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 1npt_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA 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 0.000 177.565 177.584 -0.031 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 1 V N 2.228 122.118 119.914 -0.039 0.000 2.583 1 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 1 V C -0.273 175.794 176.094 -0.045 0.000 1.051 1 V CA -0.174 62.102 62.300 -0.040 0.000 1.010 1 V CB 1.004 32.798 31.823 -0.048 0.000 0.988 1 V HN 0.478 nan 8.190 nan 0.000 0.478 2 K N 4.634 125.012 120.400 -0.036 0.000 2.349 2 K HA 0.497 4.817 4.320 -0.000 0.000 0.288 2 K C -0.835 175.726 176.600 -0.066 0.000 1.058 2 K CA 0.161 56.428 56.287 -0.033 0.000 0.953 2 K CB 1.187 33.683 32.500 -0.008 0.000 0.997 2 K HN 0.549 nan 8.250 nan 0.000 0.477 3 V N 2.081 121.950 119.914 -0.074 0.000 2.680 3 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 3 V C 0.268 176.280 176.094 -0.137 0.000 1.052 3 V CA -0.983 61.241 62.300 -0.126 0.000 0.908 3 V CB 2.156 33.913 31.823 -0.110 0.000 1.001 3 V HN 0.818 nan 8.190 nan 0.000 0.431 4 G N 3.292 111.905 108.800 -0.311 0.000 2.495 4 G HA2 0.771 4.731 3.960 -0.000 0.000 0.318 4 G HA3 0.771 4.731 3.960 -0.000 0.000 0.318 4 G C -1.203 173.500 174.900 -0.329 0.000 1.257 4 G CA -0.551 44.314 45.100 -0.392 0.000 0.962 4 G HN 0.585 nan 8.290 nan 0.000 0.483 5 I N 1.619 122.166 120.570 -0.038 0.000 2.389 5 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 5 I C -0.676 175.569 176.117 0.213 0.000 0.999 5 I CA -0.866 60.482 61.300 0.081 0.000 1.129 5 I CB 2.118 40.266 38.000 0.246 0.000 1.288 5 I HN 0.321 nan 8.210 nan 0.000 0.444 6 N N 4.832 123.652 118.700 0.201 0.000 2.485 6 N HA 0.569 5.309 4.740 -0.000 0.000 0.243 6 N C -0.193 175.503 175.510 0.309 0.000 0.987 6 N CA 0.125 53.384 53.050 0.348 0.000 0.940 6 N CB 1.151 39.909 38.487 0.452 0.000 1.122 6 N HN 0.842 nan 8.380 nan 0.000 0.509 7 G N 3.067 112.051 108.800 0.306 0.000 2.721 7 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.462 7 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.462 7 G C -0.660 174.423 174.900 0.305 0.000 1.062 7 G CA -0.807 44.451 45.100 0.263 0.000 1.233 7 G HN 0.488 nan 8.290 nan 0.000 0.545 8 F N 3.241 123.254 119.950 0.105 0.000 2.733 8 F HA 0.500 5.027 4.527 -0.000 0.000 0.344 8 F C 1.220 177.062 175.800 0.069 0.000 1.179 8 F CA 0.002 58.050 58.000 0.080 0.000 1.316 8 F CB -0.184 38.848 39.000 0.053 0.000 1.577 8 F HN 0.540 nan 8.300 nan 0.000 0.591 9 G N 1.272 110.097 108.800 0.041 0.000 3.022 9 G HA2 0.122 4.082 3.960 -0.000 0.000 0.157 9 G HA3 0.122 4.082 3.960 -0.000 0.000 0.157 9 G C 1.183 176.043 174.900 -0.066 0.000 1.468 9 G CA -0.306 44.790 45.100 -0.007 0.000 1.058 9 G HN 0.123 nan 8.290 nan 0.000 0.581 10 R N -0.605 119.896 120.500 0.001 0.000 2.073 10 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 10 R C 2.395 178.713 176.300 0.029 0.000 1.134 10 R CA 0.771 56.885 56.100 0.022 0.000 0.952 10 R CB -0.869 29.470 30.300 0.065 0.000 0.850 10 R HN 0.373 nan 8.270 nan 0.000 0.433 11 I N -0.328 120.276 120.570 0.057 0.000 2.277 11 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 11 I C 2.386 178.546 176.117 0.073 0.000 1.094 11 I CA 1.237 62.599 61.300 0.102 0.000 1.393 11 I CB -1.802 36.292 38.000 0.156 0.000 1.078 11 I HN 0.172 nan 8.210 nan 0.000 0.417 12 G N 1.374 110.210 108.800 0.061 0.000 2.476 12 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 12 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 12 G C 1.887 176.749 174.900 -0.064 0.000 1.164 12 G CA 0.557 45.717 45.100 0.099 0.000 0.768 12 G HN 0.317 nan 8.290 nan 0.000 0.560 13 R N 0.007 120.255 120.500 -0.421 0.000 2.073 13 R HA 0.017 4.356 4.340 -0.000 0.000 0.229 13 R C 2.316 178.537 176.300 -0.131 0.000 1.120 13 R CA 0.977 56.709 56.100 -0.612 0.000 0.967 13 R CB -0.361 29.521 30.300 -0.697 0.000 0.862 13 R HN 0.298 nan 8.270 nan 0.000 0.436 14 N N 0.537 119.197 118.700 -0.067 0.000 2.331 14 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 14 N C 1.816 177.325 175.510 -0.001 0.000 1.019 14 N CA 0.763 53.796 53.050 -0.028 0.000 0.881 14 N CB 0.109 38.576 38.487 -0.033 0.000 0.972 14 N HN 0.016 nan 8.380 nan 0.000 0.435 15 V N 0.937 120.873 119.914 0.037 0.000 2.427 15 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 15 V C 1.969 178.086 176.094 0.039 0.000 1.051 15 V CA 1.161 63.472 62.300 0.019 0.000 1.048 15 V CB -0.580 31.282 31.823 0.065 0.000 0.666 15 V HN 0.161 nan 8.190 nan 0.000 0.456 16 F N 1.197 121.156 119.950 0.014 0.000 2.134 16 F HA -0.162 4.365 4.527 0.000 0.000 0.299 16 F C 2.552 178.353 175.800 0.002 0.000 1.097 16 F CA 1.682 59.727 58.000 0.075 0.000 1.264 16 F CB -0.245 38.910 39.000 0.259 0.000 1.001 16 F HN -0.022 nan 8.300 nan 0.000 0.479 17 R N 0.064 120.682 120.500 0.196 0.000 2.081 17 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 17 R C 2.432 178.676 176.300 -0.094 0.000 1.131 17 R CA 1.276 57.423 56.100 0.078 0.000 0.960 17 R CB -0.901 29.430 30.300 0.051 0.000 0.856 17 R HN 0.399 nan 8.270 nan 0.000 0.436 18 A N 1.195 123.897 122.820 -0.197 0.000 1.930 18 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 18 A C 2.365 179.764 177.584 -0.308 0.000 1.175 18 A CA 1.495 53.283 52.037 -0.414 0.000 0.627 18 A CB -0.512 18.045 19.000 -0.737 0.000 0.815 18 A HN 0.385 nan 8.150 nan 0.000 0.443 19 A N -0.096 122.555 122.820 -0.280 0.000 1.933 19 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 19 A C 2.067 179.482 177.584 -0.282 0.000 1.175 19 A CA 1.426 53.295 52.037 -0.280 0.000 0.628 19 A CB -0.623 18.183 19.000 -0.324 0.000 0.814 19 A HN 0.484 nan 8.150 nan 0.000 0.444 20 L N -1.096 119.934 121.223 -0.321 0.000 2.261 20 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 20 L C 1.932 178.725 176.870 -0.129 0.000 1.114 20 L CA 1.388 56.089 54.840 -0.232 0.000 0.777 20 L CB -0.298 41.661 42.059 -0.166 0.000 0.910 20 L HN 0.368 nan 8.230 nan 0.000 0.440 21 K N -0.709 119.622 120.400 -0.116 0.000 2.404 21 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 21 K C 0.340 176.904 176.600 -0.060 0.000 1.023 21 K CA -0.114 56.135 56.287 -0.062 0.000 1.094 21 K CB 0.136 32.624 32.500 -0.019 0.000 0.841 21 K HN 0.062 nan 8.250 nan 0.000 0.523 22 N N 0.980 119.625 118.700 -0.091 0.000 2.483 22 N HA 0.169 4.909 4.740 -0.000 0.000 0.267 22 N C -2.472 172.993 175.510 -0.074 0.000 0.998 22 N CA -2.074 50.932 53.050 -0.074 0.000 0.918 22 N CB 1.835 40.270 38.487 -0.086 0.000 1.215 22 N HN -0.238 nan 8.380 nan 0.000 0.500 23 P HA -0.005 nan 4.420 nan 0.000 0.222 23 P C 0.136 177.407 177.300 -0.049 0.000 1.147 23 P CA 0.954 64.025 63.100 -0.048 0.000 0.790 23 P CB 0.429 32.109 31.700 -0.033 0.000 0.780 24 D N -0.814 119.556 120.400 -0.049 0.000 2.349 24 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 24 D C 0.637 176.902 176.300 -0.059 0.000 1.029 24 D CA 0.429 54.401 54.000 -0.047 0.000 0.879 24 D CB 0.115 40.891 40.800 -0.041 0.000 0.906 24 D HN 0.270 nan 8.370 nan 0.000 0.528 25 I N -0.805 119.721 120.570 -0.075 0.000 2.478 25 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 25 I C -1.188 174.868 176.117 -0.102 0.000 1.042 25 I CA -0.891 60.356 61.300 -0.088 0.000 1.067 25 I CB 2.447 40.386 38.000 -0.102 0.000 1.233 25 I HN -0.301 nan 8.210 nan 0.000 0.431 26 E N 6.382 126.531 120.200 -0.086 0.000 2.155 26 E HA 0.513 4.863 4.350 -0.000 0.000 0.264 26 E C -1.635 174.924 176.600 -0.069 0.000 0.886 26 E CA -0.842 55.509 56.400 -0.082 0.000 0.752 26 E CB 1.749 31.419 29.700 -0.049 0.000 1.133 26 E HN 0.619 nan 8.360 nan 0.000 0.414 27 V N 6.159 126.021 119.914 -0.087 0.000 2.389 27 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 27 V C 1.086 177.215 176.094 0.059 0.000 1.049 27 V CA -0.105 62.188 62.300 -0.011 0.000 0.932 27 V CB 0.897 32.731 31.823 0.019 0.000 1.011 27 V HN 0.720 nan 8.190 nan 0.000 0.475 28 V N 2.090 122.039 119.914 0.059 0.000 3.660 28 V HA 0.757 4.877 4.120 -0.000 0.000 0.276 28 V C 0.604 176.757 176.094 0.100 0.000 1.317 28 V CA 0.642 62.987 62.300 0.076 0.000 1.097 28 V CB -0.006 31.853 31.823 0.061 0.000 0.863 28 V HN 0.850 nan 8.190 nan 0.000 0.438 29 A N 0.297 123.192 122.820 0.125 0.000 2.594 29 A HA 0.808 5.128 4.320 -0.000 0.000 0.296 29 A C -0.957 176.714 177.584 0.144 0.000 1.061 29 A CA 0.052 52.175 52.037 0.144 0.000 0.689 29 A CB 1.899 21.051 19.000 0.253 0.000 1.280 29 A HN 1.438 nan 8.150 nan 0.000 0.406 30 V N -0.591 119.344 119.914 0.034 0.000 3.007 30 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 30 V C -0.895 175.221 176.094 0.037 0.000 1.120 30 V CA -0.853 61.428 62.300 -0.033 0.000 0.980 30 V CB 1.944 33.434 31.823 -0.556 0.000 1.033 30 V HN 1.188 nan 8.190 nan 0.000 0.429 31 N N 1.634 120.419 118.700 0.142 0.000 2.225 31 N HA 0.666 5.406 4.740 -0.000 0.000 0.298 31 N C -1.106 174.501 175.510 0.161 0.000 1.076 31 N CA -0.324 52.806 53.050 0.132 0.000 0.792 31 N CB 2.502 41.098 38.487 0.181 0.000 1.498 31 N HN 1.090 nan 8.380 nan 0.000 0.474 32 D N 1.575 122.048 120.400 0.122 0.000 3.557 32 D HA 0.330 4.970 4.640 -0.000 0.000 0.331 32 D C -0.820 175.543 176.300 0.105 0.000 1.442 32 D CA -0.236 53.851 54.000 0.144 0.000 0.971 32 D CB 0.645 41.545 40.800 0.166 0.000 1.423 32 D HN 0.436 nan 8.370 nan 0.000 0.604 33 L N 1.012 122.292 121.223 0.094 0.000 3.218 33 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 33 L C 0.340 177.244 176.870 0.057 0.000 1.287 33 L CA 0.034 54.916 54.840 0.070 0.000 1.024 33 L CB 1.249 43.348 42.059 0.067 0.000 1.409 33 L HN 0.181 nan 8.230 nan 0.000 0.580 37 A N 0.216 123.046 122.820 0.017 0.000 1.933 37 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 37 A C 1.770 179.377 177.584 0.039 0.000 1.175 37 A CA 2.013 54.058 52.037 0.012 0.000 0.628 37 A CB -1.140 17.859 19.000 -0.001 0.000 0.814 37 A HN 0.690 nan 8.150 nan 0.000 0.444 38 N N -0.866 117.859 118.700 0.042 0.000 2.061 38 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 38 N C 1.635 177.201 175.510 0.095 0.000 1.030 38 N CA 2.004 55.089 53.050 0.059 0.000 0.856 38 N CB -0.103 38.406 38.487 0.037 0.000 1.023 38 N HN 0.432 nan 8.380 nan 0.000 0.424 39 T N 1.613 116.217 114.554 0.085 0.000 2.737 39 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 39 T C 1.988 176.783 174.700 0.158 0.000 1.038 39 T CA 0.754 62.924 62.100 0.116 0.000 1.144 39 T CB -0.163 68.756 68.868 0.086 0.000 0.866 39 T HN 0.190 nan 8.240 nan 0.000 0.434 40 L N 0.786 122.092 121.223 0.139 0.000 2.083 40 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 40 L C 3.064 180.036 176.870 0.170 0.000 1.083 40 L CA 1.155 56.111 54.840 0.193 0.000 0.752 40 L CB -0.734 41.427 42.059 0.170 0.000 0.899 40 L HN 0.250 nan 8.230 nan 0.000 0.433 41 A N -0.474 122.414 122.820 0.114 0.000 1.902 41 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 41 A C 2.110 179.754 177.584 0.099 0.000 1.181 41 A CA 1.893 53.977 52.037 0.078 0.000 0.623 41 A CB -0.777 18.261 19.000 0.064 0.000 0.818 41 A HN 0.494 nan 8.150 nan 0.000 0.443 42 H N -0.247 118.875 119.070 0.085 0.000 2.357 42 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 42 H C 1.722 177.141 175.328 0.152 0.000 1.082 42 H CA 1.787 57.925 56.048 0.149 0.000 1.342 42 H CB -0.193 29.657 29.762 0.147 0.000 1.389 42 H HN 0.360 nan 8.280 nan 0.000 0.511 43 L N -0.539 120.750 121.223 0.110 0.000 2.141 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 43 L C 2.258 179.102 176.870 -0.044 0.000 1.094 43 L CA 0.645 55.508 54.840 0.038 0.000 0.763 43 L CB -0.281 41.822 42.059 0.073 0.000 0.908 43 L HN 0.310 nan 8.230 nan 0.000 0.437 44 L N 0.152 121.349 121.223 -0.042 0.000 2.109 44 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 44 L C 2.450 179.237 176.870 -0.138 0.000 1.086 44 L CA 1.750 56.532 54.840 -0.097 