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 2azq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKISHTADIQ AFFNQVAGLD HAEGKPRFKQ IILRVLQDTA RLIEDLEITE DATA SEQUENCE DEFWHAVDYL NRLGGRNEAG LLAAGLGIEH FLDLLQDAKD AEAGLGGGTP DATA SEQUENCE RTIEGPLYVA GAPLAQGEVR MDDGTDPGVV MFLQGQVFDA NGKPLAGATV DATA SEQUENCE DLWHANTQGT YSYFDSTQSE FNLRRRIITD AEGRYRARSI VPSGYGCDPQ DATA SEQUENCE GPTQECLDLL GRHGQRPAHV HFFISAFGHR HLTTQINFAG DKYLWDDFAY DATA SEQUENCE ATRDGLIGEL RFVEDAAAAR DRGVQGERFA ELSFDFRLQG AQSPDAEARS DATA SEQUENCE HRPRALQEG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.049 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 K N 4.852 125.296 120.400 0.074 0.000 2.413 3 K HA 0.651 4.971 4.320 0.000 0.000 0.257 3 K C 0.319 177.092 176.600 0.288 0.000 0.946 3 K CA -0.296 56.066 56.287 0.126 0.000 0.823 3 K CB 2.813 35.312 32.500 -0.002 0.000 1.109 3 K HN 0.996 nan 8.250 nan 0.000 0.427 4 I N -1.588 119.108 120.570 0.210 0.000 4.323 4 I HA 0.075 4.245 4.170 0.000 0.000 0.328 4 I C 1.640 177.788 176.117 0.052 0.000 1.310 4 I CA 0.133 61.489 61.300 0.094 0.000 1.186 4 I CB 0.711 38.723 38.000 0.020 0.000 1.130 4 I HN 0.338 nan 8.210 nan 0.000 0.411 5 S N 2.178 117.984 115.700 0.177 0.000 2.440 5 S HA -0.232 4.238 4.470 0.000 0.000 0.238 5 S C 2.071 176.774 174.600 0.170 0.000 1.010 5 S CA 2.007 60.322 58.200 0.191 0.000 0.972 5 S CB -0.770 62.578 63.200 0.247 0.000 0.774 5 S HN 0.806 nan 8.310 nan 0.000 0.501 6 H N 0.325 119.426 119.070 0.053 0.000 2.553 6 H HA 0.194 4.748 4.556 -0.003 0.000 0.265 6 H C 0.819 176.161 175.328 0.023 0.000 0.964 6 H CA 0.788 56.861 56.048 0.042 0.000 1.156 6 H CB -1.389 28.392 29.762 0.032 0.000 1.411 6 H HN 0.445 nan 8.280 nan 0.000 0.558 7 T N -2.286 111.949 114.554 -0.530 0.000 2.910 7 T HA 0.487 4.837 4.350 0.000 0.000 0.293 7 T C 1.564 176.159 174.700 -0.176 0.000 1.015 7 T CA -0.044 61.819 62.100 -0.396 0.000 1.094 7 T CB 1.647 70.294 68.868 -0.367 0.000 0.968 7 T HN 0.282 nan 8.240 nan 0.000 0.521 8 A N 2.464 125.212 122.820 -0.119 0.000 1.978 8 A HA -0.095 4.225 4.320 0.000 0.000 0.220 8 A C 2.018 179.558 177.584 -0.073 0.000 1.170 8 A CA 1.704 53.700 52.037 -0.068 0.000 0.636 8 A CB -0.845 18.127 19.000 -0.047 0.000 0.810 8 A HN 0.960 nan 8.150 nan 0.000 0.448 9 D N 0.185 120.527 120.400 -0.096 0.000 2.123 9 D HA -0.156 4.484 4.640 0.000 0.000 0.196 9 D C 1.688 177.921 176.300 -0.111 0.000 0.992 9 D CA 1.271 55.214 54.000 -0.095 0.000 0.833 9 D CB -0.247 40.488 40.800 -0.109 0.000 0.954 9 D HN 0.401 nan 8.370 nan 0.000 0.455 10 I N 0.952 121.429 120.570 -0.155 0.000 2.703 10 I HA -0.080 4.090 4.170 0.000 0.000 0.259 10 I C 2.281 178.205 176.117 -0.321 0.000 1.151 10 I CA 0.577 61.721 61.300 -0.260 0.000 1.470 10 I CB -0.799 37.033 38.000 -0.280 0.000 1.112 10 I HN -0.056 nan 8.210 nan 0.000 0.437 11 Q N 0.899 120.621 119.800 -0.130 0.000 2.167 11 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 11 Q C 2.367 178.364 176.000 -0.005 0.000 0.970 11 Q CA 1.536 57.329 55.803 -0.017 0.000 0.855 11 Q CB -0.265 28.487 28.738 0.024 0.000 0.911 11 Q HN 0.490 nan 8.270 nan 0.000 0.438 12 A N 0.294 123.104 122.820 -0.017 0.000 1.969 12 A HA -0.140 4.180 4.320 0.000 0.000 0.218 12 A C 1.848 179.469 177.584 0.062 0.000 1.169 12 A CA 0.924 52.973 52.037 0.020 0.000 0.635 12 A CB -0.608 18.400 19.000 0.013 0.000 0.810 12 A HN 0.339 nan 8.150 nan 0.000 0.445 13 F N -0.152 119.703 119.950 -0.159 0.000 2.163 13 F HA -0.031 4.495 4.527 -0.001 0.000 0.297 13 F C 1.853 177.642 175.800 -0.018 0.000 1.094 13 F CA 0.916 58.827 58.000 -0.149 0.000 1.290 13 F CB -0.621 38.212 39.000 -0.280 0.000 1.017 13 F HN 0.257 nan 8.300 nan 0.000 0.483 14 F N 0.381 120.194 119.950 -0.229 0.000 2.234 14 F HA -0.198 4.328 4.527 -0.003 0.000 0.299 14 F C 2.446 178.130 175.800 -0.193 0.000 1.087 14 F CA 1.018 58.830 58.000 -0.312 0.000 1.340 14 F CB -0.719 38.195 39.000 -0.144 0.000 1.031 14 F HN 0.105 nan 8.300 nan 0.000 0.500 15 N N 0.398 119.142 118.700 0.073 0.000 2.043 15 N HA -0.241 4.499 4.740 0.000 0.000 0.193 15 N C 1.696 177.205 175.510 -0.002 0.000 1.037 15 N CA 1.381 54.451 53.050 0.034 0.000 0.851 15 N CB -0.030 38.476 38.487 0.032 0.000 1.027 15 N HN 0.381 nan 8.380 nan 0.000 0.422 16 Q N -0.171 119.630 119.800 0.002 0.000 2.230 16 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 16 Q C 2.140 178.137 176.000 -0.006 0.000 0.963 16 Q CA 0.731 56.543 55.803 0.015 0.000 0.866 16 Q CB 0.248 29.031 28.738 0.076 0.000 0.931 16 Q HN 0.273 nan 8.270 nan 0.000 0.452 17 V N 1.270 121.132 119.914 -0.086 0.000 2.358 17 V HA -0.224 3.896 4.120 0.000 0.000 0.246 17 V C 2.298 178.375 176.094 -0.030 0.000 1.047 17 V CA 1.756 64.002 62.300 -0.090 0.000 1.035 17 V CB -0.853 30.841 31.823 -0.214 0.000 0.658 17 V HN 0.379 nan 8.190 nan 0.000 0.452 18 A N -0.494 122.306 122.820 -0.033 0.000 2.076 18 A HA 0.144 4.464 4.320 0.000 0.000 0.220 18 A C 2.061 179.638 177.584 -0.012 0.000 1.160 18 A CA 1.654 53.683 52.037 -0.014 0.000 0.653 18 A CB -0.665 18.326 19.000 -0.015 0.000 0.801 18 A HN 1.325 nan 8.150 nan 0.000 0.455 19 G N -2.251 106.523 108.800 -0.044 0.000 2.163 19 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 19 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 19 G C 0.527 175.178 174.900 -0.416 0.000 0.991 19 G CA 0.209 45.209 45.100 -0.166 0.000 0.653 19 G HN 0.456 nan 8.290 nan 0.000 0.518 20 L N 1.587 122.689 121.223 -0.201 0.000 2.675 20 L HA 0.161 4.501 4.340 0.000 0.000 0.238 20 L C 1.940 178.714 176.870 -0.160 0.000 1.155 20 L CA 1.101 55.841 54.840 -0.167 0.000 0.881 20 L CB -0.084 41.930 42.059 -0.074 0.000 1.008 20 L HN 0.460 nan 8.230 nan 0.000 0.443 21 D N -1.062 119.219 120.400 -0.199 0.000 2.328 21 D HA -0.027 4.613 4.640 0.000 0.000 0.226 21 D C 0.478 176.783 176.300 0.007 0.000 1.066 21 D CA 0.161 54.134 54.000 -0.046 0.000 0.861 21 D CB 0.068 40.913 40.800 0.074 0.000 0.912 21 D HN 0.490 nan 8.370 nan 0.000 0.521 22 H N -3.293 115.791 119.070 0.024 0.000 2.883 22 H HA 0.505 5.062 4.556 0.001 0.000 0.277 22 H C -0.972 174.369 175.328 0.021 0.000 1.451 22 H CA -0.665 55.396 56.048 0.022 0.000 1.157 22 H CB 1.069 30.845 29.762 0.023 0.000 1.851 22 H HN -0.150 nan 8.280 nan 0.000 0.566 23 A N 0.009 122.959 122.820 0.217 0.000 2.387 23 A HA 0.186 4.506 4.320 0.000 0.000 0.234 23 A C 0.270 177.950 177.584 0.160 0.000 1.253 23 A CA -0.238 51.874 52.037 0.126 0.000 0.894 23 A CB -0.288 18.759 19.000 0.079 0.000 0.963 23 A HN 0.577 nan 8.150 nan 0.000 0.508 24 E N -0.956 119.431 120.200 0.312 0.000 2.267 24 E HA 0.539 4.889 4.350 0.000 0.000 0.258 24 E C 0.722 177.456 176.600 0.225 0.000 1.074 24 E CA -0.221 56.306 56.400 0.211 0.000 0.915 24 E CB 0.682 30.456 29.700 0.123 0.000 1.186 24 E HN 0.569 nan 8.360 nan 0.000 0.439 25 G N 0.706 109.599 108.800 0.155 0.000 2.796 25 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 25 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 25 G C -0.881 174.103 174.900 0.139 0.000 1.381 25 G CA -0.612 44.585 45.100 0.162 0.000 0.867 25 G HN 0.372 nan 8.290 nan 0.000 0.552 26 K N 1.805 122.316 120.400 0.184 0.000 2.248 26 K HA 0.360 4.680 4.320 0.000 0.000 0.281 26 K C -1.248 175.365 176.600 0.022 0.000 1.054 26 K CA -1.351 54.992 56.287 0.094 0.000 0.903 26 K CB 2.056 34.585 32.500 0.047 0.000 1.077 26 K HN 0.297 nan 8.250 nan 0.000 0.474 27 P HA -0.159 nan 4.420 nan 0.000 0.231 27 P C 0.755 178.003 177.300 -0.088 0.000 1.158 27 P CA 0.951 64.027 63.100 -0.041 0.000 0.763 27 P CB 0.417 32.095 31.700 -0.037 0.000 0.805 28 R N 0.182 120.574 120.500 -0.180 0.000 2.052 28 R HA 0.032 4.372 4.340 0.000 0.000 0.224 28 R C 2.223 178.330 176.300 -0.322 0.000 1.149 28 R CA 1.330 57.255 56.100 -0.291 0.000 0.962 28 R CB -1.538 28.502 30.300 -0.434 0.000 0.856 28 R HN 0.028 nan 8.270 nan 0.000 0.433 29 F N 1.292 121.239 119.950 -0.004 0.000 2.161 29 F HA -0.126 4.399 4.527 -0.002 0.000 0.300 29 F C 2.146 177.937 175.800 -0.016 0.000 1.089 29 F CA 1.461 59.457 58.000 -0.006 0.000 1.282 29 F CB -0.176 38.825 39.000 0.000 0.000 1.010 29 F HN 0.024 nan 8.300 nan 0.000 0.485 30 K N -0.060 120.411 120.400 0.118 0.000 2.044 30 K HA -0.238 4.083 4.320 0.000 0.000 0.210 30 K C 2.150 178.760 176.600 0.016 0.000 1.049 30 K CA 1.552 57.871 56.287 0.054 0.000 0.927 30 K CB -0.314 32.191 32.500 0.007 0.000 0.713 30 K HN 0.287 nan 8.250 nan 0.000 0.443 31 Q N 0.406 120.199 119.800 -0.013 0.000 2.079 31 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 31 Q C 2.234 178.227 176.000 -0.011 0.000 0.974 31 Q CA 1.233 57.023 55.803 -0.020 0.000 0.840 31 Q CB -0.093 28.622 28.738 -0.038 0.000 0.898 31 Q HN 0.419 nan 8.270 nan 0.000 0.430 32 I N 0.526 121.097 120.570 0.001 0.000 2.252 32 I HA -0.240 3.930 4.170 0.000 0.000 0.245 32 I C 2.067 178.198 176.117 0.024 0.000 1.102 32 I CA 0.695 62.008 61.300 0.021 0.000 1.385 32 I CB -0.227 37.808 38.000 0.058 0.000 1.064 32 I HN 0.138 nan 8.210 nan 0.000 0.414 33 I N 0.547 121.144 120.570 0.046 0.000 2.493 33 I HA -0.235 3.935 4.170 0.000 0.000 0.254 33 I C 2.466 178.550 176.117 -0.055 0.000 1.160 33 I CA 1.406 62.708 61.300 0.002 0.000 1.445 33 I CB -0.966 37.047 38.000 0.021 0.000 1.086 33 I HN 0.321 nan 8.210 nan 0.000 0.433 34 L N 0.548 121.750 121.223 -0.035 0.000 2.046 34 L HA -0.249 4.091 4.340 0.000 0.000 0.208 34 L C 2.851 179.674 176.870 -0.080 0.000 1.077 34 L CA 1.406 56.218 54.840 -0.047 0.000 0.747 34 L CB -0.185 41.869 42.059 -0.007 0.000 0.896 34 L HN 0.140 nan 8.230 nan 0.000 0.432 35 R N -0.143 120.326 120.500 -0.053 0.000 2.062 35 R HA -0.127 4.213 4.340 0.000 0.000 0.231 35 R C 1.988 178.236 176.300 -0.088 0.000 1.136 35 R CA 2.178 58.245 56.100 -0.053 0.000 0.948 35 R CB -1.160 29.124 30.300 -0.027 0.000 0.845 35 R HN 0.249 nan 8.270 nan 0.000 0.430 36 V N 1.131 120.997 119.914 -0.080 0.000 2.453 36 V HA -0.256 3.864 4.120 0.000 0.000 0.252 36 V C 2.317 178.310 176.094 -0.169 0.000 1.068 36 V CA 1.946 64.192 62.300 -0.091 0.000 1.070 36 V CB -0.487 31.301 31.823 -0.058 0.000 0.664 36 V HN 0.294 nan 8.190 nan 0.000 0.461 37 L N -0.901 120.155 121.223 -0.278 0.000 2.072 37 L HA -0.162 4.178 4.340 0.000 0.000 0.205 37 L C 2.658 179.124 176.870 -0.672 0.000 1.079 37 L CA 1.375 55.880 54.840 -0.559 0.000 0.752 37 L CB -0.514 41.042 42.059 -0.838 0.000 0.906 37 L HN 0.341 nan 8.230 nan 0.000 0.436 38 Q N -0.169 119.379 119.800 -0.420 0.000 2.119 38 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 38 Q C 1.656 177.610 176.000 -0.077 0.000 0.972 38 Q CA 1.440 57.145 55.803 -0.162 0.000 0.847 38 Q CB -0.067 28.665 28.738 -0.010 0.000 0.903 38 Q HN 0.463 nan 8.270 nan 0.000 0.433 39 D N -0.004 120.343 120.400 -0.088 0.000 2.103 39 D HA -0.092 4.548 4.640 0.000 0.000 0.199 39 D C 1.917 178.189 176.300 -0.046 0.000 0.978 39 D CA 1.353 55.325 54.000 -0.047 0.000 0.829 39 D CB -0.451 40.322 40.800 -0.045 0.000 0.981 39 D HN 0.092 nan 8.370 nan 0.000 0.464 40 T N 0.769 115.276 114.554 -0.078 0.000 2.699 40 T HA -0.195 4.155 4.350 0.000 0.000 0.268 40 T C 1.963 176.657 174.700 -0.009 0.000 1.036 40 T CA 1.717 63.791 62.100 -0.043 0.000 1.147 40 T CB -0.382 68.452 68.868 -0.057 0.000 0.862 40 T HN 0.209 nan 8.240 nan 0.000 0.446 41 A N 1.554 124.357 122.820 -0.028 0.000 1.908 41 A HA -0.148 4.172 4.320 0.000 0.000 0.218 41 A C 2.368 179.997 177.584 0.076 0.000 1.181 41 A CA 1.631 53.708 52.037 0.067 0.000 0.627 41 A CB -0.491 18.618 19.000 0.181 0.000 0.818 41 A HN 0.457 nan 8.150 nan 0.000 0.445 42 R N -0.528 120.005 120.500 0.055 0.000 2.075 42 R HA 0.008 4.348 4.340 0.000 0.000 0.232 42 R C 2.071 178.390 176.300 0.032 0.000 1.126 42 R CA 1.285 57.414 56.100 0.049 0.000 0.963 42 R CB -0.505 29.816 30.300 0.035 0.000 0.858 42 R HN 0.505 nan 8.270 nan 0.000 0.435 43 L N 0.536 121.772 121.223 0.021 0.000 1.970 43 L HA -0.232 4.108 4.340 0.000 0.000 0.212 43 L C 2.408 179.296 176.870 0.030 0.000 1.071 43 L CA 1.538 56.388 54.840 0.017 0.000 0.751 43 L CB -0.572 41.494 42.059 0.012 0.000 0.889 43 L HN 0.184 nan 8.230 nan 0.000 0.432 44 I N -0.257 120.339 120.570 0.044 0.000 2.236 44 I HA -0.335 3.835 4.170 0.000 0.000 0.249 44 I C 2.348 178.490 176.117 0.041 0.000 1.102 44 I CA 1.556 62.887 61.300 0.050 0.000 1.365 44 I CB -0.300 37.731 38.000 0.052 0.000 1.051 44 I HN 0.344 nan 8.210 nan 0.000 0.420 45 E N 0.101 120.328 120.200 0.045 0.000 2.230 45 E HA -0.137 4.213 4.350 0.000 0.000 0.192 45 E C 1.438 178.053 176.600 0.026 0.000 0.987 45 E CA 0.690 57.115 56.400 0.041 0.000 0.841 45 E CB 0.132 29.866 29.700 0.057 0.000 0.783 45 E HN 0.455 nan 8.360 nan 0.000 0.481 46 D N 0.172 120.585 120.400 0.021 0.000 2.213 46 D HA -0.009 4.631 4.640 0.000 0.000 0.205 46 D C 1.481 177.787 176.300 0.009 0.000 0.961 46 D CA 0.767 54.773 54.000 0.011 0.000 0.853 46 D CB 0.286 41.090 40.800 0.006 0.000 0.967 46 D HN 0.136 nan 8.370 nan 0.000 0.496 47 L N 0.226 121.457 121.223 0.013 0.000 2.693 47 L HA 0.196 4.536 4.340 0.000 0.000 0.235 47 L C 0.241 177.121 176.870 0.018 0.000 1.127 47 L CA -0.106 54.741 54.840 0.011 0.000 0.914 47 L CB -0.023 42.041 42.059 0.008 0.000 1.193 47 L HN -0.014 nan 8.230 nan 0.000 0.502 48 E N 2.008 122.221 120.200 0.023 0.000 2.197 48 E HA -0.237 4.113 4.350 0.000 0.000 0.184 48 E C -0.373 176.248 176.600 0.035 0.000 1.439 48 E CA -0.174 56.243 56.400 0.028 0.000 0.688 48 E CB -0.588 29.126 29.700 0.023 0.000 1.090 48 E HN 0.262 nan 8.360 nan 0.000 0.341 49 I N 2.058 122.654 120.570 0.044 0.000 2.618 49 I HA 0.001 4.171 4.170 0.000 0.000 0.284 49 I C 1.464 177.624 176.117 0.072 0.000 1.146 49 I CA 0.793 62.129 61.300 0.060 0.000 1.425 49 I CB 0.889 38.938 38.000 0.082 0.000 1.383 49 I HN 0.319 nan 8.210 nan 0.000 0.562 50 T N 2.057 116.661 114.554 0.084 0.000 2.788 50 T HA 0.200 4.550 4.350 0.000 0.000 0.287 50 T C 0.995 175.784 174.700 0.149 0.000 1.007 50 T CA -0.438 61.722 62.100 0.100 0.000 1.005 50 T CB 0.683 69.610 68.868 0.099 0.000 1.012 50 T HN 0.658 nan 8.240 nan 0.000 0.530 51 E N 0.470 120.775 120.200 0.174 0.000 2.077 51 E HA -0.148 4.202 4.350 0.000 0.000 0.193 51 E C 1.731 178.573 176.600 0.403 0.000 0.989 51 E CA 1.352 57.920 56.400 0.279 0.000 0.800 51 E CB -0.091 29.804 29.700 0.325 0.000 0.746 51 E HN 0.670 nan 8.360 nan 0.000 0.452 52 D N 1.066 121.661 120.400 0.325 0.000 2.144 52 D HA -0.156 4.484 4.640 0.000 0.000 0.199 52 D C 1.771 178.318 176.300 0.411 0.000 0.984 52 D CA 1.027 55.258 54.000 0.386 0.000 0.834 52 D CB -0.126 40.852 40.800 0.297 0.000 0.955 52 D HN 0.330 nan 8.370 nan 0.000 0.465 53 E N -0.031 120.318 120.200 0.248 0.000 2.047 53 E HA -0.136 4.214 4.350 0.000 0.000 0.191 53 E C 1.997 178.673 176.600 0.128 0.000 0.987 53 E CA 0.347 56.845 56.400 0.163 0.000 0.799 53 E CB -0.251 29.500 29.700 0.086 0.000 0.752 53 E HN 0.219 nan 8.360 nan 0.000 0.449 54 F N 0.229 120.161 119.950 -0.029 0.000 2.095 54 F HA -0.213 4.310 4.527 -0.005 0.000 0.298 54 F C 1.559 177.191 175.800 -0.279 0.000 1.104 54 F CA 1.644 59.508 58.000 -0.226 0.000 1.232 54 F CB -0.220 38.523 39.000 -0.429 0.000 0.987 54 F HN 0.022 nan 8.300 nan 0.000 0.475 55 W N -0.868 120.556 121.300 0.206 0.000 2.584 55 W HA -0.053 4.611 4.660 0.008 0.000 0.264 55 W C 2.510 178.978 176.519 -0.084 0.000 1.264 55 W CA 0.803 58.184 57.345 0.061 0.000 1.306 55 W CB -0.460 29.063 29.460 0.105 0.000 1.110 55 W HN 0.068 nan 8.180 nan 0.000 0.606 56 H N -0.522 118.643 119.070 0.160 0.000 2.436 56 H HA 0.048 4.604 4.556 -0.001 0.000 0.294 56 H C 2.151 177.510 175.328 0.052 0.000 1.048 56 H CA 1.477 57.590 56.048 0.108 0.000 1.353 56 H CB -0.345 29.462 29.762 0.074 0.000 1.414 56 H HN 0.180 nan 8.280 nan 0.000 0.536 57 A N 0.667 123.502 122.820 0.026 0.000 1.873 57 A HA -0.095 4.225 4.320 0.000 0.000 0.215 57 A C 2.753 180.302 177.584 -0.059 0.000 1.186 57 A CA 1.292 53.292 52.037 -0.061 0.000 0.616 57 A CB -0.832 18.024 19.000 -0.241 0.000 0.823 57 A HN 0.175 nan 8.150 nan 0.000 0.442 58 V N 0.985 120.770 119.914 -0.215 0.000 2.332 58 V HA -0.279 3.841 4.120 0.000 0.000 0.248 58 V C 2.431 178.550 176.094 0.042 0.000 1.055 58 V CA 2.420 64.649 62.300 -0.117 0.000 1.038 58 V CB -0.701 31.081 31.823 -0.068 0.000 0.651 58 V HN 0.741 nan 8.190 nan 0.000 0.450 59 D N -1.196 119.257 120.400 0.090 0.000 2.149 59 D HA -0.229 4.411 4.640 0.000 0.000 0.201 59 D C 2.098 178.458 176.300 0.100 0.000 0.972 59 D CA 1.303 55.356 54.000 0.088 0.000 0.835 59 D CB 0.012 40.852 40.800 0.066 0.000 0.966 59 D HN 0.532 nan 8.370 nan 0.000 0.476 60 Y N 1.201 121.512 120.300 0.019 0.000 2.165 60 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 60 Y C 2.174 178.075 175.900 0.002 0.000 1.155 60 Y CA 1.165 59.276 58.100 0.019 0.000 1.164 60 Y CB -0.553 37.917 38.460 0.016 0.000 0.978 60 Y HN -0.028 nan 8.280 nan 0.000 0.513 61 L N 0.944 122.182 121.223 0.026 0.000 2.187 61 L HA -0.235 4.105 4.340 0.000 0.000 0.213 61 L C 1.945 178.753 176.870 -0.103 0.000 1.100 61 L CA 1.666 56.467 54.840 -0.064 0.000 0.765 61 L CB -0.799 41.261 42.059 0.003 0.000 0.904 61 L HN 0.287 nan 8.230 nan 0.000 0.437 62 N N -0.571 118.090 118.700 -0.065 0.000 2.207 62 N HA -0.075 4.666 4.740 0.000 0.000 0.182 62 N C 1.872 177.326 175.510 -0.093 0.000 1.020 62 N CA 0.967 53.986 53.050 -0.053 0.000 0.858 62 N CB -0.043 38.436 38.487 -0.014 0.000 0.991 62 N HN 0.367 nan 8.380 nan 0.000 0.427 63 R N 0.278 120.696 120.500 -0.136 0.000 2.115 63 R HA 0.003 4.343 4.340 0.000 0.000 0.226 63 R C 1.983 178.146 176.300 -0.228 0.000 1.100 63 R CA 0.475 56.483 56.100 -0.154 0.000 0.980 63 R CB -0.335 29.889 30.300 -0.126 0.000 0.875 63 R HN 0.097 nan 8.270 nan 0.000 0.445 64 L N 0.629 121.620 121.223 -0.386 0.000 2.093 64 L HA -0.004 4.336 4.340 0.000 0.000 0.208 64 L C 2.096 178.864 176.870 -0.170 0.000 1.085 64 L CA 1.910 56.539 54.840 -0.352 0.000 0.755 64 L CB -0.775 41.019 42.059 -0.442 0.000 0.904 64 L HN 0.163 nan 8.230 nan 0.000 0.435 65 G N -1.114 107.604 108.800 -0.136 0.000 2.414 65 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 65 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 65 G C 1.467 176.334 174.900 -0.055 0.000 1.188 65 G CA 0.446 45.502 45.100 -0.073 0.000 0.783 65 G HN 0.552 nan 8.290 nan 0.000 0.537 66 G N -0.461 108.303 108.800 -0.060 0.000 2.625 66 G HA2 -0.028 3.932 3.960 0.000 0.000 0.214 66 G HA3 -0.028 3.932 3.960 0.000 0.000 0.214 66 G C 1.740 176.618 174.900 -0.036 0.000 1.132 66 G CA 0.079 45.155 45.100 -0.040 0.000 0.782 66 G HN 0.266 nan 8.290 nan 0.000 0.538 67 R N -0.140 120.332 120.500 -0.047 0.000 2.308 67 R HA 0.068 4.408 4.340 0.000 0.000 0.202 67 R C 0.331 176.618 176.300 -0.022 0.000 0.898 67 R CA 0.045 56.125 56.100 -0.034 0.000 1.046 67 R CB -0.009 30.264 30.300 -0.046 0.000 1.026 67 R HN 0.248 nan 8.270 nan 0.000 0.512 68 N N 1.635 120.318 118.700 -0.028 0.000 2.780 68 N HA -0.146 4.595 4.740 0.000 0.000 0.247 68 N C -0.486 175.012 175.510 -0.020 0.000 1.076 68 N CA 0.758 53.800 53.050 -0.014 0.000 0.688 68 N CB -1.445 37.051 38.487 0.015 0.000 0.957 68 N HN 0.467 nan 8.380 nan 0.000 0.551 69 E N -0.875 119.307 120.200 -0.031 0.000 2.499 69 E HA 0.291 4.641 4.350 0.000 0.000 0.199 69 E C 1.502 178.106 176.600 0.005 0.000 1.016 69 E CA 0.273 56.664 56.400 -0.015 0.000 0.933 69 E CB 0.279 29.972 29.700 -0.013 0.000 1.050 69 E HN 0.476 nan 8.360 nan 0.000 0.462 70 A N 1.018 123.837 122.820 -0.002 0.000 1.940 70 A HA -0.115 4.205 4.320 0.000 0.000 0.219 70 A C 2.257 179.865 177.584 0.039 0.000 1.176 70 A CA 1.778 53.825 52.037 0.017 0.000 0.631 70 A CB -0.731 18.274 19.000 0.008 0.000 0.814 70 A HN 0.385 nan 8.150 nan 0.000 0.446 71 G N -0.816 108.002 108.800 0.031 0.000 2.421 71 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 71 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 71 G C 1.402 176.338 174.900 0.060 0.000 1.143 71 G CA 0.950 46.074 45.100 0.040 0.000 0.784 71 G HN 0.412 nan 8.290 nan 0.000 0.541 72 L N -0.009 121.253 121.223 0.066 0.000 2.141 72 L HA 0.185 4.525 4.340 0.000 0.000 0.209 72 L C 2.419 179.399 176.870 0.183 0.000 1.094 72 L CA 1.005 55.922 54.840 0.129 0.000 0.763 72 L CB -0.240 41.888 42.059 0.115 0.000 0.908 72 L HN 0.200 nan 8.230 nan 0.000 0.437 73 L N -0.754 120.555 121.223 0.142 0.000 2.095 73 L HA 0.080 4.420 4.340 0.000 0.000 0.204 73 L C 2.474 179.427 176.870 0.138 0.000 1.080 73 L CA 1.801 56.739 54.840 0.164 0.000 0.759 73 L CB -0.933 41.217 42.059 0.151 0.000 0.914 73 L HN 0.199 nan 8.230 nan 0.000 0.439 74 A N -0.419 122.464 122.820 0.104 0.000 1.972 74 A HA -0.115 4.205 4.320 0.000 0.000 0.219 74 A C 2.420 180.059 177.584 0.092 0.000 1.169 74 A CA 1.732 53.824 52.037 0.091 0.000 0.635 74 A CB -1.021 18.026 19.000 0.079 0.000 0.810 74 A HN 0.544 nan 8.150 nan 0.000 0.446 75 A N -0.598 122.268 122.820 0.077 0.000 1.898 75 A HA 0.177 4.497 4.320 0.000 0.000 0.216 75 A C 2.377 179.926 177.584 -0.058 0.000 1.181 75 A CA 1.761 53.802 52.037 0.008 0.000 0.620 75 A CB -1.245 17.740 19.000 -0.024 0.000 0.819 75 A HN 0.709 nan 8.150 nan 0.000 0.442 76 G N -0.567 108.278 108.800 0.076 0.000 2.448 76 G HA2 -0.010 3.950 3.960 0.000 0.000 0.218 76 G HA3 -0.010 3.950 3.960 0.000 0.000 0.218 76 G C 1.263 176.294 174.900 0.218 0.000 1.135 76 G CA 0.713 45.930 45.100 0.195 0.000 0.784 76 G HN 0.415 nan 8.290 nan 0.000 0.543 77 L N 0.491 121.816 121.223 0.169 0.000 2.591 77 L HA 0.223 4.563 4.340 0.000 0.000 0.228 77 L C 2.007 178.945 176.870 0.112 0.000 1.133 77 L CA 0.489 55.412 54.840 0.138 0.000 0.880 77 L CB -0.286 41.826 42.059 0.088 0.000 1.033 77 L HN 0.380 nan 8.230 nan 0.000 0.450 78 G N 0.216 109.113 108.800 0.162 0.000 2.162 78 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 78 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 78 G C 0.957 175.943 174.900 0.144 