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 3ikw_1_A DATA FIRST_RESID 3 DATA SEQUENCE TAQTKNTQTL MPLTERVNVQ ADSARINQII DGCWVAVGTN KPHAIQRDFT DATA SEQUENCE NLFDGKPSYR FELKTEDNTL EGYAKGETKG RAEFSYCYAT SDDFRGLPAD DATA SEQUENCE VYQKAQITKT VYHHGKGACP QGSSRDYEFS VYIPSSLDSN VSTIFAQWHG DATA SEQUENCE MPDRTLVQTP QGEVKKLTVD EFVELEKTTF FKKNVGHEKV ARLDKQGNPV DATA SEQUENCE KDKNGKPVYK AGKPNGWLVE QGGYPPLAFG FSGGLFYIKA NSDRKWLTDK DATA SEQUENCE DDRCNANPGK TPVMKPLTSE YKASTIAYKL PFADFPKDCW ITFRVHIDWT DATA SEQUENCE VYGKEAETIV KPGMLDVRMD YQEXGKKVSK HIVDNEKILI GRNDEDGYYF DATA SEQUENCE KFGIYRVGDS TVPVCYNLAG YSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.001 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 4 A N 1.897 124.717 122.820 -0.001 0.000 2.288 4 A HA 0.429 4.750 4.320 0.002 0.000 0.216 4 A C 0.890 178.474 177.584 -0.000 0.000 1.199 4 A CA 0.319 52.356 52.037 -0.001 0.000 0.891 4 A CB 0.305 19.305 19.000 -0.001 0.000 0.923 4 A HN 0.640 nan 8.150 nan 0.000 0.500 5 Q N 1.585 121.385 119.800 -0.000 0.000 2.293 5 Q HA 0.187 4.529 4.340 0.002 0.000 0.263 5 Q C -0.548 175.452 176.000 0.000 0.000 1.002 5 Q CA 0.351 56.154 55.803 0.000 0.000 0.910 5 Q CB 0.512 29.250 28.738 0.000 0.000 1.185 5 Q HN 0.283 nan 8.270 nan 0.000 0.401 6 T N 2.180 116.734 114.554 0.000 0.000 2.867 6 T HA -0.017 4.334 4.350 0.002 0.000 0.297 6 T C 0.350 175.050 174.700 0.001 0.000 0.989 6 T CA 0.071 62.172 62.100 0.000 0.000 1.159 6 T CB 0.327 69.194 68.868 -0.001 0.000 0.928 6 T HN 0.282 nan 8.240 nan 0.000 0.538 7 K N 4.388 124.789 120.400 0.002 0.000 2.451 7 K HA 0.002 4.323 4.320 0.002 0.000 0.280 7 K C 0.394 176.996 176.600 0.003 0.000 1.020 7 K CA -0.615 55.674 56.287 0.004 0.000 1.008 7 K CB 0.108 32.612 32.500 0.007 0.000 0.917 7 K HN 0.713 nan 8.250 nan 0.000 0.478 8 N N 2.610 121.312 118.700 0.004 0.000 2.431 8 N HA -0.013 4.729 4.740 0.002 0.000 0.265 8 N C 0.315 175.828 175.510 0.005 0.000 1.184 8 N CA 0.637 53.688 53.050 0.002 0.000 0.943 8 N CB 1.050 39.539 38.487 0.003 0.000 1.080 8 N HN 0.803 nan 8.380 nan 0.000 0.477 9 T N 0.350 114.903 114.554 -0.001 0.000 3.174 9 T HA 0.154 4.505 4.350 0.002 0.000 0.269 9 T C 1.044 175.736 174.700 -0.013 0.000 1.017 9 T CA -0.106 61.996 62.100 0.003 0.000 0.899 9 T CB 0.140 69.010 68.868 0.004 0.000 1.077 9 T HN 0.463 nan 8.240 nan 0.000 0.552 10 Q N 1.293 121.075 119.800 -0.031 0.000 2.354 10 Q HA 0.017 4.358 4.340 0.002 0.000 0.203 10 Q C 2.224 178.185 176.000 -0.066 0.000 0.933 10 Q CA 1.355 57.107 55.803 -0.086 0.000 0.901 10 Q CB 0.165 28.849 28.738 -0.089 0.000 1.007 10 Q HN 0.778 nan 8.270 nan 0.000 0.495 11 T N -2.291 112.279 114.554 0.028 0.000 3.054 11 T HA 0.190 4.542 4.350 0.002 0.000 0.259 11 T C 0.616 175.446 174.700 0.216 0.000 1.092 11 T CA 0.185 62.353 62.100 0.113 0.000 1.121 11 T CB 0.270 69.182 68.868 0.075 0.000 0.912 11 T HN -0.039 nan 8.240 nan 0.000 0.489 12 L N 0.975 122.297 121.223 0.165 0.000 2.431 12 L HA 0.609 4.951 4.340 0.002 0.000 0.266 12 L C -0.853 176.117 176.870 0.167 0.000 0.978 12 L CA -0.921 54.020 54.840 0.168 0.000 0.822 12 L CB 2.665 44.774 42.059 0.085 0.000 1.310 12 L HN 0.159 nan 8.230 nan 0.000 0.409 13 M N 4.907 124.632 119.600 0.208 0.000 2.046 13 M HA 0.484 4.965 4.480 0.002 0.000 0.309 13 M C -2.638 173.738 176.300 0.127 0.000 0.935 13 M CA -1.556 53.853 55.300 0.183 0.000 0.915 13 M CB 2.116 34.899 32.600 0.306 0.000 1.474 13 M HN 0.145 nan 8.290 nan 0.000 0.415 14 P HA 0.077 nan 4.420 nan 0.000 0.265 14 P C -1.345 175.997 177.300 0.070 0.000 1.193 14 P CA 0.278 63.410 63.100 0.054 0.000 0.765 14 P CB 0.350 32.071 31.700 0.034 0.000 0.823 15 L N 3.081 124.341 121.223 0.063 0.000 2.366 15 L HA 0.311 4.652 4.340 0.002 0.000 0.266 15 L C 1.131 178.030 176.870 0.048 0.000 1.010 15 L CA -0.224 54.665 54.840 0.082 0.000 0.879 15 L CB 1.028 43.176 42.059 0.148 0.000 1.228 15 L HN 0.383 nan 8.230 nan 0.000 0.439 16 T N -3.367 111.203 114.554 0.028 0.000 3.054 16 T HA 0.193 4.544 4.350 0.002 0.000 0.255 16 T C 0.571 175.275 174.700 0.007 0.000 1.035 16 T CA -0.383 61.722 62.100 0.008 0.000 0.941 16 T CB 0.203 69.069 68.868 -0.004 0.000 1.026 16 T HN 0.236 nan 8.240 nan 0.000 0.533 17 E N 2.394 122.598 120.200 0.007 0.000 2.360 17 E HA 0.359 4.711 4.350 0.002 0.000 0.269 17 E C -0.072 176.524 176.600 -0.006 0.000 1.022 17 E CA -0.041 56.355 56.400 -0.007 0.000 0.887 17 E CB 0.720 30.406 29.700 -0.023 0.000 0.990 17 E HN 0.298 nan 8.360 nan 0.000 0.426 18 R N 1.129 121.623 120.500 -0.009 0.000 2.686 18 R HA 0.539 4.881 4.340 0.002 0.000 0.283 18 R C -0.885 175.404 176.300 -0.018 0.000 0.978 18 R CA -0.986 55.113 56.100 -0.003 0.000 0.897 18 R CB 1.801 32.106 30.300 0.008 0.000 1.192 18 R HN 0.189 nan 8.270 nan 0.000 0.457 19 V N 2.558 122.458 119.914 -0.023 0.000 2.487 19 V HA 0.263 4.384 4.120 0.002 0.000 0.298 19 V C 0.080 176.158 176.094 -0.026 0.000 1.028 19 V CA -1.066 61.216 62.300 -0.030 0.000 0.860 19 V CB 1.999 33.789 31.823 -0.056 0.000 0.991 19 V HN 0.573 nan 8.190 nan 0.000 0.427 20 N N 3.861 122.541 118.700 -0.034 0.000 2.448 20 N HA 0.053 4.794 4.740 0.002 0.000 0.250 20 N C 1.017 176.466 175.510 -0.102 0.000 1.136 20 N CA 0.007 53.019 53.050 -0.064 0.000 0.953 20 N CB 1.574 40.026 38.487 -0.059 0.000 1.251 20 N HN 0.638 nan 8.380 nan 0.000 0.502 21 V N 2.072 121.897 119.914 -0.149 0.000 2.759 21 V HA -0.166 3.955 4.120 0.002 0.000 0.256 21 V C 1.551 177.406 176.094 -0.397 0.000 1.080 21 V CA 1.273 63.465 62.300 -0.180 0.000 1.101 21 V CB -0.554 31.192 31.823 -0.129 0.000 0.698 21 V HN 0.404 nan 8.190 nan 0.000 0.477 22 Q N 1.480 120.939 119.800 -0.568 0.000 2.230 22 Q HA 0.281 4.622 4.340 0.002 0.000 0.202 22 Q C 2.119 177.999 176.000 -0.201 0.000 0.963 22 Q CA 1.896 57.358 55.803 -0.570 0.000 0.866 22 Q CB -0.403 28.045 28.738 -0.484 0.000 0.931 22 Q HN 0.770 nan 8.270 nan 0.000 0.452 23 A N -0.743 121.986 122.820 -0.150 0.000 2.382 23 A HA 0.173 4.494 4.320 0.002 0.000 0.228 23 A C -0.285 177.249 177.584 -0.084 0.000 1.217 23 A CA -0.096 51.874 52.037 -0.113 0.000 0.923 23 A CB 0.702 19.638 19.000 -0.106 0.000 0.979 23 A HN 0.061 nan 8.150 nan 0.000 0.515 24 D N -0.690 119.709 120.400 -0.003 0.000 2.859 24 D HA 0.313 4.955 4.640 0.002 0.000 0.223 24 D C -0.969 175.442 176.300 0.183 0.000 1.218 24 D CA -0.158 53.902 54.000 0.101 0.000 0.850 24 D CB 1.889 42.721 40.800 0.052 0.000 1.656 24 D HN -0.040 nan 8.370 nan 0.000 0.484 25 S N 0.346 116.214 115.700 0.280 0.000 2.576 25 S HA 0.458 4.929 4.470 0.002 0.000 0.276 25 S C 0.151 174.803 174.600 0.085 0.000 1.339 25 S CA -0.574 57.733 58.200 0.178 0.000 1.039 25 S CB 0.954 64.150 63.200 -0.006 0.000 0.902 25 S HN 0.514 nan 8.310 nan 0.000 0.516 26 A N 3.606 126.476 122.820 0.084 0.000 2.366 26 A HA 0.405 4.726 4.320 0.002 0.000 0.272 26 A C 0.383 177.955 177.584 -0.020 0.000 1.135 26 A CA -0.501 51.526 52.037 -0.016 0.000 0.804 26 A CB 0.245 19.162 19.000 -0.138 0.000 1.064 26 A HN 0.823 nan 8.150 nan 0.000 0.499 27 R N 1.889 122.364 120.500 -0.042 0.000 2.582 27 R HA 0.253 4.594 4.340 0.002 0.000 0.271 27 R C 0.676 176.950 176.300 -0.044 0.000 1.078 27 R CA -0.411 55.667 56.100 -0.037 0.000 1.127 27 R CB 0.527 30.807 30.300 -0.034 0.000 1.038 27 R HN 0.766 nan 8.270 nan 0.000 0.500 28 I N 1.414 121.968 120.570 -0.027 0.000 2.248 28 I HA -0.351 3.821 4.170 0.002 0.000 0.248 28 I C 1.380 177.479 176.117 -0.030 0.000 1.107 28 I CA 1.374 62.661 61.300 -0.022 0.000 1.373 28 I CB -0.218 37.777 38.000 -0.009 0.000 1.055 28 I HN 0.532 nan 8.210 nan 0.000 0.418 29 N N 0.412 119.096 118.700 -0.027 0.000 2.521 29 N HA -0.099 4.642 4.740 0.002 0.000 0.188 29 N C 1.431 176.920 175.510 -0.035 0.000 1.146 29 N CA 0.689 53.727 53.050 -0.021 0.000 0.893 29 N CB 0.026 38.506 38.487 -0.011 0.000 0.975 29 N HN 0.533 nan 8.380 nan 0.000 0.451 30 Q N -0.476 119.286 119.800 -0.063 0.000 2.384 30 Q HA 0.242 4.583 4.340 0.002 0.000 0.207 30 Q C 0.076 175.986 176.000 -0.150 0.000 0.904 30 Q CA 0.060 55.808 55.803 -0.091 0.000 0.933 30 Q CB 0.997 29.675 28.738 -0.100 0.000 1.077 30 Q HN 0.314 nan 8.270 nan 0.000 0.522 31 I N 1.543 122.017 120.570 -0.160 0.000 2.474 31 I HA 0.114 4.286 4.170 0.002 0.000 0.287 31 I C -0.190 175.854 176.117 -0.122 0.000 1.048 31 I CA -0.228 60.943 61.300 -0.216 0.000 1.383 31 I CB 0.843 38.739 38.000 -0.174 0.000 1.412 31 I HN -0.001 nan 8.210 nan 0.000 0.531 32 I N 5.808 126.290 120.570 -0.146 0.000 2.339 32 I HA 0.200 4.371 4.170 0.002 0.000 0.290 32 I C -0.159 176.000 176.117 0.070 0.000 0.994 32 I CA -0.207 61.056 61.300 -0.062 0.000 1.191 32 I CB 1.055 38.892 38.000 -0.272 0.000 1.343 32 I HN 0.620 nan 8.210 nan 0.000 0.458 33 D N 4.957 125.439 120.400 0.137 0.000 2.911 33 D HA -0.201 4.441 4.640 0.002 0.000 0.227 33 D C 1.197 177.557 176.300 0.101 0.000 1.164 33 D CA 1.559 55.668 54.000 0.182 0.000 0.782 33 D CB -1.206 39.796 40.800 0.337 0.000 1.094 33 D HN 1.124 nan 8.370 nan 0.000 0.425 34 G N -0.757 108.073 108.800 0.050 0.000 2.175 34 G HA2 -0.416 3.545 3.960 0.002 0.000 0.265 34 G HA3 -0.416 3.545 3.960 0.002 0.000 0.265 34 G C 1.099 175.991 174.900 -0.013 0.000 0.979 34 G CA 1.134 46.248 45.100 0.023 0.000 0.663 34 G HN 1.266 nan 8.290 nan 0.000 0.533 35 C N -4.607 114.653 119.300 -0.066 0.000 4.095 35 C HA 0.648 5.110 4.460 0.002 0.000 0.327 35 C C 0.438 175.254 174.990 -0.290 0.000 1.811 35 C CA -0.889 57.981 59.018 -0.246 0.000 1.785 35 C CB -0.727 26.789 27.740 -0.374 0.000 3.120 35 C HN 0.504 nan 8.230 nan 0.000 0.621 36 W N 1.325 122.571 121.300 -0.089 0.000 2.864 36 W HA 0.703 5.365 4.660 0.003 0.000 0.343 36 W C -0.314 175.870 176.519 -0.558 0.000 1.109 36 W CA -0.843 56.342 57.345 -0.267 0.000 1.192 36 W CB 1.858 30.909 29.460 -0.682 0.000 1.426 36 W HN 0.170 nan 8.180 nan 0.000 0.529 37 V N -0.177 119.604 119.914 -0.221 0.000 2.960 37 V HA 0.955 5.076 4.120 0.002 0.000 0.315 37 V C -0.405 175.618 176.094 -0.118 0.000 1.087 37 V CA -1.358 60.741 62.300 -0.334 0.000 0.982 37 V CB 1.070 32.624 31.823 -0.448 0.000 1.039 37 V HN 0.715 nan 8.190 nan 0.000 0.437 38 A N 2.477 125.262 122.820 -0.058 0.000 2.312 38 A HA 0.932 5.253 4.320 0.002 0.000 0.328 38 A C -0.157 177.498 177.584 0.118 0.000 1.158 38 A CA -0.115 52.025 52.037 0.171 0.000 0.821 38 A CB 1.359 20.497 19.000 0.231 0.000 1.170 38 A HN 2.293 nan 8.150 nan 0.000 0.490 39 V N -0.484 119.527 119.914 0.161 0.000 2.876 39 V HA 1.000 5.122 4.120 0.002 0.000 0.312 39 V C 0.263 176.418 176.094 0.102 0.000 1.085 39 V CA 0.219 62.580 62.300 0.102 0.000 0.945 39 V CB 0.841 32.721 31.823 0.095 0.000 1.017 39 V HN 2.748 nan 8.190 nan 0.000 0.428 40 G N 1.589 110.427 108.800 0.064 0.000 2.447 40 G HA2 0.120 4.081 3.960 0.002 0.000 0.220 40 G HA3 0.120 4.081 3.960 0.002 0.000 0.220 40 G C -0.083 174.833 174.900 0.027 0.000 1.261 40 G CA -0.067 45.063 45.100 0.050 0.000 1.000 40 G HN 1.823 nan 8.290 nan 0.000 0.515 41 T N 0.538 115.098 114.554 0.010 0.000 2.940 41 T HA 0.349 4.700 4.350 0.002 0.000 0.309 41 T C 1.562 176.244 174.700 -0.031 0.000 1.056 41 T CA 0.983 63.074 62.100 -0.015 0.000 1.137 41 T CB 0.105 68.956 68.868 -0.028 0.000 0.976 41 T HN 1.332 nan 8.240 nan 0.000 0.547 42 N N 3.050 121.726 118.700 -0.040 0.000 2.251 42 N HA 0.055 4.797 4.740 0.002 0.000 0.217 42 N C -0.181 175.276 175.510 -0.088 0.000 1.124 42 N CA -0.354 52.668 53.050 -0.047 0.000 0.843 42 N CB 0.084 38.557 38.487 -0.023 0.000 1.024 42 N HN 0.384 nan 8.380 nan 0.000 0.501 43 K N 1.444 121.752 120.400 -0.153 0.000 2.527 43 K HA 0.034 4.355 4.320 0.002 0.000 0.278 43 K C -1.451 174.978 176.600 -0.286 0.000 0.981 43 K CA -0.987 55.150 56.287 -0.250 0.000 1.009 43 K CB 0.476 32.697 32.500 -0.465 0.000 0.895 43 K HN 0.018 nan 8.250 nan 0.000 0.493 44 P HA -0.145 nan 4.420 nan 0.000 0.218 44 P C 0.711 177.959 177.300 -0.086 0.000 1.148 44 P CA 1.485 64.537 63.100 -0.080 0.000 0.822 44 P CB -0.015 31.688 31.700 0.005 0.000 0.784 45 H N -2.294 116.770 119.070 -0.010 0.000 2.555 45 H HA 0.357 4.913 4.556 -0.001 0.000 0.269 45 H C 1.657 176.961 175.328 -0.039 0.000 0.988 45 H CA 0.649 56.684 56.048 -0.022 0.000 1.178 45 H CB -0.903 28.847 29.762 -0.019 0.000 1.373 45 H HN -0.010 nan 8.280 nan 0.000 0.588 46 A N 1.457 124.080 122.820 -0.328 0.000 1.898 46 A HA 0.136 4.458 4.320 0.002 0.000 0.216 46 A C 0.898 178.403 177.584 -0.131 0.000 1.181 46 A CA 1.002 52.939 52.037 -0.167 0.000 0.620 46 A CB -0.074 18.819 19.000 -0.177 0.000 0.819 46 A HN 0.407 nan 8.150 nan 0.000 0.442 47 I N -0.709 119.748 120.570 -0.188 0.000 2.534 47 I HA 0.350 4.521 4.170 0.002 0.000 0.288 47 I C -1.280 174.727 176.117 -0.184 0.000 1.077 47 I CA -0.394 60.686 61.300 -0.368 0.000 1.051 47 I CB 2.038 39.809 38.000 -0.382 0.000 1.234 47 I HN 0.236 nan 8.210 nan 0.000 0.425 48 Q N 4.597 124.288 119.800 -0.181 0.000 2.359 48 Q HA 0.477 4.818 4.340 0.002 0.000 0.274 48 Q C -0.892 175.115 176.000 0.013 0.000 1.074 48 Q CA -0.991 54.798 55.803 -0.022 