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 3a9b_1_A DATA FIRST_RESID 12 DATA SEQUENCE SVNPYIGRSP LVIKSYAEKL EETIAYFEAQ GDELNAARTR TVQGIPTFAW DATA SEQUENCE ISDSATIDTI QPLIADAVAH QEASGEQVLV QLVIYNLPDR DcAAKASDGE DATA SEQUENCE FHLDDDGANK YRAYVDRIVA ELSTADADKL HFSIVLEPDS LGNMVTNMHV DATA SEQUENCE PKcQGAATAY KEGIAYTIAS LQKPNIDLYI DAAHGGWLGW NDNLRPSAEI DATA SEQUENCE FKETLDLARQ ITPNATVRGL AINVSNYNPY KTRAREDYTE WNNAYDEWNY DATA SEQUENCE VKTLTPHLQA VGFPAQFIVD QGRSGREGIR TEWGQWcNIR NAGFGIRPTT DATA SEQUENCE DQAIVDSANV DAIVWVKPGG ESDGTSDVNA VRFDENcRSP ASHVPAPEAG DATA SEQUENCE EWFNEFVVNL VINANPPLEP TYAA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.016 0.000 1.055 12 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 12 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 13 V N 4.060 123.972 119.914 -0.004 0.000 2.960 13 V HA 0.636 4.560 4.120 -0.326 0.000 0.315 13 V C -0.166 175.946 176.094 0.031 0.000 1.087 13 V CA -0.971 61.335 62.300 0.009 0.000 0.982 13 V CB 1.963 33.785 31.823 -0.001 0.000 1.039 13 V HN 0.965 nan 8.190 nan 0.000 0.437 14 N N 6.208 124.941 118.700 0.056 0.000 2.412 14 N HA 0.144 4.689 4.740 -0.326 0.000 0.279 14 N C -1.440 174.119 175.510 0.082 0.000 1.287 14 N CA -1.321 51.797 53.050 0.112 0.000 0.948 14 N CB 1.117 39.675 38.487 0.120 0.000 1.255 14 N HN 0.471 nan 8.380 nan 0.000 0.485 15 P HA -0.101 nan 4.420 nan 0.000 0.230 15 P C 0.594 177.785 177.300 -0.182 0.000 1.158 15 P CA 0.952 63.976 63.100 -0.126 0.000 0.769 15 P CB 0.041 31.676 31.700 -0.108 0.000 0.807 16 Y N 0.139 120.429 120.300 -0.018 0.000 2.457 16 Y HA 0.078 4.428 4.550 -0.333 0.000 0.292 16 Y C 1.689 177.561 175.900 -0.046 0.000 1.125 16 Y CA 0.031 58.116 58.100 -0.026 0.000 1.254 16 Y CB -0.452 38.014 38.460 0.010 0.000 1.012 16 Y HN -0.170 nan 8.280 nan 0.000 0.555 17 I N 0.386 121.004 120.570 0.080 0.000 2.598 17 I HA 0.025 3.999 4.170 -0.326 0.000 0.284 17 I C 1.434 177.540 176.117 -0.018 0.000 1.140 17 I CA 0.972 62.292 61.300 0.034 0.000 1.420 17 I CB 0.188 38.204 38.000 0.027 0.000 1.387 17 I HN 0.471 nan 8.210 nan 0.000 0.553 18 G N 5.216 114.007 108.800 -0.015 0.000 2.212 18 G HA2 -0.263 3.501 3.960 -0.326 0.000 0.266 18 G HA3 -0.263 3.501 3.960 -0.326 0.000 0.266 18 G C 0.535 175.402 174.900 -0.055 0.000 0.978 18 G CA -0.214 44.865 45.100 -0.035 0.000 0.632 18 G HN 0.592 nan 8.290 nan 0.000 0.537 19 R N 0.120 120.577 120.500 -0.073 0.000 2.549 19 R HA 0.606 4.750 4.340 -0.326 0.000 0.267 19 R C -0.470 175.784 176.300 -0.076 0.000 1.045 19 R CA -0.148 55.886 56.100 -0.110 0.000 1.115 19 R CB 1.102 31.277 30.300 -0.207 0.000 1.121 19 R HN 0.144 nan 8.270 nan 0.000 0.543 20 S N 2.647 118.299 115.700 -0.081 0.000 2.577 20 S HA 0.277 4.551 4.470 -0.326 0.000 0.294 20 S C -2.413 172.139 174.600 -0.079 0.000 1.161 20 S CA -1.357 56.812 58.200 -0.051 0.000 1.143 20 S CB 1.425 64.618 63.200 -0.012 0.000 0.991 20 S HN 0.350 nan 8.310 nan 0.000 0.475 21 P HA 0.055 nan 4.420 nan 0.000 0.266 21 P C -0.340 176.890 177.300 -0.116 0.000 1.195 21 P CA -0.578 62.453 63.100 -0.115 0.000 0.768 21 P CB 0.383 32.060 31.700 -0.038 0.000 0.838 22 L N 5.055 126.190 121.223 -0.147 0.000 2.410 22 L HA 0.106 4.250 4.340 -0.326 0.000 0.273 22 L C -0.457 176.345 176.870 -0.113 0.000 1.144 22 L CA -0.030 54.726 54.840 -0.140 0.000 0.863 22 L CB 0.404 42.378 42.059 -0.141 0.000 1.140 22 L HN 0.069 nan 8.230 nan 0.000 0.463 23 V N 6.859 126.696 119.914 -0.128 0.000 2.521 23 V HA 0.090 4.014 4.120 -0.326 0.000 0.286 23 V C 0.500 176.579 176.094 -0.025 0.000 1.034 23 V CA -0.357 61.905 62.300 -0.064 0.000 1.045 23 V CB 0.716 32.489 31.823 -0.085 0.000 0.974 23 V HN 0.456 nan 8.190 nan 0.000 0.480 24 I N 6.329 126.937 120.570 0.063 0.000 2.347 24 I HA 0.186 4.160 4.170 -0.326 0.000 0.294 24 I C 1.361 177.557 176.117 0.131 0.000 1.090 24 I CA 0.141 61.504 61.300 0.105 0.000 1.314 24 I CB 0.317 38.416 38.000 0.165 0.000 1.423 24 I HN 0.706 nan 8.210 nan 0.000 0.503 25 K N 3.113 123.551 120.400 0.063 0.000 2.097 25 K HA -0.157 3.968 4.320 -0.326 0.000 0.206 25 K C 2.013 178.642 176.600 0.047 0.000 1.049 25 K CA 1.670 57.981 56.287 0.040 0.000 0.933 25 K CB 0.070 32.576 32.500 0.010 0.000 0.717 25 K HN 0.710 nan 8.250 nan 0.000 0.442 26 S N 0.269 116.014 115.700 0.075 0.000 2.402 26 S HA -0.207 4.067 4.470 -0.326 0.000 0.229 26 S C 2.019 176.660 174.600 0.068 0.000 1.021 26 S CA 0.813 59.049 58.200 0.060 0.000 0.974 26 S CB -0.534 62.717 63.200 0.084 0.000 0.800 26 S HN 0.407 nan 8.310 nan 0.000 0.484 27 Y N 2.627 122.952 120.300 0.042 0.000 2.184 27 Y HA 0.184 4.554 4.550 -0.300 0.000 0.290 27 Y C 2.647 178.558 175.900 0.019 0.000 1.129 27 Y CA 0.806 58.947 58.100 0.067 0.000 1.144 27 Y CB -1.002 37.558 38.460 0.166 0.000 0.995 27 Y HN 0.299 nan 8.280 nan 0.000 0.513 28 A N 0.468 123.282 122.820 -0.010 0.000 1.948 28 A HA -0.260 3.865 4.320 -0.326 0.000 0.220 28 A C 2.032 179.502 177.584 -0.189 0.000 1.177 28 A CA 2.126 54.106 52.037 -0.095 0.000 0.636 28 A CB -0.797 18.213 19.000 0.016 0.000 0.815 28 A HN 0.671 nan 8.150 nan 0.000 0.449 29 E N -0.239 119.861 120.200 -0.167 0.000 2.153 29 E HA -0.191 3.963 4.350 -0.326 0.000 0.194 29 E C 1.962 178.370 176.600 -0.320 0.000 0.988 29 E CA 1.349 57.641 56.400 -0.181 0.000 0.811 29 E CB -0.142 29.484 29.700 -0.124 0.000 0.746 29 E HN 0.634 nan 8.360 nan 0.000 0.466 30 K N 0.480 120.564 120.400 -0.527 0.000 2.147 30 K HA -0.108 4.017 4.320 -0.326 0.000 0.205 30 K C 1.915 177.949 176.600 -0.943 0.000 1.049 30 K CA 0.814 56.513 56.287 -0.981 0.000 0.936 30 K CB -0.066 31.506 32.500 -1.545 0.000 0.722 30 K HN 0.131 nan 8.250 nan 0.000 0.446 31 L N 1.164 122.063 121.223 -0.539 0.000 2.465 31 L HA -0.095 4.049 4.340 -0.326 0.000 0.224 31 L C 2.004 178.858 176.870 -0.026 0.000 1.145 31 L CA 0.452 55.222 54.840 -0.117 0.000 0.834 31 L CB -0.234 41.815 42.059 -0.018 0.000 0.944 31 L HN 0.129 nan 8.230 nan 0.000 0.451 32 E N 0.313 120.449 120.200 -0.106 0.000 2.160 32 E HA -0.282 3.873 4.350 -0.326 0.000 0.195 32 E C 1.898 178.505 176.600 0.013 0.000 0.991 32 E CA 1.078 57.458 56.400 -0.033 0.000 0.810 32 E CB 0.035 29.699 29.700 -0.059 0.000 0.742 32 E HN 0.574 nan 8.360 nan 0.000 0.466 33 E N 0.231 120.418 120.200 -0.021 0.000 2.110 33 E HA -0.134 4.020 4.350 -0.326 0.000 0.193 33 E C 1.633 178.330 176.600 0.162 0.000 0.988 33 E CA 1.534 57.974 56.400 0.066 0.000 0.804 33 E CB 0.165 29.900 29.700 0.058 0.000 0.745 33 E HN 0.125 nan 8.360 nan 0.000 0.458 34 T N 1.023 115.706 114.554 0.215 0.000 2.812 34 T HA -0.071 4.083 4.350 -0.326 0.000 0.264 34 T C 1.918 176.772 174.700 0.258 0.000 1.042 34 T CA 1.099 63.328 62.100 0.214 0.000 1.140 34 T CB -0.169 68.892 68.868 0.322 0.000 0.870 34 T HN 0.162 nan 8.240 nan 0.000 0.445 35 I N 1.656 122.384 120.570 0.263 0.000 2.163 35 I HA -0.227 3.747 4.170 -0.326 0.000 0.243 35 I C 2.949 179.199 176.117 0.222 0.000 1.085 35 I CA 1.288 62.751 61.300 0.272 0.000 1.347 35 I CB -0.488 37.613 38.000 0.167 0.000 1.044 35 I HN 0.205 nan 8.210 nan 0.000 0.408 36 A N 0.045 122.958 122.820 0.154 0.000 1.902 36 A HA -0.286 3.838 4.320 -0.326 0.000 0.217 36 A C 2.294 179.944 177.584 0.110 0.000 1.181 36 A CA 1.662 53.767 52.037 0.114 0.000 0.623 36 A CB -1.080 17.971 19.000 0.085 0.000 0.818 36 A HN 0.565 nan 8.150 nan 0.000 0.443 37 Y N -0.495 119.800 120.300 -0.008 0.000 2.097 37 Y HA -0.266 4.090 4.550 -0.324 0.000 0.282 37 Y C 1.935 177.800 175.900 -0.059 0.000 1.152 37 Y CA 2.212 60.257 58.100 -0.092 0.000 1.136 37 Y CB -0.515 37.803 38.460 -0.238 0.000 0.975 37 Y HN 0.250 nan 8.280 nan 0.000 0.498 38 F N 1.082 121.098 119.950 0.109 0.000 2.134 38 F HA -0.139 4.191 4.527 -0.329 0.000 0.299 38 F C 2.361 178.121 175.800 -0.067 0.000 1.097 38 F CA 1.825 59.821 58.000 -0.007 0.000 1.264 38 F CB -0.847 38.240 39.000 0.145 0.000 1.001 38 F HN 0.163 nan 8.300 nan 0.000 0.479 39 E N -0.083 120.218 120.200 0.169 0.000 2.085 39 E HA -0.215 3.939 4.350 -0.326 0.000 0.194 39 E C 2.373 178.983 176.600 0.016 0.000 0.994 39 E CA 1.148 57.602 56.400 0.090 0.000 0.801 39 E CB -0.375 29.378 29.700 0.088 0.000 0.743 39 E HN 0.354 nan 8.360 nan 0.000 0.453 40 A N 0.965 123.759 122.820 -0.043 0.000 2.067 40 A HA -0.156 3.968 4.320 -0.326 0.000 0.219 40 A C 1.925 179.436 177.584 -0.121 0.000 1.158 40 A CA 0.948 52.938 52.037 -0.080 0.000 0.661 40 A CB -0.074 18.870 19.000 -0.093 0.000 0.801 40 A HN 0.095 nan 8.150 nan 0.000 0.452 41 Q N -1.147 118.542 119.800 -0.186 0.000 2.444 41 Q HA 0.113 4.257 4.340 -0.326 0.000 0.206 41 Q C 1.100 177.080 176.000 -0.032 0.000 0.948 41 Q CA 0.697 56.412 55.803 -0.148 0.000 0.946 41 Q CB -0.137 28.471 28.738 -0.217 0.000 1.027 41 Q HN 0.925 nan 8.270 nan 0.000 0.513 42 G N 2.470 111.267 108.800 -0.005 0.000 2.246 42 G HA2 -0.231 3.533 3.960 -0.326 0.000 0.273 42 G HA3 -0.231 3.533 3.960 -0.326 0.000 0.273 42 G C -0.403 174.524 174.900 0.044 0.000 1.055 42 G CA 0.468 45.581 45.100 0.022 0.000 0.851 42 G HN 0.302 nan 8.290 nan 0.000 0.500 43 D N -0.078 120.366 120.400 0.073 0.000 2.460 43 D HA 0.389 4.833 4.640 -0.326 0.000 0.268 43 D C 1.382 177.721 176.300 0.065 0.000 1.153 43 D CA -0.658 53.388 54.000 0.077 0.000 0.929 43 D CB 0.467 41.353 40.800 0.143 0.000 1.015 43 D HN 0.172 nan 8.370 nan 0.000 0.502 44 E N 1.617 121.861 120.200 0.074 0.000 2.152 44 E HA -0.108 4.046 4.350 -0.326 0.000 0.192 44 E C 1.735 178.393 176.600 0.096 0.000 0.983 44 E CA 0.257 56.727 56.400 0.117 0.000 0.818 44 E CB 0.309 30.107 29.700 0.163 0.000 0.758 44 E HN 0.422 nan 8.360 nan 0.000 0.467 45 L N 1.653 122.910 121.223 0.057 0.000 2.017 45 L HA -0.159 3.985 4.340 -0.326 0.000 0.208 45 L C 1.472 178.232 176.870 -0.183 0.000 1.073 45 L CA 1.909 56.746 54.840 -0.005 0.000 0.745 45 L CB -0.633 41.433 42.059 0.012 0.000 0.894 45 L HN 0.016 nan 8.230 nan 0.000 0.432 46 N N -0.693 117.811 118.700 -0.327 0.000 2.244 46 N HA -0.084 4.460 4.740 -0.326 0.000 0.183 46 N C 1.839 176.995 175.510 -0.591 0.000 1.016 46 N CA 0.916 53.535 53.050 -0.719 0.000 0.866 46 N CB -0.234 37.348 38.487 -1.508 0.000 0.980 46 N HN 0.511 nan 8.380 nan 0.000 0.430 47 A N 1.154 123.839 122.820 -0.225 0.000 1.908 47 A HA -0.071 4.054 4.320 -0.326 0.000 0.218 47 A C 2.301 179.867 177.584 -0.029 0.000 1.181 47 A CA 1.795 53.869 52.037 0.062 0.000 0.627 47 A CB -0.890 18.192 19.000 0.136 0.000 0.818 47 A HN 0.342 nan 8.150 nan 0.000 0.445 48 A N -0.525 122.199 122.820 -0.161 0.000 1.969 48 A HA -0.098 4.026 4.320 -0.326 0.000 0.218 48 A C 2.212 179.648 177.584 -0.248 0.000 1.169 48 A CA 1.357 53.200 52.037 -0.323 0.000 0.635 48 A CB -0.402 18.079 19.000 -0.865 0.000 0.810 48 A HN 0.546 nan 8.150 nan 0.000 0.445 49 R N -0.820 119.559 120.500 -0.201 0.000 2.092 49 R HA -0.073 4.072 4.340 -0.326 0.000 0.231 49 R C 2.117 178.405 176.300 -0.021 0.000 1.119 49 R CA 1.759 57.791 56.100 -0.113 0.000 0.970 49 R CB -0.571 29.667 30.300 -0.102 0.000 0.864 49 R HN 0.512 nan 8.270 nan 0.000 0.440 50 T N 0.525 115.099 114.554 0.033 0.000 2.821 50 T HA -0.071 4.083 4.350 -0.326 0.000 0.267 50 T C 1.702 176.452 174.700 0.083 0.000 1.046 50 T CA 0.957 63.147 62.100 0.151 0.000 1.139 50 T CB -0.079 68.971 68.868 0.304 0.000 0.871 50 T HN 0.269 nan 8.240 nan 0.000 0.454 51 R N 0.780 121.296 120.500 0.026 0.000 2.091 51 R HA -0.085 4.059 4.340 -0.326 0.000 0.238 51 R C 2.713 179.000 176.300 -0.021 0.000 1.136 51 R CA 1.655 57.754 56.100 -0.002 0.000 0.959 51 R CB -0.875 29.405 30.300 -0.032 0.000 0.856 51 R HN 0.336 nan 8.270 nan 0.000 0.437 52 T N 0.945 115.469 114.554 -0.049 0.000 2.684 52 T HA -0.126 4.028 4.350 -0.326 0.000 0.267 52 T C 2.033 176.700 174.700 -0.054 0.000 1.036 52 T CA 1.556 63.620 62.100 -0.061 0.000 1.148 52 T CB -0.260 68.562 68.868 -0.076 0.000 0.863 52 T HN 0.014 nan 8.240 nan 0.000 0.436 53 V N 1.632 121.529 119.914 -0.028 0.000 2.392 53 V HA -0.240 3.684 4.120 -0.326 0.000 0.249 53 V C 2.607 178.740 176.094 0.065 0.000 1.059 53 V CA 1.666 63.956 62.300 -0.018 0.000 1.051 53 V CB -0.767 31.047 31.823 -0.016 0.000 0.658 53 V HN 0.540 nan 8.190 nan 0.000 0.455 54 Q N 0.051 119.887 119.800 0.060 0.000 2.234 54 Q HA -0.157 3.988 4.340 -0.326 0.000 0.206 54 Q C 2.129 178.153 176.000 0.040 0.000 0.980 54 Q CA 1.551 57.389 55.803 0.060 0.000 0.869 54 Q CB -0.379 28.373 28.738 0.023 0.000 0.912 54 Q HN 0.726 nan 8.270 nan 0.000 0.436 55 G N -0.275 108.522 108.800 -0.006 0.000 3.042 55 G HA2 0.174 3.938 3.960 -0.326 0.000 0.212 55 G HA3 0.174 3.938 3.960 -0.326 0.000 0.212 55 G C 0.329 175.183 174.900 -0.077 0.000 1.166 55 G CA -0.295 44.782 45.100 -0.037 0.000 0.767 55 G HN 0.094 nan 8.290 nan 0.000 0.546 56 I N 2.661 123.174 120.570 -0.094 0.000 2.342 56 I HA 0.245 4.220 4.170 -0.326 0.000 0.291 56 I C -1.888 174.154 176.117 -0.126 0.000 1.010 56 I CA -2.338 58.827 61.300 -0.225 0.000 1.308 56 I CB 1.911 39.614 38.000 -0.495 0.000 1.400 56 I HN -0.075 nan 8.210 nan 0.000 0.488 57 P HA 0.146 nan 4.420 nan 0.000 0.271 57 P C -0.572 176.740 177.300 0.019 0.000 1.218 57 P CA -0.104 62.961 63.100 -0.059 0.000 0.780 57 P CB 0.837 32.488 31.700 -0.082 