0.000 2.232 85 E HA 0.714 5.064 4.350 0.000 0.000 0.265 85 E C -0.101 176.449 176.600 -0.084 0.000 1.001 85 E CA -0.428 55.901 56.400 -0.118 0.000 0.870 85 E CB 2.296 31.933 29.700 -0.104 0.000 1.175 85 E HN 0.838 nan 8.360 nan 0.000 0.407 86 T N -2.645 111.868 114.554 -0.068 0.000 2.773 86 T HA 0.230 4.581 4.350 0.000 0.000 0.278 86 T C 0.789 175.468 174.700 -0.034 0.000 1.011 86 T CA -0.672 61.399 62.100 -0.047 0.000 1.014 86 T CB 1.210 70.053 68.868 -0.042 0.000 1.293 86 T HN 0.190 nan 8.240 nan 0.000 0.554 87 S N 0.575 116.262 115.700 -0.023 0.000 2.507 87 S HA 0.025 4.495 4.470 0.000 0.000 0.235 87 S C 0.510 175.102 174.600 -0.014 0.000 0.988 87 S CA 0.745 58.936 58.200 -0.015 0.000 0.944 87 S CB -0.583 62.613 63.200 -0.007 0.000 0.762 87 S HN 0.756 nan 8.310 nan 0.000 0.526 88 N N 0.503 119.192 118.700 -0.018 0.000 2.553 88 N HA 0.215 4.955 4.740 0.000 0.000 0.298 88 N C -1.115 174.382 175.510 -0.020 0.000 1.596 88 N CA -0.086 52.955 53.050 -0.015 0.000 0.910 88 N CB 1.218 39.698 38.487 -0.011 0.000 1.336 88 N HN -0.084 nan 8.380 nan 0.000 0.497 89 S N 1.069 116.753 115.700 -0.026 0.000 3.681 89 S HA 0.051 4.521 4.470 0.000 0.000 0.203 89 S C 0.770 175.358 174.600 -0.020 0.000 1.408 89 S CA -0.544 57.638 58.200 -0.031 0.000 0.942 89 S CB -0.178 62.994 63.200 -0.045 0.000 1.437 89 S HN 0.434 nan 8.310 nan 0.000 0.482 90 E N 0.315 120.506 120.200 -0.014 0.000 2.526 90 E HA 0.098 4.448 4.350 0.000 0.000 0.208 90 E C -0.494 176.101 176.600 -0.008 0.000 0.997 90 E CA -0.302 56.092 56.400 -0.011 0.000 0.961 90 E CB -0.015 29.681 29.700 -0.006 0.000 1.030 90 E HN 0.468 nan 8.360 nan 0.000 0.483 91 N N 1.365 120.062 118.700 -0.006 0.000 2.521 91 N HA 0.221 4.961 4.740 0.000 0.000 0.236 91 N C -0.223 175.288 175.510 0.001 0.000 1.067 91 N CA -0.218 52.834 53.050 0.003 0.000 0.939 91 N CB 1.426 39.918 38.487 0.008 0.000 1.201 91 N HN 0.221 nan 8.380 nan 0.000 0.511 92 G N 0.771 109.564 108.800 -0.011 0.000 2.825 92 G HA2 0.006 3.966 3.960 0.000 0.000 0.191 92 G HA3 0.006 3.966 3.960 0.000 0.000 0.191 92 G C -0.165 174.705 174.900 -0.050 0.000 1.708 92 G CA 0.004 45.078 45.100 -0.043 0.000 0.813 92 G HN 0.258 nan 8.290 nan 0.000 0.799 93 T N 1.862 116.341 114.554 -0.125 0.000 2.848 93 T HA 0.261 4.612 4.350 0.000 0.000 0.283 93 T C 1.632 176.357 174.700 0.042 0.000 0.919 93 T CA 0.285 62.303 62.100 -0.136 0.000 1.071 93 T CB -0.160 68.554 68.868 -0.256 0.000 0.912 93 T HN 0.586 nan 8.240 nan 0.000 0.570 94 c N 2.844 121.534 118.600 0.151 0.000 2.457 94 c HA 0.145 4.715 4.570 0.000 0.000 0.278 94 c C 1.111 175.299 174.090 0.163 0.000 1.309 94 c CA -0.546 55.846 56.329 0.104 0.000 1.735 94 c CB -1.208 41.320 42.510 0.031 0.000 1.992 94 c HN 0.713 nan 8.230 nan 0.000 0.493 95 Y N 5.177 125.553 120.300 0.127 0.000 2.367 95 Y HA 0.479 5.029 4.550 0.000 0.000 0.342 95 Y C -2.052 173.956 175.900 0.180 0.000 0.979 95 Y CA -3.407 54.781 58.100 0.146 0.000 1.161 95 Y CB 0.357 38.918 38.460 0.169 0.000 1.155 95 Y HN 0.184 nan 8.280 nan 0.000 0.503 96 P HA 0.181 nan 4.420 nan 0.000 0.264 96 P C 0.085 177.309 177.300 -0.127 0.000 1.173 96 P CA 1.016 63.990 63.100 -0.209 0.000 0.761 96 P CB 0.870 32.411 31.700 -0.266 0.000 0.794 97 G N 1.481 110.293 108.800 0.021 0.000 2.344 97 G HA2 0.247 4.207 3.960 0.000 0.000 0.282 97 G HA3 0.247 4.207 3.960 0.000 0.000 0.282 97 G C -2.151 172.809 174.900 0.101 0.000 1.281 97 G CA -0.583 44.566 45.100 0.081 0.000 0.877 97 G HN 0.452 nan 8.290 nan 0.000 0.494 98 D N -0.735 119.721 120.400 0.094 0.000 2.457 98 D HA 0.616 5.256 4.640 0.000 0.000 0.240 98 D C -1.299 175.053 176.300 0.087 0.000 1.041 98 D CA -0.131 53.913 54.000 0.073 0.000 0.861 98 D CB 2.181 43.003 40.800 0.036 0.000 1.394 98 D HN 0.298 nan 8.370 nan 0.000 0.473 99 F N 2.788 122.692 119.950 -0.078 0.000 2.310 99 F HA 0.349 4.876 4.527 0.000 0.000 0.365 99 F C -0.343 175.442 175.800 -0.025 0.000 1.080 99 F CA -1.122 56.812 58.000 -0.111 0.000 1.187 99 F CB 0.285 39.095 39.000 -0.317 0.000 1.465 99 F HN 0.168 nan 8.300 nan 0.000 0.496 100 I N 5.381 126.044 120.570 0.155 0.000 2.826 100 I HA -0.150 4.020 4.170 0.000 0.000 0.295 100 I C 0.592 176.951 176.117 0.403 0.000 1.213 100 I CA 0.461 61.865 61.300 0.173 0.000 1.436 100 I CB -0.128 37.884 38.000 0.021 0.000 1.348 100 I HN 0.546 nan 8.210 nan 0.000 0.570 101 D N 4.265 124.867 120.400 0.337 0.000 2.708 101 D HA -0.306 4.334 4.640 0.000 0.000 0.236 101 D C 0.854 177.459 176.300 0.509 0.000 1.146 101 D CA 0.627 54.872 54.000 0.408 0.000 0.662 101 D CB -1.106 39.943 40.800 0.416 0.000 1.059 101 D HN 0.670 nan 8.370 nan 0.000 0.428 102 Y N 0.842 121.210 120.300 0.114 0.000 2.145 102 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 102 Y C 2.039 177.799 175.900 -0.234 0.000 1.145 102 Y CA 2.283 60.223 58.100 -0.266 0.000 1.148 102 Y CB -0.014 38.203 38.460 -0.405 0.000 0.981 102 Y HN -0.003 nan 8.280 nan 0.000 0.507 103 E N 0.292 120.379 120.200 -0.189 0.000 2.085 103 E HA -0.186 4.164 4.350 0.000 0.000 0.194 103 E C 2.079 178.564 176.600 -0.192 0.000 0.994 103 E CA 1.614 57.855 56.400 -0.266 0.000 0.801 103 E CB -0.240 29.397 29.700 -0.105 0.000 0.743 103 E HN 0.465 nan 8.360 nan 0.000 0.453 104 E N -0.013 120.175 120.200 -0.020 0.000 2.204 104 E HA -0.140 4.210 4.350 0.000 0.000 0.194 104 E C 2.051 178.591 176.600 -0.100 0.000 0.989 104 E CA 0.419 56.855 56.400 0.060 0.000 0.824 104 E CB -0.130 29.745 29.700 0.291 0.000 0.756 104 E HN 0.193 nan 8.360 nan 0.000 0.477 105 L N 1.278 122.298 121.223 -0.340 0.000 2.027 105 L HA -0.127 4.213 4.340 0.000 0.000 0.206 105 L C 2.269 178.813 176.870 -0.544 0.000 1.074 105 L CA 1.598 55.939 54.840 -0.833 0.000 0.745 105 L CB -0.203 41.171 42.059 -1.141 0.000 0.898 105 L HN -0.093 nan 8.230 nan 0.000 0.433 106 R N -0.530 119.658 120.500 -0.520 0.000 2.091 106 R HA -0.226 4.114 4.340 0.000 0.000 0.238 106 R C 2.223 178.370 176.300 -0.255 0.000 1.136 106 R CA 1.581 57.432 56.100 -0.415 0.000 0.959 106 R CB -0.448 29.554 30.300 -0.496 0.000 0.856 106 R HN 0.362 nan 8.270 nan 0.000 0.437 107 E N 0.617 120.693 120.200 -0.207 0.000 2.118 107 E HA -0.197 4.154 4.350 0.000 0.000 0.195 107 E C 2.016 178.564 176.600 -0.087 0.000 0.992 107 E CA 1.357 57.688 56.400 -0.115 0.000 0.804 107 E CB 0.064 29.723 29.700 -0.068 0.000 0.741 107 E HN 0.188 nan 8.360 nan 0.000 0.458 108 Q N -0.278 119.452 119.800 -0.117 0.000 2.020 108 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 108 Q C 2.108 178.072 176.000 -0.060 0.000 0.982 108 Q CA 0.832 56.589 55.803 -0.076 0.000 0.838 108 Q CB -0.437 28.221 28.738 -0.133 0.000 0.899 108 Q HN 0.332 nan 8.270 nan 0.000 0.423 109 L N 0.940 122.095 121.223 -0.112 0.000 2.187 109 L HA -0.125 4.215 4.340 0.000 0.000 0.213 109 L C 2.096 178.980 176.870 0.024 0.000 1.100 109 L CA 1.313 56.130 54.840 -0.039 0.000 0.765 109 L CB -1.120 40.888 42.059 -0.086 0.000 0.904 109 L HN 0.147 nan 8.230 nan 0.000 0.437 110 S N -0.249 115.440 115.700 -0.017 0.000 2.500 110 S HA -0.083 4.387 4.470 0.000 0.000 0.239 110 S C 1.555 176.181 174.600 0.044 0.000 0.989 110 S CA 1.100 59.305 58.200 0.009 0.000 0.951 110 S CB -0.097 63.087 63.200 -0.028 0.000 0.759 110 S HN 0.644 nan 8.310 nan 0.000 0.523 111 S N 0.035 115.762 115.700 0.046 0.000 2.651 111 S HA 0.388 4.858 4.470 0.000 0.000 0.246 111 S C -0.183 174.454 174.600 0.060 0.000 1.039 111 S CA -0.569 57.659 58.200 0.047 0.000 1.013 111 S CB 0.260 63.480 63.200 0.033 0.000 0.861 111 S HN 0.024 nan 8.310 nan 0.000 0.485 112 V N 2.951 122.930 119.914 0.108 0.000 2.384 112 V HA 0.469 4.589 4.120 0.000 0.000 0.287 112 V C 0.995 177.131 176.094 0.071 0.000 1.020 112 V CA -0.102 62.267 62.300 0.114 0.000 0.850 112 V CB 1.574 33.517 31.823 0.201 0.000 0.987 112 V HN 0.598 nan 8.190 nan 0.000 0.436 113 S N 2.184 117.771 115.700 -0.189 0.000 2.502 113 S HA 0.255 4.725 4.470 0.000 0.000 0.215 113 S C 0.527 174.451 174.600 -1.125 0.000 1.009 113 S CA 0.332 58.205 58.200 -0.544 0.000 0.908 113 S CB 0.258 63.266 63.200 -0.320 0.000 0.801 113 S HN 1.076 nan 8.310 nan 0.000 0.505 114 S N 0.511 115.739 115.700 -0.786 0.000 2.597 114 S HA 0.702 5.172 4.470 0.000 0.000 0.274 114 S C -1.249 173.261 174.600 -0.150 0.000 1.132 114 S CA -1.049 56.689 58.200 -0.770 0.000 0.835 114 S CB 0.948 63.876 63.200 -0.453 0.000 1.092 114 S HN 0.783 nan 8.310 nan 0.000 0.457 115 F N -0.934 119.037 119.950 0.035 0.000 2.754 115 F HA 0.942 5.470 4.527 0.000 0.000 