0.000 0.810 48 Q CB 3.517 32.251 28.738 -0.007 0.000 1.342 48 Q HN 0.493 nan 8.270 nan 0.000 0.427 49 R N 1.571 122.118 120.500 0.079 0.000 2.442 49 R HA 0.080 4.421 4.340 0.002 0.000 0.291 49 R C -0.932 175.249 176.300 -0.199 0.000 1.069 49 R CA 0.095 56.112 56.100 -0.139 0.000 1.022 49 R CB 0.571 30.835 30.300 -0.060 0.000 0.976 49 R HN 0.515 nan 8.270 nan 0.000 0.443 50 D N 4.636 124.817 120.400 -0.364 0.000 2.414 50 D HA 0.101 4.742 4.640 0.002 0.000 0.232 50 D C -0.264 175.872 176.300 -0.274 0.000 1.070 50 D CA -0.432 53.457 54.000 -0.184 0.000 0.839 50 D CB 0.588 41.315 40.800 -0.122 0.000 1.079 50 D HN 0.502 nan 8.370 nan 0.000 0.521 51 F N 1.472 121.402 119.950 -0.033 0.000 2.797 51 F HA 0.066 4.594 4.527 0.001 0.000 0.302 51 F C 2.160 177.957 175.800 -0.004 0.000 1.130 51 F CA 0.256 58.246 58.000 -0.017 0.000 1.387 51 F CB 0.605 39.601 39.000 -0.007 0.000 1.107 51 F HN 0.286 nan 8.300 nan 0.000 0.577 52 T N -1.732 112.892 114.554 0.116 0.000 3.045 52 T HA -0.019 4.333 4.350 0.002 0.000 0.239 52 T C 0.891 175.618 174.700 0.045 0.000 1.008 52 T CA 0.301 62.447 62.100 0.077 0.000 1.143 52 T CB -0.121 68.782 68.868 0.058 0.000 0.894 52 T HN -0.108 nan 8.240 nan 0.000 0.451 53 N N 2.604 121.312 118.700 0.013 0.000 2.719 53 N HA 0.224 4.965 4.740 0.002 0.000 0.243 53 N C -0.908 174.678 175.510 0.127 0.000 1.104 53 N CA -0.101 52.967 53.050 0.031 0.000 0.981 53 N CB -0.493 37.921 38.487 -0.123 0.000 1.290 53 N HN 0.348 nan 8.380 nan 0.000 0.513 54 L N 2.165 123.456 121.223 0.113 0.000 2.395 54 L HA 0.402 4.743 4.340 0.002 0.000 0.269 54 L C 0.002 176.891 176.870 0.032 0.000 1.133 54 L CA -0.755 54.115 54.840 0.050 0.000 0.812 54 L CB 0.598 42.664 42.059 0.011 0.000 1.125 54 L HN 0.300 nan 8.230 nan 0.000 0.452 55 F N 1.242 121.020 119.950 -0.286 0.000 2.449 55 F HA 0.372 4.900 4.527 0.002 0.000 0.342 55 F C 0.647 176.268 175.800 -0.299 0.000 1.127 55 F CA 0.001 57.655 58.000 -0.576 0.000 0.975 55 F CB 1.046 39.438 39.000 -1.013 0.000 1.146 55 F HN 0.796 nan 8.300 nan 0.000 0.444 56 D N 2.773 122.612 120.400 -0.934 0.000 2.708 56 D HA -0.005 4.636 4.640 0.002 0.000 0.236 56 D C 1.420 177.566 176.300 -0.256 0.000 1.146 56 D CA 1.279 54.916 54.000 -0.605 0.000 0.662 56 D CB -2.134 38.293 40.800 -0.621 0.000 1.059 56 D HN 2.277 nan 8.370 nan 0.000 0.428 57 G N -3.159 105.531 108.800 -0.183 0.000 2.189 57 G HA2 0.307 4.268 3.960 0.002 0.000 0.267 57 G HA3 0.307 4.268 3.960 0.002 0.000 0.267 57 G C 0.650 175.526 174.900 -0.039 0.000 0.975 57 G CA 2.065 47.117 45.100 -0.080 0.000 0.644 57 G HN 2.209 nan 8.290 nan 0.000 0.537 58 K N -0.015 120.358 120.400 -0.045 0.000 2.281 58 K HA 0.903 5.224 4.320 0.002 0.000 0.242 58 K C -2.780 173.775 176.600 -0.076 0.000 0.971 58 K CA -1.452 54.822 56.287 -0.022 0.000 0.834 58 K CB 0.988 33.504 32.500 0.027 0.000 1.181 58 K HN 0.089 nan 8.250 nan 0.000 0.435 59 P HA 0.076 nan 4.420 nan 0.000 0.266 59 P C -0.224 176.857 177.300 -0.366 0.000 1.195 59 P CA 0.058 62.920 63.100 -0.396 0.000 0.768 59 P CB 0.846 32.071 31.700 -0.793 0.000 0.838 60 S N 1.919 117.422 115.700 -0.328 0.000 2.768 60 S HA 0.581 5.052 4.470 0.002 0.000 0.300 60 S C -1.033 173.220 174.600 -0.579 0.000 1.122 60 S CA -0.496 57.560 58.200 -0.239 0.000 0.995 60 S CB 0.490 63.798 63.200 0.179 0.000 1.195 60 S HN 0.260 nan 8.310 nan 0.000 0.547 61 Y N 0.104 120.456 120.300 0.086 0.000 2.341 61 Y HA 0.553 5.103 4.550 0.001 0.000 0.338 61 Y C 0.484 176.311 175.900 -0.122 0.000 0.965 61 Y CA -0.735 57.305 58.100 -0.100 0.000 1.108 61 Y CB 1.393 39.729 38.460 -0.208 0.000 1.180 61 Y HN 0.642 nan 8.280 nan 0.000 0.458 62 R N 4.087 124.509 120.500 -0.129 0.000 2.255 62 R HA 0.511 4.852 4.340 0.002 0.000 0.326 62 R C -1.823 174.316 176.300 -0.270 0.000 0.986 62 R CA -0.395 55.655 56.100 -0.083 0.000 0.847 62 R CB 0.427 30.689 30.300 -0.062 0.000 1.111 62 R HN 0.593 nan 8.270 nan 0.000 0.452 63 F N 2.212 122.100 119.950 -0.104 0.000 2.443 63 F HA 0.369 4.898 4.527 0.003 0.000 0.335 63 F C 0.215 175.901 175.800 -0.190 0.000 1.104 63 F CA -0.455 57.447 58.000 -0.164 0.000 1.013 63 F CB 1.916 40.782 39.000 -0.222 0.000 1.136 63 F HN 0.474 nan 8.300 nan 0.000 0.470 64 E N 4.117 124.343 120.200 0.043 0.000 2.291 64 E HA 0.475 4.826 4.350 0.002 0.000 0.276 64 E C -2.037 174.623 176.600 0.099 0.000 0.896 64 E CA -0.557 55.861 56.400 0.030 0.000 0.774 64 E CB 1.587 31.331 29.700 0.073 0.000 1.227 64 E HN 0.625 nan 8.360 nan 0.000 0.413 65 L N 4.331 125.576 121.223 0.037 0.000 2.333 65 L HA 0.512 4.854 4.340 0.002 0.000 0.280 65 L C 0.108 177.000 176.870 0.036 0.000 1.004 65 L CA -0.861 54.022 54.840 0.072 0.000 0.820 65 L CB 1.646 43.721 42.059 0.027 0.000 1.247 65 L HN 0.451 nan 8.230 nan 0.000 0.416 66 K N 0.406 120.837 120.400 0.052 0.000 2.155 66 K HA 0.188 4.510 4.320 0.002 0.000 0.237 66 K C 0.997 177.595 176.600 -0.002 0.000 1.040 66 K CA -0.464 55.807 56.287 -0.025 0.000 0.912 66 K CB 0.927 33.367 32.500 -0.101 0.000 1.137 66 K HN 0.447 nan 8.250 nan 0.000 0.498 67 T N 1.060 115.604 114.554 -0.017 0.000 2.833 67 T HA -0.122 4.229 4.350 0.002 0.000 0.269 67 T C 1.346 176.047 174.700 0.001 0.000 1.054 67 T CA 1.563 63.657 62.100 -0.009 0.000 1.135 67 T CB -0.110 68.749 68.868 -0.015 0.000 0.869 67 T HN 0.641 nan 8.240 nan 0.000 0.466 68 E N 0.128 120.331 120.200 0.006 0.000 2.502 68 E HA -0.027 4.325 4.350 0.002 0.000 0.194 68 E C 0.527 177.143 176.600 0.027 0.000 1.062 68 E CA 0.392 56.800 56.400 0.014 0.000 0.867 68 E CB -0.120 29.589 29.700 0.014 0.000 0.888 68 E HN 0.417 nan 8.360 nan 0.000 0.510 69 D N 1.265 121.687 120.400 0.037 0.000 2.325 69 D HA 0.050 4.691 4.640 0.002 0.000 0.225 69 D C -0.422 175.887 176.300 0.015 0.000 1.096 69 D CA -0.031 53.997 54.000 0.047 0.000 0.844 69 D CB -0.168 40.687 40.800 0.091 0.000 0.925 69 D HN 0.046 nan 8.370 nan 0.000 0.513 70 N N 0.285 118.986 118.700 0.002 0.000 2.431 70 N HA 0.014 4.755 4.740 0.002 0.000 0.265 70 N C 1.144 176.647 175.510 -0.011 0.000 1.184 70 N CA 0.326 53.367 53.050 -0.015 0.000 0.943 70 N CB 1.044 39.522 38.487 -0.015 0.000 1.080 70 N HN 0.022 nan 8.380 nan 0.000 0.477 71 T N -0.993 113.550 114.554 -0.018 0.000 3.040 71 T HA 0.314 4.665 4.350 0.002 0.000 0.266 71 T C 0.443 175.138 174.700 -0.009 0.000 1.005 71 T CA -0.076 62.018 62.100 -0.009 0.000 0.906 71 T CB -0.026 68.838 68.868 -0.007 0.000 1.082 71 T HN 0.170 nan 8.240 nan 0.000 0.531 72 L N 1.377 122.588 121.223 -0.020 0.000 2.342 72 L HA 0.792 5.133 4.340 0.002 0.000 0.271 72 L C 0.426 177.297 176.870 0.002 0.000 1.008 72 L CA -1.205 53.629 54.840 -0.009 0.000 0.818 72 L CB 1.391 43.434 42.059 -0.027 0.000 1.296 72 L HN 0.241 nan 8.230 nan 0.000 0.427 73 E N 1.187 121.399 120.200 0.020 0.000 2.313 73 E HA 0.552 4.904 4.350 0.002 0.000 0.276 73 E C 0.217 176.846 176.600 0.048 0.000 1.031 73 E CA 0.068 56.484 56.400 0.026 0.000 0.857 73 E CB 1.181 30.897 29.700 0.026 0.000 1.040 73 E HN 0.789 nan 8.360 nan 0.000 0.408 74 G N -0.757 108.075 108.800 0.054 0.000 2.531 74 G HA2 0.348 4.309 3.960 0.002 0.000 0.281 74 G HA3 0.348 4.309 3.960 0.002 0.000 0.281 74 G C 0.613 175.588 174.900 0.125 0.000 1.382 74 G CA 0.356 45.519 45.100 0.104 0.000 1.045 74 G HN 0.762 nan 8.290 nan 0.000 0.533 75 Y N 0.471 120.815 120.300 0.073 0.000 2.109 75 Y HA 0.308 4.859 4.550 0.002 0.000 0.285 75 Y C 1.729 177.664 175.900 0.057 0.000 1.131 75 Y CA 1.265 59.408 58.100 0.072 0.000 1.121 75 Y CB -0.477 38.035 38.460 0.086 0.000 0.987 75 Y HN 0.495 nan 8.280 nan 0.000 0.495 76 A N 1.033 123.815 122.820 -0.063 0.000 2.316 76 A HA 0.572 4.893 4.320 0.002 0.000 0.284 76 A C -0.038 177.494 177.584 -0.087 0.000 1.115 76 A CA -0.204 51.733 52.037 -0.167 0.000 0.812 76 A CB -0.127 18.918 19.000 0.075 0.000 1.064 76 A HN 0.554 nan 8.150 nan 0.000 0.489 77 K N 0.295 120.636 120.400 -0.098 0.000 2.472 77 K HA 0.457 4.778 4.320 0.002 0.000 0.280 77 K C 1.334 177.923 176.600 -0.018 0.000 1.028 77 K CA 0.620 56.874 56.287 -0.054 0.000 1.045 77 K CB -0.642 31.828 32.500 -0.050 0.000 0.902 77 K HN 2.607 nan 8.250 nan 0.000 0.478 78 G N -0.787 108.008 108.800 -0.009 0.000 2.213 78 G HA2 0.072 4.033 3.960 0.002 0.000 0.226 78 G HA3 0.072 4.033 3.960 0.002 0.000 0.226 78 G C 0.399 175.307 174.900 0.014 0.000 0.992 78 G CA 1.015 46.117 45.100 0.003 0.000 0.632 78 G HN 1.721 nan 8.290 nan 0.000 0.511 79 E N 0.455 120.668 120.200 0.021 0.000 2.301 79 E HA 0.749 5.100 4.350 0.002 0.000 0.275 79 E C 0.411 177.030 176.600 0.030 0.000 1.030 79 E CA 0.497 56.920 56.400 0.038 0.000 0.852 79 E CB 0.976 30.718 29.700 0.071 0.000 1.060 79 E HN 1.585 nan 8.360 nan 0.000 0.401 80 T N -1.056 113.513 114.554 0.025 0.000 2.907 80 T HA 0.799 5.150 4.350 0.002 0.000 0.290 80 T C -0.344 174.355 174.700 -0.002 0.000 1.066 80 T CA -0.947 61.160 62.100 0.011 0.000 1.012 80 T CB 1.321 70.190 68.868 0.002 0.000 1.184 80 T HN 0.464 nan 8.240 nan 0.000 0.522 81 K N -0.251 120.127 120.400 -0.037 0.000 2.480 81 K HA 0.735 5.056 4.320 0.002 0.000 0.258 81 K C -0.692 175.824 176.600 -0.140 0.000 0.990 81 K CA -1.342 54.879 56.287 -0.110 0.000 0.857 81 K CB 2.571 34.959 32.500 -0.187 0.000 1.384 81 K HN 0.937 nan 8.250 nan 0.000 0.446 82 G N 0.704 109.386 108.800 -0.196 0.000 2.591 82 G HA2 0.619 4.580 3.960 0.002 0.000 0.306 82 G HA3 0.619 4.580 3.960 0.002 0.000 0.306 82 G C -1.427 173.356 174.900 -0.196 0.000 1.334 82 G CA -0.573 44.445 45.100 -0.136 0.000 0.981 82 G HN 0.452 nan 8.290 nan 0.000 0.491 83 R N 0.599 121.035 120.500 -0.106 0.000 2.564 83 R HA 0.667 5.008 4.340 0.002 0.000 0.284 83 R C -1.640 174.681 176.300 0.035 0.000 1.031 83 R CA -0.695 55.378 56.100 -0.045 0.000 0.904 83 R CB 1.962 32.248 30.300 -0.023 0.000 1.199 83 R HN 0.893 nan 8.270 nan 0.000 0.443 84 A N 4.173 127.043 122.820 0.084 0.000 2.530 84 A HA 0.470 4.791 4.320 0.002 0.000 0.279 84 A C -1.332 176.373 177.584 0.203 0.000 1.109 84 A CA -0.627 51.502 52.037 0.154 0.000 0.763 84 A CB 1.238 20.341 19.000 0.172 0.000 1.257 84 A HN 0.808 nan 8.150 nan 0.000 0.424 85 E N 1.097 121.422 120.200 0.209 0.000 2.393 85 E HA 0.618 4.970 4.350 0.002 0.000 0.273 85 E C -1.538 175.270 176.600 0.347 0.000 0.918 85 E CA -0.765 55.715 56.400 0.134 0.000 0.773 85 E CB 1.952 31.682 29.700 0.050 0.000 1.275 85 E HN 0.457 nan 8.360 nan 0.000 0.451 86 F N 0.975 120.949 119.950 0.040 0.000 2.421 86 F HA 0.380 4.907 4.527 0.001 0.000 0.337 86 F C 0.572 176.383 175.800 0.019 0.000 1.105 86 F CA -1.095 56.861 58.000 -0.074 0.000 1.049 86 F CB 1.847 40.478 39.000 -0.616 0.000 1.139 86 F HN 0.182 nan 8.300 nan 0.000 0.479 87 S N 2.654 118.611 115.700 0.428 0.000 2.451 87 S HA 0.259 4.731 4.470 0.002 0.000 0.301 87 S C 0.281 175.305 174.600 0.706 0.000 1.116 87 S CA -0.298 58.203 58.200 0.502 0.000 1.093 87 S CB 0.442 63.891 63.200 0.415 0.000 1.017 87 S HN 0.530 nan 8.310 nan 0.000 0.482 88 Y N 3.366 123.950 120.300 0.475 0.000 2.546 88 Y HA 0.287 4.838 4.550 0.002 0.000 0.287 88 Y C 0.802 176.755 175.900 0.087 0.000 1.158 88 Y CA -0.172 58.012 58.100 0.140 0.000 1.307 88 Y CB 0.124 38.543 38.460 -0.069 0.000 1.036 88 Y HN 0.696 nan 8.280 nan 0.000 0.532 89 C N 2.248 121.687 119.300 0.231 0.000 2.345 89 C HA 0.650 5.111 4.460 0.002 0.000 0.323 89 C C -1.323 173.692 174.990 0.042 0.000 1.276 89 C CA -0.507 58.472 59.018 -0.065 0.000 1.543 89 C CB -1.248 26.408 27.740 -0.141 0.000 2.211 89 C HN 0.401 nan 8.230 nan 0.000 0.493 90 Y N 2.983 123.263 120.300 -0.034 0.000 2.662 90 Y HA 0.735 5.287 4.550 0.003 0.000 0.334 90 Y C -0.572 175.343 175.900 0.025 0.000 1.185 90 Y CA -0.721 57.394 58.100 0.025 0.000 1.074 90 Y CB 0.363 38.824 38.460 0.002 0.000 1.330 90 Y HN 0.828 nan 8.280 nan 0.000 0.458 91 A N 1.120 124.094 122.820 0.258 0.000 2.294 91 A HA 0.889 5.211 4.320 0.002 0.000 0.330 91 A C -0.072 177.685 177.584 0.288 0.000 1.133 91 A CA -0.070 52.092 52.037 0.209 0.000 0.836 91 A CB 0.921 20.110 19.000 0.314 0.000 1.190 91 A HN 1.229 nan 8.150 nan 0.000 0.492 92 T N -2.302 112.370 114.554 0.196 0.000 2.927 92 T HA 0.489 4.840 4.350 0.002 0.000 0.286 92 T C 1.224 176.008 174.700 0.139 0.000 1.040 92 T CA 0.200 62.391 62.100 0.152 0.000 1.010 92 T CB 1.034 69.967 68.868 0.110 0.000 1.177 92 T HN 1.300 nan 8.240 nan 0.000 0.546 93 S N -0.297 115.425 115.700 0.038 0.000 2.399 93 S HA -0.172 4.299 4.470 0.002 0.000 0.231 93 S C 1.534 176.173 174.600 0.066 0.000 1.022 93 S CA 1.660 59.860 58.200 -0.001 0.000 0.983 93 S CB -0.997 62.138 63.200 -0.109 0.000 0.803 93 S HN 0.825 nan 8.310 nan 0.000 0.480 94 D N 1.890 122.310 120.400 0.033 0.000 2.190 94 D HA -0.142 4.499 4.640 0.002 0.000 0.200 94 D C 1.276 177.571 176.300 -0.008 0.000 0.992 94 D CA 1.458 55.465 54.000 0.012 0.000 0.854 94 D CB -0.418 40.380 40.800 -0.003 0.000 0.936 94 D HN 0.370 nan 8.370 nan 0.000 0.462 95 D N -1.120 119.260 120.400 -0.032 0.000 2.350 95 D HA -0.116 4.525 4.640 0.002 0.000 0.216 95 D C 0.766 176.827 176.300 -0.398 0.000 0.968 