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 3cea_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPLRAAIIGL GRLGERHARH LVNKIQGVKL VAACALDSNQ LEWAKNELGV DATA SEQUENCE ETTYTNYKDX IDTENIDAIF IVAPTPFHPE XTIYAXNAGL NVFCEKPLGL DATA SEQUENCE DFNEVDEXAK VIKSHPNQIF QSGFXRRYDD SYRYAKKIVD NGDIGKIIYX DATA SEQUENCE RGYGIDPISG XESFTKFATE ADSGGIFVDX NIHDIDLIRW FTGQDPVQAY DATA SEQUENCE GLTSNIAAPQ LADIGEFETG VAQLKXSDGV IATLIGGRHA AHGNQVELEV DATA SEQUENCE XGSNGWVRIG EHPDLNRVTV FNDQGVVRPS LQSFGERFDT AFTDEVQDFV DATA SEQUENCE NNVIVGKQPE VTVDDGIKAL KIAKACQQSA NIGKLVDIQ 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.002 0.000 0.988 6 K CA 0.000 56.288 56.287 0.002 0.000 0.838 6 K CB 0.000 32.501 32.500 0.002 0.000 1.064 7 P HA 0.292 nan 4.420 nan 0.000 0.278 7 P C -0.530 176.777 177.300 0.013 0.000 1.238 7 P CA -0.565 62.541 63.100 0.010 0.000 0.794 7 P CB 0.730 32.438 31.700 0.013 0.000 0.955 8 L N 2.587 123.820 121.223 0.016 0.000 2.331 8 L HA 0.310 4.650 4.340 0.000 0.000 0.278 8 L C 1.174 178.073 176.870 0.048 0.000 1.106 8 L CA -0.455 54.398 54.840 0.022 0.000 0.824 8 L CB 0.196 42.260 42.059 0.007 0.000 1.142 8 L HN 0.247 nan 8.230 nan 0.000 0.443 9 R N 2.828 123.356 120.500 0.047 0.000 2.267 9 R HA 0.604 4.944 4.340 0.000 0.000 0.319 9 R C -0.339 176.016 176.300 0.092 0.000 1.067 9 R CA -0.251 55.886 56.100 0.061 0.000 0.936 9 R CB 0.960 31.288 30.300 0.047 0.000 1.006 9 R HN 0.738 nan 8.270 nan 0.000 0.452 10 A N 1.972 124.866 122.820 0.122 0.000 2.413 10 A HA 0.840 5.161 4.320 0.000 0.000 0.307 10 A C -1.114 176.573 177.584 0.171 0.000 1.087 10 A CA -0.622 51.531 52.037 0.194 0.000 0.750 10 A CB 1.924 21.127 19.000 0.338 0.000 1.296 10 A HN 0.726 nan 8.150 nan 0.000 0.423 11 A N 0.649 123.589 122.820 0.200 0.000 2.430 11 A HA 0.869 5.189 4.320 0.000 0.000 0.300 11 A C -0.955 176.762 177.584 0.222 0.000 1.124 11 A CA -0.521 51.614 52.037 0.163 0.000 0.766 11 A CB 1.092 20.156 19.000 0.106 0.000 1.328 11 A HN 1.346 nan 8.150 nan 0.000 0.424 12 I N 0.656 121.319 120.570 0.155 0.000 2.619 12 I HA 0.559 4.730 4.170 0.000 0.000 0.292 12 I C -1.595 174.583 176.117 0.102 0.000 1.100 12 I CA -1.018 60.371 61.300 0.149 0.000 1.043 12 I CB 1.608 39.656 38.000 0.081 0.000 1.239 12 I HN 0.568 nan 8.210 nan 0.000 0.420 13 I N 7.049 127.665 120.570 0.077 0.000 2.355 13 I HA 0.688 4.858 4.170 0.000 0.000 0.288 13 I C 0.147 176.280 176.117 0.027 0.000 0.999 13 I CA -0.509 60.809 61.300 0.030 0.000 1.163 13 I CB 1.363 39.337 38.000 -0.043 0.000 1.316 13 I HN 0.791 nan 8.210 nan 0.000 0.454 14 G N 5.857 114.677 108.800 0.033 0.000 3.233 14 G HA2 -0.080 3.881 3.960 0.000 0.000 0.686 14 G HA3 -0.080 3.881 3.960 0.000 0.000 0.686 14 G C -0.828 174.106 174.900 0.057 0.000 1.153 14 G CA -0.965 44.156 45.100 0.036 0.000 0.853 14 G HN 0.599 nan 8.290 nan 0.000 0.582 15 L N 2.566 123.817 121.223 0.046 0.000 3.291 15 L HA 0.436 4.776 4.340 0.000 0.000 0.307 15 L C 1.588 178.438 176.870 -0.033 0.000 1.303 15 L CA 0.106 54.978 54.840 0.052 0.000 0.949 15 L CB 0.330 42.469 42.059 0.133 0.000 1.375 15 L HN 0.826 nan 8.230 nan 0.000 0.596 16 G N 0.090 108.869 108.800 -0.034 0.000 2.928 16 G HA2 0.113 4.073 3.960 0.000 0.000 0.163 16 G HA3 0.113 4.073 3.960 0.000 0.000 0.163 16 G C 0.926 175.769 174.900 -0.095 0.000 1.573 16 G CA -0.174 44.886 45.100 -0.066 0.000 1.084 16 G HN 0.152 nan 8.290 nan 0.000 0.569 17 R N -1.222 119.238 120.500 -0.067 0.000 2.083 17 R HA -0.064 4.277 4.340 0.000 0.000 0.237 17 R C 2.409 178.658 176.300 -0.085 0.000 1.137 17 R CA 1.516 57.580 56.100 -0.061 0.000 0.951 17 R CB -0.483 29.831 30.300 0.024 0.000 0.851 17 R HN 0.294 nan 8.270 nan 0.000 0.434 18 L N -0.655 120.545 121.223 -0.039 0.000 2.357 18 L HA 0.268 4.608 4.340 0.000 0.000 0.211 18 L C 2.004 178.787 176.870 -0.144 0.000 1.075 18 L CA 1.370 56.131 54.840 -0.131 0.000 0.830 18 L CB -0.485 41.560 42.059 -0.024 0.000 0.996 18 L HN 0.162 nan 8.230 nan 0.000 0.467 19 G N -0.464 108.327 108.800 -0.015 0.000 2.446 19 G HA2 -0.332 3.629 3.960 0.000 0.000 0.217 19 G HA3 -0.332 3.629 3.960 0.000 0.000 0.217 19 G C 1.406 176.314 174.900 0.014 0.000 1.168 19 G CA 0.869 45.996 45.100 0.045 0.000 0.771 19 G HN 0.499 nan 8.290 nan 0.000 0.551 20 E N 0.762 120.933 120.200 -0.049 0.000 2.118 20 E HA -0.228 4.123 4.350 0.000 0.000 0.195 20 E C 2.418 178.986 176.600 -0.053 0.000 0.992 20 E CA 1.270 57.642 56.400 -0.046 0.000 0.804 20 E CB -0.279 29.229 29.700 -0.321 0.000 0.741 20 E HN 0.520 nan 8.360 nan 0.000 0.458 21 R N -0.787 119.569 120.500 -0.241 0.000 2.062 21 R HA -0.124 4.216 4.340 0.000 0.000 0.229 21 R C 2.588 178.546 176.300 -0.570 0.000 1.128 21 R CA 1.291 57.118 56.100 -0.455 0.000 0.960 21 R CB -0.279 29.682 30.300 -0.565 0.000 0.855 21 R HN 0.288 nan 8.270 nan 0.000 0.432 22 H N 0.109 118.982 119.070 -0.328 0.000 2.353 22 H HA -0.061 4.495 4.556 0.000 0.000 0.300 22 H C 1.939 177.109 175.328 -0.262 0.000 1.090 22 H CA 1.612 57.495 56.048 -0.275 0.000 1.327 22 H CB -0.300 29.325 29.762 -0.229 0.000 1.383 22 H HN 0.389 nan 8.280 nan 0.000 0.508 23 A N 1.369 124.162 122.820 -0.045 0.000 1.883 23 A HA -0.197 4.123 4.320 0.000 0.000 0.217 23 A C 2.557 180.096 177.584 -0.076 0.000 1.186 23 A CA 1.477 53.483 52.037 -0.051 0.000 0.624 23 A CB -0.414 18.625 19.000 0.066 0.000 0.822 23 A HN 0.318 nan 8.150 nan 0.000 0.444 24 R N -1.253 119.213 120.500 -0.057 0.000 2.083 24 R HA -0.157 4.183 4.340 0.000 0.000 0.237 24 R C 2.109 178.404 176.300 -0.009 0.000 1.137 24 R CA 1.830 57.898 56.100 -0.054 0.000 0.951 24 R CB -0.641 29.637 30.300 -0.037 0.000 0.851 24 R HN 0.801 nan 8.270 nan 0.000 0.434 25 H N -0.077 118.972 119.070 -0.034 0.000 2.353 25 H HA -0.116 4.440 4.556 0.000 0.000 0.300 25 H C 1.993 177.278 175.328 -0.072 0.000 1.090 25 H CA 0.686 56.710 56.048 -0.038 0.000 1.327 25 H CB 0.126 29.876 29.762 -0.021 0.000 1.383 25 H HN 0.010 nan 8.280 nan 0.000 0.508 26 L N 0.432 121.650 121.223 -0.009 0.000 2.042 26 L HA -0.165 4.176 4.340 0.000 0.000 0.210 26 L C 2.297 179.134 176.870 -0.056 0.000 1.076 26 L CA 1.231 56.010 54.840 -0.101 0.000 0.749 26 L CB -0.597 41.322 42.059 -0.234 0.000 0.893 26 L HN 0.180 nan 8.230 nan 0.000 0.432 27 V N -0.588 119.294 119.914 -0.053 0.000 2.446 27 V HA -0.114 4.006 4.120 0.000 0.000 0.244 27 V C 2.029 178.108 176.094 -0.025 0.000 1.039 27 V CA 1.337 63.605 62.300 -0.052 0.000 1.045 27 V CB -0.410 31.358 31.823 -0.091 0.000 0.681 27 V HN 0.440 nan 8.190 nan 0.000 0.459 28 N N -0.084 118.615 118.700 -0.001 0.000 2.402 28 N HA 0.033 4.773 4.740 0.000 0.000 0.174 28 N C 1.645 177.168 175.510 0.022 0.000 1.027 28 N CA 0.806 53.864 53.050 0.013 0.000 0.891 28 N CB 0.259 38.765 38.487 0.031 0.000 1.016 28 N HN 0.466 nan 8.380 nan 0.000 0.439 29 K N -0.419 120.000 120.400 0.033 0.000 2.474 29 K HA 0.280 4.600 4.320 0.000 0.000 0.202 29 K C 0.012 176.614 176.600 0.003 0.000 1.248 29 K CA -0.077 56.219 56.287 0.015 0.000 0.946 29 K CB 1.310 33.809 32.500 -0.002 0.000 1.102 29 K HN -0.060 nan 8.250 nan 0.000 0.541 30 I N 2.906 123.480 120.570 0.007 0.000 2.441 30 I HA 0.110 4.280 4.170 0.000 0.000 0.287 30 I C 0.101 176.224 176.117 0.009 0.000 1.049 30 I CA 0.174 61.477 61.300 0.006 0.000 1.381 30 I CB 0.794 38.795 38.000 0.003 0.000 1.409 30 I HN 0.151 nan 8.210 nan 0.000 0.523 31 Q N 3.159 122.967 119.800 0.013 0.000 2.230 31 Q HA 0.486 4.827 4.340 0.000 0.000 0.253 31 Q C 0.804 176.813 176.000 0.015 0.000 0.919 31 Q CA -0.098 55.712 55.803 0.012 0.000 0.908 31 Q CB 1.652 30.397 28.738 0.012 0.000 1.245 31 Q HN 0.969 nan 8.270 nan 0.000 0.437 32 G N 0.790 109.597 108.800 0.012 0.000 2.136 32 G HA2 -0.217 3.744 3.960 0.000 0.000 0.242 32 G HA3 -0.217 3.744 3.960 0.000 0.000 0.242 32 G C -0.470 174.442 174.900 0.019 0.000 0.989 32 G CA 0.124 45.230 45.100 0.011 0.000 0.682 32 G HN 0.505 nan 8.290 nan 0.000 0.522 33 V N -0.903 119.027 119.914 0.028 0.000 2.808 33 V HA 0.897 5.017 4.120 0.000 0.000 0.308 33 V C -0.258 175.856 176.094 0.033 0.000 1.099 33 V CA 0.235 62.563 62.300 0.047 0.000 0.920 33 V CB 1.868 33.743 31.823 0.087 0.000 1.014 33 V HN 1.121 nan 8.190 nan 0.000 0.425 34 K N 4.951 125.375 120.400 0.040 0.000 2.358 34 K HA 0.778 5.098 4.320 0.000 0.000 0.260 34 K C -1.015 175.608 176.600 0.038 0.000 0.956 34 K CA -0.557 55.745 56.287 0.026 0.000 0.834 34 K CB 1.592 34.105 32.500 0.021 0.000 1.102 34 K HN 0.805 nan 8.250 nan 0.000 0.431 35 L N 4.275 125.506 121.223 0.013 0.000 2.342 35 L HA 0.255 4.595 4.340 0.000 0.000 0.285 35 L C 0.873 177.754 176.870 0.018 0.000 1.095 35 L CA 0.125 54.974 54.840 0.015 0.000 0.843 35 L CB 0.700 42.739 42.059 -0.034 0.000 1.201 35 L HN 0.535 nan 8.230 nan 0.000 0.445 36 V N 4.531 124.474 119.914 0.048 0.000 2.672 36 V HA 0.404 4.524 4.120 0.000 0.000 0.242 36 V C 0.908 177.045 176.094 0.071 0.000 1.059 36 V CA 0.924 63.255 62.300 0.051 0.000 1.081 36 V CB -0.163 31.697 31.823 0.061 0.000 0.752 36 V HN 0.832 nan 8.190 nan 0.000 0.472 37 A N -0.650 122.228 122.820 0.098 0.000 2.469 37 A HA 0.927 5.247 4.320 0.000 0.000 0.299 37 A C -0.824 176.840 177.584 0.134 0.000 1.098 37 A CA 0.009 52.135 52.037 0.149 0.000 0.737 37 A CB 1.827 20.956 19.000 0.214 0.000 1.312 37 A HN 0.599 nan 8.150 nan 0.000 0.414 38 A N -0.258 122.662 122.820 0.167 0.000 2.455 38 A HA 0.671 4.991 4.320 0.000 0.000 0.300 38 A C -0.920 176.774 177.584 0.184 0.000 1.040 38 A CA -0.261 51.859 52.037 0.139 0.000 0.697 38 A CB 1.013 20.069 19.000 0.092 0.000 1.265 38 A HN 2.090 nan 8.150 nan 0.000 0.407 39 C N 2.135 121.523 119.300 0.147 0.000 2.441 39 C HA 0.973 5.433 4.460 0.000 0.000 0.318 39 C C 0.097 175.141 174.990 0.090 0.000 1.222 39 C CA 0.688 59.795 59.018 0.148 0.000 1.474 39 C CB 0.250 28.075 27.740 0.142 0.000 2.125 39 C HN 1.911 nan 8.230 nan 0.000 0.479 40 A N 4.616 127.482 122.820 0.077 0.000 2.599 40 A HA 0.658 4.978 4.320 0.000 0.000 0.290 40 A C -0.438 177.160 177.584 0.024 0.000 1.101 40 A CA -0.475 51.585 52.037 0.038 0.000 0.674 40 A CB 0.583 19.612 19.000 0.049 0.000 1.277 40 A HN 0.865 nan 8.150 nan 0.000 0.419 41 L N 0.276 121.498 121.223 -0.001 0.000 2.611 41 L HA 0.200 4.540 4.340 0.000 0.000 0.229 41 L C -0.122 176.752 176.870 0.007 0.000 1.137 41 L CA 0.393 55.231 54.840 -0.003 0.000 0.901 41 L CB 0.126 42.172 42.059 -0.022 0.000 1.098 41 L HN 0.634 nan 8.230 nan 0.000 0.456 42 D N -1.152 119.256 120.400 0.014 0.000 2.408 42 D HA 0.180 4.820 4.640 0.000 0.000 0.243 42 D C 0.727 177.042 176.300 0.025 0.000 1.075 42 D CA -0.083 53.925 54.000 0.013 0.000 0.832 42 D CB 2.067 42.870 40.800 0.004 0.000 1.162 42 D HN -0.216 nan 8.370 nan 0.000 0.515 43 S N 2.863 118.576 115.700 0.020 0.000 2.368 43 S HA -0.130 4.340 4.470 0.000 0.000 0.225 43 S C 1.556 176.179 174.600 0.039 0.000 1.030 43 S CA 0.693 58.908 58.200 0.024 0.000 0.999 43 S CB -0.029 63.179 63.200 0.014 0.000 0.844 