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 2fty_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIYDLIIKNG IICTASDIYA AEIAVNNGKV QLIAASIDPS LGSEVIDAEG DATA SEQUENCE AFITPGGIDA HVHVDEPLKL LGDVVDTMEH ATRSAVAGGT TTVVAFSTQD DATA SEQUENCE VSKKGPSALA ESVKLDVDEY SEQTLYCDYG LHLILFQIEK PSVEARELLD DATA SEQUENCE VQLQAAYNDY GVSSVXMFMT YPGLQISDYD IMSAMYATRK NGFTTMLHAE DATA SEQUENCE NGDMVKWMIE ALEEQGLTDA YYHGVSRPSI VEGEATNRAI TLATTMDTPI DATA SEQUENCE LFVHVSSPQA AEVIKQAQTK GLKVYAETCP QYALLSDAIT RCHXXXXXXX DATA SEQUENCE XGVGIDLSSI SESPFTNPDD RFIGSKYICS PPIRPEGTQK SIWKGMNNGT DATA SEQUENCE FTIVGSDHCS YNYYEKTSTA SKHRAFDPEN NKNGEFRYIP NGLPGVCTRM DATA SEQUENCE PLLYDYGYLR GNLTSMMKLV EIQCTNPAKV YGMYPQKGSI LPGVSDADLV DATA SEQUENCE IWYPDDSKKE YNSKPKLITN KLMEHNCDYT PFEGIEIKNW PRYTIVKGKI DATA SEQUENCE VYKEGEILKE NADGKYLKRG KSFMCTPKNE WVTEWRPKYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.229 177.300 -0.119 0.000 1.155 2 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N -1.347 119.088 120.570 -0.225 0.000 3.339 3 I HA 0.194 4.363 4.170 -0.001 0.000 0.285 3 I C -0.511 175.331 176.117 -0.459 0.000 1.201 3 I CA 0.412 61.461 61.300 -0.417 0.000 1.434 3 I CB 0.603 38.226 38.000 -0.628 0.000 1.152 3 I HN -0.074 nan 8.210 nan 0.000 0.443 4 Y N 0.417 120.710 120.300 -0.012 0.000 2.446 4 Y HA 0.272 4.822 4.550 -0.001 0.000 0.345 4 Y C 0.693 176.584 175.900 -0.015 0.000 0.984 4 Y CA -1.206 56.886 58.100 -0.014 0.000 1.058 4 Y CB 1.153 39.603 38.460 -0.017 0.000 1.220 4 Y HN -0.112 nan 8.280 nan 0.000 0.455 5 D N 1.119 121.612 120.400 0.156 0.000 2.144 5 D HA -0.039 4.600 4.640 -0.001 0.000 0.200 5 D C -0.357 175.980 176.300 0.061 0.000 0.978 5 D CA 1.553 55.599 54.000 0.077 0.000 0.833 5 D CB 0.393 41.224 40.800 0.052 0.000 0.961 5 D HN 0.254 nan 8.370 nan 0.000 0.470 6 L N 0.043 121.302 121.223 0.060 0.000 2.482 6 L HA 0.420 4.759 4.340 -0.001 0.000 0.263 6 L C -1.672 175.184 176.870 -0.022 0.000 0.957 6 L CA -0.443 54.402 54.840 0.007 0.000 0.836 6 L CB 2.307 44.353 42.059 -0.022 0.000 1.324 6 L HN -0.238 nan 8.230 nan 0.000 0.406 7 I N 5.602 126.151 120.570 -0.035 0.000 2.436 7 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 7 I C -0.800 175.261 176.117 -0.094 0.000 1.010 7 I CA -0.457 60.804 61.300 -0.065 0.000 1.098 7 I CB 1.894 39.882 38.000 -0.020 0.000 1.266 7 I HN 0.450 nan 8.210 nan 0.000 0.434 8 I N 6.789 127.290 120.570 -0.114 0.000 2.328 8 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 8 I C -0.120 175.933 176.117 -0.107 0.000 1.012 8 I CA -0.519 60.701 61.300 -0.133 0.000 1.195 8 I CB 0.743 38.655 38.000 -0.147 0.000 1.350 8 I HN 0.461 nan 8.210 nan 0.000 0.464 9 K N 4.852 125.194 120.400 -0.097 0.000 2.185 9 K HA 0.449 4.769 4.320 -0.001 0.000 0.240 9 K C 0.260 176.820 176.600 -0.068 0.000 0.983 9 K CA -0.851 55.394 56.287 -0.070 0.000 0.873 9 K CB 0.934 33.404 32.500 -0.050 0.000 1.118 9 K HN 0.502 nan 8.250 nan 0.000 0.441 10 N N -0.555 118.113 118.700 -0.053 0.000 2.708 10 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 10 N C -0.272 175.203 175.510 -0.059 0.000 1.123 10 N CA 1.223 54.245 53.050 -0.046 0.000 0.739 10 N CB -1.192 37.277 38.487 -0.030 0.000 1.113 10 N HN 0.856 nan 8.380 nan 0.000 0.561 11 G N -0.429 108.326 108.800 -0.075 0.000 2.537 11 G HA2 0.711 4.670 3.960 -0.001 0.000 0.323 11 G HA3 0.711 4.670 3.960 -0.001 0.000 0.323 11 G C -0.155 174.686 174.900 -0.098 0.000 1.207 11 G CA -0.519 44.533 45.100 -0.080 0.000 0.976 11 G HN 0.120 nan 8.290 nan 0.000 0.487 12 I N 1.264 121.780 120.570 -0.089 0.000 2.355 12 I HA 0.302 4.472 4.170 -0.001 0.000 0.288 12 I C 0.065 176.175 176.117 -0.012 0.000 0.999 12 I CA -0.751 60.502 61.300 -0.079 0.000 1.163 12 I CB 1.151 39.093 38.000 -0.097 0.000 1.316 12 I HN 0.273 nan 8.210 nan 0.000 0.454 13 I N 5.288 125.736 120.570 -0.202 0.000 2.471 13 I HA 0.099 4.268 4.170 -0.001 0.000 0.286 13 I C 0.269 176.344 176.117 -0.070 0.000 1.079 13 I CA 0.201 61.375 61.300 -0.210 0.000 1.398 13 I CB 0.973 38.661 38.000 -0.520 0.000 1.403 13 I HN 0.554 nan 8.210 nan 0.000 0.530 14 C N 6.361 125.676 119.300 0.026 0.000 2.351 14 C HA 0.730 5.190 4.460 -0.001 0.000 0.326 14 C C 0.620 175.622 174.990 0.020 0.000 1.272 14 C CA -0.111 58.911 59.018 0.007 0.000 1.650 14 C CB 0.577 28.241 27.740 -0.127 0.000 2.257 14 C HN 0.935 nan 8.230 nan 0.000 0.505 15 T N 1.742 116.323 114.554 0.045 0.000 2.807 15 T HA 0.623 4.972 4.350 -0.001 0.000 0.277 15 T C 0.995 175.707 174.700 0.020 0.000 1.006 15 T CA 0.081 62.213 62.100 0.054 0.000 1.006 15 T CB 1.273 70.202 68.868 0.102 0.000 1.274 15 T HN 0.854 nan 8.240 nan 0.000 0.569 16 A N 0.302 123.138 122.820 0.027 0.000 2.121 16 A HA 0.137 4.457 4.320 -0.001 0.000 0.218 16 A C 2.076 179.662 177.584 0.004 0.000 1.154 16 A CA 1.663 53.704 52.037 0.007 0.000 0.679 16 A CB -1.029 17.976 19.000 0.008 0.000 0.795 16 A HN 1.225 nan 8.150 nan 0.000 0.458 17 S N -2.361 113.351 115.700 0.020 0.000 2.728 17 S HA 0.230 4.699 4.470 -0.001 0.000 0.257 17 S C -0.313 174.302 174.600 0.025 0.000 1.060 17 S CA -0.351 57.858 58.200 0.014 0.000 1.126 17 S CB 0.381 63.587 63.200 0.010 0.000 1.099 17 S HN 0.354 nan 8.310 nan 0.000 0.617 18 D N 1.067 121.503 120.400 0.059 0.000 2.756 18 D HA 0.515 5.155 4.640 -0.001 0.000 0.226 18 D C -1.215 175.189 176.300 0.174 0.000 1.186 18 D CA -0.366 53.698 54.000 0.107 0.000 0.845 18 D CB 2.230 43.097 40.800 0.111 0.000 1.610 18 D HN 0.194 nan 8.370 nan 0.000 0.465 19 I N 1.795 122.488 120.570 0.204 0.000 2.478 19 I HA 0.401 4.571 4.170 -0.001 0.000 0.287 19 I C -1.238 175.079 176.117 0.334 0.000 1.042 19 I CA -0.912 60.520 61.300 0.221 0.000 1.067 19 I CB 1.429 39.513 38.000 0.139 0.000 1.233 19 I HN 0.392 nan 8.210 nan 0.000 0.431 20 Y N 3.874 124.214 120.300 0.066 0.000 2.565 20 Y HA 0.765 5.315 4.550 -0.001 0.000 0.330 20 Y C -0.995 174.929 175.900 0.040 0.000 1.150 20 Y CA -1.371 56.755 58.100 0.045 0.000 1.055 20 Y CB 1.028 39.504 38.460 0.027 0.000 1.337 20 Y HN 0.557 nan 8.280 nan 0.000 0.457 21 A N 2.373 125.214 122.820 0.034 0.000 2.404 21 A HA 0.821 5.141 4.320 -0.001 0.000 0.273 21 A C -0.044 177.510 177.584 -0.049 0.000 1.144 21 A CA 0.586 52.591 52.037 -0.052 0.000 0.806 21 A CB -0.617 18.383 19.000 -0.000 0.000 1.080 21 A HN 1.838 nan 8.150 nan 0.000 0.509 22 A N 2.937 125.663 122.820 -0.157 0.000 2.540 22 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 22 A C -0.885 176.633 177.584 -0.111 0.000 1.083 22 A CA -0.730 51.255 52.037 -0.088 0.000 0.650 22 A CB 0.782 19.763 19.000 -0.032 0.000 1.292 22 A HN 0.740 nan 8.150 nan 0.000 0.435 23 E N -0.383 119.776 120.200 -0.068 0.000 2.263 23 E HA 0.703 5.052 4.350 -0.001 0.000 0.264 23 E C -1.357 175.189 176.600 -0.090 0.000 0.923 23 E CA -0.648 55.705 56.400 -0.079 0.000 0.802 23 E CB 2.421 32.086 29.700 -0.059 0.000 1.228 23 E HN 0.487 nan 8.360 nan 0.000 0.417 24 I N 1.263 121.767 120.570 -0.111 0.000 2.498 24 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 24 I C -0.605 175.402 176.117 -0.184 0.000 1.032 24 I CA -0.795 60.425 61.300 -0.133 0.000 1.073 24 I CB 1.948 39.880 38.000 -0.113 0.000 1.251 24 I HN 0.469 nan 8.210 nan 0.000 0.426 25 A N 6.063 128.711 122.820 -0.287 0.000 2.305 25 A HA 0.830 5.150 4.320 -0.001 0.000 0.322 25 A C -0.738 176.636 177.584 -0.351 0.000 1.187 25 A CA -0.492 51.261 52.037 -0.475 0.000 0.825 25 A CB 1.200 19.516 19.000 -1.140 0.000 1.164 25 A HN 0.459 nan 8.150 nan 0.000 0.498 26 V N 2.582 122.365 119.914 -0.218 0.000 2.656 26 V HA 0.593 4.712 4.120 -0.001 0.000 0.307 26 V C -0.546 175.558 176.094 0.016 0.000 1.051 26 V CA -0.572 61.673 62.300 -0.091 0.000 0.893 26 V CB 2.008 33.795 31.823 -0.060 0.000 0.999 26 V HN 1.029 nan 8.190 nan 0.000 0.426 27 N N 2.650 121.377 118.700 0.046 0.000 2.446 27 N HA 0.362 5.101 4.740 -0.001 0.000 0.272 27 N C -0.270 175.269 175.510 0.049 0.000 1.127 27 N CA -0.440 52.666 53.050 0.093 0.000 0.896 27 N CB 1.296 39.905 38.487 0.202 0.000 1.658 27 N HN 0.618 nan 8.380 nan 0.000 0.483 28 N N 2.191 120.913 118.700 0.035 0.000 2.735 28 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 28 N C 0.564 176.077 175.510 0.005 0.000 1.083 28 N CA 2.192 55.252 53.050 0.017 0.000 0.703 28 N CB -1.181 37.316 38.487 0.016 0.000 1.005 28 N HN 1.094 nan 8.380 nan 0.000 0.550 29 G N -1.662 107.140 108.800 0.003 0.000 2.159 29 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.256 29 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.256 29 G C 0.057 174.948 174.900 -0.015 0.000 0.977 29 G CA 0.848 45.944 45.100 -0.007 0.000 0.652 29 G HN 0.657 nan 8.290 nan 0.000 0.531 30 K N -0.642 119.750 120.400 -0.014 0.000 2.435 30 K HA 0.636 4.955 4.320 -0.001 0.000 0.251 30 K C 0.193 176.773 176.600 -0.033 0.000 0.954 30 K CA -0.917 55.355 56.287 -0.025 0.000 0.820 30 K CB 2.822 35.309 32.500 -0.023 0.000 1.292 30 K HN 0.060 nan 8.250 nan 0.000 0.436 31 V N 3.542 123.429 119.914 -0.045 0.000 2.585 31 V HA -0.041 4.079 4.120 -0.001 0.000 0.296 31 V C 0.654 176.711 176.094 -0.062 0.000 1.035 31 V CA 0.394 62.657 62.300 -0.062 0.000 1.084 31 V CB 1.102 32.892 31.823 -0.054 0.000 0.953 31 V HN 0.747 nan 8.190 nan 0.000 0.483 32 Q N 3.303 123.042 119.800 -0.100 0.000 2.423 32 Q HA 0.430 4.770 4.340 -0.001 0.000 0.231 32 Q C -0.050 175.891 176.000 -0.099 0.000 0.894 32 Q CA 0.369 56.122 55.803 -0.084 0.000 0.938 32 Q CB 1.263 29.942 28.738 -0.098 0.000 1.079 32 Q HN 0.682 nan 8.270 nan 0.000 0.552 33 L N 0.286 121.418 121.223 -0.151 0.000 2.611 33 L HA 0.446 4.786 4.340 -0.001 0.000 0.260 33 L C -1.837 174.968 176.870 -0.107 0.000 0.924 33 L CA -0.305 54.456 54.840 -0.131 0.000 0.901 33 L CB 1.758 43.689 42.059 -0.213 0.000 1.369 33 L HN -0.084 nan 8.230 nan 0.000 0.415 34 I N 4.450 124.995 120.570 -0.042 0.000 2.406 34 I HA 0.848 5.017 4.170 -0.001 0.000 0.290 34 I C -0.111 176.015 176.117 0.016 0.000 0.999 34 I CA -0.245 61.051 61.300 -0.006 0.000 1.124 34 I CB 1.832 39.868 38.000 0.061 0.000 1.289 34 I HN 0.708 nan 8.210 nan 0.000 0.441 35 A N 3.973 126.799 122.820 0.011 0.000 2.593 35 A HA 0.808 5.127 4.320 -0.001 0.000 0.290 35 A C 0.474 178.076 177.584 0.031 0.000 1.126 35 A CA -0.013 52.039 52.037 0.026 0.000 0.695 35 A CB 1.136 20.143 19.000 0.011 0.000 1.290 35 A HN 0.757 nan 8.150 nan 0.000 0.414 36 A N 0.001 122.844 122.820 0.040 0.000 1.908 36 A HA 0.322 4.642 4.320 -0.001 0.000 0.218 36 A C 1.188 178.781 177.584 0.015 0.000 1.181 36 A CA 2.328 54.386 52.037 0.036 0.000 0.627 36 A CB -0.355 18.667 19.000 0.036 0.000 0.818 36 A HN 1.753 nan 8.150 nan 0.000 0.445 37 S N -1.830 113.877 115.700 0.011 0.000 2.543 37 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 37 S C -1.389 173.216 174.600 0.008 0.000 1.148 37 S CA -0.587 57.616 58.200 0.005 0.000 0.914 37 S CB 0.812 64.018 63.200 0.009 0.000 1.096 37 S HN 0.259 nan 8.310 nan 0.000 0.471 38 I N 2.878 123.451 120.570 0.005 0.000 2.466 38 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 38 I C -0.687 175.449 176.117 0.032 0.000 1.026 38 I CA -0.762 60.551 61.300 0.022 0.000 1.078 38 I CB 1.899 39.902 38.000 0.004 0.000 1.249 38 I HN 0.545 nan 8.210 nan 0.000 0.429 39 D N 9.141 129.569 120.400 0.046 0.000 2.451 39 D HA 0.016 4.656 4.640 -0.001 0.000 0.254 39 D C -1.267 175.060 176.300 0.044 0.000 1.204 39 D CA -1.430 52.593 54.000 0.038 0.000 0.896 39 D CB 1.037 41.859 40.800 0.036 0.000 1.136 39 D HN 0.255 nan 8.370 nan 0.000 0.499 40 P HA -0.175 nan 4.420 nan 0.000 0.221 40 P C 0.988 178.305 177.300 0.028 0.000 1.145 40 P CA 0.819 63.934 63.100 0.025 0.000 0.795 40 P CB -0.003 31.704 31.700 0.011 0.000 0.775 41 S N -0.708 115.005 115.700 0.023 0.000 2.515 41 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 41 S C 1.844 176.452 174.600 0.013 0.000 0.987 41 S CA 0.467 58.676 58.200 0.014 0.000 0.936 41 S CB -1.382 61.822 63.200 0.006 0.000 0.766 41 S HN 0.137 nan 8.310 nan 0.000 0.528 42 L N 0.977 122.222 121.223 0.036 0.000 2.554 42 L HA 0.315 4.654 4.340 -0.001 0.000 0.226 42 L C 1.304 178.213 176.870 0.066 0.000 1.137 42 L CA 0.135 54.993 54.840 0.029 0.000 0.863 42 L CB -0.419 41.693 42.059 0.089 0.000 0.985 42 L HN 0.446 nan 8.230 nan 0.000 0.451 43 G N -1.878 106.977 108.800 0.092 0.000 2.448 43 G HA2 0.343 4.303 3.960 -0.001 0.000 0.324 43 G HA3 0.343 4.303 3.960 -0.001 0.000 0.324 43 G C 0.300 175.229 174.900 0.048 0.000 1.203 43 G CA -0.295 44.868 45.100 0.105 0.000 0.954 43 G HN -0.156 nan 8.290 nan 0.000 0.480 44 S N -0.189 115.537 115.700 0.043 0.000 2.383 44 S HA -0.010 4.460 4.470 -0.001 0.000 0.227 44 S C 0.764 175.377 174.600 0.020 0.000 1.026 44 S CA 1.215 59.429 58.200 0.024 0.000 0.981 44 S CB 0.033 63.247 63.200 0.023 0.000 0.818 44 S HN 0.671 nan 8.310 nan 0.000 0.472 45 E N 0.202 120.415 120.200 0.021 0.000 2.256 45 E HA 0.506 4.856 4.350 -0.001 0.000 0.268 45 E C -1.742 174.854 176.600 -0.007 0.000 0.877 45 E CA -0.425 55.980 56.400 0.008 0.000 0.757 45 E CB 1.727 31.433 29.700 0.009 0.000 1.183 45 E HN -0.115 nan 8.360 nan 0.000 0.418 46 V N 5.668 125.572 119.914 -0.017 0.000 2.448 46 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 46 V C -0.191 175.858 176.094 -0.075 0.000 1.025 46 V CA -0.626 61.650 62.300 -0.039 0.000 0.859 46 V CB 1.396 33.207 31.823 -0.020 0.000 0.988 46 V HN 0.692 nan 8.190 nan 0.000 0.431 47 I N 3.694 124.181 120.570 -0.139 0.000 2.354 47 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 47 I C -0.482 175.526 176.117 -0.180 0.000 0.989 47 I CA -0.325 60.830 61.300 -0.242 0.000 1.188 47 I CB 1.711 39.427 38.000 -0.475 0.000 1.342 47 I HN 0.553 nan 8.210 nan 0.000 0.457 48 D N 5.569 125.892 120.400 -0.128 0.000 2.396 48 D HA 0.338 4.977 4.640 -0.001 0.000 0.225 48 D C 0.683 176.937 176.300 -0.077 0.000 1.121 48 D CA -0.303 53.654 54.000 -0.072 0.000 0.853 48 D CB 1.824 42.615 40.800 -0.015 0.000 1.043 48 D HN 0.615 nan 8.370 nan 0.000 0.500 49 A N 3.874 126.640 122.820 -0.090 0.000 2.167 49 A HA 0.004 4.323 4.320 -0.001 0.000 0.214 49 A C 0.825 178.397 177.584 -0.019 0.000 1.151 49 A CA 0.418 52.408 52.037 -0.078 0.000 0.735 49 A CB -0.482 18.467 19.000 -0.086 0.000 0.802 49 A HN 0.792 nan 8.150 nan 0.000 0.467 50 E N -2.610 117.592 120.200 0.004 0.000 2.389 50 E HA -0.247 4.102 4.350 -0.001 0.000 0.243 50 E C 0.810 177.421 176.600 0.018 0.000 1.154 50 E CA 0.382 56.806 56.400 0.041 0.000 0.723 50 E CB -2.157 27.615 29.700 0.120 0.000 1.261 50 E HN 1.523 nan 8.360 nan 0.000 0.390 51 G N -1.544 107.240 108.800 -0.027 0.000 2.159 51 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.256 51 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.256 51 G C 0.360 175.178 174.900 -0.138 0.000 0.977 51 G CA 0.385 45.443 45.100 -0.070 0.000 0.652 51 G HN 0.958 nan 8.290 nan 0.000 0.531 52 A N -0.459 122.306 122.820 -0.091 0.000 2.287 52 A HA 0.773 5.093 4.320 -0.001 0.000 0.273 52 A C 0.238 177.766 177.584 -0.094 0.000 1.091 52 A CA -0.507 51.475 52.037 -0.092 0.000 0.817 52 A CB 0.414 19.437 19.000 0.039 0.000 1.069 52 A HN 0.610 nan 8.150 nan 0.000 0.492 53 F N -0.006 120.026 119.950 0.138 0.000 2.529 53 F HA 0.278 4.805 4.527 -0.001 0.000 0.365 53 F C 0.413 176.343 175.800 0.216 0.000 1.102 53 F CA 0.660 58.734 58.000 0.123 0.000 1.271 53 F CB 0.468 39.511 39.000 0.072 0.000 1.120 53 F HN 0.239 nan 8.300 nan 0.000 0.579 54 I N 2.712 123.471 120.570 0.315 0.000 2.339 54 I HA 0.295 4.464 4.170 -0.001 0.000 0.290 54 I C -0.067 176.177 176.117 0.213 0.000 0.994 54 I CA -0.404 61.021 61.300 0.208 0.000 1.191 54 I CB 1.587 39.616 38.000 0.049 0.000 1.343 54 I HN 0.606 nan 8.210 nan 0.000 0.458 55 T N 3.363 118.071 114.554 0.258 0.000 2.932 55 T HA 0.611 4.961 4.350 -0.001 0.000 0.289 55 T C -2.745 172.023 174.700 0.113 0.000 1.039 55 T CA -2.501 59.719 62.100 0.199 0.000 1.024 55 T CB 1.868 70.934 68.868 0.331 0.000 1.090 55 T HN 0.100 nan 8.240 nan 0.000 0.496 56 P HA 0.277 nan 4.420 nan 0.000 0.270 56 P C 0.566 177.896 177.300 0.050 0.000 1.227 56 P CA -0.045 63.087 63.100 0.053 0.000 0.788 56 P CB 0.014 31.750 31.700 0.059 0.000 0.926 57 G N 0.711 109.521 108.800 0.018 0.000 2.491 57 G HA2 0.388 4.348 3.960 -0.001 0.000 0.242 57 G HA3 0.388 4.348 3.960 -0.001 0.000 0.242 57 G C 0.445 175.355 174.900 0.018 0.000 1.266 57 G CA -0.111 44.986 45.100 -0.004 0.000 0.844 57 G HN 0.598 nan 8.290 nan 0.000 0.571 58 G N -0.365 108.441 108.800 0.010 0.000 2.544 58 G HA2 0.433 4.392 3.960 -0.001 0.000 0.242 58 G HA3 0.433 4.392 3.960 -0.001 0.000 0.242 58 G C -0.206 174.702 174.900 0.014 0.000 1.247 58 G CA -0.498 44.617 45.100 0.026 0.000 0.840 58 G HN 0.636 nan 8.290 nan 0.000 0.578 59 I N 1.289 121.878 120.570 0.033 0.000 2.439 59 I HA 0.172 4.341 4.170 -0.001 0.000 0.283 59 I C -1.194 174.951 176.117 0.046 0.000 1.023 59 I CA -0.686 60.633 61.300 0.031 0.000 1.100 59 I CB 2.101 40.130 38.000 0.049 0.000 1.238 59 I HN 0.315 nan 8.210 nan 0.000 0.445 60 D N 5.760 126.176 120.400 0.026 0.000 2.454 60 D HA 0.428 5.068 4.640 -0.001 0.000 0.225 60 D C 0.413 176.736 176.300 0.038 0.000 1.081 60 D CA -0.274 53.756 54.000 0.050 0.000 0.864 60 D CB 1.825 42.645 40.800 0.034 0.000 1.040 60 D HN 0.622 nan 8.370 nan 0.000 0.517 61 A N 3.694 126.564 122.820 0.082 0.000 2.415 61 A HA 0.079 4.399 4.320 -0.001 0.000 0.248 61 A C 0.385 178.027 177.584 0.096 0.000 1.299 61 A CA -0.099 51.937 52.037 -0.002 0.000 0.899 61 A CB -0.407 18.587 19.000 -0.009 0.000 0.997 61 A HN 0.680 nan 8.150 nan 0.000 0.506 62 H N -0.805 118.314 119.070 0.083 0.000 2.490 62 H HA 0.497 5.053 4.556 -0.001 0.000 0.230 62 H C -1.783 173.649 175.328 0.174 0.000 1.417 62 H CA -0.259 55.909 56.048 0.200 0.000 1.449 62 H CB 0.751 30.651 29.762 0.230 0.000 1.649 62 H HN 0.039 nan 8.280 nan 0.000 0.519 63 V N 3.753 123.807 119.914 0.233 0.000 2.531 63 V HA 0.240 4.359 4.120 -0.001 0.000 0.301 63 V C -0.382 175.808 176.094 0.160 0.000 1.034 63 V CA -0.814 61.610 62.300 0.207 0.000 0.865 63 V CB 1.608 33.480 31.823 0.083 0.000 0.995 63 V HN 0.679 nan 8.190 nan 0.000 0.424 64 H N 3.418 122.741 119.070 0.423 0.000 2.504 64 H HA 0.624 5.180 4.556 -0.001 0.000 0.322 64 H C -0.710 174.750 175.328 0.220 0.000 1.055 64 H CA -0.318 55.925 56.048 0.324 0.000 1.231 64 H CB 2.213 32.102 29.762 0.212 0.000 1.417 64 H HN 0.362 nan 8.280 nan 0.000 0.472 65 V N 2.403 122.485 119.914 0.279 0.000 2.815 65 V HA -0.005 4.115 4.120 -0.001 0.000 0.314 65 V C 0.131 176.345 176.094 0.199 0.000 1.064 65 V CA -0.907 61.494 62.300 0.168 0.000 0.952 65 V CB 2.514 34.332 31.823 -0.008 0.000 1.020 65 V HN 0.733 nan 8.190 nan 0.000 0.439 66 D N 2.558 123.061 120.400 0.172 0.000 2.472 66 D HA 0.247 4.887 4.640 -0.001 0.000 0.248 66 D C -0.254 176.196 176.300 0.250 0.000 1.174 66 D CA 0.489 54.598 54.000 0.182 0.000 0.883 66 D CB 0.483 