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 3cmc_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.568 177.584 -0.027 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 1 V N 2.610 122.503 119.914 -0.034 0.000 2.555 1 V HA 0.508 4.625 4.120 -0.004 0.000 0.286 1 V C -0.505 175.564 176.094 -0.041 0.000 1.044 1 V CA -0.110 62.169 62.300 -0.036 0.000 1.026 1 V CB 0.743 32.541 31.823 -0.042 0.000 0.981 1 V HN 0.465 nan 8.190 nan 0.000 0.480 2 K N 5.197 125.576 120.400 -0.034 0.000 2.297 2 K HA 0.497 4.815 4.320 -0.004 0.000 0.286 2 K C -0.695 175.866 176.600 -0.065 0.000 1.053 2 K CA 0.072 56.340 56.287 -0.032 0.000 0.940 2 K CB 1.351 33.846 32.500 -0.008 0.000 1.019 2 K HN 0.528 nan 8.250 nan 0.000 0.475 3 V N 1.696 121.567 119.914 -0.072 0.000 2.628 3 V HA 0.719 4.836 4.120 -0.004 0.000 0.306 3 V C 0.348 176.357 176.094 -0.141 0.000 1.045 3 V CA -0.990 61.235 62.300 -0.125 0.000 0.905 3 V CB 2.169 33.934 31.823 -0.097 0.000 0.997 3 V HN 0.814 nan 8.190 nan 0.000 0.436 4 G N 3.245 111.844 108.800 -0.335 0.000 2.461 4 G HA2 0.753 4.711 3.960 -0.004 0.000 0.323 4 G HA3 0.753 4.711 3.960 -0.004 0.000 0.323 4 G C -1.152 173.543 174.900 -0.340 0.000 1.229 4 G CA -0.548 44.293 45.100 -0.432 0.000 0.941 4 G HN 0.591 nan 8.290 nan 0.000 0.477 5 I N 1.775 122.326 120.570 -0.032 0.000 2.355 5 I HA 0.196 4.363 4.170 -0.004 0.000 0.288 5 I C -0.560 175.682 176.117 0.208 0.000 0.999 5 I CA -0.828 60.523 61.300 0.084 0.000 1.163 5 I CB 1.933 40.082 38.000 0.248 0.000 1.316 5 I HN 0.298 nan 8.210 nan 0.000 0.454 6 N N 5.008 123.820 118.700 0.186 0.000 2.485 6 N HA 0.557 5.295 4.740 -0.004 0.000 0.243 6 N C -0.161 175.523 175.510 0.290 0.000 0.987 6 N CA 0.158 53.406 53.050 0.331 0.000 0.940 6 N CB 1.102 39.834 38.487 0.409 0.000 1.122 6 N HN 0.833 nan 8.380 nan 0.000 0.509 7 G N 3.084 112.056 108.800 0.286 0.000 2.780 7 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.364 7 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.364 7 G C -0.741 174.327 174.900 0.281 0.000 1.045 7 G CA -0.807 44.435 45.100 0.237 0.000 1.202 7 G HN 0.481 nan 8.290 nan 0.000 0.534 8 F N 3.375 123.377 119.950 0.087 0.000 2.660 8 F HA 0.540 5.063 4.527 -0.006 0.000 0.342 8 F C 1.086 176.918 175.800 0.054 0.000 1.195 8 F CA -0.135 57.902 58.000 0.061 0.000 1.300 8 F CB -0.103 38.915 39.000 0.030 0.000 1.616 8 F HN 0.560 nan 8.300 nan 0.000 0.592 9 G N 1.519 110.324 108.800 0.010 0.000 3.019 9 G HA2 0.171 4.129 3.960 -0.004 0.000 0.152 9 G HA3 0.171 4.129 3.960 -0.004 0.000 0.152 9 G C 1.019 175.877 174.900 -0.069 0.000 1.320 9 G CA -0.396 44.688 45.100 -0.026 0.000 1.013 9 G HN 0.108 nan 8.290 nan 0.000 0.593 10 R N -0.511 119.988 120.500 -0.002 0.000 2.083 10 R HA -0.030 4.308 4.340 -0.004 0.000 0.237 10 R C 2.338 178.656 176.300 0.030 0.000 1.137 10 R CA 0.903 57.016 56.100 0.022 0.000 0.951 10 R CB -0.934 29.402 30.300 0.061 0.000 0.851 10 R HN 0.373 nan 8.270 nan 0.000 0.434 11 I N -0.193 120.410 120.570 0.054 0.000 2.333 11 I HA -0.037 4.131 4.170 -0.004 0.000 0.246 11 I C 2.392 178.554 176.117 0.074 0.000 1.106 11 I CA 1.260 62.617 61.300 0.096 0.000 1.411 11 I CB -1.762 36.323 38.000 0.142 0.000 1.082 11 I HN 0.188 nan 8.210 nan 0.000 0.420 12 G N 1.223 110.059 108.800 0.059 0.000 2.446 12 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 12 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 12 G C 1.867 176.747 174.900 -0.033 0.000 1.168 12 G CA 0.417 45.578 45.100 0.102 0.000 0.771 12 G HN 0.313 nan 8.290 nan 0.000 0.551 13 R N -0.113 120.164 120.500 -0.371 0.000 2.115 13 R HA -0.020 4.317 4.340 -0.004 0.000 0.230 13 R C 2.373 178.620 176.300 -0.087 0.000 1.111 13 R CA 1.201 56.992 56.100 -0.515 0.000 0.976 13 R CB -0.440 29.459 30.300 -0.668 0.000 0.870 13 R HN 0.450 nan 8.270 nan 0.000 0.445 14 N N 0.175 118.845 118.700 -0.050 0.000 2.142 14 N HA -0.119 4.618 4.740 -0.004 0.000 0.186 14 N C 1.714 177.211 175.510 -0.022 0.000 1.023 14 N CA 0.648 53.679 53.050 -0.031 0.000 0.852 14 N CB 0.201 38.679 38.487 -0.016 0.000 0.998 14 N HN -0.080 nan 8.380 nan 0.000 0.424 15 V N 0.492 120.417 119.914 0.018 0.000 2.287 15 V HA -0.238 3.879 4.120 -0.004 0.000 0.248 15 V C 1.838 177.943 176.094 0.017 0.000 1.053 15 V CA 1.721 64.017 62.300 -0.007 0.000 1.027 15 V CB -0.759 31.095 31.823 0.052 0.000 0.646 15 V HN 0.368 nan 8.190 nan 0.000 0.447 16 F N 1.023 120.982 119.950 0.015 0.000 2.095 16 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 16 F C 2.617 178.417 175.800 0.000 0.000 1.104 16 F CA 1.899 59.946 58.000 0.078 0.000 1.232 16 F CB -0.233 38.927 39.000 0.267 0.000 0.987 16 F HN -0.023 nan 8.300 nan 0.000 0.475 17 R N 0.052 120.609 120.500 0.095 0.000 2.081 17 R HA -0.126 4.212 4.340 -0.004 0.000 0.235 17 R C 2.445 178.650 176.300 -0.159 0.000 1.131 17 R CA 1.197 57.288 56.100 -0.015 0.000 0.960 17 R CB -0.911 29.409 30.300 0.033 0.000 0.856 17 R HN 0.408 nan 8.270 nan 0.000 0.436 18 A N 1.235 123.896 122.820 -0.264 0.000 1.933 18 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 18 A C 2.340 179.730 177.584 -0.322 0.000 1.175 18 A CA 1.615 53.353 52.037 -0.498 0.000 0.628 18 A CB -0.486 17.938 19.000 -0.961 0.000 0.814 18 A HN 0.393 nan 8.150 nan 0.000 0.444 19 A N -0.329 122.319 122.820 -0.287 0.000 1.969 19 A HA 0.024 4.342 4.320 -0.004 0.000 0.218 19 A C 2.056 179.479 177.584 -0.268 0.000 1.169 19 A CA 1.240 53.123 52.037 -0.258 0.000 0.635 19 A CB -0.546 18.298 19.000 -0.260 0.000 0.810 19 A HN 0.474 nan 8.150 nan 0.000 0.445 20 L N -0.877 120.150 121.223 -0.326 0.000 2.187 20 L HA -0.189 4.149 4.340 -0.004 0.000 0.213 20 L C 2.209 178.992 176.870 -0.144 0.000 1.100 20 L CA 1.464 56.147 54.840 -0.261 0.000 0.765 20 L CB -0.285 41.633 42.059 -0.235 0.000 0.904 20 L HN 0.382 nan 8.230 nan 0.000 0.437 21 K N -0.942 119.386 120.400 -0.120 0.000 2.400 21 K HA 0.014 4.332 4.320 -0.004 0.000 0.194 21 K C 0.675 177.239 176.600 -0.060 0.000 1.033 21 K CA -0.063 56.185 56.287 -0.065 0.000 1.021 21 K CB 0.071 32.555 32.500 -0.027 0.000 0.808 21 K HN 0.132 nan 8.250 nan 0.000 0.505 22 N N 1.662 120.310 118.700 -0.087 0.000 2.425 22 N HA 0.088 4.825 4.740 -0.004 0.000 0.268 22 N C -2.033 173.437 175.510 -0.066 0.000 0.991 22 N CA -1.690 51.318 53.050 -0.069 0.000 0.931 22 N CB 1.562 40.000 38.487 -0.082 0.000 1.130 22 N HN -0.122 nan 8.380 nan 0.000 0.493 23 P HA 0.073 nan 4.420 nan 0.000 0.231 23 P C 0.022 177.298 177.300 -0.040 0.000 1.168 23 P CA 0.634 63.709 63.100 -0.041 0.000 0.779 23 P CB 0.613 32.295 31.700 -0.029 0.000 0.844 24 D N 0.379 120.755 120.400 -0.040 0.000 2.355 24 D HA 0.074 4.712 4.640 -0.004 0.000 0.218 24 D C 1.164 177.436 176.300 -0.046 0.000 1.004 24 D CA 0.434 54.412 54.000 -0.037 0.000 0.880 24 D CB 0.542 41.323 40.800 -0.031 0.000 0.911 24 D HN 0.369 nan 8.370 nan 0.000 0.528 25 I N -1.818 118.717 120.570 -0.058 0.000 2.828 25 I HA 0.500 4.667 4.170 -0.004 0.000 0.302 25 I C -1.536 174.536 176.117 -0.074 0.000 1.101 25 I CA -0.936 60.324 61.300 -0.067 0.000 1.031 25 I CB 3.312 41.265 38.000 -0.078 0.000 1.231 25 I HN -0.355 nan 8.210 nan 0.000 0.427 26 E N 4.895 125.056 120.200 -0.065 0.000 2.265 26 E HA 0.428 4.776 4.350 -0.004 0.000 0.262 26 E C -1.855 174.719 176.600 -0.043 0.000 0.889 26 E CA -0.710 55.655 56.400 -0.059 0.000 0.789 26 E CB 2.270 31.949 29.700 -0.034 0.000 1.221 26 E HN 0.611 nan 8.360 nan 0.000 0.414 27 V N 5.622 125.507 119.914 -0.048 0.000 2.427 27 V HA 0.058 4.175 4.120 -0.004 0.000 0.268 27 V C 1.140 177.286 176.094 0.087 0.000 1.046 27 V CA 0.073 62.392 62.300 0.031 0.000 0.970 27 V CB 0.957 32.847 31.823 0.113 0.000 1.001 27 V HN 0.713 nan 8.190 nan 0.000 0.476 28 V N 2.050 122.010 119.914 0.077 0.000 3.661 28 V HA 0.766 4.884 4.120 -0.004 0.000 0.271 28 V C 0.569 176.726 176.094 0.106 0.000 1.315 28 V CA 0.674 63.026 62.300 0.086 0.000 1.072 28 V CB 0.152 32.015 31.823 0.067 0.000 0.830 28 V HN 0.871 nan 8.190 nan 0.000 0.443 29 A N 0.361 123.260 122.820 0.132 0.000 2.604 29 A HA 0.855 5.173 4.320 -0.004 0.000 0.295 29 A C -0.933 176.730 177.584 0.132 0.000 1.067 29 A CA 0.030 52.157 52.037 0.150 0.000 0.683 29 A CB 2.055 21.237 19.000 0.304 0.000 1.281 29 A HN 1.439 nan 8.150 nan 0.000 0.407 30 V N -0.680 119.242 119.914 0.014 0.000 3.007 30 V HA 0.927 5.044 4.120 -0.004 0.000 0.311 30 V C -0.922 175.184 176.094 0.019 0.000 1.120 30 V CA -0.858 61.403 62.300 -0.065 0.000 0.980 30 V CB 1.908 33.341 31.823 -0.652 0.000 1.033 30 V HN 1.106 nan 8.190 nan 0.000 0.429 31 N N 1.611 120.392 118.700 0.135 0.000 2.238 31 N HA 0.671 5.408 4.740 -0.004 0.000 0.302 31 N C -1.085 174.516 175.510 0.151 0.000 1.072 31 N CA -0.310 52.812 53.050 0.120 0.000 0.792 31 N CB 2.568 41.158 38.487 0.173 0.000 1.425 31 N HN 1.100 nan 8.380 nan 0.000 0.478 32 D N 1.322 121.790 120.400 0.115 0.000 3.557 32 D HA 0.310 4.948 4.640 -0.004 0.000 0.331 32 D C -0.789 175.570 176.300 0.098 0.000 1.442 32 D CA -0.243 53.839 54.000 0.137 0.000 0.971 32 D CB 0.591 41.488 40.800 0.162 0.000 1.423 32 D HN 0.424 nan 8.370 nan 0.000 0.604 33 L N 1.043 122.319 121.223 0.088 0.000 3.218 33 L HA 0.303 4.641 4.340 -0.004 0.000 0.279 33 L C 0.357 177.258 176.870 0.053 0.000 1.287 33 L CA 0.066 54.946 54.840 0.065 0.000 1.024 33 L CB 1.213 43.309 42.059 0.061 0.000 1.409 33 L HN 0.189 nan 8.230 nan 0.000 0.580 37 A N 0.488 123.315 122.820 0.012 0.000 1.940 37 A HA -0.219 4.099 4.320 -0.004 0.000 0.219 37 A C 1.673 179.279 177.584 0.036 0.000 1.176 37 A CA 1.927 53.968 52.037 0.007 0.000 0.631 37 A CB -0.922 18.074 19.000 -0.006 0.000 0.814 37 A HN 0.557 nan 8.150 nan 0.000 0.446 38 N N -0.207 118.517 118.700 0.040 0.000 2.069 38 N HA -0.115 4.623 4.740 -0.004 0.000 0.191 38 N C 1.774 177.341 175.510 0.095 0.000 1.031 38 N CA 2.045 55.130 53.050 0.058 0.000 0.852 38 N CB -0.816 37.693 38.487 0.036 0.000 1.018 38 N HN 0.523 nan 8.380 nan 0.000 0.423 39 T N 1.824 116.429 114.554 0.084 0.000 2.737 39 T HA 0.018 4.365 4.350 -0.004 0.000 0.265 39 T C 2.110 176.908 174.700 0.163 0.000 1.038 39 T CA 0.604 62.775 62.100 0.118 0.000 1.144 39 T CB -0.232 68.686 68.868 0.083 0.000 0.866 39 T HN 0.140 nan 8.240 nan 0.000 0.434 40 L N 0.775 122.082 121.223 0.140 0.000 2.046 40 L HA -0.084 4.253 4.340 -0.004 0.000 0.208 40 L C 3.092 180.069 176.870 0.178 0.000 1.077 40 L CA 1.223 56.180 54.840 0.194 0.000 0.747 40 L CB -0.767 41.388 42.059 0.161 0.000 0.896 40 L HN 0.259 nan 8.230 nan 0.000 0.432 41 A N -0.445 122.448 122.820 0.121 0.000 1.902 41 A HA -0.298 4.019 4.320 -0.004 0.000 0.217 41 A C 2.114 179.769 177.584 0.118 0.000 1.181 41 A CA 2.001 54.094 52.037 0.093 0.000 0.623 41 A CB -0.811 18.234 19.000 0.074 0.000 0.818 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 H N -0.151 118.976 119.070 0.094 0.000 2.357 42 H HA 0.027 4.584 4.556 0.001 0.000 0.301 42 H C 1.735 177.161 175.328 0.163 0.000 1.082 42 H CA 1.874 58.017 56.048 0.159 0.000 1.342 42 H CB -0.256 29.596 29.762 0.150 0.000 1.389 42 H HN 0.358 nan 8.280 nan 0.000 0.511 43 L N -0.538 120.759 121.223 0.125 0.000 2.083 43 L HA -0.140 4.198 4.340 -0.004 0.000 0.209 43 L C 2.358 179.206 176.870 -0.038 0.000 1.083 43 L CA 0.887 55.752 54.840 0.041 0.000 0.752 43 L CB -0.363 41.742 42.059 0.077 0.000 0.899 43 L HN 0.306 nan 8.230 nan 0.000 0.433 44 L N -0.297 120.911 121.223 -0.026 0.000 2.109 44 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 44 L C 2.451 179.254 176.870 -0.112 0.000 1.086 44 L CA 1.703 56.501 54.840 -0.069 0.000 0.760 44 L CB -0.415 41.644 42.059 -0.001 0.000 0.910 44 L HN 0.071 nan 8.230 nan 0.000 