0.320 115 F C -1.394 174.528 175.800 0.203 0.000 1.156 115 F CA -1.798 56.305 58.000 0.172 0.000 0.950 115 F CB 0.276 39.444 39.000 0.280 0.000 1.388 115 F HN 0.608 nan 8.300 nan 0.000 0.485 116 E N 1.032 121.478 120.200 0.409 0.000 2.220 116 E HA 0.303 4.653 4.350 0.000 0.000 0.256 116 E C -1.050 175.589 176.600 0.064 0.000 0.881 116 E CA -0.654 55.883 56.400 0.228 0.000 0.766 116 E CB 1.869 31.689 29.700 0.200 0.000 1.187 116 E HN 0.597 nan 8.360 nan 0.000 0.419 117 K N 3.783 124.118 120.400 -0.109 0.000 2.298 117 K HA 0.403 4.723 4.320 0.000 0.000 0.280 117 K C -1.007 175.541 176.600 -0.087 0.000 1.032 117 K CA -0.326 55.746 56.287 -0.359 0.000 0.958 117 K CB 0.370 32.647 32.500 -0.371 0.000 0.978 117 K HN 0.477 nan 8.250 nan 0.000 0.472 118 F N 0.710 120.487 119.950 -0.290 0.000 2.615 118 F HA 0.236 4.763 4.527 0.000 0.000 0.312 118 F C -0.952 174.667 175.800 -0.301 0.000 1.119 118 F CA -1.135 56.757 58.000 -0.180 0.000 0.979 118 F CB 1.098 40.006 39.000 -0.152 0.000 1.266 118 F HN 0.558 nan 8.300 nan 0.000 0.444 119 E N 4.881 124.926 120.200 -0.258 0.000 2.168 119 E HA 0.042 4.392 4.350 0.000 0.000 0.254 119 E C 0.871 177.323 176.600 -0.247 0.000 1.228 119 E CA 0.012 55.948 56.400 -0.774 0.000 0.956 119 E CB 0.416 29.729 29.700 -0.646 0.000 1.031 119 E HN 0.901 nan 8.360 nan 0.000 0.441 120 I N 4.569 124.835 120.570 -0.506 0.000 2.353 120 I HA -0.111 4.059 4.170 0.000 0.000 0.248 120 I C 0.035 176.098 176.117 -0.091 0.000 1.119 120 I CA 0.956 62.021 61.300 -0.391 0.000 1.417 120 I CB 0.285 37.676 38.000 -1.015 0.000 1.078 120 I HN 0.424 nan 8.210 nan 0.000 0.421 121 F N 1.856 121.782 119.950 -0.040 0.000 2.564 121 F HA 0.381 4.908 4.527 0.000 0.000 0.368 121 F C -2.320 173.543 175.800 0.106 0.000 1.127 121 F CA -2.362 55.653 58.000 0.025 0.000 1.170 121 F CB 0.723 39.797 39.000 0.124 0.000 1.397 121 F HN -0.154 nan 8.300 nan 0.000 0.493 122 P HA -0.113 nan 4.420 nan 0.000 0.259 122 P C 0.802 178.143 177.300 0.069 0.000 1.163 122 P CA 0.481 63.699 63.100 0.195 0.000 0.760 122 P CB 0.812 32.579 31.700 0.113 0.000 0.762 123 K N 2.999 123.328 120.400 -0.118 0.000 2.020 123 K HA -0.149 4.171 4.320 0.000 0.000 0.212 123 K C 0.517 177.093 176.600 -0.040 0.000 1.050 123 K CA 1.894 57.968 56.287 -0.354 0.000 0.929 123 K CB -0.350 31.663 32.500 -0.812 0.000 0.714 123 K HN 0.556 nan 8.250 nan 0.000 0.443 124 T N -1.274 113.278 114.554 -0.004 0.000 3.145 124 T HA 0.363 4.713 4.350 0.000 0.000 0.348 124 T C 0.124 174.825 174.700 0.002 0.000 1.299 124 T CA -0.126 61.982 62.100 0.013 0.000 1.037 124 T CB 1.161 70.045 68.868 0.028 0.000 1.122 124 T HN 0.279 nan 8.240 nan 0.000 0.600 125 S N 2.153 117.829 115.700 -0.040 0.000 6.547 125 S HA -0.070 4.400 4.470 0.000 0.000 0.076 125 S C 1.302 175.772 174.600 -0.216 0.000 1.283 125 S CA 0.453 58.599 58.200 -0.089 0.000 1.275 125 S CB -0.829 62.337 63.200 -0.056 0.000 1.550 125 S HN 0.503 nan 8.310 nan 0.000 0.510 126 S N 0.334 115.799 115.700 -0.392 0.000 2.603 126 S HA 0.250 4.720 4.470 0.000 0.000 0.220 126 S C -0.281 173.595 174.600 -1.207 0.000 0.967 126 S CA 0.112 57.801 58.200 -0.851 0.000 0.920 126 S CB -0.393 62.139 63.200 -1.114 0.000 0.773 126 S HN 0.661 nan 8.310 nan 0.000 0.529 127 W N 2.681 123.909 121.300 -0.121 0.000 1.602 127 W HA 0.356 5.017 4.660 0.000 0.000 0.294 127 W C -2.738 173.746 176.519 -0.058 0.000 0.838 127 W CA -1.852 55.435 57.345 -0.097 0.000 2.320 127 W CB 0.519 29.902 29.460 -0.128 0.000 2.318 127 W HN 0.014 nan 8.180 nan 0.000 0.467 128 P HA 0.212 nan 4.420 nan 0.000 0.282 128 P C 0.450 177.749 177.300 -0.002 0.000 1.287 128 P CA 0.059 63.167 63.100 0.014 0.000 0.792 128 P CB 1.012 32.689 31.700 -0.038 0.000 1.163 129 N N -3.028 115.618 118.700 -0.090 0.000 2.922 129 N HA -0.181 4.559 4.740 0.000 0.000 0.224 129 N C 0.069 175.322 175.510 -0.428 0.000 0.833 129 N CA 1.673 54.581 53.050 -0.236 0.000 1.103 129 N CB -1.479 36.843 38.487 -0.275 0.000 1.000 129 N HN 0.666 nan 8.380 nan 0.000 0.621 130 H N 0.629 119.655 119.070 -0.073 0.000 2.622 130 H HA 0.357 4.914 4.556 0.000 0.000 0.363 130 H C 0.168 175.441 175.328 -0.092 0.000 1.151 130 H CA -0.454 55.506 56.048 -0.147 0.000 1.184 130 H CB 2.191 31.855 29.762 -0.163 0.000 1.643 130 H HN 0.185 nan 8.280 nan 0.000 0.531 131 E N 1.653 121.852 120.200 -0.003 0.000 2.280 131 E HA 0.194 4.544 4.350 0.000 0.000 0.261 131 E C -0.464 176.089 176.600 -0.079 0.000 1.088 131 E CA -0.493 55.883 56.400 -0.042 0.000 0.915 131 E CB 1.025 30.685 29.700 -0.066 0.000 1.141 131 E HN 0.609 nan 8.360 nan 0.000 0.433 132 T N 2.127 116.613 114.554 -0.112 0.000 2.400 132 T HA -0.228 4.122 4.350 0.000 0.000 0.326 132 T C 0.001 174.614 174.700 -0.144 0.000 0.921 132 T CA 1.787 63.825 62.100 -0.104 0.000 1.234 132 T CB -0.223 68.605 68.868 -0.067 0.000 1.068 132 T HN 0.748 nan 8.240 nan 0.000 0.436 133 K N -1.535 118.775 120.400 -0.150 0.000 3.263 133 K HA -0.114 4.206 4.320 0.000 0.000 0.277 133 K C 0.277 176.658 176.600 -0.364 0.000 1.207 133 K CA 0.665 56.824 56.287 -0.213 0.000 0.818 133 K CB -1.841 30.539 32.500 -0.200 0.000 1.313 133 K HN 0.991 nan 8.250 nan 0.000 0.512 134 G N 1.312 109.901 108.800 -0.351 0.000 4.766 134 G HA2 0.509 4.469 3.960 0.000 0.000 0.331 134 G HA3 0.509 4.469 3.960 0.000 0.000 0.331 134 G C -0.159 174.504 174.900 -0.394 0.000 1.473 134 G CA 0.155 44.909 45.100 -0.577 0.000 1.076 134 G HN 0.260 nan 8.290 nan 0.000 0.544 135 V N -1.875 117.830 119.914 -0.349 0.000 3.102 135 V HA 0.986 5.106 4.120 0.000 0.000 0.312 135 V C -0.702 175.353 176.094 -0.064 0.000 1.135 135 V CA -0.717 61.529 62.300 -0.090 0.000 1.022 135 V CB 1.861 33.685 31.823 0.002 0.000 1.056 135 V HN 0.277 nan 8.190 nan 0.000 0.436 136 T N 0.296 114.910 114.554 0.100 0.000 2.816 136 T HA 0.723 5.073 4.350 0.000 0.000 0.299 136 T C 0.767 175.543 174.700 0.127 0.000 1.230 136 T CA 0.273 62.442 62.100 0.114 0.000 1.007 136 T CB 1.757 70.743 68.868 0.197 0.000 1.289 136 T HN 1.607 nan 8.240 nan 0.000 0.508 137 A N 1.132 124.024 122.820 0.120 0.000 2.067 137 A HA 0.402 4.722 4.320 0.000 0.000 0.217 137 A C 2.412 180.071 177.584 0.124 0.000 1.156 137 A CA 1.673 53.773 52.037 0.105 0.000 0.683 137 A CB -1.023 18.028 19.000 0.086 0.000 0.808 137 A HN 1.089 nan 8.150 nan 0.000 0.455 138 A N -1.092 121.833 122.820 0.175 0.000 1.940 138 A HA -0.146 4.174 4.320 0.000 0.000 0.219 138 A C 1.324 178.985 177.584 0.129 0.000 1.176 138 A CA 1.536 53.684 52.037 0.185 0.000 0.631 138 A CB -0.823 18.377 19.000 0.334 0.000 0.814 138 A HN 0.607 nan 8.150 nan 0.000 0.446 139 c N 1.398 120.065 118.600 0.113 0.000 2.878 139 c HA 0.511 5.081 4.570 0.000 0.000 0.313 139 c C 1.003 175.137 174.090 0.073 0.000 1.397 139 c CA -0.776 55.570 56.329 0.028 0.000 1.636 139 c CB -1.729 40.705 42.510 -0.127 0.000 2.075 139 c HN 0.578 nan 8.230 nan 0.000 0.518 140 S N 0.299 116.058 115.700 0.097 0.000 2.614 140 S HA 0.646 5.116 4.470 0.000 0.000 0.265 140 S C -0.990 173.731 174.600 0.202 0.000 1.303 140 S CA -0.185 58.090 58.200 0.126 0.000 1.000 140 S CB 1.306 64.564 63.200 0.096 0.000 0.935 140 S HN 0.600 nan 8.310 nan 0.000 0.551 141 Y N 0.035 120.352 120.300 0.030 0.000 2.399 141 Y HA 0.520 5.070 4.550 0.000 0.000 0.327 141 Y C 0.298 176.212 175.900 0.025 0.000 1.111 141 Y CA -0.532 57.584 58.100 0.027 0.000 1.047 141 Y CB 1.045 39.524 38.460 0.032 0.000 1.259 141 Y HN 1.400 nan 8.280 nan 0.000 0.434 142 A N 3.275 125.852 122.820 -0.405 0.000 4.029 142 A HA -0.106 4.214 4.320 0.000 0.000 0.268 142 A C 1.786 179.270 177.584 -0.166 0.000 0.943 142 A CA 2.504 54.291 52.037 -0.418 0.000 1.137 142 A CB -2.047 16.582 19.000 -0.618 0.000 1.074 142 A HN 2.484 nan 8.150 nan 0.000 0.854 143 G N -2.931 105.823 108.800 -0.077 0.000 2.705 143 G HA2 0.429 4.389 3.960 0.000 0.000 0.193 143 G HA3 0.429 4.389 3.960 0.000 0.000 0.193 143 G C 0.812 175.712 174.900 -0.001 0.000 1.015 143 G CA 1.130 46.213 45.100 -0.028 0.000 0.743 143 G HN 2.298 nan 8.290 nan 0.000 0.476 144 A N 0.520 123.339 122.820 -0.002 0.000 2.246 144 A HA 0.829 5.149 4.320 0.000 0.000 0.291 144 A C 0.733 178.356 177.584 0.065 0.000 1.103 144 A CA 0.734 52.787 52.037 0.026 0.000 0.844 144 A CB 0.577 19.590 19.000 0.021 0.000 1.136 144 A HN 0.915 nan 8.150 nan 0.000 0.500 145 S N -0.501 115.237 115.700 0.064 0.000 2.610 145 S HA 0.619 5.089 4.470 0.000 0.000 0.273 145 S C 0.246 174.913 174.600 0.112 0.000 1.274 145 S CA -0.094 58.155 58.200 0.082 