41.379 40.800 0.160 0.000 1.149 66 D HN 0.693 nan 8.370 nan 0.000 0.488 67 E N 2.685 123.003 120.200 0.196 0.000 2.312 67 E HA 0.468 4.818 4.350 -0.001 0.000 0.267 67 E C -2.394 174.251 176.600 0.076 0.000 0.894 67 E CA -1.796 54.697 56.400 0.155 0.000 0.773 67 E CB 0.988 30.810 29.700 0.203 0.000 1.241 67 E HN 0.047 nan 8.360 nan 0.000 0.432 68 P HA -0.106 nan 4.420 nan 0.000 0.216 68 P C 0.818 178.136 177.300 0.031 0.000 1.150 68 P CA 1.167 64.270 63.100 0.004 0.000 0.837 68 P CB 0.166 31.843 31.700 -0.037 0.000 0.786 69 L N -1.167 120.085 121.223 0.048 0.000 2.478 69 L HA 0.019 4.358 4.340 -0.001 0.000 0.223 69 L C 0.479 177.383 176.870 0.057 0.000 1.140 69 L CA 0.375 55.251 54.840 0.061 0.000 0.842 69 L CB -0.773 41.339 42.059 0.088 0.000 0.953 69 L HN 0.011 nan 8.230 nan 0.000 0.452 70 K N 0.205 120.643 120.400 0.063 0.000 3.278 70 K HA -0.233 4.086 4.320 -0.001 0.000 0.270 70 K C 1.020 177.641 176.600 0.034 0.000 0.955 70 K CA 0.279 56.602 56.287 0.060 0.000 0.723 70 K CB -1.617 30.915 32.500 0.053 0.000 1.382 70 K HN 0.195 nan 8.250 nan 0.000 0.461 71 L N 0.306 121.544 121.223 0.026 0.000 2.042 71 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 71 L C 1.584 178.402 176.870 -0.086 0.000 1.076 71 L CA 1.860 56.670 54.840 -0.050 0.000 0.749 71 L CB -0.014 42.013 42.059 -0.053 0.000 0.893 71 L HN 0.480 nan 8.230 nan 0.000 0.432 72 L N -0.229 120.972 121.223 -0.036 0.000 2.851 72 L HA 0.401 4.740 4.340 -0.001 0.000 0.237 72 L C 1.103 178.018 176.870 0.074 0.000 1.257 72 L CA -0.096 54.725 54.840 -0.033 0.000 1.061 72 L CB -1.361 40.689 42.059 -0.014 0.000 1.372 72 L HN 0.398 nan 8.230 nan 0.000 0.493 73 G N 0.492 109.321 108.800 0.049 0.000 2.641 73 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 73 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 73 G C -0.415 174.563 174.900 0.130 0.000 1.315 73 G CA -0.516 44.631 45.100 0.077 0.000 0.907 73 G HN 0.370 nan 8.290 nan 0.000 0.572 74 D N 0.241 120.726 120.400 0.142 0.000 2.348 74 D HA 0.393 5.033 4.640 -0.001 0.000 0.253 74 D C 0.385 176.815 176.300 0.216 0.000 1.161 74 D CA 0.167 54.256 54.000 0.149 0.000 0.876 74 D CB 1.635 42.504 40.800 0.116 0.000 1.160 74 D HN 0.326 nan 8.370 nan 0.000 0.459 75 V N 2.444 122.425 119.914 0.111 0.000 2.547 75 V HA 0.038 4.157 4.120 -0.001 0.000 0.299 75 V C 1.597 177.680 176.094 -0.018 0.000 1.040 75 V CA -0.652 61.619 62.300 -0.049 0.000 0.913 75 V CB 1.881 33.648 31.823 -0.094 0.000 0.992 75 V HN 0.476 nan 8.190 nan 0.000 0.449 76 V N -0.373 119.487 119.914 -0.090 0.000 2.548 76 V HA 0.026 4.145 4.120 -0.001 0.000 0.249 76 V C 0.602 176.676 176.094 -0.034 0.000 1.055 76 V CA 1.130 63.397 62.300 -0.054 0.000 1.065 76 V CB -0.401 31.365 31.823 -0.095 0.000 0.681 76 V HN 0.782 nan 8.190 nan 0.000 0.462 77 D N 2.390 122.796 120.400 0.011 0.000 2.277 77 D HA 0.425 5.064 4.640 -0.001 0.000 0.249 77 D C 0.766 177.217 176.300 0.251 0.000 1.134 77 D CA 0.554 54.655 54.000 0.169 0.000 0.863 77 D CB 1.616 42.541 40.800 0.209 0.000 1.143 77 D HN 0.689 nan 8.370 nan 0.000 0.458 78 T N -0.487 114.332 114.554 0.442 0.000 2.729 78 T HA 0.084 4.434 4.350 -0.001 0.000 0.298 78 T C 1.320 175.992 174.700 -0.046 0.000 1.013 78 T CA -0.576 61.613 62.100 0.149 0.000 0.957 78 T CB 0.581 69.468 68.868 0.031 0.000 1.130 78 T HN 0.144 nan 8.240 nan 0.000 0.526 79 M N 0.155 119.595 119.600 -0.267 0.000 2.229 79 M HA 0.042 4.522 4.480 -0.001 0.000 0.264 79 M C 2.233 178.385 176.300 -0.246 0.000 1.063 79 M CA 1.498 56.512 55.300 -0.476 0.000 1.114 79 M CB -1.207 30.754 32.600 -1.065 0.000 1.387 79 M HN 0.909 nan 8.290 nan 0.000 0.420 80 E N -1.034 119.045 120.200 -0.201 0.000 2.049 80 E HA -0.277 4.072 4.350 -0.001 0.000 0.198 80 E C 1.789 178.357 176.600 -0.054 0.000 1.007 80 E CA 2.148 58.482 56.400 -0.110 0.000 0.809 80 E CB -0.221 29.349 29.700 -0.217 0.000 0.749 80 E HN 0.747 nan 8.360 nan 0.000 0.450 81 H N -0.621 118.473 119.070 0.040 0.000 2.357 81 H HA 0.004 4.559 4.556 -0.001 0.000 0.301 81 H C 1.997 177.307 175.328 -0.031 0.000 1.082 81 H CA 1.124 57.181 56.048 0.016 0.000 1.342 81 H CB -0.051 29.735 29.762 0.040 0.000 1.389 81 H HN 0.301 nan 8.280 nan 0.000 0.511 82 A N 0.576 123.428 122.820 0.053 0.000 1.898 82 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 82 A C 2.479 179.996 177.584 -0.113 0.000 1.181 82 A CA 1.830 53.821 52.037 -0.077 0.000 0.620 82 A CB -0.981 17.950 19.000 -0.115 0.000 0.819 82 A HN 0.584 nan 8.150 nan 0.000 0.442 83 T N -2.444 112.072 114.554 -0.063 0.000 2.857 83 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 83 T C 2.008 176.681 174.700 -0.044 0.000 1.048 83 T CA 1.184 63.276 62.100 -0.014 0.000 1.139 83 T CB -0.353 68.555 68.868 0.067 0.000 0.874 83 T HN 0.436 nan 8.240 nan 0.000 0.455 84 R N 0.591 120.989 120.500 -0.169 0.000 2.083 84 R HA -0.085 4.255 4.340 -0.001 0.000 0.237 84 R C 2.826 178.934 176.300 -0.320 0.000 1.137 84 R CA 1.684 57.433 56.100 -0.585 0.000 0.951 84 R CB -0.692 29.137 30.300 -0.786 0.000 0.851 84 R HN 0.468 nan 8.270 nan 0.000 0.434 85 S N -0.331 115.260 115.700 -0.183 0.000 2.368 85 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 85 S C 1.931 176.424 174.600 -0.178 0.000 1.029 85 S CA 1.106 59.221 58.200 -0.142 0.000 0.988 85 S CB -0.161 63.009 63.200 -0.050 0.000 0.838 85 S HN 0.514 nan 8.310 nan 0.000 0.462 86 A N 0.880 123.595 122.820 -0.175 0.000 1.873 86 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 86 A C 2.336 179.792 177.584 -0.213 0.000 1.193 86 A CA 2.030 53.964 52.037 -0.171 0.000 0.629 86 A CB -1.246 17.676 19.000 -0.131 0.000 0.826 86 A HN 0.434 nan 8.150 nan 0.000 0.447 87 V N -0.302 119.488 119.914 -0.206 0.000 2.407 87 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 87 V C 2.944 178.745 176.094 -0.489 0.000 1.055 87 V CA 1.868 64.027 62.300 -0.235 0.000 1.049 87 V CB -0.956 30.810 31.823 -0.095 0.000 0.662 87 V HN 0.634 nan 8.190 nan 0.000 0.455 88 A N -0.271 122.186 122.820 -0.605 0.000 2.172 88 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 88 A C 1.988 179.113 177.584 -0.764 0.000 1.154 88 A CA 1.466 52.847 52.037 -1.093 0.000 0.701 88 A CB -0.456 18.229 19.000 -0.525 0.000 0.789 88 A HN 0.585 nan 8.150 nan 0.000 0.465 89 G N -2.602 105.863 108.800 -0.558 0.000 3.519 89 G HA2 0.418 4.378 3.960 -0.001 0.000 0.269 89 G HA3 0.418 4.378 3.960 -0.001 0.000 0.269 89 G C 0.949 175.488 174.900 -0.602 0.000 1.028 89 G CA 0.389 45.093 45.100 -0.661 0.000 0.809 89 G HN 1.463 nan 8.290 nan 0.000 0.521 90 G N -0.268 108.209 108.800 -0.538 0.000 2.157 90 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.248 90 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.248 90 G C 0.314 175.077 174.900 -0.229 0.000 0.979 90 G CA 0.374 45.216 45.100 -0.430 0.000 0.650 90 G HN 0.580 nan 8.290 nan 0.000 0.529 91 T N 1.072 115.510 114.554 -0.193 0.000 2.771 91 T HA 0.526 4.875 4.350 -0.001 0.000 0.291 91 T C 1.387 176.032 174.700 -0.091 0.000 0.954 91 T CA 0.637 62.671 62.100 -0.109 0.000 1.045 91 T CB 1.337 70.150 68.868 -0.091 0.000 0.917 91 T HN 0.668 nan 8.240 nan 0.000 0.484 92 T N -0.790 113.730 114.554 -0.056 0.000 3.040 92 T HA 0.261 4.610 4.350 -0.001 0.000 0.266 92 T C 0.368 175.055 174.700 -0.023 0.000 1.005 92 T CA -0.288 61.789 62.100 -0.037 0.000 0.906 92 T CB 0.338 69.187 68.868 -0.032 0.000 1.082 92 T HN 0.501 nan 8.240 nan 0.000 0.531 93 T N 2.326 116.865 114.554 -0.025 0.000 3.071 93 T HA 0.615 4.965 4.350 -0.001 0.000 0.311 93 T C -0.697 173.983 174.700 -0.033 0.000 1.042 93 T CA -0.742 61.342 62.100 -0.027 0.000 1.028 93 T CB 2.059 70.906 68.868 -0.034 0.000 1.068 93 T HN 0.420 nan 8.240 nan 0.000 0.451 94 V N 0.543 120.438 119.914 -0.031 0.000 2.667 94 V HA 0.974 5.094 4.120 -0.001 0.000 0.308 94 V C -0.691 175.350 176.094 -0.089 0.000 1.048 94 V CA -0.905 61.365 62.300 -0.050 0.000 0.928 94 V CB 1.862 33.654 31.823 -0.051 0.000 1.004 94 V HN 0.640 nan 8.190 nan 0.000 0.444 95 V N 3.534 123.340 119.914 -0.179 0.000 2.407 95 V HA 0.861 4.981 4.120 -0.001 0.000 0.291 95 V C 0.603 176.446 176.094 -0.418 0.000 1.018 95 V CA 0.358 62.432 62.300 -0.376 0.000 0.842 95 V CB 0.685 32.080 31.823 -0.714 0.000 0.996 95 V HN 1.426 nan 8.190 nan 0.000 0.426 96 A N 4.470 127.105 122.820 -0.308 0.000 2.806 96 A HA 0.981 5.300 4.320 -0.001 0.000 0.254 96 A C -1.028 176.306 177.584 -0.417 0.000 1.437 96 A CA -0.442 51.457 52.037 -0.230 0.000 0.903 96 A CB 0.814 19.819 19.000 0.009 0.000 1.609 96 A HN 0.583 nan 8.150 nan 0.000 0.505 97 F N -0.359 119.666 119.950 0.125 0.000 2.529 97 F HA 0.519 5.045 4.527 -0.001 0.000 0.320 97 F C 0.555 176.481 175.800 0.209 0.000 1.118 97 F CA -0.242 57.871 58.000 0.187 0.000 0.915 97 F CB 2.276 41.406 39.000 0.217 0.000 1.161 97 F HN 0.349 nan 8.300 nan 0.000 0.445 98 S N 2.045 117.952 115.700 0.344 0.000 2.438 98 S HA 0.429 4.899 4.470 -0.001 0.000 0.293 98 S C -0.341 174.427 174.600 0.280 0.000 1.141 98 S CA -0.406 57.945 58.200 0.252 0.000 1.080 98 S CB 0.410 63.702 63.200 0.153 0.000 0.978 98 S HN 0.600 nan 8.310 nan 0.000 0.479 99 T N 5.252 119.955 114.554 0.249 0.000 2.780 99 T HA 0.191 4.540 4.350 -0.001 0.000 0.294 99 T C 0.150 174.992 174.700 0.236 0.000 0.949 99 T CA -0.203 62.067 62.100 0.283 0.000 1.074 99 T CB 0.864 69.884 68.868 0.254 0.000 0.910 99 T HN 0.767 nan 8.240 nan 0.000 0.501 100 Q N 2.870 122.816 119.800 0.243 0.000 2.308 100 Q HA -0.086 4.253 4.340 -0.001 0.000 0.313 100 Q C -0.543 175.515 176.000 0.097 0.000 1.075 100 Q CA 0.197 56.054 55.803 0.089 0.000 0.995 100 Q CB 0.344 29.020 28.738 -0.103 0.000 1.107 100 Q HN 0.500 nan 8.270 nan 0.000 0.380 101 D N 3.773 124.204 120.400 0.053 0.000 2.396 101 D HA 0.089 4.729 4.640 -0.001 0.000 0.225 101 D C 0.852 177.163 176.300 0.018 0.000 1.121 101 D CA -0.446 53.591 54.000 0.061 0.000 0.853 101 D CB 1.269 42.097 40.800 0.047 0.000 1.043 101 D HN 0.431 nan 8.370 nan 0.000 0.500 102 V N 2.031 121.961 119.914 0.027 0.000 3.141 102 V HA -0.088 4.032 4.120 -0.001 0.000 0.265 102 V C 1.769 177.872 176.094 0.015 0.000 1.126 102 V CA 1.526 63.822 62.300 -0.007 0.000 1.141 102 V CB -0.817 31.013 31.823 0.012 0.000 0.743 102 V HN 0.503 nan 8.190 nan 0.000 0.492 103 S N 0.144 115.862 115.700 0.030 0.000 2.461 103 S HA 0.054 4.524 4.470 -0.001 0.000 0.228 103 S C 0.909 175.519 174.600 0.018 0.000 1.005 103 S CA 0.012 58.227 58.200 0.026 0.000 0.942 103 S CB -0.479 62.739 63.200 0.030 0.000 0.776 103 S HN 0.774 nan 8.310 nan 0.000 0.514 104 K N 1.749 122.158 120.400 0.015 0.000 2.183 104 K HA 0.460 4.779 4.320 -0.001 0.000 0.274 104 K C -0.469 176.136 176.600 0.009 0.000 1.009 104 K CA -0.641 55.654 56.287 0.014 0.000 0.888 104 K CB 0.918 33.427 32.500 0.016 0.000 1.078 104 K HN 0.071 nan 8.250 nan 0.000 0.459 105 K N 0.899 121.306 120.400 0.012 0.000 2.306 105 K HA 0.610 4.929 4.320 -0.001 0.000 0.236 105 K C 0.421 177.030 176.600 0.015 0.000 1.013 105 K CA -0.528 55.765 56.287 0.010 0.000 0.857 105 K CB 1.743 34.249 32.500 0.010 0.000 1.214 105 K HN 0.855 nan 8.250 nan 0.000 0.449 106 G N 0.709 109.518 108.800 0.014 0.000 2.698 106 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.225 106 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.225 106 G C -2.154 172.760 174.900 0.022 0.000 1.345 106 G CA -0.545 44.566 45.100 0.018 0.000 0.871 106 G HN 0.355 nan 8.290 nan 0.000 0.540 107 P HA -0.033 nan 4.420 nan 0.000 0.218 107 P C 1.882 179.209 177.300 0.044 0.000 1.148 107 P CA 2.485 65.604 63.100 0.032 0.000 0.822 107 P CB -0.096 31.623 31.700 0.032 0.000 0.784 108 S N -1.979 113.749 115.700 0.046 0.000 2.605 108 S HA 0.343 4.813 4.470 -0.001 0.000 0.217 108 S C 1.808 176.442 174.600 0.058 0.000 0.958 108 S CA 0.242 58.478 58.200 0.061 0.000 0.919 108 S CB -0.747 62.490 63.200 0.061 0.000 0.780 108 S HN 0.063 nan 8.310 nan 0.000 0.507 109 A N 2.450 125.295 122.820 0.042 0.000 1.917 109 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 109 A C 2.111 179.715 177.584 0.034 0.000 1.182 109 A CA 1.451 53.506 52.037 0.030 0.000 0.633 109 A CB -0.706 18.303 19.000 0.015 0.000 0.819 109 A HN 0.584 nan 8.150 nan 0.000 0.448 110 L N -1.523 119.730 121.223 0.051 0.000 2.249 110 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 110 L C 3.032 179.947 176.870 0.075 0.000 1.090 110 L CA 0.679 55.558 54.840 0.065 0.000 0.802 110 L CB -0.545 41.563 42.059 0.083 0.000 0.947 110 L HN 0.405 nan 8.230 nan 0.000 0.453 111 A N 0.111 122.999 122.820 0.113 0.000 1.908 111 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 111 A C 2.185 179.793 177.584 0.039 0.000 1.181 111 A CA 1.472 53.607 52.037 0.164 0.000 0.627 111 A CB -0.335 18.825 19.000 0.265 0.000 0.818 111 A HN 0.320 nan 8.150 nan 0.000 0.445 112 E N 0.348 120.577 120.200 0.048 0.000 2.110 112 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 112 E C 2.342 178.910 176.600 -0.053 0.000 0.988 112 E CA 1.347 57.750 56.400 0.006 0.000 0.804 112 E CB -0.464 29.252 29.700 0.026 0.000 0.745 112 E HN 0.597 nan 8.360 nan 0.000 0.458 113 S N 0.565 116.245 115.700 -0.033 0.000 2.368 113 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 113 S C 2.280 176.824 174.600 -0.093 0.000 1.030 113 S CA 1.081 59.265 58.200 -0.028 0.000 0.999 113 S CB -0.194 63.022 63.200 0.026 0.000 0.844 113 S HN 0.066 nan 8.310 nan 0.000 0.459 114 V N 2.160 121.967 119.914 -0.179 0.000 2.358 114 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 114 V C 2.365 178.128 176.094 -0.552 0.000 1.047 114 V CA 1.772 63.868 62.300 -0.339 0.000 1.035 114 V CB -0.595 30.974 31.823 -0.423 0.000 0.658 114 V HN 0.454 nan 8.190 nan 0.000 0.452 115 K N 0.103 120.112 120.400 -0.652 0.000 2.160 115 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 115 K C 2.083 178.534 176.600 -0.249 0.000 1.047 115 K CA 1.531 57.534 56.287 -0.473 0.000 0.930 115 K CB -0.255 32.135 32.500 -0.184 0.000 0.720 115 K HN 0.420 nan 8.250 nan 0.000 0.450 116 L N 0.831 121.937 121.223 -0.195 0.000 2.042 116 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 116 L C 2.011 178.740 176.870 -0.235 0.000 1.076 116 L CA 1.375 56.122 54.840 -0.156 0.000 0.749 116 L CB -0.419 41.580 42.059 -0.099 0.000 0.893 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 D N -0.606 119.638 120.400 -0.261 0.000 2.120 117 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 117 D C 2.380 178.437 176.300 -0.406 0.000 0.972 117 D CA 0.992 54.752 54.000 -0.400 0.000 0.837 117 D CB -0.278 40.471 40.800 -0.086 0.000 0.989 117 D HN 0.069 nan 8.370 nan 0.000 0.469 118 V N 2.063 121.838 119.914 -0.231 0.000 2.282 118 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 118 V C 1.905 177.955 176.094 -0.073 0.000 1.057 118 V CA 1.982 64.201 62.300 -0.136 0.000 1.032 118 V CB -0.476 31.139 31.823 -0.347 0.000 0.645 118 V HN 0.050 nan 8.190 nan 0.000 0.447 119 D N -0.595 119.729 120.400 -0.127 0.000 2.117 119 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 119 D C 2.165 178.397 176.300 -0.114 0.000 0.987 119 D CA 1.547 55.498 54.000 -0.082 0.000 0.829 119 D CB -0.212 40.544 40.800 -0.075 0.000 0.961 119 D HN 0.636 nan 8.370 nan 0.000 0.460 120 E N -0.404 119.647 120.200 -0.248 0.000 2.051 120 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 120 E C 1.681 178.168 176.600 -0.189 0.000 0.991 120 E CA 1.070 57.295 56.400 -0.292 0.000 0.799 120 E CB -0.190 29.207 29.700 -0.506 0.000 0.748 120 E HN 0.481 nan 8.360 nan 0.000 0.449 121 Y N 0.104 120.382 120.300 -0.038 0.000 2.519 121 Y HA -0.039 4.511 4.550 -0.001 0.000 0.287 121 Y C 2.626 178.519 175.900 -0.011 0.000 1.128 121 Y CA 0.226 58.280 58.100 -0.077 0.000 1.282 121 Y CB 0.102 38.425 38.460 -0.229 0.000 1.027 121 Y HN 0.177 nan 8.280 nan 0.000 0.551 122 S N -0.037 115.746 115.700 0.138 0.000 2.442 122 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 122 S C 1.431 176.074 174.600 0.071 0.000 1.007 122 S CA 1.124 59.393 58.200 0.115 0.000 0.965 122 S CB -0.111 63.137 63.200 0.080 0.000 0.773 122 S HN 0.354 nan 8.310 nan 0.000 0.504 123 E N 1.187 121.417 120.200 0.051 0.000 2.442 123 E HA 0.183 4.533 4.350 -0.001 0.000 0.195 123 E C 0.440 177.055 176.600 0.025 0.000 1.030 123 E CA 0.250 56.668 56.400 0.031 0.000 0.869 123 E CB 0.017 29.729 29.700 0.019 0.000 0.857 123 E HN 0.761 nan 8.360 nan 0.000 0.505 124 Q N 0.229 120.050 119.800 0.035 0.000 2.221 124 Q HA 0.275 4.615 4.340 -0.001 0.000 0.242 124 Q C -0.351 175.633 176.000 -0.026 0.000 0.940 124 Q CA -0.204 55.602 55.803 0.005 0.000 0.896 124 Q CB 1.155 29.898 28.738 0.008 0.000 1.226 124 Q HN -0.184 nan 8.270 nan 0.000 0.463 125 T N 2.236 116.753 114.554 -0.061 0.000 2.761 125 T HA 0.316 4.666 4.350 -0.001 0.000 0.296 125 T C -0.355 174.234 174.700 -0.185 0.000 0.934 125 T CA -0.222 61.791 62.100 -0.145 0.000 1.091 125 T CB -0.010 68.745 68.868 -0.189 0.000 0.896 125 T HN 0.233 nan 8.240 nan 0.000 0.515 126 L N 4.082 125.192 121.223 -0.188 0.000 2.287 126 L HA 0.384 4.723 4.340 -0.001 0.000 0.287 126 L C 0.300 177.057 176.870 -0.189 0.000 1.022 126 L CA -0.841 53.938 54.840 -0.101 0.000 0.814 126 L CB 1.198 43.262 42.059 0.009 0.000 1.217 126 L HN 0.725 nan 8.230 nan 0.000 0.420 127 Y N 1.506 121.796 120.300 -0.016 0.000 2.490 127 Y HA 0.019 4.569 4.550 -0.001 0.000 0.285 127 Y C 1.171 177.066 175.900 -0.008 0.000 1.117 127 Y CA -0.221 57.874 58.100 -0.009 0.000 1.262 127 Y CB 0.363 38.813 38.460 -0.016 0.000 1.043 127 Y HN 0.709 nan 8.280 nan 0.000 0.553 128 C N -2.724 116.647 119.300 0.120 0.000 3.323 128 C HA 0.509 4.968 4.460 -0.001 0.000 0.324 128 C C -0.825 174.209 174.990 0.074 0.000 1.428 128 C CA -1.570 57.487 59.018 0.065 0.000 1.368 128 C CB 1.175 28.939 27.740 0.041 0.000 1.731 128 C HN 0.005 nan 8.230 nan 0.000 0.455 129 D N 0.988 121.414 120.400 0.042 0.000 2.382 129 D HA 0.448 5.088 4.640 -0.001 0.000 0.240 129 D C -0.572 175.775 176.300 0.079 0.000 1.146 129 D CA 0.771 54.792 54.000 0.035 0.000 0.897 129 D CB 0.476 41.244 40.800 -0.054 0.000 1.197 129 D HN 0.808 nan 8.370 nan 0.000 0.432 130 Y N -1.906 118.346 120.300 -0.079 0.000 2.524 130 Y HA 0.680 5.229 4.550 -0.001 0.000 0.347 130 Y C -0.253 175.564 175.900 -0.140 0.000 1.005 130 Y CA -1.126 56.915 58.100 -0.098 0.000 1.025 130 Y CB 1.359 39.774 38.460 -0.074 0.000 1.275 130 Y HN 0.334 nan 8.280 nan 0.000 0.460 131 G N 2.537 111.171 108.800 -0.277 0.000 2.735 131 G HA2 0.723 4.682 3.960 -0.001 0.000 0.301 131 G HA3 0.723 4.682 3.960 -0.001 0.000 0.301 131 G C -1.964 172.853 174.900 -0.138 0.000 1.279 131 G CA -1.309 43.552 45.100 -0.399 0.000 1.019 131 G HN 0.766 nan 8.290 nan 0.000 0.497 132 L N 0.438 121.603 121.223 -0.097 0.000 2.408 132 L HA 0.421 4.760 4.340 -0.001 0.000 0.268 132 L C -0.546 176.157 176.870 -0.277 0.000 0.986 132 L CA -1.138 53.636 54.840 -0.110 0.000 0.820 132 L CB 2.378 44.530 42.059 0.155 0.000 1.303 132 L HN 0.474 nan 8.230 nan 0.000 0.411 133 H N 2.255 121.170 119.070 -0.257 0.000 2.505 133 H HA 0.391 4.946 4.556 -0.001 0.000 0.355 133 H C -0.716 174.661 175.328 0.081 0.000 1.179 133 H CA -0.588 55.357 56.048 -0.171 0.000 1.343 133 H CB 2.361 31.879 29.762 -0.407 0.000 1.501 133 H HN 0.211 nan 8.280 nan 0.000 0.569 134 L N 2.287 123.703 121.223 0.322 0.000 2.295 134 L HA 0.327 4.667 4.340 -0.001 0.000 0.285 134 L C -0.432 176.665 176.870 0.379 0.000 1.035 134 L CA -0.232 54.801 54.840 0.322 0.000 0.806 134 L CB 0.527 42.760 42.059 0.290 0.000 1.214 134 L HN 0.434 nan 8.230 nan 0.000 0.426 135 I N 5.730 126.543 120.570 0.406 0.000 2.315 135 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 135 I C -0.841 175.504 176.117 0.380 0.000 1.006 135 I CA -0.565 61.003 61.300 0.446 0.000 1.265 135 I CB 1.243 39.547 38.000 0.507 0.000 1.387 135 I HN 0.381 nan 8.210 nan 0.000 0.475 136 L N 7.598 129.031 121.223 0.350 0.000 2.313 136 L HA 0.361 4.701 4.340 -0.001 0.000 0.283 136 L C -0.004 177.060 176.870 0.324 0.000 1.013 136 L CA 0.092 55.065 54.840 0.222 0.000 0.816 136 L CB 1.177 43.326 42.059 0.149 0.000 1.236 136 L HN 0.591 nan 8.230 nan 0.000 0.419 137 F N 0.065 120.106 119.950 0.152 0.000 2.915 137 F HA 0.417 4.944 4.527 -0.001 0.000 0.347 137 F C 0.190 176.050 175.800 0.100 0.000 1.104 137 F CA -0.500 57.579 58.000 0.132 0.000 1.126 137 F CB 0.129 39.185 39.000 0.094 0.000 1.145 137 F HN 0.377 nan 8.300 nan 0.000 0.541 138 Q N 2.815 122.420 119.800 -0.325 0.000 2.363 138 Q HA 0.457 4.796 4.340 -0.001 0.000 0.265 138 Q C -1.423 174.528 176.000 -0.082 0.000 1.032 138 Q CA -0.524 55.172 55.803 -0.178 0.000 0.746 138 Q CB 1.569 30.126 28.738 -0.302 0.000 1.237 138 Q HN 0.235 nan 8.270 nan 0.000 0.475 139 I N 2.903 123.479 120.570 0.010 0.000 2.378 139 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 139 I C 0.329 176.475 176.117 0.048 0.000 0.992 139 I CA -0.787 60.533 61.300 0.034 0.000 1.154 139 I CB 1.516 39.560 38.000 0.074 0.000 1.315 139 I HN 0.515 nan 8.210 nan 0.000 0.448 140 E N 5.410 125.632 120.200 0.036 0.000 2.383 140 E HA 0.279 4.629 4.350 -0.001 0.000 0.264 140 E C -0.418 176.228 176.600 0.077 0.000 1.050 140 E CA 0.004 56.429 56.400 0.042 0.000 0.896 140 E CB 1.357 31.071 29.700 0.025 0.000 0.982 140 E HN 0.434 nan 8.360 nan 0.000 0.424 141 K N 2.150 122.595 120.400 0.075 0.000 2.385 141 K HA 0.484 4.804 4.320 -0.001 0.000 0.248 141 K C -2.286 174.352 176.600 0.064 0.000 0.955 141 K CA -1.666 54.687 56.287 0.109 0.000 0.816 141 K CB 1.403 33.946 32.500 0.072 0.000 1.250 141 K HN 0.248 nan 8.250 nan 0.000 0.434 142 P HA 0.087 nan 4.420 nan 0.000 0.276 142 P C 0.474 177.869 177.300 0.158 0.000 1.261 142 P CA -0.571 62.624 63.100 0.159 0.000 0.800 142 P CB 0.812 32.575 31.700 0.106 0.000 1.066 143 S N -0.185 115.643 115.700 0.214 0.000 2.404 143 S HA -0.227 4.242 4.470 -0.001 0.000 0.230 143 S C 1.786 176.342 174.600 -0.073 0.000 1.046 143 S CA 2.159 60.343 58.200 -0.027 0.000 1.135 143 S CB -1.655 61.417 63.200 -0.214 0.000 1.056 143 S HN 0.216 nan 8.310 nan 0.000 0.426 144 V N 2.847 122.723 119.914 -0.062 0.000 2.233 144 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 144 V C 2.810 178.880 176.094 -0.041 0.000 1.050 144 V CA 2.488 64.742 62.300 -0.077 0.000 1.010 144 V CB -1.344 30.456 31.823 -0.038 0.000 0.637 144 V HN 0.510 nan 8.190 nan 0.000 0.444 145 E N 0.602 120.798 120.200 -0.008 0.000 2.219 145 E HA -0.182 4.168 4.350 -0.001 0.000 0.198 145 E C 1.986 178.589 176.600 0.004 0.000 0.998 145 E CA 1.479 57.881 56.400 0.004 0.000 0.818 145 E CB -0.434 29.274 29.700 0.014 0.000 0.741 145 E HN 0.640 nan 8.360 nan 0.000 0.477 146 A N 0.228 123.048 122.820 -0.000 0.000 2.147 146 A HA 0.061 4.380 4.320 -0.001 0.000 0.211 146 A C 1.786 179.368 177.584 -0.003 0.000 1.160 146 A CA 0.140 52.180 52.037 0.005 0.000 0.781 146 A CB 0.044 19.054 19.000 0.016 0.000 0.842 146 A HN 0.020 nan 8.150 nan 0.000 0.475 147 R N 0.034 120.519 120.500 -0.024 0.000 2.091 147 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 147 R C 1.847 178.165 176.300 0.031 0.000 1.136 147 R CA 1.379 57.471 56.100 -0.014 0.000 0.959 147 R CB -0.218 30.026 30.300 -0.094 0.000 0.856 147 R HN 0.482 nan 8.270 nan 0.000 0.437 148 E N 0.797 121.012 120.200 0.025 0.000 2.058 148 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 148 E C 1.995 178.608 176.600 0.022 0.000 0.997 148 E CA 1.144 57.562 56.400 0.030 0.000 0.801 148 E CB -0.124 29.592 29.700 0.026 0.000 0.746 148 E HN 0.131 nan 8.360 nan 0.000 0.450 149 L N 0.661 121.894 121.223 0.017 0.000 2.044 149 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 149 L C 2.420 179.295 176.870 0.009 0.000 1.075 149 L CA 1.171 56.020 54.840 0.014 0.000 0.747 149 L CB -0.715 41.352 42.059 0.013 0.000 0.903 149 L HN 0.107 nan 8.230 nan 0.000 0.435 150 L N 0.028 121.255 121.223 0.006 0.000 2.013 150 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 150 L C 2.212 179.066 176.870 -0.026 0.000 1.073 150 L CA 2.366 57.203 54.840 -0.005 0.000 0.753 150 L CB -1.003 41.058 42.059 0.002 0.000 0.890 150 L HN 0.538 nan 8.230 nan 0.000 0.432 151 D N -1.136 119.257 120.400 -0.012 0.000 2.104 151 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 151 D C 2.138 178.417 176.300 -0.034 0.000 0.994 151 D CA 1.643 55.620 54.000 -0.038 0.000 0.830 151 D CB -0.185 40.612 40.800 -0.004 0.000 0.959 151 D HN 0.203 nan 8.370 nan 0.000 0.452 152 V N 0.274 120.186 119.914 -0.004 0.000 2.469 152 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 152 V C 2.488 178.597 176.094 0.025 0.000 1.064 152 V CA 1.850 64.159 62.300 0.014 0.000 1.066 152 V CB -0.478 31.357 31.823 0.020 0.000 0.667 152 V HN 0.327 nan 8.190 nan 0.000 0.461 153 Q N -0.857 118.951 119.800 0.013 0.000 2.123 153 Q HA -0.051 4.289 4.340 -0.001 0.000 0.199 153 Q C 2.275 178.299 176.000 0.039 0.000 0.966 153 Q CA 1.165 56.985 55.803 0.029 0.000 0.845 153 Q CB -0.082 28.666 28.738 0.017 0.000 0.907 153 Q HN 0.546 nan 8.270 nan 0.000 0.439 154 L N 0.330 121.531 121.223 -0.038 0.000 2.072 154 L HA -0.191 4.149 4.340 -0.001 0.000 0.205 154 L C 2.368 179.309 176.870 0.118 0.000 1.079 154 L CA 1.124 55.895 54.840 -0.116 0.000 0.752 154 L CB -0.435 41.279 42.059 -0.575 0.000 0.906 154 L HN 0.283 nan 8.230 nan 0.000 0.436 155 Q N 0.026 119.881 119.800 0.092 0.000 2.096 155 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 155 Q C 2.410 178.551 176.000 0.236 0.000 0.982 155 Q CA 1.854 57.774 55.803 0.195 0.000 0.850 155 Q CB -0.270 28.533 28.738 0.109 0.000 0.901 155 Q HN 0.561 nan 8.270 nan 0.000 0.422 156 A N 0.750 123.669 122.820 0.166 0.000 1.929 156 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 156 A C 2.252 179.960 177.584 0.208 0.000 1.176 156 A CA 1.335 53.462 52.037 0.150 0.000 0.628 156 A CB -0.617 18.449 19.000 0.111 0.000 0.816 156 A HN 0.389 nan 8.150 nan 0.000 0.444 157 A N -1.406 121.573 122.820 0.266 0.000 1.930 157 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 157 A C 2.126 179.937 177.584 0.379 0.000 1.175 157 A CA 1.625 53.864 52.037 0.336 0.000 0.627 157 A CB -0.734 18.467 19.000 0.335 0.000 0.815 157 A HN 0.700 nan 8.150 nan 0.000 0.443 158 Y N 1.409 121.900 120.300 0.318 0.000 2.133 158 Y HA -0.175 4.375 4.550 -0.001 0.000 0.287 158 Y C 2.215 178.195 175.900 0.133 0.000 1.134 158 Y CA 2.025 60.259 58.100 0.223 0.000 1.133 158 Y CB -0.298 38.330 38.460 0.279 0.000 0.987 158 Y HN 0.309 nan 8.280 nan 0.000 0.502 159 N N 0.592 119.303 118.700 0.018 0.000 2.120 159 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 159 N C 1.231 176.637 175.510 -0.174 0.000 1.024 159 N CA 1.818 54.792 53.050 -0.125 0.000 0.852 159 N CB -0.481 38.017 38.487 0.018 0.000 1.003 159 N HN 0.481 nan 8.380 nan 0.000 0.424 160 D N -1.126 119.209 120.400 -0.108 0.000 2.162 160 D HA -0.028 4.612 4.640 -0.001 0.000 0.203 160 D C 0.804 176.783 176.300 -0.534 0.000 0.967 160 D CA 1.057 54.873 54.000 -0.306 0.000 0.840 160 D CB -0.023 40.633 40.800 -0.239 0.000 0.972 160 D HN 0.393 nan 8.370 nan 0.000 0.482 161 Y N -1.459 118.834 120.300 -0.012 0.000 2.610 161 Y HA 0.322 4.871 4.550 -0.001 0.000 0.254 161 Y C 1.266 177.215 175.900 0.081 0.000 1.110 161 Y CA -0.158 57.984 58.100 0.071 0.000 1.238 161 Y CB 1.266 39.769 38.460 0.071 0.000 1.322 161 Y HN -0.047 nan 8.280 nan 0.000 0.547 162 G N 1.594 110.387 108.800 -0.012 0.000 2.295 162 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.287 162 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.287 162 G C -0.390 174.558 174.900 0.081 0.000 1.055 162 G CA 0.329 45.358 45.100 -0.119 0.000 0.922 162 G HN 0.126 nan 8.290 nan 0.000 0.503 163 V N 0.768 120.792 119.914 0.183 0.000 2.406 163 V HA 0.595 4.715 4.120 -0.001 0.000 0.272 163 V C 1.057 177.098 176.094 -0.088 0.000 1.043 163 V CA 0.563 62.940 62.300 0.127 0.000 0.915 163 V CB 1.618 33.575 31.823 0.223 0.000 0.988 163 V HN 0.964 nan 8.190 nan 0.000 0.466 164 S N 1.300 116.787 115.700 -0.355 0.000 2.937 164 S HA 0.278 4.748 4.470 -0.001 0.000 0.252 164 S C 0.161 174.338 174.600 -0.706 0.000 1.022 164 S CA -0.087 57.489 58.200 -1.040 0.000 1.079 164 S CB 0.340 63.246 63.200 -0.490 0.000 1.035 164 S HN 0.785 nan 8.310 nan 0.000 0.594 165 S N 0.130 115.726 115.700 -0.173 0.000 2.541 165 S HA 0.878 5.347 4.470 -0.001 0.000 0.280 165 S C -0.640 174.170 174.600 0.350 0.000 1.112 165 S CA -0.660 57.658 58.200 0.197 0.000 0.925 165 S CB 1.811 65.223 63.200 0.353 0.000 1.067 165 S HN 0.156 nan 8.310 nan 0.000 0.479 169 F N 1.492 121.543 119.950 0.167 0.000 2.508 169 F HA 0.579 5.106 4.527 -0.001 0.000 0.325 169 F C 0.674 176.565 175.800 0.151 0.000 1.090 169 F CA -0.527 57.560 58.000 0.145 0.000 0.945 169 F CB 1.689 40.720 39.000 0.051 0.000 1.156 169 F HN 0.540 nan 8.300 nan 0.000 0.463 170 M N 0.997 120.793 119.600 0.326 0.000 2.356 170 M HA 0.179 4.659 4.480 -0.001 0.000 0.262 170 M C 0.114 176.549 176.300 0.225 0.000 1.097 170 M CA 0.254 55.704 55.300 0.251 0.000 0.991 170 M CB 0.760 33.494 32.600 0.224 0.000 1.450 170 M HN 0.660 nan 8.290 nan 0.000 0.495 171 T N -1.246 113.453 114.554 0.242 0.000 2.778 171 T HA 0.485 4.835 4.350 -0.001 0.000 0.293 171 T C -1.853 172.958 174.700 0.185 0.000 1.144 171 T CA -0.193 62.017 62.100 0.183 0.000 1.010 171 T CB 1.045 70.026 68.868 0.188 0.000 1.325 171 T HN 0.210 nan 8.240 nan 0.000 0.515 172 Y N 0.602 120.889 120.300 -0.022 0.000 2.594 172 Y HA -0.087 4.462 4.550 -0.001 0.000 0.026 172 Y C -2.718 173.126 175.900 -0.093 0.000 1.795 172 Y CA -0.564 57.482 58.100 -0.091 0.000 1.356 172 Y CB -0.713 37.627 38.460 -0.200 0.000 2.007 172 Y HN 0.528 nan 8.280 nan 0.000 0.267 173 P HA 0.296 nan 4.420 nan 0.000 0.262 173 P C 0.713 177.892 177.300 -0.203 0.000 1.199 173 P CA 2.174 65.088 63.100 -0.311 0.000 0.763 173 P CB 0.524 31.991 31.700 -0.388 0.000 0.790 174 G N 2.388 111.141 108.800 -0.078 0.000 2.213 174 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.236 174 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.236 174 G C 0.568 175.399 174.900 -0.115 0.000 0.991 174 G CA 0.163 45.221 45.100 -0.070 0.000 0.629 174 G HN 0.487 nan 8.290 nan 0.000 0.517 175 L N 0.170 121.358 121.223 -0.060 0.000 2.547 175 L HA 0.364 4.704 4.340 -0.001 0.000 0.218 175 L C 1.445 178.399 176.870 0.141 0.000 1.048 175 L CA 0.341 55.130 54.840 -0.085 0.000 0.859 175 L CB 0.086 41.870 42.059 -0.458 0.000 1.128 175 L HN 0.363 nan 8.230 nan 0.000 0.483 176 Q N 2.576 122.457 119.800 0.136 0.000 2.283 176 Q HA 0.119 4.459 4.340 -0.001 0.000 0.301 176 Q C -0.731 175.381 176.000 0.187 0.000 1.063 176 Q CA 0.346 56.258 55.803 0.182 0.000 0.952 176 Q CB 0.510 29.323 28.738 0.126 0.000 1.166 176 Q HN 0.377 nan 8.270 nan 0.000 0.381 177 I N 0.436 121.130 120.570 0.207 0.000 2.646 177 I HA 0.499 4.669 4.170 -0.001 0.000 0.299 177 I C -0.033 176.180 176.117 0.159 0.000 1.036 177 I CA -1.135 60.275 61.300 0.183 0.000 1.074 177 I CB 1.985 40.104 38.000 0.199 0.000 1.258 177 I HN 0.624 nan 8.210 nan 0.000 0.430 178 S N 1.878 117.666 115.700 0.147 0.000 2.580 178 S HA 0.073 4.543 4.470 -0.001 0.000 0.266 178 S C 0.516 175.209 174.600 0.155 0.000 1.354 178 S CA -0.058 58.226 58.200 0.141 0.000 1.008 178 S CB 0.665 63.949 63.200 0.139 0.000 0.898 178 S HN 0.729 nan 8.310 nan 0.000 0.555 179 D N 0.374 120.860 120.400 0.142 0.000 2.144 179 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 179 D C 1.471 177.853 176.300 0.136 0.000 0.984 179 D CA 1.610 55.687 54.000 0.127 0.000 0.834 179 D CB -0.604 40.258 40.800 0.105 0.000 0.955 179 D HN 0.779 nan 8.370 nan 0.000 0.465 180 Y N 1.904 122.227 120.300 0.039 0.000 2.114 180 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 180 Y C 1.786 177.708 175.900 0.038 0.000 1.165 180 Y CA 1.893 60.010 58.100 0.027 0.000 1.148 180 Y CB 0.021 38.490 38.460 0.016 0.000 0.972 180 Y HN -0.139 nan 8.280 nan 0.000 0.504 181 D N 0.067 120.610 120.400 0.237 0.000 2.144 181 D HA -0.157 4.483 4.640 -0.001 0.000 0.200 181 D C 2.314 178.662 176.300 0.079 0.000 0.978 181 D CA 1.543 55.634 54.000 0.152 0.000 0.833 181 D CB -0.284 40.627 40.800 0.185 0.000 0.961 181 D HN 0.464 nan 8.370 nan 0.000 0.470 182 I N 0.621 121.247 120.570 0.094 0.000 2.163 182 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 182 I C 2.496 178.645 176.117 0.054 0.000 1.085 182 I CA 0.915 62.265 61.300 0.084 0.000 1.347 182 I CB -0.182 37.877 38.000 0.099 0.000 1.044 182 I HN -0.029 nan 8.210 nan 0.000 0.408 183 M N -0.072 119.537 119.600 0.015 0.000 2.080 183 M HA -0.224 4.255 4.480 -0.001 0.000 0.260 183 M C 2.526 178.836 176.300 0.017 0.000 1.068 183 M CA 1.864 57.164 55.300 0.000 0.000 1.109 183 M CB -0.505 32.045 32.600 -0.083 0.000 1.342 183 M HN 0.158 nan 8.290 nan 0.000 0.405 184 S N 0.723 116.378 115.700 -0.074 0.000 2.365 184 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 184 S C 2.112 176.757 174.600 0.075 0.000 1.039 184 S CA 1.512 59.690 58.200 -0.037 0.000 1.033 184 S CB -0.547 62.602 63.200 -0.085 0.000 0.887 184 S HN 0.590 nan 8.310 nan 0.000 0.447 185 A N 1.412 124.271 122.820 0.065 0.000 1.898 185 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 185 A C 2.167 179.804 177.584 0.088 0.000 1.181 185 A CA 1.466 53.546 52.037 0.071 0.000 0.620 185 A CB -0.628 18.414 19.000 0.070 0.000 0.819 185 A HN 0.471 nan 8.150 nan 0.000 0.442 186 M N -2.266 117.396 119.600 0.104 0.000 2.213 186 M HA -0.145 4.335 4.480 -0.001 0.000 0.263 186 M C 2.142 178.537 176.300 0.159 0.000 1.062 186 M CA 1.726 57.091 55.300 0.109 0.000 1.105 186 M CB -0.419 32.243 32.600 0.103 0.000 1.385 186 M HN 0.635 nan 8.290 nan 0.000 0.417 187 Y N 0.661 121.021 120.300 0.100 0.000 2.145 187 Y HA -0.249 4.301 4.550 -0.001 0.000 0.286 187 Y C 2.374 178.336 175.900 0.103 0.000 1.145 187 Y CA 1.880 60.079 58.100 0.165 0.000 1.148 187 Y CB -0.153 38.404 38.460 0.161 0.000 0.981 187 Y HN 0.170 nan 8.280 nan 0.000 0.507 188 A N -0.661 122.285 122.820 0.210 0.000 1.897 188 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 188 A C 2.257 179.774 177.584 -0.113 0.000 1.181 188 A CA 2.049 54.107 52.037 0.036 0.000 0.620 188 A CB -1.402 17.603 19.000 0.008 0.000 0.821 188 A HN 0.586 nan 8.150 nan 0.000 0.443 189 T N -2.103 112.408 114.554 -0.072 0.000 2.812 189 T HA -0.146 4.204 4.350 -0.001 0.000 0.264 189 T C 2.032 176.731 174.700 -0.001 0.000 1.042 189 T CA 1.210 63.268 62.100 -0.071 0.000 1.140 189 T CB -0.394 68.499 68.868 0.041 0.000 0.870 189 T HN 0.440 nan 8.240 nan 0.000 0.445 190 R N 1.462 121.967 120.500 0.008 0.000 2.083 190 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 190 R C 2.634 178.927 176.300 -0.011 0.000 1.137 190 R CA 1.767 57.881 56.100 0.023 0.000 0.951 190 R CB -0.322 30.012 30.300 0.056 0.000 0.851 190 R HN 0.474 nan 8.270 nan 0.000 0.434 191 K N -0.068 120.251 120.400 -0.136 0.000 2.147 191 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 191 K C 1.055 177.505 176.600 -0.249 0.000 1.049 191 K CA 1.484 57.529 56.287 -0.405 0.000 0.936 191 K CB 0.048 32.081 32.500 -0.779 0.000 0.722 191 K HN 0.251 nan 8.250 nan 0.000 0.446 192 N N -0.332 118.283 118.700 -0.141 0.000 2.280 192 N HA 0.022 4.761 4.740 -0.001 0.000 0.192 192 N C 0.386 175.956 175.510 0.101 0.000 1.109 192 N CA 0.832 53.858 53.050 -0.039 0.000 0.855 192 N CB 1.106 39.525 38.487 -0.114 0.000 0.974 192 N HN 0.397 nan 8.380 nan 0.000 0.482 193 G N 1.243 110.083 108.800 0.067 0.000 2.203 193 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.263 193 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.263 193 G C 0.014 174.989 174.900 0.125 0.000 1.012 193 G CA 0.003 45.140 45.100 0.063 0.000 0.749 193 G HN 0.205 nan 8.290 nan 0.000 0.512 194 F N 0.879 120.787 119.950 -0.070 0.000 2.490 194 F HA 0.411 4.938 4.527 -0.001 0.000 0.336 194 F C 1.549 177.347 175.800 -0.003 0.000 1.178 194 F CA 0.179 58.162 58.000 -0.027 0.000 1.301 194 F CB 0.657 39.662 39.000 0.009 0.000 1.175 194 F HN -0.030 nan 8.300 nan 0.000 0.593 195 T N 2.009 116.643 114.554 0.133 0.000 2.761 195 T HA 0.232 4.582 4.350 -0.001 0.000 0.296 195 T C -0.043 174.754 174.700 0.161 0.000 0.934 195 T CA -0.323 61.838 62.100 0.102 0.000 1.091 195 T CB 0.142 69.053 68.868 0.072 0.000 0.896 195 T HN 0.436 nan 8.240 nan 0.000 0.515 196 T N 5.689 120.299 114.554 0.094 0.000 2.749 196 T HA 0.495 4.844 4.350 -0.001 0.000 0.287 196 T C 0.065 174.762 174.700 -0.005 0.000 0.970 196 T CA -0.526 61.614 62.100 0.065 0.000 0.980 196 T CB 0.304 69.186 68.868 0.025 0.000 0.924 196 T HN 0.428 nan 8.240 nan 0.000 0.456 197 M N 3.906 123.511 119.600 0.008 0.000 2.364 197 M HA 0.555 5.034 4.480 -0.001 0.000 0.334 197 M C -0.888 175.365 176.300 -0.079 0.000 1.107 197 M CA -0.595 54.675 55.300 -0.050 0.000 0.988 197 M CB 1.857 34.437 32.600 -0.034 0.000 1.673 197 M HN 0.283 nan 8.290 nan 0.000 0.441 198 L N 1.589 122.744 121.223 -0.114 0.000 2.385 198 L HA 0.435 4.775 4.340 -0.001 0.000 0.273 198 L C -0.808 176.100 176.870 0.063 0.000 0.990 198 L CA -0.741 54.086 54.840 -0.022 0.000 0.821 198 L CB 2.027 44.104 42.059 0.030 0.000 1.279 198 L HN 0.712 nan 8.230 nan 0.000 0.412 199 H N 3.122 122.130 119.070 -0.104 0.000 2.820 199 H HA 0.475 5.030 4.556 -0.001 0.000 0.278 199 H C -0.195 175.226 175.328 0.156 0.000 1.142 199 H CA -0.509 55.548 56.048 0.016 0.000 1.346 199 H CB 0.986 30.655 29.762 -0.155 0.000 1.438 199 H HN 0.645 nan 8.280 nan 0.000 0.473 200 A N 5.800 128.780 122.820 0.267 0.000 2.621 200 A HA 0.272 4.591 4.320 -0.001 0.000 0.329 200 A C -0.391 177.299 177.584 0.175 0.000 1.458 200 A CA -0.544 51.633 52.037 0.233 0.000 1.052 200 A CB 0.044 19.134 19.000 0.151 0.000 1.142 200 A HN 0.858 nan 8.150 nan 0.000 0.523 