43 S HN 0.556 nan 8.310 nan 0.000 0.459 44 N N 1.543 120.262 118.700 0.032 0.000 2.166 44 N HA -0.102 4.638 4.740 0.000 0.000 0.186 44 N C 1.817 177.378 175.510 0.085 0.000 1.019 44 N CA 1.024 54.100 53.050 0.043 0.000 0.856 44 N CB -0.371 38.120 38.487 0.008 0.000 0.993 44 N HN 0.550 nan 8.380 nan 0.000 0.426 45 Q N 0.421 120.262 119.800 0.069 0.000 2.046 45 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 45 Q C 2.635 178.773 176.000 0.230 0.000 0.975 45 Q CA 1.623 57.503 55.803 0.128 0.000 0.836 45 Q CB -0.429 28.344 28.738 0.058 0.000 0.896 45 Q HN 0.415 nan 8.270 nan 0.000 0.428 46 L N 0.752 122.056 121.223 0.135 0.000 2.046 46 L HA -0.152 4.188 4.340 0.000 0.000 0.208 46 L C 2.378 179.303 176.870 0.092 0.000 1.077 46 L CA 2.761 57.664 54.840 0.106 0.000 0.747 46 L CB -2.307 39.789 42.059 0.061 0.000 0.896 46 L HN 0.487 nan 8.230 nan 0.000 0.432 47 E N -1.440 118.818 120.200 0.095 0.000 2.106 47 E HA -0.310 4.040 4.350 0.000 0.000 0.192 47 E C 1.908 178.573 176.600 0.108 0.000 0.984 47 E CA 1.333 57.778 56.400 0.074 0.000 0.806 47 E CB -1.216 28.523 29.700 0.065 0.000 0.750 47 E HN 0.978 nan 8.360 nan 0.000 0.458 48 W N 0.939 122.227 121.300 -0.020 0.000 2.363 48 W HA 0.057 4.717 4.660 0.000 0.000 0.296 48 W C 2.524 179.029 176.519 -0.024 0.000 1.212 48 W CA 2.181 59.512 57.345 -0.023 0.000 1.260 48 W CB -0.070 29.374 29.460 -0.027 0.000 1.131 48 W HN 0.351 nan 8.180 nan 0.000 0.530 49 A N 0.806 123.583 122.820 -0.072 0.000 1.930 49 A HA -0.091 4.229 4.320 0.000 0.000 0.217 49 A C 2.006 179.446 177.584 -0.239 0.000 1.175 49 A CA 2.796 54.667 52.037 -0.277 0.000 0.627 49 A CB -1.304 17.673 19.000 -0.039 0.000 0.815 49 A HN 0.272 nan 8.150 nan 0.000 0.443 50 K N -1.045 119.279 120.400 -0.127 0.000 2.228 50 K HA 0.019 4.340 4.320 0.000 0.000 0.202 50 K C 1.767 178.295 176.600 -0.121 0.000 1.051 50 K CA 1.782 58.008 56.287 -0.102 0.000 0.960 50 K CB -1.731 30.735 32.500 -0.056 0.000 0.743 50 K HN 0.830 nan 8.250 nan 0.000 0.458 51 N N 0.814 119.430 118.700 -0.141 0.000 2.436 51 N HA -0.051 4.689 4.740 0.000 0.000 0.178 51 N C 1.901 177.305 175.510 -0.176 0.000 1.026 51 N CA 0.818 53.796 53.050 -0.119 0.000 0.880 51 N CB 0.102 38.554 38.487 -0.057 0.000 1.061 51 N HN 0.453 nan 8.380 nan 0.000 0.434 52 E N -0.226 119.780 120.200 -0.324 0.000 2.340 52 E HA 0.220 4.570 4.350 0.000 0.000 0.194 52 E C 1.274 177.637 176.600 -0.396 0.000 0.996 52 E CA 0.263 56.443 56.400 -0.367 0.000 0.869 52 E CB 0.678 30.068 29.700 -0.516 0.000 0.835 52 E HN 0.629 nan 8.360 nan 0.000 0.493 53 L N -1.222 119.729 121.223 -0.454 0.000 2.672 53 L HA 0.295 4.635 4.340 0.000 0.000 0.236 53 L C 1.126 177.867 176.870 -0.214 0.000 1.092 53 L CA 0.370 54.995 54.840 -0.358 0.000 0.887 53 L CB 0.526 42.303 42.059 -0.470 0.000 1.168 53 L HN 0.108 nan 8.230 nan 0.000 0.502 54 G N 1.481 110.169 108.800 -0.187 0.000 2.182 54 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 54 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 54 G C 0.031 174.875 174.900 -0.093 0.000 1.042 54 G CA -0.026 45.003 45.100 -0.117 0.000 0.775 54 G HN 0.067 nan 8.290 nan 0.000 0.501 55 V N 0.199 120.050 119.914 -0.104 0.000 2.508 55 V HA 0.235 4.356 4.120 0.000 0.000 0.281 55 V C 1.720 177.791 176.094 -0.038 0.000 1.041 55 V CA 0.564 62.827 62.300 -0.061 0.000 1.016 55 V CB 1.354 33.141 31.823 -0.059 0.000 0.984 55 V HN 0.505 nan 8.190 nan 0.000 0.478 56 E N 2.547 122.739 120.200 -0.015 0.000 2.023 56 E HA -0.100 4.250 4.350 0.000 0.000 0.196 56 E C 0.633 177.223 176.600 -0.016 0.000 1.003 56 E CA 1.497 57.891 56.400 -0.010 0.000 0.809 56 E CB 0.003 29.708 29.700 0.009 0.000 0.755 56 E HN 0.844 nan 8.360 nan 0.000 0.449 57 T N 0.151 114.711 114.554 0.010 0.000 2.841 57 T HA 0.538 4.888 4.350 0.000 0.000 0.283 57 T C -0.446 174.242 174.700 -0.020 0.000 1.000 57 T CA -0.843 61.235 62.100 -0.037 0.000 0.977 57 T CB 1.746 70.621 68.868 0.012 0.000 0.979 57 T HN 0.115 nan 8.240 nan 0.000 0.446 58 T N 0.423 114.882 114.554 -0.158 0.000 2.856 58 T HA 0.750 5.101 4.350 0.000 0.000 0.283 58 T C -1.271 173.283 174.700 -0.243 0.000 1.008 58 T CA -0.737 61.320 62.100 -0.072 0.000 0.997 58 T CB 0.905 69.750 68.868 -0.037 0.000 0.992 58 T HN 0.505 nan 8.240 nan 0.000 0.454 59 Y N 0.177 120.490 120.300 0.020 0.000 2.602 59 Y HA 0.548 5.098 4.550 0.000 0.000 0.342 59 Y C 1.532 177.440 175.900 0.013 0.000 1.029 59 Y CA -0.962 57.147 58.100 0.015 0.000 1.080 59 Y CB 2.560 41.032 38.460 0.021 0.000 1.284 59 Y HN 0.864 nan 8.280 nan 0.000 0.485 60 T N -3.295 111.363 114.554 0.173 0.000 3.003 60 T HA 0.217 4.567 4.350 0.000 0.000 0.261 60 T C -0.125 174.621 174.700 0.076 0.000 1.003 60 T CA -0.099 62.056 62.100 0.092 0.000 0.917 60 T CB -0.072 68.824 68.868 0.046 0.000 1.084 60 T HN 0.362 nan 8.240 nan 0.000 0.522 61 N N 0.944 119.706 118.700 0.103 0.000 2.399 61 N HA 0.318 5.058 4.740 0.000 0.000 0.284 61 N C 0.392 175.874 175.510 -0.046 0.000 1.025 61 N CA -1.129 51.922 53.050 0.002 0.000 0.885 61 N CB 1.329 39.790 38.487 -0.043 0.000 1.339 61 N HN 0.267 nan 8.380 nan 0.000 0.487 62 Y N 3.077 123.304 120.300 -0.122 0.000 2.293 62 Y HA 0.156 4.706 4.550 0.000 0.000 0.291 62 Y C 1.329 177.108 175.900 -0.201 0.000 1.137 62 Y CA 1.064 59.070 58.100 -0.157 0.000 1.202 62 Y CB -0.082 38.295 38.460 -0.139 0.000 0.990 62 Y HN 0.375 nan 8.280 nan 0.000 0.537 63 K N 0.582 120.391 120.400 -0.986 0.000 2.057 63 K HA -0.116 4.204 4.320 0.000 0.000 0.207 63 K C 0.408 176.839 176.600 -0.282 0.000 1.049 63 K CA 1.403 57.213 56.287 -0.795 0.000 0.931 63 K CB -0.409 31.505 32.500 -0.977 0.000 0.714 63 K HN 0.346 nan 8.250 nan 0.000 0.440 67 D N 1.034 121.436 120.400 0.003 0.000 2.363 67 D HA 0.033 4.673 4.640 0.000 0.000 0.220 67 D C 1.607 177.911 176.300 0.006 0.000 0.994 67 D CA 1.328 55.338 54.000 0.017 0.000 0.890 67 D CB 0.257 41.082 40.800 0.043 0.000 0.906 67 D HN 0.359 nan 8.370 nan 0.000 0.530 68 T N -0.330 114.215 114.554 -0.015 0.000 3.085 68 T HA 0.050 4.401 4.350 0.000 0.000 0.241 68 T C 0.791 175.517 174.700 0.043 0.000 0.988 68 T CA -0.179 61.943 62.100 0.036 0.000 1.117 68 T CB 0.844 69.781 68.868 0.115 0.000 0.978 68 T HN -0.094 nan 8.240 nan 0.000 0.454 69 E N 2.959 123.169 120.200 0.016 0.000 2.383 69 E HA 0.167 4.517 4.350 0.000 0.000 0.264 69 E C -0.284 176.337 176.600 0.034 0.000 1.050 69 E CA -0.178 56.249 56.400 0.044 0.000 0.896 69 E CB 0.405 30.129 29.700 0.039 0.000 0.982 69 E HN 0.118 nan 8.360 nan 0.000 0.424 70 N N 3.056 121.782 118.700 0.042 0.000 2.602 70 N HA 0.171 4.911 4.740 0.000 0.000 0.238 70 N C -0.868 174.665 175.510 0.038 0.000 1.084 70 N CA -0.178 52.892 53.050 0.034 0.000 0.952 70 N CB -0.507 37.999 38.487 0.032 0.000 1.244 70 N HN 0.396 nan 8.380 nan 0.000 0.512 71 I N -1.209 119.382 120.570 0.036 0.000 2.828 71 I HA 0.526 4.697 4.170 0.000 0.000 0.302 71 I C -0.135 176.005 176.117 0.038 0.000 1.101 71 I CA -0.809 60.518 61.300 0.045 0.000 1.031 71 I CB 2.242 40.276 38.000 0.056 0.000 1.231 71 I HN -0.036 nan 8.210 nan 0.000 0.427 72 D N 2.554 122.979 120.400 0.041 0.000 2.379 72 D HA 0.313 4.954 4.640 0.000 0.000 0.218 72 D C 0.478 176.798 176.300 0.035 0.000 1.006 72 D CA 0.658 54.673 54.000 0.027 0.000 0.893 72 D CB 1.306 42.113 40.800 0.011 0.000 1.019 72 D HN 0.693 nan 8.370 nan 0.000 0.503 73 A N 0.479 123.337 122.820 0.064 0.000 2.498 73 A HA 0.717 5.037 4.320 0.000 0.000 0.298 73 A C -1.325 176.297 177.584 0.064 0.000 1.075 73 A CA -0.539 51.548 52.037 0.083 0.000 0.714 73 A CB 2.049 21.129 19.000 0.132 0.000 1.299 73 A HN 0.089 nan 8.150 nan 0.000 0.407 74 I N 0.349 120.893 120.570 -0.043 0.000 2.686 74 I HA 0.656 4.826 4.170 0.000 0.000 0.295 74 I C -1.894 174.063 176.117 -0.267 0.000 1.114 74 I CA -0.834 60.445 61.300 -0.035 0.000 1.038 74 I CB 1.674 39.687 38.000 0.021 0.000 1.238 74 I HN 0.566 nan 8.210 nan 0.000 0.420 75 F N 7.397 127.321 119.950 -0.043 0.000 2.388 75 F HA 0.478 5.005 4.527 0.000 0.000 0.358 75 F C 0.028 175.773 175.800 -0.091 0.000 1.122 75 F CA -0.452 57.493 58.000 -0.092 0.000 1.056 75 F CB 1.239 40.148 39.000 -0.151 0.000 1.155 75 F HN 0.146 nan 8.300 nan 0.000 0.461 76 I N 5.033 125.587 120.570 -0.027 0.000 2.282 76 I HA 0.176 4.346 4.170 0.000 0.000 0.290 76 I C -0.135 175.912 176.117 -0.117 0.000 1.090 76 I CA -0.233 60.989 61.300 -0.130 0.000 1.231 76 I CB 0.463 38.295 38.000 -0.279 0.000 1.434 76 I HN 0.362 nan 8.210 nan 0.000 0.487 77 V N 5.262 125.182 119.914 0.009 0.000 2.887 77 V HA 0.405 4.525 4.120 0.000 0.000 0.370 77 V C 0.887 177.042 176.094 0.103 0.000 1.322 77 V CA -0.359 61.995 62.300 0.090 0.000 1.267 77 V CB -0.054 31.858 31.823 0.148 0.000 1.344 77 V HN 0.706 nan 8.190 nan 0.000 0.573 78 A N 0.906 123.788 122.820 0.103 0.000 2.242 78 A HA 0.858 5.178 4.320 0.000 0.000 0.304 78 A C -2.523 175.204 177.584 0.238 0.000 1.100 78 A CA -1.696 50.404 52.037 0.106 0.000 0.860 78 A CB 0.152 19.148 19.000 -0.007 0.000 1.168 78 A HN 0.331 nan 8.150 nan 0.000 0.503 79 P HA 0.098 nan 4.420 nan 0.000 0.267 79 P C 0.785 178.114 177.300 0.047 0.000 1.200 79 P CA 0.290 63.490 63.100 0.166 0.000 0.772 79 P CB 0.273 32.131 31.700 0.263 0.000 0.855 80 T N 3.348 117.749 114.554 -0.255 0.000 2.699 80 T HA -0.129 4.222 4.350 0.000 0.000 0.268 80 T C -0.887 173.645 174.700 -0.280 0.000 1.036 80 T CA 2.012 63.730 62.100 -0.636 0.000 1.147 80 T CB -1.779 66.855 68.868 -0.390 0.000 0.862 80 T HN 0.535 nan 8.240 nan 0.000 0.446 81 P HA -0.020 nan 4.420 nan 0.000 0.221 81 P C 0.775 177.916 177.300 -0.265 0.000 1.145 81 P CA 0.930 63.902 63.100 -0.214 0.000 0.795 81 P CB -0.220 31.307 31.700 -0.288 0.000 0.775 82 F N -2.773 117.172 119.950 -0.008 0.000 2.754 82 F HA 0.066 4.593 4.527 0.000 0.000 0.297 82 F C 2.362 178.193 175.800 0.052 0.000 1.122 82 F CA 0.376 58.379 58.000 0.005 0.000 1.400 82 F CB -0.765 38.213 39.000 -0.036 0.000 1.117 82 F HN 0.094 nan 8.300 nan 0.000 0.587 83 H N 0.437 119.545 119.070 0.063 0.000 2.289 83 H HA -0.152 4.404 4.556 0.000 0.000 0.296 83 H C -0.495 174.838 175.328 0.008 0.000 1.091 83 H CA 1.671 57.728 56.048 0.016 0.000 1.274 83 H CB -1.444 28.319 29.762 0.002 0.000 1.364 83 H HN 0.151 nan 8.280 nan 0.000 0.490 84 P HA -0.137 nan 4.420 nan 0.000 0.215 84 P C 0.530 177.868 177.300 0.064 0.000 1.157 84 P CA 1.286 64.423 63.100 0.061 0.000 0.868 84 P CB -0.036 31.681 31.700 0.028 0.000 0.788 88 I N 0.989 121.593 120.570 0.057 0.000 2.226 88 I HA -0.134 4.036 4.170 0.000 0.000 0.245 88 I C 2.164 178.323 176.117 0.070 0.000 1.100 88 I CA 1.716 63.041 61.300 0.042 0.000 1.374 88 I CB -0.265 37.773 38.000 0.063 0.000 1.057 88 I HN 0.268 nan 8.210 nan 0.000 0.413 89 Y N 1.547 121.882 120.300 0.059 0.000 2.224 89 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 89 Y C 1.837 177.763 175.900 0.044 0.000 1.146 89 Y CA 0.675 58.827 58.100 0.087 0.000 1.182 89 Y CB -0.180 