95 D CA 0.534 54.410 54.000 -0.207 0.000 0.894 95 D CB -0.078 40.553 40.800 -0.281 0.000 0.909 95 D HN 0.392 nan 8.370 nan 0.000 0.520 96 F N 0.106 120.028 119.950 -0.048 0.000 2.653 96 F HA 0.099 4.627 4.527 0.002 0.000 0.304 96 F C 0.939 176.717 175.800 -0.037 0.000 1.092 96 F CA -0.405 57.564 58.000 -0.052 0.000 1.279 96 F CB 0.249 39.189 39.000 -0.100 0.000 1.044 96 F HN -0.394 nan 8.300 nan 0.000 0.564 97 R N 0.355 120.898 120.500 0.072 0.000 2.585 97 R HA 0.352 4.693 4.340 0.002 0.000 0.275 97 R C 1.317 177.638 176.300 0.036 0.000 1.018 97 R CA 0.472 56.597 56.100 0.041 0.000 1.072 97 R CB -0.398 29.910 30.300 0.012 0.000 0.953 97 R HN 0.696 nan 8.270 nan 0.000 0.419 98 G N 0.877 109.699 108.800 0.036 0.000 2.199 98 G HA2 -0.255 3.707 3.960 0.002 0.000 0.254 98 G HA3 -0.255 3.707 3.960 0.002 0.000 0.254 98 G C 0.130 175.056 174.900 0.043 0.000 0.982 98 G CA 0.172 45.290 45.100 0.031 0.000 0.632 98 G HN 0.511 nan 8.290 nan 0.000 0.529 99 L N 1.123 122.387 121.223 0.069 0.000 2.399 99 L HA 0.528 4.870 4.340 0.002 0.000 0.265 99 L C -1.456 175.457 176.870 0.072 0.000 1.089 99 L CA -2.224 52.666 54.840 0.084 0.000 0.802 99 L CB 0.547 42.689 42.059 0.139 0.000 1.180 99 L HN -0.106 nan 8.230 nan 0.000 0.454 100 P HA -0.011 nan 4.420 nan 0.000 0.267 100 P C 0.186 177.515 177.300 0.047 0.000 1.201 100 P CA -0.048 63.080 63.100 0.047 0.000 0.775 100 P CB 0.648 32.373 31.700 0.042 0.000 0.854 101 A N 2.603 125.442 122.820 0.031 0.000 1.978 101 A HA -0.217 4.105 4.320 0.002 0.000 0.220 101 A C 1.630 179.227 177.584 0.022 0.000 1.170 101 A CA 2.097 54.148 52.037 0.024 0.000 0.636 101 A CB -1.007 18.002 19.000 0.015 0.000 0.810 101 A HN 0.712 nan 8.150 nan 0.000 0.448 102 D N -0.617 119.793 120.400 0.018 0.000 2.349 102 D HA 0.014 4.655 4.640 0.002 0.000 0.215 102 D C 1.496 177.793 176.300 -0.005 0.000 1.016 102 D CA 0.820 54.821 54.000 0.001 0.000 0.870 102 D CB -0.612 40.187 40.800 -0.001 0.000 0.917 102 D HN 0.212 nan 8.370 nan 0.000 0.524 103 V N 0.445 120.377 119.914 0.029 0.000 2.295 103 V HA -0.274 3.847 4.120 0.002 0.000 0.246 103 V C 2.294 178.369 176.094 -0.032 0.000 1.049 103 V CA 1.670 64.000 62.300 0.049 0.000 1.024 103 V CB -0.953 30.952 31.823 0.137 0.000 0.648 103 V HN 0.195 nan 8.190 nan 0.000 0.447 104 Y N 0.937 121.068 120.300 -0.281 0.000 2.145 104 Y HA -0.273 4.278 4.550 0.001 0.000 0.286 104 Y C 2.651 178.340 175.900 -0.351 0.000 1.145 104 Y CA 1.924 59.643 58.100 -0.636 0.000 1.148 104 Y CB -0.500 37.441 38.460 -0.866 0.000 0.981 104 Y HN 0.303 nan 8.280 nan 0.000 0.507 105 Q N 0.182 119.787 119.800 -0.325 0.000 2.096 105 Q HA -0.264 4.077 4.340 0.002 0.000 0.208 105 Q C 2.176 178.014 176.000 -0.270 0.000 0.993 105 Q CA 2.368 57.986 55.803 -0.307 0.000 0.862 105 Q CB -0.204 28.457 28.738 -0.128 0.000 0.915 105 Q HN 0.506 nan 8.270 nan 0.000 0.416 106 K N -0.266 120.032 120.400 -0.171 0.000 2.217 106 K HA -0.018 4.303 4.320 0.002 0.000 0.202 106 K C 2.004 178.532 176.600 -0.120 0.000 1.051 106 K CA 0.823 57.049 56.287 -0.101 0.000 0.952 106 K CB -0.011 32.467 32.500 -0.037 0.000 0.736 106 K HN 0.128 nan 8.250 nan 0.000 0.453 107 A N 1.588 124.312 122.820 -0.161 0.000 1.969 107 A HA -0.188 4.133 4.320 0.002 0.000 0.218 107 A C 2.017 179.492 177.584 -0.183 0.000 1.169 107 A CA 1.124 53.103 52.037 -0.096 0.000 0.635 107 A CB -0.292 18.700 19.000 -0.013 0.000 0.810 107 A HN 0.273 nan 8.150 nan 0.000 0.445 108 Q N -0.509 119.071 119.800 -0.368 0.000 2.050 108 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 108 Q C 2.005 177.894 176.000 -0.185 0.000 0.980 108 Q CA 1.594 57.201 55.803 -0.327 0.000 0.840 108 Q CB -0.317 28.150 28.738 -0.451 0.000 0.898 108 Q HN 0.742 nan 8.270 nan 0.000 0.424 109 I N 0.663 121.145 120.570 -0.147 0.000 2.315 109 I HA -0.211 3.960 4.170 0.002 0.000 0.248 109 I C 2.325 178.415 176.117 -0.046 0.000 1.117 109 I CA 1.486 62.757 61.300 -0.050 0.000 1.404 109 I CB -0.308 37.694 38.000 0.004 0.000 1.071 109 I HN 0.295 nan 8.210 nan 0.000 0.419 110 T N -2.658 111.799 114.554 -0.162 0.000 3.148 110 T HA 0.043 4.394 4.350 0.002 0.000 0.253 110 T C 0.737 175.243 174.700 -0.324 0.000 1.134 110 T CA -0.223 61.618 62.100 -0.431 0.000 1.051 110 T CB 0.004 68.613 68.868 -0.432 0.000 0.959 110 T HN 0.118 nan 8.240 nan 0.000 0.525 111 K N 1.516 121.812 120.400 -0.172 0.000 3.096 111 K HA -0.129 4.192 4.320 0.002 0.000 0.266 111 K C 0.542 177.163 176.600 0.036 0.000 1.043 111 K CA 1.263 57.490 56.287 -0.101 0.000 0.758 111 K CB -3.086 29.338 32.500 -0.127 0.000 1.260 111 K HN 0.820 nan 8.250 nan 0.000 0.481 112 T N -4.207 110.414 114.554 0.112 0.000 3.228 112 T HA 0.301 4.653 4.350 0.002 0.000 0.278 112 T C 1.468 176.511 174.700 0.571 0.000 1.014 112 T CA 0.086 62.424 62.100 0.396 0.000 0.904 112 T CB 0.381 69.277 68.868 0.046 0.000 1.110 112 T HN -0.062 nan 8.240 nan 0.000 0.541 113 V N 1.646 121.797 119.914 0.395 0.000 2.261 113 V HA -0.166 3.955 4.120 0.002 0.000 0.246 113 V C 2.346 178.798 176.094 0.597 0.000 1.047 113 V CA 2.094 64.689 62.300 0.492 0.000 1.015 113 V CB -0.980 31.012 31.823 0.282 0.000 0.642 113 V HN 0.874 nan 8.190 nan 0.000 0.446 114 Y N -1.161 119.223 120.300 0.141 0.000 2.574 114 Y HA -0.126 4.426 4.550 0.003 0.000 0.294 114 Y C 2.388 178.214 175.900 -0.123 0.000 1.142 114 Y CA 0.902 58.985 58.100 -0.030 0.000 1.314 114 Y CB -0.903 37.437 38.460 -0.201 0.000 0.991 114 Y HN 0.357 nan 8.280 nan 0.000 0.555 115 H N 0.254 119.357 119.070 0.055 0.000 2.518 115 H HA -0.102 4.455 4.556 0.002 0.000 0.289 115 H C 0.646 175.795 175.328 -0.298 0.000 1.051 115 H CA 1.648 57.554 56.048 -0.237 0.000 1.280 115 H CB -0.127 29.490 29.762 -0.242 0.000 1.380 115 H HN 0.700 nan 8.280 nan 0.000 0.566 116 H N -0.654 118.412 119.070 -0.007 0.000 2.551 116 H HA 0.217 4.775 4.556 0.002 0.000 0.271 116 H C 1.380 176.570 175.328 -0.230 0.000 0.984 116 H CA 0.303 56.235 56.048 -0.193 0.000 1.164 116 H CB 0.598 30.071 29.762 -0.482 0.000 1.437 116 H HN 0.251 nan 8.280 nan 0.000 0.550 117 G N 0.049 108.799 108.800 -0.083 0.000 2.705 117 G HA2 0.404 4.365 3.960 0.002 0.000 0.299 117 G HA3 0.404 4.365 3.960 0.002 0.000 0.299 117 G C -0.521 174.239 174.900 -0.233 0.000 1.315 117 G CA -1.026 43.976 45.100 -0.163 0.000 1.045 117 G HN 0.231 nan 8.290 nan 0.000 0.517 118 K N -2.037 118.171 120.400 -0.320 0.000 2.120 118 K HA 0.592 4.913 4.320 0.002 0.000 0.245 118 K C 0.824 177.235 176.600 -0.315 0.000 1.024 118 K CA 0.338 56.442 56.287 -0.304 0.000 0.906 118 K CB 1.020 33.308 32.500 -0.352 0.000 1.051 118 K HN 1.639 nan 8.250 nan 0.000 0.491 119 G N -1.422 107.282 108.800 -0.159 0.000 2.144 119 G HA2 -0.067 3.894 3.960 0.002 0.000 0.218 119 G HA3 -0.067 3.894 3.960 0.002 0.000 0.218 119 G C -0.018 174.983 174.900 0.168 0.000 0.988 119 G CA -0.120 44.997 45.100 0.028 0.000 0.659 119 G HN 0.957 nan 8.290 nan 0.000 0.522 120 A N -1.009 121.844 122.820 0.055 0.000 2.320 120 A HA 0.776 5.097 4.320 0.002 0.000 0.334 120 A C 0.301 177.961 177.584 0.126 0.000 1.147 120 A CA 0.099 52.187 52.037 0.084 0.000 0.820 120 A CB 1.645 20.584 19.000 -0.102 0.000 1.218 120 A HN 1.576 nan 8.150 nan 0.000 0.482 121 C N 3.141 122.557 119.300 0.194 0.000 2.322 121 C HA 0.738 5.200 4.460 0.002 0.000 0.324 121 C C -2.572 172.475 174.990 0.096 0.000 1.284 121 C CA -2.032 57.119 59.018 0.222 0.000 1.606 121 C CB 0.486 28.504 27.740 0.463 0.000 2.251 121 C HN 0.693 nan 8.230 nan 0.000 0.502 122 P HA 0.125 nan 4.420 nan 0.000 0.272 122 P C -0.767 176.561 177.300 0.048 0.000 1.230 122 P CA 0.049 63.157 63.100 0.012 0.000 0.788 122 P CB 0.386 32.108 31.700 0.036 0.000 0.949 123 Q N 0.885 120.680 119.800 -0.008 0.000 2.310 123 Q HA 0.040 4.381 4.340 0.002 0.000 0.315 123 Q C 1.560 177.685 176.000 0.208 0.000 1.081 123 Q CA 1.942 57.810 55.803 0.107 0.000 0.981 123 Q CB -0.473 28.321 28.738 0.092 0.000 1.184 123 Q HN 0.918 nan 8.270 nan 0.000 0.389 124 G N 1.900 110.893 108.800 0.322 0.000 2.189 124 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 124 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 124 G C 0.394 175.454 174.900 0.266 0.000 0.975 124 G CA 0.756 46.018 45.100 0.270 0.000 0.644 124 G HN 0.796 nan 8.290 nan 0.000 0.537 125 S N -0.971 114.933 115.700 0.339 0.000 2.671 125 S HA 0.816 5.288 4.470 0.002 0.000 0.272 125 S C 0.193 174.981 174.600 0.314 0.000 1.174 125 S CA 0.374 58.743 58.200 0.282 0.000 1.004 125 S CB 1.971 65.321 63.200 0.250 0.000 1.077 125 S HN 0.783 nan 8.310 nan 0.000 0.553 126 S N -0.053 115.754 115.700 0.179 0.000 2.513 126 S HA 0.750 5.221 4.470 0.002 0.000 0.299 126 S C -0.581 174.018 174.600 -0.003 0.000 1.087 126 S CA -0.809 57.410 58.200 0.032 0.000 1.012 126 S CB 1.411 64.654 63.200 0.071 0.000 1.044 126 S HN 0.764 nan 8.310 nan 0.000 0.485 127 R N 1.104 121.493 120.500 -0.185 0.000 2.643 127 R HA 0.383 4.724 4.340 0.002 0.000 0.269 127 R C -2.086 173.989 176.300 -0.374 0.000 1.037 127 R CA -0.512 55.452 56.100 -0.227 0.000 0.894 127 R CB 1.283 31.474 30.300 -0.181 0.000 1.238 127 R HN 0.563 nan 8.270 nan 0.000 0.459 128 D N 2.245 122.449 120.400 -0.328 0.000 2.192 128 D HA 0.313 4.954 4.640 0.002 0.000 0.246 128 D C -1.074 175.009 176.300 -0.361 0.000 1.042 128 D CA 0.061 53.962 54.000 -0.166 0.000 0.847 128 D CB 1.591 42.391 40.800 -0.001 0.000 1.186 128 D HN 0.335 nan 8.370 nan 0.000 0.461 129 Y N 0.118 120.447 120.300 0.048 0.000 2.545 129 Y HA 0.371 4.922 4.550 0.002 0.000 0.348 129 Y C 0.147 176.065 175.900 0.030 0.000 1.002 129 Y CA -0.902 57.197 58.100 -0.002 0.000 1.039 129 Y CB 2.529 41.150 38.460 0.268 0.000 1.271 129 Y HN 0.237 nan 8.280 nan 0.000 0.467 130 E N 2.949 123.182 120.200 0.056 0.000 2.321 130 E HA 0.599 4.950 4.350 0.002 0.000 0.278 130 E C -2.014 174.723 176.600 0.229 0.000 0.902 130 E CA -0.670 55.809 56.400 0.131 0.000 0.758 130 E CB 1.960 31.685 29.700 0.042 0.000 1.213 130 E HN 0.508 nan 8.360 nan 0.000 0.426 131 F N 0.086 120.180 119.950 0.241 0.000 2.713 131 F HA 0.752 5.280 4.527 0.002 0.000 0.311 131 F C -1.509 174.483 175.800 0.320 0.000 1.141 131 F CA -0.769 57.445 58.000 0.355 0.000 0.939 131 F CB 1.563 40.943 39.000 0.633 0.000 1.325 131 F HN 0.206 nan 8.300 nan 0.000 0.453 132 S N 0.985 116.827 115.700 0.237 0.000 2.568 132 S HA 0.814 5.285 4.470 0.002 0.000 0.293 132 S C -1.520 173.347 174.600 0.445 0.000 1.089 132 S CA -0.803 57.460 58.200 0.106 0.000 0.945 132 S CB 2.032 65.054 63.200 -0.296 0.000 1.077 132 S HN 0.847 nan 8.310 nan 0.000 0.485 133 V N 2.525 122.684 119.914 0.409 0.000 2.876 133 V HA 0.668 4.789 4.120 0.002 0.000 0.312 133 V C -2.181 173.878 176.094 -0.059 0.000 1.085 133 V CA -0.655 61.770 62.300 0.209 0.000 0.945 133 V CB 2.097 33.915 31.823 -0.008 0.000 1.017 133 V HN 0.922 nan 8.190 nan 0.000 0.428 134 Y N 6.522 126.486 120.300 -0.561 0.000 2.363 134 Y HA 0.618 5.170 4.550 0.002 0.000 0.325 134 Y C -0.667 174.992 175.900 -0.402 0.000 0.984 134 Y CA -0.949 56.672 58.100 -0.797 0.000 1.248 134 Y CB 1.297 38.801 38.460 -1.593 0.000 1.116 134 Y HN 0.496 nan 8.280 nan 0.000 0.470 135 I N 9.020 129.359 120.570 -0.384 0.000 2.307 135 I HA 0.299 4.470 4.170 0.002 0.000 0.289 135 I C -2.367 173.595 176.117 -0.259 0.000 1.021 135 I CA -2.760 58.398 61.300 -0.237 0.000 1.224 135 I CB 0.825 38.651 38.000 -0.291 0.000 1.376 135 I HN 0.503 nan 8.210 nan 0.000 0.470 136 P HA 0.059 nan 4.420 nan 0.000 0.269 136 P C 0.965 178.226 177.300 -0.065 0.000 1.209 136 P CA -0.004 63.081 63.100 -0.025 0.000 0.776 136 P CB 0.554 32.297 31.700 0.072 0.000 0.876 137 S N 0.213 115.876 115.700 -0.062 0.000 2.469 137 S HA -0.141 4.331 4.470 0.002 0.000 0.238 137 S C 1.477 176.083 174.600 0.011 0.000 0.998 137 S CA 1.328 59.506 58.200 -0.037 0.000 0.957 137 S CB -1.196 61.983 63.200 -0.035 0.000 0.764 137 S HN 0.516 nan 8.310 nan 0.000 0.514 138 S N 0.525 116.234 115.700 0.014 0.000 2.558 138 S HA 0.263 4.734 4.470 0.002 0.000 0.217 138 S C 0.419 175.032 174.600 0.022 0.000 0.975 138 S CA -0.535 57.676 58.200 0.017 0.000 0.912 138 S CB -0.651 62.555 63.200 0.011 0.000 0.776 138 S HN 0.419 nan 8.310 nan 0.000 0.526 139 L N 3.671 124.920 121.223 0.044 0.000 2.513 139 L HA 0.225 4.566 4.340 0.002 0.000 0.272 139 L C 0.168 177.048 176.870 0.016 0.000 1.187 139 L CA 0.276 55.146 54.840 0.050 0.000 0.895 139 L CB 0.157 42.268 42.059 0.085 0.000 1.147 139 L HN 0.181 nan 8.230 nan 0.000 0.483 140 D N 2.183 122.531 120.400 -0.087 0.000 2.389 140 D HA -0.028 4.613 4.640 0.002 0.000 0.247 140 D C 0.919 176.907 176.300 -0.520 0.000 1.128 140 D CA 0.578 54.459 54.000 -0.198 0.000 0.884 140 D CB 1.359 42.076 40.800 -0.137 0.000 1.194 140 D HN 0.776 nan 8.370 nan 0.000 0.441 141 S N 2.928 118.196 115.700 -0.720 0.000 2.507 141 S HA -0.177 4.295 4.470 0.002 0.000 0.235 141 S C 1.195 175.332 174.600 -0.772 0.000 0.988 141 S CA 0.398 57.742 58.200 -1.425 0.000 0.944 141 S CB 0.017 62.708 63.200 -0.848 0.000 0.762 141 S HN 0.468 nan 8.310 nan 0.000 