0.000 0.760 44 L CB -0.446 41.583 42.059 -0.051 0.000 0.910 44 L HN 0.035 nan 8.230 nan 0.000 0.437 45 K N -0.789 119.481 120.400 -0.216 0.000 2.031 45 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 45 K C -0.323 175.923 176.600 -0.591 0.000 1.049 45 K CA 1.234 57.258 56.287 -0.439 0.000 0.939 45 K CB -0.242 31.883 32.500 -0.626 0.000 0.717 45 K HN 0.305 nan 8.250 nan 0.000 0.438 46 Y N 1.114 121.301 120.300 -0.187 0.000 2.342 46 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 46 Y C -0.606 175.229 175.900 -0.109 0.000 0.965 46 Y CA -1.408 56.593 58.100 -0.165 0.000 1.159 46 Y CB 1.221 39.517 38.460 -0.273 0.000 1.157 46 Y HN -0.025 nan 8.280 nan 0.000 0.486 47 D N 1.318 121.762 120.400 0.073 0.000 2.391 47 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 47 D C 0.197 176.524 176.300 0.044 0.000 1.069 47 D CA -0.128 53.906 54.000 0.056 0.000 0.831 47 D CB 1.970 42.817 40.800 0.078 0.000 1.204 47 D HN 0.525 nan 8.370 nan 0.000 0.503 48 S N 1.748 117.463 115.700 0.024 0.000 2.447 48 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 48 S C 1.743 176.311 174.600 -0.053 0.000 1.006 48 S CA 0.425 58.627 58.200 0.003 0.000 0.957 48 S CB 0.418 63.627 63.200 0.016 0.000 0.773 48 S HN 0.458 nan 8.310 nan 0.000 0.507 49 V N 0.001 119.840 119.914 -0.124 0.000 3.048 49 V HA 0.109 4.229 4.120 -0.000 0.000 0.241 49 V C 1.074 176.900 176.094 -0.448 0.000 1.129 49 V CA 0.657 62.766 62.300 -0.318 0.000 1.128 49 V CB -0.243 31.298 31.823 -0.470 0.000 0.849 49 V HN 0.472 nan 8.190 nan 0.000 0.475 50 H N 0.430 119.503 119.070 0.006 0.000 2.505 50 H HA 0.485 5.041 4.556 -0.000 0.000 0.286 50 H C 1.222 176.554 175.328 0.007 0.000 1.072 50 H CA 0.701 56.752 56.048 0.006 0.000 1.141 50 H CB 0.289 30.058 29.762 0.012 0.000 1.550 50 H HN 0.450 nan 8.280 nan 0.000 0.547 51 G N 1.802 110.642 108.800 0.068 0.000 2.804 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.230 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.230 51 G C -0.259 174.675 174.900 0.057 0.000 1.386 51 G CA -0.776 44.361 45.100 0.061 0.000 0.875 51 G HN 0.398 nan 8.290 nan 0.000 0.557 52 R N -0.632 119.894 120.500 0.044 0.000 2.442 52 R HA 0.320 4.660 4.340 -0.000 0.000 0.291 52 R C 0.626 176.899 176.300 -0.046 0.000 1.069 52 R CA -0.662 55.422 56.100 -0.027 0.000 1.022 52 R CB 0.672 30.967 30.300 -0.007 0.000 0.976 52 R HN 0.594 nan 8.270 nan 0.000 0.443 53 L N 3.187 124.351 121.223 -0.099 0.000 2.462 53 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 53 L C -0.292 176.556 176.870 -0.037 0.000 1.166 53 L CA 0.039 54.851 54.840 -0.047 0.000 0.880 53 L CB 0.360 42.388 42.059 -0.051 0.000 1.142 53 L HN 0.602 nan 8.230 nan 0.000 0.473 54 D N 4.340 124.739 120.400 -0.002 0.000 2.608 54 D HA 0.534 5.174 4.640 -0.000 0.000 0.224 54 D C -0.286 176.022 176.300 0.013 0.000 1.123 54 D CA 0.152 54.154 54.000 0.003 0.000 1.030 54 D CB 0.157 40.964 40.800 0.011 0.000 1.093 54 D HN 0.780 nan 8.370 nan 0.000 0.497 55 A N 1.379 124.203 122.820 0.006 0.000 2.597 55 A HA 0.402 4.722 4.320 -0.000 0.000 0.292 55 A C -1.151 176.439 177.584 0.011 0.000 1.057 55 A CA -1.123 50.928 52.037 0.024 0.000 0.674 55 A CB 0.954 19.991 19.000 0.063 0.000 1.278 55 A HN 0.281 nan 8.150 nan 0.000 0.416 56 E N 0.477 120.690 120.200 0.022 0.000 2.223 56 E HA 0.458 4.808 4.350 -0.000 0.000 0.282 56 E C -1.000 175.613 176.600 0.022 0.000 1.046 56 E CA -0.270 56.140 56.400 0.016 0.000 0.857 56 E CB 1.468 31.181 29.700 0.022 0.000 1.055 56 E HN 0.344 nan 8.360 nan 0.000 0.409 57 V N 3.182 123.096 119.914 0.001 0.000 2.531 57 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 57 V C -0.088 176.012 176.094 0.010 0.000 1.034 57 V CA -0.430 61.870 62.300 0.000 0.000 0.865 57 V CB 1.506 33.307 31.823 -0.037 0.000 0.995 57 V HN 0.833 nan 8.190 nan 0.000 0.424 58 S N 3.827 119.539 115.700 0.019 0.000 2.819 58 S HA 0.876 5.346 4.470 -0.000 0.000 0.299 58 S C -1.236 173.378 174.600 0.023 0.000 1.192 58 S CA -0.820 57.396 58.200 0.027 0.000 0.847 58 S CB 2.196 65.412 63.200 0.027 0.000 1.224 58 S HN 0.426 nan 8.310 nan 0.000 0.537 59 V N 1.766 121.695 119.914 0.025 0.000 2.638 59 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 59 V C -1.192 174.912 176.094 0.017 0.000 1.052 59 V CA -0.601 61.711 62.300 0.019 0.000 0.885 59 V CB 1.621 33.458 31.823 0.024 0.000 0.999 59 V HN 0.953 nan 8.190 nan 0.000 0.424 60 N N 3.096 121.803 118.700 0.012 0.000 2.483 60 N HA 0.635 5.375 4.740 -0.000 0.000 0.267 60 N C 0.386 175.900 175.510 0.008 0.000 0.998 60 N CA 1.027 54.084 53.050 0.011 0.000 0.918 60 N CB 1.639 40.133 38.487 0.012 0.000 1.215 60 N HN 1.065 nan 8.380 nan 0.000 0.500 61 G N 3.836 112.641 108.800 0.007 0.000 2.565 61 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.295 61 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.295 61 G C 0.255 175.157 174.900 0.004 0.000 1.165 61 G CA 0.483 45.586 45.100 0.005 0.000 0.977 61 G HN 0.696 nan 8.290 nan 0.000 0.546 62 N N 1.844 120.544 118.700 -0.000 0.000 2.401 62 N HA 0.280 5.020 4.740 -0.000 0.000 0.264 62 N C -0.167 175.337 175.510 -0.010 0.000 1.238 62 N CA 0.189 53.237 53.050 -0.003 0.000 0.889 62 N CB -0.295 38.190 38.487 -0.004 0.000 1.196 62 N HN 0.613 nan 8.380 nan 0.000 0.511 63 N N -0.833 117.862 118.700 -0.008 0.000 2.328 63 N HA 0.457 5.197 4.740 -0.000 0.000 0.299 63 N C -1.080 174.421 175.510 -0.015 0.000 1.179 63 N CA -0.759 52.282 53.050 -0.015 0.000 0.793 63 N CB 1.989 40.473 38.487 -0.006 0.000 1.366 63 N HN -0.049 nan 8.380 nan 0.000 0.493 64 L N 1.117 122.322 121.223 -0.030 0.000 2.379 64 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 64 L C -0.640 176.231 176.870 0.002 0.000 1.084 64 L CA -0.794 54.028 54.840 -0.030 0.000 0.802 64 L CB 1.297 43.303 42.059 -0.088 0.000 1.175 64 L HN 0.199 nan 8.230 nan 0.000 0.448 65 V N 2.804 122.727 119.914 0.014 0.000 2.488 65 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 65 V C -0.500 175.625 176.094 0.051 0.000 1.027 65 V CA -0.528 61.793 62.300 0.035 0.000 0.862 65 V CB 2.012 33.852 31.823 0.028 0.000 1.008 65 V HN 0.399 nan 8.190 nan 0.000 0.428 66 V N 4.816 124.785 119.914 0.091 0.000 2.407 66 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 66 V C 0.256 176.411 176.094 0.102 0.000 1.018 66 V CA -0.827 61.548 62.300 0.126 0.000 0.842 66 V CB 1.490 33.477 31.823 0.274 0.000 0.996 66 V HN 0.959 nan 8.190 nan 0.000 0.426 67 N N 4.296 123.038 118.700 0.070 0.000 2.714 67 N HA -0.217 4.523 4.740 -0.000 0.000 0.253 67 N C 1.264 176.799 175.510 0.040 0.000 1.024 67 N CA 1.567 54.646 53.050 0.049 0.000 0.726 67 N CB -1.002 37.512 38.487 0.046 0.000 0.908 67 N HN 1.501 nan 8.380 nan 0.000 0.542 68 G N -1.451 107.372 108.800 0.038 0.000 2.284 68 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 68 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 68 G C 0.078 174.998 174.900 0.034 0.000 0.997 68 G CA 0.982 46.101 45.100 0.031 0.000 0.621 68 G HN 0.551 nan 8.290 nan 0.000 0.534 69 K N 0.953 121.380 120.400 0.045 0.000 2.183 69 K HA 0.496 4.816 4.320 -0.000 0.000 0.274 69 K C -0.144 176.490 176.600 0.057 0.000 1.009 69 K CA -0.506 55.810 56.287 0.048 0.000 0.888 69 K CB 1.840 34.371 32.500 0.051 0.000 1.078 69 K HN 0.321 nan 8.250 nan 0.000 0.459 70 E N 3.654 123.881 120.200 0.045 0.000 2.229 70 E HA 0.143 4.493 4.350 -0.000 0.000 0.283 70 E C -0.683 175.945 176.600 0.047 0.000 1.030 70 E CA -0.596 55.828 56.400 0.040 0.000 0.836 70 E CB 0.630 30.346 29.700 0.027 0.000 1.068 70 E HN 0.335 nan 8.360 nan 0.000 0.401 71 I N 6.190 126.786 120.570 0.042 0.000 2.330 71 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 71 I C 0.343 176.461 176.117 0.001 0.000 1.001 71 I CA -0.653 60.671 61.300 0.039 0.000 1.193 71 I CB 0.814 38.834 38.000 0.033 0.000 1.345 71 I HN 0.585 nan 8.210 nan 0.000 0.461 72 I N 6.137 126.717 120.570 0.016 0.000 2.648 72 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 72 I C 0.109 176.211 176.117 -0.024 0.000 1.153 72 I CA 0.033 61.335 61.300 0.004 0.000 1.426 72 I CB 0.801 38.816 38.000 0.025 0.000 1.381 72 I HN 0.202 nan 8.210 nan 0.000 0.571 73 V N 7.518 127.410 119.914 -0.038 0.000 2.384 73 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 73 V C 0.070 176.139 176.094 -0.041 0.000 1.020 73 V CA -0.699 61.567 62.300 -0.057 0.000 0.850 73 V CB 1.437 33.224 31.823 -0.060 0.000 0.987 73 V HN 0.667 nan 8.190 nan 0.000 0.436 74 K N 2.831 123.206 120.400 -0.041 0.000 2.238 74 K HA 0.891 5.211 4.320 -0.000 0.000 0.239 74 K C -0.307 176.280 176.600 -0.021 0.000 0.987 74 K CA -0.688 55.568 56.287 -0.052 0.000 0.857 74 K CB 2.252 34.687 32.500 -0.108 0.000 1.154 74 K HN 0.680 nan 8.250 nan 0.000 0.439 75 A N 2.132 124.939 122.820 -0.022 0.000 3.453 75 A HA 0.175 4.495 4.320 -0.000 0.000 0.262 75 A C -1.121 176.466 177.584 0.004 0.000 1.026 75 A CA -0.576 51.465 52.037 0.007 0.000 0.938 75 A CB 0.337 19.343 19.000 0.010 0.000 1.246 75 A HN 0.497 nan 8.150 nan 0.000 0.546 76 E N 1.031 121.230 120.200 -0.002 0.000 2.113 76 E HA 0.195 4.545 4.350 -0.000 0.000 0.273 76 E C 0.820 177.446 176.600 0.044 0.000 0.924 76 E CA -0.592 55.802 56.400 -0.009 0.000 0.764 76 E CB 1.399 31.057 29.700 -0.070 0.000 1.104 76 E HN 0.723 nan 8.360 nan 0.000 0.406 77 R N 1.077 121.613 120.500 0.061 0.000 2.276 77 R HA 0.015 4.355 4.340 -0.000 0.000 0.203 77 R C 0.177 176.567 176.300 0.149 0.000 1.017 77 R CA 0.426 56.602 56.100 0.128 0.000 1.010 77 R CB 0.291 30.656 30.300 0.109 0.000 0.900 77 R HN 0.077 nan 8.270 nan 0.000 0.469 78 D N 2.017 122.438 120.400 0.035 0.000 2.427 78 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 78 D C -1.540 174.669 176.300 -0.152 0.000 1.076 78 D CA -2.968 51.000 54.000 -0.053 0.000 0.849 78 D CB 1.763 42.534 40.800 -0.049 0.000 1.052 78 D HN -0.087 nan 8.370 nan 0.000 0.515 79 P HA -0.199 nan 4.420 nan 0.000 0.218 79 P C 1.077 178.198 177.300 -0.298 0.000 1.146 79 P CA 0.849 63.738 63.100 -0.351 0.000 0.813 79 P CB 0.489 31.728 31.700 -0.768 0.000 0.778 80 E N 0.146 120.191 120.200 -0.259 0.000 2.265 80 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 80 E C 1.086 177.596 176.600 -0.151 0.000 0.996 80 E CA 0.706 57.001 56.400 -0.176 0.000 0.832 80 E CB -0.417 29.201 29.700 -0.137 0.000 0.756 80 E HN 0.436 nan 8.360 nan 0.000 0.491 81 N N -0.354 118.248 118.700 -0.164 0.000 2.268 81 N HA 0.088 4.828 4.740 -0.000 0.000 0.204 81 N C 0.955 176.325 175.510 -0.233 0.000 1.124 81 N CA -0.283 52.673 53.050 -0.157 0.000 0.838 81 N CB 0.407 38.824 38.487 -0.117 0.000 0.994 81 N HN 0.104 nan 8.380 nan 0.000 0.489 82 L N 0.643 121.653 121.223 -0.355 0.000 2.395 82 L HA 0.119 4.459 4.340 -0.000 0.000 0.218 82 L C 1.062 177.539 176.870 -0.655 0.000 1.130 82 L CA -0.082 54.365 54.840 -0.656 0.000 0.826 82 L CB -0.295 41.087 42.059 -1.129 0.000 0.941 82 L HN 0.127 nan 8.230 nan 0.000 0.451 83 A N -0.596 122.001 122.820 -0.371 0.000 2.596 83 A HA -0.242 4.078 4.320 -0.000 0.000 0.300 83 A C 0.882 178.403 177.584 -0.106 0.000 1.495 83 A CA 0.959 52.887 52.037 -0.182 0.000 0.769 83 A CB -2.305 16.616 19.000 -0.132 0.000 1.047 83 A HN 0.664 nan 8.150 nan 0.000 0.436 84 W N -0.720 120.601 121.300 0.035 0.000 2.350 84 W HA -0.015 4.645 4.660 0.000 0.000 0.289 84 W C 2.252 178.785 176.519 0.023 0.000 1.215 84 W CA 1.008 58.374 57.345 0.035 0.000 1.236 84 W CB -0.380 29.111 29.460 0.052 0.000 1.130 84 W HN 0.693 nan 8.180 nan 0.000 0.541 85 G N 0.681 109.621 108.800 0.233 0.000 2.442 85 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.219 85 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.219 85 G C 1.204 176.160 174.900 0.093 0.000 1.141 85 G CA 1.152 46.336 45.100 0.138 0.000 0.763 85 G HN 0.337 nan 8.290 nan 0.000 0.554 86 E N 0.204 120.445 120.200 0.068 0.000 2.204 86 