0.000 1.023 145 S CB 1.142 64.374 63.200 0.053 0.000 0.962 145 S HN 0.947 nan 8.310 nan 0.000 0.523 146 S N 0.176 115.960 115.700 0.140 0.000 2.800 146 S HA 0.828 5.298 4.470 0.000 0.000 0.293 146 S C -2.063 172.685 174.600 0.247 0.000 1.209 146 S CA -0.489 57.815 58.200 0.174 0.000 0.884 146 S CB 0.637 63.946 63.200 0.182 0.000 1.244 146 S HN 0.511 nan 8.310 nan 0.000 0.540 147 F N -0.052 119.888 119.950 -0.017 0.000 2.923 147 F HA 0.646 5.173 4.527 0.000 0.000 0.323 147 F C -1.595 174.146 175.800 -0.098 0.000 1.189 147 F CA -1.110 56.822 58.000 -0.114 0.000 0.930 147 F CB 0.521 39.548 39.000 0.045 0.000 1.414 147 F HN 0.660 nan 8.300 nan 0.000 0.496 148 Y N 2.790 122.817 120.300 -0.455 0.000 2.578 148 Y HA 0.223 4.773 4.550 0.000 0.000 0.339 148 Y C 1.477 177.387 175.900 0.017 0.000 1.231 148 Y CA -0.206 57.725 58.100 -0.283 0.000 1.461 148 Y CB 0.316 38.508 38.460 -0.446 0.000 1.323 148 Y HN 0.240 nan 8.280 nan 0.000 0.590 149 R N 1.175 121.739 120.500 0.107 0.000 2.299 149 R HA 0.023 4.363 4.340 0.000 0.000 0.197 149 R C 0.070 176.293 176.300 -0.128 0.000 0.971 149 R CA 0.438 56.523 56.100 -0.025 0.000 1.030 149 R CB -0.201 29.967 30.300 -0.221 0.000 0.932 149 R HN 0.682 nan 8.270 nan 0.000 0.477 150 N N -0.082 118.642 118.700 0.041 0.000 2.227 150 N HA 0.080 4.820 4.740 0.000 0.000 0.196 150 N C -0.373 175.331 175.510 0.324 0.000 1.142 150 N CA -0.007 53.095 53.050 0.087 0.000 0.887 150 N CB 0.779 39.232 38.487 -0.056 0.000 1.022 150 N HN 0.009 nan 8.380 nan 0.000 0.500 151 L N 1.121 122.575 121.223 0.385 0.000 2.346 151 L HA 0.489 4.829 4.340 0.000 0.000 0.274 151 L C -0.518 176.701 176.870 0.582 0.000 1.007 151 L CA -0.487 54.601 54.840 0.414 0.000 0.818 151 L CB 2.324 44.562 42.059 0.297 0.000 1.284 151 L HN -0.077 nan 8.230 nan 0.000 0.424 152 L N 2.670 124.119 121.223 0.376 0.000 2.313 152 L HA 0.394 4.734 4.340 0.000 0.000 0.283 152 L C -1.375 175.556 176.870 0.102 0.000 1.013 152 L CA -0.539 54.410 54.840 0.183 0.000 0.816 152 L CB 1.338 43.299 42.059 -0.163 0.000 1.236 152 L HN 0.666 nan 8.230 nan 0.000 0.419 153 W N 7.700 128.898 121.300 -0.170 0.000 2.360 153 W HA 0.329 4.989 4.660 0.000 0.000 0.344 153 W C -1.147 175.222 176.519 -0.251 0.000 1.025 153 W CA -1.107 56.056 57.345 -0.303 0.000 1.480 153 W CB 0.301 29.353 29.460 -0.680 0.000 1.350 153 W HN 0.309 nan 8.180 nan 0.000 0.382 154 L N 6.950 128.284 121.223 0.185 0.000 2.319 154 L HA 0.290 4.630 4.340 0.000 0.000 0.280 154 L C 0.956 177.987 176.870 0.268 0.000 1.099 154 L CA 0.062 54.913 54.840 0.019 0.000 0.828 154 L CB 0.562 42.462 42.059 -0.265 0.000 1.150 154 L HN 0.275 nan 8.230 nan 0.000 0.442 155 T N -0.354 114.234 114.554 0.056 0.000 2.924 155 T HA 0.371 4.722 4.350 0.000 0.000 0.291 155 T C -0.425 174.346 174.700 0.119 0.000 1.045 155 T CA -1.268 60.851 62.100 0.032 0.000 1.015 155 T CB 1.694 70.378 68.868 -0.306 0.000 1.103 155 T HN 0.560 nan 8.240 nan 0.000 0.496 156 K N 1.019 121.557 120.400 0.230 0.000 2.511 156 K HA 0.005 4.325 4.320 0.000 0.000 0.280 156 K C -0.127 176.491 176.600 0.031 0.000 1.008 156 K CA -0.214 56.209 56.287 0.227 0.000 1.050 156 K CB 0.405 33.033 32.500 0.213 0.000 0.889 156 K HN 0.691 nan 8.250 nan 0.000 0.484 157 K N 2.963 123.354 120.400 -0.016 0.000 2.180 157 K HA 0.109 4.429 4.320 0.000 0.000 0.250 157 K C -0.303 176.271 176.600 -0.043 0.000 1.135 157 K CA 0.252 56.506 56.287 -0.055 0.000 1.037 157 K CB -0.437 32.005 32.500 -0.097 0.000 1.624 157 K HN 0.925 nan 8.250 nan 0.000 0.382 158 G N 3.501 112.281 108.800 -0.034 0.000 2.502 158 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 158 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 158 G C 0.208 175.101 174.900 -0.011 0.000 1.021 158 G CA 0.340 45.423 45.100 -0.028 0.000 1.333 158 G HN 1.252 nan 8.290 nan 0.000 0.508 159 S N -2.224 113.478 115.700 0.003 0.000 3.238 159 S HA -0.254 4.216 4.470 0.000 0.000 0.366 159 S C 0.693 175.320 174.600 0.044 0.000 1.130 159 S CA 1.889 60.103 58.200 0.024 0.000 1.022 159 S CB -1.582 61.624 63.200 0.010 0.000 0.913 159 S HN 2.426 nan 8.310 nan 0.000 0.545 160 S N 0.368 116.093 115.700 0.041 0.000 2.399 160 S HA 0.497 4.967 4.470 0.000 0.000 0.215 160 S C -0.877 173.751 174.600 0.047 0.000 1.456 160 S CA -0.722 57.497 58.200 0.031 0.000 1.199 160 S CB 0.361 63.544 63.200 -0.028 0.000 1.063 160 S HN 0.522 nan 8.310 nan 0.000 0.476 161 Y N 6.724 127.046 120.300 0.037 0.000 2.931 161 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 161 Y C -2.047 173.935 175.900 0.137 0.000 1.115 161 Y CA -2.142 56.032 58.100 0.124 0.000 1.283 161 Y CB 0.736 39.323 38.460 0.212 0.000 1.215 161 Y HN 0.482 nan 8.280 nan 0.000 0.534 162 P HA -0.023 nan 4.420 nan 0.000 0.273 162 P C -1.058 176.456 177.300 0.358 0.000 1.250 162 P CA -0.405 62.770 63.100 0.126 0.000 0.793 162 P CB 1.049 32.703 31.700 -0.077 0.000 1.011 163 K N 1.593 122.162 120.400 0.282 0.000 2.278 163 K HA 0.177 4.498 4.320 0.000 0.000 0.289 163 K C 0.056 176.831 176.600 0.292 0.000 1.080 163 K CA -0.569 55.907 56.287 0.315 0.000 0.934 163 K CB -0.619 32.020 32.500 0.232 0.000 1.093 163 K HN 0.289 nan 8.250 nan 0.000 0.459 164 L N 1.359 122.789 121.223 0.344 0.000 2.418 164 L HA 0.518 4.858 4.340 0.000 0.000 0.265 164 L C -0.208 176.762 176.870 0.165 0.000 1.143 164 L CA -0.004 54.995 54.840 0.264 0.000 0.809 164 L CB 1.736 43.900 42.059 0.175 0.000 1.124 164 L HN 0.426 nan 8.230 nan 0.000 0.456 165 S N 0.957 116.720 115.700 0.105 0.000 2.536 165 S HA 0.589 5.059 4.470 0.000 0.000 0.246 165 S C -0.924 173.661 174.600 -0.024 0.000 1.077 165 S CA -0.718 57.519 58.200 0.061 0.000 1.091 165 S CB 0.272 63.505 63.200 0.055 0.000 1.148 165 S HN 0.840 nan 8.310 nan 0.000 0.447 166 K N 1.873 122.245 120.400 -0.047 0.000 2.267 166 K HA 0.875 5.195 4.320 0.000 0.000 0.246 166 K C -0.918 175.660 176.600 -0.036 0.000 0.954 166 K CA -0.382 55.757 56.287 -0.246 0.000 0.824 166 K CB 1.946 34.025 32.500 -0.701 0.000 1.167 166 K HN 0.485 nan 8.250 nan 0.000 0.431 167 S N 0.856 116.553 115.700 -0.005 0.000 2.618 167 S HA 0.562 5.032 4.470 0.000 0.000 0.277 167 S C -1.984 172.884 174.600 0.446 0.000 1.138 167 S CA -0.658 57.689 58.200 0.244 0.000 0.844 167 S CB 1.067 64.341 63.200 0.123 0.000 1.127 167 S HN 0.514 nan 8.310 nan 0.000 0.474 168 Y N 0.514 121.014 120.300 0.334 0.000 2.504 168 Y HA 0.665 5.215 4.550 0.000 0.000 0.344 168 Y C -1.817 174.181 175.900 0.163 0.000 1.023 168 Y CA -0.722 57.548 58.100 0.284 0.000 1.020 168 Y CB 1.005 39.623 38.460 0.263 0.000 1.282 168 Y HN 0.451 nan 8.280 nan 0.000 0.454 169 V N 5.103 124.466 119.914 -0.918 0.000 2.459 169 V HA 0.262 4.382 4.120 0.000 0.000 0.295 169 V C -0.513 174.932 176.094 -1.082 0.000 1.029 169 V CA -1.035 60.845 62.300 -0.700 0.000 0.874 169 V CB 1.532 33.157 31.823 -0.330 0.000 0.985 169 V HN 0.755 nan 8.190 nan 0.000 0.438 170 N N 4.485 122.889 118.700 -0.493 0.000 2.421 170 N HA 0.083 4.823 4.740 0.000 0.000 0.260 170 N C -0.230 175.232 175.510 -0.080 0.000 1.173 170 N CA 0.262 53.230 53.050 -0.136 0.000 0.960 170 N CB -0.042 38.510 38.487 0.108 0.000 1.273 170 N HN 0.586 nan 8.380 nan 0.000 0.497 171 N N 3.687 122.336 118.700 -0.084 0.000 3.012 171 N HA 0.167 4.907 4.740 0.000 0.000 0.270 171 N C -0.207 175.288 175.510 -0.025 0.000 1.469 171 N CA -0.168 52.849 53.050 -0.054 0.000 0.928 171 N CB 0.807 39.245 38.487 -0.082 0.000 1.219 171 N HN 0.494 nan 8.380 nan 0.000 0.492 172 K N -1.048 119.362 120.400 0.016 0.000 2.538 172 K HA 0.194 4.514 4.320 0.000 0.000 0.215 172 K C 1.033 177.656 176.600 0.038 0.000 1.345 172 K CA 0.309 56.608 56.287 0.020 0.000 0.985 172 K CB 1.412 33.947 32.500 0.059 0.000 1.116 172 K HN 0.396 nan 8.250 nan 0.000 0.582 173 G N 2.441 111.267 108.800 0.044 0.000 2.179 173 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 173 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 173 G C 0.261 175.200 174.900 0.064 0.000 0.977 173 G CA 1.160 46.287 45.100 0.045 0.000 0.641 173 G HN 0.311 nan 8.290 nan 0.000 0.533 174 K N -0.467 119.986 120.400 0.089 0.000 2.158 174 K HA 0.661 4.981 4.320 0.000 0.000 0.243 174 K C -0.211 176.472 176.600 0.140 0.000 1.079 174 K CA -0.911 55.443 56.287 0.112 0.000 0.920 174 K CB 1.166 33.743 32.500 0.129 0.000 1.400 174 K HN 0.172 nan 8.250 nan 0.000 0.561 175 E N 0.846 121.144 120.200 0.164 0.000 2.204 175 E HA 0.348 4.698 4.350 0.000 0.000 0.276 175 E C -1.289 175.452 176.600 0.236 0.000 