0.000 0.976 78 G CA 0.226 45.404 45.100 0.130 0.000 0.655 78 G HN 0.227 nan 8.290 nan 0.000 0.533 79 I N 0.750 121.395 120.570 0.126 0.000 2.315 79 I HA -0.061 4.109 4.170 0.000 0.000 0.248 79 I C 2.424 178.659 176.117 0.197 0.000 1.117 79 I CA 2.182 63.573 61.300 0.152 0.000 1.404 79 I CB -0.660 37.398 38.000 0.098 0.000 1.071 79 I HN 0.557 nan 8.210 nan 0.000 0.419 80 E N -0.150 120.142 120.200 0.153 0.000 2.072 80 E HA -0.289 4.061 4.350 0.000 0.000 0.191 80 E C 2.261 178.954 176.600 0.155 0.000 0.985 80 E CA 1.119 57.599 56.400 0.133 0.000 0.801 80 E CB -0.078 29.683 29.700 0.102 0.000 0.750 80 E HN 0.453 nan 8.360 nan 0.000 0.452 81 H N -0.225 118.897 119.070 0.086 0.000 2.319 81 H HA -0.195 4.361 4.556 0.001 0.000 0.299 81 H C 1.747 177.111 175.328 0.059 0.000 1.092 81 H CA 2.031 58.122 56.048 0.072 0.000 1.302 81 H CB -0.578 29.237 29.762 0.090 0.000 1.373 81 H HN 0.259 nan 8.280 nan 0.000 0.497 82 F N 0.631 120.521 119.950 -0.100 0.000 2.154 82 F HA -0.202 4.329 4.527 0.007 0.000 0.301 82 F C 2.020 177.744 175.800 -0.126 0.000 1.087 82 F CA 1.507 59.411 58.000 -0.161 0.000 1.274 82 F CB -0.544 38.410 39.000 -0.075 0.000 1.009 82 F HN 0.213 nan 8.300 nan 0.000 0.485 83 L N -0.133 120.953 121.223 -0.229 0.000 2.046 83 L HA -0.221 4.119 4.340 0.000 0.000 0.208 83 L C 2.192 178.891 176.870 -0.286 0.000 1.077 83 L CA 1.486 56.157 54.840 -0.282 0.000 0.747 83 L CB -0.859 41.168 42.059 -0.053 0.000 0.896 83 L HN 0.071 nan 8.230 nan 0.000 0.432 84 D N 0.077 120.360 120.400 -0.194 0.000 2.178 84 D HA -0.141 4.499 4.640 0.000 0.000 0.201 84 D C 2.395 178.558 176.300 -0.228 0.000 0.980 84 D CA 1.051 54.965 54.000 -0.142 0.000 0.842 84 D CB -0.043 40.736 40.800 -0.034 0.000 0.948 84 D HN 0.313 nan 8.370 nan 0.000 0.472 85 L N 0.108 121.098 121.223 -0.389 0.000 2.046 85 L HA -0.152 4.188 4.340 0.000 0.000 0.208 85 L C 2.402 179.076 176.870 -0.327 0.000 1.077 85 L CA 0.527 55.150 54.840 -0.361 0.000 0.747 85 L CB -0.265 41.540 42.059 -0.424 0.000 0.896 85 L HN 0.069 nan 8.230 nan 0.000 0.432 86 L N -0.392 120.537 121.223 -0.490 0.000 2.156 86 L HA -0.174 4.166 4.340 0.000 0.000 0.208 86 L C 2.452 179.188 176.870 -0.222 0.000 1.095 86 L CA 1.432 56.035 54.840 -0.394 0.000 0.770 86 L CB -0.402 41.317 42.059 -0.568 0.000 0.914 86 L HN 0.174 nan 8.230 nan 0.000 0.439 87 Q N -0.469 119.212 119.800 -0.198 0.000 2.172 87 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 87 Q C 1.749 177.701 176.000 -0.080 0.000 0.964 87 Q CA 1.673 57.408 55.803 -0.112 0.000 0.855 87 Q CB -0.165 28.522 28.738 -0.084 0.000 0.918 87 Q HN 0.481 nan 8.270 nan 0.000 0.444 88 D N -0.485 119.861 120.400 -0.090 0.000 2.097 88 D HA -0.071 4.569 4.640 0.000 0.000 0.197 88 D C 1.572 177.842 176.300 -0.050 0.000 0.984 88 D CA 1.581 55.548 54.000 -0.054 0.000 0.826 88 D CB -0.361 40.409 40.800 -0.050 0.000 0.973 88 D HN 0.346 nan 8.370 nan 0.000 0.460 89 A N 0.820 123.596 122.820 -0.073 0.000 1.972 89 A HA -0.204 4.116 4.320 0.000 0.000 0.219 89 A C 2.018 179.577 177.584 -0.042 0.000 1.169 89 A CA 1.408 53.413 52.037 -0.054 0.000 0.635 89 A CB -0.357 18.604 19.000 -0.065 0.000 0.810 89 A HN 0.144 nan 8.150 nan 0.000 0.446 90 K N -0.451 119.917 120.400 -0.053 0.000 2.148 90 K HA -0.105 4.215 4.320 0.000 0.000 0.204 90 K C 1.124 177.708 176.600 -0.025 0.000 1.050 90 K CA 1.286 57.549 56.287 -0.039 0.000 0.942 90 K CB -0.145 32.327 32.500 -0.047 0.000 0.724 90 K HN 0.421 nan 8.250 nan 0.000 0.446 91 D N 0.692 121.079 120.400 -0.023 0.000 2.224 91 D HA -0.064 4.576 4.640 0.000 0.000 0.205 91 D C 1.772 178.070 176.300 -0.004 0.000 0.965 91 D CA 0.740 54.735 54.000 -0.009 0.000 0.852 91 D CB 0.005 40.805 40.800 -0.000 0.000 0.947 91 D HN 0.150 nan 8.370 nan 0.000 0.494 92 A N 1.411 124.227 122.820 -0.007 0.000 1.902 92 A HA -0.209 4.112 4.320 0.000 0.000 0.217 92 A C 2.080 179.662 177.584 -0.002 0.000 1.181 92 A CA 1.274 53.310 52.037 -0.002 0.000 0.623 92 A CB -0.421 18.576 19.000 -0.004 0.000 0.818 92 A HN 0.154 nan 8.150 nan 0.000 0.443 93 E N -0.350 119.846 120.200 -0.006 0.000 2.051 93 E HA -0.129 4.222 4.350 0.000 0.000 0.192 93 E C 2.000 178.598 176.600 -0.003 0.000 0.991 93 E CA 1.060 57.457 56.400 -0.005 0.000 0.799 93 E CB -0.267 29.428 29.700 -0.008 0.000 0.748 93 E HN 0.583 nan 8.360 nan 0.000 0.449 94 A N 0.443 123.261 122.820 -0.003 0.000 2.252 94 A HA 0.199 4.519 4.320 0.000 0.000 0.207 94 A C 1.575 179.161 177.584 0.004 0.000 1.194 94 A CA 0.791 52.827 52.037 -0.001 0.000 0.809 94 A CB -0.562 18.436 19.000 -0.002 0.000 0.814 94 A HN 0.333 nan 8.150 nan 0.000 0.482 95 G N -0.676 108.126 108.800 0.005 0.000 2.225 95 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 95 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 95 G C 0.170 175.079 174.900 0.014 0.000 1.024 95 G CA 0.463 45.568 45.100 0.008 0.000 0.784 95 G HN 0.586 nan 8.290 nan 0.000 0.507 96 L N 1.210 122.442 121.223 0.015 0.000 2.536 96 L HA 0.409 4.749 4.340 0.000 0.000 0.242 96 L C 1.496 178.382 176.870 0.027 0.000 1.280 96 L CA -0.029 54.824 54.840 0.023 0.000 1.221 96 L CB 0.231 42.304 42.059 0.022 0.000 1.449 96 L HN 0.227 nan 8.230 nan 0.000 0.405 97 G N 0.941 109.757 108.800 0.027 0.000 2.716 97 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 97 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 97 G C 0.781 175.705 174.900 0.040 0.000 0.811 97 G CA -0.079 45.039 45.100 0.030 0.000 1.758 97 G HN 0.535 nan 8.290 nan 0.000 0.512 98 G N 1.273 110.102 108.800 0.048 0.000 2.527 98 G HA2 0.429 4.389 3.960 0.000 0.000 0.279 98 G HA3 0.429 4.389 3.960 0.000 0.000 0.279 98 G C 1.035 175.974 174.900 0.064 0.000 1.374 98 G CA 0.139 45.276 45.100 0.061 0.000 1.053 98 G HN 0.642 nan 8.290 nan 0.000 0.539 99 G N -1.394 107.453 108.800 0.079 0.000 2.964 99 G HA2 0.334 4.294 3.960 0.000 0.000 0.191 99 G HA3 0.334 4.294 3.960 0.000 0.000 0.191 99 G C 0.409 175.358 174.900 0.082 0.000 1.978 99 G CA 0.542 45.690 45.100 0.080 0.000 0.861 99 G HN 0.736 nan 8.290 nan 0.000 0.584 100 T N 3.208 117.827 114.554 0.107 0.000 2.888 100 T HA 0.395 4.745 4.350 0.000 0.000 0.301 100 T C -2.149 172.633 174.700 0.137 0.000 1.001 100 T CA -0.536 61.642 62.100 0.130 0.000 1.147 100 T CB 1.357 70.353 68.868 0.214 0.000 0.931 100 T HN 0.063 nan 8.240 nan 0.000 0.541 101 P HA 0.124 nan 4.420 nan 0.000 0.270 101 P C 0.099 177.477 177.300 0.130 0.000 1.227 101 P CA -0.595 62.575 63.100 0.117 0.000 0.788 101 P CB 0.539 32.308 31.700 0.116 0.000 0.926 102 R N 0.668 121.237 120.500 0.115 0.000 2.674 102 R HA 0.785 5.125 4.340 0.000 0.000 0.266 102 R C -0.983 175.389 176.300 0.121 0.000 1.016 102 R CA -0.224 55.949 56.100 0.123 0.000 1.062 102 R CB 1.105 31.470 30.300 0.109 0.000 1.142 102 R HN 0.479 nan 8.270 nan 0.000 0.517 103 T N 1.416 116.046 114.554 0.127 0.000 2.886 103 T HA 0.298 4.648 4.350 0.000 0.000 0.330 103 T C -0.226 174.548 174.700 0.124 0.000 1.488 103 T CA -0.747 61.425 62.100 0.121 0.000 1.054 103 T CB 0.592 69.506 68.868 0.076 0.000 1.348 103 T HN 0.657 nan 8.240 nan 0.000 0.489 104 I N 1.910 122.552 120.570 0.121 0.000 3.087 104 I HA 0.068 4.238 4.170 0.000 0.000 0.318 104 I C 1.384 177.588 176.117 0.145 0.000 1.209 104 I CA 0.357 61.729 61.300 0.121 0.000 1.460 104 I CB 0.563 38.619 38.000 0.094 0.000 1.306 104 I HN 0.954 nan 8.210 nan 0.000 0.560 105 E N 4.829 125.133 120.200 0.173 0.000 2.072 105 E HA 0.184 4.534 4.350 0.000 0.000 0.190 105 E C 0.988 177.686 176.600 0.163 0.000 0.982 105 E CA 0.850 57.376 56.400 0.210 0.000 0.803 105 E CB -0.047 29.805 29.700 0.254 0.000 0.755 105 E HN 1.164 nan 8.360 nan 0.000 0.453 106 G N 0.510 109.381 108.800 0.117 0.000 2.663 106 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 106 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 106 G C -2.209 172.702 174.900 0.017 0.000 1.288 106 G CA -0.192 44.950 45.100 0.070 0.000 0.836 106 G HN 0.192 nan 8.290 nan 0.000 0.584 107 P HA 0.200 nan 4.420 nan 0.000 0.261 107 P C 1.025 178.180 177.300 -0.240 0.000 1.268 107 P CA 0.320 63.359 63.100 -0.101 0.000 0.833 107 P CB 0.098 31.737 31.700 -0.102 0.000 1.231 108 L N -0.829 120.190 121.223 -0.339 0.000 2.984 108 L HA 0.329 4.669 4.340 0.000 0.000 0.246 108 L C 0.579 177.293 176.870 -0.260 0.000 1.268 108 L CA -0.896 53.636 54.840 -0.513 0.000 1.054 108 L CB -0.724 40.762 42.059 -0.956 0.000 1.393 108 L HN -0.104 nan 8.230 nan 0.000 0.532 109 Y N 0.875 120.897 120.300 -0.464 0.000 2.301 109 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 109 Y C -0.229 175.355 175.900 -0.526 0.000 1.242 109 Y CA -0.560 56.976 58.100 -0.940 0.000 1.323 109 Y CB 1.104 39.009 38.460 -0.925 0.000 1.266 109 Y HN -0.193 nan 8.280 nan 0.000 0.527 110 V N 5.204 124.254 119.914 -1.440 0.000 2.612 110 V HA 0.591 4.711 4.120 0.000 0.000 0.301 110 V C -0.181 175.261 176.094 -1.087 0.000 1.059 110 V CA -0.972 60.684 62.300 -1.072 0.000 0.886 110 V CB 0.895 32.132 31.823 -0.977 0.000 1.007 110 V HN 1.073 nan 8.190 nan 0.000 0.426 111 A N 3.033 125.479 122.820 -0.624 0.000 2.386 111 A HA 0.599 4.919 4.320 0.000 0.000 0.246 111 A C 1.498 179.058 177.584 -0.040 0.000 1.089 111 A CA 0.646 52.539 52.037 -0.240 0.000 0.790 111 A CB -0.155 18.834 19.000 -0.019 0.000 1.042 111 A HN 2.435 nan 8.150 nan 0.000 0.497 112 G N -1.016 107.772 108.800 -0.019 0.000 2.179 112 G HA2 0.149 4.109 3.960 0.000 0.000 0.257 112 G HA3 0.149 4.109 3.960 0.000 0.000 0.257 112 G C 0.631 175.317 174.900 -0.356 0.000 1.010 112 G CA 0.641 45.688 45.100 -0.087 0.000 0.736 112 G HN 2.185 nan 8.290 nan 0.000 0.513 113 A N 0.148 122.780 122.820 -0.314 0.000 2.547 113 A HA 0.540 4.860 4.320 0.000 0.000 0.233 113 A C -0.976 176.319 177.584 -0.482 0.000 1.067 113 A CA -0.148 51.527 52.037 -0.604 0.000 0.763 113 A CB 0.032 18.974 19.000 -0.097 0.000 1.007 113 A HN 0.266 nan 8.150 nan 0.000 0.506 114 P HA 0.113 nan 4.420 nan 0.000 0.263 114 P C -0.669 176.558 177.300 -0.122 0.000 1.175 114 P CA 0.167 63.107 63.100 -0.267 0.000 0.761 114 P CB 0.268 31.851 31.700 -0.195 0.000 0.794 115 L N 3.783 124.959 121.223 -0.080 0.000 2.309 115 L HA 0.742 5.082 4.340 0.000 0.000 0.282 115 L C -0.571 176.304 176.870 0.008 0.000 1.036 115 L CA -0.519 54.311 54.840 -0.018 0.000 0.806 115 L CB 0.630 42.682 42.059 -0.012 0.000 1.220 115 L HN 0.449 nan 8.230 nan 0.000 0.429 116 A N 4.005 126.848 122.820 0.038 0.000 2.549 116 A HA 0.688 5.008 4.320 0.000 0.000 0.297 116 A C -1.373 176.253 177.584 0.070 0.000 1.061 116 A CA -0.750 51.316 52.037 0.050 0.000 0.690 116 A CB 1.445 20.477 19.000 0.054 0.000 1.287 116 A HN 0.586 nan 8.150 nan 0.000 0.402 117 Q N 0.770 120.608 119.800 0.063 0.000 2.288 117 Q HA 0.376 4.716 4.340 0.000 0.000 0.258 117 Q C 1.405 177.455 176.000 0.084 0.000 0.957 117 Q CA 0.823 56.668 55.803 0.070 0.000 0.919 117 Q CB 1.089 29.859 28.738 0.053 0.000 1.185 117 Q HN 1.777 nan 8.270 nan 0.000 