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 3n40_1_P DATA FIRST_RESID 5 DATA SEQUENCE PVMcLLANTT FPcSQPPcTP ccYEKEPEET LRMLEDNVMR PGYYQLLQAS DATA SEQUENCE LTcSPHRQRE STKDNFNVYK ATRPYLAHcP DcGEGHScHS PVALERIRNE DATA SEQUENCE ATDGTLKIQV SLQIGIKTDD SHDWTKLRYM DNHMPADAER AGLFVRTSAP DATA SEQUENCE cTITGTMGHF ILARcPKGET LTVGFTDSRK ISHScTHPFH HDPPVIGREK DATA SEQUENCE FHSRPQHGKE LPcSTYVQST AATTEEIEVH MPPDTPDRTL MSQQSGNVKI DATA SEQUENCE TVNGQTVRYK cNcGGSNEGL TTTDKVINNc KVDQcHAAVT NHKKWQYNSP DATA SEQUENCE LVPRNAELGD RKGKIHIPFP LANVTcRVPK ARNPTVTYGK NQVIMLLYPD DATA SEQUENCE HPTLLSYRNM GEEPNYQEEW VMHKKEVVLT VPTEGLEVTW GNNEPYKYWP DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.288 177.300 -0.020 0.000 1.155 5 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 5 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 6 V N 3.421 123.319 119.914 -0.027 0.000 2.406 6 V HA 0.521 4.740 4.120 0.164 0.000 0.272 6 V C 0.406 176.451 176.094 -0.082 0.000 1.043 6 V CA -0.221 62.054 62.300 -0.043 0.000 0.915 6 V CB 1.104 32.909 31.823 -0.031 0.000 0.988 6 V HN 0.502 nan 8.190 nan 0.000 0.466 7 M N 3.882 123.418 119.600 -0.106 0.000 2.336 7 M HA 0.480 5.058 4.480 0.164 0.000 0.342 7 M C -0.462 175.677 176.300 -0.268 0.000 1.128 7 M CA -0.071 55.121 55.300 -0.181 0.000 1.016 7 M CB 1.350 33.876 32.600 -0.123 0.000 1.665 7 M HN 0.651 nan 8.290 nan 0.000 0.445 8 c N 3.023 121.298 118.600 -0.541 0.000 2.630 8 c HA 0.847 5.516 4.570 0.164 0.000 0.346 8 c C -0.265 173.436 174.090 -0.647 0.000 1.245 8 c CA -0.764 55.175 56.329 -0.651 0.000 1.804 8 c CB 2.006 43.992 42.510 -0.874 0.000 2.279 8 c HN 0.832 nan 8.230 nan 0.000 0.498 9 L N 2.015 123.088 121.223 -0.251 0.000 2.346 9 L HA 0.806 5.245 4.340 0.164 0.000 0.276 9 L C -0.833 176.220 176.870 0.305 0.000 1.006 9 L CA -0.483 54.377 54.840 0.034 0.000 0.817 9 L CB 1.013 43.089 42.059 0.028 0.000 1.272 9 L HN 0.317 nan 8.230 nan 0.000 0.421 10 L N 3.640 125.078 121.223 0.358 0.000 2.518 10 L HA 0.795 5.233 4.340 0.164 0.000 0.262 10 L C 0.410 177.357 176.870 0.129 0.000 0.982 10 L CA 0.600 55.592 54.840 0.252 0.000 0.873 10 L CB 0.893 43.058 42.059 0.177 0.000 1.198 10 L HN 0.943 nan 8.230 nan 0.000 0.427 11 A N 4.309 127.180 122.820 0.085 0.000 5.042 11 A HA -0.384 4.034 4.320 0.164 0.000 0.334 11 A C 1.042 178.656 177.584 0.050 0.000 1.811 11 A CA 1.858 53.926 52.037 0.051 0.000 0.704 11 A CB -1.661 17.357 19.000 0.031 0.000 1.410 11 A HN 1.282 nan 8.150 nan 0.000 0.386 12 N N 1.008 119.734 118.700 0.044 0.000 2.230 12 N HA 0.232 5.070 4.740 0.164 0.000 0.202 12 N C 0.252 175.792 175.510 0.050 0.000 1.119 12 N CA 1.537 54.609 53.050 0.038 0.000 0.851 12 N CB -0.219 38.282 38.487 0.025 0.000 0.990 12 N HN 1.393 nan 8.380 nan 0.000 0.497 13 T N -1.914 112.687 114.554 0.078 0.000 2.942 13 T HA 0.656 5.105 4.350 0.164 0.000 0.289 13 T C -0.234 174.557 174.700 0.152 0.000 1.044 13 T CA -0.577 61.586 62.100 0.105 0.000 1.023 13 T CB 1.869 70.803 68.868 0.110 0.000 1.123 13 T HN 0.182 nan 8.240 nan 0.000 0.512 14 T N 0.458 115.093 114.554 0.135 0.000 2.856 14 T HA 0.782 5.230 4.350 0.164 0.000 0.283 14 T C -0.692 174.113 174.700 0.176 0.000 1.008 14 T CA -0.870 61.281 62.100 0.086 0.000 0.997 14 T CB 0.922 69.795 68.868 0.007 0.000 0.992 14 T HN 0.955 nan 8.240 nan 0.000 0.454 15 F N -0.805 119.149 119.950 0.006 0.000 2.662 15 F HA 0.806 5.432 4.527 0.164 0.000 0.312 15 F C -3.372 172.430 175.800 0.003 0.000 1.113 15 F CA -3.146 54.857 58.000 0.004 0.000 0.951 15 F CB 0.467 39.469 39.000 0.003 0.000 1.344 15 F HN 0.327 nan 8.300 nan 0.000 0.462 16 P HA 0.185 nan 4.420 nan 0.000 0.276 16 P C 0.338 177.656 177.300 0.030 0.000 1.243 16 P CA -0.231 62.880 63.100 0.018 0.000 0.768 16 P CB 0.920 32.660 31.700 0.068 0.000 0.856 17 c N 2.060 120.579 118.600 -0.135 0.000 2.385 17 c HA -0.186 4.482 4.570 0.164 0.000 0.275 17 c C 2.694 176.818 174.090 0.057 0.000 1.207 17 c CA 2.208 58.479 56.329 -0.098 0.000 1.760 17 c CB -1.810 40.631 42.510 -0.114 0.000 2.051 17 c HN 0.675 nan 8.230 nan 0.000 0.467 18 S N -0.497 115.225 115.700 0.038 0.000 2.515 18 S HA -0.069 4.499 4.470 0.164 0.000 0.231 18 S C 0.790 175.433 174.600 0.070 0.000 0.987 18 S CA 0.782 59.003 58.200 0.035 0.000 0.936 18 S CB -0.401 62.806 63.200 0.011 0.000 0.766 18 S HN 0.813 nan 8.310 nan 0.000 0.528 19 Q N 2.244 122.126 119.800 0.136 0.000 2.943 19 Q HA 0.376 4.814 4.340 0.164 0.000 0.327 19 Q C -2.784 173.315 176.000 0.165 0.000 0.937 19 Q CA -2.114 53.765 55.803 0.126 0.000 0.914 19 Q CB 1.521 30.316 28.738 0.096 0.000 1.339 19 Q HN 0.411 nan 8.270 nan 0.000 0.417 20 P HA 0.078 nan 4.420 nan 0.000 0.275 20 P C -2.090 175.068 177.300 -0.236 0.000 1.228 20 P CA -1.161 61.809 63.100 -0.216 0.000 0.786 20 P CB 0.869 32.502 31.700 -0.111 0.000 0.927 21 P HA -0.085 nan 4.420 nan 0.000 0.226 21 P C 1.167 178.392 177.300 -0.126 0.000 1.153 21 P CA 0.855 63.835 63.100 -0.201 0.000 0.777 21 P CB -0.436 31.128 31.700 -0.225 0.000 0.794 22 c N -1.788 116.733 118.600 -0.131 0.000 2.456 22 c HA 0.059 4.727 4.570 0.164 0.000 0.279 22 c C 1.453 175.526 174.090 -0.028 0.000 1.427 22 c CA 0.173 56.458 56.329 -0.073 0.000 1.778 22 c CB -2.429 40.036 42.510 -0.074 0.000 1.842 22 c HN 0.278 nan 8.230 nan 0.000 0.531 23 T N 1.094 115.635 114.554 -0.022 0.000 2.934 23 T HA 0.412 4.860 4.350 0.164 0.000 0.306 23 T C -1.736 172.986 174.700 0.036 0.000 1.042 23 T CA -0.484 61.620 62.100 0.007 0.000 1.145 23 T CB 0.104 68.973 68.868 0.002 0.000 0.982 23 T HN 0.530 nan 8.240 nan 0.000 0.544 24 P HA 0.340 nan 4.420 nan 0.000 0.280 24 P C -0.323 177.005 177.300 0.045 0.000 1.272 24 P CA -0.778 62.337 63.100 0.024 0.000 0.819 24 P CB 0.374 32.057 31.700 -0.029 0.000 1.122 25 c N -0.690 117.939 118.600 0.048 0.000 3.896 25 c HA -0.126 4.542 4.570 0.164 0.000 0.300 25 c C 2.151 176.276 174.090 0.059 0.000 1.322 25 c CA -0.253 56.116 56.329 0.065 0.000 2.130 25 c CB -3.338 39.211 42.510 0.064 0.000 1.363 25 c HN 0.666 nan 8.230 nan 0.000 0.642 26 c N -0.632 118.003 118.600 0.058 0.000 2.393 26 c HA -0.192 4.477 4.570 0.164 0.000 0.276 26 c C 2.475 176.588 174.090 0.038 0.000 1.215 26 c CA 2.064 58.413 56.329 0.034 0.000 1.743 26 c CB -1.002 41.526 42.510 0.030 0.000 2.044 26 c HN 0.870 nan 8.230 nan 0.000 0.464 27 Y N 1.748 122.027 120.300 -0.034 0.000 2.200 27 Y HA -0.165 4.483 4.550 0.164 0.000 0.290 27 Y C 2.316 178.196 175.900 -0.033 0.000 1.137 27 Y CA 2.081 60.151 58.100 -0.051 0.000 1.163 27 Y CB -0.325 38.102 38.460 -0.055 0.000 0.988 27 Y HN 0.332 nan 8.280 nan 0.000 0.518 28 E N 0.233 120.469 120.200 0.059 0.000 2.077 28 E HA -0.177 4.271 4.350 0.164 0.000 0.193 28 E C 2.077 178.633 176.600 -0.075 0.000 0.989 28 E CA 1.665 58.065 56.400 -0.000 0.000 0.800 28 E CB -0.088 29.648 29.700 0.061 0.000 0.746 28 E HN 0.428 nan 8.360 nan 0.000 0.452 29 K N 0.001 120.367 120.400 -0.057 0.000 1.984 29 K HA -0.017 4.401 4.320 0.164 0.000 0.209 29 K C 0.154 176.692 176.600 -0.104 0.000 1.046 29 K CA 0.965 57.215 56.287 -0.062 0.000 0.934 29 K CB 0.240 32.719 32.500 -0.036 0.000 0.717 29 K HN -0.045 nan 8.250 nan 0.000 0.438 30 E N 0.050 120.169 120.200 -0.135 0.000 2.675 30 E HA 0.122 4.570 4.350 0.164 0.000 0.236 30 E C -2.209 174.241 176.600 -0.250 0.000 1.059 30 E CA -1.729 54.578 56.400 -0.156 0.000 0.775 30 E CB 1.548 31.187 29.700 -0.102 0.000 1.356 30 E HN 0.062 nan 8.360 nan 0.000 0.403 31 P HA -0.178 nan 4.420 nan 0.000 0.216 31 P C 1.320 178.433 177.300 -0.312 0.000 1.153 31 P CA 1.071 63.755 63.100 -0.694 0.000 0.848 31 P CB 0.769 31.917 31.700 -0.920 0.000 0.787 32 E N 0.388 120.482 120.200 -0.177 0.000 2.031 32 E HA -0.198 4.251 4.350 0.164 0.000 0.193 32 E C 2.101 178.659 176.600 -0.071 0.000 0.994 32 E CA 1.066 57.420 56.400 -0.077 0.000 0.800 32 E CB -0.216 29.466 29.700 -0.031 0.000 0.752 32 E HN 0.234 nan 8.360 nan 0.000 0.447 33 E N -0.445 119.708 120.200 -0.078 0.000 2.085 33 E HA -0.165 4.284 4.350 0.164 0.000 0.194 33 E C 2.108 178.680 176.600 -0.046 0.000 0.994 33 E CA 1.676 58.042 56.400 -0.056 0.000 0.801 33 E CB -0.023 29.640 29.700 -0.061 0.000 0.743 33 E HN 0.290 nan 8.360 nan 0.000 0.453 34 T N 1.551 116.065 114.554 -0.066 0.000 2.708 34 T HA -0.115 4.334 4.350 0.164 0.000 0.266 34 T C 1.988 176.651 174.700 -0.062 0.000 1.037 34 T CA 0.825 62.901 62.100 -0.041 0.000 1.146 34 T CB -0.190 68.674 68.868 -0.006 0.000 0.865 34 T HN 0.094 nan 8.240 nan 0.000 0.435 35 L N 0.317 121.454 121.223 -0.144 0.000 2.083 35 L HA -0.064 4.375 4.340 0.164 0.000 0.209 35 L C 3.030 179.921 176.870 0.035 0.000 1.083 35 L CA 1.064 55.739 54.840 -0.276 0.000 0.752 35 L CB -0.505 41.264 42.059 -0.485 0.000 0.899 35 L HN 0.090 nan 8.230 nan 0.000 0.433 36 R N -0.150 120.376 120.500 0.043 0.000 2.081 36 R HA -0.171 4.267 4.340 0.164 0.000 0.235 36 R C 2.159 178.526 176.300 0.112 0.000 1.131 36 R CA 1.546 57.697 56.100 0.086 0.000 0.960 36 R CB -0.631 29.689 30.300 0.033 0.000 0.856 36 R HN 0.417 nan 8.270 nan 0.000 0.436 37 M N 0.574 120.228 119.600 0.090 0.000 2.117 37 M HA -0.157 4.421 4.480 0.164 0.000 0.262 37 M C 2.038 178.451 176.300 0.189 0.000 1.065 37 M CA 1.617 56.991 55.300 0.123 0.000 1.114 37 M CB -0.068 32.585 32.600 0.089 0.000 1.361 37 M HN 0.053 nan 8.290 nan 0.000 0.408 38 L N 0.031 121.382 121.223 0.214 0.000 2.046 38 L HA -0.209 4.229 4.340 0.164 0.000 0.208 38 L C 2.224 179.380 176.870 0.478 0.000 1.077 38 L CA 1.510 56.568 54.840 0.363 0.000 0.747 38 L CB -0.662 41.640 42.059 0.405 0.000 0.896 38 L HN 0.356 nan 8.230 nan 0.000 0.432 39 E N -0.108 120.334 120.200 0.403 0.000 2.110 39 E HA -0.216 4.233 4.350 0.164 0.000 0.193 39 E C 1.558 178.250 176.600 0.153 0.000 0.988 39 E CA 1.176 57.743 56.400 0.278 0.000 0.804 39 E CB -0.011 29.851 29.700 0.270 0.000 0.745 39 E HN 0.443 nan 8.360 nan 0.000 0.458 40 D N 0.151 120.643 120.400 0.152 0.000 2.312 40 D HA -0.052 4.687 4.640 0.164 0.000 0.211 40 D C 0.852 177.209 176.300 0.096 0.000 0.964 40 D CA 0.668 54.730 54.000 0.104 0.000 0.877 40 D CB -0.028 40.835 40.800 0.103 0.000 0.924 40 D HN 0.127 nan 8.370 nan 0.000 0.515 41 N N 0.207 118.997 118.700 0.150 0.000 2.234 41 N HA -0.001 4.837 4.740 0.164 0.000 0.227 41 N C 1.480 177.078 175.510 0.147 0.000 1.151 41 N CA -0.039 53.101 53.050 0.150 0.000 0.865 41 N CB 1.665 40.259 38.487 0.178 0.000 1.066 41 N HN -0.035 nan 8.380 nan 0.000 0.515 42 V N 1.029 120.921 119.914 -0.038 0.000 2.469 42 V HA -0.166 4.052 4.120 0.164 0.000 0.251 42 V C 1.905 177.808 176.094 -0.318 0.000 1.064 42 V CA 1.507 63.551 62.300 -0.427 0.000 1.066 42 V CB -0.121 31.473 31.823 -0.381 0.000 0.667 42 V HN 0.244 nan 8.190 nan 0.000 0.461 43 M N -0.847 118.671 119.600 -0.136 0.000 2.541 43 M HA 0.177 4.755 4.480 0.164 0.000 0.252 43 M C 0.925 177.198 176.300 -0.044 0.000 1.125 43 M CA 0.452 55.699 55.300 -0.089 0.000 1.091 43 M CB -0.627 31.938 32.600 -0.058 0.000 1.420 43 M HN 0.183 nan 8.290 nan 0.000 0.486 44 R N 1.226 121.717 120.500 -0.016 0.000 2.537 44 R HA 0.078 4.516 4.340 0.164 0.000 0.280 44 R C -1.533 174.786 176.300 0.031 0.000 1.058 44 R CA -1.032 55.072 56.100 0.006 0.000 1.057 44 R CB -0.134 30.169 30.300 0.006 0.000 0.973 44 R HN -0.028 nan 8.270 nan 0.000 0.438 45 P HA -0.081 nan 4.420 nan 0.000 0.219 45 P C 0.866 178.209 177.300 0.071 0.000 1.146 45 P CA 1.024 64.153 63.100 0.048 0.000 0.808 45 P CB 0.259 31.977 31.700 0.028 0.000 0.779 46 G N -1.938 106.884 108.800 0.038 0.000 3.518 46 G HA2 -0.104 3.955 3.960 0.164 0.000 0.273 46 G HA3 -0.104 3.955 3.960 0.164 0.000 0.273 46 G C 0.883 175.791 174.900 0.014 0.000 1.199 46 G CA -0.284 44.830 45.100 0.023 0.000 0.899 46 G HN 0.160 nan 8.290 nan 0.000 0.533 47 Y N 0.561 120.813 120.300 -0.081 0.000 2.145 47 Y HA -0.206 4.442 4.550 0.164 0.000 0.286 47 Y C 2.091 177.873 175.900 -0.196 0.000 1.145 47 Y CA 1.513 59.511 58.100 -0.170 0.000 1.148 47 Y CB -0.038 38.248 38.460 -0.290 0.000 0.981 47 Y HN 0.289 nan 8.280 nan 0.000 0.507 48 Y N 0.558 120.823 120.300 -0.059 0.000 2.421 48 Y HA -0.176 4.472 4.550 0.164 0.000 0.292 48 Y C 2.516 178.297 175.900 -0.198 0.000 1.136 48 Y CA 1.528 59.543 58.100 -0.141 0.000 1.255 48 Y CB -0.496 37.990 38.460 0.044 0.000 0.991 48 Y HN 0.285 nan 8.280 nan 0.000 0.552 49 Q N -0.874 118.909 119.800 -0.027 0.000 2.123 49 Q HA -0.146 4.293 4.340 0.164 0.000 0.199 49 Q C 2.134 178.070 176.000 -0.106 0.000 0.966 49 Q CA 1.152 56.918 55.803 -0.062 0.000 0.845 49 Q CB -0.250 28.471 28.738 -0.028 0.000 0.907 49 Q HN 0.423 nan 8.270 nan 0.000 0.439 50 L N 0.404 121.541 121.223 -0.144 0.000 2.072 50 L HA -0.118 4.321 4.340 0.164 0.000 0.205 50 L C 2.018 178.783 176.870 -0.176 0.000 1.079 50 L CA 1.223 55.994 54.840 -0.114 0.000 0.752 50 L CB -0.446 41.559 42.059 -0.089 0.000 0.906 50 L HN 0.178 nan 8.230 nan 0.000 0.436 51 L N -0.497 120.512 121.223 -0.357 0.000 2.046 51 L HA -0.241 4.197 4.340 0.164 0.000 0.208 51 L C 2.606 179.384 176.870 -0.155 0.000 1.077 51 L CA 2.092 56.784 54.840 -0.246 0.000 0.747 51 L CB -0.666 41.196 42.059 -0.329 0.000 0.896 51 L HN 0.539 nan 8.230 nan 0.000 0.432 52 Q N -0.932 118.615 119.800 -0.422 0.000 2.020 52 Q HA -0.235 4.204 4.340 0.164 0.000 0.202 52 Q C 2.137 178.018 176.000 -0.198 0.000 0.982 52 Q CA 2.004 57.388 55.803 -0.699 0.000 0.838 52 Q CB -0.249 28.146 28.738 -0.570 0.000 0.899 52 Q HN 0.635 nan 8.270 nan 0.000 0.423 53 A N -0.139 122.621 122.820 -0.100 0.000 1.930 53 A HA -0.126 4.292 4.320 0.164 0.000 0.217 53 A C 2.210 179.816 177.584 0.037 0.000 1.175 53 A CA 1.704 53.735 52.037 -0.011 0.000 0.627 53 A CB -0.490 18.511 19.000 0.003 0.000 0.815 53 A HN 0.430 nan 8.150 nan 0.000 0.443 54 S N -0.372 115.353 115.700 0.041 0.000 2.406 54 S HA 0.069 4.637 4.470 0.164 0.000 0.228 54 S C 1.232 175.898 174.600 0.111 0.000 1.020 54 S CA 0.881 59.118 58.200 0.063 0.000 0.965 54 S CB -0.207 63.017 63.200 0.040 