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 86 E C 2.008 178.640 176.600 0.053 0.000 0.990 86 E CA 0.935 57.360 56.400 0.042 0.000 0.821 86 E CB -0.172 29.536 29.700 0.013 0.000 0.750 86 E HN 0.788 nan 8.360 nan 0.000 0.477 87 I N -3.732 116.890 120.570 0.085 0.000 3.877 87 I HA 0.426 4.596 4.170 -0.000 0.000 0.332 87 I C 0.876 177.050 176.117 0.095 0.000 1.525 87 I CA -0.064 61.289 61.300 0.087 0.000 1.146 87 I CB 0.249 38.311 38.000 0.104 0.000 1.137 87 I HN -0.006 nan 8.210 nan 0.000 0.424 88 G N 1.873 110.726 108.800 0.089 0.000 2.225 88 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 88 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 88 G C 0.142 175.084 174.900 0.070 0.000 1.024 88 G CA 0.325 45.467 45.100 0.070 0.000 0.784 88 G HN 0.357 nan 8.290 nan 0.000 0.507 89 V N 0.743 120.725 119.914 0.113 0.000 2.427 89 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 89 V C 1.061 177.151 176.094 -0.005 0.000 1.046 89 V CA 0.324 62.656 62.300 0.053 0.000 0.970 89 V CB 1.357 33.246 31.823 0.110 0.000 1.001 89 V HN 0.327 nan 8.190 nan 0.000 0.476 90 D N 3.773 124.146 120.400 -0.046 0.000 2.262 90 D HA 0.221 4.861 4.640 -0.000 0.000 0.212 90 D C 0.489 176.733 176.300 -0.094 0.000 0.964 90 D CA 0.986 54.960 54.000 -0.043 0.000 0.875 90 D CB 0.670 41.457 40.800 -0.021 0.000 0.996 90 D HN 0.411 nan 8.370 nan 0.000 0.497 91 I N 1.405 121.886 120.570 -0.148 0.000 2.406 91 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 91 I C -0.685 175.238 176.117 -0.324 0.000 0.999 91 I CA -0.701 60.490 61.300 -0.182 0.000 1.124 91 I CB 2.762 40.684 38.000 -0.131 0.000 1.289 91 I HN -0.384 nan 8.210 nan 0.000 0.441 92 V N 7.143 126.818 119.914 -0.399 0.000 2.417 92 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 92 V C -0.018 175.851 176.094 -0.375 0.000 1.024 92 V CA -0.718 61.218 62.300 -0.606 0.000 0.861 92 V CB 2.169 33.398 31.823 -0.989 0.000 0.985 92 V HN 0.371 nan 8.190 nan 0.000 0.436 93 V N 4.232 123.975 119.914 -0.285 0.000 2.368 93 V HA 0.273 4.393 4.120 -0.000 0.000 0.266 93 V C 0.248 176.297 176.094 -0.076 0.000 1.045 93 V CA -0.408 61.820 62.300 -0.121 0.000 0.899 93 V CB 1.348 33.148 31.823 -0.039 0.000 1.006 93 V HN 0.924 nan 8.190 nan 0.000 0.470 94 E N 4.362 124.550 120.200 -0.020 0.000 1.963 94 E HA 0.224 4.574 4.350 -0.000 0.000 0.274 94 E C 0.498 177.199 176.600 0.169 0.000 1.061 94 E CA -0.157 56.310 56.400 0.112 0.000 0.847 94 E CB 0.496 30.318 29.700 0.203 0.000 1.083 94 E HN 0.640 nan 8.360 nan 0.000 0.402 95 S N 1.462 117.271 115.700 0.181 0.000 2.661 95 S HA 0.055 4.525 4.470 -0.000 0.000 0.245 95 S C 0.998 175.686 174.600 0.146 0.000 1.117 95 S CA 0.000 58.297 58.200 0.161 0.000 1.091 95 S CB -0.060 63.235 63.200 0.159 0.000 0.887 95 S HN 0.439 nan 8.310 nan 0.000 0.491 96 T N -2.453 112.193 114.554 0.153 0.000 3.035 96 T HA 0.417 4.767 4.350 -0.000 0.000 0.259 96 T C 1.817 176.506 174.700 -0.019 0.000 1.078 96 T CA 1.026 63.173 62.100 0.079 0.000 1.132 96 T CB -0.493 68.410 68.868 0.059 0.000 0.900 96 T HN 1.329 nan 8.240 nan 0.000 0.480 97 G N 1.595 110.383 108.800 -0.020 0.000 2.195 97 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 97 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 97 G C 1.157 175.972 174.900 -0.141 0.000 0.984 97 G CA 0.228 45.299 45.100 -0.049 0.000 0.633 97 G HN 0.494 nan 8.290 nan 0.000 0.525 98 R N -0.674 119.624 120.500 -0.335 0.000 2.282 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.195 98 R C 0.369 176.317 176.300 -0.587 0.000 0.909 98 R CA 0.401 56.149 56.100 -0.585 0.000 1.039 98 R CB 0.039 29.749 30.300 -0.983 0.000 1.015 98 R HN 0.432 nan 8.270 nan 0.000 0.513 99 F N 0.962 120.963 119.950 0.084 0.000 2.739 99 F HA 0.213 4.740 4.527 -0.000 0.000 0.345 99 F C 1.324 177.179 175.800 0.092 0.000 1.373 99 F CA -0.678 57.375 58.000 0.088 0.000 1.160 99 F CB 0.376 39.446 39.000 0.118 0.000 1.137 99 F HN -0.149 nan 8.300 nan 0.000 0.524 100 T N -3.276 111.385 114.554 0.179 0.000 3.067 100 T HA 0.089 4.439 4.350 -0.000 0.000 0.261 100 T C 0.797 175.571 174.700 0.124 0.000 1.110 100 T CA 0.206 62.388 62.100 0.135 0.000 1.113 100 T CB -0.049 68.867 68.868 0.080 0.000 0.917 100 T HN 0.121 nan 8.240 nan 0.000 0.499 101 K N 1.195 121.675 120.400 0.133 0.000 2.218 101 K HA 0.349 4.669 4.320 -0.000 0.000 0.276 101 K C 1.333 178.001 176.600 0.113 0.000 1.022 101 K CA -0.691 55.659 56.287 0.105 0.000 0.946 101 K CB 1.140 33.697 32.500 0.096 0.000 1.000 101 K HN -0.029 nan 8.250 nan 0.000 0.468 102 R N 2.493 123.046 120.500 0.088 0.000 2.091 102 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 102 R C 1.614 177.957 176.300 0.071 0.000 1.136 102 R CA 2.272 58.423 56.100 0.084 0.000 0.959 102 R CB 0.015 30.358 30.300 0.072 0.000 0.856 102 R HN 0.820 nan 8.270 nan 0.000 0.437 103 E N -0.413 119.823 120.200 0.060 0.000 2.209 103 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 103 E C 0.816 177.427 176.600 0.018 0.000 0.993 103 E CA 1.450 57.873 56.400 0.038 0.000 0.819 103 E CB -0.052 29.671 29.700 0.038 0.000 0.745 103 E HN 0.403 nan 8.360 nan 0.000 0.477 104 D N 0.953 121.383 120.400 0.051 0.000 2.269 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 104 D C 2.064 178.317 176.300 -0.079 0.000 0.962 104 D CA 1.182 55.176 54.000 -0.010 0.000 0.884 104 D CB -0.147 40.798 40.800 0.241 0.000 1.023 104 D HN 0.283 nan 8.370 nan 0.000 0.484 105 A N 1.478 124.352 122.820 0.089 0.000 1.933 105 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 105 A C 2.244 179.906 177.584 0.130 0.000 1.175 105 A CA 1.911 54.050 52.037 0.170 0.000 0.628 105 A CB -0.554 18.573 19.000 0.213 0.000 0.814 105 A HN 0.219 nan 8.150 nan 0.000 0.444 106 A N -0.283 122.579 122.820 0.070 0.000 2.172 106 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 106 A C 1.926 179.522 177.584 0.019 0.000 1.154 106 A CA 1.507 53.584 52.037 0.067 0.000 0.701 106 A CB -0.402 18.631 19.000 0.054 0.000 0.789 106 A HN 0.578 nan 8.150 nan 0.000 0.465 107 K N -0.774 119.572 120.400 -0.090 0.000 2.209 107 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 107 K C 1.641 178.192 176.600 -0.081 0.000 1.048 107 K CA 1.274 57.471 56.287 -0.150 0.000 0.940 107 K CB -0.266 32.050 32.500 -0.307 0.000 0.729 107 K HN 0.605 nan 8.250 nan 0.000 0.451 108 H N 0.598 119.738 119.070 0.117 0.000 2.389 108 H HA -0.048 4.508 4.556 0.000 0.000 0.299 108 H C 2.109 177.575 175.328 0.230 0.000 1.081 108 H CA 1.069 57.288 56.048 0.285 0.000 1.345 108 H CB -0.044 29.840 29.762 0.204 0.000 1.393 108 H HN 0.152 nan 8.280 nan 0.000 0.520 109 L N 0.380 121.738 121.223 0.225 0.000 2.072 109 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 109 L C 2.588 179.520 176.870 0.103 0.000 1.079 109 L CA 0.983 55.908 54.840 0.141 0.000 0.752 109 L CB -0.346 41.768 42.059 0.092 0.000 0.906 109 L HN 0.236 nan 8.230 nan 0.000 0.436 110 E N 0.883 121.126 120.200 0.072 0.000 2.160 110 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 110 E C 1.857 178.486 176.600 0.049 0.000 0.991 110 E CA 1.138 57.559 56.400 0.035 0.000 0.810 110 E CB 0.077 29.778 29.700 0.001 0.000 0.742 110 E HN 0.461 nan 8.360 nan 0.000 0.466 111 A N -0.431 122.445 122.820 0.095 0.000 2.278 111 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 111 A C 1.479 179.159 177.584 0.159 0.000 1.213 111 A CA 0.847 52.939 52.037 0.093 0.000 0.840 111 A CB -0.040 18.994 19.000 0.056 0.000 0.866 111 A HN 0.452 nan 8.150 nan 0.000 0.489 112 G N -2.290 106.610 108.800 0.167 0.000 2.211 112 G HA2 0.159 4.119 3.960 -0.000 0.000 0.201 112 G HA3 0.159 4.119 3.960 -0.000 0.000 0.201 112 G C 0.471 175.476 174.900 0.175 0.000 0.997 112 G CA 0.046 45.242 45.100 0.159 0.000 0.652 112 G HN 1.433 nan 8.290 nan 0.000 0.500 113 A N -0.022 122.926 122.820 0.214 0.000 2.313 113 A HA 0.778 5.098 4.320 -0.000 0.000 0.261 113 A C 1.139 178.762 177.584 0.065 0.000 1.090 113 A CA 0.929 53.022 52.037 0.093 0.000 0.807 113 A CB 0.524 19.508 19.000 -0.027 0.000 1.055 113 A HN 0.289 nan 8.150 nan 0.000 0.492 114 K N -0.340 120.081 120.400 0.034 0.000 2.313 114 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 114 K C -0.241 176.417 176.600 0.096 0.000 1.061 114 K CA 0.655 56.977 56.287 0.059 0.000 0.980 114 K CB 0.211 32.743 32.500 0.054 0.000 0.888 114 K HN 0.463 nan 8.250 nan 0.000 0.502 115 K N 1.107 121.540 120.400 0.054 0.000 2.469 115 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 115 K C -1.136 175.466 176.600 0.003 0.000 0.939 115 K CA -0.702 55.630 56.287 0.076 0.000 0.812 115 K CB 2.812 35.351 32.500 0.065 0.000 1.301 115 K HN -0.251 nan 8.250 nan 0.000 0.433 116 V N 3.234 123.172 119.914 0.039 0.000 2.588 116 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 116 V C -0.293 175.806 176.094 0.009 0.000 1.042 116 V CA -0.818 61.480 62.300 -0.003 0.000 0.877 116 V CB 1.867 33.739 31.823 0.081 0.000 0.996 116 V HN 0.606 nan 8.190 nan 0.000 0.425 117 I N 5.690 126.242 120.570 -0.031 0.000 2.359 117 I HA 0.425 4.595 4.170 -0.000 0.000 0.284 117 I C -0.296 175.841 176.117 0.033 0.000 1.018 117 I CA -0.303 60.991 61.300 -0.010 0.000 1.173 117 I CB 1.357 39.327 38.000 -0.049 0.000 1.326 117 I HN 0.452 nan 8.210 nan 0.000 0.462 118 I N 5.449 126.063 120.570 0.073 0.000 2.452 118 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 118 I C 1.236 177.439 176.117 0.144 0.000 1.079 118 I CA 0.070 61.439 61.300 0.115 0.000 1.387 118 I CB 1.084 39.156 38.000 0.121 0.000 1.404 118 I HN 0.629 nan 8.210 nan 0.000 0.522 119 S N 5.384 121.192 115.700 0.180 0.000 3.033 119 S HA 0.564 5.034 4.470 -0.000 0.000 0.258 119 S C 0.142 174.879 174.600 0.228 0.000 1.207 119 S CA -0.169 58.216 58.200 0.308 0.000 1.248 119 S CB -0.387 63.004 63.200 0.318 0.000 0.932 119 S HN 0.787 nan 8.310 nan 0.000 0.472 120 A N 0.501 123.426 122.820 0.174 0.000 2.490 120 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 120 A C -3.297 174.333 177.584 0.077 0.000 1.047 120 A CA -1.430 50.651 52.037 0.073 0.000 0.632 120 A CB -0.143 18.872 19.000 0.026 0.000 1.323 120 A HN 0.313 nan 8.150 nan 0.000 0.448 121 P HA 0.456 nan 4.420 nan 0.000 0.271 121 P C -0.950 176.377 177.300 0.044 0.000 1.238 121 P CA 0.293 63.416 63.100 0.038 0.000 0.794 121 P CB 0.306 32.017 31.700 0.018 0.000 0.959 122 K N 1.550 121.979 120.400 0.049 0.000 2.553 122 K HA 0.341 4.661 4.320 -0.000 0.000 0.250 122 K C -0.652 175.975 176.600 0.046 0.000 0.953 122 K CA -0.483 55.829 56.287 0.042 0.000 0.800 122 K CB 0.573 33.099 32.500 0.043 0.000 1.243 122 K HN 0.314 nan 8.250 nan 0.000 0.435 123 N N 1.179 119.901 118.700 0.037 0.000 2.741 123 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 123 N C -0.282 175.255 175.510 0.045 0.000 1.115 123 N CA 1.135 54.209 53.050 0.039 0.000 0.724 123 N CB -0.622 37.892 38.487 0.044 0.000 1.090 123 N HN 0.819 nan 8.380 nan 0.000 0.558 124 E N 0.521 120.744 120.200 0.037 0.000 2.371 124 E HA 0.122 4.472 4.350 -0.000 0.000 0.257 124 E C 0.305 176.913 176.600 0.012 0.000 1.134 124 E CA -0.070 56.351 56.400 0.036 0.000 0.919 124 E CB 0.809 30.525 29.700 0.026 0.000 1.025 124 E HN -0.053 nan 8.360 nan 0.000 0.438 125 D N 0.507 120.908 120.400 0.001 0.000 2.224 125 D HA 0.157 4.797 4.640 -0.000 0.000 0.205 125 D C 0.564 176.740 176.300 -0.207 0.000 0.965 125 D CA 0.890 54.867 54.000 -0.039 0.000 0.852 125 D CB 0.346 41.151 40.800 0.009 0.000 0.947 125 D HN 0.445 nan 8.370 nan 0.000 0.494 126 I N -0.896 119.543 120.570 -0.219 0.000 2.763 126 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 126 I C -1.625 174.420 176.117 -0.120 0.000 1.610 126 I CA -0.242 60.910 61.300 -0.246 0.000 1.002 126 I CB 2.171 39.843 38.000 -0.547 0.000 1.416 126 I HN -0.360 nan 8.210 nan 0.000 0.479 127 T N 7.219 121.728 114.554 -0.076 0.000 2.758 127 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 