0.974 175 E CA -0.708 55.805 56.400 0.189 0.000 0.815 175 E CB 2.054 31.861 29.700 0.179 0.000 1.119 175 E HN 0.065 nan 8.360 nan 0.000 0.393 176 V N 3.546 123.616 119.914 0.260 0.000 2.448 176 V HA 0.202 4.322 4.120 0.000 0.000 0.295 176 V C -0.652 175.602 176.094 0.267 0.000 1.025 176 V CA -0.823 61.649 62.300 0.287 0.000 0.859 176 V CB 1.424 33.456 31.823 0.349 0.000 0.988 176 V HN 0.480 nan 8.190 nan 0.000 0.431 177 L N 7.197 128.581 121.223 0.267 0.000 2.261 177 L HA 0.559 4.899 4.340 0.000 0.000 0.289 177 L C -0.366 176.666 176.870 0.270 0.000 1.059 177 L CA 0.400 55.415 54.840 0.292 0.000 0.816 177 L CB 1.170 43.380 42.059 0.253 0.000 1.191 177 L HN 0.455 nan 8.230 nan 0.000 0.431 178 V N 6.666 126.766 119.914 0.310 0.000 2.417 178 V HA 0.486 4.606 4.120 0.000 0.000 0.291 178 V C -0.280 176.089 176.094 0.459 0.000 1.024 178 V CA -0.551 61.929 62.300 0.302 0.000 0.861 178 V CB 1.486 33.508 31.823 0.331 0.000 0.985 178 V HN 0.531 nan 8.190 nan 0.000 0.436 179 L N 5.314 126.755 121.223 0.364 0.000 2.342 179 L HA 0.850 5.190 4.340 0.000 0.000 0.271 179 L C -0.511 176.598 176.870 0.398 0.000 1.008 179 L CA -0.126 54.896 54.840 0.303 0.000 0.818 179 L CB 1.716 43.868 42.059 0.155 0.000 1.296 179 L HN 0.886 nan 8.230 nan 0.000 0.427 180 W N 0.901 122.280 121.300 0.132 0.000 2.937 180 W HA 0.853 5.513 4.660 0.000 0.000 0.360 180 W C -0.824 175.712 176.519 0.028 0.000 1.215 180 W CA -0.994 56.403 57.345 0.087 0.000 1.183 180 W CB 0.943 30.534 29.460 0.217 0.000 1.458 180 W HN 0.696 nan 8.180 nan 0.000 0.574 181 G N -0.000 108.885 108.800 0.143 0.000 2.733 181 G HA2 0.725 4.685 3.960 0.000 0.000 0.288 181 G HA3 0.725 4.685 3.960 0.000 0.000 0.288 181 G C -2.379 172.480 174.900 -0.067 0.000 1.373 181 G CA -1.142 43.861 45.100 -0.162 0.000 0.895 181 G HN 0.887 nan 8.290 nan 0.000 0.479 182 V N 0.354 120.130 119.914 -0.230 0.000 2.569 182 V HA 0.349 4.469 4.120 0.000 0.000 0.301 182 V C -0.676 175.183 176.094 -0.392 0.000 1.044 182 V CA -0.767 61.366 62.300 -0.279 0.000 0.874 182 V CB 1.466 33.108 31.823 -0.302 0.000 1.002 182 V HN 0.920 nan 8.190 nan 0.000 0.424 183 H N 4.660 123.441 119.070 -0.483 0.000 2.525 183 H HA 0.480 5.036 4.556 0.000 0.000 0.339 183 H C -0.863 174.199 175.328 -0.442 0.000 1.109 183 H CA -0.694 55.134 56.048 -0.368 0.000 1.352 183 H CB 0.866 30.522 29.762 -0.175 0.000 1.461 183 H HN 0.686 nan 8.280 nan 0.000 0.533 184 H N 5.233 124.514 119.070 0.351 0.000 2.675 184 H HA 0.207 4.763 4.556 0.000 0.000 0.258 184 H C -2.511 172.865 175.328 0.080 0.000 1.271 184 H CA -1.995 54.122 56.048 0.115 0.000 1.462 184 H CB 0.892 30.735 29.762 0.135 0.000 1.467 184 H HN 0.594 nan 8.280 nan 0.000 0.501 185 P HA -0.043 nan 4.420 nan 0.000 0.268 185 P C -1.483 175.888 177.300 0.118 0.000 1.208 185 P CA -0.837 62.266 63.100 0.006 0.000 0.777 185 P CB 1.110 32.768 31.700 -0.070 0.000 0.875 186 P HA -0.067 nan 4.420 nan 0.000 0.215 186 P C 0.117 177.463 177.300 0.077 0.000 1.157 186 P CA 1.604 64.770 63.100 0.111 0.000 0.856 186 P CB 0.002 31.772 31.700 0.117 0.000 0.786 187 T N -4.792 109.803 114.554 0.068 0.000 2.863 187 T HA 0.580 4.930 4.350 0.000 0.000 0.285 187 T C 1.454 176.179 174.700 0.042 0.000 1.009 187 T CA -0.257 61.872 62.100 0.049 0.000 0.989 187 T CB 1.447 70.341 68.868 0.042 0.000 1.004 187 T HN 0.016 nan 8.240 nan 0.000 0.455 188 G N 1.552 110.373 108.800 0.036 0.000 2.517 188 G HA2 -0.221 3.739 3.960 0.000 0.000 0.222 188 G HA3 -0.221 3.739 3.960 0.000 0.000 0.222 188 G C 1.249 176.164 174.900 0.026 0.000 1.109 188 G CA 1.445 46.565 45.100 0.032 0.000 0.746 188 G HN 0.817 nan 8.290 nan 0.000 0.576 189 T N 0.971 115.538 114.554 0.022 0.000 2.708 189 T HA -0.098 4.252 4.350 0.000 0.000 0.266 189 T C 1.936 176.640 174.700 0.007 0.000 1.037 189 T CA 1.372 63.480 62.100 0.013 0.000 1.146 189 T CB -0.249 68.627 68.868 0.013 0.000 0.865 189 T HN 0.289 nan 8.240 nan 0.000 0.435 190 D N 0.732 121.141 120.400 0.014 0.000 2.178 190 D HA -0.102 4.538 4.640 0.000 0.000 0.202 190 D C 2.295 178.588 176.300 -0.012 0.000 0.974 190 D CA 0.962 54.963 54.000 0.002 0.000 0.841 190 D CB -0.229 40.590 40.800 0.032 0.000 0.953 190 D HN 0.296 nan 8.370 nan 0.000 0.478 191 Q N 1.071 120.886 119.800 0.025 0.000 2.112 191 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 191 Q C 2.073 178.097 176.000 0.040 0.000 0.987 191 Q CA 1.573 57.419 55.803 0.071 0.000 0.858 191 Q CB -0.093 28.688 28.738 0.073 0.000 0.905 191 Q HN 0.223 nan 8.270 nan 0.000 0.420 192 Q N -0.073 119.734 119.800 0.012 0.000 1.975 192 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 192 Q C 2.198 178.176 176.000 -0.037 0.000 0.990 192 Q CA 1.974 57.778 55.803 -0.000 0.000 0.845 192 Q CB -0.916 27.821 28.738 -0.001 0.000 0.913 192 Q HN 0.620 nan 8.270 nan 0.000 0.420 193 S N 0.099 115.763 115.700 -0.060 0.000 2.500 193 S HA -0.052 4.418 4.470 0.000 0.000 0.239 193 S C 1.927 176.417 174.600 -0.184 0.000 0.989 193 S CA 0.791 58.933 58.200 -0.097 0.000 0.951 193 S CB -0.228 62.922 63.200 -0.084 0.000 0.759 193 S HN 0.224 nan 8.310 nan 0.000 0.523 194 L N -1.670 119.386 121.223 -0.279 0.000 2.435 194 L HA 0.294 4.634 4.340 0.000 0.000 0.195 194 L C 1.266 177.726 176.870 -0.684 0.000 1.072 194 L CA 0.558 55.031 54.840 -0.612 0.000 0.833 194 L CB 0.000 41.502 42.059 -0.929 0.000 1.081 194 L HN 0.288 nan 8.230 nan 0.000 0.485 195 Y N -1.717 118.573 120.300 -0.016 0.000 2.588 195 Y HA 0.269 4.819 4.550 0.000 0.000 0.247 195 Y C 1.189 177.054 175.900 -0.059 0.000 1.157 195 Y CA -0.554 57.493 58.100 -0.088 0.000 1.215 195 Y CB 0.439 38.661 38.460 -0.396 0.000 1.245 195 Y HN 0.038 nan 8.280 nan 0.000 0.534 196 Q N -0.030 119.811 119.800 0.069 0.000 1.849 196 Q HA -0.289 4.051 4.340 0.000 0.000 0.327 196 Q C -0.446 175.587 176.000 0.054 0.000 1.529 196 Q CA 1.728 57.569 55.803 0.065 0.000 0.932 196 Q CB -1.469 27.333 28.738 0.108 0.000 2.091 196 Q HN 0.670 nan 8.270 nan 0.000 0.685 197 N N 1.470 120.203 118.700 0.055 0.000 1.920 197 N HA 0.061 4.801 4.740 0.000 0.000 0.307 197 N C 0.750 176.275 175.510 0.025 0.000 1.305 197 N CA 0.981 54.050 53.050 0.032 0.000 0.800 197 N CB 0.135 38.634 38.487 0.020 0.000 1.035 197 N HN 0.575 nan 8.380 nan 0.000 0.498 198 A N 2.702 125.534 122.820 0.021 0.000 1.902 198 A HA -0.112 4.208 4.320 0.000 0.000 0.217 198 A C 0.335 177.929 177.584 0.017 0.000 1.181 198 A CA 1.178 53.228 52.037 0.021 0.000 0.623 198 A CB 0.148 19.157 19.000 0.016 0.000 0.818 198 A HN 0.640 nan 8.150 nan 0.000 0.443 199 D N -0.307 120.096 120.400 0.005 0.000 2.432 199 D HA 0.573 5.213 4.640 0.000 0.000 0.265 199 D C -0.189 176.105 176.300 -0.010 0.000 1.160 199 D CA 0.216 54.217 54.000 0.001 0.000 0.911 199 D CB 1.046 41.841 40.800 -0.009 0.000 1.052 199 D HN 0.353 nan 8.370 nan 0.000 0.508 200 A N 1.990 124.812 122.820 0.003 0.000 2.298 200 A HA 0.882 5.202 4.320 0.000 0.000 0.302 200 A C -0.678 177.006 177.584 0.166 0.000 1.177 200 A CA -0.610 51.449 52.037 0.036 0.000 0.912 200 A CB 1.028 19.985 19.000 -0.071 0.000 1.331 200 A HN 0.551 nan 8.150 nan 0.000 0.504 201 Y N -3.546 116.724 120.300 -0.049 0.000 2.656 201 Y HA 0.677 5.227 4.550 0.000 0.000 0.334 201 Y C -1.602 174.304 175.900 0.011 0.000 1.179 201 Y CA -1.454 56.645 58.100 -0.003 0.000 1.050 201 Y CB 1.068 39.539 38.460 0.019 0.000 1.308 201 Y HN 0.470 nan 8.280 nan 0.000 0.456 202 V N 1.810 121.629 119.914 -0.158 0.000 2.656 202 V HA 0.616 4.736 4.120 0.000 0.000 0.307 202 V C -0.879 175.094 176.094 -0.201 0.000 1.051 202 V CA -0.634 61.539 62.300 -0.211 0.000 0.893 202 V CB 1.756 33.569 31.823 -0.015 0.000 0.999 202 V HN 0.747 nan 8.190 nan 0.000 0.426 203 S N 3.228 118.755 115.700 -0.288 0.000 2.775 203 S HA 0.645 5.115 4.470 0.000 0.000 0.277 203 S C -0.988 173.465 174.600 -0.246 0.000 1.156 203 S CA -0.379 57.686 58.200 -0.225 0.000 1.081 203 S CB 1.106 64.128 63.200 -0.296 0.000 1.054 203 S HN 0.497 nan 8.310 nan 0.000 0.482 204 V N 3.552 123.306 119.914 -0.266 0.000 2.617 204 V HA 0.961 5.081 4.120 0.000 0.000 0.298 204 V C 0.912 176.856 176.094 -0.250 0.000 1.048 204 V CA -0.188 61.757 62.300 -0.592 0.000 0.964 204 V CB 1.410 32.575 31.823 -1.096 0.000 1.004 204 V HN 0.997 nan 8.190 nan 0.000 0.466 205 G N 1.673 110.305 108.800 -0.280 0.000 2.702 205 G HA2 0.678 4.638 3.960 0.000 0.000 0.296 205 G HA3 0.678 4.638 3.960 0.000 0.000 0.296 205 G C -0.819 174.055 174.900 -0.043 0.000 1.463 205 G CA 0.252 45.324 45.100 -0.046 