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 2fvk_1_C 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 RCXXXXXXXX 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 0.000 177.240 177.300 -0.101 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 3 I N -2.490 117.961 120.570 -0.199 0.000 3.941 3 I HA 0.304 4.474 4.170 -0.000 0.000 0.321 3 I C -0.480 175.355 176.117 -0.469 0.000 1.284 3 I CA 0.069 61.149 61.300 -0.367 0.000 1.226 3 I CB -0.018 37.674 38.000 -0.513 0.000 1.045 3 I HN 0.155 nan 8.210 nan 0.000 0.420 4 Y N 1.246 121.539 120.300 -0.012 0.000 2.446 4 Y HA 0.380 4.930 4.550 -0.000 0.000 0.345 4 Y C 0.634 176.524 175.900 -0.016 0.000 0.984 4 Y CA -1.112 56.979 58.100 -0.015 0.000 1.058 4 Y CB 1.320 39.770 38.460 -0.017 0.000 1.220 4 Y HN -0.128 nan 8.280 nan 0.000 0.455 5 D N 1.207 121.700 120.400 0.155 0.000 2.144 5 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 5 D C -0.249 176.085 176.300 0.056 0.000 0.978 5 D CA 1.589 55.633 54.000 0.075 0.000 0.833 5 D CB 0.431 41.261 40.800 0.050 0.000 0.961 5 D HN 0.200 nan 8.370 nan 0.000 0.470 6 L N 0.314 121.570 121.223 0.054 0.000 2.493 6 L HA 0.401 4.741 4.340 -0.000 0.000 0.265 6 L C -1.655 175.192 176.870 -0.039 0.000 0.954 6 L CA -0.499 54.338 54.840 -0.006 0.000 0.844 6 L CB 2.131 44.169 42.059 -0.035 0.000 1.302 6 L HN -0.219 nan 8.230 nan 0.000 0.405 7 I N 5.806 126.345 120.570 -0.052 0.000 2.465 7 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 7 I C -0.688 175.366 176.117 -0.106 0.000 1.014 7 I CA -0.599 60.651 61.300 -0.083 0.000 1.093 7 I CB 1.932 39.908 38.000 -0.041 0.000 1.267 7 I HN 0.476 nan 8.210 nan 0.000 0.431 8 I N 6.313 126.810 120.570 -0.121 0.000 2.330 8 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 8 I C -0.178 175.879 176.117 -0.099 0.000 1.001 8 I CA -0.562 60.659 61.300 -0.130 0.000 1.193 8 I CB 0.797 38.713 38.000 -0.140 0.000 1.345 8 I HN 0.473 nan 8.210 nan 0.000 0.461 9 K N 4.763 125.112 120.400 -0.085 0.000 2.238 9 K HA 0.471 4.791 4.320 -0.000 0.000 0.239 9 K C 0.170 176.741 176.600 -0.048 0.000 0.987 9 K CA -0.883 55.370 56.287 -0.057 0.000 0.857 9 K CB 1.048 33.525 32.500 -0.040 0.000 1.154 9 K HN 0.538 nan 8.250 nan 0.000 0.439 10 N N -0.650 118.030 118.700 -0.033 0.000 2.741 10 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 10 N C -0.222 175.271 175.510 -0.029 0.000 1.112 10 N CA 1.196 54.232 53.050 -0.022 0.000 0.750 10 N CB -1.305 37.177 38.487 -0.009 0.000 1.119 10 N HN 0.854 nan 8.380 nan 0.000 0.561 11 G N -0.209 108.565 108.800 -0.043 0.000 2.509 11 G HA2 0.758 4.718 3.960 -0.000 0.000 0.328 11 G HA3 0.758 4.718 3.960 -0.000 0.000 0.328 11 G C -0.112 174.760 174.900 -0.046 0.000 1.194 11 G CA -0.689 44.387 45.100 -0.040 0.000 0.967 11 G HN 0.168 nan 8.290 nan 0.000 0.488 12 I N 0.974 121.541 120.570 -0.004 0.000 2.355 12 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 12 I C -0.242 175.898 176.117 0.038 0.000 0.999 12 I CA -0.465 60.850 61.300 0.026 0.000 1.163 12 I CB 1.741 39.827 38.000 0.143 0.000 1.316 12 I HN 0.177 nan 8.210 nan 0.000 0.454 13 I N 5.510 125.954 120.570 -0.211 0.000 2.471 13 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 13 I C 0.048 176.087 176.117 -0.130 0.000 1.079 13 I CA 0.169 61.322 61.300 -0.246 0.000 1.398 13 I CB 0.879 38.540 38.000 -0.565 0.000 1.403 13 I HN 0.589 nan 8.210 nan 0.000 0.530 14 C N 6.521 125.793 119.300 -0.048 0.000 2.345 14 C HA 0.706 5.166 4.460 -0.000 0.000 0.323 14 C C 0.601 175.577 174.990 -0.023 0.000 1.276 14 C CA -0.142 58.827 59.018 -0.080 0.000 1.543 14 C CB 0.404 27.995 27.740 -0.248 0.000 2.211 14 C HN 0.933 nan 8.230 nan 0.000 0.493 15 T N 1.941 116.503 114.554 0.013 0.000 2.807 15 T HA 0.627 4.977 4.350 -0.000 0.000 0.277 15 T C 1.020 175.722 174.700 0.003 0.000 1.006 15 T CA 0.140 62.261 62.100 0.035 0.000 1.006 15 T CB 1.305 70.225 68.868 0.087 0.000 1.274 15 T HN 0.876 nan 8.240 nan 0.000 0.569 16 A N 0.201 123.029 122.820 0.015 0.000 2.172 16 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 16 A C 2.079 179.659 177.584 -0.007 0.000 1.154 16 A CA 1.538 53.574 52.037 -0.002 0.000 0.701 16 A CB -0.986 18.015 19.000 0.003 0.000 0.789 16 A HN 1.245 nan 8.150 nan 0.000 0.465 17 S N -2.451 113.252 115.700 0.005 0.000 2.728 17 S HA 0.230 4.700 4.470 -0.000 0.000 0.257 17 S C -0.323 174.282 174.600 0.009 0.000 1.060 17 S CA -0.375 57.826 58.200 0.001 0.000 1.126 17 S CB 0.398 63.598 63.200 -0.001 0.000 1.099 17 S HN 0.299 nan 8.310 nan 0.000 0.617 18 D N 1.003 121.427 120.400 0.040 0.000 2.671 18 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 18 D C -1.249 175.139 176.300 0.148 0.000 1.114 18 D CA -0.323 53.731 54.000 0.089 0.000 0.858 18 D CB 2.297 43.156 40.800 0.099 0.000 1.544 18 D HN 0.215 nan 8.370 nan 0.000 0.471 19 I N 2.311 122.987 120.570 0.176 0.000 2.478 19 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 19 I C -1.204 175.108 176.117 0.325 0.000 1.042 19 I CA -0.851 60.550 61.300 0.169 0.000 1.067 19 I CB 1.435 39.457 38.000 0.037 0.000 1.233 19 I HN 0.373 nan 8.210 nan 0.000 0.431 20 Y N 4.046 124.378 120.300 0.054 0.000 2.620 20 Y HA 0.757 5.307 4.550 -0.000 0.000 0.331 20 Y C -1.086 174.852 175.900 0.063 0.000 1.173 20 Y CA -1.419 56.713 58.100 0.054 0.000 1.076 20 Y CB 0.948 39.426 38.460 0.030 0.000 1.336 20 Y HN 0.529 nan 8.280 nan 0.000 0.459 21 A N 2.174 125.039 122.820 0.075 0.000 2.354 21 A HA 0.844 5.164 4.320 -0.000 0.000 0.281 21 A C -0.088 177.488 177.584 -0.013 0.000 1.174 21 A CA 0.537 52.566 52.037 -0.012 0.000 0.828 21 A CB -0.572 18.451 19.000 0.039 0.000 1.099 21 A HN 1.848 nan 8.150 nan 0.000 0.516 22 A N 2.889 125.632 122.820 -0.129 0.000 2.540 22 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 22 A C -0.936 176.591 177.584 -0.095 0.000 1.083 22 A CA -0.741 51.256 52.037 -0.066 0.000 0.650 22 A CB 0.807 19.799 19.000 -0.013 0.000 1.292 22 A HN 0.729 nan 8.150 nan 0.000 0.435 23 E N -0.111 120.056 120.200 -0.055 0.000 2.244 23 E HA 0.679 5.029 4.350 -0.000 0.000 0.266 23 E C -1.259 175.291 176.600 -0.083 0.000 0.914 23 E CA -0.619 55.739 56.400 -0.069 0.000 0.794 23 E CB 2.320 31.990 29.700 -0.050 0.000 1.210 23 E HN 0.499 nan 8.360 nan 0.000 0.414 24 I N 1.198 121.704 120.570 -0.107 0.000 2.465 24 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 24 I C -0.556 175.448 176.117 -0.189 0.000 1.014 24 I CA -0.872 60.350 61.300 -0.131 0.000 1.093 24 I CB 1.933 39.866 38.000 -0.111 0.000 1.267 24 I HN 0.462 nan 8.210 nan 0.000 0.431 25 A N 6.006 128.651 122.820 -0.291 0.000 2.330 25 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 25 A C -0.822 176.531 177.584 -0.385 0.000 1.155 25 A CA -0.523 51.221 52.037 -0.488 0.000 0.803 25 A CB 1.415 19.749 19.000 -1.110 0.000 1.208 25 A HN 0.450 nan 8.150 nan 0.000 0.477 26 V N 2.988 122.760 119.914 -0.236 0.000 2.604 26 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 26 V C -0.130 175.991 176.094 0.044 0.000 1.043 26 V CA -0.690 61.558 62.300 -0.087 0.000 0.888 26 V CB 1.832 33.621 31.823 -0.057 0.000 0.995 26 V HN 0.996 nan 8.190 nan 0.000 0.429 27 N N 2.889 121.639 118.700 0.083 0.000 2.367 27 N HA 0.252 4.991 4.740 -0.000 0.000 0.278 27 N C -0.685 174.864 175.510 0.065 0.000 1.117 27 N CA -0.584 52.542 53.050 0.127 0.000 0.867 27 N CB 1.527 40.164 38.487 0.250 0.000 1.649 27 N HN 0.677 nan 8.380 nan 0.000 0.479 28 N N 1.430 120.157 118.700 0.044 0.000 2.727 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 28 N C 0.694 176.211 175.510 0.011 0.000 1.048 28 N CA 1.720 54.783 53.050 0.022 0.000 0.714 28 N CB -1.364 37.134 38.487 0.018 0.000 0.959 28 N HN 1.009 nan 8.380 nan 0.000 0.544 29 G N -1.735 107.071 108.800 0.010 0.000 2.159 29 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 29 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 29 G C 0.015 174.910 174.900 -0.008 0.000 0.977 29 G CA 0.924 46.024 45.100 -0.000 0.000 0.652 29 G HN 0.538 nan 8.290 nan 0.000 0.531 30 K N -0.445 119.952 120.400 -0.005 0.000 2.435 30 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 30 K C 0.061 176.648 176.600 -0.022 0.000 0.954 30 K CA -0.989 55.289 56.287 -0.015 0.000 0.820 30 K CB 2.868 35.359 32.500 -0.014 0.000 1.292 30 K HN 0.019 nan 8.250 nan 0.000 0.436 31 V N 3.328 123.221 119.914 -0.035 0.000 2.529 31 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 31 V C 0.852 176.917 176.094 -0.047 0.000 1.028 31 V CA 0.618 62.888 62.300 -0.051 0.000 1.074 31 V CB 0.909 32.706 31.823 -0.044 0.000 0.958 31 V HN 0.725 nan 8.190 nan 0.000 0.481 32 Q N 3.179 122.931 119.800 -0.080 0.000 2.353 32 Q HA 0.394 4.734 4.340 -0.000 0.000 0.240 32 Q C -0.284 175.672 176.000 -0.073 0.000 0.868 32 Q CA 0.149 55.922 55.803 -0.049 0.000 0.944 32 Q CB 1.341 30.094 28.738 0.024 0.000 1.104 32 Q HN 0.606 nan 8.270 nan 0.000 0.531 33 L N 0.260 121.398 121.223 -0.141 0.000 2.592 33 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 33 L C -1.867 174.943 176.870 -0.100 0.000 0.926 33 L CA -0.257 54.512 54.840 -0.119 0.000 0.885 33 L CB 1.977 43.919 42.059 -0.195 0.000 1.380 33 L HN -0.077 nan 8.230 nan 0.000 0.415 34 I N 4.163 124.712 120.570 -0.035 0.000 2.436 34 I HA 0.889 5.059 4.170 -0.000 0.000 0.289 34 I C -0.280 175.851 176.117 0.022 0.000 1.010 34 I CA -0.446 60.855 61.300 0.002 0.000 1.098 34 I CB 1.797 39.837 38.000 0.067 0.000 1.266 34 I HN 0.790 nan 8.210 nan 0.000 0.434 35 A N 3.853 126.684 122.820 0.019 0.000 2.609 35 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 35 A C 0.359 177.965 177.584 0.036 0.000 1.096 35 A CA 0.012 52.068 52.037 0.031 0.000 0.684 35 A CB 1.158 20.166 19.000 0.014 0.000 1.282 35 A HN 0.779 nan 8.150 nan 0.000 0.412 36 A N 0.282 123.129 122.820 0.045 0.000 1.883 36 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 36 A C 1.278 178.875 177.584 0.023 0.000 1.186 36 A CA 2.382 54.446 52.037 0.044 0.000 0.624 36 A CB -0.392 18.633 19.000 0.042 0.000 0.822 36 A HN 2.168 nan 8.150 nan 0.000 0.444 37 S N -1.360 114.350 115.700 0.017 0.000 2.614 37 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 37 S C -1.174 173.432 174.600 0.010 0.000 1.161 37 S CA -0.686 57.520 58.200 0.010 0.000 0.969 37 S CB 0.614 63.823 63.200 0.014 0.000 1.059 37 S HN 0.260 nan 8.310 nan 0.000 0.482 38 I N 3.498 124.069 120.570 0.003 0.000 2.362 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 38 I C -0.071 176.061 176.117 0.025 0.000 0.994 38 I CA -0.805 60.503 61.300 0.014 0.000 1.158 38 I CB 1.508 39.499 38.000 -0.013 0.000 1.315 38 I HN 0.625 nan 8.210 nan 0.000 0.451 39 D N 9.642 130.066 120.400 0.041 0.000 2.570 39 D HA -0.040 4.600 4.640 -0.000 0.000 0.243 39 D C -1.273 175.053 176.300 0.042 0.000 1.171 39 D CA -1.154 52.870 54.000 0.038 0.000 0.879 39 D CB 1.166 41.992 40.800 0.043 0.000 1.143 39 D HN 0.298 nan 8.370 nan 0.000 0.511 40 P HA -0.171 nan 4.420 nan 0.000 0.219 40 P C 1.214 178.532 177.300 0.029 0.000 1.146 40 P CA 0.899 64.013 63.100 0.023 0.000 0.808 40 P CB 0.028 31.736 31.700 0.013 0.000 0.779 41 S N -0.532 115.184 115.700 0.027 0.000 2.474 41 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 41 S C 1.887 176.502 174.600 0.026 0.000 0.997 41 S CA 0.464 58.677 58.200 0.021 0.000 0.949 41 S CB -1.435 61.773 63.200 0.014 0.000 0.766 41 S HN 0.113 nan 8.310 nan 0.000 0.517 42 L N 1.072 122.325 121.223 0.050 0.000 2.552 42 L HA 0.288 4.628 4.340 -0.000 0.000 0.227 42 L C 1.311 178.240 176.870 0.098 0.000 1.146 42 L CA 0.157 55.034 54.840 0.061 0.000 0.858 42 L CB -0.527 41.607 42.059 0.125 0.000 0.969 42 L HN 0.462 nan 8.230 nan 0.000 0.451 43 G N -1.883 106.973 108.800 0.094 0.000 2.448 43 G HA2 0.367 4.327 3.960 -0.000 0.000 0.324 43 G HA3 0.367 4.327 3.960 -0.000 0.000 0.324 43 G C 0.324 175.253 174.900 0.048 0.000 1.203 43 G CA -0.298 44.861 45.100 0.099 0.000 0.954 43 G HN -0.100 nan 8.290 nan 0.000 0.480 44 S N 0.215 115.941 115.700 0.043 0.000 2.395 44 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 44 S C 0.772 175.383 174.600 0.017 0.000 1.027 44 S CA 0.877 59.091 58.200 0.023 0.000 0.965 44 S CB 0.073 63.285 63.200 0.021 0.000 0.812 44 S HN 0.650 nan 8.310 nan 0.000 0.482 45 E N 0.362 120.570 120.200 0.014 0.000 2.248 45 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 45 E C -1.760 174.828 176.600 -0.020 0.000 0.877 45 E CA -0.407 55.992 56.400 -0.002 0.000 0.759 45 E CB 2.174 31.870 29.700 -0.006 0.000 1.182 45 E HN -0.094 nan 8.360 nan 0.000 0.418 46 V N 5.019 124.914 119.914 -0.031 0.000 2.487 46 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 46 V C -0.412 175.628 176.094 -0.090 0.000 1.028 46 V CA -0.623 61.646 62.300 -0.051 0.000 0.860 46 V CB 1.571 33.379 31.823 -0.024 0.000 0.991 46 V HN 0.603 nan 8.190 nan 0.000 0.427 47 I N 3.440 123.918 120.570 -0.153 0.000 2.362 47 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 47 I C -0.549 175.471 176.117 -0.161 0.000 0.994 47 I CA -0.446 60.708 61.300 -0.244 0.000 1.158 47 I CB 1.749 39.440 38.000 -0.516 0.000 1.315 47 I HN 0.532 nan 8.210 nan 0.000 0.451 48 D N 5.529 125.875 120.400 -0.091 0.000 2.365 48 D HA 0.278 4.918 4.640 -0.000 0.000 0.237 48 D C 0.835 177.116 176.300 -0.033 0.000 1.190 48 D CA -0.104 53.873 54.000 -0.040 0.000 0.867 48 D CB 1.731 42.536 40.800 0.008 0.000 1.050 48 D HN 0.646 nan 8.370 nan 0.000 0.491 49 A N 3.985 126.775 122.820 -0.050 0.000 2.119 49 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 49 A C 0.848 178.436 177.584 0.005 0.000 1.153 49 A CA 0.532 52.548 52.037 -0.035 0.000 0.692 49 A CB -0.451 18.521 19.000 -0.046 0.000 0.799 49 A HN 0.798 nan 8.150 nan 0.000 0.458 50 E N -2.718 117.496 120.200 0.023 0.000 2.389 50 E HA -0.250 4.100 4.350 -0.000 0.000 0.243 50 E C 0.832 177.451 176.600 0.032 0.000 1.154 50 E CA 0.378 56.811 56.400 0.055 0.000 0.723 50 E CB -2.139 27.638 29.700 0.128 0.000 1.261 50 E HN 1.517 nan 8.360 nan 0.000 0.390 51 G N -1.504 107.292 108.800 -0.007 0.000 2.176 51 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 51 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 51 G C 0.440 175.269 174.900 -0.118 0.000 0.979 51 G CA 0.312 45.384 45.100 -0.046 0.000 0.641 51 G HN 1.002 nan 8.290 nan 0.000 0.530 52 A N -0.273 122.501 122.820 -0.077 0.000 2.346 52 A HA 0.702 5.022 4.320 -0.000 0.000 0.252 52 A C 0.292 177.834 177.584 -0.070 0.000 1.089 52 A CA -0.242 51.736 52.037 -0.097 0.000 0.797 52 A CB 0.265 19.280 19.000 0.025 0.000 1.047 52 A HN 0.629 nan 8.150 nan 0.000 0.494 53 F N -0.196 119.849 119.950 0.159 0.000 2.471 53 F HA 0.324 4.851 4.527 -0.000 0.000 0.353 53 F C 0.392 176.314 175.800 0.202 0.000 1.113 53 F CA 0.313 58.394 58.000 0.136 0.000 1.262 53 F CB 0.616 39.681 39.000 0.108 0.000 1.146 53 F HN 0.253 nan 8.300 nan 0.000 0.578 54 I N 2.514 123.273 120.570 0.316 0.000 2.362 54 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 54 I C -0.019 176.210 176.117 0.186 0.000 0.994 54 I CA -0.480 60.939 61.300 0.200 0.000 1.158 54 I CB 1.553 39.584 38.000 0.052 0.000 1.315 54 I HN 0.583 nan 8.210 nan 0.000 0.451 55 T N 3.344 118.041 114.554 0.238 0.000 2.950 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 55 T C -2.765 171.999 174.700 0.107 0.000 1.035 55 T CA -2.484 59.723 62.100 0.179 0.000 1.028 55 T CB 1.885 70.935 68.868 0.303 0.000 1.109 55 T HN 0.122 nan 8.240 nan 0.000 0.514 56 P HA 0.284 nan 4.420 nan 0.000 0.270 56 P C 0.599 177.933 177.300 0.056 0.000 1.223 56 P CA -0.038 63.095 63.100 0.055 0.000 0.785 56 P CB -0.045 31.691 31.700 0.060 0.000 0.923 57 G N 1.044 109.858 108.800 0.023 0.000 2.491 57 G HA2 0.363 4.323 3.960 -0.000 0.000 0.238 57 G HA3 0.363 4.323 3.960 -0.000 0.000 0.238 57 G C 0.474 175.389 174.900 0.025 0.000 1.277 57 G CA -0.091 45.011 45.100 0.003 0.000 0.851 57 G HN 0.604 nan 8.290 nan 0.000 0.573 58 G N -0.501 108.310 108.800 0.017 0.000 2.491 58 G HA2 0.424 4.384 3.960 -0.000 0.000 0.242 58 G HA3 0.424 4.384 3.960 -0.000 0.000 0.242 58 G C -0.218 174.697 174.900 0.025 0.000 1.266 58 G CA -0.519 44.601 45.100 0.034 0.000 0.844 58 G HN 0.620 nan 8.290 nan 0.000 0.571 59 I N 1.502 122.099 120.570 0.046 0.000 2.411 59 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 59 I C -0.950 175.207 176.117 0.066 0.000 1.012 59 I CA -0.639 60.690 61.300 0.048 0.000 1.119 59 I CB 1.957 39.996 38.000 0.065 0.000 1.261 59 I HN 0.300 nan 8.210 nan 0.000 0.448 60 D N 5.883 126.312 120.400 0.048 0.000 2.443 60 D HA 0.380 5.020 4.640 -0.000 0.000 0.221 60 D C 0.484 176.828 176.300 0.072 0.000 1.097 60 D CA -0.205 53.839 54.000 0.073 0.000 0.865 60 D CB 1.835 42.663 40.800 0.048 0.000 1.034 60 D HN 0.626 nan 8.370 nan 0.000 0.511 61 A N 3.650 126.546 122.820 0.127 0.000 2.337 61 A HA 0.031 4.351 4.320 -0.000 0.000 0.227 61 A C 0.504 178.171 177.584 0.137 0.000 1.259 61 A CA -0.012 52.067 52.037 0.071 0.000 0.870 61 A CB -0.312 18.778 19.000 0.150 0.000 0.927 61 A HN 0.687 nan 8.150 nan 0.000 0.497 62 H N -0.541 118.601 119.070 0.119 0.000 2.488 62 H HA 0.504 5.060 4.556 -0.000 0.000 0.237 62 H C -1.711 173.737 175.328 0.200 0.000 1.395 62 H CA -0.351 55.828 56.048 0.219 0.000 1.491 62 H CB 0.716 30.646 29.762 0.280 0.000 1.567 62 H HN 0.049 nan 8.280 nan 0.000 0.508 63 V N 3.612 123.695 119.914 0.280 0.000 2.540 63 V HA 0.241 4.361 4.120 -0.000 0.000 0.302 63 V C -0.235 175.978 176.094 0.197 0.000 1.035 63 V CA -0.847 61.608 62.300 0.257 0.000 0.873 63 V CB 1.652 33.560 31.823 0.142 0.000 0.992 63 V HN 0.688 nan 8.190 nan 0.000 0.428 64 H N 3.095 122.420 119.070 0.425 0.000 2.504 64 H HA 0.636 5.192 4.556 -0.000 0.000 0.322 64 H C -0.752 174.688 175.328 0.187 0.000 1.055 64 H CA -0.289 55.953 56.048 0.323 0.000 1.231 64 H CB 2.168 32.065 29.762 0.225 0.000 1.417 64 H HN 0.384 nan 8.280 nan 0.000 0.472 65 V N 2.263 122.332 119.914 0.259 0.000 2.919 65 V HA 0.013 4.133 4.120 -0.000 0.000 0.316 65 V C 0.206 176.391 176.094 0.152 0.000 1.077 65 V CA -0.977 61.401 62.300 0.129 0.000 0.977 65 V CB 2.502 34.306 31.823 -0.032 0.000 1.039 65 V HN 0.711 nan 8.190 nan 0.000 0.441 66 D N 2.125 122.592 120.400 0.111 0.000 2.487 66 D HA 0.306 4.946 4.640 -0.000 0.000 0.243 66 D C -0.244 176.193 176.300 0.229 0.000 1.154 66 D CA 0.439 54.523 54.000 0.138 0.000 0.876 66 D CB 0.578 41.447 40.800 0.115 0.000 1.161 66 D HN 0.743 nan 8.370 nan 0.000 0.478 67 E N 2.195 122.510 120.200 0.192 0.000 2.393 67 E HA 0.462 4.812 4.350 -0.000 0.000 0.273 67 E C -2.397 174.256 176.600 0.088 0.000 0.918 67 E CA -1.601 54.903 56.400 0.173 0.000 0.773 67 E CB 1.025 30.844 29.700 0.198 0.000 1.275 67 E HN 0.050 nan 8.360 nan 0.000 0.451 68 P HA -0.062 nan 4.420 nan 0.000 0.220 68 P C 0.734 178.052 177.300 0.030 0.000 1.148 68 P CA 1.018 64.127 63.100 0.015 0.000 0.803 68 P CB 0.207 31.890 31.700 -0.028 0.000 0.782 69 L N -1.077 120.171 121.223 0.043 