201 E N 1.353 121.718 120.200 0.275 0.000 2.293 201 E HA 0.155 4.504 4.350 -0.001 0.000 0.270 201 E C -0.969 175.727 176.600 0.160 0.000 0.879 201 E CA -1.022 55.491 56.400 0.187 0.000 0.756 201 E CB 1.700 31.544 29.700 0.239 0.000 1.208 201 E HN 0.584 nan 8.360 nan 0.000 0.428 202 N N 1.764 120.524 118.700 0.100 0.000 2.400 202 N HA 0.004 4.744 4.740 -0.001 0.000 0.267 202 N C 0.809 176.377 175.510 0.096 0.000 1.208 202 N CA 0.238 53.340 53.050 0.087 0.000 0.951 202 N CB 1.066 39.583 38.487 0.050 0.000 1.227 202 N HN 0.762 nan 8.380 nan 0.000 0.488 203 G N 3.211 112.077 108.800 0.110 0.000 2.422 203 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 203 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 203 G C 0.995 175.945 174.900 0.084 0.000 1.146 203 G CA 0.492 45.652 45.100 0.101 0.000 0.769 203 G HN 0.535 nan 8.290 nan 0.000 0.547 204 D N 0.388 120.836 120.400 0.080 0.000 2.117 204 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 204 D C 2.650 179.019 176.300 0.115 0.000 0.987 204 D CA 0.766 54.818 54.000 0.086 0.000 0.829 204 D CB -0.241 40.599 40.800 0.066 0.000 0.961 204 D HN 0.315 nan 8.370 nan 0.000 0.460 205 M N -0.049 119.602 119.600 0.085 0.000 2.132 205 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 205 M C 2.253 178.639 176.300 0.142 0.000 1.065 205 M CA 0.831 56.183 55.300 0.087 0.000 1.122 205 M CB -0.183 32.436 32.600 0.032 0.000 1.365 205 M HN -0.092 nan 8.290 nan 0.000 0.411 206 V N 0.745 120.726 119.914 0.112 0.000 2.255 206 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 206 V C 2.371 178.538 176.094 0.122 0.000 1.051 206 V CA 2.068 64.435 62.300 0.111 0.000 1.018 206 V CB -0.815 31.067 31.823 0.097 0.000 0.641 206 V HN 0.466 nan 8.190 nan 0.000 0.445 207 K N -1.241 119.219 120.400 0.100 0.000 2.032 207 K HA -0.288 4.032 4.320 -0.001 0.000 0.209 207 K C 2.028 178.685 176.600 0.096 0.000 1.048 207 K CA 2.380 58.703 56.287 0.061 0.000 0.927 207 K CB -0.365 32.159 32.500 0.040 0.000 0.712 207 K HN 0.550 nan 8.250 nan 0.000 0.441 208 W N 0.666 121.961 121.300 -0.009 0.000 2.355 208 W HA -0.236 4.423 4.660 -0.001 0.000 0.309 208 W C 2.178 178.699 176.519 0.002 0.000 1.206 208 W CA 1.738 59.079 57.345 -0.007 0.000 1.284 208 W CB -0.191 29.267 29.460 -0.003 0.000 1.145 208 W HN 0.139 nan 8.180 nan 0.000 0.502 209 M N 0.138 120.002 119.600 0.441 0.000 2.229 209 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 209 M C 1.796 178.180 176.300 0.140 0.000 1.063 209 M CA 1.664 57.159 55.300 0.325 0.000 1.114 209 M CB -0.783 31.985 32.600 0.279 0.000 1.387 209 M HN 0.090 nan 8.290 nan 0.000 0.420 210 I N -0.353 120.288 120.570 0.118 0.000 2.179 210 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 210 I C 2.027 178.107 176.117 -0.063 0.000 1.088 210 I CA 1.530 62.888 61.300 0.095 0.000 1.357 210 I CB -0.441 37.570 38.000 0.019 0.000 1.051 210 I HN 0.346 nan 8.210 nan 0.000 0.409 211 E N 0.681 120.786 120.200 -0.158 0.000 2.110 211 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 211 E C 2.309 178.735 176.600 -0.291 0.000 0.988 211 E CA 1.228 57.477 56.400 -0.251 0.000 0.804 211 E CB -0.174 29.332 29.700 -0.324 0.000 0.745 211 E HN 0.518 nan 8.360 nan 0.000 0.458 212 A N 0.871 123.473 122.820 -0.362 0.000 1.902 212 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 212 A C 2.141 179.647 177.584 -0.130 0.000 1.181 212 A CA 1.025 52.870 52.037 -0.320 0.000 0.623 212 A CB -0.513 18.298 19.000 -0.314 0.000 0.818 212 A HN 0.135 nan 8.150 nan 0.000 0.443 213 L N -0.964 120.231 121.223 -0.047 0.000 2.044 213 L HA -0.170 4.170 4.340 -0.001 0.000 0.205 213 L C 2.602 179.441 176.870 -0.051 0.000 1.075 213 L CA 1.560 56.394 54.840 -0.010 0.000 0.747 213 L CB -0.546 41.589 42.059 0.126 0.000 0.903 213 L HN 0.443 nan 8.230 nan 0.000 0.435 214 E N -0.110 120.050 120.200 -0.066 0.000 2.110 214 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 214 E C 1.953 178.493 176.600 -0.100 0.000 0.988 214 E CA 1.309 57.647 56.400 -0.103 0.000 0.804 214 E CB -0.022 29.581 29.700 -0.162 0.000 0.745 214 E HN 0.340 nan 8.360 nan 0.000 0.458 215 E N 1.290 121.420 120.200 -0.116 0.000 2.209 215 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 215 E C 1.532 178.084 176.600 -0.081 0.000 0.993 215 E CA 1.428 57.764 56.400 -0.107 0.000 0.819 215 E CB -0.015 29.602 29.700 -0.138 0.000 0.745 215 E HN 0.262 nan 8.360 nan 0.000 0.477 216 Q N -1.137 118.614 119.800 -0.082 0.000 2.360 216 Q HA 0.187 4.527 4.340 -0.001 0.000 0.202 216 Q C 0.773 176.727 176.000 -0.076 0.000 0.915 216 Q CA 0.372 56.133 55.803 -0.071 0.000 0.943 216 Q CB 0.556 29.250 28.738 -0.073 0.000 1.064 216 Q HN 0.464 nan 8.270 nan 0.000 0.511 217 G N 1.279 110.034 108.800 -0.075 0.000 2.147 217 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 217 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 217 G C 0.039 174.886 174.900 -0.089 0.000 1.005 217 G CA -0.136 44.928 45.100 -0.060 0.000 0.713 217 G HN 0.312 nan 8.290 nan 0.000 0.515 218 L N 1.936 123.056 121.223 -0.172 0.000 2.422 218 L HA 0.355 4.695 4.340 -0.001 0.000 0.256 218 L C 1.673 178.476 176.870 -0.111 0.000 1.202 218 L CA 0.386 54.971 54.840 -0.426 0.000 1.119 218 L CB 0.145 41.705 42.059 -0.832 0.000 1.383 218 L HN 0.375 nan 8.230 nan 0.000 0.411 219 T N -4.807 109.817 114.554 0.116 0.000 2.985 219 T HA 0.121 4.471 4.350 -0.001 0.000 0.254 219 T C 0.609 175.620 174.700 0.518 0.000 1.021 219 T CA -0.504 61.789 62.100 0.321 0.000 0.957 219 T CB 0.213 69.144 68.868 0.105 0.000 1.047 219 T HN 0.173 nan 8.240 nan 0.000 0.511 220 D N 1.836 122.530 120.400 0.490 0.000 2.390 220 D HA 0.413 5.053 4.640 -0.001 0.000 0.236 220 D C 1.594 178.155 176.300 0.435 0.000 1.189 220 D CA 0.418 54.691 54.000 0.455 0.000 0.887 220 D CB 0.866 41.914 40.800 0.414 0.000 1.198 220 D HN 0.251 nan 8.370 nan 0.000 0.444 221 A N 1.977 124.967 122.820 0.282 0.000 1.948 221 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 221 A C 2.018 179.633 177.584 0.051 0.000 1.177 221 A CA 1.554 53.680 52.037 0.148 0.000 0.636 221 A CB -1.079 17.928 19.000 0.012 0.000 0.815 221 A HN 0.740 nan 8.150 nan 0.000 0.449 222 Y N -0.807 119.441 120.300 -0.086 0.000 2.256 222 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 222 Y C 1.751 177.406 175.900 -0.409 0.000 1.155 222 Y CA 1.861 59.808 58.100 -0.254 0.000 1.203 222 Y CB -0.430 37.822 38.460 -0.348 0.000 0.980 222 Y HN 0.415 nan 8.280 nan 0.000 0.530 223 Y N -1.177 118.935 120.300 -0.313 0.000 2.578 223 Y HA -0.092 4.458 4.550 -0.001 0.000 0.297 223 Y C 2.341 177.552 175.900 -1.147 0.000 1.176 223 Y CA 1.003 58.744 58.100 -0.598 0.000 1.315 223 Y CB -0.555 37.741 38.460 -0.273 0.000 1.031 223 Y HN 0.346 nan 8.280 nan 0.000 0.524 224 H N -0.354 118.032 119.070 -1.140 0.000 2.353 224 H HA -0.102 4.453 4.556 -0.001 0.000 0.300 224 H C 2.384 177.443 175.328 -0.449 0.000 1.090 224 H CA 1.770 57.297 56.048 -0.867 0.000 1.327 224 H CB -0.463 29.083 29.762 -0.359 0.000 1.383 224 H HN 0.274 nan 8.280 nan 0.000 0.508 225 G N -0.060 108.411 108.800 -0.548 0.000 2.404 225 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.215 225 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.215 225 G C 1.817 176.467 174.900 -0.416 0.000 1.174 225 G CA 1.154 45.965 45.100 -0.481 0.000 0.780 225 G HN 0.391 nan 8.290 nan 0.000 0.537 226 V N 1.999 121.636 119.914 -0.461 0.000 2.469 226 V HA -0.204 3.915 4.120 -0.001 0.000 0.251 226 V C 3.184 179.196 176.094 -0.138 0.000 1.064 226 V CA 2.220 64.367 62.300 -0.254 0.000 1.066 226 V CB -0.589 31.154 31.823 -0.134 0.000 0.667 226 V HN 0.614 nan 8.190 nan 0.000 0.461 227 S N 1.529 117.120 115.700 -0.182 0.000 2.447 227 S HA -0.150 4.319 4.470 -0.001 0.000 0.233 227 S C 1.178 175.755 174.600 -0.039 0.000 1.006 227 S CA 0.769 58.943 58.200 -0.043 0.000 0.957 227 S CB -0.187 63.034 63.200 0.034 0.000 0.773 227 S HN 0.820 nan 8.310 nan 0.000 0.507 228 R N 0.497 120.920 120.500 -0.128 0.000 2.754 228 R HA 0.405 4.745 4.340 -0.001 0.000 0.255 228 R C -3.357 172.874 176.300 -0.115 0.000 1.723 228 R CA -1.533 54.509 56.100 -0.097 0.000 1.596 228 R CB 0.160 30.398 30.300 -0.103 0.000 1.424 228 R HN 0.220 nan 8.270 nan 0.000 0.662 229 P HA 0.087 nan 4.420 nan 0.000 0.271 229 P C 0.502 177.758 177.300 -0.073 0.000 1.233 229 P CA -0.145 62.905 63.100 -0.084 0.000 0.789 229 P CB 0.988 32.653 31.700 -0.058 0.000 0.951 230 S N 0.773 116.429 115.700 -0.074 0.000 2.420 230 S HA -0.179 4.290 4.470 -0.001 0.000 0.237 230 S C 1.843 176.405 174.600 -0.065 0.000 1.023 230 S CA 0.900 59.055 58.200 -0.075 0.000 0.991 230 S CB -0.930 62.230 63.200 -0.068 0.000 0.792 230 S HN 0.530 nan 8.310 nan 0.000 0.488 231 I N 1.302 121.841 120.570 -0.052 0.000 2.454 231 I HA -0.146 4.024 4.170 -0.001 0.000 0.254 231 I C 1.788 177.879 176.117 -0.043 0.000 1.156 231 I CA 0.892 62.165 61.300 -0.046 0.000 1.433 231 I CB -0.010 37.967 38.000 -0.038 0.000 1.082 231 I HN 0.131 nan 8.210 nan 0.000 0.432 232 V N 0.561 120.453 119.914 -0.038 0.000 2.323 232 V HA -0.258 3.862 4.120 -0.001 0.000 0.244 232 V C 2.381 178.462 176.094 -0.021 0.000 1.041 232 V CA 2.062 64.350 62.300 -0.022 0.000 1.025 232 V CB -0.644 31.173 31.823 -0.010 0.000 0.656 232 V HN 0.465 nan 8.190 nan 0.000 0.451 233 E N 0.278 120.453 120.200 -0.041 0.000 2.110 233 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 233 E C 2.251 178.795 176.600 -0.093 0.000 0.988 233 E CA 1.252 57.615 56.400 -0.061 0.000 0.804 233 E CB -0.319 29.324 29.700 -0.095 0.000 0.745 233 E HN 0.600 nan 8.360 nan 0.000 0.458 234 G N 1.330 110.078 108.800 -0.087 0.000 2.421 234 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.216 234 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.216 234 G C 1.491 176.340 174.900 -0.084 0.000 1.171 234 G CA 0.735 45.778 45.100 -0.096 0.000 0.775 234 G HN 0.230 nan 8.290 nan 0.000 0.543 235 E N 1.225 121.393 120.200 -0.054 0.000 2.058 235 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 235 E C 2.822 179.408 176.600 -0.023 0.000 0.997 235 E CA 1.390 57.769 56.400 -0.034 0.000 0.801 235 E CB -0.464 29.224 29.700 -0.021 0.000 0.746 235 E HN 0.271 nan 8.360 nan 0.000 0.450 236 A N 0.251 123.063 122.820 -0.013 0.000 1.898 236 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 236 A C 2.480 180.065 177.584 0.001 0.000 1.181 236 A CA 2.158 54.210 52.037 0.025 0.000 0.620 236 A CB -0.986 18.053 19.000 0.065 0.000 0.819 236 A HN 0.369 nan 8.150 nan 0.000 0.442 237 T N 0.266 114.740 114.554 -0.133 0.000 2.684 237 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 237 T C 1.911 176.502 174.700 -0.183 0.000 1.036 237 T CA 1.797 63.667 62.100 -0.382 0.000 1.148 237 T CB -0.506 67.998 68.868 -0.607 0.000 0.863 237 T HN 0.714 nan 8.240 nan 0.000 0.436 238 N N 0.782 119.417 118.700 -0.110 0.000 2.104 238 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 238 N C 1.966 177.487 175.510 0.019 0.000 1.024 238 N CA 1.302 54.327 53.050 -0.041 0.000 0.853 238 N CB -0.121 38.341 38.487 -0.041 0.000 1.008 238 N HN 0.320 nan 8.380 nan 0.000 0.424 239 R N -0.188 120.332 120.500 0.032 0.000 2.081 239 R HA -0.033 4.306 4.340 -0.001 0.000 0.235 239 R C 2.024 178.385 176.300 0.102 0.000 1.131 239 R CA 1.441 57.577 56.100 0.060 0.000 0.960 239 R CB -0.433 29.902 30.300 0.058 0.000 0.856 239 R HN 0.304 nan 8.270 nan 0.000 0.436 240 A N 0.965 123.882 122.820 0.162 0.000 1.933 240 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 240 A C 2.150 179.874 177.584 0.235 0.000 1.175 240 A CA 1.390 53.571 52.037 0.241 0.000 0.628 240 A CB -0.487 18.781 19.000 0.446 0.000 0.814 240 A HN 0.386 nan 8.150 nan 0.000 0.444 241 I N -0.479 120.252 120.570 0.269 0.000 2.142 241 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 241 I C 2.609 178.774 176.117 0.081 0.000 1.078 241 I CA 1.812 63.219 61.300 0.178 0.000 1.343 241 I CB -0.764 37.318 38.000 0.137 0.000 1.046 241 I HN 0.257 nan 8.210 nan 0.000 0.405 242 T N 1.607 116.202 114.554 0.068 0.000 2.699 242 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 242 T C 1.922 176.653 174.700 0.051 0.000 1.036 242 T CA 1.406 63.534 62.100 0.048 0.000 1.147 242 T CB -0.413 68.479 68.868 0.041 0.000 0.862 242 T HN 0.245 nan 8.240 nan 0.000 0.446 243 L N 0.703 121.964 121.223 0.063 0.000 2.017 243 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 243 L C 3.095 179.997 176.870 0.052 0.000 1.073 243 L CA 1.310 56.186 54.840 0.060 0.000 0.745 243 L CB -0.744 41.355 42.059 0.067 0.000 0.894 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 A N -0.417 122.423 122.820 0.033 0.000 1.933 244 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 244 A C 2.365 179.930 177.584 -0.031 0.000 1.175 244 A CA 2.197 54.229 52.037 -0.009 0.000 0.628 244 A CB -0.833 18.135 19.000 -0.053 0.000 0.814 244 A HN 0.399 nan 8.150 nan 0.000 0.444 245 T N -0.242 114.302 114.554 -0.016 0.000 2.674 245 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 245 T C 2.017 176.722 174.700 0.008 0.000 1.039 245 T CA 1.939 64.018 62.100 -0.034 0.000 1.150 245 T CB -0.642 68.219 68.868 -0.012 0.000 0.864 245 T HN 0.520 nan 8.240 nan 0.000 0.427 246 T N 2.127 116.727 114.554 0.077 0.000 2.737 246 T HA -0.041 4.308 4.350 -0.001 0.000 0.269 246 T C 1.588 176.478 174.700 0.318 0.000 1.040 246 T CA 0.991 63.195 62.100 0.174 0.000 1.142 246 T CB -0.177 68.758 68.868 0.112 0.000 0.861 246 T HN 0.206 nan 8.240 nan 0.000 0.456 247 M N 0.671 120.397 119.600 0.209 0.000 2.428 247 M HA 0.208 4.687 4.480 -0.001 0.000 0.239 247 M C 0.564 176.894 176.300 0.049 0.000 1.121 247 M CA 0.102 55.587 55.300 0.307 0.000 1.019 247 M CB -0.767 31.961 32.600 0.213 0.000 1.485 247 M HN 0.149 nan 8.290 nan 0.000 0.484 248 D N 2.243 122.486 120.400 -0.262 0.000 2.686 248 D HA -0.143 4.497 4.640 -0.001 0.000 0.235 248 D C -0.973 175.157 176.300 -0.283 0.000 1.160 248 D CA 0.802 54.472 54.000 -0.550 0.000 0.645 248 D CB -0.620 39.309 40.800 -1.451 0.000 1.039 248 D HN 0.232 nan 8.370 nan 0.000 0.423 249 T N 1.440 115.906 114.554 -0.146 0.000 2.786 249 T HA 0.526 4.875 4.350 -0.001 0.000 0.283 249 T C -2.401 172.229 174.700 -0.116 0.000 0.992 249 T CA -1.298 60.751 62.100 -0.084 0.000 0.954 249 T CB 1.989 70.848 68.868 -0.015 0.000 0.934 249 T HN -0.053 nan 8.240 nan 0.000 0.440 250 P HA 0.271 nan 4.420 nan 0.000 0.265 250 P C -0.712 176.497 177.300 -0.151 0.000 1.187 250 P CA -0.187 62.822 63.100 -0.152 0.000 0.766 250 P CB 0.546 32.215 31.700 -0.052 0.000 0.820 251 I N 2.722 123.138 120.570 -0.257 0.000 2.656 251 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 251 I C -1.605 174.307 176.117 -0.341 0.000 1.144 251 I CA -1.170 59.947 61.300 -0.304 0.000 1.038 251 I CB 1.611 39.367 38.000 -0.406 0.000 1.244 251 I HN 0.145 nan 8.210 nan 0.000 0.420 252 L N 7.337 128.395 121.223 -0.275 0.000 2.313 252 L HA 0.561 4.900 4.340 -0.001 0.000 0.283 252 L C -1.414 175.270 176.870 -0.309 0.000 1.013 252 L CA -0.355 54.388 54.840 -0.162 0.000 0.816 252 L CB 1.294 43.351 42.059 -0.002 0.000 1.236 252 L HN 0.464 nan 8.230 nan 0.000 0.419 253 F N 4.882 124.860 119.950 0.047 0.000 2.411 253 F HA 0.399 4.926 4.527 -0.001 0.000 0.355 253 F C 0.470 176.267 175.800 -0.005 0.000 1.117 253 F CA -0.730 57.278 58.000 0.013 0.000 1.139 253 F CB 1.407 40.422 39.000 0.024 0.000 1.120 253 F HN 0.229 nan 8.300 nan 0.000 0.493 254 V N 0.767 120.717 119.914 0.062 0.000 2.904 254 V HA 0.314 4.433 4.120 -0.001 0.000 0.305 254 V C -0.220 175.705 176.094 -0.282 0.000 1.067 254 V CA -1.141 61.081 62.300 -0.129 0.000 1.044 254 V CB 0.746 32.419 31.823 -0.250 0.000 1.050 254 V HN 0.936 nan 8.190 nan 0.000 0.475 255 H N 0.115 119.217 119.070 0.053 0.000 1.968 255 H HA -0.103 4.453 4.556 -0.001 0.000 0.317 255 H C -0.460 174.741 175.328 -0.212 0.000 0.854 255 H CA 0.365 56.397 56.048 -0.027 0.000 1.048 255 H CB -2.511 27.270 29.762 0.032 0.000 1.569 255 H HN 0.634 nan 8.280 nan 0.000 0.301 256 V N 1.695 121.547 119.914 -0.103 0.000 2.498 256 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 256 V C 1.187 177.022 176.094 -0.431 0.000 1.048 256 V CA 0.385 62.581 62.300 -0.174 0.000 0.967 256 V CB 1.617 33.482 31.823 0.071 0.000 0.988 256 V HN 0.943 nan 8.190 nan 0.000 0.473 257 S N 1.109 116.529 115.700 -0.467 0.000 2.820 257 S HA 0.155 4.625 4.470 -0.001 0.000 0.265 257 S C 0.438 174.881 174.600 -0.260 0.000 1.043 257 S CA 0.171 58.025 58.200 -0.575 0.000 1.245 257 S CB 0.464 62.948 63.200 -1.194 0.000 1.187 257 S HN 0.675 nan 8.310 nan 0.000 0.673 258 S N 2.235 117.832 115.700 -0.171 0.000 2.462 258 S HA 0.598 5.068 4.470 -0.001 0.000 0.294 258 S C -2.007 172.567 174.600 -0.044 0.000 1.144 258 S CA -1.510 56.629 58.200 -0.103 0.000 1.088 258 S CB 1.320 64.454 63.200 -0.111 0.000 1.009 258 S HN 0.006 nan 8.310 nan 0.000 0.484 259 P HA -0.109 nan 4.420 nan 0.000 0.215 259 P C 1.013 178.295 177.300 -0.030 0.000 1.153 259 P CA 1.230 64.325 63.100 -0.009 0.000 0.853 259 P CB 0.118 31.814 31.700 -0.007 0.000 0.788 260 Q N -0.748 119.025 119.800 -0.046 0.000 2.167 260 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 260 Q C 2.225 178.176 176.000 -0.081 0.000 0.970 260 Q CA 1.728 57.497 55.803 -0.057 0.000 0.855 260 Q CB -1.124 27.581 28.738 -0.056 0.000 0.911 260 Q HN 0.191 nan 8.270 nan 0.000 0.438 261 A N 0.682 123.443 122.820 -0.098 0.000 1.872 261 A HA -0.015 4.305 4.320 -0.001 0.000 0.214 261 A C 2.282 179.791 177.584 -0.124 0.000 1.187 261 A CA 1.443 53.390 52.037 -0.150 0.000 0.614 261 A CB -1.023 17.873 19.000 -0.174 0.000 0.826 261 A HN 0.367 nan 8.150 nan 0.000 0.442 262 A N -0.091 122.695 122.820 -0.056 0.000 1.940 262 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 262 A C 1.904 179.424 177.584 -0.108 0.000 1.176 262 A CA 1.875 53.867 52.037 -0.074 0.000 0.631 262 A CB -0.568 18.421 19.000 -0.018 0.000 0.814 262 A HN 0.659 nan 8.150 nan 0.000 0.446 263 E N -0.388 119.765 120.200 -0.079 0.000 2.031 263 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 263 E C 2.127 178.682 176.600 -0.075 0.000 0.994 263 E CA 1.849 58.206 56.400 -0.071 0.000 0.800 263 E CB -0.411 29.258 29.700 -0.053 0.000 0.752 263 E HN 0.632 nan 8.360 nan 0.000 0.447 264 V N -0.475 119.389 119.914 -0.083 0.000 2.515 264 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 264 V C 2.120 178.170 176.094 -0.074 0.000 1.058 264 V CA 1.332 63.586 62.300 -0.077 0.000 1.064 264 V CB -0.667 31.105 31.823 -0.086 0.000 0.675 264 V HN 0.187 nan 8.190 nan 0.000 0.461 265 I N 0.486 120.999 120.570 -0.096 0.000 2.179 265 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 265 I C 2.666 178.743 176.117 -0.067 0.000 1.088 265 I CA 2.139 63.402 61.300 -0.061 0.000 1.357 265 I CB -0.387 37.575 38.000 -0.064 0.000 1.051 265 I HN 0.323 nan 8.210 nan 0.000 