38.416 38.460 0.226 0.000 0.983 89 Y HN 0.124 nan 8.280 nan 0.000 0.524 93 A N 0.968 123.672 122.820 -0.192 0.000 2.259 93 A HA 0.520 4.841 4.320 0.000 0.000 0.208 93 A C 1.358 178.901 177.584 -0.067 0.000 1.201 93 A CA 1.009 52.970 52.037 -0.126 0.000 0.824 93 A CB -0.709 18.226 19.000 -0.108 0.000 0.838 93 A HN 0.555 nan 8.150 nan 0.000 0.485 94 G N -1.373 107.382 108.800 -0.076 0.000 2.246 94 G HA2 -0.165 3.795 3.960 0.000 0.000 0.273 94 G HA3 -0.165 3.795 3.960 0.000 0.000 0.273 94 G C -0.260 174.635 174.900 -0.009 0.000 1.055 94 G CA 0.453 45.544 45.100 -0.015 0.000 0.851 94 G HN 0.520 nan 8.290 nan 0.000 0.500 95 L N 0.314 121.522 121.223 -0.026 0.000 2.334 95 L HA 0.557 4.897 4.340 0.000 0.000 0.273 95 L C 0.196 177.086 176.870 0.034 0.000 1.013 95 L CA -1.197 53.648 54.840 0.008 0.000 0.816 95 L CB 1.336 43.402 42.059 0.012 0.000 1.278 95 L HN 0.200 nan 8.230 nan 0.000 0.431 96 N N 2.289 121.026 118.700 0.061 0.000 2.488 96 N HA 0.294 5.035 4.740 0.000 0.000 0.274 96 N C -1.140 174.478 175.510 0.181 0.000 1.111 96 N CA -0.198 52.928 53.050 0.127 0.000 0.974 96 N CB 1.786 40.317 38.487 0.075 0.000 1.089 96 N HN 0.226 nan 8.380 nan 0.000 0.465 97 V N 3.465 123.486 119.914 0.178 0.000 2.409 97 V HA 0.329 4.449 4.120 0.000 0.000 0.291 97 V C -0.564 175.307 176.094 -0.372 0.000 1.020 97 V CA -0.829 61.456 62.300 -0.024 0.000 0.848 97 V CB 1.070 32.962 31.823 0.115 0.000 0.990 97 V HN 0.484 nan 8.190 nan 0.000 0.430 98 F N 5.585 124.933 119.950 -1.003 0.000 2.388 98 F HA 0.655 5.182 4.527 0.000 0.000 0.358 98 F C -0.136 175.212 175.800 -0.754 0.000 1.122 98 F CA -0.384 56.862 58.000 -1.256 0.000 1.056 98 F CB 0.959 38.780 39.000 -1.965 0.000 1.155 98 F HN 0.580 nan 8.300 nan 0.000 0.461 99 C N 7.330 125.924 119.300 -1.176 0.000 2.408 99 C HA 0.499 4.959 4.460 0.000 0.000 0.321 99 C C -0.040 174.437 174.990 -0.856 0.000 1.245 99 C CA -0.550 57.991 59.018 -0.795 0.000 1.523 99 C CB 0.563 28.023 27.740 -0.467 0.000 2.178 99 C HN 0.838 nan 8.230 nan 0.000 0.488 100 E N 2.364 122.246 120.200 -0.530 0.000 2.392 100 E HA 0.168 4.518 4.350 0.000 0.000 0.256 100 E C -0.189 176.343 176.600 -0.114 0.000 1.145 100 E CA 0.079 56.340 56.400 -0.233 0.000 0.929 100 E CB 0.803 30.537 29.700 0.056 0.000 0.998 100 E HN 0.751 nan 8.360 nan 0.000 0.442 101 K N 1.411 121.740 120.400 -0.119 0.000 2.295 101 K HA 0.278 4.598 4.320 0.000 0.000 0.270 101 K C -2.341 174.245 176.600 -0.022 0.000 1.011 101 K CA -1.028 55.152 56.287 -0.178 0.000 0.953 101 K CB -0.001 32.286 32.500 -0.356 0.000 0.956 101 K HN 0.083 nan 8.250 nan 0.000 0.477 102 P HA 0.144 nan 4.420 nan 0.000 0.284 102 P C 0.421 177.758 177.300 0.063 0.000 1.292 102 P CA -0.706 62.361 63.100 -0.054 0.000 0.800 102 P CB 0.656 32.337 31.700 -0.031 0.000 1.188 103 L N -1.339 119.916 121.223 0.054 0.000 2.083 103 L HA 0.092 4.432 4.340 0.000 0.000 0.209 103 L C 1.474 178.410 176.870 0.110 0.000 1.083 103 L CA 1.927 56.836 54.840 0.114 0.000 0.752 103 L CB -0.888 41.226 42.059 0.092 0.000 0.899 103 L HN 0.659 nan 8.230 nan 0.000 0.433 104 G N -2.411 106.407 108.800 0.030 0.000 2.322 104 G HA2 0.304 4.265 3.960 0.000 0.000 0.295 104 G HA3 0.304 4.265 3.960 0.000 0.000 0.295 104 G C -0.422 174.421 174.900 -0.096 0.000 1.369 104 G CA -0.749 44.330 45.100 -0.036 0.000 0.821 104 G HN -0.113 nan 8.290 nan 0.000 0.536 105 L N -0.856 120.280 121.223 -0.146 0.000 2.537 105 L HA 0.304 4.644 4.340 0.000 0.000 0.224 105 L C 0.530 177.195 176.870 -0.341 0.000 1.065 105 L CA 0.153 54.864 54.840 -0.215 0.000 0.860 105 L CB 0.386 42.346 42.059 -0.166 0.000 1.086 105 L HN 0.475 nan 8.230 nan 0.000 0.482 106 D N -0.755 119.498 120.400 -0.245 0.000 2.249 106 D HA 0.144 4.784 4.640 0.000 0.000 0.246 106 D C 0.732 176.943 176.300 -0.149 0.000 1.114 106 D CA -0.324 53.537 54.000 -0.231 0.000 0.854 106 D CB 0.972 41.700 40.800 -0.119 0.000 1.132 106 D HN -0.121 nan 8.370 nan 0.000 0.461 107 F N 2.099 122.045 119.950 -0.007 0.000 2.186 107 F HA -0.094 4.433 4.527 0.000 0.000 0.299 107 F C 2.075 177.870 175.800 -0.008 0.000 1.090 107 F CA 0.627 58.624 58.000 -0.005 0.000 1.307 107 F CB -0.550 38.449 39.000 -0.002 0.000 1.019 107 F HN 0.442 nan 8.300 nan 0.000 0.489 108 N N 0.392 119.189 118.700 0.162 0.000 2.166 108 N HA -0.150 4.590 4.740 0.000 0.000 0.186 108 N C 1.770 177.311 175.510 0.053 0.000 1.019 108 N CA 1.242 54.344 53.050 0.087 0.000 0.856 108 N CB -0.428 38.093 38.487 0.056 0.000 0.993 108 N HN 0.416 nan 8.380 nan 0.000 0.426 109 E N 0.176 120.396 120.200 0.033 0.000 2.106 109 E HA -0.061 4.289 4.350 0.000 0.000 0.192 109 E C 1.876 178.490 176.600 0.023 0.000 0.984 109 E CA 0.674 57.083 56.400 0.014 0.000 0.806 109 E CB 0.135 29.827 29.700 -0.013 0.000 0.750 109 E HN 0.085 nan 8.360 nan 0.000 0.458 110 V N 1.470 121.411 119.914 0.045 0.000 2.453 110 V HA -0.213 3.907 4.120 0.000 0.000 0.247 110 V C 2.024 178.140 176.094 0.036 0.000 1.048 110 V CA 1.917 64.246 62.300 0.049 0.000 1.049 110 V CB -0.418 31.466 31.823 0.102 0.000 0.672 110 V HN 0.233 nan 8.190 nan 0.000 0.457 111 D N 0.450 120.884 120.400 0.057 0.000 2.104 111 D HA -0.141 4.500 4.640 0.000 0.000 0.194 111 D C 1.485 177.789 176.300 0.008 0.000 0.994 111 D CA 1.323 55.342 54.000 0.031 0.000 0.830 111 D CB -0.004 40.820 40.800 0.041 0.000 0.959 111 D HN 0.391 nan 8.370 nan 0.000 0.452 115 K N 0.563 120.936 120.400 -0.046 0.000 2.148 115 K HA -0.005 4.315 4.320 0.000 0.000 0.204 115 K C 1.725 178.321 176.600 -0.007 0.000 1.050 115 K CA 1.622 57.895 56.287 -0.023 0.000 0.942 115 K CB -0.102 32.391 32.500 -0.011 0.000 0.724 115 K HN 0.318 nan 8.250 nan 0.000 0.446 116 V N 1.441 121.354 119.914 -0.002 0.000 2.379 116 V HA -0.204 3.917 4.120 0.000 0.000 0.245 116 V C 2.086 178.241 176.094 0.102 0.000 1.044 116 V CA 1.410 63.749 62.300 0.065 0.000 1.036 116 V CB -0.297 31.545 31.823 0.033 0.000 0.664 116 V HN 0.251 nan 8.190 nan 0.000 0.453 117 I N 0.800 121.340 120.570 -0.050 0.000 2.208 117 I HA -0.263 3.907 4.170 0.000 0.000 0.245 117 I C 2.877 178.997 176.117 0.005 0.000 1.097 117 I CA 2.107 63.352 61.300 -0.092 0.000 1.363 117 I CB -0.586 37.196 38.000 -0.363 0.000 1.051 117 I HN 0.359 nan 8.210 nan 0.000 0.413 118 K N 0.477 120.869 120.400 -0.013 0.000 2.148 118 K HA -0.132 4.188 4.320 0.000 0.000 0.204 118 K C 2.058 178.656 176.600 -0.003 0.000 1.050 118 K CA 1.674 57.959 56.287 -0.002 0.000 0.942 118 K CB -1.263 31.228 32.500 -0.015 0.000 0.724 118 K HN 0.586 nan 8.250 nan 0.000 0.446 119 S N -0.199 115.496 115.700 -0.008 0.000 2.562 119 S HA 0.017 4.487 4.470 0.000 0.000 0.221 119 S C 0.297 174.722 174.600 -0.293 0.000 0.975 119 S CA 0.276 58.402 58.200 -0.123 0.000 0.918 119 S CB -0.382 62.731 63.200 -0.145 0.000 0.772 119 S HN 0.702 nan 8.310 nan 0.000 0.531 120 H N 1.499 120.562 119.070 -0.012 0.000 2.418 120 H HA 0.394 4.950 4.556 0.000 0.000 0.238 120 H C -2.353 172.983 175.328 0.014 0.000 1.403 120 H CA -1.633 54.416 56.048 0.001 0.000 1.419 120 H CB 1.010 30.773 29.762 0.003 0.000 1.463 120 H HN 0.251 nan 8.280 nan 0.000 0.515 121 P HA -0.018 nan 4.420 nan 0.000 0.240 121 P C 1.039 178.378 177.300 0.065 0.000 1.190 121 P CA 0.522 63.659 63.100 0.062 0.000 0.781 121 P CB 0.612 32.329 31.700 0.029 0.000 0.931 122 N N -0.365 118.374 118.700 0.065 0.000 2.457 122 N HA -0.027 4.713 4.740 0.000 0.000 0.180 122 N C 0.545 176.094 175.510 0.064 0.000 1.050 122 N CA 0.654 53.737 53.050 0.055 0.000 0.906 122 N CB -0.014 38.500 38.487 0.045 0.000 0.968 122 N HN 0.388 nan 8.380 nan 0.000 0.445 123 Q N 0.379 120.236 119.800 0.096 0.000 2.256 123 Q HA 0.358 4.698 4.340 0.000 0.000 0.257 123 Q C -0.310 175.763 176.000 0.121 0.000 0.936 123 Q CA -0.539 55.321 55.803 0.095 0.000 0.903 123 Q CB 2.104 30.901 28.738 0.098 0.000 1.263 123 Q HN 0.009 nan 8.270 nan 0.000 0.440 124 I N 2.605 123.244 120.570 0.115 0.000 2.441 124 I HA 0.157 4.327 4.170 0.000 0.000 0.287 124 I C -0.417 175.868 176.117 0.279 0.000 1.049 124 I CA 0.022 61.419 61.300 0.161 0.000 1.381 124 I CB -0.214 37.830 38.000 0.073 0.000 1.409 124 I HN 0.571 nan 8.210 nan 0.000 0.523 125 F N 6.748 126.766 119.950 0.114 0.000 2.449 125 F HA 0.448 4.975 4.527 0.000 0.000 0.342 125 F C -0.119 175.719 175.800 0.063 0.000 1.127 125 F CA -0.429 57.611 58.000 0.066 0.000 0.975 125 F CB 1.150 40.154 39.000 0.006 0.000 1.146 125 F HN 0.511 nan 8.300 nan 0.000 0.444 126 Q N 4.376 123.761 119.800 -0.692 0.000 2.356 126 Q HA 0.551 4.892 4.340 0.000 0.000 0.270 126 Q C -0.957 174.350 176.000 -1.155 0.000 1.058 126 Q CA -0.764 54.706 55.803 -0.554 0.000 0.802 126 Q CB 1.927 30.688 28.738 0.037 0.000 1.303 126 Q HN 0.811 nan 8.270 nan 0.000 0.444 127 S N 1.192 116.411 115.700 -0.801 0.000 2.719 127 S HA 0.704 5.174 4.470 0.000 0.000 0.285 127 S C 0.472 174.618 174.600 -0.758 0.000 1.137 127 S CA -0.348 57.347 58.200 -0.842 0.000 1.012 127 S CB 1.313 64.209 63.200 -0.506 0.000 1.134 127 S HN 0.735 nan 8.310 nan 0.000 0.544 128 G N 0.120 108.527 108.800 -0.654 0.000 4.637 128 G HA2 0.506 4.466 3.960 0.000 0.000 0.308 128 G HA3 0.506 4.466 3.960 0.000 0.000 0.308 128 G C -0.707 174.151 174.900 -0.069 0.000 1.377 128 G CA -0.409 44.528 45.100 -0.272 0.000 1.176 128 G HN 0.351 nan 8.290 nan 0.000 0.601 132 R N 0.335 120.726 120.500 -0.182 0.000 2.285 132 R HA 0.004 4.344 4.340 0.000 0.000 0.213 132 R C 0.627 176.758 176.300 -0.282 0.000 1.068 132 R CA 1.177 57.005 56.100 -0.453 0.000 1.004 132 R CB 0.072 29.825 30.300 -0.912 0.000 0.873 132 R HN 0.237 nan 8.270 nan 0.000 0.467 133 Y N -0.324 119.969 120.300 -0.012 0.000 2.458 133 Y HA 0.094 4.644 4.550 0.000 0.000 0.254 133 Y C 0.458 176.445 175.900 0.145 0.000 1.120 133 Y CA -0.860 57.281 58.100 0.068 0.000 1.282 133 Y CB 0.173 38.661 38.460 0.048 0.000 1.109 133 Y HN -0.032 nan 8.280 nan 0.000 0.526 134 D N 0.579 121.185 120.400 0.344 0.000 2.455 134 D HA -0.088 4.552 4.640 0.000 0.000 0.241 134 D C 0.983 177.495 176.300 0.353 0.000 1.138 134 D CA 0.403 54.644 54.000 0.402 0.000 0.877 134 D CB 0.842 42.037 40.800 0.659 0.000 1.187 134 D HN 0.140 nan 8.370 nan 0.000 0.451 135 D N 1.421 121.974 120.400 0.254 0.000 2.123 135 D HA -0.157 4.483 4.640 0.000 0.000 0.196 135 D C 1.551 177.977 176.300 0.210 0.000 0.992 135 D CA 1.327 55.445 54.000 0.196 0.000 0.833 135 D CB 0.288 41.157 40.800 0.115 0.000 0.954 135 D HN 0.322 nan 8.370 nan 0.000 0.455 136 S N -1.145 114.656 115.700 0.168 0.000 2.357 136 S HA -0.115 4.355 4.470 0.000 0.000 0.221 136 S C 1.743 176.451 174.600 0.181 0.000 1.031 136 S CA 0.605 58.863 58.200 0.097 0.000 0.982 136 S CB -0.486 62.674 63.200 -0.067 0.000 0.853 136 S HN 0.363 nan 8.310 nan 0.000 0.458 137 Y N 1.922 122.412 120.300 0.317 0.000 2.224 137 Y HA -0.058 4.492 4.550 0.000 0.000 0.289 137 Y C 2.578 178.723 175.900 0.409 0.000 1.146 137 Y CA 1.052 59.402 58.100 0.416 0.000 1.182 137 Y CB -0.263 38.478 