127 T C -0.431 174.244 174.700 -0.041 0.000 0.981 127 T CA -0.212 61.865 62.100 -0.039 0.000 0.965 127 T CB 0.795 69.651 68.868 -0.020 0.000 0.927 127 T HN 0.270 nan 8.240 nan 0.000 0.448 128 I N 2.755 123.301 120.570 -0.040 0.000 2.530 128 I HA 0.553 4.723 4.170 -0.000 0.000 0.297 128 I C -0.685 175.395 176.117 -0.062 0.000 1.011 128 I CA -1.147 60.119 61.300 -0.056 0.000 1.107 128 I CB 2.220 40.174 38.000 -0.076 0.000 1.285 128 I HN 0.234 nan 8.210 nan 0.000 0.436 129 V N 6.306 126.176 119.914 -0.073 0.000 2.409 129 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 129 V C 0.185 176.218 176.094 -0.102 0.000 1.017 129 V CA -0.732 61.526 62.300 -0.071 0.000 0.841 129 V CB 1.599 33.390 31.823 -0.054 0.000 1.003 129 V HN 0.604 nan 8.190 nan 0.000 0.426 130 M N 3.462 122.987 119.600 -0.124 0.000 2.260 130 M HA 0.233 4.713 4.480 -0.000 0.000 0.348 130 M C 1.425 177.663 176.300 -0.103 0.000 1.342 130 M CA 1.396 56.605 55.300 -0.151 0.000 1.040 130 M CB -0.395 32.117 32.600 -0.147 0.000 1.810 130 M HN 1.047 nan 8.290 nan 0.000 0.453 131 G N 2.653 111.386 108.800 -0.111 0.000 2.194 131 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 131 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 131 G C 0.480 175.347 174.900 -0.055 0.000 0.987 131 G CA 0.209 45.269 45.100 -0.066 0.000 0.635 131 G HN 0.541 nan 8.290 nan 0.000 0.520 132 V N 0.553 120.426 119.914 -0.068 0.000 2.996 132 V HA 0.256 4.376 4.120 -0.000 0.000 0.235 132 V C 1.301 177.365 176.094 -0.051 0.000 1.205 132 V CA 1.650 63.918 62.300 -0.053 0.000 1.225 132 V CB 0.470 32.260 31.823 -0.056 0.000 0.995 132 V HN 0.731 nan 8.190 nan 0.000 0.484 133 N N 0.189 118.849 118.700 -0.066 0.000 2.361 133 N HA -0.031 4.709 4.740 -0.000 0.000 0.253 133 N C 1.234 176.710 175.510 -0.056 0.000 1.413 133 N CA 0.073 53.096 53.050 -0.045 0.000 0.821 133 N CB -0.179 38.292 38.487 -0.027 0.000 1.380 133 N HN 0.496 nan 8.380 nan 0.000 0.493 134 Q N 0.914 120.625 119.800 -0.149 0.000 2.364 134 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 134 Q C 0.253 176.224 176.000 -0.049 0.000 0.970 134 Q CA 1.465 57.114 55.803 -0.256 0.000 0.888 134 Q CB -0.369 27.920 28.738 -0.750 0.000 0.951 134 Q HN 0.417 nan 8.270 nan 0.000 0.469 135 D N 0.934 121.344 120.400 0.017 0.000 2.310 135 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 135 D C 1.158 177.550 176.300 0.154 0.000 0.965 135 D CA 0.599 54.681 54.000 0.138 0.000 0.879 135 D CB -0.068 40.781 40.800 0.082 0.000 0.921 135 D HN 0.080 nan 8.370 nan 0.000 0.510 136 K N -0.147 120.334 120.400 0.134 0.000 2.418 136 K HA -0.005 4.315 4.320 -0.000 0.000 0.195 136 K C 0.839 177.593 176.600 0.256 0.000 1.035 136 K CA -0.278 56.097 56.287 0.147 0.000 1.003 136 K CB -0.483 32.079 32.500 0.103 0.000 0.793 136 K HN 0.398 nan 8.250 nan 0.000 0.494 137 Y N 2.963 123.383 120.300 0.200 0.000 2.153 137 Y HA -0.060 4.490 4.550 -0.000 0.000 0.383 137 Y C -1.169 174.842 175.900 0.187 0.000 1.281 137 Y CA -0.074 58.219 58.100 0.322 0.000 1.804 137 Y CB 0.402 39.045 38.460 0.306 0.000 1.546 137 Y HN -0.077 nan 8.280 nan 0.000 0.694 138 P HA 0.059 nan 4.420 nan 0.000 0.330 138 P C 0.628 177.769 177.300 -0.265 0.000 1.107 138 P CA 0.311 63.129 63.100 -0.472 0.000 1.224 138 P CB 0.551 32.169 31.700 -0.136 0.000 1.303 139 K N 1.522 121.758 120.400 -0.274 0.000 2.076 139 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 139 K C 1.637 178.157 176.600 -0.134 0.000 1.051 139 K CA 1.578 57.789 56.287 -0.127 0.000 0.949 139 K CB -0.432 31.997 32.500 -0.119 0.000 0.726 139 K HN 0.017 nan 8.250 nan 0.000 0.443 140 A N 0.222 122.812 122.820 -0.383 0.000 2.267 140 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 140 A C -0.162 177.130 177.584 -0.487 0.000 1.192 140 A CA -0.087 51.742 52.037 -0.347 0.000 0.851 140 A CB -0.181 18.624 19.000 -0.326 0.000 0.881 140 A HN 0.404 nan 8.150 nan 0.000 0.494 141 H N -0.746 117.918 119.070 -0.677 0.000 2.551 141 H HA 0.486 5.042 4.556 -0.000 0.000 0.321 141 H C 0.038 175.017 175.328 -0.582 0.000 1.028 141 H CA -0.778 54.956 56.048 -0.524 0.000 1.215 141 H CB 0.866 30.509 29.762 -0.199 0.000 1.414 141 H HN 0.397 nan 8.280 nan 0.000 0.480 142 H N 1.559 120.764 119.070 0.225 0.000 3.266 142 H HA 0.136 4.692 4.556 -0.000 0.000 0.246 142 H C -0.056 175.351 175.328 0.131 0.000 0.998 142 H CA 0.211 56.356 56.048 0.162 0.000 1.152 142 H CB 1.174 31.002 29.762 0.109 0.000 1.466 142 H HN 0.241 nan 8.280 nan 0.000 0.481 143 V N 3.429 123.459 119.914 0.193 0.000 2.304 143 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 143 V C -0.510 175.632 176.094 0.080 0.000 1.018 143 V CA -0.424 61.957 62.300 0.136 0.000 0.814 143 V CB 0.931 32.833 31.823 0.132 0.000 1.021 143 V HN 0.058 nan 8.190 nan 0.000 0.440 144 I N 3.420 124.030 120.570 0.067 0.000 2.441 144 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 144 I C 0.366 176.499 176.117 0.026 0.000 0.994 144 I CA 0.036 61.353 61.300 0.028 0.000 1.144 144 I CB 2.100 40.114 38.000 0.023 0.000 1.314 144 I HN 0.515 nan 8.210 nan 0.000 0.445 145 S N 3.983 119.693 115.700 0.016 0.000 2.475 145 S HA 0.330 4.800 4.470 -0.000 0.000 0.298 145 S C 0.363 174.982 174.600 0.032 0.000 1.119 145 S CA -0.592 57.633 58.200 0.041 0.000 1.085 145 S CB 0.601 63.826 63.200 0.042 0.000 1.028 145 S HN 0.754 nan 8.310 nan 0.000 0.489 146 N N 2.917 121.661 118.700 0.073 0.000 2.276 146 N HA 0.280 5.020 4.740 -0.000 0.000 0.212 146 N C 0.590 176.206 175.510 0.178 0.000 1.127 146 N CA 0.441 53.520 53.050 0.049 0.000 0.834 146 N CB -0.088 38.361 38.487 -0.064 0.000 1.014 146 N HN 0.916 nan 8.380 nan 0.000 0.491 147 A N 0.386 123.299 122.820 0.155 0.000 6.226 147 A HA -0.233 4.087 4.320 -0.000 0.000 0.254 147 A C 0.243 177.944 177.584 0.195 0.000 2.160 147 A CA 0.673 52.792 52.037 0.137 0.000 0.705 147 A CB -1.830 17.224 19.000 0.089 0.000 1.036 147 A HN 0.571 nan 8.150 nan 0.000 0.366 148 S N -1.002 114.750 115.700 0.087 0.000 2.745 148 S HA 0.781 5.251 4.470 -0.000 0.000 0.292 148 S C 1.266 175.871 174.600 0.009 0.000 1.133 148 S CA 0.467 58.639 58.200 -0.047 0.000 0.998 148 S CB 1.583 64.764 63.200 -0.032 0.000 1.087 148 S HN 2.365 nan 8.310 nan 0.000 0.551 149 A N 0.886 123.648 122.820 -0.097 0.000 1.930 149 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 149 A C 2.108 179.688 177.584 -0.007 0.000 1.175 149 A CA 1.914 54.028 52.037 0.129 0.000 0.627 149 A CB -1.780 17.363 19.000 0.240 0.000 0.815 149 A HN 0.863 nan 8.150 nan 0.000 0.443 150 T N -0.268 114.286 114.554 -0.000 0.000 2.777 150 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 150 T C 1.973 176.545 174.700 -0.214 0.000 1.040 150 T CA 1.927 63.911 62.100 -0.193 0.000 1.141 150 T CB -0.485 68.417 68.868 0.058 0.000 0.868 150 T HN 0.525 nan 8.240 nan 0.000 0.444 151 T N 1.988 116.485 114.554 -0.095 0.000 2.867 151 T HA -0.051 4.298 4.350 -0.000 0.000 0.268 151 T C 1.904 176.544 174.700 -0.100 0.000 1.057 151 T CA 1.035 63.080 62.100 -0.092 0.000 1.136 151 T CB -0.393 68.451 68.868 -0.039 0.000 0.874 151 T HN 0.371 nan 8.240 nan 0.000 0.466 152 N N -0.101 118.570 118.700 -0.048 0.000 2.396 152 N HA -0.021 4.719 4.740 -0.000 0.000 0.180 152 N C 1.868 177.328 175.510 -0.084 0.000 1.028 152 N CA 0.503 53.540 53.050 -0.021 0.000 0.893 152 N CB -0.181 38.366 38.487 0.100 0.000 0.967 152 N HN 0.387 nan 8.380 nan 0.000 0.440 153 C N -0.735 118.430 119.300 -0.225 0.000 2.538 153 C HA 0.232 4.692 4.460 -0.000 0.000 0.281 153 C C 2.334 177.269 174.990 -0.092 0.000 1.320 153 C CA -0.054 58.822 59.018 -0.237 0.000 1.714 153 C CB -0.993 26.282 27.740 -0.774 0.000 2.095 153 C HN 0.434 nan 8.230 nan 0.000 0.497 154 L N 2.281 123.351 121.223 -0.254 0.000 2.023 154 L HA 0.210 4.550 4.340 -0.000 0.000 0.205 154 L C 2.710 179.189 176.870 -0.652 0.000 1.073 154 L CA 2.588 57.095 54.840 -0.554 0.000 0.745 154 L CB -1.186 40.648 42.059 -0.376 0.000 0.900 154 L HN 0.353 nan 8.230 nan 0.000 0.435 155 A N 0.187 122.806 122.820 -0.336 0.000 1.903 155 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 155 A C 0.180 177.642 177.584 -0.203 0.000 1.191 155 A CA 2.412 54.303 52.037 -0.245 0.000 0.638 155 A CB -2.223 16.692 19.000 -0.142 0.000 0.823 155 A HN 0.448 nan 8.150 nan 0.000 0.451 156 P HA -0.191 nan 4.420 nan 0.000 0.215 156 P C 1.442 178.771 177.300 0.048 0.000 1.157 156 P CA 1.761 64.853 63.100 -0.013 0.000 0.874 156 P CB -0.249 31.485 31.700 0.056 0.000 0.790 157 F N -1.957 117.996 119.950 0.004 0.000 2.615 157 F HA 0.370 4.897 4.527 -0.000 0.000 0.297 157 F C 1.962 177.783 175.800 0.036 0.000 1.124 157 F CA 0.438 58.454 58.000 0.027 0.000 1.451 157 F CB -1.432 37.591 39.000 0.038 0.000 1.103 157 F HN -0.197 nan 8.300 nan 0.000 0.569 158 A N 1.555 124.145 122.820 -0.383 0.000 1.930 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 158 A C 2.410 179.975 177.584 -0.031 0.000 1.175 158 A CA 1.657 53.559 52.037 -0.225 0.000 0.627 158 A CB -0.753 18.045 19.000 -0.336 0.000 0.815 158 A HN 0.501 nan 8.150 nan 0.000 0.443 159 K N -0.048 120.329 120.400 -0.038 0.000 2.026 159 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 159 K C 1.784 178.409 176.600 0.041 0.000 1.048 159 K CA 1.796 58.093 56.287 0.016 0.000 0.929 159 K CB -0.328 32.168 32.500 -0.008 0.000 0.713 159 K HN 0.208 nan 8.250 nan 0.000 0.439 160 V N 2.072 122.016 119.914 0.050 0.000 2.261 160 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 160 V C 2.462 178.557 176.094 0.001 0.000 1.047 160 V CA 1.723 64.038 62.300 0.025 0.000 1.015 160 V CB -0.430 31.442 31.823 0.082 0.000 0.642 160 V HN 0.336 nan 8.190 nan 0.000 0.446 161 L N -0.566 120.739 121.223 0.136 0.000 2.042 161 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 161 L C 2.634 179.605 176.870 0.167 0.000 1.076 161 L CA 2.220 57.204 54.840 0.240 0.000 0.749 161 L CB -0.807 41.442 42.059 0.316 0.000 0.893 161 L HN 0.459 nan 8.230 nan 0.000 0.432 162 H N 0.197 119.285 119.070 0.030 0.000 2.357 162 H HA -0.126 4.430 4.556 -0.000 0.000 0.301 162 H C 2.151 177.453 175.328 -0.043 0.000 1.082 162 H CA 1.715 57.767 56.048 0.008 0.000 1.342 162 H CB 0.155 29.912 29.762 -0.010 0.000 1.389 162 H HN 0.284 nan 8.280 nan 0.000 0.511 163 E N -0.407 119.707 120.200 -0.143 0.000 2.106 163 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 163 E C 2.085 178.509 176.600 -0.294 0.000 0.984 163 E CA 1.003 57.270 56.400 -0.221 0.000 0.806 163 E CB 0.169 29.794 29.700 -0.126 0.000 0.750 163 E HN 0.537 nan 8.360 nan 0.000 0.458 164 Q N -0.935 118.610 119.800 -0.426 0.000 2.204 164 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 164 Q C 1.485 177.015 176.000 -0.783 0.000 0.946 164 Q CA 1.074 56.430 55.803 -0.745 0.000 0.859 164 Q CB 0.292 28.286 28.738 -1.241 0.000 0.946 164 Q HN 0.370 nan 8.270 nan 0.000 0.474 165 F N -1.091 118.839 119.950 -0.033 0.000 2.819 165 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 165 F C 0.793 176.574 175.800 -0.032 0.000 1.041 165 F CA 0.073 58.061 58.000 -0.021 0.000 1.184 165 F CB 0.838 39.845 39.000 0.012 0.000 1.019 165 F HN -0.000 nan 8.300 nan 0.000 0.590 166 G N 2.654 111.494 108.800 0.066 0.000 3.295 166 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 166 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 166 G C -0.864 174.178 174.900 0.237 0.000 0.958 166 G CA -0.914 44.209 45.100 0.038 0.000 0.787 166 G HN 0.194 nan 8.290 nan 0.000 0.523 167 I N 2.856 123.689 120.570 0.439 0.000 2.331 167 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 167 I C 1.627 177.834 176.117 0.151 0.000 0.998 167 I CA -0.922 60.519 61.300 0.235 0.000 1.267 167 I CB 1.497 39.586 38.000 0.148 0.000 1.386 167 I HN 0.328 nan 8.210 nan 0.000 0.476 168 V N 6.205 126.175 119.914 0.094 0.000 2.379 168 V HA 0.056 4.176 4.120 -0.000 0.000 0.243 168 V