0.000 2.509 69 L HA 0.085 4.425 4.340 -0.000 0.000 0.222 69 L C 0.472 177.367 176.870 0.042 0.000 1.123 69 L CA 0.265 55.135 54.840 0.049 0.000 0.856 69 L CB -0.713 41.390 42.059 0.074 0.000 0.985 69 L HN 0.007 nan 8.230 nan 0.000 0.456 70 K N 0.341 120.772 120.400 0.052 0.000 3.278 70 K HA -0.231 4.089 4.320 -0.000 0.000 0.270 70 K C 1.050 177.658 176.600 0.014 0.000 0.955 70 K CA 0.205 56.520 56.287 0.047 0.000 0.723 70 K CB -1.528 30.998 32.500 0.043 0.000 1.382 70 K HN 0.168 nan 8.250 nan 0.000 0.461 71 L N 0.268 121.495 121.223 0.007 0.000 2.042 71 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 71 L C 1.446 178.255 176.870 -0.102 0.000 1.076 71 L CA 1.867 56.662 54.840 -0.075 0.000 0.749 71 L CB 0.019 42.038 42.059 -0.067 0.000 0.893 71 L HN 0.480 nan 8.230 nan 0.000 0.432 72 L N -0.147 121.060 121.223 -0.027 0.000 2.912 72 L HA 0.400 4.740 4.340 -0.000 0.000 0.240 72 L C 1.112 178.044 176.870 0.103 0.000 1.262 72 L CA -0.114 54.729 54.840 0.005 0.000 1.058 72 L CB -1.195 40.888 42.059 0.039 0.000 1.383 72 L HN 0.422 nan 8.230 nan 0.000 0.512 73 G N 0.409 109.238 108.800 0.049 0.000 2.601 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 73 G C -0.318 174.660 174.900 0.131 0.000 1.289 73 G CA -0.497 44.648 45.100 0.075 0.000 0.920 73 G HN 0.336 nan 8.290 nan 0.000 0.571 74 D N 0.438 120.928 120.400 0.149 0.000 2.343 74 D HA 0.423 5.063 4.640 -0.000 0.000 0.255 74 D C 0.421 176.842 176.300 0.201 0.000 1.187 74 D CA 0.152 54.241 54.000 0.149 0.000 0.875 74 D CB 1.427 42.297 40.800 0.117 0.000 1.136 74 D HN 0.348 nan 8.370 nan 0.000 0.469 75 V N 3.107 123.066 119.914 0.074 0.000 2.547 75 V HA 0.052 4.171 4.120 -0.000 0.000 0.299 75 V C 1.673 177.731 176.094 -0.060 0.000 1.040 75 V CA -0.645 61.584 62.300 -0.118 0.000 0.913 75 V CB 1.791 33.543 31.823 -0.119 0.000 0.992 75 V HN 0.461 nan 8.190 nan 0.000 0.449 76 V N -0.168 119.668 119.914 -0.131 0.000 2.667 76 V HA 0.036 4.156 4.120 -0.000 0.000 0.252 76 V C 0.560 176.658 176.094 0.008 0.000 1.065 76 V CA 1.072 63.338 62.300 -0.056 0.000 1.083 76 V CB -0.415 31.349 31.823 -0.099 0.000 0.692 76 V HN 0.780 nan 8.190 nan 0.000 0.468 77 D N 2.328 122.741 120.400 0.020 0.000 2.225 77 D HA 0.457 5.097 4.640 -0.000 0.000 0.248 77 D C 0.712 177.113 176.300 0.169 0.000 1.096 77 D CA 0.525 54.635 54.000 0.182 0.000 0.863 77 D CB 1.682 42.596 40.800 0.191 0.000 1.156 77 D HN 0.666 nan 8.370 nan 0.000 0.450 78 T N -0.727 113.952 114.554 0.208 0.000 2.810 78 T HA 0.138 4.488 4.350 -0.000 0.000 0.277 78 T C 1.303 175.877 174.700 -0.210 0.000 0.973 78 T CA -0.629 61.432 62.100 -0.065 0.000 0.949 78 T CB 0.712 69.449 68.868 -0.219 0.000 1.075 78 T HN 0.137 nan 8.240 nan 0.000 0.537 79 M N 0.243 119.559 119.600 -0.474 0.000 2.159 79 M HA 0.007 4.487 4.480 -0.000 0.000 0.263 79 M C 2.250 178.371 176.300 -0.298 0.000 1.063 79 M CA 1.676 56.620 55.300 -0.593 0.000 1.110 79 M CB -1.169 30.715 32.600 -1.194 0.000 1.374 79 M HN 0.926 nan 8.290 nan 0.000 0.411 80 E N -1.028 119.018 120.200 -0.256 0.000 2.049 80 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 80 E C 1.833 178.423 176.600 -0.016 0.000 1.007 80 E CA 2.196 58.532 56.400 -0.107 0.000 0.809 80 E CB -0.289 29.298 29.700 -0.189 0.000 0.749 80 E HN 0.763 nan 8.360 nan 0.000 0.450 81 H N -0.618 118.471 119.070 0.033 0.000 2.357 81 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 81 H C 2.033 177.357 175.328 -0.007 0.000 1.082 81 H CA 0.971 57.033 56.048 0.023 0.000 1.342 81 H CB -0.035 29.751 29.762 0.039 0.000 1.389 81 H HN 0.311 nan 8.280 nan 0.000 0.511 82 A N 0.624 123.495 122.820 0.085 0.000 1.930 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 82 A C 2.484 180.024 177.584 -0.074 0.000 1.175 82 A CA 1.807 53.842 52.037 -0.004 0.000 0.627 82 A CB -0.942 18.056 19.000 -0.002 0.000 0.815 82 A HN 0.580 nan 8.150 nan 0.000 0.443 83 T N -2.344 112.188 114.554 -0.038 0.000 2.857 83 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 83 T C 1.989 176.660 174.700 -0.048 0.000 1.048 83 T CA 1.206 63.307 62.100 0.001 0.000 1.139 83 T CB -0.320 68.604 68.868 0.094 0.000 0.874 83 T HN 0.468 nan 8.240 nan 0.000 0.455 84 R N 0.651 121.045 120.500 -0.178 0.000 2.081 84 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 84 R C 2.800 178.908 176.300 -0.319 0.000 1.131 84 R CA 1.570 57.314 56.100 -0.593 0.000 0.960 84 R CB -0.618 29.210 30.300 -0.786 0.000 0.856 84 R HN 0.448 nan 8.270 nan 0.000 0.436 85 S N -0.233 115.357 115.700 -0.184 0.000 2.355 85 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 85 S C 1.948 176.426 174.600 -0.203 0.000 1.031 85 S CA 1.115 59.219 58.200 -0.161 0.000 0.993 85 S CB -0.224 62.925 63.200 -0.086 0.000 0.859 85 S HN 0.520 nan 8.310 nan 0.000 0.453 86 A N 1.047 123.751 122.820 -0.194 0.000 1.859 86 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 86 A C 2.336 179.790 177.584 -0.218 0.000 1.198 86 A CA 2.204 54.131 52.037 -0.183 0.000 0.629 86 A CB -1.334 17.589 19.000 -0.128 0.000 0.830 86 A HN 0.456 nan 8.150 nan 0.000 0.446 87 V N -0.234 119.559 119.914 -0.202 0.000 2.407 87 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 87 V C 2.972 178.774 176.094 -0.485 0.000 1.055 87 V CA 1.893 64.058 62.300 -0.225 0.000 1.049 87 V CB -1.189 30.586 31.823 -0.080 0.000 0.662 87 V HN 0.647 nan 8.190 nan 0.000 0.455 88 A N 0.009 122.475 122.820 -0.590 0.000 2.125 88 A HA 0.031 4.350 4.320 -0.000 0.000 0.219 88 A C 2.003 179.140 177.584 -0.744 0.000 1.156 88 A CA 1.584 52.987 52.037 -1.056 0.000 0.671 88 A CB -0.501 18.220 19.000 -0.465 0.000 0.794 88 A HN 0.597 nan 8.150 nan 0.000 0.459 89 G N -2.614 105.857 108.800 -0.547 0.000 3.651 89 G HA2 0.424 4.384 3.960 -0.000 0.000 0.279 89 G HA3 0.424 4.384 3.960 -0.000 0.000 0.279 89 G C 0.930 175.474 174.900 -0.593 0.000 1.024 89 G CA 0.385 45.092 45.100 -0.656 0.000 0.813 89 G HN 1.470 nan 8.290 nan 0.000 0.518 90 G N -0.195 108.290 108.800 -0.524 0.000 2.143 90 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 90 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 90 G C 0.284 175.054 174.900 -0.217 0.000 0.981 90 G CA 0.397 45.249 45.100 -0.414 0.000 0.665 90 G HN 0.592 nan 8.290 nan 0.000 0.528 91 T N 0.824 115.268 114.554 -0.183 0.000 2.799 91 T HA 0.548 4.897 4.350 -0.000 0.000 0.286 91 T C 1.329 175.981 174.700 -0.080 0.000 0.973 91 T CA 0.540 62.581 62.100 -0.099 0.000 1.035 91 T CB 1.366 70.182 68.868 -0.086 0.000 0.932 91 T HN 0.646 nan 8.240 nan 0.000 0.469 92 T N -0.860 113.669 114.554 -0.042 0.000 3.043 92 T HA 0.281 4.631 4.350 -0.000 0.000 0.272 92 T C 0.384 175.080 174.700 -0.006 0.000 0.990 92 T CA -0.286 61.801 62.100 -0.022 0.000 0.897 92 T CB 0.358 69.215 68.868 -0.018 0.000 1.111 92 T HN 0.490 nan 8.240 nan 0.000 0.529 93 T N 2.352 116.902 114.554 -0.007 0.000 2.971 93 T HA 0.623 4.973 4.350 -0.000 0.000 0.304 93 T C -0.852 173.843 174.700 -0.009 0.000 1.038 93 T CA -0.702 61.394 62.100 -0.006 0.000 1.007 93 T CB 2.171 71.031 68.868 -0.014 0.000 1.055 93 T HN 0.414 nan 8.240 nan 0.000 0.451 94 V N 0.624 120.537 119.914 -0.003 0.000 2.628 94 V HA 0.954 5.074 4.120 -0.000 0.000 0.306 94 V C -0.719 175.341 176.094 -0.057 0.000 1.045 94 V CA -0.887 61.403 62.300 -0.018 0.000 0.905 94 V CB 1.821 33.635 31.823 -0.014 0.000 0.997 94 V HN 0.626 nan 8.190 nan 0.000 0.436 95 V N 4.082 123.905 119.914 -0.152 0.000 2.350 95 V HA 0.853 4.973 4.120 -0.000 0.000 0.285 95 V C 0.679 176.512 176.094 -0.435 0.000 1.014 95 V CA 0.379 62.454 62.300 -0.376 0.000 0.831 95 V CB 0.574 31.984 31.823 -0.689 0.000 1.000 95 V HN 1.399 nan 8.190 nan 0.000 0.433 96 A N 4.614 127.245 122.820 -0.316 0.000 2.717 96 A HA 0.981 5.301 4.320 -0.000 0.000 0.262 96 A C -0.936 176.368 177.584 -0.466 0.000 1.483 96 A CA -0.402 51.493 52.037 -0.236 0.000 0.889 96 A CB 0.752 19.781 19.000 0.048 0.000 1.604 96 A HN 0.581 nan 8.150 nan 0.000 0.523 97 F N -0.747 119.274 119.950 0.119 0.000 2.556 97 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 97 F C 0.482 176.395 175.800 0.187 0.000 1.106 97 F CA -0.290 57.811 58.000 0.169 0.000 0.911 97 F CB 2.315 41.435 39.000 0.200 0.000 1.190 97 F HN 0.348 nan 8.300 nan 0.000 0.448 98 S N 1.645 117.546 115.700 0.335 0.000 2.429 98 S HA 0.417 4.887 4.470 -0.000 0.000 0.302 98 S C -0.398 174.357 174.600 0.259 0.000 1.115 98 S CA -0.461 57.875 58.200 0.226 0.000 1.095 98 S CB 0.385 63.661 63.200 0.127 0.000 0.987 98 S HN 0.601 nan 8.310 nan 0.000 0.474 99 T N 5.207 119.897 114.554 0.228 0.000 2.761 99 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 99 T C 0.243 175.078 174.700 0.225 0.000 0.934 99 T CA -0.134 62.123 62.100 0.263 0.000 1.091 99 T CB 0.687 69.689 68.868 0.224 0.000 0.896 99 T HN 0.759 nan 8.240 nan 0.000 0.515 100 Q N 2.890 122.833 119.800 0.238 0.000 2.269 100 Q HA -0.083 4.256 4.340 -0.000 0.000 0.300 100 Q C -0.456 175.592 176.000 0.080 0.000 1.070 100 Q CA 0.088 55.927 55.803 0.059 0.000 0.957 100 Q CB 0.346 28.964 28.738 -0.200 0.000 1.131 100 Q HN 0.494 nan 8.270 nan 0.000 0.377 101 D N 4.142 124.564 120.400 0.036 0.000 2.456 101 D HA 0.060 4.700 4.640 -0.000 0.000 0.219 101 D C 0.873 177.177 176.300 0.007 0.000 1.126 101 D CA -0.396 53.634 54.000 0.051 0.000 0.890 101 D CB 1.037 41.858 40.800 0.035 0.000 1.025 101 D HN 0.466 nan 8.370 nan 0.000 0.511 102 V N 2.062 121.986 119.914 0.016 0.000 3.241 102 V HA -0.109 4.011 4.120 -0.000 0.000 0.269 102 V C 1.748 177.849 176.094 0.012 0.000 1.151 102 V CA 1.610 63.899 62.300 -0.018 0.000 1.158 102 V CB -0.830 31.000 31.823 0.011 0.000 0.764 102 V HN 0.474 nan 8.190 nan 0.000 0.508 103 S N -0.468 115.248 115.700 0.027 0.000 2.414 103 S HA 0.056 4.525 4.470 -0.000 0.000 0.227 103 S C 1.056 175.664 174.600 0.013 0.000 1.022 103 S CA 0.045 58.259 58.200 0.023 0.000 0.958 103 S CB -0.372 62.845 63.200 0.028 0.000 0.797 103 S HN 0.590 nan 8.310 nan 0.000 0.493 104 K N 2.392 122.797 120.400 0.009 0.000 2.322 104 K HA 0.390 4.710 4.320 -0.000 0.000 0.283 104 K C -0.096 176.505 176.600 0.002 0.000 1.042 104 K CA 0.103 56.394 56.287 0.006 0.000 0.958 104 K CB 0.658 33.162 32.500 0.006 0.000 0.984 104 K HN 0.290 nan 8.250 nan 0.000 0.473 105 K N 0.420 120.823 120.400 0.006 0.000 2.352 105 K HA 0.600 4.920 4.320 -0.000 0.000 0.240 105 K C 0.309 176.915 176.600 0.009 0.000 1.017 105 K CA -0.524 55.766 56.287 0.004 0.000 0.851 105 K CB 1.893 34.397 32.500 0.006 0.000 1.261 105 K HN 0.772 nan 8.250 nan 0.000 0.451 106 G N 0.995 109.800 108.800 0.008 0.000 2.782 106 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.228 106 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.228 106 G C -2.103 172.806 174.900 0.015 0.000 1.372 106 G CA -0.598 44.509 45.100 0.012 0.000 0.862 106 G HN 0.371 nan 8.290 nan 0.000 0.547 107 P HA -0.058 nan 4.420 nan 0.000 0.218 107 P C 1.887 179.207 177.300 0.034 0.000 1.146 107 P CA 2.465 65.579 63.100 0.024 0.000 0.813 107 P CB -0.077 31.638 31.700 0.024 0.000 0.778 108 S N -2.126 113.595 115.700 0.035 0.000 2.577 108 S HA 0.336 4.806 4.470 -0.000 0.000 0.219 108 S C 1.804 176.431 174.600 0.046 0.000 0.962 108 S CA 0.237 58.466 58.200 0.049 0.000 0.921 108 S CB -0.710 62.519 63.200 0.048 0.000 0.789 108 S HN 0.064 nan 8.310 nan 0.000 0.497 109 A N 2.274 125.112 122.820 0.030 0.000 1.948 109 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 109 A C 2.099 179.696 177.584 0.021 0.000 1.177 109 A CA 1.379 53.427 52.037 0.018 0.000 0.636 109 A CB -0.650 18.352 19.000 0.004 0.000 0.815 109 A HN 0.588 nan 8.150 nan 0.000 0.449 110 L N -1.724 119.522 121.223 0.038 0.000 2.249 110 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 110 L C 3.001 179.912 176.870 0.068 0.000 1.090 110 L CA 0.681 55.551 54.840 0.051 0.000 0.802 110 L CB -0.475 41.624 42.059 0.066 0.000 0.947 110 L HN 0.400 nan 8.230 nan 0.000 0.453 111 A N 0.010 122.891 122.820 0.103 0.000 1.933 111 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 111 A C 2.145 179.763 177.584 0.056 0.000 1.175 111 A CA 1.390 53.522 52.037 0.158 0.000 0.628 111 A CB -0.288 18.850 19.000 0.230 0.000 0.814 111 A HN 0.325 nan 8.150 nan 0.000 0.444 112 E N 0.230 120.455 120.200 0.041 0.000 2.150 112 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 112 E C 2.269 178.836 176.600 -0.056 0.000 0.985 112 E CA 1.178 57.577 56.400 -0.002 0.000 0.814 112 E CB -0.294 29.416 29.700 0.017 0.000 0.752 112 E HN 0.597 nan 8.360 nan 0.000 0.466 113 S N 0.613 116.290 115.700 -0.038 0.000 2.368 113 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 113 S C 2.260 176.797 174.600 -0.105 0.000 1.030 113 S CA 0.945 59.122 58.200 -0.038 0.000 0.999 113 S CB -0.121 63.087 63.200 0.013 0.000 0.844 113 S HN 0.065 nan 8.310 nan 0.000 0.459 114 V N 1.979 121.783 119.914 -0.183 0.000 2.453 114 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 114 V C 2.344 178.080 176.094 -0.596 0.000 1.048 114 V CA 1.535 63.622 62.300 -0.355 0.000 1.049 114 V CB -0.555 31.016 31.823 -0.420 0.000 0.672 114 V HN 0.424 nan 8.190 nan 0.000 0.457 115 K N 0.187 120.210 120.400 -0.629 0.000 2.113 115 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 115 K C 2.109 178.523 176.600 -0.311 0.000 1.047 115 K CA 1.616 57.596 56.287 -0.513 0.000 0.928 115 K CB -0.259 32.123 32.500 -0.196 0.000 0.716 115 K HN 0.404 nan 8.250 nan 0.000 0.446 116 L N 0.895 121.977 121.223 -0.236 0.000 2.042 116 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 116 L C 2.097 178.789 176.870 -0.296 0.000 1.076 116 L CA 1.444 56.167 54.840 -0.194 0.000 0.749 116 L CB -0.485 41.498 42.059 -0.126 0.000 0.893 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 D N -0.481 119.700 120.400 -0.364 0.000 2.103 117 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 117 D C 2.357 178.256 176.300 -0.669 0.000 0.978 117 D CA 1.121 54.749 54.000 -0.620 0.000 0.829 117 D CB -0.219 40.377 40.800 -0.340 0.000 0.981 117 D HN 0.123 nan 8.370 nan 0.000 0.464 118 V N 2.103 121.780 119.914 -0.394 0.000 2.332 118 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 118 V C 1.928 177.944 176.094 -0.129 0.000 1.055 118 V CA 1.863 64.024 62.300 -0.232 0.000 1.038 118 V CB -0.467 31.083 31.823 -0.456 0.000 0.651 118 V HN 0.030 nan 8.190 nan 0.000 0.450 119 D N -0.437 119.858 120.400 -0.175 0.000 2.117 119 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 119 D C 2.164 178.402 176.300 -0.102 0.000 0.987 119 D CA 1.532 55.474 54.000 -0.098 0.000 0.829 119 D CB -0.211 40.536 40.800 -0.088 0.000 0.961 119 D HN 0.571 nan 8.370 nan 0.000 0.460 120 E N -0.111 119.959 120.200 -0.217 0.000 2.051 120 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 120 E C 1.830 178.411 176.600 -0.032 0.000 0.991 120 E CA 1.252 57.539 56.400 -0.188 0.000 0.799 120 E CB -0.357 29.127 29.700 -0.361 0.000 0.748 120 E HN 0.532 nan 8.360 nan 0.000 0.449 121 Y N -0.121 120.156 120.300 -0.039 0.000 2.475 121 Y HA -0.014 4.536 4.550 -0.000 0.000 0.289 121 Y C 2.483 178.380 175.900 -0.004 0.000 1.121 121 Y CA 0.186 58.239 58.100 -0.077 0.000 1.257 121 Y CB 0.022 38.341 38.460 -0.234 0.000 1.026 121 Y HN 0.164 nan 8.280 nan 0.000 0.555 122 S N 0.219 116.018 115.700 0.164 0.000 2.507 122 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 122 S C 1.520 176.169 174.600 0.080 0.000 0.988 122 S CA 1.166 59.446 58.200 0.133 0.000 0.944 122 S CB -0.134 63.126 63.200 0.100 0.000 0.762 122 S HN 0.503 nan 8.310 nan 0.000 0.526 123 E N 0.839 121.079 120.200 0.067 0.000 2.481 123 E HA 0.122 4.472 4.350 -0.000 0.000 0.198 123 E C 0.005 176.622 176.600 0.029 0.000 1.027 123 E CA -0.069 56.355 56.400 0.040 0.000 0.900 123 E CB 0.194 29.912 29.700 0.030 0.000 0.993 123 E HN 0.726 nan 8.360 nan 0.000 0.482 124 Q N 0.315 120.135 119.800 0.034 0.000 2.215 124 Q HA 0.322 4.662 4.340 -0.000 0.000 0.256 124 Q C -0.667 175.313 176.000 -0.033 0.000 0.972 124 Q CA -0.612 55.187 55.803 -0.007 0.000 0.889 124 Q CB 1.605 30.327 28.738 -0.028 0.000 1.281 124 Q HN -0.116 nan 8.270 nan 0.000 0.456 125 T N 2.352 116.864 114.554 -0.069 0.000 2.769 125 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 125 T C -0.284 174.308 174.700 -0.180 0.000 0.931 125 T CA -0.029 61.982 62.100 -0.149 0.000 1.139 125 T CB -0.131 68.617 68.868 -0.201 0.000 0.881 125 T HN 0.219 nan 8.240 nan 0.000 0.532 126 L N 3.986 125.108 121.223 -0.170 0.000 2.296 126 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 126 L C 0.286 177.073 176.870 -0.139 0.000 1.023 126 L CA -0.878 53.915 54.840 -0.079 0.000 0.812 126 L CB 1.255 43.331 42.059 0.028 0.000 1.223 126 L HN 0.698 nan 8.230 nan 0.000 0.421 127 Y N 1.410 121.709 120.300 -0.001 0.000 2.490 127 Y HA 0.043 4.593 4.550 -0.000 0.000 0.285 127 Y C 1.143 177.049 175.900 0.009 0.000 1.117 127 Y CA -0.229 57.876 58.100 0.008 0.000 1.262 127 Y CB 0.464 38.925 38.460 0.003 0.000 1.043 127 Y HN 0.723 nan 8.280 nan 0.000 0.553 128 C N -2.633 116.754 119.300 0.145 0.000 3.323 128 C HA 0.511 4.971 4.460 -0.000 0.000 0.324 128 C C -0.850 174.199 174.990 0.099 0.000 1.428 128 C CA -1.519 57.552 59.018 0.089 0.000 1.368 128 C CB 1.199 28.975 27.740 0.061 0.000 1.731 128 C HN 0.007 nan 8.230 nan 0.000 0.455 129 D N 0.910 121.350 120.400 0.065 0.000 2.362 129 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 129 D C -0.647 175.719 176.300 0.109 0.000 1.132 129 D CA 0.738 54.774 54.000 0.060 0.000 0.907 129 D CB 0.601 41.381 40.800 -0.034 0.000 1.195 129 D HN 0.823 nan 8.370 nan 0.000 0.429 130 Y N -2.053 118.216 120.300 -0.051 0.000 2.492 130 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 130 Y C -0.333 175.500 175.900 -0.111 0.000 0.997 130 Y CA -1.103 56.961 58.100 -0.060 0.000 1.025 130 Y CB 1.289 39.743 38.460 -0.010 0.000 1.263 130 Y HN 0.333 nan 8.280 nan 0.000 0.454 131 G N 2.938 111.598 108.800 -0.234 0.000 2.667 131 G HA2 0.724 4.684 3.960 -0.000 0.000 0.310 131 G HA3 0.724 4.684 3.960 -0.000 0.000 0.310 131 G C -1.936 172.889 174.900 -0.125 0.000 1.259 131 G CA -1.296 43.590 45.100 -0.357 0.000 1.019 131 G HN 0.762 nan 8.290 nan 0.000 0.496 132 L N 0.539 121.708 121.223 -0.088 0.000 2.408 132 L HA 0.402 4.741 4.340 -0.000 0.000 0.268 132 L C -0.558 176.148 176.870 -0.272 0.000 0.986 132 L CA -1.113 53.658 54.840 -0.115 0.000 0.820 132 L CB 2.352 44.503 42.059 0.153 0.000 1.303 132 L HN 0.484 nan 8.230 nan 0.000 0.411 133 H N 2.633 121.543 119.070 -0.267 0.000 2.505 133 H HA 0.365 4.921 4.556 -0.000 0.000 0.355 133 H C -0.721 174.655 175.328 0.080 0.000 1.179 133 H CA -0.640 55.300 56.048 -0.181 0.000 1.343 133 H CB 2.234 31.752 29.762 -0.406 0.000 1.501 133 H HN 0.176 nan 8.280 nan 0.000 0.569 134 L N 2.626 124.036 121.223 0.313 0.000 2.282 134 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 134 L C -0.236 176.848 176.870 0.357 0.000 1.033 134 L CA -0.280 54.743 54.840 0.305 0.000 0.807 134 