0.526 142 N N 1.740 120.203 118.700 -0.396 0.000 2.276 142 N HA 0.130 4.871 4.740 0.002 0.000 0.212 142 N C 0.214 175.658 175.510 -0.109 0.000 1.127 142 N CA -0.047 52.886 53.050 -0.195 0.000 0.834 142 N CB 0.295 38.712 38.487 -0.117 0.000 1.014 142 N HN 0.477 nan 8.380 nan 0.000 0.491 143 V N -1.845 117.987 119.914 -0.136 0.000 2.999 143 V HA 0.277 4.398 4.120 0.002 0.000 0.307 143 V C 0.337 176.508 176.094 0.129 0.000 1.084 143 V CA -0.320 61.986 62.300 0.010 0.000 1.155 143 V CB 0.992 32.845 31.823 0.050 0.000 0.975 143 V HN 0.092 nan 8.190 nan 0.000 0.490 144 S N 2.186 117.983 115.700 0.163 0.000 2.542 144 S HA 0.600 5.071 4.470 0.002 0.000 0.245 144 S C -0.205 174.549 174.600 0.258 0.000 1.325 144 S CA -0.236 58.094 58.200 0.216 0.000 1.176 144 S CB 0.822 64.109 63.200 0.144 0.000 1.045 144 S HN 1.212 nan 8.310 nan 0.000 0.481 145 T N 2.947 117.720 114.554 0.364 0.000 2.956 145 T HA 0.612 4.963 4.350 0.002 0.000 0.312 145 T C -1.289 173.631 174.700 0.368 0.000 1.151 145 T CA -0.477 61.849 62.100 0.375 0.000 1.024 145 T CB 0.656 69.784 68.868 0.435 0.000 1.140 145 T HN 0.398 nan 8.240 nan 0.000 0.473 146 I N 5.828 126.578 120.570 0.300 0.000 2.336 146 I HA 0.342 4.513 4.170 0.002 0.000 0.292 146 I C 0.576 176.776 176.117 0.139 0.000 0.991 146 I CA -0.697 60.671 61.300 0.113 0.000 1.227 146 I CB 1.353 39.401 38.000 0.081 0.000 1.366 146 I HN 0.775 nan 8.210 nan 0.000 0.466 147 F N 4.433 124.378 119.950 -0.009 0.000 2.717 147 F HA 0.699 5.227 4.527 0.002 0.000 0.297 147 F C 0.523 176.168 175.800 -0.259 0.000 1.113 147 F CA -0.517 57.420 58.000 -0.104 0.000 1.319 147 F CB 0.095 38.901 39.000 -0.324 0.000 1.097 147 F HN 0.272 nan 8.300 nan 0.000 0.595 148 A N 1.500 124.028 122.820 -0.488 0.000 2.488 148 A HA 0.721 5.043 4.320 0.002 0.000 0.298 148 A C -1.273 175.935 177.584 -0.626 0.000 1.044 148 A CA -0.586 51.007 52.037 -0.740 0.000 0.693 148 A CB 1.230 19.646 19.000 -0.973 0.000 1.272 148 A HN 0.460 nan 8.150 nan 0.000 0.402 149 Q N 1.593 120.877 119.800 -0.860 0.000 2.435 149 Q HA 0.577 4.918 4.340 0.002 0.000 0.282 149 Q C -1.846 173.848 176.000 -0.510 0.000 1.020 149 Q CA -0.795 54.785 55.803 -0.370 0.000 0.820 149 Q CB 1.794 30.402 28.738 -0.217 0.000 1.436 149 Q HN 0.754 nan 8.270 nan 0.000 0.395 150 W N 1.907 123.087 121.300 -0.200 0.000 2.532 150 W HA 0.421 5.082 4.660 0.003 0.000 0.321 150 W C -0.418 176.057 176.519 -0.074 0.000 1.037 150 W CA -0.554 56.732 57.345 -0.098 0.000 1.220 150 W CB 1.878 31.411 29.460 0.122 0.000 1.361 150 W HN 0.614 nan 8.180 nan 0.000 0.468 151 H N 0.929 119.917 119.070 -0.135 0.000 2.529 151 H HA 0.306 4.863 4.556 0.003 0.000 0.348 151 H C 0.390 175.764 175.328 0.077 0.000 1.079 151 H CA -0.127 55.834 56.048 -0.145 0.000 1.198 151 H CB 2.009 31.471 29.762 -0.499 0.000 1.521 151 H HN 0.608 nan 8.280 nan 0.000 0.514 152 G N 2.159 111.032 108.800 0.123 0.000 2.716 152 G HA2 0.212 4.174 3.960 0.002 0.000 0.251 152 G HA3 0.212 4.174 3.960 0.002 0.000 0.251 152 G C 0.113 175.137 174.900 0.206 0.000 1.224 152 G CA -0.419 44.733 45.100 0.088 0.000 0.891 152 G HN 0.663 nan 8.290 nan 0.000 0.561 153 M N 2.006 121.613 119.600 0.010 0.000 2.952 153 M HA 0.207 4.689 4.480 0.002 0.000 0.259 153 M C -2.479 173.885 176.300 0.108 0.000 1.306 153 M CA -1.340 53.978 55.300 0.030 0.000 0.626 153 M CB 1.951 34.346 32.600 -0.342 0.000 1.423 153 M HN 0.280 nan 8.290 nan 0.000 0.459 154 P HA 0.013 nan 4.420 nan 0.000 0.269 154 P C -0.907 176.403 177.300 0.018 0.000 1.215 154 P CA 0.205 63.293 63.100 -0.021 0.000 0.780 154 P CB 0.819 32.479 31.700 -0.067 0.000 0.898 155 D N 1.931 122.248 120.400 -0.138 0.000 2.349 155 D HA 0.085 4.727 4.640 0.002 0.000 0.232 155 D C 1.173 177.316 176.300 -0.261 0.000 1.071 155 D CA -0.674 53.181 54.000 -0.243 0.000 0.832 155 D CB 0.801 41.386 40.800 -0.357 0.000 1.086 155 D HN 0.306 nan 8.370 nan 0.000 0.504 156 R N 1.652 121.972 120.500 -0.301 0.000 2.339 156 R HA -0.047 4.294 4.340 0.002 0.000 0.199 156 R C 1.028 177.095 176.300 -0.388 0.000 1.018 156 R CA 0.927 56.831 56.100 -0.327 0.000 1.036 156 R CB -0.630 29.460 30.300 -0.349 0.000 0.899 156 R HN 0.324 nan 8.270 nan 0.000 0.473 157 T N -1.403 112.890 114.554 -0.434 0.000 3.113 157 T HA -0.008 4.343 4.350 0.002 0.000 0.263 157 T C 0.677 175.341 174.700 -0.060 0.000 1.143 157 T CA -0.095 61.867 62.100 -0.231 0.000 1.090 157 T CB -0.045 68.692 68.868 -0.219 0.000 0.922 157 T HN 0.181 nan 8.240 nan 0.000 0.521 158 L N 3.603 124.753 121.223 -0.123 0.000 2.315 158 L HA 0.556 4.898 4.340 0.002 0.000 0.283 158 L C -0.200 176.652 176.870 -0.030 0.000 1.089 158 L CA -0.546 54.235 54.840 -0.099 0.000 0.833 158 L CB 0.783 42.679 42.059 -0.272 0.000 1.170 158 L HN 0.294 nan 8.230 nan 0.000 0.442 159 V N 2.311 122.271 119.914 0.077 0.000 3.141 159 V HA 0.643 4.765 4.120 0.002 0.000 0.312 159 V C -0.871 175.314 176.094 0.152 0.000 1.157 159 V CA -0.897 61.506 62.300 0.173 0.000 1.041 159 V CB 1.784 33.823 31.823 0.361 0.000 1.071 159 V HN 0.817 nan 8.190 nan 0.000 0.441 160 Q N 1.414 121.309 119.800 0.159 0.000 2.331 160 Q HA 0.565 4.907 4.340 0.002 0.000 0.267 160 Q C -0.071 175.913 176.000 -0.025 0.000 1.006 160 Q CA -0.388 55.451 55.803 0.060 0.000 0.818 160 Q CB 1.857 30.604 28.738 0.015 0.000 1.276 160 Q HN 1.160 nan 8.270 nan 0.000 0.450 161 T N 0.859 115.286 114.554 -0.212 0.000 2.813 161 T HA 0.254 4.605 4.350 0.002 0.000 0.297 161 T C -1.882 172.440 174.700 -0.630 0.000 1.036 161 T CA -1.307 60.348 62.100 -0.741 0.000 1.044 161 T CB 0.621 69.154 68.868 -0.559 0.000 0.993 161 T HN 0.452 nan 8.240 nan 0.000 0.535 162 P HA -0.059 nan 4.420 nan 0.000 0.219 162 P C 1.179 178.310 177.300 -0.281 0.000 1.146 162 P CA 0.984 63.795 63.100 -0.481 0.000 0.808 162 P CB -0.004 31.414 31.700 -0.470 0.000 0.779 163 Q N -1.889 117.752 119.800 -0.265 0.000 2.403 163 Q HA 0.288 4.629 4.340 0.002 0.000 0.203 163 Q C 1.377 177.307 176.000 -0.117 0.000 0.932 163 Q CA 0.867 56.577 55.803 -0.155 0.000 0.945 163 Q CB -0.533 28.129 28.738 -0.127 0.000 1.045 163 Q HN 0.220 nan 8.270 nan 0.000 0.511 164 G N 0.187 108.906 108.800 -0.136 0.000 2.159 164 G HA2 -0.286 3.675 3.960 0.002 0.000 0.227 164 G HA3 -0.286 3.675 3.960 0.002 0.000 0.227 164 G C -0.148 174.720 174.900 -0.052 0.000 0.986 164 G CA -0.023 45.028 45.100 -0.082 0.000 0.651 164 G HN 0.337 nan 8.290 nan 0.000 0.523 165 E N 0.737 120.900 120.200 -0.062 0.000 2.259 165 E HA 0.456 4.807 4.350 0.002 0.000 0.281 165 E C 0.168 176.779 176.600 0.018 0.000 1.037 165 E CA -0.523 55.869 56.400 -0.014 0.000 0.854 165 E CB 0.945 30.640 29.700 -0.009 0.000 1.051 165 E HN 0.100 nan 8.360 nan 0.000 0.409 166 V N 6.152 126.100 119.914 0.058 0.000 2.432 166 V HA 0.246 4.367 4.120 0.002 0.000 0.271 166 V C 0.025 176.201 176.094 0.137 0.000 1.046 166 V CA 0.028 62.388 62.300 0.099 0.000 0.945 166 V CB 0.548 32.453 31.823 0.137 0.000 0.992 166 V HN 0.681 nan 8.190 nan 0.000 0.471 167 K N 3.239 123.725 120.400 0.143 0.000 2.536 167 K HA 0.730 5.051 4.320 0.002 0.000 0.269 167 K C -1.234 175.455 176.600 0.149 0.000 0.965 167 K CA -1.298 55.082 56.287 0.155 0.000 0.860 167 K CB 2.035 34.618 32.500 0.137 0.000 1.423 167 K HN 0.244 nan 8.250 nan 0.000 0.438 168 K N 2.646 123.131 120.400 0.141 0.000 2.267 168 K HA 0.304 4.625 4.320 0.002 0.000 0.282 168 K C -0.878 175.782 176.600 0.100 0.000 1.078 168 K CA -0.488 55.862 56.287 0.104 0.000 0.903 168 K CB 0.372 32.934 32.500 0.104 0.000 1.111 168 K HN 0.654 nan 8.250 nan 0.000 0.475 169 L N 3.870 125.158 121.223 0.108 0.000 2.417 169 L HA 0.235 4.576 4.340 0.002 0.000 0.268 169 L C 0.864 177.778 176.870 0.073 0.000 1.158 169 L CA -0.605 54.302 54.840 0.111 0.000 0.819 169 L CB 0.881 43.034 42.059 0.157 0.000 1.112 169 L HN 0.825 nan 8.230 nan 0.000 0.458 170 T N -1.131 113.462 114.554 0.065 0.000 2.802 170 T HA 0.109 4.460 4.350 0.002 0.000 0.305 170 T C 1.285 176.019 174.700 0.056 0.000 1.053 170 T CA -0.860 61.267 62.100 0.045 0.000 1.058 170 T CB 1.239 70.131 68.868 0.040 0.000 0.988 170 T HN 0.282 nan 8.240 nan 0.000 0.539 171 V N 1.336 121.270 119.914 0.033 0.000 2.332 171 V HA -0.153 3.969 4.120 0.002 0.000 0.248 171 V C 2.496 178.633 176.094 0.073 0.000 1.055 171 V CA 2.156 64.479 62.300 0.040 0.000 1.038 171 V CB -0.830 31.000 31.823 0.012 0.000 0.651 171 V HN 0.876 nan 8.190 nan 0.000 0.450 172 D N -0.280 120.148 120.400 0.047 0.000 2.117 172 D HA -0.152 4.489 4.640 0.002 0.000 0.197 172 D C 2.242 178.559 176.300 0.028 0.000 0.987 172 D CA 1.200 55.221 54.000 0.034 0.000 0.829 172 D CB -0.149 40.664 40.800 0.021 0.000 0.961 172 D HN 0.556 nan 8.370 nan 0.000 0.460 173 E N -0.491 119.730 120.200 0.036 0.000 2.077 173 E HA -0.151 4.200 4.350 0.002 0.000 0.193 173 E C 1.863 178.450 176.600 -0.021 0.000 0.989 173 E CA 0.440 56.844 56.400 0.007 0.000 0.800 173 E CB -0.169 29.548 29.700 0.029 0.000 0.746 173 E HN 0.247 nan 8.360 nan 0.000 0.452 174 F N 0.755 120.653 119.950 -0.088 0.000 2.146 174 F HA -0.192 4.336 4.527 0.002 0.000 0.298 174 F C 2.073 177.814 175.800 -0.098 0.000 1.096 174 F CA 0.883 58.815 58.000 -0.114 0.000 1.275 174 F CB -0.002 38.930 39.000 -0.113 0.000 1.008 174 F HN -0.189 nan 8.300 nan 0.000 0.480 175 V N 0.362 120.344 119.914 0.115 0.000 2.392 175 V HA -0.269 3.852 4.120 0.002 0.000 0.249 175 V C 2.344 178.383 176.094 -0.092 0.000 1.059 175 V CA 2.041 64.360 62.300 0.031 0.000 1.051 175 V CB -0.597 31.247 31.823 0.035 0.000 0.658 175 V HN 0.292 nan 8.190 nan 0.000 0.455 176 E N -0.276 119.860 120.200 -0.107 0.000 2.106 176 E HA -0.177 4.174 4.350 0.002 0.000 0.192 176 E C 2.088 178.552 176.600 -0.227 0.000 0.984 176 E CA 0.927 57.246 56.400 -0.135 0.000 0.806 176 E CB -0.428 29.212 29.700 -0.099 0.000 0.750 176 E HN 0.478 nan 8.360 nan 0.000 0.458 177 L N 1.737 122.751 121.223 -0.348 0.000 2.083 177 L HA -0.127 4.214 4.340 0.002 0.000 0.209 177 L C 2.162 178.755 176.870 -0.461 0.000 1.083 177 L CA 1.713 56.249 54.840 -0.507 0.000 0.752 177 L CB -0.293 41.305 42.059 -0.768 0.000 0.899 177 L HN 0.002 nan 8.230 nan 0.000 0.433 178 E N 0.026 119.977 120.200 -0.414 0.000 2.268 178 E HA -0.223 4.128 4.350 0.002 0.000 0.195 178 E C 1.917 178.371 176.600 -0.243 0.000 0.995 178 E CA 0.809 57.057 56.400 -0.253 0.000 0.836 178 E CB 0.086 29.713 29.700 -0.122 0.000 0.763 178 E HN 0.577 nan 8.360 nan 0.000 0.491 179 K N -0.455 119.811 120.400 -0.224 0.000 2.283 179 K HA -0.065 4.256 4.320 0.002 0.000 0.202 179 K C 1.914 178.374 176.600 -0.234 0.000 1.048 179 K CA 1.548 57.711 56.287 -0.207 0.000 0.948 179 K CB 0.096 32.510 32.500 -0.142 0.000 0.742 179 K HN 0.151 nan 8.250 nan 0.000 0.458 180 T N -3.391 111.014 114.554 -0.248 0.000 3.003 180 T HA 0.106 4.457 4.350 0.002 0.000 0.261 180 T C 0.506 175.060 174.700 -0.243 0.000 1.003 180 T CA -0.345 61.628 62.100 -0.211 0.000 0.917 180 T CB 0.546 69.314 68.868 -0.165 0.000 1.084 180 T HN -0.213 nan 8.240 nan 0.000 0.522 181 T N 1.925 116.263 114.554 -0.360 0.000 2.848 181 T HA 0.569 4.920 4.350 0.002 0.000 0.285 181 T C -1.799 172.579 174.700 -0.537 0.000 0.995 181 T CA -0.566 61.240 62.100 -0.490 0.000 0.970 181 T CB 1.597 69.977 68.868 -0.813 0.000 0.976 181 T HN 0.303 nan 8.240 nan 0.000 0.441 182 F N 3.735 123.395 119.950 -0.483 0.000 2.404 182 F HA 0.627 5.155 4.527 0.001 0.000 0.354 182 F C -1.175 174.434 175.800 -0.318 0.000 1.122 182 F CA -1.149 56.664 58.000 -0.312 0.000 1.080 182 F CB 0.379 39.297 39.000 -0.137 0.000 1.131 182 F HN 0.448 nan 8.300 nan 0.000 0.471 183 F N 5.181 125.106 119.950 -0.042 0.000 2.411 183 F HA 0.383 4.911 4.527 0.002 0.000 0.350 183 F C 0.004 175.904 175.800 0.166 0.000 1.114 183 F CA -0.647 57.420 58.000 0.112 0.000 1.135 183 F CB 1.203 40.217 39.000 0.023 0.000 1.120 183 F HN 0.263 nan 8.300 nan 0.000 0.495 184 K N 3.984 124.670 120.400 0.477 0.000 2.347 184 K HA 0.531 4.852 4.320 0.002 0.000 0.262 184 K C 0.613 177.380 176.600 0.277 0.000 1.052 184 K CA -0.085 56.404 56.287 0.336 0.000 0.946 184 K CB 1.192 33.842 32.500 0.249 0.000 1.220 184 K HN 0.764 nan 8.250 nan 0.000 0.450 185 K N 1.891 122.413 120.400 0.203 0.000 1.795 185 K HA -0.285 4.036 4.320 0.002 0.000 0.138 185 K C 0.679 177.380 176.600 0.168 0.000 1.027 185 K CA 2.059 58.437 56.287 0.153 0.000 0.303 185 K CB -1.916 30.667 32.500 0.137 0.000 0.699 185 K HN 0.896 nan 8.250 nan 0.000 0.789 186 N N 0.848 119.643 118.700 0.159 0.000 2.280 186 N HA 0.206 4.947 4.740 0.002 0.000 0.192 186 N C 0.135 175.790 175.510 0.241 0.000 1.109 186 N CA 1.005 54.143 53.050 0.145 0.000 0.855 186 N CB 0.484 39.021 38.487 0.083 0.000 0.974 186 N HN 0.637 nan 8.380 nan 0.000 0.482 187 V N 1.057 121.150 119.914 0.298 0.000 2.394 187 V HA 0.571 4.692 4.120 0.002 0.000 0.282 187 V C 0.868 177.167 176.094 0.342 0.000 1.031 187 V CA -1.070 61.390 62.300 0.266 0.000 0.881 187 V CB 1.084 33.024 31.823 0.195 0.000 0.982 187 V HN 0.240 nan 8.190 nan 0.000 0.451 188 G N 2.841 111.788 108.800 0.245 0.000 