C 0.669 176.781 176.094 0.030 0.000 1.035 168 V CA 1.177 63.513 62.300 0.061 0.000 1.035 168 V CB -0.470 31.382 31.823 0.047 0.000 0.673 168 V HN 0.915 nan 8.190 nan 0.000 0.457 169 R N -1.410 119.105 120.500 0.025 0.000 2.728 169 R HA 0.633 4.973 4.340 -0.000 0.000 0.274 169 R C -0.718 175.588 176.300 0.011 0.000 1.032 169 R CA -0.326 55.778 56.100 0.006 0.000 0.866 169 R CB 1.351 31.653 30.300 0.004 0.000 1.263 169 R HN 0.219 nan 8.270 nan 0.000 0.475 170 G N 0.649 109.449 108.800 0.000 0.000 2.547 170 G HA2 0.564 4.524 3.960 -0.000 0.000 0.291 170 G HA3 0.564 4.524 3.960 -0.000 0.000 0.291 170 G C -1.522 173.377 174.900 -0.002 0.000 1.471 170 G CA -1.106 43.998 45.100 0.006 0.000 0.798 170 G HN 0.391 nan 8.290 nan 0.000 0.504 171 M N 0.487 120.090 119.600 0.005 0.000 2.457 171 M HA 0.622 5.102 4.480 -0.000 0.000 0.300 171 M C -0.410 175.895 176.300 0.009 0.000 1.141 171 M CA -0.780 54.521 55.300 0.001 0.000 0.901 171 M CB 2.676 35.277 32.600 0.001 0.000 1.687 171 M HN 0.761 nan 8.290 nan 0.000 0.449 172 M N 0.042 119.646 119.600 0.006 0.000 2.619 172 M HA 0.868 5.348 4.480 -0.000 0.000 0.297 172 M C -1.179 175.131 176.300 0.016 0.000 1.229 172 M CA -0.290 55.021 55.300 0.017 0.000 0.860 172 M CB 2.504 35.116 32.600 0.020 0.000 1.741 172 M HN 0.439 nan 8.290 nan 0.000 0.462 173 T N 0.552 115.119 114.554 0.022 0.000 2.921 173 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 173 T C -1.311 173.414 174.700 0.042 0.000 1.013 173 T CA -0.611 61.504 62.100 0.024 0.000 0.990 173 T CB 1.836 70.710 68.868 0.010 0.000 1.023 173 T HN 0.829 nan 8.240 nan 0.000 0.447 174 T N 2.519 117.116 114.554 0.073 0.000 2.770 174 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 174 T C -0.406 174.360 174.700 0.109 0.000 0.988 174 T CA -0.468 61.707 62.100 0.125 0.000 0.957 174 T CB 0.321 69.333 68.868 0.240 0.000 0.930 174 T HN 0.335 nan 8.240 nan 0.000 0.443 175 V N 7.789 127.733 119.914 0.051 0.000 2.356 175 V HA 0.288 4.408 4.120 -0.000 0.000 0.258 175 V C 0.353 176.471 176.094 0.041 0.000 1.065 175 V CA -0.575 61.743 62.300 0.030 0.000 0.935 175 V CB -0.102 31.704 31.823 -0.028 0.000 1.061 175 V HN 0.797 nan 8.190 nan 0.000 0.484 176 H N 2.999 122.054 119.070 -0.024 0.000 2.492 176 H HA 0.467 5.023 4.556 0.000 0.000 0.345 176 H C 0.058 175.345 175.328 -0.068 0.000 1.136 176 H CA -0.394 55.624 56.048 -0.050 0.000 1.202 176 H CB 2.107 31.870 29.762 0.001 0.000 1.524 176 H HN 0.569 nan 8.280 nan 0.000 0.506 177 S N 3.045 118.761 115.700 0.027 0.000 2.584 177 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 177 S C -0.404 174.277 174.600 0.134 0.000 1.346 177 S CA -0.430 57.730 58.200 -0.067 0.000 1.018 177 S CB 0.046 63.101 63.200 -0.242 0.000 0.899 177 S HN 0.471 nan 8.310 nan 0.000 0.542 178 Y N 0.263 120.626 120.300 0.105 0.000 2.330 178 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 178 Y C 0.742 176.685 175.900 0.070 0.000 1.278 178 Y CA -0.963 57.176 58.100 0.064 0.000 1.453 178 Y CB -0.482 37.993 38.460 0.026 0.000 1.342 178 Y HN 0.633 nan 8.280 nan 0.000 0.590 179 T N -2.462 112.272 114.554 0.300 0.000 2.804 179 T HA 0.318 4.668 4.350 -0.000 0.000 0.290 179 T C 0.225 175.014 174.700 0.148 0.000 1.099 179 T CA -1.052 61.169 62.100 0.203 0.000 1.011 179 T CB 1.173 70.106 68.868 0.109 0.000 1.291 179 T HN 0.580 nan 8.240 nan 0.000 0.523 180 N N 0.360 119.124 118.700 0.106 0.000 2.609 180 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 180 N C 0.835 176.379 175.510 0.058 0.000 1.157 180 N CA 0.683 53.775 53.050 0.070 0.000 0.918 180 N CB -0.285 38.237 38.487 0.059 0.000 0.978 180 N HN 0.745 nan 8.380 nan 0.000 0.448 181 D N -0.257 120.184 120.400 0.067 0.000 2.349 181 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 181 D C 0.648 177.037 176.300 0.149 0.000 1.016 181 D CA 0.349 54.406 54.000 0.096 0.000 0.870 181 D CB 0.526 41.380 40.800 0.091 0.000 0.917 181 D HN 0.230 nan 8.370 nan 0.000 0.524 182 Q N -0.401 119.444 119.800 0.075 0.000 2.204 182 Q HA 0.441 4.781 4.340 -0.000 0.000 0.175 182 Q C -0.185 175.830 176.000 0.025 0.000 1.020 182 Q CA -0.623 55.195 55.803 0.025 0.000 1.078 182 Q CB 0.846 29.576 28.738 -0.013 0.000 1.228 182 Q HN -0.066 nan 8.270 nan 0.000 0.550 183 R N 0.256 120.741 120.500 -0.025 0.000 2.750 183 R HA 0.370 4.710 4.340 -0.000 0.000 0.281 183 R C 0.926 177.178 176.300 -0.080 0.000 0.972 183 R CA -0.387 55.697 56.100 -0.026 0.000 0.912 183 R CB 0.838 31.142 30.300 0.005 0.000 1.187 183 R HN 0.656 nan 8.270 nan 0.000 0.464 184 I N 0.834 121.359 120.570 -0.075 0.000 2.163 184 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 184 I C 0.537 176.611 176.117 -0.071 0.000 1.081 184 I CA 1.444 62.688 61.300 -0.095 0.000 1.353 184 I CB 0.137 38.095 38.000 -0.070 0.000 1.054 184 I HN 0.194 nan 8.210 nan 0.000 0.407 185 L N 1.123 122.320 121.223 -0.045 0.000 2.504 185 L HA 0.257 4.596 4.340 -0.000 0.000 0.265 185 L C -1.361 175.496 176.870 -0.021 0.000 0.975 185 L CA -0.805 54.016 54.840 -0.033 0.000 0.864 185 L CB 1.544 43.587 42.059 -0.027 0.000 1.212 185 L HN 0.057 nan 8.230 nan 0.000 0.416 186 D N 3.481 123.869 120.400 -0.021 0.000 4.554 186 D HA -0.187 4.453 4.640 -0.000 0.000 0.185 186 D C -0.650 175.649 176.300 -0.001 0.000 1.202 186 D CA 1.361 55.355 54.000 -0.011 0.000 0.870 186 D CB -0.245 40.548 40.800 -0.010 0.000 1.028 186 D HN 0.254 nan 8.370 nan 0.000 0.550 187 L N 1.888 123.118 121.223 0.010 0.000 2.323 187 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 187 L C -1.825 175.071 176.870 0.044 0.000 1.012 187 L CA -2.229 52.624 54.840 0.021 0.000 0.820 187 L CB 1.775 43.846 42.059 0.020 0.000 1.334 187 L HN 0.012 nan 8.230 nan 0.000 0.427 191 K N 0.869 121.347 120.400 0.129 0.000 2.074 191 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 191 K C 0.471 177.200 176.600 0.215 0.000 1.048 191 K CA 1.473 57.840 56.287 0.133 0.000 0.926 191 K CB 0.125 32.650 32.500 0.042 0.000 0.713 191 K HN 0.282 nan 8.250 nan 0.000 0.444 192 D N 0.881 121.531 120.400 0.416 0.000 2.380 192 D HA 0.057 4.697 4.640 -0.000 0.000 0.230 192 D C 0.768 177.053 176.300 -0.026 0.000 1.154 192 D CA -0.091 53.960 54.000 0.084 0.000 0.859 192 D CB 0.850 41.613 40.800 -0.061 0.000 1.045 192 D HN 0.010 nan 8.370 nan 0.000 0.495 193 L N 3.512 124.734 121.223 -0.001 0.000 2.450 193 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 193 L C 2.333 179.170 176.870 -0.055 0.000 1.149 193 L CA 0.640 55.472 54.840 -0.014 0.000 0.816 193 L CB -0.089 41.970 42.059 -0.001 0.000 0.932 193 L HN 0.278 nan 8.230 nan 0.000 0.449 194 R N -0.155 120.292 120.500 -0.089 0.000 2.090 194 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 194 R C 2.073 178.284 176.300 -0.149 0.000 1.100 194 R CA 0.359 56.404 56.100 -0.092 0.000 0.991 194 R CB -0.162 30.094 30.300 -0.074 0.000 0.893 194 R HN 0.326 nan 8.270 nan 0.000 0.443 195 R N 0.877 121.209 120.500 -0.280 0.000 2.328 195 R HA 0.058 4.398 4.340 -0.000 0.000 0.207 195 R C 1.818 177.902 176.300 -0.361 0.000 1.056 195 R CA 0.766 56.618 56.100 -0.414 0.000 1.016 195 R CB -0.055 29.772 30.300 -0.788 0.000 0.872 195 R HN 0.147 nan 8.270 nan 0.000 0.471 196 A N 1.087 123.772 122.820 -0.226 0.000 2.119 196 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 196 A C 0.636 178.195 177.584 -0.040 0.000 1.152 196 A CA 0.388 52.395 52.037 -0.050 0.000 0.708 196 A CB 0.109 19.120 19.000 0.018 0.000 0.805 196 A HN 0.006 nan 8.150 nan 0.000 0.460 197 R N -0.093 120.370 120.500 -0.062 0.000 2.459 197 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 197 R C 0.259 176.529 176.300 -0.050 0.000 1.050 197 R CA 0.085 56.158 56.100 -0.045 0.000 1.055 197 R CB -0.014 30.262 30.300 -0.039 0.000 1.045 197 R HN 0.205 nan 8.270 nan 0.000 0.495 198 A N 1.979 124.773 122.820 -0.044 0.000 2.547 198 A HA 0.065 4.384 4.320 -0.000 0.000 0.269 198 A C 1.483 179.027 177.584 -0.067 0.000 1.041 198 A CA 0.857 52.860 52.037 -0.057 0.000 0.855 198 A CB -0.316 18.658 19.000 -0.043 0.000 0.934 198 A HN 0.861 nan 8.150 nan 0.000 0.521 199 A N 3.302 126.053 122.820 -0.115 0.000 1.933 199 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 199 A C 2.137 179.671 177.584 -0.083 0.000 1.175 199 A CA 1.970 53.929 52.037 -0.130 0.000 0.628 199 A CB -0.445 18.383 19.000 -0.287 0.000 0.814 199 A HN 1.836 nan 8.150 nan 0.000 0.444 200 A N -1.371 121.363 122.820 -0.143 0.000 2.278 200 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 200 A C 1.503 179.105 177.584 0.029 0.000 1.213 200 A CA 0.548 52.581 52.037 -0.007 0.000 0.840 200 A CB -0.063 18.907 19.000 -0.050 0.000 0.866 200 A HN 0.378 nan 8.150 nan 0.000 0.489 201 E N -0.409 119.795 120.200 0.006 0.000 2.447 201 E HA 0.181 4.531 4.350 -0.000 0.000 0.204 201 E C -0.182 176.428 176.600 0.017 0.000 0.977 201 E CA 0.398 56.803 56.400 0.009 0.000 0.950 201 E CB 0.617 30.313 29.700 -0.007 0.000 0.975 201 E HN 0.425 nan 8.360 nan 0.000 0.496 202 S N -0.196 115.517 115.700 0.022 0.000 2.685 202 S HA 0.528 4.998 4.470 -0.000 0.000 0.282 202 S C -0.210 174.410 174.600 0.033 0.000 1.159 202 S CA -0.682 57.530 58.200 0.021 0.000 0.833 202 S CB 1.738 64.942 63.200 0.006 0.000 1.151 202 S HN -0.016 nan 8.310 nan 0.000 0.485 203 I N 1.842 122.426 120.570 0.024 0.000 2.325 203 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 203 I C -0.959 175.167 176.117 0.014 0.000 1.019 203 I CA -0.104 61.211 61.300 0.025 0.000 1.302 203 I CB 0.461 38.472 38.000 0.017 0.000 1.401 203 I HN 0.379 nan 8.210 nan 0.000 0.485 204 I N 8.855 129.434 120.570 0.014 0.000 2.390 204 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 204 I C -2.395 173.716 176.117 -0.011 0.000 1.016 204 I CA -2.001 59.296 61.300 -0.005 0.000 1.151 204 I CB 1.398 39.389 38.000 -0.016 0.000 1.293 204 I HN 0.216 nan 8.210 nan 0.000 0.458 205 P HA 0.169 nan 4.420 nan 0.000 0.271 205 P C -0.271 177.013 177.300 -0.027 0.000 1.216 205 P CA 0.198 63.290 63.100 -0.013 0.000 0.771 205 P CB 1.066 32.760 31.700 -0.011 0.000 0.864 206 T N 0.331 114.869 114.554 -0.027 0.000 2.711 206 T HA 0.521 4.871 4.350 -0.000 0.000 0.302 206 T C -0.609 174.074 174.700 -0.028 0.000 1.373 206 T CA -0.433 61.644 62.100 -0.039 0.000 1.000 206 T CB 0.494 69.323 68.868 -0.063 0.000 1.483 206 T HN 0.392 nan 8.240 nan 0.000 0.499 207 T N -0.389 114.148 114.554 -0.028 0.000 2.788 207 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 207 T C -0.068 174.619 174.700 -0.022 0.000 0.984 207 T CA -0.375 61.713 62.100 -0.019 0.000 0.972 207 T CB 1.193 70.053 68.868 -0.012 0.000 1.039 207 T HN 0.790 nan 8.240 nan 0.000 0.530 208 T N -0.897 113.649 114.554 -0.013 0.000 3.291 208 T HA 0.529 4.879 4.350 -0.000 0.000 0.344 208 T C 0.733 175.428 174.700 -0.009 0.000 1.293 208 T CA -0.093 62.002 62.100 -0.009 0.000 1.108 208 T CB 0.812 69.685 68.868 0.007 0.000 1.231 208 T HN 0.967 nan 8.240 nan 0.000 0.474 209 G N 1.706 110.500 108.800 -0.010 0.000 3.088 209 G HA2 0.399 4.359 3.960 -0.000 0.000 0.217 209 G HA3 0.399 4.359 3.960 -0.000 0.000 0.217 209 G C 1.620 176.509 174.900 -0.019 0.000 1.159 209 G CA 0.762 45.855 45.100 -0.012 0.000 0.760 209 G HN 1.011 nan 8.290 nan 0.000 0.550 210 A N 1.743 124.552 122.820 -0.019 0.000 1.881 210 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 210 A C 2.823 180.376 177.584 -0.052 0.000 1.215 210 A CA 2.738 54.755 52.037 -0.034 0.000 0.648 210 A CB -1.057 17.924 19.000 -0.032 0.000 0.832 210 A HN 0.886 nan 8.150 nan 0.000 0.455 211 A N -0.583 122.210 122.820 -0.046 0.000 1.873 211 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 211 A C 2.142 179.693 177.584 -0.056 0.000 1.193 211 A CA 2.132 54.136 52.037 -0.056 0.000 0.629 211 A CB -0.550 18.427 19.000 -0.039 0.000 0.826 211 A HN 0.596 nan 8.150 nan 0.000 0.447 212 K N -0.593 119.782 120.400 -0.041 0.000 2.155 