0.000 0.901 58 T N -1.275 113.328 114.554 0.081 0.000 2.864 58 T HA 0.606 4.760 4.350 -0.326 0.000 0.289 58 T C -0.396 174.421 174.700 0.194 0.000 1.082 58 T CA -0.653 61.567 62.100 0.200 0.000 1.009 58 T CB 0.612 69.508 68.868 0.046 0.000 1.234 58 T HN 0.012 nan 8.240 nan 0.000 0.526 59 F N 1.154 121.191 119.950 0.145 0.000 2.384 59 F HA 0.615 5.154 4.527 0.020 0.000 0.338 59 F C 0.932 176.860 175.800 0.214 0.000 1.103 59 F CA -0.670 57.403 58.000 0.122 0.000 1.157 59 F CB 0.913 39.924 39.000 0.018 0.000 1.167 59 F HN 0.892 nan 8.300 nan 0.000 0.529 60 A N 3.789 126.773 122.820 0.273 0.000 2.260 60 A HA 0.474 4.599 4.320 -0.326 0.000 0.308 60 A C -1.522 176.269 177.584 0.346 0.000 1.254 60 A CA -0.471 51.755 52.037 0.316 0.000 0.874 60 A CB -0.036 19.080 19.000 0.193 0.000 1.153 60 A HN 0.715 nan 8.150 nan 0.000 0.527 61 W N 2.529 123.946 121.300 0.194 0.000 2.351 61 W HA 0.484 4.928 4.660 -0.361 0.000 0.311 61 W C -0.134 176.504 176.519 0.199 0.000 1.168 61 W CA -0.574 56.893 57.345 0.203 0.000 1.200 61 W CB 0.945 30.515 29.460 0.183 0.000 1.221 61 W HN 0.341 nan 8.180 nan 0.000 0.519 62 I N 3.859 124.661 120.570 0.386 0.000 2.395 62 I HA 0.098 4.072 4.170 -0.326 0.000 0.282 62 I C 0.528 176.893 176.117 0.413 0.000 1.107 62 I CA -0.297 61.206 61.300 0.339 0.000 1.210 62 I CB -0.224 37.920 38.000 0.240 0.000 1.456 62 I HN 0.393 nan 8.210 nan 0.000 0.504 63 S N 3.028 118.954 115.700 0.377 0.000 2.556 63 S HA 0.121 4.396 4.470 -0.326 0.000 0.216 63 S C 0.166 174.796 174.600 0.051 0.000 0.970 63 S CA -0.320 58.057 58.200 0.296 0.000 0.912 63 S CB -0.052 63.391 63.200 0.405 0.000 0.790 63 S HN 0.816 nan 8.310 nan 0.000 0.504 64 D N -1.773 118.682 120.400 0.092 0.000 2.671 64 D HA 0.320 4.765 4.640 -0.326 0.000 0.273 64 D C 0.251 176.633 176.300 0.136 0.000 1.264 64 D CA -0.681 53.295 54.000 -0.041 0.000 0.788 64 D CB 0.299 41.061 40.800 -0.064 0.000 1.324 64 D HN -0.243 nan 8.370 nan 0.000 0.424 65 S N -0.624 115.123 115.700 0.080 0.000 2.383 65 S HA 0.002 4.277 4.470 -0.326 0.000 0.227 65 S C 1.982 176.676 174.600 0.157 0.000 1.026 65 S CA 1.052 59.397 58.200 0.243 0.000 0.981 65 S CB -0.519 62.819 63.200 0.230 0.000 0.818 65 S HN 0.640 nan 8.310 nan 0.000 0.472 66 A N 1.353 124.231 122.820 0.096 0.000 1.940 66 A HA -0.132 3.992 4.320 -0.326 0.000 0.219 66 A C 2.208 179.848 177.584 0.093 0.000 1.176 66 A CA 1.983 54.068 52.037 0.081 0.000 0.631 66 A CB -1.210 17.824 19.000 0.058 0.000 0.814 66 A HN 0.471 nan 8.150 nan 0.000 0.446 67 T N 0.271 114.895 114.554 0.116 0.000 3.035 67 T HA 0.015 4.169 4.350 -0.326 0.000 0.268 67 T C 1.570 176.339 174.700 0.114 0.000 1.109 67 T CA 0.977 63.152 62.100 0.126 0.000 1.119 67 T CB -0.430 68.536 68.868 0.164 0.000 0.900 67 T HN 0.479 nan 8.240 nan 0.000 0.503 68 I N 1.592 122.225 120.570 0.106 0.000 2.335 68 I HA -0.196 3.779 4.170 -0.326 0.000 0.251 68 I C 1.972 178.116 176.117 0.045 0.000 1.129 68 I CA 1.063 62.396 61.300 0.054 0.000 1.402 68 I CB -0.373 37.642 38.000 0.027 0.000 1.069 68 I HN 0.129 nan 8.210 nan 0.000 0.424 69 D N 0.325 120.758 120.400 0.056 0.000 2.263 69 D HA -0.153 4.292 4.640 -0.326 0.000 0.208 69 D C 2.220 178.550 176.300 0.050 0.000 0.971 69 D CA 1.803 55.831 54.000 0.047 0.000 0.867 69 D CB -0.305 40.524 40.800 0.049 0.000 0.929 69 D HN 0.447 nan 8.370 nan 0.000 0.492 70 T N -2.167 112.425 114.554 0.063 0.000 3.088 70 T HA 0.081 4.235 4.350 -0.326 0.000 0.259 70 T C 2.129 176.868 174.700 0.066 0.000 1.122 70 T CA 0.022 62.163 62.100 0.068 0.000 1.095 70 T CB -0.212 68.709 68.868 0.088 0.000 0.930 70 T HN 0.116 nan 8.240 nan 0.000 0.508 71 I N 0.704 121.308 120.570 0.057 0.000 2.202 71 I HA -0.096 3.878 4.170 -0.326 0.000 0.242 71 I C 2.954 179.105 176.117 0.056 0.000 1.091 71 I CA 1.197 62.531 61.300 0.057 0.000 1.368 71 I CB -0.391 37.626 38.000 0.028 0.000 1.058 71 I HN 0.234 nan 8.210 nan 0.000 0.410 72 Q N 1.003 120.826 119.800 0.039 0.000 2.084 72 Q HA -0.133 4.011 4.340 -0.326 0.000 0.202 72 Q C -0.569 175.456 176.000 0.042 0.000 0.978 72 Q CA 2.027 57.853 55.803 0.038 0.000 0.844 72 Q CB -1.222 27.531 28.738 0.024 0.000 0.898 72 Q HN 0.282 nan 8.270 nan 0.000 0.426 73 P HA -0.147 nan 4.420 nan 0.000 0.216 73 P C 1.126 178.452 177.300 0.042 0.000 1.150 73 P CA 0.813 63.936 63.100 0.038 0.000 0.837 73 P CB -0.059 31.663 31.700 0.037 0.000 0.786 74 L N -0.720 120.534 121.223 0.052 0.000 2.012 74 L HA -0.160 3.984 4.340 -0.326 0.000 0.210 74 L C 2.228 179.128 176.870 0.049 0.000 1.073 74 L CA 1.816 56.687 54.840 0.053 0.000 0.748 74 L CB -1.082 41.019 42.059 0.070 0.000 0.891 74 L HN -0.133 nan 8.230 nan 0.000 0.431 75 I N -0.692 119.920 120.570 0.069 0.000 2.179 75 I HA -0.318 3.656 4.170 -0.326 0.000 0.242 75 I C 2.582 178.726 176.117 0.046 0.000 1.088 75 I CA 1.206 62.551 61.300 0.075 0.000 1.357 75 I CB -0.608 37.465 38.000 0.123 0.000 1.051 75 I HN 0.378 nan 8.210 nan 0.000 0.409 76 A N 0.466 123.311 122.820 0.042 0.000 1.908 76 A HA -0.259 3.865 4.320 -0.326 0.000 0.218 76 A C 1.958 179.561 177.584 0.030 0.000 1.181 76 A CA 2.177 54.233 52.037 0.032 0.000 0.627 76 A CB -0.633 18.384 19.000 0.028 0.000 0.818 76 A HN 0.346 nan 8.150 nan 0.000 0.445 77 D N -0.011 120.408 120.400 0.031 0.000 2.117 77 D HA -0.061 4.383 4.640 -0.326 0.000 0.197 77 D C 2.257 178.584 176.300 0.045 0.000 0.987 77 D CA 1.571 55.591 54.000 0.033 0.000 0.829 77 D CB -0.461 40.353 40.800 0.023 0.000 0.961 77 D HN 0.422 nan 8.370 nan 0.000 0.460 78 A N 0.517 123.353 122.820 0.027 0.000 1.902 78 A HA -0.141 3.984 4.320 -0.326 0.000 0.217 78 A C 2.544 180.151 177.584 0.039 0.000 1.181 78 A CA 1.284 53.334 52.037 0.022 0.000 0.623 78 A CB -0.772 18.207 19.000 -0.035 0.000 0.818 78 A HN 0.148 nan 8.150 nan 0.000 0.443 79 V N -0.127 119.798 119.914 0.018 0.000 2.343 79 V HA -0.256 3.669 4.120 -0.326 0.000 0.247 79 V C 3.069 179.171 176.094 0.014 0.000 1.051 79 V CA 1.956 64.261 62.300 0.008 0.000 1.036 79 V CB -1.239 30.588 31.823 0.008 0.000 0.654 79 V HN 0.624 nan 8.190 nan 0.000 0.451 80 A N -0.502 122.336 122.820 0.030 0.000 1.908 80 A HA -0.321 3.803 4.320 -0.326 0.000 0.218 80 A C 2.108 179.712 177.584 0.033 0.000 1.181 80 A CA 2.427 54.481 52.037 0.027 0.000 0.627 80 A CB -0.866 18.155 19.000 0.035 0.000 0.818 80 A HN 0.754 nan 8.150 nan 0.000 0.445 81 H N -0.564 118.492 119.070 -0.023 0.000 2.353 81 H HA -0.150 4.212 4.556 -0.325 0.000 0.300 81 H C 2.171 177.478 175.328 -0.035 0.000 1.090 81 H CA 2.137 58.169 56.048 -0.028 0.000 1.327 81 H CB -0.216 29.527 29.762 -0.031 0.000 1.383 81 H HN 0.610 nan 8.280 nan 0.000 0.508 82 Q N -0.042 119.716 119.800 -0.069 0.000 2.061 82 Q HA -0.180 3.964 4.340 -0.326 0.000 0.204 82 Q C 1.970 177.892 176.000 -0.131 0.000 0.984 82 Q CA 1.826 57.560 55.803 -0.114 0.000 0.846 82 Q CB 0.102 28.810 28.738 -0.049 0.000 0.902 82 Q HN 0.518 nan 8.270 nan 0.000 0.421 83 E N 0.201 120.348 120.200 -0.088 0.000 2.051 83 E HA -0.192 3.962 4.350 -0.326 0.000 0.192 83 E C 1.907 178.449 176.600 -0.097 0.000 0.991 83 E CA 1.238 57.595 56.400 -0.073 0.000 0.799 83 E CB -0.376 29.298 29.700 -0.043 0.000 0.748 83 E HN 0.509 nan 8.360 nan 0.000 0.449 84 A N 1.415 124.161 122.820 -0.122 0.000 1.898 84 A HA -0.153 3.971 4.320 -0.326 0.000 0.216 84 A C 2.400 179.885 177.584 -0.165 0.000 1.181 84 A CA 2.337 54.301 52.037 -0.122 0.000 0.620 84 A CB -0.434 18.504 19.000 -0.102 0.000 0.819 84 A HN 0.342 nan 8.150 nan 0.000 0.442 85 S N -2.440 113.088 115.700 -0.287 0.000 2.470 85 S HA 0.366 4.640 4.470 -0.326 0.000 0.222 85 S C 1.571 176.067 174.600 -0.173 0.000 1.024 85 S CA 1.210 59.242 58.200 -0.280 0.000 0.931 85 S CB -0.198 62.687 63.200 -0.525 0.000 0.791 85 S HN 1.946 nan 8.310 nan 0.000 0.513 86 G N 1.068 109.775 108.800 -0.154 0.000 2.162 86 G HA2 -0.264 3.501 3.960 -0.326 0.000 0.260 86 G HA3 -0.264 3.501 3.960 -0.326 0.000 0.260 86 G C -0.166 174.679 174.900 -0.092 0.000 0.976 86 G CA 0.391 45.430 45.100 -0.102 0.000 0.655 86 G HN 0.633 nan 8.290 nan 0.000 0.533 87 E N -0.127 120.006 120.200 -0.113 0.000 2.392 87 E HA 0.399 4.554 4.350 -0.326 0.000 0.256 87 E C 0.385 176.945 176.600 -0.066 0.000 1.145 87 E CA -0.177 56.179 56.400 -0.074 0.000 0.929 87 E CB 0.358 30.031 29.700 -0.045 0.000 0.998 87 E HN 0.463 nan 8.360 nan 0.000 0.442 88 Q N 1.207 120.970 119.800 -0.062 0.000 2.503 88 Q HA 0.209 4.353 4.340 -0.326 0.000 0.227 88 Q C -0.974 174.975 176.000 -0.085 0.000 1.109 88 Q CA -0.380 55.379 55.803 -0.074 0.000 0.922 88 Q CB 0.962 29.648 28.738 -0.087 0.000 1.249 88 Q HN 0.202 nan 8.270 nan 0.000 0.530 89 V N 3.445 123.313 119.914 -0.077 0.000 2.572 89 V HA 0.045 3.969 4.120 -0.326 0.000 0.291 89 V C -0.234 175.756 176.094 -0.173 0.000 1.039 89 V CA -0.221 62.025 62.300 -0.089 0.000 1.055 89 V CB 0.727 32.523 31.823 -0.046 0.000 0.969 89 V HN 0.517 nan 8.190 nan 0.000 0.482 90 L N 7.186 128.287 121.223 -0.203 0.000 2.318 90 L HA 0.520 4.664 4.340 -0.326 0.000 0.277 90 L C -0.307 176.381 176.870 -0.303 0.000 1.008 90 L CA 0.068 54.744 54.840 -0.272 0.000 0.846 90 L CB 1.528 43.391 42.059 -0.327 0.000 1.220 90 L HN 0.422 nan 8.230 nan 0.000 0.423 91 V N 5.301 124.976 119.914 -0.399 0.000 2.455 91 V HA 0.310 4.234 4.120 -0.326 0.000 0.273 91 V C 0.167 176.123 176.094 -0.229 0.000 1.045 91 V CA -0.346 61.764 62.300 -0.316 0.000 0.976 91 V CB 0.880 32.466 31.823 -0.395 0.000 0.993 91 V HN 0.720 nan 8.190 nan 0.000 0.475 92 Q N 5.539 125.132 119.800 -0.345 0.000 2.325 92 Q HA 0.677 4.821 4.340 -0.326 0.000 0.262 92 Q C -1.114 174.643 176.000 -0.404 0.000 0.968 92 Q CA -0.330 55.044 55.803 -0.715 0.000 0.877 92 Q CB 2.033 29.788 28.738 -1.639 0.000 1.253 92 Q HN 0.623 nan 8.270 nan 0.000 0.448 93 L N 1.823 123.027 121.223 -0.032 0.000 2.370 93 L HA 0.689 4.833 4.340 -0.326 0.000 0.266 93 L C -0.694 176.323 176.870 0.246 0.000 1.002 93 L CA -1.274 53.658 54.840 0.153 0.000 0.818 93 L CB 2.148 44.281 42.059 0.124 0.000 1.325 93 L HN 0.276 nan 8.230 nan 0.000 0.418 94 V N 2.955 122.884 119.914 0.025 0.000 2.448 94 V HA 0.440 4.365 4.120 -0.326 0.000 0.295 94 V C -0.039 176.050 176.094 -0.009 0.000 1.025 94 V CA -0.398 61.771 62.300 -0.218 0.000 0.859 94 V CB 1.938 33.150 31.823 -1.018 0.000 0.988 94 V HN 0.482 nan 8.190 nan 0.000 0.431 95 I N 5.283 125.895 120.570 0.070 0.000 2.304 95 I HA 0.337 4.311 4.170 -0.326 0.000 0.291 95 I C -0.990 175.331 176.117 0.340 0.000 1.018 95 I CA -0.381 61.061 61.300 0.236 0.000 1.260 95 I CB 0.766 38.890 38.000 0.207 0.000 1.390 95 I HN 0.663 nan 8.210 nan 0.000 0.475 96 Y N 7.437 127.888 120.300 0.251 0.000 2.520 96 Y HA 0.362 4.755 4.550 -0.262 0.000 0.339 96 Y C -0.488 175.487 175.900 0.127 0.000 1.113 96 Y CA -0.964 57.243 58.100 0.178 0.000 1.255 96 Y CB 0.352 38.952 38.460 0.234 0.000 1.099 96 Y HN 0.585 nan 8.280 nan 0.000 0.628 97 N N 3.390 122.102 118.700 0.020 0.000 2.330 97 N HA 0.166 4.711 4.740 -0.326 0.000 0.249 97 N C -1.112 174.365 175.510 -0.055 0.000 1.413 97 N CA -0.008 52.904 53.050 -0.230 0.000 0.817 97 N CB 0.279 38.363 38.487 -0.672 0.000 1.362 97 N HN 0.549 nan 8.380 nan 0.000 0.499 98 L N 1.874 122.956 121.223 -0.235 0.000 2.516 98 L HA 0.165 4.309 4.340 -0.326 0.000 0.288 98 L C -1.585 175.155 176.870 -0.216 0.000 1.246 98 L CA -0.781 53.747 54.840 -0.520 0.000 0.844 98 L CB 0.172 41.883 42.059 -0.582 0.000 1.106 98 L HN 0.099 nan 8.230 nan 0.000 0.509 99 P HA 0.022 nan 4.420 nan 0.000 0.271 99 P C -0.670 176.656 177.300 0.045 0.000 1.218 99 P CA -0.116 62.985 63.100 0.002 0.000 0.780 99 P CB 0.591 32.296 31.700 0.008 0.000 0.901 100 D N -1.066 119.322 120.400 -0.020 0.000 2.708 100 D HA -0.192 4.252 4.640 -0.326 0.000 0.236 100 D C 0.463 176.853 176.300 0.149 0.000 1.146 100 D CA 0.941 54.971 54.000 0.050 0.000 0.662 100 D CB -1.258 39.584 40.800 0.070 0.000 1.059 100 D HN 0.462 nan 8.370 nan 0.000 0.428 101 R N 0.825 121.328 120.500 0.006 0.000 2.698 101 R HA 0.028 4.172 4.340 -0.326 0.000 0.266 101 R C 0.217 176.559 176.300 0.070 0.000 1.026 101 R CA 0.506 56.585 56.100 -0.034 0.000 1.102 101 R CB 0.399 30.558 30.300 -0.234 0.000 0.978 101 R HN 0.161 nan 8.270 nan 0.000 0.436 102 D N 1.745 122.221 120.400 0.126 0.000 2.705 102 D HA -0.184 4.260 4.640 -0.326 0.000 0.240 102 D C 1.241 177.630 176.300 0.148 0.000 1.137 102 D CA 0.976 55.064 54.000 0.146 0.000 0.677 102 D CB -1.697 39.152 40.800 0.082 0.000 1.049 102 D HN 0.769 nan 8.370 nan 0.000 0.427 103 c N -1.136 117.603 118.600 0.231 0.000 2.410 103 c HA 0.163 4.537 4.570 -0.326 0.000 0.281 103 c C 2.503 176.618 174.090 0.042 0.000 1.318 103 c CA 0.853 57.250 56.329 0.114 0.000 1.776 103 c CB -0.780 41.749 42.510 0.031 0.000 1.942 103 c HN 0.604 nan 8.230 nan 0.000 0.508 104 A N 0.605 123.456 122.820 0.052 0.000 2.251 104 A HA 0.644 4.768 4.320 -0.326 0.000 0.209 104 A C 1.354 178.930 177.584 -0.013 0.000 1.187 104 A CA 0.690 52.722 52.037 -0.008 0.000 0.823 104 A CB -0.628 18.363 19.000 -0.016 0.000 0.846 104 A HN 0.887 nan 8.150 nan 0.000 0.486 105 A N -0.056 122.769 122.820 0.007 0.000 2.340 105 A HA 0.433 4.557 4.320 -0.326 0.000 0.268 105 A C 1.217 178.812 177.584 