0.000 0.890 205 G HN 1.105 nan 8.290 nan 0.000 0.534 206 S N -0.817 114.913 115.700 0.049 0.000 3.287 206 S HA 0.660 5.130 4.470 0.000 0.000 0.324 206 S C 1.159 175.795 174.600 0.060 0.000 1.205 206 S CA 0.560 58.790 58.200 0.050 0.000 1.020 206 S CB 0.839 64.083 63.200 0.074 0.000 1.398 206 S HN 0.692 nan 8.310 nan 0.000 0.679 207 S N 1.513 117.251 115.700 0.064 0.000 2.357 207 S HA 0.014 4.484 4.470 0.000 0.000 0.221 207 S C 1.754 176.386 174.600 0.053 0.000 1.031 207 S CA 1.426 59.656 58.200 0.050 0.000 0.982 207 S CB -0.489 62.740 63.200 0.048 0.000 0.853 207 S HN 0.777 nan 8.310 nan 0.000 0.458 208 K N -0.545 119.904 120.400 0.081 0.000 2.348 208 K HA 0.156 4.476 4.320 0.000 0.000 0.194 208 K C 0.227 176.870 176.600 0.071 0.000 1.052 208 K CA -0.043 56.285 56.287 0.068 0.000 1.004 208 K CB 0.005 32.553 32.500 0.080 0.000 0.873 208 K HN 0.337 nan 8.250 nan 0.000 0.523 209 Y N 1.861 122.160 120.300 -0.002 0.000 2.334 209 Y HA 0.335 4.885 4.550 0.000 0.000 0.328 209 Y C -1.076 174.794 175.900 -0.050 0.000 1.130 209 Y CA -0.607 57.484 58.100 -0.016 0.000 1.163 209 Y CB 1.394 39.857 38.460 0.005 0.000 1.207 209 Y HN 0.132 nan 8.280 nan 0.000 0.471 210 N N 4.443 122.975 118.700 -0.280 0.000 2.648 210 N HA 0.340 5.080 4.740 0.000 0.000 0.272 210 N C -2.017 173.309 175.510 -0.308 0.000 1.118 210 N CA -0.648 52.321 53.050 -0.135 0.000 0.973 210 N CB 0.972 39.391 38.487 -0.113 0.000 1.565 210 N HN 0.791 nan 8.380 nan 0.000 0.542 211 R N 2.050 122.451 120.500 -0.164 0.000 2.634 211 R HA 0.483 4.823 4.340 0.000 0.000 0.263 211 R C -1.785 174.290 176.300 -0.376 0.000 1.060 211 R CA -0.730 55.180 56.100 -0.318 0.000 0.898 211 R CB 1.384 31.460 30.300 -0.374 0.000 1.253 211 R HN 0.588 nan 8.270 nan 0.000 0.461 212 R N 3.576 123.758 120.500 -0.531 0.000 2.561 212 R HA 0.469 4.809 4.340 0.000 0.000 0.297 212 R C -1.572 174.406 176.300 -0.535 0.000 0.969 212 R CA -0.387 55.473 56.100 -0.400 0.000 0.879 212 R CB 0.963 31.173 30.300 -0.150 0.000 1.178 212 R HN 0.334 nan 8.270 nan 0.000 0.445 213 F N 0.862 120.799 119.950 -0.021 0.000 2.507 213 F HA 0.532 5.059 4.527 0.000 0.000 0.327 213 F C 0.494 176.337 175.800 0.072 0.000 1.068 213 F CA -0.802 57.215 58.000 0.029 0.000 0.965 213 F CB 2.411 41.420 39.000 0.015 0.000 1.192 213 F HN 0.297 nan 8.300 nan 0.000 0.476 214 T N 2.293 117.027 114.554 0.301 0.000 2.921 214 T HA 0.526 4.876 4.350 0.000 0.000 0.297 214 T C -2.928 171.929 174.700 0.261 0.000 1.013 214 T CA -2.098 60.137 62.100 0.225 0.000 0.990 214 T CB 1.205 70.166 68.868 0.155 0.000 1.023 214 T HN 0.213 nan 8.240 nan 0.000 0.447 215 P HA 0.187 nan 4.420 nan 0.000 0.264 215 P C -0.643 176.792 177.300 0.225 0.000 1.183 215 P CA 0.181 63.461 63.100 0.299 0.000 0.763 215 P CB 0.293 32.071 31.700 0.131 0.000 0.807 216 E N 2.734 123.056 120.200 0.204 0.000 2.969 216 E HA 0.220 4.570 4.350 0.000 0.000 0.213 216 E C -0.121 176.499 176.600 0.032 0.000 1.107 216 E CA -0.355 56.050 56.400 0.007 0.000 1.007 216 E CB 0.179 29.782 29.700 -0.163 0.000 1.326 216 E HN 0.430 nan 8.360 nan 0.000 0.432 217 I N 2.094 122.710 120.570 0.077 0.000 2.618 217 I HA 0.201 4.371 4.170 0.000 0.000 0.284 217 I C 0.563 176.709 176.117 0.048 0.000 1.146 217 I CA 0.412 61.757 61.300 0.074 0.000 1.425 217 I CB 0.660 38.700 38.000 0.067 0.000 1.383 217 I HN 0.420 nan 8.210 nan 0.000 0.562 218 A N 4.948 127.800 122.820 0.053 0.000 2.573 218 A HA 0.848 5.168 4.320 0.000 0.000 0.310 218 A C -1.622 175.990 177.584 0.047 0.000 1.142 218 A CA -0.414 51.647 52.037 0.040 0.000 0.620 218 A CB 0.729 19.744 19.000 0.025 0.000 1.382 218 A HN 0.721 nan 8.150 nan 0.000 0.545 219 A N 0.359 123.201 122.820 0.037 0.000 2.273 219 A HA 0.756 5.076 4.320 0.000 0.000 0.315 219 A C -0.188 177.416 177.584 0.033 0.000 1.256 219 A CA -0.445 51.615 52.037 0.038 0.000 0.851 219 A CB 0.362 19.381 19.000 0.031 0.000 1.172 219 A HN 0.702 nan 8.150 nan 0.000 0.508 220 R N 2.605 123.128 120.500 0.038 0.000 2.744 220 R HA 0.550 4.890 4.340 0.000 0.000 0.279 220 R C -2.904 173.413 176.300 0.028 0.000 0.977 220 R CA -1.879 54.239 56.100 0.029 0.000 0.906 220 R CB 1.085 31.402 30.300 0.029 0.000 1.197 220 R HN 0.411 nan 8.270 nan 0.000 0.463 221 P HA -0.084 nan 4.420 nan 0.000 0.270 221 P C -0.812 176.498 177.300 0.018 0.000 1.216 221 P CA 0.077 63.188 63.100 0.018 0.000 0.788 221 P CB 0.525 32.233 31.700 0.013 0.000 0.883 222 K N 0.637 121.049 120.400 0.020 0.000 2.234 222 K HA 0.404 4.724 4.320 0.000 0.000 0.282 222 K C -1.014 175.591 176.600 0.010 0.000 1.039 222 K CA -0.528 55.771 56.287 0.020 0.000 0.928 222 K CB 0.818 33.336 32.500 0.030 0.000 1.039 222 K HN 0.129 nan 8.250 nan 0.000 0.470 223 V N 4.769 124.681 119.914 -0.003 0.000 2.443 223 V HA 0.281 4.401 4.120 0.000 0.000 0.293 223 V C 0.186 176.276 176.094 -0.007 0.000 1.021 223 V CA -0.807 61.485 62.300 -0.014 0.000 0.848 223 V CB 1.147 32.946 31.823 -0.040 0.000 0.998 223 V HN 0.866 nan 8.190 nan 0.000 0.424 224 R N 2.654 123.162 120.500 0.013 0.000 3.525 224 R HA -0.188 4.152 4.340 0.000 0.000 0.276 224 R C -0.084 176.248 176.300 0.054 0.000 1.116 224 R CA 0.785 56.905 56.100 0.034 0.000 0.745 224 R CB -1.255 29.068 30.300 0.038 0.000 1.185 224 R HN 0.998 nan 8.270 nan 0.000 0.454 225 D N 0.279 120.707 120.400 0.047 0.000 2.848 225 D HA -0.141 4.499 4.640 0.000 0.000 0.245 225 D C -0.913 175.439 176.300 0.086 0.000 1.122 225 D CA 1.493 55.530 54.000 0.061 0.000 0.769 225 D CB -0.096 40.743 40.800 0.066 0.000 1.025 225 D HN 0.287 nan 8.370 nan 0.000 0.423 226 Q N -0.805 119.034 119.800 0.065 0.000 2.364 226 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 226 Q C -0.111 175.918 176.000 0.048 0.000 0.956 226 Q CA -0.040 55.813 55.803 0.084 0.000 0.924 226 Q CB 1.576 30.336 28.738 0.037 0.000 1.413 226 Q HN 0.140 nan 8.270 nan 0.000 0.418 227 A N 1.068 123.942 122.820 0.089 0.000 2.390 227 A HA 0.486 4.806 4.320 0.000 0.000 0.232 227 A C 0.792 178.439 177.584 0.105 0.000 1.233 227 A CA 0.708 52.790 52.037 0.075 0.000 0.907 227 A CB 0.429 19.475 19.000 0.077 0.000 0.967 227 A HN 0.549 nan 8.150 nan 0.000 0.512 228 G N -0.466 108.432 108.800 0.164 0.000 2.522 228 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 228 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 228 G C -0.219 174.759 174.900 0.131 0.000 1.210 228 G CA -0.536 44.731 45.100 0.278 0.000 0.960 228 G HN 0.184 nan 8.290 nan 0.000 0.497 229 R N -0.987 119.677 120.500 0.272 0.000 2.869 229 R HA 0.652 4.992 4.340 0.000 0.000 0.263 229 R C -1.203 175.287 176.300 0.317 0.000 1.066 229 R CA -0.963 55.217 56.100 0.132 0.000 0.960 229 R CB 2.060 32.453 30.300 0.156 0.000 1.221 229 R HN 0.568 nan 8.270 nan 0.000 0.474 230 M N 1.722 121.405 119.600 0.138 0.000 2.265 230 M HA 0.321 4.801 4.480 0.000 0.000 0.262 230 M C -1.854 174.242 176.300 -0.340 0.000 1.026 230 M CA -0.515 54.751 55.300 -0.056 0.000 0.987 230 M CB 1.701 34.302 32.600 0.002 0.000 1.937 230 M HN 0.372 nan 8.290 nan 0.000 0.481 231 N N 3.722 122.221 118.700 -0.334 0.000 2.438 231 N HA 0.414 5.154 4.740 0.000 0.000 0.282 231 N C -1.765 173.232 175.510 -0.855 0.000 1.037 231 N CA -0.015 52.772 53.050 -0.438 0.000 0.942 231 N CB 0.824 39.204 38.487 -0.177 0.000 1.136 231 N HN 0.432 nan 8.380 nan 0.000 0.481 232 Y N 1.424 121.264 120.300 -0.766 0.000 2.334 232 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 232 Y C -0.175 175.012 175.900 -1.188 0.000 1.130 232 Y CA -0.472 57.060 58.100 -0.946 0.000 1.163 232 Y CB 0.809 38.512 38.460 -1.261 0.000 1.207 232 Y HN 0.404 nan 8.280 nan 0.000 0.471 233 Y N 0.918 120.768 120.300 -0.749 0.000 2.634 233 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 233 Y C -0.621 174.848 175.900 -0.719 0.000 1.058 233 Y CA -1.701 55.899 58.100 -0.833 0.000 1.081 233 Y CB 2.123 39.734 38.460 -1.415 0.000 1.295 233 Y HN 0.711 nan 8.280 nan 0.000 0.487 234 W N -0.641 120.431 121.300 -0.381 0.000 3.005 234 W HA 0.698 5.358 4.660 0.000 0.000 0.343 234 W C -2.067 174.524 176.519 0.120 0.000 1.243 234 W CA -0.966 56.323 57.345 -0.093 0.000 1.186 234 W CB 1.451 30.971 29.460 0.099 0.000 1.453 234 W HN 0.667 nan 8.180 nan 0.000 0.575 235 T N 0.913 115.727 114.554 0.433 0.000 2.907 235 T HA 0.423 4.773 4.350 0.000 0.000 0.344 235 T C -1.926 173.040 174.700 0.443 0.000 1.675 235 T CA -0.650 61.619 62.100 0.282 0.000 1.076 235 T CB 1.067 70.015 68.868 0.133 0.000 1.483 235 T HN 0.498 nan 8.240 nan 0.000 0.487 236 