0.000 0.798 54 S HN 0.480 nan 8.310 nan 0.000 0.488 55 L N 1.585 122.918 121.223 0.183 0.000 2.791 55 L HA 0.237 4.676 4.340 0.164 0.000 0.239 55 L C -0.239 176.780 176.870 0.249 0.000 1.203 55 L CA 0.025 54.990 54.840 0.208 0.000 1.002 55 L CB -0.008 42.186 42.059 0.225 0.000 1.295 55 L HN 0.069 nan 8.230 nan 0.000 0.504 56 T N -0.233 114.446 114.554 0.208 0.000 2.794 56 T HA 0.269 4.718 4.350 0.164 0.000 0.280 56 T C -0.715 174.044 174.700 0.098 0.000 0.987 56 T CA -0.286 61.912 62.100 0.162 0.000 0.993 56 T CB 2.092 71.045 68.868 0.142 0.000 0.939 56 T HN 0.111 nan 8.240 nan 0.000 0.449 57 c N 3.682 122.328 118.600 0.078 0.000 2.356 57 c HA 0.719 5.387 4.570 0.164 0.000 0.324 57 c C 0.250 174.361 174.090 0.035 0.000 1.167 57 c CA -0.482 55.882 56.329 0.058 0.000 1.420 57 c CB -0.521 42.030 42.510 0.069 0.000 2.036 57 c HN 0.803 nan 8.230 nan 0.000 0.435 58 S N 7.897 123.604 115.700 0.012 0.000 2.252 58 S HA 0.512 5.080 4.470 0.164 0.000 0.187 58 S C -2.223 172.350 174.600 -0.045 0.000 1.587 58 S CA -0.708 57.484 58.200 -0.014 0.000 1.215 58 S CB 0.533 63.718 63.200 -0.025 0.000 1.085 58 S HN 0.844 nan 8.310 nan 0.000 0.466 59 P HA 0.256 nan 4.420 nan 0.000 0.274 59 P C 0.278 177.560 177.300 -0.030 0.000 1.246 59 P CA -0.220 62.884 63.100 0.006 0.000 0.795 59 P CB 0.689 32.422 31.700 0.054 0.000 1.006 60 H N -0.307 118.768 119.070 0.008 0.000 2.357 60 H HA 0.008 4.663 4.556 0.164 0.000 0.301 60 H C 1.373 176.704 175.328 0.006 0.000 1.082 60 H CA 1.317 57.368 56.048 0.006 0.000 1.342 60 H CB -0.082 29.682 29.762 0.003 0.000 1.389 60 H HN 0.274 nan 8.280 nan 0.000 0.511 61 R N 1.604 122.185 120.500 0.135 0.000 4.576 61 R HA 0.062 4.501 4.340 0.164 0.000 0.185 61 R C -0.757 175.571 176.300 0.046 0.000 1.837 61 R CA 0.107 56.251 56.100 0.073 0.000 1.520 61 R CB -0.299 30.034 30.300 0.056 0.000 1.403 61 R HN 0.356 nan 8.270 nan 0.000 0.831 62 Q N -0.000 119.822 119.800 0.037 0.000 2.386 62 Q HA 0.107 4.545 4.340 0.164 0.000 0.274 62 Q C -0.157 175.852 176.000 0.015 0.000 1.011 62 Q CA -0.692 55.123 55.803 0.021 0.000 0.867 62 Q CB 1.630 30.375 28.738 0.013 0.000 1.409 62 Q HN 0.316 nan 8.270 nan 0.000 0.395 63 R N 1.422 121.929 120.500 0.012 0.000 2.057 63 R HA -0.031 4.407 4.340 0.164 0.000 0.229 63 R C 0.416 176.718 176.300 0.004 0.000 1.136 63 R CA 1.456 57.561 56.100 0.009 0.000 0.952 63 R CB 0.191 30.497 30.300 0.009 0.000 0.848 63 R HN 0.684 nan 8.270 nan 0.000 0.430 64 E N 0.474 120.676 120.200 0.003 0.000 2.292 64 E HA 0.111 4.560 4.350 0.164 0.000 0.258 64 E C -1.137 175.460 176.600 -0.006 0.000 1.115 64 E CA -0.537 55.863 56.400 -0.000 0.000 0.929 64 E CB 1.154 30.856 29.700 0.003 0.000 1.161 64 E HN 0.024 nan 8.360 nan 0.000 0.453 65 S N -0.464 115.231 115.700 -0.007 0.000 2.462 65 S HA 0.289 4.858 4.470 0.164 0.000 0.294 65 S C -0.069 174.529 174.600 -0.003 0.000 1.144 65 S CA -0.299 57.894 58.200 -0.011 0.000 1.088 65 S CB 0.234 63.426 63.200 -0.013 0.000 1.009 65 S HN 0.549 nan 8.310 nan 0.000 0.484 66 T N 1.532 116.086 114.554 -0.001 0.000 3.313 66 T HA 0.246 4.695 4.350 0.164 0.000 0.263 66 T C 0.931 175.642 174.700 0.017 0.000 0.983 66 T CA -0.641 61.465 62.100 0.009 0.000 0.963 66 T CB -0.165 68.710 68.868 0.013 0.000 1.141 66 T HN 0.768 nan 8.240 nan 0.000 0.526 67 K N 0.412 120.819 120.400 0.011 0.000 2.442 67 K HA -0.043 4.375 4.320 0.164 0.000 0.198 67 K C 0.528 177.149 176.600 0.035 0.000 1.044 67 K CA 1.096 57.393 56.287 0.017 0.000 0.948 67 K CB -0.022 32.481 32.500 0.004 0.000 0.762 67 K HN 0.200 nan 8.250 nan 0.000 0.472 68 D N 1.463 121.885 120.400 0.037 0.000 2.402 68 D HA -0.035 4.704 4.640 0.164 0.000 0.216 68 D C 0.169 176.510 176.300 0.069 0.000 1.128 68 D CA 0.095 54.125 54.000 0.051 0.000 0.833 68 D CB 0.190 41.008 40.800 0.029 0.000 0.971 68 D HN 0.414 nan 8.370 nan 0.000 0.503 69 N N 0.934 119.675 118.700 0.068 0.000 2.375 69 N HA -0.110 4.728 4.740 0.164 0.000 0.220 69 N C 0.083 175.646 175.510 0.088 0.000 1.170 69 N CA -0.552 52.528 53.050 0.051 0.000 0.833 69 N CB -0.903 37.601 38.487 0.029 0.000 1.069 69 N HN -0.027 nan 8.380 nan 0.000 0.479 70 F N 1.994 121.947 119.950 0.005 0.000 2.539 70 F HA 0.125 4.751 4.527 0.164 0.000 0.393 70 F C -0.182 175.645 175.800 0.045 0.000 1.032 70 F CA -0.287 57.727 58.000 0.023 0.000 1.120 70 F CB -0.056 38.961 39.000 0.029 0.000 1.014 70 F HN 0.074 nan 8.300 nan 0.000 0.546 71 N N 6.024 124.471 118.700 -0.421 0.000 2.573 71 N HA 0.136 4.974 4.740 0.164 0.000 0.262 71 N C 0.261 175.513 175.510 -0.430 0.000 1.029 71 N CA -0.470 52.384 53.050 -0.327 0.000 0.882 71 N CB 1.431 39.912 38.487 -0.010 0.000 1.204 71 N HN 0.522 nan 8.380 nan 0.000 0.519 72 V N 4.112 123.637 119.914 -0.648 0.000 2.594 72 V HA -0.162 4.057 4.120 0.164 0.000 0.253 72 V C 0.848 176.741 176.094 -0.335 0.000 1.069 72 V CA 1.628 63.652 62.300 -0.460 0.000 1.082 72 V CB -0.678 30.909 31.823 -0.394 0.000 0.680 72 V HN 0.678 nan 8.190 nan 0.000 0.469 73 Y N 0.985 121.209 120.300 -0.127 0.000 2.574 73 Y HA -0.111 4.538 4.550 0.164 0.000 0.294 73 Y C 2.356 178.183 175.900 -0.121 0.000 1.142 73 Y CA 1.446 59.486 58.100 -0.100 0.000 1.314 73 Y CB -0.363 38.013 38.460 -0.141 0.000 0.991 73 Y HN 0.385 nan 8.280 nan 0.000 0.555 74 K N 0.027 120.371 120.400 -0.094 0.000 2.217 74 K HA -0.006 4.413 4.320 0.164 0.000 0.202 74 K C 1.878 178.190 176.600 -0.480 0.000 1.051 74 K CA 1.294 57.461 56.287 -0.202 0.000 0.952 74 K CB -0.247 32.129 32.500 -0.206 0.000 0.736 74 K HN 0.203 nan 8.250 nan 0.000 0.453 75 A N 1.707 124.188 122.820 -0.565 0.000 1.997 75 A HA 0.048 4.466 4.320 0.164 0.000 0.212 75 A C 1.398 178.972 177.584 -0.016 0.000 1.178 75 A CA 0.834 52.545 52.037 -0.544 0.000 0.698 75 A CB -0.353 18.331 19.000 -0.527 0.000 0.842 75 A HN 0.599 nan 8.150 nan 0.000 0.458 76 T N -1.018 113.573 114.554 0.061 0.000 2.881 76 T HA 0.611 5.060 4.350 0.164 0.000 0.278 76 T C -0.174 174.631 174.700 0.174 0.000 0.982 76 T CA -0.565 61.646 62.100 0.185 0.000 0.989 76 T CB 1.064 70.026 68.868 0.156 0.000 1.058 76 T HN 0.691 nan 8.240 nan 0.000 0.529 77 R N -0.395 120.242 120.500 0.228 0.000 2.680 77 R HA 0.653 5.091 4.340 0.164 0.000 0.269 77 R C -3.254 173.210 176.300 0.273 0.000 1.026 77 R CA -2.103 54.115 56.100 0.197 0.000 0.889 77 R CB 0.980 31.381 30.300 0.168 0.000 1.241 77 R HN 0.400 nan 8.270 nan 0.000 0.463 78 P HA 0.152 nan 4.420 nan 0.000 0.274 78 P C -1.464 175.985 177.300 0.249 0.000 1.237 78 P CA -0.099 63.100 63.100 0.165 0.000 0.793 78 P CB 0.349 32.037 31.700 -0.021 0.000 0.977 79 Y N -1.438 118.925 120.300 0.105 0.000 2.677 79 Y HA 0.696 5.345 4.550 0.164 0.000 0.334 79 Y C -1.428 174.518 175.900 0.076 0.000 1.154 79 Y CA -1.652 56.495 58.100 0.078 0.000 1.070 79 Y CB 0.602 39.113 38.460 0.084 0.000 1.294 79 Y HN 0.067 nan 8.280 nan 0.000 0.475 80 L N 2.264 123.622 121.223 0.225 0.000 2.295 80 L HA 0.916 5.354 4.340 0.164 0.000 0.285 80 L C -0.185 176.856 176.870 0.285 0.000 1.035 80 L CA -0.738 54.202 54.840 0.166 0.000 0.806 80 L CB 1.523 43.671 42.059 0.148 0.000 1.214 80 L HN 0.957 nan 8.230 nan 0.000 0.426 81 A N 1.168 124.122 122.820 0.224 0.000 2.594 81 A HA 0.499 4.917 4.320 0.164 0.000 0.291 81 A C -1.401 176.314 177.584 0.218 0.000 1.105 81 A CA -0.667 51.538 52.037 0.280 0.000 0.694 81 A CB 1.045 20.247 19.000 0.336 0.000 1.291 81 A HN 0.759 nan 8.150 nan 0.000 0.410 82 H N -0.377 118.780 119.070 0.145 0.000 2.928 82 H HA 0.378 5.033 4.556 0.164 0.000 0.338 82 H C -0.360 175.022 175.328 0.091 0.000 1.047 82 H CA 0.842 56.932 56.048 0.071 0.000 1.435 82 H CB 0.598 30.392 29.762 0.053 0.000 1.428 82 H HN 0.815 nan 8.280 nan 0.000 0.590 83 c N 9.283 127.491 118.600 -0.653 0.000 2.431 83 c HA 0.380 5.048 4.570 0.164 0.000 0.321 83 c C -1.682 172.027 174.090 -0.635 0.000 1.202 83 c CA -1.639 54.418 56.329 -0.453 0.000 1.398 83 c CB 1.215 43.653 42.510 -0.121 0.000 2.047 83 c HN 0.856 nan 8.230 nan 0.000 0.465 84 P HA 0.050 nan 4.420 nan 0.000 0.223 84 P C -0.174 177.058 177.300 -0.114 0.000 1.151 84 P CA 1.386 64.345 63.100 -0.235 0.000 0.787 84 P CB 0.239 31.820 31.700 -0.197 0.000 0.788 85 D N -0.905 119.437 120.400 -0.098 0.000 2.386 85 D HA 0.143 4.882 4.640 0.164 0.000 0.247 85 D C -0.277 176.023 176.300 0.001 0.000 1.336 85 D CA -0.503 53.476 54.000 -0.034 0.000 0.976 85 D CB 0.124 40.905 40.800 -0.031 0.000 1.257 85 D HN -0.146 nan 8.370 nan 0.000 0.570 86 c N 2.864 121.476 118.600 0.021 0.000 2.693 86 c HA 0.751 5.419 4.570 0.164 0.000 0.286 86 c C 1.025 175.145 174.090 0.049 0.000 1.277 86 c CA 0.390 56.742 56.329 0.038 0.000 1.705 86 c CB -1.192 41.347 42.510 0.048 0.000 1.879 86 c HN 0.798 nan 8.230 nan 0.000 0.607 87 G N 0.905 109.735 108.800 0.050 0.000 2.931 87 G HA2 0.193 4.252 3.960 0.164 0.000 0.675 87 G HA3 0.193 4.252 3.960 0.164 0.000 0.675 87 G C -0.114 174.834 174.900 0.081 0.000 1.339 87 G CA -0.404 44.728 45.100 0.054 0.000 0.866 87 G HN 0.123 nan 8.290 nan 0.000 0.616 88 E N -0.734 119.495 120.200 0.047 0.000 3.070 88 E HA -0.263 4.185 4.350 0.164 0.000 0.285 88 E C 1.693 178.203 176.600 -0.150 0.000 0.972 88 E CA 2.516 58.935 56.400 0.032 0.000 0.915 88 E CB -1.540 28.255 29.700 0.158 0.000 1.466 88 E HN 2.825 nan 8.360 nan 0.000 0.432 89 G N 0.125 108.841 108.800 -0.140 0.000 2.179 89 G HA2 -0.326 3.733 3.960 0.164 0.000 0.260 89 G HA3 -0.326 3.733 3.960 0.164 0.000 0.260 89 G C 0.097 174.829 174.900 -0.279 0.000 0.977 89 G CA 0.689 45.658 45.100 -0.219 0.000 0.641 89 G HN 0.473 nan 8.290 nan 0.000 0.533 90 H N 1.220 120.290 119.070 -0.000 0.000 2.527 90 H HA 0.508 5.163 4.556 0.164 0.000 0.321 90 H C 0.932 176.257 175.328 -0.006 0.000 1.087 90 H CA 0.314 56.363 56.048 0.002 0.000 1.337 90 H CB 1.413 31.178 29.762 0.005 0.000 1.440 90 H HN 0.462 nan 8.280 nan 0.000 0.490 91 S N 2.283 118.047 115.700 0.107 0.000 2.592 91 S HA 0.444 5.013 4.470 0.164 0.000 0.271 91 S C 0.573 175.188 174.600 0.025 0.000 1.326 91 S CA -0.637 57.592 58.200 0.048 0.000 1.024 91 S CB 0.750 64.021 63.200 0.118 0.000 0.921 91 S HN 0.854 nan 8.310 nan 0.000 0.527 92 c N 0.830 119.406 118.600 -0.039 0.000 3.321 92 c HA 0.627 5.296 4.570 0.164 0.000 0.329 92 c C -1.074 172.938 174.090 -0.130 0.000 1.394 92 c CA -1.035 55.255 56.329 -0.065 0.000 1.291 92 c CB -0.211 42.322 42.510 0.038 0.000 1.606 92 c HN 1.015 nan 8.230 nan 0.000 0.463 93 H N 1.479 120.613 119.070 0.108 0.000 3.008 93 H HA 0.507 5.161 4.556 0.164 0.000 0.268 93 H C 0.573 175.951 175.328 0.083 0.000 1.323 93 H CA 0.630 56.741 56.048 0.106 0.000 1.401 93 H CB 0.583 30.405 29.762 0.099 0.000 1.556 93 H HN 0.757 nan 8.280 nan 0.000 0.502 94 S N 3.562 119.336 115.700 0.123 0.000 2.545 94 S HA 0.123 4.691 4.470 0.164 0.000 0.275 94 S C -1.504 173.130 174.600 0.056 0.000 1.299 94 S CA -1.509 56.740 58.200 0.082 0.000 1.048 94 S CB 0.696 63.918 63.200 0.036 0.000 0.938 94 S HN 0.478 nan 8.310 nan 0.000 0.496 95 P HA 0.146 nan 4.420 nan 0.000 0.255 95 P C 0.269 177.561 177.300 -0.013 0.000 1.248 95 P CA 0.239 63.368 63.100 0.048 0.000 0.807 95 P CB 0.262 32.047 31.700 0.142 0.000 1.150 96 V N -0.914 119.004 119.914 0.006 0.000 3.070 96 V HA 0.528 4.747 4.120 0.164 0.000 0.355 96 V C 0.214 176.242 176.094 -0.109 0.000 1.400 96 V CA -0.658 61.608 62.300 -0.056 0.000 1.170 96 V CB -0.278 31.605 31.823 0.100 0.000 1.169 96 V HN 0.039 nan 8.190 nan 0.000 0.554 97 A N 1.123 123.871 122.820 -0.120 0.000 2.540 97 A HA 0.436 4.855 4.320 0.164 0.000 0.239 97 A C -0.046 177.423 177.584 -0.191 0.000 1.061 97 A CA 0.316 52.288 52.037 -0.109 0.000 0.758 97 A CB 0.042 19.011 19.000 -0.052 0.000 0.991 97 A HN 0.589 nan 8.150 nan 0.000 0.502 98 L N 2.745 123.807 121.223 -0.268 0.000 2.319 98 L HA 0.182 4.621 4.340 0.164 0.000 0.280 98 L C 1.153 177.812 176.870 -0.351 0.000 1.099 98 L CA -0.323 54.237 54.840 -0.467 0.000 0.828 98 L CB 0.816 42.332 42.059 -0.904 0.000 1.150 98 L HN 0.850 nan 8.230 nan 0.000 0.442 99 E N 2.860 122.903 120.200 -0.262 0.000 2.094 99 E HA 0.166 4.615 4.350 0.164 0.000 0.193 99 E C 0.324 176.867 176.600 -0.095 0.000 0.950 99 E CA 0.519 56.849 56.400 -0.117 0.000 0.842 99 E CB 0.540 30.143 29.700 -0.162 0.000 0.816 99 E HN 0.448 nan 8.360 nan 0.000 0.465 100 R N 0.055 120.454 120.500 -0.169 0.000 2.561 100 R HA 0.393 4.831 4.340 0.164 0.000 0.266 100 R C -1.592 174.604 176.300 -0.174 0.000 1.091 100 R CA -0.336 55.701 56.100 -0.105 0.000 0.927 100 R CB 1.069 31.353 30.300 -0.027 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.953 124.411 120.570 -0.187 0.000 2.355 101 I HA 0.459 4.728 4.170 0.164 0.000 0.288 101 I C -0.019 176.015 176.117 -0.138 0.000 0.999 101 I CA -0.673 60.436 61.300 -0.318 0.000 1.163 101 I CB 1.766 39.309 38.000 -0.761 0.000 1.316 101 I HN 0.354 nan 8.210 nan 0.000 0.454 102 R N 5.133 125.576 120.500 -0.095 0.000 2.346 102 R HA 0.378 4.817 4.340 0.164 0.000 0.311 102 R C -0.240 176.157 176.300 0.161 0.000 0.983 102 R CA -0.562 55.571 56.100 0.055 0.000 0.880 102 R CB 0.953 31.275 30.300 0.035 0.000 1.100 102 R HN 0.653 nan 8.270 nan 0.000 0.453 103 N N 1.704 120.578 118.700 0.290 0.000 2.622 103 N HA 0.032 4.870 4.740 0.164 0.000 0.304 103 N C -0.558 175.107 175.510 0.259 0.000 1.844 103 N CA -0.318 52.936 53.050 0.340 0.000 0.886 103 N CB 0.607 39.352 38.487 0.430 0.000 1.366 103 N HN 0.496 nan 8.380 nan 0.000 0.491 104 E N 0.254 120.611 120.200 0.261 0.000 2.299 104 E HA 0.192 4.641 4.350 0.164 0.000 0.193 104 E C 0.458 177.048 176.600 -0.017 0.000 0.998 104 E CA 0.353 56.819 56.400 0.110 0.000 0.851 104 E CB 0.207 29.970 29.700 0.104 0.000 0.795 104 E HN 0.539 nan 8.360 nan 0.000 0.492 105 A N 1.560 124.317 122.820 -0.105 0.000 2.484 105 A HA 0.086 4.504 4.320 0.164 0.000 0.268 105 A C 1.461 179.016 177.584 -0.050 0.000 1.114 105 A CA 0.214 52.129 52.037 -0.204 0.000 0.780 105 A CB -0.140 18.663 19.000 -0.328 0.000 1.061 105 A HN 0.288 nan 8.150 