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 3i7a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNEHQLLVGL LKKLKDDALI LPTLPEVAXR VQEVVGRPDS SLKQVAEIIG DATA SEQUENCE QDAAISARII KVANSALYSR GVPAENINSA VTRIGLTQIK SIATSVAXEQ DATA SEQUENCE LFISTNEXVW EVXDEVWRTS IDVTAAACSL LQIYNKKHPG SGLNYDTLTL DATA SEQUENCE AGLVHNIGAL PVLTEAEAHP EXFTTIEHLR SLVRKXQGPI GRAVLKSWDF DATA SEQUENCE APEVXEVVER WADLPYLGDH VSYLDFIRAA AFYTGELRAG NELEQRLDVF DATA SEQUENCE VKRGLPVSPE DLGSDAFLDS YHSIKASYE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 N N 1.416 120.103 118.700 -0.022 0.000 2.188 3 N HA -0.018 4.720 4.740 -0.004 0.000 0.184 3 N C 1.360 176.818 175.510 -0.088 0.000 1.018 3 N CA 1.964 54.986 53.050 -0.047 0.000 0.858 3 N CB -0.065 38.387 38.487 -0.058 0.000 0.989 3 N HN 0.283 nan 8.380 nan 0.000 0.426 4 E N -0.750 119.365 120.200 -0.140 0.000 2.150 4 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 4 E C 1.609 178.159 176.600 -0.083 0.000 0.985 4 E CA 0.835 57.128 56.400 -0.178 0.000 0.814 4 E CB -0.535 29.013 29.700 -0.253 0.000 0.752 4 E HN 0.597 nan 8.360 nan 0.000 0.466 5 H N 0.432 119.442 119.070 -0.100 0.000 2.357 5 H HA -0.030 4.524 4.556 -0.004 0.000 0.301 5 H C 1.779 177.069 175.328 -0.065 0.000 1.082 5 H CA 1.662 57.667 56.048 -0.072 0.000 1.342 5 H CB 0.241 29.968 29.762 -0.058 0.000 1.389 5 H HN -0.040 nan 8.280 nan 0.000 0.511 6 Q N 0.292 120.045 119.800 -0.080 0.000 2.167 6 Q HA -0.078 4.259 4.340 -0.004 0.000 0.202 6 Q C 2.633 178.543 176.000 -0.150 0.000 0.970 6 Q CA 1.047 56.781 55.803 -0.115 0.000 0.855 6 Q CB -0.186 28.536 28.738 -0.027 0.000 0.911 6 Q HN 0.545 nan 8.270 nan 0.000 0.438 7 L N -0.082 121.062 121.223 -0.131 0.000 2.056 7 L HA -0.154 4.184 4.340 -0.004 0.000 0.207 7 L C 2.414 179.202 176.870 -0.137 0.000 1.078 7 L CA 0.607 55.376 54.840 -0.118 0.000 0.749 7 L CB -0.471 41.527 42.059 -0.102 0.000 0.901 7 L HN 0.186 nan 8.230 nan 0.000 0.433 8 L N -0.600 120.519 121.223 -0.174 0.000 2.046 8 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 8 L C 2.451 179.200 176.870 -0.202 0.000 1.077 8 L CA 1.240 55.975 54.840 -0.176 0.000 0.747 8 L CB -0.110 41.840 42.059 -0.181 0.000 0.896 8 L HN -0.074 nan 8.230 nan 0.000 0.432 9 V N -0.027 119.713 119.914 -0.291 0.000 2.343 9 V HA -0.227 3.891 4.120 -0.004 0.000 0.247 9 V C 2.559 178.567 176.094 -0.144 0.000 1.051 9 V CA 1.903 64.060 62.300 -0.238 0.000 1.036 9 V CB -1.252 30.405 31.823 -0.277 0.000 0.654 9 V HN 0.672 nan 8.190 nan 0.000 0.451 10 G N -0.603 108.118 108.800 -0.133 0.000 2.402 10 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 10 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 10 G C 1.547 176.391 174.900 -0.094 0.000 1.162 10 G CA 0.914 45.951 45.100 -0.104 0.000 0.777 10 G HN 0.400 nan 8.290 nan 0.000 0.539 11 L N 0.138 121.305 121.223 -0.093 0.000 2.042 11 L HA 0.036 4.373 4.340 -0.004 0.000 0.210 11 L C 2.581 179.409 176.870 -0.070 0.000 1.076 11 L CA 1.330 56.125 54.840 -0.075 0.000 0.749 11 L CB -0.608 41.410 42.059 -0.067 0.000 0.893 11 L HN 0.213 nan 8.230 nan 0.000 0.432 12 L N -0.317 120.859 121.223 -0.080 0.000 2.083 12 L HA -0.230 4.107 4.340 -0.004 0.000 0.209 12 L C 2.538 179.372 176.870 -0.061 0.000 1.083 12 L CA 1.946 56.744 54.840 -0.070 0.000 0.752 12 L CB -0.796 41.216 42.059 -0.079 0.000 0.899 12 L HN 0.344 nan 8.230 nan 0.000 0.433 13 K N -0.573 119.789 120.400 -0.064 0.000 2.057 13 K HA -0.203 4.115 4.320 -0.004 0.000 0.207 13 K C 2.125 178.697 176.600 -0.047 0.000 1.049 13 K CA 1.522 57.777 56.287 -0.053 0.000 0.931 13 K CB -0.028 32.440 32.500 -0.054 0.000 0.714 13 K HN 0.304 nan 8.250 nan 0.000 0.440 14 K N 0.438 120.807 120.400 -0.051 0.000 2.097 14 K HA -0.140 4.178 4.320 -0.004 0.000 0.205 14 K C 2.064 178.639 176.600 -0.042 0.000 1.050 14 K CA 1.024 57.285 56.287 -0.044 0.000 0.938 14 K CB -0.152 32.322 32.500 -0.044 0.000 0.718 14 K HN 0.089 nan 8.250 nan 0.000 0.442 15 L N 2.062 123.256 121.223 -0.048 0.000 1.994 15 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 15 L C 1.738 178.582 176.870 -0.045 0.000 1.071 15 L CA 1.885 56.695 54.840 -0.050 0.000 0.745 15 L CB -0.293 41.734 42.059 -0.054 0.000 0.892 15 L HN -0.005 nan 8.230 nan 0.000 0.431 16 K N -0.593 119.782 120.400 -0.041 0.000 2.097 16 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 16 K C 1.428 178.010 176.600 -0.029 0.000 1.049 16 K CA 1.445 57.712 56.287 -0.034 0.000 0.933 16 K CB -0.405 32.076 32.500 -0.031 0.000 0.717 16 K HN 0.402 nan 8.250 nan 0.000 0.442 17 D N 1.027 121.410 120.400 -0.029 0.000 2.363 17 D HA -0.082 4.555 4.640 -0.004 0.000 0.226 17 D C -0.074 176.212 176.300 -0.023 0.000 1.020 17 D CA 0.552 54.538 54.000 -0.024 0.000 0.892 17 D CB -0.326 40.460 40.800 -0.024 0.000 0.900 17 D HN 0.134 nan 8.370 nan 0.000 0.531 18 D N -0.718 119.665 120.400 -0.028 0.000 2.708 18 D HA -0.235 4.403 4.640 -0.004 0.000 0.236 18 D C 0.635 176.921 176.300 -0.024 0.000 1.146 18 D CA 0.766 54.749 54.000 -0.029 0.000 0.662 18 D CB -1.002 39.783 40.800 -0.025 0.000 1.059 18 D HN 0.256 nan 8.370 nan 0.000 0.428 19 A N -0.371 122.434 122.820 -0.024 0.000 2.348 19 A HA 0.369 4.687 4.320 -0.004 0.000 0.224 19 A C 1.086 178.662 177.584 -0.014 0.000 1.227 19 A CA -0.210 51.817 52.037 -0.016 0.000 0.885 19 A CB 0.366 19.357 19.000 -0.016 0.000 0.933 19 A HN 0.338 nan 8.150 nan 0.000 0.506 20 L N 0.609 121.817 121.223 -0.025 0.000 2.456 20 L HA 0.290 4.628 4.340 -0.004 0.000 0.257 20 L C -0.239 176.615 176.870 -0.027 0.000 1.162 20 L CA -0.637 54.188 54.840 -0.025 0.000 0.808 20 L CB 0.717 42.751 42.059 -0.041 0.000 1.136 20 L HN 0.125 nan 8.230 nan 0.000 0.466 21 I N 3.312 123.868 120.570 -0.023 0.000 2.291 21 I HA 0.268 4.435 4.170 -0.004 0.000 0.290 21 I C 0.041 176.132 176.117 -0.043 0.000 1.050 21 I CA -0.130 61.156 61.300 -0.023 0.000 1.245 21 I CB 0.571 38.563 38.000 -0.013 0.000 1.405 21 I HN 0.349 nan 8.210 nan 0.000 0.478 22 L N 8.273 129.465 121.223 -0.052 0.000 2.312 22 L HA 0.405 4.743 4.340 -0.004 0.000 0.281 22 L C -1.736 175.118 176.870 -0.027 0.000 1.070 22 L CA -1.725 53.062 54.840 -0.089 0.000 0.805 22 L CB 0.746 42.728 42.059 -0.129 0.000 1.174 22 L HN 0.350 nan 8.230 nan 0.000 0.434 23 P HA 0.054 nan 4.420 nan 0.000 0.268 23 P C -0.492 176.999 177.300 0.317 0.000 1.205 23 P CA -0.255 62.918 63.100 0.122 0.000 0.771 23 P CB 0.450 32.241 31.700 0.152 0.000 0.858 24 T N 3.116 117.805 114.554 0.224 0.000 2.884 24 T HA 0.142 4.490 4.350 -0.004 0.000 0.298 24 T C 0.503 175.266 174.700 0.106 0.000 0.998 24 T CA -0.312 61.913 62.100 0.209 0.000 1.124 24 T CB 0.209 69.123 68.868 0.077 0.000 0.931 24 T HN 0.265 nan 8.240 nan 0.000 0.531 25 L N 6.142 127.285 121.223 -0.134 0.000 2.513 25 L HA 0.273 4.611 4.340 -0.004 0.000 0.272 25 L C -2.114 174.591 176.870 -0.275 0.000 1.187 25 L CA -1.401 53.066 54.840 -0.622 0.000 0.895 25 L CB -0.156 41.359 42.059 -0.906 0.000 1.147 25 L HN 0.411 nan 8.230 nan 0.000 0.483 26 P HA -0.005 nan 4.420 nan 0.000 0.266 26 P C 0.625 177.863 177.300 -0.103 0.000 1.195 26 P CA 0.035 63.064 63.100 -0.119 0.000 0.768 26 P CB 0.738 32.383 31.700 -0.091 0.000 0.838 27 E N 2.042 122.203 120.200 -0.066 0.000 2.147 27 E HA -0.190 4.157 4.350 -0.004 0.000 0.199 27 E C 1.802 178.373 176.600 -0.049 0.000 1.005 27 E CA 1.742 58.112 56.400 -0.050 0.000 0.810 27 E CB -0.799 28.881 29.700 -0.033 0.000 0.736 27 E HN 0.324 nan 8.360 nan 0.000 0.460 28 V N 0.067 119.953 119.914 -0.046 0.000 2.490 28 V HA 0.053 4.171 4.120 -0.004 0.000 0.250 28 V C 1.585 177.652 176.094 -0.046 0.000 1.061 28 V CA 1.407 63.684 62.300 -0.039 0.000 1.064 28 V CB -0.837 30.968 31.823 -0.030 0.000 0.670 28 V HN 0.677 nan 8.190 nan 0.000 0.461 32 V N 1.850 121.746 119.914 -0.030 0.000 2.307 32 V HA -0.267 3.851 4.120 -0.004 0.000 0.245 32 V C 2.902 178.978 176.094 -0.030 0.000 1.045 32 V CA 2.752 65.034 62.300 -0.030 0.000 1.024 32 V CB -0.586 31.218 31.823 -0.033 0.000 0.651 32 V HN 0.567 nan 8.190 nan 0.000 0.449 33 Q N -0.207 119.573 119.800 -0.034 0.000 2.135 33 Q HA -0.344 3.994 4.340 -0.004 0.000 0.204 33 Q C 1.994 177.982 176.000 -0.020 0.000 0.981 33 Q CA 2.324 58.108 55.803 -0.031 0.000 0.856 33 Q CB -0.795 27.925 28.738 -0.030 0.000 0.902 33 Q HN 0.805 nan 8.270 nan 0.000 0.425 34 E N -0.412 119.777 120.200 -0.018 0.000 2.077 34 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 34 E C 2.104 178.697 176.600 -0.012 0.000 0.989 34 E CA 1.285 57.678 56.400 -0.012 0.000 0.800 34 E CB 0.026 29.720 29.700 -0.011 0.000 0.746 34 E HN 0.469 nan 8.360 nan 0.000 0.452 35 V N 0.526 120.431 119.914 -0.015 0.000 2.407 35 V HA -0.167 3.951 4.120 -0.004 0.000 0.245 35 V C 2.213 178.299 176.094 -0.014 0.000 1.041 35 V CA 1.043 63.335 62.300 -0.014 0.000 1.040 35 V CB -0.097 31.717 31.823 -0.016 0.000 0.671 35 V HN 0.129 nan 8.190 nan 0.000 0.455 36 V N 1.181 121.085 119.914 -0.017 0.000 2.626 36 V HA -0.116 4.001 4.120 -0.004 0.000 0.252 36 V C 2.550 178.636 176.094 -0.013 0.000 1.067 36 V CA 1.948 64.238 62.300 -0.017 0.000 1.081 36 V CB -1.230 30.579 31.823 -0.023 0.000 0.686 36 V HN 0.608 nan 8.190 nan 0.000 0.468 37 G N -0.186 108.607 108.800 -0.012 0.000 2.534 37 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.217 37 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.217 37 G C 0.929 175.826 174.900 -0.005 0.000 1.128 37 G CA -0.241 44.855 45.100 -0.008 0.000 0.784 37 G HN 0.399 nan 8.290 nan 0.000 0.542 38 R N 0.553 121.049 120.500 -0.006 0.000 2.643 38 R HA 0.115 4.453 4.340 -0.004 0.000 0.270 38 R C -1.285 175.013 176.300 -0.003 0.000 1.061 38 R CA -0.979 55.119 56.100 -0.004 0.000 1.107 38 R CB 0.728 31.026 30.300 -0.005 0.000 0.999 38 R HN 0.094 nan 8.270 nan 0.000 0.460 39 P HA -0.085 nan 4.420 nan 0.000 0.236 39 P C -0.060 177.239 177.300 -0.002 0.000 1.177 39 P CA 1.114 64.213 63.100 -0.001 0.000 0.773 39 P CB 0.276 31.977 31.700 0.000 0.000 0.878 40 D N -0.903 119.495 120.400 -0.003 0.000 2.440 40 D HA 0.017 4.655 4.640 -0.004 0.000 0.216 40 D C -0.048 176.249 176.300 -0.005 0.000 1.150 40 D CA -0.116 53.882 54.000 -0.003 0.000 0.832 40 D CB -0.205 40.593 40.800 -0.003 0.000 0.992 40 D HN 0.049 nan 8.370 nan 0.000 0.502 41 S N 0.728 116.425 115.700 -0.006 0.000 2.548 41 S HA 0.429 4.896 4.470 -0.004 0.000 0.277 41 S C 0.425 175.021 174.600 -0.008 0.000 1.315 41 S CA -0.650 57.545 58.200 -0.008 0.000 1.050 41 S CB 1.375 64.570 63.200 -0.009 0.000 0.918 41 S HN 0.293 nan 8.310 nan 0.000 0.497 42 S N 2.997 118.691 115.700 -0.010 0.000 2.664 42 S HA 0.522 4.989 4.470 -0.004 0.000 0.304 42 S C 0.990 175.582 174.600 -0.013 0.000 1.099 42 S CA -1.133 57.061 58.200 -0.010 0.000 1.003 42 S CB 0.622 63.817 63.200 -0.009 0.000 1.092 42 S HN 0.615 nan 8.310 nan 0.000 0.525 43 L N 0.970 122.184 121.223 -0.014 0.000 1.997 43 L HA -0.186 4.151 4.340 -0.004 0.000 0.216 43 L C 2.831 179.689 176.870 -0.020 0.000 1.074 43 L CA 2.103 56.932 54.840 -0.019 0.000 0.763 43 L CB -0.607 41.441 42.059 -0.019 0.000 0.890 43 L HN 0.885 nan 8.230 nan 0.000 0.434 44 K N -0.172 120.218 120.400 -0.016 0.000 2.044 44 K HA -0.258 4.060 4.320 -0.004 0.000 0.210 44 K C 2.165 178.755 176.600 -0.016 0.000 1.049 44 K CA 1.721 57.998 56.287 -0.016 0.000 0.927 44 K CB -0.068 32.424 32.500 -0.013 0.000 0.713 44 K HN 0.337 nan 8.250 nan 0.000 0.443 45 Q N -0.207 119.585 119.800 -0.015 0.000 2.124 45 Q HA -0.144 4.193 4.340 -0.004 0.000 0.202 45 Q C 2.111 178.101 176.000 -0.017 0.000 0.977 45 Q CA 1.649 57.443 55.803 -0.014 0.000 0.850 45 Q CB 0.052 28.783 28.738 -0.012 0.000 0.901 45 Q HN 0.179 nan 8.270 nan 0.000 0.429 46 V N 0.803 120.705 119.914 -0.020 0.000 2.307 46 V HA -0.251 3.866 4.120 -0.004 0.000 0.245 46 V C 2.274 178.352 176.094 -0.025 0.000 1.045 46 V CA 1.782 64.068 62.300 -0.023 0.000 1.024 46 V CB -0.992 30.815 31.823 -0.026 0.000 0.651 46 V HN 0.384 nan 8.190 nan 0.000 0.449 47 A N -0.487 122.317 122.820 -0.027 0.000 1.940 47 A HA -0.276 4.041 4.320 -0.004 0.000 0.219 47 A C 2.179 179.749 177.584 -0.023 0.000 1.176 47 A CA 2.076 54.096 52.037 -0.028 0.000 0.631 47 A CB -0.508 18.475 19.000 -0.028 0.000 0.814 47 A HN 0.603 nan 8.150 nan 0.000 0.446 48 E N -0.627 119.561 120.200 -0.020 0.000 2.110 48 E HA -0.138 4.209 4.350 -0.004 0.000 0.193 48 E C 1.814 178.403 176.600 -0.018 0.000 0.988 48 E CA 1.082 57.472 56.400 -0.017 0.000 0.804 48 E CB -0.081 29.610 29.700 -0.015 0.000 0.745 48 E HN 0.521 nan 8.360 nan 0.000 0.458 49 I N 0.636 121.195 120.570 -0.019 0.000 2.233 49 I HA -0.210 3.958 4.170 -0.004 0.000 0.243 49 I C 2.215 178.320 176.117 -0.020 0.000 1.093 49 I CA 1.218 62.507 61.300 -0.019 0.000 1.380 49 I CB -0.735 37.254 38.000 -0.019 0.000 1.067 49 I HN 0.199 nan 8.210 nan 0.000 0.413 50 I N 0.781 121.338 120.570 -0.023 0.000 2.286 50 I HA -0.214 3.953 4.170 -0.004 0.000 0.248 50 I C 2.596 178.701 176.117 -0.022 0.000 1.115 50 I CA 1.405 62.691 61.300 -0.023 0.000 1.392 50 I CB -0.787 37.197 38.000 -0.028 0.000 1.065 50 I HN 0.227 nan 8.210 nan 0.000 0.418 51 G N 0.062 108.849 108.800 -0.021 0.000 2.462 51 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.220 51 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.220 51 G C 1.525 176.415 174.900 -0.018 0.000 1.121 51 G CA 0.449 45.537 45.100 -0.020 0.000 0.758 51 G HN 0.446 nan 8.290 nan 0.000 0.559 52 Q N -0.448 119.342 119.800 -0.017 0.000 2.364 52 Q HA -0.010 4.327 4.340 -0.004 0.000 0.207 52 Q C 0.276 176.267 176.000 -0.015 0.000 0.970 52 Q CA 0.527 56.321 55.803 -0.015 0.000 0.888 52 Q CB 0.256 28.985 28.738 -0.015 0.000 0.951 52 Q HN 0.336 nan 8.270 nan 0.000 0.469 53 D N -0.849 119.541 120.400 -0.016 0.000 2.460 53 D HA 0.261 4.898 4.640 -0.004 0.000 0.232 53 D C 0.193 176.484 176.300 -0.015 0.000 1.079 53 D CA -0.139 53.852 54.000 -0.015 0.000 0.864 53 D CB 1.334 42.125 40.800 -0.016 0.000 1.048 53 D HN 0.059 nan 8.370 nan 0.000 0.523 54 A N 3.760 126.571 122.820 -0.014 0.000 1.883 54 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 54 A C 2.057 179.633 177.584 -0.014 0.000 1.186 54 A CA 2.047 54.076 52.037 -0.015 0.000 0.624 54 A CB -0.392 18.600 19.000 -0.014 0.000 0.822 54 A HN 0.612 nan 8.150 nan 0.000 0.444 55 A N -0.238 122.575 122.820 -0.012 0.000 1.873 55 A HA -0.009 4.308 4.320 -0.004 0.000 0.215 55 A C 2.036 179.618 177.584 -0.004 0.000 1.186 55 A CA 1.547 53.580 52.037 -0.008 0.000 0.616 55 A CB -0.472 18.523 19.000 -0.008 0.000 0.823 55 A HN 0.399 nan 8.150 nan 0.000 0.442 56 I N 0.326 120.894 120.570 -0.004 0.000 2.179 56 I HA -0.175 3.992 4.170 -0.004 0.000 0.242 56 I C 2.648 178.759 176.117 -0.010 0.000 1.088 56 I CA 1.740 63.040 61.300 0.001 0.000 1.357 56 I CB -1.593 36.406 38.000 -0.002 0.000 1.051 56 I HN 0.227 nan 8.210 nan 0.000 0.409 57 S N 1.096 116.786 115.700 -0.017 0.000 2.353 57 S HA -0.190 4.277 4.470 -0.004 0.000 0.222 57 S C 2.266 176.848 174.600 -0.030 0.000 1.035 57 S CA 1.542 59.727 58.200 -0.025 0.000 1.025 57 S CB -0.453 62.733 63.200 -0.024 0.000 0.902 57 S HN 0.561 nan 8.310 nan 0.000 0.440 58 A N 1.690 124.495 122.820 -0.025 0.000 1.917 58 A HA -0.214 4.103 4.320 -0.004 0.000 0.219 58 A C 2.076 179.636 177.584 -0.041 0.000 1.182 58 A CA 2.212 54.232 52.037 -0.030 0.000 0.633 58 A CB -0.588 18.399 19.000 -0.022 0.000 0.819 58 A HN 0.399 nan 8.150 nan 0.000 0.448 59 R N -0.080 120.399 120.500 -0.035 0.000 2.073 59 R HA 0.067 4.404 4.340 -0.004 0.000 0.229 59 R C 1.782 178.028 176.300 -0.090 0.000 1.120 59 R CA 1.615 57.681 56.100 -0.057 0.000 0.967 59 R CB -0.676 29.619 30.300 -0.009 0.000 0.862 59 R HN 0.530 nan 8.270 nan 0.000 0.436 60 I N 0.116 120.650 120.570 -0.061 0.000 2.286 60 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 60 I C 1.990 178.053 176.117 -0.091 0.000 1.115 60 I CA 1.171 62.427 61.300 -0.074 0.000 1.392 60 I CB -0.176 37.789 38.000 -0.058 0.000 1.065 60 I HN 0.180 nan 8.210 nan 0.000 0.418 61 I N 0.536 121.062 120.570 -0.073 0.000 2.163 61 I HA -0.332 3.836 4.170 -0.004 0.000 0.243 61 I C 2.540 178.614 176.117 -0.072 0.000 1.085 61 I CA 1.538 62.798 61.300 -0.066 0.000 1.347 61 I CB -0.402 37.567 38.000 -0.051 0.000 1.044 61 I HN 0.156 nan 8.210 nan 0.000 0.408 62 K N 0.342 120.690 120.400 -0.086 0.000 2.057 62 K HA -0.151 4.166 4.320 -0.004 0.000 0.207 62 K C 2.081 178.609 176.600 -0.121 0.000 1.049 62 K CA 1.331 57.557 56.287 -0.102 0.000 0.931 62 K CB -0.105 32.319 32.500 -0.127 0.000 0.714 62 K HN 0.145 nan 8.250 nan 0.000 0.440 63 V N 1.007 120.826 119.914 -0.158 0.000 2.358 63 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 63 V C 2.268 178.375 176.094 0.023 0.000 1.047 63 V CA 1.980 64.207 62.300 -0.122 0.000 1.035 63 V CB -0.569 31.168 31.823 -0.143 0.000 0.658 63 V HN 0.365 nan 8.190 nan 0.000 0.452 64 A N 0.305 123.096 122.820 -0.048 0.000 1.972 64 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 64 A C 1.901 179.507 177.584 0.037 0.000 1.169 64 A CA 1.895 53.906 52.037 -0.044 0.000 0.635 64 A CB -0.511 18.422 19.000 -0.112 0.000 0.810 64 A HN 0.595 nan 8.150 nan 0.000 0.446 65 N N 0.233 118.934 118.700 0.001 0.000 2.398 65 N HA 0.013 4.750 4.740 -0.004 0.000 0.188 65 N C 0.709 176.218 175.510 -0.002 0.000 1.122 65 N CA 0.746 53.796 53.050 -0.000 0.000 0.866 65 N CB -0.063 38.411 38.487 -0.022 0.000 0.970 65 N HN 0.602 nan 8.380 nan 0.000 0.462 66 S N -0.258 115.444 115.700 0.004 0.000 2.608 66 S HA 0.404 4.871 4.470 -0.004 0.000 0.261 66 S C 1.586 176.170 174.600 -0.026 0.000 1.314 66 S CA -0.170 58.018 58.200 -0.020 0.000 0.992 66 S CB 1.389 64.571 63.200 -0.031 0.000 0.935 66 S HN 0.165 nan 8.310 nan 0.000 0.564 67 A N 0.538 123.321 122.820 -0.060 0.000 2.032 67 A HA -0.099 4.218 4.320 -0.004 0.000 0.221 67 A C 1.968 179.448 177.584 -0.173 0.000 1.165 67 A CA 1.586 53.567 52.037 -0.093 0.000 0.645 67 A CB -0.977 17.966 19.000 -0.095 0.000 0.807 67 A HN 0.880 nan 8.150 nan 0.000 0.453 68 L N -2.591 118.501 121.223 -0.219 0.000 2.141 68 L HA -0.059 4.278 4.340 -0.004 0.000 0.209 68 L C 1.579 178.044 176.870 -0.675 0.000 1.094 68 L CA 1.869 56.411 54.840 -0.497 0.000 0.763 68 L CB -0.366 41.406 42.059 -0.479 0.000 0.908 68 L HN 0.498 nan 8.230 nan 0.000 0.437 69 Y N -2.938 117.301 120.300 -0.102 0.000 2.499 69 Y HA 0.395 4.943 4.550 -0.002 0.000 0.253 69 Y C 0.658 176.536 