0.437 45 K N -1.282 119.001 120.400 -0.195 0.000 2.025 45 K HA -0.083 4.235 4.320 -0.004 0.000 0.207 45 K C -0.302 175.965 176.600 -0.555 0.000 1.049 45 K CA 1.143 57.168 56.287 -0.438 0.000 0.933 45 K CB -0.109 31.980 32.500 -0.685 0.000 0.714 45 K HN 0.173 nan 8.250 nan 0.000 0.438 46 Y N 0.716 120.912 120.300 -0.173 0.000 2.345 46 Y HA 0.239 4.787 4.550 -0.003 0.000 0.331 46 Y C -0.497 175.338 175.900 -0.109 0.000 0.959 46 Y CA -1.204 56.803 58.100 -0.154 0.000 1.204 46 Y CB 1.198 39.508 38.460 -0.250 0.000 1.135 46 Y HN -0.068 nan 8.280 nan 0.000 0.477 47 D N 1.360 121.803 120.400 0.072 0.000 2.391 47 D HA 0.204 4.842 4.640 -0.004 0.000 0.245 47 D C 0.210 176.532 176.300 0.036 0.000 1.069 47 D CA -0.139 53.892 54.000 0.051 0.000 0.831 47 D CB 2.001 42.844 40.800 0.072 0.000 1.204 47 D HN 0.531 nan 8.370 nan 0.000 0.503 48 S N 1.798 117.508 115.700 0.017 0.000 2.419 48 S HA -0.077 4.390 4.470 -0.004 0.000 0.233 48 S C 1.779 176.341 174.600 -0.063 0.000 1.016 48 S CA 0.496 58.693 58.200 -0.005 0.000 0.974 48 S CB 0.371 63.578 63.200 0.010 0.000 0.786 48 S HN 0.455 nan 8.310 nan 0.000 0.492 49 V N 0.341 120.174 119.914 -0.136 0.000 2.581 49 V HA 0.056 4.173 4.120 -0.004 0.000 0.240 49 V C 1.555 177.392 176.094 -0.429 0.000 1.054 49 V CA 0.838 62.931 62.300 -0.345 0.000 1.076 49 V CB -0.376 31.124 31.823 -0.538 0.000 0.748 49 V HN 0.482 nan 8.190 nan 0.000 0.474 50 H N 0.193 119.261 119.070 -0.003 0.000 2.551 50 H HA 0.426 4.979 4.556 -0.004 0.000 0.271 50 H C 1.316 176.644 175.328 0.000 0.000 0.984 50 H CA 0.860 56.907 56.048 -0.002 0.000 1.164 50 H CB 0.364 30.128 29.762 0.004 0.000 1.437 50 H HN 0.488 nan 8.280 nan 0.000 0.550 51 G N 1.587 110.426 108.800 0.065 0.000 2.632 51 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.224 51 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.224 51 G C -0.282 174.650 174.900 0.052 0.000 1.341 51 G CA -0.331 44.803 45.100 0.056 0.000 0.880 51 G HN 0.425 nan 8.290 nan 0.000 0.566 52 R N -0.529 119.993 120.500 0.036 0.000 2.389 52 R HA 0.542 4.880 4.340 -0.004 0.000 0.295 52 R C 0.477 176.752 176.300 -0.042 0.000 1.075 52 R CA -0.533 55.551 56.100 -0.026 0.000 1.005 52 R CB 0.546 30.841 30.300 -0.007 0.000 0.987 52 R HN 1.047 nan 8.270 nan 0.000 0.452 53 L N 3.731 124.901 121.223 -0.090 0.000 2.513 53 L HA 0.077 4.415 4.340 -0.004 0.000 0.272 53 L C -0.297 176.555 176.870 -0.031 0.000 1.187 53 L CA 0.691 55.507 54.840 -0.040 0.000 0.895 53 L CB 0.364 42.395 42.059 -0.046 0.000 1.147 53 L HN 0.687 nan 8.230 nan 0.000 0.483 54 D N 5.000 125.399 120.400 -0.001 0.000 2.608 54 D HA 0.522 5.159 4.640 -0.004 0.000 0.224 54 D C -0.574 175.732 176.300 0.010 0.000 1.123 54 D CA 0.633 54.634 54.000 0.001 0.000 1.030 54 D CB -0.299 40.506 40.800 0.007 0.000 1.093 54 D HN 0.747 nan 8.370 nan 0.000 0.497 55 A N 2.102 124.925 122.820 0.006 0.000 2.567 55 A HA 0.434 4.751 4.320 -0.004 0.000 0.291 55 A C -1.067 176.523 177.584 0.010 0.000 1.048 55 A CA -0.883 51.167 52.037 0.022 0.000 0.661 55 A CB 0.990 20.025 19.000 0.059 0.000 1.288 55 A HN 0.130 nan 8.150 nan 0.000 0.424 56 E N 0.861 121.073 120.200 0.021 0.000 2.152 56 E HA 0.464 4.812 4.350 -0.004 0.000 0.285 56 E C -0.848 175.767 176.600 0.025 0.000 1.043 56 E CA -0.132 56.277 56.400 0.016 0.000 0.839 56 E CB 1.443 31.155 29.700 0.021 0.000 1.069 56 E HN 0.412 nan 8.360 nan 0.000 0.399 57 V N 2.533 122.452 119.914 0.009 0.000 2.540 57 V HA 0.514 4.632 4.120 -0.004 0.000 0.302 57 V C 0.177 176.283 176.094 0.019 0.000 1.035 57 V CA -0.571 61.737 62.300 0.015 0.000 0.873 57 V CB 1.699 33.516 31.823 -0.009 0.000 0.992 57 V HN 0.801 nan 8.190 nan 0.000 0.428 58 S N 3.330 119.045 115.700 0.025 0.000 2.705 58 S HA 0.852 5.320 4.470 -0.004 0.000 0.280 58 S C -1.247 173.368 174.600 0.025 0.000 1.174 58 S CA -0.803 57.415 58.200 0.030 0.000 0.823 58 S CB 2.058 65.275 63.200 0.028 0.000 1.162 58 S HN 0.419 nan 8.310 nan 0.000 0.487 59 V N 1.949 121.879 119.914 0.026 0.000 2.604 59 V HA 0.669 4.786 4.120 -0.004 0.000 0.305 59 V C -0.966 175.137 176.094 0.015 0.000 1.043 59 V CA -0.602 61.709 62.300 0.019 0.000 0.888 59 V CB 1.543 33.380 31.823 0.024 0.000 0.995 59 V HN 0.947 nan 8.190 nan 0.000 0.429 60 N N 3.174 121.880 118.700 0.010 0.000 2.576 60 N HA 0.590 5.328 4.740 -0.004 0.000 0.269 60 N C 0.323 175.836 175.510 0.004 0.000 1.058 60 N CA 0.913 53.968 53.050 0.009 0.000 0.860 60 N CB 1.452 39.945 38.487 0.010 0.000 1.249 60 N HN 1.008 nan 8.380 nan 0.000 0.525 61 G N 3.387 112.189 108.800 0.004 0.000 2.565 61 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.295 61 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.295 61 G C 0.168 175.066 174.900 -0.002 0.000 1.165 61 G CA 0.099 45.199 45.100 0.001 0.000 0.977 61 G HN 0.601 nan 8.290 nan 0.000 0.546 62 N N 2.848 121.544 118.700 -0.007 0.000 2.376 62 N HA 0.218 4.955 4.740 -0.004 0.000 0.249 62 N C -0.302 175.196 175.510 -0.020 0.000 1.140 62 N CA 0.109 53.152 53.050 -0.013 0.000 0.870 62 N CB -0.068 38.409 38.487 -0.016 0.000 1.124 62 N HN 0.423 nan 8.380 nan 0.000 0.505 63 N N -0.072 118.618 118.700 -0.017 0.000 2.321 63 N HA 0.444 5.181 4.740 -0.004 0.000 0.290 63 N C -0.479 175.016 175.510 -0.025 0.000 1.212 63 N CA -0.468 52.567 53.050 -0.025 0.000 0.767 63 N CB 1.809 40.288 38.487 -0.013 0.000 1.494 63 N HN -0.077 nan 8.380 nan 0.000 0.479 64 L N 0.544 121.740 121.223 -0.045 0.000 2.379 64 L HA 0.596 4.934 4.340 -0.004 0.000 0.269 64 L C -0.368 176.500 176.870 -0.003 0.000 1.084 64 L CA -0.918 53.899 54.840 -0.039 0.000 0.802 64 L CB 1.107 43.105 42.059 -0.101 0.000 1.175 64 L HN 0.092 nan 8.230 nan 0.000 0.448 65 V N 3.040 122.964 119.914 0.015 0.000 2.443 65 V HA 0.356 4.473 4.120 -0.004 0.000 0.293 65 V C -0.316 175.811 176.094 0.054 0.000 1.021 65 V CA -0.552 61.769 62.300 0.035 0.000 0.848 65 V CB 1.967 33.806 31.823 0.028 0.000 0.998 65 V HN 0.410 nan 8.190 nan 0.000 0.424 66 V N 4.887 124.855 119.914 0.091 0.000 2.407 66 V HA 0.481 4.599 4.120 -0.004 0.000 0.291 66 V C 0.298 176.450 176.094 0.097 0.000 1.018 66 V CA -0.772 61.604 62.300 0.126 0.000 0.842 66 V CB 1.413 33.395 31.823 0.265 0.000 0.996 66 V HN 0.964 nan 8.190 nan 0.000 0.426 67 N N 4.218 122.957 118.700 0.067 0.000 2.725 67 N HA -0.216 4.522 4.740 -0.004 0.000 0.251 67 N C 1.274 176.807 175.510 0.038 0.000 1.031 67 N CA 1.570 54.646 53.050 0.044 0.000 0.720 67 N CB -1.023 37.487 38.487 0.039 0.000 0.930 67 N HN 1.500 nan 8.380 nan 0.000 0.543 68 G N -1.433 107.390 108.800 0.038 0.000 2.220 68 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.269 68 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.269 68 G C 0.069 174.989 174.900 0.034 0.000 0.977 68 G CA 0.976 46.095 45.100 0.031 0.000 0.634 68 G HN 0.535 nan 8.290 nan 0.000 0.539 69 K N 0.873 121.301 120.400 0.046 0.000 2.227 69 K HA 0.430 4.747 4.320 -0.004 0.000 0.280 69 K C -0.045 176.590 176.600 0.059 0.000 1.041 69 K CA -0.500 55.817 56.287 0.049 0.000 0.905 69 K CB 1.620 34.154 32.500 0.055 0.000 1.068 69 K HN 0.335 nan 8.250 nan 0.000 0.470 70 E N 3.411 123.638 120.200 0.045 0.000 2.289 70 E HA 0.123 4.471 4.350 -0.004 0.000 0.278 70 E C -0.654 175.975 176.600 0.047 0.000 1.032 70 E CA -0.421 56.002 56.400 0.038 0.000 0.854 70 E CB 0.578 30.293 29.700 0.025 0.000 1.046 70 E HN 0.313 nan 8.360 nan 0.000 0.409 71 I N 6.062 126.654 120.570 0.036 0.000 2.382 71 I HA 0.256 4.423 4.170 -0.004 0.000 0.286 71 I C 0.162 176.269 176.117 -0.016 0.000 1.002 71 I CA -0.671 60.647 61.300 0.029 0.000 1.135 71 I CB 0.942 38.953 38.000 0.018 0.000 1.288 71 I HN 0.583 nan 8.210 nan 0.000 0.448 72 I N 6.093 126.666 120.570 0.004 0.000 2.618 72 I HA 0.041 4.209 4.170 -0.004 0.000 0.284 72 I C 0.128 176.218 176.117 -0.046 0.000 1.146 72 I CA 0.076 61.370 61.300 -0.010 0.000 1.425 72 I CB 0.769 38.779 38.000 0.017 0.000 1.383 72 I HN 0.202 nan 8.210 nan 0.000 0.562 73 V N 7.516 127.393 119.914 -0.061 0.000 2.370 73 V HA 0.328 4.445 4.120 -0.004 0.000 0.283 73 V C 0.100 176.157 176.094 -0.061 0.000 1.023 73 V CA -0.719 61.532 62.300 -0.082 0.000 0.857 73 V CB 1.250 33.024 31.823 -0.082 0.000 0.985 73 V HN 0.647 nan 8.190 nan 0.000 0.443 74 K N 2.831 123.193 120.400 -0.062 0.000 2.166 74 K HA 0.868 5.185 4.320 -0.004 0.000 0.245 74 K C -0.238 176.341 176.600 -0.034 0.000 0.967 74 K CA -0.640 55.605 56.287 -0.070 0.000 0.863 74 K CB 2.178 34.597 32.500 -0.136 0.000 1.107 74 K HN 0.696 nan 8.250 nan 0.000 0.436 75 A N 2.326 125.128 122.820 -0.029 0.000 3.410 75 A HA 0.186 4.504 4.320 -0.004 0.000 0.276 75 A C -1.066 176.518 177.584 0.001 0.000 0.995 75 A CA -0.557 51.481 52.037 0.002 0.000 0.934 75 A CB 0.319 19.322 19.000 0.005 0.000 1.191 75 A HN 0.492 nan 8.150 nan 0.000 0.511 76 E N 0.703 120.902 120.200 -0.002 0.000 2.092 76 E HA 0.220 4.567 4.350 -0.004 0.000 0.271 76 E C 0.719 177.353 176.600 0.056 0.000 0.919 76 E CA -0.501 55.897 56.400 -0.004 0.000 0.760 76 E CB 1.660 31.321 29.700 -0.065 0.000 1.106 76 E HN 0.616 nan 8.360 nan 0.000 0.408 77 R N 1.824 122.366 120.500 0.069 0.000 2.115 77 R HA -0.103 4.235 4.340 -0.004 0.000 0.230 77 R C 0.198 176.597 176.300 0.165 0.000 1.111 77 R CA 0.930 57.109 56.100 0.131 0.000 0.976 77 R CB 0.374 30.733 30.300 0.099 0.000 0.870 77 R HN 0.273 nan 8.270 nan 0.000 0.445 78 D N -0.030 120.402 120.400 0.054 0.000 2.329 78 D HA 0.125 4.763 4.640 -0.004 0.000 0.232 78 D C -1.873 174.359 176.300 -0.114 0.000 1.088 78 D CA -2.652 51.327 54.000 -0.035 0.000 0.835 78 D CB 1.862 42.636 40.800 -0.044 0.000 1.078 78 D HN -0.038 nan 8.370 nan 0.000 0.495 79 P HA -0.090 nan 4.420 nan 0.000 0.225 79 P C 0.810 177.982 177.300 -0.213 0.000 1.148 79 P CA 0.749 63.696 63.100 -0.254 0.000 0.779 79 P CB 0.446 31.766 31.700 -0.633 0.000 0.780 80 E N -0.104 119.978 120.200 -0.197 0.000 2.204 80 E HA -0.132 4.215 4.350 -0.004 0.000 0.195 80 E C 1.009 177.537 176.600 -0.121 0.000 0.990 80 E CA 0.830 57.148 56.400 -0.136 0.000 0.821 80 E CB -0.559 29.074 29.700 -0.111 0.000 0.750 80 E HN 0.503 nan 8.360 nan 0.000 0.477 81 N N 0.206 118.827 118.700 -0.132 0.000 2.370 81 N HA 0.063 4.801 4.740 -0.004 0.000 0.198 81 N C 1.151 176.535 175.510 -0.209 0.000 1.156 81 N CA -0.201 52.769 53.050 -0.134 0.000 0.839 81 N CB 0.289 38.715 38.487 -0.101 0.000 0.989 81 N HN 0.056 nan 8.380 nan 0.000 0.468 82 L N 0.500 121.538 121.223 -0.308 0.000 2.313 82 L HA 0.120 4.457 4.340 -0.004 0.000 0.214 82 L C 1.091 177.583 176.870 -0.630 0.000 1.119 82 L CA -0.107 54.364 54.840 -0.614 0.000 0.809 82 L CB -0.286 41.156 42.059 -1.028 0.000 0.933 82 L HN 0.127 nan 8.230 nan 0.000 0.449 83 A N -0.655 121.965 122.820 -0.334 0.000 2.596 83 A HA -0.247 4.071 4.320 -0.004 0.000 0.300 83 A C 0.921 178.452 177.584 -0.088 0.000 1.495 83 A CA 1.013 52.952 52.037 -0.164 0.000 0.769 83 A CB -2.296 16.628 19.000 -0.127 0.000 1.047 83 A HN 0.663 nan 8.150 nan 0.000 0.436 84 W N -0.750 120.570 121.300 0.033 0.000 2.358 84 W HA 0.006 4.664 4.660 -0.004 0.000 0.303 84 W C 2.294 178.823 176.519 0.017 0.000 1.208 84 W CA 0.975 58.337 57.345 0.029 0.000 1.274 84 W CB -0.372 29.113 29.460 0.042 0.000 1.138 84 W HN 0.676 nan 8.180 nan 0.000 0.515 85 G N 0.464 109.414 108.800 0.249 0.000 2.442 85 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.219 85 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.219 85 G C 1.186 176.144 174.900 0.097 0.000 1.141 85 G CA 1.082 46.267 45.100 0.142 0.000 0.763 85 G HN 0.318 nan 8.290 nan 0.000 0.554 86 E N 0.034 120.280 120.200 0.076 0.000 2.204 86 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 86 