2.432 188 G HA2 0.496 4.458 3.960 0.002 0.000 0.257 188 G HA3 0.496 4.458 3.960 0.002 0.000 0.257 188 G C -0.812 173.996 174.900 -0.152 0.000 1.238 188 G CA -0.034 45.080 45.100 0.024 0.000 0.838 188 G HN 0.784 nan 8.290 nan 0.000 0.547 189 H N -0.237 118.792 119.070 -0.068 0.000 2.821 189 H HA 0.286 4.843 4.556 0.003 0.000 0.373 189 H C -0.227 175.064 175.328 -0.061 0.000 1.165 189 H CA -0.717 55.317 56.048 -0.023 0.000 1.154 189 H CB 1.562 31.323 29.762 -0.002 0.000 1.765 189 H HN 0.536 nan 8.280 nan 0.000 0.549 190 E N 1.609 121.851 120.200 0.069 0.000 2.529 190 E HA -0.060 4.291 4.350 0.002 0.000 0.259 190 E C -0.237 176.375 176.600 0.020 0.000 0.966 190 E CA 0.393 56.804 56.400 0.019 0.000 0.937 190 E CB 0.821 30.531 29.700 0.016 0.000 0.923 190 E HN 0.256 nan 8.360 nan 0.000 0.468 191 K N 3.193 123.587 120.400 -0.010 0.000 2.262 191 K HA 0.186 4.507 4.320 0.002 0.000 0.282 191 K C -0.762 175.865 176.600 0.046 0.000 1.066 191 K CA -0.475 55.822 56.287 0.018 0.000 0.901 191 K CB 0.567 32.998 32.500 -0.115 0.000 1.089 191 K HN 0.343 nan 8.250 nan 0.000 0.476 192 V N 1.592 121.561 119.914 0.092 0.000 2.448 192 V HA 0.665 4.786 4.120 0.002 0.000 0.295 192 V C -0.068 176.158 176.094 0.221 0.000 1.025 192 V CA -1.049 61.316 62.300 0.107 0.000 0.859 192 V CB 1.200 33.033 31.823 0.016 0.000 0.988 192 V HN 0.796 nan 8.190 nan 0.000 0.431 193 A N 5.566 128.517 122.820 0.219 0.000 2.492 193 A HA 0.459 4.780 4.320 0.002 0.000 0.254 193 A C 0.702 178.275 177.584 -0.018 0.000 1.091 193 A CA -0.322 51.767 52.037 0.086 0.000 0.768 193 A CB -0.067 18.960 19.000 0.045 0.000 1.028 193 A HN 0.938 nan 8.150 nan 0.000 0.498 194 R N 1.284 121.733 120.500 -0.085 0.000 2.590 194 R HA 0.397 4.738 4.340 0.002 0.000 0.274 194 R C -0.735 175.521 176.300 -0.075 0.000 1.061 194 R CA 0.185 56.241 56.100 -0.072 0.000 1.081 194 R CB 0.334 30.587 30.300 -0.078 0.000 0.984 194 R HN 0.673 nan 8.270 nan 0.000 0.448 195 L N 2.124 123.317 121.223 -0.051 0.000 2.362 195 L HA 0.308 4.649 4.340 0.002 0.000 0.271 195 L C -0.143 176.704 176.870 -0.038 0.000 1.002 195 L CA -1.168 53.646 54.840 -0.043 0.000 0.818 195 L CB 1.931 43.972 42.059 -0.030 0.000 1.298 195 L HN 0.699 nan 8.230 nan 0.000 0.420 196 D N 0.793 121.171 120.400 -0.036 0.000 2.451 196 D HA 0.068 4.709 4.640 0.002 0.000 0.259 196 D C 0.671 176.957 176.300 -0.024 0.000 1.201 196 D CA -0.600 53.382 54.000 -0.030 0.000 1.028 196 D CB 0.826 41.608 40.800 -0.030 0.000 1.095 196 D HN 0.272 nan 8.370 nan 0.000 0.539 197 K N -1.189 119.199 120.400 -0.021 0.000 2.283 197 K HA -0.092 4.229 4.320 0.002 0.000 0.202 197 K C 1.472 178.063 176.600 -0.015 0.000 1.048 197 K CA 1.334 57.610 56.287 -0.017 0.000 0.948 197 K CB -0.120 32.371 32.500 -0.015 0.000 0.742 197 K HN 0.298 nan 8.250 nan 0.000 0.458 198 Q N -0.883 118.907 119.800 -0.016 0.000 2.403 198 Q HA 0.181 4.523 4.340 0.002 0.000 0.203 198 Q C 0.816 176.808 176.000 -0.014 0.000 0.932 198 Q CA 0.830 56.624 55.803 -0.014 0.000 0.945 198 Q CB 0.647 29.377 28.738 -0.014 0.000 1.045 198 Q HN 0.516 nan 8.270 nan 0.000 0.511 199 G N 1.176 109.966 108.800 -0.016 0.000 2.157 199 G HA2 -0.247 3.714 3.960 0.002 0.000 0.239 199 G HA3 -0.247 3.714 3.960 0.002 0.000 0.239 199 G C -0.065 174.824 174.900 -0.018 0.000 0.982 199 G CA 0.050 45.140 45.100 -0.016 0.000 0.650 199 G HN 0.434 nan 8.290 nan 0.000 0.527 200 N N 1.489 120.176 118.700 -0.021 0.000 2.509 200 N HA 0.540 5.281 4.740 0.002 0.000 0.287 200 N C -2.761 172.727 175.510 -0.037 0.000 1.121 200 N CA -1.710 51.325 53.050 -0.025 0.000 0.977 200 N CB 1.209 39.682 38.487 -0.023 0.000 1.167 200 N HN -0.022 nan 8.380 nan 0.000 0.476 201 P HA -0.054 nan 4.420 nan 0.000 0.262 201 P C -0.513 176.735 177.300 -0.086 0.000 1.182 201 P CA 0.105 63.160 63.100 -0.074 0.000 0.761 201 P CB 0.462 32.116 31.700 -0.077 0.000 0.795 202 V N 5.257 125.108 119.914 -0.105 0.000 2.715 202 V HA 0.056 4.178 4.120 0.002 0.000 0.299 202 V C 0.765 176.788 176.094 -0.119 0.000 1.054 202 V CA 0.626 62.868 62.300 -0.096 0.000 1.077 202 V CB 0.097 31.866 31.823 -0.090 0.000 0.972 202 V HN 0.491 nan 8.190 nan 0.000 0.484 203 K N 2.555 122.906 120.400 -0.083 0.000 2.375 203 K HA 0.441 4.762 4.320 0.002 0.000 0.249 203 K C -0.691 175.877 176.600 -0.052 0.000 0.942 203 K CA -0.888 55.354 56.287 -0.075 0.000 0.806 203 K CB 1.691 34.157 32.500 -0.056 0.000 1.227 203 K HN 0.831 nan 8.250 nan 0.000 0.430 204 D N 0.966 121.340 120.400 -0.043 0.000 2.380 204 D HA -0.060 4.582 4.640 0.002 0.000 0.254 204 D C 0.719 177.007 176.300 -0.021 0.000 1.288 204 D CA -0.174 53.810 54.000 -0.027 0.000 1.008 204 D CB 0.496 41.286 40.800 -0.017 0.000 1.099 204 D HN 0.547 nan 8.370 nan 0.000 0.537 205 K N -0.763 119.628 120.400 -0.015 0.000 2.360 205 K HA -0.138 4.184 4.320 0.002 0.000 0.201 205 K C 0.466 177.059 176.600 -0.011 0.000 1.046 205 K CA 1.282 57.561 56.287 -0.012 0.000 0.945 205 K CB -0.607 31.888 32.500 -0.009 0.000 0.750 205 K HN 0.376 nan 8.250 nan 0.000 0.464 206 N N -0.054 118.640 118.700 -0.011 0.000 2.203 206 N HA 0.124 4.866 4.740 0.002 0.000 0.207 206 N C 0.246 175.750 175.510 -0.010 0.000 1.130 206 N CA 0.175 53.220 53.050 -0.008 0.000 0.861 206 N CB 1.328 39.811 38.487 -0.005 0.000 1.005 206 N HN 0.413 nan 8.380 nan 0.000 0.507 207 G N 1.497 110.288 108.800 -0.015 0.000 2.157 207 G HA2 -0.315 3.646 3.960 0.002 0.000 0.248 207 G HA3 -0.315 3.646 3.960 0.002 0.000 0.248 207 G C 0.029 174.918 174.900 -0.018 0.000 0.979 207 G CA -0.233 44.856 45.100 -0.017 0.000 0.650 207 G HN 0.326 nan 8.290 nan 0.000 0.529 208 K N 1.293 121.683 120.400 -0.017 0.000 2.339 208 K HA 0.443 4.764 4.320 0.002 0.000 0.286 208 K C -2.231 174.342 176.600 -0.045 0.000 1.050 208 K CA -1.854 54.426 56.287 -0.012 0.000 0.956 208 K CB 0.794 33.296 32.500 0.004 0.000 0.990 208 K HN 0.002 nan 8.250 nan 0.000 0.475 209 P HA -0.074 nan 4.420 nan 0.000 0.265 209 P C -1.083 176.020 177.300 -0.328 0.000 1.193 209 P CA -0.163 62.810 63.100 -0.212 0.000 0.765 209 P CB 0.673 32.267 31.700 -0.176 0.000 0.823 210 V N 5.050 124.707 119.914 -0.429 0.000 2.483 210 V HA 0.406 4.527 4.120 0.002 0.000 0.295 210 V C -0.356 175.437 176.094 -0.502 0.000 1.035 210 V CA -0.220 61.898 62.300 -0.303 0.000 0.896 210 V CB 0.672 32.412 31.823 -0.138 0.000 0.986 210 V HN 0.434 nan 8.190 nan 0.000 0.447 211 Y N 2.855 123.212 120.300 0.096 0.000 2.633 211 Y HA 0.755 5.306 4.550 0.002 0.000 0.339 211 Y C 0.159 176.113 175.900 0.091 0.000 1.045 211 Y CA -1.162 57.006 58.100 0.113 0.000 1.098 211 Y CB 1.988 40.571 38.460 0.206 0.000 1.296 211 Y HN 0.636 nan 8.280 nan 0.000 0.494 212 K N 0.106 120.549 120.400 0.071 0.000 2.495 212 K HA 0.947 5.268 4.320 0.002 0.000 0.268 212 K C -1.572 174.576 176.600 -0.753 0.000 1.008 212 K CA -1.318 54.740 56.287 -0.383 0.000 0.882 212 K CB 2.015 34.373 32.500 -0.235 0.000 1.443 212 K HN 0.643 nan 8.250 nan 0.000 0.447 213 A N 0.950 123.059 122.820 -1.184 0.000 2.362 213 A HA 0.529 4.850 4.320 0.002 0.000 0.276 213 A C 0.441 177.809 177.584 -0.360 0.000 1.153 213 A CA 0.204 51.715 52.037 -0.877 0.000 0.813 213 A CB 0.209 18.599 19.000 -1.015 0.000 1.081 213 A HN 0.820 nan 8.150 nan 0.000 0.507 214 G N 1.198 109.913 108.800 -0.141 0.000 2.666 214 G HA2 0.457 4.418 3.960 0.002 0.000 0.207 214 G HA3 0.457 4.418 3.960 0.002 0.000 0.207 214 G C 0.362 175.313 174.900 0.085 0.000 1.481 214 G CA 0.140 45.219 45.100 -0.034 0.000 1.071 214 G HN 1.119 nan 8.290 nan 0.000 0.572 215 K N -0.107 120.341 120.400 0.080 0.000 2.168 215 K HA 0.434 4.756 4.320 0.002 0.000 0.258 215 K C -2.782 173.860 176.600 0.070 0.000 1.010 215 K CA -1.474 54.876 56.287 0.103 0.000 0.929 215 K CB 0.550 33.071 32.500 0.034 0.000 0.998 215 K HN 0.328 nan 8.250 nan 0.000 0.479 216 P HA 0.043 nan 4.420 nan 0.000 0.265 216 P C -0.263 176.953 177.300 -0.140 0.000 1.187 216 P CA 0.232 63.126 63.100 -0.342 0.000 0.766 216 P CB 0.234 31.778 31.700 -0.259 0.000 0.820 217 N N 1.872 120.508 118.700 -0.107 0.000 2.187 217 N HA 0.127 4.868 4.740 0.002 0.000 0.212 217 N C 1.107 176.615 175.510 -0.004 0.000 1.152 217 N CA 0.263 53.314 53.050 0.002 0.000 0.872 217 N CB -0.077 38.460 38.487 0.084 0.000 1.025 217 N HN 0.564 nan 8.380 nan 0.000 0.514 218 G N -0.723 108.043 108.800 -0.056 0.000 2.241 218 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 218 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 218 G C -0.491 174.323 174.900 -0.144 0.000 0.998 218 G CA -0.142 44.880 45.100 -0.131 0.000 0.621 218 G HN 0.308 nan 8.290 nan 0.000 0.519 219 W N 0.904 122.193 121.300 -0.018 0.000 2.218 219 W HA 0.702 5.364 4.660 0.002 0.000 0.326 219 W C 0.662 177.233 176.519 0.087 0.000 1.276 219 W CA -0.490 56.883 57.345 0.045 0.000 1.210 219 W CB 0.612 30.119 29.460 0.078 0.000 1.143 219 W HN 0.103 nan 8.180 nan 0.000 0.563 220 L N 4.123 125.546 121.223 0.333 0.000 2.370 220 L HA 0.751 5.092 4.340 0.002 0.000 0.266 220 L C -0.196 176.820 176.870 0.244 0.000 1.002 220 L CA -1.521 53.465 54.840 0.243 0.000 0.818 220 L CB 1.479 43.608 42.059 0.116 0.000 1.325 220 L HN 0.236 nan 8.230 nan 0.000 0.418 221 V N -1.341 118.672 119.914 0.165 0.000 2.914 221 V HA 0.502 4.623 4.120 0.002 0.000 0.314 221 V C -0.493 175.591 176.094 -0.017 0.000 1.084 221 V CA -0.819 61.520 62.300 0.066 0.000 0.963 221 V CB 1.925 33.728 31.823 -0.034 0.000 1.025 221 V HN 0.833 nan 8.190 nan 0.000 0.432 222 E N 2.693 122.845 120.200 -0.080 0.000 2.003 222 E HA 0.285 4.636 4.350 0.002 0.000 0.279 222 E C -0.546 175.994 176.600 -0.101 0.000 1.132 222 E CA -0.173 56.158 56.400 -0.115 0.000 0.888 222 E CB 0.457 30.041 29.700 -0.193 0.000 1.056 222 E HN 0.718 nan 8.360 nan 0.000 0.399 223 Q N 3.576 123.339 119.800 -0.062 0.000 2.359 223 Q HA 0.483 4.824 4.340 0.002 0.000 0.274 223 Q C -0.061 175.934 176.000 -0.008 0.000 1.074 223 Q CA 0.197 55.980 55.803 -0.032 0.000 0.810 223 Q CB 1.860 30.583 28.738 -0.024 0.000 1.342 223 Q HN 0.728 nan 8.270 nan 0.000 0.427 224 G N 1.554 110.374 108.800 0.033 0.000 2.593 224 G HA2 0.224 4.185 3.960 0.002 0.000 0.237 224 G HA3 0.224 4.185 3.960 0.002 0.000 0.237 224 G C 0.097 174.993 174.900 -0.006 0.000 1.312 224 G CA -0.053 45.079 45.100 0.054 0.000 0.896 224 G HN 1.799 nan 8.290 nan 0.000 0.574 225 G N -3.222 105.528 108.800 -0.084 0.000 2.484 225 G HA2 0.470 4.431 3.960 0.002 0.000 0.685 225 G HA3 0.470 4.431 3.960 0.002 0.000 0.685 225 G C -0.518 174.258 174.900 -0.206 0.000 1.294 225 G CA 0.171 45.146 45.100 -0.209 0.000 0.879 225 G HN 1.727 nan 8.290 nan 0.000 0.646 226 Y N 0.978 121.234 120.300 -0.072 0.000 2.457 226 Y HA 0.415 4.966 4.550 0.002 0.000 0.341 226 Y C -1.051 174.724 175.900 -0.209 0.000 1.240 226 Y CA -1.279 56.764 58.100 -0.095 0.000 1.437 226 Y CB 0.288 38.722 38.460 -0.044 0.000 1.328 226 Y HN 0.408 nan 8.280 nan 0.000 0.588 227 P HA 0.103 nan 4.420 nan 0.000 0.276 227 P C -2.418 174.906 177.300 0.040 0.000 1.230 227 P CA -1.666 61.358 63.100 -0.128 0.000 0.776 227 P CB 1.335 33.013 31.700 -0.037 0.000 0.888 228 P HA -0.038 nan 4.420 nan 0.000 0.220 228 P C 0.180 177.553 177.300 0.122 0.000 1.148 228 P CA 1.373 64.563 63.100 0.150 0.000 0.803 228 P CB 0.175 32.011 31.700 0.227 0.000 0.782 229 L N -1.629 119.690 121.223 0.161 0.000 2.455 229 L HA 0.735 5.076 4.340 0.002 0.000 0.264 229 L C -1.631 175.407 176.870 0.280 0.000 0.968 229 L CA -1.031 53.873 54.840 0.107 0.000 0.827 229 L CB 1.841 43.775 42.059 -0.207 0.000 1.317 229 L HN -0.244 nan 8.230 nan 0.000 0.407 230 A N 4.107 127.054 122.820 0.212 0.000 2.455 230 A HA 0.772 5.094 4.320 0.002 0.000 0.300 230 A C -1.754 175.893 177.584 0.104 0.000 1.040 230 A CA -0.338 51.800 52.037 0.170 0.000 0.697 230 A CB 0.900 19.939 19.000 0.066 0.000 1.265 230 A HN 0.536 nan 8.150 nan 0.000 0.407 231 F N 1.408 121.106 119.950 -0.419 0.000 2.444 231 F HA 0.678 5.206 4.527 0.002 0.000 0.342 231 F C 0.964 176.066 175.800 -1.164 0.000 1.121 231 F CA 0.058 57.576 58.000 -0.803 0.000 0.997 231 F CB 2.623 41.101 39.000 -0.870 0.000 1.130 231 F HN 0.904 nan 8.300 nan 0.000 0.454 232 G N 2.204 110.311 108.800 -1.155 0.000 2.606 232 G HA2 0.624 4.585 3.960 0.002 0.000 0.300 232 G HA3 0.624 4.585 3.960 0.002 0.000 0.300 232 G C -2.231 172.246 174.900 -0.706 0.000 1.360 232 G CA -0.648 43.965 45.100 -0.811 0.000 0.783 232 G HN 0.289 nan 8.290 nan 0.000 0.484 233 F N 0.200 120.288 119.950 0.230 0.000 2.520 233 F HA 0.828 5.356 4.527 0.002 0.000 0.322 233 F C 0.463 176.521 175.800 0.429 0.000 1.103 233 F CA -0.811 57.421 58.000 0.386 0.000 0.926 233 F CB 2.695 41.920 39.000 0.375 0.000 1.154 233 F HN 0.500 nan 8.300 nan 0.000 0.453 234 S N 0.844 116.879 115.700 0.559 0.000 2.543 234 S HA 0.512 4.983 4.470 0.002 0.000 0.273 234 S C 0.037 174.747 174.600 0.182 0.000 1.152 234 S CA -0.091 58.287 58.200 0.295 0.000 0.910 234 S CB 1.278 64.569 63.200 0.151 0.000 1.105 234 S HN 1.555 nan 8.310 nan 0.000 0.465 235 G N 2.305 111.164 108.800 0.098 0.000 