175.900 -0.037 0.000 1.105 69 Y CA -0.137 57.932 58.100 -0.051 0.000 1.240 69 Y CB 0.550 38.994 38.460 -0.027 0.000 1.289 69 Y HN 0.039 nan 8.280 nan 0.000 0.534 70 S N 0.203 115.938 115.700 0.058 0.000 2.575 70 S HA 0.507 4.974 4.470 -0.004 0.000 0.278 70 S C -0.170 174.432 174.600 0.003 0.000 1.139 70 S CA -0.653 57.570 58.200 0.039 0.000 0.954 70 S CB 1.000 64.223 63.200 0.038 0.000 1.054 70 S HN 0.300 nan 8.310 nan 0.000 0.483 71 R N 2.684 123.187 120.500 0.005 0.000 2.596 71 R HA 0.304 4.642 4.340 -0.004 0.000 0.369 71 R C 0.749 177.050 176.300 0.002 0.000 1.042 71 R CA -0.026 56.073 56.100 -0.002 0.000 1.120 71 R CB 1.041 31.340 30.300 -0.001 0.000 1.353 71 R HN 0.646 nan 8.270 nan 0.000 0.564 72 G N 0.448 109.251 108.800 0.006 0.000 3.195 72 G HA2 0.332 4.290 3.960 -0.004 0.000 0.217 72 G HA3 0.332 4.290 3.960 -0.004 0.000 0.217 72 G C -0.480 174.421 174.900 0.002 0.000 1.166 72 G CA -0.329 44.773 45.100 0.005 0.000 0.812 72 G HN 0.002 nan 8.290 nan 0.000 0.617 73 V N -0.249 119.665 119.914 0.001 0.000 2.637 73 V HA 0.483 4.600 4.120 -0.004 0.000 0.296 73 V C -2.312 173.780 176.094 -0.003 0.000 1.046 73 V CA -1.482 60.816 62.300 -0.002 0.000 1.066 73 V CB 0.390 32.212 31.823 -0.002 0.000 0.968 73 V HN 0.398 nan 8.190 nan 0.000 0.483 74 P HA 0.335 nan 4.420 nan 0.000 0.268 74 P C -0.053 177.240 177.300 -0.012 0.000 1.204 74 P CA 0.213 63.306 63.100 -0.010 0.000 0.768 74 P CB 0.465 32.156 31.700 -0.014 0.000 0.842 75 A N 3.059 125.870 122.820 -0.015 0.000 2.477 75 A HA 0.058 4.375 4.320 -0.004 0.000 0.246 75 A C 0.791 178.362 177.584 -0.022 0.000 1.078 75 A CA 0.122 52.147 52.037 -0.020 0.000 0.770 75 A CB -0.192 18.791 19.000 -0.028 0.000 1.011 75 A HN 0.632 nan 8.150 nan 0.000 0.494 76 E N 0.406 120.594 120.200 -0.021 0.000 2.526 76 E HA 0.091 4.438 4.350 -0.004 0.000 0.208 76 E C -0.452 176.135 176.600 -0.021 0.000 0.997 76 E CA 0.254 56.642 56.400 -0.020 0.000 0.961 76 E CB 0.225 29.915 29.700 -0.016 0.000 1.030 76 E HN 0.910 nan 8.360 nan 0.000 0.483 77 N N -1.428 117.258 118.700 -0.024 0.000 3.020 77 N HA 0.092 4.830 4.740 -0.004 0.000 0.248 77 N C 0.030 175.522 175.510 -0.030 0.000 1.480 77 N CA -0.686 52.349 53.050 -0.025 0.000 0.874 77 N CB 0.400 38.875 38.487 -0.021 0.000 1.433 77 N HN -0.166 nan 8.380 nan 0.000 0.530 78 I N 0.338 120.890 120.570 -0.030 0.000 2.394 78 I HA 0.034 4.202 4.170 -0.004 0.000 0.251 78 I C 1.502 177.597 176.117 -0.037 0.000 1.136 78 I CA 1.295 62.573 61.300 -0.036 0.000 1.425 78 I CB -0.893 37.087 38.000 -0.032 0.000 1.079 78 I HN 0.788 nan 8.210 nan 0.000 0.425 79 N N -0.348 118.333 118.700 -0.031 0.000 2.142 79 N HA -0.169 4.569 4.740 -0.004 0.000 0.186 79 N C 1.917 177.408 175.510 -0.031 0.000 1.023 79 N CA 1.726 54.758 53.050 -0.029 0.000 0.852 79 N CB -0.048 38.426 38.487 -0.022 0.000 0.998 79 N HN 0.317 nan 8.380 nan 0.000 0.424 80 S N -0.059 115.624 115.700 -0.029 0.000 2.370 80 S HA -0.138 4.330 4.470 -0.004 0.000 0.226 80 S C 2.044 176.620 174.600 -0.040 0.000 1.033 80 S CA 1.149 59.332 58.200 -0.028 0.000 1.011 80 S CB -0.623 62.563 63.200 -0.023 0.000 0.852 80 S HN 0.578 nan 8.310 nan 0.000 0.457 81 A N 1.160 123.950 122.820 -0.050 0.000 1.877 81 A HA -0.031 4.287 4.320 -0.004 0.000 0.216 81 A C 2.362 179.887 177.584 -0.100 0.000 1.186 81 A CA 1.497 53.490 52.037 -0.074 0.000 0.620 81 A CB -0.923 18.033 19.000 -0.075 0.000 0.822 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 V N -0.199 119.666 119.914 -0.081 0.000 2.407 82 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 82 V C 2.725 178.774 176.094 -0.074 0.000 1.055 82 V CA 2.408 64.657 62.300 -0.084 0.000 1.049 82 V CB -1.123 30.663 31.823 -0.060 0.000 0.662 82 V HN 0.617 nan 8.190 nan 0.000 0.455 83 T N -0.385 114.137 114.554 -0.053 0.000 2.777 83 T HA -0.217 4.131 4.350 -0.004 0.000 0.266 83 T C 2.041 176.720 174.700 -0.036 0.000 1.040 83 T CA 1.750 63.829 62.100 -0.036 0.000 1.141 83 T CB -0.238 68.616 68.868 -0.023 0.000 0.868 83 T HN 0.431 nan 8.240 nan 0.000 0.444 84 R N 0.568 121.040 120.500 -0.046 0.000 2.092 84 R HA 0.024 4.362 4.340 -0.004 0.000 0.231 84 R C 2.316 178.577 176.300 -0.066 0.000 1.119 84 R CA 1.210 57.291 56.100 -0.031 0.000 0.970 84 R CB -0.363 29.923 30.300 -0.024 0.000 0.864 84 R HN 0.377 nan 8.270 nan 0.000 0.440 85 I N 0.157 120.613 120.570 -0.191 0.000 2.286 85 I HA 0.003 4.171 4.170 -0.004 0.000 0.245 85 I C 0.998 177.047 176.117 -0.114 0.000 1.104 85 I CA 1.080 62.171 61.300 -0.348 0.000 1.397 85 I CB -0.275 37.437 38.000 -0.482 0.000 1.072 85 I HN 0.522 nan 8.210 nan 0.000 0.417 86 G N 0.107 108.863 108.800 -0.073 0.000 2.675 86 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.686 86 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.686 86 G C -0.129 174.757 174.900 -0.023 0.000 1.215 86 G CA -0.603 44.484 45.100 -0.022 0.000 0.777 86 G HN 0.026 nan 8.290 nan 0.000 0.638 87 L N 1.420 122.635 121.223 -0.013 0.000 2.191 87 L HA 0.046 4.384 4.340 -0.004 0.000 0.212 87 L C 3.119 179.985 176.870 -0.007 0.000 1.103 87 L CA 3.442 58.274 54.840 -0.013 0.000 0.769 87 L CB -0.730 41.324 42.059 -0.009 0.000 0.908 87 L HN 1.218 nan 8.230 nan 0.000 0.438 88 T N -5.354 109.203 114.554 0.005 0.000 3.067 88 T HA -0.053 4.295 4.350 -0.004 0.000 0.257 88 T C 1.601 176.312 174.700 0.018 0.000 1.105 88 T CA 0.568 62.674 62.100 0.011 0.000 1.104 88 T CB 0.011 68.891 68.868 0.020 0.000 0.925 88 T HN 0.416 nan 8.240 nan 0.000 0.498 89 Q N -0.733 119.081 119.800 0.024 0.000 2.350 89 Q HA 0.355 4.693 4.340 -0.004 0.000 0.225 89 Q C 1.735 177.737 176.000 0.002 0.000 0.878 89 Q CA -0.133 55.697 55.803 0.044 0.000 0.935 89 Q CB 0.177 28.989 28.738 0.123 0.000 1.099 89 Q HN 0.410 nan 8.270 nan 0.000 0.527 90 I N 1.679 122.230 120.570 -0.032 0.000 2.394 90 I HA -0.240 3.928 4.170 -0.004 0.000 0.251 90 I C 2.196 178.291 176.117 -0.036 0.000 1.136 90 I CA 1.521 62.789 61.300 -0.053 0.000 1.425 90 I CB -0.044 37.919 38.000 -0.062 0.000 1.079 90 I HN -0.003 nan 8.210 nan 0.000 0.425 91 K N -0.161 120.219 120.400 -0.034 0.000 2.009 91 K HA -0.172 4.146 4.320 -0.004 0.000 0.210 91 K C 2.128 178.699 176.600 -0.049 0.000 1.049 91 K CA 2.024 58.284 56.287 -0.045 0.000 0.929 91 K CB -0.180 32.288 32.500 -0.054 0.000 0.714 91 K HN 0.310 nan 8.250 nan 0.000 0.440 92 S N 0.756 116.429 115.700 -0.045 0.000 2.406 92 S HA -0.033 4.434 4.470 -0.004 0.000 0.228 92 S C 1.813 176.427 174.600 0.023 0.000 1.020 92 S CA 0.675 58.849 58.200 -0.043 0.000 0.965 92 S CB -0.097 63.071 63.200 -0.054 0.000 0.798 92 S HN 0.244 nan 8.310 nan 0.000 0.488 93 I N 2.081 122.675 120.570 0.040 0.000 2.202 93 I HA -0.110 4.058 4.170 -0.004 0.000 0.242 93 I C 2.700 178.856 176.117 0.065 0.000 1.091 93 I CA 1.132 62.477 61.300 0.075 0.000 1.368 93 I CB -1.741 36.274 38.000 0.025 0.000 1.058 93 I HN 0.223 nan 8.210 nan 0.000 0.410 94 A N 0.473 123.304 122.820 0.019 0.000 1.902 94 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 94 A C 2.429 180.033 177.584 0.032 0.000 1.181 94 A CA 2.407 54.453 52.037 0.015 0.000 0.623 94 A CB -1.108 17.884 19.000 -0.013 0.000 0.818 94 A HN 0.417 nan 8.150 nan 0.000 0.443 95 T N 0.102 114.667 114.554 0.019 0.000 2.708 95 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 95 T C 2.254 177.015 174.700 0.101 0.000 1.037 95 T CA 1.685 63.802 62.100 0.028 0.000 1.146 95 T CB -0.390 68.471 68.868 -0.012 0.000 0.865 95 T HN 0.467 nan 8.240 nan 0.000 0.435 96 S N 0.796 116.573 115.700 0.128 0.000 2.365 96 S HA -0.107 4.360 4.470 -0.004 0.000 0.225 96 S C 2.258 177.002 174.600 0.240 0.000 1.039 96 S CA 0.998 59.309 58.200 0.185 0.000 1.033 96 S CB -0.544 62.765 63.200 0.181 0.000 0.887 96 S HN 0.273 nan 8.310 nan 0.000 0.447 97 V N 1.574 121.631 119.914 0.237 0.000 2.667 97 V HA 0.021 4.138 4.120 -0.004 0.000 0.252 97 V C 1.372 177.570 176.094 0.173 0.000 1.065 97 V CA 0.885 63.344 62.300 0.265 0.000 1.083 97 V CB -1.140 30.790 31.823 0.179 0.000 0.692 97 V HN 0.515 nan 8.190 nan 0.000 0.468 101 Q N 1.462 121.180 119.800 -0.138 0.000 2.364 101 Q HA -0.058 4.280 4.340 -0.004 0.000 0.209 101 Q C 1.676 177.632 176.000 -0.072 0.000 0.977 101 Q CA 1.296 57.041 55.803 -0.096 0.000 0.885 101 Q CB -0.070 28.636 28.738 -0.053 0.000 0.941 101 Q HN 0.389 nan 8.270 nan 0.000 0.464 102 L N -0.655 120.546 121.223 -0.037 0.000 2.341 102 L HA 0.111 4.449 4.340 -0.004 0.000 0.214 102 L C 0.464 177.213 176.870 -0.201 0.000 1.115 102 L CA 0.043 54.830 54.840 -0.088 0.000 0.820 102 L CB 0.002 42.015 42.059 -0.076 0.000 0.944 102 L HN 0.091 nan 8.230 nan 0.000 0.452 103 F N 1.365 121.179 119.950 -0.227 0.000 2.669 103 F HA 0.265 4.789 4.527 -0.004 0.000 0.353 103 F C 0.286 175.995 175.800 -0.153 0.000 1.192 103 F CA 0.109 57.999 58.000 -0.184 0.000 1.317 103 F CB -0.140 38.666 39.000 -0.322 0.000 1.652 103 F HN -0.082 nan 8.300 nan 0.000 0.608 104 I N 0.667 121.230 120.570 -0.013 0.000 2.498 104 I HA 0.491 4.658 4.170 -0.004 0.000 0.290 104 I C -0.888 175.258 176.117 0.047 0.000 1.032 104 I CA -0.323 60.984 61.300 0.012 0.000 1.073 104 I CB 1.688 39.676 38.000 -0.019 0.000 1.251 104 I HN 0.087 nan 8.210 nan 0.000 