38.460 0.469 0.000 0.983 137 Y HN 0.116 nan 8.280 nan 0.000 0.524 138 R N -1.493 119.300 120.500 0.489 0.000 2.092 138 R HA -0.203 4.137 4.340 0.000 0.000 0.231 138 R C 2.059 178.488 176.300 0.214 0.000 1.119 138 R CA 1.601 57.903 56.100 0.336 0.000 0.970 138 R CB -0.684 29.793 30.300 0.296 0.000 0.864 138 R HN 0.397 nan 8.270 nan 0.000 0.440 139 Y N 1.107 121.483 120.300 0.126 0.000 2.181 139 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 139 Y C 2.234 178.175 175.900 0.068 0.000 1.146 139 Y CA 1.410 59.554 58.100 0.073 0.000 1.164 139 Y CB -0.222 38.274 38.460 0.060 0.000 0.982 139 Y HN 0.040 nan 8.280 nan 0.000 0.515 140 A N -0.041 122.903 122.820 0.207 0.000 1.930 140 A HA -0.161 4.159 4.320 0.000 0.000 0.217 140 A C 2.122 179.778 177.584 0.121 0.000 1.175 140 A CA 1.770 53.915 52.037 0.180 0.000 0.627 140 A CB -0.612 18.578 19.000 0.317 0.000 0.815 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 K N 0.482 120.853 120.400 -0.047 0.000 2.097 141 K HA -0.104 4.217 4.320 0.000 0.000 0.206 141 K C 1.976 178.325 176.600 -0.418 0.000 1.049 141 K CA 1.890 57.792 56.287 -0.641 0.000 0.933 141 K CB -0.230 31.643 32.500 -1.044 0.000 0.717 141 K HN 0.448 nan 8.250 nan 0.000 0.442 142 K N 0.201 120.447 120.400 -0.257 0.000 2.057 142 K HA -0.067 4.254 4.320 0.000 0.000 0.206 142 K C 1.977 178.443 176.600 -0.225 0.000 1.050 142 K CA 1.467 57.620 56.287 -0.224 0.000 0.935 142 K CB -0.115 32.271 32.500 -0.190 0.000 0.715 142 K HN 0.157 nan 8.250 nan 0.000 0.439 143 I N 0.646 121.065 120.570 -0.252 0.000 2.142 143 I HA -0.280 3.890 4.170 0.000 0.000 0.240 143 I C 2.241 178.294 176.117 -0.108 0.000 1.078 143 I CA 0.987 62.172 61.300 -0.191 0.000 1.343 143 I CB -0.237 37.652 38.000 -0.185 0.000 1.046 143 I HN -0.017 nan 8.210 nan 0.000 0.405 144 V N 0.873 120.739 119.914 -0.080 0.000 2.287 144 V HA -0.314 3.806 4.120 0.000 0.000 0.248 144 V C 2.074 178.104 176.094 -0.106 0.000 1.053 144 V CA 2.079 64.350 62.300 -0.048 0.000 1.027 144 V CB -0.689 31.147 31.823 0.022 0.000 0.646 144 V HN 0.403 nan 8.190 nan 0.000 0.447 145 D N 0.188 120.480 120.400 -0.180 0.000 2.144 145 D HA -0.123 4.517 4.640 0.000 0.000 0.199 145 D C 1.940 178.174 176.300 -0.110 0.000 0.984 145 D CA 1.097 54.996 54.000 -0.168 0.000 0.834 145 D CB -0.467 40.207 40.800 -0.211 0.000 0.955 145 D HN 0.377 nan 8.370 nan 0.000 0.465 146 N N -0.197 118.441 118.700 -0.104 0.000 2.520 146 N HA 0.025 4.765 4.740 0.000 0.000 0.185 146 N C 1.163 176.641 175.510 -0.054 0.000 1.068 146 N CA 1.111 54.115 53.050 -0.076 0.000 0.911 146 N CB 0.169 38.608 38.487 -0.080 0.000 0.961 146 N HN 0.260 nan 8.380 nan 0.000 0.446 147 G N 0.177 108.946 108.800 -0.050 0.000 2.132 147 G HA2 -0.225 3.735 3.960 0.000 0.000 0.228 147 G HA3 -0.225 3.735 3.960 0.000 0.000 0.228 147 G C 0.161 175.050 174.900 -0.018 0.000 1.000 147 G CA 0.231 45.314 45.100 -0.029 0.000 0.693 147 G HN 0.256 nan 8.290 nan 0.000 0.515 148 D N -0.214 120.171 120.400 -0.026 0.000 2.349 148 D HA 0.144 4.784 4.640 0.000 0.000 0.224 148 D C 2.310 178.613 176.300 0.006 0.000 1.029 148 D CA 1.002 54.991 54.000 -0.019 0.000 0.879 148 D CB 0.077 40.852 40.800 -0.041 0.000 0.906 148 D HN 0.838 nan 8.370 nan 0.000 0.528 149 I N -4.891 115.694 120.570 0.025 0.000 4.050 149 I HA 0.453 4.623 4.170 0.000 0.000 0.327 149 I C 1.069 177.227 176.117 0.069 0.000 1.473 149 I CA -0.360 60.979 61.300 0.066 0.000 1.124 149 I CB 0.573 38.636 38.000 0.105 0.000 1.129 149 I HN -0.073 nan 8.210 nan 0.000 0.428 150 G N 2.434 111.257 108.800 0.038 0.000 2.527 150 G HA2 -0.268 3.692 3.960 0.000 0.000 0.268 150 G HA3 -0.268 3.692 3.960 0.000 0.000 0.268 150 G C -0.339 174.581 174.900 0.033 0.000 1.175 150 G CA -0.005 45.115 45.100 0.034 0.000 0.962 150 G HN 0.443 nan 8.290 nan 0.000 0.560 151 K N 0.270 120.692 120.400 0.037 0.000 2.201 151 K HA 0.531 4.851 4.320 0.000 0.000 0.278 151 K C 0.602 177.226 176.600 0.041 0.000 1.027 151 K CA -0.465 55.840 56.287 0.031 0.000 0.909 151 K CB 1.167 33.682 32.500 0.025 0.000 1.062 151 K HN 0.402 nan 8.250 nan 0.000 0.465 152 I N 5.006 125.596 120.570 0.034 0.000 2.683 152 I HA -0.105 4.065 4.170 0.000 0.000 0.286 152 I C 1.429 177.562 176.117 0.028 0.000 1.175 152 I CA 0.502 61.820 61.300 0.030 0.000 1.429 152 I CB 0.252 38.268 38.000 0.026 0.000 1.371 152 I HN 0.698 nan 8.210 nan 0.000 0.569 153 I N 4.330 124.918 120.570 0.030 0.000 4.124 153 I HA 0.298 4.468 4.170 0.000 0.000 0.311 153 I C 0.136 176.308 176.117 0.092 0.000 1.259 153 I CA 0.070 61.397 61.300 0.046 0.000 1.315 153 I CB 0.563 38.589 38.000 0.042 0.000 1.223 153 I HN 0.525 nan 8.210 nan 0.000 0.441 157 G N 3.450 112.282 108.800 0.053 0.000 2.417 157 G HA2 0.535 4.495 3.960 0.000 0.000 0.320 157 G HA3 0.535 4.495 3.960 0.000 0.000 0.320 157 G C -1.635 173.499 174.900 0.390 0.000 1.204 157 G CA -0.154 45.039 45.100 0.156 0.000 0.923 157 G HN 0.301 nan 8.290 nan 0.000 0.466 158 Y N 0.705 121.060 120.300 0.093 0.000 2.377 158 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 158 Y C 0.605 176.583 175.900 0.129 0.000 1.011 158 Y CA -1.628 56.535 58.100 0.105 0.000 1.093 158 Y CB 2.715 41.241 38.460 0.109 0.000 1.201 158 Y HN 0.672 nan 8.280 nan 0.000 0.455 159 G N 4.215 113.133 108.800 0.197 0.000 2.954 159 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 159 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 159 G C -1.662 173.278 174.900 0.066 0.000 1.574 159 G CA -0.350 44.845 45.100 0.159 0.000 1.088 159 G HN 0.397 nan 8.290 nan 0.000 0.557 160 I N 1.613 122.228 120.570 0.076 0.000 2.447 160 I HA 0.335 4.505 4.170 0.000 0.000 0.287 160 I C -0.885 175.236 176.117 0.006 0.000 1.023 160 I CA -0.706 60.601 61.300 0.012 0.000 1.083 160 I CB 2.221 40.225 38.000 0.006 0.000 1.245 160 I HN 0.176 nan 8.210 nan 0.000 0.434 161 D N 7.756 128.140 120.400 -0.027 0.000 2.313 161 D HA 0.330 4.970 4.640 0.000 0.000 0.247 161 D C -2.292 173.965 176.300 -0.072 0.000 1.094 161 D CA -1.304 52.677 54.000 -0.032 0.000 0.925 161 D CB 0.965 41.734 40.800 -0.051 0.000 1.188 161 D HN 0.197 nan 8.370 nan 0.000 0.430 162 P HA 0.148 nan 4.420 nan 0.000 0.274 162 P C 1.049 178.263 177.300 -0.143 0.000 1.237 162 P CA -0.286 62.739 63.100 -0.124 0.000 0.793 162 P CB 1.045 32.678 31.700 -0.113 0.000 0.977 163 I N 0.967 121.408 120.570 -0.214 0.000 2.194 163 I HA -0.324 3.846 4.170 0.000 0.000 0.246 163 I C 2.530 178.543 176.117 -0.173 0.000 1.093 163 I CA 2.340 63.440 61.300 -0.332 0.000 1.355 163 I CB -0.953 36.797 38.000 -0.418 0.000 1.046 163 I HN 0.413 nan 8.210 nan 0.000 0.413 164 S N 0.755 116.389 115.700 -0.110 0.000 2.407 164 S HA -0.112 4.359 4.470 0.000 0.000 0.235 164 S C 1.415 175.997 174.600 -0.029 0.000 1.036 164 S CA 0.848 59.012 58.200 -0.059 0.000 1.013 164 S CB -1.468 61.703 63.200 -0.049 0.000 0.820 164 S HN 0.471 nan 8.310 nan 0.000 0.476 168 S N 0.455 116.219 115.700 0.106 0.000 2.406 168 S HA -0.083 4.387 4.470 0.000 0.000 0.228 168 S C 1.742 176.448 174.600 0.177 0.000 1.020 168 S CA 0.954 59.218 58.200 0.107 0.000 0.965 168 S CB -0.420 62.825 63.200 0.075 0.000 0.798 168 S HN 0.363 nan 8.310 nan 0.000 0.488 169 F N 3.050 123.054 119.950 0.090 0.000 2.163 169 F HA 0.012 4.539 4.527 0.000 0.000 0.297 169 F C 2.361 178.273 175.800 0.185 0.000 1.094 169 F CA 1.692 59.793 58.000 0.169 0.000 1.290 169 F CB -0.854 38.216 39.000 0.118 0.000 1.017 169 F HN 0.166 nan 8.300 nan 0.000 0.483 170 T N 0.443 115.081 114.554 0.139 0.000 2.708 170 T HA -0.195 4.155 4.350 0.000 0.000 0.266 170 T C 2.236 176.885 174.700 -0.086 0.000 1.037 170 T CA 2.329 64.433 62.100 0.007 0.000 1.146 170 T CB -0.706 68.211 68.868 0.081 0.000 0.865 170 T HN 0.376 nan 8.240 nan 0.000 0.435 171 K N 1.080 121.470 120.400 -0.018 0.000 2.148 171 K HA 0.030 4.350 4.320 0.000 0.000 0.204 171 K C 1.847 178.420 176.600 -0.044 0.000 1.050 171 K CA 1.481 57.753 56.287 -0.025 0.000 0.942 171 K CB -1.292 31.218 32.500 0.016 0.000 0.724 171 K HN 0.543 nan 8.250 nan 0.000 0.446 172 F N 1.215 121.055 119.950 -0.184 0.000 2.128 172 F HA 0.173 4.700 4.527 0.000 0.000 0.295 172 F C 2.449 178.076 175.800 -0.288 0.000 1.100 172 F CA 1.298 59.175 58.000 -0.205 0.000 1.260 172 F CB -0.311 38.579 39.000 -0.184 0.000 1.009 172 F HN 0.164 nan 8.300 nan 0.000 0.476 173 A N -0.382 121.937 122.820 -0.835 0.000 2.119 173 A HA -0.042 4.278 4.320 0.000 0.000 0.217 173 A C 2.030 179.286 177.584 -0.547 0.000 1.153 173 A CA 1.704 53.181 52.037 -0.934 0.000 0.692 173 A CB -1.360 17.064 19.000 -0.960 0.000 0.799 173 A HN 0.478 nan 8.150 nan 0.000 0.458 174 T N -0.392 113.931 114.554 -0.385 0.000 2.904 174 T HA 0.076 4.427 4.350 0.000 0.000 0.267 174 T C 2.119 176.672 174.700 -0.245 0.000 1.059 174 T CA 1.772 63.723 62.100 -0.249 0.000 1.137 174 T CB -0.149 68.622 68.868 -0.162 0.000 0.879 174 T HN 0.768 nan 8.240 nan 0.000 0.467 175 E N 0.984 121.008 120.200 -0.293 0.000 2.075 175 E HA 0.611 4.961 4.350 0.000 0.000 0.190 175 E C 1.040 177.469 176.600 -0.285 0.000 0.969 175 E CA 0.842 57.105 56.400 -0.230 0.000 0.815 175 E CB -0.253 29.355 29.700 -0.153 0.000 0.776 175 E HN 0.670 nan 8.360 nan 0.000 0.457 176 A N 0.271 122.788 122.820 -0.507 0.000 2.469 176 A HA 0.551 4.871 4.320 0.000 0.000 0.299 176 A C -1.368 175.876 177.584 -0.567 0.000 1.098 176 A CA -0.215 51.542 52.037 -0.466 0.000 0.737 176 A CB 1.638 20.434 19.000 -0.340 0.000 1.312 176 A HN 0.134 nan 8.150 nan 0.000 0.414 177 D N 0.751 120.963 120.400 -0.313 0.000 2.343 177 D HA 0.270 4.910 4.640 0.000 0.000 0.255 177 D C 1.360 177.590 176.300 -0.116 0.000 1.187 177 D CA 0.833 54.705 54.000 -0.214 0.000 0.875 177 D CB 1.082 41.800 40.800 -0.137 0.000 1.136 177 D HN 0.449 nan 8.370 nan 0.000 0.469 178 S N 2.440 118.117 115.700 -0.038 0.000 2.528 178 S HA 0.196 4.666 4.470 0.000 0.000 0.219 178 S C 1.635 176.314 174.600 0.131 0.000 0.985 178 S CA 0.501 58.827 58.200 0.210 0.000 0.914 178 S CB 0.078 63.537 63.200 0.433 0.000 0.776 178 S HN 0.847 nan 8.310 nan 0.000 0.526 179 G N 0.259 109.093 108.800 0.056 0.000 2.175 179 G HA2 0.245 4.205 3.960 0.000 0.000 0.244 179 G HA3 0.245 4.205 3.960 0.000 0.000 0.244 179 G C 0.943 175.895 174.900 0.086 0.000 0.982 179 G CA 0.014 45.136 45.100 0.037 0.000 0.641 179 G HN 1.952 nan 8.290 nan 0.000 0.527 180 G N -1.525 107.350 108.800 0.125 0.000 2.699 180 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 180 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 180 G C 0.593 175.569 174.900 0.127 0.000 1.301 180 G CA 0.103 45.297 45.100 0.158 0.000 0.816 180 G HN 1.435 nan 8.290 nan 0.000 0.595 181 I N 0.028 120.630 120.570 0.052 0.000 2.286 181 I HA 0.049 4.219 4.170 0.000 0.000 0.248 181 I C 2.408 178.433 176.117 -0.154 0.000 1.115 181 I CA 2.080 63.312 61.300 -0.112 0.000 1.392 181 I CB -0.324 37.524 38.000 -0.253 0.000 1.065 181 I HN 0.509 nan 8.210 nan 0.000 0.418 182 F N -0.636 119.336 119.950 0.037 0.000 2.163 182 F HA -0.109 4.418 4.527 0.000 0.000 0.297 182 F C 2.470 178.286 175.800 0.027 0.000 1.094 182 F CA 1.358 59.370 58.000 0.020 0.000 1.290 182 F CB -1.157 37.849 39.000 0.009 0.000 1.017 182 F HN -0.148 nan 8.300 nan 0.000 0.483 183 V N -0.472 119.571 119.914 0.216 0.000 2.358 183 V HA -0.231 3.889 4.120 0.000 0.000 0.246 183 V C 0.987 177.128 176.094 0.079 0.000 1.047 183 V CA 1.571 63.948 62.300 0.129 0.000 1.035 183 V CB -0.481 31.401 31.823 0.098 0.000 0.658 183 V HN 0.195 nan 8.190 nan 0.000 0.452 187 I N 1.319 121.925 120.570 0.060 0.000 2.286 187 I HA -0.285 3.885 4.170 0.000 0.000 0.248 187 I C 1.887 177.982 176.117 -0.037 0.000 1.115 187 I CA 1.560 62.876 61.300 0.027 0.000 1.392 187 I CB 0.036 38.062 38.000 0.042 0.000 1.065 187 I HN 0.315 nan 8.210 nan 0.000 0.418 188 H N 0.714 119.829 119.070 0.075 0.000 2.353 188 H HA -0.159 4.397 4.556 0.000 0.000 0.300 188 H C 1.783 177.029 175.328 -0.136 0.000 1.090 188 H CA 1.738 57.756 56.048 -0.049 0.000 1.327 188 H CB -0.389 29.350 29.762 -0.038 0.000 1.383 188 H HN 0.453 nan 8.280 nan 0.000 0.508 189 D N 0.606 121.054 120.400 0.080 0.000 2.144 189 D HA -0.100 4.540 4.640 0.000 0.000 0.199 189 D C 2.382 178.679 176.300 -0.004 0.000 0.984 189 D CA 0.615 54.639 54.000 0.041 0.000 0.834 189 D CB -0.148 40.706 40.800 0.090 0.000 0.955 189 D HN 0.351 nan 8.370 nan 0.000 0.465 190 I N 1.082 121.641 120.570 -0.019 0.000 2.179 190 I HA -0.269 3.901 4.170 0.000 0.000 0.242 190 I C 2.256 178.324 176.117 -0.083 0.000 1.088 190 I CA 1.246 62.523 61.300 -0.039 0.000 1.357 190 I CB -0.202 37.781 38.000 -0.027 0.000 1.051 190 I HN -0.113 nan 8.210 nan 0.000 0.409 191 D N 0.991 121.261 120.400 -0.217 0.000 2.117 191 D HA -0.178 4.462 4.640 0.000 0.000 0.197 191 D C 2.246 178.496 176.300 -0.082 0.000 0.987 191 D CA 1.360 55.161 54.000 -0.333 0.000 0.829 191 D CB -0.054 40.170 40.800 -0.960 0.000 0.961 191 D HN 0.214 nan 8.370 nan 0.000 0.460 192 L N 0.005 121.220 121.223 -0.014 0.000 2.012 192 L HA -0.173 4.167 4.340 0.000 0.000 0.210 192 L C 2.580 179.643 176.870 0.322 0.000 1.073 192 L CA 0.927 55.915 54.840 0.247 0.000 0.748 192 L CB -0.423 41.700 42.059 0.107 0.000 0.891 192 L HN 0.190 nan 8.230 nan 0.000 0.431 193 I N -0.770 119.867 120.570 0.112 0.000 2.226 193 I HA -0.293 3.877 4.170 0.000 0.000 0.245 193 I C 2.765 178.956 176.117 0.124 0.000 1.100 193 I CA 1.257 62.602 61.300 0.075 0.000 1.374 193 I CB -0.318 37.675 38.000 -0.012 0.000 1.057 193 I HN 0.173 nan 8.210 nan 0.000 0.413 194 R N -0.537 120.023 120.500 0.101 0.000 2.096 194 R HA -0.233 4.107 4.340 0.000 0.000 0.235 194 R C 2.124 178.536 176.300 0.186 0.000 1.127 194 R CA 1.816 57.976 56.100 0.099 0.000 0.968 194 R CB -0.439 29.889 30.300 0.045 0.000 0.861 194 R HN 0.442 nan 8.270 nan 0.000 0.440 195 W N 0.554 121.867 121.300 0.023 0.000 2.407 195 W HA -0.075 4.585 4.660 0.000 0.000 0.305 195 W C 1.592 178.114 176.519 0.006 0.000 1.196 195 W CA 0.912 58.258 57.345 0.002 0.000 1.311 195 W CB -0.593 28.861 29.460 -0.010 0.000 1.135 195 W HN -0.095 nan 8.180 nan 0.000 0.514 196 F N 0.601 120.507 119.950 -0.073 0.000 2.146 196 F HA -0.160 4.367 4.527 0.000 0.000 0.298 196 F C 2.794 178.508 175.800 -0.144 0.000 1.096 196 F CA 2.602 60.473 58.000 -0.216 0.000 1.275 196 F CB -1.014 37.911 39.000 -0.125 0.000 1.008 196 F HN -0.083 nan 8.300 nan 0.000 0.480 197 T N -4.115 110.504 114.554 0.109 0.000 3.010 197 T HA 0.294 4.644 4.350 0.000 0.000 0.252 197 T C 1.985 176.695 174.700 0.016 0.000 1.047 197 T CA 0.743 62.872 62.100 0.047 0.000 1.140 197 T CB -0.262 68.631 68.868 0.042 0.000 0.885 197 T HN 0.404 nan 8.240 nan 0.000 0.464 198 G N 1.021 109.839 108.800 0.030 0.000 2.184 198 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 198 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 198 G C 0.058 174.974 174.900 0.027 0.000 0.975 198 G CA 0.323 45.440 45.100 0.028 0.000 0.642 198 G HN 0.674 nan 8.290 nan 0.000 0.536 199 Q N 0.219 120.035 119.800 0.025 0.000 2.252 199 Q HA 0.596 4.937 4.340 0.000 0.000 0.256 199 Q C -0.724 175.286 176.000 0.018 0.000 1.020 199 Q CA -0.462 55.352 55.803 0.017 0.000 0.913 199 Q CB 1.245 29.990 28.738 0.012 0.000 1.286 199 Q HN 0.367 nan 8.270 nan 0.000 0.480 200 D N 0.702 121.108 120.400 0.010 0.000 2.342 200 D HA 0.435 5.075 4.640 0.000 0.000 0.243 200 D C -2.406 173.893 176.300 -0.001 0.000 1.019 200 D CA -1.503 52.500 54.000 0.005 0.000 0.864 200 D CB 1.645 42.447 40.800 0.002 0.000 1.315 200 D HN 0.065 nan 8.370 nan 0.000 0.468 201 P HA 0.020 nan 4.420 nan 0.000 0.271 201 P C 0.924 178.217 177.300 -0.011 0.000 1.216 201 P CA -0.276 62.818 63.100 -0.010 0.000 0.771 201 P CB 0.835 32.524 31.700 -0.018 0.000 0.864 202 V N -0.248 119.661 119.914 -0.009 0.000 3.661 202 V HA 0.278 4.398 4.120 0.000 0.000 0.271 202 V C 0.439 176.527 176.094 -0.010 0.000 1.315 202 V CA 0.597 62.891 62.300 -0.010 0.000 1.072 202 V CB -0.556 31.263 31.823 -0.007 0.000 0.830 202 V HN 0.472 nan 8.190 nan 0.000 0.443 203 Q N -0.084 119.711 119.800 -0.008 0.000 2.386 203 Q HA 0.759 5.099 4.340 0.000 0.000 0.274 203 Q C -1.676 174.323 176.000 -0.002 0.000 1.011 203 Q CA -0.032 55.769 55.803 -0.004 0.000 0.867 203 Q CB 2.499 31.237 28.738 -0.001 0.000 1.409 203 Q HN 0.570 nan 8.270 nan 0.000 0.395 204 A N 2.238 125.059 122.820 0.002 0.000 2.422 204 A HA 0.653 4.973 4.320 0.000 0.000 0.302 204 A C -2.330 175.296 177.584 0.069 0.000 1.041 204 A CA -0.367 51.667 52.037 -0.006 0.000 0.708 204 A CB 1.298 20.249 19.000 -0.083 0.000 1.257 204 A HN 0.621 nan 8.150 nan 0.000 0.414 205 Y N 1.584 121.835 120.300 -0.081 0.000 2.332 205 Y HA 0.602 5.152 4.550 0.000 0.000 0.326 205 Y C 0.185 176.038 175.900 -0.079 0.000 0.978 205 Y CA -0.867 57.195 58.100 -0.063 0.000 1.205 205 Y CB 1.365 39.807 38.460 -0.029 0.000 1.131 205 Y HN 0.879 nan 8.280 nan 0.000 0.462 206 G N 6.141 114.708 108.800 -0.388 0.000 2.416 206 G HA2 0.664 4.624 3.960 0.000 0.000 0.329 206 G HA3 0.664 4.624 3.960 0.000 0.000 0.329 206 G C -1.895 172.759 174.900 -0.409 0.000 1.173 206 G CA -0.844 44.033 45.100 -0.372 0.000 0.929 206 G HN 0.636 nan 8.290 nan 0.000 0.475 207 L N 1.095 122.178 121.223 -0.234 0.000 2.422 207 L HA 0.639 4.979 4.340 0.000 0.000 0.264 207 L C 0.235 177.016 176.870 -0.148 0.000 0.984 207 L CA -0.909 53.792 54.840 -0.232 0.000 0.819 207 L CB 2.903 44.803 42.059 -0.266 0.000 1.330 207 L HN 0.737 nan 8.230 nan 0.000 0.410 208 T N -1.663 112.732 114.554 -0.264 0.000 2.942 208 T HA 0.745 5.095 4.350 0.000 0.000 0.289 208 T C -0.538 174.051 174.700 -0.185 0.000 1.044 208 T CA -0.882 61.002 62.100 -0.360 0.000 1.023 208 T CB 2.093 70.378 68.868 -0.972 0.000 1.123 208 T HN 0.456 nan 8.240 nan 0.000 0.512 209 S N -0.074 115.596 115.700 -0.050 0.000 2.536 209 S HA 0.522 4.992 4.470 0.000 0.000 0.271 209 S C -1.005 173.671 174.600 0.127 0.000 1.134 209 S CA -0.765 57.459 58.200 0.039 0.000 0.897 209 S CB 1.169 64.359 63.200 -0.017 0.000 1.094 209 S HN 0.688 nan 8.310 nan 0.000 0.473 210 N N 3.254 122.021 118.700 0.111 0.000 2.365 210 N HA 0.316 5.056 4.740 0.000 0.000 0.257 210 N C 1.013 176.520 175.510 -0.006 0.000 1.287 210 N CA -0.017 53.069 53.050 0.059 0.000 0.882 210 N CB 0.199 38.724 38.487 0.063 0.000 1.250 210 N HN 0.598 nan 8.380 nan 0.000 0.507 211 I N 0.444 121.002 120.570 -0.020 0.000 2.226 211 I HA -0.221 3.949 4.170 0.000 0.000 0.245 211 I C 2.257 178.313 176.117 -0.103 0.000 1.100 211 I CA 1.272 62.545 61.300 -0.045 0.000 1.374 211 I CB 0.015 37.994 38.000 -0.035 0.000 1.057 211 I HN 0.103 nan 8.210 nan 0.000 0.413 212 A N 0.276 122.995 122.820 -0.169 0.000 1.968 212 A HA 0.322 4.642 4.320 0.000 0.000 0.217 212 A C 1.434 178.772 177.584 -0.410 0.000 1.169 212 A CA 1.243 53.048 52.037 -0.387 0.000 0.638 212 A CB -0.232 18.460 19.000 -0.514 0.000 0.812 212 A HN 0.377 nan 8.150 nan 0.000 0.446 213 A N -0.725 121.982 122.820 -0.187 0.000 3.127 213 A HA 0.614 4.934 4.320 0.000 0.000 0.319 213 A C -2.124 175.440 177.584 -0.032 0.000 1.104 213 A CA -0.891 51.101 52.037 -0.074 0.000 0.802 213 A CB 0.506 19.513 19.000 0.012 0.000 1.193 213 A HN 0.077 nan 8.150 nan 0.000 0.479 214 P HA -0.189 nan 4.420 nan 0.000 0.222 214 P C 1.665 178.949 177.300 -0.027 0.000 1.147 214 P CA 0.998 64.083 63.100 -0.025 0.000 0.790 214 P CB 0.250 31.938 31.700 -0.021 0.000 0.780 215 Q N -0.090 119.702 119.800 -0.014 0.000 2.364 215 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 215 Q C 1.742 177.727 176.000 -0.026 0.000 0.970 215 Q CA 1.266 57.061 55.803 -0.014 0.000 0.888 215 Q CB -1.257 27.485 28.738 0.006 0.000 0.951 215 Q HN 0.319 nan 8.270 nan 0.000 0.469 216 L N 0.541 121.749 121.223 -0.025 0.000 2.313 216 L HA 0.040 4.380 4.340 0.000 0.000 0.214 216 L C 2.470 179.250 176.870 -0.149 0.000 1.119 216 L CA 0.647 55.461 54.840 -0.044 0.000 0.809 216 L CB -0.448 41.618 42.059 0.012 0.000 0.933 216 L HN 0.234 nan 8.230 nan 0.000 0.449 217 A N -0.463 122.261 122.820 -0.159 0.000 2.067 217 A HA -0.180 4.140 4.320 0.000 0.000 0.219 217 A C 1.807 179.299 177.584 -0.154 0.000 1.158 217 A CA 1.315 53.224 52.037 -0.214 0.000 0.661 217 A CB -0.300 18.619 19.000 -0.134 0.000 0.801 217 A HN 0.339 nan 8.150 nan 0.000 0.452 218 D N 0.072 120.407 120.400 -0.107 0.000 2.224 218 D HA -0.066 4.574 4.640 0.000 0.000 0.205 218 D C 1.423 177.663 176.300 -0.099 0.000 0.965 218 D CA 1.484 55.432 54.000 -0.085 0.000 0.852 218 D CB -0.065 40.699 40.800 -0.061 0.000 0.947 218 D HN 0.767 nan 8.370 nan 0.000 0.494 219 I N -4.141 116.356 120.570 -0.122 0.000 3.936 219 I HA 0.420 4.590 4.170 0.000 0.000 0.330 219 I C 0.994 177.017 176.117 -0.157 0.000 1.509 219 I CA -0.226 60.994 61.300 -0.133 0.000 1.126 219 I CB 0.516 38.433 38.000 -0.139 0.000 1.115 219 I HN -0.128 nan 8.210 nan 0.000 0.424 220 G N 1.035 109.718 108.800 -0.195 0.000 2.179 220 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 220 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 220 G C -0.029 174.683 174.900 -0.313 0.000 1.010 220 G CA 0.219 45.175 45.100 -0.240 0.000 0.736 220 G HN 0.537 nan 8.290 nan 0.000 0.513 221 E N -1.109 118.892 120.200 -0.332 0.000 2.227 221 E HA 0.732 5.083 4.350 0.000 0.000 0.268 221 E C -0.536 175.763 176.600 -0.501 0.000 0.990 221 E CA -0.564 55.700 56.400 -0.226 0.000 0.856 221 E CB 0.977 30.699 29.700 0.036 0.000 1.159 221 E HN 0.106 nan 8.360 nan 0.000 0.401 222 F N 1.002 120.968 119.950 0.028 0.000 2.518 222 F HA 0.154 4.681 4.527 0.000 0.000 0.323 222 F C 1.515 177.276 175.800 -0.066 0.000 1.129 222 F CA -0.637 57.345 58.000 -0.029 0.000 0.920 222 F CB 1.473 40.432 39.000 -0.068 0.000 1.160 222 F HN 0.383 nan 8.300 nan 0.000 0.440 223 E N 1.324 121.583 120.200 0.098 0.000 2.051 223 E HA -0.105 4.245 4.350 0.000 0.000 0.192 223 E C -0.105 176.463 176.600 -0.054 0.000 0.991 223 E CA 1.247 57.648 