nan 0.000 0.505 106 T N -0.034 114.486 114.554 -0.056 0.000 2.962 106 T HA -0.154 4.294 4.350 0.164 0.000 0.270 106 T C 1.076 175.762 174.700 -0.024 0.000 1.088 106 T CA 1.303 63.387 62.100 -0.027 0.000 1.127 106 T CB -0.288 68.564 68.868 -0.026 0.000 0.883 106 T HN 0.750 nan 8.240 nan 0.000 0.493 107 D N 1.516 121.900 120.400 -0.026 0.000 2.371 107 D HA 0.096 4.834 4.640 0.164 0.000 0.221 107 D C 1.738 178.036 176.300 -0.003 0.000 0.986 107 D CA 0.889 54.880 54.000 -0.015 0.000 0.899 107 D CB -0.823 39.972 40.800 -0.009 0.000 0.902 107 D HN 0.654 nan 8.370 nan 0.000 0.530 108 G N -0.369 108.448 108.800 0.028 0.000 2.175 108 G HA2 -0.252 3.807 3.960 0.164 0.000 0.244 108 G HA3 -0.252 3.807 3.960 0.164 0.000 0.244 108 G C 0.406 175.405 174.900 0.165 0.000 0.982 108 G CA 0.271 45.422 45.100 0.086 0.000 0.641 108 G HN 0.464 nan 8.290 nan 0.000 0.527 109 T N 1.838 116.475 114.554 0.139 0.000 2.902 109 T HA 0.476 4.924 4.350 0.164 0.000 0.301 109 T C 0.619 175.479 174.700 0.267 0.000 1.012 109 T CA 0.307 62.511 62.100 0.174 0.000 1.151 109 T CB 1.125 70.104 68.868 0.186 0.000 0.946 109 T HN 0.358 nan 8.240 nan 0.000 0.542 110 L N 3.490 124.776 121.223 0.104 0.000 2.295 110 L HA 0.470 4.908 4.340 0.164 0.000 0.285 110 L C 0.503 177.255 176.870 -0.197 0.000 1.035 110 L CA -0.656 54.180 54.840 -0.006 0.000 0.806 110 L CB 1.244 43.217 42.059 -0.142 0.000 1.214 110 L HN 0.472 nan 8.230 nan 0.000 0.426 111 K N 4.657 124.809 120.400 -0.413 0.000 2.292 111 K HA 0.525 4.943 4.320 0.164 0.000 0.270 111 K C -0.988 175.459 176.600 -0.255 0.000 1.062 111 K CA -0.425 55.541 56.287 -0.535 0.000 0.916 111 K CB 0.610 32.418 32.500 -1.153 0.000 1.166 111 K HN 0.492 nan 8.250 nan 0.000 0.458 112 I N 3.253 123.714 120.570 -0.182 0.000 2.359 112 I HA 0.190 4.459 4.170 0.164 0.000 0.294 112 I C -0.050 175.947 176.117 -0.200 0.000 0.987 112 I CA -0.600 60.574 61.300 -0.210 0.000 1.225 112 I CB 1.745 39.595 38.000 -0.250 0.000 1.366 112 I HN 0.511 nan 8.210 nan 0.000 0.466 113 Q N 6.284 125.894 119.800 -0.318 0.000 2.333 113 Q HA 0.629 5.068 4.340 0.164 0.000 0.265 113 Q C -1.197 174.526 176.000 -0.461 0.000 0.989 113 Q CA -0.711 54.744 55.803 -0.580 0.000 0.842 113 Q CB 2.016 30.348 28.738 -0.677 0.000 1.262 113 Q HN 0.639 nan 8.270 nan 0.000 0.451 114 V N 0.387 120.042 119.914 -0.431 0.000 3.113 114 V HA 0.517 4.736 4.120 0.164 0.000 0.316 114 V C 0.835 176.754 176.094 -0.292 0.000 1.125 114 V CA -0.045 62.061 62.300 -0.323 0.000 1.026 114 V CB 1.441 33.103 31.823 -0.268 0.000 1.080 114 V HN 0.884 nan 8.190 nan 0.000 0.444 115 S N 1.450 116.925 115.700 -0.375 0.000 2.453 115 S HA 0.039 4.608 4.470 0.164 0.000 0.231 115 S C 0.729 175.096 174.600 -0.387 0.000 1.005 115 S CA 0.873 58.636 58.200 -0.729 0.000 0.949 115 S CB -0.971 61.663 63.200 -0.942 0.000 0.774 115 S HN 1.015 nan 8.310 nan 0.000 0.510 116 L N -0.413 120.674 121.223 -0.227 0.000 2.469 116 L HA 0.645 5.083 4.340 0.164 0.000 0.253 116 L C -0.251 176.461 176.870 -0.262 0.000 1.143 116 L CA -0.809 53.899 54.840 -0.220 0.000 0.804 116 L CB 0.009 41.871 42.059 -0.328 0.000 1.214 116 L HN 0.017 nan 8.230 nan 0.000 0.476 117 Q N 0.825 120.442 119.800 -0.304 0.000 2.327 117 Q HA 0.622 5.060 4.340 0.164 0.000 0.270 117 Q C -1.347 174.483 176.000 -0.283 0.000 1.022 117 Q CA -0.367 55.222 55.803 -0.356 0.000 0.773 117 Q CB 2.083 30.613 28.738 -0.347 0.000 1.251 117 Q HN 0.550 nan 8.270 nan 0.000 0.457 118 I N 0.628 121.058 120.570 -0.234 0.000 2.440 118 I HA 0.420 4.688 4.170 0.164 0.000 0.294 118 I C 1.257 177.257 176.117 -0.195 0.000 0.995 118 I CA 0.137 61.334 61.300 -0.172 0.000 1.306 118 I CB 1.250 39.199 38.000 -0.086 0.000 1.407 118 I HN 0.884 nan 8.210 nan 0.000 0.501 119 G N 5.098 113.804 108.800 -0.157 0.000 2.159 119 G HA2 -0.172 3.886 3.960 0.164 0.000 0.256 119 G HA3 -0.172 3.886 3.960 0.164 0.000 0.256 119 G C -0.026 174.689 174.900 -0.308 0.000 0.977 119 G CA -0.338 44.674 45.100 -0.147 0.000 0.652 119 G HN 0.391 nan 8.290 nan 0.000 0.531 120 I N 0.103 120.444 120.570 -0.382 0.000 2.545 120 I HA 0.493 4.762 4.170 0.164 0.000 0.292 120 I C 0.337 176.303 176.117 -0.252 0.000 1.040 120 I CA -1.199 59.835 61.300 -0.443 0.000 1.068 120 I CB 1.626 39.225 38.000 -0.667 0.000 1.251 120 I HN -0.001 nan 8.210 nan 0.000 0.424 121 K N 1.889 122.181 120.400 -0.181 0.000 2.132 121 K HA 0.351 4.770 4.320 0.164 0.000 0.241 121 K C 1.236 177.778 176.600 -0.096 0.000 1.000 121 K CA -0.349 55.870 56.287 -0.115 0.000 0.911 121 K CB 1.234 33.688 32.500 -0.077 0.000 1.093 121 K HN 0.739 nan 8.250 nan 0.000 0.460 122 T N -2.133 112.376 114.554 -0.075 0.000 2.849 122 T HA -0.162 4.287 4.350 0.164 0.000 0.270 122 T C 1.044 175.728 174.700 -0.027 0.000 1.066 122 T CA 1.607 63.673 62.100 -0.058 0.000 1.130 122 T CB -0.386 68.445 68.868 -0.062 0.000 0.864 122 T HN 0.703 nan 8.240 nan 0.000 0.481 123 D N 1.061 121.448 120.400 -0.021 0.000 2.336 123 D HA 0.056 4.794 4.640 0.164 0.000 0.229 123 D C 0.477 176.784 176.300 0.011 0.000 1.061 123 D CA 0.185 54.185 54.000 0.001 0.000 0.875 123 D CB -0.486 40.316 40.800 0.002 0.000 0.904 123 D HN 0.442 nan 8.370 nan 0.000 0.525 124 D N -0.901 119.495 120.400 -0.006 0.000 2.792 124 D HA -0.195 4.543 4.640 0.164 0.000 0.192 124 D C -0.091 176.217 176.300 0.013 0.000 1.007 124 D CA 1.294 55.295 54.000 0.002 0.000 1.020 124 D CB -1.966 38.858 40.800 0.040 0.000 1.089 124 D HN 0.521 nan 8.370 nan 0.000 0.438 125 S N 0.596 116.308 115.700 0.021 0.000 2.560 125 S HA 0.124 4.692 4.470 0.164 0.000 0.284 125 S C 0.126 174.750 174.600 0.039 0.000 1.327 125 S CA -0.172 58.072 58.200 0.073 0.000 1.055 125 S CB 0.838 64.063 63.200 0.042 0.000 0.868 125 S HN 0.188 nan 8.310 nan 0.000 0.506 126 H N 1.937 120.976 119.070 -0.052 0.000 2.668 126 H HA 0.334 4.988 4.556 0.164 0.000 0.303 126 H C -0.725 174.592 175.328 -0.017 0.000 1.074 126 H CA -0.097 55.915 56.048 -0.060 0.000 1.406 126 H CB 0.833 30.572 29.762 -0.039 0.000 1.442 126 H HN 0.653 nan 8.280 nan 0.000 0.482 127 D N 4.933 125.352 120.400 0.032 0.000 2.470 127 D HA -0.044 4.695 4.640 0.164 0.000 0.233 127 D C 0.979 177.269 176.300 -0.016 0.000 1.372 127 D CA -0.670 53.333 54.000 0.004 0.000 0.994 127 D CB 0.464 41.218 40.800 -0.076 0.000 1.377 127 D HN 0.674 nan 8.370 nan 0.000 0.586 128 W N 3.340 124.632 121.300 -0.014 0.000 2.392 128 W HA -0.155 4.603 4.660 0.164 0.000 0.279 128 W C 0.863 177.374 176.519 -0.014 0.000 1.225 128 W CA 1.582 58.919 57.345 -0.012 0.000 1.233 128 W CB -1.453 28.014 29.460 0.011 0.000 1.122 128 W HN 0.410 nan 8.180 nan 0.000 0.561 129 T N -1.465 112.630 114.554 -0.766 0.000 3.113 129 T HA 0.085 4.534 4.350 0.164 0.000 0.256 129 T C 0.767 175.285 174.700 -0.304 0.000 1.131 129 T CA 0.365 62.046 62.100 -0.698 0.000 1.074 129 T CB -0.002 68.357 68.868 -0.848 0.000 0.944 129 T HN -0.158 nan 8.240 nan 0.000 0.516 130 K N 0.615 120.888 120.400 -0.210 0.000 2.258 130 K HA 0.747 5.166 4.320 0.164 0.000 0.236 130 K C -1.049 175.485 176.600 -0.109 0.000 1.008 130 K CA -0.975 55.233 56.287 -0.132 0.000 0.869 130 K CB 2.409 34.836 32.500 -0.121 0.000 1.171 130 K HN 0.260 nan 8.250 nan 0.000 0.447 131 L N 0.767 121.934 121.223 -0.093 0.000 2.482 131 L HA 0.486 4.925 4.340 0.164 0.000 0.263 131 L C -1.308 175.507 176.870 -0.092 0.000 0.957 131 L CA -0.689 54.078 54.840 -0.121 0.000 0.836 131 L CB 1.976 43.955 42.059 -0.134 0.000 1.324 131 L HN 0.659 nan 8.230 nan 0.000 0.406 132 R N 3.184 123.600 120.500 -0.141 0.000 2.494 132 R HA 0.649 5.087 4.340 0.164 0.000 0.305 132 R C -1.851 174.373 176.300 -0.127 0.000 0.959 132 R CA -0.634 55.389 56.100 -0.128 0.000 0.864 132 R CB 1.494 31.703 30.300 -0.152 0.000 1.159 132 R HN 0.611 nan 8.270 nan 0.000 0.446 133 Y N 0.512 120.674 120.300 -0.229 0.000 2.576 133 Y HA 0.560 5.208 4.550 0.164 0.000 0.346 133 Y C -0.798 175.041 175.900 -0.101 0.000 1.018 133 Y CA -1.929 56.026 58.100 -0.243 0.000 1.050 133 Y CB 1.556 39.770 38.460 -0.410 0.000 1.280 133 Y HN 0.551 nan 8.280 nan 0.000 0.474 134 M N 3.570 123.141 119.600 -0.048 0.000 2.143 134 M HA 0.226 4.805 4.480 0.164 0.000 0.348 134 M C -1.197 175.094 176.300 -0.014 0.000 1.375 134 M CA -0.001 55.262 55.300 -0.061 0.000 1.124 134 M CB -0.060 32.563 32.600 0.038 0.000 1.669 134 M HN 0.702 nan 8.290 nan 0.000 0.469 135 D N 4.863 125.178 120.400 -0.141 0.000 2.454 135 D HA 0.275 5.013 4.640 0.164 0.000 0.225 135 D C 0.133 176.454 176.300 0.034 0.000 1.081 135 D CA 0.356 54.354 54.000 -0.004 0.000 0.864 135 D CB 0.136 40.882 40.800 -0.091 0.000 1.040 135 D HN 0.958 nan 8.370 nan 0.000 0.517 136 N N 2.298 121.037 118.700 0.066 0.000 2.869 136 N HA -0.376 4.463 4.740 0.164 0.000 0.185 136 N C 0.745 176.276 175.510 0.035 0.000 0.446 136 N CA 1.859 54.944 53.050 0.058 0.000 1.773 136 N CB -0.861 37.675 38.487 0.082 0.000 1.411 136 N HN 0.552 nan 8.380 nan 0.000 0.389 137 H N -0.952 118.120 119.070 0.003 0.000 2.604 137 H HA 0.378 5.033 4.556 0.164 0.000 0.273 137 H C -0.160 175.163 175.328 -0.008 0.000 0.971 137 H CA 0.299 56.347 56.048 -0.001 0.000 1.249 137 H CB 0.472 30.231 29.762 -0.006 0.000 1.449 137 H HN 0.079 nan 8.280 nan 0.000 0.512 138 M N 1.267 120.934 119.600 0.111 0.000 2.456 138 M HA 0.330 4.908 4.480 0.164 0.000 0.324 138 M C -2.594 173.671 176.300 -0.058 0.000 1.124 138 M CA -2.834 52.487 55.300 0.034 0.000 0.959 138 M CB 1.629 34.237 32.600 0.014 0.000 1.692 138 M HN -0.102 nan 8.290 nan 0.000 0.444 139 P HA 0.377 nan 4.420 nan 0.000 0.271 139 P C -1.227 175.912 177.300 -0.268 0.000 1.218 139 P CA -0.246 62.740 63.100 -0.191 0.000 0.780 139 P CB 0.647 32.279 31.700 -0.113 0.000 0.901 140 A N 1.849 124.355 122.820 -0.524 0.000 2.469 140 A HA 0.580 4.998 4.320 0.164 0.000 0.299 140 A C -0.923 176.450 177.584 -0.352 0.000 1.098 140 A CA -0.576 51.192 52.037 -0.448 0.000 0.737 140 A CB 0.875 19.585 19.000 -0.483 0.000 1.312 140 A HN 0.373 nan 8.150 nan 0.000 0.414 141 D N 0.495 120.843 120.400 -0.087 0.000 2.255 141 D HA 0.642 5.381 4.640 0.164 0.000 0.249 141 D C 0.035 176.455 176.300 0.199 0.000 1.078 141 D CA 0.730 54.744 54.000 0.024 0.000 0.896 141 D CB 1.738 42.535 40.800 -0.006 0.000 1.194 141 D HN 0.820 nan 8.370 nan 0.000 0.429 142 A N 1.718 124.653 122.820 0.192 0.000 2.566 142 A HA 0.487 4.905 4.320 0.164 0.000 0.292 142 A C -0.644 176.990 177.584 0.082 0.000 1.112 142 A CA -0.772 51.391 52.037 0.210 0.000 0.707 142 A CB 1.373 20.561 19.000 0.312 0.000 1.302 142 A HN 0.311 nan 8.150 nan 0.000 0.409 143 E N 0.323 120.568 120.200 0.076 0.000 2.354 143 E HA 0.182 4.630 4.350 0.164 0.000 0.269 143 E C 0.796 177.408 176.600 0.020 0.000 1.036 143 E CA -0.334 56.077 56.400 0.017 0.000 0.876 143 E CB 1.420 31.128 29.700 0.014 0.000 1.009 143 E HN 0.677 nan 8.360 nan 0.000 0.416 144 R N 3.150 123.634 120.500 -0.027 0.000 2.115 144 R HA -0.068 4.370 4.340 0.164 0.000 0.226 144 R C 1.715 178.038 176.300 0.039 0.000 1.100 144 R CA 1.883 57.981 56.100 -0.003 0.000 0.980 144 R CB -0.550 29.740 30.300 -0.017 0.000 0.875 144 R HN 0.533 nan 8.270 nan 0.000 0.445 145 A N -0.107 122.729 122.820 0.027 0.000 1.978 145 A HA -0.025 4.394 4.320 0.164 0.000 0.220 145 A C 2.272 179.905 177.584 0.081 0.000 1.170 145 A CA 1.537 53.605 52.037 0.050 0.000 0.636 145 A CB -1.221 17.794 19.000 0.024 0.000 0.810 145 A HN 0.539 nan 8.150 nan 0.000 0.448 146 G N -1.131 107.726 108.800 0.095 0.000 2.650 146 G HA2 0.236 4.295 3.960 0.164 0.000 0.214 146 G HA3 0.236 4.295 3.960 0.164 0.000 0.214 146 G C 0.568 175.609 174.900 0.236 0.000 1.136 146 G CA 0.295 45.482 45.100 0.145 0.000 0.789 146 G HN 0.461 nan 8.290 nan 0.000 0.536 147 L N 1.534 122.864 121.223 0.177 0.000 2.410 147 L HA 0.554 4.992 4.340 0.164 0.000 0.273 147 L C -0.510 176.472 176.870 0.187 0.000 1.152 147 L CA -0.568 54.351 54.840 0.132 0.000 0.855 147 L CB 0.305 42.385 42.059 0.035 0.000 1.129 147 L HN 0.186 nan 8.230 nan 0.000 0.463 148 F N 3.565 123.533 119.950 0.030 0.000 2.613 148 F HA 0.834 5.459 4.527 0.164 0.000 0.310 148 F C -1.505 174.288 175.800 -0.011 0.000 1.085 148 F CA -1.146 56.857 58.000 0.005 0.000 0.945 148 F CB 1.282 40.282 39.000 0.001 0.000 1.298 148 F HN 0.144 nan 8.300 nan 0.000 0.455 149 V N 2.780 122.765 119.914 0.118 0.000 2.656 149 V HA 0.786 5.004 4.120 0.164 0.000 0.307 149 V C -0.822 175.342 176.094 0.117 0.000 1.051 149 V CA -0.829 61.479 62.300 0.013 0.000 0.893 149 V CB 2.009 33.794 31.823 -0.063 0.000 0.999 149 V HN 1.019 nan 8.190 nan 0.000 0.426 150 R N 1.268 121.829 120.500 0.103 0.000 2.643 150 R HA 0.772 5.211 4.340 0.164 0.000 0.269 150 R C -0.188 176.149 176.300 0.062 0.000 1.037 150 R CA -0.281 55.880 56.100 0.101 0.000 0.894 150 R CB 2.010 32.404 30.300 0.157 0.000 1.238 150 R HN 0.648 nan 8.270 nan 0.000 0.459 151 T N -1.492 113.095 114.554 0.055 0.000 2.818 151 T HA 0.102 4.550 4.350 0.164 0.000 0.177 151 T C 1.542 176.283 174.700 0.070 0.000 0.760 151 T CA 0.621 62.762 62.100 0.069 0.000 1.490 151 T CB -0.702 68.213 68.868 0.078 0.000 2.555 151 T HN 0.595 nan 8.240 nan 0.000 0.410 152 S N 1.148 116.886 115.700 0.063 0.000 2.501 152 S HA 0.635 5.203 4.470 0.164 0.000 0.220 152 S C 0.670 175.293 174.600 0.038 0.000 0.997 152 S CA -0.031 58.198 58.200 0.048 0.000 0.919 152 S CB -0.377 62.848 63.200 0.042 0.000 0.778 152 S HN 1.090 nan 8.310 nan 0.000 0.523 153 A N 1.006 123.850 122.820 0.040 0.000 2.602 153 A HA 0.792 5.211 4.320 0.164 0.000 0.290 153 A C -3.276 174.330 177.584 0.037 0.000 1.114 153 A CA -1.968 50.087 52.037 0.030 0.000 0.683 153 A CB 0.216 19.231 19.000 0.025 0.000 1.281 153 A HN 0.147 nan 8.150 nan 0.000 0.416 154 P HA 0.326 nan 4.420 nan 0.000 0.267 154 P C -0.550 176.774 177.300 0.039 0.000 1.200 154 P CA -0.038 63.088 63.100 0.043 0.000 0.772 154 P CB 0.263 31.978 31.700 0.024 0.000 0.855 155 c N 1.541 120.167 118.600 0.042 0.000 2.351 155 c HA 0.420 5.089 4.570 0.164 0.000 