0.018 0.000 1.100 105 A CA 0.091 52.133 52.037 0.008 0.000 0.803 105 A CB 0.362 19.368 19.000 0.009 0.000 1.043 105 A HN 0.382 nan 8.150 nan 0.000 0.488 106 K N 0.674 121.087 120.400 0.022 0.000 2.103 106 K HA 0.007 4.131 4.320 -0.326 0.000 0.207 106 K C 0.490 177.106 176.600 0.027 0.000 1.048 106 K CA 1.629 57.928 56.287 0.020 0.000 0.930 106 K CB -0.101 32.408 32.500 0.016 0.000 0.716 106 K HN 0.859 nan 8.250 nan 0.000 0.444 107 A N -0.028 122.812 122.820 0.033 0.000 2.486 107 A HA 0.494 4.618 4.320 -0.326 0.000 0.300 107 A C -1.275 176.335 177.584 0.043 0.000 1.048 107 A CA -0.680 51.381 52.037 0.041 0.000 0.696 107 A CB 1.999 21.022 19.000 0.038 0.000 1.278 107 A HN 0.085 nan 8.150 nan 0.000 0.405 108 S N 0.158 115.888 115.700 0.050 0.000 2.526 108 S HA 0.514 4.788 4.470 -0.326 0.000 0.293 108 S C -0.252 174.361 174.600 0.021 0.000 1.092 108 S CA -0.071 58.146 58.200 0.028 0.000 0.980 108 S CB 1.309 64.516 63.200 0.012 0.000 1.048 108 S HN 0.795 nan 8.310 nan 0.000 0.483 109 D N 2.729 123.121 120.400 -0.013 0.000 2.328 109 D HA 0.141 4.585 4.640 -0.326 0.000 0.221 109 D C 0.934 177.172 176.300 -0.103 0.000 1.072 109 D CA -0.200 53.784 54.000 -0.026 0.000 0.850 109 D CB -0.630 40.163 40.800 -0.012 0.000 0.922 109 D HN 0.574 nan 8.370 nan 0.000 0.516 110 G N 1.721 110.415 108.800 -0.176 0.000 2.321 110 G HA2 0.034 3.799 3.960 -0.326 0.000 0.237 110 G HA3 0.034 3.799 3.960 -0.326 0.000 0.237 110 G C 0.843 175.542 174.900 -0.334 0.000 1.282 110 G CA -0.157 44.755 45.100 -0.314 0.000 0.886 110 G HN 0.383 nan 8.290 nan 0.000 0.528 111 E N 1.328 121.256 120.200 -0.455 0.000 2.435 111 E HA 0.030 4.184 4.350 -0.326 0.000 0.195 111 E C -0.518 175.885 176.600 -0.329 0.000 1.029 111 E CA 0.021 56.189 56.400 -0.386 0.000 0.865 111 E CB 0.105 29.520 29.700 -0.475 0.000 0.833 111 E HN 0.287 nan 8.360 nan 0.000 0.510 112 F N 1.856 121.630 119.950 -0.292 0.000 2.443 112 F HA 0.417 4.747 4.527 -0.328 0.000 0.335 112 F C 0.360 175.881 175.800 -0.466 0.000 1.104 112 F CA -1.111 56.749 58.000 -0.232 0.000 1.013 112 F CB 1.046 39.967 39.000 -0.131 0.000 1.136 112 F HN -0.041 nan 8.300 nan 0.000 0.470 113 H N 4.349 123.537 119.070 0.197 0.000 2.589 113 H HA 0.314 4.676 4.556 -0.324 0.000 0.351 113 H C 0.891 176.258 175.328 0.064 0.000 1.074 113 H CA -0.546 55.560 56.048 0.097 0.000 1.203 113 H CB 2.414 32.214 29.762 0.064 0.000 1.558 113 H HN 0.557 nan 8.280 nan 0.000 0.522 114 L N 1.130 122.430 121.223 0.129 0.000 2.079 114 L HA -0.226 3.918 4.340 -0.326 0.000 0.210 114 L C 1.722 178.628 176.870 0.060 0.000 1.081 114 L CA 1.693 56.572 54.840 0.064 0.000 0.752 114 L CB -0.218 41.861 42.059 0.032 0.000 0.896 114 L HN 0.644 nan 8.230 nan 0.000 0.433 115 D N -2.110 118.338 120.400 0.079 0.000 2.363 115 D HA -0.139 4.305 4.640 -0.326 0.000 0.226 115 D C 0.627 176.958 176.300 0.051 0.000 1.020 115 D CA 0.397 54.425 54.000 0.048 0.000 0.892 115 D CB -0.224 40.595 40.800 0.031 0.000 0.900 115 D HN 0.150 nan 8.370 nan 0.000 0.531 116 D N 0.274 120.726 120.400 0.086 0.000 2.963 116 D HA 0.133 4.577 4.640 -0.326 0.000 0.361 116 D C -0.429 175.908 176.300 0.063 0.000 1.317 116 D CA -0.469 53.578 54.000 0.078 0.000 0.832 116 D CB -0.504 40.362 40.800 0.109 0.000 1.135 116 D HN -0.134 nan 8.370 nan 0.000 0.476 117 D N -0.442 119.974 120.400 0.027 0.000 2.911 117 D HA -0.171 4.273 4.640 -0.326 0.000 0.227 117 D C 1.461 177.730 176.300 -0.051 0.000 1.164 117 D CA 1.161 55.153 54.000 -0.013 0.000 0.782 117 D CB -0.936 39.853 40.800 -0.018 0.000 1.094 117 D HN 0.503 nan 8.370 nan 0.000 0.425 118 G N -0.074 108.716 108.800 -0.017 0.000 2.422 118 G HA2 -0.040 3.725 3.960 -0.326 0.000 0.218 118 G HA3 -0.040 3.725 3.960 -0.326 0.000 0.218 118 G C 1.693 176.512 174.900 -0.134 0.000 1.146 118 G CA 1.477 46.541 45.100 -0.060 0.000 0.769 118 G HN 0.610 nan 8.290 nan 0.000 0.547 119 A N 1.281 124.058 122.820 -0.072 0.000 1.877 119 A HA -0.088 4.036 4.320 -0.326 0.000 0.216 119 A C 2.296 179.823 177.584 -0.096 0.000 1.186 119 A CA 1.819 53.823 52.037 -0.056 0.000 0.620 119 A CB -0.420 18.556 19.000 -0.040 0.000 0.822 119 A HN 0.342 nan 8.150 nan 0.000 0.443 120 N N -0.032 118.591 118.700 -0.127 0.000 2.188 120 N HA -0.098 4.446 4.740 -0.326 0.000 0.184 120 N C 1.603 176.985 175.510 -0.214 0.000 1.018 120 N CA 1.353 54.311 53.050 -0.154 0.000 0.858 120 N CB -0.301 38.118 38.487 -0.114 0.000 0.989 120 N HN 0.556 nan 8.380 nan 0.000 0.426 121 K N -0.149 120.059 120.400 -0.320 0.000 2.097 121 K HA -0.145 3.979 4.320 -0.326 0.000 0.206 121 K C 1.901 178.050 176.600 -0.752 0.000 1.049 121 K CA 0.810 56.754 56.287 -0.571 0.000 0.933 121 K CB -0.217 31.781 32.500 -0.837 0.000 0.717 121 K HN 0.194 nan 8.250 nan 0.000 0.442 122 Y N 1.959 121.813 120.300 -0.743 0.000 2.200 122 Y HA -0.170 4.180 4.550 -0.333 0.000 0.290 122 Y C 2.118 178.015 175.900 -0.004 0.000 1.137 122 Y CA 1.359 59.272 58.100 -0.312 0.000 1.163 122 Y CB 0.027 38.416 38.460 -0.119 0.000 0.988 122 Y HN -0.093 nan 8.280 nan 0.000 0.518 123 R N -0.110 120.314 120.500 -0.126 0.000 2.091 123 R HA -0.211 3.934 4.340 -0.326 0.000 0.238 123 R C 2.459 178.707 176.300 -0.086 0.000 1.136 123 R CA 1.374 57.323 56.100 -0.252 0.000 0.959 123 R CB -0.740 29.218 30.300 -0.570 0.000 0.856 123 R HN 0.459 nan 8.270 nan 0.000 0.437 124 A N 0.410 123.172 122.820 -0.097 0.000 1.930 124 A HA -0.212 3.913 4.320 -0.326 0.000 0.217 124 A C 1.985 179.586 177.584 0.028 0.000 1.175 124 A CA 1.205 53.225 52.037 -0.028 0.000 0.627 124 A CB -0.696 18.282 19.000 -0.036 0.000 0.815 124 A HN 0.539 nan 8.150 nan 0.000 0.443 125 Y N 0.647 120.894 120.300 -0.088 0.000 2.145 125 Y HA -0.197 4.152 4.550 -0.334 0.000 0.286 125 Y C 2.136 177.985 175.900 -0.086 0.000 1.145 125 Y CA 2.067 60.164 58.100 -0.006 0.000 1.148 125 Y CB -0.469 38.094 38.460 0.171 0.000 0.981 125 Y HN 0.042 nan 8.280 nan 0.000 0.507 126 V N 1.144 120.901 119.914 -0.261 0.000 2.332 126 V HA -0.308 3.616 4.120 -0.326 0.000 0.248 126 V C 2.027 178.009 176.094 -0.187 0.000 1.055 126 V CA 2.263 64.378 62.300 -0.308 0.000 1.038 126 V CB -0.719 31.032 31.823 -0.119 0.000 0.651 126 V HN 0.451 nan 8.190 nan 0.000 0.450 127 D N -0.197 120.173 120.400 -0.050 0.000 2.144 127 D HA -0.141 4.303 4.640 -0.326 0.000 0.199 127 D C 2.400 178.648 176.300 -0.086 0.000 0.984 127 D CA 1.119 55.098 54.000 -0.035 0.000 0.834 127 D CB -0.239 40.578 40.800 0.028 0.000 0.955 127 D HN 0.424 nan 8.370 nan 0.000 0.465 128 R N 0.140 120.579 120.500 -0.101 0.000 2.092 128 R HA 0.008 4.152 4.340 -0.326 0.000 0.231 128 R C 2.550 178.758 176.300 -0.154 0.000 1.119 128 R CA 0.582 56.623 56.100 -0.099 0.000 0.970 128 R CB -0.193 30.074 30.300 -0.055 0.000 0.864 128 R HN 0.232 nan 8.270 nan 0.000 0.440 129 I N 0.276 120.693 120.570 -0.255 0.000 2.179 129 I HA -0.265 3.709 4.170 -0.326 0.000 0.242 129 I C 2.245 178.229 176.117 -0.222 0.000 1.088 129 I CA 1.126 62.268 61.300 -0.263 0.000 1.357 129 I CB -0.282 37.496 38.000 -0.369 0.000 1.051 129 I HN -0.035 nan 8.210 nan 0.000 0.409 130 V N 1.205 120.993 119.914 -0.210 0.000 2.282 130 V HA -0.360 3.565 4.120 -0.326 0.000 0.249 130 V C 2.755 178.754 176.094 -0.159 0.000 1.057 130 V CA 2.145 64.329 62.300 -0.193 0.000 1.032 130 V CB -1.141 30.581 31.823 -0.168 0.000 0.645 130 V HN 0.528 nan 8.190 nan 0.000 0.447 131 A N -0.359 122.388 122.820 -0.121 0.000 1.908 131 A HA -0.221 3.903 4.320 -0.326 0.000 0.218 131 A C 2.173 179.702 177.584 -0.092 0.000 1.181 131 A CA 1.797 53.780 52.037 -0.090 0.000 0.627 131 A CB -0.432 18.530 19.000 -0.063 0.000 0.818 131 A HN 0.549 nan 8.150 nan 0.000 0.445 132 E N -0.473 119.665 120.200 -0.104 0.000 2.150 132 E HA -0.090 4.064 4.350 -0.326 0.000 0.193 132 E C 1.208 177.734 176.600 -0.124 0.000 0.985 132 E CA 0.665 57.012 56.400 -0.089 0.000 0.814 132 E CB -0.299 29.356 29.700 -0.076 0.000 0.752 132 E HN 0.443 nan 8.360 nan 0.000 0.466 133 L N 0.420 121.512 121.223 -0.219 0.000 2.627 133 L HA 0.083 4.228 4.340 -0.326 0.000 0.232 133 L C 0.977 177.700 176.870 -0.246 0.000 1.150 133 L CA 0.707 55.328 54.840 -0.366 0.000 0.917 133 L CB 0.007 41.713 42.059 -0.589 0.000 1.104 133 L HN -0.151 nan 8.230 nan 0.000 0.445 134 S N -2.229 113.387 115.700 -0.142 0.000 2.730 134 S HA 0.117 4.391 4.470 -0.326 0.000 0.244 134 S C 0.838 175.408 174.600 -0.050 0.000 1.022 134 S CA -0.165 57.977 58.200 -0.095 0.000 1.014 134 S CB 0.318 63.460 63.200 -0.097 0.000 0.963 134 S HN 0.520 nan 8.310 nan 0.000 0.540 135 T N -0.176 114.358 114.554 -0.032 0.000 2.788 135 T HA 0.620 4.774 4.350 -0.326 0.000 0.287 135 T C 1.598 176.302 174.700 0.005 0.000 1.007 135 T CA -0.031 62.063 62.100 -0.010 0.000 1.005 135 T CB 0.957 69.826 68.868 0.001 0.000 1.012 135 T HN 0.049 nan 8.240 nan 0.000 0.530 136 A N 0.802 123.625 122.820 0.006 0.000 1.940 136 A HA -0.110 4.014 4.320 -0.326 0.000 0.219 136 A C 2.058 179.654 177.584 0.021 0.000 1.176 136 A CA 1.825 53.868 52.037 0.010 0.000 0.631 136 A CB -1.061 17.942 19.000 0.005 0.000 0.814 136 A HN 0.903 nan 8.150 nan 0.000 0.446 137 D N -0.129 120.288 120.400 0.028 0.000 2.117 137 D HA -0.029 4.415 4.640 -0.326 0.000 0.198 137 D C 2.290 178.633 176.300 0.072 0.000 0.982 137 D CA 1.503 55.526 54.000 0.038 0.000 0.828 137 D CB -0.456 40.367 40.800 0.038 0.000 0.967 137 D HN 0.402 nan 8.370 nan 0.000 0.464 138 A N 1.138 124.022 122.820 0.107 0.000 1.908 138 A HA -0.206 3.918 4.320 -0.326 0.000 0.218 138 A C 1.754 179.468 177.584 0.216 0.000 1.181 138 A CA 1.783 53.959 52.037 0.233 0.000 0.627 138 A CB -0.481 18.606 19.000 0.145 0.000 0.818 138 A HN 0.052 nan 8.150 nan 0.000 0.445 139 D N -0.248 120.212 120.400 0.098 0.000 2.265 139 D HA -0.109 4.335 4.640 -0.326 0.000 0.208 139 D C 1.699 178.027 176.300 0.047 0.000 0.977 139 D CA 1.187 55.224 54.000 0.063 0.000 0.871 139 D CB -0.201 40.614 40.800 0.024 0.000 0.925 139 D HN 0.558 nan 8.370 nan 0.000 0.485 140 K N -0.469 119.952 120.400 0.035 0.000 2.366 140 K HA 0.094 4.219 4.320 -0.326 0.000 0.198 140 K C 0.804 177.391 176.600 -0.022 0.000 1.044 140 K CA 0.276 56.566 56.287 0.005 0.000 0.973 140 K CB 0.511 33.010 32.500 -0.002 0.000 0.767 140 K HN 0.122 nan 8.250 nan 0.000 0.475 141 L N -0.776 120.420 121.223 -0.045 0.000 2.335 141 L HA 0.373 4.518 4.340 -0.326 0.000 0.268 141 L C -0.257 176.491 176.870 -0.204 0.000 1.016 141 L CA -1.156 53.568 54.840 -0.192 0.000 0.805 141 L CB 1.112 42.922 42.059 -0.415 0.000 1.311 141 L HN -0.011 nan 8.230 nan 0.000 0.456 142 H N -0.696 118.134 119.070 -0.401 0.000 2.621 142 H HA 0.617 4.975 4.556 -0.331 0.000 0.360 142 H C -1.547 173.432 175.328 -0.582 0.000 1.163 142 H CA -0.330 55.536 56.048 -0.302 0.000 1.194 142 H CB 1.492 31.135 29.762 -0.199 0.000 1.649 142 H HN 0.216 nan 8.280 nan 0.000 0.532 143 F N 1.166 120.996 119.950 -0.201 0.000 2.551 143 F HA 0.370 4.696 4.527 -0.335 0.000 0.316 143 F C -0.134 175.662 175.800 -0.008 0.000 1.089 143 F CA -0.752 57.186 58.000 -0.102 0.000 0.915 143 F CB 2.246 41.166 39.000 -0.132 0.000 1.186 143 F HN 0.353 nan 8.300 nan 0.000 0.456 144 S N 4.206 120.007 115.700 0.169 0.000 2.498 144 S HA 0.771 5.045 4.470 -0.326 0.000 0.317 144 S C -1.040 173.758 174.600 0.330 0.000 1.090 144 S CA -0.410 57.956 58.200 0.277 0.000 1.089 144 S CB 0.172 63.513 63.200 0.235 0.000 0.997 144 S HN 0.515 nan 8.310 nan 0.000 0.470 145 I N 4.809 125.602 120.570 0.370 0.000 2.447 145 I HA 0.383 4.357 4.170 -0.326 0.000 0.287 145 I C -0.619 175.679 176.117 0.302 0.000 1.023 145 I CA -1.067 60.410 61.300 0.296 0.000 1.083 145 I CB 2.091 40.172 38.000 0.136 0.000 1.245 145 I HN 0.268 nan 8.210 nan 0.000 0.434 146 V N 7.135 127.190 119.914 0.236 0.000 2.461 146 V HA 0.281 4.205 4.120 -0.326 0.000 0.275 146 V C 0.219 176.311 176.094 -0.003 0.000 1.047 146 V CA -0.344 61.980 62.300 0.040 0.000 0.955 146 V CB 1.339 33.012 31.823 -0.250 0.000 0.988 146 V HN 0.457 nan 8.190 nan 0.000 0.471 147 L N 5.481 126.715 121.223 0.019 0.000 2.262 147 L HA 0.499 4.643 4.340 -0.326 0.000 0.288 147 L C 0.129 177.011 176.870 0.020 0.000 1.035 147 L CA -0.487 54.381 54.840 0.046 0.000 0.820 147 L CB 0.704 42.806 42.059 0.071 0.000 1.204 147 L HN 0.632 nan 8.230 nan 0.000 0.424 148 E N 0.932 121.166 120.200 0.056 0.000 2.414 148 E HA -0.143 4.012 4.350 -0.326 0.000 0.173 148 E C -2.350 174.253 176.600 0.005 0.000 1.551 148 E CA -0.029 56.424 56.400 0.088 0.000 0.661 148 E CB -1.136 28.588 29.700 0.040 0.000 1.108 148 E HN 0.402 nan 8.360 nan 0.000 0.365 149 P HA -0.013 nan 4.420 nan 0.000 0.269 149 P C 0.152 177.455 177.300 0.004 0.000 1.217 149 P CA 0.210 63.241 63.100 -0.114 0.000 0.783 149 P CB 0.476 32.020 31.700 -0.260 0.000 0.898 150 D N -1.090 119.339 120.400 0.049 0.000 2.772 150 D HA -0.142 4.303 4.640 -0.326 0.000 0.233 150 D C 0.752 177.129 176.300 0.129 0.000 1.143 150 D CA 1.583 55.694 54.000 0.185 0.000 0.700 150 D CB -1.549 39.378 40.800 0.212 0.000 1.076 150 D HN 0.492 nan 8.370 nan 0.000 0.430 151 S N -1.104 114.586 115.700 -0.015 0.000 3.037 151 S HA 0.211 4.485 4.470 -0.326 0.000 0.173 151 S C 1.875 176.539 174.600 0.107 0.000 0.681 151 S CA -0.326 