2.283 235 G HA2 0.056 4.017 3.960 0.002 0.000 0.280 235 G HA3 0.056 4.017 3.960 0.002 0.000 0.280 235 G C 1.396 176.337 174.900 0.068 0.000 1.029 235 G CA 1.099 46.229 45.100 0.050 0.000 0.840 235 G HN 2.323 nan 8.290 nan 0.000 0.505 236 G N -2.219 106.631 108.800 0.083 0.000 2.143 236 G HA2 -0.153 3.809 3.960 0.002 0.000 0.249 236 G HA3 -0.153 3.809 3.960 0.002 0.000 0.249 236 G C 0.182 175.250 174.900 0.279 0.000 0.981 236 G CA 0.550 45.711 45.100 0.101 0.000 0.665 236 G HN 1.432 nan 8.290 nan 0.000 0.528 237 L N -0.375 121.055 121.223 0.346 0.000 2.381 237 L HA 0.700 5.042 4.340 0.002 0.000 0.268 237 L C 0.159 177.393 176.870 0.608 0.000 0.997 237 L CA -1.433 53.647 54.840 0.399 0.000 0.818 237 L CB 1.651 43.843 42.059 0.222 0.000 1.310 237 L HN 0.076 nan 8.230 nan 0.000 0.416 238 F N 3.994 124.209 119.950 0.443 0.000 2.443 238 F HA 0.466 4.994 4.527 0.002 0.000 0.353 238 F C -0.529 175.343 175.800 0.121 0.000 1.101 238 F CA -0.543 57.579 58.000 0.203 0.000 1.226 238 F CB 0.351 39.554 39.000 0.338 0.000 1.140 238 F HN 0.313 nan 8.300 nan 0.000 0.557 239 Y N 4.211 124.008 120.300 -0.838 0.000 2.597 239 Y HA 0.761 5.312 4.550 0.002 0.000 0.340 239 Y C -1.833 173.485 175.900 -0.971 0.000 1.097 239 Y CA -2.038 55.583 58.100 -0.798 0.000 1.037 239 Y CB 0.962 39.200 38.460 -0.370 0.000 1.305 239 Y HN 0.461 nan 8.280 nan 0.000 0.463 240 I N 2.963 123.154 120.570 -0.632 0.000 2.436 240 I HA 0.435 4.606 4.170 0.002 0.000 0.289 240 I C -0.890 175.128 176.117 -0.165 0.000 1.010 240 I CA -0.869 60.065 61.300 -0.610 0.000 1.098 240 I CB 2.048 39.584 38.000 -0.774 0.000 1.266 240 I HN 0.651 nan 8.210 nan 0.000 0.434 241 K N 5.515 125.889 120.400 -0.044 0.000 2.426 241 K HA 0.819 5.141 4.320 0.002 0.000 0.254 241 K C -1.391 175.196 176.600 -0.022 0.000 0.936 241 K CA -0.481 55.816 56.287 0.016 0.000 0.801 241 K CB 2.065 34.628 32.500 0.106 0.000 1.139 241 K HN 0.713 nan 8.250 nan 0.000 0.424 242 A N 4.153 126.946 122.820 -0.046 0.000 2.318 242 A HA 0.484 4.805 4.320 0.002 0.000 0.324 242 A C -1.034 176.545 177.584 -0.009 0.000 1.170 242 A CA -0.808 51.206 52.037 -0.038 0.000 0.810 242 A CB 0.699 19.656 19.000 -0.071 0.000 1.198 242 A HN 0.904 nan 8.150 nan 0.000 0.484 243 N N 0.334 119.053 118.700 0.033 0.000 2.272 243 N HA 0.602 5.343 4.740 0.002 0.000 0.305 243 N C -1.194 174.392 175.510 0.128 0.000 1.103 243 N CA -0.296 52.792 53.050 0.063 0.000 0.791 243 N CB 2.026 40.555 38.487 0.071 0.000 1.356 243 N HN 0.565 nan 8.380 nan 0.000 0.486 244 S N 0.587 116.377 115.700 0.149 0.000 2.536 244 S HA 0.331 4.802 4.470 0.002 0.000 0.287 244 S C -2.007 172.702 174.600 0.181 0.000 1.101 244 S CA -0.649 57.686 58.200 0.225 0.000 0.950 244 S CB 1.506 64.860 63.200 0.258 0.000 1.056 244 S HN 0.574 nan 8.310 nan 0.000 0.481 245 D N 1.781 122.252 120.400 0.118 0.000 2.602 245 D HA 0.294 4.935 4.640 0.002 0.000 0.245 245 D C 0.609 176.837 176.300 -0.120 0.000 1.325 245 D CA -0.519 53.506 54.000 0.042 0.000 0.952 245 D CB 1.197 41.995 40.800 -0.004 0.000 1.317 245 D HN 0.702 nan 8.370 nan 0.000 0.577 246 R N 2.736 123.287 120.500 0.085 0.000 2.300 246 R HA 0.215 4.556 4.340 0.002 0.000 0.199 246 R C 0.524 176.919 176.300 0.159 0.000 0.920 246 R CA -0.292 55.875 56.100 0.111 0.000 1.046 246 R CB 0.385 30.913 30.300 0.380 0.000 0.984 246 R HN 0.021 nan 8.270 nan 0.000 0.493 247 K N 1.185 121.652 120.400 0.111 0.000 2.436 247 K HA -0.127 4.194 4.320 0.002 0.000 0.275 247 K C 0.272 176.902 176.600 0.050 0.000 0.999 247 K CA -0.267 55.997 56.287 -0.038 0.000 0.980 247 K CB 0.404 32.684 32.500 -0.367 0.000 0.919 247 K HN 0.307 nan 8.250 nan 0.000 0.484 248 W N 4.978 126.213 121.300 -0.109 0.000 2.408 248 W HA -0.110 4.552 4.660 0.003 0.000 0.311 248 W C 0.039 176.502 176.519 -0.094 0.000 1.190 248 W CA 0.344 57.640 57.345 -0.081 0.000 1.321 248 W CB 0.214 29.650 29.460 -0.040 0.000 1.143 248 W HN 0.390 nan 8.180 nan 0.000 0.501 249 L N 2.764 123.896 121.223 -0.152 0.000 2.262 249 L HA 0.318 4.659 4.340 0.002 0.000 0.288 249 L C 0.089 176.847 176.870 -0.186 0.000 1.035 249 L CA 0.150 54.845 54.840 -0.243 0.000 0.820 249 L CB 1.161 43.128 42.059 -0.155 0.000 1.204 249 L HN -0.272 nan 8.230 nan 0.000 0.424 250 T N 3.370 117.812 114.554 -0.188 0.000 2.934 250 T HA -0.015 4.337 4.350 0.002 0.000 0.306 250 T C -0.252 174.374 174.700 -0.124 0.000 1.042 250 T CA 0.323 62.333 62.100 -0.150 0.000 1.145 250 T CB 0.023 68.810 68.868 -0.135 0.000 0.982 250 T HN 0.594 nan 8.240 nan 0.000 0.544 251 D N 2.070 122.401 120.400 -0.116 0.000 2.380 251 D HA 0.325 4.966 4.640 0.002 0.000 0.230 251 D C 0.917 177.187 176.300 -0.049 0.000 1.154 251 D CA -0.479 53.476 54.000 -0.075 0.000 0.859 251 D CB 0.747 41.503 40.800 -0.074 0.000 1.045 251 D HN 0.540 nan 8.370 nan 0.000 0.495 252 K N 2.903 123.280 120.400 -0.038 0.000 2.365 252 K HA -0.077 4.245 4.320 0.002 0.000 0.199 252 K C 1.205 177.798 176.600 -0.012 0.000 1.045 252 K CA 1.027 57.288 56.287 -0.042 0.000 0.962 252 K CB -0.312 32.182 32.500 -0.010 0.000 0.759 252 K HN 0.447 nan 8.250 nan 0.000 0.469 253 D N 0.843 121.254 120.400 0.018 0.000 2.363 253 D HA -0.048 4.593 4.640 0.002 0.000 0.220 253 D C -0.132 176.185 176.300 0.029 0.000 0.994 253 D CA 0.481 54.505 54.000 0.040 0.000 0.890 253 D CB 0.080 40.912 40.800 0.054 0.000 0.906 253 D HN 0.508 nan 8.370 nan 0.000 0.530 254 D N 0.809 121.225 120.400 0.026 0.000 2.468 254 D HA 0.056 4.697 4.640 0.002 0.000 0.218 254 D C -0.144 176.203 176.300 0.079 0.000 1.155 254 D CA -0.366 53.668 54.000 0.057 0.000 0.924 254 D CB 0.012 40.860 40.800 0.081 0.000 1.029 254 D HN -0.113 nan 8.370 nan 0.000 0.515 255 R N 2.970 123.514 120.500 0.073 0.000 4.518 255 R HA 0.150 4.491 4.340 0.002 0.000 0.243 255 R C -0.066 176.334 176.300 0.167 0.000 1.720 255 R CA -0.443 55.751 56.100 0.156 0.000 1.526 255 R CB -0.177 30.122 30.300 -0.002 0.000 1.425 255 R HN 0.330 nan 8.270 nan 0.000 0.787 256 C N 2.259 121.677 119.300 0.197 0.000 2.459 256 C HA 0.250 4.711 4.460 0.002 0.000 0.358 256 C C -0.247 174.693 174.990 -0.083 0.000 1.162 256 C CA -0.324 58.735 59.018 0.068 0.000 1.559 256 C CB -1.537 26.257 27.740 0.090 0.000 2.132 256 C HN 0.564 nan 8.230 nan 0.000 0.536 257 N N 3.532 122.103 118.700 -0.215 0.000 2.571 257 N HA 0.518 5.259 4.740 0.002 0.000 0.286 257 N C -0.494 174.856 175.510 -0.267 0.000 1.138 257 N CA -0.051 52.739 53.050 -0.433 0.000 0.859 257 N CB 1.632 39.596 38.487 -0.871 0.000 1.414 257 N HN 0.786 nan 8.380 nan 0.000 0.529 258 A N 2.851 125.536 122.820 -0.226 0.000 2.511 258 A HA 0.213 4.534 4.320 0.002 0.000 0.242 258 A C 0.285 177.735 177.584 -0.224 0.000 1.069 258 A CA -0.136 51.791 52.037 -0.183 0.000 0.763 258 A CB 0.031 18.936 19.000 -0.159 0.000 1.001 258 A HN 0.701 nan 8.150 nan 0.000 0.498 259 N N 3.015 121.602 118.700 -0.188 0.000 2.419 259 N HA 0.263 5.005 4.740 0.002 0.000 0.264 259 N C -1.810 173.563 175.510 -0.229 0.000 1.031 259 N CA -2.284 50.641 53.050 -0.208 0.000 0.951 259 N CB 1.497 39.904 38.487 -0.135 0.000 1.101 259 N HN 0.271 nan 8.380 nan 0.000 0.488 260 P HA -0.010 nan 4.420 nan 0.000 0.223 260 P C 0.997 178.204 177.300 -0.156 0.000 1.151 260 P CA 0.757 63.685 63.100 -0.287 0.000 0.787 260 P CB 0.150 31.585 31.700 -0.440 0.000 0.788 261 G N -0.016 108.708 108.800 -0.126 0.000 2.572 261 G HA2 -0.117 3.844 3.960 0.002 0.000 0.216 261 G HA3 -0.117 3.844 3.960 0.002 0.000 0.216 261 G C 1.540 176.403 174.900 -0.063 0.000 1.133 261 G CA 0.333 45.391 45.100 -0.070 0.000 0.791 261 G HN 0.294 nan 8.290 nan 0.000 0.538 262 K N -0.705 119.648 120.400 -0.078 0.000 2.435 262 K HA 0.118 4.439 4.320 0.002 0.000 0.199 262 K C -0.051 176.510 176.600 -0.064 0.000 1.153 262 K CA 0.203 56.453 56.287 -0.062 0.000 0.974 262 K CB 0.983 33.448 32.500 -0.059 0.000 0.997 262 K HN 0.065 nan 8.250 nan 0.000 0.547 263 T N 3.730 118.234 114.554 -0.083 0.000 2.749 263 T HA 0.303 4.654 4.350 0.002 0.000 0.287 263 T C -2.677 171.980 174.700 -0.072 0.000 0.970 263 T CA -1.769 60.284 62.100 -0.078 0.000 0.980 263 T CB 1.691 70.500 68.868 -0.098 0.000 0.924 263 T HN -0.147 nan 8.240 nan 0.000 0.456 264 P HA 0.156 nan 4.420 nan 0.000 0.272 264 P C -0.193 177.074 177.300 -0.054 0.000 1.223 264 P CA -0.572 62.498 63.100 -0.050 0.000 0.784 264 P CB 0.412 32.089 31.700 -0.038 0.000 0.923 265 V N 4.940 124.822 119.914 -0.054 0.000 2.617 265 V HA -0.090 4.031 4.120 0.002 0.000 0.304 265 V C 1.315 177.386 176.094 -0.037 0.000 1.040 265 V CA 0.761 63.031 62.300 -0.050 0.000 1.149 265 V CB -0.623 31.172 31.823 -0.047 0.000 0.914 265 V HN 0.657 nan 8.190 nan 0.000 0.487 266 M N 2.245 121.822 119.600 -0.037 0.000 2.762 266 M HA -0.163 4.318 4.480 0.002 0.000 0.190 266 M C -0.028 176.254 176.300 -0.031 0.000 0.586 266 M CA 1.067 56.348 55.300 -0.032 0.000 0.620 266 M CB -1.414 31.171 32.600 -0.026 0.000 2.269 266 M HN 0.639 nan 8.290 nan 0.000 0.563 267 K N 0.410 120.789 120.400 -0.035 0.000 2.414 267 K HA 0.585 4.906 4.320 0.002 0.000 0.251 267 K C -2.325 174.255 176.600 -0.034 0.000 1.037 267 K CA -1.541 54.727 56.287 -0.031 0.000 0.980 267 K CB 1.073 33.554 32.500 -0.031 0.000 1.280 267 K HN 0.051 nan 8.250 nan 0.000 0.451 268 P HA 0.061 nan 4.420 nan 0.000 0.268 268 P C -0.345 176.938 177.300 -0.027 0.000 1.205 268 P CA -0.671 62.413 63.100 -0.028 0.000 0.771 268 P CB 0.476 32.166 31.700 -0.015 0.000 0.858 269 L N 4.118 125.320 121.223 -0.034 0.000 2.290 269 L HA 0.457 4.798 4.340 0.002 0.000 0.284 269 L C 0.069 176.932 176.870 -0.012 0.000 1.078 269 L CA 0.568 55.390 54.840 -0.030 0.000 0.815 269 L CB 0.125 42.156 42.059 -0.047 0.000 1.162 269 L HN 0.508 nan 8.230 nan 0.000 0.435 270 T N 1.193 115.745 114.554 -0.003 0.000 2.893 270 T HA 0.823 5.175 4.350 0.002 0.000 0.291 270 T C -0.008 174.702 174.700 0.017 0.000 1.028 270 T CA -0.139 61.968 62.100 0.012 0.000 0.995 270 T CB 1.541 70.413 68.868 0.007 0.000 1.051 270 T HN 0.737 nan 8.240 nan 0.000 0.470 271 S N 0.987 116.709 115.700 0.036 0.000 2.694 271 S HA 0.434 4.905 4.470 0.002 0.000 0.286 271 S C 1.139 175.742 174.600 0.006 0.000 1.080 271 S CA -0.534 57.689 58.200 0.040 0.000 0.953 271 S CB 0.805 64.055 63.200 0.084 0.000 1.313 271 S HN 0.895 nan 8.310 nan 0.000 0.555 272 E N -0.607 119.588 120.200 -0.008 0.000 2.150 272 E HA -0.087 4.264 4.350 0.002 0.000 0.193 272 E C 0.677 177.053 176.600 -0.374 0.000 0.985 272 E CA 1.187 57.467 56.400 -0.200 0.000 0.814 272 E CB -0.090 29.468 29.700 -0.237 0.000 0.752 272 E HN 0.738 nan 8.360 nan 0.000 0.466 273 Y N -0.840 119.492 120.300 0.053 0.000 2.423 273 Y HA 0.345 4.897 4.550 0.002 0.000 0.257 273 Y C 0.284 176.229 175.900 0.074 0.000 1.087 273 Y CA -0.377 57.762 58.100 0.065 0.000 1.258 273 Y CB 0.973 39.467 38.460 0.056 0.000 1.237 273 Y HN -0.267 nan 8.280 nan 0.000 0.517 274 K N 0.655 121.175 120.400 0.200 0.000 2.281 274 K HA 0.839 5.160 4.320 0.002 0.000 0.242 274 K C -0.960 175.706 176.600 0.109 0.000 0.971 274 K CA -0.894 55.489 56.287 0.159 0.000 0.834 274 K CB 2.176 34.770 32.500 0.157 0.000 1.181 274 K HN -0.031 nan 8.250 nan 0.000 0.435 275 A N 0.574 123.455 122.820 0.101 0.000 2.475 275 A HA 0.630 4.951 4.320 0.002 0.000 0.301 275 A C -1.315 176.290 177.584 0.035 0.000 1.059 275 A CA -0.617 51.455 52.037 0.058 0.000 0.710 275 A CB 1.975 21.010 19.000 0.060 0.000 1.288 275 A HN 0.432 nan 8.150 nan 0.000 0.408 276 S N 0.424 116.119 115.700 -0.008 0.000 2.672 276 S HA 0.722 5.193 4.470 0.002 0.000 0.291 276 S C -0.950 173.616 174.600 -0.056 0.000 1.145 276 S CA -0.220 57.951 58.200 -0.049 0.000 1.013 276 S CB 1.052 64.187 63.200 -0.110 0.000 1.017 276 S HN 0.842 nan 8.310 nan 0.000 0.487 277 T N 5.492 120.014 114.554 -0.054 0.000 2.848 277 T HA 0.462 4.814 4.350 0.002 0.000 0.285 277 T C -0.501 174.159 174.700 -0.067 0.000 0.995 277 T CA -0.586 61.481 62.100 -0.055 0.000 0.970 277 T CB 0.783 69.626 68.868 -0.042 0.000 0.976 277 T HN 0.530 nan 8.240 nan 0.000 0.441 278 I N 3.165 123.690 120.570 -0.075 0.000 2.322 278 I HA 0.275 4.446 4.170 0.002 0.000 0.292 278 I C 1.322 177.402 176.117 -0.061 0.000 1.060 278 I CA -0.399 60.856 61.300 -0.076 0.000 1.309 278 I CB 0.313 38.252 38.000 -0.101 0.000 1.415 278 I HN 0.833 nan 8.210 nan 0.000 0.492 279 A N 6.497 129.280 122.820 -0.062 0.000 2.072 279 A HA -0.004 4.317 4.320 0.002 0.000 0.216 279 A C 0.418 178.025 177.584 0.039 0.000 1.156 279 A CA 0.829 52.842 52.037 -0.040 0.000 0.701 279 A CB 0.136 19.090 19.000 -0.076 0.000 0.816 279 A HN 0.648 nan 8.150 nan 0.000 0.458 280 Y N -1.105 119.095 120.300 -0.167 0.000 2.521 280 Y HA 0.515 5.066 4.550 0.002 0.000 0.328 280 Y C -1.499 174.296 175.900 -0.175 0.000 1.151 280 Y CA -1.282 56.725 58.100 -0.155 0.000 1.054 280 Y CB 1.050 39.401 38.460 -0.182 0.000 1.338 280 Y HN 0.027 nan 8.280 nan 0.000 0.453 281 K N 4.907 124.828 120.400 -0.798 0.000 2.469 281 K HA 0.745 5.066 4.320 0.002 0.000 0.254 281 K C -2.210 173.956 176.600 -0.724 0.000 0.939 281 K CA -1.110 