56.400 0.002 0.000 0.799 223 E CB 0.295 29.990 29.700 -0.008 0.000 0.748 223 E HN 0.583 nan 8.360 nan 0.000 0.449 224 T N -0.610 113.915 114.554 -0.048 0.000 2.876 224 T HA 0.632 4.982 4.350 0.000 0.000 0.289 224 T C -0.499 174.065 174.700 -0.225 0.000 1.014 224 T CA -0.250 61.770 62.100 -0.134 0.000 0.986 224 T CB 1.772 70.578 68.868 -0.104 0.000 1.021 224 T HN 0.158 nan 8.240 nan 0.000 0.458 225 G N 1.090 109.653 108.800 -0.394 0.000 2.590 225 G HA2 0.626 4.587 3.960 0.000 0.000 0.310 225 G HA3 0.626 4.587 3.960 0.000 0.000 0.310 225 G C -1.386 173.349 174.900 -0.274 0.000 1.347 225 G CA -0.508 44.203 45.100 -0.648 0.000 0.963 225 G HN 0.683 nan 8.290 nan 0.000 0.494 226 V N 1.090 121.042 119.914 0.063 0.000 2.483 226 V HA 0.789 4.910 4.120 0.000 0.000 0.297 226 V C 0.173 176.408 176.094 0.235 0.000 1.027 226 V CA -0.760 61.633 62.300 0.154 0.000 0.855 226 V CB 1.206 33.044 31.823 0.024 0.000 0.995 226 V HN 1.153 nan 8.190 nan 0.000 0.424 227 A N 4.101 127.052 122.820 0.218 0.000 2.365 227 A HA 0.843 5.164 4.320 0.000 0.000 0.318 227 A C -0.767 176.837 177.584 0.034 0.000 1.091 227 A CA -0.657 51.367 52.037 -0.020 0.000 0.763 227 A CB 1.837 20.656 19.000 -0.302 0.000 1.248 227 A HN 0.777 nan 8.150 nan 0.000 0.442 228 Q N 1.399 121.229 119.800 0.050 0.000 2.316 228 Q HA 0.715 5.055 4.340 0.000 0.000 0.264 228 Q C -1.820 174.222 176.000 0.070 0.000 0.987 228 Q CA -0.472 55.396 55.803 0.108 0.000 0.852 228 Q CB 1.292 30.142 28.738 0.186 0.000 1.287 228 Q HN 0.730 nan 8.270 nan 0.000 0.448 229 L N 3.180 124.431 121.223 0.048 0.000 2.365 229 L HA 0.591 4.931 4.340 0.000 0.000 0.273 229 L C -0.253 176.634 176.870 0.028 0.000 1.000 229 L CA -0.766 54.084 54.840 0.018 0.000 0.819 229 L CB 1.901 43.952 42.059 -0.013 0.000 1.284 229 L HN 0.569 nan 8.230 nan 0.000 0.418 233 D N 0.954 121.357 120.400 0.005 0.000 2.559 233 D HA 0.611 5.251 4.640 0.000 0.000 0.234 233 D C 1.280 177.585 176.300 0.008 0.000 1.226 233 D CA 0.172 54.176 54.000 0.005 0.000 0.830 233 D CB -0.522 40.281 40.800 0.005 0.000 1.028 233 D HN 1.564 nan 8.370 nan 0.000 0.492 234 G N -0.714 108.092 108.800 0.009 0.000 2.194 234 G HA2 -0.155 3.805 3.960 0.000 0.000 0.236 234 G HA3 -0.155 3.805 3.960 0.000 0.000 0.236 234 G C 0.664 175.576 174.900 0.021 0.000 0.987 234 G CA 0.120 45.228 45.100 0.013 0.000 0.635 234 G HN 0.998 nan 8.290 nan 0.000 0.520 235 V N 1.705 121.630 119.914 0.019 0.000 2.811 235 V HA 0.496 4.617 4.120 0.000 0.000 0.302 235 V C 0.952 177.067 176.094 0.036 0.000 1.063 235 V CA 0.296 62.610 62.300 0.024 0.000 1.088 235 V CB 1.383 33.210 31.823 0.007 0.000 0.982 235 V HN 0.333 nan 8.190 nan 0.000 0.485 236 I N 3.062 123.677 120.570 0.075 0.000 2.530 236 I HA 0.791 4.962 4.170 0.000 0.000 0.297 236 I C 0.058 176.217 176.117 0.070 0.000 1.011 236 I CA -0.451 60.924 61.300 0.125 0.000 1.107 236 I CB 1.907 40.031 38.000 0.207 0.000 1.285 236 I HN 0.699 nan 8.210 nan 0.000 0.436 237 A N 3.364 126.196 122.820 0.020 0.000 2.498 237 A HA 0.879 5.200 4.320 0.000 0.000 0.298 237 A C -0.816 176.762 177.584 -0.011 0.000 1.075 237 A CA -0.505 51.438 52.037 -0.157 0.000 0.714 237 A CB 1.921 20.837 19.000 -0.141 0.000 1.299 237 A HN 0.585 nan 8.150 nan 0.000 0.407 238 T N 1.640 116.156 114.554 -0.063 0.000 2.861 238 T HA 0.636 4.986 4.350 0.000 0.000 0.287 238 T C -0.825 173.928 174.700 0.089 0.000 1.003 238 T CA -0.194 61.965 62.100 0.099 0.000 0.977 238 T CB 0.798 69.818 68.868 0.254 0.000 0.996 238 T HN 0.475 nan 8.240 nan 0.000 0.448 239 L N 3.704 125.004 121.223 0.128 0.000 2.365 239 L HA 0.685 5.025 4.340 0.000 0.000 0.273 239 L C -0.802 176.178 176.870 0.184 0.000 1.000 239 L CA -0.907 54.033 54.840 0.168 0.000 0.819 239 L CB 1.784 43.947 42.059 0.172 0.000 1.284 239 L HN 0.497 nan 8.230 nan 0.000 0.418 240 I N 1.917 122.554 120.570 0.111 0.000 2.478 240 I HA 0.500 4.670 4.170 0.000 0.000 0.287 240 I C 0.064 176.123 176.117 -0.097 0.000 1.042 240 I CA -0.439 60.819 61.300 -0.070 0.000 1.067 240 I CB 2.097 39.870 38.000 -0.378 0.000 1.233 240 I HN 0.646 nan 8.210 nan 0.000 0.431 241 G N 3.416 112.130 108.800 -0.143 0.000 2.416 241 G HA2 0.811 4.771 3.960 0.000 0.000 0.329 241 G HA3 0.811 4.771 3.960 0.000 0.000 0.329 241 G C -0.619 174.168 174.900 -0.188 0.000 1.173 241 G CA -0.722 44.286 45.100 -0.152 0.000 0.929 241 G HN 0.834 nan 8.290 nan 0.000 0.475 242 G N -0.003 108.711 108.800 -0.144 0.000 2.660 242 G HA2 0.584 4.545 3.960 0.000 0.000 0.290 242 G HA3 0.584 4.545 3.960 0.000 0.000 0.290 242 G C -0.421 174.410 174.900 -0.116 0.000 1.432 242 G CA -0.794 44.231 45.100 -0.125 0.000 0.807 242 G HN 0.562 nan 8.290 nan 0.000 0.485 243 R N -0.355 120.095 120.500 -0.084 0.000 2.592 243 R HA 0.237 4.577 4.340 0.000 0.000 0.439 243 R C -0.249 176.057 176.300 0.010 0.000 0.995 243 R CA -0.408 55.633 56.100 -0.097 0.000 1.141 243 R CB 0.669 30.836 30.300 -0.221 0.000 1.495 243 R HN 0.548 nan 8.270 nan 0.000 0.579 244 H N 0.244 119.276 119.070 -0.065 0.000 2.885 244 H HA 0.323 4.879 4.556 0.000 0.000 0.237 244 H C -0.673 174.648 175.328 -0.012 0.000 1.229 244 H CA -0.126 55.902 56.048 -0.032 0.000 0.947 244 H CB 1.051 30.799 29.762 -0.023 0.000 2.223 244 H HN 0.203 nan 8.280 nan 0.000 0.628 245 A N 0.508 123.329 122.820 0.002 0.000 2.440 245 A HA 0.489 4.809 4.320 0.000 0.000 0.251 245 A C 1.305 178.868 177.584 -0.035 0.000 1.089 245 A CA 0.535 52.582 52.037 0.017 0.000 0.779 245 A CB 0.447 19.406 19.000 -0.068 0.000 1.022 245 A HN 0.497 nan 8.150 nan 0.000 0.492 246 A N 1.508 124.374 122.820 0.075 0.000 1.975 246 A HA 0.009 4.329 4.320 0.000 0.000 0.215 246 A C 1.757 179.370 177.584 0.047 0.000 1.170 246 A CA 1.337 53.402 52.037 0.045 0.000 0.656 246 A CB -0.660 18.388 19.000 0.080 0.000 0.821 246 A HN 1.042 nan 8.150 nan 0.000 0.449 247 H N -1.581 117.484 119.070 -0.008 0.000 2.448 247 H HA 0.369 4.925 4.556 0.000 0.000 0.292 247 H C 0.947 176.270 175.328 -0.009 0.000 1.035 247 H CA 1.461 57.501 56.048 -0.014 0.000 1.349 247 H CB -0.282 29.470 29.762 -0.017 0.000 1.425 247 H HN 0.536 nan 8.280 nan 0.000 0.539 248 G N 0.547 109.036 108.800 -0.517 0.000 2.403 248 G HA2 -0.102 3.858 3.960 0.000 0.000 0.223 248 G HA3 -0.102 3.858 3.960 0.000 0.000 0.223 248 G C -1.539 173.149 174.900 -0.354 0.000 1.287 248 G CA -0.362 44.545 45.100 -0.321 0.000 0.982 248 G HN 0.415 nan 8.290 nan 0.000 0.471 249 N N 0.981 119.582 118.700 -0.166 0.000 2.406 249 N HA 0.346 5.086 4.740 0.000 0.000 0.251 249 N C -0.593 174.915 175.510 -0.004 0.000 1.069 249 N CA -0.092 52.928 53.050 -0.051 0.000 0.947 249 N CB 1.244 39.760 38.487 0.048 0.000 1.111 249 N HN 0.482 nan 8.380 nan 0.000 0.497 250 Q N 3.318 123.142 119.800 0.039 0.000 2.322 250 Q HA 0.333 4.673 4.340 0.000 0.000 0.256 250 Q C -1.479 174.660 176.000 0.231 0.000 0.960 250 Q CA -0.451 55.469 55.803 0.195 0.000 0.934 250 Q CB 1.037 29.968 28.738 0.321 0.000 1.200 250 Q HN 0.321 nan 8.270 nan 0.000 0.435 251 V N 5.103 125.160 119.914 0.238 0.000 2.398 251 V HA 0.434 4.554 4.120 0.000 0.000 0.282 251 V C -0.759 175.497 176.094 0.270 0.000 1.014 251 V CA -0.646 61.834 62.300 0.300 0.000 0.838 251 V CB 1.446 33.505 31.823 0.392 0.000 1.018 251 V HN 0.823 nan 8.190 nan 0.000 0.432 252 E N 4.124 124.481 120.200 0.262 0.000 2.293 252 E HA 0.728 5.078 4.350 0.000 0.000 0.270 252 E C -2.062 174.605 176.600 0.113 0.000 0.879 252 E CA -0.897 55.580 56.400 0.128 0.000 0.756 252 E CB 2.720 32.430 29.700 0.017 0.000 1.208 252 E HN 0.501 nan 8.360 nan 0.000 0.428 253 L N 3.397 124.646 121.223 0.042 0.000 2.441 253 L HA 0.405 4.745 4.340 0.000 0.000 0.270 253 L C -1.224 175.583 176.870 -0.106 0.000 0.973 253 L CA -0.242 54.596 54.840 -0.003 0.000 0.842 253 L CB 1.767 43.903 42.059 0.128 0.000 1.239 253 L HN 0.619 nan 8.230 nan 0.000 0.406 254 E N 4.178 124.285 120.200 -0.155 0.000 2.156 254 E HA 0.629 4.979 4.350 0.000 0.000 0.279 254 E C -1.403 175.073 176.600 -0.208 0.000 0.965 254 E CA -0.610 55.701 56.400 -0.148 0.000 0.789 254 E CB 1.487 31.105 29.700 -0.137 0.000 1.098 254 E HN 0.525 nan 8.360 nan 0.000 0.397 258 S N -1.193 114.586 115.700 0.132 0.000 2.489 258 S HA 0.077 4.547 4.470 0.000 0.000 0.228 258 S C 0.870 175.538 174.600 0.115 0.000 0.995 258 S CA 1.426 59.695 58.200 0.115 0.000 0.934 258 S CB 0.065 63.306 63.200 0.069 0.000 0.771 258 S HN 0.641 nan 8.310 nan 0.000 0.522 259 N N 0.725 119.492 118.700 0.112 0.000 2.664 259 N HA 0.430 5.171 4.740 0.000 0.000 0.287 259 N C -0.368 175.180 175.510 0.063 0.000 1.869 259 N CA 0.687 53.778 53.050 0.068 0.000 0.832 259 N CB 0.797 39.306 38.487 0.037 0.000 1.293 259 N HN 0.612 nan 8.380 nan 0.000 0.498 260 G N 0.365 109.223 108.800 0.097 0.000 2.428 260 G HA2 0.058 4.019 3.960 0.000 0.000 0.681 260 G HA3 0.058 4.019 3.960 0.000 0.000 0.681 260 G C -1.738 173.352 174.900 0.318 0.000 1.340 260 G CA -1.054 44.077 45.100 0.051 0.000 0.915 260 G HN 0.064 nan 8.290 nan 0.000 0.645 261 W N -0.297 121.005 121.300 0.005 0.000 2.902 261 W HA 0.804 5.464 4.660 0.000 0.000 0.346 261 W C 0.188 176.707 176.519 0.000 0.000 1.139 261 W CA -1.009 56.339 57.345 0.005 0.000 1.139 261 W CB 1.306 30.769 29.460 0.006 0.000 1.439 261 W HN 1.095 nan 8.180 nan 0.000 0.558 262 V N -0.229 119.833 119.914 0.246 0.000 2.789 262 V HA 0.754 4.874 4.120 0.000 0.000 0.311 262 V C -0.665 175.482 176.094 0.089 0.000 1.073 262 V CA -1.540 60.845 62.300 0.141 0.000 0.921 262 V CB 2.101 33.989 31.823 0.108 0.000 1.009 262 V HN 0.571 nan 8.190 nan 0.000 0.426 263 R N 3.257 123.791 120.500 0.055 0.000 2.480 263 R HA 0.748 5.088 4.340 0.000 0.000 0.306 263 R C -1.326 174.945 176.300 -0.049 0.000 0.958 263 R CA -0.604 55.490 56.100 -0.008 0.000 0.861 263 R CB 2.184 32.480 30.300 -0.007 0.000 1.171 263 R HN 0.805 nan 8.270 nan 0.000 0.445 264 I N 1.637 122.149 120.570 -0.098 0.000 2.339 264 I HA 0.303 4.473 4.170 0.000 0.000 0.290 264 I C 0.950 176.980 176.117 -0.145 0.000 0.994 264 I CA -0.055 61.139 61.300 -0.176 0.000 1.191 264 I CB 1.986 39.754 38.000 -0.388 0.000 1.343 264 I HN 0.887 nan 8.210 nan 0.000 0.458 265 G N 3.975 112.703 108.800 -0.120 0.000 2.272 265 G HA2 -0.271 3.690 3.960 0.000 0.000 0.280 265 G HA3 -0.271 3.690 3.960 0.000 0.000 0.280 265 G C 0.733 175.622 174.900 -0.018 0.000 1.067 265 G CA 0.544 45.610 45.100 -0.057 0.000 0.902 265 G HN 0.815 nan 8.290 nan 0.000 0.500 266 E N -0.683 119.470 120.200 -0.078 0.000 2.070 266 E HA -0.136 4.214 4.350 0.000 0.000 0.197 266 E C 0.842 177.435 176.600 -0.012 0.000 1.004 266 E CA 1.200 57.529 56.400 -0.118 0.000 0.805 266 E CB 0.025 29.570 29.700 -0.259 0.000 0.744 266 E HN 0.863 nan 8.360 nan 0.000 0.451 267 H N -0.728 118.344 119.070 0.003 0.000 2.495 267 H HA 0.247 4.803 4.556 0.000 0.000 0.348 267 H C -2.239 173.107 175.328 0.031 0.000 1.113 267 H CA -2.799 53.261 56.048 0.020 0.000 1.195 267 H CB 1.728 31.487 29.762 -0.005 0.000 