57.808 58.200 -0.111 0.000 0.807 151 S CB -0.232 62.743 63.200 -0.374 0.000 0.789 151 S HN 0.177 nan 8.310 nan 0.000 0.637 152 L N 2.120 123.364 121.223 0.035 0.000 2.201 152 L HA 0.109 4.253 4.340 -0.326 0.000 0.212 152 L C 2.792 179.591 176.870 -0.120 0.000 1.105 152 L CA 1.050 55.913 54.840 0.038 0.000 0.775 152 L CB -1.052 41.038 42.059 0.051 0.000 0.913 152 L HN 0.679 nan 8.230 nan 0.000 0.440 153 G N 0.291 108.881 108.800 -0.349 0.000 2.462 153 G HA2 -0.285 3.479 3.960 -0.326 0.000 0.220 153 G HA3 -0.285 3.479 3.960 -0.326 0.000 0.220 153 G C 1.265 176.115 174.900 -0.083 0.000 1.121 153 G CA 1.030 45.740 45.100 -0.651 0.000 0.758 153 G HN 0.465 nan 8.290 nan 0.000 0.559 154 N N -0.142 118.666 118.700 0.181 0.000 2.289 154 N HA -0.060 4.484 4.740 -0.326 0.000 0.184 154 N C 1.955 177.544 175.510 0.131 0.000 1.016 154 N CA 1.065 54.302 53.050 0.311 0.000 0.872 154 N CB -0.154 38.520 38.487 0.313 0.000 0.973 154 N HN 0.201 nan 8.380 nan 0.000 0.433 155 M N -0.360 119.271 119.600 0.051 0.000 2.476 155 M HA -0.007 4.278 4.480 -0.326 0.000 0.262 155 M C 1.443 177.733 176.300 -0.017 0.000 1.079 155 M CA 0.710 56.003 55.300 -0.011 0.000 1.104 155 M CB 0.248 32.824 32.600 -0.040 0.000 1.409 155 M HN 0.003 nan 8.290 nan 0.000 0.467 156 V N -1.321 118.586 119.914 -0.011 0.000 2.500 156 V HA -0.061 3.863 4.120 -0.326 0.000 0.243 156 V C 2.102 178.241 176.094 0.076 0.000 1.039 156 V CA 1.938 64.232 62.300 -0.011 0.000 1.053 156 V CB -0.639 31.138 31.823 -0.078 0.000 0.695 156 V HN 0.603 nan 8.190 nan 0.000 0.463 157 T N -4.420 110.243 114.554 0.181 0.000 2.975 157 T HA 0.169 4.323 4.350 -0.326 0.000 0.257 157 T C 0.864 175.705 174.700 0.235 0.000 1.003 157 T CA 0.015 62.241 62.100 0.211 0.000 0.932 157 T CB 0.031 69.083 68.868 0.306 0.000 1.087 157 T HN 0.293 nan 8.240 nan 0.000 0.512 158 N N 0.693 119.507 118.700 0.190 0.000 2.351 158 N HA 0.321 4.865 4.740 -0.326 0.000 0.254 158 N C 0.660 176.122 175.510 -0.081 0.000 1.241 158 N CA -0.163 52.919 53.050 0.054 0.000 0.883 158 N CB 0.724 39.223 38.487 0.019 0.000 1.202 158 N HN 0.252 nan 8.380 nan 0.000 0.512 159 M N 0.335 119.968 119.600 0.054 0.000 2.659 159 M HA -0.024 4.260 4.480 -0.326 0.000 0.243 159 M C 1.528 177.834 176.300 0.011 0.000 1.111 159 M CA 0.819 56.120 55.300 0.001 0.000 1.070 159 M CB -0.824 31.785 32.600 0.015 0.000 1.525 159 M HN 0.289 nan 8.290 nan 0.000 0.517 160 H N -0.964 118.096 119.070 -0.017 0.000 2.555 160 H HA 0.182 4.542 4.556 -0.327 0.000 0.269 160 H C 0.105 175.422 175.328 -0.018 0.000 0.988 160 H CA 0.177 56.213 56.048 -0.019 0.000 1.178 160 H CB -0.740 29.010 29.762 -0.020 0.000 1.373 160 H HN 0.090 nan 8.280 nan 0.000 0.588 161 V N 3.985 123.622 119.914 -0.462 0.000 2.385 161 V HA 0.076 4.001 4.120 -0.326 0.000 0.269 161 V C -1.266 174.734 176.094 -0.155 0.000 1.043 161 V CA -1.185 60.925 62.300 -0.317 0.000 0.906 161 V CB 1.669 33.283 31.823 -0.348 0.000 0.995 161 V HN 0.125 nan 8.190 nan 0.000 0.467 162 P HA -0.215 nan 4.420 nan 0.000 0.216 162 P C 1.691 178.947 177.300 -0.074 0.000 1.157 162 P CA 1.351 64.412 63.100 -0.065 0.000 0.880 162 P CB 0.275 31.950 31.700 -0.041 0.000 0.791 163 K N -0.878 119.479 120.400 -0.071 0.000 2.097 163 K HA -0.145 3.979 4.320 -0.326 0.000 0.206 163 K C 1.844 178.372 176.600 -0.119 0.000 1.049 163 K CA 1.606 57.853 56.287 -0.067 0.000 0.933 163 K CB -0.549 31.931 32.500 -0.032 0.000 0.717 163 K HN 0.122 nan 8.250 nan 0.000 0.442 164 c N 0.924 119.442 118.600 -0.136 0.000 2.446 164 c HA -0.047 4.327 4.570 -0.326 0.000 0.277 164 c C 2.567 176.541 174.090 -0.194 0.000 1.275 164 c CA 0.524 56.740 56.329 -0.187 0.000 1.727 164 c CB -0.773 41.656 42.510 -0.135 0.000 2.010 164 c HN 0.574 nan 8.230 nan 0.000 0.486 165 Q N 0.429 120.148 119.800 -0.135 0.000 2.112 165 Q HA -0.149 3.996 4.340 -0.326 0.000 0.206 165 Q C 2.372 178.301 176.000 -0.118 0.000 0.987 165 Q CA 1.942 57.681 55.803 -0.107 0.000 0.858 165 Q CB -0.478 28.216 28.738 -0.073 0.000 0.905 165 Q HN 0.795 nan 8.270 nan 0.000 0.420 166 G N -0.450 108.281 108.800 -0.116 0.000 2.650 166 G HA2 0.032 3.796 3.960 -0.326 0.000 0.214 166 G HA3 0.032 3.796 3.960 -0.326 0.000 0.214 166 G C 1.104 175.918 174.900 -0.143 0.000 1.136 166 G CA 0.638 45.677 45.100 -0.102 0.000 0.789 166 G HN 0.377 nan 8.290 nan 0.000 0.536 167 A N 0.038 122.708 122.820 -0.250 0.000 2.288 167 A HA 0.706 4.830 4.320 -0.326 0.000 0.216 167 A C 2.438 179.714 177.584 -0.513 0.000 1.199 167 A CA 1.200 52.993 52.037 -0.407 0.000 0.891 167 A CB -0.094 18.516 19.000 -0.650 0.000 0.923 167 A HN 0.431 nan 8.150 nan 0.000 0.500 168 A N 0.092 122.694 122.820 -0.364 0.000 1.873 168 A HA -0.160 3.964 4.320 -0.326 0.000 0.218 168 A C 2.257 179.769 177.584 -0.119 0.000 1.193 168 A CA 2.606 54.492 52.037 -0.252 0.000 0.629 168 A CB -1.354 17.556 19.000 -0.151 0.000 0.826 168 A HN 0.368 nan 8.150 nan 0.000 0.447 169 T N 0.220 114.723 114.554 -0.085 0.000 2.746 169 T HA -0.018 4.136 4.350 -0.326 0.000 0.267 169 T C 2.187 176.887 174.700 -0.000 0.000 1.039 169 T CA 1.660 63.742 62.100 -0.031 0.000 1.142 169 T CB -0.486 68.364 68.868 -0.029 0.000 0.866 169 T HN 0.628 nan 8.240 nan 0.000 0.444 170 A N 0.533 123.342 122.820 -0.018 0.000 1.933 170 A HA -0.086 4.038 4.320 -0.326 0.000 0.218 170 A C 2.059 179.720 177.584 0.128 0.000 1.175 170 A CA 1.240 53.295 52.037 0.029 0.000 0.628 170 A CB -0.846 18.158 19.000 0.008 0.000 0.814 170 A HN 0.472 nan 8.150 nan 0.000 0.444 171 Y N 0.331 120.593 120.300 -0.065 0.000 2.163 171 Y HA -0.121 4.240 4.550 -0.315 0.000 0.288 171 Y C 2.341 178.226 175.900 -0.024 0.000 1.136 171 Y CA 1.217 59.278 58.100 -0.065 0.000 1.147 171 Y CB -0.754 37.681 38.460 -0.042 0.000 0.987 171 Y HN 0.337 nan 8.280 nan 0.000 0.509 172 K N 0.123 120.623 120.400 0.167 0.000 2.026 172 K HA -0.188 3.937 4.320 -0.326 0.000 0.208 172 K C 1.950 178.616 176.600 0.110 0.000 1.048 172 K CA 1.742 58.097 56.287 0.113 0.000 0.929 172 K CB -0.225 32.318 32.500 0.072 0.000 0.713 172 K HN 0.391 nan 8.250 nan 0.000 0.439 173 E N -0.075 120.183 120.200 0.096 0.000 2.106 173 E HA -0.122 4.032 4.350 -0.326 0.000 0.192 173 E C 2.156 178.850 176.600 0.157 0.000 0.984 173 E CA 0.922 57.385 56.400 0.105 0.000 0.806 173 E CB -0.093 29.647 29.700 0.067 0.000 0.750 173 E HN 0.448 nan 8.360 nan 0.000 0.458 174 G N 1.379 110.255 108.800 0.127 0.000 2.414 174 G HA2 -0.224 3.540 3.960 -0.326 0.000 0.215 174 G HA3 -0.224 3.540 3.960 -0.326 0.000 0.215 174 G C 1.599 176.698 174.900 0.332 0.000 1.188 174 G CA 0.485 45.695 45.100 0.184 0.000 0.783 174 G HN 0.103 nan 8.290 nan 0.000 0.537 175 I N 1.548 122.230 120.570 0.186 0.000 2.286 175 I HA -0.165 3.809 4.170 -0.326 0.000 0.248 175 I C 3.274 179.504 176.117 0.189 0.000 1.115 175 I CA 0.890 62.306 61.300 0.193 0.000 1.392 175 I CB -0.182 37.894 38.000 0.125 0.000 1.065 175 I HN 0.240 nan 8.210 nan 0.000 0.418 176 A N 0.228 123.155 122.820 0.178 0.000 1.908 176 A HA -0.291 3.833 4.320 -0.326 0.000 0.218 176 A C 2.303 179.988 177.584 0.168 0.000 1.181 176 A CA 1.642 53.770 52.037 0.152 0.000 0.627 176 A CB -1.029 18.054 19.000 0.138 0.000 0.818 176 A HN 0.513 nan 8.150 nan 0.000 0.445 177 Y N 1.334 121.700 120.300 0.110 0.000 2.181 177 Y HA -0.177 4.176 4.550 -0.328 0.000 0.288 177 Y C 2.678 178.620 175.900 0.070 0.000 1.146 177 Y CA 2.214 60.368 58.100 0.091 0.000 1.164 177 Y CB -0.676 37.855 38.460 0.118 0.000 0.982 177 Y HN 0.330 nan 8.280 nan 0.000 0.515 178 T N 1.060 115.704 114.554 0.149 0.000 2.708 178 T HA -0.205 3.949 4.350 -0.326 0.000 0.266 178 T C 2.006 176.665 174.700 -0.068 0.000 1.037 178 T CA 2.043 64.156 62.100 0.022 0.000 1.146 178 T CB -0.484 68.489 68.868 0.174 0.000 0.865 178 T HN 0.330 nan 8.240 nan 0.000 0.435 179 I N 1.456 122.019 120.570 -0.011 0.000 2.142 179 I HA -0.195 3.779 4.170 -0.326 0.000 0.240 179 I C 2.929 178.988 176.117 -0.096 0.000 1.078 179 I CA 1.280 62.557 61.300 -0.038 0.000 1.343 179 I CB -0.496 37.508 38.000 0.007 0.000 1.046 179 I HN 0.190 nan 8.210 nan 0.000 0.405 180 A N -0.379 122.375 122.820 -0.110 0.000 2.019 180 A HA -0.156 3.968 4.320 -0.326 0.000 0.219 180 A C 2.359 179.808 177.584 -0.225 0.000 1.164 180 A CA 1.971 53.925 52.037 -0.139 0.000 0.644 180 A CB -0.493 18.447 19.000 -0.100 0.000 0.805 180 A HN 0.407 nan 8.150 nan 0.000 0.449 181 S N -1.156 114.340 115.700 -0.340 0.000 2.528 181 S HA 0.280 4.554 4.470 -0.326 0.000 0.219 181 S C 0.711 175.163 174.600 -0.248 0.000 0.985 181 S CA 0.220 58.193 58.200 -0.378 0.000 0.914 181 S CB -0.008 62.835 63.200 -0.594 0.000 0.776 181 S HN 0.454 nan 8.310 nan 0.000 0.526 182 L N 1.829 122.932 121.223 -0.199 0.000 3.186 182 L HA 0.306 4.451 4.340 -0.326 0.000 0.292 182 L C -0.555 176.228 176.870 -0.144 0.000 1.303 182 L CA -0.166 54.569 54.840 -0.175 0.000 0.940 182 L CB 0.489 42.448 42.059 -0.166 0.000 1.358 182 L HN 0.010 nan 8.230 nan 0.000 0.581 183 Q N 2.226 121.948 119.800 -0.131 0.000 2.406 183 Q HA 0.401 4.545 4.340 -0.326 0.000 0.242 183 Q C -0.652 175.288 176.000 -0.100 0.000 1.036 183 Q CA 0.256 55.995 55.803 -0.107 0.000 0.904 183 Q CB 1.408 30.090 28.738 -0.092 0.000 1.244 183 Q HN 0.297 nan 8.270 nan 0.000 0.478 184 K N 2.236 122.575 120.400 -0.101 0.000 2.532 184 K HA 0.338 4.463 4.320 -0.326 0.000 0.265 184 K C -1.896 174.656 176.600 -0.081 0.000 0.948 184 K CA -1.720 54.513 56.287 -0.091 0.000 0.842 184 K CB 2.226 34.661 32.500 -0.108 0.000 1.392 184 K HN 0.020 nan 8.250 nan 0.000 0.436 185 P HA -0.157 nan 4.420 nan 0.000 0.222 185 P C 0.221 177.496 177.300 -0.042 0.000 1.147 185 P CA 1.353 64.436 63.100 -0.029 0.000 0.790 185 P CB 0.118 31.812 31.700 -0.009 0.000 0.780 186 N N -0.172 118.447 118.700 -0.134 0.000 2.251 186 N HA 0.083 4.627 4.740 -0.326 0.000 0.217 186 N C 0.003 175.102 175.510 -0.685 0.000 1.124 186 N CA -0.199 52.615 53.050 -0.392 0.000 0.843 186 N CB -0.128 38.279 38.487 -0.133 0.000 1.024 186 N HN 0.208 nan 8.380 nan 0.000 0.501 187 I N 0.414 120.767 120.570 -0.361 0.000 2.466 187 I HA 0.274 4.248 4.170 -0.326 0.000 0.289 187 I C -1.124 174.934 176.117 -0.099 0.000 1.026 187 I CA -0.767 60.415 61.300 -0.197 0.000 1.078 187 I CB 1.826 39.745 38.000 -0.136 0.000 1.249 187 I HN -0.190 nan 8.210 nan 0.000 0.429 188 D N 6.683 127.087 120.400 0.006 0.000 2.278 188 D HA 0.614 5.058 4.640 -0.326 0.000 0.245 188 D C -0.889 175.371 176.300 -0.067 0.000 1.052 188 D CA -0.268 53.716 54.000 -0.027 0.000 0.834 188 D CB 2.066 42.897 40.800 0.052 0.000 1.194 188 D HN 0.249 nan 8.370 nan 0.000 0.481 189 L N 2.626 123.721 121.223 -0.215 0.000 2.329 189 L HA 0.515 4.659 4.340 -0.326 0.000 0.279 189 L C -1.124 175.553 176.870 -0.321 0.000 1.014 189 L CA -0.944 53.811 54.840 -0.143 0.000 0.814 189 L CB 0.948 42.947 42.059 -0.100 0.000 1.257 189 L HN 0.377 nan 8.230 nan 0.000 0.424 190 Y N 2.939 123.252 120.300 0.021 0.000 2.326 190 Y HA 0.456 4.825 4.550 -0.302 0.000 0.329 190 Y C 0.149 176.014 175.900 -0.060 0.000 0.973 190 Y CA -0.608 57.478 58.100 -0.024 0.000 1.162 190 Y CB 1.550 40.011 38.460 0.001 0.000 1.147 190 Y HN 0.368 nan 8.280 nan 0.000 0.456 191 I N 2.810 123.397 120.570 0.027 0.000 2.556 191 I HA 0.014 3.988 4.170 -0.326 0.000 0.284 191 I C 0.353 176.378 176.117 -0.154 0.000 1.114 191 I CA -0.041 61.223 61.300 -0.060 0.000 1.418 191 I CB 0.538 38.473 38.000 -0.108 0.000 1.394 191 I HN 0.627 nan 8.210 nan 0.000 0.552 192 D N 5.097 125.432 120.400 -0.108 0.000 2.455 192 D HA 0.224 4.668 4.640 -0.326 0.000 0.241 192 D C 0.217 176.423 176.300 -0.158 0.000 1.138 192 D CA 0.228 54.157 54.000 -0.118 0.000 0.877 192 D CB 0.843 41.588 40.800 -0.091 0.000 1.187 192 D HN 0.658 nan 8.370 nan 0.000 0.451 193 A N 3.372 126.123 122.820 -0.114 0.000 2.643 193 A HA 0.656 4.781 4.320 -0.326 0.000 0.295 193 A C 0.839 178.502 177.584 0.132 0.000 1.065 193 A CA 0.489 52.517 52.037 -0.015 0.000 0.986 193 A CB -0.498 18.383 19.000 -0.199 0.000 1.212 193 A HN 1.076 nan 8.150 nan 0.000 0.516 194 A N 0.297 123.131 122.820 0.023 0.000 5.700 194 A HA -0.050 4.074 4.320 -0.326 0.000 0.288 194 A C 0.300 178.054 177.584 0.282 0.000 2.009 194 A CA 1.988 54.057 52.037 0.053 0.000 0.716 194 A CB -1.412 17.368 19.000 -0.366 0.000 1.208 194 A HN 2.414 nan 8.150 nan 0.000 0.371 195 H N -4.293 114.840 119.070 0.105 0.000 2.966 195 H HA 0.628 4.984 4.556 -0.334 0.000 0.330 195 H C 0.961 175.938 175.328 -0.584 0.000 1.292 195 H CA 0.302 56.345 56.048 -0.008 0.000 1.127 195 H CB 0.797 30.608 29.762 0.083 0.000 1.863 195 H HN 1.329 nan 8.280 nan 0.000 0.543 196 G N -0.501 107.900 108.800 -0.664 0.000 2.450 196 G HA2 -0.174 3.590 3.960 -0.326 0.000 0.220 196 G HA3 -0.174 3.590 3.960 -0.326 0.000 0.220 196 G C 1.395 175.675 174.900 -1.033 0.000 1.130 196 G CA 0.559 45.063 45.100 -0.993 0.000 0.760 196 G HN 0.859 nan 8.290 nan 0.000 0.557 197 G N -1.180 106.851 108.800 -1.282 0.000 2.598 197 G HA2 -0.071 3.693 3.960 -0.326 0.000 0.215 197 G HA3 -0.071 3.693 3.960 -0.326 0.000 0.215 197 G C 1.362 175.702 174.900 -0.933 0.000 1.131 197 G CA 0.667 44.461 45.100 -2.177 0.000 0.785 197 G HN 0.364 nan 8.290 nan 0.000 0.539 198 