L N 3.976 125.439 121.223 0.402 0.000 2.255 236 L HA 0.528 4.868 4.340 0.000 0.000 0.289 236 L C -0.317 176.708 176.870 0.258 0.000 1.046 236 L CA -0.976 54.069 54.840 0.341 0.000 0.816 236 L CB 1.125 43.382 42.059 0.331 0.000 1.197 236 L HN 0.471 nan 8.230 nan 0.000 0.427 237 L N 4.535 125.908 121.223 0.249 0.000 2.313 237 L HA 0.232 4.572 4.340 0.000 0.000 0.282 237 L C 0.416 177.402 176.870 0.193 0.000 1.092 237 L CA 0.245 55.215 54.840 0.217 0.000 0.831 237 L CB 0.570 42.780 42.059 0.252 0.000 1.159 237 L HN 0.496 nan 8.230 nan 0.000 0.442 238 E N 5.882 126.175 120.200 0.154 0.000 2.392 238 E HA 0.163 4.513 4.350 0.000 0.000 0.259 238 E C -2.228 174.437 176.600 0.107 0.000 1.108 238 E CA -1.679 54.796 56.400 0.125 0.000 0.916 238 E CB 0.102 29.863 29.700 0.102 0.000 0.989 238 E HN 0.482 nan 8.360 nan 0.000 0.432 239 P HA -0.024 nan 4.420 nan 0.000 0.265 239 P C 0.414 177.739 177.300 0.041 0.000 1.222 239 P CA 1.070 64.210 63.100 0.067 0.000 0.767 239 P CB 0.449 32.186 31.700 0.061 0.000 0.801 240 G N 2.903 111.715 108.800 0.020 0.000 2.475 240 G HA2 -0.232 3.728 3.960 0.000 0.000 0.209 240 G HA3 -0.232 3.728 3.960 0.000 0.000 0.209 240 G C 0.416 175.312 174.900 -0.006 0.000 1.127 240 G CA 0.018 45.117 45.100 -0.002 0.000 0.681 240 G HN 0.599 nan 8.290 nan 0.000 0.517 241 D N 1.501 121.914 120.400 0.022 0.000 2.341 241 D HA 0.475 5.115 4.640 0.000 0.000 0.235 241 D C 0.204 176.512 176.300 0.013 0.000 1.265 241 D CA 1.365 55.382 54.000 0.029 0.000 0.888 241 D CB 0.490 41.326 40.800 0.060 0.000 1.192 241 D HN 0.277 nan 8.370 nan 0.000 0.462 242 T N 1.825 116.394 114.554 0.024 0.000 2.881 242 T HA 0.413 4.763 4.350 0.000 0.000 0.290 242 T C -0.253 174.489 174.700 0.070 0.000 1.000 242 T CA -0.586 61.531 62.100 0.027 0.000 0.978 242 T CB 0.794 69.666 68.868 0.007 0.000 0.997 242 T HN 0.354 nan 8.240 nan 0.000 0.443 243 I N 2.493 123.143 120.570 0.133 0.000 2.437 243 I HA 0.591 4.761 4.170 0.000 0.000 0.298 243 I C -0.761 175.439 176.117 0.139 0.000 0.984 243 I CA -0.192 61.164 61.300 0.094 0.000 1.214 243 I CB 1.231 39.313 38.000 0.136 0.000 1.365 243 I HN 0.538 nan 8.210 nan 0.000 0.469 244 T N 7.169 121.717 114.554 -0.009 0.000 2.965 244 T HA 0.423 4.773 4.350 0.000 0.000 0.306 244 T C -0.726 173.930 174.700 -0.075 0.000 0.991 244 T CA -0.227 61.910 62.100 0.062 0.000 1.001 244 T CB 0.337 69.225 68.868 0.033 0.000 0.984 244 T HN 0.212 nan 8.240 nan 0.000 0.446 245 F N 2.056 121.987 119.950 -0.032 0.000 2.375 245 F HA 0.553 5.080 4.527 0.000 0.000 0.333 245 F C 1.000 176.759 175.800 -0.067 0.000 1.104 245 F CA -0.911 57.027 58.000 -0.103 0.000 1.149 245 F CB 0.943 39.904 39.000 -0.065 0.000 1.190 245 F HN 0.461 nan 8.300 nan 0.000 0.533 246 E N 1.758 121.979 120.200 0.036 0.000 2.378 246 E HA 0.631 4.981 4.350 0.000 0.000 0.282 246 E C -1.727 174.789 176.600 -0.139 0.000 0.910 246 E CA -0.334 56.061 56.400 -0.009 0.000 0.816 246 E CB 1.092 30.769 29.700 -0.037 0.000 1.359 246 E HN 0.762 nan 8.360 nan 0.000 0.397 247 A N 1.824 124.630 122.820 -0.024 0.000 2.486 247 A HA 0.755 5.075 4.320 0.000 0.000 0.289 247 A C 0.009 177.701 177.584 0.180 0.000 1.176 247 A CA -0.391 51.615 52.037 -0.052 0.000 0.757 247 A CB 1.813 20.791 19.000 -0.037 0.000 1.337 247 A HN 0.501 nan 8.150 nan 0.000 0.423 248 T N -2.754 111.911 114.554 0.186 0.000 3.516 248 T HA 0.580 4.930 4.350 0.000 0.000 0.300 248 T C 0.307 174.794 174.700 -0.356 0.000 0.995 248 T CA 0.439 62.671 62.100 0.220 0.000 0.982 248 T CB -0.403 68.642 68.868 0.295 0.000 1.199 248 T HN 2.554 nan 8.240 nan 0.000 0.481 249 G N 1.413 109.875 108.800 -0.563 0.000 2.453 249 G HA2 0.247 4.207 3.960 0.000 0.000 0.665 249 G HA3 0.247 4.207 3.960 0.000 0.000 0.665 249 G C -0.121 174.232 174.900 -0.912 0.000 1.411 249 G CA -0.292 44.185 45.100 -1.037 0.000 0.889 249 G HN 0.343 nan 8.290 nan 0.000 0.651 250 N N -2.455 115.249 118.700 -1.660 0.000 2.984 250 N HA -0.183 4.557 4.740 0.000 0.000 0.227 250 N C 0.474 175.744 175.510 -0.400 0.000 0.903 250 N CA 1.240 53.662 53.050 -1.046 0.000 0.995 250 N CB -0.759 37.333 38.487 -0.659 0.000 1.065 250 N HN 1.410 nan 8.380 nan 0.000 0.585 251 L N 3.131 124.200 121.223 -0.256 0.000 2.312 251 L HA 0.348 4.688 4.340 0.000 0.000 0.287 251 L C 0.056 176.872 176.870 -0.090 0.000 1.091 251 L CA -0.241 54.527 54.840 -0.120 0.000 0.846 251 L CB 0.141 42.152 42.059 -0.080 0.000 1.219 251 L HN -0.011 nan 8.230 nan 0.000 0.439 252 I N 5.745 126.259 120.570 -0.093 0.000 2.406 252 I HA 0.216 4.386 4.170 0.000 0.000 0.293 252 I C 0.959 177.081 176.117 0.009 0.000 1.101 252 I CA 0.005 61.257 61.300 -0.080 0.000 1.334 252 I CB -0.225 37.712 38.000 -0.104 0.000 1.421 252 I HN 0.738 nan 8.210 nan 0.000 0.513 253 A N 9.766 132.534 122.820 -0.087 0.000 2.351 253 A HA 0.583 4.903 4.320 0.000 0.000 0.257 253 A C -2.311 175.288 177.584 0.026 0.000 1.087 253 A CA -1.241 50.715 52.037 -0.135 0.000 0.798 253 A CB -0.148 18.605 19.000 -0.412 0.000 1.033 253 A HN 0.455 nan 8.150 nan 0.000 0.488 254 P HA 0.038 nan 4.420 nan 0.000 0.271 254 P C -0.255 177.138 177.300 0.154 0.000 1.233 254 P CA 0.037 63.145 63.100 0.012 0.000 0.764 254 P CB 0.451 31.994 31.700 -0.260 0.000 0.825 255 W N 4.980 126.253 121.300 -0.045 0.000 2.798 255 W HA 0.227 4.887 4.660 0.000 0.000 0.260 255 W C -0.652 175.607 176.519 -0.433 0.000 1.165 255 W CA 0.801 58.103 57.345 -0.072 0.000 1.501 255 W CB -0.147 29.393 29.460 0.132 0.000 1.023 255 W HN 0.220 nan 8.180 nan 0.000 0.615 256 Y N 0.197 120.332 120.300 -0.275 0.000 2.462 256 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 256 Y C 0.369 175.738 175.900 -0.884 0.000 0.976 256 Y CA -0.859 56.843 58.100 -0.664 0.000 1.044 256 Y CB 1.510 39.518 38.460 -0.754 0.000 1.230 256 Y HN -0.094 nan 8.280 nan 0.000 0.455 257 A N 2.034 124.156 122.820 -1.164 0.000 2.486 257 A HA 0.940 5.260 4.320 0.000 0.000 0.289 257 A C -2.019 174.752 177.584 -1.355 0.000 1.176 257 A CA -0.692 50.662 52.037 -1.138 0.000 0.757 257 A CB 1.117 19.532 19.000 -0.976 0.000 1.337 257 A HN 0.502 nan 8.150 nan 0.000 0.423 258 F N -0.585 119.123 119.950 -0.405 0.000 2.556 258 F HA 0.672 5.199 4.527 0.000 0.000 0.314 258 F C 0.470 176.292 175.800 0.038 0.000 1.106 258 F CA -0.781 57.054 58.000 -0.275 0.000 0.911 258 F CB 2.107 40.845 39.000 -0.437 0.000 1.190 258 F HN 0.658 nan 8.300 nan 0.000 0.448 259 A N 4.407 127.428 122.820 0.334 0.000 2.252 259 A HA 0.747 5.067 4.320 0.000 0.000 0.309 259 A C -0.682 177.103 177.584 0.336 0.000 1.285 259 A CA -0.520 51.714 52.037 0.328 0.000 0.900 259 A CB 0.052 19.225 19.000 0.287 0.000 1.157 259 A HN 0.800 nan 8.150 nan 0.000 0.536 260 L N 2.835 124.235 121.223 0.295 0.000 2.334 260 L HA 0.349 4.689 4.340 0.000 0.000 0.277 260 L C -0.128 176.846 176.870 0.175 0.000 1.075 260 L CA -0.692 54.311 54.840 0.272 0.000 0.804 260 L CB 0.916 43.117 42.059 0.236 0.000 1.174 260 L HN 0.602 nan 8.230 nan 0.000 0.438 261 N N 3.094 121.869 118.700 0.125 0.000 2.469 261 N HA 0.249 4.989 4.740 0.000 0.000 0.253 261 N C -0.734 174.786 175.510 0.017 0.000 0.970 261 N CA -0.681 52.399 53.050 0.049 0.000 0.940 261 N CB 1.579 40.063 38.487 -0.005 0.000 1.128 261 N HN 0.353 nan 8.380 nan 0.000 0.503 262 R N 1.178 121.698 120.500 0.032 0.000 2.296 262 R HA 0.368 4.708 4.340 0.000 0.000 0.323 262 R C 0.611 176.909 176.300 -0.002 0.000 1.067 262 R CA -0.297 55.817 56.100 0.025 0.000 0.946 262 R CB 0.402 30.727 30.300 0.041 0.000 0.991 262 R HN 0.547 nan 8.270 nan 0.000 0.448 263 G N 0.377 109.166 108.800 -0.017 0.000 2.537 263 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 263 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 263 G C -0.667 174.228 174.900 -0.008 0.000 1.237 263 G CA -0.426 44.656 45.100 -0.029 0.000 0.968 263 G HN 0.534 nan 8.290 nan 0.000 0.481 264 S N -1.550 114.145 115.700 -0.008 0.000 2.704 264 S HA 0.680 5.150 4.470 0.000 0.000 0.305 264 S C 0.931 175.532 174.600 0.001 0.000 1.107 264 S CA 0.321 58.521 58.200 0.001 0.000 0.993 264 S CB 1.512 64.712 63.200 0.001 0.000 1.110 264 S HN 2.510 nan 8.310 nan 0.000 0.534 265 G N -0.114 108.687 108.800 0.002 0.000 2.198 265 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 265 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 265 G C 0.087 174.992 174.900 0.009 0.000 1.025 265 G CA 0.464 45.562 45.100 -0.003 0.000 0.769 265 G HN 1.184 nan 8.290 nan 0.000 0.507 266 S N -1.389 114.329 115.700 0.029 0.000 2.766 266 S