L CB 0.422 42.646 42.059 0.275 0.000 1.209 134 L HN 0.447 nan 8.230 nan 0.000 0.423 135 I N 5.533 126.328 120.570 0.375 0.000 2.342 135 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 135 I C -0.784 175.527 176.117 0.323 0.000 1.010 135 I CA -0.590 60.947 61.300 0.395 0.000 1.308 135 I CB 1.201 39.470 38.000 0.448 0.000 1.400 135 I HN 0.341 nan 8.210 nan 0.000 0.488 136 L N 7.481 128.879 121.223 0.292 0.000 2.305 136 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 136 L C 0.056 177.082 176.870 0.260 0.000 1.013 136 L CA 0.104 55.042 54.840 0.164 0.000 0.819 136 L CB 1.138 43.264 42.059 0.112 0.000 1.227 136 L HN 0.586 nan 8.230 nan 0.000 0.417 137 F N -0.188 119.837 119.950 0.126 0.000 2.880 137 F HA 0.413 4.940 4.527 -0.000 0.000 0.346 137 F C 0.354 176.204 175.800 0.082 0.000 1.054 137 F CA -0.476 57.588 58.000 0.106 0.000 1.151 137 F CB 0.191 39.227 39.000 0.060 0.000 1.066 137 F HN 0.382 nan 8.300 nan 0.000 0.566 138 Q N 2.700 122.315 119.800 -0.308 0.000 2.363 138 Q HA 0.461 4.801 4.340 -0.000 0.000 0.265 138 Q C -1.455 174.493 176.000 -0.086 0.000 1.032 138 Q CA -0.480 55.231 55.803 -0.152 0.000 0.746 138 Q CB 1.580 30.160 28.738 -0.263 0.000 1.237 138 Q HN 0.232 nan 8.270 nan 0.000 0.475 139 I N 3.281 123.855 120.570 0.008 0.000 2.433 139 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 139 I C 0.222 176.367 176.117 0.047 0.000 1.001 139 I CA -0.823 60.493 61.300 0.027 0.000 1.119 139 I CB 1.677 39.713 38.000 0.061 0.000 1.289 139 I HN 0.558 nan 8.210 nan 0.000 0.438 140 E N 5.676 125.896 120.200 0.033 0.000 2.390 140 E HA 0.334 4.684 4.350 -0.000 0.000 0.261 140 E C -0.422 176.224 176.600 0.078 0.000 1.076 140 E CA -0.183 56.242 56.400 0.042 0.000 0.905 140 E CB 1.252 30.966 29.700 0.024 0.000 0.984 140 E HN 0.440 nan 8.360 nan 0.000 0.427 141 K N 1.485 121.935 120.400 0.084 0.000 2.443 141 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 141 K C -2.313 174.333 176.600 0.078 0.000 0.972 141 K CA -1.731 54.634 56.287 0.129 0.000 0.833 141 K CB 0.991 33.570 32.500 0.131 0.000 1.317 141 K HN 0.228 nan 8.250 nan 0.000 0.441 142 P HA 0.008 nan 4.420 nan 0.000 0.274 142 P C 0.624 178.002 177.300 0.129 0.000 1.260 142 P CA -0.387 62.805 63.100 0.154 0.000 0.793 142 P CB 0.484 32.242 31.700 0.098 0.000 1.048 143 S N -0.917 114.860 115.700 0.129 0.000 2.359 143 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 143 S C 1.838 176.365 174.600 -0.121 0.000 1.035 143 S CA 1.703 59.835 58.200 -0.114 0.000 1.018 143 S CB -1.438 61.556 63.200 -0.342 0.000 0.876 143 S HN 0.207 nan 8.310 nan 0.000 0.448 144 V N 2.089 121.951 119.914 -0.087 0.000 2.343 144 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 144 V C 2.848 178.905 176.094 -0.062 0.000 1.051 144 V CA 2.320 64.560 62.300 -0.100 0.000 1.036 144 V CB -0.958 30.831 31.823 -0.057 0.000 0.654 144 V HN 0.429 nan 8.190 nan 0.000 0.451 145 E N 0.152 120.338 120.200 -0.023 0.000 2.046 145 E HA -0.064 4.285 4.350 -0.000 0.000 0.190 145 E C 2.289 178.885 176.600 -0.006 0.000 0.982 145 E CA 1.333 57.730 56.400 -0.006 0.000 0.800 145 E CB -0.684 29.021 29.700 0.009 0.000 0.756 145 E HN 0.531 nan 8.360 nan 0.000 0.449 146 A N 1.820 124.637 122.820 -0.005 0.000 1.869 146 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 146 A C 2.147 179.726 177.584 -0.009 0.000 1.203 146 A CA 2.624 54.661 52.037 -0.001 0.000 0.638 146 A CB -0.840 18.163 19.000 0.005 0.000 0.831 146 A HN 0.344 nan 8.150 nan 0.000 0.450 147 R N -0.592 119.884 120.500 -0.039 0.000 2.189 147 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 147 R C 1.610 177.949 176.300 0.065 0.000 1.092 147 R CA 1.630 57.734 56.100 0.007 0.000 0.989 147 R CB -0.343 29.866 30.300 -0.152 0.000 0.876 147 R HN 0.651 nan 8.270 nan 0.000 0.457 148 E N 0.733 120.947 120.200 0.023 0.000 2.140 148 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 148 E C 1.981 178.597 176.600 0.027 0.000 0.973 148 E CA 0.288 56.713 56.400 0.042 0.000 0.829 148 E CB 0.140 29.857 29.700 0.029 0.000 0.781 148 E HN 0.261 nan 8.360 nan 0.000 0.466 149 L N 0.888 122.119 121.223 0.015 0.000 2.179 149 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 149 L C 2.193 179.064 176.870 0.002 0.000 1.096 149 L CA 0.452 55.297 54.840 0.009 0.000 0.779 149 L CB 0.027 42.090 42.059 0.007 0.000 0.922 149 L HN 0.217 nan 8.230 nan 0.000 0.443 150 L N 0.516 121.739 121.223 -0.000 0.000 2.079 150 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 150 L C 2.075 178.918 176.870 -0.045 0.000 1.081 150 L CA 1.906 56.735 54.840 -0.019 0.000 0.752 150 L CB -0.759 41.295 42.059 -0.008 0.000 0.896 150 L HN 0.333 nan 8.230 nan 0.000 0.433 151 D N -1.067 119.320 120.400 -0.021 0.000 2.088 151 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 151 D C 2.149 178.420 176.300 -0.048 0.000 0.992 151 D CA 1.894 55.864 54.000 -0.049 0.000 0.831 151 D CB -0.128 40.667 40.800 -0.010 0.000 0.973 151 D HN 0.142 nan 8.370 nan 0.000 0.447 152 V N 0.311 120.217 119.914 -0.013 0.000 2.407 152 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 152 V C 2.598 178.701 176.094 0.015 0.000 1.055 152 V CA 1.844 64.147 62.300 0.005 0.000 1.049 152 V CB -0.603 31.228 31.823 0.013 0.000 0.662 152 V HN 0.303 nan 8.190 nan 0.000 0.455 153 Q N -0.632 119.170 119.800 0.005 0.000 2.119 153 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 153 Q C 2.299 178.316 176.000 0.028 0.000 0.972 153 Q CA 1.365 57.179 55.803 0.019 0.000 0.847 153 Q CB -0.148 28.594 28.738 0.006 0.000 0.903 153 Q HN 0.558 nan 8.270 nan 0.000 0.433 154 L N 0.240 121.438 121.223 -0.042 0.000 2.072 154 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 154 L C 2.415 179.343 176.870 0.097 0.000 1.079 154 L CA 1.065 55.844 54.840 -0.102 0.000 0.752 154 L CB -0.377 41.366 42.059 -0.527 0.000 0.906 154 L HN 0.280 nan 8.230 nan 0.000 0.436 155 Q N -0.056 119.786 119.800 0.070 0.000 2.077 155 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 155 Q C 2.425 178.546 176.000 0.202 0.000 0.989 155 Q CA 1.926 57.826 55.803 0.162 0.000 0.853 155 Q CB -0.337 28.453 28.738 0.086 0.000 0.907 155 Q HN 0.571 nan 8.270 nan 0.000 0.418 156 A N 1.033 123.936 122.820 0.139 0.000 1.902 156 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 156 A C 2.319 180.012 177.584 0.182 0.000 1.181 156 A CA 1.640 53.754 52.037 0.128 0.000 0.623 156 A CB -0.878 18.179 19.000 0.094 0.000 0.818 156 A HN 0.420 nan 8.150 nan 0.000 0.443 157 A N -1.393 121.567 122.820 0.234 0.000 1.883 157 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 157 A C 2.190 179.985 177.584 0.352 0.000 1.186 157 A CA 1.826 54.046 52.037 0.304 0.000 0.624 157 A CB -0.877 18.317 19.000 0.323 0.000 0.822 157 A HN 0.756 nan 8.150 nan 0.000 0.444 158 Y N 1.410 121.882 120.300 0.287 0.000 2.163 158 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 158 Y C 2.160 178.133 175.900 0.121 0.000 1.136 158 Y CA 2.065 60.291 58.100 0.211 0.000 1.147 158 Y CB -0.279 38.343 38.460 0.269 0.000 0.987 158 Y HN 0.340 nan 8.280 nan 0.000 0.509 159 N N 0.477 119.200 118.700 0.038 0.000 2.142 159 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 159 N C 1.235 176.651 175.510 -0.158 0.000 1.023 159 N CA 1.687 54.676 53.050 -0.101 0.000 0.852 159 N CB -0.445 38.053 38.487 0.019 0.000 0.998 159 N HN 0.451 nan 8.380 nan 0.000 0.424 160 D N -1.097 119.242 120.400 -0.101 0.000 2.183 160 D HA -0.015 4.624 4.640 -0.000 0.000 0.205 160 D C 0.815 176.795 176.300 -0.533 0.000 0.962 160 D CA 0.991 54.818 54.000 -0.289 0.000 0.849 160 D CB -0.038 40.645 40.800 -0.195 0.000 0.978 160 D HN 0.385 nan 8.370 nan 0.000 0.488 161 Y N -1.104 119.192 120.300 -0.007 0.000 2.610 161 Y HA 0.313 4.863 4.550 -0.000 0.000 0.254 161 Y C 1.296 177.261 175.900 0.109 0.000 1.110 161 Y CA -0.119 58.025 58.100 0.074 0.000 1.238 161 Y CB 1.277 39.763 38.460 0.042 0.000 1.322 161 Y HN -0.035 nan 8.280 nan 0.000 0.547 162 G N 1.488 110.291 108.800 0.005 0.000 2.305 162 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 162 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 162 G C -0.275 174.683 174.900 0.096 0.000 1.036 162 G CA 0.384 45.421 45.100 -0.105 0.000 0.887 162 G HN 0.131 nan 8.290 nan 0.000 0.505 163 V N 0.869 120.905 119.914 0.202 0.000 2.432 163 V HA 0.545 4.665 4.120 -0.000 0.000 0.271 163 V C 1.137 177.207 176.094 -0.040 0.000 1.046 163 V CA 0.653 63.039 62.300 0.143 0.000 0.945 163 V CB 1.583 33.538 31.823 0.221 0.000 0.992 163 V HN 0.918 nan 8.190 nan 0.000 0.471 164 S N 1.403 116.890 115.700 -0.354 0.000 2.846 164 S HA 0.261 4.731 4.470 -0.000 0.000 0.249 164 S C 0.225 174.265 174.600 -0.934 0.000 1.028 164 S CA -0.095 57.415 58.200 -1.149 0.000 1.043 164 S CB 0.340 63.208 63.200 -0.552 0.000 0.990 164 S HN 0.762 nan 8.310 nan 0.000 0.564 165 S N 0.141 115.670 115.700 -0.286 0.000 2.536 165 S HA 0.888 5.358 4.470 -0.000 0.000 0.287 165 S C -0.621 174.168 174.600 0.315 0.000 1.101 165 S CA -0.668 57.603 58.200 0.120 0.000 0.950 165 S CB 1.864 65.209 63.200 0.242 0.000 1.056 165 S HN 0.142 nan 8.310 nan 0.000 0.481 169 F N 1.417 121.479 119.950 0.186 0.000 2.508 169 F HA 0.576 5.103 4.527 -0.000 0.000 0.325 169 F C 0.746 176.657 175.800 0.186 0.000 1.090 169 F CA -0.541 57.581 58.000 0.204 0.000 0.945 169 F CB 1.723 40.817 39.000 0.157 0.000 1.156 169 F HN 0.546 nan 8.300 nan 0.000 0.463 170 M N 0.707 120.526 119.600 0.365 0.000 2.333 170 M HA 0.166 4.646 4.480 -0.000 0.000 0.257 170 M C 0.136 176.565 176.300 0.215 0.000 1.078 170 M CA 0.307 55.764 55.300 0.262 0.000 1.005 170 M CB 0.776 33.518 32.600 0.236 0.000 1.444 170 M HN 0.652 nan 8.290 nan 0.000 0.496 171 T N -1.092 113.604 114.554 0.238 0.000 2.778 171 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 171 T C -1.804 172.995 174.700 0.164 0.000 1.144 171 T CA -0.121 62.036 62.100 0.095 0.000 1.010 171 T CB 1.031 69.862 68.868 -0.062 0.000 1.325 171 T HN 0.257 nan 8.240 nan 0.000 0.515 172 Y N -0.895 119.377 120.300 -0.047 0.000 2.605 172 Y HA -0.083 4.467 4.550 -0.000 0.000 0.025 172 Y C -2.607 173.228 175.900 -0.108 0.000 1.812 172 Y CA -0.658 57.371 58.100 -0.119 0.000 1.350 172 Y CB -1.339 36.961 38.460 -0.267 0.000 2.002 172 Y HN 0.503 nan 8.280 nan 0.000 0.268 173 P HA 0.233 nan 4.420 nan 0.000 0.263 173 P C 0.941 178.218 177.300 -0.038 0.000 1.195 173 P CA 2.052 65.157 63.100 0.010 0.000 0.762 173 P CB 0.623 32.319 31.700 -0.005 0.000 0.799 174 G N 2.418 111.198 108.800 -0.035 0.000 2.241 174 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 174 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 174 G C 0.624 175.428 174.900 -0.161 0.000 0.998 174 G CA 0.219 45.263 45.100 -0.094 0.000 0.621 174 G HN 0.488 nan 8.290 nan 0.000 0.519 175 L N 0.062 121.201 121.223 -0.139 0.000 2.526 175 L HA 0.326 4.666 4.340 -0.000 0.000 0.210 175 L C 1.509 178.449 176.870 0.117 0.000 1.048 175 L CA 0.399 55.152 54.840 -0.145 0.000 0.852 175 L CB -0.057 41.648 42.059 -0.591 0.000 1.128 175 L HN 0.385 nan 8.230 nan 0.000 0.482 176 Q N 2.685 122.565 119.800 0.134 0.000 2.308 176 Q HA 0.062 4.402 4.340 -0.000 0.000 0.313 176 Q C -0.611 175.501 176.000 0.187 0.000 1.075 176 Q CA 0.335 56.253 55.803 0.192 0.000 0.995 176 Q CB 0.406 29.227 28.738 0.139 0.000 1.107 176 Q HN 0.398 nan 8.270 nan 0.000 0.380 177 I N 0.624 121.320 120.570 0.209 0.000 2.740 177 I HA 0.549 4.718 4.170 -0.000 0.000 0.303 177 I C -0.093 176.121 176.117 0.162 0.000 1.044 177 I CA -1.115 60.295 61.300 0.183 0.000 1.064 177 I CB 2.022 40.139 38.000 0.195 0.000 1.249 177 I HN 0.632 nan 8.210 nan 0.000 0.433 178 S N 1.974 117.764 115.700 0.150 0.000 2.589 178 S HA 0.102 4.572 4.470 -0.000 0.000 0.265 178 S C 0.505 175.201 174.600 0.159 0.000 1.342 178 S CA -0.173 58.114 58.200 0.145 0.000 1.005 178 S CB 0.813 64.098 63.200 0.141 0.000 0.909 178 S HN 0.731 nan 8.310 nan 0.000 0.555 179 D N 0.319 120.807 120.400 0.147 0.000 2.149 179 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 179 D C 1.437 177.824 176.300 0.145 0.000 0.990 179 D CA 1.614 55.693 54.000 0.133 0.000 0.839 179 D CB -0.579 40.288 40.800 0.112 0.000 0.948 179 D HN 0.775 nan 8.370 nan 0.000 0.460 180 Y N 1.872 122.197 120.300 0.041 0.000 2.128 180 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 180 Y C 1.751 177.673 175.900 0.038 0.000 1.154 180 Y CA 1.848 59.964 58.100 0.027 0.000 1.149 180 Y CB -0.015 38.455 38.460 0.017 0.000 0.976 180 Y HN -0.160 nan 8.280 nan 0.000 0.505 181 D N 0.186 120.725 120.400 0.232 0.000 2.178 181 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 181 D C 2.273 178.617 176.300 0.073 0.000 0.974 181 D CA 1.581 55.663 54.000 0.137 0.000 0.841 181 D CB -0.281 40.623 40.800 0.174 0.000 0.953 181 D HN 0.478 nan 8.370 nan 0.000 0.478 182 I N 0.458 121.082 120.570 0.090 0.000 2.226 182 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 182 I C 2.452 178.601 176.117 0.054 0.000 1.100 182 I CA 0.872 62.221 61.300 0.081 0.000 1.374 182 I CB -0.175 37.882 38.000 0.096 0.000 1.057 182 I HN -0.035 nan 8.210 nan 0.000 0.413 183 M N -0.230 119.382 119.600 0.019 0.000 2.117 183 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 183 M C 2.533 178.843 176.300 0.017 0.000 1.065 183 M CA 1.662 56.967 55.300 0.009 0.000 1.114 183 M CB -0.463 32.098 32.600 -0.066 0.000 1.361 183 M HN 0.125 nan 8.290 nan 0.000 0.408 184 S N 0.603 116.258 115.700 -0.075 0.000 2.359 184 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 184 S C 2.095 176.733 174.600 0.063 0.000 1.035 184 S CA 1.506 59.676 58.200 -0.050 0.000 1.018 184 S CB -0.412 62.724 63.200 -0.106 0.000 0.876 184 S HN 0.576 nan 8.310 nan 0.000 0.448 185 A N 1.250 124.104 122.820 0.055 0.000 1.898 185 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 185 A C 2.142 179.772 177.584 0.077 0.000 1.181 185 A CA 1.361 53.434 52.037 0.060 0.000 0.620 185 A CB -0.591 18.444 19.000 0.058 0.000 0.819 185 A HN 0.470 nan 8.150 nan 0.000 0.442 186 M N -2.221 117.438 119.600 0.098 0.000 2.149 186 M HA -0.165 4.314 4.480 -0.000 0.000 0.261 186 M C 2.183 178.579 176.300 0.161 0.000 1.064 186 M CA 1.845 57.211 55.300 0.110 0.000 1.102 186 M CB -0.455 32.211 32.600 0.110 0.000 1.369 186 M HN 0.633 nan 8.290 nan 0.000 0.408 187 Y N 0.738 121.098 120.300 0.100 0.000 2.181 187 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 187 Y C 2.377 178.337 175.900 0.099 0.000 1.146 187 Y CA 1.900 60.099 58.100 0.165 0.000 1.164 187 Y CB -0.232 38.323 38.460 0.158 0.000 0.982 187 Y HN 0.176 nan 8.280 nan 0.000 0.515 188 A N -0.657 122.270 122.820 0.179 0.000 1.897 188 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 188 A C 2.275 179.774 177.584 -0.141 0.000 1.181 188 A CA 2.197 54.237 52.037 0.004 0.000 0.620 188 A CB -1.442 17.552 19.000 -0.010 0.000 0.821 188 A HN 0.582 nan 8.150 nan 0.000 0.443 189 T N -2.196 112.299 114.554 -0.098 0.000 2.857 189 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 189 T C 2.011 176.705 174.700 -0.010 0.000 1.048 189 T CA 1.226 63.267 62.100 -0.099 0.000 1.139 189 T CB -0.340 68.544 68.868 0.026 0.000 0.874 189 T HN 0.458 nan 8.240 nan 0.000 0.455 190 R N 1.425 121.924 120.500 -0.002 0.000 2.073 190 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 190 R C 2.620 178.911 176.300 -0.014 0.000 1.134 190 R CA 1.563 57.676 56.100 0.022 0.000 0.952 190 R CB -0.299 30.036 30.300 0.059 0.000 0.850 190 R HN 0.446 nan 8.270 nan 0.000 0.433 191 K N 0.014 120.329 120.400 -0.143 0.000 2.152 191 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 191 K C 1.045 177.494 176.600 -0.251 0.000 1.048 191 K CA 1.514 57.561 56.287 -0.400 0.000 0.933 191 K CB 0.052 32.086 32.500 -0.778 0.000 0.721 191 K HN 0.248 nan 8.250 nan 0.000 0.447 192 N N -0.450 118.160 118.700 -0.151 0.000 2.230 192 N HA 0.028 4.768 4.740 -0.000 0.000 0.202 192 N C 0.228 175.795 175.510 0.094 0.000 1.119 192 N CA 0.795 53.810 53.050 -0.058 0.000 0.851 192 N CB 1.190 39.579 38.487 -0.163 0.000 0.990 192 N HN 0.380 nan 8.380 nan 0.000 0.497 193 G N 1.324 110.163 108.800 0.066 0.000 2.225 193 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.267 193 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.267 193 G C -0.052 174.920 174.900 0.121 0.000 1.024 193 G CA 0.019 45.155 45.100 0.061 0.000 0.784 193 G HN 0.200 nan 8.290 nan 0.000 0.507 194 F N 0.691 120.596 119.950 -0.075 0.000 2.406 194 F HA 0.470 4.997 4.527 -0.000 0.000 0.327 194 F C 1.470 177.266 175.800 -0.007 0.000 1.153 194 F CA -0.023 57.956 58.000 -0.035 0.000 1.218 194 F CB 0.890 39.888 39.000 -0.003 0.000 1.215 194 F HN -0.022 nan 8.300 nan 0.000 0.570 195 T N 1.838 116.463 114.554 0.119 0.000 2.729 195 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 195 T C -0.089 174.707 174.700 0.161 0.000 0.928 195 T CA -0.410 61.752 62.100 0.103 0.000 1.045 195 T CB 0.120 69.047 68.868 0.098 0.000 0.902 195 T HN 0.424 nan 8.240 nan 0.000 0.500 196 T N 5.736 120.352 114.554 0.103 0.000 2.744 196 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 196 T C 0.122 174.817 174.700 -0.008 0.000 0.957 196 T CA -0.553 61.589 62.100 0.069 0.000 1.002 196 T CB 0.326 69.216 68.868 0.036 0.000 0.919 196 T HN 0.440 nan 8.240 nan 0.000 0.468 197 M N 4.212 123.806 119.600 -0.010 0.000 2.383 197 M HA 0.549 5.029 4.480 -0.000 0.000 0.325 197 M C -1.099 175.131 176.300 -0.116 0.000 1.092 197 M CA -0.929 54.325 55.300 -0.077 0.000 0.961 197 M CB 1.740 34.302 32.600 -0.064 0.000 1.672 197 M HN 0.114 nan 8.290 nan 0.000 0.438 198 L N 1.964 123.079 121.223 -0.179 0.000 2.385 198 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 198 L C -0.832 176.051 176.870 0.022 0.000 0.990 198 L CA -0.388 54.399 54.840 -0.089 0.000 0.821 198 L CB 1.761 43.762 42.059 -0.097 0.000 1.279 198 L HN 0.799 nan 8.230 nan 0.000 0.412 199 H N 2.650 121.659 119.070 -0.101 0.000 2.820 199 H HA 0.505 5.061 4.556 -0.000 0.000 0.278 199 H C -0.024 175.432 175.328 0.214 0.000 1.142 199 H CA -0.388 55.697 56.048 0.062 0.000 1.346 199 H CB 0.909 30.647 29.762 -0.039 0.000 1.438 199 H HN 0.704 nan 8.280 nan 0.000 0.473 200 A N 5.805 128.867 122.820 0.403 0.000 2.880 200 A HA 0.250 4.570 4.320 -0.000 0.000 0.328 200 A C -0.339 177.398 177.584 0.256 0.000 1.440 200 A CA -0.555 51.689 52.037 0.345 0.000 1.068 200 A CB 0.005 19.213 19.000 0.348 0.000 1.163 200 A HN 0.846 nan 8.150 nan 0.000 0.510 201 E N 0.860 121.254 120.200 0.323 0.000 2.266 201 E HA 0.159 4.509 4.350 -0.000 0.000 0.268 201 E C -0.870 175.810 176.600 0.134 0.000 0.879 201 E CA -0.730 55.781 56.400 0.186 0.000 0.762 201 E CB 1.839 31.659 29.700 0.200 0.000 1.199 201 E HN 0.727 nan 8.360 nan 0.000 0.422 202 N N 1.222 119.966 118.700 0.074 0.000 2.406 202 N HA 0.018 4.758 4.740 -0.000 0.000 0.265 202 N C 1.113 176.651 175.510 0.046 0.000 1.203 202 N CA -0.109 52.976 53.050 0.059 