W N 0.347 120.958 121.300 -1.147 0.000 2.783 198 W HA 0.334 4.791 4.660 -0.339 0.000 0.287 198 W C 1.621 177.991 176.519 -0.249 0.000 1.085 198 W CA 0.547 57.559 57.345 -0.554 0.000 1.646 198 W CB -0.372 28.731 29.460 -0.595 0.000 1.135 198 W HN 0.060 nan 8.180 nan 0.000 0.548 199 L N 0.499 121.631 121.223 -0.152 0.000 2.693 199 L HA 0.303 4.447 4.340 -0.326 0.000 0.235 199 L C 2.146 178.956 176.870 -0.099 0.000 1.127 199 L CA 0.565 55.357 54.840 -0.079 0.000 0.914 199 L CB -0.569 41.438 42.059 -0.087 0.000 1.193 199 L HN 0.046 nan 8.230 nan 0.000 0.502 200 G N -0.510 108.057 108.800 -0.389 0.000 2.623 200 G HA2 -0.126 3.638 3.960 -0.326 0.000 0.214 200 G HA3 -0.126 3.638 3.960 -0.326 0.000 0.214 200 G C 0.156 174.942 174.900 -0.189 0.000 1.138 200 G CA -0.443 44.460 45.100 -0.327 0.000 0.794 200 G HN 0.168 nan 8.290 nan 0.000 0.535 201 W N 1.048 122.329 121.300 -0.031 0.000 2.231 201 W HA 0.171 4.634 4.660 -0.328 0.000 0.341 201 W C 1.202 177.740 176.519 0.032 0.000 1.298 201 W CA -0.822 56.547 57.345 0.040 0.000 1.266 201 W CB 0.329 29.808 29.460 0.032 0.000 1.172 201 W HN -0.061 nan 8.180 nan 0.000 0.568 202 N N 1.612 120.490 118.700 0.297 0.000 2.091 202 N HA -0.216 4.328 4.740 -0.326 0.000 0.193 202 N C 0.923 176.500 175.510 0.111 0.000 1.021 202 N CA 1.803 54.958 53.050 0.174 0.000 0.862 202 N CB -0.306 38.287 38.487 0.177 0.000 1.018 202 N HN 0.454 nan 8.380 nan 0.000 0.429 203 D N -0.386 120.090 120.400 0.127 0.000 2.349 203 D HA 0.031 4.475 4.640 -0.326 0.000 0.224 203 D C 0.668 176.989 176.300 0.035 0.000 1.029 203 D CA 0.292 54.330 54.000 0.063 0.000 0.879 203 D CB -0.120 40.708 40.800 0.047 0.000 0.906 203 D HN 0.240 nan 8.370 nan 0.000 0.528 204 N N -0.139 118.597 118.700 0.061 0.000 2.356 204 N HA 0.092 4.637 4.740 -0.326 0.000 0.178 204 N C 1.887 177.356 175.510 -0.067 0.000 1.075 204 N CA 0.010 53.073 53.050 0.022 0.000 0.889 204 N CB 0.321 38.872 38.487 0.106 0.000 0.999 204 N HN 0.199 nan 8.380 nan 0.000 0.464 205 L N 0.340 121.484 121.223 -0.133 0.000 2.005 205 L HA -0.082 4.063 4.340 -0.326 0.000 0.207 205 L C 2.538 179.183 176.870 -0.375 0.000 1.072 205 L CA 1.125 55.778 54.840 -0.312 0.000 0.744 205 L CB -0.267 41.419 42.059 -0.623 0.000 0.895 205 L HN 0.036 nan 8.230 nan 0.000 0.433 206 R N 0.656 120.958 120.500 -0.330 0.000 2.070 206 R HA -0.109 4.035 4.340 -0.326 0.000 0.233 206 R C -0.598 175.642 176.300 -0.100 0.000 1.137 206 R CA 1.624 57.663 56.100 -0.102 0.000 0.945 206 R CB -1.660 28.665 30.300 0.042 0.000 0.845 206 R HN 0.206 nan 8.270 nan 0.000 0.430 207 P HA -0.051 nan 4.420 nan 0.000 0.218 207 P C 0.856 177.999 177.300 -0.262 0.000 1.149 207 P CA 1.380 64.395 63.100 -0.142 0.000 0.817 207 P CB -0.011 31.626 31.700 -0.105 0.000 0.785 208 S N 0.538 116.050 115.700 -0.314 0.000 2.348 208 S HA -0.097 4.177 4.470 -0.326 0.000 0.221 208 S C 2.271 176.398 174.600 -0.788 0.000 1.033 208 S CA 1.431 59.272 58.200 -0.599 0.000 1.010 208 S CB -1.123 61.860 63.200 -0.362 0.000 0.891 208 S HN 0.195 nan 8.310 nan 0.000 0.442 209 A N 1.653 124.286 122.820 -0.311 0.000 1.908 209 A HA -0.207 3.917 4.320 -0.326 0.000 0.218 209 A C 2.012 179.488 177.584 -0.179 0.000 1.181 209 A CA 1.725 53.687 52.037 -0.125 0.000 0.627 209 A CB -0.671 18.366 19.000 0.063 0.000 0.818 209 A HN 0.574 nan 8.150 nan 0.000 0.445 210 E N -0.833 119.268 120.200 -0.166 0.000 2.077 210 E HA -0.165 3.989 4.350 -0.326 0.000 0.193 210 E C 1.945 178.446 176.600 -0.165 0.000 0.989 210 E CA 1.192 57.525 56.400 -0.113 0.000 0.800 210 E CB -0.247 29.404 29.700 -0.080 0.000 0.746 210 E HN 0.723 nan 8.360 nan 0.000 0.452 211 I N 0.368 120.749 120.570 -0.314 0.000 2.394 211 I HA -0.238 3.736 4.170 -0.326 0.000 0.251 211 I C 1.533 177.510 176.117 -0.234 0.000 1.136 211 I CA 0.769 61.895 61.300 -0.291 0.000 1.425 211 I CB 0.080 37.875 38.000 -0.343 0.000 1.079 211 I HN -0.008 nan 8.210 nan 0.000 0.425 212 F N 1.157 120.945 119.950 -0.270 0.000 2.134 212 F HA -0.196 4.141 4.527 -0.317 0.000 0.299 212 F C 2.450 178.118 175.800 -0.221 0.000 1.097 212 F CA 1.297 59.019 58.000 -0.463 0.000 1.264 212 F CB -1.225 37.087 39.000 -1.146 0.000 1.001 212 F HN -0.005 nan 8.300 nan 0.000 0.479 213 K N 0.880 121.310 120.400 0.050 0.000 2.097 213 K HA -0.190 3.934 4.320 -0.326 0.000 0.205 213 K C 2.018 178.705 176.600 0.145 0.000 1.050 213 K CA 1.537 57.961 56.287 0.228 0.000 0.938 213 K CB -0.450 32.156 32.500 0.177 0.000 0.718 213 K HN 0.333 nan 8.250 nan 0.000 0.442 214 E N -0.779 119.459 120.200 0.064 0.000 2.077 214 E HA -0.172 3.982 4.350 -0.326 0.000 0.193 214 E C 1.291 177.936 176.600 0.075 0.000 0.989 214 E CA 1.750 58.179 56.400 0.049 0.000 0.800 214 E CB -0.035 29.669 29.700 0.007 0.000 0.746 214 E HN 0.363 nan 8.360 nan 0.000 0.452 215 T N 1.440 116.051 114.554 0.095 0.000 2.777 215 T HA -0.141 4.013 4.350 -0.326 0.000 0.266 215 T C 1.758 176.542 174.700 0.140 0.000 1.040 215 T CA 1.022 63.193 62.100 0.119 0.000 1.141 215 T CB -0.259 68.693 68.868 0.141 0.000 0.868 215 T HN 0.121 nan 8.240 nan 0.000 0.444 216 L N 1.763 123.103 121.223 0.194 0.000 2.046 216 L HA -0.092 4.052 4.340 -0.326 0.000 0.208 216 L C 1.760 178.691 176.870 0.102 0.000 1.077 216 L CA 1.859 56.801 54.840 0.169 0.000 0.747 216 L CB -0.779 41.426 42.059 0.243 0.000 0.896 216 L HN 0.067 nan 8.230 nan 0.000 0.432 217 D N -0.551 119.909 120.400 0.100 0.000 2.117 217 D HA -0.178 4.266 4.640 -0.326 0.000 0.197 217 D C 2.344 178.679 176.300 0.057 0.000 0.987 217 D CA 1.476 55.517 54.000 0.067 0.000 0.829 217 D CB -0.203 40.633 40.800 0.061 0.000 0.961 217 D HN 0.366 nan 8.370 nan 0.000 0.460 218 L N 0.609 121.872 121.223 0.066 0.000 2.046 218 L HA -0.171 3.974 4.340 -0.326 0.000 0.208 218 L C 2.505 179.415 176.870 0.067 0.000 1.077 218 L CA 1.160 56.038 54.840 0.065 0.000 0.747 218 L CB -0.424 41.679 42.059 0.074 0.000 0.896 218 L HN -0.014 nan 8.230 nan 0.000 0.432 219 A N 0.165 123.027 122.820 0.069 0.000 1.933 219 A HA -0.209 3.915 4.320 -0.326 0.000 0.218 219 A C 2.327 179.929 177.584 0.029 0.000 1.175 219 A CA 1.510 53.578 52.037 0.052 0.000 0.628 219 A CB -0.468 18.558 19.000 0.044 0.000 0.814 219 A HN 0.358 nan 8.150 nan 0.000 0.444 220 R N -0.550 119.966 120.500 0.027 0.000 2.235 220 R HA -0.036 4.108 4.340 -0.326 0.000 0.213 220 R C 1.857 178.167 176.300 0.017 0.000 1.059 220 R CA 1.050 57.158 56.100 0.013 0.000 0.997 220 R CB -0.138 30.169 30.300 0.011 0.000 0.884 220 R HN 0.674 nan 8.270 nan 0.000 0.462 221 Q N -0.151 119.666 119.800 0.028 0.000 2.451 221 Q HA 0.049 4.193 4.340 -0.326 0.000 0.206 221 Q C 1.424 177.444 176.000 0.033 0.000 0.947 221 Q CA 0.656 56.476 55.803 0.029 0.000 0.937 221 Q CB 0.389 29.147 28.738 0.034 0.000 1.025 221 Q HN 0.404 nan 8.270 nan 0.000 0.511 222 I N -1.003 119.589 120.570 0.037 0.000 2.900 222 I HA 0.006 3.980 4.170 -0.326 0.000 0.251 222 I C 0.438 176.563 176.117 0.013 0.000 1.102 222 I CA 0.674 62.000 61.300 0.042 0.000 1.457 222 I CB 0.796 38.840 38.000 0.072 0.000 1.285 222 I HN -0.170 nan 8.210 nan 0.000 0.459 223 T N 2.854 117.405 114.554 -0.006 0.000 2.893 223 T HA 0.245 4.400 4.350 -0.326 0.000 0.324 223 T C -1.965 172.724 174.700 -0.019 0.000 1.082 223 T CA -1.096 60.990 62.100 -0.023 0.000 0.983 223 T CB 1.794 70.631 68.868 -0.050 0.000 1.005 223 T HN -0.122 nan 8.240 nan 0.000 0.475 224 P HA -0.139 nan 4.420 nan 0.000 0.217 224 P C 0.846 178.136 177.300 -0.016 0.000 1.158 224 P CA 1.260 64.354 63.100 -0.011 0.000 0.887 224 P CB 0.190 31.884 31.700 -0.010 0.000 0.792 225 N N -1.174 117.511 118.700 -0.025 0.000 2.380 225 N HA 0.251 4.796 4.740 -0.326 0.000 0.255 225 N C -0.032 175.453 175.510 -0.042 0.000 1.158 225 N CA -0.146 52.885 53.050 -0.030 0.000 0.878 225 N CB 0.154 38.623 38.487 -0.030 0.000 1.138 225 N HN 0.056 nan 8.380 nan 0.000 0.509 226 A N 0.385 123.180 122.820 -0.041 0.000 2.531 226 A HA 0.313 4.437 4.320 -0.326 0.000 0.236 226 A C 0.734 178.279 177.584 -0.065 0.000 1.062 226 A CA 0.632 52.638 52.037 -0.053 0.000 0.760 226 A CB 0.358 19.332 19.000 -0.043 0.000 0.995 226 A HN 0.152 nan 8.150 nan 0.000 0.501 227 T N -0.049 114.452 114.554 -0.088 0.000 2.812 227 T HA 0.629 4.783 4.350 -0.326 0.000 0.294 227 T C -0.637 173.972 174.700 -0.152 0.000 1.159 227 T CA 0.238 62.262 62.100 -0.126 0.000 1.008 227 T CB 1.280 70.065 68.868 -0.139 0.000 1.289 227 T HN 1.700 nan 8.240 nan 0.000 0.514 228 V N 1.152 120.931 119.914 -0.225 0.000 3.074 228 V HA 0.778 4.702 4.120 -0.326 0.000 0.314 228 V C 1.035 176.925 176.094 -0.341 0.000 1.117 228 V CA -0.897 61.249 62.300 -0.257 0.000 1.014 228 V CB 1.713 33.408 31.823 -0.214 0.000 1.057 228 V HN 0.814 nan 8.190 nan 0.000 0.438 229 R N 1.486 121.736 120.500 -0.417 0.000 2.090 229 R HA 0.465 4.609 4.340 -0.326 0.000 0.228 229 R C 0.878 176.937 176.300 -0.401 0.000 1.110 229 R CA 1.937 57.766 56.100 -0.452 0.000 0.973 229 R CB -0.361 29.513 30.300 -0.710 0.000 0.869 229 R HN 1.489 nan 8.270 nan 0.000 0.440 230 G N -1.867 106.695 108.800 -0.397 0.000 2.591 230 G HA2 0.159 3.923 3.960 -0.326 0.000 0.104 230 G HA3 0.159 3.923 3.960 -0.326 0.000 0.104 230 G C -1.638 173.235 174.900 -0.046 0.000 1.097 230 G CA -0.432 44.541 45.100 -0.210 0.000 1.076 230 G HN 0.053 nan 8.290 nan 0.000 0.485 231 L N 0.486 121.639 121.223 -0.117 0.000 2.354 231 L HA 0.820 4.964 4.340 -0.326 0.000 0.264 231 L C 0.040 176.887 176.870 -0.039 0.000 1.008 231 L CA -1.057 53.650 54.840 -0.222 0.000 0.819 231 L CB 2.266 43.945 42.059 -0.633 0.000 1.339 231 L HN 0.915 nan 8.230 nan 0.000 0.420 232 A N 2.716 125.506 122.820 -0.049 0.000 2.318 232 A HA 0.872 4.996 4.320 -0.326 0.000 0.324 232 A C -0.720 176.878 177.584 0.022 0.000 1.170 232 A CA -0.486 51.518 52.037 -0.056 0.000 0.810 232 A CB 1.009 19.923 19.000 -0.144 0.000 1.198 232 A HN 0.678 nan 8.150 nan 0.000 0.484 233 I N -0.996 119.642 120.570 0.113 0.000 2.892 233 I HA 0.748 4.722 4.170 -0.326 0.000 0.306 233 I C 0.313 176.543 176.117 0.188 0.000 1.078 233 I CA -0.915 60.517 61.300 0.219 0.000 1.032 233 I CB 2.013 40.225 38.000 0.353 0.000 1.229 233 I HN 0.647 nan 8.210 nan 0.000 0.435 234 N N 1.333 120.183 118.700 0.250 0.000 2.828 234 N HA -0.152 4.392 4.740 -0.326 0.000 0.248 234 N C -0.457 175.104 175.510 0.084 0.000 1.044 234 N CA 0.939 54.106 53.050 0.196 0.000 0.851 234 N CB -0.945 37.663 38.487 0.200 0.000 1.136 234 N HN 0.527 nan 8.380 nan 0.000 0.572 235 V N 0.882 120.831 119.914 0.060 0.000 2.539 235 V HA 0.009 3.933 4.120 -0.326 0.000 0.300 235 V C 1.390 177.506 176.094 0.038 0.000 1.019 235 V CA 1.223 63.534 62.300 0.018 0.000 1.160 235 V CB 0.649 32.451 31.823 -0.036 0.000 0.901 235 V HN 0.502 nan 8.190 nan 0.000 0.481 236 S N 1.983 117.687 115.700 0.007 0.000 3.127 236 S HA -0.200 4.074 4.470 -0.326 0.000 0.281 236 S C 0.611 175.086 174.600 -0.208 0.000 1.293 236 S CA 1.459 59.610 58.200 -0.082 0.000 1.156 236 S CB -1.243 61.938 63.200 -0.030 0.000 1.389 236 S HN 0.899 nan 8.310 nan 0.000 0.672 237 N N -0.826 117.759 118.700 -0.191 0.000 2.681 237 N HA 0.569 5.113 4.740 -0.326 0.000 0.311 237 N C 0.099 175.405 175.510 -0.341 0.000 1.303 237 N CA -0.300 52.624 53.050 -0.211 0.000 0.926 237 N CB 0.586 38.977 38.487 -0.159 0.000 1.136 237 N HN 0.218 nan 8.380 nan 0.000 0.592 238 Y N -1.086 119.250 120.300 0.059 0.000 2.610 238 Y HA 0.322 4.696 4.550 -0.292 0.000 0.254 238 Y C -0.173 175.804 175.900 0.128 0.000 1.110 238 Y CA -0.732 57.419 58.100 0.085 0.000 1.238 238 Y CB 0.216 38.730 38.460 0.090 0.000 1.322 238 Y HN 0.229 nan 8.280 nan 0.000 0.547 239 N N 4.205 123.088 118.700 0.306 0.000 2.412 239 N HA 0.039 4.584 4.740 -0.326 0.000 0.254 239 N C -2.594 173.071 175.510 0.258 0.000 1.232 239 N CA -1.080 52.166 53.050 0.327 0.000 0.880 239 N CB 0.216 38.947 38.487 0.408 0.000 1.076 239 N HN 0.083 nan 8.380 nan 0.000 0.458 240 P HA -0.007 nan 4.420 nan 0.000 0.274 240 P C 0.422 177.871 177.300 0.247 0.000 1.237 240 P CA -0.185 63.038 63.100 0.205 0.000 0.793 240 P CB 0.805 32.594 31.700 0.149 0.000 0.977 241 Y N 2.317 122.689 120.300 0.121 0.000 2.130 241 Y HA -0.004 4.346 4.550 -0.333 0.000 0.287 241 Y C 0.853 176.831 175.900 0.131 0.000 1.124 241 Y CA 1.693 59.868 58.100 0.125 0.000 1.118 241 Y CB 0.152 38.659 38.460 0.079 0.000 0.994 241 Y HN 0.223 nan 8.280 nan 0.000 0.497 242 K N 0.691 121.140 120.400 0.081 0.000 2.450 242 K HA 0.208 4.332 4.320 -0.326 0.000 0.257 242 K C -0.579 176.061 176.600 0.066 0.000 0.953 242 K CA -0.484 55.799 56.287 -0.008 0.000 0.844 242 K CB 1.786 34.190 32.500 -0.159 0.000 1.103 242 K HN -0.008 nan 8.250 nan 0.000 0.429 243 T N 1.659 116.280 114.554 0.112 0.000 2.919 243 T HA 0.096 4.250 4.350 -0.326 0.000 0.302 243 T C 1.152 175.883 174.700 0.051 0.000 1.031 243 T CA -0.173 61.983 62.100 0.093 0.000 1.127 243 T CB 0.555 69.495 68.868 0.119 0.000 0.952 243 T HN 0.441 nan 8.240 nan 0.000 0.540 244 R N 2.786 123.296 120.500 0.017 0.000 2.105 244 R HA 0.331 4.475 4.340 -0.326 0.000 0.214 244 R C 0.715 176.996 176.300 -0.031 0.000 1.091 244 R CA 0.638 56.735 56.100 -0.005 0.000 1.007 244 R CB -0.577 29.718 30.300 -0.008 0.000 0.912 244 R