E C 2.116 178.748 176.600 0.054 0.000 0.990 86 E CA 0.929 57.355 56.400 0.045 0.000 0.821 86 E CB -0.136 29.573 29.700 0.016 0.000 0.750 86 E HN 0.800 nan 8.360 nan 0.000 0.477 87 I N -4.411 116.212 120.570 0.089 0.000 3.974 87 I HA 0.433 4.601 4.170 -0.004 0.000 0.334 87 I C 1.046 177.220 176.117 0.095 0.000 1.437 87 I CA 0.124 61.478 61.300 0.090 0.000 1.113 87 I CB 0.568 38.630 38.000 0.104 0.000 1.063 87 I HN 0.028 nan 8.210 nan 0.000 0.400 88 G N 1.684 110.539 108.800 0.092 0.000 2.148 88 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.254 88 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.254 88 G C 0.203 175.142 174.900 0.064 0.000 0.981 88 G CA 0.189 45.330 45.100 0.067 0.000 0.670 88 G HN 0.314 nan 8.290 nan 0.000 0.528 89 V N 1.082 121.060 119.914 0.108 0.000 2.485 89 V HA 0.193 4.311 4.120 -0.004 0.000 0.287 89 V C 1.194 177.275 176.094 -0.022 0.000 1.022 89 V CA 0.799 63.123 62.300 0.039 0.000 1.067 89 V CB 1.265 33.133 31.823 0.075 0.000 0.967 89 V HN 0.306 nan 8.190 nan 0.000 0.479 90 D N 3.609 123.972 120.400 -0.062 0.000 2.323 90 D HA 0.243 4.880 4.640 -0.004 0.000 0.218 90 D C 0.456 176.693 176.300 -0.106 0.000 0.973 90 D CA 0.927 54.892 54.000 -0.058 0.000 0.890 90 D CB 0.554 41.334 40.800 -0.034 0.000 1.011 90 D HN 0.438 nan 8.370 nan 0.000 0.499 91 I N 1.240 121.715 120.570 -0.160 0.000 2.406 91 I HA 0.235 4.402 4.170 -0.004 0.000 0.290 91 I C -0.712 175.207 176.117 -0.330 0.000 0.999 91 I CA -0.741 60.449 61.300 -0.184 0.000 1.124 91 I CB 2.832 40.756 38.000 -0.126 0.000 1.289 91 I HN -0.386 nan 8.210 nan 0.000 0.441 92 V N 7.038 126.715 119.914 -0.394 0.000 2.459 92 V HA 0.336 4.454 4.120 -0.004 0.000 0.295 92 V C -0.040 175.848 176.094 -0.342 0.000 1.029 92 V CA -0.711 61.228 62.300 -0.601 0.000 0.874 92 V CB 2.231 33.466 31.823 -0.980 0.000 0.985 92 V HN 0.371 nan 8.190 nan 0.000 0.438 93 V N 4.100 123.858 119.914 -0.260 0.000 2.364 93 V HA 0.318 4.436 4.120 -0.004 0.000 0.272 93 V C 0.141 176.202 176.094 -0.054 0.000 1.036 93 V CA -0.436 61.805 62.300 -0.098 0.000 0.880 93 V CB 1.483 33.289 31.823 -0.028 0.000 0.991 93 V HN 0.919 nan 8.190 nan 0.000 0.460 94 E N 4.173 124.385 120.200 0.020 0.000 1.993 94 E HA 0.273 4.620 4.350 -0.004 0.000 0.271 94 E C 0.423 177.129 176.600 0.176 0.000 1.008 94 E CA -0.245 56.241 56.400 0.143 0.000 0.814 94 E CB 0.626 30.478 29.700 0.252 0.000 1.098 94 E HN 0.638 nan 8.360 nan 0.000 0.407 95 S N 1.361 117.165 115.700 0.175 0.000 2.711 95 S HA 0.043 4.510 4.470 -0.004 0.000 0.247 95 S C 1.058 175.733 174.600 0.126 0.000 1.079 95 S CA 0.033 58.322 58.200 0.149 0.000 1.050 95 S CB -0.103 63.186 63.200 0.149 0.000 0.885 95 S HN 0.429 nan 8.310 nan 0.000 0.498 96 T N -2.241 112.386 114.554 0.121 0.000 3.043 96 T HA 0.373 4.721 4.350 -0.004 0.000 0.263 96 T C 1.863 176.531 174.700 -0.053 0.000 1.094 96 T CA 1.017 63.136 62.100 0.031 0.000 1.127 96 T CB -0.606 68.232 68.868 -0.049 0.000 0.905 96 T HN 1.296 nan 8.240 nan 0.000 0.490 97 G N 1.730 110.505 108.800 -0.041 0.000 2.179 97 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.260 97 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.260 97 G C 1.142 175.956 174.900 -0.144 0.000 0.977 97 G CA 0.282 45.347 45.100 -0.057 0.000 0.641 97 G HN 0.500 nan 8.290 nan 0.000 0.533 98 R N -0.718 119.574 120.500 -0.348 0.000 2.282 98 R HA 0.329 4.666 4.340 -0.004 0.000 0.195 98 R C 0.443 176.480 176.300 -0.437 0.000 0.909 98 R CA 0.302 56.073 56.100 -0.549 0.000 1.039 98 R CB -0.051 29.633 30.300 -1.026 0.000 1.015 98 R HN 0.428 nan 8.270 nan 0.000 0.513 99 F N 0.863 120.861 119.950 0.080 0.000 2.831 99 F HA 0.224 4.748 4.527 -0.004 0.000 0.355 99 F C 1.258 177.111 175.800 0.088 0.000 1.341 99 F CA -0.874 57.175 58.000 0.082 0.000 1.201 99 F CB 0.213 39.278 39.000 0.109 0.000 1.058 99 F HN -0.146 nan 8.300 nan 0.000 0.514 100 T N -3.355 111.314 114.554 0.191 0.000 3.088 100 T HA 0.098 4.446 4.350 -0.004 0.000 0.259 100 T C 0.794 175.569 174.700 0.125 0.000 1.122 100 T CA 0.217 62.401 62.100 0.140 0.000 1.095 100 T CB 0.020 68.939 68.868 0.086 0.000 0.930 100 T HN 0.087 nan 8.240 nan 0.000 0.508 101 K N 1.675 122.156 120.400 0.134 0.000 2.218 101 K HA 0.323 4.641 4.320 -0.004 0.000 0.276 101 K C 1.599 178.261 176.600 0.103 0.000 1.022 101 K CA -0.638 55.710 56.287 0.102 0.000 0.946 101 K CB 1.206 33.761 32.500 0.092 0.000 1.000 101 K HN 0.278 nan 8.250 nan 0.000 0.468 102 R N 2.907 123.455 120.500 0.080 0.000 2.091 102 R HA -0.247 4.091 4.340 -0.004 0.000 0.238 102 R C 1.300 177.635 176.300 0.058 0.000 1.136 102 R CA 2.334 58.479 56.100 0.076 0.000 0.959 102 R CB -0.410 29.930 30.300 0.066 0.000 0.856 102 R HN 0.791 nan 8.270 nan 0.000 0.437 103 E N 0.724 120.952 120.200 0.047 0.000 2.147 103 E HA -0.250 4.098 4.350 -0.004 0.000 0.199 103 E C 1.111 177.705 176.600 -0.009 0.000 1.005 103 E CA 1.764 58.178 56.400 0.023 0.000 0.810 103 E CB -0.283 29.434 29.700 0.027 0.000 0.736 103 E HN 0.496 nan 8.360 nan 0.000 0.460 104 D N 0.661 121.068 120.400 0.012 0.000 2.197 104 D HA 0.052 4.689 4.640 -0.004 0.000 0.212 104 D C 2.122 178.340 176.300 -0.136 0.000 0.963 104 D CA 1.240 55.192 54.000 -0.080 0.000 0.864 104 D CB -0.192 40.678 40.800 0.117 0.000 1.009 104 D HN 0.290 nan 8.370 nan 0.000 0.479 105 A N 1.503 124.349 122.820 0.044 0.000 1.933 105 A HA -0.067 4.250 4.320 -0.004 0.000 0.218 105 A C 2.270 179.901 177.584 0.079 0.000 1.175 105 A CA 1.989 54.101 52.037 0.126 0.000 0.628 105 A CB -0.605 18.515 19.000 0.200 0.000 0.814 105 A HN 0.225 nan 8.150 nan 0.000 0.444 106 A N -0.282 122.566 122.820 0.047 0.000 2.125 106 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 106 A C 1.942 179.531 177.584 0.009 0.000 1.156 106 A CA 1.626 53.697 52.037 0.057 0.000 0.671 106 A CB -0.427 18.605 19.000 0.055 0.000 0.794 106 A HN 0.588 nan 8.150 nan 0.000 0.459 107 K N -0.844 119.491 120.400 -0.109 0.000 2.209 107 K HA -0.151 4.167 4.320 -0.004 0.000 0.204 107 K C 1.689 178.245 176.600 -0.073 0.000 1.048 107 K CA 1.292 57.487 56.287 -0.154 0.000 0.940 107 K CB -0.274 32.045 32.500 -0.301 0.000 0.729 107 K HN 0.599 nan 8.250 nan 0.000 0.451 108 H N 0.672 119.810 119.070 0.114 0.000 2.387 108 H HA -0.066 4.487 4.556 -0.005 0.000 0.299 108 H C 2.112 177.570 175.328 0.216 0.000 1.090 108 H CA 1.120 57.327 56.048 0.266 0.000 1.332 108 H CB -0.128 29.754 29.762 0.199 0.000 1.386 108 H HN 0.147 nan 8.280 nan 0.000 0.516 109 L N 0.475 121.831 121.223 0.222 0.000 2.056 109 L HA -0.128 4.210 4.340 -0.004 0.000 0.207 109 L C 2.398 179.330 176.870 0.104 0.000 1.078 109 L CA 1.120 56.042 54.840 0.136 0.000 0.749 109 L CB -0.373 41.743 42.059 0.095 0.000 0.901 109 L HN 0.195 nan 8.230 nan 0.000 0.433 110 E N 0.560 120.806 120.200 0.076 0.000 2.160 110 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 110 E C 2.029 178.666 176.600 0.061 0.000 0.991 110 E CA 1.135 57.562 56.400 0.044 0.000 0.810 110 E CB -0.193 29.514 29.700 0.011 0.000 0.742 110 E HN 0.493 nan 8.360 nan 0.000 0.466 111 A N 0.008 122.894 122.820 0.110 0.000 2.235 111 A HA 0.259 4.577 4.320 -0.004 0.000 0.208 111 A C 1.641 179.335 177.584 0.183 0.000 1.172 111 A CA 0.859 52.966 52.037 0.117 0.000 0.786 111 A CB -0.222 18.839 19.000 0.101 0.000 0.804 111 A HN 0.360 nan 8.150 nan 0.000 0.479 112 G N -2.481 106.426 108.800 0.177 0.000 2.211 112 G HA2 0.157 4.114 3.960 -0.004 0.000 0.201 112 G HA3 0.157 4.114 3.960 -0.004 0.000 0.201 112 G C 0.434 175.431 174.900 0.160 0.000 0.997 112 G CA 0.059 45.253 45.100 0.155 0.000 0.652 112 G HN 1.466 nan 8.290 nan 0.000 0.500 113 A N 0.125 123.061 122.820 0.193 0.000 2.332 113 A HA 0.734 5.051 4.320 -0.004 0.000 0.258 113 A C 1.210 178.812 177.584 0.031 0.000 1.087 113 A CA 0.840 52.914 52.037 0.061 0.000 0.802 113 A CB 0.448 19.399 19.000 -0.082 0.000 1.042 113 A HN 0.318 nan 8.150 nan 0.000 0.489 114 K N 0.050 120.447 120.400 -0.004 0.000 2.284 114 K HA 0.106 4.423 4.320 -0.004 0.000 0.198 114 K C -0.139 176.480 176.600 0.033 0.000 1.048 114 K CA 0.757 57.039 56.287 -0.007 0.000 0.987 114 K CB 0.111 32.609 32.500 -0.004 0.000 0.800 114 K HN 0.465 nan 8.250 nan 0.000 0.486 115 K N 0.895 121.314 120.400 0.031 0.000 2.508 115 K HA 0.419 4.736 4.320 -0.004 0.000 0.260 115 K C -1.205 175.403 176.600 0.013 0.000 0.949 115 K CA -0.705 55.631 56.287 0.082 0.000 0.834 115 K CB 2.824 35.375 32.500 0.084 0.000 1.365 115 K HN -0.261 nan 8.250 nan 0.000 0.437 116 V N 2.773 122.721 119.914 0.058 0.000 2.588 116 V HA 0.501 4.619 4.120 -0.004 0.000 0.304 116 V C -0.404 175.711 176.094 0.034 0.000 1.042 116 V CA -0.831 61.482 62.300 0.022 0.000 0.877 116 V CB 1.930 33.823 31.823 0.116 0.000 0.996 116 V HN 0.600 nan 8.190 nan 0.000 0.425 117 I N 5.501 126.068 120.570 -0.006 0.000 2.355 117 I HA 0.442 4.610 4.170 -0.004 0.000 0.288 117 I C -0.305 175.845 176.117 0.055 0.000 0.999 117 I CA -0.300 61.007 61.300 0.011 0.000 1.163 117 I CB 1.463 39.444 38.000 -0.031 0.000 1.316 117 I HN 0.441 nan 8.210 nan 0.000 0.454 118 I N 5.419 126.044 120.570 0.091 0.000 2.416 118 I HA 0.045 4.212 4.170 -0.004 0.000 0.288 118 I C 1.148 177.357 176.117 0.154 0.000 1.051 118 I CA 0.031 61.408 61.300 0.130 0.000 1.375 118 I CB 1.272 39.351 38.000 0.132 0.000 1.407 118 I HN 0.637 nan 8.210 nan 0.000 0.516 119 S N 5.154 120.966 115.700 0.186 0.000 2.871 119 S HA 0.601 5.069 4.470 -0.004 0.000 0.254 119 S C 0.106 174.844 174.600 0.231 0.000 1.088 119 S CA -0.283 58.103 58.200 0.310 0.000 1.166 119 S CB -0.309 63.070 63.200 0.297 0.000 0.826 119 S HN 0.763 nan 8.310 nan 0.000 0.471 120 A N 0.557 123.483 122.820 0.177 0.000 2.567 120 A HA 0.735 5.052 4.320 -0.004 0.000 0.291 120 A C -3.269 174.365 177.584 0.083 0.000 1.048 120 A CA -1.504 50.576 52.037 0.071 0.000 0.661 120 A CB -0.006 19.014 19.000 0.034 0.000 1.288 120 A HN 0.282 nan 8.150 nan 0.000 0.424 121 P HA 0.237 nan 4.420 nan 0.000 0.271 121 P C -0.798 176.530 177.300 0.047 0.000 1.233 121 P CA 0.121 63.246 63.100 0.043 0.000 0.795 121 P CB 0.392 32.105 31.700 0.022 0.000 0.936 122 K N 1.767 122.196 120.400 0.048 0.000 2.535 122 K HA 0.234 4.552 4.320 -0.004 0.000 0.250 122 K C -0.641 175.984 176.600 0.042 0.000 0.948 122 K CA -0.453 55.858 56.287 0.040 0.000 0.796 122 K CB 0.583 33.108 32.500 0.041 0.000 1.216 122 K HN 0.365 nan 8.250 nan 0.000 0.432 123 N N 1.400 120.119 118.700 0.032 0.000 2.782 123 N HA -0.180 4.558 4.740 -0.004 0.000 0.251 123 N C -0.249 175.282 175.510 0.036 0.000 1.101 123 N CA 1.480 54.549 53.050 0.032 0.000 0.764 123 N CB -0.835 37.674 38.487 0.036 0.000 1.122 123 N HN 0.870 nan 8.380 nan 0.000 0.561 124 E N 0.814 121.033 120.200 0.032 0.000 2.409 124 E HA 0.049 4.397 4.350 -0.004 0.000 0.257 124 E C 0.283 176.886 176.600 0.005 0.000 1.150 124 E CA 0.149 56.567 56.400 0.031 0.000 0.942 124 E CB 0.681 30.398 29.700 0.027 0.000 0.979 124 E HN -0.009 nan 8.360 nan 0.000 0.447 125 D N 0.501 120.900 120.400 -0.002 0.000 2.162 125 D HA 0.180 4.817 4.640 -0.004 0.000 0.203 125 D C 0.617 176.776 176.300 -0.236 0.000 0.967 125 D CA 0.877 54.855 54.000 -0.038 0.000 0.840 125 D CB 0.289 41.114 40.800 0.041 0.000 0.972 125 D HN 0.444 nan 8.370 nan 0.000 0.482 126 I N -1.068 119.360 120.570 -0.237 0.000 2.882 126 I HA 0.123 4.291 4.170 -0.004 0.000 0.298 126 I C -1.537 174.511 176.117 -0.116 0.000 1.462 126 I CA -0.322 60.806 61.300 -0.286 0.000 1.000 126 I CB 2.389 40.024 38.000 -0.608 0.000 1.340 126 I HN -0.336 nan 8.210 nan 0.000 0.462 127 T N 6.672 121.177 114.554 -0.081 0.000 2.792 127 T HA 0.611 4.958 4.350 -0.004 0.000 0.280 127 T C -0.635 174.042 