0.408 118 G N 3.670 112.532 108.800 0.104 0.000 3.051 118 G HA2 -0.366 3.594 3.960 0.000 0.000 0.233 118 G HA3 -0.366 3.594 3.960 0.000 0.000 0.233 118 G C 0.272 175.252 174.900 0.133 0.000 1.113 118 G CA 1.405 46.577 45.100 0.120 0.000 0.906 118 G HN 0.576 nan 8.290 nan 0.000 0.610 119 E N -1.357 118.910 120.200 0.111 0.000 2.343 119 E HA 0.709 5.059 4.350 0.000 0.000 0.270 119 E C -1.279 175.383 176.600 0.104 0.000 0.895 119 E CA -0.455 56.013 56.400 0.113 0.000 0.767 119 E CB 3.136 32.889 29.700 0.088 0.000 1.248 119 E HN 0.481 nan 8.360 nan 0.000 0.440 120 V N 1.517 121.498 119.914 0.110 0.000 3.177 120 V HA 0.357 4.477 4.120 0.000 0.000 0.287 120 V C -1.786 174.357 176.094 0.081 0.000 1.465 120 V CA -0.649 61.703 62.300 0.087 0.000 1.020 120 V CB 2.236 34.111 31.823 0.087 0.000 1.152 120 V HN 0.676 nan 8.190 nan 0.000 0.448 121 R N 4.488 125.021 120.500 0.056 0.000 2.407 121 R HA 0.615 4.955 4.340 0.000 0.000 0.303 121 R C 0.304 176.625 176.300 0.035 0.000 0.981 121 R CA -0.514 55.609 56.100 0.038 0.000 0.905 121 R CB 1.661 31.976 30.300 0.025 0.000 1.099 121 R HN 0.858 nan 8.270 nan 0.000 0.459 122 M N 1.583 121.202 119.600 0.031 0.000 2.514 122 M HA 0.059 4.539 4.480 0.000 0.000 0.258 122 M C 0.002 176.302 176.300 0.000 0.000 1.159 122 M CA 0.173 55.488 55.300 0.025 0.000 1.116 122 M CB 0.305 32.929 32.600 0.040 0.000 1.333 122 M HN 0.608 nan 8.290 nan 0.000 0.487 123 D N 0.413 120.811 120.400 -0.002 0.000 2.277 123 D HA 0.082 4.722 4.640 0.000 0.000 0.250 123 D C -0.566 175.733 176.300 -0.002 0.000 1.032 123 D CA -0.264 53.730 54.000 -0.010 0.000 0.947 123 D CB 1.137 41.932 40.800 -0.008 0.000 1.159 123 D HN 0.121 nan 8.370 nan 0.000 0.460 124 D N -0.922 119.476 120.400 -0.002 0.000 2.319 124 D HA 0.169 4.809 4.640 0.000 0.000 0.230 124 D C 1.357 177.658 176.300 0.002 0.000 1.094 124 D CA -0.074 53.928 54.000 0.003 0.000 0.856 124 D CB -0.357 40.445 40.800 0.003 0.000 0.915 124 D HN 0.750 nan 8.370 nan 0.000 0.517 125 G N -0.459 108.341 108.800 0.001 0.000 2.246 125 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 125 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 125 G C 0.839 175.741 174.900 0.004 0.000 1.055 125 G CA 0.740 45.842 45.100 0.004 0.000 0.851 125 G HN 0.372 nan 8.290 nan 0.000 0.500 126 T N -0.552 114.002 114.554 0.001 0.000 3.042 126 T HA 0.129 4.479 4.350 0.000 0.000 0.245 126 T C 1.105 175.805 174.700 0.001 0.000 1.029 126 T CA 0.733 62.832 62.100 -0.001 0.000 1.120 126 T CB 0.259 69.124 68.868 -0.006 0.000 0.917 126 T HN 0.472 nan 8.240 nan 0.000 0.467 127 D N 1.937 122.338 120.400 0.002 0.000 2.383 127 D HA 0.250 4.890 4.640 0.000 0.000 0.248 127 D C -1.847 174.460 176.300 0.012 0.000 1.170 127 D CA -1.001 53.001 54.000 0.004 0.000 0.977 127 D CB 0.873 41.675 40.800 0.003 0.000 1.120 127 D HN 0.135 nan 8.370 nan 0.000 0.481 128 P HA 0.283 nan 4.420 nan 0.000 0.235 128 P C -0.170 177.146 177.300 0.027 0.000 1.870 128 P CA -0.395 62.717 63.100 0.021 0.000 1.086 128 P CB 0.510 32.219 31.700 0.016 0.000 1.797 129 G N -0.167 108.652 108.800 0.031 0.000 2.568 129 G HA2 0.460 4.420 3.960 0.000 0.000 0.293 129 G HA3 0.460 4.420 3.960 0.000 0.000 0.293 129 G C -0.928 174.011 174.900 0.065 0.000 1.347 129 G CA -0.449 44.674 45.100 0.039 0.000 1.039 129 G HN 0.054 nan 8.290 nan 0.000 0.523 130 V N 0.452 120.418 119.914 0.087 0.000 2.370 130 V HA 0.240 4.360 4.120 0.000 0.000 0.279 130 V C 0.412 176.573 176.094 0.111 0.000 1.029 130 V CA -0.600 61.786 62.300 0.143 0.000 0.870 130 V CB 1.231 33.184 31.823 0.216 0.000 0.984 130 V HN 0.450 nan 8.190 nan 0.000 0.451 131 V N 6.589 126.570 119.914 0.113 0.000 2.763 131 V HA 0.126 4.246 4.120 0.000 0.000 0.306 131 V C 0.245 176.337 176.094 -0.003 0.000 1.059 131 V CA 0.398 62.689 62.300 -0.014 0.000 1.138 131 V CB 1.069 32.856 31.823 -0.060 0.000 0.940 131 V HN 0.894 nan 8.190 nan 0.000 0.489 132 M N 5.682 125.186 119.600 -0.160 0.000 2.259 132 M HA 0.541 5.021 4.480 0.000 0.000 0.304 132 M C -1.918 174.216 176.300 -0.277 0.000 1.019 132 M CA -0.414 54.845 55.300 -0.068 0.000 0.922 132 M CB 1.501 34.111 32.600 0.016 0.000 1.600 132 M HN 0.475 nan 8.290 nan 0.000 0.433 133 F N 5.220 125.239 119.950 0.115 0.000 2.388 133 F HA 0.484 5.011 4.527 0.000 0.000 0.358 133 F C -0.667 175.187 175.800 0.091 0.000 1.122 133 F CA -0.669 57.376 58.000 0.074 0.000 1.056 133 F CB 1.391 40.407 39.000 0.026 0.000 1.155 133 F HN 0.416 nan 8.300 nan 0.000 0.461 134 L N 5.631 126.994 121.223 0.233 0.000 2.305 134 L HA 0.515 4.856 4.340 0.000 0.000 0.284 134 L C -0.659 176.333 176.870 0.203 0.000 1.013 134 L CA -0.373 54.620 54.840 0.255 0.000 0.819 134 L CB 1.128 43.388 42.059 0.334 0.000 1.227 134 L HN 0.767 nan 8.230 nan 0.000 0.417 135 Q N 3.688 123.512 119.800 0.039 0.000 2.435 135 Q HA 0.908 5.248 4.340 0.000 0.000 0.282 135 Q C -1.010 174.685 176.000 -0.508 0.000 1.020 135 Q CA -0.774 54.831 55.803 -0.331 0.000 0.820 135 Q CB 2.355 30.990 28.738 -0.172 0.000 1.436 135 Q HN 0.783 nan 8.270 nan 0.000 0.395 136 G N 0.650 108.880 108.800 -0.950 0.000 2.320 136 G HA2 0.355 4.315 3.960 0.000 0.000 0.296 136 G HA3 0.355 4.315 3.960 0.000 0.000 0.296 136 G C -1.876 172.797 174.900 -0.379 0.000 1.306 136 G CA -0.709 44.076 45.100 -0.525 0.000 0.836 136 G HN 0.574 nan 8.290 nan 0.000 0.517 137 Q N -1.421 118.273 119.800 -0.176 0.000 2.445 137 Q HA 0.717 5.057 4.340 0.000 0.000 0.281 137 Q C -1.009 174.996 176.000 0.007 0.000 1.101 137 Q CA -1.021 54.743 55.803 -0.064 0.000 0.833 137 Q CB 3.098 31.733 28.738 -0.171 0.000 1.416 137 Q HN 0.356 nan 8.270 nan 0.000 0.451 138 V N 1.712 121.706 119.914 0.135 0.000 2.398 138 V HA 0.447 4.567 4.120 0.000 0.000 0.286 138 V C -0.834 175.438 176.094 0.297 0.000 1.026 138 V CA -0.337 62.072 62.300 0.181 0.000 0.868 138 V CB 0.596 32.528 31.823 0.181 0.000 0.982 138 V HN 0.568 nan 8.190 nan 0.000 0.443 139 F N 2.883 122.867 119.950 0.055 0.000 2.507 139 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 139 F C 0.383 176.146 175.800 -0.061 0.000 1.068 139 F CA -1.161 56.836 58.000 -0.005 0.000 0.965 139 F CB 2.286 41.281 39.000 -0.007 0.000 1.192 139 F HN 0.637 nan 8.300 nan 0.000 0.476 140 D N 1.190 121.633 120.400 0.072 0.000 2.451 140 D HA 0.250 4.890 4.640 0.000 0.000 0.259 140 D C 0.836 177.144 176.300 0.013 0.000 1.201 140 D CA -0.396 53.574 54.000 -0.050 0.000 1.028 140 D CB 0.735 41.505 40.800 -0.050 0.000 1.095 140 D HN 0.516 nan 8.370 nan 0.000 0.539 141 A N 0.300 123.146 122.820 0.043 0.000 2.032 141 A HA -0.254 4.066 4.320 0.000 0.000 0.221 141 A C 1.723 179.320 177.584 0.022 0.000 1.165 141 A CA 1.528 53.600 52.037 0.059 0.000 0.645 141 A CB -0.742 18.311 19.000 0.087 0.000 0.807 141 A HN 0.621 nan 8.150 nan 0.000 0.453 142 N N -1.546 117.147 118.700 -0.012 0.000 2.368 142 N HA 0.121 4.861 4.740 0.000 0.000 0.176 142 N C 1.172 176.613 175.510 -0.115 0.000 1.021 142 N CA 1.227 54.248 53.050 -0.049 0.000 0.888 142 N CB 0.265 38.723 38.487 -0.048 0.000 0.995 142 N HN 0.679 nan 8.380 nan 0.000 0.437 143 G N 0.645 109.323 108.800 -0.205 0.000 2.155 143 G HA2 -0.150 3.810 3.960 0.000 0.000 0.130 143 G HA3 -0.150 3.810 3.960 0.000 0.000 0.130 143 G C -0.255 174.131 174.900 -0.857 0.000 1.027 143 G CA -0.524 44.306 45.100 -0.450 0.000 0.705 143 G HN 0.159 nan 8.290 nan 0.000 0.496 144 K N 0.404 120.476 120.400 -0.546 0.000 2.156 144 K HA 0.546 4.866 4.320 0.000 0.000 0.250 144 K C -2.783 173.662 176.600 -0.257 0.000 0.955 144 K CA -2.160 53.861 56.287 -0.442 0.000 0.855 144 K CB 1.931 34.317 32.500 -0.191 0.000 1.101 144 K HN -0.070 nan 8.250 nan 0.000 0.434 145 P HA 0.071 nan 4.420 nan 0.000 0.271 145 P C -1.030 176.334 177.300 0.106 0.000 1.216 145 P CA 0.024 63.228 63.100 0.173 0.000 0.771 145 P CB 0.440 32.225 31.700 0.142 0.000 0.864 146 L N 2.957 124.263 121.223 0.138 0.000 2.301 146 L HA 0.504 4.844 4.340 0.000 0.000 0.278 146 L C 0.474 177.398 176.870 0.091 0.000 1.022 146 L CA -0.540 54.349 54.840 0.083 0.000 0.854 146 L CB 0.820 42.904 42.059 0.042 0.000 1.226 146 L HN 0.363 nan 8.230 nan 0.000 0.429 147 A N 2.310 125.169 122.820 0.064 0.000 2.386 147 A HA 0.556 4.876 4.320 0.000 0.000 0.248 147 A C 1.249 178.850 177.584 0.028 0.000 1.082 147 A CA 0.474 52.541 52.037 0.052 0.000 0.789 147 A CB 0.303 19.320 19.000 0.028 0.000 1.025 147 A HN 1.093 nan 8.150 nan 0.000 0.490 148 G N -0.515 108.307 108.800 0.035 0.000 2.143 148 G HA2 0.159 4.119 3.960 0.000 0.000 0.248 148 G HA3 0.159 4.119 3.960 0.000 0.000 0.248 148 G C 0.501 175.455 174.900 0.090 0.000 0.991 148 G CA 0.575 45.681 45.100 0.011 0.000 0.689 148 G HN 2.082 nan 8.290 nan 0.000 0.522 149 A N -0.438 122.462 122.820 0.133 0.000 2.302 149 A HA 0.780 5.100 4.320 0.000 0.000 0.285 149 A C 0.562 178.242 177.584 0.159 0.000 1.105 149 A CA 0.661 52.807 52.037 0.183 0.000 0.816 149 A CB 0.761 19.843 19.000 0.138 0.000 1.067 149 A HN 0.660 nan 8.150 nan 0.000 0.489 150 T N 1.416 116.066 114.554 0.160 0.000 2.744 150 T HA 0.452 4.802 4.350 0.000 0.000 0.291 150 T C -0.213 174.528 174.700 0.068 0.000 0.957 150 T CA -0.129 62.048 62.100 0.128 0.000 1.002 150 T CB 0.755 69.712 68.868 0.148 0.000 0.919 150 T HN 1.205 nan 8.240 nan 0.000 0.468 151 V N 2.526 122.464 119.914 0.041 0.000 2.334 151 V HA 0.508 4.628 4.120 0.000 0.000 0.281 151 V C -0.554 175.598 176.094 0.097 0.000 1.016 151 V CA -0.784 61.503 62.300 -0.023 0.000 0.832 151 V CB 1.407 33.075 31.823 -0.259 0.000 0.999 151 V HN 0.714 nan 8.190 nan 0.000 0.439 152 D N 6.633 127.155 120.400 0.203 0.000 2.396 152 D HA 0.434 5.074 4.640 0.000 0.000 0.225 152 D C -0.400 176.108 176.300 0.347 0.000 1.121 152 D CA -0.061 54.136 54.000 0.328 0.000 0.853 152 D CB 1.267 42.377 40.800 0.516 0.000 1.043 152 D HN 0.876 nan 8.370 nan 0.000 0.500 153 L N 1.723 123.082 121.223 0.226 0.000 2.370 153 L HA 0.915 5.255 4.340 0.000 0.000 0.266 153 L C -1.404 175.651 176.870 0.308 0.000 1.002 153 L CA -1.062 53.797 54.840 0.033 0.000 0.818 153 L CB 1.856 43.667 42.059 -0.412 0.000 1.325 153 L HN 0.305 nan 8.230 nan 0.000 0.418 154 W N 1.851 123.126 121.300 -0.042 0.000 3.256 154 W HA 0.800 5.459 4.660 -0.001 0.000 0.324 154 W C -1.389 175.267 176.519 0.229 0.000 1.196 154 W CA -0.678 56.711 57.345 0.073 0.000 1.206 154 W CB 0.594 30.132 29.460 0.130 0.000 1.385 154 W HN 0.991 nan 8.180 nan 0.000 0.522 155 H N 0.939 120.115 119.070 0.177 0.000 3.014 155 H HA 0.803 5.359 4.556 -0.000 0.000 0.337 155 H C -1.020 174.030 175.328 -0.463 0.000 1.320 155 H CA -0.938 55.020 56.048 -0.151 0.000 1.128 155 H CB 0.742 30.346 29.762 -0.263 0.000 1.862 155 H HN 0.840 nan 8.280 nan 0.000 0.536 156 A N 1.460 123.891 122.820 -0.649 0.000 2.346 156 A HA 0.328 4.648 4.320 0.000 0.000 0.252 156 A C 0.340 177.822 177.584 -0.170 0.000 1.089 156 A CA -0.030 51.609 52.037 -0.664 0.000 0.797 156 A CB -0.206 18.410 19.000 -0.640 0.000 1.047 156 