0.426 105 S N 3.508 119.277 115.700 0.115 0.000 2.571 105 S HA 0.371 4.839 4.470 -0.004 0.000 0.284 105 S C 0.331 175.092 174.600 0.268 0.000 1.128 105 S CA -0.275 58.020 58.200 0.159 0.000 0.970 105 S CB 1.415 64.729 63.200 0.189 0.000 1.039 105 S HN 0.753 nan 8.310 nan 0.000 0.485 106 T N 0.682 115.368 114.554 0.220 0.000 3.163 106 T HA 0.252 4.599 4.350 -0.004 0.000 0.252 106 T C 0.269 175.126 174.700 0.262 0.000 1.056 106 T CA -0.332 61.953 62.100 0.307 0.000 0.947 106 T CB -0.419 68.543 68.868 0.157 0.000 1.016 106 T HN 0.441 nan 8.240 nan 0.000 0.554 107 N N 2.107 120.865 118.700 0.096 0.000 2.469 107 N HA 0.168 4.905 4.740 -0.004 0.000 0.253 107 N C -0.281 174.837 175.510 -0.653 0.000 0.970 107 N CA -0.266 52.661 53.050 -0.205 0.000 0.940 107 N CB 1.504 39.908 38.487 -0.139 0.000 1.128 107 N HN 0.473 nan 8.380 nan 0.000 0.503 111 W N 1.913 123.238 121.300 0.042 0.000 2.468 111 W HA 0.049 4.707 4.660 -0.004 0.000 0.262 111 W C 1.560 178.125 176.519 0.076 0.000 1.241 111 W CA 1.566 58.943 57.345 0.054 0.000 1.232 111 W CB -0.761 28.720 29.460 0.036 0.000 1.124 111 W HN 0.497 nan 8.180 nan 0.000 0.597 112 E N 1.081 121.570 120.200 0.481 0.000 2.072 112 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 112 E C 0.857 177.600 176.600 0.239 0.000 0.985 112 E CA 1.214 57.822 56.400 0.346 0.000 0.801 112 E CB -0.064 29.792 29.700 0.259 0.000 0.750 112 E HN 0.055 nan 8.360 nan 0.000 0.452 116 E N 0.448 120.755 120.200 0.177 0.000 2.047 116 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 116 E C 2.303 178.970 176.600 0.112 0.000 0.987 116 E CA 1.907 58.382 56.400 0.125 0.000 0.799 116 E CB 0.146 29.917 29.700 0.118 0.000 0.752 116 E HN 0.370 nan 8.360 nan 0.000 0.449 117 V N -0.793 119.225 119.914 0.173 0.000 2.427 117 V HA -0.164 3.954 4.120 -0.004 0.000 0.248 117 V C 2.000 178.151 176.094 0.095 0.000 1.051 117 V CA 1.375 63.770 62.300 0.159 0.000 1.048 117 V CB -1.027 30.949 31.823 0.256 0.000 0.666 117 V HN 0.463 nan 8.190 nan 0.000 0.456 118 W N 1.330 122.588 121.300 -0.069 0.000 2.355 118 W HA -0.168 4.489 4.660 -0.004 0.000 0.309 118 W C 2.741 179.119 176.519 -0.235 0.000 1.206 118 W CA 1.946 59.070 57.345 -0.367 0.000 1.284 118 W CB -0.076 29.223 29.460 -0.268 0.000 1.145 118 W HN 0.194 nan 8.180 nan 0.000 0.502 119 R N -0.183 120.212 120.500 -0.176 0.000 2.096 119 R HA -0.206 4.132 4.340 -0.004 0.000 0.240 119 R C 2.469 178.618 176.300 -0.251 0.000 1.139 119 R CA 3.072 59.034 56.100 -0.230 0.000 0.952 119 R CB -0.710 29.562 30.300 -0.046 0.000 0.854 119 R HN 0.274 nan 8.270 nan 0.000 0.436 120 T N -2.828 111.625 114.554 -0.169 0.000 2.985 120 T HA 0.046 4.394 4.350 -0.004 0.000 0.266 120 T C 1.978 176.569 174.700 -0.182 0.000 1.076 120 T CA 1.147 63.176 62.100 -0.119 0.000 1.135 120 T CB -0.002 68.842 68.868 -0.041 0.000 0.890 120 T HN 0.022 nan 8.240 nan 0.000 0.480 121 S N 1.666 117.164 115.700 -0.337 0.000 2.359 121 S HA 0.004 4.471 4.470 -0.004 0.000 0.224 121 S C 1.917 176.226 174.600 -0.486 0.000 1.035 121 S CA 1.492 59.443 58.200 -0.415 0.000 1.018 121 S CB -0.499 62.325 63.200 -0.626 0.000 0.876 121 S HN 0.506 nan 8.310 nan 0.000 0.448 122 I N 1.179 121.315 120.570 -0.723 0.000 2.202 122 I HA -0.174 3.994 4.170 -0.004 0.000 0.242 122 I C 2.388 178.342 176.117 -0.272 0.000 1.091 122 I CA 1.255 62.189 61.300 -0.610 0.000 1.368 122 I CB -0.346 37.262 38.000 -0.654 0.000 1.058 122 I HN 0.206 nan 8.210 nan 0.000 0.410 123 D N 0.627 120.921 120.400 -0.177 0.000 2.097 123 D HA -0.148 4.490 4.640 -0.004 0.000 0.195 123 D C 2.214 178.571 176.300 0.094 0.000 0.989 123 D CA 1.249 55.263 54.000 0.023 0.000 0.827 123 D CB 0.021 40.845 40.800 0.040 0.000 0.966 123 D HN 0.055 nan 8.370 nan 0.000 0.456 124 V N 0.092 120.000 119.914 -0.011 0.000 2.295 124 V HA -0.232 3.886 4.120 -0.004 0.000 0.246 124 V C 2.546 178.607 176.094 -0.053 0.000 1.049 124 V CA 2.073 64.347 62.300 -0.045 0.000 1.024 124 V CB -0.869 30.851 31.823 -0.172 0.000 0.648 124 V HN 0.267 nan 8.190 nan 0.000 0.447 125 T N 0.453 114.947 114.554 -0.101 0.000 2.684 125 T HA -0.197 4.150 4.350 -0.004 0.000 0.267 125 T C 2.065 176.762 174.700 -0.004 0.000 1.036 125 T CA 1.746 63.788 62.100 -0.097 0.000 1.148 125 T CB -0.458 68.284 68.868 -0.211 0.000 0.863 125 T HN 0.580 nan 8.240 nan 0.000 0.436 126 A N 1.474 124.319 122.820 0.041 0.000 1.858 126 A HA 0.150 4.467 4.320 -0.004 0.000 0.216 126 A C 2.664 180.387 177.584 0.232 0.000 1.190 126 A CA 1.913 54.029 52.037 0.131 0.000 0.617 126 A CB -1.195 17.870 19.000 0.108 0.000 0.827 126 A HN 0.511 nan 8.150 nan 0.000 0.443 127 A N -0.285 122.711 122.820 0.295 0.000 1.902 127 A HA 0.189 4.507 4.320 -0.004 0.000 0.217 127 A C 2.503 180.211 177.584 0.208 0.000 1.181 127 A CA 2.073 54.228 52.037 0.196 0.000 0.623 127 A CB -1.001 18.070 19.000 0.119 0.000 0.818 127 A HN 1.040 nan 8.150 nan 0.000 0.443 128 A N -0.914 121.984 122.820 0.131 0.000 1.877 128 A HA -0.183 4.134 4.320 -0.004 0.000 0.216 128 A C 2.321 179.987 177.584 0.137 0.000 1.186 128 A CA 1.708 53.831 52.037 0.143 0.000 0.620 128 A CB -1.319 17.730 19.000 0.080 0.000 0.822 128 A HN 0.590 nan 8.150 nan 0.000 0.443 129 C N -1.141 118.208 119.300 0.081 0.000 2.429 129 C HA -0.058 4.400 4.460 -0.004 0.000 0.277 129 C C 3.325 178.329 174.990 0.025 0.000 1.262 129 C CA 1.392 60.432 59.018 0.036 0.000 1.733 129 C CB -1.101 26.638 27.740 -0.002 0.000 2.010 129 C HN 0.697 nan 8.230 nan 0.000 0.483 130 S N 0.310 116.048 115.700 0.063 0.000 2.368 130 S HA -0.096 4.372 4.470 -0.004 0.000 0.225 130 S C 1.735 176.462 174.600 0.211 0.000 1.030 130 S CA 1.359 59.603 58.200 0.072 0.000 0.999 130 S CB -0.286 62.893 63.200 -0.035 0.000 0.844 130 S HN 0.624 nan 8.310 nan 0.000 0.459 131 L N 0.591 121.989 121.223 0.292 0.000 2.083 131 L HA -0.057 4.280 4.340 -0.004 0.000 0.209 131 L C 2.482 179.548 176.870 0.327 0.000 1.083 131 L CA 0.831 55.858 54.840 0.312 0.000 0.752 131 L CB -0.532 41.713 42.059 0.310 0.000 0.899 131 L HN 0.349 nan 8.230 nan 0.000 0.433 132 L N -0.341 120.940 121.223 0.097 0.000 2.093 132 L HA -0.197 4.141 4.340 -0.004 0.000 0.208 132 L C 2.549 179.534 176.870 0.193 0.000 1.085 132 L CA 1.651 56.405 54.840 -0.143 0.000 0.755 132 L CB -0.511 41.319 42.059 -0.380 0.000 0.904 132 L HN 0.236 nan 8.230 nan 0.000 0.435 133 Q N -0.603 119.314 119.800 0.195 0.000 2.061 133 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 133 Q C 2.264 178.370 176.000 0.177 0.000 0.984 133 Q CA 2.245 58.152 55.803 0.173 0.000 0.846 133 Q CB -0.249 28.473 28.738 -0.027 0.000 0.902 133 Q HN 0.558 nan 8.270 nan 0.000 0.421 134 I N -0.469 120.211 120.570 0.184 0.000 2.142 134 I HA -0.317 3.851 4.170 -0.004 0.000 0.240 134 I C 2.269 178.523 176.117 0.228 0.000 1.078 134 I CA 1.391 62.798 61.300 0.178 0.000 1.343 134 I CB -0.382 37.725 38.000 0.179 0.000 1.046 134 I HN 0.216 nan 8.210 nan 0.000 0.405 135 Y N 2.099 122.523 120.300 0.207 0.000 2.128 135 Y HA -0.311 4.237 4.550 -0.004 0.000 0.284 135 Y C 2.357 178.417 175.900 0.266 0.000 1.154 135 Y CA 1.864 60.148 58.100 0.308 0.000 1.149 135 Y CB -0.278 38.439 38.460 0.429 0.000 0.976 135 Y HN 0.187 nan 8.280 nan 0.000 0.505 136 N N 0.455 119.344 118.700 0.315 0.000 2.381 136 N HA -0.151 4.587 4.740 -0.004 0.000 0.182 136 N C 1.682 177.224 175.510 0.053 0.000 1.025 136 N CA 1.133 54.278 53.050 0.159 0.000 0.888 136 N CB -0.294 38.268 38.487 0.124 0.000 0.965 136 N HN 0.425 nan 8.380 nan 0.000 0.438 137 K N 0.922 121.352 120.400 0.050 0.000 2.057 137 K HA -0.023 4.295 4.320 -0.004 0.000 0.206 137 K C 1.817 178.356 176.600 -0.102 0.000 1.050 137 K CA 1.038 57.322 56.287 -0.005 0.000 0.935 137 K CB 0.105 32.615 32.500 0.016 0.000 0.715 137 K HN -0.003 nan 8.250 nan 0.000 0.439 138 K N -0.450 119.831 120.400 -0.199 0.000 2.296 138 K HA -0.069 4.249 4.320 -0.004 0.000 0.200 138 K C -0.189 175.981 176.600 -0.717 0.000 1.048 138 K CA 0.967 56.976 56.287 -0.464 0.000 0.966 138 K CB 0.220 32.362 32.500 -0.597 0.000 0.754 138 K HN 0.252 nan 8.250 nan 0.000 0.466 139 H N 0.346 119.263 119.070 -0.255 0.000 2.439 139 H HA 0.233 4.787 4.556 -0.004 0.000 0.230 139 H C -2.555 172.700 175.328 -0.122 0.000 1.420 139 H CA -1.914 53.981 56.048 -0.254 0.000 1.305 139 H CB 0.652 30.095 29.762 -0.532 0.000 1.667 139 H HN 0.147 nan 8.280 nan 0.000 0.515 140 P HA 0.062 nan 4.420 nan 0.000 0.269 140 P C 1.171 178.483 177.300 0.020 0.000 1.215 140 P CA 0.879 63.981 63.100 0.004 0.000 0.780 140 P CB 1.000 32.693 31.700 -0.012 0.000 0.898 141 G N 1.381 110.190 108.800 0.014 0.000 2.148 141 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.254 141 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.254 141 G C 1.081 175.998 174.900 0.030 0.000 0.981 141 G CA 0.622 45.731 45.100 0.016 0.000 0.670 141 G HN 0.715 nan 8.290 nan 0.000 0.528 142 S N -0.419 115.312 115.700 0.051 0.000 2.442 142 S HA 0.274 4.742 4.470 -0.004 0.000 0.236 142 S C 2.573 177.179 174.600 0.010 0.000 1.007 142 S CA 1.658 59.902 58.200 0.074 0.000 0.965 142 S CB -0.351 62.959 63.200 0.183 0.000 0.773 142 S HN 2.426 nan 8.310 nan 0.000 0.504 143 G N 0.644 109.434 108.800 -0.016 0.000 2.189 143 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.267 143 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.267 143 G C -0.036 174.828 174.900 -0.060 0.000 0.975 143 G CA 0.493 45.576 45.100 -0.028 0.000 0.644 143 G HN 0.601 nan 8.290 nan 0.000 0.537 144 L N 0.951 122.093 121.223 -0.135 0.000 2.278 144 L HA 0.375 4.713 4.340 -0.004 0.000 0.287 144 L C 0.334 177.110 176.870 -0.158 0.000 1.072 144 L CA -0.521 54.166 54.840 -0.256 0.000 0.819 144 L CB 0.764 42.544 42.059 -0.466 0.000 1.176 144 L HN 0.184 nan 8.230 nan 0.000 0.435 145 N N 1.518 120.263 118.700 0.075 0.000 2.443 145 N HA 0.217 4.954 4.740 -0.004 0.000 0.295 145 N C 0.012 175.507 175.510 -0.025 0.000 1.076 145 N CA -0.689 52.316 53.050 -0.076 0.000 0.919 145 N CB 1.264 39.766 38.487 0.025 0.000 1.176 145 N HN 0.341 nan 8.380 nan 0.000 0.487 146 Y N 0.754 121.085 120.300 0.051 0.000 2.224 146 Y HA -0.221 4.327 4.550 -0.004 0.000 0.289 146 Y C 2.191 178.127 175.900 0.059 0.000 1.146 146 Y CA 0.923 59.026 58.100 0.005 0.000 1.182 146 Y CB -0.435 37.953 38.460 -0.120 0.000 0.983 146 Y HN 0.651 nan 8.280 nan 0.000 0.524 147 D N -1.156 119.393 120.400 0.248 0.000 2.117 147 D HA -0.139 4.498 4.640 -0.004 0.000 0.198 147 D C 1.696 178.029 176.300 0.056 0.000 0.982 147 D CA 1.909 56.023 54.000 0.189 0.000 0.828 147 D CB -1.045 39.854 40.800 0.165 0.000 0.967 147 D HN 0.262 nan 8.370 nan 0.000 0.464 148 T N 1.025 115.561 114.554 -0.030 0.000 2.708 148 T HA -0.119 4.228 4.350 -0.004 0.000 0.266 148 T C 1.913 176.440 174.700 -0.287 0.000 1.037 148 T CA 1.121 63.079 62.100 -0.235 0.000 1.146 148 T CB -0.429 68.185 68.868 -0.423 0.000 0.865 148 T HN 0.062 nan 8.240 nan 0.000 0.435 149 L N 1.186 122.333 121.223 -0.126 0.000 2.046 149 L HA -0.090 4.247 4.340 -0.004 0.000 0.208 149 L C 2.514 179.393 176.870 0.015 0.000 1.077 149 L CA 1.866 56.715 54.840 0.015 0.000 0.747 149 L CB -1.331 40.835 42.059 0.179 0.000 0.896 149 L HN 0.198 nan 8.230 nan 0.000 0.432 150 T N -0.156 114.431 114.554 0.056 0.000 2.684 150 T HA -0.230 4.117 4.350 -0.004 0.000 0.267 150 T C 1.799 176.514 174.700 0.025 0.000 1.036 150 T CA 1.859 63.992 62.100 0.055 0.000 1.148 150 T CB -0.482 68.476 68.868 0.149 0.000 0.863 150 T HN 0.300 nan 8.240 nan 0.000 0.436 151 L N 1.377 122.621 121.223 0.035 0.000 2.017 151 L HA 0.042 4.380 4.340 -0.004 0.000 0.208 151 L C 2.633 179.562 176.870 0.097 0.000 1.073 151 L CA 1.996 56.879 54.840 0.071 0.000 0.745 151 L CB -1.146 40.928 42.059 0.026 0.000 0.894 151 L HN 0.236 nan 8.230 nan 0.000 0.432 152 A N -0.594 122.243 122.820 0.028 0.000 1.908 152 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 152 A C 2.346 179.958 177.584 0.047 0.000 1.181 152 A CA 1.738 53.801 52.037 0.044 0.000 0.627 152 A CB -1.619 17.366 19.000 -0.026 0.000 0.818 152 A HN 0.541 nan 8.150 nan 0.000 0.445 153 G N -0.449 108.347 108.800 -0.007 0.000 2.418 153 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.217 153 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.217 153 G C 1.452 176.389 174.900 0.062 0.000 1.158 153 G CA 0.988 46.069 45.100 -0.032 0.000 0.771 153 G HN 0.443 nan 8.290 nan 0.000 0.545 154 L N 0.855 122.085 121.223 0.010 0.000 2.492 154 L HA 0.080 4.418 4.340 -0.004 0.000 0.223 154 L C 2.324 179.304 176.870 0.184 0.000 1.132 154 L CA 0.228 55.071 54.840 0.004 0.000 0.850 154 L CB 0.253 42.300 42.059 -0.019 0.000 0.966 154 L HN 0.281 nan 8.230 nan 0.000 0.454 155 V N -4.826 115.223 119.914 0.225 0.000 3.578 155 V HA -0.002 4.116 4.120 -0.004 0.000 0.290 155 V C 2.200 178.397 176.094 0.172 0.000 1.376 155 V CA 0.137 62.599 62.300 0.271 0.000 1.083 155 V CB -0.770 31.253 31.823 0.334 0.000 0.911 155 V HN 0.477 nan 8.190 nan 0.000 0.433 156 H N 1.216 120.284 119.070 -0.003 0.000 2.456 156 H HA -0.030 4.523 4.556 -0.004 0.000 0.296 156 H C 0.831 176.149 175.328 -0.017 0.000 1.079 156 H CA 1.806 57.781 56.048 -0.121 0.000 1.322 156 H CB -0.229 29.240 29.762 -0.489 0.000 1.388 156 H HN 0.511 nan 8.280 nan 0.000 0.538 157 N N 0.462 118.954 118.700 -0.346 0.000 2.251 157 N HA 0.042 4.780 4.740 -0.004 0.000 0.217 157 N C 1.432 177.021 175.510 0.132 0.000 1.124 157 N CA -0.060 52.941 53.050 -0.083 0.000 0.843 157 N CB 0.267 38.674 38.487 -0.134 0.000 1.024 157 N HN 0.267 nan 8.380 nan 0.000 0.501 158 I N 1.143 121.796 120.570 0.140 0.000 2.530 158 I HA -0.104 4.064 4.170 -0.004 0.000 0.257 158 I C 1.987 178.060 176.117 -0.073 0.000 1.179 158 I CA 0.934 62.274 61.300 0.067 0.000 1.440 158 I CB -0.246 37.770 38.000 0.027 0.000 1.087 158 I HN 0.113 nan 8.210 nan 0.000 0.440 159 G N -0.518 108.261 108.800 -0.034 0.000 2.598 159 G HA2 -0.099 3.858 3.960 -0.004 0.000 0.215 159 G HA3 -0.099 3.858 3.960 -0.004 0.000 0.215 159 G C 1.700 176.581 174.900 -0.032 0.000 1.131 159 G CA 0.520 45.587 45.100 -0.056 0.000 0.785 159 G HN 0.528 nan 8.290 nan 0.000 0.539 160 A N 0.588 123.411 122.820 0.004 0.000 2.015 160 A HA 0.143 4.461 4.320 -0.004 0.000 0.219 160 A C 2.327 179.890 177.584 -0.035 0.000 1.163 160 A CA 0.770 52.818 52.037 0.018 0.000 0.646 160 A CB -0.233 18.820 19.000 0.089 0.000 0.806 160 A HN 0.371 nan 8.150 nan 0.000 0.448 161 L N -0.634 120.519 121.223 -0.116 0.000 2.017 161 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 161 L C -0.509 176.305 176.870 -0.093 0.000 1.073 161 L CA 1.426 56.171 54.840 -0.159 0.000 0.745 161 L CB -1.483 40.402 42.059 -0.290 0.000 0.894 161 L HN 0.232 nan 8.230 nan 0.000 0.432 162 P HA -0.089 nan 4.420 nan 0.000 0.221 162 P C 1.874 179.158 177.300 -0.026 0.000 1.150 162 P CA 0.892 63.956 63.100 -0.059 0.000 0.800 162 P CB 0.082 31.737 31.700 -0.074 0.000 0.787 163 V N -0.420 119.482 119.914 -0.019 0.000 2.358 163 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 163 V C 2.397 178.509 176.094 0.030 0.000 1.047 163 V CA 1.617 63.922 62.300 0.007 0.000 1.035 163 V CB -1.303 30.527 31.823 0.012 0.000 0.658 163 V HN 0.070 nan 8.190 nan 0.000 0.452 164 L N -0.218 121.020 121.223 0.025 0.000 2.093 164 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 164 L C 2.647 179.535 176.870 0.030 0.000 1.085 164 L CA 1.756 56.622 54.840 0.043 0.000 0.755 164 L CB -1.057 41.028 42.059 0.044 0.000 0.904 164 L HN 0.346 nan 8.230 nan 0.000 0.435 165 T N -0.865 113.693 114.554 0.007 0.000 2.708 165 T HA -0.158 4.190 4.350 -0.004 0.000 0.266 165 T C 1.793 176.509 174.700 0.027 0.000 1.037 165 T CA 1.188 63.289 62.100 0.002 0.000 1.146 165 T CB -0.123 68.737 68.868 -0.014 0.000 0.865 165 T HN 0.289 nan 8.240 nan 0.000 0.435 166 E N 1.269 121.501 120.200 0.054 0.000 2.110 166 E HA -0.035 4.313 4.350 -0.004 0.000 0.193 166 E C 2.551 179.239 176.600 0.147 0.000 0.988 166 E CA 1.120 57.597 56.400 0.127 0.000 0.804 166 E CB -0.502 29.262 29.700 0.106 0.000 0.745 166 E HN 0.525 nan 8.360 nan 0.000 0.458 167 A N 1.416 124.301 122.820 0.108 0.000 1.930 167 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 167 A C 2.028 179.654 177.584 0.070 0.000 1.175 167 A CA 1.385 53.504 52.037 0.137 0.000 0.627 167 A CB -0.407 18.700 19.000 0.177 0.000 0.815 167 A HN 0.208 nan 8.150 nan 0.000 0.443 168 E N -0.333 119.877 120.200 0.018 0.000 2.110 168 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 168 E C 2.129 178.674 176.600 -0.091 0.000 0.988 168 E CA 1.045 57.419 56.400 -0.044 0.000 0.804 168 E CB -0.224 29.452 29.700 -0.040 0.000 0.745 168 E HN 0.629 nan 8.360 nan 0.000 0.458 169 A N 0.487 123.230 122.820 -0.127 0.000 2.123 169 A HA -0.046 4.272 4.320 -0.004 0.000 0.214 169 A C 0.687 177.924 177.584 -0.577 0.000 1.152 169 A CA 0.545 52.377 52.037 -0.341 0.000 0.728 169 A CB 0.140 18.896 19.000 -0.406 0.000 0.814 169 A HN 0.193 nan 8.150 nan 0.000 0.464 170 H N -0.620 118.452 119.070 0.003 0.000 2.379 170 H HA 0.182 4.736 4.556 -0.004 0.000 0.229 170 H C -2.026 173.322 175.328 0.033 0.000 1.423 170 H CA -1.265 54.791 56.048 0.014 0.000 1.375 170 H CB 0.503 30.276 29.762 0.017 0.000 1.592 170 H HN 0.349 nan 8.280 nan 0.000 0.507 171 P HA -0.152 nan 4.420 nan 0.000 0.220 171 P C 0.883 178.248 177.300 0.109 0.000 1.148 171 P CA 0.876 64.000 63.100 0.041 0.000 0.803 171 P CB 0.629 32.291 31.700 -0.064 0.000 0.782 175 T N -0.705 113.745 114.554 -0.173 0.000 3.286 175 T HA 0.420 4.768 4.350 -0.004 0.000 0.237 175 T C 0.617 175.190 174.700 -0.213 0.000 0.969 175 T CA 0.819 62.906 62.100 -0.022 0.000 1.298 175 T CB 0.335 69.300 68.868 0.161 0.000 1.053 175 T HN 0.774 nan 8.240 nan 0.000 0.402 176 T N -1.458 112.771 114.554 -0.541 0.000 2.883 176 T HA 0.623 4.971 4.350 -0.004 0.000 0.296 176 T C 0.877 175.148 174.700 -0.715 0.000 1.117 176 T CA -0.853 60.928 62.100 -0.531 0.000 1.006 176 T CB 1.758 70.337 68.868 -0.482 0.000 1.191 176 T HN 0.222 nan 8.240 nan 0.000 0.508 177 I N 0.206 120.618 120.570 -0.263 0.000 2.394 177 I HA -0.029 4.138 4.170 -0.004 0.000 0.251 177 I C 2.268 178.322 176.117 -0.105 0.000 1.136 177 I CA 1.681 62.939 61.300 -0.069 0.000 1.425 177 I CB -0.076 38.010 38.000 0.143 0.000 1.079 177 I HN 0.862 nan 8.210 nan 0.000 0.425 178 E N 0.826 120.938 120.200 -0.148 0.000 2.110 178 E HA -0.269 4.079 4.350 -0.004 