212 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 212 K C 2.185 178.761 176.600 -0.040 0.000 1.052 212 K CA 0.851 57.115 56.287 -0.038 0.000 0.948 212 K CB -0.256 32.228 32.500 -0.026 0.000 0.728 212 K HN 0.449 nan 8.250 nan 0.000 0.448 213 A N 1.158 123.955 122.820 -0.038 0.000 2.015 213 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 213 A C 2.256 179.811 177.584 -0.049 0.000 1.163 213 A CA 0.983 52.999 52.037 -0.035 0.000 0.646 213 A CB -0.497 18.488 19.000 -0.026 0.000 0.806 213 A HN 0.052 nan 8.150 nan 0.000 0.448 214 V N -0.096 119.777 119.914 -0.069 0.000 2.469 214 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 214 V C 2.973 179.018 176.094 -0.081 0.000 1.064 214 V CA 1.807 64.053 62.300 -0.089 0.000 1.066 214 V CB -1.134 30.615 31.823 -0.123 0.000 0.667 214 V HN 0.619 nan 8.190 nan 0.000 0.461 215 A N -0.502 122.275 122.820 -0.071 0.000 2.019 215 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 215 A C 2.066 179.620 177.584 -0.049 0.000 1.164 215 A CA 1.473 53.471 52.037 -0.065 0.000 0.644 215 A CB -0.433 18.534 19.000 -0.055 0.000 0.805 215 A HN 0.428 nan 8.150 nan 0.000 0.449 216 L N -0.377 120.821 121.223 -0.042 0.000 2.083 216 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 216 L C 2.531 179.380 176.870 -0.035 0.000 1.083 216 L CA 2.105 56.925 54.840 -0.033 0.000 0.752 216 L CB -0.459 41.583 42.059 -0.028 0.000 0.899 216 L HN 0.457 nan 8.230 nan 0.000 0.433 217 V N -4.996 114.892 119.914 -0.043 0.000 3.565 217 V HA 0.215 4.334 4.120 -0.000 0.000 0.260 217 V C 0.798 176.866 176.094 -0.043 0.000 1.231 217 V CA 0.107 62.382 62.300 -0.042 0.000 1.100 217 V CB 0.068 31.862 31.823 -0.050 0.000 0.807 217 V HN 0.114 nan 8.190 nan 0.000 0.454 218 L N 2.164 123.355 121.223 -0.054 0.000 2.502 218 L HA 0.424 4.764 4.340 -0.000 0.000 0.249 218 L C -1.565 175.265 176.870 -0.067 0.000 1.446 218 L CA -1.274 53.532 54.840 -0.058 0.000 0.887 218 L CB 1.996 44.007 42.059 -0.081 0.000 1.126 218 L HN -0.002 nan 8.230 nan 0.000 0.509 219 P HA -0.235 nan 4.420 nan 0.000 0.218 219 P C 0.817 178.086 177.300 -0.052 0.000 1.146 219 P CA 1.446 64.523 63.100 -0.040 0.000 0.820 219 P CB 0.431 32.120 31.700 -0.019 0.000 0.778 220 E N -0.350 119.816 120.200 -0.057 0.000 2.338 220 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 220 E C 1.706 178.199 176.600 -0.179 0.000 1.007 220 E CA 0.547 56.905 56.400 -0.071 0.000 0.849 220 E CB -0.340 29.365 29.700 0.010 0.000 0.774 220 E HN 0.382 nan 8.360 nan 0.000 0.506 221 L N 0.911 122.007 121.223 -0.212 0.000 2.629 221 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 221 L C 0.911 177.706 176.870 -0.126 0.000 1.151 221 L CA -0.222 54.483 54.840 -0.225 0.000 0.924 221 L CB -0.002 41.911 42.059 -0.242 0.000 1.137 221 L HN -0.104 nan 8.230 nan 0.000 0.457 222 K N 1.476 121.822 120.400 -0.090 0.000 2.472 222 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 222 K C 1.141 177.712 176.600 -0.049 0.000 1.028 222 K CA 1.074 57.325 56.287 -0.059 0.000 1.045 222 K CB 0.608 33.083 32.500 -0.041 0.000 0.902 222 K HN 0.323 nan 8.250 nan 0.000 0.478 223 G N 4.086 112.862 108.800 -0.041 0.000 2.189 223 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 223 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 223 G C 0.756 175.636 174.900 -0.033 0.000 0.975 223 G CA 0.898 45.979 45.100 -0.031 0.000 0.644 223 G HN 0.724 nan 8.290 nan 0.000 0.537 224 K N -0.890 119.481 120.400 -0.048 0.000 2.354 224 K HA 0.428 4.748 4.320 -0.000 0.000 0.194 224 K C 0.850 177.425 176.600 -0.042 0.000 1.038 224 K CA 0.266 56.525 56.287 -0.045 0.000 1.052 224 K CB 0.430 32.890 32.500 -0.066 0.000 0.861 224 K HN 0.401 nan 8.250 nan 0.000 0.535 225 L N 0.329 121.523 121.223 -0.048 0.000 2.333 225 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 225 L C -0.666 176.183 176.870 -0.034 0.000 1.014 225 L CA -1.136 53.678 54.840 -0.043 0.000 0.820 225 L CB 1.763 43.785 42.059 -0.063 0.000 1.352 225 L HN -0.085 nan 8.230 nan 0.000 0.421 226 N N -0.466 118.218 118.700 -0.026 0.000 2.823 226 N HA 0.816 5.556 4.740 -0.000 0.000 0.251 226 N C -1.173 174.328 175.510 -0.015 0.000 1.392 226 N CA 0.083 53.121 53.050 -0.020 0.000 0.864 226 N CB 2.680 41.158 38.487 -0.015 0.000 1.481 226 N HN 0.842 nan 8.380 nan 0.000 0.508 227 G N -0.380 108.414 108.800 -0.011 0.000 2.428 227 G HA2 0.591 4.551 3.960 -0.000 0.000 0.304 227 G HA3 0.591 4.551 3.960 -0.000 0.000 0.304 227 G C -1.474 173.425 174.900 -0.001 0.000 1.303 227 G CA -0.269 44.829 45.100 -0.004 0.000 0.825 227 G HN 0.734 nan 8.290 nan 0.000 0.484 228 M N -1.613 117.991 119.600 0.005 0.000 2.843 228 M HA 0.916 5.396 4.480 -0.000 0.000 0.273 228 M C -0.959 175.352 176.300 0.017 0.000 1.286 228 M CA -1.073 54.230 55.300 0.005 0.000 0.807 228 M CB 1.773 34.373 32.600 0.001 0.000 1.684 228 M HN 1.673 nan 8.290 nan 0.000 0.458 229 A N 1.293 124.120 122.820 0.013 0.000 2.469 229 A HA 0.932 5.252 4.320 -0.000 0.000 0.299 229 A C -1.189 176.407 177.584 0.019 0.000 1.098 229 A CA -0.876 51.178 52.037 0.028 0.000 0.737 229 A CB 2.106 21.113 19.000 0.011 0.000 1.312 229 A HN 0.858 nan 8.150 nan 0.000 0.414 230 M N 2.627 122.250 119.600 0.039 0.000 2.067 230 M HA 0.345 4.825 4.480 -0.000 0.000 0.286 230 M C -0.803 175.529 176.300 0.053 0.000 0.922 230 M CA -0.514 54.804 55.300 0.031 0.000 0.937 230 M CB 1.375 33.990 32.600 0.025 0.000 1.550 230 M HN 0.595 nan 8.290 nan 0.000 0.433 231 R N 2.364 122.888 120.500 0.041 0.000 2.340 231 R HA 0.611 4.951 4.340 -0.000 0.000 0.300 231 R C -0.175 176.174 176.300 0.082 0.000 1.069 231 R CA -0.233 55.910 56.100 0.071 0.000 0.984 231 R CB 0.912 31.241 30.300 0.047 0.000 1.003 231 R HN 0.639 nan 8.270 nan 0.000 0.459 232 V N 0.488 120.458 119.914 0.094 0.000 3.074 232 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 232 V C -2.352 173.818 176.094 0.127 0.000 1.117 232 V CA -2.675 59.677 62.300 0.086 0.000 1.014 232 V CB 2.350 34.200 31.823 0.045 0.000 1.057 232 V HN 0.435 nan 8.190 nan 0.000 0.438 233 P HA 0.148 nan 4.420 nan 0.000 0.262 233 P C -0.116 177.220 177.300 0.059 0.000 1.647 233 P CA 0.638 63.875 63.100 0.228 0.000 0.865 233 P CB -0.921 30.877 31.700 0.164 0.000 1.834 234 T N -3.769 110.654 114.554 -0.220 0.000 2.863 234 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 234 T C -2.147 172.060 174.700 -0.821 0.000 1.009 234 T CA -2.480 59.424 62.100 -0.326 0.000 0.989 234 T CB 2.414 71.171 68.868 -0.184 0.000 1.004 234 T HN -0.166 nan 8.240 nan 0.000 0.455 235 P HA 0.104 nan 4.420 nan 0.000 0.227 235 P C -0.001 177.087 177.300 -0.352 0.000 1.161 235 P CA 0.567 63.314 63.100 -0.588 0.000 0.788 235 P CB 0.129 31.723 31.700 -0.178 0.000 0.822 236 N N -1.694 116.840 118.700 -0.277 0.000 3.043 236 N HA 0.352 5.092 4.740 -0.000 0.000 0.243 236 N C -1.953 173.450 175.510 -0.178 0.000 1.347 236 N CA -0.371 52.566 53.050 -0.190 0.000 0.896 236 N CB 1.249 39.652 38.487 -0.139 0.000 1.501 236 N HN -0.277 nan 8.380 nan 0.000 0.504 237 V N 0.237 120.032 119.914 -0.198 0.000 3.313 237 V HA -0.050 4.070 4.120 -0.000 0.000 0.477 237 V C -0.714 175.180 176.094 -0.334 0.000 0.682 237 V CA 0.143 62.319 62.300 -0.208 0.000 2.019 237 V CB -1.285 30.494 31.823 -0.072 0.000 2.473 237 V HN 0.828 nan 8.190 nan 0.000 0.500 238 S N 1.967 117.303 115.700 -0.606 0.000 2.740 238 S HA 0.949 5.419 4.470 -0.000 0.000 0.300 238 S C -0.615 173.699 174.600 -0.477 0.000 1.147 238 S CA -0.273 57.504 58.200 -0.705 0.000 0.871 238 S CB 2.521 64.938 63.200 -1.304 0.000 1.173 238 S HN 1.860 nan 8.310 nan 0.000 0.510 239 V N 1.235 121.020 119.914 -0.214 0.000 2.817 239 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 239 V C -1.540 174.584 176.094 0.050 0.000 1.151 239 V CA -0.457 61.766 62.300 -0.128 0.000 0.929 239 V CB 1.796 33.229 31.823 -0.650 0.000 1.030 239 V HN 0.684 nan 8.190 nan 0.000 0.427 240 V N 5.117 125.092 119.914 0.101 0.000 2.481 240 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 240 V C -0.460 175.628 176.094 -0.011 0.000 1.042 240 V CA -0.220 62.134 62.300 0.091 0.000 0.928 240 V CB 1.776 33.692 31.823 0.154 0.000 0.986 240 V HN 0.957 nan 8.190 nan 0.000 0.462 241 D N 4.393 124.797 120.400 0.006 0.000 2.454 241 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 241 D C -1.068 175.255 176.300 0.039 0.000 1.129 241 D CA -0.358 53.628 54.000 -0.023 0.000 0.877 241 D CB 1.452 42.221 40.800 -0.051 0.000 1.082 241 D HN 0.336 nan 8.370 nan 0.000 0.537 242 L N 4.400 125.675 121.223 0.085 0.000 2.296 242 L HA 0.586 4.926 4.340 -0.000 0.000 0.286 242 L C -1.429 175.485 176.870 0.073 0.000 1.023 242 L CA -0.637 54.273 54.840 0.117 0.000 0.812 242 L CB 1.786 44.002 42.059 0.262 0.000 1.223 242 L HN 0.187 nan 8.230 nan 0.000 0.421 243 V N 5.502 125.443 119.914 0.046 0.000 2.350 243 V HA 0.867 4.987 4.120 -0.000 0.000 0.285 243 V C 0.037 176.151 176.094 0.034 0.000 1.014 243 V CA -0.134 62.183 62.300 0.029 0.000 0.831 243 V CB 0.938 32.768 31.823 0.011 0.000 1.000 243 V HN 0.976 nan 8.190 nan 0.000 0.433 244 A N 4.138 126.983 122.820 0.041 0.000 2.401 244 A HA 0.855 5.175 4.320 -0.000 0.000 0.310 244 A C -0.617 176.987 177.584 0.034 0.000 1.075 244 A CA -0.684 51.379 52.037 0.043 0.000 0.746 244 A CB 1.567 20.610 19.000 0.070 0.000 1.277 244 A HN 0.587 nan 8.150 nan 0.000 0.425 245 E N 1.201 121.420 120.200 0.033 0.000 2.167 245 E HA 0.411 4.761 4.350 -0.000 0.000 0.284 245 E C -1.048 175.581 176.600 0.048 0.000 1.016 245 E CA -0.354 56.063 56.400 0.028 0.000 0.817 245 E CB 1.286 31.000 29.700 0.023 0.000 1.080 245 E HN 0.421 nan 8.360 nan 0.000 0.397 246 L N 2.600 123.848 121.223 0.042 0.000 2.375 246 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 246 L C 1.630 178.539 176.870 0.065 0.000 1.058 246 L CA 0.165 55.048 54.840 0.073 0.000 0.803 246 L CB 0.719 42.807 42.059 0.049 0.000 1.212 246 L HN 0.539 nan 8.230 nan 0.000 0.451 247 E N 0.351 120.606 120.200 0.091 0.000 2.076 247 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 247 E C 0.279 176.915 176.600 0.059 0.000 0.979 247 E CA 0.674 57.115 56.400 0.068 0.000 0.807 247 E CB 0.267 30.008 29.700 0.069 0.000 0.761 247 E HN 0.360 nan 8.360 nan 0.000 0.454 248 K N 1.527 121.979 120.400 0.087 0.000 2.098 248 K HA 0.121 4.441 4.320 -0.000 0.000 0.261 248 K C -0.467 176.149 176.600 0.026 0.000 0.987 248 K CA -0.268 56.065 56.287 0.077 0.000 0.916 248 K CB 1.123 33.714 32.500 0.152 0.000 1.039 248 K HN -0.145 nan 8.250 nan 0.000 0.455 249 E N 1.684 121.889 120.200 0.008 0.000 2.313 249 E HA 0.178 4.528 4.350 -0.000 0.000 0.276 249 E C -0.609 175.950 176.600 -0.068 0.000 1.031 249 E CA -0.473 55.909 56.400 -0.029 0.000 0.857 249 E CB 1.292 30.983 29.700 -0.016 0.000 1.040 249 E HN 0.426 nan 8.360 nan 0.000 0.408 250 V N -0.156 119.678 119.914 -0.134 0.000 3.182 250 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 250 V C -0.314 175.687 176.094 -0.155 0.000 1.240 250 V CA -0.835 61.338 62.300 -0.213 0.000 1.063 250 V CB 1.706 33.218 31.823 -0.518 0.000 1.076 250 V HN 0.775 nan 8.190 nan 0.000 0.446 251 T N -2.182 112.285 114.554 -0.146 0.000 2.930 251 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 251 T C 0.785 175.427 174.700 -0.096 0.000 1.052 251 T CA -0.014 62.032 62.100 -0.090 0.000 1.017 251 T CB 1.517 70.357 68.868 -0.047 0.000 1.137 251 T HN 0.780 nan 8.240 nan 0.000 0.511 252 V N 1.226 121.105 119.914 -0.058 0.000 2.332 252 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 252 V C 2.644 178.734 176.094 -0.008 0.000 1.055 252 V CA 2.178 64.456 62.300 -0.037 0.000 1.038 252 V CB -1.084 30.729 31.823 -0.017 0.000 0.651 252 V HN 0.928 nan 8.190 nan 0.000 0.450 253 E N 0.033 120.234 120.200 0.002 0.000 2.110 253 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 253 E C 2.194 178.816 176.600 0.036 0.000 