HA 1.008 5.478 4.470 0.000 0.000 0.307 266 S C 0.386 175.019 174.600 0.055 0.000 1.121 266 S CA 0.725 58.969 58.200 0.074 0.000 0.980 266 S CB 2.035 65.305 63.200 0.117 0.000 1.159 266 S HN 2.041 nan 8.310 nan 0.000 0.546 267 G N 0.130 108.981 108.800 0.085 0.000 2.322 267 G HA2 0.376 4.336 3.960 0.000 0.000 0.295 267 G HA3 0.376 4.336 3.960 0.000 0.000 0.295 267 G C -1.970 172.938 174.900 0.012 0.000 1.369 267 G CA -0.814 44.298 45.100 0.021 0.000 0.821 267 G HN 0.740 nan 8.290 nan 0.000 0.536 268 I N 0.933 121.474 120.570 -0.049 0.000 2.392 268 I HA 0.660 4.830 4.170 0.000 0.000 0.295 268 I C 0.274 176.338 176.117 -0.088 0.000 0.985 268 I CA -0.887 60.364 61.300 -0.081 0.000 1.221 268 I CB 1.645 39.570 38.000 -0.125 0.000 1.366 268 I HN 0.670 nan 8.210 nan 0.000 0.467 269 I N 1.123 121.645 120.570 -0.081 0.000 2.994 269 I HA 0.580 4.750 4.170 0.000 0.000 0.306 269 I C -0.972 175.086 176.117 -0.099 0.000 1.195 269 I CA -0.448 60.787 61.300 -0.109 0.000 1.001 269 I CB 2.636 40.546 38.000 -0.149 0.000 1.244 269 I HN 0.287 nan 8.210 nan 0.000 0.437 270 T N 2.869 117.359 114.554 -0.108 0.000 2.772 270 T HA 0.594 4.945 4.350 0.000 0.000 0.288 270 T C -0.547 174.102 174.700 -0.086 0.000 0.994 270 T CA -0.473 61.576 62.100 -0.085 0.000 0.951 270 T CB 0.897 69.724 68.868 -0.068 0.000 0.933 270 T HN 0.709 nan 8.240 nan 0.000 0.447 271 S N 1.831 117.493 115.700 -0.064 0.000 2.537 271 S HA 0.394 4.864 4.470 0.000 0.000 0.271 271 S C -1.223 173.363 174.600 -0.024 0.000 1.148 271 S CA -0.739 57.432 58.200 -0.048 0.000 0.868 271 S CB 1.463 64.624 63.200 -0.066 0.000 1.115 271 S HN 0.542 nan 8.310 nan 0.000 0.461 272 D N 2.087 122.485 120.400 -0.003 0.000 2.501 272 D HA 0.333 4.973 4.640 0.000 0.000 0.226 272 D C 0.337 176.643 176.300 0.010 0.000 1.198 272 D CA 0.045 54.046 54.000 0.001 0.000 0.830 272 D CB 0.934 41.738 40.800 0.007 0.000 1.014 272 D HN 0.605 nan 8.370 nan 0.000 0.496 273 A N 2.341 125.167 122.820 0.010 0.000 2.354 273 A HA 0.456 4.776 4.320 0.000 0.000 0.269 273 A C -2.149 175.443 177.584 0.014 0.000 1.109 273 A CA -1.070 50.974 52.037 0.012 0.000 0.800 273 A CB 0.281 19.287 19.000 0.010 0.000 1.045 273 A HN -0.081 nan 8.150 nan 0.000 0.489 274 P HA 0.144 nan 4.420 nan 0.000 0.268 274 P C -0.469 176.893 177.300 0.104 0.000 1.204 274 P CA 0.117 63.260 63.100 0.072 0.000 0.768 274 P CB 0.673 32.440 31.700 0.112 0.000 0.842 275 V N 4.982 124.982 119.914 0.144 0.000 2.546 275 V HA 0.246 4.366 4.120 0.000 0.000 0.284 275 V C 0.698 176.977 176.094 0.307 0.000 1.050 275 V CA -0.052 62.331 62.300 0.139 0.000 0.981 275 V CB 0.081 31.927 31.823 0.038 0.000 0.990 275 V HN 0.645 nan 8.190 nan 0.000 0.474 276 H N 1.740 120.811 119.070 0.002 0.000 2.908 276 H HA 0.301 4.857 4.556 0.000 0.000 0.350 276 H C -1.049 174.280 175.328 0.001 0.000 1.217 276 H CA -0.873 55.176 56.048 0.002 0.000 1.168 276 H CB 2.267 32.035 29.762 0.011 0.000 1.891 276 H HN 0.586 nan 8.280 nan 0.000 0.566 277 D N 1.435 121.897 120.400 0.104 0.000 2.563 277 D HA 0.199 4.839 4.640 0.000 0.000 0.222 277 D C -1.073 175.271 176.300 0.073 0.000 1.145 277 D CA 0.012 54.043 54.000 0.052 0.000 1.001 277 D CB -0.390 40.416 40.800 0.009 0.000 1.049 277 D HN 0.391 nan 8.370 nan 0.000 0.515 278 c N 3.348 121.998 118.600 0.083 0.000 2.698 278 c HA 0.714 5.284 4.570 0.000 0.000 0.309 278 c C -0.828 173.295 174.090 0.056 0.000 1.186 278 c CA -0.970 55.401 56.329 0.070 0.000 1.474 278 c CB 0.855 43.414 42.510 0.082 0.000 2.020 278 c HN 0.519 nan 8.230 nan 0.000 0.474 279 N N 2.107 120.833 118.700 0.043 0.000 2.361 279 N HA 0.766 5.506 4.740 0.000 0.000 0.302 279 N C -0.634 174.898 175.510 0.036 0.000 1.074 279 N CA 0.210 53.283 53.050 0.039 0.000 0.850 279 N CB 2.074 40.578 38.487 0.028 0.000 1.228 279 N HN 0.984 nan 8.380 nan 0.000 0.491 280 T N 0.528 115.104 114.554 0.037 0.000 2.787 280 T HA 0.404 4.754 4.350 0.000 0.000 0.297 280 T C -0.239 174.471 174.700 0.018 0.000 1.221 280 T CA -0.475 61.641 62.100 0.026 0.000 1.006 280 T CB 0.952 69.835 68.868 0.025 0.000 1.328 280 T HN 0.484 nan 8.240 nan 0.000 0.509 281 K N -0.079 120.325 120.400 0.006 0.000 2.380 281 K HA 0.301 4.621 4.320 0.000 0.000 0.198 281 K C -0.064 176.526 176.600 -0.017 0.000 1.070 281 K CA -0.030 56.255 56.287 -0.002 0.000 1.040 281 K CB 0.681 33.178 32.500 -0.004 0.000 0.903 281 K HN 0.477 nan 8.250 nan 0.000 0.549 282 c N 1.776 120.363 118.600 -0.022 0.000 2.599 282 c HA 0.424 4.994 4.570 0.000 0.000 0.354 282 c C -1.536 172.513 174.090 -0.069 0.000 1.092 282 c CA -0.527 55.774 56.329 -0.046 0.000 1.280 282 c CB 0.932 43.425 42.510 -0.028 0.000 1.829 282 c HN 0.332 nan 8.230 nan 0.000 0.454 283 Q N 3.156 122.874 119.800 -0.137 0.000 2.342 283 Q HA 0.848 5.188 4.340 0.000 0.000 0.267 283 Q C -0.202 175.640 176.000 -0.263 0.000 1.038 283 Q CA 0.085 55.769 55.803 -0.198 0.000 0.832 283 Q CB 2.070 30.620 28.738 -0.314 0.000 1.323 283 Q HN 0.973 nan 8.270 nan 0.000 0.448 284 T N -0.124 114.272 114.554 -0.263 0.000 2.864 284 T HA 0.560 4.910 4.350 0.000 0.000 0.299 284 T C -2.264 172.189 174.700 -0.412 0.000 1.166 284 T CA -1.946 59.935 62.100 -0.364 0.000 1.007 284 T CB 1.497 70.176 68.868 -0.315 0.000 1.219 284 T HN 0.410 nan 8.240 nan 0.000 0.506 285 P HA -0.048 nan 4.420 nan 0.000 0.223 285 P C 0.918 178.039 177.300 -0.298 0.000 1.144 285 P CA 1.008 63.810 63.100 -0.496 0.000 0.783 285 P CB -0.018 31.248 31.700 -0.723 0.000 0.771 286 H N -1.955 116.900 119.070 -0.358 0.000 2.562 286 H HA 0.409 4.965 4.556 0.000 0.000 0.267 286 H C 1.405 176.498 175.328 -0.391 0.000 0.959 286 H CA 1.049 56.886 56.048 -0.351 0.000 1.204 286 H CB 0.178 29.651 29.762 -0.480 0.000 1.430 286 H HN 0.082 nan 8.280 nan 0.000 0.545 287 G N -0.962 107.721 108.800 -0.194 0.000 2.356 287 G HA2 0.387 4.347 3.960 0.000 0.000 0.300 287 G HA3 0.387 4.347 3.960 0.000 0.000 0.300 287 G C -1.411 173.466 174.900 -0.038 0.000 1.331 287 G CA -0.420 44.656 45.100 -0.039 0.000 0.905 287 G HN 0.373 nan 8.290 nan 0.000 0.587 288 A N -0.599 122.239 122.820 0.030 0.000 2.316 288 A HA 0.828 5.148 4.320 0.000 0.000 0.284 288 A C 0.067 177.685 177.584 0.056 0.000 1.115 288 A CA -0.327 51.720 52.037 0.016 0.000 0.812 288 A CB 0.345 19.358 19.000 0.022 0.000 1.064 288 A HN 0.881 nan 8.150 nan 0.000 0.489 289 I N 1.096 121.686 120.570 0.033 0.000 2.530 289 I HA 0.332 4.502 4.170 0.000 0.000 0.297 289 I C -0.278 175.858 176.117 0.032 0.000 1.011 289 I CA -0.551 60.781 61.300 0.053 0.000 1.107 289 I CB 2.193 40.224 38.000 0.051 0.000 1.285 289 I HN 0.769 nan 8.210 nan 0.000 0.436 290 N N 3.651 122.372 118.700 0.035 0.000 2.690 290 N HA 0.365 5.105 4.740 0.000 0.000 0.255 290 N C -1.424 174.098 175.510 0.020 0.000 1.195 290 N CA -0.148 52.915 53.050 0.022 0.000 0.790 290 N CB 1.079 39.578 38.487 0.020 0.000 1.216 290 N HN 0.631 nan 8.380 nan 0.000 0.528 291 S N 0.972 116.682 115.700 0.016 0.000 2.638 291 S HA 0.596 5.066 4.470 0.000 0.000 0.274 291 S C -0.208 174.393 174.600 0.001 0.000 1.157 291 S CA -0.323 57.885 58.200 0.014 0.000 0.826 291 S CB 0.839 64.054 63.200 0.025 0.000 1.139 291 S HN 0.467 nan 8.310 nan 0.000 0.474 292 S N 1.377 117.074 115.700 -0.004 0.000 2.730 292 S HA 0.417 4.887 4.470 0.000 0.000 0.244 292 S C 0.116 174.698 174.600 -0.030 0.000 1.022 292 S CA -0.488 57.702 58.200 -0.018 0.000 1.014 292 S CB -0.485 62.707 63.200 -0.014 0.000 0.963 292 S HN 0.564 nan 8.310 nan 0.000 0.540 293 L N 2.670 123.882 121.223 -0.019 0.000 2.452 293 L HA 0.305 4.645 4.340 0.000 0.000 0.267 293 L C -0.922 175.893 176.870 -0.092 0.000 1.188 293 L CA -1.781 53.043 54.840 -0.026 0.000 0.821 293 L CB 0.500 42.572 42.059 0.022 0.000 1.102 293 L HN 0.044 nan 8.230 nan 0.000 0.470 294 P HA -0.060 nan 4.420 nan 0.000 0.222 294 P C -0.148 176.732 177.300 -0.701 0.000 1.153 294 P CA 1.217 64.017 63.100 -0.500 0.000 0.798 294 P CB 0.268 31.558 31.700 -0.685 0.000 0.796 295 F N -0.251 119.700 119.950 0.002 0.000 2.620 295 F HA 0.531 5.058 4.527 0.000 0.000 0.320 295 F C 0.108 175.915 175.800 0.011 0.000 1.069 295 F CA -1.005 56.993 58.000 -0.002 0.000 0.953 295 F CB 1.573 40.556 39.000 -0.028 0.000 1.322 295 F HN -0.265 nan 8.300 nan 0.000 0.479 296 Q N 0.214 120.156 119.800 0.236 0.000 2.435 296 Q HA 0.423 4.763 4.340 0.000 0.000 0.282 296 Q C -1.473 174.610 176.000 0.139 0.000 1.020 296 Q CA -0.939 54.968 55.803 0.173 0.000 0.820 296 Q CB 1.797 30.638 28.738 0.172 0.000 1.436 296 Q HN 0.507 