0.409 266 K N 1.317 121.659 120.400 -0.096 0.000 2.057 266 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 266 K C 2.056 178.618 176.600 -0.064 0.000 1.049 266 K CA 1.708 57.940 56.287 -0.091 0.000 0.931 266 K CB -0.254 32.186 32.500 -0.100 0.000 0.714 266 K HN 0.337 nan 8.250 nan 0.000 0.440 267 Q N -0.483 119.284 119.800 -0.055 0.000 2.124 267 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 267 Q C 2.129 178.105 176.000 -0.040 0.000 0.977 267 Q CA 1.568 57.345 55.803 -0.043 0.000 0.850 267 Q CB -0.266 28.449 28.738 -0.038 0.000 0.901 267 Q HN 0.453 nan 8.270 nan 0.000 0.429 268 A N 1.095 123.890 122.820 -0.040 0.000 1.873 268 A HA -0.237 4.083 4.320 -0.001 0.000 0.215 268 A C 2.010 179.560 177.584 -0.058 0.000 1.186 268 A CA 1.390 53.402 52.037 -0.042 0.000 0.616 268 A CB -0.449 18.535 19.000 -0.027 0.000 0.823 268 A HN 0.325 nan 8.150 nan 0.000 0.442 269 Q N -0.849 118.915 119.800 -0.060 0.000 2.084 269 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 269 Q C 2.166 178.138 176.000 -0.048 0.000 0.978 269 Q CA 1.955 57.721 55.803 -0.062 0.000 0.844 269 Q CB -0.449 28.255 28.738 -0.056 0.000 0.898 269 Q HN 0.661 nan 8.270 nan 0.000 0.426 270 T N 1.097 115.625 114.554 -0.043 0.000 2.759 270 T HA -0.137 4.213 4.350 -0.001 0.000 0.269 270 T C 1.506 176.186 174.700 -0.033 0.000 1.042 270 T CA 1.161 63.240 62.100 -0.035 0.000 1.140 270 T CB -0.079 68.769 68.868 -0.033 0.000 0.864 270 T HN 0.213 nan 8.240 nan 0.000 0.455 271 K N 0.158 120.536 120.400 -0.037 0.000 2.442 271 K HA 0.098 4.418 4.320 -0.001 0.000 0.198 271 K C 1.573 178.147 176.600 -0.043 0.000 1.042 271 K CA 0.576 56.841 56.287 -0.036 0.000 0.958 271 K CB -0.025 32.453 32.500 -0.037 0.000 0.766 271 K HN 0.466 nan 8.250 nan 0.000 0.474 272 G N 1.120 109.890 108.800 -0.049 0.000 2.157 272 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.239 272 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.239 272 G C 0.031 174.882 174.900 -0.082 0.000 0.982 272 G CA -0.284 44.783 45.100 -0.054 0.000 0.650 272 G HN 0.121 nan 8.290 nan 0.000 0.527 273 L N 0.094 121.258 121.223 -0.098 0.000 2.439 273 L HA 0.324 4.663 4.340 -0.001 0.000 0.269 273 L C 1.116 177.863 176.870 -0.205 0.000 1.179 273 L CA -0.099 54.660 54.840 -0.136 0.000 0.828 273 L CB 0.585 42.574 42.059 -0.117 0.000 1.106 273 L HN 0.018 nan 8.230 nan 0.000 0.467 274 K N 2.388 122.628 120.400 -0.268 0.000 2.142 274 K HA 0.292 4.612 4.320 -0.001 0.000 0.250 274 K C -1.191 175.001 176.600 -0.680 0.000 1.148 274 K CA -0.163 55.837 56.287 -0.478 0.000 1.040 274 K CB 0.284 32.581 32.500 -0.339 0.000 1.569 274 K HN 0.258 nan 8.250 nan 0.000 0.361 275 V N 4.107 123.631 119.914 -0.650 0.000 2.444 275 V HA 0.347 4.467 4.120 -0.001 0.000 0.294 275 V C -0.751 175.055 176.094 -0.480 0.000 1.022 275 V CA -0.915 61.102 62.300 -0.471 0.000 0.850 275 V CB 0.557 32.307 31.823 -0.122 0.000 0.992 275 V HN 0.459 nan 8.190 nan 0.000 0.426 276 Y N 2.357 122.632 120.300 -0.041 0.000 2.567 276 Y HA 0.884 5.433 4.550 -0.001 0.000 0.333 276 Y C 0.367 176.314 175.900 0.078 0.000 1.106 276 Y CA -1.040 57.048 58.100 -0.019 0.000 1.157 276 Y CB 2.154 40.555 38.460 -0.098 0.000 1.277 276 Y HN 0.686 nan 8.280 nan 0.000 0.490 277 A N 1.104 124.109 122.820 0.308 0.000 2.520 277 A HA 0.537 4.856 4.320 -0.001 0.000 0.298 277 A C -1.629 176.159 177.584 0.340 0.000 1.051 277 A CA -0.753 51.499 52.037 0.359 0.000 0.690 277 A CB 1.915 21.173 19.000 0.430 0.000 1.281 277 A HN 0.731 nan 8.150 nan 0.000 0.402 278 E N 1.085 121.443 120.200 0.263 0.000 2.212 278 E HA 0.661 5.011 4.350 -0.001 0.000 0.268 278 E C -0.885 175.711 176.600 -0.005 0.000 0.902 278 E CA -0.268 56.226 56.400 0.156 0.000 0.779 278 E CB 1.926 31.722 29.700 0.161 0.000 1.172 278 E HN 0.611 nan 8.360 nan 0.000 0.409 279 T N 1.727 116.170 114.554 -0.186 0.000 2.888 279 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 279 T C -1.249 173.392 174.700 -0.098 0.000 1.063 279 T CA -0.357 61.549 62.100 -0.324 0.000 1.010 279 T CB 0.997 69.267 68.868 -0.997 0.000 1.214 279 T HN 0.638 nan 8.240 nan 0.000 0.533 280 C N 2.482 121.790 119.300 0.014 0.000 2.712 280 C HA 0.482 4.942 4.460 -0.001 0.000 0.308 280 C C -1.438 173.448 174.990 -0.174 0.000 1.201 280 C CA -1.201 57.784 59.018 -0.056 0.000 1.554 280 C CB 1.691 29.383 27.740 -0.081 0.000 2.117 280 C HN 0.674 nan 8.230 nan 0.000 0.480 281 P HA -0.235 nan 4.420 nan 0.000 0.216 281 P C 1.752 178.955 177.300 -0.162 0.000 1.154 281 P CA 1.648 64.644 63.100 -0.172 0.000 0.865 281 P CB -0.022 31.614 31.700 -0.107 0.000 0.789 282 Q N -0.885 118.826 119.800 -0.148 0.000 2.248 282 Q HA -0.218 4.121 4.340 -0.001 0.000 0.208 282 Q C 1.606 177.435 176.000 -0.284 0.000 0.984 282 Q CA 1.843 57.546 55.803 -0.167 0.000 0.875 282 Q CB -1.512 27.053 28.738 -0.287 0.000 0.910 282 Q HN 0.401 nan 8.270 nan 0.000 0.433 283 Y N 0.464 120.697 120.300 -0.112 0.000 2.516 283 Y HA 0.170 4.719 4.550 -0.001 0.000 0.291 283 Y C 2.534 178.305 175.900 -0.214 0.000 1.131 283 Y CA 0.452 58.459 58.100 -0.156 0.000 1.281 283 Y CB 0.091 38.436 38.460 -0.191 0.000 1.013 283 Y HN 0.286 nan 8.280 nan 0.000 0.554 284 A N -0.657 122.034 122.820 -0.216 0.000 2.044 284 A HA 0.144 4.463 4.320 -0.001 0.000 0.213 284 A C 1.744 179.253 177.584 -0.125 0.000 1.169 284 A CA 0.686 52.468 52.037 -0.425 0.000 0.724 284 A CB -0.291 18.027 19.000 -1.137 0.000 0.840 284 A HN 0.447 nan 8.150 nan 0.000 0.463 285 L N -1.180 120.007 121.223 -0.061 0.000 2.609 285 L HA 0.356 4.696 4.340 -0.001 0.000 0.230 285 L C -0.117 176.761 176.870 0.013 0.000 1.064 285 L CA 0.110 54.956 54.840 0.010 0.000 0.873 285 L CB 0.211 42.257 42.059 -0.023 0.000 1.139 285 L HN 0.143 nan 8.230 nan 0.000 0.490 286 L N -0.389 120.829 121.223 -0.008 0.000 2.342 286 L HA 0.508 4.847 4.340 -0.001 0.000 0.271 286 L C -0.084 176.762 176.870 -0.040 0.000 1.008 286 L CA -0.433 54.372 54.840 -0.057 0.000 0.818 286 L CB 2.007 43.996 42.059 -0.118 0.000 1.296 286 L HN 0.005 nan 8.230 nan 0.000 0.427 287 S N -1.703 113.962 115.700 -0.059 0.000 2.638 287 S HA 0.275 4.745 4.470 -0.001 0.000 0.302 287 S C 0.252 174.822 174.600 -0.051 0.000 1.096 287 S CA -0.666 57.518 58.200 -0.026 0.000 0.953 287 S CB 1.742 64.946 63.200 0.006 0.000 1.107 287 S HN 0.740 nan 8.310 nan 0.000 0.503 288 D N 0.721 121.116 120.400 -0.008 0.000 2.378 288 D HA -0.022 4.617 4.640 -0.001 0.000 0.222 288 D C 1.599 177.938 176.300 0.066 0.000 0.980 288 D CA 0.920 54.926 54.000 0.010 0.000 0.907 288 D CB -0.553 40.247 40.800 0.000 0.000 0.899 288 D HN 0.618 nan 8.370 nan 0.000 0.527 289 A N 0.490 123.339 122.820 0.048 0.000 2.070 289 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 289 A C 2.104 179.697 177.584 0.016 0.000 1.159 289 A CA 0.705 52.796 52.037 0.091 0.000 0.656 289 A CB -0.693 18.394 19.000 0.145 0.000 0.800 289 A HN 0.289 nan 8.150 nan 0.000 0.453 290 I N 0.620 121.057 120.570 -0.222 0.000 3.001 290 I HA -0.111 4.059 4.170 -0.001 0.000 0.268 290 I C 2.213 178.116 176.117 -0.356 0.000 1.267 290 I CA 1.841 62.811 61.300 -0.550 0.000 1.472 290 I CB -0.202 37.280 38.000 -0.863 0.000 1.089 290 I HN 0.448 nan 8.210 nan 0.000 0.468 291 T N -1.671 112.831 114.554 -0.087 0.000 3.129 291 T HA 0.159 4.508 4.350 -0.001 0.000 0.251 291 T C 0.703 175.467 174.700 0.108 0.000 1.117 291 T CA -0.272 61.864 62.100 0.060 0.000 1.034 291 T CB -0.232 68.694 68.868 0.096 0.000 0.968 291 T HN 0.466 nan 8.240 nan 0.000 0.526 292 R N -0.476 120.080 120.500 0.093 0.000 2.734 292 R HA 0.673 5.013 4.340 -0.001 0.000 0.271 292 R C -0.359 176.046 176.300 0.174 0.000 1.021 292 R CA -0.847 55.302 56.100 0.082 0.000 0.893 292 R CB 0.237 30.495 30.300 -0.070 0.000 1.244 292 R HN 0.224 nan 8.270 nan 0.000 0.464 293 C N -0.583 118.820 119.300 0.171 0.000 2.480 293 C HA 0.589 5.048 4.460 -0.001 0.000 0.344 293 C C 0.585 175.646 174.990 0.119 0.000 1.380 293 C CA -0.077 59.071 59.018 0.216 0.000 2.386 293 C CB -0.345 27.561 27.740 0.277 0.000 2.210 293 C HN 0.952 nan 8.230 nan 0.000 0.640 304 V N 0.106 120.084 119.914 0.106 0.000 2.370 304 V HA 0.247 4.366 4.120 -0.001 0.000 0.252 304 V C 1.544 177.794 176.094 0.259 0.000 1.068 304 V CA 2.181 64.565 62.300 0.139 0.000 1.061 304 V CB -1.121 30.818 31.823 0.194 0.000 0.656 304 V HN 0.664 nan 8.190 nan 0.000 0.455 305 G N -0.822 108.121 108.800 0.237 0.000 3.122 305 G HA2 0.654 4.614 3.960 -0.001 0.000 0.180 305 G HA3 0.654 4.614 3.960 -0.001 0.000 0.180 305 G C -0.587 174.399 174.900 0.143 0.000 1.279 305 G CA -1.061 44.167 45.100 0.214 0.000 0.987 305 G HN 0.296 nan 8.290 nan 0.000 0.589 306 I N 1.119 121.685 120.570 -0.006 0.000 2.441 306 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 306 I C -0.251 175.908 176.117 0.070 0.000 1.049 306 I CA -0.389 60.911 61.300 -0.001 0.000 1.381 306 I CB 1.316 39.264 38.000 -0.087 0.000 1.409 306 I HN 0.246 nan 8.210 nan 0.000 0.523 307 D N 6.667 127.139 120.400 0.121 0.000 2.368 307 D HA -0.005 4.635 4.640 -0.001 0.000 0.268 307 D C 0.970 177.303 176.300 0.056 0.000 1.298 307 D CA 0.404 54.462 54.000 0.096 0.000 0.938 307 D CB 0.749 41.615 40.800 0.110 0.000 1.101 307 D HN 0.421 nan 8.370 nan 0.000 0.509 308 L N 2.924 124.161 121.223 0.023 0.000 2.201 308 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 308 L C 2.380 179.208 176.870 -0.070 0.000 1.105 308 L CA 1.048 55.828 54.840 -0.100 0.000 0.775 308 L CB -0.465 41.481 42.059 -0.188 0.000 0.913 308 L HN 0.410 nan 8.230 nan 0.000 0.440 309 S N -1.116 114.661 115.700 0.128 0.000 2.515 309 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 309 S C 1.994 176.662 174.600 0.114 0.000 0.987 309 S CA 0.823 59.151 58.200 0.214 0.000 0.936 309 S CB -0.290 63.031 63.200 0.201 0.000 0.766 309 S HN 0.516 nan 8.310 nan 0.000 0.528 310 S N 0.881 116.626 115.700 0.076 0.000 2.528 310 S HA 0.299 4.769 4.470 -0.001 0.000 0.219 310 S C 0.599 175.238 174.600 0.065 0.000 0.985 310 S CA -0.565 57.680 58.200 0.076 0.000 0.914 310 S CB -0.748 62.506 63.200 0.091 0.000 0.776 310 S HN 0.559 nan 8.310 nan 0.000 0.526 311 I N 3.253 123.840 120.570 0.027 0.000 2.556 311 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 311 I C 0.103 176.243 176.117 0.039 0.000 1.114 311 I CA -0.277 61.036 61.300 0.022 0.000 1.418 311 I CB 0.853 38.809 38.000 -0.073 0.000 1.394 311 I HN 0.161 nan 8.210 nan 0.000 0.552 312 S N 5.263 121.008 115.700 0.075 0.000 2.646 312 S HA 0.229 4.699 4.470 -0.001 0.000 0.276 312 S C 0.087 174.751 174.600 0.105 0.000 1.222 312 S CA -0.622 57.629 58.200 0.084 0.000 1.014 312 S CB 1.209 64.456 63.200 0.080 0.000 0.991 312 S HN 0.626 nan 8.310 nan 0.000 0.533 313 E N 0.271 120.537 120.200 0.110 0.000 2.271 313 E HA -0.152 4.198 4.350 -0.001 0.000 0.223 313 E C -0.257 176.406 176.600 0.105 0.000 1.223 313 E CA 0.748 57.228 56.400 0.134 0.000 0.704 313 E CB -1.973 27.840 29.700 0.189 0.000 1.194 313 E HN 0.772 nan 8.360 nan 0.000 0.375 314 S N -2.445 113.315 115.700 0.100 0.000 2.745 314 S HA 0.707 5.177 4.470 -0.001 0.000 0.306 314 S C -2.201 172.464 174.600 0.108 0.000 1.137 314 S CA -1.428 56.827 58.200 0.092 0.000 0.900 314 S CB 2.605 65.767 63.200 -0.063 0.000 1.176 314 S HN -0.240 nan 8.310 nan 0.000 0.520 315 P HA -0.001 nan 4.420 nan 0.000 0.221 315 P C 0.882 178.387 177.300 0.343 0.000 1.145 315 P CA 1.265 64.490 63.100 0.209 0.000 0.795 315 P CB -0.135 31.691 31.700 0.211 0.000 0.775 316 F N -0.408 119.540 119.950 -0.003 0.000 2.128 316 F HA -0.150 4.376 4.527 -0.001 0.000 0.295 316 F C 2.499 178.293 175.800 -0.011 0.000 1.100 316 F CA 1.432 59.412 58.000 -0.034 0.000 1.260 316 F CB -0.921 38.050 39.000 -0.049 0.000 1.009 316 F HN 0.015 nan 8.300 nan 0.000 0.476 317 T N -3.141 111.551 114.554 0.229 0.000 2.978 317 T HA -0.011 4.339 4.350 -0.001 0.000 0.262 317 T C 0.800 175.575 174.700 0.126 0.000 1.063 317 T CA 0.606 62.792 62.100 0.143 0.000 1.140 317 T CB -0.187 68.754 68.868 0.122 0.000 0.886 317 T HN 0.012 nan 8.240 nan 0.000 0.470 318 N N 2.178 120.963 118.700 0.143 0.000 2.818 318 N HA 0.241 4.980 4.740 -0.001 0.000 0.301 318 N C -2.160 173.439 175.510 0.148 0.000 1.821 318 N CA -1.233 51.900 53.050 0.138 0.000 0.930 318 N CB 1.743 40.318 38.487 0.147 0.000 1.263 318 N HN 0.345 nan 8.380 nan 0.000 0.487 319 P HA -0.117 nan 4.420 nan 0.000 0.218 319 P C 0.497 177.881 177.300 0.141 0.000 1.148 319 P CA 1.219 64.421 63.100 0.170 0.000 0.822 319 P CB 0.548 32.371 31.700 0.205 0.000 0.784 320 D N -0.229 120.245 120.400 0.122 0.000 2.144 320 D HA -0.114 4.526 4.640 -0.001 0.000 0.199 320 D C 0.701 177.075 176.300 0.124 0.000 0.984 320 D CA 1.219 55.282 54.000 0.106 0.000 0.834 320 D CB -0.908 39.946 40.800 0.091 0.000 0.955 320 D HN 0.187 nan 8.370 nan 0.000 0.465 321 D N 0.007 120.498 120.400 0.152 0.000 2.374 321 D HA 0.098 4.738 4.640 -0.001 0.000 0.240 321 D C 0.690 177.120 176.300 0.217 0.000 1.229 321 D CA -0.068 54.049 54.000 0.195 0.000 0.895 321 D CB 0.346 41.288 40.800 0.237 0.000 1.046 321 D HN -0.055 nan 8.370 nan 0.000 0.498 322 R N 2.438 123.077 120.500 0.231 0.000 2.276 322 R HA -0.019 4.321 4.340 -0.001 0.000 0.203 322 R C 0.965 177.465 176.300 0.332 0.000 1.017 322 R CA 0.374 56.620 56.100 0.244 0.000 1.010 322 R CB 0.089 30.521 30.300 0.219 0.000 0.900 322 R HN 0.404 nan 8.270 nan 0.000 0.469 323 F N 0.183 120.267 119.950 0.223 0.000 2.727 323 F HA 0.221 4.747 4.527 -0.001 0.000 0.302 323 F C 1.540 177.470 175.800 0.217 0.000 1.097 323 F CA -0.405 57.753 58.000 0.263 0.000 1.330 323 F CB 0.187 39.407 39.000 0.367 0.000 1.084 323 F HN -0.152 nan 8.300 nan 0.000 0.578 324 I N -0.303 120.326 120.570 0.099 0.000 2.756 324 I HA -0.104 4.066 4.170 -0.001 0.000 0.262 324 I C 2.337 178.226 176.117 -0.381 0.000 1.225 324 I CA 1.236 62.365 61.300 -0.284 0.000 1.472 324 I CB -0.504 37.417 38.000 -0.132 0.000 1.094 324 I HN 0.204 nan 8.210 nan 0.000 0.454 325 G N 0.013 108.708 108.800 -0.176 0.000 2.470 325 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.220 325 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.220 325 G C 1.724 176.475 174.900 -0.250 0.000 1.121 325 G CA 0.852 45.904 45.100 -0.080 0.000 0.766 325 G HN 0.553 nan 8.290 nan 0.000 0.553 326 S N 0.759 116.139 115.700 -0.535 0.000 2.419 326 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 326 S C 2.011 176.271 174.600 -0.568 0.000 1.019 326 S CA 1.421 59.245 58.200 -0.628 0.000 0.982 326 S CB -0.259 62.264 63.200 -1.129 0.000 0.789 326 S HN 0.475 nan 8.310 nan 0.000 0.490 327 K N 0.250 120.152 120.400 -0.832 0.000 2.211 327 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 327 K C 0.552 176.675 176.600 -0.795 0.000 1.047 327 K CA 1.584 57.231 56.287 -1.065 0.000 0.935 327 K CB -0.303 31.212 32.500 -1.641 0.000 0.728 327 K HN 0.684 nan 8.250 nan 0.000 0.452 328 Y N -0.165 120.003 120.300 -0.221 0.000 2.636 328 Y HA 0.233 4.782 4.550 -0.001 0.000 0.260 328 Y C 0.101 175.921 175.900 -0.133 0.000 1.177 328 Y CA -0.749 57.252 58.100 -0.164 0.000 1.209 328 Y CB 0.530 38.877 38.460 -0.188 0.000 1.166 328 Y HN -0.152 nan 8.280 nan 0.000 0.531 329 I N 2.726 123.241 120.570 -0.093 0.000 2.337 329 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 329 I C 0.502 176.551 176.117 -0.114 0.000 1.046 329 I CA -0.601 60.607 61.300 -0.153 0.000 1.324 329 I CB -0.426 37.384 38.000 -0.316 0.000 1.409 329 I HN 0.358 nan 8.210 nan 0.000 0.494 330 C N 3.186 122.484 119.300 -0.002 0.000 3.340 330 C HA 0.823 5.283 4.460 -0.001 0.000 0.333 330 C C -0.153 174.973 174.990 0.226 0.000 1.464 330 C CA -0.682 58.372 59.018 0.060 0.000 1.337 330 C CB 1.785 29.546 27.740 0.035 0.000 1.740 330 C HN 0.644 nan 8.230 nan 0.000 0.450 331 S N 2.515 118.298 115.700 0.139 0.000 2.647 331 S HA 0.718 5.188 4.470 -0.001 0.000 0.300 331 S C -2.759 171.752 174.600 -0.148 0.000 1.129 331 S CA -0.301 57.984 58.200 0.142 0.000 1.029 331 S CB 1.751 65.094 63.200 0.239 0.000 1.007 331 S HN 0.808 nan 8.310 nan 0.000 0.484 332 P HA 0.311 nan 4.420 nan 0.000 0.272 332 P C -2.812 174.532 177.300 0.073 0.000 1.240 332 P CA -1.501 61.564 63.100 -0.058 0.000 0.791 332 P CB -0.543 31.038 31.700 -0.199 0.000 0.978 333 P HA 0.221 nan 4.420 nan 0.000 0.274 333 P C 0.203 177.594 177.300 0.153 0.000 1.237 333 P CA -0.223 62.932 63.100 0.092 0.000 0.793 333 P CB 0.444 32.062 31.700 -0.137 0.000 0.977 334 I N 2.153 122.821 120.570 0.165 0.000 2.683 334 I HA -0.025 4.144 4.170 -0.001 0.000 0.286 334 I C 1.518 177.665 176.117 0.049 0.000 1.175 334 I CA 0.456 61.839 61.300 0.137 0.000 1.429 334 I CB 0.124 38.148 38.000 0.039 0.000 1.371 334 I HN 0.122 nan 8.210 nan 0.000 0.569 335 R N 7.097 127.630 120.500 0.054 0.000 2.549 335 R HA 0.478 4.817 4.340 -0.001 0.000 0.267 335 R C -2.337 173.963 176.300 -0.001 0.000 1.045 335 R CA -2.243 53.855 56.100 -0.002 0.000 1.115 335 R CB -0.177 30.116 30.300 -0.011 0.000 1.121 335 R HN 0.228 nan 8.270 nan 0.000 0.543 336 P HA -0.010 nan 4.420 nan 0.000 0.271 336 P C -0.350 176.964 177.300 0.024 0.000 1.233 336 P CA -0.279 62.829 63.100 0.013 0.000 0.789 336 P CB 0.374 32.080 31.700 0.010 0.000 0.951 337 E N 0.522 120.743 120.200 0.035 0.000 2.452 337 E HA 0.264 4.614 4.350 -0.001 0.000 0.261 337 E C 1.249 177.872 176.600 0.038 0.000 0.987 337 E CA 1.708 58.132 56.400 0.040 0.000 0.926 337 E CB -0.725 29.002 29.700 0.045 0.000 0.934 337 E HN 0.689 nan 8.360 nan 0.000 0.452 338 G N 2.867 111.695 108.800 0.046 0.000 2.213 338 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 338 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 338 G C 1.099 176.027 174.900 0.047 0.000 0.992 338 G CA 0.394 45.522 45.100 0.047 0.000 0.632 338 G HN 0.571 nan 8.290 nan 0.000 0.511 339 T N 0.665 115.243 114.554 0.041 0.000 3.035 339 T HA 0.072 4.421 4.350 -0.001 0.000 0.259 339 T C 2.234 176.963 174.700 0.049 0.000 1.078 339 T CA 1.784 63.905 62.100 0.034 0.000 1.132 339 T CB -0.039 68.837 68.868 0.013 0.000 0.900 339 T HN 0.344 nan 8.240 nan 0.000 0.480 340 Q N 1.255 121.092 119.800 0.062 0.000 2.224 340 Q HA 0.110 4.449 4.340 -0.001 0.000 0.203 340 Q C 2.174 178.247 176.000 0.121 0.000 0.970 340 Q CA 1.003 56.842 55.803 0.059 0.000 0.865 340 Q CB -0.154 28.630 28.738 0.078 0.000 0.922 340 Q HN 0.364 nan 8.270 nan 0.000 0.445 341 K N -0.188 120.319 120.400 0.177 0.000 2.057 341 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 341 K C 2.042 178.768 176.600 0.210 0.000 1.049 341 K CA 1.389 57.821 56.287 0.242 0.000 0.931 341 K CB -0.037 32.561 32.500 0.164 0.000 0.714 341 K HN 0.092 nan 8.250 nan 0.000 0.440 342 S N 0.961 116.743 115.700 0.137 0.000 2.419 342 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 342 S C 1.757 176.465 174.600 0.181 0.000 1.019 342 S CA 0.798 59.074 58.200 0.127 0.000 0.982 342 S CB -0.144 63.107 63.200 