174.700 -0.038 0.000 0.990 127 T CA -0.343 61.735 62.100 -0.036 0.000 0.960 127 T CB 0.962 69.819 68.868 -0.019 0.000 0.939 127 T HN 0.190 nan 8.240 nan 0.000 0.439 128 I N 3.362 123.911 120.570 -0.035 0.000 2.569 128 I HA 0.496 4.663 4.170 -0.004 0.000 0.296 128 I C -0.422 175.657 176.117 -0.063 0.000 1.028 128 I CA -1.023 60.244 61.300 -0.055 0.000 1.082 128 I CB 2.038 39.992 38.000 -0.076 0.000 1.264 128 I HN 0.296 nan 8.210 nan 0.000 0.429 129 V N 6.002 125.872 119.914 -0.073 0.000 2.376 129 V HA 0.326 4.444 4.120 -0.004 0.000 0.287 129 V C 0.357 176.387 176.094 -0.108 0.000 1.015 129 V CA -0.770 61.484 62.300 -0.076 0.000 0.834 129 V CB 1.624 33.414 31.823 -0.055 0.000 1.001 129 V HN 0.576 nan 8.190 nan 0.000 0.428 130 M N 3.501 123.021 119.600 -0.133 0.000 2.261 130 M HA 0.203 4.681 4.480 -0.004 0.000 0.350 130 M C 1.463 177.699 176.300 -0.106 0.000 1.343 130 M CA 1.430 56.636 55.300 -0.156 0.000 1.003 130 M CB -0.619 31.890 32.600 -0.150 0.000 1.848 130 M HN 1.048 nan 8.290 nan 0.000 0.456 131 G N 2.572 111.304 108.800 -0.112 0.000 2.234 131 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.235 131 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.235 131 G C 0.540 175.404 174.900 -0.059 0.000 0.997 131 G CA 0.242 45.301 45.100 -0.068 0.000 0.623 131 G HN 0.537 nan 8.290 nan 0.000 0.514 132 V N 0.722 120.593 119.914 -0.072 0.000 2.911 132 V HA 0.248 4.365 4.120 -0.004 0.000 0.237 132 V C 1.372 177.434 176.094 -0.054 0.000 1.156 132 V CA 1.779 64.045 62.300 -0.056 0.000 1.180 132 V CB 0.417 32.206 31.823 -0.057 0.000 0.932 132 V HN 0.740 nan 8.190 nan 0.000 0.483 133 N N 0.158 118.816 118.700 -0.070 0.000 2.381 133 N HA -0.033 4.704 4.740 -0.004 0.000 0.257 133 N C 1.325 176.799 175.510 -0.060 0.000 1.409 133 N CA 0.131 53.152 53.050 -0.047 0.000 0.836 133 N CB -0.193 38.277 38.487 -0.028 0.000 1.384 133 N HN 0.475 nan 8.380 nan 0.000 0.490 134 Q N 1.157 120.861 119.800 -0.159 0.000 2.234 134 Q HA -0.197 4.140 4.340 -0.004 0.000 0.206 134 Q C 0.291 176.272 176.000 -0.032 0.000 0.980 134 Q CA 1.941 57.575 55.803 -0.282 0.000 0.869 134 Q CB -0.528 27.708 28.738 -0.836 0.000 0.912 134 Q HN 0.444 nan 8.270 nan 0.000 0.436 135 D N 0.825 121.243 120.400 0.030 0.000 2.310 135 D HA -0.145 4.492 4.640 -0.004 0.000 0.212 135 D C 1.243 177.640 176.300 0.161 0.000 0.965 135 D CA 0.741 54.834 54.000 0.155 0.000 0.879 135 D CB -0.098 40.765 40.800 0.105 0.000 0.921 135 D HN 0.084 nan 8.370 nan 0.000 0.510 136 K N -0.307 120.173 120.400 0.133 0.000 2.366 136 K HA -0.035 4.283 4.320 -0.004 0.000 0.198 136 K C 0.915 177.662 176.600 0.244 0.000 1.044 136 K CA -0.109 56.263 56.287 0.142 0.000 0.973 136 K CB -0.537 32.017 32.500 0.089 0.000 0.767 136 K HN 0.434 nan 8.250 nan 0.000 0.475 137 Y N 2.573 122.984 120.300 0.185 0.000 2.227 137 Y HA -0.080 4.468 4.550 -0.004 0.000 0.405 137 Y C -1.204 174.837 175.900 0.236 0.000 1.290 137 Y CA -0.005 58.271 58.100 0.293 0.000 1.892 137 Y CB 0.317 38.958 38.460 0.301 0.000 1.626 137 Y HN -0.090 nan 8.280 nan 0.000 0.700 138 P HA 0.164 nan 4.420 nan 0.000 0.328 138 P C 0.300 177.498 177.300 -0.170 0.000 1.148 138 P CA 0.345 63.207 63.100 -0.396 0.000 1.138 138 P CB 1.000 32.644 31.700 -0.093 0.000 1.381 139 K N 0.538 120.807 120.400 -0.218 0.000 2.137 139 K HA 0.249 4.567 4.320 -0.004 0.000 0.202 139 K C 1.919 178.429 176.600 -0.150 0.000 1.052 139 K CA 1.269 57.507 56.287 -0.082 0.000 0.961 139 K CB -0.641 31.801 32.500 -0.097 0.000 0.741 139 K HN 0.035 nan 8.250 nan 0.000 0.452 140 A N 0.562 123.127 122.820 -0.425 0.000 2.044 140 A HA 0.015 4.333 4.320 -0.004 0.000 0.213 140 A C 0.172 177.400 177.584 -0.592 0.000 1.169 140 A CA 0.336 52.080 52.037 -0.489 0.000 0.724 140 A CB -0.259 18.394 19.000 -0.580 0.000 0.840 140 A HN 0.325 nan 8.150 nan 0.000 0.463 141 H N -0.711 118.011 119.070 -0.580 0.000 2.595 141 H HA 0.454 5.008 4.556 -0.004 0.000 0.313 141 H C -0.074 175.042 175.328 -0.352 0.000 1.023 141 H CA -0.737 55.074 56.048 -0.395 0.000 1.218 141 H CB 0.759 30.446 29.762 -0.126 0.000 1.403 141 H HN 0.370 nan 8.280 nan 0.000 0.477 142 H N 1.716 120.924 119.070 0.231 0.000 3.058 142 H HA 0.163 4.716 4.556 -0.004 0.000 0.258 142 H C -0.044 175.373 175.328 0.147 0.000 1.015 142 H CA 0.185 56.339 56.048 0.177 0.000 1.210 142 H CB 1.120 30.951 29.762 0.115 0.000 1.481 142 H HN 0.257 nan 8.280 nan 0.000 0.492 143 V N 3.003 123.033 119.914 0.194 0.000 2.326 143 V HA 0.301 4.418 4.120 -0.004 0.000 0.281 143 V C -0.455 175.700 176.094 0.102 0.000 1.015 143 V CA -0.442 61.944 62.300 0.144 0.000 0.823 143 V CB 1.342 33.243 31.823 0.130 0.000 1.009 143 V HN 0.045 nan 8.190 nan 0.000 0.436 144 I N 3.599 124.224 120.570 0.091 0.000 2.465 144 I HA 0.489 4.657 4.170 -0.004 0.000 0.291 144 I C 0.208 176.351 176.117 0.043 0.000 1.014 144 I CA -0.124 61.208 61.300 0.054 0.000 1.093 144 I CB 2.264 40.296 38.000 0.054 0.000 1.267 144 I HN 0.535 nan 8.210 nan 0.000 0.431 145 S N 4.071 119.790 115.700 0.031 0.000 2.508 145 S HA 0.283 4.750 4.470 -0.004 0.000 0.284 145 S C 0.460 175.084 174.600 0.039 0.000 1.192 145 S CA -0.537 57.694 58.200 0.052 0.000 1.070 145 S CB 0.643 63.875 63.200 0.053 0.000 1.004 145 S HN 0.760 nan 8.310 nan 0.000 0.493 146 N N 2.846 121.591 118.700 0.075 0.000 2.313 146 N HA 0.259 4.997 4.740 -0.004 0.000 0.207 146 N C 0.643 176.249 175.510 0.160 0.000 1.141 146 N CA 0.422 53.493 53.050 0.036 0.000 0.830 146 N CB -0.230 38.205 38.487 -0.087 0.000 1.008 146 N HN 0.898 nan 8.380 nan 0.000 0.481 147 A N 0.358 123.273 122.820 0.158 0.000 6.088 147 A HA -0.237 4.081 4.320 -0.004 0.000 0.261 147 A C 0.212 177.935 177.584 0.232 0.000 2.138 147 A CA 0.707 52.834 52.037 0.149 0.000 0.708 147 A CB -1.860 17.195 19.000 0.092 0.000 1.068 147 A HN 0.584 nan 8.150 nan 0.000 0.364 148 S N -1.537 114.244 115.700 0.135 0.000 2.718 148 S HA 0.528 4.996 4.470 -0.004 0.000 0.300 148 S C 1.427 176.063 174.600 0.060 0.000 1.117 148 S CA 0.268 58.465 58.200 -0.004 0.000 1.002 148 S CB 0.987 64.176 63.200 -0.017 0.000 1.092 148 S HN 2.402 nan 8.310 nan 0.000 0.542 149 C N -0.043 119.202 119.300 -0.092 0.000 2.429 149 C HA -0.001 4.456 4.460 -0.004 0.000 0.277 149 C C 2.508 177.531 174.990 0.055 0.000 1.262 149 C CA 1.245 60.361 59.018 0.162 0.000 1.733 149 C CB -2.278 25.604 27.740 0.237 0.000 2.010 149 C HN 0.899 nan 8.230 nan 0.000 0.483 150 T N 1.336 115.924 114.554 0.057 0.000 2.746 150 T HA -0.119 4.228 4.350 -0.004 0.000 0.267 150 T C 1.857 176.434 174.700 -0.204 0.000 1.039 150 T CA 2.323 64.322 62.100 -0.167 0.000 1.142 150 T CB -0.684 68.228 68.868 0.072 0.000 0.866 150 T HN 0.700 nan 8.240 nan 0.000 0.444 151 T N 2.413 116.918 114.554 -0.082 0.000 2.788 151 T HA -0.074 4.273 4.350 -0.004 0.000 0.268 151 T C 1.966 176.610 174.700 -0.093 0.000 1.044 151 T CA 0.789 62.840 62.100 -0.082 0.000 1.139 151 T CB -0.320 68.531 68.868 -0.029 0.000 0.867 151 T HN 0.404 nan 8.240 nan 0.000 0.454 152 N N 0.376 119.056 118.700 -0.035 0.000 2.309 152 N HA -0.089 4.648 4.740 -0.004 0.000 0.182 152 N C 2.119 177.575 175.510 -0.089 0.000 1.018 152 N CA 0.837 53.876 53.050 -0.019 0.000 0.876 152 N CB -0.243 38.301 38.487 0.096 0.000 0.972 152 N HN 0.400 nan 8.380 nan 0.000 0.434 153 C N 0.300 119.456 119.300 -0.241 0.000 2.500 153 C HA 0.081 4.539 4.460 -0.004 0.000 0.279 153 C C 2.627 177.539 174.990 -0.129 0.000 1.288 153 C CA 0.099 58.960 59.018 -0.262 0.000 1.710 153 C CB -1.016 26.234 27.740 -0.817 0.000 2.052 153 C HN 0.335 nan 8.230 nan 0.000 0.488 154 L N 2.166 123.228 121.223 -0.269 0.000 2.044 154 L HA 0.237 4.574 4.340 -0.004 0.000 0.205 154 L C 2.654 179.177 176.870 -0.579 0.000 1.075 154 L CA 2.492 57.019 54.840 -0.522 0.000 0.747 154 L CB -1.174 40.657 42.059 -0.380 0.000 0.903 154 L HN 0.346 nan 8.230 nan 0.000 0.435 155 A N 0.258 122.896 122.820 -0.304 0.000 1.917 155 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 155 A C 0.022 177.500 177.584 -0.177 0.000 1.182 155 A CA 2.043 53.946 52.037 -0.224 0.000 0.633 155 A CB -2.086 16.833 19.000 -0.135 0.000 0.819 155 A HN 0.459 nan 8.150 nan 0.000 0.448 156 P HA -0.144 nan 4.420 nan 0.000 0.216 156 P C 1.469 178.799 177.300 0.051 0.000 1.153 156 P CA 1.390 64.482 63.100 -0.012 0.000 0.848 156 P CB -0.242 31.483 31.700 0.041 0.000 0.787 157 F N -1.259 118.691 119.950 -0.001 0.000 2.512 157 F HA 0.329 4.854 4.527 -0.004 0.000 0.296 157 F C 1.971 177.789 175.800 0.030 0.000 1.110 157 F CA 0.552 58.565 58.000 0.022 0.000 1.446 157 F CB -1.329 37.691 39.000 0.033 0.000 1.092 157 F HN -0.187 nan 8.300 nan 0.000 0.554 158 A N 1.625 124.211 122.820 -0.390 0.000 1.930 158 A HA -0.156 4.161 4.320 -0.004 0.000 0.217 158 A C 2.392 179.953 177.584 -0.037 0.000 1.175 158 A CA 1.669 53.566 52.037 -0.233 0.000 0.627 158 A CB -0.816 17.987 19.000 -0.328 0.000 0.815 158 A HN 0.509 nan 8.150 nan 0.000 0.443 159 K N -0.011 120.363 120.400 -0.043 0.000 2.020 159 K HA -0.158 4.160 4.320 -0.004 0.000 0.212 159 K C 1.784 178.407 176.600 0.038 0.000 1.050 159 K CA 2.071 58.365 56.287 0.012 0.000 0.929 159 K CB -0.409 32.086 32.500 -0.008 0.000 0.714 159 K HN 0.208 nan 8.250 nan 0.000 0.443 160 V N 1.909 121.851 119.914 0.046 0.000 2.261 160 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 160 V C 2.458 178.549 176.094 -0.005 0.000 1.047 160 V CA 1.841 64.156 62.300 0.024 0.000 1.015 160 V CB -0.461 31.407 31.823 0.075 0.000 0.642 160 V HN 0.337 nan 8.190 nan 0.000 0.446 161 L N -0.652 120.647 121.223 0.127 0.000 2.017 161 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 161 L C 2.646 179.602 176.870 0.142 0.000 1.073 161 L CA 2.130 57.102 54.840 0.220 0.000 0.745 161 L CB -0.848 41.398 42.059 0.312 0.000 0.894 161 L HN 0.432 nan 8.230 nan 0.000 0.432 162 H N 0.417 119.499 119.070 0.020 0.000 2.321 162 H HA -0.151 4.402 4.556 -0.004 0.000 0.300 162 H C 2.157 177.456 175.328 -0.048 0.000 1.087 162 H CA 1.863 57.911 56.048 0.000 0.000 1.319 162 H CB 0.102 29.855 29.762 -0.014 0.000 1.379 162 H HN 0.289 nan 8.280 nan 0.000 0.501 163 E N -0.386 119.730 120.200 -0.141 0.000 2.077 163 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 163 E C 2.154 178.581 176.600 -0.290 0.000 0.989 163 E CA 1.131 57.399 56.400 -0.219 0.000 0.800 163 E CB 0.123 29.745 29.700 -0.129 0.000 0.746 163 E HN 0.565 nan 8.360 nan 0.000 0.452 164 Q N -0.859 118.687 119.800 -0.423 0.000 2.163 164 Q HA -0.002 4.335 4.340 -0.004 0.000 0.198 164 Q C 1.562 177.128 176.000 -0.723 0.000 0.954 164 Q CA 1.135 56.497 55.803 -0.736 0.000 0.851 164 Q CB 0.218 28.212 28.738 -1.239 0.000 0.928 164 Q HN 0.386 nan 8.270 nan 0.000 0.459 165 F N -1.086 118.848 119.950 -0.026 0.000 2.834 165 F HA 0.416 4.940 4.527 -0.004 0.000 0.332 165 F C 0.801 176.588 175.800 -0.021 0.000 1.056 165 F CA 0.018 58.010 58.000 -0.014 0.000 1.178 165 F CB 0.771 39.781 39.000 0.017 0.000 1.037 165 F HN 0.010 nan 8.300 nan 0.000 0.580 166 G N 2.738 111.583 108.800 0.075 0.000 3.285 166 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.685 166 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.685 166 G C -0.812 174.241 174.900 0.255 0.000 0.938 166 G CA -0.879 44.254 45.100 0.054 0.000 0.778 166 G HN 0.214 nan 8.290 nan 0.000 0.515 167 I N 2.885 123.738 120.570 0.471 0.000 2.325 167 I HA 0.190 4.358 4.170 -0.004 0.000 0.291 167 I C 1.703 177.910 176.117 0.151 0.000 1.019 167 I CA -0.869 60.572 61.300 0.236 0.000 1.302 167 I CB 1.428 39.506 38.000 0.129 0.000 1.401 167 I HN 0.343 nan 8.210 nan 0.000 0.485 168 V N 6.268 126.239 119.914 0.095 0.000 2.331 168 V HA 0.030 4.147 4.120 -0.004 0.000 0.242 168 V C 0.690 176.800 176.094 0.027 0.000 1.034 168 V CA 1.203 63.539 62.300 0.060 0.000 1.027 168 V CB -0.535 31.317 31.823 0.049 0.000 0.667 168 V HN 0.898 nan 8.190 nan 0.000 0.457 169 R N -1.195 119.318 120.500 0.021 0.000 2.709 169 R HA 0.637 4.974 4.340 -0.004 0.000 0.270 169 R C -0.758 175.545 176.300 0.005 0.000 1.038 169 R CA -0.348 55.753 56.100 0.001 0.000 0.872 169 R CB 1.465 31.765 30.300 0.001 0.000 1.259 169 R HN 0.205 nan 8.270 nan 0.000 0.473 170 G N 0.904 109.701 108.800 -0.006 0.000 2.673 170 G HA2 0.599 4.557 3.960 -0.004 0.000 0.292 170 G HA3 0.599 4.557 3.960 -0.004 0.000 0.292 170 G C -1.617 173.278 174.900 -0.007 0.000 1.450 170 G CA -0.968 44.132 45.100 0.001 0.000 0.837 170 G HN 0.399 nan 8.290 nan 0.000 0.505 171 M N 1.306 120.907 119.600 0.000 0.000 2.457 171 M HA 0.609 5.087 4.480 -0.004 0.000 0.300 171 M C -0.185 176.118 176.300 0.004 0.000 1.141 171 M CA -0.786 54.512 55.300 -0.003 0.000 0.901 171 M CB 2.767 35.366 32.600 -0.002 0.000 1.687 171 M HN 0.732 nan 8.290 nan 0.000 0.449 172 M N 0.383 119.983 119.600 0.001 0.000 2.662 172 M HA 0.813 5.290 4.480 -0.004 0.000 0.310 172 M C -1.389 174.919 176.300 0.013 0.000 1.204 172 M CA -0.441 54.866 55.300 0.012 0.000 0.891 172 M CB 2.393 34.993 32.600 0.000 0.000 1.732 172 M HN 0.493 nan 8.290 nan 0.000 0.467 173 T N 0.804 115.371 114.554 0.022 0.000 2.971 173 T HA 0.439 4.786 4.350 -0.004 0.000 0.304 173 T C -1.081 173.647 174.700 0.047 0.000 1.038 173 T CA -0.501 61.614 62.100 0.025 0.000 1.007 173 T CB 1.903 70.778 68.868 0.011 0.000 1.055 173 T HN 0.807 nan 8.240 nan 0.000 0.451 174 T N 2.463 117.065 114.554 0.081 0.000 2.758 174 T HA 0.531 4.878 4.350 -0.004 0.000 0.285 174 T C -0.391 174.383 174.700 0.123 0.000 0.981 174 T CA -0.476 61.710 62.100 0.143 0.000 0.965 174 T CB 0.367 69.408 68.868 0.290 0.000 0.927 174 T HN 0.330 nan 8.240 nan 0.000 0.448 175 V N 7.697 127.651 119.914 0.067 0.000 2.389 175 V HA 0.334 4.452 4.120 -0.004 0.000 0.264 175 V C 0.191 176.325 176.094 0.066 0.000 1.049 175 V CA -0.529 61.800 62.300 0.048 0.000 0.932 175 V CB 0.222 32.041 31.823 -0.007 0.000 1.011 175 V HN 0.821 nan 8.190 nan 0.000 0.475 176 H N 3.226 122.285 119.070 -0.018 0.000 2.600 176 H HA 0.445 4.998 4.556 -0.004 0.000 0.357 176 H C -0.115 175.180 175.328 -0.055 0.000 1.106 176 H CA -0.488 55.531 56.048 -0.049 0.000 1.193 176 H CB 2.227 31.990 29.762 0.002 0.000 1.594 176 H HN 0.570 nan 8.280 nan 0.000 0.526 177 S N 3.162 118.817 115.700 -0.076 0.000 2.573 177 S HA 0.028 4.496 4.470 -0.004 0.000 0.277 177 S C -0.327 174.346 174.600 0.122 0.000 1.346 177 S CA -0.269 57.877 58.200 -0.090 0.000 1.034 177 S CB -0.096 62.935 63.200 -0.283 0.000 0.879 177 S HN 0.462 nan 8.310 nan 0.000 0.528 178 Y N 0.493 120.852 120.300 0.098 0.000 2.357 178 Y HA 0.556 5.104 4.550 -0.004 0.000 0.340 178 Y C 0.726 176.676 175.900 0.083 0.000 1.260 178 Y CA -0.844 57.303 58.100 0.079 0.000 1.425 178 Y CB -0.326 38.155 38.460 0.035 0.000 1.326 178 Y HN 0.614 nan 8.280 nan 0.000 0.580 179 T N -2.154 112.602 114.554 0.337 0.000 2.831 179 T HA 0.318 4.666 4.350 -0.004 0.000 0.287 179 T C 0.236 175.049 174.700 0.188 0.000 1.070 179 T CA -1.046 61.192 62.100 0.231 0.000 1.010 179 T CB 1.231 70.186 68.868 0.145 0.000 1.264 179 T HN 0.597 nan 8.240 nan 0.000 0.532 180 N N 0.344 119.124 118.700 0.133 0.000 2.573 180 N HA -0.033 4.704 4.740 -0.004 0.000 0.187 180 N C 0.934 176.489 175.510 0.075 0.000 1.107 180 N CA 0.673 53.778 53.050 0.092 0.000 0.918 180 N CB -0.333 38.197 38.487 0.071 0.000 0.966 180 N HN 0.757 nan 8.380 nan 0.000 0.448 181 D N -0.122 120.330 120.400 0.087 0.000 2.355 181 D HA 0.005 4.643 4.640 -0.004 0.000 0.218 181 D C 0.717 177.128 176.300 0.184 0.000 1.004 181 D CA 0.449 54.517 54.000 0.113 0.000 0.880 181 D CB 0.486 41.354 40.800 0.113 0.000 0.911 181 D HN 0.268 nan 8.370 nan 0.000 0.528 182 Q N -0.423 119.442 119.800 0.109 0.000 2.214 182 Q HA 0.423 4.760 4.340 -0.004 0.000 0.168 182 Q C -0.100 175.936 176.000 0.061 0.000 1.047 182 Q CA -0.537 55.304 55.803 0.064 0.000 1.102 182 Q CB 0.762 29.507 28.738 0.011 0.000 1.458 182 Q HN -0.060 nan 8.270 nan 0.000 0.561 183 R N 0.104 120.605 120.500 0.001 0.000 2.744 183 R HA 0.368 4.706 4.340 -0.004 0.000 0.279 183 R C 0.944 177.202 176.300 -0.070 0.000 0.977 183 R CA -0.392 55.703 56.100 -0.009 0.000 0.906 183 R CB 0.901 31.212 30.300 0.018 0.000 1.197 183 R HN 0.628 nan 8.270 nan 0.000 0.463 184 I N 0.872 121.402 120.570 -0.068 0.000 2.162 184 I HA -0.098 4.070 4.170 -0.004 0.000 0.238 184 I C 0.467 176.541 176.117 -0.072 0.000 1.076 184 I CA 1.459 62.704 61.300 -0.092 0.000 1.353 184 I CB 0.159 38.120 38.000 -0.065 0.000 1.063 184 I HN 0.199 nan 8.210 nan 0.000 0.408 185 L N 0.807 122.003 121.223 -0.044 0.000 2.404 185 L HA 0.274 4.612 4.340 -0.004 0.000 0.272 185 L C -1.285 175.573 176.870 -0.020 0.000 0.980 185 L CA -0.951 53.870 54.840 -0.033 0.000 0.836 185 L CB 1.666 43.709 42.059 -0.027 0.000 1.238 185 L HN 0.039 nan 8.230 nan 0.000 0.408 186 D N 4.062 124.450 120.400 -0.019 0.000 8.176 186 D HA -0.153 4.484 4.640 -0.004 0.000 0.129 186 D C -0.670 175.630 176.300 0.001 0.000 1.240 186 D CA 1.402 55.396 54.000 -0.009 0.000 0.870 186 D CB -0.168 40.626 40.800 -0.010 0.000 1.709 186 D HN 0.239 nan 8.370 nan 0.000 0.979 187 L N 2.640 123.871 121.223 0.013 0.000 2.350 187 L HA 0.509 4.846 4.340 -0.004 0.000 0.260 187 L C -2.006 174.889 176.870 0.043 0.000 1.015 187 L CA -2.207 52.645 54.840 0.021 0.000 0.821 187 L CB 2.144 44.215 42.059 0.020 0.000 1.370 187 L HN 0.059 nan 8.230 nan 0.000 0.416 191 K N 0.702 121.195 120.400 0.155 0.000 2.209 191 K HA -0.081 4.237 4.320 -0.004 0.000 0.204 191 K C 0.310 177.029 176.600 0.199 0.000 1.048 191 K CA 0.977 57.344 56.287 0.134 0.000 0.940 191 K CB 0.246 32.780 32.500 0.057 0.000 0.729 191 K HN 0.244 nan 8.250 nan 0.000 0.451 192 D N 0.935 121.568 120.400 0.388 0.000 2.412 192 D HA 0.087 4.725 4.640 -0.004 0.000 0.224 192 D C 0.845 177.120 176.300 -0.043 0.000 1.093 192 D CA -0.214 53.826 54.000 0.067 0.000 0.850 192 D CB 0.944 41.704 40.800 -0.067 0.000 1.046 192 D HN -0.055 nan 8.370 nan 0.000 0.507 193 L N 3.389 124.606 121.223 -0.011 0.000 2.349 193 L HA -0.127 4.211 4.340 -0.004 0.000 0.220 193 L C 2.352 179.187 176.870 -0.058 0.000 1.130 193 L CA 0.689 55.518 54.840 -0.019 0.000 0.791 193 L CB -0.142 41.915 42.059 -0.004 0.000 0.918 193 L HN 0.287 nan 8.230 nan 0.000 0.444 194 R N 0.071 120.516 120.500 -0.092 0.000 2.080 194 R HA -0.000 4.337 4.340 -0.004 0.000 0.222 194 R C 2.121 178.330 176.300 -0.153 0.000 1.107 194 R CA 0.584 56.626 56.100 -0.097 0.000 0.980 194 R CB -0.290 29.962 30.300 -0.081 0.000 0.879 194 R HN 0.348 nan 8.270 nan 0.000 0.439 195 R N 0.880 121.207 120.500 -0.289 0.000 2.328 195 R HA 0.060 4.397 4.340 -0.004 0.000 0.207 195 R C 1.979 178.074 176.300 -0.343 0.000 1.056 195 R CA 0.712 56.554 56.100 -0.430 0.000 1.016 195 R CB -0.124 29.657 30.300 -0.864 0.000 0.872 195 R HN 0.170 nan 8.270 nan 0.000 0.471 196 A N 1.232 123.935 122.820 -0.194 0.000 2.067 196 A HA -0.055 4.263 4.320 -0.004 0.000 0.219 196 A C 0.741 178.309 177.584 -0.028 0.000 1.158 196 A CA 0.715 52.742 52.037 -0.017 0.000 0.661 196 A CB 0.019 19.033 19.000 0.023 0.000 0.801 196 A HN 0.035 nan 8.150 nan 0.000 0.452 197 R N -0.158 120.309 120.500 -0.056 0.000 2.490 197 R HA 0.467 4.805 4.340 -0.004 0.000 0.278 197 R C 0.273 176.543 176.300 -0.050 0.000 1.069 197 R CA 0.186 56.260 56.100 -0.043 0.000 1.080 197 R CB -0.126 30.150 30.300 -0.040 0.000 1.030 197 R HN 0.228 nan 8.270 nan 0.000 0.491 198 A N 2.005 124.797 122.820 -0.046 0.000 2.558 198 A HA 0.082 4.399 4.320 -0.004 0.000 0.262 198 A C 1.461 178.996 177.584 -0.082 0.000 1.049 198 A CA 0.838 52.837 52.037 -0.064 0.000 0.804 198 A CB -0.262 18.707 19.000 -0.050 0.000 0.957 198 A HN 0.865 nan 8.150 nan 0.000 0.520 199 A N 3.293 126.031 122.820 -0.138 0.000 1.933 199 A HA 0.160 4.477 4.320 -0.004 0.000 0.218 199 A C 2.134 179.629 177.584 -0.148 0.000 1.175 199 A CA 1.900 53.836 52.037 -0.168 0.000 0.628 199 A CB -0.438 18.362 19.000 -0.334 0.000 0.814 199 A HN 1.805 nan 8.150 nan 0.000 0.444 200 A N -1.376 121.320 122.820 -0.207 0.000 2.278 200 A HA 0.219 4.537 4.320 -0.004 0.000 0.212 200 A C 1.531 179.113 177.584 -0.003 0.000 1.213 200 A CA 0.604 52.593 52.037 -0.080 0.000 0.840 200 A CB -0.061 18.866 19.000 -0.123 0.000 0.866 200 A HN 0.360 nan 8.150 nan 0.000 0.489 201 E N -0.528 119.661 120.200 -0.017 0.000 2.447 201 E HA 0.194 4.541 4.350 -0.004 0.000 0.204 201 E C -0.213 176.391 176.600 0.007 0.000 0.977 201 E CA 0.376 56.773 56.400 -0.004 0.000 0.950 201 E CB 0.632 30.322 29.700 -0.017 0.000 0.975 201 E HN 0.374 nan 8.360 nan 0.000 0.496 202 S N -0.072 115.634 115.700 0.010 0.000 2.627 202 S HA 0.529 4.997 4.470 -0.004 0.000 0.283 202 S C -0.169 174.447 174.600 0.028 0.000 1.127 202 S CA -0.662 57.546 58.200 0.013 0.000 0.863 202 S CB 1.809 65.009 63.200 -0.001 0.000 1.121 202 S HN -0.012 nan 8.310 nan 0.000 0.479 203 I N 2.085 122.668 120.570 0.022 0.000 2.396 203 I HA 0.321 4.489 4.170 -0.004 0.000 0.289 203 I C -0.718 175.406 176.117 0.011 0.000 1.056 203 I CA 0.197 61.512 61.300 0.024 0.000 1.365 203 I CB 0.293 38.304 38.000 0.018 0.000 1.407 203 I HN 0.373 nan 8.210 nan 0.000 0.509 204 I N 8.866 129.443 120.570 0.011 0.000 2.437 204 I HA 0.310 4.478 4.170 -0.004 0.000 0.279 204 I C -2.424 173.684 176.117 -0.015 0.000 1.028 204 I CA -2.047 59.248 61.300 -0.009 0.000 1.142 204 I CB 1.434 39.422 38.000 -0.019 0.000 1.266 204 I HN 0.215 nan 8.210 nan 0.000 0.461 205 P HA 0.166 nan 4.420 nan 0.000 0.268 205 P C -0.141 177.138 177.300 -0.036 0.000 1.205 205 P CA 0.347 63.436 63.100 -0.019 0.000 0.771 205 P CB 1.145 32.836 31.700 -0.016 0.000 0.858 206 T N 0.233 114.764 114.554 -0.038 0.000 2.649 206 T HA 0.462 4.810 4.350 -0.004 0.000 0.305 206 T C -1.012 173.662 174.700 -0.043 0.000 1.409 206 T CA -0.367 61.702 62.100 -0.052 0.000 1.021 206 T CB 0.150 68.969 68.868 -0.081 0.000 1.726 206 T HN 0.375 nan 8.240 nan 0.000 0.475 207 T N 0.133 114.658 114.554 -0.049 0.000 2.913 207 T HA 0.611 4.958 4.350 -0.004 0.000 0.287 207 T C -0.068 174.602 174.700 -0.049 0.000 1.008 207 T CA -0.448 61.629 62.100 -0.038 0.000 1.067 207 T CB 1.210 70.062 68.868 -0.027 0.000 0.996 207 T HN 0.700 nan 8.240 nan 0.000 0.513 208 T N 0.268 114.803 114.554 -0.031 0.000 2.848 208 T HA 0.549 4.897 4.350 -0.004 0.000 0.285 208 T C 1.468 176.157 174.700 -0.017 0.000 0.995 208 T CA -0.091 61.994 62.100 -0.024 0.000 0.970 208 T CB 0.894 69.766 68.868 0.007 0.000 0.976 208 T HN 0.841 nan 8.240 nan 0.000 0.441 209 G N 2.483 111.273 108.800 -0.016 0.000 2.479 209 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.220 209 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.220 209 G C 1.602 176.493 174.900 -0.015 0.000 1.115 209 G CA 0.885 45.977 45.100 -0.013 0.000 0.757 209 G HN 0.957 nan 8.290 nan 0.000 0.560 210 A N 0.466 123.275 122.820 -0.017 0.000 2.067 210 A HA 0.539 4.857 4.320 -0.004 0.000 0.219 210 A C 1.789 179.347 177.584 -0.044 0.000 1.158 210 A CA 1.051 53.065 52.037 -0.038 0.000 0.661 210 A CB -0.377 18.592 19.000 -0.051 0.000 0.801 210 A HN 0.846 nan 8.150 nan 0.000 0.452 211 A N -0.208 122.594 122.820 -0.031 0.000 2.491 211 A HA 0.432 4.750 4.320 -0.004 0.000 0.261 211 A C 1.031 178.595 177.584 -0.033 0.000 1.101 211 A CA 0.633 52.652 52.037 -0.031 0.000 0.772 211 A CB -0.336 18.651 19.000 -0.022 0.000 1.043 211 A HN 0.553 nan 8.150 nan 0.000 0.501 212 K N 0.440 