0.000 0.193 178 E C 1.945 178.505 176.600 -0.067 0.000 0.988 178 E CA 1.841 58.179 56.400 -0.103 0.000 0.804 178 E CB -0.398 29.232 29.700 -0.116 0.000 0.745 178 E HN 0.653 nan 8.360 nan 0.000 0.458 179 H N -1.068 117.912 119.070 -0.150 0.000 2.387 179 H HA -0.090 4.463 4.556 -0.004 0.000 0.299 179 H C 1.932 177.174 175.328 -0.144 0.000 1.090 179 H CA 0.851 56.810 56.048 -0.149 0.000 1.332 179 H CB 0.071 29.718 29.762 -0.192 0.000 1.386 179 H HN 0.135 nan 8.280 nan 0.000 0.516 180 L N 1.349 122.524 121.223 -0.081 0.000 2.017 180 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 180 L C 2.190 179.073 176.870 0.023 0.000 1.073 180 L CA 1.532 56.350 54.840 -0.036 0.000 0.745 180 L CB -0.384 41.664 42.059 -0.020 0.000 0.894 180 L HN 0.061 nan 8.230 nan 0.000 0.432 181 R N -1.064 119.454 120.500 0.030 0.000 2.091 181 R HA -0.174 4.164 4.340 -0.004 0.000 0.238 181 R C 2.531 178.859 176.300 0.046 0.000 1.136 181 R CA 1.569 57.700 56.100 0.052 0.000 0.959 181 R CB -0.710 29.621 30.300 0.052 0.000 0.856 181 R HN 0.518 nan 8.270 nan 0.000 0.437 182 S N 0.779 116.503 115.700 0.040 0.000 2.368 182 S HA -0.064 4.404 4.470 -0.004 0.000 0.224 182 S C 1.998 176.608 174.600 0.017 0.000 1.029 182 S CA 0.866 59.087 58.200 0.035 0.000 0.988 182 S CB -0.103 63.127 63.200 0.050 0.000 0.838 182 S HN 0.222 nan 8.310 nan 0.000 0.462 183 L N 1.025 122.254 121.223 0.009 0.000 2.046 183 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 183 L C 2.555 179.428 176.870 0.005 0.000 1.077 183 L CA 1.076 55.912 54.840 -0.008 0.000 0.747 183 L CB -0.719 41.330 42.059 -0.018 0.000 0.896 183 L HN 0.239 nan 8.230 nan 0.000 0.432 184 V N -0.025 119.904 119.914 0.026 0.000 2.255 184 V HA -0.323 3.795 4.120 -0.004 0.000 0.247 184 V C 2.630 178.749 176.094 0.042 0.000 1.051 184 V CA 1.888 64.212 62.300 0.040 0.000 1.018 184 V CB -0.636 31.227 31.823 0.066 0.000 0.641 184 V HN 0.429 nan 8.190 nan 0.000 0.445 185 R N -0.193 120.333 120.500 0.043 0.000 2.096 185 R HA -0.077 4.261 4.340 -0.004 0.000 0.235 185 R C 1.247 177.540 176.300 -0.011 0.000 1.127 185 R CA 0.853 56.974 56.100 0.034 0.000 0.968 185 R CB -0.181 30.136 30.300 0.028 0.000 0.861 185 R HN 0.518 nan 8.270 nan 0.000 0.440 189 G N 2.244 111.052 108.800 0.014 0.000 2.453 189 G HA2 -0.076 3.881 3.960 -0.004 0.000 0.215 189 G HA3 -0.076 3.881 3.960 -0.004 0.000 0.215 189 G C -0.845 174.038 174.900 -0.028 0.000 1.201 189 G CA 1.435 46.535 45.100 -0.000 0.000 0.784 189 G HN 0.348 nan 8.290 nan 0.000 0.545 190 P HA 0.026 nan 4.420 nan 0.000 0.218 190 P C 1.833 179.095 177.300 -0.063 0.000 1.149 190 P CA 0.688 63.755 63.100 -0.054 0.000 0.817 190 P CB -0.021 31.646 31.700 -0.054 0.000 0.785 191 I N -0.913 119.619 120.570 -0.063 0.000 2.286 191 I HA -0.106 4.062 4.170 -0.004 0.000 0.245 191 I C 2.523 178.567 176.117 -0.123 0.000 1.104 191 I CA 1.537 62.785 61.300 -0.087 0.000 1.397 191 I CB -1.222 36.732 38.000 -0.077 0.000 1.072 191 I HN -0.020 nan 8.210 nan 0.000 0.417 192 G N 0.881 109.625 108.800 -0.094 0.000 2.442 192 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.219 192 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.219 192 G C 1.776 176.587 174.900 -0.149 0.000 1.141 192 G CA 0.744 45.771 45.100 -0.121 0.000 0.763 192 G HN 0.291 nan 8.290 nan 0.000 0.554 193 R N 0.614 121.058 120.500 -0.093 0.000 2.091 193 R HA -0.032 4.306 4.340 -0.004 0.000 0.238 193 R C 2.764 178.984 176.300 -0.134 0.000 1.136 193 R CA 1.653 57.701 56.100 -0.088 0.000 0.959 193 R CB -0.402 29.866 30.300 -0.054 0.000 0.856 193 R HN 0.294 nan 8.270 nan 0.000 0.437 194 A N 0.203 122.935 122.820 -0.147 0.000 1.968 194 A HA -0.033 4.284 4.320 -0.004 0.000 0.217 194 A C 2.251 179.676 177.584 -0.265 0.000 1.169 194 A CA 1.202 53.144 52.037 -0.159 0.000 0.638 194 A CB -0.312 18.611 19.000 -0.128 0.000 0.812 194 A HN 0.222 nan 8.150 nan 0.000 0.446 195 V N -0.257 119.430 119.914 -0.377 0.000 2.255 195 V HA -0.251 3.867 4.120 -0.004 0.000 0.247 195 V C 2.470 178.026 176.094 -0.896 0.000 1.051 195 V CA 2.037 63.918 62.300 -0.699 0.000 1.018 195 V CB -0.755 30.582 31.823 -0.810 0.000 0.641 195 V HN 0.488 nan 8.190 nan 0.000 0.445 196 L N -0.058 120.790 121.223 -0.626 0.000 2.141 196 L HA -0.106 4.231 4.340 -0.004 0.000 0.209 196 L C 2.569 179.332 176.870 -0.180 0.000 1.094 196 L CA 1.619 56.172 54.840 -0.478 0.000 0.763 196 L CB -0.839 41.077 42.059 -0.239 0.000 0.908 196 L HN 0.182 nan 8.230 nan 0.000 0.437 197 K N -0.817 119.499 120.400 -0.140 0.000 2.097 197 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 197 K C 2.405 178.993 176.600 -0.021 0.000 1.049 197 K CA 1.136 57.400 56.287 -0.039 0.000 0.933 197 K CB -1.022 31.455 32.500 -0.039 0.000 0.717 197 K HN 0.729 nan 8.250 nan 0.000 0.442 198 S N -0.476 115.158 115.700 -0.110 0.000 2.419 198 S HA -0.146 4.321 4.470 -0.004 0.000 0.233 198 S C 1.525 176.226 174.600 0.168 0.000 1.016 198 S CA 0.994 59.178 58.200 -0.027 0.000 0.974 198 S CB -0.409 62.726 63.200 -0.109 0.000 0.786 198 S HN 0.630 nan 8.310 nan 0.000 0.492 199 W N 1.726 122.997 121.300 -0.049 0.000 3.290 199 W HA 0.382 5.041 4.660 -0.002 0.000 0.287 199 W C 0.473 177.095 176.519 0.172 0.000 1.288 199 W CA -0.778 56.575 57.345 0.013 0.000 1.725 199 W CB -1.299 28.046 29.460 -0.192 0.000 1.103 199 W HN 0.318 nan 8.180 nan 0.000 0.670 200 D N -0.303 120.289 120.400 0.320 0.000 2.689 200 D HA -0.240 4.397 4.640 -0.004 0.000 0.237 200 D C -0.088 176.451 176.300 0.398 0.000 1.148 200 D CA 0.578 54.743 54.000 0.275 0.000 0.656 200 D CB -1.460 39.460 40.800 0.199 0.000 1.050 200 D HN -0.186 nan 8.370 nan 0.000 0.426 201 F N 0.219 120.265 119.950 0.160 0.000 2.440 201 F HA 0.549 5.074 4.527 -0.004 0.000 0.323 201 F C 1.525 177.378 175.800 0.088 0.000 1.192 201 F CA -0.551 57.533 58.000 0.139 0.000 1.252 201 F CB 0.132 39.238 39.000 0.177 0.000 1.214 201 F HN 0.097 nan 8.300 nan 0.000 0.578 202 A N 3.234 126.154 122.820 0.166 0.000 2.407 202 A HA 0.316 4.633 4.320 -0.004 0.000 0.248 202 A C -1.521 176.139 177.584 0.127 0.000 1.082 202 A CA -1.020 51.075 52.037 0.096 0.000 0.785 202 A CB -0.396 18.615 19.000 0.018 0.000 1.020 202 A HN 0.556 nan 8.150 nan 0.000 0.489 203 P HA -0.228 nan 4.420 nan 0.000 0.218 203 P C 1.096 178.468 177.300 0.119 0.000 1.148 203 P CA 1.821 64.986 63.100 0.109 0.000 0.822 203 P CB 0.009 31.765 31.700 0.093 0.000 0.784 204 E N -0.495 119.773 120.200 0.113 0.000 2.150 204 E HA -0.043 4.305 4.350 -0.004 0.000 0.193 204 E C 0.842 177.511 176.600 0.115 0.000 0.985 204 E CA 0.571 57.054 56.400 0.139 0.000 0.814 204 E CB -0.690 29.105 29.700 0.160 0.000 0.752 204 E HN 0.003 nan 8.360 nan 0.000 0.466 208 V N 1.541 121.570 119.914 0.193 0.000 2.287 208 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 208 V C 2.306 178.585 176.094 0.309 0.000 1.053 208 V CA 1.998 64.439 62.300 0.236 0.000 1.027 208 V CB -0.424 31.512 31.823 0.189 0.000 0.646 208 V HN 0.219 nan 8.190 nan 0.000 0.447 209 V N -0.208 119.857 119.914 0.252 0.000 2.332 209 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 209 V C 2.422 178.676 176.094 0.268 0.000 1.055 209 V CA 2.409 64.885 62.300 0.293 0.000 1.038 209 V CB -0.534 31.387 31.823 0.164 0.000 0.651 209 V HN 0.656 nan 8.190 nan 0.000 0.450 210 E N -0.390 119.885 120.200 0.125 0.000 2.112 210 E HA -0.116 4.232 4.350 -0.004 0.000 0.190 210 E C 1.985 178.534 176.600 -0.085 0.000 0.979 210 E CA 0.621 57.026 56.400 0.007 0.000 0.814 210 E CB 0.207 29.882 29.700 -0.042 0.000 0.762 210 E HN 0.350 nan 8.360 nan 0.000 0.460 211 R N -0.114 120.346 120.500 -0.067 0.000 2.476 211 R HA 0.044 4.381 4.340 -0.004 0.000 0.276 211 R C 1.669 177.926 176.300 -0.072 0.000 0.941 211 R CA 0.080 56.053 56.100 -0.210 0.000 1.088 211 R CB -0.199 29.847 30.300 -0.424 0.000 1.216 211 R HN 0.416 nan 8.270 nan 0.000 0.533 212 W N 0.518 121.822 121.300 0.006 0.000 2.363 212 W HA -0.016 4.642 4.660 -0.003 0.000 0.296 212 W C 0.818 177.330 176.519 -0.010 0.000 1.212 212 W CA 1.171 58.524 57.345 0.012 0.000 1.260 212 W CB -0.663 28.793 29.460 -0.006 0.000 1.131 212 W HN -0.041 nan 8.180 nan 0.000 0.530 213 A N 0.556 122.719 122.820 -1.095 0.000 2.345 213 A HA 0.042 4.359 4.320 -0.004 0.000 0.225 213 A C 0.351 177.670 177.584 -0.441 0.000 1.243 213 A CA 0.261 51.706 52.037 -0.987 0.000 0.875 213 A CB -0.587 17.497 19.000 -1.526 0.000 0.929 213 A HN 0.078 nan 8.150 nan 0.000 0.502 214 D N 0.955 121.188 120.400 -0.278 0.000 2.483 214 D HA 0.272 4.910 4.640 -0.004 0.000 0.220 214 D C 1.114 177.433 176.300 0.032 0.000 1.173 214 D CA -0.131 53.797 54.000 -0.121 0.000 0.964 214 D CB -0.007 40.705 40.800 -0.147 0.000 1.046 214 D HN 0.327 nan 8.370 nan 0.000 0.517 215 L N 3.328 124.571 121.223 0.032 0.000 2.012 215 L HA -0.099 4.239 4.340 -0.004 0.000 0.210 215 L C -0.395 176.552 176.870 0.128 0.000 1.073 215 L CA 1.012 55.922 54.840 0.117 0.000 0.748 215 L CB -1.540 40.599 42.059 0.134 0.000 0.891 215 L HN 0.323 nan 8.230 nan 0.000 0.431 216 P HA -0.154 nan 4.420 nan 0.000 0.234 216 P C -0.098 177.271 177.300 0.114 0.000 1.167 216 P CA 0.763 63.911 63.100 0.081 0.000 0.763 216 P CB -0.166 