0.359 155 c C 0.535 174.636 174.090 0.018 0.000 1.193 155 c CA -0.110 56.229 56.329 0.017 0.000 2.270 155 c CB 0.808 43.309 42.510 -0.014 0.000 2.369 155 c HN 0.469 nan 8.230 nan 0.000 0.553 156 T N 2.846 117.404 114.554 0.007 0.000 2.738 156 T HA 0.360 4.809 4.350 0.164 0.000 0.298 156 T C -0.050 174.643 174.700 -0.013 0.000 0.962 156 T CA 0.172 62.276 62.100 0.006 0.000 0.972 156 T CB -0.139 68.735 68.868 0.010 0.000 0.928 156 T HN 0.368 nan 8.240 nan 0.000 0.474 157 I N 3.933 124.497 120.570 -0.010 0.000 2.379 157 I HA 0.117 4.386 4.170 0.164 0.000 0.290 157 I C 1.830 177.920 176.117 -0.044 0.000 1.063 157 I CA -0.220 61.059 61.300 -0.036 0.000 1.351 157 I CB 0.999 38.988 38.000 -0.018 0.000 1.410 157 I HN 0.721 nan 8.210 nan 0.000 0.505 158 T N 1.244 115.747 114.554 -0.086 0.000 3.037 158 T HA 0.317 4.766 4.350 0.164 0.000 0.252 158 T C 0.704 175.321 174.700 -0.138 0.000 1.073 158 T CA 0.092 62.137 62.100 -0.092 0.000 1.091 158 T CB 0.399 69.219 68.868 -0.080 0.000 0.935 158 T HN 0.723 nan 8.240 nan 0.000 0.488 159 G N 0.833 109.495 108.800 -0.230 0.000 2.733 159 G HA2 0.507 4.565 3.960 0.164 0.000 0.297 159 G HA3 0.507 4.565 3.960 0.164 0.000 0.297 159 G C -1.227 173.512 174.900 -0.268 0.000 1.452 159 G CA -0.438 44.485 45.100 -0.295 0.000 0.940 159 G HN 0.502 nan 8.290 nan 0.000 0.547 160 T N -1.232 113.384 114.554 0.103 0.000 2.971 160 T HA 0.729 5.178 4.350 0.164 0.000 0.304 160 T C -0.793 174.153 174.700 0.410 0.000 1.038 160 T CA -0.793 61.449 62.100 0.237 0.000 1.007 160 T CB 2.038 70.970 68.868 0.107 0.000 1.055 160 T HN 1.161 nan 8.240 nan 0.000 0.451 161 M N 2.791 122.637 119.600 0.409 0.000 2.331 161 M HA 0.546 5.124 4.480 0.164 0.000 0.249 161 M C 0.347 176.745 176.300 0.165 0.000 1.010 161 M CA 1.213 56.617 55.300 0.175 0.000 0.939 161 M CB 0.793 33.396 32.600 0.004 0.000 2.126 161 M HN 1.610 nan 8.290 nan 0.000 0.472 162 G N 3.449 112.240 108.800 -0.014 0.000 2.591 162 G HA2 -0.295 3.764 3.960 0.164 0.000 0.298 162 G HA3 -0.295 3.764 3.960 0.164 0.000 0.298 162 G C 0.526 175.377 174.900 -0.081 0.000 1.195 162 G CA 0.451 45.547 45.100 -0.006 0.000 0.989 162 G HN 0.888 nan 8.290 nan 0.000 0.551 163 H N 0.385 119.476 119.070 0.035 0.000 2.556 163 H HA 0.234 4.889 4.556 0.164 0.000 0.268 163 H C 0.595 175.571 175.328 -0.586 0.000 0.996 163 H CA 0.971 56.816 56.048 -0.338 0.000 1.157 163 H CB -0.126 29.314 29.762 -0.538 0.000 1.355 163 H HN 0.232 nan 8.280 nan 0.000 0.597 164 F N 0.433 120.450 119.950 0.111 0.000 2.469 164 F HA 0.454 5.079 4.527 0.164 0.000 0.332 164 F C 0.119 176.000 175.800 0.135 0.000 1.103 164 F CA -0.820 57.257 58.000 0.129 0.000 0.979 164 F CB 1.628 40.768 39.000 0.234 0.000 1.137 164 F HN -0.247 nan 8.300 nan 0.000 0.463 165 I N 3.806 124.449 120.570 0.122 0.000 2.498 165 I HA 0.366 4.635 4.170 0.164 0.000 0.290 165 I C -1.084 174.918 176.117 -0.192 0.000 1.032 165 I CA -0.555 60.708 61.300 -0.062 0.000 1.073 165 I CB 2.073 40.009 38.000 -0.107 0.000 1.251 165 I HN 0.356 nan 8.210 nan 0.000 0.426 166 L N 5.611 126.629 121.223 -0.341 0.000 2.296 166 L HA 0.859 5.297 4.340 0.164 0.000 0.286 166 L C -0.162 176.588 176.870 -0.199 0.000 1.023 166 L CA -0.472 54.169 54.840 -0.332 0.000 0.812 166 L CB 1.577 43.339 42.059 -0.496 0.000 1.223 166 L HN 0.736 nan 8.230 nan 0.000 0.421 167 A N 4.134 126.869 122.820 -0.142 0.000 2.486 167 A HA 0.698 5.117 4.320 0.164 0.000 0.300 167 A C -0.923 176.623 177.584 -0.064 0.000 1.048 167 A CA -0.751 51.225 52.037 -0.101 0.000 0.696 167 A CB 1.672 20.602 19.000 -0.117 0.000 1.278 167 A HN 0.719 nan 8.150 nan 0.000 0.405 168 R N 0.955 121.435 120.500 -0.033 0.000 2.239 168 R HA 0.479 4.918 4.340 0.164 0.000 0.332 168 R C -1.285 175.018 176.300 0.005 0.000 0.988 168 R CA -0.169 55.935 56.100 0.006 0.000 0.859 168 R CB 0.976 31.286 30.300 0.016 0.000 1.148 168 R HN 0.705 nan 8.270 nan 0.000 0.482 169 c N 4.600 123.207 118.600 0.011 0.000 2.411 169 c HA 0.543 5.211 4.570 0.164 0.000 0.330 169 c C -1.705 172.483 174.090 0.163 0.000 1.224 169 c CA -1.600 54.730 56.329 0.001 0.000 1.770 169 c CB 1.688 44.060 42.510 -0.230 0.000 2.297 169 c HN 0.614 nan 8.230 nan 0.000 0.507 170 P HA 0.154 nan 4.420 nan 0.000 0.277 170 P C -0.884 176.519 177.300 0.171 0.000 1.271 170 P CA -0.477 62.691 63.100 0.113 0.000 0.795 170 P CB 0.527 32.264 31.700 0.062 0.000 1.101 171 K N -0.029 120.404 120.400 0.055 0.000 2.511 171 K HA 0.351 4.769 4.320 0.164 0.000 0.280 171 K C 0.223 176.842 176.600 0.032 0.000 1.008 171 K CA 0.515 56.795 56.287 -0.013 0.000 1.050 171 K CB -0.487 31.966 32.500 -0.079 0.000 0.889 171 K HN 0.767 nan 8.250 nan 0.000 0.484 172 G N 2.357 111.172 108.800 0.025 0.000 2.645 172 G HA2 0.194 4.252 3.960 0.164 0.000 0.292 172 G HA3 0.194 4.252 3.960 0.164 0.000 0.292 172 G C -0.724 174.196 174.900 0.033 0.000 1.415 172 G CA -0.514 44.617 45.100 0.051 0.000 0.785 172 G HN 0.555 nan 8.290 nan 0.000 0.483 173 E N -0.801 119.446 120.200 0.079 0.000 2.514 173 E HA 0.159 4.607 4.350 0.164 0.000 0.215 173 E C 0.759 177.436 176.600 0.128 0.000 0.946 173 E CA 0.694 57.156 56.400 0.104 0.000 1.038 173 E CB 1.387 31.144 29.700 0.096 0.000 1.069 173 E HN 0.660 nan 8.360 nan 0.000 0.503 174 T N -1.492 113.146 114.554 0.139 0.000 2.901 174 T HA 0.720 5.168 4.350 0.164 0.000 0.293 174 T C -0.656 174.149 174.700 0.175 0.000 1.084 174 T CA -0.832 61.364 62.100 0.159 0.000 1.008 174 T CB 2.085 71.017 68.868 0.106 0.000 1.170 174 T HN -0.018 nan 8.240 nan 0.000 0.509 175 L N 1.020 122.336 121.223 0.155 0.000 2.406 175 L HA 0.680 5.119 4.340 0.164 0.000 0.272 175 L C -1.003 175.879 176.870 0.021 0.000 0.980 175 L CA -0.210 54.667 54.840 0.062 0.000 0.831 175 L CB 2.169 44.204 42.059 -0.040 0.000 1.253 175 L HN 0.968 nan 8.230 nan 0.000 0.406 176 T N 3.775 118.333 114.554 0.007 0.000 2.807 176 T HA 0.638 5.086 4.350 0.164 0.000 0.279 176 T C -0.879 173.757 174.700 -0.107 0.000 0.993 176 T CA -0.431 61.666 62.100 -0.005 0.000 0.970 176 T CB 1.828 70.751 68.868 0.091 0.000 0.950 176 T HN 0.244 nan 8.240 nan 0.000 0.441 177 V N 2.382 122.170 119.914 -0.209 0.000 2.531 177 V HA 0.899 5.117 4.120 0.164 0.000 0.301 177 V C 0.411 176.217 176.094 -0.481 0.000 1.034 177 V CA -0.489 61.602 62.300 -0.350 0.000 0.865 177 V CB 1.699 33.362 31.823 -0.266 0.000 0.995 177 V HN 1.092 nan 8.190 nan 0.000 0.424 178 G N 3.090 111.312 108.800 -0.963 0.000 2.727 178 G HA2 0.921 4.980 3.960 0.164 0.000 0.289 178 G HA3 0.921 4.980 3.960 0.164 0.000 0.289 178 G C -1.506 173.106 174.900 -0.479 0.000 1.418 178 G CA -0.619 43.961 45.100 -0.866 0.000 0.818 178 G HN 0.980 nan 8.290 nan 0.000 0.486 179 F N -2.097 117.715 119.950 -0.231 0.000 2.773 179 F HA 0.788 5.414 4.527 0.164 0.000 0.314 179 F C -1.009 174.821 175.800 0.049 0.000 1.160 179 F CA -1.109 56.864 58.000 -0.046 0.000 0.920 179 F CB 1.510 40.428 39.000 -0.136 0.000 1.323 179 F HN 0.504 nan 8.300 nan 0.000 0.457 180 T N 1.878 116.399 114.554 -0.054 0.000 2.786 180 T HA 0.378 4.826 4.350 0.164 0.000 0.283 180 T C -0.800 173.854 174.700 -0.076 0.000 0.992 180 T CA -0.525 61.478 62.100 -0.161 0.000 0.954 180 T CB 1.064 69.914 68.868 -0.030 0.000 0.934 180 T HN 0.759 nan 8.240 nan 0.000 0.440 181 D N 1.700 121.989 120.400 -0.185 0.000 2.398 181 D HA 0.187 4.925 4.640 0.164 0.000 0.264 181 D C 1.237 177.602 176.300 0.108 0.000 1.263 181 D CA -0.576 53.429 54.000 0.007 0.000 1.037 181 D CB 0.103 40.898 40.800 -0.008 0.000 1.101 181 D HN 0.248 nan 8.370 nan 0.000 0.551 182 S N -1.097 114.722 115.700 0.199 0.000 2.382 182 S HA -0.126 4.442 4.470 0.164 0.000 0.228 182 S C 1.586 176.238 174.600 0.087 0.000 1.027 182 S CA 0.890 59.175 58.200 0.143 0.000 0.991 182 S CB -0.360 62.937 63.200 0.161 0.000 0.823 182 S HN 0.432 nan 8.310 nan 0.000 0.469 183 R N 1.088 121.641 120.500 0.087 0.000 2.325 183 R HA 0.222 4.661 4.340 0.164 0.000 0.214 183 R C 0.184 176.491 176.300 0.011 0.000 0.961 183 R CA 0.085 56.215 56.100 0.050 0.000 1.086 183 R CB -0.179 30.158 30.300 0.062 0.000 1.037 183 R HN 0.264 nan 8.270 nan 0.000 0.493 184 K N 0.116 120.516 120.400 0.000 0.000 3.274 184 K HA -0.158 4.260 4.320 0.164 0.000 0.300 184 K C -0.366 176.184 176.600 -0.083 0.000 1.230 184 K CA 0.669 56.937 56.287 -0.032 0.000 0.884 184 K CB -0.833 31.652 32.500 -0.024 0.000 1.242 184 K HN 0.168 nan 8.250 nan 0.000 0.467 185 I N 1.299 121.800 120.570 -0.115 0.000 2.371 185 I HA 0.075 4.344 4.170 0.164 0.000 0.290 185 I C 1.019 176.886 176.117 -0.417 0.000 1.028 185 I CA 0.025 61.184 61.300 -0.236 0.000 1.345 185 I CB 1.325 39.196 38.000 -0.217 0.000 1.407 185 I HN -0.017 nan 8.210 nan 0.000 0.501 186 S N 7.063 122.524 115.700 -0.398 0.000 2.545 186 S HA 0.288 4.856 4.470 0.164 0.000 0.275 186 S C -0.422 173.815 174.600 -0.606 0.000 1.299 186 S CA -0.255 57.715 58.200 -0.384 0.000 1.048 186 S CB 0.103 63.203 63.200 -0.166 0.000 0.938 186 S HN 0.484 nan 8.310 nan 0.000 0.496 187 H N 2.229 121.036 119.070 -0.438 0.000 2.609 187 H HA 0.502 5.156 4.556 0.164 0.000 0.344 187 H C -0.460 174.748 175.328 -0.200 0.000 1.040 187 H CA -0.567 55.268 56.048 -0.356 0.000 1.216 187 H CB 1.704 31.132 29.762 -0.556 0.000 1.529 187 H HN 0.690 nan 8.280 nan 0.000 0.519 188 S N 1.638 117.351 115.700 0.023 0.000 2.588 188 S HA 0.494 5.062 4.470 0.164 0.000 0.275 188 S C -0.767 173.840 174.600 0.013 0.000 1.130 188 S CA -0.804 57.396 58.200 -0.001 0.000 0.855 188 S CB 2.106 65.359 63.200 0.089 0.000 1.116 188 S HN 0.658 nan 8.310 nan 0.000 0.472 189 c N 2.406 120.994 118.600 -0.021 0.000 2.397 189 c HA 0.798 5.467 4.570 0.164 0.000 0.325 189 c C -0.458 173.654 174.090 0.038 0.000 1.201 189 c CA 0.090 56.424 56.329 0.009 0.000 1.377 189 c CB 0.220 42.718 42.510 -0.020 0.000 2.038 189 c HN 0.972 nan 8.230 nan 0.000 0.457 190 T N 5.572 120.180 114.554 0.090 0.000 2.779 190 T HA 0.504 4.953 4.350 0.164 0.000 0.280 190 T C -0.781 174.031 174.700 0.188 0.000 0.987 190 T CA -0.088 62.078 62.100 0.110 0.000 0.966 190 T CB 0.505 69.413 68.868 0.067 0.000 0.933 190 T HN 0.749 nan 8.240 nan 0.000 0.442 191 H N 3.039 122.108 119.070 -0.001 0.000 2.637 191 H HA 0.334 4.989 4.556 0.164 0.000 0.363 191 H C -2.476 172.901 175.328 0.081 0.000 1.131 191 H CA -2.331 53.732 56.048 0.024 0.000 1.183 191 H CB 2.415 32.181 29.762 0.007 0.000 1.637 191 H HN 0.337 nan 8.280 nan 0.000 0.531 192 P HA 0.069 nan 4.420 nan 0.000 0.276 192 P C -0.994 176.473 177.300 0.277 0.000 1.253 192 P CA 0.215 63.412 63.100 0.161 0.000 0.766 192 P CB 0.038 31.789 31.700 0.085 0.000 0.845 193 F N 3.440 123.451 119.950 0.102 0.000 2.653 193 F HA 0.270 4.896 4.527 0.165 0.000 0.327 193 F C -0.698 175.186 175.800 0.140 0.000 1.195 193 F CA -1.012 57.056 58.000 0.114 0.000 0.993 193 F CB 1.245 40.294 39.000 0.082 0.000 1.259 193 F HN 0.307 nan 8.300 nan 0.000 0.478 194 H N 4.688 123.477 119.070 -0.467 0.000 3.015 194 H HA 0.262 4.916 4.556 0.163 0.000 0.268 194 H C -1.276 173.720 175.328 -0.553 0.000 1.113 194 H CA 0.421 56.247 56.048 -0.369 0.000 1.479 194 H CB 0.096 29.707 29.762 -0.251 0.000 1.493 194 H HN 0.644 nan 8.280 nan 0.000 0.486 195 H N 4.004 122.658 119.070 -0.693 0.000 2.638 195 H HA 0.304 4.960 4.556 0.165 0.000 0.317 195 H C -1.223 173.826 175.328 -0.465 0.000 1.006 195 H CA -0.723 55.053 56.048 -0.453 0.000 1.222 195 H CB 0.635 30.392 29.762 -0.007 0.000 1.419 195 H HN 0.686 nan 8.280 nan 0.000 0.489 196 D N 6.701 126.615 120.400 -0.810 0.000 2.584 196 D HA 0.150 4.888 4.640 0.164 0.000 0.238 196 D C -2.713 173.305 176.300 -0.470 0.000 1.302 196 D CA -1.247 52.404 54.000 -0.582 0.000 0.884 196 D CB 1.003 41.544 40.800 -0.433 0.000 1.456 196 D HN 0.391 nan 8.370 nan 0.000 0.528 197 P HA 0.273 nan 4.420 nan 0.000 0.268 197 P C -2.236 174.939 177.300 -0.208 0.000 1.204 197 P CA -0.836 62.082 63.100 -0.305 0.000 0.768 197 P CB 0.015 31.569 31.700 -0.243 0.000 0.842 198 P HA 0.034 nan 4.420 nan 0.000 0.272 198 P C -0.177 177.056 177.300 -0.112 0.000 1.230 198 P CA -0.276 62.759 63.100 -0.108 0.000 0.788 198 P CB 0.557 32.224 31.700 -0.055 0.000 0.949 199 V N 3.248 123.101 119.914 -0.101 0.000 2.585 199 V HA 0.045 4.264 4.120 0.164 0.000 0.296 199 V C 0.244 176.333 176.094 -0.008 0.000 1.035 199 V CA -0.291 61.959 62.300 -0.083 0.000 1.084 199 V CB -0.290 31.506 31.823 -0.045 0.000 0.953 199 V HN 0.272 nan 8.190 nan 0.000 0.483 200 I N 7.993 128.553 120.570 -0.016 0.000 2.301 200 I HA 0.554 4.822 4.170 0.164 0.000 0.292 200 I C 0.930 177.120 176.117 0.121 0.000 1.046 200 I CA 1.387 62.715 61.300 0.047 0.000 1.282 200 I CB -0.101 37.927 38.000 0.046 0.000 1.409 200 I HN 1.035 nan 8.210 nan 0.000 0.484 201 G N 7.817 116.675 108.800 0.097 0.000 2.481 201 G HA2 -0.238 3.821 3.960 0.164 0.000 0.230 201 G HA3 -0.238 3.821 3.960 0.164 0.000 0.230 201 G C 0.400 175.372 174.900 0.121 0.000 1.210 201 G CA -0.433 44.722 45.100 0.092 0.000 0.936 201 G HN 0.573 nan 8.290 nan 0.000 0.583 202 R N 0.762 121.316 120.500 0.090 0.000 2.565 202 R HA 0.357 4.795 4.340 0.164 0.000 0.347 202 R C -0.179 176.184 176.300 0.104 0.000 1.010 202 R CA 0.082 56.195 56.100 0.022 0.000 1.126 202 R CB 0.915 31.126 30.300 -0.150 0.000 1.331 202 R HN 0.500 nan 8.270 nan 0.000 0.552 203 E N 0.932 121.298 120.200 0.278 0.000 2.263 203 E HA 0.219 4.667 4.350 0.164 0.000 0.268 203 E C -1.159 175.656 176.600 0.358 0.000 0.884 203 E CA -0.605 56.019 56.400 0.373 0.000 0.766 203 E CB 2.151 32.038 29.700 0.310 0.000 1.196 203 E HN -0.110 nan 8.360 nan 0.000 0.416 204 K N 3.717 124.279 120.400 0.270 0.000 2.183 204 K HA 0.214 4.632 4.320 0.164 0.000 0.272 204 K C -0.648 175.817 176.600 -0.224 0.000 1.113 204 K CA -0.221 56.020 56.287 -0.076 0.000 0.949 204 K CB -0.151 32.228 32.500 -0.201 0.000 1.365 204 K HN 0.287 nan 8.250 nan 0.000 0.420 205 F N -1.349 118.336 119.950 -0.441 0.000 2.497 205 F HA 0.447 5.070 4.527 0.159 0.000 0.331 205 F C 0.872 