1.521 267 H HN 0.065 nan 8.280 nan 0.000 0.509 268 P HA 0.047 nan 4.420 nan 0.000 0.219 268 P C -0.861 176.480 177.300 0.068 0.000 1.832 268 P CA -0.498 62.667 63.100 0.107 0.000 1.014 268 P CB -0.169 31.604 31.700 0.122 0.000 1.939 269 D N 1.426 121.860 120.400 0.057 0.000 2.450 269 D HA -0.045 4.595 4.640 0.000 0.000 0.247 269 D C 1.401 177.702 176.300 0.003 0.000 1.162 269 D CA -0.117 53.903 54.000 0.033 0.000 0.879 269 D CB 1.338 42.157 40.800 0.032 0.000 1.163 269 D HN 0.083 nan 8.370 nan 0.000 0.472 270 L N 3.835 125.059 121.223 0.001 0.000 2.056 270 L HA -0.153 4.187 4.340 0.000 0.000 0.207 270 L C 0.528 177.391 176.870 -0.013 0.000 1.078 270 L CA 1.804 56.638 54.840 -0.011 0.000 0.749 270 L CB -0.146 41.908 42.059 -0.009 0.000 0.901 270 L HN 0.621 nan 8.230 nan 0.000 0.433 271 N N -2.897 115.799 118.700 -0.007 0.000 3.588 271 N HA 0.214 4.954 4.740 0.000 0.000 0.340 271 N C -0.254 175.255 175.510 -0.002 0.000 1.609 271 N CA -0.663 52.383 53.050 -0.006 0.000 0.811 271 N CB 0.117 38.602 38.487 -0.003 0.000 2.184 271 N HN -0.137 nan 8.380 nan 0.000 0.577 272 R N -0.338 120.163 120.500 0.002 0.000 2.426 272 R HA 0.390 4.731 4.340 0.000 0.000 0.263 272 R C -0.483 175.827 176.300 0.016 0.000 0.961 272 R CA -0.191 55.912 56.100 0.006 0.000 1.086 272 R CB -0.012 30.291 30.300 0.004 0.000 1.186 272 R HN 0.248 nan 8.270 nan 0.000 0.537 273 V N 1.260 121.183 119.914 0.016 0.000 2.394 273 V HA 0.194 4.315 4.120 0.000 0.000 0.282 273 V C 0.317 176.425 176.094 0.023 0.000 1.031 273 V CA -0.400 61.916 62.300 0.028 0.000 0.881 273 V CB 1.725 33.563 31.823 0.025 0.000 0.982 273 V HN 0.071 nan 8.190 nan 0.000 0.451 274 T N 4.779 119.361 114.554 0.047 0.000 2.749 274 T HA 0.483 4.833 4.350 0.000 0.000 0.287 274 T C -0.158 174.570 174.700 0.046 0.000 0.970 274 T CA -0.268 61.835 62.100 0.006 0.000 0.980 274 T CB 1.335 70.217 68.868 0.023 0.000 0.924 274 T HN 0.357 nan 8.240 nan 0.000 0.456 275 V N 4.471 124.353 119.914 -0.053 0.000 2.481 275 V HA 0.482 4.602 4.120 0.000 0.000 0.286 275 V C -0.673 175.358 176.094 -0.105 0.000 1.042 275 V CA -0.679 61.630 62.300 0.015 0.000 0.928 275 V CB 0.812 32.635 31.823 -0.001 0.000 0.986 275 V HN 0.757 nan 8.190 nan 0.000 0.462 276 F N 5.174 125.123 119.950 -0.003 0.000 2.403 276 F HA 0.548 5.075 4.527 0.000 0.000 0.355 276 F C 0.334 176.132 175.800 -0.003 0.000 1.119 276 F CA -0.571 57.427 58.000 -0.003 0.000 1.007 276 F CB 1.233 40.232 39.000 -0.002 0.000 1.194 276 F HN 0.727 nan 8.300 nan 0.000 0.443 277 N N -0.474 118.293 118.700 0.111 0.000 3.387 277 N HA 0.241 4.981 4.740 0.000 0.000 0.322 277 N C 0.175 175.716 175.510 0.051 0.000 1.588 277 N CA -0.763 52.331 53.050 0.073 0.000 0.778 277 N CB 0.139 38.650 38.487 0.040 0.000 1.883 277 N HN 0.224 nan 8.380 nan 0.000 0.628 278 D N -1.304 119.117 120.400 0.034 0.000 2.351 278 D HA -0.163 4.478 4.640 0.000 0.000 0.216 278 D C 0.711 177.020 176.300 0.015 0.000 0.968 278 D CA 1.297 55.312 54.000 0.025 0.000 0.899 278 D CB -0.236 40.576 40.800 0.019 0.000 0.907 278 D HN 0.638 nan 8.370 nan 0.000 0.514 279 Q N -0.362 119.441 119.800 0.005 0.000 2.392 279 Q HA 0.347 4.687 4.340 0.000 0.000 0.203 279 Q C 0.874 176.861 176.000 -0.021 0.000 0.917 279 Q CA 0.377 56.175 55.803 -0.009 0.000 0.939 279 Q CB 0.865 29.593 28.738 -0.017 0.000 1.063 279 Q HN 0.447 nan 8.270 nan 0.000 0.516 280 G N 0.292 109.082 108.800 -0.017 0.000 2.358 280 G HA2 -0.198 3.762 3.960 0.000 0.000 0.198 280 G HA3 -0.198 3.762 3.960 0.000 0.000 0.198 280 G C -1.012 173.815 174.900 -0.121 0.000 1.220 280 G CA -0.610 44.468 45.100 -0.036 0.000 1.187 280 G HN 0.009 nan 8.290 nan 0.000 0.544 281 V N 0.921 120.710 119.914 -0.208 0.000 2.383 281 V HA 0.588 4.708 4.120 0.000 0.000 0.275 281 V C 0.361 176.274 176.094 -0.301 0.000 1.036 281 V CA -0.451 61.587 62.300 -0.437 0.000 0.889 281 V CB 0.997 32.536 31.823 -0.473 0.000 0.985 281 V HN 0.868 nan 8.190 nan 0.000 0.459 282 V N 6.005 125.736 119.914 -0.306 0.000 2.540 282 V HA 0.601 4.721 4.120 0.000 0.000 0.302 282 V C -0.161 175.840 176.094 -0.156 0.000 1.035 282 V CA -0.914 61.277 62.300 -0.182 0.000 0.873 282 V CB 2.204 33.956 31.823 -0.119 0.000 0.992 282 V HN 0.704 nan 8.190 nan 0.000 0.428 283 R N 3.811 124.239 120.500 -0.121 0.000 2.275 283 R HA 0.468 4.808 4.340 0.000 0.000 0.326 283 R C -2.688 173.583 176.300 -0.049 0.000 0.973 283 R CA -2.182 53.873 56.100 -0.075 0.000 0.854 283 R CB 1.461 31.728 30.300 -0.056 0.000 1.156 283 R HN 0.468 nan 8.270 nan 0.000 0.487 284 P HA 0.064 nan 4.420 nan 0.000 0.266 284 P C -0.478 176.824 177.300 0.003 0.000 1.195 284 P CA 0.334 63.427 63.100 -0.011 0.000 0.768 284 P CB 0.693 32.388 31.700 -0.009 0.000 0.838 285 S N 1.248 116.959 115.700 0.017 0.000 2.621 285 S HA 0.461 4.931 4.470 0.000 0.000 0.302 285 S C -0.013 174.588 174.600 0.002 0.000 1.093 285 S CA -0.752 57.467 58.200 0.033 0.000 1.017 285 S CB 0.615 63.872 63.200 0.096 0.000 1.077 285 S HN 0.246 nan 8.310 nan 0.000 0.517 286 L N 2.379 123.600 121.223 -0.004 0.000 2.461 286 L HA 0.138 4.479 4.340 0.000 0.000 0.272 286 L C 1.244 178.092 176.870 -0.037 0.000 1.197 286 L CA 0.037 54.862 54.840 -0.026 0.000 0.836 286 L CB 0.331 42.368 42.059 -0.036 0.000 1.105 286 L HN 0.611 nan 8.230 nan 0.000 0.477 287 Q N 0.660 120.436 119.800 -0.041 0.000 2.317 287 Q HA 0.165 4.505 4.340 0.000 0.000 0.220 287 Q C 0.003 175.986 176.000 -0.028 0.000 0.873 287 Q CA 0.171 55.947 55.803 -0.046 0.000 0.936 287 Q CB 1.004 29.713 28.738 -0.047 0.000 1.105 287 Q HN 0.767 nan 8.270 nan 0.000 0.520 288 S N -0.977 114.706 115.700 -0.030 0.000 2.588 288 S HA 0.378 4.848 4.470 0.000 0.000 0.275 288 S C 0.586 175.200 174.600 0.025 0.000 1.130 288 S CA -0.818 57.371 58.200 -0.018 0.000 0.855 288 S CB 0.459 63.563 63.200 -0.160 0.000 1.116 288 S HN 0.122 nan 8.310 nan 0.000 0.472 289 F N 0.925 120.964 119.950 0.148 0.000 2.202 289 F HA 0.229 4.756 4.527 0.000 0.000 0.301 289 F C 1.900 177.940 175.800 0.401 0.000 1.082 289 F CA 1.226 59.406 58.000 0.300 0.000 1.313 289 F CB -1.127 38.081 39.000 0.345 0.000 1.024 289 F HN 0.687 nan 8.300 nan 0.000 0.495 290 G N 0.506 108.926 108.800 -0.634 0.000 2.404 290 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 290 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 290 G C 1.511 176.410 174.900 -0.002 0.000 1.174 290 G CA 0.693 45.609 45.100 -0.307 0.000 0.780 290 G HN 0.332 nan 8.290 nan 0.000 0.537 291 E N 0.365 120.511 120.200 -0.091 0.000 2.150 291 E HA -0.088 4.263 4.350 0.000 0.000 0.193 291 E C 2.505 179.080 176.600 -0.042 0.000 0.985 291 E CA 0.721 57.096 56.400 -0.042 0.000 0.814 291 E CB -0.120 29.541 29.700 -0.064 0.000 0.752 291 E HN 0.360 nan 8.360 nan 0.000 0.466 292 R N 0.090 120.540 120.500 -0.083 0.000 2.073 292 R HA -0.047 4.293 4.340 0.000 0.000 0.229 292 R C 1.151 177.215 176.300 -0.393 0.000 1.120 292 R CA 1.153 57.083 56.100 -0.284 0.000 0.967 292 R CB -0.365 29.688 30.300 -0.412 0.000 0.862 292 R HN 0.058 nan 8.270 nan 0.000 0.436 293 F N 0.241 120.240 119.950 0.082 0.000 2.708 293 F HA 0.268 4.795 4.527 0.000 0.000 0.300 293 F C 0.999 176.811 175.800 0.021 0.000 1.118 293 F CA -0.511 57.461 58.000 -0.046 0.000 1.307 293 F CB 0.128 38.944 39.000 -0.307 0.000 0.986 293 F HN 0.090 nan 8.300 nan 0.000 0.522 294 D N 0.513 121.088 120.400 0.291 0.000 2.126 294 D HA -0.205 4.435 4.640 0.000 0.000 0.190 294 D C 2.087 178.507 176.300 0.201 0.000 1.001 294 D CA 2.337 56.546 54.000 0.348 0.000 0.841 294 D CB 0.232 41.157 40.800 0.208 0.000 0.949 294 D HN 0.142 nan 8.370 nan 0.000 0.446 295 T N -0.378 114.234 114.554 0.097 0.000 2.746 295 T HA -0.098 4.252 4.350 0.000 0.000 0.267 295 T C 1.971 176.707 174.700 0.060 0.000 1.039 295 T CA 1.375 63.498 62.100 0.038 0.000 1.142 295 T CB -0.569 68.329 68.868 0.049 0.000 0.866 295 T HN 0.288 nan 8.240 nan 0.000 0.444 296 A N 1.223 124.100 122.820 0.095 0.000 1.908 296 A HA -0.043 4.277 4.320 0.000 0.000 0.218 296 A C 1.957 179.519 177.584 -0.036 0.000 1.181 296 A CA 1.417 53.488 52.037 0.056 0.000 0.627 296 A CB -1.032 18.002 19.000 0.056 0.000 0.818 296 A HN 0.431 nan 8.150 nan 0.000 0.445 297 F N 0.716 120.741 119.950 0.125 0.000 2.134 297 F HA -0.134 4.393 4.527 0.000 0.000 0.299 297 F C 2.785 178.609 175.800 0.039 0.000 1.097 297 F CA 1.742 59.816 58.000 0.124 0.000 1.264 297 F CB -1.234 37.859 39.000 0.155 0.000 1.001 297 F HN 0.145 nan 8.300 nan 0.000 0.479 298 T N -0.561 114.026 114.554 0.055 0.000 2.674 298 T HA -0.178 4.172 4.350 0.000 0.000 0.265 298 T C 1.516 176.183 174.700 -0.056 0.000 1.039 298 T CA 1.723 63.736 62.100 -0.146 0.000 1.150 298 T CB -0.403 68.243 68.868 -0.369 0.000 0.864 298 T HN 0.129 nan 8.240 nan 0.000 0.427 299 D N 1.161 121.543 120.400 -0.031 0.000 2.178 299 D HA -0.099 4.542 4.640 0.000 0.000 0.201 299 D C 2.283 178.509 176.300 -0.124 0.000 0.980 299 D CA 1.146 55.148 54.000 0.004 0.000 0.842 299 D CB -0.305 40.566 40.800 0.118 0.000 0.948 299 D HN 0.743 nan 8.370 nan 0.000 0.472 300 E N 0.477 120.435 120.200 -0.403 0.000 2.107 300 E HA -0.093 4.257 4.350 0.000 0.000 0.191 300 E C 2.024 178.460 176.600 -0.274 0.000 0.982 300 E CA 0.766 56.662 56.400 -0.841 0.000 0.809 300 E CB -0.335 28.768 29.700 -0.995 0.000 0.756 300 E HN 0.009 nan 8.360 nan 0.000 0.459 301 V N 1.127 120.936 119.914 -0.174 0.000 2.427 301 V HA -0.241 3.879 4.120 0.000 0.000 0.248 301 V C 2.573 178.695 176.094 0.046 0.000 1.051 301 V CA 2.005 64.216 62.300 -0.148 0.000 1.048 301 V CB -0.556 31.160 31.823 -0.179 0.000 0.666 301 V HN 0.265 nan 8.190 nan 0.000 0.456 302 Q N 0.690 120.500 119.800 0.015 0.000 2.084 302 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 302 Q C 1.838 177.882 176.000 0.073 0.000 0.978 302 Q CA 2.396 58.226 55.803 0.045 0.000 0.844 302 Q CB -0.544 28.212 28.738 0.030 0.000 0.898 302 Q HN 0.698 nan 8.270 nan 0.000 0.426 303 D N -1.204 119.250 120.400 0.090 0.000 2.117 303 D HA -0.180 4.460 4.640 0.000 0.000 0.197 303 D C 1.534 177.930 176.300 0.161 0.000 0.987 303 D CA 1.182 55.276 54.000 0.156 0.000 0.829 303 D CB -0.326 40.652 40.800 0.297 0.000 0.961 303 D HN 0.352 nan 8.370 nan 0.000 0.460 304 F N 0.528 120.498 119.950 0.033 0.000 2.095 304 F HA -0.176 4.351 4.527 0.000 0.000 0.298 304 F C 2.078 177.891 175.800 0.022 0.000 1.104 304 F CA 1.237 59.259 58.000 0.038 0.000 1.232 304 F CB -0.625 38.378 39.000 0.005 0.000 0.987 304 F HN -0.099 nan 8.300 nan 0.000 0.475 305 V N 1.283 121.129 119.914 -0.113 0.000 2.287 305 V HA -0.366 3.754 4.120 0.000 0.000 0.248 305 V C 2.283 178.276 176.094 -0.168 0.000 1.053 305 V CA 2.247 64.436 62.300 -0.185 0.000 1.027 305 V CB -0.955 30.883 31.823 0.024 0.000 0.646 305 V HN 0.391 nan 8.190 nan 0.000 0.447 306 N N 0.715 119.374 118.700 -0.069 0.000 2.104 306 N HA -0.150 4.591 4.740 0.000 0.000 0.190 306 N C 1.665 177.135 175.510 -0.067 0.000 1.024 306 N CA 1.488 