A HN 0.973 nan 8.150 nan 0.000 0.494 157 N N -1.094 117.506 118.700 -0.167 0.000 2.495 157 N HA 0.172 4.912 4.740 0.000 0.000 0.294 157 N C 0.927 176.405 175.510 -0.054 0.000 1.276 157 N CA 0.273 53.282 53.050 -0.068 0.000 0.973 157 N CB -0.686 37.760 38.487 -0.069 0.000 1.143 157 N HN 0.602 nan 8.380 nan 0.000 0.589 158 T N -3.270 111.266 114.554 -0.030 0.000 2.962 158 T HA -0.125 4.225 4.350 0.000 0.000 0.270 158 T C 1.247 175.935 174.700 -0.021 0.000 1.088 158 T CA 1.216 63.301 62.100 -0.025 0.000 1.127 158 T CB -0.413 68.449 68.868 -0.010 0.000 0.883 158 T HN 0.557 nan 8.240 nan 0.000 0.493 159 Q N 0.779 120.566 119.800 -0.023 0.000 2.451 159 Q HA 0.327 4.667 4.340 0.000 0.000 0.206 159 Q C 1.419 177.413 176.000 -0.009 0.000 0.947 159 Q CA 0.301 56.096 55.803 -0.013 0.000 0.937 159 Q CB -0.028 28.701 28.738 -0.015 0.000 1.025 159 Q HN 0.754 nan 8.270 nan 0.000 0.511 160 G N 1.716 110.499 108.800 -0.028 0.000 2.212 160 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 160 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 160 G C 0.090 174.937 174.900 -0.089 0.000 1.062 160 G CA 0.398 45.494 45.100 -0.007 0.000 0.815 160 G HN 0.392 nan 8.290 nan 0.000 0.497 161 T N -2.816 111.654 114.554 -0.141 0.000 2.901 161 T HA 0.749 5.099 4.350 0.000 0.000 0.293 161 T C -0.499 174.119 174.700 -0.136 0.000 1.084 161 T CA -1.066 60.966 62.100 -0.113 0.000 1.008 161 T CB 2.211 71.070 68.868 -0.016 0.000 1.170 161 T HN 0.420 nan 8.240 nan 0.000 0.509 162 Y N 1.145 121.412 120.300 -0.056 0.000 2.420 162 Y HA 0.565 5.115 4.550 0.001 0.000 0.334 162 Y C 1.421 177.372 175.900 0.084 0.000 1.094 162 Y CA -0.688 57.439 58.100 0.045 0.000 1.126 162 Y CB 1.605 40.148 38.460 0.138 0.000 1.217 162 Y HN 1.016 nan 8.280 nan 0.000 0.462 163 S N 1.415 117.231 115.700 0.193 0.000 2.606 163 S HA 0.069 4.539 4.470 0.000 0.000 0.257 163 S C 0.394 175.026 174.600 0.052 0.000 1.327 163 S CA 0.441 58.678 58.200 0.061 0.000 0.984 163 S CB 0.456 63.656 63.200 -0.001 0.000 0.941 163 S HN 0.959 nan 8.310 nan 0.000 0.576 164 Y N -0.317 119.816 120.300 -0.277 0.000 2.749 164 Y HA -0.370 4.180 4.550 -0.000 0.000 0.482 164 Y C 0.948 176.500 175.900 -0.579 0.000 1.210 164 Y CA 2.121 59.903 58.100 -0.530 0.000 2.729 164 Y CB -1.971 36.013 38.460 -0.794 0.000 0.974 164 Y HN 0.592 nan 8.280 nan 0.000 0.548 165 F N 0.648 120.535 119.950 -0.105 0.000 2.473 165 F HA 0.186 4.713 4.527 0.001 0.000 0.294 165 F C 1.019 176.734 175.800 -0.140 0.000 1.103 165 F CA 0.974 58.899 58.000 -0.126 0.000 1.442 165 F CB 0.063 39.051 39.000 -0.020 0.000 1.097 165 F HN 0.036 nan 8.300 nan 0.000 0.547 166 D N -0.276 120.148 120.400 0.039 0.000 2.396 166 D HA 0.157 4.797 4.640 0.000 0.000 0.225 166 D C 0.851 177.092 176.300 -0.098 0.000 1.121 166 D CA 0.112 54.106 54.000 -0.010 0.000 0.853 166 D CB 1.276 42.090 40.800 0.023 0.000 1.043 166 D HN -0.143 nan 8.370 nan 0.000 0.500 167 S N 1.574 117.198 115.700 -0.127 0.000 2.442 167 S HA -0.147 4.323 4.470 0.000 0.000 0.236 167 S C 1.981 176.519 174.600 -0.104 0.000 1.007 167 S CA 1.472 59.580 58.200 -0.153 0.000 0.965 167 S CB -0.120 62.992 63.200 -0.146 0.000 0.773 167 S HN 0.777 nan 8.310 nan 0.000 0.504 168 T N 0.347 114.859 114.554 -0.071 0.000 2.881 168 T HA -0.053 4.297 4.350 0.000 0.000 0.270 168 T C 0.783 175.452 174.700 -0.051 0.000 1.068 168 T CA 0.671 62.740 62.100 -0.052 0.000 1.131 168 T CB -0.297 68.549 68.868 -0.036 0.000 0.871 168 T HN 0.377 nan 8.240 nan 0.000 0.479 169 Q N 2.198 121.964 119.800 -0.055 0.000 2.354 169 Q HA 0.391 4.731 4.340 0.000 0.000 0.244 169 Q C 0.465 176.431 176.000 -0.057 0.000 0.969 169 Q CA -0.463 55.312 55.803 -0.048 0.000 0.885 169 Q CB 0.965 29.679 28.738 -0.040 0.000 1.241 169 Q HN 0.615 nan 8.270 nan 0.000 0.461 170 S N 0.903 116.582 115.700 -0.036 0.000 2.624 170 S HA 0.113 4.583 4.470 0.000 0.000 0.263 170 S C 0.002 174.589 174.600 -0.021 0.000 1.287 170 S CA -0.861 57.324 58.200 -0.025 0.000 0.990 170 S CB 0.647 63.844 63.200 -0.004 0.000 0.950 170 S HN 0.488 nan 8.310 nan 0.000 0.561 171 E N 0.198 120.401 120.200 0.004 0.000 2.502 171 E HA 0.007 4.357 4.350 0.000 0.000 0.261 171 E C -0.495 176.202 176.600 0.162 0.000 0.974 171 E CA 0.246 56.671 56.400 0.042 0.000 0.936 171 E CB -0.234 29.557 29.700 0.151 0.000 0.926 171 E HN 0.579 nan 8.360 nan 0.000 0.459 172 F N 0.581 120.519 119.950 -0.021 0.000 3.021 172 F HA -0.332 4.195 4.527 -0.000 0.000 0.256 172 F C 0.949 176.729 175.800 -0.034 0.000 0.976 172 F CA 0.651 58.630 58.000 -0.035 0.000 0.861 172 F CB -1.548 37.420 39.000 -0.053 0.000 0.778 172 F HN 0.509 nan 8.300 nan 0.000 0.765 173 N N 1.111 119.862 118.700 0.085 0.000 2.492 173 N HA 0.214 4.954 4.740 0.000 0.000 0.262 173 N C 0.923 176.423 175.510 -0.017 0.000 1.202 173 N CA 0.195 53.261 53.050 0.027 0.000 0.926 173 N CB 0.387 38.869 38.487 -0.009 0.000 1.078 173 N HN 0.463 nan 8.380 nan 0.000 0.454 174 L N 0.476 121.655 121.223 -0.075 0.000 3.865 174 L HA -0.273 4.067 4.340 0.000 0.000 0.408 174 L C -0.464 176.354 176.870 -0.087 0.000 1.209 174 L CA 0.657 55.358 54.840 -0.232 0.000 0.940 174 L CB -1.553 40.197 42.059 -0.515 0.000 1.971 174 L HN 0.652 nan 8.230 nan 0.000 0.899 175 R N 0.627 121.159 120.500 0.052 0.000 2.514 175 R HA 0.741 5.081 4.340 0.000 0.000 0.296 175 R C -0.375 175.993 176.300 0.112 0.000 1.012 175 R CA -0.871 55.316 56.100 0.146 0.000 0.897 175 R CB 1.917 32.351 30.300 0.224 0.000 1.184 175 R HN 0.032 nan 8.270 nan 0.000 0.440 176 R N 1.832 122.399 120.500 0.112 0.000 2.692 176 R HA 0.398 4.738 4.340 0.000 0.000 0.269 176 R C -0.969 175.391 176.300 0.101 0.000 1.030 176 R CA -0.990 55.153 56.100 0.071 0.000 0.882 176 R CB 2.034 32.374 30.300 0.066 0.000 1.250 176 R HN 0.507 nan 8.270 nan 0.000 0.465 177 R N 1.374 121.917 120.500 0.071 0.000 2.320 177 R HA 0.511 4.851 4.340 0.000 0.000 0.319 177 R C -0.243 176.112 176.300 0.091 0.000 0.969 177 R CA -0.449 55.710 56.100 0.099 0.000 0.857 177 R CB 1.025 31.378 30.300 0.089 0.000 1.160 177 R HN 0.429 nan 8.270 nan 0.000 0.491 178 I N 4.692 125.327 120.570 0.107 0.000 2.331 178 I HA 0.237 4.407 4.170 0.000 0.000 0.292 178 I C 0.117 176.310 176.117 0.127 0.000 0.998 178 I CA -0.711 60.664 61.300 0.125 0.000 1.267 178 I CB 1.202 39.303 38.000 0.169 0.000 1.386 178 I HN 0.316 nan 8.210 nan 0.000 0.476 179 I N 5.588 126.232 120.570 0.124 0.000 2.342 179 I HA 0.129 4.299 4.170 0.000 0.000 0.291 179 I C 0.862 177.061 176.117 0.136 0.000 1.010 179 I CA -0.353 61.022 61.300 0.123 0.000 1.308 179 I CB 0.940 39.000 38.000 0.101 0.000 1.400 179 I HN 0.565 nan 8.210 nan 0.000 0.488 180 T N 2.521 117.163 114.554 0.146 0.000 2.930 180 T HA 0.230 4.580 4.350 0.000 0.000 0.306 180 T C 0.114 174.880 174.700 0.110 0.000 1.045 180 T CA -0.865 61.330 62.100 0.159 0.000 1.134 180 T CB 0.811 69.785 68.868 0.176 0.000 0.961 180 T HN 0.592 nan 8.240 nan 0.000 0.545 181 D N 1.795 122.256 120.400 0.101 0.000 2.447 181 D HA 0.432 5.072 4.640 0.000 0.000 0.265 181 D C 1.712 178.047 176.300 0.059 0.000 1.250 181 D CA -0.306 53.736 54.000 0.069 0.000 1.046 181 D CB -0.091 40.746 40.800 0.061 0.000 1.095 181 D HN 0.561 nan 8.370 nan 0.000 0.555 182 A N -0.603 122.242 122.820 0.042 0.000 1.927 182 A HA -0.297 4.023 4.320 0.000 0.000 0.220 182 A C 1.882 179.494 177.584 0.046 0.000 1.185 182 A CA 2.209 54.267 52.037 0.035 0.000 0.639 182 A CB -1.107 17.908 19.000 0.025 0.000 0.820 182 A HN 0.778 nan 8.150 nan 0.000 0.451 183 E N -0.763 119.468 120.200 0.052 0.000 2.494 183 E HA 0.239 4.589 4.350 0.000 0.000 0.193 183 E C 0.963 177.622 176.600 0.099 0.000 1.074 183 E CA 0.450 56.889 56.400 0.064 0.000 0.867 183 E CB -0.574 29.156 29.700 0.050 0.000 0.924 183 E HN 0.770 nan 8.360 nan 0.000 0.502 184 G N 2.011 110.873 108.800 0.103 0.000 2.198 184 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 184 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 184 G C 0.007 174.998 174.900 0.152 0.000 1.025 184 G CA 0.757 45.941 45.100 0.140 0.000 0.769 184 G HN 0.464 nan 8.290 nan 0.000 0.507 185 R N -1.152 119.419 120.500 0.118 0.000 2.873 185 R HA 0.831 5.171 4.340 0.000 0.000 0.264 185 R C -0.211 176.184 176.300 0.158 0.000 1.026 185 R CA -1.115 55.037 56.100 0.088 0.000 1.002 185 R CB 1.203 31.497 30.300 -0.011 0.000 1.174 185 R HN 0.750 nan 8.270 nan 0.000 0.488 186 Y N -1.431 118.931 120.300 0.104 0.000 2.499 186 Y HA 0.673 5.224 4.550 0.000 0.000 0.347 186 Y C -0.948 175.031 175.900 0.131 0.000 0.987 186 Y CA -1.425 56.750 58.100 0.124 0.000 1.044 186 Y CB 1.911 40.465 38.460 0.158 0.000 1.245 186 Y HN 0.367 nan 8.280 nan 0.000 0.461 187 R N 2.499 123.117 120.500 0.196 0.000 2.513 187 R HA 0.817 5.157 4.340 0.000 0.000 0.301 187 R C -1.648 174.799 176.300 0.245 0.000 0.968 187 R CA -0.986 55.198 56.100 0.140 0.000 0.872 187 R CB 1.916 32.275 30.300 0.099 0.000 1.177 187 R HN 1.026 nan 8.270 nan 0.000 0.444 188 A N 3.897 126.873 122.820 0.261 0.000 2.385 188 A HA 0.422 4.742 4.320 0.000 0.000 0.290 188 A C -0.618 177.042 177.584 0.125 0.000 1.094 188 A CA -0.718 51.453 52.037 0.224 0.000 0.729 188 A CB 1.249 20.423 19.000 0.290 0.000 1.194 188 A HN 0.459 nan 8.150 nan 0.000 0.442 189 R N 2.201 122.729 120.500 0.047 0.000 2.202 189 R HA 0.654 4.994 4.340 0.000 0.000 0.334 189 R C -0.323 175.895 176.300 -0.136 0.000 1.036 189 R CA 0.580 56.573 56.100 -0.179 0.000 0.878 189 R CB 1.002 31.253 30.300 -0.081 0.000 1.067 189 R HN 0.848 nan 8.270 nan 0.000 0.457 190 S N 3.834 119.416 115.700 -0.195 0.000 3.888 190 S HA 0.640 5.110 4.470 0.000 0.000 0.307 190 S C -1.069 173.497 174.600 -0.057 0.000 1.122 190 S CA -0.525 57.650 58.200 -0.041 0.000 1.197 190 S CB 0.524 63.802 63.200 0.130 0.000 1.533 190 S HN 0.574 nan 8.310 nan 0.000 0.696 191 I N -0.153 120.444 120.570 0.045 0.000 2.802 191 I HA 0.698 4.868 4.170 0.000 0.000 0.298 191 I C -1.047 175.050 176.117 -0.032 0.000 1.176 191 I CA -1.211 60.101 61.300 0.019 0.000 1.025 191 I CB 1.897 39.920 38.000 0.038 0.000 1.243 191 I HN 0.292 nan 8.210 nan 0.000 0.424 192 V N 6.278 126.168 119.914 -0.039 0.000 2.493 192 V HA 0.136 4.256 4.120 0.000 0.000 0.292 192 V C -1.603 174.354 176.094 -0.229 0.000 1.016 192 V CA -0.478 61.742 62.300 -0.135 0.000 1.097 192 V CB -0.105 31.729 31.823 0.019 0.000 0.947 192 V HN 0.690 nan 8.190 nan 0.000 0.479 193 P HA 0.282 nan 4.420 nan 0.000 0.276 193 P C -0.558 176.552 177.300 -0.316 0.000 1.244 193 P CA -0.424 62.464 63.100 -0.354 0.000 0.801 193 P CB 1.268 32.650 31.700 -0.529 0.000 1.006 194 S N -0.172 115.422 115.700 -0.178 0.000 2.651 194 S HA 0.610 5.080 4.470 0.000 0.000 0.291 194 S C 0.632 175.187 174.600 -0.075 0.000 1.141 194 S CA -0.517 57.615 58.200 -0.112 0.000 1.027 194 S CB 1.210 64.388 63.200 -0.038 0.000 1.043 194 S HN 0.674 nan 8.310 nan 0.000 0.530 195 G N 0.325 109.076 108.800 -0.081 0.000 2.634 195 G HA2 0.494 4.454 3.960 