176.410 175.800 -0.436 0.000 1.060 205 F CA -0.827 56.831 58.000 -0.571 0.000 0.989 205 F CB 0.696 39.359 39.000 -0.560 0.000 1.245 205 F HN 0.293 nan 8.300 nan 0.000 0.486 206 H N -0.182 118.889 119.070 0.001 0.000 2.316 206 H HA 0.189 4.840 4.556 0.159 0.000 0.314 206 H C 0.699 176.052 175.328 0.043 0.000 1.057 206 H CA 1.121 57.153 56.048 -0.027 0.000 1.402 206 H CB -0.392 29.378 29.762 0.014 0.000 1.443 206 H HN 0.642 nan 8.280 nan 0.000 0.559 207 S N 1.083 116.956 115.700 0.287 0.000 2.578 207 S HA 0.254 4.822 4.470 0.164 0.000 0.283 207 S C 0.139 174.914 174.600 0.291 0.000 1.195 207 S CA -1.078 57.252 58.200 0.218 0.000 1.050 207 S CB 2.069 65.355 63.200 0.144 0.000 1.012 207 S HN 0.352 nan 8.310 nan 0.000 0.511 208 R N 2.271 122.897 120.500 0.211 0.000 2.370 208 R HA 0.290 4.728 4.340 0.164 0.000 0.309 208 R C -2.221 174.118 176.300 0.065 0.000 1.059 208 R CA -1.141 55.072 56.100 0.188 0.000 0.981 208 R CB -0.091 30.287 30.300 0.131 0.000 0.972 208 R HN 0.567 nan 8.270 nan 0.000 0.437 209 P HA 0.137 nan 4.420 nan 0.000 0.284 209 P C -0.414 176.872 177.300 -0.023 0.000 1.258 209 P CA -0.471 62.592 63.100 -0.062 0.000 0.824 209 P CB 1.299 32.889 31.700 -0.183 0.000 1.038 210 Q N -0.427 119.382 119.800 0.014 0.000 2.123 210 Q HA -0.075 4.363 4.340 0.164 0.000 0.199 210 Q C 0.747 176.789 176.000 0.069 0.000 0.966 210 Q CA 1.112 56.939 55.803 0.039 0.000 0.845 210 Q CB 0.096 28.863 28.738 0.050 0.000 0.907 210 Q HN 0.594 nan 8.270 nan 0.000 0.439 211 H N -1.336 117.715 119.070 -0.031 0.000 2.622 211 H HA 0.577 5.231 4.556 0.164 0.000 0.363 211 H C -0.693 174.602 175.328 -0.055 0.000 1.151 211 H CA 0.218 56.247 56.048 -0.033 0.000 1.184 211 H CB 1.880 31.629 29.762 -0.021 0.000 1.643 211 H HN 0.260 nan 8.280 nan 0.000 0.531 212 G N 2.914 111.243 108.800 -0.786 0.000 2.323 212 G HA2 0.050 4.108 3.960 0.164 0.000 0.291 212 G HA3 0.050 4.108 3.960 0.164 0.000 0.291 212 G C -1.554 173.131 174.900 -0.358 0.000 1.278 212 G CA -0.974 43.731 45.100 -0.658 0.000 0.860 212 G HN 0.607 nan 8.290 nan 0.000 0.504 213 K N 0.915 121.174 120.400 -0.236 0.000 2.379 213 K HA 0.243 4.661 4.320 0.164 0.000 0.284 213 K C -0.251 176.295 176.600 -0.090 0.000 1.044 213 K CA 0.033 56.244 56.287 -0.127 0.000 0.974 213 K CB 0.356 32.795 32.500 -0.100 0.000 0.962 213 K HN 0.436 nan 8.250 nan 0.000 0.474 214 E N 4.952 125.120 120.200 -0.054 0.000 2.129 214 E HA 0.127 4.576 4.350 0.164 0.000 0.283 214 E C -0.604 175.983 176.600 -0.022 0.000 1.080 214 E CA -0.148 56.233 56.400 -0.032 0.000 0.867 214 E CB 0.764 30.453 29.700 -0.017 0.000 1.056 214 E HN 0.388 nan 8.360 nan 0.000 0.404 215 L N 5.153 126.367 121.223 -0.015 0.000 2.346 215 L HA 0.435 4.873 4.340 0.164 0.000 0.274 215 L C -2.310 174.558 176.870 -0.003 0.000 1.007 215 L CA -2.555 52.281 54.840 -0.007 0.000 0.818 215 L CB 1.803 43.864 42.059 0.002 0.000 1.284 215 L HN 0.269 nan 8.230 nan 0.000 0.424 216 P HA 0.127 nan 4.420 nan 0.000 0.271 216 P C -1.087 176.208 177.300 -0.009 0.000 1.220 216 P CA -0.418 62.677 63.100 -0.009 0.000 0.768 216 P CB 0.508 32.202 31.700 -0.011 0.000 0.848 217 c N 0.859 119.451 118.600 -0.014 0.000 3.173 217 c HA 0.851 5.520 4.570 0.164 0.000 0.310 217 c C -0.358 173.707 174.090 -0.041 0.000 1.306 217 c CA -0.765 55.551 56.329 -0.021 0.000 1.426 217 c CB 1.442 43.947 42.510 -0.009 0.000 1.800 217 c HN 0.593 nan 8.230 nan 0.000 0.470 218 S N 1.099 116.760 115.700 -0.065 0.000 2.537 218 S HA 0.863 5.431 4.470 0.164 0.000 0.301 218 S C -0.550 173.957 174.600 -0.155 0.000 1.092 218 S CA -0.313 57.820 58.200 -0.112 0.000 1.048 218 S CB 1.714 64.832 63.200 -0.135 0.000 1.053 218 S HN 1.376 nan 8.310 nan 0.000 0.501 219 T N 0.466 114.902 114.554 -0.196 0.000 2.816 219 T HA 0.550 4.999 4.350 0.164 0.000 0.299 219 T C -2.052 172.478 174.700 -0.283 0.000 1.230 219 T CA -0.549 61.427 62.100 -0.207 0.000 1.007 219 T CB 0.733 69.564 68.868 -0.062 0.000 1.289 219 T HN 0.549 nan 8.240 nan 0.000 0.508 220 Y N 2.156 122.465 120.300 0.015 0.000 2.404 220 Y HA 0.421 5.070 4.550 0.164 0.000 0.344 220 Y C 0.709 176.639 175.900 0.050 0.000 0.970 220 Y CA -0.902 57.219 58.100 0.036 0.000 1.180 220 Y CB 0.558 39.035 38.460 0.028 0.000 1.138 220 Y HN 0.428 nan 8.280 nan 0.000 0.510 221 V N 1.601 121.628 119.914 0.188 0.000 2.599 221 V HA -0.020 4.198 4.120 0.164 0.000 0.300 221 V C 0.844 177.093 176.094 0.258 0.000 1.034 221 V CA -0.523 61.870 62.300 0.154 0.000 1.115 221 V CB 0.940 32.819 31.823 0.093 0.000 0.934 221 V HN 0.820 nan 8.190 nan 0.000 0.485 222 Q N 2.793 122.703 119.800 0.183 0.000 2.541 222 Q HA 0.001 4.439 4.340 0.164 0.000 0.215 222 Q C 1.204 177.391 176.000 0.312 0.000 0.977 222 Q CA 0.831 56.769 55.803 0.225 0.000 0.934 222 Q CB -0.205 28.582 28.738 0.082 0.000 0.988 222 Q HN 1.132 nan 8.270 nan 0.000 0.521 223 S N -0.789 115.036 115.700 0.208 0.000 2.525 223 S HA -0.003 4.566 4.470 0.164 0.000 0.285 223 S C 1.259 175.870 174.600 0.018 0.000 1.283 223 S CA 0.085 58.342 58.200 0.096 0.000 1.072 223 S CB 1.236 64.459 63.200 0.037 0.000 0.867 223 S HN 0.392 nan 8.310 nan 0.000 0.492 224 T N 0.669 115.215 114.554 -0.014 0.000 2.962 224 T HA 0.116 4.564 4.350 0.164 0.000 0.270 224 T C 0.880 175.494 174.700 -0.144 0.000 1.088 224 T CA 0.371 62.400 62.100 -0.120 0.000 1.127 224 T CB -0.595 68.268 68.868 -0.009 0.000 0.883 224 T HN 1.063 nan 8.240 nan 0.000 0.493 225 A N 1.209 123.976 122.820 -0.088 0.000 2.511 225 A HA 0.606 5.024 4.320 0.164 0.000 0.242 225 A C 0.575 178.086 177.584 -0.121 0.000 1.069 225 A CA -0.078 51.915 52.037 -0.074 0.000 0.763 225 A CB -0.309 18.656 19.000 -0.058 0.000 1.001 225 A HN 0.891 nan 8.150 nan 0.000 0.498 226 A N 2.666 125.431 122.820 -0.093 0.000 2.328 226 A HA 0.580 4.999 4.320 0.164 0.000 0.318 226 A C 0.805 178.221 177.584 -0.279 0.000 1.347 226 A CA 0.200 52.164 52.037 -0.122 0.000 0.842 226 A CB 0.162 19.165 19.000 0.005 0.000 1.148 226 A HN 1.392 nan 8.150 nan 0.000 0.499 227 T N -2.066 112.213 114.554 -0.459 0.000 3.010 227 T HA 0.051 4.499 4.350 0.164 0.000 0.252 227 T C 1.434 175.603 174.700 -0.885 0.000 0.963 227 T CA 1.105 62.763 62.100 -0.738 0.000 0.952 227 T CB -0.224 68.432 68.868 -0.354 0.000 1.182 227 T HN 0.639 nan 8.240 nan 0.000 0.495 228 T N 0.193 114.489 114.554 -0.431 0.000 3.146 228 T HA 0.318 4.766 4.350 0.164 0.000 0.235 228 T C 0.722 175.424 174.700 0.002 0.000 0.985 228 T CA -0.172 61.819 62.100 -0.181 0.000 1.265 228 T CB -0.455 68.355 68.868 -0.097 0.000 0.946 228 T HN 0.345 nan 8.240 nan 0.000 0.418 229 E N 2.173 122.376 120.200 0.005 0.000 2.404 229 E HA 0.346 4.795 4.350 0.164 0.000 0.261 229 E C -0.109 176.567 176.600 0.128 0.000 1.074 229 E CA -0.032 56.398 56.400 0.049 0.000 0.917 229 E CB 0.459 30.150 29.700 -0.014 0.000 0.965 229 E HN 0.734 nan 8.360 nan 0.000 0.433 230 E N 1.492 121.755 120.200 0.105 0.000 2.433 230 E HA 0.599 5.047 4.350 0.164 0.000 0.278 230 E C -0.910 175.752 176.600 0.103 0.000 0.976 230 E CA -0.854 55.616 56.400 0.116 0.000 0.793 230 E CB 1.251 31.027 29.700 0.126 0.000 1.311 230 E HN 0.460 nan 8.360 nan 0.000 0.460 231 I N -2.324 118.319 120.570 0.121 0.000 2.828 231 I HA 0.554 4.823 4.170 0.164 0.000 0.302 231 I C -0.675 175.483 176.117 0.068 0.000 1.101 231 I CA -1.124 60.278 61.300 0.170 0.000 1.031 231 I CB 2.293 40.463 38.000 0.284 0.000 1.231 231 I HN 0.450 nan 8.210 nan 0.000 0.427 232 E N 3.443 123.658 120.200 0.025 0.000 2.313 232 E HA 0.497 4.945 4.350 0.164 0.000 0.276 232 E C -0.793 175.635 176.600 -0.287 0.000 1.031 232 E CA -0.653 55.649 56.400 -0.163 0.000 0.857 232 E CB 2.242 31.836 29.700 -0.177 0.000 1.040 232 E HN 0.567 nan 8.360 nan 0.000 0.408 233 V N 0.414 120.052 119.914 -0.460 0.000 2.962 233 V HA 0.718 4.936 4.120 0.164 0.000 0.313 233 V C -0.878 174.792 176.094 -0.706 0.000 1.099 233 V CA -0.894 61.016 62.300 -0.649 0.000 0.971 233 V CB 1.678 33.081 31.823 -0.701 0.000 1.028 233 V HN 0.894 nan 8.190 nan 0.000 0.430 234 H N 1.004 119.809 119.070 -0.443 0.000 2.981 234 H HA 0.701 5.355 4.556 0.164 0.000 0.327 234 H C -0.844 174.543 175.328 0.098 0.000 1.342 234 H CA -1.339 54.598 56.048 -0.184 0.000 1.123 234 H CB 1.095 30.782 29.762 -0.124 0.000 1.851 234 H HN 0.731 nan 8.280 nan 0.000 0.531 235 M N 1.884 121.785 119.600 0.500 0.000 2.248 235 M HA 0.224 4.803 4.480 0.164 0.000 0.345 235 M C -2.199 174.293 176.300 0.320 0.000 1.243 235 M CA -1.184 54.362 55.300 0.410 0.000 1.090 235 M CB 0.277 33.084 32.600 0.345 0.000 1.683 235 M HN 0.496 nan 8.290 nan 0.000 0.450 236 P HA 0.212 nan 4.420 nan 0.000 0.272 236 P C -2.511 174.828 177.300 0.066 0.000 1.230 236 P CA -0.979 62.194 63.100 0.122 0.000 0.788 236 P CB -0.327 31.417 31.700 0.072 0.000 0.949 237 P HA 0.104 nan 4.420 nan 0.000 0.277 237 P C -0.697 176.602 177.300 -0.001 0.000 1.276 237 P CA -0.128 62.979 63.100 0.011 0.000 0.788 237 P CB 0.357 32.062 31.700 0.008 0.000 1.114 238 D N 0.005 120.408 120.400 0.004 0.000 2.458 238 D HA 0.095 4.833 4.640 0.164 0.000 0.243 238 D C 0.029 176.331 176.300 0.004 0.000 1.146 238 D CA 0.803 54.805 54.000 0.003 0.000 0.877 238 D CB -0.379 40.445 40.800 0.040 0.000 1.176 238 D HN 0.155 nan 8.370 nan 0.000 0.461 239 T N 4.158 118.701 114.554 -0.019 0.000 2.747 239 T HA 0.332 4.780 4.350 0.164 0.000 0.301 239 T C -2.314 172.351 174.700 -0.059 0.000 0.952 239 T CA -1.441 60.612 62.100 -0.079 0.000 0.983 239 T CB 0.930 69.678 68.868 -0.200 0.000 0.930 239 T HN 0.082 nan 8.240 nan 0.000 0.494 240 P HA 0.297 nan 4.420 nan 0.000 0.267 240 P C -0.631 176.632 177.300 -0.061 0.000 1.205 240 P CA -0.118 62.931 63.100 -0.085 0.000 0.765 240 P CB 0.459 32.132 31.700 -0.045 0.000 0.828 241 D N 2.245 122.620 120.400 -0.043 0.000 2.478 241 D HA 0.152 4.890 4.640 0.164 0.000 0.240 241 D C 0.755 177.043 176.300 -0.021 0.000 1.364 241 D CA -0.478 53.539 54.000 0.027 0.000 0.987 241 D CB 0.951 41.857 40.800 0.177 0.000 1.328 241 D HN -0.028 nan 8.370 nan 0.000 0.584 242 R N 1.157 121.645 120.500 -0.020 0.000 2.148 242 R HA -0.030 4.408 4.340 0.164 0.000 0.223 242 R C 1.730 178.022 176.300 -0.013 0.000 1.088 242 R CA 1.317 57.404 56.100 -0.022 0.000 0.985 242 R CB -0.859 29.435 30.300 -0.009 0.000 0.880 242 R HN 0.592 nan 8.270 nan 0.000 0.451 243 T N -1.010 113.542 114.554 -0.003 0.000 3.007 243 T HA -0.016 4.433 4.350 0.164 0.000 0.270 243 T C 2.022 176.709 174.700 -0.022 0.000 1.107 243 T CA 0.650 62.746 62.100 -0.008 0.000 1.118 243 T CB -0.265 68.603 68.868 -0.000 0.000 0.889 243 T HN 0.115 nan 8.240 nan 0.000 0.506 244 L N -0.501 120.706 121.223 -0.026 0.000 2.141 244 L HA 0.203 4.641 4.340 0.164 0.000 0.209 244 L C 1.356 178.200 176.870 -0.044 0.000 1.094 244 L CA 0.776 55.593 54.840 -0.039 0.000 0.763 244 L CB -0.452 41.587 42.059 -0.034 0.000 0.908 244 L HN 0.328 nan 8.230 nan 0.000 0.437 245 M N -0.522 119.056 119.600 -0.037 0.000 2.264 245 M HA 0.300 4.878 4.480 0.164 0.000 0.352 245 M C -0.107 176.176 176.300 -0.028 0.000 1.173 245 M CA -0.107 55.171 55.300 -0.037 0.000 1.075 245 M CB 1.784 34.369 32.600 -0.026 0.000 1.621 245 M HN 0.003 nan 8.290 nan 0.000 0.457 246 S N 1.654 117.336 115.700 -0.030 0.000 2.595 246 S HA 0.462 5.031 4.470 0.164 0.000 0.281 246 S C -1.091 173.496 174.600 -0.021 0.000 1.117 246 S CA -1.087 57.099 58.200 -0.023 0.000 0.873 246 S CB 1.890 65.076 63.200 -0.025 0.000 1.108 246 S HN 0.711 nan 8.310 nan 0.000 0.477 247 Q N 1.039 120.831 119.800 -0.014 0.000 2.441 247 Q HA 0.251 4.689 4.340 0.164 0.000 0.234 247 Q C -0.611 175.381 176.000 -0.013 0.000 1.078 247 Q CA -0.008 55.788 55.803 -0.011 0.000 0.907 247 Q CB 0.522 29.257 28.738 -0.006 0.000 1.269 247 Q HN 0.654 nan 8.270 nan 0.000 0.502 248 Q N 2.411 122.202 119.800 -0.016 0.000 2.452 248 Q HA 0.075 4.513 4.340 0.164 0.000 0.230 248 Q C 0.090 176.083 176.000 -0.011 0.000 1.180 248 Q CA 0.147 55.941 55.803 -0.016 0.000 0.914 248 Q CB 0.317 29.042 28.738 -0.021 0.000 1.408 248 Q HN 1.005 nan 8.270 nan 0.000 0.520 249 S N 1.406 117.101 115.700 -0.008 0.000 1.637 249 S HA -0.286 4.283 4.470 0.164 0.000 0.232 249 S C 0.868 175.465 174.600 -0.004 0.000 0.808 249 S CA 1.628 59.824 58.200 -0.006 0.000 1.437 249 S CB -1.037 62.159 63.200 -0.006 0.000 1.838 249 S HN 0.805 nan 8.310 nan 0.000 0.525 250 G N 1.010 109.808 108.800 -0.004 0.000 5.103 250 G HA2 0.375 4.433 3.960 0.164 0.000 0.233 250 G HA3 0.375 4.433 3.960 0.164 0.000 0.233 250 G C -0.459 174.440 174.900 -0.001 0.000 0.910 250 G CA -0.055 45.044 45.100 -0.002 0.000 0.763 250 G HN 0.404 nan 8.290 nan 0.000 0.290 251 N N -0.480 118.217 118.700 -0.005 0.000 2.966 251 N HA 0.606 5.445 4.740 0.164 0.000 0.314 251 N C -0.986 174.517 175.510 -0.011 0.000 1.397 251 N CA -0.465 52.581 53.050 -0.006 0.000 0.776 251 N CB 2.062 40.544 38.487 -0.008 0.000 1.576 251 N HN -0.130 nan 8.380 nan 0.000 0.592 252 V N 0.955 120.859 119.914 -0.016 0.000 2.398 252 V HA 0.335 4.554 4.120 0.164 0.000 0.286 252 V C -0.025 176.038 176.094 -0.051 0.000 1.026 252 V CA -0.545 61.739 62.300 -0.027 0.000 0.868 252 V CB 1.044 32.856 31.823 -0.018 0.000 0.982 252 V HN 0.575 nan 8.190 nan 0.000 0.443 253 K N 5.367 125.734 120.400 -0.055 0.000 2.425 253 K HA 0.601 5.020 4.320 0.164 0.000 0.259 253 K C -1.167 175.380 176.600 -0.088 0.000 0.978 253 K CA -0.229 56.015 56.287 -0.071 0.000 0.883 253 K CB 0.941 33.411 32.500 -0.051 0.000 1.110 253 K HN 0.616 nan 8.250 nan 0.000 0.436 254 I N 4.192 124.681 120.570 -0.136 0.000 2.307 254 I HA 0.222 4.490 4.170 0.164 0.000 0.289 254 I C -0.390 175.656 176.117 -0.118 0.000 1.021 254 I CA -0.391 60.820 61.300 -0.149 0.000 1.224 254 I CB 1.776 39.618 38.000 -0.263 0.000 1.376 254 I HN 0.556 nan 8.210 nan 0.000 0.470 255 T N 6.042 120.547 114.554 -0.081 0.000 2.753 255 T HA 0.141 4.590 4.350 0.164 0.000 0.297 255 T C 1.414 176.079 174.700 -0.058 0.000 0.981 255 T CA -0.644 61.418 62.100 -0.064 0.000 0.956 