0.000 0.945 202 N CB 0.515 39.021 38.487 0.031 0.000 1.165 202 N HN 0.667 nan 8.380 nan 0.000 0.485 203 G N 2.999 111.833 108.800 0.058 0.000 2.422 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 203 G C 0.987 175.913 174.900 0.044 0.000 1.146 203 G CA 0.650 45.772 45.100 0.036 0.000 0.769 203 G HN 0.586 nan 8.290 nan 0.000 0.547 204 D N 0.396 120.830 120.400 0.058 0.000 2.104 204 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 204 D C 2.643 179.002 176.300 0.098 0.000 0.994 204 D CA 1.024 55.070 54.000 0.075 0.000 0.830 204 D CB -0.173 40.662 40.800 0.058 0.000 0.959 204 D HN 0.302 nan 8.370 nan 0.000 0.452 205 M N -0.290 119.344 119.600 0.058 0.000 2.132 205 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 205 M C 2.187 178.544 176.300 0.095 0.000 1.065 205 M CA 0.716 56.048 55.300 0.054 0.000 1.122 205 M CB -0.110 32.489 32.600 -0.001 0.000 1.365 205 M HN -0.065 nan 8.290 nan 0.000 0.411 206 V N 0.853 120.798 119.914 0.053 0.000 2.255 206 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 206 V C 2.394 178.528 176.094 0.066 0.000 1.051 206 V CA 2.095 64.415 62.300 0.032 0.000 1.018 206 V CB -0.765 31.042 31.823 -0.027 0.000 0.641 206 V HN 0.471 nan 8.190 nan 0.000 0.445 207 K N -1.272 119.167 120.400 0.065 0.000 2.009 207 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 207 K C 2.046 178.701 176.600 0.092 0.000 1.049 207 K CA 2.304 58.622 56.287 0.052 0.000 0.929 207 K CB -0.392 32.137 32.500 0.048 0.000 0.714 207 K HN 0.518 nan 8.250 nan 0.000 0.440 208 W N 0.765 122.052 121.300 -0.021 0.000 2.335 208 W HA -0.253 4.407 4.660 0.000 0.000 0.311 208 W C 2.197 178.709 176.519 -0.012 0.000 1.213 208 W CA 1.821 59.156 57.345 -0.017 0.000 1.274 208 W CB -0.169 29.283 29.460 -0.013 0.000 1.148 208 W HN 0.178 nan 8.180 nan 0.000 0.498 209 M N 0.005 119.846 119.600 0.402 0.000 2.229 209 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 209 M C 1.756 178.139 176.300 0.139 0.000 1.063 209 M CA 1.629 57.108 55.300 0.300 0.000 1.114 209 M CB -0.802 31.927 32.600 0.216 0.000 1.387 209 M HN 0.080 nan 8.290 nan 0.000 0.420 210 I N -0.416 120.220 120.570 0.110 0.000 2.179 210 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 210 I C 2.045 178.137 176.117 -0.041 0.000 1.088 210 I CA 1.470 62.837 61.300 0.111 0.000 1.357 210 I CB -0.457 37.554 38.000 0.018 0.000 1.051 210 I HN 0.340 nan 8.210 nan 0.000 0.409 211 E N 0.791 120.906 120.200 -0.143 0.000 2.077 211 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 211 E C 2.314 178.756 176.600 -0.263 0.000 0.989 211 E CA 1.279 57.536 56.400 -0.237 0.000 0.800 211 E CB -0.186 29.319 29.700 -0.326 0.000 0.746 211 E HN 0.514 nan 8.360 nan 0.000 0.452 212 A N 0.963 123.597 122.820 -0.309 0.000 1.902 212 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 212 A C 2.156 179.680 177.584 -0.101 0.000 1.181 212 A CA 1.092 52.975 52.037 -0.256 0.000 0.623 212 A CB -0.543 18.351 19.000 -0.176 0.000 0.818 212 A HN 0.132 nan 8.150 nan 0.000 0.443 213 L N -0.946 120.258 121.223 -0.032 0.000 2.072 213 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 213 L C 2.590 179.429 176.870 -0.052 0.000 1.079 213 L CA 1.462 56.293 54.840 -0.015 0.000 0.752 213 L CB -0.559 41.557 42.059 0.094 0.000 0.906 213 L HN 0.446 nan 8.230 nan 0.000 0.436 214 E N -0.285 119.881 120.200 -0.057 0.000 2.110 214 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 214 E C 2.092 178.633 176.600 -0.098 0.000 0.988 214 E CA 0.800 57.141 56.400 -0.098 0.000 0.804 214 E CB -0.026 29.578 29.700 -0.160 0.000 0.745 214 E HN 0.333 nan 8.360 nan 0.000 0.458 215 E N 0.815 120.949 120.200 -0.111 0.000 2.160 215 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 215 E C 1.502 178.056 176.600 -0.077 0.000 0.991 215 E CA 1.120 57.460 56.400 -0.101 0.000 0.810 215 E CB 0.098 29.723 29.700 -0.126 0.000 0.742 215 E HN 0.358 nan 8.360 nan 0.000 0.466 216 Q N -1.358 118.394 119.800 -0.079 0.000 2.360 216 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 216 Q C 0.800 176.751 176.000 -0.082 0.000 0.915 216 Q CA 0.391 56.151 55.803 -0.071 0.000 0.943 216 Q CB 0.736 29.433 28.738 -0.069 0.000 1.064 216 Q HN 0.365 nan 8.270 nan 0.000 0.511 217 G N 1.142 109.892 108.800 -0.083 0.000 2.153 217 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 217 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 217 G C 0.055 174.887 174.900 -0.114 0.000 0.994 217 G CA -0.129 44.928 45.100 -0.071 0.000 0.698 217 G HN 0.333 nan 8.290 nan 0.000 0.521 218 L N 1.950 123.046 121.223 -0.212 0.000 2.422 218 L HA 0.352 4.691 4.340 -0.000 0.000 0.256 218 L C 1.580 178.311 176.870 -0.232 0.000 1.202 218 L CA 0.475 54.998 54.840 -0.529 0.000 1.119 218 L CB 0.094 41.618 42.059 -0.892 0.000 1.383 218 L HN 0.373 nan 8.230 nan 0.000 0.411 219 T N -4.986 109.591 114.554 0.039 0.000 3.040 219 T HA 0.150 4.500 4.350 -0.000 0.000 0.266 219 T C 0.493 175.467 174.700 0.456 0.000 1.005 219 T CA -0.561 61.723 62.100 0.308 0.000 0.906 219 T CB 0.226 69.145 68.868 0.086 0.000 1.082 219 T HN 0.144 nan 8.240 nan 0.000 0.531 220 D N 1.710 122.372 120.400 0.436 0.000 2.368 220 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 220 D C 1.610 178.130 176.300 0.366 0.000 1.169 220 D CA 0.229 54.471 54.000 0.404 0.000 0.906 220 D CB 0.933 41.961 40.800 0.379 0.000 1.187 220 D HN 0.212 nan 8.370 nan 0.000 0.435 221 A N 1.564 124.506 122.820 0.205 0.000 1.948 221 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 221 A C 2.002 179.587 177.584 0.002 0.000 1.177 221 A CA 1.551 53.632 52.037 0.073 0.000 0.636 221 A CB -1.083 17.869 19.000 -0.080 0.000 0.815 221 A HN 0.719 nan 8.150 nan 0.000 0.449 222 Y N -0.717 119.499 120.300 -0.140 0.000 2.256 222 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 222 Y C 1.715 177.346 175.900 -0.449 0.000 1.155 222 Y CA 1.674 59.589 58.100 -0.310 0.000 1.203 222 Y CB -0.500 37.707 38.460 -0.422 0.000 0.980 222 Y HN 0.420 nan 8.280 nan 0.000 0.530 223 Y N -1.192 118.821 120.300 -0.479 0.000 2.578 223 Y HA -0.070 4.480 4.550 -0.000 0.000 0.297 223 Y C 2.375 177.552 175.900 -1.204 0.000 1.176 223 Y CA 1.012 58.652 58.100 -0.767 0.000 1.315 223 Y CB -0.611 37.558 38.460 -0.485 0.000 1.031 223 Y HN 0.348 nan 8.280 nan 0.000 0.524 224 H N -0.368 118.055 119.070 -1.078 0.000 2.353 224 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 224 H C 2.390 177.442 175.328 -0.459 0.000 1.090 224 H CA 1.795 57.366 56.048 -0.794 0.000 1.327 224 H CB -0.444 29.139 29.762 -0.298 0.000 1.383 224 H HN 0.277 nan 8.280 nan 0.000 0.508 225 G N -0.042 108.425 108.800 -0.554 0.000 2.402 225 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 225 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 225 G C 1.826 176.460 174.900 -0.444 0.000 1.162 225 G CA 1.126 45.937 45.100 -0.481 0.000 0.777 225 G HN 0.390 nan 8.290 nan 0.000 0.539 226 V N 2.057 121.659 119.914 -0.520 0.000 2.392 226 V HA -0.210 3.909 4.120 -0.000 0.000 0.249 226 V C 3.165 179.135 176.094 -0.208 0.000 1.059 226 V CA 2.256 64.357 62.300 -0.332 0.000 1.051 226 V CB -0.664 31.004 31.823 -0.259 0.000 0.658 226 V HN 0.610 nan 8.190 nan 0.000 0.455 227 S N 1.340 116.885 115.700 -0.258 0.000 2.507 227 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 227 S C 1.091 175.628 174.600 -0.105 0.000 0.988 227 S CA 0.652 58.783 58.200 -0.114 0.000 0.944 227 S CB -0.215 62.965 63.200 -0.033 0.000 0.762 227 S HN 0.841 nan 8.310 nan 0.000 0.526 228 R N 0.085 120.474 120.500 -0.184 0.000 2.837 228 R HA 0.375 4.715 4.340 -0.000 0.000 0.245 228 R C -3.409 172.800 176.300 -0.152 0.000 1.712 228 R CA -1.396 54.613 56.100 -0.151 0.000 1.539 228 R CB -0.008 30.186 30.300 -0.178 0.000 1.490 228 R HN 0.182 nan 8.270 nan 0.000 0.667 229 P HA 0.077 nan 4.420 nan 0.000 0.271 229 P C 0.510 177.757 177.300 -0.089 0.000 1.244 229 P CA -0.217 62.821 63.100 -0.104 0.000 0.793 229 P CB 1.043 32.696 31.700 -0.079 0.000 0.984 230 S N 0.018 115.668 115.700 -0.082 0.000 2.402 230 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 230 S C 1.800 176.358 174.600 -0.069 0.000 1.030 230 S CA 0.714 58.866 58.200 -0.079 0.000 1.003 230 S CB -0.904 62.255 63.200 -0.069 0.000 0.813 230 S HN 0.477 nan 8.310 nan 0.000 0.477 231 I N 0.959 121.493 120.570 -0.060 0.000 2.361 231 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 231 I C 1.801 177.888 176.117 -0.051 0.000 1.133 231 I CA 0.945 62.213 61.300 -0.053 0.000 1.413 231 I CB -0.016 37.955 38.000 -0.048 0.000 1.073 231 I HN 0.131 nan 8.210 nan 0.000 0.424 232 V N 0.605 120.489 119.914 -0.050 0.000 2.307 232 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 232 V C 2.382 178.460 176.094 -0.026 0.000 1.045 232 V CA 2.265 64.544 62.300 -0.036 0.000 1.024 232 V CB -0.684 31.117 31.823 -0.037 0.000 0.651 232 V HN 0.506 nan 8.190 nan 0.000 0.449 233 E N 0.236 120.412 120.200 -0.041 0.000 2.110 233 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 233 E C 2.265 178.820 176.600 -0.075 0.000 0.988 233 E CA 1.260 57.633 56.400 -0.044 0.000 0.804 233 E CB -0.400 29.255 29.700 -0.074 0.000 0.745 233 E HN 0.579 nan 8.360 nan 0.000 0.458 234 G N 1.406 110.159 108.800 -0.080 0.000 2.459 234 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 234 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 234 G C 1.499 176.350 174.900 -0.081 0.000 1.183 234 G CA 0.827 45.872 45.100 -0.092 0.000 0.776 234 G HN 0.242 nan 8.290 nan 0.000 0.552 235 E N 1.233 121.402 120.200 -0.051 0.000 2.049 235 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 235 E C 2.847 179.439 176.600 -0.015 0.000 1.007 235 E CA 1.558 57.939 56.400 -0.031 0.000 0.809 235 E CB -0.579 29.108 29.700 -0.022 0.000 0.749 235 E HN 0.272 nan 8.360 nan 0.000 0.450 236 A N 0.079 122.901 122.820 0.003 0.000 1.930 236 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 236 A C 2.466 180.081 177.584 0.051 0.000 1.175 236 A CA 2.160 54.229 52.037 0.053 0.000 0.627 236 A CB -0.895 18.163 19.000 0.097 0.000 0.815 236 A HN 0.383 nan 8.150 nan 0.000 0.443 237 T N 0.199 114.707 114.554 -0.076 0.000 2.746 237 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 237 T C 1.908 176.505 174.700 -0.171 0.000 1.039 237 T CA 1.646 63.555 62.100 -0.318 0.000 1.142 237 T CB -0.473 68.035 68.868 -0.599 0.000 0.866 237 T HN 0.695 nan 8.240 nan 0.000 0.444 238 N N 0.955 119.593 118.700 -0.104 0.000 2.069 238 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 238 N C 1.967 177.491 175.510 0.024 0.000 1.031 238 N CA 1.407 54.431 53.050 -0.043 0.000 0.852 238 N CB -0.139 38.325 38.487 -0.040 0.000 1.018 238 N HN 0.305 nan 8.380 nan 0.000 0.423 239 R N -0.241 120.285 120.500 0.042 0.000 2.081 239 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 239 R C 2.005 178.374 176.300 0.115 0.000 1.131 239 R CA 1.487 57.629 56.100 0.070 0.000 0.960 239 R CB -0.417 29.924 30.300 0.069 0.000 0.856 239 R HN 0.321 nan 8.270 nan 0.000 0.436 240 A N 0.816 123.747 122.820 0.185 0.000 1.930 240 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 240 A C 2.146 179.882 177.584 0.253 0.000 1.175 240 A CA 1.314 53.508 52.037 0.261 0.000 0.627 240 A CB -0.451 18.830 19.000 0.468 0.000 0.815 240 A HN 0.379 nan 8.150 nan 0.000 0.443 241 I N -0.476 120.266 120.570 0.286 0.000 2.226 241 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 241 I C 2.566 178.736 176.117 0.088 0.000 1.100 241 I CA 1.727 63.137 61.300 0.184 0.000 1.374 241 I CB -0.524 37.551 38.000 0.125 0.000 1.057 241 I HN 0.246 nan 8.210 nan 0.000 0.413 242 T N 1.321 115.921 114.554 0.076 0.000 2.746 242 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 242 T C 1.923 176.660 174.700 0.060 0.000 1.039 242 T CA 1.278 63.411 62.100 0.055 0.000 1.142 242 T CB -0.302 68.594 68.868 0.047 0.000 0.866 242 T HN 0.232 nan 8.240 nan 0.000 0.444 243 L N 0.757 122.024 121.223 0.073 0.000 1.994 243 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 243 L C 3.088 179.997 176.870 0.064 0.000 1.071 243 L CA 1.400 56.283 54.840 0.071 0.000 0.745 243 L CB -0.747 41.359 42.059 0.078 0.000 0.892 243 L HN 0.232 nan 8.230 nan 0.000 0.431 244 A N -0.484 122.364 122.820 0.047 0.000 1.933 244 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 244 A C 2.353 179.926 177.584 -0.019 0.000 1.175 244 A CA 2.301 54.343 52.037 0.008 0.000 0.628 244 A CB -0.879 18.107 19.000 -0.022 0.000 0.814 244 A HN 0.428 nan 8.150 nan 0.000 0.444 245 T N -0.421 114.130 114.554 -0.006 0.000 2.701 245 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 245 T C 2.031 176.738 174.700 0.012 0.000 1.040 245 T CA 1.928 64.011 62.100 -0.027 0.000 1.147 245 T CB -0.665 68.201 68.868 -0.003 0.000 0.865 245 T HN 0.507 nan 8.240 nan 0.000 0.426 246 T N 2.035 116.638 114.554 0.082 0.000 2.759 246 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 246 T C 1.607 176.495 174.700 0.315 0.000 1.042 246 T CA 0.983 63.190 62.100 0.177 0.000 1.140 246 T CB -0.183 68.760 68.868 0.126 0.000 0.864 246 T HN 0.168 nan 8.240 nan 0.000 0.455 247 M N 0.690 120.418 119.600 0.213 0.000 2.428 247 M HA 0.191 4.671 4.480 -0.000 0.000 0.239 247 M C 0.571 176.907 176.300 0.060 0.000 1.121 247 M CA 0.074 55.565 55.300 0.318 0.000 1.019 247 M CB -0.839 31.898 32.600 0.228 0.000 1.485 247 M HN 0.157 nan 8.290 nan 0.000 0.484 248 D N 2.055 122.288 120.400 -0.278 0.000 2.686 248 D HA -0.145 4.495 4.640 -0.000 0.000 0.235 248 D C -0.961 175.164 176.300 -0.291 0.000 1.160 248 D CA 0.784 54.436 54.000 -0.580 0.000 0.645 248 D CB -0.564 39.307 40.800 -1.549 0.000 1.039 248 D HN 0.217 nan 8.370 nan 0.000 0.423 249 T N 1.427 115.899 114.554 -0.138 0.000 2.786 249 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 249 T C -2.438 172.215 174.700 -0.078 0.000 0.992 249 T CA -1.312 60.749 62.100 -0.066 0.000 0.954 249 T CB 1.994 70.864 68.868 0.002 0.000 0.934 249 T HN -0.064 nan 8.240 nan 0.000 0.440 250 P HA 0.251 nan 4.420 nan 0.000 0.265 250 P C -0.709 176.561 177.300 -0.050 0.000 1.193 250 P CA -0.121 62.948 63.100 -0.051 0.000 0.765 250 P CB 0.523 32.252 31.700 0.048 0.000 0.823 251 I N 3.308 123.807 120.570 -0.119 0.000 2.686 251 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 251 I C -1.486 174.517 176.117 -0.190 0.000 1.114 251 I CA -1.298 59.891 61.300 -0.186 0.000 1.038 251 I CB 1.916 39.731 38.000 -0.308 0.000 1.238 251 I HN 0.180 nan 8.210 nan 0.000 0.420 252 L N 6.842 127.941 121.223 -0.206 0.000 2.356 252 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 252 L C -1.589 175.122 176.870 -0.265 0.000 0.996 252 L CA -0.372 54.408 54.840 -0.099 0.000 0.822 252 L CB 1.536 43.611 42.059 0.027 0.000 1.256 252 L HN 0.442 nan 8.230 nan 0.000 0.413 253 F N 4.989 124.974 119.950 0.057 0.000 2.411 253 F HA 0.414 4.941 4.527 -0.000 0.000 0.355 253 F C 0.499 176.301 175.800 0.004 0.000 1.117 253 F CA -0.597 57.417 58.000 0.023 0.000 1.139 253 F CB 1.534 40.556 39.000 0.036 0.000 1.120 253 F HN 0.261 nan 8.300 nan 0.000 0.493 254 V N 0.852 120.789 119.914 0.039 0.000 2.904 254 V HA 0.309 4.429 4.120 -0.000 0.000 0.305 254 V C -0.092 175.822 176.094 -0.300 0.000 1.067 254 V CA -1.090 61.131 62.300 -0.131 0.000 1.044 254 V CB 0.766 32.447 31.823 -0.238 0.000 1.050 254 V HN 0.951 nan 8.190 nan 0.000 0.475 255 H N 0.077 119.228 119.070 0.134 0.000 2.166 255 H HA -0.126 4.430 4.556 -0.000 0.000 0.323 255 H C -0.338 174.923 175.328 -0.112 0.000 0.936 255 H CA 0.321 56.414 56.048 0.075 0.000 1.073 255 H CB -2.700 27.147 29.762 0.142 0.000 1.592 255 H HN 0.639 nan 8.280 nan 0.000 0.346 256 V N 1.078 120.990 119.914 -0.003 0.000 2.521 256 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 256 V C 1.374 177.258 176.094 -0.351 0.000 1.034 256 V CA 0.775 63.021 62.300 -0.090 0.000 1.045 256 V CB 1.320 33.242 31.823 0.166 0.000 0.974 256 V HN 0.925 nan 8.190 nan 0.000 0.480 257 S N 1.533 116.976 115.700 -0.429 0.000 2.728 257 S HA 0.151 4.621 4.470 -0.000 0.000 0.257 257 S C 0.606 175.059 174.600 -0.245 0.000 1.060 257 S CA 0.260 58.118 58.200 -0.569 0.000 1.126 257 S CB 0.520 63.032 63.200 -1.148 0.000 1.099 257 S HN 0.688 nan 8.310 nan 0.000 0.617 258 S N 2.215 117.825 115.700 -0.151 0.000 2.462 258 S HA 0.590 5.060 4.470 -0.000 0.000 0.294 258 S C -2.045 172.533 174.600 -0.037 0.000 1.144 258 S CA -1.541 56.603 58.200 -0.092 0.000 1.088 258 S CB 1.344 64.482 63.200 -0.103 0.000 1.009 258 S HN 0.025 nan 8.310 nan 0.000 0.484 259 P HA -0.101 nan 4.420 nan 0.000 0.216 259 P C 1.087 178.367 177.300 -0.034 0.000 1.150 259 P CA 1.185 64.280 63.100 -0.009 0.000 0.837 259 P CB 0.121 31.817 31.700 -0.006 0.000 0.786 260 Q N -0.642 119.129 119.800 -0.048 0.000 2.124 260 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 260 Q C 2.255 178.202 176.000 -0.088 0.000 0.977 260 Q CA 1.937 57.703 55.803 -0.062 0.000 0.850 260 Q CB -1.083 27.618 28.738 -0.061 0.000 0.901 260 Q HN 0.188 nan 8.270 nan 0.000 0.429 261 A N 0.494 123.253 122.820 -0.103 0.000 1.897 261 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 261 A C 2.265 179.759 177.584 -0.149 0.000 1.181 261 A CA 1.377 53.318 52.037 -0.161 0.000 0.620 261 A CB -0.956 17.938 19.000 -0.176 0.000 0.821 261 A HN 0.371 nan 8.150 nan 0.000 0.443 262 A N -0.152 122.621 122.820 -0.078 0.000 1.940 262 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 262 A C 1.911 179.415 177.584 -0.133 0.000 1.176 262 A CA 1.863 53.837 52.037 -0.104 0.000 0.631 262 A CB -0.555 18.418 19.000 -0.046 0.000 0.814 262 A HN 0.640 nan 8.150 nan 0.000 0.446 263 E N -0.494 119.647 120.200 -0.098 0.000 2.051 263 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 263 E C 2.108 178.652 176.600 -0.093 0.000 0.991 263 E CA 1.894 58.242 56.400 -0.086 0.000 0.799 263 E CB -0.294 29.368 29.700 -0.064 0.000 0.748 263 E HN 0.642 nan 8.360 nan 0.000 0.449 264 V N -1.023 118.827 119.914 -0.106 0.000 2.548 264 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 264 V C 2.082 178.111 176.094 -0.108 0.000 1.055 264 V CA 1.069 63.309 62.300 -0.101 0.000 1.065 264 V CB -0.534 31.225 31.823 -0.107 0.000 0.681 264 V HN 0.165 nan 8.190 nan 0.000 0.462 265 I N 0.651 121.136 120.570 -0.141 0.000 2.142 265 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 265 I C 2.678 178.731 176.117 -0.105 0.000 1.078 265 I CA 2.248 63.478 61.300 -0.117 0.000 1.343 265 I CB -0.418 37.503 38.000 -0.131 0.000 1.046 265 I HN 0.326 nan 8.210 nan 0.000 0.405 266 K N 1.243 121.567 120.400 -0.127 0.000 2.044 266 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 266 K C 2.055 178.605 176.600 -0.083 0.000 1.049 266 K CA 1.848 58.067 56.287 -0.114 0.000 0.927 266 K CB -0.398 32.033 32.500 -0.116 0.000 0.713 266 K HN 0.335 nan 8.250 nan 0.000 0.443 267 Q N -0.668 119.088 119.800 -0.074 0.000 2.135 267 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 267 Q C 2.101 178.068 176.000 -0.056 0.000 0.981 267 Q CA 1.639 57.408 55.803 -0.058 0.000 0.856 267 Q CB -0.262 28.445 28.738 -0.051 0.000 0.902 267 Q HN 0.486 nan 8.270 nan 0.000 0.425 268 A N 0.892 123.676 122.820 -0.060 0.000 1.898 268 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 268 A C 1.963 179.501 177.584 -0.078 0.000 1.181 268 A CA 1.438 53.439 52.037 -0.061 0.000 0.620 268 A CB -0.435 18.535 19.000 -0.050 0.000 0.819 268 A HN 0.341 nan 8.150 nan 0.000 0.442 269 Q N -0.839 118.909 119.800 -0.086 0.000 2.084 269 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 269 Q C 2.156 178.116 176.000 -0.067 0.000 0.978 269 Q CA 1.940 57.688 55.803 -0.091 0.000 0.844 269 Q CB -0.454 28.231 28.738 -0.088 0.000 0.898 269 Q HN 0.663 nan 8.270 nan 0.000 0.426 270 T N 1.145 115.665 114.554 -0.058 0.000 2.759 270 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 270 T C 1.509 176.184 174.700 -0.041 0.000 1.042 270 T CA 1.199 63.272 62.100 -0.045 0.000 1.140 270 T CB -0.089 68.755 68.868 -0.041 0.000 0.864 270 T HN 0.212 nan 8.240 nan 0.000 0.455 271 K N 0.146 120.518 120.400 -0.046 0.000 2.362 271 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 271 K C 1.638 178.209 176.600 -0.049 0.000 1.046 271 K CA 0.611 56.872 56.287 -0.043 0.000 0.952 271 K CB -0.031 32.442 32.500 -0.044 0.000 0.753 271 K HN 0.459 nan 8.250 nan 0.000 0.466 272 G N 0.957 109.722 108.800 -0.059 0.000 2.175 272 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 272 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 272 G C 0.031 174.877 174.900 -0.090 0.000 0.982 272 G CA -0.330 44.733 45.100 -0.062 0.000 0.641 272 G HN 0.119 nan 8.290 nan 0.000 0.527 273 L N 0.726 121.885 121.223 -0.106 0.000 2.485 273 L HA 0.211 4.550 4.340 -0.000 0.000 0.275 273 L C 1.109 177.850 176.870 -0.214 0.000 1.207 273 L CA 0.157 54.914 54.840 -0.139 0.000 0.855 273 L CB 0.425 42.414 42.059 -0.117 0.000 1.114 273 L HN 0.032 nan 8.230 nan 0.000 0.485 274 K N 3.378 123.626 120.400 -0.253 0.000 2.083 274 K HA 0.237 4.557 4.320 -0.000 0.000 0.246 274 K C -1.055 175.152 176.600 -0.656 0.000 1.160 274 K CA -0.103 55.916 56.287 -0.446 0.000 1.060 274 K CB 0.127 32.486 32.500 -0.236 0.000 1.417 274 K HN 0.271 nan 8.250 nan 0.000 0.329 275 V N 4.134 123.624 119.914 -0.707 0.000 2.376 275 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 275 V C -0.771 174.988 176.094 -0.558 0.000 1.015 275 V CA -0.914 61.102 62.300 -0.472 0.000 0.834 275 V CB 0.398 32.143 31.823 -0.131 0.000 1.001 275 V HN 0.447 nan 8.190 nan 0.000 0.428 276 Y N 2.488 122.790 120.300 0.003 0.000 2.534 276 Y HA 0.887 5.436 4.550 -0.000 0.000 0.329 276 Y C 0.429 176.395 175.900 0.111 0.000 1.154 276 Y CA -0.885 57.219 58.100 0.008 0.000 1.192 276 Y CB 1.950 40.362 38.460 -0.079 0.000 1.275 276 Y HN 0.678 nan 8.280 nan 0.000 0.491 277 A N 0.865 123.872 122.820 0.311 0.000 2.574 277 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 277 A C -1.625 176.174 177.584 0.358 0.000 1.062 277 A CA -0.788 51.468 52.037 0.363 0.000 0.686 277 A CB 1.934 21.184 19.000 0.417 0.000 1.285 277 A HN 0.729 nan 8.150 nan 0.000 0.403 278 E N 0.932 121.310 120.200 0.296 0.000 2.199 278 E HA 0.635 4.985 4.350 -0.000 0.000 0.269 278 E C -0.772 175.838 176.600 0.017 0.000 0.899 278 E CA -0.281 56.231 56.400 0.187 0.000 0.772 278 E CB 1.920 31.732 29.700 0.186 0.000 1.155 278 E HN 0.644 nan 8.360 nan 0.000 0.408 279 T N 1.684 116.110 114.554 -0.214 0.000 2.807 279 T HA 0.617 4.967 4.350 -0.000 0.000 0.277 279 T C -1.141 173.507 174.700 -0.086 0.000 1.006 279 T CA -0.342 61.546 62.100 -0.353 0.000 1.006 279 T CB 0.983 69.210 68.868 -1.069 0.000 1.274 279 T HN 0.641 nan 8.240 nan 0.000 0.569 280 C N 2.018 121.319 119.300 0.001 0.000 2.797 280 C HA 0.484 4.944 4.460 -0.000 0.000 0.306 280 C C -1.492 173.410 174.990 -0.146 0.000 1.207 280 C CA -1.114 57.882 59.018 -0.037 0.000 1.507 280 C CB 1.711 29.416 27.740 -0.058 0.000 2.028 280 C HN 0.674 nan 8.230 nan 0.000 0.475 281 P HA -0.234 nan 4.420 nan 0.000 0.216 281 P C 1.726 178.950 177.300 -0.127 0.000 1.154 281 P CA 1.646 64.658 63.100 -0.147 0.000 0.865 281 P CB 0.000 31.646 31.700 -0.091 0.000 0.789 282 Q N -1.289 118.446 119.800 -0.109 0.000 2.234 282 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 282 Q C 1.403 177.278 176.000 -0.207 0.000 0.980 282 Q CA 1.786 57.519 55.803 -0.117 0.000 0.869 282 Q CB -1.399 27.182 28.738 -0.261 0.000 0.912 282 Q HN 0.319 nan 8.270 nan 0.000 0.436 283 Y N 0.664 120.915 120.300 -0.082 0.000 2.475 283 Y HA 0.253 4.803 4.550 -0.000 0.000 0.289 283 Y C 2.454 178.232 175.900 -0.203 0.000 1.121 283 Y CA 0.493 58.515 58.100 -0.131 0.000 1.257 283 Y CB -0.273 38.090 38.460 -0.161 0.000 1.026 283 Y HN 0.292 nan 8.280 nan 0.000 0.555 284 A N -1.178 121.512 122.820 -0.216 0.000 2.115 284 A HA 0.198 4.518 4.320 -0.000 0.000 0.211 284 A C 1.830 179.318 177.584 -0.159 0.000 1.169 284 A CA 0.538 52.300 52.037 -0.458 0.000 0.787 284 A CB -0.343 17.878 19.000 -1.297 0.000 0.858 284 A HN 0.415 nan 8.150 nan 0.000 0.474 285 L N -1.057 120.132 121.223 -0.057 0.000 2.537 285 L HA 0.352 4.692 4.340 -0.000 0.000 0.224 285 L C -0.239 176.678 176.870 0.079 0.000 1.065 285 L CA 0.219 55.088 54.840 0.049 0.000 0.860 285 L CB 0.278 42.346 42.059 0.014 0.000 1.086 285 L HN 0.184 nan 8.230 nan 0.000 0.482 286 L N -0.914 120.346 121.223 0.063 0.000 2.354 286 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 286 L C -0.107 176.783 176.870 0.033 0.000 1.005 286 L CA -0.445 54.416 54.840 0.035 0.000 0.819 286 L CB 2.058 44.111 42.059 -0.010 0.000 1.311 286 L HN -0.061 nan 8.230 nan 0.000 0.423 287 S N -1.768 113.943 115.700 0.019 0.000 2.648 287 S HA 0.310 4.780 4.470 -0.000 0.000 0.305 287 S C 0.194 174.794 174.600 0.000 0.000 1.094 287 S CA -0.571 57.646 58.200 0.029 0.000 0.983 287 S CB 1.700 64.928 63.200 0.047 0.000 1.101 287 S HN 0.736 nan 8.310 nan 0.000 0.514 288 D N 0.676 121.090 120.400 0.024 0.000 2.378 288 D HA 0.030 4.670 4.640 -0.000 0.000 0.227 288 D C 1.612 177.931 176.300 0.032 0.000 1.012 288 D CA 0.875 54.893 54.000 0.030 0.000 0.905 288 D CB -0.580 40.252 40.800 0.053 0.000 0.895 288 D HN 0.619 nan 8.370 nan 0.000 0.532 289 A N 0.368 123.198 122.820 0.016 0.000 2.070 289 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 289 A C 2.068 179.558 177.584 -0.157 0.000 1.159 289 A CA 0.668 52.711 52.037 0.010 0.000 0.656 289 A CB -0.676 18.405 19.000 0.134 0.000 0.800 289 A HN 0.287 nan 8.150 nan 0.000 0.453 290 I N 0.497 120.903 120.570 -0.274 0.000 2.830 290 I HA -0.114 4.056 4.170 -0.000 0.000 0.263 290 I C 2.335 178.083 176.117 -0.615 0.000 1.230 290 I CA 1.887 62.802 61.300 -0.642 0.000 1.480 290 I CB -0.244 37.314 38.000 -0.737 0.000 1.095 290 I HN 0.460 nan 8.210 nan 0.000 0.455 291 T N -1.569 112.805 114.554 -0.301 0.000 3.100 291 T HA 0.137 4.487 4.350 -0.000 0.000 0.253 291 T C 0.797 175.417 174.700 -0.134 0.000 1.118 291 T CA -0.099 61.923 62.100 -0.131 0.000 1.058 291 T CB -0.132 68.740 68.868 0.008 0.000 0.953 291 T HN 0.485 nan 8.240 nan 0.000 0.515 292 R N -0.675 119.676 120.500 -0.249 0.000 2.844 292 R HA 0.756 5.096 4.340 -0.000 0.000 0.264 292 R C -1.124 175.019 176.300 -0.260 0.000 1.077 292 R CA -0.666 55.290 56.100 -0.241 0.000 0.953 292 R CB 0.585 30.693 30.300 -0.320 0.000 1.272 292 R HN 0.302 nan 8.270 nan 0.000 0.447 304 V N -0.407 119.586 119.914 0.132 0.000 2.825 304 V HA 0.625 4.745 4.120 -0.000 0.000 0.246 304 V C 1.371 177.677 176.094 0.354 0.000 1.068 304 V CA 1.759 64.185 62.300 0.210 0.000 1.088 304 V CB -0.249 31.753 31.823 0.299 0.000 0.733 304 V HN 1.330 nan 8.190 nan 0.000 0.468 305 G N -0.258 108.722 108.800 0.300 0.000 2.933 305 G HA2 0.582 4.542 3.960 -0.000 0.000 0.203 305 G HA3 0.582 4.542 3.960 -0.000 0.000 0.203 305 G C -1.147 173.876 174.900 0.205 0.000 1.170 305 G CA -0.899 44.377 45.100 0.294 0.000 0.880 305 G HN 0.153 nan 8.290 nan 0.000 0.573 306 I N 1.710 122.308 120.570 0.047 0.000 2.441 306 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 306 I C -0.350 175.842 176.117 0.125 0.000 1.049 306 I CA -0.306 61.022 61.300 0.048 0.000 1.381 306 I CB 1.418 39.395 38.000 -0.037 0.000 1.409 306 I HN 0.352 nan 8.210 nan 0.000 0.523 307 D N 6.902 127.397 120.400 0.159 0.000 2.356 307 D HA -0.009 4.631 4.640 -0.000 0.000 0.272 307 D C 0.967 177.335 176.300 0.112 0.000 1.337 307 D CA 0.349 54.419 54.000 0.116 0.000 0.970 307 D CB 0.661 41.527 40.800 0.110 0.000 1.092 307 D HN 0.438 nan 8.370 nan 0.000 0.516 308 L N 2.944 124.231 121.223 0.106 0.000 2.265 308 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 308 L C 2.341 179.337 176.870 0.210 0.000 1.117 308 L CA 1.144 56.085 54.840 0.168 0.000 0.782 308 L CB -0.539 41.677 42.059 0.262 0.000 0.914 308 L HN 0.449 nan 8.230 nan 0.000 0.441 309 S N -1.065 114.674 115.700 0.066 0.000 2.481 309 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 309 S C 2.016 176.672 174.600 0.094 0.000 0.996 309 S CA 0.814 59.029 58.200 0.026 0.000 0.942 309 S CB -0.247 62.889 63.200 -0.107 0.000 0.768 309 S HN 0.519 nan 8.310 nan 0.000 0.520 310 S N 0.956 116.721 115.700 0.108 0.000 2.527 310 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 310 S C 0.647 175.332 174.600 0.143 0.000 0.985 310 S CA -0.482 57.789 58.200 0.117 0.000 0.921 310 S CB -0.786 62.489 63.200 0.124 0.000 0.772 310 S HN 0.561 nan 8.310 nan 0.000 0.529 311 I N 3.804 124.470 120.570 0.161 0.000 2.533 311 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 311 I C 0.277 176.491 176.117 0.162 0.000 1.109 311 I CA -0.303 61.098 61.300 0.167 0.000 1.412 311 I CB 0.650 38.733 38.000 0.139 0.000 1.396 311 I HN 0.260 nan 8.210 nan 0.000 0.543 312 S N 5.655 121.450 115.700 0.159 0.000 2.616 312 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 312 S C 0.000 174.695 174.600 0.158 0.000 1.234 312 S CA -0.724 57.563 58.200 0.144 0.000 1.028 312 S CB 1.490 64.761 63.200 0.119 0.000 0.988 312 S HN 0.645 nan 8.310 nan 0.000 0.522 313 E N -0.185 120.103 120.200 0.146 0.000 2.257 313 E HA -0.153 4.197 4.350 -0.000 0.000 0.217 313 E C -0.200 176.470 176.600 0.116 0.000 1.248 313 E CA 0.910 57.403 56.400 0.156 0.000 0.691 313 E CB -2.101 27.734 29.700 0.225 0.000 1.185 313 E HN 0.872 nan 8.360 nan 0.000 0.377 314 S N -2.283 113.473 115.700 0.094 0.000 2.745 314 S HA 0.706 5.176 4.470 -0.000 0.000 0.306 314 S C -2.235 172.331 174.600 -0.056 0.000 1.137 314 S CA -1.397 56.821 58.200 0.029 0.000 0.900 314 S CB 2.638 65.804 63.200 -0.058 0.000 1.176 314 S HN -0.228 nan 8.310 nan 0.000 0.520 315 P HA -0.032 nan 4.420 nan 0.000 0.218 315 P C 0.941 178.198 177.300 -0.072 0.000 1.146 315 P CA 1.380 64.369 63.100 -0.184 0.000 0.813 315 P CB -0.183 31.316 31.700 -0.336 0.000 0.778 316 F N -0.423 119.517 119.950 -0.015 0.000 2.146 316 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 316 F C 2.454 178.261 175.800 0.012 0.000 1.096 316 F CA 1.476 59.469 58.000 -0.012 0.000 1.275 316 F CB -1.171 37.815 39.000 -0.023 0.000 1.008 316 F HN 0.011 nan 8.300 nan 0.000 0.480 317 T N -3.190 111.487 114.554 0.204 0.000 3.009 317 T HA 0.032 4.382 4.350 -0.000 0.000 0.258 317 T C 0.668 175.434 174.700 0.111 0.000 1.063 317 T CA 0.389 62.574 62.100 0.142 0.000 1.139 317 T CB -0.217 68.731 68.868 0.132 0.000 0.890 317 T HN -0.001 nan 8.240 nan 0.000 0.471 318 N N 2.568 121.328 118.700 0.100 0.000 2.904 318 N HA 0.254 4.994 4.740 -0.000 0.000 0.257 318 N C -2.282 173.275 175.510 0.079 0.000 1.363 318 N CA -1.397 51.710 53.050 0.094 0.000 0.856 318 N CB 1.785 40.341 38.487 0.115 0.000 1.166 318 N HN 0.334 nan 8.380 nan 0.000 0.499 319 P HA -0.108 nan 4.420 nan 0.000 0.225 319 P C 0.868 178.209 177.300 0.068 0.000 1.156 319 P CA 1.022 64.162 63.100 0.067 0.000 0.787 319 P CB 0.412 32.156 31.700 0.073 0.000 0.802 320 D N -0.142 120.302 120.400 0.073 0.000 2.144 320 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 320 D C 0.626 176.983 176.300 0.095 0.000 0.978 320 D CA 0.781 54.826 54.000 0.075 0.000 0.833 320 D CB -1.354 39.486 40.800 0.067 0.000 0.961 320 D HN 0.059 nan 8.370 nan 0.000 0.470 321 D N 0.929 121.398 120.400 0.114 0.000 2.398 321 D HA -0.006 4.634 4.640 -0.000 0.000 0.250 321 D C 1.022 177.424 176.300 0.170 0.000 1.287 321 D CA -0.148 53.948 54.000 0.161 0.000 0.992 321 D CB 0.385 41.303 40.800 0.197 0.000 1.071 321 D HN 0.005 nan 8.370 nan 0.000 0.514 322 R N 2.454 123.068 120.500 0.190 0.000 2.237 322 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 322 R C 1.332 177.794 176.300 0.269 0.000 1.080 322 R CA 0.421 56.639 56.100 0.197 0.000 0.995 322 R CB -0.212 30.211 30.300 0.206 0.000 0.875 322 R HN 0.433 nan 8.270 nan 0.000 0.462 323 F N 0.459 120.511 119.950 0.171 0.000 2.749 323 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 323 F C 1.845 177.713 175.800 0.113 0.000 1.103 323 F CA -0.475 57.642 58.000 0.196 0.000 1.342 323 F CB 0.031 39.221 39.000 0.318 0.000 1.098 323 F HN -0.186 nan 8.300 nan 0.000 0.586 324 I N -0.162 120.429 120.570 0.035 0.000 2.567 324 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 324 I C 2.327 178.170 176.117 -0.457 0.000 1.184 324 I CA 1.414 62.515 61.300 -0.331 0.000 1.451 324 I CB -0.548 37.348 38.000 -0.174 0.000 1.089 324 I HN 0.218 nan 8.210 nan 0.000 0.441 325 G N 0.005 108.644 108.800 -0.268 0.000 2.470 325 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 325 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 325 G C 1.703 176.429 174.900 -0.289 0.000 1.121 325 G CA 0.852 45.856 45.100 -0.159 0.000 0.766 325 G HN 0.564 nan 8.290 nan 0.000 0.553 326 S N 0.674 116.025 115.700 -0.581 0.000 2.419 326 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 326 S C 2.001 176.261 174.600 -0.567 0.000 1.019 326 S CA 1.420 59.235 58.200 -0.642 0.000 0.982 326 S CB -0.262 62.289 63.200 -1.082 0.000 0.789 326 S HN 0.454 nan 8.310 nan 0.000 0.490 327 K N 0.280 120.167 120.400 -0.856 0.000 2.160 327 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 327 K C 0.726 176.852 176.600 -0.789 0.000 1.047 327 K CA 1.776 57.403 56.287 -1.101 0.000 0.930 327 K CB -0.297 31.139 32.500 -1.772 0.000 0.720 327 K HN 0.685 nan 8.250 nan 0.000 0.450 328 Y N -0.310 119.838 120.300 -0.254 0.000 2.584 328 Y HA 0.210 4.760 4.550 -0.000 0.000 0.254 328 Y C 0.133 175.945 175.900 -0.147 0.000 1.177 328 Y CA -0.760 57.231 58.100 -0.182 0.000 1.216 328 Y CB 0.543 38.880 38.460 -0.204 0.000 1.172 328 Y HN -0.156 nan 8.280 nan 0.000 0.529 329 I N 2.677 123.184 120.570 -0.104 0.000 2.396 329 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 329 I C 0.509 176.550 176.117 -0.125 0.000 1.056 329 I CA -0.661 60.537 61.300 -0.170 0.000 1.365 329 I CB -0.601 37.197 38.000 -0.335 0.000 1.407 329 I HN 0.323 nan 8.210 nan 0.000 0.509 330 C N 3.073 122.354 119.300 -0.031 0.000 3.340 330 C HA 0.827 5.287 4.460 -0.000 0.000 0.333 330 C C -0.190 174.938 174.990 0.231 0.000 1.464 330 C CA -0.708 58.349 59.018 0.064 0.000 1.337 330 C CB 1.729 29.499 27.740 0.051 0.000 1.740 330 C HN 0.658 nan 8.230 nan 0.000 0.450 331 S N 2.479 118.305 115.700 0.210 0.000 2.647 331 S HA 0.733 5.203 4.470 -0.000 0.000 0.300 331 S C -2.773 171.808 174.600 -0.032 0.000 1.129 331 S CA -0.336 58.003 58.200 0.232 0.000 1.029 331 S CB 1.810 65.208 63.200 0.329 0.000 1.007 331 S HN 0.815 nan 8.310 nan 0.000 0.484 332 P HA 0.306 nan 4.420 nan 0.000 0.272 332 P C -2.821 174.554 177.300 0.125 0.000 1.240 332 P CA -1.565 61.531 63.100 -0.007 0.000 0.791 332 P CB -0.576 31.023 31.700 -0.169 0.000 0.978 333 P HA 0.181 nan 4.420 nan 0.000 0.272 333 P C 0.316 177.742 177.300 0.209 0.000 1.230 333 P CA -0.090 63.098 63.100 0.146 0.000 0.788 333 P CB 0.441 32.089 31.700 -0.087 0.000 0.949 334 I N 2.460 123.164 120.570 0.222 0.000 2.741 334 I HA -0.056 4.114 4.170 -0.000 0.000 0.288 334 I C 1.552 177.722 176.117 0.088 0.000 1.192 334 I CA 0.448 61.858 61.300 0.184 0.000 1.426 334 I CB 0.077 38.125 38.000 0.080 0.000 1.367 334 I HN 0.144 nan 8.210 nan 0.000 0.563 335 R N 7.250 127.803 120.500 0.089 0.000 2.543 335 R HA 0.443 4.783 4.340 -0.000 0.000 0.268 335 R C -2.327 173.987 176.300 0.023 0.000 1.067 335 R CA -2.287 53.826 56.100 0.022 0.000 1.142 335 R CB -0.159 30.144 30.300 0.006 0.000 1.110 335 R HN 0.231 nan 8.270 nan 0.000 0.549 336 P HA -0.027 nan 4.420 nan 0.000 0.270 336 P C -0.141 177.179 177.300 0.035 0.000 1.223 336 P CA -0.100 63.017 63.100 0.027 0.000 0.785 336 P CB 0.403 32.114 31.700 0.017 0.000 0.923 337 E N 0.917 121.142 120.200 0.042 0.000 2.568 337 E HA 0.040 4.390 4.350 -0.000 0.000 0.262 337 E C 1.457 178.082 176.600 0.042 0.000 0.961 337 E CA 1.930 58.357 56.400 0.045 0.000 0.945 337 E CB -0.143 29.582 29.700 0.043 0.000 0.924 337 E HN 0.797 nan 8.360 nan 0.000 0.467 338 G N 3.052 111.883 108.800 0.051 0.000 2.232 338 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 338 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 338 G C 1.151 176.082 174.900 0.052 0.000 0.996 338 G CA 0.463 45.593 45.100 0.050 0.000 0.626 338 G HN 0.525 nan 8.290 nan 0.000 0.509 339 T N 0.803 115.386 114.554 0.048 0.000 3.014 339 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 339 T C 2.272 177.007 174.700 0.059 0.000 1.078 339 T CA 1.851 63.976 62.100 0.042 0.000 1.135 339 T CB -0.069 68.812 68.868 0.021 0.000 0.895 339 T HN 0.361 nan 8.240 nan 0.000 0.480 340 Q N 1.408 121.252 119.800 0.073 0.000 2.124 340 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 340 Q C 2.158 178.236 176.000 0.130 0.000 0.977 340 Q CA 1.153 56.999 55.803 0.072 0.000 0.850 340 Q CB -0.218 28.581 28.738 0.101 0.000 0.901 340 Q HN 0.394 nan 8.270 nan 0.000 0.429 341 K N 0.197 120.711 120.400 0.190 0.000 2.103 341 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 341 K C 2.030 178.766 176.600 0.228 0.000 1.048 341 K CA 1.495 57.939 56.287 0.261 0.000 0.930 341 K CB -0.119 32.488 32.500 0.177 0.000 0.716 341 K HN 0.343 nan 8.250 nan 0.000 0.444 342 S N 0.270 116.059 115.700 0.149 0.000 2.447 342 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 342 S C 1.833 176.544 174.600 0.186 0.000 1.006 342 S CA 0.580 58.862 58.200 0.136 0.000 0.957 342 S CB -0.245 63.008 63.200 0.088 0.000 0.773 342 S HN 0.166 nan 8.310 nan 0.000 0.507 343 I N 0.560 121.219 120.570 0.149 0.000 2.286 343 I HA 0.018 4.188 4.170 -0.000 0.000 0.245 343 I C 2.237 178.457 176.117 0.171 0.000 1.104 343 I CA 0.484 61.868 61.300 0.139 0.000 1.397 343 I CB -1.785 36.142 38.000 -0.121 0.000 1.072 343 I HN 0.384 nan 8.210 nan 0.000 0.417 344 W N 1.755 123.156 121.300 0.169 0.000 2.338 344 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 344 W C 2.667 179.269 176.519 0.139 0.000 1.212 344 W CA 0.786 58.216 57.345 0.142 0.000 1.264 344 W CB -0.325 29.195 29.460 0.099 0.000 1.142 344 W HN 0.055 nan 8.180 nan 0.000 