0.084 0.000 0.789 342 S HN 0.182 nan 8.310 nan 0.000 0.490 343 I N 0.176 120.826 120.570 0.133 0.000 2.193 343 I HA -0.089 4.080 4.170 -0.001 0.000 0.240 343 I C 2.061 178.269 176.117 0.151 0.000 1.084 343 I CA 0.864 62.225 61.300 0.101 0.000 1.365 343 I CB -1.606 36.278 38.000 -0.193 0.000 1.064 343 I HN 0.406 nan 8.210 nan 0.000 0.410 344 W N 1.778 123.175 121.300 0.162 0.000 2.335 344 W HA -0.250 4.410 4.660 -0.001 0.000 0.311 344 W C 2.714 179.312 176.519 0.133 0.000 1.213 344 W CA 1.419 58.845 57.345 0.134 0.000 1.274 344 W CB -0.411 29.103 29.460 0.090 0.000 1.148 344 W HN 0.121 nan 8.180 nan 0.000 0.498 345 K N 0.669 121.276 120.400 0.345 0.000 2.044 345 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 345 K C 2.149 178.834 176.600 0.143 0.000 1.049 345 K CA 2.031 58.438 56.287 0.199 0.000 0.927 345 K CB -0.962 31.620 32.500 0.137 0.000 0.713 345 K HN 0.232 nan 8.250 nan 0.000 0.443 346 G N 1.099 109.991 108.800 0.154 0.000 2.408 346 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 346 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 346 G C 1.529 176.464 174.900 0.059 0.000 1.150 346 G CA 0.719 45.765 45.100 -0.090 0.000 0.776 346 G HN 0.251 nan 8.290 nan 0.000 0.542 347 M N 0.473 120.317 119.600 0.408 0.000 2.159 347 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 347 M C 2.241 178.671 176.300 0.216 0.000 1.063 347 M CA 0.975 56.496 55.300 0.368 0.000 1.110 347 M CB -0.221 32.600 32.600 0.369 0.000 1.374 347 M HN 0.132 nan 8.290 nan 0.000 0.411 348 N N 0.842 119.657 118.700 0.191 0.000 2.290 348 N HA -0.078 4.662 4.740 -0.001 0.000 0.179 348 N C 1.126 176.673 175.510 0.061 0.000 1.016 348 N CA 1.215 54.336 53.050 0.119 0.000 0.871 348 N CB -0.507 38.048 38.487 0.114 0.000 0.987 348 N HN 0.471 nan 8.380 nan 0.000 0.431 349 N N -0.422 118.300 118.700 0.036 0.000 2.322 349 N HA 0.109 4.849 4.740 -0.001 0.000 0.194 349 N C 0.955 176.448 175.510 -0.029 0.000 1.126 349 N CA 0.764 53.813 53.050 -0.003 0.000 0.845 349 N CB 0.160 38.638 38.487 -0.014 0.000 0.976 349 N HN 0.154 nan 8.380 nan 0.000 0.475 350 G N -1.413 107.372 108.800 -0.025 0.000 2.176 350 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.232 350 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.232 350 G C 1.010 175.862 174.900 -0.081 0.000 0.986 350 G CA 0.517 45.599 45.100 -0.029 0.000 0.643 350 G HN 0.362 nan 8.290 nan 0.000 0.522 351 T N 0.367 114.792 114.554 -0.215 0.000 2.708 351 T HA 0.101 4.450 4.350 -0.001 0.000 0.266 351 T C 0.969 175.424 174.700 -0.408 0.000 1.037 351 T CA 1.222 63.075 62.100 -0.412 0.000 1.146 351 T CB -0.166 68.231 68.868 -0.786 0.000 0.865 351 T HN 0.368 nan 8.240 nan 0.000 0.435 352 F N 1.997 121.977 119.950 0.050 0.000 2.350 352 F HA 0.299 4.825 4.527 -0.001 0.000 0.365 352 F C 1.596 177.425 175.800 0.048 0.000 1.122 352 F CA -0.926 57.106 58.000 0.054 0.000 1.139 352 F CB 0.720 39.745 39.000 0.042 0.000 1.220 352 F HN -0.075 nan 8.300 nan 0.000 0.499 353 T N 3.609 118.284 114.554 0.202 0.000 2.777 353 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 353 T C 0.640 175.383 174.700 0.071 0.000 1.040 353 T CA 1.201 63.354 62.100 0.089 0.000 1.141 353 T CB -0.148 68.741 68.868 0.034 0.000 0.868 353 T HN 0.569 nan 8.240 nan 0.000 0.444 354 I N -2.322 118.318 120.570 0.117 0.000 3.074 354 I HA 0.750 4.920 4.170 -0.001 0.000 0.310 354 I C -1.781 174.401 176.117 0.110 0.000 1.153 354 I CA -1.529 59.828 61.300 0.095 0.000 0.993 354 I CB 2.494 40.539 38.000 0.076 0.000 1.237 354 I HN -0.328 nan 8.210 nan 0.000 0.443 355 V N 2.682 122.649 119.914 0.089 0.000 2.483 355 V HA 0.806 4.926 4.120 -0.001 0.000 0.297 355 V C 0.405 176.548 176.094 0.081 0.000 1.027 355 V CA -0.087 62.247 62.300 0.057 0.000 0.855 355 V CB 1.107 32.952 31.823 0.036 0.000 0.995 355 V HN 1.058 nan 8.190 nan 0.000 0.424 356 G N 2.041 110.894 108.800 0.088 0.000 2.735 356 G HA2 0.555 4.515 3.960 -0.001 0.000 0.301 356 G HA3 0.555 4.515 3.960 -0.001 0.000 0.301 356 G C 0.664 175.613 174.900 0.081 0.000 1.279 356 G CA 0.230 45.403 45.100 0.122 0.000 1.019 356 G HN 0.764 nan 8.290 nan 0.000 0.497 357 S N -1.498 114.269 115.700 0.112 0.000 2.492 357 S HA 0.085 4.555 4.470 -0.001 0.000 0.218 357 S C 0.837 175.491 174.600 0.091 0.000 1.016 357 S CA 1.121 59.381 58.200 0.101 0.000 0.916 357 S CB 0.058 63.343 63.200 0.143 0.000 0.791 357 S HN 0.817 nan 8.310 nan 0.000 0.513 358 D N 1.474 121.926 120.400 0.086 0.000 2.699 358 D HA -0.252 4.387 4.640 -0.001 0.000 0.239 358 D C -0.251 176.222 176.300 0.289 0.000 1.136 358 D CA 0.686 54.744 54.000 0.096 0.000 0.668 358 D CB -2.491 38.290 40.800 -0.031 0.000 1.060 358 D HN 0.852 nan 8.370 nan 0.000 0.429 359 H N 0.302 119.513 119.070 0.234 0.000 3.091 359 H HA 0.374 4.929 4.556 -0.001 0.000 0.289 359 H C -0.628 174.835 175.328 0.225 0.000 0.995 359 H CA 0.664 56.817 56.048 0.174 0.000 1.461 359 H CB 0.306 30.146 29.762 0.129 0.000 1.510 359 H HN 0.278 nan 8.280 nan 0.000 0.546 360 C N 5.592 124.691 119.300 -0.335 0.000 2.789 360 C HA 0.389 4.849 4.460 -0.001 0.000 0.367 360 C C -1.027 173.622 174.990 -0.568 0.000 1.062 360 C CA -0.496 58.319 59.018 -0.338 0.000 1.297 360 C CB -0.242 27.426 27.740 -0.120 0.000 1.794 360 C HN 0.907 nan 8.230 nan 0.000 0.474 361 S N 4.572 119.827 115.700 -0.742 0.000 2.437 361 S HA 0.760 5.230 4.470 -0.001 0.000 0.305 361 S C -1.387 172.788 174.600 -0.708 0.000 1.109 361 S CA -0.276 57.552 58.200 -0.620 0.000 1.099 361 S CB 0.736 63.638 63.200 -0.497 0.000 1.004 361 S HN 0.702 nan 8.310 nan 0.000 0.475 362 Y N 1.105 121.399 120.300 -0.011 0.000 2.421 362 Y HA 0.368 4.918 4.550 -0.001 0.000 0.339 362 Y C 0.294 176.291 175.900 0.163 0.000 0.996 362 Y CA -1.255 56.878 58.100 0.055 0.000 1.046 362 Y CB 1.291 39.775 38.460 0.041 0.000 1.226 362 Y HN 0.489 nan 8.280 nan 0.000 0.445 363 N N 1.235 120.104 118.700 0.283 0.000 2.453 363 N HA -0.051 4.689 4.740 -0.001 0.000 0.253 363 N C -0.078 175.587 175.510 0.257 0.000 1.252 363 N CA 0.233 53.450 53.050 0.278 0.000 0.917 363 N CB 0.774 39.380 38.487 0.197 0.000 1.117 363 N HN 0.817 nan 8.380 nan 0.000 0.442 364 Y N 0.290 120.613 120.300 0.039 0.000 2.526 364 Y HA 0.197 4.747 4.550 -0.001 0.000 0.265 364 Y C 0.811 176.620 175.900 -0.151 0.000 1.092 364 Y CA 0.396 58.380 58.100 -0.193 0.000 1.277 364 Y CB 0.225 38.231 38.460 -0.757 0.000 1.228 364 Y HN 0.554 nan 8.280 nan 0.000 0.507 365 Y N 1.068 121.475 120.300 0.177 0.000 2.457 365 Y HA 0.181 4.731 4.550 -0.001 0.000 0.263 365 Y C -0.142 175.751 175.900 -0.012 0.000 1.164 365 Y CA -0.240 57.902 58.100 0.070 0.000 1.274 365 Y CB 0.255 38.797 38.460 0.138 0.000 1.097 365 Y HN 0.107 nan 8.280 nan 0.000 0.523 366 E N -0.810 119.443 120.200 0.088 0.000 2.222 366 E HA 0.377 4.727 4.350 -0.001 0.000 0.267 366 E C -0.429 176.143 176.600 -0.047 0.000 0.884 366 E CA -0.846 55.558 56.400 0.007 0.000 0.764 366 E CB 1.565 31.294 29.700 0.049 0.000 1.169 366 E HN -0.006 nan 8.360 nan 0.000 0.413 367 K N 1.200 121.505 120.400 -0.157 0.000 2.355 367 K HA 0.052 4.371 4.320 -0.001 0.000 0.198 367 K C 1.031 177.589 176.600 -0.069 0.000 1.039 367 K CA 0.822 56.973 56.287 -0.226 0.000 1.075 367 K CB 0.694 32.902 32.500 -0.487 0.000 0.870 367 K HN 0.756 nan 8.250 nan 0.000 0.540 368 T N -1.436 113.094 114.554 -0.040 0.000 3.010 368 T HA -0.023 4.326 4.350 -0.001 0.000 0.252 368 T C 1.323 176.029 174.700 0.010 0.000 1.047 368 T CA 0.149 62.236 62.100 -0.021 0.000 1.140 368 T CB -0.037 68.818 68.868 -0.022 0.000 0.885 368 T HN 0.069 nan 8.240 nan 0.000 0.464 369 S N 1.823 117.542 115.700 0.031 0.000 2.617 369 S HA 0.271 4.740 4.470 -0.001 0.000 0.269 369 S C 1.508 176.142 174.600 0.057 0.000 1.292 369 S CA 0.070 58.297 58.200 0.045 0.000 1.010 369 S CB 1.024 64.257 63.200 0.056 0.000 0.944 369 S HN 0.518 nan 8.310 nan 0.000 0.536 370 T N -1.170 113.416 114.554 0.054 0.000 3.025 370 T HA 0.054 4.404 4.350 -0.001 0.000 0.270 370 T C 1.150 175.906 174.700 0.094 0.000 1.126 370 T CA 0.754 62.888 62.100 0.058 0.000 1.105 370 T CB -0.506 68.393 68.868 0.051 0.000 0.884 370 T HN 0.954 nan 8.240 nan 0.000 0.522 371 A N 0.549 123.444 122.820 0.126 0.000 2.610 371 A HA 0.620 4.940 4.320 -0.001 0.000 0.286 371 A C 0.917 178.651 177.584 0.250 0.000 1.306 371 A CA -0.518 51.649 52.037 0.216 0.000 0.942 371 A CB -0.017 19.084 19.000 0.169 0.000 1.112 371 A HN 0.390 nan 8.150 nan 0.000 0.527 372 S N -0.596 115.206 115.700 0.170 0.000 2.654 372 S HA 0.345 4.815 4.470 -0.001 0.000 0.283 372 S C 1.126 175.796 174.600 0.117 0.000 1.180 372 S CA -0.615 57.692 58.200 0.179 0.000 1.021 372 S CB 0.727 64.032 63.200 0.175 0.000 1.018 372 S HN 0.330 nan 8.310 nan 0.000 0.532 373 K N 1.409 121.873 120.400 0.107 0.000 2.155 373 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 373 K C 1.371 178.036 176.600 0.109 0.000 1.052 373 K CA 1.160 57.453 56.287 0.009 0.000 0.948 373 K CB -0.428 32.041 32.500 -0.052 0.000 0.728 373 K HN 0.678 nan 8.250 nan 0.000 0.448 374 H N 0.221 119.424 119.070 0.222 0.000 2.563 374 H HA 0.019 4.575 4.556 -0.001 0.000 0.272 374 H C 1.860 177.232 175.328 0.073 0.000 1.005 374 H CA 0.254 56.381 56.048 0.131 0.000 1.171 374 H CB 0.055 29.797 29.762 -0.033 0.000 1.351 374 H HN 0.159 nan 8.280 nan 0.000 0.602 375 R N 1.373 121.940 120.500 0.112 0.000 2.211 375 R HA -0.134 4.206 4.340 -0.001 0.000 0.240 375 R C 2.071 178.351 176.300 -0.033 0.000 1.144 375 R CA 0.932 57.046 56.100 0.023 0.000 0.992 375 R CB -0.041 30.247 30.300 -0.020 0.000 0.869 375 R HN 0.281 nan 8.270 nan 0.000 0.462 376 A N 0.129 122.923 122.820 -0.044 0.000 2.067 376 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 376 A C 0.413 177.747 177.584 -0.418 0.000 1.158 376 A CA 0.584 52.519 52.037 -0.171 0.000 0.661 376 A CB -0.112 18.820 19.000 -0.113 0.000 0.801 376 A HN 0.229 nan 8.150 nan 0.000 0.452 377 F N 0.557 120.403 119.950 -0.174 0.000 2.335 377 F HA 0.372 4.898 4.527 -0.001 0.000 0.365 377 F C 0.177 175.881 175.800 -0.160 0.000 1.122 377 F CA -0.532 57.355 58.000 -0.189 0.000 1.151 377 F CB 0.941 39.804 39.000 -0.228 0.000 1.282 377 F HN 0.031 nan 8.300 nan 0.000 0.513 378 D N 5.652 126.015 120.400 -0.061 0.000 2.586 378 D HA 0.195 4.834 4.640 -0.001 0.000 0.254 378 D C -2.156 174.078 176.300 -0.110 0.000 1.248 378 D CA -1.587 52.359 54.000 -0.089 0.000 0.843 378 D CB 1.531 42.245 40.800 -0.144 0.000 1.332 378 D HN 0.111 nan 8.370 nan 0.000 0.523 379 P HA -0.183 nan 4.420 nan 0.000 0.216 379 P C 0.923 178.178 177.300 -0.074 0.000 1.154 379 P CA 1.398 64.464 63.100 -0.057 0.000 0.865 379 P CB 0.589 32.269 31.700 -0.032 0.000 0.789 380 E N -0.674 119.484 120.200 -0.070 0.000 2.051 380 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 380 E C 1.270 177.820 176.600 -0.084 0.000 0.991 380 E CA 1.161 57.521 56.400 -0.066 0.000 0.799 380 E CB -1.138 28.530 29.700 -0.054 0.000 0.748 380 E HN 0.262 nan 8.360 nan 0.000 0.449 381 N N 0.944 119.577 118.700 -0.113 0.000 2.413 381 N HA 0.032 4.772 4.740 -0.001 0.000 0.207 381 N C -0.865 174.528 175.510 -0.196 0.000 1.206 381 N CA 0.019 52.984 53.050 -0.142 0.000 0.832 381 N CB -0.081 38.310 38.487 -0.160 0.000 1.037 381 N HN 0.051 nan 8.380 nan 0.000 0.467 382 N N 0.423 119.024 118.700 -0.165 0.000 2.725 382 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 382 N C -1.212 174.105 175.510 -0.321 0.000 1.031 382 N CA 0.997 53.944 53.050 -0.171 0.000 0.720 382 N CB -0.923 37.498 38.487 -0.109 0.000 0.930 382 N HN 0.429 nan 8.380 nan 0.000 0.543 383 K N 0.341 120.504 120.400 -0.396 0.000 2.463 383 K HA 0.377 4.697 4.320 -0.001 0.000 0.255 383 K C -0.058 176.364 176.600 -0.298 0.000 0.942 383 K CA -0.694 55.219 56.287 -0.623 0.000 0.814 383 K CB 1.287 33.295 32.500 -0.820 0.000 1.122 383 K HN 0.012 nan 8.250 nan 0.000 0.425 384 N N 1.475 120.051 118.700 -0.208 0.000 2.365 384 N HA 0.123 4.863 4.740 -0.001 0.000 0.257 384 N C 0.437 175.738 175.510 -0.348 0.000 1.287 384 N CA 0.337 53.317 53.050 -0.118 0.000 0.882 384 N CB 1.518 39.999 38.487 -0.009 0.000 1.250 384 N HN 1.020 nan 8.380 nan 0.000 0.507 385 G N 0.749 109.083 108.800 -0.777 0.000 2.175 385 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 385 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 385 G C -0.118 174.602 174.900 -0.300 0.000 0.982 385 G CA -0.266 44.080 45.100 -1.257 0.000 0.641 385 G HN 0.329 nan 8.290 nan 0.000 0.527 386 E N 0.053 120.198 120.200 -0.091 0.000 2.442 386 E HA 0.369 4.718 4.350 -0.001 0.000 0.262 386 E C 1.410 177.951 176.600 -0.098 0.000 1.004 386 E CA 0.127 56.488 56.400 -0.065 0.000 0.928 386 E CB -0.022 29.576 29.700 -0.171 0.000 0.937 386 E HN 0.561 nan 8.360 nan 0.000 0.446 387 F N 2.338 122.292 119.950 0.006 0.000 2.192 387 F HA -0.234 4.293 4.527 -0.001 0.000 0.301 387 F C 2.076 177.823 175.800 -0.089 0.000 1.079 387 F CA 1.384 59.377 58.000 -0.011 0.000 1.303 387 F CB -0.299 38.736 39.000 0.059 0.000 1.024 387 F HN 0.390 nan 8.300 nan 0.000 0.494 388 R N 0.219 120.250 120.500 -0.783 0.000 2.119 388 R HA -0.251 4.089 4.340 -0.001 0.000 0.246 388 R C 1.736 177.762 176.300 -0.457 0.000 1.146 388 R CA 2.440 58.127 56.100 -0.689 0.000 0.962 388 R CB -0.893 28.762 30.300 -1.076 0.000 0.863 388 R HN 0.537 nan 8.270 nan 0.000 0.442 389 Y N 0.010 120.201 120.300 -0.181 0.000 2.490 389 Y HA 0.218 4.768 4.550 -0.001 0.000 0.281 389 Y C 0.454 176.283 175.900 -0.120 0.000 1.174 389 Y CA -0.648 57.364 58.100 -0.147 0.000 1.295 389 Y CB 0.356 38.705 38.460 -0.185 0.000 1.062 389 Y HN -0.043 nan 8.280 nan 0.000 0.522 390 I N 4.582 125.161 120.570 0.015 0.000 2.452 390 I HA 0.091 4.260 4.170 -0.001 0.000 0.287 390 I C -2.100 173.932 176.117 -0.141 0.000 1.079 390 I CA -2.149 59.132 61.300 -0.032 0.000 1.387 390 I CB 0.492 38.461 38.000 -0.052 0.000 1.404 390 I HN -0.147 nan 8.210 nan 0.000 0.522 391 P HA 0.002 nan 4.420 nan 0.000 0.263 391 P C -0.891 176.206 177.300 -0.338 0.000 1.195 391 P CA 0.155 62.957 63.100 -0.496 0.000 0.762 391 P CB 0.304 31.295 31.700 -1.182 0.000 0.799 392 N N 1.714 120.317 118.700 -0.162 0.000 2.472 392 N HA 0.496 5.235 4.740 -0.001 0.000 0.277 392 N C 0.313 175.893 175.510 0.116 0.000 1.081 392 N CA -0.005 53.016 53.050 -0.049 0.000 0.973 392 N CB 0.815 39.278 38.487 -0.040 0.000 1.105 392 N HN 0.617 nan 8.380 nan 0.000 0.470 393 G N 1.290 110.144 108.800 0.091 0.000 2.329 393 G HA2 0.148 4.108 3.960 -0.001 0.000 0.308 393 G HA3 0.148 4.108 3.960 -0.001 0.000 0.308 393 G C -1.751 173.175 174.900 0.042 0.000 1.587 393 G CA -0.890 44.258 45.100 0.081 0.000 0.978 393 G HN 0.346 nan 8.290 nan 0.000 0.685 394 L N 0.759 121.963 121.223 -0.033 0.000 2.381 394 L HA 0.563 4.903 4.340 -0.001 0.000 0.268 394 L C -2.422 174.350 176.870 -0.162 0.000 0.997 394 L CA -2.310 52.483 54.840 -0.079 0.000 0.818 394 L CB 2.856 44.876 42.059 -0.066 0.000 1.310 394 L HN 0.277 nan 8.230 nan 0.000 0.416 395 P HA 0.181 nan 4.420 nan 0.000 0.271 395 P C 0.294 177.694 177.300 0.167 0.000 1.220 395 P CA 0.124 63.149 63.100 -0.126 0.000 0.768 395 P CB 1.059 32.674 31.700 -0.141 0.000 0.848 396 G N 1.318 110.364 108.800 0.411 0.000 3.601 396 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.192 396 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.192 396 G C 0.963 175.999 174.900 0.226 0.000 1.184 396 G CA 0.086 45.373 45.100 0.313 0.000 0.891 396 G HN 0.418 nan 8.290 nan 0.000 0.706 397 V N 0.688 120.719 119.914 0.195 0.000 2.469 397 V HA -0.173 3.946 4.120 -0.001 0.000 0.251 397 V C 2.605 178.675 176.094 -0.040 0.000 1.064 397 V CA 2.583 64.862 62.300 -0.035 0.000 1.066 397 V CB -0.164 31.463 31.823 -0.326 0.000 0.667 397 V HN 0.532 nan 8.190 nan 0.000 0.461 398 C N 0.417 119.719 119.300 0.004 0.000 2.486 398 C HA -0.066 4.394 4.460 -0.001 0.000 0.279 398 C C 2.963 177.957 174.990 0.005 0.000 1.302 398 C CA 1.585 60.595 59.018 -0.014 0.000 1.720 398 C CB -1.141 26.623 27.740 0.040 0.000 2.030 398 C HN 0.755 nan 8.230 nan 0.000 0.490 399 T N -1.480 113.131 114.554 0.096 0.000 3.113 399 T HA 0.010 4.360 4.350 -0.001 0.000 0.256 399 T C 1.868 176.558 174.700 -0.018 0.000 1.131 399 T CA 0.601 62.752 62.100 0.085 0.000 1.074 399 T CB -0.562 68.356 68.868 0.082 0.000 0.944 399 T HN 0.665 nan 8.240 nan 0.000 0.516 400 R N 0.760 121.256 120.500 -0.006 0.000 2.097 400 R HA -0.098 4.241 4.340 -0.001 0.000 0.236 400 R C 2.296 178.617 176.300 0.035 0.000 1.135 400 R CA 1.821 57.923 56.100 0.004 0.000 0.934 400 R CB -0.318 29.997 30.300 0.025 0.000 0.846 400 R HN 0.322 nan 8.270 nan 0.000 0.431 401 M N -0.344 119.279 119.600 0.040 0.000 2.077 401 M HA -0.049 4.430 4.480 -0.001 0.000 0.261 401 M C -0.625 175.827 176.300 0.253 0.000 1.070 401 M CA 1.479 56.872 55.300 0.155 0.000 1.125 401 M CB -1.513 31.192 32.600 0.176 0.000 1.339 401 M HN 0.074 nan 8.290 nan 0.000 0.409 402 P HA -0.085 nan 4.420 nan 0.000 0.216 402 P C 1.856 179.315 177.300 0.266 0.000 1.150 402 P CA 1.114 64.363 63.100 0.249 0.000 0.837 402 P CB -0.209 31.542 31.700 0.084 0.000 0.786 403 L N -1.419 119.914 121.223 0.184 0.000 2.083 403 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 403 L C 2.415 179.469 176.870 0.306 0.000 1.083 403 L CA 1.164 56.126 54.840 0.203 0.000 0.752 403 L CB -0.748 41.264 42.059 -0.079 0.000 0.899 403 L HN 0.024 nan 8.230 nan 0.000 0.433 404 L N -1.609 119.758 121.223 0.241 0.000 2.109 404 L HA -0.237 4.103 4.340 -0.001 0.000 0.207 404 L C 2.503 179.492 176.870 0.198 0.000 1.086 404 L CA 1.610 56.612 54.840 0.270 0.000 0.760 404 L CB -0.657 41.520 42.059 0.195 0.000 0.910 404 L HN 0.284 nan 8.230 nan 0.000 0.437 405 Y N 1.074 121.372 120.300 -0.004 0.000 2.097 405 Y HA -0.338 4.212 4.550 -0.001 0.000 0.282 405 Y C 2.597 178.487 175.900 -0.016 0.000 1.152 405 Y CA 2.219 60.232 58.100 -0.146 0.000 1.136 405 Y CB 0.050 38.203 38.460 -0.512 0.000 0.975 405 Y HN 0.238 nan 8.280 nan 0.000 0.498 406 D N -0.886 119.689 120.400 0.292 0.000 2.083 406 D HA -0.222 4.417 4.640 -0.001 0.000 0.199 406 D C 1.938 178.178 176.300 -0.100 0.000 0.980 406 D CA 1.964 56.016 54.000 0.086 0.000 0.851 406 D CB -0.763 40.057 40.800 0.034 0.000 0.997 406 D HN 0.396 nan 8.370 nan 0.000 0.449 407 Y N 0.375 120.707 120.300 0.054 0.000 2.373 407 Y HA 0.100 4.650 4.550 -0.001 0.000 0.293 407 Y C 2.338 178.081 175.900 -0.260 0.000 1.129 407 Y CA 1.097 59.187 58.100 -0.016 0.000 1.226 407 Y CB -0.454 38.101 38.460 0.158 0.000 1.000 407 Y HN 0.090 nan 8.280 nan 0.000 0.549 408 G N -1.061 107.729 108.800 -0.016 0.000 2.572 408 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.214 408 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.214 408 G C 1.424 176.192 174.900 -0.221 0.000 1.246 408 G CA 0.775 45.735 45.100 -0.233 0.000 0.835 408 G HN 0.392 nan 8.290 nan 0.000 0.551 409 Y N 1.130 121.266 