255 T CB 1.375 70.212 68.868 -0.052 0.000 0.936 255 T HN 0.505 nan 8.240 nan 0.000 0.463 256 V N 1.575 121.458 119.914 -0.051 0.000 2.427 256 V HA -0.067 4.151 4.120 0.164 0.000 0.248 256 V C 0.707 176.774 176.094 -0.046 0.000 1.051 256 V CA 0.944 63.221 62.300 -0.039 0.000 1.048 256 V CB -1.399 30.412 31.823 -0.020 0.000 0.666 256 V HN 1.052 nan 8.190 nan 0.000 0.456 257 N N 0.811 119.484 118.700 -0.045 0.000 2.738 257 N HA -0.100 4.738 4.740 0.164 0.000 0.249 257 N C 0.745 176.229 175.510 -0.043 0.000 1.047 257 N CA 0.670 53.692 53.050 -0.047 0.000 0.707 257 N CB -1.599 36.851 38.487 -0.061 0.000 0.937 257 N HN 1.390 nan 8.380 nan 0.000 0.545 258 G N -1.009 107.772 108.800 -0.031 0.000 2.198 258 G HA2 -0.352 3.706 3.960 0.164 0.000 0.260 258 G HA3 -0.352 3.706 3.960 0.164 0.000 0.260 258 G C -0.127 174.760 174.900 -0.022 0.000 1.025 258 G CA 0.828 45.913 45.100 -0.024 0.000 0.769 258 G HN 0.589 nan 8.290 nan 0.000 0.507 259 Q N -0.851 118.936 119.800 -0.022 0.000 2.445 259 Q HA 0.655 5.094 4.340 0.164 0.000 0.281 259 Q C -0.522 175.482 176.000 0.006 0.000 1.101 259 Q CA -0.706 55.088 55.803 -0.015 0.000 0.833 259 Q CB 1.598 30.315 28.738 -0.034 0.000 1.416 259 Q HN 0.149 nan 8.270 nan 0.000 0.451 260 T N 1.212 115.777 114.554 0.018 0.000 2.738 260 T HA 0.375 4.824 4.350 0.164 0.000 0.298 260 T C -0.606 174.121 174.700 0.045 0.000 0.962 260 T CA -0.392 61.733 62.100 0.041 0.000 0.972 260 T CB 0.314 69.217 68.868 0.058 0.000 0.928 260 T HN 0.191 nan 8.240 nan 0.000 0.474 261 V N 4.456 124.413 119.914 0.072 0.000 2.417 261 V HA 0.471 4.690 4.120 0.164 0.000 0.291 261 V C 0.362 176.548 176.094 0.154 0.000 1.024 261 V CA -1.003 61.354 62.300 0.094 0.000 0.861 261 V CB 1.662 33.532 31.823 0.078 0.000 0.985 261 V HN 0.692 nan 8.190 nan 0.000 0.436 262 R N 4.172 124.746 120.500 0.123 0.000 2.207 262 R HA 0.500 4.939 4.340 0.164 0.000 0.334 262 R C -1.277 175.119 176.300 0.161 0.000 1.013 262 R CA -0.411 55.751 56.100 0.103 0.000 0.858 262 R CB 0.812 31.153 30.300 0.069 0.000 1.094 262 R HN 0.794 nan 8.270 nan 0.000 0.457 263 Y N 1.273 121.607 120.300 0.056 0.000 2.562 263 Y HA 0.709 5.357 4.550 0.164 0.000 0.343 263 Y C -1.223 174.724 175.900 0.079 0.000 1.025 263 Y CA -1.380 56.758 58.100 0.063 0.000 1.082 263 Y CB 1.606 40.085 38.460 0.031 0.000 1.264 263 Y HN 0.365 nan 8.280 nan 0.000 0.478 264 K N 1.951 122.463 120.400 0.186 0.000 2.588 264 K HA 0.617 5.035 4.320 0.164 0.000 0.250 264 K C -2.312 174.385 176.600 0.162 0.000 0.972 264 K CA -0.094 56.248 56.287 0.093 0.000 0.821 264 K CB 1.276 33.800 32.500 0.039 0.000 1.249 264 K HN 0.982 nan 8.250 nan 0.000 0.442 265 c N 2.642 121.325 118.600 0.140 0.000 2.493 265 c HA 0.460 5.128 4.570 0.164 0.000 0.326 265 c C 0.298 174.431 174.090 0.071 0.000 1.200 265 c CA -0.883 55.516 56.329 0.117 0.000 1.739 265 c CB 1.219 43.808 42.510 0.132 0.000 2.300 265 c HN 0.934 nan 8.230 nan 0.000 0.500 266 N N 0.931 119.665 118.700 0.057 0.000 3.091 266 N HA 0.294 5.133 4.740 0.164 0.000 0.301 266 N C -0.784 174.746 175.510 0.034 0.000 1.325 266 N CA 0.175 53.247 53.050 0.037 0.000 1.143 266 N CB -0.317 38.188 38.487 0.031 0.000 1.450 266 N HN 0.677 nan 8.380 nan 0.000 0.542 267 c N -1.719 116.904 118.600 0.039 0.000 3.259 267 c HA 0.826 5.494 4.570 0.164 0.000 0.328 267 c C 1.082 175.193 174.090 0.034 0.000 1.425 267 c CA -1.040 55.310 56.329 0.035 0.000 1.465 267 c CB 1.084 43.617 42.510 0.040 0.000 1.890 267 c HN 0.446 nan 8.230 nan 0.000 0.450 268 G N -0.374 108.443 108.800 0.029 0.000 2.588 268 G HA2 0.542 4.600 3.960 0.164 0.000 0.281 268 G HA3 0.542 4.600 3.960 0.164 0.000 0.281 268 G C 0.539 175.460 174.900 0.034 0.000 1.236 268 G CA 0.732 45.847 45.100 0.026 0.000 0.969 268 G HN 1.967 nan 8.290 nan 0.000 0.504 269 G N -0.621 108.196 108.800 0.029 0.000 2.552 269 G HA2 -0.185 3.874 3.960 0.164 0.000 0.265 269 G HA3 -0.185 3.874 3.960 0.164 0.000 0.265 269 G C 0.596 175.522 174.900 0.045 0.000 1.234 269 G CA 0.258 45.378 45.100 0.034 0.000 0.944 269 G HN 1.458 nan 8.290 nan 0.000 0.568 270 S N 2.591 118.329 115.700 0.062 0.000 4.051 270 S HA 0.146 4.715 4.470 0.164 0.000 0.215 270 S C 1.755 176.446 174.600 0.152 0.000 1.289 270 S CA 0.463 58.716 58.200 0.089 0.000 0.907 270 S CB -0.694 62.569 63.200 0.103 0.000 1.603 270 S HN 0.710 nan 8.310 nan 0.000 0.453 271 N N 1.990 120.751 118.700 0.101 0.000 2.354 271 N HA -0.100 4.739 4.740 0.164 0.000 0.179 271 N C 0.531 176.069 175.510 0.048 0.000 1.021 271 N CA 0.326 53.452 53.050 0.127 0.000 0.887 271 N CB 0.165 38.693 38.487 0.068 0.000 0.974 271 N HN 0.750 nan 8.380 nan 0.000 0.437 272 E N -0.347 119.761 120.200 -0.153 0.000 2.339 272 E HA 0.691 5.139 4.350 0.164 0.000 0.262 272 E C -0.548 175.676 176.600 -0.626 0.000 0.934 272 E CA -1.130 54.989 56.400 -0.467 0.000 0.802 272 E CB 2.547 32.106 29.700 -0.236 0.000 1.275 272 E HN 0.105 nan 8.360 nan 0.000 0.427 273 G N 0.198 108.558 108.800 -0.734 0.000 2.352 273 G HA2 0.257 4.316 3.960 0.164 0.000 0.303 273 G HA3 0.257 4.316 3.960 0.164 0.000 0.303 273 G C -2.029 172.721 174.900 -0.249 0.000 1.593 273 G CA -0.855 44.009 45.100 -0.394 0.000 0.963 273 G HN 0.495 nan 8.290 nan 0.000 0.685 274 L N 1.907 123.100 121.223 -0.049 0.000 2.315 274 L HA 0.686 5.124 4.340 0.164 0.000 0.278 274 L C 0.730 177.657 176.870 0.094 0.000 1.088 274 L CA -0.197 54.667 54.840 0.040 0.000 0.899 274 L CB 0.824 42.908 42.059 0.043 0.000 1.277 274 L HN 0.655 nan 8.230 nan 0.000 0.431 275 T N 1.392 116.048 114.554 0.170 0.000 2.875 275 T HA 0.224 4.673 4.350 0.164 0.000 0.284 275 T C 0.813 175.571 174.700 0.097 0.000 0.995 275 T CA 0.050 62.246 62.100 0.160 0.000 1.060 275 T CB 1.472 70.484 68.868 0.240 0.000 0.967 275 T HN 0.646 nan 8.240 nan 0.000 0.476 276 T N 2.271 116.863 114.554 0.063 0.000 3.001 276 T HA 0.253 4.702 4.350 0.164 0.000 0.251 276 T C 0.664 175.376 174.700 0.020 0.000 1.040 276 T CA 0.509 62.631 62.100 0.037 0.000 0.985 276 T CB -0.085 68.801 68.868 0.030 0.000 1.011 276 T HN 0.828 nan 8.240 nan 0.000 0.509 277 T N -0.502 114.065 114.554 0.021 0.000 2.930 277 T HA 0.614 5.062 4.350 0.164 0.000 0.290 277 T C -0.923 173.767 174.700 -0.016 0.000 1.052 277 T CA -0.901 61.200 62.100 0.001 0.000 1.017 277 T CB 1.386 70.256 68.868 0.003 0.000 1.137 277 T HN -0.146 nan 8.240 nan 0.000 0.511 278 D N 1.593 121.973 120.400 -0.034 0.000 2.443 278 D HA 0.319 5.058 4.640 0.164 0.000 0.239 278 D C -0.041 176.210 176.300 -0.082 0.000 1.136 278 D CA 0.345 54.307 54.000 -0.063 0.000 0.879 278 D CB 0.489 41.258 40.800 -0.053 0.000 1.195 278 D HN 0.305 nan 8.370 nan 0.000 0.443 279 K N 0.794 121.104 120.400 -0.149 0.000 2.422 279 K HA 0.565 4.983 4.320 0.164 0.000 0.251 279 K C -1.212 175.278 176.600 -0.185 0.000 0.933 279 K CA -0.943 55.231 56.287 -0.187 0.000 0.798 279 K CB 2.845 35.133 32.500 -0.354 0.000 1.238 279 K HN 0.177 nan 8.250 nan 0.000 0.428 280 V N 4.076 123.918 119.914 -0.120 0.000 2.495 280 V HA 0.462 4.681 4.120 0.164 0.000 0.298 280 V C -1.052 175.004 176.094 -0.063 0.000 1.031 280 V CA -0.870 61.378 62.300 -0.087 0.000 0.871 280 V CB 1.333 33.125 31.823 -0.052 0.000 0.988 280 V HN 0.519 nan 8.190 nan 0.000 0.432 281 I N 5.916 126.455 120.570 -0.052 0.000 2.460 281 I HA 0.414 4.682 4.170 0.164 0.000 0.277 281 I C 0.127 176.243 176.117 -0.002 0.000 1.057 281 I CA -0.425 60.868 61.300 -0.011 0.000 1.179 281 I CB 0.438 38.444 38.000 0.010 0.000 1.329 281 I HN 0.588 nan 8.210 nan 0.000 0.478 282 N N 5.490 124.191 118.700 0.002 0.000 2.482 282 N HA 0.180 5.018 4.740 0.164 0.000 0.260 282 N C 0.288 175.804 175.510 0.009 0.000 1.236 282 N CA -0.027 53.025 53.050 0.003 0.000 0.938 282 N CB 0.237 38.726 38.487 0.002 0.000 1.128 282 N HN 0.354 nan 8.380 nan 0.000 0.448 283 N N -0.837 117.867 118.700 0.008 0.000 2.740 283 N HA -0.193 4.645 4.740 0.164 0.000 0.248 283 N C -1.576 173.943 175.510 0.014 0.000 1.062 283 N CA 0.468 53.524 53.050 0.010 0.000 0.704 283 N CB -1.575 36.918 38.487 0.011 0.000 0.968 283 N HN 0.394 nan 8.380 nan 0.000 0.547 284 c N -0.037 118.571 118.600 0.013 0.000 2.888 284 c HA 0.576 5.244 4.570 0.164 0.000 0.308 284 c C -0.058 174.040 174.090 0.015 0.000 1.213 284 c CA -1.031 55.309 56.329 0.018 0.000 1.461 284 c CB 1.869 44.395 42.510 0.025 0.000 1.934 284 c HN 0.383 nan 8.230 nan 0.000 0.474 285 K N 2.607 123.018 120.400 0.018 0.000 2.123 285 K HA 0.452 4.871 4.320 0.164 0.000 0.259 285 K C 0.649 177.261 176.600 0.019 0.000 0.960 285 K CA -0.454 55.843 56.287 0.016 0.000 0.872 285 K CB 1.722 34.231 32.500 0.016 0.000 1.079 285 K HN 0.535 nan 8.250 nan 0.000 0.440 286 V N 2.920 122.843 119.914 0.015 0.000 2.568 286 V HA -0.221 3.997 4.120 0.164 0.000 0.253 286 V C 0.643 176.752 176.094 0.025 0.000 1.072 286 V CA 2.235 64.544 62.300 0.015 0.000 1.084 286 V CB -0.308 31.519 31.823 0.007 0.000 0.676 286 V HN 0.800 nan 8.190 nan 0.000 0.469 287 D N -1.063 119.353 120.400 0.027 0.000 2.277 287 D HA -0.093 4.645 4.640 0.164 0.000 0.208 287 D C 2.159 178.485 176.300 0.043 0.000 0.962 287 D CA 0.662 54.682 54.000 0.033 0.000 0.865 287 D CB -0.057 40.760 40.800 0.027 0.000 0.939 287 D HN 0.521 nan 8.370 nan 0.000 0.510 288 Q N -0.615 119.210 119.800 0.042 0.000 2.451 288 Q HA 0.081 4.520 4.340 0.164 0.000 0.206 288 Q C -0.103 175.938 176.000 0.069 0.000 0.947 288 Q CA 0.271 56.102 55.803 0.048 0.000 0.937 288 Q CB 0.406 29.168 28.738 0.039 0.000 1.025 288 Q HN 0.266 nan 8.270 nan 0.000 0.511 289 c N 0.279 118.926 118.600 0.079 0.000 2.454 289 c HA 0.447 5.115 4.570 0.164 0.000 0.336 289 c C -0.096 174.082 174.090 0.147 0.000 1.189 289 c CA -0.904 55.492 56.329 0.111 0.000 1.877 289 c CB 1.191 43.755 42.510 0.090 0.000 2.348 289 c HN 0.356 nan 8.230 nan 0.000 0.508 290 H N 0.797 119.908 119.070 0.069 0.000 2.609 290 H HA 0.661 5.315 4.556 0.164 0.000 0.344 290 H C -1.098 174.284 175.328 0.090 0.000 1.040 290 H CA -0.005 56.080 56.048 0.061 0.000 1.216 290 H CB 1.675 31.463 29.762 0.044 0.000 1.529 290 H HN 0.875 nan 8.280 nan 0.000 0.519 291 A N 3.459 126.082 122.820 -0.328 0.000 2.386 291 A HA 0.814 5.233 4.320 0.164 0.000 0.311 291 A C -1.330 176.106 177.584 -0.247 0.000 1.068 291 A CA -0.078 51.869 52.037 -0.151 0.000 0.743 291 A CB 1.449 20.421 19.000 -0.046 0.000 1.258 291 A HN 0.816 nan 8.150 nan 0.000 0.429 292 A N 1.285 124.061 122.820 -0.072 0.000 2.517 292 A HA 0.645 5.063 4.320 0.164 0.000 0.297 292 A C -1.038 176.572 177.584 0.043 0.000 1.050 292 A CA -0.422 51.602 52.037 -0.022 0.000 0.694 292 A CB 1.180 20.185 19.000 0.008 0.000 1.277 292 A HN 1.293 nan 8.150 nan 0.000 0.400 293 V N 2.593 122.555 119.914 0.080 0.000 2.461 293 V HA 0.454 4.673 4.120 0.164 0.000 0.275 293 V C 1.019 177.131 176.094 0.030 0.000 1.047 293 V CA 0.271 62.626 62.300 0.091 0.000 0.955 293 V CB 1.125 33.076 31.823 0.214 0.000 0.988 293 V HN 1.056 nan 8.190 nan 0.000 0.471 294 T N 1.920 116.452 114.554 -0.037 0.000 2.897 294 T HA 0.376 4.824 4.350 0.164 0.000 0.294 294 T C -0.163 174.399 174.700 -0.229 0.000 1.004 294 T CA -0.737 61.246 62.100 -0.194 0.000 1.106 294 T CB 0.421 69.114 68.868 -0.291 0.000 0.949 294 T HN 0.669 nan 8.240 nan 0.000 0.520 295 N N 1.330 119.851 118.700 -0.299 0.000 2.851 295 N HA 0.320 5.158 4.740 0.164 0.000 0.248 295 N C -0.384 175.052 175.510 -0.124 0.000 1.221 295 N CA -0.675 52.293 53.050 -0.136 0.000 0.847 295 N CB 0.597 39.077 38.487 -0.012 0.000 1.150 295 N HN 0.739 nan 8.380 nan 0.000 0.507 296 H N -0.255 118.850 119.070 0.059 0.000 2.622 296 H HA 0.206 4.860 4.556 0.164 0.000 0.269 296 H C 0.868 176.211 175.328 0.026 0.000 0.977 296 H CA 0.214 56.291 56.048 0.049 0.000 1.179 296 H CB 0.843 30.622 29.762 0.028 0.000 1.458 296 H HN 0.205 nan 8.280 nan 0.000 0.531 297 K N 0.258 120.721 120.400 0.106 0.000 2.379 297 K HA 0.097 4.516 4.320 0.164 0.000 0.194 297 K C 0.200 176.871 176.600 0.117 0.000 1.031 297 K CA 0.415 56.723 56.287 0.035 0.000 1.037 297 K CB 0.653 33.144 32.500 -0.016 0.000 0.824 297 K HN 0.017 nan 8.250 nan 0.000 0.516 298 K N -0.118 120.374 120.400 0.154 0.000 2.340 298 K HA 0.274 4.692 4.320 0.164 0.000 0.244 298 K C -0.960 175.811 176.600 0.284 0.000 0.973 298 K CA -0.625 55.785 56.287 0.205 0.000 0.828 298 K CB 1.477 34.090 32.500 0.187 0.000 1.226 298 K HN -0.163 nan 8.250 nan 0.000 0.437 299 W N 1.103 122.475 121.300 0.120 0.000 2.639 299 W HA 0.456 5.214 4.660 0.164 0.000 0.347 299 W C -0.147 176.400 176.519 0.046 0.000 1.067 299 W CA -0.492 56.901 57.345 0.079 0.000 1.218 299 W CB 1.532 31.030 29.460 0.065 0.000 1.393 299 W HN 0.481 nan 8.180 nan 0.000 0.557 300 Q N 1.517 121.401 119.800 0.140 0.000 2.377 300 Q HA 0.187 4.625 4.340 0.164 0.000 0.279 300 Q C -1.250 174.571 176.000 -0.299 0.000 1.049 300 Q CA -0.927 54.840 55.803 -0.059 0.000 0.825 300 Q CB 2.389 31.030 28.738 -0.161 0.000 1.401 300 Q HN 0.351 nan 8.270 nan 0.000 0.404 301 Y N 2.646 122.714 120.300 -0.386 0.000 2.712 301 Y HA -0.014 4.635 4.550 0.164 0.000 0.333 301 Y C 0.193 175.738 175.900 -0.591 0.000 1.225 301 Y CA 0.501 58.348 58.100 -0.421 0.000 1.499 301 Y CB 0.519 38.777 38.460 -0.337 0.000 1.288 301 Y HN 0.661 nan 8.280 nan 0.000 0.575 302 N N 4.446 122.374 118.700 -1.287 0.000 2.670 302 N HA -0.066 4.772 4.740 0.164 0.000 0.296 302 N C -0.979 173.856 175.510 -1.125 0.000 1.216 302 N CA 0.322 52.700 53.050 -1.121 0.000 1.123 302 N CB -0.493 37.600 38.487 -0.657 0.000 1.459 302 N HN 0.546 nan 8.380 nan 0.000 0.509 303 S N 2.568 117.807 115.700 -0.767 0.000 2.499 303 S HA 0.328 4.897 4.470 0.164 0.000 0.275 303 S C -1.369 173.173 174.600 -0.097 0.000 1.257 303 S CA -1.364 56.651 58.200 -0.309 0.000 1.050 303 S CB 0.893 64.065 63.200 -0.046 0.000 0.937 303 S HN 0.396 nan 8.310 nan 0.000 0.490 304 P HA 0.073 nan 4.420 nan 0.000 0.242 304 P C 0.649 177.996 177.300 0.077 0.000 1.197 304 P CA 0.499 63.618 63.100 0.033 0.000 0.765 304 P CB 