120.815 120.400 -0.041 0.000 3.495 212 K HA -0.330 3.987 4.320 -0.004 0.000 0.288 212 K C 1.370 177.946 176.600 -0.042 0.000 0.908 212 K CA 1.612 57.876 56.287 -0.040 0.000 1.231 212 K CB -1.873 30.610 32.500 -0.028 0.000 1.399 212 K HN 1.042 nan 8.250 nan 0.000 0.465 213 A N 1.237 124.033 122.820 -0.039 0.000 2.119 213 A HA 0.059 4.377 4.320 -0.004 0.000 0.217 213 A C 2.088 179.642 177.584 -0.049 0.000 1.153 213 A CA 1.463 53.479 52.037 -0.035 0.000 0.692 213 A CB -0.104 18.882 19.000 -0.024 0.000 0.799 213 A HN 0.132 nan 8.150 nan 0.000 0.458 214 V N -0.106 119.767 119.914 -0.069 0.000 2.469 214 V HA -0.286 3.832 4.120 -0.004 0.000 0.251 214 V C 2.967 179.013 176.094 -0.080 0.000 1.064 214 V CA 1.774 64.020 62.300 -0.089 0.000 1.066 214 V CB -1.021 30.727 31.823 -0.125 0.000 0.667 214 V HN 0.612 nan 8.190 nan 0.000 0.461 215 A N -0.461 122.317 122.820 -0.071 0.000 2.019 215 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 215 A C 2.168 179.723 177.584 -0.048 0.000 1.164 215 A CA 1.423 53.422 52.037 -0.064 0.000 0.644 215 A CB -0.445 18.522 19.000 -0.055 0.000 0.805 215 A HN 0.533 nan 8.150 nan 0.000 0.449 216 L N -0.395 120.803 121.223 -0.041 0.000 2.141 216 L HA -0.135 4.202 4.340 -0.004 0.000 0.209 216 L C 2.350 179.199 176.870 -0.035 0.000 1.094 216 L CA 1.566 56.386 54.840 -0.033 0.000 0.763 216 L CB -0.276 41.766 42.059 -0.028 0.000 0.908 216 L HN 0.496 nan 8.230 nan 0.000 0.437 217 V N -4.516 115.373 119.914 -0.043 0.000 3.621 217 V HA 0.190 4.308 4.120 -0.004 0.000 0.263 217 V C 0.873 176.941 176.094 -0.043 0.000 1.272 217 V CA 0.001 62.275 62.300 -0.042 0.000 1.080 217 V CB 0.383 32.177 31.823 -0.048 0.000 0.816 217 V HN 0.184 nan 8.190 nan 0.000 0.451 218 L N 1.272 122.463 121.223 -0.054 0.000 2.529 218 L HA 0.457 4.795 4.340 -0.004 0.000 0.246 218 L C -1.891 174.941 176.870 -0.063 0.000 1.394 218 L CA -1.355 53.451 54.840 -0.056 0.000 0.906 218 L CB 1.745 43.755 42.059 -0.083 0.000 1.170 218 L HN 0.041 nan 8.230 nan 0.000 0.501 219 P HA -0.216 nan 4.420 nan 0.000 0.217 219 P C 1.061 178.335 177.300 -0.045 0.000 1.148 219 P CA 1.347 64.426 63.100 -0.035 0.000 0.834 219 P CB 0.314 32.005 31.700 -0.015 0.000 0.783 220 E N -0.935 119.239 120.200 -0.044 0.000 2.333 220 E HA -0.086 4.261 4.350 -0.004 0.000 0.198 220 E C 1.307 177.811 176.600 -0.160 0.000 1.007 220 E CA 0.590 56.962 56.400 -0.047 0.000 0.845 220 E CB -0.374 29.359 29.700 0.055 0.000 0.766 220 E HN 0.339 nan 8.360 nan 0.000 0.507 221 L N 0.712 121.816 121.223 -0.199 0.000 2.628 221 L HA 0.122 4.460 4.340 -0.004 0.000 0.229 221 L C 0.772 177.567 176.870 -0.125 0.000 1.137 221 L CA -0.239 54.468 54.840 -0.222 0.000 0.909 221 L CB -0.011 41.896 42.059 -0.254 0.000 1.137 221 L HN -0.086 nan 8.230 nan 0.000 0.470 222 K N 1.055 121.403 120.400 -0.087 0.000 2.484 222 K HA 0.097 4.414 4.320 -0.004 0.000 0.280 222 K C 1.278 177.848 176.600 -0.050 0.000 1.013 222 K CA 0.995 57.247 56.287 -0.057 0.000 1.029 222 K CB 0.324 32.801 32.500 -0.039 0.000 0.902 222 K HN 0.237 nan 8.250 nan 0.000 0.481 223 G N 3.542 112.316 108.800 -0.043 0.000 2.175 223 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.265 223 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.265 223 G C 0.579 175.457 174.900 -0.036 0.000 0.979 223 G CA 0.878 45.958 45.100 -0.033 0.000 0.663 223 G HN 0.753 nan 8.290 nan 0.000 0.533 224 K N -0.896 119.473 120.400 -0.052 0.000 2.361 224 K HA 0.427 4.744 4.320 -0.004 0.000 0.194 224 K C 0.795 177.365 176.600 -0.049 0.000 1.032 224 K CA 0.302 56.558 56.287 -0.051 0.000 1.048 224 K CB 0.463 32.917 32.500 -0.078 0.000 0.842 224 K HN 0.414 nan 8.250 nan 0.000 0.526 225 L N 0.242 121.433 121.223 -0.054 0.000 2.350 225 L HA 0.448 4.785 4.340 -0.004 0.000 0.260 225 L C -0.613 176.233 176.870 -0.039 0.000 1.015 225 L CA -1.108 53.703 54.840 -0.050 0.000 0.821 225 L CB 1.811 43.827 42.059 -0.071 0.000 1.370 225 L HN -0.088 nan 8.230 nan 0.000 0.416 226 N N -0.459 118.222 118.700 -0.032 0.000 3.116 226 N HA 0.811 5.548 4.740 -0.004 0.000 0.244 226 N C -1.137 174.361 175.510 -0.020 0.000 1.485 226 N CA 0.280 53.315 53.050 -0.025 0.000 0.884 226 N CB 2.569 41.045 38.487 -0.019 0.000 1.415 226 N HN 0.863 nan 8.380 nan 0.000 0.524 227 G N -0.420 108.370 108.800 -0.016 0.000 2.325 227 G HA2 0.527 4.485 3.960 -0.004 0.000 0.295 227 G HA3 0.527 4.485 3.960 -0.004 0.000 0.295 227 G C -1.550 173.346 174.900 -0.007 0.000 1.274 227 G CA -0.056 45.038 45.100 -0.009 0.000 0.857 227 G HN 0.767 nan 8.290 nan 0.000 0.499 228 M N -1.522 118.078 119.600 -0.001 0.000 2.924 228 M HA 0.902 5.379 4.480 -0.004 0.000 0.271 228 M C -0.907 175.399 176.300 0.009 0.000 1.280 228 M CA -0.994 54.305 55.300 -0.002 0.000 0.813 228 M CB 1.696 34.294 32.600 -0.004 0.000 1.658 228 M HN 1.767 nan 8.290 nan 0.000 0.467 229 A N 1.330 124.150 122.820 0.001 0.000 2.384 229 A HA 0.940 5.258 4.320 -0.004 0.000 0.312 229 A C -1.060 176.529 177.584 0.009 0.000 1.113 229 A CA -0.850 51.195 52.037 0.014 0.000 0.779 229 A CB 2.011 20.994 19.000 -0.030 0.000 1.307 229 A HN 0.845 nan 8.150 nan 0.000 0.436 230 M N 2.463 122.083 119.600 0.033 0.000 2.035 230 M HA 0.319 4.797 4.480 -0.004 0.000 0.286 230 M C -0.736 175.596 176.300 0.054 0.000 0.907 230 M CA -0.400 54.917 55.300 0.028 0.000 0.935 230 M CB 1.142 33.758 32.600 0.027 0.000 1.557 230 M HN 0.618 nan 8.290 nan 0.000 0.426 231 R N 2.066 122.590 120.500 0.040 0.000 2.389 231 R HA 0.628 4.965 4.340 -0.004 0.000 0.295 231 R C -0.070 176.285 176.300 0.092 0.000 1.075 231 R CA -0.173 55.975 56.100 0.079 0.000 1.005 231 R CB 0.923 31.252 30.300 0.048 0.000 0.987 231 R HN 0.599 nan 8.270 nan 0.000 0.452 232 V N 0.330 120.316 119.914 0.121 0.000 3.141 232 V HA 0.587 4.704 4.120 -0.004 0.000 0.312 232 V C -2.491 173.710 176.094 0.180 0.000 1.157 232 V CA -2.613 59.755 62.300 0.112 0.000 1.041 232 V CB 2.524 34.389 31.823 0.070 0.000 1.071 232 V HN 0.449 nan 8.190 nan 0.000 0.441 233 P HA 0.256 nan 4.420 nan 0.000 0.225 233 P C -0.407 176.988 177.300 0.158 0.000 1.768 233 P CA 0.372 63.633 63.100 0.268 0.000 0.943 233 P CB -0.662 31.138 31.700 0.166 0.000 1.936 234 T N -2.852 111.678 114.554 -0.040 0.000 2.893 234 T HA 0.450 4.798 4.350 -0.004 0.000 0.293 234 T C -2.376 171.897 174.700 -0.710 0.000 1.027 234 T CA -2.447 59.520 62.100 -0.221 0.000 0.988 234 T CB 2.544 71.331 68.868 -0.134 0.000 1.043 234 T HN -0.152 nan 8.240 nan 0.000 0.461 235 P HA 0.169 nan 4.420 nan 0.000 0.240 235 P C -0.118 176.902 177.300 -0.466 0.000 1.190 235 P CA 0.369 62.986 63.100 -0.804 0.000 0.781 235 P CB 0.149 31.661 31.700 -0.312 0.000 0.931 236 N N -1.338 117.161 118.700 -0.335 0.000 2.935 236 N HA 0.336 5.073 4.740 -0.004 0.000 0.248 236 N C -1.924 173.465 175.510 -0.201 0.000 1.276 236 N CA -0.278 52.634 53.050 -0.230 0.000 0.906 236 N CB 1.207 39.590 38.487 -0.174 0.000 1.564 236 N HN -0.282 nan 8.380 nan 0.000 0.500 237 V N 0.144 119.928 119.914 -0.215 0.000 3.256 237 V HA -0.020 4.098 4.120 -0.004 0.000 0.469 237 V C -0.782 175.125 176.094 -0.312 0.000 0.682 237 V CA -0.028 62.147 62.300 -0.208 0.000 2.010 237 V CB -1.258 30.523 31.823 -0.071 0.000 2.471 237 V HN 0.825 nan 8.190 nan 0.000 0.498 238 S N 1.791 117.176 115.700 -0.526 0.000 2.685 238 S HA 0.927 5.395 4.470 -0.004 0.000 0.282 238 S C -0.746 173.597 174.600 -0.428 0.000 1.159 238 S CA -0.287 57.525 58.200 -0.647 0.000 0.833 238 S CB 2.539 64.969 63.200 -1.282 0.000 1.151 238 S HN 1.851 nan 8.310 nan 0.000 0.485 239 V N 1.522 121.330 119.914 -0.177 0.000 2.777 239 V HA 0.596 4.714 4.120 -0.004 0.000 0.306 239 V C -1.349 174.776 176.094 0.051 0.000 1.112 239 V CA -0.426 61.791 62.300 -0.138 0.000 0.917 239 V CB 1.735 33.119 31.823 -0.733 0.000 1.018 239 V HN 0.705 nan 8.190 nan 0.000 0.426 240 V N 5.301 125.292 119.914 0.127 0.000 2.509 240 V HA 0.509 4.626 4.120 -0.004 0.000 0.284 240 V C -0.423 175.672 176.094 0.002 0.000 1.047 240 V CA -0.166 62.200 62.300 0.109 0.000 0.952 240 V CB 1.813 33.727 31.823 0.151 0.000 0.988 240 V HN 0.970 nan 8.190 nan 0.000 0.469 241 D N 4.379 124.788 120.400 0.016 0.000 2.440 241 D HA 0.374 5.012 4.640 -0.004 0.000 0.252 241 D C -1.070 175.257 176.300 0.044 0.000 1.180 241 D CA -0.378 53.612 54.000 -0.017 0.000 0.894 241 D CB 1.429 42.201 40.800 -0.048 0.000 1.111 241 D HN 0.335 nan 8.370 nan 0.000 0.544 242 L N 4.187 125.470 121.223 0.100 0.000 2.307 242 L HA 0.629 4.966 4.340 -0.004 0.000 0.284 242 L C -1.452 175.464 176.870 0.076 0.000 1.023 242 L CA -0.593 54.318 54.840 0.118 0.000 0.810 242 L CB 1.774 43.982 42.059 0.249 0.000 1.231 242 L HN 0.182 nan 8.230 nan 0.000 0.423 243 V N 5.323 125.264 119.914 0.045 0.000 2.409 243 V HA 0.893 5.011 4.120 -0.004 0.000 0.291 243 V C 0.008 176.122 176.094 0.034 0.000 1.020 243 V CA -0.079 62.239 62.300 0.030 0.000 0.848 243 V CB 1.014 32.844 31.823 0.012 0.000 0.990 243 V HN 1.009 nan 8.190 nan 0.000 0.430 244 A N 4.177 127.022 122.820 0.041 0.000 2.454 244 A HA 0.862 5.179 4.320 -0.004 0.000 0.302 244 A C -0.769 176.836 177.584 0.035 0.000 1.079 244 A CA -0.690 51.372 52.037 0.042 0.000 0.731 244 A CB 1.661 20.702 19.000 0.068 0.000 1.299 244 A HN 0.599 nan 8.150 nan 0.000 0.413 245 E N 1.277 121.497 120.200 0.033 0.000 2.197 245 E HA 0.506 4.853 4.350 -0.004 0.000 0.281 245 E C -0.874 175.757 176.600 0.050 0.000 0.995 245 E CA -0.109 56.309 56.400 0.029 0.000 0.808 245 E CB 1.375 31.089 29.700 0.023 0.000 1.093 245 E HN 0.557 nan 8.360 nan 0.000 0.394 246 L N 1.871 123.122 121.223 0.047 0.000 2.332 246 L HA 0.327 4.664 4.340 -0.004 0.000 0.269 246 L C 1.552 178.464 176.870 0.070 0.000 1.016 246 L CA -0.598 54.290 54.840 0.080 0.000 0.809 246 L CB 1.078 43.178 42.059 0.069 0.000 1.280 246 L HN 0.499 nan 8.230 nan 0.000 0.447 247 E N 0.237 120.494 120.200 0.096 0.000 2.051 247 E HA -0.047 4.301 4.350 -0.004 0.000 0.189 247 E C -0.239 176.399 176.600 0.063 0.000 0.979 247 E CA 0.922 57.365 56.400 0.071 0.000 0.803 247 E CB 0.330 30.071 29.700 0.069 0.000 0.761 247 E HN 0.305 nan 8.360 nan 0.000 0.451 248 K N 1.391 121.848 120.400 0.095 0.000 2.118 248 K HA 0.161 4.479 4.320 -0.004 0.000 0.267 248 K C -0.540 176.075 176.600 0.026 0.000 0.991 248 K CA -0.286 56.052 56.287 0.085 0.000 0.916 248 K CB 1.175 33.772 32.500 0.162 0.000 1.041 248 K HN -0.042 nan 8.250 nan 0.000 0.455 249 E N 1.547 121.750 120.200 0.005 0.000 2.344 249 E HA 0.292 4.639 4.350 -0.004 0.000 0.270 249 E C -0.587 175.962 176.600 -0.085 0.000 1.021 249 E CA -0.562 55.816 56.400 -0.036 0.000 0.887 249 E CB 0.486 30.174 29.700 -0.019 0.000 0.997 249 E HN 0.358 nan 8.360 nan 0.000 0.429 250 V N 0.897 120.719 119.914 -0.154 0.000 3.160 250 V HA 0.741 4.859 4.120 -0.004 0.000 0.310 250 V C -0.203 175.793 176.094 -0.163 0.000 1.181 250 V CA -0.313 61.843 62.300 -0.239 0.000 1.047 250 V CB 1.507 32.993 31.823 -0.563 0.000 1.068 250 V HN 0.829 nan 8.190 nan 0.000 0.441 251 T N -1.831 112.636 114.554 -0.146 0.000 2.942 251 T HA 0.598 4.945 4.350 -0.004 0.000 0.289 251 T C 0.862 175.504 174.700 -0.096 0.000 1.044 251 T CA -0.013 62.033 62.100 -0.090 0.000 1.023 251 T CB 1.562 70.401 68.868 -0.048 0.000 1.123 251 T HN 0.710 nan 8.240 nan 0.000 0.512 252 V N 1.339 121.218 119.914 -0.058 0.000 2.287 252 V HA -0.156 3.961 4.120 -0.004 0.000 0.248 252 V C 2.723 178.812 176.094 -0.009 0.000 1.053 252 V CA 2.256 64.534 62.300 -0.036 0.000 1.027 252 V CB -1.077 30.735 31.823 -0.018 0.000 0.646 252 V HN 0.923 nan 8.190 nan 0.000 0.447 253 E N 0.128 120.328 120.200 0.000 0.000 2.097 253 E HA -0.244 4.104 4.350 -0.004 0.000 0.196 253 E C 