120.300 -0.273 0.000 2.130 409 Y HA 0.134 4.683 4.550 -0.001 0.000 0.287 409 Y C 2.566 178.287 175.900 -0.298 0.000 1.124 409 Y CA 1.302 59.194 58.100 -0.348 0.000 1.118 409 Y CB -0.515 37.607 38.460 -0.564 0.000 0.994 409 Y HN 0.059 nan 8.280 nan 0.000 0.497 410 L N 0.126 120.942 121.223 -0.677 0.000 2.083 410 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 410 L C 2.354 178.959 176.870 -0.442 0.000 1.083 410 L CA 1.525 55.974 54.840 -0.652 0.000 0.752 410 L CB -0.405 41.483 42.059 -0.284 0.000 0.899 410 L HN 0.187 nan 8.230 nan 0.000 0.433 411 R N -0.554 119.730 120.500 -0.360 0.000 2.317 411 R HA 0.106 4.445 4.340 -0.001 0.000 0.208 411 R C 1.207 177.331 176.300 -0.293 0.000 0.914 411 R CA 0.583 56.506 56.100 -0.295 0.000 1.060 411 R CB 0.370 30.506 30.300 -0.273 0.000 1.015 411 R HN 0.457 nan 8.270 nan 0.000 0.498 412 G N 0.841 109.438 108.800 -0.338 0.000 2.157 412 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.239 412 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.239 412 G C 0.561 175.277 174.900 -0.306 0.000 0.982 412 G CA 0.152 45.081 45.100 -0.284 0.000 0.650 412 G HN 0.288 nan 8.290 nan 0.000 0.527 413 N N -0.291 118.118 118.700 -0.485 0.000 2.354 413 N HA 0.108 4.848 4.740 -0.001 0.000 0.179 413 N C 1.056 176.302 175.510 -0.441 0.000 1.021 413 N CA 0.666 53.287 53.050 -0.715 0.000 0.887 413 N CB 0.231 37.712 38.487 -1.677 0.000 0.974 413 N HN 0.491 nan 8.380 nan 0.000 0.437 414 L N 0.567 121.614 121.223 -0.293 0.000 2.331 414 L HA 0.211 4.550 4.340 -0.001 0.000 0.275 414 L C 1.688 178.530 176.870 -0.046 0.000 1.022 414 L CA -0.415 54.397 54.840 -0.047 0.000 0.812 414 L CB 1.798 43.882 42.059 0.043 0.000 1.257 414 L HN 0.025 nan 8.230 nan 0.000 0.435 415 T N -2.299 112.254 114.554 -0.002 0.000 2.821 415 T HA -0.034 4.315 4.350 -0.001 0.000 0.267 415 T C 0.688 175.393 174.700 0.009 0.000 1.046 415 T CA 0.873 62.969 62.100 -0.006 0.000 1.139 415 T CB -0.112 68.759 68.868 0.006 0.000 0.871 415 T HN 0.665 nan 8.240 nan 0.000 0.454 416 S N -1.155 114.551 115.700 0.010 0.000 2.615 416 S HA 0.545 5.014 4.470 -0.001 0.000 0.269 416 S C 0.523 175.042 174.600 -0.135 0.000 1.161 416 S CA -1.012 57.183 58.200 -0.009 0.000 0.817 416 S CB 1.174 64.351 63.200 -0.038 0.000 1.131 416 S HN -0.120 nan 8.310 nan 0.000 0.467 417 M N 0.611 119.975 119.600 -0.393 0.000 2.279 417 M HA 0.027 4.507 4.480 -0.001 0.000 0.264 417 M C 1.910 177.994 176.300 -0.360 0.000 1.062 417 M CA 1.611 56.510 55.300 -0.667 0.000 1.099 417 M CB -1.460 30.426 32.600 -1.190 0.000 1.394 417 M HN 0.760 nan 8.290 nan 0.000 0.426 418 M N -0.611 118.857 119.600 -0.219 0.000 2.175 418 M HA -0.211 4.269 4.480 -0.001 0.000 0.264 418 M C 2.084 178.341 176.300 -0.071 0.000 1.063 418 M CA 1.444 56.676 55.300 -0.113 0.000 1.119 418 M CB -0.434 32.129 32.600 -0.061 0.000 1.377 418 M HN 0.006 nan 8.290 nan 0.000 0.415 419 K N 1.179 121.544 120.400 -0.059 0.000 2.097 419 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 419 K C 1.648 178.243 176.600 -0.008 0.000 1.050 419 K CA 1.154 57.433 56.287 -0.014 0.000 0.938 419 K CB -0.561 31.947 32.500 0.013 0.000 0.718 419 K HN 0.300 nan 8.250 nan 0.000 0.442 420 L N -0.117 121.074 121.223 -0.055 0.000 1.970 420 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 420 L C 1.935 178.791 176.870 -0.025 0.000 1.071 420 L CA 1.512 56.325 54.840 -0.045 0.000 0.751 420 L CB -0.385 41.583 42.059 -0.151 0.000 0.889 420 L HN 0.025 nan 8.230 nan 0.000 0.432 421 V N 0.199 120.078 119.914 -0.059 0.000 2.332 421 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 421 V C 2.503 178.602 176.094 0.009 0.000 1.055 421 V CA 2.200 64.491 62.300 -0.014 0.000 1.038 421 V CB -0.761 31.046 31.823 -0.027 0.000 0.651 421 V HN 0.626 nan 8.190 nan 0.000 0.450 422 E N 0.601 120.800 120.200 -0.001 0.000 2.049 422 E HA -0.267 4.083 4.350 -0.001 0.000 0.198 422 E C 2.137 178.744 176.600 0.013 0.000 1.007 422 E CA 2.518 58.919 56.400 0.003 0.000 0.809 422 E CB -0.227 29.473 29.700 -0.000 0.000 0.749 422 E HN 0.772 nan 8.360 nan 0.000 0.450 423 I N -2.066 118.523 120.570 0.032 0.000 2.716 423 I HA -0.081 4.088 4.170 -0.001 0.000 0.259 423 I C 1.839 177.990 176.117 0.058 0.000 1.172 423 I CA 0.651 61.983 61.300 0.052 0.000 1.478 423 I CB -0.164 37.887 38.000 0.085 0.000 1.104 423 I HN 0.052 nan 8.210 nan 0.000 0.439 424 Q N 0.556 120.390 119.800 0.056 0.000 2.376 424 Q HA 0.081 4.420 4.340 -0.001 0.000 0.206 424 Q C 1.828 177.866 176.000 0.064 0.000 0.921 424 Q CA 1.196 57.039 55.803 0.066 0.000 0.911 424 Q CB 0.808 29.591 28.738 0.075 0.000 1.032 424 Q HN 0.677 nan 8.270 nan 0.000 0.510 425 C N -1.590 117.743 119.300 0.056 0.000 2.726 425 C HA 0.152 4.612 4.460 -0.001 0.000 0.380 425 C C 2.545 177.573 174.990 0.063 0.000 1.691 425 C CA 0.233 59.288 59.018 0.061 0.000 2.388 425 C CB -0.210 27.568 27.740 0.064 0.000 2.227 425 C HN 0.340 nan 8.230 nan 0.000 0.647 426 T N 2.097 116.681 114.554 0.049 0.000 2.809 426 T HA -0.071 4.278 4.350 -0.001 0.000 0.260 426 T C 1.535 176.219 174.700 -0.025 0.000 1.039 426 T CA 1.500 63.627 62.100 0.045 0.000 1.141 426 T CB -0.414 68.473 68.868 0.033 0.000 0.869 426 T HN 0.336 nan 8.240 nan 0.000 0.437 427 N N 1.662 120.330 118.700 -0.054 0.000 2.069 427 N HA -0.046 4.694 4.740 -0.001 0.000 0.191 427 N C -1.055 174.377 175.510 -0.130 0.000 1.031 427 N CA 1.155 54.130 53.050 -0.124 0.000 0.852 427 N CB -1.494 36.928 38.487 -0.109 0.000 1.018 427 N HN 0.311 nan 8.380 nan 0.000 0.423 428 P HA -0.104 nan 4.420 nan 0.000 0.216 428 P C 0.968 178.316 177.300 0.080 0.000 1.150 428 P CA 1.627 64.763 63.100 0.060 0.000 0.843 428 P CB -0.057 31.718 31.700 0.125 0.000 0.787 429 A N -0.246 122.614 122.820 0.066 0.000 1.898 429 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 429 A C 2.111 179.742 177.584 0.079 0.000 1.181 429 A CA 1.654 53.761 52.037 0.117 0.000 0.620 429 A CB -0.954 18.169 19.000 0.205 0.000 0.819 429 A HN 0.130 nan 8.150 nan 0.000 0.442 430 K N -0.787 119.578 120.400 -0.058 0.000 2.057 430 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 430 K C 1.777 178.105 176.600 -0.454 0.000 1.050 430 K CA 1.244 57.387 56.287 -0.240 0.000 0.935 430 K CB -0.316 31.931 32.500 -0.422 0.000 0.715 430 K HN 0.246 nan 8.250 nan 0.000 0.439 431 V N 0.265 119.889 119.914 -0.483 0.000 2.719 431 V HA -0.144 3.976 4.120 -0.001 0.000 0.252 431 V C 0.627 176.351 176.094 -0.617 0.000 1.065 431 V CA 1.300 63.195 62.300 -0.675 0.000 1.086 431 V CB -0.139 31.191 31.823 -0.822 0.000 0.700 431 V HN 0.280 nan 8.190 nan 0.000 0.467 432 Y N -0.326 119.894 120.300 -0.132 0.000 2.658 432 Y HA 0.456 5.006 4.550 -0.001 0.000 0.276 432 Y C 1.573 177.425 175.900 -0.080 0.000 1.167 432 Y CA 0.219 58.271 58.100 -0.081 0.000 1.230 432 Y CB 0.532 38.971 38.460 -0.034 0.000 1.144 432 Y HN 0.271 nan 8.280 nan 0.000 0.529 433 G N 0.903 109.718 108.800 0.024 0.000 2.198 433 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 433 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 433 G C 0.505 175.445 174.900 0.065 0.000 1.025 433 G CA 0.594 45.721 45.100 0.045 0.000 0.769 433 G HN 0.493 nan 8.290 nan 0.000 0.507 434 M N -1.151 118.500 119.600 0.086 0.000 2.356 434 M HA 0.337 4.817 4.480 -0.001 0.000 0.262 434 M C 0.524 176.885 176.300 0.101 0.000 1.097 434 M CA -0.210 55.124 55.300 0.056 0.000 0.991 434 M CB 0.565 33.182 32.600 0.028 0.000 1.450 434 M HN 0.300 nan 8.290 nan 0.000 0.495 435 Y N 2.317 122.644 120.300 0.045 0.000 2.323 435 Y HA 0.339 4.889 4.550 -0.001 0.000 0.331 435 Y C -1.651 174.291 175.900 0.069 0.000 1.092 435 Y CA -1.805 56.339 58.100 0.074 0.000 1.150 435 Y CB 1.082 39.634 38.460 0.153 0.000 1.200 435 Y HN -0.006 nan 8.280 nan 0.000 0.472 436 P HA -0.024 nan 4.420 nan 0.000 0.261 436 P C 0.879 177.907 177.300 -0.454 0.000 1.268 436 P CA 0.473 62.914 63.100 -1.099 0.000 0.833 436 P CB 0.324 31.478 31.700 -0.910 0.000 1.231 437 Q N 0.600 120.261 119.800 -0.232 0.000 2.133 437 Q HA -0.161 4.179 4.340 -0.001 0.000 0.208 437 Q C 0.045 175.987 176.000 -0.096 0.000 0.991 437 Q CA 1.445 57.167 55.803 -0.134 0.000 0.867 437 Q CB 0.058 28.740 28.738 -0.094 0.000 0.911 437 Q HN 0.133 nan 8.270 nan 0.000 0.417 438 K N -2.673 117.691 120.400 -0.061 0.000 2.340 438 K HA 0.491 4.810 4.320 -0.001 0.000 0.244 438 K C -0.105 176.539 176.600 0.074 0.000 0.973 438 K CA 0.313 56.599 56.287 -0.002 0.000 0.828 438 K CB 1.954 34.457 32.500 0.006 0.000 1.226 438 K HN 0.136 nan 8.250 nan 0.000 0.437 439 G N -0.109 108.741 108.800 0.084 0.000 2.232 439 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.226 439 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.226 439 G C 0.002 174.987 174.900 0.142 0.000 0.996 439 G CA 0.302 45.485 45.100 0.139 0.000 0.626 439 G HN 0.546 nan 8.290 nan 0.000 0.509 440 S N -1.149 114.620 115.700 0.114 0.000 2.903 440 S HA 0.788 5.257 4.470 -0.001 0.000 0.314 440 S C -0.690 173.938 174.600 0.046 0.000 1.177 440 S CA -0.559 57.703 58.200 0.104 0.000 0.859 440 S CB 1.576 64.876 63.200 0.167 0.000 1.265 440 S HN 0.561 nan 8.310 nan 0.000 0.584 441 I N 1.918 122.516 120.570 0.046 0.000 2.668 441 I HA 0.352 4.521 4.170 -0.001 0.000 0.276 441 I C -1.541 174.587 176.117 0.020 0.000 1.139 441 I CA -0.002 61.311 61.300 0.021 0.000 1.133 441 I CB 0.245 38.258 38.000 0.023 0.000 1.327 441 I HN 0.171 nan 8.210 nan 0.000 0.520 442 L N 5.841 127.059 121.223 -0.008 0.000 2.316 442 L HA 0.532 4.871 4.340 -0.001 0.000 0.280 442 L C -2.526 174.325 176.870 -0.032 0.000 1.006 442 L CA -1.955 52.874 54.840 -0.018 0.000 0.836 442 L CB 1.361 43.392 42.059 -0.046 0.000 1.221 442 L HN 0.113 nan 8.230 nan 0.000 0.418 443 P HA 0.062 nan 4.420 nan 0.000 0.265 443 P C 0.968 178.249 177.300 -0.031 0.000 1.193 443 P CA 0.635 63.716 63.100 -0.032 0.000 0.765 443 P CB 0.921 32.605 31.700 -0.026 0.000 0.823 444 G N 1.419 110.201 108.800 -0.031 0.000 2.189 444 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.267 444 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.267 444 G C 0.663 175.539 174.900 -0.040 0.000 0.975 444 G CA 0.469 45.553 45.100 -0.026 0.000 0.644 444 G HN 0.442 nan 8.290 nan 0.000 0.537 445 V N -0.364 119.517 119.914 -0.055 0.000 3.103 445 V HA 0.274 4.394 4.120 -0.001 0.000 0.229 445 V C 1.545 177.585 176.094 -0.090 0.000 1.304 445 V CA 1.211 63.464 62.300 -0.079 0.000 1.298 445 V CB 0.512 32.273 31.823 -0.102 0.000 1.093 445 V HN 0.294 nan 8.190 nan 0.000 0.489 446 S N 1.771 117.423 115.700 -0.080 0.000 2.510 446 S HA 0.182 4.651 4.470 -0.001 0.000 0.279 446 S C -0.416 174.150 174.600 -0.056 0.000 1.284 446 S CA -0.279 57.876 58.200 -0.074 0.000 1.059 446 S CB 0.309 63.477 63.200 -0.053 0.000 0.901 446 S HN 0.386 nan 8.310 nan 0.000 0.491 447 D N 2.505 122.872 120.400 -0.055 0.000 2.533 447 D HA 0.116 4.755 4.640 -0.001 0.000 0.236 447 D C 0.312 176.592 176.300 -0.034 0.000 1.137 447 D CA 0.282 54.257 54.000 -0.042 0.000 0.867 447 D CB 0.407 41.182 40.800 -0.043 0.000 1.170 447 D HN 0.597 nan 8.370 nan 0.000 0.474 448 A N 3.323 126.125 122.820 -0.030 0.000 3.030 448 A HA 0.065 4.385 4.320 -0.001 0.000 0.273 448 A C -0.341 177.229 177.584 -0.024 0.000 1.841 448 A CA -0.249 51.770 52.037 -0.030 0.000 1.479 448 A CB -0.311 18.671 19.000 -0.030 0.000 1.048 448 A HN 0.251 nan 8.150 nan 0.000 0.612 449 D N 1.344 121.731 120.400 -0.022 0.000 2.443 449 D HA 0.586 5.225 4.640 -0.001 0.000 0.221 449 D C -0.418 175.871 176.300 -0.019 0.000 1.097 449 D CA 0.408 54.397 54.000 -0.019 0.000 0.865 449 D CB 0.921 41.711 40.800 -0.016 0.000 1.034 449 D HN 0.389 nan 8.370 nan 0.000 0.511 450 L N 1.156 122.362 121.223 -0.028 0.000 2.434 450 L HA 0.610 4.950 4.340 -0.001 0.000 0.260 450 L C -0.794 176.038 176.870 -0.063 0.000 0.983 450 L CA -1.154 53.667 54.840 -0.032 0.000 0.820 450 L CB 2.549 44.586 42.059 -0.037 0.000 1.361 450 L HN -0.076 nan 8.230 nan 0.000 0.410 451 V N 2.915 122.781 119.914 -0.080 0.000 2.487 451 V HA 0.493 4.613 4.120 -0.001 0.000 0.298 451 V C -0.346 175.634 176.094 -0.190 0.000 1.028 451 V CA -0.355 61.813 62.300 -0.221 0.000 0.860 451 V CB 2.119 33.699 31.823 -0.405 0.000 0.991 451 V HN 0.468 nan 8.190 nan 0.000 0.427 452 I N 4.040 124.483 120.570 -0.210 0.000 2.330 452 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 452 I C -0.364 175.616 176.117 -0.227 0.000 1.001 452 I CA -0.128 61.106 61.300 -0.109 0.000 1.193 452 I CB 1.121 39.073 38.000 -0.080 0.000 1.345 452 I HN 0.569 nan 8.210 nan 0.000 0.461 453 W N 4.542 125.809 121.300 -0.056 0.000 2.116 453 W HA 0.384 5.044 4.660 -0.001 0.000 0.374 453 W C -0.100 176.300 176.519 -0.200 0.000 1.445 453 W CA -0.035 57.238 57.345 -0.120 0.000 1.582 453 W CB 0.094 29.507 29.460 -0.079 0.000 1.263 453 W HN 0.216 nan 8.180 nan 0.000 0.683 454 Y N 2.009 122.387 120.300 0.130 0.000 2.307 454 Y HA 0.241 4.791 4.550 -0.001 0.000 0.324 454 Y C -1.475 174.425 175.900 0.001 0.000 1.238 454 Y CA -2.189 55.858 58.100 -0.087 0.000 1.280 454 Y CB -0.352 37.975 38.460 -0.222 0.000 1.248 454 Y HN -0.095 nan 8.280 nan 0.000 0.508 455 P HA -0.004 nan 4.420 nan 0.000 0.271 455 P C -0.371 177.022 177.300 0.155 0.000 1.216 455 P CA 0.077 63.244 63.100 0.111 0.000 0.776 455 P CB 1.182 32.952 31.700 0.116 0.000 0.881 456 D N 0.636 121.125 120.400 0.147 0.000 2.216 456 D HA -0.061 4.579 4.640 -0.001 0.000 0.208 456 D C 0.651 177.022 176.300 0.119 0.000 0.960 456 D CA 1.272 55.376 54.000 0.174 0.000 0.861 456 D CB 0.116 41.060 40.800 0.240 0.000 0.985 456 D HN 0.453 nan 8.370 nan 0.000 0.493 457 D N 0.387 120.840 120.400 0.089 0.000 2.342 457 D HA 0.020 4.659 4.640 -0.001 0.000 0.221 457 D C 0.276 176.620 176.300 0.073 0.000 1.101 457 D CA 0.065 54.105 54.000 0.067 0.000 0.837 457 D CB 0.816 41.643 40.800 0.044 0.000 0.938 457 D HN -0.080 nan 8.370 nan 0.000 0.508 458 S N 0.626 116.390 115.700 0.107 0.000 2.584 458 S HA 0.092 4.562 4.470 -0.001 0.000 0.273 458 S C 1.209 175.873 174.600 0.107 0.000 1.311 458 S CA -0.327 57.947 58.200 0.124 0.000 1.034 458 S CB 1.105 64.433 63.200 0.214 0.000 0.939 458 S HN -0.114 nan 8.310 nan 0.000 0.513 459 K N 2.169 122.612 120.400 0.071 0.000 2.393 459 K HA 0.135 4.454 4.320 -0.001 0.000 0.193 459 K C 0.548 177.162 176.600 0.023 0.000 1.026 459 K CA 0.050 56.364 56.287 0.044 0.000 1.064 459 K CB -0.052 32.462 32.500 0.024 0.000 0.833 459 K HN 0.517 nan 8.250 nan 0.000 0.521 460 K N 1.896 122.310 120.400 0.023 0.000 2.355 460 K HA -0.028 4.292 4.320 -0.001 0.000 0.270 460 K C -0.511 175.989 176.600 -0.166 0.000 1.003 460 K CA 0.188 56.415 56.287 -0.100 0.000 0.957 460 K CB 0.503 32.906 32.500 -0.163 0.000 0.939 460 K HN -0.158 nan 8.250 nan 0.000 0.482 461 E N 2.355 122.393 120.200 -0.270 0.000 2.197 461 E HA 0.175 4.524 4.350 -0.001 0.000 0.281 461 E C -1.675 174.693 176.600 -0.386 0.000 0.995 461 E CA -0.381 55.899 56.400 -0.200 0.000 0.808 461 E CB 0.644 30.276 29.700 -0.113 0.000 1.093 461 E HN 0.364 nan 8.360 nan 0.000 0.394 462 Y N 4.077 124.370 120.300 -0.012 0.000 2.555 462 Y HA 0.187 4.737 4.550 -0.001 0.000 0.326 462 Y C 0.624 176.489 175.900 -0.058 0.000 0.984 462 Y CA -0.879 57.218 58.100 -0.005 0.000 1.298 462 Y CB 0.777 39.231 38.460 -0.011 0.000 1.094 462 Y HN 0.547 nan 8.280 nan 0.000 0.500 463 N N -0.308 118.430 118.700 0.064 0.000 2.443 463 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 463 N C 1.423 176.941 175.510 0.012 0.000 1.037 463 N CA 1.301 54.361 53.050 0.018 0.000 0.896 463 N CB -0.224 38.263 38.487 0.000 0.000 0.959 463 N HN 0.562 nan 8.380 nan 0.000 0.442 464 S N -0.785 114.950 115.700 0.057 0.000 2.501 464 S HA 0.008 4.478 4.470 -0.001 0.000 0.220 464 S C 0.798 175.391 174.600 -0.012 0.000 0.997 464 S CA -0.295 57.929 58.200 0.040 0.000 0.919 464 S CB 0.069 63.328 63.200 0.098 0.000 0.778 464 S HN 0.214 nan 8.310 nan 0.000 0.523 465 K N 3.998 124.304 120.400 -0.156 0.000 2.349 465 K HA 0.247 4.567 4.320 -0.001 0.000 0.289 465 K C -2.606 173.850 176.600 -0.239 0.000 1.064 465 K CA -1.869 54.145 56.287 -0.455 0.000 0.947 465 K CB 0.489 32.400 32.500 -0.982 0.000 1.007 465 K HN 0.178 nan 8.250 nan 0.000 0.478 466 P HA 0.125 nan 4.420 nan 0.000 0.279 466 P C -0.719 176.497 177.300 -0.141 0.000 1.239 466 P CA -0.241 62.729 63.100 -0.216 0.000 0.789 466 P CB 1.211 32.671 31.700 -0.400 0.000 0.933 467 K N 1.173 121.513 120.400 -0.100 0.000 2.284 467 K HA 0.200 4.520 4.320 -0.001 0.000 0.198 467 K C 0.620 177.204 176.600 -0.027 0.000 1.048 467 K CA 0.610 56.867 56.287 -0.048 0.000 0.987 467 K CB 0.088 32.568 32.500 -0.034 0.000 0.800 467 K HN 0.388 nan 8.250 nan 0.000 0.486 468 L N 0.830 122.020 121.223 -0.056 0.000 2.371 468 L HA 0.456 4.795 4.340 -0.001 0.000 0.262 468 L C -0.546 176.278 176.870 -0.077 0.000 1.006 468 L CA -1.070 53.755 54.840 -0.025 0.000 0.818 468 L CB 2.231 44.285 42.059 -0.008 0.000 1.354 468 L HN -0.089 nan 8.230 nan 0.000 0.415 469 I N 1.524 122.087 120.570 -0.012 0.000 2.416 469 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 469 I C 0.208 176.319 176.117 -0.010 0.000 1.051 469 I CA 0.168 61.450 61.300 -0.030 0.000 1.375 469 I CB 1.254 39.315 38.000 0.102 0.000 1.407 469 I HN 0.677 nan 8.210 nan 0.000 0.516 470 T N 0.752 115.266 114.554 -0.066 0.000 2.916 470 T HA 0.264 4.614 4.350 -0.001 0.000 0.292 470 T C 0.495 175.174 174.700 -0.035 0.000 1.064 470 T CA -0.861 61.220 62.100 -0.032 0.000 1.011 470 T CB 1.794 70.629 68.868 -0.056 0.000 1.152 470 T HN 0.456 nan 8.240 nan 0.000 0.510 471 N N 0.465 119.169 118.700 0.007 0.000 2.120 471 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 471 N C 1.720 177.199 175.510 -0.053 0.000 1.024 471 N CA 1.444 54.503 53.050 0.016 0.000 0.852 471 N CB -0.263 38.294 38.487 0.116 0.000 1.003 471 N HN 0.704 nan 8.380 nan 0.000 0.424 472 K N -0.231 120.148 120.400 -0.036 0.000 2.103 472 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 472 K C 1.789 178.342 176.600 -0.078 0.000 1.048 472 K CA 0.953 57.215 56.287 -0.042 0.000 0.930 472 K CB -0.281 32.201 32.500 -0.031 0.000 0.716 472 K HN 0.173 nan 8.250 nan 0.000 0.444 473 L N 0.973 122.124 121.223 -0.121 0.000 2.187 473 L HA -0.162 4.178 4.340 -0.001 0.000 0.213 473 L C 1.885 178.690 176.870 -0.108 0.000 1.100 473 L CA 1.519 56.261 54.840 -0.163 0.000 0.765 473 L CB -0.216 41.642 42.059 -0.336 0.000 0.904 473 L HN 0.257 nan 8.230 nan 0.000 0.437 474 M N -0.888 118.597 119.600 -0.192 0.000 2.394 474 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 474 M C 0.654 176.798 176.300 -0.261 0.000 1.073 474 M CA 0.512 55.632 55.300 -0.301 0.000 1.111 474 M CB -0.748 31.365 32.600 -0.812 0.000 1.401 474 M HN 0.222 nan 8.290 nan 0.000 0.448 475 E N 1.196 121.295 120.200 -0.168 0.000 2.539 475 E HA -0.224 4.125 4.350 -0.001 0.000 0.253 475 E C 0.101 176.702 