0.000 0.000 0.255 195 G HA3 0.494 4.454 3.960 0.000 0.000 0.255 195 G C -1.010 173.879 174.900 -0.019 0.000 1.205 195 G CA -0.181 44.838 45.100 -0.134 0.000 0.884 195 G HN 0.676 nan 8.290 nan 0.000 0.549 196 Y N -2.530 117.769 120.300 -0.002 0.000 2.625 196 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 196 Y C 0.123 176.009 175.900 -0.022 0.000 1.123 196 Y CA -1.289 56.809 58.100 -0.002 0.000 1.046 196 Y CB 0.952 39.441 38.460 0.048 0.000 1.299 196 Y HN 0.820 nan 8.280 nan 0.000 0.464 197 G N -0.286 108.603 108.800 0.149 0.000 2.600 197 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 197 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 197 G C -1.086 173.833 174.900 0.032 0.000 1.253 197 G CA -0.991 44.100 45.100 -0.014 0.000 0.974 197 G HN 0.993 nan 8.290 nan 0.000 0.483 198 C N -0.068 119.150 119.300 -0.137 0.000 2.705 198 C HA 0.241 4.701 4.460 0.000 0.000 0.365 198 C C 0.823 175.785 174.990 -0.048 0.000 1.353 198 C CA -0.463 58.500 59.018 -0.091 0.000 2.339 198 C CB 0.540 28.153 27.740 -0.212 0.000 2.576 198 C HN 0.716 nan 8.230 nan 0.000 0.716 199 D N 2.396 122.782 120.400 -0.023 0.000 2.401 199 D HA 0.030 4.670 4.640 0.000 0.000 0.254 199 D C -0.957 175.331 176.300 -0.022 0.000 1.192 199 D CA -1.095 52.896 54.000 -0.014 0.000 0.885 199 D CB 0.909 41.704 40.800 -0.008 0.000 1.147 199 D HN 0.327 nan 8.370 nan 0.000 0.478 200 P HA -0.174 nan 4.420 nan 0.000 0.221 200 P C 0.511 177.809 177.300 -0.004 0.000 1.145 200 P CA 1.147 64.237 63.100 -0.016 0.000 0.795 200 P CB 0.125 31.818 31.700 -0.012 0.000 0.775 201 Q N -0.383 119.418 119.800 0.001 0.000 2.182 201 Q HA 0.478 4.818 4.340 0.000 0.000 0.270 201 Q C 0.439 176.447 176.000 0.012 0.000 0.861 201 Q CA -0.538 55.271 55.803 0.010 0.000 1.098 201 Q CB 0.467 29.210 28.738 0.008 0.000 1.188 201 Q HN -0.056 nan 8.270 nan 0.000 0.464 202 G N 1.179 109.986 108.800 0.011 0.000 2.509 202 G HA2 0.431 4.391 3.960 0.000 0.000 0.328 202 G HA3 0.431 4.391 3.960 0.000 0.000 0.328 202 G C -2.293 172.628 174.900 0.036 0.000 1.194 202 G CA -1.747 43.359 45.100 0.010 0.000 0.967 202 G HN -0.110 nan 8.290 nan 0.000 0.488 203 P HA -0.095 nan 4.420 nan 0.000 0.215 203 P C 2.062 179.481 177.300 0.198 0.000 1.157 203 P CA 1.775 64.912 63.100 0.062 0.000 0.868 203 P CB 0.146 31.729 31.700 -0.195 0.000 0.788 204 T N -0.608 114.012 114.554 0.110 0.000 2.652 204 T HA -0.230 4.120 4.350 0.000 0.000 0.267 204 T C 1.929 176.680 174.700 0.086 0.000 1.039 204 T CA 1.749 63.928 62.100 0.131 0.000 1.153 204 T CB -0.887 68.034 68.868 0.088 0.000 0.863 204 T HN 0.115 nan 8.240 nan 0.000 0.428 205 Q N 1.397 121.209 119.800 0.021 0.000 2.124 205 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 205 Q C 2.162 178.175 176.000 0.023 0.000 0.977 205 Q CA 1.977 57.769 55.803 -0.018 0.000 0.850 205 Q CB -0.348 28.364 28.738 -0.044 0.000 0.901 205 Q HN 0.798 nan 8.270 nan 0.000 0.429 206 E N -1.230 119.011 120.200 0.069 0.000 2.153 206 E HA -0.196 4.154 4.350 0.000 0.000 0.194 206 E C 2.063 178.685 176.600 0.037 0.000 0.988 206 E CA 1.249 57.689 56.400 0.067 0.000 0.811 206 E CB -0.674 29.093 29.700 0.111 0.000 0.746 206 E HN 0.441 nan 8.360 nan 0.000 0.466 207 C N 0.657 119.992 119.300 0.058 0.000 2.489 207 C HA 0.011 4.472 4.460 0.000 0.000 0.279 207 C C 2.646 177.630 174.990 -0.010 0.000 1.266 207 C CA 0.523 59.522 59.018 -0.031 0.000 1.707 207 C CB -1.181 26.558 27.740 -0.003 0.000 2.059 207 C HN 0.572 nan 8.230 nan 0.000 0.481 208 L N 0.932 122.166 121.223 0.019 0.000 2.081 208 L HA -0.182 4.158 4.340 0.000 0.000 0.212 208 L C 2.377 179.247 176.870 -0.001 0.000 1.080 208 L CA 1.914 56.761 54.840 0.011 0.000 0.754 208 L CB -0.863 41.187 42.059 -0.015 0.000 0.893 208 L HN 0.444 nan 8.230 nan 0.000 0.433 209 D N 0.211 120.609 120.400 -0.003 0.000 2.123 209 D HA -0.166 4.474 4.640 0.000 0.000 0.196 209 D C 2.306 178.604 176.300 -0.004 0.000 0.992 209 D CA 1.243 55.243 54.000 -0.000 0.000 0.833 209 D CB -0.122 40.679 40.800 0.001 0.000 0.954 209 D HN 0.328 nan 8.370 nan 0.000 0.455 210 L N 0.342 121.555 121.223 -0.017 0.000 2.362 210 L HA -0.050 4.290 4.340 0.000 0.000 0.219 210 L C 2.107 178.967 176.870 -0.017 0.000 1.134 210 L CA 0.272 55.096 54.840 -0.026 0.000 0.807 210 L CB -0.036 41.990 42.059 -0.055 0.000 0.927 210 L HN 0.011 nan 8.230 nan 0.000 0.447 211 L N -0.889 120.330 121.223 -0.006 0.000 2.567 211 L HA 0.191 4.531 4.340 0.000 0.000 0.225 211 L C 1.516 178.397 176.870 0.018 0.000 1.119 211 L CA 0.543 55.388 54.840 0.007 0.000 0.871 211 L CB -0.222 41.848 42.059 0.019 0.000 1.036 211 L HN 0.438 nan 8.230 nan 0.000 0.459 212 G N 1.019 109.828 108.800 0.016 0.000 2.148 212 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 212 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 212 G C 0.328 175.252 174.900 0.039 0.000 0.981 212 G CA 0.003 45.120 45.100 0.027 0.000 0.670 212 G HN 0.367 nan 8.290 nan 0.000 0.528 213 R N 0.419 120.934 120.500 0.026 0.000 2.573 213 R HA 0.570 4.910 4.340 0.000 0.000 0.272 213 R C 0.772 177.071 176.300 -0.003 0.000 1.009 213 R CA -0.483 55.622 56.100 0.008 0.000 1.059 213 R CB 0.714 31.006 30.300 -0.014 0.000 1.112 213 R HN 0.643 nan 8.270 nan 0.000 0.517 214 H N -1.274 117.804 119.070 0.013 0.000 2.488 214 H HA 0.327 4.884 4.556 0.001 0.000 0.347 214 H C -0.136 175.089 175.328 -0.171 0.000 1.174 214 H CA -0.746 55.267 56.048 -0.057 0.000 1.307 214 H CB 1.557 31.308 29.762 -0.017 0.000 1.517 214 H HN 0.781 nan 8.280 nan 0.000 0.554 215 G N 1.654 110.349 108.800 -0.174 0.000 4.644 215 G HA2 0.144 4.104 3.960 0.000 0.000 0.307 215 G HA3 0.144 4.104 3.960 0.000 0.000 0.307 215 G C -0.369 174.160 174.900 -0.619 0.000 1.331 215 G CA -0.295 44.353 45.100 -0.753 0.000 1.059 215 G HN 0.517 nan 8.290 nan 0.000 0.590 216 Q N 0.408 120.199 119.800 -0.014 0.000 2.257 216 Q HA 0.688 5.028 4.340 0.000 0.000 0.262 216 Q C 0.107 176.076 176.000 -0.052 0.000 0.997 216 Q CA -0.313 55.342 55.803 -0.246 0.000 0.873 216 Q CB 1.624 29.787 28.738 -0.960 0.000 1.312 216 Q HN 0.338 nan 8.270 nan 0.000 0.450 217 R N 2.160 122.534 120.500 -0.210 0.000 2.807 217 R HA 0.573 4.913 4.340 0.000 0.000 0.276 217 R C -2.480 173.691 176.300 -0.215 0.000 0.979 217 R CA -2.063 53.925 56.100 -0.186 0.000 0.928 217 R CB 1.538 31.672 30.300 -0.277 0.000 1.191 217 R HN 0.474 nan 8.270 nan 0.000 0.471 218 P HA 0.101 nan 4.420 nan 0.000 0.276 218 P C -0.914 176.396 177.300 0.017 0.000 1.252 218 P CA -0.375 62.728 63.100 0.005 0.000 0.802 218 P CB 0.655 32.355 31.700 -0.002 0.000 1.035 219 A N 2.445 125.231 122.820 -0.057 0.000 2.520 219 A HA 0.353 4.673 4.320 0.000 0.000 0.245 219 A C 0.299 177.763 177.584 -0.199 0.000 1.072 219 A CA 0.551 52.436 52.037 -0.253 0.000 0.761 219 A CB -0.760 18.010 19.000 -0.384 0.000 1.004 219 A HN 0.764 nan 8.150 nan 0.000 0.499 220 H N -0.960 117.915 119.070 -0.324 0.000 2.933 220 H HA 0.746 5.302 4.556 0.001 0.000 0.310 220 H C -1.864 173.291 175.328 -0.289 0.000 1.351 220 H CA -1.133 54.783 56.048 -0.219 0.000 1.137 220 H CB 1.101 30.716 29.762 -0.245 0.000 1.853 220 H HN 0.484 nan 8.280 nan 0.000 0.539 221 V N 1.771 121.604 119.914 -0.136 0.000 2.623 221 V HA 0.214 4.334 4.120 0.000 0.000 0.304 221 V C -0.325 175.488 176.094 -0.469 0.000 1.054 221 V CA -0.779 61.352 62.300 -0.282 0.000 0.882 221 V CB 1.531 33.286 31.823 -0.114 0.000 1.002 221 V HN 0.716 nan 8.190 nan 0.000 0.424 222 H N 4.006 122.678 119.070 -0.663 0.000 2.582 222 H HA 0.556 5.112 4.556 -0.000 0.000 0.345 222 H C -1.232 173.361 175.328 -1.225 0.000 1.104 222 H CA 0.183 55.599 56.048 -1.054 0.000 1.390 222 H CB 1.298 29.723 29.762 -2.229 0.000 1.461 222 H HN 0.479 nan 8.280 nan 0.000 0.551 223 F N 1.722 121.404 119.950 -0.446 0.000 2.565 223 F HA 0.345 4.872 4.527 -0.001 0.000 0.313 223 F C -0.391 175.397 175.800 -0.020 0.000 1.091 223 F CA -0.625 57.228 58.000 -0.244 0.000 0.915 223 F CB 1.821 40.630 39.000 -0.320 0.000 1.208 223 F HN 0.368 nan 8.300 nan 0.000 0.453 224 F N 4.307 124.382 119.950 0.209 0.000 2.460 224 F HA 0.612 5.139 4.527 -0.001 0.000 0.341 224 F C -0.505 175.225 175.800 -0.116 0.000 1.130 224 F CA -0.823 57.213 58.000 0.061 0.000 0.962 224 F CB 1.302 40.420 39.000 0.196 0.000 1.171 224 F HN 0.158 nan 8.300 nan 0.000 0.436 225 I N 3.740 124.223 120.570 -0.145 0.000 2.466 225 I HA 0.425 4.595 4.170 0.000 0.000 0.289 225 I C -0.885 175.084 176.117 -0.246 0.000 1.026 225 I CA -0.478 60.703 61.300 -0.199 0.000 1.078 225 I CB 2.224 40.035 38.000 -0.316 0.000 1.249 225 I HN 0.476 nan 8.210 nan 0.000 0.429 226 S N 4.095 119.741 115.700 -0.089 0.000 2.537 226 S HA 0.928 5.398 4.470 0.000 0.000 0.271 226 S C -1.076 173.598 174.600 0.123 0.000 1.148 226 S CA -0.811 57.389 58.200 -0.000 0.000 0.868 226 S CB 2.501 65.720 63.200 0.032 0.000 1.115 226 S HN 0.890 nan 8.310 nan 0.000 0.461 227 A N 1.361 124.307 122.820 0.210 0.000 2.517 227 A HA 0.710 5.030 4.320 0.000 0.000 0.297 227 A C -0.995 176.858 177.584 0.448 0.000 1.050 227 A CA -0.846 51.428 52.037 0.395 0.000 0.694 227 A CB 0.431 19.642 19.000 0.353 0.000 1.277 227 A HN 0.785 nan 8.150 nan 0.000 0.400 228 F N 1.612 121.640 119.950 0.130 0.000 2.512 228 F HA 0.306 4.833 4.527 0.001 0.000 0.406 228 F C 1.693 177.500 175.800 0.012 0.000 0.990 228 F CA 1.785 59.827 58.000 0.070 0.000 1.137 228 F CB -0.485 38.550 39.000 0.059 0.000 0.960 228 F HN 1.386 nan 8.300 nan 0.000 0.533 229 G N 1.521 110.359 108.800 0.063 0.000 2.137 229 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 229 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 229 G C -0.133 174.483 174.900 -0.473 0.000 1.002 229 G CA -0.176 44.822 45.100 -0.170 0.000 0.702 229 G HN 0.804 nan 8.290 nan 0.000 0.515 230 H N -1.179 117.947 119.070 0.093 0.000 2.928 230 H HA 0.495 5.051 4.556 -0.000 0.000 0.371 230 H C 0.150 175.518 175.328 0.067 0.000 1.186 230 H CA -0.871 55.226 56.048 0.082 0.000 1.134 230 H CB 1.438 31.260 29.762 0.100 0.000 1.824 230 H HN 0.265 nan 8.280 nan 0.000 0.554 231 R N 1.298 121.914 120.500 0.193 0.000 2.298 231 R HA 0.067 4.407 4.340 0.000 0.000 0.310 231 R C -0.391 175.993 176.300 0.139 0.000 1.068 231 R CA -0.401 55.779 56.100 0.133 0.000 0.957 231 R CB 0.113 30.477 30.300 0.107 0.000 1.003 231 R HN 0.649 nan 8.270 nan 0.000 0.454 232 H N 3.735 122.816 119.070 0.019 0.000 3.001 232 H HA 0.053 4.609 4.556 -0.000 0.000 0.334 232 H C -0.830 174.507 175.328 0.016 0.000 1.034 232 H CA 0.236 56.278 56.048 -0.011 0.000 1.420 232 H CB 0.606 30.313 29.762 -0.092 0.000 1.405 232 H HN 0.278 nan 8.280 nan 0.000 0.593 233 L N 5.413 126.493 121.223 -0.239 0.000 2.385 233 L HA 0.403 4.743 4.340 0.000 0.000 0.273 233 L C -1.113 175.778 176.870 0.036 0.000 0.990 233 L CA -0.450 54.381 54.840 -0.016 0.000 0.821 233 L CB 1.999 44.077 42.059 0.032 0.000 1.279 233 L HN 0.718 nan 8.230 nan 0.000 0.412 234 T N 3.609 118.299 114.554 0.227 