nan 8.270 nan 0.000 0.395 297 N N 1.650 120.431 118.700 0.136 0.000 2.497 297 N HA 0.249 4.989 4.740 0.000 0.000 0.284 297 N C -0.528 175.165 175.510 0.304 0.000 1.459 297 N CA -0.260 52.852 53.050 0.104 0.000 0.899 297 N CB 0.045 38.524 38.487 -0.013 0.000 1.316 297 N HN 0.774 nan 8.380 nan 0.000 0.500 298 I N -0.860 119.925 120.570 0.358 0.000 2.556 298 I HA 0.099 4.269 4.170 0.000 0.000 0.251 298 I C 0.166 176.456 176.117 0.289 0.000 1.105 298 I CA 0.630 62.113 61.300 0.306 0.000 1.436 298 I CB 0.017 38.151 38.000 0.224 0.000 1.139 298 I HN 0.263 nan 8.210 nan 0.000 0.438 299 H N 0.151 119.227 119.070 0.010 0.000 3.140 299 H HA 0.138 4.694 4.556 0.000 0.000 0.336 299 H C -2.332 172.529 175.328 -0.779 0.000 1.142 299 H CA -0.924 54.871 56.048 -0.420 0.000 1.308 299 H CB 2.495 32.011 29.762 -0.409 0.000 1.970 299 H HN -0.243 nan 8.280 nan 0.000 0.521 300 P HA -0.062 nan 4.420 nan 0.000 0.219 300 P C 0.396 177.582 177.300 -0.190 0.000 1.150 300 P CA 0.346 62.966 63.100 -0.800 0.000 0.814 300 P CB 0.758 32.011 31.700 -0.744 0.000 0.787 301 V N 0.938 120.910 119.914 0.097 0.000 2.508 301 V HA 0.199 4.319 4.120 0.000 0.000 0.281 301 V C 0.605 176.600 176.094 -0.165 0.000 1.041 301 V CA 0.822 63.086 62.300 -0.061 0.000 1.016 301 V CB 0.516 32.253 31.823 -0.143 0.000 0.984 301 V HN 0.074 nan 8.190 nan 0.000 0.478 302 T N 6.051 120.516 114.554 -0.149 0.000 2.916 302 T HA 0.694 5.044 4.350 0.000 0.000 0.305 302 T C -0.805 173.794 174.700 -0.167 0.000 1.119 302 T CA -0.335 61.673 62.100 -0.153 0.000 1.008 302 T CB 1.468 70.287 68.868 -0.082 0.000 1.129 302 T HN 0.422 nan 8.240 nan 0.000 0.480 303 I N 2.316 122.766 120.570 -0.199 0.000 2.512 303 I HA 0.610 4.780 4.170 0.000 0.000 0.287 303 I C 0.601 176.632 176.117 -0.143 0.000 1.069 303 I CA -0.342 60.839 61.300 -0.198 0.000 1.056 303 I CB 1.597 39.386 38.000 -0.351 0.000 1.229 303 I HN 0.957 nan 8.210 nan 0.000 0.429 304 G N 5.818 114.567 108.800 -0.085 0.000 2.460 304 G HA2 -0.099 3.862 3.960 0.000 0.000 0.207 304 G HA3 -0.099 3.862 3.960 0.000 0.000 0.207 304 G C -0.923 173.953 174.900 -0.041 0.000 1.170 304 G CA -0.678 44.390 45.100 -0.053 0.000 1.151 304 G HN 0.582 nan 8.290 nan 0.000 0.575 305 E N 0.256 120.436 120.200 -0.033 0.000 2.207 305 E HA 0.541 4.891 4.350 0.000 0.000 0.250 305 E C -0.628 175.956 176.600 -0.026 0.000 0.890 305 E CA -0.514 55.870 56.400 -0.027 0.000 0.749 305 E CB 1.316 31.002 29.700 -0.023 0.000 1.193 305 E HN 0.657 nan 8.360 nan 0.000 0.423 306 c N 2.501 121.087 118.600 -0.023 0.000 2.871 306 c HA 0.623 5.193 4.570 0.000 0.000 0.351 306 c C -1.991 172.093 174.090 -0.010 0.000 1.338 306 c CA -1.427 54.894 56.329 -0.013 0.000 1.686 306 c CB 0.816 43.322 42.510 -0.006 0.000 2.135 306 c HN 0.587 nan 8.230 nan 0.000 0.476 307 P HA 0.349 nan 4.420 nan 0.000 0.276 307 P C -1.142 176.182 177.300 0.040 0.000 1.261 307 P CA -0.463 62.629 63.100 -0.013 0.000 0.800 307 P CB 0.429 32.138 31.700 0.015 0.000 1.066 308 K N 1.056 121.474 120.400 0.029 0.000 2.339 308 K HA 0.127 4.447 4.320 0.000 0.000 0.286 308 K C -0.895 175.855 176.600 0.250 0.000 1.050 308 K CA -0.212 56.161 56.287 0.143 0.000 0.956 308 K CB -0.656 31.944 32.500 0.167 0.000 0.990 308 K HN 0.286 nan 8.250 nan 0.000 0.475 309 Y N 3.815 124.177 120.300 0.103 0.000 2.497 309 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 309 Y C -0.534 175.416 175.900 0.085 0.000 1.199 309 Y CA 0.274 58.425 58.100 0.084 0.000 1.425 309 Y CB 0.563 39.046 38.460 0.039 0.000 1.291 309 Y HN 0.338 nan 8.280 nan 0.000 0.562 310 V N 7.357 126.771 119.914 -0.832 0.000 3.120 310 V HA 0.315 4.435 4.120 0.000 0.000 0.303 310 V C 0.130 175.787 176.094 -0.729 0.000 1.238 310 V CA -0.972 60.964 62.300 -0.606 0.000 1.008 310 V CB 2.399 34.026 31.823 -0.327 0.000 1.064 310 V HN 0.847 nan 8.190 nan 0.000 0.434 311 R N 1.006 121.239 120.500 -0.445 0.000 2.299 311 R HA 0.182 4.522 4.340 0.000 0.000 0.197 311 R C 0.759 176.941 176.300 -0.196 0.000 0.971 311 R CA 0.092 56.021 56.100 -0.285 0.000 1.030 311 R CB 0.177 30.382 30.300 -0.160 0.000 0.932 311 R HN 0.655 nan 8.270 nan 0.000 0.477 312 S N 0.028 115.598 115.700 -0.217 0.000 2.559 312 S HA -0.041 4.429 4.470 0.000 0.000 0.282 312 S C 1.091 175.625 174.600 -0.111 0.000 1.336 312 S CA 0.124 58.226 58.200 -0.163 0.000 1.037 312 S CB 1.314 64.389 63.200 -0.207 0.000 0.853 312 S HN 0.162 nan 8.310 nan 0.000 0.523 313 T N 1.398 115.905 114.554 -0.079 0.000 3.034 313 T HA 0.155 4.505 4.350 0.000 0.000 0.248 313 T C 0.537 175.214 174.700 -0.038 0.000 1.040 313 T CA 0.503 62.575 62.100 -0.047 0.000 1.107 313 T CB 0.083 68.929 68.868 -0.036 0.000 0.932 313 T HN 0.548 nan 8.240 nan 0.000 0.474 314 K N 0.790 121.160 120.400 -0.050 0.000 2.501 314 K HA 0.530 4.850 4.320 0.000 0.000 0.252 314 K C -2.098 174.471 176.600 -0.052 0.000 0.934 314 K CA -0.607 55.657 56.287 -0.038 0.000 0.797 314 K CB 1.417 33.901 32.500 -0.027 0.000 1.270 314 K HN 0.032 nan 8.250 nan 0.000 0.431 315 L N 4.690 125.893 121.223 -0.033 0.000 2.489 315 L HA 0.385 4.725 4.340 0.000 0.000 0.257 315 L C -0.805 176.070 176.870 0.008 0.000 1.215 315 L CA -0.465 54.355 54.840 -0.034 0.000 0.915 315 L CB 1.441 43.467 42.059 -0.054 0.000 1.146 315 L HN 0.561 nan 8.230 nan 0.000 0.494 316 R N 2.876 123.378 120.500 0.004 0.000 2.387 316 R HA 0.592 4.932 4.340 0.000 0.000 0.314 316 R C -0.798 175.513 176.300 0.019 0.000 0.958 316 R CA -0.479 55.631 56.100 0.017 0.000 0.846 316 R CB 1.744 32.051 30.300 0.012 0.000 1.147 316 R HN 0.411 nan 8.270 nan 0.000 0.447 317 M N 4.295 123.914 119.600 0.031 0.000 2.149 317 M HA 0.418 4.898 4.480 0.000 0.000 0.342 317 M C -0.640 175.679 176.300 0.032 0.000 1.068 317 M CA -0.451 54.867 55.300 0.030 0.000 0.991 317 M CB 1.513 34.136 32.600 0.039 0.000 1.596 317 M HN 0.813 nan 8.290 nan 0.000 0.439 318 A N 3.292 126.128 122.820 0.027 0.000 2.425 318 A HA 0.438 4.758 4.320 0.000 0.000 0.242 318 A C 0.753 178.359 177.584 0.036 0.000 1.077 318 A CA 0.355 52.412 52.037 0.034 0.000 0.781 318 A CB 0.069 19.083 19.000 0.024 0.000 1.020 318 A HN 0.995 nan 8.150 nan 0.000 0.494 319 T N -0.535 114.050 114.554 0.051 0.000 3.177 319 T HA 0.369 4.720 4.350 0.000 0.000 0.262 319 T C 1.148 175.862 174.700 0.023 0.000 0.959 319 T CA 0.650 62.771 62.100 0.035 0.000 0.996 319 T CB -0.664 68.231 68.868 0.045 0.000 1.185 319 T HN 1.108 nan 8.240 nan 0.000 0.486 320 G N 2.284 111.131 108.800 0.078 0.000 2.504 320 G HA2 0.648 4.608 3.960 0.000 0.000 0.257 320 G HA3 0.648 4.608 3.960 0.000 0.000 0.257 320 G C -0.242 174.699 174.900 0.068 0.000 1.451 320 G CA -0.671 44.477 45.100 0.081 0.000 1.059 320 G HN 0.722 nan 8.290 nan 0.000 0.550 321 L N -2.962 118.313 121.223 0.088 0.000 2.299 321 L HA 0.720 5.060 4.340 0.000 0.000 0.268 321 L C 0.619 177.505 176.870 0.027 0.000 1.012 321 L CA -1.343 53.510 54.840 0.021 0.000 0.816 321 L CB 1.200 43.237 42.059 -0.037 0.000 1.355 321 L HN 0.395 nan 8.230 nan 0.000 0.457 322 R N 1.378 121.862 120.500 -0.027 0.000 2.480 322 R HA -0.025 4.315 4.340 0.000 0.000 0.303 322 R C -0.483 175.830 176.300 0.022 0.000 0.985 322 R CA 0.101 56.194 56.100 -0.013 0.000 1.051 322 R CB -0.024 30.250 30.300 -0.044 0.000 0.935 322 R HN 0.713 nan 8.270 nan 0.000 0.410 323 N N 4.987 123.708 118.700 0.036 0.000 2.415 323 N HA 0.128 4.868 4.740 0.000 0.000 0.246 323 N C -1.023 174.511 175.510 0.039 0.000 1.078 323 N CA -0.166 52.908 53.050 0.041 0.000 0.942 323 N CB 0.465 38.965 38.487 0.022 0.000 1.140 323 N HN 0.496 nan 8.380 nan 0.000 0.501 324 I N 5.776 126.390 120.570 0.073 0.000 2.503 324 I HA 0.258 4.428 4.170 0.000 0.000 0.277 324 I C -1.399 174.733 176.117 0.024 0.000 1.078 324 I CA -1.788 59.550 61.300 0.064 0.000 1.184 324 I CB 1.480 39.554 38.000 0.123 0.000 1.353 324 I HN 0.464 nan 8.210 nan 0.000 0.490 325 P HA -0.177 nan 4.420 nan 0.000 0.215 325 P C 1.169 178.453 177.300 -0.027 0.000 1.157 325 P CA 1.122 64.205 63.100 -0.027 0.000 0.868 325 P CB 0.216 31.903 31.700 -0.022 0.000 0.788 326 A N -1.448 121.364 122.820 -0.014 0.000 2.750 326 A HA -0.303 4.017 4.320 0.000 0.000 0.298 326 A C 0.694 178.265 177.584 -0.022 0.000 1.500 326 A CA 1.163 53.191 52.037 -0.015 0.000 0.891 326 A CB -2.149 16.841 19.000 -0.017 0.000 0.972 326 A HN 0.421 nan 8.150 nan 0.000 0.531 327 R N 0.000 120.487 120.500 -0.021 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 -0.021 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535