176.600 0.002 0.000 1.145 475 E CA 0.845 57.206 56.400 -0.066 0.000 0.738 475 E CB -2.499 27.160 29.700 -0.068 0.000 1.308 475 E HN 0.805 nan 8.360 nan 0.000 0.409 476 H N -2.227 116.842 119.070 -0.002 0.000 2.810 476 H HA 0.514 5.069 4.556 -0.001 0.000 0.316 476 H C 0.756 176.058 175.328 -0.043 0.000 1.426 476 H CA -0.796 55.253 56.048 0.002 0.000 1.413 476 H CB 0.910 30.690 29.762 0.030 0.000 1.874 476 H HN -0.110 nan 8.280 nan 0.000 0.737 477 N N -0.604 118.074 118.700 -0.036 0.000 2.299 477 N HA 0.037 4.777 4.740 -0.001 0.000 0.187 477 N C -0.375 174.994 175.510 -0.235 0.000 1.099 477 N CA -0.185 52.709 53.050 -0.261 0.000 0.867 477 N CB 0.044 38.090 38.487 -0.734 0.000 0.974 477 N HN 0.463 nan 8.380 nan 0.000 0.477 478 C N 0.982 119.979 119.300 -0.504 0.000 2.604 478 C HA 0.141 4.601 4.460 -0.001 0.000 0.396 478 C C 1.137 176.062 174.990 -0.109 0.000 1.282 478 C CA -0.389 58.348 59.018 -0.467 0.000 2.292 478 C CB 0.187 27.401 27.740 -0.876 0.000 2.633 478 C HN 0.597 nan 8.230 nan 0.000 0.620 479 D N 0.843 121.312 120.400 0.115 0.000 2.342 479 D HA 0.152 4.792 4.640 -0.001 0.000 0.221 479 D C -0.327 176.248 176.300 0.459 0.000 1.101 479 D CA 0.182 54.351 54.000 0.281 0.000 0.837 479 D CB -0.293 40.697 40.800 0.316 0.000 0.938 479 D HN 0.731 nan 8.370 nan 0.000 0.508 480 Y N -2.386 118.053 120.300 0.232 0.000 2.624 480 Y HA 0.614 5.163 4.550 -0.001 0.000 0.334 480 Y C -1.555 174.470 175.900 0.209 0.000 1.155 480 Y CA -1.278 56.965 58.100 0.237 0.000 1.046 480 Y CB 1.361 39.962 38.460 0.235 0.000 1.316 480 Y HN -0.168 nan 8.280 nan 0.000 0.457 481 T N 3.668 118.241 114.554 0.032 0.000 2.886 481 T HA 0.414 4.763 4.350 -0.001 0.000 0.292 481 T C -2.257 172.476 174.700 0.056 0.000 1.012 481 T CA -2.236 59.821 62.100 -0.072 0.000 0.982 481 T CB 1.671 70.607 68.868 0.114 0.000 1.018 481 T HN 0.607 nan 8.240 nan 0.000 0.451 482 P HA 0.018 nan 4.420 nan 0.000 0.220 482 P C 0.749 177.948 177.300 -0.169 0.000 1.148 482 P CA 1.028 64.069 63.100 -0.098 0.000 0.803 482 P CB -0.070 31.403 31.700 -0.378 0.000 0.782 483 F N -0.190 119.844 119.950 0.139 0.000 2.664 483 F HA 0.234 4.761 4.527 -0.001 0.000 0.301 483 F C 1.045 176.902 175.800 0.095 0.000 1.126 483 F CA -0.819 57.240 58.000 0.098 0.000 1.373 483 F CB -0.778 38.269 39.000 0.079 0.000 1.042 483 F HN -0.132 nan 8.300 nan 0.000 0.535 484 E N 0.923 121.250 120.200 0.211 0.000 2.529 484 E HA 0.270 4.619 4.350 -0.001 0.000 0.259 484 E C 1.346 178.025 176.600 0.132 0.000 0.966 484 E CA 1.210 57.704 56.400 0.157 0.000 0.937 484 E CB 0.219 30.009 29.700 0.150 0.000 0.923 484 E HN 0.483 nan 8.360 nan 0.000 0.468 485 G N 3.571 112.433 108.800 0.104 0.000 2.217 485 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.246 485 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.246 485 G C 0.459 175.418 174.900 0.097 0.000 0.990 485 G CA 0.141 45.292 45.100 0.084 0.000 0.627 485 G HN 0.869 nan 8.290 nan 0.000 0.522 486 I N -0.739 119.913 120.570 0.137 0.000 2.638 486 I HA 0.669 4.838 4.170 -0.001 0.000 0.286 486 I C 0.362 176.572 176.117 0.154 0.000 1.088 486 I CA -0.800 60.599 61.300 0.165 0.000 1.397 486 I CB 0.707 38.843 38.000 0.227 0.000 1.414 486 I HN 0.118 nan 8.210 nan 0.000 0.566 487 E N 4.660 124.952 120.200 0.154 0.000 2.376 487 E HA 0.242 4.591 4.350 -0.001 0.000 0.266 487 E C -0.825 175.869 176.600 0.156 0.000 1.009 487 E CA -0.092 56.378 56.400 0.117 0.000 0.902 487 E CB 1.446 31.194 29.700 0.081 0.000 0.972 487 E HN 0.520 nan 8.360 nan 0.000 0.439 488 I N 2.750 123.392 120.570 0.120 0.000 2.498 488 I HA 0.093 4.263 4.170 -0.001 0.000 0.290 488 I C 0.255 176.443 176.117 0.119 0.000 1.032 488 I CA -0.191 61.209 61.300 0.167 0.000 1.073 488 I CB 1.249 39.395 38.000 0.244 0.000 1.251 488 I HN 0.349 nan 8.210 nan 0.000 0.426 489 K N 4.405 124.870 120.400 0.108 0.000 2.367 489 K HA 0.280 4.600 4.320 -0.001 0.000 0.194 489 K C 0.053 176.732 176.600 0.132 0.000 1.027 489 K CA 0.054 56.390 56.287 0.083 0.000 1.075 489 K CB 0.151 32.667 32.500 0.025 0.000 0.845 489 K HN 0.533 nan 8.250 nan 0.000 0.529 490 N N -0.590 118.223 118.700 0.188 0.000 2.710 490 N HA 0.195 4.935 4.740 -0.001 0.000 0.257 490 N C -2.133 173.649 175.510 0.454 0.000 1.327 490 N CA -0.479 52.691 53.050 0.200 0.000 0.861 490 N CB 1.833 40.235 38.487 -0.141 0.000 1.532 490 N HN -0.008 nan 8.380 nan 0.000 0.499 491 W N 2.017 123.510 121.300 0.322 0.000 3.167 491 W HA 0.415 5.074 4.660 -0.001 0.000 0.324 491 W C -2.781 173.833 176.519 0.160 0.000 1.230 491 W CA -1.472 56.043 57.345 0.283 0.000 1.184 491 W CB 1.793 31.377 29.460 0.205 0.000 1.414 491 W HN 0.334 nan 8.180 nan 0.000 0.551 492 P HA -0.011 nan 4.420 nan 0.000 0.262 492 P C 0.448 177.675 177.300 -0.122 0.000 1.182 492 P CA 0.812 63.494 63.100 -0.698 0.000 0.761 492 P CB 0.561 31.780 31.700 -0.802 0.000 0.795 493 R N 2.647 122.918 120.500 -0.381 0.000 2.146 493 R HA 0.086 4.425 4.340 -0.001 0.000 0.206 493 R C -0.252 175.757 176.300 -0.484 0.000 1.049 493 R CA 0.823 56.567 56.100 -0.593 0.000 1.029 493 R CB 0.287 29.936 30.300 -1.085 0.000 0.949 493 R HN 0.427 nan 8.270 nan 0.000 0.471 494 Y N -0.544 119.597 120.300 -0.264 0.000 2.421 494 Y HA 0.330 4.880 4.550 -0.001 0.000 0.339 494 Y C -0.861 174.960 175.900 -0.132 0.000 0.996 494 Y CA -0.816 57.192 58.100 -0.153 0.000 1.046 494 Y CB 2.562 40.931 38.460 -0.151 0.000 1.226 494 Y HN -0.210 nan 8.280 nan 0.000 0.445 495 T N 5.037 119.661 114.554 0.118 0.000 2.791 495 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 495 T C -0.416 174.319 174.700 0.059 0.000 0.999 495 T CA -0.443 61.672 62.100 0.025 0.000 0.952 495 T CB 0.303 69.156 68.868 -0.025 0.000 0.938 495 T HN 0.349 nan 8.240 nan 0.000 0.444 496 I N 3.147 123.728 120.570 0.018 0.000 2.339 496 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 496 I C -0.467 175.653 176.117 0.006 0.000 0.994 496 I CA -0.921 60.392 61.300 0.021 0.000 1.191 496 I CB 1.598 39.598 38.000 -0.000 0.000 1.343 496 I HN 0.267 nan 8.210 nan 0.000 0.458 497 V N 6.598 126.523 119.914 0.018 0.000 2.407 497 V HA 0.284 4.404 4.120 -0.001 0.000 0.291 497 V C 0.133 176.231 176.094 0.006 0.000 1.018 497 V CA -1.002 61.304 62.300 0.010 0.000 0.842 497 V CB 1.212 33.050 31.823 0.025 0.000 0.996 497 V HN 0.772 nan 8.190 nan 0.000 0.426 498 K N 4.003 124.400 120.400 -0.006 0.000 3.148 498 K HA -0.250 4.069 4.320 -0.001 0.000 0.267 498 K C 1.129 177.726 176.600 -0.005 0.000 0.996 498 K CA 0.632 56.913 56.287 -0.010 0.000 0.737 498 K CB -1.467 31.026 32.500 -0.011 0.000 1.308 498 K HN 1.556 nan 8.250 nan 0.000 0.470 499 G N -0.342 108.454 108.800 -0.006 0.000 2.205 499 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.261 499 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.261 499 G C -0.126 174.778 174.900 0.006 0.000 0.980 499 G CA 0.842 45.940 45.100 -0.004 0.000 0.632 499 G HN 0.347 nan 8.290 nan 0.000 0.533 500 K N 0.204 120.613 120.400 0.014 0.000 2.259 500 K HA 0.609 4.929 4.320 -0.001 0.000 0.252 500 K C 0.106 176.733 176.600 0.045 0.000 0.936 500 K CA -1.044 55.260 56.287 0.027 0.000 0.810 500 K CB 2.150 34.665 32.500 0.025 0.000 1.143 500 K HN 0.195 nan 8.250 nan 0.000 0.427 501 I N 3.131 123.737 120.570 0.061 0.000 2.494 501 I HA -0.080 4.090 4.170 -0.001 0.000 0.289 501 I C 1.411 177.585 176.117 0.094 0.000 1.106 501 I CA -0.155 61.202 61.300 0.094 0.000 1.369 501 I CB 0.300 38.374 38.000 0.123 0.000 1.410 501 I HN 0.476 nan 8.210 nan 0.000 0.523 502 V N 3.826 123.810 119.914 0.117 0.000 3.621 502 V HA 0.177 4.297 4.120 -0.001 0.000 0.263 502 V C -0.048 176.174 176.094 0.214 0.000 1.272 502 V CA 0.096 62.489 62.300 0.155 0.000 1.080 502 V CB -0.541 31.382 31.823 0.167 0.000 0.816 502 V HN 0.642 nan 8.190 nan 0.000 0.451 503 Y N 1.348 121.652 120.300 0.007 0.000 2.361 503 Y HA 0.664 5.214 4.550 -0.001 0.000 0.328 503 Y C -0.667 175.173 175.900 -0.100 0.000 1.044 503 Y CA -1.367 56.712 58.100 -0.036 0.000 1.085 503 Y CB 1.690 40.117 38.460 -0.054 0.000 1.194 503 Y HN 0.112 nan 8.280 nan 0.000 0.438 504 K N 5.265 125.341 120.400 -0.541 0.000 2.578 504 K HA 0.299 4.618 4.320 -0.001 0.000 0.250 504 K C -0.866 175.324 176.600 -0.685 0.000 0.955 504 K CA -0.376 55.518 56.287 -0.655 0.000 0.825 504 K CB 1.005 33.233 32.500 -0.453 0.000 1.151 504 K HN 0.880 nan 8.250 nan 0.000 0.432 505 E N 2.429 122.229 120.200 -0.667 0.000 2.252 505 E HA -0.282 4.068 4.350 -0.001 0.000 0.218 505 E C 0.490 176.916 176.600 -0.289 0.000 1.253 505 E CA 0.871 57.072 56.400 -0.332 0.000 0.705 505 E CB -1.305 28.267 29.700 -0.213 0.000 1.172 505 E HN 1.168 nan 8.360 nan 0.000 0.369 506 G N -0.530 107.989 108.800 -0.469 0.000 2.241 506 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 506 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 506 G C -0.049 174.709 174.900 -0.237 0.000 0.998 506 G CA 0.322 45.283 45.100 -0.232 0.000 0.621 506 G HN 0.260 nan 8.290 nan 0.000 0.519 507 E N 0.716 120.673 120.200 -0.404 0.000 2.166 507 E HA 0.520 4.870 4.350 -0.001 0.000 0.275 507 E C 0.104 176.642 176.600 -0.103 0.000 0.941 507 E CA -0.784 55.510 56.400 -0.178 0.000 0.784 507 E CB 1.764 31.386 29.700 -0.131 0.000 1.115 507 E HN 0.219 nan 8.360 nan 0.000 0.399 508 I N 3.372 124.005 120.570 0.105 0.000 2.371 508 I HA 0.113 4.282 4.170 -0.001 0.000 0.290 508 I C 0.389 176.587 176.117 0.135 0.000 1.028 508 I CA -0.382 61.029 61.300 0.186 0.000 1.345 508 I CB 0.465 38.539 38.000 0.124 0.000 1.407 508 I HN 0.351 nan 8.210 nan 0.000 0.501 509 L N 7.430 128.745 121.223 0.153 0.000 2.353 509 L HA 0.240 4.580 4.340 -0.001 0.000 0.269 509 L C 1.546 178.512 176.870 0.161 0.000 1.085 509 L CA -0.271 54.641 54.840 0.120 0.000 0.938 509 L CB 0.434 42.540 42.059 0.078 0.000 1.312 509 L HN 0.635 nan 8.230 nan 0.000 0.429 510 K N 1.989 122.503 120.400 0.190 0.000 2.103 510 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 510 K C 1.916 178.531 176.600 0.025 0.000 1.048 510 K CA 1.690 58.079 56.287 0.170 0.000 0.930 510 K CB 0.287 32.893 32.500 0.178 0.000 0.716 510 K HN 0.655 nan 8.250 nan 0.000 0.444 511 E N 0.309 120.529 120.200 0.034 0.000 2.209 511 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 511 E C 0.612 177.211 176.600 -0.003 0.000 0.993 511 E CA 1.158 57.563 56.400 0.008 0.000 0.819 511 E CB -0.324 29.387 29.700 0.018 0.000 0.745 511 E HN 0.334 nan 8.360 nan 0.000 0.477 512 N N 1.002 119.710 118.700 0.014 0.000 2.270 512 N HA 0.155 4.894 4.740 -0.001 0.000 0.198 512 N C -0.246 175.257 175.510 -0.011 0.000 1.117 512 N CA 0.538 53.596 53.050 0.013 0.000 0.845 512 N CB 0.724 39.235 38.487 0.040 0.000 0.980 512 N HN 0.209 nan 8.380 nan 0.000 0.486 513 A N 0.825 123.598 122.820 -0.078 0.000 2.396 513 A HA 0.204 4.524 4.320 -0.001 0.000 0.279 513 A C 0.123 177.617 177.584 -0.150 0.000 1.165 513 A CA 0.143 52.060 52.037 -0.200 0.000 0.824 513 A CB 0.047 18.677 19.000 -0.617 0.000 1.100 513 A HN 0.060 nan 8.150 nan 0.000 0.516 514 D N 1.816 122.163 120.400 -0.089 0.000 2.822 514 D HA 0.241 4.881 4.640 -0.001 0.000 0.327 514 D C 0.687 176.974 176.300 -0.022 0.000 1.577 514 D CA 0.504 54.472 54.000 -0.052 0.000 0.785 514 D CB -0.093 40.690 40.800 -0.029 0.000 1.199 514 D HN 0.704 nan 8.370 nan 0.000 0.443 515 G N 0.962 109.751 108.800 -0.019 0.000 2.491 515 G HA2 0.371 4.331 3.960 -0.001 0.000 0.238 515 G HA3 0.371 4.331 3.960 -0.001 0.000 0.238 515 G C -0.110 174.834 174.900 0.074 0.000 1.277 515 G CA -0.014 45.105 45.100 0.033 0.000 0.851 515 G HN 0.149 nan 8.290 nan 0.000 0.573 516 K N -0.266 120.185 120.400 0.085 0.000 2.482 516 K HA 0.270 4.590 4.320 -0.001 0.000 0.257 516 K C -1.210 175.418 176.600 0.046 0.000 0.969 516 K CA -0.951 55.397 56.287 0.102 0.000 0.842 516 K CB 2.149 34.667 32.500 0.031 0.000 1.359 516 K HN 0.507 nan 8.250 nan 0.000 0.441 517 Y N 1.697 121.932 120.300 -0.109 0.000 2.610 517 Y HA 0.126 4.675 4.550 -0.001 0.000 0.332 517 Y C -0.770 174.927 175.900 -0.339 0.000 1.201 517 Y CA -0.097 57.688 58.100 -0.524 0.000 1.465 517 Y CB 0.359 38.630 38.460 -0.315 0.000 1.283 517 Y HN 0.347 nan 8.280 nan 0.000 0.563 518 L N 7.463 127.887 121.223 -1.332 0.000 2.276 518 L HA 0.386 4.726 4.340 -0.001 0.000 0.286 518 L C -0.752 175.491 176.870 -1.044 0.000 1.024 518 L CA -0.526 53.781 54.840 -0.888 0.000 0.826 518 L CB 0.634 42.357 42.059 -0.560 0.000 1.211 518 L HN 0.580 nan 8.230 nan 0.000 0.422 519 K N 5.233 125.270 120.400 -0.605 0.000 2.368 519 K HA 0.357 4.677 4.320 -0.001 0.000 0.282 519 K C -0.365 176.093 176.600 -0.236 0.000 1.035 519 K CA -0.194 55.893 56.287 -0.334 0.000 0.973 519 K CB 0.833 33.228 32.500 -0.174 0.000 0.957 519 K HN 0.556 nan 8.250 nan 0.000 0.474 520 R N 0.666 121.073 120.500 -0.154 0.000 2.787 520 R HA 0.398 4.738 4.340 -0.001 0.000 0.271 520 R C 0.354 176.694 176.300 0.068 0.000 0.993 520 R CA -0.856 55.204 56.100 -0.067 0.000 0.993 520 R CB 1.558 31.810 30.300 -0.079 0.000 1.155 520 R HN 0.716 nan 8.270 nan 0.000 0.486 521 G N 0.673 109.528 108.800 0.092 0.000 2.568 521 G HA2 0.253 4.213 3.960 -0.001 0.000 0.293 521 G HA3 0.253 4.213 3.960 -0.001 0.000 0.293 521 G C -0.702 174.248 174.900 0.083 0.000 1.347 521 G CA -0.591 44.617 45.100 0.181 0.000 1.039 521 G HN 0.210 nan 8.290 nan 0.000 0.523 522 K N 0.483 120.883 120.400 0.001 0.000 2.249 522 K HA 0.274 4.593 4.320 -0.001 0.000 0.280 522 K C 0.308 176.891 176.600 -0.027 0.000 1.033 522 K CA -0.201 56.022 56.287 -0.107 0.000 0.946 522 K CB 1.514 33.920 32.500 -0.156 0.000 1.005 522 K HN 0.361 nan 8.250 nan 0.000 0.469 523 S N 2.122 117.773 115.700 -0.081 0.000 2.549 523 S HA 0.095 4.564 4.470 -0.001 0.000 0.279 523 S C 1.152 175.691 174.600 -0.101 0.000 1.321 523 S CA -0.641 57.474 58.200 -0.142 0.000 1.054 523 S CB 0.078 63.106 63.200 -0.287 0.000 0.899 523 S HN 0.457 nan 8.310 nan 0.000 0.497 524 F N 3.618 123.542 119.950 -0.043 0.000 2.502 524 F HA 0.201 4.727 4.527 -0.001 0.000 0.298 524 F C 1.513 177.288 175.800 -0.041 0.000 1.111 524 F CA 0.508 58.489 58.000 -0.032 0.000 1.445 524 F CB -0.532 38.456 39.000 -0.019 0.000 1.081 524 F HN 0.488 nan 8.300 nan 0.000 0.558 525 M N -0.682 118.546 119.600 -0.621 0.000 2.558 525 M HA 0.041 4.520 4.480 -0.001 0.000 0.255 525 M C 0.683 176.941 176.300 -0.071 0.000 1.113 525 M CA 0.365 55.431 55.300 -0.391 0.000 1.097 525 M CB -0.150 32.003 32.600 -0.745 0.000 1.426 525 M HN 0.276 nan 8.290 nan 0.000 0.488 526 C N 0.922 120.171 119.300 -0.084 0.000 2.778 526 C HA 0.166 4.625 4.460 -0.001 0.000 0.294 526 C C 1.416 176.411 174.990 0.008 0.000 1.331 526 C CA -0.599 58.421 59.018 0.004 0.000 1.741 526 C CB -1.479 26.245 27.740 -0.026 0.000 2.106 526 C HN 0.471 nan 8.230 nan 0.000 0.603 527 T N 0.443 115.006 114.554 0.016 0.000 2.918 527 T HA 0.349 4.698 4.350 -0.001 0.000 0.302 527 T C -2.673 172.028 174.700 0.001 0.000 1.045 527 T CA -0.905 61.208 62.100 0.021 0.000 1.114 527 T CB 0.629 69.522 68.868 0.042 0.000 0.965 527 T HN 0.087 nan 8.240 nan 0.000 0.540 528 P HA 0.338 nan 4.420 nan 0.000 0.277 528 P C 0.726 177.977 177.300 -0.081 0.000 1.240 528 P CA -0.814 62.246 63.100 -0.066 0.000 0.798 528 P CB 0.723 32.383 31.700 -0.068 0.000 0.979 529 K N 1.296 121.614 120.400 -0.137 0.000 2.280 529 K HA -0.084 4.236 4.320 -0.001 0.000 0.202 529 K C 0.031 176.547 176.600 -0.139 0.000 1.047 529 K CA 0.631 56.839 56.287 -0.131 0.000 0.942 529 K CB -0.554 31.849 32.500 -0.161 0.000 0.739 529 K HN 0.493 nan 8.250 nan 0.000 0.457 530 N N 1.555 120.133 118.700 -0.205 0.000 2.754 530 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 530 N C -0.846 174.516 175.510 -0.246 0.000 1.093 530 N CA 0.808 53.758 53.050 -0.168 0.000 0.699 530 N CB -1.034 37.456 38.487 0.005 0.000 1.016 530 N HN 0.411 nan 8.380 nan 0.000 0.552 531 E N -0.576 119.325 120.200 -0.498 0.000 2.187 531 E HA 0.432 4.782 4.350 -0.001 0.000 0.268 531 E C -0.570 175.671 176.600 -0.598 0.000 0.896 531 E CA -0.443 55.742 56.400 -0.357 0.000 0.766 531 E CB 1.055 30.629 29.700 -0.209 0.000 1.142 531 E HN 0.127 nan 8.360 nan 0.000 0.408 532 W N 1.476 122.781 121.300 0.009 0.000 2.864 532 W HA 0.260 4.919 4.660 -0.001 0.000 0.343 532 W C 0.826 177.372 176.519 0.044 0.000 1.109 532 W CA -0.663 56.704 57.345 0.037 0.000 1.192 532 W CB 1.062 30.541 29.460 0.033 0.000 1.426 532 W HN 0.258 nan 8.180 nan 0.000 0.529 533 V N 0.604 120.719 119.914 0.334 0.000 2.535 533 V HA -0.041 4.079 4.120 -0.001 0.000 0.246 533 V C 0.886 177.095 176.094 0.191 0.000 1.045 533 V CA 1.908 64.330 62.300 0.203 0.000 1.058 533 V CB -0.711 31.213 31.823 0.169 0.000 0.689 533 V HN 0.705 nan 8.190 nan 0.000 0.461 534 T N -2.302 112.398 114.554 0.244 0.000 2.773 534 T HA 0.320 4.670 4.350 -0.001 0.000 0.278 534 T C 0.838 175.623 174.700 0.141 0.000 1.011 534 T CA 0.033 62.234 62.100 0.169 0.000 1.014 534 T CB 1.817 70.778 68.868 0.154 0.000 1.293 534 T HN 0.385 nan 8.240 nan 0.000 0.554 535 E N -0.822 119.427 120.200 0.081 0.000 2.347 535 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 535 E C 0.167 176.725 176.600 -0.070 0.000 1.008 535 E CA -0.385 56.016 56.400 0.002 0.000 0.852 535 E CB -0.142 29.561 29.700 0.005 0.000 0.783 535 E HN 0.621 nan 8.360 nan 0.000 0.505 536 W N 2.722 123.915 121.300 -0.178 0.000 2.295 536 W HA 0.031 4.691 4.660 -0.001 0.000 0.335 536 W C -0.179 176.002 176.519 -0.563 0.000 1.351 536 W CA 0.129 57.317 57.345 -0.261 0.000 1.273 536 W CB 0.527 29.888 29.460 -0.165 0.000 1.214 536 W HN -0.138 nan 8.180 nan 0.000 0.563 537 R N 6.094 125.683 120.500 -1.517 0.000 2.744 537 R HA 0.400 4.739 4.340 -0.001 0.000 0.279 537 R C -2.481 172.633 176.300 -1.977 0.000 0.977 537 R CA -2.463 52.534 56.100 -1.838 0.000 0.906 537 R CB 0.842 30.488 30.300 -1.089 0.000 1.197 537 R HN 0.280 nan 8.270 nan 0.000 0.463 538 P HA 0.101 nan 4.420 nan 0.000 0.268 538 P C 0.527 177.462 177.300 -0.607 0.000 1.205 538 P CA -0.132 62.437 63.100 -0.885 0.000 0.771 538 P CB 0.726 31.878 31.700 -0.913 0.000 0.858 539 K N 1.937 122.243 120.400 -0.157 0.000 2.144 539 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 539 K C 1.623 178.175 176.600 -0.081 0.000 1.047 539 K CA 2.095 58.346 56.287 -0.060 0.000 0.927 539 K CB -0.555 32.018 32.500 0.121 0.000 0.716 539 K HN 0.676 nan 8.250 nan 0.000 0.454 540 Y N 0.467 120.740 120.300 -0.044 0.000 2.502 540 Y HA 0.218 4.768 4.550 -0.001 0.000 0.295 540 Y C 0.648 176.501 175.900 -0.078 0.000 1.193 540 Y CA -0.579 57.492 58.100 -0.047 0.000 1.295 540 Y CB -0.388 38.052 38.460 -0.033 0.000 1.059 540 Y HN -0.128 nan 8.280 nan 0.000 0.514 541 E N 0.000 119.950 120.200 -0.417 0.000 2.725 541 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 541 E CA 0.000 56.180 56.400 -0.367 0.000 0.976 541 E CB 0.000 29.408 29.700 -0.487 0.000 0.812 541 E HN 0.000 nan 8.360 nan 0.000 0.440