HN 0.616 nan 8.270 nan 0.000 0.450 245 A N 1.824 124.613 122.820 -0.052 0.000 2.586 245 A HA 0.337 4.461 4.320 -0.326 0.000 0.320 245 A C -0.306 177.193 177.584 -0.142 0.000 1.281 245 A CA -0.641 51.340 52.037 -0.093 0.000 0.775 245 A CB 0.407 19.352 19.000 -0.092 0.000 1.122 245 A HN 0.089 nan 8.150 nan 0.000 0.470 246 R N 2.227 122.626 120.500 -0.169 0.000 2.486 246 R HA 0.029 4.173 4.340 -0.326 0.000 0.303 246 R C -0.469 175.630 176.300 -0.335 0.000 0.958 246 R CA 0.574 56.524 56.100 -0.250 0.000 1.077 246 R CB 0.318 30.390 30.300 -0.381 0.000 0.921 246 R HN 0.740 nan 8.270 nan 0.000 0.406 247 E N 3.132 123.060 120.200 -0.454 0.000 2.343 247 E HA -0.022 4.132 4.350 -0.326 0.000 0.269 247 E C 0.148 176.383 176.600 -0.609 0.000 1.047 247 E CA -0.684 55.341 56.400 -0.626 0.000 0.874 247 E CB 0.939 30.025 29.700 -1.023 0.000 1.033 247 E HN 0.572 nan 8.360 nan 0.000 0.409 248 D N 1.156 121.283 120.400 -0.455 0.000 2.182 248 D HA -0.188 4.256 4.640 -0.326 0.000 0.201 248 D C 1.668 177.856 176.300 -0.187 0.000 0.986 248 D CA 1.326 55.158 54.000 -0.280 0.000 0.847 248 D CB -0.149 40.551 40.800 -0.166 0.000 0.942 248 D HN 0.564 nan 8.370 nan 0.000 0.467 249 Y N 0.427 120.651 120.300 -0.126 0.000 2.574 249 Y HA 0.018 4.371 4.550 -0.328 0.000 0.294 249 Y C 1.926 177.819 175.900 -0.012 0.000 1.142 249 Y CA 0.992 59.078 58.100 -0.024 0.000 1.314 249 Y CB -1.558 36.909 38.460 0.011 0.000 0.991 249 Y HN -0.071 nan 8.280 nan 0.000 0.555 250 T N -2.535 111.921 114.554 -0.163 0.000 3.129 250 T HA 0.084 4.239 4.350 -0.326 0.000 0.251 250 T C 0.242 174.944 174.700 0.002 0.000 1.117 250 T CA -0.328 61.660 62.100 -0.187 0.000 1.034 250 T CB -0.527 68.060 68.868 -0.469 0.000 0.968 250 T HN 0.442 nan 8.240 nan 0.000 0.526 251 E N 0.704 120.881 120.200 -0.039 0.000 2.529 251 E HA 0.030 4.184 4.350 -0.326 0.000 0.259 251 E C -0.493 176.124 176.600 0.028 0.000 0.966 251 E CA 0.261 56.510 56.400 -0.252 0.000 0.937 251 E CB -0.034 29.391 29.700 -0.457 0.000 0.923 251 E HN 0.668 nan 8.360 nan 0.000 0.468 252 W N 0.226 121.655 121.300 0.214 0.000 2.046 252 W HA -0.245 4.218 4.660 -0.328 0.000 0.263 252 W C 0.481 177.165 176.519 0.275 0.000 1.048 252 W CA -0.218 57.293 57.345 0.278 0.000 0.474 252 W CB -1.314 28.360 29.460 0.357 0.000 2.069 252 W HN 0.401 nan 8.180 nan 0.000 1.264 253 N N 1.467 120.289 118.700 0.204 0.000 2.446 253 N HA 0.209 4.754 4.740 -0.326 0.000 0.265 253 N C 0.568 176.144 175.510 0.110 0.000 0.975 253 N CA -0.234 52.751 53.050 -0.110 0.000 0.928 253 N CB 0.744 38.820 38.487 -0.686 0.000 1.160 253 N HN -0.035 nan 8.380 nan 0.000 0.495 254 N N 1.852 120.622 118.700 0.117 0.000 2.494 254 N HA -0.021 4.523 4.740 -0.326 0.000 0.182 254 N C 0.225 175.743 175.510 0.013 0.000 1.076 254 N CA 0.285 53.438 53.050 0.173 0.000 0.908 254 N CB 0.260 38.825 38.487 0.129 0.000 0.967 254 N HN 0.532 nan 8.380 nan 0.000 0.449 255 A N 0.839 123.641 122.820 -0.031 0.000 3.258 255 A HA 0.155 4.279 4.320 -0.326 0.000 0.275 255 A C 0.502 178.107 177.584 0.036 0.000 1.452 255 A CA -0.683 51.300 52.037 -0.090 0.000 1.120 255 A CB -1.058 17.879 19.000 -0.105 0.000 1.107 255 A HN 0.363 nan 8.150 nan 0.000 0.651 256 Y N -0.825 119.541 120.300 0.110 0.000 2.583 256 Y HA 0.302 4.658 4.550 -0.323 0.000 0.293 256 Y C 0.004 175.956 175.900 0.087 0.000 1.157 256 Y CA -0.514 57.630 58.100 0.074 0.000 1.315 256 Y CB -0.513 37.904 38.460 -0.071 0.000 1.021 256 Y HN 0.462 nan 8.280 nan 0.000 0.536 257 D N -2.089 118.267 120.400 -0.074 0.000 2.579 257 D HA 0.161 4.605 4.640 -0.326 0.000 0.257 257 D C 0.425 176.751 176.300 0.043 0.000 1.176 257 D CA -0.783 53.257 54.000 0.067 0.000 0.914 257 D CB 0.644 41.488 40.800 0.075 0.000 1.431 257 D HN -0.108 nan 8.370 nan 0.000 0.454 258 E N -0.282 119.989 120.200 0.117 0.000 2.208 258 E HA -0.053 4.101 4.350 -0.326 0.000 0.193 258 E C 1.319 177.894 176.600 -0.041 0.000 0.988 258 E CA 0.478 56.971 56.400 0.155 0.000 0.828 258 E CB -0.184 29.687 29.700 0.285 0.000 0.763 258 E HN 0.645 nan 8.360 nan 0.000 0.478 259 W N 2.922 123.897 121.300 -0.542 0.000 2.358 259 W HA -0.114 4.346 4.660 -0.335 0.000 0.303 259 W C 1.691 177.969 176.519 -0.402 0.000 1.208 259 W CA 1.392 58.315 57.345 -0.705 0.000 1.274 259 W CB -0.298 28.565 29.460 -0.996 0.000 1.138 259 W HN -0.011 nan 8.180 nan 0.000 0.515 260 N N -0.816 117.665 118.700 -0.366 0.000 2.309 260 N HA -0.223 4.321 4.740 -0.326 0.000 0.182 260 N C 1.542 176.878 175.510 -0.291 0.000 1.018 260 N CA 1.361 54.109 53.050 -0.504 0.000 0.876 260 N CB -0.850 37.226 38.487 -0.685 0.000 0.972 260 N HN 0.204 nan 8.380 nan 0.000 0.434 261 Y N 2.541 122.653 120.300 -0.314 0.000 2.145 261 Y HA -0.146 4.199 4.550 -0.342 0.000 0.286 261 Y C 2.305 178.016 175.900 -0.315 0.000 1.145 261 Y CA 0.734 58.699 58.100 -0.225 0.000 1.148 261 Y CB -0.677 37.714 38.460 -0.114 0.000 0.981 261 Y HN -0.242 nan 8.280 nan 0.000 0.507 262 V N 0.712 120.279 119.914 -0.578 0.000 2.252 262 V HA -0.370 3.554 4.120 -0.326 0.000 0.249 262 V C 2.347 178.111 176.094 -0.551 0.000 1.056 262 V CA 2.593 64.319 62.300 -0.958 0.000 1.022 262 V CB -0.649 30.618 31.823 -0.926 0.000 0.641 262 V HN 0.310 nan 8.190 nan 0.000 0.445 263 K N 0.152 120.250 120.400 -0.503 0.000 2.147 263 K HA -0.145 3.979 4.320 -0.326 0.000 0.205 263 K C 2.175 178.653 176.600 -0.204 0.000 1.049 263 K CA 1.870 57.921 56.287 -0.393 0.000 0.936 263 K CB -0.393 31.759 32.500 -0.580 0.000 0.722 263 K HN 0.751 nan 8.250 nan 0.000 0.446 264 T N -0.815 113.650 114.554 -0.147 0.000 3.035 264 T HA -0.008 4.146 4.350 -0.326 0.000 0.259 264 T C 1.763 176.548 174.700 0.142 0.000 1.078 264 T CA 0.281 62.386 62.100 0.009 0.000 1.132 264 T CB -0.040 68.851 68.868 0.038 0.000 0.900 264 T HN 0.019 nan 8.240 nan 0.000 0.480 265 L N 1.685 122.956 121.223 0.081 0.000 2.131 265 L HA 0.186 4.331 4.340 -0.326 0.000 0.206 265 L C 2.515 179.534 176.870 0.248 0.000 1.087 265 L CA 1.556 56.504 54.840 0.180 0.000 0.767 265 L CB -1.235 40.846 42.059 0.036 0.000 0.917 265 L HN 0.195 nan 8.230 nan 0.000 0.441 266 T N 1.100 115.751 114.554 0.162 0.000 2.624 266 T HA -0.150 4.005 4.350 -0.326 0.000 0.268 266 T C -0.535 174.242 174.700 0.129 0.000 1.041 266 T CA 2.334 64.546 62.100 0.188 0.000 1.159 266 T CB -1.142 67.794 68.868 0.113 0.000 0.863 266 T HN 0.319 nan 8.240 nan 0.000 0.434 267 P HA -0.064 nan 4.420 nan 0.000 0.218 267 P C 0.840 178.092 177.300 -0.080 0.000 1.148 267 P CA 1.280 64.349 63.100 -0.051 0.000 0.822 267 P CB -0.115 31.492 31.700 -0.155 0.000 0.784 268 H N -1.125 117.986 119.070 0.068 0.000 2.357 268 H HA 0.003 4.363 4.556 -0.326 0.000 0.301 268 H C 1.969 177.351 175.328 0.090 0.000 1.082 268 H CA 0.987 57.076 56.048 0.068 0.000 1.342 268 H CB -0.984 28.817 29.762 0.065 0.000 1.389 268 H HN 0.019 nan 8.280 nan 0.000 0.511 269 L N 0.288 121.658 121.223 0.245 0.000 2.012 269 L HA -0.251 3.893 4.340 -0.326 0.000 0.210 269 L C 2.336 179.320 176.870 0.190 0.000 1.073 269 L CA 1.491 56.477 54.840 0.244 0.000 0.748 269 L CB -0.546 41.681 42.059 0.280 0.000 0.891 269 L HN 0.359 nan 8.230 nan 0.000 0.431 270 Q N -0.118 119.760 119.800 0.130 0.000 2.096 270 Q HA -0.200 3.944 4.340 -0.326 0.000 0.204 270 Q C 2.453 178.492 176.000 0.065 0.000 0.982 270 Q CA 1.656 57.508 55.803 0.081 0.000 0.850 270 Q CB -0.311 28.456 28.738 0.049 0.000 0.901 270 Q HN 0.576 nan 8.270 nan 0.000 0.422 271 A N 0.608 123.461 122.820 0.054 0.000 1.972 271 A HA -0.125 3.999 4.320 -0.326 0.000 0.219 271 A C 2.168 179.789 177.584 0.062 0.000 1.169 271 A CA 1.636 53.697 52.037 0.039 0.000 0.635 271 A CB -0.515 18.494 19.000 0.016 0.000 0.810 271 A HN 0.342 nan 8.150 nan 0.000 0.446 272 V N -4.122 115.849 119.914 0.096 0.000 3.650 272 V HA 0.519 4.443 4.120 -0.326 0.000 0.271 272 V C 1.259 177.423 176.094 0.117 0.000 1.281 272 V CA 0.668 63.029 62.300 0.102 0.000 1.120 272 V CB -0.795 31.095 31.823 0.112 0.000 0.856 272 V HN 1.550 nan 8.190 nan 0.000 0.443 273 G N 0.290 109.159 108.800 0.115 0.000 2.171 273 G HA2 -0.290 3.474 3.960 -0.326 0.000 0.238 273 G HA3 -0.290 3.474 3.960 -0.326 0.000 0.238 273 G C -0.422 174.549 174.900 0.118 0.000 1.039 273 G CA 0.313 45.467 45.100 0.089 0.000 0.759 273 G HN 0.810 nan 8.290 nan 0.000 0.501 274 F N 1.789 121.753 119.950 0.023 0.000 2.443 274 F HA 0.673 4.999 4.527 -0.334 0.000 0.335 274 F C -1.850 173.935 175.800 -0.024 0.000 1.104 274 F CA -2.661 55.344 58.000 0.009 0.000 1.013 274 F CB 1.805 40.835 39.000 0.050 0.000 1.136 274 F HN -0.020 nan 8.300 nan 0.000 0.470 275 P HA 0.092 nan 4.420 nan 0.000 0.267 275 P C -0.994 176.210 177.300 -0.160 0.000 1.205 275 P CA -0.018 62.865 63.100 -0.362 0.000 0.765 275 P CB 0.897 32.308 31.700 -0.481 0.000 0.828 276 A N 3.885 126.685 122.820 -0.033 0.000 3.293 276 A HA 0.185 4.309 4.320 -0.326 0.000 0.282 276 A C 0.208 177.834 177.584 0.070 0.000 1.394 276 A CA -0.237 51.823 52.037 0.038 0.000 1.118 276 A CB -0.369 18.731 19.000 0.166 0.000 1.133 276 A HN 0.391 nan 8.150 nan 0.000 0.627 277 Q N -0.110 119.651 119.800 -0.063 0.000 2.342 277 Q HA 0.671 4.815 4.340 -0.326 0.000 0.267 277 Q C -1.436 174.576 176.000 0.021 0.000 1.038 277 Q CA -0.079 55.784 55.803 0.100 0.000 0.832 277 Q CB 2.091 30.893 28.738 0.106 0.000 1.323 277 Q HN 0.495 nan 8.270 nan 0.000 0.448 278 F N 1.541 121.574 119.950 0.139 0.000 2.563 278 F HA 0.565 4.886 4.527 -0.344 0.000 0.316 278 F C 0.329 176.100 175.800 -0.048 0.000 1.076 278 F CA -1.163 56.881 58.000 0.073 0.000 0.921 278 F CB 1.680 40.689 39.000 0.016 0.000 1.209 278 F HN 0.374 nan 8.300 nan 0.000 0.462 279 I N 0.163 120.694 120.570 -0.066 0.000 2.562 279 I HA 0.862 4.836 4.170 -0.326 0.000 0.301 279 I C -1.422 174.658 176.117 -0.061 0.000 1.003 279 I CA -1.120 60.039 61.300 -0.236 0.000 1.127 279 I CB 1.948 39.586 38.000 -0.604 0.000 1.304 279 I HN 0.232 nan 8.210 nan 0.000 0.446 280 V N 3.315 123.207 119.914 -0.037 0.000 2.482 280 V HA 0.262 4.186 4.120 -0.326 0.000 0.295 280 V C -0.569 175.556 176.094 0.051 0.000 1.026 280 V CA -0.408 61.933 62.300 0.068 0.000 0.856 280 V CB 1.404 33.332 31.823 0.175 0.000 1.001 280 V HN 0.765 nan 8.190 nan 0.000 0.424 281 D N 3.829 124.261 120.400 0.052 0.000 2.417 281 D HA 0.183 4.627 4.640 -0.326 0.000 0.250 281 D C 0.404 176.766 176.300 0.103 0.000 1.166 281 D CA 0.357 54.397 54.000 0.067 0.000 0.881 281 D CB 1.258 42.065 40.800 0.011 0.000 1.164 281 D HN 0.499 nan 8.370 nan 0.000 0.467 282 Q N 2.358 122.245 119.800 0.144 0.000 2.086 282 Q HA 0.180 4.324 4.340 -0.326 0.000 0.220 282 Q C 1.469 177.381 176.000 -0.147 0.000 0.792 282 Q CA -0.142 55.722 55.803 0.103 0.000 1.062 282 Q CB 1.257 30.115 28.738 0.200 0.000 1.198 282 Q HN 0.654 nan 8.270 nan 0.000 0.466 283 G N 1.040 109.554 108.800 -0.476 0.000 2.470 283 G HA2 -0.208 3.556 3.960 -0.326 0.000 0.220 283 G HA3 -0.208 3.556 3.960 -0.326 0.000 0.220 283 G C 1.210 175.748 174.900 -0.603 0.000 1.121 283 G CA 0.323 44.712 45.100 -1.184 0.000 0.766 283 G HN 0.140 nan 8.290 nan 0.000 0.553 284 R N -0.161 120.149 120.500 -0.317 0.000 2.690 284 R HA 0.264 4.408 4.340 -0.326 0.000 0.419 284 R C 0.522 176.818 176.300 -0.006 0.000 1.090 284 R CA -0.071 55.916 56.100 -0.189 0.000 1.064 284 R CB 0.805 30.963 30.300 -0.236 0.000 1.391 284 R HN 0.124 nan 8.270 nan 0.000 0.586 285 S N -0.269 115.433 115.700 0.004 0.000 2.554 285 S HA 0.072 4.346 4.470 -0.326 0.000 0.226 285 S C 1.569 176.230 174.600 0.102 0.000 0.980 285 S CA 0.006 58.267 58.200 0.102 0.000 0.939 285 S CB 1.109 64.382 63.200 0.123 0.000 0.832 285 S HN 0.570 nan 8.310 nan 0.000 0.486 286 G N 1.602 110.444 108.800 0.070 0.000 2.443 286 G HA2 -0.076 3.688 3.960 -0.326 0.000 0.219 286 G HA3 -0.076 3.688 3.960 -0.326 0.000 0.219 286 G C 0.624 175.554 174.900 0.050 0.000 1.131 286 G CA 0.146 45.291 45.100 0.075 0.000 0.775 286 G HN 0.346 nan 8.290 nan 0.000 0.547 287 R N 0.622 121.140 120.500 0.031 0.000 2.437 287 R HA 0.429 4.573 4.340 -0.326 0.000 0.310 287 R C -0.593 175.719 176.300 0.020 0.000 0.955 287 R CA -0.419 55.685 56.100 0.007 0.000 0.851 287 R CB 1.199 31.479 30.300 -0.033 0.000 1.161 287 R HN 0.219 nan 8.270 nan 0.000 0.446 288 E N 1.327 121.532 120.200 0.008 0.000 2.302 288 E HA 0.316 4.470 4.350 -0.326 0.000 0.255 288 E C 0.185 176.767 176.600 -0.030 0.000 1.099 288 E CA -0.357 56.043 56.400 0.000 0.000 0.929 288 E CB 0.986 30.678 29.700 -0.014 0.000 1.203 288 E HN 0.834 nan 8.360 nan 0.000 0.459 289 G N 1.057 109.829 108.800 -0.046 0.000 2.249 289 G HA2 -0.257 3.507 3.960 -0.326 0.000 0.273 289 G HA3 -0.257 3.507 3.960 -0.326 0.000 0.273 289 G C 0.551 175.429 174.900 -0.038 0.000 1.036 289 G CA 0.909 45.976 45.100 -0.056 0.000 0.824 289 G HN 0.557 nan 8.290 nan 0.000 0.504 290 I N -3.881 116.673 120.570 -0.028 0.000 3.941 290 I HA 0.496 4.470 4.170 -0.326 0.000 0.321 290 I C 0.959 177.043 176.117 -0.056 0.000 1.284 290 I CA -0.279 60.984 61.300 -0.061 0.000 1.226 290 I CB 0.215 38.155 38.000 -0.101 0.000 1.045 290 I HN 0.080 nan 8.210 nan 0.000 0.420 291 R N 0.949 121.459 120.500 0.017 0.000 2.803 291 R HA 0.419 4.563 4.340 -0.326 0.000 0.276 291 R C 0.765 