54.514 53.050 -0.040 0.000 0.853 306 N CB -0.664 37.833 38.487 0.016 0.000 1.008 306 N HN 0.474 nan 8.380 nan 0.000 0.424 307 N N 0.612 119.262 118.700 -0.083 0.000 2.104 307 N HA -0.091 4.649 4.740 0.000 0.000 0.190 307 N C 1.835 177.255 175.510 -0.149 0.000 1.024 307 N CA 0.612 53.614 53.050 -0.080 0.000 0.853 307 N CB -0.527 37.943 38.487 -0.028 0.000 1.008 307 N HN 0.070 nan 8.380 nan 0.000 0.424 308 V N 1.332 121.065 119.914 -0.301 0.000 2.358 308 V HA -0.129 3.991 4.120 0.000 0.000 0.246 308 V C 2.222 178.227 176.094 -0.147 0.000 1.047 308 V CA 1.039 63.172 62.300 -0.278 0.000 1.035 308 V CB -0.372 31.180 31.823 -0.452 0.000 0.658 308 V HN 0.197 nan 8.190 nan 0.000 0.452 309 I N -0.169 120.326 120.570 -0.125 0.000 2.142 309 I HA -0.197 3.973 4.170 0.000 0.000 0.240 309 I C 2.314 178.405 176.117 -0.044 0.000 1.078 309 I CA 1.432 62.691 61.300 -0.068 0.000 1.343 309 I CB -0.417 37.553 38.000 -0.051 0.000 1.046 309 I HN 0.126 nan 8.210 nan 0.000 0.405 310 V N 0.387 120.279 119.914 -0.038 0.000 2.548 310 V HA 0.030 4.150 4.120 0.000 0.000 0.249 310 V C 1.467 177.552 176.094 -0.015 0.000 1.055 310 V CA 1.287 63.576 62.300 -0.018 0.000 1.065 310 V CB -0.925 30.895 31.823 -0.006 0.000 0.681 310 V HN 0.757 nan 8.190 nan 0.000 0.462 311 G N 0.903 109.688 108.800 -0.025 0.000 2.270 311 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 311 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 311 G C -0.113 174.789 174.900 0.004 0.000 1.079 311 G CA 0.256 45.348 45.100 -0.013 0.000 0.807 311 G HN 0.546 nan 8.290 nan 0.000 0.492 312 K N 0.391 120.794 120.400 0.006 0.000 2.323 312 K HA 0.459 4.779 4.320 0.000 0.000 0.259 312 K C 0.423 177.049 176.600 0.043 0.000 0.947 312 K CA -0.860 55.443 56.287 0.026 0.000 0.819 312 K CB 0.735 33.252 32.500 0.028 0.000 1.109 312 K HN 0.124 nan 8.250 nan 0.000 0.429 313 Q N 3.951 123.787 119.800 0.059 0.000 2.364 313 Q HA 0.160 4.500 4.340 0.000 0.000 0.267 313 Q C -2.066 173.991 176.000 0.095 0.000 0.999 313 Q CA -1.503 54.352 55.803 0.086 0.000 0.886 313 Q CB 0.551 29.343 28.738 0.090 0.000 1.243 313 Q HN 0.551 nan 8.270 nan 0.000 0.415 314 P HA 0.002 nan 4.420 nan 0.000 0.272 314 P C 0.354 177.713 177.300 0.099 0.000 1.230 314 P CA -0.037 63.141 63.100 0.130 0.000 0.788 314 P CB 0.954 32.753 31.700 0.165 0.000 0.949 315 E N 0.443 120.687 120.200 0.074 0.000 2.077 315 E HA -0.053 4.297 4.350 0.000 0.000 0.193 315 E C 0.045 176.672 176.600 0.045 0.000 0.989 315 E CA 0.761 57.188 56.400 0.046 0.000 0.800 315 E CB 0.062 29.769 29.700 0.011 0.000 0.746 315 E HN 0.181 nan 8.360 nan 0.000 0.452 316 V N 3.025 122.965 119.914 0.044 0.000 2.446 316 V HA 0.002 4.122 4.120 0.000 0.000 0.276 316 V C 0.697 176.864 176.094 0.120 0.000 1.030 316 V CA 0.267 62.610 62.300 0.072 0.000 1.033 316 V CB 0.496 32.384 31.823 0.108 0.000 0.993 316 V HN 0.290 nan 8.190 nan 0.000 0.477 317 T N 2.215 116.843 114.554 0.124 0.000 2.849 317 T HA 0.394 4.744 4.350 0.000 0.000 0.276 317 T C 1.185 175.991 174.700 0.176 0.000 0.971 317 T CA -0.495 61.689 62.100 0.140 0.000 0.949 317 T CB 1.455 70.384 68.868 0.102 0.000 1.093 317 T HN 0.130 nan 8.240 nan 0.000 0.545 318 V N 0.773 120.786 119.914 0.164 0.000 2.453 318 V HA 0.023 4.143 4.120 0.000 0.000 0.247 318 V C 3.191 179.349 176.094 0.107 0.000 1.048 318 V CA 2.321 64.704 62.300 0.139 0.000 1.049 318 V CB -1.734 30.098 31.823 0.015 0.000 0.672 318 V HN 1.072 nan 8.190 nan 0.000 0.457 319 D N -0.236 120.214 120.400 0.084 0.000 2.218 319 D HA -0.241 4.400 4.640 0.000 0.000 0.204 319 D C 1.768 178.123 176.300 0.091 0.000 0.976 319 D CA 1.402 55.443 54.000 0.069 0.000 0.853 319 D CB -0.372 40.457 40.800 0.048 0.000 0.939 319 D HN 0.512 nan 8.370 nan 0.000 0.481 320 D N 0.089 120.562 120.400 0.121 0.000 2.097 320 D HA -0.033 4.607 4.640 0.000 0.000 0.195 320 D C 2.552 178.990 176.300 0.229 0.000 0.989 320 D CA 1.503 55.587 54.000 0.140 0.000 0.827 320 D CB -0.792 40.098 40.800 0.151 0.000 0.966 320 D HN 0.441 nan 8.370 nan 0.000 0.456 321 G N 0.580 109.562 108.800 0.304 0.000 2.408 321 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 321 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 321 G C 1.827 176.857 174.900 0.217 0.000 1.150 321 G CA 0.187 45.485 45.100 0.330 0.000 0.776 321 G HN 0.242 nan 8.290 nan 0.000 0.542 322 I N 0.108 120.772 120.570 0.157 0.000 2.202 322 I HA -0.091 4.079 4.170 0.000 0.000 0.242 322 I C 2.800 178.986 176.117 0.115 0.000 1.091 322 I CA 1.099 62.479 61.300 0.133 0.000 1.368 322 I CB -0.147 37.903 38.000 0.083 0.000 1.058 322 I HN 0.061 nan 8.210 nan 0.000 0.410 323 K N 0.934 121.384 120.400 0.083 0.000 2.009 323 K HA -0.184 4.136 4.320 0.000 0.000 0.210 323 K C 2.265 178.903 176.600 0.063 0.000 1.049 323 K CA 1.697 58.014 56.287 0.050 0.000 0.929 323 K CB -0.358 32.162 32.500 0.034 0.000 0.714 323 K HN 0.311 nan 8.250 nan 0.000 0.440 324 A N 1.148 124.017 122.820 0.082 0.000 1.940 324 A HA -0.194 4.126 4.320 0.000 0.000 0.219 324 A C 2.108 179.759 177.584 0.111 0.000 1.176 324 A CA 1.397 53.477 52.037 0.071 0.000 0.631 324 A CB -0.566 18.474 19.000 0.067 0.000 0.814 324 A HN 0.262 nan 8.150 nan 0.000 0.446 325 L N -0.366 120.953 121.223 0.160 0.000 2.027 325 L HA -0.129 4.211 4.340 0.000 0.000 0.206 325 L C 2.351 179.358 176.870 0.229 0.000 1.074 325 L CA 2.201 57.154 54.840 0.189 0.000 0.745 325 L CB -0.397 41.798 42.059 0.226 0.000 0.898 325 L HN 0.328 nan 8.230 nan 0.000 0.433 326 K N -0.388 120.140 120.400 0.214 0.000 2.009 326 K HA -0.199 4.121 4.320 0.000 0.000 0.210 326 K C 2.067 178.720 176.600 0.089 0.000 1.049 326 K CA 2.130 58.504 56.287 0.145 0.000 0.929 326 K CB -0.453 32.026 32.500 -0.034 0.000 0.714 326 K HN 0.325 nan 8.250 nan 0.000 0.440 327 I N 1.087 121.685 120.570 0.046 0.000 2.163 327 I HA -0.323 3.847 4.170 0.000 0.000 0.243 327 I C 2.537 178.645 176.117 -0.015 0.000 1.085 327 I CA 1.387 62.689 61.300 0.003 0.000 1.347 327 I CB -0.417 37.580 38.000 -0.006 0.000 1.044 327 I HN 0.186 nan 8.210 nan 0.000 0.408 328 A N 0.404 123.243 122.820 0.032 0.000 1.933 328 A HA -0.182 4.138 4.320 0.000 0.000 0.218 328 A C 2.310 179.924 177.584 0.050 0.000 1.175 328 A CA 1.415 53.478 52.037 0.043 0.000 0.628 328 A CB -0.338 18.732 19.000 0.117 0.000 0.814 328 A HN 0.223 nan 8.150 nan 0.000 0.444 329 K N -0.109 120.352 120.400 0.103 0.000 2.097 329 K HA -0.033 4.287 4.320 0.000 0.000 0.205 329 K C 2.258 178.897 176.600 0.064 0.000 1.050 329 K CA 1.206 57.568 56.287 0.125 0.000 0.938 329 K CB -0.644 32.004 32.500 0.247 0.000 0.718 329 K HN 0.455 nan 8.250 nan 0.000 0.442 330 A N 1.138 123.971 122.820 0.021 0.000 1.902 330 A HA -0.186 4.134 4.320 0.000 0.000 0.217 330 A C 2.642 180.155 177.584 -0.119 0.000 1.181 330 A CA 1.652 53.672 52.037 -0.030 0.000 0.623 330 A CB -0.978 18.000 19.000 -0.037 0.000 0.818 330 A HN 0.366 nan 8.150 nan 0.000 0.443 331 C N -1.444 117.700 119.300 -0.260 0.000 2.432 331 C HA -0.098 4.363 4.460 0.000 0.000 0.277 331 C C 2.844 177.557 174.990 -0.461 0.000 1.249 331 C CA 1.401 60.057 59.018 -0.604 0.000 1.725 331 C CB -1.120 25.873 27.740 -1.246 0.000 2.028 331 C HN 0.749 nan 8.230 nan 0.000 0.477 332 Q N 0.831 120.562 119.800 -0.115 0.000 2.050 332 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 332 Q C 2.266 178.306 176.000 0.066 0.000 0.980 332 Q CA 1.782 57.695 55.803 0.183 0.000 0.840 332 Q CB -0.535 28.350 28.738 0.246 0.000 0.898 332 Q HN 0.712 nan 8.270 nan 0.000 0.424 333 Q N -0.813 119.007 119.800 0.033 0.000 2.084 333 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 333 Q C 2.128 178.131 176.000 0.006 0.000 0.978 333 Q CA 1.680 57.502 55.803 0.032 0.000 0.844 333 Q CB -0.362 28.400 28.738 0.039 0.000 0.898 333 Q HN 0.444 nan 8.270 nan 0.000 0.426 334 S N -0.418 115.265 115.700 -0.028 0.000 2.374 334 S HA -0.218 4.252 4.470 0.000 0.000 0.227 334 S C 1.869 176.449 174.600 -0.034 0.000 1.037 334 S CA 1.435 59.620 58.200 -0.024 0.000 1.024 334 S CB -0.298 62.870 63.200 -0.055 0.000 0.861 334 S HN 0.535 nan 8.310 nan 0.000 0.456 335 A N 1.621 124.400 122.820 -0.070 0.000 1.897 335 A HA -0.022 4.298 4.320 0.000 0.000 0.215 335 A C 1.965 179.498 177.584 -0.086 0.000 1.181 335 A CA 1.586 53.558 52.037 -0.109 0.000 0.620 335 A CB -0.829 18.091 19.000 -0.134 0.000 0.821 335 A HN 0.615 nan 8.150 nan 0.000 0.443 336 N N 0.378 119.055 118.700 -0.037 0.000 2.223 336 N HA -0.112 4.628 4.740 0.000 0.000 0.185 336 N C 1.529 177.056 175.510 0.030 0.000 1.016 336 N CA 1.756 54.816 53.050 0.017 0.000 0.863 336 N CB -0.448 38.080 38.487 0.068 0.000 0.983 336 N HN 0.790 nan 8.380 nan 0.000 0.429 337 I N -4.562 116.022 120.570 0.024 0.000 3.968 337 I HA 0.385 4.556 4.170 0.000 0.000 0.328 337 I C 0.895 177.032 176.117 0.034 0.000 1.290 337 I CA 0.183 61.502 61.300 0.031 0.000 1.163 337 I CB -0.023 37.996 38.000 0.032 0.000 1.024 337 I HN -0.004 nan 8.210 nan 0.000 0.413 338 G N 1.866 110.686 108.800 0.032 0.000 2.249 338 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 338 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 338 G C -0.075 174.876 174.900 0.084 0.000 1.036 338 G CA 0.567 45.700 45.100 0.055 0.000 0.824 338 G HN 0.447 nan 8.290 nan 0.000 0.504 339 K N -1.641 118.810 120.400 0.085 0.000 2.480 339 K HA 0.732 5.052 4.320 0.000 0.000 0.258 339 K C -0.075 176.591 176.600 0.111 0.000 0.990 339 K CA -0.978 55.358 56.287 0.082 0.000 0.857 339 K CB 1.919 34.446 32.500 0.044 0.000 1.384 339 K HN 0.415 nan 8.250 nan 0.000 0.446 340 L N 1.235 122.507 121.223 0.081 0.000 2.461 340 L HA 0.367 4.707 4.340 0.000 0.000 0.272 340 L C -0.367 176.528 176.870 0.041 0.000 1.197 340 L CA 0.178 55.062 54.840 0.073 0.000 0.836 340 L CB 0.906 42.970 42.059 0.008 0.000 1.105 340 L HN 0.446 nan 8.230 nan 0.000 0.477 341 V N 3.695 123.628 119.914 0.032 0.000 2.483 341 V HA 0.350 4.470 4.120 0.000 0.000 0.297 341 V C -0.765 175.328 176.094 -0.001 0.000 1.027 341 V CA -1.036 61.270 62.300 0.009 0.000 0.855 341 V CB 1.810 33.632 31.823 -0.001 0.000 0.995 341 V HN 0.652 nan 8.190 nan 0.000 0.424 342 D N 4.905 125.302 120.400 -0.005 0.000 2.256 342 D HA 0.523 5.163 4.640 0.000 0.000 0.250 342 D C -0.335 175.955 176.300 -0.016 0.000 1.093 342 D CA 0.123 54.117 54.000 -0.010 0.000 0.882 342 D CB 2.205 42.999 40.800 -0.010 0.000 1.185 342 D HN 0.320 nan 8.370 nan 0.000 0.437 343 I N 1.647 122.205 120.570 -0.019 0.000 2.433 343 I HA 0.211 4.381 4.170 0.000 0.000 0.292 343 I C 0.170 176.271 176.117 -0.026 0.000 1.001 343 I CA -0.716 60.569 61.300 -0.026 0.000 1.119 343 I CB 1.858 39.842 38.000 -0.026 0.000 1.289 343 I HN 0.125 nan 8.210 nan 0.000 0.438 344 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 344 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 344 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 344 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481