0.014 31.745 31.700 0.052 0.000 0.936 305 L N -1.399 119.899 121.223 0.124 0.000 2.607 305 L HA 0.177 4.615 4.340 0.164 0.000 0.228 305 L C 0.527 177.496 176.870 0.164 0.000 1.123 305 L CA 0.025 54.971 54.840 0.178 0.000 0.890 305 L CB 0.230 42.438 42.059 0.250 0.000 1.103 305 L HN -0.268 nan 8.230 nan 0.000 0.468 306 V N 0.384 120.359 119.914 0.102 0.000 2.656 306 V HA 0.416 4.635 4.120 0.164 0.000 0.307 306 V C -2.111 174.009 176.094 0.043 0.000 1.051 306 V CA -1.536 60.810 62.300 0.076 0.000 0.893 306 V CB 2.032 33.863 31.823 0.013 0.000 0.999 306 V HN -0.041 nan 8.190 nan 0.000 0.426 307 P HA 0.280 nan 4.420 nan 0.000 0.274 307 P C -0.492 176.795 177.300 -0.021 0.000 1.237 307 P CA -0.574 62.532 63.100 0.009 0.000 0.793 307 P CB 1.026 32.732 31.700 0.011 0.000 0.977 308 R N 1.637 122.097 120.500 -0.066 0.000 2.641 308 R HA 0.109 4.547 4.340 0.164 0.000 0.269 308 R C 0.675 176.897 176.300 -0.129 0.000 1.074 308 R CA -0.465 55.534 56.100 -0.168 0.000 1.133 308 R CB 0.220 30.421 30.300 -0.164 0.000 1.029 308 R HN 0.498 nan 8.270 nan 0.000 0.488 309 N N 1.593 120.190 118.700 -0.172 0.000 2.452 309 N HA -0.022 4.816 4.740 0.164 0.000 0.266 309 N C 0.304 175.785 175.510 -0.048 0.000 1.175 309 N CA 0.317 53.328 53.050 -0.066 0.000 0.945 309 N CB 1.515 39.989 38.487 -0.022 0.000 1.063 309 N HN 0.674 nan 8.380 nan 0.000 0.472 310 A N 4.075 126.885 122.820 -0.017 0.000 1.930 310 A HA -0.155 4.263 4.320 0.164 0.000 0.217 310 A C 1.947 179.527 177.584 -0.008 0.000 1.175 310 A CA 1.372 53.399 52.037 -0.016 0.000 0.627 310 A CB -0.388 18.607 19.000 -0.009 0.000 0.815 310 A HN 0.884 nan 8.150 nan 0.000 0.443 311 E N -0.189 120.022 120.200 0.018 0.000 2.017 311 E HA -0.107 4.341 4.350 0.164 0.000 0.193 311 E C 0.399 176.994 176.600 -0.007 0.000 0.997 311 E CA 0.983 57.392 56.400 0.016 0.000 0.804 311 E CB -0.368 29.363 29.700 0.053 0.000 0.757 311 E HN 0.653 nan 8.360 nan 0.000 0.448 312 L N -0.925 120.294 121.223 -0.006 0.000 2.395 312 L HA 0.464 4.902 4.340 0.164 0.000 0.269 312 L C 0.935 177.785 176.870 -0.034 0.000 1.133 312 L CA -0.217 54.611 54.840 -0.019 0.000 0.812 312 L CB 1.024 43.081 42.059 -0.004 0.000 1.125 312 L HN 0.004 nan 8.230 nan 0.000 0.452 313 G N 0.886 109.667 108.800 -0.031 0.000 2.937 313 G HA2 -0.017 4.041 3.960 0.164 0.000 0.160 313 G HA3 -0.017 4.041 3.960 0.164 0.000 0.160 313 G C 0.098 174.967 174.900 -0.052 0.000 1.863 313 G CA 0.168 45.245 45.100 -0.038 0.000 0.941 313 G HN 0.773 nan 8.290 nan 0.000 0.419 314 D N 0.869 121.244 120.400 -0.041 0.000 2.538 314 D HA 0.161 4.899 4.640 0.164 0.000 0.234 314 D C 0.441 176.721 176.300 -0.033 0.000 1.191 314 D CA -0.055 53.918 54.000 -0.046 0.000 0.828 314 D CB 0.029 40.806 40.800 -0.038 0.000 0.981 314 D HN 0.133 nan 8.370 nan 0.000 0.490 315 R N 1.733 122.220 120.500 -0.020 0.000 2.370 315 R HA 0.233 4.672 4.340 0.164 0.000 0.309 315 R C 0.604 176.923 176.300 0.032 0.000 1.059 315 R CA 0.281 56.392 56.100 0.019 0.000 0.981 315 R CB 0.512 30.841 30.300 0.049 0.000 0.972 315 R HN 0.145 nan 8.270 nan 0.000 0.437 316 K N 0.273 120.684 120.400 0.018 0.000 2.551 316 K HA 0.587 5.006 4.320 0.164 0.000 0.269 316 K C -0.845 175.682 176.600 -0.121 0.000 0.949 316 K CA -1.102 55.158 56.287 -0.046 0.000 0.849 316 K CB 1.934 34.385 32.500 -0.082 0.000 1.411 316 K HN 0.526 nan 8.250 nan 0.000 0.432 317 G N 0.883 109.478 108.800 -0.343 0.000 2.735 317 G HA2 0.706 4.765 3.960 0.164 0.000 0.301 317 G HA3 0.706 4.765 3.960 0.164 0.000 0.301 317 G C -1.543 173.007 174.900 -0.583 0.000 1.279 317 G CA -1.056 43.754 45.100 -0.485 0.000 1.019 317 G HN 0.758 nan 8.290 nan 0.000 0.497 318 K N -1.292 118.809 120.400 -0.499 0.000 2.498 318 K HA 0.683 5.101 4.320 0.164 0.000 0.254 318 K C -1.210 175.389 176.600 -0.002 0.000 0.933 318 K CA -0.853 55.251 56.287 -0.304 0.000 0.806 318 K CB 2.367 34.668 32.500 -0.332 0.000 1.301 318 K HN 0.729 nan 8.250 nan 0.000 0.432 319 I N -1.816 118.802 120.570 0.079 0.000 2.647 319 I HA 0.451 4.720 4.170 0.164 0.000 0.295 319 I C -0.818 175.427 176.117 0.213 0.000 1.078 319 I CA -1.163 60.280 61.300 0.238 0.000 1.048 319 I CB 1.863 39.960 38.000 0.162 0.000 1.239 319 I HN 0.667 nan 8.210 nan 0.000 0.421 320 H N 4.561 123.795 119.070 0.274 0.000 2.707 320 H HA 0.558 5.212 4.556 0.164 0.000 0.359 320 H C -0.199 175.135 175.328 0.010 0.000 1.113 320 H CA -0.030 56.048 56.048 0.050 0.000 1.422 320 H CB 1.198 30.906 29.762 -0.089 0.000 1.443 320 H HN 0.636 nan 8.280 nan 0.000 0.591 321 I N 0.878 121.488 120.570 0.066 0.000 2.603 321 I HA 0.558 4.826 4.170 0.164 0.000 0.300 321 I C -2.720 173.237 176.117 -0.266 0.000 1.017 321 I CA -2.709 58.510 61.300 -0.135 0.000 1.098 321 I CB 2.334 40.117 38.000 -0.361 0.000 1.279 321 I HN 0.363 nan 8.210 nan 0.000 0.437 322 P HA 0.301 nan 4.420 nan 0.000 0.277 322 P C -0.719 176.238 177.300 -0.571 0.000 1.271 322 P CA 0.024 62.760 63.100 -0.608 0.000 0.795 322 P CB 0.208 31.311 31.700 -0.996 0.000 1.101 323 F N -3.929 115.977 119.950 -0.072 0.000 2.905 323 F HA -0.140 4.486 4.527 0.165 0.000 0.291 323 F C -1.882 173.929 175.800 0.019 0.000 1.002 323 F CA -0.493 57.493 58.000 -0.023 0.000 0.978 323 F CB -3.123 35.865 39.000 -0.019 0.000 1.036 323 F HN 0.240 nan 8.300 nan 0.000 0.820 324 P HA 0.269 nan 4.420 nan 0.000 0.274 324 P C 0.127 177.531 177.300 0.174 0.000 1.237 324 P CA -0.479 62.688 63.100 0.112 0.000 0.793 324 P CB 1.474 33.182 31.700 0.013 0.000 0.977 325 L N 1.647 122.959 121.223 0.148 0.000 2.410 325 L HA 0.475 4.914 4.340 0.164 0.000 0.273 325 L C -0.187 176.651 176.870 -0.054 0.000 1.152 325 L CA 0.344 55.150 54.840 -0.056 0.000 0.855 325 L CB -0.315 41.670 42.059 -0.124 0.000 1.129 325 L HN 0.556 nan 8.230 nan 0.000 0.463 326 A N 4.375 127.143 122.820 -0.088 0.000 2.515 326 A HA 0.521 4.939 4.320 0.164 0.000 0.298 326 A C -1.187 176.358 177.584 -0.065 0.000 1.059 326 A CA -0.922 51.083 52.037 -0.054 0.000 0.698 326 A CB 1.038 20.022 19.000 -0.026 0.000 1.289 326 A HN 0.749 nan 8.150 nan 0.000 0.404 327 N N 1.212 119.885 118.700 -0.045 0.000 2.442 327 N HA 0.386 5.225 4.740 0.164 0.000 0.265 327 N C 0.064 175.556 175.510 -0.030 0.000 1.138 327 N CA 0.297 53.323 53.050 -0.040 0.000 0.956 327 N CB 1.312 39.782 38.487 -0.029 0.000 1.067 327 N HN 0.943 nan 8.380 nan 0.000 0.474 328 V N -0.372 119.524 119.914 -0.029 0.000 3.204 328 V HA 0.681 4.899 4.120 0.164 0.000 0.308 328 V C -0.007 176.079 176.094 -0.013 0.000 1.324 328 V CA -0.795 61.494 62.300 -0.018 0.000 1.042 328 V CB 1.349 33.163 31.823 -0.016 0.000 1.167 328 V HN 0.587 nan 8.190 nan 0.000 0.478 329 T N 0.151 114.701 114.554 -0.007 0.000 2.824 329 T HA 0.567 5.015 4.350 0.164 0.000 0.282 329 T C -0.968 173.734 174.700 0.004 0.000 0.993 329 T CA -0.087 62.011 62.100 -0.003 0.000 0.967 329 T CB 0.910 69.775 68.868 -0.004 0.000 0.960 329 T HN 0.926 nan 8.240 nan 0.000 0.441 330 c N 4.171 122.776 118.600 0.009 0.000 2.298 330 c HA 0.524 5.192 4.570 0.164 0.000 0.323 330 c C 0.527 174.626 174.090 0.016 0.000 1.284 330 c CA -0.971 55.375 56.329 0.028 0.000 1.577 330 c CB 0.132 42.672 42.510 0.049 0.000 2.249 330 c HN 0.811 nan 8.230 nan 0.000 0.497 331 R N 2.164 122.665 120.500 0.002 0.000 2.265 331 R HA 0.557 4.995 4.340 0.164 0.000 0.314 331 R C -0.371 175.856 176.300 -0.122 0.000 1.053 331 R CA -0.161 55.902 56.100 -0.062 0.000 0.931 331 R CB 0.980 31.238 30.300 -0.071 0.000 1.024 331 R HN 0.700 nan 8.270 nan 0.000 0.457 332 V N 1.194 120.991 119.914 -0.195 0.000 2.628 332 V HA 0.614 4.833 4.120 0.164 0.000 0.306 332 V C -2.353 173.489 176.094 -0.421 0.000 1.045 332 V CA -2.881 59.201 62.300 -0.364 0.000 0.905 332 V CB 1.767 33.518 31.823 -0.120 0.000 0.997 332 V HN 0.625 nan 8.190 nan 0.000 0.436 333 P HA 0.341 nan 4.420 nan 0.000 0.274 333 P C -1.051 176.138 177.300 -0.186 0.000 1.231 333 P CA -0.325 62.572 63.100 -0.338 0.000 0.790 333 P CB 0.854 32.365 31.700 -0.316 0.000 0.951 334 K N 1.170 121.500 120.400 -0.117 0.000 2.293 334 K HA 0.526 4.945 4.320 0.164 0.000 0.267 334 K C 0.050 176.640 176.600 -0.017 0.000 1.010 334 K CA -0.681 55.566 56.287 -0.067 0.000 0.875 334 K CB 1.456 33.933 32.500 -0.039 0.000 1.106 334 K HN 0.494 nan 8.250 nan 0.000 0.450 335 A N 3.723 126.499 122.820 -0.073 0.000 2.531 335 A HA 0.006 4.424 4.320 0.164 0.000 0.236 335 A C 0.298 177.980 177.584 0.164 0.000 1.062 335 A CA -0.173 51.829 52.037 -0.058 0.000 0.760 335 A CB 0.057 18.803 19.000 -0.423 0.000 0.995 335 A HN 0.892 nan 8.150 nan 0.000 0.501 336 R N 3.132 123.761 120.500 0.216 0.000 2.538 336 R HA 0.016 4.455 4.340 0.164 0.000 0.282 336 R C -0.898 175.613 176.300 0.350 0.000 1.009 336 R CA -0.364 55.876 56.100 0.235 0.000 1.063 336 R CB -0.014 30.380 30.300 0.156 0.000 0.945 336 R HN 0.631 nan 8.270 nan 0.000 0.414 337 N N 4.915 123.773 118.700 0.263 0.000 2.411 337 N HA 0.055 4.894 4.740 0.164 0.000 0.265 337 N C -1.882 173.672 175.510 0.073 0.000 1.266 337 N CA -0.626 52.553 53.050 0.216 0.000 0.889 337 N CB 0.225 38.788 38.487 0.127 0.000 1.069 337 N HN 0.567 nan 8.380 nan 0.000 0.476 338 P HA 0.088 nan 4.420 nan 0.000 0.274 338 P C -0.480 176.747 177.300 -0.122 0.000 1.246 338 P CA -0.253 62.768 63.100 -0.132 0.000 0.795 338 P CB 0.443 31.912 31.700 -0.384 0.000 1.006 339 T N 0.822 115.335 114.554 -0.069 0.000 2.752 339 T HA 0.235 4.684 4.350 0.164 0.000 0.295 339 T C 0.209 174.802 174.700 -0.178 0.000 0.923 339 T CA -0.158 61.888 62.100 -0.091 0.000 1.112 339 T CB -0.171 68.685 68.868 -0.020 0.000 0.884 339 T HN 0.091 nan 8.240 nan 0.000 0.525 340 V N 5.153 124.923 119.914 -0.240 0.000 2.398 340 V HA 0.571 4.789 4.120 0.164 0.000 0.286 340 V C 0.610 176.392 176.094 -0.519 0.000 1.026 340 V CA -0.871 61.207 62.300 -0.371 0.000 0.868 340 V CB 1.484 33.096 31.823 -0.351 0.000 0.982 340 V HN 1.059 nan 8.190 nan 0.000 0.443 341 T N 1.799 116.036 114.554 -0.528 0.000 2.908 341 T HA 0.772 5.221 4.350 0.164 0.000 0.290 341 T C -0.954 173.429 174.700 -0.528 0.000 1.034 341 T CA -0.670 61.131 62.100 -0.498 0.000 1.010 341 T CB 1.504 70.224 68.868 -0.248 0.000 1.068 341 T HN 0.357 nan 8.240 nan 0.000 0.481 342 Y N -0.296 119.954 120.300 -0.083 0.000 2.549 342 Y HA 0.764 5.414 4.550 0.167 0.000 0.339 342 Y C 0.877 176.736 175.900 -0.067 0.000 1.053 342 Y CA -0.973 57.077 58.100 -0.085 0.000 1.105 342 Y CB 2.534 40.964 38.460 -0.050 0.000 1.258 342 Y HN 1.178 nan 8.280 nan 0.000 0.478 343 G N 0.534 109.406 108.800 0.120 0.000 2.682 343 G HA2 0.394 4.452 3.960 0.164 0.000 0.290 343 G HA3 0.394 4.452 3.960 0.164 0.000 0.290 343 G C -1.927 172.989 174.900 0.026 0.000 1.425 343 G CA -1.318 43.808 45.100 0.043 0.000 0.807 343 G HN 0.416 nan 8.290 nan 0.000 0.482 344 K N 0.518 120.924 120.400 0.010 0.000 2.361 344 K HA 0.121 4.540 4.320 0.164 0.000 0.283 344 K C 0.646 177.243 176.600 -0.003 0.000 1.078 344 K CA 0.599 56.887 56.287 0.003 0.000 1.041 344 K CB -0.783 31.718 32.500 0.002 0.000 0.932 344 K HN 0.534 nan 8.250 nan 0.000 0.462 345 N N 2.209 120.907 118.700 -0.003 0.000 2.721 345 N HA -0.278 4.561 4.740 0.164 0.000 0.249 345 N C -1.152 174.342 175.510 -0.026 0.000 1.072 345 N CA 1.118 54.164 53.050 -0.007 0.000 0.710 345 N CB -0.759 37.728 38.487 0.000 0.000 0.993 345 N HN 0.745 nan 8.380 nan 0.000 0.547 346 Q N -0.091 119.691 119.800 -0.031 0.000 2.309 346 Q HA 0.670 5.108 4.340 0.164 0.000 0.273 346 Q C -1.871 174.091 176.000 -0.062 0.000 1.040 346 Q CA -0.765 55.002 55.803 -0.059 0.000 0.834 346 Q CB 2.351 31.058 28.738 -0.051 0.000 1.345 346 Q HN 0.064 nan 8.270 nan 0.000 0.414 347 V N 5.316 125.140 119.914 -0.151 0.000 2.487 347 V HA 0.585 4.803 4.120 0.164 0.000 0.298 347 V C -1.326 174.611 176.094 -0.262 0.000 1.028 347 V CA -0.555 61.609 62.300 -0.226 0.000 0.860 347 V CB 1.646 33.167 31.823 -0.503 0.000 0.991 347 V HN 0.716 nan 8.190 nan 0.000 0.427 348 I N 7.538 127.952 120.570 -0.260 0.000 2.382 348 I HA 0.517 4.785 4.170 0.164 0.000 0.286 348 I C -0.036 175.911 176.117 -0.284 0.000 1.002 348 I CA -0.011 61.142 61.300 -0.244 0.000 1.135 348 I CB 1.733 39.623 38.000 -0.184 0.000 1.288 348 I HN 0.459 nan 8.210 nan 0.000 0.448 349 M N 6.796 126.226 119.600 -0.283 0.000 2.311 349 M HA 0.495 5.073 4.480 0.164 0.000 0.325 349 M C -0.924 175.204 176.300 -0.288 0.000 1.061 349 M CA -0.517 54.603 55.300 -0.300 0.000 0.957 349 M CB 1.877 34.273 32.600 -0.340 0.000 1.646 349 M HN 0.350 nan 8.290 nan 0.000 0.434 350 L N 5.277 126.351 121.223 -0.250 0.000 2.288 350 L HA 0.424 4.862 4.340 0.164 0.000 0.283 350 L C -0.851 175.807 176.870 -0.352 0.000 1.072 350 L CA -0.332 54.351 54.840 -0.262 0.000 0.862 350 L CB 0.140 42.156 42.059 -0.071 0.000 1.245 350 L HN 0.579 nan 8.230 nan 0.000 0.432 351 L N 3.815 124.741 121.223 -0.496 0.000 2.319 351 L HA 0.222 4.660 4.340 0.164 0.000 0.280 351 L C -0.762 175.844 176.870 -0.439 0.000 1.099 351 L CA -0.131 54.399 54.840 -0.517 0.000 0.828 351 L CB 0.201 41.865 42.059 -0.658 0.000 1.150 351 L HN 0.428 nan 8.230 nan 0.000 0.442 352 Y N 3.789 124.080 120.300 -0.015 0.000 2.837 352 Y HA 0.295 4.963 4.550 0.197 0.000 0.356 352 Y C -2.019 173.941 175.900 0.100 0.000 1.035 352 Y CA -2.262 55.855 58.100 0.028 0.000 1.165 352 Y CB 0.441 38.904 38.460 0.005 0.000 1.147 352 Y HN 0.428 nan 8.280 nan 0.000 0.628 353 P HA 0.146 nan 4.420 nan 0.000 0.279 353 P C -0.061 177.197 177.300 -0.069 0.000 1.239 353 P CA -0.156 63.010 63.100 0.110 0.000 0.789 353 P CB 1.809 33.599 31.700 0.148 0.000 0.933 354 D N 0.197 120.500 120.400 -0.163 0.000 2.348 354 D HA 0.010 4.749 4.640 0.164 0.000 0.211 354 D C 0.701 177.025 176.300 0.040 0.000 0.998 354 D CA 0.984 54.946 54.000 -0.064 0.000 0.873 354 D CB 0.288 41.098 40.800 0.016 0.000 0.925 354 D HN 0.646 nan 8.370 nan 0.000 0.524 355 H N -2.157 116.973 119.070 0.101 0.000 2.967 355 H HA 0.305 4.964 4.556 0.170 0.000 0.318 355 H C -3.198 172.196 175.328 0.109 0.000 