177.145 176.300 0.134 0.000 0.978 291 R CA 0.163 56.285 56.100 0.036 0.000 0.939 291 R CB 1.800 32.113 30.300 0.021 0.000 1.179 291 R HN 0.164 nan 8.270 nan 0.000 0.472 292 T N -2.492 112.107 114.554 0.076 0.000 3.037 292 T HA 0.168 4.322 4.350 -0.326 0.000 0.251 292 T C 0.225 175.017 174.700 0.153 0.000 1.079 292 T CA 0.209 62.380 62.100 0.119 0.000 1.067 292 T CB 0.277 69.176 68.868 0.051 0.000 0.948 292 T HN 0.517 nan 8.240 nan 0.000 0.496 293 E N -0.558 119.639 120.200 -0.004 0.000 2.314 293 E HA 0.238 4.393 4.350 -0.326 0.000 0.272 293 E C -0.659 175.702 176.600 -0.398 0.000 0.884 293 E CA -0.996 55.336 56.400 -0.112 0.000 0.753 293 E CB 1.393 31.088 29.700 -0.010 0.000 1.213 293 E HN 0.014 nan 8.360 nan 0.000 0.432 294 W N 2.570 123.382 121.300 -0.813 0.000 2.374 294 W HA -0.003 4.460 4.660 -0.329 0.000 0.288 294 W C 1.534 177.933 176.519 -0.201 0.000 1.218 294 W CA 1.809 58.699 57.345 -0.760 0.000 1.245 294 W CB -0.213 29.044 29.460 -0.339 0.000 1.126 294 W HN 0.766 nan 8.180 nan 0.000 0.545 295 G N -0.042 108.840 108.800 0.137 0.000 2.848 295 G HA2 -0.079 3.685 3.960 -0.326 0.000 0.208 295 G HA3 -0.079 3.685 3.960 -0.326 0.000 0.208 295 G C 0.491 175.506 174.900 0.191 0.000 1.152 295 G CA -0.311 44.875 45.100 0.144 0.000 0.789 295 G HN 0.190 nan 8.290 nan 0.000 0.531 296 Q N 0.248 120.096 119.800 0.080 0.000 2.296 296 Q HA 0.221 4.366 4.340 -0.326 0.000 0.262 296 Q C 0.639 176.686 176.000 0.079 0.000 0.981 296 Q CA -0.291 55.501 55.803 -0.019 0.000 0.905 296 Q CB 0.608 29.286 28.738 -0.100 0.000 1.186 296 Q HN 0.746 nan 8.270 nan 0.000 0.399 297 W N 0.990 122.300 121.300 0.017 0.000 2.520 297 W HA 0.249 4.716 4.660 -0.321 0.000 0.272 297 W C -0.265 176.360 176.519 0.177 0.000 0.984 297 W CA -0.420 57.011 57.345 0.143 0.000 1.314 297 W CB -0.188 29.333 29.460 0.101 0.000 0.945 297 W HN 0.463 nan 8.180 nan 0.000 0.596 298 c N 5.767 124.007 118.600 -0.600 0.000 2.281 298 c HA 0.324 4.698 4.570 -0.326 0.000 0.336 298 c C 0.880 174.851 174.090 -0.198 0.000 1.217 298 c CA -0.188 55.808 56.329 -0.556 0.000 1.730 298 c CB -1.501 40.318 42.510 -1.153 0.000 2.338 298 c HN 0.331 nan 8.230 nan 0.000 0.521 299 N N 4.708 123.390 118.700 -0.031 0.000 2.705 299 N HA -0.152 4.392 4.740 -0.326 0.000 0.255 299 N C -0.279 175.354 175.510 0.203 0.000 1.008 299 N CA 0.741 53.759 53.050 -0.054 0.000 0.742 299 N CB -0.692 37.785 38.487 -0.016 0.000 0.906 299 N HN 0.662 nan 8.380 nan 0.000 0.541 300 I N 0.525 121.172 120.570 0.128 0.000 2.587 300 I HA -0.009 3.965 4.170 -0.326 0.000 0.284 300 I C 1.637 177.809 176.117 0.093 0.000 1.134 300 I CA 0.170 61.410 61.300 -0.099 0.000 1.410 300 I CB 0.055 37.650 38.000 -0.675 0.000 1.392 300 I HN 0.112 nan 8.210 nan 0.000 0.545 301 R N 6.136 126.655 120.500 0.031 0.000 2.623 301 R HA -0.000 4.144 4.340 -0.326 0.000 0.271 301 R C 0.531 176.722 176.300 -0.181 0.000 1.043 301 R CA 0.471 56.536 56.100 -0.057 0.000 1.083 301 R CB 0.046 30.257 30.300 -0.148 0.000 0.974 301 R HN 0.786 nan 8.270 nan 0.000 0.436 302 N N 0.255 118.782 118.700 -0.288 0.000 2.878 302 N HA -0.241 4.304 4.740 -0.326 0.000 0.247 302 N C -0.729 174.620 175.510 -0.269 0.000 1.021 302 N CA 0.432 53.317 53.050 -0.275 0.000 0.873 302 N CB -0.960 37.416 38.487 -0.185 0.000 1.128 302 N HN 0.738 nan 8.380 nan 0.000 0.571 303 A N 0.655 123.287 122.820 -0.314 0.000 2.561 303 A HA 0.493 4.617 4.320 -0.326 0.000 0.234 303 A C 1.049 178.444 177.584 -0.314 0.000 1.055 303 A CA 0.953 52.871 52.037 -0.198 0.000 0.756 303 A CB 0.271 19.295 19.000 0.041 0.000 0.986 303 A HN 0.387 nan 8.150 nan 0.000 0.505 304 G N 0.224 108.914 108.800 -0.182 0.000 2.448 304 G HA2 0.559 4.323 3.960 -0.326 0.000 0.324 304 G HA3 0.559 4.323 3.960 -0.326 0.000 0.324 304 G C -0.536 174.262 174.900 -0.170 0.000 1.203 304 G CA -0.839 44.147 45.100 -0.190 0.000 0.954 304 G HN 0.552 nan 8.290 nan 0.000 0.480 305 F N 0.867 120.759 119.950 -0.096 0.000 2.607 305 F HA 0.301 4.624 4.527 -0.339 0.000 0.374 305 F C 1.576 177.363 175.800 -0.021 0.000 1.104 305 F CA 0.740 58.640 58.000 -0.167 0.000 1.296 305 F CB 0.921 39.904 39.000 -0.029 0.000 1.085 305 F HN 0.549 nan 8.300 nan 0.000 0.584 306 G N 3.192 112.093 108.800 0.168 0.000 2.606 306 G HA2 0.460 4.224 3.960 -0.326 0.000 0.262 306 G HA3 0.460 4.224 3.960 -0.326 0.000 0.262 306 G C -0.357 174.776 174.900 0.388 0.000 1.394 306 G CA -1.072 44.164 45.100 0.227 0.000 1.044 306 G HN 0.563 nan 8.290 nan 0.000 0.553 307 I N 0.662 121.400 120.570 0.280 0.000 2.906 307 I HA -0.038 3.936 4.170 -0.326 0.000 0.302 307 I C 0.819 177.126 176.117 0.317 0.000 1.220 307 I CA 0.004 61.431 61.300 0.213 0.000 1.441 307 I CB 0.302 38.345 38.000 0.071 0.000 1.336 307 I HN 0.203 nan 8.210 nan 0.000 0.565 308 R N 7.611 128.183 120.500 0.119 0.000 2.641 308 R HA 0.232 4.376 4.340 -0.326 0.000 0.269 308 R C -2.300 173.844 176.300 -0.261 0.000 1.074 308 R CA -1.516 54.471 56.100 -0.188 0.000 1.133 308 R CB -0.153 29.981 30.300 -0.276 0.000 1.029 308 R HN 0.269 nan 8.270 nan 0.000 0.488 309 P HA -0.046 nan 4.420 nan 0.000 0.260 309 P C -0.733 176.454 177.300 -0.190 0.000 1.172 309 P CA 0.712 63.634 63.100 -0.297 0.000 0.760 309 P CB 0.646 32.143 31.700 -0.338 0.000 0.773 310 T N 0.750 115.217 114.554 -0.146 0.000 2.886 310 T HA 0.405 4.559 4.350 -0.326 0.000 0.330 310 T C 0.477 175.115 174.700 -0.103 0.000 1.488 310 T CA -0.219 61.816 62.100 -0.109 0.000 1.054 310 T CB 0.710 69.514 68.868 -0.106 0.000 1.348 310 T HN 0.350 nan 8.240 nan 0.000 0.489 311 T N -0.555 113.966 114.554 -0.054 0.000 3.054 311 T HA 0.262 4.416 4.350 -0.326 0.000 0.255 311 T C 0.340 175.027 174.700 -0.021 0.000 1.035 311 T CA -0.156 61.925 62.100 -0.032 0.000 0.941 311 T CB -0.009 68.871 68.868 0.022 0.000 1.026 311 T HN 0.516 nan 8.240 nan 0.000 0.533 312 D N 2.333 122.713 120.400 -0.034 0.000 2.389 312 D HA 0.022 4.466 4.640 -0.326 0.000 0.263 312 D C 1.166 177.457 176.300 -0.014 0.000 1.255 312 D CA 0.105 54.091 54.000 -0.022 0.000 0.914 312 D CB 0.887 41.669 40.800 -0.031 0.000 1.116 312 D HN 0.120 nan 8.370 nan 0.000 0.502 313 Q N 3.075 122.880 119.800 0.008 0.000 2.364 313 Q HA -0.083 4.061 4.340 -0.326 0.000 0.207 313 Q C 1.664 177.677 176.000 0.021 0.000 0.970 313 Q CA 0.783 56.604 55.803 0.029 0.000 0.888 313 Q CB -0.065 28.699 28.738 0.044 0.000 0.951 313 Q HN 0.676 nan 8.270 nan 0.000 0.469 314 A N 0.186 123.008 122.820 0.003 0.000 2.070 314 A HA -0.117 4.007 4.320 -0.326 0.000 0.220 314 A C 1.939 179.509 177.584 -0.023 0.000 1.159 314 A CA 0.967 53.000 52.037 -0.007 0.000 0.656 314 A CB -0.231 18.763 19.000 -0.010 0.000 0.800 314 A HN 0.314 nan 8.150 nan 0.000 0.453 315 I N -1.891 118.661 120.570 -0.029 0.000 2.947 315 I HA -0.039 3.935 4.170 -0.326 0.000 0.263 315 I C 2.141 178.239 176.117 -0.031 0.000 1.130 315 I CA 0.361 61.631 61.300 -0.049 0.000 1.448 315 I CB -0.101 37.854 38.000 -0.074 0.000 1.222 315 I HN 0.066 nan 8.210 nan 0.000 0.453 316 V N 0.179 120.080 119.914 -0.022 0.000 2.358 316 V HA -0.256 3.668 4.120 -0.326 0.000 0.246 316 V C 0.879 177.121 176.094 0.247 0.000 1.047 316 V CA 1.723 64.057 62.300 0.057 0.000 1.035 316 V CB -0.663 31.170 31.823 0.017 0.000 0.658 316 V HN 0.630 nan 8.190 nan 0.000 0.452 317 D N 0.220 120.712 120.400 0.153 0.000 2.708 317 D HA -0.183 4.261 4.640 -0.326 0.000 0.236 317 D C -0.098 176.450 176.300 0.412 0.000 1.146 317 D CA 1.040 55.155 54.000 0.192 0.000 0.662 317 D CB -1.074 39.731 40.800 0.008 0.000 1.059 317 D HN 0.565 nan 8.370 nan 0.000 0.428 318 S N -1.724 114.161 115.700 0.309 0.000 2.582 318 S HA 0.634 4.908 4.470 -0.326 0.000 0.287 318 S C 0.788 175.490 174.600 0.170 0.000 1.146 318 S CA 0.083 58.439 58.200 0.261 0.000 0.941 318 S CB 0.882 64.253 63.200 0.286 0.000 1.115 318 S HN 0.523 nan 8.310 nan 0.000 0.458 319 A N 4.192 127.087 122.820 0.126 0.000 2.070 319 A HA -0.034 4.090 4.320 -0.326 0.000 0.220 319 A C 1.369 179.027 177.584 0.123 0.000 1.159 319 A CA 1.846 53.947 52.037 0.106 0.000 0.656 319 A CB -0.782 18.267 19.000 0.081 0.000 0.800 319 A HN 0.861 nan 8.150 nan 0.000 0.453 320 N N -1.025 117.757 118.700 0.137 0.000 2.461 320 N HA 0.144 4.688 4.740 -0.326 0.000 0.188 320 N C -0.544 175.137 175.510 0.284 0.000 1.134 320 N CA 0.259 53.432 53.050 0.205 0.000 0.878 320 N CB 0.520 39.128 38.487 0.202 0.000 0.972 320 N HN 0.222 nan 8.380 nan 0.000 0.456 321 V N 1.080 121.122 119.914 0.214 0.000 2.357 321 V HA 0.122 4.046 4.120 -0.326 0.000 0.284 321 V C 0.157 176.337 176.094 0.143 0.000 1.018 321 V CA -0.542 61.886 62.300 0.213 0.000 0.841 321 V CB 1.615 33.570 31.823 0.221 0.000 0.991 321 V HN 0.040 nan 8.190 nan 0.000 0.437 322 D N 3.342 123.820 120.400 0.131 0.000 2.097 322 D HA 0.177 4.621 4.640 -0.326 0.000 0.197 322 D C 0.725 176.987 176.300 -0.063 0.000 0.984 322 D CA 1.696 55.747 54.000 0.084 0.000 0.826 322 D CB 0.358 41.266 40.800 0.179 0.000 0.973 322 D HN 0.727 nan 8.370 nan 0.000 0.460 323 A N -0.675 122.025 122.820 -0.200 0.000 2.594 323 A HA 0.517 4.641 4.320 -0.326 0.000 0.296 323 A C -1.213 176.202 177.584 -0.282 0.000 1.056 323 A CA -0.680 51.157 52.037 -0.334 0.000 0.693 323 A CB 0.691 19.221 19.000 -0.783 0.000 1.278 323 A HN 0.008 nan 8.150 nan 0.000 0.408 324 I N 1.822 122.246 120.570 -0.242 0.000 2.428 324 I HA 0.490 4.464 4.170 -0.326 0.000 0.289 324 I C 0.203 176.247 176.117 -0.121 0.000 1.019 324 I CA -0.317 60.874 61.300 -0.181 0.000 1.351 324 I CB 1.418 39.284 38.000 -0.223 0.000 1.412 324 I HN 0.655 nan 8.210 nan 0.000 0.513 325 V N 2.420 122.340 119.914 0.010 0.000 3.167 325 V HA 0.573 4.497 4.120 -0.326 0.000 0.310 325 V C -1.818 174.532 176.094 0.427 0.000 1.207 325 V CA -0.788 61.595 62.300 0.139 0.000 1.059 325 V CB 2.249 34.183 31.823 0.186 0.000 1.079 325 V HN 0.628 nan 8.190 nan 0.000 0.446 326 W N 1.360 122.744 121.300 0.139 0.000 2.338 326 W HA 0.766 5.214 4.660 -0.353 0.000 0.315 326 W C 0.392 177.038 176.519 0.213 0.000 1.005 326 W CA -1.170 56.255 57.345 0.134 0.000 1.380 326 W CB 0.982 30.511 29.460 0.115 0.000 1.235 326 W HN 0.493 nan 8.180 nan 0.000 0.409 327 V N 1.815 121.877 119.914 0.248 0.000 2.391 327 V HA -0.039 3.886 4.120 -0.326 0.000 0.237 327 V C 0.952 177.304 176.094 0.431 0.000 1.046 327 V CA 0.701 63.051 62.300 0.083 0.000 1.053 327 V CB -0.644 30.954 31.823 -0.374 0.000 0.704 327 V HN 0.143 nan 8.190 nan 0.000 0.475 328 K N 3.131 123.721 120.400 0.317 0.000 2.412 328 K HA 0.140 4.264 4.320 -0.326 0.000 0.284 328 K C -2.776 173.872 176.600 0.081 0.000 1.046 328 K CA -1.706 54.698 56.287 0.195 0.000 0.999 328 K CB 0.517 33.014 32.500 -0.005 0.000 0.941 328 K HN 0.185 nan 8.250 nan 0.000 0.474 329 P HA 0.169 nan 4.420 nan 0.000 0.280 329 P C -0.414 176.950 177.300 0.105 0.000 1.300 329 P CA -0.433 62.628 63.100 -0.066 0.000 0.785 329 P CB 1.319 32.869 31.700 -0.250 0.000 0.874 330 G N 2.448 111.370 108.800 0.205 0.000 2.305 330 G HA2 0.331 4.095 3.960 -0.326 0.000 0.243 330 G HA3 0.331 4.095 3.960 -0.326 0.000 0.243 330 G C 1.035 176.087 174.900 0.253 0.000 1.288 330 G CA 0.404 45.622 45.100 0.197 0.000 0.901 330 G HN 0.792 nan 8.290 nan 0.000 0.516 331 G N 1.670 110.448 108.800 -0.036 0.000 2.307 331 G HA2 -0.217 3.547 3.960 -0.326 0.000 0.210 331 G HA3 -0.217 3.547 3.960 -0.326 0.000 0.210 331 G C 0.286 174.959 174.900 -0.379 0.000 1.005 331 G CA 0.101 44.904 45.100 -0.495 0.000 0.634 331 G HN 0.743 nan 8.290 nan 0.000 0.496 332 E N 1.854 122.050 120.200 -0.007 0.000 2.217 332 E HA 0.448 4.602 4.350 -0.326 0.000 0.279 332 E C 0.427 176.971 176.600 -0.093 0.000 1.068 332 E CA 0.208 56.640 56.400 0.052 0.000 0.882 332 E CB 1.256 31.018 29.700 0.103 0.000 1.039 332 E HN 0.230 nan 8.360 nan 0.000 0.418 333 S N 2.583 118.236 115.700 -0.077 0.000 2.563 333 S HA -0.064 4.210 4.470 -0.326 0.000 0.284 333 S C 0.634 175.173 174.600 -0.103 0.000 1.331 333 S CA -0.424 57.707 58.200 -0.115 0.000 1.047 333 S CB 0.442 63.560 63.200 -0.138 0.000 0.859 333 S HN 0.403 nan 8.310 nan 0.000 0.514 334 D N 2.292 122.636 120.400 -0.094 0.000 2.347 334 D HA 0.242 4.686 4.640 -0.326 0.000 0.213 334 D C 0.834 177.182 176.300 0.081 0.000 0.985 334 D CA 1.012 55.034 54.000 0.036 0.000 0.879 334 D CB 0.067 40.949 40.800 0.136 0.000 0.919 334 D HN 0.737 nan 8.370 nan 0.000 0.526 335 G N -0.651 108.136 108.800 -0.022 0.000 2.358 335 G HA2 0.118 3.882 3.960 -0.326 0.000 0.303 335 G HA3 0.118 3.882 3.960 -0.326 0.000 0.303 335 G C -0.880 173.972 174.900 -0.079 0.000 1.537 335 G CA -0.738 44.349 45.100 -0.021 0.000 0.928 335 G HN -0.079 nan 8.290 nan 0.000 0.656 336 T N -0.873 113.658 114.554 -0.038 0.000 2.913 336 T HA 0.478 4.632 4.350 -0.326 0.000 0.297 336 T C 1.793 176.530 174.700 0.061 0.000 1.029 336 T CA 0.831 62.913 62.100 -0.029 0.000 1.104 336 T CB 0.762 69.640 68.868 0.016 0.000 0.964 336 T HN 1.669 nan 8.240 nan 0.000 0.532 337 S N 2.219 117.937 115.700 0.030 0.000 2.548 337 S HA 0.091 4.365 4.470 -0.326 0.000 0.215 337 S C 0.507 175.180 174.600 0.120 0.000 0.976 337 S CA -0.335 57.941 58.200 0.125 0.000 0.908 337 S CB 0.018 63.232 63.200 0.024 0.000 0.781 337 S HN 0.755 nan 8.310 nan 0.000 