54.831 56.287 -0.576 0.000 0.812 281 K CB 3.015 35.363 32.500 -0.254 0.000 1.301 281 K HN 0.497 nan 8.250 nan 0.000 0.433 282 L N 2.856 123.946 121.223 -0.221 0.000 2.470 282 L HA 0.462 4.803 4.340 0.002 0.000 0.268 282 L C -2.890 174.120 176.870 0.233 0.000 0.964 282 L CA -1.771 53.100 54.840 0.052 0.000 0.839 282 L CB 1.962 44.239 42.059 0.363 0.000 1.276 282 L HN 0.360 nan 8.230 nan 0.000 0.403 283 P HA 0.060 nan 4.420 nan 0.000 0.266 283 P C 0.382 177.875 177.300 0.321 0.000 1.195 283 P CA 0.190 63.425 63.100 0.226 0.000 0.768 283 P CB 0.292 32.083 31.700 0.151 0.000 0.838 284 F N 3.962 124.036 119.950 0.207 0.000 2.154 284 F HA -0.266 4.262 4.527 0.002 0.000 0.301 284 F C 2.066 177.956 175.800 0.151 0.000 1.087 284 F CA 2.142 60.262 58.000 0.201 0.000 1.274 284 F CB -0.424 38.629 39.000 0.088 0.000 1.009 284 F HN 0.351 nan 8.300 nan 0.000 0.485 285 A N -0.813 122.164 122.820 0.263 0.000 2.121 285 A HA -0.146 4.176 4.320 0.002 0.000 0.218 285 A C 1.740 179.353 177.584 0.049 0.000 1.154 285 A CA 1.696 53.813 52.037 0.133 0.000 0.679 285 A CB -0.683 18.401 19.000 0.139 0.000 0.795 285 A HN 0.485 nan 8.150 nan 0.000 0.458 286 D N -1.850 118.600 120.400 0.083 0.000 2.339 286 D HA 0.089 4.730 4.640 0.002 0.000 0.217 286 D C -0.322 175.979 176.300 0.002 0.000 1.050 286 D CA -0.039 53.991 54.000 0.050 0.000 0.856 286 D CB 0.056 40.909 40.800 0.089 0.000 0.922 286 D HN 0.454 nan 8.370 nan 0.000 0.518 287 F N 2.630 122.493 119.950 -0.145 0.000 2.472 287 F HA 0.212 4.741 4.527 0.003 0.000 0.364 287 F C -2.110 173.471 175.800 -0.366 0.000 1.090 287 F CA -2.143 55.713 58.000 -0.240 0.000 1.188 287 F CB 0.880 39.736 39.000 -0.241 0.000 1.105 287 F HN -0.265 nan 8.300 nan 0.000 0.536 288 P HA 0.038 nan 4.420 nan 0.000 0.268 288 P C -1.206 175.914 177.300 -0.301 0.000 1.205 288 P CA 0.021 62.840 63.100 -0.469 0.000 0.771 288 P CB 0.562 31.780 31.700 -0.803 0.000 0.858 289 K N 1.954 122.190 120.400 -0.273 0.000 2.221 289 K HA 0.273 4.594 4.320 0.002 0.000 0.243 289 K C 0.007 176.370 176.600 -0.395 0.000 0.968 289 K CA -0.583 55.524 56.287 -0.300 0.000 0.846 289 K CB 0.590 32.963 32.500 -0.212 0.000 1.141 289 K HN 0.403 nan 8.250 nan 0.000 0.434 290 D N -0.271 119.761 120.400 -0.613 0.000 2.772 290 D HA -0.169 4.472 4.640 0.002 0.000 0.233 290 D C -0.186 175.674 176.300 -0.733 0.000 1.143 290 D CA 0.969 54.531 54.000 -0.729 0.000 0.700 290 D CB -1.551 39.119 40.800 -0.217 0.000 1.076 290 D HN 0.696 nan 8.370 nan 0.000 0.430 291 C N -3.795 114.936 119.300 -0.949 0.000 3.288 291 C HA 0.708 5.170 4.460 0.002 0.000 0.318 291 C C -0.542 174.226 174.990 -0.370 0.000 1.356 291 C CA -1.618 57.154 59.018 -0.411 0.000 1.359 291 C CB 0.818 28.464 27.740 -0.155 0.000 1.688 291 C HN 0.205 nan 8.230 nan 0.000 0.467 292 W N 1.496 122.876 121.300 0.133 0.000 2.311 292 W HA 0.672 5.333 4.660 0.001 0.000 0.310 292 W C -0.098 176.450 176.519 0.047 0.000 1.274 292 W CA -0.405 57.054 57.345 0.189 0.000 1.215 292 W CB 0.826 30.525 29.460 0.398 0.000 1.227 292 W HN 0.499 nan 8.180 nan 0.000 0.523 293 I N 3.465 124.139 120.570 0.174 0.000 2.378 293 I HA 0.282 4.453 4.170 0.002 0.000 0.291 293 I C -0.036 175.993 176.117 -0.146 0.000 0.992 293 I CA -0.646 60.599 61.300 -0.092 0.000 1.154 293 I CB 1.604 39.365 38.000 -0.399 0.000 1.315 293 I HN 0.180 nan 8.210 nan 0.000 0.448 294 T N 6.073 120.517 114.554 -0.182 0.000 2.771 294 T HA 0.512 4.863 4.350 0.002 0.000 0.281 294 T C -0.548 173.930 174.700 -0.369 0.000 0.982 294 T CA -0.261 61.730 62.100 -0.181 0.000 0.978 294 T CB 0.388 69.264 68.868 0.015 0.000 0.930 294 T HN 0.080 nan 8.240 nan 0.000 0.447 295 F N 2.515 122.327 119.950 -0.230 0.000 2.420 295 F HA 0.518 5.046 4.527 0.002 0.000 0.342 295 F C 1.035 176.803 175.800 -0.053 0.000 1.113 295 F CA -0.983 56.937 58.000 -0.133 0.000 1.059 295 F CB 1.243 40.111 39.000 -0.221 0.000 1.128 295 F HN 0.204 nan 8.300 nan 0.000 0.475 296 R N 2.487 123.133 120.500 0.244 0.000 2.393 296 R HA 0.699 5.040 4.340 0.002 0.000 0.315 296 R C -1.605 174.854 176.300 0.265 0.000 0.952 296 R CA -0.779 55.440 56.100 0.198 0.000 0.842 296 R CB 2.039 32.398 30.300 0.098 0.000 1.163 296 R HN 0.392 nan 8.270 nan 0.000 0.450 297 V N 2.873 122.970 119.914 0.305 0.000 2.487 297 V HA 0.231 4.352 4.120 0.002 0.000 0.298 297 V C -0.800 175.447 176.094 0.255 0.000 1.028 297 V CA -0.914 61.561 62.300 0.291 0.000 0.860 297 V CB 1.579 33.599 31.823 0.328 0.000 0.991 297 V HN 0.717 nan 8.190 nan 0.000 0.427 298 H N 4.834 123.945 119.070 0.068 0.000 2.466 298 H HA 0.737 5.294 4.556 0.002 0.000 0.338 298 H C -0.977 174.279 175.328 -0.119 0.000 1.091 298 H CA -0.507 55.543 56.048 0.005 0.000 1.207 298 H CB 1.280 31.033 29.762 -0.016 0.000 1.466 298 H HN 0.603 nan 8.280 nan 0.000 0.493 299 I N 4.587 124.722 120.570 -0.725 0.000 2.436 299 I HA 0.197 4.368 4.170 0.002 0.000 0.289 299 I C -0.804 174.804 176.117 -0.848 0.000 1.010 299 I CA -0.887 59.928 61.300 -0.809 0.000 1.098 299 I CB 1.803 39.083 38.000 -1.201 0.000 1.266 299 I HN 0.574 nan 8.210 nan 0.000 0.434 300 D N 6.133 126.231 120.400 -0.503 0.000 2.373 300 D HA 0.201 4.843 4.640 0.002 0.000 0.227 300 D C -0.762 175.379 176.300 -0.266 0.000 1.091 300 D CA -0.175 53.669 54.000 -0.260 0.000 0.840 300 D CB 0.956 41.736 40.800 -0.034 0.000 1.060 300 D HN 0.243 nan 8.370 nan 0.000 0.502 301 W N 1.477 122.743 121.300 -0.057 0.000 2.190 301 W HA 0.092 4.753 4.660 0.002 0.000 0.330 301 W C 1.214 177.706 176.519 -0.045 0.000 1.299 301 W CA -0.329 56.974 57.345 -0.069 0.000 1.215 301 W CB 0.394 29.859 29.460 0.008 0.000 1.147 301 W HN 0.079 nan 8.180 nan 0.000 0.563 302 T N 2.464 117.112 114.554 0.157 0.000 2.946 302 T HA 0.107 4.458 4.350 0.002 0.000 0.311 302 T C -0.070 174.517 174.700 -0.188 0.000 1.063 302 T CA -0.310 61.722 62.100 -0.114 0.000 1.139 302 T CB 0.268 68.952 68.868 -0.306 0.000 0.994 302 T HN 0.128 nan 8.240 nan 0.000 0.547 303 V N 4.407 124.182 119.914 -0.230 0.000 2.370 303 V HA 0.380 4.502 4.120 0.002 0.000 0.279 303 V C -0.689 175.264 176.094 -0.236 0.000 1.029 303 V CA -0.722 61.512 62.300 -0.110 0.000 0.870 303 V CB 0.279 32.100 31.823 -0.003 0.000 0.984 303 V HN 0.729 nan 8.190 nan 0.000 0.451 304 Y N 1.632 122.012 120.300 0.134 0.000 2.496 304 Y HA 0.596 5.147 4.550 0.002 0.000 0.331 304 Y C 1.304 177.254 175.900 0.084 0.000 1.140 304 Y CA -0.670 57.504 58.100 0.124 0.000 1.166 304 Y CB 1.549 40.111 38.460 0.170 0.000 1.249 304 Y HN 0.608 nan 8.280 nan 0.000 0.479 305 G N 1.158 110.091 108.800 0.220 0.000 3.440 305 G HA2 0.220 4.182 3.960 0.002 0.000 0.263 305 G HA3 0.220 4.182 3.960 0.002 0.000 0.263 305 G C 0.217 175.105 174.900 -0.021 0.000 1.236 305 G CA -0.151 44.998 45.100 0.081 0.000 0.927 305 G HN 0.710 nan 8.290 nan 0.000 0.530 306 K N -0.886 119.513 120.400 -0.000 0.000 1.779 306 K HA -0.318 4.003 4.320 0.002 0.000 0.128 306 K C 1.340 177.548 176.600 -0.652 0.000 1.288 306 K CA 1.890 57.935 56.287 -0.404 0.000 0.398 306 K CB -0.769 31.381 32.500 -0.583 0.000 0.609 306 K HN 0.230 nan 8.250 nan 0.000 0.874 307 E N 0.683 120.258 120.200 -1.042 0.000 2.265 307 E HA -0.090 4.262 4.350 0.002 0.000 0.196 307 E C 1.729 178.167 176.600 -0.271 0.000 0.996 307 E CA 1.302 57.225 56.400 -0.794 0.000 0.832 307 E CB -0.089 29.209 29.700 -0.670 0.000 0.756 307 E HN 0.503 nan 8.360 nan 0.000 0.491 308 A N 0.586 123.297 122.820 -0.182 0.000 2.119 308 A HA -0.126 4.195 4.320 0.002 0.000 0.217 308 A C 0.597 178.203 177.584 0.036 0.000 1.153 308 A CA 0.835 52.841 52.037 -0.052 0.000 0.692 308 A CB -0.242 18.735 19.000 -0.040 0.000 0.799 308 A HN 0.266 nan 8.150 nan 0.000 0.458 309 E N -0.468 119.777 120.200 0.074 0.000 2.971 309 E HA -0.183 4.168 4.350 0.002 0.000 0.278 309 E C 0.091 176.812 176.600 0.200 0.000 1.009 309 E CA 0.588 57.101 56.400 0.189 0.000 0.862 309 E CB -2.522 27.324 29.700 0.244 0.000 1.436 309 E HN 0.830 nan 8.360 nan 0.000 0.434 310 T N -1.685 112.960 114.554 0.153 0.000 2.874 310 T HA 0.540 4.891 4.350 0.002 0.000 0.281 310 T C 0.523 175.321 174.700 0.163 0.000 0.994 310 T CA -0.913 61.263 62.100 0.128 0.000 1.015 310 T CB 1.444 70.353 68.868 0.070 0.000 1.028 310 T HN 0.064 nan 8.240 nan 0.000 0.523 311 I N 3.257 123.888 120.570 0.101 0.000 2.291 311 I HA 0.137 4.308 4.170 0.002 0.000 0.292 311 I C 1.220 177.333 176.117 -0.007 0.000 1.064 311 I CA -0.496 60.818 61.300 0.023 0.000 1.269 311 I CB 0.520 38.523 38.000 0.006 0.000 1.418 311 I HN 0.591 nan 8.210 nan 0.000 0.485 312 V N 5.910 125.808 119.914 -0.026 0.000 2.535 312 V HA 0.013 4.134 4.120 0.002 0.000 0.246 312 V C 0.973 177.051 176.094 -0.027 0.000 1.045 312 V CA 1.197 63.489 62.300 -0.012 0.000 1.058 312 V CB -0.184 31.642 31.823 0.005 0.000 0.689 312 V HN 0.704 nan 8.190 nan 0.000 0.461 313 K N 0.366 120.731 120.400 -0.058 0.000 2.550 313 K HA 0.363 4.684 4.320 0.002 0.000 0.252 313 K C -2.996 173.556 176.600 -0.080 0.000 0.943 313 K CA -1.848 54.410 56.287 -0.048 0.000 0.806 313 K CB 2.762 35.248 32.500 -0.023 0.000 1.289 313 K HN -0.063 nan 8.250 nan 0.000 0.435 314 P HA 0.119 nan 4.420 nan 0.000 0.272 314 P C -0.191 177.073 177.300 -0.059 0.000 1.240 314 P CA -0.161 62.900 63.100 -0.065 0.000 0.791 314 P CB 0.838 32.513 31.700 -0.041 0.000 0.978 315 G N 0.124 108.886 108.800 -0.063 0.000 2.532 315 G HA2 0.632 4.593 3.960 0.002 0.000 0.291 315 G HA3 0.632 4.593 3.960 0.002 0.000 0.291 315 G C -0.982 173.874 174.900 -0.073 0.000 1.349 315 G CA -0.718 44.342 45.100 -0.068 0.000 1.038 315 G HN 0.590 nan 8.290 nan 0.000 0.518 316 M N -0.418 119.118 119.600 -0.106 0.000 2.413 316 M HA 0.547 5.028 4.480 0.002 0.000 0.287 316 M C -2.319 173.906 176.300 -0.125 0.000 1.186 316 M CA -0.814 54.438 55.300 -0.079 0.000 0.927 316 M CB 2.359 34.947 32.600 -0.019 0.000 1.715 316 M HN 0.493 nan 8.290 nan 0.000 0.478 317 L N 3.473 124.635 121.223 -0.102 0.000 2.385 317 L HA 0.695 5.036 4.340 0.002 0.000 0.273 317 L C -1.802 175.052 176.870 -0.027 0.000 0.990 317 L CA 0.266 55.033 54.840 -0.122 0.000 0.821 317 L CB 2.023 43.982 42.059 -0.167 0.000 1.279 317 L HN 0.760 nan 8.230 nan 0.000 0.412 318 D N 2.990 123.412 120.400 0.037 0.000 2.787 318 D HA 0.710 5.351 4.640 0.002 0.000 0.246 318 D C -1.742 174.645 176.300 0.145 0.000 1.150 318 D CA -0.201 53.865 54.000 0.110 0.000 0.864 318 D CB 2.059 42.949 40.800 0.151 0.000 1.481 318 D HN 0.349 nan 8.370 nan 0.000 0.509 319 V N 3.851 123.870 119.914 0.174 0.000 2.686 319 V HA 0.569 4.690 4.120 0.002 0.000 0.306 319 V C -0.238 175.994 176.094 0.230 0.000 1.065 319 V CA -0.826 61.605 62.300 0.219 0.000 0.894 319 V CB 1.921 33.865 31.823 0.201 0.000 1.004 319 V HN 0.509 nan 8.190 nan 0.000 0.424 320 R N 3.552 124.174 120.500 0.203 0.000 2.711 320 R HA 0.746 5.087 4.340 0.002 0.000 0.284 320 R C -0.829 175.565 176.300 0.157 0.000 0.968 320 R CA -0.743 55.425 56.100 0.114 0.000 0.924 320 R CB 2.480 32.762 30.300 -0.031 0.000 1.162 320 R HN 0.727 nan 8.270 nan 0.000 0.465 321 M N 2.415 122.049 119.600 0.056 0.000 2.093 321 M HA 0.329 4.810 4.480 0.002 0.000 0.297 321 M C -1.779 174.445 176.300 -0.126 0.000 0.938 321 M CA -0.492 54.760 55.300 -0.080 0.000 0.920 321 M CB 1.508 34.126 32.600 0.030 0.000 1.517 321 M HN 0.480 nan 8.290 nan 0.000 0.427 322 D N 4.625 124.921 120.400 -0.174 0.000 2.362 322 D HA 0.686 5.327 4.640 0.002 0.000 0.247 322 D C -1.579 174.682 176.300 -0.064 0.000 1.050 322 D CA 0.384 54.275 54.000 -0.182 0.000 0.839 322 D CB 1.368 42.094 40.800 -0.123 0.000 1.283 322 D HN 0.535 nan 8.370 nan 0.000 0.477 323 Y N -1.029 119.193 120.300 -0.129 0.000 2.779 323 Y HA 0.526 5.078 4.550 0.002 0.000 0.340 323 Y C -1.308 174.554 175.900 -0.063 0.000 1.252 323 Y CA -1.432 56.609 58.100 -0.099 0.000 1.072 323 Y CB 0.455 38.813 38.460 -0.170 0.000 1.343 323 Y HN -0.013 nan 8.280 nan 0.000 0.450 324 Q N 1.640 121.549 119.800 0.182 0.000 2.288 324 Q HA 0.592 4.933 4.340 0.002 0.000 0.258 324 Q C -0.105 175.974 176.000 0.131 0.000 0.957 324 Q CA 0.835 56.690 55.803 0.087 0.000 0.919 324 Q CB 0.980 29.773 28.738 0.091 0.000 1.185 324 Q HN 0.892 nan 8.270 nan 0.000 0.408 328 K N 0.623 121.013 120.400 -0.017 0.000 2.426 328 K HA 0.814 5.135 4.320 0.002 0.000 0.251 328 K C -0.470 176.093 176.600 -0.061 0.000 0.941 328 K CA -0.392 55.875 56.287 -0.034 0.000 0.808 328 K CB 1.616 34.093 32.500 -0.039 0.000 1.265 328 K HN 0.544 nan 8.250 nan 0.000 0.432 329 K N 1.577 121.937 120.400 -0.068 0.000 2.416 329 K HA 0.356 4.677 4.320 0.002 0.000 0.283 329 K C -0.493 176.014 176.600 -0.156 0.000 1.037 329 K CA -0.137 56.087 56.287 -0.105 0.000 0.995 329 K CB 0.710 33.164 32.500 -0.078 0.000 0.938 329 K HN 0.450 nan 8.250 nan 0.000 0.475 330 V N 2.858 122.612 119.914 -0.267 0.000 2.815 330 V HA 0.492 4.613 4.120 0.002 0.000 0.314 330 V C -1.252 174.637 176.094 -0.343 0.000 1.064 330 V CA -0.450 61.670 62.300 -0.299 0.000 0.952 330 V CB 2.103 33.709 31.823 -0.363 0.000 1.020 330 V HN 0.852 nan 8.190 nan 0.000 