0.512 345 K N -0.192 120.416 120.400 0.345 0.000 2.057 345 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 345 K C 2.368 179.057 176.600 0.149 0.000 1.049 345 K CA 1.415 57.824 56.287 0.203 0.000 0.931 345 K CB -0.931 31.650 32.500 0.135 0.000 0.714 345 K HN 0.259 nan 8.250 nan 0.000 0.440 346 G N 1.217 110.111 108.800 0.157 0.000 2.442 346 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 346 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 346 G C 1.469 176.431 174.900 0.102 0.000 1.141 346 G CA 0.802 45.864 45.100 -0.064 0.000 0.763 346 G HN 0.154 nan 8.290 nan 0.000 0.554 347 M N 0.408 120.259 119.600 0.419 0.000 2.175 347 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 347 M C 2.255 178.690 176.300 0.225 0.000 1.063 347 M CA 0.944 56.469 55.300 0.375 0.000 1.119 347 M CB -0.250 32.577 32.600 0.378 0.000 1.377 347 M HN 0.130 nan 8.290 nan 0.000 0.415 348 N N 0.922 119.742 118.700 0.199 0.000 2.250 348 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 348 N C 1.161 176.712 175.510 0.069 0.000 1.017 348 N CA 1.261 54.386 53.050 0.126 0.000 0.866 348 N CB -0.494 38.066 38.487 0.121 0.000 0.985 348 N HN 0.488 nan 8.380 nan 0.000 0.429 349 N N -0.502 118.225 118.700 0.045 0.000 2.336 349 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 349 N C 1.005 176.503 175.510 -0.019 0.000 1.113 349 N CA 0.836 53.888 53.050 0.004 0.000 0.858 349 N CB 0.144 38.623 38.487 -0.012 0.000 0.970 349 N HN 0.156 nan 8.380 nan 0.000 0.471 350 G N -1.463 107.328 108.800 -0.014 0.000 2.176 350 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.232 350 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.232 350 G C 0.975 175.831 174.900 -0.072 0.000 0.986 350 G CA 0.485 45.574 45.100 -0.019 0.000 0.643 350 G HN 0.344 nan 8.290 nan 0.000 0.522 351 T N 0.442 114.878 114.554 -0.196 0.000 2.674 351 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 351 T C 0.955 175.421 174.700 -0.391 0.000 1.039 351 T CA 1.219 63.079 62.100 -0.401 0.000 1.150 351 T CB -0.164 68.264 68.868 -0.734 0.000 0.864 351 T HN 0.346 nan 8.240 nan 0.000 0.427 352 F N 1.879 121.863 119.950 0.056 0.000 2.404 352 F HA 0.291 4.818 4.527 -0.000 0.000 0.358 352 F C 1.623 177.462 175.800 0.065 0.000 1.120 352 F CA -0.896 57.143 58.000 0.066 0.000 1.144 352 F CB 0.834 39.870 39.000 0.060 0.000 1.133 352 F HN -0.063 nan 8.300 nan 0.000 0.495 353 T N 3.646 118.338 114.554 0.230 0.000 2.777 353 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 353 T C 0.650 175.409 174.700 0.099 0.000 1.040 353 T CA 1.143 63.319 62.100 0.126 0.000 1.141 353 T CB -0.171 68.753 68.868 0.093 0.000 0.868 353 T HN 0.548 nan 8.240 nan 0.000 0.444 354 I N -2.373 118.280 120.570 0.139 0.000 3.174 354 I HA 0.767 4.937 4.170 -0.000 0.000 0.313 354 I C -1.689 174.504 176.117 0.127 0.000 1.155 354 I CA -1.596 59.772 61.300 0.112 0.000 0.977 354 I CB 2.471 40.525 38.000 0.090 0.000 1.248 354 I HN -0.337 nan 8.210 nan 0.000 0.453 355 V N 2.225 122.202 119.914 0.105 0.000 2.483 355 V HA 0.815 4.935 4.120 -0.000 0.000 0.297 355 V C 0.398 176.555 176.094 0.104 0.000 1.027 355 V CA -0.078 62.268 62.300 0.077 0.000 0.855 355 V CB 1.158 33.011 31.823 0.050 0.000 0.995 355 V HN 1.075 nan 8.190 nan 0.000 0.424 356 G N 2.098 110.971 108.800 0.122 0.000 3.013 356 G HA2 0.574 4.534 3.960 -0.000 0.000 0.278 356 G HA3 0.574 4.534 3.960 -0.000 0.000 0.278 356 G C 0.592 175.565 174.900 0.121 0.000 1.353 356 G CA 0.241 45.435 45.100 0.157 0.000 1.043 356 G HN 0.755 nan 8.290 nan 0.000 0.523 357 S N -1.744 114.044 115.700 0.147 0.000 2.497 357 S HA 0.116 4.586 4.470 -0.000 0.000 0.218 357 S C 0.734 175.407 174.600 0.122 0.000 1.023 357 S CA 1.034 59.311 58.200 0.129 0.000 0.913 357 S CB 0.124 63.420 63.200 0.159 0.000 0.800 357 S HN 0.725 nan 8.310 nan 0.000 0.505 358 D N 1.677 122.149 120.400 0.120 0.000 2.686 358 D HA -0.250 4.390 4.640 -0.000 0.000 0.235 358 D C -0.218 176.252 176.300 0.283 0.000 1.160 358 D CA 0.611 54.659 54.000 0.079 0.000 0.645 358 D CB -2.255 38.505 40.800 -0.067 0.000 1.039 358 D HN 0.790 nan 8.370 nan 0.000 0.423 359 H N 0.398 119.605 119.070 0.229 0.000 3.107 359 H HA 0.329 4.885 4.556 -0.000 0.000 0.301 359 H C -0.559 174.912 175.328 0.238 0.000 0.981 359 H CA 0.730 56.887 56.048 0.182 0.000 1.443 359 H CB 0.348 30.196 29.762 0.143 0.000 1.479 359 H HN 0.277 nan 8.280 nan 0.000 0.564 360 C N 5.666 124.794 119.300 -0.285 0.000 3.044 360 C HA 0.355 4.815 4.460 -0.000 0.000 0.382 360 C C -1.118 173.594 174.990 -0.463 0.000 1.071 360 C CA -0.493 58.361 59.018 -0.273 0.000 1.296 360 C CB -0.573 27.124 27.740 -0.072 0.000 1.730 360 C HN 0.906 nan 8.230 nan 0.000 0.513 361 S N 4.447 119.754 115.700 -0.655 0.000 2.451 361 S HA 0.797 5.267 4.470 -0.000 0.000 0.301 361 S C -1.364 172.831 174.600 -0.675 0.000 1.116 361 S CA -0.353 57.512 58.200 -0.558 0.000 1.093 361 S CB 0.906 63.817 63.200 -0.483 0.000 1.017 361 S HN 0.685 nan 8.310 nan 0.000 0.482 362 Y N 0.794 121.078 120.300 -0.026 0.000 2.457 362 Y HA 0.382 4.932 4.550 -0.000 0.000 0.343 362 Y C 0.276 176.270 175.900 0.157 0.000 0.994 362 Y CA -1.218 56.913 58.100 0.052 0.000 1.031 362 Y CB 1.192 39.688 38.460 0.061 0.000 1.246 362 Y HN 0.487 nan 8.280 nan 0.000 0.449 363 N N 1.182 120.049 118.700 0.279 0.000 2.441 363 N HA -0.065 4.675 4.740 -0.000 0.000 0.251 363 N C -0.011 175.702 175.510 0.339 0.000 1.242 363 N CA 0.294 53.518 53.050 0.289 0.000 0.898 363 N CB 0.585 39.185 38.487 0.189 0.000 1.100 363 N HN 0.798 nan 8.380 nan 0.000 0.443 364 Y N 0.763 121.156 120.300 0.155 0.000 2.581 364 Y HA 0.187 4.737 4.550 -0.000 0.000 0.271 364 Y C 0.856 176.672 175.900 -0.140 0.000 1.100 364 Y CA 0.575 58.612 58.100 -0.105 0.000 1.281 364 Y CB 0.153 38.238 38.460 -0.625 0.000 1.237 364 Y HN 0.577 nan 8.280 nan 0.000 0.514 365 Y N 0.964 121.339 120.300 0.125 0.000 2.466 365 Y HA 0.163 4.713 4.550 -0.000 0.000 0.272 365 Y C -0.033 175.834 175.900 -0.056 0.000 1.169 365 Y CA -0.149 57.956 58.100 0.008 0.000 1.285 365 Y CB 0.183 38.702 38.460 0.098 0.000 1.078 365 Y HN 0.105 nan 8.280 nan 0.000 0.523 366 E N -0.710 119.528 120.200 0.062 0.000 2.199 366 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 366 E C -0.368 176.189 176.600 -0.071 0.000 0.899 366 E CA -0.799 55.593 56.400 -0.014 0.000 0.772 366 E CB 1.604 31.323 29.700 0.031 0.000 1.155 366 E HN 0.004 nan 8.360 nan 0.000 0.408 367 K N 1.066 121.361 120.400 -0.175 0.000 2.360 367 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 367 K C 0.979 177.533 176.600 -0.077 0.000 1.049 367 K CA 0.887 57.029 56.287 -0.242 0.000 1.049 367 K CB 0.618 32.799 32.500 -0.533 0.000 0.881 367 K HN 0.748 nan 8.250 nan 0.000 0.542 368 T N -1.531 112.991 114.554 -0.053 0.000 3.040 368 T HA 0.008 4.358 4.350 -0.000 0.000 0.252 368 T C 1.249 175.950 174.700 0.003 0.000 1.064 368 T CA -0.132 61.949 62.100 -0.031 0.000 1.110 368 T CB 0.003 68.846 68.868 -0.041 0.000 0.921 368 T HN 0.064 nan 8.240 nan 0.000 0.480 369 S N 2.105 117.819 115.700 0.023 0.000 2.614 369 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 369 S C 1.554 176.186 174.600 0.054 0.000 1.303 369 S CA 0.098 58.321 58.200 0.039 0.000 1.000 369 S CB 0.892 64.121 63.200 0.050 0.000 0.935 369 S HN 0.480 nan 8.310 nan 0.000 0.551 370 T N -2.141 112.446 114.554 0.055 0.000 3.072 370 T HA 0.131 4.481 4.350 -0.000 0.000 0.266 370 T C 1.228 175.989 174.700 0.102 0.000 1.127 370 T CA 0.586 62.721 62.100 0.059 0.000 1.107 370 T CB -0.479 68.419 68.868 0.050 0.000 0.910 370 T HN 0.916 nan 8.240 nan 0.000 0.513 371 A N 0.731 123.631 122.820 0.132 0.000 2.465 371 A HA 0.570 4.890 4.320 -0.000 0.000 0.255 371 A C 1.080 178.826 177.584 0.269 0.000 1.274 371 A CA -0.366 51.805 52.037 0.223 0.000 0.920 371 A CB -0.046 19.044 19.000 0.150 0.000 1.033 371 A HN 0.429 nan 8.150 nan 0.000 0.516 372 S N -0.279 115.533 115.700 0.188 0.000 2.586 372 S HA 0.283 4.753 4.470 -0.000 0.000 0.274 372 S C 1.125 175.829 174.600 0.175 0.000 1.281 372 S CA -0.587 57.734 58.200 0.201 0.000 1.035 372 S CB 0.677 63.977 63.200 0.168 0.000 0.962 372 S HN 0.316 nan 8.310 nan 0.000 0.512 373 K N 2.156 122.681 120.400 0.209 0.000 2.152 373 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 373 K C 1.338 178.043 176.600 0.176 0.000 1.048 373 K CA 1.367 57.735 56.287 0.135 0.000 0.933 373 K CB -0.420 32.176 32.500 0.160 0.000 0.721 373 K HN 0.710 nan 8.250 nan 0.000 0.447 374 H N 0.156 119.349 119.070 0.206 0.000 2.556 374 H HA 0.011 4.567 4.556 -0.000 0.000 0.268 374 H C 1.962 177.329 175.328 0.066 0.000 0.996 374 H CA 0.253 56.358 56.048 0.094 0.000 1.157 374 H CB 0.100 29.823 29.762 -0.065 0.000 1.355 374 H HN 0.202 nan 8.280 nan 0.000 0.597 375 R N 1.613 122.186 120.500 0.120 0.000 2.204 375 R HA -0.175 4.165 4.340 -0.000 0.000 0.253 375 R C 2.024 178.308 176.300 -0.026 0.000 1.172 375 R CA 1.194 57.312 56.100 0.030 0.000 0.994 375 R CB -0.155 30.139 30.300 -0.010 0.000 0.874 375 R HN 0.262 nan 8.270 nan 0.000 0.462 376 A N 0.315 123.116 122.820 -0.031 0.000 2.070 376 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 376 A C 0.399 177.756 177.584 -0.379 0.000 1.159 376 A CA 0.573 52.523 52.037 -0.145 0.000 0.656 376 A CB -0.210 18.753 19.000 -0.061 0.000 0.800 376 A HN 0.269 nan 8.150 nan 0.000 0.453 377 F N 0.293 120.144 119.950 -0.164 0.000 2.371 377 F HA 0.442 4.969 4.527 -0.000 0.000 0.363 377 F C 0.130 175.838 175.800 -0.154 0.000 1.122 377 F CA -0.632 57.263 58.000 -0.174 0.000 1.129 377 F CB 1.051 39.929 39.000 -0.203 0.000 1.173 377 F HN 0.009 nan 8.300 nan 0.000 0.489 378 D N 5.616 125.989 120.400 -0.045 0.000 2.668 378 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 378 D C -2.211 174.031 176.300 -0.097 0.000 1.268 378 D CA -1.870 52.082 54.000 -0.081 0.000 0.842 378 D CB 1.261 41.978 40.800 -0.139 0.000 1.399 378 D HN 0.082 nan 8.370 nan 0.000 0.530 379 P HA -0.108 nan 4.420 nan 0.000 0.215 379 P C 0.559 177.822 177.300 -0.062 0.000 1.153 379 P CA 1.125 64.198 63.100 -0.045 0.000 0.853 379 P CB 0.407 32.095 31.700 -0.020 0.000 0.788 380 E N -1.654 118.511 120.200 -0.059 0.000 2.512 380 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 380 E C 0.918 177.475 176.600 -0.071 0.000 1.083 380 E CA 0.319 56.685 56.400 -0.056 0.000 0.873 380 E CB -0.718 28.955 29.700 -0.045 0.000 0.897 380 E HN 0.142 nan 8.360 nan 0.000 0.514 381 N N 0.492 119.131 118.700 -0.101 0.000 2.241 381 N HA 0.055 4.795 4.740 -0.000 0.000 0.238 381 N C -0.849 174.556 175.510 -0.175 0.000 1.244 381 N CA -0.094 52.879 53.050 -0.128 0.000 0.880 381 N CB 0.216 38.616 38.487 -0.144 0.000 1.179 381 N HN -0.049 nan 8.380 nan 0.000 0.513 382 N N 0.214 118.824 118.700 -0.150 0.000 2.754 382 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 382 N C -1.053 174.292 175.510 -0.275 0.000 1.093 382 N CA 0.835 53.796 53.050 -0.149 0.000 0.699 382 N CB -1.251 37.180 38.487 -0.094 0.000 1.016 382 N HN 0.459 nan 8.380 nan 0.000 0.552 383 K N 0.661 120.842 120.400 -0.366 0.000 2.358 383 K HA 0.354 4.674 4.320 -0.000 0.000 0.260 383 K C 0.096 176.536 176.600 -0.267 0.000 0.956 383 K CA -0.541 55.397 56.287 -0.581 0.000 0.834 383 K CB 1.246 33.270 32.500 -0.792 0.000 1.102 383 K HN 0.025 nan 8.250 nan 0.000 0.431 384 N N 1.871 120.461 118.700 -0.183 0.000 2.571 384 N HA 0.105 4.845 4.740 -0.000 0.000 0.298 384 N C 0.212 175.466 175.510 -0.426 0.000 1.671 384 N CA 0.167 53.145 53.050 -0.119 0.000 0.900 384 N CB 1.538 40.036 38.487 0.018 0.000 1.365 384 N HN 1.011 nan 8.380 nan 0.000 0.493 385 G N 1.021 109.265 108.800 -0.927 0.000 2.148 385 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 385 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 385 G C -0.057 174.684 174.900 -0.265 0.000 0.981 385 G CA 0.037 44.360 45.100 -1.295 0.000 0.670 385 G HN 0.389 nan 8.290 nan 0.000 0.528 386 E N -0.415 119.734 120.200 -0.084 0.000 2.415 386 E HA 0.393 4.743 4.350 -0.000 0.000 0.262 386 E C 1.411 177.939 176.600 -0.119 0.000 1.038 386 E CA 0.028 56.384 56.400 -0.072 0.000 0.921 386 E CB 0.049 29.628 29.700 -0.200 0.000 0.950 386 E HN 0.534 nan 8.360 nan 0.000 0.438 387 F N 2.208 122.133 119.950 -0.042 0.000 2.161 387 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 387 F C 2.034 177.758 175.800 -0.126 0.000 1.089 387 F CA 1.274 59.243 58.000 -0.053 0.000 1.282 387 F CB -0.258 38.752 39.000 0.017 0.000 1.010 387 F HN 0.375 nan 8.300 nan 0.000 0.485 388 R N 0.156 120.104 120.500 -0.921 0.000 2.139 388 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 388 R C 1.572 177.577 176.300 -0.491 0.000 1.145 388 R CA 2.183 57.824 56.100 -0.766 0.000 0.976 388 R CB -0.832 28.801 30.300 -1.112 0.000 0.866 388 R HN 0.548 nan 8.270 nan 0.000 0.449 389 Y N -0.089 120.085 120.300 -0.210 0.000 2.466 389 Y HA 0.226 4.776 4.550 -0.000 0.000 0.272 389 Y C 0.541 176.361 175.900 -0.135 0.000 1.169 389 Y CA -0.729 57.270 58.100 -0.167 0.000 1.285 389 Y CB 0.410 38.753 38.460 -0.194 0.000 1.078 389 Y HN -0.074 nan 8.280 nan 0.000 0.523 390 I N 4.504 125.072 120.570 -0.004 0.000 2.452 390 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 390 I C -2.091 173.937 176.117 -0.149 0.000 1.079 390 I CA -2.112 59.160 61.300 -0.047 0.000 1.387 390 I CB 0.545 38.487 38.000 -0.096 0.000 1.404 390 I HN -0.150 nan 8.210 nan 0.000 0.522 391 P HA -0.001 nan 4.420 nan 0.000 0.266 391 P C -0.937 176.181 177.300 -0.304 0.000 1.215 391 P CA 0.170 62.971 63.100 -0.499 0.000 0.763 391 P CB 0.149 31.098 31.700 -1.252 0.000 0.806 392 N N 2.058 120.689 118.700 -0.114 0.000 2.458 392 N HA 0.467 5.207 4.740 -0.000 0.000 0.270 392 N C 0.381 175.976 175.510 0.142 0.000 1.102 392 N CA -0.004 53.046 53.050 -0.000 0.000 0.967 392 N CB 0.643 39.175 38.487 0.076 0.000 1.078 392 N HN 0.590 nan 8.380 nan 0.000 0.471 393 G N 1.425 110.292 108.800 0.111 0.000 2.352 393 G HA2 0.173 4.133 3.960 -0.000 0.000 0.303 393 G HA3 0.173 4.133 3.960 -0.000 0.000 0.303 393 G C -1.663 173.272 174.900 0.057 0.000 1.593 393 G CA -0.896 44.265 45.100 0.102 0.000 0.963 393 G HN 0.336 nan 8.290 nan 0.000 0.685 394 L N 0.684 121.904 121.223 -0.006 0.000 2.354 394 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 394 L C -2.391 174.421 176.870 -0.097 0.000 1.005 394 L CA -2.401 52.410 54.840 -0.049 0.000 0.819 394 L CB 2.683 44.715 42.059 -0.044 0.000 1.311 394 L HN 0.263 nan 8.230 nan 0.000 0.423 395 P HA 0.160 nan 4.420 nan 0.000 0.271 395 P C 0.348 177.807 177.300 0.265 0.000 1.220 395 P CA 0.163 63.261 63.100 -0.003 0.000 0.768 395 P CB 0.984 32.669 31.700 -0.025 0.000 0.848 396 G N 1.284 110.407 108.800 0.538 0.000 3.934 396 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.212 396 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.212 396 G C 0.887 175.902 174.900 0.191 0.000 1.126 396 G CA 0.098 45.404 45.100 0.343 0.000 0.877 396 G HN 0.435 nan 8.290 nan 0.000 0.556 397 V N 0.590 120.530 119.914 0.042 0.000 2.490 397 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 397 V C 2.551 178.569 176.094 -0.126 0.000 1.061 397 V CA 2.618 64.813 62.300 -0.176 0.000 1.064 397 V CB -0.178 31.316 31.823 -0.548 0.000 0.670 397 V HN 0.512 nan 8.190 nan 0.000 0.461 398 C N 0.630 119.878 119.300 -0.087 0.000 2.518 398 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 398 C C 3.035 177.987 174.990 -0.063 0.000 1.279 398 C CA 1.727 60.698 59.018 -0.078 0.000 1.703 398 C CB -1.162 26.570 27.740 -0.014 0.000 2.072 398 C HN 0.759 nan 8.230 nan 0.000 0.487 399 T N -0.945 113.637 114.554 0.047 0.000 3.085 399 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 399 T C 1.919 176.588 174.700 -0.053 0.000 1.127 399 T CA 0.870 62.995 62.100 0.040 0.000 1.103 399 T CB -0.594 68.322 68.868 0.080 0.000 0.921 399 T HN 0.683 nan 8.240 nan 0.000 0.510 400 R N 0.692 121.174 120.500 -0.030 0.000 2.094 400 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 400 R C 2.256 178.568 176.300 0.021 0.000 1.137 400 R CA 1.732 57.827 56.100 -0.009 0.000 0.943 400 R CB -0.322 29.988 30.300 0.017 0.000 0.850 400 R HN 0.321 nan 8.270 nan 0.000 0.433 401 M N -0.328 119.279 119.600 0.013 0.000 2.098 401 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 401 M C -0.659 175.782 176.300 0.234 0.000 1.072 401 M CA 1.303 56.682 55.300 0.131 0.000 1.133 401 M CB -1.385 31.299 32.600 0.140 0.000 1.344 401 M HN 0.068 nan 8.290 nan 0.000 0.414 402 P HA -0.065 nan 4.420 nan 0.000 0.218 402 P C 1.814 179.260 177.300 0.244 0.000 1.149 402 P CA 1.034 64.262 63.100 0.213 0.000 0.817 402 P CB -0.169 31.475 31.700 -0.092 0.000 0.785 403 L N -1.378 119.941 121.223 0.160 0.000 2.046 403 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 403 L C 2.383 179.434 176.870 0.302 0.000 1.077 403 L CA 1.288 56.240 54.840 0.186 0.000 0.747 403 L CB -0.744 41.263 42.059 -0.087 0.000 0.896 403 L HN -0.002 nan 8.230 nan 0.000 0.432 404 L N -1.889 119.481 121.223 0.245 0.000 2.131 404 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 404 L C 2.526 179.522 176.870 0.210 0.000 1.087 404 L CA 1.280 56.294 54.840 0.291 0.000 0.767 404 L CB -0.613 41.583 42.059 0.228 0.000 0.917 404 L HN 0.264 nan 8.230 nan 0.000 0.441 405 Y N 1.264 121.571 120.300 0.012 0.000 2.097 405 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 405 Y C 2.535 178.430 175.900 -0.008 0.000 1.152 405 Y CA 2.268 60.289 58.100 -0.131 0.000 1.136 405 Y CB 0.037 38.170 38.460 -0.546 0.000 0.975 405 Y HN 0.235 nan 8.280 nan 0.000 0.498 406 D N -1.048 119.525 120.400 0.288 0.000 2.092 406 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 406 D C 1.896 178.166 176.300 -0.051 0.000 0.978 406 D CA 1.849 55.917 54.000 0.113 0.000 0.861 406 D CB -0.805 40.055 40.800 0.099 0.000 1.005 406 D HN 0.372 nan 8.370 nan 0.000 0.450 407 Y N 0.379 120.721 120.300 0.071 0.000 2.421 407 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 407 Y C 2.248 178.017 175.900 -0.219 0.000 1.136 407 Y CA 1.004 59.111 58.100 0.011 0.000 1.255 407 Y CB -0.387 38.180 38.460 0.178 0.000 0.991 407 Y HN 0.098 nan 8.280 nan 0.000 0.552 408 G N -1.084 107.717 108.800 0.002 0.000 2.624 408 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 408 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 408 G C 1.389 176.160 174.900 -0.214 0.000 1.274 408 G CA 0.667 45.630 45.100 -0.228 0.000 0.856 408 G HN 0.372 nan 8.290 nan 0.000 0.555 409 Y N 1.150 121.297 120.300 -0.256 0.000 2.130 409 Y HA 0.118 4.668 4.550 -0.000 0.000 0.287 409 Y C 2.574 178.303 175.900 -0.285 0.000 1.124 409 Y CA 1.351 59.259 58.100 -0.319 0.000 1.118 409 Y CB -0.533 37.628 38.460 -0.498 0.000 0.994 409 Y HN 0.069 nan 8.280 nan 0.000 0.497 410 L N 0.082 120.920 121.223 -0.641 0.000 2.046 410 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 410 L C 2.334 178.946 176.870 -0.430 0.000 1.077 410 L CA 1.650 