0.519 338 D N 2.148 122.571 120.400 0.038 0.000 2.346 338 D HA 0.159 4.604 4.640 -0.326 0.000 0.260 338 D C 1.251 177.318 176.300 -0.389 0.000 1.252 338 D CA -0.088 53.840 54.000 -0.121 0.000 0.895 338 D CB 1.267 42.020 40.800 -0.078 0.000 1.097 338 D HN -0.003 nan 8.370 nan 0.000 0.489 339 V N 4.362 123.823 119.914 -0.754 0.000 2.546 339 V HA -0.265 3.659 4.120 -0.326 0.000 0.254 339 V C 2.034 177.730 176.094 -0.663 0.000 1.076 339 V CA 1.692 63.202 62.300 -1.317 0.000 1.087 339 V CB -0.647 30.717 31.823 -0.764 0.000 0.674 339 V HN 0.541 nan 8.190 nan 0.000 0.470 340 N N -0.129 118.373 118.700 -0.329 0.000 2.398 340 N HA 0.157 4.701 4.740 -0.326 0.000 0.188 340 N C 0.589 176.059 175.510 -0.067 0.000 1.122 340 N CA 0.556 53.512 53.050 -0.156 0.000 0.866 340 N CB -0.030 38.390 38.487 -0.113 0.000 0.970 340 N HN 0.503 nan 8.380 nan 0.000 0.462 341 A N -0.340 122.458 122.820 -0.037 0.000 2.462 341 A HA 0.164 4.288 4.320 -0.326 0.000 0.243 341 A C 1.535 179.167 177.584 0.081 0.000 1.076 341 A CA -0.340 51.719 52.037 0.037 0.000 0.773 341 A CB 0.415 19.460 19.000 0.075 0.000 1.010 341 A HN 0.087 nan 8.150 nan 0.000 0.493 342 V N 2.776 122.723 119.914 0.056 0.000 2.392 342 V HA -0.193 3.731 4.120 -0.326 0.000 0.249 342 V C 2.036 178.179 176.094 0.083 0.000 1.059 342 V CA 1.988 64.323 62.300 0.059 0.000 1.051 342 V CB -0.683 31.162 31.823 0.036 0.000 0.658 342 V HN 0.818 nan 8.190 nan 0.000 0.455 343 R N -0.746 119.806 120.500 0.088 0.000 2.426 343 R HA 0.182 4.326 4.340 -0.326 0.000 0.263 343 R C 0.298 176.666 176.300 0.113 0.000 0.961 343 R CA -0.439 55.710 56.100 0.083 0.000 1.086 343 R CB -0.380 29.954 30.300 0.056 0.000 1.186 343 R HN 0.458 nan 8.270 nan 0.000 0.537 344 F N 2.683 122.634 119.950 0.002 0.000 2.623 344 F HA -0.079 4.254 4.527 -0.323 0.000 0.383 344 F C 0.244 176.053 175.800 0.015 0.000 1.077 344 F CA -0.068 57.930 58.000 -0.004 0.000 1.268 344 F CB 0.311 39.303 39.000 -0.013 0.000 1.053 344 F HN -0.073 nan 8.300 nan 0.000 0.571 345 D N 5.472 125.407 120.400 -0.775 0.000 2.408 345 D HA 0.097 4.542 4.640 -0.326 0.000 0.243 345 D C 0.767 176.401 176.300 -1.111 0.000 1.075 345 D CA -0.292 53.294 54.000 -0.691 0.000 0.832 345 D CB 1.213 41.891 40.800 -0.203 0.000 1.162 345 D HN 0.783 nan 8.370 nan 0.000 0.515 346 E N 2.969 122.611 120.200 -0.929 0.000 2.267 346 E HA -0.213 3.941 4.350 -0.326 0.000 0.197 346 E C 0.651 177.061 176.600 -0.316 0.000 0.998 346 E CA 0.717 56.781 56.400 -0.561 0.000 0.830 346 E CB -0.052 29.547 29.700 -0.168 0.000 0.751 346 E HN 0.341 nan 8.360 nan 0.000 0.491 347 N N 0.522 119.028 118.700 -0.323 0.000 2.272 347 N HA -0.116 4.428 4.740 -0.326 0.000 0.185 347 N C 1.221 176.424 175.510 -0.510 0.000 1.014 347 N CA 1.401 54.210 53.050 -0.401 0.000 0.870 347 N CB -0.261 37.926 38.487 -0.500 0.000 0.975 347 N HN 0.348 nan 8.380 nan 0.000 0.433 348 c N 0.304 118.634 118.600 -0.449 0.000 2.576 348 c HA 0.171 4.545 4.570 -0.326 0.000 0.267 348 c C 1.628 175.645 174.090 -0.121 0.000 1.364 348 c CA -0.212 55.924 56.329 -0.321 0.000 1.723 348 c CB -0.961 41.395 42.510 -0.257 0.000 1.778 348 c HN 0.299 nan 8.230 nan 0.000 0.572 349 R N 0.918 121.374 120.500 -0.073 0.000 2.652 349 R HA 0.099 4.243 4.340 -0.326 0.000 0.372 349 R C 0.745 177.024 176.300 -0.033 0.000 1.104 349 R CA -0.067 56.043 56.100 0.016 0.000 1.072 349 R CB 0.321 30.707 30.300 0.144 0.000 1.367 349 R HN 0.517 nan 8.270 nan 0.000 0.577 350 S N 0.605 116.241 115.700 -0.106 0.000 2.569 350 S HA 0.094 4.368 4.470 -0.326 0.000 0.274 350 S C -1.492 173.070 174.600 -0.063 0.000 1.353 350 S CA -0.969 57.171 58.200 -0.099 0.000 1.023 350 S CB 0.806 63.911 63.200 -0.160 0.000 0.876 350 S HN -0.080 nan 8.310 nan 0.000 0.540 351 P HA 0.049 nan 4.420 nan 0.000 0.223 351 P C 0.842 178.114 177.300 -0.046 0.000 1.144 351 P CA 1.408 64.487 63.100 -0.036 0.000 0.783 351 P CB -0.159 31.525 31.700 -0.027 0.000 0.771 352 A N -1.748 121.033 122.820 -0.066 0.000 2.308 352 A HA 0.212 4.336 4.320 -0.326 0.000 0.217 352 A C 1.037 178.577 177.584 -0.073 0.000 1.216 352 A CA 0.175 52.165 52.037 -0.078 0.000 0.864 352 A CB -0.315 18.626 19.000 -0.098 0.000 0.902 352 A HN 0.075 nan 8.150 nan 0.000 0.499 353 S N -0.103 115.563 115.700 -0.057 0.000 2.584 353 S HA 0.257 4.532 4.470 -0.326 0.000 0.273 353 S C -0.187 174.474 174.600 0.101 0.000 1.311 353 S CA -0.338 57.858 58.200 -0.006 0.000 1.034 353 S CB 0.395 63.559 63.200 -0.060 0.000 0.939 353 S HN 0.587 nan 8.310 nan 0.000 0.513 354 H N 1.577 120.708 119.070 0.102 0.000 2.864 354 H HA 0.486 4.846 4.556 -0.327 0.000 0.281 354 H C -0.976 174.494 175.328 0.237 0.000 1.093 354 H CA -0.450 55.709 56.048 0.186 0.000 1.453 354 H CB 0.226 30.162 29.762 0.289 0.000 1.462 354 H HN 0.223 nan 8.280 nan 0.000 0.480 355 V N 7.406 127.565 119.914 0.409 0.000 2.735 355 V HA 0.283 4.207 4.120 -0.326 0.000 0.310 355 V C -1.830 174.406 176.094 0.236 0.000 1.061 355 V CA -1.549 60.886 62.300 0.225 0.000 0.913 355 V CB 1.832 33.717 31.823 0.103 0.000 1.005 355 V HN 0.850 nan 8.190 nan 0.000 0.428 356 P HA 0.591 nan 4.420 nan 0.000 0.275 356 P C -0.992 176.173 177.300 -0.225 0.000 1.228 356 P CA -0.214 62.872 63.100 -0.024 0.000 0.786 356 P CB 1.428 33.098 31.700 -0.049 0.000 0.927 357 A N 3.651 126.246 122.820 -0.375 0.000 2.386 357 A HA 0.756 4.880 4.320 -0.326 0.000 0.311 357 A C -2.600 174.642 177.584 -0.570 0.000 1.068 357 A CA -1.698 49.819 52.037 -0.868 0.000 0.743 357 A CB 1.399 20.062 19.000 -0.563 0.000 1.258 357 A HN 0.413 nan 8.150 nan 0.000 0.429 358 P HA 0.241 nan 4.420 nan 0.000 0.282 358 P C -0.558 176.617 177.300 -0.208 0.000 1.287 358 P CA -0.357 62.549 63.100 -0.323 0.000 0.792 358 P CB 0.484 32.020 31.700 -0.274 0.000 1.163 359 E N -0.535 119.601 120.200 -0.107 0.000 2.467 359 E HA 0.108 4.262 4.350 -0.326 0.000 0.264 359 E C 0.293 176.864 176.600 -0.048 0.000 1.020 359 E CA 0.291 56.660 56.400 -0.052 0.000 0.945 359 E CB 0.016 29.705 29.700 -0.018 0.000 0.942 359 E HN 0.490 nan 8.360 nan 0.000 0.449 360 A N 1.475 124.281 122.820 -0.022 0.000 2.584 360 A HA 0.276 4.401 4.320 -0.326 0.000 0.239 360 A C 1.427 179.007 177.584 -0.006 0.000 1.043 360 A CA 1.005 53.035 52.037 -0.013 0.000 0.756 360 A CB -0.470 18.540 19.000 0.017 0.000 0.963 360 A HN 0.821 nan 8.150 nan 0.000 0.511 361 G N 1.236 110.028 108.800 -0.013 0.000 2.284 361 G HA2 -0.210 3.554 3.960 -0.326 0.000 0.247 361 G HA3 -0.210 3.554 3.960 -0.326 0.000 0.247 361 G C 0.216 175.165 174.900 0.082 0.000 1.012 361 G CA 0.449 45.561 45.100 0.021 0.000 0.618 361 G HN 0.848 nan 8.290 nan 0.000 0.521 362 E N -0.169 120.067 120.200 0.059 0.000 2.374 362 E HA 0.188 4.342 4.350 -0.326 0.000 0.260 362 E C 0.170 176.876 176.600 0.177 0.000 1.101 362 E CA -0.755 55.710 56.400 0.108 0.000 0.907 362 E CB 0.478 30.203 29.700 0.042 0.000 1.014 362 E HN 0.375 nan 8.360 nan 0.000 0.427 363 W N 3.460 124.778 121.300 0.031 0.000 2.303 363 W HA 0.051 4.511 4.660 -0.333 0.000 0.318 363 W C -0.893 175.694 176.519 0.114 0.000 1.362 363 W CA -0.324 57.065 57.345 0.073 0.000 1.234 363 W CB 0.373 29.865 29.460 0.054 0.000 1.248 363 W HN 0.231 nan 8.180 nan 0.000 0.546 364 F N 7.907 127.472 119.950 -0.641 0.000 2.366 364 F HA 0.163 4.492 4.527 -0.330 0.000 0.357 364 F C 1.202 176.618 175.800 -0.640 0.000 1.107 364 F CA -1.179 56.520 58.000 -0.501 0.000 1.208 364 F CB -0.587 38.141 39.000 -0.453 0.000 1.464 364 F HN 0.486 nan 8.300 nan 0.000 0.501 365 N N 2.015 120.586 118.700 -0.214 0.000 2.120 365 N HA -0.193 4.351 4.740 -0.326 0.000 0.188 365 N C 1.039 176.374 175.510 -0.292 0.000 1.024 365 N CA 1.592 54.506 53.050 -0.227 0.000 0.852 365 N CB 0.394 38.927 38.487 0.076 0.000 1.003 365 N HN 0.537 nan 8.380 nan 0.000 0.424 366 E N 0.018 120.081 120.200 -0.227 0.000 2.118 366 E HA -0.149 4.005 4.350 -0.326 0.000 0.195 366 E C 1.517 177.856 176.600 -0.434 0.000 0.992 366 E CA 0.854 57.075 56.400 -0.297 0.000 0.804 366 E CB -0.347 29.307 29.700 -0.077 0.000 0.741 366 E HN 0.399 nan 8.360 nan 0.000 0.458 367 F N 0.155 119.498 119.950 -1.012 0.000 2.146 367 F HA -0.171 4.157 4.527 -0.331 0.000 0.298 367 F C 1.906 177.356 175.800 -0.583 0.000 1.096 367 F CA 0.908 58.309 58.000 -0.999 0.000 1.275 367 F CB 0.053 38.093 39.000 -1.600 0.000 1.008 367 F HN -0.141 nan 8.300 nan 0.000 0.480 368 V N -0.833 118.858 119.914 -0.372 0.000 2.427 368 V HA -0.250 3.674 4.120 -0.326 0.000 0.248 368 V C 2.353 178.359 176.094 -0.147 0.000 1.051 368 V CA 1.398 63.551 62.300 -0.244 0.000 1.048 368 V CB -0.772 30.981 31.823 -0.116 0.000 0.666 368 V HN 0.214 nan 8.190 nan 0.000 0.456 369 V N 1.064 120.848 119.914 -0.216 0.000 2.282 369 V HA -0.312 3.612 4.120 -0.326 0.000 0.249 369 V C 2.359 178.444 176.094 -0.015 0.000 1.057 369 V CA 2.465 64.683 62.300 -0.137 0.000 1.032 369 V CB -0.844 30.674 31.823 -0.510 0.000 0.645 369 V HN 0.588 nan 8.190 nan 0.000 0.447 370 N N -0.229 118.338 118.700 -0.222 0.000 2.270 370 N HA -0.038 4.506 4.740 -0.326 0.000 0.181 370 N C 1.734 177.051 175.510 -0.323 0.000 1.016 370 N CA 1.022 53.918 53.050 -0.256 0.000 0.870 370 N CB -0.388 37.882 38.487 -0.362 0.000 0.979 370 N HN 0.404 nan 8.380 nan 0.000 0.431 371 L N 0.160 121.084 121.223 -0.499 0.000 2.046 371 L HA -0.135 4.010 4.340 -0.326 0.000 0.208 371 L C 2.103 178.803 176.870 -0.282 0.000 1.077 371 L CA 0.790 55.222 54.840 -0.681 0.000 0.747 371 L CB -0.362 40.890 42.059 -1.345 0.000 0.896 371 L HN -0.013 nan 8.230 nan 0.000 0.432 372 V N 0.019 119.965 119.914 0.053 0.000 2.270 372 V HA -0.286 3.638 4.120 -0.326 0.000 0.245 372 V C 2.267 178.447 176.094 0.144 0.000 1.043 372 V CA 1.839 64.319 62.300 0.299 0.000 1.014 372 V CB -0.278 31.770 31.823 0.374 0.000 0.645 372 V HN 0.308 nan 8.190 nan 0.000 0.447 373 I N 0.554 121.183 120.570 0.098 0.000 2.286 373 I HA -0.222 3.753 4.170 -0.326 0.000 0.248 373 I C 1.559 177.686 176.117 0.016 0.000 1.115 373 I CA 1.776 63.108 61.300 0.054 0.000 1.392 373 I CB -0.387 37.658 38.000 0.077 0.000 1.065 373 I HN 0.391 nan 8.210 nan 0.000 0.418 374 N N 0.700 119.386 118.700 -0.023 0.000 2.268 374 N HA 0.229 4.773 4.740 -0.326 0.000 0.204 374 N C 0.240 175.751 175.510 0.002 0.000 1.124 374 N CA -0.119 52.909 53.050 -0.037 0.000 0.838 374 N CB 0.313 38.740 38.487 -0.101 0.000 0.994 374 N HN 0.184 nan 8.380 nan 0.000 0.489 375 A N 0.917 123.777 122.820 0.066 0.000 2.531 375 A HA 0.088 4.212 4.320 -0.326 0.000 0.236 375 A C 0.197 177.846 177.584 0.107 0.000 1.062 375 A CA 0.308 52.432 52.037 0.146 0.000 0.760 375 A CB 0.109 19.265 19.000 0.260 0.000 0.995 375 A HN 0.361 nan 8.150 nan 0.000 0.501 376 N N 2.453 121.224 118.700 0.118 0.000 2.454 376 N HA 0.382 4.926 4.740 -0.326 0.000 0.291 376 N C -3.163 172.414 175.510 0.112 0.000 1.079 376 N CA -1.325 51.779 53.050 0.091 0.000 0.893 376 N CB 2.160 40.684 38.487 0.061 0.000 1.512 376 N HN 0.296 nan 8.380 nan 0.000 0.497 377 P HA 0.213 nan 4.420 nan 0.000 0.270 377 P C -2.631 174.715 177.300 0.077 0.000 1.223 377 P CA -0.740 62.400 63.100 0.067 0.000 0.785 377 P CB -0.175 31.554 31.700 0.049 0.000 0.923 378 P HA 0.021 nan 4.420 nan 0.000 0.266 378 P C -0.282 177.051 177.300 0.055 0.000 1.193 378 P CA 0.382 63.514 63.100 0.054 0.000 0.770 378 P CB 0.230 31.948 31.700 0.031 0.000 0.836 379 L N 2.977 124.238 121.223 0.063 0.000 2.410 379 L HA 0.066 4.211 4.340 -0.326 0.000 0.273 379 L C 1.202 178.071 176.870 -0.001 0.000 1.152 379 L CA -0.008 54.857 54.840 0.041 0.000 0.855 379 L CB 0.073 42.164 42.059 0.053 0.000 1.129 379 L HN 0.284 nan 8.230 nan 0.000 0.463 380 E N 5.138 125.329 120.200 -0.015 0.000 2.316 380 E HA 0.207 4.361 4.350 -0.326 0.000 0.275 380 E C -2.175 174.380 176.600 -0.075 0.000 1.029 380 E CA -1.905 54.477 56.400 -0.030 0.000 0.871 380 E CB 0.564 30.251 29.700 -0.022 0.000 1.022 380 E HN 0.266 nan 8.360 nan 0.000 0.418 381 P HA 0.109 nan 4.420 nan 0.000 0.275 381 P C -0.579 176.554 177.300 -0.278 0.000 1.228 381 P CA -0.360 62.575 63.100 -0.274 0.000 0.786 381 P CB 0.696 32.136 31.700 -0.433 0.000 0.927 382 T N 3.063 117.423 114.554 -0.322 0.000 2.770 382 T HA 0.367 4.521 4.350 -0.326 0.000 0.297 382 T C -0.593 173.947 174.700 -0.266 0.000 0.997 382 T CA 0.044 62.024 62.100 -0.200 0.000 0.949 382 T CB -0.296 68.509 68.868 -0.104 0.000 0.941 382 T HN 0.167 nan 8.240 nan 0.000 0.457 383 Y N 1.645 121.946 120.300 0.002 0.000 2.387 383 Y HA 0.599 4.954 4.550 -0.324 0.000 0.336 383 Y C 0.691 176.594 175.900 0.005 0.000 1.067 383 Y CA -1.286 56.816 58.100 0.004 0.000 1.114 383 Y CB 0.979 39.440 38.460 0.001 0.000 1.208 383 Y HN 0.740 nan 8.280 nan 0.000 0.458 384 A N 2.210 125.137 122.820 0.178 0.000 2.483 384 A HA 0.550 4.674 4.320 -0.326 0.000 0.238 384 A C 0.564 178.199 177.584 0.084 0.000 1.070 384 A CA 0.008 52.105 52.037 0.099 0.000 0.770 384 A CB -0.295 18.751 19.000 0.078 0.000 1.008 384 A HN 0.944 nan 8.150 nan 0.000 0.497 385 A N 0.000 122.853 122.820 0.055 0.000 2.254 385 A HA 0.000 4.124 4.320 -0.326 0.000 0.244 385 A CA 0.000 52.059 52.037 0.038 0.000 0.836 385 A CB 0.000 19.016 19.000 0.027 0.000 0.831 385 A HN 0.000 nan 8.150 nan 0.000 0.486