0.000 2.770 234 T HA 0.620 4.970 4.350 0.000 0.000 0.283 234 T C -0.187 174.660 174.700 0.246 0.000 0.988 234 T CA -0.162 62.167 62.100 0.382 0.000 0.957 234 T CB 1.475 70.631 68.868 0.481 0.000 0.930 234 T HN 0.787 nan 8.240 nan 0.000 0.443 235 T N 2.607 117.294 114.554 0.222 0.000 2.711 235 T HA 0.541 4.891 4.350 0.000 0.000 0.302 235 T C -1.874 172.924 174.700 0.163 0.000 1.373 235 T CA -0.599 61.608 62.100 0.179 0.000 1.000 235 T CB 1.764 70.755 68.868 0.206 0.000 1.483 235 T HN 0.565 nan 8.240 nan 0.000 0.499 236 Q N 0.500 120.359 119.800 0.099 0.000 2.495 236 Q HA 0.652 4.992 4.340 0.000 0.000 0.287 236 Q C -1.196 174.794 176.000 -0.017 0.000 1.078 236 Q CA -0.888 54.937 55.803 0.036 0.000 0.793 236 Q CB 2.803 31.459 28.738 -0.138 0.000 1.459 236 Q HN 0.563 nan 8.270 nan 0.000 0.422 237 I N 1.948 122.522 120.570 0.007 0.000 2.389 237 I HA 0.327 4.497 4.170 0.000 0.000 0.288 237 I C -0.754 175.366 176.117 0.005 0.000 0.999 237 I CA -0.754 60.426 61.300 -0.200 0.000 1.129 237 I CB 1.308 39.184 38.000 -0.207 0.000 1.288 237 I HN 0.404 nan 8.210 nan 0.000 0.444 238 N N 5.770 124.441 118.700 -0.048 0.000 2.430 238 N HA 0.373 5.114 4.740 0.000 0.000 0.292 238 N C -0.755 174.823 175.510 0.112 0.000 1.051 238 N CA -0.461 52.626 53.050 0.061 0.000 0.917 238 N CB 1.495 39.912 38.487 -0.117 0.000 1.164 238 N HN 0.220 nan 8.380 nan 0.000 0.484 239 F N 1.230 121.129 119.950 -0.084 0.000 2.484 239 F HA 0.200 4.727 4.527 -0.000 0.000 0.360 239 F C 1.302 177.085 175.800 -0.029 0.000 1.101 239 F CA -1.036 56.934 58.000 -0.050 0.000 1.251 239 F CB 0.128 39.104 39.000 -0.041 0.000 1.132 239 F HN 0.371 nan 8.300 nan 0.000 0.570 240 A N 2.121 124.951 122.820 0.015 0.000 2.425 240 A HA 0.486 4.806 4.320 0.000 0.000 0.249 240 A C 1.174 178.823 177.584 0.109 0.000 1.084 240 A CA 0.388 52.456 52.037 0.052 0.000 0.781 240 A CB -0.375 18.640 19.000 0.025 0.000 1.019 240 A HN 1.556 nan 8.150 nan 0.000 0.490 241 G N 1.030 109.889 108.800 0.099 0.000 2.195 241 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 241 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 241 G C 0.168 175.114 174.900 0.077 0.000 0.984 241 G CA 0.300 45.456 45.100 0.094 0.000 0.633 241 G HN 0.994 nan 8.290 nan 0.000 0.525 242 D N 0.754 121.203 120.400 0.083 0.000 2.424 242 D HA 0.165 4.805 4.640 0.000 0.000 0.244 242 D C 1.578 177.887 176.300 0.016 0.000 1.134 242 D CA 0.106 54.146 54.000 0.067 0.000 0.881 242 D CB 0.532 41.381 40.800 0.083 0.000 1.191 242 D HN 0.267 nan 8.370 nan 0.000 0.445 243 K N 2.648 123.023 120.400 -0.042 0.000 2.089 243 K HA -0.236 4.084 4.320 0.000 0.000 0.210 243 K C 1.109 177.492 176.600 -0.363 0.000 1.048 243 K CA 1.608 57.752 56.287 -0.237 0.000 0.926 243 K CB -0.050 32.203 32.500 -0.411 0.000 0.714 243 K HN 0.578 nan 8.250 nan 0.000 0.448 244 Y N 0.316 120.596 120.300 -0.032 0.000 2.466 244 Y HA 0.078 4.628 4.550 -0.000 0.000 0.272 244 Y C 1.641 177.502 175.900 -0.065 0.000 1.169 244 Y CA -0.232 57.847 58.100 -0.034 0.000 1.285 244 Y CB 0.012 38.438 38.460 -0.056 0.000 1.078 244 Y HN 0.035 nan 8.280 nan 0.000 0.523 245 L N -0.998 120.219 121.223 -0.009 0.000 2.058 245 L HA -0.289 4.051 4.340 0.000 0.000 0.226 245 L C 0.406 176.995 176.870 -0.470 0.000 1.089 245 L CA 2.159 56.847 54.840 -0.252 0.000 0.799 245 L CB -0.167 41.750 42.059 -0.236 0.000 0.900 245 L HN 0.481 nan 8.230 nan 0.000 0.442 246 W N -1.317 120.009 121.300 0.045 0.000 2.159 246 W HA 0.212 4.871 4.660 -0.001 0.000 0.375 246 W C 0.161 176.717 176.519 0.062 0.000 0.794 246 W CA -0.503 56.867 57.345 0.042 0.000 2.716 246 W CB 0.395 29.874 29.460 0.032 0.000 1.583 246 W HN 0.025 nan 8.180 nan 0.000 0.702 247 D N -0.115 120.410 120.400 0.208 0.000 2.848 247 D HA -0.053 4.587 4.640 0.000 0.000 0.303 247 D C -0.589 175.865 176.300 0.257 0.000 1.665 247 D CA -0.115 54.036 54.000 0.252 0.000 0.807 247 D CB -0.164 40.809 40.800 0.288 0.000 1.288 247 D HN -0.127 nan 8.370 nan 0.000 0.441 248 D N 0.056 120.481 120.400 0.042 0.000 2.450 248 D HA -0.057 4.583 4.640 0.000 0.000 0.247 248 D C 1.310 177.390 176.300 -0.366 0.000 1.162 248 D CA -0.154 53.789 54.000 -0.095 0.000 0.879 248 D CB 0.274 40.942 40.800 -0.221 0.000 1.163 248 D HN 0.244 nan 8.370 nan 0.000 0.472 249 F N 2.854 122.584 119.950 -0.366 0.000 2.546 249 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 249 F C 1.224 176.718 175.800 -0.511 0.000 1.120 249 F CA 0.628 58.295 58.000 -0.555 0.000 1.456 249 F CB -0.047 38.703 39.000 -0.417 0.000 1.088 249 F HN 0.272 nan 8.300 nan 0.000 0.572 250 A N -1.195 120.922 122.820 -1.172 0.000 2.470 250 A HA 0.269 4.589 4.320 0.000 0.000 0.251 250 A C 0.061 177.470 177.584 -0.292 0.000 1.245 250 A CA -0.370 51.192 52.037 -0.793 0.000 0.932 250 A CB -1.188 17.329 19.000 -0.804 0.000 1.037 250 A HN 0.458 nan 8.150 nan 0.000 0.522 251 Y N -2.225 117.895 120.300 -0.300 0.000 3.152 251 Y HA -0.359 4.193 4.550 0.003 0.000 0.212 251 Y C 1.602 177.252 175.900 -0.417 0.000 1.198 251 Y CA 0.333 58.248 58.100 -0.308 0.000 1.220 251 Y CB -2.192 36.076 38.460 -0.320 0.000 1.326 251 Y HN 0.421 nan 8.280 nan 0.000 0.562 252 A N -0.744 121.940 122.820 -0.227 0.000 1.984 252 A HA 0.045 4.365 4.320 0.000 0.000 0.214 252 A C 1.412 178.889 177.584 -0.179 0.000 1.173 252 A CA 0.656 52.585 52.037 -0.179 0.000 0.673 252 A CB -0.382 18.507 19.000 -0.184 0.000 0.830 252 A HN 0.574 nan 8.150 nan 0.000 0.453 253 T N 0.264 114.668 114.554 -0.250 0.000 2.871 253 T HA 0.373 4.723 4.350 0.000 0.000 0.296 253 T C 0.019 174.604 174.700 -0.191 0.000 0.998 253 T CA -0.003 61.893 62.100 -0.340 0.000 1.162 253 T CB 0.321 68.805 68.868 -0.639 0.000 0.947 253 T HN 0.410 nan 8.240 nan 0.000 0.536 254 R N 1.967 122.409 120.500 -0.098 0.000 2.837 254 R HA 0.350 4.690 4.340 0.000 0.000 0.271 254 R C -0.792 175.656 176.300 0.246 0.000 0.993 254 R CA -1.068 55.122 56.100 0.150 0.000 0.931 254 R CB 1.481 31.866 30.300 0.141 0.000 1.206 254 R HN 0.681 nan 8.270 nan 0.000 0.474 255 D N 0.228 120.854 120.400 0.377 0.000 2.424 255 D HA 0.118 4.758 4.640 0.000 0.000 0.244 255 D C 1.119 177.539 176.300 0.200 0.000 1.134 255 D CA 1.672 55.871 54.000 0.332 0.000 0.881 255 D CB 1.156 42.092 40.800 0.228 0.000 1.191 255 D HN 0.810 nan 8.370 nan 0.000 0.445 256 G N 2.199 111.108 108.800 0.181 0.000 2.176 256 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 256 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 256 G C 0.774 175.805 174.900 0.220 0.000 0.979 256 G CA -0.021 45.164 45.100 0.143 0.000 0.641 256 G HN 0.519 nan 8.290 nan 0.000 0.530 257 L N 0.481 121.810 121.223 0.177 0.000 2.906 257 L HA 0.456 4.796 4.340 0.000 0.000 0.255 257 L C 0.719 177.593 176.870 0.005 0.000 1.166 257 L CA -0.137 54.765 54.840 0.103 0.000 0.977 257 L CB 0.345 42.415 42.059 0.019 0.000 1.313 257 L HN 0.188 nan 8.230 nan 0.000 0.549 258 I N 0.611 121.233 120.570 0.086 0.000 2.315 258 I HA 0.256 4.426 4.170 0.000 0.000 0.291 258 I C 0.818 176.969 176.117 0.057 0.000 1.006 258 I CA -0.275 61.036 61.300 0.019 0.000 1.265 258 I CB 1.405 39.436 38.000 0.052 0.000 1.387 258 I HN -0.018 nan 8.210 nan 0.000 0.475 259 G N 4.265 113.013 108.800 -0.088 0.000 2.395 259 G HA2 0.306 4.266 3.960 0.000 0.000 0.283 259 G HA3 0.306 4.266 3.960 0.000 0.000 0.283 259 G C -0.513 174.288 174.900 -0.164 0.000 1.178 259 G CA -0.197 44.827 45.100 -0.127 0.000 0.837 259 G HN 0.582 nan 8.290 nan 0.000 0.518 260 E N 1.191 121.328 120.200 -0.105 0.000 2.081 260 E HA 0.363 4.713 4.350 0.000 0.000 0.276 260 E C -0.669 175.838 176.600 -0.155 0.000 0.950 260 E CA -0.678 55.666 56.400 -0.093 0.000 0.776 260 E CB 1.120 30.794 29.700 -0.044 0.000 1.094 260 E HN 0.314 nan 8.360 nan 0.000 0.402 261 L N 4.794 125.904 121.223 -0.188 0.000 2.312 261 L HA 0.494 4.835 4.340 0.000 0.000 0.281 261 L C -0.680 176.057 176.870 -0.222 0.000 1.070 261 L CA -0.003 54.677 54.840 -0.266 0.000 0.805 261 L CB 0.696 42.574 42.059 -0.303 0.000 1.174 261 L HN 0.510 nan 8.230 nan 0.000 0.434 262 R N 4.971 125.294 120.500 -0.295 0.000 2.480 262 R HA 0.437 4.777 4.340 0.000 0.000 0.306 262 R C -1.446 174.631 176.300 -0.370 0.000 0.958 262 R CA -0.511 55.467 56.100 -0.203 0.000 0.861 262 R CB 1.228 31.467 30.300 -0.102 0.000 1.171 262 R HN 0.409 nan 8.270 nan 0.000 0.445 263 F N 1.704 121.602 119.950 -0.087 0.000 2.410 263 F HA 0.293 4.820 4.527 -0.000 0.000 0.349 263 F C 0.390 176.033 175.800 -0.262 0.000 1.117 263 F CA -0.770 57.133 58.000 -0.162 0.000 1.104 263 F CB 1.610 40.551 39.000 -0.099 0.000 1.122 263 F HN 0.079 nan 8.300 nan 0.000 0.483 264 V N 3.787 123.467 119.914 -0.389 0.000 2.347 264 V HA 0.283 4.403 4.120 0.000 0.000 0.280 264 V C -0.337 175.562 176.094 -0.325 0.000 1.021 264 V CA -0.827 61.190 62.300 -0.472 0.000 0.847 264 V CB 1.272 32.545 31.823 -0.917 0.000 0.990 264 V HN 0.684 nan 8.190 nan 0.000 0.444 265 E N 3.757 123.890 120.200 -0.112 0.000 2.151 265 E HA 0.566 4.916 4.350 0.000 0.000 0.275 265 E C -1.187 175.419 176.600 0.009 0.000 0.936 265 E CA -0.470 55.911 56.400 -0.031 0.000 0.777 265 E CB 2.079 31.771 29.700 -0.013 0.000 1.108 265 E HN 0.674 nan 8.360 nan 0.000 0.401 266 D N 2.289 122.719 120.400 0.050 0.000 2.362 266 D HA 0.134 4.774 4.640 0.000 0.000 0.228 266 D C 0.442 176.788 176.300 0.077 0.000 1.326 266 D CA -0.189 53.849 54.000 0.063 0.000 0.927 266 D CB 0.559 41.406 40.800 0.079 0.000 1.501 266 D HN 0.398 nan 8.370 nan 0.000 0.519 267 A N 3.115 125.969 122.820 0.056 0.000 1.969 267 A HA -0.016 4.304 4.320 0.000 0.000 0.223 267 A C 1.486 179.109 177.584 0.064 0.000 1.218 267 A CA 2.055 54.125 52.037 0.055 0.000 0.667 267 A CB -0.324 18.699 19.000 0.039 0.000 0.826 267 A HN 0.985 nan 8.150 nan 0.000 0.472 268 A N -1.286 121.570 122.820 0.060 0.000 3.056 268 A HA 0.652 4.972 4.320 0.000 0.000 0.328 268 A C 0.666 178.292 177.584 0.070 0.000 1.233 268 A CA 0.427 52.499 52.037 0.058 0.000 0.965 268 A CB -0.267 18.758 19.000 0.042 0.000 1.123 268 A HN 1.204 nan 8.150 nan 0.000 0.502 269 A N 0.777 123.656 122.820 0.098 0.000 2.416 269 A HA 0.481 4.801 4.320 0.000 0.000 0.252 269 A C 1.798 179.422 177.584 0.067 0.000 1.353 269 A CA 0.769 52.874 52.037 0.114 0.000 0.996 269 A CB -0.742 18.382 19.000 0.207 0.000 0.961 269 A HN 1.269 nan 8.150 nan 0.000 0.523 270 A N 0.818 123.668 122.820 0.050 0.000 1.852 270 A HA -0.124 4.196 4.320 0.000 0.000 0.217 270 A C 1.548 179.143 177.584 0.018 0.000 1.215 270 A CA 1.201 53.258 52.037 0.032 0.000 0.641 270 A CB -0.238 18.779 19.000 0.029 0.000 0.838 270 A HN 0.610 nan 8.150 nan 0.000 0.450 271 R N -1.682 118.828 120.500 0.016 0.000 2.596 271 R HA 0.467 4.807 4.340 0.000 0.000 0.267 271 R C -0.200 176.100 176.300 0.001 0.000 1.026 271 R CA -0.091 56.012 56.100 0.005 0.000 1.087 271 R CB 0.705 31.009 30.300 0.007 0.000 1.132 271 R HN 0.503 nan 8.270 nan 0.000 0.531 272 D N -0.307 120.085 120.400 -0.013 0.000 