0.988 253 E CA 1.316 57.732 56.400 0.027 0.000 0.804 253 E CB -0.222 29.491 29.700 0.022 0.000 0.745 253 E HN 0.668 nan 8.360 nan 0.000 0.458 254 E N -0.016 120.193 120.200 0.015 0.000 2.072 254 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 254 E C 2.066 178.746 176.600 0.135 0.000 0.985 254 E CA 1.014 57.451 56.400 0.062 0.000 0.801 254 E CB 0.075 29.788 29.700 0.022 0.000 0.750 254 E HN 0.076 nan 8.360 nan 0.000 0.452 255 V N 1.622 121.533 119.914 -0.004 0.000 2.307 255 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 255 V C 1.795 177.991 176.094 0.171 0.000 1.045 255 V CA 1.938 64.278 62.300 0.067 0.000 1.024 255 V CB -0.584 31.191 31.823 -0.080 0.000 0.651 255 V HN 0.284 nan 8.190 nan 0.000 0.449 256 N N -0.033 118.743 118.700 0.127 0.000 2.188 256 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 256 N C 1.909 177.448 175.510 0.048 0.000 1.018 256 N CA 1.093 54.258 53.050 0.193 0.000 0.858 256 N CB -0.234 38.401 38.487 0.247 0.000 0.989 256 N HN 0.487 nan 8.380 nan 0.000 0.426 257 A N 1.148 123.988 122.820 0.032 0.000 1.902 257 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 257 A C 2.304 179.862 177.584 -0.043 0.000 1.181 257 A CA 1.636 53.648 52.037 -0.043 0.000 0.623 257 A CB -0.758 18.248 19.000 0.011 0.000 0.818 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 A N -0.256 122.605 122.820 0.068 0.000 1.902 258 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 258 A C 2.168 179.757 177.584 0.009 0.000 1.181 258 A CA 1.468 53.531 52.037 0.043 0.000 0.623 258 A CB -0.581 18.478 19.000 0.099 0.000 0.818 258 A HN 0.470 nan 8.150 nan 0.000 0.443 259 L N -0.722 120.531 121.223 0.050 0.000 2.056 259 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 259 L C 2.636 179.467 176.870 -0.065 0.000 1.078 259 L CA 1.901 56.779 54.840 0.063 0.000 0.749 259 L CB -0.409 41.753 42.059 0.172 0.000 0.901 259 L HN 0.453 nan 8.230 nan 0.000 0.433 260 K N 0.412 120.593 120.400 -0.365 0.000 2.057 260 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 260 K C 2.160 178.613 176.600 -0.245 0.000 1.049 260 K CA 1.244 57.165 56.287 -0.611 0.000 0.931 260 K CB -0.064 31.779 32.500 -1.095 0.000 0.714 260 K HN 0.253 nan 8.250 nan 0.000 0.440 261 A N 1.158 123.877 122.820 -0.168 0.000 1.883 261 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 261 A C 2.346 179.898 177.584 -0.055 0.000 1.186 261 A CA 2.004 53.985 52.037 -0.093 0.000 0.624 261 A CB -0.895 18.062 19.000 -0.070 0.000 0.822 261 A HN 0.487 nan 8.150 nan 0.000 0.444 262 A N -0.283 122.514 122.820 -0.038 0.000 1.902 262 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 262 A C 2.500 180.090 177.584 0.009 0.000 1.181 262 A CA 2.037 54.070 52.037 -0.008 0.000 0.623 262 A CB -1.006 18.002 19.000 0.013 0.000 0.818 262 A HN 1.094 nan 8.150 nan 0.000 0.443 263 A N -0.039 122.791 122.820 0.016 0.000 1.933 263 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 263 A C 1.833 179.435 177.584 0.031 0.000 1.175 263 A CA 1.627 53.693 52.037 0.048 0.000 0.628 263 A CB -0.424 18.633 19.000 0.095 0.000 0.814 263 A HN 0.656 nan 8.150 nan 0.000 0.444 264 E N -0.833 119.367 120.200 0.001 0.000 2.474 264 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 264 E C 1.376 177.975 176.600 -0.002 0.000 1.041 264 E CA 0.178 56.578 56.400 0.001 0.000 0.874 264 E CB 0.199 29.890 29.700 -0.015 0.000 0.914 264 E HN 0.559 nan 8.360 nan 0.000 0.498 265 G N 2.024 110.820 108.800 -0.006 0.000 3.441 265 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.195 265 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.195 265 G C 0.965 175.866 174.900 0.000 0.000 1.633 265 G CA 0.165 45.261 45.100 -0.006 0.000 0.895 265 G HN 0.182 nan 8.290 nan 0.000 0.654 266 E N 0.046 120.245 120.200 -0.003 0.000 2.147 266 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 266 E C 1.878 178.480 176.600 0.005 0.000 1.005 266 E CA 1.180 57.579 56.400 -0.000 0.000 0.810 266 E CB -0.328 29.368 29.700 -0.005 0.000 0.736 266 E HN 0.318 nan 8.360 nan 0.000 0.460 267 L N 0.844 122.074 121.223 0.011 0.000 2.653 267 L HA 0.177 4.517 4.340 -0.000 0.000 0.231 267 L C 0.893 177.780 176.870 0.028 0.000 1.153 267 L CA -0.400 54.452 54.840 0.020 0.000 0.933 267 L CB -0.020 42.059 42.059 0.034 0.000 1.175 267 L HN 0.024 nan 8.230 nan 0.000 0.473 268 K N 0.782 121.196 120.400 0.023 0.000 2.511 268 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 268 K C 1.258 177.873 176.600 0.026 0.000 1.008 268 K CA 1.115 57.419 56.287 0.027 0.000 1.050 268 K CB 0.316 32.828 32.500 0.020 0.000 0.889 268 K HN 0.252 nan 8.250 nan 0.000 0.484 269 G N 3.585 112.404 108.800 0.031 0.000 2.268 269 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.240 269 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.240 269 G C 0.587 175.504 174.900 0.028 0.000 1.010 269 G CA 0.237 45.352 45.100 0.024 0.000 0.618 269 G HN 0.528 nan 8.290 nan 0.000 0.516 270 I N -0.450 120.141 120.570 0.035 0.000 3.136 270 I HA 0.441 4.611 4.170 -0.000 0.000 0.262 270 I C 1.001 177.158 176.117 0.068 0.000 1.132 270 I CA 0.391 61.714 61.300 0.039 0.000 1.450 270 I CB -0.678 37.336 38.000 0.022 0.000 1.315 270 I HN 0.264 nan 8.210 nan 0.000 0.460 271 L N 1.144 122.414 121.223 0.077 0.000 2.317 271 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 271 L C -0.285 176.655 176.870 0.116 0.000 1.024 271 L CA -0.238 54.668 54.840 0.110 0.000 0.810 271 L CB 1.310 43.442 42.059 0.121 0.000 1.240 271 L HN 0.158 nan 8.230 nan 0.000 0.427 272 A N 4.009 126.915 122.820 0.143 0.000 2.386 272 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 272 A C -1.990 175.731 177.584 0.227 0.000 1.128 272 A CA -0.467 51.670 52.037 0.166 0.000 0.789 272 A CB 1.136 20.232 19.000 0.158 0.000 1.325 272 A HN 0.740 nan 8.150 nan 0.000 0.437 273 Y N 0.477 120.824 120.300 0.077 0.000 2.386 273 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 273 Y C -0.301 175.649 175.900 0.085 0.000 1.002 273 Y CA -0.240 57.901 58.100 0.069 0.000 1.068 273 Y CB 1.923 40.411 38.460 0.047 0.000 1.203 273 Y HN 0.757 nan 8.280 nan 0.000 0.443 274 S N 4.184 119.702 115.700 -0.303 0.000 2.521 274 S HA 0.412 4.882 4.470 -0.000 0.000 0.295 274 S C -0.408 173.993 174.600 -0.332 0.000 1.098 274 S CA -0.553 57.536 58.200 -0.185 0.000 0.999 274 S CB 1.371 64.600 63.200 0.048 0.000 1.034 274 S HN 0.893 nan 8.310 nan 0.000 0.483 275 E N 1.824 121.912 120.200 -0.186 0.000 2.548 275 E HA 0.175 4.525 4.350 -0.000 0.000 0.206 275 E C -0.331 176.243 176.600 -0.043 0.000 1.005 275 E CA -0.049 56.275 56.400 -0.127 0.000 0.951 275 E CB 0.538 30.216 29.700 -0.038 0.000 1.035 275 E HN 0.623 nan 8.360 nan 0.000 0.470 276 E N 2.220 122.405 120.200 -0.026 0.000 2.277 276 E HA 0.156 4.506 4.350 -0.000 0.000 0.274 276 E C -2.265 174.348 176.600 0.021 0.000 1.022 276 E CA -1.962 54.432 56.400 -0.010 0.000 0.853 276 E CB 1.307 30.988 29.700 -0.031 0.000 1.086 276 E HN -0.024 nan 8.360 nan 0.000 0.397 277 P HA 0.192 nan 4.420 nan 0.000 0.238 277 P C -0.492 176.830 177.300 0.038 0.000 1.794 277 P CA 0.155 63.282 63.100 0.046 0.000 1.088 277 P CB 0.005 31.721 31.700 0.027 0.000 1.923 278 L N 2.247 123.507 121.223 0.061 0.000 2.376 278 L HA 0.665 5.005 4.340 -0.000 0.000 0.267 278 L C 0.982 177.851 176.870 -0.001 0.000 1.035 278 L CA -1.261 53.561 54.840 -0.030 0.000 0.800 278 L CB 1.442 43.405 42.059 -0.161 0.000 1.290 278 L HN 0.059 nan 8.230 nan 0.000 0.462 279 V N -3.264 116.555 119.914 -0.159 0.000 3.155 279 V HA 0.402 4.522 4.120 -0.000 0.000 0.313 279 V C 0.880 176.692 176.094 -0.471 0.000 1.162 279 V CA -0.002 62.203 62.300 -0.158 0.000 1.048 279 V CB 1.400 33.199 31.823 -0.039 0.000 1.092 279 V HN 0.902 nan 8.190 nan 0.000 0.447 280 S N 0.446 115.931 115.700 -0.359 0.000 2.374 280 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 280 S C 1.821 176.298 174.600 -0.204 0.000 1.037 280 S CA 1.692 59.703 58.200 -0.315 0.000 1.024 280 S CB -0.730 62.496 63.200 0.043 0.000 0.861 280 S HN 0.803 nan 8.310 nan 0.000 0.456 281 R N 1.769 122.176 120.500 -0.155 0.000 2.117 281 R HA -0.064 4.276 4.340 -0.000 0.000 0.243 281 R C 1.716 177.908 176.300 -0.181 0.000 1.143 281 R CA 1.559 57.578 56.100 -0.136 0.000 0.968 281 R CB -1.305 28.930 30.300 -0.109 0.000 0.863 281 R HN 0.580 nan 8.270 nan 0.000 0.444 282 D N -0.564 119.675 120.400 -0.269 0.000 2.263 282 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 282 D C 1.180 177.163 176.300 -0.529 0.000 0.971 282 D CA 1.065 54.828 54.000 -0.395 0.000 0.867 282 D CB -0.113 40.387 40.800 -0.501 0.000 0.929 282 D HN 0.335 nan 8.370 nan 0.000 0.492 283 Y N -0.048 120.052 120.300 -0.333 0.000 2.457 283 Y HA 0.106 4.656 4.550 -0.000 0.000 0.263 283 Y C 0.660 176.486 175.900 -0.125 0.000 1.164 283 Y CA -0.601 57.351 58.100 -0.247 0.000 1.274 283 Y CB -0.079 38.191 38.460 -0.317 0.000 1.097 283 Y HN -0.216 nan 8.280 nan 0.000 0.523 284 N N 0.749 119.436 118.700 -0.022 0.000 2.452 284 N HA 0.274 5.014 4.740 -0.000 0.000 0.266 284 N C 0.980 176.526 175.510 0.060 0.000 1.209 284 N CA 1.513 54.578 53.050 0.025 0.000 0.929 284 N CB 0.455 38.919 38.487 -0.037 0.000 1.063 284 N HN 0.486 nan 8.380 nan 0.000 0.472 285 G N 1.440 110.323 108.800 0.139 0.000 2.213 285 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 285 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 285 G C 0.210 175.115 174.900 0.007 0.000 0.992 285 G CA 0.178 45.328 45.100 0.084 0.000 0.632 285 G HN 0.819 nan 8.290 nan 0.000 0.511 286 S N 1.081 116.799 115.700 0.030 0.000 2.537 286 S HA 0.419 4.889 4.470 -0.000 0.000 0.286 286 S C 1.827 176.414 174.600 -0.021 0.000 1.299 286 S CA 1.385 59.600 58.200 0.026 0.000 1.067 286 S CB 0.822 64.115 63.200 0.155 0.000 0.864 286 S HN 1.237 nan 8.310 nan 0.000 0.494 287 T N 1.965 116.444 114.554 -0.125 0.000 3.081 287 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 287 T C 0.812 175.444 174.700 -0.113 0.000 1.100 287 T CA 0.326 62.253 62.100 -0.289 0.000 1.038 287 T CB -0.636 67.831 68.868 -0.668 0.000 0.962 287 T HN 0.593 nan 8.240 nan 0.000 0.516 288 V N -0.112 119.799 119.914 -0.005 0.000 3.264 288 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 288 V C 1.201 177.355 176.094 0.100 0.000 1.086 288 V CA -0.322 62.008 62.300 0.051 0.000 1.090 288 V CB 0.959 32.832 31.823 0.083 0.000 1.112 288 V HN 0.210 nan 8.190 nan 0.000 0.472 289 S N 0.335 116.095 115.700 0.099 0.000 2.503 289 S HA 0.206 4.676 4.470 -0.000 0.000 0.217 289 S C 0.750 175.428 174.600 0.131 0.000 0.999 289 S CA 0.819 59.089 58.200 0.116 0.000 0.914 289 S CB 0.018 63.260 63.200 0.069 0.000 0.782 289 S HN 1.077 nan 8.310 nan 0.000 0.520 290 S N 0.665 116.450 115.700 0.142 0.000 2.563 290 S HA 0.441 4.910 4.470 -0.000 0.000 0.279 290 S C -1.492 173.196 174.600 0.147 0.000 1.155 290 S CA -0.509 57.785 58.200 0.156 0.000 0.928 290 S CB 1.427 64.739 63.200 0.186 0.000 1.107 290 S HN 0.036 nan 8.310 nan 0.000 0.462 291 T N 5.517 120.147 114.554 0.127 0.000 2.847 291 T HA 0.422 4.771 4.350 -0.000 0.000 0.291 291 T C -0.213 174.514 174.700 0.045 0.000 0.998 291 T CA -0.540 61.639 62.100 0.131 0.000 0.967 291 T CB 0.445 69.449 68.868 0.226 0.000 0.954 291 T HN 0.561 nan 8.240 nan 0.000 0.441 292 I N 3.258 123.830 120.570 0.004 0.000 2.598 292 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 292 I C 0.961 177.004 176.117 -0.122 0.000 1.140 292 I CA -0.107 61.120 61.300 -0.122 0.000 1.420 292 I CB 0.228 38.202 38.000 -0.043 0.000 1.387 292 I HN 0.710 nan 8.210 nan 0.000 0.553 293 D N 6.683 126.999 120.400 -0.140 0.000 2.522 293 D HA 0.242 4.882 4.640 -0.000 0.000 0.218 293 D C 1.047 177.260 176.300 -0.146 0.000 1.149 293 D CA -0.171 53.799 54.000 -0.050 0.000 0.981 293 D CB 1.014 41.786 40.800 -0.047 0.000 1.041 293 D HN 0.669 nan 8.370 nan 0.000 0.518 294 A