31.570 31.700 0.059 0.000 0.835 217 Y N 1.316 121.628 120.300 0.021 0.000 2.350 217 Y HA 0.496 5.043 4.550 -0.004 0.000 0.340 217 Y C -0.495 175.437 175.900 0.054 0.000 1.006 217 Y CA -0.777 57.340 58.100 0.029 0.000 1.166 217 Y CB 0.391 38.865 38.460 0.023 0.000 1.168 217 Y HN -0.242 nan 8.280 nan 0.000 0.502 218 L N 5.990 127.084 121.223 -0.216 0.000 2.676 218 L HA 0.571 4.908 4.340 -0.004 0.000 0.262 218 L C -0.449 176.285 176.870 -0.227 0.000 0.932 218 L CA -0.187 54.588 54.840 -0.108 0.000 0.932 218 L CB 1.567 43.622 42.059 -0.007 0.000 1.355 218 L HN 0.718 nan 8.230 nan 0.000 0.421 219 G N 1.901 110.598 108.800 -0.170 0.000 2.616 219 G HA2 0.282 4.240 3.960 -0.004 0.000 0.268 219 G HA3 0.282 4.240 3.960 -0.004 0.000 0.268 219 G C 0.104 174.953 174.900 -0.085 0.000 1.213 219 G CA -0.070 44.953 45.100 -0.129 0.000 0.926 219 G HN 0.716 nan 8.290 nan 0.000 0.523 220 D N -0.717 119.638 120.400 -0.075 0.000 2.234 220 D HA 0.026 4.664 4.640 -0.004 0.000 0.205 220 D C 0.299 176.361 176.300 -0.397 0.000 0.962 220 D CA 1.096 54.960 54.000 -0.227 0.000 0.855 220 D CB 0.076 40.723 40.800 -0.256 0.000 0.951 220 D HN 0.437 nan 8.370 nan 0.000 0.500 221 H N -0.895 118.165 119.070 -0.016 0.000 2.529 221 H HA 0.386 4.939 4.556 -0.004 0.000 0.348 221 H C -0.226 175.102 175.328 -0.001 0.000 1.152 221 H CA -0.811 55.234 56.048 -0.005 0.000 1.202 221 H CB 1.666 31.429 29.762 0.002 0.000 1.562 221 H HN -0.320 nan 8.280 nan 0.000 0.515 222 V N 2.314 122.283 119.914 0.092 0.000 2.585 222 V HA 0.171 4.289 4.120 -0.004 0.000 0.296 222 V C 0.546 176.659 176.094 0.032 0.000 1.035 222 V CA 0.778 63.093 62.300 0.025 0.000 1.084 222 V CB 0.817 32.614 31.823 -0.043 0.000 0.953 222 V HN 0.864 nan 8.190 nan 0.000 0.483 223 S N 2.669 118.387 115.700 0.030 0.000 3.144 223 S HA 0.436 4.903 4.470 -0.004 0.000 0.325 223 S C 0.549 175.167 174.600 0.031 0.000 1.161 223 S CA -0.454 57.719 58.200 -0.045 0.000 0.920 223 S CB 0.489 63.704 63.200 0.024 0.000 1.340 223 S HN 0.512 nan 8.310 nan 0.000 0.681 224 Y N 1.209 121.605 120.300 0.161 0.000 2.151 224 Y HA -0.086 4.462 4.550 -0.004 0.000 0.284 224 Y C 2.239 178.243 175.900 0.173 0.000 1.166 224 Y CA 1.673 59.867 58.100 0.157 0.000 1.163 224 Y CB -0.486 38.027 38.460 0.088 0.000 0.974 224 Y HN 0.482 nan 8.280 nan 0.000 0.511 225 L N 0.226 121.625 121.223 0.293 0.000 2.013 225 L HA -0.306 4.032 4.340 -0.004 0.000 0.212 225 L C 1.622 178.548 176.870 0.092 0.000 1.073 225 L CA 2.152 57.122 54.840 0.216 0.000 0.753 225 L CB -0.448 41.762 42.059 0.251 0.000 0.890 225 L HN 0.165 nan 8.230 nan 0.000 0.432 226 D N -0.585 119.828 120.400 0.022 0.000 2.158 226 D HA -0.230 4.408 4.640 -0.004 0.000 0.197 226 D C 1.862 177.814 176.300 -0.579 0.000 0.995 226 D CA 1.801 55.627 54.000 -0.289 0.000 0.846 226 D CB -0.284 40.335 40.800 -0.302 0.000 0.941 226 D HN 0.369 nan 8.370 nan 0.000 0.456 227 F N 0.246 120.066 119.950 -0.216 0.000 2.163 227 F HA -0.038 4.487 4.527 -0.003 0.000 0.297 227 F C 2.222 177.909 175.800 -0.187 0.000 1.094 227 F CA 0.378 58.258 58.000 -0.201 0.000 1.290 227 F CB -0.200 38.729 39.000 -0.119 0.000 1.017 227 F HN -0.060 nan 8.300 nan 0.000 0.483 228 I N 0.178 120.754 120.570 0.010 0.000 2.202 228 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 228 I C 2.503 178.513 176.117 -0.178 0.000 1.091 228 I CA 1.354 62.567 61.300 -0.145 0.000 1.368 228 I CB -1.197 36.683 38.000 -0.200 0.000 1.058 228 I HN 0.141 nan 8.210 nan 0.000 0.410 229 R N 1.038 121.463 120.500 -0.124 0.000 2.066 229 R HA -0.131 4.206 4.340 -0.004 0.000 0.232 229 R C 2.406 178.583 176.300 -0.205 0.000 1.131 229 R CA 1.664 57.694 56.100 -0.117 0.000 0.955 229 R CB -0.186 30.087 30.300 -0.045 0.000 0.851 229 R HN 0.285 nan 8.270 nan 0.000 0.432 230 A N 0.845 123.420 122.820 -0.408 0.000 1.917 230 A HA -0.195 4.123 4.320 -0.004 0.000 0.219 230 A C 2.368 179.934 177.584 -0.031 0.000 1.182 230 A CA 2.011 53.892 52.037 -0.260 0.000 0.633 230 A CB -0.900 17.778 19.000 -0.536 0.000 0.819 230 A HN 0.575 nan 8.150 nan 0.000 0.448 231 A N -0.375 122.402 122.820 -0.071 0.000 1.898 231 A HA 0.192 4.509 4.320 -0.004 0.000 0.216 231 A C 2.514 180.127 177.584 0.048 0.000 1.181 231 A CA 2.033 54.084 52.037 0.024 0.000 0.620 231 A CB -1.023 17.977 19.000 -0.001 0.000 0.819 231 A HN 1.121 nan 8.150 nan 0.000 0.442 232 A N -1.008 121.778 122.820 -0.057 0.000 1.908 232 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 232 A C 1.928 179.512 177.584 -0.001 0.000 1.181 232 A CA 1.648 53.652 52.037 -0.056 0.000 0.627 232 A CB -0.733 18.242 19.000 -0.041 0.000 0.818 232 A HN 0.441 nan 8.150 nan 0.000 0.445 233 F N -1.687 118.314 119.950 0.085 0.000 2.113 233 F HA -0.114 4.411 4.527 -0.004 0.000 0.297 233 F C 2.242 178.081 175.800 0.065 0.000 1.103 233 F CA 1.283 59.331 58.000 0.081 0.000 1.248 233 F CB -1.157 37.893 39.000 0.083 0.000 0.999 233 F HN 0.441 nan 8.300 nan 0.000 0.475 234 Y N 1.287 121.673 120.300 0.142 0.000 2.165 234 Y HA -0.264 4.283 4.550 -0.004 0.000 0.286 234 Y C 2.598 178.521 175.900 0.038 0.000 1.155 234 Y CA 2.152 60.273 58.100 0.035 0.000 1.164 234 Y CB -0.965 37.450 38.460 -0.075 0.000 0.978 234 Y HN 0.120 nan 8.280 nan 0.000 0.513 235 T N -3.314 111.190 114.554 -0.084 0.000 3.100 235 T HA 0.300 4.648 4.350 -0.004 0.000 0.253 235 T C 1.660 176.315 174.700 -0.074 0.000 1.118 235 T CA 0.601 62.607 62.100 -0.157 0.000 1.058 235 T CB -0.426 68.448 68.868 0.010 0.000 0.953 235 T HN 0.743 nan 8.240 nan 0.000 0.515 236 G N 1.233 110.029 108.800 -0.008 0.000 2.176 236 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.253 236 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.253 236 G C 0.601 175.540 174.900 0.065 0.000 0.979 236 G CA 0.500 45.622 45.100 0.037 0.000 0.641 236 G HN 0.561 nan 8.290 nan 0.000 0.530 237 E N -0.469 119.770 120.200 0.065 0.000 2.077 237 E HA 0.034 4.381 4.350 -0.004 0.000 0.193 237 E C 1.008 177.692 176.600 0.139 0.000 0.989 237 E CA 0.474 56.937 56.400 0.106 0.000 0.800 237 E CB -0.070 29.692 29.700 0.105 0.000 0.746 237 E HN 0.580 nan 8.360 nan 0.000 0.452 238 L N 2.067 123.332 121.223 0.070 0.000 2.265 238 L HA 0.300 4.637 4.340 -0.004 0.000 0.288 238 L C -0.228 176.727 176.870 0.141 0.000 1.058 238 L CA -0.540 54.294 54.840 -0.010 0.000 0.809 238 L CB 1.201 42.967 42.059 -0.488 0.000 1.179 238 L HN -0.087 nan 8.230 nan 0.000 0.429 239 R N 2.322 122.912 120.500 0.151 0.000 2.265 239 R HA 0.398 4.735 4.340 -0.004 0.000 0.314 239 R C 0.471 176.910 176.300 0.231 0.000 1.053 239 R CA 0.147 56.346 56.100 0.166 0.000 0.931 239 R CB 1.290 31.653 30.300 0.105 0.000 1.024 239 R HN 0.748 nan 8.270 nan 0.000 0.457 240 A N 2.278 125.228 122.820 0.218 0.000 2.456 240 A HA 0.397 4.714 4.320 -0.004 0.000 0.237 240 A C 1.208 178.829 177.584 0.061 0.000 1.217 240 A CA 0.376 52.504 52.037 0.151 0.000 0.962 240 A CB -0.179 18.862 19.000 0.068 0.000 1.079 240 A HN 0.837 nan 8.150 nan 0.000 0.536 241 G N 1.256 110.092 108.800 0.060 0.000 2.672 241 G HA2 -0.472 3.485 3.960 -0.004 0.000 0.324 241 G HA3 -0.472 3.485 3.960 -0.004 0.000 0.324 241 G C 0.788 175.697 174.900 0.014 0.000 1.286 241 G CA 0.981 46.102 45.100 0.034 0.000 1.004 241 G HN 0.463 nan 8.290 nan 0.000 0.548 242 N N 1.747 120.450 118.700 0.006 0.000 2.430 242 N HA 0.014 4.752 4.740 -0.004 0.000 0.186 242 N C 1.723 177.220 175.510 -0.021 0.000 1.032 242 N CA 1.591 54.638 53.050 -0.005 0.000 0.893 242 N CB 0.011 38.495 38.487 -0.005 0.000 0.957 242 N HN 0.555 nan 8.380 nan 0.000 0.442 243 E N -0.259 119.922 120.200 -0.031 0.000 2.465 243 E HA 0.019 4.367 4.350 -0.004 0.000 0.191 243 E C 1.466 177.999 176.600 -0.112 0.000 1.053 243 E CA -0.198 56.163 56.400 -0.066 0.000 0.869 243 E CB -0.072 29.586 29.700 -0.071 0.000 0.977 243 E HN 0.277 nan 8.360 nan 0.000 0.483 244 L N 1.933 123.107 121.223 -0.081 0.000 1.956 244 L HA -0.224 4.113 4.340 -0.004 0.000 0.216 244 L C 1.987 178.778 176.870 -0.132 0.000 1.073 244 L CA 2.047 56.822 54.840 -0.108 0.000 0.762 244 L CB -0.441 41.603 42.059 -0.026 0.000 0.889 244 L HN 0.023 nan 8.230 nan 0.000 0.433 245 E N -1.003 119.152 120.200 -0.075 0.000 2.130 245 E HA -0.336 4.011 4.350 -0.004 0.000 0.196 245 E C 2.145 178.690 176.600 -0.092 0.000 0.998 245 E CA 1.656 58.017 56.400 -0.065 0.000 0.806 245 E CB -0.153 29.522 29.700 -0.041 0.000 0.738 245 E HN 0.665 nan 8.360 nan 0.000 0.459 246 Q N 0.350 120.086 119.800 -0.108 0.000 2.050 246 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 246 Q C 2.154 178.051 176.000 -0.173 0.000 0.980 246 Q CA 1.073 56.804 55.803 -0.119 0.000 0.840 246 Q CB 0.175 28.851 28.738 -0.103 0.000 0.898 246 Q HN 0.040 nan 8.270 nan 0.000 0.424 247 R N 0.276 120.613 120.500 -0.271 0.000 2.081 247 R HA -0.095 4.242 4.340 -0.004 0.000 0.235 247 R C 2.290 178.446 176.300 -0.240 0.000 1.131 247 R CA 1.029 56.874 56.100 -0.425 0.000 0.960 247 R CB -0.861 28.798 30.300 -1.068 0.000 0.856 247 R HN 0.371 nan 8.270 nan 0.000 0.436 248 L N 0.474 121.599 121.223 -0.162 0.000 2.291 248 L HA -0.121 4.217 4.340 -0.004 0.000 0.214 248 L C 1.923 178.809 176.870 0.026 0.000 1.120 248 L CA 1.045 55.906 54.840 