56.113 54.840 -0.627 0.000 0.747 410 L CB -0.391 41.494 42.059 -0.290 0.000 0.896 410 L HN 0.153 nan 8.230 nan 0.000 0.432 411 R N -0.418 119.877 120.500 -0.342 0.000 2.310 411 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 411 R C 1.131 177.260 176.300 -0.284 0.000 0.933 411 R CA 0.563 56.493 56.100 -0.283 0.000 1.054 411 R CB 0.252 30.395 30.300 -0.261 0.000 0.985 411 R HN 0.456 nan 8.270 nan 0.000 0.489 412 G N 0.927 109.532 108.800 -0.325 0.000 2.136 412 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 412 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 412 G C 0.521 175.239 174.900 -0.303 0.000 0.989 412 G CA 0.211 45.145 45.100 -0.276 0.000 0.682 412 G HN 0.317 nan 8.290 nan 0.000 0.522 413 N N -0.496 117.912 118.700 -0.487 0.000 2.354 413 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 413 N C 1.087 176.334 175.510 -0.438 0.000 1.021 413 N CA 0.643 53.261 53.050 -0.719 0.000 0.887 413 N CB 0.221 37.667 38.487 -1.736 0.000 0.974 413 N HN 0.501 nan 8.380 nan 0.000 0.437 414 L N 0.652 121.702 121.223 -0.287 0.000 2.334 414 L HA 0.183 4.522 4.340 -0.000 0.000 0.275 414 L C 1.817 178.669 176.870 -0.031 0.000 1.036 414 L CA -0.419 54.398 54.840 -0.038 0.000 0.807 414 L CB 1.784 43.875 42.059 0.054 0.000 1.231 414 L HN 0.049 nan 8.230 nan 0.000 0.438 415 T N -2.063 112.496 114.554 0.009 0.000 2.746 415 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 415 T C 0.730 175.441 174.700 0.018 0.000 1.039 415 T CA 1.003 63.105 62.100 0.003 0.000 1.142 415 T CB -0.099 68.776 68.868 0.011 0.000 0.866 415 T HN 0.660 nan 8.240 nan 0.000 0.444 416 S N -1.332 114.378 115.700 0.017 0.000 2.643 416 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 416 S C 0.571 175.086 174.600 -0.142 0.000 1.166 416 S CA -0.961 57.234 58.200 -0.008 0.000 0.815 416 S CB 1.070 64.240 63.200 -0.050 0.000 1.139 416 S HN -0.101 nan 8.310 nan 0.000 0.472 417 M N 0.543 119.882 119.600 -0.434 0.000 2.229 417 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 417 M C 1.946 178.030 176.300 -0.360 0.000 1.063 417 M CA 1.606 56.502 55.300 -0.675 0.000 1.114 417 M CB -1.516 30.392 32.600 -1.153 0.000 1.387 417 M HN 0.770 nan 8.290 nan 0.000 0.420 418 M N -0.620 118.838 119.600 -0.237 0.000 2.117 418 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 418 M C 2.121 178.375 176.300 -0.077 0.000 1.065 418 M CA 1.593 56.816 55.300 -0.129 0.000 1.114 418 M CB -0.403 32.149 32.600 -0.080 0.000 1.361 418 M HN 0.039 nan 8.290 nan 0.000 0.408 419 K N 0.969 121.333 120.400 -0.059 0.000 2.057 419 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 419 K C 1.778 178.379 176.600 0.001 0.000 1.049 419 K CA 1.160 57.442 56.287 -0.009 0.000 0.931 419 K CB -0.358 32.155 32.500 0.022 0.000 0.714 419 K HN 0.265 nan 8.250 nan 0.000 0.440 420 L N 0.137 121.338 121.223 -0.037 0.000 1.990 420 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 420 L C 1.950 178.817 176.870 -0.006 0.000 1.072 420 L CA 1.577 56.403 54.840 -0.022 0.000 0.755 420 L CB -0.331 41.660 42.059 -0.115 0.000 0.889 420 L HN 0.051 nan 8.230 nan 0.000 0.432 421 V N 0.001 119.890 119.914 -0.042 0.000 2.407 421 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 421 V C 2.509 178.612 176.094 0.015 0.000 1.055 421 V CA 2.085 64.381 62.300 -0.006 0.000 1.049 421 V CB -0.659 31.147 31.823 -0.028 0.000 0.662 421 V HN 0.596 nan 8.190 nan 0.000 0.455 422 E N 0.586 120.789 120.200 0.005 0.000 2.058 422 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 422 E C 2.126 178.740 176.600 0.024 0.000 0.997 422 E CA 2.218 58.625 56.400 0.011 0.000 0.801 422 E CB -0.127 29.577 29.700 0.007 0.000 0.746 422 E HN 0.787 nan 8.360 nan 0.000 0.450 423 I N -2.081 118.516 120.570 0.045 0.000 2.852 423 I HA -0.042 4.127 4.170 -0.000 0.000 0.264 423 I C 1.891 178.051 176.117 0.072 0.000 1.179 423 I CA 0.348 61.688 61.300 0.067 0.000 1.480 423 I CB -0.099 37.962 38.000 0.101 0.000 1.111 423 I HN -0.026 nan 8.210 nan 0.000 0.441 424 Q N 0.655 120.497 119.800 0.070 0.000 2.339 424 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 424 Q C 1.848 177.892 176.000 0.074 0.000 0.925 424 Q CA 1.215 57.065 55.803 0.078 0.000 0.898 424 Q CB 0.711 29.502 28.738 0.087 0.000 1.013 424 Q HN 0.663 nan 8.270 nan 0.000 0.504 425 C N -1.551 117.788 119.300 0.065 0.000 2.726 425 C HA 0.151 4.611 4.460 -0.000 0.000 0.380 425 C C 2.561 177.592 174.990 0.069 0.000 1.691 425 C CA 0.237 59.296 59.018 0.068 0.000 2.388 425 C CB -0.189 27.593 27.740 0.069 0.000 2.227 425 C HN 0.350 nan 8.230 nan 0.000 0.647 426 T N 1.978 116.564 114.554 0.053 0.000 2.809 426 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 426 T C 1.564 176.258 174.700 -0.010 0.000 1.039 426 T CA 1.399 63.528 62.100 0.048 0.000 1.141 426 T CB -0.389 68.497 68.868 0.029 0.000 0.869 426 T HN 0.328 nan 8.240 nan 0.000 0.437 427 N N 1.555 120.233 118.700 -0.037 0.000 2.120 427 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 427 N C -1.056 174.385 175.510 -0.115 0.000 1.024 427 N CA 1.139 54.128 53.050 -0.102 0.000 0.852 427 N CB -1.430 37.006 38.487 -0.086 0.000 1.003 427 N HN 0.314 nan 8.380 nan 0.000 0.424 428 P HA -0.090 nan 4.420 nan 0.000 0.216 428 P C 1.039 178.386 177.300 0.078 0.000 1.153 428 P CA 1.669 64.802 63.100 0.056 0.000 0.858 428 P CB -0.074 31.706 31.700 0.134 0.000 0.789 429 A N -0.293 122.576 122.820 0.081 0.000 1.902 429 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 429 A C 2.122 179.769 177.584 0.106 0.000 1.181 429 A CA 1.761 53.876 52.037 0.129 0.000 0.623 429 A CB -1.015 18.102 19.000 0.196 0.000 0.818 429 A HN 0.133 nan 8.150 nan 0.000 0.443 430 K N -0.885 119.511 120.400 -0.007 0.000 2.025 430 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 430 K C 1.789 178.157 176.600 -0.387 0.000 1.049 430 K CA 1.285 57.495 56.287 -0.129 0.000 0.933 430 K CB -0.371 31.970 32.500 -0.266 0.000 0.714 430 K HN 0.238 nan 8.250 nan 0.000 0.438 431 V N 0.399 120.021 119.914 -0.487 0.000 2.871 431 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 431 V C 0.526 176.247 176.094 -0.621 0.000 1.082 431 V CA 1.303 63.179 62.300 -0.707 0.000 1.105 431 V CB -0.171 31.119 31.823 -0.889 0.000 0.713 431 V HN 0.291 nan 8.190 nan 0.000 0.473 432 Y N -0.421 119.804 120.300 -0.125 0.000 2.681 432 Y HA 0.453 5.003 4.550 -0.000 0.000 0.267 432 Y C 1.572 177.434 175.900 -0.064 0.000 1.166 432 Y CA 0.103 58.159 58.100 -0.074 0.000 1.209 432 Y CB 0.516 38.965 38.460 -0.019 0.000 1.161 432 Y HN 0.262 nan 8.280 nan 0.000 0.534 433 G N 0.976 109.807 108.800 0.052 0.000 2.225 433 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 433 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 433 G C 0.533 175.482 174.900 0.082 0.000 1.024 433 G CA 0.725 45.868 45.100 0.070 0.000 0.784 433 G HN 0.521 nan 8.290 nan 0.000 0.507 434 M N -1.375 118.287 119.600 0.104 0.000 2.333 434 M HA 0.321 4.801 4.480 -0.000 0.000 0.257 434 M C 0.634 176.996 176.300 0.103 0.000 1.078 434 M CA -0.234 55.105 55.300 0.066 0.000 1.005 434 M CB 0.592 33.219 32.600 0.045 0.000 1.444 434 M HN 0.314 nan 8.290 nan 0.000 0.496 435 Y N 2.437 122.768 120.300 0.051 0.000 2.334 435 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 435 Y C -1.650 174.281 175.900 0.053 0.000 1.130 435 Y CA -1.781 56.359 58.100 0.067 0.000 1.163 435 Y CB 0.994 39.537 38.460 0.139 0.000 1.207 435 Y HN -0.018 nan 8.280 nan 0.000 0.471 436 P HA -0.037 nan 4.420 nan 0.000 0.255 436 P C 0.843 177.880 177.300 -0.439 0.000 1.248 436 P CA 0.523 62.932 63.100 -1.152 0.000 0.807 436 P CB 0.295 31.370 31.700 -1.042 0.000 1.150 437 Q N 0.418 120.080 119.800 -0.230 0.000 2.152 437 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 437 Q C 0.037 175.984 176.000 -0.088 0.000 0.985 437 Q CA 1.378 57.102 55.803 -0.131 0.000 0.863 437 Q CB 0.088 28.770 28.738 -0.093 0.000 0.904 437 Q HN 0.084 nan 8.270 nan 0.000 0.422 438 K N -2.475 117.895 120.400 -0.051 0.000 2.340 438 K HA 0.488 4.808 4.320 -0.000 0.000 0.244 438 K C -0.133 176.520 176.600 0.087 0.000 0.973 438 K CA 0.315 56.608 56.287 0.010 0.000 0.828 438 K CB 1.921 34.432 32.500 0.018 0.000 1.226 438 K HN 0.115 nan 8.250 nan 0.000 0.437 439 G N -0.140 108.715 108.800 0.092 0.000 2.213 439 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.226 439 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.226 439 G C 0.081 175.065 174.900 0.140 0.000 0.992 439 G CA 0.325 45.507 45.100 0.137 0.000 0.632 439 G HN 0.535 nan 8.290 nan 0.000 0.511 440 S N -1.272 114.499 115.700 0.119 0.000 2.911 440 S HA 0.794 5.264 4.470 -0.000 0.000 0.319 440 S C -0.626 174.007 174.600 0.054 0.000 1.154 440 S CA -0.513 57.753 58.200 0.110 0.000 0.857 440 S CB 1.468 64.776 63.200 0.181 0.000 1.279 440 S HN 0.551 nan 8.310 nan 0.000 0.593 441 I N 2.024 122.625 120.570 0.051 0.000 2.782 441 I HA 0.347 4.517 4.170 -0.000 0.000 0.279 441 I C -1.566 174.565 176.117 0.024 0.000 1.247 441 I CA 0.016 61.332 61.300 0.026 0.000 1.062 441 I CB 0.223 38.238 38.000 0.025 0.000 1.421 441 I HN 0.152 nan 8.210 nan 0.000 0.558 442 L N 5.384 126.606 121.223 -0.001 0.000 2.316 442 L HA 0.523 4.863 4.340 -0.000 0.000 0.280 442 L C -2.480 174.375 176.870 -0.026 0.000 1.006 442 L CA -1.961 52.872 54.840 -0.012 0.000 0.836 442 L CB 1.209 43.245 42.059 -0.038 0.000 1.221 442 L HN 0.091 nan 8.230 nan 0.000 0.418 443 P HA 0.018 nan 4.420 nan 0.000 0.261 443 P C 0.991 178.277 177.300 -0.023 0.000 1.183 443 P CA 0.832 63.918 63.100 -0.022 0.000 0.761 443 P CB 0.820 32.512 31.700 -0.014 0.000 0.785 444 G N 1.576 110.364 108.800 -0.020 0.000 2.212 444 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 444 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 444 G C 0.672 175.552 174.900 -0.034 0.000 0.978 444 G CA 0.377 45.467 45.100 -0.018 0.000 0.632 444 G HN 0.447 nan 8.290 nan 0.000 0.537 445 V N -0.269 119.615 119.914 -0.050 0.000 3.159 445 V HA 0.300 4.420 4.120 -0.000 0.000 0.234 445 V C 1.513 177.555 176.094 -0.087 0.000 1.313 445 V CA 1.220 63.474 62.300 -0.077 0.000 1.271 445 V CB 0.714 32.475 31.823 -0.104 0.000 1.053 445 V HN 0.293 nan 8.190 nan 0.000 0.476 446 S N 1.517 117.172 115.700 -0.074 0.000 2.528 446 S HA 0.220 4.690 4.470 -0.000 0.000 0.277 446 S C -0.434 174.136 174.600 -0.049 0.000 1.297 446 S CA -0.331 57.828 58.200 -0.068 0.000 1.052 446 S CB 0.473 63.646 63.200 -0.046 0.000 0.917 446 S HN 0.380 nan 8.310 nan 0.000 0.492 447 D N 2.248 122.620 120.400 -0.048 0.000 2.488 447 D HA 0.162 4.801 4.640 -0.000 0.000 0.238 447 D C 0.232 176.516 176.300 -0.027 0.000 1.138 447 D CA 0.205 54.185 54.000 -0.035 0.000 0.873 447 D CB 0.483 41.263 40.800 -0.034 0.000 1.183 447 D HN 0.571 nan 8.370 nan 0.000 0.458 448 A N 2.996 125.803 122.820 -0.023 0.000 3.048 448 A HA 0.088 4.408 4.320 -0.000 0.000 0.264 448 A C -0.424 177.150 177.584 -0.017 0.000 1.796 448 A CA -0.319 51.705 52.037 -0.023 0.000 1.445 448 A CB -0.322 18.663 19.000 -0.025 0.000 1.074 448 A HN 0.242 nan 8.150 nan 0.000 0.621 449 D N 1.440 121.832 120.400 -0.014 0.000 2.443 449 D HA 0.575 5.215 4.640 -0.000 0.000 0.221 449 D C -0.420 175.875 176.300 -0.010 0.000 1.097 449 D CA 0.412 54.406 54.000 -0.010 0.000 0.865 449 D CB 1.019 41.815 40.800 -0.006 0.000 1.034 449 D HN 0.381 nan 8.370 nan 0.000 0.511 450 L N 0.980 122.192 121.223 -0.019 0.000 2.434 450 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 450 L C -0.740 176.101 176.870 -0.049 0.000 0.983 450 L CA -1.159 53.668 54.840 -0.022 0.000 0.820 450 L CB 2.565 44.607 42.059 -0.029 0.000 1.361 450 L HN -0.084 nan 8.230 nan 0.000 0.410 451 V N 2.833 122.710 119.914 -0.062 0.000 2.487 451 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 451 V C -0.309 175.687 176.094 -0.163 0.000 1.028 451 V CA -0.349 61.834 62.300 -0.195 0.000 0.860 451 V CB 2.055 33.669 31.823 -0.348 0.000 0.991 451 V HN 0.474 nan 8.190 nan 0.000 0.427 452 I N 4.036 124.493 120.570 -0.188 0.000 2.330 452 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 452 I C -0.311 175.666 176.117 -0.233 0.000 1.001 452 I CA -0.126 61.122 61.300 -0.087 0.000 1.193 452 I CB 1.058 39.041 38.000 -0.029 0.000 1.345 452 I HN 0.572 nan 8.210 nan 0.000 0.461 453 W N 4.609 125.863 121.300 -0.077 0.000 2.030 453 W HA 0.359 5.019 4.660 -0.000 0.000 0.371 453 W C -0.010 176.370 176.519 -0.232 0.000 1.456 453 W CA 0.045 57.296 57.345 -0.156 0.000 1.570 453 W CB 0.174 29.561 29.460 -0.123 0.000 1.249 453 W HN 0.229 nan 8.180 nan 0.000 0.677 454 Y N 1.737 122.116 120.300 0.131 0.000 2.301 454 Y HA 0.241 4.791 4.550 -0.000 0.000 0.328 454 Y C -1.563 174.343 175.900 0.010 0.000 1.242 454 Y CA -2.118 55.940 58.100 -0.070 0.000 1.323 454 Y CB -0.261 38.107 38.460 -0.153 0.000 1.266 454 Y HN -0.096 nan 8.280 nan 0.000 0.527 455 P HA 0.054 nan 4.420 nan 0.000 0.276 455 P C -0.403 176.982 177.300 0.142 0.000 1.230 455 P CA -0.033 63.126 63.100 0.099 0.000 0.776 455 P CB 1.105 32.873 31.700 0.113 0.000 0.888 456 D N 0.797 121.258 120.400 0.103 0.000 2.183 456 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 456 D C 0.426 176.784 176.300 0.096 0.000 0.962 456 D CA 1.345 55.428 54.000 0.138 0.000 0.849 456 D CB 0.058 40.965 40.800 0.178 0.000 0.978 456 D HN 0.441 nan 8.370 nan 0.000 0.488 457 D N 0.656 121.095 120.400 0.065 0.000 2.395 457 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 457 D C 0.029 176.365 176.300 0.060 0.000 1.146 457 D CA 0.071 54.102 54.000 0.051 0.000 0.830 457 D CB 0.591 41.409 40.800 0.031 0.000 0.958 457 D HN -0.089 nan 8.370 nan 0.000 0.501 458 S N 0.426 116.183 115.700 0.095 0.000 2.562 458 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 458 S C 1.208 175.856 174.600 0.081 0.000 1.281 458 S CA -0.398 57.867 58.200 0.108 0.000 1.045 458 S CB 1.149 64.472 63.200 0.205 0.000 0.962 458 S HN -0.063 nan 8.310 nan 0.000 0.503 459 K N 2.177 122.603 120.400 0.044 0.000 2.367 459 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 459 K C 0.421 177.009 176.600 -0.021 0.000 1.027 459 K CA -0.022 56.273 56.287 0.014 0.000 1.075 459 K CB 0.088 32.590 32.500 0.004 0.000 0.845 459 K HN 0.485 nan 8.250 nan 0.000 0.529 460 K N 2.320 122.696 120.400 -0.040 0.000 2.401 460 K HA -0.007 4.313 4.320 -0.000 0.000 0.278 460 K C -0.172 176.254 176.600 -0.289 0.000 1.018 460 K CA 0.220 56.397 56.287 -0.184 0.000 0.981 460 K CB 0.615 32.961 32.500 -0.257 0.000 0.933 460 K HN -0.048 nan 8.250 nan 0.000 0.477 461 E N 3.258 123.270 120.200 -0.313 0.000 2.313 461 E HA 0.071 4.421 4.350 -0.000 0.000 0.276 461 E C -1.076 175.250 176.600 -0.457 0.000 1.031 461 E CA -0.042 56.203 56.400 -0.258 0.000 0.857 461 E CB 0.708 30.323 29.700 -0.142 0.000 1.040 461 E HN 0.404 nan 8.360 nan 0.000 0.408 462 Y N 2.455 122.728 120.300 -0.045 0.000 2.447 462 Y HA 0.160 4.710 4.550 -0.000 0.000 0.325 462 Y C 1.088 176.932 175.900 -0.094 0.000 0.976 462 Y CA -0.737 57.333 58.100 -0.049 0.000 1.280 462 Y CB 0.817 39.221 38.460 -0.094 0.000 1.104 462 Y HN 0.362 nan 8.280 nan 0.000 0.486 463 N N 0.512 119.244 118.700 0.053 0.000 2.205 463 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 463 N C 1.830 177.338 175.510 -0.003 0.000 1.015 463 N CA 1.773 54.828 53.050 0.008 0.000 0.862 463 N CB -0.063 38.425 38.487 0.001 0.000 0.986 463 N HN 0.626 nan 8.380 nan 0.000 0.429 464 S N -0.548 115.174 115.700 0.038 0.000 2.496 464 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 464 S C 0.869 175.446 174.600 -0.039 0.000 0.996 464 S CA 0.070 58.283 58.200 0.021 0.000 0.927 464 S CB 0.126 63.376 63.200 0.082 0.000 0.774 464 S HN 0.141 nan 8.310 nan 0.000 0.524 465 K N 4.046 124.325 120.400 -0.201 0.000 2.383 465 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 465 K C -2.547 173.911 176.600 -0.237 0.000 1.051 465 K CA -1.838 54.165 56.287 -0.474 0.000 0.974 465 K CB 0.463 32.419 32.500 -0.906 0.000 0.968 465 K HN 0.195 nan 8.250 nan 0.000 0.475 466 P HA 0.120 nan 4.420 nan 0.000 0.279 466 P C -0.725 176.500 177.300 -0.125 0.000 1.239 466 P CA -0.242 62.727 63.100 -0.219 0.000 0.789 466 P CB 1.309 32.748 31.700 -0.436 0.000 0.933 467 K N 1.053 121.402 120.400 -0.085 0.000 2.276 467 K HA 0.214 4.534 4.320 -0.000 0.000 0.198 467 K C 0.637 177.239 176.600 0.002 0.000 1.052 467 K CA 0.489 56.760 56.287 -0.026 0.000 0.984 467 K CB 0.145 32.634 32.500 -0.019 0.000 0.836 467 K HN 0.380 nan 8.250 nan 0.000 0.490 468 L N 1.175 122.383 121.223 -0.025 0.000 2.333 468 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 468 L C -0.312 176.536 176.870 -0.037 0.000 1.010 468 L CA -1.044 53.802 54.840 0.011 0.000 0.818 468 L CB 1.983 44.054 42.059 0.020 0.000 1.306 468 L HN -0.070 nan 8.230 nan 0.000 0.430 469 I N 1.492 122.084 120.570 0.037 0.000 2.371 469 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 469 I C 0.263 176.404 176.117 0.040 0.000 1.028 469 I CA 0.193 61.508 61.300 0.026 0.000 1.345 469 I CB 1.259 39.365 38.000 0.176 0.000 1.407 469 I HN 0.685 nan 8.210 nan 0.000 0.501 470 T N 0.799 115.341 114.554 -0.021 0.000 2.916 470 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 470 T C 0.539 175.246 174.700 0.012 0.000 1.064 470 T CA -0.860 61.247 62.100 0.011 0.000 1.011 470 T CB 1.706 70.563 68.868 -0.017 0.000 1.152 470 T HN 0.477 nan 8.240 nan 0.000 0.510 471 N N 0.705 119.440 118.700 0.057 0.000 2.104 471 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 471 N C 1.738 177.255 175.510 0.011 0.000 1.024 471 N CA 1.749 54.850 53.050 0.084 0.000 0.853 471 N CB -0.287 38.302 38.487 0.170 0.000 1.008 471 N HN 0.734 nan 8.380 nan 0.000 0.424 472 K N -0.264 120.138 120.400 0.004 0.000 2.063 472 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 472 K C 1.818 178.388 176.600 -0.051 0.000 1.048 472 K CA 1.063 57.343 56.287 -0.012 0.000 0.928 472 K CB -0.305 32.187 32.500 -0.013 0.000 0.713 472 K HN 0.209 nan 8.250 nan 0.000 0.442 473 L N 1.006 122.173 121.223 -0.094 0.000 2.265 473 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 473 L C 1.853 178.669 176.870 -0.090 0.000 1.117 473 L CA 1.465 56.221 54.840 -0.140 0.000 0.782 473 L CB -0.227 41.647 42.059 -0.308 0.000 0.914 473 L HN 0.271 nan 8.230 nan 0.000 0.441 474 M N -0.999 118.498 119.600 -0.171 0.000 2.319 474 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 474 M C 0.686 176.829 176.300 -0.262 0.000 1.068 474 M CA 0.579 55.686 55.300 -0.321 0.000 1.118 474 M CB -0.730 31.298 32.600 -0.952 0.000 1.395 474 M HN 0.201 nan 8.290 nan 0.000 0.435 475 E N 1.116 121.230 120.200 -0.144 0.000 2.586 475 E HA -0.215 4.135 4.350 -0.000 0.000 0.259 475 E C 0.104 176.713 176.600 0.015 0.000 1.107 475 E CA 0.874 57.244 56.400 -0.051 0.000 0.754 475 E CB -2.471 27.186 29.700 -0.072 0.000 1.335 475 E HN 0.818 nan 8.360 nan 0.000 0.411 476 H N -2.428 116.632 119.070 -0.016 0.000 2.748 476 H HA 0.544 5.100 