N 4.003 126.665 122.820 -0.263 0.000 1.986 294 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 294 A C 2.214 179.737 177.584 -0.102 0.000 1.171 294 A CA 0.878 52.770 52.037 -0.242 0.000 0.640 294 A CB -0.311 18.374 19.000 -0.524 0.000 0.811 294 A HN 0.689 nan 8.150 nan 0.000 0.451 295 L N -0.492 120.684 121.223 -0.078 0.000 2.265 295 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 295 L C 2.302 179.153 176.870 -0.032 0.000 1.117 295 L CA 1.216 56.037 54.840 -0.033 0.000 0.782 295 L CB -0.171 41.883 42.059 -0.008 0.000 0.914 295 L HN 0.317 nan 8.230 nan 0.000 0.441 296 S N -1.692 113.977 115.700 -0.053 0.000 2.528 296 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 296 S C 0.882 175.444 174.600 -0.065 0.000 0.985 296 S CA 0.029 58.191 58.200 -0.063 0.000 0.914 296 S CB -0.005 63.135 63.200 -0.101 0.000 0.776 296 S HN 0.338 nan 8.310 nan 0.000 0.526 297 T N 4.641 119.159 114.554 -0.060 0.000 2.908 297 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 297 T C -0.044 174.635 174.700 -0.034 0.000 1.019 297 T CA 0.505 62.577 62.100 -0.047 0.000 1.152 297 T CB -0.049 68.806 68.868 -0.021 0.000 0.966 297 T HN 0.416 nan 8.240 nan 0.000 0.540 298 M N 1.020 120.598 119.600 -0.037 0.000 2.575 298 M HA 0.868 5.348 4.480 -0.000 0.000 0.284 298 M C -1.771 174.507 176.300 -0.037 0.000 1.253 298 M CA -1.192 54.088 55.300 -0.032 0.000 0.861 298 M CB 2.100 34.682 32.600 -0.029 0.000 1.733 298 M HN 0.217 nan 8.290 nan 0.000 0.462 299 V N 1.808 121.699 119.914 -0.038 0.000 2.888 299 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 299 V C -1.043 175.030 176.094 -0.035 0.000 1.114 299 V CA -0.549 61.724 62.300 -0.045 0.000 0.940 299 V CB 2.479 34.263 31.823 -0.065 0.000 1.021 299 V HN 0.847 nan 8.190 nan 0.000 0.426 300 I N 2.364 122.915 120.570 -0.032 0.000 2.498 300 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 300 I C -0.151 175.952 176.117 -0.025 0.000 1.032 300 I CA -0.425 60.861 61.300 -0.024 0.000 1.073 300 I CB 1.962 39.951 38.000 -0.018 0.000 1.251 300 I HN 0.680 nan 8.210 nan 0.000 0.426 301 D N 4.286 124.673 120.400 -0.022 0.000 3.039 301 D HA -0.204 4.436 4.640 -0.000 0.000 0.222 301 D C 1.268 177.552 176.300 -0.027 0.000 1.179 301 D CA 1.754 55.742 54.000 -0.020 0.000 0.880 301 D CB -1.152 39.639 40.800 -0.015 0.000 1.115 301 D HN 1.140 nan 8.370 nan 0.000 0.416 302 G N -0.659 108.118 108.800 -0.038 0.000 2.186 302 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.266 302 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.266 302 G C 1.197 176.061 174.900 -0.060 0.000 0.982 302 G CA 1.262 46.329 45.100 -0.055 0.000 0.670 302 G HN 0.434 nan 8.290 nan 0.000 0.533 303 K N -1.295 119.080 120.400 -0.042 0.000 2.424 303 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 303 K C 1.161 177.746 176.600 -0.025 0.000 1.190 303 K CA 0.210 56.479 56.287 -0.030 0.000 0.935 303 K CB 0.318 32.811 32.500 -0.013 0.000 1.087 303 K HN 0.528 nan 8.250 nan 0.000 0.524 304 M N 1.831 121.416 119.600 -0.025 0.000 2.238 304 M HA 0.278 4.758 4.480 -0.000 0.000 0.350 304 M C -1.195 175.089 176.300 -0.026 0.000 1.138 304 M CA -0.440 54.850 55.300 -0.016 0.000 1.040 304 M CB 1.584 34.178 32.600 -0.010 0.000 1.639 304 M HN -0.204 nan 8.290 nan 0.000 0.451 305 V N 5.198 125.102 119.914 -0.017 0.000 2.914 305 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 305 V C -1.528 174.565 176.094 -0.001 0.000 1.084 305 V CA -0.687 61.600 62.300 -0.022 0.000 0.963 305 V CB 2.408 34.210 31.823 -0.034 0.000 1.025 305 V HN 0.946 nan 8.190 nan 0.000 0.432 306 K N 4.345 124.737 120.400 -0.013 0.000 2.376 306 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 306 K C -2.038 174.542 176.600 -0.034 0.000 0.939 306 K CA -0.516 55.763 56.287 -0.014 0.000 0.809 306 K CB 1.971 34.454 32.500 -0.029 0.000 1.121 306 K HN 0.550 nan 8.250 nan 0.000 0.425 307 V N 4.400 124.295 119.914 -0.032 0.000 2.540 307 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 307 V C -0.751 175.211 176.094 -0.219 0.000 1.035 307 V CA -0.910 61.308 62.300 -0.136 0.000 0.873 307 V CB 1.869 33.607 31.823 -0.142 0.000 0.992 307 V HN 0.542 nan 8.190 nan 0.000 0.428 308 V N 3.473 123.205 119.914 -0.302 0.000 2.448 308 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 308 V C -0.079 175.736 176.094 -0.466 0.000 1.025 308 V CA -0.201 61.890 62.300 -0.347 0.000 0.859 308 V CB 1.912 33.537 31.823 -0.329 0.000 0.988 308 V HN 0.862 nan 8.190 nan 0.000 0.431 309 S N 3.961 119.394 115.700 -0.444 0.000 2.571 309 S HA 0.649 5.119 4.470 -0.000 0.000 0.284 309 S C -1.303 173.157 174.600 -0.234 0.000 1.128 309 S CA -0.588 57.397 58.200 -0.358 0.000 0.970 309 S CB 0.828 63.831 63.200 -0.329 0.000 1.039 309 S HN 0.546 nan 8.310 nan 0.000 0.485 310 W N 3.857 125.029 121.300 -0.214 0.000 2.303 310 W HA 0.601 5.261 4.660 -0.000 0.000 0.334 310 W C -0.323 176.190 176.519 -0.010 0.000 1.197 310 W CA -0.331 56.832 57.345 -0.303 0.000 1.262 310 W CB 0.654 29.460 29.460 -1.090 0.000 1.153 310 W HN 0.689 nan 8.180 nan 0.000 0.596 311 Y N -0.474 119.876 120.300 0.084 0.000 2.424 311 Y HA 0.208 4.758 4.550 -0.000 0.000 0.323 311 Y C -1.133 174.813 175.900 0.077 0.000 1.174 311 Y CA -1.578 56.567 58.100 0.075 0.000 1.060 311 Y CB 0.817 39.317 38.460 0.066 0.000 1.314 311 Y HN 0.300 nan 8.280 nan 0.000 0.439 312 D N 4.417 124.907 120.400 0.149 0.000 2.402 312 D HA 0.021 4.661 4.640 -0.000 0.000 0.235 312 D C 0.681 177.050 176.300 0.115 0.000 1.226 312 D CA -0.008 54.036 54.000 0.074 0.000 0.918 312 D CB 0.490 41.370 40.800 0.133 0.000 1.043 312 D HN 0.830 nan 8.370 nan 0.000 0.506 313 N N 3.119 121.802 118.700 -0.028 0.000 2.417 313 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 313 N C 0.692 176.301 175.510 0.165 0.000 1.027 313 N CA 0.979 54.091 53.050 0.103 0.000 0.891 313 N CB 0.172 38.608 38.487 -0.085 0.000 0.956 313 N HN 0.579 nan 8.380 nan 0.000 0.442 314 E N 0.222 120.517 120.200 0.157 0.000 2.094 314 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 314 E C 1.662 178.363 176.600 0.168 0.000 0.950 314 E CA 0.921 57.431 56.400 0.182 0.000 0.842 314 E CB -0.063 29.781 29.700 0.240 0.000 0.816 314 E HN 0.266 nan 8.360 nan 0.000 0.465 315 T N 0.793 115.414 114.554 0.113 0.000 2.701 315 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 315 T C 1.925 176.742 174.700 0.195 0.000 1.040 315 T CA 1.288 63.441 62.100 0.088 0.000 1.147 315 T CB -0.687 68.179 68.868 -0.003 0.000 0.865 315 T HN 0.321 nan 8.240 nan 0.000 0.426 316 G N 0.139 109.042 108.800 0.172 0.000 2.480 316 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 316 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 316 G C 1.402 176.430 174.900 0.214 0.000 1.200 316 G CA 0.946 46.151 45.100 0.174 0.000 0.782 316 G HN 0.516 nan 8.290 nan 0.000 0.554 317 Y N 1.915 122.296 120.300 0.134 0.000 2.165 317 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 317 Y C 3.201 179.153 175.900 0.087 0.000 1.155 317 Y CA 1.916 60.081 58.100 0.107 0.000 1.164 317 Y CB -0.253 38.276 38.460 0.115 0.000 0.978 317 Y HN 0.231 nan 8.280 nan 0.000 0.513 318 S N -0.662 115.158 115.700 0.200 0.000 2.370 318 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 318 S C 1.826 176.394 174.600 -0.052 0.000 1.033 318 S CA 1.413 59.654 58.200 0.068 0.000 1.011 318 S CB -0.572 62.677 63.200 0.082 0.000 0.852 318 S HN 0.618 nan 8.310 nan 0.000 0.457 319 H N 0.791 119.833 119.070 -0.046 0.000 2.387 319 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 319 H C 2.305 177.572 175.328 -0.102 0.000 1.090 319 H CA 1.095 57.107 56.048 -0.060 0.000 1.332 319 H CB 0.080 29.824 29.762 -0.030 0.000 1.386 319 H HN 0.151 nan 8.280 nan 0.000 0.516 320 R N 0.512 120.985 120.500 -0.045 0.000 2.092 320 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 320 R C 2.477 178.638 176.300 -0.231 0.000 1.119 320 R CA 0.404 56.415 56.100 -0.148 0.000 0.970 320 R CB -0.900 29.274 30.300 -0.211 0.000 0.864 320 R HN 0.178 nan 8.270 nan 0.000 0.440 321 V N 0.618 120.344 119.914 -0.313 0.000 2.343 321 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 321 V C 2.515 178.510 176.094 -0.166 0.000 1.051 321 V CA 1.560 63.701 62.300 -0.264 0.000 1.036 321 V CB -0.415 31.273 31.823 -0.224 0.000 0.654 321 V HN 0.018 nan 8.190 nan 0.000 0.451 322 V N 0.089 119.911 119.914 -0.153 0.000 2.358 322 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 322 V C 2.263 178.297 176.094 -0.100 0.000 1.047 322 V CA 2.039 64.258 62.300 -0.135 0.000 1.035 322 V CB -0.707 31.009 31.823 -0.178 0.000 0.658 322 V HN 0.560 nan 8.190 nan 0.000 0.452 323 D N 0.042 120.391 120.400 -0.085 0.000 2.117 323 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 323 D C 1.987 178.265 176.300 -0.036 0.000 0.987 323 D CA 1.189 55.162 54.000 -0.045 0.000 0.829 323 D CB -0.281 40.496 40.800 -0.038 0.000 0.961 323 D HN 0.361 nan 8.370 nan 0.000 0.460 324 L N 0.928 122.099 121.223 -0.087 0.000 2.046 324 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 324 L C 2.124 178.954 176.870 -0.067 0.000 1.077 324 L CA 1.696 56.481 54.840 -0.092 0.000 0.747 324 L CB -0.746 41.224 42.059 -0.149 0.000 0.896 324 L HN -0.032 nan 8.230 nan 0.000 0.432 325 A N -0.370 122.398 122.820 -0.087 0.000 1.877 325 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 325 A C 2.468 180.011 177.584 -0.068 0.000 1.186 325 A CA 1.927 53.910 52.037 -0.090 0.000 0.620 325 A CB -1.250 17.692 19.000 -0.097 0.000 0.822 325 A HN 0.576 nan 8.150 nan 0.000 0.443 326 A N -1.639 121.153 122.820 -0.046 0.000 1.902 326 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 326 A C 2.160 179.730 177.584 -0.023 0.000 1.181 326 A CA 1.718 53.734 52.037 -0.034 0.000 0.623 326 A CB -0.826 18.161 19.000 -0.021 0.000 0.818 326 A HN 0.736 nan 8.150 nan 0.000 0.443 327 Y N 0.327 120.562 120.300 -0.108 0.000 2.145 327 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 327 Y C 2.042 177.858 175.900 -0.140 0.000 1.145 327 Y CA 1.856 59.892 58.100 -0.107 0.000 1.148 327 Y CB -0.228 38.158 38.460 -0.123 0.000 0.981 327 Y HN 0.261 nan 8.280 nan 0.000 0.507 328 I N -0.054 120.434 120.570 -0.136 0.000 2.226 328 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 328 I C 2.631 178.668 176.117 -0.133 0.000 1.100 328 I CA 1.213 62.336 61.300 -0.295 0.000 1.374 328 I CB -0.687 37.106 38.000 -0.344 0.000 1.057 328 I HN 0.353 nan 8.210 nan 0.000 0.413 329 A N 0.667 123.424 122.820 -0.105 0.000 1.933 329 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 329 A C 2.469 180.005 177.584 -0.081 0.000 1.175 329 A CA 2.108 54.104 52.037 -0.068 0.000 0.628 329 A CB -0.868 18.094 19.000 -0.062 0.000 0.814 329 A HN 0.533 nan 8.150 nan 0.000 0.444 330 S N -0.639 114.980 115.700 -0.134 0.000 2.442 330 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 330 S C 1.454 175.968 174.600 -0.143 0.000 1.007 330 S CA 1.335 59.447 58.200 -0.147 0.000 0.965 330 S CB -0.178 62.901 63.200 -0.202 0.000 0.773 330 S HN 0.407 nan 8.310 nan 0.000 0.504 331 K N 1.583 121.902 120.400 -0.136 0.000 2.444 331 K HA 0.321 4.641 4.320 -0.000 0.000 0.193 331 K C 1.018 177.616 176.600 -0.004 0.000 1.024 331 K CA 0.588 56.840 56.287 -0.057 0.000 1.077 331 K CB -0.387 32.146 32.500 0.054 0.000 0.833 331 K HN 0.624 nan 8.250 nan 0.000 0.517 332 G N 1.424 110.221 108.800 -0.006 0.000 3.039 332 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 332 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 332 G C -0.892 174.029 174.900 0.035 0.000 1.066 332 G CA -0.865 44.238 45.100 0.006 0.000 0.774 332 G HN -0.033 nan 8.290 nan 0.000 0.591 333 L N 0.000 121.239 121.223 0.027 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.865 54.840 0.041 0.000 0.813 333 L CB 0.000 42.076 42.059 0.029 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502