1.827 272 D HA -0.142 4.498 4.640 0.000 0.000 0.210 272 D C 0.283 176.549 176.300 -0.056 0.000 1.216 272 D CA 1.159 55.146 54.000 -0.021 0.000 1.334 272 D CB -0.226 40.574 40.800 -0.001 0.000 1.400 272 D HN 0.619 nan 8.370 nan 0.000 0.649 273 R N -0.190 120.257 120.500 -0.088 0.000 2.486 273 R HA 0.365 4.705 4.340 0.000 0.000 0.388 273 R C 0.673 176.840 176.300 -0.221 0.000 0.810 273 R CA 0.417 56.406 56.100 -0.184 0.000 1.057 273 R CB 1.272 31.405 30.300 -0.278 0.000 1.670 273 R HN 0.132 nan 8.270 nan 0.000 0.551 274 G N 1.397 110.130 108.800 -0.112 0.000 2.295 274 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 274 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 274 G C 0.088 174.961 174.900 -0.045 0.000 1.055 274 G CA 0.732 45.795 45.100 -0.062 0.000 0.922 274 G HN 0.148 nan 8.290 nan 0.000 0.503 275 V N -1.732 118.148 119.914 -0.058 0.000 5.412 275 V HA 0.800 4.920 4.120 0.000 0.000 0.289 275 V C 0.984 177.099 176.094 0.036 0.000 1.523 275 V CA 0.547 62.836 62.300 -0.018 0.000 0.771 275 V CB 1.501 33.244 31.823 -0.134 0.000 1.379 275 V HN 0.429 nan 8.190 nan 0.000 0.431 276 Q N -1.376 118.470 119.800 0.078 0.000 2.121 276 Q HA 0.334 4.674 4.340 0.000 0.000 0.158 276 Q C 0.095 176.156 176.000 0.101 0.000 0.676 276 Q CA 0.830 56.680 55.803 0.079 0.000 0.886 276 Q CB 1.416 30.194 28.738 0.067 0.000 1.157 276 Q HN 1.050 nan 8.270 nan 0.000 0.333 277 G N -0.238 108.644 108.800 0.136 0.000 2.601 277 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 277 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 277 G C -0.770 174.217 174.900 0.145 0.000 1.456 277 G CA 0.189 45.367 45.100 0.129 0.000 0.804 277 G HN 0.204 nan 8.290 nan 0.000 0.499 278 E N -1.421 118.845 120.200 0.109 0.000 3.616 278 E HA -0.338 4.012 4.350 0.000 0.000 0.275 278 E C 0.658 177.317 176.600 0.097 0.000 0.689 278 E CA 2.143 58.596 56.400 0.088 0.000 0.942 278 E CB -0.268 29.473 29.700 0.068 0.000 1.505 278 E HN 0.764 nan 8.360 nan 0.000 0.443 279 R N -1.040 119.557 120.500 0.161 0.000 4.562 279 R HA 0.284 4.624 4.340 0.000 0.000 0.256 279 R C -1.976 174.510 176.300 0.309 0.000 0.950 279 R CA 0.046 56.237 56.100 0.152 0.000 1.135 279 R CB 0.180 30.548 30.300 0.113 0.000 1.264 279 R HN 0.099 nan 8.270 nan 0.000 0.624 280 F N 0.690 120.782 119.950 0.236 0.000 2.770 280 F HA 0.857 5.384 4.527 -0.000 0.000 0.313 280 F C -1.689 174.214 175.800 0.172 0.000 1.154 280 F CA -0.410 57.725 58.000 0.225 0.000 0.923 280 F CB 0.972 40.136 39.000 0.274 0.000 1.301 280 F HN 0.635 nan 8.300 nan 0.000 0.449 281 A N 0.877 123.894 122.820 0.329 0.000 2.311 281 A HA 0.826 5.146 4.320 0.000 0.000 0.334 281 A C -1.079 176.659 177.584 0.256 0.000 1.139 281 A CA -0.641 51.348 52.037 -0.079 0.000 0.830 281 A CB 1.169 20.027 19.000 -0.237 0.000 1.234 281 A HN 0.807 nan 8.150 nan 0.000 0.483 282 E N -0.138 120.079 120.200 0.028 0.000 2.275 282 E HA 0.517 4.867 4.350 0.000 0.000 0.270 282 E C -2.011 174.582 176.600 -0.011 0.000 0.882 282 E CA -0.635 55.857 56.400 0.153 0.000 0.758 282 E CB 2.409 32.218 29.700 0.181 0.000 1.195 282 E HN 0.421 nan 8.360 nan 0.000 0.419 283 L N 1.985 123.225 121.223 0.030 0.000 2.493 283 L HA 0.480 4.820 4.340 0.000 0.000 0.265 283 L C -1.484 175.400 176.870 0.022 0.000 0.954 283 L CA -0.326 54.491 54.840 -0.038 0.000 0.844 283 L CB 2.093 44.076 42.059 -0.127 0.000 1.302 283 L HN 0.545 nan 8.230 nan 0.000 0.405 284 S N 3.788 119.486 115.700 -0.004 0.000 2.502 284 S HA 0.862 5.332 4.470 0.000 0.000 0.304 284 S C -0.940 173.667 174.600 0.012 0.000 1.097 284 S CA -0.528 57.663 58.200 -0.015 0.000 1.045 284 S CB 1.360 64.517 63.200 -0.072 0.000 1.019 284 S HN 0.610 nan 8.310 nan 0.000 0.481 285 F N 1.562 121.401 119.950 -0.186 0.000 2.604 285 F HA 0.445 4.972 4.527 -0.000 0.000 0.316 285 F C -1.676 173.859 175.800 -0.442 0.000 1.136 285 F CA -0.475 57.328 58.000 -0.328 0.000 0.989 285 F CB 1.617 40.402 39.000 -0.358 0.000 1.258 285 F HN 0.654 nan 8.300 nan 0.000 0.451 286 D N 4.748 124.693 120.400 -0.758 0.000 2.252 286 D HA 0.387 5.027 4.640 0.000 0.000 0.245 286 D C -1.161 174.679 176.300 -0.767 0.000 1.009 286 D CA -0.011 53.612 54.000 -0.629 0.000 0.870 286 D CB 2.158 42.499 40.800 -0.766 0.000 1.251 286 D HN 0.182 nan 8.370 nan 0.000 0.460 287 F N 0.510 120.370 119.950 -0.151 0.000 2.469 287 F HA 0.406 4.932 4.527 -0.001 0.000 0.332 287 F C 0.756 176.520 175.800 -0.060 0.000 1.103 287 F CA -0.967 56.998 58.000 -0.059 0.000 0.979 287 F CB 1.707 40.680 39.000 -0.046 0.000 1.137 287 F HN -0.053 nan 8.300 nan 0.000 0.463 288 R N 4.109 124.702 120.500 0.154 0.000 2.393 288 R HA 0.669 5.009 4.340 0.000 0.000 0.315 288 R C -1.378 175.010 176.300 0.146 0.000 0.952 288 R CA -0.402 55.803 56.100 0.175 0.000 0.842 288 R CB 0.826 31.219 30.300 0.155 0.000 1.163 288 R HN 0.782 nan 8.270 nan 0.000 0.450 289 L N 2.499 123.788 121.223 0.110 0.000 2.416 289 L HA 0.458 4.798 4.340 0.000 0.000 0.263 289 L C 0.199 177.129 176.870 0.100 0.000 1.065 289 L CA -1.036 53.856 54.840 0.086 0.000 0.798 289 L CB 1.474 43.556 42.059 0.037 0.000 1.267 289 L HN 0.546 nan 8.230 nan 0.000 0.467 290 Q N -0.502 119.380 119.800 0.137 0.000 2.301 290 Q HA 0.407 4.747 4.340 0.000 0.000 0.267 290 Q C -0.178 175.967 176.000 0.242 0.000 1.035 290 Q CA -0.794 55.100 55.803 0.152 0.000 0.856 290 Q CB 1.909 30.713 28.738 0.110 0.000 1.337 290 Q HN 0.757 nan 8.270 nan 0.000 0.450 291 G N 0.449 109.369 108.800 0.200 0.000 2.340 291 G HA2 0.353 4.313 3.960 0.000 0.000 0.245 291 G HA3 0.353 4.313 3.960 0.000 0.000 0.245 291 G C -0.346 174.600 174.900 0.078 0.000 1.294 291 G CA -0.160 45.034 45.100 0.156 0.000 0.896 291 G HN 0.595 nan 8.290 nan 0.000 0.522 292 A N 2.376 125.204 122.820 0.013 0.000 2.322 292 A HA 0.574 4.894 4.320 0.000 0.000 0.269 292 A C 0.606 178.183 177.584 -0.011 0.000 1.094 292 A CA -0.411 51.630 52.037 0.006 0.000 0.807 292 A CB 0.691 19.682 19.000 -0.015 0.000 1.047 292 A HN 0.705 nan 8.150 nan 0.000 0.487 293 Q N 0.278 120.076 119.800 -0.003 0.000 2.106 293 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 293 Q C -0.889 175.106 176.000 -0.010 0.000 0.853 293 Q CA 0.225 56.024 55.803 -0.006 0.000 1.118 293 Q CB 0.565 29.303 28.738 0.001 0.000 1.240 293 Q HN 0.959 nan 8.270 nan 0.000 0.445 294 S N -2.041 113.650 115.700 -0.014 0.000 2.735 294 S HA 0.144 4.614 4.470 0.000 0.000 0.279 294 S C -2.692 171.896 174.600 -0.020 0.000 0.989 294 S CA -0.914 57.277 58.200 -0.016 0.000 0.883 294 S CB 0.518 63.709 63.200 -0.014 0.000 1.117 294 S HN -0.073 nan 8.310 nan 0.000 0.458 295 P HA -0.014 nan 4.420 nan 0.000 0.221 295 P C 0.669 177.948 177.300 -0.036 0.000 1.150 295 P CA 1.204 64.285 63.100 -0.031 0.000 0.800 295 P CB -0.211 31.472 31.700 -0.029 0.000 0.787 296 D N 0.936 121.317 120.400 -0.031 0.000 2.158 296 D HA -0.182 4.458 4.640 0.000 0.000 0.197 296 D C 2.123 178.394 176.300 -0.050 0.000 0.995 296 D CA 1.682 55.657 54.000 -0.042 0.000 0.846 296 D CB -0.578 40.200 40.800 -0.036 0.000 0.941 296 D HN 0.144 nan 8.370 nan 0.000 0.456 297 A N 1.034 123.839 122.820 -0.026 0.000 1.869 297 A HA -0.210 4.110 4.320 0.000 0.000 0.218 297 A C 1.450 179.043 177.584 0.014 0.000 1.203 297 A CA 1.356 53.392 52.037 -0.001 0.000 0.638 297 A CB -0.320 18.688 19.000 0.012 0.000 0.831 297 A HN 0.145 nan 8.150 nan 0.000 0.450 298 E N -0.485 119.716 120.200 0.002 0.000 2.081 298 E HA 0.529 4.879 4.350 0.000 0.000 0.276 298 E C -0.394 176.155 176.600 -0.085 0.000 0.950 298 E CA 0.332 56.745 56.400 0.021 0.000 0.776 298 E CB 0.915 30.627 29.700 0.021 0.000 1.094 298 E HN 0.442 nan 8.360 nan 0.000 0.402 299 A N 5.015 127.701 122.820 -0.223 0.000 2.487 299 A HA 0.148 4.468 4.320 0.000 0.000 0.192 299 A C 0.300 177.628 177.584 -0.426 0.000 1.709 299 A CA -0.150 51.735 52.037 -0.255 0.000 1.105 299 A CB 0.130 19.044 19.000 -0.145 0.000 1.081 299 A HN 0.690 nan 8.150 nan 0.000 0.445 300 R N 0.336 120.322 120.500 -0.855 0.000 1.466 300 R HA -0.128 4.212 4.340 0.000 0.000 0.485 300 R C 0.453 176.479 176.300 -0.457 0.000 1.341 300 R CA 0.787 56.365 56.100 -0.870 0.000 1.448 300 R CB -0.556 29.327 30.300 -0.695 0.000 3.640 300 R HN 1.260 nan 8.270 nan 0.000 0.528 301 S N 1.404 116.889 115.700 -0.358 0.000 2.596 301 S HA 0.124 4.594 4.470 0.000 0.000 0.260 301 S C 0.851 175.332 174.600 -0.200 0.000 1.336 301 S CA -0.475 57.548 58.200 -0.295 0.000 0.993 301 S CB 0.613 63.717 63.200 -0.161 0.000 0.923 301 S HN 0.670 nan 8.310 nan 0.000 0.567 302 H N -0.249 118.775 119.070 -0.076 0.000 2.536 302 H HA 0.246 4.802 4.556 -0.000 0.000 0.276 302 H C 0.913 176.224 175.328 -0.028 0.000 1.019 302 H CA -0.020 55.996 56.048 -0.055 0.000 1.159 302 H CB -0.596 29.145 29.762 -0.034 0.000 1.373 302 H HN 0.576 nan 8.280 nan 0.000 0.584 303 R N 2.566 123.095 120.500 0.048 0.000 2.523 303 R HA -0.018 4.322 4.340 0.000 0.000 0.281 303 R C -2.537 173.800 176.300 0.061 0.000 0.969 303 R CA -0.922 55.208 56.100 0.051 0.000 1.093 303 R CB 0.155 30.479 30.300 0.040 0.000 0.917 303 R HN 0.001 nan 8.270 nan 0.000 0.408 304 P HA 0.099 nan 4.420 nan 0.000 0.271 304 P C -1.082 176.254 177.300 0.060 0.000 1.216 304 P CA 0.202 63.333 63.100 0.051 0.000 0.771 304 P CB 0.807 32.532 31.700 0.041 0.000 0.864 305 R N 1.702 122.237 120.500 0.058 0.000 2.707 305 R HA 0.663 5.003 4.340 0.000 0.000 0.272 305 R C -0.805 175.489 176.300 -0.010 0.000 1.011 305 R CA -1.166 54.976 56.100 0.070 0.000 0.893 305 R CB 1.730 32.144 30.300 0.189 0.000 1.233 305 R HN 0.417 nan 8.270 nan 0.000 0.464 306 A N 2.166 124.937 122.820 -0.081 0.000 2.573 306 A HA 0.139 4.459 4.320 0.000 0.000 0.250 306 A C 0.574 177.961 177.584 -0.329 0.000 1.049 306 A CA 0.324 52.200 52.037 -0.268 0.000 0.767 306 A CB -0.250 18.398 19.000 -0.587 0.000 0.965 306 A HN 0.754 nan 8.150 nan 0.000 0.514 307 L N 0.077 121.161 121.223 -0.232 0.000 4.884 307 L HA -0.311 4.029 4.340 0.000 0.000 0.430 307 L C 2.039 178.862 176.870 -0.079 0.000 1.087 307 L CA 2.212 56.953 54.840 -0.164 0.000 1.033 307 L CB -2.256 39.660 42.059 -0.239 0.000 2.030 307 L HN 0.987 nan 8.230 nan 0.000 0.762 308 Q N 0.107 119.882 119.800 -0.043 0.000 2.472 308 Q HA 0.001 4.341 4.340 0.000 0.000 0.208 308 Q C 0.525 176.520 176.000 -0.008 0.000 0.958 308 Q CA 0.744 56.547 55.803 -0.001 0.000 0.932 308 Q CB -0.241 28.520 28.738 0.039 0.000 1.007 308 Q HN 0.623 nan 8.270 nan 0.000 0.508 309 E N 0.605 120.794 120.200 -0.018 0.000 2.257 309 E HA -0.228 4.122 4.350 0.000 0.000 0.224 309 E C 0.176 176.768 176.600 -0.014 0.000 1.286 309 E CA 0.311 56.702 56.400 -0.015 0.000 0.716 309 E CB -1.456 28.236 29.700 -0.014 0.000 1.159 309 E HN 0.640 nan 8.360 nan 0.000 0.367 310 G N 0.000 108.792 108.800 -0.013 0.000 5.446 310 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 310 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 310 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925