0.035 0.000 0.799 248 L CB -0.362 41.699 42.059 0.003 0.000 0.925 248 L HN 0.107 nan 8.230 nan 0.000 0.446 249 D N -0.297 120.064 120.400 -0.064 0.000 2.219 249 D HA -0.146 4.492 4.640 -0.004 0.000 0.205 249 D C 2.142 178.367 176.300 -0.124 0.000 0.970 249 D CA 0.687 54.643 54.000 -0.073 0.000 0.851 249 D CB 0.253 41.005 40.800 -0.079 0.000 0.943 249 D HN -0.000 nan 8.370 nan 0.000 0.488 250 V N 0.031 119.813 119.914 -0.220 0.000 2.324 250 V HA -0.261 3.857 4.120 -0.004 0.000 0.250 250 V C 1.960 177.769 176.094 -0.475 0.000 1.060 250 V CA 1.539 63.600 62.300 -0.400 0.000 1.042 250 V CB -0.641 30.819 31.823 -0.604 0.000 0.650 250 V HN 0.234 nan 8.190 nan 0.000 0.450 251 F N -0.815 119.082 119.950 -0.088 0.000 2.234 251 F HA -0.018 4.507 4.527 -0.004 0.000 0.296 251 F C 2.258 177.998 175.800 -0.101 0.000 1.089 251 F CA 0.776 58.708 58.000 -0.115 0.000 1.343 251 F CB -0.982 37.936 39.000 -0.138 0.000 1.040 251 F HN -0.092 nan 8.300 nan 0.000 0.498 252 V N 0.580 120.523 119.914 0.050 0.000 2.282 252 V HA -0.340 3.778 4.120 -0.004 0.000 0.249 252 V C 2.220 178.317 176.094 0.005 0.000 1.057 252 V CA 1.959 64.272 62.300 0.020 0.000 1.032 252 V CB -0.628 31.192 31.823 -0.004 0.000 0.645 252 V HN 0.288 nan 8.190 nan 0.000 0.447 253 K N -0.448 119.929 120.400 -0.039 0.000 2.442 253 K HA -0.077 4.241 4.320 -0.004 0.000 0.198 253 K C 1.994 178.568 176.600 -0.043 0.000 1.042 253 K CA 0.825 57.084 56.287 -0.047 0.000 0.958 253 K CB -0.140 32.311 32.500 -0.081 0.000 0.766 253 K HN 0.426 nan 8.250 nan 0.000 0.474 254 R N -0.689 119.786 120.500 -0.042 0.000 2.334 254 R HA 0.057 4.394 4.340 -0.004 0.000 0.216 254 R C 0.881 177.206 176.300 0.041 0.000 0.905 254 R CA 0.469 56.553 56.100 -0.026 0.000 1.064 254 R CB 0.754 31.023 30.300 -0.051 0.000 1.046 254 R HN 0.322 nan 8.270 nan 0.000 0.508 255 G N 0.484 109.333 108.800 0.083 0.000 2.179 255 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.220 255 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.220 255 G C -0.182 174.914 174.900 0.326 0.000 0.990 255 G CA -0.602 44.610 45.100 0.187 0.000 0.646 255 G HN 0.053 nan 8.290 nan 0.000 0.517 256 L N 2.426 123.747 121.223 0.164 0.000 2.380 256 L HA 0.413 4.751 4.340 -0.004 0.000 0.273 256 L C -1.228 175.709 176.870 0.111 0.000 1.138 256 L CA -1.512 53.386 54.840 0.097 0.000 0.832 256 L CB 0.507 42.432 42.059 -0.223 0.000 1.124 256 L HN -0.025 nan 8.230 nan 0.000 0.454 257 P HA 0.022 nan 4.420 nan 0.000 0.230 257 P C 0.058 177.306 177.300 -0.086 0.000 1.791 257 P CA 0.108 63.241 63.100 0.056 0.000 1.020 257 P CB -0.048 31.716 31.700 0.107 0.000 1.977 258 V N -0.823 119.033 119.914 -0.095 0.000 2.915 258 V HA 0.223 4.341 4.120 -0.004 0.000 0.364 258 V C 0.704 176.728 176.094 -0.115 0.000 1.354 258 V CA -0.499 61.697 62.300 -0.174 0.000 1.213 258 V CB -0.488 31.244 31.823 -0.151 0.000 1.268 258 V HN 0.301 nan 8.190 nan 0.000 0.557 259 S N 0.513 116.163 115.700 -0.083 0.000 2.589 259 S HA 0.410 4.877 4.470 -0.004 0.000 0.265 259 S C -1.218 173.340 174.600 -0.071 0.000 1.342 259 S CA -0.336 57.830 58.200 -0.057 0.000 1.005 259 S CB 0.935 64.115 63.200 -0.034 0.000 0.909 259 S HN 0.297 nan 8.310 nan 0.000 0.555 260 P HA -0.082 nan 4.420 nan 0.000 0.216 260 P C 1.037 178.323 177.300 -0.024 0.000 1.150 260 P CA 1.250 64.336 63.100 -0.024 0.000 0.837 260 P CB -0.006 31.692 31.700 -0.003 0.000 0.786 261 E N -0.522 119.665 120.200 -0.021 0.000 2.077 261 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 261 E C 1.794 178.382 176.600 -0.020 0.000 0.989 261 E CA 1.161 57.556 56.400 -0.008 0.000 0.800 261 E CB -0.980 28.718 29.700 -0.003 0.000 0.746 261 E HN 0.292 nan 8.360 nan 0.000 0.452 262 D N 0.078 120.444 120.400 -0.057 0.000 2.117 262 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 262 D C 1.829 178.035 176.300 -0.157 0.000 0.987 262 D CA 0.868 54.818 54.000 -0.084 0.000 0.829 262 D CB -0.074 40.653 40.800 -0.121 0.000 0.961 262 D HN 0.203 nan 8.370 nan 0.000 0.460 263 L N 0.159 121.222 121.223 -0.267 0.000 2.478 263 L HA 0.062 4.400 4.340 -0.004 0.000 0.223 263 L C 2.212 179.067 176.870 -0.024 0.000 1.140 263 L CA 0.569 55.121 54.840 -0.481 0.000 0.842 263 L CB -0.045 41.706 42.059 -0.514 0.000 0.953 263 L HN 0.016 nan 8.230 nan 0.000 0.452 264 G N -0.846 107.976 108.800 0.038 0.000 3.088 264 G HA2 -0.021 3.937 3.960 -0.004 0.000 0.217 264 G HA3 -0.021 3.937 3.960 -0.004 0.000 0.217 264 G C 0.671 175.649 174.900 0.131 0.000 1.159 264 G CA 0.207 45.376 45.100 0.116 0.000 0.760 264 G HN 0.364 nan 8.290 nan 0.000 0.550 265 S N 0.057 115.836 115.700 0.132 0.000 2.592 265 S HA 0.208 4.676 4.470 -0.004 0.000 0.271 265 S C 0.630 175.316 174.600 0.143 0.000 1.326 265 S CA -0.407 57.865 58.200 0.119 0.000 1.024 265 S CB 1.717 64.977 63.200 0.100 0.000 0.921 265 S HN 0.026 nan 8.310 nan 0.000 0.527 266 D N 1.789 122.249 120.400 0.101 0.000 2.117 266 D HA -0.078 4.560 4.640 -0.004 0.000 0.197 266 D C 2.232 178.576 176.300 0.073 0.000 0.987 266 D CA 1.739 55.790 54.000 0.085 0.000 0.829 266 D CB -0.842 39.994 40.800 0.060 0.000 0.961 266 D HN 0.729 nan 8.370 nan 0.000 0.460 267 A N 0.634 123.501 122.820 0.080 0.000 1.892 267 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 267 A C 2.125 179.764 177.584 0.091 0.000 1.188 267 A CA 1.368 53.448 52.037 0.072 0.000 0.631 267 A CB -0.998 18.049 19.000 0.078 0.000 0.822 267 A HN 0.277 nan 8.150 nan 0.000 0.447 268 F N 0.333 120.277 119.950 -0.010 0.000 2.084 268 F HA -0.055 4.470 4.527 -0.004 0.000 0.296 268 F C 1.925 177.719 175.800 -0.010 0.000 1.111 268 F CA 1.667 59.642 58.000 -0.042 0.000 1.224 268 F CB -0.466 38.467 39.000 -0.111 0.000 0.991 268 F HN 0.124 nan 8.300 nan 0.000 0.471 269 L N 0.040 121.144 121.223 -0.198 0.000 2.056 269 L HA -0.200 4.137 4.340 -0.004 0.000 0.207 269 L C 2.205 178.984 176.870 -0.152 0.000 1.078 269 L CA 1.397 56.089 54.840 -0.247 0.000 0.749 269 L CB -0.826 41.307 42.059 0.124 0.000 0.901 269 L HN 0.103 nan 8.230 nan 0.000 0.433 270 D N -0.804 119.578 120.400 -0.030 0.000 2.097 270 D HA -0.171 4.467 4.640 -0.004 0.000 0.195 270 D C 2.386 178.649 176.300 -0.062 0.000 0.989 270 D CA 1.363 55.371 54.000 0.012 0.000 0.827 270 D CB -0.072 40.736 40.800 0.012 0.000 0.966 270 D HN 0.071 nan 8.370 nan 0.000 0.456 271 S N -0.702 114.927 115.700 -0.119 0.000 2.368 271 S HA -0.173 4.295 4.470 -0.004 0.000 0.224 271 S C 1.873 176.370 174.600 -0.172 0.000 1.029 271 S CA 0.535 58.656 58.200 -0.132 0.000 0.988 271 S CB -0.378 62.751 63.200 -0.119 0.000 0.838 271 S HN 0.283 nan 8.310 nan 0.000 0.462 272 Y N 1.977 121.978 120.300 -0.498 0.000 2.081 272 Y HA -0.265 4.283 4.550 -0.004 0.000 0.280 272 Y C 2.001 177.680 175.900 -0.369 0.000 1.163 272 Y CA 2.375 60.129 58.100 -0.577 0.000 1.135 272 Y CB -1.165 36.624 38.460 -1.118 0.000 0.970 272 Y HN 0.505 nan 8.280 nan 0.000 0.498 273 H N -1.676 117.155 119.070 -0.398 0.000 2.357 273 H HA -0.104 4.449 4.556 -0.004 0.000 0.301 273 H C 2.627 177.805 175.328 -0.249 0.000 1.082 273 H CA 1.471 57.279 56.048 -0.400 0.000 1.342 273 H CB -0.252 29.365 29.762 -0.242 0.000 1.389 273 H HN 0.358 nan 8.280 nan 0.000 0.511 274 S N 0.180 115.843 115.700 -0.060 0.000 2.368 274 S HA -0.121 4.347 4.470 -0.004 0.000 0.225 274 S C 2.071 176.629 174.600 -0.069 0.000 1.030 274 S CA 1.138 59.303 58.200 -0.058 0.000 0.999 274 S CB -0.252 62.916 63.200 -0.055 0.000 0.844 274 S HN 0.327 nan 8.310 nan 0.000 0.459 275 I N 1.212 121.737 120.570 -0.074 0.000 2.202 275 I HA -0.125 4.042 4.170 -0.004 0.000 0.242 275 I C 2.643 178.785 176.117 0.042 0.000 1.091 275 I CA 1.355 62.650 61.300 -0.008 0.000 1.368 275 I CB -0.385 37.625 38.000 0.016 0.000 1.058 275 I HN 0.326 nan 8.210 nan 0.000 0.410 276 K N 1.564 121.926 120.400 -0.063 0.000 2.009 276 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 276 K C 2.215 178.798 176.600 -0.027 0.000 1.049 276 K CA 1.818 58.061 56.287 -0.075 0.000 0.929 276 K CB -0.199 32.128 32.500 -0.288 0.000 0.714 276 K HN 0.293 nan 8.250 nan 0.000 0.440 277 A N 0.850 123.634 122.820 -0.060 0.000 1.978 277 A HA -0.174 4.143 4.320 -0.004 0.000 0.220 277 A C 2.080 179.635 177.584 -0.049 0.000 1.170 277 A CA 2.185 54.195 52.037 -0.046 0.000 0.636 277 A CB -0.790 18.178 19.000 -0.054 0.000 0.810 277 A HN 0.611 nan 8.150 nan 0.000 0.448 278 S N -1.873 113.777 115.700 -0.084 0.000 2.442 278 S HA -0.140 4.328 4.470 -0.004 0.000 0.236 278 S C 1.536 175.948 174.600 -0.313 0.000 1.007 278 S CA 1.293 59.375 58.200 -0.198 0.000 0.965 278 S CB -0.630 62.411 63.200 -0.265 0.000 0.773 278 S HN 0.575 nan 8.310 nan 0.000 0.504 279 Y N 1.638 121.934 120.300 -0.007 0.000 2.462 279 Y HA 0.452 4.999 4.550 -0.004 0.000 0.261 279 Y C 1.283 177.219 175.900 0.060 0.000 1.146 279 Y CA -0.565 57.552 58.100 0.028 0.000 1.283 279 Y CB 0.151 38.593 38.460 -0.031 0.000 1.090 279 Y HN 0.372 nan 8.280 nan 0.000 0.526 280 E N 0.000 120.271 120.200 0.119 0.000 2.725 280 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 280 E CA 0.000 56.458 56.400 0.097 0.000 0.976 280 E CB 0.000 29.724 29.700 0.040 0.000 0.812 280 E HN 0.000 nan 8.360 nan 0.000 0.440