2.158 178.777 176.600 0.032 0.000 1.000 253 E CA 1.696 58.110 56.400 0.023 0.000 0.804 253 E CB -0.289 29.421 29.700 0.017 0.000 0.740 253 E HN 0.704 nan 8.360 nan 0.000 0.454 254 E N -0.244 119.962 120.200 0.010 0.000 2.072 254 E HA -0.104 4.243 4.350 -0.004 0.000 0.190 254 E C 2.104 178.778 176.600 0.124 0.000 0.982 254 E CA 1.003 57.434 56.400 0.052 0.000 0.803 254 E CB 0.034 29.739 29.700 0.008 0.000 0.755 254 E HN 0.050 nan 8.360 nan 0.000 0.453 255 V N 1.753 121.665 119.914 -0.002 0.000 2.261 255 V HA -0.310 3.808 4.120 -0.004 0.000 0.246 255 V C 1.843 178.042 176.094 0.174 0.000 1.047 255 V CA 2.079 64.428 62.300 0.082 0.000 1.015 255 V CB -0.653 31.139 31.823 -0.052 0.000 0.642 255 V HN 0.294 nan 8.190 nan 0.000 0.446 256 N N 0.004 118.783 118.700 0.132 0.000 2.166 256 N HA -0.162 4.575 4.740 -0.004 0.000 0.186 256 N C 1.906 177.462 175.510 0.078 0.000 1.019 256 N CA 1.163 54.339 53.050 0.210 0.000 0.856 256 N CB -0.259 38.376 38.487 0.247 0.000 0.993 256 N HN 0.497 nan 8.380 nan 0.000 0.426 257 A N 1.090 123.936 122.820 0.045 0.000 1.933 257 A HA -0.019 4.299 4.320 -0.004 0.000 0.218 257 A C 2.295 179.862 177.584 -0.029 0.000 1.175 257 A CA 1.647 53.666 52.037 -0.031 0.000 0.628 257 A CB -0.699 18.310 19.000 0.015 0.000 0.814 257 A HN 0.360 nan 8.150 nan 0.000 0.444 258 A N -0.254 122.614 122.820 0.080 0.000 1.898 258 A HA 0.014 4.332 4.320 -0.004 0.000 0.216 258 A C 2.166 179.765 177.584 0.025 0.000 1.181 258 A CA 1.387 53.461 52.037 0.061 0.000 0.620 258 A CB -0.563 18.522 19.000 0.141 0.000 0.819 258 A HN 0.462 nan 8.150 nan 0.000 0.442 259 L N -0.608 120.659 121.223 0.072 0.000 2.017 259 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 259 L C 2.655 179.502 176.870 -0.038 0.000 1.073 259 L CA 1.982 56.874 54.840 0.087 0.000 0.745 259 L CB -0.453 41.727 42.059 0.202 0.000 0.894 259 L HN 0.458 nan 8.230 nan 0.000 0.432 260 K N 0.373 120.564 120.400 -0.349 0.000 2.097 260 K HA -0.193 4.125 4.320 -0.004 0.000 0.206 260 K C 2.128 178.574 176.600 -0.256 0.000 1.049 260 K CA 1.337 57.229 56.287 -0.657 0.000 0.933 260 K CB -0.066 31.720 32.500 -1.190 0.000 0.717 260 K HN 0.272 nan 8.250 nan 0.000 0.442 261 A N 1.027 123.747 122.820 -0.167 0.000 1.902 261 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 261 A C 2.322 179.875 177.584 -0.052 0.000 1.181 261 A CA 1.833 53.816 52.037 -0.091 0.000 0.623 261 A CB -0.782 18.178 19.000 -0.066 0.000 0.818 261 A HN 0.479 nan 8.150 nan 0.000 0.443 262 A N -0.232 122.568 122.820 -0.033 0.000 1.930 262 A HA 0.198 4.515 4.320 -0.004 0.000 0.217 262 A C 2.467 180.058 177.584 0.012 0.000 1.175 262 A CA 1.931 53.965 52.037 -0.005 0.000 0.627 262 A CB -0.912 18.098 19.000 0.017 0.000 0.815 262 A HN 1.034 nan 8.150 nan 0.000 0.443 263 A N -0.309 122.522 122.820 0.019 0.000 1.933 263 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 263 A C 1.871 179.472 177.584 0.028 0.000 1.175 263 A CA 1.639 53.705 52.037 0.048 0.000 0.628 263 A CB -0.374 18.685 19.000 0.097 0.000 0.814 263 A HN 0.621 nan 8.150 nan 0.000 0.444 264 E N -1.026 119.173 120.200 -0.001 0.000 2.442 264 E HA 0.149 4.496 4.350 -0.004 0.000 0.195 264 E C 1.477 178.075 176.600 -0.003 0.000 1.030 264 E CA 0.235 56.633 56.400 -0.003 0.000 0.869 264 E CB 0.182 29.869 29.700 -0.021 0.000 0.857 264 E HN 0.583 nan 8.360 nan 0.000 0.505 265 G N 1.431 110.227 108.800 -0.006 0.000 3.345 265 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.202 265 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.202 265 G C 0.899 175.799 174.900 -0.000 0.000 1.740 265 G CA 0.194 45.291 45.100 -0.006 0.000 0.806 265 G HN 0.195 nan 8.290 nan 0.000 0.718 266 E N 0.080 120.278 120.200 -0.003 0.000 2.147 266 E HA -0.141 4.206 4.350 -0.004 0.000 0.199 266 E C 1.824 178.426 176.600 0.004 0.000 1.005 266 E CA 1.177 57.576 56.400 -0.002 0.000 0.810 266 E CB -0.281 29.414 29.700 -0.007 0.000 0.736 266 E HN 0.295 nan 8.360 nan 0.000 0.460 267 L N 0.821 122.050 121.223 0.011 0.000 2.741 267 L HA 0.189 4.526 4.340 -0.004 0.000 0.237 267 L C 0.662 177.548 176.870 0.027 0.000 1.178 267 L CA -0.477 54.374 54.840 0.019 0.000 0.973 267 L CB 0.214 42.292 42.059 0.032 0.000 1.255 267 L HN 0.015 nan 8.230 nan 0.000 0.498 268 K N 0.599 121.013 120.400 0.022 0.000 2.484 268 K HA 0.171 4.489 4.320 -0.004 0.000 0.280 268 K C 1.252 177.867 176.600 0.026 0.000 1.013 268 K CA 1.158 57.461 56.287 0.027 0.000 1.029 268 K CB 0.329 32.841 32.500 0.020 0.000 0.902 268 K HN 0.222 nan 8.250 nan 0.000 0.481 269 G N 3.699 112.518 108.800 0.032 0.000 2.268 269 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.240 269 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.240 269 G C 0.580 175.497 174.900 0.029 0.000 1.010 269 G CA 0.231 45.347 45.100 0.026 0.000 0.618 269 G HN 0.532 nan 8.290 nan 0.000 0.516 270 I N -0.484 120.107 120.570 0.034 0.000 3.132 270 I HA 0.425 4.592 4.170 -0.004 0.000 0.255 270 I C 1.001 177.157 176.117 0.064 0.000 1.118 270 I CA 0.417 61.739 61.300 0.037 0.000 1.463 270 I CB -0.610 37.401 38.000 0.018 0.000 1.356 270 I HN 0.249 nan 8.210 nan 0.000 0.463 271 L N 1.218 122.485 121.223 0.074 0.000 2.317 271 L HA 0.741 5.079 4.340 -0.004 0.000 0.281 271 L C -0.278 176.659 176.870 0.113 0.000 1.024 271 L CA -0.176 54.728 54.840 0.107 0.000 0.810 271 L CB 1.278 43.407 42.059 0.118 0.000 1.240 271 L HN 0.168 nan 8.230 nan 0.000 0.427 272 A N 4.092 126.995 122.820 0.138 0.000 2.435 272 A HA 0.724 5.042 4.320 -0.004 0.000 0.296 272 A C -2.008 175.709 177.584 0.222 0.000 1.147 272 A CA -0.481 51.653 52.037 0.162 0.000 0.775 272 A CB 1.172 20.263 19.000 0.151 0.000 1.340 272 A HN 0.750 nan 8.150 nan 0.000 0.427 273 Y N 0.438 120.782 120.300 0.075 0.000 2.354 273 Y HA 0.590 5.138 4.550 -0.004 0.000 0.330 273 Y C -0.377 175.573 175.900 0.084 0.000 1.011 273 Y CA -0.197 57.942 58.100 0.066 0.000 1.099 273 Y CB 1.884 40.370 38.460 0.043 0.000 1.179 273 Y HN 0.781 nan 8.280 nan 0.000 0.442 274 S N 4.358 119.887 115.700 -0.284 0.000 2.532 274 S HA 0.400 4.867 4.470 -0.004 0.000 0.299 274 S C -0.462 173.963 174.600 -0.291 0.000 1.105 274 S CA -0.573 57.538 58.200 -0.147 0.000 1.018 274 S CB 1.326 64.570 63.200 0.073 0.000 1.021 274 S HN 0.891 nan 8.310 nan 0.000 0.483 275 E N 1.963 122.076 120.200 -0.145 0.000 2.499 275 E HA 0.163 4.511 4.350 -0.004 0.000 0.199 275 E C -0.375 176.211 176.600 -0.024 0.000 1.016 275 E CA -0.149 56.195 56.400 -0.094 0.000 0.933 275 E CB 0.470 30.169 29.700 -0.003 0.000 1.050 275 E HN 0.575 nan 8.360 nan 0.000 0.462 276 E N 1.942 122.137 120.200 -0.009 0.000 2.277 276 E HA 0.162 4.509 4.350 -0.004 0.000 0.274 276 E C -2.226 174.394 176.600 0.033 0.000 1.022 276 E CA -2.287 54.115 56.400 0.002 0.000 0.853 276 E CB 1.091 30.777 29.700 -0.023 0.000 1.086 276 E HN -0.034 nan 8.360 nan 0.000 0.397 277 P HA 0.234 nan 4.420 nan 0.000 0.225 277 P C -0.287 177.044 177.300 0.053 0.000 1.830 277 P CA 0.043 63.177 63.100 0.056 0.000 1.051 277 P CB 0.003 31.722 31.700 0.033 0.000 1.929 278 L N 1.808 123.081 121.223 0.082 0.000 2.416 278 L HA 0.647 4.984 4.340 -0.004 0.000 0.263 278 L C 0.995 177.877 176.870 0.020 0.000 1.065 278 L CA -1.188 53.639 54.840 -0.020 0.000 0.798 278 L CB 1.300 43.264 42.059 -0.158 0.000 1.267 278 L HN 0.044 nan 8.230 nan 0.000 0.467 279 V N -3.200 116.623 119.914 -0.152 0.000 3.126 279 V HA 0.381 4.498 4.120 -0.004 0.000 0.314 279 V C 0.844 176.674 176.094 -0.440 0.000 1.138 279 V CA -0.033 62.189 62.300 -0.129 0.000 1.034 279 V CB 1.448 33.264 31.823 -0.012 0.000 1.075 279 V HN 0.899 nan 8.190 nan 0.000 0.442 280 S N 0.613 116.128 115.700 -0.309 0.000 2.380 280 S HA -0.223 4.245 4.470 -0.004 0.000 0.229 280 S C 1.754 176.229 174.600 -0.208 0.000 1.043 280 S CA 1.707 59.731 58.200 -0.294 0.000 1.038 280 S CB -0.729 62.516 63.200 0.075 0.000 0.872 280 S HN 0.813 nan 8.310 nan 0.000 0.456 281 R N 1.566 121.971 120.500 -0.158 0.000 2.159 281 R HA -0.033 4.304 4.340 -0.004 0.000 0.237 281 R C 1.519 177.705 176.300 -0.191 0.000 1.131 281 R CA 1.363 57.377 56.100 -0.142 0.000 0.982 281 R CB -0.992 29.241 30.300 -0.110 0.000 0.868 281 R HN 0.579 nan 8.270 nan 0.000 0.453 282 D N -0.508 119.722 120.400 -0.284 0.000 2.264 282 D HA -0.141 4.496 4.640 -0.004 0.000 0.208 282 D C 0.981 176.950 176.300 -0.553 0.000 0.966 282 D CA 1.056 54.807 54.000 -0.415 0.000 0.864 282 D CB -0.064 40.417 40.800 -0.532 0.000 0.933 282 D HN 0.315 nan 8.370 nan 0.000 0.499 283 Y N 0.005 120.101 120.300 -0.340 0.000 2.468 283 Y HA 0.119 4.667 4.550 -0.004 0.000 0.268 283 Y C 0.583 176.401 175.900 -0.136 0.000 1.177 283 Y CA -0.655 57.291 58.100 -0.257 0.000 1.265 283 Y CB -0.124 38.142 38.460 -0.323 0.000 1.103 283 Y HN -0.223 nan 8.280 nan 0.000 0.522 284 N N 0.855 119.531 118.700 -0.040 0.000 2.438 284 N HA 0.270 5.007 4.740 -0.004 0.000 0.267 284 N C 0.995 176.536 175.510 0.053 0.000 1.222 284 N CA 1.505 54.561 53.050 0.010 0.000 0.930 284 N CB 0.354 38.812 38.487 -0.048 0.000 1.083 284 N HN 0.495 nan 8.380 nan 0.000 0.476 285 G N 1.520 110.398 108.800 0.130 0.000 2.194 285 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.236 285 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.236 285 G C 0.198 175.092 174.900 -0.011 0.000 0.987 285 G CA 0.190 45.332 45.100 0.069 0.000 0.635 285 G HN 0.838 nan 8.290 nan 0.000 0.520 286 S N 0.944 116.657 115.700 0.021 0.000 2.546 286 S HA 0.413 4.881 4.470 -0.004 0.000 0.290 286 S C 1.812 176.387 174.600 -0.042 0.000 1.290 286 S CA 1.419 59.632 58.200 0.022 0.000 1.069 286 S CB 0.780 64.081 63.200 0.169 0.000 0.846 286 S HN 1.249 nan 8.310 nan 0.000 0.495 287 T N 1.961 116.427 114.554 -0.147 0.000 3.060 287 T HA 0.175 4.522 4.350 -0.004 0.000 0.249 287 T C 0.833 175.466 174.700 -0.111 0.000 1.079 287 T CA 0.297 62.205 62.100 -0.320 0.000 1.013 287 T CB -0.646 67.834 68.868 -0.646 0.000 0.975 287 T HN 0.658 nan 8.240 nan 0.000 0.518 288 V N -0.121 119.789 119.914 -0.006 0.000 3.185 288 V HA 0.454 4.571 4.120 -0.004 0.000 0.305 288 V C 1.285 177.434 176.094 0.092 0.000 1.090 288 V CA -0.280 62.050 62.300 0.049 0.000 1.107 288 V CB 0.895 32.766 31.823 0.080 0.000 1.061 288 V HN 0.205 nan 8.190 nan 0.000 0.480 289 S N 0.553 116.307 115.700 0.089 0.000 2.446 289 S HA 0.136 4.603 4.470 -0.004 0.000 0.225 289 S C 0.837 175.510 174.600 0.122 0.000 1.016 289 S CA 1.039 59.301 58.200 0.103 0.000 0.943 289 S CB -0.057 63.177 63.200 0.057 0.000 0.786 289 S HN 1.057 nan 8.310 nan 0.000 0.508 290 S N 0.514 116.293 115.700 0.131 0.000 2.584 290 S HA 0.426 4.893 4.470 -0.004 0.000 0.280 290 S C -1.421 173.261 174.600 0.136 0.000 1.162 290 S CA -0.552 57.735 58.200 0.145 0.000 0.951 290 S CB 1.451 64.755 63.200 0.174 0.000 1.108 290 S HN 0.055 nan 8.310 nan 0.000 0.464 291 T N 5.576 120.199 114.554 0.116 0.000 2.833 291 T HA 0.416 4.763 4.350 -0.004 0.000 0.297 291 T C -0.084 174.637 174.700 0.037 0.000 1.015 291 T CA -0.536 61.633 62.100 0.116 0.000 0.963 291 T CB 0.391 69.379 68.868 0.201 0.000 0.955 291 T HN 0.553 nan 8.240 nan 0.000 0.449 292 I N 2.983 123.543 120.570 -0.017 0.000 2.683 292 I HA 0.055 4.223 4.170 -0.004 0.000 0.286 292 I C 0.829 176.858 176.117 -0.145 0.000 1.175 292 I CA -0.200 61.007 61.300 -0.155 0.000 1.429 292 I CB 0.035 37.975 38.000 -0.100 0.000 1.371 292 I HN 0.713 nan 8.210 nan 0.000 0.569 293 D N 5.243 125.543 120.400 -0.165 0.000 2.494 293 D HA 0.397 5.034 4.640 -0.004 0.000 0.217 293 D C 1.132 177.335 176.300 -0.163 0.000 1.153 293 D CA -0.143 53.818 54.000 -0.065 0.000 0.954 293 D CB 0.824 41.567 40.800 -0.094 0.000 1.034 293 D HN 0.629 