1.375 355 H CA -1.947 54.173 56.048 0.121 0.000 1.132 355 H CB 0.221 30.064 29.762 0.134 0.000 1.848 355 H HN -0.365 nan 8.280 nan 0.000 0.524 356 P HA 0.066 nan 4.420 nan 0.000 0.260 356 P C -0.553 177.007 177.300 0.432 0.000 1.185 356 P CA 0.626 63.903 63.100 0.295 0.000 0.763 356 P CB 0.231 32.020 31.700 0.148 0.000 0.776 357 T N 4.420 119.132 114.554 0.264 0.000 2.812 357 T HA 0.351 4.800 4.350 0.164 0.000 0.282 357 T C -0.350 174.191 174.700 -0.264 0.000 0.990 357 T CA -0.552 61.472 62.100 -0.127 0.000 0.960 357 T CB 0.777 69.202 68.868 -0.739 0.000 0.948 357 T HN 0.118 nan 8.240 nan 0.000 0.438 358 L N 4.430 125.246 121.223 -0.679 0.000 2.313 358 L HA 0.566 5.005 4.340 0.164 0.000 0.282 358 L C -0.766 175.875 176.870 -0.381 0.000 1.092 358 L CA -0.448 53.815 54.840 -0.961 0.000 0.831 358 L CB 0.323 41.476 42.059 -1.511 0.000 1.159 358 L HN 0.589 nan 8.230 nan 0.000 0.442 359 L N 5.800 126.950 121.223 -0.120 0.000 2.287 359 L HA 0.717 5.156 4.340 0.164 0.000 0.287 359 L C -0.408 176.479 176.870 0.028 0.000 1.022 359 L CA 0.245 55.185 54.840 0.167 0.000 0.814 359 L CB 1.446 43.728 42.059 0.371 0.000 1.217 359 L HN 0.802 nan 8.230 nan 0.000 0.420 360 S N 3.728 119.464 115.700 0.059 0.000 2.548 360 S HA 0.855 5.423 4.470 0.164 0.000 0.286 360 S C -1.064 173.594 174.600 0.096 0.000 1.098 360 S CA -0.602 57.555 58.200 -0.072 0.000 0.930 360 S CB 1.578 64.788 63.200 0.016 0.000 1.070 360 S HN 0.690 nan 8.310 nan 0.000 0.480 361 Y N -0.831 119.389 120.300 -0.133 0.000 2.581 361 Y HA 0.866 5.511 4.550 0.158 0.000 0.337 361 Y C -0.860 175.021 175.900 -0.031 0.000 1.108 361 Y CA -1.335 56.739 58.100 -0.044 0.000 1.033 361 Y CB 1.239 39.678 38.460 -0.035 0.000 1.318 361 Y HN 1.075 nan 8.280 nan 0.000 0.459 362 R N 0.822 121.433 120.500 0.184 0.000 2.643 362 R HA 0.536 4.975 4.340 0.164 0.000 0.269 362 R C -1.826 174.536 176.300 0.103 0.000 1.037 362 R CA -1.002 55.178 56.100 0.132 0.000 0.894 362 R CB 1.295 31.689 30.300 0.156 0.000 1.238 362 R HN 0.607 nan 8.270 nan 0.000 0.459 363 N N 2.248 120.996 118.700 0.080 0.000 2.530 363 N HA 0.159 4.998 4.740 0.164 0.000 0.273 363 N C 0.032 175.562 175.510 0.033 0.000 1.173 363 N CA -0.060 53.018 53.050 0.045 0.000 0.967 363 N CB 0.964 39.480 38.487 0.048 0.000 1.109 363 N HN 0.646 nan 8.380 nan 0.000 0.453 364 M N 1.034 120.640 119.600 0.011 0.000 2.719 364 M HA 0.178 4.756 4.480 0.164 0.000 0.247 364 M C 0.980 177.317 176.300 0.061 0.000 1.287 364 M CA -0.255 55.063 55.300 0.030 0.000 1.004 364 M CB 0.068 32.675 32.600 0.012 0.000 1.514 364 M HN 0.539 nan 8.290 nan 0.000 0.462 365 G N -0.321 108.511 108.800 0.053 0.000 3.119 365 G HA2 0.207 4.265 3.960 0.164 0.000 0.206 365 G HA3 0.207 4.265 3.960 0.164 0.000 0.206 365 G C 0.237 175.163 174.900 0.044 0.000 1.313 365 G CA -0.291 44.841 45.100 0.054 0.000 1.010 365 G HN 0.287 nan 8.290 nan 0.000 0.578 366 E N -0.754 119.469 120.200 0.039 0.000 2.110 366 E HA -0.099 4.349 4.350 0.164 0.000 0.193 366 E C 0.563 177.181 176.600 0.030 0.000 0.988 366 E CA 0.747 57.166 56.400 0.031 0.000 0.804 366 E CB 0.115 29.832 29.700 0.028 0.000 0.745 366 E HN 0.432 nan 8.360 nan 0.000 0.458 367 E N 0.596 120.816 120.200 0.032 0.000 2.103 367 E HA 0.091 4.540 4.350 0.164 0.000 0.254 367 E C -1.944 174.680 176.600 0.040 0.000 0.940 367 E CA -2.023 54.397 56.400 0.033 0.000 0.771 367 E CB 1.070 30.788 29.700 0.030 0.000 1.153 367 E HN 0.111 nan 8.360 nan 0.000 0.428 368 P HA -0.116 nan 4.420 nan 0.000 0.217 368 P C 0.075 177.414 177.300 0.066 0.000 1.151 368 P CA 0.595 63.729 63.100 0.058 0.000 0.828 368 P CB 0.001 31.737 31.700 0.061 0.000 0.788 369 N N -1.169 117.565 118.700 0.058 0.000 2.667 369 N HA -0.253 4.586 4.740 0.164 0.000 0.263 369 N C -0.814 174.702 175.510 0.010 0.000 1.038 369 N CA 0.154 53.228 53.050 0.040 0.000 0.749 369 N CB -2.319 36.188 38.487 0.033 0.000 0.892 369 N HN 0.234 nan 8.380 nan 0.000 0.546 370 Y N 1.420 121.672 120.300 -0.080 0.000 2.632 370 Y HA 0.229 4.880 4.550 0.168 0.000 0.329 370 Y C 0.148 175.913 175.900 -0.224 0.000 1.174 370 Y CA 0.459 58.472 58.100 -0.145 0.000 1.469 370 Y CB 0.480 38.877 38.460 -0.105 0.000 1.242 370 Y HN 0.267 nan 8.280 nan 0.000 0.540 371 Q N 5.690 124.779 119.800 -1.184 0.000 2.372 371 Q HA 0.336 4.775 4.340 0.164 0.000 0.273 371 Q C -1.356 173.857 176.000 -1.311 0.000 1.078 371 Q CA -0.884 54.261 55.803 -1.097 0.000 0.806 371 Q CB 2.432 30.585 28.738 -0.974 0.000 1.332 371 Q HN 0.876 nan 8.270 nan 0.000 0.435 372 E N -0.143 119.613 120.200 -0.741 0.000 2.356 372 E HA 0.677 5.126 4.350 0.164 0.000 0.275 372 E C -1.251 175.230 176.600 -0.198 0.000 0.904 372 E CA -0.901 55.228 56.400 -0.452 0.000 0.757 372 E CB 2.373 31.891 29.700 -0.303 0.000 1.232 372 E HN 0.509 nan 8.360 nan 0.000 0.442 373 E N 1.606 121.727 120.200 -0.132 0.000 2.335 373 E HA 0.304 4.753 4.350 0.164 0.000 0.280 373 E C -1.711 174.875 176.600 -0.023 0.000 0.918 373 E CA -1.007 55.389 56.400 -0.005 0.000 0.765 373 E CB 0.936 30.675 29.700 0.065 0.000 1.218 373 E HN 0.514 nan 8.360 nan 0.000 0.425 374 W N 2.595 123.936 121.300 0.068 0.000 2.387 374 W HA 0.371 5.117 4.660 0.142 0.000 0.310 374 W C -0.465 176.115 176.519 0.101 0.000 1.181 374 W CA -0.511 56.877 57.345 0.072 0.000 1.333 374 W CB 1.412 30.899 29.460 0.045 0.000 1.286 374 W HN 0.288 nan 8.180 nan 0.000 0.455 375 V N 6.766 126.879 119.914 0.332 0.000 2.389 375 V HA -0.003 4.215 4.120 0.164 0.000 0.264 375 V C 0.929 177.195 176.094 0.287 0.000 1.049 375 V CA -0.362 62.123 62.300 0.309 0.000 0.932 375 V CB 0.955 33.034 31.823 0.427 0.000 1.011 375 V HN 0.622 nan 8.190 nan 0.000 0.475 376 M N 2.493 122.236 119.600 0.239 0.000 2.325 376 M HA 0.215 4.794 4.480 0.164 0.000 0.265 376 M C 0.907 177.338 176.300 0.219 0.000 1.094 376 M CA 1.436 56.866 55.300 0.217 0.000 1.161 376 M CB -0.493 32.221 32.600 0.190 0.000 1.358 376 M HN 0.702 nan 8.290 nan 0.000 0.446 377 H N -0.120 119.018 119.070 0.114 0.000 3.199 377 H HA 0.360 4.929 4.556 0.021 0.000 0.292 377 H C -0.611 174.739 175.328 0.036 0.000 1.600 377 H CA -0.721 55.378 56.048 0.085 0.000 1.235 377 H CB 1.430 31.232 29.762 0.066 0.000 1.839 377 H HN -0.092 nan 8.280 nan 0.000 0.623 378 K N 2.098 122.606 120.400 0.179 0.000 2.405 378 K HA -0.020 4.399 4.320 0.164 0.000 0.276 378 K C -0.098 176.455 176.600 -0.078 0.000 1.099 378 K CA 0.912 57.168 56.287 -0.051 0.000 1.120 378 K CB 0.228 32.734 32.500 0.011 0.000 0.877 378 K HN 0.239 nan 8.250 nan 0.000 0.472 379 K N 2.928 123.223 120.400 -0.176 0.000 2.535 379 K HA 0.100 4.519 4.320 0.164 0.000 0.251 379 K C -1.413 175.063 176.600 -0.207 0.000 0.942 379 K CA -0.526 55.681 56.287 -0.133 0.000 0.798 379 K CB 1.686 34.156 32.500 -0.049 0.000 1.267 379 K HN 0.510 nan 8.250 nan 0.000 0.434 380 E N 3.510 123.607 120.200 -0.172 0.000 2.200 380 E HA 0.222 4.670 4.350 0.164 0.000 0.283 380 E C -0.856 175.649 176.600 -0.158 0.000 1.015 380 E CA -0.737 55.554 56.400 -0.181 0.000 0.819 380 E CB 1.187 30.801 29.700 -0.144 0.000 1.081 380 E HN 0.402 nan 8.360 nan 0.000 0.397 381 V N 1.982 121.780 119.914 -0.194 0.000 2.417 381 V HA 0.488 4.707 4.120 0.164 0.000 0.291 381 V C -0.332 175.636 176.094 -0.210 0.000 1.024 381 V CA -0.881 61.305 62.300 -0.189 0.000 0.861 381 V CB 1.468 33.171 31.823 -0.200 0.000 0.985 381 V HN 0.328 nan 8.190 nan 0.000 0.436 382 V N 6.593 126.397 119.914 -0.182 0.000 2.333 382 V HA 0.527 4.746 4.120 0.164 0.000 0.274 382 V C -0.243 175.722 176.094 -0.215 0.000 1.028 382 V CA -0.210 61.984 62.300 -0.177 0.000 0.851 382 V CB 1.025 32.775 31.823 -0.122 0.000 1.000 382 V HN 0.772 nan 8.190 nan 0.000 0.456 383 L N 4.614 125.681 121.223 -0.259 0.000 2.365 383 L HA 0.597 5.035 4.340 0.164 0.000 0.273 383 L C 0.527 177.277 176.870 -0.200 0.000 1.000 383 L CA -0.109 54.547 54.840 -0.307 0.000 0.819 383 L CB 2.484 44.268 42.059 -0.459 0.000 1.284 383 L HN 0.755 nan 8.230 nan 0.000 0.418 384 T N 0.064 114.535 114.554 -0.139 0.000 2.749 384 T HA 0.537 4.985 4.350 0.164 0.000 0.295 384 T C -0.140 174.521 174.700 -0.065 0.000 0.936 384 T CA -0.692 61.360 62.100 -0.079 0.000 1.060 384 T CB 0.682 69.525 68.868 -0.041 0.000 0.904 384 T HN 0.204 nan 8.240 nan 0.000 0.500 385 V N 7.296 127.177 119.914 -0.055 0.000 2.334 385 V HA 0.348 4.567 4.120 0.164 0.000 0.267 385 V C -1.696 174.395 176.094 -0.004 0.000 1.040 385 V CA -1.737 60.543 62.300 -0.034 0.000 0.866 385 V CB 0.454 32.258 31.823 -0.032 0.000 1.019 385 V HN 0.825 nan 8.190 nan 0.000 0.468 386 P HA 0.229 nan 4.420 nan 0.000 0.276 386 P C 0.939 178.273 177.300 0.057 0.000 1.261 386 P CA -0.259 62.858 63.100 0.027 0.000 0.800 386 P CB 0.842 32.560 31.700 0.029 0.000 1.066 387 T N -0.063 114.534 114.554 0.071 0.000 2.759 387 T HA -0.162 4.287 4.350 0.164 0.000 0.269 387 T C 1.372 176.172 174.700 0.166 0.000 1.042 387 T CA 1.842 64.005 62.100 0.106 0.000 1.140 387 T CB -0.530 68.383 68.868 0.075 0.000 0.864 387 T HN 0.508 nan 8.240 nan 0.000 0.455 388 E N 0.481 120.761 120.200 0.132 0.000 2.204 388 E HA 0.315 4.763 4.350 0.164 0.000 0.194 388 E C 1.135 177.848 176.600 0.190 0.000 0.989 388 E CA 0.609 57.105 56.400 0.161 0.000 0.824 388 E CB -0.176 29.584 29.700 0.099 0.000 0.756 388 E HN 0.598 nan 8.360 nan 0.000 0.477 389 G N -0.338 108.483 108.800 0.034 0.000 2.539 389 G HA2 0.027 4.085 3.960 0.164 0.000 0.686 389 G HA3 0.027 4.085 3.960 0.164 0.000 0.686 389 G C -1.700 173.048 174.900 -0.253 0.000 1.258 389 G CA -0.704 44.195 45.100 -0.336 0.000 0.846 389 G HN 0.111 nan 8.290 nan 0.000 0.647 390 L N 0.302 121.339 121.223 -0.310 0.000 2.385 390 L HA 0.827 5.265 4.340 0.164 0.000 0.273 390 L C -0.032 176.772 176.870 -0.109 0.000 0.990 390 L CA -0.669 54.106 54.840 -0.108 0.000 0.821 390 L CB 1.846 43.902 42.059 -0.004 0.000 1.279 390 L HN 0.749 nan 8.230 nan 0.000 0.412 391 E N 3.985 124.167 120.200 -0.029 0.000 2.133 391 E HA 0.563 5.011 4.350 0.164 0.000 0.274 391 E C -1.740 174.931 176.600 0.119 0.000 0.930 391 E CA -0.637 55.757 56.400 -0.009 0.000 0.770 391 E CB 1.596 31.281 29.700 -0.026 0.000 1.104 391 E HN 0.494 nan 8.360 nan 0.000 0.403 392 V N 3.724 123.738 119.914 0.167 0.000 2.487 392 V HA 0.345 4.564 4.120 0.164 0.000 0.298 392 V C -0.297 175.851 176.094 0.091 0.000 1.028 392 V CA -0.746 61.699 62.300 0.241 0.000 0.860 392 V CB 1.907 33.971 31.823 0.402 0.000 0.991 392 V HN 0.685 nan 8.190 nan 0.000 0.427 393 T N 4.824 119.423 114.554 0.076 0.000 2.772 393 T HA 0.307 4.755 4.350 0.164 0.000 0.288 393 T C -0.702 174.053 174.700 0.092 0.000 0.994 393 T CA -0.191 61.886 62.100 -0.038 0.000 0.951 393 T CB 0.819 69.666 68.868 -0.036 0.000 0.933 393 T HN 0.788 nan 8.240 nan 0.000 0.447 394 W N 4.689 125.879 121.300 -0.184 0.000 2.299 394 W HA 0.434 5.175 4.660 0.135 0.000 0.319 394 W C 0.608 177.088 176.519 -0.064 0.000 1.008 394 W CA -0.423 56.893 57.345 -0.048 0.000 1.384 394 W CB 0.265 29.808 29.460 0.139 0.000 1.220 394 W HN 1.070 nan 8.180 nan 0.000 0.402 395 G N 5.040 113.581 108.800 -0.431 0.000 2.574 395 G HA2 -0.405 3.653 3.960 0.164 0.000 0.286 395 G HA3 -0.405 3.653 3.960 0.164 0.000 0.286 395 G C 0.708 175.466 174.900 -0.235 0.000 1.212 395 G CA 0.671 45.504 45.100 -0.445 0.000 0.979 395 G HN 0.612 nan 8.290 nan 0.000 0.557 396 N N 2.323 120.914 118.700 -0.183 0.000 2.461 396 N HA 0.015 4.854 4.740 0.164 0.000 0.188 396 N C 0.626 176.075 175.510 -0.102 0.000 1.134 396 N CA 0.278 53.260 53.050 -0.115 0.000 0.878 396 N CB -0.288 38.143 38.487 -0.093 0.000 0.972 396 N HN 0.457 nan 8.380 nan 0.000 0.456 397 N N 1.717 120.350 118.700 -0.111 0.000 2.444 397 N HA 0.016 4.854 4.740 0.164 0.000 0.255 397 N C 0.364 175.791 175.510 -0.138 0.000 1.255 397 N CA 0.153 53.154 53.050 -0.081 0.000 0.933 397 N CB 0.940 39.414 38.487 -0.022 0.000 1.143 397 N HN 0.041 nan 8.380 nan 0.000 0.453 398 E N 1.774 121.910 120.200 -0.105 0.000 2.392 398 E HA 0.126 4.575 4.350 0.164 0.000 0.264 398 E C -1.908 174.555 176.600 -0.228 0.000 1.024 398 E CA -1.258 55.078 56.400 -0.108 0.000 0.903 398 E CB 0.016 29.696 29.700 -0.033 0.000 0.963 398 E HN 0.344 nan 8.360 nan 0.000 0.432 399 P HA -0.023 nan 4.420 nan 0.000 0.265 399 P C -0.854 176.339 177.300 -0.178 0.000 1.193 399 P CA 0.358 63.324 63.100 -0.222 0.000 0.765 399 P CB 0.065 31.707 31.700 -0.096 0.000 0.823 400 Y N 1.407 121.684 120.300 -0.040 0.000 2.304 400 Y HA 0.381 5.027 4.550 0.159 0.000 0.328 400 Y C 1.247 176.924 175.900 -0.372 0.000 1.123 400 Y CA -0.234 57.743 58.100 -0.204 0.000 1.218 400 Y CB 0.921 39.268 38.460 -0.187 0.000 1.207 400 Y HN 0.186 nan 8.280 nan 0.000 0.495 401 K N 2.886 123.058 120.400 -0.380 0.000 2.292 401 K HA 0.530 4.949 4.320 0.164 0.000 0.257 401 K C -1.757 174.377 176.600 -0.777 0.000 0.940 401 K CA -0.808 55.150 56.287 -0.549 0.000 0.811 401 K CB 1.458 33.683 32.500 -0.457 0.000 1.120 401 K HN 0.541 nan 8.250 nan 0.000 0.428 402 Y N 1.110 121.145 120.300 -0.442 0.000 2.425 402 Y HA 0.445 5.094 4.550 0.164 0.000 0.344 402 Y C -0.565 175.087 175.900 -0.413 0.000 0.969 402 Y CA -0.754 57.193 58.100 -0.255 0.000 1.052 402 Y CB 1.607 40.001 38.460 -0.111 0.000 1.215 402 Y HN 0.394 nan 8.280 nan 0.000 0.451 403 W N 2.814 124.174 121.300 0.101 0.000 3.032 403 W HA 0.437 5.197 4.660 0.167 0.000 0.335 403 W C -2.553 173.961 176.519 -0.008 0.000 1.154 403 W CA -1.830 55.536 57.345 0.036 0.000 1.204 403 W CB 2.135 31.600 29.460 0.009 0.000 1.416 403 W HN 0.366 nan 8.180 nan 0.000 0.521 404 P HA 0.165 nan 4.420 nan 0.000 0.274 404 P C -0.339 177.004 177.300 0.072 0.000 1.231 404 P CA -0.214 62.941 63.100 0.092 0.000 0.790 404 P CB 1.078 32.821 31.700 0.072 0.000 0.951 405 Q N 0.000 119.811 119.800 0.019 0.000 2.315 405 Q HA 0.000 4.438 4.340 0.164 0.000 0.214 405 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 405 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 405 Q HN 0.000 nan 8.270 nan 0.000 0.481