0.439 331 S N 5.422 120.980 115.700 -0.237 0.000 2.707 331 S HA 0.566 5.037 4.470 0.002 0.000 0.312 331 S C -0.880 173.637 174.600 -0.137 0.000 1.116 331 S CA -0.829 57.255 58.200 -0.193 0.000 1.078 331 S CB 0.523 63.636 63.200 -0.144 0.000 0.997 331 S HN 0.713 nan 8.310 nan 0.000 0.477 332 K N 3.566 123.899 120.400 -0.112 0.000 2.227 332 K HA 0.209 4.530 4.320 0.002 0.000 0.280 332 K C -0.472 176.157 176.600 0.048 0.000 1.041 332 K CA -0.636 55.642 56.287 -0.014 0.000 0.905 332 K CB 0.628 33.147 32.500 0.031 0.000 1.068 332 K HN 0.659 nan 8.250 nan 0.000 0.470 333 H N 4.620 123.667 119.070 -0.039 0.000 2.923 333 H HA 0.110 4.667 4.556 0.002 0.000 0.251 333 H C 1.103 176.391 175.328 -0.067 0.000 1.741 333 H CA -0.586 55.439 56.048 -0.038 0.000 1.387 333 H CB -0.523 29.223 29.762 -0.027 0.000 1.740 333 H HN 0.624 nan 8.280 nan 0.000 0.544 334 I N 0.392 120.966 120.570 0.008 0.000 2.617 334 I HA 0.053 4.225 4.170 0.002 0.000 0.256 334 I C -0.245 175.714 176.117 -0.263 0.000 1.167 334 I CA 0.332 61.440 61.300 -0.320 0.000 1.469 334 I CB 0.341 37.807 38.000 -0.889 0.000 1.098 334 I HN 0.017 nan 8.210 nan 0.000 0.436 335 V N 2.766 122.610 119.914 -0.117 0.000 2.409 335 V HA 0.279 4.401 4.120 0.002 0.000 0.290 335 V C -1.121 174.888 176.094 -0.142 0.000 1.017 335 V CA -0.496 61.745 62.300 -0.098 0.000 0.841 335 V CB 1.310 33.092 31.823 -0.068 0.000 1.003 335 V HN 0.145 nan 8.190 nan 0.000 0.426 336 D N 5.351 125.574 120.400 -0.295 0.000 2.500 336 D HA 0.174 4.815 4.640 0.002 0.000 0.219 336 D C 0.651 176.836 176.300 -0.192 0.000 1.137 336 D CA -0.067 53.624 54.000 -0.514 0.000 0.946 336 D CB -0.142 40.303 40.800 -0.591 0.000 1.022 336 D HN 0.548 nan 8.370 nan 0.000 0.518 337 N N 2.831 121.495 118.700 -0.060 0.000 2.705 337 N HA -0.189 4.553 4.740 0.002 0.000 0.255 337 N C -0.816 174.667 175.510 -0.045 0.000 1.008 337 N CA 0.607 53.643 53.050 -0.024 0.000 0.742 337 N CB -0.260 38.219 38.487 -0.012 0.000 0.906 337 N HN 0.605 nan 8.380 nan 0.000 0.541 338 E N 0.816 120.985 120.200 -0.052 0.000 2.194 338 E HA 0.196 4.548 4.350 0.002 0.000 0.284 338 E C 0.895 177.465 176.600 -0.050 0.000 1.035 338 E CA -0.145 56.223 56.400 -0.054 0.000 0.836 338 E CB 0.600 30.265 29.700 -0.059 0.000 1.070 338 E HN 0.417 nan 8.360 nan 0.000 0.401 339 K N 3.292 123.667 120.400 -0.042 0.000 2.451 339 K HA 0.272 4.594 4.320 0.002 0.000 0.280 339 K C 0.036 176.610 176.600 -0.043 0.000 1.020 339 K CA 0.271 56.534 56.287 -0.040 0.000 1.008 339 K CB 0.138 32.619 32.500 -0.031 0.000 0.917 339 K HN 0.632 nan 8.250 nan 0.000 0.478 340 I N 0.981 121.523 120.570 -0.047 0.000 2.882 340 I HA 0.333 4.504 4.170 0.002 0.000 0.298 340 I C -1.252 174.845 176.117 -0.033 0.000 1.462 340 I CA -1.082 60.191 61.300 -0.044 0.000 1.000 340 I CB 1.756 39.718 38.000 -0.064 0.000 1.340 340 I HN 0.597 nan 8.210 nan 0.000 0.462 341 L N 7.094 128.315 121.223 -0.004 0.000 2.281 341 L HA 0.536 4.877 4.340 0.002 0.000 0.285 341 L C -0.511 176.397 176.870 0.064 0.000 1.074 341 L CA -0.130 54.733 54.840 0.037 0.000 0.817 341 L CB 1.039 43.144 42.059 0.076 0.000 1.168 341 L HN 0.408 nan 8.230 nan 0.000 0.434 342 I N 3.349 123.982 120.570 0.104 0.000 2.611 342 I HA 0.697 4.869 4.170 0.002 0.000 0.287 342 I C -0.222 176.094 176.117 0.331 0.000 1.184 342 I CA 0.172 61.551 61.300 0.131 0.000 1.054 342 I CB 1.409 39.374 38.000 -0.057 0.000 1.257 342 I HN 0.732 nan 8.210 nan 0.000 0.435 343 G N 6.524 115.556 108.800 0.387 0.000 2.340 343 G HA2 0.213 4.174 3.960 0.002 0.000 0.282 343 G HA3 0.213 4.174 3.960 0.002 0.000 0.282 343 G C -1.812 173.336 174.900 0.413 0.000 1.312 343 G CA -1.074 44.310 45.100 0.474 0.000 0.942 343 G HN 0.648 nan 8.290 nan 0.000 0.495 344 R N -0.437 120.284 120.500 0.368 0.000 2.626 344 R HA 0.400 4.742 4.340 0.002 0.000 0.274 344 R C -1.026 175.060 176.300 -0.357 0.000 1.031 344 R CA -1.050 54.999 56.100 -0.085 0.000 0.898 344 R CB 1.794 32.092 30.300 -0.004 0.000 1.222 344 R HN 0.439 nan 8.270 nan 0.000 0.455 345 N N 2.116 120.427 118.700 -0.649 0.000 2.671 345 N HA 0.053 4.794 4.740 0.002 0.000 0.274 345 N C -1.307 174.163 175.510 -0.067 0.000 1.188 345 N CA 0.467 53.314 53.050 -0.340 0.000 1.065 345 N CB 0.122 38.477 38.487 -0.220 0.000 1.415 345 N HN 0.419 nan 8.380 nan 0.000 0.511 346 D N 0.160 120.530 120.400 -0.050 0.000 2.493 346 D HA 0.087 4.728 4.640 0.002 0.000 0.239 346 D C 0.974 177.289 176.300 0.025 0.000 1.049 346 D CA -0.468 53.438 54.000 -0.157 0.000 1.008 346 D CB 1.347 42.016 40.800 -0.218 0.000 1.398 346 D HN 0.275 nan 8.370 nan 0.000 0.513 347 E N 0.032 120.223 120.200 -0.014 0.000 2.106 347 E HA -0.079 4.272 4.350 0.002 0.000 0.192 347 E C -0.223 176.355 176.600 -0.037 0.000 0.984 347 E CA 1.294 57.733 56.400 0.066 0.000 0.806 347 E CB 0.239 29.970 29.700 0.051 0.000 0.750 347 E HN 0.355 nan 8.360 nan 0.000 0.458 348 D N -1.014 119.319 120.400 -0.112 0.000 2.437 348 D HA 0.337 4.979 4.640 0.002 0.000 0.259 348 D C 0.365 176.467 176.300 -0.331 0.000 1.118 348 D CA 0.177 54.089 54.000 -0.146 0.000 1.017 348 D CB 1.333 42.113 40.800 -0.032 0.000 1.120 348 D HN 0.250 nan 8.370 nan 0.000 0.541 349 G N -0.969 107.595 108.800 -0.393 0.000 2.945 349 G HA2 0.474 4.435 3.960 0.002 0.000 0.156 349 G HA3 0.474 4.435 3.960 0.002 0.000 0.156 349 G C -1.279 173.118 174.900 -0.838 0.000 1.375 349 G CA -0.157 44.510 45.100 -0.722 0.000 1.039 349 G HN 0.400 nan 8.290 nan 0.000 0.586 350 Y N -1.161 119.031 120.300 -0.180 0.000 2.512 350 Y HA 0.591 5.142 4.550 0.002 0.000 0.348 350 Y C -0.661 175.359 175.900 0.201 0.000 0.990 350 Y CA -0.994 57.043 58.100 -0.105 0.000 1.033 350 Y CB 2.129 40.262 38.460 -0.545 0.000 1.259 350 Y HN 0.714 nan 8.280 nan 0.000 0.461 351 Y N -0.085 120.378 120.300 0.271 0.000 2.581 351 Y HA 0.748 5.299 4.550 0.002 0.000 0.345 351 Y C -1.906 174.142 175.900 0.246 0.000 1.036 351 Y CA -2.120 56.142 58.100 0.270 0.000 1.042 351 Y CB 1.549 40.088 38.460 0.132 0.000 1.289 351 Y HN 0.540 nan 8.280 nan 0.000 0.471 352 F N 3.013 122.970 119.950 0.011 0.000 2.399 352 F HA 0.672 5.200 4.527 0.002 0.000 0.334 352 F C -0.876 174.751 175.800 -0.288 0.000 1.097 352 F CA -0.587 57.147 58.000 -0.443 0.000 1.076 352 F CB 1.174 39.881 39.000 -0.488 0.000 1.162 352 F HN 0.573 nan 8.300 nan 0.000 0.495 353 K N 5.954 125.615 120.400 -1.231 0.000 2.426 353 K HA 0.492 4.813 4.320 0.002 0.000 0.251 353 K C -1.583 174.227 176.600 -1.317 0.000 0.941 353 K CA -0.807 54.964 56.287 -0.859 0.000 0.808 353 K CB 2.551 34.792 32.500 -0.431 0.000 1.265 353 K HN 0.489 nan 8.250 nan 0.000 0.432 354 F N -1.195 118.248 119.950 -0.845 0.000 2.620 354 F HA 0.876 5.404 4.527 0.002 0.000 0.320 354 F C 0.080 175.439 175.800 -0.736 0.000 1.069 354 F CA -1.258 56.282 58.000 -0.766 0.000 0.953 354 F CB 1.085 39.720 39.000 -0.607 0.000 1.322 354 F HN 0.738 nan 8.300 nan 0.000 0.479 355 G N 0.857 109.317 108.800 -0.566 0.000 2.295 355 G HA2 0.210 4.172 3.960 0.002 0.000 0.155 355 G HA3 0.210 4.172 3.960 0.002 0.000 0.155 355 G C -2.029 172.655 174.900 -0.358 0.000 1.307 355 G CA -0.431 43.947 45.100 -1.204 0.000 1.140 355 G HN 0.822 nan 8.290 nan 0.000 0.470 356 I N 0.643 121.098 120.570 -0.191 0.000 2.418 356 I HA 0.500 4.671 4.170 0.002 0.000 0.287 356 I C -1.424 174.771 176.117 0.130 0.000 1.008 356 I CA -0.639 60.695 61.300 0.056 0.000 1.104 356 I CB 2.138 40.126 38.000 -0.020 0.000 1.264 356 I HN 0.527 nan 8.210 nan 0.000 0.438 357 Y N 6.709 127.045 120.300 0.060 0.000 2.426 357 Y HA 0.446 4.998 4.550 0.003 0.000 0.325 357 Y C -0.236 175.725 175.900 0.102 0.000 0.989 357 Y CA -0.767 57.370 58.100 0.062 0.000 1.284 357 Y CB 0.965 39.451 38.460 0.044 0.000 1.104 357 Y HN 0.493 nan 8.280 nan 0.000 0.481 358 R N 5.911 126.374 120.500 -0.063 0.000 2.202 358 R HA 0.615 4.956 4.340 0.002 0.000 0.334 358 R C -1.087 175.203 176.300 -0.018 0.000 1.036 358 R CA -0.401 55.712 56.100 0.022 0.000 0.878 358 R CB 0.387 30.687 30.300 0.001 0.000 1.067 358 R HN 0.544 nan 8.270 nan 0.000 0.457 359 V N 1.021 121.003 119.914 0.113 0.000 3.181 359 V HA 0.799 4.921 4.120 0.002 0.000 0.314 359 V C 0.662 176.827 176.094 0.118 0.000 1.173 359 V CA -0.308 62.076 62.300 0.141 0.000 1.052 359 V CB 1.384 33.378 31.823 0.284 0.000 1.123 359 V HN 0.866 nan 8.190 nan 0.000 0.454 360 G N 0.629 109.500 108.800 0.117 0.000 2.221 360 G HA2 -0.244 3.717 3.960 0.002 0.000 0.265 360 G HA3 -0.244 3.717 3.960 0.002 0.000 0.265 360 G C 0.232 175.173 174.900 0.069 0.000 1.041 360 G CA 1.176 46.329 45.100 0.088 0.000 0.807 360 G HN 2.112 nan 8.290 nan 0.000 0.502 361 D N -1.202 119.238 120.400 0.067 0.000 2.697 361 D HA -0.148 4.493 4.640 0.002 0.000 0.235 361 D C 0.361 176.683 176.300 0.037 0.000 1.167 361 D CA 1.773 55.802 54.000 0.049 0.000 0.656 361 D CB -1.028 39.803 40.800 0.052 0.000 1.025 361 D HN 1.025 nan 8.370 nan 0.000 0.419 362 S N -0.600 115.121 115.700 0.036 0.000 2.501 362 S HA 0.677 5.149 4.470 0.002 0.000 0.301 362 S C 0.878 175.489 174.600 0.018 0.000 1.096 362 S CA 0.183 58.401 58.200 0.030 0.000 1.063 362 S CB 1.486 64.713 63.200 0.046 0.000 1.042 362 S HN 0.362 nan 8.310 nan 0.000 0.494 363 T N 0.779 115.339 114.554 0.011 0.000 3.252 363 T HA 0.304 4.656 4.350 0.002 0.000 0.286 363 T C -0.023 174.677 174.700 -0.001 0.000 1.013 363 T CA -0.283 61.820 62.100 0.005 0.000 0.914 363 T CB -0.335 68.534 68.868 0.002 0.000 1.131 363 T HN 0.341 nan 8.240 nan 0.000 0.529 364 V N 3.643 123.557 119.914 0.000 0.000 2.585 364 V HA 0.235 4.356 4.120 0.002 0.000 0.296 364 V C -2.013 174.075 176.094 -0.010 0.000 1.035 364 V CA -1.482 60.811 62.300 -0.011 0.000 1.084 364 V CB 0.365 32.177 31.823 -0.018 0.000 0.953 364 V HN 0.322 nan 8.190 nan 0.000 0.483 365 P HA 0.160 nan 4.420 nan 0.000 0.267 365 P C -0.822 176.463 177.300 -0.026 0.000 1.200 365 P CA 0.146 63.231 63.100 -0.025 0.000 0.772 365 P CB 0.500 32.178 31.700 -0.036 0.000 0.855 366 V N 2.739 122.628 119.914 -0.042 0.000 2.709 366 V HA 0.538 4.659 4.120 0.002 0.000 0.308 366 V C -0.487 175.504 176.094 -0.171 0.000 1.062 366 V CA -0.356 61.895 62.300 -0.083 0.000 0.901 366 V CB 2.138 33.914 31.823 -0.078 0.000 1.003 366 V HN 0.748 nan 8.190 nan 0.000 0.425 367 C N 6.555 125.731 119.300 -0.205 0.000 2.752 367 C HA 0.894 5.356 4.460 0.002 0.000 0.360 367 C C -1.558 173.344 174.990 -0.146 0.000 1.081 367 C CA -0.470 58.420 59.018 -0.213 0.000 1.272 367 C CB 0.491 28.188 27.740 -0.072 0.000 1.754 367 C HN 0.997 nan 8.230 nan 0.000 0.483 368 Y N 2.878 123.217 120.300 0.066 0.000 2.750 368 Y HA 0.704 5.256 4.550 0.004 0.000 0.335 368 Y C -0.985 174.955 175.900 0.067 0.000 1.252 368 Y CA -1.370 56.749 58.100 0.032 0.000 1.064 368 Y CB 0.340 38.780 38.460 -0.033 0.000 1.321 368 Y HN 0.531 nan 8.280 nan 0.000 0.451 369 N N 0.037 118.904 118.700 0.278 0.000 2.335 369 N HA 0.803 5.544 4.740 0.002 0.000 0.304 369 N C -1.671 173.980 175.510 0.235 0.000 1.135 369 N CA -0.595 52.586 53.050 0.219 0.000 0.817 369 N CB 2.035 40.551 38.487 0.048 0.000 1.294 369 N HN 0.685 nan 8.380 nan 0.000 0.497 370 L N 0.663 122.064 121.223 0.298 0.000 2.371 370 L HA 0.981 5.322 4.340 0.002 0.000 0.262 370 L C -0.618 176.394 176.870 0.238 0.000 1.006 370 L CA -0.683 54.204 54.840 0.079 0.000 0.818 370 L CB 2.009 43.569 42.059 -0.831 0.000 1.354 370 L HN 0.688 nan 8.230 nan 0.000 0.415 371 A N 0.321 123.263 122.820 0.202 0.000 2.515 371 A HA 0.659 4.980 4.320 0.002 0.000 0.292 371 A C 0.075 177.737 177.584 0.130 0.000 1.065 371 A CA 0.004 52.143 52.037 0.169 0.000 0.641 371 A CB 0.855 19.660 19.000 -0.325 0.000 1.306 371 A HN 1.331 nan 8.150 nan 0.000 0.441 372 G N -1.431 107.510 108.800 0.236 0.000 2.198 372 G HA2 -0.130 3.831 3.960 0.002 0.000 0.257 372 G HA3 -0.130 3.831 3.960 0.002 0.000 0.257 372 G C -0.088 175.044 174.900 0.386 0.000 1.042 372 G CA 0.759 45.998 45.100 0.232 0.000 0.791 372 G HN 2.030 nan 8.290 nan 0.000 0.502 373 Y N 1.797 122.361 120.300 0.440 0.000 2.359 373 Y HA 0.519 5.070 4.550 0.003 0.000 0.330 373 Y C 0.652 176.598 175.900 0.076 0.000 1.143 373 Y CA -0.082 58.195 58.100 0.294 0.000 1.318 373 Y CB 1.105 39.771 38.460 0.343 0.000 1.234 373 Y HN 0.794 nan 8.280 nan 0.000 0.522 374 S N 4.298 119.492 115.700 -0.842 0.000 2.570 374 S HA 0.716 5.187 4.470 0.002 0.000 0.270 374 S C -1.527 172.498 174.600 -0.959 0.000 1.149 374 S CA -1.051 56.712 58.200 -0.728 0.000 0.837 374 S CB 2.222 65.269 63.200 -0.255 0.000 1.124 374 S HN 0.774 nan 8.310 nan 0.000 0.465 375 E N 0.547 120.372 120.200 -0.626 0.000 2.390 375 E HA 0.805 5.157 4.350 0.002 0.000 0.277 375 E C -0.991 175.442 176.600 -0.279 0.000 0.939 375 E CA -1.227 54.876 56.400 -0.494 0.000 0.769 375 E CB 1.979 31.405 29.700 -0.455 0.000 1.251 375 E HN 0.913 nan 8.360 nan 0.000 0.450 376 R N 0.000 120.340 120.500 -0.267 0.000 2.786 376 R HA 0.000 4.341 4.340 0.002 0.000 0.208 376 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 376 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535