nan 8.370 nan 0.000 0.518 294 A N 3.588 126.241 122.820 -0.278 0.000 2.024 294 A HA -0.143 4.174 4.320 -0.004 0.000 0.220 294 A C 2.006 179.523 177.584 -0.112 0.000 1.164 294 A CA 0.870 52.744 52.037 -0.271 0.000 0.643 294 A CB -0.434 18.228 19.000 -0.564 0.000 0.806 294 A HN 0.689 nan 8.150 nan 0.000 0.451 295 L N -0.424 120.751 121.223 -0.081 0.000 2.275 295 L HA -0.113 4.224 4.340 -0.004 0.000 0.215 295 L C 2.251 179.100 176.870 -0.035 0.000 1.119 295 L CA 1.219 56.039 54.840 -0.033 0.000 0.790 295 L CB -0.194 41.861 42.059 -0.006 0.000 0.919 295 L HN 0.297 nan 8.230 nan 0.000 0.443 296 S N -1.651 114.013 115.700 -0.058 0.000 2.528 296 S HA 0.006 4.473 4.470 -0.004 0.000 0.219 296 S C 0.872 175.430 174.600 -0.069 0.000 0.985 296 S CA 0.031 58.190 58.200 -0.069 0.000 0.914 296 S CB -0.085 63.049 63.200 -0.109 0.000 0.776 296 S HN 0.337 nan 8.310 nan 0.000 0.526 297 T N 4.644 119.159 114.554 -0.065 0.000 2.902 297 T HA 0.315 4.662 4.350 -0.004 0.000 0.301 297 T C -0.047 174.631 174.700 -0.036 0.000 1.012 297 T CA 0.470 62.539 62.100 -0.051 0.000 1.151 297 T CB -0.034 68.817 68.868 -0.029 0.000 0.946 297 T HN 0.402 nan 8.240 nan 0.000 0.542 298 M N 1.145 120.723 119.600 -0.037 0.000 2.575 298 M HA 0.856 5.334 4.480 -0.004 0.000 0.284 298 M C -1.665 174.614 176.300 -0.035 0.000 1.253 298 M CA -1.205 54.076 55.300 -0.032 0.000 0.861 298 M CB 2.088 34.671 32.600 -0.028 0.000 1.733 298 M HN 0.195 nan 8.290 nan 0.000 0.462 299 V N 2.266 122.158 119.914 -0.036 0.000 2.925 299 V HA 0.644 4.762 4.120 -0.004 0.000 0.311 299 V C -1.037 175.037 176.094 -0.034 0.000 1.104 299 V CA -0.652 61.622 62.300 -0.043 0.000 0.954 299 V CB 2.475 34.260 31.823 -0.064 0.000 1.022 299 V HN 0.737 nan 8.190 nan 0.000 0.427 300 I N 2.456 123.008 120.570 -0.031 0.000 2.465 300 I HA 0.494 4.661 4.170 -0.004 0.000 0.291 300 I C 0.251 176.354 176.117 -0.024 0.000 1.014 300 I CA -0.277 61.008 61.300 -0.023 0.000 1.093 300 I CB 1.510 39.500 38.000 -0.017 0.000 1.267 300 I HN 0.742 nan 8.210 nan 0.000 0.431 301 D N 4.564 124.951 120.400 -0.022 0.000 2.983 301 D HA -0.201 4.436 4.640 -0.004 0.000 0.225 301 D C 1.368 177.652 176.300 -0.027 0.000 1.174 301 D CA 1.600 55.588 54.000 -0.020 0.000 0.831 301 D CB -1.062 39.729 40.800 -0.014 0.000 1.104 301 D HN 1.124 nan 8.370 nan 0.000 0.421 302 G N -0.679 108.098 108.800 -0.038 0.000 2.186 302 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.266 302 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.266 302 G C 1.220 176.083 174.900 -0.062 0.000 0.982 302 G CA 1.282 46.348 45.100 -0.056 0.000 0.670 302 G HN 0.433 nan 8.290 nan 0.000 0.533 303 K N -1.350 119.025 120.400 -0.043 0.000 2.474 303 K HA 0.335 4.653 4.320 -0.004 0.000 0.202 303 K C 1.090 177.676 176.600 -0.024 0.000 1.248 303 K CA 0.176 56.445 56.287 -0.031 0.000 0.946 303 K CB 0.350 32.843 32.500 -0.013 0.000 1.102 303 K HN 0.519 nan 8.250 nan 0.000 0.541 304 M N 1.976 121.562 119.600 -0.023 0.000 2.180 304 M HA 0.276 4.753 4.480 -0.004 0.000 0.350 304 M C -1.199 175.088 176.300 -0.022 0.000 1.125 304 M CA -0.474 54.818 55.300 -0.013 0.000 1.031 304 M CB 1.473 34.068 32.600 -0.009 0.000 1.623 304 M HN -0.199 nan 8.290 nan 0.000 0.451 305 V N 5.520 125.427 119.914 -0.011 0.000 2.823 305 V HA 0.606 4.723 4.120 -0.004 0.000 0.312 305 V C -1.384 174.712 176.094 0.004 0.000 1.072 305 V CA -0.673 61.618 62.300 -0.016 0.000 0.937 305 V CB 2.330 34.139 31.823 -0.024 0.000 1.013 305 V HN 0.932 nan 8.190 nan 0.000 0.430 306 K N 4.528 124.923 120.400 -0.009 0.000 2.323 306 K HA 0.771 5.089 4.320 -0.004 0.000 0.259 306 K C -1.957 174.625 176.600 -0.030 0.000 0.947 306 K CA -0.519 55.762 56.287 -0.010 0.000 0.819 306 K CB 1.947 34.431 32.500 -0.027 0.000 1.109 306 K HN 0.551 nan 8.250 nan 0.000 0.429 307 V N 4.388 124.285 119.914 -0.028 0.000 2.588 307 V HA 0.408 4.526 4.120 -0.004 0.000 0.304 307 V C -0.795 175.166 176.094 -0.221 0.000 1.042 307 V CA -0.907 61.309 62.300 -0.139 0.000 0.877 307 V CB 1.935 33.665 31.823 -0.155 0.000 0.996 307 V HN 0.542 nan 8.190 nan 0.000 0.425 308 V N 3.264 122.991 119.914 -0.311 0.000 2.555 308 V HA 0.750 4.867 4.120 -0.004 0.000 0.302 308 V C -0.145 175.667 176.094 -0.470 0.000 1.038 308 V CA -0.258 61.833 62.300 -0.348 0.000 0.887 308 V CB 2.019 33.641 31.823 -0.335 0.000 0.991 308 V HN 0.868 nan 8.190 nan 0.000 0.434 309 S N 3.427 118.867 115.700 -0.435 0.000 2.575 309 S HA 0.630 5.097 4.470 -0.004 0.000 0.278 309 S C -1.490 172.980 174.600 -0.216 0.000 1.139 309 S CA -0.595 57.401 58.200 -0.341 0.000 0.954 309 S CB 0.859 63.900 63.200 -0.266 0.000 1.054 309 S HN 0.550 nan 8.310 nan 0.000 0.483 310 W N 3.925 125.102 121.300 -0.204 0.000 2.303 310 W HA 0.614 5.272 4.660 -0.004 0.000 0.334 310 W C -0.309 176.213 176.519 0.004 0.000 1.197 310 W CA -0.421 56.752 57.345 -0.286 0.000 1.262 310 W CB 0.716 29.534 29.460 -1.071 0.000 1.153 310 W HN 0.688 nan 8.180 nan 0.000 0.596 311 Y N -0.427 119.926 120.300 0.089 0.000 2.480 311 Y HA 0.233 4.781 4.550 -0.004 0.000 0.329 311 Y C -0.941 175.004 175.900 0.075 0.000 1.127 311 Y CA -1.675 56.467 58.100 0.071 0.000 1.037 311 Y CB 0.925 39.426 38.460 0.068 0.000 1.320 311 Y HN 0.276 nan 8.280 nan 0.000 0.446 312 D N 4.062 124.546 120.400 0.140 0.000 2.359 312 D HA -0.004 4.633 4.640 -0.004 0.000 0.250 312 D C 0.706 177.060 176.300 0.089 0.000 1.264 312 D CA 0.076 54.113 54.000 0.062 0.000 0.911 312 D CB 0.586 41.457 40.800 0.118 0.000 1.056 312 D HN 0.853 nan 8.370 nan 0.000 0.499 313 N N 3.527 122.182 118.700 -0.074 0.000 2.272 313 N HA -0.204 4.534 4.740 -0.004 0.000 0.185 313 N C 0.843 176.436 175.510 0.138 0.000 1.014 313 N CA 0.993 54.068 53.050 0.041 0.000 0.870 313 N CB 0.046 38.417 38.487 -0.193 0.000 0.975 313 N HN 0.554 nan 8.380 nan 0.000 0.433 314 E N 0.255 120.529 120.200 0.124 0.000 2.042 314 E HA -0.014 4.334 4.350 -0.004 0.000 0.189 314 E C 1.754 178.463 176.600 0.181 0.000 0.974 314 E CA 1.363 57.861 56.400 0.164 0.000 0.806 314 E CB -0.012 29.808 29.700 0.201 0.000 0.769 314 E HN 0.369 nan 8.360 nan 0.000 0.451 315 T N 0.358 114.999 114.554 0.145 0.000 2.732 315 T HA -0.076 4.271 4.350 -0.004 0.000 0.261 315 T C 1.950 176.777 174.700 0.212 0.000 1.040 315 T CA 1.129 63.308 62.100 0.131 0.000 1.145 315 T CB -0.623 68.255 68.868 0.016 0.000 0.866 315 T HN 0.315 nan 8.240 nan 0.000 0.427 316 G N 0.154 109.059 108.800 0.176 0.000 2.446 316 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 316 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 316 G C 1.415 176.440 174.900 0.208 0.000 1.168 316 G CA 0.834 46.033 45.100 0.166 0.000 0.771 316 G HN 0.522 nan 8.290 nan 0.000 0.551 317 Y N 1.873 122.256 120.300 0.137 0.000 2.181 317 Y HA -0.126 4.422 4.550 -0.004 0.000 0.288 317 Y C 3.116 179.072 175.900 0.094 0.000 1.146 317 Y CA 1.872 60.038 58.100 0.110 0.000 1.164 317 Y CB -0.103 38.428 38.460 0.119 0.000 0.982 317 Y HN 0.227 nan 8.280 nan 0.000 0.515 318 S N -0.833 114.990 115.700 0.204 0.000 2.383 318 S HA -0.178 4.289 4.470 -0.004 0.000 0.227 318 S C 1.740 176.315 174.600 -0.041 0.000 1.026 318 S CA 1.137 59.385 58.200 0.080 0.000 0.981 318 S CB -0.469 62.791 63.200 0.100 0.000 0.818 318 S HN 0.620 nan 8.310 nan 0.000 0.472 319 H N 0.815 119.860 119.070 -0.042 0.000 2.423 319 H HA 0.091 4.645 4.556 -0.004 0.000 0.297 319 H C 2.156 177.428 175.328 -0.094 0.000 1.075 319 H CA 0.874 56.889 56.048 -0.055 0.000 1.342 319 H CB 0.134 29.879 29.762 -0.029 0.000 1.395 319 H HN 0.151 nan 8.280 nan 0.000 0.530 320 R N 0.586 121.065 120.500 -0.035 0.000 2.092 320 R HA -0.066 4.272 4.340 -0.004 0.000 0.231 320 R C 2.459 178.628 176.300 -0.218 0.000 1.119 320 R CA 0.397 56.410 56.100 -0.145 0.000 0.970 320 R CB -0.895 29.280 30.300 -0.209 0.000 0.864 320 R HN 0.170 nan 8.270 nan 0.000 0.440 321 V N 0.664 120.406 119.914 -0.287 0.000 2.287 321 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 321 V C 2.551 178.557 176.094 -0.146 0.000 1.053 321 V CA 1.603 63.764 62.300 -0.232 0.000 1.027 321 V CB -0.483 31.230 31.823 -0.184 0.000 0.646 321 V HN 0.018 nan 8.190 nan 0.000 0.447 322 V N 0.147 119.980 119.914 -0.136 0.000 2.343 322 V HA -0.256 3.861 4.120 -0.004 0.000 0.247 322 V C 2.275 178.318 176.094 -0.085 0.000 1.051 322 V CA 2.189 64.417 62.300 -0.119 0.000 1.036 322 V CB -0.701 31.023 31.823 -0.164 0.000 0.654 322 V HN 0.565 nan 8.190 nan 0.000 0.451 323 D N -0.195 120.161 120.400 -0.072 0.000 2.117 323 D HA -0.143 4.494 4.640 -0.004 0.000 0.197 323 D C 1.935 178.216 176.300 -0.032 0.000 0.987 323 D CA 1.132 55.109 54.000 -0.039 0.000 0.829 323 D CB -0.271 40.505 40.800 -0.040 0.000 0.961 323 D HN 0.371 nan 8.370 nan 0.000 0.460 324 L N 0.757 121.931 121.223 -0.082 0.000 2.093 324 L HA -0.006 4.332 4.340 -0.004 0.000 0.208 324 L C 2.067 178.904 176.870 -0.055 0.000 1.085 324 L CA 1.617 56.406 54.840 -0.084 0.000 0.755 324 L CB -0.709 41.264 42.059 -0.143 0.000 0.904 324 L HN -0.039 nan 8.230 nan 0.000 0.435 325 A N -0.279 122.496 122.820 -0.074 0.000 1.877 325 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 325 A C 2.462 180.016 177.584 -0.051 0.000 1.186 325 A CA 1.854 53.846 52.037 -0.075 0.000 0.620 325 A CB -1.215 17.735 19.000 -0.083 0.000 0.822 325 A HN 0.575 nan 8.150 nan 0.000 0.443 326 A N -1.682 121.120 122.820 -0.030 0.000 1.933 326 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 326 A C 2.141 179.726 177.584 0.002 0.000 1.175 326 A CA 1.657 53.684 52.037 -0.017 0.000 0.628 326 A CB -0.788 18.206 19.000 -0.009 0.000 0.814 326 A HN 0.715 nan 8.150 nan 0.000 0.444 327 Y N 0.402 120.647 120.300 -0.091 0.000 2.114 327 Y HA -0.187 4.361 4.550 -0.004 0.000 0.284 327 Y C 2.052 177.890 175.900 -0.104 0.000 1.143 327 Y CA 1.838 59.886 58.100 -0.086 0.000 1.135 327 Y CB -0.268 38.128 38.460 -0.106 0.000 0.980 327 Y HN 0.260 nan 8.280 nan 0.000 0.499 328 I N 0.005 120.509 120.570 -0.109 0.000 2.208 328 I HA -0.381 3.787 4.170 -0.004 0.000 0.245 328 I C 2.629 178.690 176.117 -0.094 0.000 1.097 328 I CA 1.361 62.522 61.300 -0.231 0.000 1.363 328 I CB -0.730 37.108 38.000 -0.270 0.000 1.051 328 I HN 0.365 nan 8.210 nan 0.000 0.413 329 A N 0.469 123.241 122.820 -0.080 0.000 1.933 329 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 329 A C 2.455 179.999 177.584 -0.067 0.000 1.175 329 A CA 2.106 54.112 52.037 -0.052 0.000 0.628 329 A CB -0.802 18.169 19.000 -0.048 0.000 0.814 329 A HN 0.542 nan 8.150 nan 0.000 0.444 330 S N -0.785 114.842 115.700 -0.121 0.000 2.447 330 S HA -0.070 4.398 4.470 -0.004 0.000 0.233 330 S C 1.412 175.926 174.600 -0.144 0.000 1.006 330 S CA 1.204 59.321 58.200 -0.138 0.000 0.957 330 S CB -0.122 62.971 63.200 -0.177 0.000 0.773 330 S HN 0.402 nan 8.310 nan 0.000 0.507 331 K N 1.505 121.820 120.400 -0.143 0.000 2.404 331 K HA 0.351 4.668 4.320 -0.004 0.000 0.194 331 K C 0.919 177.518 176.600 -0.001 0.000 1.023 331 K CA 0.561 56.807 56.287 -0.069 0.000 1.094 331 K CB -0.166 32.337 32.500 0.006 0.000 0.841 331 K HN 0.595 nan 8.250 nan 0.000 0.523 332 G N 1.222 110.023 108.800 0.001 0.000 3.225 332 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.686 332 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.686 332 G C -1.100 173.824 174.900 0.041 0.000 1.105 332 G CA -0.917 44.191 45.100 0.012 0.000 0.831 332 G HN 0.024 nan 8.290 nan 0.000 0.578 333 L N 0.000 121.238 121.223 0.026 0.000 2.949 333 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 333 L CA 0.000 54.859 54.840 0.031 0.000 0.813 333 L CB 0.000 42.071 42.059 0.020 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502