4.556 -0.000 0.000 0.315 476 H C 0.724 176.000 175.328 -0.088 0.000 1.429 476 H CA -0.813 55.225 56.048 -0.016 0.000 1.444 476 H CB 0.862 30.642 29.762 0.030 0.000 1.827 476 H HN -0.117 nan 8.280 nan 0.000 0.754 477 N N -0.565 118.060 118.700 -0.125 0.000 2.270 477 N HA 0.071 4.811 4.740 -0.000 0.000 0.198 477 N C -0.835 174.488 175.510 -0.312 0.000 1.117 477 N CA -0.204 52.629 53.050 -0.363 0.000 0.845 477 N CB 0.044 38.031 38.487 -0.834 0.000 0.980 477 N HN 0.470 nan 8.380 nan 0.000 0.486 478 C N 0.496 119.455 119.300 -0.569 0.000 2.382 478 C HA 0.290 4.750 4.460 -0.000 0.000 0.363 478 C C 1.172 176.017 174.990 -0.240 0.000 1.213 478 C CA -0.560 58.154 59.018 -0.507 0.000 2.363 478 C CB 0.518 27.782 27.740 -0.793 0.000 2.397 478 C HN 0.594 nan 8.230 nan 0.000 0.573 479 D N 0.622 121.048 120.400 0.042 0.000 2.339 479 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 479 D C -0.238 176.315 176.300 0.422 0.000 1.050 479 D CA 0.313 54.455 54.000 0.238 0.000 0.856 479 D CB -0.257 40.733 40.800 0.315 0.000 0.922 479 D HN 0.721 nan 8.370 nan 0.000 0.518 480 Y N -2.243 118.187 120.300 0.216 0.000 2.609 480 Y HA 0.626 5.176 4.550 -0.000 0.000 0.336 480 Y C -1.438 174.601 175.900 0.232 0.000 1.129 480 Y CA -1.330 56.919 58.100 0.248 0.000 1.040 480 Y CB 1.365 39.982 38.460 0.262 0.000 1.310 480 Y HN -0.176 nan 8.280 nan 0.000 0.460 481 T N 3.445 118.089 114.554 0.150 0.000 2.861 481 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 481 T C -2.273 172.538 174.700 0.186 0.000 1.003 481 T CA -2.322 59.807 62.100 0.048 0.000 0.977 481 T CB 1.637 70.618 68.868 0.188 0.000 0.996 481 T HN 0.602 nan 8.240 nan 0.000 0.448 482 P HA 0.023 nan 4.420 nan 0.000 0.222 482 P C 0.734 177.971 177.300 -0.105 0.000 1.147 482 P CA 0.963 64.029 63.100 -0.055 0.000 0.790 482 P CB -0.091 31.414 31.700 -0.323 0.000 0.780 483 F N -0.439 119.641 119.950 0.217 0.000 2.645 483 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 483 F C 1.058 176.957 175.800 0.166 0.000 1.115 483 F CA -0.780 57.324 58.000 0.174 0.000 1.355 483 F CB -0.558 38.528 39.000 0.143 0.000 1.026 483 F HN -0.163 nan 8.300 nan 0.000 0.536 484 E N 0.984 121.352 120.200 0.281 0.000 2.652 484 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 484 E C 1.253 177.969 176.600 0.194 0.000 0.952 484 E CA 1.115 57.646 56.400 0.218 0.000 0.947 484 E CB 0.110 29.935 29.700 0.208 0.000 0.912 484 E HN 0.496 nan 8.360 nan 0.000 0.489 485 G N 3.488 112.382 108.800 0.158 0.000 2.217 485 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 485 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 485 G C 0.492 175.480 174.900 0.147 0.000 0.990 485 G CA 0.083 45.263 45.100 0.133 0.000 0.627 485 G HN 0.826 nan 8.290 nan 0.000 0.522 486 I N -0.760 119.926 120.570 0.194 0.000 2.662 486 I HA 0.694 4.864 4.170 -0.000 0.000 0.291 486 I C 0.386 176.627 176.117 0.208 0.000 1.046 486 I CA -0.848 60.584 61.300 0.219 0.000 1.361 486 I CB 0.719 38.886 38.000 0.278 0.000 1.429 486 I HN 0.103 nan 8.210 nan 0.000 0.558 487 E N 3.869 124.195 120.200 0.211 0.000 2.384 487 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 487 E C -0.930 175.806 176.600 0.226 0.000 1.012 487 E CA -0.094 56.408 56.400 0.170 0.000 0.901 487 E CB 1.456 31.229 29.700 0.122 0.000 0.967 487 E HN 0.491 nan 8.360 nan 0.000 0.435 488 I N 2.893 123.570 120.570 0.180 0.000 2.478 488 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 488 I C 0.304 176.526 176.117 0.175 0.000 1.042 488 I CA -0.149 61.292 61.300 0.236 0.000 1.067 488 I CB 1.250 39.462 38.000 0.353 0.000 1.233 488 I HN 0.371 nan 8.210 nan 0.000 0.431 489 K N 4.103 124.591 120.400 0.146 0.000 2.400 489 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 489 K C 0.245 176.954 176.600 0.182 0.000 1.033 489 K CA 0.212 56.569 56.287 0.117 0.000 1.021 489 K CB 0.132 32.660 32.500 0.048 0.000 0.808 489 K HN 0.512 nan 8.250 nan 0.000 0.505 490 N N -0.787 118.069 118.700 0.260 0.000 2.708 490 N HA 0.215 4.955 4.740 -0.000 0.000 0.257 490 N C -2.082 173.759 175.510 0.552 0.000 1.373 490 N CA -0.484 52.740 53.050 0.290 0.000 0.843 490 N CB 1.908 40.382 38.487 -0.021 0.000 1.503 490 N HN -0.023 nan 8.380 nan 0.000 0.504 491 W N 1.711 123.263 121.300 0.419 0.000 3.213 491 W HA 0.376 5.036 4.660 -0.000 0.000 0.318 491 W C -2.777 173.768 176.519 0.043 0.000 1.248 491 W CA -1.371 56.162 57.345 0.313 0.000 1.187 491 W CB 1.710 31.312 29.460 0.235 0.000 1.403 491 W HN 0.324 nan 8.180 nan 0.000 0.556 492 P HA -0.012 nan 4.420 nan 0.000 0.261 492 P C 0.468 177.666 177.300 -0.171 0.000 1.183 492 P CA 0.826 63.476 63.100 -0.751 0.000 0.761 492 P CB 0.482 31.738 31.700 -0.740 0.000 0.785 493 R N 2.841 123.045 120.500 -0.493 0.000 2.156 493 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 493 R C -0.241 175.717 176.300 -0.570 0.000 1.040 493 R CA 0.832 56.494 56.100 -0.730 0.000 1.013 493 R CB 0.259 29.819 30.300 -1.232 0.000 0.931 493 R HN 0.418 nan 8.270 nan 0.000 0.465 494 Y N -0.524 119.611 120.300 -0.274 0.000 2.421 494 Y HA 0.316 4.866 4.550 -0.000 0.000 0.339 494 Y C -0.915 174.908 175.900 -0.129 0.000 0.996 494 Y CA -0.832 57.175 58.100 -0.154 0.000 1.046 494 Y CB 2.608 40.976 38.460 -0.154 0.000 1.226 494 Y HN -0.201 nan 8.280 nan 0.000 0.445 495 T N 5.272 119.902 114.554 0.127 0.000 2.772 495 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 495 T C -0.353 174.391 174.700 0.072 0.000 0.994 495 T CA -0.425 61.697 62.100 0.036 0.000 0.951 495 T CB 0.176 69.039 68.868 -0.008 0.000 0.933 495 T HN 0.350 nan 8.240 nan 0.000 0.447 496 I N 3.414 124.001 120.570 0.029 0.000 2.321 496 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 496 I C -0.419 175.706 176.117 0.014 0.000 0.998 496 I CA -0.881 60.436 61.300 0.027 0.000 1.227 496 I CB 1.451 39.450 38.000 -0.002 0.000 1.368 496 I HN 0.267 nan 8.210 nan 0.000 0.466 497 V N 6.438 126.368 119.914 0.027 0.000 2.378 497 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 497 V C 0.287 176.390 176.094 0.015 0.000 1.016 497 V CA -1.047 61.266 62.300 0.021 0.000 0.840 497 V CB 1.206 33.053 31.823 0.039 0.000 0.994 497 V HN 0.750 nan 8.190 nan 0.000 0.431 498 K N 3.929 124.331 120.400 0.003 0.000 3.156 498 K HA -0.263 4.057 4.320 -0.000 0.000 0.266 498 K C 1.158 177.759 176.600 0.001 0.000 0.966 498 K CA 0.694 56.979 56.287 -0.002 0.000 0.719 498 K CB -1.361 31.137 32.500 -0.003 0.000 1.333 498 K HN 1.551 nan 8.250 nan 0.000 0.468 499 G N -0.480 108.320 108.800 -0.001 0.000 2.176 499 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 499 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 499 G C -0.149 174.755 174.900 0.007 0.000 0.979 499 G CA 0.694 45.794 45.100 -0.001 0.000 0.641 499 G HN 0.317 nan 8.290 nan 0.000 0.530 500 K N 0.148 120.558 120.400 0.017 0.000 2.270 500 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 500 K C 0.083 176.712 176.600 0.049 0.000 0.936 500 K CA -1.008 55.297 56.287 0.029 0.000 0.809 500 K CB 2.094 34.612 32.500 0.030 0.000 1.131 500 K HN 0.187 nan 8.250 nan 0.000 0.427 501 I N 3.071 123.679 120.570 0.063 0.000 2.494 501 I HA -0.081 4.089 4.170 -0.000 0.000 0.289 501 I C 1.113 177.293 176.117 0.105 0.000 1.106 501 I CA -0.032 61.330 61.300 0.103 0.000 1.369 501 I CB 0.408 38.493 38.000 0.142 0.000 1.410 501 I HN 0.405 nan 8.210 nan 0.000 0.523 502 V N 6.441 126.432 119.914 0.128 0.000 3.431 502 V HA 0.032 4.152 4.120 -0.000 0.000 0.253 502 V C -0.155 176.072 176.094 0.221 0.000 1.184 502 V CA 0.244 62.645 62.300 0.168 0.000 1.104 502 V CB -0.361 31.571 31.823 0.181 0.000 0.799 502 V HN 0.623 nan 8.190 nan 0.000 0.462 503 Y N 1.306 121.619 120.300 0.022 0.000 2.386 503 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 503 Y C -0.485 175.366 175.900 -0.081 0.000 1.002 503 Y CA -1.340 56.746 58.100 -0.024 0.000 1.068 503 Y CB 1.451 39.883 38.460 -0.047 0.000 1.203 503 Y HN -0.025 nan 8.280 nan 0.000 0.443 504 K N 5.241 125.301 120.400 -0.566 0.000 2.637 504 K HA 0.289 4.609 4.320 -0.000 0.000 0.248 504 K C -0.844 175.342 176.600 -0.690 0.000 0.971 504 K CA -0.386 55.522 56.287 -0.632 0.000 0.858 504 K CB 0.994 33.262 32.500 -0.386 0.000 1.170 504 K HN 0.871 nan 8.250 nan 0.000 0.443 505 E N 2.471 122.269 120.200 -0.671 0.000 2.269 505 E HA -0.273 4.077 4.350 -0.000 0.000 0.223 505 E C 0.500 176.915 176.600 -0.308 0.000 1.244 505 E CA 1.067 57.257 56.400 -0.350 0.000 0.713 505 E CB -1.273 28.284 29.700 -0.239 0.000 1.178 505 E HN 1.149 nan 8.360 nan 0.000 0.370 506 G N -0.626 107.873 108.800 -0.502 0.000 2.175 506 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 506 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 506 G C -0.107 174.626 174.900 -0.279 0.000 0.982 506 G CA 0.312 45.251 45.100 -0.269 0.000 0.641 506 G HN 0.237 nan 8.290 nan 0.000 0.527 507 E N 0.468 120.388 120.200 -0.467 0.000 2.171 507 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 507 E C 0.203 176.708 176.600 -0.159 0.000 0.916 507 E CA -0.834 55.435 56.400 -0.218 0.000 0.774 507 E CB 1.492 31.101 29.700 -0.152 0.000 1.128 507 E HN 0.188 nan 8.360 nan 0.000 0.403 508 I N 3.669 124.280 120.570 0.068 0.000 2.416 508 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 508 I C 0.416 176.613 176.117 0.133 0.000 1.051 508 I CA -0.283 61.116 61.300 0.165 0.000 1.375 508 I CB 0.250 38.322 38.000 0.121 0.000 1.407 508 I HN 0.336 nan 8.210 nan 0.000 0.516 509 L N 7.387 128.704 121.223 0.156 0.000 2.353 509 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 509 L C 1.532 178.504 176.870 0.169 0.000 1.085 509 L CA -0.339 54.576 54.840 0.125 0.000 0.938 509 L CB 0.368 42.474 42.059 0.079 0.000 1.312 509 L HN 0.626 nan 8.230 nan 0.000 0.429 510 K N 1.868 122.384 120.400 0.193 0.000 2.152 510 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 510 K C 1.372 177.981 176.600 0.015 0.000 1.048 510 K CA 1.519 57.902 56.287 0.159 0.000 0.933 510 K CB 0.278 32.881 32.500 0.171 0.000 0.721 510 K HN 0.580 nan 8.250 nan 0.000 0.447 511 E N 0.057 120.276 120.200 0.031 0.000 2.333 511 E HA -0.135 4.214 4.350 -0.000 0.000 0.198 511 E C 0.949 177.549 176.600 -0.000 0.000 1.007 511 E CA 0.630 57.034 56.400 0.007 0.000 0.845 511 E CB 0.054 29.765 29.700 0.018 0.000 0.766 511 E HN 0.338 nan 8.360 nan 0.000 0.507 512 N N 0.128 118.839 118.700 0.018 0.000 2.280 512 N HA 0.081 4.821 4.740 -0.000 0.000 0.192 512 N C -0.428 175.082 175.510 -0.000 0.000 1.109 512 N CA 0.085 53.147 53.050 0.021 0.000 0.855 512 N CB 0.717 39.234 38.487 0.050 0.000 0.974 512 N HN -0.016 nan 8.380 nan 0.000 0.482 513 A N 0.923 123.702 122.820 -0.069 0.000 2.444 513 A HA 0.168 4.488 4.320 -0.000 0.000 0.273 513 A C 0.095 177.601 177.584 -0.130 0.000 1.136 513 A CA 0.215 52.144 52.037 -0.180 0.000 0.799 513 A CB -0.023 18.612 19.000 -0.608 0.000 1.081 513 A HN 0.053 nan 8.150 nan 0.000 0.509 514 D N 1.993 122.354 120.400 -0.064 0.000 2.865 514 D HA 0.260 4.900 4.640 -0.000 0.000 0.347 514 D C 0.656 176.954 176.300 -0.003 0.000 1.498 514 D CA 0.465 54.445 54.000 -0.034 0.000 0.787 514 D CB -0.119 40.671 40.800 -0.017 0.000 1.190 514 D HN 0.674 nan 8.370 nan 0.000 0.445 515 G N 0.873 109.676 108.800 0.005 0.000 2.544 515 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 515 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 515 G C -0.166 174.792 174.900 0.097 0.000 1.247 515 G CA -0.097 45.038 45.100 0.058 0.000 0.840 515 G HN 0.158 nan 8.290 nan 0.000 0.578 516 K N -0.375 120.091 120.400 0.109 0.000 2.508 516 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 516 K C -1.311 175.313 176.600 0.039 0.000 0.949 516 K CA -0.932 55.423 56.287 0.114 0.000 0.834 516 K CB 2.285 34.808 32.500 0.038 0.000 1.365 516 K HN 0.520 nan 8.250 nan 0.000 0.437 517 Y N 1.780 122.003 120.300 -0.129 0.000 2.712 517 Y HA 0.107 4.657 4.550 -0.000 0.000 0.333 517 Y C -0.781 174.916 175.900 -0.338 0.000 1.225 517 Y CA 0.073 57.834 58.100 -0.564 0.000 1.499 517 Y CB 0.355 38.591 38.460 -0.373 0.000 1.288 517 Y HN 0.364 nan 8.280 nan 0.000 0.575 518 L N 7.524 127.947 121.223 -1.334 0.000 2.295 518 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 518 L C -0.711 175.553 176.870 -1.010 0.000 1.018 518 L CA -0.458 53.862 54.840 -0.866 0.000 0.841 518 L CB 0.700 42.434 42.059 -0.541 0.000 1.218 518 L HN 0.567 nan 8.230 nan 0.000 0.424 519 K N 5.000 125.037 120.400 -0.605 0.000 2.379 519 K HA 0.291 4.611 4.320 -0.000 0.000 0.284 519 K C -0.243 176.221 176.600 -0.227 0.000 1.044 519 K CA -0.060 56.032 56.287 -0.325 0.000 0.974 519 K CB 0.692 33.090 32.500 -0.169 0.000 0.962 519 K HN 0.524 nan 8.250 nan 0.000 0.474 520 R N 0.781 121.192 120.500 -0.149 0.000 2.758 520 R HA 0.404 4.744 4.340 -0.000 0.000 0.265 520 R C 0.439 176.788 176.300 0.082 0.000 1.016 520 R CA -0.786 55.281 56.100 -0.055 0.000 1.040 520 R CB 1.426 31.692 30.300 -0.057 0.000 1.152 520 R HN 0.698 nan 8.270 nan 0.000 0.503 521 G N 0.508 109.375 108.800 0.111 0.000 2.613 521 G HA2 0.271 4.231 3.960 -0.000 0.000 0.303 521 G HA3 0.271 4.231 3.960 -0.000 0.000 0.303 521 G C -0.784 174.185 174.900 0.115 0.000 1.312 521 G CA -0.605 44.622 45.100 0.211 0.000 1.036 521 G HN 0.197 nan 8.290 nan 0.000 0.513 522 K N 0.605 121.022 120.400 0.029 0.000 2.322 522 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 522 K C 0.356 176.948 176.600 -0.012 0.000 1.042 522 K CA -0.145 56.084 56.287 -0.096 0.000 0.958 522 K CB 1.448 33.863 32.500 -0.141 0.000 0.984 522 K HN 0.347 nan 8.250 nan 0.000 0.473 523 S N 2.407 118.066 115.700 -0.068 0.000 2.549 523 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 523 S C 1.241 175.781 174.600 -0.100 0.000 1.321 523 S CA -0.619 57.507 58.200 -0.123 0.000 1.054 523 S CB 0.050 63.088 63.200 -0.270 0.000 0.899 523 S HN 0.450 nan 8.310 nan 0.000 0.497 524 F N 3.846 123.766 119.950 -0.050 0.000 2.407 524 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 524 F C 1.706 177.474 175.800 -0.055 0.000 1.097 524 F CA 0.617 58.594 58.000 -0.038 0.000 1.422 524 F CB -0.523 38.464 39.000 -0.022 0.000 1.067 524 F HN 0.499 nan 8.300 nan 0.000 0.539 525 M N -0.301 118.797 119.600 -0.837 0.000 2.476 525 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 525 M C 0.713 176.892 176.300 -0.202 0.000 1.079 525 M CA 0.704 55.648 55.300 -0.595 0.000 1.104 525 M CB -0.361 31.661 32.600 -0.963 0.000 1.409 525 M HN 0.326 nan 8.290 nan 0.000 0.467 526 C N 0.559 119.764 119.300 -0.159 0.000 2.881 526 C HA 0.169 4.629 4.460 -0.000 0.000 0.290 526 C C 1.280 176.269 174.990 -0.001 0.000 1.362 526 C CA -0.706 58.294 59.018 -0.030 0.000 1.757 526 C CB -1.569 26.142 27.740 -0.049 0.000 2.265 526 C HN 0.456 nan 8.230 nan 0.000 0.600 527 T N 0.880 115.437 114.554 0.006 0.000 2.919 527 T HA 0.283 4.633 4.350 -0.000 0.000 0.302 527 T C -2.300 172.405 174.700 0.008 0.000 1.031 527 T CA -0.858 61.254 62.100 0.021 0.000 1.127 527 T CB 0.585 69.477 68.868 0.040 0.000 0.952 527 T HN 0.176 nan 8.240 nan 0.000 0.540 528 P HA 0.204 nan 4.420 nan 0.000 0.272 528 P C 0.618 177.876 177.300 -0.070 0.000 1.223 528 P CA -0.613 62.456 63.100 -0.052 0.000 0.784 528 P CB 0.835 32.504 31.700 -0.052 0.000 0.923 529 K N 1.301 121.624 120.400 -0.128 0.000 2.283 529 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 529 K C 0.209 176.728 176.600 -0.136 0.000 1.048 529 K CA 0.466 56.678 56.287 -0.125 0.000 0.948 529 K CB -0.589 31.818 32.500 -0.156 0.000 0.742 529 K HN 0.496 nan 8.250 nan 0.000 0.458 530 N N 1.358 119.939 118.700 -0.198 0.000 2.754 530 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 530 N C -0.912 174.481 175.510 -0.196 0.000 1.093 530 N CA 0.826 53.797 53.050 -0.132 0.000 0.699 530 N CB -1.072 37.429 38.487 0.025 0.000 1.016 530 N HN 0.384 nan 8.380 nan 0.000 0.552 531 E N -0.699 119.210 120.200 -0.485 0.000 2.234 531 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 531 E C -0.891 175.369 176.600 -0.566 0.000 0.877 531 E CA -0.531 55.669 56.400 -0.334 0.000 0.758 531 E CB 1.238 30.836 29.700 -0.170 0.000 1.170 531 E HN 0.157 nan 8.360 nan 0.000 0.415 532 W N 2.060 123.367 121.300 0.012 0.000 2.864 532 W HA 0.321 4.981 4.660 -0.000 0.000 0.343 532 W C 0.671 177.221 176.519 0.052 0.000 1.109 532 W CA -0.707 56.664 57.345 0.043 0.000 1.192 532 W CB 0.975 30.457 29.460 0.037 0.000 1.426 532 W HN 0.278 nan 8.180 nan 0.000 0.529 533 V N 0.620 120.732 119.914 0.329 0.000 2.488 533 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 533 V C 0.936 177.148 176.094 0.196 0.000 1.046 533 V CA 2.028 64.451 62.300 0.205 0.000 1.053 533 V CB -0.824 31.102 31.823 0.172 0.000 0.679 533 V HN 0.705 nan 8.190 nan 0.000 0.458 534 T N -2.170 112.536 114.554 0.254 0.000 2.773 534 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 534 T C 0.815 175.609 174.700 0.156 0.000 1.011 534 T CA 0.032 62.241 62.100 0.182 0.000 1.014 534 T CB 1.825 70.795 68.868 0.170 0.000 1.293 534 T HN 0.403 nan 8.240 nan 0.000 0.554 535 E N -0.892 119.366 120.200 0.096 0.000 2.427 535 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 535 E C 0.154 176.723 176.600 -0.052 0.000 1.028 535 E CA -0.490 55.920 56.400 0.017 0.000 0.864 535 E CB -0.110 29.598 29.700 0.014 0.000 0.813 535 E HN 0.620 nan 8.360 nan 0.000 0.514 536 W N 2.563 123.766 121.300 -0.161 0.000 2.210 536 W HA 0.115 4.775 4.660 -0.000 0.000 0.330 536 W C -0.275 175.917 176.519 -0.545 0.000 1.334 536 W CA -0.174 57.023 57.345 -0.246 0.000 1.227 536 W CB 0.601 29.971 29.460 -0.150 0.000 1.178 536 W HN -0.170 nan 8.180 nan 0.000 0.560 537 R N 5.906 125.408 120.500 -1.663 0.000 2.686 537 R HA 0.376 4.716 4.340 -0.000 0.000 0.283 537 R C -2.493 172.591 176.300 -2.027 0.000 0.978 537 R CA -2.456 52.461 56.100 -1.972 0.000 0.897 537 R CB 0.883 30.501 30.300 -1.138 0.000 1.192 537 R HN 0.311 nan 8.270 nan 0.000 0.457 538 P HA -0.005 nan 4.420 nan 0.000 0.266 538 P C 0.412 177.382 177.300 -0.550 0.000 1.193 538 P CA 0.142 62.788 63.100 -0.756 0.000 0.770 538 P CB 0.666 31.857 31.700 -0.848 0.000 0.836 539 K N 2.062 122.400 120.400 -0.104 0.000 2.103 539 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 539 K C 1.796 178.355 176.600 -0.069 0.000 1.048 539 K CA 1.987 58.247 56.287 -0.045 0.000 0.930 539 K CB -0.671 31.899 32.500 0.117 0.000 0.716 539 K HN 0.647 nan 8.250 nan 0.000 0.444 540 Y N 1.135 121.416 120.300 -0.031 0.000 2.583 540 Y HA 0.178 4.728 4.550 -0.000 0.000 0.293 540 Y C 0.895 176.750 175.900 -0.077 0.000 1.157 540 Y CA -0.460 57.615 58.100 -0.042 0.000 1.315 540 Y CB -0.329 38.113 38.460 -0.030 0.000 1.021 540 Y HN -0.066 nan 8.280 nan 0.000 0.536 541 E N 0.000 119.833 120.200 -0.611 0.000 2.725 541 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 541 E CA 0.000 56.092 56.400 -0.514 0.000 0.976 541 E CB 0.000 29.283 29.700 -0.695 0.000 0.812 541 E HN 0.000 nan 8.360 nan 0.000 0.440